#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 1.06 -0.18 6.28 -0.21 -1.26 -4.80 119.66 120.55 3m1b s GLN 2 Ca 0.00 -0.85 -0.20 0.00 0.02 0.00 0.00 55.36 54.33 3m1b s GLN 2 Cb 0.00 -2.31 -0.03 0.00 1.00 0.00 0.00 33.01 31.67 3m1b s GLN 2 CO 0.00 -0.72 0.60 1.03 -2.12 0.00 0.00 175.29 174.08 3m1b s ARG 3 N 1.59 4.24 0.14 2.91 0.52 -1.06 -4.93 118.95 122.36 3m1b s ARG 3 Ca 0.00 0.59 -0.30 0.00 -0.52 0.00 0.00 55.73 55.50 3m1b s ARG 3 Cb -0.18 -3.55 -0.07 0.00 0.52 0.00 0.00 34.95 31.68 3m1b s ARG 3 CO -0.11 -0.15 0.94 -0.08 0.02 0.00 0.00 175.30 175.92 3m1b s THR 4 N 1.61 4.41 0.22 0.02 -1.32 -1.26 -0.95 115.64 118.36 3m1b s THR 4 Ca 0.28 2.04 -0.32 0.00 -1.21 0.00 0.00 61.69 62.48 3m1b s THR 4 Cb -0.16 -4.31 -0.14 0.00 -1.51 0.00 0.00 72.50 66.39 3m1b s THR 4 CO 0.11 0.37 1.35 -0.81 -2.21 0.00 0.00 174.62 173.43 3m1b n PRO 5 N 2.44 1.83 -3.95 7.08 -0.04 -1.26 -4.59 135.00 136.51 3m1b n PRO 5 Ca 0.01 0.65 -0.35 0.00 -0.04 0.00 0.00 63.50 63.77 3m1b n PRO 5 Cb 0.49 -2.28 -0.14 0.00 -0.04 0.00 0.00 33.50 31.53 3m1b n PRO 5 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3m1b s LYS 6 N -0.37 3.39 -0.20 0.54 2.20 -0.74 -4.99 119.74 119.57 3m1b s LYS 6 Ca 0.70 -0.62 -0.05 0.00 -0.36 0.00 0.00 55.97 55.63 3m1b s LYS 6 Cb -0.70 -3.00 -0.03 0.00 -1.51 0.00 0.00 37.83 32.60 3m1b s LYS 6 CO 0.50 -0.17 0.01 0.42 -0.36 0.00 0.00 175.35 175.75 3m1b s ILE 7 N 1.41 4.05 0.11 5.43 1.01 -1.26 -0.98 121.20 130.97 3m1b s ILE 7 Ca 0.05 -0.28 0.08 0.00 0.00 0.00 0.00 60.65 60.50 3m1b s ILE 7 Cb -0.14 -2.83 -0.04 0.00 0.01 0.00 0.00 42.46 39.45 3m1b s ILE 7 CO -0.03 0.42 -0.12 -1.10 0.00 0.00 0.00 174.94 174.12 3m1b s GLN 8 N 1.00 2.04 -0.06 2.79 -0.21 -0.95 -5.04 119.66 119.23 3m1b s GLN 8 Ca 0.02 -1.09 -0.01 0.00 0.02 0.00 0.00 55.36 54.30 3m1b s GLN 8 Cb -0.14 -2.25 0.03 0.00 1.00 0.00 0.00 33.01 31.65 3m1b s GLN 8 CO 0.02 0.49 0.02 0.08 -2.12 0.00 0.00 175.29 173.78 3m1b s VAL 9 N -1.25 0.21 0.25 1.09 1.01 -1.26 -2.62 120.40 117.83 3m1b s VAL 9 Ca 0.21 0.22 -0.11 0.00 0.00 0.00 0.00 61.98 62.30 3m1b s VAL 9 Cb -0.11 -0.40 -0.01 0.00 0.00 0.00 0.00 36.38 35.87 3m1b s VAL 9 CO 0.13 0.23 0.44 -0.72 0.00 0.00 0.00 175.10 175.18 3m1b s TYR 10 N 2.00 0.48 0.16 5.22 1.13 -0.82 -4.78 117.35 120.75 3m1b s TYR 10 Ca 0.04 -0.83 0.04 0.00 -1.41 0.00 0.00 57.07 54.92 3m1b s TYR 10 Cb -0.12 0.10 -0.04 0.00 -1.10 0.00 0.00 41.96 40.80 3m1b s TYR 10 CO -0.04 -0.97 0.19 -1.54 -2.51 0.00 0.00 175.55 170.68 3m1b s SER 11 N -3.05 5.80 0.04 -0.18 1.04 -1.26 0.13 113.70 116.22 3m1b s SER 11 Ca 0.25 -0.03 -0.33 0.00 0.48 0.00 0.00 55.95 56.32 3m1b s SER 11 Cb 0.00 -1.60 -0.18 0.00 0.10 0.00 0.00 66.02 64.34 3m1b s SER 11 CO 0.10 0.06 1.39 -0.09 0.98 0.00 0.00 173.24 175.68 3m1b h ARG 12 N 2.27 -1.13 -6.44 4.02 2.43 -0.62 -3.45 114.38 111.46 3m1b h ARG 12 Ca -0.48 0.08 -0.62 0.00 -0.81 0.00 0.00 59.98 58.14 3m1b h ARG 12 Cb 1.20 0.26 -0.14 0.00 -0.42 0.00 0.00 29.97 30.86 3m1b h ARG 12 CO 0.65 -0.76 -0.74 -1.01 -1.51 0.00 0.00 179.97 176.60 3m1b s HIS 13 N -5.42 2.55 0.05 2.20 3.76 -1.26 -5.05 115.29 112.12 3m1b s HIS 13 Ca -0.17 -0.25 -0.32 0.00 -0.15 0.00 0.00 55.06 54.16 3m1b s HIS 13 Cb 0.02 -1.23 -0.17 