#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kkd n LYS 2 N 0.00 -2.26 0.00 2.89 0.00 -1.26 -4.95 118.16 112.58 1kkd n LYS 2 Ca 0.00 1.97 0.00 0.00 0.00 0.00 0.00 58.31 60.28 1kkd n LYS 2 Cb 0.00 -3.94 0.00 0.00 0.00 0.00 0.00 35.03 31.09 1kkd n LYS 2 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 1kkd n LEU 3 N 0.49 0.00 -4.58 3.14 0.00 -1.26 -5.02 117.00 109.77 1kkd n LEU 3 Ca 0.02 0.00 -0.24 0.00 0.00 0.00 0.00 56.01 55.78 1kkd n LEU 3 Cb 0.32 0.19 -0.08 0.00 0.00 0.00 0.00 43.42 43.86 1kkd n LEU 3 CO 0.37 -0.19 1.38 -0.70 0.00 0.00 0.00 177.39 178.24 1kkd s GLU 4 N -0.46 2.12 0.96 1.96 2.12 -1.26 -4.91 118.70 119.23 1kkd s GLU 4 Ca 0.00 -0.88 -0.15 0.00 0.36 0.00 0.00 54.97 54.30 1kkd s GLU 4 Cb 0.00 -5.15 0.18 0.00 0.26 0.00 0.00 34.13 29.42 1kkd s GLU 4 CO 0.00 -4.37 1.23 -0.48 -0.54 0.00 0.00 175.26 171.10 1kkd s LEU 5 N 12.69 2.26 -0.48 2.70 2.34 -1.26 -4.51 118.68 132.41 1kkd s LEU 5 Ca 0.73 0.54 -0.35 0.00 0.06 0.00 0.00 54.13 55.11 1kkd s LEU 5 Cb -0.03 -2.68 0.05 0.00 -0.56 0.00 0.00 46.19 42.98 1kkd s LEU 5 CO 0.14 -2.74 0.66 1.07 -1.06 0.00 0.00 176.35 174.42 1kkd n THR 6 N -3.82 -4.48 0.00 5.48 5.66 -1.26 -4.58 114.28 111.28 1kkd n THR 6 Ca 0.12 0.14 0.00 0.00 -3.05 0.00 0.00 64.05 61.26 1kkd n THR 6 Cb 0.60 -3.82 0.00 0.00 -1.55 0.00 0.00 70.33 65.56 1kkd n THR 6 CO 0.00 0.00 0.00 0.29 -3.05 0.00 0.00 175.07 172.31 1kkd n LYS 7 N -0.38 0.00 0.00 1.09 5.02 -1.26 -4.74 118.16 117.89 1kkd n LYS 7 Ca -0.09 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.20 1kkd n LYS 7 Cb 0.67 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.68 1kkd n LYS 7 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1kkd n ALA 8 N 2.05 1.33 -3.76 7.82 0.00 -1.26 -4.96 120.51 121.73 1kkd n ALA 8 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.17 1kkd n ALA 8 Cb 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19.45 19.46 1kkd n ALA 8 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1kkd n GLU 9 N -2.19 -1.23 -2.99 0.00 1.02 -1.26 -2.36 120.64 111.63 1kkd n GLU 9 Ca 0.00 0.68 -0.20 0.00 -0.02 0.00 0.00 57.16 57.61 1kkd n GLU 9 Cb 0.00 -2.90 0.01 0.00 -0.02 0.00 0.00 31.44 28.53 1kkd n GLU 9 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1kkd n LYS 10 N -3.17 -1.09 -0.53 3.49 5.02 -1.26 -4.43 118.16 116.20 1kkd n LYS 10 Ca -0.22 0.66 0.07 0.00 -2.02 0.00 0.00 58.31 56.80 1kkd n LYS 10 Cb 0.64 -1.33 -0.02 0.00 -0.02 0.00 0.00 35.03 34.29 1kkd n LYS 10 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1kkd n HIS 11 N -1.06 -1.34 -0.50 2.13 8.25 -1.00 -4.77 115.22 116.93 1kkd n HIS 11 Ca -0.14 0.68 0.00 0.00 -0.26 0.00 0.00 57.72 58.01 1kkd n HIS 11 Cb 0.44 -1.22 0.00 0.00 1.12 0.00 0.00 29.99 30.33 1kkd n HIS 11 CO 0.00 0.00 0.00 1.55 0.64 0.00 0.00 176.34 178.53 1kkd n VAL 12 N -2.61 0.35 -1.57 1.59 3.14 -1.26 -4.86 118.33 113.12 1kkd n VAL 12 Ca -0.00 -0.43 -0.34 0.00 -2.96 0.00 0.00 64.34 60.60 1kkd n VAL 12 Cb 0.24 0.97 -0.07 0.00 -1.06 0.00 0.00 33.84 33.92 1kkd n VAL 12 CO 0.00 0.00 0.00 1.41 -6.46 0.00 0.00 176.83 171.78 1kkd n HIS 13 N -0.18 2.08 -3.01 1.45 -0.00 -1.26 -4.38 115.22 109.92 1kkd n HIS 13 Ca 0.00 -1.44 -0.01 0.00 -0.00 0.00 0.00 57.72 56.27 1kkd n HIS 13 Cb 0.30 -2.13 -0.00 0.00 -0.00 0.00 0.00 29.99 28.16 1kkd n HIS 13 CO 0.00 0.00 0.00 -1.71 -0.00 0.00 0.00 176.34 174.63 1kkd n ASN 14 N 11.70 -6.49 -3.50 0.41 5.15 -1.26 -4.86 115.26 116.40 1kkd n ASN 14 Ca 0.47 0.83 -0.37 0.00 -0.60 0.00 0.00 54.58 54.91 1kkd n ASN 14 Cb 0.44 -2.70 0.00 0.00 -0.53 0.00 0.00 39.78 36.99 1kkd n ASN 14 CO 0.00 0.00 0.00 0.33 1.40 0.00 0.00 177.26 178.99 1kkd n PHE 15 N 1.50 3.05 -3.63 1.20 7.35 -1.26 -4.89 117.46 120.79 1kkd n PHE 15 Ca -0.04 -2.96 -0.25 0.00 -0.76 0.00 0.00 57.45 53.44 1kkd n PHE 15 Cb 0.30 -1.01 0.01 0.00 0.35 0.00 0.00 39.48 39.12 1kkd n PHE 15 CO 0.00 0.00 0.00 -1.33 -0.76 0.00 0.00 176.76 174.67 1kkd n MET 16 N 0.07 -1.45 0.00 -4.13 2.81 -1.26 -4.83 117.12 108.33 1kkd n MET 16 Ca 0.40 0.76 0.00 0.00 -1.81 0.00 0.00 57.70 57.05 1kkd n MET 16 Cb 0.30 -1.97 0.00 0.00 -0.71 0.00 0.00 33.22 30.84 1kkd n MET 16 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1kkd n MET 17 N -2.11 0.00 -3.72 0.03 0.00 -1.26 -5.06 117.12 105.00 1kkd n MET 17 Ca -0.27 0.00 -0.26 0.00 0.00 0.00 0.00 57.70 57.17 1kkd n MET 17 Cb 0.63 -0.03 0.03 0.00 0.00 0.00 0.00 33.22 33.85 1kkd n MET 17 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 175.97 175.72 1kkd n ASP 18 N -2.40 -3.09 0.00 3.17 8.00 -1.26 -4.87 116.55 116.10 1kkd n ASP 18 Ca 0.00 -0.94 0.00 0.00 0.71 0.00 0.00 54.79 54.56 1kkd n ASP 18 Cb 0.00 -3.61 0.00 0.00 -0.02 0.00 0.00 41.12 37.49 1kkd n ASP 18 CO 0.00 0.00 0.00 0.41 -0.39 0.00 0.00 177.20 177.22 1kkd n THR 19 N -4.19 0.00 -2.72 -3.53 -1.04 -1.26 -4.49 114.28 97.04 1kkd n THR 19 Ca -0.20 1.17 -0.08 0.00 -2.04 0.00 0.00 64.05 62.91 1kkd n THR 19 Cb 0.64 -1.63 0.08 0.00 -1.82 0.00 0.00 70.33 67.60 1kkd n THR 19 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1kkd n GLN 20 N -2.04 0.76 -0.00 -2.82 10.64 -1.26 -4.92 117.38 117.74 1kkd n GLN 20 Ca 0.00 -1.61 0.10 0.00 -1.83 0.00 0.00 57.00 53.66 1kkd n GLN 20 Cb 0.00 -0.94 -0.13 0.00 -0.86 0.00 0.00 30.24 28.31 1kkd n GLN 20 CO 0.00 0.00 0.00 1.47 -1.83 0.00 0.00 177.06 176.70 1kkd n LEU 21 N 0.77 0.69 -1.31 2.61 -0.00 -1.26 -4.45 117.00 114.05 1kkd n LEU 21 Ca 0.05 -0.36 -0.00 0.00 -0.00 0.00 0.00 56.01 55.70 1kkd n LEU 21 Cb 0.69 0.00 -0.01 0.00 -0.00 0.00 0.00 43.42 44.10 1kkd n LEU 21 CO 0.00 0.17 0.17 1.07 -0.00 0.00 0.00 177.39 178.80 1kkd n THR 22 N -1.69 0.00 -1.82 1.47 5.66 -1.26 -5.11 114.28 111.52 1kkd n THR 22 Ca 0.02 -0.63 -0.40 0.00 -3.05 0.00 0.00 64.05 59.99 1kkd n THR 22 Cb 0.38 0.81 0.02 0.00 -1.55 0.00 0.00 70.33 69.99 1kkd n THR 22 CO 0.00 0.00 0.00 -1.59 -3.05 0.00 0.00 175.07 170.43 1kkd s LYS 23 N 0.00 3.68 0.16 1.09 -2.85 -1.26 -5.02 119.74 115.54 1kkd s LYS 23 Ca 0.21 2.38 0.07 0.00 -1.00 0.00 0.00 55.97 57.63 1kkd s LYS 23 Cb 0.24 -2.64 -0.04 0.00 -2.06 0.00 0.00 37.83 33.33 1kkd s LYS 23 CO -0.11 -0.81 -0.15 -0.98 0.10 0.00 0.00 175.35 173.40 1kkd s ARG 24 N -2.46 1.18 -0.78 1.78 1.70 -1.26 -4.73 118.95 114.38 1kkd s ARG 24 Ca 0.61 -1.41 -0.10 0.00 -0.47 0.00 