#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 -2.62 -2.49 5.56 5.02 -1.26 -4.35 118.16 118.02 1kkd n LYS 2 Ca 0.00 2.03 -0.42 0.00 -2.02 0.00 0.00 58.31 57.90 1kkd n LYS 2 Cb 0.00 -3.11 0.01 0.00 -0.02 0.00 0.00 35.03 31.91 1kkd n LYS 2 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 1kkd n LEU 3 N -3.97 7.02 -0.08 -0.35 7.99 -1.26 -4.64 117.00 121.72 1kkd n LEU 3 Ca -0.05 -4.97 -0.08 0.00 -0.01 0.00 0.00 56.01 50.90 1kkd n LEU 3 Cb 0.56 -1.35 -0.04 0.00 -0.11 0.00 0.00 43.42 42.48 1kkd n LEU 3 CO 0.03 1.72 -0.30 -0.33 -1.51 0.00 0.00 177.39 177.00 1kkd h GLU 4 N 5.17 0.00 -0.33 3.23 5.08 -2.11 -3.48 114.58 122.14 1kkd h GLU 4 Ca 0.43 0.00 0.20 0.00 -1.00 0.00 0.00 59.36 58.99 1kkd h GLU 4 Cb 0.50 0.00 -0.19 0.00 0.50 0.00 0.00 28.75 29.56 1kkd h GLU 4 CO 1.45 0.29 -0.05 -0.48 -1.00 0.00 0.00 179.01 179.21 1kkd s LEU 5 N -8.19 -0.55 -0.47 1.33 2.34 -1.26 -5.06 118.68 106.81 1kkd s LEU 5 Ca -0.16 0.06 0.08 0.00 0.06 0.00 0.00 54.13 54.17 1kkd s LEU 5 Cb 0.02 1.34 0.37 0.00 -0.56 0.00 0.00 46.19 47.36 1kkd s LEU 5 CO 0.30 -0.10 0.91 0.35 -1.06 0.00 0.00 176.35 176.75 1kkd n THR 6 N 5.13 1.86 -0.71 5.48 -2.24 -1.26 -4.96 114.28 117.58 1kkd n THR 6 Ca 0.09 -4.96 -0.22 0.00 -2.27 0.00 0.00 64.05 56.68 1kkd n THR 6 Cb 0.57 -0.86 -0.02 0.00 -2.10 0.00 0.00 70.33 67.92 1kkd n THR 6 CO 0.00 0.00 0.00 2.29 -0.57 0.00 0.00 175.07 176.79 1kkd n LYS 7 N -0.12 1.81 0.00 -0.78 2.85 -1.26 -4.73 118.16 115.92 1kkd n LYS 7 Ca 0.28 -1.40 0.00 0.00 -1.05 0.00 0.00 58.31 56.14 1kkd n LYS 7 Cb 0.55 -2.46 0.00 0.00 -0.65 0.00 0.00 35.03 32.47 1kkd n LYS 7 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1kkd n ALA 8 N 4.67 0.00 -1.00 0.58 0.00 -1.26 -4.71 120.51 118.80 1kkd n ALA 8 Ca 0.41 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.85 1kkd n ALA 8 Cb 0.15 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.60 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 0.00 -0.57 0.00 0.00 1.02 -1.26 -4.75 120.64 115.07 1kkd n GLU 9 Ca 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 57.16 57.28 1kkd n GLU 9 Cb 0.00 -3.58 0.00 0.00 -0.02 0.00 0.00 31.44 27.84 1kkd n GLU 9 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 1kkd n LYS 10 N -1.82 0.00 -3.18 3.49 2.85 -1.26 -5.08 118.16 113.16 1kkd n LYS 10 Ca 0.00 0.00 -0.09 0.00 -1.05 0.00 0.00 58.31 57.17 1kkd n LYS 10 Cb 0.14 -0.76 0.00 0.00 -0.65 0.00 0.00 35.03 33.76 1kkd n LYS 10 CO 0.00 0.00 0.00 1.58 -0.05 0.00 0.00 177.40 178.93 1kkd n HIS 11 N -2.56 -2.91 -3.32 5.58 -0.00 -1.26 -3.82 115.22 106.93 1kkd n HIS 11 Ca 0.00 1.14 -0.31 0.00 0.46 0.00 0.00 57.72 59.01 1kkd n HIS 11 Cb 0.43 -3.72 0.03 0.00 -0.12 0.00 0.00 29.99 26.61 1kkd n HIS 11 CO 0.00 0.00 0.00 1.33 0.46 0.00 0.00 176.34 178.13 1kkd n VAL 12 N -1.51 -3.32 0.10 3.57 0.24 -1.26 -4.90 118.33 111.24 1kkd n VAL 12 Ca -0.04 0.13 -0.05 0.00 -2.04 0.00 0.00 64.34 62.35 1kkd n VAL 12 Cb 0.54 -3.22 -0.02 0.00 -1.47 0.00 0.00 33.84 29.66 1kkd n VAL 12 CO 0.00 0.00 0.00 -0.74 -2.14 0.00 0.00 176.83 173.95 1kkd h HIS 13 N 2.22 -0.30 0.00 6.34 2.76 -2.00 -3.48 115.15 