#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 2.05 0.00 0.53 5.15 -1.26 -3.65 115.26 118.09 1kkx n ASN 4 Ca 0.00 -2.00 0.11 0.00 -0.60 0.00 0.00 54.58 52.09 1kkx n ASN 4 Cb 0.00 -0.25 -0.14 0.00 -0.53 0.00 0.00 39.78 38.86 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 0.62 0.56 -0.50 1.20 4.76 -1.26 -4.42 118.16 119.13 1kkx n LYS 5 Ca 0.13 -0.14 0.41 0.00 -2.87 0.00 0.00 58.31 55.84 1kkx n LYS 5 Cb 0.32 -1.55 0.69 0.00 -1.84 0.00 0.00 35.03 32.65 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 0.04 0.28 1.97 1.08 -2.01 0.28 115.11 116.74 1kkx h GLN 6 Ca 0.00 -0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.19 1kkx h GLN 6 Cb 0.93 -0.01 -0.01 0.00 -0.05 0.00 0.00 27.48 28.34 1kkx h GLN 6 CO 0.00 0.02 -0.21 0.10 -0.95 0.00 0.00 178.83 177.80 1kkx h TYR 7 N 0.04 -0.55 -0.71 2.96 -0.00 -1.87 -1.73 116.97 115.11 1kkx h TYR 7 Ca 0.86 -0.00 0.20 0.00 -0.00 0.00 0.00 58.73 59.79 1kkx h TYR 7 Cb 2.87 0.20 -0.03 0.00 -0.00 0.00 0.00 36.73 39.77 1kkx h TYR 7 CO -0.00 -0.32 0.51 1.49 -0.00 0.00 0.00 178.16 179.83 1kkx h GLU 8 N -0.49 0.02 0.17 0.10 4.81 -0.75 0.62 114.58 119.06 1kkx h GLU 8 Ca -0.02 -0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.20 1kkx h GLU 8 Cb 0.43 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.81 1kkx h GLU 8 CO -0.01 0.01 -0.08 -0.07 -0.73 0.00 0.00 179.01 178.13 1kkx h LEU 9 N 0.02 -0.20 -1.39 1.64 3.38 -1.16 -1.39 115.31 116.21 1kkx h LEU 9 Ca 0.34 0.01 0.05 0.00 0.09 0.00 0.00 57.88 58.36 1kkx h LEU 9 Cb 1.33 0.05 -0.04 0.00 0.09 0.00 0.00 40.66 42.09 1kkx h LEU 9 CO -0.01 -0.13 0.45 2.19 0.09 0.00 0.00 178.44 181.03 1kkx h PHE 10 N -0.25 0.76 -0.15 1.13 -5.15 -1.24 -2.80 116.94 109.23 1kkx h PHE 10 Ca -0.02 0.02 0.02 0.00 -0.20 0.00 0.00 57.97 57.79 1kkx h PHE 10 Cb 0.18 -0.25 -0.04 0.00 0.22 0.00 0.00 35.95 36.06 1kkx h PHE 10 CO 0.17 0.43 -0.26 1.98 -2.00 0.00 0.00 178.31 178.63 1kkx h MET 11 N 0.77 -0.20 -1.08 6.09 4.05 0.35 0.94 114.93 125.84 1kkx h MET 11 Ca 0.28 0.01 0.30 0.00 -0.28 0.00 0.00 59.70 60.02 1kkx h MET 11 Cb 0.15 0.05 -0.06 0.00 -0.80 0.00 0.00 31.60 30.93 1kkx h MET 11 CO -0.08 -0.13 0.76 0.87 0.23 0.00 0.00 176.91 178.55 1kkx h LYS 12 N -0.21 0.10 0.12 0.39 1.79 -0.99 0.26 116.57 118.03 1kkx h LYS 12 Ca 0.03 -0.01 -0.01 0.00 -2.18 0.00 0.00 60.65 58.49 1kkx h LYS 12 Cb 0.29 -0.02 0.00 0.00 -1.58 0.00 0.00 32.23 30.91 1kkx h LYS 12 CO -0.26 0.07 -0.06 0.77 -1.08 0.00 0.00 179.45 178.89 1kkx h SER 13 N 0.10 -0.13 -0.10 0.86 0.02 -0.16 -2.62 113.55 111.52 1kkx h SER 13 Ca 0.54 -0.43 0.02 0.00 -0.84 0.00 0.00 61.79 61.08 1kkx h SER 13 Cb 1.94 0.03 -0.04 0.00 0.14 0.00 0.00 62.40 64.47 1kkx h SER 13 CO -0.08 0.43 -0.37 0.25 -1.14 0.00 0.00 176.83 175.92 1kkx h LEU 14 N -0.77 -1.18 -1.93 5.07 7.12 0.27 0.16 115.31 124.06 1kkx h LEU 14 Ca -0.02 0.14 0.24 0.00 0.13 0.00 0.00 57.88 58.38 1kkx h LEU 14 Cb 0.55 0.46 -0.04 0.00 -0.53 0.00 0.00 40.66 41.10 1kkx h LEU 14 CO 0.03 -0.33 0.61 0.40 -0.13 0.00 0.00 178.44 179.02 1kkx h ILE 15 N -0.39 0.58 -0.04 4.05 1.08 -1.48 1.00 117.51 122.31 1kkx h ILE 15 Ca 0.02 -0.02 -0.04 0.00 -0.39 0.00 0.00 64.86 64.43 1kkx h ILE 15 Cb 0.46 0.52 -0.01 0.00 -3.07 0.00 0.00 36.82 34.73 1kkx h ILE 15 CO -0.30 0.01 -0.19 -0.08 -0.69 0.00 0.00 178.15 176.91 1kkx h GLU 16 N 0.06 0.06 0.01 2.37 4.81 -0.32 -0.23 114.58 121.33 1kkx h GLU 16 Ca 0.42 -0.01 -0.12 0.00 -0.13 0.00 0.00 59.36 59.51 1kkx h GLU 16 Cb 1.57 -0.01 0.01 0.00 0.63 0.00 0.00 28.75 30.96 1kkx h GLU 16 CO -0.03 0.25 -0.48 -0.97 -0.73 0.00 0.00 179.01 177.05 1kkx h ASN 17 N 0.05 0.40 -0.81 1.04 -1.24 0.20 -0.89 115.58 114.33 1kkx h ASN 17 Ca 0.01 -0.79 -0.02 0.00 0.71 0.00 0.00 56.30 56.21 1kkx h ASN 17 Cb 0.36 -0.12 -0.04 0.00 0.73 0.00 0.00 38.32 39.25 1kkx h ASN 17 CO 0.03 1.14 0.44 0.00 -1.29 0.00 0.00 177.43 177.74 1kkx h LYS 19 N 1.13 0.00 0.00 0.00 3.64 -1.10 1.88 116.57 122.11 1kkx h LYS 19 Ca 0.28 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.66 1kkx h LYS 19 Cb 0.04 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 1kkx h LYS 19 CO -0.04 0.25 -1.42 0.36 -2.27 0.00 0.00 179.45 176.32 1kkx n LYS 20 N -3.25 0.62 -0.34 1.90 -0.00 -0.34 -3.88 118.16 112.87 1kkx n LYS 20 Ca 0.02 -0.02 0.07 0.00 -0.00 0.00 0.00 58.31 58.38 1kkx n LYS 20 Cb 0.54 -1.69 0.23 0.00 -0.00 0.00 0.00 35.03 34.10 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 -2.48 2.53 -2.74 -1.58 0.00 0.36 -4.89 116.66 107.86 1kkx n ARG 21 Ca -0.02 -1.83 -0.07 0.00 -0.00 0.00 0.00 57.85 55.94 1kkx n ARG 21 Cb 0.55 -1.56 0.03 0.00 0.00 0.00 0.00 32.46 31.48 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 0.77 -3.01 -3.67 6.15 5.15 -1.18 -4.10 115.26 115.36 1kkx n ASN 22 Ca 0.17 -0.17 -0.29 0.00 -0.60 0.00 0.00 54.58 53.69 1kkx n ASN 22 Cb 0.54 -1.91 0.03 0.00 -0.53 0.00 0.00 39.78 37.91 1kkx n ASN 22 CO 0.00 0.00 0.00 0.80 1.40 0.00 0.00 177.26 179.46 1kkx n MET 23 N -1.92 -1.16 -0.04 1.20 0.00 0.64 -4.84 117.12 111.00 1kkx n MET 23 Ca -0.02 0.57 -0.00 0.00 0.00 0.00 0.00 57.70 58.25 1kkx n MET 23 Cb 0.53 -3.84 0.01 0.00 0.00 0.00 0.00 33.22 29.92 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 -3.78 1.09 -3.10 2.12 -0.04 -1.24 -4.44 135.00 125.61 1kkx n PRO 24 Ca -0.12 -0.12 0.04 0.00 -0.04 0.00 0.00 63.50 63.26 1kkx n PRO 24 Cb 0.59 -1.25 -0.00 0.00 -0.04 0.00 0.00 33.50 32.81 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 -0.12 -0.97 0.33 1.53 2.96 -1.26 -4.86 118.68 116.28 1kkx s LEU 25 Ca 0.02 -0.05 0.26 0.00 -0.22 0.00 0.00 54.13 54.14 1kkx s LEU 25 Cb 0.02 1.50 0.95 0.00 0.50 0.00 0.00 46.19 49.16 1kkx s LEU 25 CO 0.01 -0.16 1.78 1.56 -1.32 0.00 0.00 176.35 178.21 1kkx h GLN 26 N 7.21 0.00 -2.66 1.98 1.08 -2.00 -3.41 115.11 117.31 1kkx h GLN 26 Ca -0.04 0.00 -0.21 0.00 -1.45 0.00 0.00 58.65 56.95 1kkx h GLN 26 Cb 1.19 0.00 -0.32 0.00 -0.05 0.00 0.00 27.48 28.30 1kkx h GLN 26 CO 0.02 0.00 -0.53 -1.12 -0.95 0.00 0.00 178.83 176.25 1kkx s SER 27 N -4.87 0.46 0.61 1.46 0.01 -1.26 -5.15 113.70 104.97 1kkx s SER 27 Ca 0.05 0.45 -0.18 0.00 1.31 0.00 0.00 55.95 57.58 1kkx s SER 27 Cb 0.09 0.76 -0.04 0.00 0.21 0.00 0.00 66.02 67.04 1kkx s SER 27 CO 0.51 -0.26 1.09 -0.38 0.41 0.00 0.00 173.24 174.61 1kkx n ILE 28 N 5.35 4.13 -0.82 1.44 2.08 -1.26 -4.78 119.36 125.49 1kkx n ILE 28 Ca -0.06 -0.50 -0.29 0.00 0.56 0.00 0.00 62.75 62.46 1kkx n ILE 28 Cb 0.50 -1.29 -0.03 0.00 -0.75 0.00 0.00 39.64 38.06 1kkx n ILE 28 CO 0.00 0.00 0.00 -2.65 0.56 0.00 0.00 176.55 174.46 1kkx n PRO 29 