#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3m1b s GLN 2 N 0.00 4.48 0.03 6.28 -0.21 -1.26 -4.42 119.66 124.56 3m1b s GLN 2 Ca 0.00 1.09 0.04 0.00 0.02 0.00 0.00 55.36 56.51 3m1b s GLN 2 Cb 0.00 -3.11 -0.02 0.00 1.00 0.00 0.00 33.01 30.88 3m1b s GLN 2 CO 0.00 0.50 -0.11 1.03 -2.12 0.00 0.00 175.29 174.59 3m1b s ARG 3 N -1.47 0.74 0.54 2.91 0.52 0.17 -4.85 118.95 117.51 3m1b s ARG 3 Ca 0.39 -0.67 -0.18 0.00 -0.52 0.00 0.00 55.73 54.75 3m1b s ARG 3 Cb -0.21 -0.68 -0.06 0.00 0.52 0.00 0.00 34.95 34.52 3m1b s ARG 3 CO 0.24 0.16 1.03 -0.08 0.02 0.00 0.00 175.30 176.68 3m1b s THR 4 N -0.89 3.95 0.00 0.02 -1.32 -1.26 -0.09 115.64 116.06 3m1b s THR 4 Ca -0.02 1.03 -0.00 0.00 -1.21 0.00 0.00 61.69 61.49 3m1b s THR 4 Cb -0.08 -3.47 0.00 0.00 -1.51 0.00 0.00 72.50 67.45 3m1b s THR 4 CO 0.01 -0.44 0.00 -2.65 -2.21 0.00 0.00 174.62 169.33 3m1b n PRO 5 N -1.55 0.04 -3.15 7.08 -0.02 -1.26 -2.74 135.00 133.40 3m1b n PRO 5 Ca 0.08 -0.01 0.05 0.00 -2.02 0.00 0.00 63.50 61.60 3m1b n PRO 5 Cb 0.53 -0.00 -0.00 0.00 -0.02 0.00 0.00 33.50 34.00 3m1b n PRO 5 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3m1b s LYS 6 N -2.97 0.41 0.49 -0.52 2.20 -0.86 -4.81 119.74 113.68 3m1b s LYS 6 Ca 0.00 0.44 -0.19 0.00 -0.36 0.00 0.00 55.97 55.87 3m1b s LYS 6 Cb -0.00 0.21 -0.09 0.00 -1.51 0.00 0.00 37.83 36.44 3m1b s LYS 6 CO 0.00 -0.74 0.99 0.42 -0.36 0.00 0.00 175.35 175.66 3m1b s ILE 7 N 2.88 4.27 -0.18 5.43 1.01 -1.26 -1.74 121.20 131.61 3m1b s ILE 7 Ca 0.16 1.26 -0.10 0.00 0.00 0.00 0.00 60.65 61.97 3m1b s ILE 7 Cb -0.08 -3.59 0.06 0.00 0.01 0.00 0.00 42.46 38.86 3m1b s ILE 7 CO -0.24 -0.46 0.43 -1.10 0.00 0.00 0.00 174.94 173.58 3m1b s GLN 8 N -3.60 0.42 -0.14 2.79 -0.21 -1.24 -4.94 119.66 112.74 3m1b s GLN 8 Ca 0.62 0.81 -0.00 0.00 0.02 0.00 0.00 55.36 56.81 3m1b s GLN 8 Cb -0.11 0.00 -0.01 0.00 1.00 0.00 0.00 33.01 33.89 3m1b s GLN 8 CO 0.23 -0.15 -0.13 0.08 -2.12 0.00 0.00 175.29 173.20 3m1b s VAL 9 N 1.36 2.95 -0.25 1.09 1.01 -1.26 -1.76 120.40 123.54 3m1b s VAL 9 Ca -0.09 -0.69 -0.22 0.00 0.00 0.00 0.00 61.98 60.98 3m1b s VAL 9 Cb -0.08 -2.24 0.06 0.00 0.00 0.00 0.00 36.38 34.12 3m1b s VAL 9 CO -0.13 0.52 0.66 -0.72 0.00 0.00 0.00 175.10 175.43 3m1b s TYR 10 N 0.53 -0.74 0.65 5.22 1.13 0.00 -4.78 117.35 119.37 3m1b s TYR 10 Ca -0.09 1.78 -0.16 0.00 -1.41 0.00 0.00 57.07 57.19 3m1b s TYR 10 Cb -0.16 0.27 -0.00 0.00 -1.10 0.00 0.00 41.96 40.97 3m1b s TYR 10 CO 0.04 -0.36 1.16 -1.54 -2.51 0.00 0.00 175.55 172.34 3m1b s SER 11 N 0.44 4.93 -0.14 -0.18 1.04 -1.26 0.77 113.70 119.30 3m1b s SER 11 Ca -0.01 2.21 -0.16 0.00 0.48 0.00 0.00 55.95 58.47 3m1b s SER 11 Cb -0.05 -2.58 -0.14 0.00 0.10 0.00 0.00 66.02 63.36 3m1b s SER 11 CO -0.00 -1.76 0.35 -0.09 0.98 0.00 0.00 173.24 172.72 3m1b h ARG 12 N 0.26 0.00 -5.75 4.02 2.43 -1.04 -3.45 114.38 110.85 3m1b h ARG 12 Ca -0.48 0.00 -0.67 0.00 -0.81 0.00 0.00 59.98 58.02 3m1b h ARG 12 Cb 1.27 0.00 -0.11 0.00 -0.42 0.00 0.00 29.97 30.72 3m1b h ARG 12 CO 0.53 0.57 -0.54 -1.01 -1.51 0.00 0.00 179.97 178.01 3m1b s HIS 13 N -2.01 3.40 0.11 2.20 3.76 -1.26 -5.04 115.29 116.45 3m1b s HIS 13 Ca -0.13 0.37 -0.19 0.00 -0.15 0.00 0.00 55.06 54.95 3m1b s HIS 13 Cb -0.00 -1.89 -0.11 0.00 1.11 0.00 