#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpq h GLU 2 N 0.00 -0.58 -5.56 2.12 4.81 -2.12 -3.45 114.58 109.80 2kpq h GLU 2 Ca 0.00 0.04 -0.45 0.00 -0.13 0.00 0.00 59.36 58.82 2kpq h GLU 2 Cb 0.00 0.13 -0.15 0.00 0.63 0.00 0.00 28.75 29.36 2kpq h GLU 2 CO 0.00 -0.30 -0.74 0.14 -0.73 0.00 0.00 179.01 177.38 2kpq s VAL 3 N -5.37 1.67 -0.27 0.32 -7.23 -1.26 -5.13 120.40 103.13 2kpq s VAL 3 Ca -0.15 -2.12 -0.04 0.00 -1.81 0.00 0.00 61.98 57.86 2kpq s VAL 3 Cb 0.03 -1.95 0.02 0.00 0.56 0.00 0.00 36.38 35.03 2kpq s VAL 3 CO 0.58 -0.55 -0.01 -1.10 -0.31 0.00 0.00 175.10 173.71 2kpq s GLN 4 N -3.45 2.94 0.76 4.82 -0.21 -1.26 -5.10 119.66 118.16 2kpq s GLN 4 Ca 0.20 -0.92 -0.04 0.00 0.02 0.00 0.00 55.36 54.62 2kpq s GLN 4 Cb -0.02 -3.13 0.16 0.00 1.00 0.00 0.00 33.01 31.02 2kpq s GLN 4 CO 0.06 -0.41 1.04 0.45 -2.12 0.00 0.00 175.29 174.31 2kpq n SER 5 N 4.75 1.05 0.00 5.90 2.88 -1.26 -4.96 113.62 121.98 2kpq n SER 5 Ca -0.16 -1.97 0.10 0.00 -1.33 0.00 0.00 58.87 55.51 2kpq n SER 5 Cb 0.47 -0.71 0.46 0.00 -0.75 0.00 0.00 64.21 63.68 2kpq n SER 5 CO 0.00 0.00 0.00 0.23 -1.23 0.00 0.00 175.04 174.04 2kpq n MET 6 N -3.00 0.14 0.00 -1.46 0.00 -1.26 -2.54 117.12 108.99 2kpq n MET 6 Ca 0.16 0.13 0.11 0.00 0.00 0.00 0.00 57.70 58.10 2kpq n MET 6 Cb 0.57 -1.50 0.59 0.00 0.00 0.00 0.00 33.22 32.88 2kpq n MET 6 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 175.97 177.25 2kpq n LEU 7 N -1.40 0.00 -1.00 4.03 4.77 -1.26 -1.85 117.00 120.29 2kpq n LEU 7 Ca 0.07 0.17 0.10 0.00 -0.03 0.00 0.00 56.01 56.32 2kpq n LEU 7 Cb 0.19 -0.17 0.26 0.00 -2.33 0.00 0.00 43.42 41.38 2kpq n LEU 7 CO 0.17 -0.05 0.72 0.18 -1.33 0.00 0.00 177.39 177.08 2kpq n LEU 8 N -1.17 2.94 -4.83 2.23 4.32 -1.05 -4.62 117.00 114.82 2kpq n LEU 8 Ca 0.13 -1.37 -0.37 0.00 -0.02 0.00 0.00 56.01 54.38 2kpq n LEU 8 Cb 0.13 -0.29 -0.06 0.00 -1.62 0.00 0.00 43.42 41.58 2kpq n LEU 8 CO 0.15 0.69 0.24 0.21 -1.22 0.00 0.00 177.39 177.45 2kpq s ASN 9 N -1.25 6.94 -0.44 -1.43 2.47 -0.77 -5.01 114.94 115.46 2kpq s ASN 9 Ca 0.37 1.16 -0.28 0.00 0.42 0.00 0.00 52.86 54.54 2kpq s ASN 9 Cb 0.20 -2.32 -0.01 0.00 -1.45 0.00 0.00 41.25 37.67 2kpq s ASN 9 CO 0.28 0.21 1.67 -0.62 -3.72 0.00 0.00 177.10 174.92 2kpq s ASP 10 N -1.36 5.90 -0.44 -4.21 2.15 -1.26 -4.93 116.67 112.52 2kpq s ASP 10 Ca 0.32 0.86 -0.27 0.00 0.43 0.00 0.00 52.55 53.89 2kpq s ASP 10 Cb -0.17 -2.53 0.02 0.00 -0.30 0.00 0.00 42.92 39.94 2kpq s ASP 10 CO 0.19 -1.78 1.02 -0.69 -0.17 0.00 0.00 175.17 173.73 2kpq s VAL 11 N 6.89 4.39 0.26 1.11 1.01 -1.26 -4.87 120.40 127.93 2kpq s VAL 11 Ca 0.69 1.10 -0.30 0.00 0.00 0.00 0.00 61.98 63.48 2kpq s VAL 11 Cb -0.17 -4.48 -0.10 0.00 0.00 0.00 0.00 36.38 31.63 2kpq s VAL 11 CO 0.30 -0.82 1.36 -0.75 0.00 0.00 0.00 175.10 175.19 2kpq s LYS 12 N 3.96 4.34 0.43 2.72 2.20 -1.26 -1.50 119.74 130.62 2kpq s LYS 12 Ca 0.42 2.19 -0.25 0.00 -0.36 0.00 0.00 55.97 57.98 2kpq s LYS 12 Cb -0.09 -3.13 -0.08 0.00 -1.51 0.00 0.00 37.83 33.02 2kpq s LYS 12 CO 0.26 -0.29 1.23 -1.58 -0.36 0.00 0.00 175.35 174.61 2kpq s TRP 13 N -0.30 2.87 0.20 4.03 0.51 0.97 -4.86 118.94 122.36 2kpq s TRP 13 Ca 0.55 1.48 -0.11 0.00 -2.12 0.00 0.00 56.10 55.90 2kpq s TRP 13 Cb -0.39 -3.53 0.16 0.00 -0.81 0.00 0.00 33.47 28.90 