#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 0.06 -4.72 0.03 3.07 -2.12 -3.44 114.58 107.46 2kpq h GLU 2 Ca 0.00 -0.10 -0.64 0.00 -0.50 0.00 0.00 59.36 58.12 2kpq h GLU 2 Cb 0.00 0.04 -0.37 0.00 -0.84 0.00 0.00 28.75 27.58 2kpq h GLU 2 CO 0.00 0.73 -0.81 0.08 -1.40 0.00 0.00 179.01 177.60 2kpq s VAL 3 N -2.61 1.85 -0.11 3.13 1.01 -1.26 -5.01 120.40 117.39 2kpq s VAL 3 Ca -0.06 -1.19 -0.10 0.00 0.00 0.00 0.00 61.98 60.62 2kpq s VAL 3 Cb 0.08 -1.91 -0.09 0.00 0.00 0.00 0.00 36.38 34.47 2kpq s VAL 3 CO 0.82 0.15 0.26 1.56 0.00 0.00 0.00 175.10 177.89 2kpq h GLN 4 N 7.91 0.00 -5.40 2.72 4.20 -2.08 -3.44 115.11 119.02 2kpq h GLN 4 Ca -0.27 0.00 -0.65 0.00 0.06 0.00 0.00 58.65 57.78 2kpq h GLN 4 Cb 1.09 0.00 -0.15 0.00 0.30 0.00 0.00 27.48 28.71 2kpq h GLN 4 CO 0.49 0.35 0.12 -1.12 -0.67 0.00 0.00 178.83 178.00 2kpq s SER 5 N -5.79 6.32 -0.91 1.46 0.01 -1.26 -5.00 113.70 108.54 2kpq s SER 5 Ca -0.07 -0.34 -0.20 0.00 1.31 0.00 0.00 55.95 56.65 2kpq s SER 5 Cb -0.01 -2.32 0.11 0.00 0.21 0.00 0.00 66.02 64.01 2kpq s SER 5 CO 0.24 -0.77 1.16 -0.04 0.41 0.00 0.00 173.24 174.23 2kpq s MET 6 N 2.81 3.53 0.01 12.44 -1.94 -1.26 -5.01 119.30 129.88 2kpq s MET 6 Ca 0.22 -1.52 -0.19 0.00 -1.71 0.00 0.00 55.69 52.50 2kpq s MET 6 Cb -0.14 -4.89 -0.06 0.00 2.01 0.00 0.00 34.83 31.75 2kpq s MET 6 CO 0.19 -1.85 0.55 -1.17 -0.01 0.00 0.00 175.02 172.72 2kpq s LEU 7 N 3.28 4.45 -0.01 -0.03 2.96 -1.26 -5.02 118.68 123.05 2kpq s LEU 7 Ca 0.33 1.14 -0.17 0.00 -0.22 0.00 0.00 54.13 55.21 2kpq s LEU 7 Cb -0.06 -2.84 -0.09 0.00 0.50 0.00 0.00 46.19 43.70 2kpq s LEU 7 CO -0.07 0.19 0.82 -0.07 -1.32 0.00 0.00 176.35 175.90 2kpq h LEU 8 N 5.22 -0.52 -7.21 -0.68 3.38 -1.95 -3.43 115.31 110.12 2kpq h LEU 8 Ca -0.47 0.02 -0.51 0.00 0.09 0.00 0.00 57.88 57.00 2kpq h LEU 8 Cb 1.21 0.13 -0.40 0.00 0.09 0.00 0.00 40.66 41.69 2kpq h LEU 8 CO 0.67 -0.20 -0.76 0.21 0.09 0.00 0.00 178.44 178.45 2kpq s ASN 9 N -4.20 2.94 -0.98 -0.43 2.47 -1.26 -5.07 114.94 108.41 2kpq s ASN 9 Ca -0.09 -0.87 -0.23 0.00 0.42 0.00 0.00 52.86 52.09 2kpq s ASN 9 Cb 0.01 -0.55 0.05 0.00 -1.45 0.00 0.00 41.25 39.31 2kpq s ASN 9 CO 0.27 -0.33 1.41 1.51 -3.72 0.00 0.00 177.10 176.24 2kpq s ASP 10 N 1.89 6.48 -0.40 -4.21 -4.77 -1.26 -4.79 116.67 109.61 2kpq s ASP 10 Ca 0.01 -1.40 -0.22 0.00 -3.30 0.00 0.00 52.55 47.64 2kpq s ASP 10 Cb -0.17 -2.56 0.01 0.00 -1.09 0.00 0.00 42.92 39.12 2kpq s ASP 10 CO -0.11 -1.51 0.70 -0.69 0.70 0.00 0.00 175.17 174.27 2kpq s VAL 11 N 4.87 4.79 0.23 2.11 1.01 -1.26 -5.03 120.40 127.12 2kpq s VAL 11 Ca 0.44 0.49 0.05 0.00 0.00 0.00 0.00 61.98 62.96 2kpq s VAL 11 Cb -0.01 -4.19 -0.03 0.00 0.00 0.00 0.00 36.38 32.15 2kpq s VAL 11 CO -0.08 -0.49 0.33 -0.54 0.00 0.00 0.00 175.10 174.32 2kpq s LYS 12 N 2.94 3.37 0.40 2.72 1.02 -1.26 -1.27 119.74 127.65 2kpq s LYS 12 Ca 0.26 -0.78 -0.03 0.00 0.02 0.00 0.00 55.97 55.45 2kpq s LYS 12 Cb -0.14 -2.86 0.08 0.00 -0.52 0.00 0.00 37.83 34.40 2kpq s LYS 12 CO 0.18 0.44 0.54 0.91 -0.92 0.00 0.00 175.35 176.50 2kpq n TRP 13 N -1.25 -3.47 0.22 3.18 8.01 0.04 -4.83 117.44 119.34 2kpq n TRP 13 Ca -0.09 -0.75 -0.10 0.00 -1.31 0.00 0.00 57.50 55.26 2kpq n TRP 13 Cb 0.57 -0.41 -0.05 0.00 -2.01 0.00 0.00 31.31 29.41 2kpq n