#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k3s n GLN 2 N 0.00 0.00 -3.74 1.61 6.02 -1.26 -5.17 117.38 114.84 3k3s n GLN 2 Ca 0.00 -0.18 -0.11 0.00 -0.01 0.00 0.00 57.00 56.70 3k3s n GLN 2 Cb 0.00 0.10 -0.07 0.00 1.02 0.00 0.00 30.24 31.29 3k3s n GLN 2 CO 0.00 0.00 0.00 1.52 -1.01 0.00 0.00 177.06 177.57 3k3s s TYR 3 N 0.00 -0.11 -0.08 1.08 1.13 -1.26 -0.89 117.35 117.22 3k3s s TYR 3 Ca 0.00 -0.07 0.02 0.00 -1.41 0.00 0.00 57.07 55.61 3k3s s TYR 3 Cb 0.00 0.12 0.01 0.00 -1.10 0.00 0.00 41.96 40.99 3k3s s TYR 3 CO 0.00 -0.54 -0.14 -1.50 -2.51 0.00 0.00 175.55 170.86 3k3s s ILE 4 N -2.84 1.28 -0.35 -3.49 2.07 0.28 -4.88 121.20 113.27 3k3s s ILE 4 Ca -0.03 -0.55 -0.12 0.00 -1.41 0.00 0.00 60.65 58.54 3k3s s ILE 4 Cb 0.00 -1.17 0.00 0.00 0.13 0.00 0.00 42.46 41.42 3k3s s ILE 4 CO -0.05 0.39 0.22 -0.75 -1.91 0.00 0.00 174.94 172.84 3k3s s LYS 5 N 0.78 3.23 0.16 3.50 2.20 -1.26 -0.76 119.74 127.59 3k3s s LYS 5 Ca -0.12 -0.81 -0.04 0.00 -0.36 0.00 0.00 55.97 54.64 3k3s s LYS 5 Cb -0.16 -3.76 0.02 0.00 -1.51 0.00 0.00 37.83 32.42 3k3s s LYS 5 CO 0.02 -0.54 1.41 0.82 -0.36 0.00 0.00 175.35 176.70 3k3s h ILE 6 N 5.63 1.36 -3.92 5.43 2.04 -1.98 -3.46 117.51 122.62 3k3s h ILE 6 Ca -0.30 -2.10 -0.18 0.00 1.00 0.00 0.00 64.86 63.29 3k3s h ILE 6 Cb 1.14 2.08 -0.22 0.00 -0.74 0.00 0.00 36.82 39.07 3k3s h ILE 6 CO 0.65 0.64 -0.69 -2.28 0.00 0.00 0.00 178.15 176.47 3k3s s HIS 7 N -3.65 0.21 0.57 1.37 5.04 -1.26 -4.92 115.29 112.65 3k3s s HIS 7 Ca -0.07 -0.43 0.27 0.00 -1.54 0.00 0.00 55.06 53.29 3k3s s HIS 7 Cb 0.10 -0.16 1.58 0.00 0.04 0.00 0.00 32.58 34.14 3k3s s HIS 7 CO 0.85 -0.17 2.08 0.00 -2.34 0.00 0.00 174.74 175.17 3k3s h ALA 8 N 4.85 1.94 0.00 1.58 0.00 -1.98 -1.78 119.26 123.88 3k3s h ALA 8 Ca -0.31 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.59 3k3s h ALA 8 Cb 1.21 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.02 3k3s h ALA 8 CO 0.42 -0.34 -0.35 1.28 0.00 0.00 0.00 179.25 180.27 3k3s n LEU 9 N -3.96 0.38 -4.77 0.00 4.77 -1.26 -4.93 117.00 107.23 3k3s n LEU 9 Ca 0.03 0.20 -0.40 0.00 -0.03 0.00 0.00 56.01 55.80 3k3s n LEU 9 Cb 0.36 -0.32 -0.01 0.00 -2.33 0.00 0.00 43.42 41.12 3k3s n LEU 9 CO 0.30 0.06 0.98 -1.81 -1.33 0.00 0.00 177.39 175.58 3k3s s ASP 10 N -3.20 6.42 0.00 -1.43 1.01 -0.67 -4.88 116.67 113.92 3k3s s ASP 10 Ca 0.11 2.70 0.13 0.00 0.71 0.00 0.00 52.55 56.21 3k3s s ASP 10 Cb 0.17 -2.64 0.28 0.00 1.01 0.00 0.00 42.92 41.74 3k3s s ASP 10 CO 0.65 -0.78 1.18 -0.46 0.21 0.00 0.00 175.17 175.96 3k3s n ASN 11 N 0.31 2.78 -4.29 0.27 0.23 -0.95 -4.95 115.26 108.66 3k3s n ASN 11 Ca 0.03 -1.84 -0.23 0.00 -0.53 0.00 0.00 54.58 52.01 3k3s n ASN 11 Cb 0.43 -0.18 -0.12 0.00 -2.08 0.00 0.00 39.78 37.83 3k3s n ASN 11 CO 0.00 0.00 0.00 0.68 -0.93 0.00 0.00 