#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 0.34 0.03 5.08 -2.05 -3.42 114.58 114.56 2kpq h GLU 2 Ca 0.00 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 2kpq h GLU 2 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 2kpq h GLU 2 CO 0.00 0.30 -0.16 0.28 -1.00 0.00 0.00 179.01 178.43 2kpq h VAL 3 N -1.00 0.25 -3.34 3.13 2.07 -2.13 -3.42 116.25 111.82 2kpq h VAL 3 Ca -0.07 -0.74 -0.59 0.00 0.82 0.00 0.00 66.70 66.12 2kpq h VAL 3 Cb 0.60 0.42 -0.08 0.00 -1.52 0.00 0.00 31.29 30.71 2kpq h VAL 3 CO -0.04 0.06 0.61 -1.10 0.02 0.00 0.00 177.57 177.12 2kpq s GLN 4 N -3.40 4.05 0.44 1.57 -0.21 -1.26 -5.01 119.66 115.83 2kpq s GLN 4 Ca -0.09 0.88 -0.24 0.00 0.02 0.00 0.00 55.36 55.92 2kpq s GLN 4 Cb 0.01 -3.72 -0.08 0.00 1.00 0.00 0.00 33.01 30.22 2kpq s GLN 4 CO 0.31 -0.75 1.18 -1.12 -2.12 0.00 0.00 175.29 172.80 2kpq s SER 5 N 1.57 6.29 -0.49 5.90 0.01 -1.26 -3.56 113.70 122.15 2kpq s SER 5 Ca 0.39 2.36 -0.14 0.00 1.31 0.00 0.00 55.95 59.86 2kpq s SER 5 Cb -0.14 -2.61 0.10 0.00 0.21 0.00 0.00 66.02 63.58 2kpq s SER 5 CO 0.12 -0.84 0.41 -0.32 0.41 0.00 0.00 173.24 173.02 2kpq s MET 6 N -2.52 2.89 0.41 12.44 1.75 -1.26 -4.86 119.30 128.15 2kpq s MET 6 Ca 0.61 -1.51 -0.07 0.00 -1.25 0.00 0.00 55.69 53.47 2kpq s MET 6 Cb -0.30 -4.12 -0.05 0.00 2.84 0.00 0.00 34.83 33.19 2kpq s MET 6 CO 0.37 -1.13 0.72 -0.51 -0.65 0.00 0.00 175.02 173.83 2kpq s LEU 7 N 1.58 3.80 0.20 4.11 1.43 -1.26 -5.03 118.68 123.52 2kpq s LEU 7 Ca 0.04 0.94 0.09 0.00 -1.03 0.00 0.00 54.13 54.17 2kpq s LEU 7 Cb -0.26 -3.84 -0.04 0.00 0.03 0.00 0.00 46.19 42.08 2kpq s LEU 7 CO 0.04 -0.42 -0.18 -0.22 0.23 0.00 0.00 176.35 175.80 2kpq s LEU 8 N -4.16 2.50 -1.38 1.79 2.96 -1.26 -5.04 118.68 114.09 2kpq s LEU 8 Ca 0.48 -0.94 -0.08 0.00 -0.22 0.00 0.00 54.13 53.36 2kpq s LEU 8 Cb -0.10 -0.89 0.09 0.00 0.50 0.00 0.00 46.19 45.79 2kpq s LEU 8 CO 0.36 -0.04 2.31 0.59 -1.32 0.00 0.00 176.35 178.26 2kpq n ASN 9 N -0.08 6.76 -4.60 3.68 3.02 -1.10 -4.94 115.26 118.00 2kpq n ASN 9 Ca -0.10 -3.00 -0.43 0.00 -0.03 0.00 0.00 54.58 51.02 2kpq n ASN 9 Cb 0.58 -1.47 -0.03 0.00 -0.61 0.00 0.00 39.78 38.26 2kpq n ASN 9 CO 0.00 0.00 0.00 1.51 -2.62 0.00 0.00 177.26 176.15 2kpq s ASP 10 N 1.16 6.02 -0.06 6.41 -4.77 -1.26 -4.13 116.67 120.04 2kpq s ASP 10 Ca 0.51 1.10 -0.11 0.00 -3.30 0.00 0.00 52.55 50.75 2kpq s ASP 10 Cb 0.15 -2.53 -0.05 0.00 -1.09 0.00 0.00 42.92 39.40 2kpq s ASP 10 CO -0.06 -1.64 0.28 -0.69 0.70 0.00 0.00 175.17 173.76 2kpq s VAL 11 N 6.48 5.25 -0.79 2.11 1.01 -1.26 -4.96 120.40 128.24 2kpq s VAL 11 Ca 0.73 0.55 0.08 0.00 0.00 0.00 0.00 61.98 63.34 2kpq s VAL 11 Cb -0.19 -3.57 0.44 0.00 0.00 0.00 0.00 36.38 33.06 2kpq s VAL 11 CO 0.33 0.60 1.20 0.29 0.00 0.00 0.00 175.10 177.51 2kpq n LYS 12 N 1.90 2.96 -0.35 2.72 5.02 -1.26 -2.00 118.16 127.15 2kpq n LYS 12 Ca -0.17 -1.68 0.05 0.00 -2.02 0.00 0.00 58.31 54.49 2kpq n LYS 12 Cb 0.54 -1.83 -0.01 0.00 -0.02 0.00 0.00 35.03 33.70 2kpq n LYS 12 CO 0.00 0.00 0.00 1.87 -0.52 0.00 0.00 177.40 178.75 2kpq n TRP 13 N 0.39 -2.27 -0.02 2.13 -0.00 -1.26 -4.30 117.44 112.11 2kpq n TRP 13 Ca 0.15 0.44 -0.04 0.00 -0.00 0.00 0.00 57.50 58.05 2kpq n TRP 13 Cb 0.71 -0.64 -0.01 0.00 -0.00 0.00 0.00 