0.00 1.11 0.00 0.00 32.58 32.31 3m1b s HIS 13 CO 0.52 0.53 0.81 -2.30 -0.85 0.00 0.00 174.74 173.45 3m1b n PRO 14 N -0.05 0.00 -2.05 8.40 -0.02 -1.26 -4.73 135.00 135.29 3m1b n PRO 14 Ca -0.10 0.00 -0.30 0.00 -2.02 0.00 0.00 63.50 61.07 3m1b n PRO 14 Cb 0.56 -1.20 -0.04 0.00 -0.02 0.00 0.00 33.50 32.80 3m1b n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3m1b s ALA 15 N -0.23 1.82 -0.50 3.55 0.00 -1.26 -4.94 121.76 120.20 3m1b s ALA 15 Ca 0.74 -1.25 -0.18 0.00 0.00 0.00 0.00 51.96 51.26 3m1b s ALA 15 Cb -1.03 -4.48 0.07 0.00 0.00 0.00 0.00 23.12 17.67 3m1b s ALA 15 CO 0.50 -4.54 0.55 -1.21 0.00 0.00 0.00 175.76 171.06 3m1b s GLU 16 N 7.01 3.07 -0.15 0.00 2.02 -1.26 -5.03 118.70 124.36 3m1b s GLU 16 Ca 0.69 -1.07 -0.40 0.00 0.02 0.00 0.00 54.97 54.22 3m1b s GLU 16 Cb -0.08 -4.12 -0.17 0.00 0.10 0.00 0.00 34.13 29.86 3m1b s GLU 16 CO 0.06 -1.17 1.52 0.09 0.02 0.00 0.00 175.26 175.77 3m1b n ASN 17 N 5.85 1.74 -2.16 -0.19 3.02 -1.26 -2.47 115.26 119.79 3m1b n ASN 17 Ca -0.09 1.11 -0.07 0.00 -0.03 0.00 0.00 54.58 55.50 3m1b n ASN 17 Cb 0.45 -1.11 0.04 0.00 -0.61 0.00 0.00 39.78 38.55 3m1b n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3m1b n GLY 18 N 3.30 0.05 3.33 7.41 0.00 -0.65 -5.01 105.19 113.62 3m1b n GLY 18 Ca 0.23 -0.10 0.02 0.00 0.00 0.00 0.00 46.02 46.17 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 -4.27 0.21 0.41 1.61 2.20 -1.03 -5.06 119.74 113.81 3m1b s LYS 19 Ca 0.07 0.53 -0.22 0.00 -0.36 0.00 0.00 55.97 55.99 3m1b s LYS 19 Cb -0.01 0.32 -0.14 0.00 -1.51 0.00 0.00 37.83 36.49 3m1b s LYS 19 CO 0.33 -0.08 0.39 0.45 -0.36 0.00 0.00 175.35 176.08 3m1b n SER 20 N 4.87 -1.58 -0.78 1.43 2.88 -1.26 -4.42 113.62 114.76 3m1b n SER 20 Ca -0.08 0.88 0.00 0.00 -1.33 0.00 0.00 58.87 58.33 3m1b n SER 20 Cb 0.53 -1.03 0.00 0.00 -0.75 0.00 0.00 64.21 62.96 3m1b n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3m1b n ASN 21 N 1.64 0.00 -4.01 -3.46 2.85 0.16 -4.96 115.26 107.49 3m1b n ASN 21 Ca 0.12 -0.78 -0.19 0.00 -0.11 0.00 0.00 54.58 53.62 3m1b n ASN 21 Cb 0.39 0.00 -0.15 0.00 1.24 0.00 0.00 39.78 41.27 3m1b n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3m1b s PHE 22 N -7.51 0.83 -0.03 1.20 0.08 -1.26 -0.88 117.98 110.42 3m1b s PHE 22 Ca 0.00 -0.18 0.02 0.00 0.12 0.00 0.00 56.93 56.90 3m1b s PHE 22 Cb 0.00 -0.56 -0.03 0.00 -0.57 0.00 0.00 43.02 41.86 3m1b s PHE 22 CO 0.00 -0.04 -0.06 -1.17 -0.10 0.00 0.00 175.22 173.84 3m1b s LEU 23 N -0.05 3.20 -0.02 -0.37 2.96 0.21 0.18 118.68 124.78 3m1b s LEU 23 Ca 0.01 -0.08 0.07 0.00 -0.22 0.00 0.00 54.13 53.91 3m1b s LEU 23 Cb -0.05 -1.78 -0.02 0.00 0.50 0.00 0.00 46.19 44.84 3m1b s LEU 23 CO -0.00 0.32 -0.24 0.20 -1.32 0.00 0.00 176.35 175.31 3m1b s ASN 24 N -1.17 2.79 -0.34 3.68 0.01 0.35 -0.45 114.94 119.80 3m1b s ASN 24 Ca 0.15 -0.44 0.03 0.00 -0.71 0.00 0.00 52.86 51.89 3m1b s ASN 24 Cb -0.11 -0.39 0.10 0.00 0.41 0.00 0.00 41.25 41.26 3m1b s ASN 24 CO 0.05 0.28 0.08 0.00 -1.51 0.00 0.00 177.10 176.00 3m1b s TYR 26 N 1.03 3.02 -0.21 0.00 5.04 -1.08 -0.62 117.35 124.54 3m1b s TYR 26 Ca 0.11 -0.54 -0.06 0.00 -2.44 0.00 0.00 57.07 54.14 3m1b s TYR 26 Cb -0.19 -2.09 -0.03 0.00 0.35 0.00 0.00 41.96 40.00 3m1b s TYR 