#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpq s GLU 2 N 0.00 1.15 0.42 3.17 2.02 -1.26 -4.88 118.70 119.32 2kpq s GLU 2 Ca 0.00 1.19 0.09 0.00 0.02 0.00 0.00 54.97 56.27 2kpq s GLU 2 Cb 0.00 -1.77 0.90 0.00 0.10 0.00 0.00 34.13 33.36 2kpq s GLU 2 CO 0.00 -2.42 2.02 0.28 0.02 0.00 0.00 175.26 175.16 2kpq h VAL 3 N -1.70 1.11 0.00 2.63 2.07 -2.05 -0.65 116.25 117.66 2kpq h VAL 3 Ca -0.47 -0.36 -0.04 0.00 0.82 0.00 0.00 66.70 66.65 2kpq h VAL 3 Cb 1.27 0.82 -0.01 0.00 -1.52 0.00 0.00 31.29 31.86 2kpq h VAL 3 CO 0.48 0.13 -0.19 -0.61 0.02 0.00 0.00 177.57 177.41 2kpq h GLN 4 N 0.36 0.00 -0.64 1.57 4.15 -1.94 -2.16 115.11 116.45 2kpq h GLN 4 Ca 0.09 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.51 2kpq h GLN 4 Cb 0.10 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.79 2kpq h GLN 4 CO -0.01 0.19 0.00 -1.13 -1.93 0.00 0.00 178.83 175.95 2kpq n SER 5 N -4.14 4.11 -0.94 -0.69 3.41 -0.27 -3.87 113.62 111.24 2kpq n SER 5 Ca -0.02 -2.36 0.11 0.00 -0.26 0.00 0.00 58.87 56.34 2kpq n SER 5 Cb 0.26 -0.53 0.27 0.00 -0.26 0.00 0.00 64.21 63.95 2kpq n SER 5 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 2kpq n MET 6 N 0.98 2.22 -4.64 4.33 2.81 -0.81 -4.86 117.12 117.15 2kpq n MET 6 Ca 0.22 -1.85 -0.32 0.00 -1.81 0.00 0.00 57.70 53.94 2kpq n MET 6 Cb 0.77 -1.46 -0.06 0.00 -0.71 0.00 0.00 33.22 31.75 2kpq n MET 6 CO 0.00 0.00 0.00 -0.51 1.51 0.00 0.00 175.97 176.97 2kpq s LEU 7 N -1.46 2.31 0.01 4.03 1.43 -1.25 -5.03 118.68 118.71 2kpq s LEU 7 Ca 0.36 -1.61 0.22 0.00 -1.03 0.00 0.00 54.13 52.07 2kpq s LEU 7 Cb 0.20 -0.79 -0.02 0.00 0.03 0.00 0.00 46.19 45.62 2kpq s LEU 7 CO 0.29 -0.92 1.02 0.18 0.23 0.00 0.00 176.35 177.14 2kpq n LEU 8 N -1.36 0.77 -3.92 1.79 4.77 -1.26 -4.88 117.00 112.90 2kpq n LEU 8 Ca -0.18 -0.28 -0.16 0.00 -0.03 0.00 0.00 56.01 55.37 2kpq n LEU 8 Cb 0.67 -0.07 -0.15 0.00 -2.33 0.00 0.00 43.42 41.53 2kpq n LEU 8 CO 0.37 0.18 -0.39 0.20 -1.33 0.00 0.00 177.39 176.42 2kpq s ASN 9 N -3.23 0.53 0.21 -1.43 0.01 -1.26 -4.98 114.94 104.79 2kpq s ASN 9 Ca 0.07 -0.07 -0.09 0.00 -0.71 0.00 0.00 52.86 52.06 2kpq s ASN 9 Cb 0.16 -0.11 0.27 0.00 0.41 0.00 0.00 41.25 41.98 2kpq s ASN 9 CO 0.82 0.02 1.77 0.44 -1.51 0.00 0.00 177.10 178.65 2kpq h ASP 10 N 6.31 0.39 -3.66 -1.22 5.19 -1.90 -3.37 116.42 118.17 2kpq h ASP 10 Ca -0.30 0.06 -0.62 0.00 -0.62 0.00 0.00 57.03 55.54 2kpq h ASP 10 Cb 1.18 -0.01 -0.38 0.00 0.18 0.00 0.00 39.33 40.31 2kpq h ASP 10 CO 0.50 0.24 -0.79 -0.69 -3.12 0.00 0.00 179.24 175.37 2kpq s VAL 11 N -6.09 1.63 -0.19 -1.35 1.01 -1.26 -5.00 120.40 109.16 2kpq s VAL 11 Ca -0.13 -1.27 -0.29 0.00 0.00 0.00 0.00 61.98 60.30 2kpq s VAL 11 Cb 0.17 -1.86 -0.00 0.00 0.00 0.00 0.00 36.38 34.69 2kpq s VAL 11 CO 0.75 -0.07 1.11 -0.75 0.00 0.00 0.00 175.10 176.15 2kpq s LYS 12 N 1.35 4.27 -0.15 2.72 2.20 -1.26 -1.83 119.74 127.05 2kpq s LYS 12 Ca -0.06 1.47 -0.28 0.00 -0.36 0.00 0.00 55.97 56.75 2kpq s LYS 12 Cb -0.19 -3.66 -0.01 0.00 -1.51 0.00 0.00 37.83 32.46 2kpq s LYS 12 CO -0.06 -0.61 0.94 -0.46 -0.36 0.00 0.00 175.35 174.79 2kpq s TRP 13 N 3.12 3.45 -0.37 4.03 -0.11 -0.98 -4.91 118.94 123.18 2kpq s TRP 13 Ca 0.48 1.44 0.23 0.00 1.22 0.00 0.00 56.10 59.47 2kpq s TRP 13 Cb -0.18 -3.12 0.22 0.00 -1.50 0.00 0.00 33.47 28.89 2kpq s TRP 13 CO 0.11 -0.26 1.42 0.93 -4.62 0.00 0.00 176.95 174.53 2kpq h GLU 14 N 7.23 0.00 -4.58 5.86 5.08 -1.95 -3.42 114.58 122.80 2kpq h GLU 14 Ca -0.29 0.00 -0.70 0.00 -1.00 0.00 0.00 59.36 57.37 2kpq h GLU 14 Cb 1.13 0.00 -0.20 0.00 0.50 0.00 0.00 28.75 30.18 2kpq h GLU 14 CO 0.86 0.00 -0.45 0.15 -1.00 0.00 0.00 179.01 178.57 2kpq s LYS 15 N -3.26 3.15 0.59 2.33 1.02 -1.26 -5.07 119.74 117.24 2kpq s LYS 15 Ca 0.04 -0.89 -0.19 0.00 0.02 0.00 0.00 55.97 54.96 2kpq s LYS 15 Cb 0.07 -3.91 -0.05 0.00 -0.52 0.00 0.00 37.83 33.42 2kpq s LYS 15 CO 0.71 -0.64 0.98 -2.30 -0.92 0.00 0.00 175.35 173.19 2kpq n PRO 16 N 5.13 0.96 -3.94 -1.68 -0.02 -1.26 -4.98 135.00 129.21 2kpq n PRO 16 Ca -0.12 0.37 -0.30 0.00 -2.02 0.00 0.00 63.50 61.43 2kpq n PRO 16 Cb 0.48 -2.18 -0.14 0.00 -0.02 0.00 0.00 33.50 31.64 2kpq n PRO 16 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 2kpq s VAL 17 N -1.49 2.60 -0.88 -1.45 1.01 -1.25 -4.94 120.40 114.01 2kpq s VAL 17 Ca 0.75 -3.42 -0.25 0.00 0.00 0.00 0.00 61.98 59.06 2kpq s VAL 17 Cb -0.42 -2.80 0.03 0.00 0.00 0.00 0.00 36.38 33.19 2kpq s VAL 17 CO 0.48 -0.83 1.45 -0.89 0.00 0.00 0.00 175.10 175.32 2kpq s THR 18 N -0.42 3.77 -0.30 3.92 2.01 -1.24 -2.26 115.64 121.12 2kpq s THR 18 Ca 0.18 -0.24 -0.11 0.00 0.31 0.00 0.00 61.69 61.83 2kpq s THR 18 Cb -0.24 -4.85 -0.03 0.00 0.01 0.00 0.00 72.50 67.39 2kpq s THR 18 CO -0.02 -1.76 0.19 -0.51 -0.69 0.00 0.00 174.62 171.83 2kpq s ILE 19 N 5.94 5.10 -0.25 1.82 2.07 0.71 -4.58 121.20 132.01 2kpq s ILE 19 Ca 0.45 -0.06 -0.13 0.00 -1.41 0.00 0.00 60.65 59.51 2kpq s ILE 19 Cb -0.04 -3.51 -0.05 0.00 0.13 0.00 0.00 42.46 38.99 2kpq s ILE 19 CO 0.02 0.16 0.25 -0.94 -1.91 0.00 0.00 174.94 172.52 2kpq s SER 20 N 1.71 6.18 0.23 4.50 1.04 -1.26 -0.66 113.70 125.45 2kpq s SER 20 Ca 0.06 0.20 -0.04 0.00 0.48 0.00 0.00 55.95 56.65 2kpq s SER 20 Cb -0.16 -2.15 -0.05 0.00 0.10 0.00 0.00 66.02 63.75 2kpq s SER 20 CO 0.09 -0.04 0.47 -0.76 0.98 0.00 0.00 173.24 173.99 2kpq s LEU 21 N 1.46 4.16 0.65 2.42 1.02 -0.88 -4.70 118.68 122.80 2kpq s LEU 21 Ca 0.11 0.60 0.44 0.00 0.02 0.00 0.00 54.13 55.30 2kpq s LEU 21 Cb -0.15 -3.38 2.36 0.00 0.02 0.00 0.00 46.19 45.04 2kpq s LEU 21 CO 0.08 -0.10 2.34 -0.61 0.02 0.00 0.00 176.35 178.08 2kpq h GLN 22 N 2.03 0.00 0.00 1.70 4.15 -1.91 0.04 115.11 121.11 2kpq h GLN 22 Ca -0.47 0.00 0.00 0.00 0.77 0.00 0.00 58.65 58.95 2kpq h GLN 22 Cb 1.18 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.87 2kpq h GLN 22 CO 0.68 0.00 0.00 -0.91 -1.93 0.00 0.00 178.83 176.67 2kpq h ASN 23 N 0.00 0.00 -0.93 -0.69 2.35 -2.00 -3.47 115.58 110.84 2kpq h ASN 23 Ca 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 2kpq h ASN 23 Cb 0.02 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.39 2kpq h ASN 23 CO 0.00 0.00 0.00 0.61 -1.65 0.00 0.00 177.43 176.39 2kpq n GLY 24 N -0.00 0.67 3.15 2.83 0.00 0.00 -5.12 105.19 106.72 2kpq n GLY 24 Ca 0.01 -0.61 0.05 0.00 0.00 0.00 0.00 46.02 45.46 2kpq n GLY 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kpq s ALA 25 N -2.31 -2.83 -0.53 4.61 0.00 -1.24 -4.98 121.76 114.49 2kpq s ALA 25 Ca 0.00 1.54 -0.22 0.00 0.00 0.00 0.00 51.96 53.28 2kpq s ALA 25 Cb 0.00 -2.40 0.05 0.00 0.00 0.00 0.00 23.12 20.77 2kpq s ALA 25 CO 0.00 -1.53 0.79 -1.25 0.00 0.00 0.00 175.76 173.77 