#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kkl s ALA 2 N 0.00 3.50 0.06 -5.12 0.00 -1.15 -5.01 121.76 114.03 1kkl s ALA 2 Ca 0.00 -0.13 -0.01 0.00 0.00 0.00 0.00 51.96 51.82 1kkl s ALA 2 Cb 0.00 -2.65 -0.04 0.00 0.00 0.00 0.00 23.12 20.43 1kkl s ALA 2 CO 0.00 0.09 -0.01 -1.14 0.00 0.00 0.00 175.76 174.70 1kkl s GLN 3 N 0.24 0.65 -0.14 0.00 0.74 -1.26 -1.26 119.66 118.63 1kkl s GLN 3 Ca 0.27 -1.22 -0.24 0.00 0.05 0.00 0.00 55.36 54.22 1kkl s GLN 3 Cb -0.16 0.22 0.06 0.00 1.10 0.00 0.00 33.01 34.23 1kkl s GLN 3 CO 0.13 -0.13 0.60 0.15 -0.55 0.00 0.00 175.29 175.48 1kkl s LYS 4 N -3.93 0.84 0.17 1.67 1.02 -0.06 -4.99 119.74 114.46 1kkl s LYS 4 Ca 0.08 0.51 0.11 0.00 0.02 0.00 0.00 55.97 56.69 1kkl s LYS 4 Cb 0.08 0.40 -0.04 0.00 -0.52 0.00 0.00 37.83 37.74 1kkl s LYS 4 CO -0.09 -0.19 -0.25 0.99 -0.92 0.00 0.00 175.35 174.89 1kkl s THR 5 N -0.44 2.32 0.22 2.17 2.01 -1.26 -0.56 115.64 120.10 1kkl s THR 5 Ca -0.06 -1.94 -0.02 0.00 0.31 0.00 0.00 61.69 59.97 1kkl s THR 5 Cb -0.03 -2.08 -0.03 0.00 0.01 0.00 0.00 72.50 70.37 1kkl s THR 5 CO 0.05 -0.05 0.20 -0.36 -0.69 0.00 0.00 174.62 173.77 1kkl s PHE 6 N -1.48 1.06 -0.13 4.92 0.08 -0.44 -4.99 117.98 117.01 1kkl s PHE 6 Ca 0.19 -1.29 -0.01 0.00 0.12 0.00 0.00 56.93 55.93 1kkl s PHE 6 Cb -0.09 -0.44 0.04 0.00 -0.57 0.00 0.00 43.02 41.96 1kkl s PHE 6 CO 0.09 -0.72 -0.02 0.21 -0.10 0.00 0.00 175.22 174.67 1kkl s LYS 7 N -4.07 1.03 0.21 0.44 2.36 -1.26 -2.13 119.74 116.33 1kkl s LYS 7 Ca 0.36 -0.22 -0.30 0.00 -2.55 0.00 0.00 55.97 53.26 1kkl s LYS 7 Cb 0.05 -1.57 -0.09 0.00 -1.05 0.00 0.00 37.83 35.18 1kkl s LYS 7 CO 0.13 -0.38 1.26 0.14 1.55 0.00 0.00 175.35 178.04 1kkl s VAL 8 N 1.81 3.30 -0.51 4.02 -7.23 -0.34 -0.29 120.40 121.15 1kkl s VAL 8 Ca 0.03 1.11 0.13 0.00 -1.81 0.00 0.00 61.98 61.45 1kkl s VAL 8 Cb -0.14 -3.71 -0.16 0.00 0.56 0.00 0.00 36.38 32.93 1kkl s VAL 8 CO -0.07 0.19 0.52 0.35 -0.31 0.00 0.00 175.10 175.77 1kkl n THR 9 N 2.28 0.00 -1.48 5.32 -2.24 -0.21 -0.89 114.28 117.07 1kkl n THR 9 Ca 0.04 -0.21 -0.44 0.00 -2.27 0.00 0.00 64.05 61.17 1kkl n THR 9 Cb 0.43 0.85 -0.09 0.00 -2.10 0.00 0.00 70.33 69.43 1kkl n THR 9 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1kkl n ALA 10 N -1.44 0.69 0.30 6.98 0.00 -1.02 -4.75 120.51 121.28 1kkl n ALA 10 Ca 0.02 -0.37 0.16 0.00 0.00 0.00 0.00 53.44 53.25 1kkl n ALA 10 Cb 0.23 -2.62 0.93 0.00 0.00 0.00 0.00 19.45 17.99 1kkl n ALA 10 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1kkl h ASP 11 N 14.18 0.00 0.55 0.00 3.58 -1.92 0.38 116.42 133.19 1kkl h ASP 11 Ca -0.18 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.27 1kkl h ASP 11 Cb 1.31 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.36 1kkl h ASP 11 CO 1.18 0.03 -0.80 -1.20 -2.88 0.00 0.00 179.24 175.57 1kkl n SER 12 N -3.62 0.63 -0.07 2.28 7.64 -1.26 -4.73 113.62 114.49 1kkl n SER 12 Ca -0.03 -0.15 0.00 0.00 1.01 0.00 0.00 58.87 59.70 