#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 -2.52 -4.28 5.56 4.76 -1.26 -5.04 118.16 115.39 1kkd n LYS 2 Ca 0.00 2.00 -0.15 0.00 -2.87 0.00 0.00 58.31 57.29 1kkd n LYS 2 Cb 0.00 -2.63 -0.10 0.00 -1.84 0.00 0.00 35.03 30.46 1kkd n LYS 2 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1kkd s LEU 3 N -5.26 2.22 0.03 -0.35 2.01 -1.26 -5.17 118.68 110.90 1kkd s LEU 3 Ca 0.00 -1.16 0.02 0.00 0.01 0.00 0.00 54.13 52.99 1kkd s LEU 3 Cb 0.00 -0.19 -0.02 0.00 0.01 0.00 0.00 46.19 45.99 1kkd s LEU 3 CO 0.00 -0.50 -0.06 -1.83 1.01 0.00 0.00 176.35 174.97 1kkd s GLU 4 N -3.86 0.44 0.00 1.70 -1.05 -1.26 -5.13 118.70 109.53 1kkd s GLU 4 Ca 0.24 -0.56 0.00 0.00 -0.15 0.00 0.00 54.97 54.50 1kkd s GLU 4 Cb 0.05 -0.24 0.00 0.00 -0.44 0.00 0.00 34.13 33.50 1kkd s GLU 4 CO 0.05 0.05 0.00 -0.11 0.95 0.00 0.00 175.26 176.20 1kkd n LEU 5 N 1.92 0.00 -3.29 1.83 -0.00 -1.26 -5.16 117.00 111.04 1kkd n LEU 5 Ca -0.20 0.00 0.03 0.00 -0.00 0.00 0.00 56.01 55.84 1kkd n LEU 5 Cb 0.56 0.00 -0.03 0.00 -0.00 0.00 0.00 43.42 43.94 1kkd n LEU 5 CO 0.22 0.00 0.65 0.28 -0.00 0.00 0.00 177.39 178.54 1kkd s THR 6 N 0.00 -0.38 0.18 1.96 -1.32 -1.26 -5.14 115.64 109.68 1kkd s THR 6 Ca 0.00 0.00 -0.32 0.00 -1.21 0.00 0.00 61.69 60.16 1kkd s THR 6 Cb 0.00 -1.00 -0.11 0.00 -1.51 0.00 0.00 72.50 69.88 1kkd s THR 6 CO 0.00 0.00 1.60 -1.59 -2.21 0.00 0.00 174.62 172.42 1kkd s LYS 7 N 2.52 4.19 -0.30 7.08 -2.85 -1.26 -4.93 119.74 124.18 1kkd s LYS 7 Ca -0.01 2.43 -0.14 0.00 -1.00 0.00 0.00 55.97 57.25 1kkd s LYS 7 Cb -0.06 -3.13 0.19 0.00 -2.06 0.00 0.00 37.83 32.76 1kkd s LYS 7 CO -0.16 -0.64 1.13 0.00 0.10 0.00 0.00 175.35 175.78 1kkd s ALA 8 N 1.09 -4.57 -1.00 0.59 0.00 -1.26 -5.08 121.76 111.52 1kkd s ALA 8 Ca 0.71 1.43 -0.24 0.00 0.00 0.00 0.00 51.96 53.86 1kkd s ALA 8 Cb -0.45 -2.98 -0.08 0.00 0.00 0.00 0.00 23.12 19.61 1kkd s ALA 8 CO 0.32 -2.33 1.98 -1.21 0.00 0.00 0.00 175.76 174.52 1kkd s GLU 9 N 2.52 2.39 -0.80 0.00 2.02 -1.26 -4.11 118.70 119.47 1kkd s GLU 9 Ca 0.24 -0.54 -0.05 0.00 0.02 0.00 0.00 54.97 54.64 1kkd s GLU 9 Cb 0.02 -5.10 0.01 0.00 0.10 0.00 0.00 34.13 29.16 1kkd s GLU 9 CO -0.19 -3.77 0.09 1.63 0.02 0.00 0.00 175.26 173.03 1kkd n LYS 10 N 8.62 -0.88 -2.95 1.61 5.02 -1.26 -2.02 118.16 126.31 1kkd n LYS 10 Ca 0.42 -0.01 -0.01 0.00 -2.02 0.00 0.00 58.31 56.69 1kkd n LYS 10 Cb 0.46 -1.70 -0.01 0.00 -0.02 0.00 0.00 35.03 33.77 1kkd n LYS 10 CO 0.00 0.00 0.00 -2.39 -0.52 0.00 0.00 177.40 174.49 1kkd n HIS 11 N -3.01 -1.78 0.00 2.13 1.44 -1.26 -5.02 115.22 107.71 1kkd n HIS 11 Ca -0.15 0.89 0.00 0.00 -2.01 0.00 0.00 57.72 56.45 1kkd n HIS 11 Cb 0.36 -2.26 0.00 0.00 0.12 0.00 0.00 29.99 28.21 1kkd n HIS 11 CO 0.00 0.00 0.00 0.28 -2.81 0.00 0.00 176.34 173.81 1kkd n VAL 12 N 1.49 0.00 -3.58 0.61 0.31 -0.86 -5.18 118.33 111.12 1kkd n VAL 12 Ca -0.07 0.00 -0.14 0.00 -0.01 0.00 0.00 64.34 64.12 1kkd n VAL 12 Cb 0.29 0.00 -0.06 0.00 -0.91 0.00 0.00 33.84 33.16 1kkd n VAL 12 CO 0.00 0.00 0.00 -2.28 -1.32 0.00 0.00 176.83 173.23 1kkd s HIS 13 