#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 0.46 -5.72 0.03 5.08 -2.13 -3.43 114.58 108.87 2kpq h GLU 2 Ca 0.00 -0.44 -0.61 0.00 -1.00 0.00 0.00 59.36 57.31 2kpq h GLU 2 Cb 0.00 0.11 -0.08 0.00 0.50 0.00 0.00 28.75 29.28 2kpq h GLU 2 CO 0.00 1.08 -0.29 0.08 -1.00 0.00 0.00 179.01 178.88 2kpq s VAL 3 N -3.43 5.23 0.09 3.13 1.01 -1.26 -5.08 120.40 120.10 2kpq s VAL 3 Ca -0.06 0.63 -0.18 0.00 0.00 0.00 0.00 61.98 62.36 2kpq s VAL 3 Cb 0.09 -3.64 -0.07 0.00 0.00 0.00 0.00 36.38 32.77 2kpq s VAL 3 CO 0.86 0.49 0.56 -1.10 0.00 0.00 0.00 175.10 175.92 2kpq s GLN 4 N -0.32 4.14 -0.52 2.72 -1.52 -1.26 -5.04 119.66 117.86 2kpq s GLN 4 Ca 0.20 0.67 -0.17 0.00 -1.95 0.00 0.00 55.36 54.11 2kpq s GLN 4 Cb -0.14 -3.15 0.09 0.00 -0.22 0.00 0.00 33.01 29.59 2kpq s GLN 4 CO 0.08 0.60 0.51 -1.54 -0.25 0.00 0.00 175.29 174.69 2kpq s SER 5 N -1.27 6.18 0.23 5.90 1.04 -1.26 -5.05 113.70 119.46 2kpq s SER 5 Ca 0.31 -1.42 0.07 0.00 0.48 0.00 0.00 55.95 55.39 2kpq s SER 5 Cb -0.18 -2.23 -0.04 0.00 0.10 0.00 0.00 66.02 63.67 2kpq s SER 5 CO 0.19 -0.82 0.17 -0.04 0.98 0.00 0.00 173.24 173.71 2kpq s MET 6 N 1.95 2.89 0.16 4.02 -1.94 -1.26 -5.13 119.30 119.99 2kpq s MET 6 Ca 0.07 -1.02 0.10 0.00 -1.71 0.00 0.00 55.69 53.13 2kpq s MET 6 Cb -0.25 -2.57 -0.04 0.00 2.01 0.00 0.00 34.83 33.98 2kpq s MET 6 CO 0.06 0.42 -0.20 -0.51 -0.01 0.00 0.00 175.02 174.79 2kpq s LEU 7 N -3.62 2.60 -0.19 -0.03 1.43 -1.26 -5.11 118.68 112.50 2kpq s LEU 7 Ca 0.32 -0.70 -0.22 0.00 -1.03 0.00 0.00 54.13 52.50 2kpq s LEU 7 Cb -0.08 -1.38 -0.02 0.00 0.03 0.00 0.00 46.19 44.73 2kpq s LEU 7 CO 0.24 0.14 0.67 -0.76 0.23 0.00 0.00 176.35 176.88 2kpq s LEU 8 N -2.46 4.15 0.52 1.79 1.43 -1.26 -5.05 118.68 117.79 2kpq s LEU 8 Ca 0.20 0.90 0.02 0.00 -1.03 0.00 0.00 54.13 54.22 2kpq s LEU 8 Cb -0.09 -2.96 0.03 0.00 0.03 0.00 0.00 46.19 43.19 2kpq s LEU 8 CO 0.10 -0.30 0.74 0.54 0.23 0.00 0.00 176.35 177.66 2kpq s ASN 9 N 1.19 5.38 -0.71 2.29 4.22 -1.26 -4.99 114.94 121.06 2kpq s ASN 9 Ca 0.31 -0.04 -0.26 0.00 -2.14 0.00 0.00 52.86 50.73 2kpq s ASN 9 Cb -0.16 -0.91 -0.01 0.00 1.28 0.00 0.00 41.25 41.46 2kpq s ASN 9 CO 0.11 -1.05 1.71 -1.81 -2.04 0.00 0.00 177.10 174.01 2kpq s ASP 10 N -4.40 5.54 -0.43 3.54 1.11 -1.26 -4.84 116.67 115.94 2kpq s ASP 10 Ca 0.56 -0.12 -0.25 0.00 0.18 0.00 0.00 52.55 52.93 2kpq s ASP 10 Cb -0.10 -2.54 0.02 0.00 1.07 0.00 0.00 42.92 41.37 2kpq s ASP 10 CO 0.38 -2.25 0.90 0.68 1.18 0.00 0.00 175.17 176.05 2kpq s VAL 11 N 8.16 4.54 0.42 -1.27 -7.23 -1.26 -5.01 120.40 118.75 2kpq s VAL 11 Ca 0.58 0.83 -0.16 0.00 -1.81 0.00 0.00 61.98 61.43 2kpq s VAL 11 Cb -0.10 -4.38 -0.09 0.00 0.56 0.00 0.00 36.38 32.38 2kpq s VAL 11 CO 0.14 -0.71 0.86 -0.54 -0.31 0.00 0.00 175.10 174.54 2kpq s LYS 12 N 3.58 3.99 0.24 4.82 3.01 -1.26 -0.96 119.74 133.16 2kpq s LYS 12 Ca 0.36 0.81 -0.28 0.00 -1.01 0.00 0.00 55.97 55.85 2kpq s LYS 12 Cb -0.11 -2.28 -0.09 0.00 -1.01 0.00 0.00 37.83 34.34 2kpq s LYS 12 CO 0.23 -0.05 0.90 -1.58 0.51 0.00 0.00 175.35 175.36 2kpq s TRP 13 N -2.29 3.91 0.30 3.18 0.51 0.13 -4.79 118.94 119.88 2kpq s TRP 13 Ca 0.57 1.81 0.07 0.00 -2.12 0.00 0.00 56.10 56.43 2kpq s TRP 13 Cb -0.10 -2.91 0.48 0.00 -0.81 0.00 0.00 33.47 30.13 2kpq s TRP 13 CO 