#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 3.05 0.98 5.56 2.36 -1.26 -5.08 119.74 125.36 3kwq s LYS 31 Ca 0.00 -3.06 -0.13 0.00 -2.55 0.00 0.00 55.97 50.23 3kwq s LYS 31 Cb 0.00 -3.88 0.08 0.00 -1.05 0.00 0.00 37.83 32.98 3kwq s LYS 31 CO 0.00 -1.24 0.50 0.39 1.55 0.00 0.00 175.35 176.54 3kwq n GLU 32 N 2.66 -0.62 0.00 4.03 1.02 -1.26 -5.03 120.64 121.44 3kwq n GLU 32 Ca 0.17 -0.14 0.00 0.00 -0.02 0.00 0.00 57.16 57.17 3kwq n GLU 32 Cb 0.37 -1.93 0.00 0.00 -0.02 0.00 0.00 31.44 29.86 3kwq n GLU 32 CO 0.00 0.00 0.00 -1.13 1.18 0.00 0.00 177.13 177.18 3kwq n SER 33 N -2.03 0.00 -0.19 1.62 3.41 -1.26 -5.03 113.62 110.15 3kwq n SER 33 Ca 0.06 0.00 0.13 0.00 -0.26 0.00 0.00 58.87 58.80 3kwq n SER 33 Cb 0.55 0.00 0.67 0.00 -0.26 0.00 0.00 64.21 65.16 3kwq n SER 33 CO 0.00 0.00 0.00 -1.22 -0.16 0.00 0.00 175.04 173.66 3kwq n TYR 34 N -0.01 0.03 -0.14 7.33 4.02 -1.26 -4.40 117.16 122.73 3kwq n TYR 34 Ca 0.00 -0.02 -0.04 0.00 -0.01 0.00 0.00 57.90 57.84 3kwq n TYR 34 Cb 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 39.34 39.29 3kwq n TYR 34 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3kwq n ALA 35 N -0.49 -0.22 0.30 -0.72 0.00 -1.26 -1.04 120.51 117.08 3kwq n ALA 35 Ca 0.19 0.29 0.17 0.00 0.00 0.00 0.00 53.44 54.08 3kwq n ALA 35 Cb 0.18 0.13 0.80 0.00 0.00 0.00 0.00 19.45 20.57 3kwq n ALA 35 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 177.50 176.66 3kwq h ILE 36 N 0.00 0.00 0.00 0.00 3.07 -2.00 -0.11 117.51 118.47 3kwq h ILE 36 Ca 0.05 -0.19 0.00 0.00 1.55 0.00 0.00 64.86 66.28 3kwq h ILE 36 Cb 0.14 1.02 0.00 0.00 -0.27 0.00 0.00 36.82 37.71 3kwq h ILE 36 CO -0.32 0.00 -1.35 -1.22 -1.05 0.00 0.00 178.15 174.21 3kwq n TYR 37 N -2.75 0.04 0.08 0.16 4.02 -0.45 -3.50 117.16 114.77 3kwq n TYR 37 Ca -0.01 0.01 -0.10 0.00 -0.01 0.00 0.00 57.90 57.79 3kwq n TYR 37 Cb 0.16 -0.24 -0.05 0.00 -0.02 0.00 0.00 39.34 39.18 3kwq n TYR 37 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 176.86 176.13 3kwq h VAL 38 N 0.00 1.52 -0.05 -0.72 2.07 0.67 -3.16 116.25 116.58 3kwq h VAL 38 Ca 0.00 -2.82 -0.16 0.00 0.82 0.00 0.00 66.70 64.53 3kwq h VAL 38 Cb 0.71 2.62 -0.01 0.00 -1.52 0.00 0.00 31.29 33.09 3kwq h VAL 38 CO 0.00 0.82 -0.69 0.22 0.02 0.00 0.00 177.57 177.94 3kwq h TYR 39 N 0.09 0.34 -0.09 1.57 3.20 -1.43 -0.86 116.97 119.78 3kwq h TYR 39 Ca -0.06 -0.15 -0.12 0.00 3.14 0.00 0.00 58.73 61.55 3kwq h TYR 39 Cb 1.65 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 39.85 3kwq h TYR 39 CO 0.03 0.86 -0.46 0.87 -1.64 0.00 0.00 178.16 177.83 3kwq h LYS 40 N 0.17 0.22 0.01 1.82 1.57 -1.60 -2.16 116.57 116.60 3kwq h LYS 40 Ca -0.02 -0.12 -0.00 0.00 -1.87 0.00 0.00 60.65 58.64 3kwq h LYS 40 Cb 1.24 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.55 3kwq h LYS 40 CO 0.11 0.64 -0.00 0.28 -0.57 0.00 0.00 179.45 179.91 3kwq h VAL 41 N 0.18 1.61 -1.14 0.50 2.07 -1.54 -3.20 116.25 114.74 3kwq h VAL 41 Ca 0.01 -1.96 0.34 0.00 0.82 0.00 0.00 66.70 65.91 3kwq h VAL 41 Cb 0.88 2.93 -0.12 0.00 -1.52 0.00 0.00 31.29 33.46 3kwq h VAL 41 CO 0.07 0.50 0.72 0.25 0.02 0.00 0.00 177.57 179.13 3kwq h