N -1.31 1.65 -0.50 0.38 -0.02 -1.26 -4.77 135.00 129.18 1kkx n PRO 29 Ca 0.14 -1.51 -0.16 0.00 -2.02 0.00 0.00 63.50 59.95 1kkx n PRO 29 Cb 0.47 -2.59 -0.02 0.00 -0.02 0.00 0.00 33.50 31.35 1kkx n PRO 29 CO 0.00 0.00 0.00 -0.85 1.98 0.00 0.00 175.50 176.63 1kkx n GLU 30 N 5.40 1.30 -3.60 -0.52 0.28 -1.26 -4.76 120.64 117.47 1kkx n GLU 30 Ca 0.43 -1.14 -0.24 0.00 -0.16 0.00 0.00 57.16 56.05 1kkx n GLU 30 Cb 0.23 -2.32 -0.02 0.00 1.43 0.00 0.00 31.44 30.76 1kkx n GLU 30 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 177.13 177.39 1kkx s ILE 31 N 4.11 5.17 0.00 3.84 -1.09 -1.26 -4.38 121.20 127.59 1kkx s ILE 31 Ca 0.27 -0.55 0.00 0.00 -2.23 0.00 0.00 60.65 58.15 1kkx s ILE 31 Cb 0.07 -3.82 0.00 0.00 -1.58 0.00 0.00 42.46 37.13 1kkx s ILE 31 CO -0.01 -0.39 0.00 0.61 -1.23 0.00 0.00 174.94 173.92 1kkx n GLY 32 N -1.37 0.50 3.51 6.18 0.00 -1.02 -3.92 105.19 109.07 1kkx n GLY 32 Ca -0.06 -0.48 -0.19 0.00 0.00 0.00 0.00 46.02 45.29 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 0.88 -2.18 -3.72 1.61 5.15 -1.26 -4.90 115.26 110.84 1kkx n ASN 33 Ca 0.00 -0.70 -0.14 0.00 -0.60 0.00 0.00 54.58 53.14 1kkx n ASN 33 Cb 0.00 -4.74 -0.09 0.00 -0.53 0.00 0.00 39.78 34.43 1kkx n ASN 33 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1kkx s ARG 34 N -5.50 0.63 -1.12 1.20 1.70 -1.25 -5.08 118.95 109.53 1kkx s ARG 34 Ca 0.05 0.16 -0.23 0.00 -0.47 0.00 0.00 55.73 55.24 1kkx s ARG 34 Cb -0.01 0.29 -0.06 0.00 -0.57 0.00 0.00 34.95 34.60 1kkx s ARG 34 CO 0.76 -0.15 1.90 0.21 -1.08 0.00 0.00 175.30 176.95 1kkx s LYS 35 N -0.70 2.68 0.50 3.89 2.47 -1.26 -4.38 119.74 122.93 1kkx s LYS 35 Ca -0.08 -1.03 0.00 0.00 -1.56 0.00 0.00 55.97 53.31 1kkx s LYS 35 Cb -0.04 -5.23 0.00 0.00 -1.46 0.00 0.00 37.83 31.10 1kkx s LYS 35 CO 0.03 -3.63 0.00 -0.89 0.16 0.00 0.00 175.35 171.02 1kkx n ILE 36 N 7.67 -0.70 0.00 5.43 5.41 -1.26 -5.01 119.36 130.90 1kkx n ILE 36 Ca 0.44 0.74 0.00 0.00 1.00 0.00 0.00 62.75 64.93 1kkx n ILE 36 Cb 0.47 -1.14 0.00 0.00 -0.71 0.00 0.00 39.64 38.26 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 -4.14 0.00 0.00 4.38 2.85 -1.26 -5.01 115.26 112.08 1kkx n ASN 37 Ca -0.07 0.00 0.03 0.00 -0.11 0.00 0.00 54.58 54.43 1kkx n ASN 37 Cb 0.57 0.00 0.14 0.00 1.24 0.00 0.00 39.78 41.73 1kkx n ASN 37 CO 0.00 0.00 0.00 0.18 -2.11 0.00 0.00 177.26 175.33 1kkx n LEU 38 N 0.00 0.00 -0.06 1.20 4.77 -1.26 -2.81 117.00 118.84 1kkx n LEU 38 Ca 0.00 0.45 -0.22 0.00 -0.03 0.00 0.00 56.01 56.22 1kkx n LEU 38 Cb 0.00 -0.45 -0.12 0.00 -2.33 0.00 0.00 43.42 40.51 1kkx n LEU 38 CO 0.00 -0.35 -0.62 -0.26 -1.33 0.00 0.00 177.39 174.82 1kkx h PHE 39 N 0.00 0.19 0.00 -1.77 -1.00 -1.97 -3.23 116.94 109.17 1kkx h PHE 39 Ca 0.00 -0.14 0.00 0.00 2.81 0.00 0.00 57.97 60.64 1kkx h PHE 39 Cb 0.10 -0.01 0.00 0.00 3.61 0.00 0.00 35.95 39.65 1kkx h PHE 39 CO 0.00 1.60 0.00 0.98 -1.61 0.00 0.00 178.31 179.28 1kkx n TYR 40 N -4.08 0.00 -0.43 -0.55 9.36 -1.12 0.16 117.16 120.50 1kkx n TYR 40 Ca -0.32 0.00 0.36 0.00 3.32 0.00 0.00 57.90 61.27 1kkx n TYR 40 Cb 0.82 -0.16 0.69 0.00 -0.63 0.00 0.00 39.34 40.05 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 0.16 -0.17 2.98 -0.00 -1.81 1.49 115.31 117.95 1kkx h LEU 41 Ca 0.00 0.05 -0.02 0.00 -0.00 