0.23 0.42 1.71 0.93 -0.51 0.00 0.00 176.95 179.74 2kpq h GLU 14 N 3.98 0.21 -3.64 4.98 4.39 -1.93 -3.40 114.58 119.17 2kpq h GLU 14 Ca -0.46 -0.10 -0.54 0.00 0.34 0.00 0.00 59.36 58.61 2kpq h GLU 14 Cb 1.20 -0.00 -0.40 0.00 -0.10 0.00 0.00 28.75 29.45 2kpq h GLU 14 CO 0.67 0.59 -0.77 0.15 -1.16 0.00 0.00 179.01 178.49 2kpq s LYS 15 N -4.14 0.78 0.55 2.33 1.02 -1.26 -5.13 119.74 113.89 2kpq s LYS 15 Ca -0.04 -0.56 -0.19 0.00 0.02 0.00 0.00 55.97 55.19 2kpq s LYS 15 Cb 0.13 -2.15 -0.08 0.00 -0.52 0.00 0.00 37.83 35.21 2kpq s LYS 15 CO 0.77 -0.68 0.68 -2.30 -0.92 0.00 0.00 175.35 172.90 2kpq n PRO 16 N 4.98 0.69 -4.70 -1.68 -0.02 -1.26 -5.00 135.00 128.01 2kpq n PRO 16 Ca -0.09 0.26 -0.33 0.00 -2.02 0.00 0.00 63.50 61.33 2kpq n PRO 16 Cb 0.46 -1.83 -0.14 0.00 -0.02 0.00 0.00 33.50 31.97 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 -1.60 3.20 -0.61 -1.45 1.01 -1.21 -4.93 120.40 114.79 2kpq s VAL 17 Ca 0.70 -0.61 -0.16 0.00 0.00 0.00 0.00 61.98 61.91 2kpq s VAL 17 Cb -0.46 -2.35 0.15 0.00 0.00 0.00 0.00 36.38 33.71 2kpq s VAL 17 CO 0.53 0.52 0.58 0.42 0.00 0.00 0.00 175.10 177.15 2kpq s THR 18 N 0.37 5.28 -0.53 3.92 -4.23 -1.25 -0.97 115.64 118.22 2kpq s THR 18 Ca -0.10 -1.70 -0.23 0.00 -1.18 0.00 0.00 61.69 58.49 2kpq s THR 18 Cb -0.16 -4.38 0.04 0.00 1.34 0.00 0.00 72.50 69.34 2kpq s THR 18 CO 0.05 -0.93 0.84 -0.51 -0.54 0.00 0.00 174.62 173.54 2kpq s ILE 19 N 1.34 4.54 -0.43 2.99 2.07 0.22 -4.13 121.20 127.80 2kpq s ILE 19 Ca 0.07 0.11 -0.29 0.00 -1.41 0.00 0.00 60.65 59.14 2kpq s ILE 19 Cb -0.25 -4.45 0.02 0.00 0.13 0.00 0.00 42.46 37.91 2kpq s ILE 19 CO 0.00 -0.99 1.21 -0.55 -1.91 0.00 0.00 174.94 172.71 2kpq s SER 20 N 2.71 6.59 0.38 4.50 0.15 -1.25 -1.47 113.70 125.32 2kpq s SER 20 Ca 0.27 0.66 -0.09 0.00 0.70 0.00 0.00 55.95 57.49 2kpq s SER 20 Cb -0.14 -2.55 -0.06 0.00 -1.71 0.00 0.00 66.02 61.56 2kpq s SER 20 CO 0.18 -1.25 0.72 -0.76 1.20 0.00 0.00 173.24 173.33 2kpq s LEU 21 N 4.61 3.88 0.42 3.45 1.43 -0.85 -4.52 118.68 127.09 2kpq s LEU 21 Ca 0.51 1.04 0.29 0.00 -1.03 0.00 0.00 54.13 54.94 2kpq s LEU 21 Cb -0.10 -3.90 1.52 0.00 0.03 0.00 0.00 46.19 43.74 2kpq s LEU 21 CO 0.30 -0.36 1.87 -0.61 0.23 0.00 0.00 176.35 177.78 2kpq h GLN 22 N 1.32 0.00 0.00 1.70 5.75 -1.89 0.77 115.11 122.76 2kpq h GLN 22 Ca -0.47 0.00 -0.00 0.00 -0.15 0.00 0.00 58.65 58.03 2kpq h GLN 22 Cb 1.19 0.00 -0.00 0.00 1.07 0.00 0.00 27.48 29.74 2kpq h GLN 22 CO 0.64 0.00 -0.01 -0.91 -2.65 0.00 0.00 178.83 175.91 2kpq h ASN 23 N 0.00 0.00 0.00 -0.69 4.21 -1.99 -3.46 115.58 113.65 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 0.04 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.24 2kpq h ASN 23 CO 0.00 0.01 0.00 0.61 -1.29 0.00 0.00 177.43 176.76 2kpq n GLY 24 N -0.65 1.73 3.48 2.83 0.00 0.26 -5.11 105.19 107.74 2kpq n GLY 24 Ca -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.00 -1.63 -0.37 4.61 0.00 -1.20 -4.99 121.76 116.18 2kpq s ALA 25 Ca 0.00 2.00 -0.26 0.00 0.00 0.00 0.00 51.96 53.71 2kpq s ALA 25 Cb 0.00 -1.49 0.01 0.00 0.00 0.00 0.00 23.12 21.64 2kpq s ALA 25 CO 0.00 -0.72 0.91 -1.25 0.00 0.00 0.00 175.76 174.70 2kpq s PRO 26 N 2.46 3.83 0.17 0.00 0.05 -1.25 -2.01 135.00 138.26 2kpq s PRO 26 Ca -0.06 0.55 -0.26 0.00 0.05 0.00 0.00 61.00 61.29 2kpq s PRO 26 Cb -0.11 -3.80 -0.08 0.00 0.05 0.00 0.00 34.50 30.56 2kpq s PRO 26 CO -0.16 -0.94 0.79 0.50 0.05 0.00 0.00 177.00 177.24 2kpq s ARG 27 N 3.43 4.59 -0.38 4.56 3.52 -0.54 -4.58 118.95 129.55 2kpq s ARG 27 Ca 0.37 1.19 -0.17 0.00 -0.13 0.00 0.00 55.73 56.99 2kpq s ARG 27 Cb -0.12 -3.26 0.01 0.00 -1.56 0.00 0.00 34.95 30.02 2kpq s ARG 27 CO 0.18 0.57 0.43 0.42 -0.81 0.00 0.00 175.30 176.09 2kpq s ILE 28 N -1.16 5.09 0.26 4.11 1.01 -1.25 -0.61 121.20 128.65 2kpq s ILE 28 Ca 0.36 -0.09 -0.23 0.00 0.00 0.00 0.00 60.65 60.69 2kpq s ILE 28 Cb -0.23 -3.97 -0.09 0.00 0.01 0.00 0.00 42.46 38.18 2kpq s ILE 28 CO 0.27 -0.29 0.83 -0.36 0.00 0.00 0.00 174.94 175.38 2kpq s PHE 29 N 2.17 3.70 -0.15 3.97 0.08 -0.14 -4.91 117.98 122.70 2kpq s PHE 29 Ca 0.14 1.59 0.16 0.00 0.12 0.00 0.00 56.93 58.94 2kpq s PHE 29 Cb -0.16 -2.77 -0.24 0.00 -0.57 0.00 0.00 43.02 39.27 2kpq s PHE 29 CO 0.13 0.30 0.26 0.09 -0.10 0.00 0.00 175.22 175.90 2kpq n ASN 30 N 0.75 0.26 -3.96 1.36 3.02 -1.26 -3.34 115.26 112.10 2kpq n ASN 30 Ca -0.01 0.13 -0.09 0.00 -0.03 0.00 0.00 54.58 54.58 2kpq n ASN 30 Cb 0.50 0.69 -0.08 0.00 -0.61 0.00 0.00 39.78 40.29 2kpq n ASN 30 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 2kpq s GLY 31 N -5.36 0.39 0.55 7.41 0.00 -1.26 -0.69 107.32 108.35 2kpq s GLY 31 Ca -0.08 -0.88 0.33 0.00 0.00 0.00 0.00 44.72 44.08 2kpq s GLY 31 CO 0.83 -0.94 2.03 -2.08 0.00 0.00 0.00 173.10 172.94 2kpq h VAL 32 N 2.73 0.18 -0.60 1.40 2.07 -1.36 -2.51 116.25 118.16 2kpq h VAL 32 Ca -0.33 -0.54 0.00 0.00 0.82 0.00 0.00 66.70 66.65 2kpq h VAL 32 Cb 1.20 1.46 -0.03 0.00 -1.52 0.00 0.00 31.29 32.40 2kpq h VAL 32 CO 0.55 0.05 0.38 0.22 0.02 0.00 0.00 177.57 178.79 2kpq h TYR 33 N 0.00 0.76 -0.43 1.57 5.03 -1.89 0.30 116.97 122.31 2kpq h TYR 33 Ca -0.00 0.01 -0.08 0.00 2.58 0.00 0.00 58.73 61.24 2kpq h TYR 33 Cb 0.45 -0.25 -0.01 0.00 1.55 0.00 0.00 36.73 38.46 2kpq h TYR 33 CO 0.00 0.49 -0.05 0.93 -1.32 0.00 0.00 178.16 178.22 2kpq h GLU 34 N 0.81 0.78 0.08 1.82 5.08 -1.82 -2.32 114.58 119.01 2kpq h GLU 34 Ca 0.22 -0.27 -0.00 0.00 -1.00 0.00 0.00 59.36 58.30 2kpq h GLU 34 Cb -0.07 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.12 2kpq h GLU 34 CO -0.04 0.88 -0.04 0.00 -1.00 0.00 0.00 179.01 178.80 2kpq h ALA 35 N 0.88 -0.11 -0.49 3.43 0.00 -1.40 0.12 119.26 121.68 2kpq h ALA 35 Ca 0.12 -0.03 0.08 0.00 0.00 0.00 0.00 54.91 55.07 2kpq h ALA 35 Cb 0.56 0.04 -0.06 0.00 0.00 0.00 0.00 17.79 18.33 2kpq h ALA 35 CO 0.03 -0.55 0.13 0.35 0.00 0.00 0.00 179.25 179.21 2kpq h PHE 36 N -0.13 0.22 -0.26 0.00 3.57 -0.92 -0.96 116.94 118.46 2kpq h PHE 36 Ca -0.01 0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.47 2kpq h PHE 36 Cb 0.10 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 38.81 2kpq h PHE 36 CO -0.07 0.04 -0.01 0.22 -2.23 0.00 0.00 178.31 176.26 2kpq h ASP 37 N 0.28 0.46 -0.97 0.41 3.58 -1.16 -3.04 116.42 115.99 2kpq h ASP 37 Ca 0.24 -0.32 0.01 0.00 0.42 0.00 0.00 57.03 57.38 2kpq h ASP 37 Cb 0.30 -0.12 -0.05 0.00 1.72 0.00 0.00 39.33 41.17 2kpq h ASP 37 CO -0.29 0.67 0.63 0.15 -2.88 0.00 0.00 179.24 177.52 2kpq h PHE 38 N 0.25 1.24 0.00 0.28 3.57 -0.40 -1.17 116.94 120.69 2kpq h PHE 38 