26 CO -0.12 -0.30 0.03 0.08 -1.34 0.00 0.00 175.55 173.90 3m1b s VAL 27 N 1.10 4.22 0.06 3.14 1.01 0.12 -2.25 120.40 127.80 3m1b s VAL 27 Ca 0.02 -0.22 0.07 0.00 0.00 0.00 0.00 61.98 61.86 3m1b s VAL 27 Cb -0.14 -2.92 -0.03 0.00 0.00 0.00 0.00 36.38 33.29 3m1b s VAL 27 CO 0.01 0.41 -0.21 -0.94 0.00 0.00 0.00 175.10 174.38 3m1b s SER 28 N 0.99 2.47 0.00 3.32 1.04 -0.15 -0.52 113.70 120.85 3m1b s SER 28 Ca 0.03 -0.57 0.00 0.00 0.48 0.00 0.00 55.95 55.89 3m1b s SER 28 Cb -0.14 -0.18 0.00 0.00 0.10 0.00 0.00 66.02 65.80 3m1b s SER 28 CO 0.02 0.13 0.00 0.61 0.98 0.00 0.00 173.24 174.98 3m1b n GLY 29 N 1.62 0.75 3.95 7.32 0.00 -1.12 -1.80 105.19 115.92 3m1b n GLY 29 Ca -0.18 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.61 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 -2.00 3.10 -0.30 1.61 -0.71 -1.06 -4.36 117.98 114.27 3m1b s PHE 30 Ca 0.00 0.20 -0.17 0.00 -1.04 0.00 0.00 56.93 55.92 3m1b s PHE 30 Cb 0.00 -2.51 0.20 0.00 -1.21 0.00 0.00 43.02 39.50 3m1b s PHE 30 CO 0.00 -0.59 1.25 -1.58 -1.34 0.00 0.00 175.22 172.96 3m1b s HIS 31 N -2.68 -0.11 1.01 3.49 2.46 -0.13 -1.89 115.29 117.45 3m1b s HIS 31 Ca 0.52 0.22 -0.17 0.00 0.47 0.00 0.00 55.06 56.10 3m1b s HIS 31 Cb -0.10 0.09 0.24 0.00 -0.13 0.00 0.00 32.58 32.68 3m1b s HIS 31 CO 0.39 -0.05 1.28 -0.35 -2.47 0.00 0.00 174.74 173.54 3m1b n PRO 32 N 3.04 -1.59 0.09 2.88 -0.04 -1.26 -2.57 135.00 135.56 3m1b n PRO 32 Ca -0.17 -1.99 0.13 0.00 -0.04 0.00 0.00 63.50 61.43 3m1b n PRO 32 Cb 0.56 -1.40 0.45 0.00 -0.04 0.00 0.00 33.50 33.07 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 -4.01 0.66 -4.60 3.54 3.41 -1.26 -4.74 113.62 106.62 3m1b n SER 33 Ca 0.16 0.58 -0.42 0.00 -0.26 0.00 0.00 58.87 58.93 3m1b n SER 33 Cb 0.57 -0.75 -0.03 0.00 -0.26 0.00 0.00 64.21 63.75 3m1b n SER 33 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 3m1b s ASP 34 N -4.23 5.36 0.06 4.04 -1.08 -1.26 -4.91 116.67 114.64 3m1b s ASP 34 Ca 0.10 1.79 -0.16 0.00 -0.52 0.00 0.00 52.55 53.76 3m1b s ASP 34 Cb 0.13 -2.51 0.03 0.00 -1.46 0.00 0.00 42.92 39.11 3m1b s ASP 34 CO 0.55 -2.05 0.38 -0.51 0.52 0.00 0.00 175.17 174.06 3m1b s ILE 35 N 8.67 0.07 -0.03 4.11 2.07 -1.26 -4.29 121.20 130.54 3m1b s ILE 35 Ca 1.00 -0.55 0.02 0.00 -1.41 0.00 0.00 60.65 59.70 3m1b s ILE 35 Cb -0.31 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 41.29 3m1b s ILE 35 CO 0.34 -0.31 -0.07 -0.70 -1.91 0.00 0.00 174.94 172.30 3m1b s GLU 36 N -2.75 0.78 -0.00 3.50 -6.30 -0.90 -5.05 118.70 107.97 3m1b s GLU 36 Ca -0.04 -0.21 -0.00 0.00 -2.50 0.00 0.00 54.97 52.23 3m1b s GLU 36 Cb -0.00 -0.76 0.00 0.00 0.00 0.00 0.00 34.13 33.37 3m1b s GLU 36 CO -0.04 0.05 0.01 0.08 0.02 0.00 0.00 175.26 175.37 3m1b s VAL 37 N 0.36 -0.01 -0.02 3.70 1.01 -1.26 -1.07 120.40 123.11 3m1b s VAL 37 Ca -0.05 0.03 -0.01 0.00 0.00 0.00 0.00 61.98 61.95 3m1b s VAL 37 Cb -0.09 -0.02 0.02 0.00 0.00 0.00 0.00 36.38 36.28 3m1b s VAL 37 CO 0.00 0.01 0.04 -1.81 0.00 0.00 0.00 175.10 173.34 3m1b s ASP 38 N 0.14 -0.00 -0.04 3.32 1.01 -0.32 -5.03 116.67 115.75 3m1b s ASP 38 Ca -0.01 0.07 -0.04 0.00 0.71 0.00 0.00 52.55 53.28 3m1b s ASP 38 Cb -0.02 0.02 -0.04 0.00 1.01 0.00 0.00 42.92 43.89 3m1b s ASP 38 