#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpq s GLU 2 N 0.00 3.42 -0.40 0.03 8.01 -1.26 -5.07 118.70 123.44 2kpq s GLU 2 Ca 0.00 -0.60 -0.04 0.00 0.01 0.00 0.00 54.97 54.33 2kpq s GLU 2 Cb 0.00 -3.04 0.09 0.00 -4.31 0.00 0.00 34.13 26.88 2kpq s GLU 2 CO 0.00 -0.17 0.19 0.54 0.01 0.00 0.00 175.26 175.83 2kpq s VAL 3 N 1.43 3.50 -0.48 2.63 0.11 -1.26 -5.06 120.40 121.29 2kpq s VAL 3 Ca 0.05 -1.79 -0.26 0.00 -2.93 0.00 0.00 61.98 57.05 2kpq s VAL 3 Cb -0.14 -3.28 0.03 0.00 -1.53 0.00 0.00 36.38 31.46 2kpq s VAL 3 CO -0.02 -0.57 1.00 -1.58 -3.33 0.00 0.00 175.10 170.60 2kpq s GLN 4 N 1.23 3.57 -0.42 1.54 0.74 -1.26 -5.00 119.66 120.07 2kpq s GLN 4 Ca 0.05 0.26 -0.20 0.00 0.05 0.00 0.00 55.36 55.51 2kpq s GLN 4 Cb -0.23 -3.93 0.02 0.00 1.10 0.00 0.00 33.01 29.97 2kpq s GLN 4 CO -0.02 -1.30 0.62 -1.54 -0.55 0.00 0.00 175.29 172.50 2kpq s SER 5 N 2.38 6.33 -0.28 6.67 1.04 -1.26 -5.02 113.70 123.56 2kpq s SER 5 Ca 0.40 -0.25 -0.29 0.00 0.48 0.00 0.00 55.95 56.29 2kpq s SER 5 Cb -0.09 -2.31 -0.01 0.00 0.10 0.00 0.00 66.02 63.71 2kpq s SER 5 CO 0.28 -0.71 1.52 -0.04 0.98 0.00 0.00 173.24 175.27 2kpq s MET 6 N 2.72 3.74 0.30 4.02 1.00 -1.26 -4.97 119.30 124.86 2kpq s MET 6 Ca 0.22 1.41 -0.29 0.00 0.00 0.00 0.00 55.69 57.03 2kpq s MET 6 Cb -0.14 -4.01 -0.10 0.00 0.00 0.00 0.00 34.83 30.58 2kpq s MET 6 CO 0.17 -1.35 1.36 -0.51 0.00 0.00 0.00 175.02 174.69 2kpq s LEU 7 N 5.19 4.41 0.30 -0.03 1.43 -1.26 -4.99 118.68 123.74 2kpq s LEU 7 Ca 0.67 2.69 -0.21 0.00 -1.03 0.00 0.00 54.13 56.24 2kpq s LEU 7 Cb -0.21 -3.64 -0.09 0.00 0.03 0.00 0.00 46.19 42.28 2kpq s LEU 7 CO 0.29 -0.60 0.83 -0.76 0.23 0.00 0.00 176.35 176.33 2kpq s LEU 8 N -1.32 4.24 0.31 1.79 1.43 -1.26 -5.08 118.68 118.79 2kpq s LEU 8 Ca 0.52 1.57 0.08 0.00 -1.03 0.00 0.00 54.13 55.28 2kpq s LEU 8 Cb -0.41 -3.95 -0.04 0.00 0.03 0.00 0.00 46.19 41.83 2kpq s LEU 8 CO 0.50 -0.10 0.18 0.21 0.23 0.00 0.00 176.35 177.37 2kpq s ASN 9 N -1.82 4.99 -0.04 2.29 2.47 -1.26 -5.13 114.94 116.44 2kpq s ASN 9 Ca 0.50 -0.58 0.03 0.00 0.42 0.00 0.00 52.86 53.23 2kpq s ASN 9 Cb -0.15 -0.93 0.00 0.00 -1.45 0.00 0.00 41.25 38.72 2kpq s ASN 9 CO 0.20 -0.23 -0.13 -0.62 -3.72 0.00 0.00 177.10 172.60 2kpq s ASP 10 N -3.87 1.65 -0.06 -4.21 2.15 -1.26 -4.95 116.67 106.12 2kpq s ASP 10 Ca 0.37 -0.26 -0.03 0.00 0.43 0.00 0.00 52.55 53.06 2kpq s ASP 10 Cb -0.05 -0.48 0.03 0.00 -0.30 0.00 0.00 42.92 42.12 2kpq s ASP 10 CO 0.24 0.10 0.14 0.54 -0.17 0.00 0.00 175.17 176.01 2kpq s VAL 11 N 0.18 -0.04 0.41 1.11 0.11 -1.26 -5.06 120.40 115.85 2kpq s VAL 11 Ca -0.05 0.14 0.06 0.00 -2.93 0.00 0.00 61.98 59.21 2kpq s VAL 11 Cb -0.11 -0.22 0.00 0.00 -1.53 0.00 0.00 36.38 34.52 2kpq s VAL 11 CO 0.01 0.06 0.57 -0.54 -3.33 0.00 0.00 175.10 171.87 2kpq s LYS 12 N 0.95 2.94 -0.13 1.54 -0.14 -1.26 -1.28 119.74 122.34 2kpq s LYS 12 Ca -0.07 -1.00 -0.07 0.00 -1.36 0.00 0.00 55.97 53.46 2kpq s LYS 12 Cb -0.09 -2.73 -0.04 0.00 -1.68 0.00 0.00 37.83 33.29 2kpq s LYS 12 CO -0.05 -0.19 0.12 -1.58 -0.76 0.00 0.00 175.35 172.89 2kpq s TRP 13 N -2.36 3.51 0.18 3.18 0.51 0.65 -4.71 118.94 119.91 2kpq s TRP 13 Ca 0.51 0.45 0.03 0.00 -2.12 0.00 0.00 56.10 54.96 2kpq s TRP 13 Cb -0.10 -1.97 0.05 0.00 -0.81 0.00 0.00 33.47 30.64 2kpq s TRP 