#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 0.71 0.02 1.20 5.15 -1.26 -4.53 115.26 116.55 1kkx n ASN 4 Ca 0.00 -0.82 -0.21 0.00 -0.60 0.00 0.00 54.58 52.95 1kkx n ASN 4 Cb 0.00 1.02 -0.14 0.00 -0.53 0.00 0.00 39.78 40.13 1kkx n ASN 4 CO 0.00 0.00 0.00 0.11 1.40 0.00 0.00 177.26 178.77 1kkx h LYS 5 N 0.00 0.25 -0.48 1.20 1.79 -2.06 -3.23 116.57 114.04 1kkx h LYS 5 Ca 0.00 -0.43 0.10 0.00 -2.18 0.00 0.00 60.65 58.14 1kkx h LYS 5 Cb 0.35 0.16 -0.09 0.00 -1.58 0.00 0.00 32.23 31.07 1kkx h LYS 5 CO 0.00 1.21 -0.13 1.96 -1.08 0.00 0.00 179.45 181.41 1kkx h GLN 6 N -0.34 -0.01 -0.52 3.15 7.50 -2.01 0.11 115.11 122.98 1kkx h GLN 6 Ca -0.26 0.00 -0.05 0.00 0.50 0.00 0.00 58.65 58.84 1kkx h GLN 6 Cb 1.72 0.00 -0.02 0.00 0.05 0.00 0.00 27.48 29.22 1kkx h GLN 6 CO 0.08 -0.01 0.14 1.88 -1.50 0.00 0.00 178.83 179.42 1kkx h TYR 7 N -0.01 0.81 -0.55 2.96 0.05 -1.80 -2.35 116.97 116.08 1kkx h TYR 7 Ca 0.23 -0.07 0.00 0.00 0.05 0.00 0.00 58.73 58.95 1kkx h TYR 7 Cb 0.36 -0.24 -0.03 0.00 1.01 0.00 0.00 36.73 37.83 1kkx h TYR 7 CO -0.42 0.67 0.35 0.93 -1.05 0.00 0.00 178.16 178.65 1kkx h GLU 8 N 0.77 0.73 0.71 4.88 5.08 -1.03 0.90 114.58 126.63 1kkx h GLU 8 Ca 0.17 -0.05 -0.03 0.00 -1.00 0.00 0.00 59.36 58.45 1kkx h GLU 8 Cb 0.26 -0.16 0.01 0.00 0.50 0.00 0.00 28.75 29.36 1kkx h GLU 8 CO -0.00 0.50 -0.34 -0.07 -1.00 0.00 0.00 179.01 178.09 1kkx h LEU 9 N 0.75 -0.81 -1.78 1.33 3.38 -0.73 -2.85 115.31 114.60 1kkx h LEU 9 Ca 0.20 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 58.17 1kkx h LEU 9 Cb -0.06 0.21 -0.00 0.00 0.09 0.00 0.00 40.66 40.89 1kkx h LEU 9 CO -0.04 -0.54 -0.16 0.15 0.09 0.00 0.00 178.44 177.94 1kkx h PHE 10 N -1.04 0.00 -0.73 1.13 3.04 -1.43 -2.51 116.94 115.40 1kkx h PHE 10 Ca -0.10 0.00 0.16 0.00 3.98 0.00 0.00 57.97 62.02 1kkx h PHE 10 Cb 0.73 0.00 -0.12 0.00 2.56 0.00 0.00 35.95 39.13 1kkx h PHE 10 CO 0.05 0.16 0.08 1.98 -2.02 0.00 0.00 178.31 178.55 1kkx h MET 11 N 0.00 0.16 -0.72 1.11 4.05 0.11 1.04 114.93 120.68 1kkx h MET 11 Ca -0.00 -0.01 -0.05 0.00 -0.28 0.00 0.00 59.70 59.36 1kkx h MET 11 Cb 0.35 -0.04 -0.03 0.00 -0.80 0.00 0.00 31.60 31.08 1kkx h MET 11 CO 0.02 0.11 0.26 -0.22 0.23 0.00 0.00 176.91 177.31 1kkx h LYS 12 N 0.17 1.10 -0.08 0.39 3.64 -1.30 -2.86 116.57 117.62 1kkx h LYS 12 Ca 0.41 -0.22 0.03 0.00 -1.27 0.00 0.00 60.65 59.60 1kkx h LYS 12 Cb 0.71 -0.17 -0.03 0.00 -0.41 0.00 0.00 32.23 32.33 1kkx h LYS 12 CO -0.58 0.92 -0.08 0.77 -2.27 0.00 0.00 179.45 178.21 1kkx h SER 13 N 1.05 -0.25 -0.05 4.20 0.02 0.87 -0.44 113.55 118.94 1kkx h SER 13 Ca 0.24 0.05 0.01 0.00 -0.84 0.00 0.00 61.79 61.25 1kkx h SER 13 Cb 0.25 0.12 -0.02 0.00 0.14 0.00 0.00 62.40 62.90 1kkx h SER 13 CO -0.01 -0.11 -0.18 0.25 -1.14 0.00 0.00 176.83 175.63 1kkx h LEU 14 N -0.10 -0.58 -1.05 5.07 7.12 0.23 -1.12 115.31 124.87 1kkx h LEU 14 Ca 0.06 0.07 0.23 0.00 0.13 0.00 0.00 57.88 58.38 1kkx h LEU 14 Cb 0.19 0.23 -0.12 0.00 -0.53 0.00 0.00 40.66 40.43 1kkx h LEU 14 CO -0.14 -0.16 0.61 0.16 -0.13 0.00 0.00 178.44 178.77 1kkx h ILE 15 N -0.19 0.58 -0.33 4.05 3.07 -1.45 0.96 117.51 124.20 1kkx h ILE 15 Ca 0.01 -0.21 0.09 0.00 1.55 0.00 0.00 64.86 66.31 1kkx h ILE 15 Cb 0.22 -0.08 -0.01 0.00 -0.27 0.00 0.00 36.82 36.68 1kkx h ILE 15 CO -0.15 0.11 0.38 -0.08 -1.05 0.00 0.00 178.15 177.36 1kkx h GLU 16 N 0.60 0.00 0.06 0.16 4.22 0.19 0.97 114.58 120.79 1kkx h GLU 16 Ca 0.62 0.00 -0.09 0.00 0.08 0.00 0.00 59.36 59.97 1kkx h GLU 16 Cb 1.18 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.44 1kkx h GLU 16 CO -0.43 0.00 -0.40 -0.97 -2.18 0.00 0.00 179.01 175.03 1kkx h ASN 17 N 0.00 0.24 0.60 1.04 -1.24 0.14 0.20 115.58 116.58 1kkx h ASN 17 Ca 0.16 -0.95 -0.08 0.00 0.71 0.00 0.00 56.30 56.13 1kkx h ASN 17 Cb 0.91 -0.08 -0.01 0.00 0.73 0.00 0.00 38.32 39.87 1kkx h ASN 17 CO -0.00 1.17 -0.40 0.00 -1.29 0.00 0.00 177.43 176.91 1kkx h LYS 19 N 0.00 0.00 -0.01 0.00 3.64 0.85 3.19 116.57 124.25 1kkx h LYS 19 Ca -0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1kkx h LYS 19 Cb 0.81 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.63 1kkx h LYS 19 CO 0.05 0.00 -0.44 0.36 -2.27 0.00 0.00 179.45 177.15 1kkx n LYS 20 N -3.04 1.52 -0.39 1.90 -0.00 0.06 -4.17 118.16 114.04 1kkx n LYS 20 Ca 0.04 -0.73 0.08 0.00 -0.00 0.00 0.00 58.31 57.69 1kkx n LYS 20 Cb 0.52 -1.33 0.24 0.00 -0.00 0.00 0.00 35.03 34.47 1kkx n LYS 20 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.40 175.27 1kkx n ARG 21 N -0.29 3.12 -2.57 -1.58 0.00 0.37 -4.94 116.66 110.76 1kkx n ARG 21 Ca 0.07 -2.57 -0.06 0.00 -0.00 0.00 0.00 57.85 55.29 1kkx n ARG 21 Cb 0.36 -1.65 0.03 0.00 0.00 0.00 0.00 32.46 31.19 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 0.22 -2.49 -3.79 6.15 4.05 -1.13 -4.19 115.26 114.09 1kkx n ASN 22 Ca 0.19 -0.18 -0.28 0.00 0.45 0.00 0.00 54.58 54.76 1kkx n ASN 22 Cb 0.73 -1.87 0.01 0.00 1.23 0.00 0.00 39.78 39.88 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 -1.90 -1.21 0.00 1.20 0.00 1.06 -4.79 117.12 111.48 1kkx n MET 23 Ca -0.05 0.64 0.00 0.00 -0.00 0.00 0.00 57.70 58.29 1kkx n MET 23 Cb 0.54 -2.74 0.00 0.00 0.00 0.00 0.00 33.22 31.02 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 -3.21 0.69 0.00 2.12 -0.04 -1.23 -3.34 135.00 129.98 1kkx n PRO 24 Ca -0.23 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.23 1kkx n PRO 24 Cb 0.64 -1.25 0.00 0.00 -0.04 0.00 0.00 33.50 32.85 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 0.40 0.00 -0.13 1.53 -0.00 -1.26 -4.83 117.00 112.71 1kkx n LEU 25 Ca 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 56.01 55.99 1kkx n LEU 25 Cb 0.26 0.05 -0.01 0.00 -0.00 0.00 0.00 43.42 43.72 1kkx n LEU 25 CO 0.00 -0.15 -0.02 0.00 -0.00 0.00 0.00 177.39 177.22 1kkx n GLN 26 N -1.80 -1.13 0.00 1.47 6.02 -1.21 -4.84 117.38 115.89 1kkx n GLN 26 Ca 0.00 0.38 0.00 0.00 -0.01 0.00 0.00 57.00 57.37 1kkx n GLN 26 Cb 0.00 -4.28 0.00 0.00 1.02 0.00 0.00 30.24 26.98 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 -0.50 0.00 -4.74 1.08 7.64 -1.26 -5.13 113.62 110.71 1kkx n SER 27 Ca -0.02 0.00 -0.41 0.00 1.01 0.00 0.00 58.87 59.45 1kkx n SER 27 Cb 0.31 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.48 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 -0.89 3.16 -0.14 0.44 -1.09 -1.26 -4.84 121.20 116.58 1kkx s ILE 28 Ca 0.00 0.96 -0.24 0.00 -2.23 0.00 0.00 60.65 59.14 1kkx s ILE 28 Cb 0.00 -3.61 -0.28 0.00 -1.58 0.00 0.00 42.46 36.99 1kkx s ILE 28 CO 0.00 0.15 1.56 -2.65 -1.23 0.00 0.00 174.94 172.77 1kkx n PRO 29 N 