#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 2.58 -3.57 1.61 1.13 -1.26 -5.11 117.38 112.76 3k3s n GLN 2 Ca 0.00 0.00 -0.14 0.00 -1.94 0.00 0.00 57.00 54.92 3k3s n GLN 2 Cb 0.00 -0.27 -0.05 0.00 0.11 0.00 0.00 30.24 30.03 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 -0.25 -0.44 -0.07 1.08 -0.85 -1.26 -0.74 117.35 114.82 3k3s s TYR 3 Ca 0.00 0.53 0.01 0.00 -0.52 0.00 0.00 57.07 57.09 3k3s s TYR 3 Cb 0.00 0.34 0.02 0.00 0.38 0.00 0.00 41.96 42.70 3k3s s TYR 3 CO 0.00 -0.63 -0.08 -1.50 -1.52 0.00 0.00 175.55 171.81 3k3s s ILE 4 N -2.30 0.89 -0.40 -3.49 2.07 -0.18 -4.88 121.20 112.90 3k3s s ILE 4 Ca -0.06 -0.29 -0.17 0.00 -1.41 0.00 0.00 60.65 58.71 3k3s s ILE 4 Cb -0.01 -0.87 0.01 0.00 0.13 0.00 0.00 42.46 41.73 3k3s s ILE 4 CO -0.01 0.31 0.46 -0.75 -1.91 0.00 0.00 174.94 173.05 3k3s s LYS 5 N 1.06 3.25 0.10 3.50 2.20 -1.26 -0.71 119.74 127.88 3k3s s LYS 5 Ca -0.08 -0.59 -0.14 0.00 -0.36 0.00 0.00 55.97 54.80 3k3s s LYS 5 Cb -0.14 -3.92 -0.13 0.00 -1.51 0.00 0.00 37.83 32.12 3k3s s LYS 5 CO -0.01 -0.80 1.33 0.82 -0.36 0.00 0.00 175.35 176.34 3k3s h ILE 6 N 5.70 1.30 -3.96 5.43 2.04 -1.97 -3.45 117.51 122.60 3k3s h ILE 6 Ca -0.27 -1.80 -0.40 0.00 1.00 0.00 0.00 64.86 63.39 3k3s h ILE 6 Cb 1.12 1.87 -0.22 0.00 -0.74 0.00 0.00 36.82 38.84 3k3s h ILE 6 CO 0.79 0.57 -0.78 -2.28 0.00 0.00 0.00 178.15 176.45 3k3s s HIS 7 N -3.93 1.15 0.57 1.37 5.04 -1.26 -4.93 115.29 113.30 3k3s s HIS 7 Ca -0.11 -0.45 0.26 0.00 -1.54 0.00 0.00 55.06 53.21 3k3s s HIS 7 Cb 0.08 -0.65 1.63 0.00 0.04 0.00 0.00 32.58 33.68 3k3s s HIS 7 CO 0.87 0.04 2.18 0.00 -2.34 0.00 0.00 174.74 175.50 3k3s h ALA 8 N 4.37 1.75 0.00 1.58 0.00 -1.97 -1.44 119.26 123.55 3k3s h ALA 8 Ca -0.40 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.51 3k3s h ALA 8 Cb 1.19 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.99 3k3s h ALA 8 CO 0.40 -0.10 0.00 -0.07 0.00 0.00 0.00 179.25 179.48 3k3s h LEU 9 N 0.00 0.00 -9.97 0.00 3.38 -1.96 -3.47 115.31 103.29 3k3s h LEU 9 Ca 0.03 0.00 -0.53 0.00 0.09 0.00 0.00 57.88 57.47 3k3s h LEU 9 Cb 0.16 0.00 0.09 0.00 0.09 0.00 0.00 40.66 41.00 3k3s h LEU 9 CO -0.00 0.00 0.60 -1.81 0.09 0.00 0.00 178.44 177.32 3k3s s ASP 10 N -4.81 6.12 -0.02 -0.43 1.01 -0.54 -4.88 116.67 113.12 3k3s s ASP 10 Ca 0.08 2.65 0.17 0.00 0.71 0.00 0.00 52.55 56.16 3k3s s ASP 10 Cb 0.10 -2.63 0.50 0.00 1.01 0.00 0.00 42.92 41.90 3k3s s ASP 10 CO 0.57 -0.98 1.42 -0.46 0.21 0.00 0.00 175.17 175.93 3k3s n ASN 11 N -0.12 3.58 -4.10 0.27 0.23 -0.78 -4.96 115.26 109.39 3k3s n ASN 11 Ca 0.05 -2.09 -0.13 0.00 -0.53 0.00 0.00 54.58 51.88 3k3s n ASN 11 Cb 0.44 -0.39 -0.11 0.00 -2.08 0.00 0.00 39.78 