#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1naq s THR 9 N 0.00 4.54 0.57 -0.44 2.01 -1.26 -5.04 115.64 116.02 1naq s THR 9 Ca 0.00 1.22 -0.20 0.00 0.31 0.00 0.00 61.69 63.01 1naq s THR 9 Cb 0.00 -3.63 -0.05 0.00 0.01 0.00 0.00 72.50 68.83 1naq s THR 9 CO 0.00 -0.21 1.22 0.00 -0.69 0.00 0.00 174.62 174.95 1naq n ALA 10 N -0.38 1.05 -2.18 7.40 0.00 -1.26 -4.86 120.51 120.28 1naq n ALA 10 Ca 0.05 0.08 -0.20 0.00 0.00 0.00 0.00 53.44 53.37 1naq n ALA 10 Cb 0.53 -2.27 -0.02 0.00 0.00 0.00 0.00 19.45 17.69 1naq n ALA 10 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1naq s SER 11 N -1.06 5.21 0.02 0.00 1.04 -1.26 -0.65 113.70 117.00 1naq s SER 11 Ca 0.74 -0.66 -0.21 0.00 0.48 0.00 0.00 55.95 56.30 1naq s SER 11 Cb -0.42 -0.60 0.05 0.00 0.10 0.00 0.00 66.02 65.14 1naq s SER 11 CO 0.48 -0.67 0.48 0.54 0.98 0.00 0.00 173.24 175.04 1naq s VAL 12 N -2.44 0.04 -0.13 5.02 0.11 -0.43 -4.24 120.40 118.32 1naq s VAL 12 Ca 0.50 -0.31 0.01 0.00 -2.93 0.00 0.00 61.98 59.24 1naq s VAL 12 Cb -0.05 -0.92 -0.01 0.00 -1.53 0.00 0.00 36.38 33.88 1naq s VAL 12 CO 0.29 -0.17 -0.16 -0.69 -3.33 0.00 0.00 175.10 171.04 1naq s VAL 13 N -2.10 2.75 -0.18 2.04 1.01 -1.05 -2.38 120.40 120.48 1naq s VAL 13 Ca -0.07 -0.76 -0.01 0.00 0.00 0.00 0.00 61.98 61.13 1naq s VAL 13 Cb -0.01 -2.14 -0.00 0.00 0.00 0.00 0.00 36.38 34.23 1naq s VAL 13 CO 0.01 0.53 -0.13 -0.69 0.00 0.00 0.00 175.10 174.82 1naq s VAL 14 N 0.48 2.79 0.06 2.92 1.01 0.15 -1.08 120.40 126.73 1naq s VAL 14 Ca -0.11 -0.71 -0.18 0.00 0.00 0.00 0.00 61.98 60.98 1naq s VAL 14 Cb -0.16 -2.21 -0.06 0.00 0.00 0.00 0.00 36.38 33.94 1naq s VAL 14 CO 0.05 0.49 0.54 -0.76 0.00 0.00 0.00 175.10 175.42 1naq s LEU 15 N 1.09 4.52 0.18 3.92 1.43 0.44 -0.52 118.68 129.74 1naq s LEU 15 Ca 0.00 1.20 -0.11 0.00 -1.03 0.00 0.00 54.13 54.19 1naq s LEU 15 Cb -0.14 -2.84 0.00 0.00 0.03 0.00 0.00 46.19 43.24 1naq s LEU 15 CO -0.03 0.28 0.37 0.00 0.23 0.00 0.00 176.35 177.20 1naq s THR 17 N -3.95 3.05 0.06 0.00 2.01 -1.26 0.03 115.64 115.59 1naq s THR 17 Ca 0.16 -0.74 0.04 0.00 0.31 0.00 0.00 61.69 61.46 1naq s THR 17 Cb 0.02 -2.20 -0.03 0.00 0.01 0.00 0.00 72.50 70.30 1naq s THR 17 CO 0.01 0.59 -0.11 0.00 -0.69 0.00 0.00 174.62 174.41 1naq s ALA 18 N -0.74 0.91 0.04 7.40 0.00 -0.62 -4.71 121.76 124.05 1naq s ALA 18 Ca 0.12 -0.93 0.28 0.00 0.00 0.00 0.00 51.96 51.42 1naq s ALA 18 Cb -0.11 -0.02 1.00 0.00 0.00 0.00 0.00 23.12 24.00 1naq s ALA 18 CO 0.01 0.05 1.85 -1.00 0.00 0.00 0.00 175.76 176.67 1naq h PRO 19 N 4.26 0.00 -2.71 0.00 0.13 -1.88 -0.19 132.00 131.60 1naq h PRO 19 Ca -0.38 0.00 0.10 0.00 -0.87 0.00 0.00 66.00 64.85 1naq h PRO 19 Cb 1.20 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.28 1naq h PRO 19 CO 0.42 0.11 0.39 0.16 -0.23 0.00 0.00 178.00 178.86 1naq s ASP 20 N -6.00 -0.11 0.16 1.44 -4.77 -1.26 -4.57 116.67 101.56 1naq s ASP 20 Ca 0.02 -0.70 -0.02 0.00 -3.30 0.00 0.00 52.55 48.55 1naq s ASP 20 Cb 0.09 0.64 -0.00 0.00 -1.09 0.00 0.00 42.92 42.56 1naq s ASP 20 CO 0.61 -1.23 1.38 -0.33 0.70 0.00 0.00 175.17 176.29 1naq h GLU 21 N 2.00 0.36 -0.50 2.11 5.08 -1.97 -2.10 114.58 119.57 1naq h GLU 21 Ca -0.26 -0.34 -0.05 0.00 -1.00 0.00 0.00 59.36 57.71 1naq h GLU 21 Cb 1.24 0.09 -0.02 0.00 0.50 0.00 0.00 28.75 30.55 1naq h GLU 21 CO 0.31 1.01 0.12 0.00 -1.00 0.00 0.00 179.01 179.45 1naq h ALA 22 N 0.88 0.66 -0.07 3.43 0.00 -1.98 0.26 119.26 122.43 1naq h ALA 22 Ca -0.05 