#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kwq s HIS 39 N 0.00 3.53 -0.05 0.54 2.46 -1.26 -5.04 115.29 115.47 3kwq s HIS 39 Ca 0.00 -2.60 -0.00 0.00 0.47 0.00 0.00 55.06 52.92 3kwq s HIS 39 Cb 0.00 -3.17 0.03 0.00 -0.13 0.00 0.00 32.58 29.31 3kwq s HIS 39 CO 0.00 -0.92 -0.01 0.50 -2.47 0.00 0.00 174.74 171.84 3kwq s ARG 40 N 0.69 0.56 0.30 2.88 3.52 -1.26 -5.13 118.95 120.51 3kwq s ARG 40 Ca 0.11 0.05 -0.29 0.00 -0.13 0.00 0.00 55.73 55.47 3kwq s ARG 40 Cb -0.22 -0.78 -0.10 0.00 -1.56 0.00 0.00 34.95 32.29 3kwq s ARG 40 CO -0.04 -0.19 1.29 0.71 -0.81 0.00 0.00 175.30 176.26 3kwq s TYR 41 N 1.40 3.15 0.54 5.12 1.51 -1.26 -4.98 117.35 122.84 3kwq s TYR 41 Ca -0.04 1.40 -0.19 0.00 -1.01 0.00 0.00 57.07 57.23 3kwq s TYR 41 Cb -0.13 -3.62 -0.06 0.00 -0.11 0.00 0.00 41.96 38.04 3kwq s TYR 41 CO -0.03 -1.73 1.13 1.03 -1.11 0.00 0.00 175.55 174.84 3kwq s ARG 42 N -1.38 3.35 -0.06 -0.62 0.52 -1.26 -4.93 118.95 114.58 3kwq s ARG 42 Ca 0.50 1.60 -0.30 0.00 -0.52 0.00 0.00 55.73 57.02 3kwq s ARG 42 Cb -0.38 -2.01 -0.06 0.00 0.52 0.00 0.00 34.95 33.03 3kwq s ARG 42 CO 0.48 -0.85 1.68 -1.25 0.02 0.00 0.00 175.30 175.39 3kwq s PRO 43 N -3.30 4.15 0.00 3.54 0.04 -1.26 -2.12 135.00 136.05 3kwq s PRO 43 Ca 0.73 2.20 0.00 0.00 0.04 0.00 0.00 61.00 63.97 3kwq s PRO 43 Cb -0.24 -4.01 0.00 0.00 0.04 0.00 0.00 34.50 30.30 3kwq s PRO 43 CO 0.27 -0.89 0.00 0.41 0.04 0.00 0.00 177.00 176.83 3kwq n GLY 44 N 4.20 1.71 0.09 0.56 0.00 -1.26 -4.94 105.19 105.55 3kwq n GLY 44 Ca 0.18 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.18 3kwq n GLY 44 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3kwq h THR 45 N 0.00 0.55 0.00 2.61 2.02 -1.79 -3.05 112.91 113.25 3kwq h THR 45 Ca 0.00 -2.09 -0.24 0.00 0.77 0.00 0.00 66.41 64.85 3kwq h THR 45 Cb 0.00 2.09 -0.04 0.00 -1.74 0.00 0.00 68.15 68.46 3kwq h THR 45 CO 0.00 0.31 -1.28 0.58 0.37 0.00 0.00 175.52 175.50 3kwq h VAL 46 N 0.00 1.34 0.69 3.16 2.07 -1.93 -3.14 116.25 118.45 3kwq h VAL 46 Ca -0.18 -3.10 -0.03 0.00 0.82 0.00 0.00 66.70 64.21 3kwq h VAL 46 Cb 1.64 2.66 0.01 0.00 -1.52 0.00 0.00 31.29 34.08 3kwq h VAL 46 CO 0.05 0.76 -0.33 0.00 0.02 0.00 0.00 177.57 178.07 3kwq h ALA 47 N 1.01 -1.16 -0.79 1.67 0.00 -1.92 -1.43 119.26 116.64 3kwq h ALA 47 Ca -0.12 -0.20 0.21 0.00 0.00 0.00 0.00 54.91 54.80 3kwq h ALA 47 Cb 1.86 0.36 -0.04 0.00 0.00 0.00 0.00 17.79 19.97 3kwq h ALA 47 CO 0.11 -1.09 0.56 -0.07 0.00 0.00 0.00 179.25 178.76 3kwq h LEU 48 N -1.00 0.10 -0.64 0.00 3.38 -1.68 0.44 115.31 115.91 3kwq h LEU 48 Ca -0.10 0.01 -0.10 0.00 0.09 0.00 0.00 57.88 57.78 3kwq h LEU 48 Cb 0.71 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.44 3kwq h LEU 48 CO 0.16 0.04 -0.05 -0.09 0.09 0.00 0.00 178.44 178.59 3kwq h ARG 49 N 0.10 1.01 -0.19 1.13 2.43 -1.40 -2.14 114.38 115.33 3kwq h ARG 49 Ca 0.38 -0.34 -0.15 0.00 -0.81 0.00 0.00 59.98 59.07 3kwq h ARG 49 Cb 1.37 -0.08 0.00 0.00 -0.42 0.00 0.00 29.97 30.84 3kwq h ARG 49 CO -0.04 1.03 -0.45 0.93 -1.51 0.00 0.00 179.97 179.92 3kwq h GLU 50 N 0.92 0.64 0.16 0.20 5.08 0.82 -1.77 114.58 120.63 3kwq h GLU 50 Ca 0.15 -0.44 0.00 0.00 -1.00 0.00 0.00 59.36 58.08 3kwq h GLU 50 Cb 0.60 0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.89 3kwq h GLU 50 CO 0.04 1.06 -0.38 0.82 -1.00 0.00 0.00 179.01 179.54 3kwq