#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kuy s THR 29 N 0.00 2.21 0.44 3.15 -1.32 -1.26 -4.91 115.64 113.95 3kuy s THR 29 Ca 0.00 0.18 -0.24 0.00 -1.21 0.00 0.00 61.69 60.41 3kuy s THR 29 Cb 0.00 -3.10 -0.08 0.00 -1.51 0.00 0.00 72.50 67.81 3kuy s THR 29 CO 0.00 0.02 1.26 -0.13 -2.21 0.00 0.00 174.62 173.55 3kuy s ARG 30 N -2.58 3.79 -0.49 7.08 0.52 -1.26 -5.01 118.95 121.01 3kuy s ARG 30 Ca 0.64 2.02 -0.02 0.00 -0.52 0.00 0.00 55.73 57.86 3kuy s ARG 30 Cb -0.41 -2.58 0.13 0.00 0.52 0.00 0.00 34.95 32.61 3kuy s ARG 30 CO 0.51 -0.59 0.28 0.15 0.02 0.00 0.00 175.30 175.67 3kuy s LYS 31 N -2.47 2.15 0.60 3.54 -0.14 -1.26 -5.11 119.74 117.05 3kuy s LYS 31 Ca 0.61 -2.14 -0.16 0.00 -1.36 0.00 0.00 55.97 52.92 3kuy s LYS 31 Cb -0.35 -3.58 -0.03 0.00 -1.68 0.00 0.00 37.83 32.19 3kuy s LYS 31 CO 0.44 -1.10 1.09 -1.21 -0.76 0.00 0.00 175.35 173.80 3kuy s GLU 32 N 0.58 3.16 -0.09 1.68 2.02 -1.26 -5.05 118.70 119.73 3kuy s GLU 32 Ca 0.12 1.35 -0.30 0.00 0.02 0.00 0.00 54.97 56.16 3kuy s GLU 32 Cb -0.22 -2.00 0.10 0.00 0.10 0.00 0.00 34.13 32.11 3kuy s GLU 32 CO -0.04 -0.96 0.86 0.45 0.02 0.00 0.00 175.26 175.59 3kuy s SER 33 N -2.49 -0.48 0.00 -0.19 0.15 -1.26 -5.02 113.70 104.41 3kuy s SER 33 Ca 0.67 0.46 0.23 0.00 0.70 0.00 0.00 55.95 58.01 3kuy s SER 33 Cb -0.19 0.41 1.34 0.00 -1.71 0.00 0.00 66.02 65.87 3kuy s SER 33 CO 0.36 -0.49 1.87 -1.22 1.20 0.00 0.00 173.24 174.96 3kuy n TYR 34 N 0.65 0.01 -0.23 3.44 4.02 -1.26 -4.58 117.16 119.22 3kuy n TYR 34 Ca -0.14 -0.01 0.01 0.00 -0.01 0.00 0.00 57.90 57.76 3kuy n TYR 34 Cb 0.58 0.00 0.09 0.00 -0.02 0.00 0.00 39.34 39.99 3kuy n TYR 34 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3kuy h ALA 35 N 3.78 0.53 -0.48 -0.72 0.00 -1.95 -1.16 119.26 119.25 3kuy h ALA 35 Ca 0.00 0.24 -0.11 0.00 0.00 0.00 0.00 54.91 55.04 3kuy h ALA 35 Cb 0.05 0.46 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 3kuy h ALA 35 CO 0.00 -0.42 -0.14 -0.84 0.00 0.00 0.00 179.25 177.85 3kuy h ILE 36 N 0.04 1.27 -0.06 0.00 3.07 -1.99 -0.60 117.51 119.23 3kuy h ILE 36 Ca 0.34 -1.29 -0.06 0.00 1.55 0.00 0.00 64.86 65.40 3kuy h ILE 36 Cb 0.54 1.10 -0.01 0.00 -0.27 0.00 0.00 36.82 38.17 3kuy h ILE 36 CO -0.65 0.44 -0.23 1.88 -1.05 0.00 0.00 178.15 178.54 3kuy h TYR 37 N 0.80 0.11 -0.29 0.16 -1.99 -1.75 0.33 116.97 114.34 3kuy h TYR 37 Ca 0.12 -0.02 -0.05 0.00 2.00 0.00 0.00 58.73 60.78 3kuy h TYR 37 Cb 0.70 -0.03 -0.01 0.00 2.00 0.00 0.00 36.73 39.39 3kuy h TYR 37 CO 0.05 0.34 -0.01 0.28 -0.00 0.00 0.00 178.16 178.82 3kuy h VAL 38 N 0.10 1.26 -0.41 -2.88 2.07 -0.79 -2.44 116.25 113.16 3kuy h VAL 38 Ca 0.02 -0.95 -0.02 0.00 0.82 0.00 0.00 66.70 66.57 3kuy h VAL 38 Cb 0.47 1.32 -0.02 0.00 -1.52 0.00 0.00 31.29 31.54 3kuy h VAL 38 CO 0.03 0.31 0.19 0.22 0.02 0.00 0.00 177.57 178.34 3kuy h TYR 39 N 0.30 0.59 -0.57 1.57 3.20 -0.11 0.17 116.97 122.12 3kuy h TYR 39 Ca 0.08 -0.03 0.09 0.00 3.14 0.00 0.00 58.73 62.01 3kuy h TYR 39 Cb 0.45 -0.18 -0.07 0.00 1.54 0.00 0.00 36.73 38.46 3kuy h TYR 39 CO 0.04 0.50 0.19 0.87 -1.64 0.00 0.00 178.16 178.12 3kuy h LYS 40 N 0.51 0.35 -0.37 1.82 1.57 -0.41 -2.33 116.57 117.71 3kuy h LYS 40 Ca 0.14 -0.02 -0.03 0.00 -1.87 0.00 0.00 60.65 