#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kla n ILE 1 N 0.00 0.12 -3.80 3.17 2.08 -1.26 -5.01 119.36 114.66 3kla n ILE 1 Ca 0.00 -0.03 -0.20 0.00 0.56 0.00 0.00 62.75 63.08 3kla n ILE 1 Cb 0.00 -1.16 -0.17 0.00 -0.75 0.00 0.00 39.64 37.55 3kla n ILE 1 CO 0.00 0.00 0.00 -1.10 0.56 0.00 0.00 176.55 176.01 3kla s GLN 2 N 0.55 0.33 -0.05 0.38 -0.21 -1.26 -4.38 119.66 115.01 3kla s GLN 2 Ca 0.80 0.17 0.05 0.00 0.02 0.00 0.00 55.36 56.40 3kla s GLN 2 Cb -0.81 -0.69 -0.01 0.00 1.00 0.00 0.00 33.01 32.50 3kla s GLN 2 CO 0.44 -0.25 -0.22 1.03 -2.12 0.00 0.00 175.29 174.16 3kla s ARG 3 N 1.70 2.30 0.17 2.91 0.52 0.50 -4.92 118.95 122.13 3kla s ARG 3 Ca -0.00 -0.80 -0.28 0.00 -0.52 0.00 0.00 55.73 54.14 3kla s ARG 3 Cb -0.13 -1.95 -0.08 0.00 0.52 0.00 0.00 34.95 33.32 3kla s ARG 3 CO -0.03 0.32 0.86 0.99 0.02 0.00 0.00 175.30 177.46 3kla s THR 4 N -0.07 4.34 0.27 0.02 2.01 -1.26 -1.69 115.64 119.25 3kla s THR 4 Ca -0.04 1.89 -0.30 0.00 0.31 0.00 0.00 61.69 63.55 3kla s THR 4 Cb -0.13 -4.23 -0.10 0.00 0.01 0.00 0.00 72.50 68.04 3kla s THR 4 CO 0.03 0.46 1.44 -2.16 -0.69 0.00 0.00 174.62 173.70 3kla s PRO 5 N -0.83 4.26 0.43 4.92 0.04 -1.26 -4.32 135.00 138.24 3kla s PRO 5 Ca 0.40 2.32 -0.21 0.00 0.04 0.00 0.00 61.00 63.55 3kla s PRO 5 Cb -0.24 -3.09 -0.11 0.00 0.04 0.00 0.00 34.50 31.10 3kla s PRO 5 CO 0.28 -0.41 0.96 0.15 0.04 0.00 0.00 177.00 178.02 3kla s LYS 6 N -0.60 4.21 -0.04 4.56 1.02 0.80 -4.89 119.74 124.79 3kla s LYS 6 Ca 0.58 1.16 0.00 0.00 0.02 0.00 0.00 55.97 57.73 3kla s LYS 6 Cb -0.42 -2.21 0.03 0.00 -0.52 0.00 0.00 37.83 34.71 3kla s LYS 6 CO 0.45 -0.05 -0.01 0.42 -0.92 0.00 0.00 175.35 175.24 3kla s ILE 7 N -2.13 0.34 -0.05 2.17 1.01 -1.26 -1.71 121.20 119.58 3kla s ILE 7 Ca 0.62 0.02 0.03 0.00 0.00 0.00 0.00 60.65 61.32 3kla s ILE 7 Cb -0.10 -0.43 0.01 0.00 0.01 0.00 0.00 42.46 41.94 3kla s ILE 7 CO 0.14 0.20 -0.12 -1.10 0.00 0.00 0.00 174.94 174.06 3kla s GLN 8 N 1.19 1.47 -0.09 2.79 -0.21 -0.19 -4.98 119.66 119.64 3kla s GLN 8 Ca -0.07 -0.43 0.04 0.00 0.02 0.00 0.00 55.36 54.92 3kla s GLN 8 Cb -0.14 -1.28 -0.00 0.00 1.00 0.00 0.00 33.01 32.59 3kla s GLN 8 CO -0.02 0.12 -0.23 0.54 -2.12 0.00 0.00 175.29 173.58 3kla s VAL 9 N 0.34 2.21 -0.04 1.09 0.11 -1.26 -0.23 120.40 122.61 3kla s VAL 9 Ca -0.08 -0.98 -0.30 0.00 -2.93 0.00 0.00 61.98 57.69 3kla s VAL 9 Cb -0.12 -1.84 0.11 0.00 -1.53 0.00 0.00 36.38 32.99 3kla s VAL 9 CO 0.02 0.56 1.01 -0.72 -3.33 0.00 0.00 175.10 172.64 3kla s TYR 10 N 0.20 -0.25 0.18 1.54 1.13 -0.38 -4.62 117.35 115.15 3kla s TYR 10 Ca -0.14 0.12 -0.02 0.00 -1.41 0.00 0.00 57.07 55.62 3kla s TYR 10 Cb -0.17 0.54 -0.05 0.00 -1.10 0.00 0.00 41.96 41.19 3kla s TYR 10 CO 0.07 -0.47 0.39 -1.54 -2.51 0.00 0.00 175.55 171.50 3kla s SER 11 N -2.48 6.42 0.11 -0.18 1.04 -1.26 0.12 113.70 117.47 3kla s SER 11 Ca 0.07 0.48 -0.21 0.00 0.48 0.00 0.00 55.95 56.78 3kla s SER 11 Cb -0.01 -2.04 -0.10 0.00 0.10 0.00 0.00 66.02 63.97 3kla s SER 11 CO -0.06 -0.01 1.74 -0.09 0.98 0.00 0.00 173.24 175.80 3kla h ARG 12 N 2.30 0.18 -6.27 4.02 2.43 -1.42 -3.44 114.38 112.17 3kla h ARG 12 Ca -0.47 -0.01 -0.58 0.00 -0.81 0.00 0.00 59.98 58.11 3kla h ARG 12 Cb 1.18 -0.04 -0.10 0.00 -0.42 0.00 0.00 29.97 30.60 3kla h ARG 12 CO 0.70 0.14 -0.63 -1.01 -1.51 0.00 0.00 179.97 177.65 3kla s HIS 13 N -6.09 2.84 0.22 2.20 3.76 -1.26 -5.04 115.29 111.92 3kla s HIS 13 Ca -0.13 -0.16 -0.32 0.00 -0.15 0.00 0.00 55.06 54.30 3kla s HIS 13 Cb 0.07 -1.33 -0.14 0.00 1.11 0.00 0.00 32.58 32.30 3kla s HIS 13 CO 0.68 0.55 1.39 -2.30 -0.85 0.00 0.00 174.74 174.21 3kla n PRO 14 N -0.50 1.90 -2.17 8.40 -0.02 -1.26 -4.84 135.00 136.52 3kla n PRO 14 Ca -0.08 0.68 -0.42 0.00 -2.02 0.00 0.00 63.50 61.65 3kla n PRO 14 Cb 0.57 -2.33 -0.03 0.00 -0.02 0.00 0.00 33.50 31.69 3kla n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kla s ALA 15 N 0.06 3.61 -0.12 3.55 0.00 -1.26 -5.01 121.76 122.59 3kla s ALA 15 Ca 0.71 0.91 0.01 0.00 0.00 0.00 0.00 51.96 53.58 3kla s ALA 15 Cb -0.69 -3.63 0.02 0.00 0.00 0.00 0.00 23.12 18.82 3kla s ALA 15 CO 0.48 -1.01 -0.13 -1.21 0.00 0.00 0.00 175.76 173.89 3kla s GLU 16 N 2.69 2.00 0.14 0.00 2.02 -1.26 -5.09 118.70 119.20 3kla s GLU 16 Ca 0.66 -0.46 -0.35 0.00 0.02 0.00 0.00 54.97 54.84 3kla s GLU 16 Cb -0.32 -1.81 -0.15 0.00 0.10 0.00 0.00 34.13 31.94 3kla s GLU 16 CO 0.27 -0.15 1.43 0.09 0.02 0.00 0.00 175.26 176.91 3kla n ASN 17 N 4.51 2.33 0.00 -0.19 3.02 -1.26 -1.29 115.26 122.38 3kla n ASN 17 Ca -0.17 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.49 3kla n ASN 17 Cb 0.51 -1.32 0.00 0.00 -0.61 0.00 0.00 39.78 38.36 3kla n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kla n GLY 18 N 2.80 1.29 3.46 7.41 0.00 0.06 -5.00 105.19 115.22 3kla n GLY 18 Ca 0.17 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.85 3kla n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kla s LYS 19 N -0.24 3.48 0.55 1.61 1.02 -0.41 -4.98 119.74 120.77 3kla s LYS 19 Ca 0.00 -0.58 -0.21 0.00 0.02 0.00 0.00 55.97 55.20 3kla s LYS 19 Cb 0.00 -2.78 -0.05 0.00 -0.52 0.00 0.00 37.83 34.48 3kla s LYS 19 CO 0.00 0.28 1.29 -1.13 -0.92 0.00 0.00 175.35 174.86 3kla n SER 20 N 3.39 2.33 -1.80 2.83 3.41 -1.26 -4.19 113.62 118.34 3kla n SER 20 Ca -0.18 0.95 -0.04 0.00 -0.26 0.00 0.00 58.87 59.34 3kla n SER 20 Cb 0.53 -1.54 0.01 0.00 -0.26 0.00 0.00 64.21 62.95 3kla n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 3kla n ASN 21 N -0.93 -1.00 -4.08 4.04 2.85 0.52 -4.98 115.26 111.68 3kla n ASN 21 Ca 0.11 -1.72 -0.25 0.00 -0.11 0.00 0.00 54.58 52.61 3kla n ASN 21 Cb 0.45 1.68 -0.16 0.00 1.24 0.00 0.00 39.78 42.98 3kla n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3kla s PHE 22 N -5.84 1.57 -0.17 1.20 0.40 -1.26 -1.53 117.98 112.34 3kla s PHE 22 Ca 0.07 -0.52 -0.17 0.00 -0.60 0.00 0.00 56.93 55.72 3kla s PHE 22 Cb -0.02 -1.10 -0.04 0.00 0.51 0.00 0.00 43.02 42.37 3kla s PHE 22 CO 0.06 -0.23 0.43 -1.17 0.70 0.00 0.00 175.22 175.01 3kla s LEU 23 N 0.36 4.20 0.01 -0.37 2.96 0.52 -0.94 118.68 125.41 3kla s LEU 23 Ca -0.10 0.62 0.07 0.00 -0.22 0.00 0.00 54.13 54.50 3kla s LEU 23 Cb -0.14 -2.58 -0.03 0.00 0.50 0.00 0.00 46.19 43.95 3kla s LEU 23 CO 0.03 -0.05 -0.19 0.20 -1.32 0.00 0.00 176.35 175.02 3kla s ASN 24 N 0.88 3.67 -0.22 3.68 0.01 0.12 -1.27 114.94 121.81 3kla s ASN 24 Ca 0.21 -0.39 -0.00 0.00 -0.71 0.00 0.00 52.86 51.98 3kla s ASN 24 Cb -0.15 -0.59 0.06 0.00 0.41 0.00 0.00 41.25 40.97 3kla s ASN 24 CO 0.08 0.29 -0.04 0.00 -1.51 0.00 0.00 177.10 175.92 3kla s TYR 26 N 1.51 3.24 -0.10 0.00 