#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k6f n GLY 1 N 0.00 0.23 3.73 0.46 0.00 -1.14 -4.60 105.19 103.88 3k6f n GLY 1 Ca 0.00 -1.79 -0.41 0.00 0.00 0.00 0.00 46.02 43.83 3k6f n GLY 1 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3k6f s ILE 2 N -2.34 4.64 -0.14 -0.61 1.01 -1.26 -0.16 121.20 122.33 3k6f s ILE 2 Ca 0.00 1.86 0.00 0.00 0.00 0.00 0.00 60.65 62.51 3k6f s ILE 2 Cb 0.00 -4.22 -0.01 0.00 0.01 0.00 0.00 42.46 38.24 3k6f s ILE 2 CO 0.00 0.33 -0.15 -0.69 0.00 0.00 0.00 174.94 174.42 3k6f s VAL 3 N 0.06 2.71 0.12 2.92 1.01 0.16 -4.92 120.40 122.47 3k6f s VAL 3 Ca 0.43 -0.76 0.06 0.00 0.00 0.00 0.00 61.98 61.71 3k6f s VAL 3 Cb -0.22 -2.14 -0.04 0.00 0.00 0.00 0.00 36.38 33.99 3k6f s VAL 3 CO 0.26 0.52 -0.15 0.68 0.00 0.00 0.00 175.10 176.41 3k6f s VAL 4 N 0.66 1.40 0.07 2.92 -7.23 -1.26 -1.87 120.40 115.09 3k6f s VAL 4 Ca -0.08 -1.68 0.05 0.00 -1.81 0.00 0.00 61.98 58.46 3k6f s VAL 4 Cb -0.16 -1.52 -0.03 0.00 0.56 0.00 0.00 36.38 35.23 3k6f s VAL 4 CO 0.02 -0.35 -0.15 -0.55 -0.31 0.00 0.00 175.10 173.76 3k6f s SER 5 N -2.35 1.77 0.53 4.85 0.15 -1.26 -5.09 113.70 112.30 3k6f s SER 5 Ca 0.08 -0.59 -0.22 0.00 0.70 0.00 0.00 55.95 55.92 3k6f s SER 5 Cb -0.06 -0.07 -0.06 0.00 -1.71 0.00 0.00 66.02 64.12 3k6f s SER 5 CO 0.03 -0.03 1.34 -2.65 1.20 0.00 0.00 173.24 173.13 3k6f n PRO 6 N 1.41 1.75 -4.38 5.44 -0.02 -1.26 -4.76 135.00 133.18 3k6f n PRO 6 Ca -0.20 0.64 -0.34 0.00 -2.02 0.00 0.00 63.50 61.57 3k6f n PRO 6 Cb 0.54 -2.55 -0.11 0.00 -0.02 0.00 0.00 33.50 31.37 3k6f n PRO 6 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 3k6f s ILE 7 N -1.28 4.15 -0.12 4.25 1.01 0.63 -5.00 121.20 124.83 3k6f s ILE 7 Ca 0.69 -0.29 -0.00 0.00 0.00 0.00 0.00 60.65 61.05 3k6f s ILE 7 Cb -0.43 -2.78 -0.02 0.00 0.01 0.00 0.00 42.46 39.25 3k6f s ILE 7 CO 0.51 0.55 -0.11 -0.76 0.00 0.00 0.00 174.94 175.13 3k6f s LEU 8 N -0.33 2.83 -0.08 2.97 1.43 -1.26 -0.53 118.68 123.72 3k6f s LEU 8 Ca 0.06 -0.26 0.01 0.00 -1.03 0.00 0.00 54.13 52.91 3k6f s LEU 8 Cb -0.12 -1.64 0.02 0.00 0.03 0.00 0.00 46.19 44.48 3k6f s LEU 8 CO 0.02 0.19 -0.09 -0.63 0.23 0.00 0.00 176.35 176.07 3k6f s ILE 9 N 0.19 1.00 0.34 -0.59 1.01 -0.48 -4.96 121.20 117.71 3k6f s ILE 9 Ca -0.07 -0.35 -0.27 0.00 0.00 0.00 0.00 60.65 59.96 3k6f s ILE 9 Cb -0.15 -0.96 -0.09 0.00 0.01 0.00 0.00 42.46 41.27 3k6f s ILE 9 CO 0.05 0.34 1.16 -2.16 0.00 0.00 0.00 174.94 174.32 3k6f s PRO 10 N 1.07 4.33 0.71 2.79 0.04 -1.26 -0.13 135.00 142.56 3k6f s PRO 10 Ca -0.07 1.86 -0.12 0.00 0.04 0.00 0.00 61.00 62.72 3k6f s PRO 10 Cb -0.14 -2.92 0.02 0.00 0.04 0.00 0.00 34.50 31.49 3k6f s PRO 10 CO -0.01 -0.08 1.08 -1.83 0.04 0.00 0.00 177.00 176.19 3k6f s GLU 11 N -1.91 2.73 -1.49 4.56 -1.05 -0.25 -3.79 118.70 117.49 3k6f s GLU 11 Ca 0.51 1.10 -0.02 0.00 -0.15 0.00 0.00 54.97 56.41 3k6f s GLU 11 Cb -0.32 -1.96 0.00 0.00 -0.44 0.00 0.00 34.13 31.41 3k6f s GLU 11 CO 0.41 -1.27 0.32 0.09 0.95 0.00 0.00 175.26 175.76 3k6f n ASN 12 N -3.06 -5.59 -4.67 0.83 5.03 0.47 -4.92 115.26 103.35 3k6f n ASN 12 Ca 0.08 -0.16 -0.39 0.00 0.87 0.00 0.00 54.58 54.99 3k6f n ASN 12 Cb 0.53 -4.51 0.03 0.00 -1.02 0.00 0.00 39.78 34.81 3k6f n ASN 12 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3k6f n GLN 13 N -3.33 1.43 -2.80 3.52 6.02 -1.25 -4.96 117.38 