#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 0.98 -0.03 6.41 5.15 -1.26 -4.71 115.26 121.80 1kkx n ASN 4 Ca 0.00 -1.32 -0.04 0.00 -0.60 0.00 0.00 54.58 52.62 1kkx n ASN 4 Cb 0.00 0.00 -0.13 0.00 -0.53 0.00 0.00 39.78 39.12 1kkx n ASN 4 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 1kkx n LYS 5 N -0.16 0.65 -0.13 1.20 4.76 -1.26 -4.17 118.16 119.05 1kkx n LYS 5 Ca 0.00 0.13 0.18 0.00 -2.87 0.00 0.00 58.31 55.75 1kkx n LYS 5 Cb 0.21 -1.68 0.57 0.00 -1.84 0.00 0.00 35.03 32.29 1kkx n LYS 5 CO 0.00 0.00 0.00 -0.56 -1.37 0.00 0.00 177.40 175.47 1kkx h GLN 6 N 0.00 0.26 -0.32 1.97 3.07 -2.01 -0.72 115.11 117.37 1kkx h GLN 6 Ca -0.30 -0.02 -0.01 0.00 0.09 0.00 0.00 58.65 58.41 1kkx h GLN 6 Cb 1.85 -0.06 -0.01 0.00 0.08 0.00 0.00 27.48 29.34 1kkx h GLN 6 CO 0.04 0.17 0.14 1.88 0.09 0.00 0.00 178.83 181.16 1kkx h TYR 7 N 0.27 0.47 -0.69 0.06 -1.99 -1.91 -2.44 116.97 110.74 1kkx h TYR 7 Ca 0.36 -0.03 0.11 0.00 2.00 0.00 0.00 58.73 61.18 1kkx h TYR 7 Cb 1.01 -0.14 -0.04 0.00 2.00 0.00 0.00 36.73 39.56 1kkx h TYR 7 CO -0.00 0.43 0.46 0.93 -0.00 0.00 0.00 178.16 179.97 1kkx h GLU 8 N 0.37 0.46 0.09 4.88 3.07 -1.35 0.82 114.58 122.92 1kkx h GLU 8 Ca 0.11 -0.03 -0.00 0.00 -0.50 0.00 0.00 59.36 58.94 1kkx h GLU 8 Cb 0.14 -0.10 0.00 0.00 -0.84 0.00 0.00 28.75 27.95 1kkx h GLU 8 CO -0.01 0.31 -0.04 -0.07 -1.40 0.00 0.00 179.01 177.79 1kkx h LEU 9 N 0.48 -0.10 -1.07 1.33 3.38 -1.28 -0.98 115.31 117.07 1kkx h LEU 9 Ca 0.32 0.00 0.02 0.00 0.09 0.00 0.00 57.88 58.32 1kkx h LEU 9 Cb 0.62 0.03 -0.05 0.00 0.09 0.00 0.00 40.66 41.35 1kkx h LEU 9 CO -0.10 -0.07 0.63 2.19 0.09 0.00 0.00 178.44 181.18 1kkx h PHE 10 N -0.12 1.18 -0.22 1.13 -5.15 -1.36 -2.71 116.94 109.69 1kkx h PHE 10 Ca -0.01 0.03 0.05 0.00 -0.20 0.00 0.00 57.97 57.83 1kkx h PHE 10 Cb 0.09 -0.40 -0.07 0.00 0.22 0.00 0.00 35.95 35.79 1kkx h PHE 10 CO 0.19 0.71 -0.46 1.98 -2.00 0.00 0.00 178.31 178.74 1kkx h MET 11 N 1.24 -0.45 -0.92 6.09 4.05 0.68 0.61 114.93 126.24 1kkx h MET 11 Ca 0.37 0.03 0.23 0.00 -0.28 0.00 0.00 59.70 60.04 1kkx h MET 11 Cb -0.06 0.10 -0.12 0.00 -0.80 0.00 0.00 31.60 30.72 1kkx h MET 11 CO -0.10 -0.30 0.43 0.87 0.23 0.00 0.00 176.91 178.05 1kkx h LYS 12 N -0.47 0.42 0.24 0.39 1.79 -0.84 -0.06 116.57 118.04 1kkx h LYS 12 Ca 0.08 -0.03 -0.01 0.00 -2.18 0.00 0.00 60.65 58.52 1kkx h LYS 12 Cb 0.63 -0.09 0.00 0.00 -1.58 0.00 0.00 32.23 31.19 1kkx h LYS 12 CO -0.47 0.28 -0.11 0.77 -1.08 0.00 0.00 179.45 178.84 1kkx h SER 13 N 0.43 -0.27 0.16 0.86 0.02 -0.86 -0.89 113.55 113.01 1kkx h SER 13 Ca 0.58 -0.05 0.01 0.00 -0.84 0.00 0.00 61.79 61.49 1kkx h SER 13 Cb 1.10 0.07 -0.04 0.00 0.14 0.00 0.00 62.40 63.66 1kkx h SER 13 CO -0.52 -0.13 -0.46 0.25 -1.14 0.00 0.00 176.83 174.83 1kkx h LEU 14 N -0.39 -1.36 -0.13 5.07 7.12 0.57 -2.71 115.31 123.48 1kkx h LEU 14 Ca -0.03 0.14 0.05 0.00 0.13 0.00 0.00 57.88 58.17 1kkx h LEU 14 Cb 0.30 0.50 -0.06 0.00 -0.53 0.00 0.00 40.66 40.87 1kkx h LEU 14 CO 0.05 -0.53 -0.25 0.16 -0.13 0.00 0.00 178.44 177.74 1kkx h ILE 15 N -0.72 0.41 -1.26 4.05 3.07 -1.13 -0.38 117.51 121.55 1kkx h ILE 15 Ca 0.01 0.00 0.42 0.00 1.55 0.00 0.00 64.86 66.83 1kkx h ILE 15 Cb 0.73 0.41 -0.13 0.00 -0.27 0.00 0.00 36.82 37.55 1kkx h ILE 15 CO -0.24 0.00 0.80 -0.08 -1.05 0.00 0.00 178.15 177.58 1kkx h GLU 16 N -0.31 0.11 0.01 0.16 4.22 -0.93 0.33 114.58 118.17 1kkx h GLU 16 Ca 0.10 -0.01 -0.00 0.00 0.08 0.00 0.00 59.36 59.53 1kkx h GLU 16 Cb 0.46 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.69 1kkx h GLU 16 CO -0.31 0.07 -0.01 -0.91 -2.18 0.00 0.00 179.01 175.68 1kkx h ASN 17 N 0.12 -0.01 -0.88 1.04 -0.26 -0.80 -1.99 115.58 112.79 1kkx h ASN 17 Ca 0.80 -0.75 0.15 0.00 -0.56 0.00 0.00 56.30 55.93 1kkx h ASN 17 Cb 2.42 0.00 -0.09 0.00 -1.06 0.00 0.00 38.32 39.59 1kkx h ASN 17 CO -0.45 0.77 0.48 0.00 -1.06 0.00 0.00 177.43 177.17 1kkx h LYS 19 N 0.69 0.00 0.22 0.00 3.64 -0.79 1.49 116.57 121.81 1kkx h LYS 19 Ca 0.48 0.00 -0.31 0.00 -1.27 0.00 0.00 60.65 59.55 1kkx h LYS 19 Cb 0.65 0.00 0.03 0.00 -0.41 0.00 0.00 32.23 32.50 1kkx h LYS 19 CO -0.35 0.00 -1.39 1.57 -2.27 0.00 0.00 179.45 177.02 1kkx h LYS 20 N 0.00 0.46 -0.90 1.90 2.10 0.17 -3.27 116.57 117.03 1kkx h LYS 20 Ca 0.00 -0.79 -0.04 0.00 -2.00 0.00 0.00 60.65 57.82 1kkx h LYS 20 Cb 0.60 0.29 -0.02 0.00 -0.90 0.00 0.00 32.23 32.20 1kkx h LYS 20 CO 0.00 1.38 0.05 -2.13 -2.00 0.00 0.00 179.45 176.75 1kkx n ARG 21 N -3.80 2.04 -3.24 0.07 0.00 -0.02 -4.81 116.66 106.91 1kkx n ARG 21 Ca -0.18 -0.99 -0.16 0.00 -0.00 0.00 0.00 57.85 56.52 1kkx n ARG 21 Cb 1.04 -1.66 0.06 0.00 0.00 0.00 0.00 32.46 31.90 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 0.15 -4.48 -2.82 6.15 5.15 -1.22 -3.94 115.26 114.25 1kkx n ASN 22 Ca 0.11 -0.40 -0.01 0.00 -0.60 0.00 0.00 54.58 53.68 1kkx n ASN 22 Cb 0.63 -3.80 0.00 0.00 -0.53 0.00 0.00 39.78 36.08 1kkx n ASN 22 CO 0.00 0.00 0.00 0.80 1.40 0.00 0.00 177.26 179.46 1kkx n MET 23 N -3.66 -1.29 -0.05 1.20 0.00 0.51 -4.82 117.12 109.01 1kkx n MET 23 Ca -0.04 1.45 0.00 0.00 0.00 0.00 0.00 57.70 59.11 1kkx n MET 23 Cb 0.56 -5.18 0.00 0.00 0.00 0.00 0.00 33.22 28.60 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 -1.45 0.42 0.00 2.12 -0.04 -1.22 -2.88 135.00 131.95 1kkx n PRO 24 Ca 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.48 1kkx n PRO 24 Cb 0.48 -1.29 0.00 0.00 -0.04 0.00 0.00 33.50 32.65 1kkx n PRO 24 CO 0.00 0.00 0.00 1.47 -0.04 0.00 0.00 175.50 176.93 1kkx n LEU 25 N 1.01 0.00 -0.20 1.53 -0.00 -1.19 -4.18 117.00 113.98 1kkx n LEU 25 Ca 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 56.01 55.98 1kkx n LEU 25 Cb 0.21 0.08 -0.01 0.00 -0.00 0.00 0.00 43.42 43.70 1kkx n LEU 25 CO 0.00 -0.16 -0.02 0.00 -0.00 0.00 0.00 177.39 177.21 1kkx n GLN 26 N -1.81 -1.22 0.00 1.47 1.13 -1.14 -4.83 117.38 110.98 1kkx n GLN 26 Ca 0.00 0.45 0.00 0.00 -1.94 0.00 0.00 57.00 55.51 1kkx n GLN 26 Cb 0.00 -4.43 0.00 0.00 0.11 0.00 0.00 30.24 25.92 1kkx n GLN 26 CO 0.00 0.00 0.00 0.43 -1.44 0.00 0.00 177.06 176.05 1kkx n SER 27 N -0.55 0.00 -4.61 1.08 7.64 -1.26 -5.11 113.62 110.80 1kkx n SER 27 Ca -0.03 0.00 -0.43 0.00 1.01 0.00 0.00 58.87 59.42 1kkx n SER 27 Cb 0.34 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.52 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 -0.82 4.24 -0.78 0.44 -1.09 -1.26 -4.90 121.20 117.02 1kkx s ILE 28 Ca 0.00 1.31 -0.18 0.00 -2.23 0.00 0.00 60.65 59.55 1kkx s ILE 28 Cb 0.00 -4.52 -0.18 0.00 -1.58 0.00 0.00 42.46 36.18 1kkx s ILE 28 CO 0.00 -0.86 2.03 -2.65 -1.23 0.00 0.00 174.94 172.23 1kkx n PRO 29 N 7.64 0.21 -0.68 2.79 -0.02 -1.26 -4.74 135.00 138.94 1kkx n PRO 29 Ca 0.12 -0.79 -0.16 0.00 -2.02 0.00 0.00 63.50 