#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kkx n ASN 4 N 0.00 0.36 -0.03 6.41 2.85 -1.26 -4.31 115.26 119.28 1kkx n ASN 4 Ca 0.00 0.15 -0.13 0.00 -0.11 0.00 0.00 54.58 54.49 1kkx n ASN 4 Cb 0.00 1.16 -0.14 0.00 1.24 0.00 0.00 39.78 42.04 1kkx n ASN 4 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 1kkx n LYS 5 N -2.54 0.68 -0.37 1.20 3.00 -1.26 -4.16 118.16 114.70 1kkx n LYS 5 Ca -0.08 0.24 0.32 0.00 -0.00 0.00 0.00 58.31 58.79 1kkx n LYS 5 Cb 0.69 -1.72 0.65 0.00 0.00 0.00 0.00 35.03 34.66 1kkx n LYS 5 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.40 179.36 1kkx h GLN 6 N 0.02 0.15 0.04 1.64 1.08 -2.02 0.11 115.11 116.13 1kkx h GLN 6 Ca -0.38 -0.01 -0.00 0.00 -1.45 0.00 0.00 58.65 56.81 1kkx h GLN 6 Cb 2.04 -0.03 0.00 0.00 -0.05 0.00 0.00 27.48 29.44 1kkx h GLN 6 CO 0.06 0.10 -0.02 1.88 -0.95 0.00 0.00 178.83 179.90 1kkx h TYR 7 N 0.16 -0.05 -0.62 2.96 -1.99 -1.79 -2.55 116.97 113.09 1kkx h TYR 7 Ca 0.65 -0.00 0.18 0.00 2.00 0.00 0.00 58.73 61.56 1kkx h TYR 7 Cb 2.16 0.02 -0.02 0.00 2.00 0.00 0.00 36.73 40.88 1kkx h TYR 7 CO -0.00 0.20 0.52 0.93 -0.00 0.00 0.00 178.16 179.81 1kkx h GLU 8 N -0.31 0.00 0.00 4.88 3.07 -1.01 1.27 114.58 122.48 1kkx h GLU 8 Ca -0.01 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.85 1kkx h GLU 8 Cb 0.28 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.19 1kkx h GLU 8 CO 0.01 0.00 0.00 1.28 -1.40 0.00 0.00 179.01 178.90 1kkx n LEU 9 N -4.01 0.19 0.25 1.33 4.77 -0.97 -2.33 117.00 116.24 1kkx n LEU 9 Ca 0.12 0.75 0.10 0.00 -0.03 0.00 0.00 56.01 56.94 1kkx n LEU 9 Cb 0.76 -0.39 0.68 0.00 -2.33 0.00 0.00 43.42 42.15 1kkx n LEU 9 CO 0.33 -0.39 1.08 2.19 -1.33 0.00 0.00 177.39 179.28 1kkx h PHE 10 N 0.00 0.00 -0.48 -1.77 -5.15 -1.37 -2.06 116.94 106.10 1kkx h PHE 10 Ca 0.00 0.00 0.10 0.00 -0.20 0.00 0.00 57.97 57.87 1kkx h PHE 10 Cb 0.00 0.00 -0.10 0.00 0.22 0.00 0.00 35.95 36.07 1kkx h PHE 10 CO 0.13 0.00 -0.23 1.98 -2.00 0.00 0.00 178.31 178.19 1kkx h MET 11 N 0.00 -0.11 0.00 6.09 4.05 0.16 0.70 114.93 125.81 1kkx h MET 11 Ca 0.01 0.01 -0.04 0.00 -0.28 0.00 0.00 59.70 59.40 1kkx h MET 11 Cb 0.05 0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 30.87 1kkx h MET 11 CO -0.00 -0.08 -0.18 0.87 0.23 0.00 0.00 176.91 177.75 1kkx h LYS 12 N -0.12 0.00 0.00 0.39 1.79 -0.97 -2.13 116.57 115.53 1kkx h LYS 12 Ca 0.23 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.70 1kkx h LYS 12 Cb 0.47 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.12 1kkx h LYS 12 CO -0.56 0.18 0.00 0.43 -1.08 0.00 0.00 179.45 178.42 1kkx n SER 13 N -4.18 0.00 -0.10 0.86 7.64 0.21 -2.62 113.62 115.42 1kkx n SER 13 Ca -0.02 0.54 -0.12 0.00 1.01 0.00 0.00 58.87 60.28 1kkx n SER 13 Cb 0.25 -0.32 -0.07 0.00 -1.01 0.00 0.00 64.21 63.06 1kkx n SER 13 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 1kkx h LEU 14 N 0.00 -1.58 -0.77 -3.43 7.12 -0.62 -1.36 115.31 114.68 1kkx h LEU 14 Ca 0.00 0.22 0.18 0.00 0.13 0.00 0.00 57.88 58.41 1kkx h LEU 14 Cb 0.00 0.66 -0.12 0.00 -0.53 0.00 0.00 40.66 40.67 1kkx h LEU 14 CO 0.00 -0.40 0.15 0.40 -0.13 0.00 0.00 178.44 178.46 1kkx h ILE 15 N -0.41 0.43 -0.64 4.05 2.04 -1.56 0.90 117.51 122.33 1kkx h ILE 15 Ca 0.10 -0.07 0.08 0.00 1.00 0.00 0.00 64.86 65.96 1kkx h ILE 15 Cb 0.61 0.20 -0.04 0.00 -0.74 0.00 0.00 36.82 36.85 1kkx h ILE 15 CO -0.54 0.04 0.42 -0.08 0.00 0.00 0.00 178.15 177.99 1kkx h GLU 16 N 0.22 