#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 4.46 -3.80 5.56 4.81 -1.26 -4.89 118.16 123.04 1kkd n LYS 2 Ca 0.00 -4.12 0.01 0.00 -0.87 0.00 0.00 58.31 53.33 1kkd n LYS 2 Cb 0.00 -2.64 0.00 0.00 0.02 0.00 0.00 35.03 32.42 1kkd n LYS 2 CO 0.00 0.00 0.00 -0.48 1.17 0.00 0.00 177.40 178.09 1kkd s LEU 3 N -2.26 -0.04 0.00 3.14 2.34 -1.26 -5.16 118.68 115.45 1kkd s LEU 3 Ca 0.39 -0.26 0.00 0.00 0.06 0.00 0.00 54.13 54.31 1kkd s LEU 3 Cb 0.11 1.53 0.00 0.00 -0.56 0.00 0.00 46.19 47.27 1kkd s LEU 3 CO 0.00 -0.45 0.00 -1.84 -1.06 0.00 0.00 176.35 173.00 1kkd n GLU 4 N -0.66 -0.41 -1.32 1.48 0.28 -1.26 -4.94 120.64 113.81 1kkd n GLU 4 Ca -0.03 0.27 0.18 0.00 -0.16 0.00 0.00 57.16 57.41 1kkd n GLU 4 Cb 0.61 -0.50 -0.05 0.00 1.43 0.00 0.00 31.44 32.93 1kkd n GLU 4 CO 0.00 0.00 0.00 -0.11 -0.16 0.00 0.00 177.13 176.86 1kkd n LEU 5 N 0.00 -0.68 -4.06 -1.84 7.94 -1.26 -4.84 117.00 112.26 1kkd n LEU 5 Ca 0.00 1.51 -0.40 0.00 -1.11 0.00 0.00 56.01 56.01 1kkd n LEU 5 Cb 0.09 -4.05 0.01 0.00 0.53 0.00 0.00 43.42 40.00 1kkd n LEU 5 CO 0.00 -3.41 -0.18 0.41 -1.11 0.00 0.00 177.39 173.11 1kkd n THR 6 N -4.01 -2.12 -0.55 1.96 -1.04 -1.26 -4.88 114.28 102.39 1kkd n THR 6 Ca -0.00 -0.51 -0.30 0.00 -2.04 0.00 0.00 64.05 61.20 1kkd n THR 6 Cb 0.60 -1.82 0.27 0.00 -1.82 0.00 0.00 70.33 67.57 1kkd n THR 6 CO 0.00 0.00 0.00 -0.54 -0.64 0.00 0.00 175.07 173.89 1kkd s LYS 7 N -7.17 -2.25 0.23 -2.82 -0.14 -1.26 -4.82 119.74 101.52 1kkd s LYS 7 Ca 0.39 0.22 0.00 0.00 -1.36 0.00 0.00 55.97 55.21 1kkd s LYS 7 Cb -0.22 -1.45 0.00 0.00 -1.68 0.00 0.00 37.83 34.48 1kkd s LYS 7 CO 0.86 -4.45 0.00 0.00 -0.76 0.00 0.00 175.35 171.00 1kkd n ALA 8 N -5.34 -2.31 -1.39 5.17 0.00 -1.26 -4.99 120.51 110.39 1kkd n ALA 8 Ca 0.11 0.34 0.00 0.00 0.00 0.00 0.00 53.44 53.89 1kkd n ALA 8 Cb 0.59 -1.19 0.00 0.00 0.00 0.00 0.00 19.45 18.85 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 0.60 0.00 -0.03 0.00 1.02 -1.26 -4.82 120.64 116.15 1kkd n GLU 9 Ca 0.00 -0.67 -0.04 0.00 -0.02 0.00 0.00 57.16 56.43 1kkd n GLU 9 Cb 0.00 -0.49 -0.03 0.00 -0.02 0.00 0.00 31.44 30.90 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 0.00 1.06 -1.27 3.49 2.85 -1.26 -5.13 118.16 117.90 1kkd n LYS 10 Ca 0.00 0.03 0.00 0.00 -1.05 0.00 0.00 58.31 57.29 1kkd n LYS 10 Cb 0.57 -1.13 0.00 0.00 -0.65 0.00 0.00 35.03 33.82 1kkd n LYS 10 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 1kkd n HIS 11 N -2.54 -3.33 -3.65 5.58 8.25 -1.26 -5.09 115.22 113.18 1kkd n HIS 11 Ca -0.11 1.74 0.02 0.00 -0.26 0.00 0.00 57.72 59.11 1kkd n HIS 11 Cb 0.64 -2.99 -0.06 0.00 1.12 0.00 0.00 29.99 28.70 1kkd n HIS 11 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1kkd s VAL 12 N -1.94 0.00 -0.86 1.59 0.11 -1.26 -5.00 120.40 113.05 1kkd s VAL 12 Ca 0.00 0.00 -0.00 0.00 -2.93 0.00 0.00 61.98 59.05 1kkd s VAL 12 Cb 0.00 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.85 1kkd s VAL 12 CO 0.00 0.00 0.72 1.41 -3.33 0.00 0.00 175.10 173.90 1kkd n HIS 13 N 3.03 -1.59 -0.89 1.54 8.25 -1.26 -4.90 115.22 119.41 1kkd n HIS 13 Ca -0.17 0.67 -0.21 0.00 -0.26 0.00 0.00 57.72 57.76 1kkd n HIS 13 Cb 0.56 -4.17 0.07 0.00 1.12 0.00 0.00 29.99 27.57 1kkd n HIS 13 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27 1kkd n ASN 14 N -2.46 6.06 -4.11 0.41 2.85 -1.26 -4.97 115.26 111.77 1kkd n ASN 14 Ca -0.19 -3.23 -0.30 0.00 -0.11 0.00 0.00 54.58 50.75 1kkd n ASN 14 Cb 0.62 -0.96 0.18 0.00 1.24 0.00 0.00 39.78 40.86 1kkd n ASN 14 CO 0.00 0.00 0.00 0.49 -2.11 0.00 0.00 177.26 175.64 1kkd n PHE 15 N -0.16 -1.69 -1.69 1.20 3.01 -1.26 -4.76 117.46 112.11 1kkd n PHE 15 Ca 0.40 0.05 -0.42 0.00 1.01 0.00 0.00 57.45 58.49 1kkd n PHE 15 Cb 0.76 -1.52 -0.01 0.00 -0.01 0.00 0.00 39.48 38.70 1kkd n PHE 15 CO 0.00 0.00 0.00 -1.33 1.01 0.00 0.00 176.76 176.44 1kkd n MET 16 N -2.30 2.66 0.00 -1.08 2.81 -1.26 -4.60 117.12 113.35 1kkd n MET 16 Ca 0.02 -2.52 0.00 0.00 -1.81 0.00 0.00 57.70 53.39 1kkd n MET 16 Cb 0.58 -3.25 0.00 0.00 -0.71 0.00 0.00 33.22 29.84 1kkd n MET 16 CO 0.00 0.00 0.00 -1.33 1.51 0.00 0.00 175.97 176.15 1kkd n MET 17 N 6.38 0.00 0.00 0.03 2.81 -1.26 -4.41 117.12 120.67 1kkd n MET 17 Ca 0.51 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.40 1kkd n MET 17 Cb 0.40 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.91 1kkd n MET 17 CO 0.00 0.00 0.00 -0.40 1.51 0.00 0.00 175.97 177.08 1kkd n ASP 18 N 2.85 0.00 -3.24 7.83 5.68 -1.26 -5.06 116.55 123.34 1kkd n ASP 18 Ca 0.00 0.00 -0.33 0.00 -0.50 0.00 0.00 54.79 53.96 1kkd n ASP 18 Cb 0.00 0.00 -0.02 0.00 -1.14 0.00 0.00 41.12 39.96 1kkd n ASP 18 CO 0.00 0.00 0.00 0.35 -1.33 0.00 0.00 177.20 176.22 1kkd n THR 19 N 0.00 4.27 -3.42 2.12 -2.24 -1.26 -4.84 114.28 108.92 1kkd n THR 19 Ca 0.00 -5.74 -0.18 0.00 -2.27 0.00 0.00 64.05 55.86 1kkd n THR 19 Cb 0.00 -1.49 0.07 0.00 -2.10 0.00 0.00 70.33 66.80 1kkd n THR 19 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1kkd n GLN 20 N -0.11 -3.75 -0.00 -0.78 6.02 -1.26 -4.93 117.38 112.57 1kkd n GLN 20 Ca 0.37 0.78 -0.01 0.00 -0.01 0.00 0.00 57.00 58.13 1kkd n GLN 20 Cb 0.34 -5.55 -0.00 0.00 1.02 0.00 0.00 30.24 26.05 1kkd n GLN 20 CO 0.00 0.00 0.00 1.47 -1.01 0.00 0.00 177.06 177.52 1kkd n LEU 21 N -3.75 0.10 -4.57 1.08 -0.00 -1.26 -4.89 117.00 103.71 1kkd n LEU 21 Ca -0.17 0.01 -0.37 0.00 -0.00 0.00 0.00 56.01 55.48 1kkd n LEU 21 Cb 0.64 -0.04 -0.03 0.00 -0.00 0.00 0.00 43.42 44.00 1kkd n LEU 21 CO 0.62 -0.03 1.61 -0.89 -0.00 0.00 0.00 177.39 178.70 1kkd s THR 22 N -2.01 3.85 0.52 1.47 2.01 -1.26 -4.95 115.64 115.26 1kkd s THR 22 Ca -0.01 -1.07 -0.07 0.00 0.31 0.00 0.00 61.69 60.85 1kkd s THR 22 Cb 0.00 -4.85 0.12 0.00 0.01 0.00 0.00 72.50 67.78 1kkd s THR 22 CO 0.01 -1.66 0.71 2.29 -0.69 0.00 0.00 174.62 175.28 1kkd n LYS 23 N 8.65 -0.52 0.00 4.92 2.85 -1.26 -5.10 118.16 127.70 1kkd n LYS 23 Ca 0.41 -1.24 0.00 0.00 -1.05 0.00 0.00 58.31 56.43 1kkd n LYS 23 Cb 0.48 -0.68 0.00 0.00 -0.65 0.00 0.00 35.03 34.18 1kkd n LYS 23 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 177.40 175.22 1kkd n ARG 24 N -2.46 1.60 -1.19 -1.58 0.63 -1.26 -4.86 116.66 107.54 1kkd n ARG 24 Ca 0.09 0.00 -0.18 0.00 -0.92 0.00 