2.58 0.29 -0.52 2.79 -0.02 -1.26 -4.76 135.00 134.10 1kkx n PRO 29 Ca 0.06 -1.06 -0.24 0.00 -2.02 0.00 0.00 63.50 60.24 1kkx n PRO 29 Cb 0.43 -2.48 -0.04 0.00 -0.02 0.00 0.00 33.50 31.38 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 7.26 0.83 -2.43 -0.52 1.02 -1.26 -4.61 120.64 120.92 1kkx n GLU 30 Ca 0.40 -1.11 -0.35 0.00 -0.02 0.00 0.00 57.16 56.08 1kkx n GLU 30 Cb 0.34 -2.40 -0.02 0.00 -0.02 0.00 0.00 31.44 29.34 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 5.01 3.52 0.00 -3.67 -1.09 -1.26 -3.78 121.20 119.93 1kkx s ILE 31 Ca 0.36 1.01 0.00 0.00 -2.23 0.00 0.00 60.65 59.79 1kkx s ILE 31 Cb 0.09 -3.45 0.00 0.00 -1.58 0.00 0.00 42.46 37.52 1kkx s ILE 31 CO 0.09 -0.14 0.00 0.61 -1.23 0.00 0.00 174.94 174.27 1kkx n GLY 32 N 0.06 1.57 1.58 6.18 0.00 -1.26 -3.70 105.19 109.62 1kkx n GLY 32 Ca 0.09 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 46.06 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 3.54 -1.22 0.00 1.61 4.13 -1.25 -5.17 115.26 116.90 1kkx n ASN 33 Ca 0.00 0.30 0.00 0.00 1.68 0.00 0.00 54.58 56.56 1kkx n ASN 33 Cb 0.00 1.41 0.00 0.00 -1.54 0.00 0.00 39.78 39.65 1kkx n ASN 33 CO 0.00 0.00 0.00 -2.11 0.28 0.00 0.00 177.26 175.43 1kkx n ARG 34 N -2.74 -2.92 -2.91 3.52 -4.01 -1.24 -4.94 116.66 101.42 1kkx n ARG 34 Ca 0.00 0.00 -0.03 0.00 -1.04 0.00 0.00 57.85 56.78 1kkx n ARG 34 Cb 0.00 0.00 0.00 0.00 -3.04 0.00 0.00 32.46 29.42 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 -0.08 -2.36 0.00 2.89 3.00 -1.26 -4.78 118.16 115.56 1kkx n LYS 35 Ca 0.00 2.07 0.09 0.00 -0.00 0.00 0.00 58.31 60.47 1kkx n LYS 35 Cb 0.00 -3.93 0.42 0.00 0.00 0.00 0.00 35.03 31.52 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 0.75 0.63 -4.20 3.15 -0.00 -1.26 -4.88 119.36 113.54 1kkx n ILE 36 Ca 0.01 0.16 -0.34 0.00 -0.00 0.00 0.00 62.75 62.57 1kkx n ILE 36 Cb 0.23 -0.84 -0.03 0.00 -0.00 0.00 0.00 39.64 38.99 1kkx n ILE 36 CO 0.00 0.00 0.00 0.59 -0.00 0.00 0.00 176.55 177.14 1kkx n ASN 37 N -1.43 -2.30 -0.22 7.28 3.02 -1.26 -4.70 115.26 115.65 1kkx n ASN 37 Ca 0.06 -1.05 -0.00 0.00 -0.03 0.00 0.00 54.58 53.56 1kkx n ASN 37 Cb 0.20 -2.65 0.03 0.00 -0.61 0.00 0.00 39.78 36.75 1kkx n ASN 37 CO 0.00 0.00 0.00 -0.11 -2.62 0.00 0.00 177.26 174.53 1kkx n LEU 38 N -4.38 -0.35 -0.04 3.41 -0.00 -1.26 0.86 117.00 115.24 1kkx n LEU 38 Ca -0.03 0.98 -0.16 0.00 -0.00 0.00 0.00 56.01 56.81 1kkx n LEU 38 Cb 0.54 -0.23 -0.05 0.00 -0.00 0.00 0.00 43.42 43.68 1kkx n LEU 38 CO 0.85 -0.89 0.33 0.15 -0.00 0.00 0.00 177.39 177.83 1kkx h PHE 39 N 0.00 1.06 0.00 1.96 3.57 -1.97 -3.00 116.94 118.57 1kkx h PHE 39 Ca 0.20 -0.44 0.00 0.00 3.53 0.00 0.00 57.97 61.27 1kkx h PHE 39 Cb 0.35 -0.18 0.00 0.00 2.79 0.00 0.00 35.95 38.91 1kkx h PHE 39 CO -0.49 1.26 0.00 0.98 -2.23 0.00 0.00 178.31 177.83 1kkx n TYR 40 N -3.96 0.00 -0.21 0.41 4.19 0.25 0.19 117.16 118.04 1kkx n TYR 40 Ca -0.06 0.00 0.31 0.00 3.31 0.00 0.00 57.90 61.46 1kkx n TYR 40 Cb 0.70 -0.19 0.70 0.00 0.49 0.00 0.00 39.34 41.05 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 0.00 -0.15 2.98 -0.00 -1.62 1.58 115.31 118.11 1kkx h LEU 41 Ca 0.00 0.00 -0.06 0.00 -0.00 0.00 0.00 57.88 57.82 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 -0.12 0.22 -0.00 0.00 0.00 178.44 