#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 3.34 -0.02 0.54 2.46 -1.26 -5.08 115.29 115.28 3kwq s HIS 39 Ca 0.00 0.49 -0.00 0.00 0.47 0.00 0.00 55.06 56.02 3kwq s HIS 39 Cb 0.00 -2.47 0.02 0.00 -0.13 0.00 0.00 32.58 30.00 3kwq s HIS 39 CO 0.00 -0.03 0.03 0.50 -2.47 0.00 0.00 174.74 172.77 3kwq s ARG 40 N 1.37 -0.02 0.17 2.88 3.52 -1.26 -5.15 118.95 120.46 3kwq s ARG 40 Ca 0.16 0.14 -0.24 0.00 -0.13 0.00 0.00 55.73 55.66 3kwq s ARG 40 Cb -0.15 -0.16 -0.08 0.00 -1.56 0.00 0.00 34.95 33.00 3kwq s ARG 40 CO 0.07 -0.11 0.75 0.71 -0.81 0.00 0.00 175.30 175.91 3kwq s TYR 41 N 0.72 3.86 0.49 5.12 4.12 -1.26 -5.05 117.35 125.36 3kwq s TYR 41 Ca -0.06 1.56 -0.21 0.00 0.02 0.00 0.00 57.07 58.39 3kwq s TYR 41 Cb -0.09 -2.72 -0.07 0.00 -1.52 0.00 0.00 41.96 37.56 3kwq s TYR 41 CO -0.02 0.50 1.09 1.03 0.02 0.00 0.00 175.55 178.16 3kwq s ARG 42 N -1.27 3.68 -0.11 -0.62 0.52 -1.26 -4.91 118.95 114.98 3kwq s ARG 42 Ca 0.36 1.52 -0.35 0.00 -0.52 0.00 0.00 55.73 56.74 3kwq s ARG 42 Cb -0.22 -2.15 -0.12 0.00 0.52 0.00 0.00 34.95 32.98 3kwq s ARG 42 CO 0.25 -0.56 1.88 -2.30 0.02 0.00 0.00 175.30 174.59 3kwq n PRO 43 N -0.92 2.09 0.00 3.54 -0.02 -1.26 -1.41 135.00 137.02 3kwq n PRO 43 Ca 0.09 0.77 0.00 0.00 -2.02 0.00 0.00 63.50 62.34 3kwq n PRO 43 Cb 0.51 -2.61 0.00 0.00 -0.02 0.00 0.00 33.50 31.38 3kwq n PRO 43 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kwq n GLY 44 N 4.45 1.72 0.17 -1.23 0.00 -1.26 -4.90 105.19 104.14 3kwq n GLY 44 Ca 0.23 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.29 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 1.02 0.13 2.61 2.02 -1.60 0.35 112.91 117.43 3kwq h THR 45 Ca 0.00 -1.83 -0.33 0.00 0.77 0.00 0.00 66.41 65.02 3kwq h THR 45 Cb 0.00 2.09 -0.01 0.00 -1.74 0.00 0.00 68.15 68.49 3kwq h THR 45 CO 0.00 0.46 -1.71 0.58 0.37 0.00 0.00 175.52 175.22 3kwq h VAL 46 N 0.00 0.94 0.71 3.16 2.07 -1.91 -3.21 116.25 118.02 3kwq h VAL 46 Ca -0.00 -2.61 -0.03 0.00 0.82 0.00 0.00 66.70 64.88 3kwq h VAL 46 Cb 1.05 2.67 -0.00 0.00 -1.52 0.00 0.00 31.29 33.49 3kwq h VAL 46 CO 0.06 0.82 -0.44 0.00 0.02 0.00 0.00 177.57 178.03 3kwq h ALA 47 N 0.34 -1.12 -0.88 1.67 0.00 -1.88 -0.54 119.26 116.85 3kwq h ALA 47 Ca -0.32 -0.22 0.26 0.00 0.00 0.00 0.00 54.91 54.63 3kwq h ALA 47 Cb 2.05 0.54 -0.04 0.00 0.00 0.00 0.00 17.79 20.34 3kwq h ALA 47 CO 0.14 -1.15 0.64 1.25 0.00 0.00 0.00 179.25 180.14 3kwq h LEU 48 N -1.08 0.00 0.00 0.00 5.85 -1.07 0.58 115.31 119.59 3kwq h LEU 48 Ca -0.09 0.00 -0.16 0.00 0.84 0.00 0.00 57.88 58.47 3kwq h LEU 48 Cb 0.87 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.88 3kwq h LEU 48 CO 0.09 0.00 -0.79 0.08 -0.34 0.00 0.00 178.44 177.49 3kwq h ARG 49 N 0.00 0.00 -0.07 1.25 0.11 -1.32 -2.93 114.38 111.42 3kwq h ARG 49 Ca 0.42 0.00 -0.03 0.00 0.10 0.00 0.00 59.98 60.47 3kwq h ARG 49 Cb 1.70 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 32.78 3kwq h ARG 49 CO -0.00 0.68 -0.07 0.93 0.10 0.00 0.00 179.97 181.60 3kwq h GLU 50 N 0.00 0.18 -0.50 0.08 5.08 0.17 -0.55 114.58 119.04 3kwq h GLU 50 Ca -0.02 -0.10 0.10 0.00 -1.00 0.00 0.00 59.36 58.34 3kwq h GLU 50 Cb 1.57 0.00 -0.09 0.00 0.50 0.00 0.00 28.75 30.73 3kwq h GLU 50 CO 0.09 0.62 -0.07 0.82 -1.00 0.00 0.00 179.01 179.46 3kwq h ILE 51 N -0.25 0.54 -0.36 3.13 2.04 -1.22 0.22 117.51 121.62 3kwq h ILE 51 Ca 0.01 -0.01 0.04 0.00 1.00 0.00 0.00 64.86 65.89 3kwq h ILE 51 Cb 0.59 0.50 -0.04 0.00 -0.74 0.00 0.00 36.82 37.13 3kwq h ILE 51 CO 0.02 0.01 0.14 0.03 0.00 0.00 0.00 178.15 178.34 3kwq h ARG 52 N 0.04 0.29 0.06 2.37 2.47 -1.42 -1.64 114.38 116.55 3kwq h ARG 52 Ca 0.24 -0.02 0.02 0.00 -1.26 0.00 0.00 59.98 58.97 3kwq h ARG 52 Cb 0.38 -0.06 -0.03 0.00 -1.65 0.00 0.00 29.97 28.60 3kwq h ARG 52 CO -0.47 0.19 -0.18 -0.09 0.56 0.00 0.00 179.97 179.98 3kwq h ARG 53 N 0.30 -0.31 0.00 0.04 2.43 0.96 -3.09 114.38 114.70 3kwq h ARG 53 Ca 0.16 0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.35 3kwq h ARG 53 Cb 0.12 0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.74 3kwq h ARG 53 CO -0.15 -0.21 0.00 1.88 -1.51 0.00 0.00 179.97 179.98 3kwq h TYR 54 N -0.32 0.00 -0.00 2.20 -1.99 -0.59 -2.92 116.97 113.35 3kwq h TYR 54 Ca 0.04 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.77 3kwq h TYR 54 Cb 0.36 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.09 3kwq h TYR 54 CO -0.20 0.00 -0.20 1.04 -0.00 0.00 0.00 178.16 178.80 3kwq n GLN 55 N -2.63 0.13 0.03 4.88 6.02 -0.63 -3.33 117.38 121.86 3kwq n GLN 55 Ca 0.04 -0.04 0.05 0.00 -0.01 0.00 0.00 57.00 57.04 3kwq n GLN 55 Cb 0.43 -1.50 -0.08 0.00 1.02 0.00 0.00 30.24 30.11 3kwq n GLN 55 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 3kwq n GLU 56 N -1.40 0.63 -4.05 -1.09 1.02 -1.11 -4.94 120.64 109.70 3kwq n GLU 56 Ca 0.08 0.08 -0.22 0.00 -0.02 0.00 0.00 57.16 57.08 3kwq n GLU 56 Cb 0.33 -1.73 -0.04 0.00 -0.02 0.00 0.00 31.44 29.98 3kwq n GLU 56 CO 0.00 0.00 0.00 -1.54 1.18 0.00 0.00 177.13 176.77 3kwq s SER 57 N -5.35 5.63 0.00 1.62 1.04 -1.18 -5.03 113.70 110.44 3kwq s SER 57 Ca -0.04 -0.22 0.04 0.00 0.48 0.00 0.00 55.95 56.21 3kwq s SER 57 Cb 0.10 -1.43 0.01 0.00 0.10 0.00 0.00 66.02 64.80 3kwq s SER 57 CO 0.83 -0.08 0.50 0.35 0.98 0.00 0.00 173.24 175.82 3kwq n THR 58 N -1.24 0.00 -1.37 2.02 -2.24 -1.26 -4.93 114.28 105.27 3kwq n THR 58 Ca -0.07 -0.47 -0.36 0.00 -2.27 0.00 0.00 64.05 60.88 3kwq n THR 58 Cb 0.58 1.07 0.09 0.00 -2.10 0.00 0.00 70.33 69.96 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 -0.14 0.53 -2.28 -0.78 -0.00 -1.26 -4.94 120.64 111.77 3kwq n GLU 59 Ca 0.02 0.24 -0.39 0.00 -0.00 0.00 0.00 57.16 57.03 3kwq n GLU 59 Cb 0.10 -2.24 -0.02 0.00 -0.00 0.00 0.00 31.44 29.28 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 -3.22 4.23 -0.02 -1.84 1.43 -1.26 -4.97 118.68 113.03 3kwq s LEU 60 Ca 0.74 2.38 0.21 0.00 -1.03 0.00 0.00 54.13 56.43 3kwq s LEU 60 Cb -0.35 -3.97 -0.28 0.00 0.03 0.00 0.00 46.19 41.63 3kwq s LEU 60 CO 0.50 -0.65 0.66 0.18 0.23 0.00 0.00 176.35 177.28 3kwq n LEU 61 N 0.19 0.47 -4.89 1.79 4.77 -1.26 -4.92 117.00 113.16 3kwq n LEU 61 Ca 0.04 -0.24 -0.34 0.00 -0.03 0.00 0.00 56.01 55.43 3kwq n LEU 61 Cb 0.46 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.50 3kwq n LEU 61 CO 0.52 0.12 -0.06 -0.63 -1.33 0.00 0.00 177.39 176.01 3kwq s ILE 62 N -3.22 5.30 -0.19 -0.08 1.01 -1.26 -5.04 121.20 117.73 3kwq s ILE 62 Ca -0.00 0.12 -0.29 0.00 0.00 0.00 0.00 60.65 60.47 3kwq s ILE 62 Cb 0.15 -3.58 -0.01 0.00 0.01 0.00 0.00 42.46 39.03 3kwq s ILE 62 CO 0.87 0.32 1.27 -0.13 0.00 0.00 0.00 174.94 177.27 3kwq s ARG 63 N -1.89 4.18 0.29 2.79 