#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpq n GLU 2 N 0.00 0.34 0.11 0.03 4.71 -0.80 -5.01 120.64 120.02 2kpq n GLU 2 Ca 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 57.16 57.15 2kpq n GLU 2 Cb 0.00 0.00 0.28 0.00 -1.01 0.00 0.00 31.44 30.71 2kpq n GLU 2 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 2kpq h VAL 3 N 0.65 1.28 0.10 2.62 2.07 -2.06 -3.20 116.25 117.71 2kpq h VAL 3 Ca 0.00 -1.33 -0.00 0.00 0.82 0.00 0.00 66.70 66.18 2kpq h VAL 3 Cb 0.00 1.59 -0.00 0.00 -1.52 0.00 0.00 31.29 31.35 2kpq h VAL 3 CO 0.00 0.40 -0.10 -0.61 0.02 0.00 0.00 177.57 177.28 2kpq h GLN 4 N 0.18 -0.19 -4.71 1.57 4.15 -2.08 -3.39 115.11 110.64 2kpq h GLN 4 Ca 0.02 0.01 -0.69 0.00 0.77 0.00 0.00 58.65 58.76 2kpq h GLN 4 Cb 0.70 0.04 -0.31 0.00 0.21 0.00 0.00 27.48 28.12 2kpq h GLN 4 CO 0.05 -0.12 -0.65 -1.12 -1.93 0.00 0.00 178.83 175.06 2kpq s SER 5 N -2.64 5.12 0.48 -0.69 0.01 -1.22 -5.04 113.70 109.71 2kpq s SER 5 Ca -0.03 -1.25 0.01 0.00 1.31 0.00 0.00 55.95 55.99 2kpq s SER 5 Cb 0.01 -1.79 0.01 0.00 0.21 0.00 0.00 66.02 64.45 2kpq s SER 5 CO 0.11 -0.31 0.69 -0.04 0.41 0.00 0.00 173.24 174.10 2kpq s MET 6 N 1.32 2.88 0.14 12.44 -1.94 -1.21 0.02 119.30 132.95 2kpq s MET 6 Ca -0.03 -0.66 -0.23 0.00 -1.71 0.00 0.00 55.69 53.06 2kpq s MET 6 Cb -0.20 -2.56 -0.08 0.00 2.01 0.00 0.00 34.83 34.00 2kpq s MET 6 CO 0.01 -0.40 0.70 -0.51 -0.01 0.00 0.00 175.02 174.81 2kpq s LEU 7 N -4.59 4.56 -0.16 -0.03 1.43 -1.26 -4.82 118.68 113.81 2kpq s LEU 7 Ca 0.51 1.51 -0.16 0.00 -1.03 0.00 0.00 54.13 54.96 2kpq s LEU 7 Cb -0.10 -3.18 -0.04 0.00 0.03 0.00 0.00 46.19 42.90 2kpq s LEU 7 CO 0.37 0.22 0.41 -0.76 0.23 0.00 0.00 176.35 176.83 2kpq s LEU 8 N -1.18 4.22 -0.15 1.79 1.43 -1.26 -5.05 118.68 118.49 2kpq s LEU 8 Ca 0.34 0.64 -0.25 0.00 -1.03 0.00 0.00 54.13 53.82 2kpq s LEU 8 Cb -0.22 -2.56 -0.02 0.00 0.03 0.00 0.00 46.19 43.43 2kpq s LEU 8 CO 0.24 -0.01 0.83 0.20 0.23 0.00 0.00 176.35 177.83 2kpq s ASN 9 N 0.75 6.98 -0.48 2.29 0.01 -1.24 -5.00 114.94 118.25 2kpq s ASN 9 Ca 0.21 1.20 -0.29 0.00 -0.71 0.00 0.00 52.86 53.28 2kpq s ASN 9 Cb -0.14 -2.46 0.03 0.00 0.41 0.00 0.00 41.25 39.09 2kpq s ASN 9 CO 0.08 -0.37 1.13 1.51 -1.51 0.00 0.00 177.10 177.95 2kpq s ASP 10 N 1.11 6.63 -0.30 -1.22 -4.77 -1.26 -4.71 116.67 112.15 2kpq s ASP 10 Ca 0.39 0.46 -0.10 0.00 -3.30 0.00 0.00 52.55 50.00 2kpq s ASP 10 Cb -0.17 -2.55 -0.01 0.00 -1.09 0.00 0.00 42.92 39.10 2kpq s ASP 10 CO 0.14 -1.25 0.15 -0.69 0.70 0.00 0.00 175.17 174.22 2kpq s VAL 11 N 4.44 4.65 0.10 2.11 1.01 -1.26 -5.03 120.40 126.42 2kpq s VAL 11 Ca 0.48 -0.35 -0.31 0.00 0.00 0.00 0.00 61.98 61.80 2kpq s VAL 11 Cb -0.07 -3.34 -0.08 0.00 0.00 0.00 0.00 36.38 32.88 2kpq s VAL 11 CO 0.32 0.10 1.46 -0.54 0.00 0.00 0.00 175.10 176.44 2kpq s LYS 12 N 1.63 4.28 -0.56 2.72 1.02 -1.26 -0.61 119.74 126.96 2kpq s LYS 12 Ca 0.05 2.14 -0.22 0.00 0.02 0.00 0.00 55.97 57.96 2kpq s LYS 12 Cb -0.17 -3.34 0.06 0.00 -0.52 0.00 0.00 37.83 33.86 2kpq s LYS 12 CO 0.06 -0.53 0.83 -0.46 -0.92 0.00 0.00 175.35 174.33 2kpq s TRP 13 N 1.56 2.86 0.03 3.18 -0.11 -0.98 -4.81 118.94 120.67 2kpq s TRP 13 Ca 0.67 -0.36 -0.25 0.00 1.22 0.00 0.00 56.10 57.38 2kpq s TRP 13 Cb -0.37 -3.94 -0.18 0.00 -1.50 0.00 0.00 33.47 27.48 2kpq s TRP 13 CO 0.30 -1.31 1.43 1.49 -4.62 0.00 0.00 176.95 174.24 2kpq h GLU 14 N 9.26 -0.15 -3.38 5.86 4.81 -1.92 -3.33 114.58 125.72 2kpq h GLU 14 Ca -0.27 0.01 -0.69 0.00 -0.13 0.00 0.00 59.36 58.28 2kpq h GLU 14 Cb 1.08 0.03 -0.36 0.00 0.63 0.00 0.00 28.75 30.13 2kpq h GLU 14 CO 1.07 0.13 -0.28 0.15 -0.73 0.00 0.00 179.01 179.35 2kpq s LYS 15 N -5.09 2.86 0.32 1.92 1.02 -1.26 -5.08 119.74 114.43 2kpq s LYS 15 Ca -0.15 -3.00 -0.04 0.00 0.02 0.00 0.00 55.97 52.81 2kpq s LYS 15 Cb 0.03 -3.78 0.07 0.00 -0.52 0.00 0.00 37.83 33.63 2kpq s LYS 15 CO 0.63 -1.23 0.44 -0.35 -0.92 0.00 0.00 175.35 173.92 2kpq n PRO 16 N 2.73 -0.24 -3.98 -1.68 -0.04 -1.25 -4.71 135.00 125.83 2kpq n PRO 16 Ca 0.16 -0.79 -0.35 0.00 -0.04 0.00 0.00 63.50 62.48 2kpq n PRO 16 Cb 0.37 -0.42 -0.14 0.00 -0.04 0.00 0.00 33.50 33.27 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 -1.73 3.08 -0.80 0.52 1.01 -1.26 -4.99 120.40 116.23 2kpq s VAL 17 Ca 0.26 -0.59 -0.21 0.00 0.00 0.00 0.00 61.98 61.44 2kpq s VAL 17 Cb -0.01 -2.38 0.10 0.00 0.00 0.00 0.00 36.38 34.09 2kpq s VAL 17 CO 0.18 0.45 1.06 -0.89 0.00 0.00 0.00 175.10 175.90 2kpq s THR 18 N 1.40 4.51 -0.42 3.92 2.01 -1.26 -2.51 115.64 123.28 2kpq s THR 18 Ca 0.05 -0.98 -0.23 0.00 0.31 0.00 0.00 61.69 60.85 2kpq s THR 18 Cb -0.14 -4.74 0.02 0.00 0.01 0.00 0.00 72.50 67.65 2kpq s THR 18 CO -0.05 -1.50 0.76 -0.51 -0.69 0.00 0.00 174.62 172.63 2kpq s ILE 19 N 3.42 4.71 -0.71 1.82 2.07 0.08 -4.74 121.20 127.85 2kpq s ILE 19 Ca 0.28 0.51 -0.25 0.00 -1.41 0.00 0.00 60.65 59.78 2kpq s ILE 19 Cb -0.11 -4.26 0.05 0.00 0.13 0.00 0.00 42.46 38.27 2kpq s ILE 19 CO -0.00 -0.61 1.14 -0.44 -1.91 0.00 0.00 174.94 173.12 2kpq s SER 20 N 2.03 6.17 0.79 4.50 0.01 -1.26 -0.24 113.70 125.70 2kpq s SER 20 Ca 0.29 -0.71 -0.13 0.00 1.31 0.00 0.00 55.95 56.71 2kpq s SER 20 Cb -0.13 -2.50 0.07 0.00 0.21 0.00 0.00 66.02 63.68 2kpq s SER 20 CO 0.20 -1.66 1.19 -0.76 0.41 0.00 0.00 173.24 172.63 2kpq s LEU 21 N 4.98 3.17 0.34 2.44 1.02 0.47 -4.57 118.68 126.54 2kpq s LEU 21 Ca 0.29 2.31 0.23 0.00 0.02 0.00 0.00 54.13 56.99 2kpq s LEU 21 Cb -0.12 -4.58 1.26 0.00 0.02 0.00 0.00 46.19 42.77 2kpq s LEU 21 CO 0.12 -2.52 1.72 1.56 0.02 0.00 0.00 176.35 177.25 2kpq h GLN 22 N -0.78 0.00 -0.03 1.70 4.20 -1.93 0.13 115.11 118.40 2kpq h GLN 22 Ca -0.46 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.25 2kpq h GLN 22 Cb 1.29 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.07 2kpq h GLN 22 CO 0.47 0.00 0.00 0.09 -0.67 0.00 0.00 178.83 178.72 2kpq n ASN 23 N -2.32 0.27 -0.86 1.46 4.13 -1.26 -4.87 115.26 111.80 2kpq n ASN 23 Ca -0.01 -1.49 -0.04 0.00 1.68 0.00 0.00 54.58 54.72 2kpq n ASN 23 Cb 0.05 -0.02 0.01 0.00 -1.54 0.00 0.00 39.78 38.28 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 0.83 0.56 2.76 7.41 0.00 0.45 -5.04 105.19 112.16 2kpq n GLY 24 Ca 0.14 -0.58 -0.28 0.00 0.00 0.00 0.00 46.02 45.30 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 -2.81 1.13 -0.41 4.61 0.00 -1.18 -4.94 121.76 118.16 2kpq s ALA 25 Ca 0.07 -0.82 -0.29 0.00 0.00 0.00 0.00 51.96 50.93 2kpq s ALA 25 Cb -0.03 -1.23 0.02 0.00 0.00 0.00 0.00 23.12 21.88 2kpq s ALA 25 CO 0.09 -1.20 1.10 -2.14 0.00 0.00 0.00 