178.54 1kkx h TYR 42 N 0.00 0.41 -1.35 0.17 3.20 -0.99 -2.35 116.97 116.06 1kkx h TYR 42 Ca 0.47 -0.12 0.39 0.00 3.14 0.00 0.00 58.73 62.61 1kkx h TYR 42 Cb 2.13 -0.09 -0.05 0.00 1.54 0.00 0.00 36.73 40.26 1kkx h TYR 42 CO 0.00 0.72 1.15 0.52 -1.64 0.00 0.00 178.16 178.91 1kkx h MET 43 N -0.01 0.00 0.18 1.82 2.86 1.38 1.17 114.93 122.34 1kkx h MET 43 Ca 0.03 0.00 -0.31 0.00 -2.06 0.00 0.00 59.70 57.35 1kkx h MET 43 Cb 0.64 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.31 1kkx h MET 43 CO 0.03 0.00 -1.52 -0.07 1.06 0.00 0.00 176.91 176.41 1kkx h LEU 44 N 0.00 0.60 -2.03 1.22 3.38 -1.27 -3.28 115.31 113.94 1kkx h LEU 44 Ca 0.64 -0.92 0.12 0.00 0.09 0.00 0.00 57.88 57.81 1kkx h LEU 44 Cb 2.93 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 43.47 1kkx h LEU 44 CO -0.01 1.70 0.39 1.62 0.09 0.00 0.00 178.44 182.23 1kkx h VAL 45 N -0.03 0.48 -1.62 1.22 3.04 0.18 0.17 116.25 119.69 1kkx h VAL 45 Ca -0.30 0.00 0.48 0.00 -1.01 0.00 0.00 66.70 65.88 1kkx h VAL 45 Cb 1.99 0.70 -0.08 0.00 -2.01 0.00 0.00 31.29 31.89 1kkx h VAL 45 CO 0.17 0.00 1.14 1.56 -1.01 0.00 0.00 177.57 179.43 1kkx h GLN 46 N 0.00 0.03 -1.11 4.17 4.20 -1.37 2.16 115.11 123.19 1kkx h GLN 46 Ca 0.20 -0.00 0.31 0.00 0.06 0.00 0.00 58.65 59.21 1kkx h GLN 46 Cb 0.98 -0.01 -0.07 0.00 0.30 0.00 0.00 27.48 28.69 1kkx h GLN 46 CO -0.00 0.02 0.76 -0.22 -0.67 0.00 0.00 178.83 178.72 1kkx h LYS 47 N 0.03 0.15 0.00 1.46 1.63 -0.89 -2.28 116.57 116.67 1kkx h LYS 47 Ca 0.82 -0.01 -0.30 0.00 -0.85 0.00 0.00 60.65 60.31 1kkx h LYS 47 Cb 3.10 -0.03 -0.05 0.00 -0.60 0.00 0.00 32.23 34.65 1kkx h LYS 47 CO -0.12 0.10 -2.08 0.34 -3.45 0.00 0.00 179.45 174.24 1kkx n PHE 48 N -4.37 0.00 0.00 1.91 -0.00 0.71 -5.00 117.46 110.72 1kkx n PHE 48 Ca 0.25 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.70 1kkx n PHE 48 Cb 1.09 -0.72 0.00 0.00 -0.00 0.00 0.00 39.48 39.85 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 2.35 2.14 3.31 7.13 0.00 -0.05 -4.92 105.19 115.15 1kkx n GLY 49 Ca -0.35 -0.20 -0.43 0.00 0.00 0.00 0.00 46.02 45.05 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 2.03 0.00 -0.02 0.00 -1.26 -4.92 107.32 102.49 1kkx s GLY 50 Ca 0.00 -2.26 0.00 0.00 0.00 0.00 0.00 44.72 42.46 1kkx s GLY 50 CO 0.00 1.06 0.83 0.00 0.00 0.00 0.00 173.10 174.99 1kkx n ALA 51 N 5.08 0.00 0.15 3.20 0.00 -1.26 0.14 120.51 127.81 1kkx n ALA 51 Ca -0.11 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.39 1kkx n ALA 51 Cb 0.42 0.42 0.34 0.00 0.00 0.00 0.00 19.45 20.63 1kkx n ALA 51 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1kkx n ASP 52 N -2.73 0.33 -0.02 0.00 2.03 -1.26 0.11 116.55 115.01 1kkx n ASP 52 Ca 0.00 0.55 -0.06 0.00 0.52 0.00 0.00 54.79 55.80 1kkx n ASP 52 Cb 0.00 -0.51 -0.13 0.00 -0.72 0.00 0.00 41.12 39.77 1kkx n ASP 52 CO 0.00 0.00 0.00 1.67 -1.92 0.00 0.00 177.20 176.95 1kkx n GLN 53 N -2.01 0.64 0.00 -0.67 -0.06 0.36 -3.96 117.38 111.68 1kkx n GLN 53 Ca -0.01 0.21 0.14 0.00 -2.00 0.00 0.00 57.00 55.34 1kkx n GLN 53 Cb 0.29 -1.75 0.49 0.00 -4.06 0.00 0.00 30.24 25.22 1kkx n GLN 53 CO 0.00 0.00 0.00 1.55 -0.20 0.00 0.00 177.06 178.41 1kkx n VAL 54 N -2.93 0.00 -0.08 1.69 3.14 0.31 -4.08 118.33 116.38 1kkx n VAL 54 Ca -0.17 -0.16 -0.10 0.00 -2.96 0.00 0.00 64.34 