#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2khr s SER 2 N 0.00 2.58 -0.21 1.61 0.01 -1.26 -5.12 113.70 111.32 2khr s SER 2 Ca 0.00 -0.46 -0.08 0.00 1.31 0.00 0.00 55.95 56.72 2khr s SER 2 Cb 0.00 -1.18 -0.04 0.00 0.21 0.00 0.00 66.02 65.01 2khr s SER 2 CO 0.00 0.08 0.08 -1.00 0.41 0.00 0.00 173.24 172.81 2khr s HIS 3 N 0.65 3.20 -0.63 2.43 0.09 -1.26 -5.06 115.29 114.71 2khr s HIS 3 Ca -0.13 -0.05 -0.19 0.00 -0.00 0.00 0.00 55.06 54.68 2khr s HIS 3 Cb -0.16 -2.16 0.10 0.00 -0.00 0.00 0.00 32.58 30.36 2khr s HIS 3 CO 0.04 -0.02 0.78 1.41 -0.00 0.00 0.00 174.74 176.94 2khr s MET 4 N 0.88 3.10 -0.29 1.40 0.00 -1.26 -4.97 119.30 118.15 2khr s MET 4 Ca 0.04 -1.28 -0.00 0.00 0.00 0.00 0.00 55.69 54.45 2khr s MET 4 Cb -0.14 -4.29 0.09 0.00 0.00 0.00 0.00 34.83 30.49 2khr s MET 4 CO 0.03 -1.60 0.07 0.45 0.00 0.00 0.00 175.02 173.96 2khr s SER 5 N 3.61 3.99 0.29 1.11 0.15 -1.26 -5.12 113.70 116.46 2khr s SER 5 Ca 0.15 -1.57 0.03 0.00 0.70 0.00 0.00 55.95 55.26 2khr s SER 5 Cb -0.22 -0.97 -0.06 0.00 -1.71 0.00 0.00 66.02 63.07 2khr s SER 5 CO 0.06 -0.38 0.05 0.28 1.20 0.00 0.00 173.24 174.45 2khr s THR 6 N 1.53 1.01 0.10 6.45 -1.32 -1.26 -5.12 115.64 117.02 2khr s THR 6 Ca 0.07 -2.01 -0.30 0.00 -1.21 0.00 0.00 61.69 58.24 2khr s THR 6 Cb -0.18 -2.65 -0.06 0.00 -1.51 0.00 0.00 72.50 68.10 2khr s THR 6 CO -0.19 -0.08 1.18 0.20 -2.21 0.00 0.00 174.62 173.51 2khr s ASN 7 N -3.40 7.12 0.00 8.08 -0.87 -1.26 -4.90 114.94 119.71 2khr s ASN 7 Ca 0.35 2.05 0.00 0.00 -1.57 0.00 0.00 52.86 53.69 2khr s ASN 7 Cb 0.08 -2.59 0.00 0.00 -0.02 0.00 0.00 41.25 38.72 2khr s ASN 7 CO 0.13 -0.40 0.88 -0.81 -2.57 0.00 0.00 177.10 174.33 2khr n PRO 8 N 3.43 0.75 -3.49 -0.60 -0.04 -1.26 -4.69 135.00 129.10 2khr n PRO 8 Ca 0.07 0.00 -0.42 0.00 -0.04 0.00 0.00 63.50 63.11 2khr n PRO 8 Cb 0.46 -1.13 -0.08 0.00 -0.04 0.00 0.00 33.50 32.72 2khr n PRO 8 CO 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 175.50 175.40 2khr s PHE 9 N 0.30 3.33 0.49 0.54 0.08 -1.26 -5.07 117.98 116.39 2khr s PHE 9 Ca 0.00 -1.50 -0.18 0.00 0.12 0.00 0.00 56.93 55.37 2khr s PHE 9 Cb 0.00 -3.35 -0.09 0.00 -0.57 0.00 0.00 43.02 39.01 2khr s PHE 9 CO 0.00 -0.93 0.98 0.34 -0.10 0.00 0.00 175.22 175.51 2khr s ASP 10 N 2.70 6.68 0.20 1.36 2.15 -1.26 -4.97 116.67 123.52 2khr s ASP 10 Ca 0.04 1.65 -0.32 0.00 0.43 0.00 0.00 52.55 54.35 2khr s ASP 10 Cb -0.26 -2.52 -0.11 0.00 -0.30 0.00 