#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 3.53 -0.14 0.54 2.46 -1.26 -5.09 115.29 115.33 3kuy s HIS 39 Ca 0.00 1.32 -0.08 0.00 0.47 0.00 0.00 55.06 56.77 3kuy s HIS 39 Cb 0.00 -2.75 0.05 0.00 -0.13 0.00 0.00 32.58 29.75 3kuy s HIS 39 CO 0.00 -0.77 0.35 1.03 -2.47 0.00 0.00 174.74 172.87 3kuy s ARG 40 N -5.11 0.33 0.01 2.88 0.52 -1.26 -5.14 118.95 111.18 3kuy s ARG 40 Ca 0.56 0.67 -0.24 0.00 -0.52 0.00 0.00 55.73 56.20 3kuy s ARG 40 Cb -0.12 -0.03 -0.05 0.00 0.52 0.00 0.00 34.95 35.28 3kuy s ARG 40 CO 0.53 -0.15 0.71 0.71 0.02 0.00 0.00 175.30 177.13 3kuy s TYR 41 N 1.20 3.69 0.32 -0.53 1.51 -1.26 -5.03 117.35 117.25 3kuy s TYR 41 Ca -0.08 1.36 -0.29 0.00 -1.01 0.00 0.00 57.07 57.05 3kuy s TYR 41 Cb -0.08 -2.77 -0.10 0.00 -0.11 0.00 0.00 41.96 38.89 3kuy s TYR 41 CO -0.10 0.25 1.39 1.03 -1.11 0.00 0.00 175.55 177.02 3kuy s ARG 42 N 0.09 4.27 0.22 -0.62 0.52 -1.26 -4.89 118.95 117.28 3kuy s ARG 42 Ca 0.37 2.33 -0.32 0.00 -0.52 0.00 0.00 55.73 57.59 3kuy s ARG 42 Cb -0.19 -3.05 -0.14 0.00 0.52 0.00 0.00 34.95 32.08 3kuy s ARG 42 CO 0.21 -0.34 1.36 -0.35 0.02 0.00 0.00 175.30 176.19 3kuy n PRO 43 N 1.16 1.84 0.00 3.54 -0.04 -1.26 -1.80 135.00 138.44 3kuy n PRO 43 Ca 0.02 0.66 0.00 0.00 -0.04 0.00 0.00 63.50 64.14 3kuy n PRO 43 Cb 0.41 -2.28 0.00 0.00 -0.04 0.00 0.00 33.50 31.58 3kuy n PRO 43 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kuy n GLY 44 N 2.18 2.72 0.14 0.55 0.00 -1.26 -4.94 105.19 104.57 3kuy n GLY 44 Ca 0.13 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.96 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 1.44 -0.25 2.61 2.02 -1.71 -2.12 112.91 114.91 3kuy h THR 45 Ca 0.00 -2.19 -0.15 0.00 0.77 0.00 0.00 66.41 64.85 3kuy h THR 45 Cb 0.00 2.73 -0.01 0.00 -1.74 0.00 0.00 68.15 69.13 3kuy h THR 45 CO 0.00 0.63 -0.45 0.58 0.37 0.00 0.00 175.52 176.65 3kuy h VAL 46 N -0.15 1.30 -0.38 3.16 2.07 -1.92 -1.72 116.25 118.60 3kuy h VAL 46 Ca -0.09 -1.64 0.07 0.00 0.82 0.00 0.00 66.70 65.86 3kuy h VAL 46 Cb 1.40 1.60 -0.07 0.00 -1.52 0.00 0.00 31.29 32.70 3kuy h VAL 46 CO 0.13 0.52 -0.05 0.00 0.02 0.00 0.00 177.57 178.19 3kuy h ALA 47 N 1.00 0.30 -0.41 1.67 0.00 -1.91 0.16 119.26 120.06 3kuy h ALA 47 Ca 0.03 0.13 -0.08 0.00 0.00 0.00 0.00 54.91 55.00 3kuy h ALA 47 Cb 0.98 0.25 -0.02 0.00 0.00 0.00 0.00 17.79 19.00 3kuy h ALA 47 CO 0.09 -0.43 -0.07 -0.07 0.00 0.00 0.00 179.25 178.77 3kuy h LEU 48 N 0.04 0.68 -0.72 0.00 3.38 -1.28 -0.12 115.31 117.30 3kuy h LEU 48 Ca 0.19 -0.18 0.08 0.00 0.09 0.00 0.00 57.88 58.05 3kuy h LEU 48 Cb 0.28 -0.18 -0.06 0.00 0.09 0.00 0.00 40.66 40.78 3kuy h LEU 48 CO -0.36 0.79 0.39 -0.09 0.09 0.00 0.00 178.44 179.26 3kuy h ARG 49 N 0.65 0.67 -0.11 1.13 2.43 -0.18 -1.58 114.38 117.39 3kuy h ARG 49 Ca 0.12 -0.04 -0.23 0.00 -0.81 0.00 0.00 59.98 59.02 3kuy h ARG 49 Cb 0.50 -0.15 0.01 0.00 -0.42 0.00 0.00 29.97 29.91 3kuy h ARG 49 CO 0.03 0.44 -0.83 0.93 -1.51 0.00 0.00 179.97 179.03 3kuy h GLU 50 N 0.69 0.70 0.04 0.20 5.08 -0.11 -0.61 114.58 120.57 3kuy h GLU 50 Ca 0.34 -0.61 0.03 0.00 -1.00 0.00 0.00 59.36 58.12 3kuy h GLU 50 Cb 0.28 0.14 -0.04 0.00 0.50 0.00 0.00 28.75 29.62 3kuy h GLU 50 CO -0.22 1.22 -0.29 0.82 -1.00 0.00 0.00 179.01 