1kkl n SER 12 Cb 0.12 0.50 -0.00 0.00 -1.01 0.00 0.00 64.21 63.83 1kkl n SER 12 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1kkl n GLY 13 N 1.39 -2.10 2.99 0.23 0.00 0.13 -4.38 105.19 103.45 1kkl n GLY 13 Ca 0.03 -1.44 -0.43 0.00 0.00 0.00 0.00 46.02 44.19 1kkl n GLY 13 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1kkl n ILE 14 N -0.47 4.50 -1.03 -0.61 5.41 0.50 -4.87 119.36 122.79 1kkl n ILE 14 Ca 0.00 -4.72 0.00 0.00 1.00 0.00 0.00 62.75 59.03 1kkl n ILE 14 Cb 0.01 -2.34 0.00 0.00 -0.71 0.00 0.00 39.64 36.61 1kkl n ILE 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1kkl n HIS 15 N 3.69 -2.49 0.00 1.39 1.44 -1.26 -4.56 115.22 113.42 1kkl n HIS 15 Ca 0.37 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 56.08 1kkl n HIS 15 Cb 0.37 0.00 0.00 0.00 0.12 0.00 0.00 29.99 30.48 1kkl n HIS 15 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1kkl n ALA 16 N -3.00 0.00 -0.19 1.59 0.00 -1.26 -1.24 120.51 116.41 1kkl n ALA 16 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.36 1kkl n ALA 16 Cb 0.00 0.31 -0.07 0.00 0.00 0.00 0.00 19.45 19.69 1kkl n ALA 16 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 177.50 177.57 1kkl h ARG 17 N 0.00 -0.12 -0.61 0.00 -0.00 -1.99 0.87 114.38 112.53 1kkl h ARG 17 Ca 0.00 0.01 0.16 0.00 -0.00 0.00 0.00 59.98 60.15 1kkl h ARG 17 Cb 0.00 0.03 -0.03 0.00 -0.00 0.00 0.00 29.97 29.97 1kkl h ARG 17 CO 0.00 -0.08 0.43 -1.00 -0.00 0.00 0.00 179.97 179.32 1kkl h PRO 18 N -0.13 0.08 -0.16 0.08 0.13 -1.89 -0.11 132.00 130.01 1kkl h PRO 18 Ca 0.08 -0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.16 1kkl h PRO 18 Cb 0.33 -0.02 -0.00 0.00 0.13 0.00 0.00 31.00 31.44 1kkl h PRO 18 CO -0.52 0.05 -0.07 0.00 -0.23 0.00 0.00 178.00 177.23 1kkl h ALA 19 N 1.70 0.22 0.06 -0.56 0.00 0.46 -2.85 119.26 118.29 1kkl h ALA 19 Ca 0.29 -0.27 0.03 0.00 0.00 0.00 0.00 54.91 54.96 1kkl h ALA 19 Cb 1.04 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.73 1kkl h ALA 19 CO -0.03 0.02 -0.38 1.15 0.00 0.00 0.00 179.25 180.02 1kkl h THR 20 N 0.00 0.22 -0.79 0.00 2.02 0.96 -1.32 112.91 113.99 1kkl h THR 20 Ca 0.04 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.26 1kkl h THR 20 Cb 0.54 0.22 -0.05 0.00 -1.74 0.00 0.00 68.15 67.12 1kkl h THR 20 CO 0.02 0.00 0.52 1.62 0.37 0.00 0.00 175.52 178.05 1kkl h VAL 21 N -0.57 1.09 -0.18 3.16 3.04 -1.50 0.23 116.25 121.52 1kkl h VAL 21 Ca 0.04 -0.32 0.00 0.00 -1.01 0.00 0.00 66.70 65.41 1kkl h VAL 21 Cb 0.63 0.08 -0.01 0.00 -2.01 0.00 0.00 31.29 29.98 1kkl h VAL 21 CO -0.26 0.17 0.11 -0.07 -1.01 0.00 0.00 177.57 176.51 1kkl h LEU 22 N 0.93 0.19 -0.41 3.16 -0.00 -1.16 -1.93 115.31 116.09 1kkl h LEU 22 Ca 0.33 -0.00 -0.17 0.00 -0.00 0.00 0.00 57.88 58.03 1kkl h LEU 22 Cb 0.12 -0.04 -0.02 0.00 -0.00 0.00 0.00 40.66 40.72 1kkl h LEU 22 CO -0.10 0.14 -0.79 -0.37 -0.00 0.00 0.00 178.44 177.31 1kkl h VAL 23 N 0.23 1.51 0.00 1.22 -1.51 -0.53 -1.75 116.25 115.42 1kkl h VAL 23 Ca 0.07 -2.54 -0.04 0.00 -1.23 0.00 0.00 66.70 62.95 1kkl h VAL 23 Cb -0.02 2.39 -0.01 0.00 -2.13 0.00 0.00 31.29 31.52 1kkl h VAL 23 CO -0.02 0.74 -0.21 1.56 -1.23 0.00 0.00 177.57 178.40 1kkl h GLN 24 N 0.07 0.00 0.13 5.19 4.20 -0.40 0.19 115.11 124.49 1kkl h GLN 24 Ca -0.02 0.00 -0.18 0.00 0.06 0.00 0.00 58.65 58.51 1kkl h GLN 24 Cb 1.39 0.00 0.02 0.00 0.30 0.00 0.00 27.48 29.19 1kkl h GLN 24 CO 0.11 0.21 -0.80 1.15 -0.67 0.00 0.00 178.83 178.84 1kkl h THR 25 N 0.00 1.51 0.00 -0.54 2.02 -1.20 -3.27 112.91 111.43 1kkl h THR 25 Ca -0.00 -2.52 -0.02 0.00 0.77 0.00 0.00 66.41 64.64 1kkl h THR 25 Cb 0.43 3.19 -0.00 0.00 -1.74 0.00 0.00 68.15 70.03 1kkl h THR 25 CO 0.03 0.71 -0.09 0.00 0.37 0.00 0.00 175.52 176.53 1kkl h ALA 26 N 0.07 1.81 0.00 6.16 0.00 -0.99 -2.71 119.26 123.60 1kkl h ALA 26 Ca -0.14 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.68 1kkl h ALA 26 Cb 1.61 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.39 1kkl h ALA 26 CO 0.14 0.12 0.00 0.43 0.00 0.00 0.00 179.25 179.94 1kkl n SER 27 N -4.37 0.00 -0.34 0.00 7.64 0.63 -3.28 113.62 113.90 1kkl n SER 27 Ca -0.03 0.50 0.09 0.00 1.01 0.00 0.00 58.87 60.44 1kkl n SER 27 Cb 0.17 -0.50 0.39 0.00 -1.01 0.00 0.00 64.21 63.26 1kkl n SER 27 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1kkl n LYS 28 N -1.50 1.44 -4.28 1.43 5.02 -1.02 -4.85 118.16 114.39 1kkl n LYS 28 Ca 0.04 -0.67 -0.23 0.00 -2.02 0.00 0.00 58.31 55.43 1kkl n LYS 28 Cb 0.20 -1.32 -0.12 0.00 -0.02 0.00 0.00 35.03 33.77 1kkl n LYS 28 CO 0.00 0.00 0.00 0.71 -0.52 0.00 0.00 177.40 177.59 1kkl s TYR 29 N -1.85 1.74 -0.23 2.13 1.51 -1.21 -5.02 117.35 114.43 1kkl s TYR 29 Ca 0.28 -0.43 0.17 0.00 -1.01 0.00 0.00 57.07 56.08 1kkl s TYR 29 Cb 0.14 -0.94 0.15 0.00 -0.11 0.00 0.00 41.96 41.20 1kkl s TYR 29 CO 0.22 0.21 1.49 -0.44 -1.11 0.00 0.00 175.55 175.92 1kkl h ASP 30 N 3.97 0.00 -3.49 2.29 3.32 -1.89 -3.46 116.42 117.17 1kkl h ASP 30 Ca -0.45 0.00 -0.57 0.00 0.02 0.00 0.00 57.03 56.03 1kkl h ASP 30 Cb 1.18 0.00 0.17 0.00 0.22 0.00 0.00 39.33 40.90 1kkl h ASP 30 CO 0.41 0.36 0.02 0.00 -1.72 0.00 0.00 179.24 178.31 1kkl n ALA 31 N -2.19 -0.14 -2.62 3.45 0.00 -1.26 -4.90 120.51 112.85 1kkl n ALA 31 Ca 0.03 -0.03 -0.41 0.00 0.00 0.00 0.00 53.44 53.02 1kkl n ALA 31 Cb 0.68 -2.05 -0.06 0.00 0.00 0.00 0.00 19.45 18.02 1kkl n ALA 31 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1kkl s ASP 32 N -1.29 6.63 -0.22 0.00 1.11 -0.91 -4.84 116.67 117.15 1kkl s ASP 32 Ca 0.75 0.68 -0.08 0.00 0.18 0.00 0.00 52.55 54.09 1kkl s ASP 32 Cb -0.41 -2.37 -0.04 0.00 1.07 0.00 0.00 42.92 41.17 1kkl s ASP 32 CO 0.48 -0.50 0.07 -0.69 1.18 0.00 0.00 175.17 175.72 1kkl s VAL 33 N 2.73 4.63 0.15 -1.27 1.01 -1.26 -1.37 120.40 125.03 1kkl s VAL 33 Ca 0.29 -0.08 0.10 0.00 0.00 0.00 0.00 61.98 62.30 1kkl s VAL 33 Cb -0.15 -3.13 -0.04 0.00 0.00 0.00 0.00 36.38 33.06 1kkl s VAL 