#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 0.81 -0.01 6.41 2.85 -1.26 -4.78 115.26 119.29 1kkx n ASN 4 Ca 0.00 -1.36 -0.00 0.00 -0.11 0.00 0.00 54.58 53.11 1kkx n ASN 4 Cb 0.00 0.00 -0.02 0.00 1.24 0.00 0.00 39.78 41.00 1kkx n ASN 4 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 1kkx n LYS 5 N -0.18 2.66 -0.33 1.20 4.76 -1.26 -4.69 118.16 120.33 1kkx n LYS 5 Ca 0.00 -0.01 0.18 0.00 -2.87 0.00 0.00 58.31 55.61 1kkx n LYS 5 Cb 0.33 -1.06 0.43 0.00 -1.84 0.00 0.00 35.03 32.89 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 0.53 0.74 1.97 4.20 -2.01 -2.00 115.11 118.53 1kkx h GLN 6 Ca -0.04 -0.03 -0.04 0.00 0.06 0.00 0.00 58.65 58.60 1kkx h GLN 6 Cb 0.85 -0.12 0.01 0.00 0.30 0.00 0.00 27.48 28.52 1kkx h GLN 6 CO 0.00 0.35 -0.35 0.10 -0.67 0.00 0.00 178.83 178.26 1kkx h TYR 7 N 0.55 -0.92 -0.60 2.96 -0.00 -1.92 -2.36 116.97 114.70 1kkx h TYR 7 Ca 0.58 -0.02 0.17 0.00 0.00 0.00 0.00 58.73 59.46 1kkx h TYR 7 Cb 1.21 0.30 -0.02 0.00 0.00 0.00 0.00 36.73 38.22 1kkx h TYR 7 CO -0.00 -0.57 0.63 1.49 -0.00 0.00 0.00 178.16 179.71 1kkx h GLU 8 N -1.00 0.00 0.00 0.10 4.81 -1.67 0.37 114.58 117.20 1kkx h GLU 8 Ca -0.10 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.13 1kkx h GLU 8 Cb 0.76 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.14 1kkx h GLU 8 CO 0.17 0.00 0.00 1.28 -0.73 0.00 0.00 179.01 179.73 1kkx n LEU 9 N -3.66 0.62 0.22 1.64 4.77 -0.90 -2.69 117.00 117.01 1kkx n LEU 9 Ca 0.12 0.54 0.07 0.00 -0.03 0.00 0.00 56.01 56.72 1kkx n LEU 9 Cb 0.85 -0.28 0.60 0.00 -2.33 0.00 0.00 43.42 42.26 1kkx n LEU 9 CO 0.28 -0.28 1.08 2.19 -1.33 0.00 0.00 177.39 179.33 1kkx h PHE 10 N 0.00 0.09 -0.07 -1.77 -5.15 -1.38 -2.49 116.94 106.16 1kkx h PHE 10 Ca 0.00 0.00 0.04 0.00 -0.20 0.00 0.00 57.97 57.81 1kkx h PHE 10 Cb 0.00 -0.03 -0.05 0.00 0.22 0.00 0.00 35.95 36.09 1kkx h PHE 10 CO 0.07 0.06 -0.26 0.52 -2.00 0.00 0.00 178.31 176.69 1kkx h MET 11 N 0.09 -0.35 -0.98 6.09 2.86 -0.36 -0.29 114.93 122.00 1kkx h MET 11 Ca 0.02 0.02 0.13 0.00 -2.06 0.00 0.00 59.70 57.82 1kkx h MET 11 Cb -0.01 0.08 -0.08 0.00 0.06 0.00 0.00 31.60 31.65 1kkx h MET 11 CO -0.00 -0.23 0.62 0.87 1.06 0.00 0.00 176.91 179.22 1kkx h LYS 12 N -0.36 0.87 -0.13 1.72 1.79 -1.22 -1.14 116.57 118.09 1kkx h LYS 12 Ca 0.08 -0.05 0.00 0.00 -2.18 0.00 0.00 60.65 58.51 1kkx h LYS 12 Cb 0.48 -0.20 -0.01 0.00 -1.58 0.00 0.00 32.23 30.93 1kkx h LYS 12 CO -0.28 0.57 0.08 0.77 -1.08 0.00 0.00 179.45 179.51 1kkx h SER 13 N 0.89 0.13 0.05 0.86 0.02 -1.03 -2.48 113.55 111.99 1kkx h SER 13 Ca 0.50 -0.00 0.01 0.00 -0.84 0.00 0.00 61.79 61.46 1kkx h SER 13 Cb 0.60 -0.03 -0.02 0.00 0.14 0.00 0.00 62.40 63.09 1kkx h SER 13 CO -0.27 0.10 -0.13 0.25 -1.14 0.00 0.00 176.83 175.64 1kkx h LEU 14 N 0.16 -0.36 -0.85 5.07 7.12 0.01 -2.59 115.31 123.88 1kkx h LEU 14 Ca 0.05 0.05 0.19 0.00 0.13 0.00 0.00 57.88 58.30 1kkx h LEU 14 Cb -0.01 0.14 -0.12 0.00 -0.53 0.00 0.00 40.66 40.15 1kkx h LEU 14 CO -0.02 -0.19 0.34 0.40 -0.13 0.00 0.00 178.44 178.85 1kkx h ILE 15 N -0.24 0.52 -0.46 4.05 2.04 -1.13 1.02 117.51 123.31 1kkx h ILE 15 Ca 0.03 -0.14 0.13 0.00 1.00 0.00 0.00 64.86 65.89 1kkx h ILE 15 Cb 0.27 0.09 -0.02 0.00 -0.74 0.00 0.00 36.82 36.42 1kkx h ILE 15 CO -0.09 0.07 0.49 -0.08 0.00 0.00 0.00 178.15 