#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 1.60 -3.69 1.61 1.13 -1.26 -5.09 117.38 111.67 3k3s n GLN 2 Ca 0.00 -0.03 -0.08 0.00 -1.94 0.00 0.00 57.00 54.95 3k3s n GLN 2 Cb 0.00 -0.26 -0.02 0.00 0.11 0.00 0.00 30.24 30.07 3k3s n GLN 2 CO 0.00 0.00 0.00 1.52 -1.44 0.00 0.00 177.06 177.14 3k3s s TYR 3 N -0.24 -0.28 -0.04 1.08 -0.85 -1.26 -0.91 117.35 114.85 3k3s s TYR 3 Ca 0.00 -0.05 -0.02 0.00 -0.52 0.00 0.00 57.07 56.48 3k3s s TYR 3 Cb 0.00 0.64 0.03 0.00 0.38 0.00 0.00 41.96 43.01 3k3s s TYR 3 CO 0.00 -0.99 0.09 -1.50 -1.52 0.00 0.00 175.55 171.62 3k3s s ILE 4 N -3.67 -0.04 -0.38 -3.49 2.07 -0.22 -4.85 121.20 110.61 3k3s s ILE 4 Ca 0.08 0.16 -0.13 0.00 -1.41 0.00 0.00 60.65 59.35 3k3s s ILE 4 Cb -0.03 -0.16 0.02 0.00 0.13 0.00 0.00 42.46 42.42 3k3s s ILE 4 CO -0.01 0.06 0.25 -0.75 -1.91 0.00 0.00 174.94 172.59 3k3s s LYS 5 N 0.90 3.02 0.10 3.50 2.20 -1.26 -1.05 119.74 127.16 3k3s s LYS 5 Ca -0.07 -0.96 -0.11 0.00 -0.36 0.00 0.00 55.97 54.47 3k3s s LYS 5 Cb -0.10 -3.84 -0.16 0.00 -1.51 0.00 0.00 37.83 32.23 3k3s s LYS 5 CO -0.04 -0.66 1.27 0.82 -0.36 0.00 0.00 175.35 176.38 3k3s h ILE 6 N 5.70 1.31 -3.96 5.43 2.04 -1.98 -3.44 117.51 122.60 3k3s h ILE 6 Ca -0.27 -2.19 -0.33 0.00 1.00 0.00 0.00 64.86 63.07 3k3s h ILE 6 Cb 1.12 2.24 -0.25 0.00 -0.74 0.00 0.00 36.82 39.20 3k3s h ILE 6 CO 0.69 0.68 -0.75 -2.28 0.00 0.00 0.00 178.15 176.48 3k3s s HIS 7 N -3.47 0.71 0.34 1.37 5.04 -1.26 -4.92 115.29 113.10 3k3s s HIS 7 Ca -0.09 -0.32 0.13 0.00 -1.54 0.00 0.00 55.06 53.24 3k3s s HIS 7 Cb 0.08 -0.43 0.98 0.00 0.04 0.00 0.00 32.58 33.24 3k3s s HIS 7 CO 0.90 -0.03 1.72 0.00 -2.34 0.00 0.00 174.74 174.99 3k3s h ALA 8 N 5.15 1.93 0.00 1.58 0.00 -1.97 -1.06 119.26 124.89 3k3s h ALA 8 Ca -0.33 0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.70 3k3s h ALA 8 Cb 1.19 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.03 3k3s h ALA 8 CO 0.45 -0.42 0.00 1.28 0.00 0.00 0.00 179.25 180.56 3k3s n LEU 9 N -4.86 0.00 -4.77 0.00 4.77 -1.26 -4.94 117.00 105.94 3k3s n LEU 9 Ca 0.28 0.36 -0.38 0.00 -0.03 0.00 0.00 56.01 56.24 3k3s n LEU 9 Cb 0.83 -0.36 -0.01 0.00 -2.33 0.00 0.00 43.42 41.55 3k3s n LEU 9 CO 0.17 -0.03 0.85 -1.81 -1.33 0.00 0.00 177.39 175.24 3k3s s ASP 10 N -2.72 6.32 -0.04 -1.43 1.01 -0.40 -4.86 116.67 114.54 3k3s s ASP 10 Ca 0.21 2.37 0.13 0.00 0.71 0.00 0.00 52.55 55.97 3k3s s ASP 10 Cb 0.18 -2.61 0.40 0.00 1.01 0.00 0.00 42.92 41.90 3k3s s ASP 10 CO 0.44 -0.82 1.33 -0.46 0.21 0.00 0.00 175.17 175.88 3k3s n ASN 11 N -0.19 3.32 -4.06 0.27 0.23 -0.58 -4.95 115.26 109.31 3k3s n ASN 11 Ca 0.06 -2.23 -0.15 0.00 -0.53 0.00 0.00 54.58 51.73 3k3s n ASN 11 Cb 0.47 -0.33 -0.12 0.00 -2.08 0.00 0.00 