#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 4.15 0.16 6.28 -0.21 -1.26 -4.60 119.66 124.17 3m1b s GLN 2 Ca 0.00 1.56 -0.05 0.00 0.02 0.00 0.00 55.36 56.90 3m1b s GLN 2 Cb 0.00 -2.57 -0.03 0.00 1.00 0.00 0.00 33.01 31.42 3m1b s GLN 2 CO 0.00 -0.17 0.18 1.03 -2.12 0.00 0.00 175.29 174.21 3m1b s ARG 3 N -2.46 1.09 0.03 2.91 0.52 0.65 -4.87 118.95 116.83 3m1b s ARG 3 Ca 0.58 -1.36 0.02 0.00 -0.52 0.00 0.00 55.73 54.44 3m1b s ARG 3 Cb -0.23 0.31 -0.04 0.00 0.52 0.00 0.00 34.95 35.51 3m1b s ARG 3 CO 0.29 -0.36 0.05 -0.08 0.02 0.00 0.00 175.30 175.22 3m1b s THR 4 N -4.03 4.47 -0.27 0.02 -1.32 -1.26 -2.65 115.64 110.59 3m1b s THR 4 Ca 0.24 -0.62 -0.21 0.00 -1.21 0.00 0.00 61.69 59.89 3m1b s THR 4 Cb 0.05 -3.07 -0.01 0.00 -1.51 0.00 0.00 72.50 67.96 3m1b s THR 4 CO 0.03 0.27 0.66 -2.16 -2.21 0.00 0.00 174.62 171.21 3m1b s PRO 5 N -1.94 4.04 0.28 7.08 0.04 -1.26 -3.56 135.00 139.68 3m1b s PRO 5 Ca 0.24 0.51 -0.29 0.00 0.04 0.00 0.00 61.00 61.50 3m1b s PRO 5 Cb -0.12 -3.68 -0.10 0.00 0.04 0.00 0.00 34.50 30.64 3m1b s PRO 5 CO 0.16 -0.50 1.12 0.21 0.04 0.00 0.00 177.00 178.03 3m1b s LYS 6 N 2.61 4.61 0.01 4.56 2.20 -0.86 -4.79 119.74 128.08 3m1b s LYS 6 Ca 0.27 1.85 0.09 0.00 -0.36 0.00 0.00 55.97 57.82 3m1b s LYS 6 Cb -0.15 -3.18 -0.02 0.00 -1.51 0.00 0.00 37.83 32.96 3m1b s LYS 6 CO 0.10 0.16 -0.26 0.42 -0.36 0.00 0.00 175.35 175.41 3m1b s ILE 7 N -1.11 2.09 -0.06 5.43 1.01 -1.26 -0.05 121.20 127.25 3m1b s ILE 7 Ca 0.45 -1.25 -0.08 0.00 0.00 0.00 0.00 60.65 59.77 3m1b s ILE 7 Cb -0.33 -1.76 0.02 0.00 0.01 0.00 0.00 42.46 40.40 3m1b s ILE 7 CO 0.42 0.47 0.21 -1.10 0.00 0.00 0.00 174.94 174.94 3m1b s GLN 8 N -0.93 0.35 -0.03 2.79 -0.21 -1.23 -4.97 119.66 115.43 3m1b s GLN 8 Ca 0.11 0.10 0.02 0.00 0.02 0.00 0.00 55.36 55.61 3m1b s GLN 8 Cb -0.10 0.16 0.01 0.00 1.00 0.00 0.00 33.01 34.08 3m1b s GLN 8 CO 0.01 -0.07 -0.06 0.08 -2.12 0.00 0.00 175.29 173.13 3m1b s VAL 9 N -0.36 0.57 -0.17 1.09 1.01 -1.26 -1.26 120.40 120.02 3m1b s VAL 9 Ca -0.05 -0.22 -0.28 0.00 0.00 0.00 0.00 61.98 61.43 3m1b s VAL 9 Cb -0.03 -0.54 0.09 0.00 0.00 0.00 0.00 36.38 35.90 3m1b s VAL 9 CO 0.01 0.20 0.81 -0.72 0.00 0.00 0.00 175.10 175.40 3m1b s TYR 10 N 0.42 -0.60 0.14 5.22 1.13 -0.71 -4.66 117.35 118.29 3m1b s TYR 10 Ca -0.06 1.23 -0.26 0.00 -1.41 0.00 0.00 57.07 56.58 3m1b s TYR 10 Cb -0.09 0.38 -0.07 0.00 -1.10 0.00 0.00 41.96 41.07 3m1b s TYR 10 CO 0.00 -0.44 0.81 -1.54 -2.51 0.00 0.00 175.55 171.87 3m1b s SER 11 N -0.55 7.38 0.03 -0.18 1.04 -1.26 0.59 113.70 120.75 3m1b s SER 11 Ca -0.04 1.64 -0.19 0.00 0.48 0.00 0.00 55.95 57.84 3m1b s SER 11 Cb -0.02 -2.51 -0.10 0.00 0.10 0.00 0.00 66.02 63.48 3m1b s SER 11 CO 0.03 0.14 1.24 -0.09 0.98 0.00 0.00 173.24 175.54 3m1b h ARG 12 N 4.73 -0.66 -7.05 4.02 2.43 -1.85 -3.41 114.38 112.59 3m1b h ARG 12 Ca -0.46 0.04 -0.49 0.00 -0.81 0.00 0.00 59.98 58.26 3m1b h ARG 12 Cb 1.21 0.15 0.03 0.00 -0.42 0.00 0.00 29.97 30.93 3m1b h ARG 12 CO 0.68 -0.44 0.23 -1.01 -1.51 0.00 0.00 179.97 177.92 3m1b s HIS 13 N -4.41 3.54 1.12 2.20 3.76 -1.26 -5.04 115.29 115.20 3m1b s HIS 13 Ca -0.10 1.09 -0.14 0.00 -0.15 0.00 0.00 55.06 55.77 3m1b s HIS 13 Cb 0.01 -2.52 