#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kiy n ALA 4 N 0.00 0.00 0.66 6.98 0.00 -1.26 -4.14 120.51 122.75 3kiy n ALA 4 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.52 3kiy n ALA 4 Cb 0.00 0.00 0.21 0.00 0.00 0.00 0.00 19.45 19.66 3kiy n ALA 4 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kiy n TYR 5 N 0.00 0.54 -0.04 0.00 4.02 -1.26 -3.62 117.16 116.80 3kiy n TYR 5 Ca 0.00 -0.27 0.04 0.00 -0.01 0.00 0.00 57.90 57.66 3kiy n TYR 5 Cb 0.00 0.00 -0.16 0.00 -0.02 0.00 0.00 39.34 39.16 3kiy n TYR 5 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 176.86 175.60 3kiy n ASP 6 N 0.76 0.24 0.28 7.72 8.00 -1.26 -4.46 116.55 127.83 3kiy n ASP 6 Ca 0.15 0.00 -0.15 0.00 0.71 0.00 0.00 54.79 55.50 3kiy n ASP 6 Cb 0.37 1.63 -0.08 0.00 -0.02 0.00 0.00 41.12 43.03 3kiy n ASP 6 CO 0.00 0.00 0.00 0.58 -0.39 0.00 0.00 177.20 177.39 3kiy h VAL 7 N 0.00 0.35 -3.27 2.53 2.07 -1.91 -3.42 116.25 112.60 3kiy h VAL 7 Ca -0.17 -0.35 -0.55 0.00 0.82 0.00 0.00 66.70 66.45 3kiy h VAL 7 Cb 1.36 0.47 -0.02 0.00 -1.52 0.00 0.00 31.29 31.58 3kiy h VAL 7 CO 0.01 0.05 0.52 -0.63 0.02 0.00 0.00 177.57 177.53 3kiy s ILE 8 N -4.96 4.56 0.00 4.57 1.09 -1.26 -1.22 121.20 123.98 3kiy s ILE 8 Ca -0.15 1.84 0.00 0.00 -1.10 0.00 0.00 60.65 61.24 3kiy s ILE 8 Cb 0.02 -4.18 0.00 0.00 -1.06 0.00 0.00 42.46 37.24 3kiy s ILE 8 CO 0.51 0.08 0.00 0.18 -0.10 0.00 0.00 174.94 175.62 3kiy n LEU 9 N 4.40 0.00 0.00 2.97 4.77 -0.35 -4.91 117.00 123.88 3kiy n LEU 9 Ca 0.08 0.00 -0.22 0.00 -0.03 0.00 0.00 56.01 55.84 3kiy n LEU 9 Cb 0.49 -0.31 -0.07 0.00 -2.33 0.00 0.00 43.42 41.20 3kiy n LEU 9 CO 0.53 -0.34 -0.14 0.00 -1.33 0.00 0.00 177.39 176.12 3kiy n ALA 10 N -2.17 0.55 -2.00 -1.18 0.00 -1.13 -5.02 120.51 109.57 3kiy n ALA 10 Ca 0.00 -1.88 -0.20 0.00 0.00 0.00 0.00 53.44 51.36 3kiy n ALA 10 Cb 0.00 1.31 0.05 0.00 0.00 0.00 0.00 19.45 20.82 3kiy n ALA 10 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3kiy s PRO 11 N -3.39 2.35 0.01 0.00 0.04 -1.26 -1.57 135.00 131.17 3kiy s PRO 11 Ca 0.22 -1.20 -0.11 0.00 0.04 0.00 0.00 61.00 59.96 3kiy s PRO 11 Cb 0.01 -2.56 -0.06 0.00 0.04 0.00 0.00 34.50 31.93 3kiy s PRO 11 CO 0.16 -0.81 0.92 -0.39 0.04 0.00 0.00 177.00 176.91 3kiy h VAL 12 N 0.10 0.00 -4.90 -0.36 -1.51 -1.70 -3.39 116.25 104.49 3kiy h VAL 12 Ca -0.37 -0.09 -0.17 0.00 -1.23 0.00 0.00 66.70 64.84 3kiy h VAL 12 Cb 1.28 0.00 0.14 0.00 -2.13 0.00 0.00 31.29 30.58 3kiy h VAL 12 CO 0.45 0.00 -0.59 0.18 -1.23 0.00 0.00 177.57 176.38 3kiy n LEU 13 N -3.31 -4.97 -3.57 4.19 4.77 -1.26 -4.98 117.00 107.87 3kiy n LEU 13 Ca -0.05 -0.49 -0.16 0.00 -0.03 0.00 0.00 56.01 55.28 3kiy n LEU 13 Cb 0.15 -2.65 -0.06 0.00 -2.33 0.00 0.00 43.42 38.53 3kiy n LEU 13 CO 0.12 -0.05 0.42 -0.94 -1.33 0.00 0.00 177.39 175.61 3kiy s SER 14 N -3.24 -0.67 0.04 -1.43 1.04 -1.26 -5.02 113.70 103.16 3kiy s SER 14 Ca 0.31 0.96 -0.09 0.00 0.48 0.00 0.00 55.95 57.61 3kiy s SER 14 Cb -0.04 0.86 -0.02 0.00 0.10 0.00 0.00 66.02 66.92 3kiy s SER 14 CO 0.58 -0.47 0.52 1.21 0.98 0.00 0.00 173.24 176.05 3kiy n