#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kkd s LYS 2 N 0.00 0.89 -0.01 2.89 3.01 -1.26 -5.17 119.74 120.10 1kkd s LYS 2 Ca 0.00 -0.05 0.04 0.00 -1.01 0.00 0.00 55.97 54.95 1kkd s LYS 2 Cb 0.00 0.41 -0.03 0.00 -1.01 0.00 0.00 37.83 37.20 1kkd s LYS 2 CO 0.00 -0.28 -0.10 -0.51 0.51 0.00 0.00 175.35 174.97 1kkd s LEU 3 N -1.44 2.97 0.22 3.17 2.01 -1.26 -5.12 118.68 119.23 1kkd s LEU 3 Ca -0.11 -0.19 -0.05 0.00 0.01 0.00 0.00 54.13 53.80 1kkd s LEU 3 Cb -0.02 -1.68 -0.03 0.00 0.01 0.00 0.00 46.19 44.47 1kkd s LEU 3 CO 0.05 0.30 0.26 -1.61 1.01 0.00 0.00 176.35 176.36 1kkd s GLU 4 N -1.17 1.35 0.05 1.70 8.01 -1.26 -5.07 118.70 122.30 1kkd s GLU 4 Ca 0.15 -1.52 -0.12 0.00 0.01 0.00 0.00 54.97 53.49 1kkd s GLU 4 Cb -0.11 0.34 -0.04 0.00 -4.31 0.00 0.00 34.13 30.01 1kkd s GLU 4 CO 0.05 -0.49 1.20 -0.07 0.01 0.00 0.00 175.26 175.96 1kkd h LEU 5 N 2.47 -0.67 0.00 1.80 4.07 -2.09 -3.46 115.31 117.43 1kkd h LEU 5 Ca -0.32 0.08 0.00 0.00 0.08 0.00 0.00 57.88 57.72 1kkd h LEU 5 Cb 1.25 0.27 0.00 0.00 1.08 0.00 0.00 40.66 43.26 1kkd h LEU 5 CO 0.46 -0.17 0.00 0.35 -1.08 0.00 0.00 178.44 178.01 1kkd n THR 6 N -3.67 0.00 -1.82 0.22 -2.24 -1.26 -4.80 114.28 100.71 1kkd n THR 6 Ca -0.02 0.00 -0.06 0.00 -2.27 0.00 0.00 64.05 61.70 1kkd n THR 6 Cb 0.13 0.00 0.01 0.00 -2.10 0.00 0.00 70.33 68.37 1kkd n THR 6 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1kkd n LYS 7 N -0.28 -0.37 -2.70 -0.78 5.02 -1.26 -4.75 118.16 113.03 1kkd n LYS 7 Ca 0.00 0.43 -0.43 0.00 -2.02 0.00 0.00 58.31 56.30 1kkd n LYS 7 Cb 0.00 -0.58 0.01 0.00 -0.02 0.00 0.00 35.03 34.44 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 0.51 5.29 -0.19 7.82 0.00 -1.26 -4.74 120.51 127.95 1kkd n ALA 8 Ca -0.01 -4.59 -0.08 0.00 0.00 0.00 0.00 53.44 48.75 1kkd n ALA 8 Cb 0.25 -2.62 0.14 0.00 0.00 0.00 0.00 19.45 17.21 1kkd n ALA 8 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1kkd n GLU 9 N 2.40 2.14 -0.03 0.00 0.00 -1.26 -3.83 120.64 120.07 1kkd n GLU 9 Ca 0.32 -1.70 -0.05 0.00 0.00 0.00 0.00 57.16 55.74 1kkd n GLU 9 Cb 0.34 -1.74 -0.02 0.00 0.00 0.00 0.00 31.44 30.02 1kkd n GLU 9 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.13 177.49 1kkd n LYS 10 N -0.19 0.12 -1.21 5.31 2.85 -1.26 -5.13 118.16 118.66 1kkd n LYS 10 Ca 0.28 0.04 0.15 0.00 -1.05 0.00 0.00 58.31 57.72 1kkd n LYS 10 Cb 1.04 -0.94 -0.05 0.00 -0.65 0.00 0.00 35.03 34.43 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 -2.89 -2.88 -0.47 5.58 8.25 -1.25 -4.76 115.22 116.81 1kkd n HIS 11 Ca -0.10 1.49 0.00 0.00 -0.26 0.00 0.00 57.72 58.85 1kkd n HIS 11 Cb 0.59 -2.62 0.00 0.00 1.12 0.00 0.00 29.99 29.08 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 -3.68 0.36 0.00 1.59 3.14 -1.26 -5.04 118.33 113.45 1kkd n VAL 12 Ca -0.02 -0.45 0.00 0.00 -2.96 0.00 0.00 64.34 60.91 1kkd n VAL 12 Cb 0.64 0.97 0.00 0.00 -1.06 0.00 0.00 33.84 34.39 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 0.00 -2.79 1.45 8.25 -1.26 -3.70 115.22 116.99 1kkd n HIS 13 Ca 0.00 0.00 0.02 0.00 -0.26 0.00 