#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 1.91 -0.05 6.41 3.02 -1.26 -4.62 115.26 120.66 1kkx n ASN 4 Ca 0.00 -1.76 -0.04 0.00 -0.03 0.00 0.00 54.58 52.75 1kkx n ASN 4 Cb 0.00 -0.03 -0.10 0.00 -0.61 0.00 0.00 39.78 39.04 1kkx n ASN 4 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1kkx n LYS 5 N -0.21 1.64 -0.23 3.52 4.76 -1.26 -4.28 118.16 122.11 1kkx n LYS 5 Ca 0.02 -0.03 -0.00 0.00 -2.87 0.00 0.00 58.31 55.43 1kkx n LYS 5 Cb 0.22 -1.32 0.07 0.00 -1.84 0.00 0.00 35.03 32.15 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 -0.01 0.09 1.97 -0.00 -2.00 0.26 115.11 115.43 1kkx h GLN 6 Ca -0.28 0.00 -0.00 0.00 -0.00 0.00 0.00 58.65 58.37 1kkx h GLN 6 Cb 1.56 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 29.04 1kkx h GLN 6 CO 0.02 -0.00 -0.05 0.10 -0.00 0.00 0.00 178.83 178.90 1kkx h TYR 7 N -0.01 -0.12 -0.08 0.06 -0.00 -1.89 -3.01 116.97 111.93 1kkx h TYR 7 Ca 0.32 -0.00 0.02 0.00 -0.00 0.00 0.00 58.73 59.07 1kkx h TYR 7 Cb 0.49 0.04 -0.05 0.00 -0.00 0.00 0.00 36.73 37.21 1kkx h TYR 7 CO -0.54 0.41 -0.45 1.49 -0.00 0.00 0.00 178.16 179.07 1kkx h GLU 8 N -0.79 -0.48 0.09 0.10 4.81 -1.62 1.44 114.58 118.12 1kkx h GLU 8 Ca -0.01 0.03 0.01 0.00 -0.13 0.00 0.00 59.36 59.26 1kkx h GLU 8 Cb 0.58 0.11 -0.04 0.00 0.63 0.00 0.00 28.75 30.03 1kkx h GLU 8 CO 0.02 -0.32 -0.44 -0.07 -0.73 0.00 0.00 179.01 177.47 1kkx h LEU 9 N -0.50 -1.34 -1.05 1.64 3.38 -0.65 0.81 115.31 117.60 1kkx h LEU 9 Ca 0.02 0.14 0.14 0.00 0.09 0.00 0.00 57.88 58.28 1kkx h LEU 9 Cb 0.57 0.50 -0.09 0.00 0.09 0.00 0.00 40.66 41.73 1kkx h LEU 9 CO -0.34 -0.46 0.62 0.15 0.09 0.00 0.00 178.44 178.49 1kkx h PHE 10 N -0.62 1.08 -0.61 1.13 3.04 -1.37 0.14 116.94 119.72 1kkx h PHE 10 Ca -0.00 0.03 -0.01 0.00 3.98 0.00 0.00 57.97 61.97 1kkx h PHE 10 Cb 0.63 -0.34 -0.03 0.00 2.56 0.00 0.00 35.95 38.77 1kkx h PHE 10 CO -0.44 0.38 0.33 0.52 -2.02 0.00 0.00 178.31 177.08 1kkx h MET 11 N 0.89 0.85 -1.07 1.11 2.86 0.33 -1.75 114.93 118.15 1kkx h MET 11 Ca 0.51 -0.10 0.28 0.00 -2.06 0.00 0.00 59.70 58.34 1kkx h MET 11 Cb 0.63 -0.17 -0.10 0.00 0.06 0.00 0.00 31.60 32.03 1kkx h MET 11 CO -0.29 0.65 0.69 -0.22 1.06 0.00 0.00 176.91 178.80 1kkx h LYS 12 N 0.82 0.34 0.59 1.72 3.64 0.34 0.24 116.57 124.27 1kkx h LYS 12 Ca 0.21 -0.02 -0.03 0.00 -1.27 0.00 0.00 60.65 59.54 1kkx h LYS 12 Cb 0.04 -0.08 0.01 0.00 -0.41 0.00 0.00 32.23 31.79 1kkx h LYS 12 CO -0.03 0.22 -0.28 0.77 -2.27 0.00 0.00 179.45 177.86 1kkx h SER 13 N 0.35 -0.67 -0.31 4.20 0.02 -1.08 1.14 113.55 117.20 1kkx h SER 13 Ca 0.62 -0.01 0.03 0.00 -0.84 0.00 0.00 61.79 61.59 1kkx h SER 13 Cb 1.63 0.17 -0.03 0.00 0.14 0.00 0.00 62.40 64.32 1kkx h SER 13 CO -0.30 -0.42 0.12 0.25 -1.14 0.00 0.00 176.83 175.34 1kkx h LEU 14 N -0.88 0.15 -1.70 5.07 7.12 -0.93 -0.37 115.31 123.76 1kkx h LEU 14 Ca -0.08 0.03 -0.03 0.00 0.13 0.00 0.00 57.88 57.92 1kkx h LEU 14 Cb 0.64 0.01 -0.00 0.00 -0.53 0.00 0.00 40.66 40.77 1kkx h LEU 14 CO 0.13 0.12 -0.16 0.40 -0.13 0.00 0.00 178.44 178.80 1kkx h ILE 15 N 0.26 0.63 -0.41 4.05 2.04 -0.51 -1.58 117.51 121.99 1kkx h ILE 15 Ca 0.14 -0.71 -0.14 0.00 1.00 0.00 0.00 64.86 65.14 1kkx h ILE 15 Cb 0.09 1.45 -0.01 0.00 -0.74 0.00 0.00 36.82 37.61 1kkx h ILE 15 CO -0.13 0.16 -0.29 -0.08 0.00 0.00 0.00 178.15 177.81 1kkx h GLU 16 N 0.00 0.90 0.17 2.37 4.81 0.29 -2.34 114.58 120.77 1kkx h GLU 16 Ca -0.00 -0.42 0.01 0.00 -0.13 0.00 0.00 59.36 58.82 1kkx h GLU 16 Cb 0.44 -0.01 -0.03 0.00 0.63 0.00 0.00 28.75 29.77 1kkx h GLU 16 CO 0.02 1.07 -0.43 -0.97 -0.73 0.00 0.00 179.01 177.97 1kkx h ASN 17 N 0.76 -1.28 -0.88 1.04 -0.73 -0.09 1.79 115.58 116.19 1kkx h ASN 17 Ca 0.08 0.13 0.11 0.00 1.87 0.00 0.00 56.30 58.49 1kkx h ASN 17 Cb 0.86 0.46 -0.08 0.00 0.27 0.00 0.00 38.32 39.83 1kkx h ASN 17 CO 0.08 -0.48 0.51 0.00 -0.37 0.00 0.00 177.43 177.17 1kkx n LYS 19 N -4.73 1.19 0.00 0.00 4.01 -0.69 0.25 118.16 118.20 1kkx n LYS 19 Ca 0.16 -0.29 0.00 0.00 -0.51 0.00 0.00 58.31 57.67 1kkx n LYS 19 Cb 0.33 -1.33 0.00 0.00 -0.51 0.00 0.00 35.03 33.52 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 -0.50 0.74 -0.02 1.97 2.85 0.60 -4.71 118.16 119.08 1kkx n LYS 20 Ca 0.15 -0.72 -0.02 0.00 -1.05 0.00 0.00 58.31 56.67 1kkx n LYS 20 Cb 0.14 -0.76 -0.02 0.00 -0.65 0.00 0.00 35.03 33.74 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 -0.16 1.48 0.00 -1.58 0.63 0.37 -4.95 116.66 112.45 1kkx n ARG 21 Ca 0.00 0.01 0.00 0.00 -0.92 0.00 0.00 57.85 56.94 1kkx n ARG 21 Cb 0.27 -1.08 0.00 0.00 0.45 0.00 0.00 32.46 32.10 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 -2.42 0.00 -4.19 6.15 2.85 -1.12 -5.00 115.26 111.52 1kkx n ASN 22 Ca -0.06 0.00 -0.29 0.00 -0.11 0.00 0.00 54.58 54.11 1kkx n ASN 22 Cb 0.59 0.00 -0.07 0.00 1.24 0.00 0.00 39.78 41.54 1kkx n ASN 22 CO 0.00 0.00 0.00 0.80 -2.11 0.00 0.00 177.26 175.95 1kkx n MET 23 N 0.00 -1.80 -0.49 1.20 1.56 0.69 -4.82 117.12 113.45 1kkx n MET 23 Ca 0.00 0.21 -0.05 0.00 -0.27 0.00 0.00 57.70 57.58 1kkx n MET 23 Cb 0.00 -3.96 0.12 0.00 2.15 0.00 0.00 33.22 31.53 1kkx n MET 23 CO 0.00 0.00 0.00 -0.35 -0.73 0.00 0.00 175.97 174.89 1kkx n PRO 24 N -4.51 2.03 0.00 2.12 -0.04 -1.26 -4.45 135.00 128.90 1kkx n PRO 24 Ca -0.31 -1.37 0.00 0.00 -0.04 0.00 0.00 63.50 61.78 1kkx n PRO 24 Cb 0.69 -1.65 0.00 0.00 -0.04 0.00 0.00 33.50 32.50 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 -0.03 0.00 0.00 1.53 4.32 -1.26 -4.98 117.00 116.57 1kkx n LEU 25 Ca 0.21 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 56.20 1kkx n LEU 25 Cb 0.89 -0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.68 1kkx n LEU 25 CO 0.22 -0.02 0.00 0.00 -1.22 0.00 0.00 177.39 176.37 1kkx n GLN 26 N -1.14 -1.04 0.00 3.23 6.02 -1.26 -4.80 117.38 118.39 1kkx n GLN 26 Ca 0.00 0.26 0.00 0.00 -0.01 0.00 0.00 57.00 57.25 1kkx n GLN 26 Cb 0.00 -4.05 0.00 0.00 1.02 0.00 0.00 30.24 27.21 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 -0.52 0.00 -4.75 1.08 7.64 -1.26 -5.14 113.62 110.67 1kkx n SER 27 Ca 0.00 0.00 -0.41 0.00 1.01 0.00 0.00 58.87 59.47 1kkx n SER 27 Cb 0.26 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.44 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 2.52 -0.55 0.44 -1.09 -1.26 -4.83 121.20 116.43 1kkx s ILE 28 Ca 0.00 0.46 -0.05 0.00 -2.23 0.00 0.00 60.65 58.83 1kkx s ILE 28 Cb 0.00 -3.29 -0.05 0.00 -1.58 0.00 0.00 42.46 37.54 1kkx s ILE 28 CO 0.00 0.09 1.68 -2.65 -1.23 0.00 0.00 174.94 172.82 1kkx n PRO 29 N 1.77 1.23 -0.91 2.79 -0.02 -1.26 -4.87 135.00 133.73 