60.65 1kkx n PRO 29 Cb 0.48 -2.78 -0.05 0.00 -0.02 0.00 0.00 33.50 31.14 1kkx n PRO 29 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 1kkx n GLU 30 N 7.21 1.73 -2.56 -0.52 1.02 -1.26 -4.81 120.64 121.45 1kkx n GLU 30 Ca 0.41 -1.12 -0.39 0.00 -0.02 0.00 0.00 57.16 56.04 1kkx n GLU 30 Cb 0.40 -2.19 -0.05 0.00 -0.02 0.00 0.00 31.44 29.58 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 2.78 3.70 0.00 -3.67 -0.00 -1.26 -4.15 121.20 118.59 1kkx s ILE 31 Ca 0.39 1.61 0.00 0.00 -0.00 0.00 0.00 60.65 62.65 1kkx s ILE 31 Cb 0.13 -3.98 0.00 0.00 -0.00 0.00 0.00 42.46 38.61 1kkx s ILE 31 CO -0.02 0.31 0.00 0.61 -0.00 0.00 0.00 174.94 175.84 1kkx n GLY 32 N 1.05 2.07 0.00 6.27 0.00 -1.26 -4.67 105.19 108.65 1kkx n GLY 32 Ca 0.00 -0.72 0.00 0.00 0.00 0.00 0.00 46.02 45.30 1kkx n GLY 32 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1kkx n ASN 33 N 1.67 0.00 -2.49 1.61 3.02 -1.26 -5.13 115.26 112.67 1kkx n ASN 33 Ca 0.00 0.00 -0.05 0.00 -0.03 0.00 0.00 54.58 54.50 1kkx n ASN 33 Cb 0.00 0.00 0.04 0.00 -0.61 0.00 0.00 39.78 39.21 1kkx n ASN 33 CO 0.00 0.00 0.00 -2.11 -2.62 0.00 0.00 177.26 172.53 1kkx n ARG 34 N 0.00 -0.77 -1.22 3.52 -4.01 -1.26 -4.96 116.66 107.96 1kkx n ARG 34 Ca 0.00 -0.32 -0.38 0.00 -1.04 0.00 0.00 57.85 56.11 1kkx n ARG 34 Cb 0.00 -0.25 0.02 0.00 -3.04 0.00 0.00 32.46 29.19 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 -1.76 0.06 -1.66 2.89 4.81 -1.26 -4.78 118.16 116.45 1kkx n LYS 35 Ca 0.03 0.03 -0.43 0.00 -0.87 0.00 0.00 58.31 57.06 1kkx n LYS 35 Cb 0.10 -1.11 -0.01 0.00 0.02 0.00 0.00 35.03 34.02 1kkx n LYS 35 CO 0.00 0.00 0.00 0.44 1.17 0.00 0.00 177.40 179.01 1kkx n ILE 36 N -1.76 1.90 -1.93 3.15 -6.64 -1.26 -4.90 119.36 107.91 1kkx n ILE 36 Ca 0.07 -0.47 -0.35 0.00 -1.77 0.00 0.00 62.75 60.22 1kkx n ILE 36 Cb 0.49 -1.39 0.04 0.00 -1.44 0.00 0.00 39.64 37.33 1kkx n ILE 36 CO 0.00 0.00 0.00 0.59 -1.77 0.00 0.00 176.55 175.37 1kkx n ASN 37 N 1.03 6.76 0.00 7.28 4.13 -1.26 -4.90 115.26 128.30 1kkx n ASN 37 Ca 0.07 -3.80 0.00 0.00 1.68 0.00 0.00 54.58 52.53 1kkx n ASN 37 Cb 0.34 -0.86 0.00 0.00 -1.54 0.00 0.00 39.78 37.72 1kkx n ASN 37 CO 0.00 0.00 0.00 0.18 0.28 0.00 0.00 177.26 177.72 1kkx n LEU 38 N -0.61 0.00 -0.21 3.41 7.99 -1.26 -0.75 117.00 125.56 1kkx n LEU 38 Ca 0.52 0.27 0.31 0.00 -0.01 0.00 0.00 56.01 57.09 1kkx n LEU 38 Cb 0.46 0.00 0.63 0.00 -0.11 0.00 0.00 43.42 44.41 1kkx n LEU 38 CO 0.52 0.00 1.28 -0.26 -1.51 0.00 0.00 177.39 177.42 1kkx h PHE 39 N 0.00 0.00 0.00 -1.77 -1.00 -1.96 -0.58 116.94 111.63 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 0.00 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.56 1kkx h PHE 39 CO 0.00 0.00 0.00 0.66 -1.61 0.00 0.00 178.31 177.36 1kkx n TYR 40 N -3.63 0.00 -0.08 -0.55 4.01 0.07 0.17 117.16 117.15 1kkx n TYR 40 Ca 0.22 0.00 0.26 0.00 -0.16 0.00 0.00 57.90 58.22 1kkx n TYR 40 Cb 1.29 0.00 0.70 0.00 -0.31 0.00 0.00 39.34 41.02 1kkx n TYR 40 CO 0.00 0.00 0.00 1.37 -0.46 0.00 0.00 176.86 177.77 1kkx h LEU 41 N 0.00 0.00 -0.09 7.72 -0.00 -1.24 0.96 115.31 122.67 1kkx h LEU 41 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 57.88 57.80 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 -0.25 0.22 -0.00 0.00 0.00 178.44 178.41 1kkx h TYR 42 N 0.00 0.43 -0.63 0.17 3.20 -1.08 -2.54 116.97 116.51 1kkx h TYR 42 Ca 