#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1skr s ILE 4 N 0.00 5.30 -0.32 -0.18 1.01 -1.26 -4.72 121.20 121.03 1skr s ILE 4 Ca 0.00 0.02 -0.15 0.00 0.00 0.00 0.00 60.65 60.51 1skr s ILE 4 Cb 0.00 -3.59 -0.02 0.00 0.01 0.00 0.00 42.46 38.86 1skr s ILE 4 CO 0.00 0.26 0.38 -0.63 0.00 0.00 0.00 174.94 174.94 1skr s ILE 5 N -1.41 5.16 -0.50 2.92 1.01 0.32 -4.99 121.20 123.72 1skr s ILE 5 Ca 0.31 0.24 -0.19 0.00 0.00 0.00 0.00 60.65 61.01 1skr s ILE 5 Cb -0.13 -3.79 0.05 0.00 0.01 0.00 0.00 42.46 38.60 1skr s ILE 5 CO 0.20 -0.02 0.63 -1.00 0.00 0.00 0.00 174.94 174.76 1skr s HIS 6 N 2.07 3.04 0.63 3.97 3.76 -1.26 0.19 115.29 127.69 1skr s HIS 6 Ca 0.13 -0.45 -0.10 0.00 -0.15 0.00 0.00 55.06 54.49 1skr s HIS 6 Cb -0.16 -3.51 -0.02 0.00 1.11 0.00 0.00 32.58 30.00 1skr s HIS 6 CO 0.11 -1.01 1.01 -0.51 -0.85 0.00 0.00 174.74 173.49 1skr s LEU 7 N 2.69 3.17 0.23 0.89 1.43 -0.07 -4.96 118.68 122.05 1skr s LEU 7 Ca 0.17 1.19 0.03 0.00 -1.03 0.00 0.00 54.13 54.48 1skr s LEU 7 Cb -0.18 -4.11 -0.05 0.00 0.03 0.00 0.00 46.19 41.87 1skr s LEU 7 CO 0.13 -1.01 0.01 0.42 0.23 0.00 0.00 176.35 176.13 1skr s THR 8 N -3.17 0.95 0.23 5.49 -4.23 -1.26 -4.68 115.64 108.96 1skr s THR 8 Ca 0.55 -2.02 -0.08 0.00 -1.18 0.00 0.00 61.69 58.96 1skr s THR 8 Cb -0.11 -2.35 0.19 0.00 1.34 0.00 0.00 72.50 71.57 1skr s THR 8 CO 0.51 -0.31 1.87 0.44 -0.54 0.00 0.00 174.62 176.59 1skr h ASP 9 N 2.49 0.85 1.36 3.99 3.32 -1.89 -2.29 116.42 124.24 1skr h ASP 9 Ca -0.38 -0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.67 1skr h ASP 9 Cb 1.22 -0.19 0.00 0.00 0.22 0.00 0.00 39.33 40.59 1skr h ASP 9 CO 0.64 0.58 0.00 0.44 -1.72 0.00 0.00 179.24 179.18 1skr h ASP 10 N 1.00 0.00 -0.01 6.45 3.32 -2.00 -3.17 116.42 122.00 1skr h ASP 10 Ca 0.33 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.38 1skr h ASP 10 Cb 0.03 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.58 1skr h ASP 10 CO -0.12 0.00 -0.46 -1.54 -1.72 0.00 0.00 179.24 175.40 1skr n SER 11 N -2.93 1.94 0.16 6.45 3.41 -1.02 -4.62 113.62 117.00 1skr n SER 11 Ca 0.02 -1.47 -0.14 0.00 -0.26 0.00 0.00 58.87 57.03 1skr n SER 11 Cb 0.38 0.49 -0.06 0.00 -0.26 0.00 0.00 64.21 64.76 1skr n SER 11 CO 0.00 0.00 0.00 0.15 -0.16 0.00 0.00 175.04 175.03 1skr h PHE 12 N 2.28 -0.70 0.02 7.33 3.04 -1.39 -1.13 116.94 126.38 1skr h PHE 12 Ca 0.00 0.01 0.02 0.00 3.98 0.00 0.00 57.97 61.98 1skr h PHE 12 Cb 0.71 0.28 -0.05 0.00 2.56 0.00 0.00 35.95 39.45 1skr h PHE 12 CO 0.00 -0.38 -0.52 0.22 -2.02 0.00 0.00 178.31 175.61 1skr h ASP 13 N -0.53 -1.61 0.32 0.41 1.82 -1.82 0.24 116.42 115.26 1skr h ASP 13 Ca 0.00 0.18 -0.10 0.00 -0.39 0.00 0.00 57.03 56.72 1skr h ASP 13 Cb 0.51 0.61 -0.01 0.00 0.68 0.00 0.00 39.33 41.12 1skr h ASP 13 CO -0.09 -0.53 -0.44 0.71 -1.61 0.00 0.00 179.24 177.29 1skr h THR 14 N -0.68 1.32 0.00 2.25 1.35 -1.87 -1.06 112.91 114.21 1skr h THR 14 Ca 0.01 -1.56 -0.16 0.00 -0.55 0.00 0.00 66.41 64.15 1skr h THR 14 Cb 0.73 1.76 -0.02 0.00 -1.73 0.00 0.00 68.15 68.88 1skr h THR 14 CO -0.34 0.46 -0.80 0.44 -0.25 0.00 0.00 175.52 175.03 1skr h ASP 15 N 0.12 0.00 0.00 5.36 3.32 -0.90 -3.31 116.42 121.01 1skr h ASP 15 Ca 0.01 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.06 1skr h ASP 15 Cb 0.83 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.38 1skr h ASP 15 CO 0.06 0.77 -0.20 0.52 -1.72 0.00 0.00 179.24 178.67 1skr n VAL 16 N -3.28 0.92 0.13 -1.35 0.31 0.84 -4.31 