0.00 42.92 39.72 2khr s ASP 10 CO 0.02 -0.54 1.67 -0.62 -0.17 0.00 0.00 175.17 175.52 2khr s ASP 11 N -2.66 6.44 0.44 -0.34 2.15 -1.26 -4.98 116.67 116.46 2khr s ASP 11 Ca 0.61 2.80 -0.01 0.00 0.43 0.00 0.00 52.55 56.38 2khr s ASP 11 Cb -0.10 -2.60 -0.01 0.00 -0.30 0.00 0.00 42.92 39.91 2khr s ASP 11 CO 0.24 -0.93 0.67 1.51 -0.17 0.00 0.00 175.17 176.50 2khr s ASP 12 N 1.12 5.95 -0.04 -0.34 1.47 -1.26 -5.02 116.67 118.54 2khr s ASP 12 Ca 0.73 0.41 0.06 0.00 1.18 0.00 0.00 52.55 54.93 2khr s ASP 12 Cb -0.48 -1.71 0.09 0.00 -0.34 0.00 0.00 42.92 40.48 2khr s ASP 12 CO 0.33 -0.64 0.98 -3.20 0.68 0.00 0.00 175.17 173.32 2khr n ASN 13 N -2.08 0.93 0.00 2.11 5.15 -1.26 -5.09 115.26 115.02 2khr n ASN 13 Ca 0.00 -2.21 0.00 0.00 -0.60 0.00 0.00 54.58 51.77 2khr n ASN 13 Cb 0.57 -0.23 0.00 0.00 -0.53 0.00 0.00 39.78 39.59 2khr n ASN 13 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 2khr n GLY 14 N -0.50 2.73 3.89 8.20 0.00 -1.26 -5.04 105.19 113.21 2khr n GLY 14 Ca 0.05 -0.60 -0.29 0.00 0.00 0.00 0.00 46.02 45.18 2khr n GLY 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2khr s ALA 15 N -1.00 2.58 -0.07 4.61 0.00 -1.26 -4.89 121.76 121.73 2khr s ALA 15 Ca 0.00 -0.62 -0.19 0.00 0.00 0.00 0.00 51.96 51.15 2khr s ALA 15 Cb 0.00 -2.97 0.04 0.00 0.00 0.00 0.00 23.12 20.19 2khr s ALA 15 CO 0.00 -1.72 0.43 -0.59 0.00 0.00 0.00 175.76 173.89 2khr s PHE 16 N -3.54 -0.38 0.19 0.00 -0.12 -1.26 0.35 117.98 113.22 2khr s PHE 16 Ca 0.62 0.73 0.11 0.00 -0.05 0.00 0.00 56.93 58.33 2khr s PHE 16 Cb -0.11 0.19 -0.04 0.00 -0.63 0.00 0.00 43.02 42.42 2khr s PHE 16 CO 0.50 -0.40 -0.20 -0.06 -0.05 0.00 0.00 175.22 175.01 2khr s PHE 17 N -0.85 2.39 -0.65 3.49 0.40 0.14 -3.49 117.98 119.42 2khr s PHE 17 Ca -0.09 -0.32 -0.26 0.00 -0.60 0.00 0.00 56.93 55.65 2khr s PHE 17 Cb -0.04 -1.18 0.04 0.00 0.51 0.00 0.00 43.02 42.35 2khr s PHE 17 CO 0.04 0.50 1.15 0.08 0.70 0.00 0.00 175.22 177.70 2khr s VAL 18 N -1.67 4.00 -0.11 -0.44 1.01 0.20 -0.59 120.40 122.80 2khr s VAL 18 Ca 0.22 0.44 0.03 0.00 0.00 0.00 0.00 61.98 62.67 2khr s VAL 18 Cb -0.08 -4.77 0.01 0.00 0.00 0.00 0.00 36.38 31.54 2khr s VAL 18 CO 0.11 -1.52 -0.22 -0.22 0.00 0.00 0.00 175.10 173.25 2khr s LEU 19 N 4.97 2.04 -0.09 3.92 2.96 -0.16 -0.61 118.68 131.71 2khr s LEU 19 Ca 0.35 -0.55 0.04 0.00 -0.22 0.00 0.00 54.13 53.75 2khr s LEU 19 Cb -0.10 -1.36 0.00 0.00 0.50 0.00 0.00 46.19 45.24 2khr s LEU 