13 CO 0.33 0.61 1.42 0.93 -0.51 0.00 0.00 176.95 179.73 2kpq h GLU 14 N 5.38 0.18 -4.25 4.98 4.39 -1.93 -3.39 114.58 119.94 2kpq h GLU 14 Ca -0.51 -0.19 -0.62 0.00 0.34 0.00 0.00 59.36 58.38 2kpq h GLU 14 Cb 1.21 0.05 -0.39 0.00 -0.10 0.00 0.00 28.75 29.52 2kpq h GLU 14 CO 0.61 0.90 -0.76 0.15 -1.16 0.00 0.00 179.01 178.76 2kpq s LYS 15 N -3.31 1.35 0.29 2.33 1.02 -1.26 -5.11 119.74 115.05 2kpq s LYS 15 Ca -0.03 -1.29 -0.28 0.00 0.02 0.00 0.00 55.97 54.40 2kpq s LYS 15 Cb 0.11 -2.62 -0.14 0.00 -0.52 0.00 0.00 37.83 34.65 2kpq s LYS 15 CO 0.82 -0.80 0.96 -2.30 -0.92 0.00 0.00 175.35 173.11 2kpq n PRO 16 N 4.59 1.23 -3.69 -1.68 -0.02 -1.26 -4.96 135.00 129.20 2kpq n PRO 16 Ca -0.05 0.43 -0.38 0.00 -2.02 0.00 0.00 63.50 61.49 2kpq n PRO 16 Cb 0.43 -1.78 -0.12 0.00 -0.02 0.00 0.00 33.50 32.01 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 -1.07 4.50 -0.39 -1.45 1.01 -0.97 -4.40 120.40 117.63 2kpq s VAL 17 Ca 0.59 -0.30 -0.18 0.00 0.00 0.00 0.00 61.98 62.09 2kpq s VAL 17 Cb -0.71 -3.21 0.01 0.00 0.00 0.00 0.00 36.38 32.46 2kpq s VAL 17 CO 0.60 0.18 0.49 -0.89 0.00 0.00 0.00 175.10 175.48 2kpq s THR 18 N 1.62 5.02 -0.21 3.92 2.01 -1.26 -0.16 115.64 126.58 2kpq s THR 18 Ca 0.05 0.00 -0.16 0.00 0.31 0.00 0.00 61.69 61.89 2kpq s THR 18 Cb -0.16 -4.02 -0.04 0.00 0.01 0.00 0.00 72.50 68.29 2kpq s THR 18 CO 0.05 -0.35 0.42 -0.51 -0.69 0.00 0.00 174.62 173.54 2kpq s ILE 19 N 2.34 5.18 -0.59 1.82 2.07 -0.34 -3.80 121.20 127.88 2kpq s ILE 19 Ca 0.16 0.74 -0.20 0.00 -1.41 0.00 0.00 60.65 59.94 2kpq s ILE 19 Cb -0.16 -3.75 0.09 0.00 0.13 0.00 0.00 42.46 38.78 2kpq s ILE 19 CO 0.14 0.22 0.73 -0.55 -1.91 0.00 0.00 174.94 173.58 2kpq s SER 20 N 1.15 6.19 0.33 4.50 0.15 -1.25 -0.92 113.70 123.85 2kpq s SER 20 Ca 0.19 -1.28 -0.26 0.00 0.70 0.00 0.00 55.95 55.30 2kpq s SER 20 Cb -0.15 -2.32 -0.10 0.00 -1.71 0.00 0.00 66.02 61.75 2kpq s SER 20 CO 0.08 -1.13 0.99 -0.76 1.20 0.00 0.00 173.24 173.62 2kpq s LEU 21 N 2.89 4.33 0.57 3.45 1.43 -0.69 -4.50 118.68 126.16 2kpq s LEU 21 Ca 0.14 1.94 0.25 0.00 -1.03 0.00 0.00 54.13 55.43 2kpq s LEU 21 Cb -0.22 -3.99 1.60 0.00 0.03 0.00 0.00 46.19 43.61 2kpq s LEU 21 CO 0.08 -0.16 2.17 -0.61 0.23 0.00 0.00 176.35 178.06 2kpq h GLN 22 N 3.14 0.00 0.00 1.70 4.15 -1.96 0.20 115.11 122.35 2kpq h GLN 22 Ca -0.47 0.00 0.00 0.00 0.77 0.00 0.00 58.65 58.95 2kpq h GLN 22 Cb 1.20 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.89 2kpq h GLN 22 CO 0.65 0.00 0.00 0.09 -1.93 0.00 0.00 178.83 177.64 2kpq n ASN 23 N -4.06 0.00 -0.12 -0.69 4.13 -1.26 -4.83 115.26 108.43 2kpq n ASN 23 Ca -0.01 -0.61 0.00 0.00 1.68 0.00 0.00 54.58 55.64 2kpq n ASN 23 Cb 0.18 -0.06 0.00 0.00 -1.54 0.00 0.00 39.78 38.37 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 0.55 1.11 3.04 7.41 0.00 0.69 -5.07 105.19 112.92 2kpq n GLY 24 Ca 0.17 -0.36 -0.32 0.00 0.00 0.00 0.00 46.02 45.52 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 -2.25 2.90 -0.80 4.61 0.00 -1.10 -4.96 121.76 120.16 2kpq s ALA 25 Ca 0.00 -2.46 -0.26 0.00 0.00 0.00 0.00 51.96 49.24 2kpq s ALA 25 Cb 0.00 -1.98 0.03 0.00 0.00 0.00 0.00 23.12 21.16 2kpq s ALA 25 CO 0.00 -1.65 1.40 -2.14 0.00 0.00 0.00 175.76 173.36 2kpq s PRO 26 N 0.95 3.21 -0.41 0.00 0.02 -1.26 -1.71 