#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 -5.26 -0.05 6.41 5.15 -1.26 -4.77 115.26 115.48 1kkx n ASN 4 Ca 0.00 0.00 -0.01 0.00 -0.60 0.00 0.00 54.58 53.97 1kkx n ASN 4 Cb 0.00 -2.80 -0.13 0.00 -0.53 0.00 0.00 39.78 36.32 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 0.05 1.02 -0.28 1.20 4.76 -1.26 -4.51 118.16 119.15 1kkx n LYS 5 Ca 0.00 -0.07 0.09 0.00 -2.87 0.00 0.00 58.31 55.46 1kkx n LYS 5 Cb 0.38 -1.41 0.25 0.00 -1.84 0.00 0.00 35.03 32.41 1kkx n LYS 5 CO 0.00 0.00 0.00 1.96 -1.37 0.00 0.00 177.40 177.99 1kkx h GLN 6 N 0.00 0.38 0.42 1.97 1.08 -2.01 -1.68 115.11 115.27 1kkx h GLN 6 Ca -0.25 -0.02 -0.01 0.00 -1.45 0.00 0.00 58.65 56.92 1kkx h GLN 6 Cb 1.47 -0.09 -0.01 0.00 -0.05 0.00 0.00 27.48 28.81 1kkx h GLN 6 CO 0.01 0.25 -0.30 1.88 -0.95 0.00 0.00 178.83 179.72 1kkx h TYR 7 N 0.39 -0.81 -0.94 2.96 0.05 -1.99 -1.82 116.97 114.82 1kkx h TYR 7 Ca 0.49 -0.00 0.27 0.00 0.05 0.00 0.00 58.73 59.54 1kkx h TYR 7 Cb 0.86 0.30 -0.04 0.00 1.01 0.00 0.00 36.73 38.86 1kkx h TYR 7 CO -0.18 -0.45 0.79 0.93 -1.05 0.00 0.00 178.16 178.20 1kkx h GLU 8 N -0.71 0.00 0.41 4.88 3.07 -1.56 -0.03 114.58 120.63 1kkx h GLU 8 Ca -0.04 0.00 -0.02 0.00 -0.50 0.00 0.00 59.36 58.80 1kkx h GLU 8 Cb 0.61 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.52 1kkx h GLU 8 CO 0.01 0.00 -0.20 -0.07 -1.40 0.00 0.00 179.01 177.35 1kkx h LEU 9 N 0.00 -0.47 -1.64 1.33 3.38 -0.98 -2.98 115.31 113.95 1kkx h LEU 9 Ca 0.45 0.02 0.10 0.00 0.09 0.00 0.00 57.88 58.53 1kkx h LEU 9 Cb 2.03 0.12 -0.04 0.00 0.09 0.00 0.00 40.66 42.86 1kkx h LEU 9 CO -0.00 -0.23 0.41 2.19 0.09 0.00 0.00 178.44 180.89 1kkx h PHE 10 N -0.76 0.43 -0.06 1.13 -5.15 -1.21 -2.78 116.94 108.54 1kkx h PHE 10 Ca -0.06 0.01 0.01 0.00 -0.20 0.00 0.00 57.97 57.74 1kkx h PHE 10 Cb 0.42 -0.14 -0.02 0.00 0.22 0.00 0.00 35.95 36.43 1kkx h PHE 10 CO 0.06 0.20 -0.19 1.98 -2.00 0.00 0.00 178.31 178.37 1kkx h MET 11 N 0.40 -0.18 -0.33 6.09 4.05 -1.00 0.61 114.93 124.57 1kkx h MET 11 Ca 0.28 0.01 0.10 0.00 -0.28 0.00 0.00 59.70 59.81 1kkx h MET 11 Cb 0.57 0.04 -0.01 0.00 -0.80 0.00 0.00 31.60 31.39 1kkx h MET 11 CO -0.08 -0.12 0.37 0.87 0.23 0.00 0.00 176.91 178.18 1kkx h LYS 12 N -0.19 0.00 0.29 0.39 1.57 -1.35 -1.99 116.57 115.29 1kkx h LYS 12 Ca 0.01 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 1kkx h LYS 12 Cb 0.23 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.54 1kkx h LYS 12 CO -0.16 0.00 -0.14 0.77 -0.57 0.00 0.00 179.45 179.35 1kkx h SER 13 N 0.00 -0.33 0.24 0.86 0.02 -0.41 -3.05 113.55 110.88 1kkx h SER 13 Ca 0.16 -0.16 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1kkx h SER 13 Cb 0.90 0.08 -0.03 0.00 0.14 0.00 0.00 62.40 63.49 1kkx h SER 13 CO -0.00 0.16 -0.44 0.25 -1.14 0.00 0.00 176.83 175.65 1kkx h LEU 14 N -1.00 -1.28 -0.59 5.07 7.12 0.78 -2.76 115.31 122.65 1kkx h LEU 14 Ca -0.04 0.12 0.09 0.00 0.13 0.00 0.00 57.88 58.19 1kkx h LEU 14 Cb 0.46 0.45 -0.11 0.00 -0.53 0.00 0.00 40.66 40.94 1kkx h LEU 14 CO 0.06 -0.51 -0.41 0.16 -0.13 0.00 0.00 178.44 177.62 1kkx h ILE 15 N -0.73 0.11 -0.89 4.05 3.07 -1.61 1.32 117.51 122.83 1kkx h ILE 15 Ca -0.03 0.00 0.26 0.00 1.55 0.00 0.00 64.86 66.64 1kkx h ILE 15 Cb 0.68 0.11 -0.04 0.00 -0.27 0.00 0.00 36.82 37.31 1kkx h ILE 15 CO -0.17 