#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khp s PRO 2 N 0.00 2.51 0.00 1.61 0.04 -1.26 -4.78 135.00 133.12 2khp s PRO 2 Ca 0.00 -0.88 0.00 0.00 0.04 0.00 0.00 61.00 60.16 2khp s PRO 2 Cb 0.00 -5.18 0.00 0.00 0.04 0.00 0.00 34.50 29.36 2khp s PRO 2 CO 0.00 -3.79 0.00 0.41 0.04 0.00 0.00 177.00 173.66 2khp n GLY 3 N 6.15 2.58 0.01 0.56 0.00 -1.26 -5.04 105.19 108.19 2khp n GLY 3 Ca 0.43 -0.42 0.01 0.00 0.00 0.00 0.00 46.02 46.05 2khp n GLY 3 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2khp n SER 4 N 0.00 3.60 -4.17 1.61 3.41 -1.26 -4.92 113.62 111.88 2khp n SER 4 Ca 0.00 0.00 -0.11 0.00 -0.26 0.00 0.00 58.87 58.50 2khp n SER 4 Cb 0.00 1.06 -0.10 0.00 -0.26 0.00 0.00 64.21 64.91 2khp n SER 4 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 2khp s MET 5 N -2.33 0.95 0.03 4.33 -1.94 -1.25 -4.51 119.30 114.58 2khp s MET 5 Ca -0.02 -1.44 0.02 0.00 -1.71 0.00 0.00 55.69 52.54 2khp s MET 5 Cb 0.03 0.06 -0.02 0.00 2.01 0.00 0.00 34.83 36.91 2khp s MET 5 CO 0.25 -0.19 -0.08 0.14 -0.01 0.00 0.00 175.02 175.12 2khp s VAL 6 N -3.89 0.60 -0.23 -6.03 -7.23 -1.21 -4.98 120.40 97.43 2khp s VAL 6 Ca 0.22 -0.87 -0.29 0.00 -1.81 0.00 0.00 61.98 59.22 2khp s VAL 6 Cb 0.07 -0.61 -0.06 0.00 0.56 0.00 0.00 36.38 36.34 2khp s VAL 6 CO 0.01 -0.21 2.22 0.47 -0.31 0.00 0.00 175.10 177.28 2khp n ASP 7 N 1.86 3.14 -4.70 4.85 9.92 -1.26 -4.68 116.55 125.69 2khp n ASP 7 Ca -0.20 0.24 -0.35 0.00 -0.53 0.00 0.00 54.79 53.95 2khp n ASP 7 Cb 0.55 -1.52 -0.09 0.00 -0.64 0.00 0.00 41.12 39.42 2khp n ASP 7 CO 0.00 0.00 0.00 -0.69 0.13 0.00 0.00 177.20 176.64 2khp s VAL 8 N 8.12 4.48 0.02 2.53 1.01 -1.26 -3.30 120.40 132.00 2khp s VAL 8 Ca 1.02 -0.18 0.04 0.00 0.00 0.00 0.00 61.98 62.85 2khp s VAL 8 Cb -0.40 -2.90 -0.02 0.00 0.00 0.00 0.00 36.38 33.06 2khp s VAL 8 CO 0.37 0.60 -0.12 -0.63 0.00 0.00 0.00 175.10 175.32 2khp s ILE 9 N -0.79 0.91 -0.01 2.22 1.01 -0.55 -1.69 121.20 122.30 2khp s ILE 9 Ca 0.12 -0.76 0.03 0.00 0.00 0.00 0.00 60.65 60.05 2khp s ILE 9 Cb -0.12 -0.81 -0.01 0.00 0.01 0.00 0.00 42.46 41.53 2khp s ILE 9 CO 0.02 0.06 -0.11 -0.51 0.00 0.00 0.00 174.94 174.41 2khp s ILE 10 N -0.64 0.84 -0.18 2.92 2.07 -0.12 -0.91 121.20 125.18 2khp s ILE 10 Ca 0.01 -0.44 0.00 0.00 -1.41 0.00 0.00 60.65 58.81 2khp s ILE 10 Cb -0.06 -0.71 0.01 0.00 0.13 0.00 0.00 42.46 41.83 2khp s ILE 10 CO 0.00 0.24 -0.16 -0.31 -1.91 0.00 0.00 174.94 172.81 2khp s TYR 11 N -0.18 2.81 0.21 3.50 1.51 -0.30 -1.28 117.35 123.61 2khp s TYR 11 Ca 0.03 -1.35 0.05 0.00 -1.01 0.00 0.00 57.07 54.78 2khp s TYR 11 Cb -0.05 -1.94 -0.02 0.00 -0.11 0.00 0.00 41.96 39.84 2khp s TYR 11 CO -0.00 -0.67 0.18 0.25 -1.11 0.00 0.00 175.55 174.20 2khp n THR 12 N 4.49 0.00 -3.91 -0.71 -2.24 -0.51 -1.52 114.28 109.88 2khp n THR 12 Ca -0.20 -1.53 -0.09 0.00 -2.27 0.00 0.00 64.05 59.96 2khp n THR 12 Cb 0.51 0.77 -0.08 0.00 -2.10 0.00 0.00 70.33 69.42 2khp n THR 12 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2khp