#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kfy s MET 2 N 0.00 -0.11 0.01 0.03 1.00 -1.26 -4.90 119.30 114.06 2kfy s MET 2 Ca 0.00 0.58 0.12 0.00 0.00 0.00 0.00 55.69 56.38 2kfy s MET 2 Cb 0.00 -1.67 0.50 0.00 0.00 0.00 0.00 34.83 33.66 2kfy s MET 2 CO 0.00 -3.11 1.37 1.28 0.00 0.00 0.00 175.02 174.56 2kfy n LEU 3 N -4.45 0.01 0.00 -0.03 4.77 -1.26 -4.88 117.00 111.16 2kfy n LEU 3 Ca 0.04 0.50 0.00 0.00 -0.03 0.00 0.00 56.01 56.53 2kfy n LEU 3 Cb 0.56 -0.50 0.00 0.00 -2.33 0.00 0.00 43.42 41.15 2kfy n LEU 3 CO 0.58 -0.31 0.00 0.61 -1.33 0.00 0.00 177.39 176.94 2kfy n GLY 4 N -0.31 -0.25 0.00 -0.72 0.00 -1.26 -4.86 105.19 97.79 2kfy n GLY 4 Ca 0.03 -1.06 0.09 0.00 0.00 0.00 0.00 46.02 45.08 2kfy n GLY 4 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2kfy n PRO 5 N -0.41 0.48 -0.10 1.61 -0.04 -1.26 -2.73 135.00 132.55 2kfy n PRO 5 Ca 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 63.50 63.50 2kfy n PRO 5 Cb 0.00 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 31.96 2kfy n PRO 5 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 2kfy n GLU 6 N -1.09 0.00 0.08 0.54 1.02 -1.26 -4.85 120.64 115.07 2kfy n GLU 6 Ca 0.12 -0.58 0.12 0.00 -0.02 0.00 0.00 57.16 56.80 2kfy n GLU 6 Cb 0.09 -0.48 0.13 0.00 -0.02 0.00 0.00 31.44 31.16 2kfy n GLU 6 CO 0.00 0.00 0.00 0.78 1.18 0.00 0.00 177.13 179.09 2kfy h GLY 7 N 0.00 0.00 -0.27 0.62 0.00 -1.85 -3.50 103.07 98.07 2kfy h GLY 7 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 47.33 47.36 2kfy h GLY 7 CO 0.00 0.00 -0.04 0.61 0.00 0.00 0.00 176.54 177.11 2kfy n GLY 8 N 1.29 -1.25 2.94 4.60 0.00 -1.26 -4.83 105.19 106.69 2kfy n GLY 8 Ca 0.02 -1.10 -0.00 0.00 0.00 0.00 0.00 46.02 44.95 2kfy n GLY 8 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kfy n GLU 9 N -1.80 -2.02 -4.35 1.61 1.02 -1.26 -4.41 120.64 109.43 2kfy n GLU 9 Ca 0.00 1.85 -0.30 0.00 -0.02 0.00 0.00 57.16 58.69 2kfy n GLU 9 Cb 0.05 -3.11 -0.04 0.00 -0.02 0.00 0.00 31.44 28.33 2kfy n GLU 9 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 2kfy s GLY 10 N -1.16 2.74 -0.16 0.62 0.00 -0.59 -4.65 107.32 104.11 2kfy s GLY 10 Ca -0.02 -0.69 -0.04 0.00 0.00 0.00 0.00 44.72 43.97 2kfy s GLY 10 CO 0.39 -2.08 2.93 0.69 0.00 0.00 0.00 173.10 175.02 2kfy n PHE 11 N -1.53 0.61 -4.13 1.90 3.72 -1.26 -4.65 117.46 112.12 2kfy n PHE 11 Ca -0.11 -1.59 -0.15 0.00 -0.05 0.00 0.00 57.45 55.54 2kfy n PHE 11 Cb 0.66 -1.28 -0.12 0.00 -0.94 0.00 0.00 39.48 37.80 2kfy n PHE 11 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 176.76 176.79 2kfy s VAL 12 N -0.44 0.74 0.05 -4.37 1.01 -1.26 -1.05 120.40 115.09 2kfy s VAL 12 Ca 0.49 -1.06 0.00 0.00 0.00 0.00 0.00 61.98 61.41 2kfy s VAL 12 Cb 0.27 -0.75 -0.04 0.00 0.00 0.00 0.00 36.38 35.87 2kfy s VAL 12 CO -0.06 -0.26 -0.04 0.68 0.00 0.00 0.00 175.10 175.42 2kfy s VAL 13 N -1.19 0.33 0.42 2.92 -7.23 -0.75 -1.80 120.40 113.10 2kfy s VAL 13 Ca -0.06 -1.62 -0.06 0.00 -1.81 0.00 0.00 61.98 58.43 2kfy s VAL 13 Cb -0.09 -1.26 -0.05 0.00 0.56 0.00 0.00 36.38 35.54 2kfy s VAL 13 CO 0.01 -0.84 0.73 -0.54 -0.31 0.00 0.00 175.10 174.15 2kfy s LYS 14 N -3.28 3.61 -0.05 4.82 1.02 0.63 -0.73 119.74 125.75 2kfy s LYS 14 Ca 0.03 0.19 -0.06 0.00 0.02 0.00 0.00 55.97 56.15 2kfy s LYS 14 Cb 0.03 -2.45 0.01 0.00 -0.52 0.00 0.00 37.83 34.91 