N -1.69 -0.61 -0.72 3.52 2.46 -1.26 -4.27 115.29 112.72 1kkd s HIS 13 Ca 0.00 1.27 -0.25 0.00 0.47 0.00 0.00 55.06 56.56 1kkd s HIS 13 Cb 0.00 0.37 -0.14 0.00 -0.13 0.00 0.00 32.58 32.68 1kkd s HIS 13 CO 0.00 -0.43 2.41 -1.71 -2.47 0.00 0.00 174.74 172.54 1kkd n ASN 14 N 1.60 1.58 -0.12 9.88 2.85 -1.26 -4.68 115.26 125.12 1kkd n ASN 14 Ca -0.15 -0.93 -0.25 0.00 -0.11 0.00 0.00 54.58 53.14 1kkd n ASN 14 Cb 0.56 -1.48 -0.11 0.00 1.24 0.00 0.00 39.78 40.00 1kkd n ASN 14 CO 0.00 0.00 0.00 0.33 -2.11 0.00 0.00 177.26 175.48 1kkd n PHE 15 N 15.95 0.55 -3.15 1.20 7.35 -1.26 -4.98 117.46 133.11 1kkd n PHE 15 Ca 0.47 0.24 0.05 0.00 -0.76 0.00 0.00 57.45 57.45 1kkd n PHE 15 Cb 0.42 -1.04 -0.01 0.00 0.35 0.00 0.00 39.48 39.20 1kkd n PHE 15 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1kkd s MET 16 N -2.43 0.23 0.06 -4.13 0.23 -1.26 -5.04 119.30 106.95 1kkd s MET 16 Ca -0.33 0.32 -0.18 0.00 -1.03 0.00 0.00 55.69 54.46 1kkd s MET 16 Cb 0.10 0.16 -0.12 0.00 -1.53 0.00 0.00 34.83 33.44 1kkd s MET 16 CO 0.54 -0.34 1.37 0.52 -2.03 0.00 0.00 175.02 175.08 1kkd h MET 17 N 7.70 0.47 0.00 3.16 2.86 -1.98 -3.45 114.93 123.69 1kkd h MET 17 Ca -0.11 -0.25 0.00 0.00 -2.06 0.00 0.00 59.70 57.28 1kkd h MET 17 Cb 1.17 0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.84 1kkd h MET 17 CO -0.05 0.82 0.00 -0.40 1.06 0.00 0.00 176.91 178.34 1kkd n ASP 18 N -4.46 0.00 -3.07 1.22 5.75 -1.26 -5.07 116.55 109.66 1kkd n ASP 18 Ca -0.05 0.00 -0.32 0.00 -0.01 0.00 0.00 54.79 54.40 1kkd n ASP 18 Cb 0.40 0.00 -0.01 0.00 -1.03 0.00 0.00 41.12 40.48 1kkd n ASP 18 CO 0.00 0.00 0.00 0.35 -0.11 0.00 0.00 177.20 177.44 1kkd n THR 19 N 0.00 3.92 0.00 2.12 -2.24 -1.26 -4.43 114.28 112.39 1kkd n THR 19 Ca 0.00 -5.47 0.00 0.00 -2.27 0.00 0.00 64.05 56.31 1kkd n THR 19 Cb 0.00 -1.41 0.00 0.00 -2.10 0.00 0.00 70.33 66.82 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 -0.26 0.00 0.02 -0.78 7.27 -1.26 -4.98 117.38 117.39 1kkd n GLN 20 Ca 0.39 0.00 -0.11 0.00 0.07 0.00 0.00 57.00 57.35 1kkd n GLN 20 Cb 0.38 0.00 -0.05 0.00 2.41 0.00 0.00 30.24 32.98 1kkd n GLN 20 CO 0.00 0.00 0.00 1.37 0.07 0.00 0.00 177.06 178.50 1kkd h LEU 21 N 0.00 -1.05 -3.04 1.69 8.10 -2.00 -3.47 115.31 115.55 1kkd h LEU 21 Ca 0.00 0.15 0.00 0.00 0.11 0.00 0.00 57.88 58.14 1kkd h LEU 21 Cb 0.00 0.43 0.00 0.00 -0.44 0.00 0.00 40.66 40.65 1kkd h LEU 21 CO 0.00 -0.38 -0.85 0.41 -4.11 0.00 0.00 178.44 173.51 1kkd n THR 22 N -5.42 -1.76 0.00 0.15 -1.04 -1.26 -4.45 114.28 100.50 1kkd n THR 22 Ca -0.04 0.43 0.00 0.00 -2.04 0.00 0.00 64.05 62.40 1kkd n THR 22 Cb 0.33 -2.69 0.00 0.00 -1.82 0.00 0.00 70.33 66.15 1kkd n THR 22 CO 0.00 0.00 0.00 1.17 -0.64 0.00 0.00 175.07 175.60 1kkd n LYS 23 N 1.29 0.00 0.00 -2.82 3.00 -1.26 -4.52 118.16 113.84 1kkd n LYS 23 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 1kkd n LYS 23 Cb 0.43 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.46 1kkd n LYS 23 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.40 180.29 1kkd n ARG 24 N 12.91 0.00 -3.94 1.64 1.85 -1.26 -4.89 116.66 122.97 1kkd n ARG 24 Ca 0.00 0.00 -0.31 0.00 -1.00 0.00 0.00 57.85 56.54 1kkd n ARG 24 Cb 0.00 0.00 -0.01 0.00 -1.05 0.00 0.00 32.46 31.40 1kkd n ARG 24 CO 0.00 0.00 0.00 0.28 -0.01 0.00 0.00 177.63 177.90 1kkd n VAL 25 N 0.00 -3.53 -1.79 8.89 0.31 -1.26 0.21 118.33 121.16 1kkd n VAL 25 Ca 0.00 -0.64 -0.08 0.00 -0.01 0.00 0.00 64.34 63.61 1kkd n VAL 25 Cb 0.00 -2.86 -0.02 0.00 -0.91 0.00 0.00 33.84 30.05 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 -4.46 -1.77 -2.99 5.55 4.01 -1.26 0.19 118.16 117.43 1kkd n LYS 26 Ca -0.23 0.44 -0.10 0.00 -0.51 0.00 0.00 58.31 57.92 1kkd n LYS 26 Cb 0.64 -4.78 0.01 0.00 -0.51 0.00 0.00 35.03 30.39 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 -0.73 -7.30 0.00 4.39 5.15 0.56 -0.90 115.26 116.43 1kkd n ASN 27 Ca -0.09 0.69 0.00 0.00 -0.60 0.00 0.00 54.58 54.58 1kkd n ASN 27 Cb 0.41 -4.00 0.00 0.00 -0.53 0.00 0.00 39.78 35.65 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 0.35 0.00 -1.61 5.20 0.00 -1.03 -3.23 120.51 120.19 1kkd n ALA 28 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.46 1kkd n ALA 28 Cb 0.36 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.81 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 0.05 0.00 -1.49 0.00 0.00 0.50 -4.90 120.51 114.67 1kkd n ALA 29 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.02 1kkd n ALA 29 Cb 0.00 -0.37 -0.12 0.00 0.00 0.00 0.00 19.45 18.97 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 -1.33 0.44 -1.75 0.00 0.00 -0.08 0.13 120.51 117.92 1kkd n ALA 30 Ca 0.00 -0.37 -0.10 0.00 0.00 0.00 0.00 53.44 52.97 1kkd n ALA 30 Cb 0.37 -2.47 -0.03 0.00 0.00 0.00 0.00 19.45 17.32 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 11.39 -2.80 -2.58 0.00 4.13 -1.26 -0.84 115.26 123.30 1kkd n ASN 31 Ca 0.58 0.25 -0.04 0.00 1.68 0.00 0.00 54.58 57.04 1kkd n ASN 31 Cb 0.15 -2.61 -0.01 0.00 -1.54 0.00 0.00 39.78 35.77 1kkd n ASN 31 CO 0.00 0.00 0.00 1.33 0.28 0.00 0.00 177.26 178.87 1kkd n VAL 32 N -2.26 0.00 -3.87 2.41 0.24 0.36 0.73 118.33 115.94 1kkd n VAL 32 Ca -0.10 0.00 -0.33 0.00 -2.04 0.00 0.00 64.34 61.86 1kkd n VAL 32 Cb 0.42 -0.05 0.01 0.00 -1.47 0.00 0.00 33.84 32.75 1kkd n VAL 32 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 1kkd n LEU 33 N -2.49 -1.46 0.00 1.34 4.77 -0.02 -4.47 117.00 114.67 1kkd n LEU 33 Ca 0.01 -1.08 0.00 0.00 -0.03 0.00 0.00 56.01 54.92 1kkd n LEU 33 Cb 0.46 -1.74 0.00 0.00 -2.33 0.00 0.00 43.42 39.80 1kkd n LEU 33 CO 0.10 0.51 0.00 0.54 -1.33 0.00 0.00 177.39 177.21 1kkd n ARG 34 N -3.71 0.00 -3.81 3.23 1.74 0.63 -5.03 116.66 109.70 1kkd n ARG 34 Ca -0.21 0.00 -0.31 0.00 -0.77 0.00 0.00 57.85 56.57 1kkd n ARG 34 Cb 0.63 0.00 0.01 0.00 -1.02 0.00 0.00 32.46 32.08 1kkd n ARG 34 CO 0.00 0.00 0.00 -0.85 -1.52 0.00 0.00 177.63 175.26 1kkd n GLU 35 N 0.00 -1.06 -0.01 5.56 0.28 0.22 -4.87 120.64 120.76 1kkd n GLU 35 Ca 0.00 0.56 0.04 0.00 -0.16 0.00 0.00 57.16 57.60 1kkd n GLU 35 Cb 0.00 -2.87 0.04 0.00 1.43 0.00 0.00 31.44 30.04 1kkd n GLU 