TRP 13 CO 0.00 0.00 0.00 0.93 -1.01 0.00 0.00 177.69 177.61 2kpq h GLU 14 N 0.00 -0.57 0.00 -0.99 5.08 -1.93 -3.47 114.58 112.70 2kpq h GLU 14 Ca -0.18 0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.22 2kpq h GLU 14 Cb 0.59 0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.97 2kpq h GLU 14 CO 0.16 -0.38 0.00 1.17 -1.00 0.00 0.00 179.01 178.96 2kpq n LYS 15 N -3.76 0.00 -2.50 2.33 4.81 -1.26 -5.07 118.16 112.70 2kpq n LYS 15 Ca -0.07 0.00 -0.43 0.00 -0.87 0.00 0.00 58.31 56.94 2kpq n LYS 15 Cb 0.24 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.29 2kpq n LYS 15 CO 0.00 0.00 0.00 -0.35 1.17 0.00 0.00 177.40 178.22 2kpq n PRO 16 N 0.00 3.17 -3.83 1.64 -0.04 -1.26 -4.69 135.00 129.99 2kpq n PRO 16 Ca 0.00 -3.23 -0.32 0.00 -0.04 0.00 0.00 63.50 59.91 2kpq n PRO 16 Cb 0.00 -3.47 -0.11 0.00 -0.04 0.00 0.00 33.50 29.88 2kpq n PRO 16 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2kpq s VAL 17 N 4.05 3.21 -0.37 0.52 1.01 -1.26 -5.04 120.40 122.52 2kpq s VAL 17 Ca 0.53 -3.47 -0.12 0.00 0.00 0.00 0.00 61.98 58.92 2kpq s VAL 17 Cb 0.05 -3.12 0.02 0.00 0.00 0.00 0.00 36.38 33.33 2kpq s VAL 17 CO 0.06 -0.90 0.22 0.42 0.00 0.00 0.00 175.10 174.90 2kpq s THR 18 N -0.59 4.72 -0.13 3.92 -4.23 -1.25 -0.31 115.64 117.77 2kpq s THR 18 Ca 0.20 -0.75 -0.06 0.00 -1.18 0.00 0.00 61.69 59.89 2kpq s THR 18 Cb -0.18 -3.60 -0.04 0.00 1.34 0.00 0.00 72.50 70.02 2kpq s THR 18 CO -0.06 -0.20 0.10 -0.51 -0.54 0.00 0.00 174.62 173.40 2kpq s ILE 19 N 1.59 5.12 -0.04 2.99 2.07 0.21 -4.65 121.20 128.49 2kpq s ILE 19 Ca 0.03 0.07 0.06 0.00 -1.41 0.00 0.00 60.65 59.40 2kpq s ILE 19 Cb -0.19 -3.23 -0.02 0.00 0.13 0.00 0.00 42.46 39.15 2kpq s ILE 19 CO 0.07 0.58 -0.22 -0.55 -1.91 0.00 0.00 174.94 172.91 2kpq s SER 20 N -0.69 3.33 0.43 4.50 0.15 -1.25 -0.63 113.70 119.54 2kpq s SER 20 Ca 0.12 -0.40 0.06 0.00 0.70 0.00 0.00 55.95 56.43 2kpq s SER 20 Cb -0.12 -0.62 -0.06 0.00 -1.71 0.00 0.00 66.02 63.52 2kpq s SER 20 CO 0.03 0.31 0.07 -0.76 1.20 0.00 0.00 173.24 174.08 2kpq s LEU 21 N -0.52 2.84 0.29 3.45 1.02 -1.24 -4.64 118.68 119.88 2kpq s LEU 21 Ca 0.07 -1.34 0.23 0.00 0.02 0.00 0.00 54.13 53.11 2kpq s LEU 21 Cb -0.11 -1.02 1.06 0.00 0.02 0.00 0.00 46.19 46.14 2kpq s LEU 21 CO 0.01 -0.57 1.71 0.00 0.02 0.00 0.00 176.35 177.52 2kpq n GLN 22 N -1.12 0.18 0.00 1.70 6.02 -1.26 -1.16 117.38 121.74 2kpq n GLN 22 Ca -0.06 0.50 0.14 0.00 -0.01 0.00 0.00 57.00 57.57 2kpq n GLN 22 Cb 0.66 -1.91 0.82 0.00 1.02 0.00 0.00 30.24 30.83 2kpq n GLN 22 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 177.06 176.14 2kpq n ASN 23 N -2.27 0.00 -2.48 1.08 4.13 -1.26 -4.91 115.26 109.55 2kpq n ASN 23 Ca 0.01 -0.63 -0.11 0.00 1.68 0.00 0.00 54.58 55.53 2kpq n ASN 23 Cb 0.17 -0.10 0.05 0.00 -1.54 0.00 0.00 39.78 38.36 2kpq n ASN 23 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2kpq n GLY 24 N 0.94 -0.04 2.56 7.41 0.00 -0.31 -5.03 105.19 110.73 2kpq n GLY 24 Ca 0.19 -0.12 -0.29 0.00 0.00 0.00 0.00 46.02 45.80 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 -3.22 0.72 -0.31 4.61 0.00 -1.26 -4.97 121.76 117.33 2kpq s ALA 25 Ca 0.04 -1.13 -0.29 0.00 0.00 0.00 0.00 51.96 50.58 2kpq s ALA 25 Cb -0.02 -1.40 0.02 0.00 0.00 0.00 0.00 23.12 21.72 2kpq