0.52 -1.26 -4.94 118.95 118.65 3kwq s ARG 63 Ca 0.29 1.60 -0.02 0.00 -0.52 0.00 0.00 55.73 57.08 3kwq s ARG 63 Cb -0.13 -3.78 0.62 0.00 0.52 0.00 0.00 34.95 32.17 3kwq s ARG 63 CO 0.18 -0.77 1.58 0.87 0.02 0.00 0.00 175.30 177.17 3kwq h LYS 64 N 8.39 0.02 0.08 3.54 1.57 -1.97 -1.96 116.57 126.24 3kwq h LYS 64 Ca -0.26 -0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.51 3kwq h LYS 64 Cb 1.10 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.41 3kwq h LYS 64 CO 0.98 0.01 -0.05 1.25 -0.57 0.00 0.00 179.45 181.07 3kwq h LEU 65 N 0.02 -0.13 -0.95 2.94 5.85 -1.98 0.51 115.31 121.57 3kwq h LEU 65 Ca 0.53 0.01 0.23 0.00 0.84 0.00 0.00 57.88 59.49 3kwq h LEU 65 Cb 1.01 0.04 -0.18 0.00 0.37 0.00 0.00 40.66 41.90 3kwq h LEU 65 CO -0.91 -0.08 -0.11 -2.65 -0.34 0.00 0.00 178.44 174.36 3kwq n PRO 66 N -2.47 -0.08 -0.17 5.25 -0.02 -1.08 0.52 135.00 136.94 3kwq n PRO 66 Ca -0.01 1.46 -0.08 0.00 -2.02 0.00 0.00 63.50 62.84 3kwq n PRO 66 Cb 0.05 -2.24 0.01 0.00 -0.02 0.00 0.00 33.50 31.30 3kwq n PRO 66 CO 0.00 0.00 0.00 0.35 1.98 0.00 0.00 175.50 177.83 3kwq h PHE 67 N 0.00 0.75 0.00 6.00 3.57 -1.06 -2.46 116.94 123.74 3kwq h PHE 67 Ca 0.52 -0.06 -0.03 0.00 3.53 0.00 0.00 57.97 61.92 3kwq h PHE 67 Cb 0.94 -0.22 -0.00 0.00 2.79 0.00 0.00 35.95 39.45 3kwq h PHE 67 CO -0.61 0.64 -0.15 0.37 -2.23 0.00 0.00 178.31 176.33 3kwq h GLN 68 N 0.64 0.00 -0.15 1.11 4.15 0.52 -2.15 115.11 119.24 3kwq h GLN 68 Ca 0.16 0.00 -0.18 0.00 0.77 0.00 0.00 58.65 59.41 3kwq h GLN 68 Cb 0.21 0.00 -0.00 0.00 0.21 0.00 0.00 27.48 27.90 3kwq h GLN 68 CO -0.01 0.15 -0.63 0.00 -1.93 0.00 0.00 178.83 176.41 3kwq h ARG 69 N 0.00 0.55 -0.25 1.69 3.08 -0.69 -2.63 114.38 116.13 3kwq h ARG 69 Ca -0.00 -0.38 -0.09 0.00 0.07 0.00 0.00 59.98 59.58 3kwq h ARG 69 Cb 0.42 0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.53 3kwq h ARG 69 CO 0.02 1.00 -0.18 1.25 -1.07 0.00 0.00 179.97 180.99 3kwq h LEU 70 N 0.40 0.59 -0.69 3.04 5.85 -1.27 0.28 115.31 123.50 3kwq h LEU 70 Ca -0.01 -0.44 0.04 0.00 0.84 0.00 0.00 57.88 58.31 3kwq h LEU 70 Cb 1.19 -0.16 -0.05 0.00 0.37 0.00 0.00 40.66 42.01 3kwq h LEU 70 CO 0.12 0.90 0.42 0.58 -0.34 0.00 0.00 178.44 180.12 3kwq h VAL 71 N 0.27 1.04 -0.20 1.05 2.07 -1.41 -0.13 116.25 118.95 3kwq h VAL 71 Ca 0.05 -0.27 -0.13 0.00 0.82 0.00 0.00 66.70 67.16 3kwq h VAL 71 Cb 0.71 0.18 0.00 0.00 -1.52 0.00 0.00 31.29 30.66 3kwq h VAL 71 CO 0.05 0.14 -0.40 0.03 0.02 0.00 0.00 177.57 177.41 3kwq h ARG 72 N 0.79 0.62 -0.47 1.57 3.08 -1.38 -2.55 114.38 116.04 3kwq h ARG 72 Ca 0.29 -0.40 0.02 0.00 0.07 0.00 0.00 59.98 59.97 3kwq h ARG 72 Cb 0.10 0.05 -0.03 0.00 0.08 0.00 0.00 29.97 30.17 3kwq h ARG 72 CO -0.14 1.02 0.27 1.49 -1.07 0.00 0.00 179.97 181.54 3kwq h GLU 73 N 0.30 0.53 -0.19 0.04 4.81 -0.04 -1.43 114.58 118.60 3kwq h GLU 73 Ca 0.01 -0.03 -0.05 0.00 -0.13 0.00 0.00 59.36 59.16 3kwq h GLU 73 Cb 1.00 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 30.25 3kwq h GLU 73 CO 0.09 0.35 -0.06 0.82 -0.73 0.00 0.00 179.01 179.48 3kwq h ILE 74 N 0.55 1.29 -0.97 2.32 2.04 -1.10 -3.20 117.51 118.45 3kwq h ILE 74 Ca 0.19 -1.06 0.01 0.00 1.00 0.00 0.00 64.86 65.00 3kwq h ILE 74 Cb 0.03 1.59 -0.05 0.00 -0.74 0.00 0.00 36.82 37.65 3kwq h ILE 74 CO -0.09 0.32 0.64 0.00 0.00 0.00 0.00 178.15 179.01 