#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wwq s PHE 2 N 0.00 -0.03 -0.60 1.12 0.08 -1.26 -4.95 117.98 112.35 2wwq s PHE 2 Ca 0.00 -0.12 0.04 0.00 0.12 0.00 0.00 56.93 56.97 2wwq s PHE 2 Cb 0.00 0.03 0.15 0.00 -0.57 0.00 0.00 43.02 42.63 2wwq s PHE 2 CO 0.00 -0.45 0.37 0.99 -0.10 0.00 0.00 175.22 176.03 2wwq s THR 3 N -2.41 2.60 0.14 0.64 2.01 -1.26 -2.83 115.64 114.53 2wwq s THR 3 Ca -0.06 -3.70 -0.30 0.00 0.31 0.00 0.00 61.69 57.94 2wwq s THR 3 Cb -0.02 -2.76 -0.07 0.00 0.01 0.00 0.00 72.50 69.67 2wwq s THR 3 CO -0.03 -0.91 1.13 -0.63 -0.69 0.00 0.00 174.62 173.49 2wwq s ILE 4 N -0.78 3.93 -0.30 1.82 1.01 -1.01 -4.84 121.20 121.04 2wwq s ILE 4 Ca 0.21 1.57 -0.18 0.00 0.00 0.00 0.00 60.65 62.25 2wwq s ILE 4 Cb -0.15 -4.01 -0.02 0.00 0.01 0.00 0.00 42.46 38.29 2wwq s ILE 4 CO -0.08 0.23 0.54 0.20 0.00 0.00 0.00 174.94 175.83 2wwq s ASN 5 N 0.24 6.41 0.20 3.58 0.01 -1.26 -0.86 114.94 123.26 2wwq s ASN 5 Ca 0.52 0.35 0.01 0.00 -0.71 0.00 0.00 52.86 53.02 2wwq s ASN 5 Cb -0.29 -2.29 -0.00 0.00 0.41 0.00 0.00 41.25 39.08 2wwq s ASN 5 CO 0.33 -0.39 0.25 0.00 -1.51 0.00 0.00 177.10 175.79 2wwq n ALA 6 N 5.68 -0.02 -3.56 0.60 0.00 -1.05 -4.56 120.51 117.60 2wwq n ALA 6 Ca -0.04 -0.99 -0.10 0.00 0.00 0.00 0.00 53.44 52.31 2wwq n ALA 6 Cb 0.49 0.80 -0.02 0.00 0.00 0.00 0.00 19.45 20.73 2wwq n ALA 6 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 2wwq s GLU 7 N -2.56 1.44 0.44 0.00 -1.05 -1.24 -3.92 118.70 111.81 2wwq s GLU 7 Ca 0.19 -0.63 -0.25 0.00 -0.15 0.00 0.00 54.97 54.12 2wwq s GLU 7 Cb -0.00 0.59 -0.09 0.00 -0.44 0.00 0.00 34.13 34.19 2wwq s GLU 7 CO 0.13 -0.64 1.37 1.33 0.95 0.00 0.00 175.26 178.40 2wwq n VAL 8 N -0.40 2.73 -4.38 1.83 0.24 -1.26 -1.20 118.33 115.88 2wwq n VAL 8 Ca -0.13 -0.50 -0.19 0.00 -2.04 0.00 0.00 64.34 61.48 2wwq n VAL 8 Cb 0.63 -1.73 -0.10 0.00 -1.47 0.00 0.00 33.84 31.17 2wwq n VAL 8 CO 0.00 0.00 0.00 -0.60 -2.14 0.00 0.00 176.83 174.09 2wwq s ARG 9 N -2.36 1.44 0.00 7.34 3.00 -0.49 -4.53 118.95 123.35 2wwq s ARG 9 Ca 0.61 -1.73 0.00 0.00 -1.00 0.00 0.00 55.73 53.61 2wwq s ARG 9 Cb -0.47 -0.88 0.00 0.00 0.00 0.00 0.00 34.95 33.60 2wwq s ARG 9 CO 0.57 -0.03 0.00 0.36 0.00 0.00 0.00 175.30 176.20 2wwq n LYS 10 N -0.50 0.00 -4.01 5.12 2.85 -1.26 -4.61 118.16 115.75 2wwq n LYS 10 Ca -0.05 0.00 -0.34 0.00 -1.05 0.00 0.00 58.31 56.87 2wwq n LYS 10 Cb 0.64 0.00 -0.15 0.00 -0.65 0.00 0.00 35.03 34.87 2wwq n LYS 10 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 2wwq s GLU 11 N 0.00 2.96 -0.09 -1.58 0.41 -1.26 -5.11 118.70 114.03 2wwq s GLU 11 Ca 0.00 -0.88 -0.26 0.00 -0.41 0.00 0.00 54.97 53.42 2wwq s GLU 11 Cb 0.00 -2.85 -0.02 0.00 -1.78 0.00 0.00 34.13 29.48 2wwq s GLU 11 CO 0.00 -0.31 0.84 -0.65 -0.49 0.00 0.00 175.26 174.66 2wwq s GLN 12 N 1.33 4.42 0.00 1.61 1.11 -1.26 -4.82 119.66 122.05 2wwq s GLN 12 Ca 0.02 1.11 0.00 0.00 0.01 0.00 0.00 55.36 56.50 2wwq s GLN 12 Cb -0.15 -3.50 0.00 0.00 -1.01 0.00 0.00 33.01 28.34 2wwq s GLN 12 CO -0.07 -0.14 0.00 0.41 0.01 0.00 0.00 175.29 175.50 2wwq n GLY 13 N 3.18 3.63 0.35 3.09 0.00 -1.26 -4.93 105.19 109.24 2wwq n GLY 13 Ca 0.03 -0.11 0.08 0.00 