#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kcq s LYS 2 N 0.00 3.02 -0.14 2.12 3.01 -0.57 -2.23 119.74 124.95 2kcq s LYS 2 Ca 0.00 -0.68 -0.25 0.00 -1.01 0.00 0.00 55.97 54.04 2kcq s LYS 2 Cb 0.00 -2.54 0.06 0.00 -1.01 0.00 0.00 37.83 34.34 2kcq s LYS 2 CO 0.00 0.40 0.61 -0.08 0.51 0.00 0.00 175.35 176.79 2kcq s THR 3 N -0.13 0.01 0.52 2.17 -1.32 -1.14 -1.22 115.64 114.52 2kcq s THR 3 Ca -0.01 -0.05 -0.19 0.00 -1.21 0.00 0.00 61.69 60.23 2kcq s THR 3 Cb -0.14 -0.90 -0.07 0.00 -1.51 0.00 0.00 72.50 69.89 2kcq s THR 3 CO 0.03 -0.03 1.05 0.42 -2.21 0.00 0.00 174.62 173.88 2kcq s THR 4 N -0.43 3.76 0.44 5.08 -4.23 -1.26 -4.27 115.64 114.74 2kcq s THR 4 Ca -0.06 1.03 0.12 0.00 -1.18 0.00 0.00 61.69 61.60 2kcq s THR 4 Cb -0.03 -3.43 0.21 0.00 1.34 0.00 0.00 72.50 70.60 2kcq s THR 4 CO 0.05 -0.30 2.02 1.55 -0.54 0.00 0.00 174.62 177.39 2kcq h PRO 5 N 1.26 0.16 -0.17 3.99 0.13 -1.99 -1.54 132.00 133.84 2kcq h PRO 5 Ca -0.49 -0.02 -0.08 0.00 -0.87 0.00 0.00 66.00 64.54 2kcq h PRO 5 Cb 1.22 -0.03 -0.01 0.00 0.13 0.00 0.00 31.00 32.31 2kcq h PRO 5 CO 0.58 0.23 -0.26 0.38 -0.23 0.00 0.00 178.00 178.70 2kcq h ASP 6 N 0.16 0.31 -0.27 1.44 2.03 -1.99 0.37 116.42 118.47 2kcq h ASP 6 Ca 0.04 -0.10 -0.07 0.00 -0.73 0.00 0.00 57.03 56.17 2kcq h ASP 6 Cb 0.19 -0.08 -0.01 0.00 -0.83 0.00 0.00 39.33 38.60 2kcq h ASP 6 CO 0.01 0.57 -0.10 0.40 -1.03 0.00 0.00 179.24 179.09 2kcq h ILE 7 N 0.28 1.29 -0.84 4.15 1.08 -1.68 -1.31 117.51 120.48 2kcq h ILE 7 Ca 0.04 -1.16 0.03 0.00 -0.39 0.00 0.00 64.86 63.39 2kcq h ILE 7 Cb 0.61 1.48 -0.05 0.00 -3.07 0.00 0.00 36.82 35.80 2kcq h ILE 7 CO 0.04 0.36 0.56 -0.07 -0.69 0.00 0.00 178.15 178.35 2kcq h LEU 8 N 0.28 0.91 -0.22 1.44 3.38 -0.99 0.13 115.31 120.24 2kcq h LEU 8 Ca 0.06 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.01 2kcq h LEU 8 Cb 0.59 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 41.12 2kcq h LEU 8 CO 0.03 0.63 0.08 -0.78 0.09 0.00 0.00 178.44 178.49 2kcq h ASP 9 N 1.06 0.31 -0.12 -0.43 3.58 -0.79 -1.37 116.42 118.66 2kcq h ASP 9 Ca 0.33 -0.19 -0.00 0.00 0.42 0.00 0.00 57.03 57.59 2kcq h ASP 9 Cb 0.01 -0.08 -0.01 0.00 1.72 0.00 0.00 39.33 40.97 2kcq h ASP 9 CO -0.10 0.42 0.07 1.56 -2.88 0.00 0.00 179.24 178.31 2kcq h GLN 10 N 0.19 0.18 -0.05 0.28 4.20 -0.40 -1.36 115.11 118.15 2kcq h GLN 10 Ca 0.07 -0.01 -0.01 0.00 0.06 0.00 0.00 58.65 58.76 2kcq h GLN 10 Cb 0.21 -0.04 -0.00 0.00 0.30 0.00 0.00 27.48 27.95 2kcq h GLN 10 CO -0.00 0.14 -0.02 0.82 -0.67 0.00 0.00 178.83 179.10 2kcq h ILE 11 N 0.18 1.32 -0.49 2.54 2.04 -0.29 -0.14 117.51 122.66 2kcq h ILE 11 Ca 0.05 -0.98 -0.06 0.00 1.00 0.00 0.00 64.86 64.87 2kcq h ILE 11 Cb 0.01 1.88 -0.02 0.00 -0.74 0.00 0.00 36.82 37.95 2kcq h ILE 11 CO -0.01 0.27 0.07 0.08 0.00 0.00 0.00 178.15 178.55 2kcq h ARG 12 N -0.28 0.78 -0.40 2.37 0.11 -0.85 -1.62 114.38 114.50 2kcq h ARG 12 Ca 0.01 -0.18 -0.15 0.00 0.10 0.00 0.00 59.98 59.77 2kcq h ARG 12 Cb 0.44 -0.11 -0.01 0.00 1.11 0.00 0.00 29.97 31.40 2kcq h ARG 12 CO 0.01 0.75 -0.33 0.28 0.10 0.00 0.00 179.97 180.77 2kcq h VAL 13 N 0.74 1.27 -0.08 0.08 2.07 -1.28 -2.86 116.25 116.19 2kcq h VAL 13 Ca 0.16 -1.49 0.02 0.00 0.82 0.00 0.00 66.70 66.21 2kcq h VAL 13 Cb 0.36 1.31 -0.00 0.00 -1.52 0.00 0.00 31.29 31.44 2kcq h VAL 13 CO 0.01 0.50 0.06 -0.74 0.02 0.00 0.00 177.57 177.42 2kcq h HIS 14 N 0.75 0.00 -0.24 1.57 -0.00 -0.19 0.87 115.15 117.90 2kcq h HIS 14 Ca 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.45 2kcq h HIS 14 Cb 0.90 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 28.30 2kcq h HIS 14 CO 0.05 0.00 0.16 0.78 -0.00 0.00 0.00 177.93 178.92 2kcq h GLY 15 N 0.00 0.35 1.44 5.26 0.00 -1.08 0.12 103.07 109.15 2kcq h GLY 15 Ca 0.04 -0.14 -0.22 0.00 0.00 0.00 0.00 47.33 47.01 2kcq h GLY 15 CO -0.00 0.13 -0.87 0.00 0.00 0.00 0.00 176.54 175.80 2kcq h ALA 16 N 1.07 0.38 -0.54 3.60 0.00 -1.46 -3.16 119.26 119.15 2kcq h ALA 16 Ca 0.09 -0.66 -0.11 0.00 0.00 0.00 0.00 54.91 54.23 2kcq h ALA 16 Cb -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 2kcq h ALA 16 CO -0.02 0.76 -0.11 0.22 0.00 0.00 0.00 179.25 180.10 2kcq h ASP 17 N 0.33 1.01 0.08 0.00 3.58 -0.64 -3.15 116.42 117.62 2kcq h ASP 17 Ca -0.07 -0.33 -0.25 0.00 0.42 0.00 0.00 57.03 56.80 2kcq h ASP 17 Cb 1.49 -0.27 0.01 0.00 1.72 0.00 0.00 39.33 42.28 2kcq h ASP 17 CO 0.16 1.12 -0.98 0.00 -2.88 0.00 0.00 179.24 176.66 2kcq h ALA 18 N 0.97 0.23 -2.34 -0.78 0.00 -0.88 -3.46 119.26 112.99 2kcq h ALA 18 Ca 0.14 -0.69 -0.51 0.00 0.00 0.00 0.00 54.91 53.85 2kcq h ALA 18 Cb 0.67 0.03 0.12 0.00 0.00 0.00 0.00 17.79 18.60 2kcq h ALA 18 CO 0.05 0.72 0.34 0.71 0.00 0.00 0.00 179.25 181.07 2kcq s TYR 19 N -3.36 2.74 -1.58 0.00 1.51 -1.19 -2.09 117.35 113.38 2kcq s TYR 19 Ca -0.09 1.52 0.20 0.00 -1.01 0.00 0.00 57.07 57.69 2kcq s TYR 19 Cb 0.08 -3.02 1.07 0.00 -0.11 0.00 0.00 41.96 39.98 2kcq s TYR 19 CO 0.90 -1.61 1.63 -0.35 -1.11 0.00 0.00 175.55 175.01 2kcq n PRO 20 N -3.24 0.38 -1.40 -1.71 -0.04 -1.26 -4.87 135.00 122.86 2kcq n PRO 20 Ca 0.09 0.07 -0.32 0.00 -0.04 0.00 0.00 63.50 63.30 2kcq n PRO 20 Cb 0.53 -1.50 0.08 0.00 -0.04 0.00 