120.70 1kkd h HIS 13 Ca -0.46 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 57.71 1kkd h HIS 13 Cb 1.27 0.10 0.00 0.00 1.55 0.00 0.00 27.41 30.33 1kkd h HIS 13 CO 0.00 -0.19 0.00 0.09 -1.30 0.00 0.00 177.93 176.53 1kkd n ASN 14 N -4.65 0.00 -0.10 3.26 4.13 -1.26 -5.07 115.26 111.57 1kkd n ASN 14 Ca -0.04 0.00 -0.20 0.00 1.68 0.00 0.00 54.58 56.02 1kkd n ASN 14 Cb 0.13 0.00 -0.08 0.00 -1.54 0.00 0.00 39.78 38.29 1kkd n ASN 14 CO 0.00 0.00 0.00 0.33 0.28 0.00 0.00 177.26 177.87 1kkd n PHE 15 N 0.00 0.00 -2.77 3.10 7.35 -1.26 -4.89 117.46 118.99 1kkd n PHE 15 Ca 0.00 0.00 -0.09 0.00 -0.76 0.00 0.00 57.45 56.60 1kkd n PHE 15 Cb 0.00 -0.74 0.08 0.00 0.35 0.00 0.00 39.48 39.18 1kkd n PHE 15 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1kkd n MET 16 N -3.71 1.08 -0.05 -4.13 0.00 -1.26 -4.95 117.12 104.11 1kkd n MET 16 Ca -0.39 -2.17 -0.07 0.00 0.00 0.00 0.00 57.70 55.08 1kkd n MET 16 Cb 0.80 -0.81 -0.05 0.00 0.00 0.00 0.00 33.22 33.16 1kkd n MET 16 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 175.97 174.64 1kkd n MET 17 N 0.01 0.90 0.01 3.17 2.81 -1.26 -5.00 117.12 117.76 1kkd n MET 17 Ca 0.06 0.04 0.00 0.00 -1.81 0.00 0.00 57.70 55.99 1kkd n MET 17 Cb 0.75 -1.22 0.00 0.00 -0.71 0.00 0.00 33.22 32.05 1kkd n MET 17 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 1kkd n ASP 18 N -2.68 -0.05 -3.77 7.83 9.92 -1.26 -4.58 116.55 121.96 1kkd n ASP 18 Ca -0.18 0.04 -0.28 0.00 -0.53 0.00 0.00 54.79 53.85 1kkd n ASP 18 Cb 0.72 0.12 0.00 0.00 -0.64 0.00 0.00 41.12 41.33 1kkd n ASP 18 CO 0.00 0.00 0.00 0.35 0.13 0.00 0.00 177.20 177.68 1kkd n THR 19 N -2.58 -2.68 0.00 -3.53 -2.24 -1.26 -0.29 114.28 101.70 1kkd n THR 19 Ca 0.00 -0.15 0.00 0.00 -2.27 0.00 0.00 64.05 61.63 1kkd n THR 19 Cb 0.00 -2.36 0.00 0.00 -2.10 0.00 0.00 70.33 65.87 1kkd n THR 19 CO 0.00 0.00 0.00 1.67 -0.57 0.00 0.00 175.07 176.17 1kkd n GLN 20 N -3.02 0.00 -3.18 -0.78 7.27 -1.26 -4.63 117.38 111.77 1kkd n GLN 20 Ca -0.24 0.00 0.04 0.00 0.07 0.00 0.00 57.00 56.88 1kkd n GLN 20 Cb 0.58 0.00 -0.03 0.00 2.41 0.00 0.00 30.24 33.20 1kkd n GLN 20 CO 0.00 0.00 0.00 -0.48 0.07 0.00 0.00 177.06 176.65 1kkd s LEU 21 N 0.00 -0.17 -1.05 1.69 0.05 0.60 -5.09 118.68 114.71 1kkd s LEU 21 Ca 0.00 0.17 -0.18 0.00 0.05 0.00 0.00 54.13 54.17 1kkd s LEU 21 Cb 0.00 1.17 0.13 0.00 -2.05 0.00 0.00 46.19 45.44 1kkd s LEU 21 CO 0.00 -0.03 1.30 -0.89 -0.55 0.00 0.00 176.35 176.18 1kkd s THR 22 N 2.54 4.66 0.00 5.48 2.01 -0.83 -4.95 115.64 124.55 1kkd s THR 22 Ca -0.04 -1.80 0.00 0.00 0.31 0.00 0.00 61.69 60.17 1kkd s THR 22 Cb -0.05 -4.88 0.00 0.00 0.01 0.00 0.00 72.50 67.57 1kkd s THR 22 CO -0.12 -1.63 0.00 1.17 -0.69 0.00 0.00 174.62 173.34 1kkd n LYS 23 N 6.73 0.00 0.00 4.92 3.00 -1.25 -4.16 118.16 127.41 1kkd n LYS 23 Ca 0.31 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.62 1kkd n LYS 23 Cb 0.47 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.50 1kkd n LYS 23 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 1kkd n ARG 24 N 13.49 0.00 -0.22 1.64 1.74 -1.26 -4.91 116.66 127.15 1kkd n ARG 24 Ca 0.00 0.00 -0.04 