0.35 -0.17 0.18 0.00 3.14 0.00 0.00 58.73 62.24 1kkx h TYR 42 Cb 1.72 -0.07 -0.03 0.00 1.54 0.00 0.00 36.73 39.89 1kkx h TYR 42 CO 0.00 0.86 0.85 0.52 -1.64 0.00 0.00 178.16 178.75 1kkx h MET 43 N -0.13 0.00 0.11 1.82 2.86 0.98 1.27 114.93 121.84 1kkx h MET 43 Ca -0.01 0.00 -0.31 0.00 -2.06 0.00 0.00 59.70 57.33 1kkx h MET 43 Cb 0.86 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.51 1kkx h MET 43 CO 0.05 0.00 -1.57 -0.07 1.06 0.00 0.00 176.91 176.39 1kkx h LEU 44 N 0.00 0.36 -2.32 1.22 3.38 -1.21 -3.27 115.31 113.47 1kkx h LEU 44 Ca 0.30 -0.53 0.02 0.00 0.09 0.00 0.00 57.88 57.76 1kkx h LEU 44 Cb 1.99 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 42.62 1kkx h LEU 44 CO -0.00 1.44 0.22 1.62 0.09 0.00 0.00 178.44 181.81 1kkx h VAL 45 N 0.06 0.16 -1.95 1.22 3.04 0.19 -1.80 116.25 117.17 1kkx h VAL 45 Ca -0.25 0.00 0.57 0.00 -1.01 0.00 0.00 66.70 66.00 1kkx h VAL 45 Cb 2.01 0.80 -0.08 0.00 -2.01 0.00 0.00 31.29 32.01 1kkx h VAL 45 CO 0.15 0.00 1.40 0.00 -1.01 0.00 0.00 177.57 178.11 1kkx n GLN 46 N -3.25 -0.00 -0.32 4.17 6.02 -1.05 0.22 117.38 123.16 1kkx n GLN 46 Ca -0.01 1.08 0.31 0.00 -0.01 0.00 0.00 57.00 58.37 1kkx n GLN 46 Cb 0.30 -2.48 0.55 0.00 1.02 0.00 0.00 30.24 29.62 1kkx n GLN 46 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 177.06 177.22 1kkx n LYS 47 N -3.93 -0.05 -0.03 -1.09 3.00 -0.68 -0.69 118.16 114.69 1kkx n LYS 47 Ca 0.44 1.19 -0.02 0.00 -0.00 0.00 0.00 58.31 59.92 1kkx n LYS 47 Cb 1.99 -2.19 -0.05 0.00 0.00 0.00 0.00 35.03 34.78 1kkx n LYS 47 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.40 177.74 1kkx n PHE 48 N -4.84 0.00 -0.96 5.64 7.35 0.13 -4.99 117.46 119.79 1kkx n PHE 48 Ca 0.34 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 57.03 1kkx n PHE 48 Cb 1.22 -0.30 0.00 0.00 0.35 0.00 0.00 39.48 40.75 1kkx n PHE 48 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1kkx n GLY 49 N 2.54 0.30 3.27 7.13 0.00 0.13 -4.79 105.19 113.77 1kkx n GLY 49 Ca -0.09 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.88 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 -2.00 -0.59 0.65 -0.02 0.00 -1.26 -4.39 107.32 99.71 1kkx s GLY 50 Ca 0.00 1.66 0.29 0.00 0.00 0.00 0.00 44.72 46.67 1kkx s GLY 50 CO 0.00 2.81 1.90 0.00 0.00 0.00 0.00 173.10 177.81 1kkx h ALA 51 N 8.10 1.56 -0.60 3.20 0.00 -1.92 -2.47 119.26 127.13 1kkx h ALA 51 Ca -0.18 -0.00 0.11 0.00 0.00 0.00 0.00 54.91 54.83 1kkx h ALA 51 Cb 1.13 0.01 -0.12 0.00 0.00 0.00 0.00 17.79 18.81 1kkx h ALA 51 CO 0.17 -0.44 -0.30 -0.44 0.00 0.00 0.00 179.25 178.25 1kkx h ASP 52 N 0.00 -1.04 0.00 0.00 5.19 -1.97 -1.30 116.42 117.30 1kkx h ASP 52 Ca 0.05 0.22 -0.30 0.00 -0.62 0.00 0.00 57.03 56.39 1kkx h ASP 52 Cb 0.81 0.54 -0.04 0.00 0.18 0.00 0.00 39.33 40.82 1kkx h ASP 52 CO -0.00 -0.29 -1.72 1.67 -3.12 0.00 0.00 179.24 175.78 1kkx n GLN 53 N -5.44 0.56 0.06 3.56 7.27 -0.95 -3.86 117.38 118.58 1kkx n GLN 53 Ca 0.05 0.42 0.20 0.00 0.07 0.00 0.00 57.00 57.75 1kkx n GLN 53 Cb 0.35 -1.62 0.61 0.00 2.41 0.00 0.00 30.24 32.00 1kkx n GLN 53 CO 0.00 0.00 0.00 -0.24 0.07 0.00 0.00 177.06 176.89 1kkx h VAL 54 N -1.00 0.18 0.04 1.69 3.04 -1.54 1.06 116.25 119.72 1kkx h VAL 54 Ca -0.45 0.00 -0.28 0.00 -1.01 0.00 0.00 66.70 64.96 1kkx h VAL 54 Cb 1.36 0.42 -0.03 0.00 -2.01 0.00 0.00 31.29 31.03 1kkx h VAL 54 CO -0.27 0.00 -1.50 