5.04 0.68 -0.81 117.35 126.92 3kla s TYR 26 Ca -0.04 0.20 0.02 0.00 -2.44 0.00 0.00 57.07 54.81 3kla s TYR 26 Cb -0.18 -2.39 -0.02 0.00 0.35 0.00 0.00 41.96 39.72 3kla s TYR 26 CO -0.07 -0.13 -0.15 0.14 -1.34 0.00 0.00 175.55 174.01 3kla s VAL 27 N 1.68 2.93 0.18 3.14 -7.23 -0.24 -1.02 120.40 119.83 3kla s VAL 27 Ca 0.09 -0.73 -0.11 0.00 -1.81 0.00 0.00 61.98 59.41 3kla s VAL 27 Cb -0.16 -2.19 0.00 0.00 0.56 0.00 0.00 36.38 34.60 3kla s VAL 27 CO 0.10 0.55 0.35 -0.94 -0.31 0.00 0.00 175.10 174.85 3kla s SER 28 N -0.06 -0.04 -0.42 4.85 1.04 -0.69 -0.86 113.70 117.52 3kla s SER 28 Ca -0.03 -0.78 0.00 0.00 0.48 0.00 0.00 55.95 55.62 3kla s SER 28 Cb -0.14 0.48 0.00 0.00 0.10 0.00 0.00 66.02 66.46 3kla s SER 28 CO 0.04 -0.95 0.00 0.61 0.98 0.00 0.00 173.24 173.92 3kla n GLY 29 N -0.25 0.68 3.81 7.32 0.00 -0.07 -0.14 105.19 116.53 3kla n GLY 29 Ca -0.08 -0.57 -0.27 0.00 0.00 0.00 0.00 46.02 45.10 3kla n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3kla s PHE 30 N -2.07 3.19 -0.26 1.61 -0.71 -1.18 -4.21 117.98 114.36 3kla s PHE 30 Ca 0.00 0.02 -0.21 0.00 -1.04 0.00 0.00 56.93 55.70 3kla s PHE 30 Cb 0.00 -1.56 0.07 0.00 -1.21 0.00 0.00 43.02 40.32 3kla s PHE 30 CO 0.00 0.52 0.68 -1.58 -1.34 0.00 0.00 175.22 173.50 3kla s HIS 31 N -1.65 -0.82 0.84 3.49 2.46 -0.68 -0.87 115.29 118.05 3kla s HIS 31 Ca 0.31 1.88 -0.14 0.00 0.47 0.00 0.00 55.06 57.58 3kla s HIS 31 Cb -0.11 0.35 0.20 0.00 -0.13 0.00 0.00 32.58 32.89 3kla s HIS 31 CO 0.23 -0.40 0.93 -0.35 -2.47 0.00 0.00 174.74 172.68 3kla n PRO 32 N 3.14 -1.77 0.12 2.88 -0.04 -1.26 -0.37 135.00 137.70 3kla n PRO 32 Ca -0.16 -1.46 0.13 0.00 -0.04 0.00 0.00 63.50 61.98 3kla n PRO 32 Cb 0.56 -1.14 0.39 0.00 -0.04 0.00 0.00 33.50 33.27 3kla n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kla h SER 33 N -1.80 0.00 -2.71 3.54 4.64 -2.00 -3.45 113.55 111.78 3kla h SER 33 Ca -0.32 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.46 3kla h SER 33 Cb 0.93 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.03 3kla h SER 33 CO 0.22 0.00 0.99 -1.81 -0.87 0.00 0.00 176.83 175.36 3kla s ASP 34 N -4.71 6.66 -0.12 4.97 -0.00 -1.26 -4.97 116.67 117.23 3kla s ASP 34 Ca 0.10 2.38 -0.26 0.00 -0.00 0.00 0.00 52.55 54.76 3kla s ASP 34 Cb 0.11 -2.56 0.06 0.00 -0.00 0.00 0.00 42.92 40.54 3kla s ASP 34 CO 0.60 -0.87 0.64 -0.51 -0.00 0.00 0.00 175.17 175.03 3kla s ILE 35 N 2.87 0.01 -0.13 0.77 2.07 -1.26 -4.61 121.20 120.91 3kla s ILE 35 Ca 0.72 -0.04 0.02 0.00 -1.41 0.00 0.00 60.65 59.93 3kla s ILE 35 Cb -0.37 -0.93 -0.00 0.00 0.13 0.00 0.00 42.46 41.28 3kla s ILE 35 CO 0.31 -0.02 -0.19 -0.70 -1.91 0.00 0.00 174.94 172.43 3kla s GLU 36 N -0.62 3.16 -0.08 3.50 2.12 -0.24 -4.99 118.70 121.54 3kla s GLU 36 Ca -0.07 -0.79 0.00 0.00 0.36 0.00 0.00 54.97 54.46 3kla s GLU 36 Cb -0.02 -2.50 0.02 0.00 0.26 0.00 0.00 34.13 31.89 3kla s GLU 36 CO 0.06 0.08 -0.06 0.08 -0.54 0.00 0.00 175.26 174.88 3kla s VAL 37 N 0.62 0.79 0.08 3.70 1.01 -1.26 -0.55 120.40 124.79 3kla s VAL 37 Ca -0.10 -0.19 0.09 0.00 0.00 0.00 0.00 61.98 61.78 3kla s VAL 37 Cb -0.16 -0.83 -0.03 0.00 0.00 0.00 0.00 36.38 35.36 3kla s VAL 37 CO 0.03 0.31 -0.22 -1.81 0.00 0.00 0.00 175.10 173.41 3kla s ASP 38 N 1.46 3.58 -0.13 3.32 1.01 0.24 -4.97 116.67 121.18 3kla s