LEU 42 N -0.86 0.39 -0.20 2.57 5.85 -1.05 0.28 115.31 122.28 3kwq h LEU 42 Ca -0.00 0.13 0.00 0.00 0.84 0.00 0.00 57.88 58.85 3kwq h LEU 42 Cb 0.83 0.08 0.00 0.00 0.37 0.00 0.00 40.66 41.94 3kwq h LEU 42 CO 0.00 -0.07 0.00 0.11 -0.34 0.00 0.00 178.44 178.14 3kwq h LYS 43 N 0.26 0.00 0.00 1.25 1.79 -1.42 -1.80 116.57 116.65 3kwq h LYS 43 Ca 0.71 0.00 -0.17 0.00 -2.18 0.00 0.00 60.65 59.01 3kwq h LYS 43 Cb 1.95 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 32.58 3kwq h LYS 43 CO -0.42 0.00 -1.00 1.96 -1.08 0.00 0.00 179.45 178.91 3kwq h GLN 44 N 0.00 0.00 0.00 3.15 4.20 -0.46 -2.85 115.11 119.15 3kwq h GLN 44 Ca 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 3kwq h GLN 44 Cb 0.92 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.70 3kwq h GLN 44 CO 0.00 0.57 -0.22 0.28 -0.67 0.00 0.00 178.83 178.79 3kwq h VAL 45 N 0.00 0.09 -2.33 -0.54 2.07 -1.47 -3.43 116.25 110.64 3kwq h VAL 45 Ca -0.08 -1.08 -0.60 0.00 0.82 0.00 0.00 66.70 65.77 3kwq h VAL 45 Cb 1.61 0.18 -0.41 0.00 -1.52 0.00 0.00 31.29 31.14 3kwq h VAL 45 CO 0.08 0.03 -0.72 1.41 0.02 0.00 0.00 177.57 178.39 3kwq n HIS 46 N -4.70 2.46 -0.29 1.57 8.25 -0.68 -5.00 115.22 116.83 3kwq n HIS 46 Ca -0.04 -4.01 -0.03 0.00 -0.26 0.00 0.00 57.72 53.38 3kwq n HIS 46 Cb 0.13 -0.47 0.00 0.00 1.12 0.00 0.00 29.99 30.77 3kwq n HIS 46 CO 0.00 0.00 0.00 -2.30 0.64 0.00 0.00 176.34 174.68 3kwq n PRO 47 N 1.30 -0.21 0.00 -0.41 -0.02 -1.07 -0.15 135.00 134.44 3kwq n PRO 47 Ca 0.26 1.13 0.13 0.00 -2.02 0.00 0.00 63.50 63.00 3kwq n PRO 47 Cb 0.43 -1.67 0.74 0.00 -0.02 0.00 0.00 33.50 32.97 3kwq n PRO 47 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 3kwq n ASP 48 N -5.04 0.00 -4.90 2.55 8.00 -1.26 -4.84 116.55 111.06 3kwq n ASP 48 Ca 0.06 -0.64 -0.31 0.00 0.71 0.00 0.00 54.79 54.61 3kwq n ASP 48 Cb 0.27 -0.07 -0.05 0.00 -0.02 0.00 0.00 41.12 41.26 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 -2.13 5.15 0.00 -3.53 2.01 0.79 -5.11 115.64 112.82 3kwq s THR 49 Ca 0.35 0.04 0.00 0.00 0.31 0.00 0.00 61.69 62.39 3kwq s THR 49 Cb 0.18 -3.63 0.00 0.00 0.01 0.00 0.00 72.50 69.05 3kwq s THR 49 CO 0.32 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 174.86 3kwq n GLY 50 N -0.02 6.96 3.50 4.40 0.00 -1.26 -4.89 105.19 113.87 3kwq n GLY 50 Ca -0.02 -1.98 0.01 0.00 0.00 0.00 0.00 46.02 44.02 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 1.28 -0.19 1.25 -0.61 2.07 -1.26 -5.15 121.20 118.59 3kwq s ILE 51 Ca 0.00 0.00 -0.19 0.00 -1.41 0.00 0.00 60.65 59.05 3kwq s ILE 51 Cb 0.00 -1.00 0.30 0.00 0.13 0.00 0.00 42.46 41.89 3kwq s ILE 51 CO 0.00 0.00 1.05 -0.94 -1.91 0.00 0.00 174.94 173.14 3kwq s SER 52 N 1.79 0.44 0.01 4.50 1.04 -1.26 -4.82 113.70 115.40 3kwq s SER 52 Ca -0.05 0.81 -0.26 0.00 0.48 0.00 0.00 55.95 56.93 3kwq s SER 52 Cb -0.04 -1.17 -0.14 0.00 0.10 0.00 0.00 66.02 64.77 3kwq s SER 52 CO -0.15 -4.44 1.09 -1.28 0.98 0.00 0.00 173.24 169.44 3kwq h SER 53 N -2.79 -0.78 -0.65 7.02 0.87 -2.02 -2.57 113.55 112.63 3kwq h SER 53 Ca -0.47 0.03 0.19 0.00 -1.23 0.00 0.00 61.79 60.31 3kwq h SER 53 Cb 1.31 0.20 -0.03 0.00 -0.44 0.00 0.00 62.40 