GLU 15 N 1.57 -0.12 0.28 4.02 4.07 -1.26 0.20 120.64 129.40 3kiy n GLU 15 Ca -0.17 0.51 0.13 0.00 -0.06 0.00 0.00 57.16 57.57 3kiy n GLU 15 Cb 0.56 -0.75 0.82 0.00 -0.06 0.00 0.00 31.44 32.01 3kiy n GLU 15 CO 0.00 0.00 0.00 -0.22 -0.06 0.00 0.00 177.13 176.85 3kiy h LYS 16 N 0.00 0.00 0.38 5.31 3.64 -2.00 -2.66 116.57 121.24 3kiy h LYS 16 Ca 0.04 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.41 3kiy h LYS 16 Cb 0.11 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.94 3kiy h LYS 16 CO -0.26 0.04 -0.18 0.00 -2.27 0.00 0.00 179.45 176.78 3kiy h ALA 17 N 1.96 -0.51 -0.16 5.00 0.00 0.20 -3.21 119.26 122.54 3kiy h ALA 17 Ca -0.00 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 3kiy h ALA 17 Cb 0.09 0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 3kiy h ALA 17 CO 0.00 -0.67 0.07 1.88 0.00 0.00 0.00 179.25 180.54 3kiy h TYR 18 N -0.74 0.24 -0.77 0.00 0.05 -1.43 -2.90 116.97 111.42 3kiy h TYR 18 Ca -0.05 -0.01 0.32 0.00 0.05 0.00 0.00 58.73 59.04 3kiy h TYR 18 Cb 0.51 -0.07 -0.13 0.00 1.01 0.00 0.00 36.73 38.04 3kiy h TYR 18 CO 0.00 0.28 0.42 0.00 -1.05 0.00 0.00 178.16 177.82 3kiy n ALA 19 N -2.21 0.79 1.67 3.88 0.00 -1.01 0.27 120.51 123.90 3kiy n ALA 19 Ca -0.04 0.77 0.15 0.00 0.00 0.00 0.00 53.44 54.31 3kiy n ALA 19 Cb 0.10 -0.77 0.74 0.00 0.00 0.00 0.00 19.45 19.52 3kiy n ALA 19 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kiy n GLY 20 N -1.21 -0.79 0.32 0.00 0.00 -1.10 -3.83 105.19 98.59 3kiy n GLY 20 Ca 0.29 -0.27 0.20 0.00 0.00 0.00 0.00 46.02 46.25 3kiy n GLY 20 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 3kiy h PHE 21 N 0.67 0.00 0.00 1.61 0.05 0.38 -2.89 116.94 116.76 3kiy h PHE 21 Ca 0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 3kiy h PHE 21 Cb 0.24 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.19 3kiy h PHE 21 CO 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 178.31 178.14 3kiy n ALA 22 N -2.13 0.00 -1.17 2.45 0.00 -1.25 -4.62 120.51 113.79 3kiy n ALA 22 Ca -0.02 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.12 3kiy n ALA 22 Cb 0.12 0.11 0.22 0.00 0.00 0.00 0.00 19.45 19.90 3kiy n ALA 22 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 3kiy s GLU 23 N -0.97 -0.64 0.00 0.00 8.01 -1.18 -4.77 118.70 119.15 3kiy s GLU 23 Ca 0.00 0.06 -0.01 0.00 0.01 0.00 0.00 54.97 55.03 3kiy s GLU 23 Cb 0.00 -1.65 -0.05 0.00 -4.31 0.00 0.00 34.13 28.12 3kiy s GLU 23 CO 0.00 -3.35 1.22 0.41 0.01 0.00 0.00 175.26 173.55 3kiy n GLY 24 N -1.20 1.51 3.21 -1.39 0.00 -1.26 -4.60 105.19 101.45 3kiy n GLY 24 Ca 0.11 -0.23 -0.40 0.00 0.00 0.00 0.00 46.02 45.50 3kiy n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kiy s LYS 25 N 1.75 3.71 -0.11 1.61 1.02 -1.10 -1.11 119.74 125.51 3kiy s LYS 25 Ca 0.13 -3.27 -0.09 0.00 0.02 0.00 0.00 55.97 52.75 3kiy s LYS 25 Cb 0.06 -4.23 -0.05 0.00 -0.52 0.00 0.00 37.83 33.09 3kiy s LYS 25 CO 0.00 -1.25 0.20 0.71 -0.92 0.00 0.00 175.35 174.09 3kiy s TYR 26 N -1.35 3.59 -0.00 3.18 1.51 -0.98 -3.57 117.35 119.72 3kiy s TYR 26 Ca 0.29 0.60 0.04 0.00 -1.01 0.00 