116.02 3k6f n GLN 13 Ca -0.15 0.53 -0.32 0.00 -0.01 0.00 0.00 57.00 57.04 3k6f n GLN 13 Cb 0.64 -2.31 -0.05 0.00 1.02 0.00 0.00 30.24 29.54 3k6f n GLN 13 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 3k6f s ARG 14 N -2.54 4.00 1.01 -1.09 0.52 -1.26 -4.56 118.95 115.03 3k6f s ARG 14 Ca 0.69 0.82 -0.12 0.00 -0.52 0.00 0.00 55.73 56.59 3k6f s ARG 14 Cb -0.46 -2.28 0.19 0.00 0.52 0.00 0.00 34.95 32.92 3k6f s ARG 14 CO 0.52 -0.05 1.08 -0.65 0.02 0.00 0.00 175.30 176.22 3k6f s GLN 15 N -3.51 0.34 0.58 3.54 -0.21 -1.26 -4.72 119.66 114.42 3k6f s GLN 15 Ca 0.57 0.64 -0.18 0.00 0.02 0.00 0.00 55.36 56.41 3k6f s GLN 15 Cb -0.10 -1.72 -0.04 0.00 1.00 0.00 0.00 33.01 32.15 3k6f s GLN 15 CO 0.23 -2.82 1.11 -2.14 -2.12 0.00 0.00 175.29 169.54 3k6f s PRO 16 N -4.87 3.23 0.27 2.91 0.02 -1.26 -5.19 135.00 130.11 3k6f s PRO 16 Ca 0.66 1.47 0.10 0.00 0.02 0.00 0.00 61.00 63.24 3k6f s PRO 16 Cb -0.20 -2.00 -0.04 0.00 0.02 0.00 0.00 34.50 32.28 3k6f s PRO 16 CO 0.59 -0.92 -0.00 -0.06 -0.33 0.00 0.00 177.00 176.27 3k6f s PHE 17 N -2.04 2.70 0.81 6.54 0.40 -1.26 -4.61 117.98 120.51 3k6f s PHE 17 Ca 0.69 -0.22 -0.12 0.00 -0.60 0.00 0.00 56.93 56.68 3k6f s PHE 17 Cb -0.21 -1.19 0.08 0.00 0.51 0.00 0.00 43.02 42.21 3k6f s PHE 17 CO 0.32 0.62 1.12 -1.25 0.70 0.00 0.00 175.22 176.73 3k6f s PRO 18 N -3.67 1.95 -0.01 0.24 0.04 -1.26 -5.06 135.00 127.22 3k6f s PRO 18 Ca 0.31 0.43 0.01 0.00 0.04 0.00 0.00 61.00 61.80 3k6f s PRO 18 Cb -0.06 -1.92 0.00 0.00 0.04 0.00 0.00 34.50 32.56 3k6f s PRO 18 CO 0.20 -1.67 -0.05 1.03 0.04 0.00 0.00 177.00 176.55 3k6f s ARG 19 N -5.29 0.45 0.21 4.56 0.52 -0.47 -4.97 118.95 113.95 3k6f s ARG 19 Ca 0.61 -0.15 -0.30 0.00 -0.52 0.00 0.00 55.73 55.37 3k6f s ARG 19 Cb -0.13 -0.45 -0.08 0.00 0.52 0.00 0.00 34.95 34.80 3k6f s ARG 19 CO 0.53 0.07 1.06 -0.51 0.02 0.00 0.00 175.30 176.47 3k6f s ASP 20 N 0.09 7.34 0.00 0.23 -0.00 -1.26 -0.92 116.67 122.15 3k6f s ASP 20 Ca -0.01 2.09 0.00 0.00 -0.00 0.00 0.00 52.55 54.63 3k6f s ASP 20 Cb -0.04 -2.61 0.00 0.00 -0.00 0.00 0.00 42.92 40.27 3k6f s ASP 20 CO -0.00 -0.13 0.00 1.33 -0.00 0.00 0.00 175.17 176.37 3k6f n VAL 21 N 2.00 0.00 -3.89 -1.27 0.24 0.05 -4.92 118.33 110.54 3k6f n VAL 21 Ca 0.01 -0.16 -0.04 0.00 -2.04 0.00 0.00 64.34 62.12 3k6f n VAL 21 Cb 0.46 0.72 0.02 0.00 -1.47 0.00 0.00 33.84 33.57 3k6f n VAL 21 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 3k6f s GLY 22 N -0.70 0.18 -0.12 7.63 0.00 -1.12 -4.60 107.32 108.60 3k6f s GLY 22 Ca 0.00 -0.44 -0.08 0.00 0.00 0.00 0.00 44.72 44.20 3k6f s GLY 22 CO 0.00 2.44 0.29 1.25 0.00 0.00 0.00 173.10 177.08 3k6f s LYS 23 N -2.07 0.29 0.03 2.90 2.20 -1.26 -0.95 119.74 120.88 3k6f s LYS 23 Ca 0.22 0.51 -0.04 0.00 -0.36 0.00 0.00 55.97 56.31 3k6f s LYS 23 Cb -0.03 0.01 -0.04 0.00 -1.51 0.00 0.00 37.83 36.25 3k6f s LYS 23 CO 0.06 -0.11 0.24 0.08 -0.36 0.00 0.00 175.35 175.26 3k6f s VAL 24 N 0.82 5.35 0.01 4.02 1.01 -0.06 -4.66 120.40 126.89 3k6f s VAL 24 Ca -0.06 -0.08 0.06 0.00 0.00 0.00 0.00 61.98 61.90 3k6f s VAL 24 Cb -0.07 -3.58 -0.02 0.00 0.00 0.00 0.00 36.38 32.72 3k6f s VAL 24 CO -0.06 0.26 -0.17 -0.69 0.00 0.00 0.00 175.10 174.44 3k6f s VAL 25 N -1.40 1.39 -0.33 2.92 1.01 -0.78 -4.55 120.40 118.66 3k6f s VAL 25 Ca 0.31 -0.91 -0.07 0.00 0.00 0.00 0.00 61.98 61.31 3k6f