0.00 57.72 57.48 1kkd n HIS 13 Cb 0.29 0.00 0.01 0.00 1.12 0.00 0.00 29.99 31.40 1kkd n HIS 13 CO 0.00 0.00 0.00 1.21 0.64 0.00 0.00 176.34 178.19 1kkd s ASN 14 N -2.17 -0.22 -0.38 0.41 3.84 -1.26 -5.12 114.94 110.04 1kkd s ASN 14 Ca 0.00 -0.09 0.07 0.00 0.21 0.00 0.00 52.86 53.05 1kkd s ASN 14 Cb 0.00 0.41 0.18 0.00 -0.55 0.00 0.00 41.25 41.29 1kkd s ASN 14 CO 0.00 -0.03 0.58 -0.36 -2.79 0.00 0.00 177.10 174.50 1kkd s PHE 15 N 2.13 -1.53 0.00 0.43 0.08 -1.24 -4.72 117.98 113.12 1kkd s PHE 15 Ca 0.17 0.26 0.00 0.00 0.12 0.00 0.00 56.93 57.47 1kkd s PHE 15 Cb 0.03 0.20 0.00 0.00 -0.57 0.00 0.00 43.02 42.68 1kkd s PHE 15 CO -0.17 -1.13 0.00 0.00 -0.10 0.00 0.00 175.22 173.83 1kkd n MET 16 N 4.61 0.00 -0.07 0.44 0.00 -1.26 -4.99 117.12 115.85 1kkd n MET 16 Ca 0.10 0.00 -0.22 0.00 0.00 0.00 0.00 57.70 57.57 1kkd n MET 16 Cb 0.55 0.00 -0.12 0.00 0.00 0.00 0.00 33.22 33.64 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 0.00 0.63 0.00 3.17 2.81 -1.26 -5.01 117.12 117.46 1kkd n MET 17 Ca 0.00 0.44 0.00 0.00 -1.81 0.00 0.00 57.70 56.33 1kkd n MET 17 Cb 0.00 -1.71 0.00 0.00 -0.71 0.00 0.00 33.22 30.80 1kkd n MET 17 CO 0.00 0.00 0.00 -3.47 1.51 0.00 0.00 175.97 174.01 1kkd n ASP 18 N -4.09 0.00 -0.30 7.83 -0.08 -1.26 -4.97 116.55 113.69 1kkd n ASP 18 Ca -0.34 0.00 0.11 0.00 -1.51 0.00 0.00 54.79 53.05 1kkd n ASP 18 Cb 0.82 0.00 0.35 0.00 2.34 0.00 0.00 41.12 44.63 1kkd n ASP 18 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1kkd h THR 19 N 0.00 0.84 0.00 5.18 1.03 -1.95 -3.38 112.91 114.63 1kkd h THR 19 Ca 0.00 -0.26 -0.02 0.00 -0.01 0.00 0.00 66.41 66.12 1kkd h THR 19 Cb 0.00 0.01 -0.02 0.00 -1.07 0.00 0.00 68.15 67.07 1kkd h THR 19 CO 0.00 0.14 -0.04 1.67 -0.01 0.00 0.00 175.52 177.28 1kkd n GLN 20 N -4.59 0.16 -2.60 0.00 7.27 -1.26 -4.95 117.38 111.41 1kkd n GLN 20 Ca 0.18 -0.17 -0.03 0.00 0.07 0.00 0.00 57.00 57.05 1kkd n GLN 20 Cb 0.46 0.15 -0.00 0.00 2.41 0.00 0.00 30.24 33.25 1kkd n GLN 20 CO 0.00 0.00 0.00 1.47 0.07 0.00 0.00 177.06 178.60 1kkd n LEU 21 N -0.18 -0.08 -4.57 1.69 -0.00 -1.26 -4.75 117.00 107.85 1kkd n LEU 21 Ca -0.03 0.40 -0.42 0.00 -0.00 0.00 0.00 56.01 55.97 1kkd n LEU 21 Cb 0.51 -1.07 -0.02 0.00 -0.00 0.00 0.00 43.42 42.84 1kkd n LEU 21 CO -0.02 0.00 1.66 -0.89 -0.00 0.00 0.00 177.39 178.14 1kkd s THR 22 N -2.08 3.99 0.19 1.47 2.01 -1.26 -4.88 115.64 115.07 1kkd s THR 22 Ca 0.04 -1.17 0.02 0.00 0.31 0.00 0.00 61.69 60.89 1kkd s THR 22 Cb -0.03 -5.10 -0.01 0.00 0.01 0.00 0.00 72.50 67.38 1kkd s THR 22 CO 0.05 -1.96 0.22 2.29 -0.69 0.00 0.00 174.62 174.53 1kkd n LYS 23 N 8.71 0.32 -0.15 4.92 2.85 -1.26 -5.08 118.16 128.47 1kkd n LYS 23 Ca 0.39 -1.72 0.00 0.00 -1.05 0.00 0.00 58.31 55.93 1kkd n LYS 23 Cb 0.49 1.53 0.00 0.00 -0.65 0.00 0.00 35.03 36.40 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 -0.34 1.73 -1.15 -1.58 0.00 -1.26 -4.93 116.66 109.14 1kkd n ARG 24 Ca 0.02 0.00 -0.18 0.00 -0.00 0.00 0.00 57.85 57.70 1kkd n ARG 24 Cb 0.33 0.00 -0.08 0.00 0.00 0.00 0.00 32.46 32.72 1kkd n ARG 