0.56 -0.38 2.37 4.57 -1.02 -0.79 114.58 120.10 1kkx h GLU 16 Ca 0.44 -0.03 0.06 0.00 -1.18 0.00 0.00 59.36 58.65 1kkx h GLU 16 Cb 0.79 -0.13 -0.06 0.00 -0.16 0.00 0.00 28.75 29.20 1kkx h GLU 16 CO -0.57 0.37 0.05 -0.97 -1.18 0.00 0.00 179.01 176.70 1kkx h ASN 17 N 0.58 -0.05 -0.99 1.04 -0.73 0.15 0.17 115.58 115.75 1kkx h ASN 17 Ca 0.28 0.07 0.20 0.00 1.87 0.00 0.00 56.30 58.72 1kkx h ASN 17 Cb 0.37 0.11 -0.10 0.00 0.27 0.00 0.00 38.32 38.97 1kkx h ASN 17 CO -0.09 0.01 0.61 0.00 -0.37 0.00 0.00 177.43 177.60 1kkx n LYS 19 N -4.70 1.99 -0.10 0.00 4.01 -0.00 0.11 118.16 119.45 1kkx n LYS 19 Ca 0.23 -1.53 -0.18 0.00 -0.51 0.00 0.00 58.31 56.32 1kkx n LYS 19 Cb 0.61 -1.34 -0.07 0.00 -0.51 0.00 0.00 35.03 33.71 1kkx n LYS 19 CO 0.00 0.00 0.00 0.36 -1.11 0.00 0.00 177.40 176.65 1kkx n LYS 20 N 0.74 0.54 -0.22 1.97 2.85 0.40 -4.25 118.16 120.19 1kkx n LYS 20 Ca 0.15 0.40 0.03 0.00 -1.05 0.00 0.00 58.31 57.84 1kkx n LYS 20 Cb 0.37 -1.60 0.12 0.00 -0.65 0.00 0.00 35.03 33.27 1kkx n LYS 20 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 177.40 175.22 1kkx n ARG 21 N -4.43 1.98 -1.40 -1.58 0.63 -1.14 -4.79 116.66 105.93 1kkx n ARG 21 Ca -0.29 -0.95 0.00 0.00 -0.92 0.00 0.00 57.85 55.69 1kkx n ARG 21 Cb 0.62 -1.53 0.00 0.00 0.45 0.00 0.00 32.46 31.99 1kkx n ARG 21 CO 0.00 0.00 0.00 -1.71 -2.51 0.00 0.00 177.63 173.41 1kkx n ASN 22 N 0.20 -1.80 0.00 6.15 5.15 -1.26 -4.65 115.26 119.05 1kkx n ASN 22 Ca 0.08 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 54.06 1kkx n ASN 22 Cb 0.42 -0.46 0.00 0.00 -0.53 0.00 0.00 39.78 39.21 1kkx n ASN 22 CO 0.00 0.00 0.00 1.15 1.40 0.00 0.00 177.26 179.81 1kkx n MET 23 N -1.92 0.00 -0.81 1.20 0.00 0.30 -4.97 117.12 110.92 1kkx n MET 23 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 57.70 57.45 1kkx n MET 23 Cb 0.24 0.00 -0.08 0.00 0.00 0.00 0.00 33.22 33.38 1kkx n MET 23 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 175.97 173.67 1kkx n PRO 24 N 0.00 0.01 0.00 3.17 -0.02 -0.83 -0.46 135.00 136.87 1kkx n PRO 24 Ca 0.00 -0.72 0.00 0.00 -2.02 0.00 0.00 63.50 60.76 1kkx n PRO 24 Cb 0.00 -2.13 0.00 0.00 -0.02 0.00 0.00 33.50 31.35 1kkx n PRO 24 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 1kkx n LEU 25 N 8.42 0.00 0.00 2.45 4.77 -1.25 -4.00 117.00 127.39 1kkx n LEU 25 Ca 0.29 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.27 1kkx n LEU 25 Cb 0.38 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.47 1kkx n LEU 25 CO 0.80 0.00 0.00 0.00 -1.33 0.00 0.00 177.39 176.86 1kkx n GLN 26 N 0.00 0.00 0.00 3.23 6.02 0.39 -4.64 117.38 122.38 1kkx n GLN 26 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1kkx n GLN 26 Cb 0.00 -2.84 0.00 0.00 1.02 0.00 0.00 30.24 28.42 1kkx n GLN 26 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 1kkx n SER 27 N 0.00 0.00 -4.72 1.08 7.64 -1.26 -5.10 113.62 111.26 1kkx n SER 27 Ca 0.00 0.00 -0.59 0.00 1.01 0.00 0.00 58.87 59.29 1kkx n SER 27 Cb 0.00 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.12 1kkx n SER 27 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 1kkx n ILE 28 N 0.00 0.24 0.45 0.44 -0.00 -1.26 -4.81 119.36 114.43 1kkx n ILE 28 Ca 0.00 -0.04 -0.05 0.00 -0.00 0.00 0.00 62.75 62.66 1kkx n ILE 28 Cb 0.00 -1.07 0.06 0.00 -0.00 0.00 0.00 39.64 38.62 1kkx n ILE 28 CO 0.00 0.00 0.00 -0.81 -0.00 0.00 0.00 176.55 175.74 1kkx n PRO 29 N 5.05 1.43 0.00 0.38 -0.04 -1.26 -4.94 