135.00 135.79 2kpq s PRO 26 Ca 0.09 -0.36 -0.22 0.00 0.02 0.00 0.00 61.00 60.52 2kpq s PRO 26 Cb -0.19 -4.50 0.02 0.00 0.02 0.00 0.00 34.50 29.84 2kpq s PRO 26 CO -0.07 -2.26 0.75 0.50 -0.33 0.00 0.00 177.00 175.59 2kpq s ARG 27 N 5.73 3.52 -0.45 5.54 3.52 -0.10 -4.84 118.95 131.87 2kpq s ARG 27 Ca 0.42 -0.01 -0.23 0.00 -0.13 0.00 0.00 55.73 55.78 2kpq s ARG 27 Cb -0.07 -3.89 0.03 0.00 -1.56 0.00 0.00 34.95 29.46 2kpq s ARG 27 CO 0.09 -0.99 0.81 0.42 -0.81 0.00 0.00 175.30 174.82 2kpq s ILE 28 N 3.12 4.62 -0.27 4.11 1.01 -1.26 -1.19 121.20 131.33 2kpq s ILE 28 Ca 0.29 0.48 -0.28 0.00 0.00 0.00 0.00 60.65 61.14 2kpq s ILE 28 Cb -0.13 -4.34 0.01 0.00 0.01 0.00 0.00 42.46 38.01 2kpq s ILE 28 CO 0.20 -0.74 0.98 -0.36 0.00 0.00 0.00 174.94 175.02 2kpq s PHE 29 N 3.37 3.25 -0.25 3.97 0.08 0.77 -4.88 117.98 124.29 2kpq s PHE 29 Ca 0.31 1.24 0.23 0.00 0.12 0.00 0.00 56.93 58.82 2kpq s PHE 29 Cb -0.12 -3.37 0.01 0.00 -0.57 0.00 0.00 43.02 38.98 2kpq s PHE 29 CO 0.23 -0.57 1.06 -0.91 -0.10 0.00 0.00 175.22 174.93 2kpq h ASN 30 N 7.79 0.00 -5.05 1.36 2.35 -1.93 -2.58 115.58 117.51 2kpq h ASN 30 Ca -0.21 -0.01 -0.16 0.00 -0.55 0.00 0.00 56.30 55.37 2kpq h ASN 30 Cb 1.07 0.00 -0.18 0.00 0.05 0.00 0.00 38.32 39.26 2kpq h ASN 30 CO 0.97 0.00 -0.69 -0.83 -1.65 0.00 0.00 177.43 175.23 2kpq s GLY 31 N -4.34 0.40 0.34 2.83 0.00 -1.26 -0.25 107.32 105.04 2kpq s GLY 31 Ca -0.00 -0.93 0.11 0.00 0.00 0.00 0.00 44.72 43.90 2kpq s GLY 31 CO 0.79 -1.02 1.77 -2.08 0.00 0.00 0.00 173.10 172.56 2kpq h VAL 32 N 3.85 1.31 -0.53 1.40 2.07 -1.47 -2.68 116.25 120.20 2kpq h VAL 32 Ca -0.33 -1.47 -0.08 0.00 0.82 0.00 0.00 66.70 65.64 2kpq h VAL 32 Cb 1.18 1.77 -0.02 0.00 -1.52 0.00 0.00 31.29 32.70 2kpq h VAL 32 CO 0.54 0.42 0.03 0.22 0.02 0.00 0.00 177.57 178.80 2kpq h TYR 33 N 0.02 0.94 -0.69 1.57 3.20 -1.87 -1.91 116.97 118.24 2kpq h TYR 33 Ca -0.00 -0.13 -0.03 0.00 3.14 0.00 0.00 58.73 61.71 2kpq h TYR 33 Cb 0.76 -0.26 -0.03 0.00 1.54 0.00 0.00 36.73 38.74 2kpq h TYR 33 CO 0.00 0.84 0.31 0.93 -1.64 0.00 0.00 178.16 178.60 2kpq h GLU 34 N 0.83 0.99 -0.14 1.82 5.08 -1.84 0.35 114.58 121.68 2kpq h GLU 34 Ca 0.16 -0.15 -0.02 0.00 -1.00 0.00 0.00 59.36 58.36 2kpq h GLU 34 Cb 0.45 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.52 2kpq h GLU 34 CO 0.02 0.78 0.02 0.00 -1.00 0.00 0.00 179.01 178.83 2kpq h ALA 35 N 1.35 0.18 -0.25 3.43 0.00 -1.43 -0.09 119.26 122.46 2kpq h ALA 35 Ca 0.24 -0.16 0.02 0.00 0.00 0.00 0.00 54.91 55.01 2kpq h ALA 35 Cb 0.14 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.85 2kpq h ALA 35 CO -0.03 -0.16 0.09 0.35 0.00 0.00 0.00 179.25 179.50 2kpq h PHE 36 N 0.00 0.16 -0.07 0.00 3.57 -0.85 -1.63 116.94 118.12 2kpq h PHE 36 Ca 0.04 0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.57 2kpq h PHE 36 Cb 0.30 -0.03 -0.02 0.00 2.79 0.00 0.00 35.95 38.99 2kpq h PHE 36 CO 0.02 0.07 -0.05 0.22 -2.23 0.00 0.00 178.31 176.35 2kpq h ASP 37 N 0.20 -0.15 -0.66 0.41 1.82 -0.23 -2.85 116.42 114.96 2kpq h ASP 37 Ca 0.11 0.03 0.02 0.00 -0.39 0.00 0.00 57.03 56.80 2kpq h ASP 37 Cb 0.07 0.08 -0.04 0.00 0.68 0.00 0.00 39.33 40.12 2kpq h ASP 37 CO -0.11 -0.06 0.42 0.15 -1.61 0.00 0.00 179.24 178.03 2kpq h PHE 38 N -0.05 0.79 -0.70 0.28 3.57 -0.81 0.67 116.94 