2kpq s TRP 13 CO 0.44 -1.78 1.83 1.49 -0.51 0.00 0.00 176.95 178.42 2kpq h GLU 14 N 2.43 0.71 -3.79 4.98 4.81 -1.94 -3.36 114.58 118.43 2kpq h GLU 14 Ca -0.49 -0.04 -0.55 0.00 -0.13 0.00 0.00 59.36 58.14 2kpq h GLU 14 Cb 1.25 -0.16 -0.39 0.00 0.63 0.00 0.00 28.75 30.07 2kpq h GLU 14 CO 0.62 0.47 -0.77 0.21 -0.73 0.00 0.00 179.01 178.81 2kpq s LYS 15 N -6.12 0.95 0.64 1.92 2.47 -1.26 -5.13 119.74 113.20 2kpq s LYS 15 Ca -0.13 -0.68 -0.17 0.00 -1.56 0.00 0.00 55.97 53.43 2kpq s LYS 15 Cb 0.14 -2.25 -0.07 0.00 -1.46 0.00 0.00 37.83 34.20 2kpq s LYS 15 CO 0.76 -0.67 0.48 -2.30 0.16 0.00 0.00 175.35 173.77 2kpq n PRO 16 N 4.91 0.40 -4.29 4.03 -0.02 -1.26 -5.00 135.00 133.77 2kpq n PRO 16 Ca -0.09 0.17 -0.35 0.00 -2.02 0.00 0.00 63.50 61.21 2kpq n PRO 16 Cb 0.46 -1.72 -0.09 0.00 -0.02 0.00 0.00 33.50 32.13 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 -1.81 4.49 -0.30 -1.45 1.01 -1.00 -4.89 120.40 116.45 2kpq s VAL 17 Ca 0.67 -0.18 -0.11 0.00 0.00 0.00 0.00 61.98 62.36 2kpq s VAL 17 Cb -0.40 -2.91 -0.03 0.00 0.00 0.00 0.00 36.38 33.04 2kpq s VAL 17 CO 0.57 0.60 0.19 -0.89 0.00 0.00 0.00 175.10 175.57 2kpq s THR 18 N -0.80 5.12 -0.21 3.92 2.01 -1.26 -0.72 115.64 123.70 2kpq s THR 18 Ca 0.12 -0.07 -0.07 0.00 0.31 0.00 0.00 61.69 61.99 2kpq s THR 18 Cb -0.12 -3.53 -0.03 0.00 0.01 0.00 0.00 72.50 68.84 2kpq s THR 18 CO 0.02 0.14 0.06 -0.63 -0.69 0.00 0.00 174.62 173.52 2kpq s ILE 19 N 1.72 4.48 -0.77 1.82 -1.09 0.54 -3.97 121.20 123.93 2kpq s ILE 19 Ca 0.06 -0.13 -0.22 0.00 -2.23 0.00 0.00 60.65 58.13 2kpq s ILE 19 Cb -0.17 -3.05 0.08 0.00 -1.58 0.00 0.00 42.46 37.74 2kpq s ILE 19 CO 0.10 0.41 1.10 -0.44 -1.23 0.00 0.00 174.94 174.87 2kpq s SER 20 N 0.92 6.31 0.59 3.58 0.01 -0.98 -0.08 113.70 124.05 2kpq s SER 20 Ca 0.03 -1.21 -0.19 0.00 1.31 0.00 0.00 55.95 55.89 2kpq s SER 20 Cb -0.14 -2.45 -0.03 0.00 0.21 0.00 0.00 66.02 63.61 2kpq s SER 20 CO 0.03 -1.42 1.24 -0.76 0.41 0.00 0.00 173.24 172.74 2kpq s LEU 21 N 4.07 3.69 0.00 2.44 1.43 0.42 -4.72 118.68 126.01 2kpq s LEU 21 Ca 0.29 2.48 0.02 0.00 -1.03 0.00 0.00 54.13 55.89 2kpq s LEU 21 Cb -0.11 -4.54 0.11 0.00 0.03 0.00 0.00 46.19 41.67 2kpq s LEU 21 CO 0.04 -1.64 0.61 0.00 0.23 0.00 0.00 176.35 175.60 2kpq n GLN 22 N -1.52 0.52 -0.20 1.70 10.64 -1.26 -0.93 117.38 126.32 2kpq n GLN 22 Ca 0.13 0.00 0.07 0.00 -1.83 0.00 0.00 57.00 55.37 2kpq n GLN 22 Cb 0.49 -1.05 0.18 0.00 -0.86 0.00 0.00 30.24 28.99 2kpq n GLN 22 CO 0.00 0.00 0.00 0.09 -1.83 0.00 0.00 177.06 175.32 2kpq n ASN 23 N -0.55 3.06 -1.56 2.61 5.03 -1.26 -4.97 115.26 117.62 2kpq n ASN 23 Ca 0.01 -1.98 -0.04 0.00 0.87 0.00 0.00 54.58 53.44 2kpq n ASN 23 Cb 0.01 -0.26 0.02 0.00 -1.02 0.00 0.00 39.78 38.52 2kpq n ASN 23 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2kpq n GLY 24 N 0.70 0.26 2.67 7.41 0.00 -0.11 -5.06 105.19 111.06 2kpq n GLY 24 Ca 0.13 -0.35 -0.22 0.00 0.00 0.00 0.00 46.02 45.59 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 -3.08 0.22 -0.86 4.61 0.00 -1.20 -4.96 121.76 116.48 2kpq s ALA 25 Ca 0.00 0.03 -0.25 0.00 0.00 0.00 0.00 51.96 51.74 2kpq s ALA 25 Cb -0.00 -0.90 0.02 0.00 0.00 0.00 0.00 23.12 22.24 2kpq s ALA 25 CO 0.17 -0.87 1.54 -2.14 0.00 0.00 0.00 175.76 174.45 2kpq s PRO 26 N 2.19 3.16 -0.32 0.00 0.02 -1.26 -0.44 135.00 138.36 2kpq s PRO 26 Ca 0.04 -0.48 -0.21 0.00 0.02 0.00 0.00 61.00 60.37 2kpq s PRO 26 Cb -0.14 -4.82 -0.01 0.00 0.02 0.00 0.00 34.50 29.55 2kpq s PRO 26 CO -0.07 -2.46 0.65 0.50 -0.33 0.00 0.00 177.00 175.28 2kpq s ARG 27 N 5.83 3.85 -0.27 5.54 3.52 0.89 -4.82 118.95 133.49 2kpq s ARG 27 Ca 0.50 0.26 -0.12 0.00 -0.13 0.00 0.00 55.73 56.24 2kpq s ARG 27 Cb -0.05 -3.75 -0.05 0.00 -1.56 0.00 0.00 34.95 29.54 2kpq s ARG 27 CO 0.03 -0.63 0.23 0.42 -0.81 0.00 0.00 175.30 174.55 2kpq s ILE 28 N 2.67 5.28 -0.26 4.11 1.01 -1.26 -0.34 121.20 132.42 2kpq s ILE 28 Ca 0.26 0.27 -0.15 0.00 0.00 0.00 0.00 60.65 61.03 2kpq s ILE 28 Cb -0.15 -3.57 -0.04 0.00 0.01 0.00 0.00 42.46 38.72 2kpq s ILE 28 CO 0.13 0.24 0.36 -0.36 0.00 0.00 0.00 174.94 175.31 2kpq s PHE 29 N 1.71 3.26 -0.06 3.97 0.08 0.10 -4.92 117.98 122.12 2kpq s PHE 29 Ca 0.09 0.41 -0.23 0.00 0.12 0.00 0.00 56.93 57.32 2kpq s PHE 29 Cb -0.16 -2.55 -0.31 0.00 -0.57 0.00 0.00 43.02 39.44 2kpq s PHE 29 CO 0.10 -0.19 0.87 -0.91 -0.10 0.00 0.00 175.22 174.99 2kpq h ASN 30 N 8.08 0.40 -2.18 1.36 2.35 -1.95 -2.67 115.58 120.97 2kpq h ASN 30 Ca -0.32 -0.96 -0.55 0.00 -0.55 0.00 0.00 56.30 53.92 2kpq h ASN 30 Cb 1.16 -0.13 -0.09 0.00 0.05 0.00 0.00 38.32 39.32 2kpq h ASN 30 CO 0.65 1.34 -0.62 -0.83 -1.65 0.00 0.00 177.43 176.32 2kpq s GLY 31 N -4.40 1.63 0.32 2.83 0.00 -1.26 -0.02 107.32 106.42 2kpq s GLY 31 Ca -0.14 -1.63 0.07 0.00 0.00 0.00 0.00 44.72 43.02 2kpq s GLY 31 CO 0.81 -1.68 1.77 -2.08 0.00 0.00 0.00 173.10 171.92 2kpq h VAL 32 N 1.79 1.27 -0.12 1.40 2.07 -1.60 -2.94 116.25 118.12 2kpq h VAL 32 Ca -0.45 -1.28 -0.19 0.00 0.82 0.00 0.00 66.70 65.60 2kpq h VAL 32 Cb 1.25 1.52 -0.00 0.00 -1.52 0.00 0.00 31.29 32.53 2kpq h VAL 32 CO 0.61 0.39 -0.72 0.22 0.02 0.00 0.00 177.57 178.09 2kpq h TYR 33 N 0.23 0.74 -0.45 1.57 3.20 -1.90 -0.62 116.97 119.74 2kpq h TYR 33 Ca 0.03 -0.32 0.04 0.00 3.14 0.00 0.00 58.73 61.62 2kpq h TYR 33 Cb 0.67 -0.12 -0.04 0.00 1.54 0.00 0.00 36.73 38.78 2kpq h TYR 33 CO 0.01 1.10 0.21 0.93 -1.64 0.00 0.00 178.16 178.77 2kpq h GLU 34 N 0.39 0.41 -0.20 1.82 5.08 -1.92 0.25 114.58 120.41 2kpq h GLU 34 Ca -0.03 -0.02 -0.04 0.00 -1.00 0.00 0.00 59.36 58.26 2kpq h GLU 34 Cb 1.31 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 30.46 2kpq h GLU 34 CO 0.13 0.27 -0.04 0.00 -1.00 0.00 0.00 179.01 178.37 2kpq h ALA 35 N 1.25 0.27 -0.73 3.43 0.00 -1.42 -1.22 119.26 120.85 2kpq h ALA 35 Ca 0.20 -0.24 0.05 0.00 0.00 0.00 0.00 54.91 54.91 2kpq h ALA 35 Cb 0.13 -0.07 -0.05 0.00 0.00 0.00 0.00 17.79 17.79 2kpq h ALA 35 CO -0.15 0.03 0.44 0.35 0.00 0.00 0.00 179.25 179.92 2kpq h PHE 36 N 0.10 0.82 -0.38 0.00 3.57 -0.75 0.11 116.94 120.40 2kpq h PHE 36 Ca 0.05 0.02 -0.07 0.00 3.53 0.00 0.00 57.97 61.51 2kpq h PHE 36 Cb 0.47 -0.26 -0.01 0.00 2.79 0.00 0.00 35.95 38.94 2kpq h PHE 36 CO 0.05 0.44 -0.03 0.22 -2.23 0.00 0.00 178.31 176.76 2kpq h ASP 37 N 0.83 0.69 -0.67 0.41 3.58 -0.44 -3.06 116.42 117.76 2kpq h ASP 37 Ca 0.31 -0.33 0.01 0.00 0.42 0.00 0.00 57.03 57.44 2kpq h ASP 37 Cb 0.10 -0.19 -0.04 0.00 1.72 0.00 0.00 39.33 40.93 2kpq h ASP 37 CO -0.14 0.85 0.44 0.15 -2.88 0.00 0.00 179.24 177.66 2kpq h PHE 38 N 0.52 0.83 -0.17 0.28 3.57 -0.66 -1.47 