3kwq h ALA 75 N 0.72 1.23 -0.00 1.87 0.00 -1.33 -2.34 119.26 119.39 3kwq h ALA 75 Ca 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.89 3kwq h ALA 75 Cb 0.51 -0.39 -0.00 0.00 0.00 0.00 0.00 17.79 17.91 3kwq h ALA 75 CO 0.02 0.63 0.56 0.37 0.00 0.00 0.00 179.25 180.83 3kwq h GLN 76 N 1.31 0.00 0.00 0.00 5.75 -1.25 0.94 115.11 121.86 3kwq h GLN 76 Ca 0.35 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.85 3kwq h GLN 76 Cb -0.14 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.41 3kwq h GLN 76 CO -0.08 0.00 -0.43 -0.25 -2.65 0.00 0.00 178.83 175.42 3kwq n ASP 77 N -2.76 0.47 -0.09 -0.69 10.43 -0.88 -3.93 116.55 119.10 3kwq n ASP 77 Ca -0.01 -0.02 -0.09 0.00 2.57 0.00 0.00 54.79 57.24 3kwq n ASP 77 Cb 0.59 0.08 -0.14 0.00 1.84 0.00 0.00 41.12 43.49 3kwq n ASP 77 CO 0.00 0.00 0.00 0.49 -1.07 0.00 0.00 177.20 176.62 3kwq n PHE 78 N -1.66 0.00 -3.64 1.24 0.99 0.32 -4.98 117.46 109.74 3kwq n PHE 78 Ca 0.05 0.00 -0.06 0.00 -0.00 0.00 0.00 57.45 57.44 3kwq n PHE 78 Cb 0.36 -0.85 -0.07 0.00 -1.00 0.00 0.00 39.48 37.92 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 -2.42 0.61 0.46 -1.08 2.20 -0.88 -5.16 119.74 113.47 3kwq s LYS 79 Ca -0.09 0.99 -0.21 0.00 -0.36 0.00 0.00 55.97 56.30 3kwq s LYS 79 Cb 0.05 0.15 -0.09 0.00 -1.51 0.00 0.00 37.83 36.43 3kwq s LYS 79 CO 0.70 -0.12 1.02 0.95 -0.36 0.00 0.00 175.35 177.54 3kwq s THR 80 N 1.33 3.92 -0.74 3.43 -4.23 -1.26 -4.19 115.64 113.90 3kwq s THR 80 Ca -0.08 1.23 -0.05 0.00 -1.18 0.00 0.00 61.69 61.62 3kwq s THR 80 Cb -0.05 -3.52 0.01 0.00 1.34 0.00 0.00 72.50 70.28 3kwq s THR 80 CO -0.16 -0.22 0.64 -0.67 -0.54 0.00 0.00 174.62 173.68 3kwq n ASP 81 N -0.75 -6.06 -4.74 3.99 2.03 -1.26 -5.01 116.55 104.75 3kwq n ASP 81 Ca 0.08 -0.51 -0.23 0.00 0.52 0.00 0.00 54.79 54.65 3kwq n ASP 81 Cb 0.52 -3.09 -0.06 0.00 -0.72 0.00 0.00 41.12 37.78 3kwq n ASP 81 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3kwq s LEU 82 N -4.28 3.31 0.07 -2.67 1.43 -1.26 -5.13 118.68 110.15 3kwq s LEU 82 Ca 0.05 -0.72 0.07 0.00 -1.03 0.00 0.00 54.13 52.50 3kwq s LEU 82 Cb -0.01 -1.80 -0.03 0.00 0.03 0.00 0.00 46.19 44.38 3kwq s LEU 82 CO 0.84 -0.28 -0.19 -0.13 0.23 0.00 0.00 176.35 176.83 3kwq s ARG 83 N -3.85 1.10 -0.05 1.70 0.52 -1.26 -5.12 118.95 111.99 3kwq s ARG 83 Ca 0.37 -1.01 0.05 0.00 -0.52 0.00 0.00 55.73 54.62 3kwq s ARG 83 Cb -0.03 -1.25 -0.02 0.00 0.52 0.00 0.00 34.95 34.17 3kwq s ARG 83 CO 0.23 0.30 -0.20 -0.06 0.02 0.00 0.00 175.30 175.59 3kwq s PHE 84 N -1.05 2.54 0.32 -0.53 0.40 -1.26 -5.10 117.98 113.30 3kwq s PHE 84 Ca 0.04 -0.44 -0.28 0.00 -0.60 0.00 0.00 56.93 55.66 3kwq s PHE 84 Cb -0.09 -1.61 -0.09 0.00 0.51 0.00 0.00 43.02 41.74 3kwq s PHE 84 CO 0.03 -0.02 1.11 -0.65 0.70 0.00 0.00 175.22 176.38 3kwq s GLN 85 N -0.44 4.47 0.45 0.44 -0.21 -1.26 -4.89 119.66 118.23 3kwq s GLN 85 Ca 0.05 1.77 0.16 0.00 0.02 0.00 0.00 55.36 57.36 3kwq s GLN 85 Cb -0.12 -3.00 1.11 0.00 1.00 0.00 0.00 33.01 32.00 3kwq s GLN 85 CO 0.01 0.06 1.99 0.66 -2.12 0.00 0.00 175.29 175.89 3kwq h SER 86 N 3.40 0.29 1.00 5.90 4.64 -2.00 0.41 113.55 127.18 3kwq h SER 86 Ca -0.47 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 60.85 3kwq h SER 86 Cb 1.22 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 63.25 3kwq h SER 86 CO 0.65 0.17 0.00 -1.54 -0.87 0.00 0.00 176.83 175.24 3kwq n SER 87 N -4.46 0.03 -0.01 4.97 3.41 -1.26 -2.80 113.62 113.51 3kwq n SER 87 Ca 0.10 0.50 -0.20 0.00 -0.26 0.00 0.00 58.87 59.01 3kwq n SER 87 Cb 0.41 -0.51 -0.14 0.00 -0.26 0.00 0.00 64.21 63.72 3kwq n SER 87 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3kwq h ALA 88 N 2.97 0.08 -0.27 7.33 0.00 -0.54 -2.63 119.26 126.19 3kwq h ALA 88 Ca 0.00 -0.90 -0.04 0.00 0.00 0.00 0.00 54.91 53.96 3kwq h ALA 88 Cb 0.50 0.33 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 3kwq h ALA 88 CO 0.00 0.56 -0.02 0.28 0.00 0.00 0.00 179.25 180.06 3kwq h VAL 89 N -0.51 1.18 -0.14 0.00 2.07 -1.47 -1.87 116.25 115.51 3kwq h VAL 89 Ca -0.22 -0.72 -0.08 0.00 0.82 0.00 0.00 66.70 66.50 3kwq h VAL 89 Cb 1.56 1.00 -0.00 0.00 -1.52 0.00 0.00 31.29 32.33 3kwq h VAL 89 CO 0.04 0.24 -0.23 0.24 0.02 0.00 0.00 177.57 177.89 3kwq h MET 90 N 0.40 0.40 -0.59 1.57 2.86 -1.60 -1.04 114.93 116.93 3kwq h MET 90 Ca 0.09 -0.24 0.07 0.00 -2.06 0.00 0.00 59.70 57.56 3kwq h MET 90 Cb 0.31 0.03 -0.04 0.00 0.06 0.00 0.00 31.60 31.96 3kwq h MET 90 CO 0.01 0.84 0.39 0.00 1.06 0.00 0.00 176.91 179.21 3kwq h ALA 91 N 0.56 1.88 -0.58 6.32 0.00 -1.29 0.05 119.26 126.20 3kwq h ALA 91 Ca 0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 3kwq h ALA 91 Cb 0.81 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.45 3kwq h ALA 91 CO 0.05 0.01 0.11 1.25 0.00 0.00 0.00 179.25 180.68 3kwq h LEU 92 N 0.52 0.90 0.27 0.00 5.85 -0.89 -2.44 115.31 119.51 3kwq h LEU 92 Ca 0.26 -0.25 -0.01 0.00 0.84 0.00 0.00 57.88 58.72 3kwq h LEU 92 Cb 0.36 -0.24 0.00 0.00 0.37 0.00 0.00 40.66 41.15 3kwq h LEU 92 CO -0.08 0.92 -0.13 -0.61 -0.34 0.00 0.00 178.44 178.21 3kwq h GLN 93 N 0.85 -0.34 -0.85 1.25 4.15 0.28 -1.56 115.11 118.89 3kwq h GLN 93 Ca 0.18 0.02 0.19 0.00 0.77 0.00 0.00 58.65 59.82 3kwq h GLN 93 Cb 0.39 0.08 -0.15 0.00 0.21 0.00 0.00 27.48 28.00 3kwq h GLN 93 CO 0.01 0.01 -0.07 0.93 -1.93 0.00 0.00 178.83 177.77 3kwq h GLU 94 N -0.83 0.04 -0.50 1.69 4.39 -1.25 0.43 114.58 118.55 3kwq h GLU 94 Ca -0.04 -0.00 -0.11 0.00 0.34 0.00 0.00 59.36 59.55 3kwq h GLU 94 Cb 0.51 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 29.14 3kwq h GLU 94 CO 0.06 0.03 -0.14 0.00 -1.16 0.00 0.00 179.01 177.80 3kwq h ALA 95 N 1.83 0.81 -0.07 3.43 0.00 -1.41 -0.40 119.26 123.45 3kwq h ALA 95 Ca 0.45 -0.35 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 3kwq h ALA 95 Cb 0.80 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.41 3kwq h ALA 95 CO -0.81 0.66 -0.01 0.77 0.00 0.00 0.00 179.25 179.86 3kwq h SER 96 N 0.84 0.13 -0.27 0.00 0.02 0.05 -0.28 113.55 114.04 3kwq h SER 96 Ca 0.13 -0.35 -0.17 0.00 -0.84 0.00 0.00 61.79 60.55 3kwq h SER 96 Cb 0.68 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.19 3kwq h SER 96 CO 0.05 0.45 -0.50 -0.33 -1.14 0.00 0.00 176.83 175.36 3kwq h GLU 97 N -0.20 0.82 -0.99 3.45 5.08 -1.04 0.45 114.58 122.15 3kwq h GLU 97 Ca 0.02 -0.52 0.11 0.00 -1.00 0.00 0.00 59.36 57.96 3kwq h GLU 97 Cb 0.39 0.06 -0.08 0.00 0.50 0.00 0.00 28.75 29.63 3kwq h GLU 97 CO 0.01 1.15 0.62 0.00 -1.00 0.00 0.00 179.01 179.79 3kwq h ALA 98 N 0.66 1.46 0.59 3.43 0.00 -1.07 0.34 119.26 124.68 3kwq h ALA 98 Ca 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 3kwq h ALA 98 Cb 1.11 -0.22 0.01 0.00 0.00 0.00 0.00 17.79 18.68 3kwq h ALA 98 CO 0.11 0.26 -0.28 -0.92 0.00 0.00 0.00 179.25 178.42 3kwq h TYR 99 N 1.02 -0.74 -0.54 0.00 3.20 -0.78 -3.12 116.97 116.02 3kwq h TYR 99 Ca 0.48 -0.02 0.09 0.00 3.14 0.00 0.00 58.73 62.42 3kwq h TYR 99 Cb 0.41 0.24 -0.07 0.00 1.54 0.00 0.00 36.73 38.85 3kwq h TYR 99 CO -0.01 -0.40 0.12 -0.07 -1.64 0.00 0.00 178.16 176.16 3kwq h LEU 100 N -1.09 0.02 0.09 2.82 3.38 -0.25 -2.44 115.31 117.85 3kwq h LEU 100 Ca -0.08 0.10 0.01 0.00 0.09 0.00 0.00 57.88 58.00 3kwq h LEU 100 Cb 0.66 0.13 -0.04 0.00 0.09 0.00 0.00 40.66 41.49 3kwq h LEU 100 CO 0.13 0.03 -0.48 0.58 0.09 0.00 0.00 178.44 178.79 3kwq h VAL 101 N 0.26 0.00 -1.00 1.22 2.07 -0.42 -1.36 116.25 117.02 3kwq h VAL 101 Ca 0.28 0.00 0.22 0.00 0.82 0.00 0.00 66.70 68.01 3kwq h VAL 101 Cb 0.38 0.00 -0.11 0.00 -1.52 0.00 0.00 31.29 30.04 3kwq h VAL 101 CO -0.35 0.00 0.61 0.00 0.02 0.00 0.00 177.57 177.85 3kwq h ALA 102 N -0.62 1.78 -0.56 1.67 0.00 -1.44 0.06 119.26 120.15 3kwq h ALA 102 Ca -0.00 0.09 -0.07 0.00 0.00 0.00 0.00 54.91 54.94 3kwq h ALA 102 Cb 0.69 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 3kwq h ALA 102 CO -0.27 -0.19 0.09 1.25 0.00 0.00 0.00 179.25 180.12 3kwq h LEU 103 N 0.66 0.85 -0.66 0.00 5.85 -0.80 -1.75 115.31 119.46 3kwq h LEU 103 Ca 0.60 -0.18 -0.10 0.00 0.84 0.00 0.00 57.88 59.04 3kwq h LEU 103 Cb 1.08 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.86 3kwq h LEU 103 CO -0.41 0.87 -0.05 -0.26 -0.34 0.00 0.00 178.44 178.25 3kwq h PHE 104 N 0.85 1.09 -0.62 1.25 0.05 -0.02 0.24 116.94 119.79 3kwq h PHE 104 Ca 0.18 -0.20 0.13 0.00 3.82 0.00 0.00 57.97 61.90 3kwq h PHE 104 Cb 0.38 -0.28 -0.10 0.00 2.00 0.00 0.00 35.95 37.95 3kwq h PHE 104 CO 0.02 0.99 0.04 0.93 -0.18 0.00 0.00 178.31 180.12 3kwq h GLU 105 N 0.90 0.15 -0.07 1.51 5.08 -0.40 0.65 114.58 122.41 3kwq h GLU 105 Ca 0.15 -0.01 -0.17 0.00 -1.00 0.00 0.00 59.36 58.33 3kwq h GLU 105 Cb 0.60 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.80 3kwq h GLU 105 CO 0.04 0.10 -0.69 -0.44 -1.00 0.00 0.00 179.01 177.02 3kwq h ASP 106 N 0.15 0.36 -0.61 1.42 3.32 -0.99 -2.08 116.42 118.01 3kwq h ASP 106 Ca 0.33 -0.23 -0.07 0.00 0.02 0.00 0.00 57.03 57.07 3kwq h ASP 106 Cb 0.53 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.95 3kwq h ASP 106 CO -0.50 0.94 0.09 0.74 -1.72 0.00 0.00 179.24 178.80 3kwq h THR 107 N 0.22 1.26 -0.44 0.35 2.02 0.13 -0.75 112.91 115.70 3kwq h THR 107 Ca -0.02 -1.01 -0.05 0.00 0.77 0.00 0.00 66.41 66.10 3kwq h THR 107 Cb 1.24 0.73 -0.02 0.00 -1.74 0.00 0.00 68.15 68.37 3kwq h THR 107 CO 0.11 0.37 0.10 -1.13 0.37 0.00 0.00 175.52 175.34 3kwq h ASN 108 N 0.92 0.67 0.16 4.18 -1.24 0.34 -0.25 115.58 120.37 3kwq h ASN 108 Ca 0.18 -0.24 -0.03 0.00 0.71 0.00 0.00 56.30 56.92 3kwq h ASN 108 Cb 0.43 -0.18 -0.00 0.00 0.73 0.00 0.00 38.32 39.30 3kwq h ASN 108 CO 0.01 0.74 -0.15 -0.07 -1.29 0.00 0.00 177.43 176.68 3kwq h LEU 109 N 0.57 0.00 -0.31 0.34 3.38 -1.18 0.71 115.31 118.82 3kwq h LEU 109 Ca 0.14 0.00 -0.17 0.00 0.09 0.00 0.00 57.88 57.93 3kwq h LEU 109 Cb 0.34 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.09 3kwq h LEU 109 CO 0.00 0.15 -0.47 0.00 0.09 0.00 0.00 178.44 178.21 3kwq h ALA 111 N 0.70 -0.23 -1.02 0.00 0.00 -0.28 -2.65 119.26 115.79 3kwq h