0.00 -0.77 0.00 0.00 57.85 57.04 1kkd n ARG 24 Cb 0.00 0.00 0.03 0.00 -1.02 0.00 0.00 32.46 31.47 1kkd n ARG 24 CO 0.00 0.00 0.00 0.28 -1.52 0.00 0.00 177.63 176.39 1kkd n VAL 25 N 0.00 1.36 0.00 1.55 0.31 -1.26 -2.17 118.33 118.11 1kkd n VAL 25 Ca 0.00 -0.34 0.00 0.00 -0.01 0.00 0.00 64.34 63.99 1kkd n VAL 25 Cb 0.00 -0.89 0.00 0.00 -0.91 0.00 0.00 33.84 32.04 1kkd n VAL 25 CO 0.00 0.00 0.00 2.29 -1.32 0.00 0.00 176.83 177.80 1kkd n LYS 26 N 0.20 0.00 -3.14 5.55 0.00 -1.26 -4.92 118.16 114.59 1kkd n LYS 26 Ca 0.10 0.00 -0.18 0.00 -0.00 0.00 0.00 58.31 58.24 1kkd n LYS 26 Cb 0.70 -0.58 -0.02 0.00 -0.00 0.00 0.00 35.03 35.13 1kkd n LYS 26 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.40 177.49 1kkd n ASN 27 N -2.36 0.36 0.00 -5.58 3.02 -1.21 -4.78 115.26 104.71 1kkd n ASN 27 Ca 0.00 -3.03 0.00 0.00 -0.03 0.00 0.00 54.58 51.52 1kkd n ASN 27 Cb 0.28 -0.33 0.00 0.00 -0.61 0.00 0.00 39.78 39.12 1kkd n ASN 27 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1kkd n ALA 28 N 0.48 0.40 -0.05 5.41 0.00 -0.92 -3.79 120.51 122.04 1kkd n ALA 28 Ca 0.22 0.00 -0.21 0.00 0.00 0.00 0.00 53.44 53.45 1kkd n ALA 28 Cb 0.64 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.97 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 0.24 -0.87 0.00 0.00 -1.88 -3.47 119.26 113.28 1kkd h ALA 29 Ca 0.00 -1.14 0.00 0.00 0.00 0.00 0.00 54.91 53.77 1kkd h ALA 29 Cb 0.00 0.58 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1kkd h ALA 29 CO 0.00 0.78 0.00 0.00 0.00 0.00 0.00 179.25 180.03 1kkd n ALA 30 N -3.13 0.00 -1.23 0.00 0.00 -1.26 0.95 120.51 115.85 1kkd n ALA 30 Ca -0.28 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.17 1kkd n ALA 30 Cb 0.80 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.25 1kkd n ALA 30 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1kkd n ASN 31 N 1.73 0.19 -0.80 0.00 0.23 -1.26 -4.96 115.26 110.38 1kkd n ASN 31 Ca 0.00 -1.41 -0.10 0.00 -0.53 0.00 0.00 54.58 52.54 1kkd n ASN 31 Cb 0.00 -0.07 -0.04 0.00 -2.08 0.00 0.00 39.78 37.59 1kkd n ASN 31 CO 0.00 0.00 0.00 1.33 -0.93 0.00 0.00 177.26 177.66 1kkd n VAL 32 N -0.07 0.00 0.00 3.53 0.24 0.27 0.65 118.33 122.95 1kkd n VAL 32 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 1kkd n VAL 32 Cb 0.55 -1.46 0.00 0.00 -1.47 0.00 0.00 33.84 31.46 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 -1.19 0.00 -0.25 1.34 0.00 -1.26 -4.42 117.00 111.22 1kkd n LEU 33 Ca -0.10 0.00 0.07 0.00 0.00 0.00 0.00 56.01 55.98 1kkd n LEU 33 Cb 0.57 0.00 0.32 0.00 0.00 0.00 0.00 43.42 44.31 1kkd n LEU 33 CO 0.16 0.00 1.23 0.03 0.00 0.00 0.00 177.39 178.81 1kkd h ARG 34 N 0.00 0.80 -5.17 1.96 3.08 -1.95 -3.45 114.38 109.65 1kkd h ARG 34 Ca 0.00 -0.05 -0.33 0.00 0.07 0.00 0.00 59.98 59.68 1kkd h ARG 34 Cb 0.00 -0.18 -0.07 0.00 0.08 0.00 0.00 29.97 29.80 1kkd h ARG 34 CO 0.00 0.53 -0.47 -0.85 -1.07 0.00 0.00 179.97 178.11 1kkd n GLU 35 N -4.51 -3.01 0.19 0.04 0.28 0.21 -4.77 120.64 109.06 1kkd n GLU 35 Ca 0.14 0.44 0.14 0.00 -0.16 0.00 0.00 57.16 57.72 1kkd n GLU 35 Cb 0.30 -5.10 0.55 0.00 1.43 0.00 0.00 31.44 28.62 1kkd n