s VAL 25 Cb -0.13 -1.19 0.03 0.00 0.00 0.00 0.00 36.38 35.10 3k6f s VAL 25 CO 0.21 0.26 0.11 -0.62 0.00 0.00 0.00 175.10 175.05 3k6f s ASP 26 N -0.75 5.30 0.22 3.32 2.15 -1.26 0.39 116.67 126.04 3k6f s ASP 26 Ca 0.06 -1.04 -0.30 0.00 0.43 0.00 0.00 52.55 51.70 3k6f s ASP 26 Cb -0.07 -1.88 -0.10 0.00 -0.30 0.00 0.00 42.92 40.57 3k6f s ASP 26 CO 0.00 -0.30 1.42 -0.55 -0.17 0.00 0.00 175.17 175.57 3k6f s SER 27 N 1.43 6.71 -1.36 -0.34 0.15 0.77 -2.97 113.70 118.10 3k6f s SER 27 Ca -0.01 2.59 -0.04 0.00 0.70 0.00 0.00 55.95 59.19 3k6f s SER 27 Cb -0.19 -2.62 0.02 0.00 -1.71 0.00 0.00 66.02 61.53 3k6f s SER 27 CO 0.03 -0.67 0.81 -0.67 1.20 0.00 0.00 173.24 173.94 3k6f n ASP 28 N 2.60 -2.36 -4.72 5.45 2.03 -1.26 -2.87 116.55 115.43 3k6f n ASP 28 Ca 0.07 -0.78 -0.42 0.00 0.52 0.00 0.00 54.79 54.18 3k6f n ASP 28 Cb 0.41 -4.14 -0.03 0.00 -0.72 0.00 0.00 41.12 36.64 3k6f n ASP 28 CO 0.00 0.00 0.00 -0.60 -1.92 0.00 0.00 177.20 174.68 3k6f s ARG 29 N -6.11 4.12 0.43 -0.67 3.52 -1.16 -4.50 118.95 114.58 3k6f s ARG 29 Ca 0.19 2.60 -0.25 0.00 -0.13 0.00 0.00 55.73 58.14 3k6f s ARG 29 Cb -0.09 -3.07 -0.08 0.00 -1.56 0.00 0.00 34.95 30.15 3k6f s ARG 29 CO 0.81 -0.74 1.29 -2.14 -0.81 0.00 0.00 175.30 173.71 3k6f s PRO 30 N 1.00 3.85 0.36 5.12 0.02 -1.26 -4.97 135.00 139.12 3k6f s PRO 30 Ca 0.74 2.12 -0.28 0.00 0.02 0.00 0.00 61.00 63.59 3k6f s PRO 30 Cb -0.49 -2.66 -0.11 0.00 0.02 0.00 0.00 34.50 31.26 3k6f s PRO 30 CO 0.34 -0.58 1.46 -1.83 -0.33 0.00 0.00 177.00 176.05 3k6f s GLU 31 N -2.38 4.15 0.00 5.54 4.04 -1.26 -2.43 118.70 126.36 3k6f s GLU 31 Ca 0.59 2.51 0.00 0.00 0.04 0.00 0.00 54.97 58.11 3k6f s GLU 31 Cb -0.37 -2.99 0.00 0.00 0.02 0.00 0.00 34.13 30.79 3k6f s GLU 31 CO 0.47 -0.48 0.00 0.41 -1.84 0.00 0.00 175.26 173.82 3k6f n GLY 32 N 0.62 1.29 3.77 -3.83 0.00 -1.26 -5.02 105.19 100.75 3k6f n GLY 32 Ca 0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.65 3k6f n GLY 32 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3k6f s SER 33 N -3.04 6.46 0.07 1.61 0.15 -1.02 -4.01 113.70 113.93 3k6f s SER 33 Ca 0.00 2.42 0.02 0.00 0.70 0.00 0.00 55.95 59.09 3k6f s SER 33 Cb 0.00 -2.62 -0.03 0.00 -1.71 0.00 0.00 66.02 61.66 3k6f s SER 33 CO 0.00 -0.72 -0.07 -1.59 1.20 0.00 0.00 173.24 172.06 3k6f s LYS 34 N -2.28 0.69 0.07 5.44 -2.85 -0.07 -4.93 119.74 115.82 3k6f s LYS 34 Ca 0.57 -1.10 -0.15 0.00 -1.00 0.00 0.00 55.97 54.29 3k6f s LYS 34 Cb -0.32 -0.19 -0.06 0.00 -2.06 0.00 0.00 37.83 35.19 3k6f s LYS 34 CO 0.41 -0.00 0.50 -0.06 0.10 0.00 0.00 175.35 176.30 3k6f s PHE 35 N -2.79 3.70 -0.04 1.78 0.08 -0.46 -0.03 117.98 120.23 3k6f s PHE 35 Ca 0.03 1.08 0.03 0.00 0.12 0.00 0.00 56.93 58.18 3k6f s PHE 35 Cb -0.00 -2.36 0.00 0.00 -0.57 0.00 0.00 43.02 40.09 3k6f s PHE 35 CO -0.03 0.55 -0.12 0.50 -0.10 0.00 0.00 175.22 176.02 3k6f s ARG 36 N -1.44 1.33 -0.06 0.44 3.52 -0.23 -4.34 118.95 118.17 3k6f s ARG 36 Ca 0.30 -0.40 0.03 0.00 -0.13 0.00 0.00 55.73 55.54 3k6f s ARG 36 Cb -0.17 -1.18 -0.03 0.00 -1.56 0.00 0.00 34.95 32.02 3k6f s ARG 36 CO 0.17 0.12 -0.12 -1.17 -0.81 0.00 0.00 175.30 173.49 3k6f s LEU 37 N 0.30 2.85 0.22 -0.88 2.96 -1.26 -1.54 118.68 121.33 3k6f s LEU 37 Ca -0.06 -0.16 0.00 0.00 -0.22 0.00 0.00 54.13 53.69 3k6f s LEU 37 Cb -0.11 -1.59 -0.04 0.00 0.50 0.00 0.00 46.19 44.95 