ASP 38 Ca -0.01 -0.55 -0.09 0.00 0.71 0.00 0.00 52.55 52.60 3kla s ASP 38 Cb -0.13 -0.45 -0.05 0.00 1.01 0.00 0.00 42.92 43.30 3kla s ASP 38 CO -0.04 0.23 0.19 -0.76 0.21 0.00 0.00 175.17 174.99 3kla s LEU 39 N -1.67 4.34 -0.05 1.23 1.43 -1.26 -0.36 118.68 122.33 3kla s LEU 39 Ca 0.15 0.47 0.04 0.00 -1.03 0.00 0.00 54.13 53.76 3kla s LEU 39 Cb -0.10 -2.17 -0.02 0.00 0.03 0.00 0.00 46.19 43.92 3kla s LEU 39 CO 0.06 0.30 -0.18 -0.76 0.23 0.00 0.00 176.35 176.00 3kla s LEU 40 N -0.50 2.53 -0.22 1.79 1.43 0.30 -0.58 118.68 123.43 3kla s LEU 40 Ca 0.14 -0.30 0.00 0.00 -1.03 0.00 0.00 54.13 52.95 3kla s LEU 40 Cb -0.12 -1.50 0.02 0.00 0.03 0.00 0.00 46.19 44.62 3kla s LEU 40 CO 0.04 0.31 -0.13 -0.75 0.23 0.00 0.00 176.35 176.05 3kla s LYS 41 N -0.54 2.88 -1.60 1.70 2.20 0.14 -1.78 119.74 122.74 3kla s LYS 41 Ca 0.07 -0.93 -0.14 0.00 -0.36 0.00 0.00 55.97 54.61 3kla s LYS 41 Cb -0.11 -2.78 0.11 0.00 -1.51 0.00 0.00 37.83 33.53 3kla s LYS 41 CO 0.01 -0.32 0.83 0.09 -0.36 0.00 0.00 175.35 175.61 3kla n ASN 42 N 4.62 -3.58 0.00 1.43 3.02 0.13 -1.29 115.26 119.59 3kla n ASN 42 Ca -0.18 -0.91 0.00 0.00 -0.03 0.00 0.00 54.58 53.46 3kla n ASN 42 Cb 0.48 -3.28 0.00 0.00 -0.61 0.00 0.00 39.78 36.37 3kla n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3kla n GLY 43 N -1.58 1.52 3.71 7.41 0.00 -1.26 -5.02 105.19 109.97 3kla n GLY 43 Ca 0.02 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.68 3kla n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kla s GLU 44 N -0.31 3.09 0.09 1.61 0.41 -0.41 -5.01 118.70 118.17 3kla s GLU 44 Ca 0.00 -0.36 -0.31 0.00 -0.41 0.00 0.00 54.97 53.89 3kla s GLU 44 Cb 0.00 -2.87 -0.09 0.00 -1.78 0.00 0.00 34.13 29.40 3kla s GLU 44 CO 0.00 0.70 1.59 0.50 -0.49 0.00 0.00 175.26 177.56 3kla s ARG 45 N -0.86 4.22 0.09 1.61 3.52 -1.26 -0.68 118.95 125.58 3kla s ARG 45 Ca 0.13 2.29 -0.30 0.00 -0.13 0.00 0.00 55.73 57.72 3kla s ARG 45 Cb -0.11 -3.45 -0.06 0.00 -1.56 0.00 0.00 34.95 29.77 3kla s ARG 45 CO 0.02 -0.67 1.09 0.42 -0.81 0.00 0.00 175.30 175.36 3kla s ILE 46 N 2.10 4.23 0.04 4.11 1.01 0.25 -4.90 121.20 128.04 3kla s ILE 46 Ca 0.71 1.72 -0.16 0.00 0.00 0.00 0.00 60.65 62.92 3kla s ILE 46 Cb -0.40 -4.10 -0.26 0.00 0.01 0.00 0.00 42.46 37.71 3kla s ILE 46 CO 0.31 0.20 1.11 -0.33 0.00 0.00 0.00 174.94 176.23 3kla h GLU 47 N 6.15 0.58 -4.45 2.79 4.39 -1.93 -3.40 114.58 118.72 3kla h GLU 47 Ca -0.42 -0.71 -0.73 0.00 0.34 0.00 0.00 59.36 57.84 3kla h GLU 47 Cb 1.21 0.22 -0.22 0.00 -0.10 0.00 0.00 28.75 29.87 3kla h GLU 47 CO 0.76 1.30 0.32 0.21 -1.16 0.00 0.00 179.01 180.44 3kla s LYS 48 N -3.09 3.43 -0.05 2.33 2.47 -1.26 -4.98 119.74 118.60 3kla s LYS 48 Ca -0.11 -1.91 0.02 0.00 -1.56 0.00 0.00 55.97 52.42 3kla s LYS 48 Cb 0.05 -4.53 0.01 0.00 -1.46 0.00 0.00 37.83 31.90 3kla s LYS 48 CO 0.90 -1.51 -0.11 0.08 0.16 0.00 0.00 175.35 174.87 3kla s VAL 49 N 1.68 0.98 0.37 4.02 1.01 -1.26 -4.71 120.40 122.49 3kla s VAL 49 Ca 0.20 -0.41 0.08 0.00 0.00 0.00 0.00 61.98 61.85 3kla s VAL 49 Cb -0.13 -0.90 -0.04 0.00 0.00 0.00 0.00 36.38 35.32 3kla s VAL 49 CO -0.05 0.31 0.23 -1.61 0.00 0.00 0.00 175.10 173.98 3kla s GLU 50 N 0.54 2.43 0.06 2.72 2.02 -0.71 -4.93 118.70 120.83 3kla s GLU 50 Ca -0.11 -1.57 -0.07 0.00 0.02 0.00 0.00 54.97 53.25 3kla