#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kuy s HIS 39 N 0.00 -0.02 -0.04 0.54 5.04 -1.26 -5.16 115.29 114.39 3kuy s HIS 39 Ca 0.00 0.07 -0.01 0.00 -1.54 0.00 0.00 55.06 53.58 3kuy s HIS 39 Cb 0.00 -0.03 0.03 0.00 0.04 0.00 0.00 32.58 32.63 3kuy s HIS 39 CO 0.00 -0.02 0.09 0.50 -2.34 0.00 0.00 174.74 172.96 3kuy s ARG 40 N 0.18 0.02 0.30 2.88 3.52 -1.26 -5.14 118.95 119.44 3kuy s ARG 40 Ca -0.01 0.29 -0.28 0.00 -0.13 0.00 0.00 55.73 55.60 3kuy s ARG 40 Cb -0.02 -0.23 -0.09 0.00 -1.56 0.00 0.00 34.95 33.05 3kuy s ARG 40 CO -0.01 -0.18 1.02 0.71 -0.81 0.00 0.00 175.30 176.04 3kuy s TYR 41 N 1.21 3.66 0.37 5.12 4.12 -1.26 -5.03 117.35 125.54 3kuy s TYR 41 Ca -0.08 1.77 -0.25 0.00 0.02 0.00 0.00 57.07 58.52 3kuy s TYR 41 Cb -0.12 -3.11 -0.09 0.00 -1.52 0.00 0.00 41.96 37.11 3kuy s TYR 41 CO -0.04 -0.16 1.07 1.03 0.02 0.00 0.00 175.55 177.46 3kuy s ARG 42 N -1.66 4.27 -0.10 -0.62 0.52 -1.26 -4.93 118.95 115.17 3kuy s ARG 42 Ca 0.47 1.60 -0.36 0.00 -0.52 0.00 0.00 55.73 56.92 3kuy s ARG 42 Cb -0.26 -2.70 -0.14 0.00 0.52 0.00 0.00 34.95 32.37 3kuy s ARG 42 CO 0.33 -0.07 1.76 -2.30 0.02 0.00 0.00 175.30 175.04 3kuy n PRO 43 N 0.24 1.80 0.00 3.54 -0.02 -1.26 -1.40 135.00 137.90 3kuy n PRO 43 Ca 0.03 0.66 0.00 0.00 -2.02 0.00 0.00 63.50 62.17 3kuy n PRO 43 Cb 0.48 -2.43 0.00 0.00 -0.02 0.00 0.00 33.50 31.53 3kuy n PRO 43 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kuy n GLY 44 N 4.06 2.18 0.15 -1.23 0.00 -1.26 -4.95 105.19 104.15 3kuy n GLY 44 Ca 0.23 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.09 3kuy n GLY 44 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3kuy h THR 45 N 0.00 1.40 -0.10 2.61 2.02 -1.60 -2.03 112.91 115.21 3kuy h THR 45 Ca 0.00 -1.81 -0.19 0.00 0.77 0.00 0.00 66.41 65.19 3kuy h THR 45 Cb 0.00 2.30 -0.00 0.00 -1.74 0.00 0.00 68.15 68.71 3kuy h THR 45 CO 0.00 0.53 -0.71 0.58 0.37 0.00 0.00 175.52 176.29 3kuy h VAL 46 N -0.04 1.36 -0.11 3.16 2.07 -1.93 -1.63 116.25 119.14 3kuy h VAL 46 Ca -0.03 -2.08 0.03 0.00 0.82 0.00 0.00 66.70 65.43 3kuy h VAL 46 Cb 1.08 2.06 -0.03 0.00 -1.52 0.00 0.00 31.29 32.88 3kuy h VAL 46 CO 0.09 0.63 -0.05 0.00 0.02 0.00 0.00 177.57 178.26 3kuy h ALA 47 N 0.90 0.05 -0.50 1.67 0.00 -1.92 1.10 119.26 120.57 3kuy h ALA 47 Ca -0.03 0.04 0.08 0.00 0.00 0.00 0.00 54.91 55.00 3kuy h ALA 47 Cb 1.29 0.12 -0.06 0.00 0.00 0.00 0.00 17.79 19.14 3kuy h ALA 47 CO 0.13 -0.51 0.15 -0.07 0.00 0.00 0.00 179.25 178.94 3kuy h LEU 48 N -0.04 0.11 -0.49 0.00 4.07 -1.34 0.32 115.31 117.93 3kuy h LEU 48 Ca 0.06 0.07 -0.02 0.00 0.08 0.00 0.00 57.88 58.08 3kuy h LEU 48 Cb 0.13 0.08 -0.02 0.00 1.08 0.00 0.00 40.66 41.92 3kuy h LEU 48 CO -0.14 0.09 0.24 -0.09 -1.08 0.00 0.00 178.44 177.46 3kuy h ARG 49 N 0.30 0.70 -0.32 1.13 2.43 -0.20 -1.85 114.38 116.57 3kuy h ARG 49 Ca 0.25 -0.10 -0.00 0.00 -0.81 0.00 0.00 59.98 59.32 3kuy h ARG 49 Cb 0.29 -0.13 -0.02 0.00 -0.42 0.00 0.00 29.97 29.70 3kuy h ARG 49 CO -0.28 0.58 0.19 0.93 -1.51 0.00 0.00 179.97 179.88 3kuy h GLU 50 N 0.64 0.43 -0.54 0.20 5.08 0.16 -2.19 114.58 118.36 3kuy h GLU 50 Ca 0.17 -0.04 0.11 0.00 -1.00 0.00 0.00 59.36 58.60 3kuy h GLU 50 Cb 0.11 -0.09 -0.10 0.00 0.50 0.00 0.00 28.75 29.16 3kuy h GLU 50 CO -0.02 