3k6f s LEU 37 CO 0.02 0.34 0.16 0.42 -1.32 0.00 0.00 176.35 175.96 3k6f s THR 38 N -0.67 0.00 0.00 3.68 -4.23 -0.11 -4.81 115.64 109.49 3k6f s THR 38 Ca 0.10 -1.99 0.00 0.00 -1.18 0.00 0.00 61.69 58.62 3k6f s THR 38 Cb -0.11 -2.50 0.00 0.00 1.34 0.00 0.00 72.50 71.23 3k6f s THR 38 CO 0.01 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 174.70 3k6f n GLY 39 N -0.33 1.12 3.64 3.99 0.00 -1.26 -1.26 105.19 111.09 3k6f n GLY 39 Ca 0.03 -2.22 -0.43 0.00 0.00 0.00 0.00 46.02 43.40 3k6f n GLY 39 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3k6f s LYS 40 N -1.12 3.90 0.00 1.61 -2.85 -1.26 -0.81 119.74 119.20 3k6f s LYS 40 Ca 0.00 1.96 0.00 0.00 -1.00 0.00 0.00 55.97 56.93 3k6f s LYS 40 Cb 0.00 -4.06 0.00 0.00 -2.06 0.00 0.00 37.83 31.71 3k6f s LYS 40 CO 0.00 -1.18 0.00 0.41 0.10 0.00 0.00 175.35 174.68 3k6f n GLY 41 N 4.57 0.85 0.00 0.59 0.00 0.51 -4.71 105.19 106.99 3k6f n GLY 41 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.21 3k6f n GLY 41 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3k6f n VAL 42 N -0.86 0.00 1.12 1.61 0.31 0.01 -0.06 118.33 120.45 3k6f n VAL 42 Ca 0.00 0.00 0.12 0.00 -0.01 0.00 0.00 64.34 64.45 3k6f n VAL 42 Cb 0.00 -0.22 0.17 0.00 -0.91 0.00 0.00 33.84 32.88 3k6f n VAL 42 CO 0.00 0.00 0.00 -0.90 -1.32 0.00 0.00 176.83 174.61 3k6f n ASP 43 N -0.42 1.52 -4.40 4.52 5.75 -0.99 -0.27 116.55 122.26 3k6f n ASP 43 Ca 0.00 -1.20 -0.28 0.00 -0.01 0.00 0.00 54.79 53.30 3k6f n ASP 43 Cb 0.00 0.33 -0.13 0.00 -1.03 0.00 0.00 41.12 40.29 3k6f n ASP 43 CO 0.00 0.00 0.00 -1.10 -0.11 0.00 0.00 177.20 175.99 3k6f s GLN 44 N -2.51 1.43 0.24 0.11 -0.21 -0.88 -4.92 119.66 112.91 3k6f s GLN 44 Ca 0.21 -1.40 -0.30 0.00 0.02 0.00 0.00 55.36 53.89 3k6f s GLN 44 Cb 0.19 -1.86 -0.15 0.00 1.00 0.00 0.00 33.01 32.19 3k6f s GLN 44 CO 0.56 0.43 1.07 -0.25 -2.12 0.00 0.00 175.29 174.98 3k6f n ASP 45 N 0.72 1.29 -4.62 5.90 8.00 -1.26 -0.37 116.55 126.21 3k6f n ASP 45 Ca -0.16 1.16 -0.43 0.00 0.71 0.00 0.00 54.79 56.07 3k6f n ASP 45 Cb 0.54 -1.25 -0.03 0.00 -0.02 0.00 0.00 41.12 40.36 3k6f n ASP 45 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 3k6f s PRO 46 N -1.01 3.93 0.54 -0.24 0.04 -1.26 -3.56 135.00 133.44 3k6f s PRO 46 Ca 0.65 0.82 -0.20 0.00 0.04 0.00 0.00 61.00 62.31 3k6f s PRO 46 Cb -0.77 -3.79 -0.05 0.00 0.04 0.00 0.00 34.50 29.93 3k6f s PRO 46 CO 0.56 -1.01 1.17 0.15 0.04 0.00 0.00 177.00 177.92 3k6f s LYS 47 N 3.75 3.33 -0.87 4.56 1.02 -1.19 -3.47 119.74 126.86 3k6f s LYS 47 Ca 0.44 1.75 0.00 0.00 0.02 0.00 0.00 55.97 58.17 3k6f s LYS 47 Cb -0.11 -2.09 0.00 0.00 -0.52 0.00 0.00 37.83 35.11 3k6f s LYS 47 CO 0.20 -0.90 0.00 0.41 -0.92 0.00 0.00 175.35 174.13 3k6f n GLY 48 N 0.36 0.99 0.19 -3.33 0.00 0.62 -4.87 105.19 99.15 3k6f n GLY 48 Ca 0.11 -0.48 -0.11 0.00 0.00 0.00 0.00 46.02 45.54 3k6f n GLY 48 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3k6f h THR 49 N 0.00 1.35 -3.45 2.61 2.02 -0.52 -3.43 112.91 111.49 3k6f h THR 49 Ca -0.17 -2.07 -0.56 0.00 0.77 0.00 0.00 66.41 64.38 3k6f h THR 49 Cb 0.62 2.05 -0.19 0.00 -1.74 0.00 0.00 68.15 68.88 3k6f h THR 49 CO 0.25 0.63 -0.80 -0.36 0.37 0.00 0.00 175.52 175.60 3k6f s PHE 50 N -3.68 1.92 0.07 3.16 0.40 -0.40 -1.49 117.98 117.96 3k6f s PHE 50 Ca -0.07 -0.43 -0.01 0.00 -0.60 0.00 0.00 56.93 55.82 