#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kwq s LYS 31 N 0.00 3.23 0.64 2.89 -2.85 -1.26 -5.10 119.74 117.29 3kwq s LYS 31 Ca 0.00 -0.73 -0.14 0.00 -1.00 0.00 0.00 55.97 54.10 3kwq s LYS 31 Cb 0.00 -3.11 -0.01 0.00 -2.06 0.00 0.00 37.83 32.65 3kwq s LYS 31 CO 0.00 -0.29 1.06 -1.21 0.10 0.00 0.00 175.35 175.01 3kwq s GLU 32 N 1.46 3.11 0.07 1.78 2.02 -1.26 -5.07 118.70 120.82 3kwq s GLU 32 Ca 0.04 1.11 -0.20 0.00 0.02 0.00 0.00 54.97 55.94 3kwq s GLU 32 Cb -0.15 -2.01 0.05 0.00 0.10 0.00 0.00 34.13 32.12 3kwq s GLU 32 CO -0.02 -0.97 0.48 -1.54 0.02 0.00 0.00 175.26 173.23 3kwq s SER 33 N -3.19 -0.38 0.00 -0.19 1.04 -1.26 -5.01 113.70 104.71 3kwq s SER 33 Ca 0.61 0.02 0.09 0.00 0.48 0.00 0.00 55.95 57.15 3kwq s SER 33 Cb -0.15 0.49 0.29 0.00 0.10 0.00 0.00 66.02 66.75 3kwq s SER 33 CO 0.45 -0.76 1.23 -1.22 0.98 0.00 0.00 173.24 173.91 3kwq n TYR 34 N 0.22 0.28 -0.30 5.02 4.02 -1.26 -4.53 117.16 120.61 3kwq n TYR 34 Ca -0.18 -0.14 -0.02 0.00 -0.01 0.00 0.00 57.90 57.55 3kwq n TYR 34 Cb 0.61 0.00 0.04 0.00 -0.02 0.00 0.00 39.34 39.97 3kwq n TYR 34 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3kwq h ALA 35 N 3.48 0.13 -0.11 -0.72 0.00 -1.95 -0.18 119.26 119.92 3kwq h ALA 35 Ca 0.00 0.24 -0.04 0.00 0.00 0.00 0.00 54.91 55.11 3kwq h ALA 35 Cb 0.30 0.87 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 3kwq h ALA 35 CO 0.00 -0.61 -0.13 -0.84 0.00 0.00 0.00 179.25 177.67 3kwq h ILE 36 N -0.07 1.16 -0.13 0.00 3.07 -2.00 -0.98 117.51 118.56 3kwq h ILE 36 Ca 0.31 -0.69 -0.14 0.00 1.55 0.00 0.00 64.86 65.89 3kwq h ILE 36 Cb 0.58 1.22 0.00 0.00 -0.27 0.00 0.00 36.82 38.35 3kwq h ILE 36 CO -0.85 0.21 -0.45 1.88 -1.05 0.00 0.00 178.15 177.90 3kwq h TYR 37 N 0.16 0.70 -0.41 0.16 -1.99 -1.43 -1.54 116.97 112.63 3kwq h TYR 37 Ca 0.03 -0.29 0.00 0.00 2.00 0.00 0.00 58.73 60.48 3kwq h TYR 37 Cb 0.33 -0.12 -0.02 0.00 2.00 0.00 0.00 36.73 38.92 3kwq h TYR 37 CO 0.00 1.05 0.27 0.28 -0.00 0.00 0.00 178.16 179.76 3kwq h VAL 38 N 0.15 1.11 -0.41 -2.88 2.07 -0.89 -2.19 116.25 113.21 3kwq h VAL 38 Ca -0.02 -0.21 0.05 0.00 0.82 0.00 0.00 66.70 67.34 3kwq h VAL 38 Cb 1.08 0.52 -0.05 0.00 -1.52 0.00 0.00 31.29 31.32 3kwq h VAL 38 CO 0.10 0.11 0.13 0.22 0.02 0.00 0.00 177.57 178.14 3kwq h TYR 39 N 0.55 0.23 -0.69 1.57 3.20 -1.11 0.21 116.97 120.92 3kwq h TYR 39 Ca 0.15 0.02 0.11 0.00 3.14 0.00 0.00 58.73 62.15 3kwq h TYR 39 Cb -0.05 -0.04 -0.08 0.00 1.54 0.00 0.00 36.73 38.10 3kwq h TYR 39 CO -0.04 0.07 0.29 0.87 -1.64 0.00 0.00 178.16 177.71 3kwq h LYS 40 N 0.28 0.47 -0.24 1.82 1.57 -0.82 -0.77 116.57 118.87 3kwq h LYS 40 Ca 0.19 -0.03 -0.14 0.00 -1.87 0.00 0.00 60.65 58.81 3kwq h LYS 40 Cb 0.20 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.39 3kwq h LYS 40 CO -0.21 0.31 -0.41 0.28 -0.57 0.00 0.00 179.45 178.84 3kwq h VAL 41 N 0.48 1.30 -0.34 0.50 2.07 -0.72 -2.94 116.25 116.60 3kwq h VAL 41 Ca 0.36 -1.58 0.03 0.00 0.82 0.00 0.00 66.70 66.32 3kwq h VAL 41 Cb 0.46 1.56 -0.03 0.00 -1.52 0.00 0.00 31.29 31.76 3kwq h VAL 41 CO -0.33 0.50 0.15 0.25 0.02 0.00 0.00 177.57 178.16 3kwq h LEU 42 N 0.48 0.21 -2.53 2.57 5.85 0.76 0.81 115.31 