2kfy s LYS 14 CO -0.06 -0.07 0.16 -1.17 -0.92 0.00 0.00 175.35 173.28 2kfy s LEU 15 N -4.31 1.41 0.00 3.17 1.98 -0.21 -2.76 118.68 117.96 2kfy s LEU 15 Ca 0.47 0.26 -0.22 0.00 -2.89 0.00 0.00 54.13 51.75 2kfy s LEU 15 Cb -0.10 0.56 0.05 0.00 0.66 0.00 0.00 46.19 47.36 2kfy s LEU 15 CO 0.38 -0.09 0.49 -0.60 -1.89 0.00 0.00 176.35 174.65 2kfy s ARG 16 N -0.07 0.92 0.00 1.98 3.52 -0.88 -0.25 118.95 124.18 2kfy s ARG 16 Ca -0.02 -0.09 0.00 0.00 -0.13 0.00 0.00 55.73 55.49 2kfy s ARG 16 Cb -0.02 0.42 0.00 0.00 -1.56 0.00 0.00 34.95 33.79 2kfy s ARG 16 CO 0.00 -0.30 0.00 0.41 -0.81 0.00 0.00 175.30 174.60 2kfy n GLY 17 N 0.81 1.00 1.44 8.12 0.00 -1.26 -0.21 105.19 115.10 2kfy n GLY 17 Ca -0.19 -1.96 0.18 0.00 0.00 0.00 0.00 46.02 44.04 2kfy n GLY 17 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2kfy n LEU 18 N 0.00 -0.90 -4.65 0.99 4.77 -1.17 -4.71 117.00 111.33 2kfy n LEU 18 Ca 0.00 2.08 -0.41 0.00 -0.03 0.00 0.00 56.01 57.64 2kfy n LEU 18 Cb 0.00 -4.31 0.01 0.00 -2.33 0.00 0.00 43.42 36.79 2kfy n LEU 18 CO 0.00 -2.78 0.70 -0.81 -1.33 0.00 0.00 177.39 173.17 2kfy n PRO 19 N -4.29 1.56 -1.16 3.23 -0.04 -1.26 -4.80 135.00 128.25 2kfy n PRO 19 Ca -0.05 0.56 -0.38 0.00 -0.04 0.00 0.00 63.50 63.58 2kfy n PRO 19 Cb 0.68 -2.18 -0.04 0.00 -0.04 0.00 0.00 33.50 31.93 2kfy n PRO 19 CO 0.00 0.00 0.00 -2.67 -0.04 0.00 0.00 175.50 172.79 2kfy n TRP 20 N -0.40 2.05 -1.95 0.54 2.14 -1.26 -3.36 117.44 115.20 2kfy n TRP 20 Ca 0.08 -2.09 0.00 0.00 2.07 0.00 0.00 57.50 57.57 2kfy n TRP 20 Cb 0.39 -1.87 0.00 0.00 -0.81 0.00 0.00 31.31 29.02 2kfy n TRP 20 CO 0.00 0.00 0.00 -1.13 2.07 0.00 0.00 177.69 178.63 2kfy n SER 21 N 6.36 0.00 -4.37 -0.67 3.41 -0.94 -4.59 113.62 112.83 2kfy n SER 21 Ca 0.50 -1.17 -0.28 0.00 -0.26 0.00 0.00 58.87 57.66 2kfy n SER 21 Cb 0.33 -0.03 0.27 0.00 -0.26 0.00 0.00 64.21 64.52 2kfy n SER 21 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kfy s SER 23 N -2.51 0.12 0.57 0.00 1.04 -1.26 -4.90 113.70 106.75 2kfy s SER 23 Ca 0.69 -1.21 0.37 0.00 0.48 0.00 0.00 55.95 56.28 2kfy s SER 23 Cb -0.24 0.41 1.81 0.00 0.10 0.00 0.00 66.02 68.09 2kfy s SER 23 CO 0.65 -0.89 2.12 -0.37 0.98 0.00 0.00 173.24 175.73 2kfy h VAL 24 N 2.58 0.00 0.00 5.02 -1.51 -1.98 -2.53 116.25 117.84 2kfy h VAL 24 Ca -0.33 -0.23 -0.19 0.00 -1.23 0.00 0.00 66.70 64.71 2kfy h VAL 24 Cb 1.24 1.18 -0.03 0.00 -2.13 0.00 0.00 31.29 31.54 2kfy h VAL 24 CO 0.50 0.00 -1.04 -0.33 -1.23 0.00 0.00 177.57 175.47 2kfy h GLU 25 N 0.00 0.00 0.10 5.19 5.08 -1.99 -3.04 114.58 119.92 2kfy h GLU 25 Ca 0.00 0.00 -0.28 0.00 -1.00 0.00 0.00 59.36 58.08 2kfy h GLU 25 Cb 0.24 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.51 2kfy h GLU 25 CO 0.00 0.71 -1.18 -0.44 -1.00 0.00 0.00 179.01 177.10 2kfy h ASP 26 N 0.00 0.67 -0.47 1.42 3.32 -1.88 -2.61 116.42 116.86 2kfy h ASP 26 Ca -0.07 -0.62 -0.07 0.00 0.02 0.00 0.00 57.03 56.28 2kfy h ASP 26 Cb 1.70 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 41.02 2kfy h ASP 26 CO 0.10 1.45 0.01 -0.37 -1.72 0.00 0.00 179.24 178.70 2kfy h VAL 27 N 0.20 1.26 0.00 -1.35 -1.51 -1.62 -2.37 116.25 110.86 2kfy h VAL 27 Ca -0.15 -1.05 -0.02 0.00 -1.23 0.00 0.00 66.70 64.25 2kfy h VAL 27 Cb 1.86 1.00 -0.00 0.00 -2.13 0.00 0.00 31.29 32.02 2kfy h VAL 27 CO 0.21 0.37 -0.08 0.06 -1.23 