60.95 1kkx n VAL 54 Cb 0.99 0.32 -0.06 0.00 -1.06 0.00 0.00 33.84 34.04 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 1.48 0.51 0.00 1.55 1.35 -1.33 -3.06 112.91 113.41 1kkx h THR 55 Ca 0.00 -1.53 -0.30 0.00 -0.55 0.00 0.00 66.41 64.03 1kkx h THR 55 Cb 0.46 1.11 -0.04 0.00 -1.73 0.00 0.00 68.15 67.96 1kkx h THR 55 CO 0.00 0.17 0.87 -2.11 -0.25 0.00 0.00 175.52 174.20 1kkx n ARG 56 N -4.59 2.27 0.00 4.72 1.85 -1.26 -4.74 116.66 114.91 1kkx n ARG 56 Ca -0.14 -1.24 0.00 0.00 -1.00 0.00 0.00 57.85 55.47 1kkx n ARG 56 Cb 0.37 -2.18 0.00 0.00 -1.05 0.00 0.00 32.46 29.59 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 2.90 0.00 -0.06 8.89 5.66 -1.26 -5.04 114.28 125.37 1kkx n THR 57 Ca 0.49 0.00 -0.05 0.00 -3.05 0.00 0.00 64.05 61.44 1kkx n THR 57 Cb 0.64 0.00 -0.10 0.00 -1.55 0.00 0.00 70.33 69.33 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 1.86 0.29 1.09 3.00 -1.26 -4.47 117.38 117.89 1kkx n GLN 58 Ca 0.00 -0.02 0.14 0.00 -0.01 0.00 0.00 57.00 57.11 1kkx n GLN 58 Cb 0.00 -1.31 0.75 0.00 0.00 0.00 0.00 30.24 29.67 1kkx n GLN 58 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.06 179.02 1kkx h GLN 59 N 0.00 0.00 0.00 -1.09 1.08 -1.94 0.72 115.11 113.88 1kkx h GLN 59 Ca -0.30 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 56.90 1kkx h GLN 59 Cb 1.66 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 29.09 1kkx h GLN 59 CO 0.02 0.00 0.00 -1.49 -0.95 0.00 0.00 178.83 176.41 1kkx h TRP 60 N 0.00 0.00 0.00 2.96 -0.00 -1.75 -2.80 115.95 114.35 1kkx h TRP 60 Ca 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 58.89 58.84 1kkx h TRP 60 Cb 0.53 0.00 -0.01 0.00 -0.00 0.00 0.00 29.16 29.69 1kkx h TRP 60 CO 0.00 0.00 -0.22 1.03 -0.00 0.00 0.00 178.44 179.25 1kkx h SER 61 N 0.00 0.00 0.02 -3.49 0.87 0.18 0.71 113.55 111.83 1kkx h SER 61 Ca 0.00 0.00 -0.18 0.00 -1.23 0.00 0.00 61.79 60.38 1kkx h SER 61 Cb 0.70 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.64 1kkx h SER 61 CO 0.00 0.22 -0.97 0.00 -0.53 0.00 0.00 176.83 175.55 1kkx h MET 62 N 0.00 0.03 0.08 2.24 -0.00 -1.62 -2.54 114.93 113.12 1kkx h MET 62 Ca -0.00 -0.06 -0.00 0.00 -0.00 0.00 0.00 59.70 59.64 1kkx h MET 62 Cb 0.55 0.02 -0.01 0.00 -0.00 0.00 0.00 31.60 32.17 1kkx h MET 62 CO 0.03 1.03 -0.11 0.28 -0.00 0.00 0.00 176.91 178.14 1kkx h VAL 63 N -0.89 0.00 -0.95 -0.10 2.07 -1.47 0.88 116.25 115.80 1kkx h VAL 63 Ca -0.26 0.00 0.22 0.00 0.82 0.00 0.00 66.70 67.48 1kkx h VAL 63 Cb 1.30 0.00 -0.18 0.00 -1.52 0.00 0.00 31.29 30.89 1kkx h VAL 63 CO -0.12 0.00 -0.12 0.00 0.02 0.00 0.00 177.57 177.35 1kkx h ALA 64 N -1.50 0.84 -0.22 1.67 0.00 -1.05 0.99 119.26 119.99 1kkx h ALA 64 Ca -0.01 0.35 -0.06 0.00 0.00 0.00 0.00 54.91 55.19 1kkx h ALA 64 Cb 0.17 0.65 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 1kkx h ALA 64 CO -0.03 -0.46 -0.12 1.96 0.00 0.00 0.00 179.25 180.61 1kkx h GLN 65 N 0.01 0.35 -0.34 0.00 4.20 -0.67 -0.44 115.11 118.22 1kkx h GLN 65 Ca 0.51 -0.09 0.07 0.00 0.06 0.00 0.00 58.65 59.20 1kkx h GLN 65 Cb 0.90 -0.04 -0.08 0.00 0.30 0.00 0.00 27.48 28.55 1kkx h GLN 65 CO -0.93 0.47 -0.28 -0.09 -0.67 0.00 0.00 178.83 177.34 1kkx h ARG 66 N 0.33 -0.23 -0.91 1.46 1.12 0.85 0.13 114.38 117.13 1kkx h ARG 66 Ca 0.07 0.02 -0.08 0.00 -1.11 