31.31 31.36 2kpq n TRP 13 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 177.69 178.08 2kpq n GLU 14 N -2.23 0.21 -3.95 5.87 1.02 -1.26 -5.00 120.64 115.31 2kpq n GLU 14 Ca 0.00 0.08 -0.35 0.00 -0.02 0.00 0.00 57.16 56.87 2kpq n GLU 14 Cb 0.16 -0.82 -0.13 0.00 -0.02 0.00 0.00 31.44 30.63 2kpq n GLU 14 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 2kpq s LYS 15 N -2.17 3.57 0.77 3.49 3.01 -1.26 -5.10 119.74 122.05 2kpq s LYS 15 Ca -0.12 -0.53 -0.15 0.00 -1.01 0.00 0.00 55.97 54.17 2kpq s LYS 15 Cb 0.02 -3.13 0.05 0.00 -1.01 0.00 0.00 37.83 33.76 2kpq s LYS 15 CO 0.17 -0.09 1.18 -0.35 0.51 0.00 0.00 175.35 176.77 2kpq n PRO 16 N 4.56 0.39 -3.99 -1.68 -0.04 -1.26 -4.96 135.00 128.02 2kpq n PRO 16 Ca -0.17 0.20 -0.35 0.00 -0.04 0.00 0.00 63.50 63.14 2kpq n PRO 16 Cb 0.51 -2.42 -0.11 0.00 -0.04 0.00 0.00 33.50 31.45 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 -1.95 4.63 -0.47 0.52 1.01 -1.22 -4.93 120.40 118.00 2kpq s VAL 17 Ca 0.75 -0.09 -0.10 0.00 0.00 0.00 0.00 61.98 62.54 2kpq s VAL 17 Cb -0.31 -3.10 0.11 0.00 0.00 0.00 0.00 36.38 33.07 2kpq s VAL 17 CO 0.49 0.43 0.34 -0.89 0.00 0.00 0.00 175.10 175.48 2kpq s THR 18 N 0.64 4.40 -0.33 3.92 2.01 -1.26 -0.99 115.64 124.03 2kpq s THR 18 Ca 0.03 -1.61 -0.14 0.00 0.31 0.00 0.00 61.69 60.28 2kpq s THR 18 Cb -0.13 -3.81 -0.02 0.00 0.01 0.00 0.00 72.50 68.54 2kpq s THR 18 CO 0.02 -0.70 0.30 -0.51 -0.69 0.00 0.00 174.62 173.04 2kpq s ILE 19 N 1.42 5.22 -0.24 1.82 2.07 0.19 -4.58 121.20 127.10 2kpq s ILE 19 Ca 0.05 0.00 -0.27 0.00 -1.41 0.00 0.00 60.65 59.02 2kpq s ILE 19 Cb -0.26 -3.75 0.00 0.00 0.13 0.00 0.00 42.46 38.59 2kpq s ILE 19 CO 0.01 -0.02 0.94 -0.55 -1.91 0.00 0.00 174.94 173.42 2kpq s SER 20 N 1.73 6.96 0.75 4.50 0.15 -1.26 -0.46 113.70 126.06 2kpq s SER 20 Ca 0.10 1.19 -0.03 0.00 0.70 0.00 0.00 55.95 57.90 2kpq s SER 20 Cb -0.17 -2.49 0.13 0.00 -1.71 0.00 0.00 66.02 61.78 2kpq s SER 20 CO 0.11 -0.61 0.84 0.18 1.20 0.00 0.00 173.24 174.96 2kpq n LEU 21 N 6.21 0.00 0.04 3.45 4.77 0.35 -4.73 117.00 127.08 2kpq n LEU 21 Ca 0.09 -1.52 0.06 0.00 -0.03 0.00 0.00 56.01 54.61 2kpq n LEU 21 Cb 0.47 -0.58 0.47 0.00 -2.33 0.00 0.00 43.42 41.46 2kpq n LEU 21 CO 0.50 -0.97 1.15 -0.61 -1.33 0.00 0.00 177.39 176.13 2kpq h GLN 22 N 0.00 0.42 -0.08 3.23 4.15 -1.89 0.76 115.11 121.70 2kpq h GLN 22 Ca -0.28 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.12 2kpq h GLN 22 Cb 0.94 -0.10 0.00 0.00 0.21 0.00 0.00 27.48 28.54 2kpq h GLN 22 CO 0.27 0.28 0.00 0.09 -1.93 0.00 0.00 178.83 177.54 2kpq n ASN 23 N -4.48 0.89 0.00 -0.69 3.02 -1.26 -4.86 115.26 107.88 2kpq n ASN 23 Ca 0.03 -1.56 0.00 0.00 -0.03 0.00 0.00 54.58 53.02 2kpq n ASN 23 Cb 0.10 -0.05 0.00 0.00 -0.61 0.00 0.00 39.78 39.22 2kpq n ASN 23 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2kpq n GLY 24 N 0.98 0.61 3.60 7.41 0.00 0.26 -4.95 105.19 113.10 2kpq n GLY 24 Ca 0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.76 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 -2.04 3.51 -0.35 4.61 0.00 -1.25 -4.73 121.76 121.51 2kpq s ALA 25 Ca 0.00 -0.59 -0.21 0.00 0.00 0.00 0.00 51.96 51.17 2kpq s ALA 25 Cb 0.00 -3.21 0.00 0.00 0.00 0.00 0.00 23.12 19.91 2kpq s ALA 25 CO 0.00 -1.20 0.65 -1.25 0.00 0.00 0.00 175.76 173.96 2kpq s PRO 26 N 2.81 3.71 -0.17 0.00 0.04 -1.25 -0.49 135.00 139.64 2kpq s PRO 26 Ca 0.28 0.11 -0.15 0.00 0.04 0.00 0.00 61.00 61.28 2kpq s PRO 26 Cb -0.14 -3.80 -0.04 0.00 0.04 0.00 0.00 34.50 30.55 2kpq s PRO 26 CO 0.13 -0.73 0.36 1.03 0.04 0.00 0.00 177.00 177.83 2kpq s ARG 27 N 2.74 4.24 -0.25 4.56 0.52 0.39 -4.80 118.95 126.35 2kpq s ARG 27 Ca 0.25 0.19 -0.10 0.00 -0.52 0.00 0.00 55.73 55.56 2kpq s ARG 27 Cb -0.14 -3.47 -0.05 0.00 0.52 0.00 0.00 34.95 31.81 2kpq s ARG 27 CO 0.15 0.12 0.15 0.42 0.02 0.00 0.00 175.30 176.15 2kpq s ILE 28 N 0.82 5.09 -0.02 1.52 1.01 -1.25 -0.64 121.20 127.73 2kpq s ILE 28 Ca 0.19 0.09 -0.14 0.00 0.00 0.00 0.00 60.65 60.79 2kpq s ILE 28 Cb -0.14 -3.39 -0.05 0.00 0.01 0.00 0.00 42.46 38.88 2kpq s ILE 28 CO 0.07 0.31 0.39 -0.36 0.00 0.00 0.00 174.94 175.35 2kpq s PHE 29 N 1.41 3.70 -0.16 3.97 0.08 -0.16 -4.95 117.98 121.87 2kpq s PHE 29 Ca 0.07 0.95 0.17 0.00 0.12 0.00 0.00 56.93 58.24 2kpq s PHE 29 Cb -0.15 -2.29 -0.03 0.00 -0.57 0.00 0.00 43.02 39.99 2kpq s PHE 29 CO 0.07 0.61 1.10 -0.91 -0.10 0.00 0.00 175.22 175.99 2kpq h ASN 30 N 4.89 0.00 -3.70 1.36 2.35 -1.92 -3.22 115.58 115.34 2kpq h ASN 30 Ca -0.51 0.00 -0.24 0.00 -0.55 0.00 0.00 56.30 55.01 2kpq h ASN 30 Cb 1.22 0.00 -0.05 0.00 0.05 0.00 0.00 38.32 39.53 2kpq h ASN 30 CO 0.62 0.45 -0.10 0.61 -1.65 0.00 0.00 177.43 177.37 2kpq n GLY 31 N 1.30 2.07 0.14 2.83 0.00 -1.26 -4.53 105.19 105.74 2kpq n GLY 31 Ca -0.04 -1.56 -0.00 0.00 0.00 0.00 0.00 46.02 44.42 2kpq n GLY 31 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 2kpq h VAL 32 N 1.93 1.34 -0.31 1.61 2.07 -1.68 -3.20 116.25 118.02 2kpq h VAL 32 Ca -0.26 -2.09 -0.01 0.00 0.82 0.00 0.00 66.70 65.16 2kpq h VAL 32 Cb 1.10 2.15 -0.01 0.00 -1.52 0.00 0.00 31.29 33.01 2kpq h VAL 32 CO 0.34 0.58 0.14 0.22 0.02 0.00 0.00 177.57 178.88 2kpq h TYR 33 N 0.00 0.45 -0.54 1.57 3.20 -1.92 -1.06 116.97 118.66 2kpq h TYR 33 Ca -0.01 -0.02 -0.00 0.00 3.14 0.00 0.00 58.73 61.84 2kpq h TYR 33 Cb 1.11 -0.14 -0.03 0.00 1.54 0.00 0.00 36.73 39.21 2kpq h TYR 33 CO 0.00 0.41 0.33 0.93 -1.64 0.00 0.00 178.16 178.19 2kpq h GLU 34 N 0.36 0.73 -0.04 1.82 5.08 -1.95 0.34 114.58 120.91 2kpq h GLU 34 Ca 0.10 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 2kpq h GLU 34 Cb 0.13 -0.16 -0.00 0.00 0.50 0.00 0.00 28.75 29.22 2kpq h GLU 34 CO -0.01 0.51 -0.01 0.00 -1.00 0.00 0.00 179.01 178.49 2kpq h ALA 35 N 1.62 0.05 -0.67 3.43 0.00 -1.46 0.13 119.26 122.36 2kpq h ALA 35 Ca 0.20 -0.21 -0.05 0.00 0.00 0.00 0.00 54.91 54.85 2kpq h ALA 35 Cb -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 2kpq h ALA 35 CO -0.04 -0.23 0.23 0.35 0.00 0.00 0.00 179.25 179.56 2kpq h PHE 36 N -0.29 1.03 -0.41 0.00 3.57 -0.82 -1.77 116.94 118.25 2kpq h PHE 36 Ca 0.01 -0.08 -0.04 0.00 3.53 0.00 0.00 57.97 61.38 2kpq h PHE 36 Cb 0.41 -0.31 -0.02 0.00 2.79 0.00 0.00 35.95 38.83 2kpq h PHE 36 CO 0.06 0.81 0.08 0.22 -2.23 0.00 0.00 178.31 177.25 2kpq h ASP 37 N 0.98 0.64 -0.84 0.41 3.58 -0.27 -2.68 116.42 118.25 2kpq h ASP 37 Ca 0.22 -0.25 0.02 0.00 0.42 0.00 0.00 57.03 57.44 2kpq h ASP 37 Cb 0.24 -0.17 -0.04 0.00 1.72 0.00 0.00 39.33 41.08 2kpq h ASP 37 CO -0.01 0.72 