#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gmq s GLN 2 N 0.00 4.12 -0.05 9.51 -0.21 -1.26 -4.80 119.66 126.97 3gmq s GLN 2 Ca 0.00 1.26 0.02 0.00 0.02 0.00 0.00 55.36 56.66 3gmq s GLN 2 Cb 0.00 -2.25 0.02 0.00 1.00 0.00 0.00 33.01 31.78 3gmq s GLN 2 CO 0.00 -0.14 -0.08 0.15 -2.12 0.00 0.00 175.29 173.10 3gmq s LYS 3 N -3.02 1.19 0.19 2.91 1.02 0.67 -4.90 119.74 117.80 3gmq s LYS 3 Ca 0.62 -0.26 -0.30 0.00 0.02 0.00 0.00 55.97 56.05 3gmq s LYS 3 Cb -0.14 -1.06 -0.08 0.00 -0.52 0.00 0.00 37.83 36.03 3gmq s LYS 3 CO 0.18 -0.00 1.08 0.99 -0.92 0.00 0.00 175.35 176.67 3gmq s THR 4 N 0.68 3.86 0.32 2.17 2.01 -1.26 -1.77 115.64 121.66 3gmq s THR 4 Ca -0.11 1.66 -0.28 0.00 0.31 0.00 0.00 61.69 63.26 3gmq s THR 4 Cb -0.14 -4.06 -0.10 0.00 0.01 0.00 0.00 72.50 68.21 3gmq s THR 4 CO 0.02 0.31 1.20 -2.16 -0.69 0.00 0.00 174.62 173.30 3gmq s PRO 5 N -0.56 4.41 0.03 4.92 0.04 -1.26 -4.42 135.00 138.16 3gmq s PRO 5 Ca 0.48 1.99 -0.09 0.00 0.04 0.00 0.00 61.00 63.43 3gmq s PRO 5 Cb -0.29 -3.05 -0.05 0.00 0.04 0.00 0.00 34.50 31.15 3gmq s PRO 5 CO 0.35 -0.06 0.33 -1.14 0.04 0.00 0.00 177.00 176.52 3gmq s GLN 6 N -1.75 3.67 -0.05 4.56 0.74 -0.08 -4.94 119.66 121.81 3gmq s GLN 6 Ca 0.49 0.06 -0.00 0.00 0.05 0.00 0.00 55.36 55.95 3gmq s GLN 6 Cb -0.35 -3.06 0.03 0.00 1.10 0.00 0.00 33.01 30.72 3gmq s GLN 6 CO 0.46 0.62 -0.01 0.42 -0.55 0.00 0.00 175.29 176.23 3gmq s ILE 7 N -1.31 0.40 -0.03 -2.34 1.01 -1.26 -1.17 121.20 116.50 3gmq s ILE 7 Ca 0.29 0.03 0.03 0.00 0.00 0.00 0.00 60.65 61.00 3gmq s ILE 7 Cb -0.14 -0.50 -0.00 0.00 0.01 0.00 0.00 42.46 41.84 3gmq s ILE 7 CO 0.16 0.23 -0.11 -1.10 0.00 0.00 0.00 174.94 174.11 3gmq s GLN 8 N 1.43 1.13 -0.10 2.79 -0.21 -0.67 -4.99 119.66 119.04 3gmq s GLN 8 Ca -0.03 -0.40 0.03 0.00 0.02 0.00 0.00 55.36 54.98 3gmq s GLN 8 Cb -0.13 -1.04 0.01 0.00 1.00 0.00 0.00 33.01 32.84 3gmq s GLN 8 CO -0.03 0.17 -0.18 0.08 -2.12 0.00 0.00 175.29 173.22 3gmq s VAL 9 N 0.06 1.64 0.11 1.09 1.01 -1.26 -0.21 120.40 122.84 3gmq s VAL 9 Ca -0.01 -0.75 -0.25 0.00 0.00 0.00 0.00 61.98 60.97 3gmq s VAL 9 Cb -0.08 -1.46 0.07 0.00 0.00 0.00 0.00 36.38 34.91 3gmq s VAL 9 CO 0.01 0.47 0.64 -0.72 0.00 0.00 0.00 175.10 175.49 3gmq s TYR 10 N 0.69 -0.54 0.14 5.22 1.13 -0.64 -4.74 117.35 118.61 3gmq s TYR 10 Ca -0.12 0.42 -0.02 0.00 -1.41 0.00 0.00 57.07 55.94 3gmq s TYR 10 Cb -0.16 0.54 -0.05 0.00 -1.10 0.00 0.00 41.96 41.19 3gmq s TYR 10 CO 0.03 -0.78 0.32 -1.12 -2.51 0.00 0.00 175.55 171.49 3gmq s SER 11 N -2.51 6.41 0.15 -0.18 0.01 0.35 -0.42 113.70 117.52 3gmq s SER 11 Ca -0.00 0.41 -0.04 0.00 1.31 0.00 0.00 55.95 57.62 3gmq s SER 11 Cb -0.01 -2.01 -0.01 0.00 0.21 0.00 0.00 66.02 64.20 3gmq s SER 11 CO -0.10 0.06 1.39 -0.09 0.41 0.00 0.00 173.24 174.91 3gmq h ARG 12 N 2.61 0.49 -5.74 12.44 9.65 -1.27 -3.47 114.38 129.08 3gmq h ARG 12 Ca -0.46 -0.42 -0.54 0.00 -1.10 0.00 0.00 59.98 57.46 3gmq h ARG 12 Cb 1.17 0.09 -0.14 0.00 -1.39 0.00 0.00 29.97 29.71 3gmq h ARG 12 CO 0.72 1.05 -0.69 -1.01 2.80 0.00 0.00 179.97 182.84 3gmq s HIS 13 N -3.59 2.11 0.21 2.20 3.76 -1.26 -5.03 115.29 113.68 3gmq s HIS 13 Ca -0.07 -0.57 -0.32 0.00 -0.15 0.00 0.00 55.06 53.95 3gmq s HIS 13 Cb 0.10 -1.14 -0.14 0.00 1.11 0.00 0.00 32.58 32.50 3gmq s