39.78 37.71 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 -1.41 0.62 0.29 3.53 -7.23 -1.23 -0.40 120.40 114.57 3k3s s VAL 12 Ca 0.31 -0.89 0.10 0.00 -1.81 0.00 0.00 61.98 59.69 3k3s s VAL 12 Cb 0.19 -0.63 -0.05 0.00 0.56 0.00 0.00 36.38 36.45 3k3s s VAL 12 CO 0.16 -0.21 -0.04 0.00 -0.31 0.00 0.00 175.10 174.70 3k3s s ALA 13 N -1.02 3.09 -0.21 1.32 0.00 -0.62 -4.68 121.76 119.64 3k3s s ALA 13 Ca -0.05 -1.78 -0.06 0.00 0.00 0.00 0.00 51.96 50.06 3k3s s ALA 13 Cb -0.08 -0.56 -0.03 0.00 0.00 0.00 0.00 23.12 22.45 3k3s s ALA 13 CO 0.00 0.22 0.03 0.08 0.00 0.00 0.00 175.76 176.10 3k3s s VAL 14 N -2.42 4.28 0.17 0.00 1.01 -0.21 -1.36 120.40 121.87 3k3s s VAL 14 Ca 0.32 -0.20 -0.32 0.00 0.00 0.00 0.00 61.98 61.78 3k3s s VAL 14 Cb -0.05 -2.95 -0.12 0.00 0.00 0.00 0.00 36.38 33.27 3k3s s VAL 14 CO 0.19 0.41 1.75 0.00 0.00 0.00 0.00 175.10 177.45 3k3s n ALA 15 N 4.19 2.38 0.97 5.51 0.00 -0.44 -1.05 120.51 132.08 3k3s n ALA 15 Ca -0.17 0.37 0.11 0.00 0.00 0.00 0.00 53.44 53.76 3k3s n ALA 15 Cb 0.52 -2.52 0.02 0.00 0.00 0.00 0.00 19.45 17.47 3k3s n ALA 15 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3k3s n LEU 16 N 4.53 2.25 -4.11 0.00 4.77 -0.09 -0.36 117.00 124.00 3k3s n LEU 16 Ca 0.17 -0.83 -0.11 0.00 -0.03 0.00 0.00 56.01 55.22 3k3s n LEU 16 Cb 0.35 0.00 -0.08 0.00 -2.33 0.00 0.00 43.42 41.35 3k3s n LEU 16 CO 0.65 0.41 -0.09 0.00 -1.33 0.00 0.00 177.39 177.02 3k3s s ALA 17 N -2.29 0.59 -0.23 -1.18 0.00 -1.22 -4.87 121.76 112.56 3k3s s ALA 17 Ca 0.20 -1.35 -0.29 0.00 0.00 0.00 0.00 51.96 50.53 3k3s s ALA 17 Cb 0.18 1.20 -0.02 0.00 0.00 0.00 0.00 23.12 24.48 3k3s s ALA 17 CO 0.48 -0.67 1.50 -0.51 0.00 0.00 0.00 175.76 176.57 3k3s s ASP 18 N -3.09 6.52 -0.14 0.00 1.01 -1.26 -3.39 116.67 116.32 3k3s s ASP 18 Ca 0.31 1.54 -0.07 0.00 0.71 0.00 0.00 52.55 55.04 3k3s s ASP 18 Cb 0.04 -2.53 -0.04 0.00 1.01 0.00 0.00 42.92 41.40 3k3s s ASP 18 CO 0.09 -1.15 0.11 -0.76 0.21 0.00 0.00 175.17 173.67 3k3s s LEU 19 N 4.77 4.14 0.22 1.23 1.43 0.19 -4.91 118.68 125.75 3k3s s LEU 19 Ca 0.66 0.31 -0.20 0.00 -1.03 0.00 0.00 54.13 53.87 3k3s s LEU 19 Cb -0.23 -2.02 -0.08 0.00 0.03 0.00 0.00 46.19 43.89 3k3s s LEU 19 CO 0.26 0.32 0.73 0.00 0.23 0.00 0.00 176.35 177.89 3k3s s ALA 20 N -0.47 3.41 0.32 4.21 0.00 -1.26 -0.98 121.76 126.99 3k3s s ALA 20 Ca 0.11 0.17 -0.26 0.00 0.00 0.00 0.00 51.96 51.98 3k3s s ALA 20 Cb -0.12 -2.83 -0.14 0.00 0.00 0.00 0.00 23.12 20.04 3k3s s ALA 20 CO 0.02 0.33 0.79 -1.91 0.00 0.00 0.00 175.76 174.98 3k3s n GLU 21 N 0.73 0.88 0.00 0.00 2.13 -1.24 -1.06 120.64 122.08 3k3s n GLU 21 Ca -0.02 0.31 0.00 0.00 0.66 0.00 0.00 57.16 58.11 3k3s n GLU 21 Cb 0.51 -1.61 0.00 0.00 0.27 0.00 0.00 