#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kuy s ARG 17 N 0.00 0.19 -0.07 -1.58 0.52 -1.26 -5.06 118.95 111.69 3kuy s ARG 17 Ca 0.00 0.58 -0.05 0.00 -0.52 0.00 0.00 55.73 55.73 3kuy s ARG 17 Cb 0.00 -0.41 0.02 0.00 0.52 0.00 0.00 34.95 35.08 3kuy s ARG 17 CO 0.00 -0.44 0.11 0.72 0.02 0.00 0.00 175.30 175.71 3kuy n HIS 18 N 5.35 -3.26 -3.12 -0.53 8.25 -1.26 -4.94 115.22 115.70 3kuy n HIS 18 Ca -0.06 1.92 -0.43 0.00 -0.26 0.00 0.00 57.72 58.89 3kuy n HIS 18 Cb 0.50 -3.03 -0.07 0.00 1.12 0.00 0.00 29.99 28.50 3kuy n HIS 18 CO 0.00 0.00 0.00 0.50 0.64 0.00 0.00 176.34 177.48 3kuy s ARG 19 N -0.45 3.28 0.41 -0.41 3.00 -1.26 -5.04 118.95 118.48 3kuy s ARG 19 Ca -0.13 -0.38 -0.24 0.00 -1.00 0.00 0.00 55.73 53.99 3kuy s ARG 19 Cb 0.01 -3.95 -0.12 0.00 0.00 0.00 0.00 34.95 30.89 3kuy s ARG 19 CO 0.34 -0.99 0.79 1.17 0.00 0.00 0.00 175.30 176.61 3kuy n LYS 20 N 6.22 0.95 -2.34 5.12 3.00 -1.26 -4.86 118.16 124.99 3kuy n LYS 20 Ca -0.02 0.34 -0.42 0.00 -0.00 0.00 0.00 58.31 58.21 3kuy n LYS 20 Cb 0.48 -1.77 -0.03 0.00 0.00 0.00 0.00 35.03 33.71 3kuy n LYS 20 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3kuy s VAL 21 N -1.34 3.88 -0.26 3.15 1.01 -1.26 -5.00 120.40 120.58 3kuy s VAL 21 Ca 0.63 1.31 -0.15 0.00 0.00 0.00 0.00 61.98 63.78 3kuy s VAL 21 Cb -0.60 -3.84 -0.04 0.00 0.00 0.00 0.00 36.38 31.90 3kuy s VAL 21 CO 0.57 0.06 0.39 -0.76 0.00 0.00 0.00 175.10 175.36 3kuy s LEU 22 N 1.58 4.06 -0.04 3.92 1.43 -1.26 -5.07 118.68 123.28 3kuy s LEU 22 Ca 0.60 0.34 -0.14 0.00 -1.03 0.00 0.00 54.13 53.90 3kuy s LEU 22 Cb -0.30 -2.45 0.03 0.00 0.03 0.00 0.00 46.19 43.49 3kuy s LEU 22 CO 0.27 -0.17 0.31 0.00 0.23 0.00 0.00 176.35 176.99 3kuy s ARG 23 N 1.96 0.59 -2.09 1.70 1.70 -1.26 -4.96 118.95 116.59 3kuy s ARG 23 Ca 0.16 -0.02 0.00 0.00 -0.47 0.00 0.00 55.73 55.40 3kuy s ARG 23 Cb -0.16 0.26 0.00 0.00 -0.57 0.00 0.00 34.95 34.49 3kuy s ARG 23 CO 0.09 -0.14 0.00 -3.47 -1.08 0.00 0.00 175.30 170.70 3kuy n ASP 24 N 1.73 -5.38 0.00 -2.89 2.03 -1.26 -4.85 116.55 105.93 3kuy n ASP 24 Ca -0.19 0.49 0.04 0.00 0.52 0.00 0.00 54.79 55.64 3kuy n ASP 24 Cb 0.56 -4.61 0.19 0.00 -0.72 0.00 0.00 41.12 36.55 3kuy n ASP 24 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 3kuy n ASN 25 N -1.18 0.00 0.33 1.67 3.02 -1.26 -1.50 115.26 116.34 3kuy n ASN 25 Ca -0.20 0.31 0.22 0.00 -0.03 0.00 0.00 54.58 54.89 3kuy n ASN 25 Cb 0.65 -0.38 1.16 0.00 -0.61 0.00 0.00 39.78 40.60 3kuy n ASN 25 CO 0.00 0.00 0.00 -0.29 -2.62 0.00 0.00 177.26 174.35 3kuy h ILE 26 N 0.00 0.02 -0.21 2.41 6.09 -1.99 -2.70 117.51 121.13 3kuy h ILE 26 Ca 0.00 -0.06 0.00 0.00 -1.37 0.00 0.00 64.86 63.43 3kuy h ILE 26 Cb 0.10 1.06 0.00 0.00 0.47 0.00 0.00 36.82 38.45 3kuy h ILE 26 CO 0.00 0.00 0.00 0.00 -3.07 0.00 0.00 178.15 175.08 3kuy n GLN 27 N -3.11 1.94 0.00 2.19 1.13 -0.56 -2.59 117.38 116.38 3kuy n GLN 27 Ca -0.03 -1.41 0.13 0.00 -1.94 0.00 0.00 57.00 53.75 3kuy n GLN 27 Cb 0.10 -1.43 0.35 0.00 0.11 0.00 0.00 30.24 29.37 3kuy n GLN 27 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3kuy n GLY 28 N 1.23 -0.40 3.54 1.08 0.00 -1.02 -4.45 105.19 105.16 3kuy n GLY 28 Ca 0.17 -0.44 -0.42 0.00 0.00 0.00 0.00 46.02 45.32 3kuy n GLY 28 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kuy s ILE 29 N -2.40 4.26 0.82 -0.61 -1.09 -1.07 -4.97 121.20 116.14 3kuy s ILE 29 Ca 0.26 -1.52 -0.11 0.00 -2.23 0.00 0.00 60.65 57.05 3kuy s ILE 29 Cb 0.19 -5.04 0.08 0.00 -1.58 0.00 0.00 42.46 36.11 3kuy s ILE 29 CO 0.49 -1.86 1.09 0.42 -1.23 0.00 0.00 174.94 173.85 3kuy s THR 30 N 3.92 3.07 0.20 2.92 -4.23 -1.26 -4.80 115.64 115.47 3kuy s THR 30 Ca 0.46 0.35 -0.11 0.00 -1.18 0.00 0.00 61.69 61.21 3kuy s THR 30 Cb 0.00 -2.88 0.14 0.00 1.34 0.00 0.00 72.50 71.10 3kuy s THR 30 CO -0.03 -0.46 1.85 0.50 -0.54 0.00 0.00 174.62 175.95 3kuy h LYS 31 N -1.27 0.96 -0.68 3.99 3.64 -1.93 -1.23 116.57 120.06 3kuy h LYS 31 Ca -0.46 -0.08 0.00 0.00 -1.27 0.00 0.00 60.65 58.84 3kuy h LYS 31 Cb 1.26 -0.21 -0.03 0.00 -0.41 0.00 0.00 32.23 32.83 3kuy h LYS 31 CO 0.54 0.67 0.42 -1.35 -2.27 0.00 0.00 179.45 177.46 3kuy h PRO 32 N 0.98 0.91 -0.94 1.90 0.11 -1.99 -0.05 132.00 132.92 3kuy h PRO 32 Ca 0.26 -0.07 -0.01 0.00 0.11 0.00 0.00 66.00 66.29 3kuy h PRO 32 Cb -0.06 -0.20 -0.04 0.00 0.11 0.00 0.00 31.00 30.81 3kuy h PRO 32 CO -0.05 0.63 0.55 0.00 -0.21 0.00 0.00 178.00 178.92 3kuy h ALA 33 N 1.23 1.20 0.00 -0.75 0.00 -1.83 0.22 119.26 119.32 3kuy h ALA 33 Ca 0.25 -0.11 -0.10 0.00 0.00 0.00 0.00 54.91 54.94 3kuy h ALA 33 Cb -0.06 -0.38 -0.01 0.00 0.00 0.00 0.00 17.79 17.34 3kuy h ALA 33 CO -0.05 0.67 -0.47 0.82 0.00 0.00 0.00 179.25 180.22 3kuy h ILE 34 N 1.30 1.07 -0.13 0.00 2.04 -1.02 -2.78 117.51 117.99 3kuy h ILE 34 Ca 0.33 -1.76 -0.17 0.00 1.00 0.00 0.00 64.86 64.26 3kuy h ILE 34 Cb -0.03 2.03 0.01 0.00 -0.74 0.00 0.00 36.82 38.08 3kuy h ILE 34 CO -0.06 0.46 -0.59 -0.09 0.00 0.00 0.00 178.15 177.86 3kuy h ARG 35 N 0.00 0.64 -0.48 2.37 2.43 -0.37 -2.95 114.38 116.01 3kuy h ARG 35 Ca -0.00 -0.51 0.03 0.00 -0.81 0.00 0.00 59.98 58.69 3kuy h ARG 35 Cb 0.99 0.10 -0.04 0.00 -0.42 0.00 0.00 29.97 30.61 3kuy h ARG 35 CO 0.06 1.13 0.26 0.00 -1.51 0.00 0.00 179.97 179.91 3kuy h ARG 36 N 0.30 0.51 -0.30 0.20 3.08 -0.83 -0.95 114.38 116.38 3kuy h ARG 36 Ca -0.04 -0.03 -0.00 0.00 0.07 0.00 0.00 59.98 59.98 3kuy h ARG 36 Cb 1.23 -0.11 -0.01 0.00 0.08 0.00 0.00 29.97 31.15 3kuy h ARG 36 CO 0.12 0.33 0.18 -0.07 -1.07 0.00 0.00 179.97 179.47 3kuy h LEU 37 N 0.52 0.35 -0.74 3.04 3.38 -1.57 -0.88 115.31 119.41 3kuy h LEU 37 Ca 0.20 -0.04 0.17 0.00 0.09 0.00 0.00 57.88 58.30 3kuy h LEU 37 Cb 0.07 -0.09 -0.12 0.00 0.09 0.00 0.00 40.66 40.62 3kuy h LEU 37 CO -0.12 0.29 0.12 0.00 0.09 0.00 0.00 178.44 178.82 3kuy h ALA 38 N 1.08 0.91 