#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gmr s GLN 2 N 0.00 4.45 -0.04 9.51 -0.21 -1.26 -4.80 119.66 127.31 3gmr s GLN 2 Ca 0.00 1.16 0.02 0.00 0.02 0.00 0.00 55.36 56.56 3gmr s GLN 2 Cb 0.00 -2.79 0.01 0.00 1.00 0.00 0.00 33.01 31.23 3gmr s GLN 2 CO 0.00 0.30 -0.10 0.15 -2.12 0.00 0.00 175.29 173.52 3gmr s LYS 3 N -2.10 1.17 0.16 2.91 1.02 -0.02 -4.92 119.74 117.96 3gmr s LYS 3 Ca 0.48 -0.33 -0.30 0.00 0.02 0.00 0.00 55.97 55.84 3gmr s LYS 3 Cb -0.17 -1.06 -0.07 0.00 -0.52 0.00 0.00 37.83 36.01 3gmr s LYS 3 CO 0.22 0.08 1.07 0.99 -0.92 0.00 0.00 175.35 176.80 3gmr s THR 4 N 0.36 4.03 0.38 2.17 2.01 -1.25 -1.82 115.64 121.52 3gmr s THR 4 Ca -0.07 1.72 -0.26 0.00 0.31 0.00 0.00 61.69 63.40 3gmr s THR 4 Cb -0.11 -4.10 -0.09 0.00 0.01 0.00 0.00 72.50 68.21 3gmr s THR 4 CO 0.01 0.28 1.14 -2.16 -0.69 0.00 0.00 174.62 173.20 3gmr s PRO 5 N -0.21 4.17 -0.04 4.92 0.04 -1.26 -4.46 135.00 138.15 3gmr s PRO 5 Ca 0.49 1.78 -0.01 0.00 0.04 0.00 0.00 61.00 63.30 3gmr s PRO 5 Cb -0.28 -2.73 -0.04 0.00 0.04 0.00 0.00 34.50 31.49 3gmr s PRO 5 CO 0.33 -0.21 0.04 -0.65 0.04 0.00 0.00 177.00 176.55 3gmr s GLN 6 N -2.20 2.99 -0.10 4.56 -1.52 0.36 -4.93 119.66 118.81 3gmr s GLN 6 Ca 0.55 -0.46 0.01 0.00 -1.95 0.00 0.00 55.36 53.51 3gmr s GLN 6 Cb -0.29 -2.81 0.02 0.00 -0.22 0.00 0.00 33.01 29.71 3gmr s GLN 6 CO 0.37 0.67 -0.09 0.42 -0.25 0.00 0.00 175.29 176.41 3gmr s ILE 7 N -1.04 1.08 -0.05 1.08 1.01 -1.26 -0.94 121.20 121.08 3gmr s ILE 7 Ca 0.18 -0.37 0.05 0.00 0.00 0.00 0.00 60.65 60.52 3gmr s ILE 7 Cb -0.12 -1.06 -0.01 0.00 0.01 0.00 0.00 42.46 41.29 3gmr s ILE 7 CO 0.08 0.37 -0.22 -1.10 0.00 0.00 0.00 174.94 174.07 3gmr s GLN 8 N 1.32 2.17 -0.09 2.79 -0.21 -0.48 -4.97 119.66 120.20 3gmr s GLN 8 Ca -0.02 -0.78 0.02 0.00 0.02 0.00 0.00 55.36 54.61 3gmr s GLN 8 Cb -0.14 -1.88 0.01 0.00 1.00 0.00 0.00 33.01 32.01 3gmr s GLN 8 CO -0.04 0.34 -0.16 0.08 -2.12 0.00 0.00 175.29 173.38 3gmr s VAL 9 N -0.12 1.51 0.08 1.09 1.01 -1.26 -1.32 120.40 121.38 3gmr s VAL 9 Ca -0.02 -0.67 -0.20 0.00 0.00 0.00 0.00 61.98 61.09 3gmr s VAL 9 Cb -0.12 -1.35 0.04 0.00 0.00 0.00 0.00 36.38 34.95 3gmr s VAL 9 CO 0.03 0.44 0.46 -0.72 0.00 0.00 0.00 175.10 175.31 3gmr s TYR 10 N 0.73 -0.33 0.13 5.22 1.13 -0.57 -4.76 117.35 118.90 3gmr s TYR 10 Ca -0.12 0.24 -0.05 0.00 -1.41 0.00 0.00 57.07 55.73 3gmr s TYR 10 Cb -0.16 0.30 -0.05 0.00 -1.10 0.00 0.00 41.96 40.95 3gmr s TYR 10 CO 0.03 -0.66 0.36 -1.54 -2.51 0.00 0.00 175.55 171.23 3gmr s SER 11 N -2.26 6.49 0.18 -0.18 1.04 -1.26 0.10 113.70 117.80 3gmr s SER 11 Ca -0.03 0.58 -0.02 0.00 0.48 0.00 0.00 55.95 56.97 3gmr s SER 11 Cb -0.00 -2.09 0.07 0.00 0.10 0.00 0.00 66.02 64.10 3gmr s SER 11 CO -0.06 0.08 1.45 -0.09 0.98 0.00 0.00 173.24 175.60 3gmr h ARG 12 N 2.96 0.43 -5.89 4.02 9.65 -1.13 -3.46 114.38 120.96 3gmr h ARG 12 Ca -0.46 -0.33 -0.57 0.00 -1.10 0.00 0.00 59.98 57.51 3gmr h ARG 12 Cb 1.17 0.06 -0.14 0.00 -1.39 0.00 0.00 29.97 29.67 3gmr h ARG 12 CO 0.72 0.96 -0.71 -1.01 2.80 0.00 0.00 179.97 182.74 3gmr s HIS 13 N -3.69 2.19 0.31 2.20 3.76 -1.26 -5.04 115.29 113.77 3gmr s HIS 13 Ca -0.06 -0.50 -0.30 0.00 -0.15 0.00 0.00 55.06 54.06 3gmr s HIS 13 Cb 0.11 -1.13 -0.12 0.00 1.11 0.00 0.00 32.58 32.55 3gmr s HIS 