#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kkl n GLN 3 N 0.00 2.21 -3.64 0.00 6.02 -1.26 -3.30 117.38 117.41 1kkl n GLN 3 Ca 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 57.00 56.94 1kkl n GLN 3 Cb 0.00 0.00 -0.07 0.00 1.02 0.00 0.00 30.24 31.19 1kkl n GLN 3 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1kkl s LYS 4 N -1.57 0.45 0.16 -1.09 1.02 -0.58 -4.99 119.74 113.14 1kkl s LYS 4 Ca 0.00 0.70 0.05 0.00 0.02 0.00 0.00 55.97 56.74 1kkl s LYS 4 Cb 0.00 0.13 -0.04 0.00 -0.52 0.00 0.00 37.83 37.40 1kkl s LYS 4 CO 0.00 -0.08 0.11 0.99 -0.92 0.00 0.00 175.35 175.45 1kkl s THR 5 N 1.06 4.36 0.07 2.17 2.01 -1.26 -1.20 115.64 122.84 1kkl s THR 5 Ca -0.06 -1.13 -0.11 0.00 0.31 0.00 0.00 61.69 60.70 1kkl s THR 5 Cb -0.04 -3.21 0.01 0.00 0.01 0.00 0.00 72.50 69.27 1kkl s THR 5 CO -0.13 -0.10 0.25 -0.36 -0.69 0.00 0.00 174.62 173.59 1kkl s PHE 6 N -1.73 0.01 -0.10 4.92 0.08 -0.70 -4.96 117.98 115.51 1kkl s PHE 6 Ca 0.30 -0.31 0.04 0.00 0.12 0.00 0.00 56.93 57.08 1kkl s PHE 6 Cb -0.10 0.03 0.00 0.00 -0.57 0.00 0.00 43.02 42.38 1kkl s PHE 6 CO 0.22 -0.53 -0.23 0.21 -0.10 0.00 0.00 175.22 174.79 1kkl s LYS 7 N -3.26 2.97 -0.05 0.44 2.20 0.55 -1.63 119.74 120.97 1kkl s LYS 7 Ca 0.00 -0.86 -0.30 0.00 -0.36 0.00 0.00 55.97 54.45 1kkl s LYS 7 Cb 0.02 -2.25 -0.04 0.00 -1.51 0.00 0.00 37.83 34.05 1kkl s LYS 7 CO -0.08 0.18 1.27 0.08 -0.36 0.00 0.00 175.35 176.44 1kkl s VAL 8 N 0.34 4.09 -0.10 4.02 1.01 0.65 -1.84 120.40 128.57 1kkl s VAL 8 Ca -0.18 1.43 0.14 0.00 0.00 0.00 0.00 61.98 63.36 1kkl s VAL 8 Cb -0.18 -3.92 -0.20 0.00 0.00 0.00 0.00 36.38 32.09 1kkl s VAL 8 CO 0.09 -0.01 0.15 0.35 0.00 0.00 0.00 175.10 175.67 1kkl n THR 9 N 4.69 0.63 -1.68 3.92 -2.24 -0.42 -0.29 114.28 118.88 1kkl n THR 9 Ca 0.12 -0.51 -0.46 0.00 -2.27 0.00 0.00 64.05 60.92 1kkl n THR 9 Cb 0.45 -0.35 -0.04 0.00 -2.10 0.00 0.00 70.33 68.29 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 -2.35 1.30 -0.03 6.98 0.00 -0.59 -4.88 120.51 120.94 1kkl n ALA 10 Ca -0.16 0.34 -0.08 0.00 0.00 0.00 0.00 53.44 53.54 1kkl n ALA 10 Cb 0.76 -2.48 -0.05 0.00 0.00 0.00 0.00 19.45 17.68 1kkl n ALA 10 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1kkl h ASP 11 N 8.15 -0.91 0.00 0.00 3.32 -1.91 -2.64 116.42 122.44 1kkl h ASP 11 Ca -0.47 0.11 0.00 0.00 0.02 0.00 0.00 57.03 56.69 1kkl h ASP 11 Cb 1.26 0.36 0.00 0.00 0.22 0.00 0.00 39.33 41.16 1kkl h ASP 11 CO 0.93 -0.23 0.00 -1.54 -1.72 0.00 0.00 179.24 176.67 1kkl n SER 12 N -4.04 1.95 -0.35 6.45 3.41 -1.26 -4.17 113.62 115.61 1kkl n SER 12 Ca -0.03 -1.26 0.00 0.00 -0.26 0.00 0.00 58.87 57.33 1kkl n SER 12 Cb 0.19 -0.36 0.00 0.00 -0.26 0.00 0.00 64.21 63.78 1kkl n SER 12 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1kkl n GLY 13 N 1.01 -0.01 3.33 5.00 0.00 -0.99 -4.19 105.19 109.35 1kkl n GLY 13 Ca 