63.45 3kwq h SER 53 CO 0.36 -0.42 0.55 0.11 -0.53 0.00 0.00 176.83 176.91 3kwq h LYS 54 N -1.21 0.00 0.02 2.24 1.57 -1.99 0.54 116.57 117.74 3kwq h LYS 54 Ca -0.09 0.00 -0.21 0.00 -1.87 0.00 0.00 60.65 58.47 3kwq h LYS 54 Cb 0.71 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.01 3kwq h LYS 54 CO 0.16 0.00 -0.95 0.00 -0.57 0.00 0.00 179.45 178.09 3kwq h ALA 55 N 1.50 0.43 0.00 3.86 0.00 -1.89 -2.58 119.26 120.57 3kwq h ALA 55 Ca 0.31 -0.76 -0.12 0.00 0.00 0.00 0.00 54.91 54.34 3kwq h ALA 55 Cb 1.42 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 19.12 3kwq h ALA 55 CO -0.00 0.94 -0.57 1.98 0.00 0.00 0.00 179.25 181.60 3kwq h MET 56 N 0.11 0.00 -0.37 0.00 1.85 -0.52 -2.36 114.93 113.64 3kwq h MET 56 Ca -0.06 0.00 -0.10 0.00 -0.61 0.00 0.00 59.70 58.93 3kwq h MET 56 Cb 1.61 0.00 -0.02 0.00 0.43 0.00 0.00 31.60 33.62 3kwq h MET 56 CO 0.15 0.57 -0.19 1.03 -0.40 0.00 0.00 176.91 178.07 3kwq h SER 57 N 0.00 0.70 -0.44 1.39 0.87 -1.14 -2.17 113.55 112.76 3kwq h SER 57 Ca -0.01 -0.23 -0.12 0.00 -1.23 0.00 0.00 61.79 60.20 3kwq h SER 57 Cb 1.06 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 62.82 3kwq h SER 57 CO 0.07 0.89 -0.21 0.40 -0.53 0.00 0.00 176.83 177.45 3kwq h ILE 58 N 0.62 1.27 0.00 2.23 2.04 -1.03 -2.27 117.51 120.37 3kwq h ILE 58 Ca 0.09 -1.36 0.00 0.00 1.00 0.00 0.00 64.86 64.60 3kwq h ILE 58 Cb 0.66 1.22 0.00 0.00 -0.74 0.00 0.00 36.82 37.96 3kwq h ILE 58 CO 0.05 0.46 0.00 0.23 0.00 0.00 0.00 178.15 178.89 3kwq n MET 59 N -4.18 0.08 -0.01 2.37 2.81 -0.96 -1.02 117.12 116.21 3kwq n MET 59 Ca -0.01 0.15 -0.22 0.00 -1.81 0.00 0.00 57.70 55.81 3kwq n MET 59 Cb 0.44 -1.50 -0.13 0.00 -0.71 0.00 0.00 33.22 31.32 3kwq n MET 59 CO 0.00 0.00 0.00 -0.97 1.51 0.00 0.00 175.97 176.51 3kwq h ASN 60 N 0.00 0.34 -0.60 7.83 -1.24 -1.00 -3.13 115.58 117.79 3kwq h ASN 60 Ca 0.00 -0.86 0.01 0.00 0.71 0.00 0.00 56.30 56.16 3kwq h ASN 60 Cb 0.29 -0.11 -0.03 0.00 0.73 0.00 0.00 38.32 39.20 3kwq h ASN 60 CO 0.00 1.78 0.40 0.28 -1.29 0.00 0.00 177.43 178.59 3kwq h SER 61 N -0.17 0.67 -0.39 1.15 0.02 -0.92 -1.65 113.55 112.26 3kwq h SER 61 Ca -0.40 -0.02 -0.13 0.00 -0.84 0.00 0.00 61.79 60.40 3kwq h SER 61 Cb 1.88 -0.16 -0.01 0.00 0.14 0.00 0.00 62.40 64.24 3kwq h SER 61 CO 0.03 0.48 -0.26 0.15 -1.14 0.00 0.00 176.83 176.09 3kwq h PHE 62 N 0.79 1.02 0.00 3.45 3.57 -1.18 -0.11 116.94 124.48 3kwq h PHE 62 Ca 0.22 -0.27 -0.04 0.00 3.53 0.00 0.00 57.97 61.41 3kwq h PHE 62 Cb -0.06 -0.23 -0.01 0.00 2.79 0.00 0.00 35.95 38.45 3kwq h PHE 62 CO -0.00 1.06 -0.21 0.28 -2.23 0.00 0.00 178.31 177.22 3kwq h VAL 63 N 0.68 0.52 0.23 1.41 2.07 -1.34 -1.02 116.25 118.79 3kwq h VAL 63 Ca 0.08 -1.05 -0.34 0.00 0.82 0.00 0.00 66.70 66.21 3kwq h VAL 63 Cb 0.83 1.72 0.03 0.00 -1.52 0.00 0.00 31.29 32.35 3kwq h VAL 63 CO 0.07 0.20 -1.56 0.78 0.02 0.00 0.00 177.57 177.08 3kwq h ASN 64 N 0.00 0.75 0.46 0.57 2.35 -1.14 -2.42 115.58 116.15 3kwq h ASN 64 Ca -0.00 -0.89 -0.02 0.00 -0.55 0.00 0.00 56.30 54.84 3kwq h ASN 64 Cb 0.70 -0.24 0.00 0.00 0.05 0.00 0.00 38.32 38.83 3kwq h ASN 64 CO 0.03 1.71 -0.23 -0.78 -1.65 0.00 0.00 177.43 176.50 