#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 2.19 0.04 0.03 8.01 -1.26 -5.04 118.70 122.68 2kpq s GLU 2 Ca 0.00 -2.30 -0.21 0.00 0.01 0.00 0.00 54.97 52.47 2kpq s GLU 2 Cb 0.00 -1.66 -0.14 0.00 -4.31 0.00 0.00 34.13 28.03 2kpq s GLU 2 CO 0.00 -0.38 1.43 0.28 0.01 0.00 0.00 175.26 176.60 2kpq h VAL 3 N 1.27 1.29 -3.43 2.63 2.07 -2.11 -3.45 116.25 114.52 2kpq h VAL 3 Ca -0.43 -0.99 0.00 0.00 0.82 0.00 0.00 66.70 66.10 2kpq h VAL 3 Cb 1.31 1.68 0.00 0.00 -1.52 0.00 0.00 31.29 32.76 2kpq h VAL 3 CO 0.71 0.29 0.00 0.00 0.02 0.00 0.00 177.57 178.59 2kpq n GLN 4 N -4.72 1.34 -4.02 1.57 6.02 -1.26 -5.11 117.38 111.21 2kpq n GLN 4 Ca -0.06 0.00 -0.30 0.00 -0.01 0.00 0.00 57.00 56.63 2kpq n GLN 4 Cb 0.26 0.00 -0.16 0.00 1.02 0.00 0.00 30.24 31.35 2kpq n GLN 4 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.06 174.51 2kpq s SER 5 N -1.00 2.67 0.54 1.08 1.04 -1.26 -4.98 113.70 111.79 2kpq s SER 5 Ca 0.00 -0.48 -0.18 0.00 0.48 0.00 0.00 55.95 55.77 2kpq s SER 5 Cb 0.00 -1.17 -0.06 0.00 0.10 0.00 0.00 66.02 64.89 2kpq s SER 5 CO 0.00 -0.06 1.04 -0.04 0.98 0.00 0.00 173.24 175.16 2kpq s MET 6 N 1.49 3.62 0.18 4.02 1.00 -1.26 -4.97 119.30 123.38 2kpq s MET 6 Ca 0.05 1.22 0.22 0.00 0.00 0.00 0.00 55.69 57.18 2kpq s MET 6 Cb -0.13 -2.08 -0.03 0.00 0.00 0.00 0.00 34.83 32.60 2kpq s MET 6 CO -0.11 -0.56 1.00 1.28 0.00 0.00 0.00 175.02 176.63 2kpq n LEU 7 N -1.53 0.82 -4.58 -0.03 4.77 -1.26 -4.77 117.00 110.43 2kpq n LEU 7 Ca 0.09 0.32 -0.42 0.00 -0.03 0.00 0.00 56.01 55.97 2kpq n LEU 7 Cb 0.53 -0.04 -0.03 0.00 -2.33 0.00 0.00 43.42 41.55 2kpq n LEU 7 CO 0.44 -0.15 1.26 -0.76 -1.33 0.00 0.00 177.39 176.86 2kpq s LEU 8 N -5.38 3.41 -0.10 2.23 1.43 -1.26 -4.91 118.68 114.10 2kpq s LEU 8 Ca -0.01 0.31 -0.27 0.00 -1.03 0.00 0.00 54.13 53.13 2kpq s LEU 8 Cb 0.10 -3.06 -0.02 0.00 0.03 0.00 0.00 46.19 43.24 2kpq s LEU 8 CO 0.80 -1.72 0.87 0.21 0.23 0.00 0.00 176.35 176.74 2kpq s ASN 9 N 4.50 7.10 -0.86 2.29 2.47 -1.25 -4.97 114.94 124.23 2kpq s ASN 9 Ca 0.53 1.35 -0.25 0.00 0.42 0.00 0.00 52.86 54.91 2kpq s ASN 9 Cb -0.11 -2.49 -0.00 0.00 -1.45 0.00 0.00 41.25 37.20 2kpq s ASN 9 CO 0.25 -0.32 1.70 -0.62 -3.72 0.00 0.00 177.10 174.39 2kpq s ASP 10 N 1.04 5.69 -0.72 -4.21 2.15 -1.26 -4.83 116.67 114.52 2kpq s ASP 10 Ca 0.43 -0.68 -0.15 0.00 0.43 0.00 0.00 52.55 52.57 2kpq s ASP 10 Cb -0.18 -2.56 0.18 0.00 -0.30 0.00 0.00 42.92 40.06 2kpq s ASP 10 CO 0.18 -2.20 0.69 -0.69 -0.17 0.00 0.00 175.17 172.98 2kpq s VAL 11 N 7.85 5.40 0.54 1.11 1.01 -1.26 -5.05 120.40 130.00 2kpq s VAL 11 Ca 0.58 -2.04 -0.09 0.00 0.00 0.00 0.00 61.98 60.43 2kpq s VAL 11 Cb -0.06 -4.44 -0.04 0.00 0.00 0.00 0.00 36.38 31.84 2kpq s VAL 11 CO 0.03 -1.00 0.91 -0.54 0.00 0.00 0.00 175.10 174.49 2kpq s LYS 12 N 0.88 3.61 -0.23 2.72 1.02 -1.26 -0.73 119.74 125.74 2kpq s LYS 12 Ca 0.13 0.52 -0.10 0.00 0.02 0.00 0.00 55.97 56.54 2kpq s LYS 12 Cb -0.17 -2.23 -0.05 0.00 -0.52 0.00 0.00 37.83 34.86 2kpq s LYS 12 CO -0.04 -0.36 0.15 -1.58 -0.92 0.00 0.00 175.35 172.60 2kpq s TRP 13 N -2.91 3.33 -0.29 3.18 0.51 0.11 -4.71 118.94 118.16 2kpq s TRP 13 Ca 0.52 0.24 0.23 0.00 -2.12 0.00 0.00 56.10 54.97 