0.00 32.58 31.68 3m1b s HIS 13 CO 0.40 0.59 0.38 -2.30 -0.85 0.00 0.00 174.74 172.97 3m1b n PRO 14 N 2.15 0.00 -1.66 8.40 -0.02 -1.26 -4.75 135.00 137.87 3m1b n PRO 14 Ca -0.19 0.00 -0.51 0.00 -2.02 0.00 0.00 63.50 60.77 3m1b n PRO 14 Cb 0.54 -0.69 -0.06 0.00 -0.02 0.00 0.00 33.50 33.28 3m1b n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3m1b n ALA 15 N 0.14 0.61 -3.74 3.55 0.00 -1.26 -4.98 120.51 114.83 3m1b n ALA 15 Ca 0.12 0.25 -0.15 0.00 0.00 0.00 0.00 53.44 53.66 3m1b n ALA 15 Cb 0.14 -2.44 -0.15 0.00 0.00 0.00 0.00 19.45 17.01 3m1b n ALA 15 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 3m1b s GLU 16 N 4.31 0.05 0.15 0.00 2.02 -1.26 -5.14 118.70 118.83 3m1b s GLU 16 Ca 0.97 0.37 -0.31 0.00 0.02 0.00 0.00 54.97 56.03 3m1b s GLU 16 Cb -0.82 -0.22 -0.08 0.00 0.10 0.00 0.00 34.13 33.11 3m1b s GLU 16 CO 0.55 -0.20 1.30 -0.80 0.02 0.00 0.00 175.26 176.14 3m1b s ASN 17 N 1.38 6.93 0.00 -0.19 0.01 -1.26 -2.70 114.94 119.11 3m1b s ASN 17 Ca -0.07 2.29 0.00 0.00 -0.71 0.00 0.00 52.86 54.37 3m1b s ASN 17 Cb -0.12 -2.60 0.00 0.00 0.41 0.00 0.00 41.25 38.94 3m1b s ASN 17 CO -0.05 -0.54 0.00 0.61 -1.51 0.00 0.00 177.10 175.61 3m1b n GLY 18 N 2.86 0.51 3.63 0.66 0.00 -0.85 -4.99 105.19 107.01 3m1b n GLY 18 Ca 0.08 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.78 3m1b n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3m1b s LYS 19 N -0.30 2.61 0.10 1.61 2.20 -1.10 -4.97 119.74 119.89 3m1b s LYS 19 Ca 0.00 -0.71 -0.30 0.00 -0.36 0.00 0.00 55.97 54.60 3m1b s LYS 19 Cb 0.00 -2.55 -0.06 0.00 -1.51 0.00 0.00 37.83 33.71 3m1b s LYS 19 CO 0.00 0.60 1.04 0.45 -0.36 0.00 0.00 175.35 177.08 3m1b s SER 20 N -1.57 7.35 -0.13 1.43 0.15 -1.26 -4.17 113.70 115.50 3m1b s SER 20 Ca 0.19 1.89 -0.30 0.00 0.70 0.00 0.00 55.95 58.42 3m1b s SER 20 Cb -0.11 -2.59 0.11 0.00 -1.71 0.00 0.00 66.02 61.72 3m1b s SER 20 CO 0.09 -0.20 0.90 0.21 1.20 0.00 0.00 173.24 175.44 3m1b s ASN 21 N 0.30 -0.47 -0.14 5.45 2.47 -0.82 -4.96 114.94 116.77 3m1b s ASN 21 Ca 0.50 0.53 -0.21 0.00 0.42 0.00 0.00 52.86 54.11 3m1b s ASN 21 Cb -0.25 0.41 -0.03 0.00 -1.45 0.00 0.00 41.25 39.93 3m1b s ASN 21 CO 0.31 -0.41 0.60 -0.36 -3.72 0.00 0.00 177.10 173.51 3m1b s PHE 22 N -1.06 3.46 -0.22 0.43 0.08 -1.26 0.12 117.98 119.53 3m1b s PHE 22 Ca -0.04 0.98 -0.18 0.00 0.12 0.00 0.00 56.93 57.81 3m1b s PHE 22 Cb -0.01 -2.72 -0.03 0.00 -0.57 0.00 0.00 43.02 39.69 3m1b s PHE 22 CO 0.04 -0.01 0.49 -1.17 -0.10 0.00 0.00 175.22 174.46 3m1b s LEU 23 N 1.28 4.11 -0.04 -0.37 2.96 0.24 -0.32 118.68 126.54 3m1b s LEU 23 Ca 0.30 0.58 0.02 0.00 -0.22 0.00 0.00 54.13 54.81 3m1b s LEU 23 Cb -0.16 -2.65 -0.03 0.00 0.50 0.00 0.00 46.19 43.85 3m1b s LEU 23 CO 0.12 -0.19 -0.07 0.20 -1.32 0.00 0.00 176.35 175.08 3m1b s ASN 24 N 1.28 4.61 -0.07 3.68 -0.87 0.23 -1.68 114.94 122.12 3m1b s ASN 24 Ca 0.22 -0.08 0.02 0.00 -1.57 0.00 0.00 52.86 51.45 3m1b s ASN 24 Cb -0.15 -1.12 0.01 0.00 -0.02 0.00 0.00 41.25 39.97 3m1b s ASN 24 CO 0.09 0.33 -0.11 0.00 -2.57 0.00 0.00 177.10 174.84 3m1b s TYR 26 N 0.75 1.98 -0.13 0.00 5.04 -0.72 -1.50 117.35 122.77 3m1b s TYR 26 Ca -0.13 -2.60 -0.29 0.00 -2.44 0.00 0.00 57.07 51.61 3m1b s TYR 26 Cb -0.16 -1.65 -0.01 0.00 0.35 0.00 0.00 41.96 