#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 3.87 -0.15 -1.40 2.99 -1.26 -5.07 117.98 116.96 3nnq s PHE 13 Ca 0.00 1.65 0.02 0.00 0.00 0.00 0.00 56.93 58.60 3nnq s PHE 13 Cb 0.00 -2.79 0.02 0.00 0.00 0.00 0.00 43.02 40.25 3nnq s PHE 13 CO 0.00 0.47 -0.20 -1.58 -0.00 0.00 0.00 175.22 173.91 3nnq s HIS 14 N -1.23 2.57 0.08 0.36 5.65 -1.26 -4.98 115.29 116.49 3nnq s HIS 14 Ca 0.38 -1.38 0.02 0.00 0.25 0.00 0.00 55.06 54.33 3nnq s HIS 14 Cb -0.22 -1.78 -0.04 0.00 -1.18 0.00 0.00 32.58 29.36 3nnq s HIS 14 CO 0.26 -0.67 0.12 0.71 -0.65 0.00 0.00 174.74 174.52 3nnq s TYR 15 N 1.06 3.28 0.45 3.88 2.02 -1.26 -4.91 117.35 121.87 3nnq s TYR 15 Ca -0.02 0.11 0.08 0.00 -0.37 0.00 0.00 57.07 56.87 3nnq s TYR 15 Cb -0.14 -1.65 0.01 0.00 -0.40 0.00 0.00 41.96 39.78 3nnq s TYR 15 CO -0.06 0.54 0.50 0.95 -1.57 0.00 0.00 175.55 175.90 3nnq s THR 16 N -1.46 2.62 0.16 -0.71 -4.23 -1.26 -4.96 115.64 105.79 3nnq s THR 16 Ca 0.31 -1.19 -0.16 0.00 -1.18 0.00 0.00 61.69 59.47 3nnq s THR 16 Cb -0.12 -2.81 0.03 0.00 1.34 0.00 0.00 72.50 70.94 3nnq s THR 16 CO 0.24 0.00 1.75 0.58 -0.54 0.00 0.00 174.62 176.65 3nnq h VAL 17 N 0.76 0.89 -0.42 2.29 2.07 -1.99 -0.74 116.25 119.10 3nnq h VAL 17 Ca -0.39 -0.10 0.06 0.00 0.82 0.00 0.00 66.70 67.10 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 0.51 0.05 0.09 0.74 0.02 0.00 0.00 177.57 178.98 3nnq h THR 18 N 0.28 0.79 -0.15 2.57 2.02 -1.98 0.26 112.91 116.70 3nnq h THR 18 Ca 0.17 -0.08 0.05 0.00 0.77 0.00 0.00 66.41 67.32 3nnq h THR 18 Cb 0.15 0.54 -0.05 0.00 -1.74 0.00 0.00 68.15 67.05 3nnq h THR 18 CO -0.18 0.04 -0.17 0.44 0.37 0.00 0.00 175.52 176.03 3nnq h ASP 19 N 0.23 -0.53 -0.93 4.18 3.32 -1.78 0.00 116.42 120.92 3nnq h ASP 19 Ca 0.20 0.10 0.01 0.00 0.02 0.00 0.00 57.03 57.36 3nnq h ASP 19 Cb 0.24 0.25 -0.05 0.00 0.22 0.00 0.00 39.33 40.00 3nnq h ASP 19 CO -0.26 -0.21 0.61 0.40 -1.72 0.00 0.00 179.24 178.06 3nnq h ILE 20 N -0.20 1.24 -0.45 0.35 2.04 -0.43 0.20 117.51 120.26 3nnq h ILE 20 Ca 0.10 -0.44 0.00 0.00 1.00 0.00 0.00 64.86 65.52 3nnq h ILE 20 Cb 0.35 -0.12 -0.02 0.00 -0.74 0.00 0.00 36.82 36.29 3nnq h ILE 20 CO -0.27 0.23 0.29 0.50 0.00 0.00 0.00 178.15 178.91 3nnq h LYS 21 N 1.26 0.59 -0.16 2.37 3.64 0.21 -0.05 116.57 124.43 3nnq h LYS 21 Ca 0.34 -0.04 -0.12 0.00 -1.27 0.00 0.00 60.65 59.56 3nnq h LYS 21 Cb -0.14 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 31.54 3nnq h LYS 21 CO -0.07 0.40 -0.44 -0.44 -2.27 0.00 0.00 179.45 176.63 3nnq h ASP 22 N 0.61 0.40 -0.03 4.20 3.32 -0.59 -2.14 116.42 122.19 3nnq h ASP 22 Ca 0.16 -0.18 -0.01 0.00 0.02 0.00 0.00 57.03 57.02 3nnq h ASP 22 Cb -0.06 -0.11 -0.00 0.00 0.22 0.00 0.00 39.33 39.38 3nnq h ASP 22 CO -0.03 0.79 -0.03 -0.07 -1.72 0.00 0.00 179.24 178.17 3nnq h LEU 23 N 0.31 0.08 -1.08 1.55 3.38 -0.18 0.24 115.31 119.61 3nnq h LEU 23 Ca 0.02 -0.48 -0.03 0.00 0.09 0.00 0.00 