s ALA 25 CO 0.45 -1.63 1.08 -2.14 0.00 0.00 0.00 175.76 173.51 2kpq s PRO 26 N 2.05 4.08 0.00 0.00 0.02 -1.25 -3.63 135.00 136.27 2kpq s PRO 26 Ca 0.09 1.11 0.05 0.00 0.02 0.00 0.00 61.00 62.26 2kpq s PRO 26 Cb -0.16 -3.73 -0.03 0.00 0.02 0.00 0.00 34.50 30.60 2kpq s PRO 26 CO -0.35 -0.88 -0.12 1.03 -0.33 0.00 0.00 177.00 176.35 2kpq s ARG 27 N 3.62 2.37 -0.33 5.54 0.52 0.20 -4.87 118.95 126.00 2kpq s ARG 27 Ca 0.45 -0.81 -0.14 0.00 -0.52 0.00 0.00 55.73 54.71 2kpq s ARG 27 Cb -0.13 -2.36 -0.02 0.00 0.52 0.00 0.00 34.95 32.96 2kpq s ARG 27 CO 0.14 0.59 0.32 0.42 0.02 0.00 0.00 175.30 176.79 2kpq s ILE 28 N -0.91 5.21 0.01 1.52 1.01 -1.25 -0.62 121.20 126.17 2kpq s ILE 28 Ca 0.15 0.06 -0.25 0.00 0.00 0.00 0.00 60.65 60.61 2kpq s ILE 28 Cb -0.11 -3.76 -0.05 0.00 0.01 0.00 0.00 42.46 38.56 2kpq s ILE 28 CO 0.05 -0.01 0.76 -0.36 0.00 0.00 0.00 174.94 175.38 2kpq s PHE 29 N 1.94 3.69 0.00 3.97 0.08 0.57 -4.95 117.98 123.28 2kpq s PHE 29 Ca 0.10 1.43 0.00 0.00 0.12 0.00 0.00 56.93 58.58 2kpq s PHE 29 Cb -0.17 -2.84 -0.26 0.00 -0.57 0.00 0.00 43.02 39.19 2kpq s PHE 29 CO 0.11 0.20 0.85 -0.91 -0.10 0.00 0.00 175.22 175.37 2kpq h ASN 30 N 6.04 0.29 -5.80 1.36 2.35 -1.89 -3.37 115.58 114.56 2kpq h ASN 30 Ca -0.43 -0.43 -0.41 0.00 -0.55 0.00 0.00 56.30 54.48 2kpq h ASN 30 Cb 1.20 -0.10 -0.12 0.00 0.05 0.00 0.00 38.32 39.36 2kpq h ASN 30 CO 0.72 1.36 -0.41 -0.83 -1.65 0.00 0.00 177.43 176.62 2kpq s GLY 31 N -4.99 2.09 0.32 2.83 0.00 -1.26 -0.78 107.32 105.54 2kpq s GLY 31 Ca -0.08 -1.92 0.17 0.00 0.00 0.00 0.00 44.72 42.89 2kpq s GLY 31 CO 0.84 -1.34 1.53 -2.08 0.00 0.00 0.00 173.10 172.05 2kpq h VAL 32 N 2.14 0.75 -0.33 1.40 2.07 -1.50 -3.20 116.25 117.58 2kpq h VAL 32 Ca -0.26 -1.92 -0.08 0.00 0.82 0.00 0.00 66.70 65.25 2kpq h VAL 32 Cb 1.23 2.27 -0.01 0.00 -1.52 0.00 0.00 31.29 33.26 2kpq h VAL 32 CO 0.37 0.41 -0.12 0.22 0.02 0.00 0.00 177.57 178.47 2kpq h TYR 33 N 0.00 0.76 -0.84 1.57 3.20 -1.90 -0.48 116.97 119.28 2kpq h TYR 33 Ca -0.00 -0.17 0.02 0.00 3.14 0.00 0.00 58.73 61.71 2kpq h TYR 33 Cb 1.23 -0.18 -0.04 0.00 1.54 0.00 0.00 36.73 39.28 2kpq h TYR 33 CO 0.00 0.85 0.55 0.93 -1.64 0.00 0.00 178.16 178.86 2kpq h GLU 34 N 0.44 1.06 0.07 1.82 5.08 -1.94 0.30 114.58 121.40 2kpq h GLU 34 Ca 0.08 -0.06 -0.00 0.00 -1.00 0.00 0.00 59.36 58.37 2kpq h GLU 34 Cb 0.63 -0.24 0.00 0.00 0.50 0.00 0.00 28.75 29.64 2kpq h GLU 34 CO 0.04 0.70 -0.03 0.00 -1.00 0.00 0.00 179.01 178.72 2kpq h ALA 35 N 1.49 -0.09 -0.46 3.43 0.00 -1.46 -0.17 119.26 122.00 2kpq h ALA 35 Ca 0.32 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.10 2kpq h ALA 35 Cb -0.05 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 2kpq h ALA 35 CO -0.08 -0.46 0.19 0.35 0.00 0.00 0.00 179.25 179.25 2kpq h PHE 36 N -0.27 0.69 -0.77 0.00 3.57 -0.66 -1.16 116.94 118.35 2kpq h PHE 36 Ca -0.01 -0.05 -0.01 0.00 3.53 0.00 0.00 57.97 61.43 2kpq h PHE 36 Cb 0.23 -0.21 -0.04 0.00 2.79 0.00 0.00 35.95 38.72 2kpq h PHE 36 CO -0.02 0.58 0.44 0.22 -2.23 0.00 0.00 178.31 177.31 2kpq h ASP 37 N 0.60 0.95 -0.26 0.41 3.58 -0.38 0.03 116.42 121.36 2kpq h ASP 37 Ca 0.16 -0.09 -0.01 0.00 0.42 0.00 0.00 57.03 57.51 2kpq h ASP 37 Cb 0.17 -0.24 -0.01 0.00 1.72 0.00 0.00 39.33 40.97 2kpq h