177.26 177.01 3k3s s VAL 12 N -1.05 1.68 0.26 3.53 -7.23 -1.23 -0.52 120.40 115.84 3k3s s VAL 12 Ca 0.24 -1.62 0.12 0.00 -1.81 0.00 0.00 61.98 58.91 3k3s s VAL 12 Cb 0.14 -1.59 -0.05 0.00 0.56 0.00 0.00 36.38 35.44 3k3s s VAL 12 CO 0.19 -0.14 -0.21 0.00 -0.31 0.00 0.00 175.10 174.62 3k3s s ALA 13 N -1.41 2.70 -0.18 1.32 0.00 -0.62 -4.67 121.76 118.91 3k3s s ALA 13 Ca 0.08 -1.82 -0.08 0.00 0.00 0.00 0.00 51.96 50.13 3k3s s ALA 13 Cb -0.09 -0.28 -0.04 0.00 0.00 0.00 0.00 23.12 22.71 3k3s s ALA 13 CO 0.05 0.32 0.11 0.08 0.00 0.00 0.00 175.76 176.31 3k3s s VAL 14 N -2.31 5.19 0.16 0.00 1.01 0.06 -1.51 120.40 123.00 3k3s s VAL 14 Ca 0.28 0.11 -0.30 0.00 0.00 0.00 0.00 61.98 62.06 3k3s s VAL 14 Cb -0.06 -3.34 -0.07 0.00 0.00 0.00 0.00 36.38 32.91 3k3s s VAL 14 CO 0.14 0.48 1.12 0.00 0.00 0.00 0.00 175.10 176.84 3k3s s ALA 15 N 0.10 3.38 -2.26 5.51 0.00 0.22 -0.56 121.76 128.15 3k3s s ALA 15 Ca 0.08 0.83 0.25 0.00 0.00 0.00 0.00 51.96 53.11 3k3s s ALA 15 Cb -0.12 -3.37 0.41 0.00 0.00 0.00 0.00 23.12 20.05 3k3s s ALA 15 CO -0.00 -0.26 1.36 1.28 0.00 0.00 0.00 175.76 178.14 3k3s n LEU 16 N 2.59 1.90 -3.81 0.00 4.77 -0.07 -0.05 117.00 122.33 3k3s n LEU 16 Ca 0.04 -0.64 -0.09 0.00 -0.03 0.00 0.00 56.01 55.28 3k3s n LEU 16 Cb 0.46 -0.03 -0.05 0.00 -2.33 0.00 0.00 43.42 41.47 3k3s n LEU 16 CO 0.54 0.34 0.20 0.00 -1.33 0.00 0.00 177.39 177.14 3k3s s ALA 17 N -2.29 -0.68 0.10 -1.18 0.00 -1.26 -4.87 121.76 111.58 3k3s s ALA 17 Ca 0.25 -0.42 -0.31 0.00 0.00 0.00 0.00 51.96 51.49 3k3s s ALA 17 Cb 0.19 0.86 -0.09 0.00 0.00 0.00 0.00 23.12 24.09 3k3s s ALA 17 CO 0.46 -0.78 1.68 -0.51 0.00 0.00 0.00 175.76 176.61 3k3s s ASP 18 N -2.90 6.55 -0.06 0.00 1.01 -1.26 -3.64 116.67 116.36 3k3s s ASP 18 Ca 0.12 2.58 0.05 0.00 0.71 0.00 0.00 52.55 56.01 3k3s s ASP 18 Cb -0.00 -2.57 -0.02 0.00 1.01 0.00 0.00 42.92 41.34 3k3s s ASP 18 CO -0.01 -0.91 -0.21 -0.76 0.21 0.00 0.00 175.17 173.49 3k3s s LEU 19 N 2.35 2.31 0.23 1.23 1.43 0.61 -4.88 118.68 121.96 3k3s s LEU 19 Ca 0.75 -0.41 -0.17 0.00 -1.03 0.00 0.00 54.13 53.27 3k3s s LEU 19 Cb -0.42 -1.45 -0.08 0.00 0.03 0.00 0.00 46.19 44.27 3k3s s LEU 19 CO 0.33 0.26 0.68 0.00 0.23 0.00 0.00 176.35 177.85 3k3s s ALA 20 N -0.24 3.43 0.09 4.21 0.00 -1.26 -0.56 121.76 127.43 3k3s s ALA 20 Ca -0.00 0.05 -0.36 0.00 0.00 0.00 0.00 51.96 51.64 3k3s s ALA 20 Cb -0.13 -2.72 -0.17 0.00 0.00 0.00 0.00 23.12 20.09 3k3s s ALA 20 CO 0.03 0.37 1.17 -1.91 0.00 0.00 0.00 175.76 175.41 3k3s n GLU 21 N 0.42 0.73 0.00 0.00 2.13 -1.23 -1.30 120.64 121.40 3k3s n GLU 21 Ca -0.01 0.26 0.00 0.00 0.66 0.00 0.00 57.16 58.07 3k3s n GLU 21 Cb 0.52 -1.79 0.00 0.00 0.27 0.00 0.00 31.44 30.44 3k3s n GLU 21 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3k3s n GLY 22 N 2.06 3.17 3.60 8.31 