178.54 1kkx h GLU 16 N 0.40 0.00 0.00 2.37 4.81 -1.03 0.12 114.58 121.25 1kkx h GLU 16 Ca 0.51 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.71 1kkx h GLU 16 Cb 0.91 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.29 1kkx h GLU 16 CO -0.50 0.00 -0.15 -0.97 -0.73 0.00 0.00 179.01 176.66 1kkx h ASN 17 N 0.00 0.00 -0.72 1.04 -0.73 0.11 -1.85 115.58 113.43 1kkx h ASN 17 Ca 0.22 -0.84 0.06 0.00 1.87 0.00 0.00 56.30 57.61 1kkx h ASN 17 Cb 1.19 0.00 -0.06 0.00 0.27 0.00 0.00 38.32 39.72 1kkx h ASN 17 CO -0.00 1.00 0.41 0.00 -0.37 0.00 0.00 177.43 178.47 1kkx h LYS 19 N 0.74 0.00 0.00 0.00 1.57 -0.95 1.26 116.57 119.19 1kkx h LYS 19 Ca 0.32 0.00 -0.16 0.00 -1.87 0.00 0.00 60.65 58.94 1kkx h LYS 19 Cb 0.20 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.48 1kkx h LYS 19 CO -0.19 0.02 -1.81 0.36 -0.57 0.00 0.00 179.45 177.26 1kkx n LYS 20 N -3.11 0.65 -0.22 3.15 -0.00 -0.16 -3.90 118.16 114.58 1kkx n LYS 20 Ca 0.02 0.03 0.05 0.00 -0.00 0.00 0.00 58.31 58.41 1kkx n LYS 20 Cb 0.42 -1.65 0.15 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 -2.65 1.97 -2.48 -1.58 0.00 0.42 -4.88 116.66 107.44 1kkx n ARG 21 Ca -0.13 -1.23 -0.08 0.00 -0.00 0.00 0.00 57.85 56.41 1kkx n ARG 21 Cb 0.82 -1.38 0.04 0.00 0.00 0.00 0.00 32.46 31.94 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 0.42 -3.55 -3.64 6.15 4.05 -1.17 -4.19 115.26 113.33 1kkx n ASN 22 Ca 0.11 -0.34 -0.21 0.00 0.45 0.00 0.00 54.58 54.60 1kkx n ASN 22 Cb 0.36 -2.83 0.00 0.00 1.23 0.00 0.00 39.78 38.55 1kkx n ASN 22 CO 0.00 0.00 0.00 0.23 -3.05 0.00 0.00 177.26 174.44 1kkx n MET 23 N -2.42 -1.54 0.00 1.20 2.81 0.43 -4.79 117.12 112.81 1kkx n MET 23 Ca -0.07 0.94 0.00 0.00 -1.81 0.00 0.00 57.70 56.75 1kkx n MET 23 Cb 0.57 -2.90 0.00 0.00 -0.71 0.00 0.00 33.22 30.18 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 -2.32 0.61 0.04 0.03 -0.04 -1.23 -3.47 135.00 128.61 1kkx n PRO 24 Ca -0.25 0.00 -0.00 0.00 -0.04 0.00 0.00 63.50 63.21 1kkx n PRO 24 Cb 0.66 -1.06 -0.00 0.00 -0.04 0.00 0.00 33.50 33.06 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 -0.36 1.02 0.00 1.53 4.32 -1.26 -4.77 117.00 117.47 1kkx n LEU 25 Ca 0.00 0.13 0.00 0.00 -0.02 0.00 0.00 56.01 56.12 1kkx n LEU 25 Cb 0.03 -0.31 0.00 0.00 -1.62 0.00 0.00 43.42 41.52 1kkx n LEU 25 CO 0.00 -0.72 0.00 0.00 -1.22 0.00 0.00 177.39 175.45 1kkx n GLN 26 N -3.41 -0.62 0.00 3.23 6.02 -1.23 -4.48 117.38 116.89 1kkx n GLN 26 Ca -0.00 0.15 0.00 0.00 -0.01 0.00 0.00 57.00 57.14 1kkx n GLN 26 Cb 0.01 -3.66 0.00 0.00 1.02 0.00 0.00 30.24 27.62 1kkx n GLN 26 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 1kkx n SER 27 N -0.31 0.00 -1.78 1.08 2.88 -1.26 -5.10 113.62 109.12 1kkx n SER 27 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1kkx n SER 27 Cb 0.15 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.61 1kkx n SER 27 CO 0.00 0.00 0.00 -0.38 -1.23 0.00 0.00 175.04 173.43 1kkx n ILE 28 N 0.00 -0.52 -1.55 2.46 5.41 -1.26 -4.47 119.36 119.43 1kkx n ILE 28 Ca 0.00 0.00 -0.13 0.00 1.00 0.00 0.00 62.75 63.62 1kkx n ILE 28 Cb 0.00 -1.44 -0.09 0.00 -0.71 0.00 0.00 39.64 37.40 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 1.92 0.34 0.00 0.38 -0.02 -1.26 -4.68 135.00 131.68 1kkx n PRO 29 Ca 0.00 -1.09 0.09 0.00 -2.02 