24 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.63 179.18 1kkd n VAL 25 N -0.37 3.01 -1.44 5.15 3.14 -1.26 -4.48 118.33 122.08 1kkd n VAL 25 Ca 0.00 -2.06 0.00 0.00 -2.96 0.00 0.00 64.34 59.32 1kkd n VAL 25 Cb 0.00 -1.69 0.00 0.00 -1.06 0.00 0.00 33.84 31.09 1kkd n VAL 25 CO 0.00 0.00 0.00 1.17 -6.46 0.00 0.00 176.83 171.54 1kkd n LYS 26 N 1.43 0.00 -2.57 1.45 3.00 -1.26 -3.79 118.16 116.42 1kkd n LYS 26 Ca 0.40 0.00 -0.02 0.00 -0.00 0.00 0.00 58.31 58.69 1kkd n LYS 26 Cb 0.68 -1.77 -0.00 0.00 0.00 0.00 0.00 35.03 33.93 1kkd n LYS 26 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.40 175.69 1kkd n ASN 27 N -0.78 -1.03 0.01 3.14 5.15 -1.26 -4.66 115.26 115.83 1kkd n ASN 27 Ca 0.00 0.40 0.09 0.00 -0.60 0.00 0.00 54.58 54.47 1kkd n ASN 27 Cb 0.37 -1.01 0.41 0.00 -0.53 0.00 0.00 39.78 39.02 1kkd n ASN 27 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1kkd n ALA 28 N -2.54 1.87 0.03 5.20 0.00 -1.25 -4.38 120.51 119.44 1kkd n ALA 28 Ca 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.39 1kkd n ALA 28 Cb 0.49 -1.32 0.00 0.00 0.00 0.00 0.00 19.45 18.62 1kkd n ALA 28 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1kkd n ALA 29 N -1.53 1.66 -1.41 0.00 0.00 -1.26 -5.00 120.51 112.98 1kkd n ALA 29 Ca 0.04 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.34 1kkd n ALA 29 Cb 0.23 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.62 1kkd n ALA 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1kkd n ALA 30 N -2.63 -0.23 -0.69 0.00 0.00 -1.26 0.19 120.51 115.90 1kkd n ALA 30 Ca 0.00 0.24 0.00 0.00 0.00 0.00 0.00 53.44 53.68 1kkd n ALA 30 Cb 0.00 -1.73 0.00 0.00 0.00 0.00 0.00 19.45 17.72 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 -0.96 -1.75 -2.50 0.00 3.02 -1.26 -3.99 115.26 107.81 1kkd n ASN 31 Ca -0.15 0.00 -0.01 0.00 -0.03 0.00 0.00 54.58 54.39 1kkd n ASN 31 Cb 0.57 -0.29 -0.00 0.00 -0.61 0.00 0.00 39.78 39.44 1kkd n ASN 31 CO 0.00 0.00 0.00 0.52 -2.62 0.00 0.00 177.26 175.16 1kkd n VAL 32 N -2.58 0.00 0.00 2.41 0.31 0.50 0.21 118.33 119.18 1kkd n VAL 32 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1kkd n VAL 32 Cb 0.00 -0.01 0.00 0.00 -0.91 0.00 0.00 33.84 32.92 1kkd n VAL 32 CO 0.00 0.00 0.00 -0.11 -1.32 0.00 0.00 176.83 175.40 1kkd n LEU 33 N -2.47 0.00 0.01 7.52 0.00 -1.26 -3.74 117.00 117.07 1kkd n LEU 33 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 56.01 55.81 1kkd n LEU 33 Cb 0.49 0.00 -0.14 0.00 0.00 0.00 0.00 43.42 43.76 1kkd n LEU 33 CO 0.02 0.00 -0.08 -0.09 0.00 0.00 0.00 177.39 177.24 1kkd h ARG 34 N 0.00 0.23 -3.23 1.96 2.43 -1.77 -3.48 114.38 110.52 1kkd h ARG 34 Ca 0.00 -0.39 -0.18 0.00 -0.81 0.00 0.00 59.98 58.59 1kkd h ARG 34 Cb 0.00 0.15 0.06 0.00 -0.42 0.00 0.00 29.97 29.76 1kkd h ARG 34 CO 0.00 1.19 -0.31 -1.91 -1.51 0.00 0.00 179.97 177.43 1kkd n GLU 35 N -4.14 -3.67 -0.86 0.20 0.00 0.57 -4.91 120.64 107.83 1kkd n GLU 35 Ca -0.18 0.38 -0.14 0.00 0.00 0.00 0.00 57.16 57.22 1kkd n GLU 35 Cb 0.80 -4.06 0.02 0.00 0.00 0.00 0.00 31.44 28.20 1kkd n