#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 0.00 -5.99 0.03 3.07 -2.13 -3.45 114.58 106.11 2kpq h GLU 2 Ca 0.00 0.00 -0.57 0.00 -0.50 0.00 0.00 59.36 58.29 2kpq h GLU 2 Cb 0.00 0.00 -0.06 0.00 -0.84 0.00 0.00 28.75 27.85 2kpq h GLU 2 CO 0.00 0.90 0.37 0.08 -1.40 0.00 0.00 179.01 178.96 2kpq s VAL 3 N -2.35 4.89 0.29 3.13 1.01 -1.26 -5.05 120.40 121.06 2kpq s VAL 3 Ca -0.28 1.65 -0.05 0.00 0.00 0.00 0.00 61.98 63.30 2kpq s VAL 3 Cb 0.06 -4.14 -0.05 0.00 0.00 0.00 0.00 36.38 32.24 2kpq s VAL 3 CO 0.55 0.05 0.56 -1.10 0.00 0.00 0.00 175.10 175.16 2kpq s GLN 4 N 1.97 3.65 0.40 2.72 -0.21 -1.26 -5.08 119.66 121.85 2kpq s GLN 4 Ca 0.39 0.04 -0.19 0.00 0.02 0.00 0.00 55.36 55.63 2kpq s GLN 4 Cb -0.17 -2.64 -0.10 0.00 1.00 0.00 0.00 33.01 31.10 2kpq s GLN 4 CO 0.14 0.22 0.88 -1.12 -2.12 0.00 0.00 175.29 173.29 2kpq s SER 5 N -3.09 6.88 0.27 5.90 0.01 -1.26 -4.97 113.70 117.45 2kpq s SER 5 Ca 0.44 1.56 0.02 0.00 1.31 0.00 0.00 55.95 59.28 2kpq s SER 5 Cb -0.11 -2.49 0.38 0.00 0.21 0.00 0.00 66.02 64.01 2kpq s SER 5 CO 0.29 -0.32 1.71 -0.03 0.41 0.00 0.00 173.24 175.31 2kpq h MET 6 N 2.00 0.52 -6.61 12.44 4.05 -2.07 -3.40 114.93 121.86 2kpq h MET 6 Ca -0.49 -0.20 -0.57 0.00 -0.28 0.00 0.00 59.70 58.17 2kpq h MET 6 Cb 1.18 -0.03 -0.07 0.00 -0.80 0.00 0.00 31.60 31.87 2kpq h MET 6 CO 0.62 0.73 0.88 -0.51 0.23 0.00 0.00 176.91 178.86 2kpq s LEU 7 N -8.70 3.70 -0.09 3.39 1.43 -1.26 -5.01 118.68 112.14 2kpq s LEU 7 Ca -0.07 0.45 -0.13 0.00 -1.03 0.00 0.00 54.13 53.35 2kpq s LEU 7 Cb 0.14 -3.50 -0.05 0.00 0.03 0.00 0.00 46.19 42.81 2kpq s LEU 7 CO 0.80 -1.21 0.30 -0.76 0.23 0.00 0.00 176.35 175.72 2kpq s LEU 8 N 4.32 4.36 -0.52 1.79 1.43 -1.26 -4.99 118.68 123.81 2kpq s LEU 8 Ca 0.46 0.67 -0.02 0.00 -1.03 0.00 0.00 54.13 54.21 2kpq s LEU 8 Cb -0.08 -2.39 0.23 0.00 0.03 0.00 0.00 46.19 43.98 2kpq s LEU 8 CO 0.30 0.25 2.30 -0.46 0.23 0.00 0.00 176.35 178.97 2kpq n ASN 9 N 2.57 6.88 -4.56 2.29 6.94 -1.26 -4.88 115.26 123.24 2kpq n ASN 9 Ca -0.14 -3.38 -0.26 0.00 -0.02 0.00 0.00 54.58 50.77 2kpq n ASN 9 Cb 0.53 -1.11 -0.05 0.00 -2.36 0.00 0.00 39.78 36.79 2kpq n ASN 9 CO 0.00 0.00 0.00 -1.81 -1.03 0.00 0.00 177.26 174.42 2kpq s ASP 10 N -0.34 4.89 -0.53 0.53 1.01 -1.26 -4.81 116.67 116.16 2kpq s ASP 10 Ca 0.51 -0.30 -0.22 0.00 0.71 0.00 0.00 52.55 53.25 2kpq s ASP 10 Cb 0.38 -2.55 0.05 0.00 1.01 0.00 0.00 42.92 41.80 2kpq s ASP 10 CO -0.16 -2.91 0.78 -0.69 0.21 0.00 0.00 175.17 172.41 2kpq s VAL 11 N 10.92 4.63 0.46 -1.27 1.01 -1.26 -4.99 120.40 129.90 2kpq s VAL 11 Ca 0.75 -0.09 -0.24 0.00 0.00 0.00 0.00 61.98 62.40 2kpq s VAL 11 Cb -0.09 -4.41 -0.07 0.00 0.00 0.00 0.00 36.38 31.80 2kpq s VAL 11 CO 0.05 -0.95 1.31 -0.75 0.00 0.00 0.00 175.10 174.76 2kpq s LYS 12 N 3.29 3.68 -0.30 2.72 2.20 -1.26 -0.04 119.74 130.04 2kpq s LYS 12 Ca 0.23 2.13 -0.23 0.00 -0.36 0.00 0.00 55.97 57.74 2kpq s LYS 12 Cb -0.16 -2.55 -0.00 0.00 -1.51 0.00 0.00 37.83 33.61 2kpq s LYS 12 CO 0.16 -0.72 0.78 -0.46 -0.36 0.00 0.00 175.35 174.75 2kpq s TRP 13 N -1.32 3.21 0.41 4.03 -0.11 0.11 -4.71 118.94 120.56 2kpq s TRP 13 Ca 0.62 0.82 0.08 0.00 1.22 0.00 0.00 56.10 58.84 2kpq s TRP 13 Cb -0.37 -3.19 0.87 0.00 -1.50 0.00 0.00 