0.00 0.00 63.50 60.47 1kkx n PRO 29 Cb 0.00 -3.57 0.51 0.00 -0.02 0.00 0.00 33.50 30.43 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 8.26 0.54 0.00 -0.52 1.02 -1.26 -4.83 120.64 123.85 1kkx n GLU 30 Ca 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.59 1kkx n GLU 30 Cb 0.43 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.35 1kkx n GLU 30 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 1kkx n ILE 31 N -1.00 0.00 -1.53 -3.67 2.08 -1.26 -2.26 119.36 111.71 1kkx n ILE 31 Ca 0.13 0.00 -0.33 0.00 0.56 0.00 0.00 62.75 63.11 1kkx n ILE 31 Cb 0.06 0.00 -0.05 0.00 -0.75 0.00 0.00 39.64 38.90 1kkx n ILE 31 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1kkx n GLY 32 N 0.00 4.42 0.51 7.39 0.00 -1.26 -3.59 105.19 112.66 1kkx n GLY 32 Ca 0.00 -1.72 -0.02 0.00 0.00 0.00 0.00 46.02 44.29 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 2.30 -0.25 0.00 1.61 2.85 -1.16 -4.91 115.26 115.71 1kkx n ASN 33 Ca 0.63 -0.67 0.00 0.00 -0.11 0.00 0.00 54.58 54.43 1kkx n ASN 33 Cb 0.40 0.08 0.00 0.00 1.24 0.00 0.00 39.78 41.49 1kkx n ASN 33 CO 0.00 0.00 0.00 0.54 -2.11 0.00 0.00 177.26 175.69 1kkx n ARG 34 N 0.00 0.00 -1.53 1.20 5.12 -0.96 -4.48 116.66 116.02 1kkx n ARG 34 Ca -0.07 0.00 -0.47 0.00 -1.93 0.00 0.00 57.85 55.38 1kkx n ARG 34 Cb 0.35 0.00 -0.05 0.00 -1.16 0.00 0.00 32.46 31.60 1kkx n ARG 34 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 1kkx n LYS 35 N 0.00 1.56 -1.71 5.56 3.00 -1.26 -4.47 118.16 120.84 1kkx n LYS 35 Ca 0.00 0.42 -0.43 0.00 -0.00 0.00 0.00 58.31 58.31 1kkx n LYS 35 Cb 0.00 -2.88 -0.01 0.00 0.00 0.00 0.00 35.03 32.13 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 7.50 1.47 -1.37 3.15 -6.64 -1.26 -4.90 119.36 117.30 1kkx n ILE 36 Ca 0.35 -0.37 -0.19 0.00 -1.77 0.00 0.00 62.75 60.78 1kkx n ILE 36 Cb 0.35 -1.70 0.16 0.00 -1.44 0.00 0.00 39.64 37.01 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 1.45 3.91 -0.12 7.28 3.02 -1.26 -4.82 115.26 124.72 1kkx n ASN 37 Ca 0.07 -3.71 0.12 0.00 -0.03 0.00 0.00 54.58 51.03 1kkx n ASN 37 Cb 0.35 -0.76 0.22 0.00 -0.61 0.00 0.00 39.78 38.98 1kkx n ASN 37 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 1kkx n LEU 38 N -1.09 0.12 -0.06 3.41 7.99 -1.26 -0.59 117.00 125.52 1kkx n LEU 38 Ca 0.50 0.59 -0.05 0.00 -0.01 0.00 0.00 56.01 57.05 1kkx n LEU 38 Cb 1.27 -0.29 -0.03 0.00 -0.11 0.00 0.00 43.42 44.26 1kkx n LEU 38 CO 0.48 -0.66 -0.12 -0.26 -1.51 0.00 0.00 177.39 175.32 1kkx h PHE 39 N 0.00 0.00 -0.70 -1.77 -1.00 -1.98 -3.10 116.94 108.39 1kkx h PHE 39 Ca 0.31 0.00 0.07 0.00 2.81 0.00 0.00 57.97 61.16 1kkx h PHE 39 Cb 0.83 0.00 -0.09 0.00 3.61 0.00 0.00 35.95 40.31 1kkx h PHE 39 CO -0.00 0.25 -0.39 0.98 -1.61 0.00 0.00 178.31 177.54 1kkx n TYR 40 N -4.67 -0.25 -0.13 -0.55 4.19 0.24 0.21 117.16 116.19 1kkx n TYR 40 Ca -0.06 0.88 -0.07 0.00 3.31 0.00 0.00 57.90 61.95 1kkx n TYR 40 Cb 0.21 -0.59 0.08 0.00 0.49 0.00 0.00 39.34 39.53 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 0.87 0.00 2.98 -0.00 -1.74 -3.01 115.31 114.41 1kkx h LEU 41 Ca 0.14 -0.27 0.00 0.00 -0.00 0.00 0.00 57.88 57.75 1kkx h LEU 41 Cb 0.31 -0.24 0.00 0.00 -0.00 0.00 0.00 40.66 40.74 1kkx h LEU 41 CO -0.67 0.99 0.00 0.00 -0.00 0.00 0.00 178.44 178.76 1kkx n TYR 42 N -4.16 0.00 -0.04 0.17 