0.00 0.83 -0.08 -1.05 0.00 0.00 178.15 177.68 1kkx h GLU 16 N -0.20 0.00 0.18 0.16 4.22 -1.41 0.50 114.58 118.03 1kkx h GLU 16 Ca 0.20 0.00 -0.30 0.00 0.08 0.00 0.00 59.36 59.33 1kkx h GLU 16 Cb 0.56 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.83 1kkx h GLU 16 CO -0.69 0.00 -1.46 -0.97 -2.18 0.00 0.00 179.01 173.71 1kkx h ASN 17 N 0.00 0.59 -0.44 1.04 -1.24 0.19 -2.28 115.58 113.44 1kkx h ASN 17 Ca 0.42 -0.92 -0.00 0.00 0.71 0.00 0.00 56.30 56.51 1kkx h ASN 17 Cb 2.07 -0.19 -0.02 0.00 0.73 0.00 0.00 38.32 40.91 1kkx h ASN 17 CO -0.00 1.67 0.27 0.00 -1.29 0.00 0.00 177.43 178.07 1kkx h LYS 19 N 0.58 0.00 0.00 0.00 1.57 -1.16 1.22 116.57 118.78 1kkx h LYS 19 Ca 0.16 0.00 -0.16 0.00 -1.87 0.00 0.00 60.65 58.78 1kkx h LYS 19 Cb -0.00 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 1kkx h LYS 19 CO -0.03 0.17 -1.67 0.36 -0.57 0.00 0.00 179.45 177.71 1kkx n LYS 20 N -3.22 0.64 -0.18 3.15 -0.00 -0.80 -3.84 118.16 113.91 1kkx n LYS 20 Ca 0.02 0.09 0.05 0.00 -0.00 0.00 0.00 58.31 58.46 1kkx n LYS 20 Cb 0.49 -1.70 0.14 0.00 -0.00 0.00 0.00 35.03 33.96 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 -2.72 1.83 -2.39 -1.58 0.00 0.57 -4.88 116.66 107.48 1kkx n ARG 21 Ca -0.12 -1.12 -0.07 0.00 -0.00 0.00 0.00 57.85 56.54 1kkx n ARG 21 Cb 0.82 -1.32 0.03 0.00 0.00 0.00 0.00 32.46 32.00 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 0.37 -3.41 -3.72 6.15 5.15 -1.17 -4.22 115.26 114.40 1kkx n ASN 22 Ca 0.10 -0.30 -0.22 0.00 -0.60 0.00 0.00 54.58 53.56 1kkx n ASN 22 Cb 0.31 -2.58 0.00 0.00 -0.53 0.00 0.00 39.78 36.98 1kkx n ASN 22 CO 0.00 0.00 0.00 0.23 1.40 0.00 0.00 177.26 178.89 1kkx n MET 23 N -2.30 -1.48 0.00 1.20 2.81 0.42 -4.78 117.12 112.98 1kkx n MET 23 Ca -0.06 0.82 0.00 0.00 -1.81 0.00 0.00 57.70 56.64 1kkx n MET 23 Cb 0.56 -2.70 0.00 0.00 -0.71 0.00 0.00 33.22 30.37 1kkx n MET 23 CO 0.00 0.00 0.00 -0.35 1.51 0.00 0.00 175.97 177.13 1kkx n PRO 24 N -2.62 0.81 -3.58 0.03 -0.04 -1.23 -4.60 135.00 123.78 1kkx n PRO 24 Ca -0.28 0.00 0.03 0.00 -0.04 0.00 0.00 63.50 63.21 1kkx n PRO 24 Cb 0.67 -1.23 -0.06 0.00 -0.04 0.00 0.00 33.50 32.85 1kkx n PRO 24 CO 0.00 0.00 0.00 -1.17 -0.04 0.00 0.00 175.50 174.29 1kkx s LEU 25 N 0.00 -0.03 0.32 1.53 2.96 -1.26 -4.38 118.68 117.83 1kkx s LEU 25 Ca 0.00 0.04 0.02 0.00 -0.22 0.00 0.00 54.13 53.97 1kkx s LEU 25 Cb 0.00 1.04 0.55 0.00 0.50 0.00 0.00 46.19 48.28 1kkx s LEU 25 CO 0.00 -0.01 1.89 1.56 -1.32 0.00 0.00 176.35 178.47 1kkx h GLN 26 N 5.35 0.68 -0.48 1.98 4.20 -1.98 -3.44 115.11 121.43 1kkx h GLN 26 Ca -0.24 -0.12 0.24 0.00 0.06 0.00 0.00 58.65 58.59 1kkx h GLN 26 Cb 1.15 -0.11 -0.29 0.00 0.30 0.00 0.00 27.48 28.52 1kkx h GLN 26 CO 0.21 0.61 0.60 -1.12 -0.67 0.00 0.00 178.83 178.46 1kkx s SER 27 N -6.64 -0.08 -0.04 1.46 0.01 -1.26 -5.13 113.70 102.02 1kkx s SER 27 Ca -0.09 0.12 -0.36 0.00 1.31 0.00 0.00 55.95 56.93 1kkx s SER 27 Cb 0.16 1.08 -0.18 0.00 0.21 0.00 0.00 66.02 67.29 1kkx s SER 27 CO 0.78 -0.02 1.00 -0.38 0.41 0.00 0.00 173.24 175.02 1kkx n ILE 28 N 4.06 0.00 0.90 1.44 -0.00 -1.26 -4.77 119.36 119.72 1kkx n ILE 28 Ca -0.10 0.00 0.00 0.00 -0.00 0.00 0.00 62.75 62.65 1kkx n ILE 28 Cb 0.56 -0.04 0.00 0.00 -0.00 0.00 0.00 39.64 40.16 1kkx n ILE 28 CO 0.00 0.00 0.00 -2.65 -0.00 0.00 