GLU 35 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.13 179.54 1kkd n THR 36 N -3.65 2.67 -1.18 6.31 -1.04 -1.26 -2.86 114.28 113.27 1kkd n THR 36 Ca 0.00 -1.52 0.00 0.00 -2.04 0.00 0.00 64.05 60.49 1kkd n THR 36 Cb 0.53 -1.41 0.00 0.00 -1.82 0.00 0.00 70.33 67.63 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 0.69 0.00 0.00 -1.42 7.02 -1.26 -4.58 117.44 117.89 1kkd n TRP 37 Ca 0.26 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.74 1kkd n TRP 37 Cb 0.57 0.02 0.00 0.00 -2.42 0.00 0.00 31.31 29.48 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 0.04 -0.99 7.99 -1.18 -4.83 117.00 118.03 1kkd n LEU 38 Ca 0.00 0.00 0.11 0.00 -0.01 0.00 0.00 56.01 56.11 1kkd n LEU 38 Cb 0.51 0.00 -0.02 0.00 -0.11 0.00 0.00 43.42 43.80 1kkd n LEU 38 CO 0.00 0.00 -0.12 2.30 -1.51 0.00 0.00 177.39 178.06 1kkd n ILE 39 N -1.47 0.23 -0.09 -0.08 -5.35 -1.14 -4.94 119.36 106.53 1kkd n ILE 39 Ca 0.00 -0.34 -0.08 0.00 -0.27 0.00 0.00 62.75 62.06 1kkd n ILE 39 Cb 0.00 0.07 0.08 0.00 -1.74 0.00 0.00 39.64 38.05 1kkd n ILE 39 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1kkd n TYR 40 N -2.15 -2.24 -3.93 4.28 4.11 -1.26 -5.03 117.16 110.93 1kkd n TYR 40 Ca 0.01 -0.18 -0.21 0.00 -0.00 0.00 0.00 57.90 57.51 1kkd n TYR 40 Cb 0.48 -0.38 -0.17 0.00 -0.00 0.00 0.00 39.34 39.27 1kkd n TYR 40 CO 0.00 0.00 0.00 0.15 -0.00 0.00 0.00 176.86 177.01 1kkd s LYS 41 N -3.20 0.68 -0.16 -3.48 3.01 -1.26 -5.00 119.74 110.34 1kkd s LYS 41 Ca 0.17 0.02 -0.15 0.00 -1.01 0.00 0.00 55.97 55.00 1kkd s LYS 41 Cb -0.03 -0.89 -0.06 0.00 -1.01 0.00 0.00 37.83 35.84 1kkd s LYS 41 CO 0.15 -0.20 -0.31 -1.71 0.51 0.00 0.00 175.35 173.78 1kkd n ASN 42 N 4.64 1.81 -4.16 2.83 2.85 -1.26 -5.00 115.26 116.97 1kkd n ASN 42 Ca -0.16 0.30 -0.41 0.00 -0.11 0.00 0.00 54.58 54.21 1kkd n ASN 42 Cb 0.50 -0.69 -0.01 0.00 1.24 0.00 0.00 39.78 40.83 1kkd n ASN 42 CO 0.00 0.00 0.00 1.07 -2.11 0.00 0.00 177.26 176.22 1kkd n THR 43 N -4.30 0.75 -2.16 -0.44 5.66 -1.26 -4.28 114.28 108.25 1kkd n THR 43 Ca -0.17 -0.48 -0.02 0.00 -3.05 0.00 0.00 64.05 60.33 1kkd n THR 43 Cb 0.51 0.00 -0.01 0.00 -1.55 0.00 0.00 70.33 69.28 1kkd n THR 43 CO 0.00 0.00 0.00 0.29 -3.05 0.00 0.00 175.07 172.31 1kkd n LYS 44 N 1.26 -3.90 -3.05 1.09 4.76 -1.26 -5.02 118.16 112.04 1kkd n LYS 44 Ca 0.11 2.97 -0.16 0.00 -2.87 0.00 0.00 58.31 58.37 1kkd n LYS 44 Cb 0.37 -3.94 0.00 0.00 -1.84 0.00 0.00 35.03 29.62 1kkd n LYS 44 CO 0.00 0.00 0.00 1.47 -1.37 0.00 0.00 177.40 177.50 1kkd n LEU 45 N 1.39 -0.21 -3.63 -0.35 -0.00 -1.26 -5.06 117.00 107.88 1kkd n LEU 45 Ca -0.12 -4.58 -0.27 0.00 -0.00 0.00 0.00 56.01 51.04 1kkd n LEU 45 Cb 0.19 0.78 -0.17 0.00 -0.00 0.00 0.00 43.42 44.22 1kkd n LEU 45 CO 0.11 2.21 -0.34 0.54 -0.00 0.00 0.00 177.39 179.91 1kkd s VAL 46 N -1.50 0.06 0.27 1.47 0.11 -1.26 -5.14 120.40 114.41 1kkd s VAL 46 Ca 0.34 -0.31 -0.07 0.00 -2.93 0.00 0.00 61.98 59.01 1kkd s VAL 46 Cb 0.32 -0.72 -0.06 0.00 -1.53 0.00 0.00 36.38 34.39 1kkd s VAL 46 CO -0.08 -0.31 0.56 -1.59 -3.33 0.00 0.00 175.10 