0.00 0.00 0.00 46.02 46.03 2wwq n GLY 13 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2wwq n LYS 14 N -0.54 -0.09 0.37 1.61 4.81 -1.26 -0.71 118.16 122.36 2wwq n LYS 14 Ca 0.00 1.52 -0.19 0.00 -0.87 0.00 0.00 58.31 58.77 2wwq n LYS 14 Cb 0.00 -2.31 -0.10 0.00 0.02 0.00 0.00 35.03 32.65 2wwq n LYS 14 CO 0.00 0.00 0.00 0.78 1.17 0.00 0.00 177.40 179.35 2wwq h GLY 15 N 0.00 -1.26 0.37 3.14 0.00 -1.99 -0.25 103.07 103.08 2wwq h GLY 15 Ca 0.50 0.54 0.11 0.00 0.00 0.00 0.00 47.33 48.49 2wwq h GLY 15 CO -0.99 -0.41 0.39 0.00 0.00 0.00 0.00 176.54 175.52 2wwq h ALA 16 N -0.97 1.10 -0.61 3.60 0.00 -1.87 -0.14 119.26 120.37 2wwq h ALA 16 Ca -0.09 0.07 0.13 0.00 0.00 0.00 0.00 54.91 55.02 2wwq h ALA 16 Cb 0.91 -0.03 -0.11 0.00 0.00 0.00 0.00 17.79 18.56 2wwq h ALA 16 CO 0.04 -0.06 -0.03 0.77 0.00 0.00 0.00 179.25 179.97 2wwq h SER 17 N 0.62 -0.34 -0.86 0.00 0.02 0.17 -0.91 113.55 112.25 2wwq h SER 17 Ca 0.40 0.16 0.08 0.00 -0.84 0.00 0.00 61.79 61.59 2wwq h SER 17 Cb 0.48 0.30 -0.07 0.00 0.14 0.00 0.00 62.40 63.25 2wwq h SER 17 CO -0.31 -0.14 0.51 0.03 -1.14 0.00 0.00 176.83 175.79 2wwq h ARG 18 N 0.09 0.86 -0.56 3.45 2.47 0.64 -1.11 114.38 120.22 2wwq h ARG 18 Ca 0.32 -0.05 -0.01 0.00 -1.26 0.00 0.00 59.98 58.98 2wwq h ARG 18 Cb 0.51 -0.20 -0.03 0.00 -1.65 0.00 0.00 29.97 28.61 2wwq h ARG 18 CO -0.55 0.57 0.32 0.00 0.56 0.00 0.00 179.97 180.87 2wwq h ARG 19 N 0.89 0.77 0.23 0.04 3.08 -0.27 -2.71 114.38 116.41 2wwq h ARG 19 Ca 0.40 -0.08 -0.00 0.00 0.07 0.00 0.00 59.98 60.37 2wwq h ARG 19 Cb 0.29 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 30.17 2wwq h ARG 19 CO -0.22 0.57 -0.19 -0.07 -1.07 0.00 0.00 179.97 178.99 2wwq h LEU 20 N 0.75 -0.49 -2.40 3.04 4.07 -0.07 -2.87 115.31 117.33 2wwq h LEU 20 Ca 0.20 0.04 0.02 0.00 0.08 0.00 0.00 57.88 58.22 2wwq h LEU 20 Cb 0.01 0.16 -0.00 0.00 1.08 0.00 0.00 40.66 41.91 2wwq h LEU 20 CO -0.03 -0.29 0.11 0.03 -1.08 0.00 0.00 178.44 177.18 2wwq h ARG 21 N -0.44 0.00 0.00 1.13 3.08 -1.17 0.12 114.38 117.10 2wwq h ARG 21 Ca -0.01 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.03 2wwq h ARG 21 Cb 0.39 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.44 2wwq h ARG 21 CO -0.02 0.00 -0.02 0.00 -1.07 0.00 0.00 179.97 178.86 2wwq h ALA 22 N 1.85 1.14 -1.27 0.04 0.00 -1.24 -3.42 119.26 116.37 2wwq h ALA 22 Ca 0.04 -0.02 -0.46 0.00 0.00 0.00 0.00 54.91 54.47 2wwq h ALA 22 Cb 0.27 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.06 2wwq h ALA 22 CO -0.00 0.03 -0.26 0.00 0.00 0.00 0.00 179.25 179.02 2wwq s ALA 23 N -4.17 4.45 0.37 0.00 0.00 0.03 -5.02 121.76 117.41 2wwq s ALA 23 Ca -0.04 -1.80 0.16 0.00 0.00 0.00 0.00 51.96 50.28 2wwq s ALA 23 Cb 0.13 -1.39 0.87 0.00 0.00 0.00 0.00 23.12 22.73 2wwq s ALA 23 CO 0.48 -0.40 1.88 -0.91 0.00 0.00 0.00 175.76 176.81 2wwq h ASN 24 N 0.64 0.00 -1.38 0.00 2.35 -1.82 -3.44 115.58 111.93 2wwq h ASN 24 Ca -0.38 0.00 -0.74 0.00 -0.55 0.00 0.00 56.30 54.63 2wwq h ASN 24 Cb 1.28 0.00 0.04 0.00 0.05 0.00 0.00 38.32 39.69 2wwq h ASN 24 CO 0.48 0.30 0.42 0.29 -1.65 0.00 0.00 177.43 177.27 2wwq n LYS 25 N -4.00 0.68 -5.11 0.81 4.76 -1.26 -3.22 