118.33 111.59 1skr n VAL 16 Ca 0.00 0.28 0.06 0.00 -0.01 0.00 0.00 64.34 64.67 1skr n VAL 16 Cb 0.85 -1.61 0.32 0.00 -0.91 0.00 0.00 33.84 32.49 1skr n VAL 16 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 1skr n LEU 17 N -3.40 0.30 0.00 7.52 4.77 -0.45 -2.49 117.00 123.25 1skr n LEU 17 Ca -0.03 0.63 0.00 0.00 -0.03 0.00 0.00 56.01 56.58 1skr n LEU 17 Cb 0.11 -0.66 0.00 0.00 -2.33 0.00 0.00 43.42 40.54 1skr n LEU 17 CO 0.04 -0.69 0.16 0.29 -1.33 0.00 0.00 177.39 175.86 1skr n LYS 18 N -1.89 -0.59 0.00 3.23 5.02 -0.90 -3.09 118.16 119.94 1skr n LYS 18 Ca -0.00 -0.32 0.04 0.00 -2.02 0.00 0.00 58.31 56.01 1skr n LYS 18 Cb 0.04 -0.81 0.22 0.00 -0.02 0.00 0.00 35.03 34.46 1skr n LYS 18 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1skr n ALA 19 N -0.00 1.54 -1.71 7.82 0.00 -1.04 -4.91 120.51 122.20 1skr n ALA 19 Ca 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 53.44 53.38 1skr n ALA 19 Cb 0.10 -1.15 0.00 0.00 0.00 0.00 0.00 19.45 18.40 1skr n ALA 19 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1skr n ASP 20 N -1.34 -2.76 0.00 0.00 9.92 -1.26 -4.87 116.55 116.23 1skr n ASP 20 Ca 0.04 0.14 0.00 0.00 -0.53 0.00 0.00 54.79 54.44 1skr n ASP 20 Cb 0.08 -0.68 0.00 0.00 -0.64 0.00 0.00 41.12 39.88 1skr n ASP 20 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1skr n GLY 21 N 0.72 -1.16 3.62 0.44 0.00 -1.26 -4.92 105.19 102.63 1skr n GLY 21 Ca -0.01 -1.14 -0.40 0.00 0.00 0.00 0.00 46.02 44.48 1skr n GLY 21 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1skr s ALA 22 N -1.00 3.58 -0.11 4.61 0.00 -1.26 -3.89 121.76 123.68 1skr s ALA 22 Ca 0.00 -0.61 -0.00 0.00 0.00 0.00 0.00 51.96 51.34 1skr s ALA 22 Cb 0.00 -2.84 0.02 0.00 0.00 0.00 0.00 23.12 20.31 1skr s ALA 22 CO 0.00 -0.67 -0.08 0.42 0.00 0.00 0.00 175.76 175.43 1skr s ILE 23 N 2.14 1.05 -0.34 0.00 -1.09 -0.95 -1.05 121.20 120.94 1skr s ILE 23 Ca 0.20 -0.31 -0.14 0.00 -2.23 0.00 0.00 60.65 58.17 1skr s ILE 23 Cb -0.16 -1.06 -0.01 0.00 -1.58 0.00 0.00 42.46 39.65 1skr s ILE 23 CO 0.09 0.37 0.32 -0.22 -1.23 0.00 0.00 174.94 174.27 1skr s LEU 24 N 1.65 4.49 -0.17 2.97 2.96 0.54 -0.15 118.68 130.98 1skr s LEU 24 Ca 0.04 -0.32 -0.07 0.00 -0.22 0.00 0.00 54.13 53.56 1skr s LEU 24 Cb -0.13 -2.27 -0.04 0.00 0.50 0.00 0.00 46.19 44.25 1skr s LEU 24 CO -0.08 -0.31 0.07 -0.69 -1.32 0.00 0.00 176.35 174.03 1skr s VAL 25 N 1.91 4.90 -0.31 1.68 1.01 0.24 -0.86 120.40 128.98 1skr s VAL 25 Ca 0.10 0.00 -0.02 0.00 0.00 0.00 0.00 61.98 62.06 1skr s VAL 25 Cb -0.17 -3.19 0.05 0.00 0.00 0.00 0.00 36.38 33.08 1skr s VAL 25 CO 0.11 0.50 0.02 -0.62 0.00 0.00 0.00 175.10 175.10 1skr s ASP 26 N 0.05 4.93 -0.30 3.32 2.15 -0.05 -0.53 116.67 126.23 1skr s ASP 26 Ca 0.06 -1.32 -0.24 0.00 0.43 0.00 0.00 52.55 51.48 1skr s ASP 26 Cb -0.12 -1.72 0.00 0.00 -0.30 0.00 0.00 42.92 40.78 1skr s ASP 26 CO 0.01 -0.28 0.79 -0.36 -0.17 0.00 0.00 175.17 175.16 1skr s PHE 27 N 1.25 3.21 0.26 -5.34 0.40 -0.45 -1.50 117.98 115.81 1skr s PHE 27 Ca -0.04 0.84 0.02 0.00 -0.60 0.00 0.00 56.93 57.15 1skr s PHE 27 Cb -0.20 -3.21 -0.04 0.00 0.51 0.00 0.00 43.02 40.08 1skr s PHE 27 CO -0.01 -0.56 0.18 1.67 0.70 0.00 0.00 175.22 177.20 1skr s TRP 28 N 2.95 1.43 -0.05 0.36 1.48 -0.93 -2.36 118.94 121.83 1skr s TRP 28 Ca 0.33 -1.47 -0.07 0.00 -1.06 0.00 0.00 56.10 53.83 1skr s TRP 28 Cb -0.14 -0.66 0.01 0.00 -1.16 0.00 0.00 33.47 31.52 1skr s TRP 28 CO 0.12 -0.69 0.18 0.00 -4.06 0.00 0.00 176.95 172.50 1skr s ALA 29 N -3.84 -0.44 0.52 2.67 0.00 -1.26 -0.62 121.76 118.79 1skr s ALA 29 Ca 0.39 0.32 0.18 0.00 0.00 0.00 0.00 51.96 52.86 1skr s ALA 29 Cb 0.05 -0.17 1.34 0.00 0.00 0.00 0.00 23.12 24.35 1skr s ALA 29 CO 0.18 -0.13 2.15 0.93 0.00 0.00 0.00 175.76 178.89 1skr h GLU 30 N 5.29 0.00 -0.50 0.00 5.08 -2.00 -2.59 114.58 119.86 1skr h GLU 30 Ca -0.27 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.09 1skr h GLU 30 Cb 1.20 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.45 1skr h GLU 30 CO 0.39 0.02 0.00 -2.67 -1.00 0.00 0.00 179.01 175.75 1skr n TRP 31 N -4.39 0.46 -3.87 4.33 4.27 -1.26 -4.84 117.44 112.15 1skr n TRP 31 Ca -0.03 -0.19 -0.36 0.00 -3.89 0.00 0.00 57.50 53.03 1skr n TRP 31 Cb 0.11 -0.10 -0.12 0.00 -1.36 0.00 0.00 31.31 29.84 1skr n TRP 31 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 1skr h GLY 33 N 7.81 -0.95 0.45 0.00 0.00 -1.89 -2.11 103.07 106.37 1skr h GLY 33 Ca -0.37 0.39 0.12 0.00 0.00 0.00 0.00 47.33 47.47 1skr h GLY 33 CO 0.60 -0.34 0.58 -2.55 0.00 0.00 0.00 176.54 174.83 1skr h PRO 34 N -0.89 0.88 -0.86 4.80 0.11 -1.95 -0.76 132.00 133.33 1skr h PRO 34 Ca -0.07 -0.05 0.04 0.00 0.11 0.00 0.00 66.00 66.03 1skr h PRO 34 Cb 0.72 -0.20 -0.06 0.00 0.11 0.00 0.00 31.00 31.57 1skr h PRO 34 CO 0.08 0.59 0.55 0.00 -0.21 0.00 0.00 178.00 179.01 1skr h LYS 36 N 1.04 0.00 0.10 0.00 3.64 -0.48 -2.86 116.57 118.00 1skr h LYS 36 Ca 0.36 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.73 1skr h LYS 36 Cb 0.07 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.89 1skr h LYS 36 CO -0.14 0.17 -0.05 0.52 -2.27 0.00 0.00 179.45 177.68 1skr h MET 37 N 0.00 -0.13 0.00 1.90 2.86 0.16 -3.32 114.93 116.40 1skr h MET 37 Ca -0.00 0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 1skr h MET 37 Cb 0.56 0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.25 1skr h MET 37 CO 0.02 0.38 0.00 1.51 1.06 0.00 0.00 176.91 179.88 1skr n ILE 38 N -4.84 0.39 0.19 -1.22 3.06 -0.60 -3.91 119.36 112.42 1skr n ILE 38 Ca -0.08 0.10 -0.15 0.00 -2.50 0.00 0.00 62.75 60.12 1skr n ILE 38 Cb 0.28 -0.71 -0.07 0.00 0.54 0.00 0.00 39.64 39.68 1skr n ILE 38 CO 0.00 0.00 0.00 0.00 -2.50 0.00 0.00 176.55 174.05 1skr h ALA 39 N 2.88 -0.64 -0.76 1.51 0.00 -1.60 -1.43 119.26 119.21 1skr h ALA 39 Ca 0.00 -0.09 0.07 0.00 0.00 0.00 0.00 54.91 54.88 1skr h ALA 39 Cb 0.34 0.46 -0.05 0.00 0.00 0.00 0.00 17.79 18.54 1skr h ALA 39 CO 0.00 -0.90 0.50 -1.35 0.00 0.00 0.00 179.25 177.50 1skr h PRO 40 N -0.64 0.78 -0.88 0.00 0.11 -1.78 -1.52 132.00 128.08 1skr h PRO 40 Ca -0.01 -0.05 -0.00 0.00 0.11 0.00 0.00 66.00 66.05 1skr h PRO 40 Cb 0.59 -0.18 -0.04 0.00 0.11 0.00 0.00 31.00 31.48 1skr h PRO 40 CO -0.08 0.52 0.53 0.82 -0.21 0.00 0.00 178.00 179.58 1skr h ILE 41 N 0.80 1.24 -0.20 4.15 1.08 -1.63 -2.66 117.51 120.29 1skr h ILE 41 Ca 0.33 -0.52 -0.08 0.00 -0.39 0.00 0.00 64.86 64.20 1skr h ILE 41 Cb 0.25 0.01 -0.01 0.00 -3.07 0.00 0.00 36.82 34.00 1skr h ILE 41 CO -0.11 0.25 -0.21 -0.07 -0.69 0.00 0.00 178.15 177.32 1skr h LEU 42 N 1.20 0.35 -1.27 1.44 3.38 -0.23 -1.62 115.31 118.57 1skr h LEU 42 Ca 0.31 -0.10 -0.05 0.00 0.09 0.00 0.00 57.88 58.13 1skr h LEU 42 Cb -0.06 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 40.58 1skr h LEU 42 CO -0.06 0.57 -0.04 0.44 0.09 0.00 0.00 178.44 179.44 1skr h ASP 43 N 0.32 0.42 0.16 -0.43 3.32 -1.17 -1.59 116.42 117.45 1skr h ASP 43 Ca 0.05 -0.08 -0.24 0.00 0.02 0.00 0.00 57.03 56.78 1skr h ASP 43 Cb 0.55 -0.11 0.02 0.00 0.22 0.00 0.00 39.33 40.02 1skr h ASP 43 CO 0.04 0.52 -1.08 -0.33 -1.72 0.00 0.00 179.24 176.66 1skr h GLU 44 N 0.42 0.35 -0.97 3.56 5.08 -1.42 -3.29 114.58 118.31 1skr h GLU 44 Ca 0.09 -0.60 0.08 0.00 -1.00 0.00 0.00 59.36 57.93 1skr h GLU 44 Cb 0.35 0.22 -0.07 0.00 0.50 0.00 0.00 28.75 29.75 1skr h GLU 44 CO 0.01 1.29 0.62 0.82 -1.00 0.00 0.00 179.01 180.75 1skr h ILE 45 N -0.23 1.03 -0.02 3.13 1.08 -1.21 -2.47 117.51 118.81 1skr h ILE 45 Ca -0.20 -0.37 0.00 0.00 -0.39 0.00 0.00 64.86 63.90 1skr h ILE 45 Cb 1.79 -0.14 -0.00 0.00 -3.07 0.00 0.00 36.82 35.39 1skr h ILE 45 CO 0.17 0.20 -0.03 0.00 -0.69 0.00 0.00 178.15 177.79 1skr h ALA 46 N 1.47 -0.32 0.00 1.87 0.00 -1.35 -0.21 119.26 120.72 1skr h ALA 46 Ca 0.44 -0.00 -0.06 0.00 0.00 0.00 0.00 54.91 55.28 1skr h ALA 46 Cb 0.26 0.73 -0.01 0.00 0.00 0.00 0.00 17.79 18.77 1skr h ALA 46 CO -0.20 -0.33 -0.30 0.38 0.00 0.00 0.00 179.25 178.79 1skr h ASP 47 N -0.02 0.00 -0.01 0.00 2.03 -1.66 -1.65 116.42 115.11 1skr h ASP 47 Ca 0.00 0.00 -0.09 0.00 -0.73 0.00 0.00 57.03 56.21 1skr h ASP 47 Cb 0.03 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 38.52 1skr h ASP 47 CO -0.03 0.30 -0.25 -0.33 -1.03 0.00 0.00 179.24 177.90 1skr h GLU 48 N 0.00 0.42 -0.61 4.15 5.08 -1.06 -2.72 114.58 119.84 1skr h GLU 48 Ca -0.00 -0.15 0.00 0.00 -1.00 0.00 0.00 59.36 58.20 1skr h GLU 48 Cb 0.58 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.80 1skr h GLU 48 CO 0.04 0.64 0.00 0.66 -1.00 0.00 0.00 179.01 179.35 1skr n TYR 49 N -4.13 0.81 -1.54 4.33 4.02 -0.12 -4.93 117.16 115.60 1skr n TYR 49 Ca -0.00 -0.50 -0.38 0.00 -0.01 0.00 0.00 57.90 57.01 1skr n TYR 49 Cb 0.40 -0.01 -0.06 0.00 -0.02 0.00 0.00 39.34 39.65 1skr n TYR 49 CO 0.00 0.00 0.00 0.94 -1.01 0.00 0.00 176.86 176.79 1skr n GLN 50 N 1.29 0.86 0.00 -0.72 7.27 -0.64 -0.69 117.38 124.75 1skr n GLN 50 Ca 0.20 0.02 0.00 0.00 0.07 0.00 0.00 57.00 57.29 1skr n GLN 50 Cb 0.56 -3.01 0.00 0.00 2.41 0.00 0.00 30.24 30.20 1skr n GLN 50 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1skr n GLY 51 N 6.12 4.56 0.41 1.69 0.00 -1.26 -4.90 105.19 111.81 1skr n GLY 51 Ca 0.43 -0.84 0.05 0.00 0.00 0.00 0.00 46.02 45.66 1skr n GLY 51 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1skr n LYS 52 N 0.00 1.09 -3.52 1.61 2.85 0.13 -5.03 118.16 115.29 1skr n LYS 52 Ca 0.00 -1.32 -0.11 0.00 -1.05 0.00 0.00 58.31 55.82 1skr n LYS 52 Cb 0.00 -1.19 -0.04 0.00 -0.65 0.00 0.00 35.03 33.16 1skr n LYS 52 CO 0.00 0.00 0.00 -1.17 -0.05 0.00 0.00 177.40 176.18 1skr s LEU 53 N -0.83 -0.44 -0.08 -5.58 2.96 -0.71 -4.64 118.68 109.36 1skr s LEU 53 Ca 0.13 0.27 0.03 0.00 -0.22 0.00 0.00 54.13 54.35 1skr s LEU 53 Cb 0.08 2.13 0.00 0.00 0.50 0.00 0.00 46.19 48.91 1skr s LEU 53 CO 0.12 -0.56 -0.19 -0.89 -1.32 0.00 0.00 176.35 173.50 1skr s THR 54 N -2.15 1.69 -0.29 3.68 2.01 -0.22 -4.39 115.64 115.97 1skr s THR 54 Ca -0.01 -0.81 -0.10 0.00 0.31 0.00 0.00 61.69 61.09 1skr s THR 54 Cb -0.01 -1.48 -0.02 0.00 0.01 0.00 0.00 72.50 71.00 1skr s THR 54 CO -0.02 0.48 0.15 -0.69 -0.69 0.00 0.00 174.62 173.85 1skr s VAL 55 N 0.44 4.79 0.04 3.82 1.01 -1.26 -0.34 120.40 128.91 1skr s VAL 55 Ca -0.17 -0.18 0.09 0.00 0.00 0.00 0.00 61.98 61.73 1skr s VAL 55 Cb -0.17 -3.35 -0.03 0.00 0.00 0.00 0.00 36.38 32.83 1skr s VAL 55 CO 0.07 0.17 -0.26 0.00 0.00 0.00 0.00 175.10 175.09 