123.45 3kwq h LEU 42 Ca 0.04 0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.78 3kwq h LEU 42 Cb 0.92 -0.01 -0.00 0.00 0.37 0.00 0.00 40.66 41.94 3kwq h LEU 42 CO 0.08 0.16 -0.01 0.11 -0.34 0.00 0.00 178.44 178.44 3kwq h LYS 43 N 0.32 0.00 0.07 1.25 1.79 -1.13 -1.26 116.57 117.61 3kwq h LYS 43 Ca 0.15 0.00 -0.26 0.00 -2.18 0.00 0.00 60.65 58.36 3kwq h LYS 43 Cb 0.08 0.00 0.01 0.00 -1.58 0.00 0.00 32.23 30.74 3kwq h LYS 43 CO -0.12 0.01 -1.11 1.96 -1.08 0.00 0.00 179.45 179.11 3kwq h GLN 44 N 0.00 0.42 0.15 3.15 4.20 -0.67 -3.02 115.11 119.34 3kwq h GLN 44 Ca -0.00 -0.55 -0.27 0.00 0.06 0.00 0.00 58.65 57.89 3kwq h GLN 44 Cb 0.14 0.18 0.01 0.00 0.30 0.00 0.00 27.48 28.11 3kwq h GLN 44 CO 0.00 1.21 -1.32 -0.39 -0.67 0.00 0.00 178.83 177.66 3kwq h VAL 45 N 0.20 1.17 -2.74 -0.54 -1.51 -1.15 -3.43 116.25 108.25 3kwq h VAL 45 Ca -0.12 -2.49 -0.60 0.00 -1.23 0.00 0.00 66.70 62.26 3kwq h VAL 45 Cb 1.78 2.89 -0.39 0.00 -2.13 0.00 0.00 31.29 33.44 3kwq h VAL 45 CO 0.19 0.74 -0.81 -1.00 -1.23 0.00 0.00 177.57 175.47 3kwq s HIS 46 N -2.49 1.40 0.55 5.19 3.76 -0.51 -5.02 115.29 118.17 3kwq s HIS 46 Ca -0.16 -2.12 0.30 0.00 -0.15 0.00 0.00 55.06 52.93 3kwq s HIS 46 Cb 0.04 -1.39 1.46 0.00 1.11 0.00 0.00 32.58 33.80 3kwq s HIS 46 CO 0.82 -0.80 1.91 -1.35 -0.85 0.00 0.00 174.74 174.47 3kwq h PRO 47 N 6.64 0.00 -1.90 8.40 0.11 -1.72 -2.65 132.00 140.88 3kwq h PRO 47 Ca 0.06 0.00 -0.62 0.00 0.11 0.00 0.00 66.00 65.56 3kwq h PRO 47 Cb 0.93 0.00 -0.40 0.00 0.11 0.00 0.00 31.00 31.65 3kwq h PRO 47 CO 0.39 0.00 -0.43 -0.25 -0.21 0.00 0.00 178.00 177.49 3kwq n ASP 48 N -4.18 5.03 -3.86 -2.05 8.00 -1.26 -4.92 116.55 113.32 3kwq n ASP 48 Ca 0.15 -3.72 -0.12 0.00 0.71 0.00 0.00 54.79 51.82 3kwq n ASP 48 Cb 0.85 -0.59 -0.13 0.00 -0.02 0.00 0.00 41.12 41.23 3kwq n ASP 48 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 3kwq s THR 49 N -5.02 0.02 0.00 -3.53 2.01 -1.00 -5.16 115.64 102.96 3kwq s THR 49 Ca 0.48 -0.15 0.00 0.00 0.31 0.00 0.00 61.69 62.33 3kwq s THR 49 Cb 0.34 -0.14 0.00 0.00 0.01 0.00 0.00 72.50 72.71 3kwq s THR 49 CO -0.19 -0.08 0.00 0.61 -0.69 0.00 0.00 174.62 174.27 3kwq n GLY 50 N 2.77 3.76 3.45 4.40 0.00 -1.26 -4.81 105.19 113.50 3kwq n GLY 50 Ca -0.14 -1.94 0.01 0.00 0.00 0.00 0.00 46.02 43.95 3kwq n GLY 50 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3kwq s ILE 51 N 2.11 -0.18 0.84 -0.61 2.07 -1.26 -5.11 121.20 119.06 3kwq s ILE 51 Ca 0.00 0.00 -0.11 0.00 -1.41 0.00 0.00 60.65 59.13 3kwq s ILE 51 Cb 0.00 -1.00 0.10 0.00 0.13 0.00 0.00 42.46 41.69 3kwq s ILE 51 CO 0.00 0.00 1.09 -0.94 -1.91 0.00 0.00 174.94 173.18 3kwq s SER 52 N 1.83 3.89 0.54 4.50 1.04 -1.26 -4.78 113.70 119.47 3kwq s SER 52 Ca -0.04 1.68 0.32 0.00 0.48 0.00 0.00 55.95 58.39 3kwq s SER 52 Cb -0.03 -2.36 1.49 0.00 0.10 0.00 0.00 66.02 65.22 3kwq s SER 52 CO -0.15 -2.40 2.05 0.77 0.98 0.00 0.00 173.24 174.49 3kwq h SER 53 N -1.38 0.00 -0.17 7.02 4.64 -2.02 -1.11 113.55 120.53 3kwq h SER 53 Ca -0.47 0.00 -0.22 0.00 -0.47 0.00 0.00 61.79 60.63 3kwq h SER 53 Cb 1.26 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.36 3kwq h SER 53 CO 0.52 0.08 -0.75 