2kpq s TRP 13 Cb -0.11 -2.25 0.05 0.00 -0.81 0.00 0.00 33.47 30.36 2kpq s TRP 13 CO 0.47 0.10 1.11 0.93 -0.51 0.00 0.00 176.95 179.05 2kpq h GLU 14 N 7.38 0.00 -3.01 4.98 5.08 -1.93 -3.40 114.58 123.68 2kpq h GLU 14 Ca -0.38 0.00 -0.61 0.00 -1.00 0.00 0.00 59.36 57.36 2kpq h GLU 14 Cb 1.17 0.00 -0.40 0.00 0.50 0.00 0.00 28.75 30.01 2kpq h GLU 14 CO 0.67 0.00 -0.72 0.15 -1.00 0.00 0.00 179.01 178.11 2kpq s LYS 15 N -3.33 1.45 1.09 2.33 -0.14 -1.26 -5.13 119.74 114.74 2kpq s LYS 15 Ca 0.01 -2.20 -0.14 0.00 -1.36 0.00 0.00 55.97 52.28 2kpq s LYS 15 Cb 0.10 -2.50 0.24 0.00 -1.68 0.00 0.00 37.83 33.99 2kpq s LYS 15 CO 0.78 -1.18 1.07 -2.14 -0.76 0.00 0.00 175.35 173.12 2kpq s PRO 16 N 0.11 -0.30 -0.04 -1.68 0.02 -1.26 -4.86 135.00 126.99 2kpq s PRO 16 Ca 0.19 0.48 0.06 0.00 0.02 0.00 0.00 61.00 61.75 2kpq s PRO 16 Cb -0.21 -1.66 -0.01 0.00 0.02 0.00 0.00 34.50 32.64 2kpq s PRO 16 CO -0.02 -3.21 -0.22 0.08 -0.33 0.00 0.00 177.00 173.29 2kpq s VAL 17 N -2.83 1.82 -0.50 3.83 1.01 -1.26 -4.77 120.40 117.70 2kpq s VAL 17 Ca 0.67 -0.95 -0.17 0.00 0.00 0.00 0.00 61.98 61.53 2kpq s VAL 17 Cb -0.19 -1.53 0.07 0.00 0.00 0.00 0.00 36.38 34.73 2kpq s VAL 17 CO 0.59 0.51 0.53 -0.89 0.00 0.00 0.00 175.10 175.85 2kpq s THR 18 N -0.21 5.03 -0.32 3.92 2.01 -1.26 -2.55 115.64 122.27 2kpq s THR 18 Ca -0.00 -0.83 -0.12 0.00 0.31 0.00 0.00 61.69 61.05 2kpq s THR 18 Cb -0.12 -4.25 -0.03 0.00 0.01 0.00 0.00 72.50 68.11 2kpq s THR 18 CO 0.02 -0.75 0.21 -0.63 -0.69 0.00 0.00 174.62 172.79 2kpq s ILE 19 N 2.18 5.23 -0.21 1.82 -1.09 -0.85 -3.90 121.20 124.38 2kpq s ILE 19 Ca 0.10 -0.10 -0.21 0.00 -2.23 0.00 0.00 60.65 58.21 2kpq s ILE 19 Cb -0.22 -3.61 -0.02 0.00 -1.58 0.00 0.00 42.46 37.02 2kpq s ILE 19 CO 0.09 0.09 0.64 -0.55 -1.23 0.00 0.00 174.94 173.98 2kpq s SER 20 N 1.73 6.67 0.66 3.58 0.15 -1.26 0.35 113.70 125.58 2kpq s SER 20 Ca 0.06 0.82 -0.05 0.00 0.70 0.00 0.00 55.95 57.48 2kpq s SER 20 Cb -0.17 -2.35 0.05 0.00 -1.71 0.00 0.00 66.02 61.84 2kpq s SER 20 CO 0.10 -0.31 0.96 -0.76 1.20 0.00 0.00 173.24 174.43 2kpq s LEU 21 N 2.09 2.94 0.30 3.45 1.43 -0.01 -4.89 118.68 123.99 2kpq s LEU 21 Ca 0.28 0.38 0.01 0.00 -1.03 0.00 0.00 54.13 53.77 2kpq s LEU 21 Cb -0.16 -3.09 0.53 0.00 0.03 0.00 0.00 46.19 43.51 2kpq s LEU 21 CO 0.10 -1.46 1.90 -0.61 0.23 0.00 0.00 176.35 176.50 2kpq h GLN 22 N -0.43 0.99 0.00 1.70 4.15 -1.97 0.10 115.11 119.66 2kpq h GLN 22 Ca -0.44 -0.06 0.00 0.00 0.77 0.00 0.00 58.65 58.92 2kpq h GLN 22 Cb 1.31 -0.22 0.00 0.00 0.21 0.00 0.00 27.48 28.77 2kpq h GLN 22 CO 0.59 0.66 0.00 -0.97 -1.93 0.00 0.00 178.83 177.17 2kpq h ASN 23 N 1.02 0.00 0.00 -0.69 -1.24 -2.04 -3.46 115.58 109.18 2kpq h ASN 23 Ca 0.41 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.42 2kpq h ASN 23 Cb 0.26 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.31 2kpq h ASN 23 CO -0.17 0.00 0.00 0.61 -1.29 0.00 0.00 177.43 176.58 2kpq n GLY 24 N 0.04 1.16 3.17 1.57 0.00 0.35 -5.10 105.19 106.38 2kpq n GLY 24 Ca 0.01 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.69 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 2.65 -0.55 4.61 0.00 -1.22 -4.89 121.76 120.36 2kpq s ALA 