0.00 -0.69 -0.46 0.00 0.00 0.00 0.00 46.02 44.87 1kkl n GLY 13 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1kkl s ILE 14 N 0.00 5.77 0.30 -0.61 -1.09 0.90 -4.91 121.20 121.55 1kkl s ILE 14 Ca 0.00 -2.85 0.04 0.00 -2.23 0.00 0.00 60.65 55.61 1kkl s ILE 14 Cb 0.00 -4.53 0.04 0.00 -1.58 0.00 0.00 42.46 36.39 1kkl s ILE 14 CO 0.00 -1.10 0.34 0.00 -1.23 0.00 0.00 174.94 172.95 1kkl n HIS 15 N 3.48 -1.92 0.00 3.97 1.44 -1.26 -4.40 115.22 116.53 1kkl n HIS 15 Ca 0.18 -1.18 0.00 0.00 -2.01 0.00 0.00 57.72 54.71 1kkl n HIS 15 Cb 0.44 -0.27 0.00 0.00 0.12 0.00 0.00 29.99 30.28 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 -2.53 0.00 0.11 1.59 0.00 -1.26 -1.10 120.51 117.31 1kkl n ALA 16 Ca -0.08 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.28 1kkl n ALA 16 Cb 0.33 0.08 -0.04 0.00 0.00 0.00 0.00 19.45 19.81 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 -0.39 -0.88 0.00 -0.00 -2.00 -1.50 114.38 109.61 1kkl h ARG 17 Ca 0.00 0.03 0.22 0.00 -0.00 0.00 0.00 59.98 60.23 1kkl h ARG 17 Cb 0.00 0.09 -0.13 0.00 -0.00 0.00 0.00 29.97 29.93 1kkl h ARG 17 CO 0.00 -0.26 0.34 -1.00 -0.00 0.00 0.00 179.97 179.05 1kkl h PRO 18 N -0.41 0.32 -0.94 0.08 0.13 -1.85 -0.21 132.00 129.13 1kkl h PRO 18 Ca -0.02 -0.02 0.03 0.00 -0.87 0.00 0.00 66.00 65.12 1kkl h PRO 18 Cb 0.36 -0.07 -0.05 0.00 0.13 0.00 0.00 31.00 31.37 1kkl h PRO 18 CO -0.05 0.21 0.61 0.00 -0.23 0.00 0.00 178.00 178.55 1kkl h ALA 19 N 1.72 1.23 0.00 -0.56 0.00 -0.83 0.13 119.26 120.95 1kkl h ALA 19 Ca 0.55 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 55.33 1kkl h ALA 19 Cb 1.06 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 18.50 1kkl h ALA 19 CO -0.56 0.50 -0.38 1.79 0.00 0.00 0.00 179.25 180.60 1kkl h THR 20 N 1.20 1.11 0.01 0.00 1.35 0.02 0.74 112.91 117.34 1kkl h THR 20 Ca 0.37 -1.39 -0.19 0.00 -0.55 0.00 0.00 66.41 64.64 1kkl h THR 20 Cb -0.03 1.79 -0.02 0.00 -1.73 0.00 0.00 68.15 68.15 1kkl h THR 20 CO -0.11 0.38 -0.92 0.58 -0.25 0.00 0.00 175.52 175.20 1kkl h VAL 21 N 0.00 1.63 0.20 6.82 2.07 -0.84 0.22 116.25 126.35 1kkl h VAL 21 Ca -0.00 -3.06 -0.01 0.00 0.82 0.00 0.00 66.70 64.45 1kkl h VAL 21 Cb 0.76 2.67 0.00 0.00 -1.52 0.00 0.00 31.29 33.20 1kkl h VAL 21 CO 0.05 0.88 -0.10 -0.07 0.02 0.00 0.00 177.57 178.35 1kkl h LEU 22 N 0.01 -0.23 -1.08 2.57 3.38 -0.56 -2.56 115.31 116.84 1kkl h LEU 22 Ca -0.02 -0.29 -0.06 0.00 0.09 0.00 0.00 57.88 57.59 1kkl h LEU 22 Cb 1.61 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 42.40 1kkl h LEU 22 CO 0.12 0.29 -0.03 -0.37 0.09 0.00 0.00 178.44 178.54 1kkl h VAL 23 N -0.87 1.22 -0.08 1.22 -1.51 -0.94 -1.76 116.25 113.53 1kkl h VAL 23 Ca -0.03 -0.92 0.04 0.00 -1.23 0.00 0.00 66.70 64.56 1kkl h VAL 23 Cb 0.51 0.97 -0.06 0.00 -2.13 0.00 0.00 31.29 30.58 1kkl h VAL 23 CO 0.05 0.32 -0.39 -0.61 -1.23 0.00 