0.33 -0.13 0.82 -1.00 0.00 0.00 179.01 179.00 3kuy h ILE 51 N 0.41 0.46 -0.33 3.13 2.04 0.27 -0.25 117.51 123.24 3kuy h ILE 51 Ca 0.11 -0.00 -0.12 0.00 1.00 0.00 0.00 64.86 65.85 3kuy h ILE 51 Cb 0.01 0.45 -0.01 0.00 -0.74 0.00 0.00 36.82 36.53 3kuy h ILE 51 CO -0.02 0.00 -0.29 0.03 0.00 0.00 0.00 178.15 177.86 3kuy h ARG 52 N 0.00 0.69 0.50 2.37 3.08 -1.23 -0.87 114.38 118.92 3kuy h ARG 52 Ca 0.26 -0.31 -0.02 0.00 0.07 0.00 0.00 59.98 59.98 3kuy h ARG 52 Cb 0.40 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.44 3kuy h ARG 52 CO -0.56 0.90 -0.24 -0.09 -1.07 0.00 0.00 179.97 178.92 3kuy h ARG 53 N 0.59 -0.64 0.00 0.04 2.43 -0.71 -2.76 114.38 113.33 3kuy h ARG 53 Ca 0.07 0.04 -0.03 0.00 -0.81 0.00 0.00 59.98 59.26 3kuy h ARG 53 Cb 0.80 0.15 -0.00 0.00 -0.42 0.00 0.00 29.97 30.49 3kuy h ARG 53 CO 0.07 -0.40 -0.13 1.88 -1.51 0.00 0.00 179.97 179.87 3kuy h TYR 54 N -0.72 0.00 0.00 2.20 -1.99 -0.91 -1.91 116.97 113.64 3kuy h TYR 54 Ca -0.07 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.66 3kuy h TYR 54 Cb 0.54 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.27 3kuy h TYR 54 CO -0.03 0.13 0.00 1.96 -0.00 0.00 0.00 178.16 180.22 3kuy h GLN 55 N 0.00 0.00 0.13 4.88 4.20 -1.18 -3.28 115.11 119.86 3kuy h GLN 55 Ca -0.00 0.00 -0.22 0.00 0.06 0.00 0.00 58.65 58.49 3kuy h GLN 55 Cb 0.76 0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.55 3kuy h GLN 55 CO 0.02 0.00 -1.05 0.87 -0.67 0.00 0.00 178.83 178.00 3kuy h LYS 56 N 0.00 0.28 -7.10 1.46 1.57 -1.05 -3.48 116.57 108.25 3kuy h LYS 56 Ca 0.00 -0.48 -0.46 0.00 -1.87 0.00 0.00 60.65 57.83 3kuy h LYS 56 Cb 0.80 0.18 0.08 0.00 0.08 0.00 0.00 32.23 33.37 3kuy h LYS 56 CO 0.00 1.23 0.10 -1.54 -0.57 0.00 0.00 179.45 178.67 3kuy s SER 57 N -7.01 4.42 0.00 0.86 1.04 -0.97 -5.05 113.70 106.99 3kuy s SER 57 Ca -0.16 -0.30 0.00 0.00 0.48 0.00 0.00 55.95 55.97 3kuy s SER 57 Cb 0.02 -0.13 0.00 0.00 0.10 0.00 0.00 66.02 66.02 3kuy s SER 57 CO 0.81 -1.81 0.44 0.35 0.98 0.00 0.00 173.24 174.01 3kuy n THR 58 N -2.81 0.15 -1.63 2.02 -2.24 -1.26 -4.91 114.28 103.60 3kuy n THR 58 Ca 0.14 -0.20 -0.34 0.00 -2.27 0.00 0.00 64.05 61.38 3kuy n THR 58 Cb 0.60 1.21 0.07 0.00 -2.10 0.00 0.00 70.33 70.11 3kuy n THR 58 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 3kuy s GLU 59 N -0.15 2.46 0.44 -0.78 4.04 -1.26 -4.97 118.70 118.48 3kuy s GLU 59 Ca 0.00 1.71 -0.24 0.00 0.04 0.00 0.00 54.97 56.47 3kuy s GLU 59 Cb 0.00 -1.88 -0.08 0.00 0.02 0.00 0.00 34.13 32.19 3kuy s GLU 59 CO 0.00 -1.57 1.26 -0.51 -1.84 0.00 0.00 175.26 172.59 3kuy s LEU 60 N -4.84 4.11 0.00 1.83 1.43 -1.26 -4.94 118.68 115.01 3kuy s LEU 60 Ca 0.74 2.54 0.09 0.00 -1.03 0.00 0.00 54.13 56.46 3kuy s LEU 60 Cb -0.28 -4.06 0.21 0.00 0.03 0.00 0.00 46.19 42.10 3kuy s LEU 60 CO 0.42 -0.95 1.12 0.18 0.23 0.00 0.00 176.35 177.35 3kuy n LEU 61 N -0.20 2.54 -4.43 1.79 4.77 -1.26 -4.90 117.00 115.30 3kuy n LEU 61 Ca 0.06 -1.80 -0.32 0.00 -0.03 0.00 0.00 56.01 53.92 3kuy n LEU 61 Cb 0.45 -0.15 -0.14 0.00 -2.33 0.00 0.00 43.42 41.26 3kuy n LEU 61 CO 0.53 0.62 -0.49 -0.63 -1.33 0.00 0.00 177.39 176.08 3kuy s ILE 62 N -0.95 2.75 0.14 -0.08 1.01 -1.26 -5.10 121.20 117.72 3kuy s ILE 62 Ca 0.17 -0.94 -0.31 0.00 0.00 0.00 