35 CO 0.00 0.00 0.00 -2.37 -0.16 0.00 0.00 177.13 174.60 1kkd n THR 36 N -3.54 0.06 1.50 3.84 5.66 -1.26 -4.40 114.28 116.14 1kkd n THR 36 Ca -0.20 -0.53 0.12 0.00 -3.05 0.00 0.00 64.05 60.39 1kkd n THR 36 Cb 0.62 1.14 0.69 0.00 -1.55 0.00 0.00 70.33 71.23 1kkd n THR 36 CO 0.00 0.00 0.00 -2.67 -3.05 0.00 0.00 175.07 169.35 1kkd n TRP 37 N 0.46 0.00 0.07 1.09 4.27 -1.26 -1.26 117.44 120.82 1kkd n TRP 37 Ca 0.05 0.00 -0.12 0.00 -3.89 0.00 0.00 57.50 53.54 1kkd n TRP 37 Cb 0.22 0.00 -0.13 0.00 -1.36 0.00 0.00 31.31 30.04 1kkd n TRP 37 CO 0.00 0.00 0.00 -0.07 -2.29 0.00 0.00 177.69 175.33 1kkd h LEU 38 N 0.00 0.22 0.00 5.67 -0.00 -1.98 -3.39 115.31 115.84 1kkd h LEU 38 Ca 0.00 -0.25 -0.22 0.00 -0.00 0.00 0.00 57.88 57.41 1kkd h LEU 38 Cb 0.00 -0.07 -0.03 0.00 -0.00 0.00 0.00 40.66 40.56 1kkd h LEU 38 CO 0.00 1.20 -1.67 2.30 -0.00 0.00 0.00 178.44 180.27 1kkd n ILE 39 N -3.41 1.43 -3.82 1.22 -5.35 -0.96 -4.97 119.36 103.50 1kkd n ILE 39 Ca -0.07 -0.10 -0.27 0.00 -0.27 0.00 0.00 62.75 62.05 1kkd n ILE 39 Cb 1.00 -2.06 -0.07 0.00 -1.74 0.00 0.00 39.64 36.76 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 -4.26 -0.91 -2.83 4.28 4.11 -0.39 -4.77 117.16 112.40 1kkd n TYR 40 Ca -0.32 0.48 -0.11 0.00 -0.00 0.00 0.00 57.90 57.95 1kkd n TYR 40 Cb 0.67 -1.81 0.06 0.00 -0.00 0.00 0.00 39.34 38.26 1kkd n TYR 40 CO 0.00 0.00 0.00 0.36 -0.00 0.00 0.00 176.86 177.22 1kkd n LYS 41 N -3.47 1.02 0.03 -3.48 2.85 -1.26 -4.98 118.16 108.86 1kkd n LYS 41 Ca -0.12 -2.27 -0.11 0.00 -1.05 0.00 0.00 58.31 54.77 1kkd n LYS 41 Cb 0.45 -1.15 -0.08 0.00 -0.65 0.00 0.00 35.03 33.59 1kkd n LYS 41 CO 0.00 0.00 0.00 -0.91 -0.05 0.00 0.00 177.40 176.44 1kkd h ASN 42 N 2.96 -0.13 -3.67 -5.58 4.21 -1.98 -3.44 115.58 107.94 1kkd h ASN 42 Ca -0.06 -0.43 -0.53 0.00 1.21 0.00 0.00 56.30 56.49 1kkd h ASN 42 Cb 1.08 0.03 0.08 0.00 -1.12 0.00 0.00 38.32 38.39 1kkd h ASN 42 CO 0.21 0.47 0.75 0.42 -1.29 0.00 0.00 177.43 177.99 1kkd s THR 43 N -3.28 2.39 -1.03 2.81 -4.23 -1.26 -4.92 115.64 106.12 1kkd s THR 43 Ca -0.13 0.37 -0.02 0.00 -1.18 0.00 0.00 61.69 60.73 1kkd s THR 43 Cb 0.00 -3.23 0.32 0.00 1.34 0.00 0.00 72.50 70.92 1kkd s THR 43 CO 0.50 0.08 1.65 0.29 -0.54 0.00 0.00 174.62 176.60 1kkd n LYS 44 N 1.34 4.97 -1.43 3.99 5.02 -1.26 -4.88 118.16 125.91 1kkd n LYS 44 Ca 0.03 -4.63 -0.40 0.00 -2.02 0.00 0.00 58.31 51.30 1kkd n LYS 44 Cb 0.40 -2.48 -0.02 0.00 -0.02 0.00 0.00 35.03 32.91 1kkd n LYS 44 CO 0.00 0.00 0.00 1.47 -0.52 0.00 0.00 177.40 178.35 1kkd n LEU 45 N 0.49 8.35 -3.57 -0.35 -0.00 -1.26 -4.70 117.00 115.96 1kkd n LEU 45 Ca 0.38 -4.34 -0.00 0.00 -0.00 0.00 0.00 56.01 52.04 1kkd n LEU 45 Cb 0.29 -1.57 -0.06 0.00 -0.00 0.00 0.00 43.42 42.08 1kkd n LEU 45 CO 0.60 1.87 0.73 0.54 -0.00 0.00 0.00 177.39 181.14 1kkd s VAL 46 N 2.25 -0.11 0.06 1.47 0.11 -1.26 -5.18 120.40 117.74 1kkd s VAL 46 Ca 0.64 0.00 -0.00 0.00 -2.93 0.00 0.00 61.98 59.69 1kkd s VAL 46 Cb 0.17 -1.00 -0.04 0.00 -1.53 0.00 0.00 36.38 33.98 1kkd s VAL 46 CO -0.07 0.00 -0.04 -1.59 -3.33 0.00 