0.00 177.57 175.70 1kkl h GLN 24 N 0.57 -0.47 0.14 5.19 4.15 -0.61 -0.48 115.11 123.60 1kkl h GLN 24 Ca 0.12 0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.57 1kkl h GLN 24 Cb 0.41 0.11 -0.02 0.00 0.21 0.00 0.00 27.48 28.19 1kkl h GLN 24 CO 0.02 -0.32 -0.27 1.15 -1.93 0.00 0.00 178.83 177.48 1kkl h THR 25 N -0.49 0.00 -0.82 2.39 2.02 -1.00 -2.97 112.91 112.04 1kkl h THR 25 Ca 0.07 0.00 0.20 0.00 0.77 0.00 0.00 66.41 67.45 1kkl h THR 25 Cb 0.61 0.00 -0.14 0.00 -1.74 0.00 0.00 68.15 66.88 1kkl h THR 25 CO -0.35 0.00 0.08 0.00 0.37 0.00 0.00 175.52 175.62 1kkl h ALA 26 N -1.15 0.98 -1.06 6.16 0.00 -1.08 0.56 119.26 123.66 1kkl h ALA 26 Ca -0.02 0.24 0.31 0.00 0.00 0.00 0.00 54.91 55.45 1kkl h ALA 26 Cb 0.41 0.40 -0.04 0.00 0.00 0.00 0.00 17.79 18.56 1kkl h ALA 26 CO -0.10 -0.44 0.85 0.77 0.00 0.00 0.00 179.25 180.32 1kkl h SER 27 N 0.13 0.00 0.17 0.00 0.02 -0.92 0.17 113.55 113.12 1kkl h SER 27 Ca 0.47 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.42 1kkl h SER 27 Cb 0.89 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.43 1kkl h SER 27 CO -0.68 0.00 0.00 0.29 -1.14 0.00 0.00 176.83 175.30 1kkl n LYS 28 N -3.97 0.28 -5.08 3.45 5.02 0.19 -4.77 118.16 113.28 1kkl n LYS 28 Ca 0.23 0.10 -0.32 0.00 -2.02 0.00 0.00 58.31 56.30 1kkl n LYS 28 Cb 1.20 -1.50 -0.14 0.00 -0.02 0.00 0.00 35.03 34.57 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 -2.37 2.51 0.18 2.13 2.02 0.04 -5.01 117.35 116.85 1kkl s TYR 29 Ca 0.16 -0.30 -0.13 0.00 -0.37 0.00 0.00 57.07 56.43 1kkl s TYR 29 Cb 0.09 -1.56 0.08 0.00 -0.40 0.00 0.00 41.96 40.18 1kkl s TYR 29 CO 0.19 0.08 1.84 -0.44 -1.57 0.00 0.00 175.55 175.65 1kkl h ASP 30 N 5.37 0.68 -3.66 2.29 3.45 -1.87 -3.42 116.42 119.25 1kkl h ASP 30 Ca -0.45 -0.03 -0.56 0.00 0.43 0.00 0.00 57.03 56.41 1kkl h ASP 30 Cb 1.14 -0.17 0.17 0.00 -0.56 0.00 0.00 39.33 39.91 1kkl h ASP 30 CO 0.48 0.51 0.12 0.00 -1.57 0.00 0.00 179.24 178.78 1kkl n ALA 31 N -2.27 0.05 -2.70 3.45 0.00 -1.26 -4.95 120.51 112.83 1kkl n ALA 31 Ca 0.04 -0.06 -0.36 0.00 0.00 0.00 0.00 53.44 53.06 1kkl n ALA 31 Cb 0.03 -2.11 -0.09 0.00 0.00 0.00 0.00 19.45 17.28 1kkl n ALA 31 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.50 177.66 1kkl s ASP 32 N -1.39 6.08 0.10 0.00 3.84 -0.85 -4.89 116.67 119.56 1kkl s ASP 32 Ca 0.76 0.14 0.06 0.00 -0.00 0.00 0.00 52.55 53.50 1kkl s ASP 32 Cb -0.39 -2.09 -0.04 0.00 -1.38 0.00 0.00 42.92 39.03 1kkl s ASP 32 CO 0.47 0.10 -0.04 0.54 -0.00 0.00 0.00 175.17 176.24 1kkl s VAL 33 N 0.82 3.72 0.14 2.11 0.11 -1.26 -2.37 120.40 123.66 1kkl s VAL 33 Ca 0.07 -1.13 0.07 0.00 -2.93 0.00 0.00 61.98 58.05 1kkl s VAL 33 Cb -0.13 -2.76 -0.04 0.00 -1.53 0.00 0.00 36.38 31.92 1kkl s VAL 33 CO 0.02 0.10 -0.15 0.20 -3.33 0.00 0.00 175.10 171.95 1kkl s ASN 34 N -2.30 2.19 -0.09 3.54 -0.87 0.15 -1.92 114.94 