h ILE 51 N 0.32 0.00 -0.62 3.13 2.04 -0.68 0.13 117.51 121.83 3kwq h ILE 51 Ca -0.00 0.00 0.13 0.00 1.00 0.00 0.00 64.86 65.98 3kwq h ILE 51 Cb 1.07 0.00 -0.10 0.00 -0.74 0.00 0.00 36.82 37.04 3kwq h ILE 51 CO 0.10 0.00 0.04 0.03 0.00 0.00 0.00 178.15 178.31 3kwq h ARG 52 N -0.60 0.15 -0.06 2.37 3.08 -1.44 -1.64 114.38 116.24 3kwq h ARG 52 Ca -0.02 -0.01 0.03 0.00 0.07 0.00 0.00 59.98 60.06 3kwq h ARG 52 Cb 0.58 -0.03 -0.04 0.00 0.08 0.00 0.00 29.97 30.55 3kwq h ARG 52 CO -0.17 0.10 -0.17 -0.09 -1.07 0.00 0.00 179.97 178.56 3kwq h ARG 53 N 0.15 -0.24 0.00 0.04 2.43 -0.35 -2.56 114.38 113.84 3kwq h ARG 53 Ca 0.33 0.02 -0.09 0.00 -0.81 0.00 0.00 59.98 59.42 3kwq h ARG 53 Cb 0.53 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 30.12 3kwq h ARG 53 CO -0.50 -0.16 -0.45 1.88 -1.51 0.00 0.00 179.97 179.23 3kwq h TYR 54 N -0.25 0.00 0.00 2.20 0.99 -0.41 -2.78 116.97 116.72 3kwq h TYR 54 Ca 0.07 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.80 3kwq h TYR 54 Cb 0.35 0.00 0.00 0.00 1.00 0.00 0.00 36.73 38.08 3kwq h TYR 54 CO -0.25 0.45 0.00 1.04 -0.00 0.00 0.00 178.16 179.40 3kwq n GLN 55 N -3.47 0.21 0.13 4.88 6.02 -0.65 -2.85 117.38 121.65 3kwq n GLN 55 Ca 0.00 0.24 0.12 0.00 -0.01 0.00 0.00 57.00 57.35 3kwq n GLN 55 Cb 0.59 -1.78 0.10 0.00 1.02 0.00 0.00 30.24 30.17 3kwq n GLN 55 CO 0.00 0.00 0.00 0.93 -1.01 0.00 0.00 177.06 176.98 3kwq h GLU 56 N 0.00 0.00 -5.71 -1.09 5.08 -1.17 -3.47 114.58 108.23 3kwq h GLU 56 Ca 0.00 0.00 -0.61 0.00 -1.00 0.00 0.00 59.36 57.75 3kwq h GLU 56 Cb 0.61 0.00 -0.10 0.00 0.50 0.00 0.00 28.75 29.76 3kwq h GLU 56 CO 0.00 0.00 -0.51 -1.54 -1.00 0.00 0.00 179.01 175.96 3kwq s SER 57 N -5.34 4.23 -0.05 1.42 1.04 -1.13 -5.08 113.70 108.78 3kwq s SER 57 Ca 0.03 -1.28 0.04 0.00 0.48 0.00 0.00 55.95 55.22 3kwq s SER 57 Cb 0.09 -0.19 -0.06 0.00 0.10 0.00 0.00 66.02 65.96 3kwq s SER 57 CO 0.74 -0.63 0.00 0.35 0.98 0.00 0.00 173.24 174.68 3kwq n THR 58 N -1.21 0.36 -1.17 2.02 -2.24 -1.26 -4.95 114.28 105.82 3kwq n THR 58 Ca -0.05 -0.20 -0.37 0.00 -2.27 0.00 0.00 64.05 61.16 3kwq n THR 58 Cb 0.66 -0.84 0.01 0.00 -2.10 0.00 0.00 70.33 68.06 3kwq n THR 58 CO 0.00 0.00 0.00 -1.84 -0.57 0.00 0.00 175.07 172.66 3kwq n GLU 59 N -2.29 0.00 -2.10 -0.78 0.00 -1.26 -4.84 120.64 109.36 3kwq n GLU 59 Ca -0.09 0.00 -0.41 0.00 0.00 0.00 0.00 57.16 56.66 3kwq n GLU 59 Cb 0.66 -0.93 -0.02 0.00 0.00 0.00 0.00 31.44 31.15 3kwq n GLU 59 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.13 176.62 3kwq s LEU 60 N 4.59 4.42 0.00 -1.84 1.43 -1.26 -4.96 118.68 121.06 3kwq s LEU 60 Ca 0.53 2.68 0.26 0.00 -1.03 0.00 0.00 54.13 56.57 3kwq s LEU 60 Cb -0.48 -3.64 0.61 0.00 0.03 0.00 0.00 46.19 42.71 3kwq s LEU 60 CO 0.61 -0.56 1.48 0.18 0.23 0.00 0.00 176.35 178.29 3kwq n LEU 61 N 1.09 1.34 -4.46 1.79 4.77 -1.26 -4.86 117.00 115.40 3kwq n LEU 61 Ca 0.01 -0.41 -0.35 0.00 -0.03 0.00 0.00 56.01 55.23 3kwq n LEU 61 Cb 0.42 -0.08 -0.12 0.00 -2.33 0.00 0.00 43.42 41.30 3kwq n LEU 61 CO 0.59 0.25 -0.31 -0.63 -1.33 0.00 0.00 177.39 175.96 3kwq s ILE 62 N -2.43 4.11 -0.41 -0.08 1.01 -1.26 -5.03 121.20 117.10 3kwq s ILE 62 Ca 0.25 -0.26 -0.45 0.00 0.00 0.00 0.00 60.65 60.18 3kwq s ILE 62 Cb 0.19 -2.87 -0.20 0.00 0.01 0.00 0.00 42.46 39.59 3kwq s ILE 62 CO 0.51 0.41 1.54 0.54 0.00 0.00 0.00 174.94 