0.00 60.65 59.57 3kuy s ILE 62 Cb 0.09 -2.08 -0.08 0.00 0.01 0.00 0.00 42.46 40.40 3kuy s ILE 62 CO 0.12 0.52 1.38 -0.13 0.00 0.00 0.00 174.94 176.83 3kuy s ARG 63 N -0.91 4.33 0.21 2.79 1.81 -1.26 -4.93 118.95 120.99 3kuy s ARG 63 Ca 0.12 2.09 -0.10 0.00 -1.72 0.00 0.00 55.73 56.12 3kuy s ARG 63 Cb -0.10 -3.23 0.31 0.00 -0.45 0.00 0.00 34.95 31.47 3kuy s ARG 63 CO 0.02 -0.41 1.67 0.87 -0.68 0.00 0.00 175.30 176.77 3kuy h LYS 64 N 6.44 0.14 0.71 3.54 1.57 -1.99 -2.96 116.57 124.02 3kuy h LYS 64 Ca -0.43 -0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 58.31 3kuy h LYS 64 Cb 1.21 -0.03 0.01 0.00 0.08 0.00 0.00 32.23 33.50 3kuy h LYS 64 CO 0.84 0.09 -0.34 1.25 -0.57 0.00 0.00 179.45 180.73 3kuy h LEU 65 N 0.15 -0.81 -0.89 2.94 5.85 -1.99 0.23 115.31 120.79 3kuy h LEU 65 Ca 0.33 0.00 0.24 0.00 0.84 0.00 0.00 57.88 59.29 3kuy h LEU 65 Cb 0.53 0.21 -0.14 0.00 0.37 0.00 0.00 40.66 41.62 3kuy h LEU 65 CO -0.51 -0.50 0.29 -0.65 -0.34 0.00 0.00 178.44 176.73 3kuy h PRO 66 N -1.08 0.24 -0.47 5.25 0.11 -1.97 0.31 132.00 134.39 3kuy h PRO 66 Ca -0.10 -0.01 -0.03 0.00 0.11 0.00 0.00 66.00 65.97 3kuy h PRO 66 Cb 0.76 -0.05 -0.02 0.00 0.11 0.00 0.00 31.00 31.79 3kuy h PRO 66 CO 0.16 0.16 0.16 0.35 -0.21 0.00 0.00 178.00 178.62 3kuy h PHE 67 N 0.24 0.73 -0.53 0.65 3.57 -1.31 -1.81 116.94 118.49 3kuy h PHE 67 Ca 0.57 -0.07 0.00 0.00 3.53 0.00 0.00 57.97 62.01 3kuy h PHE 67 Cb 1.16 -0.22 -0.03 0.00 2.79 0.00 0.00 35.95 39.66 3kuy h PHE 67 CO -0.22 0.64 0.34 0.37 -2.23 0.00 0.00 178.31 177.20 3kuy h GLN 68 N 0.62 0.71 0.21 1.11 4.15 0.29 -1.10 115.11 121.09 3kuy h GLN 68 Ca 0.15 -0.05 0.01 0.00 0.77 0.00 0.00 58.65 59.53 3kuy h GLN 68 Cb 0.23 -0.15 -0.04 0.00 0.21 0.00 0.00 27.48 27.73 3kuy h GLN 68 CO -0.01 0.49 -0.39 0.00 -1.93 0.00 0.00 178.83 176.99 3kuy h ARG 69 N 0.72 -0.66 -0.58 1.69 3.08 -0.68 -0.63 114.38 117.31 3kuy h ARG 69 Ca 0.19 0.04 0.10 0.00 0.07 0.00 0.00 59.98 60.39 3kuy h ARG 69 Cb -0.05 0.15 -0.08 0.00 0.08 0.00 0.00 29.97 30.08 3kuy h ARG 69 CO -0.04 -0.44 0.17 1.25 -1.07 0.00 0.00 179.97 179.85 3kuy h LEU 70 N -0.68 0.12 0.19 3.04 5.85 -0.99 0.14 115.31 122.98 3kuy h LEU 70 Ca 0.01 0.09 -0.01 0.00 0.84 0.00 0.00 57.88 58.81 3kuy h LEU 70 Cb 0.67 0.10 -0.00 0.00 0.37 0.00 0.00 40.66 41.80 3kuy h LEU 70 CO -0.17 0.08 -0.11 0.58 -0.34 0.00 0.00 178.44 178.47 3kuy h VAL 71 N 0.33 0.76 -0.98 1.05 2.07 -1.01 -1.79 116.25 116.67 3kuy h VAL 71 Ca 0.30 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.92 3kuy h VAL 71 Cb 0.40 0.76 -0.08 0.00 -1.52 0.00 0.00 31.29 30.85 3kuy h VAL 71 CO -0.34 0.00 0.62 0.03 0.02 0.00 0.00 177.57 177.90 3kuy h ARG 72 N -0.29 1.00 0.18 1.57 3.08 -0.03 -1.56 114.38 118.32 3kuy h ARG 72 Ca -0.02 -0.06 -0.01 0.00 0.07 0.00 0.00 59.98 59.96 3kuy h ARG 72 Cb 0.24 -0.23 0.00 0.00 0.08 0.00 0.00 29.97 30.07 3kuy h ARG 72 CO 0.02 0.66 -0.09 1.49 -1.07 0.00 0.00 179.97 180.99 3kuy h GLU 73 N 1.03 -0.23 -0.41 0.04 4.81 -0.57 -2.53 114.58 116.72 3kuy h GLU 73 Ca 0.46 0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.71 3kuy h GLU 73 Cb 0.37 0.05 -0.02 0.00 0.63 0.00 0.00 28.75 29.78 3kuy h GLU 73 CO -0.23 0.05 0.26 0.82 -0.73 0.00 0.00 179.01 179.17 3kuy h ILE 74 N -0.51 1.11 -0.40 