2kpq s PRO 26 N 2.89 3.24 0.38 0.00 0.05 -1.25 -2.08 135.00 138.23 2kpq s PRO 26 Ca 0.13 -0.53 -0.00 0.00 0.05 0.00 0.00 61.00 60.64 2kpq s PRO 26 Cb -0.11 -4.07 -0.03 0.00 0.05 0.00 0.00 34.50 30.34 2kpq s PRO 26 CO -0.19 -1.35 0.60 1.03 0.05 0.00 0.00 177.00 177.14 2kpq s ARG 27 N 3.33 3.45 -0.27 4.56 0.52 0.16 -4.82 118.95 125.88 2kpq s ARG 27 Ca 0.24 -0.27 0.01 0.00 -0.52 0.00 0.00 55.73 55.18 2kpq s ARG 27 Cb -0.15 -2.61 0.08 0.00 0.52 0.00 0.00 34.95 32.79 2kpq s ARG 27 CO 0.16 0.05 0.00 0.42 0.02 0.00 0.00 175.30 175.95 2kpq s ILE 28 N -2.41 1.49 0.20 1.52 1.01 -1.24 -0.21 121.20 121.55 2kpq s ILE 28 Ca 0.42 -1.44 -0.30 0.00 0.00 0.00 0.00 60.65 59.33 2kpq s ILE 28 Cb -0.10 -1.90 -0.08 0.00 0.01 0.00 0.00 42.46 40.39 2kpq s ILE 28 CO 0.38 -0.32 1.17 -0.36 0.00 0.00 0.00 174.94 175.80 2kpq s PHE 29 N 1.37 3.47 -0.54 3.97 0.08 -0.96 -4.87 117.98 120.50 2kpq s PHE 29 Ca 0.01 1.49 0.23 0.00 0.12 0.00 0.00 56.93 58.78 2kpq s PHE 29 Cb -0.18 -3.39 0.17 0.00 -0.57 0.00 0.00 43.02 39.05 2kpq s PHE 29 CO -0.11 -1.03 1.16 0.09 -0.10 0.00 0.00 175.22 175.23 2kpq n ASN 30 N 2.29 0.69 -3.65 1.36 3.02 -1.26 -3.80 115.26 113.91 2kpq n ASN 30 Ca 0.03 0.05 -0.05 0.00 -0.03 0.00 0.00 54.58 54.58 2kpq n ASN 30 Cb 0.45 0.45 -0.01 0.00 -0.61 0.00 0.00 39.78 40.06 2kpq n ASN 30 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 2kpq s GLY 31 N -3.81 -0.07 0.42 7.41 0.00 -1.26 -2.31 107.32 107.69 2kpq s GLY 31 Ca 0.04 -0.18 0.18 0.00 0.00 0.00 0.00 44.72 44.76 2kpq s GLY 31 CO 0.76 0.16 1.89 -2.08 0.00 0.00 0.00 173.10 173.84 2kpq h VAL 32 N 2.00 0.98 -0.56 1.40 2.07 -1.72 -3.04 116.25 117.38 2kpq h VAL 32 Ca -0.24 -1.06 0.01 0.00 0.82 0.00 0.00 66.70 66.23 2kpq h VAL 32 Cb 1.24 1.61 -0.03 0.00 -1.52 0.00 0.00 31.29 32.59 2kpq h VAL 32 CO 0.27 0.28 0.36 0.22 0.02 0.00 0.00 177.57 178.73 2kpq h TYR 33 N 0.00 0.69 -0.10 1.57 3.20 -1.92 -0.39 116.97 120.01 2kpq h TYR 33 Ca -0.00 0.02 0.01 0.00 3.14 0.00 0.00 58.73 61.89 2kpq h TYR 33 Cb 0.59 -0.23 -0.01 0.00 1.54 0.00 0.00 36.73 38.62 2kpq h TYR 33 CO 0.00 0.42 0.04 0.93 -1.64 0.00 0.00 178.16 177.91 2kpq h GLU 34 N 0.74 0.09 -0.31 1.82 5.08 -1.91 -2.74 114.58 117.35 2kpq h GLU 34 Ca 0.21 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.57 2kpq h GLU 34 Cb -0.06 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.16 2kpq h GLU 34 CO -0.06 0.06 0.20 0.00 -1.00 0.00 0.00 179.01 178.21 2kpq h ALA 35 N 1.05 0.39 -0.46 3.43 0.00 -1.43 0.20 119.26 122.44 2kpq h ALA 35 Ca 0.04 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 54.94 2kpq h ALA 35 Cb 0.01 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.65 2kpq h ALA 35 CO -0.03 -0.14 0.30 0.35 0.00 0.00 0.00 179.25 179.72 2kpq h PHE 36 N 0.41 0.56 -0.26 0.00 3.57 -1.06 -0.88 116.94 119.28 2kpq h PHE 36 Ca 0.11 0.01 -0.11 0.00 3.53 0.00 0.00 57.97 61.52 2kpq h PHE 36 Cb -0.05 -0.19 -0.00 0.00 2.79 0.00 0.00 35.95 38.51 2kpq h PHE 36 CO -0.05 0.34 -0.27 0.22 -2.23 0.00 0.00 178.31 176.32 2kpq h ASP 37 N 0.60 0.69 -0.74 0.41 3.58 -1.24 -3.15 116.42 116.57 2kpq h ASP 37 Ca 0.18 -0.48 0.03 0.00 0.42 0.00 0.00 57.03 57.18 2kpq h ASP 37 Cb -0.04 -0.19 -0.05 0.00 1.72 0.00 0.00 39.33 40.77 2kpq h ASP 37 CO -0.05 1.02 0.46 0.15 -2.88 0.00 0.00 179.24 177.94 2kpq h PHE 38 N 0.36 0.87 -0.43 