ASP 37 CO -0.01 0.76 0.14 0.15 -2.88 0.00 0.00 179.24 177.39 2kpq h PHE 38 N 1.06 0.35 -0.24 0.28 3.57 -0.74 0.20 116.94 121.42 2kpq h PHE 38 Ca 0.27 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.76 2kpq h PHE 38 Cb 0.01 -0.11 -0.01 0.00 2.79 0.00 0.00 35.95 38.62 2kpq h PHE 38 CO -0.00 0.30 0.15 -0.07 -2.23 0.00 0.00 178.31 176.47 2kpq h LEU 39 N 0.30 0.29 -0.63 0.59 3.38 -0.78 0.65 115.31 119.11 2kpq h LEU 39 Ca 0.09 -0.03 -0.12 0.00 0.09 0.00 0.00 57.88 57.91 2kpq h LEU 39 Cb 0.07 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 2kpq h LEU 39 CO -0.01 0.23 -0.20 -0.61 0.09 0.00 0.00 178.44 177.94 2kpq h GLN 40 N 0.32 0.87 0.54 1.13 4.15 -0.87 -2.95 115.11 118.30 2kpq h GLN 40 Ca 0.09 -0.35 -0.03 0.00 0.77 0.00 0.00 58.65 59.14 2kpq h GLN 40 Cb -0.01 -0.04 0.01 0.00 0.21 0.00 0.00 27.48 27.64 2kpq h GLN 40 CO -0.02 0.99 -0.26 0.45 -1.93 0.00 0.00 178.83 178.06 2kpq h HIS 41 N 0.76 -0.67 -1.20 3.99 3.86 -0.34 -3.44 115.15 118.12 2kpq h HIS 41 Ca 0.11 -0.02 -0.16 0.00 -1.16 0.00 0.00 60.37 59.14 2kpq h HIS 41 Cb 0.73 0.22 -0.20 0.00 1.06 0.00 0.00 27.41 29.22 2kpq h HIS 41 CO 0.04 -0.42 -0.52 -2.00 0.86 0.00 0.00 177.93 175.89 2kpq s GLU 42 N -3.97 0.90 -0.39 2.45 2.12 0.20 -5.08 118.70 114.92 2kpq s GLU 42 Ca -0.11 -0.73 -0.14 0.00 0.36 0.00 0.00 54.97 54.35 2kpq s GLU 42 Cb 0.01 -0.14 0.02 0.00 0.26 0.00 0.00 34.13 34.27 2kpq s GLU 42 CO 0.32 -1.25 0.27 -0.46 -0.54 0.00 0.00 175.26 173.59 2kpq s TRP 43 N 1.34 3.24 0.00 5.30 -0.11 -1.11 -4.73 118.94 122.86 2kpq s TRP 43 Ca 0.22 -0.62 0.00 0.00 1.22 0.00 0.00 56.10 56.92 2kpq s TRP 43 Cb -0.04 -2.54 0.00 0.00 -1.50 0.00 0.00 33.47 29.39 2kpq s TRP 43 CO -0.06 -0.57 0.87 -0.35 -4.62 0.00 0.00 176.95 172.22 2kpq n PRO 44 N 5.11 0.71 -3.75 5.86 -0.04 -1.26 -4.63 135.00 136.99 2kpq n PRO 44 Ca -0.11 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.22 2kpq n PRO 44 Cb 0.47 -1.15 -0.13 0.00 -0.04 0.00 0.00 33.50 32.65 2kpq n PRO 44 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kpq s ALA 45 N 0.36 -0.47 0.08 0.55 0.00 -1.26 -4.98 121.76 116.04 2kpq s ALA 45 Ca 0.00 0.80 0.01 0.00 0.00 0.00 0.00 51.96 52.78 2kpq s ALA 45 Cb 0.00 -0.51 -0.04 0.00 0.00 0.00 0.00 23.12 22.58 2kpq s ALA 45 CO 0.00 -0.16 -0.06 1.03 0.00 0.00 0.00 175.76 176.57 2kpq s ARG 46 N 0.92 0.72 0.00 0.00 0.52 -1.26 -5.00 118.95 114.85 2kpq s ARG 46 Ca -0.07 -1.17 0.00 0.00 -0.52 0.00 0.00 55.73 53.97 2kpq s ARG 46 Cb -0.08 -0.16 0.00 0.00 0.52 0.00 0.00 34.95 35.23 2kpq s ARG 46 CO -0.05 -0.02 0.00 0.41 0.02 0.00 0.00 175.30 175.66 2kpq n GLY 47 N 0.35 -1.55 0.00 -3.53 0.00 -1.26 -5.06 105.19 94.14 2kpq n GLY 47 Ca -0.15 0.74 0.00 0.00 0.00 0.00 0.00 46.02 46.61 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 0.00 0.08 1.61 2.03 -1.26 -5.00 116.55 114.01 2kpq n ASP 48 Ca 0.00 0.00 -0.08 0.00 0.52 0.00 0.00 54.79 55.23 2kpq n ASP 48 Cb 0.00 0.00 -0.07 0.00 -0.72 0.00 0.00 41.12 40.33 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 0.08 -0.11 -0.67 3.08 -2.01 -2.66 114.38 112.10 2kpq h ARG 49 Ca 0.00 -0.12 -0.02 0.00 0.07 0.00 0.00 59.98 59.92 2kpq h ARG 49 Cb 0.00 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.08 2kpq h ARG 49 CO 0.00 0.98 -0.02 0.00 -1.07 0.00 0.00 