170.35 1kkd s LYS 47 N 2.07 3.69 -0.08 1.54 0.00 -1.26 -4.99 119.74 120.71 1kkd s LYS 47 Ca 0.02 0.11 -0.31 0.00 0.00 0.00 0.00 55.97 55.80 1kkd s LYS 47 Cb -0.16 -2.64 -0.09 0.00 0.00 0.00 0.00 37.83 34.94 1kkd s LYS 47 CO -0.11 0.24 2.03 0.36 0.00 0.00 0.00 175.35 177.87 1kkd n LYS 48 N -0.66 2.39 -0.39 1.78 -0.00 -1.26 -4.93 118.16 115.09 1kkd n LYS 48 Ca -0.01 0.83 -0.25 0.00 -0.00 0.00 0.00 58.31 58.88 1kkd n LYS 48 Cb 0.53 -2.96 0.23 0.00 -0.00 0.00 0.00 35.03 32.83 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 6.11 0.00 0.00 0.58 -5.35 -1.26 -5.00 119.36 114.44 1kkd n ILE 49 Ca 0.24 -0.07 0.00 0.00 -0.27 0.00 0.00 62.75 62.65 1kkd n ILE 49 Cb 0.38 -0.76 0.00 0.00 -1.74 0.00 0.00 39.64 37.52 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 -3.65 0.00 -2.10 7.28 8.00 -1.26 -5.12 116.55 119.70 1kkd n ASP 50 Ca 0.09 0.00 -0.02 0.00 0.71 0.00 0.00 54.79 55.57 1kkd n ASP 50 Cb 0.49 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.59 1kkd n ASP 50 CO 0.00 0.00 0.00 1.41 -0.39 0.00 0.00 177.20 178.22 1kkd n HIS 51 N -0.42 -1.75 0.00 1.24 8.25 -1.26 -5.09 115.22 116.19 1kkd n HIS 51 Ca 0.00 0.74 0.00 0.00 -0.26 0.00 0.00 57.72 58.20 1kkd n HIS 51 Cb 0.00 -2.70 0.00 0.00 1.12 0.00 0.00 29.99 28.41 1kkd n HIS 51 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1kkd n ALA 52 N -0.06 0.00 -0.06 -1.41 0.00 -1.26 -4.99 120.51 112.73 1kkd n ALA 52 Ca 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.39 1kkd n ALA 52 Cb 0.11 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.49 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 -0.00 0.84 -0.72 0.00 0.00 -1.26 -4.80 118.16 112.22 1kkd n LYS 53 Ca 0.00 0.06 -0.01 0.00 -0.00 0.00 0.00 58.31 58.36 1kkd n LYS 53 Cb 0.00 -1.27 -0.01 0.00 -0.00 0.00 0.00 35.03 33.75 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 -2.76 0.00 -1.27 0.58 3.14 -1.26 -5.12 118.33 111.64 1kkd n VAL 54 Ca -0.22 -0.13 0.00 0.00 -2.96 0.00 0.00 64.34 61.03 1kkd n VAL 54 Cb 0.78 0.36 0.00 0.00 -1.06 0.00 0.00 33.84 33.92 1kkd n VAL 54 CO 0.00 0.00 0.00 -1.14 -6.46 0.00 0.00 176.83 169.23 1kkd n ARG 55 N 0.06 -3.49 -2.31 1.45 0.63 -1.26 -4.96 116.66 106.78 1kkd n ARG 55 Ca -0.05 2.53 -0.31 0.00 -0.92 0.00 0.00 57.85 59.10 1kkd n ARG 55 Cb 0.67 -2.76 -0.02 0.00 0.45 0.00 0.00 32.46 30.81 1kkd n ARG 55 CO 0.00 0.00 0.00 -1.59 -2.51 0.00 0.00 177.63 173.53 1kkd s LYS 56 N -2.62 3.82 -0.31 -0.14 -2.85 -1.26 -5.04 119.74 111.34 1kkd s LYS 56 Ca 0.00 0.81 -0.11 0.00 -1.00 0.00 0.00 55.97 55.67 1kkd s LYS 56 Cb 0.00 -2.16 0.20 0.00 -2.06 0.00 0.00 37.83 33.81 1kkd s LYS 56 CO 0.00 -0.33 1.15 -3.38 0.10 0.00 0.00 175.35 172.89 1kkd s HIS 57 N -2.76 -0.08 0.59 1.78 -3.43 -1.26 -5.17 115.29 104.96 1kkd s HIS 57 Ca 0.56 -0.00 0.01 0.00 -0.80 0.00 0.00 55.06 54.83 1kkd s HIS 57 Cb -0.10 0.02 0.06 0.00 -1.43 0.00 0.00 32.58 31.12 1kkd s HIS 57 CO 0.38 -0.06 0.83 -0.65 -2.00 0.00 0.00 174.74 173.24 1kkd s GLN 58 N 1.56 2.34 0.25 -0.38 -0.21 -1.26 -5.12 119.66 116.84 1kkd s GLN 58 Ca 0.18 -0.85 