0.28 3.57 -0.28 -1.28 116.94 120.04 2kpq h PHE 38 Ca 0.04 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.55 2kpq h PHE 38 Cb 0.83 -0.28 -0.02 0.00 2.79 0.00 0.00 35.95 39.27 2kpq h PHE 38 CO 0.07 0.49 0.22 -0.07 -2.23 0.00 0.00 178.31 176.79 2kpq h LEU 39 N 0.90 0.52 -0.35 0.59 3.38 -1.18 -1.83 115.31 117.34 2kpq h LEU 39 Ca 0.30 -0.04 -0.15 0.00 0.09 0.00 0.00 57.88 58.09 2kpq h LEU 39 Cb 0.03 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 40.63 2kpq h LEU 39 CO -0.12 0.43 -0.69 1.56 0.09 0.00 0.00 178.44 179.72 2kpq h GLN 40 N 0.59 0.00 0.00 1.13 4.20 -1.24 -3.25 115.11 116.53 2kpq h GLN 40 Ca 0.15 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.86 2kpq h GLN 40 Cb 0.04 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.82 2kpq h GLN 40 CO -0.02 0.69 0.00 0.72 -0.67 0.00 0.00 178.83 179.55 2kpq n HIS 41 N -3.46 0.00 -2.77 2.96 8.25 -0.59 -4.85 115.22 114.77 2kpq n HIS 41 Ca 0.00 0.00 -0.04 0.00 -0.26 0.00 0.00 57.72 57.42 2kpq n HIS 41 Cb 0.74 -0.49 0.01 0.00 1.12 0.00 0.00 29.99 31.37 2kpq n HIS 41 CO 0.00 0.00 0.00 -1.83 0.64 0.00 0.00 176.34 175.15 2kpq s GLU 42 N -2.08 0.95 -0.33 -0.41 -1.05 -0.97 -5.11 118.70 109.70 2kpq s GLU 42 Ca 0.00 -0.92 -0.19 0.00 -0.15 0.00 0.00 54.97 53.71 2kpq s GLU 42 Cb 0.00 -0.04 -0.01 0.00 -0.44 0.00 0.00 34.13 33.64 2kpq s GLU 42 CO 0.00 -1.18 0.56 -0.46 0.95 0.00 0.00 175.26 175.13 2kpq s TRP 43 N 0.93 3.19 0.32 4.83 -0.11 -1.23 -4.93 118.94 121.94 2kpq s TRP 43 Ca 0.29 0.37 0.04 0.00 1.22 0.00 0.00 56.10 58.01 2kpq s TRP 43 Cb 0.02 -2.95 0.83 0.00 -1.50 0.00 0.00 33.47 29.87 2kpq s TRP 43 CO -0.06 -0.50 1.56 -2.30 -4.62 0.00 0.00 176.95 171.03 2kpq n PRO 44 N 5.80 -0.08 -2.57 5.86 -0.02 -1.26 -3.90 135.00 138.84 2kpq n PRO 44 Ca -0.03 1.48 -0.42 0.00 -2.02 0.00 0.00 63.50 62.51 2kpq n PRO 44 Cb 0.49 -2.38 -0.03 0.00 -0.02 0.00 0.00 33.50 31.56 2kpq n PRO 44 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2kpq s ALA 45 N -5.94 2.88 0.17 3.55 0.00 -1.26 -4.95 121.76 116.21 2kpq s ALA 45 Ca -0.12 -1.09 0.10 0.00 0.00 0.00 0.00 51.96 50.84 2kpq s ALA 45 Cb 0.30 -4.14 -0.04 0.00 0.00 0.00 0.00 23.12 19.23 2kpq s ALA 45 CO 0.78 -2.97 -0.22 -0.98 0.00 0.00 0.00 175.76 172.37 2kpq s ARG 46 N 5.33 1.39 0.00 0.00 1.70 -1.25 -4.54 118.95 121.58 2kpq s ARG 46 Ca 0.39 -1.44 0.00 0.00 -0.47 0.00 0.00 55.73 54.21 2kpq s ARG 46 Cb -0.08 -1.63 0.00 0.00 -0.57 0.00 0.00 34.95 32.67 2kpq s ARG 46 CO 0.20 0.35 0.00 0.41 -1.08 0.00 0.00 175.30 175.18 2kpq n GLY 47 N 0.39 2.58 0.00 3.88 0.00 -1.26 -4.98 105.19 105.79 2kpq n GLY 47 Ca -0.14 -0.72 0.00 0.00 0.00 0.00 0.00 46.02 45.16 2kpq n GLY 47 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kpq n ASP 48 N 0.00 0.36 0.16 1.61 2.03 -1.26 -4.95 116.55 114.51 2kpq n ASP 48 Ca 0.00 -0.61 0.13 0.00 0.52 0.00 0.00 54.79 54.82 2kpq n ASP 48 Cb 0.00 0.00 0.55 0.00 -0.72 0.00 0.00 41.12 40.95 2kpq n ASP 48 CO 0.00 0.00 0.00 0.03 -1.92 0.00 0.00 177.20 175.31 2kpq h ARG 49 N 0.00 0.00 -0.36 -0.67 3.08 -1.98 -2.31 114.38 112.14 2kpq h ARG 49 Ca 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 59.98 60.00 2kpq h ARG 49 Cb 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.04 2kpq h ARG 49 CO 0.00 0.00 0.03 0.00 -1.07 0.00 0.00 179.97 178.93 2kpq h ALA 50 N 2.18 0.48 -0.34 