0.00 33.50 32.57 2kcq n PRO 20 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 2kcq s GLU 21 N -2.42 2.30 -0.68 0.54 2.02 -0.89 -4.90 118.70 114.67 2kcq s GLU 21 Ca 0.22 1.38 -0.26 0.00 0.02 0.00 0.00 54.97 56.33 2kcq s GLU 21 Cb 0.14 -1.89 -0.02 0.00 0.10 0.00 0.00 34.13 32.46 2kcq s GLU 21 CO 0.29 -1.64 1.80 -1.21 0.02 0.00 0.00 175.26 174.51 2kcq s GLU 22 N -4.43 2.70 -0.48 1.61 8.01 -1.26 -4.85 118.70 120.00 2kcq s GLU 22 Ca 0.66 0.34 -0.07 0.00 0.01 0.00 0.00 54.97 55.92 2kcq s GLU 22 Cb -0.21 -4.48 -0.17 0.00 -4.31 0.00 0.00 34.13 24.96 2kcq s GLU 22 CO 0.49 -2.75 3.31 0.41 0.01 0.00 0.00 175.26 176.74 2kcq n GLY 23 N 5.85 3.56 3.76 -1.39 0.00 -1.26 -4.83 105.19 110.89 2kcq n GLY 23 Ca 0.21 -1.40 -0.34 0.00 0.00 0.00 0.00 46.02 44.49 2kcq n GLY 23 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kcq s GLY 25 N -2.30 -0.21 0.24 0.00 0.00 -1.22 -1.76 107.32 102.06 2kcq s GLY 25 Ca 0.70 0.24 0.09 0.00 0.00 0.00 0.00 44.72 45.74 2kcq s GLY 25 CO 0.39 3.29 -0.15 -1.36 0.00 0.00 0.00 173.10 175.27 2kcq s PHE 26 N -2.19 1.94 -0.40 1.90 0.08 -1.18 -2.63 117.98 115.51 2kcq s PHE 26 Ca 0.23 -0.51 -0.18 0.00 0.12 0.00 0.00 56.93 56.58 2kcq s PHE 26 Cb 0.01 -0.92 0.01 0.00 -0.57 0.00 0.00 43.02 41.56 2kcq s PHE 26 CO -0.01 0.46 0.52 -0.51 -0.10 0.00 0.00 175.22 175.58 2kcq s LEU 27 N -3.40 4.55 -0.16 -0.37 1.43 0.03 -3.81 118.68 116.96 2kcq s LEU 27 Ca 0.26 -0.33 -0.06 0.00 -1.03 0.00 0.00 54.13 52.97 2kcq s LEU 27 Cb -0.01 -2.55 -0.04 0.00 0.03 0.00 0.00 46.19 43.62 2kcq s LEU 27 CO 0.10 -0.59 0.04 -0.76 0.23 0.00 0.00 176.35 175.38 2kcq s LEU 28 N 2.41 3.74 0.00 1.79 1.43 -0.67 -0.96 118.68 126.42 2kcq s LEU 28 Ca 0.17 0.09 0.00 0.00 -1.03 0.00 0.00 54.13 53.37 2kcq s LEU 28 Cb -0.16 -1.92 0.00 0.00 0.03 0.00 0.00 46.19 44.14 2kcq s LEU 28 CO 0.15 0.23 0.00 0.61 0.23 0.00 0.00 176.35 177.57 2kcq n GLY 29 N 3.18 1.81 3.28 -3.19 0.00 -0.42 -0.60 105.19 109.25 2kcq n GLY 29 Ca -0.17 -0.20 -0.16 0.00 0.00 0.00 0.00 46.02 45.49 2kcq n GLY 29 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2kcq s THR 30 N -0.39 1.35 -0.53 2.61 -4.23 -0.78 -0.34 115.64 113.33 2kcq s THR 30 Ca 0.00 -2.08 -0.23 0.00 -1.18 0.00 0.00 61.69 58.20 2kcq s THR 30 Cb 0.00 -1.88 0.04 0.00 1.34 0.00 0.00 72.50 72.00 2kcq s THR 30 CO 0.00 -0.68 0.86 -0.69 -0.54 0.00 0.00 174.62 173.58 2kcq s VAL 31 N -3.13 4.51 0.12 2.29 1.01 -1.26 -1.41 120.40 122.53 2kcq s VAL 31 Ca 0.18 0.15 0.00 0.00 0.00 0.00 0.00 61.98 62.31 2kcq s VAL 31 Cb 0.01 -4.47 -0.04 0.00 0.00 0.00 0.00 36.38 31.88 2kcq s VAL 31 CO 0.03 -1.01 0.28 0.28 0.00 0.00 0.00 175.10 174.68 2kcq s THR 32 N 3.62 5.32 0.00 3.92 -1.32 -0.32 -4.11 115.64 122.74 2kcq s THR 32 Ca 0.27 -0.44 0.00 0.00 -1.21 0.00 0.00 61.69 60.31 2kcq s THR 32 Cb -0.14 -3.68 0.00 0.00 -1.51 0.00 0.00 72.50 67.17 2kcq s THR 32 CO 0.18 0.00 0.00 0.47 -2.21 0.00 0.00 174.62 173.07 2kcq n ASP 33 N -0.16 0.00 -3.55 8.08 9.92 -1.26 -0.84 116.55 128.74 2kcq n ASP 33 Ca -0.05 0.00 -0.25 0.00 -0.53 0.00 0.00 54.79 53.96 2kcq n ASP 33 Cb 0.52 -1.46 0.04 0.00 -0.64 0.00 0.00 41.12 39.58 2kcq n ASP 33 CO 0.00 0.00 0.00 -0.67 0.13 0.00 0.00 177.20 176.66 2kcq n ASP 34 N 0.00 -5.82 0.00 -2.24 2.03 -1.26 -2.04 116.55 107.23 2kcq n ASP 34 Ca 0.00 -0.85 0.00 0.00 0.52 0.00 0.00 54.79 54.46 2kcq n ASP 34 Cb 0.00 -3.77 0.00 0.00 -0.72 0.00 0.00 41.12 36.63 2kcq n ASP 34 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kcq n GLY 35 N -1.61 0.42 3.94 0.27 0.00 -1.05 -4.66 105.19 102.50 2kcq n GLY 35 Ca -0.10 -0.02 -0.24 0.00 0.00 0.00 0.00 46.02 45.67 2kcq n GLY 35 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kcq s ASP 36 N 0.00 4.78 -0.04 1.61 2.15 -0.02 -4.98 116.67 120.16 2kcq s ASP 36 Ca 0.00 -1.12 0.00 0.00 0.43 0.00 0.00 52.55 51.86 2kcq s ASP 36 Cb 0.00 0.34 0.03 0.00 -0.30 0.00 0.00 42.92 42.99 2kcq s ASP 36 CO 0.00 -1.15 -0.01 0.54 -0.17 0.00 0.00 175.17 174.38 2kcq s ASN 37 N -4.38 0.71 0.04 -0.34 4.22 -1.26 -1.18 114.94 112.75 2kcq s ASN 37 Ca 0.42 -0.05 0.07 0.00 -2.14 0.00 0.00 52.86 51.16 2kcq s ASN 37 Cb -0.03 -0.29 -0.03 0.00 1.28 0.00 0.00 41.25 42.17 2kcq s ASN 37 CO 0.26 -0.11 -0.17 0.00 -2.04 0.00 0.00 177.10 175.04 2kcq s ARG 38 N 1.16 2.09 -0.30 3.55 1.70 -0.50 -1.51 118.95 125.14 2kcq s ARG 38 Ca -0.08 -0.98 -0.11 0.00 -0.47 0.00 0.00 55.73 54.10 2kcq s ARG 38 Cb -0.13 -2.21 -0.03 0.00 -0.57 0.00 0.00 34.95 32.01 2kcq s ARG 38 CO -0.02 0.54 0.18 0.08 -1.08 0.00 0.00 175.30 175.00 2kcq s VAL 39 N -0.95 5.03 -0.07 4.99 1.01 -0.36 -1.86 120.40 128.20 2kcq s VAL 39 Ca 0.15 -0.10 0.12 0.00 0.00 0.00 0.00 61.98 62.16 2kcq s VAL 39 Cb -0.11 -3.48 -0.18 0.00 0.00 0.00 0.00 36.38 32.61 2kcq s VAL 39 CO 0.06 0.15 0.18 0.00 0.00 0.00 0.00 175.10 175.49 2kcq n ALA 40 N 5.04 2.11 -3.17 5.51 0.00 0.23 -4.55 120.51 125.68 2kcq n ALA 40 Ca -0.14 -0.57 -0.13 0.00 0.00 0.00 0.00 53.44 52.60 2kcq n ALA 40 Cb 0.51 -0.25 -0.07 0.00 0.00 0.00 0.00 19.45 19.64 2kcq n ALA 40 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kcq s ALA 41 N -2.64 -0.98 0.11 0.00 0.00 -0.14 -5.01 121.76 113.10 2kcq s ALA 41 Ca -0.06 0.33 0.09 0.00 0.00 