33.47 29.28 2kpq s TRP 13 CO 0.47 -0.54 2.05 0.93 -4.62 0.00 0.00 176.95 175.23 2kpq h GLU 14 N 8.09 0.50 -4.19 5.86 5.08 -1.87 -3.25 114.58 124.80 2kpq h GLU 14 Ca -0.24 -0.04 -0.63 0.00 -1.00 0.00 0.00 59.36 57.45 2kpq h GLU 14 Cb 1.10 -0.11 -0.40 0.00 0.50 0.00 0.00 28.75 29.84 2kpq h GLU 14 CO 0.88 0.35 -0.74 0.21 -1.00 0.00 0.00 179.01 178.71 2kpq s LYS 15 N -5.42 1.15 0.28 2.33 2.20 -1.26 -5.02 119.74 114.00 2kpq s LYS 15 Ca -0.08 -1.51 -0.27 0.00 -0.36 0.00 0.00 55.97 53.74 2kpq s LYS 15 Cb 0.17 -2.67 -0.15 0.00 -1.51 0.00 0.00 37.83 33.68 2kpq s LYS 15 CO 0.73 -0.95 0.83 -2.30 -0.36 0.00 0.00 175.35 173.29 2kpq n PRO 16 N 4.52 0.90 -3.73 4.03 -0.02 -1.23 -4.89 135.00 134.57 2kpq n PRO 16 Ca 0.01 0.32 -0.36 0.00 -2.02 0.00 0.00 63.50 61.45 2kpq n PRO 16 Cb 0.42 -1.58 -0.09 0.00 -0.02 0.00 0.00 33.50 32.23 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 -1.08 5.21 -0.29 -1.45 1.01 -1.00 -4.89 120.40 117.90 2kpq s VAL 17 Ca 0.61 0.12 -0.10 0.00 0.00 0.00 0.00 61.98 62.61 2kpq s VAL 17 Cb -0.75 -3.41 -0.02 0.00 0.00 0.00 0.00 36.38 32.20 2kpq s VAL 17 CO 0.59 0.38 0.15 -0.89 0.00 0.00 0.00 175.10 175.32 2kpq s THR 18 N 0.87 4.71 0.08 3.92 2.01 -1.26 -0.31 115.64 125.65 2kpq s THR 18 Ca 0.07 -0.24 0.04 0.00 0.31 0.00 0.00 61.69 61.86 2kpq s THR 18 Cb -0.13 -3.33 -0.04 0.00 0.01 0.00 0.00 72.50 69.01 2kpq s THR 18 CO 0.03 0.16 0.02 -0.51 -0.69 0.00 0.00 174.62 173.62 2kpq s ILE 19 N 1.65 4.15 -0.45 1.82 2.07 -0.15 -3.88 121.20 126.41 2kpq s ILE 19 Ca 0.06 -0.89 -0.12 0.00 -1.41 0.00 0.00 60.65 58.28 2kpq s ILE 19 Cb -0.16 -2.97 0.08 0.00 0.13 0.00 0.00 42.46 39.54 2kpq s ILE 19 CO 0.07 0.15 0.32 -0.55 -1.91 0.00 0.00 174.94 173.02 2kpq s SER 20 N -2.24 5.86 0.93 4.50 0.15 -1.26 -0.78 113.70 120.86 2kpq s SER 20 Ca 0.26 -1.47 -0.12 0.00 0.70 0.00 0.00 55.95 55.32 2kpq s SER 20 Cb -0.12 -2.07 0.15 0.00 -1.71 0.00 0.00 66.02 62.27 2kpq s SER 20 CO 0.18 -0.60 1.10 -0.76 1.20 0.00 0.00 173.24 174.36 2kpq s LEU 21 N 1.51 2.01 0.49 3.45 1.02 -0.60 -4.82 118.68 121.74 2kpq s LEU 21 Ca 0.04 1.27 0.33 0.00 0.02 0.00 0.00 54.13 55.79 2kpq s LEU 21 Cb -0.24 -3.61 1.64 0.00 0.02 0.00 0.00 46.19 44.00 2kpq s LEU 21 CO 0.04 -2.73 2.00 -0.61 0.02 0.00 0.00 176.35 175.07 2kpq h GLN 22 N -1.62 0.00 0.00 1.70 4.15 -1.94 -0.18 115.11 117.22 2kpq h GLN 22 Ca -0.51 0.00 -0.01 0.00 0.77 0.00 0.00 58.65 58.90 2kpq h GLN 22 Cb 1.31 0.00 -0.00 0.00 0.21 0.00 0.00 27.48 29.00 2kpq h GLN 22 CO 0.57 0.00 -0.04 -0.91 -1.93 0.00 0.00 178.83 176.52 2kpq h ASN 23 N 0.00 0.00 -0.32 -0.69 4.21 -2.02 -3.45 115.58 113.30 2kpq h ASN 23 Ca 0.00 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.51 2kpq h ASN 23 Cb 0.19 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.39 2kpq h ASN 23 CO 0.00 0.04 0.00 0.61 -1.29 0.00 0.00 177.43 176.79 2kpq n GLY 24 N -0.66 0.77 3.05 2.83 0.00 -0.08 -5.08 105.19 106.02 2kpq n GLY 24 Ca -0.02 -0.67 -0.23 0.00 0.00 0.00 0.00 46.02 45.11 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 -2.32 1.11 -0.27 4.61 0.00 -1.25 -4.95 121.76 118.68 2kpq s ALA 25 Ca 0.00 -0.46 -0.24 0.00 0.00 0.00 0.00 51.96 51.25 2kpq s ALA 25 Cb 0.00 -0.39 -0.00 0.00 0.00 0.00 0.00 23.12 22.72 2kpq s ALA 