120.70 2kpq h PHE 38 Ca 0.04 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.60 2kpq h PHE 38 Cb 0.11 -0.26 -0.04 0.00 2.79 0.00 0.00 35.95 38.55 2kpq h PHE 38 CO -0.15 0.47 0.46 -0.07 -2.23 0.00 0.00 178.31 176.79 2kpq h LEU 39 N 0.84 0.73 0.00 0.59 3.38 -1.08 0.00 115.31 119.77 2kpq h LEU 39 Ca 0.26 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.22 2kpq h LEU 39 Cb -0.03 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.55 2kpq h LEU 39 CO -0.08 0.50 -0.88 0.00 0.09 0.00 0.00 178.44 178.07 2kpq n GLN 40 N -4.46 0.16 -0.04 1.13 6.02 -0.97 -3.77 117.38 115.45 2kpq n GLN 40 Ca 0.09 -0.00 -0.00 0.00 -0.01 0.00 0.00 57.00 57.07 2kpq n GLN 40 Cb 0.12 -1.55 -0.00 0.00 1.02 0.00 0.00 30.24 29.83 2kpq n GLN 40 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 2kpq h HIS 41 N 0.00 0.00 -1.21 1.08 3.86 0.14 -3.46 115.15 115.56 2kpq h HIS 41 Ca 0.00 0.00 -0.05 0.00 -1.16 0.00 0.00 60.37 59.16 2kpq h HIS 41 Cb 0.62 0.00 -0.23 0.00 1.06 0.00 0.00 27.41 28.86 2kpq h HIS 41 CO 0.00 0.00 -0.43 -2.00 0.86 0.00 0.00 177.93 176.36 2kpq s GLU 42 N -1.46 0.54 -0.67 2.45 2.12 -0.11 -5.08 118.70 116.49 2kpq s GLU 42 Ca -0.00 0.34 -0.16 0.00 0.36 0.00 0.00 54.97 55.51 2kpq s GLU 42 Cb 0.00 0.07 0.16 0.00 0.26 0.00 0.00 34.13 34.62 2kpq s GLU 42 CO 0.00 -1.06 0.66 -0.46 -0.54 0.00 0.00 175.26 173.86 2kpq s TRP 43 N 2.64 3.39 -0.41 5.30 -0.11 -1.25 -4.73 118.94 123.78 2kpq s TRP 43 Ca 0.11 -1.50 0.26 0.00 1.22 0.00 0.00 56.10 56.18 2kpq s TRP 43 Cb -0.10 -3.86 0.75 0.00 -1.50 0.00 0.00 33.47 28.75 2kpq s TRP 43 CO -0.25 -1.07 1.74 -1.00 -4.62 0.00 0.00 176.95 171.75 2kpq h PRO 44 N 8.53 0.00 0.00 5.86 0.13 -1.94 -3.45 132.00 141.13 2kpq h PRO 44 Ca -0.13 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.00 2kpq h PRO 44 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 2kpq h PRO 44 CO 0.95 0.00 0.00 0.00 -0.23 0.00 0.00 178.00 178.72 2kpq n ALA 45 N -1.98 0.00 -2.36 -0.56 0.00 -1.26 -5.05 120.51 109.30 2kpq n ALA 45 Ca 0.03 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.28 2kpq n ALA 45 Cb 0.42 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.78 2kpq n ALA 45 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2kpq s ARG 46 N -1.22 1.58 0.00 0.00 0.52 -1.26 -4.99 118.95 113.57 2kpq s ARG 46 Ca 0.00 -1.89 0.00 0.00 -0.52 0.00 0.00 55.73 53.32 2kpq s ARG 46 Cb 0.00 -0.31 0.00 0.00 0.52 0.00 0.00 34.95 35.16 2kpq s ARG 46 CO 0.00 -0.37 0.00 0.41 0.02 0.00 0.00 175.30 175.36 2kpq n GLY 47 N -0.59 0.54 7.00 -3.53 0.00 -1.26 -3.61 105.19 103.73 2kpq n GLY 47 Ca -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.00 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 0.21 1.61 2.03 -1.26 -1.60 116.55 117.54 2kpq n ASP 48 Ca 0.00 0.00 0.10 0.00 0.52 0.00 0.00 54.79 55.41 2kpq n ASP 48 Cb 0.00 0.00 0.26 0.00 -0.72 0.00 0.00 41.12 40.66 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 -0.22 -0.67 3.08 -1.98 -2.46 114.38 112.13 2kpq h ARG 49 Ca 0.00 0.00 -0.08 0.00 0.07 0.00 0.00 59.98 59.97 2kpq h ARG 49 Cb 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.04 2kpq h ARG 49 CO 0.00 0.16 -0.20 0.00 -1.07 0.00 0.00 179.97 178.85 2kpq h ALA 50 N 1.84 1.25 -0.38 0.04 0.00 -1.70 0.27 119.26 120.59 2kpq h ALA 50 Ca -0.00 -0.30 -0.07 0.00 0.00 0.00 0.00 54.91 54.55 2kpq h ALA 50 Cb 0.98 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.64 2kpq h ALA 50 CO 0.02 0.49 -0.02 1.25 0.00 0.00 0.00 179.25 180.99 2kpq h HIS 51 N 0.35 0.75 -0.46 0.00 -0.00 -1.60 -2.30 115.15 111.89 2kpq h HIS 51 Ca 0.06 -0.14 -0.07 0.00 -0.00 0.00 0.00 60.37 60.22 2kpq h HIS 51 Cb 0.56 -0.19 -0.02 0.00 -0.00 0.00 0.00 27.41 27.76 2kpq h HIS 51 CO 0.01 0.79 0.01 0.93 -0.00 0.00 0.00 177.93 179.67 2kpq h GLU 52 N 0.50 0.80 -0.67 5.26 5.08 -1.00 -2.43 114.58 122.11 2kpq h GLU 52 Ca 0.10 -0.25 0.07 0.00 -1.00 0.00 0.00 59.36 58.28 2kpq h GLU 52 Cb 0.50 -0.08 -0.06 0.00 0.50 0.00 0.00 28.75 29.62 2kpq h GLU 52 CO 0.02 0.85 0.36 1.96 -1.00 0.00 0.00 179.01 181.21 2kpq h GLN 53 N 0.65 0.64 -0.11 2.33 4.20 -0.43 0.21 115.11 122.60 2kpq h GLN 53 Ca 0.13 -0.04 0.02 0.00 0.06 0.00 0.00 58.65 58.82 2kpq h GLN 53 Cb 0.48 -0.14 -0.02 0.00 0.30 0.00 0.00 27.48 28.10 2kpq h GLN 53 CO 0.02 0.42 -0.01 0.00 -0.67 0.00 0.00 178.83 178.59 2kpq h ALA 54 N 1.37 0.09 0.09 3.87 0.00 -1.24 -0.33 119.26 123.10 2kpq h ALA 54 Ca 0.31 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.26 2kpq h ALA 54 Cb 0.23 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 2kpq h ALA 54 CO -0.20 -0.47 -0.08 -0.07 0.00 0.00 0.00 179.25 178.43 2kpq h LEU 55 N 0.02 -0.20 -0.41 0.00 3.38 -0.90 -0.36 115.31 116.84 2kpq h LEU 55 Ca 0.05 0.02 0.06 0.00 0.09 0.00 0.00 57.88 58.10 2kpq h LEU 55 Cb 0.07 0.07 -0.05 0.00 0.09 0.00 0.00 40.66 40.84 2kpq h LEU 55 CO -0.10 -0.12 0.11 -0.09 0.09 0.00 0.00 178.44 178.32 2kpq h ARG 56 N -0.18 0.24 -0.34 1.13 2.43 -0.40 -0.37 114.38 116.89 2kpq h ARG 56 Ca 0.00 -0.01 -0.13 0.00 -0.81 0.00 0.00 59.98 59.03 2kpq h ARG 56 Cb 0.17 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.65 2kpq h ARG 56 CO -0.02 0.16 -0.32 -0.07 -1.51 0.00 0.00 179.97 178.21 2kpq h LEU 57 N 0.25 0.79 -0.46 3.80 3.38 -0.94 -0.14 115.31 121.99 2kpq h LEU 57 Ca 0.19 -0.32 -0.00 0.00 0.09 0.00 0.00 57.88 57.84 2kpq h LEU 57 Cb 0.22 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 2kpq h LEU 57 CO -0.23 1.04 0.27 0.00 0.09 0.00 0.00 178.44 179.61 2kpq h ARG 59 N 0.61 0.45 0.00 0.00 2.43 -0.93 -2.17 114.38 114.77 2kpq h ARG 59 Ca 0.16 -0.25 -0.08 0.00 -0.81 0.00 0.00 59.98 59.00 2kpq h ARG 59 Cb 0.01 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.56 2kpq h ARG 59 CO -0.03 0.83 -0.37 0.00 -1.51 0.00 0.00 179.97 178.89 2kpq h ALA 60 N 1.13 1.25 -0.21 2.80 0.00 -0.66 -1.22 119.26 122.34 2kpq h ALA 60 Ca 0.02 -0.34 -0.15 0.00 0.00 0.00 0.00 54.91 54.44 2kpq h ALA 60 Cb 0.98 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.70 2kpq h ALA 60 CO 0.09 0.47 -0.48 0.77 0.00 0.00 0.00 179.25 180.10 2kpq h SER 61 N 0.00 0.60 0.35 0.00 0.02 -0.43 -1.11 113.55 112.98 2kpq h SER 61 Ca -0.00 -0.29 -0.07 0.00 -0.84 0.00 0.00 61.79 60.59 2kpq h SER 61 Cb 0.72 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 63.08 2kpq h SER 61 CO 0.05 0.98 -0.31 -0.07 -1.14 0.00 0.00 176.83 176.34 2kpq h LEU 62 N 0.44 0.00 -0.39 5.07 3.38 -0.74 -0.55 115.31 122.53 2kpq h LEU 62 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 2kpq h LEU 62 Cb 1.