HIS 13 CO 0.86 0.44 1.34 -2.30 -0.85 0.00 0.00 174.74 174.23 3gmq n PRO 14 N -0.63 1.72 -2.73 8.40 -0.02 -1.26 -4.88 135.00 135.61 3gmq n PRO 14 Ca -0.06 0.61 -0.43 0.00 -2.02 0.00 0.00 63.50 61.61 3gmq n PRO 14 Cb 0.63 -2.23 -0.03 0.00 -0.02 0.00 0.00 33.50 31.85 3gmq n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 3gmq s PRO 15 N -0.27 4.29 -0.06 0.52 0.04 -1.26 -4.99 135.00 133.27 3gmq s PRO 15 Ca 0.71 1.27 0.04 0.00 0.04 0.00 0.00 61.00 63.06 3gmq s PRO 15 Cb -0.73 -3.61 0.00 0.00 0.04 0.00 0.00 34.50 30.20 3gmq s PRO 15 CO 0.49 -0.50 -0.17 -1.21 0.04 0.00 0.00 177.00 175.65 3gmq s GLU 16 N 2.75 1.98 0.29 4.56 2.02 -1.26 -5.06 118.70 123.98 3gmq s GLU 16 Ca 0.43 -0.61 -0.30 0.00 0.02 0.00 0.00 54.97 54.51 3gmq s GLU 16 Cb -0.16 -1.65 -0.12 0.00 0.10 0.00 0.00 34.13 32.30 3gmq s GLU 16 CO 0.10 0.18 1.55 0.09 0.02 0.00 0.00 175.26 177.20 3gmq n ASN 17 N 3.37 3.64 0.00 -0.19 3.02 -1.26 -2.11 115.26 121.74 3gmq n ASN 17 Ca -0.19 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.51 3gmq n ASN 17 Cb 0.53 -1.57 0.00 0.00 -0.61 0.00 0.00 39.78 38.13 3gmq n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gmq n GLY 18 N 1.99 1.88 3.62 7.41 0.00 0.21 -4.96 105.19 115.33 3gmq n GLY 18 Ca 0.08 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.74 3gmq n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3gmq s LYS 19 N -0.35 4.00 0.49 1.61 2.20 -0.90 -4.97 119.74 121.82 3gmq s LYS 19 Ca 0.00 -0.31 -0.23 0.00 -0.36 0.00 0.00 55.97 55.07 3gmq s LYS 19 Cb 0.00 -3.50 -0.07 0.00 -1.51 0.00 0.00 37.83 32.75 3gmq s LYS 19 CO 0.00 0.02 1.32 -2.30 -0.36 0.00 0.00 175.35 174.04 3gmq n PRO 20 N 4.38 1.84 -1.86 4.03 -0.02 -1.26 -4.21 135.00 137.90 3gmq n PRO 20 Ca -0.15 0.66 -0.03 0.00 -2.02 0.00 0.00 63.50 61.97 3gmq n PRO 20 Cb 0.52 -2.50 0.00 0.00 -0.02 0.00 0.00 33.50 31.50 3gmq n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 3gmq n ASN 21 N -0.44 -0.44 -4.00 2.55 2.85 0.14 -4.98 115.26 110.94 3gmq n ASN 21 Ca 0.08 -1.40 -0.23 0.00 -0.11 0.00 0.00 54.58 52.91 3gmq n ASN 21 Cb 0.43 0.76 -0.16 0.00 1.24 0.00 0.00 39.78 42.04 3gmq n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3gmq s ILE 22 N -2.67 1.01 -0.10 -1.44 1.01 -1.26 -1.75 121.20 115.99 3gmq s ILE 22 Ca 0.05 -0.41 -0.02 0.00 0.00 0.00 0.00 60.65 60.27 3gmq s ILE 22 Cb -0.01 -0.93 -0.03 0.00 0.01 0.00 0.00 42.46 41.50 3gmq s ILE 22 CO 0.04 0.33 -0.02 -0.22 0.00 0.00 0.00 174.94 175.06 3gmq s LEU 23 N 0.66 3.44 -0.03 2.97 2.96 0.45 -0.79 118.68 128.35 3gmq s LEU 23 Ca -0.13 0.05 0.04 0.00 -0.22 0.00 0.00 54.13 53.87 3gmq s LEU 23 Cb -0.15 -1.79 -0.03 0.00 0.50 0.00 0.00 46.19 44.72 3gmq s LEU 23 CO 0.03 0.32 -0.13 0.20 -1.32 0.00 0.00 176.35 175.45 3gmq s ASN 24 N -0.56 4.14 -0.22 3.68 0.01 0.44 -1.36 114.94 121.07 3gmq s ASN 24 Ca 0.09 -0.21 0.00 0.00 -0.71 0.00 0.00 52.86 52.03 3gmq s ASN 24 Cb -0.12 -0.87 0.06 0.00 0.41 0.00 0.00 41.25 40.72 3gmq s ASN 24 CO 0.02 0.32 -0.05 0.00 -1.51 0.00 0.00 177.10 175.89 3gmq s TYR 26 N 1.49 3.09 -0.16 0.00 5.04 0.71 -1.08 117.35 126.43 3gmq s TYR 26 Ca -0.04 -0.39 -0.00 0.00 -2.44 0.00 0.00 57.07 54.20 3gmq s TYR 26 Cb -0.18 -2.17 -0.00 0.00 0.35 0.00 0.00 41.96 39.96 3gmq s TYR 26 CO -0.07 -0.27 -0.14 0.08 -1.34 0.00 