135.00 135.63 1kkx n PRO 29 Ca 0.27 -0.77 0.00 0.00 -0.04 0.00 0.00 63.50 62.96 1kkx n PRO 29 Cb 0.09 -1.37 0.00 0.00 -0.04 0.00 0.00 33.50 32.19 1kkx n PRO 29 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1kkx n GLU 30 N 0.10 0.00 -2.66 0.54 1.02 -1.26 -4.68 120.64 113.70 1kkx n GLU 30 Ca 0.14 0.00 -0.42 0.00 -0.02 0.00 0.00 57.16 56.86 1kkx n GLU 30 Cb 0.75 0.00 -0.02 0.00 -0.02 0.00 0.00 31.44 32.14 1kkx n GLU 30 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 1kkx s ILE 31 N 0.00 4.16 0.00 -3.67 1.09 -1.26 -4.21 121.20 117.31 1kkx s ILE 31 Ca 0.00 -1.13 0.00 0.00 -1.10 0.00 0.00 60.65 58.42 1kkx s ILE 31 Cb 0.00 -5.00 0.00 0.00 -1.06 0.00 0.00 42.46 36.40 1kkx s ILE 31 CO 0.00 -1.84 0.00 0.61 -0.10 0.00 0.00 174.94 173.61 1kkx n GLY 32 N 6.33 -0.25 0.00 6.18 0.00 -1.26 -4.72 105.19 111.47 1kkx n GLY 32 Ca 0.33 0.19 0.00 0.00 0.00 0.00 0.00 46.02 46.54 1kkx n GLY 32 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1kkx n ASN 33 N 0.00 0.00 -1.73 1.61 2.85 -1.26 -5.11 115.26 111.62 1kkx n ASN 33 Ca 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.47 1kkx n ASN 33 Cb 0.00 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.02 1kkx n ASN 33 CO 0.00 0.00 0.00 -2.11 -2.11 0.00 0.00 177.26 173.04 1kkx n ARG 34 N 0.00 2.21 -1.52 1.20 -4.01 -1.26 -5.07 116.66 108.20 1kkx n ARG 34 Ca 0.00 0.00 -0.53 0.00 -1.04 0.00 0.00 57.85 56.28 1kkx n ARG 34 Cb 0.00 0.00 -0.06 0.00 -3.04 0.00 0.00 32.46 29.36 1kkx n ARG 34 CO 0.00 0.00 0.00 1.17 -3.04 0.00 0.00 177.63 175.76 1kkx n LYS 35 N -0.06 0.54 -0.71 2.89 3.00 -1.26 -4.69 118.16 117.87 1kkx n LYS 35 Ca 0.00 0.19 -0.32 0.00 -0.00 0.00 0.00 58.31 58.18 1kkx n LYS 35 Cb 0.00 -1.63 0.16 0.00 0.00 0.00 0.00 35.03 33.55 1kkx n LYS 35 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.40 177.84 1kkx n ILE 36 N 1.42 0.00 -2.67 3.15 -5.35 -1.26 -4.98 119.36 109.67 1kkx n ILE 36 Ca 0.18 -0.26 -0.08 0.00 -0.27 0.00 0.00 62.75 62.32 1kkx n ILE 36 Cb 0.18 -0.64 0.04 0.00 -1.74 0.00 0.00 39.64 37.48 1kkx n ILE 36 CO 0.00 0.00 0.00 0.59 -1.76 0.00 0.00 176.55 175.38 1kkx n ASN 37 N -1.74 1.11 0.13 7.28 3.02 -1.26 -4.93 115.26 118.87 1kkx n ASN 37 Ca 0.03 -2.66 0.07 0.00 -0.03 0.00 0.00 54.58 51.99 1kkx n ASN 37 Cb 0.58 -0.37 0.35 0.00 -0.61 0.00 0.00 39.78 39.73 1kkx n ASN 37 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 1kkx n LEU 38 N -0.14 0.34 -0.05 3.41 4.77 -1.26 -1.71 117.00 122.36 1kkx n LEU 38 Ca 0.08 0.58 -0.22 0.00 -0.03 0.00 0.00 56.01 56.42 1kkx n LEU 38 Cb 0.82 -0.58 -0.13 0.00 -2.33 0.00 0.00 43.42 41.20 1kkx n LEU 38 CO 0.23 -0.70 -0.85 0.49 -1.33 0.00 0.00 177.39 175.23 1kkx n PHE 39 N -1.97 0.95 0.00 -1.77 3.72 -1.26 -3.48 117.46 113.65 1kkx n PHE 39 Ca -0.01 0.26 0.00 0.00 -0.05 0.00 0.00 57.45 57.65 1kkx n PHE 39 Cb 0.19 -1.11 0.00 0.00 -0.94 0.00 0.00 39.48 37.61 1kkx n PHE 39 CO 0.00 0.00 0.00 0.98 -0.05 0.00 0.00 176.76 177.69 1kkx n TYR 40 N -3.78 0.00 -0.41 1.38 4.19 -0.70 0.16 117.16 117.99 1kkx n TYR 40 Ca -0.36 0.00 0.34 0.00 3.31 0.00 0.00 57.90 61.20 1kkx n TYR 40 Cb 0.93 -0.24 0.65 0.00 0.49 0.00 0.00 39.34 41.17 1kkx n TYR 40 CO 0.00 0.00 0.00 1.37 0.91 0.00 0.00 176.86 179.14 1kkx h LEU 41 N 0.00 0.23 -0.22 2.98 -0.00 -1.80 1.71 115.31 118.21 1kkx h LEU 41 Ca 0.00 0.08 -0.01 0.00 -0.00 0.00 0.00 57.88 57.95 1kkx h LEU 41 Cb 0.00 0.06 -0.01 0.00 -0.00 0.00 0.00 40.66 40.71 1kkx h LEU 41 CO 0.00 -0.05 0.10 0.22 -0.00 0.00 0.00 178.44 178.71 1kkx h TYR 42 N 0.15 0.32 -1.51 0.17 3.20 -1.26 -1.32 116.97 116.73 1kkx h TYR 42 Ca 0.72 -0.02 0.44 0.00 3.14 0.00 0.00 58.73 63.01 1kkx h TYR 42 Cb 2.34 -0.10 -0.06 0.00 1.54 0.00 0.00 36.73 40.45 1kkx h TYR 42 CO -0.00 0.33 1.14 0.52 -1.64 0.00 0.00 178.16 178.51 1kkx h MET 43 N 0.21 0.00 0.24 1.82 2.86 1.21 0.95 114.93 122.23 1kkx h MET 43 Ca 0.07 0.00 -0.34 0.00 -2.06 0.00 0.00 59.70 57.38 1kkx h MET 43 Cb 0.14 0.00 0.03 0.00 0.06 0.00 0.00 31.60 31.84 1kkx h MET 43 CO -0.01 0.00 -1.50 -0.07 1.06 0.00 0.00 176.91 176.39 1kkx h LEU 44 N 0.00 0.81 -2.37 1.22 3.38 -1.09 -3.21 115.31 114.05 1kkx h LEU 44 Ca 0.72 -0.89 0.02 0.00 0.09 0.00 0.00 57.88 57.82 1kkx h LEU 44 Cb 2.98 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 43.47 1kkx h LEU 44 CO -0.01 1.70 0.08 1.62 0.09 0.00 0.00 178.44 181.93 1kkx h VAL 45 N 0.14 0.50 -1.57 1.22 3.04 0.12 0.45 116.25 120.15 1kkx h VAL 45 Ca -0.26 0.00 0.46 0.00 -1.01 0.00 0.00 66.70 65.89 1kkx h VAL 45 Cb 2.16 0.93 -0.07 0.00 -2.01 0.00 0.00 31.29 32.30 1kkx h VAL 45 CO 0.26 0.00 1.12 -0.61 -1.01 0.00 0.00 177.57 177.33 1kkx h GLN 46 N 0.00 0.02 -1.06 4.17 -0.00 -1.32 2.23 115.11 119.15 1kkx h GLN 46 Ca 0.03 -0.00 0.29 0.00 -0.00 0.00 0.00 58.65 58.97 1kkx h GLN 46 Cb 0.20 -0.00 -0.07 0.00 0.00 0.00 0.00 27.48 27.61 1kkx h GLN 46 CO -0.00 0.01 0.73 -0.22 0.00 0.00 0.00 178.83 179.35 1kkx h LYS 47 N 0.02 0.18 0.00 1.69 1.63 -1.11 -2.41 116.57 116.57 1kkx h LYS 47 Ca 0.77 -0.01 -0.31 0.00 -0.85 0.00 0.00 60.65 60.25 1kkx h LYS 47 Cb 3.00 -0.04 -0.05 0.00 -0.60 0.00 0.00 32.23 34.53 1kkx h LYS 47 CO -0.07 0.12 -2.13 0.34 -3.45 0.00 0.00 179.45 174.26 1kkx n PHE 48 N -4.41 0.00 0.00 1.91 -0.00 0.73 -5.00 117.46 110.70 1kkx n PHE 48 Ca 0.24 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.69 1kkx n PHE 48 Cb 1.01 -0.75 0.00 0.00 -0.00 0.00 0.00 39.48 39.74 1kkx n PHE 48 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 1kkx n GLY 49 N 2.25 2.15 3.29 7.13 0.00 0.13 -4.91 105.19 115.24 1kkx n GLY 49 Ca -0.37 -0.24 -0.45 0.00 0.00 0.00 0.00 46.02 44.96 1kkx n GLY 49 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1kkx s GLY 50 N -0.69 2.21 0.23 -0.02 0.00 -1.26 -4.92 107.32 102.87 1kkx s GLY 50 Ca 0.00 -2.71 -0.15 0.00 0.00 0.00 0.00 44.72 41.85 1kkx s GLY 50 CO 0.00 1.20 1.57 0.00 0.00 0.00 0.00 173.10 175.86 1kkx h ALA 51 N 8.55 0.28 0.00 3.20 0.00 -1.91 1.27 119.26 130.66 1kkx h ALA 51 Ca -0.20 0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1kkx h ALA 51 Cb 1.08 0.85 0.00 0.00 0.00 0.00 0.00 17.79 19.72 1kkx h ALA 51 CO 0.95 -0.55 0.00 0.22 0.00 0.00 0.00 179.25 179.87 1kkx h ASP 52 N -0.03 0.00 0.19 0.00 1.82 -1.95 -0.92 116.42 115.53 1kkx h ASP 52 Ca 0.36 0.00 -0.35 0.00 -0.39 0.00 0.00 57.03 56.65 1kkx h ASP 52 Cb 0.61 0.00 -0.04 0.00 0.68 0.00 0.00 39.33 40.58 1kkx h ASP 52 CO -0.91 0.00 -2.04 1.67 -1.61 0.00 0.00 179.24 176.35 1kkx n GLN 53 N -2.39 0.70 0.00 0.28 7.27 0.41 -4.00 117.38 119.65 1kkx n GLN 53 Ca -0.01 0.22 0.13 0.00 0.07 0.00 0.00 57.00 57.41 1kkx n GLN 53 Cb 0.08 -1.68 0.68 0.00 2.41 0.00 0.00 30.24 31.73 1kkx n GLN 53 CO 0.00 0.00 0.00 1.55 0.07 0.00 0.00 177.06 178.68 1kkx n VAL 54 N -3.25 0.13 0.12 1.69 3.14 0.34 -3.06 118.33 117.45 1kkx n VAL 54 Ca -0.30 0.03 -0.01 0.00 -2.96 0.00 0.00 64.34 61.10 1kkx n VAL 54 Cb 1.05 -0.60 0.08 0.00 -1.06 0.00 0.00 