116.94 119.84 2kpq h PHE 38 Ca 0.11 0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.68 2kpq h PHE 38 Cb 0.51 -0.28 -0.01 0.00 2.79 0.00 0.00 35.95 38.97 2kpq h PHE 38 CO 0.04 0.51 0.13 -0.07 -2.23 0.00 0.00 178.31 176.69 2kpq h LEU 39 N 0.89 0.00 0.06 0.59 3.38 -0.90 -1.93 115.31 117.41 2kpq h LEU 39 Ca 0.25 0.00 -0.32 0.00 0.09 0.00 0.00 57.88 57.90 2kpq h LEU 39 Cb -0.08 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.64 2kpq h LEU 39 CO -0.06 0.00 -1.76 1.56 0.09 0.00 0.00 178.44 178.27 2kpq h GLN 40 N 0.00 0.13 0.00 1.13 4.20 -1.34 -3.36 115.11 115.88 2kpq h GLN 40 Ca 0.08 -0.23 0.00 0.00 0.06 0.00 0.00 58.65 58.56 2kpq h GLN 40 Cb 0.34 0.08 0.00 0.00 0.30 0.00 0.00 27.48 28.20 2kpq h GLN 40 CO -0.00 0.86 0.00 0.72 -0.67 0.00 0.00 178.83 179.74 2kpq n HIS 41 N -3.27 0.00 -3.33 2.96 8.25 -0.61 -4.80 115.22 114.42 2kpq n HIS 41 Ca -0.21 0.00 -0.26 0.00 -0.26 0.00 0.00 57.72 56.99 2kpq n HIS 41 Cb 1.05 -0.35 -0.09 0.00 1.12 0.00 0.00 29.99 31.72 2kpq n HIS 41 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37 2kpq n GLU 42 N -1.54 0.34 -3.00 -0.41 1.02 -0.78 -5.08 120.64 111.20 2kpq n GLU 42 Ca 0.00 -3.18 -0.41 0.00 -0.02 0.00 0.00 57.16 53.55 2kpq n GLU 42 Cb 0.00 -1.53 -0.05 0.00 -0.02 0.00 0.00 31.44 29.84 2kpq n GLU 42 CO 0.00 0.00 0.00 -0.46 1.18 0.00 0.00 177.13 177.85 2kpq s TRP 43 N -0.31 3.38 0.06 -0.32 -0.11 -1.22 -4.87 118.94 115.55 2kpq s TRP 43 Ca 0.34 1.08 -0.12 0.00 1.22 0.00 0.00 56.10 58.62 2kpq s TRP 43 Cb 0.08 -2.92 -0.03 0.00 -1.50 0.00 0.00 33.47 29.11 2kpq s TRP 43 CO -0.17 -0.23 0.95 -2.30 -4.62 0.00 0.00 176.95 170.58 2kpq n PRO 44 N 5.24 -0.17 -3.70 5.86 -0.02 -1.26 -4.13 135.00 136.82 2kpq n PRO 44 Ca 0.02 0.94 -0.27 0.00 -2.02 0.00 0.00 63.50 62.16 2kpq n PRO 44 Cb 0.49 -1.39 -0.17 0.00 -0.02 0.00 0.00 33.50 32.42 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 -4.60 0.82 0.00 3.55 0.00 -1.26 -5.08 121.76 115.19 2kpq s ALA 45 Ca -0.05 -0.57 0.00 0.00 0.00 0.00 0.00 51.96 51.34 2kpq s ALA 45 Cb 0.04 -1.13 0.00 0.00 0.00 0.00 0.00 23.12 22.03 2kpq s ALA 45 CO 0.24 -1.17 0.42 0.54 0.00 0.00 0.00 175.76 175.79 2kpq n ARG 46 N 5.12 0.00 0.00 0.00 1.74 -1.26 -4.84 116.66 117.43 2kpq n ARG 46 Ca -0.08 0.19 0.00 0.00 -0.77 0.00 0.00 57.85 57.18 2kpq n ARG 46 Cb 0.48 -0.92 0.00 0.00 -1.02 0.00 0.00 32.46 31.00 2kpq n ARG 46 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2kpq n GLY 47 N -0.60 1.49 0.00 -0.13 0.00 -1.26 -4.47 105.19 100.22 2kpq n GLY 47 Ca 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.32 2kpq n GLY 47 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2kpq n ASP 48 N 0.00 1.84 -0.22 1.61 5.68 -1.26 -4.98 116.55 119.23 2kpq n ASP 48 Ca 0.00 0.00 0.22 0.00 -0.50 0.00 0.00 54.79 54.51 2kpq n ASP 48 Cb 0.00 0.00 0.58 0.00 -1.14 0.00 0.00 41.12 40.56 2kpq n ASP 48 CO 0.00 0.00 0.00 0.03 -1.33 0.00 0.00 177.20 175.90 2kpq h ARG 49 N 0.00 0.26 -0.56 0.11 3.08 -1.99 0.71 114.38 115.99 2kpq h ARG 49 Ca 0.00 -0.02 -0.01 0.00 0.07 0.00 0.00 59.98 60.03 2kpq h ARG 49 Cb 0.00 -0.06 -0.03 0.00 0.08 0.00 0.00 29.97 29.96 2kpq h ARG 49 CO 0.00 0.17 0.32 0.00 -1.07 0.00 0.00 179.97 179.39 2kpq h ALA 50 N 1.60 1.50 -0.05 0.04 0.00 -1.94 0.23 119.26 120.64 2kpq h ALA 50 Ca 0.45 -0.08 -0.23 0.00 0.00 0.00 0.00 54.91 55.05 2kpq h ALA 50 Cb 1.33 -0.23 0.01 0.00 0.00 0.00 0.00 17.79 18.91 2kpq h ALA 50 CO -0.13 0.42 -0.91 1.25 0.00 0.00 0.00 179.25 179.89 2kpq h HIS 51 N 0.77 0.89 -0.54 0.00 -0.00 -1.09 -2.61 115.15 112.57 2kpq h HIS 51 Ca 0.20 -0.44 -0.09 0.00 -0.00 0.00 0.00 60.37 60.03 2kpq h HIS 51 Cb 0.01 -0.12 -0.02 0.00 -0.00 0.00 0.00 27.41 27.28 2kpq h HIS 51 CO 0.00 1.27 -0.04 0.93 -0.00 0.00 0.00 177.93 180.09 2kpq h GLU 52 N 0.38 0.95 -0.19 5.26 5.08 -1.06 -2.30 114.58 122.71 2kpq h GLU 52 Ca -0.08 -0.30 0.04 0.00 -1.00 0.00 0.00 59.36 58.01 2kpq h GLU 52 Cb 1.54 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 30.67 2kpq h GLU 52 CO 0.17 0.96 -0.04 0.37 -1.00 0.00 0.00 179.01 179.47 2kpq h GLN 53 N 0.86 0.01 -0.86 2.33 4.15 -0.52 -0.04 115.11 121.04 2kpq h GLN 53 Ca 0.15 -0.00 0.04 0.00 0.77 0.00 0.00 58.65 59.61 2kpq h GLN 53 Cb 0.56 -0.00 -0.05 0.00 0.21 0.00 0.00 27.48 28.20 2kpq h GLN 53 CO 0.03 0.00 0.56 0.00 -1.93 0.00 0.00 178.83 177.50 2kpq h ALA 54 N 1.18 1.49 -0.08 3.38 0.00 -1.23 0.87 119.26 124.88 2kpq h ALA 54 Ca 0.09 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 2kpq h ALA 54 Cb 0.13 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 17.63 2kpq h ALA 54 CO -0.19 0.41 0.02 -0.07 0.00 0.00 0.00 179.25 179.42 2kpq h LEU 55 N 1.03 0.13 -0.73 0.00 3.38 -0.85 -2.51 115.31 115.77 2kpq h LEU 55 Ca 0.35 -0.24 -0.02 0.00 0.09 0.00 0.00 57.88 58.06 2kpq h LEU 55 Cb 0.08 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 40.76 2kpq h LEU 55 CO -0.11 0.34 0.38 0.03 0.09 0.00 0.00 178.44 179.17 2kpq h ARG 56 N -0.09 1.03 -0.14 1.13 3.08 -0.37 0.13 114.38 119.14 2kpq h ARG 56 Ca 0.03 -0.13 0.03 0.00 0.07 0.00 0.00 59.98 59.98 2kpq h ARG 56 Cb 0.26 -0.20 -0.03 0.00 0.08 0.00 0.00 29.97 30.08 2kpq h ARG 56 CO 0.00 0.78 -0.06 -0.07 -1.07 0.00 0.00 179.97 179.55 2kpq h LEU 57 N 1.01 -0.20 -0.43 3.04 3.38 -0.80 0.28 115.31 121.58 2kpq h LEU 57 Ca 0.25 0.05 -0.10 0.00 0.09 0.00 0.00 57.88 58.17 2kpq h LEU 57 Cb 0.07 0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.92 2kpq h LEU 57 CO -0.04 -0.08 -0.14 0.00 0.09 0.00 0.00 178.44 178.27 2kpq h ARG 59 N 0.68 0.44 0.00 0.00 2.43 -0.40 -2.26 114.38 115.26 2kpq h ARG 59 Ca 0.10 -0.05 -0.07 0.00 -0.81 0.00 0.00 59.98 59.16 2kpq h ARG 59 Cb 0.68 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 30.14 2kpq h ARG 59 CO 0.05 0.37 -0.32 0.00 -1.51 0.00 0.00 179.97 178.56 2kpq h ALA 60 N 1.05 0.85 -0.42 2.80 0.00 -0.43 -3.05 119.26 120.06 2kpq h ALA 60 Ca 0.11 -0.29 -0.12 0.00 0.00 0.00 0.00 54.91 54.62 2kpq h ALA 60 Cb 0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 2kpq h ALA 60 CO -0.02 0.40 -0.21 1.03 0.00 0.00 0.00 179.25 180.45 2kpq h SER 61 N 0.00 0.84 0.55 0.00 0.87 -0.72 0.98 113.55 116.08 2kpq h SER 61 Ca -0.00 -0.30 -0.06 0.00 -1.23 0.00 0.00 61.79 60.19 2kpq h SER 61 Cb 1.09 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 62.81 2kpq h SER 61 CO 0.04 1.03 -0.30 -0.07 -0.53 0.00 0.00 176.83 177.00 2kpq h LEU 62 N 0.73 0.00 0.00 2.23 3.38 -1.34 -1.80 115.31 118.50 2kpq h LEU 62 Ca 0.10 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.07 2kpq h LEU 62 Cb 0.73 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.48 2kpq h