#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 2.02 -0.14 6.28 -0.21 -1.26 -4.73 119.66 121.61 3m1b s GLN 2 Ca 0.00 -1.31 -0.07 0.00 0.02 0.00 0.00 55.36 54.00 3m1b s GLN 2 Cb 0.00 -2.84 -0.04 0.00 1.00 0.00 0.00 33.01 31.13 3m1b s GLN 2 CO 0.00 -0.61 0.12 1.03 -2.12 0.00 0.00 175.29 173.71 3m1b s ARG 3 N 1.16 3.64 -0.08 2.91 0.52 -0.46 -4.95 118.95 121.69 3m1b s ARG 3 Ca -0.06 -0.19 -0.19 0.00 -0.52 0.00 0.00 55.73 54.77 3m1b s ARG 3 Cb -0.20 -3.22 -0.05 0.00 0.52 0.00 0.00 34.95 32.00 3m1b s ARG 3 CO -0.06 0.62 0.52 -0.08 0.02 0.00 0.00 175.30 176.32 3m1b s THR 4 N -0.57 5.10 0.65 0.02 -1.32 -1.26 -0.40 115.64 117.86 3m1b s THR 4 Ca 0.12 1.05 -0.17 0.00 -1.21 0.00 0.00 61.69 61.48 3m1b s THR 4 Cb -0.12 -3.85 -0.12 0.00 -1.51 0.00 0.00 72.50 66.90 3m1b s THR 4 CO 0.02 0.36 -0.06 -0.81 -2.21 0.00 0.00 174.62 171.92 3m1b n PRO 5 N 3.31 0.11 -3.60 7.08 -0.04 -1.26 -4.44 135.00 136.16 3m1b n PRO 5 Ca -0.07 0.05 -0.29 0.00 -0.04 0.00 0.00 63.50 63.15 3m1b n PRO 5 Cb 0.52 -1.23 -0.15 0.00 -0.04 0.00 0.00 33.50 32.59 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 -1.65 0.34 0.03 0.54 2.20 -0.10 -4.88 119.74 116.23 3m1b s LYS 6 Ca 0.57 -0.67 -0.25 0.00 -0.36 0.00 0.00 55.97 55.25 3m1b s LYS 6 Cb -0.40 -1.44 -0.05 0.00 -1.51 0.00 0.00 37.83 34.43 3m1b s LYS 6 CO 0.67 -0.99 0.79 0.42 -0.36 0.00 0.00 175.35 175.87 3m1b s ILE 7 N 1.96 4.77 -0.07 5.43 1.01 -1.26 -2.46 121.20 130.59 3m1b s ILE 7 Ca 0.09 1.66 0.02 0.00 0.00 0.00 0.00 60.65 62.42 3m1b s ILE 7 Cb -0.16 -4.13 0.01 0.00 0.01 0.00 0.00 42.46 38.19 3m1b s ILE 7 CO -0.32 0.33 -0.12 -1.10 0.00 0.00 0.00 174.94 173.72 3m1b s GLN 8 N 0.16 1.71 -0.11 2.79 -0.21 -0.23 -5.01 119.66 118.76 3m1b s GLN 8 Ca 0.40 -0.42 0.03 0.00 0.02 0.00 0.00 55.36 55.39 3m1b s GLN 8 Cb -0.20 -1.41 0.01 0.00 1.00 0.00 0.00 33.01 32.40 3m1b s GLN 8 CO 0.23 0.03 -0.19 0.08 -2.12 0.00 0.00 175.29 173.32 3m1b s VAL 9 N 0.67 1.75 -0.03 1.09 1.01 -1.26 -0.77 120.40 122.86 3m1b s VAL 9 Ca -0.15 -0.81 -0.30 0.00 0.00 0.00 0.00 61.98 60.72 3m1b s VAL 9 Cb -0.16 -1.56 0.08 0.00 0.00 0.00 0.00 36.38 34.74 3m1b s VAL 9 CO 0.04 0.49 0.71 -0.72 0.00 0.00 0.00 175.10 175.61 3m1b s TYR 10 N 0.73 -0.61 0.70 5.22 1.13 -0.36 -4.69 117.35 119.47 3m1b s TYR 10 Ca -0.11 0.96 -0.07 0.00 -1.41 0.00 0.00 57.07 56.44 3m1b s TYR 10 Cb -0.16 0.44 0.05 0.00 -1.10 0.00 0.00 41.96 41.19 3m1b s TYR 10 CO 0.02 -0.61 1.02 -1.54 -2.51 0.00 0.00 175.55 171.92 3m1b s SER 11 N -1.40 4.92 0.00 -0.18 1.04 -1.26 0.37 113.70 117.19 3m1b s SER 11 Ca -0.08 0.56 0.00 0.00 0.48 0.00 0.00 55.95 56.90 3m1b s SER 11 Cb -0.00 -1.24 0.00 0.00 0.10 0.00 0.00 66.02 64.87 3m1b s SER 11 CO 0.06 -1.54 0.28 -1.14 0.98 0.00 0.00 173.24 171.88 3m1b n ARG 12 N -2.92 0.00 -2.45 4.02 0.63 0.87 -4.82 116.66 112.00 3m1b n ARG 12 Ca 0.07 0.05 -0.23 0.00 -0.92 0.00 0.00 57.85 56.83 3m1b n ARG 12 Cb 0.60 -0.81 0.05 0.00 0.45 0.00 0.00 32.46 32.76 3m1b n ARG 12 CO 0.00 0.00 0.00 -1.01 -2.51 0.00 0.00 177.63 174.11 3m1b s HIS 13 N -0.67 2.83 0.18 -0.14 3.76 -1.26 -5.03 115.29 114.96 3m1b s HIS 13 Ca 0.00 0.17 -0.26 0.00 -0.15 0.00 0.00 55.06 54.82 3m1b s HIS 13 Cb 0.00 -2.96 -0.16 0.00 1.11 0.00 0.00 32.58 30.58 3m1b s HIS 13 CO 0.00 -1.14 0.49 -2.30 -0.85 0.00 0.00 174.74 170.94 3m1b n PRO 14 N -2.61 0.00 -2.40 8.40 -0.02 -1.26 -4.82 135.00 132.28 3m1b n PRO 14 Ca 0.08 0.00 -0.43 0.00 -2.02 0.00 0.00 63.50 61.13 3m1b n PRO 14 Cb 0.60 -0.92 0.00 0.00 -0.02 0.00 0.00 33.50 33.16 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 0.04 4.46 -2.60 3.55 0.00 -1.26 -4.97 120.51 119.74 3m1b n ALA 15 Ca 0.16 -4.03 -0.42 0.00 0.00 0.00 0.00 53.44 49.15 3m1b n ALA 15 Cb 0.22 -3.35 -0.05 0.00 0.00 0.00 0.00 19.45 16.27 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 2.67 3.83 0.37 0.00 2.02 -1.26 -5.00 118.70 121.32 3m1b s GLU 16 Ca 0.47 0.40 -0.27 0.00 0.02 0.00 0.00 54.97 55.58 3m1b s GLU 16 Cb 0.06 -3.78 -0.11 0.00 0.10 0.00 0.00 34.13 30.40 3m1b s GLU 16 CO 0.01 -0.78 1.34 0.09 0.02 0.00 0.00 175.26 175.93 3m1b n ASN 17 N 6.33 2.98 -2.54 -0.19 3.02 -1.26 -1.72 115.26 121.87 3m1b n ASN 17 Ca 0.03 1.19 -0.21 0.00 -0.03 0.00 0.00 54.58 55.56 3m1b n ASN 17 Cb 0.48 -1.52 0.01 0.00 -0.61 0.00 0.00 39.78 38.13 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 0.69 -0.48 2.72 7.41 0.00 0.25 -4.95 105.19 110.84 3m1b n GLY 18 Ca 0.04 0.02 -0.19 0.00 0.00 0.00 0.00 46.02 45.89 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 -5.25 -0.03 0.36 1.61 2.20 -0.70 -5.01 119.74 112.92 3m1b s LYS 19 Ca 0.10 0.41 -0.24 0.00 -0.36 0.00 0.00 55.97 55.88 3m1b s LYS 19 Cb -0.05 -0.54 -0.14 0.00 -1.51 0.00 0.00 37.83 35.60 3m1b s LYS 19 CO 0.13 -0.35 0.55 0.45 -0.36 0.00 0.00 175.35 175.76 3m1b n SER 20 N 5.31 -0.89 -2.47 1.43 2.88 -1.26 -4.05 113.62 114.57 3m1b n SER 20 Ca -0.04 0.98 -0.03 0.00 -1.33 0.00 0.00 58.87 58.45 3m1b n SER 20 Cb 0.50 -1.08 0.02 0.00 -0.75 0.00 0.00 64.21 62.89 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 1.54 -1.27 -4.14 -3.46 2.85 0.50 -4.93 115.26 106.35 3m1b n ASN 21 Ca 0.12 -1.73 -0.27 0.00 -0.11 0.00 0.00 54.58 52.60 3m1b n ASN 21 Cb 0.36 2.07 -0.16 0.00 1.24 0.00 0.00 39.78 43.29 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 -3.62 1.81 -0.11 1.20 2.99 -1.26 0.91 117.98 119.90 3m1b s PHE 22 Ca 0.14 -0.55 -0.08 0.00 0.00 0.00 0.00 56.93 56.44 3m1b s PHE 22 Cb -0.02 -1.23 -0.04 0.00 0.00 0.00 0.00 43.02 41.73 3m1b s PHE 22 CO 0.05 -0.20 0.16 -1.17 -0.00 0.00 0.00 175.22 174.06 3m1b s LEU 23 N 0.10 4.39 -0.17 -0.37 2.96 -0.06 -0.09 118.68 125.45 3m1b s LEU 23 Ca -0.06 0.51 0.01 0.00 -0.22 0.00 0.00 54.13 54.37 3m1b s LEU 23 Cb -0.13 -2.12 0.02 0.00 0.50 0.00 0.00 46.19 44.47 3m1b s LEU 23 CO 0.03 0.40 -0.16 0.20 -1.32 0.00 0.00 176.35 175.49 3m1b s ASN 24 N -0.99 2.92 -0.31 3.68 0.01 0.16 -1.66 114.94 118.74 3m1b s ASN 24 Ca 0.16 -0.58 -0.09 0.00 -0.71 0.00 0.00 52.86 51.63 3m1b s ASN 24 Cb -0.12 -1.31 0.00 0.00 0.41 0.00 0.00 41.25 40.23 3m1b s ASN 24 CO 0.05 -0.04 0.14 0.00 -1.51 0.00 0.00 177.10 175.74 3m1b s TYR 26 N 1.57 1.66 -0.37 0.00 5.04 0.05 -0.40 117.35 124.90 3m1b s TYR 26 Ca 0.04 -0.66 -0.01 0.00 -2.44 0.00 0.00 57.07 53.99 3m1b s TYR 26 Cb -0.17 -1.20 0.10 0.00 0.35 0.00 0.00 41.96 41.03 3m1b s TYR 26 CO 0.05 -0.34 0.13 0.08 -1.34 0.00 0.00 175.55 174.14 