#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 3.35 -0.15 0.03 2.02 -1.26 -4.94 118.70 117.74 2kpq s GLU 2 Ca 0.00 -0.36 -0.06 0.00 0.02 0.00 0.00 54.97 54.57 2kpq s GLU 2 Cb 0.00 -2.96 -0.04 0.00 0.10 0.00 0.00 34.13 31.23 2kpq s GLU 2 CO 0.00 0.57 0.06 0.08 0.02 0.00 0.00 175.26 175.99 2kpq s VAL 3 N -0.51 4.75 -0.03 2.63 1.01 -1.26 -5.02 120.40 121.97 2kpq s VAL 3 Ca 0.10 -0.06 -0.11 0.00 0.00 0.00 0.00 61.98 61.91 2kpq s VAL 3 Cb -0.12 -3.10 -0.06 0.00 0.00 0.00 0.00 36.38 33.10 2kpq s VAL 3 CO 0.02 0.51 0.54 1.56 0.00 0.00 0.00 175.10 177.74 2kpq h GLN 4 N 6.14 -0.38 -4.66 2.72 7.50 -1.99 -3.42 115.11 121.03 2kpq h GLN 4 Ca -0.42 0.03 -0.69 0.00 0.50 0.00 0.00 58.65 58.06 2kpq h GLN 4 Cb 1.18 0.09 -0.23 0.00 0.05 0.00 0.00 27.48 28.57 2kpq h GLN 4 CO 0.65 -0.25 -0.52 -1.12 -1.50 0.00 0.00 178.83 176.10 2kpq s SER 5 N -4.35 5.75 0.00 1.46 0.01 -1.26 -4.96 113.70 110.35 2kpq s SER 5 Ca -0.06 -0.75 0.13 0.00 1.31 0.00 0.00 55.95 56.58 2kpq s SER 5 Cb 0.01 -2.04 0.76 0.00 0.21 0.00 0.00 66.02 64.95 2kpq s SER 5 CO 0.17 -0.31 1.21 0.23 0.41 0.00 0.00 173.24 174.95 2kpq n MET 6 N 5.02 0.57 0.21 12.44 2.81 -1.26 -1.56 117.12 135.35 2kpq n MET 6 Ca -0.13 0.00 0.05 0.00 -1.81 0.00 0.00 57.70 55.82 2kpq n MET 6 Cb 0.48 -1.35 0.47 0.00 -0.71 0.00 0.00 33.22 32.11 2kpq n MET 6 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 2kpq h LEU 7 N 0.00 0.00 -9.34 4.03 3.38 -1.98 -3.41 115.31 107.99 2kpq h LEU 7 Ca 0.00 0.00 -0.60 0.00 0.09 0.00 0.00 57.88 57.37 2kpq h LEU 7 Cb 0.00 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 40.65 2kpq h LEU 7 CO 0.00 0.26 -0.38 -0.22 0.09 0.00 0.00 178.44 178.19 2kpq s LEU 8 N -8.13 4.26 -0.01 1.67 2.96 -0.60 -5.08 118.68 113.74 2kpq s LEU 8 Ca -0.03 0.44 -0.19 0.00 -0.22 0.00 0.00 54.13 54.13 2kpq s LEU 8 Cb 0.14 -2.27 -0.05 0.00 0.50 0.00 0.00 46.19 44.51 2kpq s LEU 8 CO 0.69 0.16 0.55 0.21 -1.32 0.00 0.00 176.35 176.64 2kpq s ASN 9 N 0.24 6.93 0.14 3.68 3.84 -1.26 -4.91 114.94 123.59 2kpq s ASN 9 Ca 0.14 1.10 -0.26 0.00 0.21 0.00 0.00 52.86 54.05 2kpq s ASN 9 Cb -0.12 -2.34 -0.02 0.00 -0.55 0.00 0.00 41.25 38.22 2kpq s ASN 9 CO 0.02 0.15 1.61 -0.78 -2.79 0.00 0.00 177.10 175.31 2kpq h ASP 10 N 5.48 -1.02 -3.36 -4.21 3.58 -1.95 -3.32 116.42 111.62 2kpq h ASP 10 Ca -0.46 0.15 -0.60 0.00 0.42 0.00 0.00 57.03 56.53 2kpq h ASP 10 Cb 1.20 0.43 -0.40 0.00 1.72 0.00 0.00 39.33 42.29 2kpq h ASP 10 CO 0.68 -0.36 -0.75 0.54 -2.88 0.00 0.00 179.24 176.48 2kpq s VAL 11 N -5.99 1.22 0.30 2.25 0.11 -1.26 -4.91 120.40 112.12 2kpq s VAL 11 Ca -0.15 -2.12 -0.28 0.00 -2.93 0.00 0.00 61.98 56.50 2kpq s VAL 11 Cb 0.10 -1.88 -0.09 0.00 -1.53 0.00 0.00 36.38 32.98 2kpq s VAL 11 CO 0.66 -0.81 1.05 -0.75 -3.33 0.00 0.00 175.10 171.92 2kpq s LYS 12 N 0.84 4.56 0.17 1.54 2.20 -1.25 -1.00 119.74 126.81 2kpq s LYS 12 Ca 0.15 1.65 -0.30 0.00 -0.36 0.00 0.00 55.97 57.10 2kpq s LYS 12 Cb -0.22 -3.03 -0.07 0.00 -1.51 0.00 0.00 37.83 33.00 2kpq s LYS 12 CO -0.09 0.19 1.04 -1.58 -0.36 0.00 0.00 175.35 174.55 2kpq s TRP 13 N -1.31 3.71 0.21 4.03 0.51 0.84 -4.82 118.94 122.11 2kpq s TRP 13 Ca 0.47 1.70 -0.07 0.00 -2.12 0.00 0.00 56.10 56.08 2kpq s TRP 13 Cb -0.28 -3.17 0.15 0.00 -0.81 0.00 0.00 33.47 29.36 2kpq s TRP 13 