25 CO 0.00 0.19 0.83 -1.25 0.00 0.00 0.00 175.76 175.53 2kpq s PRO 26 N 0.15 4.09 -0.20 0.00 0.05 -1.26 -1.56 135.00 136.27 2kpq s PRO 26 Ca -0.04 0.81 -0.06 0.00 0.05 0.00 0.00 61.00 61.76 2kpq s PRO 26 Cb -0.10 -3.68 -0.03 0.00 0.05 0.00 0.00 34.50 30.74 2kpq s PRO 26 CO 0.01 -0.61 0.03 0.50 0.05 0.00 0.00 177.00 176.98 2kpq s ARG 27 N 2.95 3.76 -0.31 4.56 3.52 0.04 -4.88 118.95 128.59 2kpq s ARG 27 Ca 0.35 -0.45 -0.15 0.00 -0.13 0.00 0.00 55.73 55.35 2kpq s ARG 27 Cb -0.15 -3.16 -0.03 0.00 -1.56 0.00 0.00 34.95 30.06 2kpq s ARG 27 CO 0.10 0.09 0.34 0.42 -0.81 0.00 0.00 175.30 175.45 2kpq s ILE 28 N 0.82 5.19 -0.20 4.11 1.01 -1.26 -0.98 121.20 129.88 2kpq s ILE 28 Ca 0.02 0.25 -0.19 0.00 0.00 0.00 0.00 60.65 60.73 2kpq s ILE 28 Cb -0.14 -3.74 -0.03 0.00 0.01 0.00 0.00 42.46 38.56 2kpq s ILE 28 CO 0.02 0.04 0.53 -0.36 0.00 0.00 0.00 174.94 175.18 2kpq s PHE 29 N 2.01 3.37 -0.19 3.97 0.08 0.57 -4.93 117.98 122.86 2kpq s PHE 29 Ca 0.12 0.79 0.21 0.00 0.12 0.00 0.00 56.93 58.17 2kpq s PHE 29 Cb -0.16 -2.69 -0.07 0.00 -0.57 0.00 0.00 43.02 39.52 2kpq s PHE 29 CO 0.11 -0.12 0.91 0.09 -0.10 0.00 0.00 175.22 176.11 2kpq n ASN 30 N 4.87 0.73 -4.10 1.36 5.03 -1.26 -2.38 115.26 119.50 2kpq n ASN 30 Ca -0.04 0.29 -0.11 0.00 0.87 0.00 0.00 54.58 55.59 2kpq n ASN 30 Cb 0.50 0.60 -0.11 0.00 -1.02 0.00 0.00 39.78 39.76 2kpq n ASN 30 CO 0.00 0.00 0.00 -0.83 -1.83 0.00 0.00 177.26 174.60 2kpq s GLY 31 N -4.48 0.58 0.43 7.41 0.00 -1.26 0.05 107.32 110.05 2kpq s GLY 31 Ca -0.02 -1.06 0.11 0.00 0.00 0.00 0.00 44.72 43.75 2kpq s GLY 31 CO 0.81 -1.15 1.99 -2.08 0.00 0.00 0.00 173.10 172.68 2kpq h VAL 32 N 3.66 1.12 -0.68 1.40 2.07 -0.74 -2.67 116.25 120.41 2kpq h VAL 32 Ca -0.35 -0.52 -0.00 0.00 0.82 0.00 0.00 66.70 66.65 2kpq h VAL 32 Cb 1.18 1.09 -0.03 0.00 -1.52 0.00 0.00 31.29 32.00 2kpq h VAL 32 CO 0.55 0.16 0.41 0.22 0.02 0.00 0.00 177.57 178.93 2kpq h TYR 33 N 0.19 0.91 -0.80 1.57 3.20 -1.88 0.16 116.97 120.33 2kpq h TYR 33 Ca 0.04 -0.00 0.02 0.00 3.14 0.00 0.00 58.73 61.93 2kpq h TYR 33 Cb 0.23 -0.30 -0.04 0.00 1.54 0.00 0.00 36.73 38.16 2kpq h TYR 33 CO 0.00 0.62 0.52 0.93 -1.64 0.00 0.00 178.16 178.59 2kpq h GLU 34 N 0.93 1.00 -0.13 1.82 5.08 -1.86 -1.31 114.58 120.13 2kpq h GLU 34 Ca 0.25 -0.06 -0.13 0.00 -1.00 0.00 0.00 59.36 58.42 2kpq h GLU 34 Cb -0.02 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 29.00 2kpq h GLU 34 CO -0.05 0.66 -0.41 0.00 -1.00 0.00 0.00 179.01 178.21 2kpq h ALA 35 N 1.32 0.22 -0.52 3.43 0.00 -1.43 -2.63 119.26 119.66 2kpq h ALA 35 Ca 0.31 -0.47 0.01 0.00 0.00 0.00 0.00 54.91 54.76 2kpq h ALA 35 Cb -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 2kpq h ALA 35 CO -0.09 0.34 0.35 0.35 0.00 0.00 0.00 179.25 180.19 2kpq h PHE 36 N 0.12 0.64 -0.16 0.00 3.57 -0.42 0.16 116.94 120.85 2kpq h PHE 36 Ca -0.02 0.02 -0.06 0.00 3.53 0.00 0.00 57.97 61.44 2kpq h PHE 36 Cb 1.04 -0.22 -0.00 0.00 2.79 0.00 0.00 35.95 39.56 2kpq h PHE 36 CO 0.11 0.40 -0.12 0.22 -2.23 0.00 0.00 178.31 176.68 2kpq h ASP 37 N 0.69 0.38 -0.82 0.41 1.82 -1.24 -3.21 116.42 114.45 2kpq h ASP 37 Ca 0.19 -0.45 0.02 0.00 -0.39 0.00 0.00 57.03 56.40 2kpq h ASP 37 Cb -0.05 -0.11 -0.04 0.00 0.68 0.00 0.00 39.33 