40.49 3m1b s TYR 26 CO 0.03 -0.74 0.97 0.08 -1.34 0.00 0.00 175.55 174.55 3m1b s VAL 27 N -0.25 4.79 0.03 3.14 1.01 -0.93 -3.67 120.40 124.53 3m1b s VAL 27 Ca 0.26 1.96 -0.08 0.00 0.00 0.00 0.00 61.98 64.12 3m1b s VAL 27 Cb -0.07 -4.28 -0.00 0.00 0.00 0.00 0.00 36.38 32.03 3m1b s VAL 27 CO -0.13 -0.01 0.15 -0.94 0.00 0.00 0.00 175.10 174.16 3m1b s SER 28 N 1.11 0.09 0.00 3.32 1.04 -0.71 -0.82 113.70 117.73 3m1b s SER 28 Ca 0.46 -0.41 0.00 0.00 0.48 0.00 0.00 55.95 56.48 3m1b s SER 28 Cb -0.18 0.25 0.00 0.00 0.10 0.00 0.00 66.02 66.19 3m1b s SER 28 CO 0.15 -0.51 0.00 0.61 0.98 0.00 0.00 173.24 174.48 3m1b n GLY 29 N 0.84 0.99 3.89 7.32 0.00 0.15 -2.02 105.19 116.37 3m1b n GLY 29 Ca -0.20 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.53 3m1b n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3m1b s PHE 30 N -3.74 3.30 -0.28 1.61 -0.71 -1.11 -4.39 117.98 112.66 3m1b s PHE 30 Ca 0.00 0.92 -0.23 0.00 -1.04 0.00 0.00 56.93 56.58 3m1b s PHE 30 Cb 0.00 -2.97 0.10 0.00 -1.21 0.00 0.00 43.02 38.94 3m1b s PHE 30 CO 0.00 -1.07 0.84 -1.58 -1.34 0.00 0.00 175.22 172.07 3m1b s HIS 31 N -3.24 -0.71 0.77 3.49 2.46 0.88 -2.66 115.29 116.27 3m1b s HIS 31 Ca 0.57 1.64 -0.05 0.00 0.47 0.00 0.00 55.06 57.69 3m1b s HIS 31 Cb -0.11 0.36 0.16 0.00 -0.13 0.00 0.00 32.58 32.87 3m1b s HIS 31 CO 0.50 -0.35 1.05 -0.35 -2.47 0.00 0.00 174.74 173.12 3m1b n PRO 32 N 2.88 -0.44 -0.68 2.88 -0.04 -1.26 0.45 135.00 138.78 3m1b n PRO 32 Ca -0.15 -2.38 -0.06 0.00 -0.04 0.00 0.00 63.50 60.87 3m1b n PRO 32 Cb 0.56 -0.84 -0.02 0.00 -0.04 0.00 0.00 33.50 33.16 3m1b n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 3m1b n SER 33 N -3.20 5.57 -4.25 3.54 3.41 -1.26 -4.81 113.62 112.62 3m1b n SER 33 Ca 0.16 -2.56 -0.34 0.00 -0.26 0.00 0.00 58.87 55.87 3m1b n SER 33 Cb 0.56 -1.17 -0.15 0.00 -0.26 0.00 0.00 64.21 63.19 3m1b n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3m1b s ASP 34 N 1.63 3.73 -0.05 4.04 -0.00 -1.26 -5.10 116.67 119.65 3m1b s ASP 34 Ca 0.18 -0.48 -0.30 0.00 -0.00 0.00 0.00 52.55 51.95 3m1b s ASP 34 Cb 0.10 -1.59 0.08 0.00 -0.00 0.00 0.00 42.92 41.51 3m1b s ASP 34 CO -0.01 0.05 0.71 -0.63 -0.00 0.00 0.00 175.17 175.29 3m1b s ILE 35 N 1.02 0.00 -0.20 0.77 1.01 -1.26 -4.68 121.20 117.86 3m1b s ILE 35 Ca -0.01 0.00 0.01 0.00 0.00 0.00 0.00 60.65 60.64 3m1b s ILE 35 Cb -0.15 -1.00 0.05 0.00 0.01 0.00 0.00 42.46 41.37 3m1b s ILE 35 CO -0.03 0.00 -0.08 -0.70 0.00 0.00 0.00 174.94 174.13 3m1b s GLU 36 N -1.35 1.84 0.17 2.79 -6.30 -1.25 -5.00 118.70 109.60 3m1b s GLU 36 Ca -0.09 -0.83 -0.13 0.00 -2.50 0.00 0.00 54.97 51.42 3m1b s GLU 36 Cb -0.00 -2.40 -0.07 0.00 0.00 0.00 0.00 34.13 31.66 3m1b s GLU 36 CO 0.08 -0.47 0.55 0.08 0.02 0.00 0.00 175.26 175.52 3m1b s VAL 37 N 1.43 4.88 -0.16 3.70 1.01 -1.26 -3.35 120.40 126.65 3m1b s VAL 37 Ca -0.02 0.73 -0.15 0.00 0.00 0.00 0.00 61.98 62.55 3m1b s VAL 37 Cb -0.17 -3.70 0.04 0.00 0.00 0.00 0.00 36.38 32.55 3m1b s VAL 37 CO -0.08 0.15 0.42 -1.81 0.00 0.00 0.00 175.10 173.79 3m1b s ASP 38 N -1.89 -0.43 -0.11 3.32 1.01 0.73 -4.99 116.67 114.31 3m1b s ASP 38 Ca 0.40 0.84 0.00 0.00 0.71 0.00 0.00 52.55 54.51 3m1b s ASP 38 Cb -0.14 0.85 -0.02 0.00 1.01 0.00 0.00 42.92 44.62 3m1b s ASP 38 