0.22 0.00 1.11 0.00 0.00 32.58 31.40 3m1b s HIS 13 CO 0.30 -0.34 0.74 -2.30 -0.85 0.00 0.00 174.74 172.29 3m1b n PRO 14 N -1.99 -1.93 -2.32 8.40 -0.02 -1.26 -4.78 135.00 131.09 3m1b n PRO 14 Ca 0.03 -0.53 -0.43 0.00 -2.02 0.00 0.00 63.50 60.55 3m1b n PRO 14 Cb 0.54 -2.05 -0.02 0.00 -0.02 0.00 0.00 33.50 31.95 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 -2.39 3.28 -0.10 3.55 0.00 -1.26 -5.00 121.76 119.84 3m1b s ALA 15 Ca 0.65 0.16 0.01 0.00 0.00 0.00 0.00 51.96 52.77 3m1b s ALA 15 Cb -0.22 -3.83 0.02 0.00 0.00 0.00 0.00 23.12 19.10 3m1b s ALA 15 CO 0.65 -1.94 -0.10 -1.21 0.00 0.00 0.00 175.76 173.15 3m1b s GLU 16 N 4.46 1.73 -0.12 0.00 2.02 -1.26 -5.05 118.70 120.49 3m1b s GLU 16 Ca 0.61 -0.37 -0.29 0.00 0.02 0.00 0.00 54.97 54.95 3m1b s GLU 16 Cb -0.18 -1.62 -0.06 0.00 0.10 0.00 0.00 34.13 32.37 3m1b s GLU 16 CO 0.26 -0.15 2.01 -0.80 0.02 0.00 0.00 175.26 176.60 3m1b s ASN 17 N 1.29 6.01 0.00 -0.19 0.01 -1.26 -2.88 114.94 117.91 3m1b s ASN 17 Ca -0.02 2.15 0.00 0.00 -0.71 0.00 0.00 52.86 54.28 3m1b s ASN 17 Cb -0.14 -2.52 0.00 0.00 0.41 0.00 0.00 41.25 39.00 3m1b s ASN 17 CO -0.04 -1.48 0.00 0.61 -1.51 0.00 0.00 177.10 174.68 3m1b n GLY 18 N 5.09 1.75 3.68 0.66 0.00 0.36 -4.98 105.19 111.75 3m1b n GLY 18 Ca 0.24 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.88 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 -0.05 4.22 0.45 1.61 2.20 -1.14 -4.80 119.74 122.23 3m1b s LYS 19 Ca 0.00 0.28 -0.24 0.00 -0.36 0.00 0.00 55.97 55.65 3m1b s LYS 19 Cb 0.00 -3.51 -0.09 0.00 -1.51 0.00 0.00 37.83 32.72 3m1b s LYS 19 CO 0.00 0.01 1.18 0.45 -0.36 0.00 0.00 175.35 176.62 3m1b n SER 20 N 4.29 2.04 0.00 1.43 2.88 -1.26 -4.38 113.62 118.62 3m1b n SER 20 Ca -0.08 1.05 0.00 0.00 -1.33 0.00 0.00 58.87 58.51 3m1b n SER 20 Cb 0.51 -1.46 0.00 0.00 -0.75 0.00 0.00 64.21 62.51 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 0.07 2.03 -3.96 -3.46 2.85 0.14 -4.96 115.26 107.97 3m1b n ASN 21 Ca 0.08 0.00 -0.08 0.00 -0.11 0.00 0.00 54.58 54.47 3m1b n ASN 21 Cb 0.41 0.00 -0.09 0.00 1.24 0.00 0.00 39.78 41.34 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 0.21 0.29 0.00 1.20 0.08 -1.26 -2.73 117.98 115.77 3m1b s PHE 22 Ca 0.00 -0.71 0.00 0.00 0.12 0.00 0.00 56.93 56.34 3m1b s PHE 22 Cb 0.00 -0.20 -0.00 0.00 -0.57 0.00 0.00 43.02 42.25 3m1b s PHE 22 CO 0.00 -0.42 -0.02 -1.17 -0.10 0.00 0.00 175.22 173.51 3m1b s LEU 23 N -2.60 2.02 -0.01 -0.37 2.96 -0.60 -2.64 118.68 117.45 3m1b s LEU 23 Ca 0.02 -0.06 0.04 0.00 -0.22 0.00 0.00 54.13 53.91 3m1b s LEU 23 Cb 0.04 -0.07 -0.01 0.00 0.50 0.00 0.00 46.19 46.65 3m1b s LEU 23 CO -0.08 -0.00 -0.13 0.20 -1.32 0.00 0.00 176.35 175.01 3m1b s ASN 24 N -0.13 1.57 -0.13 3.68 0.01 0.20 -2.46 114.94 117.67 3m1b s ASN 24 Ca -0.00 -0.25 0.02 0.00 -0.71 0.00 0.00 52.86 51.91 3m1b s ASN 24 Cb -0.01 -0.17 0.00 0.00 0.41 0.00 0.00 41.25 41.48 3m1b s ASN 24 CO -0.00 0.16 -0.20 0.00 -1.51 0.00 0.00 177.10 175.55 3m1b n TYR 26 N 3.84 1.75 -2.71 0.00 9.36 -0.39 -0.71 117.16 128.29 3m1b n TYR 26 Ca -0.19 -3.89 -0.42 0.00 3.32 0.00 0.00 57.90 56.71 3m1b n TYR 26 Cb 0.52 -0.38 -0.03 0.00 -0.63 0.00 0.00 39.34 38.82 3m1b n TYR 26 CO 0.00 0.00 