0.10 1.53 0.00 -1.28 0.84 119.26 122.44 3kuy h ALA 38 Ca 0.11 0.19 0.00 0.00 0.00 0.00 0.00 54.91 55.21 3kuy h ALA 38 Cb -0.00 0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 3kuy h ALA 38 CO -0.02 -0.38 -0.09 0.00 0.00 0.00 0.00 179.25 178.76 3kuy h ARG 39 N 0.21 -0.19 -0.76 0.00 2.47 0.13 0.14 114.38 116.37 3kuy h ARG 39 Ca 0.42 0.01 0.13 0.00 -1.26 0.00 0.00 59.98 59.28 3kuy h ARG 39 Cb 0.74 0.04 -0.09 0.00 -1.65 0.00 0.00 29.97 29.01 3kuy h ARG 39 CO -0.56 -0.13 0.34 -0.09 0.56 0.00 0.00 179.97 180.09 3kuy h ARG 40 N -0.20 0.50 0.00 0.04 2.43 -0.62 0.86 114.38 117.39 3kuy h ARG 40 Ca 0.00 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 3kuy h ARG 40 Cb 0.19 -0.11 0.00 0.00 -0.42 0.00 0.00 29.97 29.63 3kuy h ARG 40 CO -0.02 0.33 0.00 0.41 -1.51 0.00 0.00 179.97 179.18 3kuy n GLY 41 N -1.32 -0.62 2.09 2.80 0.00 0.23 -4.84 105.19 103.54 3kuy n GLY 41 Ca 0.14 -0.07 -0.06 0.00 0.00 0.00 0.00 46.02 46.04 3kuy n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kuy n GLY 42 N 0.18 0.22 3.66 -0.02 0.00 0.30 -5.01 105.19 104.52 3kuy n GLY 42 Ca 0.08 -0.62 -0.38 0.00 0.00 0.00 0.00 46.02 45.10 3kuy n GLY 42 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kuy s VAL 43 N -2.41 5.26 -0.12 1.61 1.01 0.26 -4.98 120.40 121.03 3kuy s VAL 43 Ca 0.03 0.50 -0.12 0.00 0.00 0.00 0.00 61.98 62.39 3kuy s VAL 43 Cb -0.01 -3.64 -0.26 0.00 0.00 0.00 0.00 36.38 32.47 3kuy s VAL 43 CO 0.03 0.28 0.41 0.50 0.00 0.00 0.00 175.10 176.32 3kuy h LYS 44 N 7.50 0.23 -4.72 2.72 3.64 -1.94 -3.37 116.57 120.62 3kuy h LYS 44 Ca -0.36 -0.40 -0.43 0.00 -1.27 0.00 0.00 60.65 58.19 3kuy h LYS 44 Cb 1.17 0.15 -0.30 0.00 -0.41 0.00 0.00 32.23 32.83 3kuy h LYS 44 CO 0.69 1.19 -0.79 0.50 -2.27 0.00 0.00 179.45 178.77 3kuy s ARG 45 N -2.51 0.92 -0.13 1.90 3.52 -1.26 -5.11 118.95 116.28 3kuy s ARG 45 Ca -0.22 -0.34 -0.00 0.00 -0.13 0.00 0.00 55.73 55.04 3kuy s ARG 45 Cb 0.06 -0.87 0.03 0.00 -1.56 0.00 0.00 34.95 32.60 3kuy s ARG 45 CO 0.75 0.16 -0.10 0.42 -0.81 0.00 0.00 175.30 175.72 3kuy s ILE 46 N 0.01 1.27 0.55 4.11 1.01 -1.26 -5.13 121.20 121.76 3kuy s ILE 46 Ca -0.00 -0.47 -0.21 0.00 0.00 0.00 0.00 60.65 59.97 3kuy s ILE 46 Cb -0.07 -1.26 -0.05 0.00 0.01 0.00 0.00 42.46 41.10 3kuy s ILE 46 CO 0.00 0.39 1.26 -0.55 0.00 0.00 0.00 174.94 176.04 3kuy s SER 47 N 1.60 5.41 0.58 3.58 0.15 -1.26 -4.92 113.70 118.85 3kuy s SER 47 Ca 0.05 2.53 0.28 0.00 0.70 0.00 0.00 55.95 59.51 3kuy s SER 47 Cb -0.13 -2.62 1.67 0.00 -1.71 0.00 0.00 66.02 63.24 3kuy s SER 47 CO -0.09 -1.45 2.16 1.23 1.20 0.00 0.00 173.24 176.28 3kuy h GLY 48 N 1.36 0.00 1.94 9.45 0.00 -2.06 -2.01 103.07 111.75 3kuy h GLY 48 Ca -0.50 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.83 3kuy h GLY 48 CO 0.57 0.00 -0.04 1.04 0.00 0.00 0.00 176.54 178.11 3kuy n LEU 49 N -3.90 0.62 -0.32 3.11 4.77 -1.26 -4.08 117.00 115.94 3kuy n LEU 