0.00 57.07 56.99 3kiy s TYR 26 Cb -0.08 -2.07 -0.01 0.00 -0.11 0.00 0.00 41.96 39.68 3kiy s TYR 26 CO -0.11 0.62 -0.12 -0.08 -1.11 0.00 0.00 175.55 174.75 3kiy s THR 27 N -0.73 0.96 0.17 -0.71 -1.32 -1.26 0.11 115.64 112.86 3kiy s THR 27 Ca 0.16 -0.59 -0.01 0.00 -1.21 0.00 0.00 61.69 60.04 3kiy s THR 27 Cb -0.13 -0.81 -0.04 0.00 -1.51 0.00 0.00 72.50 70.01 3kiy s THR 27 CO 0.05 0.22 0.11 -0.36 -2.21 0.00 0.00 174.62 172.42 3kiy s PHE 28 N -0.38 1.04 -0.26 9.09 0.40 -0.13 -1.91 117.98 125.83 3kiy s PHE 28 Ca 0.04 -1.32 -0.24 0.00 -0.60 0.00 0.00 56.93 54.81 3kiy s PHE 28 Cb -0.05 -0.52 -0.00 0.00 0.51 0.00 0.00 43.02 42.95 3kiy s PHE 28 CO -0.00 -0.60 0.83 -1.58 0.70 0.00 0.00 175.22 174.57 3kiy s TRP 29 N -4.12 3.28 0.24 0.36 0.23 -0.61 -1.31 118.94 117.01 3kiy s TRP 29 Ca 0.33 1.07 0.00 0.00 -2.03 0.00 0.00 56.10 55.48 3kiy s TRP 29 Cb 0.07 -3.11 0.00 0.00 0.03 0.00 0.00 33.47 30.46 3kiy s TRP 29 CO 0.08 -0.45 0.02 1.33 0.96 0.00 0.00 176.95 178.89 3kiy n VAL 30 N 5.34 0.00 -2.20 4.03 0.24 -0.48 -1.21 118.33 124.04 3kiy n VAL 30 Ca 0.05 -1.12 -0.42 0.00 -2.04 0.00 0.00 64.34 60.82 3kiy n VAL 30 Cb 0.48 0.18 -0.03 0.00 -1.47 0.00 0.00 33.84 33.00 3kiy n VAL 30 CO 0.00 0.00 0.00 -2.28 -2.14 0.00 0.00 176.83 172.41 3kiy s HIS 31 N -1.81 3.25 0.34 6.34 2.46 -0.36 -4.06 115.29 121.44 3kiy s HIS 31 Ca 0.01 1.15 0.09 0.00 0.47 0.00 0.00 55.06 56.78 3kiy s HIS 31 Cb -0.00 -3.62 0.81 0.00 -0.13 0.00 0.00 32.58 29.63 3kiy s HIS 31 CO 0.01 -2.01 1.82 -1.00 -2.47 0.00 0.00 174.74 171.09 3kiy h PRO 32 N 5.73 0.68 0.00 2.88 0.13 -1.91 -0.01 132.00 139.50 3kiy h PRO 32 Ca -0.44 -0.04 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 3kiy h PRO 32 Cb 1.21 -0.15 0.00 0.00 0.13 0.00 0.00 31.00 32.19 3kiy h PRO 32 CO 0.79 0.45 -0.19 1.63 -0.23 0.00 0.00 178.00 180.46 3kiy n LYS 33 N -4.64 0.00 -1.31 0.86 4.76 -1.26 -4.92 118.16 111.65 3kiy n LYS 33 Ca 0.21 0.00 -0.37 0.00 -2.87 0.00 0.00 58.31 55.28 3kiy n LYS 33 Cb 0.55 -1.50 0.05 0.00 -1.84 0.00 0.00 35.03 32.29 3kiy n LYS 33 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3kiy n ALA 34 N -1.50 -1.70 -2.65 7.82 0.00 -0.02 -5.00 120.51 117.45 3kiy n ALA 34 Ca 0.06 -0.18 -0.22 0.00 0.00 0.00 0.00 53.44 53.11 3kiy n ALA 34 Cb 0.34 -1.78 -0.05 0.00 0.00 0.00 0.00 19.45 17.96 3kiy n ALA 34 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3kiy s THR 35 N -1.86 3.80 0.50 0.00 2.01 -1.26 -4.97 115.64 113.86 3kiy s THR 35 Ca 0.65 -1.52 0.33 0.00 0.31 0.00 0.00 61.69 61.46 3kiy s THR 35 Cb -0.38 -3.18 0.36 0.00 0.01 0.00 0.00 72.50 69.30 3kiy s THR 35 CO 0.59 -0.28 2.20 0.11 -0.69 0.00 0.00 174.62 176.55 3kiy h LYS 36 N 1.49 0.00 0.00 4.92 1.79 -1.96 -0.08 116.57 122.73 3kiy h LYS 36 Ca -0.46 0.00 -0.13 0.00 -2.18 0.00 0.00 60.65 57.88 3kiy h LYS 36 Cb 1.25 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 31.88 3kiy h LYS 36 CO 0.60 0.04 -0.80 1.15 -1.08 0.00 0.00 179.45 179.37 3kiy h THR 37 N 0.00 0.84 -0.64 -0.16 2.02 -1.98 -3.03 112.91 109.96 3kiy h THR 37 Ca -0.00 -1.90 0.13 0.00 0.77 0.00 0.00 66.41 