33 CO 0.10 0.39 -0.21 0.20 0.00 0.00 0.00 175.10 175.59 1kkl s ASN 34 N 0.97 3.66 -0.08 3.32 0.02 0.21 -1.31 114.94 121.74 1kkl s ASN 34 Ca 0.04 -0.71 -0.00 0.00 -1.02 0.00 0.00 52.86 51.17 1kkl s ASN 34 Cb -0.14 -0.40 0.02 0.00 0.02 0.00 0.00 41.25 40.75 1kkl s ASN 34 CO 0.03 0.15 -0.04 -0.22 0.02 0.00 0.00 177.10 177.03 1kkl s LEU 35 N -2.40 1.04 -0.06 0.60 0.20 -0.47 -0.59 118.68 117.00 1kkl s LEU 35 Ca 0.19 -0.18 0.03 0.00 0.69 0.00 0.00 54.13 54.86 1kkl s LEU 35 Cb -0.09 -0.61 -0.02 0.00 -0.43 0.00 0.00 46.19 45.04 1kkl s LEU 35 CO 0.10 -0.12 -0.14 -0.70 -0.29 0.00 0.00 176.35 175.20 1kkl s GLU 36 N 1.53 2.67 -0.23 1.98 -6.30 -0.07 -0.03 118.70 118.25 1kkl s GLU 36 Ca -0.00 -0.69 -0.03 0.00 -2.50 0.00 0.00 54.97 51.74 1kkl s GLU 36 Cb -0.13 -2.42 0.12 0.00 0.00 0.00 0.00 34.13 31.70 1kkl s GLU 36 CO -0.04 0.55 0.37 -0.47 0.02 0.00 0.00 175.26 175.69 1kkl s TYR 37 N -0.53 -0.79 -0.76 5.30 5.04 0.11 -1.53 117.35 124.19 1kkl s TYR 37 Ca 0.07 0.90 -0.04 0.00 -2.44 0.00 0.00 57.07 55.57 1kkl s TYR 37 Cb -0.12 0.04 0.00 0.00 0.35 0.00 0.00 41.96 42.24 1kkl s TYR 37 CO 0.01 -0.67 0.66 -1.71 -1.34 0.00 0.00 175.55 172.50 1kkl n ASN 38 N 5.37 -3.94 0.00 4.32 5.15 -1.26 -3.42 115.26 121.47 1kkl n ASN 38 Ca -0.04 -0.32 0.00 0.00 -0.60 0.00 0.00 54.58 53.61 1kkl n ASN 38 Cb 0.50 -3.14 0.00 0.00 -0.53 0.00 0.00 39.78 36.61 1kkl n ASN 38 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1kkl n GLY 39 N -1.31 2.20 3.85 8.20 0.00 -1.26 -5.00 105.19 111.88 1kkl n GLY 39 Ca -0.04 -0.48 -0.32 0.00 0.00 0.00 0.00 46.02 45.18 1kkl n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kkl s LYS 40 N 0.00 3.98 -0.01 1.61 1.02 -1.22 -5.08 119.74 120.04 1kkl s LYS 40 Ca 0.00 0.67 0.01 0.00 0.02 0.00 0.00 55.97 56.67 1kkl s LYS 40 Cb 0.00 -2.40 0.00 0.00 -0.52 0.00 0.00 37.83 34.91 1kkl s LYS 40 CO 0.00 0.11 -0.02 -0.08 -0.92 0.00 0.00 175.35 174.43 1kkl s THR 41 N -2.07 0.21 0.42 2.17 -1.32 -1.26 0.07 115.64 113.87 1kkl s THR 41 Ca 0.54 -0.09 0.05 0.00 -1.21 0.00 0.00 61.69 60.98 1kkl s THR 41 Cb -0.10 -0.20 -0.06 0.00 -1.51 0.00 0.00 72.50 70.63 1kkl s THR 41 CO 0.19 0.08 0.02 0.68 -2.21 0.00 0.00 174.62 173.38 1kkl s VAL 42 N 0.10 1.59 -0.40 5.08 -7.23 0.96 -4.94 120.40 115.56 1kkl s VAL 42 Ca -0.01 -2.00 -0.25 0.00 -1.81 0.00 0.00 61.98 57.92 1kkl s VAL 42 Cb -0.03 -2.73 0.02 0.00 0.56 0.00 0.00 36.38 34.20 1kkl s VAL 42 CO -0.00 0.00 0.88 0.21 -0.31 0.00 0.00 175.10 175.87 1kkl s ASN 43 N -3.71 6.58 0.00 4.85 3.04 -1.26 -1.37 114.94 123.07 1kkl s ASN 43 Ca 0.28 0.35 0.03 0.00 0.04 0.00 0.00 52.86 53.56 1kkl s ASN 43 Cb 0.07 -2.44 0.18 0.00 -1.54 0.00 0.00 41.25 37.53 1kkl s ASN 43 CO 0.14 -0.88 0.90 -0.11 -3.04 0.00 0.00 177.10 174.11 1kkl n LEU 44 N 6.77 0.00 -0.20 3.21 7.94 -0.43 -1.84 117.00 132.46 1kkl n LEU 44 Ca 0.05 0.24 0.12 0.00 -1.11 0.00 0.00 56.01 55.31 1kkl n LEU 44 Cb 0.48 -0.24 0.17 0.00 0.53 0.00 0.00 43.42 44.36 