0.00 57.85 56.84 1kkd n ARG 24 Cb 0.33 0.00 -0.10 0.00 0.45 0.00 0.00 32.46 33.14 1kkd n ARG 24 CO 0.00 0.00 0.00 1.33 -2.51 0.00 0.00 177.63 176.45 1kkd n VAL 25 N -0.02 3.08 -1.69 5.15 0.24 -1.26 -4.44 118.33 119.39 1kkd n VAL 25 Ca 0.00 -2.13 0.00 0.00 -2.04 0.00 0.00 64.34 60.17 1kkd n VAL 25 Cb 0.00 -1.74 0.00 0.00 -1.47 0.00 0.00 33.84 30.63 1kkd n VAL 25 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 1kkd n LYS 26 N 1.56 0.00 -2.62 7.34 0.00 -1.26 -3.60 118.16 119.57 1kkd n LYS 26 Ca 0.42 0.03 -0.03 0.00 0.00 0.00 0.00 58.31 58.73 1kkd n LYS 26 Cb 0.71 -3.07 -0.00 0.00 0.00 0.00 0.00 35.03 32.66 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 1.74 -1.12 0.01 3.14 3.02 -1.26 -4.67 115.26 116.11 1kkd n ASN 27 Ca 0.00 0.39 0.12 0.00 -0.03 0.00 0.00 54.58 55.05 1kkd n ASN 27 Cb 0.41 -1.10 0.50 0.00 -0.61 0.00 0.00 39.78 38.99 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 -2.59 2.09 -0.00 5.41 0.00 -1.24 -3.20 120.51 120.98 1kkd n ALA 28 Ca 0.00 -0.07 -0.13 0.00 0.00 0.00 0.00 53.44 53.24 1kkd n ALA 28 Cb 0.50 -1.39 -0.10 0.00 0.00 0.00 0.00 19.45 18.46 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 2.79 -0.05 -0.87 0.00 0.00 -1.85 -3.46 119.26 115.82 1kkd h ALA 29 Ca 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.64 1kkd h ALA 29 Cb 0.43 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1kkd h ALA 29 CO 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 179.25 179.00 1kkd n ALA 30 N -2.41 0.00 -2.03 0.00 0.00 -1.20 0.52 120.51 115.40 1kkd n ALA 30 Ca -0.09 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.37 1kkd n ALA 30 Cb 0.28 0.00 0.02 0.00 0.00 0.00 0.00 19.45 19.74 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 2.17 0.39 -1.38 0.00 3.02 -1.26 -4.96 115.26 113.25 1kkd n ASN 31 Ca 0.00 -2.11 -0.11 0.00 -0.03 0.00 0.00 54.58 52.33 1kkd n ASN 31 Cb 0.00 -0.24 -0.04 0.00 -0.61 0.00 0.00 39.78 38.89 1kkd n ASN 31 CO 0.00 0.00 0.00 1.33 -2.62 0.00 0.00 177.26 175.97 1kkd n VAL 32 N -0.02 -0.03 0.00 2.41 0.24 0.19 0.23 118.33 121.35 1kkd n VAL 32 Ca 0.03 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.33 1kkd n VAL 32 Cb 0.78 -1.05 0.00 0.00 -1.47 0.00 0.00 33.84 32.11 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 -1.77 0.00 0.24 1.34 7.94 -1.26 -4.10 117.00 119.40 1kkd n LEU 33 Ca -0.11 0.00 0.07 0.00 -1.11 0.00 0.00 56.01 54.86 1kkd n LEU 33 Cb 0.37 0.00 0.59 0.00 0.53 0.00 0.00 43.42 44.90 1kkd n LEU 33 CO 0.16 0.00 1.01 0.03 -1.11 0.00 0.00 177.39 177.49 1kkd h ARG 34 N 0.00 0.01 -5.89 1.96 -0.00 -1.94 -3.45 114.38 105.07 1kkd h ARG 34 Ca 0.00 -0.00 -0.36 0.00 -0.50 0.00 0.00 59.98 59.12 1kkd h ARG 34 Cb 0.00 -0.00 -0.16 0.00 0.00 0.00 0.00 29.97 29.81 1kkd h ARG 34 CO 0.00 0.07 -0.52 -0.85 0.00 0.00 0.00 179.97 178.67 1kkd n GLU 35 N -4.47 -2.42 0.30 0.04 0.28 0.62 -4.74 120.64 110.26 1kkd n GLU 35 Ca -0.03 0.24 0.17 0.00 -0.16 0.00 0.00 57.16 57.39 1kkd n GLU 35 Cb 0.14 -4.85 0.92 0.00 1.43 0.00 0.00 31.44 29.08 1kkd n GLU 35 CO 0.00 0.00 0.00 1.15 -0.16 0.00 0.00 177.13 178.12 1kkd h THR 36 