Ca 0.07 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.59 2kpq h PHE 38 Cb 0.43 -0.42 -0.00 0.00 2.79 0.00 0.00 35.95 38.76 2kpq h PHE 38 CO 0.04 0.79 -0.03 -0.07 -2.23 0.00 0.00 178.31 176.81 2kpq h LEU 39 N 1.32 0.00 0.00 0.59 3.38 -1.07 -1.02 115.31 118.51 2kpq h LEU 39 Ca 0.35 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 58.13 2kpq h LEU 39 Cb -0.13 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.59 2kpq h LEU 39 CO -0.07 0.03 -1.48 1.56 0.09 0.00 0.00 178.44 178.57 2kpq h GLN 40 N 0.00 0.00 0.22 1.13 4.20 -1.17 -3.37 115.11 116.13 2kpq h GLN 40 Ca -0.00 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 2kpq h GLN 40 Cb 0.11 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.89 2kpq h GLN 40 CO 0.00 0.34 -0.11 0.45 -0.67 0.00 0.00 178.83 178.85 2kpq h HIS 41 N 0.00 -0.28 -0.89 2.96 3.86 -0.38 -3.45 115.15 116.97 2kpq h HIS 41 Ca -0.19 -0.01 -0.16 0.00 -1.16 0.00 0.00 60.37 58.86 2kpq h HIS 41 Cb 1.69 0.09 -0.16 0.00 1.06 0.00 0.00 27.41 30.09 2kpq h HIS 41 CO 0.00 -0.17 -0.49 -0.85 0.86 0.00 0.00 177.93 177.28 2kpq n GLU 42 N -4.16 0.56 -2.77 2.45 0.28 -0.93 -5.10 120.64 110.98 2kpq n GLU 42 Ca -0.04 -1.99 -0.43 0.00 -0.16 0.00 0.00 57.16 54.54 2kpq n GLU 42 Cb 0.12 -1.45 -0.04 0.00 1.43 0.00 0.00 31.44 31.50 2kpq n GLU 42 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 177.13 176.51 2kpq s TRP 43 N 0.85 2.84 -0.21 -1.84 -0.11 -1.26 -4.93 118.94 114.28 2kpq s TRP 43 Ca 0.30 0.33 0.01 0.00 1.22 0.00 0.00 56.10 57.96 2kpq s TRP 43 Cb 0.02 -4.12 0.24 0.00 -1.50 0.00 0.00 33.47 28.11 2kpq s TRP 43 CO -0.07 -1.24 1.61 -0.35 -4.62 0.00 0.00 176.95 172.28 2kpq n PRO 44 N 7.48 1.57 -3.87 5.86 -0.04 -1.26 -4.75 135.00 139.99 2kpq n PRO 44 Ca 0.06 -1.25 -0.28 0.00 -0.04 0.00 0.00 63.50 61.99 2kpq n PRO 44 Cb 0.48 -1.49 -0.16 0.00 -0.04 0.00 0.00 33.50 32.29 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 -1.41 1.44 0.04 0.55 0.00 -1.26 -4.93 121.76 116.19 2kpq s ALA 45 Ca 0.24 -0.85 -0.30 0.00 0.00 0.00 0.00 51.96 51.05 2kpq s ALA 45 Cb 0.20 -1.16 -0.04 0.00 0.00 0.00 0.00 23.12 22.12 2kpq s ALA 45 CO 0.03 -0.88 1.06 0.50 0.00 0.00 0.00 175.76 176.47 2kpq s ARG 46 N 1.65 4.52 0.00 0.00 3.52 -1.26 -4.66 118.95 122.73 2kpq s ARG 46 Ca -0.00 1.56 0.00 0.00 -0.13 0.00 0.00 55.73 57.16 2kpq s ARG 46 Cb -0.16 -3.40 0.00 0.00 -1.56 0.00 0.00 34.95 29.83 2kpq s ARG 46 CO -0.07 -0.10 0.00 0.41 -0.81 0.00 0.00 175.30 174.72 2kpq n GLY 47 N 2.93 0.00 5.27 8.12 0.00 -1.26 -4.97 105.19 115.28 2kpq n GLY 47 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 2kpq n GLY 47 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kpq n ASP 48 N -0.11 0.00 -0.12 1.61 9.92 -1.26 -4.22 116.55 122.36 2kpq n ASP 48 Ca 0.00 0.00 -0.11 0.00 -0.53 0.00 0.00 54.79 54.15 2kpq n ASP 48 Cb 0.00 0.00 -0.02 0.00 -0.64 0.00 0.00 41.12 40.46 2kpq n ASP 48 CO 0.00 0.00 0.00 0.03 0.13 0.00 0.00 177.20 177.36 2kpq h ARG 49 N 0.00 0.63 -0.58 -1.24 3.08 -1.98 0.54 114.38 114.83 2kpq h ARG 49 Ca 0.00 -0.20 -0.05 0.00 0.07 0.00 0.00 59.98 59.80 2kpq h ARG 49 Cb 0.00 -0.06 -0.03 0.00 0.08 0.00 0.00 29.97 29.96 2kpq h ARG 49 CO 0.00 0.74 0.16 0.00 -1.07 0.00 0.00 179.97 179.80 2kpq h ALA 50 N 0.87 1.19 -0.45 0.04 0.00 -1.97 0.11 