115.65 1kkl s ASN 34 Ca 0.24 -0.87 0.03 0.00 -1.57 0.00 0.00 52.86 50.69 1kkl s ASN 34 Cb -0.11 -0.09 -0.01 0.00 -0.02 0.00 0.00 41.25 41.01 1kkl s ASN 34 CO 0.16 -0.14 -0.18 -0.22 -2.57 0.00 0.00 177.10 174.15 1kkl s LEU 35 N -2.67 2.45 -0.12 0.60 0.20 -0.57 -1.03 118.68 117.54 1kkl s LEU 35 Ca 0.13 -0.38 0.03 0.00 0.69 0.00 0.00 54.13 54.59 1kkl s LEU 35 Cb -0.04 -1.50 0.00 0.00 -0.43 0.00 0.00 46.19 44.22 1kkl s LEU 35 CO 0.04 0.23 -0.22 -0.70 -0.29 0.00 0.00 176.35 175.40 1kkl s GLU 36 N -0.03 3.07 -0.10 1.98 -6.30 0.04 -1.75 118.70 115.61 1kkl s GLU 36 Ca -0.05 -0.85 -0.04 0.00 -2.50 0.00 0.00 54.97 51.53 1kkl s GLU 36 Cb -0.14 -2.38 0.05 0.00 0.00 0.00 0.00 34.13 31.66 1kkl s GLU 36 CO 0.04 0.12 0.16 -0.47 0.02 0.00 0.00 175.26 175.14 1kkl s TYR 37 N 0.50 -0.18 -1.13 5.30 5.04 -0.79 -1.73 117.35 124.38 1kkl s TYR 37 Ca -0.14 0.55 -0.20 0.00 -2.44 0.00 0.00 57.07 54.84 1kkl s TYR 37 Cb -0.17 -0.28 -0.01 0.00 0.35 0.00 0.00 41.96 41.84 1kkl s TYR 37 CO 0.05 -0.31 0.80 0.09 -1.34 0.00 0.00 175.55 174.84 1kkl n ASN 38 N 5.32 -5.46 0.00 4.32 3.02 -1.26 -2.01 115.26 119.20 1kkl n ASN 38 Ca -0.05 -0.99 0.00 0.00 -0.03 0.00 0.00 54.58 53.51 1kkl n ASN 38 Cb 0.50 -3.50 0.00 0.00 -0.61 0.00 0.00 39.78 36.17 1kkl n ASN 38 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kkl n GLY 39 N -1.65 0.68 3.72 7.41 0.00 -1.26 -4.92 105.19 109.16 1kkl n GLY 39 Ca -0.09 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.54 1kkl n GLY 39 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kkl s LYS 40 N 0.00 4.40 0.03 1.61 2.20 -0.85 -5.06 119.74 122.06 1kkl s LYS 40 Ca 0.00 0.71 0.04 0.00 -0.36 0.00 0.00 55.97 56.36 1kkl s LYS 40 Cb 0.00 -3.44 -0.03 0.00 -1.51 0.00 0.00 37.83 32.84 1kkl s LYS 40 CO 0.00 0.10 -0.08 0.99 -0.36 0.00 0.00 175.35 176.00 1kkl s THR 41 N 0.73 3.53 0.15 3.43 2.01 -1.26 -1.88 115.64 122.35 1kkl s THR 41 Ca 0.33 -0.90 -0.01 0.00 0.31 0.00 0.00 61.69 61.42 1kkl s THR 41 Cb -0.17 -2.55 -0.04 0.00 0.01 0.00 0.00 72.50 69.75 1kkl s THR 41 CO 0.15 0.33 0.08 0.68 -0.69 0.00 0.00 174.62 175.17 1kkl s VAL 42 N -1.03 0.08 -0.33 3.82 -7.23 -0.72 -4.99 120.40 110.00 1kkl s VAL 42 Ca 0.18 -1.94 -0.28 0.00 -1.81 0.00 0.00 61.98 58.13 1kkl s VAL 42 Cb -0.11 -2.17 0.01 0.00 0.56 0.00 0.00 36.38 34.67 1kkl s VAL 42 CO 0.09 -0.34 1.02 0.21 -0.31 0.00 0.00 175.10 175.77 1kkl s ASN 43 N -3.08 6.86 0.00 4.85 3.84 -1.26 -1.51 114.94 124.63 1kkl s ASN 43 Ca 0.28 0.93 0.19 0.00 0.21 0.00 0.00 52.86 54.47 1kkl s ASN 43 Cb 0.07 -2.52 1.11 0.00 -0.55 0.00 0.00 41.25 39.37 1kkl s ASN 43 CO 0.05 -0.85 1.56 -0.11 -2.79 0.00 0.00 177.10 174.95 1kkl n LEU 44 N 6.79 0.00 -0.01 3.21 7.94 -0.81 -2.09 117.00 132.03 1kkl n LEU 44 Ca 0.10 0.06 0.11 0.00 -1.11 0.00 0.00 56.01 55.18 1kkl n LEU 44 Cb 0.47 -0.06 0.13 0.00 0.53 0.00 0.00 43.42 44.49 1kkl