177.93 3kwq n ARG 63 N 4.33 0.09 0.25 2.79 5.12 -1.26 -4.83 116.66 123.14 3kwq n ARG 63 Ca -0.17 0.03 -0.16 0.00 -1.93 0.00 0.00 57.85 55.62 3kwq n ARG 63 Cb 0.52 -1.55 -0.09 0.00 -1.16 0.00 0.00 32.46 30.18 3kwq n ARG 63 CO 0.00 0.00 0.00 0.87 -1.93 0.00 0.00 177.63 176.57 3kwq h LYS 64 N 4.88 -0.85 -0.28 5.56 1.57 -1.95 -2.75 116.57 122.74 3kwq h LYS 64 Ca -0.45 0.06 0.07 0.00 -1.87 0.00 0.00 60.65 58.45 3kwq h LYS 64 Cb 1.37 0.19 -0.08 0.00 0.08 0.00 0.00 32.23 33.80 3kwq h LYS 64 CO 0.93 -0.57 -0.26 1.25 -0.57 0.00 0.00 179.45 180.24 3kwq h LEU 65 N -0.88 -0.84 -1.78 2.94 5.85 -1.99 -0.06 115.31 118.54 3kwq h LEU 65 Ca -0.05 0.15 0.06 0.00 0.84 0.00 0.00 57.88 58.88 3kwq h LEU 65 Cb 0.78 0.40 -0.02 0.00 0.37 0.00 0.00 40.66 42.18 3kwq h LEU 65 CO -0.08 -0.29 0.26 -0.65 -0.34 0.00 0.00 178.44 177.34 3kwq h PRO 66 N -0.25 0.26 -0.22 5.25 0.11 -1.94 -0.44 132.00 134.77 3kwq h PRO 66 Ca 0.15 -0.02 -0.12 0.00 0.11 0.00 0.00 66.00 66.12 3kwq h PRO 66 Cb 0.48 -0.06 -0.00 0.00 0.11 0.00 0.00 31.00 31.53 3kwq h PRO 66 CO -0.43 0.17 -0.33 0.35 -0.21 0.00 0.00 178.00 177.55 3kwq h PHE 67 N 0.27 0.76 -0.93 0.65 3.57 -0.99 -2.53 116.94 117.73 3kwq h PHE 67 Ca 0.17 -0.26 0.03 0.00 3.53 0.00 0.00 57.97 61.44 3kwq h PHE 67 Cb 0.34 -0.15 -0.05 0.00 2.79 0.00 0.00 35.95 38.88 3kwq h PHE 67 CO -0.00 1.00 0.61 0.37 -2.23 0.00 0.00 178.31 178.06 3kwq h GLN 68 N 0.31 1.16 -0.18 1.11 4.15 0.52 -0.99 115.11 121.20 3kwq h GLN 68 Ca 0.02 -0.07 -0.11 0.00 0.77 0.00 0.00 58.65 59.27 3kwq h GLN 68 Cb 0.92 -0.26 -0.01 0.00 0.21 0.00 0.00 27.48 28.33 3kwq h GLN 68 CO 0.08 0.77 -0.35 0.00 -1.93 0.00 0.00 178.83 177.39 3kwq h ARG 69 N 1.20 0.37 -0.23 1.69 3.08 -1.10 -1.66 114.38 117.73 3kwq h ARG 69 Ca 0.36 -0.16 -0.06 0.00 0.07 0.00 0.00 59.98 60.19 3kwq h ARG 69 Cb -0.02 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.00 3kwq h ARG 69 CO -0.10 0.68 -0.11 1.25 -1.07 0.00 0.00 179.97 180.62 3kwq h LEU 70 N 0.32 0.36 -0.16 3.04 5.85 -0.79 0.77 115.31 124.70 3kwq h LEU 70 Ca 0.04 -0.08 -0.12 0.00 0.84 0.00 0.00 57.88 58.56 3kwq h LEU 70 Cb 0.77 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.71 3kwq h LEU 70 CO 0.06 0.51 -0.36 0.58 -0.34 0.00 0.00 178.44 178.89 3kwq h VAL 71 N 0.36 1.35 0.00 1.05 2.07 -0.71 -1.61 116.25 118.75 3kwq h VAL 71 Ca 0.07 -1.62 -0.11 0.00 0.82 0.00 0.00 66.70 65.86 3kwq h VAL 71 Cb 0.42 1.97 -0.02 0.00 -1.52 0.00 0.00 31.29 32.14 3kwq h VAL 71 CO 0.02 0.49 -0.55 0.03 0.02 0.00 0.00 177.57 177.59 3kwq h ARG 72 N 0.17 0.00 0.27 1.57 3.08 -0.70 -1.21 114.38 117.57 3kwq h ARG 72 Ca 0.00 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.04 3kwq h ARG 72 Cb 0.96 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.02 3kwq h ARG 72 CO 0.08 0.55 -0.13 1.49 -1.07 0.00 0.00 179.97 180.88 3kwq h GLU 73 N 0.00 -0.35 -0.69 0.04 4.81 0.66 -0.69 114.58 118.37 3kwq h GLU 73 Ca -0.01 0.02 -0.05 0.00 -0.13 0.00 0.00 59.36 59.20 3kwq h GLU 73 Cb 1.02 0.08 -0.03 0.00 0.63 0.00 0.00 28.75 30.45 3kwq h GLU 73 CO 0.07 -0.02 0.23 0.82 -0.73 0.00 0.00 179.01 179.37 3kwq h ILE 74 N -0.74 1.25 -0.13 2.32 2.04 -1.26 -2.83 117.51 118.16 3kwq h ILE 74 Ca -0.04 -0.84 -0.04 0.00 1.00 0.00 0.00 64.86 64.95 3kwq h ILE 74 Cb 0.49 0.48 -0.00 0.00 -0.74 0.00 0.00 36.82 37.05 3kwq h ILE 74 CO 0.06 0.33 -0.07 