s ARG 13 N -2.85 0.73 -0.50 -0.78 1.70 -1.26 -1.07 118.95 114.93 2khp s ARG 13 Ca 0.25 -0.92 -0.27 0.00 -0.47 0.00 0.00 55.73 54.32 2khp s ARG 13 Cb 0.01 0.29 -0.02 0.00 -0.57 0.00 0.00 34.95 34.66 2khp s ARG 13 CO 0.18 -0.20 1.79 -1.25 -1.08 0.00 0.00 175.30 174.73 2khp s PRO 14 N -3.43 2.97 0.00 3.89 0.04 -1.26 -3.04 135.00 134.17 2khp s PRO 14 Ca 0.02 0.92 0.00 0.00 0.04 0.00 0.00 61.00 61.97 2khp s PRO 14 Cb 0.03 -4.28 0.00 0.00 0.04 0.00 0.00 34.50 30.29 2khp s PRO 14 CO -0.09 -2.31 0.00 0.41 0.04 0.00 0.00 177.00 175.05 2khp n GLY 15 N 5.54 1.69 3.12 0.56 0.00 -1.26 -5.11 105.19 109.73 2khp n GLY 15 Ca 0.21 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.89 2khp n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2khp h PRO 17 N 7.89 0.05 0.00 0.00 0.13 -1.99 -2.54 132.00 135.53 2khp h PRO 17 Ca -0.18 -0.03 -0.01 0.00 -0.87 0.00 0.00 66.00 64.91 2khp h PRO 17 Cb 1.05 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.18 2khp h PRO 17 CO 0.51 0.52 -0.03 1.88 -0.23 0.00 0.00 178.00 180.65 2khp h TYR 18 N -0.42 0.00 -0.04 1.56 0.05 -2.01 -2.55 116.97 113.56 2khp h TYR 18 Ca 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 58.73 58.76 2khp h TYR 18 Cb 0.51 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.25 2khp h TYR 18 CO 0.09 0.03 -0.08 0.00 -1.05 0.00 0.00 178.16 177.15 2khp h ALA 20 N 0.46 1.20 -0.19 0.00 0.00 -1.05 -1.34 119.26 118.33 2khp h ALA 20 Ca 0.00 0.10 0.05 0.00 0.00 0.00 0.00 54.91 55.06 2khp h ALA 20 Cb 0.67 0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.44 2khp h ALA 20 CO 0.02 -0.15 -0.12 0.00 0.00 0.00 0.00 179.25 179.01 2khp h ARG 21 N 0.54 -0.10 0.14 0.00 3.08 -1.52 0.19 114.38 116.71 2khp h ARG 21 Ca 0.45 0.01 -0.00 0.00 0.07 0.00 0.00 59.98 60.50 2khp h ARG 21 Cb 0.65 0.02 -0.00 0.00 0.08 0.00 0.00 29.97 30.72 2khp h ARG 21 CO -0.38 -0.07 -0.09 0.00 -1.07 0.00 0.00 179.97 178.36 2khp h ALA 22 N 1.05 -0.21 -0.26 0.04 0.00 -1.29 -0.81 119.26 117.78 2khp h ALA 22 Ca 0.11 -0.04 0.05 0.00 0.00 0.00 0.00 54.91 55.03 2khp h ALA 22 Cb 0.27 0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.12 2khp h ALA 22 CO -0.26 -0.62 -0.02 0.87 0.00 0.00 0.00 179.25 179.22 2khp h LYS 23 N -0.22 0.06 -0.76 0.00 1.57 -0.96 -1.30 116.57 114.95 2khp h LYS 23 Ca -0.01 -0.00 0.05 0.00 -1.87 0.00 0.00 60.65 58.81 2khp h LYS 23 Cb 0.18 -0.01 -0.05 0.00 0.08 0.00 0.00 32.23 32.43 2khp h LYS 23 CO 0.01 0.04 0.46 0.00 -0.57 0.00 0.00 179.45 179.39 2khp h ALA 24 N 1.24 1.02 0.17 3.86 0.00 -0.47 -0.55 119.26 124.54 2khp h ALA 24 Ca 0.13 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.02 2khp h ALA 24 Cb 0.17 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 2khp h ALA 24 CO -0.23 0.21 -0.12 1.25 0.00 0.00 0.00 179.25 180.36 2khp h LEU 25 N 0.87 -0.29 -1.28 0.00 6.46 -0.45 0.24 115.31 120.86 2khp h LEU 25 Ca 0.32 0.02 0.01 0.00 -0.12 0.00 0.00 57.88 58.11 2khp h LEU 25 Cb 0.12 