ALA 111 Ca 0.03 -0.20 0.25 0.00 0.00 0.00 0.00 54.91 54.99 3kwq h ALA 111 Cb 1.07 0.09 -0.09 0.00 0.00 0.00 0.00 17.79 18.87 3kwq h ALA 111 CO 0.11 -0.41 0.66 0.82 0.00 0.00 0.00 179.25 180.43 3kwq h ILE 112 N -0.65 0.56 -0.18 0.00 2.04 -0.89 0.29 117.51 118.68 3kwq h ILE 112 Ca -0.02 -0.13 -0.06 0.00 1.00 0.00 0.00 64.86 65.64 3kwq h ILE 112 Cb 0.48 0.13 -0.01 0.00 -0.74 0.00 0.00 36.82 36.68 3kwq h ILE 112 CO 0.04 0.07 -0.17 -0.74 0.00 0.00 0.00 178.15 177.35 3kwq h HIS 113 N 0.39 0.31 -0.46 1.37 2.76 -0.92 -1.31 115.15 117.30 3kwq h HIS 113 Ca 0.57 -0.05 0.00 0.00 -2.20 0.00 0.00 60.37 58.69 3kwq h HIS 113 Cb 1.45 -0.09 0.00 0.00 1.55 0.00 0.00 27.41 30.33 3kwq h HIS 113 CO -0.00 0.46 0.00 0.00 -1.30 0.00 0.00 177.93 177.09 3kwq n ALA 114 N -2.48 2.65 -2.83 5.26 0.00 0.94 -4.92 120.51 119.13 3kwq n ALA 114 Ca -0.01 -0.93 -0.10 0.00 0.00 0.00 0.00 53.44 52.40 3kwq n ALA 114 Cb 0.31 -0.99 0.05 0.00 0.00 0.00 0.00 19.45 18.83 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 0.80 -3.57 -4.26 0.00 5.02 -0.49 -5.05 118.16 110.61 3kwq n LYS 115 Ca 0.17 0.53 -0.15 0.00 -2.02 0.00 0.00 58.31 56.84 3kwq n LYS 115 Cb 0.51 -4.51 -0.10 0.00 -0.02 0.00 0.00 35.03 30.92 3kwq n LYS 115 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3kwq s ARG 116 N -4.65 1.36 0.00 1.97 0.52 -0.78 -4.99 118.95 112.39 3kwq s ARG 116 Ca 0.06 -1.74 0.00 0.00 -0.52 0.00 0.00 55.73 53.52 3kwq s ARG 116 Cb -0.01 0.07 0.00 0.00 0.52 0.00 0.00 34.95 35.54 3kwq s ARG 116 CO 0.45 -0.40 0.00 1.33 0.02 0.00 0.00 175.30 176.71 3kwq n VAL 117 N -0.40 0.00 -3.40 3.52 0.24 -1.26 -3.33 118.33 113.70 3kwq n VAL 117 Ca 0.02 -0.26 -0.38 0.00 -2.04 0.00 0.00 64.34 61.67 3kwq n VAL 117 Cb 0.66 0.86 -0.08 0.00 -1.47 0.00 0.00 33.84 33.80 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 -0.80 5.19 0.40 3.34 2.01 -1.26 -5.01 115.64 119.51 3kwq s THR 118 Ca 0.00 0.63 -0.20 0.00 0.31 0.00 0.00 61.69 62.43 3kwq s THR 118 Cb 0.00 -3.71 -0.10 0.00 0.01 0.00 0.00 72.50 68.70 3kwq s THR 118 CO 0.00 0.21 0.91 0.27 -0.69 0.00 0.00 174.62 175.32 3kwq s ILE 119 N 1.64 4.43 0.32 1.82 -4.36 -1.26 -4.88 121.20 118.91 3kwq s ILE 119 Ca 0.17 1.42 0.03 0.00 -0.26 0.00 0.00 60.65 62.01 3kwq s ILE 119 Cb -0.15 -3.64 -0.04 0.00 1.25 0.00 0.00 42.46 39.87 3kwq s ILE 119 CO 0.08 -0.24 0.11 -0.04 0.24 0.00 0.00 174.94 175.09 3kwq s MET 120 N -3.02 1.64 0.17 0.37 -1.94 -1.26 -5.02 119.30 110.23 3kwq s MET 120 Ca 0.59 -1.93 -0.14 0.00 -1.71 0.00 0.00 55.69 52.50 3kwq s MET 120 Cb -0.10 -0.42 0.13 0.00 2.01 0.00 0.00 34.83 36.44 3kwq s MET 120 CO 0.15 -0.36 1.75 -1.35 -0.01 0.00 0.00 175.02 175.20 3kwq h PRO 121 N 2.14 0.31 -0.01 2.03 0.11 -2.01 -1.41 132.00 133.16 3kwq h PRO 121 Ca -0.37 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.73 3kwq h PRO 121 Cb 1.25 -0.07 -0.00 0.00 0.11 0.00 0.00 31.00 32.29 3kwq h PRO 121 CO 0.59 0.20 0.16 1.57 -0.21 0.00 0.00 178.00 180.31 3kwq h LYS 122 N 0.32 0.00 0.14 1.05 2.10 -1.99 -1.60 116.57 116.59 3kwq h LYS 122 Ca 0.21 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.85 3kwq h LYS 122 Cb 0.21 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.54 3kwq h LYS 122 CO -0.22 0.00 -0.07 -0.44 -2.00 0.00 0.00 179.45 176.72 3kwq h ASP 123 N 0.00 -0.16 0.13 7.07 3.32 -1.60 -2.35 116.42 