#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kgb h PRO 8 N 0.00 0.00 -0.08 1.57 0.11 -2.00 -0.86 132.00 130.74 3kgb h PRO 8 Ca 0.00 0.00 0.02 0.00 0.11 0.00 0.00 66.00 66.13 3kgb h PRO 8 Cb 0.00 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.11 3kgb h PRO 8 CO 0.00 0.00 0.10 1.49 -0.21 0.00 0.00 178.00 179.38 3kgb h GLU 9 N 0.00 0.00 -0.11 1.05 4.81 -1.96 -1.10 114.58 117.27 3kgb h GLU 9 Ca 0.00 0.00 0.02 0.00 -0.13 0.00 0.00 59.36 59.25 3kgb h GLU 9 Cb 0.00 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.38 3kgb h GLU 9 CO -0.00 0.00 0.08 0.45 -0.73 0.00 0.00 179.01 178.81 3kgb h HIS 10 N 0.00 0.07 -0.89 0.92 3.86 -1.58 -0.64 115.15 116.89 3kgb h HIS 10 Ca 0.04 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.25 3kgb h HIS 10 Cb 0.24 -0.02 -0.04 0.00 1.06 0.00 0.00 27.41 28.64 3kgb h HIS 10 CO 0.00 0.04 0.54 1.96 0.86 0.00 0.00 177.93 181.34 3kgb h GLN 11 N 0.08 1.20 -0.16 2.45 4.20 -1.38 0.39 115.11 121.89 3kgb h GLN 11 Ca 0.05 -0.10 -0.02 0.00 0.06 0.00 0.00 58.65 58.64 3kgb h GLN 11 Cb 0.09 -0.25 -0.01 0.00 0.30 0.00 0.00 27.48 27.61 3kgb h GLN 11 CO -0.01 0.84 0.03 -0.92 -0.67 0.00 0.00 178.83 178.11 3kgb h TYR 12 N 1.22 0.28 -0.49 2.96 3.20 -1.27 -1.90 116.97 120.97 3kgb h TYR 12 Ca 0.32 -0.04 -0.09 0.00 3.14 0.00 0.00 58.73 62.07 3kgb h TYR 12 Cb -0.06 -0.08 -0.02 0.00 1.54 0.00 0.00 36.73 38.11 3kgb h TYR 12 CO -0.00 0.41 -0.03 -0.07 -1.64 0.00 0.00 178.16 176.83 3kgb h LEU 13 N 0.06 0.88 -0.89 2.82 3.38 -1.07 -0.96 115.31 119.53 3kgb h LEU 13 Ca 0.05 -0.32 -0.02 0.00 0.09 0.00 0.00 57.88 57.68 3kgb h LEU 13 Cb 0.28 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 40.75 3kgb h LEU 13 CO 0.00 0.99 0.47 0.44 0.09 0.00 0.00 178.44 180.44 3kgb h ASP 14 N 0.75 1.12 -0.52 -0.43 3.32 -0.97 0.59 116.42 120.27 3kgb h ASP 14 Ca 0.14 -0.11 -0.04 0.00 0.02 0.00 0.00 57.03 57.04 3kgb h ASP 14 Cb 0.56 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.80 3kgb h ASP 14 CO 0.03 0.90 0.16 0.25 -1.72 0.00 0.00 179.24 178.87 3kgb h LEU 15 N 1.24 0.76 -0.37 1.55 5.85 -0.96 0.09 115.31 123.47 3kgb h LEU 15 Ca 0.31 -0.21 0.01 0.00 0.84 0.00 0.00 57.88 58.83 3kgb h LEU 15 Cb 0.05 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 40.86 3kgb h LEU 15 CO -0.05 0.77 0.24 0.58 -0.34 0.00 0.00 178.44 179.63 3kgb h VAL 16 N 0.72 1.08 -0.87 1.05 2.07 -0.79 -0.54 116.25 118.96 3kgb h VAL 16 Ca 0.17 -0.16 0.03 0.00 0.82 0.00 0.00 66.70 67.55 3kgb h VAL 16 Cb 0.28 0.56 -0.05 0.00 -1.52 0.00 0.00 31.29 30.56 3kgb h VAL 16 CO -0.00 0.09 0.56 0.50 0.02 0.00 0.00 177.57 178.74 3kgb h LYS 17 N 0.48 1.07 -0.48 1.57 3.64 -0.64 -0.19 116.57 122.02 3kgb h LYS 17 Ca 0.14 -0.06 -0.04 0.00 -1.27 0.00 0.00 60.65 59.41 3kgb h LYS 17 Cb -0.04 -0.24 -0.02 0.00 -0.41 0.00 0.00 32.23 31.52 3kgb h LYS 17 CO -0.04 0.71 0.12 1.25 -2.27 0.00 0.00 179.45 179.23 3kgb h HIS 18 N 1.11 0.80 -0.58 1.91 2.76 -0.29 -0.21 115.15 120.66 3kgb h HIS 18 Ca 0.34 -0.09 -0.08 0.00 -2.20 0.00 0.00 60.37 58.34 3kgb h HIS 18 Cb -0.02 -0.23 -0.02 0.00 1.55 0.00 0.00 27.41 28.69 3kgb h HIS 18 CO -0.02 0.72 0.05 0.82 -1.30 0.00 0.00 177.93 178.19 3kgb h ILE 19 N 0.65 1.26 -0.68 6.26 2.04 -0.61 0.25 117.51 126.68 3kgb h ILE 19 Ca 0.15 -1.06 -0.04 0.00 1.00 0.00 0.00 64.86 64.91 3kgb h ILE 19 Cb 0.31 0.82 -0.03 0.00 -0.74 0.00 0.00 36.82 37.18 3kgb h ILE 19 CO 0.00 0.38 0.26 -0.07 0.00 0.00 0.00 178.15 178.72 3kgb h LEU 20 N 0.88 0.92 0.02 1.44 3.38 -0.44 0.58 115.31 122.10 3kgb h LEU 20 Ca 0.17 -0.14 -0.33 0.00 0.09 0.00 0.00 57.88 57.67 3kgb h LEU 20 Cb 0.48 -0.24 -0.05 0.00 0.09 0.00 0.00 40.66 40.95 3kgb h LEU 20 CO 0.02 0.83 -1.99 -0.62 0.09 0.00 0.00 178.44 176.78 3kgb n GLU 21 N -4.29 0.67 0.00 1.13 1.02 -0.14 -4.60 120.64 114.42 3kgb n GLU 21 Ca 0.06 0.21 0.00 0.00 -0.02 0.00 0.00 57.16 57.41 3kgb n GLU 21 Cb 0.18 -1.69 0.00 0.00 -0.02 0.00 0.00 31.44 29.91 3kgb n GLU 21 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3kgb n ASN 22 N -3.08 0.91 -4.75 1.62 4.13 0.85 -5.08 115.26 109.86 3kgb n ASN 22 Ca -0.26 -1.37 -0.36 0.00 1.68 0.00 0.00 54.58 54.27 3kgb n ASN 22 Cb 1.07 0.00 0.03 0.00 -1.54 0.00 0.00 39.78 39.34 3kgb n ASN 22 CO 0.00 0.00 0.00 -0.83 0.28 0.00 0.00 177.26 176.71 3kgb s GLY 23 N -0.37 2.75 0.61 7.41 0.00 0.20 -4.94 107.32 112.97 3kgb s GLY 23 Ca 0.00 1.02 -0.12 0.00 0.00 0.00 0.00 44.72 45.62 3kgb s GLY 23 CO 0.00 1.41 1.02 0.00 0.00 0.00 0.00 173.10 175.53 3kgb s ALA 24 N -1.59 3.10 -0.30 3.20 0.00 0.14 -4.54 121.76 121.78 3kgb s ALA 24 Ca 0.78 -0.07 -0.10 0.00 0.00 0.00 0.00 51.96 52.57 3kgb s ALA 24 Cb -0.31 -3.08 -0.02 0.00 0.00 0.00 0.00 23.12 19.72 3kgb s ALA 24 CO 0.33 -0.63 0.15 1.03 0.00 0.00 0.00 175.76 176.64 3kgb s ARG 25 N -5.05 3.53 0.02 0.00 0.52 -1.26 -1.35 118.95 115.37 3kgb s ARG 25 Ca 0.55 -0.59 0.01 0.00 -0.52 0.00 0.00 55.73 55.18 3kgb s ARG 25 Cb -0.11 -3.57 -0.01 0.00 0.52 0.00 0.00 34.95 31.78 3kgb s ARG 25 CO 0.51 -0.33 -0.04 1.03 0.02 0.00 0.00 175.30 176.49 3kgb s ARG 26 N 1.66 0.32 0.34 3.54 0.52 -1.11 -5.02 118.95 119.20 3kgb s ARG 26 Ca 0.06 -0.45 0.08 0.00 -0.52 0.00 0.00 55.73 54.90 3kgb s ARG 26 Cb -0.16 -0.10 -0.04 0.00 0.52 0.00 0.00 34.95 35.16 3kgb s ARG 26 CO 0.07 0.01 0.11 0.00 0.02 0.00 0.00 175.30 175.52 3kgb s MET 27 N -0.97 2.30 0.00 3.54 0.00 -1.26 -1.88 119.30 121.03 3kgb s MET 27 Ca -0.08 -1.60 0.00 0.00 0.00 0.00 0.00 55.69 54.01 3kgb s MET 27 Cb -0.07 -2.11 0.00 0.00 0.00 0.00 0.00 34.83 32.65 3kgb s MET 27 CO -0.00 0.11 0.00 2.41 0.00 0.00 0.00 175.02 177.54 3kgb n THR 32 N -1.10 0.00 -1.47 3.16 -1.04 -1.26 -4.90 114.28 107.67 3kgb n THR 32 Ca -0.03 0.00 -0.31 0.00 -2.04 0.00 0.00 64.05 61.67 3kgb n THR 32 Cb 0.62 0.00 0.08 0.00 -1.82 0.00 0.00 70.33 69.20 3kgb n THR 32 CO 0.00 0.00 0.00 -0.83 -0.64 0.00 0.00 175.07 173.60 3kgb s GLY 33 N 0.00 1.65 0.19 3.41 0.00 -1.26 -5.03 107.32 106.28 3kgb s GLY 33 Ca 0.00 0.03 -0.07 0.00 0.00 0.00 0.00 44.72 44.69 3kgb s GLY 33 CO 0.00 0.40 0.25 -0.51 0.00 0.00 0.00 173.10 173.24 3kgb s THR 34 N -3.04 0.04 -0.04 0.90 -4.23 -0.79 -3.39 115.64 105.10 3kgb s THR 34 Ca 0.60 -1.63 0.01 0.00 -1.18 0.00 0.00 61.69 59.49 3kgb s THR 34 Cb -0.15 -2.12 -0.03 0.00 1.34 0.00 0.00 72.50 71.54 3kgb s THR 34 CO 0.55 -0.18 -0.04 -0.76 -0.54 0.00 0.00 174.62 173.65 3kgb s LEU 35 N -3.04 3.31 0.03 4.79 1.43 -0.05 -2.74 118.68 122.41 3kgb s LEU 35 Ca 0.25 -0.02 -0.24 0.00 -1.03 0.00 0.00 54.13 53.09 3kgb s LEU 35 Cb 0.04 -1.81 0.06 0.00 0.03 0.00 0.00 46.19 44.51 3kgb s LEU 35 CO 0.05 0.33 0.55 -0.94 0.23 0.00 0.00 176.35 176.58 3kgb s SER 36 N -1.12 -0.49 0.21 2.29 1.04 -0.46 -0.27 113.70 114.90 3kgb s SER 36 Ca 0.15 0.28 0.02 0.00 0.48 0.00 0.00 55.95 56.88 3kgb s SER 36 Cb -0.11 0.50 -0.05 0.00 0.10 0.00 0.00 66.02 66.46 3kgb s SER 36 CO 0.05 -0.70 0.03 0.68 0.98 0.00 0.00 173.24 174.27 3kgb s VAL 37 N -2.22 0.72 -0.08 5.02 -7.23 -0.48 0.25 120.40 116.38 3kgb s VAL 37 Ca -0.06 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.12 3kgb s VAL 37 Cb -0.01 -2.30 0.02 0.00 0.56 0.00 0.00 36.38 34.65 3kgb s VAL 37 CO 0.00 -0.32 -0.11 0.12 -0.31 0.00 0.00 175.10 174.48 3kgb s PHE 38 N -3.64 1.53 0.00 2.82 5.36 -1.26 -1.18 117.98 121.61 3kgb s PHE 38 Ca 0.29 -0.64 0.00 0.00 -0.96 0.00 0.00 56.93 55.61 3kgb s PHE 38 Cb 0.06 -1.16 0.00 0.00 -0.34 0.00 0.00 43.02 41.59 3kgb s PHE 38 CO 0.08 -0.37 0.00 0.41 -1.46 0.00 0.00 175.22 173.88 3kgb n GLY 39 N 4.18 -1.00 3.27 13.12 0.00 0.60 -4.99 105.19 120.36 3kgb n GLY 39 Ca -0.20 -0.65 -0.09 0.00 0.00 0.00 0.00 46.02 45.08 3kgb n GLY 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kgb s ALA 40 N 0.00 -0.49 0.00 4.61 0.00 -0.52 -4.98 121.76 120.39 3kgb s ALA 40 Ca 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 51.96 51.54 3kgb s ALA 40 Cb 0.00 0.60 -0.00 0.00 0.00 0.00 0.00 23.12 23.72 3kgb s ALA 40 CO 0.00 -0.58 -0.01 0.99 0.00 0.00 0.00 175.76 176.16 3kgb s THR 41 N -3.85 0.03 0.02 0.00 2.01 -1.26 0.20 115.64 112.80 3kgb s THR 41 Ca 0.05 -0.20 0.01 0.00 0.31 0.00 0.00 61.69 61.86 3kgb s THR 41 Cb 0.03 -0.07 -0.02 0.00 0.01 0.00 0.00 72.50 72.46 3kgb s THR 41 CO -0.10 -0.10 -0.04 -0.04 -0.69 0.00 0.00 174.62 173.65 3kgb s MET 42 N -0.32 0.30 0.02 4.92 -1.94 -0.33 -4.99 119.30 116.96 3kgb s MET 42 Ca -0.03 -0.49 0.02 0.00 -1.71 0.00 0.00 55.69 53.47 3kgb s MET 42 Cb -0.02 -0.03 -0.01 0.00 2.01 0.00 0.00 34.83 36.78 3kgb s MET 42 CO -0.00 -0.01 -0.06 -0.98 -0.01 0.00 0.00 175.02 173.96 3kgb s ARG 43 N -1.10 0.42 -0.07 2.03 1.70 -1.26 0.28 118.95 120.95 3kgb s ARG 43 Ca -0.10 -0.42 0.01 0.00 -0.47 0.00 0.00 