9.36 0.57 -1.27 117.16 121.79 1kkx n TYR 42 Ca 0.02 0.00 0.23 0.00 3.32 0.00 0.00 57.90 61.47 1kkx n TYR 42 Cb 0.38 -0.04 0.57 0.00 -0.63 0.00 0.00 39.34 39.61 1kkx n TYR 42 CO 0.00 0.00 0.00 0.52 0.22 0.00 0.00 176.86 177.60 1kkx h MET 43 N 0.00 0.00 0.00 2.98 0.00 -1.08 7.12 114.93 123.95 1kkx h MET 43 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 59.70 59.68 1kkx h MET 43 Cb 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 31.60 31.60 1kkx h MET 43 CO 0.00 0.00 -0.08 1.25 0.00 0.00 0.00 176.91 178.08 1kkx h LEU 44 N 0.00 0.00 -0.19 1.22 5.85 -1.30 -1.99 115.31 118.90 1kkx h LEU 44 Ca 0.33 0.00 -0.20 0.00 0.84 0.00 0.00 57.88 58.85 1kkx h LEU 44 Cb 2.02 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 43.03 1kkx h LEU 44 CO -0.00 0.08 -0.92 1.62 -0.34 0.00 0.00 178.44 178.88 1kkx h VAL 45 N 0.00 1.62 -1.91 1.05 3.04 1.64 -3.26 116.25 118.42 1kkx h VAL 45 Ca -0.00 -3.01 0.56 0.00 -1.01 0.00 0.00 66.70 63.23 1kkx h VAL 45 Cb 0.54 2.65 -0.08 0.00 -2.01 0.00 0.00 31.29 32.39 1kkx h VAL 45 CO 0.01 0.86 1.37 0.00 -1.01 0.00 0.00 177.57 178.81 1kkx n GLN 46 N -3.50 -0.00 -0.46 4.17 6.02 -0.75 0.87 117.38 123.73 1kkx n GLN 46 Ca -0.01 1.06 0.40 0.00 -0.01 0.00 0.00 57.00 58.44 1kkx n GLN 46 Cb 0.86 -2.44 0.67 0.00 1.02 0.00 0.00 30.24 30.35 1kkx n GLN 46 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 177.06 175.83 1kkx h LYS 47 N 0.00 0.00 0.03 -1.09 1.63 -1.73 0.43 116.57 115.84 1kkx h LYS 47 Ca 0.92 -0.00 -0.39 0.00 -0.85 0.00 0.00 60.65 60.33 1kkx h LYS 47 Cb 3.66 -0.00 -0.06 0.00 -0.60 0.00 0.00 32.23 35.23 1kkx h LYS 47 CO -0.03 0.00 -2.37 1.19 -3.45 0.00 0.00 179.45 174.79 1kkx n PHE 48 N -4.80 0.28 0.00 1.91 3.01 0.25 -4.99 117.46 113.13 1kkx n PHE 48 Ca 0.40 0.06 0.00 0.00 1.01 0.00 0.00 57.45 58.92 1kkx n PHE 48 Cb 1.55 -1.04 0.00 0.00 -0.01 0.00 0.00 39.48 39.98 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 2.19 2.77 2.69 1.37 0.00 0.15 -4.93 105.19 109.42 1kkx n GLY 49 Ca -0.43 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.29 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 -1.72 1.02 0.11 -0.02 0.00 -1.26 -4.87 107.32 100.58 1kkx s GLY 50 Ca 0.00 -1.66 -0.22 0.00 0.00 0.00 0.00 44.72 42.84 1kkx s GLY 50 CO 0.00 1.70 1.36 0.00 0.00 0.00 0.00 173.10 176.16 1kkx n ALA 51 N 4.77 -0.45 0.29 3.20 0.00 -1.26 0.15 120.51 127.21 1kkx n ALA 51 Ca -0.01 0.60 0.12 0.00 0.00 0.00 0.00 53.44 54.15 1kkx n ALA 51 Cb 0.41 0.03 0.65 0.00 0.00 0.00 0.00 19.45 20.54 1kkx n ALA 51 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1kkx h ASP 52 N 0.00 0.00 0.17 0.00 3.58 -1.95 0.80 116.42 119.02 1kkx h ASP 52 Ca 0.11 0.00 -0.35 0.00 0.42 0.00 0.00 57.03 57.21 1kkx h ASP 52 Cb 0.29 0.00 -0.04 0.00 1.72 0.00 0.00 39.33 41.30 1kkx h ASP 52 CO -0.67 0.00 -2.05 1.67 -2.88 0.00 0.00 179.24 175.31 1kkx n GLN 53 N -2.63 0.71 0.05 0.28 -0.06 0.40 -4.14 117.38 111.98 1kkx n GLN 53 Ca -0.02 0.23 0.13 0.00 -2.00 0.00 0.00 57.00 55.35 1kkx n GLN 53 Cb 0.39 -1.68 0.44 0.00 -4.06 0.00 0.00 30.24 25.33 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 -3.30 0.27 0.27 1.69 3.14 0.13 -3.67 118.33 116.86 1kkx n VAL 54 Ca -0.31 -0.14 0.17 0.00 -2.96 0.00 0.00 64.34 61.09 1kkx n VAL 54 Cb 1.05 -0.40 0.86 0.00 -1.06 0.00 0.00 33.84 34.28 