0.00 0.00 51.96 52.33 2kcq s ALA 41 Cb 0.06 0.28 -0.04 0.00 0.00 0.00 0.00 23.12 23.43 2kcq s ALA 41 CO 0.54 -0.42 -0.20 -0.51 0.00 0.00 0.00 175.76 175.18 2kcq s LEU 42 N -1.86 2.62 -0.07 0.00 1.43 -1.26 -1.68 118.68 117.85 2kcq s LEU 42 Ca -0.07 -0.58 -0.05 0.00 -1.03 0.00 0.00 54.13 52.40 2kcq s LEU 42 Cb -0.01 -1.48 0.03 0.00 0.03 0.00 0.00 46.19 44.76 2kcq s LEU 42 CO -0.01 0.19 0.18 -2.28 0.23 0.00 0.00 176.35 174.66 2kcq s HIS 43 N -1.11 -0.22 0.20 0.29 2.46 -1.25 -5.00 115.29 110.67 2kcq s HIS 43 Ca 0.17 0.55 -0.30 0.00 0.47 0.00 0.00 55.06 55.95 2kcq s HIS 43 Cb -0.10 0.02 -0.08 0.00 -0.13 0.00 0.00 32.58 32.28 2kcq s HIS 43 CO 0.09 -0.15 1.18 1.03 -2.47 0.00 0.00 174.74 174.42 2kcq s ARG 44 N 0.68 4.51 0.00 2.88 1.81 -1.26 -3.08 118.95 124.49 2kcq s ARG 44 Ca -0.05 1.87 0.00 0.00 -1.72 0.00 0.00 55.73 55.83 2kcq s ARG 44 Cb -0.06 -3.23 0.00 0.00 -0.45 0.00 0.00 34.95 31.21 2kcq s ARG 44 CO -0.04 -0.04 0.00 0.00 -0.68 0.00 0.00 175.30 174.54 2kcq n ALA 45 N 2.28 0.00 -2.68 2.13 0.00 -0.72 -4.87 120.51 116.65 2kcq n ALA 45 Ca 0.03 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.17 2kcq n ALA 45 Cb 0.45 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.80 2kcq n ALA 45 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.50 177.42 2kcq s THR 46 N 1.22 1.48 -0.98 0.00 -1.32 -1.26 -4.80 115.64 109.98 2kcq s THR 46 Ca 0.00 -2.00 -0.23 0.00 -1.21 0.00 0.00 61.69 58.25 2kcq s THR 46 Cb 0.00 -2.55 0.02 0.00 -1.51 0.00 0.00 72.50 68.46 2kcq s THR 46 CO 0.00 0.00 1.62 0.21 -2.21 0.00 0.00 174.62 174.24 2kcq s ASN 47 N -3.78 6.05 -0.10 8.08 3.84 -1.26 -4.91 114.94 122.87 2kcq s ASN 47 Ca 0.20 -1.20 -0.40 0.00 0.21 0.00 0.00 52.86 51.67 2kcq s ASN 47 Cb 0.05 -2.57 -0.18 0.00 -0.55 0.00 0.00 41.25 38.01 2kcq s ASN 47 CO 0.10 -1.92 1.39 -2.11 -2.79 0.00 0.00 177.10 171.78 2kcq n ARG 48 N 8.87 0.69 -2.42 0.43 -4.01 -1.26 -4.89 116.66 114.07 2kcq n ARG 48 Ca 0.36 0.25 -0.27 0.00 -1.04 0.00 0.00 57.85 57.15 2kcq n ARG 48 Cb 0.50 -1.84 0.00 0.00 -3.04 0.00 0.00 32.46 28.08 2kcq n ARG 48 CO 0.00 0.00 0.00 2.89 -3.04 0.00 0.00 177.63 177.48 2kcq n ARG 49 N 3.08 3.45 0.00 2.89 0.00 -1.26 -4.87 116.66 119.95 2kcq n ARG 49 Ca 0.22 -4.46 0.06 0.00 -0.00 0.00 0.00 57.85 53.67 2kcq n ARG 49 Cb 0.11 -2.25 0.30 0.00 -0.00 0.00 0.00 32.46 30.62 2kcq n ARG 49 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.63 176.50 2kcq n SER 50 N -0.51 0.00 -0.28 2.89 3.41 -1.26 -4.95 113.62 112.92 2kcq n SER 50 Ca 0.40 -0.01 0.00 0.00 -0.26 0.00 0.00 58.87 59.00 2kcq n SER 50 Cb 0.70 -0.20 0.00 0.00 -0.26 0.00 0.00 64.21 64.44 2kcq n SER 50 CO 0.00 0.00 0.00 1.21 -0.16 0.00 0.00 175.04 176.09 2kcq n GLU 51 N -1.20 0.00 -2.17 4.33 2.13 -1.26 -4.68 120.64 117.79 2kcq n GLU 51 Ca 0.06 0.00 -0.42 0.00 0.66 0.00 0.00 57.16 57.47 2kcq n GLU 51 Cb 0.07 0.00 -0.03 0.00 0.27 0.00 0.00 31.44 31.76 2kcq n GLU 51 CO 0.00 0.00 0.00 -0.65 -0.41 0.00 0.00 177.13 176.07 2kcq s GLN 52 N 0.00 4.34 -0.91 5.31 1.11 -1.26 -4.93 119.66 123.32 2kcq s GLN 52 Ca 0.00 2.09 -0.25 0.00 0.01 0.00 0.00 55.36 57.21 2kcq s GLN 52 Cb 0.00 -3.22 0.04 0.00 -1.01 0.00 0.00 33.01 28.82 2kcq s GLN 52 CO 0.00 -0.38 1.39 1.03 0.01 0.00 0.00 175.29 177.35 2kcq s ARG 53 N 0.60 3.43 0.12 2.91 0.52 -1.26 -4.98 118.95 120.28 2kcq s ARG 53 Ca 0.62 -0.78 -0.30 0.00 -0.52 0.00 0.00 55.73 54.75 2kcq s ARG 53 Cb -0.37 -4.91 -0.06 0.00 0.52 0.00 0.00 34.95 30.12 2kcq s ARG 53 CO 0.34 -2.20 1.09 0.99 0.02 0.00 0.00 175.30 175.54 2kcq s THR 54 N 5.32 4.11 -0.08 0.02 2.01 -1.26 -4.97 115.64 120.80 2kcq s THR 54 Ca 0.42 1.68 -0.13 0.00 0.31 0.00 0.00 61.69 63.98 2kcq s THR 54 Cb -0.03 -4.08 -0.29 0.00 0.01 0.00 0.00 72.50 68.12 2kcq s THR 54 CO -0.00 0.22 0.59 0.03 -0.69 0.00 0.00 174.62 174.77 2kcq h ARG 55 N 5.84 0.32 0.00 4.92 2.47 -2.05 -3.40 114.38 122.48 2kcq h ARG 55 Ca -0.43 -0.54 0.00 0.00 -1.26 0.00 0.00 59.98 57.75 2kcq h ARG 55 Cb 1.21 0.20 0.00 0.00 -1.65 0.00 0.00 29.97 29.73 2kcq h ARG 55 CO 0.75 1.26 -1.03 0.54 0.56 0.00 0.00 179.97 182.05 2kcq n ARG 56 N -3.74 0.13 -4.94 0.04 1.74 -1.26 -4.88 116.66 103.75 2kcq n ARG 56 Ca -0.26 -0.02 -0.31 0.00 -0.77 0.00 0.00 57.85 56.50 2kcq n ARG 56 Cb 0.99 -1.52 -0.17 0.00 -1.02 0.00 0.00 32.46 30.74 2kcq n ARG 56 CO 0.00 0.00 0.00 -0.47 -1.52 0.00 0.00 177.63 175.64 2kcq s TYR 57 N -3.10 2.36 -0.07 -1.55 5.04 -1.26 -5.10 117.35 113.66 2kcq s TYR 57 Ca 0.06 -1.02 -0.24 0.00 -2.44 0.00 0.00 57.07 53.43 2kcq s TYR 57 Cb 0.16 -1.60 -0.03 0.00 0.35 0.00 0.00 41.96 40.83 2kcq s TYR 57 CO 0.83 -0.44 0.74 -2.00 -1.34 0.00 0.00 175.55 173.34 2kcq s GLU 58 N 0.55 4.43 0.00 4.97 2.12 -1.26 -4.74 118.70 124.77 2kcq s GLU 58 Ca -0.15 0.94 0.00 0.00 0.36 0.00 0.00 54.97 56.13 2kcq s GLU 58 Cb -0.17 -3.47 0.00 0.00 0.26 0.00 0.00 34.13 30.76 2kcq s GLU 58 CO 0.05 0.00 0.00 1.28 -0.54 0.00 0.00 175.26 176.05 2kcq n LEU 59 N 3.98 0.00 -4.74 2.70 7.99 -1.26 -5.12 117.00 120.55 2kcq n LEU 59 Ca 0.00 0.00 -0.41 0.00 -0.01 0.00 0.00 56.01 55.59 2kcq n LEU 59 Cb 0.51 0.00 -0.05 0.00 -0.11 0.00 0.00 43.42 43.77 2kcq n LEU 59 CO 0.48 0.00 0.69 0.28 -1.51 0.00 0.00 177.39 