55.73 54.74 3kgb s ARG 43 Cb -0.07 -0.29 0.02 0.00 -0.57 0.00 0.00 34.95 34.04 3kgb s ARG 43 CO -0.00 0.07 -0.06 -0.06 -1.08 0.00 0.00 175.30 174.16 3kgb s PHE 44 N -0.70 1.03 0.26 5.89 0.08 -0.10 -4.94 117.98 119.50 3kgb s PHE 44 Ca -0.04 -0.37 -0.30 0.00 0.12 0.00 0.00 56.93 56.34 3kgb s PHE 44 Cb -0.05 -0.88 -0.09 0.00 -0.57 0.00 0.00 43.02 41.42 3kgb s PHE 44 CO -0.00 -0.29 1.10 0.45 -0.10 0.00 0.00 175.22 176.38 3kgb s SER 45 N 1.17 7.26 -0.05 1.36 0.15 -1.26 -0.99 113.70 121.34 3kgb s SER 45 Ca -0.06 2.23 0.12 0.00 0.70 0.00 0.00 55.95 58.94 3kgb s SER 45 Cb -0.14 -2.62 0.37 0.00 -1.71 0.00 0.00 66.02 61.92 3kgb s SER 45 CO -0.01 -0.16 1.30 0.18 1.20 0.00 0.00 173.24 175.75 3kgb n LEU 46 N 1.47 3.20 -4.78 3.45 4.77 0.36 -4.71 117.00 120.76 3kgb n LEU 46 Ca -0.00 -2.26 -0.32 0.00 -0.03 0.00 0.00 56.01 53.39 3kgb n LEU 46 Cb 0.45 -0.32 0.05 0.00 -2.33 0.00 0.00 43.42 41.28 3kgb n LEU 46 CO 0.54 0.72 0.73 -1.61 -1.33 0.00 0.00 177.39 176.44 3kgb s GLU 47 N -1.47 2.73 -1.57 3.23 2.02 -1.22 -3.52 118.70 118.89 3kgb s GLU 47 Ca 0.28 1.30 -0.15 0.00 0.02 0.00 0.00 54.97 56.42 3kgb s GLU 47 Cb 0.18 -1.95 0.10 0.00 0.10 0.00 0.00 34.13 32.56 3kgb s GLU 47 CO 0.14 -1.29 0.94 -3.47 0.02 0.00 0.00 175.26 171.60 3kgb n ASP 48 N -2.67 -4.49 -0.31 -0.19 4.64 -1.26 -1.37 116.55 110.88 3kgb n ASP 48 Ca 0.10 -0.83 -0.04 0.00 -1.38 0.00 0.00 54.79 52.64 3kgb n ASP 48 Cb 0.52 -3.64 -0.02 0.00 -1.04 0.00 0.00 41.12 36.95 3kgb n ASP 48 CO 0.00 0.00 0.00 0.59 -0.82 0.00 0.00 177.20 176.97 3kgb n ASN 49 N -2.79 -4.85 -4.73 1.67 4.13 -1.23 -4.92 115.26 102.54 3kgb n ASN 49 Ca 0.05 0.10 -0.42 0.00 1.68 0.00 0.00 54.58 55.99 3kgb n ASN 49 Cb 0.52 -2.71 -0.03 0.00 -1.54 0.00 0.00 39.78 36.02 3kgb n ASN 49 CO 0.00 0.00 0.00 -0.89 0.28 0.00 0.00 177.26 176.65 3kgb s THR 50 N -1.70 2.19 -0.23 3.41 2.01 -0.47 -0.29 115.64 120.56 3kgb s THR 50 Ca 0.00 0.14 0.01 0.00 0.31 0.00 0.00 61.69 62.15 3kgb s THR 50 Cb 0.00 -3.09 0.06 0.00 0.01 0.00 0.00 72.50 69.48 3kgb s THR 50 CO 0.00 0.01 -0.06 0.12 -0.69 0.00 0.00 174.62 174.01 3kgb s PHE 51 N 0.94 2.36 -1.23 4.92 5.36 -0.48 -4.42 117.98 125.43 3kgb s PHE 51 Ca 0.71 -1.71 -0.17 0.00 -0.96 0.00 0.00 56.93 54.81 3kgb s PHE 51 Cb -0.48 -1.57 -0.03 0.00 -0.34 0.00 0.00 43.02 40.60 3kgb s PHE 51 CO 0.35 -0.77 2.14 -0.35 -1.46 0.00 0.00 175.22 175.13 3kgb n PRO 52 N 4.68 2.41 -3.21 10.12 -0.04 -1.26 -3.68 135.00 144.01 3kgb n PRO 52 Ca -0.12 -2.32 -0.42 0.00 -0.04 0.00 0.00 63.50 60.59 3kgb n PRO 52 Cb 0.44 -3.14 -0.08 0.00 -0.04 0.00 0.00 33.50 30.68 3kgb n PRO 52 CO 0.00 0.00 0.00 -1.17 -0.04 0.00 0.00 175.50 174.29 3kgb s LEU 53 N 1.78 4.47 0.37 1.53 2.96 -1.26 -4.25 118.68 124.27 3kgb s LEU 53 Ca 0.51 -0.21 -0.28 0.00 -0.22 0.00 0.00 54.13 53.93 3kgb s LEU 53 Cb 0.14 -2.60 -0.11 0.00 0.50 0.00 0.00 46.19 44.11 3kgb s LEU 53 CO -0.02 -0.58 1.40 0.18 -1.32 0.00 0.00 176.35 176.01 3kgb n LEU 54 N 5.88 4.28 -0.02 -0.68 4.77 -1.26 -4.65 117.00 125.32 3kgb n LEU 54 Ca -0.04 1.21 -0.01 0.00 -0.03 0.00 0.00 56.01 57.14 3kgb n LEU 54 Cb 0.48 -1.56 -0.13 0.00 -2.33 0.00 0.00 43.42 39.88 3kgb n LEU 54 CO 0.48 -0.14 -0.70 0.35 -1.33 0.00 0.00 177.39 176.05 3kgb n THR 55 N 0.34 1.00 0.49 -5.08 -2.24 -1.26 -4.31 114.28 103.22 3kgb n THR 55 Ca 0.03 -0.71 0.11 0.00 -2.27 0.00 0.00 64.05 61.21 3kgb n THR 55 Cb 0.38 -0.49 0.44 0.00 -2.10 0.00 0.00 70.33 68.55 3kgb n THR 55 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 3kgb n THR 56 N -2.71 0.81 -3.64 4.28 -2.24 -1.26 0.40 114.28 109.92 3kgb n THR 56 Ca -0.17 0.17 -0.06 0.00 -2.27 0.00 0.00 64.05 61.72 3kgb n THR 56 Cb 0.89 -1.01 -0.07 0.00 -2.10 0.00 0.00 70.33 68.04 3kgb n THR 56 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 3kgb s ARG 57 N -3.18 0.66 0.16 -0.78 3.52 -1.26 -4.54 118.95 113.53 3kgb s ARG 57 Ca 0.06 1.16 -0.34 0.00 -0.13 0.00 0.00 55.73 56.48 3kgb s ARG 57 Cb 0.10 0.15 -0.15 0.00 -1.56 0.00 0.00 34.95 33.49 3kgb s ARG 57 CO 0.38 -0.14 1.43 -2.13 -0.81 0.00 0.00 175.30 174.03 3kgb n ARG 58 N 4.27 1.74 -4.18 5.12 0.63 -1.26 -4.72 116.66 118.26 3kgb n ARG 58 Ca -0.20 0.63 -0.34 0.00 -0.92 0.00 0.00 57.85 57.02 3kgb n ARG 58 Cb 0.59 -2.31 -0.08 0.00 0.45 0.00 0.00 32.46 31.11 3kgb n ARG 58 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 3kgb s VAL 59 N 0.47 4.68 -1.15 5.15 1.01 -1.26 -5.02 120.40 124.29 3kgb s VAL 59 Ca 0.77 -0.24 -0.21 0.00 0.00 0.00 0.00 61.98 62.30 3kgb s VAL 59 Cb -0.77 -3.05 -0.06 0.00 0.00 0.00 0.00 36.38 32.50 3kgb s VAL 59 CO 0.44 0.50 1.91 0.33 0.00 0.00 0.00 175.10 178.28 3kgb n PHE 60 N 1.72 3.01 -0.21 5.22 7.35 -1.26 -4.79 117.46 128.49 3kgb n PHE 60 Ca -0.17 -1.90 0.01 0.00 -0.76 0.00 0.00 57.45 54.63 3kgb n PHE 60 Cb 0.53 -2.44 0.13 0.00 0.35 0.00 0.00 39.48 38.05 3kgb n PHE 60 CO 0.00 0.00 0.00 -0.92 -0.76 0.00 0.00 176.76 175.08 3kgb h TYR 61 N 8.69 0.38 -0.79 -5.13 3.20 -1.99 -0.87 116.97 120.46 3kgb h TYR 61 Ca 0.33 0.03 -0.01 0.00 3.14 0.00 0.00 58.73 62.22 3kgb h TYR 61 Cb 0.85 -0.07 -0.04 0.00 1.54 0.00 0.00 36.73 39.01 3kgb h TYR 61 CO 1.28 0.07 0.45 -0.09 -1.64 0.00 0.00 178.16 178.22 3kgb h ARG 62 N 0.39 1.09 -0.17 1.82 2.43 -2.00 -1.50 114.38 116.44 3kgb h ARG 62 Ca 0.33 -0.12 0.02 0.00 -0.81 0.00 0.00 59.98 59.41 3kgb h ARG 62 Cb 0.45 -0.22 -0.02 0.00 -0.42 0.00 0.00 29.97 29.76 3kgb h ARG 62 CO -0.35 0.79 0.02 0.78 -1.51 0.00 0.00 179.97 179.70 3kgb h GLY 63 N 1.09 0.17 0.00 2.80 0.00 -1.59 -1.23 103.07 104.32 3kgb h GLY 63 Ca 0.28 -0.00 0.09 0.00 0.00 0.00 0.00 47.33 47.70 3kgb h GLY 63 CO -0.05 -0.01 -0.18 -2.08 0.00 0.00 0.00 176.54 174.22 3kgb h VAL 64 N 0.08 0.43 0.30 4.60 2.07 -0.50 -0.52 116.25 122.71 3kgb h VAL 64 Ca 0.08 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.58 3kgb h VAL 64 Cb 0.08 0.43 0.00 0.00 -1.52 0.00 0.00 31.29 30.28 3kgb h VAL 64 CO -0.11 0.00 -0.14 0.58 0.02 0.00 0.00 177.57 177.92 3kgb h VAL 65 N -0.10 0.69 -0.81 2.57 2.07 -1.06 -1.16 116.25 118.45 3kgb h VAL 65 Ca 0.21 -0.66 0.01 0.00 0.82 0.00 0.00 66.70 67.08 3kgb h VAL 65 Cb 0.42 1.01 -0.04 0.00 -1.52 0.00 0.00 31.29 31.16 3kgb h VAL 65 CO -0.49 0.12 0.54 -0.33 0.02 0.00 0.00 177.57 177.43 3kgb h GLU 66 N -0.79 1.06 -0.39 1.57 4.39 -1.13 0.17 114.58 119.47 3kgb h GLU 66 Ca -0.04 -0.06 -0.12 0.00 0.34 0.00 0.00 59.36 59.48 3kgb h GLU 66 Cb 0.51 -0.24 -0.01 0.00 -0.10 0.00 0.00 28.75 28.91 3kgb h GLU 66 CO 0.07 0.70 -0.24 1.49 -1.16 0.00 0.00 179.01 179.87 3kgb h GLU 67 N 1.09 0.78 -0.13 2.33 4.81 -1.11 0.93 114.58 123.27 3kgb h GLU 67 Ca 0.30 -0.32 -0.01 0.00 -0.13 0.00 0.00 59.36 59.20 3kgb h GLU 67 Cb -0.11 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.23 3kgb h GLU 67 CO -0.07 0.94 0.03 1.25 -0.73 0.00 0.00 179.01 180.43 3kgb h LEU 68 N 0.67 0.21 -1.15 1.64 5.85 -0.62 -1.32 115.31 120.59 3kgb h LEU 68 Ca 0.09 -0.23 -0.02 0.00 0.84 0.00 0.00 57.88 58.55 3kgb h LEU 68 Cb 0.75 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.70 3kgb h LEU 68 CO 0.06 0.39 0.31 -0.07 -0.34 0.00 0.00 178.44 178.79 3kgb h LEU 69 N 0.02 0.82 0.22 2.25 3.38 -0.68 -0.47 115.31 120.85 3kgb h LEU 69 Ca 0.04 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 57.93 3kgb h LEU 69 Cb 0.26 -0.21 -0.00 0.00 0.09 0.00 0.00 40.66 40.80 3kgb h LEU 69 CO 0.00 0.69 -0.14 0.15 0.09 0.00 0.00 178.44 179.23 3kgb h PHE 70 N 0.91 -0.36 -0.97 1.13 3.57 -0.78 -0.96 116.94 119.47 3kgb h PHE 70 Ca 0.22 -0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.76 3kgb h PHE 70 Cb 0.09 0.13 -0.06 0.00 2.79 0.00 0.00 35.95 38.90 3kgb h PHE 70 CO 0.01 -0.22 0.64 0.74 -2.23 0.00 0.00 178.31 177.25 3kgb h PHE 71 N -0.35 1.19 0.00 0.41 0.04 -0.89 -2.36 116.94 114.99 3kgb h PHE 71 Ca -0.02 0.03 -0.05 0.00 2.80 0.00 0.00 57.97 60.73 3kgb h PHE 71 Cb 0.29 -0.40 -0.01 0.00 2.20 0.00 0.00 35.95 38.04 3kgb h PHE 71 CO -0.09 0.69 -0.22 -0.07 -0.60 0.00 0.00 178.31 178.02 3kgb h LEU 72 N 1.23 0.00 0.00 1.54 3.38 -0.75 -0.65 115.31 120.06 3kgb h LEU 72 Ca 0.38 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.35 3kgb h LEU 72 Cb -0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 3kgb h LEU 72 CO -0.12 0.22 0.00 0.54 0.09 0.00 0.00 178.44 179.17 3kgb n ARG 73 N -3.57 0.06 -1.03 1.13 1.74 -0.39 -4.42 116.66 110.17 3kgb n ARG 73 Ca -0.01 0.04 -0.01 0.00 -0.77 0.00 0.00 57.85 57.10 3kgb n ARG 73 Cb 0.37 -1.50 -0.00 0.00 -1.02 0.00 0.00 32.46 30.30 3kgb n ARG 73 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kgb n GLY 74 N 1.19 0.47 3.88 -0.13 0.00 -0.25 -5.02 105.19 105.34 3kgb n GLY 74 Ca 0.07 -0.99 -0.30 0.00 0.00 0.00 0.00 46.02 44.80 3kgb n