#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 1.76 0.07 1.20 2.85 -1.26 -3.82 115.26 116.06 1kkx n ASN 4 Ca 0.00 -1.91 -0.02 0.00 -0.11 0.00 0.00 54.58 52.54 1kkx n ASN 4 Cb 0.00 -0.19 -0.07 0.00 1.24 0.00 0.00 39.78 40.76 1kkx n ASN 4 CO 0.00 0.00 0.00 0.11 -2.11 0.00 0.00 177.26 175.26 1kkx h LYS 5 N 2.04 0.00 -0.79 1.20 1.79 -2.06 -3.36 116.57 115.39 1kkx h LYS 5 Ca 0.00 0.00 0.18 0.00 -2.18 0.00 0.00 60.65 58.65 1kkx h LYS 5 Cb 0.46 0.00 -0.14 0.00 -1.58 0.00 0.00 32.23 30.97 1kkx h LYS 5 CO 0.00 0.60 -0.06 1.96 -1.08 0.00 0.00 179.45 180.87 1kkx h GLN 6 N 0.00 0.06 0.85 3.15 4.20 -2.02 -1.50 115.11 119.85 1kkx h GLN 6 Ca -0.08 -0.00 -0.04 0.00 0.06 0.00 0.00 58.65 58.59 1kkx h GLN 6 Cb 1.63 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 29.40 1kkx h GLN 6 CO 0.08 0.04 -0.46 1.88 -0.67 0.00 0.00 178.83 179.71 1kkx h TYR 7 N 0.06 -1.19 -1.65 2.96 0.05 -1.87 -2.33 116.97 113.00 1kkx h TYR 7 Ca 0.42 -0.02 0.48 0.00 0.05 0.00 0.00 58.73 59.66 1kkx h TYR 7 Cb 0.73 0.41 -0.07 0.00 1.01 0.00 0.00 36.73 38.82 1kkx h TYR 7 CO -0.49 -0.71 1.19 0.93 -1.05 0.00 0.00 178.16 178.02 1kkx h GLU 8 N -1.20 0.00 0.00 4.88 3.07 -1.48 1.24 114.58 121.09 1kkx h GLU 8 Ca -0.11 -0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.74 1kkx h GLU 8 Cb 0.94 -0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.85 1kkx h GLU 8 CO 0.16 0.00 0.00 1.28 -1.40 0.00 0.00 179.01 179.05 1kkx n LEU 9 N -4.05 0.39 -0.00 1.33 4.77 -0.85 -1.67 117.00 116.92 1kkx n LEU 9 Ca 0.37 0.64 0.03 0.00 -0.03 0.00 0.00 56.01 57.01 1kkx n LEU 9 Cb 1.70 -0.34 0.39 0.00 -2.33 0.00 0.00 43.42 42.84 1kkx n LEU 9 CO 0.43 -0.34 1.10 2.19 -1.33 0.00 0.00 177.39 179.44 1kkx h PHE 10 N 0.00 0.52 0.27 -1.77 -5.15 -1.24 -2.74 116.94 106.82 1kkx h PHE 10 Ca 0.00 -0.00 0.00 0.00 -0.20 0.00 0.00 57.97 57.77 1kkx h PHE 10 Cb 0.00 -0.17 -0.02 0.00 0.22 0.00 0.00 35.95 35.98 1kkx h PHE 10 CO 0.09 0.38 -0.30 0.52 -2.00 0.00 0.00 178.31 177.01 1kkx h MET 11 N 0.54 -0.59 -0.85 6.09 2.86 0.14 -0.13 114.93 123.00 1kkx h MET 11 Ca 0.14 0.04 0.23 0.00 -2.06 0.00 0.00 59.70 58.05 1kkx h MET 11 Cb 0.04 0.13 -0.04 0.00 0.06 0.00 0.00 31.60 31.79 1kkx h MET 11 CO -0.02 -0.39 0.60 0.87 1.06 0.00 0.00 176.91 179.03 1kkx h LYS 12 N -0.61 0.11 0.41 1.72 1.79 -1.02 0.32 116.57 119.29 1kkx h LYS 12 Ca -0.01 -0.01 -0.02 0.00 -2.18 0.00 0.00 60.65 58.44 1kkx h LYS 12 Cb 0.57 -0.03 0.00 0.00 -1.58 0.00 0.00 32.23 31.20 1kkx h LYS 12 CO -0.08 0.08 -0.20 0.77 -1.08 0.00 0.00 179.45 178.94 1kkx h SER 13 N 0.12 -0.46 0.73 0.86 0.02 -0.91 -2.38 113.55 111.53 1kkx h SER 13 Ca 0.42 -0.12 -0.04 0.00 -0.84 0.00 0.00 61.79 61.22 1kkx h SER 13 Cb 1.47 0.12 0.01 0.00 0.14 0.00 0.00 62.40 64.14 1kkx h SER 13 CO -0.06 -0.10 -0.35 0.25 -1.14 0.00 0.00 176.83 175.43 1kkx h LEU 14 N -0.88 -0.83 -1.71 5.07 7.12 0.38 -2.79 115.31 121.68 1kkx h LEU 14 Ca -0.06 0.02 0.33 0.00 0.13 0.00 0.00 57.88 58.30 1kkx h LEU 14 Cb 0.55 0.22 -0.07 0.00 -0.53 0.00 0.00 40.66 40.82 1kkx h LEU 14 CO 0.09 -0.57 0.80 0.40 -0.13 0.00 0.00 178.44 179.02 1kkx h ILE 15 N -1.02 0.42 -0.80 4.05 2.04 -0.54 1.44 117.51 123.10 1kkx h ILE 15 Ca -0.10 -0.05 0.01 0.00 1.00 0.00 0.00 64.86 65.72 1kkx h ILE 15 Cb 0.76 0.25 -0.04 0.00 -0.74 0.00 0.00 36.82 37.05 1kkx h ILE 15 CO 0.16 0.03 0.53 -0.08 0.00 0.00 0.00 178.15 178.80 1kkx h GLU 16 N 0.16 1.05 