13 CO 0.84 0.54 1.55 -2.30 -0.85 0.00 0.00 174.74 174.52 3gmr n PRO 14 N -0.65 2.63 -2.56 8.40 -0.02 -1.26 -4.89 135.00 136.65 3gmr n PRO 14 Ca -0.05 0.93 -0.41 0.00 -2.02 0.00 0.00 63.50 61.95 3gmr n PRO 14 Cb 0.62 -2.69 -0.04 0.00 -0.02 0.00 0.00 33.50 31.37 3gmr n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 3gmr s PRO 15 N -0.88 4.59 -0.05 0.52 0.04 -1.26 -5.03 135.00 132.94 3gmr s PRO 15 Ca 0.62 1.65 -0.01 0.00 0.04 0.00 0.00 61.00 63.29 3gmr s PRO 15 Cb -0.50 -3.32 0.03 0.00 0.04 0.00 0.00 34.50 30.75 3gmr s PRO 15 CO 0.52 0.06 0.02 -2.00 0.04 0.00 0.00 177.00 175.64 3gmr s GLU 16 N -0.02 0.24 0.24 4.56 2.12 -1.26 -5.11 118.70 119.47 3gmr s GLU 16 Ca 0.50 0.20 -0.31 0.00 0.36 0.00 0.00 54.97 55.72 3gmr s GLU 16 Cb -0.28 -0.63 -0.13 0.00 0.26 0.00 0.00 34.13 33.36 3gmr s GLU 16 CO 0.33 -0.26 1.54 0.09 -0.54 0.00 0.00 175.26 176.41 3gmr n ASN 17 N 4.87 3.32 0.00 -1.70 3.02 -1.26 -1.23 115.26 122.27 3gmr n ASN 17 Ca -0.12 1.12 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 3gmr n ASN 17 Cb 0.50 -1.50 0.00 0.00 -0.61 0.00 0.00 39.78 38.17 3gmr n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gmr n GLY 18 N 2.59 2.09 3.53 7.41 0.00 -0.03 -5.00 105.19 115.78 3gmr n GLY 18 Ca 0.12 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.79 3gmr n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3gmr s LYS 19 N -0.60 3.78 0.53 1.61 2.20 -0.37 -4.97 119.74 121.92 3gmr s LYS 19 Ca 0.00 -0.43 -0.22 0.00 -0.36 0.00 0.00 55.97 54.96 3gmr s LYS 19 Cb 0.00 -3.25 -0.06 0.00 -1.51 0.00 0.00 37.83 33.01 3gmr s LYS 19 CO 0.00 0.03 1.25 -2.30 -0.36 0.00 0.00 175.35 173.97 3gmr n PRO 20 N 4.26 1.56 -1.29 4.03 -0.02 -1.26 -4.27 135.00 138.02 3gmr n PRO 20 Ca -0.16 0.57 0.00 0.00 -2.02 0.00 0.00 63.50 61.89 3gmr n PRO 20 Cb 0.52 -2.43 0.00 0.00 -0.02 0.00 0.00 33.50 31.57 3gmr n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 3gmr n ASN 21 N -0.65 0.00 -3.98 2.55 2.85 0.36 -4.96 115.26 111.43 3gmr n ASN 21 Ca 0.10 -0.94 -0.22 0.00 -0.11 0.00 0.00 54.58 53.40 3gmr n ASN 21 Cb 0.44 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.30 3gmr n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3gmr s ILE 22 N -2.62 0.90 -0.18 -1.44 1.01 -1.26 -1.07 121.20 116.54 3gmr s ILE 22 Ca 0.00 -0.36 -0.06 0.00 0.00 0.00 0.00 60.65 60.23 3gmr s ILE 22 Cb 0.00 -0.84 -0.03 0.00 0.01 0.00 0.00 42.46 41.60 3gmr s ILE 22 CO 0.00 0.30 0.03 -0.22 0.00 0.00 0.00 174.94 175.04 3gmr s LEU 23 N 0.63 3.56 -0.01 2.97 2.96 0.04 -0.43 118.68 128.39 3gmr s LEU 23 Ca -0.12 -0.03 -0.00 0.00 -0.22 0.00 0.00 54.13 53.76 3gmr s LEU 23 Cb -0.14 -1.89 -0.04 0.00 0.50 0.00 0.00 46.19 44.62 3gmr s LEU 23 CO 0.02 0.15 0.05 0.20 -1.32 0.00 0.00 176.35 175.45 3gmr s ASN 24 N 0.52 5.49 -0.22 3.68 0.01 0.11 -1.66 114.94 122.87 3gmr s ASN 24 Ca 0.01 0.11 -0.01 0.00 -0.71 0.00 0.00 52.86 52.26 3gmr s ASN 24 Cb -0.13 -1.54 0.06 0.00 0.41 0.00 0.00 41.25 40.05 3gmr s ASN 24 CO 0.02 0.29 -0.00 0.00 -1.51 0.00 0.00 177.10 175.89 3gmr s TYR 26 N 1.61 3.13 -0.16 0.00 5.04 -0.43 -0.26 117.35 126.27 3gmr s TYR 26 Ca -0.03 -0.25 0.00 0.00 -2.44 0.00 0.00 57.07 54.36 3gmr s TYR 26 Cb -0.18 -2.27 0.00 0.00 0.35 0.00 0.00 41.96 39.87 3gmr s TYR 26 CO -0.08 -0.28 -0.16 0.08 -1.34 