3k6f s PHE 50 Cb 0.10 -0.98 -0.04 0.00 0.51 0.00 0.00 43.02 42.61 3k6f s PHE 50 CO 0.85 0.33 -0.02 1.03 0.70 0.00 0.00 175.22 178.11 3k6f s ARG 51 N -2.53 0.71 0.04 0.44 0.52 -0.35 -4.67 118.95 113.10 3k6f s ARG 51 Ca 0.14 -1.28 0.07 0.00 -0.52 0.00 0.00 55.73 54.15 3k6f s ARG 51 Cb -0.07 0.14 -0.03 0.00 0.52 0.00 0.00 34.95 35.51 3k6f s ARG 51 CO 0.07 -0.12 -0.21 -1.50 0.02 0.00 0.00 175.30 173.55 3k6f s ILE 52 N -3.89 1.71 -0.31 1.52 2.07 -1.26 -0.49 121.20 120.56 3k6f s ILE 52 Ca 0.11 -1.22 -0.28 0.00 -1.41 0.00 0.00 60.65 57.85 3k6f s ILE 52 Cb 0.07 -1.49 0.01 0.00 0.13 0.00 0.00 42.46 41.19 3k6f s ILE 52 CO -0.07 0.22 1.04 0.21 -1.91 0.00 0.00 174.94 174.43 3k6f s ASN 53 N -1.18 6.92 0.51 4.50 3.04 -0.11 -4.91 114.94 123.71 3k6f s ASN 53 Ca 0.08 1.05 0.20 0.00 0.04 0.00 0.00 52.86 54.23 3k6f s ASN 53 Cb -0.09 -2.53 1.30 0.00 -1.54 0.00 0.00 41.25 38.39 3k6f s ASN 53 CO 0.02 -0.82 2.05 1.05 -3.04 0.00 0.00 177.10 176.36 3k6f h GLU 54 N 8.01 0.05 0.06 0.43 4.11 -1.91 -1.31 114.58 124.03 3k6f h GLU 54 Ca -0.21 -0.00 -0.11 0.00 0.07 0.00 0.00 59.36 59.11 3k6f h GLU 54 Cb 1.06 -0.01 0.01 0.00 0.50 0.00 0.00 28.75 30.31 3k6f h GLU 54 CO 1.01 0.04 -0.53 -0.91 0.07 0.00 0.00 179.01 178.68 3k6f h ASN 55 N 0.06 0.21 0.00 3.06 -0.26 -1.91 -1.21 115.58 115.53 3k6f h ASN 55 Ca 0.16 -0.93 0.00 0.00 -0.56 0.00 0.00 56.30 54.97 3k6f h ASN 55 Cb 0.56 -0.07 0.00 0.00 -1.06 0.00 0.00 38.32 37.75 3k6f h ASN 55 CO -0.01 1.24 -1.12 0.35 -1.06 0.00 0.00 177.43 176.84 3k6f n THR 56 N -4.35 0.00 -0.91 2.81 -2.24 -1.03 -4.90 114.28 103.66 3k6f n THR 56 Ca -0.15 -0.14 0.00 0.00 -2.27 0.00 0.00 64.05 61.49 3k6f n THR 56 Cb 0.66 0.78 0.00 0.00 -2.10 0.00 0.00 70.33 69.68 3k6f n THR 56 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3k6f n GLY 57 N 1.43 0.44 3.72 3.38 0.00 -0.52 -4.80 105.19 108.84 3k6f n GLY 57 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.62 3k6f n GLY 57 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3k6f s SER 58 N -2.28 7.04 -0.14 1.61 0.15 -1.26 -0.88 113.70 117.94 3k6f s SER 58 Ca 0.00 2.13 -0.06 0.00 0.70 0.00 0.00 55.95 58.72 3k6f s SER 58 Cb 0.00 -2.59 -0.04 0.00 -1.71 0.00 0.00 66.02 61.68 3k6f s SER 58 CO 0.00 -0.47 0.06 -0.69 1.20 0.00 0.00 173.24 173.35 3k6f s VAL 59 N 0.72 4.82 0.21 4.45 1.01 -0.12 -0.93 120.40 130.57 3k6f s VAL 59 Ca 0.58 -0.04 0.06 0.00 0.00 0.00 0.00 61.98 62.58 3k6f s VAL 59 Cb -0.32 -3.12 -0.05 0.00 0.00 0.00 0.00 36.38 32.89 3k6f s VAL 59 CO 0.32 0.53 -0.09 -0.94 0.00 0.00 0.00 175.10 174.91 3k6f s SER 60 N -0.25 2.33 0.07 3.32 1.04 0.36 -0.77 113.70 119.80 3k6f s SER 60 Ca 0.08 -1.09 0.08 0.00 0.48 0.00 0.00 55.95 55.50 3k6f s SER 60 Cb -0.12 -0.09 -0.04 0.00 0.10 0.00 0.00 66.02 65.87 3k6f s SER 60 CO 0.01 -0.30 -0.17 0.54 0.98 0.00 0.00 173.24 174.31 3k6f s VAL 61 N -3.13 2.86 -1.06 5.02 0.11 -0.10 -1.22 120.40 122.90 3k6f s VAL 61 Ca 0.24 -1.30 0.09 0.00 -2.93 0.00 0.00 61.98 58.08 3k6f s VAL 61 Cb 0.02 -2.26 0.05 0.00 -1.53 0.00 0.00 36.38 32.67 3k6f s VAL 61 CO 0.07 0.24 0.74 0.35 -3.33 0.00 0.00 175.10 173.16 3k6f n THR 62 N 1.22 0.00 -3.82 5.04 -2.24 -0.56 -1.37 114.28 112.55 3k6f n THR 62 Ca -0.16 -0.48 -0.06 0.00 -2.27 0.00 0.00 64.05 61.08 3k6f n THR 62 Cb 0.52 1.17 -0.02 0.00 -2.10 0.00 0.00 70.33 69.90 3k6f n THR 62 