1skr s ALA 56 N 1.66 2.18 0.00 5.51 0.00 -0.04 -0.52 121.76 130.56 1skr s ALA 56 Ca 0.06 -1.24 0.06 0.00 0.00 0.00 0.00 51.96 50.84 1skr s ALA 56 Cb -0.16 -0.46 -0.02 0.00 0.00 0.00 0.00 23.12 22.48 1skr s ALA 56 CO 0.07 0.51 -0.19 0.15 0.00 0.00 0.00 175.76 176.31 1skr s LYS 57 N -1.22 1.43 -0.18 0.00 1.02 0.13 -0.87 119.74 120.05 1skr s LYS 57 Ca 0.11 -0.73 -0.02 0.00 0.02 0.00 0.00 55.97 55.35 1skr s LYS 57 Cb -0.10 -1.42 0.06 0.00 -0.52 0.00 0.00 37.83 35.85 1skr s LYS 57 CO 0.02 0.38 0.02 -1.17 -0.92 0.00 0.00 175.35 173.69 1skr s LEU 58 N -0.64 1.21 -0.25 3.17 2.96 -0.56 -0.89 118.68 123.67 1skr s LEU 58 Ca 0.07 -0.76 -0.29 0.00 -0.22 0.00 0.00 54.13 52.93 1skr s LEU 58 Cb -0.07 -0.62 -0.01 0.00 0.50 0.00 0.00 46.19 45.98 1skr s LEU 58 CO -0.00 -0.29 1.38 0.21 -1.32 0.00 0.00 176.35 176.33 1skr s ASN 59 N 1.84 6.65 0.36 3.68 3.84 -1.26 -2.20 114.94 127.85 1skr s ASN 59 Ca -0.01 1.43 0.27 0.00 0.21 0.00 0.00 52.86 54.76 1skr s ASN 59 Cb -0.17 -2.54 1.21 0.00 -0.55 0.00 0.00 41.25 39.21 1skr s ASN 59 CO -0.08 -1.06 1.81 0.16 -2.79 0.00 0.00 177.10 175.14 1skr h ILE 60 N 5.90 0.00 0.20 -5.21 3.07 -1.08 -1.61 117.51 118.78 1skr h ILE 60 Ca -0.28 -0.22 -0.30 0.00 1.55 0.00 0.00 64.86 65.61 1skr h ILE 60 Cb 1.11 0.97 0.03 0.00 -0.27 0.00 0.00 36.82 38.67 1skr h ILE 60 CO 1.01 0.00 -1.31 0.44 -1.05 0.00 0.00 178.15 177.24 1skr h ASP 61 N 0.00 0.79 1.36 2.16 3.32 -1.91 -3.13 116.42 119.02 1skr h ASP 61 Ca 0.00 -0.90 -0.13 0.00 0.02 0.00 0.00 57.03 56.02 1skr h ASP 61 Cb 0.29 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.56 1skr h ASP 61 CO 0.00 1.63 -0.63 1.56 -1.72 0.00 0.00 179.24 180.09 1skr h GLN 62 N 0.09 0.00 -2.87 3.56 4.20 -1.90 -3.38 115.11 114.80 1skr h GLN 62 Ca -0.22 0.00 -0.61 0.00 0.06 0.00 0.00 58.65 57.88 1skr h GLN 62 Cb 2.02 0.00 -0.40 0.00 0.30 0.00 0.00 27.48 29.39 1skr h GLN 62 CO 0.25 0.63 -0.74 -0.80 -0.67 0.00 0.00 178.83 177.50 1skr s ASN 63 N -6.52 3.50 0.00 1.46 0.01 -0.62 -4.88 114.94 107.88 1skr s ASN 63 Ca 0.03 -3.22 0.31 0.00 -0.71 0.00 0.00 52.86 49.27 1skr s ASN 63 Cb 0.08 -1.12 1.66 0.00 0.41 0.00 0.00 41.25 42.29 1skr s ASN 63 CO 0.76 -0.17 2.11 -0.81 -1.51 0.00 0.00 177.10 177.48 1skr n PRO 64 N 2.75 0.66 0.03 -0.60 -0.04 -1.18 -4.13 135.00 132.49 1skr n PRO 64 Ca 0.18 0.00 0.11 0.00 -0.04 0.00 0.00 63.50 63.76 1skr n PRO 64 Cb 0.38 -1.50 -0.08 0.00 -0.04 0.00 0.00 33.50 32.26 1skr n PRO 64 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1skr n GLY 65 N 1.14 -1.19 0.08 0.55 0.00 -1.26 -4.62 105.19 99.89 1skr n GLY 65 Ca 0.18 -0.41 -0.16 0.00 0.00 0.00 0.00 46.02 45.63 1skr n GLY 65 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1skr h THR 66 N 0.00 1.38 -0.66 2.61 2.02 -1.93 -3.40 112.91 112.93 1skr h THR 66 Ca 0.00 -2.21 0.13 0.00 0.77 0.00 0.00 66.41 65.10 1skr h THR 66 Cb 0.93 2.78 -0.09 0.00 -1.74 0.00 0.00 68.15 70.04 1skr h THR 66 CO 0.00 0.47 0.18 0.00 0.37 0.00 0.00 175.52 176.54 1skr h ALA 67 N -0.23 0.84 -0.80 6.16 0.00 -1.82 -2.06 119.26 121.36 1skr h ALA 67 Ca -0.12 0.13 0.15 0.00 0.00 0.00 0.00 54.91 55.07 1skr h ALA 67 Cb 1.06 0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.96 1skr h ALA 67 CO -0.07 -0.28 0.53 -1.35 0.00 0.00 0.00 179.25 178.07 1skr h PRO 68 N 0.31 0.45 0.00 0.00 0.11 -1.82 0.20 132.00 131.25 1skr h PRO 68 Ca 0.36 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.44 1skr h PRO 68 Cb 0.55 