179.97 179.86 2kpq h ALA 50 N 0.98 1.78 0.13 0.04 0.00 -1.96 0.37 119.26 120.58 2kpq h ALA 50 Ca -0.04 -0.08 -0.24 0.00 0.00 0.00 0.00 54.91 54.55 2kpq h ALA 50 Cb 1.66 -0.05 0.03 0.00 0.00 0.00 0.00 17.79 19.43 2kpq h ALA 50 CO 0.14 0.17 -1.03 1.25 0.00 0.00 0.00 179.25 179.78 2kpq h HIS 51 N 0.15 0.80 -0.13 0.00 -0.00 -1.89 -3.01 115.15 111.08 2kpq h HIS 51 Ca 0.04 -0.52 -0.00 0.00 -0.00 0.00 0.00 60.37 59.88 2kpq h HIS 51 Cb 0.14 -0.05 -0.01 0.00 -0.00 0.00 0.00 27.41 27.49 2kpq h HIS 51 CO 0.00 1.38 0.07 0.93 -0.00 0.00 0.00 177.93 180.31 2kpq h GLU 52 N -0.01 0.17 -0.67 5.26 5.08 -1.04 -2.75 114.58 120.63 2kpq h GLU 52 Ca -0.17 -0.02 0.05 0.00 -1.00 0.00 0.00 59.36 58.23 2kpq h GLU 52 Cb 1.76 -0.03 -0.05 0.00 0.50 0.00 0.00 28.75 30.93 2kpq h GLU 52 CO 0.20 0.18 0.39 1.96 -1.00 0.00 0.00 179.01 180.74 2kpq h GLN 53 N 0.12 0.71 -0.64 2.33 4.20 -0.40 -0.24 115.11 121.18 2kpq h GLN 53 Ca 0.04 -0.04 0.07 0.00 0.06 0.00 0.00 58.65 58.78 2kpq h GLN 53 Cb 0.06 -0.16 -0.06 0.00 0.30 0.00 0.00 27.48 27.61 2kpq h GLN 53 CO -0.01 0.47 0.32 0.00 -0.67 0.00 0.00 178.83 178.94 2kpq h ALA 54 N 1.33 0.86 -0.51 3.87 0.00 -1.37 0.32 119.26 123.74 2kpq h ALA 54 Ca 0.29 0.04 -0.10 0.00 0.00 0.00 0.00 54.91 55.14 2kpq h ALA 54 Cb 0.13 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 2kpq h ALA 54 CO -0.16 -0.05 -0.06 -0.07 0.00 0.00 0.00 179.25 178.92 2kpq h LEU 55 N 0.58 0.94 -0.20 0.00 3.38 -1.07 -2.66 115.31 116.29 2kpq h LEU 55 Ca 0.30 -0.33 -0.03 0.00 0.09 0.00 0.00 57.88 57.91 2kpq h LEU 55 Cb 0.27 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 2kpq h LEU 55 CO -0.23 1.05 0.00 0.03 0.09 0.00 0.00 178.44 179.39 2kpq h ARG 56 N 0.81 0.34 -0.93 1.13 3.08 -0.20 -2.40 114.38 116.22 2kpq h ARG 56 Ca 0.14 -0.11 0.04 0.00 0.07 0.00 0.00 59.98 60.12 2kpq h ARG 56 Cb 0.60 -0.03 -0.05 0.00 0.08 0.00 0.00 29.97 30.57 2kpq h ARG 56 CO 0.04 0.54 0.60 -0.07 -1.07 0.00 0.00 179.97 180.01 2kpq h LEU 57 N 0.10 1.00 -0.14 3.04 3.38 -0.40 0.44 115.31 122.73 2kpq h LEU 57 Ca 0.06 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 2kpq h LEU 57 Cb 0.38 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 2kpq h LEU 57 CO 0.01 0.69 0.02 0.00 0.09 0.00 0.00 178.44 179.24 2kpq h ARG 59 N -0.00 0.21 -0.45 0.00 3.08 -1.10 -2.27 114.38 113.84 2kpq h ARG 59 Ca 0.04 -0.12 -0.03 0.00 0.07 0.00 0.00 59.98 59.94 2kpq h ARG 59 Cb 0.32 0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.36 2kpq h ARG 59 CO 0.00 0.68 0.17 0.00 -1.07 0.00 0.00 179.97 179.76 2kpq h ALA 60 N 1.30 0.59 -0.44 0.04 0.00 -0.86 -2.65 119.26 117.24 2kpq h ALA 60 Ca 0.00 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.73 2kpq h ALA 60 Cb 0.98 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.57 2kpq h ALA 60 CO 0.08 0.20 0.14 0.77 0.00 0.00 0.00 179.25 180.44 2kpq h SER 61 N 0.59 0.58 0.71 0.00 0.02 -1.11 -0.65 113.55 113.69 2kpq h SER 61 Ca 0.15 -0.08 0.00 0.00 -0.84 0.00 0.00 61.79 61.02 2kpq h SER 61 Cb 0.21 -0.15 0.00 0.00 0.14 0.00 0.00 62.40 62.60 2kpq h SER 61 CO -0.01 0.56 0.00 -0.07 -1.14 0.00 0.00 176.83 176.17 2kpq h LEU 62 N 0.63 0.00 -0.30 5.07 3.38 -1.06 -1.23 115.31 121.79 2kpq h LEU 62 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 2kpq h