177.33 2kcq s THR 60 N -0.89 4.24 -0.47 -5.08 -1.32 -1.26 -5.01 115.64 105.86 2kcq s THR 60 Ca 0.00 1.97 -0.23 0.00 -1.21 0.00 0.00 61.69 62.22 2kcq s THR 60 Cb 0.00 -4.26 0.03 0.00 -1.51 0.00 0.00 72.50 66.76 2kcq s THR 60 CO 0.00 0.35 0.80 0.00 -2.21 0.00 0.00 174.62 173.57 2kcq s ALA 61 N -0.36 3.27 0.32 11.08 0.00 -1.26 -5.04 121.76 129.77 2kcq s ALA 61 Ca 0.46 -1.09 -0.12 0.00 0.00 0.00 0.00 51.96 51.21 2kcq s ALA 61 Cb -0.25 -3.51 -0.08 0.00 0.00 0.00 0.00 23.12 19.28 2kcq s ALA 61 CO 0.32 -2.01 0.69 0.34 0.00 0.00 0.00 175.76 175.09 2kcq s ASP 62 N 2.28 6.66 0.00 0.00 2.15 -1.26 -4.16 116.67 122.35 2kcq s ASP 62 Ca 0.29 1.12 0.00 0.00 0.43 0.00 0.00 52.55 54.39 2kcq s ASP 62 Cb -0.13 -2.31 0.00 0.00 -0.30 0.00 0.00 42.92 40.18 2kcq s ASP 62 CO 0.21 -0.21 0.00 -0.67 -0.17 0.00 0.00 175.17 174.33 2kcq n ASP 63 N -0.55 0.00 -0.23 -0.34 2.03 -1.26 -4.23 116.55 111.97 2kcq n ASP 63 Ca 0.02 0.00 0.03 0.00 0.52 0.00 0.00 54.79 55.36 2kcq n ASP 63 Cb 0.53 0.00 0.14 0.00 -0.72 0.00 0.00 41.12 41.08 2kcq n ASP 63 CO 0.00 0.00 0.00 0.22 -1.92 0.00 0.00 177.20 175.50 2kcq h TYR 64 N 0.00 0.40 -0.80 -0.67 3.20 -1.97 -0.70 116.97 116.44 2kcq h TYR 64 Ca 0.00 0.03 0.17 0.00 3.14 0.00 0.00 58.73 62.07 2kcq h TYR 64 Cb 0.00 -0.07 -0.05 0.00 1.54 0.00 0.00 36.73 38.14 2kcq h TYR 64 CO 0.00 0.05 0.53 0.00 -1.64 0.00 0.00 178.16 177.10 2kcq h ARG 65 N 0.39 0.38 -0.16 1.82 2.47 -1.74 0.16 114.38 117.70 2kcq h ARG 65 Ca 0.36 -0.02 -0.02 0.00 -1.26 0.00 0.00 59.98 59.03 2kcq h ARG 65 Cb 0.52 -0.08 -0.01 0.00 -1.65 0.00 0.00 29.97 28.75 2kcq h ARG 65 CO -0.38 0.25 0.01 0.00 0.56 0.00 0.00 179.97 180.41 2kcq h ALA 66 N 1.63 0.21 -0.23 0.04 0.00 -1.42 0.66 119.26 120.16 2kcq h ALA 66 Ca 0.40 -0.18 -0.14 0.00 0.00 0.00 0.00 54.91 54.99 2kcq h ALA 66 Cb 0.98 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.70 2kcq h ALA 66 CO -0.13 -0.10 -0.43 0.00 0.00 0.00 0.00 179.25 178.59 2kcq h ALA 67 N 0.79 0.83 -0.12 0.00 0.00 -1.44 -1.50 119.26 117.83 2kcq h ALA 67 Ca 0.05 -0.45 -0.01 0.00 0.00 0.00 0.00 54.91 54.50 2kcq h ALA 67 Cb 0.34 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 2kcq h ALA 67 CO 0.01 0.65 0.05 0.22 0.00 0.00 0.00 179.25 180.18 2kcq h ASP 68 N 0.45 0.16 -0.01 0.00 1.82 -0.48 -2.10 116.42 116.26 2kcq h ASP 68 Ca 0.03 -0.14 -0.00 0.00 -0.39 0.00 0.00 57.03 56.53 2kcq h ASP 68 Cb 0.93 -0.04 -0.00 0.00 0.68 0.00 0.00 39.33 40.90 2kcq h ASP 68 CO 0.08 0.26 -0.01 0.00 -1.61 0.00 0.00 179.24 177.96 2kcq h ALA 69 N 0.91 0.01 -0.58 -0.78 0.00 0.35 -2.85 119.26 116.32 2kcq h ALA 69 Ca 0.04 -0.23 0.06 0.00 0.00 0.00 0.00 54.91 54.78 2kcq h ALA 69 Cb 0.15 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.90 2kcq h ALA 69 CO -0.00 -0.25 0.39 0.00 0.00 0.00 0.00 179.25 179.38 2kcq h ALA 70 N 0.54 1.85 0.19 0.00 0.00 -1.31 0.21 119.26 120.73 2kcq h ALA 70 Ca 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 2kcq h ALA 70 Cb 0.47 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.13 2kcq h ALA 70 CO 0.00 0.06 -0.09 0.00 0.00 0.00 0.00 179.25 179.22 2kcq h ALA 71 N 1.69 -0.25 -0.37 0.00 0.00 -1.33 -1.53 119.26 117.46 2kcq h ALA 71 Ca 0.25 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.99 2kcq h ALA 71 Cb 0.30 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 2kcq h ALA 71 CO -0.07 -0.57 -0.02 1.96 0.00 0.00 0.00 179.25 180.55 2kcq h GLN 72 N -0.41 0.60 -0.79 0.00 4.20 -1.00 0.63 115.11 118.35 2kcq h GLN 72 Ca -0.03 -0.15 -0.01 0.00 0.06 0.00 0.00 58.65 58.53 2kcq h GLN 72 Cb 0.31 -0.08 -0.04 0.00 0.30 0.00 0.00 27.48 27.98 2kcq h GLN 72 CO 0.04 0.64 0.47 0.93 -0.67 0.00 0.00 178.83 180.24 2kcq h GLU 73 N 0.57 1.07 -0.22 1.46 5.08 -0.53 -1.81 114.58 120.19 2kcq h GLU 73 Ca 0.12 -0.10 0.00 0.00 -1.00 0.00 0.00 59.36 58.38 2kcq h GLU 73 Cb 0.40 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.42 2kcq h GLU 73 CO 0.02 0.75 0.00 1.04 -1.00 0.00 0.00 179.01 179.82 2kcq n GLN 74 N -4.38 1.78 -1.04 2.33 6.02 -0.59 -4.90 117.38 116.61 2kcq n GLN 74 Ca 0.08 -1.19 -0.01 0.00 -0.01 0.00 0.00 57.00 55.87 2kcq n GLN 74 Cb 0.07 -1.37 -0.01 0.00 1.02 0.00 0.00 30.24 29.95 2kcq n GLN 74 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 2kcq n GLY 75 N 1.13 0.51 2.64 1.08 0.00 -0.56 -5.02 105.19 104.97 2kcq n GLY 75 Ca 0.15 -0.68 -0.20 0.00 0.00 0.00 0.00 46.02 45.29 2kcq n GLY 75 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2kcq n LEU 76 N -0.17 0.00 -4.03 0.99 4.77 0.21 -4.94 117.00 113.84 2kcq n LEU 76 Ca -0.01 -2.12 -0.10 0.00 -0.03 0.00 0.00 56.01 53.75 2kcq n LEU 76 Cb 0.06 0.09 -0.06 0.00 -2.33 0.00 0.00 43.42 41.19 2kcq n LEU 76 CO 0.02 -0.42 0.13 1.51 -1.33 0.00 0.00 177.39 177.30 2kcq s ASP 77 N -3.15 0.01 -0.49 -1.43 -4.77 0.54 -2.78 116.67 104.60 2kcq s ASP 77 Ca 0.13 -1.03 -0.29 0.00 -3.30 0.00 0.00 52.55 48.06 2kcq s ASP 77 Cb -0.01 0.57 0.02 0.00 -1.09 0.00 0.00 42.92 42.41 2kcq s ASP 77 CO 0.08 -1.12 1.31 -0.69 0.70 0.00 0.00 175.17 175.45 2kcq s VAL 78 N -3.94 3.97 -1.46 2.11 1.01 -1.26 -1.30 120.40 119.53 2kcq s VAL 78 Ca 0.25 0.93 0.19 0.00 0.00 0.00 0.00 61.98 63.35 2kcq s VAL 78 Cb 0.00 -4.44 -0.07 0.00 