0.00 0.08 0.22 0.00 0.00 176.86 177.16 3m1b s VAL 27 N -1.50 4.80 -0.24 2.97 1.01 -1.07 -3.58 120.40 122.80 3m1b s VAL 27 Ca 0.34 2.00 -0.15 0.00 0.00 0.00 0.00 61.98 64.18 3m1b s VAL 27 Cb 0.09 -4.30 0.07 0.00 0.00 0.00 0.00 36.38 32.25 3m1b s VAL 27 CO -0.10 0.02 0.60 -0.94 0.00 0.00 0.00 175.10 174.68 3m1b s SER 28 N 1.09 -0.79 0.00 3.32 1.04 0.93 -1.72 113.70 117.57 3m1b s SER 28 Ca 0.48 1.31 0.00 0.00 0.48 0.00 0.00 55.95 58.22 3m1b s SER 28 Cb -0.18 1.21 0.00 0.00 0.10 0.00 0.00 66.02 67.14 3m1b s SER 28 CO 0.18 -0.22 0.00 0.61 0.98 0.00 0.00 173.24 174.79 3m1b n GLY 29 N 4.09 1.18 3.89 7.32 0.00 0.38 -2.03 105.19 120.02 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 -2.00 3.48 -0.14 1.61 -0.71 -1.23 -4.14 117.98 114.86 3m1b s PHE 30 Ca 0.00 0.85 -0.10 0.00 -1.04 0.00 0.00 56.93 56.65 3m1b s PHE 30 Cb 0.00 -2.29 0.04 0.00 -1.21 0.00 0.00 43.02 39.57 3m1b s PHE 30 CO 0.00 -0.02 0.34 -1.58 -1.34 0.00 0.00 175.22 172.62 3m1b s HIS 31 N -2.31 -0.44 0.00 3.49 2.46 -1.09 -2.75 115.29 114.65 3m1b s HIS 31 Ca 0.48 1.00 0.00 0.00 0.47 0.00 0.00 55.06 57.01 3m1b s HIS 31 Cb -0.10 0.15 0.00 0.00 -0.13 0.00 0.00 32.58 32.50 3m1b s HIS 31 CO 0.33 -0.24 0.00 -0.35 -2.47 0.00 0.00 174.74 172.00 3m1b n PRO 32 N 3.60 1.20 -0.00 2.88 -0.04 -1.26 -0.25 135.00 141.13 3m1b n PRO 32 Ca -0.19 0.00 0.02 0.00 -0.04 0.00 0.00 63.50 63.29 3m1b n PRO 32 Cb 0.56 0.00 -0.03 0.00 -0.04 0.00 0.00 33.50 33.99 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 0.00 0.68 -4.72 3.54 3.41 -1.26 -4.83 113.62 110.44 3m1b n SER 33 Ca 0.00 -0.53 -0.42 0.00 -0.26 0.00 0.00 58.87 57.67 3m1b n SER 33 Cb 0.00 1.03 -0.03 0.00 -0.26 0.00 0.00 64.21 64.94 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 -1.55 7.08 0.02 4.04 -0.00 -1.26 -5.02 116.67 119.97 3m1b s ASP 34 Ca 0.01 2.09 -0.28 0.00 -0.00 0.00 0.00 52.55 54.38 3m1b s ASP 34 Cb 0.03 -2.59 0.08 0.00 -0.00 0.00 0.00 42.92 40.45 3m1b s ASP 34 CO 0.18 -0.44 0.73 -0.63 -0.00 0.00 0.00 175.17 175.02 3m1b s ILE 35 N 0.71 0.00 -0.25 0.77 1.01 -1.26 -4.54 121.20 117.64 3m1b s ILE 35 Ca 0.57 0.00 0.02 0.00 0.00 0.00 0.00 60.65 61.24 3m1b s ILE 35 Cb -0.31 -1.00 0.06 0.00 0.01 0.00 0.00 42.46 41.22 3m1b s ILE 35 CO 0.31 0.00 -0.09 -0.70 0.00 0.00 0.00 174.94 174.46 3m1b s GLU 36 N -2.44 2.02 -0.08 2.79 -6.30 -1.15 -4.96 118.70 108.58 3m1b s GLU 36 Ca -0.03 -1.23 -0.11 0.00 -2.50 0.00 0.00 54.97 51.11 3m1b s GLU 36 Cb -0.01 -2.79 -0.05 0.00 0.00 0.00 0.00 34.13 31.29 3m1b s GLU 36 CO -0.03 -0.58 0.25 0.08 0.02 0.00 0.00 175.26 175.00 3m1b s VAL 37 N 1.20 5.31 -0.06 3.70 1.01 -1.26 -2.50 120.40 127.80 3m1b s VAL 37 Ca -0.08 0.47 -0.02 0.00 0.00 0.00 0.00 61.98 62.35 3m1b s VAL 37 Cb -0.20 -3.54 0.04 0.00 0.00 0.00 0.00 36.38 32.69 3m1b s VAL 37 CO -0.05 0.58 0.13 -1.81 0.00 0.00 0.00 175.10 173.94 3m1b s ASP 38 N -0.87 0.13 0.06 3.32 1.01 0.43 -4.96 116.67 115.81 3m1b s ASP 38 Ca 0.18 0.26 -0.10 0.00 0.71 0.00 0.00 52.55 53.60 3m1b s ASP 38 Cb -0.14 0.15 -0.06 0.00 1.01 0.00 0.00 42.92 43.89 3m1b s ASP 38 CO 0.07 -0.17 0.39 -0.76 0.21 0.00 0.00 175.17 174.92 3m1b s LEU 39 N 1.42 4.37 -0.14 1.23 1.43 -1.26 0.31 118.68 126.03 3m1b s LEU 39 Ca -0.06 0.80 0.01 0.00 -1.03 0.00 0.00 54.13 53.86 3m1b s LEU 39 Cb -0.12 -2.91 0.02 0.00 0.03 0.00 0.00 46.19 43.21 3m1b s LEU 39 CO -0.05 0.20 -0.18 -0.76 0.23 0.00 0.00 176.35 175.79 3m1b s LEU 40 N -1.78 1.89 -1.13 1.79 1.43 0.22 -2.74 118.68 118.36 3m1b s LEU 40 Ca 0.31 -0.53 -0.09 0.00 -1.03 0.00 0.00 54.13 52.79 3m1b s LEU 40 Cb -0.14 -1.28 0.27 0.00 0.03 0.00 0.00 46.19 45.06 3m1b s LEU 40 CO 0.17 0.01 1.26 1.17 0.23 0.00 0.00 176.35 179.20 3m1b n LYS 41 N 4.37 3.69 -2.98 1.70 4.81 -0.02 -2.32 118.16 127.40 3m1b n LYS 41 Ca -0.19 -4.35 -0.08 0.00 -0.87 0.00 0.00 58.31 52.81 3m1b n LYS 41 Cb 0.51 -2.63 0.01 0.00 0.02 0.00 0.00 35.03 32.94 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 2.91 -7.67 0.00 3.14 4.13 -1.10 -3.93 115.26 112.74 3m1b n ASN 42 Ca 0.27 0.28 0.00 0.00 1.68 0.00 0.00 54.58 56.81 3m1b n ASN 42 Cb 0.38 -5.02 0.00 0.00 -1.54 0.00 0.00 39.78 33.60 3m1b n ASN 42 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 3m1b n GLY 43 N -0.73 0.69 3.72 7.41 0.00 -1.26 -4.89 105.19 110.13 3m1b n GLY 43 Ca 0.06 -0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 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 0.00 4.16 0.89 1.61 2.02 -1.25 -4.82 118.70 121.30 3m1b s GLU 44 Ca 0.00 2.50 -0.11 0.00 0.02 0.00 0.00 54.97 57.38 3m1b s GLU 44 Cb 0.00 -3.10 0.12 0.00 0.10 0.00 0.00 34.13 31.25 3m1b s GLU 44 CO 0.00 -0.68 1.10 1.03 0.02 0.00 0.00 175.26 176.73 3m1b s ARG 45 N 1.03 1.31 -0.17 1.61 0.52 -1.26 -0.85 118.95 121.15 3m1b s ARG 45 Ca 0.72 1.10 -0.01 0.00 -0.52 0.00 0.00 55.73 57.02 3m1b s ARG 45 Cb -0.47 -1.79 -0.00 0.00 0.52 0.00 0.00 34.95 33.20 3m1b s ARG 45 CO 0.33 -2.28 -0.13 0.42 0.02 0.00 0.00 175.30 173.65 3m1b s ILE 46 N -2.82 2.76 -0.09 1.52 1.01 -1.11 -4.71 121.20 117.77 3m1b s ILE 46 Ca 0.64 -0.72 -0.24 0.00 0.00 0.00 0.00 60.65 60.32 3m1b s ILE 46 Cb -0.19 -2.19 -0.29 0.00 0.01 0.00 0.00 42.46 39.80 3m1b s ILE 46 CO 0.58 0.50 0.83 -0.33 0.00 0.00 0.00 174.94 176.51 3m1b h GLU 47 N 7.54 0.19 -3.08 2.79 4.39 -1.96 -3.38 114.58 121.07 3m1b h GLU 47 Ca -0.36 -0.32 -0.46 0.00 0.34 0.00 0.00 59.36 58.56 3m1b h GLU 47 Cb 1.18 0.12 0.01 0.00 -0.10 0.00 0.00 28.75 29.96 3m1b h GLU 47 CO 0.59 1.15 2.68 1.63 -1.16 0.00 0.00 179.01 183.90 3m1b n LYS 48 N -4.30 2.65 -4.10 2.33 4.76 -1.26 -4.86 118.16 113.39 3m1b n LYS 48 Ca -0.13 -1.65 -0.33 0.00 -2.87 0.00 0.00 58.31 53.33 3m1b n LYS 48 Cb 0.70 -2.50 -0.16 0.00 -1.84 0.00 0.00 35.03 31.23 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 2.62 2.16 0.53 -0.18 1.01 -1.26 -4.72 120.40 120.56 3m1b s VAL 49 Ca 0.53 -1.06 0.07 0.00 0.00 0.00 0.00 61.98 61.53 3m1b s VAL 49 Cb 0.15 -1.99 0.06 0.00 0.00 0.00 0.00 36.38 34.61 3m1b s VAL 49 CO -0.04 0.42 0.74 -1.61 0.00 0.00 0.00 175.10 174.60 3m1b s GLU 50 N 1.26 2.44 -0.16 2.72 2.02 -0.54 -4.90 118.70 121.54 3m1b s GLU 50 Ca 0.02 -1.38 -0.10 0.00 0.02 0.00 0.00 54.97 53.53 3m1b s GLU 50 Cb -0.14 -2.64 0.05 0.00 0.10 0.00 0.00 34.13 31.50 3m1b s GLU 50 CO -0.11 -0.71 0.39 -3.38 0.02 0.00 0.00 175.26 171.48 3m1b s HIS 51 N -2.62 -0.53 0.92 1.61 -3.43 -1.26 -0.25 115.29 109.73 3m1b s HIS 51 Ca 0.60 1.18 -0.16 0.00 -0.80 0.00 0.00 55.06 55.88 