118.16 110.82 2wwq n LYS 25 Ca -0.02 0.25 -0.32 0.00 -2.87 0.00 0.00 58.31 55.35 2wwq n LYS 25 Cb 0.37 -1.84 -0.15 0.00 -1.84 0.00 0.00 35.03 31.57 2wwq n LYS 25 CO 0.00 0.00 0.00 -0.59 -1.37 0.00 0.00 177.40 175.44 2wwq s PHE 26 N 1.01 2.54 1.00 2.13 -0.12 -0.96 -3.06 117.98 120.52 2wwq s PHE 26 Ca 0.90 -0.50 -0.12 0.00 -0.05 0.00 0.00 56.93 57.17 2wwq s PHE 26 Cb -1.12 -1.62 0.19 0.00 -0.63 0.00 0.00 43.02 39.84 2wwq s PHE 26 CO 0.56 -0.07 1.08 -1.25 -0.05 0.00 0.00 175.22 175.50 2wwq s PRO 27 N -0.35 0.40 0.00 1.99 0.04 -1.26 -2.86 135.00 132.96 2wwq s PRO 27 Ca 0.03 1.01 0.00 0.00 0.04 0.00 0.00 61.00 62.08 2wwq s PRO 27 Cb -0.12 -1.70 0.00 0.00 0.04 0.00 0.00 34.50 32.72 2wwq s PRO 27 CO 0.02 -2.88 0.00 0.00 0.04 0.00 0.00 177.00 174.18 2wwq n ALA 28 N -4.35 0.00 -2.88 8.56 0.00 -1.00 -4.25 120.51 116.58 2wwq n ALA 28 Ca 0.07 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.41 2wwq n ALA 28 Cb 0.54 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.89 2wwq n ALA 28 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 2wwq s ILE 29 N -2.00 0.11 -0.06 0.00 -5.25 -1.25 -2.62 121.20 110.14 2wwq s ILE 29 Ca 0.00 -0.93 0.01 0.00 -0.99 0.00 0.00 60.65 58.73 2wwq s ILE 29 Cb 0.00 -0.67 -0.03 0.00 2.95 0.00 0.00 42.46 44.71 2wwq s ILE 29 CO 0.00 -0.51 -0.04 -0.63 -1.79 0.00 0.00 174.94 171.96 2wwq s ILE 30 N -2.06 3.90 0.12 8.37 1.01 -0.75 -2.50 121.20 129.28 2wwq s ILE 30 Ca -0.10 -0.47 -0.12 0.00 0.00 0.00 0.00 60.65 59.96 2wwq s ILE 30 Cb -0.04 -2.63 0.01 0.00 0.01 0.00 0.00 42.46 39.81 2wwq s ILE 30 CO -0.02 0.55 0.30 -0.72 0.00 0.00 0.00 174.94 175.05 2wwq s TYR 31 N -0.88 0.03 0.00 3.97 -0.85 -0.69 -2.00 117.35 116.93 2wwq s TYR 31 Ca 0.14 -0.40 0.00 0.00 -0.52 0.00 0.00 57.07 56.28 2wwq s TYR 31 Cb -0.11 0.09 0.00 0.00 0.38 0.00 0.00 41.96 42.32 2wwq s TYR 31 CO 0.03 -0.65 0.00 0.41 -1.52 0.00 0.00 175.55 173.82 2wwq n GLY 32 N -0.16 3.15 7.00 5.49 0.00 -1.26 -2.02 105.19 117.39 2wwq n GLY 32 Ca -0.14 -1.87 0.00 0.00 0.00 0.00 0.00 46.02 44.01 2wwq n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wwq n GLY 33 N -1.57 0.81 0.65 -0.02 0.00 -1.26 -4.23 105.19 99.56 2wwq n GLY 33 Ca 0.00 -0.77 0.08 0.00 0.00 0.00 0.00 46.02 45.33 2wwq n GLY 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2wwq n LYS 34 N 0.00 1.29 -4.39 1.61 4.76 -1.26 -4.91 118.16 115.27 2wwq n LYS 34 Ca 0.00 -1.49 -0.34 0.00 -2.87 0.00 0.00 58.31 53.60 2wwq n LYS 34 Cb 0.00 -1.31 -0.11 0.00 -1.84 0.00 0.00 35.03 31.77 2wwq n LYS 34 CO 0.00 0.00 0.00 -1.21 -1.37 0.00 0.00 177.40 174.82 2wwq s GLU 35 N -1.29 3.38 0.46 1.97 0.41 -1.26 -5.11 118.70 117.26 2wwq s GLU 35 Ca 0.19 -0.47 -0.21 0.00 -0.41 0.00 0.00 54.97 54.07 2wwq s GLU 35 Cb 0.13 -2.86 -0.12 0.00 -1.78 0.00 0.00 34.13 29.50 2wwq s GLU 35 CO 0.20 0.44 0.51 0.00 -0.49 0.00 0.00 175.26 175.92 2wwq n ALA 36 N 2.94 -1.46 -1.48 5.21 0.00 -1.26 -4.48 120.51 119.98 2wwq n ALA 36 Ca -0.18 0.10 -0.40 0.00 0.00 0.00 0.00 53.44 52.96 2wwq n ALA 36 Cb 0.53 -1.77 0.02 0.00 0.00 0.00 0.00 19.45 18.22 2wwq n ALA 36 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 2wwq n PRO 37 N 0.48 0.65 -3.99 