0.00 0.00 0.00 36.38 31.87 2kcq s VAL 78 CO 0.10 -1.01 0.90 1.33 0.00 0.00 0.00 175.10 176.43 2kcq n VAL 79 N 6.92 0.00 -3.78 2.92 0.24 -0.14 -4.98 118.33 119.50 2kcq n VAL 79 Ca 0.13 -0.22 0.02 0.00 -2.04 0.00 0.00 64.34 62.23 2kcq n VAL 79 Cb 0.49 1.15 0.00 0.00 -1.47 0.00 0.00 33.84 34.01 2kcq n VAL 79 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 2kcq s GLY 80 N -2.35 -0.28 0.15 7.63 0.00 -1.16 -3.57 107.32 107.74 2kcq s GLY 80 Ca 0.13 0.40 0.10 0.00 0.00 0.00 0.00 44.72 45.36 2kcq s GLY 80 CO 0.57 2.64 -0.24 0.14 0.00 0.00 0.00 173.10 176.21 2kcq s VAL 81 N -2.20 2.15 -0.02 1.40 1.01 0.62 -0.79 120.40 122.57 2kcq s VAL 81 Ca 0.21 -1.84 0.01 0.00 0.00 0.00 0.00 61.98 60.37 2kcq s VAL 81 Cb 0.03 -1.95 0.01 0.00 0.00 0.00 0.00 36.38 34.46 2kcq s VAL 81 CO -0.03 -0.05 -0.04 -0.47 0.00 0.00 0.00 175.10 174.51 2kcq s TYR 82 N -1.40 0.55 -0.01 5.22 5.04 -1.08 -1.55 117.35 124.12 2kcq s TYR 82 Ca 0.15 -0.11 -0.16 0.00 -2.44 0.00 0.00 57.07 54.51 2kcq s TYR 82 Cb -0.09 -0.45 0.03 0.00 0.35 0.00 0.00 41.96 41.80 2kcq s TYR 82 CO 0.07 -0.09 0.34 -3.38 -1.34 0.00 0.00 175.55 171.15 2kcq s HIS 83 N 0.40 -0.21 -0.02 4.97 -3.43 -0.72 -3.46 115.29 112.82 2kcq s HIS 83 Ca -0.05 0.30 -0.01 0.00 -0.80 0.00 0.00 55.06 54.50 2kcq s HIS 83 Cb -0.08 0.12 -0.04 0.00 -1.43 0.00 0.00 32.58 31.15 2kcq s HIS 83 CO -0.00 -0.42 0.09 -1.54 -2.00 0.00 0.00 174.74 170.86 2kcq s SER 84 N -1.40 5.74 -0.02 7.38 1.04 -1.26 -2.63 113.70 122.56 2kcq s SER 84 Ca -0.13 0.18 0.04 0.00 0.48 0.00 0.00 55.95 56.52 2kcq s SER 84 Cb -0.04 -1.67 -0.01 0.00 0.10 0.00 0.00 66.02 64.40 2kcq s SER 84 CO 0.04 0.29 -0.12 -2.28 0.98 0.00 0.00 173.24 172.15 2kcq s HIS 85 N -1.17 1.14 0.08 5.02 2.46 -0.59 -4.93 115.29 117.31 2kcq s HIS 85 Ca 0.22 -0.25 0.01 0.00 0.47 0.00 0.00 55.06 55.51 2kcq s HIS 85 Cb -0.12 -0.76 0.01 0.00 -0.13 0.00 0.00 32.58 31.58 2kcq s HIS 85 CO 0.13 -0.06 0.09 -0.35 -2.47 0.00 0.00 174.74 172.08 2kcq n PRO 86 N 2.95 1.15 0.00 2.88 -0.04 -1.26 -3.07 135.00 137.61 2kcq n PRO 86 Ca -0.15 -0.49 0.00 0.00 -0.04 0.00 0.00 63.50 62.81 2kcq n PRO 86 Cb 0.55 0.01 0.00 0.00 -0.04 0.00 0.00 33.50 34.02 2kcq n PRO 86 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 2kcq n ASP 87 N -2.46 0.00 -4.68 3.54 2.03 -1.26 -4.61 116.55 109.11 2kcq n ASP 87 Ca 0.01 0.00 -0.35 0.00 0.52 0.00 0.00 54.79 54.97 2kcq n ASP 87 Cb 0.09 0.00 -0.10 0.00 -0.72 0.00 0.00 41.12 40.40 2kcq n ASP 87 CO 0.00 0.00 0.00 -1.00 -1.92 0.00 0.00 177.20 174.28 2kcq s HIS 88 N 0.00 3.14 -0.12 -0.67 3.76 -1.26 -5.07 115.29 115.06 2kcq s HIS 88 Ca 0.00 0.18 -0.06 0.00 -0.15 0.00 0.00 55.06 55.02 2kcq s HIS 88 Cb 0.00 -1.78 -0.04 0.00 1.11 0.00 0.00 32.58 31.88 2kcq s HIS 88 CO 0.00 0.46 -0.01 -1.00 -0.85 0.00 0.00 174.74 173.34 2kcq h PRO 89 N 5.12 0.00 -0.83 8.40 0.13 -1.84 -3.42 132.00 139.56 2kcq h PRO 89 Ca -0.51 0.00 -0.44 0.00 -0.87 0.00 0.00 66.00 64.19 2kcq h PRO 89 Cb 1.19 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 31.90 2kcq h PRO 89 CO 0.54 0.11 -0.95 0.00 -0.23 0.00 0.00 178.00 177.47 2kcq n ALA 90 N -3.14 4.06 -3.53 -0.56 0.00 -1.26 -3.40 120.51 112.68 2kcq n ALA 90 Ca -0.05 -3.48 -0.09 0.00 0.00 0.00 0.00 53.44 49.83 2kcq n ALA 90 Cb 0.17 -0.62 -0.02 0.00 0.00 0.00 0.00 19.45 18.98 2kcq n ALA 90 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 177.50 176.52 2kcq s ARG 91 N -3.58 1.03 0.63 0.00 1.70 -1.26 -4.93 118.95 112.55 2kcq s ARG 91 Ca 0.40 -0.42 -0.11 0.00 -0.47 0.00 0.00 55.73 55.13 2kcq s ARG 91 Cb 0.39 0.45 0.16 0.00 -0.57 0.00 0.00 34.95 35.38 2kcq s ARG 91 CO -0.03 -0.46 0.49 -0.35 -1.08 0.00 0.00 175.30 173.88 2kcq n PRO 92 N -0.32 -2.48 -1.43 3.89 -0.04 -1.26 -4.83 135.00 128.53 2kcq n PRO 92 Ca -0.10 -0.80 0.00 0.00 -0.04 0.00 0.00 63.50 62.55 2kcq n PRO 92 Cb 0.62 -0.83 0.00 0.00 -0.04 0.00 0.00 33.50 33.25 2kcq n PRO 92 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 2kcq n SER 93 N -4.06 0.00 -0.00 3.54 7.64 -1.26 -4.96 113.62 114.53 2kcq n SER 93 Ca 0.07 -0.99 -0.12 0.00 1.01 0.00 0.00 58.87 58.84 2kcq n SER 93 Cb 0.29 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.42 2kcq n SER 93 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kcq h ALA 94 N 1.55 0.07 0.11 -0.43 0.00 -1.99 0.19 119.26 118.77 2kcq h ALA 94 Ca 0.00 -0.10 -0.27 0.00 0.00 0.00 0.00 54.91 54.55 2kcq h ALA 94 Cb 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.77 2kcq h ALA 94 CO 0.00 -0.33 -1.20 1.15 0.00 0.00 0.00 179.25 178.87 2kcq h THR 95 N -0.08 1.50 -0.97 0.00 2.02 -1.98 -2.08 112.91 111.32 2kcq h THR 95 Ca 0.02 -3.00 0.03 0.00 0.77 0.00 0.00 66.41 64.23 2kcq h THR 95 Cb 0.18 2.88 -0.06 0.00 -1.74 0.00 0.00 68.15 69.41 2kcq h THR 95 CO -0.00 0.88 0.64 -0.78 0.37 0.00 0.00 175.52 176.62 2kcq h ASP 96 N 0.09 1.06 -0.20 4.18 3.58 -1.94 -1.47 116.42 121.72 2kcq h ASP 96 Ca -0.12 -0.01 -0.07 0.00 0.42 0.00 0.00 57.03 57.24 2kcq h ASP 96 Cb 1.92 -0.25 -0.00 0.00 1.72 0.00 0.00 39.33 42.71 2kcq h ASP 96 CO 0.20 0.73 -0.16 0.25 -2.88 0.00 0.00 179.24 177.39 2kcq h LEU 97 N 1.24 0.48 -0.93 2.28 7.12 -0.93 -3.15 115.31 121.42 2kcq h LEU 97 Ca 0.38 -0.45 -0.03 