n LEU 44 CO 0.58 -0.02 0.30 0.29 -1.11 0.00 0.00 177.39 177.42 1kkl n LYS 45 N -1.06 0.04 -3.99 1.96 5.02 -1.26 -4.09 118.16 114.78 1kkl n LYS 45 Ca 0.13 -0.03 -0.34 0.00 -2.02 0.00 0.00 58.31 56.06 1kkl n LYS 45 Cb 0.08 -1.50 -0.15 0.00 -0.02 0.00 0.00 35.03 33.45 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 -2.98 4.16 0.28 4.39 0.15 -0.89 -4.85 113.70 113.97 1kkl s SER 46 Ca 0.10 -0.87 -0.03 0.00 0.70 0.00 0.00 55.95 55.85 1kkl s SER 46 Cb 0.17 -1.63 0.37 0.00 -1.71 0.00 0.00 66.02 63.22 1kkl s SER 46 CO 0.75 -0.11 1.91 -0.29 1.20 0.00 0.00 173.24 176.69 1kkl h ILE 47 N 6.15 1.23 -0.51 6.45 2.10 -1.86 -3.05 117.51 128.01 1kkl h ILE 47 Ca -0.34 -0.55 0.09 0.00 1.08 0.00 0.00 64.86 65.15 1kkl h ILE 47 Cb 1.11 0.16 -0.08 0.00 -1.09 0.00 0.00 36.82 36.92 1kkl h ILE 47 CO 0.57 0.25 0.07 0.24 -1.08 0.00 0.00 178.15 178.20 1kkl h MET 48 N 1.09 0.19 -0.52 2.19 2.86 -1.96 -1.42 114.93 117.36 1kkl h MET 48 Ca 0.28 -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 31.60 1kkl h MET 48 CO -0.05 0.13 0.34 0.78 1.06 0.00 0.00 176.91 179.16 1kkl h GLY 49 N 0.20 0.75 1.00 8.32 0.00 -1.85 -0.45 103.07 111.04 1kkl h GLY 49 Ca 0.26 -0.29 0.00 0.00 0.00 0.00 0.00 47.33 47.30 1kkl h GLY 49 CO -0.37 0.29 0.03 -2.08 0.00 0.00 0.00 176.54 174.40 1kkl h VAL 50 N 0.71 1.01 0.00 4.60 2.07 -1.40 -2.39 116.25 120.84 1kkl h VAL 50 Ca 0.19 -0.02 -0.07 0.00 0.82 0.00 0.00 66.70 67.62 1kkl h VAL 50 Cb -0.05 0.95 -0.01 0.00 -1.52 0.00 0.00 31.29 30.66 1kkl h VAL 50 CO -0.04 0.01 -0.33 0.24 0.02 0.00 0.00 177.57 177.47 1kkl h MET 51 N 0.05 0.00 0.00 1.57 2.86 -1.16 -2.68 114.93 115.57 1kkl h MET 51 Ca 0.01 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.63 1kkl h MET 51 Cb -0.01 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 31.65 1kkl h MET 51 CO -0.00 0.33 -0.13 0.66 1.06 0.00 0.00 176.91 178.83 1kkl h SER 52 N 0.00 0.00 0.53 1.22 4.64 -0.56 -1.66 113.55 117.72 1kkl h SER 52 Ca -0.00 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 61.28 1kkl h SER 52 Cb 0.64 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.72 1kkl h SER 52 CO 0.04 0.13 -0.20 -0.07 -0.87 0.00 0.00 176.83 175.86 1kkl h LEU 53 N 0.00 0.00 -1.50 5.97 3.38 -1.30 -3.47 115.31 118.39 1kkl h LEU 53 Ca -0.00 0.00 -0.39 0.00 0.09 0.00 0.00 57.88 57.58 1kkl h LEU 53 Cb 0.28 0.00 0.10 0.00 0.09 0.00 0.00 40.66 41.12 1kkl h LEU 53 CO 0.02 0.20 -0.78 0.61 0.09 0.00 0.00 178.44 178.58 1kkl n GLY 54 N -0.40 -0.38 3.66 0.83 0.00 -0.63 -4.89 105.19 103.38 1kkl n GLY 54 Ca -0.01 0.14 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 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 -3.46 3.26 0.47 -0.61 1.01 -1.26 -4.94 121.20 115.68 1kkl s ILE 55 Ca 0.17 0.31 0.08 0.00 0.00 0.00 0.00 60.65 61.21 1kkl s ILE 55 Cb -0.08 -3.21 0.02 0.00 0.01 0.00 0.00 42.46 39.20 1kkl