19 CO 0.18 0.11 -0.21 -0.69 -1.32 0.00 0.00 176.35 174.43 2khr s VAL 20 N 0.58 1.82 0.46 1.68 1.01 -0.33 -2.93 120.40 122.69 2khr s VAL 20 Ca -0.14 -0.88 0.01 0.00 0.00 0.00 0.00 61.98 60.97 2khr s VAL 20 Cb -0.17 -1.58 0.00 0.00 0.00 0.00 0.00 36.38 34.63 2khr s VAL 20 CO 0.04 0.51 0.68 0.21 0.00 0.00 0.00 175.10 176.53 2khr s ASN 21 N 0.39 5.75 0.11 3.32 2.47 -1.26 0.17 114.94 125.89 2khr s ASN 21 Ca -0.17 0.21 -0.17 0.00 0.42 0.00 0.00 52.86 53.15 2khr s ASN 21 Cb -0.17 -1.40 -0.04 0.00 -1.45 0.00 0.00 41.25 38.19 2khr s ASN 21 CO 0.07 -0.76 1.63 -0.78 -3.72 0.00 0.00 177.10 173.54 2khr h ASP 22 N 0.37 0.48 -0.26 -4.21 3.58 -1.99 -1.83 116.42 112.57 2khr h ASP 22 Ca -0.45 -0.21 0.00 0.00 0.42 0.00 0.00 57.03 56.79 2khr h ASP 22 Cb 1.26 -0.13 0.00 0.00 1.72 0.00 0.00 39.33 42.18 2khr h ASP 22 CO 0.56 0.56 0.00 -1.84 -2.88 0.00 0.00 179.24 175.64 2khr n GLU 23 N -4.66 1.71 -4.40 0.28 0.00 -1.26 -4.86 120.64 107.45 2khr n GLU 23 Ca -0.02 -0.97 -0.24 0.00 0.00 0.00 0.00 57.16 55.94 2khr n GLU 23 Cb 0.17 -1.28 -0.09 0.00 0.00 0.00 0.00 31.44 30.24 2khr n GLU 23 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.13 177.47 2khr s ASP 24 N -0.90 3.97 -0.13 -1.84 2.15 -0.69 -5.06 116.67 114.16 2khr s ASP 24 Ca 0.18 -0.87 0.05 0.00 0.43 0.00 0.00 52.55 52.34 2khr s ASP 24 Cb 0.10 -0.52 -0.12 0.00 -0.30 0.00 0.00 42.92 42.08 2khr s ASP 24 CO 0.11 0.03 -0.06 0.00 -0.17 0.00 0.00 175.17 175.08 2khr n GLN 25 N -0.70 1.11 -3.61 4.34 6.02 -1.26 -4.45 117.38 118.82 2khr n GLN 25 Ca -0.06 0.05 -0.03 0.00 -0.01 0.00 0.00 57.00 56.95 2khr n GLN 25 Cb 0.59 -1.29 -0.06 0.00 1.02 0.00 0.00 30.24 30.50 2khr n GLN 25 CO 0.00 0.00 0.00 -3.38 -1.01 0.00 0.00 177.06 172.67 2khr s HIS 26 N -2.29 -0.80 -0.09 1.08 -3.43 -1.26 -4.78 115.29 103.72 2khr s HIS 26 Ca -0.14 1.55 -0.15 0.00 -0.80 0.00 0.00 55.06 55.52 2khr s HIS 26 Cb 0.04 0.48 0.03 0.00 -1.43 0.00 0.00 32.58 31.71 2khr s HIS 26 CO 0.39 -0.40 0.37 -1.12 -2.00 0.00 0.00 174.74 171.99 2khr s SER 27 N 1.70 -0.33 -0.31 7.38 0.01 -1.15 -5.04 113.70 115.96 2khr s SER 27 Ca -0.08 0.51 -0.08 0.00 1.31 0.00 0.00 55.95 57.60 2khr s SER 27 Cb -0.05 0.59 0.01 0.00 0.21 0.00 0.00 66.02 66.78 2khr s SER 27 CO -0.17 -0.28 0.12 -0.76 0.41 0.00 0.00 173.24 172.56 2khr s LEU 28 N -0.46 4.05 -0.23 2.44 2.01 -1.26 -0.99 118.68 124.23 2khr s LEU 28 Ca -0.06 -0.71 -0.06 0.00 0.01 0.00 0.00 54.13 53.32 2khr s LEU 28 Cb -0.04 -1.93 -0.02 0.00 0.01 0.00 0.00 46.19 44.21 2khr s LEU 28 CO 0.02 -0.22 0.02 0.86 1.01 0.00 0.00 176.35 178.05 2khr s TRP 29 N 1.53 3.04 0.24 0.29 -0.11 0.24 -4.91 118.94 119.27 2khr s TRP 29 Ca 0.03 -0.60 -0.30 0.00 1.22 0.00 0.00 56.10 56.45 2khr s TRP 29 Cb -0.17 -2.17 -0.10 0.00 -1.50 0.00 0.00 33.47 29.53 2khr s TRP 29 CO 0.04 -0.40 1.38 -2.14 -4.62 0.00 0.00 176.95 171.21 2khr s PRO 30 N 1.47 4.32 0.00 5.86 0.02 -1.26 0.29 135.00 145.70 2khr s PRO 30 Ca 0.05 2.21 0.22 0.00 0.02 0.00 0.00 61.00 63.51 2khr s PRO 30 Cb -0.15 -3.13 0.97 0.00 0.02 0.00 0.00 34.50 32.21 2khr s PRO 30 CO 0.01 -0.34 1.72 0.28 -0.33 0.00 0.00 177.00 178.34 2khr n VAL 31 N 2.29 0.44 0.36 3.83 0.31 0.16 -1.65 118.33 124.07 2khr n VAL 31 Ca 0.06 0.11 0.14 0.00 -0.01 0.00 0.00 64.34 64.64 2khr n VAL 31 Cb 0.41 -0.73 0.52 0.00 -0.91 0.00 0.00 33.84 33.14 2khr n VAL 31 CO 0.00 0.00 0.00 0.15 -1.32 0.00 0.00 176.83 175.66 2khr h PHE 32 N 0.00 0.00 -3.28 3.52 3.57 -1.91 -3.43 116.94 115.41 2khr h PHE 32 Ca 0.00 0.00 -0.66 0.00 3.53 0.00 0.00 57.97 60.84 2khr h PHE 32 Cb 0.37 0.00 -0.12 0.00 2.79 0.00 0.00 35.95 38.99 2khr h PHE 32 CO 0.00 0.00 -0.62 0.00 -2.23 0.00 0.00 178.31 175.46 2khr s ALA 33 N -3.42 3.38 0.03 2.41 0.00 -0.66 -5.06 121.76 118.44 2khr s ALA 33 Ca 0.04 -0.93 -0.30 0.00 0.00 0.00 0.00 51.96 50.76 2khr s ALA 33 Cb 0.09 -1.41 -0.08 0.00 0.00 0.00 0.00 23.12 21.73 2khr s ALA 33 CO 0.51 0.66 1.66 0.34 0.00 0.00 0.00 175.76 178.94 2khr s ASP 34 N -1.65 6.62 -0.27 0.00 2.15 -1.26 -4.87 116.67 117.39 2khr s ASP 34 Ca 0.21 2.42 -0.29 0.00 0.43 0.00 0.00 52.55 55.32 2khr s ASP 34 Cb -0.12 -2.55 -0.00 0.00 -0.30 0.00 0.00 42.92 39.95 2khr s ASP 34 CO 0.12 -0.90 1.31 -0.63 -0.17 0.00 0.00 175.17 174.90 2khr s ILE 35 N 3.11 4.14 0.93 4.11 1.01 -1.26 -5.02 121.20 128.22 2khr s ILE 35 Ca 0.74 1.31 -0.15 0.00 0.00 0.00 0.00 60.65 62.55 2khr s ILE 35 Cb -0.38 -4.10 0.17 0.00 0.01 0.00 0.00 42.46 38.16 2khr s ILE 35 CO 0.32 -0.40 1.26 -2.16 0.00 0.00 0.00 174.94 173.96 2khr s PRO 36 N 4.08 0.89 0.31 2.79 0.04 -1.26 -5.08 135.00 136.77 2khr s PRO 36 Ca 0.57 -0.21 -0.00 0.00 0.04 0.00 0.00 61.00 61.39 2khr s PRO 36 Cb -0.18 -1.86 -0.04 0.00 0.04 0.00 0.00 34.50 32.47 2khr s PRO 36 CO 0.22 -2.27 0.52 0.00 0.04 0.00 0.00 177.00 175.50 2khr s ALA 37 N -3.72 3.71 0.00 8.56 0.00 -1.26 -4.31 121.76 124.75 2khr s ALA 37 Ca 0.70 -0.85 0.00 0.00 0.00 0.00 0.00 51.96 