0.00 0.00 177.57 176.90 2kfy h GLN 28 N 0.69 0.00 0.00 5.19 3.07 -1.62 -2.86 115.11 119.58 2kfy h GLN 28 Ca 0.13 0.00 -0.08 0.00 0.09 0.00 0.00 58.65 58.79 2kfy h GLN 28 Cb 0.50 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.05 2kfy h GLN 28 CO 0.02 0.08 -0.40 -0.97 0.09 0.00 0.00 178.83 177.66 2kfy h ASN 29 N 0.00 0.00 0.54 0.06 -1.24 -1.12 -3.28 115.58 110.54 2kfy h ASN 29 Ca -0.00 0.00 -0.29 0.00 0.71 0.00 0.00 56.30 56.72 2kfy h ASN 29 Cb 0.85 0.00 -0.02 0.00 0.73 0.00 0.00 38.32 39.88 2kfy h ASN 29 CO 0.01 0.40 -1.49 0.15 -1.29 0.00 0.00 177.43 175.21 2kfy h PHE 30 N 0.00 0.29 -0.76 0.67 3.57 -1.21 -3.29 116.94 116.22 2kfy h PHE 30 Ca -0.00 -0.21 -0.47 0.00 3.53 0.00 0.00 57.97 60.82 2kfy h PHE 30 Cb 0.81 -0.01 -0.13 0.00 2.79 0.00 0.00 35.95 39.40 2kfy h PHE 30 CO 0.00 1.26 0.67 1.28 -2.23 0.00 0.00 178.31 179.29 2kfy n LEU 31 N -3.36 6.52 0.00 0.59 7.99 -1.16 -4.75 117.00 122.83 2kfy n LEU 31 Ca -0.14 -3.98 0.01 0.00 -0.01 0.00 0.00 56.01 51.88 2kfy n LEU 31 Cb 1.03 -1.32 0.03 0.00 -0.11 0.00 0.00 43.42 43.05 2kfy n LEU 31 CO 0.48 1.79 0.14 -1.54 -1.51 0.00 0.00 177.39 176.75 2kfy n SER 32 N 1.55 0.00 0.00 -1.43 3.41 -1.24 -0.92 113.62 114.99 2kfy n SER 32 Ca 0.51 -0.21 0.00 0.00 -0.26 0.00 0.00 58.87 58.91 2kfy n SER 32 Cb 0.58 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.53 2kfy n SER 32 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 2kfy n ASP 33 N -0.63 0.92 -3.38 4.04 8.00 -1.26 -5.07 116.55 119.17 2kfy n ASP 33 Ca 0.01 -1.06 -0.13 0.00 0.71 0.00 0.00 54.79 54.32 2kfy n ASP 33 Cb 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 41.12 41.10 2kfy n ASP 33 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kfy s THR 35 N -1.45 -0.01 0.21 0.00 2.01 -1.26 -5.07 115.64 110.08 2kfy s THR 35 Ca 0.12 0.14 -0.26 0.00 0.31 0.00 0.00 61.69 62.00 2kfy s THR 35 Cb -0.01 -0.09 -0.08 0.00 0.01 0.00 0.00 72.50 72.32 2kfy s THR 35 CO 0.08 0.08 0.83 -0.63 -0.69 0.00 0.00 174.62 174.29 2kfy s ILE 36 N 0.80 4.29 0.42 1.82 -1.09 -1.26 -2.45 121.20 123.72 2kfy s ILE 36 Ca -0.07 1.77 0.20 0.00 -2.23 0.00 0.00 60.65 60.32 2kfy s ILE 36 Cb -0.10 -4.14 0.40 0.00 -1.58 0.00 0.00 42.46 37.04 2kfy s ILE 36 CO -0.02 0.44 1.80 -0.74 -1.23 0.00 0.00 174.94 175.19 2kfy h HIS 37 N 4.04 0.56 0.00 3.97 2.76 -1.35 -3.31 115.15 121.82 2kfy h HIS 37 Ca -0.47 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 57.72 2kfy h HIS 37 Cb 1.20 -0.17 0.00 0.00 1.55 0.00 0.00 27.41 30.00 2kfy h HIS 37 CO 0.63 0.08 0.00 -0.25 -1.30 0.00 0.00 177.93 177.09 2kfy n ASP 38 N -4.55 0.00 0.00 3.26 8.00 -1.26 -4.89 116.55 117.10 2kfy n ASP 38 Ca 0.23 -1.00 0.00 0.00 0.71 0.00 0.00 54.79 54.73 2kfy n ASP 38 Cb 0.85 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.95 2kfy n ASP 38 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2kfy n GLY 39 N 0.00 0.88 0.00 0.44 0.00 -1.25 -4.07 105.19 101.20 2kfy n GLY 39 Ca 0.00 -1.32 0.03 0.00 0.00 0.00 0.00 46.02 44.72 2kfy n GLY 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kfy n ALA 40 N 3.30 1.74 -0.77 4.61 0.00 -1.26 -0.92 120.51 127.20 2kfy n ALA 40 Ca 0.00 -0.03 0.08 0.00 0.00 0.00 0.00 53.44 53.48 2kfy n ALA 40 Cb 0.00 -1.09 0.24 0.00 0.00 0.00 0.00 19.45 18.61 2kfy n ALA 40 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kfy n