s ILE 55 CO 0.77 -0.04 0.54 0.00 0.00 0.00 0.00 174.94 176.22 1kkl s ALA 56 N 4.51 4.42 0.26 9.38 0.00 -1.26 -0.07 121.76 139.00 1kkl s ALA 56 Ca 0.83 -1.80 -0.31 0.00 0.00 0.00 0.00 51.96 50.68 1kkl s ALA 56 Cb -0.38 -1.28 -0.12 0.00 0.00 0.00 0.00 23.12 21.35 1kkl s ALA 56 CO 0.36 -0.43 1.65 0.21 0.00 0.00 0.00 175.76 177.55 1kkl s LYS 57 N -4.35 4.12 0.00 0.00 2.20 -1.26 -1.68 119.74 118.77 1kkl s LYS 57 Ca 0.52 2.60 0.00 0.00 -0.36 0.00 0.00 55.97 58.73 1kkl s LYS 57 Cb -0.06 -3.04 0.00 0.00 -1.51 0.00 0.00 37.83 33.22 1kkl s LYS 57 CO 0.31 -0.69 0.00 0.41 -0.36 0.00 0.00 175.35 175.02 1kkl n GLY 58 N 2.92 0.74 3.79 5.54 0.00 0.60 -5.00 105.19 113.78 1kkl n GLY 58 Ca 0.11 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.71 2.70 -0.34 4.61 0.00 -0.67 -4.70 121.76 120.65 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 -3.26 0.09 0.00 0.00 0.00 0.00 23.12 19.95 1kkl s ALA 59 CO 0.00 -0.85 0.07 -2.00 0.00 0.00 0.00 175.76 172.98 1kkl s GLU 60 N -3.93 1.88 0.16 0.00 2.12 -1.26 -0.25 118.70 117.42 1kkl s GLU 60 Ca 0.65 -1.70 0.04 0.00 0.36 0.00 0.00 54.97 54.32 1kkl s GLU 60 Cb -0.18 -3.28 -0.04 0.00 0.26 0.00 0.00 34.13 30.90 1kkl s GLU 60 CO 0.35 -0.88 0.21 0.96 -0.54 0.00 0.00 175.26 175.36 1kkl s ILE 61 N 1.05 4.89 -0.16 -3.70 -0.00 -0.64 -4.64 121.20 118.01 1kkl s ILE 61 Ca 0.05 -0.90 -0.00 0.00 -0.00 0.00 0.00 60.65 59.80 1kkl s ILE 61 Cb -0.20 -3.52 0.03 0.00 -0.00 0.00 0.00 42.46 38.78 1kkl s ILE 61 CO -0.05 -0.11 -0.08 -0.89 -0.00 0.00 0.00 174.94 173.81 1kkl s THR 62 N -1.76 1.24 -0.22 8.37 2.01 -0.70 -1.71 115.64 122.87 1kkl s THR 62 Ca 0.33 -0.61 -0.12 0.00 0.31 0.00 0.00 61.69 61.60 1kkl s THR 62 Cb -0.10 -1.32 -0.05 0.00 0.01 0.00 0.00 72.50 71.04 1kkl s THR 62 CO 0.26 0.24 0.23 -0.63 -0.69 0.00 0.00 174.62 174.04 1kkl s ILE 63 N 1.59 5.32 0.12 1.82 1.01 -0.34 -0.78 121.20 129.94 1kkl s ILE 63 Ca 0.02 0.36 0.06 0.00 0.00 0.00 0.00 60.65 61.10 1kkl s ILE 63 Cb -0.14 -3.57 -0.04 0.00 0.01 0.00 0.00 42.46 38.72 1kkl s ILE 63 CO -0.08 0.34 -0.15 -0.94 0.00 0.00 0.00 174.94 174.11 1kkl s SER 64 N 0.89 2.08 -0.05 3.58 1.04 -0.20 -1.53 113.70 119.51 1kkl s SER 64 Ca 0.12 -0.80 -0.06 0.00 0.48 0.00 0.00 55.95 55.68 1kkl s SER 64 Cb -0.13 -0.08 0.01 0.00 0.10 0.00 0.00 66.02 65.92 1kkl s SER 64 CO 0.04 -0.12 0.17 0.00 0.98 0.00 0.00 173.24 174.31 1kkl s ALA 65 N -2.04 -0.41 -0.09 5.32 0.00 -1.21 0.32 121.76 123.66 1kkl s ALA 65 Ca 0.09 0.37 0.00 0.00 0.00 0.00 0.00 51.96 52.42 1kkl s ALA 65 Cb -0.05 -0.21 0.02 0.00 0.00 0.00 0.00 23.12 22.88 1kkl s ALA 65 CO 0.03 -0.11 -0.08 -1.12 0.00 0.00 0.00 175.76 174.49 1kkl s SER 66 N -0.19 1.86 0.00 0.00 0.01 -1.00 -4.86 113.70 109.52 1kkl s SER 66 Ca -0.03 -0.26 0.00 0.00 1.31 0.00 0.00 55.95 56.97 1kkl s SER 66 Cb -0.02 -0.75 0.00 0.00 0.21 0.00 0.00 66.02 65.45 1kkl s SER 