0.00 176.55 173.90 1kkx n PRO 29 N 1.53 0.90 -2.40 0.38 -0.02 -1.26 -4.89 135.00 129.23 1kkx n PRO 29 Ca 0.19 0.00 -0.01 0.00 -2.02 0.00 0.00 63.50 61.66 1kkx n PRO 29 Cb 0.06 -1.35 0.00 0.00 -0.02 0.00 0.00 33.50 32.19 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 0.18 -0.06 -3.16 -0.52 1.02 -1.26 -4.78 120.64 112.05 1kkx n GLU 30 Ca 0.00 0.03 -0.45 0.00 -0.02 0.00 0.00 57.16 56.71 1kkx n GLU 30 Cb 0.28 -0.08 -0.03 0.00 -0.02 0.00 0.00 31.44 31.59 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 -1.84 5.13 0.00 -3.67 1.09 -1.26 -4.50 121.20 116.15 1kkx s ILE 31 Ca 0.00 -1.73 0.00 0.00 -1.10 0.00 0.00 60.65 57.82 1kkx s ILE 31 Cb -0.00 -4.54 0.00 0.00 -1.06 0.00 0.00 42.46 36.86 1kkx s ILE 31 CO 0.03 -1.16 0.00 0.61 -0.10 0.00 0.00 174.94 174.32 1kkx n GLY 32 N 4.84 -0.84 0.04 6.18 0.00 -1.26 -4.75 105.19 109.39 1kkx n GLY 32 Ca 0.07 0.38 0.00 0.00 0.00 0.00 0.00 46.02 46.47 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 0.00 0.00 -2.85 1.61 5.03 -1.26 -4.84 115.26 112.95 1kkx n ASN 33 Ca 0.00 0.00 -0.11 0.00 0.87 0.00 0.00 54.58 55.34 1kkx n ASN 33 Cb 0.00 0.01 0.09 0.00 -1.02 0.00 0.00 39.78 38.86 1kkx n ASN 33 CO 0.00 0.00 0.00 -2.11 -1.83 0.00 0.00 177.26 173.32 1kkx n ARG 34 N -0.71 -1.37 -1.78 3.52 -4.01 -1.26 -4.89 116.66 106.17 1kkx n ARG 34 Ca 0.00 -0.71 -0.43 0.00 -1.04 0.00 0.00 57.85 55.67 1kkx n ARG 34 Cb 0.00 -0.59 -0.03 0.00 -3.04 0.00 0.00 32.46 28.80 1kkx n ARG 34 CO 0.00 0.00 0.00 0.21 -3.04 0.00 0.00 177.63 174.80 1kkx s LYS 35 N -4.01 3.35 0.53 2.89 2.20 -1.26 -4.68 119.74 118.75 1kkx s LYS 35 Ca 0.28 1.88 0.00 0.00 -0.36 0.00 0.00 55.97 57.77 1kkx s LYS 35 Cb -0.02 -4.27 0.00 0.00 -1.51 0.00 0.00 37.83 32.03 1kkx s LYS 35 CO 0.21 -1.85 0.00 -0.89 -0.36 0.00 0.00 175.35 172.46 1kkx n ILE 36 N 7.32 -1.34 -2.00 5.43 5.41 -1.26 -5.00 119.36 127.92 1kkx n ILE 36 Ca 0.26 0.96 -0.00 0.00 1.00 0.00 0.00 62.75 64.96 1kkx n ILE 36 Cb 0.45 -1.50 0.00 0.00 -0.71 0.00 0.00 39.64 37.88 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 -3.67 -0.04 0.00 4.38 5.15 -1.26 -4.91 115.26 114.91 1kkx n ASN 37 Ca -0.06 -0.55 0.08 0.00 -0.60 0.00 0.00 54.58 53.46 1kkx n ASN 37 Cb 0.53 0.02 0.38 0.00 -0.53 0.00 0.00 39.78 40.18 1kkx n ASN 37 CO 0.00 0.00 0.00 0.18 1.40 0.00 0.00 177.26 178.84 1kkx n LEU 38 N -0.03 0.00 -0.02 1.20 4.77 -1.26 -2.95 117.00 118.72 1kkx n LEU 38 Ca -0.01 0.44 -0.15 0.00 -0.03 0.00 0.00 56.01 56.27 1kkx n LEU 38 Cb 0.39 -0.44 -0.14 0.00 -2.33 0.00 0.00 43.42 40.89 1kkx n LEU 38 CO -0.01 -0.18 -0.72 0.49 -1.33 0.00 0.00 177.39 175.64 1kkx n PHE 39 N -1.44 1.02 0.00 -1.77 3.01 -1.26 -3.39 117.46 113.63 1kkx n PHE 39 Ca 0.05 0.28 0.00 0.00 1.01 0.00 0.00 57.45 58.80 1kkx n PHE 39 Cb 0.18 -1.16 0.00 0.00 -0.01 0.00 0.00 39.48 38.49 1kkx n PHE 39 CO 0.00 0.00 0.00 0.98 1.01 0.00 0.00 176.76 178.75 1kkx n TYR 40 N -3.24 0.00 -0.32 1.38 4.19 -1.15 0.11 117.16 118.13 1kkx n TYR 40 Ca -0.26 0.00 0.34 0.00 3.31 0.00 0.00 57.90 61.29 1kkx n TYR 40 Cb 1.05 -0.31 0.73 0.00 0.49 0.00 0.00 39.34 41.30 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 0.04 -0.06 2.98 -0.00 -1.80 1.12 115.31 117.59 1kkx h LEU 41 Ca 0.00 0.01 -0.01 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 0.01 0.02 0.22 -0.00 0.00 0.00 178.44 