0.35 -1.01 0.00 0.00 177.57 175.14 1kkx n THR 55 N -3.35 1.61 1.70 3.17 -2.24 -0.49 -1.63 114.28 113.04 1kkx n THR 55 Ca 0.10 -0.23 0.07 0.00 -2.27 0.00 0.00 64.05 61.73 1kkx n THR 55 Cb 0.87 -1.95 0.35 0.00 -2.10 0.00 0.00 70.33 67.50 1kkx n THR 55 CO 0.00 0.00 0.00 -2.11 -0.57 0.00 0.00 175.07 172.39 1kkx n ARG 56 N -4.14 1.26 -0.41 -0.78 -4.01 -0.15 -4.81 116.66 103.62 1kkx n ARG 56 Ca -0.32 -0.39 0.00 0.00 -1.04 0.00 0.00 57.85 56.09 1kkx n ARG 56 Cb 0.80 -1.25 0.00 0.00 -3.04 0.00 0.00 32.46 28.97 1kkx n ARG 56 CO 0.00 0.00 0.00 -2.37 -3.04 0.00 0.00 177.63 172.22 1kkx n THR 57 N -0.32 0.00 0.05 8.89 5.66 0.35 -5.03 114.28 123.87 1kkx n THR 57 Ca 0.11 0.00 -0.01 0.00 -3.05 0.00 0.00 64.05 61.10 1kkx n THR 57 Cb 0.14 -0.12 -0.07 0.00 -1.55 0.00 0.00 70.33 68.72 1kkx n THR 57 CO 0.00 0.00 0.00 0.06 -3.05 0.00 0.00 175.07 172.08 1kkx h GLN 58 N 0.00 0.00 -0.81 1.09 -0.00 -1.83 -3.35 115.11 110.21 1kkx h GLN 58 Ca 0.00 0.00 0.24 0.00 -0.00 0.00 0.00 58.65 58.89 1kkx h GLN 58 Cb 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 27.48 27.45 1kkx h GLN 58 CO 0.00 0.40 0.80 1.96 -0.00 0.00 0.00 178.83 181.98 1kkx h GLN 59 N 0.00 0.00 -0.08 0.06 4.20 -1.89 1.23 115.11 118.63 1kkx h GLN 59 Ca -0.14 0.00 -0.07 0.00 0.06 0.00 0.00 58.65 58.50 1kkx h GLN 59 Cb 1.62 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 29.38 1kkx h GLN 59 CO 0.06 0.00 -0.26 -1.49 -0.67 0.00 0.00 178.83 176.47 1kkx h TRP 60 N 0.00 0.15 -0.18 2.96 -0.00 -1.44 -0.66 115.95 116.78 1kkx h TRP 60 Ca 0.39 -0.02 0.05 0.00 -0.00 0.00 0.00 58.89 59.30 1kkx h TRP 60 Cb 1.98 -0.04 -0.01 0.00 -0.00 0.00 0.00 29.16 31.09 1kkx h TRP 60 CO 0.00 0.39 0.22 1.03 -0.00 0.00 0.00 178.44 180.08 1kkx h SER 61 N 0.13 0.00 0.03 -3.49 0.87 0.13 0.68 113.55 111.90 1kkx h SER 61 Ca 0.02 0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.58 1kkx h SER 61 Cb 0.53 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.49 1kkx h SER 61 CO 0.04 0.00 -0.02 0.24 -0.53 0.00 0.00 176.83 176.56 1kkx h MET 62 N 0.00 -0.04 0.32 2.24 2.86 -1.20 -2.25 114.93 116.85 1kkx h MET 62 Ca 0.08 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.71 1kkx h MET 62 Cb 0.53 0.01 -0.00 0.00 0.06 0.00 0.00 31.60 32.20 1kkx h MET 62 CO -0.00 0.35 -0.18 0.28 1.06 0.00 0.00 176.91 178.42 1kkx h VAL 63 N -0.99 0.00 -1.17 -2.22 2.07 -1.19 0.51 116.25 113.26 1kkx h VAL 63 Ca -0.00 0.00 0.40 0.00 0.82 0.00 0.00 66.70 67.91 1kkx h VAL 63 Cb 0.42 0.00 -0.14 0.00 -1.52 0.00 0.00 31.29 30.04 1kkx h VAL 63 CO 0.01 0.00 0.71 0.00 0.02 0.00 0.00 177.57 178.31 1kkx h ALA 64 N -1.66 2.41 0.03 1.67 0.00 0.16 0.24 119.26 122.11 1kkx h ALA 64 Ca -0.04 0.16 -0.27 0.00 0.00 0.00 0.00 54.91 54.76 1kkx h ALA 64 Cb 0.37 0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.34 1kkx h ALA 64 CO 0.05 -1.06 -1.41 -0.56 0.00 0.00 0.00 179.25 176.26 1kkx h GLN 65 N 0.14 0.06 -0.21 0.00 3.07 -1.10 0.77 115.11 117.84 1kkx h GLN 65 Ca 0.80 -0.10 0.06 0.00 0.09 0.00 0.00 58.65 59.49 1kkx h GLN 65 Cb 2.25 0.04 -0.06 0.00 0.08 0.00 0.00 27.48 29.79 1kkx h GLN 65 CO -0.53 0.83 -0.22 -0.09 0.09 0.00 0.00 178.83 178.91 1kkx h ARG 66 N 0.02 -0.23 -0.08 0.06 1.12 0.35 -0.03 114.38 115.59 1kkx h ARG 66 Ca -0.18 0.02 0.00 0.00 -1.11 0.00 0.00 59.98 58.71 1kkx h ARG 66 Cb 1.92 0.05 0.00 0.00 -0.01 0.00 0.00 29.97 31.94 1kkx h