CO 0.20 -0.15 -0.12 -0.76 0.21 0.00 0.00 175.17 174.55 3m1b s LEU 39 N 0.20 2.82 -0.14 1.23 1.43 -1.26 0.43 118.68 123.39 3m1b s LEU 39 Ca -0.00 -0.25 0.02 0.00 -1.03 0.00 0.00 54.13 52.87 3m1b s LEU 39 Cb -0.03 -1.62 0.01 0.00 0.03 0.00 0.00 46.19 44.58 3m1b s LEU 39 CO 0.01 0.23 -0.21 -0.76 0.23 0.00 0.00 176.35 175.84 3m1b s LEU 40 N -0.01 2.07 -1.23 1.79 1.43 -0.08 -1.94 118.68 120.70 3m1b s LEU 40 Ca -0.03 -0.59 -0.15 0.00 -1.03 0.00 0.00 54.13 52.33 3m1b s LEU 40 Cb -0.14 -1.41 0.15 0.00 0.03 0.00 0.00 46.19 44.81 3m1b s LEU 40 CO 0.04 0.06 1.51 -0.75 0.23 0.00 0.00 176.35 177.43 3m1b s LYS 41 N 0.91 4.06 -0.38 1.70 2.20 -0.86 -2.52 119.74 124.86 3m1b s LYS 41 Ca -0.05 -2.43 -0.10 0.00 -0.36 0.00 0.00 55.97 53.03 3m1b s LYS 41 Cb -0.15 -5.18 0.01 0.00 -1.51 0.00 0.00 37.83 31.00 3m1b s LYS 41 CO -0.04 -1.89 0.38 0.09 -0.36 0.00 0.00 175.35 173.54 3m1b n ASN 42 N 6.33 -7.93 -0.24 1.43 3.02 0.71 -4.09 115.26 114.49 3m1b n ASN 42 Ca 0.40 0.85 -0.02 0.00 -0.03 0.00 0.00 54.58 55.77 3m1b n ASN 42 Cb 0.44 -5.34 -0.01 0.00 -0.61 0.00 0.00 39.78 34.26 3m1b n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3m1b n GLY 43 N 0.05 0.23 3.18 7.41 0.00 -1.26 -4.92 105.19 109.88 3m1b n GLY 43 Ca 0.08 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.84 3m1b n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3m1b s GLU 44 N -1.65 1.61 1.04 1.61 2.02 -1.26 -5.05 118.70 117.02 3m1b s GLU 44 Ca 0.00 -0.67 -0.14 0.00 0.02 0.00 0.00 54.97 54.17 3m1b s GLU 44 Cb 0.00 -1.52 0.11 0.00 0.10 0.00 0.00 34.13 32.82 3m1b s GLU 44 CO 0.00 0.38 0.47 0.54 0.02 0.00 0.00 175.26 176.67 3m1b n ARG 45 N 2.71 -1.07 -3.89 1.61 1.74 -1.26 -2.02 116.66 114.49 3m1b n ARG 45 Ca -0.16 -0.28 -0.27 0.00 -0.77 0.00 0.00 57.85 56.38 3m1b n ARG 45 Cb 0.53 -1.93 -0.17 0.00 -1.02 0.00 0.00 32.46 29.88 3m1b n ARG 45 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 3m1b s ILE 46 N -2.38 0.96 0.14 0.55 1.01 -0.82 -4.60 121.20 116.06 3m1b s ILE 46 Ca 0.60 -0.29 0.04 0.00 0.00 0.00 0.00 60.65 60.99 3m1b s ILE 46 Cb -0.19 -1.02 -0.18 0.00 0.01 0.00 0.00 42.46 41.08 3m1b s ILE 46 CO 0.65 0.32 1.32 -0.33 0.00 0.00 0.00 174.94 176.90 3m1b h GLU 47 N 8.19 0.11 -0.89 2.79 4.39 -1.97 -3.33 114.58 123.88 3m1b h GLU 47 Ca -0.28 -0.15 -0.05 0.00 0.34 0.00 0.00 59.36 59.23 3m1b h GLU 47 Cb 1.13 0.05 -0.03 0.00 -0.10 0.00 0.00 28.75 29.80 3m1b h GLU 47 CO 0.39 0.98 0.06 1.63 -1.16 0.00 0.00 179.01 180.91 3m1b n LYS 48 N -3.53 2.18 -2.55 2.33 4.01 -1.26 -4.88 118.16 114.45 3m1b n LYS 48 Ca -0.03 -1.13 -0.43 0.00 -0.51 0.00 0.00 58.31 56.22 3m1b n LYS 48 Cb 0.88 -1.69 -0.02 0.00 -0.51 0.00 0.00 35.03 33.68 3m1b n LYS 48 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 3m1b s VAL 49 N -1.53 4.23 0.20 -0.18 1.01 -1.25 -4.87 120.40 118.00 3m1b s VAL 49 Ca 0.20 1.32 0.02 0.00 0.00 0.00 0.00 61.98 63.51 3m1b s VAL 49 Cb 0.16 -4.45 -0.04 0.00 0.00 0.00 0.00 36.38 32.05 3m1b s VAL 49 CO 0.05 -0.78 0.35 -1.61 0.00 0.00 0.00 175.10 173.11 3m1b s GLU 50 N 4.29 3.47 0.19 2.72 2.02 -1.06 -4.86 118.70 125.48 3m1b s GLU 50 Ca 0.50 -0.51 0.05 0.00 0.02 0.00 0.00 54.97 55.03 3m1b s GLU 50 Cb -0.10 -2.89 -0.05 0.00 0.10 0.00 0.00 34.13 31.19 3m1b s GLU 50 CO 0.27 0.44 -0.07 -3.38 0.02 0.00 0.00 175.26 172.53 3m1b s HIS 51 N -1.87 1.47 0.41 1.61 -3.43 -1.26 -0.53 115.29 111.69 3m1b s HIS 51 Ca 0.36 -0.78 0.07 0.00 -0.80 0.00 0.00 55.06 53.92 3m1b s HIS 51 Cb -0.11 -0.78 -0.05 0.00 -1.43 0.00 0.00 32.58 30.22 3m1b s HIS 51 CO 0.29 0.10 0.18 -1.54 -2.00 0.00 0.00 174.74 171.78 3m1b s SER 52 N -3.25 4.47 0.38 7.38 1.04 -1.11 -5.04 113.70 117.57 3m1b s SER 52 Ca 0.22 -1.04 -0.28 0.00 0.48 0.00 0.00 55.95 55.34 3m1b s SER 52 Cb 0.03 -0.50 -0.11 0.00 0.10 0.00 0.00 66.02 65.54 3m1b s SER 52 CO 0.05 -0.53 1.43 0.47 0.98 0.00 0.00 173.24 175.64 3m1b n ASP 53 N -1.24 3.45 -4.38 7.02 8.00 -1.26 -4.62 116.55 123.52 3m1b n ASP 53 Ca -0.01 1.21 -0.32 0.00 0.71 0.00 0.00 54.79 56.38 3m1b n ASP 53 Cb 0.64 -1.58 0.16 0.00 -0.02 0.00 0.00 41.12 40.32 3m1b n ASP 53 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 3m1b n LEU 54 N 0.44 -0.97 0.00 0.64 4.77 -1.26 -4.87 117.00 115.75 3m1b n LEU 54 Ca 0.03 0.09 0.00 0.00 -0.03 0.00 0.00 56.01 56.09 3m1b n LEU 54 Cb 0.39 -1.13 0.00 0.00 -2.33 0.00 0.00 43.42 40.35 3m1b n LEU 54 CO 0.63 -3.25 0.00 -0.24 -1.33 0.00 0.00 177.39 173.20 3m1b n SER 55 N -2.15 0.00 -4.53 -1.43 2.88 -1.23 -5.04 113.62 102.12 3m1b n SER 55 Ca 0.04 0.00 -0.25 0.00 -1.33 0.00 0.00 58.87 57.33 3m1b n SER 55 Cb 0.57 0.00 -0.11 0.00 -0.75 0.00 0.00 64.21 63.93 3m1b n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3m1b s PHE 56 N -2.00 2.28 0.62 0.66 -0.12 -1.26 -0.96 117.98 117.20 3m1b s PHE 56 Ca 0.00 -0.66 0.08 0.00 -0.05 0.00 0.00 56.93 56.29 3m1b s PHE 56 Cb 0.00 -1.43 0.11 0.00 -0.63 0.00 0.00 43.02 41.07 3m1b s PHE 56 CO 0.00 0.39 0.86 -1.13 -0.05 0.00 0.00 175.22 175.29 3m1b n SER 57 N -0.79 1.98 0.00 1.98 3.41 -0.79 -4.96 113.62 114.45 3m1b n SER 57 Ca -0.05 -2.48 0.05 0.00 -0.26 0.00 0.00 58.87 56.13 3m1b n SER 57 Cb 0.65 -0.48 0.24 0.00 -0.26 0.00 0.00 64.21 64.36 3m1b n SER 57 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3m1b n LYS 58 N -2.41 0.17 0.01 4.33 4.76 -1.26 -0.59 118.16 123.16 3m1b n LYS 58 Ca 0.17 0.15 0.12 0.00 -2.87 0.00 0.00 58.31 55.88 3m1b n LYS 58 Cb 0.61 -1.50 0.21 0.00 -1.84 0.00 0.00 35.03 32.51 3m1b n LYS 58 CO 0.00 0.00 0.00 -0.40 -1.37 0.00 0.00 177.40 175.63 3m1b n ASP 59 N -1.22 0.55 0.00 4.39 5.68 -1.26 -4.96 116.55 119.73 3m1b n ASP 59 Ca 0.05 -0.25 0.00 0.00 -0.50 0.00 0.00 54.79 54.09 3m1b n ASP 59 Cb 0.06 0.31 0.00 0.00 -1.14 0.00 0.00 41.12 40.35 3m1b n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3m1b n TRP 60 N -1.58 0.00 -2.03 2.11 7.02 0.24 -5.05 117.44 118.15 3m1b n TRP 60 Ca 0.05 0.00 -0.42 0.00 -1.02 0.00 0.00 57.50 56.11 3m1b n TRP 60 Cb 0.35 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 29.21 3m1b n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3m1b s SER 61 N -1.27 6.68 1.16 -0.99 1.04 -1.26 -4.69 113.70 114.38 3m1b s SER 61 Ca 0.00 2.57 -0.18 0.00 0.48 0.00 0.00 55.95 58.82 3m1b s SER 61 Cb 0.00 -2.61 0.27 0.00 0.10 0.00 0.00 66.02 63.78 3m1b s SER 61 CO 0.00 -0.72 1.13 -0.36 0.98 0.00 0.00 173.24 174.27 3m1b s PHE 62 N 0.54 0.75 0.05 5.02 0.08 -1.09 -1.89 117.98 121.45 3m1b s PHE 62 Ca 0.63 0.53 -0.27 0.00 0.12 0.00 0.00 56.93 57.94 3m1b s PHE 62 Cb -0.41 -3.49 0.09 0.00 -0.57 0.00 0.00 