25 Ca 0.00 -1.51 -0.28 0.00 0.00 0.00 0.00 51.96 50.18 2kpq s ALA 25 Cb 0.00 -1.65 0.01 0.00 0.00 0.00 0.00 23.12 21.48 2kpq s ALA 25 CO 0.00 -0.86 1.47 -2.14 0.00 0.00 0.00 175.76 174.23 2kpq s PRO 26 N 1.28 3.26 -0.55 0.00 0.02 -1.26 -0.83 135.00 136.92 2kpq s PRO 26 Ca -0.01 0.53 -0.23 0.00 0.02 0.00 0.00 61.00 61.31 2kpq s PRO 26 Cb -0.17 -4.15 0.05 0.00 0.02 0.00 0.00 34.50 30.25 2kpq s PRO 26 CO -0.05 -1.99 0.86 0.50 -0.33 0.00 0.00 177.00 175.99 2kpq s ARG 27 N 5.62 3.25 -0.36 5.54 6.06 0.16 -4.89 118.95 134.33 2kpq s ARG 27 Ca 0.55 -0.50 -0.24 0.00 -2.50 0.00 0.00 55.73 53.04 2kpq s ARG 27 Cb -0.12 -4.09 0.01 0.00 0.06 0.00 0.00 34.95 30.82 2kpq s ARG 27 CO 0.25 -1.46 0.83 0.42 -2.50 0.00 0.00 175.30 172.84 2kpq s ILE 28 N 3.60 4.69 -0.29 4.11 1.01 -1.26 -2.01 121.20 131.06 2kpq s ILE 28 Ca 0.25 1.00 -0.26 0.00 0.00 0.00 0.00 60.65 61.64 2kpq s ILE 28 Cb -0.15 -4.24 0.01 0.00 0.01 0.00 0.00 42.46 38.08 2kpq s ILE 28 CO 0.16 -0.45 0.91 -0.36 0.00 0.00 0.00 174.94 175.20 2kpq s PHE 29 N 3.20 3.22 -1.64 3.97 0.08 -1.06 -4.73 117.98 121.03 2kpq s PHE 29 Ca 0.33 1.07 0.28 0.00 0.12 0.00 0.00 56.93 58.73 2kpq s PHE 29 Cb -0.13 -3.34 1.00 0.00 -0.57 0.00 0.00 43.02 39.98 2kpq s PHE 29 CO 0.17 -0.59 1.72 0.09 -0.10 0.00 0.00 175.22 176.51 2kpq n ASN 30 N 6.39 0.68 -3.47 1.36 3.02 -1.26 -4.01 115.26 117.97 2kpq n ASN 30 Ca 0.08 -0.65 -0.11 0.00 -0.03 0.00 0.00 54.58 53.86 2kpq n ASN 30 Cb 0.47 0.01 -0.02 0.00 -0.61 0.00 0.00 39.78 39.63 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 -2.53 -0.54 0.41 7.41 0.00 -1.26 0.09 107.32 110.89 2kpq s GLY 31 Ca 0.26 0.83 0.17 0.00 0.00 0.00 0.00 44.72 45.97 2kpq s GLY 31 CO 0.51 0.34 1.87 -2.08 0.00 0.00 0.00 173.10 173.73 2kpq h VAL 32 N 2.11 1.04 -0.99 1.40 2.07 -1.21 -2.49 116.25 118.18 2kpq h VAL 32 Ca -0.28 -1.12 0.01 0.00 0.82 0.00 0.00 66.70 66.12 2kpq h VAL 32 Cb 1.26 1.64 -0.05 0.00 -1.52 0.00 0.00 31.29 32.62 2kpq h VAL 32 CO 0.35 0.30 0.66 0.22 0.02 0.00 0.00 177.57 179.12 2kpq h TYR 33 N 0.00 1.24 -0.58 1.57 3.20 -1.92 -0.50 116.97 119.98 2kpq h TYR 33 Ca -0.00 0.03 -0.09 0.00 3.14 0.00 0.00 58.73 61.80 2kpq h TYR 33 Cb 0.61 -0.42 -0.02 0.00 1.54 0.00 0.00 36.73 38.44 2kpq h TYR 33 CO 0.00 0.78 0.00 0.93 -1.64 0.00 0.00 178.16 178.23 2kpq h GLU 34 N 1.34 1.01 -0.07 1.82 5.08 -1.81 -1.61 114.58 120.34 2kpq h GLU 34 Ca 0.36 -0.31 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 2kpq h GLU 34 Cb -0.15 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.00 2kpq h GLU 34 CO -0.08 0.99 0.01 0.00 -1.00 0.00 0.00 179.01 178.93 2kpq h ALA 35 N 1.06 0.10 -0.90 3.43 0.00 -1.31 0.15 119.26 121.79 2kpq h ALA 35 Ca 0.17 -0.15 0.03 0.00 0.00 0.00 0.00 54.91 54.96 2kpq h ALA 35 Cb 0.54 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.25 2kpq h ALA 35 CO 0.03 -0.25 0.58 0.35 0.00 0.00 0.00 179.25 179.96 2kpq h PHE 36 N -0.12 1.10 0.50 0.00 3.57 -1.04 -0.49 116.94 120.45 2kpq h PHE 36 Ca 0.02 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.53 2kpq h PHE 36 Cb 0.29 -0.37 0.00 0.00 2.79 0.00 0.00 35.95 38.67 2kpq h PHE 36 CO 0.02 0.64 -0.24 0.22 -2.23 0.00 0.00 178.31 176.72 2kpq h ASP 37 N 1.14 -0.56 -0.40 0.41 3.58 -1.15 -3.27 116.42 116.17 2kpq h ASP 37 Ca 0.35 -0.02 0.08 0.00 0.42 0.00 0.00 57.03 57.87 2kpq h ASP 37 Cb -0.02 0.15 -0.07 0.00 1.72 0.00 0.00 39.33 41.11 2kpq h ASP 37 CO -0.11 -0.35 -0.07 0.15 -2.88 0.00 0.00 179.24 175.98 2kpq h PHE 38 N -0.74 -0.15 -0.15 0.28 3.57 -0.14 -1.79 116.94 117.81 2kpq h PHE 38 Ca -0.07 0.03 0.04 0.00 3.53 0.00 0.00 57.97 61.51 2kpq h PHE 38 Cb 0.55 0.13 -0.01 0.00 2.79 0.00 0.00 35.95 39.41 2kpq h PHE 38 CO -0.02 -0.14 0.16 -0.07 -2.23 0.00 0.00 178.31 176.00 2kpq h LEU 39 N 0.03 0.00 0.00 0.59 3.38 -1.16 -1.40 115.31 116.75 2kpq h LEU 39 Ca 0.19 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.15 2kpq h LEU 39 Cb 0.29 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.04 2kpq h LEU 39 CO -0.38 0.00 -0.19 1.56 0.09 0.00 0.00 178.44 179.52 2kpq h GLN 40 N 0.00 0.00 0.02 1.13 4.20 -1.38 -3.32 115.11 115.76 2kpq h GLN 40 Ca 0.07 0.00 -0.24 0.00 0.06 0.00 0.00 58.65 58.54 2kpq h GLN 40 Cb 0.39 0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.17 2kpq h GLN 40 CO -0.00 0.22 -1.00 1.12 -0.67 0.00 0.00 178.83 178.50 2kpq h HIS 41 N -1.00 0.72 -1.64 2.96 2.07 -1.45 -3.40 115.15 113.40 2kpq h HIS 41 Ca -0.02 -0.40 -0.44 0.00 -2.85 0.00 0.00 60.37 56.66 2kpq h HIS 41 Cb 0.35 -0.08 -0.30 0.00 2.57 0.00 0.00 27.41 29.95 2kpq h HIS 41 CO 0.00 1.23 -0.84 -1.91 -3.07 0.00 0.00 177.93 173.34 2kpq n GLU 42 N -3.76 0.48 -3.24 5.12 2.13 -0.54 -5.03 120.64 115.80 2kpq n GLU 42 Ca -0.08 -2.74 -0.46 0.00 0.66 0.00 0.00 57.16 54.55 2kpq n GLU 42 Cb 0.87 -1.48 -0.04 0.00 0.27 0.00 0.00 31.44 31.05 2kpq n GLU 42 CO 0.00 0.00 0.00 -0.46 -0.41 0.00 0.00 177.13 176.26 2kpq s TRP 43 N 0.01 3.24 -0.10 4.31 -0.11 -1.24 -4.64 118.94 120.42 2kpq s TRP 43 Ca 0.33 -1.30 0.29 0.00 1.22 0.00 0.00 56.10 56.64 2kpq s TRP 43 Cb 0.09 -3.89 1.34 0.00 -1.50 0.00 0.00 33.47 29.51 2kpq s TRP 43 CO -0.15 -1.12 1.87 -1.35 -4.62 0.00 0.00 176.95 171.58 2kpq h PRO 44 N 8.82 0.00 -7.10 5.86 0.11 -1.94 -3.44 132.00 134.31 2kpq h PRO 44 Ca -0.22 0.00 -0.46 0.00 0.11 0.00 0.00 66.00 65.43 2kpq h PRO 44 Cb 1.08 0.00 0.08 0.00 0.11 0.00 0.00 31.00 32.27 2kpq h PRO 44 CO 1.02 0.00 0.10 0.00 -0.21 0.00 0.00 178.00 178.91 2kpq s ALA 45 N -3.58 3.60 0.17 -0.75 0.00 -1.26 -5.12 121.76 114.82 2kpq s ALA 45 Ca 0.01 -1.49 0.01 0.00 0.00 0.00 0.00 51.96 50.50 2kpq s ALA 45 Cb 0.09 -2.15 -0.01 0.00 0.00 0.00 0.00 23.12 21.06 2kpq s ALA 45 CO 0.40 -1.30 0.05 0.54 0.00 0.00 0.00 175.76 175.45 2kpq n ARG 46 N -2.76 0.85 0.00 0.00 1.74 -1.26 -4.96 116.66 110.27 2kpq n ARG 46 Ca 0.12 -1.41 0.00 0.00 -0.77 0.00 0.00 57.85 55.79 2kpq n ARG 46 Cb 0.60 0.73 0.00 0.00 -1.02 0.00 0.00 32.46 32.77 2kpq n ARG 46 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2kpq n GLY 47 N 1.19 1.28 5.30 -0.13 0.00 -1.26 -4.74 105.19 106.84 2kpq n GLY 47 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 0.00 0.00 0.23 1.61 9.92 -1.26 -3.47 116.55 123.57 2kpq n ASP 48 Ca 0.00 0.00 0.06 0.00 -0.53 0.00 0.00 54.79 54.32 2kpq n ASP 48 Cb 0.00 0.00 0.53 0.00 -0.64 0.00 0.00 41.12 41.01 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 0.00 -0.67 -1.24 3.08 -1.98 