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.75 2kpq h LEU 62 CO 0.09 0.31 0.00 0.23 0.09 0.00 0.00 178.44 179.16 2kpq n MET 63 N -4.10 0.19 -0.60 1.13 2.81 -0.53 -4.70 117.12 111.32 2kpq n MET 63 Ca -0.02 0.32 0.00 0.00 -1.81 0.00 0.00 57.70 56.19 2kpq n MET 63 Cb 0.36 -1.80 0.00 0.00 -0.71 0.00 0.00 33.22 31.08 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 0.47 0.68 0.11 3.03 0.00 -0.21 -4.96 105.19 104.31 2kpq n GLY 64 Ca 0.04 -0.21 -0.23 0.00 0.00 0.00 0.00 46.02 45.62 2kpq n GLY 64 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kpq n ASP 65 N 0.37 1.88 -4.70 1.61 8.00 -0.45 -4.89 116.55 118.37 2kpq n ASP 65 Ca 0.00 0.41 -0.41 0.00 0.71 0.00 0.00 54.79 55.50 2kpq n ASP 65 Cb 0.00 -0.94 -0.04 0.00 -0.02 0.00 0.00 41.12 40.12 2kpq n ASP 65 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 2kpq s VAL 66 N -2.39 4.96 0.62 2.53 1.01 -1.09 -4.96 120.40 121.07 2kpq s VAL 66 Ca -0.31 1.66 -0.14 0.00 0.00 0.00 0.00 61.98 63.20 2kpq s VAL 66 Cb 0.08 -4.14 -0.03 0.00 0.00 0.00 0.00 36.38 32.29 2kpq s VAL 66 CO 0.57 0.17 1.05 0.00 0.00 0.00 0.00 175.10 176.90 2kpq s ALA 67 N 1.17 2.78 0.25 5.51 0.00 -1.26 -4.44 121.76 125.76 2kpq s ALA 67 Ca 0.42 0.25 -0.04 0.00 0.00 0.00 0.00 51.96 52.59 2kpq s ALA 67 Cb -0.18 -3.19 0.40 0.00 0.00 0.00 0.00 23.12 20.15 2kpq s ALA 67 CO 0.20 -0.87 1.82 0.78 0.00 0.00 0.00 175.76 177.68 2kpq h GLY 68 N 0.09 1.31 0.81 0.00 0.00 -1.96 -1.97 103.07 101.35 2kpq h GLY 68 Ca -0.46 -0.33 -0.01 0.00 0.00 0.00 0.00 47.33 46.54 2kpq h GLY 68 CO 0.58 0.14 0.02 0.83 0.00 0.00 0.00 176.54 178.11 2kpq h GLU 69 N 0.82 0.12 -0.31 4.80 5.08 -1.99 -1.38 114.58 121.73 2kpq h GLU 69 Ca 0.40 -0.03 0.05 0.00 -1.00 0.00 0.00 59.36 58.78 2kpq h GLU 69 Cb 0.36 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.55 2kpq h GLU 69 CO -0.24 0.30 0.05 0.82 -1.00 0.00 0.00 179.01 178.94 2kpq h ILE 70 N -0.08 0.84 -0.83 3.13 2.04 -1.83 0.19 117.51 120.97 2kpq h ILE 70 Ca 0.02 -0.05 -0.02 0.00 1.00 0.00 0.00 64.86 65.81 2kpq h ILE 70 Cb 0.23 0.67 -0.04 0.00 -0.74 0.00 0.00 36.82 36.94 2kpq h ILE 70 CO -0.00 0.03 0.44 0.00 0.00 0.00 0.00 178.15 178.61 2kpq h ALA 71 N 1.23 1.06 0.15 1.87 0.00 -1.30 -1.67 119.26 120.60 2kpq h ALA 71 Ca 0.14 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 2kpq h ALA 71 Cb 0.16 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 17.62 2kpq h ALA 71 CO -0.20 0.59 -0.07 -0.09 0.00 0.00 0.00 179.25 179.48 2kpq h ARG 72 N 1.16 -0.20 -0.92 0.00 2.43 -0.48 -1.68 114.38 114.69 2kpq h ARG 72 Ca 0.29 0.01 0.03 0.00 -0.81 0.00 0.00 59.98 59.50 2kpq h ARG 72 Cb 0.06 0.04 -0.05 0.00 -0.42 0.00 0.00 29.97 29.60 2kpq h ARG 72 CO -0.04 0.17 0.61 1.15 -1.51 0.00 0.00 179.97 180.34 2kpq h THR 73 N -0.60 1.18 -0.09 0.20 2.02 -0.59 0.68 112.91 115.70 2kpq h THR 73 Ca -0.02 -0.41 -0.11 0.00 0.77 0.00 0.00 66.41 66.64 2kpq h THR 73 Cb 0.46 -0.11 -0.01 0.00 -1.74 0.00 0.00 68.15 66.74 2kpq h THR 73 CO 0.03 0.22 -0.45 0.00 0.37 0.00 0.00 175.52 175.69 2kpq h ALA 74 N 1.45 1.07 -0.01 6.16 0.00 -1.31 -2.45 119.26 124.16 2kpq h ALA 74 Ca 0.36 -0.44 -0.14 0.00 0.00 0.00 0.00 54.91 54.70 2kpq h ALA 74 Cb -0.02 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 2kpq h ALA 74 CO -0.10 0.62 -0.62 0.35 0.00 0.00 0.00 179.25 179.49 2kpq h PHE 75 N 0.18 0.07 -0.66 0.00 3.57 -0.18 -1.33 116.94 118.60 2kpq h PHE 75 Ca 0.01 -0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.46 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 0.01 0.66 0.32 0.28 -2.23 0.00 0.00 178.31 177.36 2kpq h VAL 76 N 0.04 1.22 -0.46 1.41 2.07 -0.54 0.24 116.25 120.24 2kpq h VAL 76 Ca -0.01 -0.62 -0.09 0.00 0.82 0.00 0.00 66.70 66.81 2kpq h VAL 76 Cb 1.11 0.42 -0.02 0.00 -1.52 0.00 0.00 31.29 31.28 2kpq h VAL 76 CO 0.08 0.26 -0.08 0.00 0.02 0.00 0.00 177.57 177.85 2kpq h ALA 77 N 1.15 1.01 -0.20 1.67 0.00 -1.18 -0.39 119.26 121.31 2kpq h ALA 77 Ca 0.23 -0.30 -0.04 0.00 0.00 0.00 0.00 54.91 54.79 2kpq h ALA 77 Cb 0.11 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 2kpq h ALA 77 CO -0.03 0.60 -0.04 0.00 0.00 0.00 0.00 179.25 179.78 2kpq h ALA 78 N 1.18 0.27 0.00 0.00 0.00 -0.77 -2.76 119.26 117.18 2kpq h ALA 78 Ca 0.13 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.76 2kpq h ALA 78 Cb 0.56 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.27 2kpq h ALA 78 CO 0.03 0.03 -0.16 0.66 0.00 0.00 0.00 179.25 179.82 2kpq h SER 79 N 0.10 0.00 -0.44 0.00 4.64 -0.45 -0.46 113.55 116.93 2kpq h SER 79 Ca 0.05 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.36 2kpq h SER 79 Cb 0.47 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.54 2kpq h SER 79 CO 0.02 0.16 0.23 -0.09 -0.87 0.00 0.00 176.83 176.28 2kpq h ARG 80 N 0.00 0.62 0.00 4.77 2.43 -0.86 -1.72 114.38 119.63 2kpq h ARG 80 Ca -0.00 -0.08 -0.09 0.00 -0.81 0.00 0.00 59.98 59.00 2kpq h ARG 80 Cb 0.64 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 30.06 2kpq h ARG 80 CO 0.02 0.51 -0.44 0.37 -1.51 0.00 0.00 179.97 178.92 2kpq h GLN 81 N 0.58 0.00 0.64 0.20 4.15 -1.15 -3.33 115.11 116.19 2kpq h GLN 81 Ca 0.15 0.00 -0.03 0.00 0.77 0.00 0.00 58.65 59.54 2kpq h GLN 81 Cb 0.08 0.00 0.01 0.00 0.21 0.00 0.00 27.48 27.77 2kpq h GLN 81 CO -0.02 0.44 -0.31 0.00 -1.93 0.00 0.00 178.83 177.01 2kpq h ALA 82 N 1.56 -0.86 0.00 3.38 0.00 -0.74 -3.44 119.26 119.16 2kpq h ALA 82 Ca -0.00 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.70 2kpq h ALA 82 Cb 1.23 0.33 0.00 0.00 0.00 0.00 0.00 17.79 19.35 2kpq h ALA 82 CO 0.06 -0.87 0.00 1.58 0.00 0.00 0.00 179.25 180.02 2kpq n HIS 83 N -5.38 -2.13 -3.25 0.00 -0.00 -0.68 -4.07 115.22 99.71 2kpq n HIS 83 Ca -0.12 0.30 -0.04 0.00 0.46 0.00 0.00 57.72 58.31 2kpq n HIS 83 Cb 0.36 0.99 -0.04 0.00 -0.12 0.00 0.00 29.99 31.19 2kpq n HIS 83 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 2kpq s LEU 85 N 2.58 4.16 0.33 0.00 2.34 -1.15 -3.80 118.68 123.13 2kpq s LEU 85 Ca 0.10 2.71 0.03 0.00 0.06 0.00 0.00 54.13 57.04 2kpq s LEU 85 Cb -0.11 -3.95 -0.06 0.00 -0.56 0.00 0.00 46.19 41.51 2kpq s LEU 85 CO -0.27 -0.98 0.08 -0.04 -1.06 0.00 0.00 176.35 174.07 2kpq s MET 86 N -2.36 1.65 0.15 1.48 -1.94 -1.25 -4.97 119.30 112.06 2kpq s MET 86 Ca 0.59 -1.93 0.01 0.00 -1.71 0.00 0.00 55.69 52.66 2kpq s MET 86 Cb -0.39 -0.72 0.01 0.00 2.01 0.00 0.00 34.83 35.74 2kpq s MET 86 CO 0.50 -0.25 0.09 0.39 -0.01 0.00 0.00 175.02 175.74 2kpq n GLU 87 N -0.68 1.33 -3.92 2.03 1.02 -1.26 -4.66 120.64 114.50 2kpq n GLU 87 Ca -0.02 -0.93 -0.35 0.00 -0.02 0.00 0.00 57.16 55.84 2kpq n GLU 87 Cb 0.66 0.12 -0.09 0.00 -0.02 0.00 0.00 31.44 32.12 2kpq n GLU 87 CO 0.00 