0.00 0.00 0.00 0.00 178.15 178.47 3kwq h ALA 75 N 1.24 0.18 -0.99 1.87 0.00 -1.25 -2.99 119.26 117.32 3kwq h ALA 75 Ca 0.23 -0.27 0.18 0.00 0.00 0.00 0.00 54.91 55.04 3kwq h ALA 75 Cb 0.26 -0.04 -0.09 0.00 0.00 0.00 0.00 17.79 17.92 3kwq h ALA 75 CO -0.01 -0.02 0.61 0.37 0.00 0.00 0.00 179.25 180.21 3kwq h GLN 76 N -0.08 0.74 0.00 0.00 4.15 -1.01 0.43 115.11 119.34 3kwq h GLN 76 Ca 0.03 -0.04 0.00 0.00 0.77 0.00 0.00 58.65 59.40 3kwq h GLN 76 Cb 0.55 -0.17 0.00 0.00 0.21 0.00 0.00 27.48 28.07 3kwq h GLN 76 CO 0.02 0.49 0.00 -0.25 -1.93 0.00 0.00 178.83 177.16 3kwq n ASP 77 N -4.69 0.00 -0.10 -0.69 8.00 -1.08 -2.48 116.55 115.52 3kwq n ASP 77 Ca 0.22 -1.02 -0.14 0.00 0.71 0.00 0.00 54.79 54.56 3kwq n ASP 77 Cb 0.54 0.00 -0.09 0.00 -0.02 0.00 0.00 41.12 41.55 3kwq n ASP 77 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 3kwq n PHE 78 N -0.77 0.00 -3.60 1.24 0.99 0.15 -4.98 117.46 110.48 3kwq n PHE 78 Ca 0.09 0.00 -0.01 0.00 -0.00 0.00 0.00 57.45 57.53 3kwq n PHE 78 Cb 0.04 -0.75 -0.04 0.00 -1.00 0.00 0.00 39.48 37.72 3kwq n PHE 78 CO 0.00 0.00 0.00 0.21 -0.00 0.00 0.00 176.76 176.97 3kwq s LYS 79 N -2.39 0.53 0.67 -1.08 2.36 -0.83 -5.14 119.74 113.85 3kwq s LYS 79 Ca -0.26 1.25 -0.11 0.00 -2.55 0.00 0.00 55.97 54.29 3kwq s LYS 79 Cb 0.07 0.67 -0.01 0.00 -1.05 0.00 0.00 37.83 37.50 3kwq s LYS 79 CO 0.45 -0.17 1.06 0.95 1.55 0.00 0.00 175.35 179.19 3kwq s THR 80 N 2.59 4.16 -0.46 3.43 -4.23 -1.22 -4.34 115.64 115.57 3kwq s THR 80 Ca -0.06 0.70 -0.02 0.00 -1.18 0.00 0.00 61.69 61.13 3kwq s THR 80 Cb -0.10 -3.65 0.00 0.00 1.34 0.00 0.00 72.50 70.10 3kwq s THR 80 CO -0.19 -0.92 0.25 0.47 -0.54 0.00 0.00 174.62 173.69 3kwq n ASP 81 N -2.91 -3.09 -4.93 3.99 9.92 -1.26 -5.05 116.55 113.22 3kwq n ASP 81 Ca 0.07 -0.11 -0.27 0.00 -0.53 0.00 0.00 54.79 53.94 3kwq n ASP 81 Cb 0.55 -1.90 -0.03 0.00 -0.64 0.00 0.00 41.12 39.10 3kwq n ASP 81 CO 0.00 0.00 0.00 -0.76 0.13 0.00 0.00 177.20 176.57 3kwq s LEU 82 N -2.60 4.23 -0.01 0.64 1.43 -1.26 -5.10 118.68 115.99 3kwq s LEU 82 Ca 0.12 0.41 0.04 0.00 -1.03 0.00 0.00 54.13 53.67 3kwq s LEU 82 Cb -0.05 -3.17 -0.01 0.00 0.03 0.00 0.00 46.19 42.99 3kwq s LEU 82 CO 0.15 -0.04 -0.12 -0.13 0.23 0.00 0.00 176.35 176.44 3kwq s ARG 83 N -3.30 1.07 -0.11 1.70 0.52 -1.26 -5.09 118.95 112.48 3kwq s ARG 83 Ca 0.38 -0.44 0.02 0.00 -0.52 0.00 0.00 55.73 55.17 3kwq s ARG 83 Cb -0.11 -1.02 -0.00 0.00 0.52 0.00 0.00 34.95 34.33 3kwq s ARG 83 CO 0.29 0.25 -0.20 -0.06 0.02 0.00 0.00 175.30 175.60 3kwq s PHE 84 N -0.21 2.66 0.32 -0.53 0.40 -1.26 -5.09 117.98 114.27 3kwq s PHE 84 Ca 0.03 -0.94 -0.29 0.00 -0.60 0.00 0.00 56.93 55.13 3kwq s PHE 84 Cb -0.06 -1.77 -0.11 0.00 0.51 0.00 0.00 43.02 41.60 3kwq s PHE 84 CO -0.00 -0.37 1.47 -0.65 0.70 0.00 0.00 175.22 176.37 3kwq s GLN 85 N 0.40 4.19 0.49 0.44 -0.21 -1.26 -4.84 119.66 118.88 3kwq s GLN 85 Ca -0.15 2.45 0.29 0.00 0.02 0.00 0.00 55.36 57.97 3kwq s GLN 85 Cb -0.17 -3.03 1.38 0.00 1.00 0.00 0.00 33.01 32.19 3kwq s GLN 85 CO 0.07 -0.47 1.82 0.66 -2.12 0.00 0.00 175.29 175.24 3kwq h SER 86 N 4.02 0.15 1.72 5.90 4.64 -2.01 0.51 113.55 128.48 3kwq h SER 86 Ca -0.48 0.03 -0.02 0.00 -0.47 0.00 0.00 61.79 60.84 3kwq h SER 86 Cb 1.23 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.32 3kwq h SER 86 CO 0.71 0.03 -0.12 0.77 -0.87 