GLU 35 CO 0.00 0.00 0.00 1.79 -0.16 0.00 0.00 177.13 178.76 1kkd h THR 36 N -0.69 0.00 0.00 3.84 1.35 -1.88 0.51 112.91 116.05 1kkd h THR 36 Ca -0.37 -0.39 0.00 0.00 -0.55 0.00 0.00 66.41 65.10 1kkd h THR 36 Cb 1.25 1.26 0.00 0.00 -1.73 0.00 0.00 68.15 68.93 1kkd h THR 36 CO 0.46 0.00 -1.10 0.79 -0.25 0.00 0.00 175.52 175.42 1kkd n TRP 37 N -2.61 0.47 -0.07 4.73 7.02 -1.26 -2.29 117.44 123.43 1kkd n TRP 37 Ca 0.02 0.14 -0.22 0.00 -1.02 0.00 0.00 57.50 56.41 1kkd n TRP 37 Cb 0.29 -0.62 -0.12 0.00 -2.42 0.00 0.00 31.31 28.43 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 -2.22 2.43 0.05 -0.99 4.32 -0.61 -4.27 117.00 115.71 1kkd n LEU 38 Ca 0.01 0.21 -0.08 0.00 -0.02 0.00 0.00 56.01 56.12 1kkd n LEU 38 Cb 0.49 -1.00 0.06 0.00 -1.62 0.00 0.00 43.42 41.34 1kkd n LEU 38 CO 0.40 0.70 0.41 0.16 -1.22 0.00 0.00 177.39 177.84 1kkd h ILE 39 N -0.35 1.37 -4.66 -0.08 -0.00 -0.18 -3.49 117.51 110.13 1kkd h ILE 39 Ca -0.48 -2.03 0.00 0.00 -0.00 0.00 0.00 64.86 62.36 1kkd h ILE 39 Cb 1.77 2.01 -0.01 0.00 -0.00 0.00 0.00 36.82 40.59 1kkd h ILE 39 CO -0.09 0.61 -0.82 -1.22 -0.00 0.00 0.00 178.15 176.62 1kkd n TYR 40 N -3.87 -3.73 -3.66 0.16 4.01 -0.97 -5.06 117.16 104.03 1kkd n TYR 40 Ca -0.03 2.21 -0.15 0.00 -0.16 0.00 0.00 57.90 59.77 1kkd n TYR 40 Cb 0.66 -3.21 -0.08 0.00 -0.31 0.00 0.00 39.34 36.40 1kkd n TYR 40 CO 0.00 0.00 0.00 -1.59 -0.46 0.00 0.00 176.86 174.81 1kkd s LYS 41 N -0.47 0.77 0.18 -0.72 0.00 -1.26 -5.08 119.74 113.16 1kkd s LYS 41 Ca -0.03 0.29 0.00 0.00 0.00 0.00 0.00 55.97 56.23 1kkd s LYS 41 Cb 0.00 0.36 0.00 0.00 0.00 0.00 0.00 37.83 38.19 1kkd s LYS 41 CO 0.07 -0.19 0.00 0.09 0.00 0.00 0.00 175.35 175.33 1kkd n ASN 42 N 1.72 -0.08 -4.11 0.03 4.13 -1.26 -5.05 115.26 110.64 1kkd n ASN 42 Ca -0.18 0.30 -0.37 0.00 1.68 0.00 0.00 54.58 56.01 1kkd n ASN 42 Cb 0.56 0.24 -0.03 0.00 -1.54 0.00 0.00 39.78 39.02 1kkd n ASN 42 CO 0.00 0.00 0.00 1.07 0.28 0.00 0.00 177.26 178.61 1kkd n THR 43 N -3.11 -2.44 0.29 3.41 5.66 -1.26 -4.83 114.28 112.00 1kkd n THR 43 Ca 0.00 -0.59 0.07 0.00 -3.05 0.00 0.00 64.05 60.49 1kkd n THR 43 Cb 0.00 -2.06 -0.10 0.00 -1.55 0.00 0.00 70.33 66.61 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 -4.74 1.16 -1.70 1.09 2.85 -1.26 -4.77 118.16 110.80 1kkd n LYS 44 Ca -0.21 -0.08 -0.37 0.00 -1.05 0.00 0.00 58.31 56.60 1kkd n LYS 44 Cb 0.63 -1.29 -0.05 0.00 -0.65 0.00 0.00 35.03 33.67 1kkd n LYS 44 CO 0.00 0.00 0.00 1.47 -0.05 0.00 0.00 177.40 178.82 1kkd n LEU 45 N -1.74 3.84 -3.67 -5.58 -0.00 -1.26 -4.72 117.00 103.87 1kkd n LEU 45 Ca -0.00 -3.16 -0.28 0.00 -0.00 0.00 0.00 56.01 52.56 1kkd n LEU 45 Cb 0.33 -1.47 -0.11 0.00 -0.00 0.00 0.00 43.42 42.16 1kkd n LEU 45 CO 0.31 -0.90 -0.19 -0.69 -0.00 0.00 0.00 177.39 175.92 1kkd s VAL 46 N 7.54 1.61 -0.78 1.47 1.01 -1.26 -5.05 120.40 124.94 1kkd s VAL 46 Ca 0.62 -3.31 -0.26 0.00 0.00 0.00 0.00 61.98 59.03 1kkd s VAL 46 Cb 0.07 -2.08 -0.00 0.00 0.00 0.00 0.00 36.38 34.36 1kkd s VAL 46 CO 0.11 -1.07 1.66 -1.59 0.00 0.00 0.00 175.10 174.21 1kkd s LYS 47 N -0.52 2.92 -0.69 2.72 -2.85 -1.26 -4.86 119.74 115.20 1kkd