#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 -0.10 3.72 0.23 0.00 -1.26 -4.93 105.19 102.84 3k6f n GLY 1 Ca 0.00 -1.58 -0.42 0.00 0.00 0.00 0.00 46.02 44.02 3k6f n GLY 1 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3k6f n ILE 2 N 0.30 0.02 -4.04 -0.61 5.41 -1.26 -4.47 119.36 114.71 3k6f n ILE 2 Ca 0.00 -0.00 -0.14 0.00 1.00 0.00 0.00 62.75 63.61 3k6f n ILE 2 Cb 0.00 -2.01 -0.14 0.00 -0.71 0.00 0.00 39.64 36.78 3k6f n ILE 2 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 3k6f s VAL 3 N 1.25 0.24 -0.24 1.39 0.11 0.49 -5.01 120.40 118.63 3k6f s VAL 3 Ca 0.75 -0.16 -0.08 0.00 -2.93 0.00 0.00 61.98 59.56 3k6f s VAL 3 Cb -0.50 -0.21 0.10 0.00 -1.53 0.00 0.00 36.38 34.24 3k6f s VAL 3 CO 0.32 0.05 0.52 0.54 -3.33 0.00 0.00 175.10 173.20 3k6f s VAL 4 N -0.12 -0.75 0.59 2.04 0.11 -1.26 -1.26 120.40 119.75 3k6f s VAL 4 Ca 0.01 0.09 -0.19 0.00 -2.93 0.00 0.00 61.98 58.96 3k6f s VAL 4 Cb -0.01 -0.81 -0.04 0.00 -1.53 0.00 0.00 36.38 33.99 3k6f s VAL 4 CO -0.00 0.04 1.23 -0.44 -3.33 0.00 0.00 175.10 172.59 3k6f s SER 5 N 2.66 5.19 0.33 3.54 0.01 -1.26 -4.92 113.70 119.24 3k6f s SER 5 Ca -0.04 2.44 -0.28 0.00 1.31 0.00 0.00 55.95 59.38 3k6f s SER 5 Cb -0.12 -2.60 -0.13 0.00 0.21 0.00 0.00 66.02 63.38 3k6f s SER 5 CO -0.15 -1.60 1.26 -2.65 0.41 0.00 0.00 173.24 170.51 3k6f n PRO 6 N -1.52 2.03 -3.48 12.44 -0.02 -1.26 -4.86 135.00 138.33 3k6f n PRO 6 Ca 0.13 0.71 -0.37 0.00 -2.02 0.00 0.00 63.50 61.95 3k6f n PRO 6 Cb 0.49 -2.27 -0.08 0.00 -0.02 0.00 0.00 33.50 31.63 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 -1.05 5.26 -0.18 4.25 1.01 0.49 -4.99 121.20 125.99 3k6f s ILE 7 Ca 0.56 0.58 -0.05 0.00 0.00 0.00 0.00 60.65 61.75 3k6f s ILE 7 Cb -0.59 -3.66 -0.03 0.00 0.01 0.00 0.00 42.46 38.19 3k6f s ILE 7 CO 0.62 0.32 -0.01 -0.76 0.00 0.00 0.00 174.94 175.11 3k6f s LEU 8 N 0.93 3.33 -0.11 2.97 1.43 -1.26 -0.13 118.68 125.83 3k6f s LEU 8 Ca 0.17 -0.13 0.01 0.00 -1.03 0.00 0.00 54.13 53.15 3k6f s LEU 8 Cb -0.14 -1.82 0.02 0.00 0.03 0.00 0.00 46.19 44.27 3k6f s LEU 8 CO 0.06 0.13 -0.14 -0.63 0.23 0.00 0.00 176.35 176.00 3k6f s ILE 9 N 0.60 1.45 0.27 -0.59 1.01 -0.06 -4.97 121.20 118.91 3k6f s ILE 9 Ca -0.01 -0.60 -0.30 0.00 0.00 0.00 0.00 60.65 59.74 3k6f s ILE 9 Cb -0.14 -1.34 -0.10 0.00 0.01 0.00 0.00 42.46 40.89 3k6f s ILE 9 CO 0.02 0.43 1.43 -2.84 0.00 0.00 0.00 174.94 173.98 3k6f s PRO 10 N 1.11 4.26 0.72 2.79 0.02 -1.26 -0.25 135.00 142.40 3k6f s PRO 10 Ca -0.04 2.32 -0.13 0.00 0.02 0.00 0.00 61.00 63.17 3k6f s PRO 10 Cb -0.14 -3.09 0.03 0.00 0.02 0.00 0.00 34.50 31.32 3k6f s PRO 10 CO -0.03 -0.40 1.10 -1.83 -0.33 0.00 0.00 177.00 175.51 3k6f s GLU 11 N -0.75 2.47 -1.18 5.54 -1.05 -0.76 -3.86 118.70 119.12 3k6f s GLU 11 Ca 0.57 1.29 -0.01 0.00 -0.15 0.00 0.00 54.97 56.67 3k6f s GLU 11 Cb -0.42 -1.92 0.00 0.00 -0.44 0.00 0.00 34.13 31.35 3k6f s GLU 11 CO 0.47 -1.49 0.12 0.09 0.95 0.00 0.00 175.26 175.39 3k6f n ASN 12 N -3.03 -4.47 -4.69 0.83 5.03 0.13 -4.94 115.26 104.12 3k6f n ASN 12 Ca 0.10 -0.07 -0.31 0.00 0.87 0.00 0.00 54.58 55.17 3k6f n ASN 12 Cb 0.52 -3.54 0.15 0.00 -1.02 0.00 0.00 39.78 35.89 3k6f n ASN 12 CO 0.00 0.00 0.00 -1.10 -1.83 0.00 0.00 177.26 174.33 3k6f s GLN 13 N -4.89 1.23 0.28 