0.00 0.00 59.98 58.87 1kkx h ARG 66 Cb 0.41 0.05 -0.05 0.00 -0.01 0.00 0.00 29.97 30.37 1kkx h ARG 66 CO 0.02 -0.15 0.11 1.47 -3.11 0.00 0.00 179.97 178.31 1kkx n LEU 67 N -5.40 3.51 -3.18 3.80 -0.00 -1.15 -4.89 117.00 109.70 1kkx n LEU 67 Ca 0.00 -1.80 -0.07 0.00 -0.00 0.00 0.00 56.01 54.14 1kkx n LEU 67 Cb 0.32 -0.60 0.02 0.00 -0.00 0.00 0.00 43.42 43.16 1kkx n LEU 67 CO 0.11 0.53 0.21 1.67 -0.00 0.00 0.00 177.39 179.91 1kkx n GLN 68 N 0.08 -1.59 -3.51 1.47 7.27 0.46 -4.60 117.38 116.95 1kkx n GLN 68 Ca 0.16 1.24 -0.13 0.00 0.07 0.00 0.00 57.00 58.34 1kkx n GLN 68 Cb 0.76 -5.55 -0.04 0.00 2.41 0.00 0.00 30.24 27.82 1kkx n GLN 68 CO 0.00 0.00 0.00 -1.50 0.07 0.00 0.00 177.06 175.63 1kkx s ILE 69 N -3.13 0.00 -0.25 1.69 2.07 -0.18 -4.34 121.20 117.05 1kkx s ILE 69 Ca 0.15 0.00 0.10 0.00 -1.41 0.00 0.00 60.65 59.49 1kkx s ILE 69 Cb -0.03 -1.00 0.45 0.00 0.13 0.00 0.00 42.46 42.01 1kkx s ILE 69 CO 0.76 0.00 1.19 -0.24 -1.91 0.00 0.00 174.94 174.74 1kkx n SER 70 N 0.37 3.56 -3.48 4.50 2.88 -1.26 -1.92 113.62 118.27 1kkx n SER 70 Ca -0.14 -3.63 -0.33 0.00 -1.33 0.00 0.00 58.87 53.44 1kkx n SER 70 Cb 0.60 -0.41 -0.03 0.00 -0.75 0.00 0.00 64.21 63.62 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 -0.79 5.27 -0.26 -3.46 -0.08 -1.26 -4.91 116.55 111.06 1kkx n ASP 71 Ca 0.32 -3.55 0.24 0.00 -1.51 0.00 0.00 54.79 50.29 1kkx n ASP 71 Cb 0.88 -0.88 0.44 0.00 2.34 0.00 0.00 41.12 43.90 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 0.50 0.88 -0.25 -0.67 0.18 -1.26 0.20 117.16 116.75 1kkx n TYR 72 Ca 0.33 0.96 -0.03 0.00 1.88 0.00 0.00 57.90 61.03 1kkx n TYR 72 Cb 0.36 -1.33 0.08 0.00 -0.38 0.00 0.00 39.34 38.06 1kkx n TYR 72 CO 0.00 0.00 0.00 1.96 -2.08 0.00 0.00 176.86 176.74 1kkx h GLN 73 N 0.00 0.83 -0.01 -3.48 1.08 -1.92 0.57 115.11 112.19 1kkx h GLN 73 Ca 0.66 -0.05 0.00 0.00 -1.45 0.00 0.00 58.65 57.81 1kkx h GLN 73 Cb 1.70 -0.19 -0.00 0.00 -0.05 0.00 0.00 27.48 28.94 1kkx h GLN 73 CO -0.65 0.55 0.00 1.96 -0.95 0.00 0.00 178.83 179.75 1kkx h GLN 74 N 0.86 0.00 0.13 1.46 1.08 0.19 -2.51 115.11 116.31 1kkx h GLN 74 Ca 0.28 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.47 1kkx h GLN 74 Cb 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.44 1kkx h GLN 74 CO -0.11 0.00 -0.06 -0.07 -0.95 0.00 0.00 178.83 177.64 1kkx h LEU 75 N 0.00 -0.15 -1.27 1.46 -0.00 -0.56 -1.66 115.31 113.12 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 0.01 0.04 0.00 0.00 -0.00 0.00 0.00 40.66 40.71 1kkx h LEU 75 CO -0.00 -0.10 0.11 1.21 -0.00 0.00 0.00 178.44 179.65 1kkx n GLU 76 N -2.48 0.12 0.18 1.13 2.13 -1.12 0.30 120.64 120.91 1kkx n GLU 76 Ca -0.02 0.62 0.03 0.00 0.66 0.00 0.00 57.16 58.45 1kkx n GLU 76 Cb 0.07 -2.02 0.35 0.00 0.27 0.00 0.00 31.44 30.11 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 0.03 4.31 0.87 -0.91 2.55 113.55 120.40 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 0.21 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.17 1kkx h SER 77 CO 0.00 0.40 -0.02 0.16 -0.53 0.00 0.00 176.83 176.84 1kkx h ILE 78 N 0.00 1.04 0.13 2.23 3.07 0.56 0.28 117.51 124.82 1kkx h ILE 78 Ca -0.00 -1.66 -0.01 0.00 1.55 0.00 0.00 64.86 64.74 1kkx h ILE 78 Cb 0.75 1.92 0.00 0.00 -0.27 0.00 0.00 36.82 39.22 1kkx h ILE 78 