58.86 3kuy h LYS 40 Cb 0.13 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.35 3kuy h LYS 40 CO -0.02 0.23 0.10 0.28 -0.57 0.00 0.00 179.45 179.48 3kuy h VAL 41 N 0.36 1.22 -0.42 0.50 2.07 -0.91 -2.56 116.25 116.51 3kuy h VAL 41 Ca 0.28 -0.75 0.08 0.00 0.82 0.00 0.00 66.70 67.14 3kuy h VAL 41 Cb 0.35 1.00 -0.09 0.00 -1.52 0.00 0.00 31.29 31.02 3kuy h VAL 41 CO -0.30 0.26 -0.30 0.25 0.02 0.00 0.00 177.57 177.50 3kuy h LEU 42 N 0.46 -0.99 -1.31 2.57 5.85 -0.16 -1.37 115.31 120.35 3kuy h LEU 42 Ca 0.12 0.19 -0.06 0.00 0.84 0.00 0.00 57.88 58.96 3kuy h LEU 42 Cb 0.29 0.48 -0.01 0.00 0.37 0.00 0.00 40.66 41.79 3kuy h LEU 42 CO -0.00 -0.30 -0.24 0.11 -0.34 0.00 0.00 178.44 177.67 3kuy h LYS 43 N -0.21 0.17 0.00 1.25 1.79 -1.36 0.82 116.57 119.03 3kuy h LYS 43 Ca 0.19 -0.05 -0.01 0.00 -2.18 0.00 0.00 60.65 58.60 3kuy h LYS 43 Cb 0.52 -0.02 -0.00 0.00 -1.58 0.00 0.00 32.23 31.15 3kuy h LYS 43 CO -0.54 0.40 -0.03 1.96 -1.08 0.00 0.00 179.45 180.16 3kuy h GLN 44 N 0.15 0.00 0.00 3.15 4.20 -0.84 -2.77 115.11 119.01 3kuy h GLN 44 Ca 0.03 0.00 -0.07 0.00 0.06 0.00 0.00 58.65 58.66 3kuy h GLN 44 Cb 0.51 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.27 3kuy h GLN 44 CO 0.04 0.03 -1.34 0.28 -0.67 0.00 0.00 178.83 177.17 3kuy n VAL 45 N -3.33 0.27 -2.99 -0.54 0.31 -0.44 -4.86 118.33 106.75 3kuy n VAL 45 Ca -0.02 -0.20 -0.15 0.00 -0.01 0.00 0.00 64.34 63.96 3kuy n VAL 45 Cb 0.15 -0.54 -0.02 0.00 -0.91 0.00 0.00 33.84 32.52 3kuy n VAL 45 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 3kuy n HIS 46 N -2.07 -2.22 0.26 3.52 8.25 0.27 -5.01 115.22 118.23 3kuy n HIS 46 Ca -0.07 -2.44 0.09 0.00 -0.26 0.00 0.00 57.72 55.05 3kuy n HIS 46 Cb 0.54 0.80 0.67 0.00 1.12 0.00 0.00 29.99 33.11 3kuy n HIS 46 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 3kuy h PRO 47 N 4.53 0.00 -0.57 -0.41 0.11 -1.65 0.24 132.00 134.25 3kuy h PRO 47 Ca 0.03 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.14 3kuy h PRO 47 Cb 0.99 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.10 3kuy h PRO 47 CO 0.30 0.07 0.00 -0.25 -0.21 0.00 0.00 178.00 177.91 3kuy n ASP 48 N -4.22 3.18 -4.51 -2.05 8.00 -1.26 -4.87 116.55 110.81 3kuy n ASP 48 Ca -0.03 -2.21 -0.33 0.00 0.71 0.00 0.00 54.79 52.93 3kuy n ASP 48 Cb 0.15 -0.43 -0.12 0.00 -0.02 0.00 0.00 41.12 40.69 3kuy n ASP 48 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 3kuy s THR 49 N -1.62 3.49 0.31 -3.53 2.01 0.86 -5.13 115.64 112.03 3kuy s THR 49 Ca 0.34 -0.54 0.04 0.00 0.31 0.00 0.00 61.69 61.84 3kuy s THR 49 Cb 0.21 -2.44 0.04 0.00 0.01 0.00 0.00 72.50 70.31 3kuy s THR 49 CO 0.19 0.56 0.30 0.61 -0.69 0.00 0.00 174.62 175.59 3kuy n GLY 50 N 2.72 2.56 3.34 4.40 0.00 -1.26 -4.79 105.19 112.15 3kuy n GLY 50 Ca -0.18 -2.22 -0.11 0.00 0.00 0.00 0.00 46.02 43.51 3kuy n GLY 50 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3kuy s ILE 51 N -1.31 -0.02 0.83 -0.61 2.07 -1.26 -5.15 121.20 115.76 3kuy s ILE 51 Ca 0.23 0.06 -0.12 0.00 -1.41 0.00 0.00 60.65 59.40 3kuy s ILE 51 Cb -0.02 -0.67 0.09 0.00 0.13 0.00 0.00 42.46 41.99 3kuy s ILE 51 CO 0.14 0.02 1.17 -0.94 -1.91 0.00 0.00 174.94 173.43 3kuy s SER 52 N 1.13 4.31 0.08 4.50 1.04 -1.26 -4.84 113.70 118.66 