175.76 173.60 2kpq s PRO 26 N 1.80 3.85 -0.27 0.00 0.02 -1.25 -0.40 135.00 138.75 2kpq s PRO 26 Ca -0.01 0.73 -0.13 0.00 0.02 0.00 0.00 61.00 61.61 2kpq s PRO 26 Cb -0.17 -3.84 -0.04 0.00 0.02 0.00 0.00 34.50 30.46 2kpq s PRO 26 CO -0.09 -1.18 0.29 1.03 -0.33 0.00 0.00 177.00 176.72 2kpq s ARG 27 N 4.08 4.01 -0.27 5.54 0.52 0.67 -4.81 118.95 128.68 2kpq s ARG 27 Ca 0.46 -0.11 -0.21 0.00 -0.52 0.00 0.00 55.73 55.35 2kpq s ARG 27 Cb -0.09 -3.64 -0.01 0.00 0.52 0.00 0.00 34.95 31.73 2kpq s ARG 27 CO 0.25 -0.20 0.68 0.42 0.02 0.00 0.00 175.30 176.47 2kpq s ILE 28 N 1.82 4.93 0.00 1.52 1.01 -1.26 -0.74 121.20 128.48 2kpq s ILE 28 Ca 0.12 1.12 -0.30 0.00 0.00 0.00 0.00 60.65 61.58 2kpq s ILE 28 Cb -0.16 -4.00 -0.04 0.00 0.01 0.00 0.00 42.46 38.27 2kpq s ILE 28 CO 0.10 -0.07 1.07 -0.36 0.00 0.00 0.00 174.94 175.68 2kpq s PHE 29 N 2.64 3.53 -0.07 3.97 0.08 -1.04 -4.92 117.98 122.16 2kpq s PHE 29 Ca 0.28 1.51 0.14 0.00 0.12 0.00 0.00 56.93 58.98 2kpq s PHE 29 Cb -0.15 -3.25 -0.13 0.00 -0.57 0.00 0.00 43.02 38.92 2kpq s PHE 29 CO 0.10 -0.57 1.00 -0.91 -0.10 0.00 0.00 175.22 174.74 2kpq h ASN 30 N 6.90 0.00 -5.26 1.36 2.35 -1.93 -3.42 115.58 115.59 2kpq h ASN 30 Ca -0.39 0.00 -0.11 0.00 -0.55 0.00 0.00 56.30 55.25 2kpq h ASN 30 Cb 1.20 0.00 -0.13 0.00 0.05 0.00 0.00 38.32 39.44 2kpq h ASN 30 CO 0.79 0.72 -0.38 -0.83 -1.65 0.00 0.00 177.43 176.09 2kpq s GLY 31 N -4.78 0.45 0.36 2.83 0.00 -1.26 -2.31 107.32 102.61 2kpq s GLY 31 Ca -0.01 -0.90 0.12 0.00 0.00 0.00 0.00 44.72 43.92 2kpq s GLY 31 CO 0.80 -0.90 1.80 -2.08 0.00 0.00 0.00 173.10 172.72 2kpq h VAL 32 N 2.64 1.29 -0.45 1.40 2.07 -1.17 -2.61 116.25 119.42 2kpq h VAL 32 Ca -0.33 -1.37 -0.10 0.00 0.82 0.00 0.00 66.70 65.72 2kpq h VAL 32 Cb 1.22 1.73 -0.02 0.00 -1.52 0.00 0.00 31.29 32.69 2kpq h VAL 32 CO 0.52 0.39 -0.12 0.22 0.02 0.00 0.00 177.57 178.60 2kpq h TYR 33 N 0.02 0.90 -0.64 1.57 3.20 -1.89 -1.66 116.97 118.47 2kpq h TYR 33 Ca -0.00 -0.17 -0.01 0.00 3.14 0.00 0.00 58.73 61.69 2kpq h TYR 33 Cb 0.71 -0.23 -0.03 0.00 1.54 0.00 0.00 36.73 38.72 2kpq h TYR 33 CO 0.00 0.89 0.35 1.49 -1.64 0.00 0.00 178.16 179.25 2kpq h GLU 34 N 0.74 0.88 -0.01 1.82 4.81 -1.84 0.23 114.58 121.21 2kpq h GLU 34 Ca 0.12 -0.09 -0.00 0.00 -0.13 0.00 0.00 59.36 59.26 2kpq h GLU 34 Cb 0.62 -0.18 -0.00 0.00 0.63 0.00 0.00 28.75 29.82 2kpq h GLU 34 CO 0.04 0.64 -0.00 0.00 -0.73 0.00 0.00 179.01 178.96 2kpq h ALA 35 N 1.50 0.01 -0.56 2.92 0.00 -1.37 -0.73 119.26 121.03 2kpq h ALA 35 Ca 0.23 -0.19 0.06 0.00 0.00 0.00 0.00 54.91 55.01 2kpq h ALA 35 Cb 0.02 -0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.75 2kpq h ALA 35 CO -0.04 -0.30 0.26 0.35 0.00 0.00 0.00 179.25 179.52 2kpq h PHE 36 N -0.34 0.47 -0.39 0.00 3.57 -0.79 -1.32 116.94 118.14 2kpq h PHE 36 Ca 0.00 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.48 2kpq h PHE 36 Cb 0.37 -0.13 -0.02 0.00 2.79 0.00 0.00 35.95 38.97 2kpq h PHE 36 CO 0.05 0.19 0.06 0.22 -2.23 0.00 0.00 178.31 176.60 2kpq h ASP 37 N 0.49 0.63 -0.73 0.41 3.58 -0.54 -2.90 116.42 117.36 2kpq h ASP 37 Ca 0.26 -0.27 0.02 0.00 0.42 0.00 0.00 57.03 57.46 2kpq h ASP 37 Cb 0.23 -0.17 -0.04 0.00 1.72 0.00 0.00 39.33 41.07 2kpq h ASP 37 CO -0.21 0.74 0.49 0.15 -2.88 