1kkl n LEU 44 CO 0.58 -0.22 0.40 0.29 -1.11 0.00 0.00 177.39 177.34 1kkl n LYS 45 N -1.24 0.57 -4.02 1.96 5.02 -1.26 -4.06 118.16 115.12 1kkl n LYS 45 Ca 0.02 -0.40 -0.34 0.00 -2.02 0.00 0.00 58.31 55.57 1kkl n LYS 45 Cb 0.03 -1.49 -0.15 0.00 -0.02 0.00 0.00 35.03 33.39 1kkl n LYS 45 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1kkl s SER 46 N -2.71 4.03 0.27 4.39 0.15 -0.77 -4.91 113.70 114.16 1kkl s SER 46 Ca 0.17 -0.92 -0.04 0.00 0.70 0.00 0.00 55.95 55.87 1kkl s SER 46 Cb 0.18 -1.59 0.36 0.00 -1.71 0.00 0.00 66.02 63.25 1kkl s SER 46 CO 0.64 -0.10 1.91 -0.29 1.20 0.00 0.00 173.24 176.59 1kkl h ILE 47 N 6.21 1.23 -0.52 6.45 6.09 -1.86 -3.05 117.51 132.06 1kkl h ILE 47 Ca -0.33 -0.54 0.10 0.00 -1.37 0.00 0.00 64.86 62.71 1kkl h ILE 47 Cb 1.10 0.11 -0.08 0.00 0.47 0.00 0.00 36.82 38.43 1kkl h ILE 47 CO 0.57 0.25 0.07 0.24 -3.07 0.00 0.00 178.15 176.21 1kkl h MET 48 N 1.12 0.19 -0.58 2.19 2.86 -1.96 -1.42 114.93 117.34 1kkl h MET 48 Ca 0.29 -0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.91 1kkl h MET 48 Cb -0.01 -0.04 -0.03 0.00 0.06 0.00 0.00 31.60 31.58 1kkl h MET 48 CO -0.05 0.13 0.35 0.78 1.06 0.00 0.00 176.91 179.18 1kkl h GLY 49 N 0.20 0.84 1.00 8.32 0.00 -1.86 -0.45 103.07 111.12 1kkl h GLY 49 Ca 0.27 -0.35 -0.00 0.00 0.00 0.00 0.00 47.33 47.24 1kkl h GLY 49 CO -0.38 0.34 -0.02 -2.08 0.00 0.00 0.00 176.54 174.40 1kkl h VAL 50 N 0.78 0.96 -0.08 4.60 2.07 -1.37 -2.52 116.25 120.69 1kkl h VAL 50 Ca 0.21 -0.00 -0.07 0.00 0.82 0.00 0.00 66.70 67.66 1kkl h VAL 50 Cb -0.02 0.96 -0.01 0.00 -1.52 0.00 0.00 31.29 30.70 1kkl h VAL 50 CO -0.04 0.00 -0.27 0.24 0.02 0.00 0.00 177.57 177.52 1kkl h MET 51 N -0.06 0.15 0.00 1.57 2.86 -1.18 -2.61 114.93 115.65 1kkl h MET 51 Ca -0.01 -0.05 -0.01 0.00 -2.06 0.00 0.00 59.70 57.58 1kkl h MET 51 Cb 0.04 -0.01 -0.00 0.00 0.06 0.00 0.00 31.60 31.69 1kkl h MET 51 CO 0.01 0.42 -0.03 0.66 1.06 0.00 0.00 176.91 179.02 1kkl h SER 52 N 0.14 0.00 0.57 1.22 4.64 -0.63 -1.24 113.55 118.25 1kkl h SER 52 Ca 0.02 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.30 1kkl h SER 52 Cb 0.56 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.64 1kkl h SER 52 CO 0.04 0.03 -0.18 -0.07 -0.87 0.00 0.00 176.83 175.79 1kkl h LEU 53 N 0.00 0.00 -1.38 5.97 3.38 -1.29 -3.47 115.31 118.52 1kkl h LEU 53 Ca -0.00 0.00 -0.41 0.00 0.09 0.00 0.00 57.88 57.56 1kkl h LEU 53 Cb 0.07 0.00 0.08 0.00 0.09 0.00 0.00 40.66 40.90 1kkl h LEU 53 CO 0.00 0.18 -0.77 0.61 0.09 0.00 0.00 178.44 178.55 1kkl n GLY 54 N -0.36 -0.41 3.65 0.83 0.00 -0.47 -4.89 105.19 103.55 1kkl n GLY 54 Ca -0.01 0.16 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 1kkl n GLY 54 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1kkl s ILE 55 N -3.44 3.13 0.47 -0.61 1.01 -1.26 -4.94 121.20 115.56 1kkl s ILE 55 Ca 0.27 0.15 0.08 0.00 0.00 0.00 0.00 60.65 61.15 1kkl s ILE 55 Cb -0.13 -3.10 0.02 0.00 0.01 0.00 0.00 42.46 