0.09 -0.04 0.00 -0.73 0.00 0.00 40.66 40.10 2khp h LEU 25 CO -0.15 -0.19 0.48 -0.07 -0.62 0.00 0.00 178.44 177.90 2khp h LEU 26 N -0.29 0.84 -0.76 2.25 3.38 -0.94 -1.36 115.31 118.43 2khp h LEU 26 Ca -0.01 -0.02 -0.08 0.00 0.09 0.00 0.00 57.88 57.85 2khp h LEU 26 Cb 0.25 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 2khp h LEU 26 CO 0.01 0.61 -0.40 0.00 0.09 0.00 0.00 178.44 178.75 2khp h ALA 27 N 1.54 0.92 -0.29 1.53 0.00 -0.68 -2.22 119.26 120.07 2khp h ALA 27 Ca 0.27 -0.36 0.07 0.00 0.00 0.00 0.00 54.91 54.88 2khp h ALA 27 Cb -0.11 -0.06 -0.07 0.00 0.00 0.00 0.00 17.79 17.54 2khp h ALA 27 CO -0.06 0.50 -0.20 -0.09 0.00 0.00 0.00 179.25 179.40 2khp h ARG 28 N 0.00 -0.17 0.00 0.00 2.43 0.66 0.11 114.38 117.41 2khp h ARG 28 Ca -0.00 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.18 2khp h ARG 28 Cb 0.99 0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.58 2khp h ARG 28 CO 0.05 -0.12 0.00 1.57 -1.51 0.00 0.00 179.97 179.97 2khp h LYS 29 N -0.18 0.00 0.00 0.20 2.10 -1.61 -3.46 116.57 113.62 2khp h LYS 29 Ca 0.15 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.80 2khp h LYS 29 Cb 0.41 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.74 2khp h LYS 29 CO -0.39 0.00 0.00 0.41 -2.00 0.00 0.00 179.45 177.47 2khp n GLY 30 N 0.43 0.99 3.63 0.07 0.00 0.37 -5.04 105.19 105.64 2khp n GLY 30 Ca 0.03 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.62 2khp n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2khp s ALA 31 N -2.00 3.25 0.23 4.61 0.00 -0.84 -4.97 121.76 122.05 2khp s ALA 31 Ca 0.00 0.55 -0.30 0.00 0.00 0.00 0.00 51.96 52.21 2khp s ALA 31 Cb 0.00 -3.87 -0.09 0.00 0.00 0.00 0.00 23.12 19.17 2khp s ALA 31 CO 0.00 -1.99 1.07 -1.83 0.00 0.00 0.00 175.76 173.01 2khp s GLU 32 N 4.78 4.67 -0.07 0.00 -1.05 -1.26 -4.31 118.70 121.45 2khp s GLU 32 Ca 0.75 1.71 -0.11 0.00 -0.15 0.00 0.00 54.97 57.16 2khp s GLU 32 Cb -0.27 -3.24 0.02 0.00 -0.44 0.00 0.00 34.13 30.20 2khp s GLU 32 CO 0.30 0.22 0.27 -0.59 0.95 0.00 0.00 175.26 176.41 2khp s PHE 33 N -0.81 -0.23 -0.27 4.83 -0.12 -1.26 -4.62 117.98 115.50 2khp s PHE 33 Ca 0.46 0.50 -0.29 0.00 -0.05 0.00 0.00 56.93 57.55 2khp s PHE 33 Cb -0.30 0.08 -0.01 0.00 -0.63 0.00 0.00 43.02 42.17 2khp s PHE 33 CO 0.37 -0.23 1.42 -0.80 -0.05 0.00 0.00 175.22 175.93 2khp s ASN 34 N -0.46 6.55 -0.42 1.98 -0.87 -0.68 -4.85 114.94 116.18 2khp s ASN 34 Ca -0.06 1.36 -0.25 0.00 -1.57 0.00 0.00 52.86 52.34 2khp s ASN 34 Cb -0.04 -2.54 0.02 0.00 -0.02 0.00 0.00 41.25 38.68 2khp s ASN 34 CO 0.02 -1.16 0.88 -0.70 -2.57 0.00 0.00 177.10 173.57 2khp s GLU 35 N 4.38 3.62 0.04 -0.60 2.12 -1.26 -0.95 118.70 126.05 2khp s GLU 35 Ca 0.62 0.24 0.08 0.00 0.36 0.00 0.00 54.97 56.28 2khp s GLU 35 Cb -0.20 -3.88 -0.03 0.00 0.26 0.00 0.00 34.13 30.28 2khp s GLU 35 CO 0.26 -1.09 -0.24 0.42 -0.54 0.00 0.00 175.26 174.07 2khp s ILE 36 N 3.53 1.92 0.28 -3.70 1.01 -0.41 -5.01 121.20 118.82 2khp s ILE 36 Ca 