3kwq h ASP 65 N 0.13 -0.56 0.10 5.81 3.58 -0.62 0.63 116.42 125.49 3kwq h ASP 65 Ca -0.28 0.02 -0.03 0.00 0.42 0.00 0.00 57.03 57.17 3kwq h ASP 65 Cb 2.14 0.15 -0.00 0.00 1.72 0.00 0.00 39.33 43.34 3kwq h ASP 65 CO 0.24 -0.39 -0.11 0.58 -2.88 0.00 0.00 179.24 176.68 3kwq h VAL 66 N -0.64 1.09 0.57 2.25 2.07 -1.33 0.08 116.25 120.34 3kwq h VAL 66 Ca -0.06 -0.41 -0.03 0.00 0.82 0.00 0.00 66.70 67.02 3kwq h VAL 66 Cb 0.50 1.20 0.01 0.00 -1.52 0.00 0.00 31.29 31.48 3kwq h VAL 66 CO 0.09 0.12 -0.27 0.15 0.02 0.00 0.00 177.57 177.68 3kwq h PHE 67 N 0.02 -0.71 -0.95 1.57 3.57 -0.86 -1.71 116.94 117.88 3kwq h PHE 67 Ca 0.00 -0.02 0.13 0.00 3.53 0.00 0.00 57.97 61.62 3kwq h PHE 67 Cb 0.21 0.23 -0.08 0.00 2.79 0.00 0.00 35.95 39.11 3kwq h PHE 67 CO 0.00 -0.44 0.60 0.93 -2.23 0.00 0.00 178.31 177.17 3kwq h GLU 68 N -0.98 0.83 0.64 1.11 5.08 -0.68 0.32 114.58 120.90 3kwq h GLU 68 Ca -0.08 -0.05 -0.03 0.00 -1.00 0.00 0.00 59.36 58.20 3kwq h GLU 68 Cb 0.58 -0.19 0.01 0.00 0.50 0.00 0.00 28.75 29.65 3kwq h GLU 68 CO 0.13 0.55 -0.31 0.00 -1.00 0.00 0.00 179.01 178.38 3kwq h ARG 69 N 0.86 -0.82 -0.90 2.33 3.08 -0.98 -1.18 114.38 116.76 3kwq h ARG 69 Ca 0.47 0.06 -0.00 0.00 0.07 0.00 0.00 59.98 60.57 3kwq h ARG 69 Cb 0.58 0.19 -0.04 0.00 0.08 0.00 0.00 29.97 30.78 3kwq h ARG 69 CO -0.23 -0.51 0.55 0.82 -1.07 0.00 0.00 179.97 179.53 3kwq h ILE 70 N -1.06 1.24 0.42 2.04 2.04 -0.89 -2.47 117.51 118.84 3kwq h ILE 70 Ca -0.09 -0.51 -0.02 0.00 1.00 0.00 0.00 64.86 65.24 3kwq h ILE 70 Cb 0.70 -0.04 -0.00 0.00 -0.74 0.00 0.00 36.82 36.74 3kwq h ILE 70 CO 0.14 0.25 -0.29 0.00 0.00 0.00 0.00 178.15 178.25 3kwq h ALA 71 N 1.37 -1.09 -0.83 1.87 0.00 -0.33 -2.06 119.26 118.20 3kwq h ALA 71 Ca 0.32 -0.14 0.11 0.00 0.00 0.00 0.00 54.91 55.21 3kwq h ALA 71 Cb -0.07 0.43 -0.13 0.00 0.00 0.00 0.00 17.79 18.02 3kwq h ALA 71 CO -0.06 -1.07 -0.46 0.78 0.00 0.00 0.00 179.25 178.43 3kwq h GLY 72 N -0.68 -0.39 1.79 0.00 0.00 -0.98 0.32 103.07 103.14 3kwq h GLY 72 Ca -0.06 0.62 0.02 0.00 0.00 0.00 0.00 47.33 47.91 3kwq h GLY 72 CO 0.04 -0.12 0.10 -2.09 0.00 0.00 0.00 176.54 174.47 3kwq h GLU 73 N -0.09 0.11 -0.05 4.80 4.57 -1.44 0.24 114.58 122.72 3kwq h GLU 73 Ca 0.23 -0.01 -0.17 0.00 -1.18 0.00 0.00 59.36 58.23 3kwq h GLU 73 Cb 0.53 -0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 29.09 3kwq h GLU 73 CO -0.86 0.07 -0.72 0.00 -1.18 0.00 0.00 179.01 176.32 3kwq h ALA 74 N 1.92 0.69 0.83 2.92 0.00 0.15 -0.65 119.26 125.12 3kwq h ALA 74 Ca 0.06 -0.62 -0.04 0.00 0.00 0.00 0.00 54.91 54.31 3kwq h ALA 74 Cb 0.11 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 17.83 3kwq h ALA 74 CO -0.01 0.80 -0.40 1.03 0.00 0.00 0.00 179.25 180.67 3kwq h SER 75 N 0.17 -0.95 -0.35 0.00 0.87 0.27 -2.89 113.55 110.68 3kwq h SER 75 Ca -0.02 0.02 0.08 0.00 -1.23 0.00 0.00 61.79 60.64 3kwq h SER 75 Cb 1.28 0.25 -0.08 0.00 -0.44 0.00 0.00 62.40 63.40 3kwq h SER 75 CO 0.11 -0.62 -0.21 0.03 -0.53 0.00 0.00 176.83 175.61 3kwq h ARG 76 N -1.22 -0.15 -1.33 2.24 2.47 -1.07 0.27 114.38 115.58 3kwq h ARG 76 Ca -0.11 0.01 0.39 0.00 -1.26 0.00 0.00 59.98 59.00 3kwq h ARG 76 Cb 0.87 0.03 -0.06 0.00 -1.65 0.00 0.00 29.97 29.17 3kwq h ARG 76 CO 0.19 -0.10 0.96 -0.07 0.56 0.00 0.00 179.97 181.50 3kwq h LEU 77 N -0.16 0.01 0.05 3.04 3.38 -1.09 0.12 115.31 120.66 3kwq h LEU 77 Ca 0.18 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.15 3kwq h LEU 77 Cb 0.