GLY 74 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kgb s GLU 75 N -2.01 3.78 0.00 1.61 2.02 -1.04 -4.29 118.70 118.77 3kgb s GLU 75 Ca 0.00 0.44 0.20 0.00 0.02 0.00 0.00 54.97 55.63 3kgb s GLU 75 Cb 0.00 -2.42 0.33 0.00 0.10 0.00 0.00 34.13 32.14 3kgb s GLU 75 CO 0.00 -0.00 1.12 0.25 0.02 0.00 0.00 175.26 176.65 3kgb n THR 76 N -1.20 0.00 -3.83 3.63 -2.24 -1.26 -4.63 114.28 104.74 3kgb n THR 76 Ca 0.02 -0.77 -0.30 0.00 -2.27 0.00 0.00 64.05 60.73 3kgb n THR 76 Cb 0.54 0.88 -0.15 0.00 -2.10 0.00 0.00 70.33 69.49 3kgb n THR 76 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3kgb s ASP 77 N -1.76 3.89 0.00 3.42 1.01 -1.26 -1.67 116.67 120.31 3kgb s ASP 77 Ca 0.26 -1.44 0.14 0.00 0.71 0.00 0.00 52.55 52.23 3kgb s ASP 77 Cb 0.30 -1.02 0.84 0.00 1.01 0.00 0.00 42.92 44.05 3kgb s ASP 77 CO -0.13 -0.34 1.26 -1.54 0.21 0.00 0.00 175.17 174.63 3kgb n SER 78 N 4.75 0.00 -0.13 0.27 3.41 -1.26 -1.49 113.62 119.17 3kgb n SER 78 Ca -0.05 -0.53 -0.10 0.00 -0.26 0.00 0.00 58.87 57.93 3kgb n SER 78 Cb 0.43 0.00 0.03 0.00 -0.26 0.00 0.00 64.21 64.41 3kgb n SER 78 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 3kgb h LYS 79 N 0.00 0.92 -0.55 4.33 1.57 -1.97 -1.55 116.57 119.32 3kgb h LYS 79 Ca 0.00 -0.39 0.11 0.00 -1.87 0.00 0.00 60.65 58.50 3kgb h LYS 79 Cb 0.00 -0.03 -0.09 0.00 0.08 0.00 0.00 32.23 32.19 3kgb h LYS 79 CO 0.00 1.05 -0.01 -0.24 -0.57 0.00 0.00 179.45 179.68 3kgb h VAL 80 N 0.79 0.56 -0.24 0.50 3.04 -1.69 -2.01 116.25 117.19 3kgb h VAL 80 Ca 0.10 -0.04 -0.07 0.00 -1.01 0.00 0.00 66.70 65.68 3kgb h VAL 80 Cb 0.79 0.44 -0.01 0.00 -2.01 0.00 0.00 31.29 30.50 3kgb h VAL 80 CO 0.07 0.02 -0.13 -0.07 -1.01 0.00 0.00 177.57 176.44 3kgb h LEU 81 N 0.11 0.54 -0.64 3.16 4.07 -1.71 -3.17 115.31 117.66 3kgb h LEU 81 Ca 0.28 -0.42 0.07 0.00 0.08 0.00 0.00 57.88 57.89 3kgb h LEU 81 Cb 0.43 -0.15 -0.06 0.00 1.08 0.00 0.00 40.66 41.97 3kgb h LEU 81 CO -0.47 0.84 0.33 -0.33 -1.08 0.00 0.00 178.44 177.73 3kgb h GLU 82 N 0.23 0.59 0.00 1.13 3.07 -1.04 0.34 114.58 118.89 3kgb h GLU 82 Ca 0.05 -0.04 0.00 0.00 -0.50 0.00 0.00 59.36 58.88 3kgb h GLU 82 Cb 0.64 -0.13 0.00 0.00 -0.84 0.00 0.00 28.75 28.42 3kgb h GLU 82 CO 0.04 0.39 0.00 0.36 -1.40 0.00 0.00 179.01 178.40 3kgb n LYS 83 N -4.84 0.71 -0.12 2.33 2.85 -0.78 -1.93 118.16 116.38 3kgb n LYS 83 Ca 0.08 0.00 0.05 0.00 -1.05 0.00 0.00 58.31 57.39 3kgb n LYS 83 Cb 0.20 -1.02 0.07 0.00 -0.65 0.00 0.00 35.03 33.63 3kgb n LYS 83 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 3kgb n LYS 84 N -0.52 1.35 -1.54 -1.58 5.02 0.07 -5.01 118.16 115.96 3kgb n LYS 84 Ca 0.01 -1.89 -0.00 0.00 -2.02 0.00 0.00 58.31 54.40 3kgb n LYS 84 Cb 0.00 -1.13 -0.00 0.00 -0.02 0.00 0.00 35.03 33.88 3kgb n LYS 84 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kgb n GLY 85 N -0.86 0.38 2.92 0.72 0.00 -0.81 -5.03 105.19 102.51 3kgb n GLY 85 Ca 0.08 -0.98 -0.23 0.00 0.00 0.00 0.00 46.02 44.89 3kgb n GLY 85 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kgb s VAL 86 N -2.00 0.83 -0.16 1.61 1.01 -1.00 -4.96 120.40 115.72 3kgb s VAL 86 Ca 0.00 -0.25 -0.22 0.00 0.00 0.00 0.00 61.98 61.51 3kgb s VAL 86 Cb 0.00 -0.83 -0.03 0.00 0.00 0.00 0.00 36.38 35.53 3kgb s VAL 86 CO 0.00 0.30 0.67 0.00 0.00 0.00 0.00 175.10 176.08 3kgb s ARG 87 N 1.13 4.29 -0.32 2.72 3.03 -1.26 -2.69 118.95 125.85 3kgb s ARG 87 Ca -0.07 0.74 -0.41 0.00 2.03 0.00 0.00 55.73 58.02 3kgb s ARG 87 Cb -0.14 -3.54 -0.16 0.00 -1.03 0.00 0.00 34.95 30.08 3kgb s ARG 87 CO -0.01 -0.16 1.76 -3.47 -1.13 0.00 0.00 175.30 172.29 3kgb n ASP 109 N 4.70 2.21 0.01 -2.89 4.64 -1.26 -5.08 116.55 118.88 3kgb n ASP 109 Ca -0.01 1.05 0.11 0.00 -1.38 0.00 0.00 54.79 54.57 3kgb n ASP 109 Cb 0.50 -1.11 0.02 0.00 -1.04 0.00 0.00 41.12 39.49 3kgb n ASP 109 CO 0.00 0.00 0.00 0.18 -0.82 0.00 0.00 177.20 176.56 3kgb n LEU 110 N 5.48 0.65 0.00 -2.67 4.77 -0.67 -4.95 117.00 119.60 3kgb n LEU 110 Ca 0.28 -0.12 0.00 0.00 -0.03 0.00 0.00 56.01 56.15 3kgb n LEU 110 Cb 0.11 -0.10 0.00 0.00 -2.33 0.00 0.00 43.42 41.10 3kgb n LEU 110 CO 0.82 0.10 0.00 0.61 -1.33 0.00 0.00 177.39 177.59 3kgb n GLY 111 N 1.41 -1.75 2.46 -0.72 0.00 -1.26 -4.54 105.19 100.80 3kgb n GLY 111 Ca 0.03 -1.68 -0.40 0.00 0.00 0.00 0.00 46.02 43.97 3kgb n GLY 111 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kgb n PRO 112 N 0.00 4.15 0.00 1.61 -0.04 -1.26 -4.84 135.00 134.62 3kgb n PRO 112 Ca 0.00 -3.01 0.00 0.00 -0.04 0.00 0.00 63.50 60.45 3kgb n PRO 112 Cb 0.00 -2.74 0.00 0.00 -0.04 0.00 0.00 33.50 30.72 3kgb n PRO 112 CO 0.00 0.00 0.00 0.44 -0.04 0.00 0.00 175.50 175.90 3kgb n ILE 113 N 2.61 0.00 -0.03 0.52 -6.64 -1.26 -4.54 119.36 110.02 3kgb n ILE 113 Ca 0.66 0.00 -0.13 0.00 -1.77 0.00 0.00 62.75 61.50 3kgb n ILE 113 Cb 0.26 -1.28 -0.09 0.00 -1.44 0.00 0.00 39.64 37.09 3kgb n ILE 113 CO 0.00 0.00 0.00 1.88 -1.77 0.00 0.00 176.55 176.66 3kgb h TYR 114 N -1.19 -1.46 -0.72 4.28 -1.99 -1.93 -1.73 116.97 112.23 3kgb h TYR 114 Ca 0.00 0.06 0.15 0.00 2.00 0.00 0.00 58.73 60.94 3kgb h TYR 114 Cb 0.00 0.66 -0.11 0.00 2.00 0.00 0.00 36.73 39.28 3kgb h TYR 114 CO 0.00 -0.48 0.16 0.78 -0.00 0.00 0.00 178.16 178.62 3kgb h GLY 115 N -0.49 0.97 0.43 3.88 0.00 -1.85 0.23 103.07 106.23 3kgb h GLY 115 Ca 0.03 -0.02 0.06 0.00 0.00 0.00 0.00 47.33 47.40 3kgb h GLY 115 CO -0.42 -0.19 -0.05 -2.75 0.00 0.00 0.00 176.54 173.13 3kgb h PHE 116 N 0.25 -0.10 -0.61 5.60 3.57 -1.50 0.17 116.94 124.32 3kgb h PHE 116 Ca 0.40 0.03 -0.07 0.00 3.53 0.00 0.00 57.97 61.86 3kgb h PHE 116 Cb 0.67 0.09 -0.03 0.00 2.79 0.00 0.00 35.95 39.48 3kgb h PHE 116 CO -0.27 -0.10 0.11 1.96 -2.23 0.00 0.00 178.31 177.77 3kgb h GLN 117 N 0.04 0.98 -0.17 1.11 1.08 -0.84 0.60 115.11 117.91 3kgb h GLN 117 Ca 0.15 -0.24 -0.02 0.00 -1.45 0.00 0.00 58.65 57.09 3kgb h GLN 117 Cb 0.22 -0.13 -0.01 0.00 -0.05 0.00 0.00 27.48 27.52 3kgb h GLN 117 CO -0.30 0.90 0.02 -1.49 -0.95 0.00 0.00 178.83 177.02 3kgb h TRP 118 N 0.93 0.30 0.00 2.96 4.06 -0.20 -3.08 115.95 120.92 3kgb h TRP 118 Ca 0.19 -0.04 -0.03 0.00 2.06 0.00 0.00 58.89 61.07 3kgb h TRP 118 Cb 0.39 -0.08 -0.01 0.00 -1.00 0.00 0.00 29.16 28.46 3kgb h TRP 118 CO 0.03 0.45 -2.02 0.54 -3.56 0.00 0.00 178.44 173.88 3kgb n ARG 119 N -4.77 0.66 -2.70 0.49 1.74 0.57 -1.08 116.66 111.57 3kgb n ARG 119 Ca -0.05 -0.18 -0.07 0.00 -0.77 0.00 0.00 57.85 56.79 3kgb n ARG 119 Cb 0.19 -1.52 0.04 0.00 -1.02 0.00 0.00 32.46 30.14 3kgb n ARG 119 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 3kgb n HIS 120 N -2.31 1.33 -1.71 -1.55 8.25 0.21 -2.67 115.22 116.77 3kgb n HIS 120 Ca -0.06 -2.54 -0.43 0.00 -0.26 0.00 0.00 57.72 54.43 3kgb n HIS 120 Cb 0.62 -0.31 -0.03 0.00 1.12 0.00 0.00 29.99 31.39 3kgb n HIS 120 CO 0.00 0.00 0.00 0.34 0.64 0.00 0.00 176.34 177.32 3kgb n PHE 121 N -0.30 2.67 -0.64 4.41 7.35 -0.79 -2.11 117.46 128.05 3kgb n PHE 121 Ca 0.10 0.04 0.00 0.00 -0.76 0.00 0.00 57.45 56.84 3kgb n PHE 121 Cb 0.81 -2.67 0.00 0.00 0.35 0.00 0.00 39.48 37.97 3kgb n PHE 121 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 3kgb n GLY 122 N 3.94 1.02 3.81 7.13 0.00 -1.26 -1.23 105.19 118.59 3kgb n GLY 122 Ca 0.16 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.85 3kgb n GLY 122 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kgb s ALA 123 N -3.36 2.90 -0.08 4.61 0.00 -0.90 -4.84 121.76 120.09 3kgb s ALA 123 Ca 0.00 0.50 -0.30 0.00 0.00 0.00 0.00 51.96 52.16 3kgb s ALA 123 Cb 0.00 -3.22 -0.04 0.00 0.00 0.00 0.00 23.12 19.86 3kgb s ALA 123 CO 0.00 -0.30 1.45 1.03 0.00 0.00 0.00 175.76 177.94 3kgb s ARG 124 N -3.42 4.23 -0.10 0.00 1.81 -1.26 -4.98 118.95 115.22 3kgb s ARG 124 Ca 0.65 1.94 -0.23 0.00 -1.72 0.00 0.00 55.73 56.37 3kgb s ARG 124 Cb -0.14 -3.80 -0.03 0.00 -0.45 0.00 0.00 34.95 30.52 3kgb s ARG 124 CO 0.22 -0.73 0.70 -0.47 -0.68 0.00 0.00 175.30 174.35 3kgb s TYR 125 N 3.43 3.52 0.00 -0.53 5.04 -1.26 -4.98 117.35 122.57 3kgb s TYR 125 Ca 0.64 1.19 0.00 0.00 -2.44 0.00 0.00 57.07 56.47 3kgb s TYR 125 Cb -0.28 -2.83 0.00 0.00 0.35 0.00 0.00 41.96 39.20 3kgb s TYR 125 CO 0.23 0.00 0.00 -1.91 -1.34 0.00 0.00 175.55 172.54 3kgb n GLU 126 N 4.18 0.00 -4.20 4.97 4.07 -1.26 -5.06 120.64 123.34 3kgb n GLU 126 Ca -0.01 0.00 -0.12 0.00 -0.06 0.00 0.00 57.16 56.98 3kgb n GLU 126 Cb 0.51 -0.01 -0.10 0.00 -0.06 0.00 0.00 31.44 31.77 3kgb n GLU 126 CO 0.00 0.00 0.00 -0.08 -0.06 0.00 0.00 177.13 176.99 3kgb s THR 127 N -0.07 0.48 0.36 6.31 -1.32 -1.26 -5.05 115.64 115.10 3kgb s THR 127 Ca 0.00 -1.95 0.11 0.00 -1.21 0.00 0.00 61.69 58.64 3kgb s THR 127 Cb 0.00 -2.04 0.10 0.00 -1.51 0.00 0.00 