39.26 1kkl s ILE 55 CO 0.78 -0.02 0.55 0.00 0.00 0.00 0.00 174.94 176.25 1kkl s ALA 56 N 4.73 4.43 0.26 9.38 0.00 -1.26 -0.37 121.76 138.93 1kkl s ALA 56 Ca 0.87 -1.80 -0.31 0.00 0.00 0.00 0.00 51.96 50.71 1kkl s ALA 56 Cb -0.40 -1.31 -0.12 0.00 0.00 0.00 0.00 23.12 21.30 1kkl s ALA 56 CO 0.39 -0.42 1.65 1.17 0.00 0.00 0.00 175.76 178.54 1kkl n LYS 57 N -1.85 2.73 -0.31 0.00 4.81 -1.22 -1.73 118.16 120.59 1kkl n LYS 57 Ca 0.07 0.98 0.00 0.00 -0.87 0.00 0.00 58.31 58.49 1kkl n LYS 57 Cb 0.61 -2.79 0.00 0.00 0.02 0.00 0.00 35.03 32.87 1kkl n LYS 57 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1kkl n GLY 58 N 2.90 0.78 3.79 3.14 0.00 -0.07 -5.03 105.19 110.70 1kkl n GLY 58 Ca 0.12 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.81 1kkl n GLY 58 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1kkl s ALA 59 N -2.69 2.65 -0.34 4.61 0.00 -0.71 -4.77 121.76 120.52 1kkl s ALA 59 Ca 0.00 0.48 0.01 0.00 0.00 0.00 0.00 51.96 52.45 1kkl s ALA 59 Cb 0.00 -3.27 0.09 0.00 0.00 0.00 0.00 23.12 19.94 1kkl s ALA 59 CO 0.00 -0.94 0.05 -2.00 0.00 0.00 0.00 175.76 172.87 1kkl s GLU 60 N -4.00 1.93 0.18 0.00 2.12 -1.26 -1.20 118.70 116.47 1kkl s GLU 60 Ca 0.65 -1.65 0.04 0.00 0.36 0.00 0.00 54.97 54.38 1kkl s GLU 60 Cb -0.18 -3.24 -0.04 0.00 0.26 0.00 0.00 34.13 30.93 1kkl s GLU 60 CO 0.37 -0.85 0.21 0.96 -0.54 0.00 0.00 175.26 175.42 1kkl s ILE 61 N 1.07 4.82 -0.15 -3.70 -4.36 -0.91 -4.58 121.20 113.39 1kkl s ILE 61 Ca 0.04 -0.98 -0.00 0.00 -0.26 0.00 0.00 60.65 59.44 1kkl s ILE 61 Cb -0.20 -3.50 0.03 0.00 1.25 0.00 0.00 42.46 40.04 1kkl s ILE 61 CO -0.05 -0.15 -0.07 -0.89 0.24 0.00 0.00 174.94 174.02 1kkl s THR 62 N -1.81 1.16 -0.21 8.37 2.01 -0.58 -1.33 115.64 123.25 1kkl s THR 62 Ca 0.33 -0.54 -0.11 0.00 0.31 0.00 0.00 61.69 61.67 1kkl s THR 62 Cb -0.10 -1.26 -0.05 0.00 0.01 0.00 0.00 72.50 71.11 1kkl s THR 62 CO 0.26 0.24 0.18 -0.63 -0.69 0.00 0.00 174.62 173.98 1kkl s ILE 63 N 1.63 5.36 0.13 1.82 1.09 0.28 -0.89 121.20 130.61 1kkl s ILE 63 Ca 0.02 0.27 0.05 0.00 -1.10 0.00 0.00 60.65 59.89 1kkl s ILE 63 Cb -0.14 -3.52 -0.04 0.00 -1.06 0.00 0.00 42.46 37.69 1kkl s ILE 63 CO -0.08 0.38 -0.11 -0.94 -0.10 0.00 0.00 174.94 174.08 1kkl s SER 64 N 0.74 1.81 0.07 3.58 1.04 0.25 -0.88 113.70 120.31 1kkl s SER 64 Ca 0.10 -0.91 -0.10 0.00 0.48 0.00 0.00 55.95 55.52 1kkl s SER 64 Cb -0.13 -0.03 0.01 0.00 0.10 0.00 0.00 66.02 65.97 1kkl s SER 64 CO 0.02 -0.25 0.23 0.00 0.98 0.00 0.00 173.24 174.22 1kkl s ALA 65 N -2.75 -0.38 -0.08 5.32 0.00 -0.39 0.66 121.76 124.13 1kkl s ALA 65 Ca 0.12 -0.40 -0.03 0.00 0.00 0.00 0.00 51.96 51.64 1kkl s ALA 65 Cb -0.01 0.43 0.05 0.00 0.00 0.00 0.00 23.12 23.59 1kkl s ALA 65 CO 0.01 -0.47 0.17 -1.12 0.00 0.00 0.00 175.76 174.35 1kkl s SER 66 N -2.56 0.41 0.00 0.00 0.01 -0.47 -2.95 113.70 108.14 1kkl s SER 66 Ca 0.01 0.35 0.00 0.00 1.31 0.00 0.00 55.95 57.62 1kkl s SER 66 Cb 0.02 0.29 0.00 0.00 