s LYS 47 Ca 0.27 -0.09 -0.25 0.00 -1.00 0.00 0.00 55.97 54.89 1kkd s LYS 47 Cb -0.05 -4.64 -0.21 0.00 -2.06 0.00 0.00 37.83 30.88 1kkd s LYS 47 CO -0.15 -2.63 1.86 0.36 0.10 0.00 0.00 175.35 174.89 1kkd n LYS 48 N 9.12 1.05 -0.30 1.78 -0.00 -1.26 -4.89 118.16 123.66 1kkd n LYS 48 Ca 0.22 -1.75 -0.28 0.00 -0.00 0.00 0.00 58.31 56.50 1kkd n LYS 48 Cb 0.50 -3.05 0.27 0.00 -0.00 0.00 0.00 35.03 32.74 1kkd n LYS 48 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.40 177.84 1kkd n ILE 49 N 6.83 0.00 -2.88 0.58 -5.35 -1.26 -4.85 119.36 112.43 1kkd n ILE 49 Ca 0.47 -0.05 -0.44 0.00 -0.27 0.00 0.00 62.75 62.47 1kkd n ILE 49 Cb 0.42 -0.90 0.00 0.00 -1.74 0.00 0.00 39.64 37.43 1kkd n ILE 49 CO 0.00 0.00 0.00 0.47 -1.76 0.00 0.00 176.55 175.26 1kkd n ASP 50 N -4.93 5.23 -0.01 7.28 9.92 -1.26 -4.87 116.55 127.92 1kkd n ASP 50 Ca 0.11 -3.00 -0.01 0.00 -0.53 0.00 0.00 54.79 51.37 1kkd n ASP 50 Cb 0.55 -1.55 -0.00 0.00 -0.64 0.00 0.00 41.12 39.48 1kkd n ASP 50 CO 0.00 0.00 0.00 -0.74 0.13 0.00 0.00 177.20 176.59 1kkd h HIS 51 N 6.89 -0.08 -1.22 1.24 2.76 -1.98 -3.47 115.15 119.29 1kkd h HIS 51 Ca 0.32 0.00 0.03 0.00 -2.20 0.00 0.00 60.37 58.53 1kkd h HIS 51 Cb 0.83 0.04 -0.01 0.00 1.55 0.00 0.00 27.41 29.82 1kkd h HIS 51 CO 1.10 -0.02 -0.04 0.00 -1.30 0.00 0.00 177.93 177.67 1kkd n ALA 52 N -2.82 -0.30 -2.00 5.26 0.00 -1.26 -5.01 120.51 114.37 1kkd n ALA 52 Ca -0.00 0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.48 1kkd n ALA 52 Cb 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 19.45 19.36 1kkd n ALA 52 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 1kkd n LYS 53 N -1.37 0.00 -1.96 0.00 0.00 -1.26 -4.97 118.16 108.60 1kkd n LYS 53 Ca 0.00 0.00 -0.39 0.00 -0.00 0.00 0.00 58.31 57.92 1kkd n LYS 53 Cb 0.05 0.00 0.03 0.00 -0.00 0.00 0.00 35.03 35.11 1kkd n LYS 53 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.40 178.73 1kkd n VAL 54 N 0.00 3.89 -3.15 0.58 0.24 -1.26 -4.91 118.33 113.72 1kkd n VAL 54 Ca 0.00 -4.36 -0.06 0.00 -2.04 0.00 0.00 64.34 57.88 1kkd n VAL 54 Cb 0.00 -1.32 0.01 0.00 -1.47 0.00 0.00 33.84 31.05 1kkd n VAL 54 CO 0.00 0.00 0.00 -1.14 -2.14 0.00 0.00 176.83 173.55 1kkd n ARG 55 N -0.30 -0.48 -1.55 7.34 0.00 -1.26 -4.49 116.66 115.92 1kkd n ARG 55 Ca 0.53 0.83 -0.14 0.00 -0.00 0.00 0.00 57.85 59.07 1kkd n ARG 55 Cb 0.27 -1.08 -0.09 0.00 0.00 0.00 0.00 32.46 31.56 1kkd n ARG 55 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.63 177.99 1kkd n LYS 56 N 1.05 0.41 0.00 -0.14 2.85 -1.26 -4.66 118.16 116.42 1kkd n LYS 56 Ca -0.01 -0.97 0.00 0.00 -1.05 0.00 0.00 58.31 56.27 1kkd n LYS 56 Cb 0.51 -3.54 0.00 0.00 -0.65 0.00 0.00 35.03 31.35 1kkd n LYS 56 CO 0.00 0.00 0.00 1.58 -0.05 0.00 0.00 177.40 178.93 1kkd n HIS 57 N 17.97 0.00 -3.72 5.58 -0.00 -1.26 -5.15 115.22 128.64 1kkd n HIS 57 Ca 0.46 0.00 -0.13 0.00 0.46 0.00 0.00 57.72 58.51 1kkd n HIS 57 Cb 0.42 0.00 -0.14 0.00 -0.12 0.00 0.00 29.99 30.15 1kkd n HIS 57 CO 0.00 0.00 0.00 -0.65 0.46 0.00 0.00 176.34 176.15 1kkd s GLN 58 N 3.41 0.14 -0.03 1.57 -1.52 -1.26 -5.11 119.66 116.85 1kkd s GLN 58 Ca 0.00 