37.64 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 -1.17 0.63 0.14 3.53 -7.23 -1.25 -0.17 120.40 114.89 3k3s s VAL 12 Ca 0.37 -1.30 0.09 0.00 -1.81 0.00 0.00 61.98 59.34 3k3s s VAL 12 Cb 0.21 -0.90 -0.04 0.00 0.56 0.00 0.00 36.38 36.21 3k3s s VAL 12 CO 0.23 -0.48 -0.21 0.00 -0.31 0.00 0.00 175.10 174.34 3k3s s ALA 13 N -1.88 2.03 -0.25 1.32 0.00 -0.61 -4.60 121.76 117.77 3k3s s ALA 13 Ca -0.04 -1.42 -0.10 0.00 0.00 0.00 0.00 51.96 50.39 3k3s s ALA 13 Cb -0.07 -0.24 -0.05 0.00 0.00 0.00 0.00 23.12 22.77 3k3s s ALA 13 CO -0.01 0.33 0.16 0.08 0.00 0.00 0.00 175.76 176.32 3k3s s VAL 14 N -1.62 5.23 0.11 0.00 1.01 0.11 -1.28 120.40 123.97 3k3s s VAL 14 Ca 0.13 0.14 -0.32 0.00 0.00 0.00 0.00 61.98 61.93 3k3s s VAL 14 Cb -0.08 -3.45 -0.11 0.00 0.00 0.00 0.00 36.38 32.74 3k3s s VAL 14 CO 0.06 0.32 1.81 0.00 0.00 0.00 0.00 175.10 177.29 3k3s n ALA 15 N 4.56 2.03 0.93 5.51 0.00 0.39 -1.02 120.51 132.90 3k3s n ALA 15 Ca -0.15 0.33 0.10 0.00 0.00 0.00 0.00 53.44 53.73 3k3s n ALA 15 Cb 0.52 -2.55 -0.02 0.00 0.00 0.00 0.00 19.45 17.40 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 5.36 1.82 -4.11 0.00 4.77 0.08 0.41 117.00 125.33 3k3s n LEU 16 Ca 0.18 -0.73 -0.11 0.00 -0.03 0.00 0.00 56.01 55.32 3k3s n LEU 16 Cb 0.35 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.37 3k3s n LEU 16 CO 0.66 0.35 -0.03 0.00 -1.33 0.00 0.00 177.39 177.04 3k3s s ALA 17 N -2.41 0.58 0.04 -1.18 0.00 -1.22 -4.88 121.76 112.69 3k3s s ALA 17 Ca 0.16 -1.36 -0.31 0.00 0.00 0.00 0.00 51.96 50.45 3k3s s ALA 17 Cb 0.17 1.24 -0.06 0.00 0.00 0.00 0.00 23.12 24.46 3k3s s ALA 17 CO 0.57 -0.72 1.40 -0.51 0.00 0.00 0.00 175.76 176.49 3k3s s ASP 18 N -3.12 6.85 -0.11 0.00 1.01 -1.26 -3.53 116.67 116.51 3k3s s ASP 18 Ca 0.31 2.18 0.01 0.00 0.71 0.00 0.00 52.55 55.76 3k3s s ASP 18 Cb 0.03 -2.57 -0.02 0.00 1.01 0.00 0.00 42.92 41.37 3k3s s ASP 18 CO 0.12 -0.69 -0.12 -0.76 0.21 0.00 0.00 175.17 173.93 3k3s s LEU 19 N 1.97 2.82 0.42 1.23 1.43 0.58 -4.93 118.68 122.20 3k3s s LEU 19 Ca 0.64 -0.24 -0.22 0.00 -1.03 0.00 0.00 54.13 53.28 3k3s s LEU 19 Cb -0.33 -1.62 -0.10 0.00 0.03 0.00 0.00 46.19 44.17 3k3s s LEU 19 CO 0.28 0.23 0.98 0.00 0.23 0.00 0.00 176.35 178.07 3k3s s ALA 20 N -0.04 3.04 0.24 4.21 0.00 -1.26 -0.56 121.76 127.39 3k3s s ALA 20 Ca -0.02 0.51 -0.31 0.00 0.00 0.00 0.00 51.96 52.14 3k3s s ALA 20 Cb -0.14 -3.20 -0.13 0.00 0.00 0.00 0.00 23.12 19.65 3k3s s ALA 20 CO 0.04 -0.00 1.37 -1.91 0.00 0.00 0.00 175.76 175.26 3k3s n GLU 21 N -0.41 1.97 0.00 0.00 2.13 -1.24 -1.57 120.64 121.51 3k3s n GLU 21 Ca 0.06 0.70 0.00 0.00 0.66 0.00 0.00 57.16 58.58 3k3s n GLU 21 Cb 0.52 -2.33 0.00 0.00 0.27 0.00 0.00 