0.21 0.00 0.00 66.02 66.54 1kkl s SER 66 CO -0.08 -0.21 0.00 0.61 0.41 0.00 0.00 173.24 173.96 1kkl n GLY 67 N 4.94 0.67 0.24 3.44 0.00 -1.26 -2.14 105.19 111.08 1kkl n GLY 67 Ca -0.12 -1.76 -0.09 0.00 0.00 0.00 0.00 46.02 44.05 1kkl n GLY 67 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1kkl h ALA 68 N 0.00 -0.85 0.00 4.61 0.00 -1.99 -3.11 119.26 117.92 1kkl h ALA 68 Ca 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.78 1kkl h ALA 68 Cb 0.00 0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1kkl h ALA 68 CO 0.00 -0.81 0.00 -0.44 0.00 0.00 0.00 179.25 178.00 1kkl h ASP 69 N -0.78 0.00 0.00 0.00 3.32 -1.95 -3.38 116.42 113.63 1kkl h ASP 69 Ca -0.06 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.99 1kkl h ASP 69 Cb 0.45 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.00 1kkl h ASP 69 CO 0.10 0.00 0.00 1.21 -1.72 0.00 0.00 179.24 178.83 1kkl n GLU 70 N -2.78 0.00 -0.19 3.56 2.13 -1.18 0.15 120.64 122.33 1kkl n GLU 70 Ca -0.02 0.00 -0.07 0.00 0.66 0.00 0.00 57.16 57.72 1kkl n GLU 70 Cb 0.06 0.00 0.02 0.00 0.27 0.00 0.00 31.44 31.79 1kkl n GLU 70 CO 0.00 0.00 0.00 -0.91 -0.41 0.00 0.00 177.13 175.81 1kkl h ASN 71 N 0.00 0.70 -0.65 4.31 2.35 -1.84 -2.37 115.58 118.08 1kkl h ASN 71 Ca 0.00 -0.12 0.02 0.00 -0.55 0.00 0.00 56.30 55.65 1kkl h ASN 71 Cb 0.00 -0.18 -0.03 0.00 0.05 0.00 0.00 38.32 38.16 1kkl h ASN 71 CO 0.00 0.62 0.43 0.44 -1.65 0.00 0.00 177.43 177.27 1kkl h ASP 72 N 0.73 0.69 -0.17 5.81 5.19 0.11 -0.93 116.42 127.85 1kkl h ASP 72 Ca 0.19 -0.01 -0.07 0.00 -0.62 0.00 0.00 57.03 56.51 1kkl h ASP 72 Cb 0.10 -0.17 -0.00 0.00 0.18 0.00 0.00 39.33 39.44 1kkl h ASP 72 CO -0.03 0.49 -0.17 0.00 -3.12 0.00 0.00 179.24 176.41 1kkl h ALA 73 N 1.61 0.25 -0.86 3.45 0.00 0.12 -2.76 119.26 121.08 1kkl h ALA 73 Ca 0.25 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.82 1kkl h ALA 73 Cb 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.70 1kkl h ALA 73 CO -0.06 0.16 0.54 -0.07 0.00 0.00 0.00 179.25 179.82 1kkl h LEU 74 N 0.07 1.00 -0.44 0.00 3.38 -0.97 -0.17 115.31 118.18 1kkl h LEU 74 Ca 0.03 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 57.95 1kkl h LEU 74 Cb 0.71 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.19 1kkl h LEU 74 CO 0.04 0.75 0.27 0.78 0.09 0.00 0.00 178.44 180.37 1kkl h ASN 75 N 1.17 0.53 -0.56 -0.43 2.35 -1.14 0.17 115.58 117.68 1kkl h ASN 75 Ca 0.31 -0.05 -0.09 0.00 -0.55 0.00 0.00 56.30 55.92 1kkl h ASN 75 Cb -0.10 -0.13 -0.02 0.00 0.05 0.00 0.00 38.32 38.12 1kkl h ASN 75 CO -0.06 0.43 0.03 0.00 -1.65 0.00 0.00 177.43 176.17 1kkl h ALA 76 N 1.12 0.94 -0.27 -0.83 0.00 -1.10 -2.23 119.26 116.89 1kkl h ALA 76 Ca 0.16 -0.29 -0.09 0.00 0.00 0.00 0.00 54.91 54.69 1kkl h ALA 76 Cb -0.01 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 1kkl h ALA 76 CO -0.03 0.64 -0.22 -0.07 0.00 0.00 0.00 179.25 179.57 1kkl h LEU 77 N 0.93 0.50 -0.86 0.00 3.38 -0.67 -1.89 