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.64 1naq h ALA 22 Cb 1.43 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 19.03 1naq h ALA 22 CO 0.14 0.35 -0.01 1.15 0.00 0.00 0.00 179.25 180.88 1naq h THR 23 N 0.69 1.27 -0.95 0.00 2.02 -1.97 -1.03 112.91 112.93 1naq h THR 23 Ca 0.16 -0.84 0.11 0.00 0.77 0.00 0.00 66.41 66.60 1naq h THR 23 Cb 0.33 1.69 -0.07 0.00 -1.74 0.00 0.00 68.15 68.35 1naq h THR 23 CO 0.00 0.23 0.61 0.00 0.37 0.00 0.00 175.52 176.73 1naq h ALA 24 N 0.70 1.58 -0.21 6.16 0.00 -1.27 -1.43 119.26 124.79 1naq h ALA 24 Ca 0.02 0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.83 1naq h ALA 24 Cb 0.37 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 1naq h ALA 24 CO 0.00 0.21 -0.29 0.37 0.00 0.00 0.00 179.25 179.55 1naq h GLN 25 N 0.95 0.56 -0.66 0.00 4.15 -0.32 -1.62 115.11 118.17 1naq h GLN 25 Ca 0.45 -0.33 -0.02 0.00 0.77 0.00 0.00 58.65 59.53 1naq h GLN 25 Cb 0.44 0.03 -0.03 0.00 0.21 0.00 0.00 27.48 28.13 1naq h GLN 25 CO -0.22 0.93 0.34 0.22 -1.93 0.00 0.00 178.83 178.17 1naq h ASP 26 N 0.24 0.84 -0.18 -0.69 3.58 -0.95 -1.02 116.42 118.24 1naq h ASP 26 Ca 0.02 -0.11 -0.01 0.00 0.42 0.00 0.00 57.03 57.35 1naq h ASP 26 Cb 0.86 -0.22 -0.01 0.00 1.72 0.00 0.00 39.33 41.69 1naq h ASP 26 CO 0.07 0.72 0.05 -0.07 -2.88 0.00 0.00 179.24 177.13 1naq h LEU 27 N 0.91 0.26 -0.30 2.28 3.38 -1.30 -1.92 115.31 118.61 1naq h LEU 27 Ca 0.23 -0.21 0.05 0.00 0.09 0.00 0.00 57.88 58.04 1naq h LEU 27 Cb 0.08 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 40.71 1naq h LEU 27 CO -0.03 0.40 -0.01 0.00 0.09 0.00 0.00 178.44 178.89 1naq h ALA 28 N 0.87 0.26 -0.51 1.53 0.00 -1.11 -2.09 119.26 118.20 1naq h ALA 28 Ca 0.06 0.09 -0.06 0.00 0.00 0.00 0.00 54.91 54.99 1naq h ALA 28 Cb 0.24 0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 1naq h ALA 28 CO -0.00 -0.42 0.07 0.00 0.00 0.00 0.00 179.25 178.90 1naq h ALA 29 N 1.27 1.16 -0.30 0.00 0.00 -1.06 0.12 119.26 120.45 1naq h ALA 29 Ca 0.15 -0.23 -0.07 0.00 0.00 0.00 0.00 54.91 54.75 1naq h ALA 29 Cb 0.20 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1naq h ALA 29 CO -0.25 0.56 -0.10 0.87 0.00 0.00 0.00 179.25 180.33 1naq h LYS 30 N 0.78 0.59 -0.01 0.00 1.57 -1.13 0.17 116.57 118.55 1naq h LYS 30 Ca 0.16 -0.24 -0.15 0.00 -1.87 0.00 0.00 60.65 58.56 1naq h LYS 30 Cb 0.37 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.63 1naq h LYS 30 CO 0.01 0.80 -0.69 -0.39 -0.57 0.00 0.00 179.45 178.60 1naq h VAL 31 N 0.35 1.49 -0.26 0.50 -1.51 -1.17 -1.34 116.25 114.31 1naq h VAL 31 Ca 0.07 -2.34 -0.20 0.00 -1.23 0.00 0.00 66.70 63.00 1naq h VAL 31 Cb 0.59 2.26 0.00 0.00 -2.13 0.00 0.00 31.29 32.02 1naq h VAL 31 CO 0.03 0.67 -0.61 -0.07 -1.23 0.00 0.00 177.57 176.37 1naq h LEU 32 N 0.02 0.97 -0.23 4.19 -0.00 -0.85 0.35 115.31 119.76 1naq h LEU 32 Ca -0.01 -0.55 0.02 0.00 -0.00 0.00 0.00 57.88 57.34 1naq h LEU 32 Cb 1.23 -0.28 -0.02 0.00 -0.00 0.00 0.00 40.66 41.59 1naq h LEU 32 CO 0.09 1.35 0.11 0.00 -0.00 0.00 0.00 178.44 179.99 1naq h ALA 33 N 0.66 0.27 0.00 1.53 0.00 -0.39 -1.55 119.26 119.78 1naq h ALA 33 Ca -0.00 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1naq h ALA 33 Cb 1.22 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.98 1naq h ALA 33 CO 0.13 -0.30 0.00 0.39 0.00 0.00 0.00 179.25 179.48 1naq n GLU 34 N -4.99 0.74 -3.79 0.00 1.02 -0.53 -4.89 120.64 108.20 1naq n GLU 34 Ca -0.02 0.00 -0.26 0.00 -0.02 0.00 0.00 57.16 56.86 1naq n GLU 34 Cb 