39.81 2kpq h ASP 37 CO -0.04 0.75 0.54 0.15 -1.61 0.00 0.00 179.24 179.03 2kpq h PHE 38 N 0.02 1.01 0.00 0.28 3.57 -0.92 -2.01 116.94 118.89 2kpq h PHE 38 Ca 0.03 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.56 2kpq h PHE 38 Cb 0.63 -0.34 0.00 0.00 2.79 0.00 0.00 35.95 39.03 2kpq h PHE 38 CO 0.08 0.61 0.00 -0.07 -2.23 0.00 0.00 178.31 176.70 2kpq h LEU 39 N 1.07 0.00 -1.77 0.59 3.38 -1.03 0.86 115.31 118.42 2kpq h LEU 39 Ca 0.31 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.28 2kpq h LEU 39 Cb -0.07 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.68 2kpq h LEU 39 CO -0.09 0.00 -0.06 0.00 0.09 0.00 0.00 178.44 178.38 2kpq n GLN 40 N -2.83 2.07 -0.02 1.13 6.02 -0.78 -4.35 117.38 118.61 2kpq n GLN 40 Ca -0.00 -1.75 -0.04 0.00 -0.01 0.00 0.00 57.00 55.20 2kpq n GLN 40 Cb 0.19 -1.44 -0.01 0.00 1.02 0.00 0.00 30.24 29.99 2kpq n GLN 40 CO 0.00 0.00 0.00 0.72 -1.01 0.00 0.00 177.06 176.77 2kpq n HIS 41 N 1.12 0.00 -3.18 1.08 8.25 0.03 -4.95 115.22 117.57 2kpq n HIS 41 Ca 0.13 0.00 -0.18 0.00 -0.26 0.00 0.00 57.72 57.40 2kpq n HIS 41 Cb 0.56 -0.23 -0.03 0.00 1.12 0.00 0.00 29.99 31.41 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 -3.77 0.95 -2.63 -0.41 1.02 0.08 -5.04 120.64 110.84 2kpq n GLU 42 Ca -0.06 -3.35 -0.42 0.00 -0.02 0.00 0.00 57.16 53.30 2kpq n GLU 42 Cb 0.23 -1.67 -0.03 0.00 -0.02 0.00 0.00 31.44 29.96 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 -2.31 2.56 0.21 -0.32 -0.11 -1.25 -4.90 118.94 112.82 2kpq s TRP 43 Ca 0.39 0.16 -0.05 0.00 1.22 0.00 0.00 56.10 57.82 2kpq s TRP 43 Cb 0.34 -4.46 0.18 0.00 -1.50 0.00 0.00 33.47 28.03 2kpq s TRP 43 CO -0.08 -1.68 1.67 -1.00 -4.62 0.00 0.00 176.95 171.23 2kpq h PRO 44 N 9.63 0.89 -6.15 5.86 0.13 -1.96 -3.44 132.00 136.97 2kpq h PRO 44 Ca -0.26 -0.30 -0.58 0.00 -0.87 0.00 0.00 66.00 63.98 2kpq h PRO 44 Cb 1.06 -0.07 -0.04 0.00 0.13 0.00 0.00 31.00 32.08 2kpq h PRO 44 CO 1.19 0.94 -0.30 0.00 -0.23 0.00 0.00 178.00 179.61 2kpq s ALA 45 N -4.85 3.77 0.93 -0.56 0.00 -1.26 -5.10 121.76 114.70 2kpq s ALA 45 Ca -0.10 -0.51 0.00 0.00 0.00 0.00 0.00 51.96 51.35 2kpq s ALA 45 Cb 0.14 -2.16 0.00 0.00 0.00 0.00 0.00 23.12 21.09 2kpq s ALA 45 CO 0.84 0.64 0.00 0.54 0.00 0.00 0.00 175.76 177.78 2kpq n ARG 46 N 0.32 0.23 0.00 0.00 1.74 -1.26 -4.88 116.66 112.81 2kpq n ARG 46 Ca -0.04 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.04 2kpq n ARG 46 Cb 0.52 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.96 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 5.00 0.82 5.18 -0.13 0.00 -1.26 -4.74 105.19 110.06 2kpq n GLY 47 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 0.25 1.61 2.03 -1.26 -2.37 116.55 116.80 2kpq n ASP 48 Ca 0.00 0.00 0.14 0.00 0.52 0.00 0.00 54.79 55.45 2kpq n ASP 48 Cb 0.00 0.00 0.46 0.00 -0.72 0.00 0.00 41.12 40.86 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 -0.54 -0.67 3.08 -1.97 0.11 114.38 114.39 2kpq h ARG 49 Ca 0.00 0.00 -0.10 0.00 0.07 0.00 0.00 59.98 59.95 2kpq h ARG 49 Cb 0.00 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.03 2kpq h ARG 49 CO 0.00 0.05 -0.06 0.00 -1.07 0.00 0.00 179.97 178.90 2kpq h ALA 50 N 1.95 0.73 -0.24 0.04 0.00 -1.81 0.18 119.26 120.12 