0.00 0.00 57.88 57.92 1kkx h LEU 41 Cb 0.00 0.04 -0.01 0.00 -0.00 0.00 0.00 40.66 40.69 1kkx h LEU 41 CO 0.00 -0.03 0.04 0.22 -0.00 0.00 0.00 178.44 178.67 1kkx h TYR 42 N 0.11 0.29 -1.25 0.17 3.20 -1.32 -1.92 116.97 116.24 1kkx h TYR 42 Ca 0.71 -0.04 0.36 0.00 3.14 0.00 0.00 58.73 62.90 1kkx h TYR 42 Cb 2.47 -0.08 -0.05 0.00 1.54 0.00 0.00 36.73 40.61 1kkx h TYR 42 CO -0.00 0.42 1.07 0.52 -1.64 0.00 0.00 178.16 178.53 1kkx h MET 43 N 0.08 0.00 0.20 1.82 2.86 1.19 0.81 114.93 121.88 1kkx h MET 43 Ca 0.05 0.00 -0.34 0.00 -2.06 0.00 0.00 59.70 57.35 1kkx h MET 43 Cb 0.28 0.00 0.02 0.00 0.06 0.00 0.00 31.60 31.96 1kkx h MET 43 CO 0.00 0.00 -1.63 -0.07 1.06 0.00 0.00 176.91 176.27 1kkx h LEU 44 N 0.00 0.67 -1.94 1.22 3.38 -1.21 -3.29 115.31 114.14 1kkx h LEU 44 Ca 0.60 -0.87 0.06 0.00 0.09 0.00 0.00 57.88 57.75 1kkx h LEU 44 Cb 2.74 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 43.26 1kkx h LEU 44 CO -0.01 1.72 0.19 1.62 0.09 0.00 0.00 178.44 182.05 1kkx h VAL 45 N 0.12 0.91 -1.73 1.22 3.04 0.92 -0.90 116.25 119.82 1kkx h VAL 45 Ca -0.30 -0.03 0.53 0.00 -1.01 0.00 0.00 66.70 65.89 1kkx h VAL 45 Cb 2.11 0.82 -0.10 0.00 -2.01 0.00 0.00 31.29 32.12 1kkx h VAL 45 CO 0.21 0.01 1.20 0.00 -1.01 0.00 0.00 177.57 177.99 1kkx n GLN 46 N -4.47 -0.01 -0.34 4.17 6.02 -0.70 0.27 117.38 122.31 1kkx n GLN 46 Ca 0.03 1.14 0.33 0.00 -0.01 0.00 0.00 57.00 58.49 1kkx n GLN 46 Cb 0.29 -2.47 0.69 0.00 1.02 0.00 0.00 30.24 29.78 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 0.09 0.00 -1.09 1.63 -1.38 -2.03 116.57 113.79 1kkx h LYS 47 Ca 0.91 -0.01 -0.32 0.00 -0.85 0.00 0.00 60.65 60.39 1kkx h LYS 47 Cb 3.38 -0.02 -0.05 0.00 -0.60 0.00 0.00 32.23 34.94 1kkx h LYS 47 CO -0.19 0.06 -2.14 0.34 -3.45 0.00 0.00 179.45 174.07 1kkx n PHE 48 N -4.30 0.00 0.00 1.91 -0.00 0.76 -5.00 117.46 110.83 1kkx n PHE 48 Ca 0.27 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.72 1kkx n PHE 48 Cb 1.20 -0.75 0.00 0.00 -0.00 0.00 0.00 39.48 39.92 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 2.21 2.12 3.30 7.13 0.00 -0.54 -4.91 105.19 114.50 1kkx n GLY 49 Ca -0.37 -0.22 -0.46 0.00 0.00 0.00 0.00 46.02 44.97 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 2.16 0.23 -0.02 0.00 -1.26 -4.76 107.32 103.01 1kkx s GLY 50 Ca 0.00 -2.64 -0.16 0.00 0.00 0.00 0.00 44.72 41.92 1kkx s GLY 50 CO 0.00 1.20 1.57 0.00 0.00 0.00 0.00 173.10 175.86 1kkx h ALA 51 N 8.70 0.23 0.00 3.20 0.00 -1.91 1.31 119.26 130.79 1kkx h ALA 51 Ca -0.24 0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1kkx h ALA 51 Cb 1.09 0.87 0.00 0.00 0.00 0.00 0.00 17.79 19.75 1kkx h ALA 51 CO 0.99 -0.57 0.00 -3.47 0.00 0.00 0.00 179.25 176.19 1kkx n ASP 52 N -5.49 0.60 -0.04 0.00 -0.08 -1.26 -0.99 116.55 109.29 1kkx n ASP 52 Ca 0.10 0.73 -0.12 0.00 -1.51 0.00 0.00 54.79 53.99 1kkx n ASP 52 Cb 0.40 -0.83 -0.14 0.00 2.34 0.00 0.00 41.12 42.90 1kkx n ASP 52 CO 0.00 0.00 0.00 1.67 0.12 0.00 0.00 177.20 178.99 1kkx n GLN 53 N -2.25 0.67 0.00 -0.67 -0.06 0.42 -3.99 117.38 111.50 1kkx n GLN 53 Ca -0.00 0.22 0.14 0.00 -2.00 0.00 0.00 57.00 55.36 1kkx n GLN 53 Cb 0.10 -1.70 0.64 0.00 -4.06 0.00 0.00 30.24 25.21 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 -3.09 0.00 -0.02 1.69 