1kkx n VAL 54 CO 0.00 0.00 0.00 0.71 -6.46 0.00 0.00 176.83 171.08 1kkx h THR 55 N 0.00 0.00 -0.40 1.55 1.35 0.24 -2.71 112.91 112.94 1kkx h THR 55 Ca 0.00 -0.08 -0.29 0.00 -0.55 0.00 0.00 66.41 65.49 1kkx h THR 55 Cb 0.62 0.86 -0.36 0.00 -1.73 0.00 0.00 68.15 67.54 1kkx h THR 55 CO 0.00 0.00 -0.96 -2.11 -0.25 0.00 0.00 175.52 172.20 1kkx n ARG 56 N -2.69 1.94 -4.38 4.72 0.00 -1.24 -4.81 116.66 110.20 1kkx n ARG 56 Ca -0.02 -3.42 -0.19 0.00 -0.00 0.00 0.00 57.85 54.23 1kkx n ARG 56 Cb 0.10 -1.52 -0.10 0.00 -0.00 0.00 0.00 32.46 30.93 1kkx n ARG 56 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.63 177.55 1kkx s THR 57 N -3.32 1.31 0.24 8.89 -1.32 -1.02 -5.04 115.64 115.37 1kkx s THR 57 Ca 0.36 -2.07 -0.07 0.00 -1.21 0.00 0.00 61.69 58.70 1kkx s THR 57 Cb 0.36 -2.39 0.23 0.00 -1.51 0.00 0.00 72.50 69.19 1kkx s THR 57 CO -0.04 -0.32 1.89 1.56 -2.21 0.00 0.00 174.62 175.50 1kkx h GLN 58 N 2.38 1.27 -1.01 7.08 4.20 -1.97 -1.83 115.11 125.24 1kkx h GLN 58 Ca -0.39 -0.11 0.27 0.00 0.06 0.00 0.00 58.65 58.48 1kkx h GLN 58 Cb 1.23 -0.27 -0.06 0.00 0.30 0.00 0.00 27.48 28.67 1kkx h GLN 58 CO 0.66 0.87 0.69 1.96 -0.67 0.00 0.00 178.83 182.34 1kkx h GLN 59 N 1.29 0.20 -0.83 1.46 1.08 -1.96 0.36 115.11 116.71 1kkx h GLN 59 Ca 0.34 -0.01 0.06 0.00 -1.45 0.00 0.00 58.65 57.59 1kkx h GLN 59 Cb -0.08 -0.04 -0.05 0.00 -0.05 0.00 0.00 27.48 27.26 1kkx h GLN 59 CO -0.07 0.13 0.54 2.35 -0.95 0.00 0.00 178.83 180.84 1kkx h TRP 60 N 0.20 0.94 -1.00 2.96 -0.00 -1.47 0.69 115.95 118.28 1kkx h TRP 60 Ca 0.52 0.02 0.19 0.00 -0.00 0.00 0.00 58.89 59.62 1kkx h TRP 60 Cb 1.66 -0.31 -0.10 0.00 -0.00 0.00 0.00 29.16 30.41 1kkx h TRP 60 CO -0.00 0.50 0.61 1.03 -0.00 0.00 0.00 178.44 180.58 1kkx h SER 61 N 0.93 0.75 0.31 2.65 0.87 -0.39 1.20 113.55 119.88 1kkx h SER 61 Ca 0.35 0.09 0.00 0.00 -1.23 0.00 0.00 61.79 61.00 1kkx h SER 61 Cb 0.19 -0.05 -0.02 0.00 -0.44 0.00 0.00 62.40 62.08 1kkx h SER 61 CO -0.12 0.27 -0.32 0.24 -0.53 0.00 0.00 176.83 176.37 1kkx h MET 62 N 0.73 -0.64 0.00 2.24 2.86 -0.94 1.08 114.93 120.26 1kkx h MET 62 Ca 0.56 0.04 0.00 0.00 -2.06 0.00 0.00 59.70 58.25 1kkx h MET 62 Cb 0.92 0.15 0.00 0.00 0.06 0.00 0.00 31.60 32.73 1kkx h MET 62 CO -0.35 -0.43 0.00 0.28 1.06 0.00 0.00 176.91 177.47 1kkx n VAL 63 N -5.44 0.00 -0.31 -2.22 0.31 0.37 0.27 118.33 111.32 1kkx n VAL 63 Ca -0.09 1.08 0.29 0.00 -0.01 0.00 0.00 64.34 65.61 1kkx n VAL 63 Cb 0.34 -2.03 0.54 0.00 -0.91 0.00 0.00 33.84 31.78 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 -1.01 0.94 0.10 3.52 0.00 0.39 0.13 120.51 124.58 1kkx n ALA 64 Ca 0.00 0.98 0.02 0.00 0.00 0.00 0.00 53.44 54.44 1kkx n ALA 64 Cb 0.00 -0.96 -0.01 0.00 0.00 0.00 0.00 19.45 18.48 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 -0.73 0.00 4.20 0.12 0.14 115.11 118.85 1kkx h GLN 65 Ca 0.79 0.00 0.13 0.00 0.06 0.00 0.00 58.65 59.63 1kkx h GLN 65 Cb 2.07 0.00 -0.09 0.00 0.30 0.00 0.00 27.48 29.76 1kkx h GLN 65 CO -0.75 0.43 0.29 -0.09 -0.67 0.00 0.00 178.83 178.04 1kkx h ARG 66 N 0.00 0.44 0.00 1.46 9.65 0.56 0.81 114.38 127.30 1kkx h ARG 66 Ca -0.05 -0.03 0.00 0.00 -1.10 0.00 0.00 59.98 58.80 1kkx h ARG 66 Cb 1.44 -0.10 0.00 0.00 -1.39 0.00 0.00 29.97 29.92 1kkx h ARG 66 CO 0.06 0.29 0.00 1.28 2.80 0.00 0.00 179.97 184.40 