0.00 175.55 173.81 3gmq s VAL 27 N 1.27 2.73 0.21 3.14 1.01 -0.63 -1.67 120.40 126.45 3gmq s VAL 27 Ca 0.04 -0.75 0.00 0.00 0.00 0.00 0.00 61.98 61.28 3gmq s VAL 27 Cb -0.15 -2.16 -0.04 0.00 0.00 0.00 0.00 36.38 34.03 3gmq s VAL 27 CO 0.03 0.51 0.10 0.42 0.00 0.00 0.00 175.10 176.15 3gmq s THR 28 N 0.86 0.27 -0.91 3.92 -4.23 -0.32 -0.92 115.64 114.32 3gmq s THR 28 Ca -0.04 -1.99 0.00 0.00 -1.18 0.00 0.00 61.69 58.48 3gmq s THR 28 Cb -0.15 -2.45 0.00 0.00 1.34 0.00 0.00 72.50 71.24 3gmq s THR 28 CO -0.01 -0.11 0.00 0.00 -0.54 0.00 0.00 174.62 173.96 3gmq n GLN 29 N -0.31 -0.60 -4.07 3.99 6.02 -0.71 -0.91 117.38 120.80 3gmq n GLN 29 Ca -0.01 0.80 -0.27 0.00 -0.01 0.00 0.00 57.00 57.51 3gmq n GLN 29 Cb 0.66 -4.66 -0.06 0.00 1.02 0.00 0.00 30.24 27.19 3gmq n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 3gmq s PHE 30 N -2.32 3.18 -0.27 1.08 -0.71 -1.22 -4.20 117.98 113.52 3gmq s PHE 30 Ca 0.00 0.02 -0.22 0.00 -1.04 0.00 0.00 56.93 55.69 3gmq s PHE 30 Cb 0.00 -1.55 0.07 0.00 -1.21 0.00 0.00 43.02 40.33 3gmq s PHE 30 CO 0.00 0.52 0.71 -1.58 -1.34 0.00 0.00 175.22 173.53 3gmq s HIS 31 N -1.65 -0.88 1.08 3.49 2.46 -0.73 -1.62 115.29 117.44 3gmq s HIS 31 Ca 0.31 2.00 -0.18 0.00 0.47 0.00 0.00 55.06 57.65 3gmq s HIS 31 Cb -0.11 0.40 0.25 0.00 -0.13 0.00 0.00 32.58 32.99 3gmq s HIS 31 CO 0.23 -0.43 1.23 -1.25 -2.47 0.00 0.00 174.74 172.06 3gmq s PRO 32 N 0.81 -0.30 0.29 2.88 0.04 -1.26 -0.24 135.00 137.22 3gmq s PRO 32 Ca -0.03 -0.29 0.25 0.00 0.04 0.00 0.00 61.00 60.96 3gmq s PRO 32 Cb -0.05 -1.72 0.57 0.00 0.04 0.00 0.00 34.50 33.34 3gmq s PRO 32 CO -0.06 -3.06 1.66 -1.00 0.04 0.00 0.00 177.00 174.57 3gmq h PRO 33 N -2.11 0.00 -6.43 0.56 0.13 -2.00 -3.44 132.00 118.70 3gmq h PRO 33 Ca -0.44 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.15 3gmq h PRO 33 Cb 1.26 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.41 3gmq h PRO 33 CO 0.34 0.00 1.02 -1.58 -0.23 0.00 0.00 178.00 177.55 3gmq s HIS 34 N -3.16 2.34 0.11 1.56 2.46 -1.26 -4.96 115.29 112.38 3gmq s HIS 34 Ca 0.09 0.28 -0.18 0.00 0.47 0.00 0.00 55.06 55.71 3gmq s HIS 34 Cb 0.10 -3.97 0.04 0.00 -0.13 0.00 0.00 32.58 28.61 3gmq s HIS 34 CO 0.64 -3.95 0.44 -1.50 -2.47 0.00 0.00 174.74 167.90 3gmq s ILE 35 N 2.82 0.06 -0.07 0.89 2.07 -1.26 -4.61 121.20 121.09 3gmq s ILE 35 Ca 0.74 -0.46 0.03 0.00 -1.41 0.00 0.00 60.65 59.56 3gmq s ILE 35 Cb -0.39 -1.09 0.00 0.00 0.13 0.00 0.00 42.46 41.11 3gmq s ILE 35 CO 0.32 -0.26 -0.18 -1.61 -1.91 0.00 0.00 174.94 171.31 3gmq s GLU 36 N -3.44 2.22 -0.07 3.50 8.01 -0.24 -4.99 118.70 123.69 3gmq s GLU 36 Ca 0.01 -0.64 0.01 0.00 0.01 0.00 0.00 54.97 54.36 3gmq s GLU 36 Cb 0.01 -1.78 0.02 0.00 -4.31 0.00 0.00 34.13 28.07 3gmq s GLU 36 CO -0.09 0.14 -0.08 0.42 0.01 0.00 0.00 175.26 175.65 3gmq s ILE 37 N 0.38 0.89 0.07 -1.63 1.01 -1.26 -0.75 121.20 119.91 3gmq s ILE 37 Ca -0.13 -0.30 0.08 0.00 0.00 0.00 0.00 60.65 60.29 3gmq s ILE 37 Cb -0.16 -0.86 -0.03 0.00 0.01 0.00 0.00 42.46 41.43 3gmq s ILE 37 CO 0.05 0.31 -0.21 -1.10 0.00 0.00 0.00 174.94 173.99 3gmq s GLN 38 N 0.96 1.31 -0.07 2.79 -0.21 -0.34 -4.99 119.66 119.12 3gmq s GLN 38 Ca -0.10 -1.04 -0.01 0.00 0.02 0.00 0.00 55.36 54.24 3gmq s GLN 38 Cb -0.15 -1.49 -0.03 0.00 1.00 0.00 0.00 