3kuy s SER 52 Ca -0.07 0.81 -0.22 0.00 0.48 0.00 0.00 55.95 56.94 3kuy s SER 52 Cb -0.07 -1.31 -0.13 0.00 0.10 0.00 0.00 66.02 64.61 3kuy s SER 52 CO -0.10 -2.03 1.68 0.28 0.98 0.00 0.00 173.24 174.05 3kuy h SER 53 N -1.14 0.07 -0.54 7.02 0.02 -2.02 0.26 113.55 117.22 3kuy h SER 53 Ca -0.47 -0.07 -0.03 0.00 -0.84 0.00 0.00 61.79 60.38 3kuy h SER 53 Cb 1.33 -0.02 -0.02 0.00 0.14 0.00 0.00 62.40 63.83 3kuy h SER 53 CO 0.65 0.12 0.23 0.11 -1.14 0.00 0.00 176.83 176.81 3kuy h LYS 54 N 0.01 0.79 -0.41 3.45 1.57 -1.99 0.38 116.57 120.38 3kuy h LYS 54 Ca 0.02 -0.13 0.04 0.00 -1.87 0.00 0.00 60.65 58.71 3kuy h LYS 54 Cb 0.07 -0.13 -0.04 0.00 0.08 0.00 0.00 32.23 32.20 3kuy h LYS 54 CO -0.00 0.67 0.17 0.00 -0.57 0.00 0.00 179.45 179.72 3kuy h ALA 55 N 1.08 0.50 -0.79 3.86 0.00 -1.89 -1.35 119.26 120.65 3kuy h ALA 55 Ca 0.18 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.13 3kuy h ALA 55 Cb 0.16 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.91 3kuy h ALA 55 CO -0.02 -0.21 0.50 1.98 0.00 0.00 0.00 179.25 181.50 3kuy h MET 56 N 0.35 1.07 -0.18 0.00 1.85 0.65 -1.94 114.93 116.72 3kuy h MET 56 Ca 0.18 -0.09 0.03 0.00 -0.61 0.00 0.00 59.70 59.22 3kuy h MET 56 Cb 0.14 -0.23 -0.03 0.00 0.43 0.00 0.00 31.60 31.91 3kuy h MET 56 CO -0.16 0.74 0.01 1.03 -0.40 0.00 0.00 176.91 178.12 3kuy h SER 57 N 1.08 -0.06 -0.63 1.39 0.87 0.19 -0.63 113.55 115.77 3kuy h SER 57 Ca 0.29 0.04 0.06 0.00 -1.23 0.00 0.00 61.79 60.95 3kuy h SER 57 Cb -0.07 0.07 -0.06 0.00 -0.44 0.00 0.00 62.40 61.90 3kuy h SER 57 CO -0.06 -0.00 0.32 0.40 -0.53 0.00 0.00 176.83 176.96 3kuy h ILE 58 N 0.07 0.92 -0.95 2.23 2.04 -0.81 0.24 117.51 121.25 3kuy h ILE 58 Ca 0.08 -0.20 0.10 0.00 1.00 0.00 0.00 64.86 65.85 3kuy h ILE 58 Cb 0.10 0.28 -0.07 0.00 -0.74 0.00 0.00 36.82 36.39 3kuy h ILE 58 CO -0.14 0.11 0.61 0.24 0.00 0.00 0.00 178.15 178.97 3kuy h MET 59 N 0.59 0.93 -0.08 2.37 2.86 -0.77 0.10 114.93 120.93 3kuy h MET 59 Ca 0.29 -0.06 -0.01 0.00 -2.06 0.00 0.00 59.70 57.86 3kuy h MET 59 Cb 0.22 -0.21 -0.00 0.00 0.06 0.00 0.00 31.60 31.67 3kuy h MET 59 CO -0.20 0.61 -0.00 -0.97 1.06 0.00 0.00 176.91 177.41 3kuy h ASN 60 N 0.95 0.14 -0.36 1.22 -1.24 0.95 -0.09 115.58 117.14 3kuy h ASN 60 Ca 0.45 -0.31 0.06 0.00 0.71 0.00 0.00 56.30 57.21 3kuy h ASN 60 Cb 0.42 -0.04 -0.09 0.00 0.73 0.00 0.00 38.32 39.35 3kuy h ASN 60 CO -0.21 0.42 -0.44 0.28 -1.29 0.00 0.00 177.43 176.19 3kuy h SER 61 N -0.15 -1.45 -0.77 1.15 0.02 -0.76 -1.39 113.55 110.20 3kuy h SER 61 Ca 0.02 0.21 0.17 0.00 -0.84 0.00 0.00 61.79 61.36 3kuy h SER 61 Cb 0.35 0.62 -0.12 0.00 0.14 0.00 0.00 62.40 63.39 3kuy h SER 61 CO 0.00 -0.38 0.20 0.15 -1.14 0.00 0.00 176.83 175.67 3kuy h PHE 62 N -0.36 0.32 -0.32 3.45 3.57 -0.36 0.25 116.94 123.49 3kuy h PHE 62 Ca 0.12 0.04 -0.13 0.00 3.53 0.00 0.00 57.97 61.54 3kuy h PHE 62 Cb 0.59 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 39.31 3kuy h PHE 62 CO -0.61 -0.10 -0.30 0.28 -2.23 0.00 0.00 178.31 175.35 3kuy h VAL 63 N 0.28 1.29 -0.46 1.41 2.07 -0.63 -1.62 116.25 118.59 3kuy h VAL 63 Ca 0.45 -1.46 -0.03 0.00 0.82 0.00 0.00 66.70 66.47 3kuy h VAL 63 Cb 0.79 1.51 -0.02 0.00 -1.52 0.00 0.00 31.29 32.05 3kuy h VAL 63 CO -0.53 