178.68 1kkx h TYR 42 N 0.04 0.10 -1.50 0.17 3.20 -1.45 -1.69 116.97 115.83 1kkx h TYR 42 Ca 0.57 -0.01 0.44 0.00 3.14 0.00 0.00 58.73 62.87 1kkx h TYR 42 Cb 2.21 -0.03 -0.06 0.00 1.54 0.00 0.00 36.73 40.39 1kkx h TYR 42 CO -0.00 0.27 1.15 0.52 -1.64 0.00 0.00 178.16 178.46 1kkx h MET 43 N -0.11 0.00 0.17 1.82 2.86 0.89 1.32 114.93 121.88 1kkx h MET 43 Ca 0.02 0.00 -0.30 0.00 -2.06 0.00 0.00 59.70 57.36 1kkx h MET 43 Cb 0.22 0.00 0.01 0.00 0.06 0.00 0.00 31.60 31.90 1kkx h MET 43 CO -0.00 0.00 -1.35 -0.07 1.06 0.00 0.00 176.91 176.55 1kkx h LEU 44 N 0.00 0.55 -2.35 1.22 3.38 -1.16 -3.22 115.31 113.73 1kkx h LEU 44 Ca 0.71 -0.61 0.03 0.00 0.09 0.00 0.00 57.88 58.11 1kkx h LEU 44 Cb 3.00 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 43.57 1kkx h LEU 44 CO -0.01 1.48 0.17 1.62 0.09 0.00 0.00 178.44 181.79 1kkx h VAL 45 N 0.10 0.30 -1.05 1.22 3.04 0.21 0.13 116.25 120.20 1kkx h VAL 45 Ca -0.18 0.00 0.30 0.00 -1.01 0.00 0.00 66.70 65.81 1kkx h VAL 45 Cb 2.04 0.85 -0.04 0.00 -2.01 0.00 0.00 31.29 32.13 1kkx h VAL 45 CO 0.22 0.00 0.79 1.56 -1.01 0.00 0.00 177.57 179.13 1kkx h GLN 46 N 0.00 0.00 -0.82 4.17 4.20 -1.49 1.23 115.11 122.40 1kkx h GLN 46 Ca 0.05 0.00 0.20 0.00 0.06 0.00 0.00 58.65 58.96 1kkx h GLN 46 Cb 0.40 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 28.13 1kkx h GLN 46 CO -0.00 0.00 0.56 -0.22 -0.67 0.00 0.00 178.83 178.50 1kkx h LYS 47 N 0.00 0.26 0.00 1.46 1.63 -0.96 -2.82 116.57 116.13 1kkx h LYS 47 Ca 0.50 -0.02 -0.31 0.00 -0.85 0.00 0.00 60.65 59.97 1kkx h LYS 47 Cb 2.07 -0.06 -0.05 0.00 -0.60 0.00 0.00 32.23 33.59 1kkx h LYS 47 CO -0.01 0.17 -2.13 0.34 -3.45 0.00 0.00 179.45 174.38 1kkx n PHE 48 N -4.43 0.00 0.00 1.91 -0.00 0.38 -5.00 117.46 110.32 1kkx n PHE 48 Ca 0.17 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.62 1kkx n PHE 48 Cb 0.71 -0.75 0.00 0.00 -0.00 0.00 0.00 39.48 39.45 1kkx n PHE 48 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 1kkx n GLY 49 N 2.25 2.25 3.30 7.13 0.00 0.12 -4.92 105.19 115.33 1kkx n GLY 49 Ca -0.37 -0.20 -0.46 0.00 0.00 0.00 0.00 46.02 44.99 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 -0.79 2.32 0.15 -0.02 0.00 -1.26 -4.89 107.32 102.83 1kkx s GLY 50 Ca 0.00 -2.86 -0.31 0.00 0.00 0.00 0.00 44.72 41.55 1kkx s GLY 50 CO 0.00 1.21 1.54 0.00 0.00 0.00 0.00 173.10 175.86 1kkx h ALA 51 N 8.37 -0.59 0.00 3.20 0.00 -1.91 1.20 119.26 129.53 1kkx h ALA 51 Ca -0.13 0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1kkx h ALA 51 Cb 1.07 1.28 0.00 0.00 0.00 0.00 0.00 17.79 20.14 1kkx h ALA 51 CO 0.91 -0.98 0.06 -3.47 0.00 0.00 0.00 179.25 175.76 1kkx n ASP 52 N -5.30 0.52 -0.04 0.00 2.03 -1.26 0.12 116.55 112.63 1kkx n ASP 52 Ca 0.01 0.73 -0.10 0.00 0.52 0.00 0.00 54.79 55.94 1kkx n ASP 52 Cb 0.29 -0.78 -0.14 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 -2.22 0.65 0.05 -0.67 7.27 0.37 -4.09 117.38 118.73 1kkx n GLN 53 Ca -0.01 0.23 0.12 0.00 0.07 0.00 0.00 57.00 57.40 1kkx n GLN 53 Cb 0.09 -1.72 0.11 0.00 2.41 0.00 0.00 30.24 31.13 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 -3.02 0.30 0.31 1.69 3.14 0.14 -4.08 118.33 116.80 1kkx n VAL 54 Ca -0.22 -0.27 0.19 0.00 -2.96 0.00 0.00 64.34 61.07 1kkx n VAL 54 Cb 1.07 -0.02 1.04 0.00 -1.06 0.00 0.00 33.84 34.87 1kkx