3m1b s VAL 27 N 0.74 3.01 0.39 3.14 1.01 -0.53 -1.07 120.40 127.10 3m1b s VAL 27 Ca -0.13 -2.00 0.05 0.00 0.00 0.00 0.00 61.98 59.90 3m1b s VAL 27 Cb -0.16 -3.04 -0.00 0.00 0.00 0.00 0.00 36.38 33.19 3m1b s VAL 27 CO 0.03 -0.57 0.56 -0.94 0.00 0.00 0.00 175.10 174.18 3m1b s SER 28 N 1.53 5.83 0.00 3.32 1.04 -1.03 -0.79 113.70 123.60 3m1b s SER 28 Ca 0.06 -0.09 0.00 0.00 0.48 0.00 0.00 55.95 56.41 3m1b s SER 28 Cb -0.21 -1.20 0.00 0.00 0.10 0.00 0.00 66.02 64.71 3m1b s SER 28 CO -0.04 -0.60 0.00 0.61 0.98 0.00 0.00 173.24 174.18 3m1b n GLY 29 N -1.84 2.09 3.87 7.32 0.00 -1.18 -0.92 105.19 114.53 3m1b n GLY 29 Ca 0.02 -0.05 -0.30 0.00 0.00 0.00 0.00 46.02 45.69 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 -2.17 3.10 0.00 1.61 -0.71 -1.09 -4.36 117.98 114.36 3m1b s PHE 30 Ca 0.00 0.97 0.00 0.00 -1.04 0.00 0.00 56.93 56.86 3m1b s PHE 30 Cb 0.00 -3.22 0.00 0.00 -1.21 0.00 0.00 43.02 38.59 3m1b s PHE 30 CO 0.00 -1.50 0.00 1.58 -1.34 0.00 0.00 175.22 173.96 3m1b n HIS 31 N -3.20 0.00 -0.77 3.49 -0.00 0.46 -0.35 115.22 114.85 3m1b n HIS 31 Ca 0.07 0.00 -0.30 0.00 0.46 0.00 0.00 57.72 57.95 3m1b n HIS 31 Cb 0.58 0.00 0.18 0.00 -0.12 0.00 0.00 29.99 30.63 3m1b n HIS 31 CO 0.00 0.00 0.00 -1.25 0.46 0.00 0.00 176.34 175.55 3m1b s PRO 32 N -1.07 0.65 0.00 1.57 0.04 -1.26 -1.36 135.00 133.57 3m1b s PRO 32 Ca 0.00 1.25 0.00 0.00 0.04 0.00 0.00 61.00 62.29 3m1b s PRO 32 Cb 0.00 -1.71 0.00 0.00 0.04 0.00 0.00 34.50 32.83 3m1b s PRO 32 CO 0.00 -2.78 0.81 -1.13 0.04 0.00 0.00 177.00 173.94 3m1b n SER 33 N -4.31 0.00 -4.56 6.66 3.41 -1.26 -4.48 113.62 109.09 3m1b n SER 33 Ca 0.09 0.32 -0.39 0.00 -0.26 0.00 0.00 58.87 58.62 3m1b n SER 33 Cb 0.53 -0.32 -0.03 0.00 -0.26 0.00 0.00 64.21 64.13 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 -2.62 6.18 0.10 4.04 3.68 -1.26 -4.94 116.67 121.85 3m1b s ASP 34 Ca 0.00 -0.96 -0.01 0.00 2.13 0.00 0.00 52.55 53.71 3m1b s ASP 34 Cb 0.00 -2.56 -0.04 0.00 -1.45 0.00 0.00 42.92 38.87 3m1b s ASP 34 CO 0.00 -1.80 0.03 -0.51 0.13 0.00 0.00 175.17 173.02 3m1b s ILE 35 N 6.01 0.15 -0.06 4.11 2.07 -1.26 -3.87 121.20 128.34 3m1b s ILE 35 Ca 0.47 -1.85 -0.00 0.00 -1.41 0.00 0.00 60.65 57.85 3m1b s ILE 35 Cb -0.04 -1.83 0.02 0.00 0.13 0.00 0.00 42.46 40.75 3m1b s ILE 35 CO 0.00 -0.67 -0.03 -0.70 -1.91 0.00 0.00 174.94 171.64 3m1b s GLU 36 N -4.00 0.77 -0.01 3.50 -6.30 -0.59 -5.02 118.70 107.06 3m1b s GLU 36 Ca 0.17 -0.02 0.05 0.00 -2.50 0.00 0.00 54.97 52.67 3m1b s GLU 36 Cb 0.08 -0.94 -0.01 0.00 0.00 0.00 0.00 34.13 33.25 3m1b s GLU 36 CO -0.03 -0.19 -0.15 0.08 0.02 0.00 0.00 175.26 174.99 3m1b s VAL 37 N 1.43 1.19 0.02 3.70 1.01 -1.26 -0.47 120.40 126.01 3m1b s VAL 37 Ca -0.03 -0.67 -0.00 0.00 0.00 0.00 0.00 61.98 61.27 3m1b s VAL 37 Cb -0.13 -0.99 -0.02 0.00 0.00 0.00 0.00 36.38 35.24 3m1b s VAL 37 CO -0.03 0.31 -0.02 -1.81 0.00 0.00 0.00 175.10 173.56 3m1b s ASP 38 N -0.42 0.20 0.16 3.32 1.01 -0.35 -5.03 116.67 115.56 3m1b s ASP 38 Ca 0.06 -0.42 0.04 0.00 0.71 0.00 0.00 52.55 52.94 3m1b s ASP 38 Cb -0.06 0.10 -0.04 0.00 1.01 0.00 0.00 42.92 43.93 3m1b s ASP 38 CO -0.00 -0.27 0.18 -0.76 0.21 0.00 0.00 175.17 174.53 