1kkx n PRO 29 Ca 0.05 -1.12 -0.41 0.00 -2.02 0.00 0.00 63.50 60.00 1kkx n PRO 29 Cb 0.40 -2.32 -0.08 0.00 -0.02 0.00 0.00 33.50 31.49 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 4.78 0.00 -3.39 -0.52 1.02 -1.26 -4.84 120.64 116.42 1kkx n GLU 30 Ca 0.29 0.00 -0.45 0.00 -0.02 0.00 0.00 57.16 56.98 1kkx n GLU 30 Cb 0.11 -1.00 -0.04 0.00 -0.02 0.00 0.00 31.44 30.49 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 3.59 5.25 0.00 -3.67 1.09 -1.26 -4.19 121.20 122.01 1kkx s ILE 31 Ca 0.78 -2.42 0.00 0.00 -1.10 0.00 0.00 60.65 57.91 1kkx s ILE 31 Cb -1.00 -4.28 0.00 0.00 -1.06 0.00 0.00 42.46 36.12 1kkx s ILE 31 CO 0.46 -0.98 0.00 0.61 -0.10 0.00 0.00 174.94 174.93 1kkx n GLY 32 N 4.06 0.33 2.06 6.18 0.00 -1.26 -4.82 105.19 111.74 1kkx n GLY 32 Ca 0.09 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.05 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 -3.11 -1.64 1.61 2.85 -1.26 -5.04 115.26 108.67 1kkx n ASN 33 Ca 0.00 -0.25 0.01 0.00 -0.11 0.00 0.00 54.58 54.23 1kkx n ASN 33 Cb 0.00 -2.24 0.00 0.00 1.24 0.00 0.00 39.78 38.78 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 -2.15 0.03 -1.93 1.20 0.00 -1.26 -5.12 116.66 107.42 1kkx n ARG 34 Ca -0.06 -0.15 -0.42 0.00 -0.00 0.00 0.00 57.85 57.22 1kkx n ARG 34 Cb 0.55 0.26 -0.03 0.00 -0.00 0.00 0.00 32.46 33.25 1kkx n ARG 34 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.63 177.84 1kkx s LYS 35 N -2.00 4.20 0.47 2.89 2.47 -1.26 -4.55 119.74 121.96 1kkx s LYS 35 Ca 0.07 2.33 -0.23 0.00 -1.56 0.00 0.00 55.97 56.58 1kkx s LYS 35 Cb -0.00 -3.55 -0.08 0.00 -1.46 0.00 0.00 37.83 32.74 1kkx s LYS 35 CO -0.00 -0.72 1.14 0.44 0.16 0.00 0.00 175.35 176.37 1kkx n ILE 36 N 4.64 2.90 -1.71 5.43 -6.64 -1.26 -4.92 119.36 117.80 1kkx n ILE 36 Ca 0.16 -0.50 -0.13 0.00 -1.77 0.00 0.00 62.75 60.51 1kkx n ILE 36 Cb 0.40 -1.37 0.12 0.00 -1.44 0.00 0.00 39.64 37.35 1kkx n ILE 36 CO 0.00 0.00 0.00 -3.20 -1.77 0.00 0.00 176.55 171.58 1kkx n ASN 37 N -0.04 3.77 -0.34 7.28 2.85 -1.26 -4.82 115.26 122.70 1kkx n ASN 37 Ca 0.09 -3.81 0.35 0.00 -0.11 0.00 0.00 54.58 51.11 1kkx n ASN 37 Cb 0.42 -0.52 0.56 0.00 1.24 0.00 0.00 39.78 41.47 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 1.58 0.00 0.12 1.20 3.38 -1.95 0.81 115.31 120.45 1kkx h LEU 38 Ca 0.27 0.00 -0.31 0.00 0.09 0.00 0.00 57.88 57.92 1kkx h LEU 38 Cb 1.38 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.12 1kkx h LEU 38 CO 0.56 0.00 -1.58 -0.26 0.09 0.00 0.00 178.44 177.25 1kkx h PHE 39 N 0.00 0.46 0.00 1.13 0.04 -1.96 -3.10 116.94 113.51 1kkx h PHE 39 Ca 0.60 -0.33 0.00 0.00 2.80 0.00 0.00 57.97 61.04 1kkx h PHE 39 Cb 3.09 -0.02 0.00 0.00 2.20 0.00 0.00 35.95 41.22 1kkx h PHE 39 CO 0.00 1.41 0.00 0.98 -0.60 0.00 0.00 178.31 180.10 1kkx n TYR 40 N -3.45 0.00 -0.37 -0.55 9.36 0.28 0.14 117.16 122.57 1kkx n TYR 40 Ca -0.18 0.00 0.37 0.00 3.32 0.00 0.00 57.90 61.41 1kkx n TYR 40 Cb 1.05 -0.21 0.75 0.00 -0.63 0.00 0.00 39.34 40.30 1kkx n TYR 40 CO 0.00 0.00 0.00 1.37 0.22 0.00 0.00 176.86 178.45 1kkx h LEU 41 N 0.00 0.03 -0.09 2.98 -0.00 -1.76 1.09 115.31 117.56 1kkx h LEU 41 Ca 0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 57.88 57.87 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 -0.00 0.22 -0.00 0.00 0.00 178.44 178.66 1kkx h TYR 42 N 0.02 0.18 -1.23 0.17 3.20 -1.35 -1.82 116.97 116.14 1kkx h TYR 42 Ca 0.62 -0.03 0.36 0.00 3.14 0.00 0.00 58.73 62.81 1kkx h TYR 42 Cb 2.41 -0.05 -0.05 0.00 1.54 0.00 0.00 36.73 40.59 1kkx h TYR 42 CO -0.00 0.43 1.07 0.52 -1.64 0.00 0.00 178.16 178.54 1kkx h MET 43 N -0.13 0.00 0.23 1.82 2.86 1.00 1.35 114.93 122.06 1kkx h MET 43 Ca 0.03 0.00 -0.34 0.00 -2.06 0.00 0.00 59.70 57.32 1kkx h MET 43 Cb 0.37 0.00 0.03 0.00 0.06 0.00 0.00 31.60 32.05 1kkx h MET 43 CO 0.01 0.00 -1.60 -0.07 1.06 0.00 0.00 176.91 176.31 1kkx h LEU 44 N 0.00 0.74 -2.42 1.22 3.38 -1.17 -3.27 115.31 113.79 1kkx h LEU 44 Ca 0.59 -0.93 0.02 0.00 0.09 0.00 0.00 57.88 57.65 1kkx h LEU 44 Cb 2.72 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 43.23 1kkx h LEU 44 CO -0.01 1.75 0.13 1.62 0.09 0.00 0.00 178.44 182.02 1kkx h VAL 45 N 0.12 0.32 -1.32 1.22 3.04 0.24 0.62 116.25 120.49 1kkx h VAL 45 Ca -0.30 0.00 0.38 0.00 -1.01 0.00 0.00 66.70 65.77 1kkx h VAL 45 Cb 2.13 0.89 -0.05 0.00 -2.01 0.00 0.00 31.29 32.24 1kkx h VAL 45 CO 0.23 0.00 0.94 -0.61 -1.01 0.00 0.00 177.57 177.13 1kkx h GLN 46 N 0.00 0.01 -1.01 4.17 -0.00 -1.35 1.21 115.11 118.14 1kkx h GLN 46 Ca 0.04 -0.00 0.23 0.00 -0.00 0.00 0.00 58.65 58.92 1kkx h GLN 46 Cb 0.30 -0.00 -0.11 0.00 0.00 0.00 0.00 27.48 27.67 1kkx h GLN 46 CO -0.00 0.01 0.61 1.57 0.00 0.00 0.00 178.83 181.02 1kkx h LYS 47 N 0.01 0.59 0.05 1.69 -0.00 -1.10 -1.95 116.57 115.87 1kkx h LYS 47 Ca 0.63 -0.04 -0.37 0.00 -0.00 0.00 0.00 60.65 60.87 1kkx h LYS 47 Cb 2.50 -0.13 -0.04 0.00 -0.00 0.00 0.00 32.23 34.55 1kkx h LYS 47 CO -0.02 0.39 -2.19 1.19 -0.00 0.00 0.00 179.45 178.82 1kkx n PHE 48 N -4.80 0.62 0.00 0.07 3.01 0.39 -4.97 117.46 111.77 1kkx n PHE 48 Ca 0.25 0.15 0.00 0.00 1.01 0.00 0.00 57.45 58.86 1kkx n PHE 48 Cb 0.71 -1.08 0.00 0.00 -0.01 0.00 0.00 39.48 39.10 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 2.02 2.03 3.19 1.37 0.00 0.56 -4.88 105.19 109.48 1kkx n GLY 49 Ca -0.40 -0.05 -0.40 0.00 0.00 0.00 0.00 46.02 45.17 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 -0.30 2.22 0.23 -0.02 0.00 -1.26 -4.78 107.32 103.40 1kkx s GLY 50 Ca 0.00 -2.80 -0.16 0.00 0.00 0.00 0.00 44.72 41.75 1kkx s GLY 50 CO 0.00 1.12 1.57 0.00 0.00 0.00 0.00 173.10 175.78 1kkx h ALA 51 N 7.98 0.22 0.00 3.20 0.00 -1.89 1.40 119.26 130.17 1kkx h ALA 51 Ca -0.12 0.27 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1kkx h ALA 51 Cb 1.04 0.87 0.00 0.00 0.00 0.00 0.00 17.79 19.70 1kkx h ALA 51 CO 0.79 -0.58 0.03 0.22 0.00 0.00 0.00 179.25 179.71 1kkx h ASP 52 N -0.04 0.00 0.23 0.00 3.58 -1.96 0.16 116.42 118.39 1kkx h ASP 52 Ca 0.34 0.00 -0.34 0.00 0.42 0.00 0.00 57.03 57.45 1kkx h ASP 52 Cb 0.60 0.00 -0.04 0.00 1.72 0.00 0.00 39.33 41.61 1kkx h ASP 52 CO -0.89 0.00 -1.99 1.67 -2.88 0.00 0.00 179.24 175.14 1kkx n GLN 53 N -2.62 0.69 0.03 0.28 -0.06 0.45 -4.01 117.38 112.15 1kkx n GLN 53 Ca -0.02 0.23 0.13 0.00 -2.00 0.00 0.00 57.00 55.34 1kkx n GLN 53 Cb 0.08 -1.70 0.53 0.00 -4.06 0.00 0.00 30.24 25.09 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 -3.22 0.27 0.44 1.69 3.14 0.46 -2.91 118.33 118.18 1kkx n VAL 54 Ca -0.28 -0.04 0.11 0.00 -2.96 0.00 0.00 64.34 61.17 1kkx n VAL 