0.06 -1.31 0.04 0.00 -0.02 0.00 0.00 31.44 30.21 1naq n GLU 34 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1naq n LYS 35 N -0.81 -5.73 0.01 3.49 5.02 -0.59 -4.88 118.16 114.67 1naq n LYS 35 Ca 0.11 0.65 0.11 0.00 -2.02 0.00 0.00 58.31 57.15 1naq n LYS 35 Cb 0.05 -5.47 -0.12 0.00 -0.02 0.00 0.00 35.03 29.47 1naq n LYS 35 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 1naq n LEU 36 N -4.59 0.35 -3.98 -0.35 4.77 0.08 -4.67 117.00 108.62 1naq n LEU 36 Ca -0.08 -0.08 -0.09 0.00 -0.03 0.00 0.00 56.01 55.73 1naq n LEU 36 Cb 0.58 -0.02 -0.10 0.00 -2.33 0.00 0.00 43.42 41.55 1naq n LEU 36 CO 0.71 0.04 -0.29 0.00 -1.33 0.00 0.00 177.39 176.53 1naq s ALA 37 N -3.36 0.10 -0.11 -1.18 0.00 -1.19 -4.65 121.76 111.38 1naq s ALA 37 Ca -0.03 -0.68 0.06 0.00 0.00 0.00 0.00 51.96 51.31 1naq s ALA 37 Cb 0.14 0.21 -0.24 0.00 0.00 0.00 0.00 23.12 23.23 1naq s ALA 37 CO 0.88 -0.27 0.41 0.00 0.00 0.00 0.00 175.76 176.78 1naq n ALA 38 N 0.97 1.28 -3.11 0.00 0.00 -0.21 -4.44 120.51 115.00 1naq n ALA 38 Ca -0.20 -0.81 -0.12 0.00 0.00 0.00 0.00 53.44 52.31 1naq n ALA 38 Cb 0.58 -0.64 -0.09 0.00 0.00 0.00 0.00 19.45 19.30 1naq n ALA 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1naq s ALA 40 N -1.71 1.14 -0.17 0.00 0.00 -1.26 -1.77 121.76 117.99 1naq s ALA 40 Ca -0.11 -0.40 -0.04 0.00 0.00 0.00 0.00 51.96 51.41 1naq s ALA 40 Cb -0.05 -0.75 -0.03 0.00 0.00 0.00 0.00 23.12 22.30 1naq s ALA 40 CO 0.01 -0.25 -0.02 0.99 0.00 0.00 0.00 175.76 176.49 1naq s THR 41 N 1.42 3.98 -0.14 0.00 2.01 -0.21 -4.97 115.64 117.73 1naq s THR 41 Ca -0.01 -0.32 -0.02 0.00 0.31 0.00 0.00 61.69 61.65 1naq s THR 41 Cb -0.13 -2.76 -0.02 0.00 0.01 0.00 0.00 72.50 69.60 1naq s THR 41 CO -0.04 0.48 -0.08 -0.76 -0.69 0.00 0.00 174.62 173.52 1naq s LEU 42 N 0.49 2.99 -0.39 4.42 1.43 -1.26 -0.08 118.68 126.27 1naq s LEU 42 Ca -0.02 -0.22 0.02 0.00 -1.03 0.00 0.00 54.13 52.88 1naq s LEU 42 Cb -0.14 -1.70 0.11 0.00 0.03 0.00 0.00 46.19 44.49 1naq s LEU 42 CO 0.02 0.17 0.13 -0.63 0.23 0.00 0.00 176.35 176.28 1naq s ILE 43 N 0.31 2.60 0.79 -0.59 1.01 -0.04 -4.98 121.20 120.30 1naq s ILE 43 Ca -0.07 -2.44 -0.12 0.00 0.00 0.00 0.00 60.65 58.02 1naq s ILE 43 Cb -0.15 -2.86 0.07 0.00 0.01 0.00 0.00 42.46 39.53 1naq s ILE 43 CO 0.04 -0.66 1.16 -2.16 0.00 0.00 0.00 174.94 173.33 1naq s PRO 44 N 0.75 2.14 0.00 2.79 0.04 -1.26 -1.26 135.00 138.20 1naq s PRO 44 Ca 0.11 0.19 0.00 0.00 0.04 0.00 0.00 61.00 61.34 1naq s PRO 44 Cb -0.21 -1.96 0.00 0.00 0.04 0.00 0.00 34.50 32.37 1naq s PRO 44 CO -0.06 -1.49 0.00 0.41 0.04 0.00 0.00 177.00 175.90 1naq n GLY 45 N -3.23 0.42 3.96 0.56 0.00 -1.21 -4.91 105.19 100.78 1naq n GLY 45 Ca 0.08 -0.96 -0.22 0.00 0.00 0.00 0.00 46.02 44.91 1naq n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1naq s ALA 46 N -2.00 3.82 -0.07 4.61 0.00 -0.94 -4.96 121.76 122.21 1naq s ALA 46 Ca 0.00 -1.11 0.05 0.00 0.00 0.00 0.00 51.96 50.91 1naq s ALA 46 Cb 0.00 -2.08 -0.01 0.00 0.00 0.00 0.00 23.12 21.03 1naq s ALA 46 CO 0.00 -0.32 -0.24 0.99 0.00 0.00 0.00 175.76 176.19 1naq s THR 47 N -2.50 2.15 -0.20 0.00 2.01 -1.26 -1.59 115.64 114.25 1naq s THR 47 Ca 0.48 -1.02 -0.07 0.00 0.31 0.00 0.00 61.69 61.38 1naq s THR 47 Cb -0.10 -1.80 -0.04 0.00 0.01 0.00 0.00 72.50 70.58 1naq s THR 47 CO 0.37 0.57 0.06 -0.55 -0.69 0.00 0.00 174.62 174.37 1naq s SER 48 N -0.06 5.45 -0.11 3.53 0.15 0.67 -4.92 113.70 118.41 1naq s SER 48 Ca -0.07 -0.00 0.01 0.00 0.70 0.00 