0.48 0.17 0.78 0.02 0.00 0.00 177.57 178.49 3kuy h ASN 64 N 0.53 0.64 0.95 0.57 2.35 -0.33 -0.56 115.58 119.72 3kuy h ASN 64 Ca 0.05 -0.18 -0.05 0.00 -0.55 0.00 0.00 56.30 55.58 3kuy h ASN 64 Cb 0.87 -0.17 0.01 0.00 0.05 0.00 0.00 38.32 39.09 3kuy h ASN 64 CO 0.08 0.64 -0.45 -0.78 -1.65 0.00 0.00 177.43 175.26 3kuy h ASP 65 N 0.60 -1.08 -0.98 5.81 1.82 -0.50 -0.76 116.42 121.32 3kuy h ASP 65 Ca 0.15 0.04 0.07 0.00 -0.39 0.00 0.00 57.03 56.89 3kuy h ASP 65 Cb 0.21 0.28 -0.07 0.00 0.68 0.00 0.00 39.33 40.43 3kuy h ASP 65 CO -0.01 -0.77 0.63 0.58 -1.61 0.00 0.00 179.24 178.06 3kuy h VAL 66 N -1.27 1.08 -0.20 2.25 2.07 -1.28 0.33 116.25 119.23 3kuy h VAL 66 Ca -0.13 -0.39 0.04 0.00 0.82 0.00 0.00 66.70 67.04 3kuy h VAL 66 Cb 0.97 -0.16 -0.07 0.00 -1.52 0.00 0.00 31.29 30.52 3kuy h VAL 66 CO 0.21 0.21 -0.52 0.15 0.02 0.00 0.00 177.57 177.64 3kuy h PHE 67 N 1.14 -1.55 -0.16 1.57 3.57 -0.74 0.42 116.94 121.19 3kuy h PHE 67 Ca 0.42 0.06 0.01 0.00 3.53 0.00 0.00 57.97 62.00 3kuy h PHE 67 Cb 0.18 0.70 -0.01 0.00 2.79 0.00 0.00 35.95 39.61 3kuy h PHE 67 CO -0.00 -0.52 0.07 0.93 -2.23 0.00 0.00 178.31 176.56 3kuy h GLU 68 N -0.53 0.15 0.02 1.11 5.08 0.50 0.96 114.58 121.88 3kuy h GLU 68 Ca 0.05 -0.01 0.03 0.00 -1.00 0.00 0.00 59.36 58.43 3kuy h GLU 68 Cb 0.66 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.83 3kuy h GLU 68 CO -0.47 0.10 -0.24 0.00 -1.00 0.00 0.00 179.01 177.40 3kuy h ARG 69 N 0.16 -0.38 0.00 2.33 3.08 -0.88 1.01 114.38 119.71 3kuy h ARG 69 Ca 0.07 0.03 -0.00 0.00 0.07 0.00 0.00 59.98 60.14 3kuy h ARG 69 Cb 0.02 0.09 0.00 0.00 0.08 0.00 0.00 29.97 30.16 3kuy h ARG 69 CO -0.06 -0.25 -0.00 0.82 -1.07 0.00 0.00 179.97 179.41 3kuy h ILE 70 N -0.39 1.04 -0.88 2.04 2.04 -0.61 -1.67 117.51 119.08 3kuy h ILE 70 Ca 0.06 -0.14 0.04 0.00 1.00 0.00 0.00 64.86 65.82 3kuy h ILE 70 Cb 0.46 1.13 -0.05 0.00 -0.74 0.00 0.00 36.82 37.62 3kuy h ILE 70 CO -0.20 0.04 0.57 0.00 0.00 0.00 0.00 178.15 178.56 3kuy h ALA 71 N 0.93 1.48 0.11 1.87 0.00 -0.66 -1.32 119.26 121.67 3kuy h ALA 71 Ca -0.00 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.88 3kuy h ALA 71 Cb 0.06 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 3kuy h ALA 71 CO 0.00 0.42 -0.11 0.78 0.00 0.00 0.00 179.25 180.34 3kuy h GLY 72 N 1.06 -0.23 1.21 0.00 0.00 0.16 0.83 103.07 106.09 3kuy h GLY 72 Ca 0.36 0.13 -0.08 0.00 0.00 0.00 0.00 47.33 47.74 3kuy h GLY 72 CO -0.12 -0.12 0.04 -2.09 0.00 0.00 0.00 176.54 174.26 3kuy h GLU 73 N -0.25 0.96 -0.34 4.80 4.57 -1.06 -1.20 114.58 122.06 3kuy h GLU 73 Ca 0.00 -0.27 -0.04 0.00 -1.18 0.00 0.00 59.36 57.87 3kuy h GLU 73 Cb 0.24 -0.11 -0.01 0.00 -0.16 0.00 0.00 28.75 28.71 3kuy h GLU 73 CO -0.03 0.93 0.04 0.00 -1.18 0.00 0.00 179.01 178.76 3kuy h ALA 74 N 1.14 0.45 -0.24 2.92 0.00 -0.97 0.56 119.26 123.12 3kuy h ALA 74 Ca 0.17 -0.22 0.06 0.00 0.00 0.00 0.00 54.91 54.93 3kuy h ALA 74 Cb 0.47 -0.13 -0.07 0.00 0.00 0.00 0.00 17.79 18.06 3kuy h ALA 74 CO 0.02 0.17 -0.28 1.03 0.00 0.00 0.00 179.25 180.19 3kuy h SER 75 N 0.39 -0.89 0.13 0.00 0.87 -0.60 -1.87 113.55 111.58 3kuy h SER 75 Ca 0.10 0.15 0.02 0.00 -1.23 0.00 0.00 61.79 60.83 3kuy h SER 75 Cb 0.39 0.41 -0.04 0.00 -0.44 0.00 0.00 62.40 