57.88 57.49 3nnq h LEU 23 Cb 0.89 -0.02 -0.03 0.00 0.09 0.00 0.00 40.66 41.59 3nnq h LEU 23 CO 0.07 0.54 0.33 0.71 0.09 0.00 0.00 178.44 180.18 3nnq h THR 24 N -0.38 1.22 0.00 0.22 1.35 -1.07 -0.46 112.91 113.80 3nnq h THR 24 Ca 0.01 -0.62 -0.02 0.00 -0.55 0.00 0.00 66.41 65.22 3nnq h THR 24 Cb 0.52 0.35 -0.00 0.00 -1.73 0.00 0.00 68.15 67.28 3nnq h THR 24 CO 0.01 0.26 -0.10 0.11 -0.25 0.00 0.00 175.52 175.55 3nnq h LYS 25 N 0.97 0.00 0.00 4.72 1.57 -1.26 -2.81 116.57 119.76 3nnq h LYS 25 Ca 0.24 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.98 3nnq h LYS 25 Cb 0.10 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.41 3nnq h LYS 25 CO -0.03 0.10 -0.88 1.25 -0.57 0.00 0.00 179.45 179.32 3nnq h LEU 26 N 0.00 0.00 0.00 2.94 5.85 0.75 -3.48 115.31 121.37 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 0.58 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.61 3nnq h LEU 26 CO 0.01 0.12 0.00 0.61 -0.34 0.00 0.00 178.44 178.85 3nnq n GLY 27 N 1.21 0.78 3.87 3.75 0.00 -0.30 -5.06 105.19 109.42 3nnq n GLY 27 Ca -0.01 -0.36 -0.31 0.00 0.00 0.00 0.00 46.02 45.35 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 3.16 0.11 4.61 0.00 -0.68 -5.01 121.76 121.94 3nnq s ALA 28 Ca 0.00 -0.08 0.05 0.00 0.00 0.00 0.00 51.96 51.93 3nnq s ALA 28 Cb 0.00 -2.98 -0.04 0.00 0.00 0.00 0.00 23.12 20.10 3nnq s ALA 28 CO 0.00 -0.45 0.00 0.96 0.00 0.00 0.00 175.76 176.27 3nnq s ILE 29 N -2.89 3.97 -0.24 0.00 -4.36 -0.56 -4.63 121.20 112.49 3nnq s ILE 29 Ca 0.55 -1.07 -0.09 0.00 -0.26 0.00 0.00 60.65 59.77 3nnq s ILE 29 Cb -0.11 -2.91 -0.04 0.00 1.25 0.00 0.00 42.46 40.65 3nnq s ILE 29 CO 0.44 0.07 0.13 -0.47 0.24 0.00 0.00 174.94 175.36 3nnq s TYR 30 N -1.39 3.24 -0.64 1.37 5.04 -1.26 0.42 117.35 124.14 3nnq s TYR 30 Ca 0.26 0.06 -0.22 0.00 -2.44 0.00 0.00 57.07 54.73 3nnq s TYR 30 Cb -0.11 -2.25 0.07 0.00 0.35 0.00 0.00 41.96 40.02 3nnq s TYR 30 CO 0.18 -0.03 0.92 0.34 -1.34 0.00 0.00 175.55 175.62 3nnq s ASP 31 N 1.15 6.19 0.13 4.32 -1.08 -0.50 -4.93 116.67 121.95 3nnq s ASP 31 Ca 0.06 -0.98 -0.28 0.00 -0.52 0.00 0.00 52.55 50.83 3nnq s ASP 31 Cb -0.14 -2.40 -0.05 0.00 -1.46 0.00 0.00 42.92 38.87 3nnq s ASP 31 CO 0.05 -1.36 1.60 0.11 0.52 0.00 0.00 175.17 176.08 3nnq h LYS 32 N 9.48 -0.46 0.00 4.34 6.56 -1.96 -0.18 116.57 134.34 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 1.07 0.11 -0.01 0.00 -0.57 0.00 0.00 32.23 32.83 3nnq h LYS 32 CO 1.16 -0.31 -0.17 1.79 -2.06 0.00 0.00 179.45 179.86 3nnq h THR 33 N -0.48 0.80 0.00 -0.16 1.35 -1.96 -3.02 112.91 109.44 3nnq h THR 33 Ca 0.07 -0.67 0.00 0.00 -0.55 0.00 0.00 66.41 65.27 3nnq h THR 33 Cb 0.60 1.40 0.00 0.00 -1.73 0.00 0.00 68.15 68.42 3nnq h THR 33 CO -0.34 0.17 -0.80 1.17 -0.25 0.00 0.00 175.52 175.46 3nnq n LYS 34 N -3.87 0.19 -0.19 4.72 4.81 -0.65 -4.96 118.16 118.21 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 