0.00 0.00 179.24 177.52 2kpq h PHE 38 N 0.50 0.90 -0.01 0.28 3.57 -0.64 -0.85 116.94 120.69 2kpq h PHE 38 Ca 0.12 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.59 2kpq h PHE 38 Cb 0.38 -0.30 -0.01 0.00 2.79 0.00 0.00 35.95 38.81 2kpq h PHE 38 CO 0.03 0.55 -0.21 -0.07 -2.23 0.00 0.00 178.31 176.37 2kpq h LEU 39 N 0.95 0.01 0.00 0.59 3.38 -1.06 -1.13 115.31 118.06 2kpq h LEU 39 Ca 0.28 -0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.21 2kpq h LEU 39 Cb -0.04 -0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 2kpq h LEU 39 CO -0.07 0.23 -0.54 1.56 0.09 0.00 0.00 178.44 179.71 2kpq h GLN 40 N 0.01 0.00 0.00 1.13 4.20 -1.06 -3.32 115.11 116.07 2kpq h GLN 40 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 2kpq h GLN 40 Cb 0.39 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.17 2kpq h GLN 40 CO 0.03 0.13 0.00 0.72 -0.67 0.00 0.00 178.83 179.04 2kpq n HIS 41 N -2.98 0.00 -3.13 2.96 8.25 -0.47 -4.87 115.22 114.99 2kpq n HIS 41 Ca 0.01 0.00 -0.19 0.00 -0.26 0.00 0.00 57.72 57.28 2kpq n HIS 41 Cb 0.61 -0.31 -0.05 0.00 1.12 0.00 0.00 29.99 31.36 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 -1.43 0.48 -3.01 -0.41 1.02 -0.53 -5.10 120.64 111.66 2kpq n GLU 42 Ca 0.00 -2.77 -0.40 0.00 -0.02 0.00 0.00 57.16 53.97 2kpq n GLU 42 Cb 0.00 -1.47 -0.05 0.00 -0.02 0.00 0.00 31.44 29.90 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 -0.05 3.47 0.12 -0.32 -0.11 -1.25 -4.89 118.94 115.91 2kpq s TRP 43 Ca 0.33 1.17 -0.23 0.00 1.22 0.00 0.00 56.10 58.59 2kpq s TRP 43 Cb 0.10 -2.88 -0.05 0.00 -1.50 0.00 0.00 33.47 29.14 2kpq s TRP 43 CO -0.15 -0.09 1.18 -2.30 -4.62 0.00 0.00 176.95 170.96 2kpq n PRO 44 N 4.61 -0.32 -3.84 5.86 -0.02 -1.26 -3.54 135.00 136.48 2kpq n PRO 44 Ca 0.01 1.16 -0.34 0.00 -2.02 0.00 0.00 63.50 62.31 2kpq n PRO 44 Cb 0.50 -1.70 -0.12 0.00 -0.02 0.00 0.00 33.50 32.16 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 -5.29 3.31 -0.01 3.55 0.00 -1.26 -5.08 121.76 116.97 2kpq s ALA 45 Ca -0.09 -2.99 -0.07 0.00 0.00 0.00 0.00 51.96 48.81 2kpq s ALA 45 Cb 0.08 -2.36 -0.05 0.00 0.00 0.00 0.00 23.12 20.79 2kpq s ALA 45 CO 0.46 -1.95 0.26 1.03 0.00 0.00 0.00 175.76 175.55 2kpq s ARG 46 N 0.29 3.58 0.00 0.00 0.52 -1.23 -4.46 118.95 117.65 2kpq s ARG 46 Ca 0.14 -0.05 0.00 0.00 -0.52 0.00 0.00 55.73 55.30 2kpq s ARG 46 Cb -0.22 -3.11 0.00 0.00 0.52 0.00 0.00 34.95 32.14 2kpq s ARG 46 CO -0.03 0.67 0.00 0.41 0.02 0.00 0.00 175.30 176.37 2kpq n GLY 47 N 1.30 1.39 0.73 -3.53 0.00 -1.26 -5.08 105.19 98.74 2kpq n GLY 47 Ca -0.13 -0.26 -0.05 0.00 0.00 0.00 0.00 46.02 45.58 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 0.22 0.07 1.61 -0.08 -1.26 -4.93 116.55 112.17 2kpq n ASP 48 Ca 0.00 -1.19 -0.03 0.00 -1.51 0.00 0.00 54.79 52.05 2kpq n ASP 48 Cb 0.00 -0.13 0.19 0.00 2.34 0.00 0.00 41.12 43.51 2kpq n ASP 48 CO 0.00 0.00 0.00 0.03 0.12 0.00 0.00 177.20 177.35 2kpq h ARG 49 N 0.00 0.31 0.32 -0.67 3.08 -1.99 -2.76 114.38 112.68 2kpq h ARG 49 Ca -0.07 -0.15 -0.01 0.00 0.07 0.00 0.00 59.98 59.82 2kpq h ARG 49 Cb 0.23 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.27 2kpq h ARG 49 CO 0.07 0.68 -0.23 0.00 -1.07 0.00 0.00 179.97 179.42 2kpq h ALA 50 N 1.30 -0.54 -0.84 0.04 0.00 -1.92 0.24 119.26 117.54 2kpq h ALA 50 Ca 0.02 -0.10 0.02 0.00 0.00 0.00 0.00 54.91 54.85 2kpq h ALA 50 Cb 0.86 0.30 -0.05 0.00 0.00 0.00 0.00 17.79 18.91 2kpq h ALA 50 CO 0.07 -0.82 0.55 1.25 0.00 0.00 0.00 179.25 180.30 2kpq h HIS 51 N -0.55 1.03 0.33 0.00 -0.00 -1.77 -0.79 115.15 113.40 2kpq h HIS 51 Ca -0.03 0.03 -0.02 0.00 -0.00 0.00 0.00 60.37 60.35 2kpq h HIS 51 Cb 0.47 -0.35 0.00 0.00 -0.00 0.00 0.00 27.41 27.54 2kpq h HIS 51 CO -0.12 0.63 -0.16 1.49 -0.00 0.00 0.00 177.93 179.77 2kpq h GLU 52 N 1.10 -0.42 -0.08 5.26 4.81 -1.13 -2.32 114.58 121.79 2kpq h GLU 52 Ca 0.32 0.03 -0.10 0.00 -0.13 0.00 0.00 59.36 59.48 2kpq h GLU 52 Cb -0.07 0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.39 2kpq h GLU 52 CO -0.09 -0.18 -0.41 1.96 -0.73 0.00 0.00 179.01 179.56 2kpq h GLN 53 N -0.60 0.17 -0.83 1.92 4.20 -0.49 -2.00 115.11 117.48 2kpq h GLN 53 Ca -0.04 -0.08 0.00 0.00 0.06 0.00 0.00 58.65 58.59 2kpq h GLN 53 Cb 0.43 -0.00 -0.04 0.00 0.30 0.00 0.00 27.48 28.17 2kpq h GLN 53 CO 0.07 0.56 0.53 0.00 -0.67 0.00 0.00 178.83 179.32 2kpq h ALA 54 N 1.43 1.36 -0.12 3.87 0.00 -1.08 0.87 119.26 125.60 2kpq h ALA 54 Ca 0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 2kpq h ALA 54 Cb 0.79 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 18.24 2kpq h ALA 54 CO 0.06 0.57 0.04 -0.07 0.00 0.00 0.00 179.25 179.85 2kpq h LEU 55 N 1.14 0.17 -0.53 0.00 3.38 -0.81 -2.55 115.31 116.13 2kpq h LEU 55 Ca 0.30 -0.21 0.05 0.00 0.09 0.00 0.00 57.88 58.11 2kpq h LEU 55 Cb -0.09 -0.05 -0.05 0.00 0.09 0.00 0.00 40.66 40.56 2kpq h LEU 55 CO -0.06 0.34 0.26 -0.09 0.09 0.00 0.00 178.44 178.98 2kpq h ARG 56 N 0.00 0.50 -0.17 1.13 2.43 -0.76 0.37 114.38 117.88 2kpq h ARG 56 Ca 0.04 -0.03 0.03 0.00 -0.81 0.00 0.00 59.98 59.21 2kpq h ARG 56 Cb 0.23 -0.11 -0.03 0.00 -0.42 0.00 0.00 29.97 29.64 2kpq h ARG 56 CO -0.00 0.33 -0.02 -0.07 -1.51 0.00 0.00 179.97 178.70 2kpq h LEU 57 N 0.51 -0.11 -0.36 3.80 3.38 -0.79 0.25 115.31 121.99 2kpq h LEU 57 Ca 0.23 0.04 -0.12 0.00 0.09 0.00 0.00 57.88 58.12 2kpq h LEU 57 Cb 0.15 0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 2kpq h LEU 57 CO -0.17 -0.03 -0.26 0.00 0.09 0.00 0.00 178.44 178.07 2kpq h ARG 59 N 0.60 0.29 -0.45 0.00 2.43 0.06 -0.50 114.38 116.81 2kpq h ARG 59 Ca 0.07 -0.02 -0.07 0.00 -0.81 0.00 0.00 59.98 59.15 2kpq h ARG 59 Cb 0.83 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.29 2kpq h ARG 59 CO 0.07 0.19 -0.00 0.00 -1.51 0.00 0.00 179.97 178.72 2kpq h ALA 60 N 1.10 1.15 -0.20 2.80 0.00 -0.51 -2.28 119.26 121.31 2kpq h ALA 60 Ca 0.09 -0.25 -0.05 0.00 0.00 0.00 0.00 54.91 54.69 2kpq h ALA 60 Cb -0.02 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 2kpq h ALA 60 CO -0.03 0.55 -0.12 1.03 0.00 0.00 0.00 179.25 180.68 2kpq h SER 61 N 0.70 0.31 1.02 0.00 0.87 -0.72 0.13 113.55 115.86 2kpq h SER 61 Ca 0.14 -0.07 0.00 0.00 -1.23 0.00 0.00 61.79 60.63 2kpq h SER 61 Cb 0.43 -0.08 0.00 0.00 -0.44 0.00 0.00 62.40 62.31 2kpq h SER 61 CO 0.02 0.46 0.00 0.18 -0.53 0.00 0.00 176.83 176.96 2kpq n LEU 62 N -4.26 0.76 -0.39 2.23 4.77 -0.25 -1.47 117.00 118.39 2kpq n LEU 62 Ca -0.00 0.64 0.12 0.00 -0.03 0.00 0.00 56.01 56.74 2kpq n LEU 62 Cb 0.28 -0.48 0.21 0.00 -2.33 0.00 0.00 43.42 