51.81 2khr s ALA 37 Cb -0.07 -2.11 0.00 0.00 0.00 0.00 0.00 23.12 20.94 2khr s ALA 37 CO 0.52 0.10 0.00 0.41 0.00 0.00 0.00 175.76 176.79 2khr n GLY 38 N -1.45 3.31 3.84 0.00 0.00 -1.26 -5.05 105.19 104.57 2khr n GLY 38 Ca -0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.64 2khr n GLY 38 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2khr s TRP 39 N -2.98 3.49 -0.23 1.61 0.52 -1.26 -4.42 118.94 115.67 2khr s TRP 39 Ca 0.00 1.25 -0.05 0.00 0.02 0.00 0.00 56.10 57.32 2khr s TRP 39 Cb 0.00 -2.54 -0.01 0.00 -1.15 0.00 0.00 33.47 29.77 2khr s TRP 39 CO 0.00 0.21 -0.01 0.50 0.02 0.00 0.00 176.95 177.68 2khr s ARG 40 N -2.54 3.40 -0.14 4.98 3.00 0.13 -4.93 118.95 122.85 2khr s ARG 40 Ca 0.49 -0.62 -0.29 0.00 -1.00 0.00 0.00 55.73 54.30 2khr s ARG 40 Cb -0.13 -3.11 -0.02 0.00 0.00 0.00 0.00 34.95 31.69 2khr s ARG 40 CO 0.19 -0.22 1.28 0.08 0.00 0.00 0.00 175.30 176.63 2khr s VAL 41 N 1.51 4.22 -0.22 7.11 1.01 -1.26 -1.18 120.40 131.59 2khr s VAL 41 Ca 0.05 1.49 0.12 0.00 0.00 0.00 0.00 61.98 63.65 2khr s VAL 41 Cb -0.15 -3.96 -0.22 0.00 0.00 0.00 0.00 36.38 32.05 2khr s VAL 41 CO -0.01 -0.11 -0.02 0.52 0.00 0.00 0.00 175.10 175.47 2khr n VAL 42 N 5.27 1.43 -3.73 2.92 0.31 0.22 -4.99 118.33 119.76 2khr n VAL 42 Ca 0.14 -0.76 -0.13 0.00 -0.01 0.00 0.00 64.34 63.58 2khr n VAL 42 Cb 0.45 -0.81 -0.09 0.00 -0.91 0.00 0.00 33.84 32.47 2khr n VAL 42 CO 0.00 0.00 0.00 -2.28 -1.32 0.00 0.00 176.83 173.23 2khr s HIS 43 N -2.50 -0.38 0.00 3.52 2.46 -1.12 -5.00 115.29 112.27 2khr s HIS 43 Ca -0.19 0.86 0.00 0.00 0.47 0.00 0.00 55.06 56.20 2khr s HIS 43 Cb 0.07 0.15 0.00 0.00 -0.13 0.00 0.00 32.58 32.67 2khr s HIS 43 CO 0.75 -0.29 0.00 0.41 -2.47 0.00 0.00 174.74 173.14 2khr n GLY 44 N 2.28 -0.32 3.52 1.59 0.00 -1.26 -0.63 105.19 110.37 2khr n GLY 44 Ca -0.16 -1.66 -0.42 0.00 0.00 0.00 0.00 46.02 43.79 2khr n GLY 44 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2khr s GLU 45 N 0.31 3.24 0.17 1.61 -1.05 -1.23 -4.14 118.70 117.61 2khr s GLU 45 Ca 0.00 -0.56 0.00 0.00 -0.15 0.00 0.00 54.97 54.27 2khr s GLU 45 Cb 0.00 -4.38 -0.04 0.00 -0.44 0.00 0.00 34.13 29.27 2khr s GLU 45 CO 0.00 -2.06 0.04 0.00 0.95 0.00 0.00 175.26 174.19 2khr s ALA 46 N 5.12 1.20 -0.06 -0.84 0.00 -1.26 -4.97 121.76 120.94 2khr s ALA 46 Ca 0.33 -1.59 -0.29 0.00 0.00 0.00 0.00 51.96 50.42 2khr s ALA 46 Cb -0.09 0.80 -0.14 0.00 0.00 0.00 0.00 23.12 23.69 2khr s ALA 46 