0.50 2.37 4.81 -1.14 -2.24 114.58 120.09 1kkx h GLU 16 Ca 0.61 -0.06 -0.02 0.00 -0.13 0.00 0.00 59.36 59.75 1kkx h GLU 16 Cb 2.04 -0.24 0.00 0.00 0.63 0.00 0.00 28.75 31.18 1kkx h GLU 16 CO -0.15 0.69 -0.24 -0.97 -0.73 0.00 0.00 179.01 177.61 1kkx h ASN 17 N 1.08 -0.57 -0.81 1.04 -0.73 0.20 -0.63 115.58 115.15 1kkx h ASN 17 Ca 0.30 -0.05 0.15 0.00 1.87 0.00 0.00 56.30 58.57 1kkx h ASN 17 Cb -0.11 0.15 -0.10 0.00 0.27 0.00 0.00 38.32 38.53 1kkx h ASN 17 CO -0.07 -0.29 0.37 0.00 -0.37 0.00 0.00 177.43 177.08 1kkx n LYS 19 N -4.95 0.06 -0.02 0.00 2.85 -0.86 0.21 118.16 115.45 1kkx n LYS 19 Ca 0.16 0.14 -0.08 0.00 -1.05 0.00 0.00 58.31 57.48 1kkx n LYS 19 Cb 0.45 -1.50 -0.07 0.00 -0.65 0.00 0.00 35.03 33.27 1kkx n LYS 19 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 177.40 178.22 1kkx h LYS 20 N 0.00 -0.08 -0.99 -1.58 1.57 0.31 -3.30 116.57 112.50 1kkx h LYS 20 Ca 0.00 0.01 -0.10 0.00 -1.87 0.00 0.00 60.65 58.69 1kkx h LYS 20 Cb 0.32 0.02 -0.06 0.00 0.08 0.00 0.00 32.23 32.59 1kkx h LYS 20 CO 0.00 0.37 0.13 -2.13 -0.57 0.00 0.00 179.45 177.25 1kkx n ARG 21 N -4.78 1.35 -2.84 3.15 0.00 -0.97 -4.79 116.66 107.78 1kkx n ARG 21 Ca -0.06 -0.66 -0.10 0.00 -0.00 0.00 0.00 57.85 57.03 1kkx n ARG 21 Cb 0.24 -1.31 0.05 0.00 0.00 0.00 0.00 32.46 31.44 1kkx n ARG 21 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.63 175.92 1kkx n ASN 22 N 0.14 -2.36 -3.53 6.15 4.05 -1.23 -4.17 115.26 114.31 1kkx n ASN 22 Ca 0.12 -0.39 -0.17 0.00 0.45 0.00 0.00 54.58 54.59 1kkx n ASN 22 Cb 0.72 -3.34 0.01 0.00 1.23 0.00 0.00 39.78 38.40 1kkx n ASN 22 CO 0.00 0.00 0.00 0.80 -3.05 0.00 0.00 177.26 175.01 1kkx n MET 23 N -2.87 -1.39 0.00 1.20 0.00 0.55 -4.81 117.12 109.79 1kkx n MET 23 Ca -0.16 0.96 0.00 0.00 0.00 0.00 0.00 57.70 58.50 1kkx n MET 23 Cb 0.60 -3.72 0.00 0.00 0.00 0.00 0.00 33.22 30.10 1kkx n MET 23 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 175.97 175.62 1kkx n PRO 24 N -2.59 0.74 0.04 2.12 -0.04 -1.22 -3.66 135.00 130.40 1kkx n PRO 24 Ca -0.18 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.28 1kkx n PRO 24 Cb 0.61 -1.27 0.00 0.00 -0.04 0.00 0.00 33.50 32.80 1kkx n PRO 24 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1kkx n LEU 25 N 0.34 0.76 0.00 1.53 4.32 -1.26 -4.89 117.00 117.80 1kkx n LEU 25 Ca 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 56.01 56.11 1kkx n LEU 25 Cb 0.27 -0.22 0.00 0.00 -1.62 0.00 0.00 43.42 41.85 1kkx n LEU 25 CO 0.00 -0.69 0.00 0.00 -1.22 0.00 0.00 177.39 175.48 1kkx n GLN 26 N -3.23 -0.75 0.00 3.23 3.00 -1.24 -4.78 117.38 113.61 1kkx n GLN 26 Ca 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 57.00 57.18 1kkx n GLN 26 Cb 0.00 -3.93 0.00 0.00 0.00 0.00 0.00 30.24 26.31 1kkx n GLN 26 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.06 177.49 1kkx n SER 27 N -0.38 0.00 -4.75 1.08 7.64 -1.26 -5.15 113.62 110.80 1kkx n SER 27 Ca 0.00 0.00 -0.36 0.00 1.01 0.00 0.00 58.87 59.52 1kkx n SER 27 Cb 0.19 0.00 0.04 0.00 -1.01 0.00 0.00 64.21 63.43 1kkx n SER 27 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 1kkx s ILE 28 N 0.00 2.56 -0.01 0.44 -1.09 -1.26 -4.87 121.20 116.98 1kkx s ILE 28 Ca 0.00 0.35 0.00 0.00 -2.23 0.00 0.00 60.65 58.77 1kkx s ILE 28 Cb 0.00 -3.13 0.01 0.00 -1.58 0.00 0.00 42.46 37.76 1kkx s ILE 28 CO 0.00 -0.08 1.02 -0.81 -1.23 0.00 0.00 174.94 173.84 1kkx n PRO 