0.00 55.73 54.37 1kkd s ARG 24 Cb -0.43 -1.04 0.10 0.00 -0.57 0.00 0.00 34.95 33.00 1kkd s ARG 24 CO 0.55 0.19 0.25 0.28 -1.08 0.00 0.00 175.30 175.49 1kkd n VAL 25 N 0.12 -0.02 0.00 4.99 0.31 -1.26 0.19 118.33 122.65 1kkd n VAL 25 Ca -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.21 1kkd n VAL 25 Cb 0.58 -0.25 0.00 0.00 -0.91 0.00 0.00 33.84 33.27 1kkd n VAL 25 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 1kkd n LYS 26 N -3.14 0.00 -0.43 5.55 4.01 -1.26 -3.68 118.16 119.21 1kkd n LYS 26 Ca 0.05 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.85 1kkd n LYS 26 Cb 0.48 0.00 0.00 0.00 -0.51 0.00 0.00 35.03 35.00 1kkd n LYS 26 CO 0.00 0.00 0.00 -1.71 -1.11 0.00 0.00 177.40 174.58 1kkd n ASN 27 N 2.02 -0.88 0.00 4.39 2.85 0.50 -4.79 115.26 119.35 1kkd n ASN 27 Ca 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.47 1kkd n ASN 27 Cb 0.00 -0.44 0.00 0.00 1.24 0.00 0.00 39.78 40.58 1kkd n ASN 27 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1kkd n ALA 28 N 1.68 0.00 -0.05 5.20 0.00 -1.26 -4.84 120.51 121.25 1kkd n ALA 28 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 53.44 53.23 1kkd n ALA 28 Cb 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.32 1kkd n ALA 28 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1kkd h ALA 29 N 0.00 0.29 -0.94 0.00 0.00 -1.87 -3.47 119.26 113.27 1kkd h ALA 29 Ca 0.00 -1.22 0.00 0.00 0.00 0.00 0.00 54.91 53.69 1kkd h ALA 29 Cb 0.00 0.66 0.00 0.00 0.00 0.00 0.00 17.79 18.45 1kkd h ALA 29 CO 0.00 0.88 0.00 0.00 0.00 0.00 0.00 179.25 180.13 1kkd n ALA 30 N -3.19 0.00 -2.21 0.00 0.00 -1.24 0.11 120.51 113.99 1kkd n ALA 30 Ca -0.30 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.17 1kkd n ALA 30 Cb 0.82 0.00 0.03 0.00 0.00 0.00 0.00 19.45 20.30 1kkd n ALA 30 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1kkd n ASN 31 N 1.96 0.71 -2.12 0.00 5.03 -1.26 -4.96 115.26 114.62 1kkd n ASN 31 Ca 0.00 -2.14 -0.04 0.00 0.87 0.00 0.00 54.58 53.27 1kkd n ASN 31 Cb 0.00 -0.28 -0.01 0.00 -1.02 0.00 0.00 39.78 38.48 1kkd n ASN 31 CO 0.00 0.00 0.00 1.33 -1.83 0.00 0.00 177.26 176.76 1kkd n VAL 32 N 0.15 -0.13 -1.53 2.41 0.24 0.31 0.23 118.33 120.02 1kkd n VAL 32 Ca 0.05 0.00 -0.13 0.00 -2.04 0.00 0.00 64.34 62.22 1kkd n VAL 32 Cb 0.93 -0.47 -0.05 0.00 -1.47 0.00 0.00 33.84 32.79 1kkd n VAL 32 CO 0.00 0.00 0.00 -0.11 -2.14 0.00 0.00 176.83 174.58 1kkd n LEU 33 N -2.23 -1.00 0.00 1.34 7.94 -1.26 -4.44 117.00 117.35 1kkd n LEU 33 Ca -0.04 0.31 0.00 0.00 -1.11 0.00 0.00 56.01 55.17 1kkd n LEU 33 Cb 0.42 -2.03 0.00 0.00 0.53 0.00 0.00 43.42 42.34 1kkd n LEU 33 CO 0.05 -0.62 0.00 -1.14 -1.11 0.00 0.00 177.39 174.57 1kkd n ARG 34 N -2.01 0.00 -2.74 1.96 0.63 0.63 -5.06 116.66 110.07 1kkd n ARG 34 Ca -0.14 0.00 -0.08 0.00 -0.92 0.00 0.00 57.85 56.71 1kkd n ARG 34 Cb 0.46 0.00 0.04 0.00 0.45 0.00 0.00 32.46 33.41 1kkd n ARG 34 CO 0.00 0.00 0.00 -1.91 -2.51 0.00 0.00 177.63 173.21 1kkd n GLU 35 N -2.52 -3.01 -0.46 -0.14 2.13 0.62 -4.91 120.64 112.35 1kkd n GLU 35 Ca 0.00 0.35 -0.07 0.00 0.66 0.00 0.00 57.16 58.10 1kkd n GLU 35 Cb 0.00 -3.92 0.09 