0.00 0.00 175.55 173.77 3gmr s VAL 27 N 1.58 2.51 0.18 3.14 1.01 -0.31 -1.38 120.40 127.13 3gmr s VAL 27 Ca 0.06 -0.81 0.00 0.00 0.00 0.00 0.00 61.98 61.23 3gmr s VAL 27 Cb -0.15 -2.06 -0.04 0.00 0.00 0.00 0.00 36.38 34.13 3gmr s VAL 27 CO 0.05 0.52 0.06 0.42 0.00 0.00 0.00 175.10 176.16 3gmr s THR 28 N 0.96 0.32 -0.81 3.92 -4.23 -0.12 -0.82 115.64 114.86 3gmr s THR 28 Ca -0.03 -1.96 0.00 0.00 -1.18 0.00 0.00 61.69 58.52 3gmr s THR 28 Cb -0.15 -2.27 0.00 0.00 1.34 0.00 0.00 72.50 71.42 3gmr s THR 28 CO -0.03 -0.29 0.00 0.00 -0.54 0.00 0.00 174.62 173.76 3gmr n GLN 29 N -0.24 -0.75 -4.32 3.99 1.13 -0.72 -0.49 117.38 115.98 3gmr n GLN 29 Ca -0.03 0.46 -0.25 0.00 -1.94 0.00 0.00 57.00 55.25 3gmr n GLN 29 Cb 0.65 -4.48 -0.08 0.00 0.11 0.00 0.00 30.24 26.43 3gmr n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 3gmr s PHE 30 N -2.47 2.61 -0.28 1.08 -0.71 -1.21 -3.96 117.98 113.04 3gmr s PHE 30 Ca 0.00 -0.24 -0.22 0.00 -1.04 0.00 0.00 56.93 55.43 3gmr s PHE 30 Cb 0.00 -1.20 0.09 0.00 -1.21 0.00 0.00 43.02 40.70 3gmr s PHE 30 CO 0.00 0.59 0.81 -1.58 -1.34 0.00 0.00 175.22 173.70 3gmr s HIS 31 N -2.11 -0.75 0.97 3.49 2.46 -0.76 -1.70 115.29 116.90 3gmr s HIS 31 Ca 0.29 1.72 -0.17 0.00 0.47 0.00 0.00 55.06 57.37 3gmr s HIS 31 Cb -0.07 0.37 0.22 0.00 -0.13 0.00 0.00 32.58 32.97 3gmr s HIS 31 CO 0.17 -0.36 1.30 -0.35 -2.47 0.00 0.00 174.74 173.03 3gmr n PRO 32 N 2.98 -1.35 0.17 2.88 -0.04 -1.26 -0.84 135.00 137.54 3gmr n PRO 32 Ca -0.15 -2.01 0.13 0.00 -0.04 0.00 0.00 63.50 61.43 3gmr n PRO 32 Cb 0.56 -1.36 0.38 0.00 -0.04 0.00 0.00 33.50 33.04 3gmr n PRO 32 CO 0.00 0.00 0.00 -1.00 -0.04 0.00 0.00 175.50 174.46 3gmr h PRO 33 N 0.00 0.00 -6.72 0.54 0.13 -2.00 -3.44 132.00 120.51 3gmr h PRO 33 Ca -0.42 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.18 3gmr h PRO 33 Cb 1.17 0.00 0.06 0.00 0.13 0.00 0.00 31.00 32.35 3gmr h PRO 33 CO 0.30 0.00 0.79 -1.58 -0.23 0.00 0.00 178.00 177.28 3gmr s HIS 34 N -3.23 3.01 -0.04 1.56 2.46 -1.26 -4.98 115.29 112.81 3gmr s HIS 34 Ca 0.07 0.92 -0.29 0.00 0.47 0.00 0.00 55.06 56.24 3gmr s HIS 34 Cb 0.09 -3.86 0.09 0.00 -0.13 0.00 0.00 32.58 28.77 3gmr s HIS 34 CO 0.58 -2.89 0.79 -1.50 -2.47 0.00 0.00 174.74 169.25 3gmr s ILE 35 N 0.25 0.00 -0.13 0.89 2.07 -1.26 -4.65 121.20 118.37 3gmr s ILE 35 Ca 0.62 0.00 0.01 0.00 -1.41 0.00 0.00 60.65 59.86 3gmr s ILE 35 Cb -0.43 -1.00 0.02 0.00 0.13 0.00 0.00 42.46 41.18 3gmr s ILE 35 CO 0.41 0.00 -0.13 -0.70 -1.91 0.00 0.00 174.94 172.61 3gmr s GLU 36 N -1.96 2.05 -0.12 3.50 2.12 -0.68 -5.00 118.70 118.61 3gmr s GLU 36 Ca -0.03 -0.47 0.02 0.00 0.36 0.00 0.00 54.97 54.84 3gmr s GLU 36 Cb -0.00 -1.89 -0.00 0.00 0.26 0.00 0.00 34.13 32.49 3gmr s GLU 36 CO 0.00 -0.19 -0.19 0.42 -0.54 0.00 0.00 175.26 174.76 3gmr s ILE 37 N 1.40 2.48 0.03 -3.70 1.01 -1.26 -0.20 121.20 120.97 3gmr s ILE 37 Ca 0.02 -0.86 0.06 0.00 0.00 0.00 0.00 60.65 59.87 3gmr s ILE 37 Cb -0.13 -2.01 -0.02 0.00 0.01 0.00 0.00 42.46 40.31 3gmr s ILE 37 CO -0.07 0.54 -0.19 -1.10 0.00 0.00 0.00 174.94 174.12 3gmr s GLN 38 N 0.48 1.31 0.01 2.79 -0.21 0.19 -4.98 119.66 119.25 3gmr s GLN 38 Ca -0.13 -0.85 0.01 0.00 0.02 0.00 0.00 55.36 54.41 3gmr s GLN 38 Cb -0.17 -1.37 -0.04 0.00 1.00 0.00 0.00 33.01 32.43 3gmr