N -0.68 0.29 -0.46 3.84 2.02 -1.88 0.55 112.91 116.59 1kkd h THR 36 Ca -0.37 -0.25 -0.10 0.00 0.77 0.00 0.00 66.41 66.46 1kkd h THR 36 Cb 1.24 1.19 -0.06 0.00 -1.74 0.00 0.00 68.15 68.78 1kkd h THR 36 CO 0.51 0.04 0.13 0.79 0.37 0.00 0.00 175.52 177.35 1kkd n TRP 37 N -3.41 1.57 0.00 3.16 7.02 -1.26 -3.04 117.44 121.48 1kkd n TRP 37 Ca -0.02 -0.74 0.00 0.00 -1.02 0.00 0.00 57.50 55.71 1kkd n TRP 37 Cb 0.16 -0.47 0.00 0.00 -2.42 0.00 0.00 31.31 28.58 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 0.12 0.00 -0.14 -0.99 7.99 0.54 -4.86 117.00 119.66 1kkd n LEU 38 Ca 0.25 0.00 -0.11 0.00 -0.01 0.00 0.00 56.01 56.14 1kkd n LEU 38 Cb 1.00 0.01 0.02 0.00 -0.11 0.00 0.00 43.42 44.34 1kkd n LEU 38 CO 0.27 -0.24 0.67 0.16 -1.51 0.00 0.00 177.39 176.74 1kkd h ILE 39 N 0.00 1.27 -0.88 -0.08 3.07 -0.21 -3.45 117.51 117.23 1kkd h ILE 39 Ca 0.00 -1.39 -0.47 0.00 1.55 0.00 0.00 64.86 64.55 1kkd h ILE 39 Cb 0.00 1.16 0.09 0.00 -0.27 0.00 0.00 36.82 37.80 1kkd h ILE 39 CO 0.00 0.48 -0.48 0.00 -1.05 0.00 0.00 178.15 177.10 1kkd n TYR 40 N -4.10 -0.72 -3.68 0.16 4.11 -1.17 -4.97 117.16 106.78 1kkd n TYR 40 Ca -0.00 0.62 -0.14 0.00 -0.00 0.00 0.00 57.90 58.39 1kkd n TYR 40 Cb 0.46 -1.38 -0.09 0.00 -0.00 0.00 0.00 39.34 38.34 1kkd n TYR 40 CO 0.00 0.00 0.00 -1.59 -0.00 0.00 0.00 176.86 175.27 1kkd s LYS 41 N -0.72 0.66 0.00 -3.48 0.00 -1.26 -4.95 119.74 109.98 1kkd s LYS 41 Ca 0.45 0.66 0.00 0.00 0.00 0.00 0.00 55.97 57.08 1kkd s LYS 41 Cb -0.61 0.32 0.00 0.00 0.00 0.00 0.00 37.83 37.54 1kkd s LYS 41 CO 0.42 -0.10 0.00 -1.71 0.00 0.00 0.00 175.35 173.96 1kkd n ASN 42 N 2.57 0.00 -4.28 0.03 2.85 -1.26 -4.73 115.26 110.44 1kkd n ASN 42 Ca -0.14 0.00 -0.24 0.00 -0.11 0.00 0.00 54.58 54.09 1kkd n ASN 42 Cb 0.56 0.00 -0.09 0.00 1.24 0.00 0.00 39.78 41.49 1kkd n ASN 42 CO 0.00 0.00 0.00 0.42 -2.11 0.00 0.00 177.26 175.57 1kkd s THR 43 N 0.00 0.84 -0.39 -0.44 -4.23 -1.26 -5.09 115.64 105.07 1kkd s THR 43 Ca 0.00 -2.00 0.05 0.00 -1.18 0.00 0.00 61.69 58.56 1kkd s THR 43 Cb 0.00 -2.53 0.31 0.00 1.34 0.00 0.00 72.50 71.62 1kkd s THR 43 CO 0.00 0.00 1.25 2.29 -0.54 0.00 0.00 174.62 177.62 1kkd n LYS 44 N -0.81 0.61 -3.05 3.99 0.00 -1.26 -4.84 118.16 112.80 1kkd n LYS 44 Ca -0.05 -1.31 -0.39 0.00 -0.00 0.00 0.00 58.31 56.56 1kkd n LYS 44 Cb 0.66 -0.49 -0.01 0.00 -0.00 0.00 0.00 35.03 35.19 1kkd n LYS 44 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.40 178.87 1kkd n LEU 45 N 0.24 5.92 -3.49 -5.58 -0.00 -1.26 -4.90 117.00 107.93 1kkd n LEU 45 Ca -0.03 -5.30 -0.23 0.00 -0.00 0.00 0.00 56.01 50.45 1kkd n LEU 45 Cb 0.73 -1.11 -0.13 0.00 -0.00 0.00 0.00 43.42 42.91 1kkd n LEU 45 CO -0.04 1.83 -0.26 -0.69 -0.00 0.00 0.00 177.39 178.23 1kkd s VAL 46 N -2.96 -0.22 0.05 1.47 1.01 -1.26 -5.13 120.40 113.36 1kkd s VAL 46 Ca 0.34 -0.54 -0.18 0.00 0.00 0.00 0.00 61.98 61.60 1kkd s VAL 46 Cb 0.09 -0.92 0.03 0.00 0.00 0.00 0.00 36.38 35.59 1kkd s VAL 46 CO 0.05 -0.54 0.40 -1.59 0.00 0.00 0.00 175.10 173.42 1kkd s LYS 47 N 2.22 0.92 0.01 2.72 0.00 -1.26 -5.11 119.74 119.23 1kkd s LYS 47 Ca 0.08 -0.39 -0.31 0.00 0.00 0.00 0.00 55.97 55.35 1kkd s LYS 47 Cb -0.15 0.41 -0.10 0.00 0.00 0.00 0.00 37.83 37.99 1kkd s LYS 47 CO -0.31 -0.32 1.96 0.36 0.00 0.00 0.00 175.35 177.05 1kkd n LYS 48 N 0.47 2.71 -0.91 1.78 2.85 -1.26 -4.90 118.16 118.91 1kkd n LYS 48 Ca -0.18 0.99 -0.36 0.00 -1.05 0.00 0.00 58.31 57.71 1kkd n LYS 48 Cb 0.60 -2.93 0.07 0.00 -0.65 0.00 0.00 35.03 32.13 1kkd n LYS 48 CO 0.00 0.00 0.00 -0.89 -0.05 0.00 0.00 177.40 176.46 1kkd n ILE 49 N 5.47 0.00 -2.01 0.58 2.08 -1.26 -4.58 119.36 119.64 1kkd n ILE 49 Ca 0.21 -0.27 0.00 0.00 0.56 0.00 0.00 62.75 63.25 1kkd n ILE 49 Cb 0.38 -0.22 0.00 0.00 -0.75 0.00 0.00 39.64 39.05 1kkd n ILE 49 CO 0.00 0.00 0.00 -0.67 0.56 0.00 0.00 176.55 176.44 1kkd n ASP 50 N 1.74 -8.08 0.00 4.38 2.03 -1.26 -5.03 116.55 110.33 1kkd n ASP 50 Ca 0.00 1.41 0.00 0.00 0.52 0.00 0.00 54.79 56.72 1kkd n ASP 50 Cb 0.62 -4.43 0.00 0.00 -0.72 0.00 0.00 41.12 36.59 1kkd n ASP 50 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1kkd n HIS 51 N 1.52 -0.24 -4.42 -0.67 1.44 -1.26 -5.15 115.22 106.44 1kkd n HIS 51 Ca 0.00 0.00 -0.30 0.00 -2.01 0.00 0.00 57.72 55.41 1kkd n HIS 51 Cb 0.00 0.05 -0.04 0.00 0.12 0.00 0.00 29.99 30.12 1kkd n HIS 51 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1kkd n ALA 52 N -1.24 0.59 -0.06 1.59 0.00 -1.26 -5.05 120.51 115.08 1kkd n ALA 52 Ca 0.00 -2.25 -0.08 0.00 0.00 0.00 0.00 53.44 51.10 1kkd n ALA 52 Cb 0.00 1.12 -0.06 0.00 0.00 0.00 0.00 19.45 20.51 1kkd n ALA 52 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1kkd h LYS 53 N 0.00 -0.26 -4.30 0.00 1.79 -2.01 -3.48 116.57 108.32 1kkd h LYS 53 Ca -0.39 0.02 0.01 0.00 -2.18 0.00 0.00 60.65 58.10 1kkd h LYS 53 Cb 1.27 0.06 -0.08 0.00 -1.58 0.00 0.00 32.23 31.90 1kkd h LYS 53 CO 0.64 -0.17 -1.06 0.28 -1.08 0.00 0.00 179.45 178.06 1kkd n VAL 54 N -4.28-10.03 -2.01 0.50 0.31 -1.26 -5.09 118.33 96.46 1kkd n VAL 54 Ca -0.03 2.03 0.00 0.00 -0.01 0.00 0.00 64.34 66.33 1kkd n VAL 54 Cb 0.21 -5.57 0.00 0.00 -0.91 0.00 0.00 33.84 27.57 1kkd n VAL 54 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 1kkd n ARG 55 N 1.22 2.00 -1.68 5.55 3.00 -1.26 -5.06 116.66 120.42 1kkd n ARG 55 Ca -0.25 0.00 -0.64 0.00 -0.00 0.00 0.00 57.85 56.96 1kkd n ARG 55 Cb 0.38 0.00 -0.09 0.00 0.00 0.00 0.00 32.46 32.75 1kkd n ARG 55 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.63 179.26 1kkd n LYS 56 N 0.00 0.17 -3.15 -0.14 5.02 -1.26 -4.86 118.16 113.94 1kkd n LYS 56 Ca 0.00 0.06 0.05 0.00 -2.02 0.00 0.00 58.31 56.41 1kkd n LYS 56 Cb 0.00 -1.59 -0.01 0.00 -0.02 0.00 0.00 35.03 33.41 1kkd n LYS 56 CO 0.00 0.00 0.00 -1.58 -0.52 0.00 0.00 177.40 175.30 1kkd s HIS 57 N 2.30 -0.50 0.00 2.13 2.46 -1.26 -4.99 115.29 115.43 1kkd s HIS 57 Ca 1.00 0.40 0.00 0.00 0.47 0.00 0.00 55.06 56.93 1kkd s HIS 57 Cb -1.38 0.13 0.00 0.00 -0.13 0.00 0.00 32.58 31.19 1kkd s HIS 57 CO 0.73 -0.29 0.00 1.04 -2.47 0.00 0.00 174.74 173.76 1kkd n GLN 58 N 5.28 0.00 -4.15 2.88 1.13 -1.26 -4.67 117.38 116.60 1kkd n GLN 58 Ca 0.02 0.00 -0.27 0.00 -1.94 0.00 0.00 57.00 54.81 1kkd n GLN 58 Cb 0.56 