0.56 0.15 -2.88 0.00 0.00 179.24 177.77 2kpq h PHE 38 N 0.53 1.05 -0.12 0.28 3.57 -0.68 -0.32 116.94 121.25 2kpq h PHE 38 Ca 0.13 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.66 2kpq h PHE 38 Cb 0.34 -0.35 -0.01 0.00 2.79 0.00 0.00 35.95 38.72 2kpq h PHE 38 CO 0.02 0.64 0.08 -0.07 -2.23 0.00 0.00 178.31 176.76 2kpq h LEU 39 N 1.12 0.13 0.04 0.59 3.38 -1.07 -1.31 115.31 118.18 2kpq h LEU 39 Ca 0.32 -0.00 -0.29 0.00 0.09 0.00 0.00 57.88 57.99 2kpq h LEU 39 Cb -0.09 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 40.59 2kpq h LEU 39 CO -0.08 0.09 -1.59 1.56 0.09 0.00 0.00 178.44 178.51 2kpq h GLN 40 N 0.15 0.09 0.00 1.13 1.08 -0.98 -3.39 115.11 113.19 2kpq h GLN 40 Ca 0.05 -0.15 0.00 0.00 -1.45 0.00 0.00 58.65 57.09 2kpq h GLN 40 Cb 0.01 0.06 0.00 0.00 -0.05 0.00 0.00 27.48 27.49 2kpq h GLN 40 CO -0.01 0.80 0.00 0.72 -0.95 0.00 0.00 178.83 179.39 2kpq n HIS 41 N -3.24 0.00 -1.45 2.96 8.25 -0.22 -4.81 115.22 116.71 2kpq n HIS 41 Ca -0.16 0.00 -0.19 0.00 -0.26 0.00 0.00 57.72 57.11 2kpq n HIS 41 Cb 1.03 -0.02 0.15 0.00 1.12 0.00 0.00 29.99 32.26 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 -1.40 2.35 -1.81 -0.41 1.02 -0.60 -4.93 120.64 114.86 2kpq n GLU 42 Ca 0.00 -3.30 -0.42 0.00 -0.02 0.00 0.00 57.16 53.42 2kpq n GLU 42 Cb 0.00 -2.07 -0.03 0.00 -0.02 0.00 0.00 31.44 29.32 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 -3.44 1.48 -0.33 -0.32 -0.11 -0.60 -4.86 118.94 110.77 2kpq s TRP 43 Ca 0.53 0.69 0.03 0.00 1.22 0.00 0.00 56.10 58.57 2kpq s TRP 43 Cb 0.45 -4.00 0.49 0.00 -1.50 0.00 0.00 33.47 28.91 2kpq s TRP 43 CO 0.03 -3.32 1.67 -0.35 -4.62 0.00 0.00 176.95 170.37 2kpq n PRO 44 N 8.66 1.92 -3.28 5.86 -0.04 -1.26 -4.89 135.00 141.97 2kpq n PRO 44 Ca 0.27 -2.21 -0.10 0.00 -0.04 0.00 0.00 63.50 61.42 2kpq n PRO 44 Cb 0.47 -1.87 -0.02 0.00 -0.04 0.00 0.00 33.50 32.05 2kpq n PRO 44 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kpq n ALA 45 N -0.71 -0.38 -1.62 0.55 0.00 -1.26 -4.86 120.51 112.23 2kpq n ALA 45 Ca 0.44 -1.15 0.00 0.00 0.00 0.00 0.00 53.44 52.73 2kpq n ALA 45 Cb 1.36 0.92 0.00 0.00 0.00 0.00 0.00 19.45 21.74 2kpq n ALA 45 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2kpq n ARG 46 N -0.42 3.00 0.00 0.00 5.12 -1.26 -4.93 116.66 118.17 2kpq n ARG 46 Ca -0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 2kpq n ARG 46 Cb 0.43 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.73 2kpq n ARG 46 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2kpq n GLY 47 N 5.00 3.51 5.04 -0.13 0.00 -1.26 -4.82 105.19 112.53 2kpq n GLY 47 Ca 0.00 -0.89 0.00 0.00 0.00 0.00 0.00 46.02 45.13 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 -0.01 1.61 -0.08 -1.26 -2.44 116.55 114.37 2kpq n ASP 48 Ca 0.00 0.00 -0.12 0.00 -1.51 0.00 0.00 54.79 53.16 2kpq n ASP 48 Cb 0.00 0.00 -0.07 0.00 2.34 0.00 0.00 41.12 43.39 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 0.12 0.00 -0.67 2.47 -2.00 -1.81 114.38 112.49 2kpq h ARG 49 Ca 0.00 -0.03 -0.07 0.00 -1.26 0.00 0.00 59.98 58.62 2kpq h ARG 49 Cb 0.00 -0.02 -0.01 0.00 -1.65 0.00 0.00 29.97 28.29 2kpq h ARG 49 CO 0.00 0.31 -0.32 0.00 0.56 0.00 0.00 179.97 180.52 2kpq h ALA 50 N 0.80 1.36 -0.67 0.04 0.00 -1.89 -2.36 