3m1b s LEU 39 N -1.27 3.97 -0.21 1.23 1.43 -1.26 -1.46 118.68 121.11 3m1b s LEU 39 Ca -0.14 -0.04 -0.05 0.00 -1.03 0.00 0.00 54.13 52.88 3m1b s LEU 39 Cb -0.09 -2.57 0.07 0.00 0.03 0.00 0.00 46.19 43.64 3m1b s LEU 39 CO -0.01 0.06 0.11 -0.76 0.23 0.00 0.00 176.35 175.98 3m1b s LEU 40 N -3.14 0.39 -0.65 1.79 1.43 -0.96 -0.91 118.68 116.63 3m1b s LEU 40 Ca 0.32 -0.82 -0.27 0.00 -1.03 0.00 0.00 54.13 52.33 3m1b s LEU 40 Cb -0.10 -0.26 0.03 0.00 0.03 0.00 0.00 46.19 45.89 3m1b s LEU 40 CO 0.25 -0.38 1.19 -0.75 0.23 0.00 0.00 176.35 176.89 3m1b s LYS 41 N 2.13 3.32 0.00 1.70 2.20 -1.23 -3.41 119.74 124.45 3m1b s LYS 41 Ca 0.04 -0.10 0.00 0.00 -0.36 0.00 0.00 55.97 55.56 3m1b s LYS 41 Cb -0.16 -4.11 0.00 0.00 -1.51 0.00 0.00 37.83 32.05 3m1b s LYS 41 CO -0.18 -1.88 0.00 0.09 -0.36 0.00 0.00 175.35 173.02 3m1b n ASN 42 N 8.71 0.00 0.00 1.43 3.02 0.18 -3.09 115.26 125.50 3m1b n ASN 42 Ca 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.59 3m1b n ASN 42 Cb 0.49 -1.25 0.00 0.00 -0.61 0.00 0.00 39.78 38.40 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 -2.00 -0.23 3.43 7.41 0.00 -1.25 -4.84 105.19 107.70 3m1b n GLY 43 Ca 0.00 0.00 -0.36 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 3.61 -0.46 1.61 8.01 -1.18 -4.97 118.70 125.32 3m1b s GLU 44 Ca 0.00 -0.51 -0.43 0.00 0.01 0.00 0.00 54.97 54.04 3m1b s GLU 44 Cb 0.00 -3.32 -0.18 0.00 -4.31 0.00 0.00 34.13 26.32 3m1b s GLU 44 CO 0.00 -0.21 1.98 0.54 0.01 0.00 0.00 175.26 177.58 3m1b n ARG 45 N 4.92 0.25 -1.91 1.61 1.74 -1.26 -3.55 116.66 118.45 3m1b n ARG 45 Ca -0.16 0.08 -0.43 0.00 -0.77 0.00 0.00 57.85 56.57 3m1b n ARG 45 Cb 0.51 -1.68 -0.03 0.00 -1.02 0.00 0.00 32.46 30.24 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 5.23 3.39 -0.02 0.55 1.01 -0.08 -4.89 121.20 126.39 3m1b s ILE 46 Ca 1.13 0.41 -0.24 0.00 0.00 0.00 0.00 60.65 61.95 3m1b s ILE 46 Cb -1.38 -3.48 -0.17 0.00 0.01 0.00 0.00 42.46 37.44 3m1b s ILE 46 CO 0.68 -0.27 1.15 -0.33 0.00 0.00 0.00 174.94 176.17 3m1b h GLU 47 N 12.84 -0.21 -5.52 2.79 4.39 -1.90 -3.41 114.58 123.55 3m1b h GLU 47 Ca -0.36 0.01 -0.63 0.00 0.34 0.00 0.00 59.36 58.72 3m1b h GLU 47 Cb 1.19 0.05 -0.14 0.00 -0.10 0.00 0.00 28.75 29.74 3m1b h GLU 47 CO 1.00 0.19 0.72 0.15 -1.16 0.00 0.00 179.01 179.91 3m1b s LYS 48 N -4.21 3.24 -0.01 2.33 -0.14 -1.26 -4.98 119.74 114.71 3m1b s LYS 48 Ca -0.14 -0.95 0.01 0.00 -1.36 0.00 0.00 55.97 53.53 3m1b s LYS 48 Cb 0.02 -4.42 0.00 0.00 -1.68 0.00 0.00 37.83 31.75 3m1b s LYS 48 CO 0.57 -1.88 -0.03 0.08 -0.76 0.00 0.00 175.35 173.33 3m1b s VAL 49 N 4.08 0.26 0.11 3.17 1.01 -1.26 -4.88 120.40 122.89 3m1b s VAL 49 Ca 0.27 -0.11 -0.06 0.00 0.00 0.00 0.00 61.98 62.08 3m1b s VAL 49 Cb -0.13 -0.25 -0.06 0.00 0.00 0.00 0.00 36.38 35.95 3m1b s VAL 49 CO 0.06 0.09 0.37 -1.61 0.00 0.00 0.00 175.10 174.01 3m1b s GLU 50 N 0.11 3.65 -0.06 2.72 8.01 -0.95 -5.02 118.70 127.16 3m1b s GLU 50 Ca -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 54.97 54.93 3m1b s GLU 50 Cb -0.04 -2.91 0.04 0.00 -4.31 0.00 0.00 34.13 26.91 3m1b s GLU 50 CO -0.00 0.51 0.11 -3.38 0.01 0.00 0.00 175.26 172.51 3m1b s HIS 51 N -1.55 -0.08 0.86 