0.00 -0.17 0.00 0.11 0.00 0.00 30.24 30.74 1kkd n GLN 58 CO 0.00 0.00 0.00 -0.98 -1.44 0.00 0.00 177.06 174.64 1kkd s ARG 59 N 0.00 1.76 1.02 -1.09 1.70 -1.26 -5.12 118.95 115.95 1kkd s ARG 59 Ca 0.00 -0.37 -0.20 0.00 -0.47 0.00 0.00 55.73 54.69 1kkd s ARG 59 Cb 0.00 -1.65 -0.08 0.00 -0.57 0.00 0.00 34.95 32.65 1kkd s ARG 59 CO 0.00 -0.17 -0.64 1.63 -1.08 0.00 0.00 175.30 175.04 1kkd n LYS 60 N 4.56 -0.39 -4.62 3.89 4.76 -1.26 -4.82 118.16 120.28 1kkd n LYS 60 Ca -0.16 -0.10 -0.28 0.00 -2.87 0.00 0.00 58.31 54.89 1kkd n LYS 60 Cb 0.51 -1.31 -0.11 0.00 -1.84 0.00 0.00 35.03 32.28 1kkd n LYS 60 CO 0.00 0.00 0.00 -0.06 -1.37 0.00 0.00 177.40 175.97 1kkd s PHE 61 N -2.12 2.49 0.26 2.13 0.08 -1.26 -4.93 117.98 114.62 1kkd s PHE 61 Ca 0.45 -0.68 0.01 0.00 0.12 0.00 0.00 56.93 56.83 1kkd s PHE 61 Cb -0.09 -1.77 -0.04 0.00 -0.57 0.00 0.00 43.02 40.55 1kkd s PHE 61 CO 0.71 0.44 0.13 -0.48 -0.10 0.00 0.00 175.22 175.92 1kkd s LEU 62 N -3.72 1.52 0.00 -0.37 2.34 -1.26 -5.07 118.68 112.12 1kkd s LEU 62 Ca 0.34 -1.45 0.00 0.00 0.06 0.00 0.00 54.13 53.07 1kkd s LEU 62 Cb 0.10 0.19 0.00 0.00 -0.56 0.00 0.00 46.19 45.92 1kkd s LEU 62 CO 0.17 -0.82 0.00 0.00 -1.06 0.00 0.00 176.35 174.64 1kkd n GLN 63 N -0.45 0.56 -1.20 1.48 10.64 -1.26 -4.45 117.38 122.70 1kkd n GLN 63 Ca 0.01 0.00 -0.07 0.00 -1.83 0.00 0.00 57.00 55.11 1kkd n GLN 63 Cb 0.66 0.00 -0.03 0.00 -0.86 0.00 0.00 30.24 30.01 1kkd n GLN 63 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1kkd n ALA 64 N -3.00 -0.10 -2.00 2.61 0.00 -1.26 -4.93 120.51 111.82 1kkd n ALA 64 Ca 0.00 0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.55 1kkd n ALA 64 Cb 0.00 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.37 1kkd n ALA 64 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 1kkd n ILE 65 N -2.65 0.00 -2.67 0.00 -5.35 -1.26 -4.99 119.36 102.43 1kkd n ILE 65 Ca -0.07 0.00 -0.18 0.00 -0.27 0.00 0.00 62.75 62.23 1kkd n ILE 65 Cb 0.30 0.00 0.01 0.00 -1.74 0.00 0.00 39.64 38.21 1kkd n ILE 65 CO 0.00 0.00 0.00 1.57 -1.76 0.00 0.00 176.55 176.36 1kkd n HIS 66 N 0.00 2.16 -3.81 4.28 -0.00 -1.26 -5.05 115.22 111.55 1kkd n HIS 66 Ca 0.00 -3.13 -0.13 0.00 -0.00 0.00 0.00 57.72 54.46 1kkd n HIS 66 Cb 0.00 -0.28 -0.15 0.00 -0.00 0.00 0.00 29.99 29.56 1kkd n HIS 66 CO 0.00 0.00 0.00 -0.65 -0.00 0.00 0.00 176.34 175.69 1kkd s GLN 67 N -3.24 0.03 0.23 1.57 -0.21 -1.26 -5.11 119.66 111.67 1kkd s GLN 67 Ca 0.38 0.15 0.00 0.00 0.02 0.00 0.00 55.36 55.91 1kkd s GLN 67 Cb 0.41 -0.10 0.00 0.00 1.00 0.00 0.00 33.01 34.32 1kkd s GLN 67 CO -0.07 -0.08 0.00 1.28 -2.12 0.00 0.00 175.29 174.29 1kkd n LEU 68 N 3.61 -0.46 -2.45 2.90 4.77 -1.26 -4.76 117.00 119.35 1kkd n LEU 68 Ca -0.20 1.02 -0.05 0.00 -0.03 0.00 0.00 56.01 56.75 1kkd n LEU 68 Cb 0.55 -2.72 0.01 0.00 -2.33 0.00 0.00 43.42 38.93 1kkd n LEU 68 CO 0.23 -2.27 0.01 0.54 -1.33 0.00 0.00 177.39 174.56 1kkd n ARG 69 N -3.13 -1.75 -2.70 3.23 1.74 -1.26 -5.05 116.66 107.74 1kkd n ARG 69 Ca -0.00 1.69 -0.03 0.00 -0.77 0.00 0.00 57.85 58.74 1kkd n ARG 69 Cb 0.41 -4.43 0.03 0.00 -1.02 0.00 