CO 0.35 -0.23 1.74 1.05 -0.51 0.00 0.00 176.95 179.34 2kpq h GLU 14 N 5.11 1.13 -3.91 4.98 4.11 -1.90 -3.39 114.58 120.72 2kpq h GLU 14 Ca -0.44 -0.26 -0.60 0.00 0.07 0.00 0.00 59.36 58.13 2kpq h GLU 14 Cb 1.21 -0.15 -0.40 0.00 0.50 0.00 0.00 28.75 29.91 2kpq h GLU 14 CO 0.72 0.98 -0.75 0.15 0.07 0.00 0.00 179.01 180.18 2kpq s LYS 15 N -5.33 0.97 0.76 1.06 1.02 -1.26 -5.08 119.74 111.88 2kpq s LYS 15 Ca -0.12 -1.28 -0.16 0.00 0.02 0.00 0.00 55.97 54.42 2kpq s LYS 15 Cb 0.15 -2.36 -0.07 0.00 -0.52 0.00 0.00 37.83 35.03 2kpq s LYS 15 CO 0.84 -0.95 0.19 -2.30 -0.92 0.00 0.00 175.35 172.21 2kpq n PRO 16 N 4.67 0.13 -4.56 -1.68 -0.02 -1.26 -4.91 135.00 127.37 2kpq n PRO 16 Ca -0.01 0.07 -0.27 0.00 -2.02 0.00 0.00 63.50 61.28 2kpq n PRO 16 Cb 0.42 -1.56 -0.17 0.00 -0.02 0.00 0.00 33.50 32.18 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 -2.00 1.33 -0.19 -1.45 1.01 -1.14 -4.97 120.40 112.99 2kpq s VAL 17 Ca 0.59 -0.57 -0.05 0.00 0.00 0.00 0.00 61.98 61.95 2kpq s VAL 17 Cb -0.33 -1.21 -0.03 0.00 0.00 0.00 0.00 36.38 34.81 2kpq s VAL 17 CO 0.65 0.40 -0.01 -0.89 0.00 0.00 0.00 175.10 175.25 2kpq s THR 18 N 0.80 3.99 0.04 3.92 2.01 -1.26 -0.67 115.64 124.48 2kpq s THR 18 Ca -0.11 -0.31 0.09 0.00 0.31 0.00 0.00 61.69 61.67 2kpq s THR 18 Cb -0.16 -2.79 -0.03 0.00 0.01 0.00 0.00 72.50 69.54 2kpq s THR 18 CO 0.02 0.45 -0.24 -0.51 -0.69 0.00 0.00 174.62 173.64 2kpq s ILE 19 N 0.80 2.31 -0.14 1.82 2.07 0.50 -4.57 121.20 123.99 2kpq s ILE 19 Ca 0.00 -1.33 -0.05 0.00 -1.41 0.00 0.00 60.65 57.86 2kpq s ILE 19 Cb -0.14 -1.92 -0.04 0.00 0.13 0.00 0.00 42.46 40.49 2kpq s ILE 19 CO 0.02 0.37 0.05 -0.55 -1.91 0.00 0.00 174.94 172.91 2kpq s SER 20 N -1.27 5.55 0.85 4.50 0.15 -1.26 0.26 113.70 122.48 2kpq s SER 20 Ca 0.12 0.15 -0.10 0.00 0.70 0.00 0.00 55.95 56.82 2kpq s SER 20 Cb -0.10 -1.81 0.15 0.00 -1.71 0.00 0.00 66.02 62.56 2kpq s SER 20 CO 0.03 0.28 1.17 -0.76 1.20 0.00 0.00 173.24 175.16 2kpq s LEU 21 N -0.27 2.80 0.52 3.45 1.02 -0.95 -4.79 118.68 120.47 2kpq s LEU 21 Ca 0.08 0.10 0.18 0.00 0.02 0.00 0.00 54.13 54.50 2kpq s LEU 21 Cb -0.12 -2.33 1.31 0.00 0.02 0.00 0.00 46.19 45.06 2kpq s LEU 21 CO 0.02 -2.28 2.14 -0.61 0.02 0.00 0.00 176.35 175.63 2kpq h GLN 22 N -1.13 0.00 -0.08 1.70 4.15 -1.96 -0.63 115.11 117.16 2kpq h GLN 22 Ca -0.42 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.00 2kpq h GLN 22 Cb 1.26 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.95 2kpq h GLN 22 CO 0.42 0.00 0.00 -1.71 -1.93 0.00 0.00 178.83 175.61 2kpq n ASN 23 N -4.49 2.13 -1.26 -0.69 5.15 -1.26 -4.95 115.26 109.89 2kpq n ASN 23 Ca -0.02 -1.72 0.00 0.00 -0.60 0.00 0.00 54.58 52.24 2kpq n ASN 23 Cb 0.14 -0.04 0.00 0.00 -0.53 0.00 0.00 39.78 39.35 2kpq n ASN 23 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 2kpq n GLY 24 N 1.25 -0.18 2.67 8.20 0.00 -0.24 -5.09 105.19 111.79 2kpq n GLY 24 Ca 0.17 -0.27 -0.27 0.00 0.00 0.00 0.00 46.02 45.65 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 -2.46 0.70 -0.43 4.61 0.00 -1.25 -4.88 121.76 118.04 2kpq s ALA 25 Ca 0.00 -0.49 -0.29 0.00 0.00 0.00 0.00 51.96 51.18 2kpq s ALA 25 Cb 0.00 -1.10 0.01 0.00 0.00 0.00 0.00 23.12 22.03 2kpq s ALA 25 CO 0.00 -1.17 1.43 -2.14 0.00 0.00 0.00 175.76 173.88 