0.04 0.00 -1.96 0.60 119.26 120.27 2kpq h ALA 50 Ca 0.00 -0.23 -0.15 0.00 0.00 0.00 0.00 54.91 54.53 2kpq h ALA 50 Cb 0.31 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 2kpq h ALA 50 CO 0.00 0.21 -0.39 1.25 0.00 0.00 0.00 179.25 180.32 2kpq h HIS 51 N 0.44 1.05 -0.15 0.00 -0.00 -1.66 -2.24 115.15 112.58 2kpq h HIS 51 Ca 0.11 -0.33 -0.01 0.00 -0.00 0.00 0.00 60.37 60.14 2kpq h HIS 51 Cb 0.40 -0.21 -0.01 0.00 -0.00 0.00 0.00 27.41 27.59 2kpq h HIS 51 CO 0.03 1.14 0.05 1.49 -0.00 0.00 0.00 177.93 180.64 2kpq h GLU 52 N 0.65 0.23 -0.46 5.26 4.81 -1.34 -2.27 114.58 121.47 2kpq h GLU 52 Ca 0.05 -0.05 -0.05 0.00 -0.13 0.00 0.00 59.36 59.17 2kpq h GLU 52 Cb 0.99 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 30.31 2kpq h GLU 52 CO 0.10 0.35 0.07 0.37 -0.73 0.00 0.00 179.01 179.16 2kpq h GLN 53 N 0.07 0.72 -0.71 1.92 5.75 0.19 0.87 115.11 123.91 2kpq h GLN 53 Ca 0.05 -0.15 0.02 0.00 -0.15 0.00 0.00 58.65 58.41 2kpq h GLN 53 Cb 0.21 -0.10 -0.04 0.00 1.07 0.00 0.00 27.48 28.62 2kpq h GLN 53 CO -0.00 0.69 0.46 0.00 -2.65 0.00 0.00 178.83 177.32 2kpq h ALA 54 N 1.39 0.91 -0.11 3.38 0.00 -1.23 0.20 119.26 123.80 2kpq h ALA 54 Ca 0.15 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 2kpq h ALA 54 Cb 0.33 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 2kpq h ALA 54 CO 0.01 0.27 0.02 -0.07 0.00 0.00 0.00 179.25 179.48 2kpq h LEU 55 N 0.91 0.16 -0.63 0.00 3.38 -0.73 -2.36 115.31 116.04 2kpq h LEU 55 Ca 0.27 -0.23 0.03 0.00 0.09 0.00 0.00 57.88 58.04 2kpq h LEU 55 Cb -0.05 -0.04 -0.04 0.00 0.09 0.00 0.00 40.66 40.62 2kpq h LEU 55 CO -0.08 0.35 0.39 -0.09 0.09 0.00 0.00 178.44 179.10 2kpq h ARG 56 N -0.04 0.73 0.04 1.13 2.43 -0.48 0.20 114.38 118.40 2kpq h ARG 56 Ca 0.03 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.16 2kpq h ARG 56 Cb 0.25 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 29.64 2kpq h ARG 56 CO 0.00 0.48 -0.02 -0.07 -1.51 0.00 0.00 179.97 178.85 2kpq h LEU 57 N 0.75 -0.05 -0.93 3.80 3.38 -0.57 0.91 115.31 122.61 2kpq h LEU 57 Ca 0.26 -0.02 -0.04 0.00 0.09 0.00 0.00 57.88 58.17 2kpq h LEU 57 Cb 0.04 0.01 -0.03 0.00 0.09 0.00 0.00 40.66 40.77 2kpq h LEU 57 CO -0.11 -0.01 0.30 0.00 0.09 0.00 0.00 178.44 178.71 2kpq h ARG 59 N 1.06 0.08 -0.19 0.00 2.43 -0.28 -1.36 114.38 116.12 2kpq h ARG 59 Ca 0.25 -0.01 -0.09 0.00 -0.81 0.00 0.00 59.98 59.32 2kpq h ARG 59 Cb 0.19 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.71 2kpq h ARG 59 CO -0.02 0.17 -0.26 0.00 -1.51 0.00 0.00 179.97 178.35 2kpq h ALA 60 N 0.90 1.22 -0.42 2.80 0.00 -0.58 -2.50 119.26 120.68 2kpq h ALA 60 Ca 0.02 -0.32 -0.07 0.00 0.00 0.00 0.00 54.91 54.53 2kpq h ALA 60 Cb 0.12 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 2kpq h ALA 60 CO -0.00 0.51 -0.04 0.77 0.00 0.00 0.00 179.25 180.49 2kpq h SER 61 N 0.31 0.68 0.48 0.00 0.02 -0.57 0.38 113.55 114.84 2kpq h SER 61 Ca 0.05 -0.17 0.00 0.00 -0.84 0.00 0.00 61.79 60.83 2kpq h SER 61 Cb 0.62 -0.18 0.00 0.00 0.14 0.00 0.00 62.40 62.98 2kpq h SER 61 CO 0.04 0.77 0.00 0.18 -1.14 0.00 0.00 176.83 176.69 2kpq n LEU 62 N -4.21 0.25 -0.93 5.07 4.77 -0.53 -0.80 117.00 120.60 2kpq n LEU 62 Ca 0.02 0.57 0.08 0.00 -0.03 0.00 0.00 56.01 56.65 2kpq n LEU 62 Cb 0.31 -0.55 0.21 0.00 -2.33 0.00 0.00 43.42 41.06 2kpq n LEU 62 CO 0.41 -0.43 0.68 0.23 -1.33 0.00 0.00 177.39 176.95 2kpq n MET 63 N -1.78 2.65 -1.49 3.23 2.81 -0.58 -4.85 117.12 117.11 2kpq n MET 63 Ca 0.02 -2.24 -0.11 0.00 -1.81 0.00 0.00 57.70 53.56 2kpq n MET 63 Cb 0.16 -1.40 -0.04 0.00 -0.71 0.00 0.00 33.22 31.23 2kpq n MET 63 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2kpq n GLY 64 N 1.02 0.99 0.10 3.03 0.00 0.02 -4.91 105.19 105.44 2kpq n GLY 64 Ca 0.17 -0.50 -0.20 0.00 0.00 0.00 0.00 46.02 45.49 2kpq n GLY 64 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 2kpq h ASP 65 N 0.00 0.08 -3.25 1.61 1.82 -1.15 -3.46 116.42 112.07 2kpq h ASP 65 Ca -0.24 -0.68 -0.58 0.00 -0.39 0.00 0.00 57.03 55.15 2kpq h ASP 65 Cb 0.82 -0.03 -0.06 0.00 0.68 0.00 0.00 39.33 40.74 2kpq h ASP 65 CO 0.33 1.43 -0.09 -0.69 -1.61 0.00 0.00 179.24 178.61 2kpq s VAL 66 N -2.36 5.02 0.53 2.25 1.01 -1.22 -4.95 120.40 120.68 2kpq s VAL 66 Ca -0.25 1.07 -0.21 0.00 0.00 0.00 0.00 61.98 62.59 2kpq s VAL 66 Cb 0.04 -3.85 -0.06 0.00 0.00 0.00 0.00 36.38 32.52 2kpq s VAL 66 CO 0.65 0.43 1.18 0.00 0.00 0.00 0.00 175.10 177.36 2kpq s ALA 67 N -0.15 2.75 0.19 5.51 0.00 -1.26 -4.60 121.76 124.21 2kpq s ALA 67 Ca 0.28 0.96 -0.11 0.00 0.00 0.00 0.00 51.96 53.08 2kpq s ALA 67 Cb -0.17 -3.41 0.20 0.00 0.00 0.00 0.00 23.12 19.73 2kpq s ALA 67 CO 0.14 -0.90 1.78 0.78 0.00 0.00 0.00 175.76 177.57 2kpq h GLY 68 N 1.41 0.81 1.03 0.00 0.00 -1.97 -2.30 103.07 102.05 2kpq h GLY 68 Ca -0.50 -0.19 -0.11 0.00 0.00 0.00 0.00 47.33 46.53 2kpq h GLY 68 CO 0.57 0.10 -0.19 0.83 0.00 0.00 0.00 176.54 177.85 2kpq h GLU 69 N 0.53 0.84 -0.23 4.80 5.08 -1.99 -2.65 114.58 120.96 2kpq h GLU 69 Ca 0.26 -0.37 0.05 0.00 -1.00 0.00 0.00 59.36 58.30 2kpq h GLU 69 Cb 0.20 -0.03 -0.05 0.00 0.50 0.00 0.00 28.75 29.38 2kpq h GLU 69 CO -0.20 1.00 -0.07 0.82 -1.00 0.00 0.00 179.01 179.57 2kpq h ILE 70 N 0.65 0.74 -0.41 3.13 2.04 -1.82 -1.34 117.51 120.51 2kpq h ILE 70 Ca 0.09 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.92 2kpq h ILE 70 Cb 0.75 0.74 -0.02 0.00 -0.74 0.00 0.00 36.82 37.55 2kpq h ILE 70 CO 0.06 0.00 0.12 0.00 0.00 0.00 0.00 178.15 178.33 2kpq h ALA 71 N 1.20 0.53 -0.16 1.87 0.00 -1.41 -2.49 119.26 118.80 2kpq h ALA 71 Ca 0.11 -0.17 -0.17 0.00 0.00 0.00 0.00 54.91 54.68 2kpq h ALA 71 Cb 0.19 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 2kpq h ALA 71 CO -0.25 0.18 -0.60 -0.09 0.00 0.00 0.00 179.25 178.49 2kpq h ARG 72 N 0.51 0.54 -0.28 0.00 2.43 -1.17 0.08 114.38 116.50 2kpq h ARG 72 Ca 0.13 -0.37 -0.09 0.00 -0.81 0.00 0.00 59.98 58.84 2kpq h ARG 72 Cb 0.27 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.87 2kpq h ARG 72 CO -0.00 0.98 -0.19 1.15 -1.51 0.00 0.00 179.97 180.40 2kpq h THR 73 N 0.41 1.30 0.00 0.20 2.02 -1.26 -2.55 112.91 113.03 2kpq h THR 73 Ca -0.00 -1.32 -0.07 0.00 0.77 0.00 0.00 66.41 65.78 2kpq h THR 73 Cb 1.16 1.55 -0.01 0.00 -1.74 0.00 0.00 68.15 69.11 2kpq h THR 73 CO 0.11 0.42 -0.34 0.00 0.37 0.00 0.00 175.52 176.08 2kpq h ALA 74 N 0.72 1.37 -0.43 6.16 0.00 -1.35 -2.23 119.26 123.50 2kpq h ALA 74 Ca 0.05 -0.31 0.01 0.00 0.00 0.00 0.00 54.91 54.67 2kpq h ALA 74 Cb 0.73 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.45 2kpq h ALA 74 CO 0.05 0.42 0.28 0.35 0.00 0.00 0.00 179.25 180.35 2kpq h PHE 75 N 0.00 0.53 -0.22 0.00 3.04 -0.78 -1.48 