62.71 3kuy h SER 75 CO 0.01 -0.31 -0.33 0.03 -0.53 0.00 0.00 176.83 175.70 3kuy h ARG 76 N -0.29 -0.54 -0.76 2.24 3.08 -0.69 -2.37 114.38 115.05 3kuy h ARG 76 Ca 0.13 0.04 0.12 0.00 0.07 0.00 0.00 59.98 60.34 3kuy h ARG 76 Cb 0.50 0.12 -0.13 0.00 0.08 0.00 0.00 29.97 30.54 3kuy h ARG 76 CO -0.41 -0.36 -0.40 -0.07 -1.07 0.00 0.00 179.97 177.66 3kuy h LEU 77 N -0.56 -1.42 -0.50 3.04 3.38 -0.63 -0.69 115.31 117.92 3kuy h LEU 77 Ca 0.03 0.27 0.09 0.00 0.09 0.00 0.00 57.88 58.36 3kuy h LEU 77 Cb 0.59 0.70 -0.07 0.00 0.09 0.00 0.00 40.66 41.96 3kuy h LEU 77 CO -0.19 -0.30 0.07 0.00 0.09 0.00 0.00 178.44 178.10 3kuy h ALA 78 N 0.98 0.53 -0.01 1.53 0.00 -1.09 -2.01 119.26 119.20 3kuy h ALA 78 Ca 0.25 0.12 -0.00 0.00 0.00 0.00 0.00 54.91 55.28 3kuy h ALA 78 Cb 0.56 0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.53 3kuy h ALA 78 CO -0.81 -0.34 0.01 0.45 0.00 0.00 0.00 179.25 178.56 3kuy h HIS 79 N 0.20 0.02 -1.07 0.00 3.86 -0.79 -1.28 115.15 116.08 3kuy h HIS 79 Ca 0.25 -0.00 0.29 0.00 -1.16 0.00 0.00 60.37 59.75 3kuy h HIS 79 Cb 0.35 -0.01 -0.11 0.00 1.06 0.00 0.00 27.41 28.71 3kuy h HIS 79 CO -0.25 0.19 0.68 1.88 0.86 0.00 0.00 177.93 181.28 3kuy h TYR 80 N -0.15 0.72 -0.41 2.45 0.05 -0.64 0.61 116.97 119.60 3kuy h TYR 80 Ca 0.00 0.03 0.00 0.00 0.05 0.00 0.00 58.73 58.81 3kuy h TYR 80 Cb 0.18 -0.20 0.00 0.00 1.01 0.00 0.00 36.73 37.71 3kuy h TYR 80 CO -0.02 -0.00 0.00 0.09 -1.05 0.00 0.00 178.16 177.18 3kuy n ASN 81 N -4.72 2.99 -3.38 3.88 3.02 -0.80 -4.98 115.26 111.26 3kuy n ASN 81 Ca 0.28 -1.94 -0.19 0.00 -0.03 0.00 0.00 54.58 52.70 3kuy n ASN 81 Cb 0.95 -0.27 0.06 0.00 -0.61 0.00 0.00 39.78 39.92 3kuy n ASN 81 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3kuy n LYS 82 N 1.16 -2.57 -4.31 3.52 5.02 0.21 -5.02 118.16 116.17 3kuy n LYS 82 Ca 0.19 0.77 -0.23 0.00 -2.02 0.00 0.00 58.31 57.01 3kuy n LYS 82 Cb 0.51 -5.44 -0.13 0.00 -0.02 0.00 0.00 35.03 29.95 3kuy n LYS 82 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3kuy s ARG 83 N -4.90 1.11 0.06 1.97 1.81 -0.57 -5.03 118.95 113.40 3kuy s ARG 83 Ca 0.40 -1.10 0.26 0.00 -1.72 0.00 0.00 55.73 53.57 3kuy s ARG 83 Cb -0.07 -1.32 0.66 0.00 -0.45 0.00 0.00 34.95 33.77 3kuy s ARG 83 CO 0.77 0.31 1.55 0.43 -0.68 0.00 0.00 175.30 177.67 3kuy n SER 84 N 1.22 0.48 -4.09 0.23 7.64 -1.26 -4.50 113.62 113.34 3kuy n SER 84 Ca -0.19 0.12 -0.27 0.00 1.01 0.00 0.00 58.87 59.54 3kuy n SER 84 Cb 0.54 -0.06 -0.17 0.00 -1.01 0.00 0.00 64.21 63.50 3kuy n SER 84 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 3kuy s THR 85 N -3.06 1.43 -0.60 0.44 2.01 -1.26 -5.09 115.64 109.52 3kuy s THR 85 Ca 0.10 -0.65 -0.24 0.00 0.31 0.00 0.00 61.69 61.20 3kuy s THR 85 Cb 0.16 -1.28 0.05 0.00 0.01 0.00 0.00 72.50 71.44 3kuy s THR 85 CO 0.66 0.42 1.01 -0.63 -0.69 0.00 0.00 174.62 175.38 3kuy s ILE 86 N 0.56 4.27 0.55 1.82 1.01 -1.26 -4.89 121.20 123.26 3kuy s ILE 86 Ca -0.16 0.22 0.08 0.00 0.00 0.00 0.00 60.65 60.79 3kuy s ILE 86 Cb -0.17 -4.63 0.06 0.00 0.01 0.00 0.00 42.46 37.74 3kuy s ILE 86 CO 0.05 -1.28 0.64 0.42 0.00 0.00 0.00 174.94 174.77 3kuy s THR 87 N 4.25 2.06 0.51 2.92 -4.23 -1.26 -4.96 115.64 114.94 3kuy s THR 87 Ca 0.30 -1.17 0.17 0.00 -1.18 0.00 