CO -0.00 -0.06 0.16 -0.76 0.21 0.00 0.00 175.17 174.71 3m1b s LEU 39 N 0.49 4.32 -0.35 1.23 1.43 -1.26 -0.69 118.68 123.85 3m1b s LEU 39 Ca -0.04 0.36 -0.00 0.00 -1.03 0.00 0.00 54.13 53.42 3m1b s LEU 39 Cb -0.06 -2.42 0.12 0.00 0.03 0.00 0.00 46.19 43.86 3m1b s LEU 39 CO -0.02 0.31 0.17 -0.76 0.23 0.00 0.00 176.35 176.28 3m1b s LEU 40 N -1.65 1.84 -0.50 1.79 1.43 0.42 -1.55 118.68 120.47 3m1b s LEU 40 Ca 0.23 -1.99 -0.26 0.00 -1.03 0.00 0.00 54.13 51.08 3m1b s LEU 40 Cb -0.12 -0.73 -0.08 0.00 0.03 0.00 0.00 46.19 45.29 3m1b s LEU 40 CO 0.14 -0.35 2.42 1.17 0.23 0.00 0.00 176.35 179.95 3m1b n LYS 41 N 4.36 1.05 -0.86 1.70 4.81 -1.25 -2.00 118.16 125.97 3m1b n LYS 41 Ca 0.04 0.03 -0.04 0.00 -0.87 0.00 0.00 58.31 57.46 3m1b n LYS 41 Cb 0.39 -3.35 -0.02 0.00 0.02 0.00 0.00 35.03 32.07 3m1b n LYS 41 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 3m1b n ASN 42 N 15.46 -3.63 -0.08 3.14 3.02 -0.37 -1.87 115.26 130.93 3m1b n ASN 42 Ca 0.38 0.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.03 3m1b n ASN 42 Cb 0.52 -2.63 0.00 0.00 -0.61 0.00 0.00 39.78 37.06 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 0.35 1.01 2.67 7.41 0.00 -0.85 -5.01 105.19 110.78 3m1b n GLY 43 Ca -0.04 -0.12 -0.29 0.00 0.00 0.00 0.00 46.02 45.57 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 -0.86 0.54 -0.29 1.61 8.01 -0.78 -5.04 118.70 121.89 3m1b s GLU 44 Ca 0.00 -0.84 -0.14 0.00 0.01 0.00 0.00 54.97 54.00 3m1b s GLU 44 Cb 0.00 -1.74 -0.08 0.00 -4.31 0.00 0.00 34.13 28.00 3m1b s GLU 44 CO 0.00 -0.96 0.91 0.54 0.01 0.00 0.00 175.26 175.76 3m1b n ARG 45 N 4.99 0.00 -1.72 1.61 1.74 -1.26 -3.85 116.66 118.18 3m1b n ARG 45 Ca -0.04 0.00 -0.38 0.00 -0.77 0.00 0.00 57.85 56.66 3m1b n ARG 45 Cb 0.43 -0.56 -0.03 0.00 -1.02 0.00 0.00 32.46 31.28 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 2.83 3.13 0.06 0.55 1.01 -0.59 -4.83 121.20 123.36 3m1b s ILE 46 Ca 0.48 0.09 -0.25 0.00 0.00 0.00 0.00 60.65 60.97 3m1b s ILE 46 Cb -0.51 -3.30 -0.16 0.00 0.01 0.00 0.00 42.46 38.50 3m1b s ILE 46 CO 0.21 -0.27 1.62 -0.33 0.00 0.00 0.00 174.94 176.17 3m1b h GLU 47 N 17.48 -0.10 -4.24 2.79 4.39 -1.90 -3.32 114.58 129.68 3m1b h GLU 47 Ca -0.27 0.01 -0.71 0.00 0.34 0.00 0.00 59.36 58.73 3m1b h GLU 47 Cb 1.23 0.02 -0.05 0.00 -0.10 0.00 0.00 28.75 29.85 3m1b h GLU 47 CO 1.15 0.03 2.96 1.63 -1.16 0.00 0.00 179.01 183.62 3m1b n LYS 48 N -5.08 2.93 -4.11 2.33 4.76 -1.26 -4.90 118.16 112.83 3m1b n LYS 48 Ca -0.08 -2.74 -0.33 0.00 -2.87 0.00 0.00 58.31 52.29 3m1b n LYS 48 Cb 0.11 -3.30 -0.16 0.00 -1.84 0.00 0.00 35.03 29.84 3m1b n LYS 48 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 3m1b s VAL 49 N 3.23 2.12 0.44 -0.18 1.01 -1.25 -4.78 120.40 120.99 3m1b s VAL 49 Ca 0.48 -0.96 -0.13 0.00 0.00 0.00 0.00 61.98 61.37 3m1b s VAL 49 Cb 0.12 -1.91 -0.07 0.00 0.00 0.00 0.00 36.38 34.52 3m1b s VAL 49 CO -0.06 0.50 0.84 -1.61 0.00 0.00 0.00 175.10 174.77 3m1b s GLU 50 N 1.29 3.84 -0.04 2.72 8.01 -0.92 -4.96 118.70 128.65 3m1b s GLU 50 Ca 0.04 0.64 -0.01 0.00 0.01 0.00 0.00 54.97 55.65 3m1b s GLU 50 Cb -0.13 -2.31 0.03 0.00 -4.31 0.00 0.00 34.13 27.41 3m1b s GLU 50 CO -0.12 -0.11 0.07 -3.38 0.01 0.00 0.00 175.26 