0.35 -1.30 -0.15 0.00 0.00 0.00 0.00 60.65 59.56 2khp s ILE 36 Cb -0.11 -1.65 -0.08 0.00 0.01 0.00 0.00 42.46 40.62 2khp s ILE 36 CO 0.23 0.30 0.69 -1.81 0.00 0.00 0.00 174.94 174.34 2khp s ASP 37 N -1.19 6.80 -0.06 3.58 1.11 -1.26 -1.42 116.67 124.23 2khp s ASP 37 Ca 0.10 1.22 0.01 0.00 0.18 0.00 0.00 52.55 54.06 2khp s ASP 37 Cb -0.09 -2.35 -0.04 0.00 1.07 0.00 0.00 42.92 41.51 2khp s ASP 37 CO 0.02 -0.12 -0.05 0.00 1.18 0.00 0.00 175.17 176.20 2khp n ALA 38 N -0.06 1.87 0.37 5.23 0.00 -0.23 -4.59 120.51 123.11 2khp n ALA 38 Ca 0.01 -0.25 0.10 0.00 0.00 0.00 0.00 53.44 53.30 2khp n ALA 38 Cb 0.53 0.36 0.43 0.00 0.00 0.00 0.00 19.45 20.76 2khp n ALA 38 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2khp n SER 39 N -2.66 0.45 -0.21 0.00 2.88 -1.26 -2.59 113.62 110.24 2khp n SER 39 Ca -0.10 0.62 0.26 0.00 -1.33 0.00 0.00 58.87 58.32 2khp n SER 39 Cb 0.61 -0.71 0.66 0.00 -0.75 0.00 0.00 64.21 64.02 2khp n SER 39 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2khp h ALA 40 N 2.28 2.65 -2.48 -1.46 0.00 -1.91 -3.42 119.26 114.92 2khp h ALA 40 Ca 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.81 2khp h ALA 40 Cb 0.27 0.04 -0.14 0.00 0.00 0.00 0.00 17.79 17.96 2khp h ALA 40 CO 0.00 -0.93 -0.41 0.95 0.00 0.00 0.00 179.25 178.86 2khp s THR 41 N -5.12 0.15 0.10 0.00 -4.23 -1.14 -5.07 115.64 100.33 2khp s THR 41 Ca -0.06 -1.24 -0.15 0.00 -1.18 0.00 0.00 61.69 59.06 2khp s THR 41 Cb 0.22 -1.32 -0.09 0.00 1.34 0.00 0.00 72.50 72.65 2khp s THR 41 CO 0.78 -0.68 1.42 1.55 -0.54 0.00 0.00 174.62 177.14 2khp h PRO 42 N 2.86 0.69 -0.35 3.99 0.13 -1.83 -2.43 132.00 135.07 2khp h PRO 42 Ca -0.34 -0.37 -0.07 0.00 -0.87 0.00 0.00 66.00 64.35 2khp h PRO 42 Cb 1.19 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.32 2khp h PRO 42 CO 0.57 0.98 -0.07 0.93 -0.23 0.00 0.00 178.00 180.18 2khp h GLU 43 N 0.43 0.66 -0.39 0.86 5.08 -1.97 0.21 114.58 119.46 2khp h GLU 43 Ca 0.04 -0.24 -0.03 0.00 -1.00 0.00 0.00 59.36 58.13 2khp h GLU 43 Cb 0.85 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 30.04 2khp h GLU 43 CO 0.07 0.81 0.13 -0.07 -1.00 0.00 0.00 179.01 178.96 2khp h LEU 44 N 0.45 0.51 0.00 1.33 3.38 -1.80 -0.25 115.31 118.94 2khp h LEU 44 Ca 0.09 -0.06 -0.11 0.00 0.09 0.00 0.00 57.88 57.89 2khp h LEU 44 Cb 0.56 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.16 2khp h LEU 44 CO 0.03 0.49 -0.81 -0.09 0.09 0.00 0.00 178.44 178.15 2khp h ARG 45 N 0.56 0.00 -0.01 1.13 2.43 -1.17 -3.20 114.38 114.12 2khp h ARG 45 Ca 0.13 0.00 -0.05 0.00 -0.81 0.00 0.00 59.98 59.26 2khp h ARG 45 Cb 0.16 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.71 2khp h ARG 45 CO -0.01 0.33 -0.17 0.00 -1.51 0.00 0.00 179.97 178.61 2khp h ALA 46 N 1.57 0.03 -0.84 2.80 0.00 0.10 -1.20 119.26 121.72 2khp h ALA 46 Ca -0.06 -0.43 -0.01 0.00 0.00 0.00 0.00 54.91 54.42 2khp h ALA 46 Cb 1.38 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 19.13 2khp h ALA 46 CO 