49 Ca -0.00 0.53 0.04 0.00 -0.03 0.00 0.00 56.01 56.55 3kuy n LEU 49 Cb 0.23 -0.35 0.19 0.00 -2.33 0.00 0.00 43.42 41.15 3kuy n LEU 49 CO 0.28 -0.13 1.17 0.40 -1.33 0.00 0.00 177.39 177.79 3kuy h ILE 50 N 0.00 0.92 -0.41 -0.08 1.08 -1.73 -3.04 117.51 114.25 3kuy h ILE 50 Ca 0.00 -0.30 -0.00 0.00 -0.39 0.00 0.00 64.86 64.17 3kuy h ILE 50 Cb 0.68 -0.02 -0.02 0.00 -3.07 0.00 0.00 36.82 34.39 3kuy h ILE 50 CO 0.00 0.16 0.25 1.88 -0.69 0.00 0.00 178.15 179.75 3kuy h TYR 51 N 0.87 0.53 -0.54 1.37 -1.99 -1.80 0.21 116.97 115.63 3kuy h TYR 51 Ca 0.43 0.00 -0.11 0.00 2.00 0.00 0.00 58.73 61.05 3kuy h TYR 51 Cb 0.39 -0.18 -0.02 0.00 2.00 0.00 0.00 36.73 38.93 3kuy h TYR 51 CO -0.04 0.37 -0.08 0.93 -0.00 0.00 0.00 178.16 179.34 3kuy h GLU 52 N 0.54 1.00 -0.52 4.88 4.39 -1.84 -0.38 114.58 122.65 3kuy h GLU 52 Ca 0.15 -0.36 0.02 0.00 0.34 0.00 0.00 59.36 59.50 3kuy h GLU 52 Cb -0.01 -0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 28.54 3kuy h GLU 52 CO -0.03 1.04 0.32 1.49 -1.16 0.00 0.00 179.01 180.67 3kuy h GLU 53 N 0.87 0.63 -0.49 2.33 4.57 -1.24 0.80 114.58 122.06 3kuy h GLU 53 Ca 0.14 -0.04 -0.11 0.00 -1.18 0.00 0.00 59.36 58.17 3kuy h GLU 53 Cb 0.64 -0.14 -0.02 0.00 -0.16 0.00 0.00 28.75 29.07 3kuy h GLU 53 CO 0.04 0.42 -0.13 1.15 -1.18 0.00 0.00 179.01 179.31 3kuy h THR 54 N 0.65 1.27 -0.07 0.32 2.02 -0.36 0.11 112.91 116.86 3kuy h THR 54 Ca 0.20 -1.26 0.01 0.00 0.77 0.00 0.00 66.41 66.13 3kuy h THR 54 Cb -0.02 1.03 -0.01 0.00 -1.74 0.00 0.00 68.15 67.41 3kuy h THR 54 CO -0.07 0.44 0.00 0.03 0.37 0.00 0.00 175.52 176.29 3kuy h ARG 55 N 0.83 0.03 -0.27 6.66 3.08 -0.38 0.46 114.38 124.78 3kuy h ARG 55 Ca 0.13 -0.00 0.06 0.00 0.07 0.00 0.00 59.98 60.24 3kuy h ARG 55 Cb 0.67 -0.01 -0.07 0.00 0.08 0.00 0.00 29.97 30.65 3kuy h ARG 55 CO 0.05 0.02 -0.17 0.78 -1.07 0.00 0.00 179.97 179.57 3kuy h GLY 56 N 0.03 0.01 1.03 0.04 0.00 -0.54 -0.73 103.07 102.91 3kuy h GLY 56 Ca 0.03 0.22 -0.03 0.00 0.00 0.00 0.00 47.33 47.55 3kuy h GLY 56 CO -0.05 -0.17 0.37 -2.08 0.00 0.00 0.00 176.54 174.61 3kuy h VAL 57 N -0.15 1.25 -0.33 4.60 2.07 -0.28 -1.84 116.25 121.58 3kuy h VAL 57 Ca 0.15 -0.72 0.01 0.00 0.82 0.00 0.00 66.70 66.97 3kuy h VAL 57 Cb 0.38 0.26 -0.02 0.00 -1.52 0.00 0.00 31.29 30.39 3kuy h VAL 57 CO -0.37 0.30 0.19 0.25 0.02 0.00 0.00 177.57 177.96 3kuy h LEU 58 N 1.12 0.30 -0.96 2.57 5.85 0.17 -2.28 115.31 122.08 3kuy h LEU 58 Ca 0.27 0.00 0.01 0.00 0.84 0.00 0.00 57.88 59.00 3kuy h LEU 58 Cb 0.13 -0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.06 3kuy h LEU 58 CO -0.03 0.22 0.63 0.50 -0.34 0.00 0.00 178.44 179.41 3kuy h LYS 59 N 0.38 1.28 -0.44 1.25 3.64 -0.35 0.80 116.57 123.13 3kuy h LYS 59 Ca 0.13 -0.08 -0.12 0.00 -1.27 0.00 0.00 60.65 59.30 3kuy h LYS 59 Cb 0.01 -0.28 -0.01 0.00 -0.41 0.00 0.00 32.23 31.53 3kuy h LYS 59 CO -0.07 0.85 -0.21 0.28 -2.27 0.00 0.00 