3.52 -0.21 -1.25 -4.98 119.66 113.36 3k6f s GLN 13 Ca 0.06 1.57 0.03 0.00 0.02 0.00 0.00 55.36 57.04 3k6f s GLN 13 Cb -0.03 -1.75 -0.06 0.00 1.00 0.00 0.00 33.01 32.18 3k6f s GLN 13 CO 0.07 -2.48 0.05 1.03 -2.12 0.00 0.00 175.29 171.85 3k6f s ARG 14 N -4.56 1.50 0.68 2.91 0.52 -1.26 -4.43 118.95 114.31 3k6f s ARG 14 Ca 0.68 -1.81 -0.17 0.00 -0.52 0.00 0.00 55.73 53.91 3k6f s ARG 14 Cb -0.24 -0.62 -0.00 0.00 0.52 0.00 0.00 34.95 34.61 3k6f s ARG 14 CO 0.56 -0.20 1.12 1.04 0.02 0.00 0.00 175.30 177.84 3k6f n GLN 15 N -0.55 0.78 -2.85 3.54 1.13 -1.26 -4.58 117.38 113.59 3k6f n GLN 15 Ca -0.02 0.32 -0.33 0.00 -1.94 0.00 0.00 57.00 55.03 3k6f n GLN 15 Cb 0.66 -2.36 -0.07 0.00 0.11 0.00 0.00 30.24 28.58 3k6f n GLN 15 CO 0.00 0.00 0.00 -1.25 -1.44 0.00 0.00 177.06 174.37 3k6f s PRO 16 N -3.32 4.19 0.27 -1.09 0.04 -1.26 -5.21 135.00 128.62 3k6f s PRO 16 Ca 0.78 1.05 0.10 0.00 0.04 0.00 0.00 61.00 62.97 3k6f s PRO 16 Cb -0.37 -2.21 -0.05 0.00 0.04 0.00 0.00 34.50 31.91 3k6f s PRO 16 CO 0.46 -0.01 -0.15 -0.06 0.04 0.00 0.00 177.00 177.27 3k6f s PHE 17 N -2.17 2.13 0.80 0.56 0.40 -1.26 -4.59 117.98 113.85 3k6f s PHE 17 Ca 0.61 -0.46 -0.11 0.00 -0.60 0.00 0.00 56.93 56.37 3k6f s PHE 17 Cb -0.09 -1.02 0.07 0.00 0.51 0.00 0.00 43.02 42.49 3k6f s PHE 17 CO 0.14 0.56 1.09 -2.14 0.70 0.00 0.00 175.22 175.58 3k6f s PRO 18 N -3.58 2.04 -0.07 0.24 0.02 -1.26 -5.09 135.00 127.30 3k6f s PRO 18 Ca 0.28 0.70 0.04 0.00 0.02 0.00 0.00 61.00 62.05 3k6f s PRO 18 Cb -0.02 -1.91 -0.00 0.00 0.02 0.00 0.00 34.50 32.59 3k6f s PRO 18 CO 0.13 -1.66 -0.21 1.03 -0.33 0.00 0.00 177.00 175.96 3k6f s ARG 19 N -5.11 2.33 0.11 5.54 0.52 -0.14 -4.93 118.95 117.27 3k6f s ARG 19 Ca 0.61 -0.74 -0.31 0.00 -0.52 0.00 0.00 55.73 54.77 3k6f s ARG 19 Cb -0.15 -1.90 -0.08 0.00 0.52 0.00 0.00 34.95 33.34 3k6f s ARG 19 CO 0.55 0.24 1.39 -0.51 0.02 0.00 0.00 175.30 176.98 3k6f s ASP 20 N 0.15 6.83 0.00 0.23 -0.00 -1.26 -1.07 116.67 121.54 3k6f s ASP 20 Ca -0.09 2.32 0.00 0.00 -0.00 0.00 0.00 52.55 54.77 3k6f s ASP 20 Cb -0.14 -2.59 0.00 0.00 -0.00 0.00 0.00 42.92 40.19 3k6f s ASP 20 CO 0.05 -0.66 0.00 1.33 -0.00 0.00 0.00 175.17 175.89 3k6f n VAL 21 N 3.98 0.00 -3.69 -1.27 0.24 0.61 -4.94 118.33 113.27 3k6f n VAL 21 Ca 0.12 -0.24 -0.06 0.00 -2.04 0.00 0.00 64.34 62.12 3k6f n VAL 21 Cb 0.42 0.86 0.02 0.00 -1.47 0.00 0.00 33.84 33.68 3k6f n VAL 21 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3k6f n GLY 22 N 0.76 1.05 3.19 7.63 0.00 -0.85 -4.54 105.19 112.42 3k6f n GLY 22 Ca 0.00 -1.18 -0.11 0.00 0.00 0.00 0.00 46.02 44.74 3k6f n GLY 22 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3k6f s LYS 23 N -2.06 0.30 -0.12 1.61 2.20 -1.26 -0.94 119.74 119.46 3k6f s LYS 23 Ca 0.14 0.81 -0.19 0.00 -0.36 0.00 0.00 55.97 56.37 3k6f s LYS 23 Cb -0.03 0.06 -0.04 0.00 -1.51 0.00 0.00 37.83 36.31 3k6f s LYS 23 CO 0.08 -0.21 0.53 0.08 -0.36 0.00 0.00 175.35 175.48 3k6f s VAL 24 N 1.90 5.14 -0.10 4.02 1.01 0.12 -4.55 120.40 127.95 3k6f s VAL 24 Ca -0.05 1.06 -0.00 0.00 0.00 0.00 0.00 61.98 62.99 3k6f s VAL 24 Cb -0.10 -3.87 -0.03 0.00 0.00 0.00 0.00 36.38 32.38 3k6f s VAL 24 CO -0.11 0.28 -0.08 -0.69 0.00 0.00 0.00 175.10 174.50 3k6f s VAL 25 N 0.83 3.56 -0.41 2.92 1.01 -0.39 -4.43 120.40 123.49 3k6f s VAL 25 Ca 0.28 -0.51 0.04 0.00 0.00 0.00 0.00 61.98 61.79 3k6f s VAL 25 Cb -0.16 -2.48 0.17 0.00 0.00 0.00 0.00 36.38 33.91 3k6f s VAL 25 CO 0.12 0.56 0.42 -0.62 0.00 0.00 0.00 175.10 175.58 3k6f s ASP 26 N -0.35 0.83 0.38 3.32 -1.08 -1.26 -0.38 116.67 118.13 3k6f s ASP 26 Ca 0.05 -2.17 0.06 0.00 -0.52 0.00 0.00 52.55 49.96 3k6f s ASP 26 Cb -0.12 0.42 0.77 0.00 -1.46 0.00 0.00 42.92 42.53 3k6f s ASP 26 CO 0.02 -0.19 2.00 0.77 0.52 0.00 0.00 175.17 178.30 3k6f h SER 27 N 6.15 0.61 -0.71 -0.34 4.64 -1.92 -2.57 113.55 119.40 3k6f h SER 27 Ca 0.13 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.44 3k6f h SER 27 Cb 1.01 -0.14 0.00 0.00 -0.31 0.00 0.00 62.40 62.96 3k6f h SER 27 CO 0.22 0.42 0.00 -0.90 -0.87 0.00 0.00 176.83 175.70 3k6f n ASP 28 N -4.47 4.30 -4.72 4.97 5.68 -1.26 -4.65 116.55 116.41 3k6f n ASP 28 Ca 0.07 -2.17 -0.39 0.00 -0.50 0.00 0.00 54.79 51.80 3k6f n ASP 28 Cb 0.14 -0.53 0.04 0.00 -1.14 0.00 0.00 41.12 39.63 3k6f n ASP 28 CO 0.00 0.00 0.00 -2.11 -1.33 0.00 0.00 177.20 173.76 3k6f n ARG 29 N 1.48 1.57 -2.04 0.11 1.85 -0.97 -4.84 116.66 113.83 3k6f n ARG 29 Ca 0.25 0.58 -0.40 0.00 -1.00 0.00 0.00 57.85 57.28 3k6f n ARG 29 Cb 0.73 -2.49 -0.01 0.00 -1.05 0.00 0.00 32.46 29.64 3k6f n ARG 29 CO 0.00 0.00 0.00 -2.14 -0.01 0.00 0.00 177.63 175.48 3k6f s PRO 30 N -2.80 4.19 0.21 2.89 0.02 -1.26 -4.94 135.00 133.31 3k6f s PRO 30 Ca 0.71 2.26 -0.32 0.00 0.02 0.00 0.00 61.00 63.68 3k6f s PRO 30 Cb -0.43 -2.95 -0.12 0.00 0.02 0.00 0.00 34.50 31.02 3k6f s PRO 30 CO 0.49 -0.35 1.71 -2.00 -0.33 0.00 0.00 177.00 176.53 3k6f s GLU 31 N -1.99 4.13 0.00 5.54 2.56 -1.26 -1.59 118.70 126.09 3k6f s GLU 31 Ca 0.52 2.60 0.00 0.00 0.00 0.00 0.00 54.97 58.09 3k6f s GLU 31 Cb -0.40 -3.07 0.00 0.00 2.00 0.00 0.00 34.13 32.65 3k6f s GLU 31 CO 0.53 -0.74 0.00 0.41 -0.56 0.00 0.00 175.26 174.90 3k6f n GLY 32 N 3.86 2.68 3.86 -1.50 0.00 -1.26 -5.06 105.19 107.77 3k6f n GLY 32 Ca 0.15 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.87 3k6f n GLY 32 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3k6f s SER 33 N -1.28 5.71 0.02 1.61 1.04 -0.62 -3.89 113.70 116.29 3k6f s SER 33 Ca 0.00 1.39 0.03 0.00 0.48 0.00 0.00 55.95 57.85 3k6f s SER 33 Cb 0.00 -2.32 -0.02 0.00 0.10 0.00 0.00 66.02 63.79 3k6f s SER 33 CO 0.00 -1.20 -0.09 -0.54 0.98 0.00 0.00 173.24 172.38 3k6f s LYS 34 N -5.19 0.66 0.25 4.02 -0.14 -0.81 -4.90 119.74 113.63 3k6f s LYS 34 Ca 0.57 -0.55 -0.24 0.00 -1.36 0.00 0.00 55.97 54.40 3k6f s LYS 34 Cb -0.12 -0.59 -0.09 0.00 -1.68 0.00 0.00 37.83 35.36 3k6f s LYS 34 CO 0.54 0.14 0.82 -0.06 -0.76 0.00 0.00 175.35 176.04 3k6f s PHE 35 N -0.72 3.74 -0.01 3.18 0.08 0.01 -0.49 117.98 123.77 3k6f s PHE 35 Ca -0.01 1.61 0.00 0.00 0.12 0.00 0.00 56.93 58.65 3k6f s PHE 35 Cb -0.06 -2.78 0.01 0.00 -0.57 0.00 0.00 43.02 39.62 3k6f s PHE 35 CO 0.00 0.34 0.00 0.50 -0.10 0.00 0.00 175.22 175.97 3k6f s ARG 36 N -1.79 0.06 0.11 0.44 3.52 -0.42 -4.37 118.95 116.51 3k6f s ARG 36 Ca 0.44 0.05 -0.01 0.00 -0.13 0.00 0.00 55.73 56.08 3k6f s ARG 36 Cb -0.19 -0.17 -0.04 0.00 -1.56 0.00 0.00 34.95 32.99 3k6f s ARG 36 CO 0.24 -0.06 0.28 -0.51 -0.81 0.00 0.00 175.30 174.44 3k6f s LEU 37 N 0.43 4.32 0.14 -0.88 