31.44 30.61 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 1.52 2.45 3.71 8.31 0.00 0.16 -4.92 105.19 116.43 3k3s n GLY 22 Ca 0.12 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.71 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 0.21 -3.31 2.61 -1.04 -0.23 -4.61 114.28 105.91 3k3s n THR 23 Ca 0.00 -0.05 -0.41 0.00 -2.04 0.00 0.00 64.05 61.55 3k3s n THR 23 Cb 0.00 -1.89 -0.08 0.00 -1.82 0.00 0.00 70.33 66.53 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 0.79 3.63 -0.17 -2.82 2.02 -1.26 -0.91 118.70 119.98 3k3s s GLU 24 Ca 0.74 -0.23 -0.06 0.00 0.02 0.00 0.00 54.97 55.43 3k3s s GLU 24 Cb -0.54 -3.79 -0.04 0.00 0.10 0.00 0.00 34.13 29.86 3k3s s GLU 24 CO 0.36 -0.57 0.03 0.08 0.02 0.00 0.00 175.26 175.18 3k3s s VAL 25 N 2.23 4.47 -0.15 2.63 1.01 0.56 -4.97 120.40 126.18 3k3s s VAL 25 Ca 0.16 -0.15 0.00 0.00 0.00 0.00 0.00 61.98 61.99 3k3s s VAL 25 Cb -0.16 -3.00 0.02 0.00 0.00 0.00 0.00 36.38 33.25 3k3s s VAL 25 CO 0.12 0.47 -0.13 -0.55 0.00 0.00 0.00 175.10 175.02 3k3s s SER 26 N 0.35 2.73 -0.12 3.32 0.15 -1.26 -1.07 113.70 117.80 3k3s s SER 26 Ca 0.00 -0.52 -0.09 0.00 0.70 0.00 0.00 55.95 56.04 3k3s s SER 26 Cb -0.13 -1.16 0.04 0.00 -1.71 0.00 0.00 66.02 63.06 3k3s s SER 26 CO 0.01 -0.07 0.31 0.54 1.20 0.00 0.00 173.24 175.23 3k3s s VAL 27 N 1.49 -0.01 0.00 4.45 0.11 -0.26 -5.00 120.40 121.18 3k3s s VAL 27 Ca 0.04 0.05 0.00 0.00 -2.93 0.00 0.00 61.98 59.14 3k3s s VAL 27 Cb -0.13 -0.45 0.00 0.00 -1.53 0.00 0.00 36.38 34.27 3k3s s VAL 27 CO -0.10 0.02 0.00 -0.67 -3.33 0.00 0.00 175.10 171.02 3k3s n ASP 28 N 3.42 -0.73 -1.81 3.54 -0.08 -1.26 -1.29 116.55 118.34 3k3s n ASP 28 Ca -0.17 0.00 -0.13 0.00 -1.51 0.00 0.00 54.79 52.98 3k3s n ASP 28 Cb 0.56 0.00 0.03 0.00 2.34 0.00 0.00 41.12 44.05 3k3s n ASP 28 CO 0.00 0.00 0.00 -3.20 0.12 0.00 0.00 177.20 174.12 3k3s n ASN 29 N -3.30 6.23 -4.12 1.67 2.85 -1.26 -4.86 115.26 112.47 3k3s n ASN 29 Ca 0.00 -2.93 -0.24 0.00 -0.11 0.00 0.00 54.58 51.30 3k3s n ASN 29 Cb 0.00 -1.08 -0.16 0.00 1.24 0.00 0.00 39.78 39.79 3k3s n ASN 29 CO 0.00 0.00 0.00 -1.10 -2.11 0.00 0.00 177.26 174.05 3k3s s GLN 30 N -1.42 1.46 -0.10 1.20 -0.21 -0.41 -5.13 119.66 115.04 3k3s s GLN 30 Ca 0.25 -0.54 0.01 0.00 0.02 0.00 0.00 55.36 55.09 3k3s s GLN 30 Cb 0.19 -1.33 0.02 0.00 1.00 0.00 0.00 33.01 32.89 3k3s s GLN 30 CO -0.01 0.26 -0.12 0.99 -2.12 0.00 0.00 175.29 174.30 3k3s s THR 31 N -0.10 1.26 0.11 -0.19 2.01 -1.26 -1.10 115.64 116.38 3k3s s THR 31 Ca 0.00 -0.49 0.05 0.00 0.31 0.00 0.00 61.69 61.56 3k3s s THR 31 Cb -0.09 -1.19 -0.04 0.00 0.01 0.00 0.00 72.50 71.19 3k3s s THR 31 CO 0.01 0.40 -0.11 0.68 -0.69 0.00 0.00 174.62 174.90 3k3s s VAL 32 N 1.15 1.11 -0.20 3.82 -7.23 -0.23 -4.98 120.40 113.85 3k3s s VAL 32 Ca -0.04 -1.74 -0.05 0.00 -1.81 0.00 0.00 61.98 58.34 3k3s s VAL 32 Cb -0.14 -1.50 -0.02 0.00 0.56 0.00 0.00 36.38 35.28 3k3s s VAL 32 CO -0.03 -0.54 -0.02 -0.89 -0.31 0.00 0.00 175.10 173.31 3k3s s THR 33 N -2.48 3.76 0.14 5.32 2.01 -1.26 -0.32 115.64 122.81 3k3s s THR 33 Ca 0.08 -0.38 -0.31 0.00 0.31 0.00 0.00 61.69 61.39 3k3s s THR 33 Cb -0.03 -2.70 -0.10 0.00 0.01 0.00 0.00 72.50 69.69 3k3s s THR 33 CO 0.01 0.43 1.62 -0.76 -0.69 0.00 0.00 174.62 175.23 3k3s s LEU 34 N 1.12 4.37 0.00 4.42 1.43 -0.09 -4.46 118.68 125.48 3k3s s LEU 34 Ca 0.02 2.62 0.27 0.00 -1.03 0.00 0.00 54.13 56.01 3k3s s LEU 34 Cb -0.14 -3.59 0.94 0.00 0.03 0.00 0.00 46.19 43.43 3k3s s LEU 34 CO 0.01 -0.86 1.68 0.54 0.23 0.00 0.00 176.35 177.94 3k3s n ARG 35 N 4.47 0.78 -3.69 1.70 1.74 -0.54 -0.66 116.66 120.45 3k3s n ARG 35 Ca 0.15 -0.40 -0.07 0.00 -0.77 0.00 0.00 57.85 56.76 3k3s n ARG 35 Cb 0.39 -1.49 -0.02 0.00 -1.02 0.00 0.00 32.46 30.32 3k3s n ARG 35 CO 0.00 0.00 0.00 1.14 -1.52 0.00 0.00 177.63 177.25 3k3s s GLN 36 N -2.49 1.39 0.19 5.56 0.00 -1.26 -4.88 119.66 118.17 3k3s s GLN 36 Ca 0.26 -0.70 -0.33 0.00 -0.00 0.00 0.00 55.36 54.59 3k3s s GLN 36 Cb 0.20 0.52 -0.13 0.00 0.00 0.00 0.00 33.01 33.59 3k3s s GLN 36 CO 0.50 -0.63 1.60 -0.25 0.00 0.00 0.00 175.29 176.51 3k3s n ASP 37 N -0.42 3.36 -4.07 12.60 8.00 -1.26 -3.61 116.55 131.16 3k3s n ASP 37 Ca -0.08 1.09 -0.32 0.00 0.71 0.00 0.00 54.79 56.19 3k3s n ASP 37 Cb 0.61 -1.48 -0.15 0.00 -0.02 0.00 0.00 41.12 40.08 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 0.83 2.05 0.63 2.53 1.01 -0.15 -4.90 120.40 122.40 3k3s s VAL 38 Ca 0.76 -1.36 -0.18 0.00 0.00 0.00 0.00 61.98 61.20 3k3s s VAL 38 Cb -0.62 -2.08 -0.02 0.00 0.00 0.00 0.00 36.38 33.67 3k3s s VAL 38 CO 0.38 0.14 1.26 0.00 0.00 0.00 0.00 175.10 176.89 3k3s s ALA 39 N 1.20 2.42 0.36 5.51 0.00 -1.26 -0.63 121.76 129.36 3k3s s ALA 39 Ca -0.04 1.13 -0.28 0.00 0.00 0.00 0.00 51.96 52.77 3k3s s ALA 39 Cb -0.18 -3.52 -0.12 0.00 0.00 0.00 0.00 23.12 19.31 3k3s s ALA 39 CO -0.08 -1.47 1.34 2.89 0.00 0.00 0.00 175.76 178.45 3k3s n ARG 40 N -1.84 2.25 0.00 0.00 1.85 -1.22 -2.26 116.66 115.44 3k3s n ARG 40 Ca 0.15 0.79 0.00 0.00 -1.00 0.00 0.00 57.85 57.79 3k3s n ARG 40 Cb 0.49 -2.43 0.00 0.00 -1.05 0.00 0.00 32.46 29.47 3k3s n ARG 40 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3k3s n GLY 41 N 0.69 2.26 3.91 2.89 0.00 0.52 -4.96 105.19 110.49 3k3s n GLY 41 Ca 0.04 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.38 3.49 0.22 1.61 3.76 -0.96 -4.79 115.29 116.25 3k3s s HIS 42 Ca 0.00 0.63 -0.09 0.00 -0.15 0.00 0.00 55.06 55.46 3k3s s HIS 42 Cb 0.00 -2.11 -0.07 0.00 1.11 0.00 0.00 32.58 31.51 3k3s s HIS 42 CO 0.00 0.07 0.52 0.15 -0.85 0.00 0.00 174.74 174.64 3k3s s LYS 43 N -3.91 3.77 0.05 1.40 1.02 -1.26 -1.32 119.74 119.48 3k3s s LYS 43 Ca 0.44 0.21 0.02 0.00 0.02 0.00 0.00 55.97 56.66 3k3s s LYS 43 Cb -0.10 -2.68 -0.03 0.00 -0.52 0.00 0.00 37.83 34.50 3k3s s LYS 43 CO 0.34 0.34 -0.07 -0.59 -0.92 0.00 0.00 175.35 174.45 3k3s s PHE 44 N -1.80 0.63 0.13 3.18 -0.71 -0.46 -1.49 117.98 117.45 3k3s s PHE 44 Ca 0.46 -0.59 -0.30 0.00 -1.04 0.00 0.00 56.93 55.46 3k3s s PHE 44 Cb -0.11 -0.38 -0.07 0.00 -1.21 0.00 0.00 43.02 41.24 3k3s s PHE 44 CO 0.22 -0.12 1.25 0.00 -1.34 0.00 0.00 175.22 175.22 3k3s s ALA 45 N -1.84 3.46 -0.44 1.99 0.00 -0.27 -1.60 121.76 123.07 3k3s s ALA 45 Ca -0.07 0.96 0.23 0.00 0.00 0.00 0.00 51.96 53.09 3k3s s ALA 45 Cb -0.07 -3.46 0.16 0.00 0.00 0.00 0.00 23.12 19.75 3k3s s ALA 45 CO -0.01 -0.46 1.18 -0.07 0.00 0.00 0.00 175.76 176.40 3k3s h LEU 46 N 6.14 0.00 -7.85 0.00 3.38 -1.06 0.10 115.31 116.03 3k3s h LEU 46 Ca -0.43 -0.11 -0.07 0.00 0.09 0.00 0.00 57.88 57.35 3k3s h LEU 46 Cb 1.21 0.00 -0.12 0.00 0.09 0.00 0.00 40.66 41.84 3k3s h LEU 46 CO 0.80 0.06 -0.20 0.42 0.09 0.00 0.00 178.44 179.60 3k3s s THR 47 N -3.27 0.07 0.42 0.22 -4.23 -1.25 -4.79 115.64 102.81 3k3s s THR 47 Ca 0.03 -1.09 -0.26 0.00 -1.18 0.00 0.00 61.69 59.19 3k3s s THR 47 Cb 0.11 -1.61 -0.09 0.00 1.34 0.00 0.00 72.50 72.25 3k3s s THR 47 CO 0.76 -0.30 1.37 0.47 -0.54 0.00 0.00 174.62 176.37 3k3s n ASP 48 N -0.23 3.06 -3.90 3.99 8.00 -1.26 -3.65 116.55 122.56 3k3s n ASP 48 Ca -0.10 1.14 -0.29 0.00 0.71 0.00 0.00 54.79 56.24 3k3s n ASP 48 Cb 0.63 -1.56 -0.16 0.00 -0.02 0.00 0.00 41.12 40.01 3k3s n ASP 48 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3k3s s ILE 49 N -1.18 1.22 0.46 0.53 1.01 0.26 -4.91 121.20 118.60 3k3s s ILE 49 Ca 0.60 -0.79 -0.23 0.00 0.00 0.00 0.00 60.65 60.22 3k3s s ILE 49 Cb -0.48 -1.43 -0.07 0.00 0.01 0.00 0.00 42.46 40.49 3k3s s ILE 49 CO 0.59 0.06 1.23 0.00 0.00 0.00 0.00 174.94 176.82 3k3s s ALA 50 N 1.57 3.01 0.05 9.38 0.00 -1.26 -0.41 121.76 134.10 3k3s s ALA 50 Ca -0.01 1.08 -0.38 0.00 0.00 0.00 0.00 51.96 52.65 3k3s s ALA 50 Cb -0.16 -3.44 -0.18 0.00 0.00 0.00 0.00 23.12 19.34 3k3s s ALA 50 CO -0.07 -0.83 1.21 1.17 0.00 0.00 0.00 175.76 177.24 3k3s n LYS 51 N -0.43 0.63 0.00 0.00 4.81 -1.25 -1.11 118.16 120.82 3k3s n LYS 51 Ca 0.07 0.23 0.00 0.00 -0.87 0.00 0.00 58.31 57.74 3k3s n LYS 51 Cb 0.46 -1.80 0.00 0.00 0.02 0.00 0.00 35.03 33.71 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 2.06 2.18 3.92 3.14 0.00 -0.22 -4.94 105.19 111.33 3k3s n GLY 52 Ca 0.19 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.62 3.54 0.31 