0.00 -0.02 -1.26 -4.97 135.00 125.89 2wwq n PRO 37 Ca 0.11 0.24 -0.34 0.00 -2.02 0.00 0.00 63.50 61.49 2wwq n PRO 37 Cb 0.42 -1.64 -0.14 0.00 -0.02 0.00 0.00 33.50 32.12 2wwq n PRO 37 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 2wwq s LEU 38 N 1.14 3.42 -0.59 2.45 1.43 -0.85 -4.99 118.68 120.70 2wwq s LEU 38 Ca 0.65 -1.15 -0.25 0.00 -1.03 0.00 0.00 54.13 52.36 2wwq s LEU 38 Cb -0.54 -1.63 0.04 0.00 0.03 0.00 0.00 46.19 44.09 2wwq s LEU 38 CO 0.57 -0.18 1.02 0.00 0.23 0.00 0.00 176.35 177.98 2wwq s ALA 39 N 1.23 3.09 0.49 4.21 0.00 -1.26 -1.81 121.76 127.71 2wwq s ALA 39 Ca -0.04 -1.27 0.03 0.00 0.00 0.00 0.00 51.96 50.68 2wwq s ALA 39 Cb -0.18 -3.85 -0.02 0.00 0.00 0.00 0.00 23.12 19.06 2wwq s ALA 39 CO -0.04 -2.57 0.07 0.96 0.00 0.00 0.00 175.76 174.18 2wwq s ILE 40 N 4.29 1.50 -0.22 0.00 -4.36 -1.08 -1.39 121.20 119.94 2wwq s ILE 40 Ca 0.32 -1.90 -0.04 0.00 -0.26 0.00 0.00 60.65 58.76 2wwq s ILE 40 Cb -0.12 -2.41 0.07 0.00 1.25 0.00 0.00 42.46 41.26 2wwq s ILE 40 CO 0.18 0.00 0.10 -1.83 0.24 0.00 0.00 174.94 173.63 2wwq s GLU 41 N -3.90 0.22 0.76 0.37 -1.05 -0.34 -2.39 118.70 112.37 2wwq s GLU 41 Ca 0.19 -0.33 -0.11 0.00 -0.15 0.00 0.00 54.97 54.57 2wwq s GLU 41 Cb 0.03 -1.67 0.06 0.00 -0.44 0.00 0.00 34.13 32.11 2wwq s GLU 41 CO 0.10 -0.79 1.13 -0.51 0.95 0.00 0.00 175.26 176.13 2wwq s LEU 42 N 2.06 2.66 -0.19 1.83 1.02 -1.14 -3.65 118.68 121.28 2wwq s LEU 42 Ca 0.04 0.80 -0.23 0.00 0.02 0.00 0.00 54.13 54.76 2wwq s LEU 42 Cb -0.16 -3.39 -0.02 0.00 0.02 0.00 0.00 46.19 42.64 2wwq s LEU 42 CO -0.18 -1.71 0.74 -0.62 0.02 0.00 0.00 176.35 174.59 2wwq s ASP 43 N -4.51 6.82 0.00 2.29 -1.08 -1.26 -2.26 116.67 116.67 2wwq s ASP 43 Ca 0.61 1.01 0.00 0.00 -0.52 0.00 0.00 52.55 53.64 2wwq s ASP 43 Cb -0.11 -2.40 0.00 0.00 -1.46 0.00 0.00 42.92 38.95 2wwq s ASP 43 CO 0.49 -0.34 0.42 1.57 0.52 0.00 0.00 175.17 177.82 2wwq n HIS 44 N 5.17 0.00 -0.15 -5.34 -0.00 -1.20 -3.68 115.22 110.02 2wwq n HIS 44 Ca 0.02 0.00 0.14 0.00 -0.00 0.00 0.00 57.72 57.88 2wwq n HIS 44 Cb 0.49 0.00 0.26 0.00 -0.00 0.00 0.00 29.99 30.74 2wwq n HIS 44 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 176.34 176.09 2wwq n ASP 45 N -0.65 0.13 0.22 0.26 8.00 -1.26 0.13 116.55 123.38 2wwq n ASP 45 Ca 0.00 0.79 -0.09 0.00 0.71 0.00 0.00 54.79 56.20 2wwq n ASP 45 Cb 0.00 -0.37 -0.04 0.00 -0.02 0.00 0.00 41.12 40.69 2wwq n ASP 45 CO 0.00 0.00 0.00 0.11 -0.39 0.00 0.00 177.20 176.92 2wwq h LYS 46 N 0.00 -0.55 -0.26 -1.24 1.57 -2.02 -3.32 116.57 110.75 2wwq h LYS 46 Ca 0.38 0.04 0.07 0.00 -1.87 0.00 0.00 60.65 59.28 2wwq h LYS 46 Cb 0.99 0.13 -0.01 0.00 0.08 0.00 0.00 32.23 33.42 2wwq h LYS 46 CO -0.38 -0.37 0.19 0.28 -0.57 0.00 0.00 179.45 178.60 2wwq h VAL 47 N -0.71 0.87 0.24 0.50 2.07 -1.26 -2.68 116.25 115.30 2wwq h VAL 47 Ca -0.06 -0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.46 2wwq h VAL 47 Cb 0.44 0.87 -0.02 0.00 -1.52 0.00 0.00 31.29 31.06 2wwq h VAL 47 CO 0.10 0.00 -0.22 -0.03 0.02 0.00 0.00 177.57 177.44 2wwq h MET 48 N 0.00 -0.47 -0.01 1.57 -1.53 -0.42 0.40 114.93 114.47 2wwq h MET 48 Ca 0.12 0.03 -0.12 0.00 -3.44 0.00 0.00 59.70 56.30 