179.54 3kuy h ILE 51 N 0.46 0.37 -0.96 3.13 2.04 -0.83 0.13 117.51 121.84 3kuy h ILE 51 Ca -0.06 0.00 0.10 0.00 1.00 0.00 0.00 64.86 65.89 3kuy h ILE 51 Cb 1.45 0.37 -0.08 0.00 -0.74 0.00 0.00 36.82 37.82 3kuy h ILE 51 CO 0.16 0.00 0.60 0.03 0.00 0.00 0.00 178.15 178.94 3kuy h ARG 52 N -0.46 0.97 0.77 2.37 3.08 -1.16 -0.31 114.38 119.65 3kuy h ARG 52 Ca 0.05 -0.06 -0.04 0.00 0.07 0.00 0.00 59.98 60.00 3kuy h ARG 52 Cb 0.53 -0.22 0.01 0.00 0.08 0.00 0.00 29.97 30.36 3kuy h ARG 52 CO -0.22 0.64 -0.37 -0.09 -1.07 0.00 0.00 179.97 178.87 3kuy h ARG 53 N 1.00 -0.99 0.00 0.04 2.43 -0.44 -2.95 114.38 113.46 3kuy h ARG 53 Ca 0.45 0.07 -0.07 0.00 -0.81 0.00 0.00 59.98 59.61 3kuy h ARG 53 Cb 0.35 0.23 -0.01 0.00 -0.42 0.00 0.00 29.97 30.12 3kuy h ARG 53 CO -0.23 -0.66 -0.35 1.88 -1.51 0.00 0.00 179.97 179.09 3kuy h TYR 54 N -1.13 0.00 0.00 2.20 -1.99 -0.59 -1.68 116.97 113.78 3kuy h TYR 54 Ca -0.11 0.00 -0.04 0.00 2.00 0.00 0.00 58.73 60.59 3kuy h TYR 54 Cb 0.79 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.52 3kuy h TYR 54 CO 0.03 0.35 -0.17 1.96 -0.00 0.00 0.00 178.16 180.33 3kuy h GLN 55 N 0.00 0.00 0.10 4.88 4.20 -1.10 -2.99 115.11 120.20 3kuy h GLN 55 Ca -0.00 0.00 -0.27 0.00 0.06 0.00 0.00 58.65 58.44 3kuy h GLN 55 Cb 0.75 0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.53 3kuy h GLN 55 CO 0.05 0.17 -1.16 -0.22 -0.67 0.00 0.00 178.83 176.99 3kuy h LYS 56 N 0.00 0.38 -6.78 1.46 3.64 -1.13 -3.47 116.57 110.68 3kuy h LYS 56 Ca -0.00 -0.54 -0.46 0.00 -1.27 0.00 0.00 60.65 58.38 3kuy h LYS 56 Cb 0.43 0.18 0.05 0.00 -0.41 0.00 0.00 32.23 32.48 3kuy h LYS 56 CO 0.02 1.22 -0.06 -1.54 -2.27 0.00 0.00 179.45 176.82 3kuy s SER 57 N -7.20 5.00 0.00 4.20 1.04 -1.10 -5.05 113.70 110.59 3kuy s SER 57 Ca -0.06 -0.50 0.00 0.00 0.48 0.00 0.00 55.95 55.88 3kuy s SER 57 Cb 0.07 -0.15 0.00 0.00 0.10 0.00 0.00 66.02 66.05 3kuy s SER 57 CO 0.89 -1.36 0.12 0.35 0.98 0.00 0.00 173.24 174.22 3kuy n THR 58 N -2.37 0.00 -1.27 2.02 -2.24 -1.26 -4.96 114.28 104.20 3kuy n THR 58 Ca 0.13 -0.19 -0.38 0.00 -2.27 0.00 0.00 64.05 61.34 3kuy n THR 58 Cb 0.61 1.38 0.04 0.00 -2.10 0.00 0.00 70.33 70.26 3kuy n THR 58 CO 0.00 0.00 0.00 -1.84 -0.57 0.00 0.00 175.07 172.66 3kuy n GLU 59 N -0.14 0.20 -1.82 -0.78 0.28 -1.26 -4.98 120.64 112.14 3kuy n GLU 59 Ca 0.00 0.09 -0.31 0.00 -0.16 0.00 0.00 57.16 56.78 3kuy n GLU 59 Cb 0.10 -1.39 0.02 0.00 1.43 0.00 0.00 31.44 31.59 3kuy n GLU 59 CO 0.00 0.00 0.00 -0.51 -0.16 0.00 0.00 177.13 176.46 3kuy s LEU 60 N 2.90 3.16 -0.00 -1.84 1.43 -1.26 -5.00 118.68 118.06 3kuy s LEU 60 Ca 0.60 1.41 0.04 0.00 -1.03 0.00 0.00 54.13 55.16 3kuy s LEU 60 Cb -0.41 -4.39 -0.06 0.00 0.03 0.00 0.00 46.19 41.36 3kuy s LEU 60 CO 0.63 -1.05 0.14 0.18 0.23 0.00 0.00 176.35 176.48 3kuy n LEU 61 N -2.86 0.10 -4.76 1.79 4.77 -1.26 -4.92 117.00 109.86 3kuy n LEU 61 Ca 0.06 -0.24 -0.36 0.00 -0.03 0.00 0.00 56.01 55.44 3kuy n LEU 61 Cb 0.54 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.56 3kuy n LEU 61 CO 0.58 0.02 -0.05 -0.63 -1.33 0.00 0.00 177.39 175.98 3kuy s ILE 62 N -1.86 5.32 0.37 -0.08 1.01 -1.26 -5.05 121.20 119.64 3kuy s ILE 62 Ca -0.00 0.48 -0.28 0.00 0.00 0.00 0.00 60.65 60.85 3kuy s ILE 