LEU 62 Cb 0.19 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.94 2kpq h LEU 62 CO -0.01 0.00 -0.73 0.23 0.09 0.00 0.00 178.44 178.02 2kpq n MET 63 N -2.66 0.38 -0.18 1.13 2.81 -0.60 -4.38 117.12 113.62 2kpq n MET 63 Ca 0.01 -0.30 0.00 0.00 -1.81 0.00 0.00 57.70 55.60 2kpq n MET 63 Cb 0.23 -1.49 0.00 0.00 -0.71 0.00 0.00 33.22 31.24 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 1.47 0.82 0.19 3.03 0.00 -0.47 -4.96 105.19 105.28 2kpq n GLY 64 Ca 0.06 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.11 2kpq n GLY 64 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 2kpq h ASP 65 N 0.00 0.01 -3.87 1.61 5.19 -1.35 -3.42 116.42 114.59 2kpq h ASP 65 Ca 0.00 -0.00 -0.66 0.00 -0.62 0.00 0.00 57.03 55.75 2kpq h ASP 65 Cb 0.00 -0.00 -0.32 0.00 0.18 0.00 0.00 39.33 39.19 2kpq h ASP 65 CO 0.00 0.36 -0.87 -0.69 -3.12 0.00 0.00 179.24 174.92 2kpq s VAL 66 N -4.24 1.90 -0.80 -1.35 1.01 -1.25 -4.94 120.40 110.73 2kpq s VAL 66 Ca -0.03 -0.97 0.01 0.00 0.00 0.00 0.00 61.98 60.99 2kpq s VAL 66 Cb 0.15 -1.62 0.05 0.00 0.00 0.00 0.00 36.38 34.96 2kpq s VAL 66 CO 0.72 0.53 0.66 0.00 0.00 0.00 0.00 175.10 177.02 2kpq n ALA 67 N 3.10 2.61 0.00 5.51 0.00 -1.26 -4.71 120.51 125.76 2kpq n ALA 67 Ca -0.18 -0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.12 2kpq n ALA 67 Cb 0.52 -1.01 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 0.10 2.04 0.39 0.00 0.00 -1.26 -4.81 105.19 101.65 2kpq n GLY 68 Ca 0.02 -0.36 -0.14 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.76 -0.77 1.61 5.08 -2.00 0.10 114.58 117.84 2kpq h GLU 69 Ca 0.00 0.05 0.09 0.00 -1.00 0.00 0.00 59.36 58.50 2kpq h GLU 69 Cb 0.00 0.17 -0.05 0.00 0.50 0.00 0.00 28.75 29.37 2kpq h GLU 69 CO 0.00 -0.51 0.51 0.82 -1.00 0.00 0.00 179.01 178.83 2kpq h ILE 70 N -0.79 0.96 -0.29 3.13 2.04 -1.95 -1.19 117.51 119.42 2kpq h ILE 70 Ca -0.05 -0.25 -0.13 0.00 1.00 0.00 0.00 64.86 65.43 2kpq h ILE 70 Cb 0.68 0.17 -0.01 0.00 -0.74 0.00 0.00 36.82 36.92 2kpq h ILE 70 CO -0.04 0.13 -0.34 0.00 0.00 0.00 0.00 178.15 177.90 2kpq h ALA 71 N 1.60 0.86 -0.14 1.87 0.00 -1.85 -1.70 119.26 119.91 2kpq h ALA 71 Ca 0.35 -0.41 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 2kpq h ALA 71 Cb 0.41 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.07 2kpq h ALA 71 CO -0.13 0.63 -0.01 -0.09 0.00 0.00 0.00 179.25 179.65 2kpq h ARG 72 N 0.53 0.25 -0.27 0.00 2.43 0.44 0.48 114.38 118.24 2kpq h ARG 72 Ca 0.06 -0.08 -0.13 0.00 -0.81 0.00 0.00 59.98 59.01 2kpq h ARG 72 Cb 0.84 -0.02 -0.00 0.00 -0.42 0.00 0.00 29.97 30.37 2kpq h ARG 72 CO 0.07 0.50 -0.34 1.79 -1.51 0.00 0.00 179.97 180.49 2kpq h THR 73 N -0.03 1.30 -0.30 0.20 1.35 -1.49 -2.70 112.91 111.24 2kpq h THR 73 Ca 0.04 -1.52 -0.09 0.00 -0.55 0.00 0.00 66.41 64.29 2kpq h THR 73 Cb 0.40 1.65 -0.02 0.00 -1.73 0.00 0.00 68.15 68.45 2kpq h THR 73 CO 0.01 0.49 -0.18 0.00 -0.25 0.00 0.00 175.52 175.58 2kpq h ALA 74 N 0.68 1.13 -0.40 6.62 0.00 -1.30 -2.23 119.26 123.76 2kpq h ALA 74 Ca 0.03 -0.31 -0.02 0.00 0.00 0.00 0.00 54.91 54.61 2kpq h ALA 74 Cb 0.92 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.56 2kpq h ALA 74 CO 0.08 0.54 0.16 0.35 0.00 0.00 0.00 179.25 180.39 2kpq h PHE 75 N 0.49 0.60 -0.97 0.00 3.04 -0.83 -0.89 116.94 118.37 2kpq h PHE 75 Ca 0.08 -0.04 0.02 0.00 3.98 0.00 0.00 57.97 62.01 2kpq h PHE 75 Cb 0.59 -0.18 -0.05 0.00 2.56 0.00 0.00 35.95 38.87 2kpq h PHE 75 CO 0.02 0.53 0.64 0.28 -2.02 0.00 0.00 178.31 177.76 2kpq h VAL 76 N 0.50 1.22 -0.46 1.41 2.07 -1.23 -0.01 116.25 119.75 2kpq h VAL 76 Ca 0.13 -0.44 -0.05 0.00 0.82 0.00 0.00 66.70 67.16 2kpq h VAL 76 Cb 0.18 -0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 29.75 2kpq h VAL 76 CO -0.01 0.24 0.11 0.00 0.02 0.00 0.00 177.57 177.93 2kpq h ALA 77 N 1.41 0.61 -0.09 1.67 0.00 -0.98 -2.84 119.26 119.04 2kpq h ALA 77 Ca 0.37 -0.20 -0.11 0.00 0.00 0.00 0.00 54.91 54.96 2kpq h ALA 77 Cb -0.10 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.50 2kpq h ALA 77 CO -0.09 0.30 -0.44 0.00 0.00 0.00 0.00 179.25 179.02 2kpq h ALA 78 N 0.98 1.10 0.00 0.00 0.00 -0.72 -2.77 119.26 117.85 2kpq h ALA 78 Ca 0.15 -0.43 0.00 0.00 0.00 0.00 0.00 54.91 54.63 2kpq h ALA 78 Cb 0.33 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.03 2kpq h ALA 78 CO 0.00 0.60 0.00 0.43 0.00 0.00 0.00 179.25 180.29 2kpq n SER 79 N -4.00 0.00 0.08 0.00 7.64 -0.06 -3.13 113.62 114.15 2kpq n SER 79 Ca -0.02 -0.41 0.08 0.00 1.01 0.00 0.00 58.87 59.54 2kpq n SER 79 Cb 0.49 -0.13 0.37 0.00 -1.01 0.00 0.00 64.21 63.94 2kpq n SER 79 CO 0.00 0.00 0.00 -2.11 -3.01 0.00 0.00 175.04 169.92 2kpq n ARG 80 N -1.13 0.10 -0.19 1.43 1.85 -1.04 -1.68 116.66 115.99 2kpq n ARG 80 Ca 0.14 0.45 0.08 0.00 -1.00 0.00 0.00 57.85 57.52 2kpq n ARG 80 Cb 0.12 -1.73 0.38 0.00 -1.05 0.00 0.00 32.46 30.18 2kpq n ARG 80 CO 0.00 0.00 0.00 1.96 -0.01 0.00 0.00 177.63 179.58 2kpq h GLN 81 N 0.00 0.68 0.00 2.89 4.20 -1.80 -0.41 115.11 120.68 2kpq h GLN 81 Ca 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.67 2kpq h GLN 81 Cb 0.18 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 27.81 2kpq h GLN 81 CO 0.00 0.45 0.00 0.00 -0.67 0.00 0.00 178.83 178.61 2kpq h ALA 82 N 1.61 1.00 -4.83 3.87 0.00 -1.62 -3.47 119.26 115.82 2kpq h ALA 82 Ca 0.34 0.00 -0.41 0.00 0.00 0.00 0.00 54.91 54.84 2kpq h ALA 82 Cb 0.40 0.00 0.07 0.00 0.00 0.00 0.00 17.79 18.26 2kpq h ALA 82 CO -0.12 0.00 -0.62 0.72 0.00 0.00 0.00 179.25 179.22 2kpq n HIS 83 N -2.49 -2.16 -3.15 0.00 8.25 -0.16 -4.43 115.22 111.08 2kpq n HIS 83 Ca 0.02 0.63 0.04 0.00 -0.26 0.00 0.00 57.72 58.15 2kpq n HIS 83 Cb 0.29 -4.54 -0.00 0.00 1.12 0.00 0.00 29.99 26.86 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 2.76 2.23 0.35 0.00 1.43 -1.26 -3.92 118.68 120.25 2kpq s LEU 85 Ca 0.12 -1.66 0.09 0.00 -1.03 0.00 0.00 54.13 51.64 2kpq s LEU 85 Cb -0.09 -0.59 0.63 0.00 0.03 0.00 0.00 46.19 46.17 2kpq s LEU 85 CO -0.24 -0.87 1.81 0.24 0.23 0.00 0.00 176.35 177.51 2kpq h MET 86 N 1.44 0.18 -3.06 1.70 2.86 -1.96 -3.09 114.93 113.00 2kpq h MET 86 Ca -0.42 -0.06 -0.79 0.00 -2.06 0.00 0.00 59.70 56.36 2kpq h MET 86 Cb 1.31 -0.01 -0.24 0.00 0.06 0.00 0.00 31.60 32.72 2kpq h MET 86 CO 0.70 0.47 1.23 0.39 1.06 0.00 0.00 176.91 180.77 2kpq n GLU 87 N -4.13 4.26 -3.80 1.72 1.02 -1.26 -4.95 120.64 113.51 2kpq n GLU 87 Ca -0.01 -4.21 -0.14 0.00 -0.02 0.00 0.00 57.16 52.78 2kpq n GLU 87 Cb 0.39 -2.64 -0.15 0.00 -0.02 0.00 0.00 31.44 29.01 2kpq n GLU 87 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 