s GLN 38 CO 0.05 0.35 0.04 -1.64 -2.12 0.00 0.00 175.29 171.98 3gmr s MET 39 N -1.05 2.90 0.04 2.91 -1.94 -1.26 -0.53 119.30 120.37 3gmr s MET 39 Ca 0.06 -0.58 0.05 0.00 -1.71 0.00 0.00 55.69 53.50 3gmr s MET 39 Cb -0.08 -2.75 -0.02 0.00 2.01 0.00 0.00 34.83 33.99 3gmr s MET 39 CO 0.01 0.62 -0.13 -0.51 -0.01 0.00 0.00 175.02 175.00 3gmr s LEU 40 N -1.77 2.18 -0.15 -0.03 1.43 0.22 -0.60 118.68 119.96 3gmr s LEU 40 Ca 0.22 -0.47 0.00 0.00 -1.03 0.00 0.00 54.13 52.86 3gmr s LEU 40 Cb -0.12 -0.54 0.03 0.00 0.03 0.00 0.00 46.19 45.59 3gmr s LEU 40 CO 0.14 0.00 -0.10 -0.75 0.23 0.00 0.00 176.35 175.87 3gmr s LYS 41 N -1.20 1.88 -1.35 1.70 2.20 -0.36 -1.47 119.74 121.14 3gmr s LYS 41 Ca 0.00 -0.53 -0.08 0.00 -0.36 0.00 0.00 55.97 55.00 3gmr s LYS 41 Cb -0.08 -2.03 0.05 0.00 -1.51 0.00 0.00 37.83 34.27 3gmr s LYS 41 CO 0.01 -0.32 0.51 0.09 -0.36 0.00 0.00 175.35 175.28 3gmr n ASN 42 N 4.82 -4.41 0.00 1.43 3.02 0.42 -1.34 115.26 119.20 3gmr n ASN 42 Ca -0.14 -0.35 0.00 0.00 -0.03 0.00 0.00 54.58 54.06 3gmr n ASN 42 Cb 0.49 -3.62 0.00 0.00 -0.61 0.00 0.00 39.78 36.04 3gmr n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gmr n GLY 43 N -1.27 1.24 3.79 7.41 0.00 -1.26 -5.03 105.19 110.08 3gmr n GLY 43 Ca -0.05 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.62 3gmr n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3gmr s LYS 44 N -0.10 3.20 0.16 1.61 1.02 -0.45 -5.02 119.74 120.15 3gmr s LYS 44 Ca 0.00 -0.30 -0.32 0.00 0.02 0.00 0.00 55.97 55.37 3gmr s LYS 44 Cb 0.00 -2.98 -0.11 0.00 -0.52 0.00 0.00 37.83 34.22 3gmr s LYS 44 CO 0.00 0.73 1.78 1.17 -0.92 0.00 0.00 175.35 178.10 3gmr n LYS 45 N 1.89 2.73 -2.69 1.68 4.81 -1.26 -1.22 118.16 124.10 3gmr n LYS 45 Ca -0.18 0.99 -0.43 0.00 -0.87 0.00 0.00 58.31 57.82 3gmr n LYS 45 Cb 0.54 -2.86 -0.02 0.00 0.02 0.00 0.00 35.03 32.71 3gmr n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 3gmr s ILE 46 N 2.01 4.73 0.24 3.15 1.01 0.23 -4.86 121.20 127.72 3gmr s ILE 46 Ca 0.79 2.01 0.05 0.00 0.00 0.00 0.00 60.65 63.50 3gmr s ILE 46 Cb -0.51 -4.30 -0.04 0.00 0.01 0.00 0.00 42.46 37.62 3gmr s ILE 46 CO 0.36 -0.10 1.57 1.55 0.00 0.00 0.00 174.94 178.32 3gmr h PRO 47 N 7.31 0.23 -0.90 2.79 0.13 -1.92 -3.37 132.00 136.27 3gmr h PRO 47 Ca -0.24 -0.15 -0.55 0.00 -0.87 0.00 0.00 66.00 64.18 3gmr h PRO 47 Cb 1.10 0.02 -0.29 0.00 0.13 0.00 0.00 31.00 31.96 3gmr h PRO 47 CO 0.92 0.76 0.53 1.63 -0.23 0.00 0.00 178.00 181.61 3gmr n LYS 48 N -3.88 2.50 -1.70 0.86 5.02 -1.26 -4.99 118.16 114.72 3gmr n LYS 48 Ca -0.02 -3.26 -0.43 0.00 -2.02 0.00 0.00 58.31 52.59 3gmr n LYS 48 Cb 0.61 -2.19 -0.03 0.00 -0.02 0.00 0.00 35.03 33.40 3gmr n LYS 48 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3gmr n VAL 49 N -1.01 0.27 -3.79 -0.18 0.31 -1.26 -4.96 118.33 107.70 3gmr n VAL 49 Ca 0.57 -0.05 -0.36 0.00 -0.01 0.00 0.00 64.34 64.49 3gmr n VAL 49 Cb 1.10 -2.06 -0.06 0.00 -0.91 0.00 0.00 33.84 31.91 3gmr n VAL 49 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 3gmr s GLU 50 N 2.30 3.55 0.01 5.55 0.41 -0.53 -4.92 118.70 125.08 3gmr s GLU 50 Ca 0.80 -0.06 0.08 0.00 -0.41 0.00 0.00 54.97 55.38 3gmr s GLU 50 Cb -0.50 -3.15 -0.02 0.00 -1.78 0.00 0.00 34.13 28.68 3gmr s GLU 50 CO 0.36 0.71 -0.24 -1.64 -0.49 0.00 