n VAL 54 CO 0.00 0.00 0.00 0.74 -6.46 0.00 0.00 176.83 171.11 1kkx h THR 55 N 0.00 0.26 -0.52 1.55 2.02 0.83 -2.84 112.91 114.21 1kkx h THR 55 Ca 0.00 0.00 -0.33 0.00 0.77 0.00 0.00 66.41 66.85 1kkx h THR 55 Cb 0.75 0.96 -0.41 0.00 -1.74 0.00 0.00 68.15 67.72 1kkx h THR 55 CO 0.00 0.00 -1.03 -2.11 0.37 0.00 0.00 175.52 172.75 1kkx n ARG 56 N -3.46 2.29 -1.91 6.66 0.00 -1.26 -4.48 116.66 114.51 1kkx n ARG 56 Ca -0.02 -3.70 0.00 0.00 -0.00 0.00 0.00 57.85 54.12 1kkx n ARG 56 Cb 0.12 -1.80 0.00 0.00 -0.00 0.00 0.00 32.46 30.77 1kkx n ARG 56 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.63 175.26 1kkx n THR 57 N -0.63 0.00 0.11 8.89 5.66 -1.07 -5.05 114.28 122.20 1kkx n THR 57 Ca 0.18 0.00 -0.18 0.00 -3.05 0.00 0.00 64.05 61.00 1kkx n THR 57 Cb 0.85 0.00 -0.14 0.00 -1.55 0.00 0.00 70.33 69.49 1kkx n THR 57 CO 0.00 0.00 0.00 1.56 -3.05 0.00 0.00 175.07 173.58 1kkx h GLN 58 N 0.00 0.36 0.00 1.09 4.20 -1.94 -3.14 115.11 115.68 1kkx h GLN 58 Ca 0.00 -0.60 0.00 0.00 0.06 0.00 0.00 58.65 58.11 1kkx h GLN 58 Cb 0.00 0.22 0.00 0.00 0.30 0.00 0.00 27.48 28.00 1kkx h GLN 58 CO 0.00 1.28 0.04 1.96 -0.67 0.00 0.00 178.83 181.44 1kkx h GLN 59 N 0.11 0.00 0.18 1.46 1.08 -1.97 -0.45 115.11 115.52 1kkx h GLN 59 Ca -0.17 0.00 -0.33 0.00 -1.45 0.00 0.00 58.65 56.71 1kkx h GLN 59 Cb 2.00 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 29.44 1kkx h GLN 59 CO 0.22 0.00 -1.56 2.35 -0.95 0.00 0.00 178.83 178.89 1kkx h TRP 60 N 0.00 0.68 -0.36 2.96 -0.00 -1.68 -2.89 115.95 114.66 1kkx h TRP 60 Ca 0.00 -0.50 0.10 0.00 -0.00 0.00 0.00 58.89 58.49 1kkx h TRP 60 Cb 0.08 -0.03 -0.01 0.00 -0.00 0.00 0.00 29.16 29.20 1kkx h TRP 60 CO 0.00 1.52 0.40 1.03 -0.00 0.00 0.00 178.44 181.39 1kkx h SER 61 N 0.10 0.00 0.17 2.65 0.87 -1.17 0.42 113.55 116.59 1kkx h SER 61 Ca -0.27 0.00 -0.35 0.00 -1.23 0.00 0.00 61.79 59.94 1kkx h SER 61 Cb 2.08 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 64.04 1kkx h SER 61 CO 0.20 0.00 -1.79 0.00 -0.53 0.00 0.00 176.83 174.71 1kkx h MET 62 N 0.00 0.36 0.00 2.24 -0.00 -1.59 -2.68 114.93 113.26 1kkx h MET 62 Ca 0.17 -0.61 0.00 0.00 -0.00 0.00 0.00 59.70 59.25 1kkx h MET 62 Cb 0.97 0.23 0.00 0.00 -0.00 0.00 0.00 31.60 32.80 1kkx h MET 62 CO -0.00 1.29 0.00 0.28 -0.00 0.00 0.00 176.91 178.48 1kkx n VAL 63 N -3.59 0.00 -0.35 -0.10 0.31 0.63 0.12 118.33 115.35 1kkx n VAL 63 Ca -0.26 1.13 0.06 0.00 -0.01 0.00 0.00 64.34 65.25 1kkx n VAL 63 Cb 1.06 -2.11 0.13 0.00 -0.91 0.00 0.00 33.84 32.01 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 -1.00 0.22 0.08 3.52 0.00 0.11 0.41 120.51 123.86 1kkx n ALA 64 Ca 0.00 1.05 -0.04 0.00 0.00 0.00 0.00 53.44 54.46 1kkx n ALA 64 Cb 0.00 -0.63 0.18 0.00 0.00 0.00 0.00 19.45 19.00 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 0.28 -0.15 0.00 -0.00 -1.46 0.14 115.11 113.92 1kkx h GLN 65 Ca 0.46 -0.15 0.03 0.00 -0.00 0.00 0.00 58.65 58.99 1kkx h GLN 65 Cb 0.70 0.01 -0.06 0.00 -0.00 0.00 0.00 27.48 28.12 1kkx h GLN 65 CO -0.99 0.69 -0.52 -0.09 -0.00 0.00 0.00 178.83 177.93 1kkx h ARG 66 N 0.23 -0.52 0.00 0.06 9.65 0.58 0.11 114.38 124.50 1kkx h ARG 66 Ca 0.01 0.04 0.00 0.00 -1.10 0.00 0.00 59.98 58.93 1kkx h ARG 66 Cb 0.91 0.12 0.00 0.00 -1.39 0.00 0.00 29.97 29.60 1kkx h ARG 66 CO 0.07 -0.35 0.00 