0.27 -1.58 0.00 0.00 0.02 0.00 0.00 35.03 33.73 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 -0.17 -5.00 118.16 113.65 3nnq n LYS 35 Ca 0.03 0.00 -0.11 0.00 -2.02 0.00 0.00 58.31 56.22 3nnq n LYS 35 Cb 0.40 -1.55 -0.10 0.00 -0.02 0.00 0.00 35.03 33.76 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 -3.10 0.86 0.47 2.13 -0.85 -1.22 -4.90 117.35 110.73 3nnq s TYR 36 Ca 0.00 -0.87 -0.19 0.00 -0.52 0.00 0.00 57.07 55.48 3nnq s TYR 36 Cb 0.00 -0.50 -0.09 0.00 0.38 0.00 0.00 41.96 41.75 3nnq s TYR 36 CO 0.00 -0.15 0.98 -1.58 -1.52 0.00 0.00 175.55 173.28 3nnq s TRP 37 N -3.38 3.29 -0.02 -3.49 0.52 -1.26 -1.41 118.94 113.19 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 0.04 -2.87 -0.01 0.00 -1.15 0.00 0.00 33.47 29.47 3nnq s TRP 37 CO -0.04 -0.34 -0.18 0.08 0.02 0.00 0.00 176.95 176.49 3nnq s VAL 38 N -2.28 1.41 -0.07 4.03 1.01 0.17 -0.98 120.40 123.69 3nnq s VAL 38 Ca 0.62 -0.76 -0.04 0.00 0.00 0.00 0.00 61.98 61.80 3nnq s VAL 38 Cb -0.11 -1.18 0.03 0.00 0.00 0.00 0.00 36.38 35.13 3nnq s VAL 38 CO 0.20 0.40 0.15 -0.47 0.00 0.00 0.00 175.10 175.38 3nnq s TYR 39 N -0.39 -0.18 -1.47 5.22 5.04 -0.19 -1.50 117.35 123.88 3nnq s TYR 39 Ca 0.06 0.48 -0.12 0.00 -2.44 0.00 0.00 57.07 55.06 3nnq s TYR 39 Cb -0.07 -0.04 0.06 0.00 0.35 0.00 0.00 41.96 42.26 3nnq s TYR 39 CO -0.00 -0.15 1.04 1.04 -1.34 0.00 0.00 175.55 176.13 3nnq n GLN 40 N 3.91 -6.37 -1.00 4.97 6.02 -1.26 -1.71 117.38 121.95 3nnq n GLN 40 Ca -0.23 0.69 -0.00 0.00 -0.01 0.00 0.00 57.00 57.45 3nnq n GLN 40 Cb 0.54 -5.64 -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 0.31 3.38 1.08 0.00 -1.26 -4.99 105.19 101.91 3nnq n GLY 41 Ca 0.03 -0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.78 1.37 0.34 1.61 -0.14 -0.69 -5.10 119.74 116.34 3nnq s LYS 42 Ca 0.00 -1.34 -0.29 0.00 -1.36 0.00 0.00 55.97 52.99 3nnq s LYS 42 Cb 0.00 -1.81 -0.10 0.00 -1.68 0.00 0.00 37.83 34.23 3nnq s LYS 42 CO 0.00 0.43 1.36 -2.14 -0.76 0.00 0.00 175.35 174.24 3nnq s PRO 43 N -2.09 4.29 0.00 -1.68 0.02 -1.26 -1.03 135.00 133.26 3nnq s PRO 43 Ca 0.13 2.31 0.00 0.00 0.02 0.00 0.00 61.00 63.46 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 -0.29 0.00 0.28 -0.33 0.00 0.00 177.00 176.72 3nnq n VAL 44 N 0.82 0.00 -4.42 3.83 0.31 -0.16 -1.11 118.33 117.61 3nnq n VAL 44 Ca 0.01 0.00 -0.25 0.00 -0.01 0.00 0.00 64.34 64.08 3nnq n VAL 44 Cb 0.41 -0.12 -0.09 0.00 -0.91 0.00 0.00 33.84 33.13 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 1.13 2.00 0.01 5.55 0.02 -1.26 -4.79 135.00 137.66 3nnq s PRO 46 Ca 0.00 -1.87 -0.25 0.00 0.02 0.00 0.00 61.00 58.90 3nnq s PRO 46 Cb 0.00 -1.83 -0.17 0.00 0.02 0.00 0.00 34.50 32.53 3nnq s PRO 46 CO 0.00 0.09 1.28 0.22 -0.33 0.00 0.00 177.00 178.26 3nnq h ASP 47 N 1.83 -0.31 -0.61 2.53 1.82 -1.94 -1.69 116.42 118.04 3nnq h ASP 47 Ca -0.43 -0.19 -0.02 0.00 -0.39 0.00 0.00 57.03 