41.10 2kpq n LEU 62 CO 0.39 -0.44 0.51 0.23 -1.33 0.00 0.00 177.39 176.75 2kpq n MET 63 N -2.29 1.09 -0.57 3.23 2.81 -0.44 -3.68 117.12 117.27 2kpq n MET 63 Ca 0.03 -0.79 0.00 0.00 -1.81 0.00 0.00 57.70 55.14 2kpq n MET 63 Cb 0.31 -1.48 0.00 0.00 -0.71 0.00 0.00 33.22 31.33 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 1.37 0.70 0.10 3.03 0.00 -0.54 -4.95 105.19 104.89 2kpq n GLY 64 Ca 0.11 -0.16 -0.15 0.00 0.00 0.00 0.00 46.02 45.82 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 0.40 -3.31 1.61 3.58 -0.98 -3.44 116.42 114.29 2kpq h ASP 65 Ca 0.00 -0.43 -0.64 0.00 0.42 0.00 0.00 57.03 56.38 2kpq h ASP 65 Cb 0.00 -0.13 -0.19 0.00 1.72 0.00 0.00 39.33 40.73 2kpq h ASP 65 CO 0.00 1.33 -0.63 -0.69 -2.88 0.00 0.00 179.24 176.37 2kpq s VAL 66 N -2.69 4.23 -0.22 2.25 1.01 -1.23 -4.90 120.40 118.85 2kpq s VAL 66 Ca -0.04 -0.25 0.00 0.00 0.00 0.00 0.00 61.98 61.70 2kpq s VAL 66 Cb 0.07 -2.85 0.02 0.00 0.00 0.00 0.00 36.38 33.63 2kpq s VAL 66 CO 0.88 0.51 0.93 0.00 0.00 0.00 0.00 175.10 177.42 2kpq n ALA 67 N 3.22 2.59 0.00 5.51 0.00 -1.26 -4.61 120.51 125.96 2kpq n ALA 67 Ca -0.17 -0.09 0.00 0.00 0.00 0.00 0.00 53.44 53.17 2kpq n ALA 67 Cb 0.53 -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 0.35 1.38 0.24 0.00 0.00 -1.26 -4.55 105.19 101.36 2kpq n GLY 68 Ca 0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 46.02 45.98 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 0.68 -0.57 1.61 5.08 -1.90 -1.39 114.58 118.09 2kpq h GLU 69 Ca 0.00 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.32 2kpq h GLU 69 Cb 0.00 -0.15 -0.03 0.00 0.50 0.00 0.00 28.75 29.07 2kpq h GLU 69 CO 0.00 0.45 0.34 0.82 -1.00 0.00 0.00 179.01 179.62 2kpq h ILE 70 N 0.70 1.16 -0.79 3.13 2.04 -1.95 -2.15 117.51 119.65 2kpq h ILE 70 Ca 0.25 -0.36 -0.05 0.00 1.00 0.00 0.00 64.86 65.70 2kpq h ILE 70 Cb 0.05 0.36 -0.03 0.00 -0.74 0.00 0.00 36.82 36.46 2kpq h ILE 70 CO -0.12 0.17 0.31 0.00 0.00 0.00 0.00 178.15 178.52 2kpq h ALA 71 N 1.59 1.06 0.28 1.87 0.00 -1.62 -1.72 119.26 120.72 2kpq h ALA 71 Ca 0.21 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 2kpq h ALA 71 Cb -0.03 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.45 2kpq h ALA 71 CO -0.04 0.66 -0.13 -0.09 0.00 0.00 0.00 179.25 179.65 2kpq h ARG 72 N 1.15 -0.36 -0.02 0.00 2.43 -0.97 -0.41 114.38 116.20 2kpq h ARG 72 Ca 0.26 0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.46 2kpq h ARG 72 Cb 0.22 0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 29.84 2kpq h ARG 72 CO -0.02 -0.21 -0.01 1.15 -1.51 0.00 0.00 179.97 179.37 2kpq h THR 73 N -0.42 0.97 0.00 0.20 2.02 -1.30 -1.46 112.91 112.91 2kpq h THR 73 Ca -0.04 0.00 -0.07 0.00 0.77 0.00 0.00 66.41 67.08 2kpq h THR 73 Cb 0.32 0.97 -0.01 0.00 -1.74 0.00 0.00 68.15 67.69 2kpq h THR 73 CO 0.06 0.00 -0.32 0.00 0.37 0.00 0.00 175.52 175.64 2kpq h ALA 74 N 1.02 1.17 -0.27 6.16 0.00 -1.33 -2.56 119.26 123.45 2kpq h ALA 74 Ca 0.01 -0.29 -0.09 0.00 0.00 0.00 0.00 54.91 54.55 2kpq h ALA 74 Cb 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 2kpq h ALA 74 CO -0.03 0.40 -0.17 0.35 0.00 0.00 0.00 179.25 179.80 2kpq h PHE 75 N 0.00 0.69 -0.82 0.00 3.57 -0.53 -2.06 116.94 117.78 2kpq h PHE 75 Ca -0.00 -0.18 -0.01 0.00 3.53 0.00 0.00 57.97 61.30 2kpq h PHE 75 Cb 0.70 -0.15 -0.04 0.00 2.79 0.00 0.00 35.95 39.25 2kpq h PHE 75 CO 0.00 0.86 0.45 0.28 -2.23 0.00 0.00 178.31 177.67 2kpq h VAL 76 N 0.32 1.24 -0.87 1.41 2.07 -1.00 0.24 116.25 119.66 2kpq h VAL 76 Ca 0.05 -0.58 -0.03 0.00 0.82 0.00 0.00 66.70 66.97 2kpq h VAL 76 Cb 0.70 0.12 -0.04 0.00 -1.52 0.00 0.00 31.29 30.55 2kpq h VAL 76 CO 0.05 0.26 0.44 0.00 0.02 0.00 0.00 177.57 178.34 2kpq h ALA 77 N 1.36 1.12 -0.13 1.67 0.00 -1.35 -2.28 119.26 119.65 2kpq h ALA 77 Ca 0.29 -0.15 -0.18 0.00 0.00 0.00 0.00 54.91 54.87 2kpq h ALA 77 Cb 0.02 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 17.46 2kpq h ALA 77 CO -0.05 0.66 -0.65 0.00 0.00 0.00 0.00 179.25 179.21 2kpq h ALA 78 N 1.24 0.63 0.00 0.00 0.00 -0.61 -2.98 119.26 117.54 2kpq h ALA 78 Ca 0.30 -0.56 -0.01 0.00 0.00 0.00 0.00 54.91 54.63 2kpq h ALA 78 Cb 0.08 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 2kpq h ALA 78 CO -0.04 0.72 -0.06 0.77 0.00 0.00 0.00 179.25 180.64 2kpq h SER 79 N 0.35 0.00 -0.58 0.00 0.02 -0.14 -1.91 113.55 111.28 2kpq h SER 79 Ca -0.02 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.90 2kpq h SER 79 Cb 1.22 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.73 2kpq h SER 79 CO 0.12 0.06 0.24 -0.09 -1.14 0.00 0.00 176.83 176.02 2kpq h ARG 80 N 0.00 0.90 0.00 3.45 2.43 -1.26 -1.15 114.38 118.76 2kpq h ARG 80 Ca -0.00 -0.15 0.00 0.00 -0.81 0.00 0.00 59.98 59.02 2kpq h ARG 80 Cb 0.16 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 29.55 2kpq h ARG 80 CO 0.01 0.74 0.00 0.94 -1.51 0.00 0.00 179.97 180.15 2kpq n GLN 81 N -4.31 0.13 -0.06 0.20 -0.06 -0.72 -0.99 117.38 111.58 2kpq n GLN 81 Ca 0.05 0.34 0.07 0.00 -2.00 0.00 0.00 57.00 55.46 2kpq n GLN 81 Cb 0.17 -1.74 0.10 0.00 -4.06 0.00 0.00 30.24 24.71 2kpq n GLN 81 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 2kpq n ALA 82 N -1.68 2.42 -1.67 1.69 0.00 -0.73 -4.96 120.51 115.57 2kpq n ALA 82 Ca 0.03 -0.76 -0.20 0.00 0.00 0.00 0.00 53.44 52.51 2kpq n ALA 82 Cb 0.23 -0.51 -0.08 0.00 0.00 0.00 0.00 19.45 19.09 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 0.83 -0.11 -2.64 0.00 8.25 -0.16 -4.82 115.22 116.57 2kpq n HIS 83 Ca 0.10 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 57.15 2kpq n HIS 83 Cb 0.39 -3.39 0.02 0.00 1.12 0.00 0.00 29.99 28.13 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 -3.73 3.81 -0.16 0.00 1.43 -1.26 -4.69 118.68 114.08 2kpq s LEU 85 Ca 0.39 0.11 -0.10 0.00 -1.03 0.00 0.00 54.13 53.49 2kpq s LEU 85 Cb 0.16 -1.95 -0.05 0.00 0.03 0.00 0.00 46.19 44.38 2kpq s LEU 85 CO -0.08 0.21 0.19 -0.32 0.23 0.00 0.00 176.35 176.58 2kpq s MET 86 N 0.16 3.98 0.00 1.70 -2.45 -1.26 -4.91 119.30 116.52 2kpq s MET 86 Ca 0.04 -0.08 0.13 0.00 -1.25 0.00 0.00 55.69 54.53 2kpq s MET 86 Cb -0.12 -3.35 0.77 0.00 1.25 0.00 0.00 34.83 33.38 2kpq s MET 86 CO 0.01 0.44 1.20 0.39 1.05 0.00 0.00 175.02 178.10 2kpq n GLU 87 N 3.00 0.49 0.00 4.11 1.02 -1.26 -4.81 120.64 123.19 2kpq n GLU 87 Ca -0.16 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 56.98 2kpq n GLU 87 Cb 0.53 -1.41 0.00 0.00 -0.02 0.00 0.00 31.44 30.54 2kpq n GLU 87 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 2kpq n ASP 88 