2kpq h ALA 50 Ca -0.00 -0.33 -0.11 0.00 0.00 0.00 0.00 54.91 54.48 2kpq h ALA 50 Cb 0.74 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.34 2kpq h ALA 50 CO 0.01 0.61 -0.27 1.25 0.00 0.00 0.00 179.25 180.84 2kpq h HIS 51 N 0.86 0.73 -0.56 0.00 -0.00 -1.66 -2.96 115.15 111.57 2kpq h HIS 51 Ca 0.15 -0.23 -0.01 0.00 -0.00 0.00 0.00 60.37 60.28 2kpq h HIS 51 Cb 0.61 -0.15 -0.03 0.00 -0.00 0.00 0.00 27.41 27.85 2kpq h HIS 51 CO 0.04 0.95 0.31 1.49 -0.00 0.00 0.00 177.93 180.72 2kpq h GLU 52 N 0.31 0.78 -0.94 5.26 4.81 -0.69 -2.68 114.58 121.41 2kpq h GLU 52 Ca 0.03 -0.09 0.00 0.00 -0.13 0.00 0.00 59.36 59.18 2kpq h GLU 52 Cb 0.84 -0.15 -0.05 0.00 0.63 0.00 0.00 28.75 30.02 2kpq h GLU 52 CO 0.07 0.59 0.59 0.37 -0.73 0.00 0.00 179.01 179.90 2kpq h GLN 53 N 0.75 1.26 -0.28 1.92 4.15 -0.66 0.39 115.11 122.64 2kpq h GLN 53 Ca 0.20 -0.10 0.03 0.00 0.77 0.00 0.00 58.65 59.54 2kpq h GLN 53 Cb 0.04 -0.27 -0.03 0.00 0.21 0.00 0.00 27.48 27.43 2kpq h GLN 53 CO -0.03 0.87 0.11 0.00 -1.93 0.00 0.00 178.83 177.84 2kpq h ALA 54 N 1.32 0.33 -0.25 3.38 0.00 -1.31 -0.17 119.26 122.55 2kpq h ALA 54 Ca 0.34 0.03 -0.15 0.00 0.00 0.00 0.00 54.91 55.12 2kpq h ALA 54 Cb -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 2kpq h ALA 54 CO -0.07 -0.30 -0.47 -0.07 0.00 0.00 0.00 179.25 178.35 2kpq h LEU 55 N 0.24 0.73 -0.19 0.00 4.07 -1.17 -2.75 115.31 116.24 2kpq h LEU 55 Ca 0.12 -0.36 0.05 0.00 0.08 0.00 0.00 57.88 57.78 2kpq h LEU 55 Cb 0.08 -0.21 -0.06 0.00 1.08 0.00 0.00 40.66 41.56 2kpq h LEU 55 CO -0.12 1.08 -0.18 -0.09 -1.08 0.00 0.00 178.44 178.05 2kpq h ARG 56 N 0.53 -0.19 -0.08 1.13 9.65 0.32 0.44 114.38 126.18 2kpq h ARG 56 Ca 0.03 0.01 -0.01 0.00 -1.10 0.00 0.00 59.98 58.91 2kpq h ARG 56 Cb 1.02 0.04 -0.00 0.00 -1.39 0.00 0.00 29.97 29.64 2kpq h ARG 56 CO 0.10 -0.13 0.01 -0.07 2.80 0.00 0.00 179.97 182.68 2kpq h LEU 57 N -0.20 0.14 -1.13 3.80 3.38 -1.03 -2.58 115.31 117.69 2kpq h LEU 57 Ca 0.12 -0.28 -0.06 0.00 0.09 0.00 0.00 57.88 57.75 2kpq h LEU 57 Cb 0.38 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.07 2kpq h LEU 57 CO -0.31 0.38 -0.06 0.00 0.09 0.00 0.00 178.44 178.55 2kpq h ARG 59 N 0.51 0.94 0.00 0.00 2.43 -0.81 -0.57 114.38 116.88 2kpq h ARG 59 Ca 0.10 -0.16 -0.11 0.00 -0.81 0.00 0.00 59.98 59.00 2kpq h ARG 59 Cb 0.42 -0.16 -0.02 0.00 -0.42 0.00 0.00 29.97 29.79 2kpq h ARG 59 CO 0.02 0.78 -0.52 0.00 -1.51 0.00 0.00 179.97 178.74 2kpq h ALA 60 N 1.11 0.80 -0.05 2.80 0.00 -1.02 -3.14 119.26 119.76 2kpq h ALA 60 Ca 0.21 -0.47 -0.19 0.00 0.00 0.00 0.00 54.91 54.47 2kpq h ALA 60 Cb 0.18 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 2kpq h ALA 60 CO -0.02 0.64 -0.78 0.77 0.00 0.00 0.00 179.25 179.87 2kpq h SER 61 N 0.00 0.41 0.66 0.00 0.02 -0.54 -2.72 113.55 111.38 2kpq h SER 61 Ca -0.01 -0.29 0.00 0.00 -0.84 0.00 0.00 61.79 60.66 2kpq h SER 61 Cb 1.19 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 63.61 2kpq h SER 61 CO 0.07 1.04 0.00 0.18 -1.14 0.00 0.00 176.83 176.97 2kpq n LEU 62 N -3.79 0.39 0.10 5.07 4.77 -0.26 -1.24 117.00 122.05 2kpq n LEU 62 Ca -0.04 0.59 0.13 0.00 -0.03 0.00 0.00 56.01 56.66 2kpq n LEU 62 Cb 0.74 -0.54 0.34 0.00 -2.33 0.00 0.00 43.42 41.63 2kpq n