2kpq s PRO 26 N 2.00 3.51 -0.27 0.00 0.02 -1.25 -2.25 135.00 136.76 2kpq s PRO 26 Ca 0.01 0.88 -0.11 0.00 0.02 0.00 0.00 61.00 61.80 2kpq s PRO 26 Cb -0.17 -4.05 -0.05 0.00 0.02 0.00 0.00 34.50 30.26 2kpq s PRO 26 CO -0.08 -1.65 0.18 1.03 -0.33 0.00 0.00 177.00 176.15 2kpq s ARG 27 N 5.07 3.94 -0.21 5.54 0.52 0.14 -4.88 118.95 129.08 2kpq s ARG 27 Ca 0.61 -0.33 -0.06 0.00 -0.52 0.00 0.00 55.73 55.43 2kpq s ARG 27 Cb -0.13 -3.62 -0.03 0.00 0.52 0.00 0.00 34.95 31.69 2kpq s ARG 27 CO 0.32 -0.15 0.03 0.42 0.02 0.00 0.00 175.30 175.94 2kpq s ILE 28 N 1.66 4.21 -0.14 1.52 1.01 -1.26 -0.37 121.20 127.83 2kpq s ILE 28 Ca 0.07 -0.22 -0.06 0.00 0.00 0.00 0.00 60.65 60.44 2kpq s ILE 28 Cb -0.16 -2.92 -0.04 0.00 0.01 0.00 0.00 42.46 39.36 2kpq s ILE 28 CO 0.10 0.41 0.09 -0.36 0.00 0.00 0.00 174.94 175.18 2kpq s PHE 29 N 1.01 3.39 -0.39 3.97 0.08 0.16 -4.96 117.98 121.24 2kpq s PHE 29 Ca 0.03 0.32 0.23 0.00 0.12 0.00 0.00 56.93 57.63 2kpq s PHE 29 Cb -0.14 -1.96 0.24 0.00 -0.57 0.00 0.00 43.02 40.58 2kpq s PHE 29 CO 0.02 0.49 1.39 -0.91 -0.10 0.00 0.00 175.22 176.11 2kpq h ASN 30 N 5.62 0.00 -5.08 1.36 2.35 -1.96 -3.00 115.58 114.86 2kpq h ASN 30 Ca -0.48 -0.01 -0.05 0.00 -0.55 0.00 0.00 56.30 55.21 2kpq h ASN 30 Cb 1.20 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 39.55 2kpq h ASN 30 CO 0.62 0.01 0.19 -0.83 -1.65 0.00 0.00 177.43 175.77 2kpq s GLY 31 N -4.21 0.50 0.22 2.83 0.00 -1.26 -0.11 107.32 105.29 2kpq s GLY 31 Ca 0.04 -0.82 -0.07 0.00 0.00 0.00 0.00 44.72 43.87 2kpq s GLY 31 CO 0.71 -0.40 1.80 -2.08 0.00 0.00 0.00 173.10 173.13 2kpq h VAL 32 N 2.02 1.26 -0.89 1.40 2.07 -1.38 -3.09 116.25 117.64 2kpq h VAL 32 Ca -0.30 -0.79 0.00 0.00 0.82 0.00 0.00 66.70 66.43 2kpq h VAL 32 Cb 1.25 0.27 -0.04 0.00 -1.52 0.00 0.00 31.29 31.24 2kpq h VAL 32 CO 0.38 0.33 0.58 0.22 0.02 0.00 0.00 177.57 179.10 2kpq h TYR 33 N 1.17 1.14 -0.50 1.57 3.20 -1.93 0.99 116.97 122.61 2kpq h TYR 33 Ca 0.27 0.02 -0.05 0.00 3.14 0.00 0.00 58.73 62.11 2kpq h TYR 33 Cb 0.18 -0.38 -0.02 0.00 1.54 0.00 0.00 36.73 38.05 2kpq h TYR 33 CO 0.02 0.73 0.08 0.93 -1.64 0.00 0.00 178.16 178.28 2kpq h GLU 34 N 1.21 0.78 -0.47 1.82 5.08 -1.92 0.46 114.58 121.55 2kpq h GLU 34 Ca 0.32 -0.17 -0.05 0.00 -1.00 0.00 0.00 59.36 58.46 2kpq h GLU 34 Cb -0.12 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.00 2kpq h GLU 34 CO -0.07 0.73 0.10 0.00 -1.00 0.00 0.00 179.01 178.77 2kpq h ALA 35 N 1.35 0.62 -0.57 3.43 0.00 -1.14 -0.08 119.26 122.87 2kpq h ALA 35 Ca 0.16 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 54.82 2kpq h ALA 35 Cb 0.33 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.92 2kpq h ALA 35 CO 0.00 0.33 0.24 0.35 0.00 0.00 0.00 179.25 180.18 2kpq h PHE 36 N 0.64 0.85 -0.56 0.00 3.57 -0.38 0.49 116.94 121.56 2kpq h PHE 36 Ca 0.15 -0.06 -0.09 0.00 3.53 0.00 0.00 57.97 61.50 2kpq h PHE 36 Cb 0.36 -0.26 -0.02 0.00 2.79 0.00 0.00 35.95 38.82 2kpq h PHE 36 CO 0.02 0.68 -0.00 0.22 -2.23 0.00 0.00 178.31 177.00 2kpq h ASP 37 N 0.78 0.96 -0.47 0.41 3.58 -0.78 -2.61 116.42 118.29 2kpq h ASP 37 Ca 0.19 -0.31 0.00 0.00 0.42 0.00 0.00 57.03 57.34 2kpq h ASP 37 Cb 0.17 -0.26 -0.02 0.00 1.72 0.00 0.00 39.33 40.94 2kpq h ASP 37 CO -0.02 1.04 0.31 0.15 -2.88 0.00 0.00 