ARG 66 CO 0.12 -0.15 0.00 1.47 -3.11 0.00 0.00 179.97 178.29 1kkx n LEU 67 N -5.36 0.86 -2.79 3.80 -0.00 -1.11 -4.91 117.00 107.49 1kkx n LEU 67 Ca -0.01 -0.35 -0.15 0.00 -0.00 0.00 0.00 56.01 55.50 1kkx n LEU 67 Cb 0.27 -0.05 0.06 0.00 -0.00 0.00 0.00 43.42 43.71 1kkx n LEU 67 CO 0.17 0.17 0.13 0.00 -0.00 0.00 0.00 177.39 177.86 1kkx n GLN 68 N -0.23 -5.35 -0.08 1.47 6.02 -0.03 -4.58 117.38 114.61 1kkx n GLN 68 Ca 0.16 0.62 -0.10 0.00 -0.01 0.00 0.00 57.00 57.66 1kkx n GLN 68 Cb 0.21 -4.99 -0.07 0.00 1.02 0.00 0.00 30.24 26.40 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 -3.79 0.88 -1.28 5.09 0.13 0.12 -4.92 119.36 115.58 1kkx n ILE 69 Ca -0.11 -0.35 -0.11 0.00 -1.10 0.00 0.00 62.75 61.07 1kkx n ILE 69 Cb 0.59 -1.02 -0.05 0.00 -0.84 0.00 0.00 39.64 38.32 1kkx n ILE 69 CO 0.00 0.00 0.00 -0.24 2.80 0.00 0.00 176.55 179.11 1kkx n SER 70 N -2.92 -4.94 -3.94 9.51 2.88 0.23 -4.88 113.62 109.55 1kkx n SER 70 Ca -0.27 0.28 -0.39 0.00 -1.33 0.00 0.00 58.87 57.17 1kkx n SER 70 Cb 0.80 -3.85 -0.02 0.00 -0.75 0.00 0.00 64.21 60.38 1kkx n SER 70 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1kkx n ASP 71 N -0.85 5.42 -0.35 -3.46 2.03 -1.26 -4.88 116.55 113.20 1kkx n ASP 71 Ca -0.11 -3.33 0.36 0.00 0.52 0.00 0.00 54.79 52.23 1kkx n ASP 71 Cb 0.54 -1.13 0.64 0.00 -0.72 0.00 0.00 41.12 40.45 1kkx n ASP 71 CO 0.00 0.00 0.00 0.10 -1.92 0.00 0.00 177.20 175.38 1kkx h TYR 72 N 5.42 0.00 -0.07 -0.67 -0.00 -1.90 2.01 116.97 121.77 1kkx h TYR 72 Ca 0.19 0.00 -0.20 0.00 0.00 0.00 0.00 58.73 58.72 1kkx h TYR 72 Cb 0.69 0.00 -0.00 0.00 0.00 0.00 0.00 36.73 37.42 1kkx h TYR 72 CO 0.87 0.00 -0.79 -0.56 -0.00 0.00 0.00 178.16 177.68 1kkx h GLN 73 N 0.00 0.46 -0.06 0.10 -0.00 -1.91 -2.70 115.11 110.99 1kkx h GLN 73 Ca 0.61 -0.40 -0.12 0.00 -0.00 0.00 0.00 58.65 58.74 1kkx h GLN 73 Cb 2.92 0.09 -0.01 0.00 -0.00 0.00 0.00 27.48 30.48 1kkx h GLN 73 CO -0.01 1.05 -0.48 0.37 -0.00 0.00 0.00 178.83 179.75 1kkx h GLN 74 N 0.30 0.16 0.14 0.06 5.75 0.27 -2.89 115.11 118.90 1kkx h GLN 74 Ca -0.05 -0.09 0.00 0.00 -0.15 0.00 0.00 58.65 58.37 1kkx h GLN 74 Cb 1.39 0.00 -0.02 0.00 1.07 0.00 0.00 27.48 29.93 1kkx h GLN 74 CO 0.14 0.61 -0.26 -0.07 -2.65 0.00 0.00 178.83 176.60 1kkx h LEU 75 N 0.13 -0.77 -2.52 -2.39 -0.00 -0.78 0.63 115.31 109.61 1kkx h LEU 75 Ca 0.01 0.07 0.00 0.00 -0.00 0.00 0.00 57.88 57.96 1kkx h LEU 75 Cb 0.91 0.27 0.00 0.00 -0.00 0.00 0.00 40.66 41.84 1kkx h LEU 75 CO 0.07 -0.31 0.12 -0.08 -0.00 0.00 0.00 178.44 178.25 1kkx h GLU 76 N -0.44 0.00 -0.10 1.13 4.81 -1.53 1.87 114.58 120.32 1kkx h GLU 76 Ca -0.02 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.20 1kkx h GLU 76 Cb 0.41 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.78 1kkx h GLU 76 CO -0.10 0.00 -0.02 1.03 -0.73 0.00 0.00 179.01 179.19 1kkx h SER 77 N 0.00 0.13 0.04 1.04 0.87 0.40 1.80 113.55 117.82 1kkx h SER 77 Ca 0.00 -0.01 -0.00 0.00 -1.23 0.00 0.00 61.79 60.55 1kkx h SER 77 Cb 0.25 -0.03 0.00 0.00 -0.44 0.00 0.00 62.40 62.18 1kkx h SER 77 CO 0.00 0.18 -0.02 0.40 -0.53 0.00 0.00 176.83 176.86 1kkx h ILE 78 N 0.14 0.00 0.12 2.23 1.08 0.47 0.19 117.51 121.75 1kkx h ILE 78 Ca 0.03 -0.03 0.02 0.00 -0.39 0.00 0.00 64.86 64.49 1kkx h ILE 78 Cb 0.14 0.00 -0.04 0.00 -3.07 0.00 0.00 36.82 33.85 1kkx h ILE 78 CO 0.00 0.00 -0.33 0.22 -0.69 0.00 0.00 178.15 