N -0.91 0.00 0.29 1.62 2.03 -1.26 -4.66 116.55 113.66 2kpq n ASP 88 Ca 0.10 0.00 0.14 0.00 0.52 0.00 0.00 54.79 55.55 2kpq n ASP 88 Cb 0.04 0.00 0.88 0.00 -0.72 0.00 0.00 41.12 41.33 2kpq n ASP 88 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 2kpq h LYS 89 N 0.00 0.00 0.00 -0.67 1.57 -2.01 -1.25 116.57 114.21 2kpq h LYS 89 Ca 0.00 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.75 2kpq h LYS 89 Cb 0.00 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.31 2kpq h LYS 89 CO 0.00 0.00 -0.14 0.00 -0.57 0.00 0.00 179.45 178.74 2kpq h ALA 90 N 1.99 1.44 -2.35 3.86 0.00 -1.95 -3.35 119.26 118.90 2kpq h ALA 90 Ca 0.00 -0.13 -0.49 0.00 0.00 0.00 0.00 54.91 54.29 2kpq h ALA 90 Cb 0.03 -0.02 -0.36 0.00 0.00 0.00 0.00 17.79 17.43 2kpq h ALA 90 CO -0.00 0.17 -0.78 -2.00 0.00 0.00 0.00 179.25 176.64 2kpq s GLU 91 N -4.37 0.56 -0.25 0.00 2.12 -0.47 -5.12 118.70 111.17 2kpq s GLU 91 Ca -0.03 -1.10 -0.27 0.00 0.36 0.00 0.00 54.97 53.93 2kpq s GLU 91 Cb 0.14 -1.06 0.00 0.00 0.26 0.00 0.00 34.13 33.47 2kpq s GLU 91 CO 0.62 -1.19 0.93 0.00 -0.54 0.00 0.00 175.26 175.08 2kpq s ALA 92 N 1.28 3.65 -2.05 6.30 0.00 -1.23 -4.90 121.76 124.80 2kpq s ALA 92 Ca 0.17 -0.02 0.11 0.00 0.00 0.00 0.00 51.96 52.22 2kpq s ALA 92 Cb -0.20 -3.43 0.39 0.00 0.00 0.00 0.00 23.12 19.89 2kpq s ALA 92 CO -0.03 -1.04 1.29 -0.35 0.00 0.00 0.00 175.76 175.63 2kpq n PRO 93 N 6.22 1.51 0.00 0.00 -0.05 -1.26 -3.95 135.00 137.47 2kpq n PRO 93 Ca 0.09 -0.78 0.14 0.00 -0.05 0.00 0.00 63.50 62.89 2kpq n PRO 93 Cb 0.47 -1.23 0.75 0.00 -0.05 0.00 0.00 33.50 33.44 2kpq n PRO 93 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 175.50 175.72 2kpq n ASN 94 N 0.10 0.00 0.08 3.54 6.94 -1.26 -3.24 115.26 121.42 2kpq n ASN 94 Ca 0.10 -0.31 0.03 0.00 -0.02 0.00 0.00 54.58 54.37 2kpq n ASN 94 Cb 0.20 -0.21 0.41 0.00 -2.36 0.00 0.00 39.78 37.82 2kpq n ASN 94 CO 0.00 0.00 0.00 0.71 -1.03 0.00 0.00 177.26 176.94 2kpq h THR 95 N 0.00 1.14 -0.29 5.53 1.35 -2.00 -2.18 112.91 116.46 2kpq h THR 95 Ca 0.00 -0.52 -0.17 0.00 -0.55 0.00 0.00 66.41 65.16 2kpq h THR 95 Cb 0.20 0.93 0.00 0.00 -1.73 0.00 0.00 68.15 67.54 2kpq h THR 95 CO 0.00 0.18 -0.50 0.40 -0.25 0.00 0.00 175.52 175.35 2kpq h ILE 96 N 0.35 1.28 -3.38 6.82 2.04 -1.89 -3.44 117.51 119.29 2kpq h ILE 96 Ca 0.08 -1.69 -0.52 0.00 1.00 0.00 0.00 64.86 63.73 2kpq h ILE 96 Cb 0.20 1.64 0.03 0.00 -0.74 0.00 0.00 36.82 37.94 2kpq h ILE 96 CO 0.00 0.55 0.64 0.00 0.00 0.00 0.00 178.15 179.34 2kpq s ALA 97 N -4.15 3.51 -0.00 1.87 0.00 -0.82 -4.95 121.76 117.22 2kpq s ALA 97 Ca -0.11 1.09 -0.25 0.00 0.00 0.00 0.00 51.96 52.69 2kpq s ALA 97 Cb 0.10 -3.48 -0.17 0.00 0.00 0.00 0.00 23.12 19.57 2kpq s ALA 97 CO 0.88 -0.52 1.23 0.77 0.00 0.00 0.00 175.76 178.12 2kpq h SER 98 N 5.43 -0.21 -3.47 0.00 0.02 -1.86 -3.43 113.55 110.03 2kpq h SER 98 Ca -0.45 -0.27 -0.65 0.00 -0.84 0.00 0.00 61.79 59.58 2kpq h SER 98 Cb 1.21 0.06 -0.25 0.00 0.14 0.00 0.00 62.40 63.55 2kpq h SER 98 CO 0.77 0.18 -0.69 -0.83 -1.14 0.00 0.00 176.83 175.13 2kpq s GLY 99 N -2.88 1.67 0.00 -3.77 0.00 -1.26 -5.11 107.32 95.97 2kpq s GLY 99 Ca -0.14 -1.12 0.16 0.00 0.00 0.00 0.00 44.72 43.61 2kpq s GLY 99 CO 0.58 0.41 1.00 1.44 0.00 0.00 0.00 173.10 176.52