0.26 114.38 113.84 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 -0.03 0.00 0.08 0.00 0.00 29.97 30.02 2kpq h ARG 49 CO 0.00 0.19 0.10 0.00 -1.07 0.00 0.00 179.97 179.19 2kpq h ALA 50 N 1.81 0.90 -0.08 0.04 0.00 -1.87 0.16 119.26 120.23 2kpq h ALA 50 Ca -0.00 -0.28 -0.22 0.00 0.00 0.00 0.00 54.91 54.41 2kpq h ALA 50 Cb 0.36 -0.25 0.01 0.00 0.00 0.00 0.00 17.79 17.90 2kpq h ALA 50 CO 0.02 0.67 -0.85 1.25 0.00 0.00 0.00 179.25 180.35 2kpq h HIS 51 N 1.04 0.85 0.44 0.00 -0.00 -1.55 -2.10 115.15 113.82 2kpq h HIS 51 Ca 0.20 -0.41 -0.01 0.00 -0.00 0.00 0.00 60.37 60.16 2kpq h HIS 51 Cb 0.46 -0.12 -0.02 0.00 -0.00 0.00 0.00 27.41 27.73 2kpq h HIS 51 CO 0.03 1.22 -0.40 1.49 -0.00 0.00 0.00 177.93 180.27 2kpq h GLU 52 N 0.39 -0.82 -0.83 5.26 4.81 -0.28 -1.87 114.58 121.24 2kpq h GLU 52 Ca -0.07 0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.21 2kpq h GLU 52 Cb 1.47 0.19 -0.04 0.00 0.63 0.00 0.00 28.75 31.00 2kpq h GLU 52 CO 0.16 -0.55 0.49 0.37 -0.73 0.00 0.00 179.01 178.75 2kpq h GLN 53 N -0.85 1.13 -0.28 1.92 4.15 -0.74 -1.31 115.11 119.12 2kpq h GLN 53 Ca -0.04 -0.11 0.04 0.00 0.77 0.00 0.00 58.65 59.31 2kpq h GLN 53 Cb 0.75 -0.23 -0.04 0.00 0.21 0.00 0.00 27.48 28.16 2kpq h GLN 53 CO -0.04 0.80 0.03 0.00 -1.93 0.00 0.00 178.83 177.69 2kpq h ALA 54 N 1.26 0.28 -0.34 3.38 0.00 -1.25 -0.29 119.26 122.31 2kpq h ALA 54 Ca 0.30 0.07 -0.04 0.00 0.00 0.00 0.00 54.91 55.24 2kpq h ALA 54 Cb -0.03 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 2kpq h ALA 54 CO -0.05 -0.38 0.07 -0.07 0.00 0.00 0.00 179.25 178.81 2kpq h LEU 55 N 0.12 0.52 -0.42 0.00 3.38 -1.05 -2.54 115.31 115.32 2kpq h LEU 55 Ca 0.13 -0.24 0.05 0.00 0.09 0.00 0.00 57.88 57.92 2kpq h LEU 55 Cb 0.16 -0.14 -0.05 0.00 0.09 0.00 0.00 40.66 40.72 2kpq h LEU 55 CO -0.20 0.63 0.14 -0.09 0.09 0.00 0.00 178.44 179.01 2kpq h ARG 56 N 0.39 0.29 0.08 1.13 2.43 -0.79 0.14 114.38 118.05 2kpq h ARG 56 Ca 0.10 -0.02 -0.00 0.00 -0.81 0.00 0.00 59.98 59.25 2kpq h ARG 56 Cb 0.32 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.80 2kpq h ARG 56 CO 0.00 0.19 -0.04 -0.07 -1.51 0.00 0.00 179.97 178.54 2kpq h LEU 57 N 0.30 -0.09 -1.11 3.80 3.38 -1.01 -1.69 115.31 118.88 2kpq h LEU 57 Ca 0.20 -0.12 -0.05 0.00 0.09 0.00 0.00 57.88 58.00 2kpq h LEU 57 Cb 0.20 0.02 -0.02 0.00 0.09 0.00 0.00 40.66 40.95 2kpq h LEU 57 CO -0.21 0.06 0.06 0.00 0.09 0.00 0.00 178.44 178.43 2kpq h ARG 59 N 0.66 -0.19 -0.35 0.00 2.43 -0.56 -2.88 114.38 113.48 2kpq h ARG 59 Ca 0.14 0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.30 2kpq h ARG 59 Cb 0.33 0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 29.90 2kpq h ARG 59 CO 0.01 0.00 0.10 0.00 -1.51 0.00 0.00 179.97 178.56 2kpq h ALA 60 N 0.49 1.51 -0.30 2.80 0.00 -1.09 -2.11 119.26 120.56 2kpq h ALA 60 Ca -0.02 -0.13 -0.04 0.00 0.00 0.00 0.00 54.91 54.72 2kpq h ALA 60 Cb 0.27 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 2kpq h ALA 60 CO 0.03 0.37 0.01 1.03 0.00 0.00 0.00 179.25 180.69 2kpq h SER 61 N 0.51 0.41 -0.18 0.00 0.87 -1.18 0.44 113.55 114.42 2kpq h SER 61 Ca 0.12 -0.06 0.00 0.00 -1.23 0.00 0.00 61.79 60.62 2kpq h SER 61 Cb 0.18 -0.11 0.00 0.00 -0.44 0.00 0.00 62.40 62.03 2kpq h SER 61 CO -0.01 0.47 0.00 0.18 -0.53 0.00 0.00 176.83 176.94 2kpq n LEU 62 N -4.32 2.66 0.00 2.23 4.77 -0.84 -4.46 117.00 117.04 2kpq n LEU 62 Ca 0.01 -1.03 0.00 0.00 -0.03 0.00 0.00 56.01 54.97 2kpq n LEU 62 Cb 0.21 -0.10 0.00 0.00 -2.33 0.00 0.00 43.42 41.20 2kpq n LEU 62 CO 0.38 0.51 -0.24 0.23 -1.33 0.00 0.00 177.39 176.94 2kpq n MET 63 N 1.01 0.00 -2.97 3.23 2.81 -0.88 -3.74 117.12 116.59 2kpq n MET 63 Ca 0.17 0.00 -0.16 0.00 -1.81 0.00 0.00 57.70 55.90 2kpq n MET 63 Cb 0.51 -0.25 -0.01 0.00 -0.71 0.00 0.00 33.22 32.76 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 2.24 1.40 1.92 3.03 0.00 0.15 -5.05 105.19 108.87 2kpq n GLY 64 Ca 0.00 -0.69 -0.01 0.00 0.00 0.00 0.00 46.02 45.32 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 1.54 -3.99 -3.76 1.61 2.03 -1.20 -4.81 116.55 107.98 2kpq n ASP 65 Ca 0.15 0.36 -0.18 0.00 0.52 0.00 0.00 54.79 55.64 2kpq n ASP 65 Cb 0.58 -2.44 -0.17 0.00 -0.72 0.00 0.00 41.12 38.37 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 -0.94 0.05 0.26 5.18 1.01 -1.26 -4.81 120.40 119.90 2kpq s VAL 66 Ca 0.03 0.22 -0.30 0.00 0.00 0.00 0.00 61.98 61.94 2kpq s VAL 66 Cb -0.01 -0.21 -0.09 0.00 0.00 0.00 0.00 36.38 36.06 2kpq s VAL 66 CO 0.26 0.15 1.27 0.00 0.00 0.00 0.00 175.10 176.78 2kpq s ALA 67 N 1.43 3.50 0.20 5.51 0.00 -1.26 -4.86 121.76 126.28 2kpq s ALA 67 Ca -0.04 1.13 -0.10 0.00 0.00 0.00 0.00 51.96 52.94 2kpq s ALA 67 Cb -0.13 -3.45 0.23 0.00 0.00 0.00 0.00 23.12 19.77 2kpq s ALA 67 CO -0.03 -0.51 1.76 0.78 0.00 0.00 0.00 175.76 177.76 2kpq h GLY 68 N 4.41 0.82 1.66 0.00 0.00 -1.98 0.86 103.07 108.84 2kpq h GLY 68 Ca -0.47 -0.14 -0.14 0.00 0.00 0.00 0.00 47.33 46.58 2kpq h GLY 68 CO 0.71 0.03 -0.55 -2.09 0.00 0.00 0.00 176.54 174.64 2kpq h GLU 69 N 0.45 0.35 -0.28 4.80 4.81 -1.93 -2.49 114.58 120.28 2kpq h GLU 69 Ca 0.28 -0.22 -0.06 0.00 -0.13 0.00 0.00 59.36 59.23 2kpq h GLU 69 Cb 0.30 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.69 2kpq h GLU 69 CO -0.26 0.81 -0.04 0.82 -0.73 0.00 0.00 179.01 179.61 2kpq h ILE 70 N 0.27 1.27 -1.00 2.32 2.04 -1.72 -2.50 117.51 118.20 2kpq h ILE 70 Ca 0.00 -1.04 0.15 0.00 1.00 0.00 0.00 64.86 64.98 2kpq h ILE 70 Cb 1.05 1.38 -0.09 0.00 -0.74 0.00 0.00 36.82 38.42 2kpq h ILE 70 CO 0.09 0.33 0.62 0.00 0.00 0.00 0.00 178.15 179.19 2kpq h ALA 71 N 0.80 1.61 0.35 1.87 0.00 -0.76 0.74 119.26 123.86 2kpq h ALA 71 Ca 0.07 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 2kpq h ALA 71 Cb 0.50 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 2kpq h ALA 71 CO 0.02 0.09 -0.27 -0.09 0.00 0.00 0.00 179.25 179.00 2kpq h ARG 72 N 0.88 -0.60 -0.76 0.00 2.43 -1.07 0.26 114.38 115.51 2kpq h ARG 72 Ca 0.53 0.04 -0.01 0.00 -0.81 0.00 0.00 59.98 59.73 2kpq h ARG 72 Cb 0.68 0.14 -0.04 0.00 -0.42 0.00 0.00 29.97 30.33 2kpq h ARG 72 CO -0.31 -0.40 0.44 1.15 -1.51 0.00 0.00 179.97 179.34 2kpq h THR 73 N -0.62 1.22 -0.49 0.20 2.02 -0.98 -1.94 112.91 112.32 2kpq h THR 73 Ca -0.03 -0.52 -0.09 0.00 0.77 0.00 0.00 66.41 66.54 2kpq h THR 73 Cb 0.54 0.18 -0.02 0.00 -1.74 0.00 0.00 68.15 67.12 2kpq h THR 73 CO -0.01 0.24 -0.05 0.00 0.37 0.00 