179.45 178.03 3kuy h VAL 60 N 1.31 1.27 -0.01 2.00 2.07 -1.33 -1.02 116.25 120.54 3kuy h VAL 60 Ca 0.35 -1.35 -0.00 0.00 0.82 0.00 0.00 66.70 66.52 3kuy h VAL 60 Cb -0.13 1.16 -0.00 0.00 -1.52 0.00 0.00 31.29 30.80 3kuy h VAL 60 CO -0.07 0.46 0.00 0.15 0.02 0.00 0.00 177.57 178.13 3kuy h PHE 61 N 0.76 0.01 -0.15 1.57 3.57 -0.52 -2.69 116.94 119.49 3kuy h PHE 61 Ca 0.10 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.60 3kuy h PHE 61 Cb 0.76 -0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.49 3kuy h PHE 61 CO 0.04 0.05 0.07 -0.07 -2.23 0.00 0.00 178.31 176.18 3kuy h LEU 62 N -0.04 0.19 -0.70 0.59 3.38 -0.82 -2.43 115.31 115.48 3kuy h LEU 62 Ca 0.00 -0.13 0.12 0.00 0.09 0.00 0.00 57.88 57.97 3kuy h LEU 62 Cb 0.05 -0.05 -0.13 0.00 0.09 0.00 0.00 40.66 40.62 3kuy h LEU 62 CO -0.00 0.27 -0.31 -0.33 0.09 0.00 0.00 178.44 178.15 3kuy h GLU 63 N 0.11 -0.09 -0.69 1.13 5.08 -1.12 0.23 114.58 119.23 3kuy h GLU 63 Ca 0.05 0.01 -0.07 0.00 -1.00 0.00 0.00 59.36 58.35 3kuy h GLU 63 Cb 0.12 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.37 3kuy h GLU 63 CO -0.01 -0.06 0.17 -0.91 -1.00 0.00 0.00 179.01 177.20 3kuy h ASN 64 N -0.10 1.04 0.20 1.42 2.35 -1.31 0.20 115.58 119.38 3kuy h ASN 64 Ca 0.28 -0.23 -0.19 0.00 -0.55 0.00 0.00 56.30 55.61 3kuy h ASN 64 Cb 0.56 -0.27 -0.00 0.00 0.05 0.00 0.00 38.32 38.66 3kuy h ASN 64 CO -0.76 1.00 -0.76 0.58 -1.65 0.00 0.00 177.43 175.84 3kuy h VAL 65 N 1.03 1.36 -0.08 2.81 2.07 -0.83 -3.09 116.25 119.51 3kuy h VAL 65 Ca 0.22 -2.15 -0.13 0.00 0.82 0.00 0.00 66.70 65.46 3kuy h VAL 65 Cb 0.36 2.12 0.01 0.00 -1.52 0.00 0.00 31.29 32.26 3kuy h VAL 65 CO 0.00 0.65 -0.45 0.40 0.02 0.00 0.00 177.57 178.19 3kuy h ILE 66 N 0.31 1.39 -0.39 4.57 2.04 -0.41 -2.18 117.51 122.84 3kuy h ILE 66 Ca -0.04 -1.82 0.05 0.00 1.00 0.00 0.00 64.86 64.06 3kuy h ILE 66 Cb 1.35 2.27 -0.08 0.00 -0.74 0.00 0.00 36.82 39.62 3kuy h ILE 66 CO 0.14 0.54 -0.53 -0.09 0.00 0.00 0.00 178.15 178.20 3kuy h ARG 67 N 0.01 -0.38 -0.79 2.37 2.43 -0.68 0.16 114.38 117.50 3kuy h ARG 67 Ca -0.03 0.03 0.06 0.00 -0.81 0.00 0.00 59.98 59.23 3kuy h ARG 67 Cb 1.11 0.09 -0.06 0.00 -0.42 0.00 0.00 29.97 30.68 3kuy h ARG 67 CO 0.09 -0.26 0.47 -0.44 -1.51 0.00 0.00 179.97 178.33 3kuy h ASP 68 N -0.40 0.72 0.46 -3.80 5.19 -1.61 0.93 116.42 117.92 3kuy h ASP 68 Ca 0.09 0.02 -0.02 0.00 -0.62 0.00 0.00 57.03 56.50 3kuy h ASP 68 Cb 0.60 -0.12 0.00 0.00 0.18 0.00 0.00 39.33 39.99 3kuy h ASP 68 CO -0.58 0.46 -0.22 0.00 -3.12 0.00 0.00 179.24 175.77 3kuy h ALA 69 N 1.39 -0.62 -0.19 3.45 0.00 -0.64 -1.61 119.26 121.04 3kuy h ALA 69 Ca 0.35 -0.15 0.05 0.00 0.00 0.00 0.00 54.91 55.17 3kuy h ALA 69 Cb 0.20 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 3kuy h ALA 69 CO -0.18 -0.82 0.16 0.28 0.00 0.00 0.00 179.25 178.69 3kuy h VAL 70 N -0.67 0.69 -0.18 0.00 2.07 -0.49 0.18 116.25 117.86 3kuy h