0.11 -0.87 0.00 0.00 176.83 175.92 3kwq h LYS 54 N 0.00 0.81 -0.23 4.77 1.57 -2.00 -2.12 116.57 119.37 3kwq h LYS 54 Ca -0.00 -0.64 -0.06 0.00 -1.87 0.00 0.00 60.65 58.08 3kwq h LYS 54 Cb 0.41 0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.85 3kwq h LYS 54 CO 0.01 1.25 -0.09 0.00 -0.57 0.00 0.00 179.45 180.05 3kwq h ALA 55 N 0.57 0.32 -0.99 3.86 0.00 -1.74 -2.71 119.26 118.58 3kwq h ALA 55 Ca -0.05 -0.29 0.11 0.00 0.00 0.00 0.00 54.91 54.69 3kwq h ALA 55 Cb 1.38 -0.08 -0.08 0.00 0.00 0.00 0.00 17.79 19.01 3kwq h ALA 55 CO 0.16 0.15 0.63 1.98 0.00 0.00 0.00 179.25 182.16 3kwq h MET 56 N 0.18 0.97 -0.18 0.00 1.85 -1.24 0.75 114.93 117.26 3kwq h MET 56 Ca 0.05 -0.06 0.01 0.00 -0.61 0.00 0.00 59.70 59.10 3kwq h MET 56 Cb 0.57 -0.22 -0.02 0.00 0.43 0.00 0.00 31.60 32.37 3kwq h MET 56 CO 0.03 0.64 0.08 1.03 -0.40 0.00 0.00 176.91 178.29 3kwq h SER 57 N 1.00 0.10 -0.62 1.39 0.87 -1.09 0.42 113.55 115.61 3kwq h SER 57 Ca 0.47 0.01 0.06 0.00 -1.23 0.00 0.00 61.79 61.11 3kwq h SER 57 Cb 0.44 -0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 62.34 3kwq h SER 57 CO -0.24 0.09 0.33 0.40 -0.53 0.00 0.00 176.83 176.88 3kwq h ILE 58 N 0.17 0.94 -0.62 2.23 2.04 -0.65 0.11 117.51 121.73 3kwq h ILE 58 Ca 0.08 -0.21 0.02 0.00 1.00 0.00 0.00 64.86 65.75 3kwq h ILE 58 Cb 0.03 0.28 -0.03 0.00 -0.74 0.00 0.00 36.82 36.36 3kwq h ILE 58 CO -0.07 0.11 0.41 0.24 0.00 0.00 0.00 178.15 178.84 3kwq h MET 59 N 0.60 0.78 -0.50 2.37 2.86 -0.36 -0.24 114.93 120.44 3kwq h MET 59 Ca 0.28 -0.05 -0.06 0.00 -2.06 0.00 0.00 59.70 57.81 3kwq h MET 59 Cb 0.21 -0.18 -0.02 0.00 0.06 0.00 0.00 31.60 31.67 3kwq h MET 59 CO -0.19 0.52 0.07 -0.97 1.06 0.00 0.00 176.91 177.39 3kwq h ASN 60 N 0.80 0.80 0.46 1.22 -1.24 0.13 -0.56 115.58 117.20 3kwq h ASN 60 Ca 0.24 -0.27 -0.02 0.00 0.71 0.00 0.00 56.30 56.95 3kwq h ASN 60 Cb -0.03 -0.21 -0.00 0.00 0.73 0.00 0.00 38.32 38.80 3kwq h ASN 60 CO -0.06 0.87 -0.12 0.28 -1.29 0.00 0.00 177.43 177.11 3kwq h SER 61 N 0.71 0.00 -0.02 1.15 0.02 0.14 -2.17 113.55 113.38 3kwq h SER 61 Ca 0.15 0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 61.03 3kwq h SER 61 Cb 0.42 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.96 3kwq h SER 61 CO 0.01 0.12 -0.25 0.15 -1.14 0.00 0.00 176.83 175.72 3kwq h PHE 62 N 0.00 0.28 0.12 3.45 3.57 0.19 0.13 116.94 124.68 3kwq h PHE 62 Ca -0.00 -0.14 -0.01 0.00 3.53 0.00 0.00 57.97 61.35 3kwq h PHE 62 Cb 0.38 -0.04 0.00 0.00 2.79 0.00 0.00 35.95 39.09 3kwq h PHE 62 CO 0.00 0.91 -0.06 0.28 -2.23 0.00 0.00 178.31 177.22 3kwq h VAL 63 N -0.43 0.89 -0.42 1.41 2.07 -1.01 -1.13 116.25 117.62 3kwq h VAL 63 Ca -0.03 -0.01 0.03 0.00 0.82 0.00 0.00 66.70 67.51 3kwq h VAL 63 Cb 0.97 0.89 -0.03 0.00 -1.52 0.00 0.00 31.29 31.60 3kwq h VAL 63 CO 0.05 0.00 0.23 0.78 0.02 0.00 0.00 177.57 178.65 3kwq h ASN 64 N -0.16 0.35 -0.26 0.57 2.35 -1.46 0.50 115.58 117.47 3kwq h ASN 64 Ca -0.02 0.01 -0.01 0.00 -0.55 0.00 0.00 56.30 55.74 3kwq h ASN 64 Cb 0.12 -0.06 -0.01 0.00 0.05 0.00 0.00 38.32 38.43 3kwq h ASN 64 CO 0.03 0.25 0.13 -0.78 -1.65 0.00 0.00 177.43 175.41 3kwq h ASP 65 N 0.46 0.34 -0.12 5.81 3.58 -0.61 -2.19 116.42 123.69 3kwq h ASP 65 Ca 0.17 -0.12 -0.04 0.00 0.42 0.00 0.00 57.03 57.46 3kwq h ASP 65 Cb 0.05 -0.09 -0.01 0.00 1.72 0.00 0.00 39.33 41.00 3kwq h ASP 65 CO -0.10 0.36 -0.03 0.58 -2.88 0.00 0.00 179.24 177.18 3kwq h VAL 66 N 0.29 1.16 0.50 2.25 2.07 -0.89 -2.25 116.25 119.39 3kwq h VAL 66 Ca 0.09 -0.66 -0.02 0.00 0.82 0.00 0.00 66.70 66.93 3kwq h VAL 66 Cb 0.11 1.02 0.00 0.00 -1.52 0.00 0.00 31.29 30.90 3kwq h VAL 66 CO -0.01 0.22 -0.24 0.15 0.02 0.00 0.00 177.57 177.71 3kwq h PHE 67 N 0.35 -0.62 -0.30 1.57 3.57 -0.49 -2.37 116.94 118.64 3kwq h PHE 67 Ca 0.08 -0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.59 3kwq h PHE 67 Cb 0.28 0.21 -0.03 0.00 2.79 0.00 0.00 35.95 39.20 3kwq h PHE 67 CO 0.01 -0.36 0.13 0.93 -2.23 0.00 0.00 178.31 176.78 3kwq h GLU 68 N -0.72 0.27 -0.63 1.11 5.08 -1.26 -0.84 114.58 117.58 3kwq h GLU 68 Ca -0.07 -0.02 0.11 0.00 -1.00 0.00 0.00 59.36 58.38 3kwq h GLU 68 Cb 0.54 -0.06 -0.08 0.00 0.50 0.00 0.00 28.75 29.65 3kwq h GLU 68 CO 0.11 0.18 0.21 0.00 -1.00 0.00 0.00 179.01 178.50 3kwq h ARG 69 N 0.27 0.35 -0.03 2.33 3.08 -1.35 0.34 114.38 119.38 3kwq h ARG 69 Ca 0.13 -0.02 -0.04 0.00 0.07 0.00 0.00 59.98 60.12 3kwq h ARG 69 Cb 0.07 -0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.04 3kwq h ARG 69 CO -0.11 0.23 -0.14 0.82 -1.07 0.00 0.00 179.97 179.71 3kwq h ILE 70 N 0.36 1.48 -0.82 2.04 2.04 -1.06 -1.94 117.51 119.61 3kwq h ILE 70 Ca 0.33 -1.62 0.07 0.00 1.00 0.00 0.00 64.86 64.63 3kwq h ILE 70 Cb 0.44 2.46 -0.06 0.00 -0.74 0.00 0.00 36.82 38.92 3kwq h ILE 70 CO -0.35 0.44 0.50 0.00 0.00 0.00 0.00 178.15 178.74 3kwq h ALA 71 N 0.38 1.13 0.34 1.87 0.00 -0.90 0.12 119.26 122.20 3kwq h ALA 71 Ca -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 3kwq h ALA 71 Cb 0.79 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.38 3kwq h ALA 71 CO 0.03 0.21 -0.19 0.78 0.00 0.00 0.00 179.25 180.08 3kwq h GLY 72 N 0.90 -0.66 -0.77 0.00 0.00 -0.31 0.61 103.07 102.83 3kwq h GLY 72 Ca 0.37 0.27 0.40 0.00 0.00 0.00 0.00 47.33 48.36 3kwq h GLY 72 CO -0.19 -0.23 0.98 0.83 0.00 0.00 0.00 176.54 177.93 3kwq h GLU 73 N -0.49 0.03 0.00 4.80 4.39 -1.06 1.45 114.58 123.70 3kwq h GLU 73 Ca -0.05 -0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.48 3kwq h GLU 73 Cb 0.39 -0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 29.00 3kwq h GLU 73 CO 0.06 0.02 -0.86 0.00 -1.16 0.00 0.00 179.01 177.06 3kwq h ALA 74 N 1.34 0.49 0.22 3.43 0.00 0.03 -1.02 119.26 123.76 3kwq h ALA 74 Ca 0.67 -0.77 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 3kwq h ALA 74 Cb 2.59 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 20.28 3kwq h ALA 74 CO -0.05 1.03 -0.11 1.03 0.00 0.00 0.00 179.25 181.16 3kwq h SER 75 N 0.00 -0.25 -0.85 0.00 0.87 0.76 -2.47 113.55 111.60 3kwq h SER 75 Ca -0.02 -0.14 -0.00 0.00 -1.23 0.00 0.00 61.79 60.39 3kwq h SER 75 Cb 1.64 0.07 -0.04 0.00 -0.44 0.00 0.00 62.40 63.62 3kwq h SER 75 CO 0.10 -0.00 0.52 0.03 -0.53 0.00 0.00 176.83 176.95 3kwq h ARG 76 N -0.51 1.15 -0.49 2.24 3.08 -1.12 -2.46 114.38 116.27 3kwq h ARG 76 Ca -0.03 -0.10 0.05 0.00 0.07 0.00 0.00 59.98 59.97 3kwq h