0.00 55.95 56.59 1naq s SER 48 Cb -0.15 -1.94 -0.02 0.00 -1.71 0.00 0.00 66.02 62.21 1naq s SER 48 CO 0.05 0.12 -0.13 -0.76 1.20 0.00 0.00 173.24 173.72 1naq s LEU 49 N 0.67 2.74 0.16 3.45 1.02 -1.26 -1.15 118.68 124.31 1naq s LEU 49 Ca 0.03 -0.29 -0.24 0.00 0.02 0.00 0.00 54.13 53.65 1naq s LEU 49 Cb -0.13 -1.60 0.06 0.00 0.02 0.00 0.00 46.19 44.53 1naq s LEU 49 CO 0.02 0.21 0.77 -0.72 0.02 0.00 0.00 176.35 176.64 1naq s TYR 50 N 0.11 -0.32 0.04 0.29 -0.85 -1.06 -5.02 117.35 110.55 1naq s TYR 50 Ca -0.06 0.03 -0.09 0.00 -0.52 0.00 0.00 57.07 56.42 1naq s TYR 50 Cb -0.15 0.62 -0.05 0.00 0.38 0.00 0.00 41.96 42.75 1naq s TYR 50 CO 0.05 -0.90 0.36 0.71 -1.52 0.00 0.00 175.55 174.25 1naq s TYR 51 N -3.58 3.60 -0.13 -3.49 1.51 -1.26 -0.04 117.35 113.96 1naq s TYR 51 Ca 0.07 0.75 -0.04 0.00 -1.01 0.00 0.00 57.07 56.84 1naq s TYR 51 Cb -0.03 -2.12 0.06 0.00 -0.11 0.00 0.00 41.96 39.76 1naq s TYR 51 CO -0.03 0.57 0.13 -0.46 -1.11 0.00 0.00 175.55 174.65 1naq s TRP 52 N -1.32 -0.04 -1.25 2.71 -0.11 -0.58 -4.88 118.94 113.48 1naq s TRP 52 Ca 0.30 0.18 -0.24 0.00 1.22 0.00 0.00 56.10 57.56 1naq s TRP 52 Cb -0.14 -0.45 0.02 0.00 -1.50 0.00 0.00 33.47 31.40 1naq s TRP 52 CO 0.17 -0.40 0.62 0.39 -4.62 0.00 0.00 176.95 173.11 1naq n GLU 53 N 5.31 -0.86 -0.71 5.86 4.71 -1.26 -2.38 120.64 131.31 1naq n GLU 53 Ca -0.05 0.21 0.00 0.00 -0.01 0.00 0.00 57.16 57.31 1naq n GLU 53 Cb 0.50 -3.26 0.00 0.00 -1.01 0.00 0.00 31.44 27.66 1naq n GLU 53 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1naq n GLY 54 N -2.02 1.43 3.23 0.62 0.00 -1.26 -5.01 105.19 102.19 1naq n GLY 54 Ca -0.15 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.58 1naq n GLY 54 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1naq s LYS 55 N -0.06 2.29 -0.16 1.61 3.01 -1.00 -5.08 119.74 120.35 1naq s LYS 55 Ca 0.00 -0.82 -0.29 0.00 -1.01 0.00 0.00 55.97 53.85 1naq s LYS 55 Cb 0.00 -1.97 -0.05 0.00 -1.01 0.00 0.00 37.83 34.80 1naq s LYS 55 CO 0.00 0.36 1.82 -1.17 0.51 0.00 0.00 175.35 176.87 1naq s LEU 56 N -0.15 3.94 0.08 3.17 2.96 -1.26 -1.53 118.68 125.89 1naq s LEU 56 Ca -0.02 1.94 0.02 0.00 -0.22 0.00 0.00 54.13 55.85 1naq s LEU 56 Cb -0.13 -3.53 -0.04 0.00 0.50 0.00 0.00 46.19 43.00 1naq s LEU 56 CO 0.03 -1.34 0.12 -1.61 -1.32 0.00 0.00 176.35 172.23 1naq s GLU 57 N 4.94 3.04 -0.02 1.98 0.41 0.94 -4.98 118.70 125.00 1naq s GLU 57 Ca 0.81 -0.63 0.00 0.00 -0.41 0.00 0.00 54.97 54.74 1naq s GLU 57 Cb -0.31 -2.81 0.03 0.00 -1.78 0.00 0.00 34.13 29.26 1naq s GLU 57 CO 0.33 0.57 0.02 -1.14 -0.49 0.00 0.00 175.26 174.55 1naq s GLN 58 N -2.47 0.08 0.06 1.61 0.74 -1.26 -2.56 119.66 115.86 1naq s GLN 58 Ca 0.31 0.14 -0.23 0.00 0.05 0.00 0.00 55.36 55.62 1naq s GLN 58 Cb -0.12 -0.31 0.06 0.00 1.10 0.00 0.00 33.01 33.74 1naq s GLN 58 CO 0.24 -0.14 0.55 -1.83 -0.55 0.00 0.00 175.29 173.56 1naq s GLU 59 N 0.97 1.09 0.48 1.67 -1.05 -0.30 -4.98 118.70 116.58 1naq s GLU 59 Ca -0.09 -0.24 -0.24 0.00 -0.15 0.00 0.00 54.97 54.26 1naq s GLU 59 Cb -0.12 0.50 -0.07 0.00 -0.44 0.00 0.00 34.13 34.00 1naq s GLU 59 CO -0.02 -0.41 1.39 -0.47 0.95 0.00 0.00 175.26 176.70 1naq s TYR 60 N -2.60 2.44 0.21 4.83 6.14 -1.26 -0.24 117.35 126.86 1naq s TYR 60 Ca -0.04 1.32 -0.10 0.00 0.64 0.00 0.00 57.07 58.89 1naq s TYR 60 Cb -0.01 -3.85 -0.01 0.00 0.42 0.00 0.00 41.96 38.52 1naq s TYR 60 CO -0.03 -2.82 0.35 -1.83 0.64 0.00 0.00 175.55 171.86 1naq s GLU 61 N -2.59 1.33 -0.13 4.97 -1.05 -0.62 -4.74 118.70 115.87 1naq s GLU 61 Ca 0.64 -1.27 0.02 0.00 -0.15 0.00 0.00 54.97 54.21 1naq s GLU 61 Cb -0.42 0.40 0.01 0.00 -0.44 0.00 0.00 34.13 33.69 1naq s GLU 61 CO 0.52 -0.51 -0.20 0.08 0.95 0.00 0.00 175.26 176.10 1naq s VAL 62 N -4.02 1.87 -0.31 1.83 1.01 -0.09 -2.23 120.40 118.48 1naq s VAL 62 Ca 0.23 -0.86 -0.21 0.00 0.00 0.00 0.00 61.98 61.14 1naq s VAL 62 Cb 0.02 -1.67 -0.01 0.00 0.00 0.00 0.00 36.38 34.72 1naq s VAL 62 CO 0.06 0.51 0.65 -1.58 0.00 0.00 0.00 175.10 174.74 1naq s GLN 63 N 0.90 3.90 0.02 2.72 2.00 -0.39 -1.58 119.66 127.22 1naq s GLN 63 Ca -0.06 0.33 -0.17 0.00 -2.00 0.00 0.00 55.36 53.46 1naq s GLN 63 Cb -0.15 -3.73 -0.06 0.00 0.80 0.00 0.00 33.01 29.87 1naq s GLN 63 CO -0.02 -0.59 0.47 -1.64 -0.50 0.00 0.00 175.29 173.00 1naq s MET 64 N 2.66 4.04 -0.24 1.67 -1.94 0.10 -0.86 119.30 124.74 1naq s MET 64 Ca 0.26 0.53 0.01 0.00 -1.71 0.00 0.00 55.69 54.78 1naq s MET 64 Cb -0.15 -3.24 0.06 0.00 2.01 0.00 0.00 34.83 33.51 1naq s MET 64 CO 0.12 0.64 -0.06 0.42 -0.01 0.00 0.00 175.02 176.13 1naq s ILE 65 N -0.97 1.63 -0.13 2.53 1.01 0.88 -2.28 121.20 123.87 1naq s ILE 65 Ca 0.26 -1.30 -0.04 0.00 0.00 0.00 0.00 60.65 59.57 1naq s ILE 65 Cb -0.18 -1.88 -0.03 0.00 0.01 0.00 0.00 42.46 40.38 1naq s ILE 65 CO 0.15 -0.10 0.02 -0.76 0.00 0.00 0.00 174.94 174.25 1naq s LEU 66 N 1.35 3.63 -0.19 2.97 1.02 0.32 -1.04 118.68 126.74 1naq s LEU 66 Ca -0.06 0.09 -0.01 0.00 0.02 0.00 0.00 54.13 54.16 1naq s LEU 66 Cb -0.19 -1.87 0.00 0.00 0.02 0.00 0.00 46.19 44.15 1naq s LEU 66 CO -0.06 0.28 -0.12 -0.54 0.02 0.00 0.00 176.35 175.93 1naq s LYS 67 N -0.27 3.23 0.00 1.70 1.02 -0.73 -0.68 119.74 124.01 1naq s LYS 67 Ca 0.07 -0.72 0.00 0.00 0.02 0.00 0.00 55.97 55.34 1naq s LYS 67 Cb -0.12 -2.78 0.00 0.00 -0.52 0.00 0.00 37.83 34.41 1naq s LYS 67 CO 0.02 -0.14 0.00 -2.37 -0.92 0.00 0.00 175.35 171.94 1naq n THR 68 N 4.53 0.00 -4.22 2.17 5.66 -1.00 -1.04 114.28 120.37 1naq n THR 68 Ca -0.19 0.00 -0.26 0.00 -3.05 0.00 0.00 64.05 60.55 1naq n THR 68 Cb 0.51 0.00 -0.08 0.00 -1.55 0.00 0.00 70.33 69.21 1naq n THR 68 CO 0.00 0.00 0.00 -0.89 -3.05 0.00 0.00 175.07 171.13 1naq s THR 69 N -2.04 3.68 0.55 1.09 2.01 -1.26 -1.32 115.64 118.35 1naq s THR 69 Ca 0.00 -1.53 0.23 0.00 0.31 0.00 0.00 61.69 60.70 1naq s THR 69 Cb 0.00 -2.88 0.32 0.00 0.01 0.00 0.00 72.50 69.95 1naq s THR 69 CO 0.00 -0.17 2.17 -0.37 -0.69 0.00 0.00 174.62 175.56 1naq h VAL 70 N 2.32 0.76 0.00 3.82 -1.51 -1.16 -1.90 116.25 118.58 1naq h VAL 70 Ca -0.47 0.00 -0.04 0.00 -1.23 0.00 0.00 66.70 64.96 1naq h VAL 70 Cb 1.21 0.96 -0.01 0.00 -2.13 0.00 0.00 31.29 31.33 1naq h VAL 70 CO 0.58 0.00 -0.21 0.28 -1.23 0.00 0.00 177.57 177.00 1naq h SER 71 N 0.00 0.00 -0.01 4.19 0.02 -1.96 -3.09 113.55 112.70 1naq h SER 71 Ca 0.03 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.98 1naq h SER 71 Cb 0.12 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.66 1naq h SER 71 CO -0.00 0.21 -0.48 1.41 -1.14 0.00 0.00 176.83 176.82 1naq n HIS 72 N -3.93 0.00 -0.17 3.45 -0.00 -0.76 -4.70 115.22 109.10 1naq n HIS 72 Ca -0.02 0.00 -0.06 0.00 -0.00 0.00 0.00 57.72 57.64 1naq n HIS 72 Cb 0.29 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.29 1naq n HIS 72 CO 0.00 0.00 0.00 0.37 -0.00 0.00 0.00 176.34 176.71 1naq h GLN 73 N 1.66 -0.17 0.06 -0.41 4.15 -1.34 -0.57 115.11 118.48 1naq h GLN 73 Ca 0.00 0.01 -0.00 0.00 0.77 0.00 0.00 58.65 59.43 1naq h GLN 73 Cb 0.59 0.04 0.00 