CO 0.05 0.34 -0.06 0.22 -1.05 0.00 0.00 178.15 177.64 1kkx h TYR 79 N -0.96 -0.17 0.00 0.16 5.03 -0.76 0.24 116.97 120.51 1kkx h TYR 79 Ca -0.00 -0.00 -0.06 0.00 2.58 0.00 0.00 58.73 61.24 1kkx h TYR 79 Cb 0.58 0.05 -0.01 0.00 1.55 0.00 0.00 36.73 38.91 1kkx h TYR 79 CO 0.15 0.23 -0.43 0.35 -1.32 0.00 0.00 178.16 177.13 1kkx h PHE 80 N -0.60 0.00 -0.02 -3.82 3.57 0.42 4.28 116.94 120.77 1kkx h PHE 80 Ca -0.02 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.48 1kkx h PHE 80 Cb 0.46 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.20 1kkx h PHE 80 CO 0.06 0.78 0.00 0.54 -2.23 0.00 0.00 178.31 177.46 1kkx n ARG 81 N -4.60 1.35 0.00 1.11 3.00 0.23 -3.15 116.66 114.60 1kkx n ARG 81 Ca -0.14 -0.51 0.00 0.00 -0.01 0.00 0.00 57.85 57.20 1kkx n ARG 81 Cb 0.40 -1.48 0.00 0.00 0.00 0.00 0.00 32.46 31.39 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 -0.38 0.00 -2.03 0.55 5.41 0.75 -4.64 119.36 119.02 1kkx n ILE 82 Ca 0.21 -0.03 -0.05 0.00 1.00 0.00 0.00 62.75 63.88 1kkx n ILE 82 Cb 0.23 0.32 -0.05 0.00 -0.71 0.00 0.00 39.64 39.44 1kkx n ILE 82 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 176.55 176.44 1kkx n LEU 83 N -0.33 -0.63 0.00 1.39 7.94 0.81 -4.49 117.00 121.70 1kkx n LEU 83 Ca 0.00 -1.76 0.00 0.00 -1.11 0.00 0.00 56.01 53.14 1kkx n LEU 83 Cb 0.00 0.00 0.00 0.00 0.53 0.00 0.00 43.42 43.95 1kkx n LEU 83 CO 0.00 1.30 0.42 -0.11 -1.11 0.00 0.00 177.39 177.89 1kkx n LEU 84 N 0.03 0.00 -0.35 -1.96 -0.00 1.41 -2.50 117.00 113.64 1kkx n LEU 84 Ca -0.19 0.84 0.34 0.00 -0.00 0.00 0.00 56.01 56.99 1kkx n LEU 84 Cb 0.69 -0.34 0.52 0.00 -0.00 0.00 0.00 43.42 44.29 1kkx n LEU 84 CO -0.10 -0.34 1.25 -0.81 -0.00 0.00 0.00 177.39 177.39 1kkx n PRO 85 N -1.52 0.01 0.00 1.96 -0.04 -1.26 -2.42 135.00 131.73 1kkx n PRO 85 Ca 0.00 0.98 0.00 0.00 -0.04 0.00 0.00 63.50 64.44 1kkx n PRO 85 Cb 0.00 -2.38 0.00 0.00 -0.04 0.00 0.00 33.50 31.08 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 -3.33 0.00 -0.68 0.54 4.19 -1.16 -2.39 117.16 114.32 1kkx n TYR 86 Ca 0.28 0.00 0.51 0.00 3.31 0.00 0.00 57.90 62.01 1kkx n TYR 86 Cb 1.59 -0.16 0.80 0.00 0.49 0.00 0.00 39.34 42.05 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 -1.28 -0.00 -0.02 2.98 1.02 -1.04 0.85 120.64 123.16 1kkx n GLU 87 Ca 0.00 1.08 -0.12 0.00 -0.02 0.00 0.00 57.16 58.10 1kkx n GLU 87 Cb 0.00 -2.46 -0.14 0.00 -0.02 0.00 0.00 31.44 28.82 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 -3.96 0.67 -0.01 3.49 0.63 -1.01 -4.53 116.66 111.93 1kkx n ARG 88 Ca 0.44 0.28 -0.19 0.00 -0.92 0.00 0.00 57.85 57.46 1kkx n ARG 88 Cb 1.95 -1.77 -0.14 0.00 0.45 0.00 0.00 32.46 32.95 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 -3.15 1.16 0.31 -0.14 8.25 0.25 -4.31 115.22 117.58 1kkx n HIS 89 Ca -0.21 0.27 0.00 0.00 -0.26 0.00 0.00 57.72 57.52 1kkx n HIS 89 Cb 1.05 -1.16 0.00 0.00 1.12 0.00 0.00 29.99 31.00 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 -3.40 0.76 0.00 -0.41 0.00 0.40 -4.24 117.12 110.23 1kkx n MET 90 Ca -0.30 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.40 1kkx n MET 90 Cb 1.05 -1.12 0.00 0.00 0.00 0.00 0.00 33.22 33.15 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 1.01 0.00 0.00 3.17 -0.00 -1.26 -4.88 119.36 117.40 1kkx n ILE 91 