VAL 70 Ca -0.06 0.00 -0.10 0.00 0.82 0.00 0.00 66.70 67.36 3kuy h VAL 70 Cb 0.50 0.88 -0.01 0.00 -1.52 0.00 0.00 31.29 31.14 3kuy h VAL 70 CO 0.10 0.00 -0.32 0.74 0.02 0.00 0.00 177.57 178.11 3kuy h THR 71 N 0.00 1.28 -0.25 2.57 2.02 0.12 -2.10 112.91 116.55 3kuy h THR 71 Ca 0.09 -1.36 -0.18 0.00 0.77 0.00 0.00 66.41 65.73 3kuy h THR 71 Cb 0.41 1.50 -0.00 0.00 -1.74 0.00 0.00 68.15 68.33 3kuy h THR 71 CO -0.00 0.42 -0.58 1.88 0.37 0.00 0.00 175.52 177.61 3kuy h TYR 72 N 0.31 0.99 0.24 3.16 -1.99 -0.01 -2.78 116.97 116.89 3kuy h TYR 72 Ca 0.04 -0.36 -0.01 0.00 2.00 0.00 0.00 58.73 60.40 3kuy h TYR 72 Cb 0.73 -0.18 -0.00 0.00 2.00 0.00 0.00 36.73 39.27 3kuy h TYR 72 CO 0.02 1.17 -0.14 1.15 -0.00 0.00 0.00 178.16 180.36 3kuy h THR 73 N 0.59 0.70 -0.74 -2.88 2.02 -1.14 -1.41 112.91 110.05 3kuy h THR 73 Ca 0.01 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.14 3kuy h THR 73 Cb 1.17 0.70 -0.03 0.00 -1.74 0.00 0.00 68.15 68.25 3kuy h THR 73 CO 0.12 0.00 0.30 -0.33 0.37 0.00 0.00 175.52 175.98 3kuy h GLU 74 N -0.36 1.10 -0.40 6.66 5.08 -1.46 -1.33 114.58 123.86 3kuy h GLU 74 Ca -0.02 -0.19 -0.01 0.00 -1.00 0.00 0.00 59.36 58.14 3kuy h GLU 74 Cb 0.30 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.35 3kuy h GLU 74 CO 0.03 0.89 0.20 1.25 -1.00 0.00 0.00 179.01 180.38 3kuy h HIS 75 N 1.07 0.54 0.00 4.33 2.76 -1.29 0.05 115.15 122.61 3kuy h HIS 75 Ca 0.25 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.41 3kuy h HIS 75 Cb 0.20 -0.17 0.00 0.00 1.55 0.00 0.00 27.41 28.98 3kuy h HIS 75 CO 0.02 0.39 0.00 0.00 -1.30 0.00 0.00 177.93 177.04 3kuy n ALA 76 N -2.47 2.30 -3.22 5.26 0.00 -0.55 -4.92 120.51 116.91 3kuy n ALA 76 Ca 0.03 -0.12 -0.16 0.00 0.00 0.00 0.00 53.44 53.19 3kuy n ALA 76 Cb 0.11 -1.43 0.06 0.00 0.00 0.00 0.00 19.45 18.19 3kuy n ALA 76 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3kuy n LYS 77 N -1.33 -5.55 -4.35 0.00 5.02 0.00 -5.04 118.16 106.92 3kuy n LYS 77 Ca 0.11 0.62 -0.24 0.00 -2.02 0.00 0.00 58.31 56.79 3kuy n LYS 77 Cb 0.23 -5.01 -0.08 0.00 -0.02 0.00 0.00 35.03 30.15 3kuy n LYS 77 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3kuy s ARG 78 N -5.60 2.07 -0.01 1.97 0.52 -0.95 -5.02 118.95 111.93 3kuy s ARG 78 Ca 0.27 -1.64 0.20 0.00 -0.52 0.00 0.00 55.73 54.04 3kuy s ARG 78 Cb -0.12 -1.98 -0.24 0.00 0.52 0.00 0.00 34.95 33.14 3kuy s ARG 78 CO 0.54 0.26 0.76 1.63 0.02 0.00 0.00 175.30 178.51 3kuy n LYS 79 N -0.86 0.45 -3.83 3.54 5.02 -1.26 -4.51 118.16 116.70 3kuy n LYS 79 Ca -0.05 -0.04 -0.36 0.00 -2.02 0.00 0.00 58.31 55.84 3kuy n LYS 79 Cb 0.61 -1.45 -0.13 0.00 -0.02 0.00 0.00 35.03 34.03 3kuy n LYS 79 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3kuy s THR 80 N -3.01 3.79 -0.06 -0.18 2.01 -1.26 -5.07 115.64 111.86 3kuy s THR 80 Ca 0.04 -0.40 -0.30 0.00 0.31 0.00 0.00 61.69 61.35 3kuy s THR 80 Cb 0.15 -2.78 -0.05 0.00 0.01 