0.00 0.27 0.00 0.00 31.44 27.88 1kkd n GLU 35 CO 0.00 0.00 0.00 2.41 -0.41 0.00 0.00 177.13 179.13 1kkd n THR 36 N -2.80 1.71 -1.92 6.31 -1.04 -1.26 -2.58 114.28 112.70 1kkd n THR 36 Ca -0.07 -0.72 0.00 0.00 -2.04 0.00 0.00 64.05 61.22 1kkd n THR 36 Cb 0.55 -0.71 0.00 0.00 -1.82 0.00 0.00 70.33 68.35 1kkd n THR 36 CO 0.00 0.00 0.00 0.79 -0.64 0.00 0.00 175.07 175.22 1kkd n TRP 37 N -0.07 0.00 0.00 -1.42 7.02 -1.26 -4.56 117.44 117.15 1kkd n TRP 37 Ca 0.21 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.69 1kkd n TRP 37 Cb 0.90 0.01 0.00 0.00 -2.42 0.00 0.00 31.31 29.79 1kkd n TRP 37 CO 0.00 0.00 0.00 1.28 -2.02 0.00 0.00 177.69 176.95 1kkd n LEU 38 N 0.00 0.00 -0.09 -0.99 4.32 -1.18 -4.88 117.00 114.18 1kkd n LEU 38 Ca 0.00 0.00 -0.15 0.00 -0.02 0.00 0.00 56.01 55.84 1kkd n LEU 38 Cb 0.65 0.00 -0.14 0.00 -1.62 0.00 0.00 43.42 42.31 1kkd n LEU 38 CO 0.00 0.00 -1.13 2.30 -1.22 0.00 0.00 177.39 177.34 1kkd n ILE 39 N -1.07 1.51 -1.94 -0.08 -5.35 -1.06 -5.08 119.36 106.28 1kkd n ILE 39 Ca 0.00 -0.70 0.09 0.00 -0.27 0.00 0.00 62.75 61.86 1kkd n ILE 39 Cb 0.00 -1.09 -0.02 0.00 -1.74 0.00 0.00 39.64 36.79 1kkd n ILE 39 CO 0.00 0.00 0.00 -1.22 -1.76 0.00 0.00 176.55 173.57 1kkd n TYR 40 N -3.09 -2.64 -3.84 4.28 4.01 -1.26 -4.74 117.16 109.88 1kkd n TYR 40 Ca -0.37 0.82 -0.29 0.00 -0.16 0.00 0.00 57.90 57.90 1kkd n TYR 40 Cb 1.06 -1.43 -0.16 0.00 -0.31 0.00 0.00 39.34 38.50 1kkd n TYR 40 CO 0.00 0.00 0.00 0.15 -0.46 0.00 0.00 176.86 176.55 1kkd s LYS 41 N -1.19 1.15 -0.34 -0.72 3.01 -1.26 -4.93 119.74 115.46 1kkd s LYS 41 Ca 0.00 -0.81 -0.04 0.00 -1.01 0.00 0.00 55.97 54.11 1kkd s LYS 41 Cb 0.00 -2.36 0.19 0.00 -1.01 0.00 0.00 37.83 34.64 1kkd s LYS 41 CO 0.00 -0.67 0.92 1.21 0.51 0.00 0.00 175.35 177.32 1kkd s ASN 42 N 1.58 -0.70 -0.93 2.83 2.47 -1.26 -4.94 114.94 113.99 1kkd s ASN 42 Ca -0.02 -0.31 -0.12 0.00 0.42 0.00 0.00 52.86 52.84 1kkd s ASN 42 Cb -0.18 0.95 0.12 0.00 -1.45 0.00 0.00 41.25 40.69 1kkd s ASN 42 CO -0.09 -0.08 0.29 1.07 -3.72 0.00 0.00 177.10 174.57 1kkd n THR 43 N 4.05 0.00 -1.62 -5.21 5.66 -1.26 -4.72 114.28 111.18 1kkd n THR 43 Ca 0.07 0.00 -0.43 0.00 -3.05 0.00 0.00 64.05 60.64 1kkd n THR 43 Cb 0.61 -0.25 -0.03 0.00 -1.55 0.00 0.00 70.33 69.11 1kkd n THR 43 CO 0.00 0.00 0.00 2.29 -3.05 0.00 0.00 175.07 174.31 1kkd n LYS 44 N -3.25 2.21 -4.07 1.09 2.85 -1.26 -2.09 118.16 113.64 1kkd n LYS 44 Ca 0.06 0.67 -0.28 0.00 -1.05 0.00 0.00 58.31 57.71 1kkd n LYS 44 Cb 0.47 -3.18 -0.04 0.00 -0.65 0.00 0.00 35.03 31.63 1kkd n LYS 44 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 177.40 178.63 1kkd n LEU 45 N 10.60 -1.75 -3.10 -5.58 4.77 -1.26 0.16 117.00 120.84 1kkd n LEU 45 Ca 0.27 -1.11 -0.13 0.00 -0.03 0.00 0.00 56.01 55.01 1kkd n LEU 45 Cb 0.44 -1.99 -0.02 0.00 -2.33 0.00 0.00 43.42 39.51 1kkd n LEU 45 CO 0.67 0.46 -0.05 0.55 -1.33 0.00 0.00 177.39 177.69 1kkd n VAL 46 N -4.48 -0.05 -0.83 4.08 3.14 -0.89 -4.28 118.33 115.02 1kkd n VAL 46 Ca -0.30 0.00 0.11 0.00 -2.96 0.00 0.00 64.34 61.19 1kkd n VAL 46 Cb 0.68 -0.24 -0.04 0.00 -1.06 0.00 0.00 33.84 33.18 1kkd n VAL 46 CO 0.00 