0.05 0.02 0.49 1.05 0.00 0.00 0.00 179.25 180.86 2khp h GLU 47 N -0.53 1.14 0.15 0.00 4.11 -1.20 0.24 114.58 118.48 2khp h GLU 47 Ca -0.02 -0.11 -0.01 0.00 0.07 0.00 0.00 59.36 59.30 2khp h GLU 47 Cb 0.90 -0.24 0.00 0.00 0.50 0.00 0.00 28.75 29.92 2khp h GLU 47 CO 0.03 0.81 -0.07 0.52 0.07 0.00 0.00 179.01 180.37 2khp h MET 48 N 1.16 -0.19 0.00 1.06 2.86 -1.62 -3.15 114.93 115.04 2khp h MET 48 Ca 0.30 0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.95 2khp h MET 48 Cb -0.03 0.04 0.00 0.00 0.06 0.00 0.00 31.60 31.68 2khp h MET 48 CO -0.05 0.26 0.00 -0.56 1.06 0.00 0.00 176.91 177.61 2khp h GLN 49 N -0.80 0.00 0.00 1.72 -0.00 -1.12 -1.28 115.11 113.63 2khp h GLN 49 Ca -0.02 0.00 -0.05 0.00 -0.00 0.00 0.00 58.65 58.58 2khp h GLN 49 Cb 0.54 0.00 -0.01 0.00 -0.00 0.00 0.00 27.48 28.01 2khp h GLN 49 CO 0.03 0.00 -0.25 1.49 -0.00 0.00 0.00 178.83 180.11 2khp h GLU 50 N 0.00 0.00 0.09 0.06 4.81 -0.48 0.26 114.58 119.33 2khp h GLU 50 Ca 0.00 0.00 -0.28 0.00 -0.13 0.00 0.00 59.36 58.95 2khp h GLU 50 Cb 0.17 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.54 2khp h GLU 50 CO 0.00 0.25 -1.40 0.00 -0.73 0.00 0.00 179.01 177.12 2khp h ARG 51 N 0.00 0.19 0.15 1.92 3.08 -1.24 -3.35 114.38 115.12 2khp h ARG 51 Ca -0.00 -0.33 -0.32 0.00 0.07 0.00 0.00 59.98 59.39 2khp h ARG 51 Cb 0.75 0.12 -0.00 0.00 0.08 0.00 0.00 29.97 30.92 2khp h ARG 51 CO 0.03 1.07 -1.62 0.66 -1.07 0.00 0.00 179.97 179.04 2khp h SER 52 N 0.05 0.48 -0.84 7.04 4.64 -1.48 -3.49 113.55 119.95 2khp h SER 52 Ca -0.19 -0.69 0.00 0.00 -0.47 0.00 0.00 61.79 60.45 2khp h SER 52 Cb 1.97 -0.16 0.00 0.00 -0.31 0.00 0.00 62.40 63.90 2khp h SER 52 CO 0.16 1.57 0.00 0.61 -0.87 0.00 0.00 176.83 178.30 2khp n GLY 53 N 1.74 0.97 3.62 -0.77 0.00 0.91 -5.07 105.19 106.59 2khp n GLY 53 Ca -0.19 -0.57 -0.11 0.00 0.00 0.00 0.00 46.02 45.14 2khp n GLY 53 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2khp s ARG 54 N -4.20 1.92 0.00 1.61 0.52 -1.20 -5.08 118.95 112.52 2khp s ARG 54 Ca 0.00 -1.52 0.00 0.00 -0.52 0.00 0.00 55.73 53.69 2khp s ARG 54 Cb 0.00 0.51 0.00 0.00 0.52 0.00 0.00 34.95 35.98 2khp s ARG 54 CO 0.00 -0.84 0.82 0.27 0.02 0.00 0.00 175.30 175.58 2khp n ASN 55 N -1.14 0.00 -3.64 0.23 6.94 -1.26 -4.79 115.26 111.60 2khp n ASN 55 Ca -0.03 0.82 -0.07 0.00 -0.02 0.00 0.00 54.58 55.29 2khp n ASN 55 Cb 0.61 -0.32 -0.07 0.00 -2.36 0.00 0.00 39.78 37.64 2khp n ASN 55 CO 0.00 0.00 0.00 -0.89 -1.03 0.00 0.00 177.26 175.34 2khp s THR 56 N -2.29 0.00 0.13 5.53 2.01 -1.26 -4.82 115.64 114.93 2khp s THR 56 Ca 0.00 0.00 -0.08 0.00 0.31 0.00 0.00 61.69 61.92 2khp s THR 56 Cb 0.00 -1.00 -0.01 0.00 0.01 0.00 0.00 72.50 71.50 2khp s THR 56 CO 0.00 0.00 0.21 0.72 -0.69 0.00 0.00 174.62 174.86 2khp s PHE 57 N 1.17 0.36 0.15 4.92 -0.71 -1.26 -5.11 117.98 117.50 2khp s PHE 57 Ca -0.06 -0.76 -0.31 0.00 -1.04 0.00 0.00 56.93 54.76 2khp s PHE 57 Cb -0.05 -0.11 -0.08 0.00 -1.21 0.00 0.00 43.02 41.57 2khp