2wwq h MET 48 Cb 0.49 0.11 -0.02 0.00 -0.55 0.00 0.00 31.60 31.63 2wwq h MET 48 CO -0.00 -0.31 -0.54 -0.91 0.14 0.00 0.00 176.91 175.28 2wwq h ASN 49 N -0.49 0.03 0.02 1.39 2.35 -1.63 -2.08 115.58 115.17 2wwq h ASN 49 Ca -0.01 -0.02 -0.00 0.00 -0.55 0.00 0.00 56.30 55.72 2wwq h ASN 49 Cb 0.44 -0.01 0.00 0.00 0.05 0.00 0.00 38.32 38.80 2wwq h ASN 49 CO -0.04 0.57 -0.01 0.24 -1.65 0.00 0.00 177.43 176.55 2wwq h MET 50 N 0.02 -0.02 0.00 0.81 2.86 -1.38 -2.99 114.93 114.24 2wwq h MET 50 Ca -0.00 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.64 2wwq h MET 50 Cb 0.97 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.63 2wwq h MET 50 CO 0.07 0.65 -0.01 -0.56 1.06 0.00 0.00 176.91 178.13 2wwq h GLN 51 N -0.72 0.00 -0.47 1.72 -0.00 -0.96 -2.36 115.11 112.32 2wwq h GLN 51 Ca -0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 58.65 58.61 2wwq h GLN 51 Cb 0.68 0.00 -0.02 0.00 -0.00 0.00 0.00 27.48 28.14 2wwq h GLN 51 CO 0.00 0.01 0.14 0.00 -0.00 0.00 0.00 178.83 178.97 2wwq h ALA 52 N 1.99 1.36 -2.51 0.06 0.00 -1.21 -3.42 119.26 115.53 2wwq h ALA 52 Ca -0.00 -0.17 -0.50 0.00 0.00 0.00 0.00 54.91 54.24 2wwq h ALA 52 Cb 0.10 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.67 2wwq h ALA 52 CO 0.00 0.47 0.20 0.15 0.00 0.00 0.00 179.25 180.07 2wwq s LYS 53 N -5.22 4.39 0.41 0.00 -0.14 -0.89 -4.97 119.74 113.33 2wwq s LYS 53 Ca -0.09 1.06 0.14 0.00 -1.36 0.00 0.00 55.97 55.72 2wwq s LYS 53 Cb 0.16 -2.87 1.01 0.00 -1.68 0.00 0.00 37.83 34.44 2wwq s LYS 53 CO 0.78 0.36 1.91 0.00 -0.76 0.00 0.00 175.35 177.64 2wwq h ALA 54 N 3.38 2.06 -1.30 5.17 0.00 -1.86 -3.09 119.26 123.61 2wwq h ALA 54 Ca -0.47 0.00 0.41 0.00 0.00 0.00 0.00 54.91 54.85 2wwq h ALA 54 Cb 1.19 -0.07 -0.12 0.00 0.00 0.00 0.00 17.79 18.79 2wwq h ALA 54 CO 0.65 -0.27 0.84 1.05 0.00 0.00 0.00 179.25 181.53 2wwq h GLU 55 N 0.47 0.12 -0.12 0.00 4.11 -1.93 -2.68 114.58 114.55 2wwq h GLU 55 Ca 0.38 -0.01 0.04 0.00 0.07 0.00 0.00 59.36 59.85 2wwq h GLU 55 Cb 0.82 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 30.00 2wwq h GLU 55 CO -0.13 0.08 -0.14 0.35 0.07 0.00 0.00 179.01 179.24 2wwq h PHE 56 N 0.13 -0.36 -0.02 2.06 3.57 -1.79 0.87 116.94 121.40 2wwq h PHE 56 Ca 0.78 0.02 0.00 0.00 3.53 0.00 0.00 57.97 62.30 2wwq h PHE 56 Cb 2.44 0.18 0.00 0.00 2.79 0.00 0.00 35.95 41.36 2wwq h PHE 56 CO -0.00 -0.21 0.00 0.66 -2.23 0.00 0.00 178.31 176.53 2wwq n TYR 57 N -5.29 0.03 0.00 0.41 4.02 -1.01 -3.99 117.16 111.33 2wwq n TYR 57 Ca -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 57.90 57.85 2wwq n TYR 57 Cb 0.20 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.52 2wwq n TYR 57 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 176.86 176.28 2wwq n SER 58 N -0.64 1.98 -4.57 7.72 7.64 -1.06 -4.99 113.62 119.70 2wwq n SER 58 Ca 0.13 0.00 -0.26 0.00 1.01 0.00 0.00 58.87 59.74 2wwq n SER 58 Cb 0.08 0.00 -0.10 0.00 -1.01 0.00 0.00 64.21 63.18 2wwq n SER 58 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 2wwq s GLU 59 N -1.57 1.88 0.31 1.43 2.02 0.27 -5.05 118.70 117.99 2wwq s GLU 59 Ca 0.00 -1.97 -0.29 0.00 0.02 0.00 0.00 54.97 52.73 2wwq s GLU 59 Cb 