s GLU 50 Cb -0.14 -2.23 -0.01 0.00 0.10 0.00 0.00 34.13 31.86 3kla s GLU 50 CO 0.02 -0.01 0.13 -3.38 0.02 0.00 0.00 175.26 172.05 3kla s HIS 51 N -2.45 0.21 0.86 1.61 -3.43 -1.26 -0.97 115.29 109.85 3kla s HIS 51 Ca 0.41 -0.59 -0.11 0.00 -0.80 0.00 0.00 55.06 53.97 3kla s HIS 51 Cb -0.02 -0.13 0.11 0.00 -1.43 0.00 0.00 32.58 31.11 3kla s HIS 51 CO 0.24 -0.46 1.09 -1.54 -2.00 0.00 0.00 174.74 172.08 3kla s SER 52 N -2.57 3.71 0.21 7.38 1.04 0.02 -4.99 113.70 118.50 3kla s SER 52 Ca 0.01 1.64 -0.30 0.00 0.48 0.00 0.00 55.95 57.78 3kla s SER 52 Cb 0.03 -2.31 -0.09 0.00 0.10 0.00 0.00 66.02 63.75 3kla s SER 52 CO -0.08 -2.51 1.25 -1.81 0.98 0.00 0.00 173.24 171.07 3kla s ASP 53 N -3.34 6.99 0.06 7.02 1.01 -1.26 -4.75 116.67 122.40 3kla s ASP 53 Ca 0.63 2.35 -0.34 0.00 0.71 0.00 0.00 52.55 55.90 3kla s ASP 53 Cb -0.18 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 41.01 3kla s ASP 53 CO 0.57 -0.44 1.71 -0.11 0.21 0.00 0.00 175.17 177.12 3kla n LEU 54 N 2.32 3.30 -4.32 1.23 7.94 -1.26 -4.95 117.00 121.26 3kla n LEU 54 Ca 0.04 1.03 -0.21 0.00 -1.11 0.00 0.00 56.01 55.77 3kla n LEU 54 Cb 0.44 -1.41 -0.08 0.00 0.53 0.00 0.00 43.42 42.89 3kla n LEU 54 CO 0.57 -0.17 -0.12 -0.55 -1.11 0.00 0.00 177.39 176.02 3kla s SER 55 N 2.26 1.92 0.13 1.96 0.15 -1.23 -5.05 113.70 113.84 3kla s SER 55 Ca 0.84 -1.77 -0.11 0.00 0.70 0.00 0.00 55.95 55.61 3kla s SER 55 Cb -0.67 0.57 0.01 0.00 -1.71 0.00 0.00 66.02 64.22 3kla s SER 55 CO 0.43 -1.06 0.30 0.72 1.20 0.00 0.00 173.24 174.83 3kla s PHE 56 N -3.38 0.11 0.69 3.44 -0.12 -1.26 -1.62 117.98 115.85 3kla s PHE 56 Ca 0.38 -0.49 -0.01 0.00 -0.05 0.00 0.00 56.93 56.76 3kla s PHE 56 Cb 0.02 0.06 0.11 0.00 -0.63 0.00 0.00 43.02 42.58 3kla s PHE 56 CO 0.26 -0.67 0.96 -1.12 -0.05 0.00 0.00 175.22 174.60 3kla s SER 57 N -2.88 4.52 0.47 1.98 0.01 -0.11 -4.94 113.70 112.75 3kla s SER 57 Ca 0.09 -0.26 0.22 0.00 1.31 0.00 0.00 55.95 57.31 3kla s SER 57 Cb 0.03 -0.22 1.22 0.00 0.21 0.00 0.00 66.02 67.26 3kla s SER 57 CO -0.07 -1.73 1.90 0.50 0.41 0.00 0.00 173.24 174.25 3kla h LYS 58 N -0.44 0.24 -0.36 12.44 3.64 -2.03 -0.41 116.57 129.67 3kla h LYS 58 Ca -0.38 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 3kla h LYS 58 Cb 1.27 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 33.04 3kla h LYS 58 CO 0.43 0.16 0.00 -0.40 -2.27 0.00 0.00 179.45 177.37 3kla n ASP 59 N -4.43 2.01 0.00 4.20 5.68 -1.26 -4.90 116.55 117.85 3kla n ASP 59 Ca 0.17 -1.96 0.00 0.00 -0.50 0.00 0.00 54.79 52.49 3kla n ASP 59 Cb 0.71 -0.24 0.00 0.00 -1.14 0.00 0.00 41.12 40.46 3kla n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3kla n TRP 60 N 0.59 0.00 -2.46 2.11 7.02 -0.16 -5.03 117.44 119.51 3kla n TRP 60 Ca 0.13 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.24 3kla n TRP 60 Cb 0.33 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 29.18 3kla n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3kla s SER 61 N -3.61 6.65 0.51 -0.99 1.04 -1.26 -4.65 113.70 111.39 3kla s SER 61 Ca 0.00 2.13 -0.13 0.00 0.48 0.00 0.00 55.95 58.42 3kla s SER 61 Cb 0.00 -2.59 -0.06 0.00 0.10 0.00 0.00 66.02 63.46 3kla s SER 61 CO 0.00 -0.57 0.93 -0.36 0.98 0.00 0.00 173.24 174.22 3kla s PHE 62 N -1.59 3.50 -0.00 5.02 0.08 -0.05 -0.94 117.98 124.00 3kla