33.01 32.34 3gmq s GLN 38 CO 0.00 0.37 -0.01 -1.64 -2.12 0.00 0.00 175.29 171.89 3gmq s MET 39 N -1.47 2.92 -0.00 2.91 -1.94 -1.26 -0.87 119.30 119.58 3gmq s MET 39 Ca 0.07 -0.46 0.07 0.00 -1.71 0.00 0.00 55.69 53.66 3gmq s MET 39 Cb -0.09 -2.74 -0.03 0.00 2.01 0.00 0.00 34.83 33.98 3gmq s MET 39 CO 0.03 0.69 -0.21 -0.51 -0.01 0.00 0.00 175.02 175.01 3gmq s LEU 40 N -0.96 2.40 -0.19 -0.03 1.43 0.10 -0.75 118.68 120.67 3gmq s LEU 40 Ca 0.14 -0.40 0.01 0.00 -1.03 0.00 0.00 54.13 52.86 3gmq s LEU 40 Cb -0.11 -1.44 0.03 0.00 0.03 0.00 0.00 46.19 44.69 3gmq s LEU 40 CO 0.03 0.30 -0.18 -0.75 0.23 0.00 0.00 176.35 175.98 3gmq s LYS 41 N -0.94 2.88 -1.61 1.70 2.20 0.07 -1.35 119.74 122.69 3gmq s LYS 41 Ca 0.12 -0.91 -0.11 0.00 -0.36 0.00 0.00 55.97 54.71 3gmq s LYS 41 Cb -0.10 -2.63 0.10 0.00 -1.51 0.00 0.00 37.83 33.68 3gmq s LYS 41 CO 0.01 -0.27 0.57 0.09 -0.36 0.00 0.00 175.35 175.39 3gmq n ASN 42 N 4.59 -1.76 0.00 1.43 3.02 0.49 -1.42 115.26 121.62 3gmq n ASN 42 Ca -0.20 -1.06 0.00 0.00 -0.03 0.00 0.00 54.58 53.29 3gmq n ASN 42 Cb 0.49 -2.64 0.00 0.00 -0.61 0.00 0.00 39.78 37.02 3gmq n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gmq n GLY 43 N -1.70 1.83 3.69 7.41 0.00 -1.26 -5.00 105.19 110.16 3gmq n GLY 43 Ca -0.09 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.59 3gmq n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3gmq s LYS 44 N -0.18 2.87 0.15 1.61 -0.14 -0.50 -5.01 119.74 118.53 3gmq s LYS 44 Ca 0.00 -0.53 -0.31 0.00 -1.36 0.00 0.00 55.97 53.76 3gmq s LYS 44 Cb 0.00 -2.72 -0.11 0.00 -1.68 0.00 0.00 37.83 33.32 3gmq s LYS 44 CO 0.00 0.65 1.76 0.21 -0.76 0.00 0.00 175.35 177.21 3gmq s LYS 45 N -1.32 4.15 -0.05 1.68 2.20 -1.26 -0.75 119.74 124.38 3gmq s LYS 45 Ca 0.17 2.55 -0.27 0.00 -0.36 0.00 0.00 55.97 58.06 3gmq s LYS 45 Cb -0.11 -3.39 -0.03 0.00 -1.51 0.00 0.00 37.83 32.78 3gmq s LYS 45 CO 0.08 -0.78 0.88 0.42 -0.36 0.00 0.00 175.35 175.58 3gmq s ILE 46 N 2.10 4.91 0.01 5.43 1.01 0.07 -4.86 121.20 129.87 3gmq s ILE 46 Ca 0.77 1.82 -0.22 0.00 0.00 0.00 0.00 60.65 63.03 3gmq s ILE 46 Cb -0.46 -4.21 -0.17 0.00 0.01 0.00 0.00 42.46 37.62 3gmq s ILE 46 CO 0.34 0.15 1.26 1.55 0.00 0.00 0.00 174.94 178.24 3gmq h PRO 47 N 6.88 0.28 -0.99 2.79 0.13 -1.93 -3.37 132.00 135.79 3gmq h PRO 47 Ca -0.38 -0.18 -0.29 0.00 -0.87 0.00 0.00 66.00 64.28 3gmq h PRO 47 Cb 1.19 0.02 -0.17 0.00 0.13 0.00 0.00 31.00 32.17 3gmq h PRO 47 CO 0.77 0.76 0.37 1.63 -0.23 0.00 0.00 178.00 181.31 3gmq n LYS 48 N -4.57 1.75 -1.84 0.86 4.01 -1.26 -4.98 118.16 112.14 3gmq n LYS 48 Ca -0.07 -1.72 -0.41 0.00 -0.51 0.00 0.00 58.31 55.59 3gmq n LYS 48 Cb 0.39 -1.68 -0.02 0.00 -0.51 0.00 0.00 35.03 33.22 3gmq n LYS 48 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 3gmq s VAL 49 N -1.88 2.23 -0.07 -0.18 1.01 -1.26 -4.96 120.40 115.29 3gmq s VAL 49 Ca 0.32 0.19 -0.04 0.00 0.00 0.00 0.00 61.98 62.45 3gmq s VAL 49 Cb 0.27 -3.12 -0.04 0.00 0.00 0.00 0.00 36.38 33.49 3gmq s VAL 49 CO 0.06 0.03 0.13 -1.61 0.00 0.00 0.00 175.10 173.71 3gmq s GLU 50 N -0.40 3.35 0.10 2.72 0.41 -0.17 -4.90 118.70 119.81 3gmq s GLU 50 Ca 0.63 -0.26 0.10 0.00 -0.41 0.00 0.00 54.97 55.03 3gmq s GLU 50 Cb -0.46 -3.08 -0.04 0.00 -1.78 0.00 0.00 34.13 28.77 3gmq s GLU 50 