4.61 0.00 -0.27 -4.69 121.76 122.65 3k3s s ALA 53 Ca 0.00 -0.71 -0.29 0.00 0.00 0.00 0.00 51.96 50.96 3k3s s ALA 53 Cb 0.00 -2.37 -0.10 0.00 0.00 0.00 0.00 23.12 20.65 3k3s s ALA 53 CO 0.00 -0.25 1.31 -0.80 0.00 0.00 0.00 175.76 176.02 3k3s s ASN 54 N -4.10 6.80 -0.14 0.00 0.01 -1.26 -1.31 114.94 114.93 3k3s s ASN 54 Ca 0.45 2.64 -0.21 0.00 -0.71 0.00 0.00 52.86 55.04 3k3s s ASN 54 Cb -0.10 -2.64 -0.03 0.00 0.41 0.00 0.00 41.25 38.88 3k3s s ASN 54 CO 0.41 -0.53 0.60 -0.69 -1.51 0.00 0.00 177.10 175.38 3k3s s VAL 55 N -0.94 5.07 -0.15 1.60 1.01 0.82 -4.86 120.40 122.95 3k3s s VAL 55 Ca 0.50 1.19 -0.01 0.00 0.00 0.00 0.00 61.98 63.66 3k3s s VAL 55 Cb -0.39 -3.93 -0.01 0.00 0.00 0.00 0.00 36.38 32.04 3k3s s VAL 55 CO 0.50 0.20 -0.13 -0.63 0.00 0.00 0.00 175.10 175.05 3k3s s ILE 56 N 1.29 2.96 -0.08 2.22 -1.09 -1.26 -0.48 121.20 124.76 3k3s s ILE 56 Ca 0.30 -0.68 -0.15 0.00 -2.23 0.00 0.00 60.65 57.89 3k3s s ILE 56 Cb -0.16 -2.26 0.03 0.00 -1.58 0.00 0.00 42.46 38.49 3k3s s ILE 56 CO 0.12 0.51 0.37 -0.75 -1.23 0.00 0.00 174.94 173.96 3k3s s LYS 57 N 0.67 0.59 0.00 2.79 2.20 -0.47 -1.52 119.74 123.99 3k3s s LYS 57 Ca -0.07 0.18 0.00 0.00 -0.36 0.00 0.00 55.97 55.72 3k3s s LYS 57 Cb -0.15 0.27 0.00 0.00 -1.51 0.00 0.00 37.83 36.44 3k3s s LYS 57 CO 0.02 -0.13 0.00 0.66 -0.36 0.00 0.00 175.35 175.54 3k3s n TYR 58 N 2.01 0.00 -0.70 4.03 4.01 -1.26 -1.10 117.16 124.15 3k3s n TYR 58 Ca -0.17 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.57 3k3s n TYR 58 Cb 0.57 -1.84 0.00 0.00 -0.31 0.00 0.00 39.34 37.76 3k3s n TYR 58 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3k3s n GLY 59 N 0.68 0.79 3.41 2.72 0.00 -1.26 -4.85 105.19 106.67 3k3s n GLY 59 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 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 2.39 -0.41 0.99 1.43 -0.26 -4.98 118.68 117.84 3k3s s LEU 60 Ca 0.00 -0.82 -0.28 0.00 -1.03 0.00 0.00 54.13 52.00 3k3s s LEU 60 Cb 0.00 -1.18 0.00 0.00 0.03 0.00 0.00 46.19 45.05 3k3s s LEU 60 CO 0.00 0.14 1.54 -2.16 0.23 0.00 0.00 176.35 176.10 3k3s s PRO 61 N -2.42 3.44 0.00 1.29 0.05 -1.26 -1.36 135.00 134.74 3k3s s PRO 61 Ca 0.18 1.02 0.24 0.00 0.05 0.00 0.00 61.00 62.48 3k3s s PRO 61 Cb -0.09 -4.10 0.16 0.00 0.05 0.00 0.00 34.50 30.52 3k3s s PRO 61 CO 0.08 -1.73 1.22 0.44 0.05 0.00 0.00 177.00 177.06 3k3s n ILE 62 N 7.17 0.00 -3.50 0.56 -5.35 0.37 -4.86 119.36 113.75 3k3s n ILE 62 Ca 0.18 -0.40 0.00 0.00 -0.27 0.00 0.00 62.75 62.26 3k3s n ILE 62 Cb 0.48 1.36 0.00 0.00 -1.74 0.00 0.00 39.64 39.74 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 1.37 -1.17 3.21 3.28 0.00 -1.22 0.58 105.19 111.24 3k3s n GLY 63 Ca 0.12 -0.99 -0.10 0.00 0.00 