171.73 3m1b s HIS 51 N -2.44 -0.05 0.97 1.61 -3.43 -1.26 -1.25 115.29 109.44 3m1b s HIS 51 Ca 0.54 0.26 -0.15 0.00 -0.80 0.00 0.00 55.06 54.90 3m1b s HIS 51 Cb -0.10 -0.17 0.22 0.00 -1.43 0.00 0.00 32.58 31.10 3m1b s HIS 51 CO 0.31 -0.11 1.33 -1.54 -2.00 0.00 0.00 174.74 172.72 3m1b s SER 52 N 1.04 2.93 1.12 7.38 1.04 0.19 -4.99 113.70 122.41 3m1b s SER 52 Ca -0.08 0.09 -0.13 0.00 0.48 0.00 0.00 55.95 56.31 3m1b s SER 52 Cb -0.12 -0.06 0.24 0.00 0.10 0.00 0.00 66.02 66.18 3m1b s SER 52 CO -0.04 -2.84 0.88 0.47 0.98 0.00 0.00 173.24 172.69 3m1b n ASP 53 N -3.78 -1.52 -4.40 7.02 8.00 -1.26 -4.46 116.55 116.15 3m1b n ASP 53 Ca 0.17 -0.05 -0.34 0.00 0.71 0.00 0.00 54.79 55.27 3m1b n ASP 53 Cb 0.59 -1.25 -0.13 0.00 -0.02 0.00 0.00 41.12 40.31 3m1b n ASP 53 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 3m1b s LEU 54 N -6.12 3.06 0.00 0.64 0.20 -1.26 -4.24 118.68 110.96 3m1b s LEU 54 Ca 0.66 -0.27 0.00 0.00 0.69 0.00 0.00 54.13 55.21 3m1b s LEU 54 Cb -0.23 -1.76 0.00 0.00 -0.43 0.00 0.00 46.19 43.77 3m1b s LEU 54 CO 0.64 0.06 0.00 -0.24 -0.29 0.00 0.00 176.35 176.53 3m1b n SER 55 N 4.24 0.98 -1.38 3.68 2.88 -1.18 -4.97 113.62 117.87 3m1b n SER 55 Ca -0.18 0.00 -0.03 0.00 -1.33 0.00 0.00 58.87 57.33 3m1b n SER 55 Cb 0.52 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.97 3m1b n SER 55 CO 0.00 0.00 0.00 2.22 -1.23 0.00 0.00 175.04 176.03 3m1b n PHE 56 N 0.00 -0.49 -4.15 0.66 1.16 -1.26 -2.04 117.46 111.34 3m1b n PHE 56 Ca 0.00 -0.46 -0.08 0.00 -1.87 0.00 0.00 57.45 55.04 3m1b n PHE 56 Cb 0.00 0.09 -0.02 0.00 -1.61 0.00 0.00 39.48 37.94 3m1b n PHE 56 CO 0.00 0.00 0.00 -1.13 -1.87 0.00 0.00 176.76 173.76 3m1b n SER 57 N -2.25 0.94 0.00 5.98 3.41 -1.22 -4.89 113.62 115.59 3m1b n SER 57 Ca 0.00 -1.69 0.01 0.00 -0.26 0.00 0.00 58.87 56.93 3m1b n SER 57 Cb 0.11 0.34 0.05 0.00 -0.26 0.00 0.00 64.21 64.45 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 -0.29 0.09 0.00 4.33 4.76 -1.26 0.54 118.16 126.33 3m1b n LYS 58 Ca -0.02 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.42 3m1b n LYS 58 Cb 0.20 -1.29 0.00 0.00 -1.84 0.00 0.00 35.03 32.09 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 -0.79 0.95 -3.30 4.39 5.68 -1.26 -5.03 116.55 117.18 3m1b n ASP 59 Ca 0.01 -1.04 -0.17 0.00 -0.50 0.00 0.00 54.79 53.08 3m1b n ASP 59 Cb 0.01 0.00 0.08 0.00 -1.14 0.00 0.00 41.12 40.07 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 -0.02 -2.21 -4.03 2.11 7.02 0.19 -5.04 117.44 115.45 3m1b n TRP 60 Ca 0.00 0.90 -0.34 0.00 -1.02 0.00 0.00 57.50 57.04 3m1b n TRP 60 Cb 0.04 -4.87 -0.15 0.00 -2.42 0.00 0.00 31.31 23.91 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 -4.03 3.68 0.77 -0.99 1.04 -1.26 -4.84 113.70 108.07 3m1b s SER 61 Ca 0.13 -0.60 -0.14 0.00 0.48 0.00 0.00 55.95 55.83 3m1b s SER 61 Cb -0.06 -1.59 0.06 0.00 0.10 0.00 0.00 66.02 64.53 3m1b s SER 61 CO 0.68 -0.02 1.23 -0.36 0.98 0.00 0.00 173.24 175.75 3m1b s PHE 62 N 1.36 1.85 0.03 5.02 0.08 -0.79 -3.38 117.98 122.14 3m1b s PHE 62 Ca 0.05 1.63 -0.10 0.00 0.12 0.00 0.00 56.93 58.62 3m1b s PHE 62 Cb -0.14 -3.54 0.01 0.00 -0.57 0.00 0.00 43.02 38.78 3m1b s PHE 62 CO -0.09 -2.88 0.22 1.52 -0.10 0.00 0.00 175.22 173.89 