0.00 175.10 170.08 1kkd s LYS 47 N 1.56 0.63 -0.36 1.54 0.00 -1.26 -5.08 119.74 116.77 1kkd s LYS 47 Ca -0.07 -1.20 -0.27 0.00 0.00 0.00 0.00 55.97 54.43 1kkd s LYS 47 Cb -0.04 0.12 -0.06 0.00 0.00 0.00 0.00 37.83 37.86 1kkd s LYS 47 CO -0.15 -0.09 2.30 -1.59 0.00 0.00 0.00 175.35 175.82 1kkd s LYS 48 N -3.72 2.63 1.18 1.78 0.00 -1.26 -4.92 119.74 115.42 1kkd s LYS 48 Ca 0.06 1.70 -0.17 0.00 0.00 0.00 0.00 55.97 57.56 1kkd s LYS 48 Cb 0.06 -4.47 0.24 0.00 0.00 0.00 0.00 37.83 33.66 1kkd s LYS 48 CO -0.08 -2.68 0.51 0.44 0.00 0.00 0.00 175.35 173.54 1kkd n ILE 49 N 7.86 0.00 -3.41 3.79 -6.64 -1.26 -4.89 119.36 114.82 1kkd n ILE 49 Ca 0.33 -0.08 -0.43 0.00 -1.77 0.00 0.00 62.75 60.80 1kkd n ILE 49 Cb 0.50 -0.68 -0.02 0.00 -1.44 0.00 0.00 39.64 38.00 1kkd n ILE 49 CO 0.00 0.00 0.00 -1.81 -1.77 0.00 0.00 176.55 172.97 1kkd s ASP 50 N -2.33 6.97 0.00 7.28 -0.00 -1.26 -4.91 116.67 122.41 1kkd s ASP 50 Ca 0.49 -3.54 0.00 0.00 -0.00 0.00 0.00 52.55 49.51 1kkd s ASP 50 Cb -0.10 -2.14 0.00 0.00 -0.00 0.00 0.00 42.92 40.68 1kkd s ASP 50 CO 0.45 -0.29 0.76 1.57 -0.00 0.00 0.00 175.17 177.66 1kkd n HIS 51 N 2.74 0.00 -3.77 4.23 -0.00 -1.26 -4.95 115.22 112.21 1kkd n HIS 51 Ca 0.22 0.00 -0.10 0.00 0.46 0.00 0.00 57.72 58.31 1kkd n HIS 51 Cb 0.39 -0.26 -0.06 0.00 -0.12 0.00 0.00 29.99 29.94 1kkd n HIS 51 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1kkd s ALA 52 N -2.55 -0.55 -0.29 1.57 0.00 -1.26 -5.14 121.76 113.53 1kkd s ALA 52 Ca 0.00 -0.39 0.05 0.00 0.00 0.00 0.00 51.96 51.62 1kkd s ALA 52 Cb 0.00 0.68 0.20 0.00 0.00 0.00 0.00 23.12 24.00 1kkd s ALA 52 CO 0.00 -0.62 0.62 0.15 0.00 0.00 0.00 175.76 175.91 1kkd s LYS 53 N -3.86 0.54 -0.30 0.00 3.01 -1.26 -5.10 119.74 112.77 1kkd s LYS 53 Ca 0.07 0.50 -0.13 0.00 -1.01 0.00 0.00 55.97 55.40 1kkd s LYS 53 Cb 0.03 0.23 0.18 0.00 -1.01 0.00 0.00 37.83 37.26 1kkd s LYS 53 CO -0.09 -1.01 1.10 0.54 0.51 0.00 0.00 175.35 176.41 1kkd s VAL 54 N 2.81 -0.17 -0.98 3.17 0.11 -1.26 -5.10 120.40 118.99 1kkd s VAL 54 Ca 0.11 0.00 -0.14 0.00 -2.93 0.00 0.00 61.98 59.03 1kkd s VAL 54 Cb -0.09 -0.25 0.21 0.00 -1.53 0.00 0.00 36.38 34.72 1kkd s VAL 54 CO -0.25 0.00 1.02 -0.13 -3.33 0.00 0.00 175.10 172.41 1kkd s ARG 55 N 2.97 3.84 0.31 1.54 0.52 -1.26 -5.02 118.95 121.84 1kkd s ARG 55 Ca 0.26 -2.56 -0.26 0.00 -0.52 0.00 0.00 55.73 52.66 1kkd s ARG 55 Cb -0.02 -4.64 -0.15 0.00 0.52 0.00 0.00 34.95 30.66 1kkd s ARG 55 CO -0.21 -1.43 0.68 1.63 0.02 0.00 0.00 175.30 175.98 1kkd n LYS 56 N 4.33 0.64 -3.15 3.54 5.02 -1.26 -4.96 118.16 122.32 1kkd n LYS 56 Ca 0.22 0.23 0.06 0.00 -2.02 0.00 0.00 58.31 56.79 1kkd n LYS 56 Cb 0.45 -1.44 -0.01 0.00 -0.02 0.00 0.00 35.03 34.01 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 -1.19 -0.26 0.08 2.13 5.65 -1.26 -5.18 115.29 115.26 1kkd s HIS 57 Ca 0.62 0.20 -0.04 0.00 0.25 0.00 0.00 55.06 56.09 1kkd s HIS 57 Cb -0.74 0.06 -0.02 0.00 -1.18 0.00 0.00 32.58 30.70 1kkd s HIS 57 CO 0.58 -0.15 0.07 1.14 -0.65 0.00 0.00 174.74 175.74 1kkd s GLN 58 N 2.98 0.76 -0.43 2.88 -2.07 -1.26 -5.12 119.66 117.39 1kkd s GLN 58 Ca 0.14 -1.15 0.02 0.00 -1.82 0.00 0.00 55.36 52.56 1kkd s GLN 58 Cb -0.04 0.27 0.13 0.00 -1.09 0.00 0.00 33.01 32.28 1kkd s GLN 58 CO -0.16 -0.20 0.23 1.03 -1.32 0.00 0.00 175.29 174.87 1kkd s ARG 59 N -3.91 1.24 0.00 9.60 0.52 -1.26 -5.12 118.95 120.02 1kkd s ARG 59 Ca 0.09 -1.95 0.00 0.00 -0.52 0.00 0.00 55.73 53.35 1kkd s ARG 59 Cb 0.07 -2.29 0.00 0.00 0.52 0.00 0.00 34.95 33.25 1kkd s ARG 59 CO -0.09 -1.16 0.00 1.63 0.02 0.00 0.00 175.30 175.71 1kkd n LYS 60 N 3.61 0.27 -4.51 3.54 5.02 -1.26 -5.04 118.16 119.79 1kkd n LYS 60 Ca 0.08 0.00 -0.26 0.00 -2.02 0.00 0.00 58.31 56.11 1kkd n LYS 60 Cb 0.35 0.00 -0.10 0.00 -0.02 0.00 0.00 35.03 35.26 1kkd n LYS 60 CO 0.00 0.00 0.00 -0.06 -0.52 0.00 0.00 177.40 176.82 1kkd s PHE 61 N -0.31 2.44 0.00 2.13 0.08 -1.26 -5.01 117.98 116.05 1kkd s PHE 61 Ca 0.00 -0.51 0.00 0.00 0.12 0.00 0.00 56.93 56.54 1kkd s PHE 61 Cb 0.00 -1.44 0.00 0.00 -0.57 0.00 0.00 43.02 41.01 1kkd s PHE 61 CO 0.00 0.55 0.00 1.47 -0.10 0.00 0.00 175.22 177.14 1kkd n LEU 62 N -0.84 0.00 -4.65 -0.37 -0.00 -1.26 -5.10 117.00 104.78 1kkd n LEU 62 Ca -0.05 0.00 -0.51 0.00 -0.00 0.00 0.00 56.01 55.45 1kkd n LEU 62 Cb 0.64 0.29 -0.06 0.00 -0.00 0.00 0.00 43.42 44.29 1kkd n LEU 62 CO 0.44 -0.29 1.52 0.00 -0.00 0.00 0.00 177.39 179.06 1kkd n GLN 63 N -2.07 1.76 -0.56 1.47 10.64 -1.26 -4.74 117.38 122.61 1kkd n GLN 63 Ca 0.00 0.62 -0.00 0.00 -1.83 0.00 0.00 57.00 55.79 1kkd n GLN 63 Cb 0.00 -2.51 -0.00 0.00 -0.86 0.00 0.00 30.24 26.87 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 7.04 2.09 -3.02 2.61 0.00 -1.26 -4.97 120.51 122.99 1kkd n ALA 64 Ca 0.27 -0.61 -0.40 0.00 0.00 0.00 0.00 53.44 52.70 1kkd n ALA 64 Cb 0.25 -0.28 -0.00 0.00 0.00 0.00 0.00 19.45 19.41 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 0.02 4.90 -2.22 0.00 5.41 -1.26 -4.94 119.36 121.28 1kkd n ILE 65 Ca -0.01 -5.83 -0.43 0.00 1.00 0.00 0.00 62.75 57.49 1kkd n ILE 65 Cb 0.63 -1.99 -0.00 0.00 -0.71 0.00 0.00 39.64 37.57 1kkd n ILE 65 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 176.55 177.96 1kkd n HIS 66 N 1.01 4.18 -0.94 1.39 8.25 -1.26 -4.90 115.22 122.96 1kkd n HIS 66 Ca 0.29 -2.89 0.09 0.00 -0.26 0.00 0.00 57.72 54.95 1kkd n HIS 66 Cb 0.34 -2.60 -0.02 0.00 1.12 0.00 0.00 29.99 28.82 1kkd n HIS 66 CO 0.00 0.00 0.00 1.04 0.64 0.00 0.00 176.34 178.02 1kkd n GLN 67 N 7.42 -1.33 -3.15 -0.41 1.13 -1.26 -4.94 117.38 114.83 1kkd n GLN 67 Ca 0.50 0.88 0.05 0.00 -1.94 0.00 0.00 57.00 56.49 1kkd n GLN 67 Cb 0.43 -1.62 -0.01 0.00 0.11 0.00 0.00 30.24 29.14 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 -0.53 0.00 1.08 0.05 -1.26 -5.17 118.68 112.84 1kkd s LEU 68 Ca 0.00 0.26 0.00 0.00 0.05 0.00 0.00 54.13 54.44 1kkd s LEU 68 Cb 0.00 1.42 0.00 0.00 -2.05 0.00 0.00 46.19 45.56 1kkd s LEU 68 CO 0.00 -0.10 0.00 -2.11 -0.55 0.00 0.00 176.35 173.59 1kkd n ARG 69 N 5.39 0.00 -2.85 1.48 1.85 -1.26 -5.18 116.66 116.09 1kkd n ARG 69 Ca -0.03 0.00 -0.19 0.00 -1.00 0.00 0.00 57.85 