#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3nnq s PHE 13 N 0.00 3.86 -0.15 -1.40 2.99 -1.26 -5.07 117.98 116.95 3nnq s PHE 13 Ca 0.00 1.64 0.02 0.00 0.00 0.00 0.00 56.93 58.59 3nnq s PHE 13 Cb 0.00 -2.78 0.02 0.00 0.00 0.00 0.00 43.02 40.25 3nnq s PHE 13 CO 0.00 0.45 -0.19 -1.58 -0.00 0.00 0.00 175.22 173.90 3nnq s HIS 14 N -1.26 2.51 0.09 0.36 5.65 -1.26 -4.98 115.29 116.40 3nnq s HIS 14 Ca 0.39 -1.35 0.03 0.00 0.25 0.00 0.00 55.06 54.37 3nnq s HIS 14 Cb -0.22 -1.75 -0.04 0.00 -1.18 0.00 0.00 32.58 29.39 3nnq s HIS 14 CO 0.26 -0.66 0.14 0.71 -0.65 0.00 0.00 174.74 174.54 3nnq s TYR 15 N 1.09 3.29 0.44 3.88 2.02 -1.26 -4.91 117.35 121.90 3nnq s TYR 15 Ca -0.01 0.11 0.08 0.00 -0.37 0.00 0.00 57.07 56.87 3nnq s TYR 15 Cb -0.14 -1.64 0.00 0.00 -0.40 0.00 0.00 41.96 39.78 3nnq s TYR 15 CO -0.07 0.54 0.48 0.95 -1.57 0.00 0.00 175.55 175.89 3nnq s THR 16 N -1.50 2.63 0.16 -0.71 -4.23 -1.26 -4.96 115.64 105.77 3nnq s THR 16 Ca 0.31 -1.21 -0.16 0.00 -1.18 0.00 0.00 61.69 59.45 3nnq s THR 16 Cb -0.12 -2.84 0.04 0.00 1.34 0.00 0.00 72.50 70.92 3nnq s THR 16 CO 0.24 0.00 1.73 0.58 -0.54 0.00 0.00 174.62 176.64 3nnq h VAL 17 N 0.80 0.83 -0.43 2.29 2.07 -1.99 -0.73 116.25 119.08 3nnq h VAL 17 Ca -0.39 -0.08 0.06 0.00 0.82 0.00 0.00 66.70 67.11 3nnq h VAL 17 Cb 1.28 0.58 -0.06 0.00 -1.52 0.00 0.00 31.29 31.57 3nnq h VAL 17 CO 0.52 0.04 0.10 0.74 0.02 0.00 0.00 177.57 178.99 3nnq h THR 18 N 0.22 0.80 -0.13 2.57 2.02 -1.98 0.28 112.91 116.69 3nnq h THR 18 Ca 0.18 -0.08 0.04 0.00 0.77 0.00 0.00 66.41 67.32 3nnq h THR 18 Cb 0.20 0.53 -0.05 0.00 -1.74 0.00 0.00 68.15 67.09 3nnq h THR 18 CO -0.22 0.04 -0.19 0.44 0.37 0.00 0.00 175.52 175.96 3nnq h ASP 19 N 0.24 -0.58 -0.93 4.18 3.32 -1.78 0.00 116.42 120.87 3nnq h ASP 19 Ca 0.21 0.10 0.01 0.00 0.02 0.00 0.00 57.03 57.37 3nnq h ASP 19 Cb 0.24 0.27 -0.05 0.00 0.22 0.00 0.00 39.33 40.01 3nnq h ASP 19 CO -0.26 -0.24 0.62 0.40 -1.72 0.00 0.00 179.24 178.04 3nnq h ILE 20 N -0.24 1.24 -0.49 0.35 2.04 -0.46 0.23 117.51 120.18 3nnq h ILE 20 Ca 0.10 -0.43 0.00 0.00 1.00 0.00 0.00 64.86 65.53 3nnq h ILE 20 Cb 0.38 -0.13 -0.02 0.00 -0.74 0.00 0.00 36.82 36.30 3nnq h ILE 20 CO -0.27 0.23 0.31 0.50 0.00 0.00 0.00 178.15 178.93 3nnq h LYS 21 N 1.26 0.65 -0.14 2.37 3.64 0.24 -0.09 116.57 124.51 3nnq h LYS 21 Ca 0.34 -0.05 -0.13 0.00 -1.27 0.00 0.00 60.65 59.54 3nnq h LYS 21 Cb -0.15 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 31.52 3nnq h LYS 21 CO -0.07 0.45 -0.48 -0.44 -2.27 0.00 0.00 179.45 176.64 3nnq h ASP 22 N 0.66 0.38 -0.03 4.20 3.32 -0.57 -2.22 116.42 122.17 3nnq h ASP 22 Ca 0.18 -0.18 -0.01 0.00 0.02 0.00 0.00 57.03 57.04 3nnq h ASP 22 Cb -0.05 -0.11 -0.00 0.00 0.22 0.00 0.00 39.33 39.39 3nnq h ASP 22 CO -0.04 0.80 -0.02 -0.07 -1.72 0.00 0.00 179.24 178.20 3nnq h LEU 23 N 0.28 0.06 -1.08 1.55 3.38 -0.14 0.21 115.31 119.57 3nnq h LEU 23 Ca 0.02 -0.46 -0.02 0.00 0.09 0.00 0.00 57.88 57.50 3nnq h LEU 23 Cb 0.95 -0.02 -0.03 0.00 0.09 0.00 0.00 40.66 41.65 3nnq h LEU 23 CO 0.08 0.51 0.33 0.71 0.09 0.00 0.00 