0.00 0.00 46.02 45.06 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 0.03 -0.05 1.61 1.13 -0.07 -0.13 117.35 116.87 3k3s s TYR 64 Ca 0.00 -0.31 -0.30 0.00 -1.41 0.00 0.00 57.07 55.05 3k3s s TYR 64 Cb 0.00 0.01 -0.03 0.00 -1.10 0.00 0.00 41.96 40.84 3k3s s TYR 64 CO 0.00 -0.50 1.09 0.00 -2.51 0.00 0.00 175.55 173.63 3k3s s ALA 65 N -3.07 3.40 -0.55 9.51 0.00 -0.43 -1.52 121.76 129.09 3k3s s ALA 65 Ca -0.01 0.54 0.26 0.00 0.00 0.00 0.00 51.96 52.74 3k3s s ALA 65 Cb 0.01 -3.45 0.80 0.00 0.00 0.00 0.00 23.12 20.48 3k3s s ALA 65 CO -0.07 -0.58 1.75 -0.07 0.00 0.00 0.00 175.76 176.79 3k3s h LEU 66 N 7.76 0.00 -8.18 0.00 3.38 -1.50 -0.57 115.31 116.19 3k3s h LEU 66 Ca -0.35 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.57 3k3s h LEU 66 Cb 1.17 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 41.86 3k3s h LEU 66 CO 0.84 0.00 0.02 0.00 0.09 0.00 0.00 178.44 179.39 3k3s s ALA 67 N -3.21 -0.42 0.24 1.53 0.00 -1.26 -4.79 121.76 113.85 3k3s s ALA 67 Ca 0.08 -0.81 -0.30 0.00 0.00 0.00 0.00 51.96 50.92 3k3s s ALA 67 Cb 0.10 0.97 -0.10 0.00 0.00 0.00 0.00 23.12 24.08 3k3s s ALA 67 CO 0.56 -0.91 1.52 -0.51 0.00 0.00 0.00 175.76 176.42 3k3s s ASP 68 N -3.03 6.56 -0.10 0.00 1.01 -1.26 -3.79 116.67 116.05 3k3s s ASP 68 Ca 0.20 2.74 0.04 0.00 0.71 0.00 0.00 52.55 56.23 3k3s s ASP 68 Cb -0.03 -2.62 -0.00 0.00 1.01 0.00 0.00 42.92 41.28 3k3s s ASP 68 CO 0.11 -0.79 -0.24 -0.63 0.21 0.00 0.00 175.17 173.83 3k3s s ILE 69 N 0.26 2.09 0.15 0.77 1.01 0.45 -4.89 121.20 121.03 3k3s s ILE 69 Ca 0.63 -1.01 -0.15 0.00 0.00 0.00 0.00 60.65 60.12 3k3s s ILE 69 Cb -0.44 -1.80 -0.07 0.00 0.01 0.00 0.00 42.46 40.16 3k3s s ILE 69 CO 0.42 0.56 0.57 0.00 0.00 0.00 0.00 174.94 176.48 3k3s s ALA 70 N 0.34 3.56 -0.10 9.38 0.00 -1.26 -0.57 121.76 133.11 3k3s s ALA 70 Ca -0.19 -0.08 -0.39 0.00 0.00 0.00 0.00 51.96 51.30 3k3s s ALA 70 Cb -0.18 -2.57 -0.17 0.00 0.00 0.00 0.00 23.12 20.20 3k3s s ALA 70 CO 0.09 0.43 1.45 0.00 0.00 0.00 0.00 175.76 177.73 3k3s n ALA 71 N 0.90 -1.22 -0.01 0.00 0.00 -1.24 -1.29 120.51 117.65 3k3s n ALA 71 Ca -0.06 0.49 0.00 0.00 0.00 0.00 0.00 53.44 53.87 3k3s n ALA 71 Cb 0.52 -2.05 0.00 0.00 0.00 0.00 0.00 19.45 17.91 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 3.02 0.44 3.81 0.00 0.00 0.35 -4.73 105.19 108.08 3k3s n GLY 72 Ca 0.22 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.91 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 -0.86 4.04 0.22 1.61 2.02 -0.41 -1.47 118.70 123.86 3k3s s GLU 73 Ca 0.00 1.26 -0.31 0.00 0.02 0.00 0.00 54.97 55.93 3k3s s GLU 73 Cb 0.00 -2.17 -0.11 0.00 0.10 0.00 0.00 34.13 31.95 3k3s s GLU 73 CO 0.00 -0.21 1.60 -1.58 0.02 0.00 0.00 175.26 175.09 