1.02 -1.26 -1.18 118.68 121.26 3k6f s LEU 37 Ca -0.04 0.36 -0.08 0.00 0.02 0.00 0.00 54.13 54.39 3k6f s LEU 37 Cb -0.06 -3.07 -0.01 0.00 0.02 0.00 0.00 46.19 43.08 3k6f s LEU 37 CO -0.01 0.10 0.24 0.42 0.02 0.00 0.00 176.35 177.12 3k6f s THR 38 N -1.62 0.09 0.00 5.49 -4.23 -0.31 -4.83 115.64 110.23 3k6f s THR 38 Ca 0.37 -1.35 0.00 0.00 -1.18 0.00 0.00 61.69 59.52 3k6f s THR 38 Cb -0.12 -1.70 0.00 0.00 1.34 0.00 0.00 72.50 72.01 3k6f s THR 38 CO 0.27 -0.41 0.00 0.61 -0.54 0.00 0.00 174.62 174.55 3k6f n GLY 39 N -0.16 -0.45 3.74 3.99 0.00 -1.26 -0.93 105.19 110.11 3k6f n GLY 39 Ca -0.09 -2.25 -0.42 0.00 0.00 0.00 0.00 46.02 43.26 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 -0.40 4.19 0.00 1.61 -2.85 -1.26 -0.90 119.74 120.13 3k6f s LYS 40 Ca 0.00 2.44 0.00 0.00 -1.00 0.00 0.00 55.97 57.41 3k6f s LYS 40 Cb 0.00 -3.09 0.00 0.00 -2.06 0.00 0.00 37.83 32.68 3k6f s LYS 40 CO 0.00 -0.58 0.00 0.41 0.10 0.00 0.00 175.35 175.28 3k6f n GLY 41 N 2.86 1.04 0.04 0.59 0.00 -0.41 -4.62 105.19 104.68 3k6f n GLY 41 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 -2.00 0.00 0.03 1.61 0.31 -0.08 -0.18 118.33 118.02 3k6f n VAL 42 Ca 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 64.34 64.40 3k6f n VAL 42 Cb 0.00 -0.38 0.15 0.00 -0.91 0.00 0.00 33.84 32.70 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 -1.04 2.82 -4.33 4.52 5.68 -0.77 -0.65 116.55 122.77 3k6f n ASP 43 Ca 0.00 -1.86 -0.23 0.00 -0.50 0.00 0.00 54.79 52.19 3k6f n ASP 43 Cb 0.00 -0.19 -0.12 0.00 -1.14 0.00 0.00 41.12 39.67 3k6f n ASP 43 CO 0.00 0.00 0.00 -1.10 -1.33 0.00 0.00 177.20 174.77 3k6f s GLN 44 N -1.04 1.27 0.29 0.11 -0.21 -0.94 -4.92 119.66 114.22 3k6f s GLN 44 Ca 0.24 -1.35 -0.30 0.00 0.02 0.00 0.00 55.36 53.97 3k6f s GLN 44 Cb 0.14 -1.44 -0.13 0.00 1.00 0.00 0.00 33.01 32.58 3k6f s GLN 44 CO 0.19 0.31 1.42 -0.25 -2.12 0.00 0.00 175.29 174.83 3k6f n ASP 45 N 0.53 3.04 -4.61 5.90 8.00 -1.26 -1.28 116.55 126.87 3k6f n ASP 45 Ca -0.15 1.17 -0.43 0.00 0.71 0.00 0.00 54.79 56.09 3k6f n ASP 45 Cb 0.56 -1.49 -0.03 0.00 -0.02 0.00 0.00 41.12 40.14 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 -0.94 3.84 0.57 -0.24 0.04 -1.26 -3.85 135.00 133.16 3k6f s PRO 46 Ca 0.63 0.68 -0.20 0.00 0.04 0.00 0.00 61.00 62.15 3k6f s PRO 46 Cb -0.58 -3.83 -0.04 0.00 0.04 0.00 0.00 34.50 30.09 3k6f s PRO 46 CO 0.54 -1.10 1.27 0.15 0.04 0.00 0.00 177.00 177.90 3k6f s LYS 47 N 3.86 3.03 -1.17 4.56 1.02 -1.13 -3.39 119.74 126.53 3k6f s LYS 47 Ca 0.43 2.00 0.00 0.00 0.02 0.00 0.00 55.97 58.42 3k6f s LYS 47 Cb -0.10 -2.07 0.00 0.00 -0.52 0.00 0.00 37.83 35.14 3k6f s LYS 47 CO 0.23 -1.21 0.00 0.41 -0.92 0.00 0.00 175.35 173.86 3k6f n GLY 48 N 0.66 0.03 0.14 -3.33 0.00 0.18 -4.84 105.19 98.02 3k6f n GLY 48 Ca 0.12 -0.34 -0.22 0.00 0.00 0.00 0.00 46.02 45.58 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 0.84 -3.82 2.61 2.02 -0.62 -3.43 112.91 110.51 3k6f h THR 49 Ca -0.31 -2.48 -0.68 0.00 0.77 0.00 0.00 66.41 63.72 3k6f h THR 49 Cb 1.18 2.68 -0.20 0.00 -1.74 0.00 0.00 68.15 70.07 3k6f h THR 49 CO 0.37 0.87 -0.78 -0.36 0.37 0.00 0.00 175.52 175.99 3k6f s PHE 50 N -2.57 2.61 0.12 3.16 0.40 -0.24 -1.36 117.98 120.10 3k6f s PHE 50 Ca -0.17 -0.22 0.05 0.00 -0.60 0.00 0.00 56.93 55.98 3k6f s PHE 50 Cb 0.06 -1.45 -0.04 0.00 0.51 0.00 0.00 43.02 42.10 3k6f s PHE 50 CO 0.83 0.32 -0.12 1.03 0.70 0.00 0.00 175.22 177.98 3k6f s ARG 51 N -1.69 0.99 -0.02 0.44 0.52 -0.33 -4.71 118.95 114.15 3k6f s ARG 51 Ca 0.17 -1.29 0.06 0.00 -0.52 0.00 0.00 55.73 54.15 3k6f s ARG 51 Cb -0.11 -0.72 -0.01 0.00 0.52 0.00 0.00 34.95 34.63 3k6f s ARG 51 CO 0.08 0.12 -0.21 -1.50 0.02 0.00 0.00 175.30 173.81 3k6f s ILE 52 N -2.59 1.66 -0.21 1.52 2.07 -1.26 -1.19 121.20 121.19 3k6f s ILE 52 Ca 0.10 -0.89 -0.29 0.00 -1.41 0.00 0.00 60.65 58.17 3k6f s ILE 52 Cb -0.02 -1.38 -0.03 0.00 0.13 0.00 0.00 42.46 41.16 3k6f s ILE 52 CO 0.02 0.47 1.58 0.21 -1.91 0.00 0.00 174.94 175.30 3k6f s ASN 53 N -0.42 6.46 0.58 4.50 3.04 0.29 -4.88 114.94 124.51 3k6f s ASN 53 Ca 0.06 1.65 0.28 0.00 0.04 0.00 0.00 52.86 54.89 3k6f s ASN 53 Cb -0.09 -2.53 1.65 0.00 -1.54 0.00 0.00 41.25 38.74 3k6f s ASN 53 CO -0.00 -1.19 2.13 1.05 -3.04 0.00 0.00 177.10 176.05 3k6f h GLU 54 N 10.38 0.00 0.00 0.43 4.11 -1.90 -1.05 114.58 126.55 3k6f h GLU 54 Ca -0.33 0.00 -0.09 0.00 0.07 0.00 0.00 59.36 59.01 3k6f h GLU 54 Cb 1.15 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.38 3k6f h GLU 54 CO 1.00 0.00 -2.02 0.09 0.07 0.00 0.00 179.01 178.15 3k6f n ASN 55 N -3.88 0.36 -0.00 3.06 3.02 -1.26 -0.81 115.26 115.75 3k6f n ASN 55 Ca 0.01 0.00 0.04 0.00 -0.03 0.00 0.00 54.58 54.60 3k6f n ASN 55 Cb 0.28 1.68 -0.06 0.00 -0.61 0.00 0.00 39.78 41.06 3k6f n ASN 55 CO 0.00 0.00 0.00 0.35 -2.62 0.00 0.00 177.26 174.99 3k6f n THR 56 N -2.33 0.00 -0.99 3.41 -2.24 -1.00 -4.98 114.28 106.14 3k6f n THR 56 Ca -0.11 -0.22 0.00 0.00 -2.27 0.00 0.00 64.05 61.46 3k6f n THR 56 Cb 0.68 0.46 0.00 0.00 -2.10 0.00 0.00 70.33 69.37 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 1.85 0.77 3.69 3.38 0.00 -0.43 -4.79 105.19 109.66 3k6f n GLY 57 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.57 6.70 -0.19 1.61 0.15 -1.26 0.16 113.70 118.30 3k6f s SER 58 Ca 0.00 2.34 -0.08 0.00 0.70 0.00 0.00 55.95 58.92 3k6f s SER 58 Cb 0.00 -2.56 -0.04 0.00 -1.71 0.00 0.00 66.02 61.71 3k6f s SER 58 CO 0.00 -0.81 0.07 -0.69 1.20 0.00 0.00 173.24 173.01 3k6f s VAL 59 N 2.43 4.75 0.18 4.45 1.01 -0.12 -0.55 120.40 132.56 3k6f s VAL 59 Ca 0.70 -0.04 0.08 0.00 0.00 0.00 0.00 61.98 62.71 3k6f s VAL 59 Cb -0.37 -3.16 -0.04 0.00 0.00 0.00 0.00 36.38 32.81 3k6f s VAL 59 CO 0.30 0.44 -0.15 -0.94 0.00 0.00 0.00 175.10 174.75 3k6f s SER 60 N 0.57 2.49 -0.00 3.32 1.04 -0.34 -0.28 113.70 120.49 3k6f s SER 60 Ca 0.03 -0.95 0.04 0.00 0.48 0.00 0.00 55.95 55.55 3k6f s SER 60 Cb -0.13 -0.13 -0.03 0.00 0.10 0.00 0.00 66.02 65.83 3k6f s SER 60 CO 0.01 -0.14 -0.09 0.54 0.98 0.00 0.00 173.24 174.54 3k6f s VAL 61 N -2.64 3.46 -2.12 5.02 0.11 -0.23 -1.18 120.40 122.81 3k6f s VAL 61 Ca 0.19 -0.81 0.22 0.00 -2.93 0.00 0.00 61.98 58.65 3k6f s VAL 61 Cb -0.02 -2.48 0.01 0.00 -1.53 0.00 0.00 36.38 32.36 3k6f s VAL 61 CO 0.06 0.42 1.09 0.35 -3.33 0.00 0.00 175.10 173.69 3k6f n THR 62 N 1.68 0.00 -3.82 5.04 -2.24 -0.47 -0.97 114.28 113.51 3k6f n THR 62 Ca -0.16 -0.29 -0.06 0.00 -2.27 0.00 0.00 64.05 61.27 3k6f n THR 62 Cb 0.52 1.28 -0.02 0.00 -2.10 0.00 0.00 70.33 70.02 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 -2.38 1.56 0.42 -0.78 1.70 -1.26 -4.74 118.95 113.47 3k6f s ARG 63 Ca 0.19 -0.87 -0.24 0.00 -0.47 0.00 0.00 55.73 54.34 3k6f s ARG 63 Cb 0.18 0.53 -0.08 0.00 -0.57 0.00 0.00 34.95 35.00 3k6f s ARG 63 CO 0.53 -0.72 1.13 -0.08 -1.08 0.00 0.00 175.30 175.08 3k6f s THR 64 N -3.58 3.32 0.14 4.99 -1.32 -1.26 -4.93 115.64 113.00 3k6f s THR 64 Ca 0.12 1.04 0.09 0.00 -1.21 0.00 0.00 61.69 61.72 3k6f s THR 64 Cb -0.04 -3.55 -0.04 0.00 -1.51 0.00 0.00 72.50 67.36 3k6f s THR 64 CO 0.05 0.03 -0.20 -0.76 -2.21 0.00 0.00 174.62 171.53 3k6f s LEU 65 N -2.71 2.38 -0.17 9.08 1.43 -1.26 -4.94 118.68 122.50 3k6f s LEU 65 Ca 0.59 -0.80 0.01 0.00 -1.03 0.00 0.00 54.13 52.90 3k6f s LEU 65 Cb -0.27 -0.90 0.03 0.00 0.03 0.00 0.00 46.19 45.07 3k6f s LEU 65 CO 0.34 0.02 -0.15 -0.62 0.23 0.00 0.00 176.35 176.17 3k6f s ASP 66 N -2.38 2.92 0.43 2.29 -1.08 -1.26 -0.70 116.67 116.89 3k6f s ASP 66 Ca 0.13 -0.60 0.16 0.00 -0.52 0.00 0.00 52.55 51.72 3k6f s ASP 66 Cb -0.08 -1.26 1.06 0.00 -1.46 0.00 0.00 42.92 41.19 3k6f s ASP 66 CO 0.06 -0.06 1.91 -0.09 0.52 0.00 0.00 175.17 177.51 3k6f h ARG 67 N 8.01 0.39 0.00 4.34 2.43 -1.84 0.56 114.38 128.27 3k6f h ARG 67 Ca -0.38 -0.02 -0.02 0.00 -0.81 0.00 0.00 59.98 58.74 3k6f h ARG 67 Cb 1.13 -0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 30.59 3k6f h ARG 67 CO 0.55 0.26 -0.10 0.93 -1.51 0.00 0.00 179.97 180.10 3k6f h GLU 68 N 0.41 0.00 0.00 0.20 4.39 -1.95 -2.53 114.58 115.10 3k6f h GLU 68 Ca 0.38 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.08 3k6f h GLU 68 Cb 0.90 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.55 3k6f h GLU 68 CO -0.12 0.10 -0.11 1.15 -1.16 0.00 0.00 179.01 178.86 3k6f h THR 69 N 0.00 0.00 -3.40 1.13 2.02 -1.32 -3.46 112.91 107.89 3k6f h THR 69 Ca -0.00 -0.92 -0.36 0.00 0.77 0.00 0.00 66.41 65.89 3k6f h THR 69 Cb 0.38 0.00 -0.36 0.00 -1.74 0.00 0.00 68.15 66.43 3k6f h THR 69 CO 0.01 0.00 -0.75 -0.63 0.37 0.00 0.00 175.52 174.53 3k6f s ILE 70 N -1.66 0.09 -0.02 3.11 1.01 -1.08 -5.06 121.20 117.59 3k6f s ILE 70 Ca -0.03 0.22 0.04 0.00 0.00 0.00 0.00 60.65 60.87 3k6f s ILE 70 Cb 0.00 -0.26 -0.25 0.00 0.01 0.00 0.00 42.46 41.97 3k6f s ILE 70 CO 0.05 0.17 0.74 0.00 0.00 0.00 0.00 174.94 175.90 3k6f h ALA 71 N 7.84 0.51 -2.56 9.38 0.00 -1.71 -3.38 119.26 129.33 3k6f h ALA 71 Ca -0.29 -1.28 -0.12 0.00 0.00 0.00 0.00 54.91 53.22 3k6f h ALA 71 Cb 1.13 0.39 -0.19 0.00 0.00 0.00 0.00 17.79 19.12 3k6f h ALA 71 CO 0.33 1.36 -0.32 -0.08 0.00 0.00 0.00 179.25 180.55 3k6f s THR 72 N -2.61 0.07 -0.05 0.00 -1.32 -1.26 -0.50 115.64 109.97 3k6f s THR 72 Ca -0.09 -0.58 0.03 0.00 -1.21 0.00 0.00 61.69 59.85 3k6f s THR 72 Cb 0.08 -0.65 0.00 0.00 -1.51 0.00 0.00 72.50 70.42 3k6f s THR 72 CO 0.82 -0.32 -0.15 -0.31 -2.21 0.00 0.00 174.62 172.45 3k6f s TYR 73 N -1.62 1.62 -0.36 9.09 1.51 -0.05 -4.99 117.35 122.55 3k6f s TYR 73 Ca -0.12 -0.53 -0.10 0.00 -1.01 0.00 0.00 57.07 55.31 3k6f s TYR 73 Cb -0.05 -1.13 0.02 0.00 -0.11 0.00 0.00 41.96 40.70 3k6f s TYR 73 CO 0.02 -0.22 0.18 -1.14 -1.11 0.00 0.00 175.55 173.28 3k6f s GLN 74 N 0.30 2.87 0.22 -0.62 0.74 -1.26 -1.32 119.66 120.58 3k6f s GLN 74 Ca -0.09 -1.04 0.02 0.00 0.05 0.00 0.00 55.36 54.30 3k6f s GLN 74 Cb -0.13 -3.66 0.02 0.00 1.10 0.00 0.00 33.01 30.34 3k6f s GLN 74 CO 0.03 -0.65 0.15 1.28 -0.55 0.00 0.00 175.29 175.55 3k6f n LEU 75 N 4.96 0.00 -4.03 3.68 4.32 -0.12 -4.39 117.00 121.42 3k6f n LEU 75 Ca -0.12 -1.16 -0.13 0.00 -0.02 0.00 0.00 56.01 54.57 3k6f n LEU 75 Cb 0.46 0.00 -0.12 0.00 -1.62 0.00 0.00 43.42 42.14 3k6f n LEU 75 CO 0.35 -0.37 -0.40 -0.31 -1.22 0.00 0.00 177.39 175.45 3k6f s TYR 76 N -1.16 0.59 0.06 -1.77 1.51 -0.10 -0.54 117.35 115.93 3k6f s TYR 76 Ca 0.11 -0.40 0.06 0.00 -1.01 0.00 0.00 57.07 55.83 3k6f s TYR 76 Cb -0.01 -0.36 -0.03 0.00 -0.11 0.00 0.00 41.96 41.46 3k6f s TYR 76 CO 0.07 -0.07 -0.16 0.54 -1.11 0.00 0.00 175.55 174.81 3k6f s VAL 77 N -1.08 1.31 0.17 0.71 0.11 0.23 -1.16 120.40 120.68 3k6f s VAL 77 Ca -0.08 -1.23 -0.04 0.00 -2.93 0.00 0.00 61.98 57.70 3k6f s VAL 77 Cb -0.08 -1.20 -0.03 0.00 -1.53 0.00 0.00 36.38 33.54 3k6f s VAL 77 CO 0.00 -0.05 0.18 -1.83 -3.33 0.00 0.00 175.10 170.07 3k6f s GLU 78 N -1.48 1.12 0.09 1.54 -1.05 -0.32 -0.63 118.70 117.96 3k6f s GLU 78 Ca 0.02 -1.40 0.03 0.00 -0.15 0.00 0.00 54.97 53.47 3k6f s GLU 78 Cb -0.09 0.31 -0.04 0.00 -0.44 0.00 0.00 34.13 33.87 3k6f s GLU 78 CO 0.02 -0.37 0.11 0.95 0.95 0.00 0.00 175.26 176.92 3k6f s THR 79 N -4.05 4.69 0.31 1.83 -4.23 -0.75 -1.30 115.64 112.13 3k6f s THR 79 Ca 0.26 -0.75 0.08 0.00 -1.18 0.00 0.00 61.69 60.10 3k6f s THR 79 Cb 0.05 -3.29 -0.06 0.00 1.34 0.00 0.00 72.50 70.55 3k6f s THR 79 CO 0.05 0.09 -0.07 0.42 -0.54 0.00 0.00 174.62 174.57 3k6f s THR 80 N -1.47 1.87 1.08 3.99 -4.23 0.36 0.40 115.64 117.64 3k6f s THR 80 Ca 0.31 -2.15 -0.14 0.00 -1.18 0.00 0.00 61.69 58.52 3k6f s THR 80 Cb -0.12 -2.53 0.16 0.00 1.34 0.00 0.00 72.50 71.35 3k6f s THR 80 CO 0.23 -0.26 0.58 0.47 -0.54 0.00 0.00 174.62 175.10 3k6f n ASP 81 N -0.67 -1.75 0.00 3.99 9.92 0.20 -1.92 116.55 126.33 3k6f n ASP 81 Ca -0.05 0.01 0.02 0.00 -0.53 0.00 0.00 54.79 54.24 3k6f n ASP 81 Cb 0.63 -1.18 0.08 0.00 -0.64 0.00 0.00 41.12 40.02 3k6f n ASP 81 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3k6f n ALA 82 N -4.46 1.19 0.80 2.24 0.00 -1.25 -1.59 120.51 117.43 3k6f n ALA 82 Ca 0.04 -0.01 0.09 0.00 0.00 0.00 0.00 53.44 53.55 3k6f n ALA 82 Cb 0.56 -1.06 -0.03 0.00 0.00 0.00 0.00 19.45 18.92 3k6f n ALA 82 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3k6f n SER 83 N -1.49 1.46 0.00 0.00 3.41 -1.26 -4.97 113.62 110.77 3k6f n SER 83 Ca 0.01 -1.23 0.00 0.00 -0.26 0.00 0.00 58.87 57.39 3k6f n SER 83 Cb 0.05 0.63 0.00 0.00 -0.26 0.00 0.00 64.21 64.63 3k6f n SER 83 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3k6f n GLY 84 N 1.28 0.61 3.72 5.00 0.00 -0.62 -5.07 105.19 110.11 3k6f n GLY 84 Ca 0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 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 -0.97 4.53 0.22 1.61 2.20 -1.26 -4.68 119.74 121.38 3k6f s LYS 85 Ca 0.00 1.60 -0.32 0.00 -0.36 0.00 0.00 55.97 56.89 3k6f s LYS 85 Cb 0.00 -3.38 -0.13 0.00 -1.51 0.00 0.00 37.83 32.81 3k6f s LYS 85 CO 0.00 -0.08 1.52 2.41 -0.36 0.00 0.00 175.35 178.84 3k6f n THR 86 N 3.55 0.55 0.00 3.43 -1.04 -1.26 0.59 114.28 120.09 3k6f n THR 86 Ca 0.06 -0.14 0.00 0.00 -2.04 0.00 0.00 64.05 61.94 3k6f n THR 86 Cb 0.48 -1.61 0.00 0.00 -1.82 0.00 0.00 