0.00 32.46 27.44 1kkd n ARG 69 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1kkd s SER 70 N -2.06 -0.54 -0.00 0.55 1.04 -1.26 -4.99 113.70 106.43 1kkd s SER 70 Ca 0.16 -0.63 0.18 0.00 0.48 0.00 0.00 55.95 56.14 1kkd s SER 70 Cb -0.05 0.70 -0.20 0.00 0.10 0.00 0.00 66.02 66.58 1kkd s SER 70 CO 0.54 -0.02 0.74 0.52 0.98 0.00 0.00 173.24 176.01 1kkd n VAL 71 N 2.71 0.00 -3.42 5.02 0.31 -1.26 -4.90 118.33 116.79 1kkd n VAL 71 Ca 0.13 -0.09 0.01 0.00 -0.01 0.00 0.00 64.34 64.38 1kkd n VAL 71 Cb 0.63 0.96 -0.03 0.00 -0.91 0.00 0.00 33.84 34.49 1kkd n VAL 71 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 1kkd s LYS 72 N -2.70 0.44 0.36 5.55 1.02 -1.26 -5.02 119.74 118.12 1kkd s LYS 72 Ca 0.06 1.01 0.18 0.00 0.02 0.00 0.00 55.97 57.24 1kkd s LYS 72 Cb 0.13 0.60 1.25 0.00 -0.52 0.00 0.00 37.83 39.29 1kkd s LYS 72 CO 0.73 -0.24 1.60 0.52 -0.92 0.00 0.00 175.35 177.04 1kkd h MET 73 N 7.82 0.06 -2.61 1.68 2.86 -1.99 -3.46 114.93 119.29 1kkd h MET 73 Ca -0.18 -0.00 0.27 0.00 -2.06 0.00 0.00 59.70 57.73 1kkd h MET 73 Cb 1.12 -0.01 -0.10 0.00 0.06 0.00 0.00 31.60 32.67 1kkd h MET 73 CO 0.10 0.04 -0.58 0.39 1.06 0.00 0.00 176.91 177.93 1kkd n GLU 74 N -5.24 -2.23 -0.67 1.72 1.02 -1.26 -4.79 120.64 109.20 1kkd n GLU 74 Ca 0.36 1.61 -0.25 0.00 -0.02 0.00 0.00 57.16 58.86 1kkd n GLU 74 Cb 1.19 -2.77 0.12 0.00 -0.02 0.00 0.00 31.44 29.96 1kkd n GLU 74 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 1kkd n GLN 75 N -3.53 -1.51 -2.67 3.49 6.02 -1.26 -4.51 117.38 113.40 1kkd n GLN 75 Ca -0.02 -0.44 -0.05 0.00 -0.01 0.00 0.00 57.00 56.48 1kkd n GLN 75 Cb 0.63 -1.43 0.01 0.00 1.02 0.00 0.00 30.24 30.47 1kkd n GLN 75 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1kkd n ARG 76 N -0.85 -2.43 -4.34 -1.09 1.74 -1.26 -5.05 116.66 103.36 1kkd n ARG 76 Ca 0.02 2.14 -0.19 0.00 -0.77 0.00 0.00 57.85 59.05 1kkd n ARG 76 Cb 0.48 -5.16 -0.13 0.00 -1.02 0.00 0.00 32.46 26.63 1kkd n ARG 76 CO 0.00 0.00 0.00 0.21 -1.52 0.00 0.00 177.63 176.32 1kkd s LYS 77 N -2.16 0.86 0.31 5.56 2.20 -1.26 -5.11 119.74 120.15 1kkd s LYS 77 Ca 0.16 -0.66 0.09 0.00 -0.36 0.00 0.00 55.97 55.20 1kkd s LYS 77 Cb -0.04 -0.84 -0.04 0.00 -1.51 0.00 0.00 37.83 35.39 1kkd s LYS 77 CO 0.69 0.21 0.08 -0.48 -0.36 0.00 0.00 175.35 175.50 1kkd s LEU 78 N -0.96 3.23 0.00 5.43 2.34 -1.26 -4.97 118.68 122.50 1kkd s LEU 78 Ca 0.01 -0.73 0.00 0.00 0.06 0.00 0.00 54.13 53.47 1kkd s LEU 78 Cb -0.07 -1.72 0.00 0.00 -0.56 0.00 0.00 46.19 43.84 1kkd s LEU 78 CO 0.01 -0.18 0.00 -0.46 -1.06 0.00 0.00 176.35 174.66 1kkd n ASN 79 N -1.04 0.00 -0.10 1.48 0.23 -1.26 -5.00 115.26 109.57 1kkd n ASN 79 Ca -0.04 0.00 -0.11 0.00 -0.53 0.00 0.00 54.58 53.89 1kkd n ASN 79 Cb 0.60 0.00 -0.04 0.00 -2.08 0.00 0.00 39.78 38.27 1kkd n ASN 79 CO 0.00 0.00 0.00 -0.67 -0.93 0.00 0.00 177.26 175.66 1kkd n ASP 80 N -0.88 1.94 -2.78 0.53 2.03 -1.26 -5.09 116.55 111.04 1kkd n ASP 80 Ca 0.00 0.33 -0.03 0.00 0.52 0.00 0.00 54.79 55.61 1kkd n ASP 80 Cb 0.00 -0.75 -0.03 0.00 -0.72 0.00 0.00 41.12 39.63 1kkd n ASP 80 CO 0.00 0.00 0.00 1.67 -1.92 