2.32 2.04 -1.08 -2.43 117.51 118.55 3kuy h ILE 74 Ca -0.02 -0.23 -0.12 0.00 1.00 0.00 0.00 64.86 65.48 3kuy h ILE 74 Cb 0.39 0.53 -0.01 0.00 -0.74 0.00 0.00 36.82 36.98 3kuy h ILE 74 CO 0.04 0.11 -0.24 0.00 0.00 0.00 0.00 178.15 178.06 3kuy h ALA 75 N 1.73 0.81 -0.99 1.87 0.00 -1.19 -3.11 119.26 118.38 3kuy h ALA 75 Ca 0.15 -0.39 0.25 0.00 0.00 0.00 0.00 54.91 54.92 3kuy h ALA 75 Cb -0.04 -0.15 -0.07 0.00 0.00 0.00 0.00 17.79 17.53 3kuy h ALA 75 CO -0.03 0.65 0.66 0.37 0.00 0.00 0.00 179.25 180.90 3kuy h GLN 76 N 0.71 0.28 0.00 0.00 5.75 -0.99 0.53 115.11 121.40 3kuy h GLN 76 Ca 0.09 -0.02 0.00 0.00 -0.15 0.00 0.00 58.65 58.58 3kuy h GLN 76 Cb 0.78 -0.06 0.00 0.00 1.07 0.00 0.00 27.48 29.26 3kuy h GLN 76 CO 0.06 0.19 0.00 -0.44 -2.65 0.00 0.00 178.83 175.99 3kuy h ASP 77 N 0.29 0.00 0.00 -0.69 5.19 -1.62 -3.30 116.42 116.29 3kuy h ASP 77 Ca 0.52 0.00 -0.37 0.00 -0.62 0.00 0.00 57.03 56.56 3kuy h ASP 77 Cb 1.51 0.00 -0.06 0.00 0.18 0.00 0.00 39.33 40.96 3kuy h ASP 77 CO -0.18 0.00 -2.31 0.49 -3.12 0.00 0.00 179.24 174.13 3kuy n PHE 78 N -2.41 0.00 -3.81 4.55 0.99 0.18 -5.02 117.46 111.94 3kuy n PHE 78 Ca 0.01 0.00 -0.12 0.00 -0.00 0.00 0.00 57.45 57.34 3kuy n PHE 78 Cb 0.21 -0.86 -0.10 0.00 -1.00 0.00 0.00 39.48 37.73 3kuy n PHE 78 CO 0.00 0.00 0.00 0.21 -0.00 0.00 0.00 176.76 176.97 3kuy s LYS 79 N -2.44 0.52 0.31 -1.08 2.20 -0.78 -5.16 119.74 113.31 3kuy s LYS 79 Ca -0.32 -0.19 0.04 0.00 -0.36 0.00 0.00 55.97 55.14 3kuy s LYS 79 Cb 0.11 0.23 -0.02 0.00 -1.51 0.00 0.00 37.83 36.63 3kuy s LYS 79 CO 0.46 -0.13 0.47 0.95 -0.36 0.00 0.00 175.35 176.75 3kuy s THR 80 N -1.09 4.82 -0.81 3.43 -4.23 -1.26 -3.96 115.64 112.54 3kuy s THR 80 Ca -0.12 -0.79 -0.02 0.00 -1.18 0.00 0.00 61.69 59.59 3kuy s THR 80 Cb -0.06 -3.72 -0.00 0.00 1.34 0.00 0.00 72.50 70.06 3kuy s THR 80 CO 0.02 -0.36 0.66 -0.67 -0.54 0.00 0.00 174.62 173.74 3kuy n ASP 81 N -1.64 -6.23 -4.10 3.99 2.03 -1.26 -4.99 116.55 104.35 3kuy n ASP 81 Ca -0.05 -0.57 -0.30 0.00 0.52 0.00 0.00 54.79 54.39 3kuy n ASP 81 Cb 0.57 -3.46 -0.17 0.00 -0.72 0.00 0.00 41.12 37.35 3kuy n ASP 81 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3kuy s LEU 82 N -4.65 1.89 0.18 -2.67 1.43 -1.26 -5.12 118.68 108.49 3kuy s LEU 82 Ca 0.04 -0.51 0.02 0.00 -1.03 0.00 0.00 54.13 52.65 3kuy s LEU 82 Cb -0.01 -1.25 -0.04 0.00 0.03 0.00 0.00 46.19 44.92 3kuy s LEU 82 CO 0.83 0.04 0.33 -0.13 0.23 0.00 0.00 176.35 177.65 3kuy s ARG 83 N 0.94 3.46 -0.10 1.70 0.52 -1.26 -5.09 118.95 119.11 3kuy s ARG 83 Ca -0.06 -0.55 0.02 0.00 -0.52 0.00 0.00 55.73 54.61 3kuy s ARG 83 Cb -0.15 -2.91 0.01 0.00 0.52 0.00 0.00 34.95 32.42 3kuy s ARG 83 CO -0.02 0.46 -0.14 -0.06 0.02 0.00 0.00 175.30 175.56 3kuy s PHE 84 N -1.84 1.86 0.28 -0.53 0.40 -1.26 -5.11 117.98 111.79 3kuy s PHE 84 Ca 0.36 -0.85 -0.30 0.00 -0.60 0.00 0.00 56.93 55.53 3kuy s PHE 84 Cb -0.11 -1.36 -0.12 0.00 0.51 0.00 0.00 43.02 41.95 3kuy s PHE 84 CO 0.29 -0.44 1.60 1.04 0.70 0.00 0.00 175.22 178.40 3kuy n GLN 85 N 4.17 2.66 -0.30 0.44 6.02 -1.26 -4.88 117.38 124.23 3kuy n GLN 85 Ca -0.19 0.95 0.14 0.00 -0.01 0.00 0.00 57.00 57.89 3kuy n GLN 85 Cb 0.51 -2.73 0.32 0.00 1.02 0.00 0.00 30.24 29.36 3kuy n GLN 85 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 