179.24 177.83 2kpq h PHE 38 N 0.87 0.60 -0.64 0.28 3.57 -0.67 0.73 116.94 121.68 2kpq h PHE 38 Ca 0.16 0.01 0.16 0.00 3.53 0.00 0.00 57.97 61.83 2kpq h PHE 38 Cb 0.54 -0.20 -0.03 0.00 2.79 0.00 0.00 35.95 39.05 2kpq h PHE 38 CO 0.04 0.39 0.44 -0.07 -2.23 0.00 0.00 178.31 176.88 2kpq h LEU 39 N 0.64 0.15 0.05 0.59 3.38 -0.59 -0.69 115.31 118.83 2kpq h LEU 39 Ca 0.17 0.01 -0.30 0.00 0.09 0.00 0.00 57.88 57.85 2kpq h LEU 39 Cb -0.06 -0.02 -0.03 0.00 0.09 0.00 0.00 40.66 40.64 2kpq h LEU 39 CO -0.04 0.08 -1.62 1.56 0.09 0.00 0.00 178.44 178.51 2kpq h GLN 40 N 0.16 0.10 0.00 1.13 4.20 -1.05 -3.39 115.11 116.25 2kpq h GLN 40 Ca 0.31 -0.18 0.00 0.00 0.06 0.00 0.00 58.65 58.84 2kpq h GLN 40 Cb 0.99 0.07 0.00 0.00 0.30 0.00 0.00 27.48 28.84 2kpq h GLN 40 CO -0.05 0.82 0.00 0.72 -0.67 0.00 0.00 178.83 179.65 2kpq n HIS 41 N -3.25 0.00 -0.94 2.96 8.25 0.20 -4.73 115.22 117.70 2kpq n HIS 41 Ca -0.17 0.00 -0.07 0.00 -0.26 0.00 0.00 57.72 57.22 2kpq n HIS 41 Cb 1.04 0.00 0.29 0.00 1.12 0.00 0.00 29.99 32.43 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 0.00 3.54 -2.36 -0.41 4.71 -0.83 -4.88 120.64 120.42 2kpq n GLU 42 Ca 0.00 -2.92 -0.43 0.00 -0.01 0.00 0.00 57.16 53.80 2kpq n GLU 42 Cb 0.00 -2.18 -0.02 0.00 -1.01 0.00 0.00 31.44 28.23 2kpq n GLU 42 CO 0.00 0.00 0.00 -0.46 0.09 0.00 0.00 177.13 176.76 2kpq s TRP 43 N -2.88 2.37 -2.67 -0.32 -0.11 -0.73 -4.87 118.94 109.73 2kpq s TRP 43 Ca 0.53 0.64 0.27 0.00 1.22 0.00 0.00 56.10 58.75 2kpq s TRP 43 Cb 0.42 -4.33 0.76 0.00 -1.50 0.00 0.00 33.47 28.82 2kpq s TRP 43 CO 0.13 -1.98 1.58 -0.35 -4.62 0.00 0.00 176.95 171.71 2kpq n PRO 44 N 8.21 1.89 -2.69 5.86 -0.04 -1.26 -4.85 135.00 142.11 2kpq n PRO 44 Ca 0.16 -1.29 -0.42 0.00 -0.04 0.00 0.00 63.50 61.90 2kpq n PRO 44 Cb 0.48 -1.47 -0.03 0.00 -0.04 0.00 0.00 33.50 32.44 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 -2.00 3.07 0.47 0.55 0.00 -1.26 -5.01 121.76 117.58 2kpq s ALA 45 Ca 0.35 -1.01 -0.18 0.00 0.00 0.00 0.00 51.96 51.12 2kpq s ALA 45 Cb 0.21 -3.91 -0.09 0.00 0.00 0.00 0.00 23.12 19.33 2kpq s ALA 45 CO 0.32 -2.54 0.96 1.03 0.00 0.00 0.00 175.76 175.53 2kpq s ARG 46 N 4.52 4.06 0.00 0.00 0.52 -1.26 -4.69 118.95 122.09 2kpq s ARG 46 Ca 0.37 1.00 0.00 0.00 -0.52 0.00 0.00 55.73 56.58 2kpq s ARG 46 Cb -0.10 -2.17 0.00 0.00 0.52 0.00 0.00 34.95 33.20 2kpq s ARG 46 CO 0.23 -0.16 0.00 0.41 0.02 0.00 0.00 175.30 175.80 2kpq n GLY 47 N -1.16 0.46 5.11 -3.53 0.00 -1.26 -4.98 105.19 99.83 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 1.34 0.00 0.00 0.00 173.32 174.66 2kpq n ASP 48 N 0.00 0.00 0.07 1.61 -0.08 -1.26 -4.17 116.55 112.72 2kpq n ASP 48 Ca 0.00 0.00 -0.13 0.00 -1.51 0.00 0.00 54.79 53.15 2kpq n ASP 48 Cb 0.00 0.00 -0.08 0.00 2.34 0.00 0.00 41.12 43.38 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 -0.10 -0.39 -0.67 3.08 -1.99 0.24 114.38 114.56 2kpq h ARG 49 Ca 0.00 0.01 0.05 0.00 0.07 0.00 0.00 59.98 60.11 2kpq h ARG 49 Cb 0.00 0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.05 2kpq h ARG 49 CO 0.00 0.01 0.26 0.00 -1.07 0.00 0.00 179.97 179.17 2kpq h ALA 50 N 0.73 1.96 -0.16 0.04 0.00 -1.96 -0.08 119.26 119.79 2kpq h ALA 50 Ca -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.84 2kpq h ALA 50 Cb 