0.00 0.00 176.83 177.36 3kwq h SER 87 N 0.14 0.00 -0.11 4.97 4.64 -2.00 -2.93 113.55 118.26 3kwq h SER 87 Ca 0.54 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.82 3kwq h SER 87 Cb 1.86 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.95 3kwq h SER 87 CO -0.10 0.12 -0.08 0.00 -0.87 0.00 0.00 176.83 175.90 3kwq h ALA 88 N 1.88 0.16 -0.46 5.18 0.00 -0.32 -2.63 119.26 123.07 3kwq h ALA 88 Ca -0.00 -0.28 -0.06 0.00 0.00 0.00 0.00 54.91 54.58 3kwq h ALA 88 Cb 1.01 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.74 3kwq h ALA 88 CO 0.02 -0.04 0.04 0.28 0.00 0.00 0.00 179.25 179.55 3kwq h VAL 89 N -0.13 1.22 -0.85 0.00 2.07 -1.52 -2.29 116.25 114.75 3kwq h VAL 89 Ca 0.02 -0.87 -0.02 0.00 0.82 0.00 0.00 66.70 66.64 3kwq h VAL 89 Cb 0.56 0.83 -0.04 0.00 -1.52 0.00 0.00 31.29 31.12 3kwq h VAL 89 CO 0.02 0.31 0.44 0.24 0.02 0.00 0.00 177.57 178.60 3kwq h MET 90 N 0.69 1.21 -0.55 1.57 2.86 -1.42 -2.43 114.93 116.87 3kwq h MET 90 Ca 0.14 -0.16 -0.04 0.00 -2.06 0.00 0.00 59.70 57.59 3kwq h MET 90 Cb 0.36 -0.23 -0.02 0.00 0.06 0.00 0.00 31.60 31.77 3kwq h MET 90 CO 0.01 0.91 0.19 0.00 1.06 0.00 0.00 176.91 179.07 3kwq h ALA 91 N 1.27 0.71 -0.27 6.32 0.00 -1.05 -0.95 119.26 125.30 3kwq h ALA 91 Ca 0.30 -0.18 0.03 0.00 0.00 0.00 0.00 54.91 55.05 3kwq h ALA 91 Cb 0.08 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 3kwq h ALA 91 CO -0.04 0.36 0.18 -0.07 0.00 0.00 0.00 179.25 179.68 3kwq h LEU 92 N 0.75 0.21 0.05 0.00 3.38 -1.16 -0.94 115.31 117.59 3kwq h LEU 92 Ca 0.18 -0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.14 3kwq h LEU 92 Cb 0.26 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 40.96 3kwq h LEU 92 CO -0.01 0.14 -0.02 -0.61 0.09 0.00 0.00 178.44 178.03 3kwq h GLN 93 N 0.24 -0.06 -0.69 1.13 4.15 -0.86 -0.74 115.11 118.26 3kwq h GLN 93 Ca 0.11 0.00 0.23 0.00 0.77 0.00 0.00 58.65 59.77 3kwq h GLN 93 Cb 0.15 0.01 -0.13 0.00 0.21 0.00 0.00 27.48 27.72 3kwq h GLN 93 CO -0.02 -0.04 0.15 0.39 -1.93 0.00 0.00 178.83 177.38 3kwq n GLU 94 N -2.49 -0.05 0.00 1.69 -0.58 -0.44 0.97 120.64 119.74 3kwq n GLU 94 Ca -0.01 1.01 -0.18 0.00 -0.42 0.00 0.00 57.16 57.56 3kwq n GLU 94 Cb 0.03 -1.68 -0.09 0.00 -0.57 0.00 0.00 31.44 29.13 3kwq n GLU 94 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3kwq h ALA 95 N 1.39 0.20 -0.20 0.62 0.00 -1.21 -1.88 119.26 118.17 3kwq h ALA 95 Ca 0.49 -0.63 -0.07 0.00 0.00 0.00 0.00 54.91 54.69 3kwq h ALA 95 Cb 1.14 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.95 3kwq h ALA 95 CO -0.61 0.63 -0.16 0.77 0.00 0.00 0.00 179.25 179.88 3kwq h SER 96 N 0.39 0.50 -0.57 0.00 0.02 0.22 -2.22 113.55 111.88 3kwq h SER 96 Ca -0.08 -0.45 -0.02 0.00 -0.84 0.00 0.00 61.79 60.39 3kwq h SER 96 Cb 1.50 -0.14 -0.03 0.00 0.14 0.00 0.00 62.40 63.87 3kwq h SER 96 CO 0.17 0.85 0.28 -0.33 -1.14 0.00 0.00 176.83 176.65 3kwq h GLU 97 N 0.15 0.82 -0.69 3.45 5.08 -0.72 -0.50 114.58 122.17 3kwq h GLU 97 Ca 0.04 -0.12 0.05 0.00 -1.00 0.00 0.00 59.36 58.33 3kwq h GLU 97 Cb 0.69 -0.15 -0.05 0.00 0.50 0.00 0.00 28.75 29.74 3kwq h GLU 97 CO 0.04 0.67 0.41 0.00 -1.00 0.00 0.00 179.01 179.13 3kwq h ALA 98 N 1.11 0.93 0.90 3.43 0.00 -1.31 -0.11 119.26 124.20 3kwq h ALA 98 Ca 0.20 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 55.06 3kwq h ALA 98 Cb 0.12 -0.17 0.01 