3kuy h SER 86 N 4.97 0.21 0.38 1.08 0.87 -2.00 -0.37 113.55 118.69 3kuy h SER 86 Ca -0.46 0.17 -0.14 0.00 -1.23 0.00 0.00 61.79 60.13 3kuy h SER 86 Cb 1.23 0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 63.36 3kuy h SER 86 CO 0.81 -0.08 -0.60 0.77 -0.53 0.00 0.00 176.83 177.20 3kuy h SER 87 N 0.31 0.25 -0.64 6.23 4.64 -1.99 -2.79 113.55 119.57 3kuy h SER 87 Ca 0.57 -0.14 -0.01 0.00 -0.47 0.00 0.00 61.79 61.74 3kuy h SER 87 Cb 1.14 -0.07 -0.03 0.00 -0.31 0.00 0.00 62.40 63.13 3kuy h SER 87 CO -0.59 0.79 0.37 0.00 -0.87 0.00 0.00 176.83 176.54 3kuy h ALA 88 N 1.21 0.82 0.18 5.18 0.00 -1.44 0.35 119.26 125.56 3kuy h ALA 88 Ca -0.01 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 3kuy h ALA 88 Cb 1.10 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.64 3kuy h ALA 88 CO 0.09 0.31 -0.09 0.28 0.00 0.00 0.00 179.25 179.85 3kuy h VAL 89 N 0.87 0.83 -0.56 0.00 2.07 -1.47 -2.26 116.25 115.73 3kuy h VAL 89 Ca 0.23 -0.05 0.11 0.00 0.82 0.00 0.00 66.70 67.80 3kuy h VAL 89 Cb 0.00 0.87 -0.11 0.00 -1.52 0.00 0.00 31.29 30.53 3kuy h VAL 89 CO -0.04 0.01 -0.15 0.24 0.02 0.00 0.00 177.57 177.65 3kuy h MET 90 N -0.27 -0.02 -0.25 1.57 2.86 -1.17 -0.68 114.93 116.97 3kuy h MET 90 Ca -0.02 0.00 0.06 0.00 -2.06 0.00 0.00 59.70 57.68 3kuy h MET 90 Cb 0.21 0.00 -0.07 0.00 0.06 0.00 0.00 31.60 31.81 3kuy h MET 90 CO 0.04 -0.01 -0.19 0.00 1.06 0.00 0.00 176.91 177.81 3kuy h ALA 91 N 1.52 -0.02 -0.93 6.32 0.00 -0.11 -1.51 119.26 124.53 3kuy h ALA 91 Ca 0.27 0.09 0.10 0.00 0.00 0.00 0.00 54.91 55.37 3kuy h ALA 91 Cb 0.42 0.41 -0.07 0.00 0.00 0.00 0.00 17.79 18.55 3kuy h ALA 91 CO -0.58 -0.60 0.60 -0.07 0.00 0.00 0.00 179.25 178.59 3kuy h LEU 92 N -0.18 0.85 -0.25 0.00 3.38 -0.61 -1.02 115.31 117.47 3kuy h LEU 92 Ca 0.14 0.03 -0.20 0.00 0.09 0.00 0.00 57.88 57.94 3kuy h LEU 92 Cb 0.39 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 41.00 3kuy h LEU 92 CO -0.36 0.49 -0.65 -0.61 0.09 0.00 0.00 178.44 177.40 3kuy h GLN 93 N 0.93 0.82 0.15 1.13 4.15 -0.59 0.12 115.11 121.82 3kuy h GLN 93 Ca 0.43 -0.58 -0.01 0.00 0.77 0.00 0.00 58.65 59.27 3kuy h GLN 93 Cb 0.41 0.09 -0.00 0.00 0.21 0.00 0.00 27.48 28.20 3kuy h GLN 93 CO -0.19 1.20 -0.08 0.93 -1.93 0.00 0.00 178.83 178.76 3kuy h GLU 94 N 0.60 -0.21 -0.54 1.69 4.39 -0.75 -0.54 114.58 119.21 3kuy h GLU 94 Ca -0.02 0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.70 3kuy h GLU 94 Cb 1.27 0.05 -0.03 0.00 -0.10 0.00 0.00 28.75 29.94 3kuy h GLU 94 CO 0.14 -0.14 0.35 0.00 -1.16 0.00 0.00 179.01 178.20 3kuy h ALA 95 N 0.64 0.69 -0.31 3.43 0.00 -1.18 -1.40 119.26 121.13 3kuy h ALA 95 Ca -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 3kuy h ALA 95 Cb 0.17 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 3kuy h ALA 95 CO 0.02 0.15 0.10 0.77 0.00 0.00 0.00 179.25 180.29 3kuy h SER 96 N 0.73 0.44 -0.37 0.00 0.02 -0.74 -0.15 113.55 113.48 3kuy h SER 96 Ca 0.20 -0.19 -0.09 0.00 -0.84 0.00 0.00 61.79 60.87 3kuy h SER 96 Cb -0.06 -0.11 -0.01 0.00 0.14 0.00 0.00 62.40 62.36 3kuy h SER 96 CO -0.04 0.52 -0.10 -0.33 -1.14 0.00 0.00 176.83 175.73 3kuy h GLU 97 N 0.34 0.72 -0.28 3.45 5.08 -1.01 0.36 114.58 123.23 3kuy h GLU 97 Ca 0.10 -0.28 0.04 0.00 -1.00 0.00 0.00 59.36 58.22 3kuy h GLU 97 Cb 0.23 -0.04 -0.04 0.00 0.50 0.00 0.00 28.75 29.40 3kuy h GLU 97 CO -0.00 0.88 0.06 0.00 -1.00 0.00 0.00 179.01 178.94 3kuy h ALA 98 N 0.82 0.30 0.09 3.43 0.00 -1.16 0.31 119.26 123.06 3kuy h ALA 98 Ca 0.09 0.05 0.02 0.00 0.00 0.00 0.00 54.91 55.08 3kuy h ALA 98 Cb 0.62 0.06 -0.04 0.00 0.00 0.00 0.00 17.79 18.43 3kuy h ALA 98 CO 0.04 -0.35 -0.29 -0.92 0.00 0.00 0.00 179.25 177.72 3kuy h TYR 99 N 0.17 -0.79 -0.52 0.00 3.20 -0.68 -2.46 116.97 115.88 3kuy h TYR 99 Ca 0.13 0.02 -0.00 0.00 3.14 0.00 0.00 58.73 62.02 3kuy h TYR 99 Cb 0.13 0.34 -0.03 0.00 1.54 0.00 0.00 36.73 38.72 3kuy h TYR 99 CO -0.16 -0.39 0.31 -0.07 -1.64 0.00 0.00 178.16 176.20 3kuy h LEU 100 N -0.49 0.63 -0.91 2.82 3.38 0.45 -1.62 115.31 119.58 3kuy h LEU 100 Ca 0.04 -0.06 0.06 0.00 0.09 0.00 0.00 57.88 58.01 3kuy h LEU 100 Cb 0.54 -0.16 -0.06 0.00 0.09 0.00 0.00 40.66 41.06 3kuy h LEU 100 CO -0.19 0.51 0.57 0.58 0.09 0.00 0.00 178.44 180.00 3kuy h VAL 101 N 0.70 1.06 -0.32 1.22 2.07 -0.31 -0.48 116.25 120.20 3kuy h VAL 101 Ca 0.19 -0.36 -0.09 0.00 0.82 0.00 0.00 66.70 67.26 3kuy h VAL 101 Cb -0.00 -0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 29.68 3kuy h VAL 101 CO -0.03 0.19 -0.16 0.00 0.02 0.00 0.00 177.57 177.59 3kuy h ALA 102 N 1.42 0.45 -0.55 1.67 0.00 -1.13 -2.54 119.26 118.59 3kuy h ALA 102 Ca 0.39 -0.34 0.01 0.00 0.00 0.00 0.00 54.91 54.97 3kuy h ALA 102 Cb 0.16 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 3kuy h ALA 102 CO -0.17 0.36 0.36 1.25 0.00 0.00 0.00 179.25 181.05 3kuy h LEU 103 N 0.44 0.61 -0.94 0.00 5.85 -0.44 0.70 115.31 121.52 3kuy h LEU 103 Ca 0.07 -0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.70 3kuy h LEU 103 Cb 0.69 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.55 3kuy h LEU 103 CO 0.05 0.44 -0.09 -0.26 -0.34 0.00 0.00 178.44 178.23 3kuy h PHE 104 N 0.72 0.72 0.21 1.25 -1.00 -0.96 -0.60 116.94 117.29 3kuy h PHE 104 Ca 0.20 -0.12 -0.01 0.00 2.81 0.00 0.00 57.97 60.86 3kuy h PHE 104 Cb -0.05 -0.19 0.00 0.00 3.61 0.00 0.00 35.95 39.32 3kuy h PHE 104 CO -0.00 0.74 -0.10 0.93 -1.61 0.00 0.00 178.31 178.27 3kuy h GLU 105 N 0.61 -0.28 -0.37 1.51 5.08 -0.45 0.32 114.58 121.00 3kuy h GLU 105 Ca 0.11 0.02 -0.09 0.00 -1.00 0.00 0.00 59.36 58.40 3kuy h GLU 105 Cb 0.53 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.82 3kuy h GLU 105 CO 0.03 -0.14 -0.15 -0.44 -1.00 0.00 0.00 179.01 177.31 3kuy h ASP 106 N -0.35 0.66 0.02 1.42 3.32 -1.38 -0.47 116.42 119.65 3kuy h ASP 106 Ca -0.03 -0.20 0.03 0.00 0.02 0.00 0.00 57.03 56.84 3kuy h ASP 106 Cb 0.27 -0.18 -0.04 0.00 0.22 0.00 0.00 39.33 39.60 3kuy h ASP 106 CO 0.05 0.83 -0.21 0.74 -1.72 0.00 0.00 179.24 178.93 3kuy h THR 107 N 0.60 0.51 -0.76 0.35 2.02 -0.82 0.22 112.91 115.03 3kuy h THR 107 Ca 0.10 0.00 0.06 0.00 0.77 0.00 0.00 66.41 67.34 3kuy h THR 107 Cb 0.61 0.51 -0.06 0.00 -1.74 0.00 0.00 68.15 67.46 3kuy h THR 107 CO 0.04 0.00 0.45 -1.13 0.37 0.00 0.00 175.52 175.26 3kuy h ASN 108 N -0.35 0.70 -0.92 4.18 -1.24 0.04 0.82 115.58 118.82 3kuy h ASN 108 Ca 0.05 0.02 0.09 0.00 0.71 0.00 0.00 56.30 57.18 3kuy h ASN 108 Cb 0.42 -0.12 -0.07 0.00 0.73 0.00 0.00 38.32 39.27 3kuy h ASN 108 CO -0.18 0.45 0.56 -0.07 -1.29 0.00 0.00 177.43 176.90 3kuy h LEU 109 N 0.83 0.84 -0.83 0.34 3.38 -0.48 -1.51 115.31 117.88 3kuy h LEU 109 Ca 0.34 0.04 -0.11 0.00 0.09 0.00 0.00 57.88 58.23 3kuy h LEU 109 Cb 0.17 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 3kuy h LEU 109 CO -0.17 0.49 -0.33 0.00 0.09 0.00 0.00 178.44 178.52 3kuy h ALA 111 N 1.23 -0.40 -0.15 0.00 0.00 -0.68 -2.91 119.26 116.36 3kuy h ALA 111 Ca 0.05 -0.15 0.04 0.00 0.00 0.00 0.00 54.91 54.85 3kuy h ALA 111 Cb 0.78 0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.72 3kuy h ALA 111 CO 0.06 -0.62 0.12 0.82 0.00 0.00 0.00 179.25 179.63 3kuy h ILE 112 N -0.61 0.72 -0.14 0.00 2.04 -1.13 0.11 117.51 118.51 3kuy h ILE 112 Ca -0.04 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 65.75 3kuy h ILE 112 Cb 0.44 0.91 -0.01 0.00 -0.74 0.00 0.00 36.82 37.41 3kuy h ILE 112 CO 0.07 0.00 -0.22 -0.74 0.00 0.00 0.00 178.15 177.26 3kuy h HIS 113 N 0.00 0.26 -0.35 1.37 2.76 -0.77 -2.14 115.15 116.27 3kuy h HIS 113 Ca 0.07 -0.04 0.00 0.00 -2.20 0.00 0.00 60.37 58.20 3kuy h HIS 113 Cb 0.32 -0.07 0.00 0.00 1.55 0.00 0.00 27.41 29.21 3kuy h HIS 113 CO 0.00 0.45 0.00 0.00 -1.30 0.00 0.00 177.93 177.08 3kuy n ALA 114 N -2.48 2.98 -3.32 5.26 0.00 0.37 -4.88 120.51 118.44 3kuy n ALA 114 Ca -0.01 -0.94 -0.23 0.00 0.00 0.00 0.00 53.44 52.25 3kuy n ALA 114 Cb 0.34 -1.03 0.06 0.00 0.00 0.00 0.00 19.45 18.81 3kuy n ALA 114 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3kuy n LYS 115 N 0.48 -6.51 -3.93 0.00 5.02 -0.80 -5.02 118.16 107.39 3kuy n LYS 115 Ca 0.15 0.87 -0.26 0.00 -2.02 0.00 0.00 58.31 57.06 3kuy n LYS 115 Cb 0.63 -5.84 -0.03 0.00 -0.02 0.00 0.00 35.03 29.77 3kuy n LYS 115 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3kuy n ARG 116 N -4.55 0.86 0.00 1.97 1.74 -1.03 -5.02 116.66 110.64 3kuy n ARG 116 Ca -0.05 -3.10 0.00 0.00 -0.77 0.00 0.00 57.85 53.93 3kuy n ARG 116 Cb 0.59 0.60 0.00 0.00 -1.02 0.00 0.00 32.46 32.63 3kuy n ARG 116 CO 0.00 0.00 0.00 1.33 -1.52 0.00 0.00 177.63 177.44 3kuy n VAL 117 N -1.35 0.05 -3.80 1.55 0.24 -1.26 -3.92 118.33 109.84 3kuy n VAL 117 Ca -0.10 -0.21 -0.37 0.00 -2.04 0.00 0.00 64.34 61.62 3kuy n VAL 117 Cb 0.55 1.51 -0.13 0.00 -1.47 0.00 0.00 33.84 34.30 3kuy n VAL 117 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 3kuy s THR 118 N -0.05 3.64 0.63 3.34 2.01 -1.26 -5.01 115.64 118.94 3kuy s THR 118 Ca 0.00 -0.94 -0.17 0.00 0.31 0.00 0.00 61.69 60.88 3kuy s THR 118 Cb 0.00 -2.95 -0.01 0.00 0.01 0.00 0.00 72.50 69.55 3kuy s THR 118 CO 0.00 0.00 1.18 0.27 -0.69 0.00 0.00 174.62 175.38 3kuy s ILE 119 N 1.42 2.74 0.06 1.82 -4.36 -1.26 -4.91 121.20 116.71 3kuy s ILE 119 Ca 0.00 0.41 -0.18 0.00 -0.26 0.00 0.00 60.65 60.62 3kuy s ILE 119 Cb -0.18 -3.05 0.04 0.00 1.25 0.00 0.00 42.46 40.51 3kuy s ILE 119 CO 0.01 -0.15 0.42 -0.04 0.24 0.00 0.00 174.94 175.43 3kuy s MET 120 N -3.63 0.96 0.47 0.37 -1.94 -1.26 -5.05 119.30 109.22 3kuy s MET 120 Ca 0.74 -0.40 0.21 0.00 -1.71 0.00 0.00 55.69 54.53 3kuy s MET 120 Cb -0.27 0.43 1.22 0.00 2.01 0.00 0.00 34.83 38.21 3kuy s MET 120 CO 0.37 -0.34 1.91 -1.35 -0.01 0.00 0.00 175.02 175.60 3kuy h PRO 121 N 2.88 0.24 -0.55 2.03 0.11 -2.00 0.14 132.00 134.85 3kuy h PRO 121 Ca -0.32 -0.01 -0.09 0.00 0.11 0.00 0.00 66.00 65.69 3kuy h PRO 121 Cb 1.21 -0.05 -0.02 0.00 0.11 0.00 0.00 31.00 32.25 3kuy h PRO 121 CO 0.44 0.16 -0.00 1.57 -0.21 0.00 0.00 178.00 179.95 3kuy h LYS 122 N 0.25 0.94 -0.72 1.05 2.10 -1.98 0.36 116.57 118.56 3kuy h LYS 122 Ca 0.39 -0.28 0.06 0.00 -2.00 0.00 0.00 60.65 58.83 3kuy h LYS 122 Cb 1.16 -0.10 -0.06 0.00 -0.90 0.00 0.00 32.23 32.34 3kuy h LYS 122 CO -0.09 0.93 0.41 -0.44 -2.00 0.00 0.00 179.45 178.26 3kuy h ASP 123 N 0.87 0.62 -0.43 7.07 3.32 -1.08 0.22 116.42 127.00 3kuy h ASP 123 Ca 0.16 0.03 -0.10 0.00 0.02 0.00 0.00 57.03 57.14 3kuy h ASP 123 Cb 0.51 -0.09 -0.01 0.00 0.22 0.00 0.00 39.33 39.95 3kuy h ASP 123 CO 0.03 0.39 -0.12 0.40 -1.72 0.00 0.00 179.24 178.22 3kuy h ILE 124 N 0.75 1.27 -0.95 0.35 2.04 -1.07 -2.18 117.51 117.74 3kuy h ILE 124 Ca 0.33 -1.23 0.00 0.00 1.00 0.00 0.00 64.86 64.96 3kuy h ILE 124 Cb 0.20 1.17 -0.05 0.00 -0.74 0.00 0.00 36.82 37.41 3kuy h ILE 124 CO -0.19 0.42 0.60 1.56 0.00 0.00 0.00 178.15 180.54 3kuy h GLN 125 N 0.67 1.26 -0.19 2.37 4.20 0.28 -1.29 115.11 122.41 3kuy h GLN 125 Ca 0.11 -0.09 -0.14 0.00 0.06 0.00 0.00 58.65 58.58 3kuy h GLN 125 Cb 0.65 -0.28 0.00 0.00 0.30 0.00 0.00 27.48 28.16 3kuy h GLN 125 CO 0.04 0.86 -0.43 1.25 -0.67 0.00 0.00 178.83 179.88 3kuy h LEU 126 N 1.29 0.71 0.06 1.46 5.85 -0.54 -2.26 115.31 121.89 3kuy h LEU 126 Ca 0.34 -0.56 0.01 0.00 0.84 0.00 0.00 57.88 58.51 3kuy h LEU 126 Cb -0.11 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 40.70 3kuy h LEU 126 CO -0.07 1.14 -0.11 0.00 -0.34 0.00 0.00 178.44 179.06 3kuy h ALA 127 N 0.59 -0.18 -0.38 1.25 0.00 -1.18 -2.02 119.26 117.35 3kuy h ALA 127 Ca 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 3kuy h ALA 127 Cb 1.04 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.99 3kuy h ALA 127 CO 0.09 -0.62 0.10 0.00 0.00 0.00 0.00 179.25 178.82 3kuy h ARG 128 N -0.22 0.55 -0.51 0.00 3.08 -1.25 0.02 114.38 116.05 3kuy h ARG 128 Ca 0.02 -0.09 -0.07 0.00 0.07 0.00 0.00 59.98 59.91 3kuy h ARG 128 Cb 0.24 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.17 3kuy h ARG 128 CO -0.07 0.51 0.03 -0.09 -1.07 0.00 0.00 179.97 179.28 3kuy h ARG 129 N 0.54 0.84 0.00 0.04 9.65 -1.23 0.44 114.38 124.67 3kuy h ARG 129 Ca 0.13 -0.22 -0.18 0.00 -1.10 0.00 0.00 59.98 58.61 3kuy h ARG 129 Cb 0.20 -0.10 -0.03 0.00 -1.39 0.00 0.00 29.97 28.66 3kuy h ARG 129 CO -0.00 0.82 -1.04 0.82 2.80 0.00 0.00 179.97 183.36 3kuy h ILE 130 N 0.78 0.99 0.00 1.20 2.04 -0.60 -2.90 117.51 119.03 3kuy h ILE 130 Ca 0.16 -2.55 0.00 0.00 1.00 0.00 0.00 64.86 63.46 3kuy h ILE 130 Cb 0.43 2.44 0.00 0.00 -0.74 0.00 0.00 36.82 38.94 3kuy h ILE 130 CO 0.02 0.57 0.00 0.03 0.00 0.00 0.00 178.15 178.76 3kuy h ARG 131 N 0.00 0.00 0.00 2.37 3.08 -0.91 -3.47 114.38 115.45 3kuy h ARG 131 Ca -0.09 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.96 3kuy h ARG 131 Cb 1.63 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.68 3kuy h ARG 131 CO 0.08 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.39 3kuy n GLY 132 N 0.08 0.57 0.02 0.04 0.00 -0.93 -5.08 105.19 99.89 3kuy n GLY 132 Ca 0.01 -0.47 0.16 0.00 0.00 0.00 0.00 46.02 45.72 3kuy n GLY 132 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50