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3k6f s ARG 63 N -0.90 1.64 0.30 -0.78 1.70 -1.26 -4.74 118.95 114.90 3k6f s ARG 63 Ca 0.10 -0.89 -0.27 0.00 -0.47 0.00 0.00 55.73 54.19 3k6f s ARG 63 Cb 0.08 0.56 -0.09 0.00 -0.57 0.00 0.00 34.95 34.92 3k6f s ARG 63 CO 0.14 -0.75 0.98 -0.08 -1.08 0.00 0.00 175.30 174.51 3k6f s THR 64 N -3.77 4.00 0.24 4.99 -1.32 -1.26 -4.92 115.64 113.59 3k6f s THR 64 Ca 0.11 1.79 0.11 0.00 -1.21 0.00 0.00 61.69 62.49 3k6f s THR 64 Cb -0.05 -4.05 -0.05 0.00 -1.51 0.00 0.00 72.50 66.84 3k6f s THR 64 CO 0.05 0.26 -0.16 -0.76 -2.21 0.00 0.00 174.62 171.80 3k6f s LEU 65 N -1.79 2.73 -0.13 9.08 1.43 -1.26 -4.91 118.68 123.83 3k6f s LEU 65 Ca 0.48 -0.83 -0.00 0.00 -1.03 0.00 0.00 54.13 52.74 3k6f s LEU 65 Cb -0.23 -1.34 0.03 0.00 0.03 0.00 0.00 46.19 44.68 3k6f s LEU 65 CO 0.29 0.07 -0.09 -0.62 0.23 0.00 0.00 176.35 176.22 3k6f s ASP 66 N -3.18 2.45 0.42 2.29 -1.08 -1.26 -0.39 116.67 115.91 3k6f s ASP 66 Ca 0.27 -0.42 0.11 0.00 -0.52 0.00 0.00 52.55 51.99 3k6f s ASP 66 Cb -0.07 -0.96 0.95 0.00 -1.46 0.00 0.00 42.92 41.38 3k6f s ASP 66 CO 0.15 -0.11 1.99 -0.09 0.52 0.00 0.00 175.17 177.63 3k6f h ARG 67 N 8.13 0.48 0.00 4.34 2.43 -1.85 -0.93 114.38 126.98 3k6f h ARG 67 Ca -0.31 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 58.83 3k6f h ARG 67 Cb 1.13 -0.11 0.00 0.00 -0.42 0.00 0.00 29.97 30.57 3k6f h ARG 67 CO 0.44 0.32 0.00 0.93 -1.51 0.00 0.00 179.97 180.15 3k6f h GLU 68 N 0.49 0.00 0.00 0.20 4.39 -1.95 -2.97 114.58 114.74 3k6f h GLU 68 Ca 0.26 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.96 3k6f h GLU 68 Cb 0.37 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.02 3k6f h GLU 68 CO -0.07 0.00 -0.26 1.15 -1.16 0.00 0.00 179.01 178.66 3k6f h THR 69 N 0.00 0.01 -3.45 1.13 2.02 -1.60 -3.47 112.91 107.55 3k6f h THR 69 Ca 0.00 -1.01 -0.34 0.00 0.77 0.00 0.00 66.41 65.83 3k6f h THR 69 Cb 0.43 0.01 -0.35 0.00 -1.74 0.00 0.00 68.15 66.50 3k6f h THR 69 CO 0.00 0.00 -0.74 -0.63 0.37 0.00 0.00 175.52 174.52 3k6f s ILE 70 N -1.91 0.06 -0.13 3.11 1.01 -1.07 -5.05 121.20 117.22 3k6f s ILE 70 Ca -0.08 0.20 0.19 0.00 0.00 0.00 0.00 60.65 60.96 3k6f s ILE 70 Cb 0.01 -0.21 -0.19 0.00 0.01 0.00 0.00 42.46 42.07 3k6f s ILE 70 CO 0.12 0.14 0.61 0.00 0.00 0.00 0.00 174.94 175.81 3k6f n ALA 71 N 4.47 2.15 -3.24 9.38 0.00 -1.12 -4.29 120.51 127.86 3k6f n ALA 71 Ca -0.21 -0.66 -0.13 0.00 0.00 0.00 0.00 53.44 52.45 3k6f n ALA 71 Cb 0.50 -0.77 -0.10 0.00 0.00 0.00 0.00 19.45 19.09 3k6f n ALA 71 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.50 177.42 3k6f s THR 72 N -3.05 0.02 -0.04 0.00 -1.32 -1.26 -0.67 115.64 109.32 3k6f s THR 72 Ca -0.05 -0.19 0.07 0.00 -1.21 0.00 0.00 61.69 60.30 3k6f s THR 72 Cb 0.10 -0.54 -0.02 0.00 -1.51 0.00 0.00 72.50 70.53 3k6f s THR 72 CO 0.84 -0.11 -0.24 -0.31 -2.21 0.00 0.00 174.62 172.59 3k6f s TYR 73 N -0.43 2.42 -0.47 9.09 1.51 -0.45 -4.99 117.35 124.02 3k6f s TYR 73 Ca -0.06 -0.55 -0.10 0.00 -1.01 0.00 0.00 57.07 55.35 3k6f s TYR 73 Cb -0.04 -1.56 0.11 0.00 -0.11 0.00 0.00 41.96 40.37 3k6f s TYR 73 CO 0.02 -0.11 0.35 -1.14 -1.11 0.00 0.00 175.55 173.57 3k6f s GLN 74 N -0.40 2.56 0.59 -0.62 0.74 -1.26 -1.31 119.66 119.95 3k6f s GLN 74 Ca 0.04 -1.70 0.01 0.00 0.05 0.00 0.00 55.36 53.75 3k6f s GLN 74 Cb -0.12 -3.95 0.05 