3m1b s TYR 63 N -1.98 0.00 -0.08 0.36 -0.85 -0.87 -2.56 117.35 111.37 3m1b s TYR 63 Ca 0.75 -0.16 -0.06 0.00 -0.52 0.00 0.00 57.07 57.08 3m1b s TYR 63 Cb -0.31 0.00 0.03 0.00 0.38 0.00 0.00 41.96 42.06 3m1b s TYR 63 CO 0.48 -0.42 0.20 -1.17 -1.52 0.00 0.00 175.55 173.12 3m1b s LEU 64 N -1.91 1.06 -0.42 -3.49 0.20 0.33 -3.11 118.68 111.34 3m1b s LEU 64 Ca -0.07 0.41 -0.06 0.00 0.69 0.00 0.00 54.13 55.10 3m1b s LEU 64 Cb -0.02 0.66 0.10 0.00 -0.43 0.00 0.00 46.19 46.50 3m1b s LEU 64 CO -0.02 -0.09 0.24 -0.22 -0.29 0.00 0.00 176.35 175.97 3m1b s LEU 65 N 0.38 5.21 -0.16 -0.68 2.96 -1.26 -0.70 118.68 124.43 3m1b s LEU 65 Ca -0.02 -1.76 -0.19 0.00 -0.22 0.00 0.00 54.13 51.93 3m1b s LEU 65 Cb -0.04 -1.92 -0.03 0.00 0.50 0.00 0.00 46.19 44.70 3m1b s LEU 65 CO -0.02 -0.55 0.55 -0.31 -1.32 0.00 0.00 176.35 174.70 3m1b s TYR 66 N 1.30 3.45 0.03 5.38 1.51 0.21 -0.64 117.35 128.58 3m1b s TYR 66 Ca 0.05 0.90 -0.11 0.00 -1.01 0.00 0.00 57.07 56.90 3m1b s TYR 66 Cb -0.23 -2.67 0.01 0.00 -0.11 0.00 0.00 41.96 38.95 3m1b s TYR 66 CO -0.01 -0.00 0.22 1.52 -1.11 0.00 0.00 175.55 176.17 3m1b s TYR 67 N 1.24 -0.00 0.02 2.71 1.13 -0.38 0.13 117.35 122.19 3m1b s TYR 67 Ca 0.27 -0.16 -0.28 0.00 -1.41 0.00 0.00 57.07 55.50 3m1b s TYR 67 Cb -0.16 0.01 0.07 0.00 -1.10 0.00 0.00 41.96 40.78 3m1b s TYR 67 CO 0.11 -0.42 0.63 -0.08 -2.51 0.00 0.00 175.55 173.28 3m1b s THR 68 N -2.31 0.00 0.26 -3.49 -1.32 0.40 -2.16 115.64 107.02 3m1b s THR 68 Ca -0.07 -0.04 -0.30 0.00 -1.21 0.00 0.00 61.69 60.08 3m1b s THR 68 Cb -0.02 -0.99 -0.09 0.00 -1.51 0.00 0.00 72.50 69.89 3m1b s THR 68 CO -0.02 -0.02 1.12 -0.70 -2.21 0.00 0.00 174.62 172.78 3m1b s GLU 69 N -2.00 4.61 0.15 7.08 2.12 -1.26 0.64 118.70 130.04 3m1b s GLU 69 Ca -0.07 1.82 -0.24 0.00 0.36 0.00 0.00 54.97 56.84 3m1b s GLU 69 Cb -0.00 -3.20 0.07 0.00 0.26 0.00 0.00 34.13 31.25 3m1b s GLU 69 CO 0.03 0.15 0.68 -0.59 -0.54 0.00 0.00 175.26 174.99 3m1b s PHE 70 N -0.94 -0.43 -0.40 5.30 -0.71 -0.05 -4.86 117.98 115.89 3m1b s PHE 70 Ca 0.46 0.19 0.02 0.00 -1.04 0.00 0.00 56.93 56.56 3m1b s PHE 70 Cb -0.32 0.58 0.12 0.00 -1.21 0.00 0.00 43.02 42.19 3m1b s PHE 70 CO 0.40 -0.86 0.16 0.99 -1.34 0.00 0.00 175.22 174.57 3m1b s THR 71 N -3.65 1.77 0.11 -4.49 2.01 -1.26 0.41 115.64 110.53 3m1b s THR 71 Ca 0.04 -2.38 -0.28 0.00 0.31 0.00 0.00 61.69 59.38 3m1b s THR 71 Cb -0.02 -2.27 -0.15 0.00 0.01 0.00 0.00 72.50 70.06 3m1b s THR 71 CO -0.08 -0.74 0.62 -2.65 -0.69 0.00 0.00 174.62 171.07 3m1b n PRO 72 N 3.96 0.00 -4.30 4.92 -0.02 -1.26 -4.69 135.00 133.62 3m1b n PRO 72 Ca 0.04 0.00 -0.18 0.00 -2.02 0.00 0.00 63.50 61.34 3m1b n PRO 72 Cb 0.38 -1.01 -0.15 0.00 -0.02 0.00 0.00 33.50 32.70 3m1b n PRO 72 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3m1b s THR 73 N -0.53 0.63 0.58 3.45 2.01 -1.26 -1.63 115.64 118.89 3m1b s THR 73 Ca 0.63 -0.30 0.28 0.00 0.31 0.00 0.00 61.69 62.60 3m1b s THR 73 Cb -0.90 -0.55 0.35 0.00 0.01 0.00 0.00 72.50 71.41 3m1b s THR 73 CO 0.48 0.19 2.14 -0.08 -0.69 0.00 0.00 174.62 176.66 3m1b h GLU 74 N 6.22 0.00 0.11 4.92 4.57 -1.98 -2.25 114.58 126.16 3m1b h GLU 74 Ca -0.32 0.00 -0.23 0.00 -1.18 0.00 0.00 59.36 57.63 3m1b h GLU 74 Cb 1.18 