ALA 41 N -0.90 2.83 -2.15 0.00 0.00 -1.26 -4.45 120.51 114.57 2kfy n ALA 41 Ca 0.04 -1.98 0.04 0.00 0.00 0.00 0.00 53.44 51.54 2kfy n ALA 41 Cb 0.02 -0.67 0.06 0.00 0.00 0.00 0.00 19.45 18.86 2kfy n ALA 41 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2kfy n GLY 42 N -0.16 1.97 3.53 0.00 0.00 -0.10 -4.58 105.19 105.85 2kfy n GLY 42 Ca 0.19 -0.82 -0.24 0.00 0.00 0.00 0.00 46.02 45.15 2kfy n GLY 42 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kfy s VAL 43 N -0.81 2.59 0.09 1.61 0.11 -1.26 -1.16 120.40 121.57 2kfy s VAL 43 Ca 0.29 -2.23 -0.14 0.00 -2.93 0.00 0.00 61.98 56.97 2kfy s VAL 43 Cb 0.31 -2.53 0.02 0.00 -1.53 0.00 0.00 36.38 32.66 2kfy s VAL 43 CO -0.11 -0.32 0.32 -1.00 -3.33 0.00 0.00 175.10 170.66 2kfy s HIS 44 N -2.51 -0.08 -0.07 1.54 3.76 -0.96 -4.99 115.29 111.99 2kfy s HIS 44 Ca 0.31 -0.22 -0.10 0.00 -0.15 0.00 0.00 55.06 54.90 2kfy s HIS 44 Cb -0.03 0.13 0.02 0.00 1.11 0.00 0.00 32.58 33.82 2kfy s HIS 44 CO 0.17 -0.61 0.26 -0.06 -0.85 0.00 0.00 174.74 173.65 2kfy s PHE 45 N -3.53 -0.22 0.07 1.40 0.08 -1.26 -2.62 117.98 111.91 2kfy s PHE 45 Ca 0.02 0.49 -0.13 0.00 0.12 0.00 0.00 56.93 57.43 2kfy s PHE 45 Cb 0.02 0.08 -0.06 0.00 -0.57 0.00 0.00 43.02 42.49 2kfy s PHE 45 CO -0.10 -0.22 0.45 0.42 -0.10 0.00 0.00 175.22 175.67 2kfy s ILE 46 N -0.43 5.00 0.24 0.64 -1.09 -0.41 -4.90 121.20 120.26 2kfy s ILE 46 Ca -0.05 0.70 -0.21 0.00 -2.23 0.00 0.00 60.65 58.86 2kfy s ILE 46 Cb -0.04 -3.70 0.06 0.00 -1.58 0.00 0.00 42.46 37.21 2kfy s ILE 46 CO 0.01 0.37 0.92 -0.72 -1.23 0.00 0.00 174.94 174.30 2kfy s TYR 47 N -1.31 0.02 0.28 3.97 1.13 -1.26 -3.01 117.35 117.16 2kfy s TYR 47 Ca 0.31 -0.49 0.01 0.00 -1.41 0.00 0.00 57.07 55.50 2kfy s TYR 47 Cb -0.15 0.73 -0.03 0.00 -1.10 0.00 0.00 41.96 41.41 2kfy s TYR 47 CO 0.17 -1.12 0.27 0.95 -2.51 0.00 0.00 175.55 173.31 2kfy s THR 48 N -2.60 0.00 0.54 -3.49 -4.23 -1.23 -4.77 115.64 99.85 2kfy s THR 48 Ca 0.17 -1.89 0.22 0.00 -1.18 0.00 0.00 61.69 59.01 2kfy s THR 48 Cb -0.03 -2.50 0.33 0.00 1.34 0.00 0.00 72.50 71.64 2kfy s THR 48 CO 0.07 0.00 2.10 0.08 -0.54 0.00 0.00 174.62 176.32 2kfy h ARG 49 N 2.33 0.00 -0.58 3.99 -0.00 -2.00 -3.39 114.38 114.73 2kfy h ARG 49 Ca -0.30 0.00 0.16 0.00 -0.00 0.00 0.00 59.98 59.84 2kfy h ARG 49 Cb 1.24 0.00 -0.20 0.00 -0.00 0.00 0.00 29.97 31.01 2kfy h ARG 49 CO 0.43 0.00 -0.09 -2.00 -0.00 0.00 0.00 179.97 178.31 2kfy s GLU 50 N -4.96 0.33 0.00 0.08 2.12 -1.26 -5.06 118.70 109.95 2kfy s GLU 50 Ca -0.05 0.47 0.00 0.00 0.36 0.00 0.00 54.97 55.75 2kfy s GLU 50 Cb 0.18 0.25 0.00 0.00 0.26 0.00 0.00 34.13 34.81 2kfy s GLU 50 CO 0.66 -0.47 0.00 0.41 -0.54 0.00 0.00 175.26 175.32 2kfy n GLY 51 N 5.36 -0.04 3.81 -1.50 0.00 -1.26 -5.16 105.19 106.40 2kfy n GLY 51 Ca 0.01 -0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.96 2kfy n GLY 51 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 2kfy s ARG 52 N -1.60 1.61 -0.16 1.61 1.70 -1.26 -5.04 118.95 115.81 2kfy s ARG 52 Ca 0.00 -0.88 -0.18 0.00 -0.47 0.00 0.00 55.73 54.20 2kfy s ARG 52 Cb 0.00 0.56 0.05 0.00 -0.57 0.00 0.00 34.95 34.99 2kfy s ARG 52 CO 0.00 -0.74 0.50 -1.14 -1.08 0.00 0.00 175.30 172.84 2kfy s GLN 53 N -3.75 0.63 -1.01 3.89 2.00 -1.26 -3.56 119.66 116.60 2kfy s GLN 53 Ca 0.11 0.57 -0.17 0.00 -2.00 0.00 0.00 55.36 53.87 2kfy