0.16 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 2kpq h ALA 50 CO 0.02 -0.02 -0.09 1.25 0.00 0.00 0.00 179.25 180.41 2kpq h HIS 51 N 0.32 0.40 -0.59 0.00 -0.00 -1.63 -2.95 115.15 110.70 2kpq h HIS 51 Ca 0.17 -0.10 -0.04 0.00 -0.00 0.00 0.00 60.37 60.40 2kpq h HIS 51 Cb 0.26 -0.09 -0.03 0.00 -0.00 0.00 0.00 27.41 27.55 2kpq h HIS 51 CO -0.00 0.67 0.22 0.93 -0.00 0.00 0.00 177.93 179.75 2kpq h GLU 52 N 0.02 0.87 -0.54 5.26 5.08 0.42 -2.46 114.58 123.23 2kpq h GLU 52 Ca 0.03 -0.15 0.04 0.00 -1.00 0.00 0.00 59.36 58.29 2kpq h GLU 52 Cb 0.57 -0.15 -0.04 0.00 0.50 0.00 0.00 28.75 29.63 2kpq h GLU 52 CO 0.03 0.73 0.29 1.96 -1.00 0.00 0.00 179.01 181.02 2kpq h GLN 53 N 0.85 0.56 -0.92 2.33 4.20 -1.02 0.15 115.11 121.26 2kpq h GLN 53 Ca 0.20 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 58.87 2kpq h GLN 53 Cb 0.20 -0.13 -0.04 0.00 0.30 0.00 0.00 27.48 27.81 2kpq h GLN 53 CO -0.01 0.37 0.56 0.00 -0.67 0.00 0.00 178.83 179.07 2kpq h ALA 54 N 1.27 1.18 -0.48 3.87 0.00 -1.28 -1.11 119.26 122.71 2kpq h ALA 54 Ca 0.23 -0.10 -0.10 0.00 0.00 0.00 0.00 54.91 54.94 2kpq h ALA 54 Cb 0.10 -0.37 -0.02 0.00 0.00 0.00 0.00 17.79 17.50 2kpq h ALA 54 CO -0.14 0.63 -0.10 -0.07 0.00 0.00 0.00 179.25 179.58 2kpq h LEU 55 N 1.27 0.91 -0.81 0.00 4.07 -0.97 -1.89 115.31 117.88 2kpq h LEU 55 Ca 0.33 -0.35 0.03 0.00 0.08 0.00 0.00 57.88 57.96 2kpq h LEU 55 Cb -0.05 -0.25 -0.05 0.00 1.08 0.00 0.00 40.66 41.39 2kpq h LEU 55 CO -0.06 1.06 0.52 -0.09 -1.08 0.00 0.00 178.44 178.79 2kpq h ARG 56 N 0.76 1.00 -0.44 1.13 9.65 -0.22 0.44 114.38 126.69 2kpq h ARG 56 Ca 0.12 -0.06 -0.04 0.00 -1.10 0.00 0.00 59.98 58.90 2kpq h ARG 56 Cb 0.65 -0.23 -0.02 0.00 -1.39 0.00 0.00 29.97 28.98 2kpq h ARG 56 CO 0.04 0.66 0.10 -0.07 2.80 0.00 0.00 179.97 183.51 2kpq h LEU 57 N 1.03 0.68 -0.36 3.80 3.38 -1.05 0.13 115.31 122.92 2kpq h LEU 57 Ca 0.32 -0.23 -0.10 0.00 0.09 0.00 0.00 57.88 57.95 2kpq h LEU 57 Cb -0.02 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.54 2kpq h LEU 57 CO -0.10 0.74 -0.16 0.00 0.09 0.00 0.00 178.44 179.00 2kpq h ARG 59 N 0.54 1.00 -0.49 0.00 2.43 -0.01 0.66 114.38 118.51 2kpq h ARG 59 Ca 0.08 -0.15 -0.05 0.00 -0.81 0.00 0.00 59.98 59.05 2kpq h ARG 59 Cb 0.70 -0.18 -0.02 0.00 -0.42 0.00 0.00 29.97 30.05 2kpq h ARG 59 CO 0.05 0.80 0.09 0.00 -1.51 0.00 0.00 179.97 179.40 2kpq h ALA 60 N 1.34 1.24 -0.13 2.80 0.00 -0.82 -0.94 119.26 122.76 2kpq h ALA 60 Ca 0.23 -0.21 -0.16 0.00 0.00 0.00 0.00 54.91 54.78 2kpq h ALA 60 Cb 0.16 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 2kpq h ALA 60 CO -0.02 0.52 -0.60 0.77 0.00 0.00 0.00 179.25 179.91 2kpq h SER 61 N 0.73 0.49 0.50 0.00 0.02 -0.67 -2.71 113.55 111.91 2kpq h SER 61 Ca 0.16 -0.28 -0.05 0.00 -0.84 0.00 0.00 61.79 60.78 2kpq h SER 61 Cb 0.31 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 62.70 2kpq h SER 61 CO 0.00 0.98 -0.24 -0.07 -1.14 0.00 0.00 176.83 176.36 2kpq h LEU 62 N 0.32 0.00 -1.24 5.07 3.38 -0.32 0.09 115.31 122.61 2kpq h LEU 62 Ca -0.01 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.90 2kpq h LEU 62 Cb 1.14 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.88 2kpq h LEU 62 CO 0.11 0.24 -0.30 0.24 0.09 0.00 0.00 178.44 178.81 2kpq h MET 63 N 0.00 0.00 