0.00 61.69 59.81 3kuy s THR 87 Cb -0.12 -2.23 0.26 0.00 1.34 0.00 0.00 72.50 71.75 3kuy s THR 87 CO 0.17 0.00 2.13 0.77 -0.54 0.00 0.00 174.62 177.16 3kuy h SER 88 N 0.42 0.00 -0.27 3.99 4.64 -1.99 -1.59 113.55 118.75 3kuy h SER 88 Ca -0.33 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 60.99 3kuy h SER 88 Cb 1.29 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.37 3kuy h SER 88 CO 0.47 0.03 0.15 -0.09 -0.87 0.00 0.00 176.83 176.52 3kuy h ARG 89 N 0.00 0.37 0.08 4.77 2.43 -1.99 -0.77 114.38 119.28 3kuy h ARG 89 Ca -0.00 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.12 3kuy h ARG 89 Cb 0.05 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.52 3kuy h ARG 89 CO 0.00 0.32 -0.04 0.93 -1.51 0.00 0.00 179.97 179.67 3kuy h GLU 90 N 0.33 -0.11 -0.88 0.20 3.07 -1.71 -2.14 114.58 113.34 3kuy h GLU 90 Ca 0.10 0.01 0.13 0.00 -0.50 0.00 0.00 59.36 59.09 3kuy h GLU 90 Cb 0.05 0.02 -0.09 0.00 -0.84 0.00 0.00 28.75 27.90 3kuy h GLU 90 CO -0.02 -0.02 0.50 0.82 -1.40 0.00 0.00 179.01 178.89 3kuy h ILE 91 N -0.17 0.82 0.39 3.13 1.08 -1.19 0.48 117.51 122.05 3kuy h ILE 91 Ca -0.01 -0.26 -0.02 0.00 -0.39 0.00 0.00 64.86 64.18 3kuy h ILE 91 Cb 0.14 -0.00 0.00 0.00 -3.07 0.00 0.00 36.82 33.89 3kuy h ILE 91 CO 0.02 0.14 -0.19 -0.61 -0.69 0.00 0.00 178.15 176.82 3kuy h GLN 92 N 0.76 -0.50 -0.82 2.37 4.15 -0.95 0.73 115.11 120.85 3kuy h GLN 92 Ca 0.46 0.03 0.12 0.00 0.77 0.00 0.00 58.65 60.03 3kuy h GLN 92 Cb 0.55 0.11 -0.08 0.00 0.21 0.00 0.00 27.48 28.27 3kuy h GLN 92 CO -0.31 -0.26 0.44 1.15 -1.93 0.00 0.00 178.83 177.92 3kuy h THR 93 N -0.65 0.82 -0.58 2.39 2.02 -1.19 0.07 112.91 115.79 3kuy h THR 93 Ca -0.05 -0.24 0.05 0.00 0.77 0.00 0.00 66.41 66.94 3kuy h THR 93 Cb 0.47 0.07 -0.05 0.00 -1.74 0.00 0.00 68.15 66.90 3kuy h THR 93 CO 0.09 0.13 0.30 0.00 0.37 0.00 0.00 175.52 176.41 3kuy h ALA 94 N 1.50 0.76 -0.73 6.16 0.00 -0.59 -0.14 119.26 126.22 3kuy h ALA 94 Ca 0.42 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 55.30 3kuy h ALA 94 Cb 0.49 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 3kuy h ALA 94 CO -0.30 -0.03 0.25 0.28 0.00 0.00 0.00 179.25 179.45 3kuy h VAL 95 N 0.58 1.25 -0.68 0.00 2.07 0.54 -2.01 116.25 117.99 3kuy h VAL 95 Ca 0.26 -0.85 -0.04 0.00 0.82 0.00 0.00 66.70 66.89 3kuy h VAL 95 Cb 0.16 0.42 -0.03 0.00 -1.52 0.00 0.00 31.29 30.32 3kuy h VAL 95 CO -0.17 0.34 0.28 0.03 0.02 0.00 0.00 177.57 178.07 3kuy h ARG 96 N 1.07 1.01 -0.26 1.57 3.08 -0.09 -0.45 114.38 120.31 3kuy h ARG 96 Ca 0.24 -0.18 -0.13 0.00 0.07 0.00 0.00 59.98 59.99 3kuy h ARG 96 Cb 0.26 -0.17 -0.01 0.00 0.08 0.00 0.00 29.97 30.13 3kuy h ARG 96 CO -0.01 0.83 -0.36 -0.07 -1.07 0.00 0.00 179.97 179.29 3kuy h LEU 97 N 0.96 0.61 0.05 3.04 3.38 -0.75 -3.35 115.31 119.25 3kuy h LEU 97 Ca 0.23 -0.26 -0.33 0.00 0.09 0.00 0.00 57.88 57.61 3kuy h LEU 97 Cb 0.19 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.73 3kuy h LEU 97 CO -0.02 0.92 -1.91 0.18 0.09 0.00 0.00 178.44 177.70 3kuy n LEU 98 N -4.05 1.62 -4.83 1.67 4.77 -0.78 -4.96 117.00 110.44 3kuy n LEU 98 Ca -0.01 0.28 -0.38 0.00 -0.03 0.00 0.00 56.01 55.86 3kuy n LEU 98 Cb 0.49 -0.37 -0.06 0.00 -2.33 0.00 0.00 43.42 41.15 3kuy n LEU 98 CO 0.45 