66 CO 0.00 -0.07 0.00 0.61 0.41 0.00 0.00 173.24 174.19 1kkl n GLY 67 N 4.52 1.10 0.17 3.44 0.00 -1.26 -2.02 105.19 111.14 1kkl n GLY 67 Ca -0.17 -1.54 -0.06 0.00 0.00 0.00 0.00 46.02 44.26 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 -0.74 0.00 4.61 0.00 -1.97 -0.57 119.26 120.58 1kkl h ALA 68 Ca 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1kkl h ALA 68 Cb 0.00 0.57 0.00 0.00 0.00 0.00 0.00 17.79 18.36 1kkl h ALA 68 CO 0.00 -0.78 0.00 -0.40 0.00 0.00 0.00 179.25 178.07 1kkl n ASP 69 N -3.48 0.19 -0.13 0.00 5.68 -1.26 -4.42 116.55 113.13 1kkl n ASP 69 Ca -0.03 -1.19 -0.03 0.00 -0.50 0.00 0.00 54.79 53.04 1kkl n ASP 69 Cb 0.15 -0.09 -0.03 0.00 -1.14 0.00 0.00 41.12 40.00 1kkl n ASP 69 CO 0.00 0.00 0.00 1.21 -1.33 0.00 0.00 177.20 177.08 1kkl n GLU 70 N -0.28 -0.14 -0.18 0.11 2.13 -0.22 -0.46 120.64 121.60 1kkl n GLU 70 Ca 0.00 0.53 -0.10 0.00 0.66 0.00 0.00 57.16 58.25 1kkl n GLU 70 Cb 0.05 -0.78 0.01 0.00 0.27 0.00 0.00 31.44 30.98 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 0.99 -0.45 4.31 2.35 -1.83 -2.79 115.58 118.16 1kkl h ASN 71 Ca 0.05 -0.35 0.00 0.00 -0.55 0.00 0.00 56.30 55.45 1kkl h ASN 71 Cb 0.13 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 38.21 1kkl h ASN 71 CO -0.29 1.11 0.29 0.44 -1.65 0.00 0.00 177.43 177.33 1kkl h ASP 72 N 0.86 0.52 0.94 5.81 3.32 -1.10 -2.12 116.42 124.65 1kkl h ASP 72 Ca 0.14 -0.02 -0.05 0.00 0.02 0.00 0.00 57.03 57.12 1kkl h ASP 72 Cb 0.66 -0.13 0.01 0.00 0.22 0.00 0.00 39.33 40.09 1kkl h ASP 72 CO 0.05 0.38 -0.47 0.00 -1.72 0.00 0.00 179.24 177.48 1kkl h ALA 73 N 1.71 -1.34 -0.84 3.45 0.00 -0.82 -1.17 119.26 120.24 1kkl h ALA 73 Ca 0.17 -0.28 0.09 0.00 0.00 0.00 0.00 54.91 54.88 1kkl h ALA 73 Cb -0.06 0.52 -0.07 0.00 0.00 0.00 0.00 17.79 18.18 1kkl h ALA 73 CO -0.03 -1.25 0.50 -0.07 0.00 0.00 0.00 179.25 178.39 1kkl h LEU 74 N -1.29 0.73 -0.16 0.00 3.38 -1.33 0.13 115.31 116.78 1kkl h LEU 74 Ca -0.13 0.04 -0.01 0.00 0.09 0.00 0.00 57.88 57.87 1kkl h LEU 74 Cb 0.99 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.63 1kkl h LEU 74 CO 0.20 0.43 0.07 0.78 0.09 0.00 0.00 178.44 180.02 1kkl h ASN 75 N 0.85 0.21 -0.54 -0.43 2.35 -1.36 0.28 115.58 116.95 1kkl h ASN 75 Ca 0.40 -0.14 0.06 0.00 -0.55 0.00 0.00 56.30 56.07 1kkl h ASN 75 Cb 0.32 -0.05 -0.06 0.00 0.05 0.00 0.00 38.32 38.58 1kkl h ASN 75 CO -0.23 0.29 0.23 0.00 -1.65 0.00 0.00 177.43 176.08 1kkl h ALA 76 N 0.93 0.68 -0.06 -0.83 0.00 -0.48 0.15 119.26 119.65 1kkl h ALA 76 Ca 0.05 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 1kkl h ALA 76 Cb 0.14 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.91 1kkl h ALA 76 CO -0.01 -0.14 0.00 -0.07 0.00 0.00 0.00 179.25 179.03 1kkl h LEU 77 N 0.44 0.10 -0.66 0.00 3.38 -0.42 -1.49 115.31 116.66 1kkl h LEU 77 Ca 0.25 -0.29 0.08 0.00 0.09 0.00 0.00 