1kkx n LEU 67 N -4.99 0.00 -2.94 3.80 4.32 -1.15 -4.85 117.00 111.19 1kkx n LEU 67 Ca 0.13 0.00 -0.21 0.00 -0.02 0.00 0.00 56.01 55.91 1kkx n LEU 67 Cb 0.38 0.00 0.04 0.00 -1.62 0.00 0.00 43.42 42.22 1kkx n LEU 67 CO 0.19 0.00 0.05 0.00 -1.22 0.00 0.00 177.39 176.42 1kkx n GLN 68 N -0.95 -5.23 -0.03 3.23 6.02 0.28 -4.37 117.38 116.34 1kkx n GLN 68 Ca 0.17 0.83 -0.04 0.00 -0.01 0.00 0.00 57.00 57.95 1kkx n GLN 68 Cb 0.08 -5.59 -0.02 0.00 1.02 0.00 0.00 30.24 25.72 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 -4.53 0.30 -2.38 5.09 0.13 -1.17 -4.81 119.36 111.98 1kkx n ILE 69 Ca -0.08 -0.10 -0.15 0.00 -1.10 0.00 0.00 62.75 61.32 1kkx n ILE 69 Cb 0.60 -0.96 -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 -2.84 -4.52 -3.30 9.51 2.88 0.50 -4.94 113.62 110.91 1kkx n SER 70 Ca -0.10 -0.05 -0.32 0.00 -1.33 0.00 0.00 58.87 57.07 1kkx n SER 70 Cb 0.59 -3.61 -0.02 0.00 -0.75 0.00 0.00 64.21 60.42 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 -0.89 5.38 -0.46 -3.46 -0.08 -1.26 -4.91 116.55 110.88 1kkx n ASP 71 Ca -0.15 -3.63 0.35 0.00 -1.51 0.00 0.00 54.79 49.84 1kkx n ASP 71 Cb 0.62 -0.81 0.54 0.00 2.34 0.00 0.00 41.12 43.82 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 0.09 0.05 -0.08 -0.67 0.18 -1.26 0.22 117.16 115.70 1kkx n TYR 72 Ca 0.35 0.05 -0.13 0.00 1.88 0.00 0.00 57.90 60.05 1kkx n TYR 72 Cb 0.35 -0.39 -0.05 0.00 -0.38 0.00 0.00 39.34 38.86 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 0.57 0.00 -3.48 -0.00 -1.91 -2.54 115.11 107.75 1kkx h GLN 73 Ca 0.63 -0.31 -0.01 0.00 -0.00 0.00 0.00 58.65 58.96 1kkx h GLN 73 Cb 2.49 0.01 -0.00 0.00 -0.00 0.00 0.00 27.48 29.98 1kkx h GLN 73 CO -0.04 0.90 -0.07 1.96 -0.00 0.00 0.00 178.83 181.58 1kkx h GLN 74 N 0.27 0.00 0.32 0.06 1.08 0.23 -2.73 115.11 114.34 1kkx h GLN 74 Ca 0.04 0.00 -0.02 0.00 -1.45 0.00 0.00 58.65 57.22 1kkx h GLN 74 Cb 0.80 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.23 1kkx h GLN 74 CO 0.06 0.07 -0.15 -0.07 -0.95 0.00 0.00 178.83 177.78 1kkx h LEU 75 N 0.00 -0.36 -1.21 1.46 -0.00 -1.10 -2.04 115.31 112.06 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 0.26 0.09 0.00 0.00 -0.00 0.00 0.00 40.66 41.01 1kkx h LEU 75 CO 0.01 -0.22 0.09 1.21 -0.00 0.00 0.00 178.44 179.52 1kkx n GLU 76 N -3.33 0.12 0.13 1.13 2.13 -1.15 0.29 120.64 119.96 1kkx n GLU 76 Ca -0.05 0.61 0.00 0.00 0.66 0.00 0.00 57.16 58.38 1kkx n GLU 76 Cb 0.17 -1.98 0.30 0.00 0.27 0.00 0.00 31.44 30.20 1kkx n GLU 76 CO 0.00 0.00 0.00 0.77 -0.41 0.00 0.00 177.13 177.49 1kkx h SER 77 N 0.00 0.15 0.21 4.31 0.02 -1.09 1.08 113.55 118.22 1kkx h SER 77 Ca 0.00 -0.05 -0.01 0.00 -0.84 0.00 0.00 61.79 60.89 1kkx h SER 77 Cb 0.17 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 62.67 1kkx h SER 77 CO 0.00 0.49 -0.10 0.16 -1.14 0.00 0.00 176.83 176.24 1kkx h ILE 78 N 0.13 0.61 0.17 3.27 3.07 0.50 1.01 117.51 126.27 1kkx h ILE 78 Ca 0.02 -1.02 -0.01 0.00 1.55 0.00 0.00 64.86 65.40 1kkx h ILE 78 Cb 0.68 1.03 0.00 0.00 -0.27 0.00 0.00 36.82 38.26 1kkx h ILE 78 CO 0.05 0.16 -0.08 0.22 -1.05 0.00 0.00 178.15 177.45 1kkx h TYR 79 N -0.94 -0.21 -0.04 0.16 5.03 -0.89 0.21 116.97 120.29 1kkx h TYR 79 Ca -0.03 -0.01 -0.01 0.00 2.58 0.00 0.00 58.73 61.27 1kkx h TYR 79 Cb 0.48 0.07 -0.00 0.00 1.55 0.00 