0.00 0.00 1.17 -6.46 0.00 0.00 176.83 171.54 1kkd n LYS 47 N -2.98 -1.83 -1.55 1.45 3.00 0.42 -4.82 118.16 111.84 1kkd n LYS 47 Ca 0.03 1.39 -0.38 0.00 -0.00 0.00 0.00 58.31 59.35 1kkd n LYS 47 Cb 0.49 -2.17 0.05 0.00 0.00 0.00 0.00 35.03 33.40 1kkd n LYS 47 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 1kkd n LYS 48 N -3.52 0.72 -0.49 1.64 5.02 -1.26 -4.93 118.16 115.35 1kkd n LYS 48 Ca -0.03 0.28 -0.29 0.00 -2.02 0.00 0.00 58.31 56.26 1kkd n LYS 48 Cb 0.39 -1.97 0.23 0.00 -0.02 0.00 0.00 35.03 33.66 1kkd n LYS 48 CO 0.00 0.00 0.00 0.44 -0.52 0.00 0.00 177.40 177.32 1kkd n ILE 49 N -1.73 0.00 -3.41 -0.18 -5.35 -1.26 -4.91 119.36 102.52 1kkd n ILE 49 Ca 0.13 -0.30 -0.44 0.00 -0.27 0.00 0.00 62.75 61.88 1kkd n ILE 49 Cb 0.47 -0.81 -0.02 0.00 -1.74 0.00 0.00 39.64 37.54 1kkd n ILE 49 CO 0.00 0.00 0.00 1.51 -1.76 0.00 0.00 176.55 176.30 1kkd s ASP 50 N -2.28 6.83 0.26 7.28 -4.77 -1.26 -4.88 116.67 117.84 1kkd s ASP 50 Ca 0.61 -3.33 -0.02 0.00 -3.30 0.00 0.00 52.55 46.51 1kkd s ASP 50 Cb -0.17 -2.14 0.52 0.00 -1.09 0.00 0.00 42.92 40.04 1kkd s ASP 50 CO 0.61 -0.35 1.73 1.12 0.70 0.00 0.00 175.17 178.98 1kkd h HIS 51 N 6.88 0.59 -0.15 2.11 2.07 -2.00 -3.42 115.15 121.23 1kkd h HIS 51 Ca 0.14 0.04 0.27 0.00 -2.85 0.00 0.00 60.37 57.97 1kkd h HIS 51 Cb 0.91 -0.14 -0.21 0.00 2.57 0.00 0.00 27.41 30.55 1kkd h HIS 51 CO 0.82 0.07 0.21 0.00 -3.07 0.00 0.00 177.93 175.97 1kkd s ALA 52 N -5.99 -3.82 -0.20 6.11 0.00 -1.26 -5.05 121.76 111.55 1kkd s ALA 52 Ca -0.12 1.33 -0.08 0.00 0.00 0.00 0.00 51.96 53.09 1kkd s ALA 52 Cb 0.22 -2.62 0.01 0.00 0.00 0.00 0.00 23.12 20.73 1kkd s ALA 52 CO 0.77 -1.57 0.17 1.17 0.00 0.00 0.00 175.76 176.30 1kkd n LYS 53 N 5.44 -1.61 -0.45 0.00 3.00 -1.26 -4.90 118.16 118.37 1kkd n LYS 53 Ca -0.06 1.55 0.05 0.00 -0.00 0.00 0.00 58.31 59.85 1kkd n LYS 53 Cb 0.55 -2.78 0.20 0.00 0.00 0.00 0.00 35.03 33.01 1kkd n LYS 53 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.40 178.95 1kkd n VAL 54 N 0.74 2.23 -3.13 3.15 3.14 -1.26 -4.81 118.33 118.39 1kkd n VAL 54 Ca -0.00 -2.38 -0.01 0.00 -2.96 0.00 0.00 64.34 58.98 1kkd n VAL 54 Cb 0.40 -0.27 -0.01 0.00 -1.06 0.00 0.00 33.84 32.90 1kkd n VAL 54 CO 0.00 0.00 0.00 -0.13 -6.46 0.00 0.00 176.83 170.24 1kkd s ARG 55 N -3.00 0.86 -0.99 1.45 3.00 -1.26 -5.03 118.95 113.98 1kkd s ARG 55 Ca 0.39 -0.47 -0.08 0.00 0.00 0.00 0.00 55.73 55.57 1kkd s ARG 55 Cb 0.34 0.02 -0.16 0.00 0.00 0.00 0.00 34.95 35.16 1kkd s ARG 55 CO 0.03 -1.22 3.22 0.36 0.00 0.00 0.00 175.30 177.69 1kkd n LYS 56 N 4.10 3.05 0.00 3.54 2.85 -1.26 -4.63 118.16 125.82 1kkd n LYS 56 Ca 0.13 -1.75 0.00 0.00 -1.05 0.00 0.00 58.31 55.64 1kkd n LYS 56 Cb 0.56 -2.49 0.00 0.00 -0.65 0.00 0.00 35.03 32.46 1kkd n LYS 56 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 1kkd n HIS 57 N 3.13 0.00 -1.79 5.58 8.25 -1.26 -4.96 115.22 124.17 1kkd n HIS 57 Ca 0.65 0.00 -0.36 0.00 -0.26 0.00 0.00 57.72 57.75 1kkd n HIS 57 Cb 0.50 0.00 -0.05 0.00 1.12 0.00 0.00 29.99 31.56 1kkd n HIS 57 CO 0.00 0.00 0.00 1.04 0.64 0.00 0.00 176.34 178.02 1kkd n GLN 58 N 0.00 1.82 0.00 -0.41 6.02 -1.26 -4.54 117.38 119.01 1kkd n GLN 58 Ca 0.00 -2.35 0.00 0.00 -0.01 0.00 0.00 57.00 54.64 1kkd n GLN 58 Cb 0.00 -3.40 0.00 0.00 1.02 0.00 0.00 30.24 27.86 1kkd n GLN 58 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1kkd n ARG 59 N 7.73 0.00 -4.01 -1.09 1.74 -1.26 -5.17 116.66 114.60 1kkd n ARG 59 Ca 0.47 0.00 -0.12 0.00 -0.77 0.00 0.00 57.85 57.43 1kkd n ARG 59 Cb 0.44 0.00 -0.03 0.00 -1.02 0.00 0.00 32.46 31.85 1kkd n ARG 59 CO 0.00 0.00 0.00 -1.59 -1.52 0.00 0.00 177.63 174.52 1kkd s LYS 60 N 0.00 1.94 -0.25 5.56 0.00 -1.26 -4.89 119.74 120.84 1kkd s LYS 60 Ca 0.00 -1.61 -0.28 0.00 0.00 0.00 0.00 55.97 54.08 1kkd s LYS 60 Cb 0.00 0.49 -0.04 0.00 0.00 0.00 0.00 37.83 38.29 1kkd s LYS 60 CO 0.00 -0.83 1.96 -0.59 0.00 0.00 0.00 175.35 175.88 1kkd s PHE 61 N -3.01 1.55 0.48 1.78 -0.71 -1.26 -4.81 117.98 111.99 1kkd s PHE 61 Ca 0.26 0.50 0.34 0.00 -1.04 0.00 0.00 56.93 56.98 1kkd s PHE 61 Cb -0.02 -4.04 1.46 0.00 -1.21 0.00 0.00 43.02 39.21 1kkd s PHE 61 CO 0.16 -3.59 1.68 1.37 -1.34 0.00 0.00 175.22 173.51 1kkd h LEU 62 N 13.77 0.18 -8.05 -1.99 -0.00 -2.03 -3.40 115.31 113.79 1kkd h LEU 62 Ca -0.38 0.07 -0.63 0.00 -0.00 0.00 0.00 57.88 56.95 1kkd h LEU 62 Cb 1.20 0.05 -0.06 0.00 -0.00 0.00 0.00 40.66 41.85 1kkd h LEU 62 CO 0.99 -0.06 1.54 1.67 -0.00 0.00 0.00 178.44 182.59 1kkd n GLN 63 N -4.42 0.09 -1.19 0.17 7.27 -1.26 -3.43 117.38 114.60 1kkd n GLN 63 Ca 0.34 0.01 0.00 0.00 0.07 0.00 0.00 57.00 57.42 1kkd n GLN 63 Cb 1.41 -1.61 0.00 0.00 2.41 0.00 0.00 30.24 32.45 1kkd n GLN 63 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1kkd n ALA 64 N 9.30 -2.45 -1.95 1.69 0.00 -1.26 -5.11 120.51 120.73 1kkd n ALA 64 Ca 0.59 0.00 0.00 0.00 0.00 0.00 0.00 53.44 54.03 1kkd n ALA 64 Cb 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.47 1kkd n ALA 64 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 1kkd n ILE 65 N 0.21 0.00 -2.70 0.00 5.41 -1.22 -4.86 119.36 116.20 1kkd n ILE 65 Ca 0.00 0.00 -0.43 0.00 1.00 0.00 0.00 62.75 63.32 1kkd n ILE 65 Cb 0.00 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 38.93 1kkd n ILE 65 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 176.55 178.12 1kkd n HIS 66 N 0.00 4.76 -1.26 1.39 -0.00 -1.26 -4.92 115.22 113.92 1kkd n HIS 66 Ca 0.00 -3.03 0.04 0.00 0.46 0.00 0.00 57.72 55.19 1kkd n HIS 66 Cb 0.00 -2.48 -0.01 0.00 -0.12 0.00 0.00 29.99 27.39 1kkd n HIS 66 CO 0.00 0.00 0.00 1.04 0.46 0.00 0.00 176.34 177.84 1kkd n GLN 67 N 7.37 -0.57 -3.79 1.57 1.13 -1.26 -4.98 117.38 116.84 1kkd n GLN 67 Ca 0.45 0.38 -0.09 0.00 -1.94 0.00 0.00 57.00 55.80 1kkd n GLN 67 Cb 0.45 -0.70 -0.03 0.00 0.11 0.00 0.00 30.24 30.07 1kkd n GLN 67 CO 0.00 0.00 0.00 -0.48 -1.44 0.00 0.00 177.06 175.14 1kkd s LEU 68 N 0.00 -0.08 0.52 1.08 0.05 -1.26 -5.02 118.68 113.97 1kkd s LEU 68 Ca 0.00 -0.55 -0.18 0.00 0.05 0.00 0.00 54.13 53.45 1kkd s LEU 68 Cb 0.00 2.35 -0.14 0.00 -2.05 0.00 0.00 46.19 46.35 1kkd s LEU 68 CO 0.00 -1.17 -0.03 0.54 -0.55 0.00 0.00 176.35 175.14 1kkd n ARG 69 N -0.40 0.07 -2.41 1.48 5.12 -1.26 -4.21 116.66 115.06 1kkd n ARG 69 Ca -0.07 0.03 -0.01 0.00 -1.93 0.00 