LEU 62 CO 0.06 0.30 0.00 0.80 0.09 0.00 0.00 178.44 179.69 2kpq n MET 63 N -3.75 0.06 -0.67 1.13 1.56 -0.90 -4.60 117.12 109.95 2kpq n MET 63 Ca -0.01 0.01 0.00 0.00 -0.27 0.00 0.00 57.70 57.43 2kpq n MET 63 Cb 0.40 -1.50 0.00 0.00 2.15 0.00 0.00 33.22 34.27 2kpq n MET 63 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 2kpq n GLY 64 N 1.41 0.66 0.09 -5.12 0.00 -0.68 -4.94 105.19 96.62 2kpq n GLY 64 Ca 0.08 -0.01 -0.19 0.00 0.00 0.00 0.00 46.02 45.90 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 0.07 -3.37 1.61 3.58 -1.01 -3.45 116.42 113.85 2kpq h ASP 65 Ca 0.00 -0.76 -0.58 0.00 0.42 0.00 0.00 57.03 56.11 2kpq h ASP 65 Cb 0.00 -0.02 -0.07 0.00 1.72 0.00 0.00 39.33 40.95 2kpq h ASP 65 CO 0.00 1.32 0.05 -0.69 -2.88 0.00 0.00 179.24 177.04 2kpq s VAL 66 N -2.33 5.07 -0.96 2.25 1.01 -0.97 -4.93 120.40 119.54 2kpq s VAL 66 Ca -0.23 1.24 0.00 0.00 0.00 0.00 0.00 61.98 62.99 2kpq s VAL 66 Cb 0.02 -3.96 0.00 0.00 0.00 0.00 0.00 36.38 32.44 2kpq s VAL 66 CO 0.66 0.22 0.39 0.00 0.00 0.00 0.00 175.10 176.37 2kpq n ALA 67 N 4.20 2.14 0.00 5.51 0.00 -1.26 -4.32 120.51 126.77 2kpq n ALA 67 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.41 2kpq n ALA 67 Cb 0.51 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.96 2kpq n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2kpq n GLY 68 N 0.15 1.29 0.16 0.00 0.00 -1.26 -4.55 105.19 100.97 2kpq n GLY 68 Ca 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 46.02 45.95 2kpq n GLY 68 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2kpq h GLU 69 N 0.00 0.23 -0.85 1.61 4.39 -2.01 -1.66 114.58 116.29 2kpq h GLU 69 Ca 0.00 -0.01 0.01 0.00 0.34 0.00 0.00 59.36 59.70 2kpq h GLU 69 Cb 0.00 -0.05 -0.04 0.00 -0.10 0.00 0.00 28.75 28.56 2kpq h GLU 69 CO 0.00 0.15 0.56 0.82 -1.16 0.00 0.00 179.01 179.38 2kpq h ILE 70 N 0.23 1.21 -0.51 3.13 2.04 -1.96 -1.96 117.51 119.70 2kpq h ILE 70 Ca 0.17 -0.39 -0.07 0.00 1.00 0.00 0.00 64.86 65.56 2kpq h ILE 70 Cb 0.17 -0.03 -0.02 0.00 -0.74 0.00 0.00 36.82 36.20 2kpq h ILE 70 CO -0.20 0.21 0.02 0.00 0.00 0.00 0.00 178.15 178.18 2kpq h ALA 71 N 1.47 1.07 0.03 1.87 0.00 -1.69 -2.38 119.26 119.63 2kpq h ALA 71 Ca 0.31 -0.27 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 2kpq h ALA 71 Cb -0.12 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.47 2kpq h ALA 71 CO -0.07 0.59 -0.01 -0.09 0.00 0.00 0.00 179.25 179.66 2kpq h ARG 72 N 0.79 -0.04 -0.14 0.00 2.43 -0.56 0.20 114.38 117.07 2kpq h ARG 72 Ca 0.15 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.33 2kpq h ARG 72 Cb 0.45 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.00 2kpq h ARG 72 CO 0.02 0.06 0.09 1.15 -1.51 0.00 0.00 179.97 179.78 2kpq h THR 73 N -0.13 1.03 0.00 0.20 2.02 -1.40 -2.00 112.91 112.64 2kpq h THR 73 Ca -0.00 -0.06 -0.07 0.00 0.77 0.00 0.00 66.41 67.05 2kpq h THR 73 Cb 0.12 0.83 -0.01 0.00 -1.74 0.00 0.00 68.15 67.35 2kpq h THR 73 CO 0.01 0.03 -0.32 0.00 0.37 0.00 0.00 175.52 175.61 2kpq h ALA 74 N 1.05 0.99 -0.02 6.16 0.00 -1.34 -1.38 119.26 124.71 2kpq h ALA 74 Ca 0.05 -0.29 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 2kpq h ALA 74 Cb -0.02 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.72 2kpq h ALA 74 CO -0.01 0.39 0.00 0.35 0.00 0.00 0.00 