0.00 0.25 -4.95 105.19 117.63 3k3s n GLY 22 Ca 0.18 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.74 3k3s n GLY 22 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 3k3s n THR 23 N -2.00 1.38 -3.42 2.61 -1.04 -0.42 -4.61 114.28 106.78 3k3s n THR 23 Ca 0.00 -0.34 -0.44 0.00 -2.04 0.00 0.00 64.05 61.23 3k3s n THR 23 Cb 0.00 -1.02 -0.08 0.00 -1.82 0.00 0.00 70.33 67.42 3k3s n THR 23 CO 0.00 0.00 0.00 -1.61 -0.64 0.00 0.00 175.07 172.82 3k3s s GLU 24 N -0.89 2.94 -0.17 -2.82 2.02 -1.26 -1.46 118.70 117.06 3k3s s GLU 24 Ca 0.66 -1.35 -0.24 0.00 0.02 0.00 0.00 54.97 54.05 3k3s s GLU 24 Cb -0.75 -4.09 -0.02 0.00 0.10 0.00 0.00 34.13 29.37 3k3s s GLU 24 CO 0.55 -1.01 0.77 0.08 0.02 0.00 0.00 175.26 175.67 3k3s s VAL 25 N 1.62 4.93 -0.19 2.63 1.01 0.16 -4.89 120.40 125.66 3k3s s VAL 25 Ca 0.04 1.51 -0.23 0.00 0.00 0.00 0.00 61.98 63.31 3k3s s VAL 25 Cb -0.24 -4.08 -0.02 0.00 0.00 0.00 0.00 36.38 32.04 3k3s s VAL 25 CO 0.06 0.07 0.72 -0.94 0.00 0.00 0.00 175.10 175.01 3k3s s SER 26 N 1.13 6.80 -0.25 3.32 1.04 -1.26 -0.24 113.70 124.24 3k3s s SER 26 Ca 0.36 0.97 -0.00 0.00 0.48 0.00 0.00 55.95 57.76 3k3s s SER 26 Cb -0.16 -2.39 0.04 0.00 0.10 0.00 0.00 66.02 63.60 3k3s s SER 26 CO 0.13 -0.34 -0.08 -0.69 0.98 0.00 0.00 173.24 173.24 3k3s s VAL 27 N 2.06 2.64 0.00 5.02 1.01 0.14 -4.93 120.40 126.33 3k3s s VAL 27 Ca 0.33 -1.22 0.00 0.00 0.00 0.00 0.00 61.98 61.09 3k3s s VAL 27 Cb -0.16 -2.39 0.00 0.00 0.00 0.00 0.00 36.38 33.83 3k3s s VAL 27 CO 0.11 0.13 0.00 0.47 0.00 0.00 0.00 175.10 175.81 3k3s n ASP 28 N 4.60 0.00 -1.30 3.32 8.00 -1.26 -0.35 116.55 129.55 3k3s n ASP 28 Ca -0.16 0.00 0.12 0.00 0.71 0.00 0.00 54.79 55.46 3k3s n ASP 28 Cb 0.46 0.00 0.29 0.00 -0.02 0.00 0.00 41.12 41.85 3k3s n ASP 28 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3k3s n ASN 29 N 5.27 3.83 -4.96 -2.24 3.02 -1.26 -4.96 115.26 113.95 3k3s n ASN 29 Ca 0.00 -2.00 -0.22 0.00 -0.03 0.00 0.00 54.58 52.33 3k3s n ASN 29 Cb 0.00 -0.42 -0.01 0.00 -0.61 0.00 0.00 39.78 38.75 3k3s n ASN 29 CO 0.00 0.00 0.00 -1.10 -2.62 0.00 0.00 177.26 173.54 3k3s s GLN 30 N -1.15 3.26 -0.11 3.52 -1.52 0.52 -5.09 119.66 119.10 3k3s s GLN 30 Ca 0.46 -0.65 0.03 0.00 -1.95 0.00 0.00 55.36 53.26 3k3s s GLN 30 Cb 0.25 -2.72 -0.00 0.00 -0.22 0.00 0.00 33.01 30.31 3k3s s GLN 30 CO 0.33 0.07 -0.22 0.99 -0.25 0.00 0.00 175.29 176.21 3k3s s THR 31 N -2.27 2.18 -0.20 -0.19 2.01 -1.26 0.23 115.64 116.14 3k3s s THR 31 Ca 0.42 -0.97 -0.01 0.00 0.31 0.00 0.00 61.69 61.44 3k3s s THR 31 Cb -0.10 -1.84 0.01 0.00 0.01 0.00 0.00 72.50 70.58 3k3s s THR 31 CO 0.34 0.55 -0.13 -0.69 -0.69 0.00 0.00 174.62 174.01 3k3s s VAL 32 N 0.40 2.70 -0.31 3.82 1.01 0.67 -4.96 120.40 123.73 3k3s s VAL 32 Ca -0.17 -0.73 -0.16 0.00 0.00 0.00 0.00 61.98 