70.33 67.38 3k6f n THR 86 CO 0.00 0.00 0.00 0.18 -0.64 0.00 0.00 175.07 174.61 3k6f n LEU 87 N 2.75 0.00 -4.80 -4.42 4.77 0.16 -4.78 117.00 110.68 3k6f n LEU 87 Ca 0.13 0.00 -0.35 0.00 -0.03 0.00 0.00 56.01 55.77 3k6f n LEU 87 Cb 0.32 -0.15 -0.07 0.00 -2.33 0.00 0.00 43.42 41.19 3k6f n LEU 87 CO 0.63 -0.20 -0.23 -1.61 -1.33 0.00 0.00 177.39 174.65 3k6f s GLU 88 N -0.40 3.21 1.45 3.23 2.02 -1.18 -4.95 118.70 122.08 3k6f s GLU 88 Ca 0.00 -0.33 0.00 0.00 0.02 0.00 0.00 54.97 54.66 3k6f s GLU 88 Cb 0.00 -2.98 0.00 0.00 0.10 0.00 0.00 34.13 31.25 3k6f s GLU 88 CO 0.00 0.71 0.00 0.41 0.02 0.00 0.00 175.26 176.40 3k6f n GLY 89 N 1.67 -1.64 3.76 -1.39 0.00 -1.26 -1.81 105.19 104.52 3k6f n GLY 89 Ca -0.17 -1.49 -0.32 0.00 0.00 0.00 0.00 46.02 44.05 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 2.36 0.05 1.61 0.02 -1.26 -4.97 135.00 132.81 3k6f s PRO 90 Ca 0.00 1.29 0.04 0.00 0.02 0.00 0.00 61.00 62.35 3k6f s PRO 90 Cb 0.00 -1.90 -0.02 0.00 0.02 0.00 0.00 34.50 32.59 3k6f s PRO 90 CO 0.00 -1.58 -0.11 0.08 -0.33 0.00 0.00 177.00 175.06 3k6f s VAL 91 N -2.66 0.83 0.37 3.83 1.01 0.19 -4.93 120.40 119.05 3k6f s VAL 91 Ca 0.64 -1.12 -0.26 0.00 0.00 0.00 0.00 61.98 61.24 3k6f s VAL 91 Cb -0.19 -0.83 -0.09 0.00 0.00 0.00 0.00 36.38 35.28 3k6f s VAL 91 CO 0.51 -0.25 1.15 -2.84 0.00 0.00 0.00 175.10 173.67 3k6f s PRO 92 N -1.52 4.20 -0.04 2.72 0.02 -1.26 -0.60 135.00 138.51 3k6f s PRO 92 Ca -0.05 1.81 0.03 0.00 0.02 0.00 0.00 61.00 62.81 3k6f s PRO 92 Cb -0.09 -2.77 0.00 0.00 0.02 0.00 0.00 34.50 31.66 3k6f s PRO 92 CO 0.01 -0.19 -0.13 -1.17 -0.33 0.00 0.00 177.00 175.19 3k6f s LEU 93 N -2.28 1.79 -0.09 -5.54 0.20 0.29 -4.84 118.68 108.21 3k6f s LEU 93 Ca 0.54 -0.28 -0.00 0.00 0.69 0.00 0.00 54.13 55.08 3k6f s LEU 93 Cb -0.30 -0.78 -0.03 0.00 -0.43 0.00 0.00 46.19 44.65 3k6f s LEU 93 CO 0.38 0.09 -0.05 -1.61 -0.29 0.00 0.00 176.35 174.87 3k6f s GLU 94 N 0.28 2.94 -0.05 1.98 0.41 -1.26 -0.94 118.70 122.06 3k6f s GLU 94 Ca -0.07 -0.52 0.04 0.00 -0.41 0.00 0.00 54.97 54.01 3k6f s GLU 94 Cb -0.12 -2.68 0.00 0.00 -1.78 0.00 0.00 34.13 29.56 3k6f s GLU 94 CO 0.02 0.60 -0.16 0.08 -0.49 0.00 0.00 175.26 175.30 3k6f s VAL 95 N -0.62 1.40 -0.09 2.63 1.01 -0.44 -0.38 120.40 123.92 3k6f s VAL 95 Ca 0.10 -0.68 0.03 0.00 0.00 0.00 0.00 61.98 61.43 3k6f s VAL 95 Cb -0.12 -1.22 -0.01 0.00 0.00 0.00 0.00 36.38 35.03 3k6f s VAL 95 CO 0.02 0.41 -0.20 -0.63 0.00 0.00 0.00 175.10 174.70 3k6f s ILE 96 N 0.21 2.44 -0.31 2.22 1.01 0.81 -0.87 121.20 126.71 3k6f s ILE 96 Ca -0.08 -0.90 -0.19 0.00 0.00 0.00 0.00 60.65 59.48 3k6f s ILE 96 Cb -0.13 -1.95 -0.01 0.00 0.01 0.00 0.00 42.46 40.38 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 0.08 4.97 -0.09 2.92 1.01 0.35 -0.88 120.40 128.76 3k6f s VAL 97 Ca -0.09 0.72 -0.17 0.00 0.00 0.00 0.00 61.98 62.44 3k6f s VAL 97 Cb -0.15 -3.97 -0.05 0.00 0.00 0.00 0.00 36.38 32.21 3k6f s VAL 97 CO 0.06 -0.14 0.44 -0.63 0.00 0.00 0.00 175.10 174.83 3k6f s ILE 98 N 2.53 5.14 -2.84 2.22 -1.09 0.66 -4.71 121.20 123.11 3k6f s ILE 98 Ca 0.23 0.88 0.23 0.00 -2.23 0.00 0.00 60.65 59.76 3k6f s ILE 98 Cb -0.15 -3.77 0.18 0.00 -1.58 0.00 0.00 42.46 37.14 3k6f s ILE 98 CO 0.12 0.41 1.22 -0.67 -1.23 0.00 0.00 174.94 174.79