0.00 175.26 173.97 3gmr s MET 51 N -1.38 1.77 1.04 1.61 -1.94 -1.26 -0.71 119.30 118.42 3gmr s MET 51 Ca 0.22 -0.94 -0.12 0.00 -1.71 0.00 0.00 55.69 53.14 3gmr s MET 51 Cb -0.13 -1.81 0.21 0.00 2.01 0.00 0.00 34.83 35.11 3gmr s MET 51 CO 0.11 0.48 1.07 -1.54 -0.01 0.00 0.00 175.02 175.13 3gmr s SER 52 N -0.88 2.15 0.30 3.03 1.04 -0.21 -5.00 113.70 114.13 3gmr s SER 52 Ca 0.09 1.38 -0.29 0.00 0.48 0.00 0.00 55.95 57.62 3gmr s SER 52 Cb -0.09 -2.08 -0.10 0.00 0.10 0.00 0.00 66.02 63.85 3gmr s SER 52 CO 0.00 -3.46 1.29 -1.81 0.98 0.00 0.00 173.24 170.24 3gmr s ASP 53 N -3.09 6.85 0.37 7.02 1.01 -1.26 -4.73 116.67 122.83 3gmr s ASP 53 Ca 0.66 2.59 -0.27 0.00 0.71 0.00 0.00 52.55 56.24 3gmr s ASP 53 Cb -0.21 -2.64 -0.10 0.00 1.01 0.00 0.00 42.92 40.99 3gmr s ASP 53 CO 0.60 -0.49 1.31 -0.32 0.21 0.00 0.00 175.17 176.48 3gmr s MET 54 N -1.43 4.17 0.00 8.23 1.75 -1.26 -4.81 119.30 125.95 3gmr s MET 54 Ca 0.50 2.20 0.00 0.00 -1.25 0.00 0.00 55.69 57.14 3gmr s MET 54 Cb -0.38 -2.92 0.00 0.00 2.84 0.00 0.00 34.83 34.37 3gmr s MET 54 CO 0.49 -0.34 0.00 0.45 -0.65 0.00 0.00 175.02 174.96 3gmr n SER 55 N 0.47 0.21 -3.96 1.11 2.88 -0.70 -5.00 113.62 108.61 3gmr n SER 55 Ca 0.02 -0.40 -0.09 0.00 -1.33 0.00 0.00 58.87 57.07 3gmr n SER 55 Cb 0.42 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.81 3gmr n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3gmr s PHE 56 N -1.23 0.38 0.70 0.66 -0.12 -1.26 -1.35 117.98 115.75 3gmr s PHE 56 Ca 0.00 -0.80 -0.01 0.00 -0.05 0.00 0.00 56.93 56.06 3gmr s PHE 56 Cb 0.00 -0.17 0.11 0.00 -0.63 0.00 0.00 43.02 42.33 3gmr s PHE 56 CO 0.00 -0.57 0.97 -1.12 -0.05 0.00 0.00 175.22 174.45 3gmr s SER 57 N -2.93 4.51 0.43 1.98 0.01 0.26 -4.93 113.70 113.04 3gmr s SER 57 Ca 0.12 -0.23 0.14 0.00 1.31 0.00 0.00 55.95 57.29 3gmr s SER 57 Cb 0.05 -0.25 1.02 0.00 0.21 0.00 0.00 66.02 67.06 3gmr s SER 57 CO -0.06 -1.74 1.97 0.11 0.41 0.00 0.00 173.24 173.93 3gmr h LYS 58 N -0.46 0.41 -0.10 12.44 1.57 -2.02 0.54 116.57 128.95 3gmr h LYS 58 Ca -0.38 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.37 3gmr h LYS 58 Cb 1.27 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.49 3gmr h LYS 58 CO 0.44 0.27 0.00 -0.40 -0.57 0.00 0.00 179.45 179.18 3gmr n ASP 59 N -4.47 0.62 0.00 0.86 5.75 -1.26 -4.89 116.55 113.17 3gmr n ASP 59 Ca 0.10 -1.83 0.00 0.00 -0.01 0.00 0.00 54.79 53.06 3gmr n ASP 59 Cb 0.39 -0.07 0.00 0.00 -1.03 0.00 0.00 41.12 40.41 3gmr n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3gmr n TRP 60 N -0.24 0.00 -2.83 2.11 7.02 0.18 -5.02 117.44 118.66 3gmr n TRP 60 Ca 0.08 0.00 -0.33 0.00 -1.02 0.00 0.00 57.50 56.23 3gmr n TRP 60 Cb 0.12 0.00 -0.07 0.00 -2.42 0.00 0.00 31.31 28.94 3gmr n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3gmr s SER 61 N -3.38 6.92 0.46 -0.99 1.04 -1.26 -4.65 113.70 111.84 3gmr s SER 61 Ca 0.00 1.66 -0.08 0.00 0.48 0.00 0.00 55.95 58.01 3gmr s SER 61 Cb 0.00 -2.53 -0.05 0.00 0.10 0.00 0.00 66.02 63.55 3gmr s SER 61 CO 0.00 -0.35 0.80 -0.36 0.98 0.00 0.00 173.24 174.31 3gmr s PHE 62 N -2.18 3.53 0.09 5.02 0.40 -0.69 -0.57 117.98 123.59 3gmr s PHE 62 Ca 0.61 0.95 -0.08 0.00 -0.60 0.00 0.00 56.93 57.81 3gmr s PHE 62 Cb -0.09 -2.39 -0.00 0.00 0.51 0.00 0.00 43.02 41.04 3gmr s