119.26 119.04 2kpq h ALA 50 Ca 0.10 -0.20 -0.14 0.00 0.00 0.00 0.00 54.91 54.67 2kpq h ALA 50 Cb 0.45 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 2kpq h ALA 50 CO 0.02 0.56 -0.26 1.25 0.00 0.00 0.00 179.25 180.82 2kpq h HIS 51 N 0.86 1.13 -0.52 0.00 -0.00 -1.71 -0.30 115.15 114.61 2kpq h HIS 51 Ca 0.19 -0.29 -0.01 0.00 -0.00 0.00 0.00 60.37 60.26 2kpq h HIS 51 Cb 0.28 -0.26 -0.02 0.00 -0.00 0.00 0.00 27.41 27.41 2kpq h HIS 51 CO 0.02 1.11 0.29 1.49 -0.00 0.00 0.00 177.93 180.84 2kpq h GLU 52 N 0.83 0.72 -0.34 5.26 4.57 0.57 -1.91 114.58 124.29 2kpq h GLU 52 Ca 0.10 -0.08 -0.01 0.00 -1.18 0.00 0.00 59.36 58.19 2kpq h GLU 52 Cb 0.84 -0.14 -0.02 0.00 -0.16 0.00 0.00 28.75 29.27 2kpq h GLU 52 CO 0.07 0.56 0.17 0.37 -1.18 0.00 0.00 179.01 179.00 2kpq h GLN 53 N 0.69 0.48 -0.61 1.92 4.15 -0.64 -2.53 115.11 118.57 2kpq h GLN 53 Ca 0.18 -0.07 0.08 0.00 0.77 0.00 0.00 58.65 59.62 2kpq h GLN 53 Cb 0.04 -0.09 -0.06 0.00 0.21 0.00 0.00 27.48 27.58 2kpq h GLN 53 CO -0.03 0.43 0.26 0.00 -1.93 0.00 0.00 178.83 177.56 2kpq h ALA 54 N 1.03 0.80 -0.44 3.38 0.00 -0.68 0.21 119.26 123.55 2kpq h ALA 54 Ca 0.12 0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.07 2kpq h ALA 54 Cb 0.10 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 2kpq h ALA 54 CO -0.02 -0.13 0.20 -0.07 0.00 0.00 0.00 179.25 179.23 2kpq h LEU 55 N 0.48 0.59 -0.34 0.00 4.07 -1.25 -0.98 115.31 117.87 2kpq h LEU 55 Ca 0.30 -0.14 -0.00 0.00 0.08 0.00 0.00 57.88 58.11 2kpq h LEU 55 Cb 0.31 -0.15 -0.02 0.00 1.08 0.00 0.00 40.66 41.89 2kpq h LEU 55 CO -0.26 0.56 0.20 -0.09 -1.08 0.00 0.00 178.44 177.78 2kpq h ARG 56 N 0.57 0.47 -0.15 1.13 2.43 -0.88 -0.39 114.38 117.56 2kpq h ARG 56 Ca 0.15 -0.04 0.02 0.00 -0.81 0.00 0.00 59.98 59.30 2kpq h ARG 56 Cb 0.14 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 29.57 2kpq h ARG 56 CO -0.02 0.36 0.02 -0.07 -1.51 0.00 0.00 179.97 178.75 2kpq h LEU 57 N 0.44 -0.01 -0.64 3.80 3.38 -0.44 0.64 115.31 122.49 2kpq h LEU 57 Ca 0.12 0.03 -0.09 0.00 0.09 0.00 0.00 57.88 58.03 2kpq h LEU 57 Cb 0.02 0.04 -0.02 0.00 0.09 0.00 0.00 40.66 40.78 2kpq h LEU 57 CO -0.02 0.02 0.03 0.00 0.09 0.00 0.00 178.44 178.56 2kpq h ARG 59 N 1.01 0.99 -0.11 0.00 2.43 -0.84 -1.97 114.38 115.89 2kpq h ARG 59 Ca 0.18 -0.43 -0.06 0.00 -0.81 0.00 0.00 59.98 58.86 2kpq h ARG 59 Cb 0.53 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.04 2kpq h ARG 59 CO 0.03 1.10 -0.23 0.00 -1.51 0.00 0.00 179.97 179.36 2kpq h ALA 60 N 0.86 1.42 -0.43 2.80 0.00 -0.61 -1.10 119.26 122.20 2kpq h ALA 60 Ca 0.11 -0.26 -0.11 0.00 0.00 0.00 0.00 54.91 54.64 2kpq h ALA 60 Cb 0.81 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 2kpq h ALA 60 CO 0.07 0.41 -0.19 0.77 0.00 0.00 0.00 179.25 180.30 2kpq h SER 61 N 0.17 0.85 0.32 0.00 0.02 -0.82 0.10 113.55 114.19 2kpq h SER 61 Ca 0.03 -0.30 -0.05 0.00 -0.84 0.00 0.00 61.79 60.63 2kpq h SER 61 Cb 0.50 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.80 2kpq h SER 61 CO 0.03 1.03 -0.24 -0.07 -1.14 0.00 0.00 176.83 176.44 2kpq h LEU 62 N 0.74 0.00 -0.17 5.07 3.38 -0.57 -0.34 115.31 123.41 2kpq h LEU 62 Ca 0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.08 2kpq h LEU 62 Cb 0.72 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.47 