72.50 69.05 3kgb s THR 127 CO 0.00 -0.52 1.83 0.77 -2.21 0.00 0.00 174.62 174.49 3kgb h SER 128 N 2.78 0.10 -0.05 8.08 4.64 -1.95 -2.75 113.55 124.40 3kgb h SER 128 Ca -0.36 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 60.93 3kgb h SER 128 Cb 1.20 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 63.26 3kgb h SER 128 CO 0.62 0.41 0.00 0.00 -0.87 0.00 0.00 176.83 176.99 3kgb n ALA 129 N -2.48 2.52 -2.57 5.18 0.00 -1.26 -4.67 120.51 117.23 3kgb n ALA 129 Ca -0.02 -0.13 -0.21 0.00 0.00 0.00 0.00 53.44 53.08 3kgb n ALA 129 Cb 0.38 -1.07 -0.03 0.00 0.00 0.00 0.00 19.45 18.73 3kgb n ALA 129 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3kgb s SER 130 N -1.15 5.53 -0.12 0.00 0.15 -1.04 -5.11 113.70 111.96 3kgb s SER 130 Ca 0.11 -0.36 -0.04 0.00 0.70 0.00 0.00 55.95 56.36 3kgb s SER 130 Cb 0.05 -1.15 -0.04 0.00 -1.71 0.00 0.00 66.02 63.18 3kgb s SER 130 CO 0.08 -0.30 0.04 -0.55 1.20 0.00 0.00 173.24 173.71 3kgb s SER 131 N -4.01 5.56 -0.01 5.45 0.15 -1.26 -4.98 113.70 114.61 3kgb s SER 131 Ca 0.40 0.19 0.01 0.00 0.70 0.00 0.00 55.95 57.25 3kgb s SER 131 Cb -0.07 -1.72 0.01 0.00 -1.71 0.00 0.00 66.02 62.53 3kgb s SER 131 CO 0.27 0.33 0.82 -1.22 1.20 0.00 0.00 173.24 174.65 3kgb n TYR 132 N 2.45 0.00 -1.68 3.44 4.01 -1.26 -5.03 117.16 119.10 3kgb n TYR 132 Ca -0.18 -0.32 -0.49 0.00 -0.16 0.00 0.00 57.90 56.75 3kgb n TYR 132 Cb 0.54 -0.04 -0.05 0.00 -0.31 0.00 0.00 39.34 39.48 3kgb n TYR 132 CO 0.00 0.00 0.00 0.39 -0.46 0.00 0.00 176.86 176.79 3kgb n GLU 133 N -0.34 2.03 -0.94 -0.72 4.71 -1.26 -0.49 120.64 123.63 3kgb n GLU 133 Ca 0.01 0.74 0.00 0.00 -0.01 0.00 0.00 57.16 57.90 3kgb n GLU 133 Cb 0.38 -2.54 0.00 0.00 -1.01 0.00 0.00 31.44 28.26 3kgb n GLU 133 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 3kgb n GLY 134 N 4.08 0.60 3.38 0.62 0.00 -1.26 -5.03 105.19 107.58 3kgb n GLY 134 Ca 0.22 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.90 3kgb n GLY 134 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kgb s LYS 135 N -0.06 3.43 0.03 1.61 -2.85 0.36 -5.02 119.74 117.24 3kgb s LYS 135 Ca 0.00 -0.65 0.00 0.00 -1.00 0.00 0.00 55.97 54.32 3kgb s LYS 135 Cb 0.00 -2.73 0.00 0.00 -2.06 0.00 0.00 37.83 33.04 3kgb s LYS 135 CO 0.00 0.16 0.00 0.41 0.10 0.00 0.00 175.35 176.02 3kgb n GLY 136 N 3.69 -1.65 3.67 0.59 0.00 -1.26 -4.44 105.19 105.80 3kgb n GLY 136 Ca -0.18 -1.49 -0.40 0.00 0.00 0.00 0.00 46.02 43.95 3kgb n GLY 136 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kgb s VAL 137 N -1.58 5.05 -1.22 1.61 1.01 -0.36 -4.65 120.40 120.25 3kgb s VAL 137 Ca 0.00 1.16 -0.18 0.00 0.00 0.00 0.00 61.98 62.96 3kgb s VAL 137 Cb 0.00 -3.93 0.08 0.00 0.00 0.00 0.00 36.38 32.54 3kgb s VAL 137 CO 0.00 0.16 1.62 -0.62 0.00 0.00 0.00 175.10 176.26 3kgb s ASP 138 N 1.08 6.81 0.49 3.32 -1.08 -1.09 -1.88 116.67 124.31 3kgb s ASP 138 Ca 0.29 -2.34 0.14 0.00 -0.52 0.00 0.00 52.55 50.11 3kgb s ASP 138 Cb -0.16 -2.54 1.14 0.00 -1.46 0.00 0.00 42.92 39.90 3kgb s ASP 138 CO 0.11 -1.16 2.11 1.56 0.52 0.00 0.00 175.17 178.31 3kgb h GLN 139 N 7.94 0.13 -0.14 4.34 4.20 -1.32 -1.42 115.11 128.84 3kgb h GLN 139 Ca 0.38 -0.01 -0.04 0.00 0.06 0.00 0.00 58.65 59.03 3kgb h GLN 139 Cb 0.90 -0.03 -0.00 0.00 0.30 0.00 0.00 27.48 28.65 3kgb h GLN 139 CO 1.41 0.11 -0.08 0.82 -0.67 0.00 0.00 178.83 180.42 3kgb h ILE 140 N 0.13 1.32 -0.61 2.54 1.08 -1.87 -0.18 117.51 119.92 3kgb h ILE 140 Ca 0.03 -1.13 -0.06 0.00 -0.39 0.00 0.00 64.86 63.31 3kgb h ILE 140 Cb 0.02 1.77 -0.03 0.00 -3.07 0.00 0.00 36.82 35.52 3kgb h ILE 140 CO -0.00 0.33 0.13 0.00 -0.69 0.00 0.00 178.15 177.91 3kgb h ALA 141 N 0.66 1.07 -0.40 1.87 0.00 -1.85 -1.08 119.26 119.52 3kgb h ALA 141 Ca 0.03 -0.24 -0.09 0.00 0.00 0.00 0.00 54.91 54.62 3kgb h ALA 141 Cb 0.55 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 3kgb h ALA 141 CO 0.02 0.61 -0.11 1.03 0.00 0.00 0.00 179.25 180.81 3kgb h SER 142 N 0.92 0.70 -0.19 0.00 0.87 -1.11 -1.60 113.55 113.15 3kgb h SER 142 Ca 0.19 -0.20 -0.10 0.00 -1.23 0.00 0.00 61.79 60.45 3kgb h SER 142 Cb 0.36 -0.19 -0.00 0.00 -0.44 0.00 0.00 62.40 62.13 3kgb h SER 142 CO 0.00 0.83 -0.27 0.00 -0.53 0.00 0.00 176.83 176.86 3kgb h ALA 143 N 1.23 0.28 -0.59 6.23 0.00 -0.34 -1.87 119.26 124.22 3kgb h ALA 143 Ca 0.11 -0.39 -0.06 0.00 0.00 0.00 0.00 54.91 54.57 3kgb h ALA 143 Cb 0.56 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 3kgb h ALA 143 CO 0.03 0.28 0.13 0.82 0.00 0.00 0.00 179.25 180.52 3kgb h ILE 144 N 0.17 1.25 -0.23 0.00 2.04 -1.19 0.21 117.51 119.77 3kgb h ILE 144 Ca 0.02 -0.92 0.01 0.00 1.00 0.00 0.00 64.86 64.97 3kgb h ILE 144 Cb 0.85 0.72 -0.02 0.00 -0.74 0.00 0.00 36.82 37.63 3kgb h ILE 144 CO 0.06 0.34 0.12 0.00 0.00 0.00 0.00 178.15 178.67 3kgb h ALA 145 N 1.03 0.27 -0.57 1.87 0.00 -1.29 -1.76 119.26 118.82 3kgb h ALA 145 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.09 3kgb h ALA 145 Cb 0.36 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 3kgb h ALA 145 CO 0.00 -0.28 0.35 0.00 0.00 0.00 0.00 179.25 179.33 3kgb h ALA 146 N 1.11 0.72 -0.95 0.00 0.00 -1.03 0.25 119.26 119.36 3kgb h ALA 146 Ca 0.09 -0.06 0.15 0.00 0.00 0.00 0.00 54.91 55.09 3kgb h ALA 146 Cb 0.01 -0.23 -0.08 0.00 0.00 0.00 0.00 17.79 17.49 3kgb h ALA 146 CO -0.05 0.18 0.60 0.82 0.00 0.00 0.00 179.25 180.80 3kgb h ILE 147 N 0.76 0.83 0.23 0.00 2.04 -0.50 0.23 117.51 121.09 3kgb h ILE 147 Ca 0.20 -0.27 -0.33 0.00 1.00 0.00 0.00 64.86 65.47 3kgb h ILE 147 Cb -0.04 -0.02 0.04 0.00 -0.74 0.00 0.00 36.82 36.06 3kgb h ILE 147 CO -0.04 0.14 -1.44 0.03 0.00 0.00 0.00 178.15 176.84 3kgb h ARG 148 N 0.77 0.55 0.06 2.37 3.08 -0.39 -3.22 114.38 117.60 3kgb h ARG 148 Ca 0.49 -0.90 -0.32 0.00 0.07 0.00 0.00 59.98 59.32 3kgb h ARG 148 Cb 0.72 0.33 -0.03 0.00 0.08 0.00 0.00 29.97 31.06 3kgb h ARG 148 CO -0.25 1.43 -1.80 0.00 -1.07 0.00 0.00 179.97 178.27 3kgb h ALA 149 N 0.20 0.61 -1.80 0.04 0.00 -0.79 -3.42 119.26 114.11 3kgb h ALA 149 Ca -0.24 -1.42 -0.50 0.00 0.00 0.00 0.00 54.91 52.76 3kgb h ALA 149 Cb 2.13 0.56 -0.37 0.00 0.00 0.00 0.00 17.79 20.11 3kgb h ALA 149 CO 0.27 1.46 -1.08 -1.71 0.00 0.00 0.00 179.25 178.19 3kgb n ASN 150 N -3.24 0.13 -0.03 0.00 4.05 0.78 -5.00 115.26 111.96 3kgb n ASN 150 Ca -0.22 -2.89 0.15 0.00 0.45 0.00 0.00 54.58 52.06 3kgb n ASN 150 Cb 1.05 -0.38 0.58 0.00 1.23 0.00 0.00 39.78 42.27 3kgb n ASN 150 CO 0.00 0.00 0.00 1.55 -3.05 0.00 0.00 177.26 175.76 3kgb h PRO 151 N 3.58 0.22 0.00 1.20 0.13 -1.55 0.43 132.00 135.99 3kgb h PRO 151 Ca 0.06 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 65.18 3kgb h PRO 151 Cb 0.93 -0.05 0.00 0.00 0.13 0.00 0.00 31.00 32.01 3kgb h PRO 151 CO 0.45 0.14 0.00 0.00 -0.23 0.00 0.00 178.00 178.37 3kgb n ALA 152 N -2.57 2.31 -1.75 -0.56 0.00 -1.26 -3.52 120.51 113.16 3kgb n ALA 152 Ca 0.09 -0.12 -0.39 0.00 0.00 0.00 0.00 53.44 53.02 3kgb n ALA 152 Cb 0.44 -1.30 0.04 0.00 0.00 0.00 0.00 19.45 18.63 3kgb n ALA 152 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3kgb n SER 153 N -0.92 2.86 -1.22 0.00 2.88 0.14 -4.91 113.62 112.45 3kgb n SER 153 Ca 0.14 1.01 0.11 0.00 -1.33 0.00 0.00 58.87 58.80 3kgb n SER 153 Cb 0.06 -1.59 0.28 0.00 -0.75 0.00 0.00 64.21 62.22 3kgb n SER 153 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 3kgb n ARG 154 N -0.84 2.70 -0.17 -1.46 1.74 -1.26 -4.49 116.66 112.88 3kgb n ARG 154 Ca 0.09 -2.52 0.09 0.00 -0.77 0.00 0.00 57.85 54.75 3kgb n ARG 154 Cb 0.44 -1.52 0.15 0.00 -1.02 0.00 0.00 32.46 30.51 3kgb n ARG 154 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 3kgb n ARG 155 N 1.46 1.30 -2.35 5.56 1.74 -1.26 -4.89 116.66 118.23 3kgb n ARG 155 Ca 0.22 -2.67 -0.43 0.00 -0.77 0.00 0.00 57.85 54.20 3kgb n ARG 155 Cb 0.59 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.53 3kgb n ARG 155 CO 0.00 0.00 0.00 -0.89 -1.52 0.00 0.00 177.63 175.22 3kgb n ILE 156 N -1.36 4.03 -4.86 0.55 5.41 -1.26 -4.93 119.36 116.94 3kgb n ILE 156 Ca 0.16 -4.06 -0.32 0.00 1.00 0.00 0.00 62.75 59.54 3kgb n ILE 156 Cb 0.65 -2.44 -0.13 0.00 -0.71 0.00 0.00 39.64 37.00 3kgb n ILE 156 CO 0.00 0.00 0.00 -0.69 0.00 0.00 0.00 176.55 175.86 3kgb s VAL 157 N 2.02 2.79 -0.09 1.39 1.01 -1.26 -1.16 120.40 125.10 3kgb s VAL 157 Ca 0.45 -0.98 0.02 0.00 0.00 0.00 0.00 61.98 61.47 3kgb s VAL 157 Cb 0.07 -2.11 0.01 0.00 0.00 0.00 0.00 36.38 34.35 3kgb s VAL 157 CO -0.01 0.48 -0.13 -0.69 0.00 0.00 0.00 175.10 174.75 3kgb s VAL 158 N -0.80 1.28 -0.06 2.92 1.01 0.31 -4.94 120.40 120.12 3kgb s VAL 158 Ca 0.13 -0.53 0.03 0.00 0.00 0.00 0.00 61.98 61.61 3kgb s VAL 158 Cb -0.10 -1.18 -0.02 0.00 0.00 