3k3s s HIS 74 N -2.05 2.93 -0.31 1.61 5.65 -1.26 -1.11 115.29 120.75 3k3s s HIS 74 Ca 0.64 0.64 -0.05 0.00 0.25 0.00 0.00 55.06 56.54 3k3s s HIS 74 Cb -0.13 -4.01 0.04 0.00 -1.18 0.00 0.00 32.58 27.29 3k3s s HIS 74 CO 0.17 -3.63 0.06 0.08 -0.65 0.00 0.00 174.74 170.77 3k3s s VAL 75 N 0.69 3.52 0.00 0.89 1.01 -0.56 -4.88 120.40 121.07 3k3s s VAL 75 Ca 0.68 -1.11 0.00 0.00 0.00 0.00 0.00 61.98 61.56 3k3s s VAL 75 Cb -0.46 -2.95 0.00 0.00 0.00 0.00 0.00 36.38 32.97 3k3s s VAL 75 CO 0.38 -0.07 0.00 1.57 0.00 0.00 0.00 175.10 176.97 3k3s n HIS 76 N 4.76 -0.20 0.25 5.22 -0.00 -1.26 -4.26 115.22 119.72 3k3s n HIS 76 Ca -0.13 0.00 0.09 0.00 -0.00 0.00 0.00 57.72 57.67 3k3s n HIS 76 Cb 0.45 0.00 0.63 0.00 -0.00 0.00 0.00 29.99 31.07 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 1.86 1.59 0.00 1.57 0.00 -1.97 0.49 119.26 122.80 3k3s h ALA 77 Ca 0.00 -0.11 -0.07 0.00 0.00 0.00 0.00 54.91 54.73 3k3s h ALA 77 Cb 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 3k3s h ALA 77 CO 0.00 0.16 -0.32 1.12 0.00 0.00 0.00 179.25 180.21 3k3s h HIS 78 N 0.00 0.00 0.00 0.00 -0.00 -1.97 -3.35 115.15 109.83 3k3s h HIS 78 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 3k3s h HIS 78 Cb 0.25 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.66 3k3s h HIS 78 CO 0.00 0.32 0.00 0.27 -0.00 0.00 0.00 177.93 178.52 3k3s n ASN 79 N -4.04 0.79 -3.93 3.10 0.23 -0.91 -4.96 115.26 105.55 3k3s n ASN 79 Ca -0.02 -1.31 -0.09 0.00 -0.53 0.00 0.00 54.58 52.63 3k3s n ASN 79 Cb 0.37 0.00 -0.09 0.00 -2.08 0.00 0.00 39.78 37.98 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 -0.31 0.15 -0.16 5.53 -4.23 0.12 -1.23 115.64 115.50 3k3s s THR 80 Ca 0.00 -1.26 0.02 0.00 -1.18 0.00 0.00 61.69 59.27 3k3s s THR 80 Cb 0.00 -1.19 0.01 0.00 1.34 0.00 0.00 72.50 72.67 3k3s s THR 80 CO 0.00 -0.70 -0.21 -0.13 -0.54 0.00 0.00 174.62 173.05 3k3s s ARG 81 N -3.33 3.01 0.58 3.99 1.81 -0.57 -4.42 118.95 120.02 3k3s s ARG 81 Ca 0.01 -0.84 -0.14 0.00 -1.72 0.00 0.00 55.73 53.05 3k3s s ARG 81 Cb 0.03 -2.51 -0.05 0.00 -0.45 0.00 0.00 34.95 31.97 3k3s s ARG 81 CO -0.08 -0.11 1.02 0.95 -0.68 0.00 0.00 175.30 176.40 3k3s s THR 82 N 1.05 4.51 -2.68 0.02 -4.23 -1.26 -0.89 115.64 112.15 3k3s s THR 82 Ca -0.01 0.99 0.24 0.00 -1.18 0.00 0.00 61.69 61.73 3k3s s THR 82 Cb -0.14 -3.73 0.34 0.00 1.34 0.00 0.00 72.50 70.31 3k3s s THR 82 CO -0.07 -0.89 1.35 0.59 -0.54 0.00 0.00 174.62 175.06 3k3s n ASN 83 N -2.27 3.30 -0.66 3.99 3.02 0.20 -4.87 115.26 117.96 3k3s n ASN 83 Ca 0.07 -2.00 0.08 0.00 -0.03 0.00 0.00 54.58 52.70 3k3s n ASN 83 Cb 0.54 -0.16 0.07 0.00 -0.61 0.00 0.00 39.78 39.62 3k3s n ASN 83 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82