56.00 3nnq h ASP 47 Cb 1.25 0.08 -0.03 0.00 0.68 0.00 0.00 39.33 41.31 3nnq h ASP 47 CO 0.70 0.04 0.29 -0.61 -1.61 0.00 0.00 179.24 178.06 3nnq h GLN 48 N -0.69 0.89 -0.10 0.28 5.75 -1.96 0.13 115.11 119.40 3nnq h GLN 48 Ca -0.04 -0.13 0.02 0.00 -0.15 0.00 0.00 58.65 58.35 3nnq h GLN 48 Cb 0.48 -0.16 -0.02 0.00 1.07 0.00 0.00 27.48 28.85 3nnq h GLN 48 CO 0.06 0.71 -0.00 0.35 -2.65 0.00 0.00 178.83 177.30 3nnq h PHE 49 N 0.84 -0.01 -0.58 3.99 3.04 -1.95 0.12 116.94 122.39 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 0.12 0.02 -0.06 0.00 2.56 0.00 0.00 35.95 38.59 3nnq h PHE 49 CO 0.00 -0.02 0.25 1.15 -2.02 0.00 0.00 178.31 177.67 3nnq h THR 50 N 0.03 0.86 0.15 4.41 2.02 -0.85 -1.00 112.91 118.52 3nnq h THR 50 Ca 0.05 -0.16 -0.01 0.00 0.77 0.00 0.00 66.41 67.06 3nnq h THR 50 Cb 0.06 0.35 0.00 0.00 -1.74 0.00 0.00 68.15 66.82 3nnq h THR 50 CO -0.08 0.08 -0.07 0.15 0.37 0.00 0.00 175.52 175.97 3nnq h PHE 51 N 0.46 -0.19 -0.62 3.16 3.04 -0.37 0.13 116.94 122.55 3nnq h PHE 51 Ca 0.28 -0.00 0.09 0.00 3.98 0.00 0.00 57.97 62.31 3nnq h PHE 51 Cb 0.27 0.06 -0.07 0.00 2.56 0.00 0.00 35.95 38.77 3nnq h PHE 51 CO -0.14 0.03 0.25 0.93 -2.02 0.00 0.00 178.31 177.36 3nnq h GLU 52 N -0.38 0.42 0.46 1.11 5.08 -0.54 0.31 114.58 121.04 3nnq h GLU 52 Ca -0.02 -0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.29 3nnq h GLU 52 Cb 0.30 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.46 3nnq h GLU 52 CO 0.03 0.28 -0.22 1.25 -1.00 0.00 0.00 179.01 179.35 3nnq h LEU 53 N 0.43 -0.52 -0.64 1.33 5.85 -1.07 -1.61 115.31 119.08 3nnq h LEU 53 Ca 0.31 -0.00 -0.01 0.00 0.84 0.00 0.00 57.88 59.02 3nnq h LEU 53 Cb 0.38 0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.51 3nnq h LEU 53 CO -0.30 -0.34 0.37 -0.07 -0.34 0.00 0.00 178.44 177.76 3nnq h LEU 54 N -0.66 0.78 -0.47 2.25 3.38 -0.41 -0.62 115.31 119.57 3nnq h LEU 54 Ca -0.06 -0.08 0.05 0.00 0.09 0.00 0.00 57.88 57.88 3nnq h LEU 54 Cb 0.49 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 41.00 3nnq h LEU 54 CO 0.10 0.63 0.20 -0.78 0.09 0.00 0.00 178.44 178.69 3nnq h ASP 55 N 0.87 0.26 -0.82 -0.43 3.58 -0.41 -0.24 116.42 119.23 3nnq h ASP 55 Ca 0.23 0.04 0.01 0.00 0.42 0.00 0.00 57.03 57.72 3nnq h ASP 55 Cb 0.01 -0.00 -0.04 0.00 1.72 0.00 0.00 39.33 41.02 3nnq h ASP 55 CO -0.04 0.18 0.54 0.15 -2.88 0.00 0.00 179.24 177.19 3nnq h PHE 56 N 0.40 1.04 -0.57 0.28 3.57 -0.51 -0.44 116.94 120.72 3nnq h PHE 56 Ca 0.21 0.02 -0.07 0.00 3.53 0.00 0.00 57.97 61.66 3nnq h PHE 56 Cb 0.17 -0.35 -0.02 0.00 2.79 0.00 0.00 35.95 38.53 3nnq h PHE 56 CO -0.13 0.67 0.09 -0.07 -2.23 0.00 0.00 178.31 176.64 3nnq h LEU 57 N 1.12 0.90 -0.74 0.59 3.38 -0.68 -3.00 115.31 116.87 3nnq h LEU 57 Ca 0.30 -0.26 -0.10 0.00 0.09 0.00 0.00 57.88 57.91 3nnq h LEU 57 Cb -0.11 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.38 3nnq h LEU 57 CO -0.06 0.94 -0.15 -0.74 0.09 0.00 0.00 178.44 178.51 3nnq h HIS 58 N 0.84 0.89 -0.66 1.13 2.76 -0.41 -2.37 115.15 117.32 3nnq h HIS 58 Ca 0.17 -0.18 0.05 0.00 -2.20 0.00 0.00 60.37 58.21 3nnq h HIS 58 Cb 0.42 -0.22 -0.04 0.00 1.55 0.00 0.00 27.41 29.12 3nnq h HIS 58 CO 0.03 0.89 0.43 1.96 -1.30 0.00 0.00 177.93 179.95 3nnq h GLN 59 N 0.71 0.71 0.00 5.26 1.08 -1.03 1.44 115.11 123.27 3nnq h GLN 59 Ca 0.11 -0.04 -0.10 0.00 -1.45 0.00 0.00 58.65 57.17 3nnq h GLN 59 Cb 0.65 -0.16 -0.02 0.00 -0.05 0.00 0.00 27.48 27.91 3nnq h GLN 59 CO 0.05 0.47 -0.96 -0.07 -0.95 0.00 0.00 178.83 177.37 3nnq h LEU 60 N 0.73 0.00 0.00 1.46 3.38 -1.34 -3.39 115.31 116.14 3nnq h LEU 60 Ca 0.27 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.24 3nnq h LEU 60 Cb 0.16 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.91 3nnq h LEU 60 CO -0.08 0.38 -0.99 0.35 0.09 0.00 0.00 178.44 178.18 3nnq n THR 61 N -2.95 0.00 -2.41 0.22 -2.24 -0.92 -5.01 114.28 100.97 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 0.72 -0.98 -0.01 0.00 -2.10 0.00 0.00 70.33 67.96 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 -2.01 -1.33 -1.97 4.78 8.25 0.49 -4.94 115.22 118.49 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 0.50 -2.92 0.03 0.00 1.12 0.00 0.00 29.99 28.72 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 -5.63 3.74 1.12 2.41 1.43 -1.26 -4.97 118.68 115.52 3nnq s LEU 63 Ca 0.00 2.48 -0.16 0.00 -1.03 0.00 0.00 54.13 55.42 3nnq s LEU 63 Cb 0.00 -4.49 0.25 0.00 0.03 0.00 0.00 46.19 41.98 3nnq s LEU 63 CO 0.00 -1.55 1.10 -0.94 0.23 0.00 0.00 176.35 175.19 3nnq s SER 64 N -1.41 1.60 0.06 2.29 1.04 -1.26 -4.92 113.70 111.10 3nnq s SER 64 Ca 0.75 0.89 -0.37 0.00 0.48 0.00 0.00 55.95 57.69 3nnq s SER 64 Cb -0.33 -1.33 -0.21 0.00 0.10 0.00 0.00 66.02 64.25 3nnq s SER 64 CO 0.37 -3.73 1.57 0.15 0.98 0.00 0.00 173.24 172.58 3nnq h PHE 65 N -2.31 -1.23 -0.93 5.02 3.04 -1.95 -2.82 116.94 115.76 3nnq h PHE 65 Ca -0.50 -0.03 0.24 0.00 3.98 0.00 0.00 57.97 61.66 3nnq h PHE 65 Cb 1.31 0.41 -0.06 0.00 2.56 0.00 0.00 35.95 40.17 3nnq h PHE 65 CO -1.01 -0.77 0.63 0.77 -2.02 0.00 0.00 178.31 175.92 3nnq h SER 66 N -1.33 0.27 0.00 0.41 0.02 -2.00 -1.15 113.55 109.77 3nnq h SER 66 Ca -0.14 0.03 0.00 0.00 -0.84 0.00 0.00 61.79 60.85 3nnq h SER 66 Cb 1.02 -0.01 0.00 0.00 0.14 0.00 0.00 62.40 63.55 3nnq h SER 66 CO 0.22 0.09 0.00 0.29 -1.14 0.00 0.00 176.83 176.30 3nnq n LYS 67 N -4.44 0.97 0.00 3.45 5.02 -1.06 -2.77 118.16 119.33 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 0.83 -1.43 0.00 0.00 -0.02 0.00 0.00 35.03 34.41 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 -0.22 1.97 4.81 -0.44 -1.43 118.16 122.81 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 0.22 0.00 0.13 0.00 0.02 0.00 0.00 35.03 35.40 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 -0.66 3.14 0.00 -1.76 -1.06 119.26 120.07 3nnq