119.26 116.55 2kpq h ALA 50 Ca 0.02 -0.29 -0.06 0.00 0.00 0.00 0.00 54.91 54.58 2kpq h ALA 50 Cb 0.24 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.96 2kpq h ALA 50 CO 0.00 0.40 0.18 1.25 0.00 0.00 0.00 179.25 181.07 2kpq h HIS 51 N 0.00 1.11 -0.55 0.00 -0.00 -1.60 -1.18 115.15 112.92 2kpq h HIS 51 Ca -0.00 -0.13 -0.11 0.00 -0.00 0.00 0.00 60.37 60.13 2kpq h HIS 51 Cb 0.60 -0.31 -0.02 0.00 -0.00 0.00 0.00 27.41 27.68 2kpq h HIS 51 CO 0.00 0.91 -0.09 0.93 -0.00 0.00 0.00 177.93 179.68 2kpq h GLU 52 N 0.99 1.03 -0.51 5.26 5.08 -0.89 -2.20 114.58 123.33 2kpq h GLU 52 Ca 0.21 -0.37 -0.01 0.00 -1.00 0.00 0.00 59.36 58.20 2kpq h GLU 52 Cb 0.35 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.50 2kpq h GLU 52 CO -0.00 1.06 0.29 1.96 -1.00 0.00 0.00 179.01 181.31 2kpq h GLN 53 N 0.92 0.71 -1.00 2.33 4.20 -1.12 -0.70 115.11 120.44 2kpq h GLN 53 Ca 0.15 -0.08 0.01 0.00 0.06 0.00 0.00 58.65 58.79 2kpq h GLN 53 Cb 0.65 -0.14 -0.05 0.00 0.30 0.00 0.00 27.48 28.24 2kpq h GLN 53 CO 0.05 0.54 0.67 0.00 -0.67 0.00 0.00 178.83 179.41 2kpq h ALA 54 N 1.13 1.29 -0.30 3.87 0.00 -1.10 -0.90 119.26 123.24 2kpq h ALA 54 Ca 0.18 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.02 2kpq h ALA 54 Cb 0.03 -0.41 -0.01 0.00 0.00 0.00 0.00 17.79 17.40 2kpq h ALA 54 CO -0.03 0.66 0.17 -0.07 0.00 0.00 0.00 179.25 179.98 2kpq h LEU 55 N 1.36 0.37 -0.63 0.00 3.38 -0.78 -0.91 115.31 118.09 2kpq h LEU 55 Ca 0.37 -0.07 0.02 0.00 0.09 0.00 0.00 57.88 58.29 2kpq h LEU 55 Cb -0.15 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 40.47 2kpq h LEU 55 CO -0.08 0.33 0.40 -0.09 0.09 0.00 0.00 178.44 179.09 2kpq h ARG 56 N 0.37 0.78 -0.09 1.13 2.43 -0.60 -0.30 114.38 118.11 2kpq h ARG 56 Ca 0.11 -0.05 -0.01 0.00 -0.81 0.00 0.00 59.98 59.22 2kpq h ARG 56 Cb 0.04 -0.18 -0.00 0.00 -0.42 0.00 0.00 29.97 29.41 2kpq h ARG 56 CO -0.02 0.52 0.00 -0.07 -1.51 0.00 0.00 179.97 178.89 2kpq h LEU 57 N 0.80 0.14 -0.83 3.80 3.38 -0.94 0.56 115.31 122.23 2kpq h LEU 57 Ca 0.24 -0.29 -0.02 0.00 0.09 0.00 0.00 57.88 57.90 2kpq h LEU 57 Cb -0.03 -0.04 -0.04 0.00 0.09 0.00 0.00 40.66 40.64 2kpq h LEU 57 CO -0.08 0.40 0.42 0.00 0.09 0.00 0.00 178.44 179.28 2kpq h ARG 59 N 1.16 0.99 -0.15 0.00 2.43 -0.93 -1.36 114.38 116.54 2kpq h ARG 59 Ca 0.29 -0.30 -0.09 0.00 -0.81 0.00 0.00 59.98 59.07 2kpq h ARG 59 Cb 0.08 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.52 2kpq h ARG 59 CO -0.04 0.98 -0.30 0.00 -1.51 0.00 0.00 179.97 179.10 2kpq h ALA 60 N 0.98 1.23 -0.11 2.80 0.00 -0.42 -2.04 119.26 121.69 2kpq h ALA 60 Ca 0.17 -0.34 -0.11 0.00 0.00 0.00 0.00 54.91 54.62 2kpq h ALA 60 Cb 0.51 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 2kpq h ALA 60 CO 0.02 0.51 -0.44 1.03 0.00 0.00 0.00 179.25 180.38 2kpq h SER 61 N 0.25 0.28 0.30 0.00 0.87 -0.60 -1.86 113.55 112.79 2kpq h SER 61 Ca 0.04 -0.12 0.00 0.00 -1.23 0.00 0.00 61.79 60.47 2kpq h SER 61 Cb 0.65 -0.08 0.00 0.00 -0.44 0.00 0.00 62.40 62.54 2kpq h SER 61 CO 0.05 0.68 0.00 0.18 -0.53 0.00 0.00 176.83 177.21 2kpq n LEU 62 N -4.00 0.00 -0.00 2.23 4.77 -0.54 -1.49 117.00 117.96 2kpq n LEU 62 Ca -0.02 0.22 0.10 0.00 -0.03 0.00 0.00 56.01 56.29 2kpq n LEU 62 Cb 0.50 -0.22 -0.13 0.00 -2.33 0.00 