3.14 0.54 -3.77 118.33 116.81 1kkx n VAL 54 Ca -0.25 -0.06 -0.16 0.00 -2.96 0.00 0.00 64.34 60.90 1kkx n VAL 54 Cb 1.07 -0.11 -0.09 0.00 -1.06 0.00 0.00 33.84 33.65 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 0.59 1.36 -1.81 1.55 1.35 -1.19 -3.32 112.91 111.44 1kkx h THR 55 Ca 0.00 -1.89 -0.71 0.00 -0.55 0.00 0.00 66.41 63.26 1kkx h THR 55 Cb 0.34 2.23 -0.32 0.00 -1.73 0.00 0.00 68.15 68.67 1kkx h THR 55 CO 0.00 0.57 0.49 -2.11 -0.25 0.00 0.00 175.52 174.22 1kkx n ARG 56 N -4.18 2.97 0.00 4.72 0.00 -1.25 -4.90 116.66 114.01 1kkx n ARG 56 Ca -0.08 -3.82 0.00 0.00 -0.00 0.00 0.00 57.85 53.95 1kkx n ARG 56 Cb 0.64 -2.26 0.00 0.00 -0.00 0.00 0.00 32.46 30.83 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 -0.54 0.00 -0.11 8.89 5.66 -1.25 -5.09 114.28 121.85 1kkx n THR 57 Ca 0.50 0.00 -0.17 0.00 -3.05 0.00 0.00 64.05 61.33 1kkx n THR 57 Cb 0.38 0.00 -0.09 0.00 -1.55 0.00 0.00 70.33 69.07 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 0.51 0.19 1.09 6.02 -1.26 -4.44 117.38 119.49 1kkx n GLN 58 Ca 0.00 0.14 0.18 0.00 -0.01 0.00 0.00 57.00 57.32 1kkx n GLN 58 Cb 0.00 -1.39 0.77 0.00 1.02 0.00 0.00 30.24 30.65 1kkx n GLN 58 CO 0.00 0.00 0.00 -0.56 -1.01 0.00 0.00 177.06 175.49 1kkx h GLN 59 N -0.22 0.00 -1.00 -1.09 -0.00 -1.97 0.27 115.11 111.10 1kkx h GLN 59 Ca -0.49 0.00 0.11 0.00 -0.00 0.00 0.00 58.65 58.27 1kkx h GLN 59 Cb 1.66 0.00 -0.08 0.00 -0.00 0.00 0.00 27.48 29.06 1kkx h GLN 59 CO -0.15 0.00 0.63 2.35 -0.00 0.00 0.00 178.83 181.67 1kkx h TRP 60 N 0.00 1.15 -0.98 0.06 -0.00 -1.78 0.37 115.95 114.78 1kkx h TRP 60 Ca 0.11 0.03 0.20 0.00 -0.00 0.00 0.00 58.89 59.24 1kkx h TRP 60 Cb 0.91 -0.37 -0.09 0.00 -0.00 0.00 0.00 29.16 29.61 1kkx h TRP 60 CO 0.00 0.48 0.62 1.03 -0.00 0.00 0.00 178.44 180.56 1kkx h SER 61 N 1.02 0.61 0.45 2.65 0.87 -1.22 0.64 113.55 118.57 1kkx h SER 61 Ca 0.49 0.08 -0.01 0.00 -1.23 0.00 0.00 61.79 61.11 1kkx h SER 61 Cb 0.44 -0.03 -0.02 0.00 -0.44 0.00 0.00 62.40 62.35 1kkx h SER 61 CO -0.25 0.22 -0.39 0.24 -0.53 0.00 0.00 176.83 176.11 1kkx h MET 62 N 0.60 -0.81 0.00 2.24 2.86 -0.40 1.04 114.93 120.47 1kkx h MET 62 Ca 0.54 0.05 0.00 0.00 -2.06 0.00 0.00 59.70 58.24 1kkx h MET 62 Cb 1.07 0.18 0.00 0.00 0.06 0.00 0.00 31.60 32.92 1kkx h MET 62 CO -0.30 -0.54 0.00 0.28 1.06 0.00 0.00 176.91 177.41 1kkx n VAL 63 N -5.50 0.00 -0.35 -2.22 0.31 0.28 0.24 118.33 111.09 1kkx n VAL 63 Ca -0.11 1.28 0.33 0.00 -0.01 0.00 0.00 64.34 65.83 1kkx n VAL 63 Cb 0.39 -2.27 0.59 0.00 -0.91 0.00 0.00 33.84 31.65 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 -1.36 1.09 0.11 3.52 0.00 0.20 0.12 120.51 124.19 1kkx n ALA 64 Ca 0.00 0.95 0.07 0.00 0.00 0.00 0.00 53.44 54.46 1kkx n ALA 64 Cb 0.00 -1.00 0.01 0.00 0.00 0.00 0.00 19.45 18.47 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 -0.24 0.00 1.08 0.12 -0.48 115.11 115.59 1kkx h GLN 65 Ca 0.83 0.00 0.04 0.00 -1.45 0.00 0.00 58.65 58.07 1kkx h GLN 65 Cb 2.33 0.00 -0.04 0.00 -0.05 0.00 0.00 27.48 29.73 1kkx h GLN 65 CO -0.67 0.15 0.00 -0.09 -0.95 0.00 0.00 178.83 177.28 1kkx h ARG 66 N 0.00 0.08 -0.84 1.46 1.12 0.53 -1.19 114.38 115.54 1kkx h ARG 66 Ca -0.04 -0.00 -0.03 0.00 -1.11 0.00 0.00 59.98 58.79 1kkx h ARG 66 Cb 1.21 -0.02 -0.02 0.00 -0.01 0.00 0.00 29.97 31.13 1kkx h ARG 66 CO 0.02 0.05 0.04 1.47 -3.11 0.00 0.00 179.97 178.44 1kkx n LEU 67 N -5.14 3.31 -3.87 3.80 -0.00 -1.16 -4.90 117.00 109.03 1kkx n LEU 67 Ca -0.01 -1.69 -0.32 0.00 -0.00 0.00 0.00 56.01 53.99 1kkx n LEU 67 Cb 0.13 -0.59 0.01 0.00 -0.00 0.00 0.00 43.42 42.96 1kkx n LEU 67 CO 0.25 0.46 -0.16 0.00 -0.00 0.00 0.00 177.39 177.94 1kkx n GLN 68 N 0.21 -1.72 0.00 1.47 1.13 -0.45 -2.45 117.38 115.58 1kkx n GLN 68 Ca 0.14 0.35 0.00 0.00 -1.94 0.00 0.00 57.00 55.56 1kkx n GLN 68 Cb 0.72 -3.95 0.00 0.00 0.11 0.00 0.00 30.24 27.12 1kkx n GLN 68 CO 0.00 0.00 0.00 1.51 -1.44 0.00 0.00 177.06 177.13 1kkx n ILE 69 N -4.43 0.00 -2.31 5.09 3.06 -0.95 -4.16 119.36 115.65 1kkx n ILE 69 Ca -0.18 0.00 -0.21 0.00 -2.50 0.00 0.00 62.75 59.86 1kkx n ILE 69 Cb 0.62 -0.47 -0.02 0.00 0.54 0.00 0.00 39.64 40.31 1kkx n ILE 69 CO 0.00 0.00 0.00 -0.24 -2.50 0.00 0.00 176.55 173.81 1kkx n SER 70 N -2.31 -5.82 -3.18 9.51 2.88 -0.23 -4.91 113.62 109.56 1kkx n SER 70 Ca 0.00 0.05 -0.26 0.00 -1.33 0.00 0.00 58.87 57.32 1kkx n SER 70 Cb 0.43 -4.88 -0.06 0.00 -0.75 0.00 0.00 64.21 58.96 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 -1.94 3.84 -0.18 -3.46 -0.08 -1.26 -4.94 116.55 108.52 1kkx n ASP 71 Ca -0.24 -3.51 0.17 0.00 -1.51 0.00 0.00 54.79 49.70 1kkx n ASP 71 Cb 0.69 -0.62 0.31 0.00 2.34 0.00 0.00 41.12 43.84 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 0.34 0.62 -0.06 -0.67 0.18 -1.26 0.22 117.16 116.53 1kkx n TYR 72 Ca 0.30 0.67 -0.09 0.00 1.88 0.00 0.00 57.90 60.66 1kkx n TYR 72 Cb 0.42 -1.09 -0.02 0.00 -0.38 0.00 0.00 39.34 38.27 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 0.25 -0.02 -3.48 1.08 -1.92 -0.35 115.11 110.67 1kkx h GLN 73 Ca 0.46 -0.02 0.01 0.00 -1.45 0.00 0.00 58.65 57.66 1kkx h GLN 73 Cb 1.20 -0.06 -0.00 0.00 -0.05 0.00 0.00 27.48 28.58 1kkx h GLN 73 CO -0.45 0.17 0.03 0.37 -0.95 0.00 0.00 178.83 178.00 1kkx h GLN 74 N 0.26 0.00 0.12 1.46 5.75 0.22 -2.55 115.11 120.37 1kkx h GLN 74 Ca 0.10 0.00 -0.01 0.00 -0.15 0.00 0.00 58.65 58.59 1kkx h GLN 74 Cb 0.02 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.57 1kkx h GLN 74 CO -0.06 0.00 -0.06 -0.07 -2.65 0.00 0.00 178.83 175.99 1kkx h LEU 75 N 0.00 -0.14 -0.94 -2.39 -0.00 -0.74 -1.47 115.31 109.63 1kkx h LEU 75 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.90 1kkx h LEU 75 Cb 0.06 0.04 0.00 0.00 -0.00 0.00 0.00 40.66 40.76 1kkx h LEU 75 CO -0.00 -0.10 0.03 1.21 -0.00 0.00 0.00 178.44 179.58 1kkx n GLU 76 N -2.46 0.09 0.14 1.13 2.13 -1.11 0.26 120.64 120.83 1kkx n GLU 76 Ca -0.02 0.58 -0.00 0.00 0.66 0.00 0.00 57.16 58.38 1kkx n GLU 76 Cb 0.06 -1.83 0.24 0.00 0.27 0.00 0.00 31.44 30.19 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 0.07 0.17 4.31 0.87 -0.99 1.92 113.55 119.91 1kkx h SER 77 Ca 0.00 -0.03 -0.01 0.00 -1.23 0.00 0.00 61.79 60.52 1kkx h SER 77 Cb 0.05 -0.02 0.00 0.00 -0.44 0.00 0.00 62.40 61.99 1kkx h SER 77 CO 0.00 0.55 -0.08 0.16 -0.53 0.00 0.00 176.83 176.93 1kkx h ILE 78 N 0.06 0.47 0.55 2.23 3.07 0.47 0.12 117.51 124.48 1kkx h ILE 78 Ca -0.00 -1.06 -0.03 0.00 1.55 0.00 0.00 64.86 65.32 1kkx h ILE 78 Cb 0.89 0.82 0.01 0.00 -0.27 0.00 0.00 36.82 38.27 1kkx h ILE 78 CO 0.07 0.14 -0.26 0.22 -1.05 0.00 0.00 178.15 177.26 1kkx h TYR 79 N -0.99 -0.69 0.00 0.16 5.03 -0.77 0.24 116.97 119.95 1kkx h TYR 79 Ca -0.02 -0.02 -0.16 0.00 2.58 0.00 0.00 58.73 61.11 1kkx h TYR 79 Cb 0.40 0.23 -0.02 0.00 1.55 0.00 0.00 36.73 38.89 1kkx h TYR 79 CO 0.06 -0.37 -0.86 0.35 -1.32 0.00 0.00 178.16 176.02 1kkx h PHE 80 N -0.91 0.01 0.00 -3.82 3.57 0.28 4.82 116.94 120.89 1kkx h PHE 80 Ca -0.08 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.42 1kkx h PHE 80 Cb 0.63 -0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.37 1kkx h PHE 80 CO -0.01 1.34 0.00 0.54 -2.23 0.00 0.00 178.31 177.95 1kkx n ARG 81 N -4.48 0.18 0.00 1.11 3.00 0.09 -3.29 116.66 113.27 1kkx n ARG 81 Ca -0.25 0.27 0.00 0.00 -0.01 0.00 0.00 57.85 57.86 1kkx n ARG 81 Cb 0.62 -1.76 0.00 0.00 0.00 0.00 0.00 32.46 31.32 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 -2.08 0.00 -2.11 0.55 5.41 0.20 -4.67 119.36 116.65 1kkx n ILE 82 Ca 0.04 -0.07 -0.01 0.00 1.00 0.00 0.00 62.75 63.71 1kkx n ILE 82 Cb 0.32 0.63 -0.01 0.00 -0.71 0.00 0.00 39.64 39.86 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 -0.31 -0.02 0.00 1.39 7.94 0.05 -4.29 117.00 121.77 1kkx n LEU 83 Ca 0.00 -1.46 0.00 0.00 -1.11 0.00 0.00 56.01 53.44 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 0.81 0.39 -0.11 -1.11 0.00 0.00 177.39 177.37 1kkx n LEU 84 N 0.11 0.00 -0.22 -1.96 -0.00 1.57 -2.09 117.00 114.41 1kkx n LEU 84 Ca -0.05 0.78 0.28 0.00 -0.00 0.00 0.00 56.01 57.02 1kkx n LEU 84 Cb 0.75 -0.28 0.43 0.00 -0.00 0.00 0.00 43.42 44.31 1kkx n LEU 84 CO -0.04 -0.28 1.25 -0.81 -0.00 0.00 0.00 177.39 177.51 1kkx n PRO 85 N -1.59 0.01 -0.02 1.96 -0.04 -1.26 -0.49 135.00 133.58 1kkx n PRO 85 Ca 0.00 1.01 -0.10 0.00 -0.04 0.00 0.00 63.50 64.37 1kkx n PRO 85 Cb 0.00 -2.52 -0.14 0.00 -0.04 0.00 0.00 33.50 30.80 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 0.08 0.11 0.54 3.20 -1.85 -3.07 116.97 115.97 1kkx h TYR 86 Ca 0.49 -0.06 -0.35 0.00 3.14 0.00 0.00 58.73 61.96 1kkx h TYR 86 Cb 2.93 -0.00 -0.02 0.00 1.54 0.00 0.00 36.73 41.18 1kkx h TYR 86 CO 0.00 1.12 -1.94 0.39 -1.64 0.00 0.00 178.16 176.09 1kkx n GLU 87 N -3.12 0.74 0.12 1.82 1.02 0.36 -3.45 120.64 118.13 1kkx n GLU 87 Ca -0.19 0.27 0.05 0.00 -0.02 0.00 0.00 57.16 57.28 1kkx n GLU 87 Cb 1.05 -1.73 0.02 0.00 -0.02 0.00 0.00 31.44 30.76 1kkx n GLU 87 CO 0.00 0.00 0.00 -0.09 1.18 0.00 0.00 177.13 178.22 1kkx h ARG 88 N 0.06 0.00 0.00 3.49 2.43 -1.42 -3.25 114.38 115.69 1kkx h ARG 88 Ca -0.40 0.00 -0.06 0.00 -0.81 0.00 0.00 59.98 58.71 1kkx h ARG 88 Cb 2.03 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 31.57 1kkx h ARG 88 CO 0.09 0.25 -1.20 1.58 -1.51 0.00 0.00 179.97 179.18 1kkx n HIS 89 N -3.00 0.93 0.09 2.20 -0.00 -1.16 -4.13 115.22 110.15 1kkx n HIS 89 Ca -0.01 0.29 0.09 0.00 0.46 0.00 0.00 57.72 58.54 1kkx n HIS 89 Cb 0.69 -0.99 -0.02 0.00 -0.12 0.00 0.00 29.99 29.55 1kkx n HIS 89 CO 0.00 0.00 0.00 -0.12 0.46 0.00 0.00 176.34 176.68 1kkx n MET 90 N -2.73 0.61 0.00 1.57 0.00 -1.22 -4.54 117.12 110.80 1kkx n MET 90 Ca -0.04 0.14 0.00 0.00 -0.00 0.00 0.00 57.70 57.81 1kkx n MET 90 Cb 0.66 -1.82 0.00 0.00 0.00 0.00 0.00 33.22 32.05 1kkx n MET 90 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 175.97 175.08 