3m1b s HIS 51 Cb -0.08 0.21 0.21 0.00 -1.43 0.00 0.00 32.58 31.50 3m1b s HIS 51 CO 0.37 -0.29 1.18 -1.13 -2.00 0.00 0.00 174.74 172.87 3m1b n SER 52 N 3.84 -0.17 -4.74 7.38 3.41 -0.95 -5.00 113.62 117.39 3m1b n SER 52 Ca -0.20 -1.39 -0.41 0.00 -0.26 0.00 0.00 58.87 56.60 3m1b n SER 52 Cb 0.56 -0.92 -0.04 0.00 -0.26 0.00 0.00 64.21 63.54 3m1b n SER 52 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3m1b s ASP 53 N -5.27 7.32 0.24 4.04 1.01 -1.26 -4.62 116.67 118.14 3m1b s ASP 53 Ca 0.68 2.05 -0.31 0.00 0.71 0.00 0.00 52.55 55.68 3m1b s ASP 53 Cb -0.02 -2.60 -0.13 0.00 1.01 0.00 0.00 42.92 41.17 3m1b s ASP 53 CO 0.48 -0.17 1.40 -0.11 0.21 0.00 0.00 175.17 176.98 3m1b n LEU 54 N 2.32 3.10 -3.59 1.23 0.00 -1.26 -4.84 117.00 113.97 3m1b n LEU 54 Ca 0.02 1.14 -0.14 0.00 0.00 0.00 0.00 56.01 57.03 3m1b n LEU 54 Cb 0.47 -1.43 -0.06 0.00 0.00 0.00 0.00 43.42 42.39 3m1b n LEU 54 CO 0.53 -0.49 0.53 -0.55 0.00 0.00 0.00 177.39 177.41 3m1b s SER 55 N 0.28 -0.61 0.42 1.96 0.15 -1.13 -5.02 113.70 109.74 3m1b s SER 55 Ca 0.68 0.95 0.07 0.00 0.70 0.00 0.00 55.95 58.35 3m1b s SER 55 Cb -0.65 0.88 -0.04 0.00 -1.71 0.00 0.00 66.02 64.50 3m1b s SER 55 CO 0.50 -0.37 0.24 0.72 1.20 0.00 0.00 173.24 175.53 3m1b s PHE 56 N -0.40 2.61 0.03 3.44 -0.12 -1.26 0.21 117.98 122.48 3m1b s PHE 56 Ca -0.03 -0.57 0.00 0.00 -0.05 0.00 0.00 56.93 56.28 3m1b s PHE 56 Cb -0.03 -2.02 0.00 0.00 -0.63 0.00 0.00 43.02 40.35 3m1b s PHE 56 CO 0.03 0.08 0.02 -1.13 -0.05 0.00 0.00 175.22 174.17 3m1b n SER 57 N -1.34 1.18 -0.03 1.98 3.41 -0.19 -4.84 113.62 113.78 3m1b n SER 57 Ca 0.00 -1.10 -0.11 0.00 -0.26 0.00 0.00 58.87 57.40 3m1b n SER 57 Cb 0.64 -0.00 -0.05 0.00 -0.26 0.00 0.00 64.21 64.53 3m1b n SER 57 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 3m1b h LYS 58 N 0.00 0.21 -0.00 4.33 1.79 -2.02 -1.52 116.57 119.36 3m1b h LYS 58 Ca -0.02 -0.04 0.00 0.00 -2.18 0.00 0.00 60.65 58.42 3m1b h LYS 58 Cb 0.07 -0.04 0.00 0.00 -1.58 0.00 0.00 32.23 30.68 3m1b h LYS 58 CO 0.03 0.29 0.00 -0.40 -1.08 0.00 0.00 179.45 178.29 3m1b n ASP 59 N -4.89 0.00 0.00 0.86 5.68 -1.26 -4.80 116.55 112.13 3m1b n ASP 59 Ca -0.05 -0.42 0.00 0.00 -0.50 0.00 0.00 54.79 53.82 3m1b n ASP 59 Cb 0.11 -0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.09 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 -0.50 0.00 -1.82 2.11 7.02 -0.57 -4.98 117.44 118.70 3m1b n TRP 60 Ca 0.00 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.10 3m1b n TRP 60 Cb 0.00 -0.04 0.03 0.00 -2.42 0.00 0.00 31.31 28.88 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 -0.83 5.40 0.36 -0.99 1.04 -1.26 -4.55 113.70 112.87 3m1b s SER 61 Ca 0.00 2.75 -0.04 0.00 0.48 0.00 0.00 55.95 59.14 3m1b s SER 61 Cb 0.00 -2.64 -0.05 0.00 0.10 0.00 0.00 66.02 63.44 3m1b s SER 61 CO 0.00 -1.48 0.62 -0.36 0.98 0.00 0.00 173.24 173.00 3m1b s PHE 62 N -1.31 3.50 0.34 5.02 0.08 -1.11 -1.02 117.98 123.48 3m1b s PHE 62 Ca 0.70 0.65 0.07 0.00 0.12 0.00 0.00 56.93 58.47 3m1b s PHE 62 Cb -0.40 -2.13 -0.07 0.00 -0.57 0.00 0.00 43.02 39.85 3m1b s PHE 62 CO 0.48 0.04 -0.04 1.52 -0.10 0.00 0.00 175.22 177.11 3m1b s TYR 63 N -2.31 2.23 -0.23 0.36 -0.85 0.56 -0.47 