ARG 76 Cb 0.38 -0.24 -0.05 0.00 0.08 0.00 0.00 29.97 30.14 3kwq h ARG 76 CO 0.05 0.80 0.24 1.25 -1.07 0.00 0.00 179.97 181.24 3kwq h LEU 77 N 1.17 0.32 -0.46 3.04 5.85 -1.12 -1.04 115.31 123.06 3kwq h LEU 77 Ca 0.31 0.03 0.02 0.00 0.84 0.00 0.00 57.88 59.08 3kwq h LEU 77 Cb -0.06 -0.02 -0.03 0.00 0.37 0.00 0.00 40.66 40.92 3kwq h LEU 77 CO -0.06 0.23 0.28 0.00 -0.34 0.00 0.00 178.44 178.55 3kwq h ALA 78 N 1.28 0.59 -0.38 1.25 0.00 -0.99 -2.85 119.26 118.16 3kwq h ALA 78 Ca 0.22 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 55.03 3kwq h ALA 78 Cb 0.15 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 3kwq h ALA 78 CO -0.17 -0.02 -0.11 0.45 0.00 0.00 0.00 179.25 179.40 3kwq h HIS 79 N 0.57 0.84 -0.19 0.00 3.86 -1.17 0.80 115.15 119.86 3kwq h HIS 79 Ca 0.18 -0.19 0.06 0.00 -1.16 0.00 0.00 60.37 59.26 3kwq h HIS 79 Cb -0.01 -0.20 -0.01 0.00 1.06 0.00 0.00 27.41 28.25 3kwq h HIS 79 CO -0.06 0.90 0.53 1.88 0.86 0.00 0.00 177.93 182.04 3kwq h TYR 80 N 0.54 0.00 -0.09 2.45 0.05 -0.98 0.25 116.97 119.20 3kwq h TYR 80 Ca 0.09 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.87 3kwq h TYR 80 Cb 0.64 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.38 3kwq h TYR 80 CO 0.05 0.00 0.00 0.09 -1.05 0.00 0.00 178.16 177.25 3kwq n ASN 81 N -3.07 2.72 -3.99 3.88 3.02 -0.92 -4.99 115.26 111.91 3kwq n ASN 81 Ca 0.03 -2.82 -0.31 0.00 -0.03 0.00 0.00 54.58 51.45 3kwq n ASN 81 Cb 0.63 -0.38 0.01 0.00 -0.61 0.00 0.00 39.78 39.43 3kwq n ASN 81 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3kwq n LYS 82 N -0.92 -4.61 -4.03 3.52 5.02 0.89 -5.00 118.16 113.04 3kwq n LYS 82 Ca 0.14 0.52 -0.33 0.00 -2.02 0.00 0.00 58.31 56.62 3kwq n LYS 82 Cb 0.62 -5.26 -0.06 0.00 -0.02 0.00 0.00 35.03 30.31 3kwq n LYS 82 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3kwq s ARG 83 N -6.64 3.21 0.00 1.97 3.00 0.23 -5.02 118.95 115.69 3kwq s ARG 83 Ca 0.56 -0.40 0.17 0.00 0.00 0.00 0.00 55.73 56.05 3kwq s ARG 83 Cb -0.29 -2.96 0.18 0.00 0.00 0.00 0.00 34.95 31.88 3kwq s ARG 83 CO 0.86 0.67 1.08 -1.13 0.00 0.00 0.00 175.30 176.78 3kwq n SER 84 N 1.20 2.54 -3.68 0.23 3.41 -1.26 -4.38 113.62 111.68 3kwq n SER 84 Ca -0.13 -1.74 -0.10 0.00 -0.26 0.00 0.00 58.87 56.64 3kwq n SER 84 Cb 0.53 -0.05 -0.11 0.00 -0.26 0.00 0.00 64.21 64.32 3kwq n SER 84 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 3kwq s THR 85 N -1.33 -0.27 -0.23 6.66 2.01 -1.26 -5.11 115.64 116.11 3kwq s THR 85 Ca 0.22 0.14 -0.28 0.00 0.31 0.00 0.00 61.69 62.08 3kwq s THR 85 Cb 0.15 -0.59 0.01 0.00 0.01 0.00 0.00 72.50 72.07 3kwq s THR 85 CO 0.21 0.06 1.01 -0.63 -0.69 0.00 0.00 174.62 174.58 3kwq s ILE 86 N 1.89 4.70 0.37 1.82 1.01 -1.26 -5.00 121.20 124.73 3kwq s ILE 86 Ca -0.06 1.96 0.02 0.00 0.00 0.00 0.00 60.65 62.57 3kwq s ILE 86 Cb -0.10 -4.28 0.02 0.00 0.01 0.00 0.00 42.46 38.10 3kwq s ILE 86 CO -0.12 -0.16 0.14 0.35 0.00 0.00 0.00 174.94 175.15 3kwq n THR 87 N 5.30 0.00 0.26 2.92 -2.24 -1.26 -4.96 114.28 114.30 3kwq n THR 87 Ca 0.11 -1.60 0.17 0.00 -2.27 0.00 0.00 64.05 60.46 3kwq n THR 87 Cb 0.46 0.09 0.88 0.00 -2.10 0.00 0.00 70.33 69.66 3kwq n THR 87 