0.00 1.13 2.86 -0.88 -3.30 114.93 114.74 2kpq h MET 63 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 2kpq h MET 63 Cb 0.56 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.22 2kpq h MET 63 CO 0.03 0.30 0.00 0.41 1.06 0.00 0.00 176.91 178.72 2kpq n GLY 64 N -0.13 0.81 1.51 8.32 0.00 0.02 -4.96 105.19 110.76 2kpq n GLY 64 Ca -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.98 2kpq n GLY 64 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kpq n ASP 65 N 0.00 3.91 -3.97 1.61 2.03 -1.18 -4.90 116.55 114.04 2kpq n ASP 65 Ca 0.00 -3.34 -0.20 0.00 0.52 0.00 0.00 54.79 51.76 2kpq n ASP 65 Cb 0.00 -0.67 -0.16 0.00 -0.72 0.00 0.00 41.12 39.57 2kpq n ASP 65 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 2kpq s VAL 66 N -3.04 0.74 0.44 5.18 1.01 -1.26 -4.95 120.40 118.52 2kpq s VAL 66 Ca 0.49 -0.30 -0.22 0.00 0.00 0.00 0.00 61.98 61.95 2kpq s VAL 66 Cb 0.41 -0.68 -0.09 0.00 0.00 0.00 0.00 36.38 36.01 2kpq s VAL 66 CO 0.09 0.25 1.00 0.00 0.00 0.00 0.00 175.10 176.44 2kpq s ALA 67 N 0.41 2.99 0.12 5.51 0.00 -1.26 -4.85 121.76 124.68 2kpq s ALA 67 Ca -0.06 0.55 -0.20 0.00 0.00 0.00 0.00 51.96 52.24 2kpq s ALA 67 Cb -0.11 -3.22 -0.04 0.00 0.00 0.00 0.00 23.12 19.75 2kpq s ALA 67 CO 0.01 -0.12 1.71 0.78 0.00 0.00 0.00 175.76 178.15 2kpq h GLY 68 N 1.96 0.14 2.00 0.00 0.00 -1.98 -2.16 103.07 103.02 2kpq h GLY 68 Ca -0.49 0.05 -0.04 0.00 0.00 0.00 0.00 47.33 46.85 2kpq h GLY 68 CO 0.61 -0.06 -0.17 -2.09 0.00 0.00 0.00 176.54 174.83 2kpq h GLU 69 N 0.02 0.00 0.22 4.80 4.81 -1.94 0.58 114.58 123.07 2kpq h GLU 69 Ca 0.08 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.30 2kpq h GLU 69 Cb 0.12 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.50 2kpq h GLU 69 CO -0.17 0.17 -0.11 0.82 -0.73 0.00 0.00 179.01 179.00 2kpq h ILE 70 N 0.00 0.82 -0.62 2.32 2.04 -1.79 0.21 117.51 120.50 2kpq h ILE 70 Ca -0.00 -0.22 -0.03 0.00 1.00 0.00 0.00 64.86 65.61 2kpq h ILE 70 Cb 0.42 0.96 -0.03 0.00 -0.74 0.00 0.00 36.82 37.43 2kpq h ILE 70 CO 0.02 0.05 0.27 0.00 0.00 0.00 0.00 178.15 178.49 2kpq h ALA 71 N 0.35 1.32 -0.12 1.87 0.00 -1.29 -2.68 119.26 118.71 2kpq h ALA 71 Ca -0.03 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.74 2kpq h ALA 71 Cb 0.31 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 2kpq h ALA 71 CO 0.05 0.52 0.08 -0.09 0.00 0.00 0.00 179.25 179.81 2kpq h ARG 72 N 0.88 0.16 -0.45 0.00 2.43 -0.50 0.22 114.38 117.11 2kpq h ARG 72 Ca 0.21 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.36 2kpq h ARG 72 Cb 0.13 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 29.62 2kpq h ARG 72 CO -0.02 0.11 0.23 1.15 -1.51 0.00 0.00 179.97 179.92 2kpq h THR 73 N 0.16 1.18 0.00 0.20 2.02 -0.84 -2.35 112.91 113.28 2kpq h THR 73 Ca 0.04 -0.48 -0.08 0.00 0.77 0.00 0.00 66.41 66.67 2kpq h THR 73 Cb -0.02 0.66 -0.01 0.00 -1.74 0.00 0.00 68.15 67.05 2kpq h THR 73 CO -0.01 0.19 -0.36 0.00 0.37 0.00 0.00 175.52 175.71 2kpq h ALA 74 N 1.07 1.15 -0.16 6.16 0.00 -1.30 -2.41 119.26 123.76 2kpq h ALA 74 Ca 0.16 -0.33 -0.12 0.00 0.00 0.00 0.00 54.91 54.61 2kpq h ALA 74 Cb 0.09 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 2kpq h ALA 74 CO -0.02 0.45 -0.44 0.35 0.00 0.00 0.00 179.25 179.59 2kpq h PHE 75 N 0.00 0.46 -0.29 