CO 0.10 -0.42 0.81 0.43 0.00 0.00 0.00 175.76 176.67 2khr n SER 47 N -0.22 0.14 -0.24 0.00 7.64 -1.26 -4.62 113.62 115.07 2khr n SER 47 Ca -0.05 0.81 -0.06 0.00 1.01 0.00 0.00 58.87 60.58 2khr n SER 47 Cb 0.64 -0.63 0.04 0.00 -1.01 0.00 0.00 64.21 63.25 2khr n SER 47 CO 0.00 0.00 0.00 -0.09 -3.01 0.00 0.00 175.04 171.94 2khr h ARG 48 N 2.32 0.95 -0.86 1.43 2.43 -1.98 0.59 114.38 119.26 2khr h ARG 48 Ca -0.34 -0.13 0.06 0.00 -0.81 0.00 0.00 59.98 58.76 2khr h ARG 48 Cb 0.98 -0.18 -0.06 0.00 -0.42 0.00 0.00 29.97 30.29 2khr h ARG 48 CO 0.49 0.74 0.53 0.00 -1.51 0.00 0.00 179.97 180.22 2khr h ALA 49 N 1.16 1.17 -0.52 2.80 0.00 -1.99 0.27 119.26 122.15 2khr h ALA 49 Ca 0.23 -0.01 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 2khr h ALA 49 Cb 0.08 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 2khr h ALA 49 CO -0.03 0.29 -0.00 0.00 0.00 0.00 0.00 179.25 179.51 2khr h ALA 50 N 1.40 1.01 0.00 0.00 0.00 -1.56 0.39 119.26 120.50 2khr h ALA 50 Ca 0.37 -0.28 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 2khr h ALA 50 Cb 0.15 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.74 2khr h ALA 50 CO -0.17 0.61 -0.00 0.00 0.00 0.00 0.00 179.25 179.69 2khr h LEU 52 N -0.21 -0.50 -0.66 0.00 4.07 -0.31 -1.04 115.31 116.66 2khr h LEU 52 Ca -0.00 0.09 0.08 0.00 0.08 0.00 0.00 57.88 58.13 2khr h LEU 52 Cb 0.21 0.23 -0.06 0.00 1.08 0.00 0.00 40.66 42.12 2khr h LEU 52 CO 0.00 -0.21 0.34 0.44 -1.08 0.00 0.00 178.44 177.93 2khr h ASP 53 N -0.20 0.46 0.08 -0.43 3.32 -0.86 -0.30 116.42 118.49 2khr h ASP 53 Ca 0.09 0.05 0.01 0.00 0.02 0.00 0.00 57.03 57.20 2khr h ASP 53 Cb 0.34 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 39.84 2khr h ASP 53 CO -0.24 0.29 -0.10 0.22 -1.72 0.00 0.00 179.24 177.68 2khr h TYR 54 N 0.60 -0.27 -0.41 4.55 3.20 -0.56 0.28 116.97 124.36 2khr h TYR 54 Ca 0.31 0.00 -0.15 0.00 3.14 0.00 0.00 58.73 62.04 2khr h TYR 54 Cb 0.28 0.11 -0.01 0.00 1.54 0.00 0.00 36.73 38.64 2khr h TYR 54 CO -0.10 -0.16 -0.32 -0.39 -1.64 0.00 0.00 178.16 175.54 2khr h VAL 55 N -0.22 1.27 -0.03 1.81 -1.51 -0.82 -1.33 116.25 115.43 2khr h VAL 55 Ca 0.01 -1.49 -0.14 0.00 -1.23 0.00 0.00 66.70 63.85 2khr h VAL 55 Cb 0.22 1.29 -0.02 0.00 -2.13 0.00 0.00 31.29 30.66 2khr h VAL 55 CO -0.05 0.50 -0.65 -0.33 -1.23 0.00 0.00 177.57 175.82 2khr h GLU 56 N 0.78 0.11 -0.10 5.19 4.39 -0.98 -0.85 114.58 123.12 2khr h GLU 56 Ca 0.08 -0.09 -0.15 0.00 