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 3kwq h SER 88 N 0.66 0.00 0.43 3.42 4.64 -1.99 -1.05 113.55 119.65 3kwq h SER 88 Ca -0.27 0.00 -0.24 0.00 -0.47 0.00 0.00 61.79 60.81 3kwq h SER 88 Cb 0.89 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.98 3kwq h SER 88 CO 0.44 0.00 -1.04 -0.09 -0.87 0.00 0.00 176.83 175.26 3kwq h ARG 89 N 0.00 0.37 0.38 4.77 2.43 -1.98 -2.53 114.38 117.81 3kwq h ARG 89 Ca 0.00 -0.45 -0.02 0.00 -0.81 0.00 0.00 59.98 58.70 3kwq h ARG 89 Cb 0.04 0.14 0.00 0.00 -0.42 0.00 0.00 29.97 29.73 3kwq h ARG 89 CO 0.00 1.14 -0.18 0.93 -1.51 0.00 0.00 179.97 180.35 3kwq h GLU 90 N 0.18 -0.49 -1.00 0.20 4.39 -1.58 -2.94 114.58 113.34 3kwq h GLU 90 Ca -0.10 0.03 0.25 0.00 0.34 0.00 0.00 59.36 59.89 3kwq h GLU 90 Cb 1.71 0.11 -0.19 0.00 -0.10 0.00 0.00 28.75 30.28 3kwq h GLU 90 CO 0.18 -0.20 -0.06 0.82 -1.16 0.00 0.00 179.01 178.59 3kwq h ILE 91 N -1.00 0.00 0.00 3.13 1.08 -1.53 0.20 117.51 119.39 3kwq h ILE 91 Ca -0.05 -0.00 -0.00 0.00 -0.39 0.00 0.00 64.86 64.42 3kwq h ILE 91 Cb 0.52 0.00 0.00 0.00 -3.07 0.00 0.00 36.82 34.27 3kwq h ILE 91 CO 0.09 0.00 -0.00 -0.61 -0.69 0.00 0.00 178.15 176.93 3kwq h GLN 92 N 0.00 -0.00 -0.94 2.37 4.15 -1.41 -0.02 115.11 119.26 3kwq h GLN 92 Ca 0.57 0.00 0.28 0.00 0.77 0.00 0.00 58.65 60.27 3kwq h GLN 92 Cb 1.10 0.00 -0.16 0.00 0.21 0.00 0.00 27.48 28.63 3kwq h GLN 92 CO -0.97 -0.00 0.22 1.15 -1.93 0.00 0.00 178.83 177.30 3kwq h THR 93 N -0.00 0.15 -0.81 2.39 2.02 -1.26 2.79 112.91 118.19 3kwq h THR 93 Ca -0.00 -0.04 0.14 0.00 0.77 0.00 0.00 66.41 67.28 3kwq h THR 93 Cb 0.00 0.04 -0.06 0.00 -1.74 0.00 0.00 68.15 66.40 3kwq h THR 93 CO 0.00 0.02 0.53 0.00 0.37 0.00 0.00 175.52 176.44 3kwq h ALA 94 N 1.89 1.93 0.00 6.16 0.00 -0.36 -0.39 119.26 128.49 3kwq h ALA 94 Ca 0.62 0.00 -0.17 0.00 0.00 0.00 0.00 54.91 55.37 3kwq h ALA 94 Cb 1.36 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 19.01 3kwq h ALA 94 CO -0.77 -0.14 -0.81 0.28 0.00 0.00 0.00 179.25 177.81 3kwq h VAL 95 N 0.59 1.42 0.00 0.00 2.07 0.68 -2.75 116.25 118.26 3kwq h VAL 95 Ca 0.40 -2.95 -0.05 0.00 0.82 0.00 0.00 66.70 64.93 3kwq h VAL 95 Cb 0.71 2.66 -0.01 0.00 -1.52 0.00 0.00 31.29 33.14 3kwq h VAL 95 CO -0.16 0.80 -0.22 0.03 0.02 0.00 0.00 177.57 178.04 3kwq h ARG 96 N 0.00 0.00 0.00 1.57 3.08 0.71 -2.40 114.38 117.34 3kwq h ARG 96 Ca -0.01 0.00 -0.25 0.00 0.07 0.00 0.00 59.98 59.80 3kwq h ARG 96 Cb 1.60 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 31.61 3kwq h ARG 96 CO 0.11 0.22 -1.48 -0.07 -1.07 0.00 0.00 179.97 177.67 3kwq h LEU 97 N 0.00 0.00 0.08 3.04 3.38 -1.23 -3.41 115.31 117.17 3kwq h LEU 97 Ca -0.00 0.00 -0.33 0.00 0.09 0.00 0.00 57.88 57.63 3kwq h LEU 97 Cb 1.06 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.78 3kwq h LEU 97 CO 0.03 0.89 -1.85 -0.11 0.09 0.00 0.00 178.44 177.49 3kwq n LEU 98 N -3.07 2.42 -4.90 1.67 7.94 -1.04 -4.97 117.00 115.05 3kwq n LEU 98 Ca -0.12 0.25 -0.28 0.00 -1.11 0.00 0.00 56.01 54.75 3kwq n LEU 98 Cb 0.98 -1.05 -0.01 0.00 0.53 0.00 0.00 43.42 43.87 3kwq n LEU 98 CO 0.45 0.69 0.42 -0.76 -1.11 0.00 0.00 177.39 177.08 3kwq s LEU 99 N -7.26 3.69 0.80 -1.96 1.43 -0.90 -5.09 118.68 109.38 3kwq s LEU 99 Ca -0.26 0.94 -0.11 0.00 -1.03 0.00 0.00 54.13 53.67 3kwq s LEU 99 Cb 0.07 -3.87 0.09 0.00 0.03 0.00 0.00 46.19 42.50 3kwq s LEU 99 CO 0.70 -0.52 1.15 -2.84 0.23 0.00 0.00 176.35 175.06 3kwq s PRO 100 N -4.53 1.89 0.00 1.29 0.02 -1.26 -4.64 135.00 127.76 3kwq s PRO 100 Ca 0.48 -0.06 0.00 0.00 0.02 0.00 0.00 61.00 61.44 3kwq s PRO 100 Cb -0.10 -2.00 0.00 0.00 0.02 0.00 0.00 34.50 32.41 3kwq s PRO 100 CO 0.42 -1.58 0.00 0.41 -0.33 0.00 0.00 177.00 175.91 3kwq n GLY 101 N -3.25 0.00 0.43 0.52 0.00 -1.26 -0.18 105.19 101.44 3kwq n GLY 101 Ca 0.09 0.00 0.24 0.00 0.00 0.00 0.00 46.02 46.35 3kwq n GLY 101 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3kwq h GLU 102 N 0.00 0.22 -0.91 1.61 4.57 -1.99 0.95 114.58 119.02 3kwq h GLU 102 Ca 0.00 -0.01 0.01 0.00 -1.18 0.00 0.00 59.36 58.18 3kwq h GLU 102 Cb 0.00 -0.05 -0.05 0.00 -0.16 0.00 0.00 28.75 28.50 3kwq h GLU 102 CO 0.00 0.15 0.60 -0.07 -1.18 0.00 0.00 179.01 178.51 3kwq h LEU 103 N 0.23 1.05 0.49 1.64 3.38 -1.86 -0.44 115.31 119.81 3kwq h LEU 103 Ca 0.47 -0.03 -0.01 0.00 0.09 0.00 0.00 57.88 58.39 3kwq h LEU 103 Cb 1.46 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.93 3kwq h LEU 103 CO -0.12 0.76 -0.38 0.00 0.09 0.00 0.00 178.44 178.80 3kwq h ALA 104 N 1.33 -0.89 -0.28 1.53 0.00 0.20 -1.36 119.26 119.80 3kwq h ALA 104 Ca 0.33 -0.16 0.06 0.00 0.00 0.00 0.00 54.91 55.15 3kwq h ALA 104 Cb -0.14 0.50 -0.08 0.00 0.00 0.00 0.00 17.79 18.08 3kwq h ALA 104 CO -0.07 -1.02 -0.35 0.87 0.00 0.00 0.00 179.25 178.68 3kwq h LYS 105 N -0.85 -0.32 0.00 0.00 1.57 -1.20 0.35 116.57 116.11 3kwq h LYS 105 Ca -0.05 0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 3kwq h LYS 105 Cb 0.73 0.07 0.00 0.00 0.08 0.00 0.00 32.23 33.11 3kwq h LYS 105 CO 0.01 -0.22 0.00 0.72 -0.57 0.00 0.00 179.45 179.39 3kwq n HIS 106 N -5.42 0.69 0.09 -1.35 8.25 -0.23 -1.88 115.22 115.38 3kwq n HIS 106 Ca -0.01 0.26 -0.23 0.00 -0.26 0.00 0.00 57.72 57.48 3kwq n HIS 106 Cb 0.34 -0.92 -0.15 0.00 1.12 0.00 0.00 29.99 30.38 3kwq n HIS 106 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3kwq h ALA 107 N 2.35 -0.00 -0.56 -1.41 0.00 0.15 -3.03 119.26 116.76 3kwq h ALA 107 Ca 0.00 -0.95 -0.02 0.00 0.00 0.00 0.00 54.91 53.94 3kwq h ALA 107 Cb 0.40 0.30 -0.03 0.00 0.00 0.00 0.00 17.79 18.46 3kwq h ALA 107 CO 0.00 0.76 0.26 0.28 0.00 0.00 0.00 179.25 180.55 3kwq h VAL 108 N -0.03 1.19 0.26 0.00 2.07 -0.09 0.29 116.25 119.94 3kwq h VAL 108 Ca -0.27 -0.54 -0.01 0.00 0.82 0.00 0.00 66.70 66.69 3kwq h VAL 108 Cb 1.99 0.49 0.00 0.00 -1.52 0.00 0.00 31.29 32.25 3kwq h VAL 108 CO 0.19 0.22 -0.12 0.28 0.02 0.00 0.00 177.57 178.16 3kwq h SER 109 N 0.78 -0.29 -0.23 0.57 0.02 -1.45 0.12 113.55 113.07 3kwq h SER 109 Ca 0.19 -0.22 0.07 0.00 -0.84 0.00 0.00 61.79 60.99 3kwq h SER 109 Cb 0.10 0.08 -0.01 0.00 0.14 0.00 0.00 62.40 62.70 3kwq h SER 109 CO -0.02 0.11 0.17 -0.33 -1.14 0.00 0.00 176.83 175.62 3kwq h GLU 110 N -0.75 0.00 0.00 3.45 4.39 -1.40 0.40 114.58 120.67 3kwq h GLU 110 Ca -0.04 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.66 3kwq h GLU 110 Cb 0.50 