31.44 29.90 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 2.02 1.04 3.78 8.31 0.00 0.04 -4.93 105.19 115.45 3k3s n GLY 22 Ca 0.11 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.72 3k3s n GLY 22 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3k3s s THR 23 N -2.26 2.05 -0.28 2.61 2.01 -0.61 -4.64 115.64 114.52 3k3s s THR 23 Ca 0.00 0.05 -0.08 0.00 0.31 0.00 0.00 61.69 61.97 3k3s s THR 23 Cb 0.00 -3.03 -0.01 0.00 0.01 0.00 0.00 72.50 69.47 3k3s s THR 23 CO 0.00 0.01 0.10 -1.61 -0.69 0.00 0.00 174.62 172.43 3k3s s GLU 24 N -1.99 3.41 -0.04 4.92 2.02 -1.26 -1.33 118.70 124.43 3k3s s GLU 24 Ca 0.53 -0.65 -0.08 0.00 0.02 0.00 0.00 54.97 54.80 3k3s s GLU 24 Cb -0.47 -3.41 -0.05 0.00 0.10 0.00 0.00 34.13 30.31 3k3s s GLU 24 CO 0.62 -0.32 0.24 0.08 0.02 0.00 0.00 175.26 175.89 3k3s s VAL 25 N 1.58 5.35 -0.17 2.63 1.01 -0.22 -4.95 120.40 125.62 3k3s s VAL 25 Ca 0.05 0.28 0.00 0.00 0.00 0.00 0.00 61.98 62.31 3k3s s VAL 25 Cb -0.16 -3.52 0.03 0.00 0.00 0.00 0.00 36.38 32.73 3k3s s VAL 25 CO 0.04 0.50 -0.11 -0.55 0.00 0.00 0.00 175.10 174.98 3k3s s SER 26 N -1.35 2.99 -0.04 3.32 0.15 -1.26 -2.49 113.70 115.03 3k3s s SER 26 Ca 0.22 -0.68 -0.03 0.00 0.70 0.00 0.00 55.95 56.15 3k3s s SER 26 Cb -0.13 -1.14 0.01 0.00 -1.71 0.00 0.00 66.02 63.05 3k3s s SER 26 CO 0.11 -0.12 0.10 0.68 1.20 0.00 0.00 173.24 175.21 3k3s s VAL 27 N 1.48 0.00 0.00 4.45 -7.23 0.36 -4.92 120.40 114.54 3k3s s VAL 27 Ca 0.02 -0.01 0.00 0.00 -1.81 0.00 0.00 61.98 60.18 3k3s s VAL 27 Cb -0.15 -0.15 0.00 0.00 0.56 0.00 0.00 36.38 36.65 3k3s s VAL 27 CO -0.09 -0.00 0.00 0.47 -0.31 0.00 0.00 175.10 175.17 3k3s n ASP 28 N 3.01 0.00 -2.55 4.85 8.00 -1.26 0.45 116.55 129.06 3k3s n ASP 28 Ca -0.12 0.00 -0.29 0.00 0.71 0.00 0.00 54.79 55.09 3k3s n ASP 28 Cb 0.59 0.00 0.01 0.00 -0.02 0.00 0.00 41.12 41.70 3k3s n ASP 28 CO 0.00 0.00 0.00 -0.46 -0.39 0.00 0.00 177.20 176.35 3k3s n ASN 29 N 6.56 5.15 -4.41 -2.24 6.94 -1.26 -5.06 115.26 120.94 3k3s n ASN 29 Ca 0.00 -3.74 -0.32 0.00 -0.02 0.00 0.00 54.58 50.50 3k3s n ASN 29 Cb 0.00 -0.56 -0.14 0.00 -2.36 0.00 0.00 39.78 36.72 3k3s n ASN 29 CO 0.00 0.00 0.00 -1.58 -1.03 0.00 0.00 177.26 174.65 3k3s s GLN 30 N -3.62 2.28 -0.08 -3.83 0.74 1.60 -5.13 119.66 111.61 3k3s s GLN 30 Ca 0.49 -0.83 -0.03 0.00 0.05 0.00 0.00 55.36 55.03 3k3s s GLN 30 Cb 0.41 -2.22 0.04 0.00 1.10 0.00 0.00 33.01 32.34 3k3s s GLN 30 CO -0.22 0.59 0.16 0.95 -0.55 0.00 0.00 175.29 176.21 3k3s s THR 31 N -0.73 -0.13 0.06 -0.34 -4.23 -1.26 0.13 115.64 109.15 3k3s s THR 31 Ca 0.12 0.24 -0.05 0.00 -1.18 0.00 0.00 61.69 60.82 3k3s s THR 31 Cb -0.10 -0.27 -0.02 0.00 1.34 0.00 0.00 72.50 73.45 3k3s