0.00 -1.71 -0.11 0.00 0.10 0.00 0.00 34.13 32.41 2wwq s GLU 59 CO 0.00 0.09 1.47 0.08 0.02 0.00 0.00 175.26 176.91 2wwq s VAL 60 N -2.63 2.37 0.17 2.63 1.01 -1.26 -4.30 120.40 118.39 2wwq s VAL 60 Ca 0.33 0.34 0.04 0.00 0.00 0.00 0.00 61.98 62.69 2wwq s VAL 60 Cb 0.04 -3.22 -0.04 0.00 0.00 0.00 0.00 36.38 33.17 2wwq s VAL 60 CO 0.17 0.07 0.21 -0.76 0.00 0.00 0.00 175.10 174.78 2wwq s LEU 61 N -1.08 4.03 -0.26 3.92 1.43 -0.63 -4.16 118.68 121.93 2wwq s LEU 61 Ca 0.57 -0.01 -0.04 0.00 -1.03 0.00 0.00 54.13 53.62 2wwq s LEU 61 Cb -0.44 -2.62 0.09 0.00 0.03 0.00 0.00 46.19 43.25 2wwq s LEU 61 CO 0.51 0.05 0.11 -0.89 0.23 0.00 0.00 176.35 176.36 2wwq s THR 62 N -1.78 0.13 -0.45 5.49 2.01 -1.13 -1.61 115.64 118.31 2wwq s THR 62 Ca 0.33 -0.72 -0.22 0.00 0.31 0.00 0.00 61.69 61.39 2wwq s THR 62 Cb -0.10 -1.01 0.03 0.00 0.01 0.00 0.00 72.50 71.42 2wwq s THR 62 CO 0.26 -0.58 0.72 -0.63 -0.69 0.00 0.00 174.62 173.69 2wwq s ILE 63 N 2.01 4.73 -0.58 1.82 1.01 -0.72 -2.39 121.20 127.09 2wwq s ILE 63 Ca 0.07 0.21 -0.28 0.00 0.00 0.00 0.00 60.65 60.65 2wwq s ILE 63 Cb -0.16 -4.28 0.02 0.00 0.01 0.00 0.00 42.46 38.05 2wwq s ILE 63 CO -0.27 -0.69 1.27 -0.69 0.00 0.00 0.00 174.94 174.56 2wwq s VAL 64 N 3.07 3.93 -0.16 2.92 1.01 -0.04 -1.58 120.40 129.55 2wwq s VAL 64 Ca 0.26 0.81 0.02 0.00 0.00 0.00 0.00 61.98 63.06 2wwq s VAL 64 Cb -0.13 -4.63 0.01 0.00 0.00 0.00 0.00 36.38 31.62 2wwq s VAL 64 CO 0.20 -1.30 -0.20 -0.69 0.00 0.00 0.00 175.10 173.11 2wwq s VAL 65 N 5.35 2.16 0.00 2.92 1.01 -0.37 -2.54 120.40 128.92 2wwq s VAL 65 Ca 0.46 -0.93 0.00 0.00 0.00 0.00 0.00 61.98 61.51 2wwq s VAL 65 Cb -0.09 -1.88 0.00 0.00 0.00 0.00 0.00 36.38 34.41 2wwq s VAL 65 CO 0.25 0.54 0.00 0.47 0.00 0.00 0.00 175.10 176.36 2wwq n ASP 66 N 4.28 0.00 0.00 3.32 9.92 -1.25 -1.56 116.55 131.26 2wwq n ASP 66 Ca -0.20 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.06 2wwq n ASP 66 Cb 0.51 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.99 2wwq n ASP 66 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 2wwq n GLY 67 N -0.30 2.88 3.86 0.44 0.00 -1.26 -4.99 105.19 105.81 2wwq n GLY 67 Ca 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.76 2wwq n GLY 67 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2wwq s LYS 68 N -0.36 2.27 0.06 1.61 0.00 -0.60 -5.15 119.74 117.58 2wwq s LYS 68 Ca 0.00 -1.98 0.04 0.00 0.00 0.00 0.00 55.97 54.03 2wwq s LYS 68 Cb 0.00 -2.05 -0.03 0.00 0.00 0.00 0.00 37.83 35.76 2wwq s LYS 68 CO 0.00 -0.46 -0.12 -1.83 0.00 0.00 0.00 175.35 172.95 2wwq s GLU 69 N -4.15 0.71 -0.04 1.78 4.04 -1.26 -1.24 118.70 118.53 2wwq s GLU 69 Ca 0.34 -0.85 0.01 0.00 0.04 0.00 0.00 54.97 54.50 2wwq s GLU 69 Cb -0.01 -0.62 0.02 0.00 0.02 0.00 0.00 34.13 33.54 2wwq s GLU 69 CO 0.20 0.13 -0.02 0.42 -1.84 0.00 0.00 175.26 174.16 2wwq s ILE 70 N -1.26 0.35 -0.32 1.83 -1.09 -0.61 -4.96 121.20 115.14 2wwq s ILE 70 Ca -0.05 -0.01 -0.22 0.00 -2.23 0.00 0.00 60.65 58.15 2wwq s ILE 70 Cb -0.10 -0.42 -0.00 0.00 -1.58 0.00 0.00 42.46 40.36 2wwq s ILE 70 CO 0.01 0.19 0.71 -0.54 -1.23 0.00 0.00 174.94 174.08 2wwq s LYS 71 N 1.03 3.89 0.36 2.79 1.02 -1.26 -1.75 