0.01 0.00 0.02 0.00 0.00 55.36 54.72 1kkd s GLN 58 Cb 0.09 -2.44 -0.05 0.00 1.00 0.00 0.00 33.01 31.61 1kkd s GLN 58 CO -0.14 -0.90 0.10 -0.98 -2.12 0.00 0.00 175.29 171.24 1kkd s ARG 59 N -4.86 1.39 0.34 2.91 1.70 -1.26 -5.17 118.95 113.99 1kkd s ARG 59 Ca 0.59 -1.75 -0.02 0.00 -0.47 0.00 0.00 55.73 54.08 1kkd s ARG 59 Cb -0.09 -0.23 0.00 0.00 -0.57 0.00 0.00 34.95 34.06 1kkd s ARG 59 CO 0.40 -0.30 0.47 -1.59 -1.08 0.00 0.00 175.30 173.21 1kkd s LYS 60 N -4.04 1.91 -0.30 3.89 0.00 -1.26 -5.16 119.74 114.78 1kkd s LYS 60 Ca 0.37 -1.76 -0.07 0.00 0.00 0.00 0.00 55.97 54.52 1kkd s LYS 60 Cb 0.08 0.44 0.18 0.00 0.00 0.00 0.00 37.83 38.53 1kkd s LYS 60 CO 0.13 -0.79 0.84 -0.06 0.00 0.00 0.00 175.35 175.47 1kkd s PHE 61 N -3.07 -1.05 0.47 1.78 0.08 -1.26 -5.17 117.98 109.76 1kkd s PHE 61 Ca 0.30 1.01 0.03 0.00 0.12 0.00 0.00 56.93 58.40 1kkd s PHE 61 Cb -0.00 0.33 -0.03 0.00 -0.57 0.00 0.00 43.02 42.75 1kkd s PHE 61 CO 0.20 -0.58 0.04 -0.48 -0.10 0.00 0.00 175.22 174.30 1kkd s LEU 62 N 2.91 2.29 -0.10 -0.37 2.34 -1.26 -4.93 118.68 119.56 1kkd s LEU 62 Ca 0.11 -1.61 -0.09 0.00 0.06 0.00 0.00 54.13 52.59 1kkd s LEU 62 Cb -0.11 -0.58 0.01 0.00 -0.56 0.00 0.00 46.19 44.95 1kkd s LEU 62 CO -0.17 -0.81 0.15 0.00 -1.06 0.00 0.00 176.35 174.46 1kkd n GLN 63 N -1.12 -0.57 -2.91 1.48 6.02 -1.26 -4.96 117.38 114.06 1kkd n GLN 63 Ca -0.14 0.71 0.04 0.00 -0.01 0.00 0.00 57.00 57.61 1kkd n GLN 63 Cb 0.66 -0.95 0.00 0.00 1.02 0.00 0.00 30.24 30.98 1kkd n GLN 63 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1kkd s ALA 64 N -0.84 -4.75 0.00 -1.58 0.00 -1.26 -5.13 121.76 108.20 1kkd s ALA 64 Ca 0.09 1.49 0.00 0.00 0.00 0.00 0.00 51.96 53.54 1kkd s ALA 64 Cb -0.01 -3.00 0.00 0.00 0.00 0.00 0.00 23.12 20.11 1kkd s ALA 64 CO 0.20 -2.37 0.00 -0.89 0.00 0.00 0.00 175.76 172.70 1kkd n ILE 65 N 4.29 0.00 -2.68 0.00 2.08 -1.26 -5.03 119.36 116.77 1kkd n ILE 65 Ca 0.08 0.00 -0.18 0.00 0.56 0.00 0.00 62.75 63.21 1kkd n ILE 65 Cb 0.62 0.00 0.01 0.00 -0.75 0.00 0.00 39.64 39.52 1kkd n ILE 65 CO 0.00 0.00 0.00 1.41 0.56 0.00 0.00 176.55 178.52 1kkd n HIS 66 N 0.00 2.06 -3.24 1.39 8.25 -1.26 -5.02 115.22 117.40 1kkd n HIS 66 Ca 0.00 -3.11 -0.07 0.00 -0.26 0.00 0.00 57.72 54.28 1kkd n HIS 66 Cb 0.00 -0.29 0.01 0.00 1.12 0.00 0.00 29.99 30.83 1kkd n HIS 66 CO 0.00 0.00 0.00 0.94 0.64 0.00 0.00 176.34 177.92 1kkd n GLN 67 N -0.18 -0.63 -2.51 -0.41 7.27 -1.26 -4.83 117.38 114.83 1kkd n GLN 67 Ca 0.23 0.93 -0.42 0.00 0.07 0.00 0.00 57.00 57.81 1kkd n GLN 67 Cb 0.71 -1.26 -0.03 0.00 2.41 0.00 0.00 30.24 32.07 1kkd n GLN 67 CO 0.00 0.00 0.00 -0.51 0.07 0.00 0.00 177.06 176.62 1kkd s LEU 68 N -1.29 4.41 0.00 1.69 1.43 -1.26 -4.99 118.68 118.67 1kkd s LEU 68 Ca 0.07 1.97 0.00 0.00 -1.03 0.00 0.00 54.13 55.14 1kkd s LEU 68 Cb -0.01 -3.58 0.00 0.00 0.03 0.00 0.00 46.19 42.63 1kkd s LEU 68 CO 0.18 -0.35 0.00 -2.11 0.23 0.00 0.00 176.35 174.30 1kkd n ARG 69 N 3.45 0.00 -2.76 1.70 1.85 -1.26 -5.18 116.66 114.46 1kkd n ARG 69 Ca 0.06 0.00 -0.20 0.00 -1.00 0.00 0.00 