0.00 0.00 36.38 35.07 3kgb s VAL 158 CO 0.02 0.39 -0.15 -0.55 0.00 0.00 0.00 175.10 174.81 3kgb s SER 159 N 0.88 3.92 -0.03 3.32 0.15 -1.26 -1.18 113.70 119.50 3kgb s SER 159 Ca -0.10 -0.25 0.18 0.00 0.70 0.00 0.00 55.95 56.48 3kgb s SER 159 Cb -0.15 -0.95 0.55 0.00 -1.71 0.00 0.00 66.02 63.75 3kgb s SER 159 CO 0.01 0.31 1.46 0.00 1.20 0.00 0.00 173.24 176.22 3kgb n ALA 160 N 2.56 2.46 -3.21 5.45 0.00 0.36 -4.54 120.51 123.60 3kgb n ALA 160 Ca -0.17 -1.35 -0.39 0.00 0.00 0.00 0.00 53.44 51.53 3kgb n ALA 160 Cb 0.52 -0.77 -0.12 0.00 0.00 0.00 0.00 19.45 19.08 3kgb n ALA 160 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 177.50 177.04 3kgb s TRP 161 N -1.23 3.29 -0.36 0.00 -0.11 -1.23 -4.74 118.94 114.55 3kgb s TRP 161 Ca 0.41 -1.43 0.02 0.00 1.22 0.00 0.00 56.10 56.31 3kgb s TRP 161 Cb 0.23 -2.51 0.11 0.00 -1.50 0.00 0.00 33.47 29.80 3kgb s TRP 161 CO 0.25 -0.76 0.12 1.21 -4.62 0.00 0.00 176.95 173.16 3kgb s ASN 162 N 1.62 4.21 0.00 5.86 2.47 -1.26 -4.99 114.94 122.85 3kgb s ASN 162 Ca 0.00 -2.10 0.17 0.00 0.42 0.00 0.00 52.86 51.35 3kgb s ASN 162 Cb -0.20 -1.19 0.77 0.00 -1.45 0.00 0.00 41.25 39.18 3kgb s ASN 162 CO 0.03 -0.36 1.51 -0.81 -3.72 0.00 0.00 177.10 173.74 3kgb n PRO 163 N 4.27 0.12 0.16 0.43 -0.04 -1.26 -1.73 135.00 136.95 3kgb n PRO 163 Ca 0.02 0.17 0.12 0.00 -0.04 0.00 0.00 63.50 63.78 3kgb n PRO 163 Cb 0.40 -1.50 0.13 0.00 -0.04 0.00 0.00 33.50 32.49 3kgb n PRO 163 CO 0.00 0.00 0.00 1.79 -0.04 0.00 0.00 175.50 177.25 3kgb h THR 164 N 0.00 0.00 -1.83 0.52 1.35 -2.05 -3.42 112.91 107.48 3kgb h THR 164 Ca 0.00 -0.91 -0.66 0.00 -0.55 0.00 0.00 66.41 64.28 3kgb h THR 164 Cb 0.22 1.71 -0.14 0.00 -1.73 0.00 0.00 68.15 68.20 3kgb h THR 164 CO 0.00 0.00 1.21 -0.62 -0.25 0.00 0.00 175.52 175.86 3kgb s ASP 165 N -5.61 6.65 0.49 5.36 3.68 -0.71 -4.87 116.67 121.66 3kgb s ASP 165 Ca 0.05 -1.98 0.19 0.00 2.13 0.00 0.00 52.55 52.94 3kgb s ASP 165 Cb 0.08 -2.47 1.23 0.00 -1.45 0.00 0.00 42.92 40.31 3kgb s ASP 165 CO 0.71 -1.19 2.01 0.17 0.13 0.00 0.00 175.17 177.01 3kgb h LEU 166 N 11.29 0.15 0.78 -1.34 -0.00 -1.84 0.25 115.31 124.60 3kgb h LEU 166 Ca 0.21 0.00 -0.04 0.00 -0.00 0.00 0.00 57.88 58.06 3kgb h LEU 166 Cb 0.99 -0.03 0.01 0.00 -0.00 0.00 0.00 40.66 41.63 3kgb h LEU 166 CO 1.26 0.09 -0.37 1.23 -0.00 0.00 0.00 178.44 180.64 3kgb h GLY 167 N 0.17 -1.09 -0.22 0.17 0.00 -1.96 -1.47 103.07 98.67 3kgb h GLY 167 Ca 0.23 0.41 0.11 0.00 0.00 0.00 0.00 47.33 48.07 3kgb h GLY 167 CO -0.03 -0.40 -0.19 0.23 0.00 0.00 0.00 176.54 176.15 3kgb h SER 168 N -1.24 -0.67 0.46 0.19 0.87 -1.73 -2.38 113.55 109.04 3kgb h SER 168 Ca -0.11 0.19 0.00 0.00 -1.23 0.00 0.00 61.79 60.64 3kgb h SER 168 Cb 0.81 0.41 0.00 0.00 -0.44 0.00 0.00 62.40 63.18 3kgb h SER 168 CO 0.18 -0.22 0.00 0.24 -0.53 0.00 0.00 176.83 176.49 3kgb h MET 169 N -0.05 0.00 0.00 2.24 2.86 -0.25 -0.50 114.93 119.23 3kgb h MET 169 Ca 0.27 0.00 -0.09 0.00 -2.06 0.00 0.00 59.70 57.83 3kgb h MET 169 Cb 0.46 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.11 3kgb h MET 169 CO -0.62 0.00 -0.57 0.00 1.06 0.00 0.00 176.91 176.79 3kgb h ALA 170 N 2.13 0.72 -1.85 6.32 0.00 -0.72 -3.39 119.26 122.48 3kgb h ALA 170 Ca 0.00 -0.39 -0.47 0.00 0.00 0.00 0.00 54.91 54.05 3kgb h ALA 170 Cb 0.23 -0.01 -0.32 0.00 0.00 0.00 0.00 17.79 17.69 3kgb h ALA 170 CO 0.00 0.50 -0.88 -0.11 0.00 0.00 0.00 179.25 178.75 3kgb n LEU 171 N -3.11 -1.08 -4.87 0.00 -0.00 -0.30 -5.13 117.00 102.51 3kgb n LEU 171 Ca 0.01 -4.10 -0.31 0.00 -0.00 0.00 0.00 56.01 51.61 3kgb n LEU 171 Cb 0.70 0.63 -0.01 0.00 -0.00 0.00 0.00 43.42 44.74 3kgb n LEU 171 CO 0.40 1.93 0.65 -2.16 -0.00 0.00 0.00 177.39 178.21 3kgb s PRO 172 N -0.02 3.70 0.26 1.96 0.04 -0.60 -4.82 135.00 135.52 3kgb s PRO 172 Ca 0.33 0.71 -0.31 0.00 0.04 0.00 0.00 61.00 61.77 3kgb s PRO 172 Cb 0.08 -2.16 -0.13 0.00 0.04 0.00 0.00 34.50 32.33 3kgb s PRO 172 CO -0.16 -0.41 1.37 -0.35 0.04 0.00 0.00 177.00 177.50 3kgb n PRO 173 N -2.28 2.02 0.04 0.56 -0.04 -1.26 -4.92 135.00 129.12 3kgb n PRO 173 Ca 0.05 0.71 -0.12 0.00 -0.04 0.00 0.00 63.50 64.11 3kgb n PRO 173 Cb 0.54 -2.35 -0.00 0.00 -0.04 0.00 0.00 33.50 31.65 3kgb n PRO 173 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3kgb s HIS 175 N -3.57 3.27 -0.15 0.00 0.00 -1.26 -0.48 115.29 113.09 3kgb s HIS 175 Ca -0.07 -1.06 -0.02 0.00 -3.00 0.00 0.00 55.06 50.91 3kgb s HIS 175 Cb 0.10 -2.73 -0.24 0.00 -4.00 0.00 0.00 32.58 25.71 3kgb s HIS 175 CO 0.86 -0.72 0.24 0.28 -1.00 0.00 0.00 174.74 174.40 3kgb n VAL 176 N 5.04 1.69 -3.48 -5.38 0.31 -0.31 -4.66 118.33 111.52 3kgb n VAL 176 Ca -0.11 -0.66 -0.15 0.00 -0.01 0.00 0.00 64.34 63.41 3kgb n VAL 176 Cb 0.45 -1.55 -0.04 0.00 -0.91 0.00 0.00 33.84 31.78 3kgb n VAL 176 CO 0.00 0.00 0.00 -0.22 -1.32 0.00 0.00 176.83 175.29 3kgb s LEU 177 N -6.78 -0.61 0.06 7.52 0.20 -1.21 -0.48 118.68 117.39 3kgb s LEU 177 Ca -0.23 0.41 -0.06 0.00 0.69 0.00 0.00 54.13 54.94 3kgb s LEU 177 Cb 0.07 2.52 -0.01 0.00 -0.43 0.00 0.00 46.19 48.34 3kgb s LEU 177 CO 0.74 -0.74 0.11 0.72 -0.29 0.00 0.00 176.35 176.89 3kgb s PHE 178 N -2.23 0.25 -0.03 5.38 -0.12 -0.33 -0.99 117.98 119.91 3kgb s PHE 178 Ca -0.06 -0.66 0.02 0.00 -0.05 0.00 0.00 56.93 56.18 3kgb s PHE 178 Cb -0.00 -0.16 0.01 0.00 -0.63 0.00 0.00 43.02 42.23 3kgb s PHE 178 CO 0.00 -0.45 -0.07 -1.14 -0.05 0.00 0.00 175.22 173.51 3kgb s GLN 179 N -3.48 0.82 0.12 1.99 0.74 0.67 -0.53 119.66 119.99 3kgb s GLN 179 Ca 0.02 -0.23 0.01 0.00 0.05 0.00 0.00 55.36 55.21 3kgb s GLN 179 Cb 0.04 -0.78 -0.04 0.00 1.10 0.00 0.00 33.01 33.33 3kgb s GLN 179 CO -0.09 0.06 0.27 -0.06 -0.55 0.00 0.00 175.29 174.93 3kgb s PHE 180 N 0.32 3.50 -0.04 1.67 0.08 -0.31 -0.92 117.98 122.27 3kgb s PHE 180 Ca -0.04 0.21 -0.02 0.00 0.12 0.00 0.00 56.93 57.19 3kgb s PHE 180 Cb -0.09 -1.74 0.02 0.00 -0.57 0.00 0.00 43.02 40.65 3kgb s PHE 180 CO 0.00 0.52 0.10 1.21 -0.10 0.00 0.00 175.22 176.95 3kgb s ASN 181 N -2.92 -0.06 -0.18 1.36 3.84 -0.32 -4.55 114.94 112.11 3kgb s ASN 181 Ca 0.35 0.19 -0.01 0.00 0.21 0.00 0.00 52.86 53.61 3kgb s ASN 181 Cb -0.12 0.13 0.00 0.00 -0.55 0.00 0.00 41.25 40.71 3kgb s ASN 181 CO 0.28 -0.09 -0.13 -0.69 -2.79 0.00 0.00 177.10 173.67 3kgb s VAL 182 N 0.68 2.73 -0.05 -5.21 1.01 -1.23 -0.26 120.40 118.07 3kgb s VAL 182 Ca -0.05 -0.73 -0.02 0.00 0.00 0.00 0.00 61.98 61.18 3kgb s VAL 182 Cb -0.07 -2.18 0.04 0.00 0.00 0.00 0.00 36.38 34.17 3kgb s VAL 182 CO -0.03 0.50 0.10 -0.89 0.00 0.00 0.00 175.10 174.78 3kgb s THR 183 N 1.08 -0.07 -1.51 3.92 2.01 -0.85 -4.53 115.64 115.69 3kgb s THR 183 Ca -0.00 0.22 -0.08 0.00 0.31 0.00 0.00 61.69 62.14 3kgb s THR 183 Cb -0.14 -0.18 0.06 0.00 0.01 0.00 0.00 72.50 72.25 3kgb s THR 183 CO -0.04 0.09 0.61 0.47 -0.69 0.00 0.00 174.62 175.06 3kgb n ASP 184 N 4.30 -1.81 -0.39 3.53 8.00 -1.26 -1.02 116.55 127.90 3kgb n ASP 184 Ca -0.25 -0.98 -0.05 0.00 0.71 0.00 0.00 54.79 54.22 3kgb n ASP 184 Cb 0.51 -3.09 -0.02 0.00 -0.02 0.00 0.00 41.12 38.50 3kgb n ASP 184 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3kgb n GLY 185 N -1.75 0.71 3.25 0.44 0.00 -1.26 -5.01 105.19 101.57 3kgb n GLY 185 Ca -0.15 -0.28 -0.32 0.00 0.00 0.00 0.00 46.02 45.27 3kgb n GLY 185 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kgb s LYS 186 N -1.92 3.12 -0.19 1.61 1.02 -0.19 -1.45 119.74 121.75 3kgb s LYS 186 Ca 0.00 -0.83 -0.23 0.00 0.02 0.00 0.00 55.97 54.93 3kgb s LYS 186 Cb 0.00 -2.40 -0.02 0.00 -0.52 0.00 0.00 37.83 34.89 3kgb s LYS 186 CO 0.00 0.16 0.71 -1.17 -0.92 0.00 0.00 175.35 174.13 3kgb s LEU 187 N 0.41 4.15 0.33 3.17 2.96 0.15 -2.01 118.68 127.84 3kgb s LEU 187 Ca -0.16 0.96 0.10 0.00 -0.22 0.00 0.00 54.13 54.81 3kgb s LEU 187 Cb -0.17 -3.02 -0.06 0.00 0.50 0.00 0.00 46.19 43.44 3kgb s LEU 187 CO 0.07 -0.32 -0.06 -0.44 -1.32 0.00 0.00 176.35 174.27 3kgb s SER 188 N 1.19 3.93 -0.01 3.68 0.01 0.64 0.84 113.70 123.97 3kgb s SER 188 Ca 0.32 -1.06 -0.01 0.00 1.31 0.00 0.00 55.95 56.51 3kgb s SER 188 Cb -0.16 -0.44 0.01 0.00 0.21 0.00 0.00 66.02 65.64 3kgb s SER 188 CO 0.11 -0.17 0.03 0.00 0.41 0.00 0.00 173.24 173.62 3kgb s ALA 190 N 0.19 1.48 -0.05 0.00 0.00 -0.09 -0.81 121.76 122.47 3kgb s ALA 190 Ca -0.01 -0.72 0.02 0.00 0.00 0.00 0.00 51.96 51.25 3kgb s ALA 190 Cb -0.02 -0.43 0.01 0.00 0.00 0.00 0.00 23.12 22.68 3kgb s ALA 190 CO -0.01 0.32 -0.11 1.41 0.00 0.00 0.00 175.76 177.37 3kgb s MET 191 N -0.21 1.43 -0.30 0.00 1.75 -0.68 -0.23 119.30 121.05 3kgb s MET 191 Ca 0.02 -0.37 -0.13 0.00 -1.25 0.00 0.00 55.69 53.96 3kgb s MET 191 Cb -0.09 -1.24 -0.03 0.00 2.84 0.00 0.00 34.83 36.31 3kgb s MET 