0.50 -0.34 0.00 -1.95 0.00 0.00 55.36 53.58 1kkd s GLN 58 Cb 0.00 -0.15 -0.12 0.00 -0.22 0.00 0.00 33.01 32.52 1kkd s GLN 58 CO 0.00 -0.20 1.85 2.89 -0.25 0.00 0.00 175.29 179.58 1kkd n ARG 59 N 4.49 2.28 -0.07 2.91 1.85 -1.26 -4.96 116.66 121.90 1kkd n ARG 59 Ca -0.21 0.83 -0.02 0.00 -1.00 0.00 0.00 57.85 57.45 1kkd n ARG 59 Cb 0.52 -2.69 0.02 0.00 -1.05 0.00 0.00 32.46 29.26 1kkd n ARG 59 CO 0.00 0.00 0.00 0.36 -0.01 0.00 0.00 177.63 177.98 1kkd n LYS 60 N 6.28 -1.33 -3.59 2.89 2.85 -1.26 -5.09 118.16 118.91 1kkd n LYS 60 Ca 0.21 -0.14 -0.02 0.00 -1.05 0.00 0.00 58.31 57.32 1kkd n LYS 60 Cb 0.31 -0.13 -0.05 0.00 -0.65 0.00 0.00 35.03 34.51 1kkd n LYS 60 CO 0.00 0.00 0.00 -0.59 -0.05 0.00 0.00 177.40 176.76 1kkd s PHE 61 N -1.15 -1.06 1.13 5.58 -0.71 -1.26 -5.17 117.98 115.34 1kkd s PHE 61 Ca 0.06 1.91 -0.16 0.00 -1.04 0.00 0.00 56.93 57.70 1kkd s PHE 61 Cb -0.01 0.64 0.25 0.00 -1.21 0.00 0.00 43.02 42.69 1kkd s PHE 61 CO 0.04 -0.53 1.09 -0.48 -1.34 0.00 0.00 175.22 174.01 1kkd s LEU 62 N 2.39 0.97 -0.41 -1.99 0.05 -1.26 -4.92 118.68 113.52 1kkd s LEU 62 Ca -0.06 0.92 -0.29 0.00 0.05 0.00 0.00 54.13 54.75 1kkd s LEU 62 Cb -0.08 -2.84 0.01 0.00 -2.05 0.00 0.00 46.19 41.23 1kkd s LEU 62 CO -0.18 -3.79 1.38 -1.10 -0.55 0.00 0.00 176.35 172.10 1kkd s GLN 63 N -5.14 3.62 -0.04 1.48 -0.21 -1.26 -4.84 119.66 113.28 1kkd s GLN 63 Ca 0.68 0.93 0.07 0.00 0.02 0.00 0.00 55.36 57.06 1kkd s GLN 63 Cb -0.15 -4.00 0.26 0.00 1.00 0.00 0.00 33.01 30.13 1kkd s GLN 63 CO 0.57 -1.51 1.10 0.00 -2.12 0.00 0.00 175.29 173.33 1kkd n ALA 64 N 8.61 2.68 -2.85 6.09 0.00 -1.26 -4.94 120.51 128.84 1kkd n ALA 64 Ca 0.16 -0.56 -0.01 0.00 0.00 0.00 0.00 53.44 53.03 1kkd n ALA 64 Cb 0.48 -1.01 -0.00 0.00 0.00 0.00 0.00 19.45 18.92 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 0.26 -9.08 -3.28 0.00 5.41 -1.26 -4.88 119.36 106.54 1kkd n ILE 65 Ca 0.09 1.53 -0.46 0.00 1.00 0.00 0.00 62.75 64.91 1kkd n ILE 65 Cb 0.38 -5.69 -0.01 0.00 -0.71 0.00 0.00 39.64 33.61 1kkd n ILE 65 CO 0.00 0.00 0.00 -2.28 0.00 0.00 0.00 176.55 174.27 1kkd s HIS 66 N -1.30 3.89 0.02 1.39 2.46 -1.26 -4.99 115.29 115.50 1kkd s HIS 66 Ca -0.03 -2.22 0.02 0.00 0.47 0.00 0.00 55.06 53.30 1kkd s HIS 66 Cb 0.00 -3.90 -0.01 0.00 -0.13 0.00 0.00 32.58 28.54 1kkd s HIS 66 CO 0.55 -1.04 -0.06 1.14 -2.47 0.00 0.00 174.74 172.85 1kkd s GLN 67 N -0.09 0.47 0.52 2.88 -2.07 -1.26 -5.13 119.66 114.98 1kkd s GLN 67 Ca 0.26 -0.49 -0.22 0.00 -1.82 0.00 0.00 55.36 53.08 1kkd s GLN 67 Cb -0.09 -0.33 -0.06 0.00 -1.09 0.00 0.00 33.01 31.44 1kkd s GLN 67 CO -0.08 0.08 1.34 -0.48 -1.32 0.00 0.00 175.29 174.82 1kkd s LEU 68 N -0.91 3.92 -0.63 2.60 0.05 -1.26 -4.98 118.68 117.47 1kkd s LEU 68 Ca -0.05 2.71 0.05 0.00 0.05 0.00 0.00 54.13 56.89 1kkd s LEU 68 Cb -0.06 -4.22 0.16 0.00 -2.05 0.00 0.00 46.19 40.02 1kkd s LEU 68 CO 0.00 -1.41 0.42 -0.13 -0.55 0.00 0.00 176.35 174.69 1kkd s ARG 69 N -2.80 2.17 -0.23 1.48 0.52 -1.26 -5.04 118.95 113.79 1kkd s ARG 69 Ca 0.69 -3.03 -0.16 0.00 -0.52 0.00 0.00 55.73 52.71 1kkd s ARG 69 Cb -0.39 -3.15 0.06 0.00 0.52 0.00 0.00 