1.37 2.80 0.00 0.00 179.97 183.87 1kkx h LEU 67 N -0.54 0.00 -2.21 3.80 8.10 -1.59 -3.47 115.31 119.41 1kkx h LEU 67 Ca 0.03 0.00 0.00 0.00 0.11 0.00 0.00 57.88 58.02 1kkx h LEU 67 Cb 0.64 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.86 1kkx h LEU 67 CO -0.43 0.00 0.00 1.67 -4.11 0.00 0.00 178.44 175.57 1kkx n GLN 68 N -2.47 0.00 -0.05 0.17 7.27 0.39 -4.01 117.38 118.68 1kkx n GLN 68 Ca 0.03 0.00 -0.06 0.00 0.07 0.00 0.00 57.00 57.04 1kkx n GLN 68 Cb 0.31 -1.91 -0.06 0.00 2.41 0.00 0.00 30.24 30.99 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 -1.10 0.63 -2.71 1.69 0.13 0.44 -4.86 119.36 113.58 1kkx n ILE 69 Ca 0.00 -0.33 -0.17 0.00 -1.10 0.00 0.00 62.75 61.15 1kkx n ILE 69 Cb 0.46 -0.82 -0.00 0.00 -0.84 0.00 0.00 39.64 38.44 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 -2.52 -4.39 -3.19 9.51 2.88 -1.18 -4.88 113.62 109.85 1kkx n SER 70 Ca -0.17 -0.02 -0.23 0.00 -1.33 0.00 0.00 58.87 57.13 1kkx n SER 70 Cb 0.76 -3.67 -0.05 0.00 -0.75 0.00 0.00 64.21 60.50 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 -2.03 1.51 -0.48 -3.46 -0.08 -1.26 -4.97 116.55 105.79 1kkx n ASP 71 Ca -0.13 -3.05 0.37 0.00 -1.51 0.00 0.00 54.79 50.47 1kkx n ASP 71 Cb 0.61 -0.63 0.59 0.00 2.34 0.00 0.00 41.12 44.03 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 0.68 0.19 -0.13 -0.67 0.18 -1.26 0.24 117.16 116.40 1kkx n TYR 72 Ca 0.25 0.20 -0.13 0.00 1.88 0.00 0.00 57.90 60.10 1kkx n TYR 72 Cb 0.54 -0.58 -0.02 0.00 -0.38 0.00 0.00 39.34 38.90 1kkx n TYR 72 CO 0.00 0.00 0.00 -0.56 -2.08 0.00 0.00 176.86 174.22 1kkx h GLN 73 N 0.00 0.91 0.00 -3.48 -0.00 -1.93 -2.48 115.11 108.13 1kkx h GLN 73 Ca 0.70 -0.45 -0.07 0.00 -0.00 0.00 0.00 58.65 58.83 1kkx h GLN 73 Cb 2.62 0.00 -0.01 0.00 -0.00 0.00 0.00 27.48 30.09 1kkx h GLN 73 CO -0.13 1.11 -0.32 0.37 -0.00 0.00 0.00 178.83 179.86 1kkx h GLN 74 N 0.73 0.00 0.00 0.06 5.75 0.27 -2.76 115.11 119.16 1kkx h GLN 74 Ca 0.07 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.57 1kkx h GLN 74 Cb 0.91 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.46 1kkx h GLN 74 CO 0.08 0.32 0.00 1.28 -2.65 0.00 0.00 178.83 177.86 1kkx n LEU 75 N -3.96 0.00 0.21 -2.39 7.99 -0.84 -1.14 117.00 116.87 1kkx n LEU 75 Ca -0.02 0.90 0.12 0.00 -0.01 0.00 0.00 56.01 57.00 1kkx n LEU 75 Cb 0.38 -0.40 0.64 0.00 -0.11 0.00 0.00 43.42 43.94 1kkx n LEU 75 CO 0.37 -0.40 0.90 -0.08 -1.51 0.00 0.00 177.39 176.68 1kkx h GLU 76 N 0.00 0.00 0.00 3.23 4.81 -1.58 2.72 114.58 123.76 1kkx h GLU 76 Ca 0.00 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 1kkx h GLU 76 Cb 0.00 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.38 1kkx h GLU 76 CO 0.00 0.00 -0.15 1.03 -0.73 0.00 0.00 179.01 179.16 1kkx h SER 77 N 0.00 0.00 0.15 1.04 0.87 -0.83 2.36 113.55 117.15 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 0.22 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.19 1kkx h SER 77 CO 0.00 0.15 -0.07 0.16 -0.53 0.00 0.00 176.83 176.53 1kkx h ILE 78 N 0.00 0.75 0.22 2.23 3.07 0.64 -0.68 117.51 123.73 1kkx h ILE 78 Ca -0.00 -1.17 -0.01 0.00 1.55 0.00 0.00 64.86 65.23 1kkx h ILE 78 Cb 0.42 1.29 0.00 0.00 -0.27 0.00 0.00 36.82 38.26 1kkx h ILE 78 CO 0.02 0.21 -0.11 0.22 -1.05 0.00 0.00 178.15 177.44 1kkx h TYR 79 N -0.92 -0.27 0.01 