54 Cb 1.05 -0.59 0.46 0.00 -1.06 0.00 0.00 33.84 33.70 1kkx n VAL 54 CO 0.00 0.00 0.00 0.35 -6.46 0.00 0.00 176.83 170.72 1kkx n THR 55 N -1.72 0.83 -2.33 1.55 -2.24 0.37 -2.99 114.28 107.74 1kkx n THR 55 Ca 0.06 0.20 -0.09 0.00 -2.27 0.00 0.00 64.05 61.95 1kkx n THR 55 Cb 0.34 -1.09 0.05 0.00 -2.10 0.00 0.00 70.33 67.53 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 -2.11 2.33 -0.33 -0.78 -4.01 -1.15 -4.92 116.66 105.68 1kkx n ARG 56 Ca 0.03 -3.61 0.00 0.00 -1.04 0.00 0.00 57.85 53.22 1kkx n ARG 56 Cb 0.23 -1.73 0.00 0.00 -3.04 0.00 0.00 32.46 27.92 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 -0.59 0.00 -0.06 8.89 5.66 -1.16 -5.08 114.28 121.94 1kkx n THR 57 Ca 0.24 0.00 -0.05 0.00 -3.05 0.00 0.00 64.05 61.19 1kkx n THR 57 Cb 0.89 0.00 -0.11 0.00 -1.55 0.00 0.00 70.33 69.57 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 1.63 0.22 1.09 3.00 -1.26 -4.40 117.38 117.66 1kkx n GLN 58 Ca 0.00 -0.02 0.15 0.00 -0.01 0.00 0.00 57.00 57.12 1kkx n GLN 58 Cb 0.00 -1.35 0.60 0.00 0.00 0.00 0.00 30.24 29.49 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 -0.67 -1.09 4.20 -1.98 -2.69 115.11 112.88 1kkx h GLN 59 Ca -0.32 0.00 0.10 0.00 0.06 0.00 0.00 58.65 58.49 1kkx h GLN 59 Cb 1.68 0.00 -0.04 0.00 0.30 0.00 0.00 27.48 29.42 1kkx h GLN 59 CO 0.02 0.00 0.45 2.35 -0.67 0.00 0.00 178.83 180.97 1kkx h TRP 60 N 0.00 0.56 -0.89 2.96 -0.00 -1.77 0.39 115.95 117.20 1kkx h TRP 60 Ca 0.00 0.02 0.16 0.00 -0.00 0.00 0.00 58.89 59.07 1kkx h TRP 60 Cb 0.49 -0.18 -0.07 0.00 -0.00 0.00 0.00 29.16 29.40 1kkx h TRP 60 CO 0.00 0.26 0.58 1.03 -0.00 0.00 0.00 178.44 180.31 1kkx h SER 61 N 0.53 0.58 0.18 2.65 0.87 -1.76 1.01 113.55 117.60 1kkx h SER 61 Ca 0.31 0.04 0.00 0.00 -1.23 0.00 0.00 61.79 60.92 1kkx h SER 61 Cb 0.51 -0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 62.39 1kkx h SER 61 CO -0.10 0.27 -0.16 0.24 -0.53 0.00 0.00 176.83 176.55 1kkx h MET 62 N 0.60 -0.36 0.00 2.24 2.86 -0.41 1.38 114.93 121.25 1kkx h MET 62 Ca 0.46 0.02 0.00 0.00 -2.06 0.00 0.00 59.70 58.12 1kkx h MET 62 Cb 0.86 0.08 0.00 0.00 0.06 0.00 0.00 31.60 32.60 1kkx h MET 62 CO -0.21 -0.24 0.00 0.28 1.06 0.00 0.00 176.91 177.81 1kkx n VAL 63 N -5.29 0.00 -0.32 -2.22 0.31 0.49 0.84 118.33 112.14 1kkx n VAL 63 Ca -0.08 1.04 0.23 0.00 -0.01 0.00 0.00 64.34 65.52 1kkx n VAL 63 Cb 0.20 -1.94 0.44 0.00 -0.91 0.00 0.00 33.84 31.63 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 -1.11 0.77 0.14 3.52 0.00 0.32 0.14 120.51 124.28 1kkx n ALA 64 Ca 0.00 1.01 0.06 0.00 0.00 0.00 0.00 53.44 54.51 1kkx n ALA 64 Cb 0.00 -0.88 0.05 0.00 0.00 0.00 0.00 19.45 18.61 1kkx n ALA 64 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 1kkx h GLN 65 N 0.00 0.00 -0.67 0.00 1.08 0.18 -1.10 115.11 114.61 1kkx h GLN 65 Ca 0.71 0.00 0.13 0.00 -1.45 0.00 0.00 58.65 58.04 1kkx h GLN 65 Cb 1.73 0.00 -0.09 0.00 -0.05 0.00 0.00 27.48 29.07 1kkx h GLN 65 CO -0.82 0.24 0.18 -0.09 -0.95 0.00 0.00 178.83 177.39 1kkx h ARG 66 N 0.00 0.30 0.00 1.46 1.12 0.76 0.82 114.38 118.84 1kkx h ARG 66 Ca -0.03 -0.02 0.00 0.00 -1.11 0.00 0.00 59.98 58.82 1kkx h ARG 66 Cb 1.24 -0.07 0.00 0.00 -0.01 0.00 0.00 29.97 31.14 1kkx h ARG 66 CO 0.03 0.20 0.00 1.28 -3.11 0.00 0.00 179.97 178.37 1kkx