s PHE 62 Ca 0.58 1.29 -0.05 0.00 0.12 0.00 0.00 56.93 58.86 3kla s PHE 62 Cb -0.24 -2.66 -0.00 0.00 -0.57 0.00 0.00 43.02 39.54 3kla s PHE 62 CO 0.30 -0.38 0.10 1.52 -0.10 0.00 0.00 175.22 176.67 3kla s TYR 63 N -2.70 0.06 -0.03 0.36 1.13 -0.64 -0.89 117.35 114.64 3kla s TYR 63 Ca 0.55 -0.15 -0.05 0.00 -1.41 0.00 0.00 57.07 56.02 3kla s TYR 63 Cb -0.10 -0.06 0.01 0.00 -1.10 0.00 0.00 41.96 40.70 3kla s TYR 63 CO 0.37 -0.23 0.12 -0.51 -2.51 0.00 0.00 175.55 172.79 3kla s LEU 64 N -1.18 1.57 -0.23 -3.49 1.43 -0.04 -3.49 118.68 113.24 3kla s LEU 64 Ca -0.13 0.10 -0.05 0.00 -1.03 0.00 0.00 54.13 53.02 3kla s LEU 64 Cb -0.07 0.47 -0.02 0.00 0.03 0.00 0.00 46.19 46.60 3kla s LEU 64 CO 0.01 -0.14 0.00 -0.22 0.23 0.00 0.00 176.35 176.24 3kla s LEU 65 N -0.36 3.14 -0.11 1.79 2.96 -1.26 -1.08 118.68 123.75 3kla s LEU 65 Ca -0.04 -0.30 -0.06 0.00 -0.22 0.00 0.00 54.13 53.51 3kla s LEU 65 Cb -0.03 -1.82 -0.04 0.00 0.50 0.00 0.00 46.19 44.80 3kla s LEU 65 CO 0.00 -0.01 0.11 -0.31 -1.32 0.00 0.00 176.35 174.82 3kla s TYR 66 N 1.46 3.51 0.06 5.38 1.51 0.01 -0.80 117.35 128.49 3kla s TYR 66 Ca 0.05 0.46 -0.20 0.00 -1.01 0.00 0.00 57.07 56.37 3kla s TYR 66 Cb -0.15 -1.91 0.05 0.00 -0.11 0.00 0.00 41.96 39.84 3kla s TYR 66 CO 0.00 0.69 0.47 1.52 -1.11 0.00 0.00 175.55 177.12 3kla s TYR 67 N -1.00 -0.35 0.00 2.71 1.13 -0.14 -0.77 117.35 118.93 3kla s TYR 67 Ca 0.15 0.32 -0.18 0.00 -1.41 0.00 0.00 57.07 55.95 3kla s TYR 67 Cb -0.12 0.30 0.03 0.00 -1.10 0.00 0.00 41.96 41.07 3kla s TYR 67 CO 0.04 -0.63 0.38 -0.08 -2.51 0.00 0.00 175.55 172.75 3kla s THR 68 N -2.65 0.05 0.35 -3.49 -1.32 -0.39 -1.74 115.64 106.45 3kla s THR 68 Ca -0.04 -0.44 -0.27 0.00 -1.21 0.00 0.00 61.69 59.73 3kla s THR 68 Cb -0.00 -0.79 -0.09 0.00 -1.51 0.00 0.00 72.50 70.10 3kla s THR 68 CO -0.03 -0.24 1.20 -1.61 -2.21 0.00 0.00 174.62 171.73 3kla s GLU 69 N -1.75 4.30 0.13 7.08 2.02 -1.26 -0.36 118.70 128.85 3kla s GLU 69 Ca -0.10 1.97 -0.15 0.00 0.02 0.00 0.00 54.97 56.70 3kla s GLU 69 Cb -0.03 -2.94 0.03 0.00 0.10 0.00 0.00 34.13 31.30 3kla s GLU 69 CO 0.02 -0.15 0.39 -0.59 0.02 0.00 0.00 175.26 174.95 3kla s PHE 70 N -1.25 -0.15 -0.31 1.61 -0.71 -0.58 -4.80 117.98 111.78 3kla s PHE 70 Ca 0.51 -0.17 0.01 0.00 -1.04 0.00 0.00 56.93 56.24 3kla s PHE 70 Cb -0.34 0.24 0.07 0.00 -1.21 0.00 0.00 43.02 41.77 3kla s PHE 70 CO 0.44 -0.71 -0.00 0.99 -1.34 0.00 0.00 175.22 174.61 3kla s THR 71 N -3.82 2.61 0.67 -4.49 2.01 -1.26 -0.36 115.64 111.00 3kla s THR 71 Ca 0.04 -1.75 -0.16 0.00 0.31 0.00 0.00 61.69 60.12 3kla s THR 71 Cb 0.02 -2.63 0.01 0.00 0.01 0.00 0.00 72.50 69.90 3kla s THR 71 CO -0.11 -0.26 1.20 -2.16 -0.69 0.00 0.00 174.62 172.61 3kla s PRO 72 N 1.11 2.52 0.31 4.92 0.04 -1.26 -4.74 135.00 137.90 3kla s PRO 72 Ca -0.01 1.76 0.03 0.00 0.04 0.00 0.00 61.00 62.82 3kla s PRO 72 Cb -0.20 -1.88 -0.05 0.00 0.04 0.00 0.00 34.50 32.41 3kla s PRO 72 CO -0.04 -1.54 0.08 0.95 0.04 0.00 0.00 177.00 176.49 3kla s THR 73 N -1.85 0.85 0.21 1.26 -4.23 -1.26 -0.76 115.64 109.85 3kla s THR 73 Ca 0.75 -2.00 -0.10 0.00 -1.18 0.00 0.00 61.69 59.16 3kla s THR 73 Cb -0.29 -2.68 0.14 0.00 1.34 0.00 0.00 72.50 71.01 3kla s THR 73 CO 0.40 0.00 1.81 -0.08 -0.54 0.00 0.00 174.62 176.21 3kla h GLU 74 N 2.19 0.65 0.00 3.99 4.81 -1.97 -3.33 114.58 120.92 3kla h GLU 74 Ca -0.39 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 58.80 3kla h GLU 74 Cb 1.25 -0.15 0.00 0.00 0.63 0.00 0.00 28.75 30.48 3kla h GLU 74 CO 0.64 0.43 -1.65 1.63 -0.73 0.00 0.00 179.01 179.33 3kla n LYS 75 N -4.79 0.66 -2.07 1.92 5.02 -1.26 -4.96 118.16 112.67 3kla n LYS 75 Ca 0.08 -0.14 -0.41 0.00 -2.02 0.00 0.00 58.31 55.82 3kla n LYS 75 Cb 0.17 -1.40 -0.03 0.00 -0.02 0.00 0.00 35.03 33.75 3kla n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3kla s ASP 76 N -3.81 6.72 -0.11 4.39 1.01 -1.25 -5.00 116.67 118.62 3kla s ASP 76 Ca -0.05 2.58 -0.04 0.00 0.71 0.00 0.00 52.55 55.75 3kla s ASP 76 Cb 0.11 -2.62 -0.04 0.00 1.01 0.00 0.00 42.92 41.39 3kla s ASP 76 CO 0.73 -0.66 0.04 -1.61 0.21 0.00 0.00 175.17 173.88 3kla s GLU 77 N -0.16 3.26 0.19 8.23 2.02 -1.26 -4.78 118.70 126.19 3kla s GLU 77 Ca 0.59 -0.33 0.09 0.00 0.02 0.00 0.00 54.97 55.34 3kla s GLU 77 Cb -0.40 -2.96 -0.04 0.00 0.10 0.00 0.00 34.13 30.83 3kla s GLU 77 CO 0.41 0.65 -0.18 0.71 0.02 0.00 0.00 175.26 176.87 3kla s TYR 78 N -0.71 1.87 0.22 1.61 2.02 -1.26 0.19 117.35 121.28 3kla s TYR 78 Ca 0.12 -0.47 -0.18 0.00 -0.37 0.00 0.00 57.07 56.17 3kla s TYR 78 Cb -0.12 -0.91 0.02 0.00 -0.40 0.00 0.00 41.96 40.56 3kla s TYR 78 CO 0.02 0.38 0.55 0.00 -1.57 0.00 0.00 175.55 174.94 3kla s ALA 79 N -2.25 -0.90 -0.03 3.71 0.00 -0.73 -0.67 121.76 120.89 3kla s ALA 79 Ca 0.19 -0.32 0.06 0.00 0.00 0.00 0.00 51.96 51.89 3kla s ALA 79 Cb -0.05 0.89 -0.01 0.00 0.00 0.00 0.00 23.12 23.95 3kla s ALA 79 CO 0.08 -0.85 -0.22 0.00 0.00 0.00 0.00 175.76 174.76 3kla s ARG 81 N -0.35 2.52 -0.05 0.00 3.52 0.51 -0.93 118.95 124.17 3kla s ARG 81 Ca 0.04 -0.67 0.04 0.00 -0.13 0.00 0.00 55.73 55.00 3kla s ARG 81 Cb -0.10 -2.06 0.00 0.00 -1.56 0.00 0.00 34.95 31.23 3kla s ARG 81 CO 0.01 -0.01 -0.16 0.08 -0.81 0.00 0.00 175.30 174.41 3kla s VAL 82 N 0.83 1.34 0.07 7.11 1.01 -0.06 -0.59 120.40 130.11 3kla s VAL 82 Ca -0.09 -0.65 0.07 0.00 0.00 0.00 0.00 61.98 61.31 3kla s VAL 82 Cb -0.16 -1.16 -0.03 0.00 0.00 0.00 0.00 36.38 35.03 3kla s VAL 82 CO 0.00 0.39 -0.19 0.21 0.00 0.00 0.00 175.10 175.51 3kla s ASN 83 N 0.18 2.31 0.06 3.32 2.47 0.29 -1.26 114.94 122.31 3kla s ASN 83 Ca -0.06 -0.60 -0.26 0.00 0.42 0.00 0.00 52.86 52.36 3kla s ASN 83 Cb -0.12 -0.15 0.08 0.00 -1.45 0.00 0.00 41.25 39.61 3kla s ASN 83 CO 0.03 0.07 0.69 -2.28 -3.72 0.00 0.00 177.10 171.88 3kla s HIS 84 N -1.02 -0.53 0.56 0.43 5.65 -1.26 -1.08 115.29 118.03 3kla s HIS 84 Ca 0.05 0.55 0.27 0.00 0.25 0.00 0.00 55.06 56.18 3kla s HIS 84 Cb -0.09 0.51 1.47 0.00 -1.18 0.00 0.00 32.58 33.29 3kla s HIS 84 CO 0.03 -0.71 1.98 -0.24 -0.65 0.00 0.00 174.74 175.15 3kla h VAL 85 N 2.30 0.58 0.00 0.89 3.04 -1.95 -0.45 116.25 120.66 3kla h VAL 85 Ca -0.29 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.40 3kla h VAL 85 Cb 1.25 0.71 0.00 0.00 -2.01 0.00 0.00 31.29 31.24 3kla h VAL 85 CO 0.37 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.28 3kla n THR 86 N -4.10 0.45 -3.67 3.17 -2.24 -1.26 -4.73 114.28 101.91 3kla n THR 86 Ca 0.08 -0.09 -0.37 0.00 -2.27 0.00 0.00 64.05 61.40 3kla n THR 86 Cb 0.59 -0.65 -0.12 0.00 -2.10 0.00 0.00 70.33 68.05 3kla n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3kla s