0.00 175.52 176.07 2kpq h ALA 74 N 1.23 0.99 -0.51 6.16 0.00 -0.68 -1.95 119.26 124.49 2kpq h ALA 74 Ca 0.27 -0.30 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 2kpq h ALA 74 Cb -0.00 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 2kpq h ALA 74 CO -0.05 0.61 0.01 0.35 0.00 0.00 0.00 179.25 180.17 2kpq h PHE 75 N 0.79 0.92 -0.19 0.00 3.57 -0.06 -1.40 116.94 120.56 2kpq h PHE 75 Ca 0.14 -0.13 -0.08 0.00 3.53 0.00 0.00 57.97 61.43 2kpq h PHE 75 Cb 0.54 -0.25 -0.01 0.00 2.79 0.00 0.00 35.95 39.02 2kpq h PHE 75 CO 0.03 0.83 -0.22 0.28 -2.23 0.00 0.00 178.31 177.00 2kpq h VAL 76 N 0.80 1.24 0.00 1.41 2.07 -1.04 0.14 116.25 120.87 2kpq h VAL 76 Ca 0.15 -1.12 -0.07 0.00 0.82 0.00 0.00 66.70 66.49 2kpq h VAL 76 Cb 0.46 1.34 -0.01 0.00 -1.52 0.00 0.00 31.29 31.56 2kpq h VAL 76 CO 0.02 0.35 -0.31 0.00 0.02 0.00 0.00 177.57 177.64 2kpq h ALA 77 N 1.46 1.08 0.13 1.67 0.00 -0.64 0.32 119.26 123.27 2kpq h ALA 77 Ca 0.05 -0.29 -0.23 0.00 0.00 0.00 0.00 54.91 54.45 2kpq h ALA 77 Cb 0.57 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 18.32 2kpq h ALA 77 CO 0.04 0.39 -1.10 0.00 0.00 0.00 0.00 179.25 178.58 2kpq h ALA 78 N 1.69 0.04 0.00 0.00 0.00 -0.51 -3.28 119.26 117.19 2kpq h ALA 78 Ca -0.00 -0.89 0.00 0.00 0.00 0.00 0.00 54.91 54.02 2kpq h ALA 78 Cb 0.77 0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.85 2kpq h ALA 78 CO 0.04 0.59 0.00 -1.13 0.00 0.00 0.00 179.25 178.75 2kpq n SER 79 N -4.04 0.00 0.13 0.00 3.41 0.43 -3.37 113.62 110.18 2kpq n SER 79 Ca -0.19 -0.47 0.16 0.00 -0.26 0.00 0.00 58.87 58.10 2kpq n SER 79 Cb 0.86 -0.14 0.72 0.00 -0.26 0.00 0.00 64.21 65.38 2kpq n SER 79 CO 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 175.04 174.79 2kpq h ARG 80 N 0.00 0.00 -0.04 4.33 2.43 -0.99 0.11 114.38 120.22 2kpq h ARG 80 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 2kpq h ARG 80 Cb 0.13 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.68 2kpq h ARG 80 CO 0.00 0.00 0.00 1.04 -1.51 0.00 0.00 179.97 179.50 2kpq n GLN 81 N -4.25 1.70 0.12 0.20 1.13 -1.22 -3.71 117.38 111.37 2kpq n GLN 81 Ca 0.04 -1.02 0.12 0.00 -1.94 0.00 0.00 57.00 54.20 2kpq n GLN 81 Cb 0.39 -1.47 0.14 0.00 0.11 0.00 0.00 30.24 29.41 2kpq n GLN 81 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 2kpq h ALA 82 N 4.32 0.72 0.00 -1.58 0.00 -1.00 -3.44 119.26 118.27 2kpq h ALA 82 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2kpq h ALA 82 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.31 2kpq h ALA 82 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 179.25 179.97 2kpq n HIS 83 N -2.59 0.00 -3.68 0.00 8.25 -1.24 -4.92 115.22 111.03 2kpq n HIS 83 Ca 0.03 0.00 -0.27 0.00 -0.26 0.00 0.00 57.72 57.21 2kpq n HIS 83 Cb 0.50 -0.71 -0.10 0.00 1.12 0.00 0.00 29.99 30.80 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 -1.55 3.49 0.12 0.00 1.43 -1.26 -4.48 118.68 116.43 2kpq s LEU 85 Ca 0.30 -0.07 0.06 0.00 -1.03 0.00 0.00 54.13 53.39 2kpq s LEU 85 Cb 0.03 -1.88 -0.04 0.00 0.03 0.00 0.00 46.19 44.33 2kpq s LEU 85 CO -0.13 0.13 -0.15 -0.04 0.23 0.00 0.00 176.35 176.39 2kpq s MET 86 N 0.63 1.06 0.50 1.70 -1.94 -1.25 -5.09 119.30 114.92 2kpq