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.77 3m1b h GLU 74 CO 0.49 0.00 -1.14 0.87 -1.18 0.00 0.00 179.01 178.05 3m1b h LYS 75 N 0.00 0.23 -7.00 1.92 6.56 -2.03 -3.47 116.57 112.77 3m1b h LYS 75 Ca 0.07 -0.39 -0.54 0.00 -1.06 0.00 0.00 60.65 58.73 3m1b h LYS 75 Cb 0.36 0.14 0.11 0.00 -0.57 0.00 0.00 32.23 32.27 3m1b h LYS 75 CO -0.00 1.19 0.65 -0.51 -2.06 0.00 0.00 179.45 178.72 3m1b s ASP 76 N -6.95 5.82 -0.28 0.86 1.11 -0.85 -4.99 116.67 111.38 3m1b s ASP 76 Ca -0.19 2.80 0.03 0.00 0.18 0.00 0.00 52.55 55.38 3m1b s ASP 76 Cb 0.03 -2.64 0.07 0.00 1.07 0.00 0.00 42.92 41.45 3m1b s ASP 76 CO 0.77 -1.20 -0.07 -1.83 1.18 0.00 0.00 175.17 174.01 3m1b s GLU 77 N -2.54 2.04 -0.10 8.23 1.03 -1.26 -4.82 118.70 121.28 3m1b s GLU 77 Ca 0.63 -1.47 -0.21 0.00 0.03 0.00 0.00 54.97 53.96 3m1b s GLU 77 Cb -0.41 -2.96 -0.04 0.00 -0.80 0.00 0.00 34.13 29.92 3m1b s GLU 77 CO 0.52 -0.66 0.58 0.71 -1.33 0.00 0.00 175.26 175.08 3m1b s TYR 78 N 1.06 3.54 0.03 4.83 2.02 -1.26 -1.24 117.35 126.33 3m1b s TYR 78 Ca -0.04 1.05 0.01 0.00 -0.37 0.00 0.00 57.07 57.72 3m1b s TYR 78 Cb -0.20 -2.67 -0.02 0.00 -0.40 0.00 0.00 41.96 38.67 3m1b s TYR 78 CO -0.06 0.12 -0.06 0.00 -1.57 0.00 0.00 175.55 173.99 3m1b s ALA 79 N 0.74 0.38 -0.04 3.71 0.00 -1.08 0.54 121.76 126.01 3m1b s ALA 79 Ca 0.31 -0.60 0.06 0.00 0.00 0.00 0.00 51.96 51.73 3m1b s ALA 79 Cb -0.16 0.06 -0.02 0.00 0.00 0.00 0.00 23.12 23.00 3m1b s ALA 79 CO 0.14 -0.05 -0.21 0.00 0.00 0.00 0.00 175.76 175.64 3m1b s ARG 81 N -0.54 0.95 0.01 0.00 3.00 0.13 0.65 118.95 123.15 3m1b s ARG 81 Ca 0.08 -0.43 0.01 0.00 -1.00 0.00 0.00 55.73 54.39 3m1b s ARG 81 Cb -0.11 -0.92 -0.01 0.00 0.00 0.00 0.00 34.95 33.91 3m1b s ARG 81 CO 0.01 0.25 -0.05 0.08 0.00 0.00 0.00 175.30 175.59 3m1b s VAL 82 N -0.29 0.36 -0.13 7.11 1.01 0.84 -1.18 120.40 128.13 3m1b s VAL 82 Ca 0.04 -0.48 -0.03 0.00 0.00 0.00 0.00 61.98 61.51 3m1b s VAL 82 Cb -0.05 -0.36 0.05 0.00 0.00 0.00 0.00 36.38 36.02 3m1b s VAL 82 CO -0.00 -0.09 0.06 0.21 0.00 0.00 0.00 175.10 175.28 3m1b s ASN 83 N -0.61 2.07 0.31 3.32 2.47 -0.23 -0.48 114.94 121.78 3m1b s ASN 83 Ca -0.03 -0.42 0.10 0.00 0.42 0.00 0.00 52.86 52.93 3m1b s ASN 83 Cb -0.05 -0.31 -0.05 0.00 -1.45 0.00 0.00 41.25 39.39 3m1b s ASN 83 CO -0.00 -0.30 -0.04 -2.28 -3.72 0.00 0.00 177.10 170.76 3m1b s HIS 84 N 2.07 2.52 0.54 0.43 5.65 -1.26 -2.12 115.29 123.11 3m1b s HIS 84 Ca 0.03 -0.36 0.32 0.00 0.25 0.00 0.00 55.06 55.29 3m1b s HIS 84 Cb -0.15 -1.30 1.82 0.00 -1.18 0.00 0.00 32.58 31.77 3m1b s HIS 84 CO -0.07 0.57 2.22 -0.39 -0.65 0.00 0.00 174.74 176.42 3m1b h VAL 85 N 1.94 0.43 -0.47 0.89 -1.51 -1.94 -1.87 116.25 113.72 3m1b h VAL 85 Ca -0.42 -0.17 -0.18 0.00 -1.23 0.00 0.00 66.70 64.70 3m1b h VAL 85 Cb 1.25 1.12 -0.10 0.00 -2.13 0.00 0.00 31.29 31.42 3m1b h VAL 85 CO 0.64 0.03 0.22 0.35 -1.23 0.00 0.00 177.57 177.58 3m1b n THR 86 N -3.63 1.97 -4.34 7.19 -2.24 -1.26 -4.89 114.28 107.08 3m1b n THR 86 Ca -0.03 -0.96 -0.24 0.00 -2.27 0.00 0.00 64.05 60.55 3m1b n THR 86 Cb 0.13 -0.57 -0.12 0.00 -2.10 0.00 0.00 70.33 67.67 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 -1.73 2.38 0.12 3.22 1.43 -0.70 -4.99 118.68 118.40 3m1b s LEU 87 Ca 