0.00 3.57 -0.49 -1.21 116.94 118.99 2kpq h PHE 75 Ca -0.00 -0.14 -0.11 0.00 3.53 0.00 0.00 57.97 61.25 2kpq h PHE 75 Cb 0.77 -0.10 -0.01 0.00 2.79 0.00 0.00 35.95 39.39 2kpq h PHE 75 CO 0.00 0.76 -0.27 0.28 -2.23 0.00 0.00 178.31 176.85 2kpq h VAL 76 N 0.32 1.27 -0.59 1.41 2.07 -0.97 -1.27 116.25 118.50 2kpq h VAL 76 Ca 0.02 -1.35 -0.07 0.00 0.82 0.00 0.00 66.70 66.13 2kpq h VAL 76 Cb 0.90 1.35 -0.02 0.00 -1.52 0.00 0.00 31.29 31.99 2kpq h VAL 76 CO 0.07 0.43 0.08 0.00 0.02 0.00 0.00 177.57 178.18 2kpq h ALA 77 N 1.20 1.03 -0.41 1.67 0.00 -1.03 -2.04 119.26 119.68 2kpq h ALA 77 Ca 0.07 -0.26 -0.10 0.00 0.00 0.00 0.00 54.91 54.62 2kpq h ALA 77 Cb 0.73 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 2kpq h ALA 77 CO 0.06 0.62 -0.13 0.00 0.00 0.00 0.00 179.25 179.79 2kpq h ALA 78 N 1.18 0.57 0.00 0.00 0.00 -0.88 -2.81 119.26 117.31 2kpq h ALA 78 Ca 0.18 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.75 2kpq h ALA 78 Cb 0.42 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.07 2kpq h ALA 78 CO 0.01 0.47 0.00 0.66 0.00 0.00 0.00 179.25 180.39 2kpq h SER 79 N 0.63 0.00 0.11 0.00 4.64 -1.11 -2.16 113.55 115.66 2kpq h SER 79 Ca 0.10 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.33 2kpq h SER 79 Cb 0.67 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.75 2kpq h SER 79 CO 0.05 0.00 -0.32 -0.09 -0.87 0.00 0.00 176.83 175.60 2kpq h ARG 80 N 0.00 0.32 -0.50 4.77 2.43 -1.10 -1.35 114.38 118.95 2kpq h ARG 80 Ca 0.00 -0.13 -0.06 0.00 -0.81 0.00 0.00 59.98 58.98 2kpq h ARG 80 Cb 0.50 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 30.01 2kpq h ARG 80 CO 0.00 0.61 0.07 0.37 -1.51 0.00 0.00 179.97 179.51 2kpq h GLN 81 N 0.28 0.80 0.00 0.20 -0.00 -1.41 -0.06 115.11 114.91 2kpq h GLN 81 Ca 0.04 -0.18 0.00 0.00 -0.00 0.00 0.00 58.65 58.51 2kpq h GLN 81 Cb 0.70 -0.11 0.00 0.00 0.00 0.00 0.00 27.48 28.07 2kpq h GLN 81 CO 0.05 0.75 0.00 0.00 0.00 0.00 0.00 178.83 179.64 2kpq n ALA 82 N -2.47 2.26 -1.87 3.38 0.00 -0.98 -4.88 120.51 115.96 2kpq n ALA 82 Ca 0.03 -0.11 -0.20 0.00 0.00 0.00 0.00 53.44 53.17 2kpq n ALA 82 Cb 0.25 -1.43 -0.06 0.00 0.00 0.00 0.00 19.45 18.22 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 -0.35 -3.63 0.00 8.25 -0.04 -4.92 115.22 113.12 2kpq n HIS 83 Ca 0.09 0.00 -0.29 0.00 -0.26 0.00 0.00 57.72 57.26 2kpq n HIS 83 Cb 0.27 -3.48 -0.09 0.00 1.12 0.00 0.00 29.99 27.81 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 -1.95 4.28 0.00 0.00 1.43 -1.26 -4.29 118.68 116.88 2kpq s LEU 85 Ca 0.32 0.69 0.29 0.00 -1.03 0.00 0.00 54.13 54.40 2kpq s LEU 85 Cb 0.04 -3.25 1.28 0.00 0.03 0.00 0.00 46.19 44.28 2kpq s LEU 85 CO -0.09 0.07 1.89 0.80 0.23 0.00 0.00 176.35 179.26 2kpq n MET 86 N 0.31 0.75 -3.09 1.70 0.00 -1.26 -4.80 117.12 110.73 2kpq n MET 86 Ca -0.04 -0.24 -0.35 0.00 -0.00 0.00 0.00 57.70 57.07 2kpq n MET 86 Cb 0.52 -1.49 -0.06 0.00 0.00 0.00 0.00 33.22 32.18 2kpq n MET 86 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 175.97 174.76 2kpq s GLU 87 N -2.42 4.18 -0.21 2.12 0.41 -1.26 -5.06 118.70 116.46 2kpq s GLU 87 Ca 0.31 0.83 -0.10 0.00 -0.41 0.00 0.00 54.97 55.59 2kpq s GLU 87 Cb 0.20 -2.70 -0.05 0.00 -1.78 0.00 0.00 34.13 29.80 2kpq s GLU 87 CO 0.46 0.30 0.14 0.34 -0.49 0.00 