29 N -1.66 1.01 -0.44 2.79 -0.04 -1.26 -4.92 135.00 130.49 1kkx n PRO 29 Ca 0.14 -0.03 -0.12 0.00 -0.04 0.00 0.00 63.50 63.44 1kkx n PRO 29 Cb 0.49 -1.01 -0.04 0.00 -0.04 0.00 0.00 33.50 32.90 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 0.49 0.00 -2.45 0.54 1.02 -1.26 -4.85 120.64 114.13 1kkx n GLU 30 Ca 0.01 0.00 -0.25 0.00 -0.02 0.00 0.00 57.16 56.90 1kkx n GLU 30 Cb 0.51 -0.44 0.13 0.00 -0.02 0.00 0.00 31.44 31.62 1kkx n GLU 30 CO 0.00 0.00 0.00 0.96 1.18 0.00 0.00 177.13 179.27 1kkx s ILE 31 N 2.59 2.09 0.66 -3.67 -0.00 -1.24 -4.94 121.20 116.70 1kkx s ILE 31 Ca 0.40 -0.47 0.29 0.00 -0.00 0.00 0.00 60.65 60.87 1kkx s ILE 31 Cb -0.37 -2.62 0.30 0.00 -0.00 0.00 0.00 42.46 39.76 1kkx s ILE 31 CO 0.15 0.00 1.90 1.23 -0.00 0.00 0.00 174.94 178.22 1kkx h GLY 32 N -0.78 0.00 0.78 6.27 0.00 -1.74 -2.13 103.07 105.47 1kkx h GLY 32 Ca -0.38 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 46.94 1kkx h GLY 32 CO 0.39 0.00 -0.16 -0.57 0.00 0.00 0.00 176.54 176.20 1kkx h ASN 33 N 0.00 -0.39 0.00 0.19 -1.24 -1.77 -3.50 115.58 108.88 1kkx h ASN 33 Ca 0.01 -0.12 0.00 0.00 0.71 0.00 0.00 56.30 56.90 1kkx h ASN 33 Cb 0.72 0.10 0.00 0.00 0.73 0.00 0.00 38.32 39.87 1kkx h ASN 33 CO -0.00 -0.10 0.00 -2.11 -1.29 0.00 0.00 177.43 173.93 1kkx n ARG 34 N -5.19 -3.08 -1.98 6.67 -4.01 -0.80 -5.07 116.66 103.20 1kkx n ARG 34 Ca -0.10 0.00 -0.37 0.00 -1.04 0.00 0.00 57.85 56.34 1kkx n ARG 34 Cb 0.26 0.00 -0.03 0.00 -3.04 0.00 0.00 32.46 29.64 1kkx n ARG 34 CO 0.00 0.00 0.00 -1.59 -3.04 0.00 0.00 177.63 173.00 1kkx s LYS 35 N -1.80 2.54 0.53 2.89 -2.85 -1.26 -3.69 119.74 116.10 1kkx s LYS 35 Ca 0.00 0.64 0.00 0.00 -1.00 0.00 0.00 55.97 55.61 1kkx s LYS 35 Cb 0.00 -4.47 0.00 0.00 -2.06 0.00 0.00 37.83 31.30 1kkx s LYS 35 CO 0.00 -2.87 0.00 -0.89 0.10 0.00 0.00 175.35 171.69 1kkx n ILE 36 N 7.37 -4.50 -2.13 3.79 5.41 -1.26 -5.01 119.36 123.03 1kkx n ILE 36 Ca 0.24 2.07 -0.02 0.00 1.00 0.00 0.00 62.75 66.04 1kkx n ILE 36 Cb 0.52 -2.98 0.01 0.00 -0.71 0.00 0.00 39.64 36.48 1kkx n ILE 36 CO 0.00 0.00 0.00 -3.20 0.00 0.00 0.00 176.55 173.35 1kkx n ASN 37 N -1.40 -0.58 0.03 4.38 2.85 -1.26 -5.06 115.26 114.22 1kkx n ASN 37 Ca 0.00 -1.24 -0.04 0.00 -0.11 0.00 0.00 54.58 53.18 1kkx n ASN 37 Cb 0.14 0.23 -0.03 0.00 1.24 0.00 0.00 39.78 41.36 1kkx n ASN 37 CO 0.00 0.00 0.00 -0.07 -2.11 0.00 0.00 177.26 175.08 1kkx h LEU 38 N 0.22 -0.44 -1.28 1.20 3.38 -1.95 -1.92 115.31 114.53 1kkx h LEU 38 Ca -0.24 0.05 0.13 0.00 0.09 0.00 0.00 57.88 57.91 1kkx h LEU 38 Cb 1.03 0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.92 1kkx h LEU 38 CO -0.12 -0.15 0.79 -0.26 0.09 0.00 0.00 178.44 178.80 1kkx h PHE 39 N -0.20 0.00 0.00 1.13 -1.00 -1.96 0.37 116.94 115.28 1kkx h PHE 39 Ca -0.00 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.78 1kkx h PHE 39 Cb 0.20 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.76 1kkx h PHE 39 CO -0.36 0.00 0.00 0.66 -1.61 0.00 0.00 178.31 177.00 1kkx n TYR 40 N -3.15 0.00 -0.22 -0.55 4.02 -0.73 -1.17 117.16 115.36 1kkx n TYR 40 Ca 0.09 0.00 0.31 0.00 -0.01 0.00 0.00 57.90 58.30 1kkx n TYR 40 Cb 0.96 0.00 0.71 0.00 -0.02 0.00 0.00 39.34 40.98 1kkx n TYR 40 CO 0.00 0.00 0.00 1.37 -1.01 0.00 0.00 176.86 177.22 1kkx h LEU 41 N 0.00 0.00 0.02 7.72 -0.00 -1.35 0.94 115.31 122.64 1kkx h LEU 41 Ca 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 