0.31 -0.79 0.20 0.00 -1.03 0.00 0.00 54.13 52.82 3m1b s LEU 87 Cb 0.25 -0.96 -0.09 0.00 0.03 0.00 0.00 46.19 45.42 3m1b s LEU 87 CO 0.07 0.05 0.88 -1.20 0.23 0.00 0.00 176.35 176.39 3m1b n SER 88 N 0.62 0.75 -4.24 2.29 7.64 -1.26 -4.93 113.62 114.49 3m1b n SER 88 Ca -0.16 0.31 -0.14 0.00 1.01 0.00 0.00 58.87 59.90 3m1b n SER 88 Cb 0.55 0.50 -0.10 0.00 -1.01 0.00 0.00 64.21 64.15 3m1b n SER 88 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3m1b s GLN 89 N -3.19 1.09 -0.42 1.43 -2.07 -1.26 -5.09 119.66 110.15 3m1b s GLN 89 Ca -0.02 -1.51 -0.29 0.00 -1.82 0.00 0.00 55.36 51.72 3m1b s GLN 89 Cb 0.10 -0.35 0.01 0.00 -1.09 0.00 0.00 33.01 31.68 3m1b s GLN 89 CO 0.81 -0.08 1.40 -1.25 -1.32 0.00 0.00 175.29 174.85 3m1b s PRO 90 N -3.87 3.57 0.31 9.60 0.04 -1.26 -4.75 135.00 138.64 3m1b s PRO 90 Ca 0.22 0.90 -0.28 0.00 0.04 0.00 0.00 61.00 61.88 3m1b s PRO 90 Cb 0.05 -4.02 -0.09 0.00 0.04 0.00 0.00 34.50 30.48 3m1b s PRO 90 CO 0.03 -1.57 1.06 0.21 0.04 0.00 0.00 177.00 176.77 3m1b s LYS 91 N 4.94 4.52 -0.05 4.56 2.47 0.37 -4.81 119.74 131.73 3m1b s LYS 91 Ca 0.60 1.66 0.04 0.00 -1.56 0.00 0.00 55.97 56.72 3m1b s LYS 91 Cb -0.13 -2.99 -0.00 0.00 -1.46 0.00 0.00 37.83 33.25 3m1b s LYS 91 CO 0.33 0.14 -0.17 0.42 0.16 0.00 0.00 175.35 176.22 3m1b s ILE 92 N -1.33 1.48 -0.08 5.43 1.09 -1.26 -0.11 121.20 126.42 3m1b s ILE 92 Ca 0.48 -0.73 0.01 0.00 -1.10 0.00 0.00 60.65 59.31 3m1b s ILE 92 Cb -0.28 -1.28 0.02 0.00 -1.06 0.00 0.00 42.46 39.86 3m1b s ILE 92 CO 0.35 0.43 -0.07 -0.69 -0.10 0.00 0.00 174.94 174.86 3m1b s VAL 93 N 0.17 0.85 0.15 2.92 1.01 0.21 -4.99 120.40 120.71 3m1b s VAL 93 Ca -0.07 -0.25 -0.24 0.00 0.00 0.00 0.00 61.98 61.42 3m1b s VAL 93 Cb -0.13 -0.85 -0.08 0.00 0.00 0.00 0.00 36.38 35.32 3m1b s VAL 93 CO 0.03 0.31 0.74 -0.54 0.00 0.00 0.00 175.10 175.65 3m1b s LYS 94 N 1.23 4.51 0.15 2.72 3.01 -1.26 0.13 119.74 130.23 3m1b s LYS 94 Ca -0.05 1.09 -0.30 0.00 -1.01 0.00 0.00 55.97 55.70 3m1b s LYS 94 Cb -0.14 -3.26 -0.08 0.00 -1.01 0.00 0.00 37.83 33.34 3m1b s LYS 94 CO -0.02 0.57 1.29 -0.46 0.51 0.00 0.00 175.35 177.24 3m1b s TRP 95 N -1.10 3.32 -0.21 3.18 -0.00 0.19 -4.90 118.94 119.42 3m1b s TRP 95 Ca 0.35 1.21 -0.03 0.00 -0.00 0.00 0.00 56.10 57.63 3m1b s TRP 95 Cb -0.22 -3.55 -0.00 0.00 -0.00 0.00 0.00 33.47 29.69 3m1b s TRP 95 CO 0.25 -1.76 -0.08 0.34 -0.00 0.00 0.00 176.95 175.71 3m1b s ASP 96 N 0.62 4.04 0.54 5.86 -1.08 -1.26 -4.70 116.67 120.69 3m1b s ASP 96 Ca 0.58 -0.46 -0.21 0.00 -0.52 0.00 0.00 52.55 51.94 3m1b s ASP 96 Cb -0.34 -1.68 -0.05 0.00 -1.46 0.00 0.00 42.92 39.38 3m1b s ASP 96 CO 0.34 -0.02 1.28 0.00 0.52 0.00 0.00 175.17 177.29 3m1b s ARG 97 N 1.44 3.24 -0.61 4.34 1.70 -1.26 -3.35 118.95 124.45 3m1b s ARG 97 Ca 0.06 2.04 -0.03 0.00 -0.47 0.00 0.00 55.73 57.32 3m1b s ARG 97 Cb -0.14 -2.22 -0.04 0.00 -0.57 0.00 0.00 34.95 31.99 3m1b s ARG 97 CO -0.05 -1.05 0.54 -0.25 -1.08 0.00 0.00 175.30 173.40 3m1b n ASP 98 N -1.03 -4.84 0.00 -2.89 8.00 -1.26 -5.11 116.55 109.42 3m1b n ASP 98 Ca 0.10 -0.39 0.00 0.00 0.71 0.00 0.00 54.79 55.22 3m1b n ASP 98 Cb 0.47 -3.34 0.00 0.00 -0.02 0.00 0.00 41.12 38.23 3m1b n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61