n LEU 67 N -5.10 0.00 -2.92 3.80 4.32 -1.15 -4.86 117.00 111.09 1kkx n LEU 67 Ca 0.11 0.00 -0.22 0.00 -0.02 0.00 0.00 56.01 55.88 1kkx n LEU 67 Cb 0.37 0.00 0.03 0.00 -1.62 0.00 0.00 43.42 42.20 1kkx n LEU 67 CO 0.16 0.00 -0.02 1.67 -1.22 0.00 0.00 177.39 177.99 1kkx n GLN 68 N -0.98 -4.65 -0.03 3.23 7.27 0.28 -4.79 117.38 117.72 1kkx n GLN 68 Ca 0.20 0.91 -0.02 0.00 0.07 0.00 0.00 57.00 58.15 1kkx n GLN 68 Cb 0.09 -5.73 -0.06 0.00 2.41 0.00 0.00 30.24 26.96 1kkx n GLN 68 CO 0.00 0.00 0.00 1.51 0.07 0.00 0.00 177.06 178.64 1kkx n ILE 69 N -4.48 0.41 -3.41 1.69 0.13 -1.18 -5.02 119.36 107.50 1kkx n ILE 69 Ca -0.12 -0.28 -0.25 0.00 -1.10 0.00 0.00 62.75 61.00 1kkx n ILE 69 Cb 0.62 -0.63 0.01 0.00 -0.84 0.00 0.00 39.64 38.81 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 -2.18 -4.42 -2.95 9.51 2.88 -0.42 -4.89 113.62 111.14 1kkx n SER 70 Ca -0.10 -0.45 -0.29 0.00 -1.33 0.00 0.00 58.87 56.70 1kkx n SER 70 Cb 0.65 -3.61 -0.03 0.00 -0.75 0.00 0.00 64.21 60.47 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 -2.45 4.84 -0.46 -3.46 2.03 -1.26 -4.92 116.55 110.88 1kkx n ASP 71 Ca -0.02 -3.70 0.36 0.00 0.52 0.00 0.00 54.79 51.95 1kkx n ASP 71 Cb 0.55 -0.61 0.56 0.00 -0.72 0.00 0.00 41.12 40.90 1kkx n ASP 71 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1kkx n TYR 72 N -0.26 0.16 -0.11 -0.67 4.11 -1.26 0.29 117.16 119.42 1kkx n TYR 72 Ca 0.34 0.16 -0.13 0.00 -0.00 0.00 0.00 57.90 58.27 1kkx n TYR 72 Cb 0.41 -0.53 -0.03 0.00 -0.00 0.00 0.00 39.34 39.18 1kkx n TYR 72 CO 0.00 0.00 0.00 -0.56 -0.00 0.00 0.00 176.86 176.30 1kkx h GLN 73 N 0.00 0.78 0.00 -3.48 -0.00 -1.91 -2.36 115.11 108.14 1kkx h GLN 73 Ca 0.67 -0.40 -0.02 0.00 -0.00 0.00 0.00 58.65 58.89 1kkx h GLN 73 Cb 2.53 0.01 -0.00 0.00 -0.00 0.00 0.00 27.48 30.01 1kkx h GLN 73 CO -0.11 1.03 -0.10 0.37 -0.00 0.00 0.00 178.83 180.02 1kkx h GLN 74 N 0.55 0.00 0.20 0.06 4.15 0.40 -2.68 115.11 117.79 1kkx h GLN 74 Ca 0.06 0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.47 1kkx h GLN 74 Cb 0.88 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.57 1kkx h GLN 74 CO 0.08 0.10 -0.10 -0.07 -1.93 0.00 0.00 178.83 176.91 1kkx h LEU 75 N 0.00 -0.23 -1.15 -2.39 -0.00 -0.87 -1.56 115.31 109.11 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 0.34 0.06 0.00 0.00 -0.00 0.00 0.00 40.66 41.06 1kkx h LEU 75 CO 0.01 -0.15 0.08 1.21 -0.00 0.00 0.00 178.44 179.60 1kkx n GLU 76 N -2.82 0.11 0.19 1.13 2.13 -1.15 0.33 120.64 120.56 1kkx n GLU 76 Ca -0.03 0.60 0.03 0.00 0.66 0.00 0.00 57.16 58.42 1kkx n GLU 76 Cb 0.11 -1.96 0.36 0.00 0.27 0.00 0.00 31.44 30.22 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 0.15 4.31 0.87 -1.03 2.16 113.55 120.01 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 0.17 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.13 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 0.76 0.51 2.23 3.07 0.62 0.15 117.51 124.85 1kkx h ILE 78 Ca -0.00 -1.19 -0.02 0.00 1.55 0.00 0.00 64.86 65.19 1kkx h ILE 78 Cb 0.70 1.32 0.00 0.00 -0.27 0.00 0.00 36.82 38.58 1kkx h ILE 78 CO 0.05 0.21 -0.24 0.22 -1.05 0.00 0.00 178.15 177.34 1kkx h TYR 79 N -0.92 -0.63 0.04 0.16 5.03 -0.94 -2.90 116.97 116.81 1kkx h TYR 79 Ca -0.02 -0.01 -0.06 0.00 2.58 0.00 