h ALA 70 Ca 0.00 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.66 3nnq h ALA 70 Cb 0.00 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.49 3nnq h ALA 70 CO 0.00 0.61 0.16 1.25 0.00 0.00 0.00 179.25 181.26 3nnq h LEU 71 N 1.01 0.99 0.31 0.00 5.85 -1.52 -1.89 115.31 120.05 3nnq h LEU 71 Ca 0.23 -0.20 -0.02 0.00 0.84 0.00 0.00 57.88 58.73 3nnq h LEU 71 Cb 0.22 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 41.00 3nnq h LEU 71 CO -0.02 0.95 -0.15 -0.07 -0.34 0.00 0.00 178.44 178.82 3nnq h LEU 72 N 1.00 -0.35 -1.92 2.25 3.38 -1.68 -1.02 115.31 116.97 3nnq h LEU 72 Ca 0.21 -0.17 0.11 0.00 0.09 0.00 0.00 57.88 58.12 3nnq h LEU 72 Cb 0.35 0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.17 3nnq h LEU 72 CO 0.00 0.00 0.31 -0.33 0.09 0.00 0.00 178.44 178.51 3nnq h GLU 73 N -0.74 0.09 0.00 1.13 5.08 -1.19 0.37 114.58 119.31 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 0.50 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.73 3nnq h GLU 73 CO 0.07 0.06 -0.04 0.00 -1.00 0.00 0.00 179.01 178.10 3nnq h ARG 74 N 0.09 0.00 0.00 2.33 3.08 -1.19 -3.24 114.38 115.45 3nnq h ARG 74 Ca 0.21 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.26 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 -0.02 0.00 0.00 -1.13 -1.07 0.00 0.00 179.97 177.75 3nnq n SER 75 N -2.86 0.43 -3.68 7.04 3.41 0.13 -4.93 113.62 113.16 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 -0.68 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 -1.94 -2.08 -2.11 7.33 8.25 -1.21 -4.89 115.22 118.58 3nnq n HIS 76 Ca 0.04 0.68 -0.40 0.00 -0.26 0.00 0.00 57.72 57.78 3nnq n HIS 76 Cb 0.30 -3.18 -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 6.45 0.49 0.41 0.15 -1.26 -4.92 113.70 111.83 3nnq s SER 77 Ca 0.20 2.61 0.32 0.00 0.70 0.00 0.00 55.95 59.77 3nnq s SER 77 Cb -0.08 -2.64 1.33 0.00 -1.71 0.00 0.00 66.02 62.92 3nnq s SER 77 CO 0.87 -0.75 1.94 -0.65 1.20 0.00 0.00 173.24 175.85 3nnq h PRO 78 N 2.83 0.00 -6.33 5.44 0.11 -1.97 -3.45 132.00 128.64 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 -0.18 0.00 0.11 0.00 0.00 31.00 32.17 3nnq h PRO 78 CO 0.63 0.00 -0.72 0.71 -0.21 0.00 0.00 178.00 178.41 3nnq s TYR 79 N -3.61 2.83 0.00 0.65 2.02 -1.26 -4.01 117.35 113.96 3nnq s TYR 79 Ca 0.02 -0.08 0.00 0.00 -0.37 0.00 0.00 57.07 56.64 3nnq s TYR 79 Cb 0.09 -1.59 0.00 0.00 -0.40 0.00 0.00 41.96 40.06 3nnq s TYR 79 CO 0.50 0.34 0.00 0.98 -1.57 0.00 0.00 175.55 175.80 3nnq n TYR 80 N 1.61 0.00 -3.89 2.71 4.19 -0.26 -4.98 117.16 116.53 3nnq n TYR 80 Ca -0.16 0.00 -0.16 0.00 3.31 0.00 0.00 57.90 60.90 3nnq n TYR 80 Cb 0.52 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 1.34 -1.47 2.98 2.96 -1.26 -4.48 118.68 118.76 3nnq s LEU 82 Ca 0.00 -0.01 -0.11 0.00 -0.22 0.00 0.00 54.13 53.79 3nnq s LEU 82 Cb 0.00 -0.15 0.06 0.00 0.50 0.00 0.00 46.19 46.60 3nnq s LEU 82 CO 