57.88 58.02 1kkl h LEU 77 Cb 0.23 -0.03 -0.07 0.00 0.09 0.00 0.00 40.66 40.89 1kkl h LEU 77 CO -0.22 0.36 0.32 -0.08 0.09 0.00 0.00 178.44 178.91 1kkl h GLU 78 N -0.17 0.54 -0.78 1.13 4.81 -0.03 0.40 114.58 120.49 1kkl h GLU 78 Ca 0.02 -0.03 0.07 0.00 -0.13 0.00 0.00 59.36 59.29 1kkl h GLU 78 Cb 0.31 -0.12 -0.06 0.00 0.63 0.00 0.00 28.75 29.50 1kkl h GLU 78 CO 0.00 0.36 0.45 0.93 -0.73 0.00 0.00 179.01 180.02 1kkl h GLU 79 N 0.56 0.78 -0.63 1.92 5.08 -0.49 0.13 114.58 121.92 1kkl h GLU 79 Ca 0.32 -0.05 -0.08 0.00 -1.00 0.00 0.00 59.36 58.55 1kkl h GLU 79 Cb 0.31 -0.18 -0.03 0.00 0.50 0.00 0.00 28.75 29.36 1kkl h GLU 79 CO -0.25 0.51 0.10 1.15 -1.00 0.00 0.00 179.01 179.52 1kkl h THR 80 N 0.80 1.26 -0.95 1.13 2.02 0.18 0.65 112.91 118.00 1kkl h THR 80 Ca 0.36 -1.01 0.18 0.00 0.77 0.00 0.00 66.41 66.71 1kkl h THR 80 Cb 0.26 0.67 -0.08 0.00 -1.74 0.00 0.00 68.15 67.25 1kkl h THR 80 CO -0.21 0.38 0.60 0.24 0.37 0.00 0.00 175.52 176.90 1kkl h MET 81 N 0.97 0.62 0.00 6.66 2.07 0.24 0.33 114.93 125.83 1kkl h MET 81 Ca 0.19 -0.04 -0.05 0.00 -2.07 0.00 0.00 59.70 57.73 1kkl h MET 81 Cb 0.43 -0.14 -0.01 0.00 -1.87 0.00 0.00 31.60 30.01 1kkl h MET 81 CO 0.01 0.41 -0.73 1.63 1.07 0.00 0.00 176.91 179.31 1kkl n LYS 82 N -4.62 0.48 -0.50 1.72 5.02 -0.71 -1.17 118.16 118.39 1kkl n LYS 82 Ca 0.20 0.51 0.43 0.00 -2.02 0.00 0.00 58.31 57.44 1kkl n LYS 82 Cb 0.58 -1.68 0.78 0.00 -0.02 0.00 0.00 35.03 34.69 1kkl n LYS 82 CO 0.00 0.00 0.00 0.77 -0.52 0.00 0.00 177.40 177.65 1kkl h SER 83 N -1.00 0.01 -0.52 4.39 0.02 0.41 0.89 113.55 117.75 1kkl h SER 83 Ca -0.08 0.01 -0.11 0.00 -0.84 0.00 0.00 61.79 60.77 1kkl h SER 83 Cb 0.71 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 63.19 1kkl h SER 83 CO -0.05 -0.00 0.10 1.21 -1.14 0.00 0.00 176.83 176.95 1kkl n GLU 84 N -4.09 3.51 -2.37 3.45 4.07 0.12 -4.95 120.64 120.37 1kkl n GLU 84 Ca 0.34 -3.05 -0.08 0.00 -0.06 0.00 0.00 57.16 54.31 1kkl n GLU 84 Cb 1.60 -2.07 -0.01 0.00 -0.06 0.00 0.00 31.44 30.90 1kkl n GLU 84 CO 0.00 0.00 0.00 -2.13 -0.06 0.00 0.00 177.13 174.94 1kkl n ARG 85 N -0.22 -2.38 0.01 5.31 0.63 0.31 -4.85 116.66 115.47 1kkl n ARG 85 Ca 0.32 0.42 -0.21 0.00 -0.92 0.00 0.00 57.85 57.45 1kkl n ARG 85 Cb 1.17 -4.96 -0.14 0.00 0.45 0.00 0.00 32.46 28.98 1kkl n ARG 85 CO 0.00 0.00 0.00 -0.07 -2.51 0.00 0.00 177.63 175.05 1kkl h LEU 86 N 0.00 0.40 0.00 6.15 3.38 -1.34 -3.32 115.31 120.58 1kkl h LEU 86 Ca -0.20 -0.86 0.00 0.00 0.09 0.00 0.00 57.88 56.91 1kkl h LEU 86 Cb 1.11 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.73 1kkl h LEU 86 CO 0.24 1.62 0.00 0.61 0.09 0.00 0.00 178.44 181.00 1kkl n GLY 87 N 1.75 1.72 0.00 0.83 0.00 -0.67 -1.30 105.19 107.51 1kkl n GLY 87 Ca -0.25 -0.71 0.00 0.00 0.00 0.00 0.00 46.02 45.06 1kkl n GLY 87 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48