191 CO 0.01 0.06 0.28 -0.47 -0.65 0.00 0.00 175.02 174.25 3kgb s TYR 192 N 0.52 3.23 -0.23 4.11 5.04 -0.16 -1.10 117.35 128.75 3kgb s TYR 192 Ca -0.10 0.11 -0.04 0.00 -2.44 0.00 0.00 57.07 54.59 3kgb s TYR 192 Cb -0.14 -2.51 -0.01 0.00 0.35 0.00 0.00 41.96 39.66 3kgb s TYR 192 CO 0.02 -0.27 -0.02 -1.14 -1.34 0.00 0.00 175.55 172.80 3kgb s GLN 193 N 1.89 3.41 0.37 4.97 0.74 0.43 -1.17 119.66 130.30 3kgb s GLN 193 Ca 0.10 -0.61 0.18 0.00 0.05 0.00 0.00 55.36 55.08 3kgb s GLN 193 Cb -0.16 -3.06 0.67 0.00 1.10 0.00 0.00 33.01 31.55 3kgb s GLN 193 CO 0.11 -0.20 1.73 0.07 -0.55 0.00 0.00 175.29 176.45 3kgb h ARG 194 N 8.13 0.00 -2.12 1.67 0.11 -1.08 0.27 114.38 121.36 3kgb h ARG 194 Ca -0.41 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 59.65 3kgb h ARG 194 Cb 1.16 0.00 -0.22 0.00 1.11 0.00 0.00 29.97 32.02 3kgb h ARG 194 CO 0.60 0.39 0.01 0.45 0.10 0.00 0.00 179.97 181.52 3kgb s SER 195 N -6.49 -0.80 -0.11 0.08 0.15 -1.25 -0.99 113.70 104.29 3kgb s SER 195 Ca -0.00 1.39 -0.08 0.00 0.70 0.00 0.00 55.95 57.96 3kgb s SER 195 Cb 0.11 1.32 0.04 0.00 -1.71 0.00 0.00 66.02 65.78 3kgb s SER 195 CO 0.69 -0.23 0.26 -0.83 1.20 0.00 0.00 173.24 174.34 3kgb s GLY 196 N 1.08 -0.18 -0.13 9.45 0.00 0.25 -4.81 107.32 112.97 3kgb s GLY 196 Ca -0.06 0.88 -0.23 0.00 0.00 0.00 0.00 44.72 45.32 3kgb s GLY 196 CO -0.11 0.93 0.70 0.51 0.00 0.00 0.00 173.10 175.14 3kgb s ASP 197 N 0.63 6.88 0.38 1.64 1.47 -1.26 -1.21 116.67 125.21 3kgb s ASP 197 Ca -0.04 1.07 0.11 0.00 1.18 0.00 0.00 52.55 54.87 3kgb s ASP 197 Cb -0.05 -2.40 0.77 0.00 -0.34 0.00 0.00 42.92 40.90 3kgb s ASP 197 CO -0.04 -0.23 1.88 0.24 0.68 0.00 0.00 175.17 177.71 3kgb h MET 198 N 7.10 0.11 -0.08 2.11 2.86 -1.53 0.29 114.93 125.80 3kgb h MET 198 Ca -0.35 -0.03 -0.01 0.00 -2.06 0.00 0.00 59.70 57.25 3kgb h MET 198 Cb 1.16 -0.01 -0.00 0.00 0.06 0.00 0.00 31.60 32.81 3kgb h MET 198 CO 0.78 0.36 0.02 0.78 1.06 0.00 0.00 176.91 179.91 3kgb h GLY 199 N 0.87 0.13 0.00 8.32 0.00 -1.93 -3.40 103.07 107.06 3kgb h GLY 199 Ca 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 47.33 47.27 3kgb h GLY 199 CO 0.04 0.07 -0.27 1.04 0.00 0.00 0.00 176.54 177.42 3kgb n LEU 200 N -4.92 0.37 -0.02 3.11 7.99 -1.24 -4.77 117.00 117.52 3kgb n LEU 200 Ca -0.06 0.16 -0.11 0.00 -0.01 0.00 0.00 56.01 55.99 3kgb n LEU 200 Cb 0.13 -0.03 -0.05 0.00 -0.11 0.00 0.00 43.42 43.35 3kgb n LEU 200 CO 0.34 -0.52 0.88 1.23 -1.51 0.00 0.00 177.39 177.81 3kgb h GLY 201 N 0.00 0.20 0.84 -0.72 0.00 -1.78 -2.82 103.07 98.79 3kgb h GLY 201 Ca 0.00 -0.09 -0.05 0.00 0.00 0.00 0.00 47.33 47.19 3kgb h GLY 201 CO 0.00 0.08 -0.04 -2.08 0.00 0.00 0.00 176.54 174.50 3kgb h VAL 202 N 0.12 1.28 -0.82 4.60 2.07 -1.16 0.34 116.25 122.69 3kgb h VAL 202 Ca 0.05 -1.02 0.02 0.00 0.82 0.00 0.00 66.70 66.57 3kgb h VAL 202 Cb 0.07 1.47 -0.04 0.00 -1.52 0.00 0.00 31.29 31.26 3kgb h VAL 202 CO -0.01 0.32 0.54 -0.65 0.02 0.00 0.00 177.57 177.79 3kgb h PRO 203 N 0.19 1.04 -0.51 1.57 0.11 -1.76 -0.40 132.00 132.24 3kgb h PRO 203 Ca 0.06 -0.06 -0.02 0.00 0.11 0.00 0.00 66.00 66.09 3kgb h PRO 203 Cb 0.49 -0.24 -0.02 0.00 0.11 0.00 0.00 31.00 31.34 3kgb h PRO 203 CO 0.02 0.69 0.26 0.35 -0.21 0.00 0.00 178.00 179.11 3kgb h PHE 204 N 1.07 0.72 -0.15 0.65 3.57 -1.18 -2.25 116.94 119.37 3kgb h PHE 204 Ca 0.31 -0.03 -0.14 0.00 3.53 0.00 0.00 57.97 61.64 3kgb h PHE 204 Cb -0.08 -0.23 -0.01 0.00 2.79 0.00 0.00 35.95 38.43 3kgb h PHE 204 CO -0.00 0.55 -0.51 -0.91 -2.23 0.00 0.00 178.31 175.22 3kgb h ASN 205 N 0.68 0.46 -0.25 0.41 -0.26 -0.13 -0.96 115.58 115.52 3kgb h ASN 205 Ca 0.18 -0.23 0.01 0.00 -0.56 0.00 0.00 56.30 55.69 3kgb h ASN 205 Cb 0.09 -0.13 -0.02 0.00 -1.06 0.00 0.00 38.32 37.20 3kgb h ASN 205 CO -0.02 0.89 0.15 0.40 -1.06 0.00 0.00 177.43 177.79 3kgb h ILE 206 N 0.33 1.04 -0.30 2.81 2.04 -0.90 -2.05 117.51 120.48 3kgb h ILE 206 Ca 0.01 -0.11 0.04 0.00 1.00 0.00 0.00 64.86 65.80 3kgb h ILE 206 Cb 1.01 0.70 -0.04 0.00 -0.74 0.00 0.00 36.82 37.75 3kgb h ILE 206 CO 0.09 0.06 0.08 0.00 0.00 0.00 0.00 178.15 178.38 3kgb h ALA 207 N 1.11 0.33 -0.12 1.87 0.00 -1.02 -1.79 119.26 119.65 3kgb h ALA 207 Ca 0.10 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 3kgb h ALA 207 Cb -0.02 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 3kgb h ALA 207 CO -0.04 -0.32 0.02 0.77 0.00 0.00 0.00 179.25 179.68 3kgb h SER 208 N 0.20 0.18 0.23 0.00 0.02 -0.84 0.32 113.55 113.67 3kgb h SER 208 Ca 0.14 -0.26 -0.12 0.00 -0.84 0.00 0.00 61.79 60.71 3kgb h SER 208 Cb 0.13 -0.05 -0.01 0.00 0.14 0.00 0.00 62.40 62.61 3kgb h SER 208 CO -0.16 0.39 -0.47 1.88 -1.14 0.00 0.00 176.83 177.33 3kgb h TYR 209 N -0.04 0.35 -0.65 3.45 0.05 -1.42 0.01 116.97 118.72 3kgb h TYR 209 Ca 0.04 -0.11 0.01 0.00 0.05 0.00 0.00 58.73 58.71 3kgb h TYR 209 Cb 0.29 -0.07 -0.03 0.00 1.01 0.00 0.00 36.73 37.92 3kgb h TYR 209 CO 0.02 0.71 0.43 0.77 -1.05 0.00 0.00 178.16 179.03 3kgb h SER 210 N 0.24 0.75 -0.26 3.88 0.02 -1.18 -1.96 113.55 115.04 3kgb h SER 210 Ca 0.01 -0.02 -0.12 0.00 -0.84 0.00 0.00 61.79 60.82 3kgb h SER 210 Cb 0.91 -0.19 -0.01 0.00 0.14 0.00 0.00 62.40 63.25 3kgb h SER 210 CO 0.07 0.55 -0.26 0.25 -1.14 0.00 0.00 176.83 176.30 3kgb h LEU 211 N 0.88 0.77 -0.80 5.07 5.85 -0.43 -1.58 115.31 125.06 3kgb h LEU 211 Ca 0.24 -0.29 0.02 0.00 0.84 0.00 0.00 57.88 58.68 3kgb h LEU 211 Cb -0.10 -0.21 -0.04 0.00 0.37 0.00 0.00 40.66 40.68 3kgb h LEU 211 CO -0.05 0.99 0.53 0.25 -0.34 0.00 0.00 178.44 179.82 3kgb h LEU 212 N 0.64 0.89 -0.28 2.25 5.85 -0.79 0.15 115.31 124.03 3kgb h LEU 212 Ca 0.08 -0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.76 3kgb h LEU 212 Cb 0.78 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.58 3kgb h LEU 212 CO 0.06 0.63 0.08 0.74 -0.34 0.00 0.00 178.44 179.62 3kgb h THR 213 N 1.05 1.20 -0.50 1.05 2.02 -1.02 -0.23 112.91 116.48 3kgb h THR 213 Ca 0.31 -0.66 -0.01 0.00 0.77 0.00 0.00 66.41 66.83 3kgb h THR 213 Cb -0.07 1.10 -0.02 0.00 -1.74 0.00 0.00 68.15 67.42 3kgb h THR 213 CO -0.09 0.22 0.29 0.40 0.37 0.00 0.00 175.52 176.71 3kgb h ILE 214 N 0.29 1.16 0.07 3.11 2.04 -1.15 0.48 117.51 123.52 3kgb h ILE 214 Ca 0.09 -0.38 -0.00 0.00 1.00 0.00 0.00 64.86 65.57 3kgb h ILE 214 Cb 0.25 0.51 0.00 0.00 -0.74 0.00 0.00 36.82 36.84 3kgb h ILE 214 CO -0.00 0.17 -0.04 0.25 0.00 0.00 0.00 178.15 178.53 3kgb h LEU 215 N 0.67 -0.08 -0.71 1.44 6.46 -0.87 -1.50 115.31 120.71 3kgb h LEU 215 Ca 0.18 -0.07 -0.12 0.00 -0.12 0.00 0.00 57.88 57.74 3kgb h LEU 215 Cb 0.01 0.02 -0.01 0.00 -0.73 0.00 0.00 40.66 39.95 3kgb h LEU 215 CO -0.03 0.02 -0.34 0.58 -0.62 0.00 0.00 178.44 178.05 3kgb h VAL 216 N -0.18 1.29 -0.46 1.05 2.07 -0.86 -1.19 116.25 117.96 3kgb h VAL 216 Ca -0.01 -1.47 0.04 0.00 0.82 0.00 0.00 66.70 66.09 3kgb h VAL 216 Cb 0.15 1.44 -0.04 0.00 -1.52 0.00 0.00 31.29 31.32 3kgb h VAL 216 CO 0.02 0.47 0.22 0.00 0.02 0.00 0.00 177.57 178.30 3kgb h ALA 217 N 1.12 0.58 0.10 1.67 0.00 0.16 -1.43 119.26 121.45 3kgb h ALA 217 Ca 0.06 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.99 3kgb h ALA 217 Cb 0.83 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.57 3kgb h ALA 217 CO 0.07 -0.14 -0.05 1.25 0.00 0.00 0.00 179.25 180.39 3kgb h HIS 218 N 0.44 -0.12 -0.92 0.00 6.17 -0.89 0.16 115.15 120.00 3kgb h HIS 218 Ca 0.20 -0.00 0.17 0.00 0.71 0.00 0.00 60.37 61.45 3kgb h HIS 218 Cb 0.12 0.04 -0.08 0.00 2.52 0.00 0.00 27.41 30.02 3kgb h HIS 218 CO -0.11 0.06 0.59 1.25 0.71 0.00 0.00 177.93 180.43 3kgb h LEU 219 N -0.28 0.60 -2.29 0.26 5.85 -1.04 -2.50 115.31 115.91 3kgb h LEU 219 Ca -0.01 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.76 3kgb h LEU 219 Cb 0.23 -0.06 0.00 0.00 0.37 0.00 0.00 40.66 41.20 3kgb h LEU 219 CO 0.02 0.27 0.00 0.35 -0.34 0.00 0.00 178.44 178.74 3kgb n THR 220 N -4.58 0.48 -1.01 1.05 -2.24 -0.56 -4.96 114.28 102.46 3kgb n THR 220 Ca 0.19 -0.73 -0.00 0.00 -2.27 0.00 0.00 64.05 61.24 3kgb n THR 220 Cb 0.56 1.00 -0.00 0.00 -2.10 0.00 0.00 70.33 69.79 3kgb n THR 220 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kgb n GLY 221 N 1.50 0.45 3.94 3.38 0.00 -0.66 -5.00 105.19 108.79 3kgb n GLY 221 Ca 0.19 -0.61 -0.21 0.00 0.00 0.00 0.00 46.02 45.39 3kgb n GLY 221 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kgb s LEU 222 N -0.05 3.27 0.06 0.99 1.43 0.47 -5.01 118.68 119.84 3kgb s LEU 222 Ca 0.00 -0.79 0.02 0.00 -1.03 0.00 0.00 54.13 52.33 3kgb s LEU 222 Cb 0.00 -1.94 -0.04 0.00 0.03 0.00 0.00 46.19 44.24 3kgb s LEU 222 CO 0.00 -0.88 0.11 -1.10 0.23 0.00 0.00 176.35 174.71 3kgb s GLN 223 N -4.30 3.03 0.41 1.70 -1.52 -0.53 -4.20 