LEU 62 CO 0.48 -0.42 0.75 0.23 -1.33 0.00 0.00 177.39 177.10 2kpq n MET 63 N -1.93 0.27 -0.64 3.23 2.81 -1.03 -4.89 117.12 114.95 2kpq n MET 63 Ca 0.03 0.19 0.00 0.00 -1.81 0.00 0.00 57.70 56.11 2kpq n MET 63 Cb 0.21 -1.78 0.00 0.00 -0.71 0.00 0.00 33.22 30.94 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 1.31 0.74 0.14 3.03 0.00 -0.37 -4.93 105.19 105.12 2kpq n GLY 64 Ca 0.05 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.84 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 0.71 -3.43 1.61 3.32 -1.74 -3.44 116.42 113.46 2kpq h ASP 65 Ca 0.00 -0.89 -0.59 0.00 0.02 0.00 0.00 57.03 55.57 2kpq h ASP 65 Cb 0.00 -0.23 -0.10 0.00 0.22 0.00 0.00 39.33 39.22 2kpq h ASP 65 CO 0.00 1.72 0.04 -0.69 -1.72 0.00 0.00 179.24 178.59 2kpq s VAL 66 N -2.59 5.06 -0.61 -1.35 1.01 -1.23 -5.02 120.40 115.67 2kpq s VAL 66 Ca -0.12 1.09 -0.17 0.00 0.00 0.00 0.00 61.98 62.78 2kpq s VAL 66 Cb 0.05 -3.90 0.13 0.00 0.00 0.00 0.00 36.38 32.65 2kpq s VAL 66 CO 0.90 0.15 0.65 0.00 0.00 0.00 0.00 175.10 176.80 2kpq s ALA 67 N 1.69 3.57 0.00 5.51 0.00 -1.26 -4.73 121.76 126.54 2kpq s ALA 67 Ca 0.27 -2.48 0.00 0.00 0.00 0.00 0.00 51.96 49.75 2kpq s ALA 67 Cb -0.16 -3.45 0.00 0.00 0.00 0.00 0.00 23.12 19.51 2kpq s ALA 67 CO 0.10 -2.24 0.00 0.41 0.00 0.00 0.00 175.76 174.03 2kpq n GLY 68 N 5.15 0.53 0.25 0.00 0.00 -1.26 -1.70 105.19 108.16 2kpq n GLY 68 Ca -0.08 0.73 0.09 0.00 0.00 0.00 0.00 46.02 46.76 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 0.00 -0.56 1.61 5.08 -1.93 -0.39 114.58 118.39 2kpq h GLU 69 Ca 0.00 0.00 0.02 0.00 -1.00 0.00 0.00 59.36 58.38 2kpq h GLU 69 Cb 0.00 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 2kpq h GLU 69 CO 0.00 0.09 0.35 0.82 -1.00 0.00 0.00 179.01 179.28 2kpq h ILE 70 N 0.00 1.09 -0.26 3.13 2.04 -1.71 -0.43 117.51 121.37 2kpq h ILE 70 Ca -0.00 -0.24 -0.14 0.00 1.00 0.00 0.00 64.86 65.48 2kpq h ILE 70 Cb 0.19 0.33 -0.01 0.00 -0.74 0.00 0.00 36.82 36.59 2kpq h ILE 70 CO 0.01 0.13 -0.40 0.00 0.00 0.00 0.00 178.15 177.89 2kpq h ALA 71 N 1.23 0.80 0.79 1.87 0.00 -1.31 -2.63 119.26 120.01 2kpq h ALA 71 Ca 0.22 -0.44 -0.04 0.00 0.00 0.00 0.00 54.91 54.65 2kpq h ALA 71 Cb -0.02 -0.11 0.01 0.00 0.00 0.00 0.00 17.79 17.67 2kpq h ALA 71 CO -0.08 0.65 -0.40 -0.09 0.00 0.00 0.00 179.25 179.33 2kpq h ARG 72 N 0.52 -1.05 -0.56 0.00 2.43 -0.61 0.19 114.38 115.30 2kpq h ARG 72 Ca 0.04 0.07 -0.04 0.00 -0.81 0.00 0.00 59.98 59.25 2kpq h ARG 72 Cb 0.92 0.24 -0.03 0.00 -0.42 0.00 0.00 29.97 30.69 2kpq h ARG 72 CO 0.08 -0.70 0.19 1.15 -1.51 0.00 0.00 179.97 179.18 2kpq h THR 73 N -1.09 1.21 -0.47 0.20 2.02 -1.16 0.52 112.91 114.15 2kpq h THR 73 Ca -0.11 -0.70 -0.09 0.00 0.77 0.00 0.00 66.41 66.28 2kpq h THR 73 Cb 0.84 0.58 -0.02 0.00 -1.74 0.00 0.00 68.15 67.82 2kpq h THR 73 CO 0.16 0.27 -0.06 0.00 0.37 0.00 0.00 175.52 176.27 2kpq h ALA 74 N 1.40 0.63 -0.70 6.16 0.00 -1.37 -2.08 119.26 123.31 2kpq h ALA 74 Ca 0.19 -0.31 -0.04 0.00 0.00 0.00 0.00 54.91 54.74 2kpq h ALA 74 Cb 0.21 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 2kpq h ALA 74 CO -0.01 0.49 0.27 0.35 0.00 0.00 0.00 179.25 180.34 2kpq h PHE 75 N 0.71 1.06 -0.75 0.00 3.57 0.12 -2.06 116.94 119.59 2kpq h PHE 75 