119.74 125.81 2wwq s LYS 71 Ca -0.10 0.38 0.02 0.00 0.02 0.00 0.00 55.97 56.30 2wwq s LYS 71 Cb -0.14 -3.74 -0.01 0.00 -0.52 0.00 0.00 37.83 33.42 2wwq s LYS 71 CO -0.01 -0.66 0.08 1.33 -0.92 0.00 0.00 175.35 175.17 2wwq n VAL 72 N 5.51 0.00 -4.63 3.17 0.24 -0.63 -3.74 118.33 118.24 2wwq n VAL 72 Ca 0.01 -1.95 -0.24 0.00 -2.04 0.00 0.00 64.34 60.12 2wwq n VAL 72 Cb 0.48 0.60 -0.14 0.00 -1.47 0.00 0.00 33.84 33.31 2wwq n VAL 72 CO 0.00 0.00 0.00 -0.54 -2.14 0.00 0.00 176.83 174.15 2wwq s LYS 73 N -3.35 1.31 -0.40 7.34 -0.14 0.49 -1.60 119.74 123.40 2wwq s LYS 73 Ca 0.12 -0.83 -0.29 0.00 -1.36 0.00 0.00 55.97 53.60 2wwq s LYS 73 Cb 0.01 -1.36 0.02 0.00 -1.68 0.00 0.00 37.83 34.81 2wwq s LYS 73 CO 0.08 0.35 1.10 0.00 -0.76 0.00 0.00 175.35 176.13 2wwq s ALA 74 N -0.72 3.33 0.00 5.17 0.00 -1.26 -0.44 121.76 127.84 2wwq s ALA 74 Ca 0.06 -0.27 0.00 0.00 0.00 0.00 0.00 51.96 51.75 2wwq s ALA 74 Cb -0.08 -3.78 0.00 0.00 0.00 0.00 0.00 23.12 19.26 2wwq s ALA 74 CO 0.01 -1.86 0.00 1.04 0.00 0.00 0.00 175.76 174.95 2wwq n GLN 75 N 7.34 0.00 -3.70 0.00 3.00 -0.71 -4.84 117.38 118.47 2wwq n GLN 75 Ca 0.12 0.00 -0.22 0.00 -0.01 0.00 0.00 57.00 56.89 2wwq n GLN 75 Cb 0.48 -0.12 -0.01 0.00 0.00 0.00 0.00 30.24 30.59 2wwq n GLN 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.06 176.55 2wwq s ASP 76 N -1.00 6.24 -0.23 1.08 -0.00 -1.17 -4.94 116.67 116.66 2wwq s ASP 76 Ca 0.00 0.14 -0.03 0.00 -0.00 0.00 0.00 52.55 52.66 2wwq s ASP 76 Cb 0.00 -1.80 0.12 0.00 -0.00 0.00 0.00 42.92 41.24 2wwq s ASP 76 CO 0.00 -0.21 0.35 0.54 -0.00 0.00 0.00 175.17 175.85 2wwq s VAL 77 N -2.12 -0.56 -0.71 -1.27 0.11 -1.26 -1.36 120.40 113.24 2wwq s VAL 77 Ca 0.38 -0.03 -0.13 0.00 -2.93 0.00 0.00 61.98 59.27 2wwq s VAL 77 Cb -0.09 -0.76 0.18 0.00 -1.53 0.00 0.00 36.38 34.18 2wwq s VAL 77 CO 0.32 -0.10 0.63 -1.10 -3.33 0.00 0.00 175.10 171.51 2wwq s GLN 78 N 2.51 3.24 0.70 1.54 1.11 -1.17 -5.01 119.66 122.58 2wwq s GLN 78 Ca 0.10 -2.26 -0.08 0.00 0.01 0.00 0.00 55.36 53.13 2wwq s GLN 78 Cb -0.15 -4.27 0.04 0.00 -1.01 0.00 0.00 33.01 27.63 2wwq s GLN 78 CO -0.15 -1.27 1.03 -0.98 0.01 0.00 0.00 175.29 173.93 2wwq s ARG 79 N 0.53 2.45 0.43 2.91 1.70 -1.26 -1.94 118.95 123.78 2wwq s ARG 79 Ca 0.14 0.01 -0.24 0.00 -0.47 0.00 0.00 55.73 55.16 2wwq s ARG 79 Cb -0.17 -2.13 -0.11 0.00 -0.57 0.00 0.00 34.95 31.98 2wwq s ARG 79 CO -0.05 -1.13 0.93 1.58 -1.08 0.00 0.00 175.30 175.55 2wwq n HIS 80 N -2.93 0.90 0.23 5.89 -0.00 -1.17 -4.70 115.22 113.44 2wwq n HIS 80 Ca 0.07 0.56 0.14 0.00 -0.00 0.00 0.00 57.72 58.50 2wwq n HIS 80 Cb 0.59 -2.19 0.76 0.00 -0.00 0.00 0.00 29.99 29.16 2wwq n HIS 80 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 2wwq h PRO 81 N 1.37 0.00 0.00 1.57 0.13 -1.97 -3.34 132.00 129.76 2wwq h PRO 81 Ca -0.44 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.69 2wwq h PRO 81 Cb 1.35 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.48 2wwq h PRO 81 CO 0.56 0.00 0.00 2.48 -0.23 0.00 0.00 178.00 180.81 2wwq n TYR 82 N -2.53 0.00 -4.39 1.56 0.18 -1.26 -5.14 117.16 105.58 2wwq n TYR 82 Ca -0.02 0.00 -0.28 0.00 1.88 0.00 0.00 57.90 59.48 2wwq n TYR 