0.00 -0.08 0.82 0.59 -1.32 0.00 0.00 176.35 176.37 3nnq n ASN 83 N 3.89 -4.98 0.16 3.68 3.02 -1.26 -4.59 115.26 115.17 3nnq n ASN 83 Ca -0.24 -0.58 -0.07 0.00 -0.03 0.00 0.00 54.58 53.67 3nnq n ASN 83 Cb 0.52 -4.00 -0.03 0.00 -0.61 0.00 0.00 39.78 35.66 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 -1.77 -0.40 -0.86 3.52 2.43 -1.97 -1.69 114.38 113.63 3nnq h ARG 84 Ca -0.54 0.03 0.10 0.00 -0.81 0.00 0.00 59.98 58.76 3nnq h ARG 84 Cb 1.35 0.09 -0.08 0.00 -0.42 0.00 0.00 29.97 30.92 3nnq h ARG 84 CO 0.61 -0.27 0.50 -0.44 -1.51 0.00 0.00 179.97 178.86 3nnq h ASP 85 N -0.42 0.72 -0.15 -3.80 5.19 -1.98 0.36 116.42 116.35 3nnq h ASP 85 Ca -0.04 0.05 -0.00 0.00 -0.62 0.00 0.00 57.03 56.42 3nnq h ASP 85 Cb 0.33 -0.09 -0.01 0.00 0.18 0.00 0.00 39.33 39.74 3nnq h ASP 85 CO 0.06 0.40 0.09 -0.09 -3.12 0.00 0.00 179.24 176.58 3nnq h ARG 86 N 0.83 0.20 -0.45 3.56 2.43 -1.96 -0.20 114.38 118.80 3nnq h ARG 86 Ca 0.42 -0.02 -0.06 0.00 -0.81 0.00 0.00 59.98 59.51 3nnq h ARG 86 Cb 0.39 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 29.88 3nnq h ARG 86 CO -0.25 0.18 0.05 1.15 -1.51 0.00 0.00 179.97 179.58 3nnq h THR 87 N 0.16 1.25 -0.45 0.20 2.02 -0.51 -2.27 112.91 113.32 3nnq h THR 87 Ca 0.05 -0.96 0.05 0.00 0.77 0.00 0.00 66.41 66.32 3nnq h THR 87 Cb 0.03 1.00 -0.04 0.00 -1.74 0.00 0.00 68.15 67.40 3nnq h THR 87 CO -0.01 0.33 0.19 0.25 0.37 0.00 0.00 175.52 176.65 3nnq h LEU 88 N 0.62 0.25 0.34 2.58 5.85 -0.10 -1.56 115.31 123.29 3nnq h LEU 88 Ca 0.13 0.04 -0.01 0.00 0.84 0.00 0.00 57.88 58.88 3nnq h LEU 88 Cb 0.43 -0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.44 3nnq h LEU 88 CO 0.01 0.18 -0.27 0.50 -0.34 0.00 0.00 178.44 178.52 3nnq h LYS 89 N 0.39 -0.60 -0.68 1.25 3.64 -0.92 -2.41 116.57 117.23 3nnq h LYS 89 Ca 0.20 0.04 0.15 0.00 -1.27 0.00 0.00 60.65 59.77 3nnq h LYS 89 Cb 0.15 0.14 -0.12 0.00 -0.41 0.00 0.00 32.23 31.99 3nnq h LYS 89 CO -0.17 -0.40 -0.02 -0.97 -2.27 0.00 0.00 179.45 175.62 3nnq h ASN 90 N -0.62 -0.34 0.12 4.20 -1.24 -0.92 0.14 115.58 116.91 3nnq h ASN 90 Ca -0.03 0.18 0.00 0.00 0.71 0.00 0.00 56.30 57.16 3nnq h ASN 90 Cb 0.54 0.32 -0.01 0.00 0.73 0.00 0.00 38.32 39.91 3nnq h ASN 90 CO -0.01 -0.15 -0.09 0.40 -1.29 0.00 0.00 177.43 176.28 3nnq h ILE 91 N 0.10 0.79 -0.10 2.57 2.04 -1.14 -1.83 117.51 119.94 3nnq h ILE 91 Ca 0.36 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.21 3nnq h ILE 91 Cb 0.60 0.79 -0.00 0.00 -0.74 0.00 0.00 36.82 37.47 3nnq h ILE 91 CO -0.60 0.00 0.01 0.71 0.00 0.00 0.00 178.15 178.27 3nnq h THR 92 N -0.22 1.23 0.00 -0.27 1.35 -0.88 -1.19 112.91 112.92 3nnq h THR 92 Ca -0.00 -0.71 0.00 0.00 -0.55 0.00 0.00 66.41 65.15 3nnq h THR 92 Cb 0.20 1.51 0.00 0.00 -1.73 0.00 0.00 68.15 68.13 3nnq h THR 92 CO -0.01 0.20 0.00 -0.33 -0.25 0.00 0.00 175.52 175.13 3nnq h GLU 93 N -0.08 0.00 -0.02 4.72 4.39 -0.71 -2.33 114.58 120.55 