LEU 87 N -3.90 3.77 0.39 3.22 1.43 -0.18 -4.99 118.68 118.41 3kla s LEU 87 Ca 0.11 -0.13 0.12 0.00 -1.03 0.00 0.00 54.13 53.20 3kla s LEU 87 Cb 0.14 -2.03 0.78 0.00 0.03 0.00 0.00 46.19 45.11 3kla s LEU 87 CO 0.53 -0.05 1.88 0.77 0.23 0.00 0.00 176.35 179.70 3kla h SER 88 N 8.31 0.07 -5.10 2.29 4.64 -1.85 -3.43 113.55 118.49 3kla h SER 88 Ca -0.36 -0.02 -0.13 0.00 -0.47 0.00 0.00 61.79 60.81 3kla h SER 88 Cb 1.18 -0.02 -0.17 0.00 -0.31 0.00 0.00 62.40 63.08 3kla h SER 88 CO 0.57 0.35 -0.56 0.00 -0.87 0.00 0.00 176.83 176.32 3kla s GLN 89 N -4.42 0.57 0.44 4.77 -2.07 -1.26 -5.13 119.66 112.56 3kla s GLN 89 Ca -0.04 -0.82 -0.26 0.00 -1.82 0.00 0.00 55.36 52.43 3kla s GLN 89 Cb 0.15 0.22 -0.09 0.00 -1.09 0.00 0.00 33.01 32.20 3kla s GLN 89 CO 0.72 -0.14 1.41 -2.30 -1.32 0.00 0.00 175.29 173.67 3kla n PRO 90 N 0.73 2.24 -3.57 9.60 -0.02 -1.26 -4.96 135.00 137.75 3kla n PRO 90 Ca -0.19 0.80 -0.36 0.00 -2.02 0.00 0.00 63.50 61.73 3kla n PRO 90 Cb 0.59 -2.59 -0.08 0.00 -0.02 0.00 0.00 33.50 31.40 3kla n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3kla s LYS 91 N -2.36 4.22 -0.17 -0.52 2.47 -0.39 -4.90 119.74 118.09 3kla s LYS 91 Ca 0.60 0.01 -0.02 0.00 -1.56 0.00 0.00 55.97 55.00 3kla s LYS 91 Cb -0.46 -3.45 -0.01 0.00 -1.46 0.00 0.00 37.83 32.45 3kla s LYS 91 CO 0.58 0.21 -0.08 0.42 0.16 0.00 0.00 175.35 176.64 3kla s ILE 92 N 0.59 3.28 -0.20 5.43 1.01 -1.26 -0.88 121.20 129.17 3kla s ILE 92 Ca 0.14 -0.55 -0.00 0.00 0.00 0.00 0.00 60.65 60.24 3kla s ILE 92 Cb -0.13 -2.44 0.02 0.00 0.01 0.00 0.00 42.46 39.92 3kla s ILE 92 CO 0.03 0.48 -0.15 -0.69 0.00 0.00 0.00 174.94 174.61 3kla s VAL 93 N 0.87 2.41 0.29 2.92 1.01 -0.10 -4.98 120.40 122.82 3kla s VAL 93 Ca -0.02 -0.91 -0.29 0.00 0.00 0.00 0.00 61.98 60.77 3kla s VAL 93 Cb -0.15 -2.08 -0.09 0.00 0.00 0.00 0.00 36.38 34.05 3kla s VAL 93 CO 0.01 0.44 1.05 -0.54 0.00 0.00 0.00 175.10 176.06 3kla s LYS 94 N 1.32 4.62 0.06 2.72 1.02 -1.26 -0.88 119.74 127.34 3kla s LYS 94 Ca 0.04 1.67 -0.31 0.00 0.02 0.00 0.00 55.97 57.40 3kla s LYS 94 Cb -0.14 -3.10 -0.06 0.00 -0.52 0.00 0.00 37.83 34.01 3kla s LYS 94 CO -0.10 0.23 1.24 -0.46 -0.92 0.00 0.00 175.35 175.35 3kla s TRP 95 N -1.26 3.36 -0.26 3.18 -0.00 0.15 -4.91 118.94 119.20 3kla s TRP 95 Ca 0.46 1.21 0.03 0.00 -0.00 0.00 0.00 56.10 57.79 3kla s TRP 95 Cb -0.29 -3.48 0.06 0.00 -0.00 0.00 0.00 33.47 29.77 3kla s TRP 95 CO 0.36 -1.55 -0.08 0.34 -0.00 0.00 0.00 176.95 176.03 3kla s ASP 96 N 1.13 4.38 0.00 5.86 -1.08 -1.26 -4.73 116.67 120.97 3kla s ASP 96 Ca 0.60 -1.44 -0.01 0.00 -0.52 0.00 0.00 52.55 51.18 3kla s ASP 96 Cb -0.31 -1.49 -0.06 0.00 -1.46 0.00 0.00 42.92 39.61 3kla s ASP 96 CO 0.29 -0.22 1.14 -2.11 0.52 0.00 0.00 175.17 174.79 3kla n ARG 97 N 4.46 0.45 0.00 4.34 1.85 -1.26 -1.49 116.66 125.01 3kla n ARG 97 Ca -0.12 -0.21 0.00 0.00 -1.00 0.00 0.00 57.85 56.53 3kla n ARG 97 Cb 0.42 -1.58 0.00 0.00 -1.05 0.00 0.00 32.46 30.25 3kla n ARG 97 CO 0.00 0.00 0.00 -3.47 -0.01 0.00 0.00 177.63 174.15 3kla n ASP 98 N 2.70 0.00 0.00 2.89 4.64 -1.26 -4.81 116.55 120.71 3kla n ASP 98 Ca 0.09 -0.62 0.00 0.00 -1.38 0.00 0.00 54.79 52.88 3kla n ASP 98 Cb 0.21 0.00 0.00 0.00 -1.04 0.00 0.00 41.12 40.29 3kla n ASP 98 CO 0.00 0.00 0.00 0.23 -0.82 0.00 0.00 177.20 176.61