177.35 1kkx h TYR 79 N -0.09 -0.92 0.00 1.37 5.03 -1.22 -2.63 116.97 118.51 1kkx h TYR 79 Ca -0.01 0.02 -0.12 0.00 2.58 0.00 0.00 58.73 61.20 1kkx h TYR 79 Cb 0.04 0.39 -0.02 0.00 1.55 0.00 0.00 36.73 38.69 1kkx h TYR 79 CO 0.12 -0.44 -0.77 0.35 -1.32 0.00 0.00 178.16 176.10 1kkx h PHE 80 N -0.56 0.00 0.00 -3.82 3.04 0.26 1.70 116.94 117.55 1kkx h PHE 80 Ca 0.03 0.00 0.00 0.00 3.98 0.00 0.00 57.97 61.98 1kkx h PHE 80 Cb 0.59 0.00 0.00 0.00 2.56 0.00 0.00 35.95 39.10 1kkx h PHE 80 CO -0.30 0.96 0.00 0.54 -2.02 0.00 0.00 178.31 177.49 1kkx n ARG 81 N -4.53 0.39 0.00 1.11 3.00 0.51 -3.11 116.66 114.03 1kkx n ARG 81 Ca -0.20 0.07 0.00 0.00 -0.01 0.00 0.00 57.85 57.71 1kkx n ARG 81 Cb 0.50 -1.50 0.00 0.00 0.00 0.00 0.00 32.46 31.46 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 -1.18 0.00 -2.82 0.55 5.41 -0.23 -3.14 119.36 117.95 1kkx n ILE 82 Ca 0.11 0.00 -0.11 0.00 1.00 0.00 0.00 62.75 63.75 1kkx n ILE 82 Cb 0.12 -0.85 0.07 0.00 -0.71 0.00 0.00 39.64 38.26 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 -2.59 -1.46 0.00 1.39 -0.00 -1.07 -3.86 117.00 109.41 1kkx n LEU 83 Ca 0.00 -3.94 0.00 0.00 -0.00 0.00 0.00 56.01 52.07 1kkx n LEU 83 Cb 0.39 0.75 0.00 0.00 -0.00 0.00 0.00 43.42 44.55 1kkx n LEU 83 CO 0.00 2.07 0.38 -0.11 -0.00 0.00 0.00 177.39 179.74 1kkx n LEU 84 N 0.19 0.00 -0.34 1.47 7.94 0.58 -2.48 117.00 124.36 1kkx n LEU 84 Ca 0.09 0.77 -0.09 0.00 -1.11 0.00 0.00 56.01 55.67 1kkx n LEU 84 Cb 0.72 -0.27 -0.08 0.00 0.53 0.00 0.00 43.42 44.32 1kkx n LEU 84 CO 0.07 -0.27 0.47 -0.81 -1.11 0.00 0.00 177.39 175.74 1kkx n PRO 85 N -1.78 -0.35 -0.40 1.96 -0.04 -1.26 -2.24 135.00 130.89 1kkx n PRO 85 Ca 0.00 1.38 -0.07 0.00 -0.04 0.00 0.00 63.50 64.78 1kkx n PRO 85 Cb 0.00 -2.04 -0.04 0.00 -0.04 0.00 0.00 33.50 31.38 1kkx n PRO 85 CO 0.00 0.00 0.00 0.98 -0.04 0.00 0.00 175.50 176.44 1kkx n TYR 86 N -4.82 -0.23 0.05 0.54 9.36 -1.18 0.18 117.16 121.05 1kkx n TYR 86 Ca 0.02 1.23 -0.12 0.00 3.32 0.00 0.00 57.90 62.35 1kkx n TYR 86 Cb 0.21 -0.71 -0.07 0.00 -0.63 0.00 0.00 39.34 38.15 1kkx n TYR 86 CO 0.00 0.00 0.00 0.93 0.22 0.00 0.00 176.86 178.01 1kkx h GLU 87 N 0.00 -0.05 -0.05 2.98 5.08 -1.13 -1.99 114.58 119.43 1kkx h GLU 87 Ca 0.24 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.60 1kkx h GLU 87 Cb 0.49 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.75 1kkx h GLU 87 CO -0.96 -0.03 0.00 -2.13 -1.00 0.00 0.00 179.01 174.89 1kkx n ARG 88 N -5.13 1.14 -0.01 2.33 0.63 -0.24 -4.21 116.66 111.16 1kkx n ARG 88 Ca -0.07 -0.21 -0.01 0.00 -0.92 0.00 0.00 57.85 56.65 1kkx n ARG 88 Cb 0.06 -1.17 -0.00 0.00 0.45 0.00 0.00 32.46 31.80 1kkx n ARG 88 CO 0.00 0.00 0.00 0.72 -2.51 0.00 0.00 177.63 175.84 1kkx n HIS 89 N -0.45 0.18 -1.20 -0.14 8.25 0.49 -4.55 115.22 117.79 1kkx n HIS 89 Ca 0.08 0.08 -0.19 0.00 -0.26 0.00 0.00 57.72 57.43 1kkx n HIS 89 Cb 0.08 -0.34 -0.12 0.00 1.12 0.00 0.00 29.99 30.73 1kkx n HIS 89 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1kkx n MET 90 N -2.73 2.29 -0.01 -0.41 0.00 -1.19 -4.32 117.12 110.75 1kkx n MET 90 Ca -0.01 -1.57 -0.01 0.00 0.00 0.00 0.00 57.70 56.10 1kkx n MET 90 Cb 0.05 -2.10 -0.00 0.00 0.00 0.00 0.00 33.22 31.17 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 2.00 0.37 -0.43 3.17 5.41 -1.26 -4.98 119.36 123.64 1kkx n ILE 91 Ca 0.47 0.29 0.00 0.00 