Ca 0.12 -0.08 -0.00 0.00 3.53 0.00 0.00 57.97 61.54 2kpq h PHE 75 Cb 0.59 -0.32 -0.04 0.00 2.79 0.00 0.00 35.95 38.97 2kpq h PHE 75 CO 0.04 0.81 0.45 0.28 -2.23 0.00 0.00 178.31 177.67 2kpq h VAL 76 N 1.02 1.21 -0.58 1.41 2.07 -0.68 0.16 116.25 120.85 2kpq h VAL 76 Ca 0.23 -0.45 -0.07 0.00 0.82 0.00 0.00 66.70 67.24 2kpq h VAL 76 Cb 0.21 0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 30.11 2kpq h VAL 76 CO -0.02 0.22 0.10 0.00 0.02 0.00 0.00 177.57 177.89 2kpq h ALA 77 N 1.47 1.08 -0.04 1.67 0.00 -0.70 0.26 119.26 123.01 2kpq h ALA 77 Ca 0.27 -0.24 -0.05 0.00 0.00 0.00 0.00 54.91 54.89 2kpq h ALA 77 Cb -0.05 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.52 2kpq h ALA 77 CO -0.05 0.60 -0.16 0.00 0.00 0.00 0.00 179.25 179.64 2kpq h ALA 78 N 1.22 0.07 0.00 0.00 0.00 -0.91 -3.13 119.26 116.51 2kpq h ALA 78 Ca 0.18 -0.38 -0.03 0.00 0.00 0.00 0.00 54.91 54.68 2kpq h ALA 78 Cb 0.38 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.16 2kpq h ALA 78 CO 0.01 0.01 -0.14 0.66 0.00 0.00 0.00 179.25 179.78 2kpq h SER 79 N -0.40 0.00 -0.45 0.00 4.64 -0.63 -2.21 113.55 114.51 2kpq h SER 79 Ca -0.01 0.00 0.01 0.00 -0.47 0.00 0.00 61.79 61.32 2kpq h SER 79 Cb 0.80 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.87 2kpq h SER 79 CO 0.03 0.14 0.29 -0.09 -0.87 0.00 0.00 176.83 176.33 2kpq h ARG 80 N 0.00 0.56 -0.43 4.77 2.43 -0.45 0.18 114.38 121.44 2kpq h ARG 80 Ca -0.00 -0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.10 2kpq h ARG 80 Cb 0.50 -0.13 -0.02 0.00 -0.42 0.00 0.00 29.97 29.90 2kpq h ARG 80 CO 0.02 0.37 0.14 0.37 -1.51 0.00 0.00 179.97 179.36 2kpq h GLN 81 N 0.58 0.62 -0.01 0.20 4.15 -1.35 -0.78 115.11 118.52 2kpq h GLN 81 Ca 0.17 -0.09 0.00 0.00 0.77 0.00 0.00 58.65 59.50 2kpq h GLN 81 Cb -0.04 -0.11 0.00 0.00 0.21 0.00 0.00 27.48 27.54 2kpq h GLN 81 CO -0.05 0.54 -0.16 0.00 -1.93 0.00 0.00 178.83 177.23 2kpq n ALA 82 N -2.47 2.88 -3.29 3.38 0.00 -1.03 -4.96 120.51 115.02 2kpq n ALA 82 Ca 0.03 -0.38 -0.16 0.00 0.00 0.00 0.00 53.44 52.94 2kpq n ALA 82 Cb 0.17 -1.20 0.08 0.00 0.00 0.00 0.00 19.45 18.50 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 -0.54 -2.35 -3.48 0.00 8.25 0.00 -4.83 115.22 112.28 2kpq n HIS 83 Ca 0.15 0.88 -0.27 0.00 -0.26 0.00 0.00 57.72 58.21 2kpq n HIS 83 Cb 0.33 -4.43 -0.10 0.00 1.12 0.00 0.00 29.99 26.90 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 -0.12 1.84 -0.31 0.00 1.43 -1.26 -4.61 118.68 115.65 2kpq s LEU 85 Ca 0.31 -0.23 -0.02 0.00 -1.03 0.00 0.00 54.13 53.15 2kpq s LEU 85 Cb 0.01 -0.67 0.05 0.00 0.03 0.00 0.00 46.19 45.61 2kpq s LEU 85 CO -0.18 0.10 0.01 -0.04 0.23 0.00 0.00 176.35 176.47 2kpq s MET 86 N 0.11 2.42 0.33 1.70 -1.94 -1.25 -4.77 119.30 115.90 2kpq s MET 86 Ca -0.03 -1.29 -0.27 0.00 -1.71 0.00 0.00 55.69 52.40 2kpq s MET 86 Cb -0.09 -3.21 -0.09 0.00 2.01 0.00 0.00 34.83 33.44 2kpq s MET 86 CO 0.01 -0.64 1.05 -1.21 -0.01 0.00 0.00 175.02 174.21 2kpq s GLU 87 N 1.25 4.44 0.50 2.03 2.02 -1.26 -4.83 118.70 122.85 2kpq s GLU 87 Ca -0.04 1.59 -0.22 0.00 0.02 0.00 0.00 54.97 56.32 2kpq s GLU 87 Cb -0.20 -2.86 -0.06 0.00 0.10 0.00 0.00 34.13 31.11 2kpq s GLU 87 CO -0.01 0.09 1.22 0.34 0.02 0.00 0.00 175.26 176.91 