0.16 5.03 -0.96 -3.01 116.97 117.00 1kkx h TYR 79 Ca -0.02 -0.01 -0.03 0.00 2.58 0.00 0.00 58.73 61.25 1kkx h TYR 79 Cb 0.50 0.09 0.00 0.00 1.55 0.00 0.00 36.73 38.87 1kkx h TYR 79 CO 0.08 0.08 -0.12 0.35 -1.32 0.00 0.00 178.16 177.23 1kkx h PHE 80 N -0.95 0.11 0.00 -3.82 3.57 0.38 1.11 116.94 117.35 1kkx h PHE 80 Ca -0.03 -0.06 -0.12 0.00 3.53 0.00 0.00 57.97 61.29 1kkx h PHE 80 Cb 0.47 -0.01 -0.02 0.00 2.79 0.00 0.00 35.95 39.19 1kkx h PHE 80 CO 0.06 0.91 -0.55 0.00 -2.23 0.00 0.00 178.31 176.49 1kkx h ARG 81 N -0.72 0.00 0.00 1.11 -0.00 -0.54 -2.95 114.38 111.28 1kkx h ARG 81 Ca -0.02 0.00 -0.35 0.00 -0.50 0.00 0.00 59.98 59.11 1kkx h ARG 81 Cb 0.94 0.00 -0.07 0.00 0.00 0.00 0.00 29.97 30.85 1kkx h ARG 81 CO 0.02 0.55 -2.32 -0.89 0.00 0.00 0.00 179.97 177.33 1kkx n ILE 82 N -3.27 1.33 -2.72 2.04 5.41 -0.41 -4.32 119.36 117.41 1kkx n ILE 82 Ca 0.02 -0.73 -0.08 0.00 1.00 0.00 0.00 62.75 62.95 1kkx n ILE 82 Cb 0.74 -0.72 0.09 0.00 -0.71 0.00 0.00 39.64 39.04 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 -2.84 -2.24 0.00 1.39 -0.00 -1.11 -4.32 117.00 107.88 1kkx n LEU 83 Ca -0.34 -3.58 0.00 0.00 -0.00 0.00 0.00 56.01 52.09 1kkx n LEU 83 Cb 1.08 0.85 0.00 0.00 -0.00 0.00 0.00 43.42 45.34 1kkx n LEU 83 CO 0.36 2.03 0.40 -0.11 -0.00 0.00 0.00 177.39 180.07 1kkx n LEU 84 N 0.26 0.00 -0.49 1.47 7.94 0.38 -2.68 117.00 123.88 1kkx n LEU 84 Ca 0.04 0.80 0.41 0.00 -1.11 0.00 0.00 56.01 56.15 1kkx n LEU 84 Cb 0.72 -0.30 0.68 0.00 0.53 0.00 0.00 43.42 45.05 1kkx n LEU 84 CO 0.02 -0.30 1.22 -0.81 -1.11 0.00 0.00 177.39 176.42 1kkx n PRO 85 N -1.61 -0.03 0.00 1.96 -0.04 -1.26 -2.08 135.00 131.93 1kkx n PRO 85 Ca 0.00 1.20 0.00 0.00 -0.04 0.00 0.00 63.50 64.66 1kkx n PRO 85 Cb 0.00 -2.41 0.00 0.00 -0.04 0.00 0.00 33.50 31.05 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 -4.55 0.00 -0.57 0.54 4.19 -1.09 0.19 117.16 115.87 1kkx n TYR 86 Ca 0.40 0.00 0.45 0.00 3.31 0.00 0.00 57.90 62.06 1kkx n TYR 86 Cb 1.59 0.00 0.73 0.00 0.49 0.00 0.00 39.34 42.15 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 -0.43 -0.02 -0.08 2.98 1.02 -1.10 0.17 120.64 123.18 1kkx n GLU 87 Ca 0.00 1.19 -0.08 0.00 -0.02 0.00 0.00 57.16 58.24 1kkx n GLU 87 Cb 0.00 -2.48 -0.03 0.00 -0.02 0.00 0.00 31.44 28.90 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 -4.41 0.48 0.00 3.49 0.00 -0.89 -4.57 116.66 110.77 1kkx n ARG 88 Ca 0.42 0.51 0.14 0.00 -0.00 0.00 0.00 57.85 58.91 1kkx n ARG 88 Cb 1.74 -1.68 0.49 0.00 0.00 0.00 0.00 32.46 33.02 1kkx n ARG 88 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.63 178.35 1kkx n HIS 89 N -4.57 0.00 1.19 -0.14 8.25 0.51 -3.91 115.22 116.56 1kkx n HIS 89 Ca -0.13 0.00 0.13 0.00 -0.26 0.00 0.00 57.72 57.46 1kkx n HIS 89 Cb 0.37 -0.02 0.34 0.00 1.12 0.00 0.00 29.99 31.80 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 0.09 0.67 0.00 -0.41 0.00 0.46 -4.48 117.12 113.46 1kkx n MET 90 Ca 0.18 -0.40 0.00 0.00 0.00 0.00 0.00 57.70 57.48 1kkx n MET 90 Cb 0.36 -1.49 0.00 0.00 0.00 0.00 0.00 33.22 32.09 1kkx n MET 90 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 175.97 175.08 1kkx n ILE 91 N -0.82 0.00 -0.47 3.17 2.08 -1.25 -4.81 119.36 117.26 1kkx n ILE 91 Ca 0.11 1.15 0.00 0.00 0.56 0.00 0.00 62.75 64.57 1kkx n ILE 91 Cb 0.35 -2.02 