2kpq h LEU 62 CO 0.06 0.24 0.00 0.23 0.09 0.00 0.00 178.44 179.06 2kpq n MET 63 N -4.06 1.12 -1.07 1.13 2.81 -0.50 -4.12 117.12 112.44 2kpq n MET 63 Ca -0.02 -0.17 -0.02 0.00 -1.81 0.00 0.00 57.70 55.67 2kpq n MET 63 Cb 0.31 -1.45 -0.01 0.00 -0.71 0.00 0.00 33.22 31.36 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 0.99 0.55 0.12 3.03 0.00 -0.14 -4.90 105.19 104.85 2kpq n GLY 64 Ca 0.21 -0.30 -0.21 0.00 0.00 0.00 0.00 46.02 45.72 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 0.38 -3.72 1.61 1.82 -0.99 -3.44 116.42 112.09 2kpq h ASP 65 Ca -0.05 -0.85 -0.67 0.00 -0.39 0.00 0.00 57.03 55.06 2kpq h ASP 65 Cb 0.35 -0.12 -0.19 0.00 0.68 0.00 0.00 39.33 40.04 2kpq h ASP 65 CO 0.07 1.61 -0.49 -0.69 -1.61 0.00 0.00 179.24 178.14 2kpq s VAL 66 N -2.47 5.20 -0.94 2.25 1.01 -1.13 -4.96 120.40 119.36 2kpq s VAL 66 Ca -0.20 -0.22 -0.19 0.00 0.00 0.00 0.00 61.98 61.38 2kpq s VAL 66 Cb 0.04 -3.66 0.13 0.00 0.00 0.00 0.00 36.38 32.89 2kpq s VAL 66 CO 0.77 0.01 1.15 0.00 0.00 0.00 0.00 175.10 177.03 2kpq s ALA 67 N 1.71 3.37 0.00 5.51 0.00 -1.26 -4.36 121.76 126.73 2kpq s ALA 67 Ca 0.06 -2.77 0.00 0.00 0.00 0.00 0.00 51.96 49.24 2kpq s ALA 67 Cb -0.17 -4.07 0.00 0.00 0.00 0.00 0.00 23.12 18.88 2kpq s ALA 67 CO 0.10 -2.99 0.00 0.41 0.00 0.00 0.00 175.76 173.28 2kpq n GLY 68 N 5.49 0.59 0.20 0.00 0.00 -1.26 -3.45 105.19 106.76 2kpq n GLY 68 Ca 0.25 0.55 0.04 0.00 0.00 0.00 0.00 46.02 46.86 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 -0.20 1.61 5.08 -1.95 0.27 114.58 119.39 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 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 2kpq h GLU 69 CO 0.00 0.33 0.05 0.82 -1.00 0.00 0.00 179.01 179.21 2kpq h ILE 70 N 0.00 0.92 -0.31 3.13 2.04 -1.93 0.68 117.51 122.05 2kpq h ILE 70 Ca -0.00 -0.04 -0.13 0.00 1.00 0.00 0.00 64.86 65.68 2kpq h ILE 70 Cb 0.63 0.78 -0.01 0.00 -0.74 0.00 0.00 36.82 37.48 2kpq h ILE 70 CO 0.04 0.02 -0.34 0.00 0.00 0.00 0.00 178.15 177.88 2kpq h ALA 71 N 1.14 0.82 0.23 1.87 0.00 -1.66 -2.72 119.26 118.94 2kpq h ALA 71 Ca 0.09 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.58 2kpq h ALA 71 Cb 0.07 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 2kpq h ALA 71 CO -0.11 0.64 -0.23 -0.09 0.00 0.00 0.00 179.25 179.47 2kpq h ARG 72 N 0.58 -0.47 -0.78 0.00 2.43 -0.46 0.25 114.38 115.93 2kpq h ARG 72 Ca 0.06 0.03 -0.05 0.00 -0.81 0.00 0.00 59.98 59.21 2kpq h ARG 72 Cb 0.86 0.11 -0.03 0.00 -0.42 0.00 0.00 29.97 30.48 2kpq h ARG 72 CO 0.07 -0.32 0.29 1.15 -1.51 0.00 0.00 179.97 179.66 2kpq h THR 73 N -0.49 1.26 -0.15 0.20 2.02 -0.89 -1.11 112.91 113.75 2kpq h THR 73 Ca -0.00 -0.85 -0.12 0.00 0.77 0.00 0.00 66.41 66.20 2kpq h THR 73 Cb 0.46 0.35 -0.01 0.00 -1.74 0.00 0.00 68.15 67.21 2kpq h THR 73 CO -0.05 0.34 -0.43 0.00 0.37 0.00 0.00 175.52 175.76 2kpq h ALA 74 N 1.17 0.99 -0.43 6.16 0.00 -1.26 -2.47 119.26 123.41 2kpq h ALA 74 Ca 0.26 -0.43 -0.10 0.00 0.00 0.00 0.00 54.91 54.63 2kpq h ALA 74 Cb 0.25 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 2kpq h ALA 74 CO -0.02 0.62 -0.14 0.35 0.00 0.00 0.00 179.25 180.07 2kpq h PHE 75 N 0.29 0.89 -0.73 0.00 3.57 0.08 -1.78 116.94 119.27 2kpq h PHE 75 Ca 0.02 -0.18 -0.04 