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 0.30 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.95 3nnq h GLU 93 CO 0.00 0.00 0.00 0.25 -1.16 0.00 0.00 179.01 178.10 3nnq n THR 94 N -2.94 0.04 -2.21 1.13 -2.24 -0.69 -4.95 114.28 102.42 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 69.47 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 10.29 0.00 -0.32 0.00 1.57 -1.90 -1.51 116.57 124.70 3nnq h LYS 96 Ca -0.31 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.43 3nnq h LYS 96 Cb 1.14 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.43 3nnq h LYS 96 CO 1.01 0.55 0.07 0.00 -0.57 0.00 0.00 179.45 180.51 3nnq h ALA 97 N 1.45 0.42 -0.49 3.86 0.00 -1.97 -0.41 119.26 122.12 3nnq h ALA 97 Ca -0.01 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.69 3nnq h ALA 97 Cb 0.97 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.61 3nnq h ALA 97 CO 0.07 0.10 0.16 0.00 0.00 0.00 0.00 179.25 179.58 3nnq h ALA 99 N 1.47 0.80 0.03 0.00 0.00 -0.74 -2.80 119.26 118.03 3nnq h ALA 99 Ca 0.17 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 3nnq h ALA 99 Cb 0.20 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.76 3nnq h ALA 99 CO -0.01 0.45 -0.02 1.96 0.00 0.00 0.00 179.25 181.64 3nnq h GLN 100 N 0.87 -0.04 0.00 0.00 4.20 -0.81 -1.35 115.11 117.98 3nnq h GLN 100 Ca 0.20 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.91 3nnq h GLN 100 Cb 0.26 0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.05 3nnq h GLN 100 CO -0.01 0.44 0.00 1.33 -0.67 0.00 0.00 178.83 179.92 3nnq n VAL 101 N -4.87 1.67 -0.01 -0.54 0.24 -0.65 -1.65 118.33 112.52 3nnq n VAL 101 Ca -0.09 0.42 0.00 0.00 -2.04 0.00 0.00 64.34 62.63 3nnq n VAL 101 Cb 0.26 -1.38 0.00 0.00 -1.47 0.00 0.00 33.84 31.24 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 -1.45 0.45 -0.26 -1.34 5.15 -1.06 -4.53 115.26 112.22 3nnq n ASN 102 Ca 0.01 -0.72 0.02 0.00 -0.60 0.00 0.00 54.58 53.28 3nnq n ASN 102 Cb 0.02 0.54 0.06 0.00 -0.53 0.00 0.00 39.78 39.87 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 2.49 -1.89 5.20 0.00 -0.52 -4.45 120.51 120.81 3nnq n ALA 103 Ca 0.00 -0.24 -0.39 0.00 0.00 0.00 0.00 53.44 52.82 3nnq n ALA 103 Cb 0.00 -0.99 -0.01 0.00 0.00 0.00 0.00 19.45 18.45 3nnq n ALA 103 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3nnq n SER 104 N -0.11 8.03 -4.41 0.00 3.41 -1.25 -4.95 113.62 114.33 3nnq n SER 104 Ca 0.04 -3.08 -0.33 0.00 -0.26 0.00 0.00 58.87 55.24 3nnq n SER 104 Cb 0.12 -1.37 -0.14 0.00 -0.26 0.00 0.00 64.21 62.56 3nnq n SER 104 CO 0.00 0.00 0.00 -1.59 -0.16 0.00 0.00 175.04 173.29 3nnq s LYS 105 N -0.84 2.88 0.00 4.33 -2.85 -1.26 -5.18 119.74 116.82 3nnq s LYS 105 Ca 0.56 -0.71 0.00 0.00 -1.00 0.00 0.00 55.97 54.82 3nnq s LYS 105 Cb 0.20 -2.47 0.00 0.00 -2.06 0.00 0.00 37.83 33.50 3nnq s LYS 105 CO -0.10 0.43 0.09 -1.13 0.10 0.00 0.00 175.35 174.74