0.00 57.85 55.86 1kkd n ARG 69 Cb 0.61 -1.10 -0.01 0.00 -1.16 0.00 0.00 32.46 30.80 1kkd n ARG 69 CO 0.00 0.00 0.00 0.43 -1.93 0.00 0.00 177.63 176.13 1kkd n SER 70 N 2.21 -4.83 -3.28 0.55 7.64 -1.26 -4.80 113.62 109.84 1kkd n SER 70 Ca 0.08 1.09 -0.38 0.00 1.01 0.00 0.00 58.87 60.67 1kkd n SER 70 Cb 0.47 -4.33 -0.03 0.00 -1.01 0.00 0.00 64.21 59.31 1kkd n SER 70 CO 0.00 0.00 0.00 0.52 -3.01 0.00 0.00 175.04 172.55 1kkd n VAL 71 N 0.78 4.47 -1.24 0.44 0.31 -1.26 -4.83 118.33 117.00 1kkd n VAL 71 Ca -0.10 -2.95 0.00 0.00 -0.01 0.00 0.00 64.34 61.28 1kkd n VAL 71 Cb 0.16 -2.45 0.00 0.00 -0.91 0.00 0.00 33.84 30.63 1kkd n VAL 71 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 1kkd n LYS 72 N 3.07 -3.55 -1.37 5.55 4.76 -1.26 -4.85 118.16 120.51 1kkd n LYS 72 Ca 0.73 2.62 -0.40 0.00 -2.87 0.00 0.00 58.31 58.39 1kkd n LYS 72 Cb 0.27 -2.93 0.02 0.00 -1.84 0.00 0.00 35.03 30.54 1kkd n LYS 72 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1kkd n MET 73 N -0.60 0.27 -4.57 1.97 0.00 -1.26 -4.99 117.12 107.93 1kkd n MET 73 Ca 0.00 0.10 -0.26 0.00 0.00 0.00 0.00 57.70 57.54 1kkd n MET 73 Cb 0.00 -1.32 -0.11 0.00 0.00 0.00 0.00 33.22 31.80 1kkd n MET 73 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 175.97 174.76 1kkd s GLU 74 N -1.45 1.88 1.06 3.17 0.41 -1.26 -5.12 118.70 117.38 1kkd s GLU 74 Ca 0.62 -2.05 -0.21 0.00 -0.41 0.00 0.00 54.97 52.92 1kkd s GLU 74 Cb -0.53 -1.47 -0.02 0.00 -1.78 0.00 0.00 34.13 30.34 1kkd s GLU 74 CO 0.60 -0.07 -0.53 0.00 -0.49 0.00 0.00 175.26 174.78 1kkd n GLN 75 N -0.89 -0.87 -1.50 1.61 10.64 -1.26 -4.92 117.38 120.19 1kkd n GLN 75 Ca -0.04 -0.24 -0.31 0.00 -1.83 0.00 0.00 57.00 54.57 1kkd n GLN 75 Cb 0.67 -1.44 0.06 0.00 -0.86 0.00 0.00 30.24 28.67 1kkd n GLN 75 CO 0.00 0.00 0.00 -0.98 -1.83 0.00 0.00 177.06 174.25 1kkd s ARG 76 N -2.89 2.72 1.20 2.61 1.70 -1.26 -5.01 118.95 118.01 1kkd s ARG 76 Ca 0.48 1.07 -0.17 0.00 -0.47 0.00 0.00 55.73 56.64 1kkd s ARG 76 Cb -0.06 -1.96 0.23 0.00 -0.57 0.00 0.00 34.95 32.59 1kkd s ARG 76 CO 0.67 -1.28 0.49 0.36 -1.08 0.00 0.00 175.30 174.47 1kkd n LYS 77 N -3.16 -2.71 0.00 3.89 2.85 -1.26 -4.90 118.16 112.87 1kkd n LYS 77 Ca 0.08 -0.78 0.00 0.00 -1.05 0.00 0.00 58.31 56.56 1kkd n LYS 77 Cb 0.53 -1.81 0.00 0.00 -0.65 0.00 0.00 35.03 33.10 1kkd n LYS 77 CO 0.00 0.00 0.00 1.47 -0.05 0.00 0.00 177.40 178.82 1kkd n LEU 78 N -3.30 0.00 -1.92 -5.58 -0.00 -1.26 -4.94 117.00 100.00 1kkd n LEU 78 Ca 0.05 0.00 -0.19 0.00 -0.00 0.00 0.00 56.01 55.87 1kkd n LEU 78 Cb 0.55 0.00 0.10 0.00 -0.00 0.00 0.00 43.42 44.07 1kkd n LEU 78 CO 0.46 -0.00 1.13 -3.20 -0.00 0.00 0.00 177.39 175.77 1kkd n ASN 79 N -0.55 4.59 -1.11 1.45 2.85 -1.26 -5.01 115.26 116.21 1kkd n ASN 79 Ca 0.00 -3.19 0.15 0.00 -0.11 0.00 0.00 54.58 51.43 1kkd n ASN 79 Cb 0.00 -0.82 -0.04 0.00 1.24 0.00 0.00 39.78 40.15 1kkd n ASN 79 CO 0.00 0.00 0.00 -0.67 -2.11 0.00 0.00 177.26 174.48 1kkd n ASP 80 N -0.49 -6.63 -1.17 1.20 -0.08 -1.26 -5.05 116.55 103.08 1kkd n ASP 80 Ca 0.42 0.57 0.00 0.00 -1.51 0.00 0.00 54.79 54.27 1kkd n ASP 80 Cb 1.10 -3.45 0.00 0.00 2.34 0.00 0.00 