116.94 118.03 2kpq h PHE 75 Ca -0.00 0.01 -0.06 0.00 3.98 0.00 0.00 57.97 61.90 2kpq h PHE 75 Cb 0.62 -0.18 -0.01 0.00 2.56 0.00 0.00 35.95 38.94 2kpq h PHE 75 CO 0.00 0.33 -0.11 0.28 -2.02 0.00 0.00 178.31 176.78 2kpq h VAL 76 N 0.57 1.20 -0.74 1.41 2.07 -1.01 -0.68 116.25 119.07 2kpq h VAL 76 Ca 0.16 -0.86 -0.04 0.00 0.82 0.00 0.00 66.70 66.78 2kpq h VAL 76 Cb -0.05 1.16 -0.03 0.00 -1.52 0.00 0.00 31.29 30.85 2kpq h VAL 76 CO -0.05 0.28 0.29 0.00 0.02 0.00 0.00 177.57 178.11 2kpq h ALA 77 N 1.56 0.96 0.00 1.67 0.00 -0.85 -1.98 119.26 120.61 2kpq h ALA 77 Ca 0.07 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.72 2kpq h ALA 77 Cb 0.41 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 2kpq h ALA 77 CO 0.02 0.59 -0.30 0.00 0.00 0.00 0.00 179.25 179.56 2kpq h ALA 78 N 1.14 0.98 0.00 0.00 0.00 -0.68 -2.80 119.26 117.90 2kpq h ALA 78 Ca 0.25 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.88 2kpq h ALA 78 Cb 0.22 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.97 2kpq h ALA 78 CO -0.02 0.38 0.00 0.77 0.00 0.00 0.00 179.25 180.38 2kpq h SER 79 N 0.00 0.00 0.63 0.00 0.02 -0.38 -2.98 113.55 110.84 2kpq h SER 79 Ca -0.00 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.92 2kpq h SER 79 Cb 0.87 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.40 2kpq h SER 79 CO 0.04 0.00 -0.11 0.03 -1.14 0.00 0.00 176.83 175.65 2kpq h ARG 80 N 0.00 0.00 0.00 3.45 3.08 -1.23 -1.53 114.38 118.15 2kpq h ARG 80 Ca 0.00 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 59.99 2kpq h ARG 80 Cb 0.45 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.49 2kpq h ARG 80 CO 0.00 0.11 -0.29 1.96 -1.07 0.00 0.00 179.97 180.69 2kpq h GLN 81 N 0.00 0.00 0.00 0.04 4.20 -1.72 -1.81 115.11 115.81 2kpq h GLN 81 Ca -0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 2kpq h GLN 81 Cb 0.46 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.24 2kpq h GLN 81 CO 0.01 0.29 -0.05 0.00 -0.67 0.00 0.00 178.83 178.41 2kpq n ALA 82 N -2.24 2.34 -2.08 3.87 0.00 -0.59 -4.86 120.51 116.96 2kpq n ALA 82 Ca 0.00 -0.05 -0.19 0.00 0.00 0.00 0.00 53.44 53.20 2kpq n ALA 82 Cb 0.48 -1.44 -0.04 0.00 0.00 0.00 0.00 19.45 18.45 2kpq n ALA 82 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 2kpq n HIS 83 N -2.18 -0.59 -3.71 0.00 8.25 -0.68 -4.83 115.22 111.49 2kpq n HIS 83 Ca 0.06 0.00 -0.28 0.00 -0.26 0.00 0.00 57.72 57.24 2kpq n HIS 83 Cb 0.42 -3.59 -0.11 0.00 1.12 0.00 0.00 29.99 27.83 2kpq n HIS 83 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2kpq s LEU 85 N -0.97 4.30 -0.24 0.00 1.43 -1.26 -4.33 118.68 117.61 2kpq s LEU 85 Ca 0.28 0.36 -0.03 0.00 -1.03 0.00 0.00 54.13 53.71 2kpq s LEU 85 Cb -0.01 -2.08 0.08 0.00 0.03 0.00 0.00 46.19 44.22 2kpq s LEU 85 CO -0.18 0.31 0.08 -0.04 0.23 0.00 0.00 176.35 176.75 2kpq s MET 86 N -0.41 0.47 0.20 1.70 -1.94 -1.26 -5.00 119.30 113.05 2kpq s MET 86 Ca 0.12 -0.54 -0.31 0.00 -1.71 0.00 0.00 55.69 53.25 2kpq s MET 86 Cb -0.12 -1.82 -0.10 0.00 2.01 0.00 0.00 34.83 34.80 2kpq s MET 86 CO 0.01 -0.81 1.55 -2.00 -0.01 0.00 0.00 175.02 173.76 2kpq s GLU 87 N 1.90 4.21 0.76 2.03 2.12 -1.26 -4.78 118.70 123.68 2kpq s GLU 87 Ca 0.04 2.38 -0.12 0.00 0.36 0.00 0.00 54.97 57.64 2kpq s GLU 87 Cb -0.17 -3.13 0.05 0.00 0.26 0.00 0.00 34.13 31.15 2kpq s GLU 