65.41 3kiy h THR 37 Cb 0.17 1.85 -0.10 0.00 -1.74 0.00 0.00 68.15 68.33 3kiy h THR 37 CO 0.01 0.28 0.04 -0.33 0.37 0.00 0.00 175.52 175.89 3kiy h GLU 38 N -1.00 0.14 -0.03 6.66 5.08 -1.90 -0.19 114.58 123.35 3kiy h GLU 38 Ca -0.19 -0.01 0.02 0.00 -1.00 0.00 0.00 59.36 58.18 3kiy h GLU 38 Cb 1.00 -0.03 -0.05 0.00 0.50 0.00 0.00 28.75 30.17 3kiy h GLU 38 CO -0.12 0.10 -0.47 0.82 -1.00 0.00 0.00 179.01 178.33 3kiy h ILE 39 N 0.15 0.00 0.00 3.13 1.08 -1.16 0.30 117.51 121.01 3kiy h ILE 39 Ca 0.34 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.81 3kiy h ILE 39 Cb 0.55 0.00 0.00 0.00 -3.07 0.00 0.00 36.82 34.30 3kiy h ILE 39 CO -0.52 0.00 0.00 1.17 -0.69 0.00 0.00 178.15 178.11 3kiy n LYS 40 N -5.09 0.00 0.21 2.37 4.81 -0.12 -0.75 118.16 119.59 3kiy n LYS 40 Ca -0.06 0.85 0.10 0.00 -0.87 0.00 0.00 58.31 58.33 3kiy n LYS 40 Cb 0.34 -1.32 0.65 0.00 0.02 0.00 0.00 35.03 34.72 3kiy n LYS 40 CO 0.00 0.00 0.00 -0.91 1.17 0.00 0.00 177.40 177.66 3kiy h ASN 41 N 0.00 0.00 1.01 3.14 -0.26 -1.36 -0.08 115.58 118.03 3kiy h ASN 41 Ca 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 56.30 55.74 3kiy h ASN 41 Cb 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.26 3kiy h ASN 41 CO 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 177.43 176.37 3kiy h ALA 42 N 1.95 1.00 0.00 -0.83 0.00 0.16 -2.32 119.26 119.21 3kiy h ALA 42 Ca 0.05 0.00 -0.46 0.00 0.00 0.00 0.00 54.91 54.50 3kiy h ALA 42 Cb 0.20 0.00 -0.07 0.00 0.00 0.00 0.00 17.79 17.92 3kiy h ALA 42 CO -0.00 0.00 -2.53 0.28 0.00 0.00 0.00 179.25 177.00 3kiy n VAL 43 N -2.35 1.50 -0.27 0.00 0.31 0.07 -4.26 118.33 113.34 3kiy n VAL 43 Ca 0.03 -0.39 -0.07 0.00 -0.01 0.00 0.00 64.34 63.90 3kiy n VAL 43 Cb 0.30 -1.87 -0.03 0.00 -0.91 0.00 0.00 33.84 31.34 3kiy n VAL 43 CO 0.00 0.00 0.00 -0.33 -1.32 0.00 0.00 176.83 175.18 3kiy h GLU 44 N -0.97 -0.14 -2.08 5.55 5.08 -1.12 0.13 114.58 121.02 3kiy h GLU 44 Ca -0.70 0.01 -0.48 0.00 -1.00 0.00 0.00 59.36 57.20 3kiy h GLU 44 Cb 1.61 0.03 -0.15 0.00 0.50 0.00 0.00 28.75 30.75 3kiy h GLU 44 CO -0.42 -0.10 0.53 0.25 -1.00 0.00 0.00 179.01 178.27 3kiy n THR 45 N -5.40 3.48 -0.52 1.13 -2.24 -0.88 -0.86 114.28 109.00 3kiy n THR 45 Ca 0.03 -2.87 0.00 0.00 -2.27 0.00 0.00 64.05 58.94 3kiy n THR 45 Cb 0.35 -1.73 0.00 0.00 -2.10 0.00 0.00 70.33 66.85 3kiy n THR 45 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3kiy n ALA 46 N 1.28 0.00 -1.83 6.98 0.00 0.27 -4.87 120.51 122.34 3kiy n ALA 46 Ca 0.50 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.94 3kiy n ALA 46 Cb 0.58 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.03 3kiy n ALA 46 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3kiy n PHE 47 N 0.00 0.00 -3.72 0.00 3.01 -0.16 -5.04 117.46 111.54 3kiy n PHE 47 Ca 0.00 0.00 -0.20 0.00 1.01 0.00 0.00 57.45 58.26 3kiy n PHE 47 Cb 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 39.48 39.45 3kiy n PHE 47 CO 0.00 0.00 0.00 1.17 1.01 0.00 0.00 176.76 178.94 3kiy n LYS 48 N 0.00 -0.67 -3.98 -1.08 4.81 -0.04 -4.92 118.16 112.28 3kiy n LYS 48 Ca 0.00 -0.11 -0.08 0.00 -0.87 0.00 0.00 58.31 57.25 3kiy n LYS 48 Cb 0.65 -0.76 -0.09 0.00 0.02 0.00 0.00 35.03 34.86 3kiy n LYS 48 CO 0.00 0.00 0.00 0.14 1.17 0.00 0.00 177.40 178.71 3kiy s VAL 49 N -3.86 0.18 -0.01 3.15 -7.23 -1.15 -5.04 120.40 106.44 3kiy s VAL 49 Ca 0.18 -1.49 -0.13 0.00 -1.81 0.00 0.00 61.98 58.73 3kiy s VAL 49 Cb -0.10 -1.40 -0.05 0.00 0.56 0.00 0.00 36.38 35.38 3kiy s VAL 49 CO 0.46 -0.82 0.37 -0.75 -0.31 0.00 0.00 175.10 174.05 3kiy s LYS 50 N -3.81 3.84 -0.20 4.82 2.20 -1.26 -4.13 119.74 121.20 3kiy s LYS 50 Ca 0.05 0.32 -0.07 0.00 -0.36 0.00 0.00 55.97 55.92 3kiy s LYS 50 Cb 0.06 -3.20 -0.03 0.00 -1.51 0.00 0.00 37.83 33.15 3kiy s LYS 50 CO -0.10 0.69 0.05 0.08 -0.36 0.00 0.00 175.35 175.71 3kiy s VAL 51 N -1.10 4.44 -0.15 4.02 1.01 -1.26 -0.33 120.40 127.03 3kiy s VAL 51 Ca 0.23 -0.15 -0.17 0.00 0.00 0.00 0.00 61.98 61.89 3kiy s VAL 51 Cb -0.16 -3.02 -0.15 0.00 0.00 0.00 0.00 36.38 33.06 3kiy s VAL 51 CO 0.13 0.42 0.30 0.58 0.00 0.00 0.00 175.10 176.53 3kiy h VAL 52 N 5.17 0.87 -3.73 2.92 2.07 0.45 -3.46 116.25 120.55 3kiy h VAL 52 Ca -0.36 -1.78 -0.30 0.00 0.82 0.00 0.00 66.70 65.09 3kiy h VAL 52 Cb 1.18 1.77 -0.17 0.00 -1.52 0.00 0.00 31.29 32.55 3kiy h VAL 52 CO 0.64 0.30 -0.72 -0.75 0.02 0.00 0.00 177.57 177.05 3kiy s LYS 53 N -2.10 0.84 -0.02 1.57 2.20 -1.15 -4.98 119.74 116.10 3kiy s LYS 53 Ca -0.16 -1.20 -0.01 0.00 -0.36 0.00 0.00 55.97 54.24 3kiy s LYS 53 Cb 0.01 -0.45 0.02 0.00 -1.51 0.00 0.00 37.83 35.89 3kiy s LYS 53 CO 0.43 0.06 0.03 0.08 -0.36 0.00 0.00 175.35 175.59 3kiy s VAL 54 N -2.72 -0.03 -0.02 4.02 1.01 -1.26 0.93 120.40 122.34 3kiy s VAL 54 Ca 0.07 0.09 0.06 0.00 0.00 0.00 0.00 61.98 62.21 3kiy s VAL 54 Cb -0.01 -0.07 -0.02 0.00 0.00 0.00 0.00 36.38 36.29 3kiy s VAL 54 CO -0.01 0.04 -0.21 0.20 0.00 0.00 0.00 175.10 175.12 3kiy s ASN 55 N 0.49 2.52 0.20 3.32 0.02 0.13 -4.99 114.94 116.63 3kiy s ASN 55 Ca -0.04 -0.39 0.06 0.00 -1.02 0.00 0.00 52.86 51.47 3kiy s ASN 55 Cb -0.06 -0.31 -0.05 0.00 0.02 0.00 0.00 41.25 40.85 3kiy s ASN 55 CO -0.02 0.26 -0.10 0.42 0.02 0.00 0.00 177.10 177.69 3kiy s THR 56 N -0.47 1.44 -0.25 1.60 -4.23 -1.26 -1.10 115.64 111.38 3kiy s THR 56 Ca 0.07 -2.13 -0.28 0.00 -1.18 0.00 0.00 61.69 58.18 3kiy s THR 56 Cb -0.09 -2.10 0.16 0.00 1.34 0.00 0.00 72.50 71.82 3kiy s THR 56 CO -0.01 -0.55 1.21 -1.48 -0.54 0.00 0.00 174.62 173.25 3kiy s LEU 57 N -3.29 -0.20 0.54 4.79 -0.00 -0.89 -5.01 118.68 114.62 3kiy s LEU 57 Ca 0.23 0.28 -0.06 0.00 -0.00 0.00 0.00 54.13 54.58 3kiy s LEU 57 Cb 0.02 1.45 -0.02 0.00 -0.00 0.00 0.00 46.19 47.64 3kiy s LEU 57 CO 0.06 -0.15 0.86 -1.00 -0.00 0.00 0.00 176.35 176.12 3kiy s HIS 58 N -0.70 3.45 -0.49 3.48 3.76 -1.26 -1.32 115.29 122.21 3kiy s HIS 58 Ca 0.04 0.80 0.07 0.00 -0.15 0.00 0.00 55.06 55.82 3kiy s HIS 58 Cb -0.02 -2.52 0.23 0.00 1.11 0.00 0.00 32.58 31.38 3kiy s HIS 58 CO -0.06 -0.54 0.56 0.28 -0.85 0.00 0.00 174.74 174.13 3kiy n VAL 59 N -2.45 0.34 -1.40 -0.90 0.31 0.30 -4.87 118.33 109.66 3kiy n VAL 59 Ca 0.03 -4.37 -0.58 0.00 -0.01 0.00 0.00 