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.15 3kwq h GLU 110 CO 0.06 0.00 0.00 0.41 -1.16 0.00 0.00 179.01 178.32 3kwq n GLY 111 N -1.57 -1.97 0.30 -3.84 0.00 0.08 -1.59 105.19 96.60 3kwq n GLY 111 Ca 0.03 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.12 3kwq n GLY 111 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3kwq h THR 112 N 0.00 0.21 -0.21 2.61 2.02 -0.18 -1.17 112.91 116.19 3kwq h THR 112 Ca 0.00 -0.02 -0.05 0.00 0.77 0.00 0.00 66.41 67.11 3kwq h THR 112 Cb 0.00 0.14 -0.01 0.00 -1.74 0.00 0.00 68.15 66.54 3kwq h THR 112 CO 0.00 0.01 -0.08 0.50 0.37 0.00 0.00 175.52 176.32 3kwq h LYS 113 N 0.07 0.32 0.00 6.66 3.64 -0.24 0.09 116.57 127.11 3kwq h LYS 113 Ca 0.47 -0.07 -0.15 0.00 -1.27 0.00 0.00 60.65 59.63 3kwq h LYS 113 Cb 0.87 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.62 3kwq h LYS 113 CO -0.78 0.42 -0.72 0.00 -2.27 0.00 0.00 179.45 176.10 3kwq h ALA 114 N 1.62 0.68 0.26 5.00 0.00 -0.22 -2.70 119.26 123.90 3kwq h ALA 114 Ca 0.07 -0.65 -0.01 0.00 0.00 0.00 0.00 54.91 54.31 3kwq h ALA 114 Cb 0.34 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.02 3kwq h ALA 114 CO 0.02 0.90 -0.12 0.28 0.00 0.00 0.00 179.25 180.32 3kwq h VAL 115 N 0.00 0.00 -0.88 0.00 2.07 -1.08 -1.76 116.25 114.61 3kwq h VAL 115 Ca -0.01 -0.56 0.22 0.00 0.82 0.00 0.00 66.70 67.18 3kwq h VAL 115 Cb 1.38 0.00 -0.15 0.00 -1.52 0.00 0.00 31.29 31.00 3kwq h VAL 115 CO 0.09 0.00 0.07 0.74 0.02 0.00 0.00 177.57 178.49 3kwq h THR 116 N -0.90 0.21 -0.36 2.57 2.02 -1.09 0.65 112.91 116.01 3kwq h THR 116 Ca -0.04 -0.03 -0.05 0.00 0.77 0.00 0.00 66.41 67.06 3kwq h THR 116 Cb 0.26 0.11 -0.01 0.00 -1.74 0.00 0.00 68.15 66.77 3kwq h THR 116 CO 0.06 0.02 0.03 0.50 0.37 0.00 0.00 175.52 176.50 3kwq h LYS 117 N 0.09 0.61 -0.06 6.66 3.64 -1.55 -2.84 116.57 123.12 3kwq h LYS 117 Ca 0.52 -0.18 0.02 0.00 -1.27 0.00 0.00 60.65 59.74 3kwq h LYS 117 Cb 1.01 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 32.75 3kwq h LYS 117 CO -0.76 0.70 -0.05 -0.92 -2.27 0.00 0.00 179.45 176.14 3kwq h TYR 118 N 0.44 -0.12 -0.27 1.91 3.20 0.37 -2.41 116.97 120.09 3kwq h TYR 118 Ca 0.11 0.01 0.08 0.00 3.14 0.00 0.00 58.73 62.06 3kwq h TYR 118 Cb 0.40 0.06 -0.01 0.00 1.54 0.00 0.00 36.73 38.72 3kwq h TYR 118 CO 0.03 -0.08 0.39 1.15 -1.64 0.00 0.00 178.16 178.01 3kwq h THR 119 N -0.06 0.27 -0.27 1.81 2.02 0.26 0.65 112.91 117.60 3kwq h THR 119 Ca 0.04 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.22 3kwq h THR 119 Cb 0.12 0.67 0.00 0.00 -1.74 0.00 0.00 68.15 67.21 3kwq h THR 119 CO -0.10 0.00 0.00 -1.54 0.37 0.00 0.00 175.52 174.25 3kwq n SER 120 N -3.48 3.20 -4.13 4.18 3.41 -0.92 -4.66 113.62 111.22 3kwq n SER 120 Ca 0.04 -1.97 -0.41 0.00 -0.26 0.00 0.00 58.87 56.26 3kwq n SER 120 Cb 0.52 -0.17 -0.02 0.00 -0.26 0.00 0.00 64.21 64.29 3kwq n SER 120 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3kwq n ALA 121 N 1.37 4.43 -0.58 7.33 0.00 0.22 -5.11 120.51 128.17 3kwq n ALA 121 Ca 0.18 -4.70 0.00 0.00 0.00 0.00 0.00 53.44 48.91 3kwq n ALA 121 Cb 0.59 -2.17 0.00 0.00 0.00 0.00 0.00 19.45 17.86 3kwq n ALA 121 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67