34.95 31.99 1kkd s ARG 69 CO 0.47 -1.26 0.57 -1.12 0.02 0.00 0.00 175.30 173.98 1kkd s SER 70 N -1.01 -0.69 -0.23 0.23 0.01 -1.26 -5.02 113.70 105.73 1kkd s SER 70 Ca 0.24 1.21 0.10 0.00 1.31 0.00 0.00 55.95 58.80 1kkd s SER 70 Cb -0.09 1.14 0.64 0.00 0.21 0.00 0.00 66.02 67.93 1kkd s SER 70 CO -0.13 -0.21 1.56 0.55 0.41 0.00 0.00 173.24 175.41 1kkd n VAL 71 N 3.68 2.35 -2.14 3.43 3.14 -1.26 -4.91 118.33 122.62 1kkd n VAL 71 Ca -0.18 -1.21 -0.02 0.00 -2.96 0.00 0.00 64.34 59.96 1kkd n VAL 71 Cb 0.57 -0.37 0.01 0.00 -1.06 0.00 0.00 33.84 32.99 1kkd n VAL 71 CO 0.00 0.00 0.00 0.29 -6.46 0.00 0.00 176.83 170.66 1kkd n LYS 72 N 0.24 0.47 -4.35 1.45 4.76 -1.26 -5.13 118.16 114.33 1kkd n LYS 72 Ca 0.28 -0.27 -0.18 0.00 -2.87 0.00 0.00 58.31 55.27 1kkd n LYS 72 Cb 1.11 -0.08 -0.10 0.00 -1.84 0.00 0.00 35.03 34.12 1kkd n LYS 72 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1kkd s MET 73 N -2.73 1.52 0.13 1.97 0.23 -1.26 -5.10 119.30 114.05 1kkd s MET 73 Ca 0.07 -1.84 -0.31 0.00 -1.03 0.00 0.00 55.69 52.57 1kkd s MET 73 Cb -0.00 -0.31 -0.18 0.00 -1.53 0.00 0.00 34.83 32.81 1kkd s MET 73 CO 0.05 -0.33 0.69 -0.85 -2.03 0.00 0.00 175.02 172.54 1kkd n GLU 74 N -0.55 0.00 -0.84 3.16 0.28 -1.26 -4.89 120.64 116.54 1kkd n GLU 74 Ca -0.00 0.00 -0.28 0.00 -0.16 0.00 0.00 57.16 56.71 1kkd n GLU 74 Cb 0.66 -1.14 0.22 0.00 1.43 0.00 0.00 31.44 32.61 1kkd n GLU 74 CO 0.00 0.00 0.00 -0.65 -0.16 0.00 0.00 177.13 176.32 1kkd s GLN 75 N -0.65 -0.36 -1.10 3.44 -1.52 -1.26 -4.15 119.66 114.05 1kkd s GLN 75 Ca 0.71 0.66 -0.09 0.00 -1.95 0.00 0.00 55.36 54.69 1kkd s GLN 75 Cb -1.02 -1.63 -0.05 0.00 -0.22 0.00 0.00 33.01 30.09 1kkd s GLN 75 CO 0.55 -3.30 0.88 0.54 -0.25 0.00 0.00 175.29 173.71 1kkd n ARG 76 N -4.59 -2.39 0.06 2.91 1.74 -1.26 -4.94 116.66 108.19 1kkd n ARG 76 Ca 0.04 0.74 0.00 0.00 -0.77 0.00 0.00 57.85 57.86 1kkd n ARG 76 Cb 0.56 -5.34 0.00 0.00 -1.02 0.00 0.00 32.46 26.66 1kkd n ARG 76 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 1kkd n LYS 77 N -3.60 0.00 -4.18 5.56 4.81 -1.26 -5.10 118.16 114.39 1kkd n LYS 77 Ca -0.10 0.00 -0.23 0.00 -0.87 0.00 0.00 58.31 57.11 1kkd n LYS 77 Cb 0.62 -0.33 -0.07 0.00 0.02 0.00 0.00 35.03 35.27 1kkd n LYS 77 CO 0.00 0.00 0.00 -0.48 1.17 0.00 0.00 177.40 178.09 1kkd s LEU 78 N -6.62 3.25 0.00 3.14 2.34 -1.26 -4.96 118.68 114.56 1kkd s LEU 78 Ca 0.00 -0.72 0.00 0.00 0.06 0.00 0.00 54.13 53.47 1kkd s LEU 78 Cb 0.00 -1.73 0.00 0.00 -0.56 0.00 0.00 46.19 43.90 1kkd s LEU 78 CO 0.00 -0.18 0.00 -0.46 -1.06 0.00 0.00 176.35 174.65 1kkd n ASN 79 N -1.06 0.00 -3.41 1.48 6.94 -1.26 -5.05 115.26 112.91 1kkd n ASN 79 Ca -0.04 0.00 -0.24 0.00 -0.02 0.00 0.00 54.58 54.27 1kkd n ASN 79 Cb 0.60 0.00 -0.10 0.00 -2.36 0.00 0.00 39.78 37.92 1kkd n ASN 79 CO 0.00 0.00 0.00 1.51 -1.03 0.00 0.00 177.26 177.74 1kkd s ASP 80 N -0.97 2.10 0.00 0.53 1.47 -1.26 -4.97 116.67 113.57 1kkd s ASP 80 Ca 0.00 -2.09 0.00 0.00 1.18 0.00 0.00 52.55 51.64 1kkd s ASP 80 Cb 0.00 -0.04 0.00 0.00 -0.34 0.00 0.00 42.92 42.54 1kkd s ASP 80 CO 0.00 -0.27 0.00 1.67 0.68 0.00 0.00 175.17 177.25 