62 Cb 0.03 -3.58 -0.11 0.00 0.01 0.00 0.00 42.46 38.80 3kuy s ILE 62 CO 0.18 0.45 1.41 0.54 0.00 0.00 0.00 174.94 177.52 3kuy n ARG 63 N 3.15 2.45 0.37 2.79 5.12 -1.26 -4.92 116.66 124.35 3kuy n ARG 63 Ca -0.14 0.86 -0.18 0.00 -1.93 0.00 0.00 57.85 56.46 3kuy n ARG 63 Cb 0.52 -2.54 -0.09 0.00 -1.16 0.00 0.00 32.46 29.19 3kuy n ARG 63 CO 0.00 0.00 0.00 0.87 -1.93 0.00 0.00 177.63 176.57 3kuy h LYS 64 N 2.76 -0.94 0.57 5.56 1.57 -1.98 -2.93 116.57 121.17 3kuy h LYS 64 Ca -0.49 0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 58.33 3kuy h LYS 64 Cb 1.26 0.21 -0.00 0.00 0.08 0.00 0.00 32.23 33.78 3kuy h LYS 64 CO 0.63 -0.63 -0.33 1.25 -0.57 0.00 0.00 179.45 179.80 3kuy h LEU 65 N -0.97 -0.83 -0.63 2.94 5.85 -1.99 0.07 115.31 119.74 3kuy h LEU 65 Ca -0.08 0.05 0.12 0.00 0.84 0.00 0.00 57.88 58.80 3kuy h LEU 65 Cb 0.78 0.24 -0.12 0.00 0.37 0.00 0.00 40.66 41.93 3kuy h LEU 65 CO 0.10 -0.53 -0.28 -0.65 -0.34 0.00 0.00 178.44 176.74 3kuy h PRO 66 N -0.85 -0.10 -0.76 5.25 0.11 -1.97 0.13 132.00 133.81 3kuy h PRO 66 Ca -0.07 0.01 0.09 0.00 0.11 0.00 0.00 66.00 66.13 3kuy h PRO 66 Cb 0.68 0.02 -0.07 0.00 0.11 0.00 0.00 31.00 31.75 3kuy h PRO 66 CO 0.08 -0.07 0.42 0.35 -0.21 0.00 0.00 178.00 178.57 3kuy h PHE 67 N -0.11 0.75 -0.77 0.65 3.57 -1.29 -1.67 116.94 118.07 3kuy h PHE 67 Ca 0.27 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.83 3kuy h PHE 67 Cb 0.54 -0.23 -0.04 0.00 2.79 0.00 0.00 35.95 39.01 3kuy h PHE 67 CO -0.62 0.31 0.51 0.37 -2.23 0.00 0.00 178.31 176.65 3kuy h GLN 68 N 0.72 0.93 -0.28 1.11 4.15 0.12 -1.76 115.11 120.10 3kuy h GLN 68 Ca 0.36 -0.06 -0.10 0.00 0.77 0.00 0.00 58.65 59.63 3kuy h GLN 68 Cb 0.33 -0.21 -0.01 0.00 0.21 0.00 0.00 27.48 27.80 3kuy h GLN 68 CO -0.24 0.62 -0.20 0.00 -1.93 0.00 0.00 178.83 177.08 3kuy h ARG 69 N 0.96 0.63 -0.89 1.69 3.08 -0.28 -0.82 114.38 118.75 3kuy h ARG 69 Ca 0.31 -0.30 0.08 0.00 0.07 0.00 0.00 59.98 60.14 3kuy h ARG 69 Cb 0.03 -0.00 -0.07 0.00 0.08 0.00 0.00 29.97 30.00 3kuy h ARG 69 CO -0.09 0.89 0.54 1.25 -1.07 0.00 0.00 179.97 181.50 3kuy h LEU 70 N 0.37 0.82 0.69 3.04 5.85 -1.03 0.37 115.31 125.42 3kuy h LEU 70 Ca 0.06 0.03 -0.03 0.00 0.84 0.00 0.00 57.88 58.77 3kuy h LEU 70 Cb 0.74 -0.13 0.01 0.00 0.37 0.00 0.00 40.66 41.64 3kuy h LEU 70 CO 0.05 0.49 -0.33 0.58 -0.34 0.00 0.00 178.44 178.89 3kuy h VAL 71 N 0.94 0.30 -1.00 1.05 2.07 -0.91 -1.83 116.25 116.87 3kuy h VAL 71 Ca 0.41 -0.06 0.11 0.00 0.82 0.00 0.00 66.70 67.99 3kuy h VAL 71 Cb 0.30 0.32 -0.08 0.00 -1.52 0.00 0.00 31.29 30.31 3kuy h VAL 71 CO -0.22 0.01 0.63 0.03 0.02 0.00 0.00 177.57 178.04 3kuy h ARG 72 N -0.97 0.98 0.05 1.57 3.08 -0.58 0.16 114.38 118.68 3kuy h ARG 72 Ca -0.10 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 59.90 3kuy h ARG 72 Cb 0.73 -0.22 -0.00 0.00 0.08 0.00 0.00 29.97 30.55 3kuy h ARG 72 CO 0.16 0.65 -0.04 1.49 -1.07 0.00 0.00 179.97 181.16 3kuy h GLU 73 N 1.01 -0.09 -0.47 0.04 4.81 -0.16 -0.94 114.58 118.78 3kuy h GLU 73 Ca 0.49 0.01 -0.10 0.00 -0.13 0.00 0.00 59.36 59.63 3kuy h GLU 73 Cb 0.45 0.02 -0.02 0.00 0.63 0.00 0.00 28.75 29.84 3kuy h GLU 73 CO -0.26 -0.06 -0.09 0.82 -0.73 0.00 0.00 179.01 178.69 3kuy h ILE 74 N -0.10 1.26 -0.09 