2kpq s ASP 88 N -0.91 0.03 -0.27 1.62 2.15 -1.17 -5.05 116.67 113.07 2kpq s ASP 88 Ca 0.35 0.05 -0.10 0.00 0.43 0.00 0.00 52.55 53.27 2kpq s ASP 88 Cb 0.07 -0.03 -0.05 0.00 -0.30 0.00 0.00 42.92 42.62 2kpq s ASP 88 CO 0.06 -0.09 0.16 -0.54 -0.17 0.00 0.00 175.17 174.59 2kpq s LYS 89 N 0.76 3.91 0.49 4.34 1.02 -1.26 -4.90 119.74 124.10 2kpq s LYS 89 Ca -0.06 -0.34 0.26 0.00 0.02 0.00 0.00 55.97 55.84 2kpq s LYS 89 Cb -0.09 -3.58 1.27 0.00 -0.52 0.00 0.00 37.83 34.91 2kpq s LYS 89 CO -0.02 -0.16 1.99 0.00 -0.92 0.00 0.00 175.35 176.24 2kpq h ALA 90 N 8.26 1.19 -2.45 5.17 0.00 -1.99 -3.43 119.26 126.02 2kpq h ALA 90 Ca -0.36 -0.15 -0.49 0.00 0.00 0.00 0.00 54.91 53.91 2kpq h ALA 90 Cb 1.19 -0.03 0.07 0.00 0.00 0.00 0.00 17.79 19.02 2kpq h ALA 90 CO 0.57 0.20 0.40 -1.21 0.00 0.00 0.00 179.25 179.20 2kpq s GLU 91 N -4.02 3.32 -0.41 0.00 0.41 -1.26 -5.03 118.70 111.73 2kpq s GLU 91 Ca -0.02 1.41 -0.03 0.00 -0.41 0.00 0.00 54.97 55.92 2kpq s GLU 91 Cb 0.12 -2.02 0.11 0.00 -1.78 0.00 0.00 34.13 30.56 2kpq s GLU 91 CO 0.60 -0.83 0.20 0.00 -0.49 0.00 0.00 175.26 174.74 2kpq s ALA 92 N -2.11 3.16 0.52 5.21 0.00 -1.26 -5.09 121.76 122.18 2kpq s ALA 92 Ca 0.68 -2.47 -0.19 0.00 0.00 0.00 0.00 51.96 49.99 2kpq s ALA 92 Cb -0.20 -2.42 -0.07 0.00 0.00 0.00 0.00 23.12 20.43 2kpq s ALA 92 CO 0.31 -1.77 1.03 -2.14 0.00 0.00 0.00 175.76 173.19 2kpq s PRO 93 N 1.17 3.71 -0.23 0.00 0.02 -1.26 -4.99 135.00 133.42 2kpq s PRO 93 Ca 0.07 1.25 0.08 0.00 0.02 0.00 0.00 61.00 62.41 2kpq s PRO 93 Cb -0.23 -2.09 -0.19 0.00 0.02 0.00 0.00 34.50 32.01 2kpq s PRO 93 CO -0.03 -0.49 -0.12 0.09 -0.33 0.00 0.00 177.00 176.12 2kpq n ASN 94 N -1.32 1.35 -4.49 2.53 5.03 -1.26 -4.82 115.26 112.28 2kpq n ASN 94 Ca 0.09 -0.09 -0.41 0.00 0.87 0.00 0.00 54.58 55.04 2kpq n ASN 94 Cb 0.53 0.11 -0.10 0.00 -1.02 0.00 0.00 39.78 39.30 2kpq n ASN 94 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 2kpq s THR 95 N -2.49 5.24 -0.29 3.41 -4.23 -1.26 -5.04 115.64 110.97 2kpq s THR 95 Ca -0.25 -0.44 0.02 0.00 -1.18 0.00 0.00 61.69 59.85 2kpq s THR 95 Cb 0.08 -3.80 0.08 0.00 1.34 0.00 0.00 72.50 70.20 2kpq s THR 95 CO 0.66 -0.15 -0.01 -0.63 -0.54 0.00 0.00 174.62 173.96 2kpq s ILE 96 N 1.70 1.89 -0.83 2.99 1.01 -1.26 -5.06 121.20 121.64 2kpq s ILE 96 Ca 0.05 -1.79 -0.24 0.00 0.00 0.00 0.00 60.65 58.68 2kpq s ILE 96 Cb -0.18 -2.25 0.06 0.00 0.01 0.00 0.00 42.46 40.10 2kpq s ILE 96 CO 0.10 -0.36 1.25 0.00 0.00 0.00 0.00 174.94 175.94 2kpq s ALA 97 N 1.16 2.88 -0.16 9.38 0.00 -1.26 -4.98 121.76 128.77 2kpq s ALA 97 Ca 0.02 -1.89 -0.29 0.00 0.00 0.00 0.00 51.96 49.80 2kpq s ALA 97 Cb -0.19 -4.24 -0.02 0.00 0.00 0.00 0.00 23.12 18.67 2kpq s ALA 97 CO -0.09 -3.26 1.33 -1.54 0.00 0.00 0.00 175.76 172.20 2kpq s SER 98 N 4.09 6.88 0.00 0.00 1.04 -1.26 -4.93 113.70 119.52 2kpq s SER 98 Ca 0.36 1.73 0.00 0.00 0.48 0.00 0.00 55.95 58.52 2kpq s SER 98 Cb -0.07 -2.54 0.00 0.00 0.10 0.00 0.00 66.02 63.51 2kpq s SER 98 CO 0.04 -0.81 0.00 0.61 0.98 0.00 0.00 173.24 174.05 2kpq n GLY 99 N 3.75 5.02 3.93 7.32 0.00 -1.26 -5.36 105.19 118.58 2kpq n GLY 99 Ca 0.15 -0.77 0.00 0.00 0.00 0.00 0.00 46.02 45.39 2kpq n GLY 99 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76