179.25 179.99 2kpq h PHE 75 N 0.00 0.03 -0.59 0.00 3.57 -0.23 -0.52 116.94 119.20 2kpq h PHE 75 Ca -0.00 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.48 2kpq h PHE 75 Cb 0.87 -0.01 -0.03 0.00 2.79 0.00 0.00 35.95 39.57 2kpq h PHE 75 CO 0.00 0.26 0.33 0.28 -2.23 0.00 0.00 178.31 176.95 2kpq h VAL 76 N -0.21 1.19 -0.95 1.41 2.07 -1.17 -0.07 116.25 118.52 2kpq h VAL 76 Ca 0.01 -0.46 0.06 0.00 0.82 0.00 0.00 66.70 67.13 2kpq h VAL 76 Cb 0.25 0.42 -0.06 0.00 -1.52 0.00 0.00 31.29 30.38 2kpq h VAL 76 CO 0.00 0.20 0.62 0.00 0.02 0.00 0.00 177.57 178.41 2kpq h ALA 77 N 1.16 1.46 -0.12 1.67 0.00 -1.13 -1.78 119.26 120.52 2kpq h ALA 77 Ca 0.21 -0.02 -0.23 0.00 0.00 0.00 0.00 54.91 54.86 2kpq h ALA 77 Cb 0.03 -0.29 0.01 0.00 0.00 0.00 0.00 17.79 17.54 2kpq h ALA 77 CO -0.04 0.40 -0.84 0.00 0.00 0.00 0.00 179.25 178.78 2kpq h ALA 78 N 1.49 0.29 0.00 0.00 0.00 -0.62 -3.14 119.26 117.28 2kpq h ALA 78 Ca 0.41 -0.62 0.00 0.00 0.00 0.00 0.00 54.91 54.69 2kpq h ALA 78 Cb 0.18 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.97 2kpq h ALA 78 CO -0.16 0.69 0.00 -1.13 0.00 0.00 0.00 179.25 178.66 2kpq n SER 79 N -3.91 0.36 0.07 0.00 3.41 -0.08 -2.07 113.62 111.39 2kpq n SER 79 Ca -0.08 0.59 0.00 0.00 -0.26 0.00 0.00 58.87 59.13 2kpq n SER 79 Cb 0.78 -0.67 0.32 0.00 -0.26 0.00 0.00 64.21 64.38 2kpq n SER 79 CO 0.00 0.00 0.00 0.03 -0.16 0.00 0.00 175.04 174.91 2kpq h ARG 80 N 0.00 0.34 -0.82 4.33 3.08 -1.29 -1.74 114.38 118.28 2kpq h ARG 80 Ca 0.00 -0.09 -0.03 0.00 0.07 0.00 0.00 59.98 59.92 2kpq h ARG 80 Cb 0.28 -0.04 -0.04 0.00 0.08 0.00 0.00 29.97 30.26 2kpq h ARG 80 CO 0.00 0.50 0.38 0.37 -1.07 0.00 0.00 179.97 180.15 2kpq h GLN 81 N 0.32 1.19 -0.00 0.04 4.15 -1.59 -1.58 115.11 117.63 2kpq h GLN 81 Ca 0.06 -0.18 0.00 0.00 0.77 0.00 0.00 58.65 59.30 2kpq h GLN 81 Cb 0.47 -0.21 0.00 0.00 0.21 0.00 0.00 27.48 27.95 2kpq h GLN 81 CO 0.03 0.92 -0.21 0.00 -1.93 0.00 0.00 178.83 177.64 2kpq n ALA 82 N -2.41 2.91 -2.05 3.38 0.00 -1.07 -4.91 120.51 116.36 2kpq n ALA 82 Ca 0.08 -0.25 -0.20 0.00 0.00 0.00 0.00 53.44 53.07 2kpq n ALA 82 Cb 0.15 -1.29 -0.04 0.00 0.00 0.00 0.00 19.45 18.26 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 -1.28 -0.55 0.04 0.00 8.25 -0.59 -4.85 115.22 116.23 2kpq n HIS 83 Ca 0.09 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.50 2kpq n HIS 83 Cb 0.32 -3.61 0.12 0.00 1.12 0.00 0.00 29.99 27.94 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 -1.41 3.57 -0.41 0.00 1.43 -1.26 -2.33 118.68 118.27 2kpq s LEU 85 Ca 0.26 1.75 0.03 0.00 -1.03 0.00 0.00 54.13 55.13 2kpq s LEU 85 Cb 0.21 -4.53 0.11 0.00 0.03 0.00 0.00 46.19 42.02 2kpq s LEU 85 CO 0.06 -0.94 0.15 -0.32 0.23 0.00 0.00 176.35 175.53 2kpq s MET 86 N -3.99 1.55 0.33 1.70 1.75 -1.25 -4.38 119.30 115.00 2kpq s MET 86 Ca 0.62 -2.07 0.00 0.00 -1.25 0.00 0.00 55.69 52.99 2kpq s MET 86 Cb -0.14 -3.01 0.00 0.00 2.84 0.00 0.00 34.83 34.52 2kpq s MET 86 CO 0.33 -1.03 0.00 -1.91 -0.65 0.00 0.00 175.02 171.76 2kpq n GLU 87 N 3.83 0.00 -3.74 4.11 2.13 -1.26 -4.94 120.64 120.77 2kpq n GLU 87 Ca 0.04 0.00 -0.37 0.00 0.66 0.00 0.00 57.16 57.49 2kpq n GLU 87 Cb 0.38 0.00 -0.06 0.00 0.27 0.00 0.00 31.44 32.03 2kpq n GLU 87 CO 0.00 0.00 0.00 0.34 -0.41 0.00 0.00 177.13 