PHE 62 CO 0.14 -0.25 0.18 1.52 0.70 0.00 0.00 175.22 177.51 3gmr s TYR 63 N -2.63 0.19 -0.10 0.36 -0.85 -0.46 -1.76 117.35 112.10 3gmr s TYR 63 Ca 0.50 -0.62 -0.26 0.00 -0.52 0.00 0.00 57.07 56.16 3gmr s TYR 63 Cb -0.10 -0.08 0.06 0.00 0.38 0.00 0.00 41.96 42.22 3gmr s TYR 63 CO 0.40 -0.54 0.61 -1.50 -1.52 0.00 0.00 175.55 173.00 3gmr s ILE 64 N -3.87 0.01 -0.16 -3.49 2.07 -0.00 -1.73 121.20 114.03 3gmr s ILE 64 Ca 0.06 -0.07 -0.03 0.00 -1.41 0.00 0.00 60.65 59.20 3gmr s ILE 64 Cb 0.05 -0.91 -0.02 0.00 0.13 0.00 0.00 42.46 41.71 3gmr s ILE 64 CO -0.10 -0.04 -0.07 -0.22 -1.91 0.00 0.00 174.94 172.60 3gmr s LEU 65 N -0.75 3.05 0.14 8.50 2.96 -1.26 -1.17 118.68 130.15 3gmr s LEU 65 Ca -0.08 -0.22 0.07 0.00 -0.22 0.00 0.00 54.13 53.68 3gmr s LEU 65 Cb -0.02 -1.73 -0.04 0.00 0.50 0.00 0.00 46.19 44.90 3gmr s LEU 65 CO 0.06 0.15 -0.06 0.00 -1.32 0.00 0.00 176.35 175.19 3gmr s ALA 66 N 0.49 3.07 0.14 5.97 0.00 0.64 -1.04 121.76 131.03 3gmr s ALA 66 Ca -0.05 -1.33 -0.17 0.00 0.00 0.00 0.00 51.96 50.41 3gmr s ALA 66 Cb -0.15 -0.92 0.04 0.00 0.00 0.00 0.00 23.12 22.09 3gmr s ALA 66 CO 0.03 0.55 0.44 -3.38 0.00 0.00 0.00 175.76 173.40 3gmr s HIS 67 N -1.52 -0.20 -0.01 0.00 -3.43 0.11 -0.63 115.29 109.62 3gmr s HIS 67 Ca 0.25 -0.12 -0.21 0.00 -0.80 0.00 0.00 55.06 54.18 3gmr s HIS 67 Cb -0.10 0.30 0.04 0.00 -1.43 0.00 0.00 32.58 31.39 3gmr s HIS 67 CO 0.16 -0.76 0.45 -0.08 -2.00 0.00 0.00 174.74 172.51 3gmr s THR 68 N -3.82 0.04 0.48 -5.38 -1.32 -0.67 -1.46 115.64 103.52 3gmr s THR 68 Ca 0.04 -0.32 -0.23 0.00 -1.21 0.00 0.00 61.69 59.98 3gmr s THR 68 Cb 0.01 -0.80 -0.07 0.00 -1.51 0.00 0.00 72.50 70.13 3gmr s THR 68 CO -0.10 -0.17 1.26 -1.61 -2.21 0.00 0.00 174.62 171.79 3gmr s GLU 69 N -1.51 3.55 0.09 7.08 2.02 -1.26 -0.78 118.70 127.88 3gmr s GLU 69 Ca -0.11 2.02 -0.24 0.00 0.02 0.00 0.00 54.97 56.65 3gmr s GLU 69 Cb -0.03 -2.40 0.06 0.00 0.10 0.00 0.00 34.13 31.86 3gmr s GLU 69 CO 0.05 -0.79 0.59 -0.59 0.02 0.00 0.00 175.26 174.53 3gmr s PHE 70 N -1.41 -0.52 -0.29 1.61 -0.71 -0.23 -4.82 117.98 111.61 3gmr s PHE 70 Ca 0.66 0.52 0.03 0.00 -1.04 0.00 0.00 56.93 57.09 3gmr s PHE 70 Cb -0.35 0.46 0.08 0.00 -1.21 0.00 0.00 43.02 42.00 3gmr s PHE 70 CO 0.42 -0.74 -0.02 0.99 -1.34 0.00 0.00 175.22 174.53 3gmr s THR 71 N -2.88 2.03 0.55 -4.49 2.01 -1.26 0.14 115.64 111.72 3gmr s THR 71 Ca -0.03 -1.84 -0.20 0.00 0.31 0.00 0.00 61.69 59.92 3gmr s THR 71 Cb -0.01 -2.33 -0.05 0.00 0.01 0.00 0.00 72.50 70.13 3gmr s THR 71 CO -0.05 -0.31 1.19 -2.16 -0.69 0.00 0.00 174.62 172.60 3gmr s PRO 72 N 1.10 3.26 0.36 4.92 0.04 -1.26 -4.76 135.00 138.65 3gmr s PRO 72 Ca 0.01 1.80 0.05 0.00 0.04 0.00 0.00 61.00 62.91 3gmr s PRO 72 Cb -0.19 -2.09 -0.03 0.00 0.04 0.00 0.00 34.50 32.23 3gmr s PRO 72 CO -0.08 -0.97 0.21 0.95 0.04 0.00 0.00 177.00 177.16 3gmr s THR 73 N -1.59 0.23 0.30 1.26 -4.23 -1.26 -0.85 115.64 109.49 3gmr s THR 73 Ca 0.73 -2.00 0.20 0.00 -1.18 0.00 0.00 61.69 59.43 3gmr s THR 73 Cb -0.29 -2.43 0.18 0.00 1.34 0.00 0.00 72.50 71.29 3gmr s THR 73 CO 0.33 0.00 1.87 -0.33 -0.54 0.00 0.00 174.62 175.95 3gmr h GLU 74 N 2.02 0.00 -0.00 3.99 5.08 -1.97 -3.31 114.58 120.38 3gmr h GLU 74 Ca -0.30 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.06 3gmr h GLU 74 Cb 1.