2.32 2.04 -0.60 -2.77 117.51 119.57 3kuy h ILE 74 Ca -0.00 -1.18 -0.01 0.00 1.00 0.00 0.00 64.86 64.67 3kuy h ILE 74 Cb 0.09 1.00 -0.00 0.00 -0.74 0.00 0.00 36.82 37.16 3kuy h ILE 74 CO -0.00 0.41 0.01 0.00 0.00 0.00 0.00 178.15 178.57 3kuy h ALA 75 N 1.12 0.13 -0.67 1.87 0.00 -0.55 -3.04 119.26 118.12 3kuy h ALA 75 Ca 0.13 -0.15 0.10 0.00 0.00 0.00 0.00 54.91 54.99 3kuy h ALA 75 Cb 0.59 -0.04 -0.08 0.00 0.00 0.00 0.00 17.79 18.27 3kuy h ALA 75 CO 0.04 -0.22 0.29 0.37 0.00 0.00 0.00 179.25 179.73 3kuy h GLN 76 N -0.08 0.47 -0.68 0.00 4.15 -1.10 0.34 115.11 118.21 3kuy h GLN 76 Ca 0.03 -0.03 0.16 0.00 0.77 0.00 0.00 58.65 59.58 3kuy h GLN 76 Cb 0.29 -0.11 -0.04 0.00 0.21 0.00 0.00 27.48 27.84 3kuy h GLN 76 CO 0.00 0.31 0.47 -0.44 -1.93 0.00 0.00 178.83 177.25 3kuy h ASP 77 N 0.49 0.22 0.93 -0.69 3.32 -1.38 -1.44 116.42 117.87 3kuy h ASP 77 Ca 0.34 0.01 -0.22 0.00 0.02 0.00 0.00 57.03 57.19 3kuy h ASP 77 Cb 0.42 -0.03 -0.03 0.00 0.22 0.00 0.00 39.33 39.90 3kuy h ASP 77 CO -0.31 0.11 -1.11 -0.26 -1.72 0.00 0.00 179.24 175.95 3kuy h PHE 78 N 0.23 0.00 -1.65 4.55 -1.00 -0.35 -3.48 116.94 115.24 3kuy h PHE 78 Ca 0.33 0.00 0.07 0.00 2.81 0.00 0.00 57.97 61.19 3kuy h PHE 78 Cb 0.98 0.00 -0.25 0.00 3.61 0.00 0.00 35.95 40.28 3kuy h PHE 78 CO -0.00 0.94 0.34 0.21 -1.61 0.00 0.00 178.31 178.18 3kuy s LYS 79 N -2.72 0.50 0.72 1.51 2.36 0.04 -5.13 119.74 117.03 3kuy s LYS 79 Ca -0.00 0.75 -0.06 0.00 -2.55 0.00 0.00 55.97 54.11 3kuy s LYS 79 Cb 0.09 0.16 0.09 0.00 -1.05 0.00 0.00 37.83 37.12 3kuy s LYS 79 CO 0.81 -0.09 1.02 0.95 1.55 0.00 0.00 175.35 179.60 3kuy s THR 80 N 0.97 2.26 -0.62 3.43 -4.23 -1.25 -3.62 115.64 112.58 3kuy s THR 80 Ca -0.05 -0.36 -0.13 0.00 -1.18 0.00 0.00 61.69 59.97 3kuy s THR 80 Cb -0.04 -2.90 0.02 0.00 1.34 0.00 0.00 72.50 70.92 3kuy s THR 80 CO -0.12 0.00 0.56 0.47 -0.54 0.00 0.00 174.62 174.99 3kuy n ASP 81 N -2.94 -4.54 -4.21 3.99 10.43 -1.26 -5.00 116.55 113.02 3kuy n ASP 81 Ca 0.11 -0.62 -0.22 0.00 2.57 0.00 0.00 54.79 56.63 3kuy n ASP 81 Cb 0.60 -1.44 -0.13 0.00 1.84 0.00 0.00 41.12 42.00 3kuy n ASP 81 CO 0.00 0.00 0.00 -0.76 -1.07 0.00 0.00 177.20 175.37 3kuy s LEU 82 N -3.78 2.22 0.33 0.64 1.43 -1.26 -5.15 118.68 113.11 3kuy s LEU 82 Ca 0.13 -0.56 0.10 0.00 -1.03 0.00 0.00 54.13 52.78 3kuy s LEU 82 Cb -0.01 -0.74 -0.06 0.00 0.03 0.00 0.00 46.19 45.40 3kuy s LEU 82 CO 0.81 0.05 -0.13 -0.13 0.23 0.00 0.00 176.35 177.18 3kuy s ARG 83 N -1.44 1.78 -0.07 1.70 0.52 -1.26 -5.08 118.95 115.09 3kuy s ARG 83 Ca 0.03 -1.89 0.01 0.00 -0.52 0.00 0.00 55.73 53.37 3kuy s ARG 83 Cb -0.09 -1.73 0.02 0.00 0.52 0.00 0.00 34.95 33.67 3kuy s ARG 83 CO 0.02 0.20 -0.09 -0.06 0.02 0.00 0.00 175.30 175.39 3kuy s PHE 84 N -2.58 1.21 0.41 -0.53 0.40 -1.26 -5.11 117.98 110.52 3kuy s PHE 84 Ca 0.32 -0.45 -0.26 0.00 -0.60 0.00 0.00 56.93 55.93 3kuy s PHE 84 Cb 0.00 -0.96 -0.09 0.00 0.51 0.00 0.00 43.02 42.48 3kuy s PHE 84 CO 0.16 -0.29 1.43 -0.65 0.70 0.00 0.00 175.22 176.58 3kuy s GLN 85 N 0.94 3.89 0.32 0.44 -0.21 -1.26 -4.88 119.66 118.90 3kuy s GLN 85 Ca -0.10 2.44 0.02 0.00 0.02 0.00 0.00 55.36 57.74 3kuy s GLN 85 Cb -0.15 -2.79 0.60 0.00 1.00 0.00 0.00 33.01 31.67 3kuy s GLN 85 CO 0.01 -0.66 1.93 