57.85 56.72 1kkd n ARG 69 Cb 0.47 0.00 0.03 0.00 -1.05 0.00 0.00 32.46 31.91 1kkd n ARG 69 CO 0.00 0.00 0.00 -1.54 -0.01 0.00 0.00 177.63 176.08 1kkd s SER 70 N 0.00 5.40 -0.13 2.89 1.04 -1.26 -5.00 113.70 116.63 1kkd s SER 70 Ca 0.00 -0.15 0.17 0.00 0.48 0.00 0.00 55.95 56.44 1kkd s SER 70 Cb 0.00 -0.79 0.67 0.00 0.10 0.00 0.00 66.02 66.00 1kkd s SER 70 CO 0.00 -1.02 1.58 0.55 0.98 0.00 0.00 173.24 175.33 1kkd n VAL 71 N -2.18 1.96 -3.05 5.02 3.14 -1.26 -5.00 118.33 116.96 1kkd n VAL 71 Ca 0.08 -1.31 -0.04 0.00 -2.96 0.00 0.00 64.34 60.10 1kkd n VAL 71 Cb 0.59 0.05 0.00 0.00 -1.06 0.00 0.00 33.84 33.43 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 0.75 -1.63 -3.53 1.45 4.76 -1.26 -4.93 118.16 113.77 1kkd n LYS 72 Ca 0.24 1.59 -0.37 0.00 -2.87 0.00 0.00 58.31 56.89 1kkd n LYS 72 Cb 0.89 -2.82 -0.06 0.00 -1.84 0.00 0.00 35.03 31.20 1kkd n LYS 72 CO 0.00 0.00 0.00 -1.64 -1.37 0.00 0.00 177.40 174.39 1kkd s MET 73 N -1.45 4.00 -0.29 1.97 -1.94 -1.26 -5.07 119.30 115.27 1kkd s MET 73 Ca 0.05 0.27 -0.14 0.00 -1.71 0.00 0.00 55.69 54.16 1kkd s MET 73 Cb -0.01 -3.30 0.11 0.00 2.01 0.00 0.00 34.83 33.64 1kkd s MET 73 CO 0.39 0.51 0.74 -1.83 -0.01 0.00 0.00 175.02 174.82 1kkd s GLU 74 N -0.43 0.60 1.11 2.03 -1.05 -1.26 -5.16 118.70 114.54 1kkd s GLU 74 Ca 0.21 1.18 -0.19 0.00 -0.15 0.00 0.00 54.97 56.02 1kkd s GLU 74 Cb -0.15 0.36 0.11 0.00 -0.44 0.00 0.00 34.13 34.01 1kkd s GLU 74 CO 0.09 -0.15 -0.01 0.00 0.95 0.00 0.00 175.26 176.14 1kkd n GLN 75 N 4.59 -1.74 -3.66 -4.83 10.64 -1.26 -5.03 117.38 116.09 1kkd n GLN 75 Ca -0.17 -0.50 -0.11 0.00 -1.83 0.00 0.00 57.00 54.40 1kkd n GLN 75 Cb 0.56 -1.64 -0.11 0.00 -0.86 0.00 0.00 30.24 28.18 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 -3.42 0.24 0.01 2.61 1.70 -1.26 -5.15 118.95 113.68 1kkd s ARG 76 Ca 0.53 0.91 0.08 0.00 -0.47 0.00 0.00 55.73 56.77 1kkd s ARG 76 Cb -0.10 0.17 -0.02 0.00 -0.57 0.00 0.00 34.95 34.43 1kkd s ARG 76 CO 0.62 -0.27 -0.24 0.21 -1.08 0.00 0.00 175.30 174.54 1kkd s LYS 77 N 2.51 1.79 0.00 3.89 2.20 -1.26 -4.89 119.74 123.99 1kkd s LYS 77 Ca -0.00 -0.93 0.00 0.00 -0.36 0.00 0.00 55.97 54.68 1kkd s LYS 77 Cb -0.12 -1.82 0.00 0.00 -1.51 0.00 0.00 37.83 34.38 1kkd s LYS 77 CO -0.11 0.49 0.00 1.47 -0.36 0.00 0.00 175.35 176.84 1kkd n LEU 78 N 2.20 0.00 -2.76 5.43 -0.00 -1.26 -4.99 117.00 115.62 1kkd n LEU 78 Ca -0.16 0.00 -0.26 0.00 -0.00 0.00 0.00 56.01 55.59 1kkd n LEU 78 Cb 0.52 0.00 -0.09 0.00 -0.00 0.00 0.00 43.42 43.86 1kkd n LEU 78 CO 0.23 0.00 2.57 -3.20 -0.00 0.00 0.00 177.39 176.99 1kkd n ASN 79 N 0.00 6.95 0.10 1.45 2.85 -1.26 -3.50 115.26 121.85 1kkd n ASN 79 Ca 0.00 -2.50 0.00 0.00 -0.11 0.00 0.00 54.58 51.97 1kkd n ASN 79 Cb 0.00 -1.44 0.00 0.00 1.24 0.00 0.00 39.78 39.58 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 3.17 -0.10 -4.44 1.20 2.03 -1.26 -5.04 116.55 112.11 1kkd n ASP 80 Ca 0.61 0.33 -0.43 0.00 0.52 0.00 0.00 54.79 55.82 1kkd n ASP 80 Cb 0.50 0.27 -0.09 0.00 -0.72 0.00 0.00 41.12 41.08 1kkd n ASP 80 CO 0.00 0.00 