122.84 3kwq h ASP 123 Ca 0.00 -0.40 0.00 0.00 0.02 0.00 0.00 57.03 56.66 3kwq h ASP 123 Cb 0.32 0.04 -0.03 0.00 0.22 0.00 0.00 39.33 39.89 3kwq h ASP 123 CO -0.00 0.40 -0.32 0.40 -1.72 0.00 0.00 179.24 178.00 3kwq h ILE 124 N -0.80 0.00 -0.98 0.35 2.04 -1.29 0.04 117.51 116.86 3kwq h ILE 124 Ca -0.02 0.00 0.27 0.00 1.00 0.00 0.00 64.86 66.11 3kwq h ILE 124 Cb 0.54 0.00 -0.18 0.00 -0.74 0.00 0.00 36.82 36.44 3kwq h ILE 124 CO 0.03 0.00 0.02 0.00 0.00 0.00 0.00 178.15 178.20 3kwq n GLN 125 N -4.30 -0.08 0.03 2.37 6.02 -0.81 -0.12 117.38 120.50 3kwq n GLN 125 Ca -0.06 1.47 -0.12 0.00 -0.01 0.00 0.00 57.00 58.28 3kwq n GLN 125 Cb 0.26 -2.34 -0.08 0.00 1.02 0.00 0.00 30.24 29.10 3kwq n GLN 125 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 177.06 177.30 3kwq h LEU 126 N 0.00 -0.01 -1.87 1.08 5.85 -0.75 0.94 115.31 120.54 3kwq h LEU 126 Ca 0.60 -0.13 -0.02 0.00 0.84 0.00 0.00 57.88 59.17 3kwq h LEU 126 Cb 1.24 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 42.27 3kwq h LEU 126 CO -0.93 0.12 -0.08 0.00 -0.34 0.00 0.00 178.44 177.22 3kwq h ALA 127 N 0.83 1.82 0.07 1.25 0.00 0.14 -2.27 119.26 121.10 3kwq h ALA 127 Ca -0.00 -0.08 -0.13 0.00 0.00 0.00 0.00 54.91 54.71 3kwq h ALA 127 Cb 0.15 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 17.94 3kwq h ALA 127 CO 0.00 0.10 -0.54 0.00 0.00 0.00 0.00 179.25 178.82 3kwq h ARG 128 N 0.00 0.24 -0.33 0.00 3.08 -0.50 -2.62 114.38 114.25 3kwq h ARG 128 Ca -0.00 -0.35 0.07 0.00 0.07 0.00 0.00 59.98 59.77 3kwq h ARG 128 Cb 0.15 0.12 -0.08 0.00 0.08 0.00 0.00 29.97 30.25 3kwq h ARG 128 CO 0.01 1.12 -0.20 -0.09 -1.07 0.00 0.00 179.97 179.75 3kwq h ARG 129 N -0.47 -0.15 0.00 0.04 9.65 -0.57 -0.79 114.38 122.09 3kwq h ARG 129 Ca -0.09 0.01 -0.03 0.00 -1.10 0.00 0.00 59.98 58.77 3kwq h ARG 129 Cb 1.37 0.03 -0.00 0.00 -1.39 0.00 0.00 29.97 29.98 3kwq h ARG 129 CO 0.10 -0.10 -0.14 0.82 2.80 0.00 0.00 179.97 183.46 3kwq h ILE 130 N -0.15 0.69 0.00 1.20 2.04 -1.52 -1.99 117.51 117.78 3kwq h ILE 130 Ca 0.17 -0.56 -0.13 0.00 1.00 0.00 0.00 64.86 65.34 3kwq h ILE 130 Cb 0.41 1.35 -0.02 0.00 -0.74 0.00 0.00 36.82 37.82 3kwq h ILE 130 CO -0.42 0.13 -0.61 0.03 0.00 0.00 0.00 178.15 177.29 3kwq h ARG 131 N 0.00 0.00 0.00 2.37 3.08 -0.82 -3.47 114.38 115.54 3kwq h ARG 131 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3kwq h ARG 131 Cb 0.33 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.38 3kwq h ARG 131 CO 0.02 0.61 0.00 0.41 -1.07 0.00 0.00 179.97 179.94 3kwq n GLY 132 N 0.74 0.61 0.22 0.04 0.00 -0.43 -4.95 105.19 101.42 3kwq n GLY 132 Ca 0.00 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.17 3kwq n GLY 132 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3kwq h GLU 133 N 3.10 0.00 0.00 1.61 5.08 -1.65 -3.42 114.58 119.30 3kwq h GLU 133 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3kwq h GLU 133 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 3kwq h GLU 133 CO 0.00 0.00 0.00 -2.13 -1.00 0.00 0.00 179.01 175.88 3kwq n ARG 134 N -2.79 0.00 0.00 2.33 0.63 -1.22 -4.97 116.66 110.64 3kwq n ARG 134 Ca 0.02 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.95 3kwq n ARG 134 Cb 0.30 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.21 3kwq n ARG 134 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12