43.02 38.64 3m1b s PHE 62 CO 0.37 -3.67 0.78 1.52 -0.10 0.00 0.00 175.22 174.12 3m1b s TYR 63 N -3.08 -0.43 -0.06 0.36 -0.85 -0.13 0.33 117.35 113.47 3m1b s TYR 63 Ca 0.71 0.31 -0.17 0.00 -0.52 0.00 0.00 57.07 57.40 3m1b s TYR 63 Cb -0.10 0.54 0.03 0.00 0.38 0.00 0.00 41.96 42.81 3m1b s TYR 63 CO 0.56 -0.65 0.39 -1.17 -1.52 0.00 0.00 175.55 173.16 3m1b s LEU 64 N -2.47 0.52 -0.11 -3.49 0.20 -0.00 -3.50 118.68 109.83 3m1b s LEU 64 Ca 0.03 0.41 0.03 0.00 0.69 0.00 0.00 54.13 55.28 3m1b s LEU 64 Cb -0.01 1.48 0.01 0.00 -0.43 0.00 0.00 46.19 47.24 3m1b s LEU 64 CO -0.09 -0.37 -0.21 -0.22 -0.29 0.00 0.00 176.35 175.17 3m1b s LEU 65 N -0.81 2.01 -0.03 -0.68 2.96 -1.26 -2.19 118.68 118.69 3m1b s LEU 65 Ca -0.09 -0.54 0.07 0.00 -0.22 0.00 0.00 54.13 53.36 3m1b s LEU 65 Cb -0.04 -1.33 -0.02 0.00 0.50 0.00 0.00 46.19 45.30 3m1b s LEU 65 CO 0.04 0.10 -0.25 -0.31 -1.32 0.00 0.00 176.35 174.61 3m1b s TYR 66 N 0.64 2.37 -0.05 5.38 1.51 -0.56 -2.75 117.35 123.89 3m1b s TYR 66 Ca -0.12 -0.45 -0.07 0.00 -1.01 0.00 0.00 57.07 55.42 3m1b s TYR 66 Cb -0.16 -1.52 0.01 0.00 -0.11 0.00 0.00 41.96 40.18 3m1b s TYR 66 CO 0.03 -0.04 0.17 1.52 -1.11 0.00 0.00 175.55 176.11 3m1b s TYR 67 N -0.56 -0.13 -0.06 2.71 1.13 0.31 -1.40 117.35 119.35 3m1b s TYR 67 Ca 0.08 0.32 0.01 0.00 -1.41 0.00 0.00 57.07 56.06 3m1b s TYR 67 Cb -0.11 0.04 0.02 0.00 -1.10 0.00 0.00 41.96 40.81 3m1b s TYR 67 CO -0.00 -0.15 -0.04 -0.08 -2.51 0.00 0.00 175.55 172.77 3m1b s THR 68 N -0.30 0.60 -0.07 -3.49 -1.32 -0.68 -2.55 115.64 107.83 3m1b s THR 68 Ca -0.04 -0.12 -0.29 0.00 -1.21 0.00 0.00 61.69 60.03 3m1b s THR 68 Cb -0.03 -0.64 -0.02 0.00 -1.51 0.00 0.00 72.50 70.30 3m1b s THR 68 CO 0.01 0.26 0.96 -0.70 -2.21 0.00 0.00 174.62 172.93 3m1b s GLU 69 N 1.19 4.46 0.10 7.08 2.12 -1.26 0.81 118.70 133.20 3m1b s GLU 69 Ca -0.07 1.34 -0.15 0.00 0.36 0.00 0.00 54.97 56.45 3m1b s GLU 69 Cb -0.14 -3.51 0.03 0.00 0.26 0.00 0.00 34.13 30.77 3m1b s GLU 69 CO -0.01 -0.19 0.36 -0.59 -0.54 0.00 0.00 175.26 174.29 3m1b s PHE 70 N 1.56 -0.16 -0.21 5.30 -0.71 0.32 -4.91 117.98 119.17 3m1b s PHE 70 Ca 0.48 -0.10 -0.02 0.00 -1.04 0.00 0.00 56.93 56.25 3m1b s PHE 70 Cb -0.19 0.19 0.01 0.00 -1.21 0.00 0.00 43.02 41.82 3m1b s PHE 70 CO 0.21 -0.64 -0.09 0.99 -1.34 0.00 0.00 175.22 174.35 3m1b s THR 71 N -3.43 2.87 0.04 -4.49 2.01 -1.26 -1.94 115.64 109.44 3m1b s THR 71 Ca 0.01 -0.74 -0.03 0.00 0.31 0.00 0.00 61.69 61.25 3m1b s THR 71 Cb 0.02 -2.32 -0.04 0.00 0.01 0.00 0.00 72.50 70.17 3m1b s THR 71 CO -0.09 0.41 0.23 -2.16 -0.69 0.00 0.00 174.62 172.32 3m1b s PRO 72 N 1.39 3.49 0.38 4.92 0.04 -1.26 -4.85 135.00 139.10 3m1b s PRO 72 Ca 0.04 -0.29 0.08 0.00 0.04 0.00 0.00 61.00 60.87 3m1b s PRO 72 Cb -0.14 -3.04 -0.07 0.00 0.04 0.00 0.00 34.50 31.28 3m1b s PRO 72 CO -0.06 0.62 -0.04 0.99 0.04 0.00 0.00 177.00 178.55 3m1b s THR 73 N -1.43 2.08 0.08 1.26 2.01 -1.26 -2.02 115.64 116.36 3m1b s THR 73 Ca 0.32 -2.10 0.33 0.00 0.31 0.00 0.00 61.69 60.56 3m1b s THR 73 Cb -0.13 -2.82 0.39 0.00 0.01 0.00 0.00 72.50 69.95 3m1b s THR 73 CO 0.22 -0.10 1.98 -0.08 -0.69 0.00 0.00 174.62 175.96 3m1b h GLU 74 N 1.90 0.00 -0.05 4.92 4.57 -2.00 -2.72 114.58 121.20 3m1b h GLU 74 Ca -0.43 