0.00 0.00 0.00 0.00 17.79 17.75 3kwq h ALA 98 CO -0.02 0.12 -0.43 -0.92 0.00 0.00 0.00 179.25 178.00 3kwq h TYR 99 N 0.77 -1.12 -0.61 0.00 3.20 -0.75 -1.51 116.97 116.95 3kwq h TYR 99 Ca 0.30 -0.03 0.13 0.00 3.14 0.00 0.00 58.73 62.27 3kwq h TYR 99 Cb 0.13 0.37 -0.10 0.00 1.54 0.00 0.00 36.73 38.67 3kwq h TYR 99 CO -0.06 -0.69 0.02 -0.07 -1.64 0.00 0.00 178.16 175.72 3kwq h LEU 100 N -1.23 -0.23 -0.38 2.82 3.38 -0.95 0.30 115.31 119.02 3kwq h LEU 100 Ca -0.12 0.15 0.06 0.00 0.09 0.00 0.00 57.88 58.05 3kwq h LEU 100 Cb 0.92 0.25 -0.05 0.00 0.09 0.00 0.00 40.66 41.87 3kwq h LEU 100 CO 0.20 -0.10 0.07 0.58 0.09 0.00 0.00 178.44 179.29 3kwq h VAL 101 N 0.14 0.80 0.00 1.22 2.07 -0.92 0.13 116.25 119.69 3kwq h VAL 101 Ca 0.32 -0.07 -0.03 0.00 0.82 0.00 0.00 66.70 67.75 3kwq h VAL 101 Cb 0.51 0.59 -0.00 0.00 -1.52 0.00 0.00 31.29 30.87 3kwq h VAL 101 CO -0.51 0.04 -0.13 0.00 0.02 0.00 0.00 177.57 176.99 3kwq h ALA 102 N 1.29 1.01 -0.27 1.67 0.00 -0.07 -2.83 119.26 120.06 3kwq h ALA 102 Ca 0.18 -0.12 -0.16 0.00 0.00 0.00 0.00 54.91 54.81 3kwq h ALA 102 Cb 0.22 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 3kwq h ALA 102 CO -0.25 0.17 -0.49 1.25 0.00 0.00 0.00 179.25 179.93 3kwq h LEU 103 N 0.00 0.81 0.03 0.00 5.85 0.21 -3.08 115.31 119.13 3kwq h LEU 103 Ca -0.00 -0.41 -0.00 0.00 0.84 0.00 0.00 57.88 58.31 3kwq h LEU 103 Cb 0.68 -0.23 0.00 0.00 0.37 0.00 0.00 40.66 41.48 3kwq h LEU 103 CO 0.02 1.16 -0.02 -0.26 -0.34 0.00 0.00 178.44 179.00 3kwq h PHE 104 N 0.58 -0.04 -0.79 1.25 0.05 -0.80 -1.29 116.94 115.91 3kwq h PHE 104 Ca 0.03 -0.00 0.16 0.00 3.82 0.00 0.00 57.97 61.98 3kwq h PHE 104 Cb 1.06 0.01 -0.15 0.00 2.00 0.00 0.00 35.95 38.87 3kwq h PHE 104 CO 0.06 0.27 -0.17 0.93 -0.18 0.00 0.00 178.31 179.22 3kwq h GLU 105 N -0.36 0.01 -0.15 1.51 5.08 -1.50 1.52 114.58 120.69 3kwq h GLU 105 Ca -0.00 -0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 58.27 3kwq h GLU 105 Cb 0.33 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.57 3kwq h GLU 105 CO 0.01 0.01 -0.30 -0.44 -1.00 0.00 0.00 179.01 177.28 3kwq h ASP 106 N 0.01 0.29 0.74 1.42 3.32 -1.44 0.06 116.42 120.81 3kwq h ASP 106 Ca 0.39 -0.10 -0.04 0.00 0.02 0.00 0.00 57.03 57.30 3kwq h ASP 106 Cb 0.61 -0.08 0.01 0.00 0.22 0.00 0.00 39.33 40.09 3kwq h ASP 106 CO -0.80 0.59 -0.35 0.74 -1.72 0.00 0.00 179.24 177.70 3kwq h THR 107 N 0.25 0.00 -0.94 0.35 2.02 0.18 -1.87 112.91 112.91 3kwq h THR 107 Ca 0.04 -0.28 0.26 0.00 0.77 0.00 0.00 66.41 67.20 3kwq h THR 107 Cb 0.66 0.00 -0.14 0.00 -1.74 0.00 0.00 68.15 66.93 3kwq h THR 107 CO 0.05 0.00 0.41 -1.13 0.37 0.00 0.00 175.52 175.22 3kwq h ASN 108 N -1.27 0.30 -0.21 4.18 -1.24 0.19 1.23 115.58 118.76 3kwq h ASN 108 Ca -0.10 0.18 -0.05 0.00 0.71 0.00 0.00 56.30 57.04 3kwq h ASN 108 Cb 0.76 0.18 -0.02 0.00 0.73 0.00 0.00 38.32 39.97 3kwq h ASN 108 CO 0.17 -0.10 -0.02 -0.07 -1.29 0.00 0.00 177.43 176.12 3kwq h LEU 109 N 0.31 0.48 -1.11 0.34 3.38 -0.87 -2.11 115.31 115.74 3kwq h LEU 109 Ca 0.63 -0.09 -0.05 0.00 0.09 0.00 0.00 57.88 58.45 3kwq h LEU 109 Cb 1.31 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.93 3kwq h LEU 109 CO -0.60 0.57 -0.24 0.00 0.09 0.00 0.00 178.44 178.25 3kwq h ALA 111 N 1.76 0.17 -0.86 0.00 0.00 -0.97 -3.24 119.26 116.13 3kwq h ALA 111 Ca -0.00 -1.03 0.23 0.00 