0.00 0.00 72.50 69.83 3kuy s THR 80 CO 0.83 0.35 1.47 -0.69 -0.69 0.00 0.00 174.62 175.89 3kuy s VAL 81 N 1.53 3.78 0.38 3.82 1.01 -1.26 -4.93 120.40 124.73 3kuy s VAL 81 Ca 0.06 1.04 0.03 0.00 0.00 0.00 0.00 61.98 63.11 3kuy s VAL 81 Cb -0.15 -3.67 -0.01 0.00 0.00 0.00 0.00 36.38 32.55 3kuy s VAL 81 CO 0.00 -0.06 0.56 0.42 0.00 0.00 0.00 175.10 176.02 3kuy s THR 82 N 3.27 4.19 0.29 3.92 -4.23 -1.26 -4.99 115.64 116.83 3kuy s THR 82 Ca 0.65 -0.74 -0.03 0.00 -1.18 0.00 0.00 61.69 60.40 3kuy s THR 82 Cb -0.30 -3.50 0.26 0.00 1.34 0.00 0.00 72.50 70.30 3kuy s THR 82 CO 0.25 -0.27 1.96 0.00 -0.54 0.00 0.00 174.62 176.02 3kuy h ALA 83 N 0.68 1.38 -0.51 3.99 0.00 -1.95 -2.11 119.26 120.74 3kuy h ALA 83 Ca -0.47 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.38 3kuy h ALA 83 Cb 1.25 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 18.67 3kuy h ALA 83 CO 0.56 0.57 0.31 0.52 0.00 0.00 0.00 179.25 181.21 3kuy h MET 84 N 1.17 0.68 -0.52 0.00 2.86 -1.95 0.38 114.93 117.56 3kuy h MET 84 Ca 0.31 -0.06 0.09 0.00 -2.06 0.00 0.00 59.70 57.99 3kuy h MET 84 Cb -0.13 -0.14 -0.08 0.00 0.06 0.00 0.00 31.60 31.31 3kuy h MET 84 CO -0.07 0.49 0.07 -0.44 1.06 0.00 0.00 176.91 178.03 3kuy h ASP 85 N 0.68 -0.07 -0.24 1.22 3.32 -1.75 0.36 116.42 119.94 3kuy h ASP 85 Ca 0.18 0.10 -0.03 0.00 0.02 0.00 0.00 57.03 57.31 3kuy h ASP 85 Cb -0.02 0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.68 3kuy h ASP 85 CO -0.03 -0.01 0.04 0.58 -1.72 0.00 0.00 179.24 178.10 3kuy h VAL 86 N 0.20 1.23 -0.74 -1.35 2.07 -0.94 -1.20 116.25 115.52 3kuy h VAL 86 Ca 0.26 -0.76 0.04 0.00 0.82 0.00 0.00 66.70 67.07 3kuy h VAL 86 Cb 0.38 1.27 -0.05 0.00 -1.52 0.00 0.00 31.29 31.37 3kuy h VAL 86 CO -0.37 0.24 0.46 0.58 0.02 0.00 0.00 177.57 178.50 3kuy h VAL 87 N 0.20 1.08 -0.16 2.57 2.07 0.34 0.16 116.25 122.50 3kuy h VAL 87 Ca 0.07 -0.30 -0.06 0.00 0.82 0.00 0.00 66.70 67.23 3kuy h VAL 87 Cb 0.32 0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 30.20 3kuy h VAL 87 CO 0.00 0.16 -0.16 1.88 0.02 0.00 0.00 177.57 179.47 3kuy h TYR 88 N 0.88 0.28 -0.13 1.57 0.99 -0.15 -1.91 116.97 118.49 3kuy h TYR 88 Ca 0.30 -0.04 -0.14 0.00 2.00 0.00 0.00 58.73 60.85 3kuy h TYR 88 Cb 0.06 -0.08 0.00 0.00 1.00 0.00 0.00 36.73 37.72 3kuy h TYR 88 CO -0.04 0.42 -0.47 0.00 -0.00 0.00 0.00 178.16 178.07 3kuy h ALA 89 N 1.59 0.24 -0.83 3.88 0.00 -0.25 -2.77 119.26 121.11 3kuy h ALA 89 Ca 0.05 -0.49 -0.02 0.00 0.00 0.00 0.00 54.91 54.44 3kuy h ALA 89 Cb 0.44 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.17 3kuy h ALA 89 CO 0.03 0.39 0.42 -0.07 0.00 0.00 0.00 179.25 180.02 3kuy h LEU 90 N 0.18 1.07 -0.58 0.00 3.38 -0.62 -2.53 115.31 116.21 3kuy h LEU 90 Ca -0.02 -0.11 0.02 0.00 0.09 0.00 0.00 57.88 57.86 3kuy h LEU 90 Cb 1.10 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 41.54 3kuy h LEU 90 CO 0.10 0.88 0.36 0.50 