56.63 1kkd n ARG 69 Cb 0.54 0.00 0.03 0.00 -1.05 0.00 0.00 32.46 31.98 1kkd n ARG 69 CO 0.00 0.00 0.00 -1.12 -0.01 0.00 0.00 177.63 176.50 1kkd s SER 70 N 0.00 5.41 0.02 2.89 0.01 -1.26 -4.99 113.70 115.78 1kkd s SER 70 Ca 0.00 -0.30 0.28 0.00 1.31 0.00 0.00 55.95 57.25 1kkd s SER 70 Cb 0.00 -0.63 1.15 0.00 0.21 0.00 0.00 66.02 66.75 1kkd s SER 70 CO 0.00 -1.00 1.88 0.52 0.41 0.00 0.00 173.24 175.05 1kkd n VAL 71 N -2.11 0.05 -2.40 3.43 0.31 -1.26 -5.00 118.33 111.35 1kkd n VAL 71 Ca 0.09 -0.02 -0.01 0.00 -0.01 0.00 0.00 64.34 64.38 1kkd n VAL 71 Cb 0.60 -0.45 -0.01 0.00 -0.91 0.00 0.00 33.84 33.06 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 -1.56 -5.03 -3.65 5.55 5.02 -1.26 -5.08 118.16 112.15 1kkd n LYS 72 Ca 0.07 3.68 -0.01 0.00 -2.02 0.00 0.00 58.31 60.03 1kkd n LYS 72 Cb 0.35 -4.79 -0.04 0.00 -0.02 0.00 0.00 35.03 30.52 1kkd n LYS 72 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1kkd s MET 73 N -0.65 0.03 -0.21 1.97 0.23 -1.26 -5.17 119.30 114.24 1kkd s MET 73 Ca -0.07 0.01 -0.10 0.00 -1.03 0.00 0.00 55.69 54.49 1kkd s MET 73 Cb 0.00 0.01 0.08 0.00 -1.53 0.00 0.00 34.83 33.40 1kkd s MET 73 CO 0.20 -0.01 0.50 -1.83 -2.03 0.00 0.00 175.02 171.85 1kkd s GLU 74 N -1.07 0.46 1.13 3.16 -1.05 -1.26 -5.16 118.70 114.91 1kkd s GLU 74 Ca 0.10 1.02 -0.18 0.00 -0.15 0.00 0.00 54.97 55.75 1kkd s GLU 74 Cb -0.01 0.21 0.14 0.00 -0.44 0.00 0.00 34.13 34.03 1kkd s GLU 74 CO -0.08 -0.19 0.13 0.00 0.95 0.00 0.00 175.26 176.07 1kkd n GLN 75 N 4.72 -1.90 -3.64 -4.83 10.64 -1.26 -5.04 117.38 116.06 1kkd n GLN 75 Ca -0.17 -0.54 -0.02 0.00 -1.83 0.00 0.00 57.00 54.43 1kkd n GLN 75 Cb 0.54 -1.72 -0.06 0.00 -0.86 0.00 0.00 30.24 28.13 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 -3.57 0.37 -0.03 2.61 1.70 -1.26 -5.16 118.95 113.60 1kkd s ARG 76 Ca 0.56 0.64 0.06 0.00 -0.47 0.00 0.00 55.73 56.51 1kkd s ARG 76 Cb -0.12 0.08 -0.01 0.00 -0.57 0.00 0.00 34.95 34.32 1kkd s ARG 76 CO 0.63 -0.08 -0.22 0.21 -1.08 0.00 0.00 175.30 174.76 1kkd s LYS 77 N 1.34 1.97 0.66 3.89 2.20 -1.26 -5.10 119.74 123.44 1kkd s LYS 77 Ca -0.09 -0.77 -0.15 0.00 -0.36 0.00 0.00 55.97 54.60 1kkd s LYS 77 Cb -0.04 -1.79 -0.13 0.00 -1.51 0.00 0.00 37.83 34.37 1kkd s LYS 77 CO -0.15 0.39 -0.42 1.28 -0.36 0.00 0.00 175.35 176.09 1kkd n LEU 78 N 2.79 -4.26 0.00 5.43 4.32 -1.26 -4.83 117.00 119.19 1kkd n LEU 78 Ca -0.17 0.35 0.00 0.00 -0.02 0.00 0.00 56.01 56.17 1kkd n LEU 78 Cb 0.52 -0.69 0.00 0.00 -1.62 0.00 0.00 43.42 41.63 1kkd n LEU 78 CO 0.24 -4.71 0.00 -0.46 -1.22 0.00 0.00 177.39 171.24 1kkd n ASN 79 N 2.62 0.00 -4.63 -1.43 0.23 -1.26 -5.10 115.26 105.69 1kkd n ASN 79 Ca 0.02 0.00 -0.43 0.00 -0.53 0.00 0.00 54.58 53.64 1kkd n ASN 79 Cb 0.45 0.00 -0.02 0.00 -2.08 0.00 0.00 39.78 38.13 1kkd n ASN 79 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 1kkd s ASP 80 N -1.02 6.42 0.13 0.53 -1.08 -1.26 -4.46 116.67 115.93 1kkd s ASP 80 Ca 0.00 1.52 0.00 0.00 -0.52 0.00 0.00 52.55 53.55 1kkd s ASP 80 Cb 0.00 -2.53 0.00 0.00 -1.46 0.00 0.00 42.92 38.93 