57.88 57.88 1kkx h LEU 41 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.66 1kkx h LEU 41 CO 0.00 0.00 -0.01 0.22 -0.00 0.00 0.00 178.44 178.65 1kkx h TYR 42 N 0.00 -0.02 -1.40 0.17 3.20 -0.36 -2.26 116.97 116.29 1kkx h TYR 42 Ca 0.47 -0.00 0.41 0.00 3.14 0.00 0.00 58.73 62.75 1kkx h TYR 42 Cb 2.12 0.01 -0.06 0.00 1.54 0.00 0.00 36.73 40.35 1kkx h TYR 42 CO 0.00 0.31 1.12 0.52 -1.64 0.00 0.00 178.16 178.47 1kkx h MET 43 N -0.36 0.00 0.13 1.82 2.86 0.25 1.43 114.93 121.06 1kkx h MET 43 Ca -0.00 0.00 -0.29 0.00 -2.06 0.00 0.00 59.70 57.35 1kkx h MET 43 Cb 0.34 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.01 1kkx h MET 43 CO 0.00 0.00 -1.37 -0.07 1.06 0.00 0.00 176.91 176.53 1kkx h LEU 44 N 0.00 0.43 -2.40 1.22 3.38 -1.28 -3.21 115.31 113.45 1kkx h LEU 44 Ca 0.67 -0.51 0.02 0.00 0.09 0.00 0.00 57.88 58.15 1kkx h LEU 44 Cb 2.90 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 43.50 1kkx h LEU 44 CO -0.01 1.41 0.08 1.62 0.09 0.00 0.00 178.44 181.63 1kkx h VAL 45 N 0.08 0.48 -1.48 1.22 3.04 0.24 -0.36 116.25 119.46 1kkx h VAL 45 Ca -0.18 0.00 0.45 0.00 -1.01 0.00 0.00 66.70 65.96 1kkx h VAL 45 Cb 2.00 0.94 -0.10 0.00 -2.01 0.00 0.00 31.29 32.12 1kkx h VAL 45 CO 0.19 0.00 1.02 -0.61 -1.01 0.00 0.00 177.57 177.16 1kkx h GLN 46 N 0.00 0.06 -0.87 4.17 5.75 -1.41 1.35 115.11 124.16 1kkx h GLN 46 Ca 0.03 -0.00 0.23 0.00 -0.15 0.00 0.00 58.65 58.75 1kkx h GLN 46 Cb 0.18 -0.01 -0.13 0.00 1.07 0.00 0.00 27.48 28.59 1kkx h GLN 46 CO -0.00 0.04 0.29 -0.22 -2.65 0.00 0.00 178.83 176.29 1kkx h LYS 47 N 0.06 0.26 0.11 1.69 1.63 -1.29 -0.92 116.57 118.13 1kkx h LYS 47 Ca 0.79 -0.02 -0.36 0.00 -0.85 0.00 0.00 60.65 60.22 1kkx h LYS 47 Cb 2.82 -0.06 -0.02 0.00 -0.60 0.00 0.00 32.23 34.37 1kkx h LYS 47 CO -0.21 0.17 -1.98 1.19 -3.45 0.00 0.00 179.45 175.18 1kkx n PHE 48 N -5.16 1.23 0.00 1.91 3.01 0.44 -4.96 117.46 113.92 1kkx n PHE 48 Ca 0.21 0.27 0.00 0.00 1.01 0.00 0.00 57.45 58.94 1kkx n PHE 48 Cb 0.66 -1.17 0.00 0.00 -0.01 0.00 0.00 39.48 38.97 1kkx n PHE 48 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1kkx n GLY 49 N 1.96 2.18 3.20 1.37 0.00 -0.01 -4.91 105.19 108.97 1kkx n GLY 49 Ca -0.31 -0.15 -0.38 0.00 0.00 0.00 0.00 46.02 45.18 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 -0.66 1.97 0.25 -0.02 0.00 -1.26 -4.91 107.32 102.68 1kkx s GLY 50 Ca 0.00 -2.32 -0.09 0.00 0.00 0.00 0.00 44.72 42.32 1kkx s GLY 50 CO 0.00 0.99 1.61 0.00 0.00 0.00 0.00 173.10 175.70 1kkx h ALA 51 N 8.25 0.67 0.00 3.20 0.00 -1.90 1.31 119.26 130.78 1kkx h ALA 51 Ca -0.19 0.28 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1kkx h ALA 51 Cb 1.07 0.53 0.00 0.00 0.00 0.00 0.00 17.79 19.39 1kkx h ALA 51 CO 0.73 -0.43 0.00 -3.47 0.00 0.00 0.00 179.25 176.09 1kkx n ASP 52 N -5.45 0.32 -0.04 0.00 -0.08 -1.26 -1.52 116.55 108.53 1kkx n ASP 52 Ca 0.13 0.58 -0.14 0.00 -1.51 0.00 0.00 54.79 53.86 1kkx n ASP 52 Cb 0.46 -0.65 -0.14 0.00 2.34 0.00 0.00 41.12 43.13 1kkx n ASP 52 CO 0.00 0.00 0.00 1.67 0.12 0.00 0.00 177.20 178.99 1kkx n GLN 53 N -1.86 0.68 0.03 -0.67 7.27 0.41 -3.99 117.38 119.25 1kkx n GLN 53 Ca 0.03 0.23 0.14 0.00 0.07 0.00 0.00 57.00 57.46 1kkx n GLN 53 Cb 0.19 -1.70 0.55 0.00 2.41 0.00 0.00 30.24 31.70 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 -3.15 0.18 0.41 1.69 3.14 0.12 -3.14 118.33 117.58 1kkx n VAL 