0.09 0.00 0.00 178.44 180.38 3kuy h LYS 91 N 1.18 0.71 -0.95 1.13 3.64 -1.27 -0.94 116.57 120.06 3kuy h LYS 91 Ca 0.29 -0.04 0.12 0.00 -1.27 0.00 0.00 60.65 59.74 3kuy h LYS 91 Cb 0.08 -0.16 -0.08 0.00 -0.41 0.00 0.00 32.23 31.66 3kuy h LYS 91 CO -0.04 0.47 0.61 0.00 -2.27 0.00 0.00 179.45 178.21 3kuy h ARG 92 N 0.73 0.89 -0.57 1.90 3.08 -1.16 -1.36 114.38 117.88 3kuy h ARG 92 Ca 0.23 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.22 3kuy h ARG 92 Cb -0.01 -0.20 0.00 0.00 0.08 0.00 0.00 29.97 29.84 3kuy h ARG 92 CO -0.08 0.59 0.00 1.04 -1.07 0.00 0.00 179.97 180.44 3kuy n GLN 93 N -4.58 2.58 -3.30 0.04 6.02 -1.01 -4.90 117.38 112.23 3kuy n GLN 93 Ca 0.17 -1.71 -0.20 0.00 -0.01 0.00 0.00 57.00 55.26 3kuy n GLN 93 Cb 0.36 -1.61 0.06 0.00 1.02 0.00 0.00 30.24 30.07 3kuy n GLN 93 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3kuy n GLY 94 N 0.85 -0.32 2.60 1.08 0.00 -0.51 -4.92 105.19 103.97 3kuy n GLY 94 Ca 0.15 0.08 -0.14 0.00 0.00 0.00 0.00 46.02 46.11 3kuy n GLY 94 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kuy n ARG 95 N -4.12 1.91 -1.57 1.61 5.12 -0.39 -5.05 116.66 114.19 3kuy n ARG 95 Ca -0.02 -3.66 -0.50 0.00 -1.93 0.00 0.00 57.85 51.74 3kuy n ARG 95 Cb 0.56 -1.58 -0.04 0.00 -1.16 0.00 0.00 32.46 30.23 3kuy n ARG 95 CO 0.00 0.00 0.00 2.41 -1.93 0.00 0.00 177.63 178.11 3kuy n THR 96 N -0.22 0.84 -5.24 0.55 -1.04 -1.22 -4.45 114.28 103.50 3kuy n THR 96 Ca 0.19 -0.21 -0.32 0.00 -2.04 0.00 0.00 64.05 61.67 3kuy n THR 96 Cb 0.77 -0.76 -0.17 0.00 -1.82 0.00 0.00 70.33 68.36 3kuy n THR 96 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 3kuy s LEU 97 N 0.70 2.07 -0.05 -4.42 2.96 -1.26 -4.98 118.68 113.70 3kuy s LEU 97 Ca 0.74 -0.53 -0.02 0.00 -0.22 0.00 0.00 54.13 54.10 3kuy s LEU 97 Cb -0.88 -1.38 -0.04 0.00 0.50 0.00 0.00 46.19 44.39 3kuy s LEU 97 CO 0.52 0.20 0.09 -0.31 -1.32 0.00 0.00 176.35 175.53 3kuy s TYR 98 N 0.08 3.35 0.00 5.38 1.51 -1.26 -4.49 117.35 121.93 3kuy s TYR 98 Ca -0.11 0.29 0.00 0.00 -1.01 0.00 0.00 57.07 56.24 3kuy s TYR 98 Cb -0.16 -1.80 0.00 0.00 -0.11 0.00 0.00 41.96 39.89 3kuy s TYR 98 CO 0.06 0.58 0.00 0.41 -1.11 0.00 0.00 175.55 175.50 3kuy n GLY 99 N 1.57 1.79 0.56 0.71 0.00 -1.26 -5.00 105.19 103.56 3kuy n GLY 99 Ca -0.16 0.00 0.07 0.00 0.00 0.00 0.00 46.02 45.93 3kuy n GLY 99 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3kuy n PHE 100 N 0.00 0.00 0.00 1.61 3.01 -1.26 -4.87 117.46 115.95 3kuy n PHE 100 Ca 0.00 -1.27 0.00 0.00 1.01 0.00 0.00 57.45 57.19 3kuy n PHE 100 Cb 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 39.48 39.25 3kuy n PHE 100 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3kuy n GLY 101 N -1.02 0.50 0.23 1.37 0.00 -1.26 -4.61 105.19 100.40 3kuy n GLY 101 Ca 0.17 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.34 3kuy n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93