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 57.75 3m1b h GLU 74 Cb 1.24 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.83 3m1b h GLU 74 CO 0.76 0.00 0.01 0.87 -1.18 0.00 0.00 179.01 179.47 3m1b h LYS 75 N 0.00 0.08 -6.32 1.92 6.56 -2.05 -3.44 116.57 113.32 3m1b h LYS 75 Ca 0.00 -0.02 -0.55 0.00 -1.06 0.00 0.00 60.65 59.02 3m1b h LYS 75 Cb 0.48 -0.01 -0.01 0.00 -0.57 0.00 0.00 32.23 32.13 3m1b h LYS 75 CO 0.00 0.30 0.91 -0.51 -2.06 0.00 0.00 179.45 178.09 3m1b s ASP 76 N -5.51 6.81 -0.11 0.86 1.11 -1.03 -5.03 116.67 113.77 3m1b s ASP 76 Ca -0.14 2.10 -0.06 0.00 0.18 0.00 0.00 52.55 54.63 3m1b s ASP 76 Cb 0.05 -2.55 -0.04 0.00 1.07 0.00 0.00 42.92 41.45 3m1b s ASP 76 CO 0.68 -0.78 0.11 -1.83 1.18 0.00 0.00 175.17 174.53 3m1b s GLU 77 N 2.94 3.33 -0.10 8.23 1.03 -1.26 -4.77 118.70 128.09 3m1b s GLU 77 Ca 0.65 -0.20 0.02 0.00 0.03 0.00 0.00 54.97 55.48 3m1b s GLU 77 Cb -0.31 -3.09 0.01 0.00 -0.80 0.00 0.00 34.13 29.94 3m1b s GLU 77 CO 0.26 0.76 -0.17 0.71 -1.33 0.00 0.00 175.26 175.49 3m1b s TYR 78 N -1.00 2.02 0.02 4.83 2.02 -1.25 -0.21 117.35 123.78 3m1b s TYR 78 Ca 0.15 -0.89 0.01 0.00 -0.37 0.00 0.00 57.07 55.96 3m1b s TYR 78 Cb -0.12 -1.43 -0.02 0.00 -0.40 0.00 0.00 41.96 40.00 3m1b s TYR 78 CO 0.04 -0.43 -0.04 0.00 -1.57 0.00 0.00 175.55 173.54 3m1b s ALA 79 N 0.79 0.25 -0.35 3.71 0.00 -1.05 -2.39 121.76 122.72 3m1b s ALA 79 Ca -0.11 -0.58 -0.02 0.00 0.00 0.00 0.00 51.96 51.25 3m1b s ALA 79 Cb -0.16 0.10 0.08 0.00 0.00 0.00 0.00 23.12 23.14 3m1b s ALA 79 CO 0.02 -0.10 0.10 0.00 0.00 0.00 0.00 175.76 175.77 3m1b s ARG 81 N 1.19 4.09 -0.00 0.00 3.52 0.17 -3.88 118.95 124.04 3m1b s ARG 81 Ca 0.02 0.38 0.00 0.00 -0.13 0.00 0.00 55.73 56.00 3m1b s ARG 81 Cb -0.21 -3.31 0.00 0.00 -1.56 0.00 0.00 34.95 29.87 3m1b s ARG 81 CO -0.03 0.47 -0.01 0.08 -0.81 0.00 0.00 175.30 175.01 3m1b s VAL 82 N -0.37 0.07 -0.21 7.11 1.01 -1.15 -0.19 120.40 126.67 3m1b s VAL 82 Ca 0.23 -0.03 0.01 0.00 0.00 0.00 0.00 61.98 62.19 3m1b s VAL 82 Cb -0.16 -0.08 0.05 0.00 0.00 0.00 0.00 36.38 36.19 3m1b s VAL 82 CO 0.11 0.03 -0.09 0.21 0.00 0.00 0.00 175.10 175.35 3m1b s ASN 83 N 0.04 3.55 0.50 3.32 2.47 -1.21 -1.80 114.94 121.80 3m1b s ASN 83 Ca -0.00 -0.97 0.05 0.00 0.42 0.00 0.00 52.86 52.35 3m1b s ASN 83 Cb -0.01 -1.24 -0.00 0.00 -1.45 0.00 0.00 41.25 38.55 3m1b s ASN 83 CO -0.00 -0.16 0.24 -2.28 -3.72 0.00 0.00 177.10 171.17 3m1b s HIS 84 N 1.38 1.96 -0.76 0.43 5.65 -1.26 -3.86 115.29 118.83 3m1b s HIS 84 Ca -0.03 -0.80 0.26 0.00 0.25 0.00 0.00 55.06 54.74 3m1b s HIS 84 Cb -0.17 -1.85 0.75 0.00 -1.18 0.00 0.00 32.58 30.13 3m1b s HIS 84 CO -0.08 -0.11 1.67 1.33 -0.65 0.00 0.00 174.74 176.91 3m1b n VAL 85 N -1.49 0.43 1.75 0.89 0.24 -1.26 -2.43 118.33 116.47 3m1b n VAL 85 Ca -0.06 -0.23 0.08 0.00 -2.04 0.00 0.00 64.34 62.09 3m1b n VAL 85 Cb 0.65 -0.43 0.48 0.00 -1.47 0.00 0.00 33.84 33.07 3m1b n VAL 85 CO 0.00 0.00 0.00 0.35 -2.14 0.00 0.00 176.83 175.04 3m1b n THR 86 N -2.09 0.00 -4.90 3.34 -2.24 -1.26 -4.76 114.28 102.37 3m1b n THR 86 Ca 0.05 0.00 -0.33 0.00 -2.27 0.00 0.00 64.05 61.51 3m1b n THR 86 Cb 0.42 -0.35 -0.16 0.00 -2.10 0.00 0.00 70.33 68.14 3m1b n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3m1b s LEU 87 N -1.58 2.43 0.25 3.22 