60.93 3k3s s VAL 32 Cb -0.17 -2.18 -0.02 0.00 0.00 0.00 0.00 36.38 34.00 3k3s s VAL 32 CO 0.07 0.49 0.42 -0.89 0.00 0.00 0.00 175.10 175.19 3k3s s THR 33 N 1.33 5.12 0.26 3.92 2.01 -1.26 -0.67 115.64 126.35 3k3s s THR 33 Ca 0.04 0.37 -0.30 0.00 0.31 0.00 0.00 61.69 62.12 3k3s s THR 33 Cb -0.14 -3.82 -0.10 0.00 0.01 0.00 0.00 72.50 68.45 3k3s s THR 33 CO -0.08 -0.03 1.40 -0.76 -0.69 0.00 0.00 174.62 174.46 3k3s s LEU 34 N 2.17 4.40 -0.03 4.42 1.43 -0.54 -4.37 118.68 126.16 3k3s s LEU 34 Ca 0.16 2.64 0.20 0.00 -1.03 0.00 0.00 54.13 56.10 3k3s s LEU 34 Cb -0.16 -3.63 -0.30 0.00 0.03 0.00 0.00 46.19 42.13 3k3s s LEU 34 CO 0.11 -0.65 0.43 0.54 0.23 0.00 0.00 176.35 177.01 3k3s n ARG 35 N 2.02 0.59 -4.34 1.70 1.74 -0.30 -0.58 116.66 117.49 3k3s n ARG 35 Ca 0.05 -0.18 -0.17 0.00 -0.77 0.00 0.00 57.85 56.78 3k3s n ARG 35 Cb 0.41 -1.47 -0.10 0.00 -1.02 0.00 0.00 32.46 30.28 3k3s n ARG 35 CO 0.00 0.00 0.00 -0.65 -1.52 0.00 0.00 177.63 175.46 3k3s s GLN 36 N -3.36 1.43 0.26 5.56 1.11 -1.26 -4.83 119.66 118.57 3k3s s GLN 36 Ca -0.07 -1.76 -0.31 0.00 0.01 0.00 0.00 55.36 53.23 3k3s s GLN 36 Cb 0.13 -0.47 -0.12 0.00 -1.01 0.00 0.00 33.01 31.53 3k3s s GLN 36 CO 0.82 -0.22 1.59 -0.25 0.01 0.00 0.00 175.29 177.24 3k3s n ASP 37 N -0.49 3.69 -4.06 5.90 8.00 -1.26 -3.51 116.55 124.82 3k3s n ASP 37 Ca -0.02 1.13 -0.32 0.00 0.71 0.00 0.00 54.79 56.29 3k3s n ASP 37 Cb 0.66 -1.56 -0.15 0.00 -0.02 0.00 0.00 41.12 40.05 3k3s n ASP 37 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3k3s s VAL 38 N 0.25 2.06 0.70 2.53 1.01 0.28 -4.83 120.40 122.40 3k3s s VAL 38 Ca 0.67 -1.47 -0.12 0.00 0.00 0.00 0.00 61.98 61.06 3k3s s VAL 38 Cb -0.53 -2.15 0.02 0.00 0.00 0.00 0.00 36.38 33.72 3k3s s VAL 38 CO 0.45 0.05 1.08 0.00 0.00 0.00 0.00 175.10 176.68 3k3s s ALA 39 N 1.17 2.49 0.15 5.51 0.00 -1.26 -0.29 121.76 129.54 3k3s s ALA 39 Ca -0.06 0.29 -0.34 0.00 0.00 0.00 0.00 51.96 51.84 3k3s s ALA 39 Cb -0.19 -3.25 -0.14 0.00 0.00 0.00 0.00 23.12 19.55 3k3s s ALA 39 CO -0.06 -1.37 1.59 -2.13 0.00 0.00 0.00 175.76 173.78 3k3s n ARG 40 N -2.97 2.14 -0.03 0.00 0.63 -1.24 -0.90 116.66 114.29 3k3s n ARG 40 Ca 0.09 0.77 0.00 0.00 -0.92 0.00 0.00 57.85 57.79 3k3s n ARG 40 Cb 0.53 -2.54 0.00 0.00 0.45 0.00 0.00 32.46 30.90 3k3s n ARG 40 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3k3s n GLY 41 N 3.44 1.56 3.93 5.14 0.00 0.92 -4.94 105.19 115.24 3k3s n GLY 41 Ca 0.17 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.94 3k3s n GLY 41 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3k3s s HIS 42 N -2.57 3.28 0.10 1.61 3.76 -0.08 -4.74 115.29 116.65 3k3s s HIS 42 Ca 0.00 0.54 -0.01 0.00 -0.15 0.00 0.00 55.06 55.44 3k3s s HIS 42 Cb 0.00 -2.56 -0.04 0.00 1.11 0.00 0.00 32.58 31.09 3k3s s HIS 42 CO 0.00 -0.62 