2kpq s ASP 88 N -1.30 5.79 0.00 -0.19 -1.08 -1.26 -4.88 116.67 113.74 2kpq s ASP 88 Ca 0.51 2.42 0.00 0.00 -0.52 0.00 0.00 52.55 54.96 2kpq s ASP 88 Cb -0.25 -2.61 0.00 0.00 -1.46 0.00 0.00 42.92 38.60 2kpq s ASP 88 CO 0.32 -1.19 0.82 0.29 0.52 0.00 0.00 175.17 175.93 2kpq n LYS 89 N -0.83 0.89 0.06 4.34 5.02 -1.26 -2.12 118.16 124.26 2kpq n LYS 89 Ca 0.09 0.00 0.13 0.00 -2.02 0.00 0.00 58.31 56.51 2kpq n LYS 89 Cb 0.48 -1.07 0.35 0.00 -0.02 0.00 0.00 35.03 34.76 2kpq n LYS 89 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2kpq n ALA 90 N -0.41 2.67 -2.92 7.82 0.00 -1.26 -4.20 120.51 122.20 2kpq n ALA 90 Ca 0.00 -0.15 -0.45 0.00 0.00 0.00 0.00 53.44 52.84 2kpq n ALA 90 Cb 0.04 -1.33 -0.07 0.00 0.00 0.00 0.00 19.45 18.09 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 -3.09 2.99 -0.76 0.00 2.02 -0.90 -4.65 118.70 114.31 2kpq s GLU 91 Ca 0.10 -1.36 -0.01 0.00 0.02 0.00 0.00 54.97 53.71 2kpq s GLU 91 Cb 0.15 -4.16 0.00 0.00 0.10 0.00 0.00 34.13 30.22 2kpq s GLU 91 CO 0.64 -1.10 0.65 0.00 0.02 0.00 0.00 175.26 175.48 2kpq n ALA 92 N 5.31 -2.65 -2.08 5.21 0.00 -1.26 -4.98 120.51 120.06 2kpq n ALA 92 Ca -0.12 -0.08 -0.12 0.00 0.00 0.00 0.00 53.44 53.12 2kpq n ALA 92 Cb 0.43 -1.23 0.08 0.00 0.00 0.00 0.00 19.45 18.74 2kpq n ALA 92 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2kpq n PRO 93 N -2.07 -0.11 -4.41 0.00 -0.04 -1.26 -5.08 135.00 122.03 2kpq n PRO 93 Ca -0.14 -1.30 -0.33 0.00 -0.04 0.00 0.00 63.50 61.69 2kpq n PRO 93 Cb 0.59 -0.49 -0.16 0.00 -0.04 0.00 0.00 33.50 33.41 2kpq n PRO 93 CO 0.00 0.00 0.00 -0.80 -0.04 0.00 0.00 175.50 174.66 2kpq s ASN 94 N -3.29 3.46 0.13 3.54 0.01 -1.26 -5.01 114.94 112.52 2kpq s ASN 94 Ca 0.37 -0.54 -0.15 0.00 -0.71 0.00 0.00 52.86 51.83 2kpq s ASN 94 Cb -0.02 -1.53 -0.01 0.00 0.41 0.00 0.00 41.25 40.10 2kpq s ASN 94 CO 0.25 0.05 1.62 0.74 -1.51 0.00 0.00 177.10 178.25 2kpq h THR 95 N 5.77 1.24 -3.37 1.60 2.02 -1.98 -3.41 112.91 114.78 2kpq h THR 95 Ca -0.36 -0.84 -0.58 0.00 0.77 0.00 0.00 66.41 65.40 2kpq h THR 95 Cb 1.18 1.00 -0.09 0.00 -1.74 0.00 0.00 68.15 68.50 2kpq h THR 95 CO 0.58 0.29 -0.11 -0.51 0.37 0.00 0.00 175.52 176.14 2kpq s ILE 96 N -5.24 5.16 0.24 3.11 2.07 -1.26 -4.95 121.20 120.34 2kpq s ILE 96 Ca -0.13 0.94 0.34 0.00 -1.41 0.00 0.00 60.65 60.39 2kpq s ILE 96 Cb 0.10 -3.82 0.37 0.00 0.13 0.00 0.00 42.46 39.24 2kpq s ILE 96 CO 0.78 0.28 2.05 0.00 -1.91 0.00 0.00 174.94 176.13 2kpq h ALA 97 N 6.96 1.04 -0.51 1.50 0.00 -2.04 -0.85 119.26 125.36 2kpq h ALA 97 Ca -0.39 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.49 2kpq h ALA 97 Cb 1.17 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.95 2kpq h ALA 97 CO 0.75 0.05 0.00 0.43 0.00 0.00 0.00 179.25 180.48 2kpq n SER 98 N -3.19 3.89 -4.56 0.00 7.64 -1.26 -4.89 113.62 111.24 2kpq n SER 98 Ca -0.00 -2.36 -0.41 0.00 1.01 0.00 0.00 58.87 57.11 2kpq n SER 98 Cb 0.27 -0.52 -0.03 0.00 -1.01 0.00 0.00 64.21 62.93 2kpq n SER 98 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 2kpq s GLY 99 N -0.80 0.70 0.00 0.23 0.00 -0.32 -5.21 107.32 101.91 2kpq s GLY 99 Ca 0.41 -0.76 0.00 0.00 0.00 0.00 0.00 44.72 44.37 2kpq s GLY 99 CO 0.19 2.96 0.00 1.44 0.00 0.00 0.00 173.10 177.69