178.44 180.16 3nnq h THR 24 N -0.38 1.22 0.00 0.22 1.35 -1.08 -0.39 112.91 113.84 3nnq h THR 24 Ca 0.00 -0.62 -0.02 0.00 -0.55 0.00 0.00 66.41 65.23 3nnq h THR 24 Cb 0.49 0.34 -0.00 0.00 -1.73 0.00 0.00 68.15 67.24 3nnq h THR 24 CO 0.01 0.26 -0.09 0.11 -0.25 0.00 0.00 175.52 175.56 3nnq h LYS 25 N 0.98 0.00 0.00 4.72 1.57 -1.28 -2.79 116.57 119.77 3nnq h LYS 25 Ca 0.24 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.99 3nnq h LYS 25 Cb 0.10 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.40 3nnq h LYS 25 CO -0.03 0.09 -0.90 1.25 -0.57 0.00 0.00 179.45 179.28 3nnq h LEU 26 N 0.00 0.00 0.00 2.94 5.85 0.76 -3.48 115.31 121.38 3nnq h LEU 26 Ca -0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 3nnq h LEU 26 Cb 0.57 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.60 3nnq h LEU 26 CO 0.01 0.10 0.00 0.61 -0.34 0.00 0.00 178.44 178.82 3nnq n GLY 27 N 1.20 0.74 3.87 3.75 0.00 -0.29 -5.06 105.19 109.40 3nnq n GLY 27 Ca -0.01 -0.43 -0.31 0.00 0.00 0.00 0.00 46.02 45.27 3nnq n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3nnq s ALA 28 N -2.00 3.15 0.10 4.61 0.00 -0.69 -5.01 121.76 121.92 3nnq s ALA 28 Ca 0.00 -0.07 0.05 0.00 0.00 0.00 0.00 51.96 51.94 3nnq s ALA 28 Cb 0.00 -2.99 -0.04 0.00 0.00 0.00 0.00 23.12 20.09 3nnq s ALA 28 CO 0.00 -0.43 0.01 0.96 0.00 0.00 0.00 175.76 176.29 3nnq s ILE 29 N -2.87 4.05 -0.24 0.00 -4.36 -0.56 -4.63 121.20 112.60 3nnq s ILE 29 Ca 0.55 -1.00 -0.10 0.00 -0.26 0.00 0.00 60.65 59.84 3nnq s ILE 29 Cb -0.10 -2.94 -0.05 0.00 1.25 0.00 0.00 42.46 40.62 3nnq s ILE 29 CO 0.43 0.10 0.14 -0.47 0.24 0.00 0.00 174.94 175.39 3nnq s TYR 30 N -1.35 3.27 -0.63 1.37 5.04 -1.26 0.51 117.35 124.30 3nnq s TYR 30 Ca 0.26 0.13 -0.22 0.00 -2.44 0.00 0.00 57.07 54.81 3nnq s TYR 30 Cb -0.12 -2.25 0.07 0.00 0.35 0.00 0.00 41.96 40.02 3nnq s TYR 30 CO 0.19 0.01 0.88 0.34 -1.34 0.00 0.00 175.55 175.63 3nnq s ASP 31 N 1.10 6.19 0.13 4.32 -1.08 -0.46 -4.93 116.67 121.94 3nnq s ASP 31 Ca 0.07 -1.04 -0.27 0.00 -0.52 0.00 0.00 52.55 50.79 3nnq s ASP 31 Cb -0.14 -2.39 -0.04 0.00 -1.46 0.00 0.00 42.92 38.90 3nnq s ASP 31 CO 0.05 -1.32 1.60 0.11 0.52 0.00 0.00 175.17 176.12 3nnq h LYS 32 N 9.43 -0.44 0.00 4.34 6.56 -1.96 -0.14 116.57 134.36 3nnq h LYS 32 Ca -0.29 0.03 -0.04 0.00 -1.06 0.00 0.00 60.65 59.30 3nnq h LYS 32 Cb 1.08 0.10 -0.01 0.00 -0.57 0.00 0.00 32.23 32.83 3nnq h LYS 32 CO 1.14 -0.29 -0.18 1.79 -2.06 0.00 0.00 179.45 179.85 3nnq h THR 33 N -0.46 0.76 0.00 -0.16 1.35 -1.96 -3.04 112.91 109.40 3nnq h THR 33 Ca 0.08 -0.72 0.00 0.00 -0.55 0.00 0.00 66.41 65.22 3nnq h THR 33 Cb 0.59 1.44 0.00 0.00 -1.73 0.00 0.00 68.15 68.44 3nnq h THR 33 CO -0.35 0.18 -0.80 1.17 -0.25 0.00 0.00 175.52 175.46 3nnq n LYS 34 N -3.79 0.19 -0.17 4.72 4.81 -0.64 -4.96 118.16 118.31 3nnq n LYS 34 Ca -0.02 0.02 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 3nnq n LYS 34 Cb 0.28 -1.58 0.00 0.00 0.02 0.00 0.00 35.03 33.75 3nnq n LYS 34 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 3nnq n LYS 35 N -1.84 0.00 -4.16 1.64 5.02 -0.16 -5.00 118.16 113.67 3nnq n LYS 35 Ca 0.03 0.00 -0.11 0.00 -2.02 0.00 0.00 58.31 56.21 3nnq n LYS 35 Cb 0.40 -1.52 -0.10 0.00 -0.02 0.00 0.00 35.03 33.79 3nnq n LYS 35 CO 0.00 0.00 0.00 1.52 -0.52 0.00 0.00 177.40 178.40 3nnq s TYR 36 N -3.07 0.87 0.47 2.13 -0.85 -1.22 -4.90 117.35 110.78 3nnq s TYR 36 Ca 0.00 -0.85 -0.19 0.00 -0.52 0.00 0.00 57.07 55.51 3nnq s TYR 36 Cb 0.00 -0.50 -0.09 0.00 0.38 0.00 0.00 41.96 41.74 3nnq s TYR 36 CO 0.00 -0.13 0.99 -1.58 -1.52 0.00 0.00 175.55 173.30 3nnq s TRP 37 N -3.28 3.25 -0.01 -3.49 0.52 -1.26 -1.35 118.94 113.32 3nnq s TRP 37 Ca 0.09 1.56 0.05 0.00 0.02 0.00 0.00 56.10 57.83 3nnq s TRP 37 Cb 0.03 -2.90 -0.01 0.00 -1.15 0.00 0.00 33.47 29.44 3nnq s TRP 37 CO -0.04 -0.40 -0.18 0.08 0.02 0.00 0.00 176.95 176.43 3nnq s VAL 38 N -2.26 1.41 -0.08 4.03 1.01 0.18 -0.99 120.40 123.71 3nnq s VAL 38 Ca 0.63 -0.76 -0.04 0.00 0.00 0.00 0.00 61.98 61.80 3nnq s VAL 38 Cb -0.11 -1.17 0.04 0.00 0.00 0.00 0.00 36.38 35.13 3nnq s VAL 38 CO 0.20 0.40 0.18 -0.47 0.00 0.00 0.00 175.10 175.41 3nnq s TYR 39 N -0.41 -0.21 -1.46 5.22 5.04 -0.21 -1.49 117.35 123.82 3nnq s TYR 39 Ca 0.07 0.56 -0.11 0.00 -2.44 0.00 0.00 57.07 55.15 3nnq s TYR 39 Cb -0.07 -0.02 0.05 0.00 0.35 0.00 0.00 41.96 42.27 3nnq s TYR 39 CO -0.01 -0.17 1.05 1.04 -1.34 0.00 0.00 175.55 176.12 3nnq n GLN 40 N 4.00 -6.44 -1.03 4.97 6.02 -1.26 -1.81 117.38 121.83 3nnq n GLN 40 Ca -0.24 0.69 -0.01 0.00 -0.01 0.00 0.00 57.00 57.43 3nnq n GLN 40 Cb 0.53 -5.63 -0.00 0.00 1.02 0.00 0.00 30.24 26.16 3nnq n GLN 40 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3nnq n GLY 41 N -1.80 0.35 3.38 1.08 0.00 -1.26 -4.99 105.19 101.95 3nnq n GLY 41 Ca 0.01 -0.06 -0.28 0.00 0.00 0.00 0.00 46.02 45.69 3nnq n GLY 41 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3nnq s LYS 42 N -1.15 1.37 0.34 1.61 -0.14 -0.75 -5.10 119.74 115.92 3nnq s LYS 42 Ca 0.00 -1.34 -0.29 0.00 -1.36 0.00 0.00 55.97 52.98 3nnq s LYS 42 Cb 0.00 -1.82 -0.10 0.00 -1.68 0.00 0.00 37.83 34.22 3nnq s LYS 42 CO 0.00 0.43 1.35 -2.14 -0.76 0.00 0.00 175.35 174.23 3nnq s PRO 43 N -2.10 4.30 0.00 -1.68 0.02 -1.26 -1.05 135.00 133.23 3nnq s PRO 43 Ca 0.14 2.30 0.00 0.00 0.02 0.00 0.00 61.00 63.45 3nnq s PRO 43 Cb -0.10 -3.05 0.00 0.00 0.02 0.00 0.00 34.50 31.37 3nnq s PRO 43 CO 0.06 -0.27 0.00 0.28 -0.33 0.00 0.00 177.00 176.74 3nnq n VAL 44 N 0.77 0.00 -4.48 3.83 0.31 -0.16 -1.12 118.33 117.47 3nnq n VAL 44 Ca 0.00 0.00 -0.26 0.00 -0.01 0.00 0.00 64.34 64.07 3nnq n VAL 44 Cb 0.41 -0.27 -0.10 0.00 -0.91 0.00 0.00 33.84 32.98 3nnq n VAL 44 CO 0.00 0.00 0.00 -2.84 -1.32 0.00 0.00 176.83 172.67 3nnq s PRO 46 N 1.18 1.97 0.01 5.55 0.02 -1.26 -4.79 135.00 137.68 3nnq s PRO 46 Ca 0.00 -1.96 -0.25 0.00 0.02 0.00 0.00 61.00 58.81 3nnq s PRO 46 Cb 0.00 -1.75 -0.17 0.00 0.02 0.00 0.00 34.50 32.60 3nnq s PRO 46 CO 0.00 0.03 1.25 0.22 -0.33 0.00 0.00 177.00 178.17 3nnq h ASP 47 N 1.80 -0.27 -0.61 2.53 1.82 -1.94 -1.76 116.42 118.00 3nnq h ASP 47 Ca -0.43 -0.22 -0.02 0.00 -0.39 0.00 0.00 57.03 55.96 3nnq h ASP 47 Cb 1.25 