1.00 0.00 0.00 62.75 64.51 1kkx n ILE 91 Cb 0.75 -1.50 0.00 0.00 -0.71 0.00 0.00 39.64 38.18 1kkx n ILE 91 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 176.55 176.31 1kkx n SER 92 N -2.92 0.00 -0.11 4.38 2.88 -1.26 -4.80 113.62 111.80 1kkx n SER 92 Ca -0.02 0.00 -0.21 0.00 -1.33 0.00 0.00 58.87 57.31 1kkx n SER 92 Cb 0.08 -0.61 -0.10 0.00 -0.75 0.00 0.00 64.21 62.83 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 -2.00 0.56 -3.46 -1.46 6.02 -1.26 -4.97 117.38 110.81 1kkx n GLN 93 Ca 0.00 0.52 -0.24 0.00 -0.01 0.00 0.00 57.00 57.27 1kkx n GLN 93 Cb 0.00 -1.70 -0.01 0.00 1.02 0.00 0.00 30.24 29.55 1kkx n GLN 93 CO 0.00 0.00 0.00 -1.83 -1.01 0.00 0.00 177.06 174.22 1kkx s GLU 94 N -2.38 3.48 0.00 -1.09 4.04 -1.26 -4.80 118.70 116.69 1kkx s GLU 94 Ca -0.29 -0.39 0.00 0.00 0.04 0.00 0.00 54.97 54.33 1kkx s GLU 94 Cb 0.07 -2.69 0.00 0.00 0.02 0.00 0.00 34.13 31.52 1kkx s GLU 94 CO 0.54 0.19 0.00 0.41 -1.84 0.00 0.00 175.26 174.56 1kkx n GLY 95 N -1.72 0.31 1.52 -3.83 0.00 -1.26 -4.87 105.19 95.35 1kkx n GLY 95 Ca -0.05 -0.45 0.02 0.00 0.00 0.00 0.00 46.02 45.53 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 -0.59 2.01 -1.89 -0.61 5.41 -1.26 -3.22 119.36 119.20 1kkx n ILE 96 Ca 0.00 -1.02 0.00 0.00 1.00 0.00 0.00 62.75 62.73 1kkx n ILE 96 Cb 0.28 -0.39 0.00 0.00 -0.71 0.00 0.00 39.64 38.82 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 0.28 0.00 0.00 0.38 4.76 -1.26 -4.82 118.16 117.50 1kkx n LYS 97 Ca 0.22 -0.24 0.00 0.00 -2.87 0.00 0.00 58.31 55.42 1kkx n LYS 97 Cb 0.97 -0.15 0.00 0.00 -1.84 0.00 0.00 35.03 34.01 1kkx n LYS 97 CO 0.00 0.00 0.00 -0.85 -1.37 0.00 0.00 177.40 175.18 1kkx n GLU 98 N 0.00 0.00 -0.01 1.97 0.28 -1.25 -4.90 120.64 116.73 1kkx n GLU 98 Ca 0.00 0.00 -0.15 0.00 -0.16 0.00 0.00 57.16 56.85 1kkx n GLU 98 Cb 0.54 -0.30 -0.14 0.00 1.43 0.00 0.00 31.44 32.96 1kkx n GLU 98 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 177.13 177.22 1kkx n THR 99 N -1.93 1.70 -1.49 3.84 -2.24 -1.20 -4.42 114.28 108.55 1kkx n THR 99 Ca 0.00 -0.72 -0.40 0.00 -2.27 0.00 0.00 64.05 60.66 1kkx n THR 99 Cb 0.01 -1.40 -0.02 0.00 -2.10 0.00 0.00 70.33 66.82 1kkx n THR 99 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1kkx n GLN 100 N -3.27 3.66 -3.94 -0.78 6.02 -1.23 -4.87 117.38 112.97 1kkx n GLN 100 Ca -0.25 -2.45 -0.22 0.00 -0.01 0.00 0.00 57.00 54.07 1kkx n GLN 100 Cb 1.05 -2.87 -0.05 0.00 1.02 0.00 0.00 30.24 29.39 1kkx n GLN 100 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1kkx n ALA 101 N 3.81 0.37 -2.30 -1.58 0.00 -1.26 -4.82 120.51 114.73 1kkx n ALA 101 Ca 0.71 -1.66 -0.34 0.00 0.00 0.00 0.00 53.44 52.15 1kkx n ALA 101 Cb 0.26 0.99 -0.04 0.00 0.00 0.00 0.00 19.45 20.66 1kkx n ALA 101 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1kkx s LYS 102 N -3.30 3.10 -0.46 0.00 -0.14 -1.26 -4.70 119.74 112.98 1kkx s LYS 102 Ca 0.06 -0.95 0.03 0.00 -1.36 0.00 0.00 55.97 53.76 1kkx s LYS 102 Cb 0.00 -5.26 0.21 0.00 -1.68 0.00 0.00 37.83 31.11 1kkx s LYS 102 CO 0.04 -2.91 0.88 -2.13 -0.76 0.00 0.00 175.35 170.47 1kkx n ARG 103 N 8.71 0.48 0.00 1.68 0.63 -1.26 -5.25 116.66 121.66 1kkx n ARG 103 Ca 0.40 -1.63 0.00 0.00 -0.92 0.00 0.00 57.85 55.70 1kkx n ARG 103 Cb 0.48 -1.08 0.00 0.00 0.45 0.00 0.00 32.46 32.31 1kkx n ARG 103 CO 0.00 0.00 0.00 0.44 -2.51 0.00 0.00 177.63 175.56