54 Ca -0.27 -0.08 0.13 0.00 -2.96 0.00 0.00 64.34 61.17 1kkx n VAL 54 Cb 1.06 -0.53 0.49 0.00 -1.06 0.00 0.00 33.84 33.80 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 0.00 -0.62 1.55 1.35 -1.40 -3.11 112.91 110.67 1kkx h THR 55 Ca 0.00 -0.38 -0.45 0.00 -0.55 0.00 0.00 66.41 65.02 1kkx h THR 55 Cb 0.57 1.24 -0.38 0.00 -1.73 0.00 0.00 68.15 67.84 1kkx h THR 55 CO 0.00 0.00 -0.83 -2.11 -0.25 0.00 0.00 175.52 172.33 1kkx n ARG 56 N -2.46 3.13 -1.05 4.72 1.85 -1.19 -4.91 116.66 116.75 1kkx n ARG 56 Ca 0.03 -3.97 0.00 0.00 -1.00 0.00 0.00 57.85 52.91 1kkx n ARG 56 Cb 0.31 -2.10 0.00 0.00 -1.05 0.00 0.00 32.46 29.62 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 -0.72 0.00 -0.10 8.89 5.66 -1.17 -5.08 114.28 121.76 1kkx n THR 57 Ca 0.36 0.00 -0.13 0.00 -3.05 0.00 0.00 64.05 61.23 1kkx n THR 57 Cb 0.92 0.00 -0.15 0.00 -1.55 0.00 0.00 70.33 69.56 1kkx n THR 57 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1kkx n GLN 58 N 0.00 0.68 0.14 1.09 6.02 -1.26 -4.26 117.38 119.79 1kkx n GLN 58 Ca 0.00 0.08 0.19 0.00 -0.01 0.00 0.00 57.00 57.26 1kkx n GLN 58 Cb 0.00 -1.55 0.76 0.00 1.02 0.00 0.00 30.24 30.47 1kkx n GLN 58 CO 0.00 0.00 0.00 1.96 -1.01 0.00 0.00 177.06 178.01 1kkx h GLN 59 N 0.00 0.00 -0.78 -1.09 1.08 -1.98 0.72 115.11 113.07 1kkx h GLN 59 Ca -0.53 0.00 0.06 0.00 -1.45 0.00 0.00 58.65 56.73 1kkx h GLN 59 Cb 2.11 0.00 -0.06 0.00 -0.05 0.00 0.00 27.48 29.48 1kkx h GLN 59 CO 0.00 0.00 0.47 2.35 -0.95 0.00 0.00 178.83 180.70 1kkx h TRP 60 N 0.00 0.87 -1.02 2.96 -0.00 -1.74 0.11 115.95 117.12 1kkx h TRP 60 Ca 0.16 0.03 0.26 0.00 -0.00 0.00 0.00 58.89 59.33 1kkx h TRP 60 Cb 0.97 -0.28 -0.08 0.00 -0.00 0.00 0.00 29.16 29.78 1kkx h TRP 60 CO 0.00 0.44 0.67 1.03 -0.00 0.00 0.00 178.44 180.58 1kkx h SER 61 N 0.86 0.38 0.29 2.65 0.87 -1.12 0.49 113.55 117.98 1kkx h SER 61 Ca 0.34 0.06 -0.01 0.00 -1.23 0.00 0.00 61.79 60.96 1kkx h SER 61 Cb 0.16 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.12 1kkx h SER 61 CO -0.17 0.09 -0.20 0.24 -0.53 0.00 0.00 176.83 176.26 1kkx h MET 62 N 0.35 -0.46 0.00 2.24 2.86 -0.89 0.97 114.93 119.99 1kkx h MET 62 Ca 0.56 0.03 0.00 0.00 -2.06 0.00 0.00 59.70 58.23 1kkx h MET 62 Cb 1.52 0.11 0.00 0.00 0.06 0.00 0.00 31.60 33.29 1kkx h MET 62 CO -0.24 -0.31 0.00 0.28 1.06 0.00 0.00 176.91 177.70 1kkx n VAL 63 N -5.32 0.00 -0.32 -2.22 0.31 0.13 -1.34 118.33 109.57 1kkx n VAL 63 Ca -0.09 1.21 0.29 0.00 -0.01 0.00 0.00 64.34 65.73 1kkx n VAL 63 Cb 0.24 -2.20 0.54 0.00 -0.91 0.00 0.00 33.84 31.50 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 -1.17 0.94 0.16 3.52 0.00 0.11 0.84 120.51 124.91 1kkx n ALA 64 Ca 0.00 1.00 0.03 0.00 0.00 0.00 0.00 53.44 54.48 1kkx n ALA 64 Cb 0.00 -0.96 0.18 0.00 0.00 0.00 0.00 19.45 18.67 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 0.29 0.00 -0.00 0.10 -1.46 115.11 114.05 1kkx h GLN 65 Ca 0.80 0.00 -0.01 0.00 -0.00 0.00 0.00 58.65 59.43 1kkx h GLN 65 Cb 2.06 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 29.55 1kkx h GLN 65 CO -0.77 0.47 -0.14 -0.09 -0.00 0.00 0.00 178.83 178.30 1kkx h ARG 66 N 0.00 -0.38 -0.36 0.06 2.43 0.17 -2.88 114.38 113.42 1kkx h ARG 66 Ca -0.00 0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.19 1kkx h ARG 66 Cb 1.15 0.09 0.00 0.00 -0.42 0.00 0.00 29.97 30.79 1kkx h ARG 66 CO 0.06 -0.10 0.00 1.47 -1.51 0.00 0.00 179.97 