0.00 1.10 0.00 0.00 33.01 30.09 3k6f s GLN 74 CO 0.01 -1.17 0.82 -0.51 -0.55 0.00 0.00 175.29 173.89 3k6f s LEU 75 N 1.40 3.21 -0.02 3.68 1.43 -0.29 -4.37 118.68 123.72 3k6f s LEU 75 Ca 0.05 -0.10 0.03 0.00 -1.03 0.00 0.00 54.13 53.07 3k6f s LEU 75 Cb -0.26 -2.66 -0.00 0.00 0.03 0.00 0.00 46.19 43.30 3k6f s LEU 75 CO 0.00 -1.29 -0.09 -0.31 0.23 0.00 0.00 176.35 174.89 3k6f s TYR 76 N -2.84 0.93 0.01 0.29 1.51 -0.39 -0.40 117.35 116.47 3k6f s TYR 76 Ca 0.59 -0.21 0.05 0.00 -1.01 0.00 0.00 57.07 56.49 3k6f s TYR 76 Cb -0.09 -0.64 -0.02 0.00 -0.11 0.00 0.00 41.96 41.10 3k6f s TYR 76 CO 0.40 -0.07 -0.17 0.54 -1.11 0.00 0.00 175.55 175.14 3k6f s VAL 77 N 0.05 1.31 0.14 0.71 0.11 -0.35 -0.94 120.40 121.43 3k6f s VAL 77 Ca -0.01 -0.88 0.01 0.00 -2.93 0.00 0.00 61.98 58.17 3k6f s VAL 77 Cb -0.07 -1.13 -0.04 0.00 -1.53 0.00 0.00 36.38 33.61 3k6f s VAL 77 CO 0.00 0.23 -0.00 -1.83 -3.33 0.00 0.00 175.10 170.17 3k6f s GLU 78 N -0.76 0.97 0.04 1.54 -1.05 -0.59 -0.98 118.70 117.87 3k6f s GLU 78 Ca 0.05 -1.44 0.03 0.00 -0.15 0.00 0.00 54.97 53.46 3k6f s GLU 78 Cb -0.07 -0.10 -0.04 0.00 -0.44 0.00 0.00 34.13 33.48 3k6f s GLU 78 CO 0.00 -0.13 0.00 0.95 0.95 0.00 0.00 175.26 177.04 3k6f s THR 79 N -3.76 4.11 0.18 1.83 -4.23 -0.48 -1.07 115.64 112.23 3k6f s THR 79 Ca 0.20 -0.77 0.01 0.00 -1.18 0.00 0.00 61.69 59.96 3k6f s THR 79 Cb 0.06 -2.89 -0.05 0.00 1.34 0.00 0.00 72.50 70.96 3k6f s THR 79 CO 0.00 0.26 0.02 0.42 -0.54 0.00 0.00 174.62 174.78 3k6f s THR 80 N -1.19 0.60 0.87 3.99 -4.23 0.95 0.34 115.64 116.97 3k6f s THR 80 Ca 0.23 -1.98 -0.11 0.00 -1.18 0.00 0.00 61.69 58.65 3k6f s THR 80 Cb -0.12 -2.18 0.19 0.00 1.34 0.00 0.00 72.50 71.74 3k6f s THR 80 CO 0.14 -0.41 1.18 -0.90 -0.54 0.00 0.00 174.62 174.09 3k6f n ASP 81 N -0.25 0.44 -0.08 3.99 5.68 -0.13 -0.89 116.55 125.31 3k6f n ASP 81 Ca -0.06 -1.64 0.06 0.00 -0.50 0.00 0.00 54.79 52.65 3k6f n ASP 81 Cb 0.64 -0.87 0.40 0.00 -1.14 0.00 0.00 41.12 40.15 3k6f n ASP 81 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3k6f h ALA 82 N -1.46 1.75 0.00 2.12 0.00 -1.91 -0.70 119.26 119.06 3k6f h ALA 82 Ca -0.38 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.50 3k6f h ALA 82 Cb 1.14 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.76 3k6f h ALA 82 CO 0.30 0.19 0.00 1.03 0.00 0.00 0.00 179.25 180.77 3k6f h SER 83 N 0.62 0.00 0.00 0.00 0.87 -1.95 -3.46 113.55 109.63 3k6f h SER 83 Ca 0.23 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.79 3k6f h SER 83 Cb 0.14 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.10 3k6f h SER 83 CO -0.06 0.00 0.00 0.61 -0.53 0.00 0.00 176.83 176.85 3k6f n GLY 84 N -0.24 0.43 3.71 5.77 0.00 -0.27 -5.06 105.19 109.53 3k6f n GLY 84 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 3k6f n GLY 84 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3k6f s LYS 85 N -0.81 4.31 0.21 1.61 2.20 -1.26 -4.71 119.74 121.28 3k6f s LYS 85 Ca 0.00 2.09 -0.31 0.00 -0.36 0.00 0.00 55.97 57.40 3k6f s LYS 85 Cb 0.00 -3.26 -0.10 0.00 -1.51 0.00 0.00 37.83 32.96 3k6f s LYS 85 CO 0.00 -0.46 1.46 0.99 -0.36 0.00 0.00 175.35 176.98 3k6f s THR 86 N 1.19 2.73 -0.24 3.43 2.01 -1.26 -0.96 115.64 122.54 3k6f s THR 86 Ca 0.65 0.58 -0.09 0.00 0.31 0.00 0.00 61.69 63.14 3k6f s THR 86 Cb -0.37 -3.37 -0.12 0.00 0.01 0.00 0.00 