1kkd s ASP 80 CO 0.00 -1.24 0.00 0.00 0.52 0.00 0.00 175.17 174.45 1kkd n GLN 81 N 7.62 -4.45 -3.20 4.34 1.13 -1.26 -5.04 117.38 116.52 1kkd n GLN 81 Ca 0.18 3.27 -0.10 0.00 -1.94 0.00 0.00 57.00 58.40 1kkd n GLN 81 Cb 0.46 -3.58 -0.04 0.00 0.11 0.00 0.00 30.24 27.18 1kkd n GLN 81 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1kkd s ALA 82 N -0.44 -1.11 -0.11 -1.58 0.00 -1.26 -5.04 121.76 112.22 1kkd s ALA 82 Ca 0.00 -0.71 -0.08 0.00 0.00 0.00 0.00 51.96 51.17 1kkd s ALA 82 Cb 0.00 -2.33 0.03 0.00 0.00 0.00 0.00 23.12 20.82 1kkd s ALA 82 CO 0.00 -2.17 0.16 0.09 0.00 0.00 0.00 175.76 173.84 1kkd n ASN 83 N 3.85 -3.04 -2.68 0.00 3.02 -1.26 -5.03 115.26 110.12 1kkd n ASN 83 Ca 0.15 1.26 -0.05 0.00 -0.03 0.00 0.00 54.58 55.91 1kkd n ASN 83 Cb 0.51 -4.05 0.07 0.00 -0.61 0.00 0.00 39.78 35.69 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 1.99 0.00 0.52 3.41 5.66 -1.26 -4.99 114.28 119.61 1kkd n THR 84 Ca -0.27 -0.68 0.05 0.00 -3.05 0.00 0.00 64.05 60.11 1kkd n THR 84 Cb 0.41 1.05 -0.07 0.00 -1.55 0.00 0.00 70.33 70.17 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 1.71 0.52 -2.61 1.09 -0.00 -1.26 -4.96 117.00 111.49 1kkd n LEU 85 Ca 0.04 -0.48 -0.05 0.00 -0.00 0.00 0.00 56.01 55.52 1kkd n LEU 85 Cb 0.69 0.00 -0.01 0.00 -0.00 0.00 0.00 43.42 44.10 1kkd n LEU 85 CO -0.11 0.13 -0.02 0.55 -0.00 0.00 0.00 177.39 177.94 1kkd n VAL 86 N -1.31 0.00 -3.22 1.47 3.14 -1.26 -4.75 118.33 112.41 1kkd n VAL 86 Ca 0.02 0.00 -0.24 0.00 -2.96 0.00 0.00 64.34 61.16 1kkd n VAL 86 Cb 0.19 -0.06 -0.06 0.00 -1.06 0.00 0.00 33.84 32.84 1kkd n VAL 86 CO 0.00 0.00 0.00 -0.67 -6.46 0.00 0.00 176.83 169.70 1kkd n ASP 87 N -1.50 1.03 -0.44 6.55 2.03 -1.26 -4.74 116.55 118.23 1kkd n ASP 87 Ca 0.01 -2.90 0.00 0.00 0.52 0.00 0.00 54.79 52.42 1kkd n ASP 87 Cb 0.46 -0.64 0.00 0.00 -0.72 0.00 0.00 41.12 40.22 1kkd n ASP 87 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1kkd n LEU 88 N 1.08 0.00 0.10 -2.67 -0.00 -1.26 -4.97 117.00 109.28 1kkd n LEU 88 Ca 0.23 -0.89 0.00 0.00 -0.00 0.00 0.00 56.01 55.35 1kkd n LEU 88 Cb 0.52 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.94 1kkd n LEU 88 CO 0.23 0.41 0.00 0.00 -0.00 0.00 0.00 177.39 178.03 1kkd n ALA 89 N 0.00 0.00 -1.07 1.47 0.00 -1.26 -5.17 120.51 114.48 1kkd n ALA 89 Ca 0.00 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.57 1kkd n ALA 89 Cb 0.63 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 20.01 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 -2.87 -2.41 -4.09 0.00 4.76 -1.26 -4.84 118.16 107.44 1kkd n LYS 90 Ca 0.00 1.91 -0.47 0.00 -2.87 0.00 0.00 58.31 56.87 1kkd n LYS 90 Cb 0.00 -2.85 0.02 0.00 -1.84 0.00 0.00 35.03 30.36 1kkd n LYS 90 CO 0.00 0.00 0.00 0.25 -1.37 0.00 0.00 177.40 176.28 1kkd n THR 91 N -3.79 -2.67 0.07 -0.18 -2.24 -1.26 -5.19 114.28 99.02 1kkd n THR 91 Ca -0.05 -0.59 0.01 0.00 -2.27 0.00 0.00 64.05 61.14 1kkd n THR 91 Cb 0.51 -2.26 0.01 0.00 -2.10 0.00 0.00 70.33 66.48 1kkd n THR 91 CO 0.00 0.00 0.00 1.67 -0.57 0.00 0.00 175.07 176.17