s GLN 53 Cb -0.05 0.30 0.02 0.00 0.80 0.00 0.00 33.01 34.09 2kfy s GLN 53 CO 0.05 -0.10 0.32 0.43 -0.50 0.00 0.00 175.29 175.48 2kfy n SER 54 N 2.50 -1.62 0.00 6.67 7.64 -1.16 -4.24 113.62 123.41 2kfy n SER 54 Ca -0.15 -0.98 0.00 0.00 1.01 0.00 0.00 58.87 58.76 2kfy n SER 54 Cb 0.56 -1.19 0.00 0.00 -1.01 0.00 0.00 64.21 62.58 2kfy n SER 54 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kfy n GLY 55 N -1.96 -0.31 3.42 0.23 0.00 -1.26 -2.20 105.19 103.10 2kfy n GLY 55 Ca -0.15 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.71 2kfy n GLY 55 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2kfy s GLU 56 N -0.10 0.90 0.31 1.61 2.12 -1.26 -4.14 118.70 118.15 2kfy s GLU 56 Ca 0.00 0.14 -0.15 0.00 0.36 0.00 0.00 54.97 55.33 2kfy s GLU 56 Cb 0.00 0.42 0.06 0.00 0.26 0.00 0.00 34.13 34.87 2kfy s GLU 56 CO 0.00 -0.27 0.77 0.00 -0.54 0.00 0.00 175.26 175.22 2kfy n ALA 57 N 1.15 -1.81 -2.28 6.30 0.00 0.66 -1.29 120.51 123.24 2kfy n ALA 57 Ca -0.20 -1.08 -0.08 0.00 0.00 0.00 0.00 53.44 52.09 2kfy n ALA 57 Cb 0.57 0.81 -0.09 0.00 0.00 0.00 0.00 19.45 20.73 2kfy n ALA 57 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 2kfy s PHE 58 N -2.77 0.39 -0.09 0.00 0.40 -1.08 -1.05 117.98 113.78 2kfy s PHE 58 Ca 0.16 -0.88 -0.03 0.00 -0.60 0.00 0.00 56.93 55.57 2kfy s PHE 58 Cb -0.04 -0.28 0.05 0.00 0.51 0.00 0.00 43.02 43.26 2kfy s PHE 58 CO 0.09 -0.42 0.13 0.08 0.70 0.00 0.00 175.22 175.80 2kfy s VAL 59 N -3.77 -0.20 0.38 -0.44 1.01 0.09 -2.26 120.40 115.21 2kfy s VAL 59 Ca 0.05 0.26 -0.21 0.00 0.00 0.00 0.00 61.98 62.09 2kfy s VAL 59 Cb 0.06 -0.33 -0.10 0.00 0.00 0.00 0.00 36.38 36.01 2kfy s VAL 59 CO -0.10 0.07 0.90 -1.61 0.00 0.00 0.00 175.10 174.36 2kfy s GLU 60 N 2.24 4.26 0.17 2.72 2.02 -0.31 -1.81 118.70 127.99 2kfy s GLU 60 Ca 0.04 1.07 0.01 0.00 0.02 0.00 0.00 54.97 56.11 2kfy s GLU 60 Cb -0.13 -2.40 -0.00 0.00 0.10 0.00 0.00 34.13 31.70 2kfy s GLU 60 CO -0.06 0.09 0.04 1.28 0.02 0.00 0.00 175.26 176.63 2kfy n LEU 61 N -0.26 0.00 -0.07 1.80 4.77 -0.22 -1.43 117.00 121.60 2kfy n LEU 61 Ca 0.05 -1.18 -0.12 0.00 -0.03 0.00 0.00 56.01 54.72 2kfy n LEU 61 Cb 0.53 0.30 -0.15 0.00 -2.33 0.00 0.00 43.42 41.78 2kfy n LEU 61 CO 0.40 -0.18 -0.99 0.61 -1.33 0.00 0.00 177.39 175.90 2kfy n GLY 62 N 1.69 -0.84 3.57 -0.72 0.00 -1.03 -3.87 105.19 104.00 2kfy n GLY 62 Ca -0.04 -0.22 -0.09 0.00 0.00 0.00 0.00 46.02 45.66 2kfy n GLY 62 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kfy s SER 63 N -6.00 -0.10 0.55 1.61 0.01 -1.26 -5.03 113.70 103.48 2kfy s SER 63 Ca -0.15 -0.88 0.24 0.00 1.31 0.00 0.00 55.95 56.48 2kfy s SER 63 Cb 0.07 0.58 1.54 0.00 0.21 0.00 0.00 66.02 68.42 2kfy s SER 63 CO 0.78 -1.11 2.18 -0.08 0.41 0.00 0.00 173.24 175.41 2kfy h GLU 64 N 2.27 0.00 0.00 12.44 4.57 -1.93 -1.54 114.58 130.39 2kfy h GLU 64 Ca -0.27 0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 57.83 2kfy h GLU 64 Cb 1.25 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.83 2kfy h GLU 64 CO 0.36 0.03 -0.40 0.22 -1.18 0.00 0.00 179.01 178.04 2kfy h ASP 65 N 0.00 0.00 0.33 1.04 3.58 -2.00 -2.37 116.42 117.00 2kfy h ASP 65 Ca -0.00 0.00 -0.24 0.00 0.42 0.00 0.00 57.03 57.21 2kfy h ASP 65 Cb 0.07 0.00 0.01 0.00 1.72 0.00 0.00 39.33 41.13 2kfy h ASP 65 CO 0.00 0.40 -1.02 0.44 -2.88 0.00 0.00 