41.12 41.11 1kkd n ASP 80 CO 0.00 0.00 0.00 1.67 0.12 0.00 0.00 177.20 178.99 1kkd n GLN 81 N -3.64 -2.70 -3.15 -0.67 7.27 -1.26 -5.03 117.38 108.20 1kkd n GLN 81 Ca -0.01 2.10 0.06 0.00 0.07 0.00 0.00 57.00 59.22 1kkd n GLN 81 Cb 0.51 -2.08 -0.01 0.00 2.41 0.00 0.00 30.24 31.07 1kkd n GLN 81 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1kkd s ALA 82 N -0.61 -3.92 0.57 1.69 0.00 -1.26 -4.84 121.76 113.39 1kkd s ALA 82 Ca 0.00 1.36 0.00 0.00 0.00 0.00 0.00 51.96 53.32 1kkd s ALA 82 Cb 0.00 -2.70 0.00 0.00 0.00 0.00 0.00 23.12 20.42 1kkd s ALA 82 CO 0.00 -1.78 0.00 0.27 0.00 0.00 0.00 175.76 174.25 1kkd n ASN 83 N 5.30 -7.74 0.00 0.00 0.23 -1.26 -4.79 115.26 106.99 1kkd n ASN 83 Ca 0.00 1.63 0.00 0.00 -0.53 0.00 0.00 54.58 55.68 1kkd n ASN 83 Cb 0.56 -4.90 0.00 0.00 -2.08 0.00 0.00 39.78 33.36 1kkd n ASN 83 CO 0.00 0.00 0.00 0.35 -0.93 0.00 0.00 177.26 176.68 1kkd n THR 84 N -3.23 0.00 0.00 5.53 -2.24 -1.26 -4.96 114.28 108.12 1kkd n THR 84 Ca -0.03 1.13 0.00 0.00 -2.27 0.00 0.00 64.05 62.88 1kkd n THR 84 Cb 0.53 -2.12 0.00 0.00 -2.10 0.00 0.00 70.33 66.64 1kkd n THR 84 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1kkd n LEU 85 N -1.96 0.00 -3.88 3.22 -0.00 -1.26 -4.96 117.00 108.16 1kkd n LEU 85 Ca 0.00 0.00 -0.30 0.00 -0.00 0.00 0.00 56.01 55.71 1kkd n LEU 85 Cb 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 43.42 43.38 1kkd n LEU 85 CO 0.00 0.00 -0.08 0.55 -0.00 0.00 0.00 177.39 177.86 1kkd n VAL 86 N 0.00 -0.46 -2.75 1.47 3.14 -1.26 -4.81 118.33 113.66 1kkd n VAL 86 Ca 0.00 0.00 -0.38 0.00 -2.96 0.00 0.00 64.34 61.00 1kkd n VAL 86 Cb 0.00 -0.99 0.00 0.00 -1.06 0.00 0.00 33.84 31.79 1kkd n VAL 86 CO 0.00 0.00 0.00 -0.90 -6.46 0.00 0.00 176.83 169.47 1kkd n ASP 87 N -2.31 6.57 0.16 6.55 5.75 -1.26 -4.72 116.55 127.29 1kkd n ASP 87 Ca 0.06 -3.67 0.01 0.00 -0.01 0.00 0.00 54.79 51.19 1kkd n ASP 87 Cb 0.49 -1.03 0.31 0.00 -1.03 0.00 0.00 41.12 39.86 1kkd n ASP 87 CO 0.00 0.00 0.00 0.17 -0.11 0.00 0.00 177.20 177.26 1kkd h LEU 88 N 4.01 0.05 0.00 -2.12 8.10 -2.05 -3.44 115.31 119.87 1kkd h LEU 88 Ca 0.42 -0.02 0.00 0.00 0.11 0.00 0.00 57.88 58.39 1kkd h LEU 88 Cb 0.39 -0.01 0.00 0.00 -0.44 0.00 0.00 40.66 40.59 1kkd h LEU 88 CO 1.10 0.45 0.00 0.00 -4.11 0.00 0.00 178.44 175.88 1kkd n ALA 89 N -2.47 0.00 -0.71 0.17 0.00 -1.26 -5.08 120.51 111.17 1kkd n ALA 89 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.42 1kkd n ALA 89 Cb 0.44 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.89 1kkd n ALA 89 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1kkd n LYS 90 N -1.34 0.00 -2.73 0.00 5.02 -1.26 -2.58 118.16 115.27 1kkd n LYS 90 Ca 0.00 0.00 -0.09 0.00 -2.02 0.00 0.00 58.31 56.20 1kkd n LYS 90 Cb 0.00 0.00 0.09 0.00 -0.02 0.00 0.00 35.03 35.10 1kkd n LYS 90 CO 0.00 0.00 0.00 -2.37 -0.52 0.00 0.00 177.40 174.51 1kkd n THR 91 N 0.00 -0.00 0.00 -0.18 5.66 -1.26 -5.21 114.28 113.29 1kkd n THR 91 Ca 0.00 -1.54 0.00 0.00 -3.05 0.00 0.00 64.05 59.46 1kkd n THR 91 Cb 0.00 1.44 0.00 0.00 -1.55 0.00 0.00 70.33 70.22 1kkd n THR 91 CO 0.00 0.00 0.00 1.67 -3.05 0.00 0.00 175.07 173.69