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.18 3kwq h LEU 77 CO -0.45 -0.00 -0.02 0.00 0.09 0.00 0.00 178.44 178.06 3kwq h ALA 78 N 1.34 -0.27 -0.96 1.53 0.00 -0.27 -3.26 119.26 117.36 3kwq h ALA 78 Ca 0.64 -0.01 0.28 0.00 0.00 0.00 0.00 54.91 55.81 3kwq h ALA 78 Cb 2.54 0.03 -0.17 0.00 0.00 0.00 0.00 17.79 20.18 3kwq h ALA 78 CO -0.02 -0.27 0.12 0.45 0.00 0.00 0.00 179.25 179.53 3kwq h HIS 79 N -0.21 0.11 -0.65 0.00 3.86 -0.52 0.30 115.15 118.05 3kwq h HIS 79 Ca -0.01 0.06 0.04 0.00 -1.16 0.00 0.00 60.37 59.30 3kwq h HIS 79 Cb 0.05 0.11 -0.04 0.00 1.06 0.00 0.00 27.41 28.59 3kwq h HIS 79 CO 0.05 -0.40 0.39 1.88 0.86 0.00 0.00 177.93 180.71 3kwq h TYR 80 N 0.04 0.73 -0.26 2.45 0.05 -0.99 -1.12 116.97 117.88 3kwq h TYR 80 Ca 0.61 0.02 0.00 0.00 0.05 0.00 0.00 58.73 59.42 3kwq h TYR 80 Cb 1.31 -0.24 0.00 0.00 1.01 0.00 0.00 36.73 38.82 3kwq h TYR 80 CO -0.40 0.41 0.00 0.09 -1.05 0.00 0.00 178.16 177.20 3kwq n ASN 81 N -4.72 2.20 -3.58 3.88 3.02 0.96 -4.94 115.26 112.08 3kwq n ASN 81 Ca 0.07 -2.18 -0.18 0.00 -0.03 0.00 0.00 54.58 52.26 3kwq n ASN 81 Cb 0.10 -0.38 0.00 0.00 -0.61 0.00 0.00 39.78 38.89 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 0.30 -1.43 -3.86 3.52 5.02 -0.42 -4.99 118.16 116.29 3kwq n LYS 82 Ca 0.10 0.95 -0.12 0.00 -2.02 0.00 0.00 58.31 57.22 3kwq n LYS 82 Cb 0.43 -3.42 -0.14 0.00 -0.02 0.00 0.00 35.03 31.89 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 -4.47 0.00 0.01 1.97 1.81 -1.15 -5.00 118.95 112.12 3kwq s ARG 83 Ca 0.03 0.03 0.25 0.00 -1.72 0.00 0.00 55.73 54.32 3kwq s ARG 83 Cb -0.01 -0.02 0.41 0.00 -0.45 0.00 0.00 34.95 34.87 3kwq s ARG 83 CO 0.85 -0.02 1.35 0.43 -0.68 0.00 0.00 175.30 177.23 3kwq n SER 84 N 3.20 0.56 -4.55 0.23 7.64 -1.26 -4.15 113.62 115.28 3kwq n SER 84 Ca -0.14 -0.29 -0.36 0.00 1.01 0.00 0.00 58.87 59.10 3kwq n SER 84 Cb 0.59 0.34 -0.11 0.00 -1.01 0.00 0.00 64.21 64.01 3kwq n SER 84 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 3kwq s THR 85 N -3.02 4.71 -1.05 0.44 2.01 -1.26 -5.04 115.64 112.43 3kwq s THR 85 Ca 0.10 -0.04 -0.12 0.00 0.31 0.00 0.00 61.69 61.94 3kwq s THR 85 Cb 0.17 -3.18 0.24 0.00 0.01 0.00 0.00 72.50 69.74 3kwq s THR 85 CO 0.72 0.37 1.09 -0.63 -0.69 0.00 0.00 174.62 175.48 3kwq s ILE 86 N 1.14 5.68 0.48 1.82 1.01 -1.26 -4.91 121.20 125.16 3kwq s ILE 86 Ca 0.05 -2.97 -0.06 0.00 0.00 0.00 0.00 60.65 57.67 3kwq s ILE 86 Cb -0.14 -4.64 0.11 0.00 0.01 0.00 0.00 42.46 37.80 3kwq s ILE 86 CO 0.04 -1.25 0.65 0.35 0.00 0.00 0.00 174.94 174.74 3kwq n THR 87 N 3.48 0.00 -0.32 2.92 -2.24 -1.26 -4.91 114.28 111.95 3kwq n THR 87 Ca 0.24 -0.60 -0.03 0.00 -2.27 0.00 0.00 64.05 61.39 3kwq n THR 87 Cb 0.42 -1.58 0.12 0.00 -2.10 0.00 0.00 70.33 67.19 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 -0.76 1.09 -0.57 3.42 4.64 -2.00 -2.63 