0.00 3.53 0.00 0.00 57.97 61.31 2kpq h PHE 75 Cb 0.87 -0.22 -0.03 0.00 2.79 0.00 0.00 35.95 39.36 2kpq h PHE 75 CO 0.02 0.89 0.31 0.28 -2.23 0.00 0.00 178.31 177.58 2kpq h VAL 76 N 0.72 1.25 -0.56 1.41 2.07 -0.97 0.19 116.25 120.35 2kpq h VAL 76 Ca 0.12 -0.76 -0.04 0.00 0.82 0.00 0.00 66.70 66.84 2kpq h VAL 76 Cb 0.64 0.39 -0.03 0.00 -1.52 0.00 0.00 31.29 30.77 2kpq h VAL 76 CO 0.04 0.31 0.18 0.00 0.02 0.00 0.00 177.57 178.13 2kpq h ALA 77 N 1.15 1.27 -0.24 1.67 0.00 -1.12 -1.03 119.26 120.96 2kpq h ALA 77 Ca 0.24 -0.17 -0.17 0.00 0.00 0.00 0.00 54.91 54.81 2kpq h ALA 77 Cb 0.19 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 2kpq h ALA 77 CO -0.02 0.52 -0.53 0.00 0.00 0.00 0.00 179.25 179.22 2kpq h ALA 78 N 1.39 0.61 0.00 0.00 0.00 -0.82 -2.84 119.26 117.59 2kpq h ALA 78 Ca 0.19 -0.51 -0.01 0.00 0.00 0.00 0.00 54.91 54.58 2kpq h ALA 78 Cb 0.22 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 2kpq h ALA 78 CO -0.01 0.68 -0.04 0.77 0.00 0.00 0.00 179.25 180.65 2kpq h SER 79 N 0.55 0.00 0.69 0.00 0.02 0.03 -1.59 113.55 113.26 2kpq h SER 79 Ca 0.02 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.95 2kpq h SER 79 Cb 1.10 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.64 2kpq h SER 79 CO 0.11 0.04 -0.10 -0.09 -1.14 0.00 0.00 176.83 175.65 2kpq h ARG 80 N 0.00 0.00 0.00 3.45 2.43 -0.95 -1.84 114.38 117.47 2kpq h ARG 80 Ca -0.00 0.00 -0.07 0.00 -0.81 0.00 0.00 59.98 59.10 2kpq h ARG 80 Cb 0.33 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.87 2kpq h ARG 80 CO 0.00 0.10 -0.34 0.37 -1.51 0.00 0.00 179.97 178.59 2kpq h GLN 81 N 0.00 0.00 0.00 0.20 4.15 -1.39 -0.83 115.11 117.24 2kpq h GLN 81 Ca -0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 2kpq h GLN 81 Cb 0.47 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.16 2kpq h GLN 81 CO 0.01 0.34 0.00 0.00 -1.93 0.00 0.00 178.83 177.25 2kpq n ALA 82 N -2.28 2.27 -1.44 3.38 0.00 -0.70 -4.88 120.51 116.86 2kpq n ALA 82 Ca -0.00 -0.11 -0.14 0.00 0.00 0.00 0.00 53.44 53.19 2kpq n ALA 82 Cb 0.48 -1.43 -0.06 0.00 0.00 0.00 0.00 19.45 18.44 2kpq n ALA 82 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 2kpq n HIS 83 N -1.41 -0.02 -3.54 0.00 8.25 -0.32 -4.77 115.22 113.41 2kpq n HIS 83 Ca 0.09 0.00 -0.28 0.00 -0.26 0.00 0.00 57.72 57.27 2kpq n HIS 83 Cb 0.27 -2.54 -0.12 0.00 1.12 0.00 0.00 29.99 28.72 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 0.39 2.61 0.16 0.00 2.01 -1.26 -3.80 118.68 118.78 2kpq s LEU 85 Ca 0.23 1.05 -0.33 0.00 0.01 0.00 0.00 54.13 55.09 2kpq s LEU 85 Cb -0.14 -3.66 -0.16 0.00 0.01 0.00 0.00 46.19 42.24 2kpq s LEU 85 CO -0.07 -1.79 1.15 0.23 1.01 0.00 0.00 176.35 176.88 2kpq n MET 86 N -3.29 1.06 0.02 1.70 2.81 -1.26 -4.58 117.12 113.58 2kpq n MET 86 Ca 0.07 0.38 -0.13 0.00 -1.81 0.00 0.00 57.70 56.21 2kpq n MET 86 Cb 0.58 -1.88 -0.09 0.00 -0.71 0.00 0.00 33.22 31.13 2kpq n MET 86 CO 0.00 0.00 0.00 1.49 1.51 0.00 0.00 175.97 178.97 2kpq h GLU 87 N 3.39 -0.05 -4.33 0.03 4.81 -1.94 -3.47 114.58 113.02 2kpq h GLU 87 Ca -0.44 0.00 -0.35 0.00 -0.13 0.00 0.00 59.36 58.44 2kpq h GLU 87 Cb 1.35 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.73 2kpq h GLU 87 CO 0.70 0.32 -0.50 -0.25 -0.73 0.00 0.00 179.01 178.56 2kpq n