179.24 176.19 2kfy h ASP 66 N 0.00 0.58 -0.39 2.28 3.32 -1.66 -2.44 116.42 118.11 2kfy h ASP 66 Ca -0.00 -0.49 -0.15 0.00 0.02 0.00 0.00 57.03 56.40 2kfy h ASP 66 Cb 0.84 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 40.20 2kfy h ASP 66 CO 0.05 1.31 -0.35 1.62 -1.72 0.00 0.00 179.24 180.15 2kfy h VAL 67 N 0.23 1.27 -0.46 -1.35 3.04 -1.38 -0.72 116.25 116.88 2kfy h VAL 67 Ca -0.10 -1.52 -0.00 0.00 -1.01 0.00 0.00 66.70 64.07 2kfy h VAL 67 Cb 1.67 1.33 -0.02 0.00 -2.01 0.00 0.00 31.29 32.26 2kfy h VAL 67 CO 0.18 0.51 0.28 0.11 -1.01 0.00 0.00 177.57 177.64 2kfy h LYS 68 N 0.77 0.62 0.00 4.17 1.57 -1.47 -2.48 116.57 119.76 2kfy h LYS 68 Ca 0.07 -0.05 -0.04 0.00 -1.87 0.00 0.00 60.65 58.76 2kfy h LYS 68 Cb 0.94 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 33.11 2kfy h LYS 68 CO 0.09 0.45 -0.21 0.52 -0.57 0.00 0.00 179.45 179.73 2kfy h MET 69 N 0.61 0.00 0.00 3.15 2.86 -1.28 -2.36 114.93 117.92 2kfy h MET 69 Ca 0.17 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.69 2kfy h MET 69 Cb -0.02 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.63 2kfy h MET 69 CO -0.03 0.21 -0.54 0.00 1.06 0.00 0.00 176.91 177.60 2kfy h ALA 70 N 1.79 0.98 0.00 6.32 0.00 -0.69 -3.08 119.26 124.58 2kfy h ALA 70 Ca -0.00 -0.49 0.00 0.00 0.00 0.00 0.00 54.91 54.41 2kfy h ALA 70 Cb 0.57 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.27 2kfy h ALA 70 CO 0.03 0.68 -0.08 1.28 0.00 0.00 0.00 179.25 181.15 2kfy n LEU 71 N -3.72 0.77 0.00 0.00 4.77 -0.90 -3.46 117.00 114.46 2kfy n LEU 71 Ca -0.01 0.53 0.06 0.00 -0.03 0.00 0.00 56.01 56.56 2kfy n LEU 71 Cb 0.58 -0.31 0.33 0.00 -2.33 0.00 0.00 43.42 41.69 2kfy n LEU 71 CO 0.40 -0.16 0.64 0.29 -1.33 0.00 0.00 177.39 177.24 2kfy n LYS 72 N -2.21 0.23 -1.03 3.23 4.76 -1.15 -2.59 118.16 119.39 2kfy n LYS 72 Ca 0.05 0.13 0.04 0.00 -2.87 0.00 0.00 58.31 55.66 2kfy n LYS 72 Cb 0.43 -1.50 0.05 0.00 -1.84 0.00 0.00 35.03 32.16 2kfy n LYS 72 CO 0.00 0.00 0.00 0.36 -1.37 0.00 0.00 177.40 176.39 2kfy n LYS 73 N -1.22 0.29 0.15 1.97 0.00 -1.23 -4.94 118.16 113.17 2kfy n LYS 73 Ca 0.07 -1.94 0.04 0.00 -0.00 0.00 0.00 58.31 56.48 2kfy n LYS 73 Cb 0.09 -0.44 0.23 0.00 -0.00 0.00 0.00 35.03 34.91 2kfy n LYS 73 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.40 177.00 2kfy n ASP 74 N 0.04 0.22 -0.28 -5.58 5.75 -1.07 -2.64 116.55 113.00 2kfy n ASP 74 Ca 0.07 0.45 0.00 0.00 -0.01 0.00 0.00 54.79 55.29 2kfy n ASP 74 Cb 0.94 -0.35 0.00 0.00 -1.03 0.00 0.00 41.12 40.68 2kfy n ASP 74 CO 0.00 0.00 0.00 -2.11 -0.11 0.00 0.00 177.20 174.98 2kfy n ARG 75 N -1.89 0.00 0.00 0.11 1.85 -1.26 -1.30 116.66 114.17 2kfy n ARG 75 Ca -0.01 -0.10 0.00 0.00 -1.00 0.00 0.00 57.85 56.74 2kfy n ARG 75 Cb 0.42 -0.07 0.00 0.00 -1.05 0.00 0.00 32.46 31.76 2kfy n ARG 75 CO 0.00 0.00 0.00 -0.85 -0.01 0.00 0.00 177.63 176.77 2kfy n GLU 76 N 0.00 0.88 -4.21 2.89 0.28 -1.08 -4.47 120.64 114.93 2kfy n GLU 76 Ca 0.00 0.00 -0.16 0.00 -0.16 0.00 0.00 57.16 56.84 2kfy n GLU 76 Cb 0.51 0.00 -0.11 0.00 1.43 0.00 0.00 31.44 33.27 2kfy n GLU 76 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 177.13 177.42 2kfy s SER 77 N -1.06 1.75 0.46 -1.84 0.15 -1.26 -1.66 113.70 110.24 2kfy s SER 77 Ca 0.00 -0.80 0.31 0.00 0.70 0.00 0.00 55.95 56.16 2kfy s SER 77 Cb 0.00 -0.04 1.44 0.00 -1.71 0.00 