113.55 116.73 3kwq h SER 88 Ca -0.21 -0.07 0.12 0.00 -0.47 0.00 0.00 61.79 61.15 3kwq h SER 88 Cb 0.63 -0.27 -0.11 0.00 -0.31 0.00 0.00 62.40 62.34 3kwq h SER 88 CO 0.17 0.84 -0.13 -0.09 -0.87 0.00 0.00 176.83 176.75 3kwq h ARG 89 N 1.24 0.01 -0.04 4.77 2.43 -1.99 -1.25 114.38 119.55 3kwq h ARG 89 Ca 0.32 -0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.49 3kwq h ARG 89 Cb -0.04 -0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.51 3kwq h ARG 89 CO -0.06 0.01 0.02 0.93 -1.51 0.00 0.00 179.97 179.36 3kwq h GLU 90 N 0.01 0.06 -0.93 0.20 3.07 -1.83 -2.18 114.58 112.98 3kwq h GLU 90 Ca 0.28 -0.01 0.23 0.00 -0.50 0.00 0.00 59.36 59.36 3kwq h GLU 90 Cb 0.43 -0.01 -0.13 0.00 -0.84 0.00 0.00 28.75 28.20 3kwq h GLU 90 CO -0.58 0.11 0.46 0.82 -1.40 0.00 0.00 179.01 178.42 3kwq h ILE 91 N -0.01 0.49 0.00 3.13 1.08 -1.09 0.25 117.51 121.36 3kwq h ILE 91 Ca 0.01 -0.15 0.00 0.00 -0.39 0.00 0.00 64.86 64.33 3kwq h ILE 91 Cb 0.07 -0.00 0.00 0.00 -3.07 0.00 0.00 36.82 33.82 3kwq h ILE 91 CO -0.00 0.08 0.00 1.67 -0.69 0.00 0.00 178.15 179.21 3kwq n GLN 92 N -5.00 0.00 -0.33 2.37 7.27 -0.58 -0.79 117.38 120.32 3kwq n GLN 92 Ca 0.24 0.49 0.29 0.00 0.07 0.00 0.00 57.00 58.09 3kwq n GLN 92 Cb 0.69 -1.45 0.55 0.00 2.41 0.00 0.00 30.24 32.44 3kwq n GLN 92 CO 0.00 0.00 0.00 1.15 0.07 0.00 0.00 177.06 178.28 3kwq h THR 93 N 0.00 0.12 0.00 1.69 2.02 -0.89 1.10 112.91 116.95 3kwq h THR 93 Ca 0.00 -0.04 -0.10 0.00 0.77 0.00 0.00 66.41 67.04 3kwq h THR 93 Cb 0.00 -0.02 -0.01 0.00 -1.74 0.00 0.00 68.15 66.38 3kwq h THR 93 CO 0.00 0.02 -0.46 0.00 0.37 0.00 0.00 175.52 175.46 3kwq h ALA 94 N 1.94 1.05 0.00 6.16 0.00 -0.20 -1.47 119.26 126.73 3kwq h ALA 94 Ca 0.81 -0.42 -0.16 0.00 0.00 0.00 0.00 54.91 55.14 3kwq h ALA 94 Cb 2.03 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 19.72 3kwq h ALA 94 CO -0.70 0.57 -0.75 0.28 0.00 0.00 0.00 179.25 178.65 3kwq h VAL 95 N 0.00 1.28 0.00 0.00 2.07 0.32 -2.05 116.25 117.87 3kwq h VAL 95 Ca -0.00 -2.81 -0.11 0.00 0.82 0.00 0.00 66.70 64.60 3kwq h VAL 95 Cb 0.92 2.63 -0.02 0.00 -1.52 0.00 0.00 31.29 33.31 3kwq h VAL 95 CO 0.06 0.73 -0.52 0.03 0.02 0.00 0.00 177.57 177.89 3kwq h ARG 96 N 0.00 0.00 0.18 1.57 3.08 -0.34 -1.88 114.38 117.00 3kwq h ARG 96 Ca -0.01 0.00 -0.33 0.00 0.07 0.00 0.00 59.98 59.71 3kwq h ARG 96 Cb 1.57 0.00 0.01 0.00 0.08 0.00 0.00 29.97 31.63 3kwq h ARG 96 CO 0.10 0.52 -1.62 -0.07 -1.07 0.00 0.00 179.97 177.83 3kwq h LEU 97 N 0.00 0.61 0.24 3.04 3.38 -1.19 -3.40 115.31 117.98 3kwq h LEU 97 Ca -0.01 -0.81 -0.33 0.00 0.09 0.00 0.00 57.88 56.82 3kwq h LEU 97 Cb 1.04 -0.20 0.03 0.00 0.09 0.00 0.00 40.66 41.63 3kwq h LEU 97 CO 0.07 1.67 -1.49 -0.07 0.09 0.00 0.00 178.44 178.70 3kwq h LEU 98 N 0.11 0.79 -9.89 1.67 3.38 -1.36 -3.47 115.31 106.54 3kwq h LEU 98 Ca -0.29 -0.92 -0.55 0.00 0.09 0.00 0.00 57.88 56.20 3kwq h LEU 98 Cb 2.09 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 42.55 3kwq h LEU 98 CO 0.20 1.71 -0.09 -0.76 0.09 0.00 0.00 178.44 179.59 3kwq s LEU 99 N -7.57 4.28 -0.07 1.67 1.43 -0.71 -5.05 118.68 112.66 3kwq s LEU 99 Ca -0.11 1.03 -0.30 0.00 -1.03 0.00 0.00 54.13 53.72 3kwq s LEU 99 Cb 0.04 -3.41 -0.04 0.00 0.03 0.00 0.00 46.19 42.81 3kwq s LEU 99 CO 0.93 0.04 1.37 -2.84 0.23 0.00 0.00 176.35 176.08 3kwq s PRO 100 N -2.25 4.26 0.00 1.29 0.02 -1.26 -4.56 135.00 132.50 3kwq s PRO 100 Ca 0.41 1.87 0.00 0.00 0.02 0.00 0.00 61.00 63.30 3kwq s PRO 100 Cb -0.14 -3.71 0.00 0.00 0.02 0.00 0.00 34.50 30.67 3kwq s PRO 100 CO 0.20 -0.65 0.00 0.41 -0.33 0.00 0.00 177.00 176.63 3kwq n GLY 101 N 3.68 0.00 0.13 0.52 0.00 -1.26 -0.08 105.19 108.18 3kwq n GLY 101 Ca 0.14 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.08 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 -0.03 -1.00 1.61 4.57 -1.99 -0.62 114.58 117.11 3kwq h GLU 102 Ca 0.00 0.00 0.30 0.00 -1.18 0.00 0.00 59.36 58.49 3kwq h GLU 102 Cb 0.00 0.01 -0.14 0.00 -0.16 0.00 0.00 28.75 28.46 3kwq h GLU 102 CO 0.00 -0.02 0.58 1.25 -1.18 0.00 0.00 179.01 179.63 3kwq h LEU 103 N -0.04 0.56 -0.11 1.64 5.85 -0.85 0.36 115.31 122.72 3kwq h LEU 103 Ca 0.11 0.18 -0.23 0.00 0.84 0.00 0.00 57.88 58.78 3kwq h LEU 103 Cb 0.19 0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.33 3kwq h LEU 103 CO -0.23 -0.07 -1.01 0.00 -0.34 0.00 0.00 178.44 176.78 3kwq h ALA 104 N 1.82 0.35 -0.09 1.25 0.00 -1.08 -1.53 119.26 119.98 3kwq h ALA 104 Ca 0.71 -0.79 0.03 0.00 0.00 0.00 0.00 54.91 54.86 3kwq h ALA 104 Cb 1.56 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 19.27 3kwq h ALA 104 CO -0.57 0.96 -0.08 -0.22 0.00 0.00 0.00 179.25 179.34 3kwq h LYS 105 N 0.10 -0.09 -0.02 0.00 3.64 0.12 0.10 116.57 120.42 3kwq h LYS 105 Ca -0.07 0.01 -0.16 0.00 -1.27 0.00 0.00 60.65 59.15 3kwq h LYS 105 Cb 1.69 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 33.52 3kwq h LYS 105 CO 0.16 -0.06 -0.73 0.45 -2.27 0.00 0.00 179.45 177.00 3kwq h HIS 106 N -0.09 0.20 -0.12 1.91 3.86 -1.38 -2.86 115.15 116.66 3kwq h HIS 106 Ca 0.06 -0.09 -0.16 0.00 -1.16 0.00 0.00 60.37 59.02 3kwq h HIS 106 Cb 0.18 -0.03 -0.01 0.00 1.06 0.00 0.00 27.41 28.62 3kwq h HIS 106 CO -0.19 0.82 -0.62 0.00 0.86 0.00 0.00 177.93 178.80 3kwq h ALA 107 N 1.16 0.72 -0.33 2.45 0.00 -1.05 -1.65 119.26 120.56 3kwq h ALA 107 Ca -0.02 -0.55 -0.07 0.00 0.00 0.00 0.00 54.91 54.28 3kwq h ALA 107 Cb 1.28 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.98 3kwq h ALA 107 CO 0.11 0.72 -0.07 0.28 0.00 0.00 0.00 179.25 180.28 3kwq h VAL 108 N 0.30 1.22 0.16 0.00 2.07 -0.73 -1.93 116.25 117.35 3kwq h VAL 108 Ca -0.01 -0.95 -0.01 0.00 0.82 0.00 0.00 66.70 66.55 3kwq h VAL 108 Cb 1.15 1.05 0.00 0.00 -1.52 0.00 0.00 31.29 31.98 3kwq h VAL 108 CO 0.11 0.32 -0.08 0.77 0.02 0.00 0.00 177.57 178.71 3kwq h SER 109 N 0.51 -0.19 -0.97 0.57 4.64 -1.36 -1.64 113.55 115.11 3kwq h SER 109 Ca 0.10 -0.26 0.22 0.00 -0.47 0.00 0.00 61.79 61.39 3kwq h SER 109 Cb 0.44 0.05 -0.18 0.00 -0.31 0.00 0.00 62.40 62.40 3kwq h SER 109 CO 0.02 0.37 -0.13 -0.33 -0.87 0.00 0.00 176.83 175.89 3kwq h GLU 110 N -0.97 0.01 0.14 4.77 4.39 -1.31 0.55 114.58 122.15 3kwq h GLU 110 Ca -0.02 -0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.67 3kwq h GLU 110 Cb 0.43 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.08 