0.00 58.73 61.21 1kkx h TYR 79 Cb 0.50 0.21 0.01 0.00 1.55 0.00 0.00 36.73 38.99 1kkx h TYR 79 CO 0.09 -0.35 -0.28 0.35 -1.32 0.00 0.00 178.16 176.65 1kkx h PHE 80 N -1.14 0.20 0.00 -3.82 3.57 0.33 1.52 116.94 117.61 1kkx h PHE 80 Ca -0.07 -0.14 -0.05 0.00 3.53 0.00 0.00 57.97 61.24 1kkx h PHE 80 Cb 0.56 -0.01 -0.01 0.00 2.79 0.00 0.00 35.95 39.28 1kkx h PHE 80 CO 0.01 1.06 -0.24 0.00 -2.23 0.00 0.00 178.31 176.90 1kkx h ARG 81 N -0.71 0.00 0.00 1.11 -0.00 0.09 -3.04 114.38 111.83 1kkx h ARG 81 Ca -0.05 0.00 -0.25 0.00 -0.50 0.00 0.00 59.98 59.19 1kkx h ARG 81 Cb 1.17 0.00 -0.05 0.00 0.00 0.00 0.00 29.97 31.09 1kkx h ARG 81 CO 0.05 0.24 -1.97 -0.89 0.00 0.00 0.00 179.97 177.40 1kkx n ILE 82 N -3.16 0.93 -2.70 2.04 5.41 0.36 -4.87 119.36 117.37 1kkx n ILE 82 Ca 0.03 -0.59 -0.07 0.00 1.00 0.00 0.00 62.75 63.12 1kkx n ILE 82 Cb 0.63 -0.57 0.09 0.00 -0.71 0.00 0.00 39.64 39.08 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 -2.50 -1.90 0.00 1.39 -0.00 -1.10 -4.20 117.00 108.69 1kkx n LEU 83 Ca -0.22 -3.12 0.00 0.00 -0.00 0.00 0.00 56.01 52.67 1kkx n LEU 83 Cb 0.93 0.66 0.00 0.00 -0.00 0.00 0.00 43.42 45.01 1kkx n LEU 83 CO 0.31 1.84 0.41 -0.11 -0.00 0.00 0.00 177.39 179.84 1kkx n LEU 84 N -0.01 0.00 -0.35 1.47 7.94 0.52 -2.65 117.00 123.92 1kkx n LEU 84 Ca -0.02 0.82 -0.09 0.00 -1.11 0.00 0.00 56.01 55.60 1kkx n LEU 84 Cb 0.75 -0.32 -0.08 0.00 0.53 0.00 0.00 43.42 44.29 1kkx n LEU 84 CO -0.04 -0.32 0.48 1.55 -1.11 0.00 0.00 177.39 177.96 1kkx h PRO 85 N 0.00 -0.01 -1.00 1.96 0.13 -1.88 -0.46 132.00 130.73 1kkx h PRO 85 Ca 0.00 0.00 0.39 0.00 -0.87 0.00 0.00 66.00 65.52 1kkx h PRO 85 Cb 0.00 0.00 -0.17 0.00 0.13 0.00 0.00 31.00 30.96 1kkx h PRO 85 CO 0.00 -0.01 0.52 -0.92 -0.23 0.00 0.00 178.00 177.36 1kkx h TYR 86 N -0.01 0.80 0.10 1.56 3.20 -1.92 1.45 116.97 122.15 1kkx h TYR 86 Ca 0.13 0.04 -0.20 0.00 3.14 0.00 0.00 58.73 61.84 1kkx h TYR 86 Cb 0.35 -0.18 0.01 0.00 1.54 0.00 0.00 36.73 38.45 1kkx h TYR 86 CO -1.01 -0.42 -0.97 0.93 -1.64 0.00 0.00 178.16 175.06 1kkx h GLU 87 N 0.06 0.22 -0.02 1.82 5.08 -0.99 -3.31 114.58 117.44 1kkx h GLU 87 Ca 0.81 -0.38 0.00 0.00 -1.00 0.00 0.00 59.36 58.79 1kkx h GLU 87 Cb 2.08 0.14 0.00 0.00 0.50 0.00 0.00 28.75 31.47 1kkx h GLU 87 CO -0.75 1.18 0.00 -2.13 -1.00 0.00 0.00 179.01 176.31 1kkx n ARG 88 N -4.13 1.05 -0.04 2.33 0.00 0.41 -4.07 116.66 112.21 1kkx n ARG 88 Ca -0.19 -0.08 -0.01 0.00 -0.00 0.00 0.00 57.85 57.57 1kkx n ARG 88 Cb 0.80 -1.04 -0.00 0.00 0.00 0.00 0.00 32.46 32.22 1kkx n ARG 88 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.63 178.88 1kkx h HIS 89 N 0.14 0.00 -0.78 -0.14 2.76 0.18 -3.39 115.15 113.91 1kkx h HIS 89 Ca 0.00 0.00 -0.42 0.00 -2.20 0.00 0.00 60.37 57.75 1kkx h HIS 89 Cb 0.03 0.00 -0.16 0.00 1.55 0.00 0.00 27.41 28.83 1kkx h HIS 89 CO 0.01 0.00 0.39 -1.33 -1.30 0.00 0.00 177.93 175.71 1kkx n MET 90 N -4.00 2.14 -0.07 5.26 2.81 -1.26 -3.44 117.12 118.57 1kkx n MET 90 Ca -0.01 -2.00 -0.09 0.00 -1.81 0.00 0.00 57.70 53.79 1kkx n MET 90 Cb 0.05 -1.92 -0.06 0.00 -0.71 0.00 0.00 33.22 30.58 1kkx n MET 90 CO 0.00 0.00 0.00 -0.89 1.51 0.00 0.00 175.97 176.59 1kkx n ILE 91 N 0.66 0.75 0.00 2.02 5.41 -1.26 -5.01 119.36 121.93 1kkx n ILE 91 Ca 0.41 -0.28 