0.00 175.26 176.00 2kpq s ASP 88 N -1.88 6.20 -0.32 -0.19 2.15 -1.26 -5.04 116.67 116.33 2kpq s ASP 88 Ca 0.48 0.21 0.01 0.00 0.43 0.00 0.00 52.55 53.68 2kpq s ASP 88 Cb -0.14 -2.09 0.14 0.00 -0.30 0.00 0.00 42.92 40.53 2kpq s ASP 88 CO 0.20 0.16 0.33 -0.75 -0.17 0.00 0.00 175.17 174.93 2kpq s LYS 89 N 0.50 0.43 0.00 4.34 2.20 -1.26 -5.03 119.74 120.92 2kpq s LYS 89 Ca 0.08 -0.34 -0.05 0.00 -0.36 0.00 0.00 55.97 55.30 2kpq s LYS 89 Cb -0.12 -0.64 -0.24 0.00 -1.51 0.00 0.00 37.83 35.33 2kpq s LYS 89 CO -0.01 -1.08 3.37 0.00 -0.36 0.00 0.00 175.35 177.27 2kpq n ALA 90 N 4.98 5.98 -1.86 3.13 0.00 -1.26 -3.90 120.51 127.58 2kpq n ALA 90 Ca 0.02 -1.60 0.05 0.00 0.00 0.00 0.00 53.44 51.92 2kpq n ALA 90 Cb 0.46 -2.19 0.10 0.00 0.00 0.00 0.00 19.45 17.82 2kpq n ALA 90 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 2kpq n GLU 91 N 2.42 0.74 -2.66 0.00 1.02 -1.26 -4.62 120.64 116.28 2kpq n GLU 91 Ca 0.38 -2.35 -0.37 0.00 -0.02 0.00 0.00 57.16 54.80 2kpq n GLU 91 Cb 0.85 -0.88 -0.05 0.00 -0.02 0.00 0.00 31.44 31.34 2kpq n GLU 91 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2kpq s ALA 92 N -1.56 3.18 -0.02 0.62 0.00 -1.25 -4.80 121.76 117.93 2kpq s ALA 92 Ca 0.29 0.62 0.00 0.00 0.00 0.00 0.00 51.96 52.87 2kpq s ALA 92 Cb 0.29 -3.23 0.00 0.00 0.00 0.00 0.00 23.12 20.18 2kpq s ALA 92 CO -0.07 -0.00 0.42 -2.30 0.00 0.00 0.00 175.76 173.81 2kpq n PRO 93 N 0.35 0.43 0.02 0.00 -0.02 -1.26 -3.15 135.00 131.38 2kpq n PRO 93 Ca 0.03 0.00 0.01 0.00 -2.02 0.00 0.00 63.50 61.52 2kpq n PRO 93 Cb 0.49 -1.29 -0.09 0.00 -0.02 0.00 0.00 33.50 32.60 2kpq n PRO 93 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 2kpq n ASN 94 N 0.78 0.75 -4.06 2.55 3.02 -1.26 -4.97 115.26 112.07 2kpq n ASN 94 Ca 0.00 0.33 -0.25 0.00 -0.03 0.00 0.00 54.58 54.62 2kpq n ASN 94 Cb 0.21 0.34 -0.08 0.00 -0.61 0.00 0.00 39.78 39.64 2kpq n ASN 94 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 2kpq s THR 95 N -2.96 0.55 -2.18 3.41 -4.23 -1.19 -5.03 115.64 104.01 2kpq s THR 95 Ca -0.04 -2.00 0.18 0.00 -1.18 0.00 0.00 61.69 58.65 2kpq s THR 95 Cb 0.09 -2.35 0.41 0.00 1.34 0.00 0.00 72.50 71.99 2kpq s THR 95 CO 0.82 0.00 1.44 2.30 -0.54 0.00 0.00 174.62 178.64 2kpq n ILE 96 N -0.90 0.34 -0.19 2.99 -5.35 -1.26 -4.25 119.36 110.74 2kpq n ILE 96 Ca -0.05 -0.43 -0.05 0.00 -0.27 0.00 0.00 62.75 61.95 2kpq n ILE 96 Cb 0.65 0.36 0.13 0.00 -1.74 0.00 0.00 39.64 39.03 2kpq n ILE 96 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 2kpq h ALA 97 N 3.94 1.09 -1.63 -1.28 0.00 -1.92 -3.40 119.26 116.07 2kpq h ALA 97 Ca 0.00 -0.23 -0.55 0.00 0.00 0.00 0.00 54.91 54.13 2kpq h ALA 97 Cb 0.52 -0.24 -0.06 0.00 0.00 0.00 0.00 17.79 18.01 2kpq h ALA 97 CO 0.00 0.60 1.07 -1.54 0.00 0.00 0.00 179.25 179.39 2kpq s SER 98 N -6.52 6.23 0.00 0.00 1.04 -1.26 -3.25 113.70 109.94 2kpq s SER 98 Ca -0.11 0.37 0.00 0.00 0.48 0.00 0.00 55.95 56.70 2kpq s SER 98 Cb 0.15 -2.55 0.00 0.00 0.10 0.00 0.00 66.02 63.73 2kpq s SER 98 CO 0.82 -1.61 0.00 0.61 0.98 0.00 0.00 173.24 174.05 2kpq n GLY 99 N 5.18 1.63 0.82 7.32 0.00 -1.26 -5.07 105.19 113.82 2kpq n GLY 99 Ca 0.13 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.25 2kpq n GLY 99 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76