0.00 0.00 -0.75 0.00 0.00 39.64 37.22 1kkx n ILE 91 CO 0.00 0.00 0.00 -1.20 0.56 0.00 0.00 176.55 175.91 1kkx n SER 92 N -1.11 0.00 -3.50 4.38 7.64 -1.26 -3.53 113.62 116.24 1kkx n SER 92 Ca 0.00 0.00 -0.26 0.00 1.01 0.00 0.00 58.87 59.62 1kkx n SER 92 Cb 0.00 -1.11 0.01 0.00 -1.01 0.00 0.00 64.21 62.10 1kkx n SER 92 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1kkx n GLN 93 N -2.00 -4.42 -0.60 1.43 6.02 -1.26 -4.92 117.38 111.63 1kkx n GLN 93 Ca 0.00 0.60 -0.31 0.00 -0.01 0.00 0.00 57.00 57.28 1kkx n GLN 93 Cb 0.00 -5.41 0.20 0.00 1.02 0.00 0.00 30.24 26.06 1kkx n GLN 93 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 1kkx n GLU 94 N -4.13 -1.88 0.00 -1.09 1.02 -1.23 -4.73 120.64 108.60 1kkx n GLU 94 Ca -0.01 -0.53 0.00 0.00 -0.02 0.00 0.00 57.16 56.60 1kkx n GLU 94 Cb 0.55 -1.90 0.00 0.00 -0.02 0.00 0.00 31.44 30.07 1kkx n GLU 94 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1kkx n GLY 95 N 1.58 0.67 1.16 0.62 0.00 -1.26 -4.97 105.19 102.99 1kkx n GLY 95 Ca 0.02 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.09 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 1.31 -1.98 -0.61 5.41 -1.26 -3.74 119.36 118.49 1kkx n ILE 96 Ca 0.00 -0.74 0.00 0.00 1.00 0.00 0.00 62.75 63.01 1kkx n ILE 96 Cb 0.00 -0.20 0.00 0.00 -0.71 0.00 0.00 39.64 38.73 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 0.46 0.00 -2.24 0.38 4.76 -1.26 -5.10 118.16 115.16 1kkx n LYS 97 Ca 0.15 -0.37 -0.02 0.00 -2.87 0.00 0.00 58.31 55.20 1kkx n LYS 97 Cb 0.68 -0.19 -0.02 0.00 -1.84 0.00 0.00 35.03 33.66 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 0.00 -4.10 0.35 1.97 -0.58 -1.25 -4.93 120.64 112.10 1kkx n GLU 98 Ca 0.00 3.10 -0.17 0.00 -0.42 0.00 0.00 57.16 59.68 1kkx n GLU 98 Cb 0.57 -4.16 -0.08 0.00 -0.57 0.00 0.00 31.44 27.19 1kkx n GLU 98 CO 0.00 0.00 0.00 1.79 -0.48 0.00 0.00 177.13 178.44 1kkx h THR 99 N 3.46 0.29 -2.15 2.62 1.35 -1.93 -3.41 112.91 113.14 1kkx h THR 99 Ca -0.21 -0.17 -0.57 0.00 -0.55 0.00 0.00 66.41 64.91 1kkx h THR 99 Cb 0.48 0.35 -0.01 0.00 -1.73 0.00 0.00 68.15 67.24 1kkx h THR 99 CO 0.00 0.02 1.44 -1.10 -0.25 0.00 0.00 175.52 175.63 1kkx s GLN 100 N -5.49 3.06 0.33 4.72 -0.21 -1.26 -4.84 119.66 115.98 1kkx s GLN 100 Ca -0.16 1.73 0.09 0.00 0.02 0.00 0.00 55.36 57.04 1kkx s GLN 100 Cb 0.03 -4.34 0.59 0.00 1.00 0.00 0.00 33.01 30.28 1kkx s GLN 100 CO 0.56 -2.18 1.78 0.00 -2.12 0.00 0.00 175.29 173.33 1kkx h ALA 101 N 14.90 1.26 -2.54 6.09 0.00 -1.96 -3.43 119.26 133.58 1kkx h ALA 101 Ca -0.37 -0.35 -0.53 0.00 0.00 0.00 0.00 54.91 53.67 1kkx h ALA 101 Cb 1.22 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.90 1kkx h ALA 101 CO 1.01 0.51 0.33 0.15 0.00 0.00 0.00 179.25 181.25 1kkx s LYS 102 N -4.29 4.62 0.54 0.00 -0.14 -1.26 -5.04 119.74 114.18 1kkx s LYS 102 Ca -0.04 1.37 -0.14 0.00 -1.36 0.00 0.00 55.97 55.80 1kkx s LYS 102 Cb 0.14 -3.40 -0.06 0.00 -1.68 0.00 0.00 37.83 32.83 1kkx s LYS 102 CO 0.75 0.14 0.98 0.50 -0.76 0.00 0.00 175.35 176.96 1kkx s ARG 103 N 0.32 3.80 0.00 1.68 3.52 -1.26 -5.14 118.95 121.86 1kkx s ARG 103 Ca 0.47 0.82 0.25 0.00 -0.13 0.00 0.00 55.73 57.14 1kkx s ARG 103 Cb -0.22 -2.14 0.39 0.00 -1.56 0.00 0.00 34.95 31.42 1kkx s ARG 103 CO 0.28 -0.36 1.37 -0.89 -0.81 0.00 0.00 175.30 174.90