0.27 0.15 -0.85 0.00 0.00 174.74 173.70 3k3s s LYS 43 N -4.83 3.49 0.05 1.40 1.02 -1.26 -0.61 119.74 119.00 3k3s s LYS 43 Ca 0.51 -0.35 0.00 0.00 0.02 0.00 0.00 55.97 56.16 3k3s s LYS 43 Cb -0.10 -2.97 -0.03 0.00 -0.52 0.00 0.00 37.83 34.20 3k3s s LYS 43 CO 0.43 0.55 -0.04 -0.59 -0.92 0.00 0.00 175.35 174.78 3k3s s PHE 44 N -1.59 0.52 -0.07 3.18 -0.12 -0.57 -1.92 117.98 117.41 3k3s s PHE 44 Ca 0.37 -0.84 -0.30 0.00 -0.05 0.00 0.00 56.93 56.11 3k3s s PHE 44 Cb -0.13 -0.35 -0.02 0.00 -0.63 0.00 0.00 43.02 41.89 3k3s s PHE 44 CO 0.27 -0.26 1.03 0.00 -0.05 0.00 0.00 175.22 176.21 3k3s s ALA 45 N -2.94 3.37 -0.20 1.99 0.00 -0.14 -1.58 121.76 122.26 3k3s s ALA 45 Ca -0.00 0.46 0.17 0.00 0.00 0.00 0.00 51.96 52.58 3k3s s ALA 45 Cb 0.01 -3.43 0.08 0.00 0.00 0.00 0.00 23.12 19.78 3k3s s ALA 45 CO -0.06 -0.55 1.38 -0.07 0.00 0.00 0.00 175.76 176.47 3k3s h LEU 46 N 7.77 0.00 -8.07 0.00 3.38 -1.14 0.32 115.31 117.58 3k3s h LEU 46 Ca -0.34 0.00 -0.09 0.00 0.09 0.00 0.00 57.88 57.55 3k3s h LEU 46 Cb 1.16 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 41.80 3k3s h LEU 46 CO 0.84 0.42 -0.23 0.42 0.09 0.00 0.00 178.44 179.97 3k3s s THR 47 N -3.01 0.04 0.36 0.22 -4.23 -1.25 -4.79 115.64 102.98 3k3s s THR 47 Ca 0.03 -1.31 -0.28 0.00 -1.18 0.00 0.00 61.69 58.95 3k3s s THR 47 Cb 0.07 -1.90 -0.11 0.00 1.34 0.00 0.00 72.50 71.90 3k3s s THR 47 CO 0.74 -0.19 1.50 0.47 -0.54 0.00 0.00 174.62 176.60 3k3s n ASP 48 N -0.27 3.74 -4.06 3.99 9.92 -1.26 -4.00 116.55 124.61 3k3s n ASP 48 Ca -0.06 1.21 -0.31 0.00 -0.53 0.00 0.00 54.79 55.10 3k3s n ASP 48 Cb 0.63 -1.61 -0.16 0.00 -0.64 0.00 0.00 41.12 39.34 3k3s n ASP 48 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 3k3s s ILE 49 N -0.91 1.81 0.48 0.53 1.01 0.78 -4.93 121.20 119.96 3k3s s ILE 49 Ca 0.55 -0.86 -0.22 0.00 0.00 0.00 0.00 60.65 60.13 3k3s s ILE 49 Cb -0.49 -1.71 -0.07 0.00 0.01 0.00 0.00 42.46 40.21 3k3s s ILE 49 CO 0.61 0.43 1.14 0.00 0.00 0.00 0.00 174.94 177.12 3k3s s ALA 50 N 1.37 2.90 -0.07 9.38 0.00 -1.26 -0.36 121.76 133.72 3k3s s ALA 50 Ca 0.04 0.87 -0.38 0.00 0.00 0.00 0.00 51.96 52.48 3k3s s ALA 50 Cb -0.14 -3.36 -0.16 0.00 0.00 0.00 0.00 23.12 19.46 3k3s s ALA 50 CO -0.11 -0.64 1.50 1.17 0.00 0.00 0.00 175.76 177.69 3k3s n LYS 51 N -0.71 1.10 0.00 0.00 4.81 -1.24 -1.19 118.16 120.92 3k3s n LYS 51 Ca 0.08 0.40 0.00 0.00 -0.87 0.00 0.00 58.31 57.92 3k3s n LYS 51 Cb 0.49 -2.05 0.00 0.00 0.02 0.00 0.00 35.03 33.49 3k3s n LYS 51 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3k3s n GLY 52 N 3.20 1.33 3.91 3.14 0.00 -0.00 -4.94 105.19 111.83 3k3s n GLY 52 Ca 0.22 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.97 3k3s n GLY 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3k3s s ALA 53 N -2.31 3.46 0.30 4.61 0.00 -0.34 -4.71 121.76 122.78 3k3s s ALA 53 Ca 0.00 -0.60 -0.29 0.00 0.00 0.00 0.00 51.96 51.07 3k3s s ALA 53 Cb 0.00 -2.48 -0.10 0.00 0.00 0.00 0.00 23.12 20.54 3k3s s ALA 53 CO 0.00 -0.30 1.13 -0.80 0.00 0.00 0.00 175.76 175.79 3k3s s ASN 54 N -4.10 7.14 -0.18 0.00 0.01 -1.26 -1.35 114.94 115.19 3k3s s ASN 54 Ca 0.46 2.32 -0.19 0.00 -0.71 0.00 0.00 52.86 54.74 3k3s s ASN 54 Cb -0.10 -2.63 -0.03 0.00 0.41 0.00 0.00 41.25 38.90 3k3s s ASN 54 CO 0.43 -0.24 0.53 -0.69 -1.51 0.00 0.00 177.10 175.62 3k3s s VAL 55 N -1.20 5.11 -0.19 1.60 1.01 0.13 -4.85 120.40 122.00 3k3s s VAL 55 Ca 0.46 0.99 -0.02 0.00 0.00 0.00 0.00 61.98 63.41 3k3s s VAL 55 Cb -0.32 -3.85 -0.01 0.00 0.00 0.00 0.00 36.38 32.20 3k3s s VAL 55 CO 0.42 0.20 -0.08 -0.63 0.00 0.00 0.00 175.10 175.01 3k3s s ILE 56 N 1.46 3.17 -0.01 2.22 -1.09 -1.26 -0.11 121.20 125.57 3k3s s ILE 56 Ca 0.25 -0.58 -0.06 0.00 -2.23 0.00 0.00 60.65 58.04 3k3s s ILE 56 Cb -0.15 -2.41 0.00 0.00 -1.58 0.00 0.00 42.46 38.32 3k3s s ILE 56 CO 0.10 0.46 0.12 -0.75 -1.23 0.00 0.00 174.94 173.64 3k3s s LYS 57 N 1.16 0.35 -1.12 2.79 2.20 -0.12 -2.25 119.74 122.75 3k3s s LYS 57 Ca 0.02 -0.21 0.00 0.00 -0.36 0.00 0.00 55.97 55.41 3k3s s LYS 57 Cb -0.14 0.15 0.00 0.00 -1.51 0.00 0.00 37.83 36.32 3k3s s LYS 57 CO -0.02 -0.07 0.00 0.66 -0.36 0.00 0.00 175.35 175.55 3k3s n TYR 58 N 2.01 0.00 -0.99 4.03 4.02 -1.26 -1.15 117.16 123.82 3k3s n TYR 58 Ca -0.19 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.70 3k3s n TYR 58 Cb 0.57 -2.69 0.00 0.00 -0.02 0.00 0.00 39.34 37.20 3k3s n TYR 58 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3k3s n GLY 59 N 0.14 0.64 3.41 2.72 0.00 -1.26 -4.90 105.19 105.94 3k3s n GLY 59 Ca -0.11 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.63 3k3s n GLY 59 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3k3s s LEU 60 N 0.00 2.40 -0.40 0.99 1.43 -0.30 -5.01 118.68 117.79 3k3s s LEU 60 Ca 0.00 -0.73 -0.29 0.00 -1.03 0.00 0.00 54.13 52.08 3k3s s LEU 60 Cb 0.00 -1.27 -0.00 0.00 0.03 0.00 0.00 46.19 44.95 3k3s s LEU 60 CO 0.00 0.17 1.55 -2.16 0.23 0.00 0.00 176.35 176.15 3k3s s PRO 61 N -2.15 3.45 0.00 1.29 0.04 -1.26 -0.95 135.00 135.42 3k3s s PRO 61 Ca 0.15 1.06 0.24 0.00 0.04 0.00 0.00 61.00 62.49 3k3s s PRO 61 Cb -0.10 -4.10 0.16 0.00 0.04 0.00 0.00 34.50 30.50 3k3s s PRO 61 CO 0.07 -1.72 1.23 0.44 0.04 0.00 0.00 177.00 177.06 3k3s n ILE 62 N 7.19 0.00 -3.72 0.56 -5.35 0.84 -4.97 119.36 113.92 3k3s n ILE 62 Ca 0.18 -0.44 0.00 0.00 -0.27 0.00 0.00 62.75 62.22 3k3s n ILE 62 Cb 0.48 1.43 0.00 0.00 -1.74 0.00 0.00 39.64 39.81 3k3s n ILE 62 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3k3s n GLY 63 N 1.36 -0.90 3.27 3.28 0.00 -1.22 -2.79 105.19 108.20 3k3s n GLY 63 Ca 0.13 -1.03 -0.09 0.00 0.00 0.00 0.00 