s THR 31 CO 0.01 0.10 0.08 0.54 -0.54 0.00 0.00 174.62 174.81 3k3s s VAL 32 N 1.60 0.17 -0.23 2.29 0.11 -1.04 -4.97 120.40 118.33 3k3s s VAL 32 Ca -0.05 -1.39 -0.04 0.00 -2.93 0.00 0.00 61.98 57.58 3k3s s VAL 32 Cb -0.12 -1.29 -0.00 0.00 -1.53 0.00 0.00 36.38 33.45 3k3s s VAL 32 CO -0.06 -0.77 -0.03 -0.89 -3.33 0.00 0.00 175.10 170.02 3k3s s THR 33 N -3.55 3.35 0.37 5.04 2.01 -1.26 -1.06 115.64 120.54 3k3s s THR 33 Ca 0.03 -0.60 -0.28 0.00 0.31 0.00 0.00 61.69 61.15 3k3s s THR 33 Cb 0.04 -2.57 -0.11 0.00 0.01 0.00 0.00 72.50 69.87 3k3s s THR 33 CO -0.09 0.35 1.46 -0.76 -0.69 0.00 0.00 174.62 174.90 3k3s s LEU 34 N 1.46 4.33 0.00 4.42 1.43 -0.44 -4.47 118.68 125.41 3k3s s LEU 34 Ca 0.05 3.00 0.19 0.00 -1.03 0.00 0.00 54.13 56.33 3k3s s LEU 34 Cb -0.15 -3.67 0.11 0.00 0.03 0.00 0.00 46.19 42.52 3k3s s LEU 34 CO -0.03 -0.83 1.05 0.54 0.23 0.00 0.00 176.35 177.31 3k3s n ARG 35 N 0.53 1.60 -3.49 1.70 1.74 -0.56 -0.78 116.66 117.40 3k3s n ARG 35 Ca 0.01 -1.43 -0.12 0.00 -0.77 0.00 0.00 57.85 55.54 3k3s n ARG 35 Cb 0.40 -1.35 -0.03 0.00 -1.02 0.00 0.00 32.46 30.45 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 -1.68 1.20 0.23 5.56 0.00 -1.26 -4.89 119.66 118.82 3k3s s GLN 36 Ca 0.20 -0.48 -0.31 0.00 -0.00 0.00 0.00 55.36 54.77 3k3s s GLN 36 Cb 0.15 0.55 -0.11 0.00 0.00 0.00 0.00 33.01 33.60 3k3s s GLN 36 CO 0.29 -0.50 1.66 -0.51 0.00 0.00 0.00 175.29 176.22 3k3s s ASP 37 N -2.63 6.40 -0.15 12.60 1.01 -1.26 -3.73 116.67 128.91 3k3s s ASP 37 Ca 0.00 2.87 0.01 0.00 0.71 0.00 0.00 52.55 56.15 3k3s s ASP 37 Cb -0.00 -2.61 0.01 0.00 1.01 0.00 0.00 42.92 41.32 3k3s s ASP 37 CO -0.11 -0.93 -0.19 -0.69 0.21 0.00 0.00 175.17 173.46 3k3s s VAL 38 N 0.73 2.35 0.52 -1.27 1.01 0.28 -4.90 120.40 119.11 3k3s s VAL 38 Ca 0.70 -0.88 -0.17 0.00 0.00 0.00 0.00 61.98 61.63 3k3s s VAL 38 Cb -0.48 -1.97 -0.07 0.00 0.00 0.00 0.00 36.38 33.86 3k3s s VAL 38 CO 0.38 0.53 1.00 0.00 0.00 0.00 0.00 175.10 177.01 3k3s s ALA 39 N 0.86 3.01 0.39 5.51 0.00 -1.26 -0.31 121.76 129.95 3k3s s ALA 39 Ca -0.05 0.25 -0.27 0.00 0.00 0.00 0.00 51.96 51.88 3k3s s ALA 39 Cb -0.15 -3.14 -0.11 0.00 0.00 0.00 0.00 23.12 19.72 3k3s s ALA 39 CO -0.02 -0.30 1.46 2.89 0.00 0.00 0.00 175.76 179.79 3k3s n ARG 40 N -1.56 2.55 0.00 0.00 1.85 -1.23 -1.50 116.66 116.76 3k3s n ARG 40 Ca 0.07 0.90 0.00 0.00 -1.00 0.00 0.00 57.85 57.82 3k3s n ARG 40 Cb 0.54 -2.64 0.00 0.00 -1.05 0.00 0.00 32.46 29.31 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 0.50 2.35 3.96 2.89 0.00 0.17 -4.99 105.19 110.06 3k3s n GLY 41 Ca 0.02 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.39 2.93 0.11 1.61 3.76 -0.57 -4.82 115.29 115.93 3k3s