117.35 116.63 3m1b s TYR 63 Ca 0.44 -0.66 -0.16 0.00 -0.52 0.00 0.00 57.07 56.17 3m1b s TYR 63 Cb -0.10 -1.37 0.07 0.00 0.38 0.00 0.00 41.96 40.93 3m1b s TYR 63 CO 0.35 0.38 0.58 -1.17 -1.52 0.00 0.00 175.55 174.17 3m1b s LEU 64 N -3.56 -0.48 -0.13 -3.49 0.20 -0.70 -2.85 118.68 107.67 3m1b s LEU 64 Ca 0.33 1.24 -0.02 0.00 0.69 0.00 0.00 54.13 56.37 3m1b s LEU 64 Cb 0.05 2.00 -0.02 0.00 -0.43 0.00 0.00 46.19 47.79 3m1b s LEU 64 CO 0.15 -0.22 -0.08 -0.22 -0.29 0.00 0.00 176.35 175.69 3m1b s LEU 65 N 1.07 3.01 -0.04 -0.68 2.96 -1.26 -2.59 118.68 121.15 3m1b s LEU 65 Ca -0.06 -0.20 0.07 0.00 -0.22 0.00 0.00 54.13 53.71 3m1b s LEU 65 Cb -0.06 -1.70 -0.01 0.00 0.50 0.00 0.00 46.19 44.92 3m1b s LEU 65 CO -0.10 0.19 -0.24 -0.31 -1.32 0.00 0.00 176.35 174.57 3m1b s TYR 66 N 0.23 2.20 0.03 5.38 1.51 0.11 -2.23 117.35 124.57 3m1b s TYR 66 Ca -0.05 -0.53 -0.03 0.00 -1.01 0.00 0.00 57.07 55.45 3m1b s TYR 66 Cb -0.15 -1.43 -0.02 0.00 -0.11 0.00 0.00 41.96 40.25 3m1b s TYR 66 CO 0.04 -0.12 0.04 1.52 -1.11 0.00 0.00 175.55 175.92 3m1b s TYR 67 N -0.35 0.24 -0.02 2.71 1.13 0.65 -0.64 117.35 121.06 3m1b s TYR 67 Ca 0.03 -0.52 -0.04 0.00 -1.41 0.00 0.00 57.07 55.13 3m1b s TYR 67 Cb -0.11 -0.18 0.00 0.00 -1.10 0.00 0.00 41.96 40.58 3m1b s TYR 67 CO 0.01 -0.28 0.09 -0.08 -2.51 0.00 0.00 175.55 172.78 3m1b s THR 68 N -2.10 0.03 -0.23 -3.49 -1.32 -1.03 -1.47 115.64 106.02 3m1b s THR 68 Ca -0.10 -0.23 -0.26 0.00 -1.21 0.00 0.00 61.69 59.90 3m1b s THR 68 Cb -0.05 -0.21 -0.00 0.00 -1.51 0.00 0.00 72.50 70.73 3m1b s THR 68 CO -0.03 -0.13 0.88 -0.70 -2.21 0.00 0.00 174.62 172.43 3m1b s GLU 69 N -0.38 4.22 0.05 7.08 2.12 -1.26 -1.55 118.70 128.97 3m1b s GLU 69 Ca -0.04 1.05 0.05 0.00 0.36 0.00 0.00 54.97 56.39 3m1b s GLU 69 Cb -0.03 -3.63 -0.02 0.00 0.26 0.00 0.00 34.13 30.70 3m1b s GLU 69 CO 0.00 -0.52 -0.15 -0.59 -0.54 0.00 0.00 175.26 173.46 3m1b s PHE 70 N 2.83 1.34 -0.23 5.30 -0.71 -1.11 -4.95 117.98 120.45 3m1b s PHE 70 Ca 0.37 -0.37 0.01 0.00 -1.04 0.00 0.00 56.93 55.90 3m1b s PHE 70 Cb -0.15 -0.79 0.04 0.00 -1.21 0.00 0.00 43.02 40.90 3m1b s PHE 70 CO 0.08 0.06 -0.11 0.99 -1.34 0.00 0.00 175.22 174.89 3m1b s THR 71 N -0.91 2.43 0.31 -4.49 2.01 -1.26 0.26 115.64 113.99 3m1b s THR 71 Ca 0.02 -1.20 -0.02 0.00 0.31 0.00 0.00 61.69 60.81 3m1b s THR 71 Cb -0.08 -2.24 -0.04 0.00 0.01 0.00 0.00 72.50 70.14 3m1b s THR 71 CO 0.02 0.22 0.54 -2.16 -0.69 0.00 0.00 174.62 172.54 3m1b s PRO 72 N 1.24 3.54 0.06 4.92 0.05 -1.26 -4.86 135.00 138.69 3m1b s PRO 72 Ca -0.01 -0.21 -0.07 0.00 0.05 0.00 0.00 61.00 60.76 3m1b s PRO 72 Cb -0.17 -2.67 -0.01 0.00 0.05 0.00 0.00 34.50 31.70 3m1b s PRO 72 CO -0.07 0.19 0.13 0.99 0.05 0.00 0.00 177.00 178.29 3m1b s THR 73 N -2.19 0.15 0.10 1.26 2.01 -1.26 -0.49 115.64 115.22 3m1b s THR 73 Ca 0.41 -1.23 -0.27 0.00 0.31 0.00 0.00 61.69 60.91 3m1b s THR 73 Cb -0.10 -1.19 -0.12 0.00 0.01 0.00 0.00 72.50 71.10 3m1b s THR 73 CO 0.33 -0.68 1.66 -0.08 -0.69 0.00 0.00 174.62 175.17 3m1b h GLU 74 N 3.16 -0.42 -0.61 4.92 4.57 -2.01 -3.12 114.58 121.07 3m1b h GLU 74 Ca -0.33 0.03 -0.08 0.00 -1.18 0.00 0.00 59.36 57.80 3m1b h GLU 74 Cb 1.18 0.10 -0.02 0.00 -0.16 0.00 0.00 28.75 