46.02 45.02 3k3s n GLY 63 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3k3s s TYR 64 N -3.00 0.28 0.01 1.61 1.13 -0.05 0.19 117.35 117.52 3k3s s TYR 64 Ca 0.00 -0.68 -0.26 0.00 -1.41 0.00 0.00 57.07 54.73 3k3s s TYR 64 Cb 0.00 -0.06 -0.05 0.00 -1.10 0.00 0.00 41.96 40.75 3k3s s TYR 64 CO 0.00 -0.63 0.80 0.00 -2.51 0.00 0.00 175.55 173.21 3k3s s ALA 65 N -3.92 3.31 -0.53 9.51 0.00 -0.46 -1.33 121.76 128.35 3k3s s ALA 65 Ca 0.11 0.31 0.24 0.00 0.00 0.00 0.00 51.96 52.63 3k3s s ALA 65 Cb 0.04 -3.07 0.45 0.00 0.00 0.00 0.00 23.12 20.54 3k3s s ALA 65 CO -0.05 -0.04 1.56 -0.07 0.00 0.00 0.00 175.76 177.16 3k3s h LEU 66 N 6.13 0.00 -7.95 0.00 3.38 -1.28 0.03 115.31 115.62 3k3s h LEU 66 Ca -0.43 -0.02 -0.04 0.00 0.09 0.00 0.00 57.88 57.49 3k3s h LEU 66 Cb 1.21 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 41.86 3k3s h LEU 66 CO 0.73 0.01 -0.05 0.00 0.09 0.00 0.00 178.44 179.21 3k3s s ALA 67 N -3.19 -0.59 0.29 1.53 0.00 -1.25 -4.79 121.76 113.75 3k3s s ALA 67 Ca 0.07 -0.55 -0.30 0.00 0.00 0.00 0.00 51.96 51.19 3k3s s ALA 67 Cb 0.09 0.92 -0.12 0.00 0.00 0.00 0.00 23.12 24.01 3k3s s ALA 67 CO 0.67 -0.82 1.48 -0.25 0.00 0.00 0.00 175.76 176.84 3k3s n ASP 68 N -0.34 3.33 -4.22 0.00 8.00 -1.26 -3.67 116.55 118.38 3k3s n ASP 68 Ca -0.06 1.16 -0.32 0.00 0.71 0.00 0.00 54.79 56.28 3k3s n ASP 68 Cb 0.62 -1.53 -0.16 0.00 -0.02 0.00 0.00 41.12 40.03 3k3s n ASP 68 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3k3s s ILE 69 N -0.28 2.20 0.34 0.53 1.01 0.51 -4.89 121.20 120.62 3k3s s ILE 69 Ca 0.63 -0.95 -0.19 0.00 0.00 0.00 0.00 60.65 60.14 3k3s s ILE 69 Cb -0.56 -1.87 -0.10 0.00 0.01 0.00 0.00 42.46 39.95 3k3s s ILE 69 CO 0.52 0.55 0.83 0.00 0.00 0.00 0.00 174.94 176.84 3k3s s ALA 70 N 0.54 3.23 0.17 9.38 0.00 -1.26 -0.16 121.76 133.66 3k3s s ALA 70 Ca -0.13 0.23 -0.33 0.00 0.00 0.00 0.00 51.96 51.72 3k3s s ALA 70 Cb -0.17 -2.94 -0.15 0.00 0.00 0.00 0.00 23.12 19.86 3k3s s ALA 70 CO 0.04 0.25 1.32 0.00 0.00 0.00 0.00 175.76 177.37 3k3s n ALA 71 N -0.18 -0.08 -0.08 0.00 0.00 -1.26 -1.99 120.51 116.92 3k3s n ALA 71 Ca 0.04 0.46 0.00 0.00 0.00 0.00 0.00 53.44 53.94 3k3s n ALA 71 Cb 0.53 -2.14 0.00 0.00 0.00 0.00 0.00 19.45 17.84 3k3s n ALA 71 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3k3s n GLY 72 N 2.36 0.72 3.79 0.00 0.00 0.11 -4.77 105.19 107.40 3k3s n GLY 72 Ca 0.15 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.82 3k3s n GLY 72 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3k3s s GLU 73 N -0.74 4.11 0.14 1.61 2.02 -0.84 -1.15 118.70 123.84 3k3s s GLU 73 Ca 0.00 1.38 -0.31 0.00 0.02 0.00 0.00 54.97 56.06 3k3s s GLU 73 Cb 0.00 -2.37 -0.10 0.00 0.10 0.00 0.00 34.13 31.76 3k3s s GLU 73 CO 0.00 -0.17 1.59 -1.58 0.02 0.00 0.00 175.26 175.13 3k3s s HIS 