0.00 0.00 177.20 176.95 1kkd n GLN 81 N -4.43 -3.31 -3.56 -0.67 0.00 -1.26 -5.06 117.38 99.09 1kkd n GLN 81 Ca -0.19 2.62 -0.12 0.00 -0.00 0.00 0.00 57.00 59.32 1kkd n GLN 81 Cb 0.56 -3.81 -0.05 0.00 0.00 0.00 0.00 30.24 26.94 1kkd n GLN 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1kkd s ALA 82 N -0.71 -1.89 -0.30 1.69 0.00 -1.26 -5.16 121.76 114.13 1kkd s ALA 82 Ca -0.15 1.50 -0.15 0.00 0.00 0.00 0.00 51.96 53.16 1kkd s ALA 82 Cb 0.01 -0.51 0.17 0.00 0.00 0.00 0.00 23.12 22.80 1kkd s ALA 82 CO 0.55 -0.34 1.03 -0.80 0.00 0.00 0.00 175.76 176.20 1kkd s ASN 83 N -1.18 -0.51 -0.28 0.00 0.01 -1.26 -5.13 114.94 106.59 1kkd s ASN 83 Ca -0.04 0.62 0.00 0.00 -0.71 0.00 0.00 52.86 52.73 1kkd s ASN 83 Cb -0.00 1.55 0.14 0.00 0.41 0.00 0.00 41.25 43.35 1kkd s ASN 83 CO 0.03 -0.10 0.34 0.42 -1.51 0.00 0.00 177.10 176.29 1kkd s THR 84 N 2.49 -0.51 -0.40 1.60 -4.23 -1.26 -4.96 115.64 108.37 1kkd s THR 84 Ca -0.01 -0.34 0.09 0.00 -1.18 0.00 0.00 61.69 60.25 1kkd s THR 84 Cb -0.06 -0.95 -0.10 0.00 1.34 0.00 0.00 72.50 72.72 1kkd s THR 84 CO -0.16 -0.34 0.37 0.00 -0.54 0.00 0.00 174.62 173.95 1kkd n LEU 85 N 5.33 0.39 -2.88 4.79 -0.00 -1.26 -4.60 117.00 118.78 1kkd n LEU 85 Ca -0.01 -0.45 -0.31 0.00 -0.00 0.00 0.00 56.01 55.24 1kkd n LEU 85 Cb 0.48 0.00 -0.01 0.00 -0.00 0.00 0.00 43.42 43.89 1kkd n LEU 85 CO 0.01 0.10 0.51 1.33 -0.00 0.00 0.00 177.39 179.34 1kkd n VAL 86 N -1.28 3.33 -4.40 1.47 0.24 -1.26 -4.97 118.33 111.46 1kkd n VAL 86 Ca 0.01 -5.27 -0.21 0.00 -2.04 0.00 0.00 64.34 56.84 1kkd n VAL 86 Cb 0.15 -1.36 -0.09 0.00 -1.47 0.00 0.00 33.84 31.08 1kkd n VAL 86 CO 0.00 0.00 0.00 -1.81 -2.14 0.00 0.00 176.83 172.88 1kkd s ASP 87 N -2.91 1.98 -0.21 -1.34 1.11 -1.26 -4.42 116.67 109.62 1kkd s ASP 87 Ca 0.48 -1.54 -0.03 0.00 0.18 0.00 0.00 52.55 51.64 1kkd s ASP 87 Cb 0.33 0.32 0.03 0.00 1.07 0.00 0.00 42.92 44.66 1kkd s ASP 87 CO -0.19 -0.84 0.07 0.00 1.18 0.00 0.00 175.17 175.39 1kkd n LEU 88 N -0.68 -0.09 0.01 1.23 -0.00 -1.26 -4.12 117.00 112.09 1kkd n LEU 88 Ca -0.01 0.25 0.00 0.00 -0.00 0.00 0.00 56.01 56.24 1kkd n LEU 88 Cb 0.65 -0.95 0.00 0.00 -0.00 0.00 0.00 43.42 43.12 1kkd n LEU 88 CO 0.36 0.01 0.00 0.00 -0.00 0.00 0.00 177.39 177.77 1kkd n ALA 89 N -2.39 0.62 -2.77 1.47 0.00 -1.26 -5.06 120.51 111.11 1kkd n ALA 89 Ca 0.01 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 53.02 1kkd n ALA 89 Cb 0.44 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.84 1kkd n ALA 89 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 1kkd s LYS 90 N -1.06 3.18 0.00 0.00 2.20 -1.26 -4.80 119.74 118.00 1kkd s LYS 90 Ca 0.00 -0.72 0.09 0.00 -0.36 0.00 0.00 55.97 54.97 1kkd s LYS 90 Cb 0.00 -4.11 -0.06 0.00 -1.51 0.00 0.00 37.83 32.15 1kkd s LYS 90 CO 0.00 -1.40 0.44 -2.37 -0.36 0.00 0.00 175.35 171.66 1kkd n THR 91 N 5.83 0.00 0.00 3.43 5.66 -1.26 -4.62 114.28 123.32 1kkd n THR 91 Ca -0.04 -0.34 0.00 0.00 -3.05 0.00 0.00 64.05 60.62 1kkd n THR 91 Cb 0.46 1.04 0.00 0.00 -1.55 0.00 0.00 70.33 70.27 1kkd n THR 91 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02