s HIS 42 Ca 0.00 0.13 0.06 0.00 -0.15 0.00 0.00 55.06 55.10 3k3s s HIS 42 Cb 0.00 -2.78 -0.03 0.00 1.11 0.00 0.00 32.58 30.87 3k3s s HIS 42 CO 0.00 -0.91 -0.16 -1.59 -0.85 0.00 0.00 174.74 171.23 3k3s s LYS 43 N -4.84 0.99 0.11 1.40 -2.85 -1.26 -0.47 119.74 112.84 3k3s s LYS 43 Ca 0.57 -1.15 0.06 0.00 -1.00 0.00 0.00 55.97 54.45 3k3s s LYS 43 Cb -0.10 -1.00 -0.04 0.00 -2.06 0.00 0.00 37.83 34.63 3k3s s LYS 43 CO 0.40 0.21 -0.16 -0.59 0.10 0.00 0.00 175.35 175.31 3k3s s PHE 44 N -1.68 1.49 0.14 1.78 -0.71 -0.40 -0.51 117.98 118.07 3k3s s PHE 44 Ca 0.05 -0.50 -0.30 0.00 -1.04 0.00 0.00 56.93 55.14 3k3s s PHE 44 Cb -0.07 -0.79 -0.07 0.00 -1.21 0.00 0.00 43.02 40.88 3k3s s PHE 44 CO 0.03 0.16 1.16 0.00 -1.34 0.00 0.00 175.22 175.23 3k3s s ALA 45 N -1.78 3.39 -0.21 1.99 0.00 -0.46 -1.57 121.76 123.13 3k3s s ALA 45 Ca 0.07 0.86 0.19 0.00 0.00 0.00 0.00 51.96 53.09 3k3s s ALA 45 Cb -0.07 -3.40 0.00 0.00 0.00 0.00 0.00 23.12 19.65 3k3s s ALA 45 CO 0.04 -0.33 1.10 -0.07 0.00 0.00 0.00 175.76 176.49 3k3s h LEU 46 N 5.75 0.00 -8.27 0.00 3.38 -0.91 0.14 115.31 115.41 3k3s h LEU 46 Ca -0.43 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 57.39 3k3s h LEU 46 Cb 1.21 0.00 -0.13 0.00 0.09 0.00 0.00 40.66 41.83 3k3s h LEU 46 CO 0.76 0.28 -0.46 0.42 0.09 0.00 0.00 178.44 179.54 3k3s s THR 47 N -3.13 0.07 0.44 0.22 -4.23 -1.25 -4.81 115.64 102.95 3k3s s THR 47 Ca 0.00 -1.64 -0.26 0.00 -1.18 0.00 0.00 61.69 58.61 3k3s s THR 47 Cb 0.08 -2.00 -0.09 0.00 1.34 0.00 0.00 72.50 71.84 3k3s s THR 47 CO 0.78 -0.31 1.41 -1.81 -0.54 0.00 0.00 174.62 174.15 3k3s s ASP 48 N -3.02 5.98 -0.22 3.99 1.01 -1.26 -3.93 116.67 119.22 3k3s s ASP 48 Ca 0.22 2.89 0.00 0.00 0.71 0.00 0.00 52.55 56.38 3k3s s ASP 48 Cb 0.05 -2.65 0.06 0.00 1.01 0.00 0.00 42.92 41.38 3k3s s ASP 48 CO 0.02 -1.10 -0.05 -0.63 0.21 0.00 0.00 175.17 173.62 3k3s s ILE 49 N -1.20 1.41 0.63 0.77 1.01 0.30 -4.92 121.20 119.20 3k3s s ILE 49 Ca 0.60 -1.09 -0.17 0.00 0.00 0.00 0.00 60.65 59.99 3k3s s ILE 49 Cb -0.43 -1.68 -0.01 0.00 0.01 0.00 0.00 42.46 40.35 3k3s s ILE 49 CO 0.56 -0.07 1.14 0.00 0.00 0.00 0.00 174.94 176.57 3k3s s ALA 50 N 1.46 2.48 0.02 9.38 0.00 -1.26 -0.87 121.76 132.97 3k3s s ALA 50 Ca -0.05 0.74 -0.38 0.00 0.00 0.00 0.00 51.96 52.27 3k3s s ALA 50 Cb -0.18 -3.37 -0.17 0.00 0.00 0.00 0.00 23.12 19.39 3k3s s ALA 50 CO -0.07 -1.23 1.32 1.17 0.00 0.00 0.00 175.76 176.95 3k3s n LYS 51 N -2.07 0.85 0.00 0.00 4.81 -1.25 -0.81 118.16 119.69 3k3s n LYS 51 Ca 0.12 0.31 0.00 0.00 -0.87 0.00 0.00 58.31 57.87 3k3s n LYS 51 Cb 0.51 -1.92 0.00 0.00 0.02 0.00 0.00 35.03 33.64 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 2.45 