0.00 0.00 0.00 54.91 54.10 3kwq h ALA 111 Cb 0.76 0.47 -0.05 0.00 0.00 0.00 0.00 17.79 18.97 3kwq h ALA 111 CO 0.03 0.69 0.60 0.82 0.00 0.00 0.00 179.25 181.38 3kwq h ILE 112 N -0.55 0.62 -0.18 0.00 2.04 -1.40 0.56 117.51 118.59 3kwq h ILE 112 Ca -0.27 -0.06 -0.10 0.00 1.00 0.00 0.00 64.86 65.43 3kwq h ILE 112 Cb 1.56 0.44 -0.01 0.00 -0.74 0.00 0.00 36.82 38.07 3kwq h ILE 112 CO -0.01 0.03 -0.33 -0.74 0.00 0.00 0.00 178.15 177.11 3kwq h HIS 113 N 0.17 0.42 -0.18 1.37 2.76 -1.47 -1.12 115.15 117.10 3kwq h HIS 113 Ca 0.43 -0.10 0.00 0.00 -2.20 0.00 0.00 60.37 58.50 3kwq h HIS 113 Cb 1.42 -0.10 0.00 0.00 1.55 0.00 0.00 27.41 30.28 3kwq h HIS 113 CO -0.00 0.66 0.00 0.00 -1.30 0.00 0.00 177.93 177.29 3kwq n ALA 114 N -2.48 2.51 -2.34 5.26 0.00 0.19 -4.90 120.51 118.74 3kwq n ALA 114 Ca -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 53.44 52.95 3kwq n ALA 114 Cb 0.44 -1.07 0.03 0.00 0.00 0.00 0.00 19.45 18.84 3kwq n ALA 114 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3kwq n LYS 115 N 0.10 -1.02 -3.27 0.00 5.02 -0.42 -5.06 118.16 113.50 3kwq n LYS 115 Ca 0.12 0.52 -0.11 0.00 -2.02 0.00 0.00 58.31 56.83 3kwq n LYS 115 Cb 0.23 -3.62 -0.03 0.00 -0.02 0.00 0.00 35.03 31.60 3kwq n LYS 115 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3kwq n ARG 116 N -2.18 0.41 0.00 1.97 1.74 -0.85 -4.98 116.66 112.77 3kwq n ARG 116 Ca -0.03 -1.97 0.00 0.00 -0.77 0.00 0.00 57.85 55.08 3kwq n ARG 116 Cb 0.55 1.81 0.00 0.00 -1.02 0.00 0.00 32.46 33.79 3kwq n ARG 116 CO 0.00 0.00 0.00 1.33 -1.52 0.00 0.00 177.63 177.44 3kwq n VAL 117 N -0.40 0.00 -3.27 1.55 0.24 -1.26 -3.85 118.33 111.34 3kwq n VAL 117 Ca 0.02 0.00 -0.43 0.00 -2.04 0.00 0.00 64.34 61.89 3kwq n VAL 117 Cb 0.39 1.25 -0.08 0.00 -1.47 0.00 0.00 33.84 33.93 3kwq n VAL 117 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 3kwq s THR 118 N 0.00 5.03 0.19 3.34 2.01 -1.26 -5.03 115.64 119.93 3kwq s THR 118 Ca 0.00 -0.20 -0.30 0.00 0.31 0.00 0.00 61.69 61.50 3kwq s THR 118 Cb 0.00 -4.06 -0.08 0.00 0.01 0.00 0.00 72.50 68.37 3kwq s THR 118 CO 0.00 -0.44 1.05 0.27 -0.69 0.00 0.00 174.62 174.81 3kwq s ILE 119 N 2.29 3.95 0.30 1.82 -4.36 -1.26 -4.93 121.20 119.01 3kwq s ILE 119 Ca 0.15 1.76 0.08 0.00 -0.26 0.00 0.00 60.65 62.37 3kwq s ILE 119 Cb -0.16 -4.12 -0.06 0.00 1.25 0.00 0.00 42.46 39.37 3kwq s ILE 119 CO 0.15 0.34 -0.08 -0.04 0.24 0.00 0.00 174.94 175.55 3kwq s MET 120 N -0.63 1.65 0.22 0.37 -1.94 -1.26 -5.02 119.30 112.69 3kwq s MET 120 Ca 0.47 -1.84 -0.11 0.00 -1.71 0.00 0.00 55.69 52.50 3kwq s MET 120 Cb -0.28 -1.37 0.30 0.00 2.01 0.00 0.00 34.83 35.49 3kwq s MET 120 CO 0.35 0.08 1.64 -1.35 -0.01 0.00 0.00 175.02 175.72 3kwq h PRO 121 N 2.19 0.05 -0.12 2.03 0.11 -2.00 0.39 132.00 134.64 3kwq h PRO 121 Ca -0.41 -0.00 0.04 0.00 0.11 0.00 0.00 66.00 65.74 3kwq h PRO 121 Cb 1.24 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 32.33 3kwq h PRO 121 CO 0.68 0.04 0.31 1.57 -0.21 0.00 0.00 178.00 180.39 3kwq h LYS 122 N 0.06 0.00 0.16 1.05 2.10 -1.98 0.17 116.57 118.13 3kwq h LYS 122 Ca 0.34 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.98 3kwq h LYS 122 Cb 0.55 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.88 3kwq h LYS 122 CO -0.62 0.00 -0.08 -0.44 -2.00 0.00 0.00 179.45 176.31 3kwq h ASP 123 N 0.00 -0.19 -0.86 