0.00 43.42 41.23 2kpq n LEU 62 CO 0.42 -0.07 -0.31 0.23 -1.33 0.00 0.00 177.39 176.33 2kpq n MET 63 N -1.22 0.40 -0.27 3.23 2.81 -0.73 -2.71 117.12 118.62 2kpq n MET 63 Ca 0.11 -0.07 0.00 0.00 -1.81 0.00 0.00 57.70 55.93 2kpq n MET 63 Cb 0.14 -1.48 0.00 0.00 -0.71 0.00 0.00 33.22 31.18 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 1.42 0.64 0.07 3.03 0.00 -0.55 -4.79 105.19 105.00 2kpq n GLY 64 Ca 0.01 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.16 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 0.00 0.65 -4.20 1.61 8.00 -1.01 -4.60 116.55 117.00 2kpq n ASP 65 Ca 0.00 0.28 -0.35 0.00 0.71 0.00 0.00 54.79 55.43 2kpq n ASP 65 Cb 0.00 -0.24 -0.14 0.00 -0.02 0.00 0.00 41.12 40.73 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 -3.11 3.13 -1.00 2.53 1.01 -1.21 -4.95 120.40 116.79 2kpq s VAL 66 Ca 0.09 -1.23 -0.22 0.00 0.00 0.00 0.00 61.98 60.62 2kpq s VAL 66 Cb 0.14 -2.74 0.07 0.00 0.00 0.00 0.00 36.38 33.85 2kpq s VAL 66 CO 0.65 -0.04 1.37 0.00 0.00 0.00 0.00 175.10 177.08 2kpq s ALA 67 N 1.30 2.91 0.00 5.51 0.00 -1.26 -4.61 121.76 125.61 2kpq s ALA 67 Ca -0.03 -2.42 0.00 0.00 0.00 0.00 0.00 51.96 49.51 2kpq s ALA 67 Cb -0.19 -4.40 0.00 0.00 0.00 0.00 0.00 23.12 18.53 2kpq s ALA 67 CO -0.01 -3.43 0.00 0.41 0.00 0.00 0.00 175.76 172.73 2kpq n GLY 68 N 6.46 0.34 0.32 0.00 0.00 -1.26 -2.92 105.19 108.12 2kpq n GLY 68 Ca 0.31 0.42 0.15 0.00 0.00 0.00 0.00 46.02 46.89 2kpq n GLY 68 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2kpq h GLU 69 N 0.00 0.14 -0.56 1.61 4.57 -1.95 -0.09 114.58 118.29 2kpq h GLU 69 Ca 0.00 -0.01 0.07 0.00 -1.18 0.00 0.00 59.36 58.24 2kpq h GLU 69 Cb 0.00 -0.03 -0.06 0.00 -0.16 0.00 0.00 28.75 28.50 2kpq h GLU 69 CO 0.00 0.09 0.25 0.82 -1.18 0.00 0.00 179.01 179.00 2kpq h ILE 70 N 0.14 0.88 -0.13 2.32 2.04 -1.89 -0.76 117.51 120.10 2kpq h ILE 70 Ca 0.58 -0.16 -0.14 0.00 1.00 0.00 0.00 64.86 66.14 2kpq h ILE 70 Cb 1.22 0.36 -0.01 0.00 -0.74 0.00 0.00 36.82 37.65 2kpq h ILE 70 CO -0.73 0.09 -0.54 0.00 0.00 0.00 0.00 178.15 176.97 2kpq h ALA 71 N 1.34 0.84 -0.02 1.87 0.00 -1.29 -2.19 119.26 119.81 2kpq h ALA 71 Ca 0.27 -0.50 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 2kpq h ALA 71 Cb 0.24 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 2kpq h ALA 71 CO -0.22 0.69 -0.01 -0.09 0.00 0.00 0.00 179.25 179.61 2kpq h ARG 72 N 0.29 0.05 -0.61 0.00 2.43 -0.94 -0.67 114.38 114.93 2kpq h ARG 72 Ca 0.01 -0.02 -0.07 0.00 -0.81 0.00 0.00 59.98 59.09 2kpq h ARG 72 Cb 1.04 -0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.57 2kpq h ARG 72 CO 0.09 0.48 0.11 1.79 -1.51 0.00 0.00 179.97 180.93 2kpq h THR 73 N -0.38 1.26 -0.23 0.20 1.35 -1.19 -2.47 112.91 111.44 2kpq h THR 73 Ca 0.00 -0.98 -0.12 0.00 -0.55 0.00 0.00 66.41 64.77 2kpq h THR 73 Cb 0.47 0.71 -0.01 0.00 -1.73 0.00 0.00 68.15 67.59 2kpq h THR 73 CO 0.00 0.36 -0.36 0.00 -0.25 0.00 0.00 175.52 175.28 2kpq h ALA 74 N 1.03 0.95 -0.57 6.62 0.00 -1.41 -2.45 119.26 123.43 2kpq h ALA 74 Ca 0.19 -0.41 -0.04 0.00 0.00 0.00 0.00 54.91 54.65 2kpq h ALA 74 Cb 0.41 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 2kpq h ALA 74 CO 0.01 0.62 0.21 0.35 0.00 0.00 0.00 179.25 180.44 2kpq h PHE 75 N 0.43 0.88 -0.35 0.00 3.57 -0.85 -1.77 116.94 118.84 2kpq h PHE 75 Ca 0.05 -0.07 -0.07 0.00 3.53 0.00 0.00 57.97 61.41 2kpq h PHE 75 Cb 0.83 -0.26 -0.02 0.00 2.79 0.00 0.00 35.95 39.29 2kpq h PHE 75 CO 0.03 0.72 -0.06 0.28 -2.23 0.00 0.00 178.31 177.04 2kpq h VAL 76 N 0.78 1.22 0.00 1.41 2.07 -1.32 -1.75 116.25 118.66 2kpq h VAL 76 Ca 0.19 -0.95 -0.05 0.00 0.82 0.00 0.00 66.70 66.70 2kpq h VAL 76 Cb 0.22 1.03 -0.01 0.00 -1.52 0.00 0.00 31.29 31.01 2kpq h VAL 76 CO -0.01 0.32 -0.24 0.00 0.02 0.00 0.00 177.57 177.66 2kpq h ALA 77 N 1.40 1.43 0.01 1.67 0.00 -0.93 -2.29 119.26 120.55 2kpq h ALA 77 Ca 0.11 -0.22 -0.24 0.00 0.00 0.00 0.00 54.91 54.56 2kpq h ALA 77 Cb 0.44 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.20 2kpq h ALA 77 CO 0.02 0.30 -0.99 0.00 0.00 0.00 0.00 179.25 178.58 2kpq h ALA 78 N 1.76 0.30 0.00 0.00 0.00 -0.51 -3.06 119.26 117.76 2kpq h ALA 78 Ca -0.00 -0.72 0.00 0.00 0.00 0.00 0.00 54.91 54.19 2kpq h ALA 78 Cb 0.47 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.26 2kpq h ALA 78 CO 0.03 0.80 0.00 0.45 0.00 0.00 0.00 179.25 180.54 2kpq n SER 79 N -3.75 0.06 -0.25 0.00 2.88 -0.78 -2.58 113.62 109.19 2kpq n SER 79 Ca -0.08 0.51 -0.04 0.00 -1.33 0.00 0.00 58.87 57.94 2kpq n SER 79 Cb 0.86 -0.53 0.07 0.00 -0.75 0.00 0.00 64.21 63.86 2kpq n SER 79 CO 0.00 0.00 0.00 -0.09 -1.23 0.00 0.00 175.04 173.72 2kpq h ARG 80 N 0.00 0.88 0.00 -1.46 9.65 -1.34 -1.90 114.38 120.21 2kpq h ARG 80 Ca 0.00 -0.05 0.00 0.00 -1.10 0.00 0.00 59.98 58.83 2kpq h ARG 80 Cb 0.27 -0.20 0.00 0.00 -1.39 0.00 0.00 29.97 28.65 2kpq h ARG 80 CO 0.00 0.58 0.00 1.04 2.80 0.00 0.00 179.97 184.39 2kpq n GLN 81 N -4.63 0.05 0.00 0.20 6.02 -1.07 -1.82 117.38 116.14 2kpq n GLN 81 Ca 0.07 0.07 0.15 0.00 -0.01 0.00 0.00 57.00 57.28 2kpq n GLN 81 Cb 0.06 -1.50 0.69 0.00 1.02 0.00 0.00 30.24 30.51 2kpq n GLN 81 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2kpq n ALA 82 N -1.47 2.68 -2.06 -1.58 0.00 -0.72 -4.85 120.51 112.52 2kpq n ALA 82 Ca 0.07 -0.24 -0.15 0.00 0.00 0.00 0.00 53.44 53.11 2kpq n ALA 82 Cb 0.28 -1.39 -0.02 0.00 0.00 0.00 0.00 19.45 18.32 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 -0.97 -0.53 -3.25 0.00 8.25 -0.75 -4.95 115.22 113.02 2kpq n HIS 83 Ca 0.16 0.00 -0.04 0.00 -0.26 0.00 0.00 57.72 57.58 2kpq n HIS 83 Cb 0.25 -3.05 -0.04 0.00 1.12 0.00 0.00 29.99 28.27 2kpq n HIS 83 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2kpq s LEU 85 N 2.59 3.61 0.52 0.00 1.43 -1.26 -4.66 118.68 120.90 2kpq s LEU 85 Ca 0.10 -0.51 0.27 0.00 -1.03 0.00 0.00 54.13 52.96 2kpq s LEU 85 Cb -0.11 -2.37 1.41 0.00 0.03 0.00 0.00 46.19 45.14 2kpq s LEU 85 CO -0.27 -0.58 2.06 -0.03 0.23 0.00 0.00 176.35 177.75 2kpq h MET 86 N 0.95 0.00 0.00 1.70 1.85 -1.91 -1.06 114.93 116.46 2kpq h MET 86 Ca -0.42 0.00 0.00 0.00 -0.61 0.00 0.00 59.70 58.67 2kpq h MET 86 Cb 1.27 0.00 0.00 0.00 0.43 0.00 0.00 31.60 33.30 2kpq h MET 86 CO 0.53 0.13 -0.08 1.49 -0.40 0.00 0.00 176.91 178.58 2kpq h GLU 87 N 0.00 0.00 -5.45 0.39 4.81 -1.95 -3.44 114.58 108.94 2kpq h GLU 87 Ca -0.00 0.00 -0.64 0.00 -0.13 0.00 0.00 59.36 58.59 2kpq h GLU 87 Cb 0.36 0.00 -0.14 0.00 0.63 0.00 0.00 28.75 29.59 2kpq h GLU 87 CO 0.02 0.00 0.13 0.34 -0.73 0.00 0.00 