0.34 0.00 0.00 59.36 59.54 2khr h GLU 56 Cb 0.91 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.56 2khr h GLU 56 CO 0.08 0.72 -0.59 0.87 -1.16 0.00 0.00 179.01 178.93 2khr h LYS 57 N 0.08 0.35 -0.82 2.33 1.57 -0.82 -2.33 116.57 116.92 2khr h LYS 57 Ca -0.01 -0.23 0.01 0.00 -1.87 0.00 0.00 60.65 58.54 2khr h LYS 57 Cb 1.16 0.03 -0.04 0.00 0.08 0.00 0.00 32.23 33.46 2khr h LYS 57 CO 0.09 0.84 0.53 -0.91 -0.57 0.00 0.00 179.45 179.43 2khr h ASN 58 N 0.26 0.95 -5.32 0.86 -0.26 -0.86 -3.48 115.58 107.74 2khr h ASN 58 Ca -0.00 -0.03 -0.01 0.00 -0.56 0.00 0.00 56.30 55.70 2khr h ASN 58 Cb 1.11 -0.24 0.00 0.00 -1.06 0.00 0.00 38.32 38.13 2khr h ASN 58 CO 0.10 0.70 -0.47 1.87 -1.06 0.00 0.00 177.43 178.57 2khr n TRP 59 N -4.40 -3.44 0.67 1.19 -0.00 -0.36 -4.96 117.44 106.14 2khr n TRP 59 Ca 0.09 1.38 0.07 0.00 -0.00 0.00 0.00 57.50 59.05 2khr n TRP 59 Cb 0.03 -4.05 0.01 0.00 -0.00 0.00 0.00 31.31 27.30 2khr n TRP 59 CO 0.00 0.00 0.00 0.25 -0.00 0.00 0.00 177.69 177.94 2khr n THR 60 N -0.43 0.00 -2.40 5.87 -2.24 -1.26 -5.02 114.28 108.80 2khr n THR 60 Ca 0.11 -0.36 -0.25 0.00 -2.27 0.00 0.00 64.05 61.27 2khr n THR 60 Cb 0.47 1.20 0.04 0.00 -2.10 0.00 0.00 70.33 69.94 2khr n THR 60 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2khr s ASP 61 N -1.74 5.31 0.23 3.42 -1.08 -1.26 -4.88 116.67 116.66 2khr s ASP 61 Ca 0.13 0.51 -0.00 0.00 -0.52 0.00 0.00 52.55 52.67 2khr s ASP 61 Cb 0.12 -1.39 0.23 0.00 -1.46 0.00 0.00 42.92 40.42 2khr s ASP 61 CO 0.36 -1.23 1.59 -0.07 0.52 0.00 0.00 175.17 176.34 2khr h LEU 62 N -0.25 0.54 -6.95 -1.34 3.38 -2.02 -3.44 115.31 105.23 2khr h LEU 62 Ca -0.45 -0.25 0.08 0.00 0.09 0.00 0.00 57.88 57.35 2khr h LEU 62 Cb 1.28 -0.15 -0.21 0.00 0.09 0.00 0.00 40.66 41.67 2khr h LEU 62 CO 0.59 0.91 -0.04 -0.60 0.09 0.00 0.00 178.44 179.39 2khr s ARG 63 N -4.16 0.57 0.02 1.13 6.06 -1.26 -5.15 118.95 116.17 2khr s ARG 63 Ca -0.07 1.30 -0.30 0.00 -2.50 0.00 0.00 55.73 54.16 2khr s ARG 63 Cb 0.12 0.63 -0.04 0.00 0.06 0.00 0.00 34.95 35.72 2khr s ARG 63 CO 0.82 -0.17 1.13 -1.25 -2.50 0.00 0.00 175.30 173.33 2khr s PRO 64 N 2.50 4.46 -0.25 5.12 0.04 -1.26 -4.93 135.00 140.67 2khr s PRO 64 Ca -0.07 1.64 0.01 0.00 0.04 0.00 0.00 61.00 62.63 2khr s PRO 64 Cb -0.09 -3.42 -0.16 0.00 0.04 0.00 0.00 34.50 30.87 2khr s PRO 64 CO -0.19 -0.23 -0.23 1.17 0.04 0.00 0.00 177.00 177.56 2khr n LYS 65 N 4.15 0.63 -2.24 4.56 3.00 -1.26 -4.79 118.16 122.21 2khr n LYS 65 Ca 0.08 0.15 -0.32 0.00 -0.00 0.00 0.00 58.31 58.22 2khr n LYS 65 Cb 0.48 -1.50 -0.04 0.00 0.00 0.00 0.00 35.03 33.96 2khr n LYS 65 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 2khr s SER 66 N -6.49 5.64 -0.69 3.14 0.01 -1.26 -4.90 113.70 109.15 2khr s SER 66 Ca -0.34 -1.12 -0.16 0.00 1.31 0.00 0.00 55.95 55.63 2khr s SER 66 Cb 0.09 -2.57 0.16 0.00 0.21 0.00 0.00 66.02 63.91 2khr s SER 66 CO 0.58 -2.31 0.70 -0.22 0.41 0.00 0.00 173.24 172.39 2khr s LEU 67 N 8.30 6.11 -0.27 2.44 0.20 -1.26 -5.02 118.68 129.18 2khr s LEU 67 Ca 0.62 -2.05 -0.03 0.00 0.69 0.00 0.00 54.13 53.35 2khr s LEU 67 Cb -0.03 -2.25 0.03 0.00 -0.43 0.00 0.00 46.19 43.51 2khr s LEU 67 CO -0.02 -0.83 -0.01 -0.60 -0.29 0.00 0.00 176.35 174.60 2khr s ARG 68 N 1.43 2.80 0.28 1.98 6.06 -1.26 -5.09 118.95 125.15 2khr s ARG 68 Ca 0.13 -1.02 0.02 0.00 -2.50 0.00 0.00 55.73 52.36 2khr s ARG 68 Cb -0.19 -3.12 -0.05 0.00 0.06 0.00 0.00 34.95 31.65 2khr s ARG 68 CO -0.02 -0.46 0.11 0.16 -2.50 0.00 0.00 175.30 172.59 2khr s ASP 69 N 1.35 1.44 -0.15 -2.12 -4.77 -1.26 -5.17 116.67 105.99 2khr s ASP 69 Ca -0.01 -1.43 -0.21 0.00 -3.30 0.00 0.00 52.55 47.61 2khr s ASP 69 Cb -0.17 0.20 0.05 0.00 -1.09 0.00 0.00 42.92 41.91 2khr s ASP 69 CO -0.02 -0.76 0.54 0.00 0.70 0.00 0.00 175.17 175.63 2khr s ALA 70 N -3.66 -1.35 -0.58 2.11 0.00 -1.26 -5.11 121.76 111.91 2khr s ALA 70 Ca 0.37 1.33 -0.27 0.00 0.00 0.00 0.00 51.96 53.39 2khr s ALA 70 Cb 0.07 -0.60 0.03 0.00 0.00 0.00 0.00 23.12 22.62 2khr s ALA 70 CO 0.15 -0.28 1.13 1.41 0.00 0.00 0.00 175.76 178.16 2khr s MET 71 N -0.20 3.46 -0.37 0.00 1.75 -1.26 -4.98 119.30 117.70 2khr s MET 71 Ca -0.04 0.10 -0.04 0.00 -1.25 0.00 0.00 55.69 54.46 2khr s MET 71 Cb -0.03 -4.03 0.08 0.00 2.84 0.00 0.00 34.83 33.69 2khr s MET 71 CO 0.03 -1.64 0.14 0.08 -0.65 0.00 0.00 175.02 172.98 2khr s VAL 72 N 4.70 3.44 -0.10 10.11 1.01 -1.26 -5.05 120.40 133.25 2khr s VAL 72 Ca 0.39 -1.62 -0.03 0.00 0.00 0.00 0.00 61.98 60.72 2khr s VAL 72 Cb -0.09 -3.15 0.05 0.00 0.00 0.00 0.00 36.38 33.19 2khr s VAL 72 CO 0.24 -0.42 0.13 -0.70 0.00 0.00 0.00 175.10 174.34 2khr s GLU 73 N 1.26 0.03 0.00 2.72 2.12 -1.26 -5.35 118.70 118.21 2khr s GLU 73 Ca 0.02 0.38 0.00 0.00 0.36 0.00 0.00 54.97 55.73 2khr s GLU 73 Cb -0.21 -0.67 0.00 0.00 0.26 0.00 0.00 34.13 33.50 2khr s GLU 73 CO -0.01 -0.41 0.24 -3.47 -0.54 0.00 0.00 175.26 171.07