0.61 0.11 -0.76 -1.33 0.00 0.00 177.39 176.47 3kuy s LEU 99 N -6.45 4.47 0.27 2.23 1.43 -0.20 -5.06 118.68 115.39 3kuy s LEU 99 Ca -0.14 0.98 -0.30 0.00 -1.03 0.00 0.00 54.13 53.64 3kuy s LEU 99 Cb 0.07 -2.60 -0.12 0.00 0.03 0.00 0.00 46.19 43.57 3kuy s LEU 99 CO 0.79 0.32 1.64 -2.84 0.23 0.00 0.00 176.35 176.49 3kuy s PRO 100 N -1.04 4.11 0.00 1.29 0.02 -1.26 -4.41 135.00 133.72 3kuy s PRO 100 Ca 0.24 2.60 0.00 0.00 0.02 0.00 0.00 61.00 63.86 3kuy s PRO 100 Cb -0.17 -3.03 0.00 0.00 0.02 0.00 0.00 34.50 31.32 3kuy s PRO 100 CO 0.14 -0.68 0.00 0.41 -0.33 0.00 0.00 177.00 176.54 3kuy n GLY 101 N 2.65 0.00 0.22 0.52 0.00 -1.26 -0.12 105.19 107.19 3kuy n GLY 101 Ca 0.10 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.99 3kuy n GLY 101 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3kuy h GLU 102 N 0.00 0.75 -0.44 1.61 4.57 -2.00 -1.20 114.58 117.87 3kuy h GLU 102 Ca 0.00 -0.40 -0.02 0.00 -1.18 0.00 0.00 59.36 57.76 3kuy h GLU 102 Cb 0.00 0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 28.59 3kuy h GLU 102 CO 0.00 1.02 0.20 1.25 -1.18 0.00 0.00 179.01 180.31 3kuy h LEU 103 N 0.50 0.58 0.26 1.64 5.85 -0.88 -2.56 115.31 120.71 3kuy h LEU 103 Ca 0.05 -0.13 0.01 0.00 0.84 0.00 0.00 57.88 58.64 3kuy h LEU 103 Cb 0.89 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 41.74 3kuy h LEU 103 CO 0.08 0.55 -0.41 0.00 -0.34 0.00 0.00 178.44 178.32 3kuy h ALA 104 N 1.05 -0.81 -0.60 1.25 0.00 -1.02 -2.07 119.26 117.06 3kuy h ALA 104 Ca 0.15 -0.11 0.10 0.00 0.00 0.00 0.00 54.91 55.05 3kuy h ALA 104 Cb 0.13 0.64 -0.11 0.00 0.00 0.00 0.00 17.79 18.45 3kuy h ALA 104 CO -0.02 -1.01 -0.37 -0.22 0.00 0.00 0.00 179.25 177.63 3kuy h LYS 105 N -0.74 -0.17 -0.34 0.00 3.64 -0.95 0.09 116.57 118.10 3kuy h LYS 105 Ca -0.01 0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.37 3kuy h LYS 105 Cb 0.71 0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.55 3kuy h LYS 105 CO -0.15 -0.11 0.16 0.45 -2.27 0.00 0.00 179.45 177.53 3kuy h HIS 106 N -0.18 0.49 -0.98 1.91 3.86 -1.39 -2.02 115.15 116.83 3kuy h HIS 106 Ca 0.22 -0.02 0.09 0.00 -1.16 0.00 0.00 60.37 59.49 3kuy h HIS 106 Cb 0.56 -0.15 -0.07 0.00 1.06 0.00 0.00 27.41 28.81 3kuy h HIS 106 CO -0.67 0.42 0.63 0.00 0.86 0.00 0.00 177.93 179.17 3kuy h ALA 107 N 1.02 1.48 -0.03 2.45 0.00 -0.56 0.72 119.26 124.33 3kuy h ALA 107 Ca 0.12 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.02 3kuy h ALA 107 Cb 0.11 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 17.64 3kuy h ALA 107 CO -0.02 0.34 0.02 0.28 0.00 0.00 0.00 179.25 179.87 3kuy h VAL 108 N 1.08 1.08 -0.62 0.00 2.07 -0.68 0.45 116.25 119.62 3kuy h VAL 108 Ca 0.45 -0.22 -0.07 0.00 0.82 0.00 0.00 66.70 67.68 3kuy h VAL 108 Cb 0.30 1.17 -0.03 0.00 -1.52 0.00 0.00 31.29 31.21 3kuy h VAL 108 CO -0.20 0.06 0.09 0.77 0.02 0.00 0.00 177.57 178.32 3kuy h SER 109 N -0.04 0.97 -0.07 0.57 4.64 -0.31 0.83 113.55 120.15 3kuy h SER 109 Ca 0.01 -0.22 -0.08 0.00 -0.47 0.00 0.00 61.79 61.03 3kuy h SER 109 Cb 0.08 -0.26 -0.01 0.00 -0.31 0.00 0.00 62.40 61.90 3kuy h SER 109 CO -0.00 0.97 -0.17 -0.33 -0.87 0.00 0.00 176.83 176.43 3kuy h GLU 110 N 0.95 0.43 0.00 4.77 4.39 0.58 -2.11 114.58 123.59 3kuy h GLU 