1.61 -3.43 -1.26 -1.90 115.29 109.54 3m1b s HIS 51 Ca 0.37 0.42 -0.12 0.00 -0.80 0.00 0.00 55.06 54.93 3m1b s HIS 51 Cb -0.13 -0.29 0.11 0.00 -1.43 0.00 0.00 32.58 30.84 3m1b s HIS 51 CO 0.22 -0.20 1.17 -1.54 -2.00 0.00 0.00 174.74 172.39 3m1b s SER 52 N 1.89 4.07 1.06 7.38 1.04 -1.07 -5.02 113.70 123.05 3m1b s SER 52 Ca -0.00 0.81 -0.15 0.00 0.48 0.00 0.00 55.95 57.08 3m1b s SER 52 Cb -0.12 -1.29 0.12 0.00 0.10 0.00 0.00 66.02 64.82 3m1b s SER 52 CO -0.05 -2.19 0.40 0.47 0.98 0.00 0.00 173.24 172.86 3m1b n ASP 53 N -3.50 -1.94 -4.91 7.02 8.00 -1.26 -4.30 116.55 115.65 3m1b n ASP 53 Ca 0.08 0.06 -0.29 0.00 0.71 0.00 0.00 54.79 55.36 3m1b n ASP 53 Cb 0.60 -1.13 -0.03 0.00 -0.02 0.00 0.00 41.12 40.54 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 -2.66 4.18 -0.15 0.64 0.20 -1.26 -4.41 118.68 115.22 3m1b s LEU 54 Ca 0.59 0.55 -0.34 0.00 0.69 0.00 0.00 54.13 55.62 3m1b s LEU 54 Cb -0.18 -3.33 0.14 0.00 -0.43 0.00 0.00 46.19 42.39 3m1b s LEU 54 CO 0.66 -0.08 1.27 -0.55 -0.29 0.00 0.00 176.35 177.36 3m1b s SER 55 N -3.03 -0.09 0.01 3.68 0.15 -1.21 -5.02 113.70 108.19 3m1b s SER 55 Ca 0.41 -0.04 0.00 0.00 0.70 0.00 0.00 55.95 57.02 3m1b s SER 55 Cb -0.11 0.12 0.00 0.00 -1.71 0.00 0.00 66.02 64.32 3m1b s SER 55 CO 0.28 -0.20 0.00 2.22 1.20 0.00 0.00 173.24 176.74 3m1b n PHE 56 N -0.21 -0.14 -4.13 3.44 1.16 -1.26 -1.48 117.46 114.84 3m1b n PHE 56 Ca -0.02 -0.04 -0.08 0.00 -1.87 0.00 0.00 57.45 55.44 3m1b n PHE 56 Cb 0.60 -0.01 -0.03 0.00 -1.61 0.00 0.00 39.48 38.43 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 -1.11 0.10 0.00 5.98 3.41 -1.09 -4.96 113.62 115.95 3m1b n SER 57 Ca -0.00 -1.80 0.00 0.00 -0.26 0.00 0.00 58.87 56.81 3m1b n SER 57 Cb 0.01 0.55 0.02 0.00 -0.26 0.00 0.00 64.21 64.53 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 -0.26 0.01 -0.01 4.33 4.76 -1.26 0.62 118.16 126.35 3m1b n LYS 58 Ca 0.01 0.29 0.02 0.00 -2.87 0.00 0.00 58.31 55.76 3m1b n LYS 58 Cb 0.22 -1.50 0.02 0.00 -1.84 0.00 0.00 35.03 31.93 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 -1.30 1.52 0.00 4.39 5.68 -1.26 -5.02 116.55 120.56 3m1b n ASP 59 Ca 0.00 -1.36 0.00 0.00 -0.50 0.00 0.00 54.79 52.94 3m1b n ASP 59 Cb 0.01 -0.02 0.00 0.00 -1.14 0.00 0.00 41.12 39.97 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 0.07 0.00 -1.94 2.11 7.02 0.20 -5.05 117.44 119.85 3m1b n TRP 60 Ca 0.02 0.00 -0.40 0.00 -1.02 0.00 0.00 57.50 56.10 3m1b n TRP 60 Cb 0.13 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.03 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 -3.08 6.20 0.34 -0.99 1.04 -1.26 -4.55 113.70 111.40 3m1b s SER 61 Ca 0.00 2.79 -0.13 0.00 0.48 0.00 0.00 55.95 59.10 3m1b s SER 61 Cb 0.00 -2.65 -0.08 0.00 0.10 0.00 0.00 66.02 63.39 3m1b s SER 61 CO 0.00 -0.94 0.73 -0.36 0.98 0.00 0.00 173.24 173.65 3m1b s PHE 62 N -1.22 3.41 0.06 5.02 0.08 0.52 -2.67 117.98 123.19 3m1b s PHE 62 Ca 0.57 1.11 0.01 0.00 0.12 0.00 0.00 56.93 58.75 3m1b s PHE 62 Cb -0.41 -2.47 -0.03 0.00 -0.57 0.00 0.00 43.02 39.54 3m1b s PHE 62 CO 0.53 0.04 -0.06 1.52 -0.10 0.00 0.00 175.22 177.15 3m1b s TYR 63 N -2.11 0.69 -0.13 0.36 -0.85 -0.55 -2.66 117.35 112.10 