0.07 -0.03 0.00 0.68 0.00 0.00 39.33 41.30 3nnq h ASP 47 CO 0.74 0.10 0.28 -0.61 -1.61 0.00 0.00 179.24 178.15 3nnq h GLN 48 N -0.68 0.88 -0.13 0.28 5.75 -1.96 0.14 115.11 119.40 3nnq h GLN 48 Ca -0.03 -0.13 0.02 0.00 -0.15 0.00 0.00 58.65 58.35 3nnq h GLN 48 Cb 0.47 -0.16 -0.02 0.00 1.07 0.00 0.00 27.48 28.85 3nnq h GLN 48 CO 0.05 0.72 0.00 0.35 -2.65 0.00 0.00 178.83 177.30 3nnq h PHE 49 N 0.83 -0.00 -0.54 3.99 3.04 -1.96 0.14 116.94 122.44 3nnq h PHE 49 Ca 0.21 0.01 0.07 0.00 3.98 0.00 0.00 57.97 62.24 3nnq h PHE 49 Cb 0.13 0.02 -0.06 0.00 2.56 0.00 0.00 35.95 38.60 3nnq h PHE 49 CO 0.00 -0.01 0.22 1.15 -2.02 0.00 0.00 178.31 177.65 3nnq h THR 50 N 0.04 0.85 0.11 4.41 2.02 -0.84 -0.98 112.91 118.53 3nnq h THR 50 Ca 0.06 -0.15 -0.01 0.00 0.77 0.00 0.00 66.41 67.09 3nnq h THR 50 Cb 0.07 0.39 0.00 0.00 -1.74 0.00 0.00 68.15 66.87 3nnq h THR 50 CO -0.10 0.08 -0.05 0.15 0.37 0.00 0.00 175.52 175.97 3nnq h PHE 51 N 0.43 -0.14 -0.61 3.16 3.04 -0.32 0.11 116.94 122.61 3nnq h PHE 51 Ca 0.26 -0.00 0.09 0.00 3.98 0.00 0.00 57.97 62.29 3nnq h PHE 51 Cb 0.26 0.05 -0.07 0.00 2.56 0.00 0.00 35.95 38.74 3nnq h PHE 51 CO -0.14 0.07 0.24 0.93 -2.02 0.00 0.00 178.31 177.38 3nnq h GLU 52 N -0.33 0.42 0.54 1.11 5.08 -0.52 0.30 114.58 121.19 3nnq h GLU 52 Ca -0.02 -0.03 -0.03 0.00 -1.00 0.00 0.00 59.36 58.29 3nnq h GLU 52 Cb 0.27 -0.09 0.01 0.00 0.50 0.00 0.00 28.75 29.43 3nnq h GLU 52 CO 0.03 0.28 -0.26 1.25 -1.00 0.00 0.00 179.01 179.30 3nnq h LEU 53 N 0.43 -0.62 -0.58 1.33 5.85 -1.05 -1.62 115.31 119.05 3nnq h LEU 53 Ca 0.30 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 59.04 3nnq h LEU 53 Cb 0.36 0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.52 3nnq h LEU 53 CO -0.29 -0.44 0.33 -0.07 -0.34 0.00 0.00 178.44 177.63 3nnq h LEU 54 N -0.73 0.72 -0.45 2.25 3.38 -0.43 -0.38 115.31 119.66 3nnq h LEU 54 Ca -0.07 -0.08 0.06 0.00 0.09 0.00 0.00 57.88 57.87 3nnq h LEU 54 Cb 0.56 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 41.08 3nnq h LEU 54 CO 0.12 0.59 0.16 -0.78 0.09 0.00 0.00 178.44 178.62 3nnq h ASP 55 N 0.79 0.17 -0.82 -0.43 3.58 -0.42 -0.38 116.42 118.90 3nnq h ASP 55 Ca 0.21 0.05 0.01 0.00 0.42 0.00 0.00 57.03 57.72 3nnq h ASP 55 Cb 0.02 0.04 -0.04 0.00 1.72 0.00 0.00 39.33 41.07 3nnq h ASP 55 CO -0.04 0.13 0.54 0.15 -2.88 0.00 0.00 179.24 177.14 3nnq h PHE 56 N 0.33 1.04 -0.56 0.28 3.57 -0.47 -0.42 116.94 120.70 3nnq h PHE 56 Ca 0.21 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.68 3nnq h PHE 56 Cb 0.21 -0.35 -0.02 0.00 2.79 0.00 0.00 35.95 38.58 3nnq h PHE 56 CO -0.16 0.66 0.15 -0.07 -2.23 0.00 0.00 178.31 176.66 3nnq h LEU 57 N 1.12 0.85 -0.74 0.59 3.38 -0.63 -3.00 115.31 116.87 3nnq h LEU 57 Ca 0.30 -0.23 -0.10 0.00 0.09 0.00 0.00 57.88 57.94 3nnq h LEU 57 Cb -0.12 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.39 3nnq h LEU 57 CO -0.06 0.86 -0.13 -0.74 0.09 0.00 0.00 178.44 178.45 3nnq h HIS 58 N 0.80 0.91 -0.67 1.13 2.76 -0.45 -2.33 115.15 117.30 3nnq h HIS 58 Ca 0.18 -0.18 0.05 0.00 -2.20 0.00 0.00 60.37 58.22 3nnq h