72.50 68.65 3k6f s THR 86 CO 0.30 0.08 -0.29 0.18 -0.69 0.00 0.00 174.62 174.20 3k6f n LEU 87 N 2.91 2.03 -4.11 4.42 4.77 0.15 -4.88 117.00 122.31 3k6f n LEU 87 Ca 0.09 0.20 -0.15 0.00 -0.03 0.00 0.00 56.01 56.11 3k6f n LEU 87 Cb 0.40 -0.74 -0.12 0.00 -2.33 0.00 0.00 43.42 40.63 3k6f n LEU 87 CO 0.60 0.60 -0.43 -1.61 -1.33 0.00 0.00 177.39 175.23 3k6f s GLU 88 N -2.45 0.65 1.09 3.23 2.02 -1.07 -4.96 118.70 117.20 3k6f s GLU 88 Ca -0.33 -0.82 0.00 0.00 0.02 0.00 0.00 54.97 53.83 3k6f s GLU 88 Cb 0.12 -0.53 0.00 0.00 0.10 0.00 0.00 34.13 33.82 3k6f s GLU 88 CO 0.45 0.11 0.00 0.41 0.02 0.00 0.00 175.26 176.25 3k6f n GLY 89 N 1.44 -1.82 3.77 -1.39 0.00 -1.26 -1.39 105.19 104.55 3k6f n GLY 89 Ca -0.22 -1.54 -0.37 0.00 0.00 0.00 0.00 46.02 43.89 3k6f n GLY 89 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3k6f s PRO 90 N 0.00 3.84 0.08 1.61 0.02 -1.26 -4.96 135.00 134.33 3k6f s PRO 90 Ca 0.00 1.70 0.08 0.00 0.02 0.00 0.00 61.00 62.80 3k6f s PRO 90 Cb 0.00 -2.42 -0.03 0.00 0.02 0.00 0.00 34.50 32.07 3k6f s PRO 90 CO 0.00 -0.46 -0.21 0.14 -0.33 0.00 0.00 177.00 176.14 3k6f s VAL 91 N -1.59 1.71 0.46 3.83 -7.23 -0.16 -4.90 120.40 112.52 3k6f s VAL 91 Ca 0.62 -1.40 -0.24 0.00 -1.81 0.00 0.00 61.98 59.16 3k6f s VAL 91 Cb -0.27 -1.52 -0.07 0.00 0.56 0.00 0.00 36.38 35.08 3k6f s VAL 91 CO 0.32 0.06 1.25 -2.84 -0.31 0.00 0.00 175.10 173.58 3k6f s PRO 92 N -1.60 3.68 -0.06 4.82 0.02 -1.26 -1.22 135.00 139.39 3k6f s PRO 92 Ca 0.07 1.98 -0.01 0.00 0.02 0.00 0.00 61.00 63.06 3k6f s PRO 92 Cb -0.09 -2.48 0.03 0.00 0.02 0.00 0.00 34.50 31.98 3k6f s PRO 92 CO 0.03 -0.67 0.02 -1.17 -0.33 0.00 0.00 177.00 174.88 3k6f s LEU 93 N -2.96 0.51 -0.07 -5.54 2.96 0.47 -4.86 118.68 109.18 3k6f s LEU 93 Ca 0.63 -0.03 -0.05 0.00 -0.22 0.00 0.00 54.13 54.47 3k6f s LEU 93 Cb -0.34 -0.33 -0.04 0.00 0.50 0.00 0.00 46.19 45.98 3k6f s LEU 93 CO 0.42 -0.20 0.15 -1.61 -1.32 0.00 0.00 176.35 173.78 3k6f s GLU 94 N 1.94 3.41 -0.05 1.98 0.41 -1.26 -1.14 118.70 123.99 3k6f s GLU 94 Ca 0.03 -0.23 0.03 0.00 -0.41 0.00 0.00 54.97 54.40 3k6f s GLU 94 Cb -0.12 -3.13 0.00 0.00 -1.78 0.00 0.00 34.13 29.10 3k6f s GLU 94 CO -0.04 0.73 -0.15 0.08 -0.49 0.00 0.00 175.26 175.39 3k6f s VAL 95 N -1.14 1.27 -0.09 2.63 1.01 -0.43 -0.27 120.40 123.38 3k6f s VAL 95 Ca 0.20 -0.60 0.04 0.00 0.00 0.00 0.00 61.98 61.61 3k6f s VAL 95 Cb -0.12 -1.11 -0.01 0.00 0.00 0.00 0.00 36.38 35.14 3k6f s VAL 95 CO 0.10 0.37 -0.22 -0.63 0.00 0.00 0.00 175.10 174.72 3k6f s ILE 96 N 0.24 2.24 -0.32 2.22 1.01 0.31 -1.34 121.20 125.56 3k6f s ILE 96 Ca -0.07 -0.97 -0.19 0.00 0.00 0.00 0.00 60.65 59.42 3k6f s ILE 96 Cb -0.12 -1.86 -0.01 0.00 0.01 0.00 0.00 42.46 40.48 3k6f s ILE 96 CO 0.03 0.56 0.59 -0.69 0.00 0.00 0.00 174.94 175.42 3k6f s VAL 97 N 0.15 4.97 -0.17 2.92 1.01 0.15 -1.38 120.40 128.04 3k6f s VAL 97 Ca -0.12 0.69 -0.13 0.00 0.00 0.00 0.00 61.98 62.42 3k6f s VAL 97 Cb -0.16 -3.98 -0.05 0.00 0.00 0.00 0.00 36.38 32.19 3k6f s VAL 97 CO 0.07 -0.16 0.26 -0.63 0.00 0.00 0.00 175.10 174.64 3k6f s ILE 98 N 2.53 5.32 -2.91 2.22 -1.09 0.82 -4.72 121.20 123.38 3k6f s ILE 98 Ca 0.23 0.48 0.25 0.00 -2.23 0.00 0.00 60.65 59.37 3k6f s ILE 98 Cb -0.15 -3.60 0.25 0.00 -1.58 0.00 0.00 42.46 37.38 3k6f s ILE 98 CO 0.12 0.39 1.35 -0.67 -1.23 0.00 0.00 174.94 174.90