3m1b s TYR 63 Ca 0.52 -0.77 -0.07 0.00 -0.52 0.00 0.00 57.07 56.24 3m1b s TYR 63 Cb -0.10 -0.42 0.05 0.00 0.38 0.00 0.00 41.96 41.87 3m1b s TYR 63 CO 0.23 -0.17 0.31 -1.17 -1.52 0.00 0.00 175.55 173.23 3m1b s LEU 64 N -2.39 0.16 -0.17 -3.49 0.20 0.03 -3.36 118.68 109.66 3m1b s LEU 64 Ca 0.01 0.67 -0.14 0.00 0.69 0.00 0.00 54.13 55.36 3m1b s LEU 64 Cb -0.01 0.97 -0.05 0.00 -0.43 0.00 0.00 46.19 46.68 3m1b s LEU 64 CO -0.04 -0.18 0.31 -0.22 -0.29 0.00 0.00 176.35 175.93 3m1b s LEU 65 N 1.42 4.23 -0.13 -0.68 2.96 -1.26 -1.46 118.68 123.76 3m1b s LEU 65 Ca -0.09 0.51 0.02 0.00 -0.22 0.00 0.00 54.13 54.36 3m1b s LEU 65 Cb -0.10 -2.40 0.01 0.00 0.50 0.00 0.00 46.19 44.21 3m1b s LEU 65 CO -0.10 0.07 -0.20 -0.31 -1.32 0.00 0.00 176.35 174.49 3m1b s TYR 66 N 0.60 2.46 0.02 5.38 1.51 0.47 -2.59 117.35 125.20 3m1b s TYR 66 Ca 0.17 -1.23 -0.08 0.00 -1.01 0.00 0.00 57.07 54.91 3m1b s TYR 66 Cb -0.13 -1.70 0.00 0.00 -0.11 0.00 0.00 41.96 40.02 3m1b s TYR 66 CO 0.05 -0.58 0.16 1.52 -1.11 0.00 0.00 175.55 175.59 3m1b s TYR 67 N 0.89 0.07 -0.08 2.71 1.13 -0.80 0.09 117.35 121.36 3m1b s TYR 67 Ca -0.06 -0.25 -0.23 0.00 -1.41 0.00 0.00 57.07 55.12 3m1b s TYR 67 Cb -0.15 -0.05 0.05 0.00 -1.10 0.00 0.00 41.96 40.71 3m1b s TYR 67 CO -0.02 -0.37 0.54 -0.08 -2.51 0.00 0.00 175.55 173.11 3m1b s THR 68 N -2.11 0.02 0.28 -3.49 -1.32 -0.67 -2.23 115.64 106.11 3m1b s THR 68 Ca -0.09 -0.14 -0.30 0.00 -1.21 0.00 0.00 61.69 59.96 3m1b s THR 68 Cb -0.03 -0.83 -0.10 0.00 -1.51 0.00 0.00 72.50 70.02 3m1b s THR 68 CO -0.02 -0.08 1.43 -0.70 -2.21 0.00 0.00 174.62 173.04 3m1b s GLU 69 N -0.84 4.26 0.04 7.08 2.12 -1.26 -0.88 118.70 129.22 3m1b s GLU 69 Ca -0.09 2.32 -0.27 0.00 0.36 0.00 0.00 54.97 57.29 3m1b s GLU 69 Cb -0.03 -3.09 0.09 0.00 0.26 0.00 0.00 34.13 31.36 3m1b s GLU 69 CO 0.06 -0.39 0.76 -0.59 -0.54 0.00 0.00 175.26 174.55 3m1b s PHE 70 N -0.30 -0.47 -0.56 5.30 -0.71 0.26 -4.87 117.98 116.63 3m1b s PHE 70 Ca 0.57 0.43 0.04 0.00 -1.04 0.00 0.00 56.93 56.93 3m1b s PHE 70 Cb -0.42 0.52 0.15 0.00 -1.21 0.00 0.00 43.02 42.05 3m1b s PHE 70 CO 0.47 -0.65 0.34 0.99 -1.34 0.00 0.00 175.22 175.03 3m1b s THR 71 N -2.87 2.36 0.02 -4.49 2.01 -1.26 0.19 115.64 111.59 3m1b s THR 71 Ca 0.00 -3.46 -0.23 0.00 0.31 0.00 0.00 61.69 58.31 3m1b s THR 71 Cb -0.01 -2.60 -0.12 0.00 0.01 0.00 0.00 72.50 69.78 3m1b s THR 71 CO -0.07 -0.91 0.60 -2.65 -0.69 0.00 0.00 174.62 170.91 3m1b n PRO 72 N 2.80 0.00 -4.17 4.92 -0.02 -1.26 -4.37 135.00 132.90 3m1b n PRO 72 Ca 0.12 0.00 -0.21 0.00 -2.02 0.00 0.00 63.50 61.39 3m1b n PRO 72 Cb 0.34 -0.87 -0.16 0.00 -0.02 0.00 0.00 33.50 32.79 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 -0.09 0.60 0.55 3.45 2.01 -1.26 0.84 115.64 121.74 3m1b s THR 73 Ca 0.53 -0.15 0.22 0.00 0.31 0.00 0.00 61.69 62.61 3m1b s THR 73 Cb -0.74 -0.62 0.22 0.00 0.01 0.00 0.00 72.50 71.37 3m1b s THR 73 CO 0.35 0.24 1.66 -0.08 -0.69 0.00 0.00 174.62 176.10 3m1b h GLU 74 N 7.26 0.00 0.02 4.92 4.57 -1.97 -1.36 114.58 128.02 3m1b h GLU 74 Ca -0.36 0.00 -0.31 0.00 -1.18 0.00 0.00 59.36 57.51 3m1b h GLU 74 Cb 1.15 0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 29.70 