74 N -1.84 2.88 -0.26 1.61 5.65 -1.26 -0.96 115.29 121.10 3k3s s HIS 74 Ca 0.61 0.53 -0.07 0.00 0.25 0.00 0.00 55.06 56.38 3k3s s HIS 74 Cb -0.18 -3.94 -0.01 0.00 -1.18 0.00 0.00 32.58 27.27 3k3s s HIS 74 CO 0.22 -3.56 0.06 0.08 -0.65 0.00 0.00 174.74 170.89 3k3s s VAL 75 N 1.57 4.03 0.02 0.89 1.01 -0.81 -4.89 120.40 122.23 3k3s s VAL 75 Ca 0.71 -0.42 -0.01 0.00 0.00 0.00 0.00 61.98 62.26 3k3s s VAL 75 Cb -0.43 -2.95 0.00 0.00 0.00 0.00 0.00 36.38 33.00 3k3s s VAL 75 CO 0.32 0.25 0.05 1.57 0.00 0.00 0.00 175.10 177.29 3k3s n HIS 76 N 4.88 -1.04 -0.04 5.22 -0.00 -1.26 -4.25 115.22 118.74 3k3s n HIS 76 Ca -0.16 -0.11 0.24 0.00 -0.00 0.00 0.00 57.72 57.69 3k3s n HIS 76 Cb 0.50 0.05 0.63 0.00 -0.00 0.00 0.00 29.99 31.17 3k3s n HIS 76 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3k3s h ALA 77 N 2.00 2.47 0.00 1.57 0.00 -1.97 -1.46 119.26 121.86 3k3s h ALA 77 Ca -0.02 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.78 3k3s h ALA 77 Cb 0.07 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 3k3s h ALA 77 CO 0.03 -1.11 -0.43 1.12 0.00 0.00 0.00 179.25 178.85 3k3s h HIS 78 N 0.00 0.00 0.00 0.00 -0.00 -1.96 -3.36 115.15 109.83 3k3s h HIS 78 Ca 0.32 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.69 3k3s h HIS 78 Cb 1.84 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 29.25 3k3s h HIS 78 CO 0.00 0.43 0.00 0.27 -0.00 0.00 0.00 177.93 178.63 3k3s n ASN 79 N -3.38 0.65 -3.86 3.10 0.23 -0.75 -4.97 115.26 106.29 3k3s n ASN 79 Ca 0.01 -1.17 -0.09 0.00 -0.53 0.00 0.00 54.58 52.80 3k3s n ASN 79 Cb 0.61 0.00 -0.08 0.00 -2.08 0.00 0.00 39.78 38.24 3k3s n ASN 79 CO 0.00 0.00 0.00 0.42 -0.93 0.00 0.00 177.26 176.75 3k3s s THR 80 N -0.17 0.14 -0.10 5.53 -4.23 -0.63 -0.76 115.64 115.42 3k3s s THR 80 Ca 0.00 -1.14 0.03 0.00 -1.18 0.00 0.00 61.69 59.40 3k3s s THR 80 Cb 0.00 -1.26 0.01 0.00 1.34 0.00 0.00 72.50 72.59 3k3s s THR 80 CO 0.00 -0.63 -0.19 -0.60 -0.54 0.00 0.00 174.62 172.66 3k3s s ARG 81 N -3.60 2.57 0.00 3.99 6.06 -0.45 -4.18 118.95 123.34 3k3s s ARG 81 Ca 0.03 -0.70 0.00 0.00 -2.50 0.00 0.00 55.73 52.56 3k3s s ARG 81 Cb 0.04 -2.05 0.00 0.00 0.06 0.00 0.00 34.95 33.00 3k3s s ARG 81 CO -0.10 0.05 0.00 0.25 -2.50 0.00 0.00 175.30 173.00 3k3s n THR 82 N 3.86 0.00 -3.38 4.11 -2.24 -1.26 -0.87 114.28 114.49 3k3s n THR 82 Ca -0.20 0.00 -0.17 0.00 -2.27 0.00 0.00 64.05 61.41 3k3s n THR 82 Cb 0.52 0.00 -0.09 0.00 -2.10 0.00 0.00 70.33 68.66 3k3s n THR 82 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 3k3s s ASN 83 N 0.42 1.44 0.00 3.42 2.20 -1.12 -4.78 114.94 116.51 3k3s s ASN 83 Ca 0.00 -1.11 0.00 0.00 -0.94 0.00 0.00 52.86 50.81 3k3s s ASN 83 Cb 0.00 0.53 0.00 0.00 -2.00 0.00 0.00 41.25 39.78 3k3s s ASN 83 CO 0.00 -0.33 0.00 0.18 -2.94 0.00 0.00 177.10 174.01