s PHE 57 CO -0.13 -0.62 1.34 -1.25 -1.34 0.00 0.00 175.22 173.21 2khp s PRO 58 N -3.93 4.36 -0.18 1.99 0.04 -1.26 -4.88 135.00 131.14 2khp s PRO 58 Ca 0.13 2.04 -0.07 0.00 0.04 0.00 0.00 61.00 63.15 2khp s PRO 58 Cb 0.04 -3.23 -0.04 0.00 0.04 0.00 0.00 34.50 31.32 2khp s PRO 58 CO -0.04 -0.33 0.04 -0.65 0.04 0.00 0.00 177.00 176.05 2khp s GLN 59 N 0.49 3.91 -0.32 4.56 -1.52 -0.58 -3.26 119.66 122.95 2khp s GLN 59 Ca 0.60 -0.38 0.03 0.00 -1.95 0.00 0.00 55.36 53.66 2khp s GLN 59 Cb -0.36 -3.15 0.09 0.00 -0.22 0.00 0.00 33.01 29.38 2khp s GLN 59 CO 0.34 0.27 0.04 0.42 -0.25 0.00 0.00 175.29 176.11 2khp s ILE 60 N 0.35 1.98 -0.32 1.08 1.09 0.30 -1.15 121.20 124.53 2khp s ILE 60 Ca 0.01 -2.06 -0.12 0.00 -1.10 0.00 0.00 60.65 57.38 2khp s ILE 60 Cb -0.13 -2.42 -0.03 0.00 -1.06 0.00 0.00 42.46 38.82 2khp s ILE 60 CO 0.01 -0.54 0.23 -0.36 -0.10 0.00 0.00 174.94 174.17 2khp s PHE 61 N 1.07 3.23 -0.21 3.97 0.08 -0.08 -0.06 117.98 125.98 2khp s PHE 61 Ca 0.08 -0.09 -0.02 0.00 0.12 0.00 0.00 56.93 57.02 2khp s PHE 61 Cb -0.19 -2.45 0.01 0.00 -0.57 0.00 0.00 43.02 39.82 2khp s PHE 61 CO -0.11 -0.29 -0.10 0.42 -0.10 0.00 0.00 175.22 175.04 2khp s ILE 62 N 1.74 2.84 0.00 0.64 1.01 -0.11 -1.49 121.20 125.83 2khp s ILE 62 Ca 0.06 -0.73 0.00 0.00 0.00 0.00 0.00 60.65 59.99 2khp s ILE 62 Cb -0.17 -2.29 0.00 0.00 0.01 0.00 0.00 42.46 40.01 2khp s ILE 62 CO 0.11 0.43 0.00 0.61 0.00 0.00 0.00 174.94 176.09 2khp n GLY 63 N 4.72 1.26 0.00 6.18 0.00 -1.21 -1.53 105.19 114.61 2khp n GLY 63 Ca -0.19 0.29 0.00 0.00 0.00 0.00 0.00 46.02 46.12 2khp n GLY 63 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2khp n SER 64 N 10.81 1.96 -4.34 1.61 7.64 -1.11 -4.84 113.62 125.34 2khp n SER 64 Ca 0.00 -1.98 -0.25 0.00 1.01 0.00 0.00 58.87 57.65 2khp n SER 64 Cb 0.00 0.00 -0.12 0.00 -1.01 0.00 0.00 64.21 63.08 2khp n SER 64 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 2khp s VAL 65 N -0.98 1.96 -0.50 0.44 1.01 -0.58 -5.11 120.40 116.64 2khp s VAL 65 Ca 0.00 -1.73 -0.15 0.00 0.00 0.00 0.00 61.98 60.10 2khp s VAL 65 Cb 0.00 -1.80 0.10 0.00 0.00 0.00 0.00 36.38 34.68 2khp s VAL 65 CO 0.00 -0.07 0.43 -2.28 0.00 0.00 0.00 175.10 173.18 2khp s HIS 66 N -1.35 3.27 0.00 5.22 2.46 -1.26 -0.93 115.29 122.69 2khp s HIS 66 Ca 0.12 -1.19 0.00 0.00 0.47 0.00 0.00 55.06 54.46 2khp s HIS 66 Cb -0.09 -3.44 0.00 0.00 -0.13 0.00 0.00 32.58 28.92 2khp s HIS 66 CO 0.06 -0.91 0.75 0.28 -2.47 0.00 0.00 174.74 172.45 2khp n VAL 67 N 5.18 0.00 0.00 0.89 0.31 0.92 -4.97 118.33 120.65 2khp n VAL 67 Ca -0.13 1.25 0.00 0.00 -0.01 0.00 0.00 64.34 65.45 2khp n VAL 67 Cb 0.42 -2.11 0.00 0.00 -0.91 0.00 0.00 33.84 31.24 2khp n VAL 67 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 2khp n GLY 68 N -0.82 -0.75 0.00 2.92 0.00 -1.18 -4.96 105.19 100.39 2khp n GLY 68 Ca 0.00 0.30 0.00 0.00 0.00 0.00 0.00 46.02 46.32 2khp n GLY 68 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2khp n