110 Ca 0.19 -0.13 -0.13 0.00 0.34 0.00 0.00 59.36 59.63 3kuy h GLU 110 Cb 0.42 -0.04 -0.02 0.00 -0.10 0.00 0.00 28.75 29.01 3kuy h GLU 110 CO 0.01 0.59 -0.88 0.78 -1.16 0.00 0.00 179.01 178.36 3kuy h GLY 111 N 0.94 0.00 1.64 -3.84 0.00 -0.03 -2.87 103.07 98.90 3kuy h GLY 111 Ca 0.07 0.00 -0.22 0.00 0.00 0.00 0.00 47.33 47.18 3kuy h GLY 111 CO 0.03 0.00 -0.93 -0.84 0.00 0.00 0.00 176.54 174.80 3kuy h THR 112 N 0.00 1.44 -0.02 4.70 2.02 -0.76 -3.22 112.91 117.07 3kuy h THR 112 Ca -0.06 -2.54 -0.00 0.00 0.77 0.00 0.00 66.41 64.58 3kuy h THR 112 Cb 1.48 2.46 -0.00 0.00 -1.74 0.00 0.00 68.15 70.35 3kuy h THR 112 CO 0.06 0.75 0.01 0.50 0.37 0.00 0.00 175.52 177.21 3kuy h LYS 113 N 0.18 0.03 -0.28 6.66 3.64 -1.38 -1.63 116.57 123.78 3kuy h LYS 113 Ca -0.07 -0.00 -0.04 0.00 -1.27 0.00 0.00 60.65 59.27 3kuy h LYS 113 Cb 1.57 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 33.37 3kuy h LYS 113 CO 0.15 0.10 0.02 0.00 -2.27 0.00 0.00 179.45 177.45 3kuy h ALA 114 N 0.93 1.51 -0.03 5.00 0.00 -1.60 0.83 119.26 125.90 3kuy h ALA 114 Ca 0.01 -0.15 -0.19 0.00 0.00 0.00 0.00 54.91 54.57 3kuy h ALA 114 Cb 0.08 -0.13 0.01 0.00 0.00 0.00 0.00 17.79 17.75 3kuy h ALA 114 CO -0.00 0.35 -0.73 0.28 0.00 0.00 0.00 179.25 179.15 3kuy h VAL 115 N 0.41 1.36 0.52 0.00 2.07 -1.54 -1.99 116.25 117.08 3kuy h VAL 115 Ca 0.09 -2.07 -0.02 0.00 0.82 0.00 0.00 66.70 65.53 3kuy h VAL 115 Cb 0.24 2.40 -0.02 0.00 -1.52 0.00 0.00 31.29 32.39 3kuy h VAL 115 CO 0.00 0.62 -0.45 0.74 0.02 0.00 0.00 177.57 178.51 3kuy h THR 116 N 0.15 0.00 -1.09 2.57 2.02 -0.93 0.40 112.91 116.02 3kuy h THR 116 Ca -0.08 0.00 0.32 0.00 0.77 0.00 0.00 66.41 67.41 3kuy h THR 116 Cb 1.41 0.00 -0.04 0.00 -1.74 0.00 0.00 68.15 67.77 3kuy h THR 116 CO 0.15 0.00 0.82 0.50 0.37 0.00 0.00 175.52 177.36 3kuy h LYS 117 N -0.96 0.00 0.00 6.66 3.64 -0.90 -0.64 116.57 124.38 3kuy h LYS 117 Ca -0.07 0.00 -0.04 0.00 -1.27 0.00 0.00 60.65 59.27 3kuy h LYS 117 Cb 0.81 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.62 3kuy h LYS 117 CO -0.01 0.00 -0.23 -0.92 -2.27 0.00 0.00 179.45 176.02 3kuy h TYR 118 N 0.00 0.00 0.87 1.91 3.20 -0.82 -3.38 116.97 118.75 3kuy h TYR 118 Ca 0.52 0.00 -0.04 0.00 3.14 0.00 0.00 58.73 62.35 3kuy h TYR 118 Cb 2.15 0.00 0.01 0.00 1.54 0.00 0.00 36.73 40.43 3kuy h TYR 118 CO 0.00 1.05 -0.44 1.15 -1.64 0.00 0.00 178.16 178.27 3kuy h THR 119 N -1.00 0.10 -0.38 1.81 2.02 -0.16 -3.22 112.91 112.07 3kuy h THR 119 Ca -0.06 0.00 -0.20 0.00 0.77 0.00 0.00 66.41 66.92 3kuy h THR 119 Cb 1.02 0.10 -0.03 0.00 -1.74 0.00 0.00 68.15 67.50 3kuy h THR 119 CO -0.04 0.00 0.61 -0.44 0.37 0.00 0.00 175.52 176.03 3kuy s SER 120 N -4.14 4.44 0.00 4.18 0.01 -0.32 -4.65 113.70 113.22 3kuy s SER 120 Ca -0.19 -1.16 0.00 0.00 1.31 0.00 0.00 55.95 55.91 3kuy s SER 120 Cb 0.03 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.67 3kuy s SER 120 CO 0.61 -3.63 0.00 0.00 0.41 0.00 0.00 173.24 170.62 3kuy n ALA 121 N 16.38 0.00 1.82 1.44 0.00 -1.22 -4.70 120.51 134.24 3kuy n ALA 121 Ca 0.43 0.00 0.15 0.00 0.00 0.00 0.00 53.44 54.03 3kuy n ALA 121 Cb 0.46 0.00 0.80 0.00 0.00 0.00 0.00 19.45 20.71 3kuy n ALA 121 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86