115.31 116.70 1kkl h LEU 77 Ca 0.17 -0.16 -0.12 0.00 0.09 0.00 0.00 57.88 57.87 1kkl h LEU 77 Cb 0.50 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 1kkl h LEU 77 CO 0.02 0.72 -0.53 -0.08 0.09 0.00 0.00 178.44 178.67 1kkl h GLU 78 N 0.44 0.11 -0.01 1.13 4.81 -0.64 -1.73 114.58 118.69 1kkl h GLU 78 Ca 0.07 -0.07 -0.22 0.00 -0.13 0.00 0.00 59.36 59.01 1kkl h GLU 78 Cb 0.63 0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.02 1kkl h GLU 78 CO 0.04 0.61 -0.92 0.93 -0.73 0.00 0.00 179.01 178.95 1kkl h GLU 79 N 0.09 0.44 -0.46 1.92 5.08 -1.07 -2.31 114.58 118.27 1kkl h GLU 79 Ca -0.00 -0.46 -0.13 0.00 -1.00 0.00 0.00 59.36 57.77 1kkl h GLU 79 Cb 0.96 0.13 -0.01 0.00 0.50 0.00 0.00 28.75 30.33 1kkl h GLU 79 CO 0.07 1.11 -0.23 1.15 -1.00 0.00 0.00 179.01 180.12 1kkl h THR 80 N 0.26 1.27 -0.18 1.13 2.02 -1.29 1.80 112.91 117.92 1kkl h THR 80 Ca -0.08 -1.39 0.02 0.00 0.77 0.00 0.00 66.41 65.74 1kkl h THR 80 Cb 1.55 1.18 -0.01 0.00 -1.74 0.00 0.00 68.15 69.13 1kkl h THR 80 CO 0.16 0.47 0.12 -0.03 0.37 0.00 0.00 175.52 176.62 1kkl h MET 81 N 0.80 0.14 0.00 6.66 -1.53 -1.27 0.20 114.93 119.93 1kkl h MET 81 Ca 0.10 -0.01 -0.06 0.00 -3.44 0.00 0.00 59.70 56.30 1kkl h MET 81 Cb 0.80 -0.03 -0.01 0.00 -0.55 0.00 0.00 31.60 31.81 1kkl h MET 81 CO 0.07 0.09 -0.44 -0.22 0.14 0.00 0.00 176.91 176.55 1kkl h LYS 82 N 0.15 0.00 -0.93 0.39 3.64 -0.73 -1.53 116.57 117.54 1kkl h LYS 82 Ca 0.08 0.00 0.24 0.00 -1.27 0.00 0.00 60.65 59.69 1kkl h LYS 82 Cb 0.12 0.00 -0.13 0.00 -0.41 0.00 0.00 32.23 31.82 1kkl h LYS 82 CO -0.01 0.46 0.46 1.03 -2.27 0.00 0.00 179.45 179.11 1kkl h SER 83 N -1.00 0.43 -0.48 4.20 0.87 0.30 0.86 113.55 118.72 1kkl h SER 83 Ca -0.08 0.15 0.00 0.00 -1.23 0.00 0.00 61.79 60.63 1kkl h SER 83 Cb 0.67 0.11 0.00 0.00 -0.44 0.00 0.00 62.40 62.74 1kkl h SER 83 CO -0.05 0.01 0.00 -0.62 -0.53 0.00 0.00 176.83 175.64 1kkl n GLU 84 N -5.01 2.15 -3.91 2.24 -0.58 0.04 -4.94 120.64 110.62 1kkl n GLU 84 Ca 0.24 -1.78 -0.25 0.00 -0.42 0.00 0.00 57.16 54.95 1kkl n GLU 84 Cb 0.71 -1.39 -0.01 0.00 -0.57 0.00 0.00 31.44 30.17 1kkl n GLU 84 CO 0.00 0.00 0.00 2.89 -0.48 0.00 0.00 177.13 179.54 1kkl n ARG 85 N 0.95 -3.42 0.07 3.49 1.85 0.29 -4.87 116.66 115.02 1kkl n ARG 85 Ca 0.17 0.43 0.06 0.00 -1.00 0.00 0.00 57.85 57.51 1kkl n ARG 85 Cb 0.42 -4.59 -0.04 0.00 -1.05 0.00 0.00 32.46 27.20 1kkl n ARG 85 CO 0.00 0.00 0.00 1.28 -0.01 0.00 0.00 177.63 178.90 1kkl n LEU 86 N -4.38 0.84 0.00 2.89 4.77 -0.58 -4.36 117.00 116.18 1kkl n LEU 86 Ca -0.30 0.35 0.00 0.00 -0.03 0.00 0.00 56.01 56.02 1kkl n LEU 86 Cb 0.68 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.78 1kkl n LEU 86 CO 0.74 -0.03 0.00 0.61 -1.33 0.00 0.00 177.39 177.38 1kkl n GLY 87 N 1.28 3.80 0.18 -0.72 0.00 -1.20 -1.04 105.19 107.49 1kkl n GLY 87 Ca -0.05 -1.12 0.00 0.00 0.00 0.00 0.00 46.02 44.85 1kkl n GLY 87 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11