CO 0.46 0.73 -0.24 -1.64 -0.49 0.00 0.00 175.26 174.08 3gmq s MET 51 N -1.37 1.67 0.88 1.61 -1.94 -1.26 -0.98 119.30 117.91 3gmq s MET 51 Ca 0.19 -1.21 -0.12 0.00 -1.71 0.00 0.00 55.69 52.84 3gmq s MET 51 Cb -0.12 -2.00 0.12 0.00 2.01 0.00 0.00 34.83 34.83 3gmq s MET 51 CO 0.09 0.48 1.15 -1.54 -0.01 0.00 0.00 175.02 175.20 3gmq s SER 52 N -1.80 3.84 0.39 3.03 1.04 0.16 -5.01 113.70 115.35 3gmq s SER 52 Ca 0.14 0.90 -0.26 0.00 0.48 0.00 0.00 55.95 57.21 3gmq s SER 52 Cb -0.10 -1.45 -0.09 0.00 0.10 0.00 0.00 66.02 64.48 3gmq s SER 52 CO 0.06 -2.33 1.25 -1.81 0.98 0.00 0.00 173.24 171.38 3gmq s ASP 53 N -4.21 6.49 0.53 7.02 1.01 -1.26 -4.73 116.67 121.51 3gmq s ASP 53 Ca 0.63 2.54 -0.20 0.00 0.71 0.00 0.00 52.55 56.23 3gmq s ASP 53 Cb -0.13 -2.63 -0.06 0.00 1.01 0.00 0.00 42.92 41.11 3gmq s ASP 53 CO 0.52 -0.72 1.18 -0.32 0.21 0.00 0.00 175.17 176.04 3gmq s MET 54 N -2.15 3.35 0.27 8.23 1.75 -1.26 -4.79 119.30 124.70 3gmq s MET 54 Ca 0.55 1.76 -0.04 0.00 -1.25 0.00 0.00 55.69 56.71 3gmq s MET 54 Cb -0.36 -2.12 0.02 0.00 2.84 0.00 0.00 34.83 35.21 3gmq s MET 54 CO 0.46 -0.88 0.43 0.45 -0.65 0.00 0.00 175.02 174.82 3gmq n SER 55 N -1.13 -1.21 -3.94 1.11 2.88 -0.85 -5.00 113.62 105.48 3gmq n SER 55 Ca 0.11 -2.36 -0.09 0.00 -1.33 0.00 0.00 58.87 55.20 3gmq n SER 55 Cb 0.49 2.17 -0.08 0.00 -0.75 0.00 0.00 64.21 66.04 3gmq n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3gmq s PHE 56 N -3.59 0.33 0.69 0.66 -0.12 -1.26 -1.23 117.98 113.45 3gmq s PHE 56 Ca 0.19 -0.75 0.03 0.00 -0.05 0.00 0.00 56.93 56.34 3gmq s PHE 56 Cb -0.02 -0.15 0.12 0.00 -0.63 0.00 0.00 43.02 42.35 3gmq s PHE 56 CO 0.14 -0.56 0.94 -1.12 -0.05 0.00 0.00 175.22 174.58 3gmq s SER 57 N -2.91 4.52 0.35 1.98 0.01 -0.44 -4.91 113.70 112.29 3gmq s SER 57 Ca 0.10 -0.55 0.11 0.00 1.31 0.00 0.00 55.95 56.91 3gmq s SER 57 Cb 0.05 0.16 0.89 0.00 0.21 0.00 0.00 66.02 67.33 3gmq s SER 57 CO -0.07 -1.75 1.79 0.50 0.41 0.00 0.00 173.24 174.12 3gmq h LYS 58 N -0.34 0.59 -0.32 12.44 3.64 -2.02 0.29 116.57 130.84 3gmq h LYS 58 Ca -0.34 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.01 3gmq h LYS 58 Cb 1.27 -0.13 0.00 0.00 -0.41 0.00 0.00 32.23 32.96 3gmq h LYS 58 CO 0.39 0.39 0.00 -0.40 -2.27 0.00 0.00 179.45 177.56 3gmq n ASP 59 N -4.69 1.48 0.00 4.20 5.75 -1.26 -4.88 116.55 117.15 3gmq n ASP 59 Ca 0.23 -2.04 0.00 0.00 -0.01 0.00 0.00 54.79 52.98 3gmq n ASP 59 Cb 0.67 -0.21 0.00 0.00 -1.03 0.00 0.00 41.12 40.55 3gmq n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3gmq n TRP 60 N 0.23 0.00 -2.32 2.11 7.02 0.10 -5.01 117.44 119.57 3gmq n TRP 60 Ca 0.08 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.21 3gmq n TRP 60 Cb 0.25 -0.01 -0.01 0.00 -2.42 0.00 0.00 31.31 29.12 3gmq n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3gmq s SER 61 N -3.61 5.90 0.61 -0.99 1.04 -1.26 -4.65 113.70 110.74 3gmq s SER 61 Ca 0.00 2.14 -0.08 0.00 0.48 0.00 0.00 55.95 58.49 3gmq s SER 61 Cb 0.00 -2.58 -0.00 0.00 0.10 0.00 0.00 66.02 63.54 3gmq s SER 61 CO 0.00 -1.10 0.95 -0.36 0.98 0.00 0.00 173.24 173.72 3gmq s PHE 62 N -1.79 3.37 0.06 5.02 0.40 -0.64 -1.33 117.98 123.06 3gmq s PHE 62 Ca 0.71 0.86 -0.20 0.00 -0.60 0.00 0.00 56.93 57.69 3gmq s PHE 62 Cb -0.23 -2.76 0.05 0.00 0.51 