1kkd n GLN 81 N 3.94 0.00 -0.94 2.11 7.27 -1.26 -4.81 117.38 123.69 1kkd n GLN 81 Ca 0.14 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.21 1kkd n GLN 81 Cb 0.41 0.00 0.00 0.00 2.41 0.00 0.00 30.24 33.06 1kkd n GLN 81 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1kkd n ALA 82 N 0.00 -1.79 -2.75 1.69 0.00 -1.26 -4.96 120.51 111.44 1kkd n ALA 82 Ca 0.00 0.27 -0.03 0.00 0.00 0.00 0.00 53.44 53.68 1kkd n ALA 82 Cb 0.00 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.42 1kkd n ALA 82 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1kkd n ASN 83 N -0.91 -7.96 -2.67 0.00 3.02 -1.26 -5.02 115.26 100.45 1kkd n ASN 83 Ca 0.00 1.12 -0.04 0.00 -0.03 0.00 0.00 54.58 55.63 1kkd n ASN 83 Cb 0.00 -5.33 0.10 0.00 -0.61 0.00 0.00 39.78 33.94 1kkd n ASN 83 CO 0.00 0.00 0.00 1.07 -2.62 0.00 0.00 177.26 175.71 1kkd n THR 84 N 0.35 0.00 0.01 3.41 5.66 -1.26 -4.97 114.28 117.48 1kkd n THR 84 Ca 0.04 -0.79 0.00 0.00 -3.05 0.00 0.00 64.05 60.26 1kkd n THR 84 Cb 0.16 1.11 0.00 0.00 -1.55 0.00 0.00 70.33 70.05 1kkd n THR 84 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1kkd n LEU 85 N 0.39 1.33 -3.06 1.09 -0.00 -1.26 -4.79 117.00 110.71 1kkd n LEU 85 Ca -0.05 -1.29 -0.18 0.00 -0.00 0.00 0.00 56.01 54.49 1kkd n LEU 85 Cb 0.74 -0.00 -0.03 0.00 -0.00 0.00 0.00 43.42 44.13 1kkd n LEU 85 CO -0.08 0.33 -0.12 0.52 -0.00 0.00 0.00 177.39 178.04 1kkd n VAL 86 N -0.11 -0.53 -2.41 1.47 0.31 -1.26 -5.11 118.33 110.70 1kkd n VAL 86 Ca 0.00 -2.84 0.00 0.00 -0.01 0.00 0.00 64.34 61.49 1kkd n VAL 86 Cb 0.08 -0.60 0.00 0.00 -0.91 0.00 0.00 33.84 32.41 1kkd n VAL 86 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1kkd n ASP 87 N 1.94 0.10 0.00 4.52 2.03 -1.26 -4.91 116.55 118.98 1kkd n ASP 87 Ca 0.19 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.50 1kkd n ASP 87 Cb 0.55 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.95 1kkd n ASP 87 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 1kkd n LEU 88 N 0.00 0.00 -0.13 -2.67 4.77 -1.26 -4.68 117.00 113.03 1kkd n LEU 88 Ca 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 56.01 55.94 1kkd n LEU 88 Cb 0.00 0.00 0.04 0.00 -2.33 0.00 0.00 43.42 41.13 1kkd n LEU 88 CO 0.00 0.00 0.90 0.00 -1.33 0.00 0.00 177.39 176.96 1kkd h ALA 89 N 0.00 0.45 -0.69 -1.18 0.00 -1.91 -3.44 119.26 112.48 1kkd h ALA 89 Ca 0.00 0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1kkd h ALA 89 Cb 0.00 0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1kkd h ALA 89 CO 0.00 -0.33 0.00 1.17 0.00 0.00 0.00 179.25 180.09 1kkd n LYS 90 N -5.12 0.00 -0.00 0.00 3.00 -1.26 -0.22 118.16 114.56 1kkd n LYS 90 Ca 0.03 0.00 0.04 0.00 -0.00 0.00 0.00 58.31 58.38 1kkd n LYS 90 Cb 0.20 0.00 -0.05 0.00 0.00 0.00 0.00 35.03 35.18 1kkd n LYS 90 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.40 175.03 1kkd n THR 91 N 0.00 0.00 0.00 3.15 5.66 -1.26 -5.19 114.28 116.64 1kkd n THR 91 Ca 0.00 -0.29 0.00 0.00 -3.05 0.00 0.00 64.05 60.71 1kkd n THR 91 Cb 0.00 0.98 0.00 0.00 -1.55 0.00 0.00 70.33 69.76 1kkd n THR 91 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02