33.84 33.32 1kkx n VAL 54 CO 0.00 0.00 0.00 0.71 -6.46 0.00 0.00 176.83 171.08 1kkx h THR 55 N 0.00 1.32 -1.14 1.55 1.35 -1.35 -3.29 112.91 111.35 1kkx h THR 55 Ca 0.00 -2.44 -0.62 0.00 -0.55 0.00 0.00 66.41 62.79 1kkx h THR 55 Cb 0.22 2.38 -0.37 0.00 -1.73 0.00 0.00 68.15 68.65 1kkx h THR 55 CO 0.00 0.66 -0.07 -2.11 -0.25 0.00 0.00 175.52 173.75 1kkx n ARG 56 N -3.50 3.20 -0.88 4.72 1.85 -1.17 -4.86 116.66 116.03 1kkx n ARG 56 Ca -0.00 -3.90 0.00 0.00 -1.00 0.00 0.00 57.85 52.95 1kkx n ARG 56 Cb 0.72 -2.28 0.00 0.00 -1.05 0.00 0.00 32.46 29.86 1kkx n ARG 56 CO 0.00 0.00 0.00 -2.37 -0.01 0.00 0.00 177.63 175.25 1kkx n THR 57 N -0.70 0.00 -0.04 8.89 5.66 -1.24 -5.07 114.28 121.78 1kkx n THR 57 Ca 0.50 0.00 -0.15 0.00 -3.05 0.00 0.00 64.05 61.35 1kkx n THR 57 Cb 0.72 0.00 -0.14 0.00 -1.55 0.00 0.00 70.33 69.36 1kkx n THR 57 CO 0.00 0.00 0.00 1.67 -3.05 0.00 0.00 175.07 173.69 1kkx n GLN 58 N 0.00 0.69 -0.44 1.09 7.27 -1.26 -4.15 117.38 120.58 1kkx n GLN 58 Ca 0.00 0.22 0.40 0.00 0.07 0.00 0.00 57.00 57.69 1kkx n GLN 58 Cb 0.00 -1.68 0.76 0.00 2.41 0.00 0.00 30.24 31.73 1kkx n GLN 58 CO 0.00 0.00 0.00 1.96 0.07 0.00 0.00 177.06 179.09 1kkx h GLN 59 N 0.03 0.02 -0.64 3.69 1.08 -1.97 0.66 115.11 117.97 1kkx h GLN 59 Ca -0.42 -0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 56.77 1kkx h GLN 59 Cb 2.04 -0.00 -0.03 0.00 -0.05 0.00 0.00 27.48 29.43 1kkx h GLN 59 CO 0.05 0.01 0.38 -1.49 -0.95 0.00 0.00 178.83 176.83 1kkx h TRP 60 N 0.02 0.85 -1.16 2.96 -0.00 -1.72 -1.28 115.95 115.62 1kkx h TRP 60 Ca 0.68 -0.01 0.33 0.00 -0.00 0.00 0.00 58.89 59.90 1kkx h TRP 60 Cb 2.69 -0.28 -0.09 0.00 -0.00 0.00 0.00 29.16 31.49 1kkx h TRP 60 CO -0.00 0.59 0.78 1.03 -0.00 0.00 0.00 178.44 180.84 1kkx h SER 61 N 0.87 0.26 0.53 -3.49 0.87 0.09 1.02 113.55 113.70 1kkx h SER 61 Ca 0.23 0.07 -0.03 0.00 -1.23 0.00 0.00 61.79 60.83 1kkx h SER 61 Cb -0.01 0.03 0.01 0.00 -0.44 0.00 0.00 62.40 61.98 1kkx h SER 61 CO -0.04 0.01 -0.25 0.24 -0.53 0.00 0.00 176.83 176.25 1kkx h MET 62 N 0.21 -0.69 0.00 2.24 2.86 -1.29 0.30 114.93 118.56 1kkx h MET 62 Ca 0.64 0.05 0.00 0.00 -2.06 0.00 0.00 59.70 58.32 1kkx h MET 62 Cb 2.00 0.16 0.00 0.00 0.06 0.00 0.00 31.60 33.81 1kkx h MET 62 CO -0.22 -0.38 0.00 0.28 1.06 0.00 0.00 176.91 177.65 1kkx n VAL 63 N -5.30 0.00 -0.32 -2.22 0.31 0.13 0.55 118.33 111.48 1kkx n VAL 63 Ca -0.11 1.42 0.27 0.00 -0.01 0.00 0.00 64.34 65.91 1kkx n VAL 63 Cb 0.32 -2.32 0.50 0.00 -0.91 0.00 0.00 33.84 31.43 1kkx n VAL 63 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1kkx n ALA 64 N -1.95 0.87 0.10 3.52 0.00 0.31 0.12 120.51 123.47 1kkx n ALA 64 Ca 0.00 1.01 -0.02 0.00 0.00 0.00 0.00 53.44 54.43 1kkx n ALA 64 Cb 0.00 -0.94 -0.03 0.00 0.00 0.00 0.00 19.45 18.48 1kkx n ALA 64 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 177.50 176.94 1kkx h GLN 65 N 0.00 0.00 -0.12 0.00 3.07 -0.10 0.11 115.11 118.08 1kkx h GLN 65 Ca 0.77 0.00 0.05 0.00 0.09 0.00 0.00 58.65 59.55 1kkx h GLN 65 Cb 1.94 0.00 -0.06 0.00 0.08 0.00 0.00 27.48 29.44 1kkx h GLN 65 CO -0.80 0.76 -0.29 -0.09 0.09 0.00 0.00 178.83 178.50 1kkx h ARG 66 N 0.00 -0.36 -0.54 0.06 1.12 0.63 -0.37 114.38 114.93 1kkx h ARG 66 Ca -0.01 0.02 0.00 0.00 -1.11 0.00 0.00 59.98 58.89 1kkx h ARG 66 Cb 1.56 0.08 0.00 0.00 -0.01 0.00 0.00 29.97 31.60 1kkx h ARG 66 CO 0.10 -0.24 0.00 1.47 -3.11 0.00 0.00 179.97 178.19 1kkx n LEU 67 N -5.39 1.90 -2.80 3.80 -0.00 -1.14 -4.92 117.00 108.44 1kkx n LEU 67 Ca -0.03 -0.96 -0.02 0.00 -0.00 0.00 0.00 56.01 55.01 1kkx n LEU 67 Cb 0.31 -0.35 0.00 0.00 -0.00 0.00 0.00 43.42 43.38 1kkx n LEU 67 CO 0.17 0.35 0.24 0.00 -0.00 0.00 0.00 177.39 178.14 1kkx n GLN 68 N 0.21 -1.35 -3.50 1.47 1.13 -0.15 -4.29 117.38 110.89 1kkx n GLN 68 Ca 0.09 1.49 -0.00 0.00 -1.94 0.00 0.00 57.00 56.63 1kkx n GLN 68 Cb 0.37 -5.15 -0.05 0.00 0.11 0.00 0.00 30.24 25.53 1kkx n GLN 68 CO 0.00 0.00 0.00 -1.50 -1.44 0.00 0.00 177.06 174.12 1kkx s ILE 69 N -2.85 -0.39 -0.34 5.09 1.10 0.39 -4.70 121.20 119.50 1kkx s ILE 69 Ca 0.05 0.00 -0.00 0.00 -0.51 0.00 0.00 60.65 60.19 1kkx s ILE 69 Cb -0.01 -1.00 0.28 0.00 0.15 0.00 0.00 42.46 41.88 1kkx s ILE 69 CO 0.65 0.00 1.88 -1.20 -2.11 0.00 0.00 174.94 174.16 1kkx n SER 70 N 4.64 5.78 -3.19 4.50 7.64 -1.26 -3.48 113.62 128.25 1kkx n SER 70 Ca -0.12 -3.10 -0.31 0.00 1.01 0.00 0.00 58.87 56.35 1kkx n SER 70 Cb 0.54 -0.95 -0.03 0.00 -1.01 0.00 0.00 64.21 62.76 1kkx n SER 70 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1kkx n ASP 71 N -0.01 5.16 -0.23 6.43 -0.08 -1.26 -4.91 116.55 121.65 1kkx n ASP 71 Ca 0.35 -3.66 0.20 0.00 -1.51 0.00 0.00 54.79 50.18 1kkx n ASP 71 Cb 0.75 -0.74 0.38 0.00 2.34 0.00 0.00 41.12 43.85 1kkx n ASP 71 CO 0.00 0.00 0.00 -1.22 0.12 0.00 0.00 177.20 176.10 1kkx n TYR 72 N -0.04 0.76 -0.29 -0.67 4.01 -1.26 0.27 117.16 119.94 1kkx n TYR 72 Ca 0.34 0.85 -0.05 0.00 -0.16 0.00 0.00 57.90 58.89 1kkx n TYR 72 Cb 0.36 -1.23 0.07 0.00 -0.31 0.00 0.00 39.34 38.23 1kkx n TYR 72 CO 0.00 0.00 0.00 1.96 -0.46 0.00 0.00 176.86 178.36 1kkx h GLN 73 N 0.00 1.07 0.00 -0.72 1.08 -1.90 -0.09 115.11 114.54 1kkx h GLN 73 Ca 0.58 -0.10 -0.01 0.00 -1.45 0.00 0.00 58.65 57.67 1kkx h GLN 73 Cb 1.47 -0.22 -0.00 0.00 -0.05 0.00 0.00 27.48 28.68 1kkx h GLN 73 CO -0.58 0.76 -0.04 0.37 -0.95 0.00 0.00 178.83 178.39 1kkx h GLN 74 N 1.07 0.00 0.21 1.46 5.75 0.33 -2.51 115.11 121.43 1kkx h GLN 74 Ca 0.28 0.00 -0.01 0.00 -0.15 0.00 0.00 58.65 58.77 1kkx h GLN 74 Cb -0.03 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.52 1kkx h GLN 74 CO -0.05 0.04 -0.10 -0.07 -2.65 0.00 0.00 178.83 176.00 1kkx h LEU 75 N 0.00 -0.24 -1.21 -2.39 -0.00 -0.57 -1.60 115.31 109.30 1kkx h LEU 75 Ca -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 57.88 57.89 1kkx h LEU 75 Cb 0.08 0.06 0.00 0.00 -0.00 0.00 0.00 40.66 40.80 1kkx h LEU 75 CO 0.00 -0.17 0.08 1.21 -0.00 0.00 0.00 178.44 179.57 1kkx n GLU 76 N -2.77 0.12 0.18 1.13 2.13 -1.13 0.30 120.64 120.60 1kkx n GLU 76 Ca -0.03 0.61 0.03 0.00 0.66 0.00 0.00 57.16 58.43 1kkx n GLU 76 Cb 0.11 -1.97 0.35 0.00 0.27 0.00 0.00 31.44 30.20 1kkx n GLU 76 CO 0.00 0.00 0.00 1.03 -0.41 0.00 0.00 177.13 177.75 1kkx h SER 77 N 0.00 0.00 0.06 4.31 0.87 -0.91 2.56 113.55 120.45 1kkx h SER 77 Ca 0.00 0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1kkx h SER 77 Cb 0.16 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.12 1kkx h SER 77 CO 0.00 0.40 -0.03 0.16 -0.53 0.00 0.00 176.83 176.83 1kkx h ILE 78 N 0.00 0.89 0.42 2.23 3.07 0.55 0.16 117.51 124.82 1kkx h ILE 78 Ca -0.00 -1.49 -0.02 0.00 1.55 0.00 0.00 64.86 64.90 1kkx h ILE 78 Cb 0.76 1.62 0.00 0.00 -0.27 0.00 0.00 36.82 38.93 1kkx h ILE 78 CO 0.05 0.28 -0.20 0.22 -1.05 0.00 0.00 178.15 177.45 1kkx h TYR 79 N -0.96 -0.52 0.00 0.16 5.03 -0.73 0.26 116.97 120.22 1kkx h TYR 79 Ca -0.01 -0.01 -0.02 0.00 2.58 0.00 0.00 58.73 61.27 1kkx h TYR 79 Cb 0.52 0.17 -0.00 0.00 1.55 0.00 0.00 36.73 38.97 1kkx h TYR 79 CO 0.12 -0.20 -0.15 0.35 -1.32 0.00 0.00 178.16 176.96 1kkx h PHE 80 N -0.88 0.00 -0.11 -3.82 3.57 0.42 6.56 116.94 122.69 1kkx h PHE 80 Ca -0.06 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.44 1kkx h PHE 80 Cb 0.56 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.30 1kkx h PHE 80 CO 0.01 0.65 0.00 0.54 -2.23 0.00 0.00 178.31 177.28 1kkx n ARG 81 N -4.65 1.36 0.00 1.11 3.00 0.25 -3.29 116.66 114.44 1kkx n ARG 81 Ca -0.09 -0.55 0.00 0.00 -0.01 0.00 0.00 57.85 57.20 1kkx n ARG 81 Cb 0.32 -1.27 0.00 0.00 0.00 0.00 0.00 32.46 31.51 1kkx n ARG 81 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.63 176.74 1kkx n ILE 82 N -0.17 0.00 -1.27 0.55 5.41 0.29 -3.77 119.36 120.40 1kkx n ILE 82 Ca 0.12 0.00 -0.00 0.00 1.00 0.00 0.00 62.75 63.87 1kkx n ILE 82 Cb 0.17 1.02 -0.00 0.00 -0.71 0.00 0.00 39.64 40.13 1kkx n ILE 82 CO 0.00 0.00 0.00 0.18 0.00 0.00 0.00 176.55 176.73 1kkx n LEU 83 N 0.00 -0.01 0.00 1.39 4.77 0.02 -4.85 117.00 118.33 1kkx n LEU 83 Ca 0.00 -0.26 0.00 0.00 -0.03 0.00 0.00 56.01 55.72 1kkx n LEU 83 Cb 0.30 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.39 1kkx n LEU 83 CO 0.00 0.63 0.41 -0.11 -1.33 0.00 0.00 177.39 176.99 1kkx n LEU 84 N 0.00 0.00 -0.31 2.23 -0.00 2.12 -1.49 117.00 119.55 1kkx n LEU 84 Ca -0.00 0.82 0.23 0.00 -0.00 0.00 0.00 56.01 57.06 1kkx n LEU 84 Cb 0.13 -0.32 0.43 0.00 -0.00 0.00 0.00 43.42 43.67 1kkx n LEU 84 CO -0.00 -0.32 0.89 -0.81 -0.00 0.00 0.00 177.39 177.15 1kkx n PRO 85 N -1.71 -0.07 0.18 1.96 -0.04 -1.26 -1.11 135.00 132.94 1kkx n PRO 85 Ca 0.00 1.36 -0.07 0.00 -0.04 0.00 0.00 63.50 64.75 1kkx n PRO 85 Cb 0.00 -2.31 -0.04 0.00 -0.04 0.00 0.00 33.50 31.12 1kkx n PRO 85 CO 0.00 0.00 0.00 1.88 -0.04 0.00 0.00 175.50 177.34 1kkx h TYR 86 N 0.00 -0.44 -0.88 0.54 0.05 -1.89 -1.15 116.97 113.20 1kkx h TYR 86 Ca 0.70 -0.01 0.21 0.00 0.05 0.00 0.00 58.73 59.68 1kkx h TYR 86 Cb 1.69 0.15 -0.12 0.00 1.01 0.00 0.00 36.73 39.46 1kkx h TYR 86 CO -0.23 -0.28 0.37 0.93 -1.05 0.00 0.00 178.16 177.91 1kkx h GLU 87 N -0.72 0.39 -0.16 4.88 5.08 -0.69 0.97 114.58 124.33 1kkx h GLU 87 Ca -0.05 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 1kkx h GLU 87 Cb 0.37 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.53 1kkx h GLU 87 CO 0.08 0.26 0.00 -2.13 -1.00 0.00 0.00 179.01 176.22 1kkx n ARG 88 N -5.04 1.38 -0.10 2.33 0.63 -0.27 -4.02 116.66 111.57 1kkx n ARG 88 Ca 0.21 -0.59 -0.19 0.00 -0.92 0.00 0.00 57.85 56.35 1kkx n ARG 88 Cb 0.62 -1.16 -0.10 0.00 0.45 0.00 0.00 32.46 32.27 1kkx n ARG 88 CO 0.00 0.00 0.00 1.58 -2.51 0.00 0.00 177.63 176.70 1kkx n HIS 89 N -0.04 0.98 -0.79 -0.14 -0.00 0.33 -4.36 115.22 111.20 1kkx n HIS 89 Ca 0.07 0.42 -0.17 0.00 0.46 0.00 0.00 57.72 58.51 1kkx n HIS 89 Cb 0.15 -1.05 0.05 0.00 -0.12 0.00 0.00 29.99 29.02 1kkx n HIS 89 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1kkx n MET 90 N -4.46 1.81 -0.01 1.57 0.00 -1.20 -3.49 117.12 111.35 1kkx n MET 90 Ca -0.29 -1.63 -0.02 0.00 0.00 0.00 0.00 57.70 55.76 1kkx n MET 90 Cb 0.62 -1.64 -0.01 0.00 0.00 0.00 0.00 33.22 32.20 1kkx n MET 90 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 175.97 175.08 1kkx n ILE 91 N 0.19 0.48 -0.01 3.17 5.41 -1.26 -4.83 119.36 122.50 1kkx n ILE 91 Ca 0.31 0.28 0.10 0.00 1.00 0.00 0.00 62.75 64.44 