179.89 1kkx n LEU 67 N -5.16 0.36 -3.50 3.80 -0.00 -1.12 -4.89 117.00 106.50 1kkx n LEU 67 Ca -0.10 -0.18 -0.21 0.00 -0.00 0.00 0.00 56.01 55.52 1kkx n LEU 67 Cb 0.24 -0.18 0.03 0.00 -0.00 0.00 0.00 43.42 43.51 1kkx n LEU 67 CO 0.32 0.09 0.01 0.00 -0.00 0.00 0.00 177.39 177.82 1kkx n GLN 68 N -0.32 -1.43 0.00 1.47 6.02 -1.09 -3.24 117.38 118.80 1kkx n GLN 68 Ca 0.00 0.80 0.00 0.00 -0.01 0.00 0.00 57.00 57.79 1kkx n GLN 68 Cb 0.09 -4.45 0.00 0.00 1.02 0.00 0.00 30.24 26.90 1kkx n GLN 68 CO 0.00 0.00 0.00 1.51 -1.01 0.00 0.00 177.06 177.56 1kkx n ILE 69 N -3.27 0.00 -2.81 5.09 0.13 -0.62 -3.79 119.36 114.09 1kkx n ILE 69 Ca -0.10 0.00 -0.20 0.00 -1.10 0.00 0.00 62.75 61.35 1kkx n ILE 69 Cb 0.59 -0.47 0.01 0.00 -0.84 0.00 0.00 39.64 38.93 1kkx n ILE 69 CO 0.00 0.00 0.00 -1.54 2.80 0.00 0.00 176.55 177.81 1kkx n SER 70 N -2.21 -5.12 -3.23 9.51 3.41 -0.79 -4.91 113.62 110.28 1kkx n SER 70 Ca 0.00 -0.14 -0.25 0.00 -0.26 0.00 0.00 58.87 58.22 1kkx n SER 70 Cb 0.20 -4.22 -0.06 0.00 -0.26 0.00 0.00 64.21 59.87 1kkx n SER 70 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 1kkx n ASP 71 N -2.20 2.78 -0.16 4.04 -0.08 -1.26 -4.96 116.55 114.70 1kkx n ASP 71 Ca -0.13 -3.28 0.13 0.00 -1.51 0.00 0.00 54.79 50.00 1kkx n ASP 71 Cb 0.62 -0.63 0.25 0.00 2.34 0.00 0.00 41.12 43.70 1kkx n ASP 71 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1kkx n TYR 72 N 0.64 0.50 -0.06 -0.67 4.11 -1.26 0.24 117.16 120.67 1kkx n TYR 72 Ca 0.28 0.59 -0.08 0.00 -0.00 0.00 0.00 57.90 58.69 1kkx n TYR 72 Cb 0.46 -0.99 -0.02 0.00 -0.00 0.00 0.00 39.34 38.80 1kkx n TYR 72 CO 0.00 0.00 0.00 1.96 -0.00 0.00 0.00 176.86 178.82 1kkx h GLN 73 N 0.00 0.17 -0.29 -3.48 1.08 -1.93 -0.85 115.11 109.82 1kkx h GLN 73 Ca 0.39 -0.01 -0.00 0.00 -1.45 0.00 0.00 58.65 57.58 1kkx h GLN 73 Cb 0.97 -0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 28.35 1kkx h GLN 73 CO -0.41 0.11 0.18 0.37 -0.95 0.00 0.00 178.83 178.13 1kkx h GLN 74 N 0.18 0.39 0.00 1.46 5.75 0.27 -2.41 115.11 120.74 1kkx h GLN 74 Ca 0.11 -0.03 0.00 0.00 -0.15 0.00 0.00 58.65 58.58 1kkx h GLN 74 Cb 0.09 -0.09 0.00 0.00 1.07 0.00 0.00 27.48 28.55 1kkx h GLN 74 CO -0.12 0.27 0.00 1.28 -2.65 0.00 0.00 178.83 177.61 1kkx n LEU 75 N -4.48 0.00 0.16 -2.39 7.99 -0.34 -0.06 117.00 117.87 1kkx n LEU 75 Ca 0.01 0.91 0.10 0.00 -0.01 0.00 0.00 56.01 57.02 1kkx n LEU 75 Cb 0.08 -0.41 0.56 0.00 -0.11 0.00 0.00 43.42 43.54 1kkx n LEU 75 CO 0.35 -0.41 0.82 1.21 -1.51 0.00 0.00 177.39 177.85 1kkx n GLU 76 N -2.13 0.13 0.19 3.23 2.13 -1.12 0.26 120.64 123.33 1kkx n GLU 76 Ca 0.00 0.63 0.03 0.00 0.66 0.00 0.00 57.16 58.48 1kkx n GLU 76 Cb 0.00 -1.94 0.37 0.00 0.27 0.00 0.00 31.44 30.14 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 0.14 4.31 0.87 -0.23 2.49 113.55 121.14 1kkx h SER 77 Ca 0.00 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.55 1kkx h SER 77 Cb 0.01 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.97 1kkx h SER 77 CO 0.00 0.38 -0.07 0.16 -0.53 0.00 0.00 176.83 176.77 1kkx h ILE 78 N 0.00 0.80 0.36 2.23 3.07 0.72 0.15 117.51 124.85 1kkx h ILE 78 Ca -0.00 -1.21 -0.02 0.00 1.55 0.00 0.00 64.86 65.17 1kkx h ILE 78 Cb 0.70 1.39 0.00 0.00 -0.27 0.00 0.00 36.82 38.64 1kkx h ILE 78 CO 0.05 0.22 -0.17 0.22 -1.05 0.00 0.00 178.15 177.42 1kkx h TYR 79 N -0.91 -0.45 0.04 0.16 5.03 -0.88 -2.92 116.97 117.05 1kkx