177.06 2kpq s ASP 88 N -1.79 6.54 -0.07 4.31 2.15 -1.26 -5.01 116.67 121.53 2kpq s ASP 88 Ca 0.00 0.65 -0.23 0.00 0.43 0.00 0.00 52.55 53.40 2kpq s ASP 88 Cb 0.00 -2.13 -0.18 0.00 -0.30 0.00 0.00 42.92 40.30 2kpq s ASP 88 CO 0.00 0.37 0.85 0.11 -0.17 0.00 0.00 175.17 176.33 2kpq h LYS 89 N 4.80 -0.09 0.00 4.34 1.57 -1.99 -3.46 116.57 121.73 2kpq h LYS 89 Ca -0.53 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.25 2kpq h LYS 89 Cb 1.22 0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.56 2kpq h LYS 89 CO 0.60 0.47 0.00 0.00 -0.57 0.00 0.00 179.45 179.95 2kpq n ALA 90 N -2.55 0.00 -1.85 3.86 0.00 -1.26 -5.04 120.51 113.67 2kpq n ALA 90 Ca -0.08 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.41 2kpq n ALA 90 Cb 0.30 0.00 0.12 0.00 0.00 0.00 0.00 19.45 19.87 2kpq n ALA 90 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 2kpq n GLU 91 N 0.00 0.89 -2.28 0.00 1.02 -1.26 -5.01 120.64 114.00 2kpq n GLU 91 Ca 0.00 -2.57 -0.43 0.00 -0.02 0.00 0.00 57.16 54.14 2kpq n GLU 91 Cb 0.00 -0.98 -0.02 0.00 -0.02 0.00 0.00 31.44 30.41 2kpq n GLU 91 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2kpq s ALA 92 N -1.86 3.34 -1.83 0.62 0.00 -1.26 -4.88 121.76 115.90 2kpq s ALA 92 Ca 0.32 0.29 0.00 0.00 0.00 0.00 0.00 51.96 52.57 2kpq s ALA 92 Cb 0.33 -3.80 0.00 0.00 0.00 0.00 0.00 23.12 19.65 2kpq s ALA 92 CO -0.08 -1.82 0.72 -0.35 0.00 0.00 0.00 175.76 174.23 2kpq n PRO 93 N 7.43 0.79 0.04 0.00 -0.04 -1.26 -3.22 135.00 138.75 2kpq n PRO 93 Ca 0.16 0.00 -0.21 0.00 -0.04 0.00 0.00 63.50 63.42 2kpq n PRO 93 Cb 0.46 -1.07 -0.14 0.00 -0.04 0.00 0.00 33.50 32.70 2kpq n PRO 93 CO 0.00 0.00 0.00 -0.97 -0.04 0.00 0.00 175.50 174.49 2kpq h ASN 94 N 0.04 0.47 -3.51 3.54 -0.73 -2.03 -3.43 115.58 109.92 2kpq h ASN 94 Ca 0.00 -0.92 -0.66 0.00 1.87 0.00 0.00 56.30 56.60 2kpq h ASN 94 Cb 0.07 -0.15 -0.36 0.00 0.27 0.00 0.00 38.32 38.14 2kpq h ASN 94 CO 0.00 1.49 -0.82 0.42 -0.37 0.00 0.00 177.43 178.15 2kpq s THR 95 N -2.46 1.99 0.05 -3.57 -4.23 -1.20 -5.11 115.64 101.12 2kpq s THR 95 Ca -0.15 -1.26 0.07 0.00 -1.18 0.00 0.00 61.69 59.16 2kpq s THR 95 Cb 0.02 -2.00 -0.02 0.00 1.34 0.00 0.00 72.50 71.83 2kpq s THR 95 CO 0.82 0.19 -0.19 -0.63 -0.54 0.00 0.00 174.62 174.26 2kpq s ILE 96 N 1.24 1.55 0.30 2.99 1.01 -1.26 -4.86 121.20 122.17 2kpq s ILE 96 Ca -0.03 -1.18 0.05 0.00 0.00 0.00 0.00 60.65 59.49 2kpq s ILE 96 Cb -0.17 -1.36 0.30 0.00 0.01 0.00 0.00 42.46 41.24 2kpq s ILE 96 CO -0.08 0.14 1.81 0.00 0.00 0.00 0.00 174.94 176.82 2kpq h ALA 97 N 4.83 1.65 -1.88 9.38 0.00 -1.99 -3.30 119.26 127.95 2kpq h ALA 97 Ca -0.42 0.05 -0.63 0.00 0.00 0.00 0.00 54.91 53.91 2kpq h ALA 97 Cb 1.17 -0.14 -0.13 0.00 0.00 0.00 0.00 17.79 18.68 2kpq h ALA 97 CO 0.44 0.05 0.45 -1.12 0.00 0.00 0.00 179.25 179.07 2kpq s SER 98 N -5.58 6.32 0.11 0.00 0.01 -1.26 -4.94 113.70 108.36 2kpq s SER 98 Ca -0.11 -0.45 -0.16 0.00 1.31 0.00 0.00 55.95 56.53 2kpq s SER 98 Cb 0.23 -2.40 -0.04 0.00 0.21 0.00 0.00 66.02 64.02 2kpq s SER 98 CO 0.80 -1.14 1.55 1.23 0.41 0.00 0.00 173.24 176.09 2kpq h GLY 99 N 10.67 0.67 0.00 3.44 0.00 -2.02 -3.52 103.07 112.31 2kpq h GLY 99 Ca -0.26 -0.49 0.00 0.00 0.00 0.00 0.00 47.33 46.57 2kpq h GLY 99 CO 1.06 0.45 0.00 1.44 0.00 0.00 0.00 176.54 179.49