3kwq h GLU 110 CO 0.04 0.00 -0.07 0.78 -1.16 0.00 0.00 179.01 178.60 3kwq h GLY 111 N 0.01 -0.19 2.00 -3.84 0.00 -1.37 -0.24 103.07 99.44 3kwq h GLY 111 Ca 0.51 0.07 -0.03 0.00 0.00 0.00 0.00 47.33 47.88 3kwq h GLY 111 CO -0.96 -0.07 -0.15 -0.84 0.00 0.00 0.00 176.54 174.52 3kwq h THR 112 N -0.21 1.06 0.00 4.70 2.02 0.49 -1.49 112.91 119.47 3kwq h THR 112 Ca -0.02 -0.51 -0.00 0.00 0.77 0.00 0.00 66.41 66.66 3kwq h THR 112 Cb 0.17 1.28 0.00 0.00 -1.74 0.00 0.00 68.15 67.85 3kwq h THR 112 CO 0.03 0.14 -0.00 0.50 0.37 0.00 0.00 175.52 176.56 3kwq h LYS 113 N 0.00 -0.00 -0.49 6.66 3.64 0.39 -1.07 116.57 125.69 3kwq h LYS 113 Ca -0.00 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.37 3kwq h LYS 113 Cb 0.26 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.06 3kwq h LYS 113 CO 0.02 0.43 0.25 0.00 -2.27 0.00 0.00 179.45 177.88 3kwq h ALA 114 N 0.57 1.52 -0.04 5.00 0.00 -0.71 -0.08 119.26 125.52 3kwq h ALA 114 Ca -0.00 -0.09 -0.22 0.00 0.00 0.00 0.00 54.91 54.60 3kwq h ALA 114 Cb 0.43 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.02 3kwq h ALA 114 CO 0.00 0.40 -0.89 0.28 0.00 0.00 0.00 179.25 179.04 3kwq h VAL 115 N 0.69 1.36 -0.25 0.00 2.07 -1.24 -2.80 116.25 116.07 3kwq h VAL 115 Ca 0.18 -2.29 -0.03 0.00 0.82 0.00 0.00 66.70 65.38 3kwq h VAL 115 Cb 0.05 2.29 -0.01 0.00 -1.52 0.00 0.00 31.29 32.10 3kwq h VAL 115 CO -0.03 0.69 0.05 0.74 0.02 0.00 0.00 177.57 179.05 3kwq h THR 116 N 0.30 1.22 0.00 2.57 2.02 -0.67 -1.70 112.91 116.66 3kwq h THR 116 Ca -0.07 -0.74 -0.00 0.00 0.77 0.00 0.00 66.41 66.37 3kwq h THR 116 Cb 1.51 1.22 -0.00 0.00 -1.74 0.00 0.00 68.15 69.14 3kwq h THR 116 CO 0.16 0.24 -0.02 0.50 0.37 0.00 0.00 175.52 176.76 3kwq h LYS 117 N 0.23 0.00 0.00 6.66 3.64 -1.05 -1.77 116.57 124.28 3kwq h LYS 117 Ca 0.08 0.00 -0.04 0.00 -1.27 0.00 0.00 60.65 59.42 3kwq h LYS 117 Cb 0.31 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.12 3kwq h LYS 117 CO 0.00 0.02 -0.26 -0.92 -2.27 0.00 0.00 179.45 176.02 3kwq h TYR 118 N 0.00 0.00 -0.18 1.91 3.20 -1.19 -3.37 116.97 117.33 3kwq h TYR 118 Ca -0.00 0.00 0.05 0.00 3.14 0.00 0.00 58.73 61.92 3kwq h TYR 118 Cb 0.08 0.00 -0.06 0.00 1.54 0.00 0.00 36.73 38.29 3kwq h TYR 118 CO 0.00 0.76 -0.17 1.15 -1.64 0.00 0.00 178.16 178.26 3kwq h THR 119 N -1.00 0.53 -0.02 1.81 2.02 -1.14 -2.98 112.91 112.13 3kwq h THR 119 Ca -0.06 0.00 -0.71 0.00 0.77 0.00 0.00 66.41 66.41 3kwq h THR 119 Cb 0.77 0.53 -0.04 0.00 -1.74 0.00 0.00 68.15 67.68 3kwq h THR 119 CO -0.04 0.00 3.08 -1.20 0.37 0.00 0.00 175.52 177.73 3kwq n SER 120 N -5.32 3.83 -3.66 4.18 7.64 -0.68 -4.71 113.62 114.89 3kwq n SER 120 Ca -0.02 -2.83 -0.00 0.00 1.01 0.00 0.00 58.87 57.02 3kwq n SER 120 Cb 0.24 -1.64 -0.00 0.00 -1.01 0.00 0.00 64.21 61.80 3kwq n SER 120 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3kwq s ALA 121 N 3.31 -2.01 -1.60 -0.43 0.00 -1.13 -4.84 121.76 115.06 3kwq s ALA 121 Ca 0.48 0.37 0.13 0.00 0.00 0.00 0.00 51.96 52.93 3kwq s ALA 121 Cb 0.14 0.52 0.10 0.00 0.00 0.00 0.00 23.12 23.88 3kwq s ALA 121 CO -0.08 -1.06 0.91 0.36 0.00 0.00 0.00 175.76 175.89