0.00 0.00 1.00 0.00 0.00 62.75 63.88 1kkx n ILE 91 Cb 0.58 -0.99 0.00 0.00 -0.71 0.00 0.00 39.64 38.52 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 -2.91 0.00 -3.73 4.38 7.64 -1.26 -5.02 113.62 112.72 1kkx n SER 92 Ca -0.23 0.00 -0.42 0.00 1.01 0.00 0.00 58.87 59.23 1kkx n SER 92 Cb 0.74 0.00 0.01 0.00 -1.01 0.00 0.00 64.21 63.95 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 -0.40 4.44 -2.55 1.43 6.02 -1.26 -5.00 117.38 120.06 1kkx n GLN 93 Ca 0.00 -3.94 -0.41 0.00 -0.01 0.00 0.00 57.00 52.65 1kkx n GLN 93 Cb 0.00 -2.66 -0.04 0.00 1.02 0.00 0.00 30.24 28.55 1kkx n GLN 93 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 1kkx s GLU 94 N -1.64 4.67 0.00 -1.09 2.02 -1.22 -4.24 118.70 117.19 1kkx s GLU 94 Ca 0.42 1.70 0.00 0.00 0.02 0.00 0.00 54.97 57.11 1kkx s GLU 94 Cb 0.13 -3.25 0.00 0.00 0.10 0.00 0.00 34.13 31.11 1kkx s GLU 94 CO -0.03 0.22 0.00 0.41 0.02 0.00 0.00 175.26 175.88 1kkx n GLY 95 N 1.62 1.18 2.31 -1.39 0.00 -1.26 -5.01 105.19 102.65 1kkx n GLY 95 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.13 4.13 -1.40 -0.61 5.41 -1.26 -4.57 119.36 120.93 1kkx n ILE 96 Ca 0.00 -2.86 -0.14 0.00 1.00 0.00 0.00 62.75 60.75 1kkx n ILE 96 Cb 0.00 -2.19 -0.06 0.00 -0.71 0.00 0.00 39.64 36.68 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 2.46 -1.42 -0.06 0.38 4.76 -1.26 -4.78 118.16 118.23 1kkx n LYS 97 Ca 0.62 0.97 -0.08 0.00 -2.87 0.00 0.00 58.31 56.96 1kkx n LYS 97 Cb 0.43 -5.27 -0.07 0.00 -1.84 0.00 0.00 35.03 28.28 1kkx n LYS 97 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 1kkx n GLU 98 N -1.67 1.03 -2.20 1.97 -0.58 -1.26 -4.71 120.64 113.21 1kkx n GLU 98 Ca -0.14 0.05 -0.14 0.00 -0.42 0.00 0.00 57.16 56.51 1kkx n GLU 98 Cb 0.57 -1.26 0.04 0.00 -0.57 0.00 0.00 31.44 30.22 1kkx n GLU 98 CO 0.00 0.00 0.00 0.25 -0.48 0.00 0.00 177.13 176.90 1kkx n THR 99 N -2.71 2.02 -2.19 2.62 -2.24 -1.26 -5.07 114.28 105.46 1kkx n THR 99 Ca -0.21 -3.64 -0.42 0.00 -2.27 0.00 0.00 64.05 57.51 1kkx n THR 99 Cb 0.78 -0.22 -0.03 0.00 -2.10 0.00 0.00 70.33 68.76 1kkx n THR 99 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 1kkx s GLN 100 N -3.54 4.29 -0.50 -0.78 -1.52 -1.26 -4.83 119.66 111.52 1kkx s GLN 100 Ca 0.42 2.03 0.06 0.00 -1.95 0.00 0.00 55.36 55.91 1kkx s GLN 100 Cb 0.38 -3.47 0.19 0.00 -0.22 0.00 0.00 33.01 29.89 1kkx s GLN 100 CO 0.00 -0.54 0.76 0.00 -0.25 0.00 0.00 175.29 175.26 1kkx s ALA 101 N 1.98 -2.30 0.00 6.09 0.00 -1.26 -4.97 121.76 121.29 1kkx s ALA 101 Ca 0.65 -0.32 0.00 0.00 0.00 0.00 0.00 51.96 52.29 1kkx s ALA 101 Cb -0.34 -2.74 0.00 0.00 0.00 0.00 0.00 23.12 20.04 1kkx s ALA 101 CO 0.28 -2.26 0.00 1.17 0.00 0.00 0.00 175.76 174.95 1kkx n LYS 102 N 2.96 0.00 0.00 0.00 3.00 -1.26 -5.03 118.16 117.84 1kkx n LYS 102 Ca 0.17 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.48 1kkx n LYS 102 Cb 0.57 -0.10 0.00 0.00 0.00 0.00 0.00 35.03 35.50 1kkx n LYS 102 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 1kkx n ARG 103 N -2.18 0.00 0.00 1.64 5.12 -1.26 -5.38 116.66 114.60 1kkx n ARG 103 Ca 0.00 0.00 0.15 0.00 -1.93 0.00 0.00 57.85 56.07 1kkx n ARG 103 Cb 0.00 -0.27 0.89 0.00 -1.16 0.00 0.00 32.46 31.93 1kkx n ARG 103 CO 0.00 0.00 0.00 -0.89 -1.93 0.00 0.00 177.63 174.81