0.00 66.02 65.71 2kfy s SER 77 CO 0.00 -0.19 1.94 0.24 1.20 0.00 0.00 173.24 176.42 2kfy h MET 78 N 3.56 0.00 0.00 5.44 2.86 -1.92 -3.45 114.93 121.42 2kfy h MET 78 Ca -0.39 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.25 2kfy h MET 78 Cb 1.19 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.85 2kfy h MET 78 CO 0.51 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.89 2kfy n GLY 79 N -0.39 0.45 0.00 8.32 0.00 -1.26 -4.95 105.19 107.36 2kfy n GLY 79 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2kfy n GLY 79 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 2kfy n HIS 80 N 0.00 0.00 -3.64 1.61 -0.00 -1.26 -5.14 115.22 106.80 2kfy n HIS 80 Ca 0.00 0.00 -0.15 0.00 -0.00 0.00 0.00 57.72 57.57 2kfy n HIS 80 Cb 0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 29.99 29.92 2kfy n HIS 80 CO 0.00 0.00 0.00 0.50 -0.00 0.00 0.00 176.34 176.84 2kfy s ARG 81 N 0.00 0.84 0.19 1.57 6.06 -1.26 -5.15 118.95 121.19 2kfy s ARG 81 Ca 0.00 0.23 -0.31 0.00 -2.50 0.00 0.00 55.73 53.15 2kfy s ARG 81 Cb 0.00 0.39 -0.10 0.00 0.06 0.00 0.00 34.95 35.30 2kfy s ARG 81 CO 0.00 -0.22 1.52 -0.47 -2.50 0.00 0.00 175.30 173.63 2kfy s TYR 82 N -0.90 3.06 0.35 5.12 5.04 -1.26 -3.05 117.35 125.71 2kfy s TYR 82 Ca -0.09 0.75 0.07 0.00 -2.44 0.00 0.00 57.07 55.36 2kfy s TYR 82 Cb -0.03 -3.89 -0.07 0.00 0.35 0.00 0.00 41.96 38.33 2kfy s TYR 82 CO 0.06 -3.16 -0.03 0.42 -1.34 0.00 0.00 175.55 171.50 2kfy s ILE 83 N 0.82 1.87 -0.02 3.14 -1.09 -0.66 -3.05 121.20 122.21 2kfy s ILE 83 Ca 0.67 -2.09 -0.08 0.00 -2.23 0.00 0.00 60.65 56.91 2kfy s ILE 83 Cb -0.43 -2.75 0.01 0.00 -1.58 0.00 0.00 42.46 37.72 2kfy s ILE 83 CO 0.35 -0.12 0.19 -1.61 -1.23 0.00 0.00 174.94 172.51 2kfy s GLU 84 N -3.71 0.44 0.03 2.79 2.02 0.71 -4.09 118.70 116.90 2kfy s GLU 84 Ca 0.33 -0.17 -0.07 0.00 0.02 0.00 0.00 54.97 55.09 2kfy s GLU 84 Cb 0.06 0.19 -0.01 0.00 0.10 0.00 0.00 34.13 34.48 2kfy s GLU 84 CO 0.16 -0.10 0.13 0.08 0.02 0.00 0.00 175.26 175.54 2kfy s VAL 85 N -0.95 0.12 0.08 2.63 1.01 -0.42 -2.07 120.40 120.80 2kfy s VAL 85 Ca -0.10 -0.96 -0.22 0.00 0.00 0.00 0.00 61.98 60.70 2kfy s VAL 85 Cb -0.05 -0.79 0.05 0.00 0.00 0.00 0.00 36.38 35.59 2kfy s VAL 85 CO 0.02 -0.53 0.52 0.12 0.00 0.00 0.00 175.10 175.23 2kfy s PHE 86 N -2.32 -0.42 0.54 5.22 5.36 -1.11 -4.68 117.98 120.57 2kfy s PHE 86 Ca -0.07 0.36 -0.18 0.00 -0.96 0.00 0.00 56.93 56.09 2kfy s PHE 86 Cb -0.03 0.38 -0.06 0.00 -0.34 0.00 0.00 43.02 42.97 2kfy s PHE 86 CO -0.03 -0.70 1.04 0.21 -1.46 0.00 0.00 175.22 174.28 2kfy s LYS 87 N -2.91 3.60 0.33 10.12 2.20 -1.26 -0.27 119.74 131.55 2kfy s LYS 87 Ca -0.03 1.21 0.07 0.00 -0.36 0.00 0.00 55.97 56.87 2kfy s LYS 87 Cb -0.00 -2.07 -0.03 0.00 -1.51 0.00 0.00 37.83 34.22 2kfy s LYS 87 CO -0.05 -0.58 0.29 0.45 -0.36 0.00 0.00 175.35 175.10 2kfy s SER 88 N -2.55 1.63 0.00 1.43 0.15 -0.75 -4.59 113.70 109.03 2kfy s SER 88 Ca 0.64 -1.74 0.00 0.00 0.70 0.00 0.00 55.95 55.55 2kfy s SER 88 Cb -0.15 0.56 0.00 0.00 -1.71 0.00 0.00 66.02 64.72 2kfy s SER 88 CO 0.30 -1.08 0.52 0.00 1.20 0.00 0.00 173.24 174.18 2kfy n HIS 89 N -0.62 0.00 0.00 3.44 1.44 -1.26 -1.55 115.22 116.67 2kfy n HIS 89 Ca 0.07 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.78 2kfy n HIS 89 Cb 0.62 0.03 0.00 0.00 0.12 0.00 0.00 29.99 30.76 