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 62.75 62.75 1kkx n ILE 91 Cb 0.38 -0.11 0.00 0.00 -0.00 0.00 0.00 39.64 39.91 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 -0.53 0.00 0.00 4.38 7.64 -1.26 -4.62 113.62 119.23 1kkx n SER 92 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1kkx n SER 92 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 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 0.00 0.00 -2.00 1.43 10.64 -1.26 -5.14 117.38 121.05 1kkx n GLN 93 Ca 0.00 0.00 -0.41 0.00 -1.83 0.00 0.00 57.00 54.76 1kkx n GLN 93 Cb 0.00 0.00 -0.02 0.00 -0.86 0.00 0.00 30.24 29.36 1kkx n GLN 93 CO 0.00 0.00 0.00 -1.21 -1.83 0.00 0.00 177.06 174.02 1kkx s GLU 94 N 0.00 4.26 -0.15 2.61 8.01 -1.26 -4.85 118.70 127.32 1kkx s GLU 94 Ca 0.00 2.31 0.06 0.00 0.01 0.00 0.00 54.97 57.35 1kkx s GLU 94 Cb 0.00 -3.10 0.18 0.00 -4.31 0.00 0.00 34.13 26.89 1kkx s GLU 94 CO 0.00 -0.43 0.96 0.41 0.01 0.00 0.00 175.26 176.22 1kkx n GLY 95 N 2.17 0.53 3.38 -1.39 0.00 -1.26 -5.03 105.19 103.59 1kkx n GLY 95 Ca 0.07 -0.07 -0.17 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.67 -1.87 -1.40 -0.61 5.41 -1.26 0.15 119.36 119.11 1kkx n ILE 96 Ca -0.11 -0.06 -0.14 0.00 1.00 0.00 0.00 62.75 63.44 1kkx n ILE 96 Cb 0.66 -1.66 -0.06 0.00 -0.71 0.00 0.00 39.64 37.88 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 -2.04 -1.60 -0.18 0.38 5.02 -1.26 -4.81 118.16 113.68 1kkx n LYS 97 Ca -0.18 0.97 0.10 0.00 -2.02 0.00 0.00 58.31 57.19 1kkx n LYS 97 Cb 0.41 -5.34 0.27 0.00 -0.02 0.00 0.00 35.03 30.34 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 -1.39 2.18 -1.06 1.97 -0.58 0.40 -4.15 120.64 118.02 1kkx n GLU 98 Ca -0.14 -1.80 -0.19 0.00 -0.42 0.00 0.00 57.16 54.61 1kkx n GLU 98 Cb 0.60 -1.45 0.18 0.00 -0.57 0.00 0.00 31.44 30.20 1kkx n GLU 98 CO 0.00 0.00 0.00 -2.37 -0.48 0.00 0.00 177.13 174.28 1kkx n THR 99 N 1.00 2.91 -4.51 2.62 5.66 -1.26 -4.93 114.28 115.77 1kkx n THR 99 Ca 0.18 -1.66 -0.22 0.00 -3.05 0.00 0.00 64.05 59.30 1kkx n THR 99 Cb 0.47 -0.51 -0.05 0.00 -1.55 0.00 0.00 70.33 68.69 1kkx n THR 99 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1kkx n GLN 100 N -0.83 1.05 -3.64 1.09 10.64 -1.26 -5.14 117.38 119.30 1kkx n GLN 100 Ca 0.51 -2.60 -0.15 0.00 -1.83 0.00 0.00 57.00 52.93 1kkx n GLN 100 Cb 1.51 0.81 -0.08 0.00 -0.86 0.00 0.00 30.24 31.62 1kkx n GLN 100 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1kkx s ALA 101 N -2.65 -1.52 -0.84 2.61 0.00 -1.26 -5.09 121.76 113.00 1kkx s ALA 101 Ca 0.02 1.52 -0.25 0.00 0.00 0.00 0.00 51.96 53.26 1kkx s ALA 101 Cb 0.00 -0.68 -0.02 0.00 0.00 0.00 0.00 23.12 22.42 1kkx s ALA 101 CO 0.02 -0.31 1.82 -1.59 0.00 0.00 0.00 175.76 175.70 1kkx s LYS 102 N -0.18 2.75 -0.19 0.00 0.00 -1.26 -4.46 119.74 116.41 1kkx s LYS 102 Ca -0.04 -0.18 0.07 0.00 0.00 0.00 0.00 55.97 55.82 1kkx s LYS 102 Cb -0.03 -4.89 0.22 0.00 0.00 0.00 0.00 37.83 33.13 1kkx s LYS 102 CO 0.03 -3.00 1.08 -2.13 0.00 0.00 0.00 175.35 171.34 1kkx n ARG 103 N 8.97 0.75 0.00 1.78 0.63 -1.26 -5.37 116.66 122.16 1kkx n ARG 103 Ca 0.32 -0.69 0.11 0.00 -0.92 0.00 0.00 57.85 56.67 1kkx n ARG 103 Cb 0.49 0.26 0.64 0.00 0.45 0.00 0.00 32.46 34.29 1kkx n ARG 103 CO 0.00 0.00 0.00 -0.89 -2.51 0.00 0.00 177.63 174.23