0.66 -2.12 0.00 0.00 175.29 175.11 3kuy h SER 86 N 2.64 0.82 0.62 5.90 4.64 -2.00 0.19 113.55 126.36 3kuy h SER 86 Ca -0.51 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 3kuy h SER 86 Cb 1.25 -0.18 0.00 0.00 -0.31 0.00 0.00 62.40 63.17 3kuy h SER 86 CO 0.62 0.54 0.00 -1.54 -0.87 0.00 0.00 176.83 175.58 3kuy n SER 87 N -4.48 0.04 0.04 4.97 3.41 -1.26 -1.76 113.62 114.58 3kuy n SER 87 Ca 0.12 0.51 -0.20 0.00 -0.26 0.00 0.00 58.87 59.04 3kuy n SER 87 Cb 0.19 -0.52 -0.11 0.00 -0.26 0.00 0.00 64.21 63.51 3kuy n SER 87 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3kuy h ALA 88 N 2.59 0.08 -0.57 7.33 0.00 -0.98 -1.37 119.26 126.34 3kuy h ALA 88 Ca 0.00 -0.67 -0.06 0.00 0.00 0.00 0.00 54.91 54.19 3kuy h ALA 88 Cb 0.31 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 3kuy h ALA 88 CO 0.00 0.56 0.14 0.28 0.00 0.00 0.00 179.25 180.23 3kuy h VAL 89 N 0.19 1.25 -0.36 0.00 2.07 -1.15 -1.60 116.25 116.64 3kuy h VAL 89 Ca -0.12 -0.90 -0.13 0.00 0.82 0.00 0.00 66.70 66.38 3kuy h VAL 89 Cb 1.60 0.73 -0.01 0.00 -1.52 0.00 0.00 31.29 32.09 3kuy h VAL 89 CO 0.18 0.33 -0.28 0.24 0.02 0.00 0.00 177.57 178.06 3kuy h MET 90 N 0.82 0.77 0.03 1.57 2.86 -1.39 -0.58 114.93 119.01 3kuy h MET 90 Ca 0.18 -0.34 0.01 0.00 -2.06 0.00 0.00 59.70 57.50 3kuy h MET 90 Cb 0.35 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 31.97 3kuy h MET 90 CO 0.00 0.95 -0.09 0.00 1.06 0.00 0.00 176.91 178.84 3kuy h ALA 91 N 1.03 -0.12 -0.93 6.32 0.00 -0.99 0.06 119.26 124.62 3kuy h ALA 91 Ca 0.08 -0.00 0.03 0.00 0.00 0.00 0.00 54.91 55.02 3kuy h ALA 91 Cb 0.80 0.15 -0.05 0.00 0.00 0.00 0.00 17.79 18.68 3kuy h ALA 91 CO 0.07 -0.59 0.61 -0.07 0.00 0.00 0.00 179.25 179.27 3kuy h LEU 92 N -0.17 1.02 -0.34 0.00 3.38 -0.94 -1.37 115.31 116.89 3kuy h LEU 92 Ca 0.02 -0.01 -0.09 0.00 0.09 0.00 0.00 57.88 57.90 3kuy h LEU 92 Cb 0.19 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 3kuy h LEU 92 CO -0.07 0.70 -0.12 -0.61 0.09 0.00 0.00 178.44 178.43 3kuy h GLN 93 N 1.18 0.69 -0.88 1.13 4.15 -0.80 0.06 115.11 120.65 3kuy h GLN 93 Ca 0.37 -0.28 0.02 0.00 0.77 0.00 0.00 58.65 59.52 3kuy h GLN 93 Cb -0.01 -0.03 -0.05 0.00 0.21 0.00 0.00 27.48 27.61 3kuy h GLN 93 CO -0.11 0.87 0.57 0.93 -1.93 0.00 0.00 178.83 179.17 3kuy h GLU 94 N 0.47 1.11 -0.18 1.69 4.39 -0.46 -1.02 114.58 120.58 3kuy h GLU 94 Ca 0.08 -0.07 -0.17 0.00 0.34 0.00 0.00 59.36 59.54 3kuy h GLU 94 Cb 0.65 -0.25 -0.00 0.00 -0.10 0.00 0.00 28.75 29.04 3kuy h GLU 94 CO 0.04 0.73 -0.59 0.00 -1.16 0.00 0.00 179.01 178.03 3kuy h ALA 95 N 1.34 0.62 -0.42 3.43 0.00 -1.17 -2.61 119.26 120.46 3kuy h ALA 95 Ca 0.34 -0.53 -0.11 0.00 0.00 0.00 0.00 54.91 54.60 3kuy h ALA 95 Cb -0.06 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 3kuy h ALA 95 CO -0.09 0.70 -0.18 0.77 0.00 0.00 0.00 179.25 180.44 3kuy h SER 96 N 0.44 0.88 -0.28 0.00 0.02 -0.16 -0.22 113.55 114.23 3kuy h SER 96 Ca -0.00 -0.40 -0.14 0.00 -0.84 0.00 0.00 61.79 60.42 3kuy h SER 96 Cb 1.16 -0.24 -0.00 0.00 0.14 0.00 0.00 62.40 63.45 3kuy h SER 96 CO 0.11 1.08 -0.36 -0.33 -1.14 0.00 0.00 176.83 176.20 3kuy h GLU 97 N 0.68 0.74 -0.88 3.45 5.08 -1.31 -1.71 114.58 120.64 3kuy h GLU 97 Ca 0.10 -0.42 0.02 0.00 -1.00 0.00 0.00 59.36 58.06 3kuy h GLU 97 Cb 0.74 0.03 -0.05 0.00 0.50 0.00 0.00 28.75 29.97 3kuy h GLU 97 CO 0.06 1.04 0.58 0.00 -1.00 0.00 0.00 179.01 179.69 3kuy h ALA 98 N 0.69 1.42 -0.24 3.43 0.00 -1.28 -0.64 119.26 122.63 3kuy h ALA 98 Ca 0.04 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 3kuy h ALA 98 Cb 0.94 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.39 3kuy h ALA 98 CO 0.08 0.52 0.01 -0.92 0.00 0.00 0.00 179.25 178.94 3kuy h TYR 99 N 1.14 0.46 -0.28 0.00 3.20 -0.98 -2.61 116.97 117.90 3kuy h TYR 99 Ca 0.34 -0.08 -0.09 0.00 3.14 0.00 0.00 58.73 62.04 3kuy h TYR 99 Cb -0.05 -0.12 -0.01 0.00 1.54 0.00 0.00 36.73 38.09 3kuy h TYR 99 CO -0.00 0.58 -0.16 -0.07 -1.64 0.00 0.00 178.16 176.88 3kuy h LEU 100 N 0.20 0.63 -0.62 2.82 3.38 -0.84 -0.68 115.31 120.20 3kuy h LEU 100 Ca 0.07 -0.42 0.05 0.00 0.09 0.00 0.00 57.88 57.67 3kuy h LEU 100 Cb 0.39 -0.17 -0.05 0.00 0.09 0.00 0.00 40.66 40.92 3kuy h LEU 100 CO 0.01 0.91 0.35 0.58 0.09 0.00 0.00 178.44 180.38 3kuy h VAL 101 N 0.34 0.99 -0.18 1.22 2.07 -1.22 -0.51 116.25 118.96 3kuy h VAL 101 Ca 0.06 -0.23 0.03 0.00 0.82 0.00 0.00 66.70 67.39 3kuy h VAL 101 Cb 0.68 0.27 -0.03 0.00 -1.52 0.00 0.00 31.29 30.69 3kuy h VAL 101 CO 0.05 0.12 -0.02 0.00 0.02 0.00 0.00 177.57 177.74 3kuy h ALA 102 N 1.32 0.14 -0.82 1.67 0.00 -1.18 -1.37 119.26 119.02 3kuy h ALA 102 Ca 0.27 0.06 0.04 0.00 0.00 0.00 0.00 54.91 55.28 3kuy h ALA 102 Cb 0.14 0.10 -0.05 0.00 0.00 0.00 0.00 17.79 17.99 3kuy h ALA 102 CO -0.16 -0.45 0.54 1.25 0.00 0.00 0.00 179.25 180.43 3kuy h LEU 103 N 0.04 0.88 -0.36 0.00 5.85 -0.37 -0.85 115.31 120.50 3kuy h LEU 103 Ca 0.09 -0.01 -0.09 0.00 0.84 0.00 0.00 57.88 58.70 3kuy h LEU 103 Cb 0.12 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 40.93 3kuy h LEU 103 CO -0.16 0.60 -0.14 -0.26 -0.34 0.00 0.00 178.44 178.14 3kuy h PHE 104 N 1.02 0.83 -0.12 1.25 0.05 -0.71 0.67 116.94 119.93 3kuy h PHE 104 Ca 0.33 -0.20 0.04 0.00 3.82 0.00 0.00 57.97 61.96 3kuy h PHE 104 Cb 0.04 -0.20 -0.06 0.00 2.00 0.00 0.00 35.95 37.73 3kuy h PHE 104 CO -0.00 0.91 -0.47 0.93 -0.18 0.00 0.00 178.31 179.50 3kuy h GLU 105 N 0.52 -0.52 -0.89 1.51 5.08 -0.60 0.66 114.58 120.34 3kuy h GLU 105 Ca 0.08 0.04 0.05 0.00 -1.00 0.00 0.00 59.36 58.52 3kuy h GLU 105 Cb 0.67 0.12 -0.06 0.00 0.50 0.00 0.00 28.75 29.99 3kuy h GLU 105 CO 0.05 -0.35 0.57 -0.44 -1.00 0.00 0.00 179.01 177.84 3kuy h ASP 106 N -0.54 0.93 -0.11 1.42 3.32 -0.85 -2.15 116.42 118.44 3kuy h ASP 106 Ca 0.06 0.00 0.01 0.00 0.02 0.00 0.00 57.03 57.12 3kuy h ASP 106 Cb 0.66 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 40.00 3kuy h ASP 106 CO -0.41 0.62 0.05 0.74 -1.72 0.00 0.00 179.24 178.52 3kuy h THR 107 N 1.08 1.00 -0.70 0.35 2.02 0.12 -2.10 112.91 114.67 3kuy h THR 107 Ca 0.37 -0.04 0.11 0.00 0.77 0.00 0.00 66.41 67.62 3kuy h THR 107 Cb 0.07 0.88 -0.08 0.00 -1.74 0.00 0.00 68.15 67.28 3kuy h THR 107 CO -0.14 0.02 0.30 -1.13 0.37 0.00 0.00 175.52 174.94 3kuy h ASN 108 N 0.11 0.33 -0.51 4.18 -1.24 0.91 -0.07 115.58 119.28 3kuy h ASN 108 Ca 0.04 0.08 -0.04 0.00 0.71 0.00 0.00 56.30 57.10 3kuy h ASN 108 Cb 0.01 0.04 -0.03 0.00 0.73 0.00 0.00 38.32 39.08 3kuy h ASN 108 CO -0.03 0.17 0.19 -0.07 -1.29 0.00 0.00 177.43 176.39 3kuy h LEU 109 N 0.49 0.76 -0.46 0.34 3.38 -1.13 -1.64 115.31 117.04 3kuy h LEU 109 Ca 0.37 -0.11 -0.02 0.00 0.09 0.00 0.00 57.88 58.21 3kuy h LEU 109 Cb 0.48 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.01 3kuy h LEU 109 CO -0.33 0.71 0.22 0.00 0.09 0.00 0.00 178.44 179.12 3kuy h ALA 111 N 1.06 -0.47 -0.81 0.00 0.00 -0.82 -2.21 119.26 116.01 3kuy h ALA 111 Ca 0.16 -0.10 0.04 0.00 0.00 0.00 0.00 54.91 55.01 3kuy h ALA 111 Cb 0.12 0.21 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 3kuy h ALA 111 CO -0.02 -0.77 0.53 0.82 0.00 0.00 0.00 179.25 179.81 3kuy h ILE 112 N -0.47 1.13 -0.58 0.00 2.04 -1.30 0.62 117.51 118.94 3kuy h ILE 112 Ca -0.04 -0.34 0.09 0.00 1.00 0.00 0.00 64.86 65.57 3kuy h ILE 112 Cb 0.38 0.05 -0.03 0.00 -0.74 0.00 0.00 36.82 36.47 3kuy h ILE 112 CO 0.06 0.18 0.39 -0.74 0.00 0.00 0.00 178.15 178.04 3kuy h HIS 113 N 0.99 0.44 -0.10 1.37 2.76 -0.59 0.27 115.15 120.29 3kuy h HIS 113 Ca 0.32 0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.50 3kuy h HIS 113 Cb 0.05 -0.14 0.00 0.00 1.55 0.00 0.00 27.41 28.86 3kuy h HIS 113 CO -0.00 0.21 0.00 0.00 -1.30 0.00 0.00 177.93 176.84 3kuy n ALA 114 N -2.52 2.49 -3.02 5.26 0.00 0.21 -4.88 120.51 118.05 3kuy n ALA 114 Ca 0.09 -0.18 -0.23 0.00 0.00 0.00 0.00 53.44 53.12 3kuy n ALA 114 Cb 0.35 -1.01 0.04 0.00 0.00 0.00 0.00 19.45 18.83 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 -0.22 -4.87 -4.41 0.00 5.02 0.95 -5.00 118.16 109.63 3kuy n LYS 115 Ca 0.04 0.91 -0.26 0.00 -2.02 0.00 0.00 58.31 56.98 3kuy n LYS 115 Cb 0.09 -5.78 -0.09 0.00 -0.02 0.00 0.00 35.03 29.23 3kuy n LYS 115 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3kuy s ARG 116 N -5.70 2.07 0.00 1.97 0.52 -0.90 -4.99 118.95 111.92 3kuy s ARG 116 Ca 0.30 -1.97 0.00 0.00 -0.52 0.00 0.00 55.73 53.54 3kuy s ARG 116 Cb -0.13 -1.80 0.00 0.00 0.52 0.00 0.00 34.95 33.54 3kuy s ARG 116 CO 0.37 -0.06 0.59 1.33 0.02 0.00 0.00 175.30 177.56 3kuy n VAL 117 N -1.07 0.29 -3.74 3.52 0.24 -1.26 -3.41 118.33 112.90 3kuy n VAL 117 Ca -0.03 -0.56 -0.38 0.00 -2.04 0.00 0.00 64.34 61.33 3kuy n VAL 117 Cb 0.66 0.96 -0.12 0.00 -1.47 0.00 0.00 33.84 33.87 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 -0.29 4.11 0.39 3.34 2.01 -1.26 -5.01 115.64 118.92 3kuy s THR 118 Ca 0.00 -0.64 -0.26 0.00 0.31 0.00 0.00 61.69 61.10 3kuy s THR 118 Cb 0.00 -3.11 -0.09 0.00 0.01 0.00 0.00 72.50 69.31 3kuy s THR 118 CO 0.00 0.07 1.30 0.27 -0.69 0.00 0.00 174.62 175.57 3kuy s ILE 119 N 1.52 2.66 0.09 1.82 -4.36 -1.26 -4.88 121.20 116.79 3kuy s ILE 119 Ca 0.03 0.60 -0.01 0.00 -0.26 0.00 0.00 60.65 61.02 3kuy s ILE 119 Cb -0.17 -3.36 -0.04 0.00 1.25 0.00 0.00 42.46 40.14 3kuy s ILE 119 CO 0.03 0.10 0.00 -0.04 0.24 0.00 0.00 174.94 175.27 3kuy s MET 120 N -2.16 0.77 0.36 0.37 1.00 -1.26 -5.04 119.30 113.34 3kuy s MET 120 Ca 0.55 -1.33 0.17 0.00 0.00 0.00 0.00 55.69 55.08 3kuy s MET 120 Cb -0.38 0.18 1.11 0.00 0.00 0.00 0.00 34.83 35.74 3kuy s MET 120 CO 0.49 -0.17 1.68 -1.35 0.00 0.00 0.00 175.02 175.68 3kuy h PRO 121 N 3.01 0.33 -0.86 2.03 0.11 -2.00 0.26 132.00 134.88 3kuy h PRO 121 Ca -0.35 -0.02 0.05 0.00 0.11 0.00 0.00 66.00 65.79 3kuy h PRO 