0.00 0.00 43.02 40.59 3gmq s PHE 62 CO 0.26 -0.82 0.48 1.52 0.70 0.00 0.00 175.22 177.36 3gmq s TYR 63 N -3.08 -0.35 -0.09 0.36 -0.85 -0.36 -1.73 117.35 111.24 3gmq s TYR 63 Ca 0.54 0.34 -0.19 0.00 -0.52 0.00 0.00 57.07 57.23 3gmq s TYR 63 Cb -0.11 0.30 0.04 0.00 0.38 0.00 0.00 41.96 42.58 3gmq s TYR 63 CO 0.48 -0.63 0.46 -1.50 -1.52 0.00 0.00 175.55 172.85 3gmq s ILE 64 N -2.60 0.02 -0.12 -3.49 2.07 -0.09 -2.00 121.20 114.98 3gmq s ILE 64 Ca -0.04 -0.18 0.01 0.00 -1.41 0.00 0.00 60.65 59.03 3gmq s ILE 64 Cb -0.01 -0.73 -0.01 0.00 0.13 0.00 0.00 42.46 41.84 3gmq s ILE 64 CO -0.03 -0.10 -0.15 -0.22 -1.91 0.00 0.00 174.94 172.53 3gmq s LEU 65 N -0.66 2.60 0.15 8.50 2.96 -1.26 -1.61 118.68 129.37 3gmq s LEU 65 Ca -0.08 -0.36 0.08 0.00 -0.22 0.00 0.00 54.13 53.55 3gmq s LEU 65 Cb -0.03 -1.57 -0.04 0.00 0.50 0.00 0.00 46.19 45.04 3gmq s LEU 65 CO 0.04 0.17 -0.10 0.00 -1.32 0.00 0.00 176.35 175.14 3gmq s ALA 66 N 0.31 2.93 0.05 5.97 0.00 -0.24 -0.67 121.76 130.10 3gmq s ALA 66 Ca -0.12 -1.39 -0.23 0.00 0.00 0.00 0.00 51.96 50.22 3gmq s ALA 66 Cb -0.16 -0.78 0.06 0.00 0.00 0.00 0.00 23.12 22.23 3gmq s ALA 66 CO 0.06 0.53 0.54 -3.38 0.00 0.00 0.00 175.76 173.51 3gmq s HIS 67 N -1.52 -0.46 0.01 0.00 -3.43 -0.15 -0.70 115.29 109.04 3gmq s HIS 67 Ca 0.23 0.53 -0.13 0.00 -0.80 0.00 0.00 55.06 54.89 3gmq s HIS 67 Cb -0.10 0.37 0.02 0.00 -1.43 0.00 0.00 32.58 31.44 3gmq s HIS 67 CO 0.14 -0.66 0.28 -0.08 -2.00 0.00 0.00 174.74 172.43 3gmq s THR 68 N -2.42 0.07 0.40 -5.38 -1.32 -0.46 -1.00 115.64 105.52 3gmq s THR 68 Ca -0.05 -0.59 -0.26 0.00 -1.21 0.00 0.00 61.69 59.57 3gmq s THR 68 Cb -0.01 -0.71 -0.09 0.00 -1.51 0.00 0.00 72.50 70.18 3gmq s THR 68 CO -0.01 -0.32 1.29 -1.61 -2.21 0.00 0.00 174.62 171.75 3gmq s GLU 69 N -1.78 4.03 0.10 7.08 2.02 -1.26 -0.41 118.70 128.48 3gmq s GLU 69 Ca -0.11 2.14 -0.25 0.00 0.02 0.00 0.00 54.97 56.78 3gmq s GLU 69 Cb -0.04 -2.79 0.07 0.00 0.10 0.00 0.00 34.13 31.47 3gmq s GLU 69 CO 0.01 -0.44 0.61 -0.59 0.02 0.00 0.00 175.26 174.87 3gmq s PHE 70 N -1.26 -0.56 -0.24 1.61 -0.71 -0.72 -4.81 117.98 111.31 3gmq s PHE 70 Ca 0.56 0.52 0.02 0.00 -1.04 0.00 0.00 56.93 56.99 3gmq s PHE 70 Cb -0.38 0.51 0.05 0.00 -1.21 0.00 0.00 43.02 41.99 3gmq s PHE 70 CO 0.49 -0.78 -0.13 0.99 -1.34 0.00 0.00 175.22 174.45 3gmq s THR 71 N -3.07 2.09 0.31 -4.49 2.01 -1.26 0.24 115.64 111.47 3gmq s THR 71 Ca -0.02 -1.43 -0.29 0.00 0.31 0.00 0.00 61.69 60.26 3gmq s THR 71 Cb -0.01 -2.14 -0.10 0.00 0.01 0.00 0.00 72.50 70.27 3gmq s THR 71 CO -0.07 0.11 1.31 -2.84 -0.69 0.00 0.00 174.62 172.44 3gmq s PRO 72 N 1.17 4.36 0.35 4.92 0.02 -1.26 -4.78 135.00 139.79 3gmq s PRO 72 Ca -0.05 2.19 0.06 0.00 0.02 0.00 0.00 61.00 63.22 3gmq s PRO 72 Cb -0.18 -3.09 -0.03 0.00 0.02 0.00 0.00 34.50 31.22 3gmq s PRO 72 CO -0.07 -0.20 0.22 0.95 -0.33 0.00 0.00 177.00 177.57 3gmq s THR 73 N -0.90 0.19 0.16 0.99 -4.23 -1.26 0.65 115.64 111.24 3gmq s THR 73 Ca 0.51 -2.00 0.32 0.00 -1.18 0.00 0.00 61.69 59.34 3gmq s THR 73 Cb -0.39 -2.44 0.33 0.00 1.34 0.00 0.00 72.50 71.34 3gmq s THR 73 CO 0.50 0.00 1.99 1.05 -0.54 0.00 0.00 174.62 177.62 3gmq h GLU 74 N 2.03 0.00 0.00 3.99 9.09 -1.96 -3.29 114.58 124.43 3gmq h GLU 74 Ca -0.29 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.12 