0.00 0.13 0.00 0.00 57.88 57.91 2kcq h LEU 97 Cb -0.01 -0.13 -0.04 0.00 -0.53 0.00 0.00 40.66 39.94 2kcq h LEU 97 CO -0.11 0.83 0.41 -0.33 -0.13 0.00 0.00 178.44 179.10 2kcq h GLU 98 N 0.13 1.17 0.00 1.25 5.08 -0.74 -2.37 114.58 119.10 2kcq h GLU 98 Ca 0.04 -0.16 0.00 0.00 -1.00 0.00 0.00 59.36 58.24 2kcq h GLU 98 Cb 0.68 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.71 2kcq h GLU 98 CO 0.04 0.89 0.00 0.93 -1.00 0.00 0.00 179.01 179.87 2kcq h GLU 99 N 1.16 0.00 -3.56 2.33 4.39 -1.38 -3.36 114.58 114.17 2kcq h GLU 99 Ca 0.28 0.00 -0.72 0.00 0.34 0.00 0.00 59.36 59.27 2kcq h GLU 99 Cb 0.10 0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 28.68 2kcq h GLU 99 CO -0.04 0.00 2.94 0.00 -1.16 0.00 0.00 179.01 180.75 2kcq n ALA 100 N -1.94 6.01 -0.01 3.43 0.00 -0.89 -4.62 120.51 122.49 2kcq n ALA 100 Ca 0.05 -3.94 0.09 0.00 0.00 0.00 0.00 53.44 49.64 2kcq n ALA 100 Cb 0.48 -3.30 0.27 0.00 0.00 0.00 0.00 19.45 16.90 2kcq n ALA 100 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 2kcq n THR 101 N 4.06 1.07 -3.93 0.00 -1.04 -1.26 -4.68 114.28 108.51 2kcq n THR 101 Ca 0.55 -0.86 -0.29 0.00 -2.04 0.00 0.00 64.05 61.41 2kcq n THR 101 Cb 0.34 0.26 -0.13 0.00 -1.82 0.00 0.00 70.33 68.97 2kcq n THR 101 CO 0.00 0.00 0.00 0.72 -0.64 0.00 0.00 175.07 175.15 2kcq s PHE 102 N -1.44 3.26 -1.01 -1.42 -0.71 -1.26 -5.04 117.98 110.35 2kcq s PHE 102 Ca 0.41 -3.21 -0.23 0.00 -1.04 0.00 0.00 56.93 52.86 2kcq s PHE 102 Cb 0.23 -2.75 0.01 0.00 -1.21 0.00 0.00 43.02 39.31 2kcq s PHE 102 CO 0.24 -0.68 1.65 -1.25 -1.34 0.00 0.00 175.22 173.84 2kcq s PRO 103 N -0.64 3.24 0.00 1.99 0.04 -1.26 -4.21 135.00 134.16 2kcq s PRO 103 Ca 0.20 -0.92 0.00 0.00 0.04 0.00 0.00 61.00 60.31 2kcq s PRO 103 Cb -0.19 -5.27 0.00 0.00 0.04 0.00 0.00 34.50 29.08 2kcq s PRO 103 CO -0.05 -2.67 0.24 0.41 0.04 0.00 0.00 177.00 174.97 2kcq n GLY 104 N 6.72 0.30 3.16 0.56 0.00 -1.26 -4.97 105.19 109.70 2kcq n GLY 104 Ca 0.37 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.30 2kcq n GLY 104 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2kcq s PHE 105 N 0.00 0.67 -0.01 1.61 0.08 -1.26 -4.94 117.98 114.13 2kcq s PHE 105 Ca 0.00 -1.09 -0.16 0.00 0.12 0.00 0.00 56.93 55.81 2kcq s PHE 105 Cb 0.00 -0.37 -0.06 0.00 -0.57 0.00 0.00 43.02 42.02 2kcq s PHE 105 CO 0.00 -0.51 0.43 0.99 -0.10 0.00 0.00 175.22 176.03 2kcq s THR 106 N -3.99 5.02 -0.28 0.64 2.01 -1.23 -4.40 115.64 113.41 2kcq s THR 106 Ca 0.18 0.89 -0.04 0.00 0.31 0.00 0.00 61.69 63.02 2kcq s THR 106 Cb 0.07 -3.74 0.02 0.00 0.01 0.00 0.00 72.50 68.85 2kcq s THR 106 CO -0.02 0.54 0.02 -0.31 -0.69 0.00 0.00 174.62 174.16 2kcq s TYR 107 N -0.82 3.13 -0.32 4.92 1.51 -0.36 -0.28 117.35 125.13 2kcq s TYR 107 Ca 0.24 -1.28 -0.14 0.00 -1.01 0.00 0.00 57.07 54.88 2kcq s TYR 107 Cb -0.17 -2.17 -0.02 0.00 -0.11 0.00 0.00 41.96 39.49 2kcq s TYR 107 CO 0.13 -0.66 0.31 0.08 -1.11 0.00 0.00 175.55 174.30 2kcq s VAL 108 N 1.41 5.22 -0.24 0.71 1.01 -0.60 0.04 120.40 127.95 2kcq s VAL 108 Ca 0.01 0.06 -0.04 0.00 0.00 0.00 0.00 61.98 62.01 2kcq s VAL 108 Cb -0.17 -3.74 0.00 0.00 0.00 0.00 0.00 36.38 32.47 2kcq s VAL 108 CO -0.00 0.01 -0.02 -0.63 0.00 0.00 0.00 175.10 174.45 2kcq s ILE 109 N 1.92 3.41 -0.10 2.22 1.01 0.27 -1.75 121.20 128.17 2kcq s ILE 109 Ca 0.10 -0.64 -0.01 0.00 0.00 0.00 0.00 60.65 60.10 2kcq s ILE 109 Cb -0.17 -2.63 -0.03 0.00 0.01 0.00 0.00 42.46 39.64 2kcq s ILE 109 CO 0.11 0.30 -0.05 0.54 0.00 0.00 0.00 174.94 175.84 2kcq s VAL 110 N 1.45 3.84 -0.55 2.92 0.11 -1.08 -0.99 120.40 126.11 2kcq s VAL 110 Ca 0.04 -0.41 -0.28 0.00 -2.93 0.00 0.00 61.98 58.40 2kcq s VAL 110 Cb -0.15 -2.61 0.03 0.00 -1.53 0.00 0.00 36.38 32.12 2kcq s VAL 110 CO -0.02 0.57 1.13 -0.55 -3.33 0.00 0.00 175.10 172.90 2kcq s SER 111 N -0.46 6.48 -0.22 3.54 0.15 0.16 -1.54 113.70 121.80 2kcq s SER 111 Ca 0.07 0.13 0.01 0.00 0.70 0.00 0.00 55.95 56.86 2kcq s SER 111 Cb -0.12 -2.53 0.03 0.00 -1.71 0.00 0.00 66.02 61.69 2kcq s SER 111 CO 0.02 -1.37 -0.13 -0.69 1.20 0.00 0.00 173.24 172.27 2kcq s VAL 112 N 4.63 2.35 -0.49 4.45 1.01 -1.17 -0.14 120.40 131.04 2kcq s VAL 112 Ca 0.42 -1.16 -0.03 0.00 0.00 0.00 0.00 61.98 61.20 2kcq s VAL 112 Cb -0.08 -2.17 0.10 0.00 0.00 0.00 0.00 36.38 34.23 2kcq s VAL 112 CO 0.26 0.27 2.65 0.54 0.00 0.00 0.00 175.10 178.82 2kcq n ARG 113 N 4.58 2.40 -2.62 2.72 1.74 0.17 -4.35 116.66 121.31 2kcq n ARG 113 Ca -0.18 -2.43 -0.04 0.00 -0.77 0.00 0.00 57.85 54.43 2kcq n ARG 113 Cb 0.47 -2.13 0.01 0.00 -1.02 0.00 0.00 32.46 29.78 2kcq n ARG 113 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64 2kcq n ASP 114 N 0.68 -7.19 0.00 0.55 2.03 -1.26 -3.95 116.55 107.41 2kcq n ASP 114 Ca 0.49 0.79 0.00 0.00 0.52 0.00 0.00 54.79 56.59 2kcq n ASP 114 Cb 0.52 -4.79 0.00 0.00 -0.72 0.00 0.00 41.12 36.13 2kcq n ASP 114 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kcq n GLY 115 N 0.06 1.33 3.06 0.27 0.00 -1.26 -4.99 105.19 103.66 2kcq n GLY 115 Ca 0.06 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.76 2kcq n GLY 115 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kcq s ALA 116 N -3.60 2.42 -0.25 4.61 0.00 -1.25 -4.45 121.76 119.24 2kcq s ALA 116 Ca 0.00 -1.57 -0.29 0.00 0.00 0.00 0.00 51.96 50.09 2kcq s ALA 116 Cb 0.00 -1.47 0.00 0.00 0.00 0.00 0.00 23.12 21.66 2kcq s ALA 116 CO 0.00 -0.99 1.16 -2.14 0.00 0.00 0.00 175.76 173.79 2kcq s PRO 117 N 1.19 4.14 -0.02 0.00 0.02 -1.26 0.45 135.00 139.52 2kcq s PRO 117 Ca -0.05 1.36 -0.02 0.00 0.02 0.00 0.00 61.00 62.31 2kcq s PRO 117 Cb -0.18 -3.75 -0.01 0.00 0.02 0.00 0.00 34.50 30.59 2kcq s PRO 117 CO -0.07 -0.81 -0.03 -1.91 -0.33 0.00 0.00 177.00 173.84 2kcq n GLU 118 N 6.73 0.05 -3.92 5.54 2.13 0.80 -4.98 120.64 127.00 2kcq n GLU 118 Ca 0.13 0.02 -0.09 0.00 0.66 0.00 0.00 57.16 57.88 2kcq n GLU 118 Cb 0.46 -0.59 -0.09 0.00 0.27 0.00 0.00 31.44 31.49 2kcq n GLU 118 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 2kcq s ALA 119 N -2.99 -0.11 -0.11 4.31 0.00 -1.23 -4.98 121.76 116.65 2kcq s ALA 119 Ca -0.03 -0.52 0.03 0.00 0.00 0.00 0.00 51.96 51.45 2kcq s ALA 119 Cb 0.00 0.26 0.00 0.00 0.00 0.00 0.00 23.12 23.38 2kcq s ALA 119 CO 0.04 -0.33 -0.22 -1.17 0.00 0.00 0.00 175.76 174.09 2kcq s LEU 120 N -2.13 2.18 0.00 0.00 0.20 -1.26 0.36 118.68 118.04 2kcq s LEU 120 Ca -0.05 -0.54 0.03 0.00 0.69 0.00 0.00 54.13 54.27 2kcq s LEU 120 Cb -0.01 -1.45 -0.01 0.00 -0.43 0.00 0.00 46.19 44.29 2kcq s LEU 120 CO -0.05 0.14 -0.11 0.42 -0.29 0.00 0.00 176.35 176.46 2kcq s THR 121 N 0.47 0.87 -0.11 3.68 -4.23 -0.16 -5.00 115.64 111.16 2kcq s THR 121 Ca -0.15 -0.56 0.00 0.00 -1.18 0.00 0.00 61.69 59.81 2kcq s THR 121 Cb -0.17 -0.74 -0.02 0.00 1.34 0.00 0.00 72.50 72.90 2kcq s THR 121 CO 0.06 0.18 -0.11 0.00 -0.54 0.00 0.00 174.62 174.20 2kcq s ALA 122 N -0.38 2.72 0.08 3.99 0.00 -1.26 -0.57 121.76 126.34 2kcq s ALA 122 Ca 0.03 -0.90 0.06 0.00 0.00 0.00 0.00 51.96 51.15 2kcq s ALA 122 Cb -0.05 -1.20 -0.03 0.00 0.00 0.00 0.00 23.12 21.84 2kcq s ALA 122 CO -0.00 0.36 -0.16 -1.58 0.00 0.00 0.00 175.76 174.37 2kcq s TRP 123 N -0.04 1.41 -0.14 0.00 0.52 0.11 -2.67 118.94 118.13 2kcq s TRP 123 Ca -0.02 -0.44 -0.02 0.00 0.02 0.00 0.00 56.10 55.64 2kcq s TRP 123 Cb -0.14 -0.79 -0.02 0.00 -1.15 0.00 0.00 33.47 31.37 2kcq s TRP 123 CO 0.04 0.11 -0.07 0.00 0.02 0.00 0.00 176.95 177.04 2kcq s ALA 124 N -1.22 2.88 0.21 0.98 0.00 0.10 -1.23 121.76 123.48 2kcq s ALA 124 Ca 0.01 -0.85 -0.29 0.00 0.00 0.00 0.00 51.96 50.84 2kcq s ALA 124 Cb -0.10 -1.41 -0.09 0.00 0.00 0.00 0.00 23.12 21.52 2kcq s ALA 124 CO 0.03 0.27 0.90 -1.17 0.00 0.00 0.00 175.76 175.78 2kcq s LEU 125 N 0.23 4.62 0.44 0.00 2.96 -1.26 -0.29 118.68 125.39 2kcq s LEU 125 Ca -0.05 1.86 -0.25 0.00 -0.22 0.00 0.00 54.13 55.47 2kcq s LEU 125 Cb -0.14 -3.52 -0.08 0.00 0.50 0.00 0.00 46.19 42.94 2kcq s LEU 125 CO 0.04 0.16 1.40 0.00 -1.32 0.00 0.00 176.35 176.63 2kcq s ALA 126 N -1.09 3.25 0.65 5.97 0.00 -0.10 -4.88 121.76 125.55 2kcq s ALA 126 Ca 0.40 1.42 0.40 0.00 0.00 0.00 0.00 51.96 54.18 2kcq s ALA 126 Cb -0.25 -3.57 2.21 0.00 0.00 0.00 0.00 23.12 21.51 2kcq s ALA 126 CO 0.30 -1.12 2.30 -1.35 0.00 0.00 0.00 175.76 175.89 2kcq h PRO 127 N 2.39 0.00 -0.26 0.00 0.11 -1.93 0.70 132.00 133.02 2kcq h PRO 127 Ca -0.51 0.00 -0.10 0.00 0.11 0.00 0.00 66.00 65.50 2kcq h PRO 127 Cb 1.26 0.00 -0.06 0.00 0.11 0.00 0.00 31.00 32.31 2kcq h PRO 127 CO 0.61 0.00 -0.09 -3.47 -0.21 0.00 0.00 178.00 174.85 2kcq n ASP 128 N -3.25 2.75 -3.19 -2.05 2.03 -1.26 -4.91 116.55 106.67 2kcq n ASP 128 Ca -0.03 -3.52 -0.19 0.00 0.52 0.00 0.00 54.79 51.57 2kcq n ASP 128 Cb 0.12 -0.58 -0.01 0.00 -0.72 0.00 0.00 41.12 39.92 2kcq n ASP 128 CO 0.00 0.00 0.00 -2.11 -1.92 0.00 0.00 177.20 173.17 2kcq n ARG 129 N -1.00 -2.74 -0.13 -0.67 1.85 0.24 -4.83 116.66 109.38 2kcq n ARG 129 Ca 0.27 0.33 -0.13 0.00 -1.00 0.00 0.00 57.85 57.32 2kcq n ARG 129 Cb 0.93 -4.95 -0.01 0.00 -1.05 0.00 0.00 32.46 27.37 2kcq n ARG 129 CO 0.00 0.00 0.00 0.77 -0.01 0.00 0.00 177.63 178.39 2kcq h SER 130 N -0.58 1.01 -0.97 2.89 0.02 -1.93 -3.48 113.55 110.52 2kcq h SER 130 Ca -0.33 -0.44 0.18 0.00 -0.84 0.00 0.00 61.79 60.35 2kcq h SER 130 Cb 1.22 -0.28 -0.03 0.00 0.14 0.00 0.00 62.40 63.45 2kcq h SER 130 CO 0.43 1.25 0.44 -1.84 -1.14 0.00 0.00 176.83 175.97 2kcq n GLU 131 N -4.07 0.03 -4.20 3.45 0.28 -1.26 -5.03 120.64 109.84 2kcq n GLU 131 Ca -0.02 -0.28 -0.33 0.00 -0.16 0.00 0.00 57.16 56.38 2kcq n GLU 131 Cb 0.52 0.50 -0.08 0.00 1.43 0.00 0.00 31.44 33.82 2kcq n GLU 131 CO 0.00 0.00 0.00 -0.06 -0.16 0.00 0.00 177.13 176.91 2kcq s PHE 132 N -2.25 3.19 0.06 -1.84 0.40 -1.26 -0.93 117.98 115.35 2kcq s PHE 132 Ca 0.14 0.16 0.08 0.00 -0.60 0.00 0.00 56.93 56.71 2kcq s PHE 132 Cb -0.00 -1.72 -0.03 0.00 0.51 0.00 0.00 43.02 41.78 2kcq s PHE 132 CO -0.01 0.51 -0.21 -1.01 0.70 0.00 0.00 175.22 175.20 2kcq s HIS 133 N -1.11 1.84 0.12 0.36 3.76 0.61 -4.95 115.29 115.91 2kcq s HIS 133 Ca 0.20 -0.39 -0.30 0.00 -0.15 0.00 0.00 55.06 54.43 2kcq s HIS 133 Cb -0.12 -1.07 -0.06 0.00 1.11 0.00 0.00 32.58 32.44 2kcq s HIS 133 CO 0.11 0.13 0.99 0.50 -0.85 0.00 0.00 174.74 175.61 2kcq s ARG 134 N -1.37 4.68 0.18 1.40 6.06 -1.26 0.00 118.95 128.64 2kcq s ARG 134 Ca 0.07 1.50 0.04 0.00 -2.50 0.00 0.00 55.73 54.84 2kcq s ARG 134 Cb -0.09 -3.36 -0.05 0.00 0.06 0.00 0.00 34.95 31.51 2kcq s ARG 134 CO 0.02 0.19 -0.06 -2.00 -2.50 0.00 0.00 175.30 170.95 2kcq s GLU 135 N -0.06 1.16 -0.04 5.12 2.56 -1.09 -4.86 118.70 121.50 2kcq s GLU 135 Ca 0.47 -1.53 -0.03 0.00 0.00 0.00 0.00 54.97 53.88 2kcq s GLU 135 Cb -0.24 -0.61 -0.04 0.00 2.00 0.00 0.00 34.13 35.23 2kcq s GLU 135 CO 0.31 0.01 0.13 0.34 -0.56 0.00 0.00 175.26 175.48 2kcq s ASP 136 N -3.22 6.07 -0.15 -1.70 2.15 -1.26 -4.61 116.67 113.95 2kcq s ASP 136 Ca 0.21 0.29 -0.13 0.00 0.43 0.00 0.00 52.55 53.36 2kcq s ASP 136 Cb 0.04 -1.86 -0.05 0.00 -0.30 0.00 0.00 42.92 40.75 2kcq s ASP 136 CO 0.04 0.31 0.27 -0.63 -0.17 0.00 0.00 175.17 174.99 2kcq s ILE 137 N -1.19 5.31 0.10 4.11 1.01 -1.26 -4.75 121.20 124.52 2kcq s ILE 137 Ca 0.22 0.51 0.05 0.00 0.00 0.00 0.00 60.65 61.43 2kcq s ILE 137 Cb -0.12 -3.60 -0.04 0.00 0.01 0.00 0.00 42.46 38.71 2kcq s ILE 137 CO 0.13 0.43 -0.02 0.68 0.00 0.00 0.00 174.94 176.16 2kcq s VAL 138 N 0.17 3.89 -0.02 2.92 -7.23 -0.95 -5.07 120.40 114.12 2kcq s VAL 138 Ca 0.16 -1.05 -0.14 0.00 -1.81 0.00 0.00 61.98 59.14 2kcq s VAL 138 Cb -0.13 -2.85 -0.05 0.00 0.56 0.00 0.00 36.38 33.90 2kcq s VAL 138 CO 0.04 0.11 0.38 -0.60 -0.31 0.00 0.00 175.10 174.72 2kcq s ARG 139 N -2.31 3.88 -0.08 4.82 3.52 -1.26 -2.88 118.95 124.64 2kcq s ARG 139 Ca 0.25 0.35 -0.16 0.00 -0.13 0.00 0.00 55.73 56.04 2kcq s ARG 139 Cb -0.12 -3.23 -0.07 0.00 -1.56 0.00 0.00 34.95 29.98 2kcq s ARG 139 CO 0.17 0.68 0.47 -2.30 -0.81 0.00 0.00 175.30 173.52 2kcq n PRO 140 N 1.91 0.00 -3.82 5.12 -0.02 -1.26 -4.87 135.00 132.05 2kcq n PRO 140 Ca -0.14 0.00 -0.36 0.00 -2.02 0.00 0.00 63.50 60.97 2kcq n PRO 140 Cb 0.53 -0.54 -0.13 0.00 -0.02 0.00 0.00 33.50 33.33 2kcq n PRO 140 CO 0.00 0.00 0.00 0.16 1.98 0.00 0.00 175.50 177.64 2kcq s ASP 141 N 0.48 5.05 -0.12 2.55 1.47 -1.26 -4.97 116.67 119.88 2kcq s ASP 141 Ca 0.35 -1.09 0.05 0.00 1.18 0.00 0.00 52.55 53.05 2kcq s ASP 141 Cb -0.50 -1.80 0.34 0.00 -0.34 0.00 0.00 42.92 40.63 2kcq s ASP 141 CO 0.25 -0.26 1.09 -0.81 0.68 0.00 0.00 175.17 176.11 2kcq n PRO 142 N 4.75 2.51 -0.40 2.11 -0.04 -1.26 -3.43 135.00 139.23 2kcq n PRO 142 Ca -0.13 -1.34 0.00 0.00 -0.04 0.00 0.00 63.50 61.98 2kcq n PRO 142 Cb 0.45 -1.78 0.00 0.00 -0.04 0.00 0.00 33.50 32.13 2kcq n PRO 142 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 2kcq n GLU 143 N 0.20 0.00 -2.47 0.54 1.02 -1.26 -5.08 120.64 113.59 2kcq n GLU 143 Ca 0.14 -0.79 -0.43 0.00 -0.02 0.00 0.00 57.16 56.06 2kcq n GLU 143 Cb 0.71 -0.44 -0.02 0.00 -0.02 0.00 0.00 31.44 31.67 2kcq n GLU 143 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2kcq s ALA 144 N 0.00 3.66 0.03 0.62 0.00 -1.22 -5.00 121.76 119.85 2kcq s ALA 144 Ca 0.00 0.41 -0.30 0.00 0.00 0.00 0.00 51.96 52.07 2kcq s ALA 144 Cb 0.00 -3.60 -0.05 0.00 0.00 0.00 0.00 23.12 19.47 2kcq s ALA 144 CO 0.00 -1.14 1.16 -2.14 0.00 0.00 0.00 175.76 173.64 2kcq s PRO 145 N 3.40 4.44 0.18 0.00 0.02 -1.26 -4.79 135.00 136.99 2kcq s PRO 145 Ca 0.53 1.69 -0.14 0.00 0.02 0.00 0.00 61.00 63.10 2kcq s PRO 145 Cb -0.20 -3.40 -0.07 0.00 0.02 0.00 0.00 34.50 30.85 2kcq s PRO 145 CO 0.13 -0.24 0.57 -0.48 -0.33 0.00 0.00 177.00 176.65 2kcq s LEU 146 N 1.20 4.29 0.14 -5.54 2.34 -1.26 -4.44 118.68 115.42 2kcq s LEU 146 Ca 0.57 1.08 -0.28 0.00 0.06 0.00 0.00 54.13 55.56 2kcq s LEU 146 Cb -0.27 -3.42 -0.07 0.00 -0.56 0.00 0.00 46.19 41.87 2kcq s LEU 146 CO 0.28 0.05 0.90 -1.61 -1.06 0.00 0.00 176.35 174.90 2kcq s GLU 147 N -2.18 4.69 -0.16 1.48 0.41 -0.86 -4.90 118.70 117.17 2kcq s GLU 147 Ca 0.41 1.35 0.16 0.00 -0.41 0.00 0.00 54.97 56.48 2kcq s GLU 147 Cb -0.14 -3.33 0.35 0.00 -1.78 0.00 0.00 34.13 29.23 2kcq s GLU 147 CO 0.20 0.36 1.22 -2.39 -0.49 0.00 0.00 175.26 174.15 2kcq n HIS 148 N 2.28 -0.19 -2.92 1.61 1.44 -1.26 -4.70 115.22 111.48 2kcq n HIS 148 Ca -0.01 -1.28 -0.40 0.00 -2.01 0.00 0.00 57.72 54.02 2kcq n HIS 148 Cb 0.49 0.42 -0.05 0.00 0.12 0.00 0.00 29.99 30.97 2kcq n HIS 148 CO 0.00 0.00 0.00 -1.01 -2.81 0.00 0.00 176.34 172.52 2kcq s HIS 149 N -1.03 3.82 -0.79 -1.40 3.76 -1.26 -4.97 115.29 113.41 2kcq s HIS 149 Ca 0.18 1.61 -0.25 0.00 -0.15 0.00 0.00 55.06 56.44 2kcq s HIS 149 Cb 0.30 -2.86 -0.02 0.00 1.11 0.00 0.00 32.58 31.12 2kcq s HIS 149 CO -0.09 0.34 1.77 -1.01 -0.85 0.00 0.00 174.74 174.91 2kcq s HIS 150 N -0.43 1.90 0.63 1.40 3.76 -1.26 -4.97 115.29 116.32 2kcq s HIS 150 Ca 0.39 0.42 -0.10 0.00 -0.15 0.00 0.00 55.06 55.62 2kcq s HIS 150 Cb -0.22 -4.21 -0.02 0.00 1.11 0.00 0.00 32.58 29.24 2kcq s HIS 150 CO 0.26 -2.02 1.01 -1.01 -0.85 0.00 0.00 174.74 172.13 2kcq s HIS 151 N 8.54 3.50 0.29 1.40 3.76 -1.26 -5.08 115.29 126.44 2kcq s HIS 151 Ca 0.62 1.11 -0.01 0.00 -0.15 0.00 0.00 55.06 56.63 2kcq s HIS 151 Cb -0.08 -2.79 -0.04 0.00 1.11 0.00 0.00 32.58 30.78 2kcq s HIS 151 CO 0.08 -0.81 0.49 -1.01 -0.85 0.00 0.00 174.74 172.64 2kcq s HIS 152 N -3.18 3.49 0.00 1.40 3.76 -1.26 -5.28 115.29 114.22 2kcq s HIS 152 Ca 0.55 0.39 0.00 0.00 -0.15 0.00 0.00 55.06 55.85 2kcq s HIS 152 Cb -0.11 -1.91 0.00 0.00 1.11 0.00 0.00 32.58 31.67 2kcq s HIS 152 CO 0.52 0.23 0.02 1.58 -0.85 0.00 0.00 174.74 176.23