GLY 69 N 0.00 5.37 0.25 -0.02 0.00 -1.20 -0.54 105.19 109.04 2khp n GLY 69 Ca 0.00 -0.90 -0.15 0.00 0.00 0.00 0.00 46.02 44.97 2khp n GLY 69 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2khp h ASP 71 N -0.72 0.02 0.27 0.00 3.58 -1.97 0.16 116.42 117.77 2khp h ASP 71 Ca -0.06 0.08 -0.01 0.00 0.42 0.00 0.00 57.03 57.46 2khp h ASP 71 Cb 0.51 0.11 0.00 0.00 1.72 0.00 0.00 39.33 41.67 2khp h ASP 71 CO 0.09 0.04 -0.13 0.44 -2.88 0.00 0.00 179.24 176.80 2khp h ASP 72 N 0.24 -0.31 -0.72 2.28 5.19 -1.92 0.14 116.42 121.31 2khp h ASP 72 Ca 0.24 -0.04 0.08 0.00 -0.62 0.00 0.00 57.03 56.69 2khp h ASP 72 Cb 0.32 0.08 -0.07 0.00 0.18 0.00 0.00 39.33 39.84 2khp h ASP 72 CO -0.31 -0.16 0.39 0.25 -3.12 0.00 0.00 179.24 176.28 2khp h LEU 73 N -0.44 0.55 -1.02 1.55 6.46 -0.51 0.15 115.31 122.05 2khp h LEU 73 Ca -0.04 0.05 -0.10 0.00 -0.12 0.00 0.00 57.88 57.67 2khp h LEU 73 Cb 0.33 -0.06 -0.01 0.00 -0.73 0.00 0.00 40.66 40.19 2khp h LEU 73 CO 0.06 0.33 -0.44 1.88 -0.62 0.00 0.00 178.44 179.65 2khp h TYR 74 N 0.68 0.13 -0.01 1.25 -1.99 -0.51 -1.14 116.97 115.38 2khp h TYR 74 Ca 0.34 -0.04 -0.16 0.00 2.00 0.00 0.00 58.73 60.87 2khp h TYR 74 Cb 0.30 -0.03 -0.02 0.00 2.00 0.00 0.00 36.73 38.98 2khp h TYR 74 CO -0.09 0.53 -0.76 0.00 -0.00 0.00 0.00 178.16 177.85 2khp h ALA 75 N 1.46 0.73 0.00 3.88 0.00 0.76 -2.98 119.26 123.10 2khp h ALA 75 Ca 0.01 -0.67 -0.00 0.00 0.00 0.00 0.00 54.91 54.24 2khp h ALA 75 Cb 0.82 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.50 2khp h ALA 75 CO 0.06 0.90 -0.00 -0.07 0.00 0.00 0.00 179.25 180.14 2khp h LEU 76 N 0.04 -0.00 -2.02 0.00 -0.00 -0.54 -3.28 115.31 109.51 2khp h LEU 76 Ca -0.02 -0.92 0.13 0.00 -0.00 0.00 0.00 57.88 57.08 2khp h LEU 76 Cb 1.33 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 41.97 2khp h LEU 76 CO 0.10 0.92 0.36 1.05 -0.00 0.00 0.00 178.44 180.87 2khp h GLU 77 N -0.93 0.00 0.00 1.13 -0.00 -1.30 0.23 114.58 113.71 2khp h GLU 77 Ca -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 59.36 59.35 2khp h GLU 77 Cb 0.92 0.00 -0.00 0.00 -0.00 0.00 0.00 28.75 29.67 2khp h GLU 77 CO 0.00 0.00 -0.07 0.22 -0.00 0.00 0.00 179.01 179.16 2khp h ASP 78 N 0.00 0.00 0.02 3.06 1.82 -1.58 -2.16 116.42 117.58 2khp h ASP 78 Ca 0.22 0.00 -0.03 0.00 -0.39 0.00 0.00 57.03 56.83 2khp h ASP 78 Cb 0.93 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.93 2khp h ASP 78 CO -0.00 0.07 -2.00 -0.62 -1.61 0.00 0.00 179.24 175.07 2khp n GLU 79 N -3.87 0.66 -1.89 0.28 1.02 0.70 -5.00 120.64 112.55 2khp n GLU 79 Ca -0.02 -0.18 0.00 0.00 -0.02 0.00 0.00 57.16 56.94 2khp n GLU 79 Cb 0.16 -1.53 0.00 0.00 -0.02 0.00 0.00 31.44 30.06 2khp n GLU 79 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2khp n GLY 80 N 1.29 0.40 0.06 0.62 0.00 -0.62 -4.95 105.19 102.00 2khp n GLY 80 Ca -0.06 -0.89 0.03 0.00 0.00 0.00 0.00 46.02 45.11 2khp n GLY 80 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2khp n LYS 81 N -1.15 