179.01 178.77 2kpq s ASP 88 N -5.02 6.37 -0.70 1.04 2.15 -0.40 -5.00 116.67 115.12 2kpq s ASP 88 Ca 0.09 -0.09 -0.26 0.00 0.43 0.00 0.00 52.55 52.71 2kpq s ASP 88 Cb 0.10 -2.32 0.04 0.00 -0.30 0.00 0.00 42.92 40.44 2kpq s ASP 88 CO 0.63 -0.68 1.20 -0.54 -0.17 0.00 0.00 175.17 175.61 2kpq s LYS 89 N 2.77 3.22 0.33 4.34 1.02 -1.26 -4.65 119.74 125.51 2kpq s LYS 89 Ca 0.23 -0.28 0.16 0.00 0.02 0.00 0.00 55.97 56.11 2kpq s LYS 89 Cb -0.14 -4.16 0.47 0.00 -0.52 0.00 0.00 37.83 33.48 2kpq s LYS 89 CO 0.17 -2.01 1.64 0.00 -0.92 0.00 0.00 175.35 174.23 2kpq h ALA 90 N 9.86 0.89 -3.38 5.17 0.00 -1.93 -3.44 119.26 126.42 2kpq h ALA 90 Ca -0.28 -0.42 -0.65 0.00 0.00 0.00 0.00 54.91 53.56 2kpq h ALA 90 Cb 1.06 -0.07 -0.15 0.00 0.00 0.00 0.00 17.79 18.62 2kpq h ALA 90 CO 1.24 0.58 -0.72 -1.21 0.00 0.00 0.00 179.25 179.15 2kpq s GLU 91 N -3.42 2.18 -0.35 0.00 2.02 -1.26 -5.01 118.70 112.86 2kpq s GLU 91 Ca 0.01 -1.05 -0.00 0.00 0.02 0.00 0.00 54.97 53.94 2kpq s GLU 91 Cb 0.10 -2.31 0.13 0.00 0.10 0.00 0.00 34.13 32.15 2kpq s GLU 91 CO 0.71 0.49 0.18 0.00 0.02 0.00 0.00 175.26 176.67 2kpq s ALA 92 N -1.35 1.20 0.24 5.21 0.00 -1.26 -5.13 121.76 120.67 2kpq s ALA 92 Ca 0.23 -1.83 -0.30 0.00 0.00 0.00 0.00 51.96 50.07 2kpq s ALA 92 Cb -0.11 -1.62 -0.09 0.00 0.00 0.00 0.00 23.12 21.30 2kpq s ALA 92 CO 0.15 -1.95 1.22 -1.25 0.00 0.00 0.00 175.76 173.93 2kpq s PRO 93 N 1.21 4.48 0.00 0.00 0.04 -1.26 -4.93 135.00 134.54 2kpq s PRO 93 Ca 0.15 1.97 0.25 0.00 0.04 0.00 0.00 61.00 63.40 2kpq s PRO 93 Cb -0.21 -3.18 0.36 0.00 0.04 0.00 0.00 34.50 31.50 2kpq s PRO 93 CO -0.10 -0.07 1.34 0.27 0.04 0.00 0.00 177.00 178.47 2kpq n ASN 94 N 1.88 2.35 0.01 6.66 6.94 -1.26 -4.01 115.26 127.83 2kpq n ASN 94 Ca 0.03 -1.71 0.13 0.00 -0.02 0.00 0.00 54.58 53.00 2kpq n ASN 94 Cb 0.44 0.11 0.38 0.00 -2.36 0.00 0.00 39.78 38.35 2kpq n ASN 94 CO 0.00 0.00 0.00 0.41 -1.03 0.00 0.00 177.26 176.64 2kpq n THR 95 N 0.68 0.08 -3.42 5.53 -1.04 -1.26 -4.80 114.28 110.05 2kpq n THR 95 Ca 0.14 -0.05 -0.39 0.00 -2.04 0.00 0.00 64.05 61.71 2kpq n THR 95 Cb 0.51 -0.10 -0.09 0.00 -1.82 0.00 0.00 70.33 68.83 2kpq n THR 95 CO 0.00 0.00 0.00 -0.51 -0.64 0.00 0.00 175.07 173.92 2kpq s ILE 96 N -3.03 5.20 -0.50 12.58 2.07 -1.26 -5.03 121.20 131.24 2kpq s ILE 96 Ca 0.11 0.57 -0.28 0.00 -1.41 0.00 0.00 60.65 59.64 2kpq s ILE 96 Cb 0.17 -3.68 0.03 0.00 0.13 0.00 0.00 42.46 39.11 2kpq s ILE 96 CO 0.64 0.21 1.12 0.00 -1.91 0.00 0.00 174.94 174.99 2kpq s ALA 97 N 1.73 3.13 0.08 1.50 0.00 -1.26 -4.92 121.76 122.02 2kpq s ALA 97 Ca 0.15 -0.60 -0.18 0.00 0.00 0.00 0.00 51.96 51.33 2kpq s ALA 97 Cb -0.15 -3.89 -0.09 0.00 0.00 0.00 0.00 23.12 18.99 2kpq s ALA 97 CO 0.09 -2.32 1.50 0.66 0.00 0.00 0.00 175.76 175.68 2kpq h SER 98 N 9.28 0.45 0.00 0.00 4.64 -1.98 -3.48 113.55 122.47 2kpq h SER 98 Ca -0.24 -0.34 0.00 0.00 -0.47 0.00 0.00 61.79 60.75 2kpq h SER 98 Cb 1.06 -0.12 0.00 0.00 -0.31 0.00 0.00 62.40 63.03 2kpq h SER 98 CO 1.13 0.68 0.00 0.61 -0.87 0.00 0.00 176.83 178.38 2kpq n GLY 99 N -0.23 0.72 0.00 -0.77 0.00 -1.26 -5.33 105.19 98.31 2kpq n GLY 99 Ca -0.04 -0.72 0.00 0.00 0.00 0.00 0.00 46.02 45.26 2kpq n GLY 99 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18