1kkx n ILE 91 N -2.72 0.00 -0.60 1.12 5.41 -1.23 -4.69 119.36 116.65 1kkx n ILE 91 Ca -0.02 1.06 0.00 0.00 1.00 0.00 0.00 62.75 64.79 1kkx n ILE 91 Cb 0.62 -1.64 0.00 0.00 -0.71 0.00 0.00 39.64 37.91 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 -1.16 -3.11 -1.54 4.38 7.64 -1.26 -0.96 113.62 117.61 1kkx n SER 92 Ca 0.00 0.00 -0.08 0.00 1.01 0.00 0.00 58.87 59.80 1kkx n SER 92 Cb 0.00 -2.35 0.03 0.00 -1.01 0.00 0.00 64.21 60.87 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 0.26 -2.68 0.00 1.43 6.02 -1.26 -4.95 117.38 116.20 1kkx n GLN 93 Ca 0.00 0.28 0.10 0.00 -0.01 0.00 0.00 57.00 57.38 1kkx n GLN 93 Cb 0.26 -3.66 -0.04 0.00 1.02 0.00 0.00 30.24 27.82 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 -2.02 0.95 -0.01 -1.09 1.02 -0.14 -4.26 120.64 115.10 1kkx n GLU 94 Ca 0.00 -0.68 0.12 0.00 -0.02 0.00 0.00 57.16 56.58 1kkx n GLU 94 Cb 0.52 -1.46 0.69 0.00 -0.02 0.00 0.00 31.44 31.18 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 1.42 -0.82 1.66 0.62 0.00 -1.26 -3.49 105.19 103.33 1kkx n GLY 95 Ca 0.07 -0.20 0.03 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.71 2.28 -1.93 -0.61 5.41 -1.26 -3.65 119.36 118.90 1kkx n ILE 96 Ca 0.19 -1.17 0.00 0.00 1.00 0.00 0.00 62.75 62.77 1kkx n ILE 96 Cb 0.13 -0.35 0.00 0.00 -0.71 0.00 0.00 39.64 38.70 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 0.35 0.00 0.00 0.38 5.02 -1.23 -4.70 118.16 117.99 1kkx n LYS 97 Ca 0.25 -0.25 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 1kkx n LYS 97 Cb 1.06 -0.14 0.00 0.00 -0.02 0.00 0.00 35.03 35.93 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 0.00 0.43 -1.01 1.97 1.02 -1.26 -4.83 120.64 116.97 1kkx n GLU 98 Ca 0.00 0.00 -0.22 0.00 -0.02 0.00 0.00 57.16 56.92 1kkx n GLU 98 Cb 0.54 -0.65 0.05 0.00 -0.02 0.00 0.00 31.44 31.37 1kkx n GLU 98 CO 0.00 0.00 0.00 0.25 1.18 0.00 0.00 177.13 178.56 1kkx n THR 99 N -1.50 2.99 -2.51 2.62 -2.24 -1.24 -4.93 114.28 107.47 1kkx n THR 99 Ca 0.00 -1.98 -0.03 0.00 -2.27 0.00 0.00 64.05 59.78 1kkx n THR 99 Cb 0.15 -1.25 -0.02 0.00 -2.10 0.00 0.00 70.33 67.11 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 -0.06 -4.22 -1.44 -0.78 6.02 -1.26 -5.00 117.38 110.63 1kkx n GLN 100 Ca 0.40 3.14 -0.01 0.00 -0.01 0.00 0.00 57.00 60.52 1kkx n GLN 100 Cb 0.64 -4.23 -0.01 0.00 1.02 0.00 0.00 30.24 27.66 1kkx n GLN 100 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1kkx n ALA 101 N 1.88 3.00 -3.85 -1.58 0.00 -1.26 -5.00 120.51 113.70 1kkx n ALA 101 Ca -0.20 -1.59 -0.32 0.00 0.00 0.00 0.00 53.44 51.33 1kkx n ALA 101 Cb 0.31 -0.58 -0.12 0.00 0.00 0.00 0.00 19.45 19.06 1kkx n ALA 101 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1kkx s LYS 102 N -0.23 2.31 0.00 0.00 -0.14 -1.26 -4.88 119.74 115.54 1kkx s LYS 102 Ca 0.18 -2.74 0.00 0.00 -1.36 0.00 0.00 55.97 52.04 1kkx s LYS 102 Cb 0.22 -3.50 0.00 0.00 -1.68 0.00 0.00 37.83 32.87 1kkx s LYS 102 CO -0.09 -1.16 0.00 0.54 -0.76 0.00 0.00 175.35 173.88 1kkx n ARG 103 N 3.01 0.00 0.00 1.68 1.74 -1.26 -5.28 116.66 116.55 1kkx n ARG 103 Ca 0.09 0.00 0.11 0.00 -0.77 0.00 0.00 57.85 57.28 1kkx n ARG 103 Cb 0.34 0.00 0.64 0.00 -1.02 0.00 0.00 32.46 32.43 1kkx n ARG 103 CO 0.00 0.00 0.00 0.44 -1.52 0.00 0.00 177.63 176.55