2kfy n HIS 89 CO 0.00 0.00 0.00 -2.13 -2.81 0.00 0.00 176.34 171.40 2kfy n ARG 90 N 0.00 0.00 -0.07 -1.40 0.63 -1.26 -4.60 116.66 109.96 2kfy n ARG 90 Ca 0.00 0.00 -0.12 0.00 -0.92 0.00 0.00 57.85 56.81 2kfy n ARG 90 Cb 0.54 -0.95 0.01 0.00 0.45 0.00 0.00 32.46 32.52 2kfy n ARG 90 CO 0.00 0.00 0.00 1.15 -2.51 0.00 0.00 177.63 176.27 2kfy h THR 91 N 0.00 1.28 -0.34 5.15 2.02 -1.99 -1.71 112.91 117.32 2kfy h THR 91 Ca 0.00 -1.63 -0.15 0.00 0.77 0.00 0.00 66.41 65.40 2kfy h THR 91 Cb 0.00 1.51 -0.01 0.00 -1.74 0.00 0.00 68.15 67.92 2kfy h THR 91 CO 0.00 0.53 -0.40 -0.08 0.37 0.00 0.00 175.52 175.94 2kfy h GLU 92 N 0.64 0.82 -0.92 6.66 4.81 -2.00 -2.55 114.58 122.04 2kfy h GLU 92 Ca 0.04 -0.44 0.01 0.00 -0.13 0.00 0.00 59.36 58.85 2kfy h GLU 92 Cb 1.01 0.02 -0.05 0.00 0.63 0.00 0.00 28.75 30.36 2kfy h GLU 92 CO 0.10 1.07 0.61 1.98 -0.73 0.00 0.00 179.01 182.04 2kfy h MET 93 N 0.67 1.20 0.00 1.92 4.05 -1.89 -1.17 114.93 119.71 2kfy h MET 93 Ca 0.05 -0.07 -0.09 0.00 -0.28 0.00 0.00 59.70 59.31 2kfy h MET 93 Cb 0.97 -0.27 -0.01 0.00 -0.80 0.00 0.00 31.60 31.49 2kfy h MET 93 CO 0.09 0.79 -0.45 0.22 0.23 0.00 0.00 176.91 177.79 2kfy h ASP 94 N 1.23 0.00 0.27 1.39 3.58 -1.26 -3.17 116.42 118.47 2kfy h ASP 94 Ca 0.34 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.78 2kfy h ASP 94 Cb -0.11 0.00 0.00 0.00 1.72 0.00 0.00 39.33 40.94 2kfy h ASP 94 CO -0.08 0.45 -0.13 -0.25 -2.88 0.00 0.00 179.24 176.34 2kfy h TRP 95 N 0.00 -0.34 0.00 0.28 7.01 -0.81 -3.32 115.95 118.78 2kfy h TRP 95 Ca -0.00 -0.01 -0.04 0.00 2.11 0.00 0.00 58.89 60.94 2kfy h TRP 95 Cb 0.88 0.11 -0.01 0.00 -2.10 0.00 0.00 29.16 28.05 2kfy h TRP 95 CO 0.00 -0.21 -0.21 -0.24 -2.79 0.00 0.00 178.44 174.99 2kfy h VAL 96 N -1.05 0.62 0.00 2.65 3.04 -1.51 -0.41 116.25 119.59 2kfy h VAL 96 Ca -0.04 -0.93 0.00 0.00 -1.01 0.00 0.00 66.70 64.72 2kfy h VAL 96 Cb 0.28 1.61 0.00 0.00 -2.01 0.00 0.00 31.29 31.17 2kfy h VAL 96 CO 0.06 0.20 0.00 0.18 -1.01 0.00 0.00 177.57 177.00 2kfy n LEU 97 N -3.53 0.00 0.00 3.16 7.99 -1.20 -2.33 117.00 121.10 2kfy n LEU 97 Ca -0.01 0.24 0.00 0.00 -0.01 0.00 0.00 56.01 56.24 2kfy n LEU 97 Cb 0.36 -0.24 0.00 0.00 -0.11 0.00 0.00 43.42 43.42 2kfy n LEU 97 CO 0.32 -0.12 0.18 0.29 -1.51 0.00 0.00 177.39 176.56 2kfy n LYS 98 N -1.24 0.22 -0.70 3.23 5.02 -0.30 -4.81 118.16 119.57 2kfy n LYS 98 Ca 0.08 -0.42 0.00 0.00 -2.02 0.00 0.00 58.31 55.95 2kfy n LYS 98 Cb 0.11 -0.59 -0.00 0.00 -0.02 0.00 0.00 35.03 34.53 2kfy n LYS 98 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 2kfy n HIS 99 N -0.05 0.00 0.12 2.13 8.25 -0.39 -4.90 115.22 120.37 2kfy n HIS 99 Ca 0.00 -0.12 0.05 0.00 -0.26 0.00 0.00 57.72 57.39 2kfy n HIS 99 Cb 0.35 0.02 0.24 0.00 1.12 0.00 0.00 29.99 31.71 2kfy n HIS 99 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 2kfy n SER 100 N 0.09 0.21 -3.64 0.41 3.41 -0.98 -4.82 113.62 108.30 2kfy n SER 100 Ca -0.01 0.59 0.03 0.00 -0.26 0.00 0.00 58.87 59.22 2kfy n SER 100 Cb 0.74 -0.62 0.01 0.00 -0.26 0.00 0.00 64.21 64.08 2kfy n SER 100 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2kfy n GLY 101 N -1.22 0.23 0.00 5.00 0.00 -1.26 -4.93 105.19 103.00 2kfy n GLY 101 Ca -0.00 -1.03 0.00 0.00 0.00 0.00 0.00 46.02 44.99 2kfy n GLY 101 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27