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 31.55 1skr h PRO 68 CO -0.42 0.30 0.00 1.63 -0.21 0.00 0.00 178.00 179.30 1skr n LYS 69 N -4.50 0.02 -0.09 1.05 5.02 -0.77 -1.87 118.16 117.02 1skr n LYS 69 Ca 0.15 0.34 0.03 0.00 -2.02 0.00 0.00 58.31 56.82 1skr n LYS 69 Cb 0.53 -1.54 0.08 0.00 -0.02 0.00 0.00 35.03 34.08 1skr n LYS 69 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1skr n TYR 70 N -1.58 0.23 -2.46 2.13 4.01 0.67 -5.01 117.16 115.15 1skr n TYR 70 Ca 0.02 -0.42 -0.18 0.00 -0.16 0.00 0.00 57.90 57.16 1skr n TYR 70 Cb 0.12 -0.03 -0.00 0.00 -0.31 0.00 0.00 39.34 39.12 1skr n TYR 70 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1skr n GLY 71 N 0.12 -0.36 3.58 2.72 0.00 -0.78 -4.92 105.19 105.56 1skr n GLY 71 Ca 0.06 -0.11 -0.50 0.00 0.00 0.00 0.00 46.02 45.47 1skr n GLY 71 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1skr n ILE 72 N -4.08 0.66 0.00 -0.61 2.08 -1.21 -4.85 119.36 111.34 1skr n ILE 72 Ca -0.19 -0.16 0.00 0.00 0.56 0.00 0.00 62.75 62.96 1skr n ILE 72 Cb 0.65 -0.86 0.00 0.00 -0.75 0.00 0.00 39.64 38.68 1skr n ILE 72 CO 0.00 0.00 0.00 -1.14 0.56 0.00 0.00 176.55 175.97 1skr n ARG 73 N 1.97 3.73 -3.54 0.38 0.00 -1.26 -4.96 116.66 112.99 1skr n ARG 73 Ca 0.16 0.00 -0.09 0.00 -0.00 0.00 0.00 57.85 57.92 1skr n ARG 73 Cb 0.23 -0.37 -0.02 0.00 0.00 0.00 0.00 32.46 32.30 1skr n ARG 73 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.63 177.83 1skr s GLY 74 N -0.67 -0.46 0.08 5.14 0.00 -1.26 -5.19 107.32 104.96 1skr s GLY 74 Ca 0.00 0.51 0.02 0.00 0.00 0.00 0.00 44.72 45.25 1skr s GLY 74 CO 0.00 0.17 -0.07 -0.26 0.00 0.00 0.00 173.10 172.93 1skr s ILE 75 N -3.52 0.64 0.27 0.90 -4.36 -1.26 -4.00 121.20 109.87 1skr s ILE 75 Ca 0.05 -1.60 -0.29 0.00 -0.26 0.00 0.00 60.65 58.55 1skr s ILE 75 Cb -0.02 -1.26 -0.09 0.00 1.25 0.00 0.00 42.46 42.34 1skr s ILE 75 CO -0.08 -0.67 1.02 -2.16 0.24 0.00 0.00 174.94 173.29 1skr s PRO 76 N -2.94 4.70 -0.20 0.37 0.04 -1.26 -4.66 135.00 131.05 1skr s PRO 76 Ca 0.03 1.62 -0.08 0.00 0.04 0.00 0.00 61.00 62.61 1skr s PRO 76 Cb -0.01 -3.16 -0.04 0.00 0.04 0.00 0.00 34.50 31.33 1skr s PRO 76 CO -0.03 0.32 0.07 0.99 0.04 0.00 0.00 177.00 178.40 1skr s THR 77 N -1.23 4.74 -0.33 1.26 2.01 -0.99 -1.37 115.64 119.72 1skr s THR 77 Ca 0.44 -0.04 -0.08 0.00 0.31 0.00 0.00 61.69 62.32 1skr s THR 77 Cb -0.28 -3.16 0.02 0.00 0.01 0.00 0.00 72.50 69.09 1skr s THR 77 CO 0.35 0.42 0.13 -0.76 -0.69 0.00 0.00 174.62 174.08 1skr s LEU 78 N 0.69 4.24 -0.19 4.42 1.43 0.93 -1.34 118.68 128.86 1skr s LEU 78 Ca 0.04 -0.85 -0.01 0.00 -1.03 0.00 0.00 54.13 52.27 1skr s LEU 78 Cb -0.13 -1.94 -0.00 0.00 0.03 0.00 0.00 46.19 44.15 1skr s LEU 78 CO 0.02 -0.28 -0.12 -0.76 0.23 0.00 0.00 176.35 175.45 1skr s LEU 79 N 1.51 2.59 -0.44 1.79 1.02 0.31 -1.15 118.68 124.30 1skr s LEU 79 Ca 0.02 -0.47 -0.14 0.00 0.02 0.00 0.00 54.13 53.55 1skr s LEU 79 Cb -0.18 -1.62 0.06 0.00 0.02 0.00 0.00 46.19 44.46 1skr s LEU 79 CO 0.04 0.03 0.34 -0.22 0.02 0.00 0.00 176.35 176.56 1skr s LEU 80 N 1.17 5.38 0.36 1.79 0.20 -0.32 0.79 118.68 128.04 1skr s LEU 80 Ca 0.02 -1.21 -0.07 0.00 0.69 0.00 0.00 54.13 53.55 1skr s LEU 80 Cb -0.14 -2.15 -0.05 0.00 -0.43 0.00 0.00 46.19 43.42 1skr s LEU 80 CO -0.04 -0.57 0.67 -0.36 -0.29 0.00 0.00 176.35 175.76 1skr s PHE 81 N 1.62 3.48 -0.19 5.38 0.40 0.79 -0.79 117.98 128.67 1skr s PHE 81 Ca 0.04 0.82 -0.05 0.00 -0.60 0.00 0.00 56.93 57.14 1skr s PHE 81 Cb -0.22 -2.26 0.10 0.00 0.51 0.00 0.00 43.02 41.14 1skr s PHE 81 CO 0.07 0.01 0.35 0.21 0.70 0.00 0.00 175.22 176.56 1skr s LYS 82 N -3.81 0.27 -1.26 0.44 2.47 0.17 -2.25 119.74 115.76 1skr s LYS 82 Ca 0.47 0.75 -0.02 0.00 -1.56 0.00 0.00 55.97 55.61 1skr s LYS 82 Cb -0.10 -0.12 -0.01 0.00 -1.46 0.00 0.00 37.83 36.14 1skr s LYS 82 CO 0.32 -0.40 0.75 0.09 0.16 0.00 0.00 175.35 176.26 1skr n ASN 83 N 5.37 -1.95 -0.54 1.43 3.02 -1.25 -2.01 115.26 119.33 1skr n ASN 83 Ca -0.06 -0.81 -0.07 0.00 -0.03 0.00 0.00 54.58 53.61 1skr n ASN 83 Cb 0.50 -4.18 -0.03 0.00 -0.61 0.00 0.00 39.78 35.46 1skr n ASN 83 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1skr n GLY 84 N -1.52 0.81 3.07 7.41 0.00 -1.18 -4.98 105.19 108.81 1skr n GLY 84 Ca -0.27 -0.17 -0.14 0.00 0.00 0.00 0.00 46.02 45.44 1skr n GLY 84 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1skr s GLU 85 N -2.27 0.57 -0.09 1.61 2.02 -0.85 -4.83 118.70 114.86 1skr s GLU 85 Ca 0.00 -0.77 -0.30 0.00 0.02 0.00 0.00 54.97 53.92 1skr s GLU 85 Cb 0.00 -0.37 -0.03 0.00 0.10 0.00 0.00 34.13 33.82 1skr s GLU 85 CO 0.00 0.07 1.36 0.08 0.02 0.00 0.00 175.26 176.79 1skr s VAL 86 N -1.33 4.01 -0.08 2.63 1.01 -1.26 0.43 120.40 125.81 1skr s VAL 86 Ca -0.09 1.29 0.20 0.00 0.00 0.00 0.00 61.98 63.38 1skr s VAL 86 Cb -0.10 -3.83 -0.30 0.00 0.00 0.00 0.00 36.38 32.15 1skr s VAL 86 CO 0.01 -0.07 0.46 0.00 0.00 0.00 0.00 175.10 175.50 1skr n ALA 87 N 6.19 2.85 -3.62 5.51 0.00 0.03 -4.91 120.51 126.56 1skr n ALA 87 Ca 0.14 -0.48 -0.06 0.00 0.00 0.00 0.00 53.44 53.04 1skr n ALA 87 Cb 0.44 -0.69 -0.05 0.00 0.00 0.00 0.00 19.45 19.16 1skr n ALA 87 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1skr s ALA 88 N -3.35 -2.06 0.03 0.00 0.00 -1.18 -5.02 121.76 110.17 1skr s ALA 88 Ca -0.06 1.76 0.01 0.00 0.00 0.00 0.00 51.96 53.66 1skr s ALA 88 Cb 0.13 -1.30 -0.02 0.00 0.00 0.00 0.00 23.12 21.92 1skr s ALA 88 CO 0.83 -0.24 -0.05 -0.08 0.00 0.00 0.00 175.76 176.22 1skr s THR 89 N -0.72 0.29 -0.12 0.00 -1.32 -1.26 -1.18 115.64 111.33 1skr s THR 89 Ca 0.05 -1.03 -0.09 0.00 -1.21 0.00 0.00 61.69 59.40 1skr s THR 89 Cb -0.02 -0.47 0.04 0.00 -1.51 0.00 0.00 72.50 70.54 1skr s THR 89 CO -0.06 -0.48 0.32 -0.75 -2.21 0.00 0.00 174.62 171.43 1skr s LYS 90 N -1.66 0.34 -0.09 7.08 2.47 -0.30 -5.01 119.74 122.57 1skr s LYS 90 Ca -0.12 0.52 0.03 0.00 -1.56 0.00 0.00 55.97 54.83 1skr s LYS 90 Cb -0.09 0.08 -0.02 0.00 -1.46 0.00 0.00 37.83 36.35 1skr s LYS 90 CO -0.01 -0.09 -0.17 0.08 0.16 0.00 0.00 175.35 175.32 1skr s VAL 91 N 0.60 2.73 0.00 4.02 1.01 -1.26 -0.05 120.40 127.45 1skr s VAL 91 Ca -0.04 -0.81 0.00 0.00 0.00 0.00 0.00 61.98 61.14 1skr s VAL 91 Cb -0.05 -2.08 0.00 0.00 0.00 0.00 0.00 36.38 34.25 1skr s VAL 91 CO -0.04 0.56 0.00 0.61 0.00 0.00 0.00 175.10 176.23 1skr n GLY 92 N 3.07 2.89 3.55 4.51 0.00 -0.47 -4.95 105.19 113.78 1skr n GLY 92 Ca -0.18 -2.01 -0.41 0.00 0.00 0.00 0.00 46.02 43.42 1skr n GLY 92 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1skr s ALA 93 N -2.71 2.78 0.33 4.61 0.00 -1.26 -4.74 121.76 120.76 1skr s ALA 93 Ca 0.00 -1.91 -0.18 0.00 0.00 0.00 0.00 51.96 49.87 1skr s ALA 93 Cb 0.00 -4.36 -0.09 0.00 0.00 0.00 0.00 23.12 18.66 1skr s ALA 93 CO 0.00 -3.41 0.80 -0.51 0.00 0.00 0.00 175.76 172.64 1skr s LEU 94 N 5.12 4.11 0.91 0.00 1.43 -1.26 -4.93 118.68 124.06 1skr s LEU 94 Ca 0.40 1.45 -0.12 0.00 -1.03 0.00 0.00 54.13 54.83 1skr s LEU 94 Cb -0.04 -4.09 