29.84 3m1b h GLU 74 CO 0.55 -0.28 0.07 0.87 -1.18 0.00 0.00 179.01 179.05 3m1b h LYS 75 N -0.44 1.00 -6.18 1.92 6.56 -2.06 -3.42 116.57 113.95 3m1b h LYS 75 Ca 0.00 -0.27 -0.57 0.00 -1.06 0.00 0.00 60.65 58.75 3m1b h LYS 75 Cb 0.41 -0.12 0.01 0.00 -0.57 0.00 0.00 32.23 31.96 3m1b h LYS 75 CO -0.05 0.94 1.33 -0.25 -2.06 0.00 0.00 179.45 179.36 3m1b n ASP 76 N -4.21 3.61 -4.93 0.86 10.43 -1.18 -4.99 116.55 116.13 3m1b n ASP 76 Ca 0.04 0.61 -0.25 0.00 2.57 0.00 0.00 54.79 57.76 3m1b n ASP 76 Cb 0.29 -1.50 0.01 0.00 1.84 0.00 0.00 41.12 41.76 3m1b n ASP 76 CO 0.00 0.00 0.00 -1.83 -1.07 0.00 0.00 177.20 174.30 3m1b s GLU 77 N 5.26 3.14 -0.06 -1.24 1.03 -1.26 -4.75 118.70 120.82 3m1b s GLU 77 Ca 0.95 -0.18 -0.02 0.00 0.03 0.00 0.00 54.97 55.75 3m1b s GLU 77 Cb -0.45 -2.43 0.04 0.00 -0.80 0.00 0.00 34.13 30.48 3m1b s GLU 77 CO 0.41 -0.38 0.12 0.71 -1.33 0.00 0.00 175.26 174.80 3m1b s TYR 78 N -2.72 -0.12 0.01 4.83 2.02 -1.26 -2.70 117.35 117.41 3m1b s TYR 78 Ca 0.49 0.42 -0.07 0.00 -0.37 0.00 0.00 57.07 57.54 3m1b s TYR 78 Cb -0.10 -0.13 -0.00 0.00 -0.40 0.00 0.00 41.96 41.32 3m1b s TYR 78 CO 0.42 -0.16 0.14 0.00 -1.57 0.00 0.00 175.55 174.38 3m1b s ALA 79 N 1.24 -0.29 -0.24 3.71 0.00 -0.98 -1.62 121.76 123.59 3m1b s ALA 79 Ca -0.08 -0.21 -0.03 0.00 0.00 0.00 0.00 51.96 51.63 3m1b s ALA 79 Cb -0.12 0.15 0.00 0.00 0.00 0.00 0.00 23.12 23.16 3m1b s ALA 79 CO -0.05 -0.24 -0.04 0.00 0.00 0.00 0.00 175.76 175.43 3m1b s ARG 81 N 1.43 4.20 -0.01 0.00 3.52 0.90 -1.81 118.95 127.18 3m1b s ARG 81 Ca 0.04 -0.08 -0.01 0.00 -0.13 0.00 0.00 55.73 55.55 3m1b s ARG 81 Cb -0.15 -3.42 0.00 0.00 -1.56 0.00 0.00 34.95 29.82 3m1b s ARG 81 CO -0.03 0.29 0.02 0.08 -0.81 0.00 0.00 175.30 174.84 3m1b s VAL 82 N 0.37 -0.00 -0.16 7.11 1.01 0.00 0.16 120.40 128.89 3m1b s VAL 82 Ca 0.12 0.00 -0.02 0.00 0.00 0.00 0.00 61.98 62.07 3m1b s VAL 82 Cb -0.12 -0.04 0.05 0.00 0.00 0.00 0.00 36.38 36.28 3m1b s VAL 82 CO 0.01 0.00 0.02 0.21 0.00 0.00 0.00 175.10 175.34 3m1b s ASN 83 N 0.01 2.48 0.39 3.32 2.47 -1.04 0.23 114.94 122.80 3m1b s ASN 83 Ca -0.00 -0.58 0.08 0.00 0.42 0.00 0.00 52.86 52.77 3m1b s ASN 83 Cb -0.00 -0.54 -0.02 0.00 -1.45 0.00 0.00 41.25 39.23 3m1b s ASN 83 CO 0.00 -0.27 0.36 -2.28 -3.72 0.00 0.00 177.10 171.20 3m1b s HIS 84 N 1.90 2.79 0.43 0.43 5.65 -1.26 -2.94 115.29 122.29 3m1b s HIS 84 Ca 0.01 -0.42 0.14 0.00 0.25 0.00 0.00 55.06 55.04 3m1b s HIS 84 Cb -0.15 -2.06 0.94 0.00 -1.18 0.00 0.00 32.58 30.12 3m1b s HIS 84 CO -0.07 -0.04 1.96 -0.39 -0.65 0.00 0.00 174.74 175.54 3m1b h VAL 85 N 1.07 1.16 0.00 0.89 -1.51 -1.94 -0.74 116.25 115.18 3m1b h VAL 85 Ca -0.42 -0.75 0.00 0.00 -1.23 0.00 0.00 66.70 64.29 3m1b h VAL 85 Cb 1.26 1.39 0.00 0.00 -2.13 0.00 0.00 31.29 31.82 3m1b h VAL 85 CO 0.57 0.22 0.00 0.35 -1.23 0.00 0.00 177.57 177.47 3m1b n THR 86 N -4.28 0.40 -3.27 7.19 -2.24 -1.26 -4.55 114.28 106.27 3m1b n THR 86 Ca -0.02 0.10 -0.45 0.00 -2.27 0.00 0.00 64.05 61.41 3m1b n THR 86 Cb 0.28 -0.73 -0.06 0.00 -2.10 0.00 0.00 70.33 67.72 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 -2.80 5.54 0.62 3.22 1.43 -0.28 -4.91 118.68 121.50 3m1b s LEU 87 Ca 0.16 -1.34 0.25 0.00 -1.03 0.00 