82 Cb 0.13 0.09 -0.13 0.00 -0.38 0.00 0.00 39.34 39.05 2wwq n TYR 82 CO 0.00 0.00 0.00 0.15 -2.08 0.00 0.00 176.86 174.93 2wwq s LYS 83 N 0.00 1.35 0.00 -3.48 1.02 -1.26 -5.02 119.74 112.36 2wwq s LYS 83 Ca 0.00 -1.29 0.11 0.00 0.02 0.00 0.00 55.97 54.80 2wwq s LYS 83 Cb 0.00 -1.78 0.54 0.00 -0.52 0.00 0.00 37.83 36.07 2wwq s LYS 83 CO 0.00 0.42 1.23 -0.35 -0.92 0.00 0.00 175.35 175.73 2wwq n PRO 84 N 0.99 0.16 -0.63 -1.68 -0.04 -1.26 -4.47 135.00 128.07 2wwq n PRO 84 Ca -0.18 0.18 -0.31 0.00 -0.04 0.00 0.00 63.50 63.15 2wwq n PRO 84 Cb 0.53 -1.50 0.19 0.00 -0.04 0.00 0.00 33.50 32.68 2wwq n PRO 84 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 2wwq n LYS 85 N -1.27 -1.07 -3.74 0.54 4.76 -1.26 -4.99 118.16 111.13 2wwq n LYS 85 Ca 0.05 -0.26 -0.22 0.00 -2.87 0.00 0.00 58.31 55.01 2wwq n LYS 85 Cb 0.08 -2.21 -0.04 0.00 -1.84 0.00 0.00 35.03 31.02 2wwq n LYS 85 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 2wwq s LEU 86 N -5.73 3.33 0.00 -0.35 1.43 -1.26 -3.04 118.68 113.06 2wwq s LEU 86 Ca 0.65 -0.81 0.00 0.00 -1.03 0.00 0.00 54.13 52.94 2wwq s LEU 86 Cb -0.23 -1.90 0.00 0.00 0.03 0.00 0.00 46.19 44.09 2wwq s LEU 86 CO 0.62 -0.59 0.00 0.00 0.23 0.00 0.00 176.35 176.61 2wwq n GLN 87 N -1.44 3.86 -3.61 1.70 6.02 -1.21 -4.39 117.38 118.31 2wwq n GLN 87 Ca 0.02 0.00 -0.05 0.00 -0.01 0.00 0.00 57.00 56.96 2wwq n GLN 87 Cb 0.62 -0.51 -0.04 0.00 1.02 0.00 0.00 30.24 31.34 2wwq n GLN 87 CO 0.00 0.00 0.00 -1.58 -1.01 0.00 0.00 177.06 174.47 2wwq s HIS 88 N -0.44 -0.16 -0.18 1.08 5.04 -0.82 -4.14 115.29 115.67 2wwq s HIS 88 Ca 0.00 0.23 -0.12 0.00 -1.54 0.00 0.00 55.06 53.63 2wwq s HIS 88 Cb 0.00 0.49 0.06 0.00 0.04 0.00 0.00 32.58 33.17 2wwq s HIS 88 CO 0.00 -0.18 0.45 0.42 -2.34 0.00 0.00 174.74 173.10 2wwq s ILE 89 N -1.47 -0.02 -0.05 0.89 1.01 -1.26 -3.02 121.20 117.28 2wwq s ILE 89 Ca 0.06 0.06 -0.14 0.00 0.00 0.00 0.00 60.65 60.63 2wwq s ILE 89 Cb -0.01 -0.66 -0.05 0.00 0.01 0.00 0.00 42.46 41.75 2wwq s ILE 89 CO -0.04 0.02 0.36 -1.81 0.00 0.00 0.00 174.94 173.47 2wwq s ASP 90 N 1.11 6.68 -0.07 3.58 1.01 -0.46 -3.94 116.67 124.58 2wwq s ASP 90 Ca -0.07 0.81 0.03 0.00 0.71 0.00 0.00 52.55 54.02 2wwq s ASP 90 Cb -0.07 -2.22 0.01 0.00 1.01 0.00 0.00 42.92 41.66 2wwq s ASP 90 CO -0.10 0.27 -0.15 -0.36 0.21 0.00 0.00 175.17 175.04 2wwq s PHE 91 N -0.65 1.67 -0.16 4.23 0.40 -1.04 -1.73 117.98 120.69 2wwq s PHE 91 Ca 0.22 -0.62 -0.00 0.00 -0.60 0.00 0.00 56.93 55.92 2wwq s PHE 91 Cb -0.15 -1.19 -0.00 0.00 0.51 0.00 0.00 43.02 42.19 2wwq s PHE 91 CO 0.10 -0.29 -0.13 0.08 0.70 0.00 0.00 175.22 175.68 2wwq s VAL 92 N 0.55 2.80 -0.69 -0.44 1.01 0.42 -1.70 120.40 122.35 2wwq s VAL 92 Ca -0.14 -0.72 -0.28 0.00 0.00 0.00 0.00 61.98 60.84 2wwq s VAL 92 Cb -0.16 -2.20 -0.13 0.00 0.00 0.00 0.00 36.38 33.89 2wwq s VAL 92 CO 0.05 0.50 2.52 -1.14 0.00 0.00 0.00 175.10 177.03 2wwq n ARG 93 N 4.12 0.64 0.00 2.72 0.63 -0.85 -0.38 116.66 123.54 2wwq n ARG 93 Ca -0.19 -0.02 0.00 0.00 -0.92 0.00 0.00 57.85 56.72 2wwq n ARG 93 Cb 0.52 -2.72 0.00 0.00 0.45 0.00 0.00 32.46 30.71 2wwq n ARG 93 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12