1kkx n ILE 91 Cb 0.66 -1.55 -0.16 0.00 -0.71 0.00 0.00 39.64 37.88 1kkx n ILE 91 CO 0.00 0.00 0.00 -1.20 0.00 0.00 0.00 176.55 175.35 1kkx n SER 92 N -3.04 0.03 -3.76 4.38 7.64 -1.26 -4.57 113.62 113.04 1kkx n SER 92 Ca -0.03 0.01 -0.40 0.00 1.01 0.00 0.00 58.87 59.46 1kkx n SER 92 Cb 0.11 1.88 0.01 0.00 -1.01 0.00 0.00 64.21 65.19 1kkx n SER 92 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1kkx n GLN 93 N -2.31 4.76 -2.15 1.43 1.13 -1.23 -4.96 117.38 114.05 1kkx n GLN 93 Ca -0.06 -4.63 -0.03 0.00 -1.94 0.00 0.00 57.00 50.34 1kkx n GLN 93 Cb 0.61 -2.47 -0.01 0.00 0.11 0.00 0.00 30.24 28.49 1kkx n GLN 93 CO 0.00 0.00 0.00 0.39 -1.44 0.00 0.00 177.06 176.01 1kkx n GLU 94 N 0.60 0.13 0.21 -1.09 -0.58 -1.26 -4.62 120.64 114.02 1kkx n GLU 94 Ca 0.36 -0.59 0.12 0.00 -0.42 0.00 0.00 57.16 56.63 1kkx n GLU 94 Cb 0.31 0.54 0.15 0.00 -0.57 0.00 0.00 31.44 31.88 1kkx n GLU 94 CO 0.00 0.00 0.00 0.78 -0.48 0.00 0.00 177.13 177.43 1kkx h GLY 95 N 0.40 0.00 -5.43 0.62 0.00 -1.95 -3.47 103.07 93.24 1kkx h GLY 95 Ca -0.05 0.00 -0.25 0.00 0.00 0.00 0.00 47.33 47.03 1kkx h GLY 95 CO 0.07 0.00 -0.35 1.39 0.00 0.00 0.00 176.54 177.65 1kkx n ILE 96 N -3.07 0.00 -1.47 2.60 5.41 -1.26 -4.62 119.36 116.95 1kkx n ILE 96 Ca 0.04 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.79 1kkx n ILE 96 Cb 0.53 -0.19 0.00 0.00 -0.71 0.00 0.00 39.64 39.27 1kkx n ILE 96 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 176.55 176.84 1kkx n LYS 97 N -2.79 0.04 0.09 0.38 5.02 -1.26 -4.97 118.16 114.67 1kkx n LYS 97 Ca 0.05 -0.76 0.00 0.00 -2.02 0.00 0.00 58.31 55.57 1kkx n LYS 97 Cb 0.41 -0.51 0.00 0.00 -0.02 0.00 0.00 35.03 34.91 1kkx n LYS 97 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 1kkx n GLU 98 N -0.02 0.00 -2.71 1.97 1.02 -1.26 -5.03 120.64 114.61 1kkx n GLU 98 Ca 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.01 1kkx n GLU 98 Cb 0.59 0.00 -0.01 0.00 -0.02 0.00 0.00 31.44 32.01 1kkx n GLU 98 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 1kkx n THR 99 N -2.83 -0.58 -3.66 2.62 -1.04 -1.26 -4.90 114.28 102.63 1kkx n THR 99 Ca 0.00 0.00 -0.07 0.00 -2.04 0.00 0.00 64.05 61.94 1kkx n THR 99 Cb 0.00 -1.44 -0.08 0.00 -1.82 0.00 0.00 70.33 66.99 1kkx n THR 99 CO 0.00 0.00 0.00 -1.10 -0.64 0.00 0.00 175.07 173.33 1kkx s GLN 100 N -5.30 0.40 0.29 -2.82 -0.21 -1.26 -5.03 119.66 105.73 1kkx s GLN 100 Ca 0.11 1.13 0.10 0.00 0.02 0.00 0.00 55.36 56.72 1kkx s GLN 100 Cb -0.06 0.45 0.42 0.00 1.00 0.00 0.00 33.01 34.82 1kkx s GLN 100 CO 0.14 -0.23 1.65 0.00 -2.12 0.00 0.00 175.29 174.73 1kkx h ALA 101 N 8.06 1.05 -2.23 6.09 0.00 -2.06 -3.45 119.26 126.72 1kkx h ALA 101 Ca -0.17 -0.51 -0.50 0.00 0.00 0.00 0.00 54.91 53.73 1kkx h ALA 101 Cb 1.11 -0.09 0.20 0.00 0.00 0.00 0.00 17.79 19.02 1kkx h ALA 101 CO 0.12 0.69 0.15 1.63 0.00 0.00 0.00 179.25 181.85 1kkx n LYS 102 N -3.88 -0.89 -2.38 0.00 4.01 -1.26 -4.96 118.16 108.80 1kkx n LYS 102 Ca -0.01 -0.20 -0.30 0.00 -0.51 0.00 0.00 58.31 57.28 1kkx n LYS 102 Cb 0.57 -2.32 0.01 0.00 -0.51 0.00 0.00 35.03 32.77 1kkx n LYS 102 CO 0.00 0.00 0.00 -2.13 -1.11 0.00 0.00 177.40 174.16 1kkx n ARG 103 N -4.35 3.30 -0.52 1.97 0.63 -1.26 -5.14 116.66 111.29 1kkx n ARG 103 Ca 0.10 -4.30 0.00 0.00 -0.92 0.00 0.00 57.85 52.73 1kkx n ARG 103 Cb 0.52 -2.26 0.00 0.00 0.45 0.00 0.00 32.46 31.18 1kkx n ARG 103 CO 0.00 0.00 0.00 -0.89 -2.51 0.00 0.00 177.63 174.23