3m1b h GLU 74 CO 0.46 0.00 -1.72 1.63 -1.18 0.00 0.00 179.01 178.19 3m1b n LYS 75 N -2.66 0.61 -1.61 1.92 4.01 -1.26 -5.02 118.16 114.15 3m1b n LYS 75 Ca -0.01 0.44 -0.39 0.00 -0.51 0.00 0.00 58.31 57.83 3m1b n LYS 75 Cb 0.46 -1.68 0.03 0.00 -0.51 0.00 0.00 35.03 33.34 3m1b n LYS 75 CO 0.00 0.00 0.00 -0.25 -1.11 0.00 0.00 177.40 176.04 3m1b n ASP 76 N -4.18 0.98 -4.45 4.39 9.92 -0.51 -4.97 116.55 117.72 3m1b n ASP 76 Ca -0.38 0.91 -0.37 0.00 -0.53 0.00 0.00 54.79 54.43 3m1b n ASP 76 Cb 0.80 -1.37 -0.12 0.00 -0.64 0.00 0.00 41.12 39.79 3m1b n ASP 76 CO 0.00 0.00 0.00 -1.83 0.13 0.00 0.00 177.20 175.50 3m1b s GLU 77 N -2.37 3.66 -0.15 -1.24 1.03 -1.26 -4.92 118.70 113.44 3m1b s GLU 77 Ca 0.69 -0.48 -0.02 0.00 0.03 0.00 0.00 54.97 55.19 3m1b s GLU 77 Cb -0.48 -3.36 -0.02 0.00 -0.80 0.00 0.00 34.13 29.47 3m1b s GLU 77 CO 0.52 -0.20 -0.08 0.71 -1.33 0.00 0.00 175.26 174.88 3m1b s TYR 78 N 1.62 2.92 -0.04 4.83 2.02 -1.26 0.49 117.35 127.93 3m1b s TYR 78 Ca 0.06 -0.51 -0.30 0.00 -0.37 0.00 0.00 57.07 55.95 3m1b s TYR 78 Cb -0.15 -1.92 0.07 0.00 -0.40 0.00 0.00 41.96 39.56 3m1b s TYR 78 CO 0.04 -0.16 0.70 0.00 -1.57 0.00 0.00 175.55 174.56 3m1b s ALA 79 N 0.45 -1.77 -0.11 3.71 0.00 -1.22 -0.05 121.76 122.77 3m1b s ALA 79 Ca -0.06 1.28 0.03 0.00 0.00 0.00 0.00 51.96 53.20 3m1b s ALA 79 Cb -0.15 0.01 -0.00 0.00 0.00 0.00 0.00 23.12 22.98 3m1b s ALA 79 CO 0.04 -0.40 -0.21 0.00 0.00 0.00 0.00 175.76 175.19 3m1b s ARG 81 N 0.35 3.35 -0.03 0.00 3.52 -0.53 -1.59 118.95 124.01 3m1b s ARG 81 Ca -0.16 -0.69 0.01 0.00 -0.13 0.00 0.00 55.73 54.76 3m1b s ARG 81 Cb -0.17 -2.62 0.02 0.00 -1.56 0.00 0.00 34.95 30.62 3m1b s ARG 81 CO 0.08 0.23 -0.02 0.08 -0.81 0.00 0.00 175.30 174.86 3m1b s VAL 82 N 0.30 0.35 -0.23 7.11 1.01 0.22 -1.22 120.40 127.95 3m1b s VAL 82 Ca -0.10 -0.04 0.01 0.00 0.00 0.00 0.00 61.98 61.85 3m1b s VAL 82 Cb -0.16 -0.40 0.06 0.00 0.00 0.00 0.00 36.38 35.88 3m1b s VAL 82 CO 0.06 0.17 -0.06 0.21 0.00 0.00 0.00 175.10 175.48 3m1b s ASN 83 N 0.83 3.72 0.41 3.32 2.47 0.38 -0.79 114.94 125.28 3m1b s ASN 83 Ca -0.10 -1.11 0.05 0.00 0.42 0.00 0.00 52.86 52.13 3m1b s ASN 83 Cb -0.13 -1.15 0.00 0.00 -1.45 0.00 0.00 41.25 38.53 3m1b s ASN 83 CO -0.01 -0.22 0.58 -2.28 -3.72 0.00 0.00 177.10 171.45 3m1b s HIS 84 N 1.42 2.99 -2.00 0.43 5.65 -1.26 -1.54 115.29 120.98 3m1b s HIS 84 Ca -0.05 -0.19 0.23 0.00 0.25 0.00 0.00 55.06 55.31 3m1b s HIS 84 Cb -0.18 -2.28 1.38 0.00 -1.18 0.00 0.00 32.58 30.31 3m1b s HIS 84 CO -0.06 -0.33 1.82 1.33 -0.65 0.00 0.00 174.74 176.85 3m1b n VAL 85 N -1.88 0.00 -0.99 0.89 0.24 -1.25 -2.77 118.33 112.57 3m1b n VAL 85 Ca 0.04 0.00 0.04 0.00 -2.04 0.00 0.00 64.34 62.38 3m1b n VAL 85 Cb 0.59 -0.46 0.34 0.00 -1.47 0.00 0.00 33.84 32.84 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 -0.90 2.69 -4.37 3.34 -2.24 -1.26 -5.00 114.28 106.54 3m1b n THR 86 Ca 0.17 -1.65 -0.24 0.00 -2.27 0.00 0.00 64.05 60.07 3m1b n THR 86 Cb 0.08 -0.30 -0.12 0.00 -2.10 0.00 0.00 70.33 67.90 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 -2.87 2.43 -0.19 3.22 1.43 -1.12 -5.01 118.68 116.57 3m1b s LEU 87 Ca 0.51 -0.85 -0.18 0.00 -1.03 0.00 