121 Cb 1.17 -0.07 -0.05 0.00 0.11 0.00 0.00 31.00 32.15 3kuy h PRO 121 CO 0.63 0.22 0.56 1.57 -0.21 0.00 0.00 178.00 180.77 3kuy h LYS 122 N 0.34 0.98 -0.71 1.05 2.10 -1.98 0.48 116.57 118.82 3kuy h LYS 122 Ca 0.71 -0.06 0.01 0.00 -2.00 0.00 0.00 60.65 59.31 3kuy h LYS 122 Cb 1.71 -0.22 -0.04 0.00 -0.90 0.00 0.00 32.23 32.79 3kuy h LYS 122 CO -0.51 0.65 0.47 -0.44 -2.00 0.00 0.00 179.45 177.62 3kuy h ASP 123 N 1.01 0.81 -0.57 7.07 3.32 -0.85 -0.68 116.42 126.54 3kuy h ASP 123 Ca 0.35 -0.02 -0.07 0.00 0.02 0.00 0.00 57.03 57.32 3kuy h ASP 123 Cb 0.12 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.44 3kuy h ASP 123 CO -0.12 0.59 0.10 0.40 -1.72 0.00 0.00 179.24 178.49 3kuy h ILE 124 N 0.96 1.26 -0.04 0.35 2.04 -0.91 -2.59 117.51 118.57 3kuy h ILE 124 Ca 0.26 -0.97 -0.14 0.00 1.00 0.00 0.00 64.86 65.02 3kuy h ILE 124 Cb -0.10 0.78 -0.01 0.00 -0.74 0.00 0.00 36.82 36.74 3kuy h ILE 124 CO -0.06 0.35 -0.60 1.56 0.00 0.00 0.00 178.15 179.40 3kuy h GLN 125 N 0.84 0.14 -0.26 2.37 4.20 -0.40 -1.27 115.11 120.72 3kuy h GLN 125 Ca 0.17 -0.09 -0.07 0.00 0.06 0.00 0.00 58.65 58.72 3kuy h GLN 125 Cb 0.41 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 28.20 3kuy h GLN 125 CO 0.01 0.69 -0.12 1.25 -0.67 0.00 0.00 178.83 180.00 3kuy h LEU 126 N 0.10 0.56 -0.07 1.46 5.85 -1.07 -0.95 115.31 121.20 3kuy h LEU 126 Ca -0.01 -0.40 0.03 0.00 0.84 0.00 0.00 57.88 58.34 3kuy h LEU 126 Cb 1.08 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.92 3kuy h LEU 126 CO 0.09 0.84 -0.12 0.00 -0.34 0.00 0.00 178.44 178.90 3kuy h ALA 127 N 0.74 -0.08 0.00 1.25 0.00 -1.04 -0.14 119.26 119.99 3kuy h ALA 127 Ca 0.06 0.03 -0.05 0.00 0.00 0.00 0.00 54.91 54.95 3kuy h ALA 127 Cb 0.62 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.64 3kuy h ALA 127 CO 0.04 -0.59 -0.25 0.00 0.00 0.00 0.00 179.25 178.44 3kuy h ARG 128 N -0.18 0.00 -0.01 0.00 3.08 -1.24 0.05 114.38 116.09 3kuy h ARG 128 Ca 0.07 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.11 3kuy h ARG 128 Cb 0.27 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.32 3kuy h ARG 128 CO -0.17 0.25 -0.00 -0.09 -1.07 0.00 0.00 179.97 178.88 3kuy h ARG 129 N 0.00 0.02 -0.75 0.04 2.43 -0.14 -0.06 114.38 115.91 3kuy h ARG 129 Ca -0.00 -0.01 -0.04 0.00 -0.81 0.00 0.00 59.98 59.12 3kuy h ARG 129 Cb 0.51 -0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 30.03 3kuy h ARG 129 CO 0.03 0.46 0.29 0.82 -1.51 0.00 0.00 179.97 180.06 3kuy h ILE 130 N -0.43 1.25 0.00 1.20 2.04 -0.74 0.30 117.51 121.14 3kuy h ILE 130 Ca 0.00 -0.81 0.00 0.00 1.00 0.00 0.00 64.86 65.05 3kuy h ILE 130 Cb 0.45 0.38 0.00 0.00 -0.74 0.00 0.00 36.82 36.91 3kuy h ILE 130 CO 0.00 0.33 0.00 0.54 0.00 0.00 0.00 178.15 179.02 3kuy n ARG 131 N -4.32 0.02 -2.27 2.37 1.74 -0.02 -4.86 116.66 109.32 3kuy n ARG 131 Ca 0.06 0.48 -0.11 0.00 -0.77 0.00 0.00 57.85 57.51 3kuy n ARG 131 Cb 0.19 -1.56 -0.00 0.00 -1.02 0.00 0.00 32.46 30.07 3kuy n ARG 131 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kuy n GLY 132 N -1.26 -0.07 0.22 -0.13 0.00 0.09 -5.06 105.19 98.98 3kuy n GLY 132 Ca 0.00 -0.40 0.15 0.00 0.00 0.00 0.00 46.02 45.77 3kuy n GLY 132 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50