0.00 36.73 38.82 1kkx h TYR 79 CO 0.06 -0.13 -0.00 0.35 -1.32 0.00 0.00 178.16 177.12 1kkx h PHE 80 N -0.31 0.07 0.08 -3.82 3.04 1.00 2.33 116.94 119.34 1kkx h PHE 80 Ca -0.02 -0.01 -0.26 0.00 3.98 0.00 0.00 57.97 61.66 1kkx h PHE 80 Cb 0.18 -0.02 -0.01 0.00 2.56 0.00 0.00 35.95 38.66 1kkx h PHE 80 CO 0.12 0.36 -1.33 0.00 -2.02 0.00 0.00 178.31 175.44 1kkx h ARG 81 N -0.24 0.18 -0.22 1.11 2.47 -0.69 -3.00 114.38 114.00 1kkx h ARG 81 Ca 0.01 -0.30 -0.19 0.00 -1.26 0.00 0.00 59.98 58.24 1kkx h ARG 81 Cb 0.34 0.11 0.00 0.00 -1.65 0.00 0.00 29.97 28.77 1kkx h ARG 81 CO 0.00 1.15 -0.60 0.82 0.56 0.00 0.00 179.97 181.89 1kkx h ILE 82 N -0.46 1.29 0.00 2.04 2.04 0.18 -3.43 117.51 119.16 1kkx h ILE 82 Ca -0.30 -1.80 -0.22 0.00 1.00 0.00 0.00 64.86 63.53 1kkx h ILE 82 Cb 1.64 1.83 -0.14 0.00 -0.74 0.00 0.00 36.82 39.40 1kkx h ILE 82 CO 0.00 0.58 -0.41 0.00 0.00 0.00 0.00 178.15 178.32 1kkx n LEU 83 N -4.04 -2.42 0.00 1.44 -0.00 -0.01 -4.00 117.00 107.98 1kkx n LEU 83 Ca -0.06 -3.42 0.00 0.00 -0.00 0.00 0.00 56.01 52.53 1kkx n LEU 83 Cb 0.65 0.90 0.00 0.00 -0.00 0.00 0.00 43.42 44.98 1kkx n LEU 83 CO 0.50 2.01 0.41 -0.11 -0.00 0.00 0.00 177.39 180.21 1kkx n LEU 84 N 0.79 0.00 -0.19 1.47 7.94 0.78 -2.89 117.00 124.92 1kkx n LEU 84 Ca 0.06 0.82 -0.05 0.00 -1.11 0.00 0.00 56.01 55.73 1kkx n LEU 84 Cb 0.68 -0.32 -0.04 0.00 0.53 0.00 0.00 43.42 44.27 1kkx n LEU 84 CO 0.03 -0.32 0.49 -0.81 -1.11 0.00 0.00 177.39 175.66 1kkx n PRO 85 N -1.85 -0.19 -0.60 1.96 -0.04 -1.26 -1.01 135.00 132.01 1kkx n PRO 85 Ca 0.00 1.21 0.47 0.00 -0.04 0.00 0.00 63.50 65.15 1kkx n PRO 85 Cb 0.00 -1.80 0.76 0.00 -0.04 0.00 0.00 33.50 32.42 1kkx n PRO 85 CO 0.00 0.00 0.00 -0.92 -0.04 0.00 0.00 175.50 174.54 1kkx h TYR 86 N 0.00 0.25 0.08 0.54 3.20 -1.93 1.10 116.97 120.21 1kkx h TYR 86 Ca 0.07 0.01 -0.32 0.00 3.14 0.00 0.00 58.73 61.64 1kkx h TYR 86 Cb 0.18 -0.06 -0.02 0.00 1.54 0.00 0.00 36.73 38.37 1kkx h TYR 86 CO -0.97 -0.15 -1.72 0.39 -1.64 0.00 0.00 178.16 174.08 1kkx n GLU 87 N -4.34 0.69 0.00 1.82 1.02 -0.39 -4.01 120.64 115.43 1kkx n GLU 87 Ca 0.43 0.38 0.05 0.00 -0.02 0.00 0.00 57.16 58.00 1kkx n GLU 87 Cb 1.81 -1.73 0.28 0.00 -0.02 0.00 0.00 31.44 31.78 1kkx n GLU 87 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1kkx n ARG 88 N -3.85 0.97 -0.04 3.49 1.74 0.13 -3.54 116.66 115.55 1kkx n ARG 88 Ca -0.32 0.00 -0.20 0.00 -0.77 0.00 0.00 57.85 56.56 1kkx n ARG 88 Cb 0.91 -1.15 -0.13 0.00 -1.02 0.00 0.00 32.46 31.07 1kkx n ARG 88 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1kkx h HIS 89 N 0.00 0.21 0.00 -1.55 3.86 0.87 -3.29 115.15 115.24 1kkx h HIS 89 Ca 0.00 -0.15 -0.18 0.00 -1.16 0.00 0.00 60.37 58.88 1kkx h HIS 89 Cb 0.00 -0.01 -0.03 0.00 1.06 0.00 0.00 27.41 28.44 1kkx h HIS 89 CO 0.00 1.42 -0.90 0.52 0.86 0.00 0.00 177.93 179.82 1kkx h MET 90 N -0.68 0.00 -0.40 2.45 2.86 -1.76 -3.28 114.93 114.12 1kkx h MET 90 Ca -0.25 0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.35 1kkx h MET 90 Cb 1.45 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 33.10 1kkx h MET 90 CO -0.04 0.74 0.09 0.82 1.06 0.00 0.00 176.91 179.58 1kkx h ILE 91 N 0.00 1.23 0.00 -1.22 2.04 -1.74 -0.29 117.51 117.53 1kkx h ILE 91 Ca -0.04 -0.80 0.00 0.00 1.00 0.00 0.00 64.86 65.02 1kkx h ILE 