64.34 59.41 3kiy n VAL 59 Cb 0.56 -1.98 -0.10 0.00 -0.91 0.00 0.00 33.84 31.41 3kiy n VAL 59 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 3kiy n ARG 60 N 1.47 0.00 -1.00 5.55 0.63 -1.26 -2.62 116.66 119.44 3kiy n ARG 60 Ca 0.25 0.00 -0.33 0.00 -0.92 0.00 0.00 57.85 56.85 3kiy n ARG 60 Cb 0.47 -1.34 0.14 0.00 0.45 0.00 0.00 32.46 32.18 3kiy n ARG 60 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 3kiy s GLY 61 N 3.62 2.01 0.40 5.14 0.00 -1.25 -4.89 107.32 112.35 3kiy s GLY 61 Ca 0.98 0.75 -0.11 0.00 0.00 0.00 0.00 44.72 46.35 3kiy s GLY 61 CO 0.68 1.17 0.77 0.54 0.00 0.00 0.00 173.10 176.26 3kiy s LYS 62 N -4.31 3.79 0.28 2.90 1.02 -1.26 -4.70 119.74 117.45 3kiy s LYS 62 Ca 0.71 0.48 -0.12 0.00 0.02 0.00 0.00 55.97 57.05 3kiy s LYS 62 Cb -0.26 -2.39 -0.08 0.00 -0.52 0.00 0.00 37.83 34.57 3kiy s LYS 62 CO 0.53 -0.03 0.64 0.15 -0.92 0.00 0.00 175.35 175.72 3kiy s LYS 63 N -3.82 3.90 -0.24 1.68 1.02 -1.26 -0.77 119.74 120.24 3kiy s LYS 63 Ca 0.51 0.47 -0.10 0.00 0.02 0.00 0.00 55.97 56.87 3kiy s LYS 63 Cb -0.10 -2.54 0.09 0.00 -0.52 0.00 0.00 37.83 34.76 3kiy s LYS 63 CO 0.31 0.24 0.54 0.15 -0.92 0.00 0.00 175.35 175.67 3kiy s LYS 64 N -2.90 0.49 -0.16 1.68 1.02 0.14 -4.91 119.74 115.10 3kiy s LYS 64 Ca 0.51 1.15 -0.11 0.00 0.02 0.00 0.00 55.97 57.53 3kiy s LYS 64 Cb -0.11 0.37 -0.05 0.00 -0.52 0.00 0.00 37.83 37.53 3kiy s LYS 64 CO 0.19 -0.20 0.21 0.50 -0.92 0.00 0.00 175.35 175.14 3kiy s ARG 65 N 2.23 4.08 -0.64 1.68 3.52 -1.26 -2.47 118.95 126.09 3kiy s ARG 65 Ca -0.06 -0.04 0.06 0.00 -0.13 0.00 0.00 55.73 55.55 3kiy s ARG 65 Cb -0.10 -3.37 0.23 0.00 -1.56 0.00 0.00 34.95 30.15 3kiy s ARG 65 CO -0.16 0.38 0.67 -0.11 -0.81 0.00 0.00 175.30 175.27 3kiy n LEU 66 N 3.18 3.31 0.00 -0.88 0.00 -0.74 -5.00 117.00 116.87 3kiy n LEU 66 Ca -0.15 -5.33 0.00 0.00 0.00 0.00 0.00 56.01 50.53 3kiy n LEU 66 Cb 0.52 -0.59 0.00 0.00 0.00 0.00 0.00 43.42 43.35 3kiy n LEU 66 CO 0.37 1.98 0.00 0.61 0.00 0.00 0.00 177.39 180.36 3kiy n GLY 67 N 1.18 0.94 0.05 -3.96 0.00 -1.26 -4.17 105.19 97.96 3kiy n GLY 67 Ca 0.27 -1.64 0.13 0.00 0.00 0.00 0.00 46.02 44.78 3kiy n GLY 67 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3kiy n ARG 68 N 0.00 0.15 -3.23 1.61 -4.01 -1.26 -4.73 116.66 105.19 3kiy n ARG 68 Ca 0.00 0.09 -0.41 0.00 -1.04 0.00 0.00 57.85 56.49 3kiy n ARG 68 Cb 0.00 -1.64 -0.08 0.00 -3.04 0.00 0.00 32.46 27.71 3kiy n ARG 68 CO 0.00 0.00 0.00 0.71 -3.04 0.00 0.00 177.63 175.30 3kiy s TYR 69 N -3.07 3.20 -0.07 2.89 1.51 -1.26 -5.06 117.35 115.49 3kiy s TYR 69 Ca 0.11 0.33 -0.05 0.00 -1.01 0.00 0.00 57.07 56.45 3kiy s TYR 69 Cb 0.15 -2.88 -0.04 0.00 -0.11 0.00 0.00 41.96 39.08 3kiy s TYR 69 CO 0.62 -0.47 0.14 -1.17 -1.11 0.00 0.00 175.55 173.56 3kiy s LEU 70 N 2.40 4.28 0.37 -1.29 0.20 -1.26 -1.79 118.68 121.59 3kiy s LEU 70 Ca 0.20 0.38 -0.13 0.00 0.69 0.00 0.00 54.13 55.26 3kiy s LEU 70 Cb -0.15 -2.25 0.04 0.00 -0.43 0.00 0.00 46.19 43.40 3kiy s LEU 70 CO 0.12 0.35 0.72 -0.83 -0.29 0.00 0.00 176.35 176.41 3kiy s GLY 71 N -1.38 0.60 0.28 7.98 0.00 -1.03 -4.98 107.32 108.78 3kiy s GLY 71 Ca 0.20 -0.90 0.12 0.00 0.00 0.00 0.00 44.72 44.14 3kiy s GLY 71 CO 0.10 -0.45 -0.20 0.54 0.00 0.00 0.00 173.10 173.08 3kiy s LYS 72 N -2.56 1.68 0.54 2.90 3.01 -1.26 0.26 119.74 124.31 3kiy s LYS 72 Ca 0.19 -1.77 -0.01 0.00 -1.01 0.00 0.00 55.97 53.37 3kiy s LYS 72 Cb -0.04 -1.77 0.02 0.00 -1.01 0.00 0.00 37.83 35.03 3kiy s LYS 72 CO 0.13 0.33 0.78 1.03 0.51 0.00 0.00 175.35 178.14 3kiy s ARG 73 N -3.50 2.70 0.43 1.68 0.52 0.05 -4.88 118.95 115.95 3kiy s ARG 73 Ca 0.30 -0.55 -0.23 0.00 -0.52 0.00 0.00 55.73 54.73 3kiy s ARG 73 Cb -0.05 -2.45 -0.09 0.00 0.52 0.00 0.00 34.95 32.88 3kiy s ARG 73 CO 0.15 -0.63 1.06 -1.25 0.02 0.00 0.00 175.30 174.65 3kiy s PRO 74 N -4.78 4.00 0.18 3.54 0.04 -1.26 -4.49 135.00 132.23 3kiy s PRO 74 Ca 0.54 1.51 -0.30 0.00 0.04 0.00 0.00 61.00 62.79 3kiy s PRO 74 Cb -0.10 -2.40 -0.08 0.00 0.04 0.00 0.00 34.50 31.97 3kiy s PRO 74 CO 0.40 -0.29 1.03 -0.51 0.04 0.00 0.00 177.00 177.67 3kiy s ASP 75 N -1.65 7.41 0.40 6.66 1.11 -1.26 -3.89 116.67 125.45 3kiy s ASP 75 Ca 0.61 2.00 0.04 0.00 0.18 0.00 0.00 52.55 55.38 3kiy s ASP 75 Cb -0.21 -2.60 -0.05 0.00 1.07 0.00 0.00 42.92 41.12 3kiy s ASP 75 CO 0.26 -0.09 0.05 -0.13 1.18 0.00 0.00 175.17 176.45 3kiy s ARG 76 N -0.56 1.89 0.00 8.23 3.00 -1.08 -4.86 118.95 125.58 3kiy s ARG 76 Ca 0.46 -2.11 0.03 0.00 0.00 0.00 0.00 55.73 54.11 3kiy s ARG 76 Cb -0.27 -1.15 -0.01 0.00 0.00 0.00 0.00 34.95 33.52 3kiy s ARG 76 CO 0.34 -0.24 -0.09 0.21 0.00 0.00 0.00 175.30 175.51 3kiy s LYS 77 N -3.81 0.72 0.07 3.54 2.20 -1.26 0.11 119.74 121.31 3kiy s LYS 77 Ca 0.28 -0.40 0.05 0.00 -0.36 0.00 0.00 55.97 55.53 3kiy s LYS 77 Cb 0.06 -0.68 -0.03 0.00 -1.51 0.00 0.00 37.83 35.67 3kiy s LYS 77 CO 0.13 0.18 -0.13 -1.59 -0.36 0.00 0.00 175.35 173.59 3kiy s LYS 78 N -0.43 0.77 -0.03 4.03 -2.85 -0.43 -1.38 119.74 119.41 3kiy s LYS 78 Ca 0.02 -0.93 0.01 0.00 -1.00 0.00 0.00 55.97 54.07 3kiy s LYS 78 Cb -0.04 -0.72 0.02 0.00 -2.06 0.00 0.00 37.83 35.03 3kiy s LYS 78 CO -0.00 0.15 -0.01 0.00 0.10 0.00 0.00 175.35 175.60 3kiy s ALA 79 N -1.35 0.33 -0.21 0.59 0.00 -0.43 -2.09 121.76 118.61 3kiy s ALA 79 Ca -0.03 0.11 -0.10 0.00 0.00 0.00 0.00 51.96 51.94 3kiy s ALA 79 Cb -0.10 -0.29 -0.05 0.00 0.00 0.00 0.00 23.12 22.69 3kiy s ALA 79 CO 0.02 -0.04 0.13 -1.50 0.00 0.00 0.00 175.76 174.36 3kiy s ILE 80 N 0.84 5.31 0.00 0.00 -1.16 -0.26 -0.96 121.20 124.98 3kiy s ILE 80 Ca -0.09 0.16 0.02 0.00 -0.51 0.00 0.00 60.65 60.23 3kiy s ILE 80 Cb -0.12 -3.43 -0.04 0.00 0.61 0.00 0.00 42.46 39.48 3kiy s ILE 80 CO -0.01 0.43 -0.00 0.68 -2.81 0.00 0.00 174.94 173.22 3kiy s VAL 81 N 0.49 4.11 -0.37 4.00 -7.23 0.29 -0.69 120.40 121.01 3kiy s VAL 81 Ca 0.07 -0.63 -0.08 0.00 -1.81 0.00 0.00 61.98 59.53 3kiy s VAL 81 Cb -0.12 -2.83 0.05 0.00 0.56 0.00 0.00 36.38 34.04 3kiy s VAL 81 CO -0.01 0.37 0.16 -1.58 -0.31 0.00 0.00 175.10 173.73 3kiy s GLN 82 N -1.58 2.63 0.20 4.82 2.00 0.27 -2.33 119.66 125.67 3kiy s GLN 82 Ca 0.20 -1.25 -0.26 0.00 -2.00 0.00 0.00 55.36 52.05 3kiy s GLN 82 Cb -0.11 -3.59 -0.08 0.00 0.80 0.00 0.00 33.01 30.02 3kiy s GLN 82 CO 0.10 -0.75 0.82 0.14 -0.50 0.00 0.00 175.29 175.10 3kiy s VAL 83 N 1.43 4.31 0.34 1.34 -7.23 -0.27 0.31 120.40 120.63 3kiy s VAL 83 Ca 0.00 1.75 -0.24 0.00 -1.81 0.00 0.00 61.98 61.69 3kiy s VAL 83 Cb -0.20 -4.14 -0.15 0.00 0.56 0.00 0.00 36.38 32.45 3kiy s VAL 83 CO 0.03 0.45 0.49 0.00 -0.31 0.00 0.00 175.10 175.76 3kiy n ALA 84 N 1.38 -2.04 -1.53 1.32 0.00 0.56 -4.49 120.51 115.71 3kiy n ALA 84 Ca -0.04 0.25 -0.53 0.00 0.00 0.00 0.00 53.44 53.13 3kiy n ALA 84 Cb 0.49 -1.69 -0.06 0.00 0.00 0.00 0.00 19.45 18.19 3kiy n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3kiy n PRO 85 N 0.89 0.62 0.00 0.00 -0.04 -1.26 -2.11 135.00 133.09 3kiy n PRO 85 Ca 0.13 0.22 0.00 0.00 -0.04 0.00 0.00 63.50 63.81 3kiy n PRO 85 Cb 0.35 -1.68 0.00 0.00 -0.04 0.00 0.00 33.50 32.13 3kiy n PRO 85 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kiy n GLY 86 N 1.94 2.43 3.24 0.55 0.00 -1.26 -5.01 105.19 107.07 3kiy n GLY 86 Ca 0.18 -0.49 -0.34 0.00 0.00 0.00 0.00 46.02 45.36 3kiy n GLY 86 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3kiy n GLN 87 N 0.00 -0.55 -3.51 1.61 6.02 -0.90 -5.02 117.38 115.03 3kiy n GLN 87 Ca 0.00 -0.14 -0.10 0.00 -0.01 0.00 0.00 57.00 56.76 3kiy n GLN 87 Cb 0.00 -1.52 -0.03 0.00 1.02 0.00 0.00 30.24 29.71 3kiy n GLN 87 CO 0.00 0.00 0.00 -1.59 -1.01 0.00 0.00 177.06 174.46 3kiy s LYS 88 N -3.03 0.83 -0.71 -1.09 -2.85 -1.26 -4.83 119.74 106.80 3kiy s LYS 88 Ca 0.50 -0.21 -0.08 0.00 -1.00 0.00 0.00 55.97 55.18 3kiy s LYS 88 Cb -0.14 0.39 0.18 0.00 -2.06 0.00 0.00 37.83 36.20 3kiy s LYS 88 CO 0.70 -0.35 0.57 0.42 0.10 0.00 0.00 175.35 176.80 3kiy s ILE 89 N -2.75 4.52 0.41 3.79 1.01 -1.26 -4.91 121.20 122.00 3kiy s ILE 89 Ca 0.03 -2.73 0.25 0.00 0.00 0.00 0.00 60.65 58.21 3kiy s ILE 89 Cb -0.01 -3.87 0.43 0.00 0.01 0.00 0.00 42.46 39.03 3kiy s ILE 89 CO -0.07 -0.94 1.63 -0.33 0.00 0.00 0.00 174.94 175.24 3kiy h GLU 90 N 7.38 0.12 -0.97 2.79 4.39 -1.99 0.41 114.58 126.71 3kiy h GLU 90 Ca 0.03 -0.01 0.26 0.00 0.34 0.00 0.00 59.36 59.98 3kiy h GLU 90 Cb 0.99 -0.03 -0.06 0.00 -0.10 0.00 0.00 28.75 29.55 3kiy h GLU 90 CO 0.74 0.08 0.66 0.00 -1.16 0.00 0.00 179.01 179.33 3kiy h ALA 91 N 1.71 2.54 -0.49 3.43 0.00 -1.99 -0.95 119.26 123.51 3kiy h ALA 91 Ca 0.80 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.71 3kiy h ALA 91 Cb 2.32 0.03 0.00 0.00 0.00 0.00 0.00 17.79 20.14 3kiy h ALA 91 CO -0.50 -0.86 0.00 1.28 0.00 0.00 0.00 179.25 179.17 3kiy n LEU 92 N -4.42 4.69 0.13 0.00 4.77 0.14 -4.43 117.00 117.88 3kiy n LEU 92 Ca 0.21 -2.72 0.12 0.00 -0.03 0.00 0.00 56.01 53.59 3kiy n LEU 92 Cb 0.90 -0.57 0.14 0.00 -2.33 0.00 0.00 43.42 41.55 3kiy n LEU 92 CO 0.33 0.71 0.42 -0.33 -1.33 0.00 0.00 177.39 177.20 3kiy h GLU 93 N 3.26 0.00 0.00 3.23 4.39 -1.23 -3.51 114.58 120.71 3kiy h GLU 93 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 3kiy h GLU 93 Cb 1.56 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.21 3kiy h GLU 93 CO 0.29 0.00 0.00 0.41 -1.16 0.00 0.00 179.01 178.55