1.43 -1.02 -4.98 118.68 118.44 3m1b s LEU 87 Ca 0.24 -0.44 -0.05 0.00 -1.03 0.00 0.00 54.13 52.85 3m1b s LEU 87 Cb 0.11 -1.52 0.30 0.00 0.03 0.00 0.00 46.19 45.10 3m1b s LEU 87 CO 0.19 0.15 1.85 0.28 0.23 0.00 0.00 176.35 179.05 3m1b h SER 88 N 6.81 1.00 -5.05 2.29 0.02 -1.85 -3.45 113.55 113.31 3m1b h SER 88 Ca -0.24 -0.11 -0.07 0.00 -0.84 0.00 0.00 61.79 60.53 3m1b h SER 88 Cb 1.22 -0.26 -0.15 0.00 0.14 0.00 0.00 62.40 63.35 3m1b h SER 88 CO 0.53 0.84 -0.09 0.00 -1.14 0.00 0.00 176.83 176.97 3m1b s GLN 89 N -5.63 0.98 0.58 3.45 1.03 -1.26 -5.15 119.66 113.66 3m1b s GLN 89 Ca -0.12 -0.49 -0.19 0.00 0.04 0.00 0.00 55.36 54.60 3m1b s GLN 89 Cb 0.16 0.43 -0.05 0.00 0.03 0.00 0.00 33.01 33.59 3m1b s GLN 89 CO 0.82 -0.36 1.05 -0.35 -2.54 0.00 0.00 175.29 173.91 3m1b n PRO 90 N 0.22 1.07 -4.39 9.60 -0.04 -1.26 -4.93 135.00 135.27 3m1b n PRO 90 Ca -0.18 0.41 -0.34 0.00 -0.04 0.00 0.00 63.50 63.35 3m1b n PRO 90 Cb 0.61 -2.24 -0.11 0.00 -0.04 0.00 0.00 33.50 31.72 3m1b n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3m1b s LYS 91 N -2.74 3.42 -0.15 0.54 2.47 -0.75 -4.94 119.74 117.59 3m1b s LYS 91 Ca 0.74 -0.48 -0.15 0.00 -1.56 0.00 0.00 55.97 54.52 3m1b s LYS 91 Cb -0.43 -2.87 -0.05 0.00 -1.46 0.00 0.00 37.83 33.03 3m1b s LYS 91 CO 0.48 0.41 0.33 0.42 0.16 0.00 0.00 175.35 177.14 3m1b s ILE 92 N -0.08 5.29 -0.08 5.43 1.01 -1.26 -2.93 121.20 128.58 3m1b s ILE 92 Ca 0.03 0.62 0.01 0.00 0.00 0.00 0.00 60.65 61.31 3m1b s ILE 92 Cb -0.13 -3.67 0.02 0.00 0.01 0.00 0.00 42.46 38.69 3m1b s ILE 92 CO 0.02 0.38 -0.10 -0.69 0.00 0.00 0.00 174.94 174.55 3m1b s VAL 93 N 0.51 1.01 0.96 2.92 1.01 -1.25 -5.03 120.40 120.52 3m1b s VAL 93 Ca 0.18 -0.36 -0.12 0.00 0.00 0.00 0.00 61.98 61.68 3m1b s VAL 93 Cb -0.13 -0.96 0.17 0.00 0.00 0.00 0.00 36.38 35.45 3m1b s VAL 93 CO 0.05 0.34 1.10 -0.54 0.00 0.00 0.00 175.10 176.05 3m1b s LYS 94 N 1.02 0.71 -0.22 2.72 3.01 -1.26 -2.48 119.74 123.24 3m1b s LYS 94 Ca -0.08 0.49 0.00 0.00 -1.01 0.00 0.00 55.97 55.37 3m1b s LYS 94 Cb -0.15 -1.77 0.03 0.00 -1.01 0.00 0.00 37.83 34.93 3m1b s LYS 94 CO -0.00 -2.53 -0.12 -0.46 0.51 0.00 0.00 175.35 172.74 3m1b s TRP 95 N -3.04 2.98 -0.43 3.18 -0.00 -1.00 -4.72 118.94 115.90 3m1b s TRP 95 Ca 0.65 -1.67 -0.25 0.00 -0.00 0.00 0.00 56.10 54.82 3m1b s TRP 95 Cb -0.17 -1.98 0.02 0.00 -0.00 0.00 0.00 33.47 31.33 3m1b s TRP 95 CO 0.56 -0.77 0.91 0.34 -0.00 0.00 0.00 176.95 177.99 3m1b s ASP 96 N 1.28 6.55 0.00 5.86 -1.08 -1.26 -4.81 116.67 123.21 3m1b s ASP 96 Ca 0.01 0.26 0.00 0.00 -0.52 0.00 0.00 52.55 52.30 3m1b s ASP 96 Cb -0.16 -2.45 0.00 0.00 -1.46 0.00 0.00 42.92 38.86 3m1b s ASP 96 CO -0.08 -0.96 0.93 -2.11 0.52 0.00 0.00 175.17 173.47 3m1b n ARG 97 N 6.97 0.74 -2.70 4.34 1.85 -1.26 -2.20 116.66 124.40 3m1b n ARG 97 Ca 0.06 0.00 -0.05 0.00 -1.00 0.00 0.00 57.85 56.86 3m1b n ARG 97 Cb 0.48 -1.13 0.10 0.00 -1.05 0.00 0.00 32.46 30.86 3m1b n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3m1b n ASP 98 N 0.89 -0.69 0.00 2.89 10.43 -1.26 -4.72 116.55 124.09 3m1b n ASP 98 Ca 0.00 -2.37 0.00 0.00 2.57 0.00 0.00 54.79 54.99 3m1b n ASP 98 Cb 0.37 0.43 0.00 0.00 1.84 0.00 0.00 41.12 43.76 3m1b n ASP 98 CO 0.00 0.00 0.00 0.80 -1.07 0.00 0.00 177.20 176.93