91 Cb 1.64 1.00 0.00 0.00 -0.74 0.00 0.00 36.82 38.72 1kkx h ILE 91 CO 0.10 0.28 0.00 -0.24 0.00 0.00 0.00 178.15 178.28 1kkx n SER 92 N -4.56 0.00 -1.43 1.72 2.88 -1.24 -4.92 113.62 106.07 1kkx n SER 92 Ca -0.01 0.19 -0.00 0.00 -1.33 0.00 0.00 58.87 57.72 1kkx n SER 92 Cb 0.21 -0.32 -0.00 0.00 -0.75 0.00 0.00 64.21 63.34 1kkx n SER 92 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1kkx n GLN 93 N -1.32 -1.28 -0.16 -1.46 1.13 -0.12 -5.08 117.38 109.09 1kkx n GLN 93 Ca 0.05 1.31 0.00 0.00 -1.94 0.00 0.00 57.00 56.42 1kkx n GLN 93 Cb 0.10 -1.66 0.00 0.00 0.11 0.00 0.00 30.24 28.79 1kkx n GLN 93 CO 0.00 0.00 0.00 0.39 -1.44 0.00 0.00 177.06 176.01 1kkx n GLU 94 N 0.45 1.04 0.00 -1.09 -0.58 -1.25 -4.97 120.64 114.24 1kkx n GLU 94 Ca -0.02 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.72 1kkx n GLU 94 Cb 0.03 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 30.90 1kkx n GLU 94 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1kkx n GLY 95 N 5.00 0.35 1.07 0.62 0.00 -1.26 -4.98 105.19 105.98 1kkx n GLY 95 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 46.02 46.04 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 1.13 -2.07 -0.61 5.41 -1.26 -3.41 119.36 118.55 1kkx n ILE 96 Ca 0.00 -0.56 0.00 0.00 1.00 0.00 0.00 62.75 63.19 1kkx n ILE 96 Cb 0.00 -0.43 -0.00 0.00 -0.71 0.00 0.00 39.64 38.50 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 0.23 0.00 -2.87 0.38 5.02 -1.26 -5.09 118.16 114.58 1kkx n LYS 97 Ca 0.11 -0.85 -0.02 0.00 -2.02 0.00 0.00 58.31 55.53 1kkx n LYS 97 Cb 0.64 -0.22 -0.02 0.00 -0.02 0.00 0.00 35.03 35.41 1kkx n LYS 97 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03 1kkx n GLU 98 N 0.07 -2.70 -3.22 1.97 0.28 -1.22 -4.99 120.64 110.84 1kkx n GLU 98 Ca -0.01 2.22 -0.24 0.00 -0.16 0.00 0.00 57.16 58.97 1kkx n GLU 98 Cb 0.70 -3.00 -0.06 0.00 1.43 0.00 0.00 31.44 30.51 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 1.86 0.36 0.00 3.84 -2.24 -1.26 -4.99 114.28 111.84 1kkx n THR 99 Ca -0.16 -4.51 0.00 0.00 -2.27 0.00 0.00 64.05 57.10 1kkx n THR 99 Cb 0.31 -1.59 0.00 0.00 -2.10 0.00 0.00 70.33 66.96 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 0.92 0.00 -2.64 -0.78 6.02 -1.26 -4.15 117.38 115.49 1kkx n GLN 100 Ca 0.25 0.55 -0.42 0.00 -0.01 0.00 0.00 57.00 57.37 1kkx n GLN 100 Cb 0.52 -1.49 -0.03 0.00 1.02 0.00 0.00 30.24 30.26 1kkx n GLN 100 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1kkx s ALA 101 N -3.10 2.85 -0.19 -1.58 0.00 -1.26 -4.75 121.76 113.74 1kkx s ALA 101 Ca 0.00 -2.03 0.14 0.00 0.00 0.00 0.00 51.96 50.07 1kkx s ALA 101 Cb 0.00 -4.32 -0.24 0.00 0.00 0.00 0.00 23.12 18.56 1kkx s ALA 101 CO 0.00 -3.35 0.10 1.63 0.00 0.00 0.00 175.76 174.14 1kkx n LYS 102 N 8.59 0.68 -3.62 0.00 5.02 -1.26 -5.00 118.16 122.56 1kkx n LYS 102 Ca 0.19 0.06 -0.15 0.00 -2.02 0.00 0.00 58.31 56.39 1kkx n LYS 102 Cb 0.50 -1.56 -0.07 0.00 -0.02 0.00 0.00 35.03 33.88 1kkx n LYS 102 CO 0.00 0.00 0.00 -0.98 -0.52 0.00 0.00 177.40 175.90 1kkx s ARG 103 N -2.51 0.84 0.00 1.97 1.04 -1.26 -5.23 118.95 113.81 1kkx s ARG 103 Ca -0.13 0.63 0.14 0.00 -1.04 0.00 0.00 55.73 55.33 1kkx s ARG 103 Cb 0.07 0.40 0.84 0.00 -2.04 0.00 0.00 34.95 34.22 1kkx s ARG 103 CO 0.79 -0.17 1.26 0.44 -0.04 0.00 0.00 175.30 177.58