0.14 0.00 0.03 0.00 0.00 46.19 42.22 1skr s LEU 94 CO 0.01 -0.19 1.10 -0.94 0.23 0.00 0.00 176.35 176.56 1skr s SER 95 N -2.08 3.41 0.30 2.29 1.04 -1.26 -4.80 113.70 112.59 1skr s SER 95 Ca 0.54 1.36 -0.02 0.00 0.48 0.00 0.00 55.95 58.31 1skr s SER 95 Cb -0.12 -2.04 0.45 0.00 0.10 0.00 0.00 66.02 64.41 1skr s SER 95 CO 0.18 -2.66 1.97 0.50 0.98 0.00 0.00 173.24 174.20 1skr h LYS 96 N -1.57 1.08 0.13 4.02 3.64 -1.97 -2.08 116.57 119.82 1skr h LYS 96 Ca -0.50 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 58.82 1skr h LYS 96 Cb 1.30 -0.24 -0.01 0.00 -0.41 0.00 0.00 32.23 32.86 1skr h LYS 96 CO 0.56 0.72 -0.13 0.78 -2.27 0.00 0.00 179.45 179.10 1skr h GLY 97 N 1.11 -0.28 1.13 5.01 0.00 -2.00 -0.94 103.07 107.11 1skr h GLY 97 Ca 0.31 0.15 -0.01 0.00 0.00 0.00 0.00 47.33 47.78 1skr h GLY 97 CO -0.07 -0.14 0.46 1.46 0.00 0.00 0.00 176.54 178.26 1skr h GLN 98 N -0.29 1.14 -0.05 4.80 4.20 -1.85 -2.16 115.11 120.90 1skr h GLN 98 Ca 0.01 -0.12 -0.00 0.00 0.06 0.00 0.00 58.65 58.59 1skr h GLN 98 Cb 0.28 -0.23 -0.00 0.00 0.30 0.00 0.00 27.48 27.83 1skr h GLN 98 CO -0.04 0.83 0.02 1.25 -0.67 0.00 0.00 178.83 180.22 1skr h LEU 99 N 1.15 0.06 -1.26 1.46 6.46 -1.10 -0.81 115.31 121.27 1skr h LEU 99 Ca 0.29 -0.13 0.14 0.00 -0.12 0.00 0.00 57.88 58.06 1skr h LEU 99 Cb 0.01 -0.02 -0.07 0.00 -0.73 0.00 0.00 40.66 39.85 1skr h LEU 99 CO -0.05 0.18 0.58 0.11 -0.62 0.00 0.00 178.44 178.64 1skr h LYS 100 N -0.06 0.69 0.35 1.25 1.57 -0.89 0.25 116.57 119.74 1skr h LYS 100 Ca 0.02 -0.04 -0.02 0.00 -1.87 0.00 0.00 60.65 58.74 1skr h LYS 100 Cb 0.13 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.29 1skr h LYS 100 CO -0.00 0.46 -0.17 0.93 -0.57 0.00 0.00 179.45 180.10 1skr h GLU 101 N 0.71 -0.46 -0.66 3.15 5.08 -0.81 -0.20 114.58 121.39 1skr h GLU 101 Ca 0.46 0.03 0.12 0.00 -1.00 0.00 0.00 59.36 58.97 1skr h GLU 101 Cb 0.71 0.10 -0.09 0.00 0.50 0.00 0.00 28.75 29.98 1skr h GLU 101 CO -0.21 -0.20 0.20 0.35 -1.00 0.00 0.00 179.01 178.14 1skr h PHE 102 N -0.67 0.33 0.02 4.33 3.57 -0.13 0.17 116.94 124.54 1skr h PHE 102 Ca -0.05 0.04 -0.00 0.00 3.53 0.00 0.00 57.97 61.49 1skr h PHE 102 Cb 0.47 -0.04 0.00 0.00 2.79 0.00 0.00 35.95 39.17 1skr h PHE 102 CO -0.01 0.01 -0.01 -0.07 -2.23 0.00 0.00 178.31 176.01 1skr h LEU 103 N 0.34 -0.02 -0.91 0.59 3.38 -0.93 -1.68 115.31 116.08 1skr h LEU 103 Ca 0.35 -0.48 0.02 0.00 0.09 0.00 0.00 57.88 57.85 1skr h LEU 103 Cb 0.52 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.22 1skr h LEU 103 CO -0.40 0.48 0.60 0.44 0.09 0.00 0.00 178.44 179.65 1skr h ASP 104 N -0.52 1.02 0.42 -0.43 3.32 -0.79 0.15 116.42 119.58 1skr h ASP 104 Ca -0.00 -0.02 -0.07 0.00 0.02 0.00 0.00 57.03 56.96 1skr h ASP 104 Cb 0.50 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.80 1skr h ASP 104 CO 0.00 0.72 -0.32 0.00 -1.72 0.00 0.00 179.24 177.92 1skr h ALA 105 N 1.35 1.34 -0.01 3.45 0.00 -0.68 -3.01 119.26 121.69 1skr h ALA 105 Ca 0.34 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1skr h ALA 105 Cb -0.09 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.65 1skr h ALA 105 CO -0.09 0.40 -0.60 0.09 0.00 0.00 0.00 179.25 179.05 1skr n ASN 106 N -3.97 1.71 -0.93 0.00 3.02 -0.64 -5.08 115.26 109.37 1skr n ASN 106 Ca -0.02 -1.34 0.12 0.00 -0.03 0.00 0.00 54.58 53.31 1skr n ASN 106 Cb 0.38 0.59 0.10 0.00 -0.61 0.00 0.00 39.78 40.24 1skr n ASN 106 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82