0.00 0.00 0.16 1.18 0.00 0.00 177.13 178.47 2kpq s ASP 88 N -1.85 5.91 0.10 1.62 -4.77 -1.26 -4.15 116.67 112.27 2kpq s ASP 88 Ca 0.07 0.19 -0.30 0.00 -3.30 0.00 0.00 52.55 49.21 2kpq s ASP 88 Cb -0.01 -1.99 -0.06 0.00 -1.09 0.00 0.00 42.92 39.78 2kpq s ASP 88 CO 0.04 0.22 1.07 -0.75 0.70 0.00 0.00 175.17 176.46 2kpq s LYS 89 N 0.08 4.56 0.60 2.11 2.20 -1.26 -4.91 119.74 123.13 2kpq s LYS 89 Ca 0.07 1.62 0.38 0.00 -0.36 0.00 0.00 55.97 57.68 2kpq s LYS 89 Cb -0.12 -3.35 1.78 0.00 -1.51 0.00 0.00 37.83 34.63 2kpq s LYS 89 CO 0.00 -0.01 2.14 0.00 -0.36 0.00 0.00 175.35 177.12 2kpq h ALA 90 N 6.00 1.00 -0.78 3.13 0.00 -2.03 -3.33 119.26 123.25 2kpq h ALA 90 Ca -0.43 -0.00 -0.69 0.00 0.00 0.00 0.00 54.91 53.79 2kpq h ALA 90 Cb 1.21 -0.00 -0.08 0.00 0.00 0.00 0.00 17.79 18.92 2kpq h ALA 90 CO 0.75 0.00 2.30 -1.91 0.00 0.00 0.00 179.25 180.39 2kpq n GLU 91 N -3.09 3.16 0.02 0.00 2.13 -1.26 -4.37 120.64 117.23 2kpq n GLU 91 Ca -0.01 -3.22 0.00 0.00 0.66 0.00 0.00 57.16 54.60 2kpq n GLU 91 Cb 0.22 -3.41 0.00 0.00 0.27 0.00 0.00 31.44 28.51 2kpq n GLU 91 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 2kpq n ALA 92 N 7.66 3.00 -0.88 4.31 0.00 -1.25 -5.08 120.51 128.26 2kpq n ALA 92 Ca 0.48 0.00 -0.31 0.00 0.00 0.00 0.00 53.44 53.62 2kpq n ALA 92 Cb 0.44 0.27 0.15 0.00 0.00 0.00 0.00 19.45 20.31 2kpq n ALA 92 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 2kpq s PRO 93 N -2.00 1.27 0.16 0.00 0.04 -1.26 -4.95 135.00 128.26 2kpq s PRO 93 Ca 0.00 1.35 -0.11 0.00 0.04 0.00 0.00 61.00 62.28 2kpq s PRO 93 Cb 0.00 -1.77 0.03 0.00 0.04 0.00 0.00 34.50 32.80 2kpq s PRO 93 CO 0.00 -2.39 1.60 -0.91 0.04 0.00 0.00 177.00 175.34 2kpq h ASN 94 N -1.69 0.97 -3.75 6.66 2.35 -1.98 -3.43 115.58 114.72 2kpq h ASN 94 Ca -0.45 -0.33 -0.68 0.00 -0.55 0.00 0.00 56.30 54.29 2kpq h ASN 94 Cb 1.26 -0.26 -0.21 0.00 0.05 0.00 0.00 38.32 39.17 2kpq h ASN 94 CO 0.46 1.06 -0.85 -0.89 -1.65 0.00 0.00 177.43 175.57 2kpq s THR 95 N -4.93 2.42 -0.30 2.81 2.01 -1.26 -5.12 115.64 111.27 2kpq s THR 95 Ca -0.12 -1.74 -0.12 0.00 0.31 0.00 0.00 61.69 60.01 2kpq s THR 95 Cb 0.12 -2.10 -0.04 0.00 0.01 0.00 0.00 72.50 70.50 2kpq s THR 95 CO 0.85 0.06 0.24 -0.63 -0.69 0.00 0.00 174.62 174.45 2kpq s ILE 96 N -1.18 5.27 0.08 1.82 1.01 -1.26 -4.99 121.20 121.95 2kpq s ILE 96 Ca 0.16 0.09 -0.22 0.00 0.00 0.00 0.00 60.65 60.68 2kpq s ILE 96 Cb -0.10 -3.63 -0.12 0.00 0.01 0.00 0.00 42.46 38.61 2kpq s ILE 96 CO 0.08 0.13 1.63 0.00 0.00 0.00 0.00 174.94 176.77 2kpq h ALA 97 N 8.39 0.13 -2.00 9.38 0.00 -1.99 -3.35 119.26 129.83 2kpq h ALA 97 Ca -0.33 -0.08 -0.70 0.00 0.00 0.00 0.00 54.91 53.80 2kpq h ALA 97 Cb 1.17 -0.04 -0.18 0.00 0.00 0.00 0.00 17.79 18.74 2kpq h ALA 97 CO 0.60 -0.29 0.75 -1.12 0.00 0.00 0.00 179.25 179.19 2kpq s SER 98 N -5.46 6.62 0.00 0.00 0.01 -1.26 -4.84 113.70 108.77 2kpq s SER 98 Ca -0.14 -2.07 0.00 0.00 1.31 0.00 0.00 55.95 55.06 2kpq s SER 98 Cb 0.06 -2.38 0.00 0.00 0.21 0.00 0.00 66.02 63.91 2kpq s SER 98 CO 0.69 -1.03 0.00 0.61 0.41 0.00 0.00 173.24 173.92 2kpq n GLY 99 N 5.35 0.76 0.00 3.44 0.00 -1.26 -5.25 105.19 108.24 2kpq n GLY 99 Ca 0.22 -1.67 0.00 0.00 0.00 0.00 0.00 46.02 44.57 2kpq n GLY 99 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76