0.65 -0.29 1.61 4.76 -1.22 -4.31 118.16 118.21 2khp n LYS 81 Ca 0.00 -0.01 0.07 0.00 -2.87 0.00 0.00 58.31 55.50 2khp n LYS 81 Cb 0.45 -1.62 0.22 0.00 -1.84 0.00 0.00 35.03 32.24 2khp n LYS 81 CO 0.00 0.00 0.00 1.25 -1.37 0.00 0.00 177.40 177.28 2khp h LEU 82 N 0.00 0.48 -0.95 -0.35 5.85 -1.93 0.55 115.31 118.96 2khp h LEU 82 Ca -0.18 0.10 0.17 0.00 0.84 0.00 0.00 57.88 58.81 2khp h LEU 82 Cb 1.45 0.03 -0.10 0.00 0.37 0.00 0.00 40.66 42.41 2khp h LEU 82 CO 0.02 0.19 0.55 -0.78 -0.34 0.00 0.00 178.44 178.08 2khp h ASP 83 N 0.58 0.71 1.34 1.25 3.58 -1.95 0.12 116.42 122.05 2khp h ASP 83 Ca 0.46 0.09 -0.13 0.00 0.42 0.00 0.00 57.03 57.86 2khp h ASP 83 Cb 0.66 -0.04 -0.02 0.00 1.72 0.00 0.00 39.33 41.66 2khp h ASP 83 CO -0.37 0.28 -0.67 -1.28 -2.88 0.00 0.00 179.24 174.32 2khp h SER 84 N 0.74 0.00 -0.37 2.28 0.87 -1.23 -2.72 113.55 113.13 2khp h SER 84 Ca 0.53 0.00 -0.12 0.00 -1.23 0.00 0.00 61.79 60.97 2khp h SER 84 Cb 0.76 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.71 2khp h SER 84 CO -0.36 0.62 -0.21 -0.07 -0.53 0.00 0.00 176.83 176.28 2khp h LEU 85 N 0.00 0.88 0.00 2.23 3.38 0.97 0.64 115.31 123.41 2khp h LEU 85 Ca -0.02 -0.32 -0.11 0.00 0.09 0.00 0.00 57.88 57.53 2khp h LEU 85 Cb 1.49 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 41.98 2khp h LEU 85 CO 0.08 1.06 -0.72 0.17 0.09 0.00 0.00 178.44 179.12 2khp h LEU 86 N 0.75 0.00 0.04 1.67 8.10 -1.17 0.24 115.31 124.94 2khp h LEU 86 Ca 0.10 0.00 -0.08 0.00 0.11 0.00 0.00 57.88 58.01 2khp h LEU 86 Cb 0.75 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 40.97 2khp h LEU 86 CO 0.06 0.47 -0.34 0.50 -4.11 0.00 0.00 178.44 175.01 2khp h LYS 87 N 0.00 0.17 0.12 0.17 1.63 -1.31 -3.20 116.57 114.15 2khp h LYS 87 Ca -0.04 -0.23 -0.35 0.00 -0.85 0.00 0.00 60.65 59.17 2khp h LYS 87 Cb 1.39 0.08 -0.02 0.00 -0.60 0.00 0.00 32.23 33.08 2khp h LYS 87 CO 0.05 1.03 -1.91 1.79 -3.45 0.00 0.00 179.45 176.96 2khp h THR 88 N -0.58 0.72 0.00 1.00 1.35 -1.00 -3.32 112.91 111.08 2khp h THR 88 Ca -0.05 -2.42 0.00 0.00 -0.55 0.00 0.00 66.41 63.38 2khp h THR 88 Cb 1.18 2.55 0.00 0.00 -1.73 0.00 0.00 68.15 70.15 2khp h THR 88 CO 0.07 0.86 0.00 0.61 -0.25 0.00 0.00 175.52 176.80 2khp n GLY 89 N 1.92 0.79 3.60 5.82 0.00 0.85 -4.88 105.19 113.28 2khp n GLY 89 Ca -0.29 -0.50 -0.07 0.00 0.00 0.00 0.00 46.02 45.16 2khp n GLY 89 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2khp s LYS 90 N -1.16 0.41 0.25 1.61 0.00 -1.21 -2.77 119.74 116.87 2khp s LYS 90 Ca 0.00 0.08 -0.31 0.00 0.00 0.00 0.00 55.97 55.74 2khp s LYS 90 Cb 0.00 0.19 -0.12 0.00 0.00 0.00 0.00 37.83 37.90 2khp s LYS 90 CO 0.00 -0.13 1.62 1.28 0.00 0.00 0.00 175.35 178.12 2khp n LEU 91 N 0.59 3.99 0.00 2.77 4.77 -1.26 -4.70 117.00 123.16 2khp n LEU 91 Ca -0.06 1.11 0.00 0.00 -0.03 0.00 0.00 56.01 57.03 2khp n LEU 91 Cb 0.58 -1.55 0.00 0.00 -2.33 0.00 0.00 43.42 40.12 2khp n LEU 91 CO 0.13 0.05 0.20 -0.38 -1.33 0.00 0.00 177.39 176.06