HIS 58 Cb 0.33 -0.23 -0.04 0.00 1.55 0.00 0.00 27.41 29.02 3nnq h HIS 58 CO 0.02 0.90 0.44 1.96 -1.30 0.00 0.00 177.93 179.96 3nnq h GLN 59 N 0.74 0.71 0.00 5.26 1.08 -1.02 1.48 115.11 123.36 3nnq h GLN 59 Ca 0.12 -0.04 -0.09 0.00 -1.45 0.00 0.00 58.65 57.18 3nnq h GLN 59 Cb 0.64 -0.16 -0.02 0.00 -0.05 0.00 0.00 27.48 27.89 3nnq h GLN 59 CO 0.04 0.47 -0.94 -0.07 -0.95 0.00 0.00 178.83 177.38 3nnq h LEU 60 N 0.73 0.00 0.00 1.46 3.38 -1.34 -3.39 115.31 116.15 3nnq h LEU 60 Ca 0.28 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.25 3nnq h LEU 60 Cb 0.18 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.93 3nnq h LEU 60 CO -0.08 0.35 -0.98 0.35 0.09 0.00 0.00 178.44 178.17 3nnq n THR 61 N -2.94 0.00 -2.33 0.22 -2.24 -0.91 -5.01 114.28 101.07 3nnq n THR 61 Ca -0.03 0.00 -0.14 0.00 -2.27 0.00 0.00 64.05 61.61 3nnq n THR 61 Cb 0.71 -0.96 -0.01 0.00 -2.10 0.00 0.00 70.33 67.97 3nnq n THR 61 CO 0.00 0.00 0.00 1.41 -0.57 0.00 0.00 175.07 175.91 3nnq n HIS 62 N -2.00 -1.23 -1.95 4.78 8.25 0.50 -4.94 115.22 118.63 3nnq n HIS 62 Ca 0.00 0.00 -0.37 0.00 -0.26 0.00 0.00 57.72 57.09 3nnq n HIS 62 Cb 0.49 -2.99 0.04 0.00 1.12 0.00 0.00 29.99 28.64 3nnq n HIS 62 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 3nnq s LEU 63 N -5.53 3.72 1.12 2.41 1.43 -1.26 -4.97 118.68 115.60 3nnq s LEU 63 Ca 0.00 2.49 -0.16 0.00 -1.03 0.00 0.00 54.13 55.43 3nnq s LEU 63 Cb 0.00 -4.50 0.25 0.00 0.03 0.00 0.00 46.19 41.96 3nnq s LEU 63 CO 0.00 -1.59 1.10 -0.94 0.23 0.00 0.00 176.35 175.15 3nnq s SER 64 N -1.41 1.64 0.06 2.29 1.04 -1.26 -4.92 113.70 111.13 3nnq s SER 64 Ca 0.76 0.90 -0.37 0.00 0.48 0.00 0.00 55.95 57.72 3nnq s SER 64 Cb -0.33 -1.35 -0.20 0.00 0.10 0.00 0.00 66.02 64.23 3nnq s SER 64 CO 0.37 -3.71 1.57 0.15 0.98 0.00 0.00 173.24 172.60 3nnq h PHE 65 N -2.29 -1.18 -0.91 5.02 3.04 -1.95 -2.83 116.94 115.84 3nnq h PHE 65 Ca -0.50 -0.03 0.22 0.00 3.98 0.00 0.00 57.97 61.64 3nnq h PHE 65 Cb 1.31 0.39 -0.06 0.00 2.56 0.00 0.00 35.95 40.15 3nnq h PHE 65 CO -0.96 -0.73 0.61 0.77 -2.02 0.00 0.00 178.31 175.98 3nnq h SER 66 N -1.28 0.31 0.00 0.41 0.02 -2.00 -1.14 113.55 109.87 3nnq h SER 66 Ca -0.13 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 60.86 3nnq h SER 66 Cb 0.97 -0.02 0.00 0.00 0.14 0.00 0.00 62.40 63.49 3nnq h SER 66 CO 0.21 0.11 0.00 0.29 -1.14 0.00 0.00 176.83 176.31 3nnq n LYS 67 N -4.46 0.94 0.00 3.45 5.02 -1.07 -2.72 118.16 119.32 3nnq n LYS 67 Ca 0.20 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.49 3nnq n LYS 67 Cb 0.78 -1.40 0.00 0.00 -0.02 0.00 0.00 35.03 34.39 3nnq n LYS 67 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 3nnq n LYS 69 N -0.05 0.00 -0.20 1.97 4.81 -0.43 -1.33 118.16 122.93 3nnq n LYS 69 Ca 0.00 0.00 -0.04 0.00 -0.87 0.00 0.00 58.31 57.40 3nnq n LYS 69 Cb 0.20 0.00 0.14 0.00 0.02 0.00 0.00 35.03 35.39 3nnq n LYS 69 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3nnq h ALA 70 N 0.00 1.15 -0.65 3.14 0.00 -1.75 -1.03 119.26 120.12 3nnq h ALA 70 Ca 0.00 -0.20 -0.07 0.00 0.00 0.00 0.00 54.91 54.65 3nnq h