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.50 3gmr h GLU 74 CO 0.45 0.29 -0.21 0.25 -1.00 0.00 0.00 179.01 178.78 3gmr n THR 75 N -3.72 0.00 -2.85 1.13 -2.24 -1.26 -5.01 114.28 100.33 3gmr n THR 75 Ca -0.01 -0.39 -0.40 0.00 -2.27 0.00 0.00 64.05 60.98 3gmr n THR 75 Cb 0.39 1.03 -0.06 0.00 -2.10 0.00 0.00 70.33 69.59 3gmr n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3gmr s ASP 76 N -1.33 7.53 0.14 3.42 1.01 -1.25 -5.05 116.67 121.14 3gmr s ASP 76 Ca 0.03 1.81 0.06 0.00 0.71 0.00 0.00 52.55 55.17 3gmr s ASP 76 Cb 0.05 -2.56 -0.04 0.00 1.01 0.00 0.00 42.92 41.37 3gmr s ASP 76 CO 0.20 0.17 -0.02 0.42 0.21 0.00 0.00 175.17 176.16 3gmr s THR 77 N -1.10 3.76 0.05 -1.27 -4.23 -1.26 -4.71 115.64 106.89 3gmr s THR 77 Ca 0.39 -1.26 0.03 0.00 -1.18 0.00 0.00 61.69 59.68 3gmr s THR 77 Cb -0.25 -2.84 -0.03 0.00 1.34 0.00 0.00 72.50 70.73 3gmr s THR 77 CO 0.29 0.00 -0.10 -0.31 -0.54 0.00 0.00 174.62 173.97 3gmr s TYR 78 N -1.51 0.85 0.20 3.99 1.51 -1.26 -0.43 117.35 120.69 3gmr s TYR 78 Ca 0.26 -0.49 -0.15 0.00 -1.01 0.00 0.00 57.07 55.68 3gmr s TYR 78 Cb -0.10 -0.49 0.02 0.00 -0.11 0.00 0.00 41.96 41.27 3gmr s TYR 78 CO 0.18 -0.04 0.48 0.00 -1.11 0.00 0.00 175.55 175.06 3gmr s ALA 79 N -1.35 -0.69 -0.05 3.71 0.00 -0.54 -0.95 121.76 121.90 3gmr s ALA 79 Ca -0.07 -0.43 0.04 0.00 0.00 0.00 0.00 51.96 51.50 3gmr s ALA 79 Cb -0.10 0.87 -0.00 0.00 0.00 0.00 0.00 23.12 23.89 3gmr s ALA 79 CO 0.01 -0.79 -0.16 0.00 0.00 0.00 0.00 175.76 174.82 3gmr s ARG 81 N 0.11 1.43 -0.06 0.00 3.52 0.31 -0.90 118.95 123.37 3gmr s ARG 81 Ca -0.05 -0.45 0.02 0.00 -0.13 0.00 0.00 55.73 55.12 3gmr s ARG 81 Cb -0.12 -1.26 0.01 0.00 -1.56 0.00 0.00 34.95 32.02 3gmr s ARG 81 CO 0.02 0.15 -0.12 0.08 -0.81 0.00 0.00 175.30 174.62 3gmr s VAL 82 N 0.22 1.11 -0.07 7.11 1.01 0.41 -0.64 120.40 129.56 3gmr s VAL 82 Ca -0.06 -0.48 0.02 0.00 0.00 0.00 0.00 61.98 61.47 3gmr s VAL 82 Cb -0.11 -1.01 -0.03 0.00 0.00 0.00 0.00 36.38 35.23 3gmr s VAL 82 CO 0.02 0.35 -0.11 -0.54 0.00 0.00 0.00 175.10 174.81 3gmr s LYS 83 N 0.58 2.73 -0.09 2.72 1.02 0.72 -1.07 119.74 126.35 3gmr s LYS 83 Ca -0.13 -0.63 -0.27 0.00 0.02 0.00 0.00 55.97 54.96 3gmr s LYS 83 Cb -0.15 -2.50 0.06 0.00 -0.52 0.00 0.00 37.83 34.72 3gmr s LYS 83 CO 0.03 0.58 0.62 -1.58 -0.92 0.00 0.00 175.35 174.09 3gmr s HIS 84 N -0.60 -0.61 -0.04 3.18 2.46 -1.26 -1.68 115.29 116.73 3gmr s HIS 84 Ca 0.09 1.14 0.29 0.00 0.47 0.00 0.00 55.06 57.05 3gmr s HIS 84 Cb -0.11 0.33 1.42 0.00 -0.13 0.00 0.00 32.58 34.09 3gmr s HIS 84 CO 0.01 -0.52 1.87 0.00 -2.47 0.00 0.00 174.74 173.63 3gmr h ALA 85 N 3.56 1.00 0.00 1.58 0.00 -1.94 -1.20 119.26 122.26 3gmr h ALA 85 Ca -0.28 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.63 3gmr h ALA 85 Cb 1.15 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.94 3gmr h ALA 85 CO 0.33 0.00 0.00 -1.13 0.00 0.00 0.00 179.25 178.45 3gmr n SER 86 N -2.54 0.45 -3.98 0.00 3.41 -1.26 -4.71 113.62 104.99 3gmr n SER 86 Ca -0.01 0.58 -0.20 0.00 -0.26 0.00 0.00 58.87 58.98 3gmr n SER 86 Cb 0.13 -0.69 -0.16 0.00 -0.26 0.00 0.00 64.21 63.23 3gmr n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3gmr s MET 87 N -3.14 0.96 0.45 4.33 1.00 -0.45 -4.91 119.30 117.53 3gmr s MET 87 Ca 0.08 -0.27 0.24 0.00 0.00 0.00 0.00 55.69 55.73 3gmr s MET 87 Cb 0.12 -0.90 1.00 0.00 0.00 0.00 0.00 34.83 35.05 3gmr s MET 87 CO 0.44 0.08 1.87 0.00 0.00 0.00 0.00 175.02 177.40 3gmr h ALA 88 N 6.52 1.07 -4.12 3.03 0.00 -1.84 -3.42 119.26 120.51 3gmr h ALA 88 Ca -0.34 -0.21 -0.69 0.00 0.00 0.00 0.00 54.91 53.68 3gmr h ALA 88 Cb 1.17 -0.04 -0.24 0.00 0.00 0.00 0.00 17.79 18.68 3gmr h ALA 88 CO 0.49 0.28 -0.85 -1.21 0.00 0.00 0.00 179.25 177.95 3gmr s GLU 89 N -3.76 1.82 0.58 0.00 0.41 -1.26 -5.10 118.70 111.38 3gmr s GLU 89 Ca -0.00 -1.11 -0.20 0.00 -0.41 0.00 0.00 54.97 53.25 3gmr s GLU 89 Cb 0.11 -2.04 -0.05 0.00 -1.78 0.00 0.00 34.13 30.38 3gmr s GLU 89 CO 0.63 0.51 1.14 -0.35 -0.49 0.00 0.00 175.26 176.70 3gmr n PRO 90 N 1.53 1.21 -4.51 0.39 -0.04 -1.26 -4.84 135.00 127.48 3gmr n PRO 90 Ca -0.17 0.46 -0.33 0.00 -0.04 0.00 0.00 63.50 63.41 3gmr n PRO 90 Cb 0.52 -2.33 -0.13 0.00 -0.04 0.00 0.00 33.50 31.52 3gmr n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 3gmr s LYS 91 N -2.82 3.54 -0.10 0.54 2.20 -0.24 -4.92 119.74 117.95 3gmr s LYS 91 Ca 0.74 -0.59 0.04 0.00 -0.36 0.00 0.00 55.97 55.80 3gmr s LYS 91 Cb -0.42 -2.81 0.00 0.00 -1.51 0.00 0.00 37.83 33.08 3gmr s LYS 91 CO 0.47 0.20 -0.22 0.99 -0.36 0.00 0.00 175.35 176.43 3gmr s THR 92 N 0.44 1.95 -0.16 3.43 2.01 -1.26 -0.44 115.64 121.61 3gmr s THR 92 Ca -0.06 -0.95 0.01 0.00 0.31 0.00 0.00 61.69 60.99 3gmr s THR 92 Cb -0.15 -1.70 0.00 0.00 0.01 0.00 0.00 72.50 70.66 3gmr s THR 92 CO 0.04 0.54 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.64 3gmr s VAL 93 N 0.45 2.51 0.25 3.82 1.01 -0.08 -4.97 120.40 123.38 3gmr s VAL 93 Ca -0.17 -0.82 -0.22 0.00 0.00 0.00 0.00 61.98 60.77 3gmr s VAL 93 Cb -0.17 -2.05 -0.09 0.00 0.00 0.00 0.00 36.38 34.07 3gmr s VAL 93 CO 0.07 0.52 0.80 -0.31 0.00 0.00 0.00 175.10 176.18 3gmr s TYR 94 N 0.89 3.69 0.04 5.22 1.51 -1.26 -0.29 117.35 127.15 3gmr s TYR 94 Ca -0.04 1.54 -0.30 0.00 -1.01 0.00 0.00 57.07 57.26 3gmr s TYR 94 Cb -0.15 -2.73 -0.06 0.00 -0.11 0.00 0.00 41.96 38.90 3gmr s TYR 94 CO -0.02 0.31 1.43 -0.46 -1.11 0.00 0.00 175.55 175.71 3gmr s TRP 95 N -1.52 2.89 -0.24 2.71 -0.00 -0.12 -4.88 118.94 117.79 3gmr s TRP 95 Ca 0.45 0.79 0.00 0.00 -0.00 0.00 0.00 56.10 57.33 3gmr s TRP 95 Cb -0.18 -3.71 0.06 0.00 -0.00 0.00 0.00 33.47 29.65 3gmr s TRP 95 CO 0.22 -2.62 -0.02 0.34 -0.00 0.00 0.00 176.95 174.87 3gmr s ASP 96 N 1.76 3.74 0.50 5.86 3.68 -1.26 -4.71 116.67 126.23 3gmr s ASP 96 Ca 0.65 -1.19 0.17 0.00 2.13 0.00 0.00 52.55 54.31 3gmr s ASP 96 Cb -0.34 -1.07 1.21 0.00 -1.45 0.00 0.00 42.92 41.27 3gmr s ASP 96 CO 0.28 -0.27 2.09 0.08 0.13 0.00 0.00 175.17 177.49 3gmr h ARG 97 N 8.00 0.00 0.00 4.34 0.11 -1.96 -1.16 114.38 123.71 3gmr h ARG 97 Ca -0.17 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 59.90 3gmr h ARG 97 Cb 1.07 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 32.15 3gmr h ARG 97 CO 0.41 0.08 -0.07 -0.44 0.10 0.00 0.00 179.97 180.04 3gmr h ASP 98 N 0.00 0.00 -0.02 0.08 3.32 -2.03 -3.51 116.42 114.26 3gmr h ASP 98 Ca -0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 3gmr h ASP 98 Cb 0.14 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.69 3gmr h ASP 98 CO 0.01 0.07 0.00 0.23 -1.72 0.00 0.00 179.24 177.83