h TYR 79 Ca -0.02 -0.01 -0.06 0.00 2.58 0.00 0.00 58.73 61.22 1kkx h TYR 79 Cb 0.51 0.15 0.01 0.00 1.55 0.00 0.00 36.73 38.95 1kkx h TYR 79 CO 0.09 -0.14 -0.26 0.35 -1.32 0.00 0.00 178.16 176.88 1kkx h PHE 80 N -1.01 0.18 0.00 -3.82 3.57 0.41 1.08 116.94 117.35 1kkx h PHE 80 Ca -0.05 -0.13 -0.12 0.00 3.53 0.00 0.00 57.97 61.20 1kkx h PHE 80 Cb 0.51 -0.01 -0.02 0.00 2.79 0.00 0.00 35.95 39.22 1kkx h PHE 80 CO 0.03 1.08 -0.57 0.00 -2.23 0.00 0.00 178.31 176.62 1kkx h ARG 81 N -0.76 0.00 0.03 1.11 -0.00 0.10 -3.00 114.38 111.84 1kkx h ARG 81 Ca -0.04 0.00 -0.37 0.00 -0.50 0.00 0.00 59.98 59.06 1kkx h ARG 81 Cb 1.18 0.00 -0.06 0.00 0.00 0.00 0.00 29.97 31.09 1kkx h ARG 81 CO 0.05 0.57 -2.31 -0.89 0.00 0.00 0.00 179.97 177.38 1kkx n ILE 82 N -3.31 1.54 -2.72 2.04 5.41 0.37 -4.66 119.36 118.03 1kkx n ILE 82 Ca 0.01 -0.65 -0.07 0.00 1.00 0.00 0.00 62.75 63.04 1kkx n ILE 82 Cb 0.73 -1.30 0.06 0.00 -0.71 0.00 0.00 39.64 38.42 1kkx n ILE 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1kkx n LEU 83 N -3.20 -2.41 0.00 1.39 -0.00 -1.09 -3.73 117.00 107.95 1kkx n LEU 83 Ca -0.39 -2.91 0.00 0.00 -0.00 0.00 0.00 56.01 52.71 1kkx n LEU 83 Cb 1.04 0.78 0.00 0.00 -0.00 0.00 0.00 43.42 45.24 1kkx n LEU 83 CO 0.34 1.89 0.37 -0.11 -0.00 0.00 0.00 177.39 179.88 1kkx n LEU 84 N 1.48 0.00 -0.25 1.47 -0.00 0.37 -3.25 117.00 116.82 1kkx n LEU 84 Ca 0.06 0.75 -0.10 0.00 -0.00 0.00 0.00 56.01 56.72 1kkx n LEU 84 Cb 0.66 -0.25 -0.08 0.00 -0.00 0.00 0.00 43.42 43.75 1kkx n LEU 84 CO -0.01 -0.25 0.49 1.55 -0.00 0.00 0.00 177.39 179.17 1kkx h PRO 85 N 0.00 -0.12 -1.83 1.96 0.13 -1.89 -1.44 132.00 128.81 1kkx h PRO 85 Ca 0.00 0.01 0.55 0.00 -0.87 0.00 0.00 66.00 65.69 1kkx h PRO 85 Cb 0.00 0.03 -0.09 0.00 0.13 0.00 0.00 31.00 31.06 1kkx h PRO 85 CO 0.00 -0.08 1.29 0.98 -0.23 0.00 0.00 178.00 179.96 1kkx n TYR 86 N -4.85 0.17 -0.00 1.56 4.19 -1.24 0.17 117.16 117.15 1kkx n TYR 86 Ca -0.00 0.17 -0.21 0.00 3.31 0.00 0.00 57.90 61.16 1kkx n TYR 86 Cb 0.24 -0.65 -0.14 0.00 0.49 0.00 0.00 39.34 39.28 1kkx n TYR 86 CO 0.00 0.00 0.00 0.39 0.91 0.00 0.00 176.86 178.16 1kkx n GLU 87 N -4.09 0.74 -0.13 2.98 1.02 -0.62 -4.01 120.64 116.53 1kkx n GLU 87 Ca 0.43 0.29 0.03 0.00 -0.02 0.00 0.00 57.16 57.89 1kkx n GLU 87 Cb 1.90 -1.71 0.10 0.00 -0.02 0.00 0.00 31.44 31.71 1kkx n GLU 87 CO 0.00 0.00 0.00 -2.13 1.18 0.00 0.00 177.13 176.18 1kkx n ARG 88 N -3.56 1.57 0.00 3.49 0.00 0.30 -3.86 116.66 114.60 1kkx n ARG 88 Ca -0.32 -0.80 -0.21 0.00 -0.00 0.00 0.00 57.85 56.51 1kkx n ARG 88 Cb 1.02 -1.23 -0.14 0.00 0.00 0.00 0.00 32.46 32.11 1kkx n ARG 88 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.63 179.21 1kkx n HIS 89 N 0.15 1.26 -0.02 -0.14 -0.00 0.45 -4.15 115.22 112.76 1kkx n HIS 89 Ca 0.07 0.28 -0.11 0.00 0.46 0.00 0.00 57.72 58.42 1kkx n HIS 89 Cb 0.22 -1.16 -0.14 0.00 -0.12 0.00 0.00 29.99 28.79 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 -3.53 0.65 -0.30 1.57 0.00 -1.25 -4.17 117.12 110.09 1kkx n MET 90 Ca -0.32 0.30 -0.04 0.00 0.00 0.00 0.00 57.70 57.64 1kkx n MET 90 Cb 1.03 -1.78 0.08 0.00 0.00 0.00 0.00 33.22 32.55 1kkx n MET 90 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 175.97 175.13 1kkx h ILE 91 N 0.01 1.20 0.00 3.17 3.07 -1.79 -0.53 117.51 122.64 1kkx h ILE 91 Ca -0.30 -0.38 0.00 0.00 1.55 0.00 0.00 64.86 65.73 1kkx h ILE 91 Cb 2.02 0.00 