2.99 3.78 3.14 0.00 0.40 -4.93 105.19 113.02 3k3s n GLY 52 Ca 0.20 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.97 2.97 0.52 4.61 0.00 0.01 -4.50 121.76 123.39 3k3s s ALA 53 Ca 0.00 0.72 -0.22 0.00 0.00 0.00 0.00 51.96 52.46 3k3s s ALA 53 Cb 0.00 -3.29 -0.06 0.00 0.00 0.00 0.00 23.12 19.77 3k3s s ALA 53 CO 0.00 -0.36 1.31 -0.80 0.00 0.00 0.00 175.76 175.91 3k3s s ASN 54 N -1.67 5.55 -0.10 0.00 0.02 -1.26 -1.54 114.94 115.93 3k3s s ASN 54 Ca 0.63 2.66 -0.19 0.00 -1.02 0.00 0.00 52.86 54.93 3k3s s ASN 54 Cb -0.21 -2.63 -0.04 0.00 0.02 0.00 0.00 41.25 38.39 3k3s s ASN 54 CO 0.26 -1.37 0.52 -0.69 0.02 0.00 0.00 177.10 175.84 3k3s s VAL 55 N -1.36 5.15 -0.19 1.60 1.01 0.75 -4.86 120.40 122.50 3k3s s VAL 55 Ca 0.69 1.05 -0.02 0.00 0.00 0.00 0.00 61.98 63.69 3k3s s VAL 55 Cb -0.38 -3.86 -0.01 0.00 0.00 0.00 0.00 36.38 32.14 3k3s s VAL 55 CO 0.45 0.32 -0.08 -0.63 0.00 0.00 0.00 175.10 175.16 3k3s s ILE 56 N 0.61 3.16 -0.08 2.22 -1.09 -1.26 -1.04 121.20 123.72 3k3s s ILE 56 Ca 0.28 -0.58 -0.11 0.00 -2.23 0.00 0.00 60.65 58.02 3k3s s ILE 56 Cb -0.16 -2.40 0.03 0.00 -1.58 0.00 0.00 42.46 38.35 3k3s s ILE 56 CO 0.12 0.46 0.28 -0.75 -1.23 0.00 0.00 174.94 173.82 3k3s s LYS 57 N 1.15 0.40 0.00 2.79 2.20 -0.44 -1.86 119.74 123.97 3k3s s LYS 57 Ca 0.01 0.24 0.00 0.00 -0.36 0.00 0.00 55.97 55.87 3k3s s LYS 57 Cb -0.14 0.19 0.00 0.00 -1.51 0.00 0.00 37.83 36.36 3k3s s LYS 57 CO -0.02 -0.07 0.00 0.66 -0.36 0.00 0.00 175.35 175.56 3k3s n TYR 58 N 2.55 0.00 -0.58 4.03 4.01 -1.26 -1.20 117.16 124.71 3k3s n TYR 58 Ca -0.15 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.59 3k3s n TYR 58 Cb 0.57 -1.62 0.00 0.00 -0.31 0.00 0.00 39.34 37.99 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 0.18 0.78 3.66 2.72 0.00 -1.26 -4.84 105.19 106.43 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 3.33 -0.36 0.99 1.43 -0.34 -5.00 118.68 118.73 3k3s s LEU 60 Ca 0.00 -0.33 -0.29 0.00 -1.03 0.00 0.00 54.13 52.48 3k3s s LEU 60 Cb 0.00 -2.02 0.02 0.00 0.03 0.00 0.00 46.19 44.22 3k3s s LEU 60 CO 0.00 0.12 1.14 -2.16 0.23 0.00 0.00 176.35 175.68 3k3s s PRO 61 N -2.70 3.94 -0.01 1.29 0.04 -1.26 -1.33 135.00 134.97 3k3s s PRO 61 Ca 0.26 0.98 0.19 0.00 0.04 0.00 0.00 61.00 62.47 3k3s s PRO 61 Cb -0.10 -3.81 -0.24 0.00 0.04 0.00 0.00 34.50 30.39 3k3s s PRO 61 CO 0.18 -1.08 0.66 0.44 0.04 0.00 0.00 177.00 177.25 3k3s n ILE 62 N 6.20 0.00 -2.28 0.56 -5.35 -0.21 -4.94 119.36 113.34 3k3s n ILE 62 Ca 0.13 -0.19 0.00 0.00 -0.27 0.00 0.00 62.75 62.42 3k3s n ILE 62 Cb 0.47 0.68 0.00 0.00 -1.74 0.00 0.00 39.64 39.05 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 1.43 -0.59 3.34 3.28 0.00 -1.23 -0.88 105.19 110.54 3k3s n GLY 63 Ca 0.01 -0.68 -0.09 0.00 0.00 0.00 0.00 46.02 45.26 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 -3.33 0.25 0.13 1.61 1.13 -0.60 -0.18 117.35 116.36 3k3s s TYR 64 Ca 0.00 -0.62 -0.26 0.00 -1.41 0.00 0.00 57.07 54.78 3k3s s TYR 64 Cb 0.00 0.02 -0.07 0.00 -1.10 0.00 0.00 41.96 40.81 3k3s s TYR 64 CO 0.00 -0.71 0.79 0.00 -2.51 0.00 0.00 175.55 173.12 3k3s s ALA 65 N -3.93 3.41 -0.42 9.51 0.00 -0.59 -1.13 121.76 128.61 3k3s s ALA 65 Ca 0.13 0.36 0.23 0.00 0.00 0.00 0.00 51.96 52.68 3k3s s ALA 65 Cb 0.03 -3.00 0.30 0.00 0.00 0.00 0.00 23.12 20.45 3k3s s ALA 65 CO -0.03 0.20 1.50 -0.07 0.00 0.00 0.00 175.76 177.36 3k3s h LEU 66 N 4.82 0.00 -7.79 0.00 3.38 -1.12 0.11 115.31 114.72 3k3s h LEU 66 Ca -0.46 -0.00 0.04 0.00 0.09 0.00 0.00 57.88 57.55 3k3s h LEU 66 Cb 1.21 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.89 3k3s h LEU 66 CO 0.68 0.00 0.19 0.00 0.09 0.00 0.00 178.44 179.40 3k3s s ALA 67 N -3.23 -1.21 0.17 1.53 0.00 -1.26 -4.81 121.76 112.95 3k3s s ALA 67 Ca 0.06 -0.18 -0.33 0.00 0.00 0.00 0.00 51.96 51.50 3k3s s ALA 67 Cb 0.07 0.87 -0.13 0.00 0.00 0.00 0.00 23.12 23.92 3k3s s ALA 67 CO 0.69 -0.96 1.62 -0.25 0.00 0.00 0.00 175.76 176.86 3k3s n ASP 68 N -0.43 3.33 -4.34 0.00 8.00 -1.26 -3.88 116.55 117.96 3k3s n ASP 68 Ca -0.07 1.08 -0.32 0.00 0.71 0.00 0.00 54.79 56.18 3k3s n ASP 68 Cb 0.61 -1.46 -0.15 0.00 -0.02 0.00 0.00 41.12 40.09 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 1.02 2.64 0.28 0.53 1.01 -0.04 -4.89 121.20 121.73 3k3s s ILE 69 Ca 0.78 -0.83 -0.09 0.00 0.00 0.00 0.00 60.65 60.51 3k3s s ILE 69 Cb -0.63 -2.05 -0.07 0.00 0.01 0.00 0.00 42.46 39.72 3k3s s ILE 69 CO 0.37 0.55 0.60 0.00 0.00 0.00 0.00 174.94 176.46 3k3s s ALA 70 N 0.05 3.52 0.21 9.38 0.00 -1.26 -0.54 121.76 133.12 3k3s s ALA 70 Ca -0.07 -0.30 -0.32 0.00 0.00 0.00 0.00 51.96 51.27 3k3s s ALA 70 Cb -0.15 -2.47 -0.14 0.00 0.00 0.00 0.00 23.12 20.36 3k3s s ALA 70 CO 0.05 0.36 1.38 0.00 0.00 0.00 0.00 175.76 177.55 3k3s n ALA 71 N -0.51 0.69 -0.32 0.00 0.00 -1.25 -1.81 120.51 117.30 3k3s n ALA 71 Ca 0.01 0.43 0.00 0.00 0.00 0.00 0.00 53.44 53.88 3k3s n ALA 71 Cb 0.53 -2.23 0.00 0.00 0.00 0.00 0.00 19.45 17.75 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 2.32 0.98 3.83 0.00 0.00 0.48 -4.81 105.19 108.00 3k3s n GLY 72 Ca 0.13 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.51 4.11 0.13 1.61 2.02 -0.75 -1.49 118.70 123.81 3k3s s GLU 73 Ca 0.00 1.02 -0.33 0.00 0.02 0.00 0.00 54.97 55.69 3k3s s GLU 73 Cb 0.00 -2.18 -0.12 0.00 0.10 0.00 0.00 34.13 31.92 3k3s s GLU 73 CO 0.00 -0.10 1.73 1.58 0.02 0.00 0.00 175.26 178.49 3k3s n HIS 74 N -0.96 2.50 -3.80 1.61 -0.00 -1.26 -1.35 115.22 111.96 3k3s n HIS 74 Ca 0.07 0.06 -0.37 0.00 -0.00 0.00 0.00 57.72 57.47 3k3s n HIS 74 Cb 0.54 -2.65 -0.13 0.00 -0.00 0.00 0.00 29.99 27.75 3k3s n HIS 74 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 3k3s s VAL 75 N 1.90 3.69 0.00 3.57 1.01 0.33 -4.89 120.40 126.01 3k3s s VAL 75 Ca 0.81 -0.85 0.00 0.00 0.00 0.00 0.00 61.98 61.94 3k3s s VAL 75 Cb -0.58 -2.94 0.00 0.00 0.00 0.00 0.00 36.38 32.86 3k3s s VAL 75 CO 0.38 0.06 0.00 1.57 0.00 0.00 0.00 175.10 177.11 3k3s n HIS 76 N 4.81 0.00 0.49 5.22 -0.00 -1.26 -4.33 115.22 120.15 3k3s n HIS 76 Ca -0.15 0.00 0.10 0.00 0.46 0.00 0.00 57.72 58.14 3k3s n HIS 76 Cb 0.47 0.00 0.43 0.00 -0.12 0.00 0.00 29.99 30.77 3k3s n HIS 76 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 3k3s n ALA 77 N -3.00 1.75 0.17 1.57 0.00 -1.26 -1.47 120.51 118.27 3k3s n ALA 77 Ca 0.00 0.02 0.04 0.00 0.00 0.00 0.00 53.44 53.50 3k3s n ALA 77 Cb 0.00 -1.35 0.26 0.00 0.00 0.00 0.00 19.45 18.37 3k3s n ALA 77 CO 0.00 0.00 0.00 1.12 0.00 0.00 0.00 177.50 178.62 3k3s h HIS 78 N 0.00 0.00 0.00 0.00 -0.00 -1.96 -3.38 115.15 109.80 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 0.36 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.77 3k3s h HIS 78 CO 0.00 0.44 -0.01 0.27 -0.00 0.00 0.00 177.93 178.62 3k3s n ASN 79 N -3.51 0.41 -3.88 3.10 0.23 -1.01 -4.97 115.26 105.63 3k3s n ASN 79 Ca -0.00 -1.24 -0.09 0.00 -0.53 0.00 0.00 54.58 52.72 3k3s n ASN 79 Cb 0.56 -0.01 -0.08 0.00 -2.08 0.00 0.00 39.78 38.18 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 -0.22 0.14 -0.11 5.53 -4.23 -0.55 -0.50 115.64 115.71 3k3s s THR 80 Ca 0.00 -1.13 0.02 0.00 -1.18 0.00 0.00 61.69 59.40 3k3s s THR 80 Cb 0.00 -1.16 -0.01 0.00 1.34 0.00 0.00 72.50 72.67 3k3s s THR 80 CO 0.00 -0.62 -0.17 -0.60 -0.54 0.00 0.00 174.62 172.69 3k3s s ARG 81 N -3.28 3.18 0.00 3.99 3.52 -0.29 -4.34 118.95 121.74 3k3s s ARG 81 Ca 0.01 -0.75 -0.20 0.00 -0.13 0.00 0.00 55.73 54.66 3k3s s ARG 81 Cb 0.02 -2.49 -0.06 0.00 -1.56 0.00 0.00 34.95 30.86 3k3s s ARG 81 CO -0.08 0.24 0.57 0.99 -0.81 0.00 0.00 175.30 176.21 3k3s s THR 82 N 0.24 4.90 -0.16 4.11 2.01 -1.26 -1.56 115.64 123.93 3k3s s THR 82 Ca -0.11 1.19 0.15 0.00 0.31 0.00 0.00 61.69 63.23 3k3s s THR 82 Cb -0.16 -3.90 0.34 0.00 0.01 0.00 0.00 72.50 68.79 3k3s s THR 82 CO 0.06 0.45 1.18 0.59 -0.69 0.00 0.00 174.62 176.21 3k3s n ASN 83 N 2.53 2.02 -0.06 3.53 3.02 -0.06 -4.96 115.26 121.28 3k3s n ASN 83 Ca -0.08 -3.39 0.16 0.00 -0.03 0.00 0.00 54.58 51.23 3k3s n ASN 83 Cb 0.51 -0.47 0.90 0.00 -0.61 0.00 0.00 39.78 40.11 3k3s n ASN 83 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82