ALA 70 Cb 0.00 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.50 3nnq h ALA 70 CO 0.00 0.59 0.14 1.25 0.00 0.00 0.00 179.25 181.23 3nnq h LEU 71 N 0.96 0.98 0.28 0.00 5.85 -1.49 -1.94 115.31 119.95 3nnq h LEU 71 Ca 0.22 -0.21 -0.01 0.00 0.84 0.00 0.00 57.88 58.72 3nnq h LEU 71 Cb 0.25 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 41.03 3nnq h LEU 71 CO -0.01 0.95 -0.13 -0.07 -0.34 0.00 0.00 178.44 178.84 3nnq h LEU 72 N 0.98 -0.32 -1.89 2.25 3.38 -1.68 -1.19 115.31 116.85 3nnq h LEU 72 Ca 0.20 -0.19 0.11 0.00 0.09 0.00 0.00 57.88 58.10 3nnq h LEU 72 Cb 0.37 0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.18 3nnq h LEU 72 CO 0.00 0.04 0.32 -0.33 0.09 0.00 0.00 178.44 178.57 3nnq h GLU 73 N -0.72 0.12 0.00 1.13 5.08 -1.19 0.36 114.58 119.36 3nnq h GLU 73 Ca -0.04 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.31 3nnq h GLU 73 Cb 0.49 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.71 3nnq h GLU 73 CO 0.06 0.08 0.00 0.00 -1.00 0.00 0.00 179.01 178.15 3nnq h ARG 74 N 0.12 0.00 0.00 2.33 3.08 -1.20 -3.24 114.38 115.47 3nnq h ARG 74 Ca 0.22 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.27 3nnq h ARG 74 Cb 0.70 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.75 3nnq h ARG 74 CO -0.03 0.00 0.00 -1.13 -1.07 0.00 0.00 179.97 177.74 3nnq n SER 75 N -2.84 0.43 -3.67 7.04 3.41 0.13 -4.93 113.62 113.18 3nnq n SER 75 Ca 0.04 0.57 -0.25 0.00 -0.26 0.00 0.00 58.87 58.97 3nnq n SER 75 Cb 0.50 -0.67 0.01 0.00 -0.26 0.00 0.00 64.21 63.79 3nnq n SER 75 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 3nnq n HIS 76 N -1.93 -2.09 -2.11 7.33 8.25 -1.21 -4.89 115.22 118.58 3nnq n HIS 76 Ca 0.05 0.68 -0.40 0.00 -0.26 0.00 0.00 57.72 57.79 3nnq n HIS 76 Cb 0.31 -3.19 -0.01 0.00 1.12 0.00 0.00 29.99 28.22 3nnq n HIS 76 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 3nnq s SER 77 N -3.19 6.50 0.55 0.41 0.15 -1.26 -4.92 113.70 111.94 3nnq s SER 77 Ca 0.19 2.63 0.34 0.00 0.70 0.00 0.00 55.95 59.82 3nnq s SER 77 Cb -0.08 -2.64 1.48 0.00 -1.71 0.00 0.00 66.02 63.07 3nnq s SER 77 CO 0.87 -0.72 2.02 -0.65 1.20 0.00 0.00 173.24 175.96 3nnq h PRO 78 N 2.92 0.00 -6.25 5.44 0.11 -1.97 -3.44 132.00 128.81 3nnq h PRO 78 Ca -0.49 0.00 -0.68 0.00 0.11 0.00 0.00 66.00 64.94 3nnq h PRO 78 Cb 1.24 0.00 -0.17 0.00 0.11 0.00 0.00 31.00 32.17 3nnq h PRO 78 CO 0.64 0.00 -0.70 0.71 -0.21 0.00 0.00 178.00 178.44 3nnq s TYR 79 N -3.71 2.91 0.00 0.65 2.02 -1.26 -4.01 117.35 113.95 3nnq s TYR 79 Ca 0.01 -0.02 0.00 0.00 -0.37 0.00 0.00 57.07 56.69 3nnq s TYR 79 Cb 0.09 -1.64 0.00 0.00 -0.40 0.00 0.00 41.96 40.02 3nnq s TYR 79 CO 0.51 0.37 0.00 0.98 -1.57 0.00 0.00 175.55 175.84 3nnq n TYR 80 N 1.72 0.00 -3.91 2.71 4.19 -0.28 -4.99 117.16 116.61 3nnq n TYR 80 Ca -0.16 0.00 -0.16 0.00 3.31 0.00 0.00 57.90 60.89 3nnq n TYR 80 Cb 0.53 0.00 -0.16 0.00 0.49 0.00 0.00 39.34 40.20 3nnq n TYR 80 CO 0.00 0.00 0.00 -1.17 0.91 0.00 0.00 176.86 176.60 3nnq s LEU 82 N 0.00 1.37 -1.48 2.98 2.96 -1.26 -4.48 118.68 118.76 3nnq s LEU 82 Ca 0.00 -0.01 -0.12 0.00 -0.22 0.00 0.00 54.13 53.78 3nnq s LEU 82 Cb 0.00 -0.15 0.07 0.00 0.50 0.00 0.00 46.19 46.61 3nnq s LEU 82 CO 0.00 -0.07 0.87 0.59 -1.32 0.00 0.00 176.35 176.41 3nnq n ASN 83 N 3.85 -4.92 0.24 3.68 3.02 -1.26 -4.59 115.26 115.28 3nnq n ASN 83 Ca -0.23 -0.63 -0.09 0.00 -0.03 0.00 0.00 54.58 53.59 3nnq n ASN 83 Cb 0.53 -3.95 -0.05 0.00 -0.61 0.00 0.00 39.78 35.70 3nnq n ASN 83 CO 0.00 0.00 0.00 -0.09 -2.62 0.00 0.00 177.26 174.55 3nnq h ARG 84 N -1.85 -0.59 -0.85 3.52 2.43 -1.97 -1.81 114.38 113.25 3nnq h ARG 84 Ca -0.55 0.04 0.08 0.00 -0.81 0.00 0.00 59.98 58.74 3nnq h ARG 84 Cb 1.36 0.13 -0.07 0.00 -0.42 0.00 0.00 29.97 30.98 3nnq h ARG 84 CO 0.63 -0.39 0.51 -0.44 -1.51 0.00 0.00 179.97 178.77 3nnq h ASP 85 N -0.61 0.78 -0.17 -3.80 5.19 -1.98 0.36 116.42 116.18 3nnq h ASP 85 Ca -0.06 0.03 -0.00 0.00 -0.62 0.00 0.00 57.03 56.38 3nnq h ASP 85 Cb 0.47 -0.13 -0.01 0.00 0.18 0.00 0.00 39.33 39.85 3nnq h ASP 85 CO 0.10 0.47 0.11 -0.09 -3.12 0.00 0.00 179.24 176.71 3nnq h ARG 86 N 0.90 0.23 -0.44 3.56 2.43 -1.96 -0.28 114.38 118.82 3nnq h ARG 86 Ca 0.39 -0.02 -0.07 0.00 -0.81 0.00 0.00 59.98 59.47 3nnq h ARG 86 Cb 0.27 -0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 29.75 3nnq h ARG 86 CO -0.21 0.19 0.01 1.15 -1.51 0.00 0.00 179.97 179.61 3nnq h THR 87 N 0.21 1.26 -0.43 0.20 2.02 -0.57 -2.26 112.91 113.33 3nnq h THR 87 Ca 0.06 -1.01 0.05 0.00 0.77 0.00 0.00 66.41 66.28 3nnq h THR 87 Cb 0.01 1.04 -0.04 0.00 -1.74 0.00 0.00 68.15 67.42 3nnq h THR 87 CO -0.01 0.35 0.18 0.25 0.37 0.00 0.00 175.52 176.65 3nnq h LEU 88 N 0.62 0.21 0.31 2.58 5.85 -0.11 -1.46 115.31 123.31 3nnq h LEU 88 Ca 0.13 0.04 -0.00 0.00 0.84 0.00 0.00 57.88 58.88 3nnq h LEU 88 Cb 0.47 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.50 3nnq h LEU 88 CO 0.02 0.16 -0.25 0.50 -0.34 0.00 0.00 178.44 178.53 3nnq h LYS 89 N 0.36 -0.55 -0.66 1.25 3.64 -0.95 -2.40 116.57 117.26 3nnq h LYS 89 Ca 0.20 0.04 0.14 0.00 -1.27 0.00 0.00 60.65 59.76 3nnq h LYS 89 Cb 0.16 0.12 -0.11 0.00 -0.41 0.00 0.00 32.23 31.99 3nnq h LYS 89 CO -0.18 -0.36 0.01 -0.97 -2.27 0.00 0.00 179.45 175.67 3nnq h ASN 90 N -0.57 -0.29 0.09 4.20 -1.24 -0.86 0.12 115.58 117.03 3nnq h ASN 90 Ca -0.02 0.17 0.00 0.00 0.71 0.00 0.00 56.30 57.16 3nnq h ASN 90 Cb 0.50 0.29 -0.01 0.00 0.73 0.00 0.00 38.32 39.83 3nnq h ASN 90 CO -0.02 -0.13 -0.09 0.40 -1.29 0.00 0.00 177.43 176.30 3nnq h ILE 91 N 0.12 0.79 -0.11 2.57 2.04 -1.11 -1.78 117.51 120.02 3nnq h ILE 91 Ca 0.35 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 66.20 3nnq h ILE 91 Cb 0.59 0.79 -0.00 0.00 -0.74 0.00 0.00 36.82 37.45 3nnq h ILE 91 CO -0.57 0.00 0.00 0.71 0.00 0.00 0.00 178.15 178.29 3nnq h THR 92 N -0.21 1.24 0.00 -0.27 1.35 -0.88 -1.30 112.91 112.85 3nnq h THR 92 Ca 0.01 -0.78 0.00 0.00 -0.55 0.00 0.00 66.41 65.08 3nnq h THR 92 Cb 0.20 1.55 0.00 0.00 -1.73 0.00 0.00 68.15 68.17 3nnq h THR 92 CO -0.03 0.23 0.00 -0.33 -0.25 0.00 0.00 175.52 175.13 3nnq h GLU 93 N -0.07 0.00 -0.02 4.72 4.39 -0.74 -2.36 114.58 120.50 3nnq h GLU 93 Ca 0.03 