7.07 3.32 -0.60 -1.06 116.42 124.11 3kwq h ASP 123 Ca 0.06 -0.35 0.14 0.00 0.02 0.00 0.00 57.03 56.90 3kwq h ASP 123 Cb 0.68 0.05 -0.09 0.00 0.22 0.00 0.00 39.33 40.18 3kwq h ASP 123 CO -0.00 0.37 0.46 0.40 -1.72 0.00 0.00 179.24 178.74 3kwq h ILE 124 N -0.87 0.75 -0.50 0.35 2.04 -0.88 -0.32 117.51 118.09 3kwq h ILE 124 Ca -0.02 -0.23 -0.04 0.00 1.00 0.00 0.00 64.86 65.58 3kwq h ILE 124 Cb 0.52 0.03 -0.02 0.00 -0.74 0.00 0.00 36.82 36.61 3kwq h ILE 124 CO 0.04 0.12 0.16 1.56 0.00 0.00 0.00 178.15 180.03 3kwq h GLN 125 N 0.66 0.73 -0.18 2.37 4.20 -0.70 -1.20 115.11 120.98 3kwq h GLN 125 Ca 0.46 -0.12 -0.15 0.00 0.06 0.00 0.00 58.65 58.90 3kwq h GLN 125 Cb 0.63 -0.12 0.00 0.00 0.30 0.00 0.00 27.48 28.29 3kwq h GLN 125 CO -0.35 0.63 -0.48 1.25 -0.67 0.00 0.00 178.83 179.22 3kwq h LEU 126 N 0.72 0.74 -0.39 1.46 5.85 0.28 -1.93 115.31 122.03 3kwq h LEU 126 Ca 0.17 -0.58 -0.01 0.00 0.84 0.00 0.00 57.88 58.30 3kwq h LEU 126 Cb 0.20 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.00 3kwq h LEU 126 CO -0.01 1.18 0.22 0.00 -0.34 0.00 0.00 178.44 179.49 3kwq h ALA 127 N 0.58 0.50 -0.71 1.25 0.00 -1.12 -0.44 119.26 119.32 3kwq h ALA 127 Ca -0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 3kwq h ALA 127 Cb 1.09 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.69 3kwq h ALA 127 CO 0.10 0.03 0.40 0.00 0.00 0.00 0.00 179.25 179.78 3kwq h ARG 128 N 0.51 0.97 0.00 0.00 3.08 -1.19 -0.26 114.38 117.49 3kwq h ARG 128 Ca 0.14 -0.10 0.00 0.00 0.07 0.00 0.00 59.98 60.09 3kwq h ARG 128 Cb 0.06 -0.20 0.00 0.00 0.08 0.00 0.00 29.97 29.91 3kwq h ARG 128 CO -0.02 0.71 0.00 -2.13 -1.07 0.00 0.00 179.97 177.45 3kwq n ARG 129 N -4.37 0.00 -0.33 0.04 0.63 -0.73 -0.99 116.66 110.91 3kwq n ARG 129 Ca 0.07 0.49 0.23 0.00 -0.92 0.00 0.00 57.85 57.72 3kwq n ARG 129 Cb 0.09 -1.37 0.43 0.00 0.45 0.00 0.00 32.46 32.07 3kwq n ARG 129 CO 0.00 0.00 0.00 0.82 -2.51 0.00 0.00 177.63 175.94 3kwq h ILE 130 N 0.00 0.01 0.00 5.15 2.04 -1.08 0.46 117.51 124.09 3kwq h ILE 130 Ca 0.00 -0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.86 3kwq h ILE 130 Cb 0.00 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.08 3kwq h ILE 130 CO 0.00 0.00 0.00 0.03 0.00 0.00 0.00 178.15 178.18 3kwq h ARG 131 N 0.01 0.00 0.00 2.37 3.08 -0.99 -3.45 114.38 115.40 3kwq h ARG 131 Ca 0.72 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.77 3kwq h ARG 131 Cb 1.72 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.77 3kwq h ARG 131 CO -0.85 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 178.46 3kwq n GLY 132 N -1.07 0.80 0.75 0.04 0.00 0.16 -4.93 105.19 100.93 3kwq n GLY 132 Ca -0.02 -0.47 0.12 0.00 0.00 0.00 0.00 46.02 45.65 3kwq n GLY 132 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3kwq n GLU 133 N -2.26 2.00 0.00 1.61 1.02 -0.16 -4.56 120.64 118.30 3kwq n GLU 133 Ca 0.00 -1.49 0.00 0.00 -0.02 0.00 0.00 57.16 55.65 3kwq n GLU 133 Cb 0.03 -1.45 0.00 0.00 -0.02 0.00 0.00 31.44 29.99 3kwq n GLU 133 CO 0.00 0.00 0.00 2.89 1.18 0.00 0.00 177.13 181.20 3kwq n ARG 134 N 0.74 0.00 0.00 3.49 1.85 -1.24 -4.93 116.66 116.58 3kwq n ARG 134 Ca 0.17 0.00 0.12 0.00 -1.00 0.00 0.00 57.85 57.14 3kwq n ARG 134 Cb 0.45 0.00 0.72 0.00 -1.05 0.00 0.00 32.46 32.58 3kwq n ARG 134 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62