119.66 114.25 3kgb s GLN 223 Ca 0.49 -0.60 -0.24 0.00 -1.95 0.00 0.00 55.36 53.06 3kgb s GLN 223 Cb -0.05 -2.81 -0.09 0.00 -0.22 0.00 0.00 33.01 29.84 3kgb s GLN 223 CO 0.30 0.59 1.08 -1.25 -0.25 0.00 0.00 175.29 175.75 3kgb s PRO 224 N -2.31 4.08 0.00 2.91 0.04 -1.26 0.30 135.00 138.76 3kgb s PRO 224 Ca 0.29 1.58 0.00 0.00 0.04 0.00 0.00 61.00 62.92 3kgb s PRO 224 Cb -0.12 -2.53 0.00 0.00 0.04 0.00 0.00 34.50 31.89 3kgb s PRO 224 CO 0.22 -0.23 0.00 0.41 0.04 0.00 0.00 177.00 177.44 3kgb n GLY 225 N 0.38 -0.11 3.01 0.56 0.00 0.25 -4.12 105.19 105.16 3kgb n GLY 225 Ca 0.05 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.98 3kgb n GLY 225 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3kgb s GLU 226 N 0.00 0.37 -0.18 1.61 2.12 -1.25 -0.49 118.70 120.88 3kgb s GLU 226 Ca 0.00 -0.61 -0.04 0.00 0.36 0.00 0.00 54.97 54.68 3kgb s GLU 226 Cb 0.00 0.14 -0.02 0.00 0.26 0.00 0.00 34.13 34.50 3kgb s GLU 226 CO 0.00 -0.07 -0.03 0.12 -0.54 0.00 0.00 175.26 174.74 3kgb s PHE 227 N -1.61 3.00 -0.18 5.30 5.36 -0.16 -1.30 117.98 128.40 3kgb s PHE 227 Ca -0.14 -0.49 -0.01 0.00 -0.96 0.00 0.00 56.93 55.33 3kgb s PHE 227 Cb -0.08 -2.02 -0.00 0.00 -0.34 0.00 0.00 43.02 40.57 3kgb s PHE 227 CO -0.01 -0.21 -0.12 0.08 -1.46 0.00 0.00 175.22 173.50 3kgb s VAL 228 N 0.80 2.87 -0.22 3.12 1.01 0.01 -0.93 120.40 127.06 3kgb s VAL 228 Ca -0.01 -0.68 -0.04 0.00 0.00 0.00 0.00 61.98 61.25 3kgb s VAL 228 Cb -0.14 -2.25 -0.01 0.00 0.00 0.00 0.00 36.38 33.98 3kgb s VAL 228 CO 0.02 0.49 -0.05 -2.28 0.00 0.00 0.00 175.10 173.28 3kgb s HIS 229 N 1.05 2.95 -0.11 5.22 2.46 0.14 -1.69 115.29 125.31 3kgb s HIS 229 Ca -0.01 -1.00 -0.01 0.00 0.47 0.00 0.00 55.06 54.52 3kgb s HIS 229 Cb -0.15 -2.10 -0.02 0.00 -0.13 0.00 0.00 32.58 30.18 3kgb s HIS 229 CO -0.03 -0.57 -0.08 -0.06 -2.47 0.00 0.00 174.74 171.53 3kgb s PHE 230 N 1.46 2.91 -0.03 3.88 0.08 -0.26 -1.19 117.98 124.83 3kgb s PHE 230 Ca 0.06 -0.29 0.05 0.00 0.12 0.00 0.00 56.93 56.87 3kgb s PHE 230 Cb -0.14 -1.82 -0.01 0.00 -0.57 0.00 0.00 43.02 40.48 3kgb s PHE 230 CO -0.04 0.05 -0.17 -0.51 -0.10 0.00 0.00 175.22 174.45 3kgb s LEU 231 N -0.10 1.96 0.00 -0.37 1.43 0.13 -0.43 118.68 121.31 3kgb s LEU 231 Ca 0.00 -0.34 0.00 0.00 -1.03 0.00 0.00 54.13 52.76 3kgb s LEU 231 Cb -0.13 -0.94 0.00 0.00 0.03 0.00 0.00 46.19 45.14 3kgb s LEU 231 CO 0.03 0.18 0.00 0.61 0.23 0.00 0.00 176.35 177.40 3kgb n GLY 232 N 2.94 1.63 3.69 -3.19 0.00 0.93 -1.45 105.19 109.75 3kgb n GLY 232 Ca -0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.43 3kgb n GLY 232 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3kgb s ASP 233 N -1.00 7.27 -0.18 1.61 2.15 -0.16 -0.29 116.67 126.07 3kgb s ASP 233 Ca 0.00 1.56 0.01 0.00 0.43 0.00 0.00 52.55 54.55 3kgb s ASP 233 Cb 0.00 -2.56 0.03 0.00 -0.30 0.00 0.00 42.92 40.10 3kgb s ASP 233 CO 0.00 -0.39 -0.13 0.00 -0.17 0.00 0.00 175.17 174.48 3kgb s ALA 234 N 1.73 1.99 0.06 3.66 0.00 -0.32 -0.58 121.76 128.29 3kgb s ALA 234 Ca 0.49 -1.11 0.04 0.00 0.00 0.00 0.00 51.96 51.38 3kgb s ALA 234 Cb -0.19 -1.19 -0.03 0.00 0.00 0.00 0.00 23.12 21.71 3kgb s ALA 234 CO 0.21 -0.61 -0.11 -3.38 0.00 0.00 0.00 175.76 171.86 3kgb s HIS 235 N 1.41 0.95 -0.13 0.00 -3.43 -0.35 -1.38 115.29 112.37 3kgb s HIS 235 Ca 0.02 -0.49 0.00 0.00 -0.80 0.00 0.00 55.06 53.79 3kgb s HIS 235 Cb -0.15 -0.55 -0.01 0.00 -1.43 0.00 0.00 32.58 30.44 3kgb s HIS 235 CO -0.10 -0.01 -0.14 0.08 -2.00 0.00 0.00 174.74 172.57 3kgb s VAL 236 N -1.40 2.98 0.34 -5.38 1.01 0.63 -1.14 120.40 117.44 3kgb s VAL 236 Ca -0.05 -0.69 -0.27 0.00 0.00 0.00 0.00 61.98 60.97 3kgb s VAL 236 Cb -0.10 -2.24 -0.09 0.00 0.00 0.00 0.00 36.38 33.95 3kgb s VAL 236 CO 0.01 0.53 1.15 -0.31 0.00 0.00 0.00 175.10 176.48 3kgb s TYR 237 N 0.35 3.30 0.29 5.22 2.02 -1.26 -0.88 117.35 126.40 3kgb s TYR 237 Ca -0.11 1.60 0.01 0.00 -0.37 0.00 0.00 57.07 58.20 3kgb s TYR 237 Cb -0.16 -3.37 0.54 0.00 -0.40 0.00 0.00 41.96 38.58 3kgb s TYR 237 CO 0.06 -1.01 1.87 -0.07 -1.57 0.00 0.00 175.55 174.84 3kgb h LEU 238 N 3.24 0.92 0.00 -1.29 4.07 -1.92 -0.90 115.31 119.43 3kgb h LEU 238 Ca -0.48 0.03 0.00 0.00 0.08 0.00 0.00 57.88 57.51 3kgb h LEU 238 Cb 1.22 -0.17 0.00 0.00 1.08 0.00 0.00 40.66 42.80 3kgb h LEU 238 CO 0.65 0.54 0.00 -0.90 -1.08 0.00 0.00 178.44 177.65 3kgb n ASP 239 N -4.55 0.00 -0.67 -0.43 5.75 -1.26 -2.35 116.55 113.05 3kgb n ASP 239 Ca 0.16 0.25 0.12 0.00 -0.01 0.00 0.00 54.79 55.31 3kgb n ASP 239 Cb 0.28 -0.40 0.07 0.00 -1.03 0.00 0.00 41.12 40.03 3kgb n ASP 239 CO 0.00 0.00 0.00 1.41 -0.11 0.00 0.00 177.20 178.50 3kgb n HIS 240 N -1.40 0.00 -0.06 2.11 8.25 -0.36 -4.60 115.22 119.15 3kgb n HIS 240 Ca 0.08 0.00 -0.07 0.00 -0.26 0.00 0.00 57.72 57.47 3kgb n HIS 240 Cb 0.23 -0.00 -0.01 0.00 1.12 0.00 0.00 29.99 31.33 3kgb n HIS 240 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 3kgb h VAL 241 N 3.28 0.50 -0.48 1.59 2.07 -1.29 0.11 116.25 122.02 3kgb h VAL 241 Ca 0.00 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.46 3kgb h VAL 241 Cb 0.84 0.50 -0.02 0.00 -1.52 0.00 0.00 31.29 31.09 3kgb h VAL 241 CO 0.00 0.00 0.05 0.44 0.02 0.00 0.00 177.57 178.08 3kgb h ASP 242 N -0.15 0.79 -0.44 0.57 3.45 -1.81 -0.59 116.42 118.24 3kgb h ASP 242 Ca 0.15 -0.28 -0.14 0.00 0.43 0.00 0.00 57.03 57.19 3kgb h ASP 242 Cb 0.38 -0.21 -0.01 0.00 -0.56 0.00 0.00 39.33 38.93 3kgb h ASP 242 CO -0.37 0.87 -0.29 -1.28 -1.57 0.00 0.00 179.24 176.61 3kgb h SER 243 N 0.69 1.01 -0.51 6.45 0.87 -1.83 -2.77 113.55 117.47 3kgb h SER 243 Ca 0.14 -0.43 -0.05 0.00 -1.23 0.00 0.00 61.79 60.23 3kgb h SER 243 Cb 0.43 -0.28 -0.03 0.00 -0.44 0.00 0.00 62.40 62.09 3kgb h SER 243 CO 0.01 1.22 0.16 -0.07 -0.53 0.00 0.00 176.83 177.62 3kgb h LEU 244 N 0.81 0.78 -0.75 2.23 3.38 -0.30 -0.29 115.31 121.18 3kgb h LEU 244 Ca 0.09 -0.13 -0.09 0.00 0.09 0.00 0.00 57.88 57.84 3kgb h LEU 244 Cb 0.87 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.41 3kgb h LEU 244 CO 0.08 0.75 -0.44 0.08 0.09 0.00 0.00 178.44 179.00 3kgb h ARG 245 N 0.82 0.00 -0.06 1.13 0.11 -1.03 -1.06 114.38 114.29 3kgb h ARG 245 Ca 0.18 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 60.25 3kgb h ARG 245 Cb 0.26 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.34 3kgb h ARG 245 CO -0.01 0.44 -0.03 1.96 0.10 0.00 0.00 179.97 182.44 3kgb h GLN 246 N 0.00 0.12 -0.54 0.08 1.08 -1.31 -3.30 115.11 111.25 3kgb h GLN 246 Ca -0.00 -0.05 0.10 0.00 -1.45 0.00 0.00 58.65 57.25 3kgb h GLN 246 Cb 1.02 -0.00 -0.08 0.00 -0.05 0.00 0.00 27.48 28.36 3kgb h GLN 246 CO 0.06 0.49 0.05 0.37 -0.95 0.00 0.00 178.83 178.85 3kgb h GLN 247 N -0.26 0.17 0.00 1.46 4.15 -0.68 -2.24 115.11 117.70 3kgb h GLN 247 Ca 0.01 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.42 3kgb h GLN 247 Cb 0.46 -0.04 0.00 0.00 0.21 0.00 0.00 27.48 28.11 3kgb h GLN 247 CO 0.01 0.11 0.00 0.44 -1.93 0.00 0.00 178.83 177.46 3kgb n ILE 248 N -5.19 0.42 1.03 2.39 -5.35 -0.43 -1.62 119.36 110.61 3kgb n ILE 248 Ca 0.07 0.11 0.13 0.00 -0.27 0.00 0.00 62.75 62.78 3kgb n ILE 248 Cb 0.29 -0.78 0.41 0.00 -1.74 0.00 0.00 39.64 37.81 3kgb n ILE 248 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3kgb n GLN 249 N -1.29 0.05 -2.42 6.28 0.00 -0.84 -4.87 117.38 114.28 3kgb n GLN 249 Ca 0.09 -0.02 -0.42 0.00 0.00 0.00 0.00 57.00 56.65 3kgb n GLN 249 Cb 0.16 -1.50 -0.03 0.00 0.00 0.00 0.00 30.24 28.87 3kgb n GLN 249 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.06 178.09 3kgb s ARG 250 N -2.96 4.42 0.12 2.61 0.52 -0.64 -5.00 118.95 118.02 3kgb s ARG 250 Ca 0.13 1.76 -0.31 0.00 -0.52 0.00 0.00 55.73 56.80 3kgb s ARG 250 Cb 0.18 -3.37 -0.09 0.00 0.52 0.00 0.00 34.95 32.20 3kgb s ARG 250 CO 0.62 -0.27 1.50 -2.14 0.02 0.00 0.00 175.30 175.03 3kgb s PRO 251 N 1.17 4.26 0.88 3.54 0.02 -1.26 -4.98 135.00 138.62 3kgb s PRO 251 Ca 0.59 2.22 -0.10 0.00 0.02 0.00 0.00 61.00 63.73 3kgb s PRO 251 Cb -0.29 -3.29 0.12 0.00 0.02 0.00 0.00 34.50 31.07 3kgb s PRO 251 CO 0.29 -0.56 1.12 -2.14 -0.33 0.00 0.00 177.00 175.37 3kgb s PRO 252 N 1.45 1.33 0.16 5.54 0.02 -1.26 -4.92 135.00 137.31 3kgb s PRO 252 Ca 0.68 1.36 0.05 0.00 0.02 0.00 0.00 61.00 63.12 3kgb s PRO 252 Cb -0.40 -1.78 -0.04 0.00 0.02 0.00 0.00 34.50 32.31 3kgb s PRO 252 CO 0.31 -2.35 0.11 1.03 -0.33 0.00 0.00 177.00 175.76 3kgb s ARG 253 N -4.74 2.81 0.19 5.54 0.52 -1.26 -5.06 118.95 116.95 3kgb s ARG 253 Ca 0.65 -0.91 -0.32 0.00 -0.52 0.00 0.00 55.73 54.63 3kgb s ARG 253 Cb -0.21 -2.60 -0.16 0.00 0.52 0.00 0.00 34.95 32.51 3kgb s ARG 253 CO 0.58 0.48 1.02 0.00 0.02 0.00 0.00 175.30 177.40 3kgb n ALA 254 N -0.30 -1.24 -1.17 2.13 0.00 -1.26 -4.78 120.51 113.89 3kgb n ALA 254 Ca -0.09 0.46 -0.34 0.00 0.00 0.00 0.00 53.44 53.47 3kgb n ALA 254 Cb 0.55 -1.94 0.12 0.00 0.00 0.00 0.00 19.45 18.18 3kgb n ALA 254 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3kgb n PHE 255 N 1.00 1.03 -1.12 0.00 3.72 -1.26 -4.82 117.46 116.01 3kgb n PHE 255 Ca 0.15 0.40 -0.29 0.00 -0.05 0.00 0.00 57.45 57.65 3kgb n PHE 255 Cb 0.25 -2.09 0.17 0.00 -0.94 0.00 0.00 39.48 36.86 3kgb n PHE 255 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 3kgb s PRO 256 N -3.87 0.62 0.07 -1.08 0.04 -1.24 -4.83 135.00 124.70 3kgb s PRO 256 Ca 0.73 0.67 0.01 0.00 0.04 0.00 0.00 61.00 62.44 3kgb s PRO 256 Cb -0.30 -1.75 -0.04 0.00 0.04 0.00 0.00 34.50 32.45 3kgb s PRO 256 CO 0.51 -2.64 0.17 0.15 0.04 0.00 0.00 177.00 175.23 3kgb s LYS 257 N -4.91 3.26 -0.09 4.56 1.02 0.12 -1.39 119.74 122.32 3kgb s LYS 257 Ca 0.65 -0.52 0.01 0.00 0.02 0.00 0.00 55.97 56.13 3kgb s LYS 257 Cb -0.19 -2.94 0.02 0.00 -0.52 0.00 0.00 37.83 34.20 3kgb s LYS 257 CO 0.58 0.59 -0.12 -1.17 -0.92 0.00 0.00 175.35 174.31 3kgb s LEU 258 N -2.49 1.56 -0.09 3.17 2.96 0.60 -0.32 118.68 124.07 3kgb s LEU 258 Ca 0.33 -0.34 0.00 0.00 -0.22 0.00 0.00 54.13 53.90 3kgb s LEU 258 Cb -0.13 -0.92 -0.03 0.00 0.50 0.00 0.00 46.19 45.62 3kgb s LEU 258 CO 0.26 -0.01 -0.08 -0.36 -1.32 0.00 0.00 176.35 174.84 3kgb s PHE 259 N 1.03 2.92 -0.35 5.38 0.08 -0.50 -4.77 117.98 121.77 3kgb s PHE 259 Ca -0.07 -0.14 -0.13 0.00 0.12 0.00 0.00 56.93 56.71 3kgb s PHE 259 Cb -0.15 -1.77 -0.01 0.00 -0.57 0.00 0.00 43.02 40.52 3kgb s PHE 259 CO -0.01 0.18 0.25 0.08 -0.10 0.00 0.00 175.22 175.62 3kgb s VAL 260 N -0.43 5.26 -0.48 -0.44 1.01 -1.26 -1.77 120.40 122.29 3kgb s VAL 260 Ca 0.06 -0.29 0.03 0.00 0.00 0.00 0.00 61.98 61.79 3kgb s VAL 260 Cb -0.12 -3.74 0.16 0.00 0.00 0.00 0.00 36.38 32.68 3kgb s VAL 260 CO 0.02 -0.05 0.35 -0.44 0.00 0.00 0.00 175.10 174.98 3kgb s SER 261 N 1.71 2.71 0.49 3.32 0.01 0.55 -5.03 113.70 117.46 3kgb s SER 261 Ca 0.06 -3.09 -0.24 0.00 1.31 0.00 0.00 55.95 54.00 3kgb s SER 261 Cb -0.18 -0.80 -0.07 0.00 0.21 0.00 0.00 66.02 65.19 3kgb s SER 261 CO 0.10 -0.18 1.40 -2.84 0.41 0.00 0.00 173.24 172.13 3kgb s PRO 262 N -0.13 3.44 0.31 12.44 0.02 -1.26 -4.57 135.00 145.24 3kgb s PRO 262 Ca 0.27 2.34 0.24 0.00 0.02 0.00 0.00 61.00 63.87 3kgb s PRO 262 Cb -0.05 -2.48 0.41 0.00 0.02 0.00 0.00 34.50 32.40 3kgb s PRO 262 CO -0.14 -0.99 1.53 0.87 -0.33 0.00 0.00 177.00 177.94 3kgb h LYS 263 N 1.93 0.00 0.00 5.54 1.79 -1.90 -3.47 116.57 120.46 3kgb h LYS 263 Ca -0.51 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 57.94 3kgb h LYS 263 Cb 1.28 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.93 3kgb h LYS 263 CO 0.59 0.00 -0.01 0.41 -1.08 0.00 0.00 179.45 179.37 3kgb n GLY 264 N 1.19 2.91 3.77 3.86 0.00 -1.26 -5.15 105.19 110.51 3kgb n GLY 264 Ca 0.04 -1.34 -0.39 0.00 0.00 0.00 0.00 46.02 44.33 3kgb n GLY 264 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3kgb s PRO 265 N -2.05 4.07 -0.22 1.61 0.04 -1.26 -5.02 135.00 132.16 3kgb s PRO 265 Ca 0.02 1.93 -0.01 0.00 0.04 0.00 0.00 61.00 62.98 3kgb s PRO 265 Cb -0.00 -2.73 0.06 0.00 0.04 0.00 0.00 34.50 31.87 3kgb s PRO 265 CO 0.01 -0.34 0.00 1.03 0.04 0.00 0.00 177.00 177.75 3kgb s ARG 266 N -2.23 1.11 -0.00 4.56 1.81 -1.26 -4.98 118.95 117.96 3kgb s ARG 266 Ca 0.56 -0.76 0.11 0.00 -1.72 0.00 0.00 55.73 53.92 3kgb s ARG 266 Cb -0.33 -2.34 -0.12 0.00 -0.45 0.00 0.00 34.95 31.71 3kgb s ARG 266 CO 0.42 -0.66 0.42 0.25 -0.68 0.00 0.00 175.30 175.05 3kgb n THR 267 N 4.85 0.00 -4.07 0.02 -2.24 -1.26 -4.93 114.28 106.65 3kgb n THR 267 Ca -0.10 -0.25 -0.10 0.00 -2.27 0.00 0.00 64.05 61.34 3kgb n THR 267 Cb 0.45 0.88 -0.11 0.00 -2.10 0.00 0.00 70.33 69.45 3kgb n THR 267 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 3kgb s GLU 268 N -2.13 0.55 0.31 -0.78 0.41 -1.26 -5.08 118.70 110.72 3kgb s GLU 268 Ca 0.03 -0.94 0.05 0.00 -0.41 0.00 0.00 54.97 53.70 3kgb s GLU 268 Cb 0.08 -0.04 0.51 0.00 -1.78 0.00 0.00 34.13 32.90 3kgb s GLU 268 CO 0.44 -0.03 1.76 -1.00 -0.49 0.00 0.00 175.26 175.94 3kgb h PRO 269 N 3.92 0.36 0.00 0.39 0.13 -1.94 -2.18 132.00 132.68 3kgb h PRO 269 Ca -0.34 -0.13 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 3kgb h PRO 269 Cb 1.18 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.29 3kgb h PRO 269 CO 0.51 0.60 0.00 -0.85 -0.23 0.00 0.00 178.00 178.03 3kgb n GLU 270 N -4.13 0.16 0.23 0.86 0.00 -1.26 -2.35 120.64 114.14 3kgb n GLU 270 Ca -0.01 0.58 0.14 0.00 0.00 0.00 0.00 57.16 57.87 3kgb n GLU 270 Cb 0.39 -1.93 0.35 0.00 0.00 0.00 0.00 31.44 30.25 3kgb n GLU 270 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.13 177.58 3kgb h HIS 271 N 0.00 0.00 -4.05 -1.84 3.86 -1.78 -3.46 115.15 107.88 3kgb h HIS 271 Ca 0.00 0.00 -0.51 0.00 -1.16 0.00 0.00 60.37 58.70 3kgb h HIS 271 Cb 0.11 0.00 0.07 0.00 1.06 0.00 0.00 27.41 28.65 3kgb h HIS 271 CO 0.00 0.00 0.47 -0.06 0.86 0.00 0.00 177.93 179.20 3kgb s PHE 272 N -3.35 2.73 0.17 2.45 0.08 -0.99 -5.01 117.98 114.06 3kgb s PHE 272 Ca 0.05 1.53 0.11 0.00 0.12 0.00 0.00 56.93 58.74 3kgb s PHE 272 Cb 0.07 -3.37 -0.04 0.00 -0.57 0.00 0.00 43.02 39.11 3kgb s PHE 272 CO 0.62 -1.65 -0.23 -0.65 -0.10 0.00 0.00 175.22 173.21 3kgb s GLN 273 N -2.99 1.42 0.31 0.44 -1.52 -1.26 -4.98 119.66 111.08 3kgb s GLN 273 Ca 0.69 -1.45 0.08 0.00 -1.95 0.00 0.00 55.36 52.73 3kgb s GLN 273 Cb -0.27 -1.71 0.86 0.00 -0.22 0.00 0.00 33.01 31.67 3kgb s GLN 273 CO 0.32 0.37 1.68 -0.92 -0.25 0.00 0.00 175.29 176.50 3kgb h TYR 274 N 3.38 0.75 0.00 0.91 3.20 -1.95 -0.75 116.97 122.50 3kgb h TYR 274 Ca -0.46 0.04 0.00 0.00 3.14 0.00 0.00 58.73 61.45 3kgb h TYR 274 Cb 1.20 -0.18 0.00 0.00 1.54 0.00 0.00 36.73 39.29 3kgb h TYR 274 CO 0.67 -0.09 0.00 0.93 -1.64 0.00 0.00 178.16 178.02 3kgb h GLU 275 N 0.38 0.00 0.00 1.82 3.07 -1.98 -2.66 114.58 115.21 3kgb h GLU 275 Ca 0.63 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.49 3kgb h GLU 275 Cb 1.28 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.19 3kgb h GLU 275 CO -0.57 0.00 0.00 -0.25 -1.40 0.00 0.00 179.01 176.79 3kgb n ASP 276 N -2.67 0.06 -4.22 1.42 8.00 -0.29 -4.64 116.55 114.21 3kgb n ASP 276 Ca 0.02 0.52 -0.34 0.00 0.71 0.00 0.00 54.79 55.69 3kgb n ASP 276 Cb 0.28 -0.53 -0.15 0.00 -0.02 0.00 0.00 41.12 40.70 3kgb n ASP 276 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 3kgb s PHE 277 N -3.04 2.87 -0.22 1.24 0.08 -1.01 -0.33 117.98 117.58 3kgb s PHE 277 Ca 0.05 -1.26 -0.08 0.00 0.12 0.00 0.00 56.93 55.76 3kgb s PHE 277 Cb 0.07 -2.02 -0.04 0.00 -0.57 0.00 0.00 43.02 40.47 3kgb s PHE 277 CO 0.21 -0.67 0.08 -2.00 -0.10 0.00 0.00 175.22 172.74 3kgb s GLU 278 N 1.38 3.84 -0.25 0.44 2.12 -0.73 -4.97 118.70 120.53 3kgb s GLU 278 Ca 0.05 -0.40 -0.12 0.00 0.36 0.00 0.00 54.97 54.86 3kgb s GLU 278 Cb -0.14 -3.32 -0.05 0.00 0.26 0.00 0.00 34.13 30.89 3kgb s GLU 278 CO -0.08 0.02 0.25 -1.17 -0.54 0.00 0.00 175.26 173.75 3kgb s LEU 279 N 1.07 4.09 -0.07 2.70 2.96 -1.26 -1.41 118.68 126.75 3kgb s LEU 279 Ca 0.05 0.20 0.05 0.00 -0.22 0.00 0.00 54.13 54.20 3kgb s LEU 279 Cb -0.14 -2.25 -0.00 0.00 0.50 0.00 0.00 46.19 44.30 3kgb s LEU 279 CO 0.03 -0.03 -0.23 -0.69 -1.32 0.00 0.00 176.35 174.11 3kgb s VAL 280 N 1.43 1.97 -0.72 1.68 1.01 0.57 -4.77 120.40 121.57 3kgb s VAL 280 Ca 0.11 -1.00 -0.01 0.00 0.00 0.00 0.00 61.98 61.09 3kgb s VAL 280 Cb -0.15 -1.69 0.00 0.00 0.00 0.00 0.00 36.38 34.55 3kgb s VAL 280 CO 0.07 0.55 0.09 0.61 0.00 0.00 0.00 175.10 176.42 3kgb n GLY 281 N 3.24 0.06 3.60 4.51 0.00 -1.26 0.15 105.19 115.49 3kgb n GLY 281 Ca -0.18 -0.47 -0.42 0.00 0.00 0.00 0.00 46.02 44.94 3kgb n GLY 281 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 3kgb s TYR 282 N -2.57 3.15 -0.45 1.61 5.04 -1.26 -4.12 117.35 118.75 3kgb s TYR 282 Ca 0.05 0.72 0.06 0.00 -2.44 0.00 0.00 57.07 55.45 3kgb s TYR 282 Cb -0.02 -3.37 0.21 0.00 0.35 0.00 0.00 41.96 39.13 3kgb s TYR 282 CO 0.06 -0.68 0.46 -3.47 -1.34 0.00 0.00 175.55 170.58 3kgb n ASP 283 N 6.39 0.45 -4.80 4.32 2.03 -1.26 -5.06 116.55 118.63 3kgb n ASP 283 Ca 0.04 -2.67 -0.34 0.00 0.52 0.00 0.00 54.79 52.34 3kgb n ASP 283 Cb 0.48 -0.62 -0.03 0.00 -0.72 0.00 0.00 41.12 40.24 3kgb n ASP 283 CO 0.00 0.00 0.00 -2.16 -1.92 0.00 0.00 177.20 173.12 3kgb s PRO 284 N -0.81 3.73 0.00 -0.67 0.04 -1.26 -4.89 135.00 131.14 3kgb s PRO 284 Ca 0.34 1.35 0.00 0.00 0.04 0.00 0.00 61.00 62.73 3kgb s PRO 284 Cb 0.10 -2.08 0.00 0.00 0.04 0.00 0.00 34.50 32.55 3kgb s PRO 284 CO -0.14 -0.49 0.39 0.72 0.04 0.00 0.00 177.00 177.52