0.00 0.21 0.00 0.00 27.48 28.32 1naq h GLN 73 CO 0.00 -0.12 -0.03 0.37 -1.93 0.00 0.00 178.83 177.13 1naq h GLN 74 N -0.18 -0.07 -0.46 1.69 4.15 -1.84 -1.08 115.11 117.32 1naq h GLN 74 Ca 0.22 0.00 0.05 0.00 0.77 0.00 0.00 58.65 59.69 1naq h GLN 74 Cb 0.53 0.02 -0.05 0.00 0.21 0.00 0.00 27.48 28.19 1naq h GLN 74 CO -0.62 0.14 0.19 0.00 -1.93 0.00 0.00 178.83 176.61 1naq h ALA 75 N 0.65 0.57 -0.23 3.38 0.00 -1.86 -1.61 119.26 120.17 1naq h ALA 75 Ca -0.01 0.04 0.06 0.00 0.00 0.00 0.00 54.91 55.00 1naq h ALA 75 Cb 0.25 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.97 1naq h ALA 75 CO 0.01 -0.18 -0.17 1.25 0.00 0.00 0.00 179.25 180.15 1naq h LEU 76 N 0.39 -0.56 -0.32 0.00 5.85 -0.93 -1.59 115.31 118.14 1naq h LEU 76 Ca 0.21 0.11 0.02 0.00 0.84 0.00 0.00 57.88 59.06 1naq h LEU 76 Cb 0.17 0.28 -0.02 0.00 0.37 0.00 0.00 40.66 41.46 1naq h LEU 76 CO -0.19 -0.22 0.16 -0.07 -0.34 0.00 0.00 178.44 177.79 1naq h LEU 77 N -0.17 0.25 -1.05 2.25 3.38 -0.93 -1.93 115.31 117.11 1naq h LEU 77 Ca 0.13 0.01 0.04 0.00 0.09 0.00 0.00 57.88 58.15 1naq h LEU 77 Cb 0.37 -0.04 -0.06 0.00 0.09 0.00 0.00 40.66 41.03 1naq h LEU 77 CO -0.33 0.19 0.64 -0.33 0.09 0.00 0.00 178.44 178.69 1naq h GLU 78 N 0.34 1.19 0.22 1.13 5.08 -1.11 -0.86 114.58 120.57 1naq h GLU 78 Ca 0.13 -0.07 -0.01 0.00 -1.00 0.00 0.00 59.36 58.41 1naq h GLU 78 Cb 0.03 -0.27 -0.00 0.00 0.50 0.00 0.00 28.75 29.01 1naq h GLU 78 CO -0.08 0.79 -0.12 0.00 -1.00 0.00 0.00 179.01 178.60 1naq h LEU 80 N -0.31 0.64 -0.76 0.00 3.38 -1.11 -2.94 115.31 114.21 1naq h LEU 80 Ca -0.03 0.02 -0.13 0.00 0.09 0.00 0.00 57.88 57.83 1naq h LEU 80 Cb 0.25 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 1naq h LEU 80 CO 0.04 0.42 -0.52 0.50 0.09 0.00 0.00 178.44 178.97 1naq h LYS 81 N 0.78 0.27 -0.08 1.13 3.64 -1.06 -3.09 116.57 118.15 1naq h LYS 81 Ca 0.31 -0.16 -0.14 0.00 -1.27 0.00 0.00 60.65 59.39 1naq h LYS 81 Cb 0.15 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.98 1naq h LYS 81 CO -0.17 0.73 -0.58 0.66 -2.27 0.00 0.00 179.45 177.82 1naq h SER 82 N 0.22 0.30 0.60 4.20 4.64 -1.18 -2.02 113.55 120.32 1naq h SER 82 Ca 0.01 -0.16 -0.05 0.00 -0.47 0.00 0.00 61.79 61.11 1naq h SER 82 Cb 0.98 -0.09 -0.01 0.00 -0.31 0.00 0.00 62.40 62.98 1naq h SER 82 CO 0.08 0.81 -0.25 0.45 -0.87 0.00 0.00 176.83 177.05 1naq h HIS 83 N 0.20 0.00 -2.82 4.77 3.86 -1.53 -3.46 115.15 116.17 1naq h HIS 83 Ca -0.00 0.00 -0.54 0.00 -1.16 0.00 0.00 60.37 58.67 1naq h HIS 83 Cb 1.07 0.00 0.01 0.00 1.06 0.00 0.00 27.41 29.55 1naq h HIS 83 CO 0.02 0.25 0.89 -1.58 0.86 0.00 0.00 177.93 178.37 1naq s HIS 84 N -3.93 2.72 -1.51 2.45 5.04 -0.76 -4.89 115.29 114.41 1naq s HIS 84 Ca -0.01 0.62 0.03 0.00 -1.54 0.00 0.00 55.06 54.16 1naq s HIS 84 Cb 0.12 -3.80 0.18 0.00 0.04 0.00 0.00 32.58 29.12 1naq s HIS 84 CO 0.64 -3.07 0.90 -0.35 -2.34 0.00 0.00 174.74 170.52 1naq n PRO 85 N 5.26 0.06 -0.24 2.88 -0.04 -1.26 -1.11 135.00 140.54 1naq n PRO 85 Ca 0.14 0.22 0.01 0.00 -0.04 0.00 0.00 63.50 63.83 1naq n PRO 85 Cb 0.42 -1.50 0.02 0.00 -0.04 0.00 0.00 33.50 32.39 1naq n PRO 85 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1naq n TYR 86 N -1.25 0.00 -3.28 0.54 4.02 -1.26 -4.99 117.16 110.94 1naq n TYR 86 Ca 0.02 -0.15 -0.23 0.00 -0.01 0.00 0.00 57.90 57.53 1naq n TYR 86 Cb 0.03 -0.04 0.00 0.00 -0.02 0.00 0.00 39.34 39.31 1naq n TYR 86 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 176.86 176.89 1naq n GLN 87 