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.73 3nnq h GLU 93 Cb 0.34 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.99 3nnq h GLU 93 CO 0.01 0.00 0.00 0.25 -1.16 0.00 0.00 179.01 178.11 3nnq n THR 94 N -3.01 0.05 -2.23 1.13 -2.24 -0.68 -4.95 114.28 102.35 3nnq n THR 94 Ca -0.02 -0.52 -0.43 0.00 -2.27 0.00 0.00 64.05 60.81 3nnq n THR 94 Cb 0.12 1.15 -0.02 0.00 -2.10 0.00 0.00 70.33 69.48 3nnq n THR 94 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3nnq h LYS 96 N 10.01 0.00 -0.31 0.00 1.57 -1.90 -1.46 116.57 124.48 3nnq h LYS 96 Ca -0.31 -0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.44 3nnq h LYS 96 Cb 1.13 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.43 3nnq h LYS 96 CO 1.01 0.59 0.09 0.00 -0.57 0.00 0.00 179.45 180.56 3nnq h ALA 97 N 1.41 0.41 -0.55 3.86 0.00 -1.97 -0.40 119.26 122.02 3nnq h ALA 97 Ca -0.01 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.71 3nnq h ALA 97 Cb 1.04 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.68 3nnq h ALA 97 CO 0.08 0.05 0.23 0.00 0.00 0.00 0.00 179.25 179.61 3nnq h ALA 99 N 1.46 0.85 -0.01 0.00 0.00 -0.74 -2.80 119.26 118.03 3nnq h ALA 99 Ca 0.19 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 3nnq h ALA 99 Cb 0.15 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 17.68 3nnq h ALA 99 CO -0.02 0.49 -0.01 1.96 0.00 0.00 0.00 179.25 181.66 3nnq h GLN 100 N 0.93 0.03 0.00 0.00 4.20 -0.78 -1.47 115.11 118.01 3nnq h GLN 100 Ca 0.22 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.91 3nnq h GLN 100 Cb 0.23 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.01 3nnq h GLN 100 CO -0.01 0.55 0.00 1.33 -0.67 0.00 0.00 178.83 180.02 3nnq n VAL 101 N -4.81 1.58 -0.01 -0.54 0.24 -0.66 -1.67 118.33 112.46 3nnq n VAL 101 Ca -0.08 0.40 0.00 0.00 -2.04 0.00 0.00 64.34 62.61 3nnq n VAL 101 Cb 0.28 -1.34 0.00 0.00 -1.47 0.00 0.00 33.84 31.31 3nnq n VAL 101 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 3nnq n ASN 102 N -1.44 0.45 -0.35 -1.34 5.15 -1.06 -4.52 115.26 112.14 3nnq n ASN 102 Ca 0.01 -0.72 0.02 0.00 -0.60 0.00 0.00 54.58 53.29 3nnq n ASN 102 Cb 0.03 0.54 0.06 0.00 -0.53 0.00 0.00 39.78 39.89 3nnq n ASN 102 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3nnq n ALA 103 N -0.54 2.53 -2.79 5.20 0.00 -0.56 -4.72 120.51 119.63 3nnq n ALA 103 Ca 0.00 -0.26 -0.44 0.00 0.00 0.00 0.00 53.44 52.75 3nnq n ALA 103 Cb 0.00 -1.00 -0.00 0.00 0.00 0.00 0.00 19.45 18.45 3nnq n ALA 103 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3nnq s SER 104 N -0.83 6.96 0.20 0.00 1.04 -1.25 -4.91 113.70 114.91 3nnq s SER 104 Ca 0.09 -2.74 0.09 0.00 0.48 0.00 0.00 55.95 53.87 3nnq s SER 104 Cb 0.05 -2.48 -0.04 0.00 0.10 0.00 0.00 66.02 63.65 3nnq s SER 104 CO 0.05 -0.94 -0.07 -0.54 0.98 0.00 0.00 173.24 172.73 3nnq s LYS 105 N 2.76 2.15 0.00 4.02 -0.14 -1.26 -5.18 119.74 122.08 3nnq s LYS 105 Ca 0.47 -1.29 0.27 0.00 -1.36 0.00 0.00 55.97 54.06 3nnq s LYS 105 Cb 0.00 -2.18 0.81 0.00 -1.68 0.00 0.00 37.83 34.79 3nnq s LYS 105 CO 0.03 0.42 1.61 -1.13 -0.76 0.00 0.00 175.35 175.52