0.00 -1.10 -1.92 0.00 0.00 177.20 174.18 1kkd s GLN 81 N -2.00 2.99 -0.34 -0.67 -0.21 -1.23 -4.82 119.66 113.38 1kkd s GLN 81 Ca 0.00 -1.08 0.04 0.00 0.02 0.00 0.00 55.36 54.34 1kkd s GLN 81 Cb 0.00 -4.02 0.22 0.00 1.00 0.00 0.00 33.01 30.21 1kkd s GLN 81 CO 0.00 -0.85 1.23 0.00 -2.12 0.00 0.00 175.29 173.55 1kkd n ALA 82 N 5.24 -2.24 -3.00 6.09 0.00 -1.26 -5.03 120.51 120.32 1kkd n ALA 82 Ca -0.11 -0.58 -0.44 0.00 0.00 0.00 0.00 53.44 52.31 1kkd n ALA 82 Cb 0.46 -1.89 -0.08 0.00 0.00 0.00 0.00 19.45 17.94 1kkd n ALA 82 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1kkd s ASN 83 N -0.36 6.05 -0.30 0.00 2.47 -1.26 -4.98 114.94 116.57 1kkd s ASN 83 Ca 0.13 -1.42 -0.15 0.00 0.42 0.00 0.00 52.86 51.85 1kkd s ASN 83 Cb 0.21 -2.15 0.18 0.00 -1.45 0.00 0.00 41.25 38.03 1kkd s ASN 83 CO -0.10 -0.65 1.07 0.28 -3.72 0.00 0.00 177.10 173.98 1kkd s THR 84 N 1.59 -0.33 0.00 -5.21 -1.32 -1.26 -5.02 115.64 104.09 1kkd s THR 84 Ca 0.04 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.52 1kkd s THR 84 Cb -0.25 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.74 1kkd s THR 84 CO 0.05 0.00 0.00 0.00 -2.21 0.00 0.00 174.62 172.46 1kkd n LEU 85 N 5.19 0.00 -4.24 9.08 -0.00 -1.26 -5.03 117.00 120.75 1kkd n LEU 85 Ca -0.07 0.00 -0.36 0.00 -0.00 0.00 0.00 56.01 55.57 1kkd n LEU 85 Cb 0.54 0.00 -0.06 0.00 -0.00 0.00 0.00 43.42 43.90 1kkd n LEU 85 CO -0.08 0.00 -0.37 0.55 -0.00 0.00 0.00 177.39 177.49 1kkd n VAL 86 N -0.67 -1.61 0.00 1.47 3.14 -1.26 -4.87 118.33 114.53 1kkd n VAL 86 Ca 0.00 -0.53 0.00 0.00 -2.96 0.00 0.00 64.34 60.85 1kkd n VAL 86 Cb 0.00 -1.46 0.00 0.00 -1.06 0.00 0.00 33.84 31.32 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 -2.64 0.00 -0.79 6.55 3.85 -1.26 -5.01 116.55 117.26 1kkd n ASP 87 Ca -0.26 0.00 0.05 0.00 -0.71 0.00 0.00 54.79 53.88 1kkd n ASP 87 Cb 0.65 0.00 0.17 0.00 -1.35 0.00 0.00 41.12 40.59 1kkd n ASP 87 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 1kkd n LEU 88 N 0.00 2.26 -1.32 -2.12 -0.00 -1.26 -4.86 117.00 109.69 1kkd n LEU 88 Ca 0.00 -1.13 0.00 0.00 -0.00 0.00 0.00 56.01 54.88 1kkd n LEU 88 Cb 0.00 -0.33 0.00 0.00 -0.00 0.00 0.00 43.42 43.09 1kkd n LEU 88 CO 0.00 0.46 0.00 0.00 -0.00 0.00 0.00 177.39 177.85 1kkd n ALA 89 N 0.47 -0.34 -3.15 1.47 0.00 -1.26 -5.07 120.51 112.62 1kkd n ALA 89 Ca 0.12 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.61 1kkd n ALA 89 Cb 0.41 -0.49 -0.01 0.00 0.00 0.00 0.00 19.45 19.36 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 -3.25 0.32 -0.43 0.00 2.47 -1.26 -5.11 119.74 112.48 1kkd s LYS 90 Ca 0.00 0.46 0.02 0.00 -1.56 0.00 0.00 55.97 54.89 1kkd s LYS 90 Cb 0.00 0.24 0.15 0.00 -1.46 0.00 0.00 37.83 36.76 1kkd s LYS 90 CO 0.00 -0.44 0.27 0.95 0.16 0.00 0.00 175.35 176.29 1kkd s THR 91 N 2.92 0.94 0.00 3.43 -4.23 -1.26 -5.06 115.64 112.38 1kkd s THR 91 Ca 0.12 -2.46 0.00 0.00 -1.18 0.00 0.00 61.69 58.17 1kkd s THR 91 Cb -0.09 -1.66 0.00 0.00 1.34 0.00 0.00 72.50 72.09 1kkd s THR 91 CO -0.18 -1.00 0.00 0.00 -0.54 0.00 0.00 174.62 172.90