N -0.20 -3.73 -2.80 -0.72 6.02 -0.27 -4.91 117.38 110.77 1naq n GLN 87 Ca 0.02 0.57 -0.23 0.00 -0.01 0.00 0.00 57.00 57.35 1naq n GLN 87 Cb 0.59 -5.31 -0.02 0.00 1.02 0.00 0.00 30.24 26.52 1naq n GLN 87 CO 0.00 0.00 0.00 -2.37 -1.01 0.00 0.00 177.06 173.68 1naq n THR 88 N -4.06 2.03 -2.35 5.09 5.66 -1.26 -5.03 114.28 114.36 1naq n THR 88 Ca -0.04 -4.88 -0.36 0.00 -3.05 0.00 0.00 64.05 55.73 1naq n THR 88 Cb 0.56 -0.89 -0.01 0.00 -1.55 0.00 0.00 70.33 68.44 1naq n THR 88 CO 0.00 0.00 0.00 -2.16 -3.05 0.00 0.00 175.07 169.86 1naq s PRO 89 N -3.27 3.66 -1.48 1.09 0.04 -1.26 -4.91 135.00 128.87 1naq s PRO 89 Ca 0.44 1.60 -0.10 0.00 0.04 0.00 0.00 61.00 62.98 1naq s PRO 89 Cb 0.35 -2.20 0.02 0.00 0.04 0.00 0.00 34.50 32.71 1naq s PRO 89 CO -0.12 -0.60 2.53 -1.91 0.04 0.00 0.00 177.00 176.94 1naq n GLU 90 N -0.85 3.71 -3.56 4.56 0.00 -1.26 -4.92 120.64 118.32 1naq n GLU 90 Ca 0.09 -2.75 -0.39 0.00 0.00 0.00 0.00 57.16 54.11 1naq n GLU 90 Cb 0.50 -2.89 -0.11 0.00 0.00 0.00 0.00 31.44 28.95 1naq n GLU 90 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.13 175.96 1naq s LEU 91 N 0.05 4.27 -0.03 4.31 2.96 -1.26 -4.03 118.68 124.95 1naq s LEU 91 Ca 0.57 -0.22 0.02 0.00 -0.22 0.00 0.00 54.13 54.28 1naq s LEU 91 Cb 0.16 -2.13 0.01 0.00 0.50 0.00 0.00 46.19 44.73 1naq s LEU 91 CO -0.07 -0.14 -0.08 -0.76 -1.32 0.00 0.00 176.35 173.98 1naq s LEU 92 N 1.74 1.72 -0.19 -0.68 1.43 -0.59 -5.01 118.68 117.10 1naq s LEU 92 Ca 0.07 -0.18 -0.07 0.00 -1.03 0.00 0.00 54.13 52.92 1naq s LEU 92 Cb -0.17 -0.54 -0.04 0.00 0.03 0.00 0.00 46.19 45.48 1naq s LEU 92 CO 0.11 0.05 0.05 -0.69 0.23 0.00 0.00 176.35 176.09 1naq s VAL 93 N 0.31 4.61 -0.15 -1.59 1.01 -1.26 -0.42 120.40 122.92 1naq s VAL 93 Ca -0.05 -0.09 -0.03 0.00 0.00 0.00 0.00 61.98 61.81 1naq s VAL 93 Cb -0.10 -3.08 -0.02 0.00 0.00 0.00 0.00 36.38 33.18 1naq s VAL 93 CO 0.01 0.44 -0.07 -0.76 0.00 0.00 0.00 175.10 174.72 1naq s LEU 94 N 0.57 3.10 0.60 3.92 1.43 -0.24 -5.01 118.68 123.04 1naq s LEU 94 Ca 0.02 -0.18 -0.15 0.00 -1.03 0.00 0.00 54.13 52.80 1naq s LEU 94 Cb -0.13 -1.73 -0.04 0.00 0.03 0.00 0.00 46.19 44.32 1naq s LEU 94 CO 0.01 0.17 1.04 -2.16 0.23 0.00 0.00 176.35 175.65 1naq s PRO 95 N 0.32 3.40 -0.10 1.29 0.04 -1.26 -2.54 135.00 136.16 1naq s PRO 95 Ca -0.06 1.07 0.02 0.00 0.04 0.00 0.00 61.00 62.07 1naq s PRO 95 Cb -0.15 -2.05 0.02 0.00 0.04 0.00 0.00 34.50 32.36 1naq s PRO 95 CO 0.04 -0.73 -0.14 0.08 0.04 0.00 0.00 177.00 176.29 1naq s VAL 96 N -2.66 1.36 -0.80 -0.36 1.01 -1.26 -4.89 120.40 112.80 1naq s VAL 96 Ca 0.61 -0.57 0.22 0.00 0.00 0.00 0.00 61.98 62.24 1naq s VAL 96 Cb -0.14 -1.26 -0.21 0.00 0.00 0.00 0.00 36.38 34.77 1naq s VAL 96 CO 0.40 0.41 0.89 0.35 0.00 0.00 0.00 175.10 177.16 1naq n THR 97 N 4.18 0.02 -3.64 3.92 -2.24 -1.26 -4.83 114.28 110.43 1naq n THR 97 Ca -0.19 -0.11 -0.10 0.00 -2.27 0.00 0.00 64.05 61.38 1naq n THR 97 Cb 0.51 0.68 -0.07 0.00 -2.10 0.00 0.00 70.33 69.35 1naq n THR 97 CO 0.00 0.00 0.00 -2.28 -0.57 0.00 0.00 175.07 172.22 1naq s HIS 98 N -3.11 -0.78 0.10 4.78 5.65 -1.26 -5.16 115.29 115.52 1naq s HIS 98 Ca 0.05 1.76 0.09 0.00 0.25 0.00 0.00 55.06 57.21 1naq s HIS 98 Cb 0.16 0.39 -0.04 0.00 -1.18 0.00 0.00 32.58 31.91 1naq s HIS 98 CO 0.85 -0.38 -0.22 0.20 -0.65 0.00 0.00 174.74 174.55 1naq s GLY 99 N 0.75 1.29 0.16 1.59 0.00 -1.26 -5.11 107.32 104.74 1naq s GLY 99 Ca -0.03 -1.28 -0.34 0.00 0.00 0.00 0.00 44.72 43.08 1naq s GLY 99 CO -0.07 -1.27 1.46 1.34 0.00 0.00 0.00 173.10 174.56 1naq n ASP 100 N 1.09 2.58 -0.24 1.64 2.03 -1.26 -4.88 116.55 117.51 1naq n ASP 100 Ca -0.19 1.11 -0.05 0.00 0.52 0.00 0.00 54.79 56.17 1naq n ASP 100 Cb 0.53 -1.36 0.10 0.00 -0.72 0.00 0.00 41.12 39.67 1naq n ASP 100 CO 0.00 0.00 0.00 0.74 -1.92 0.00 0.00 177.20 176.02 1naq h THR 101 N 3.38 1.25 -0.21 5.18 2.02 -1.99 -1.33 112.91 121.21 1naq h THR 101 Ca -0.45 -0.86 -0.18 0.00 0.77 0.00 0.00 66.41 65.69 1naq h THR 101 Cb 1.28 0.45 -0.00 0.00 -1.74 0.00 0.00 68.15 68.14 1naq h THR 101 CO 0.83 0.34 -0.58 0.44 0.37 0.00 0.00 175.52 176.92 1naq h ASP 102 N 1.05 0.76 -0.46 4.18 3.32 -2.00 -2.26 116.42 121.01 1naq h ASP 102 Ca 0.23 -0.42 -0.01 0.00 0.02 0.00 0.00 57.03 56.86 1naq h ASP 102 Cb 0.28 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.59 1naq h ASP 102 CO -0.01 1.17 0.26 0.22 -1.72 0.00 0.00 179.24 179.15 1naq h TYR 103 N 0.51 0.63 0.00 4.55 3.20 -1.87 -2.86 116.97 121.14 1naq h TYR 103 Ca 0.00 -0.01 -0.07 0.00 3.14 0.00 0.00 58.73 61.79 1naq h TYR 103 Cb 1.15 -0.20 -0.01 0.00 1.54 0.00 0.00 36.73 39.21 1naq h TYR 103 CO 0.06 0.47 -0.34 -0.07 -1.64 0.00 0.00 178.16 176.64 1naq h LEU 104 N 0.61 0.00 -0.80 2.82 3.38 -1.17 0.27 115.31 120.42 1naq h LEU 104 Ca 0.16 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.12 1naq h LEU 104 Cb 0.05 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.76 1naq h LEU 104 CO -0.03 0.34 0.45 0.28 0.09 0.00 0.00 178.44 179.57 1naq h SER 105 N 0.00 0.98 -0.11 -0.43 0.02 -1.19 -0.10 113.55 112.73 1naq h SER 105 Ca -0.00 -0.09 -0.23 0.00 -0.84 0.00 0.00 61.79 60.63 1naq h SER 105 Cb 0.64 -0.25 0.01 0.00 0.14 0.00 0.00 62.40 62.94 1naq h SER 105 CO 0.04 0.79 -0.80 -0.25 -1.14 0.00 0.00 176.83 175.47 1naq h TRP 106 N 1.10 1.05 -0.41 3.45 7.01 -1.02 -0.08 115.95 127.04 1naq h TRP 106 Ca 0.28 -0.47 0.05 0.00 2.11 0.00 0.00 58.89 60.86 1naq h TRP 106 Cb 0.01 -0.16 -0.05 0.00 -2.10 0.00 0.00 29.16 26.87 1naq h TRP 106 CO 0.00 1.30 0.13 1.25 -2.79 0.00 0.00 178.44 178.34 1naq h LEU 107 N 0.52 0.13 0.44 0.65 6.46 -0.76 0.27 115.31 123.01 1naq h LEU 107 Ca -0.06 0.05 -0.02 0.00 -0.12 0.00 0.00 57.88 57.73 1naq h LEU 107 Cb 1.43 0.04 0.00 0.00 -0.73 0.00 0.00 40.66 41.41 1naq h LEU 107 CO 0.16 0.11 -0.22 0.78 -0.62 0.00 0.00 178.44 178.65 1naq h ASN 108 N 0.29 -0.52 -0.75 1.25 2.35 -0.86 -2.84 115.58 114.50 1naq h ASN 108 Ca 0.19 0.02 0.09 0.00 -0.55 0.00 0.00 56.30 56.06 1naq h ASN 108 Cb 0.19 0.14 -0.05 0.00 0.05 0.00 0.00 38.32 38.65 1naq h ASN 108 CO -0.21 -0.37 0.49 0.00 -1.65 0.00 0.00 177.43 175.70 1naq h ALA 109 N -0.03 1.81 -2.57 -0.83 0.00 -0.70 -3.32 119.26 113.61 1naq h ALA 109 Ca -0.06 -0.01 -0.53 0.00 0.00 0.00 0.00 54.91 54.31 1naq h ALA 109 Cb 0.47 -0.15 0.16 0.00 0.00 0.00 0.00 17.79 18.26 1naq h ALA 109 CO 0.09 0.04 0.35 -1.12 0.00 0.00 0.00 179.25 178.62 1naq s SER 110 N -6.09 3.99 0.00 0.00 0.01 0.06 -3.67 113.70 107.99 1naq s SER 110 Ca -0.09 2.27 0.00 0.00 1.31 0.00 0.00 55.95 59.44 1naq s SER 110 Cb 0.20 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.85 1naq s SER 110 CO 0.77 -2.39 0.00 0.18 0.41 0.00 0.00 173.24 172.21 1naq n LEU 111 N -3.07 0.00 0.00 2.44 4.77 -1.26 -4.88 117.00 115.00 1naq n LEU 111 Ca 0.13 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.11 1naq n LEU 111 Cb 0.51 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.60 1naq n LEU 111 CO 0.48 0.00 0.02 0.54 -1.33 0.00 0.00 177.39 177.11