0.00 54.13 52.58 3m1b s LEU 87 Cb 0.40 -0.97 -0.21 0.00 0.03 0.00 0.00 46.19 45.45 3m1b s LEU 87 CO 0.13 0.04 0.26 0.28 0.23 0.00 0.00 176.35 177.28 3m1b h SER 88 N 3.29 0.10 -4.39 2.29 0.02 -1.94 -3.48 113.55 109.44 3m1b h SER 88 Ca -0.44 -0.61 -0.25 0.00 -0.84 0.00 0.00 61.79 59.64 3m1b h SER 88 Cb 1.21 -0.03 -0.24 0.00 0.14 0.00 0.00 62.40 63.47 3m1b h SER 88 CO 0.49 1.57 -0.73 0.00 -1.14 0.00 0.00 176.83 177.02 3m1b s GLN 89 N -2.41 0.35 0.07 3.45 -2.07 -1.26 -5.13 119.66 112.66 3m1b s GLN 89 Ca -0.27 -0.43 -0.37 0.00 -1.82 0.00 0.00 55.36 52.47 3m1b s GLN 89 Cb 0.06 -0.17 -0.16 0.00 -1.09 0.00 0.00 33.01 31.64 3m1b s GLN 89 CO 0.64 0.03 1.40 -0.35 -1.32 0.00 0.00 175.29 175.69 3m1b n PRO 90 N 2.19 1.28 -3.26 9.60 -0.04 -1.26 -4.97 135.00 138.54 3m1b n PRO 90 Ca -0.18 0.46 -0.36 0.00 -0.04 0.00 0.00 63.50 63.38 3m1b n PRO 90 Cb 0.57 -2.13 -0.06 0.00 -0.04 0.00 0.00 33.50 31.84 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 0.77 4.08 -0.04 0.54 2.47 0.03 -4.81 119.74 122.78 3m1b s LYS 91 Ca 0.85 0.63 0.03 0.00 -1.56 0.00 0.00 55.97 55.91 3m1b s LYS 91 Cb -0.92 -2.91 0.01 0.00 -1.46 0.00 0.00 37.83 32.54 3m1b s LYS 91 CO 0.47 0.45 -0.10 0.42 0.16 0.00 0.00 175.35 176.74 3m1b s ILE 92 N -1.49 0.92 -0.08 5.43 1.09 -1.26 0.70 121.20 126.51 3m1b s ILE 92 Ca 0.40 -0.41 0.02 0.00 -1.10 0.00 0.00 60.65 59.56 3m1b s ILE 92 Cb -0.16 -0.82 0.01 0.00 -1.06 0.00 0.00 42.46 40.43 3m1b s ILE 92 CO 0.20 0.29 -0.13 -0.69 -0.10 0.00 0.00 174.94 174.50 3m1b s VAL 93 N 0.33 1.26 -0.45 2.92 1.01 -0.62 -4.97 120.40 119.88 3m1b s VAL 93 Ca -0.06 -0.53 -0.29 0.00 0.00 0.00 0.00 61.98 61.10 3m1b s VAL 93 Cb -0.11 -1.15 0.03 0.00 0.00 0.00 0.00 36.38 35.15 3m1b s VAL 93 CO 0.01 0.39 1.11 -0.54 0.00 0.00 0.00 175.10 176.07 3m1b s LYS 94 N 0.77 3.77 -0.03 2.72 3.01 -1.26 -1.80 119.74 126.92 3m1b s LYS 94 Ca -0.12 0.62 -0.35 0.00 -1.01 0.00 0.00 55.97 55.11 3m1b s LYS 94 Cb -0.16 -3.88 -0.13 0.00 -1.01 0.00 0.00 37.83 32.66 3m1b s LYS 94 CO 0.02 -1.30 1.77 1.87 0.51 0.00 0.00 175.35 178.23 3m1b n TRP 95 N 7.65 2.27 -3.54 3.18 -0.00 0.93 -4.95 117.44 122.96 3m1b n TRP 95 Ca 0.12 0.13 -0.40 0.00 -0.00 0.00 0.00 57.50 57.34 3m1b n TRP 95 Cb 0.49 -2.61 -0.11 0.00 -0.00 0.00 0.00 31.31 29.08 3m1b n TRP 95 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 177.69 178.03 3m1b s ASP 96 N 3.08 5.97 0.30 5.87 2.15 -1.26 -4.75 116.67 128.03 3m1b s ASP 96 Ca 0.89 -0.52 -0.29 0.00 0.43 0.00 0.00 52.55 53.06 3m1b s ASP 96 Cb -0.73 -2.11 -0.10 0.00 -0.30 0.00 0.00 42.92 39.68 3m1b s ASP 96 CO 0.49 -0.26 1.35 0.00 -0.17 0.00 0.00 175.17 176.58 3m1b s ARG 97 N 1.69 4.32 0.00 4.34 1.70 -1.26 -3.18 118.95 126.57 3m1b s ARG 97 Ca 0.06 2.24 0.00 0.00 -0.47 0.00 0.00 55.73 57.56 3m1b s ARG 97 Cb -0.18 -3.09 0.00 0.00 -0.57 0.00 0.00 34.95 31.12 3m1b s ARG 97 CO 0.10 -0.27 0.00 -0.25 -1.08 0.00 0.00 175.30 173.79 3m1b n ASP 98 N 1.36 -1.35 0.00 -2.89 10.43 -1.26 -5.12 116.55 117.72 3m1b n ASP 98 Ca 0.02 0.00 0.00 0.00 2.57 0.00 0.00 54.79 57.38 3m1b n ASP 98 Cb 0.41 -0.34 0.00 0.00 1.84 0.00 0.00 41.12 43.04 3m1b n ASP 98 CO 0.00 0.00 0.00 0.80 -1.07 0.00 0.00 177.20 176.93