3gmq h GLU 74 Cb 1.25 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.35 3gmq h GLU 74 CO 0.44 0.00 0.00 0.25 0.05 0.00 0.00 179.01 179.75 3gmq n THR 75 N -2.65 0.32 -4.32 -1.06 -2.24 -1.26 -5.06 114.28 98.00 3gmq n THR 75 Ca -0.02 -0.42 -0.35 0.00 -2.27 0.00 0.00 64.05 61.00 3gmq n THR 75 Cb 0.08 1.02 -0.10 0.00 -2.10 0.00 0.00 70.33 69.23 3gmq n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3gmq s ASP 76 N -0.32 5.24 0.06 3.42 1.01 -1.24 -5.04 116.67 119.79 3gmq s ASP 76 Ca 0.00 0.10 0.01 0.00 0.71 0.00 0.00 52.55 53.37 3gmq s ASP 76 Cb 0.00 -1.60 -0.04 0.00 1.01 0.00 0.00 42.92 42.29 3gmq s ASP 76 CO 0.00 0.32 0.17 0.42 0.21 0.00 0.00 175.17 176.29 3gmq s THR 77 N -0.53 5.11 0.09 -1.27 -4.23 -1.26 -4.71 115.64 108.84 3gmq s THR 77 Ca 0.09 -0.50 0.06 0.00 -1.18 0.00 0.00 61.69 60.16 3gmq s THR 77 Cb -0.12 -3.48 -0.03 0.00 1.34 0.00 0.00 72.50 70.21 3gmq s THR 77 CO 0.02 0.14 -0.17 -0.31 -0.54 0.00 0.00 174.62 173.77 3gmq s TYR 78 N -1.46 1.47 0.20 3.99 1.51 -1.26 -0.38 117.35 121.42 3gmq s TYR 78 Ca 0.33 -0.46 -0.18 0.00 -1.01 0.00 0.00 57.07 55.75 3gmq s TYR 78 Cb -0.13 -0.80 0.03 0.00 -0.11 0.00 0.00 41.96 40.95 3gmq s TYR 78 CO 0.26 0.13 0.53 0.00 -1.11 0.00 0.00 175.55 175.36 3gmq s ALA 79 N -1.41 -0.95 -0.09 3.71 0.00 -0.45 -0.17 121.76 122.39 3gmq s ALA 79 Ca 0.03 -0.21 0.02 0.00 0.00 0.00 0.00 51.96 51.80 3gmq s ALA 79 Cb -0.09 0.86 0.01 0.00 0.00 0.00 0.00 23.12 23.90 3gmq s ALA 79 CO 0.03 -0.81 -0.14 0.00 0.00 0.00 0.00 175.76 174.84 3gmq s ARG 81 N 0.89 3.00 -0.05 0.00 3.52 -0.05 -0.60 118.95 125.67 3gmq s ARG 81 Ca -0.09 -0.86 0.05 0.00 -0.13 0.00 0.00 55.73 54.70 3gmq s ARG 81 Cb -0.15 -2.32 -0.01 0.00 -1.56 0.00 0.00 34.95 30.91 3gmq s ARG 81 CO 0.00 0.22 -0.21 0.08 -0.81 0.00 0.00 175.30 174.58 3gmq s VAL 82 N 0.25 1.76 -0.12 7.11 1.01 0.11 -1.19 120.40 129.32 3gmq s VAL 82 Ca -0.15 -0.91 0.00 0.00 0.00 0.00 0.00 61.98 60.93 3gmq s VAL 82 Cb -0.17 -1.49 -0.01 0.00 0.00 0.00 0.00 36.38 34.71 3gmq s VAL 82 CO 0.08 0.50 -0.15 -0.54 0.00 0.00 0.00 175.10 174.99 3gmq s LYS 83 N -0.12 3.33 -0.18 2.72 1.02 0.07 -0.41 119.74 126.17 3gmq s LYS 83 Ca -0.02 -0.71 -0.23 0.00 0.02 0.00 0.00 55.97 55.02 3gmq s LYS 83 Cb -0.12 -2.58 0.06 0.00 -0.52 0.00 0.00 37.83 34.67 3gmq s LYS 83 CO 0.03 0.22 0.61 -1.58 -0.92 0.00 0.00 175.35 173.70 3gmq s HIS 84 N 0.33 -0.64 0.33 3.18 2.46 -1.26 -1.08 115.29 118.60 3gmq s HIS 84 Ca -0.12 1.46 0.36 0.00 0.47 0.00 0.00 55.06 57.24 3gmq s HIS 84 Cb -0.16 0.26 1.95 0.00 -0.13 0.00 0.00 32.58 34.50 3gmq s HIS 84 CO 0.06 -0.39 2.11 0.00 -2.47 0.00 0.00 174.74 174.05 3gmq h ALA 85 N 4.62 1.00 0.00 1.58 0.00 -1.93 -1.04 119.26 123.49 3gmq h ALA 85 Ca -0.28 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.63 3gmq h ALA 85 Cb 1.16 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.95 3gmq h ALA 85 CO 0.19 0.00 0.00 -1.13 0.00 0.00 0.00 179.25 178.31 3gmq n SER 86 N -2.78 0.00 -4.19 0.00 3.41 -1.26 -4.77 113.62 104.03 3gmq n SER 86 Ca -0.02 -0.01 -0.24 0.00 -0.26 0.00 0.00 58.87 58.34 3gmq n SER 86 Cb 0.07 -0.32 -0.15 0.00 -0.26 0.00 0.00 64.21 63.55 3gmq n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3gmq s MET 87 N -2.65 1.34 0.21 4.33 1.00 -0.40 -4.90 119.30 118.23 3gmq s MET 87 Ca 0.24 -0.75 -0.03 0.00 0.00 0.00 0.00 55.69 55.15 3gmq s MET 87 Cb 0.19 -1.35 0.17 0.00 0.00 0.00 0.00 34.83 33.84 3gmq s MET 87 CO 0.44 0.36 1.58 0.00 0.00 0.00 0.00 175.02 177.40 3gmq h ALA 88 N 5.31 0.82 -3.31 3.03 0.00 -1.86 -3.44 119.26 119.81 3gmq h ALA 88 Ca -0.39 -0.43 -0.60 0.00 0.00 0.00 0.00 54.91 53.49 3gmq h ALA 88 Cb 1.16 -0.12 -0.20 0.00 0.00 0.00 0.00 17.79 18.64 3gmq h ALA 88 CO 0.46 0.65 -0.82 -1.21 0.00 0.00 0.00 179.25 178.33 3gmq s GLU 89 N -4.33 1.35 0.41 0.00 0.41 -1.26 -5.09 118.70 110.19 3gmq s GLU 89 Ca -0.08 -1.39 -0.26 0.00 -0.41 0.00 0.00 54.97 52.82 3gmq s GLU 89 Cb 0.12 -1.61 -0.10 0.00 -1.78 0.00 0.00 34.13 30.77 3gmq s GLU 89 CO 0.83 0.35 1.37 -2.30 -0.49 0.00 0.00 175.26 175.03 3gmq n PRO 90 N 0.53 2.22 -4.42 0.39 -0.02 -1.26 -4.86 135.00 127.59 3gmq n PRO 90 Ca -0.15 0.79 -0.34 0.00 -2.02 0.00 0.00 63.50 61.78 3gmq n PRO 90 Cb 0.55 -2.52 -0.11 0.00 -0.02 0.00 0.00 33.50 31.40 3gmq n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3gmq s LYS 91 N -2.22 3.36 -0.05 -0.52 2.20 0.45 -4.90 119.74 118.06 3gmq s LYS 91 Ca 0.59 -0.49 0.05 0.00 -0.36 0.00 0.00 55.97 55.76 3gmq s LYS 91 Cb -0.49 -2.84 -0.01 0.00 -1.51 0.00 0.00 37.83 32.98 3gmq s LYS 91 CO 0.60 0.43 -0.21 0.99 -0.36 0.00 0.00 175.35 176.80 3gmq s THR 92 N -0.15 1.70 -0.13 3.43 2.01 -1.26 0.06 115.64 121.30 3gmq s THR 92 Ca 0.03 -0.87 0.02 0.00 0.31 0.00 0.00 61.69 61.18 3gmq s THR 92 Cb -0.13 -1.45 0.01 0.00 0.01 0.00 0.00 72.50 70.95 3gmq s THR 92 CO 0.02 0.48 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.56 3gmq s VAL 93 N -0.08 1.78 0.18 3.82 1.01 0.23 -4.96 120.40 122.38 3gmq s VAL 93 Ca -0.03 -0.81 -0.21 0.00 0.00 0.00 0.00 61.98 60.94 3gmq s VAL 93 Cb -0.12 -1.61 -0.08 0.00 0.00 0.00 0.00 36.38 34.57 3gmq s VAL 93 CO 0.03 0.50 0.71 -0.31 0.00 0.00 0.00 175.10 176.02 3gmq s TYR 94 N 0.98 3.74 0.30 5.22 1.51 -1.26 -0.15 117.35 127.70 3gmq s TYR 94 Ca -0.05 1.43 -0.29 0.00 -1.01 0.00 0.00 57.07 57.15 3gmq s TYR 94 Cb -0.15 -2.63 -0.10 0.00 -0.11 0.00 0.00 41.96 38.97 3gmq s TYR 94 CO -0.03 0.42 1.41 -0.46 -1.11 0.00 0.00 175.55 175.78 3gmq s TRP 95 N -1.36 2.93 -2.21 2.71 -0.00 0.76 -4.91 118.94 116.85 3gmq s TRP 95 Ca 0.39 1.17 0.18 0.00 -0.00 0.00 0.00 56.10 57.84 3gmq s TRP 95 Cb -0.19 -3.83 0.60 0.00 -0.00 0.00 0.00 33.47 30.05 3gmq s TRP 95 CO 0.22 -2.51 1.45 -0.40 -0.00 0.00 0.00 176.95 175.71 3gmq n ASP 96 N 1.45 1.98 0.00 5.86 5.68 -1.26 -4.73 116.55 125.52 3gmq n ASP 96 Ca 0.03 -1.83 0.00 0.00 -0.50 0.00 0.00 54.79 52.50 3gmq n ASP 96 Cb 0.40 -0.17 0.00 0.00 -1.14 0.00 0.00 41.12 40.22 3gmq n ASP 96 CO 0.00 0.00 0.00 0.54 -1.33 0.00 0.00 177.20 176.41 3gmq n ARG 97 N 0.54 0.00 0.00 0.11 5.12 -1.26 -4.78 116.66 116.39 3gmq n ARG 97 Ca 0.16 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 56.08 3gmq n ARG 97 Cb 0.36 -2.45 0.00 0.00 -1.16 0.00 0.00 32.46 29.21 3gmq n ARG 97 CO 0.00 0.00 0.00 -0.25 -1.93 0.00 0.00 177.63 175.45 3gmq n ASP 98 N 0.00 0.26 0.00 0.55 8.00 -1.26 -4.95 116.55 119.16 3gmq n ASP 98 Ca 0.00 0.00 0.01 0.00 0.71 0.00 0.00 54.79 55.51 3gmq n ASP 98 Cb 0.00 0.00 0.06 0.00 -0.02 0.00 0.00 41.12 41.16 3gmq n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04