ASP 88 N -4.93 -4.80 -2.13 1.04 9.92 -1.26 -3.94 116.55 110.44 2kpq n ASP 88 Ca -0.08 -0.13 -0.03 0.00 -0.53 0.00 0.00 54.79 54.01 2kpq n ASP 88 Cb 0.21 -3.96 -0.03 0.00 -0.64 0.00 0.00 41.12 36.70 2kpq n ASP 88 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 2kpq n LYS 89 N -3.44 -2.89 -3.87 -1.24 5.02 -1.26 -5.10 118.16 105.39 2kpq n LYS 89 Ca -0.12 2.35 -0.11 0.00 -2.02 0.00 0.00 58.31 58.41 2kpq n LYS 89 Cb 0.61 -3.46 -0.12 0.00 -0.02 0.00 0.00 35.03 32.04 2kpq n LYS 89 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2kpq s ALA 90 N -0.40 -0.22 0.01 7.82 0.00 -1.25 -5.15 121.76 122.56 2kpq s ALA 90 Ca -0.16 0.02 -0.23 0.00 0.00 0.00 0.00 51.96 51.59 2kpq s ALA 90 Cb 0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 23.12 23.04 2kpq s ALA 90 CO 0.44 -0.12 0.69 -1.21 0.00 0.00 0.00 175.76 175.55 2kpq s GLU 91 N -0.64 4.41 -0.20 0.00 2.02 -1.26 -5.05 118.70 117.99 2kpq s GLU 91 Ca -0.07 0.90 -0.04 0.00 0.02 0.00 0.00 54.97 55.78 2kpq s GLU 91 Cb -0.04 -3.37 0.07 0.00 0.10 0.00 0.00 34.13 30.88 2kpq s GLU 91 CO 0.00 0.28 0.07 0.00 0.02 0.00 0.00 175.26 175.64 2kpq s ALA 92 N 0.02 0.69 -2.00 5.21 0.00 -1.26 -4.98 121.76 119.44 2kpq s ALA 92 Ca 0.35 -0.57 0.12 0.00 0.00 0.00 0.00 51.96 51.86 2kpq s ALA 92 Cb -0.19 -1.14 0.70 0.00 0.00 0.00 0.00 23.12 22.49 2kpq s ALA 92 CO 0.20 -1.24 1.21 -0.35 0.00 0.00 0.00 175.76 175.58 2kpq n PRO 93 N 5.18 0.67 0.02 0.00 -0.04 -1.26 -2.18 135.00 137.39 2kpq n PRO 93 Ca -0.07 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.35 2kpq n PRO 93 Cb 0.47 -1.27 -0.10 0.00 -0.04 0.00 0.00 33.50 32.56 2kpq n PRO 93 CO 0.00 0.00 0.00 -0.97 -0.04 0.00 0.00 175.50 174.49 2kpq h ASN 94 N 0.00 0.00 0.07 3.54 -1.24 -2.01 -3.37 115.58 112.57 2kpq h ASN 94 Ca 0.00 0.00 -0.28 0.00 0.71 0.00 0.00 56.30 56.73 2kpq h ASN 94 Cb 0.00 0.00 0.03 0.00 0.73 0.00 0.00 38.32 39.08 2kpq h ASN 94 CO 0.00 0.78 -1.13 0.74 -1.29 0.00 0.00 177.43 176.53 2kpq h THR 95 N 0.00 1.29 -3.40 -3.57 2.02 -1.87 -3.43 112.91 103.94 2kpq h THR 95 Ca -0.19 -2.35 -0.66 0.00 0.77 0.00 0.00 66.41 63.98 2kpq h THR 95 Cb 1.76 2.57 -0.29 0.00 -1.74 0.00 0.00 68.15 70.45 2kpq h THR 95 CO 0.07 0.72 -0.73 -0.63 0.37 0.00 0.00 175.52 175.31 2kpq s ILE 96 N -3.12 3.21 0.23 3.11 1.01 -1.24 -5.08 121.20 119.32 2kpq s ILE 96 Ca -0.10 -0.65 -0.32 0.00 0.00 0.00 0.00 60.65 59.59 2kpq s ILE 96 Cb 0.06 -2.50 -0.12 0.00 0.01 0.00 0.00 42.46 39.91 2kpq s ILE 96 CO 0.92 0.36 1.67 0.00 0.00 0.00 0.00 174.94 177.90 2kpq n ALA 97 N 4.76 2.61 -3.83 9.38 0.00 -1.26 -4.76 120.51 127.41 2kpq n ALA 97 Ca -0.18 0.40 -0.30 0.00 0.00 0.00 0.00 53.44 53.36 2kpq n ALA 97 Cb 0.50 -2.49 -0.15 0.00 0.00 0.00 0.00 19.45 17.31 2kpq n ALA 97 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 2kpq s SER 98 N 0.93 4.18 -0.74 0.00 0.01 -1.26 -5.07 113.70 111.75 2kpq s SER 98 Ca 0.72 -1.71 -0.23 0.00 1.31 0.00 0.00 55.95 56.04 2kpq s SER 98 Cb -0.52 -1.10 0.07 0.00 0.21 0.00 0.00 66.02 64.68 2kpq s SER 98 CO 0.38 -0.38 1.08 -0.83 0.41 0.00 0.00 173.24 173.90 2kpq s GLY 99 N 1.40 1.34 0.00 3.44 0.00 -1.26 -5.20 107.32 107.05 2kpq s GLY 99 Ca 0.08 -1.90 0.02 0.00 0.00 0.00 0.00 44.72 42.92 2kpq s GLY 99 CO -0.18 2.22 0.55 1.44 0.00 0.00 0.00 173.10 177.13