0.00 0.00 -0.27 0.00 0.00 36.82 38.57 1kkx h ILE 91 CO 0.08 0.20 0.12 -0.24 -1.05 0.00 0.00 178.15 177.26 1kkx n SER 92 N -4.52 0.30 -1.19 2.16 2.88 -1.26 -4.87 113.62 107.12 1kkx n SER 92 Ca 0.09 0.58 0.00 0.00 -1.33 0.00 0.00 58.87 58.21 1kkx n SER 92 Cb 0.03 -0.59 0.00 0.00 -0.75 0.00 0.00 64.21 62.90 1kkx n SER 92 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1kkx n GLN 93 N -1.90 0.00 -3.49 -1.46 1.13 -0.21 -5.10 117.38 106.36 1kkx n GLN 93 Ca -0.01 0.42 -0.19 0.00 -1.94 0.00 0.00 57.00 55.29 1kkx n GLN 93 Cb 0.13 -0.76 -0.13 0.00 0.11 0.00 0.00 30.24 29.59 1kkx n GLN 93 CO 0.00 0.00 0.00 -1.21 -1.44 0.00 0.00 177.06 174.41 1kkx s GLU 94 N -1.05 0.20 0.00 -1.09 2.02 -1.26 -4.85 118.70 112.67 1kkx s GLU 94 Ca 0.00 0.09 0.00 0.00 0.02 0.00 0.00 54.97 55.08 1kkx s GLU 94 Cb 0.00 -1.16 0.00 0.00 0.10 0.00 0.00 34.13 33.07 1kkx s GLU 94 CO 0.00 -0.73 0.00 0.41 0.02 0.00 0.00 175.26 174.96 1kkx n GLY 95 N 5.31 1.95 2.84 -1.39 0.00 -1.26 -4.89 105.19 107.76 1kkx n GLY 95 Ca -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.92 1kkx n GLY 95 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1kkx n ILE 96 N 0.00 -0.17 -0.19 -0.61 5.41 -1.26 -4.49 119.36 118.05 1kkx n ILE 96 Ca 0.00 -0.08 0.00 0.00 1.00 0.00 0.00 62.75 63.67 1kkx n ILE 96 Cb 0.00 -0.17 0.00 0.00 -0.71 0.00 0.00 39.64 38.76 1kkx n ILE 96 CO 0.00 0.00 0.00 2.29 0.00 0.00 0.00 176.55 178.84 1kkx n LYS 97 N -1.58 1.66 0.00 0.38 2.85 -1.26 -4.79 118.16 115.43 1kkx n LYS 97 Ca -0.05 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.21 1kkx n LYS 97 Cb 0.11 -0.14 0.00 0.00 -0.65 0.00 0.00 35.03 34.35 1kkx n LYS 97 CO 0.00 0.00 0.00 -0.85 -0.05 0.00 0.00 177.40 176.50 1kkx n GLU 98 N 0.00 0.00 0.07 -1.58 0.28 -1.26 -4.83 120.64 113.33 1kkx n GLU 98 Ca 0.00 0.00 -0.02 0.00 -0.16 0.00 0.00 57.16 56.98 1kkx n GLU 98 Cb 0.00 -0.53 -0.06 0.00 1.43 0.00 0.00 31.44 32.28 1kkx n GLU 98 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1kkx h THR 99 N 0.00 1.05 -3.11 3.84 1.03 -1.92 -3.46 112.91 110.34 1kkx h THR 99 Ca 0.00 -2.60 -0.54 0.00 -0.01 0.00 0.00 66.41 63.26 1kkx h THR 99 Cb 0.46 2.47 0.00 0.00 -1.07 0.00 0.00 68.15 70.02 1kkx h THR 99 CO 0.00 0.60 0.64 -1.10 -0.01 0.00 0.00 175.52 175.64 1kkx s GLN 100 N -2.83 4.39 -0.01 0.00 -1.52 -1.26 -4.53 119.66 113.89 1kkx s GLN 100 Ca 0.01 1.81 -0.02 0.00 -1.95 0.00 0.00 55.36 55.21 1kkx s GLN 100 Cb 0.09 -3.40 0.01 0.00 -0.22 0.00 0.00 33.01 29.48 1kkx s GLN 100 CO 0.79 -0.35 0.03 0.00 -0.25 0.00 0.00 175.29 175.51 1kkx n ALA 101 N 4.34 -2.18 0.00 6.09 0.00 -1.26 -4.77 120.51 122.72 1kkx n ALA 101 Ca 0.10 0.74 0.00 0.00 0.00 0.00 0.00 53.44 54.28 1kkx n ALA 101 Cb 0.46 -1.90 0.00 0.00 0.00 0.00 0.00 19.45 18.01 1kkx n ALA 101 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1kkx n LYS 102 N 1.85 0.00 -2.70 0.00 4.81 -1.26 -4.98 118.16 115.88 1kkx n LYS 102 Ca -0.06 0.00 -0.07 0.00 -0.87 0.00 0.00 58.31 57.31 1kkx n LYS 102 Cb 0.09 0.00 0.04 0.00 0.02 0.00 0.00 35.03 35.19 1kkx n LYS 102 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 1kkx n ARG 103 N -0.65 1.27 0.00 1.64 3.00 -1.26 -5.24 116.66 115.43 1kkx n ARG 103 Ca 0.00 -3.12 0.00 0.00 -0.00 0.00 0.00 57.85 54.73 1kkx n ARG 103 Cb 0.00 -1.16 0.00 0.00 0.00 0.00 0.00 32.46 31.30 1kkx n ARG 103 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.63 178.07