0.00 54.13 52.17 3m1b s LEU 87 Cb 0.15 -2.28 1.21 0.00 0.03 0.00 0.00 46.19 45.30 3m1b s LEU 87 CO 0.37 -0.83 1.66 0.28 0.23 0.00 0.00 176.35 178.06 3m1b h SER 88 N 8.92 0.00 -5.04 2.29 0.02 -1.81 -3.41 113.55 114.51 3m1b h SER 88 Ca -0.29 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.64 3m1b h SER 88 Cb 1.10 0.00 -0.12 0.00 0.14 0.00 0.00 62.40 63.52 3m1b h SER 88 CO 0.97 0.00 0.09 0.00 -1.14 0.00 0.00 176.83 176.75 3m1b s GLN 89 N -4.38 1.25 -0.02 3.45 -2.07 -1.26 -5.13 119.66 111.50 3m1b s GLN 89 Ca -0.03 -0.64 -0.30 0.00 -1.82 0.00 0.00 55.36 52.57 3m1b s GLN 89 Cb 0.12 0.54 -0.07 0.00 -1.09 0.00 0.00 33.01 32.51 3m1b s GLN 89 CO 0.40 -0.53 1.77 -1.25 -1.32 0.00 0.00 175.29 174.36 3m1b s PRO 90 N -3.80 4.17 0.28 9.60 0.04 -1.26 -4.82 135.00 139.21 3m1b s PRO 90 Ca 0.03 2.35 -0.28 0.00 0.04 0.00 0.00 61.00 63.14 3m1b s PRO 90 Cb -0.00 -4.05 -0.09 0.00 0.04 0.00 0.00 34.50 30.39 3m1b s PRO 90 CO -0.10 -0.89 0.94 0.21 0.04 0.00 0.00 177.00 177.20 3m1b s LYS 91 N 4.18 4.71 -0.14 4.56 2.47 0.14 -4.86 119.74 130.80 3m1b s LYS 91 Ca 0.79 1.40 0.01 0.00 -1.56 0.00 0.00 55.97 56.60 3m1b s LYS 91 Cb -0.37 -3.04 0.02 0.00 -1.46 0.00 0.00 37.83 32.99 3m1b s LYS 91 CO 0.34 0.40 -0.15 0.42 0.16 0.00 0.00 175.35 176.52 3m1b s ILE 92 N -1.40 1.59 -0.09 5.43 1.01 -1.26 -0.82 121.20 125.67 3m1b s ILE 92 Ca 0.45 -0.66 0.04 0.00 0.00 0.00 0.00 60.65 60.48 3m1b s ILE 92 Cb -0.22 -1.48 -0.01 0.00 0.01 0.00 0.00 42.46 40.75 3m1b s ILE 92 CO 0.28 0.46 -0.20 -0.69 0.00 0.00 0.00 174.94 174.79 3m1b s VAL 93 N 1.38 2.44 -0.14 2.92 1.01 -0.75 -4.98 120.40 122.28 3m1b s VAL 93 Ca 0.03 -0.91 -0.16 0.00 0.00 0.00 0.00 61.98 60.95 3m1b s VAL 93 Cb -0.13 -1.95 -0.04 0.00 0.00 0.00 0.00 36.38 34.25 3m1b s VAL 93 CO -0.09 0.56 0.37 -0.54 0.00 0.00 0.00 175.10 175.39 3m1b s LYS 94 N 0.06 4.29 0.14 2.72 3.01 -1.26 -1.36 119.74 127.34 3m1b s LYS 94 Ca -0.09 0.24 -0.30 0.00 -1.01 0.00 0.00 55.97 54.81 3m1b s LYS 94 Cb -0.15 -3.43 -0.06 0.00 -1.01 0.00 0.00 37.83 33.17 3m1b s LYS 94 CO 0.05 0.20 1.01 -0.46 0.51 0.00 0.00 175.35 176.67 3m1b s TRP 95 N 0.55 3.74 -0.35 3.18 -0.00 -0.64 -4.99 118.94 120.44 3m1b s TRP 95 Ca 0.20 1.73 -0.11 0.00 -0.00 0.00 0.00 56.10 57.92 3m1b s TRP 95 Cb -0.14 -3.13 0.00 0.00 -0.00 0.00 0.00 33.47 30.20 3m1b s TRP 95 CO 0.06 -0.08 0.20 0.34 -0.00 0.00 0.00 176.95 177.47 3m1b s ASP 96 N -0.06 5.78 0.30 5.86 2.15 -1.26 -4.82 116.67 124.62 3m1b s ASP 96 Ca 0.48 -0.69 -0.29 0.00 0.43 0.00 0.00 52.55 52.48 3m1b s ASP 96 Cb -0.26 -2.06 -0.10 0.00 -0.30 0.00 0.00 42.92 40.21 3m1b s ASP 96 CO 0.31 -0.29 1.38 0.00 -0.17 0.00 0.00 175.17 176.40 3m1b s ARG 97 N 1.63 4.30 -0.64 4.34 1.70 -1.26 -2.24 118.95 126.77 3m1b s ARG 97 Ca 0.04 2.27 -0.02 0.00 -0.47 0.00 0.00 55.73 57.56 3m1b s ARG 97 Cb -0.18 -3.08 -0.02 0.00 -0.57 0.00 0.00 34.95 31.09 3m1b s ARG 97 CO 0.08 -0.31 0.55 -0.25 -1.08 0.00 0.00 175.30 174.28 3m1b n ASP 98 N 1.48 -3.46 0.00 -2.89 9.92 -1.26 -5.08 116.55 115.27 3m1b n ASP 98 Ca 0.03 -0.38 0.00 0.00 -0.53 0.00 0.00 54.79 53.91 3m1b n ASP 98 Cb 0.41 -3.18 0.00 0.00 -0.64 0.00 0.00 41.12 37.70 3m1b n ASP 98 CO 0.00 0.00 0.00 0.80 0.13 0.00 0.00 177.20 178.13