87 CO -0.19 -0.58 1.11 0.34 -0.54 0.00 0.00 175.26 175.40 2kpq s ASP 88 N 0.92 4.47 0.00 -1.70 2.15 -1.26 -4.94 116.67 116.31 2kpq s ASP 88 Ca 0.67 1.93 0.26 0.00 0.43 0.00 0.00 52.55 55.84 2kpq s ASP 88 Cb -0.44 -2.54 0.72 0.00 -0.30 0.00 0.00 42.92 40.37 2kpq s ASP 88 CO 0.35 -2.06 1.55 2.29 -0.17 0.00 0.00 175.17 177.13 2kpq n LYS 89 N -3.30 0.31 -0.26 4.34 2.85 -1.26 -3.22 118.16 117.63 2kpq n LYS 89 Ca 0.10 -0.16 0.07 0.00 -1.05 0.00 0.00 58.31 57.27 2kpq n LYS 89 Cb 0.53 -1.50 0.20 0.00 -0.65 0.00 0.00 35.03 33.61 2kpq n LYS 89 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 2kpq n ALA 90 N -1.20 2.52 -2.43 0.58 0.00 -1.26 -4.74 120.51 113.97 2kpq n ALA 90 Ca 0.08 -0.83 -0.27 0.00 0.00 0.00 0.00 53.44 52.43 2kpq n ALA 90 Cb 0.33 -0.98 -0.15 0.00 0.00 0.00 0.00 19.45 18.66 2kpq n ALA 90 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2kpq s GLU 91 N -1.47 1.60 -0.29 0.00 2.02 -1.20 -4.90 118.70 114.47 2kpq s GLU 91 Ca 0.30 -0.88 -0.01 0.00 0.02 0.00 0.00 54.97 54.41 2kpq s GLU 91 Cb 0.17 -1.64 0.00 0.00 0.10 0.00 0.00 34.13 32.76 2kpq s GLU 91 CO 0.19 0.44 0.03 0.00 0.02 0.00 0.00 175.26 175.94 2kpq n ALA 92 N 2.17 -3.44 0.21 5.21 0.00 -1.26 -4.74 120.51 118.66 2kpq n ALA 92 Ca -0.16 0.49 0.17 0.00 0.00 0.00 0.00 53.44 53.94 2kpq n ALA 92 Cb 0.53 -1.05 0.84 0.00 0.00 0.00 0.00 19.45 19.77 2kpq n ALA 92 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 2kpq h PRO 93 N 2.79 0.00 -0.00 0.00 0.11 -1.91 -0.65 132.00 132.34 2kpq h PRO 93 Ca 0.00 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.11 2kpq h PRO 93 Cb 0.04 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.15 2kpq h PRO 93 CO 0.10 0.00 -0.06 0.09 -0.21 0.00 0.00 178.00 177.92 2kpq n ASN 94 N -3.74 0.38 -0.03 -2.05 5.03 -1.26 -3.57 115.26 110.02 2kpq n ASN 94 Ca 0.02 -0.66 -0.13 0.00 0.87 0.00 0.00 54.58 54.68 2kpq n ASN 94 Cb 0.33 -0.09 -0.09 0.00 -1.02 0.00 0.00 39.78 38.90 2kpq n ASN 94 CO 0.00 0.00 0.00 0.74 -1.83 0.00 0.00 177.26 176.17 2kpq h THR 95 N 0.50 1.42 -3.16 3.41 2.02 -1.40 -3.45 112.91 112.25 2kpq h THR 95 Ca 0.00 -1.34 -0.58 0.00 0.77 0.00 0.00 66.41 65.26 2kpq h THR 95 Cb 0.29 2.22 -0.05 0.00 -1.74 0.00 0.00 68.15 68.87 2kpq h THR 95 CO 0.00 0.36 -0.15 0.27 0.37 0.00 0.00 175.52 176.37 2kpq s ILE 96 N -4.04 4.95 0.23 3.11 -4.36 -1.23 -5.06 121.20 114.79 2kpq s ILE 96 Ca -0.16 0.81 -0.30 0.00 -0.26 0.00 0.00 60.65 60.74 2kpq s ILE 96 Cb 0.02 -3.73 -0.09 0.00 1.25 0.00 0.00 42.46 39.91 2kpq s ILE 96 CO 0.70 0.41 0.97 0.00 0.24 0.00 0.00 174.94 177.26 2kpq s ALA 97 N -1.27 3.34 -0.18 2.27 0.00 -1.26 -5.02 121.76 119.65 2kpq s ALA 97 Ca 0.31 0.65 -0.04 0.00 0.00 0.00 0.00 51.96 52.88 2kpq s ALA 97 Cb -0.16 -3.24 0.06 0.00 0.00 0.00 0.00 23.12 19.78 2kpq s ALA 97 CO 0.17 0.12 0.08 -1.12 0.00 0.00 0.00 175.76 175.01 2kpq s SER 98 N -0.97 2.48 1.06 0.00 0.01 -1.26 -5.08 113.70 109.93 2kpq s SER 98 Ca 0.42 -0.66 0.00 0.00 1.31 0.00 0.00 55.95 57.02 2kpq s SER 98 Cb -0.27 -0.32 0.00 0.00 0.21 0.00 0.00 66.02 65.64 2kpq s SER 98 CO 0.33 -0.34 0.00 0.61 0.41 0.00 0.00 173.24 174.25 2kpq n GLY 99 N 5.23 1.12 0.42 3.44 0.00 -1.26 -5.26 105.19 108.88 2kpq n GLY 99 Ca -0.07 -0.59 0.14 0.00 0.00 0.00 0.00 46.02 45.49 2kpq n GLY 99 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18