s MET 86 Ca 0.01 -1.24 -0.21 0.00 -1.71 0.00 0.00 55.69 52.53 2kpq s MET 86 Cb -0.14 -1.00 -0.07 0.00 2.01 0.00 0.00 34.83 35.63 2kpq s MET 86 CO 0.02 0.20 1.14 -2.00 -0.01 0.00 0.00 175.02 174.37 2kpq s GLU 87 N -2.58 3.55 0.21 2.03 -6.30 -1.26 -4.48 118.70 109.86 2kpq s GLU 87 Ca 0.09 1.68 0.20 0.00 -2.50 0.00 0.00 54.97 54.44 2kpq s GLU 87 Cb -0.06 -2.19 0.02 0.00 0.00 0.00 0.00 34.13 31.91 2kpq s GLU 87 CO 0.04 -0.71 1.14 0.38 0.02 0.00 0.00 175.26 176.13 2kpq h ASP 88 N 1.60 0.00 -0.22 -1.70 2.03 -1.94 -3.17 116.42 113.02 2kpq h ASP 88 Ca -0.50 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.80 2kpq h ASP 88 Cb 1.25 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.75 2kpq h ASP 88 CO 0.58 0.26 0.00 0.29 -1.03 0.00 0.00 179.24 179.34 2kpq n LYS 89 N -2.90 1.71 0.09 4.15 5.02 -1.26 -3.87 118.16 121.10 2kpq n LYS 89 Ca -0.02 -1.09 -0.07 0.00 -2.02 0.00 0.00 58.31 55.12 2kpq n LYS 89 Cb 0.66 -1.34 0.05 0.00 -0.02 0.00 0.00 35.03 34.39 2kpq n LYS 89 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2kpq h ALA 90 N 3.87 0.68 -2.88 7.82 0.00 -1.95 -3.42 119.26 123.39 2kpq h ALA 90 Ca 0.00 -0.65 -0.65 0.00 0.00 0.00 0.00 54.91 53.61 2kpq h ALA 90 Cb 0.45 -0.08 -0.19 0.00 0.00 0.00 0.00 17.79 17.97 2kpq h ALA 90 CO 0.00 0.85 -0.54 -1.21 0.00 0.00 0.00 179.25 178.35 2kpq s GLU 91 N -3.43 3.76 -0.38 0.00 0.41 -1.25 -5.05 118.70 112.76 2kpq s GLU 91 Ca -0.03 -0.44 0.02 0.00 -0.41 0.00 0.00 54.97 54.10 2kpq s GLU 91 Cb 0.11 -3.61 0.11 0.00 -1.78 0.00 0.00 34.13 28.95 2kpq s GLU 91 CO 0.81 -0.25 0.12 0.00 -0.49 0.00 0.00 175.26 175.45 2kpq s ALA 92 N 1.71 3.02 0.92 5.21 0.00 -1.26 -5.06 121.76 126.30 2kpq s ALA 92 Ca 0.06 -2.59 -0.11 0.00 0.00 0.00 0.00 51.96 49.32 2kpq s ALA 92 Cb -0.16 -2.14 0.19 0.00 0.00 0.00 0.00 23.12 21.02 2kpq s ALA 92 CO 0.09 -1.75 1.19 -0.35 0.00 0.00 0.00 175.76 174.94 2kpq n PRO 93 N 4.29 -0.91 0.04 0.00 -0.04 -1.26 -5.03 135.00 132.09 2kpq n PRO 93 Ca 0.02 -2.18 -0.12 0.00 -0.04 0.00 0.00 63.50 61.18 2kpq n PRO 93 Cb 0.41 -1.12 -0.09 0.00 -0.04 0.00 0.00 33.50 32.66 2kpq n PRO 93 CO 0.00 0.00 0.00 -0.91 -0.04 0.00 0.00 175.50 174.55 2kpq h ASN 94 N -1.36 -0.14 -3.09 3.54 4.21 -2.00 -3.47 115.58 113.27 2kpq h ASN 94 Ca -0.39 -0.40 -0.50 0.00 1.21 0.00 0.00 56.30 56.22 2kpq h ASN 94 Cb 1.16 0.04 -0.14 0.00 -1.12 0.00 0.00 38.32 38.26 2kpq h ASN 94 CO 0.31 0.39 -0.58 0.42 -1.29 0.00 0.00 177.43 176.68 2kpq s THR 95 N -3.79 1.04 0.20 2.81 -4.23 -1.26 -5.05 115.64 105.36 2kpq s THR 95 Ca -0.14 -2.00 -0.03 0.00 -1.18 0.00 0.00 61.69 58.34 2kpq s THR 95 Cb 0.01 -2.66 -0.05 0.00 1.34 0.00 0.00 72.50 71.15 2kpq s THR 95 CO 0.56 0.00 1.52 0.40 -0.54 0.00 0.00 174.62 176.56 2kpq h ILE 96 N 2.00 1.32 -0.03 2.99 2.04 -2.04 -2.91 117.51 120.88 2kpq h ILE 96 Ca -0.40 -1.77 0.00 0.00 1.00 0.00 0.00 64.86 63.69 2kpq h ILE 96 Cb 1.25 1.75 0.00 0.00 -0.74 0.00 0.00 36.82 39.08 2kpq h ILE 96 CO 0.67 0.55 0.00 0.00 0.00 0.00 0.00 178.15 179.37 2kpq n ALA 97 N -2.52 2.50 -2.42 1.87 0.00 -1.26 -4.76 120.51 113.93 2kpq n ALA 97 Ca -0.03 -0.05 -0.27 0.00 0.00 0.00 0.00 53.44 53.09 2kpq n ALA 97 Cb 0.59 -1.00 -0.16 0.00 0.00 0.00 0.00 19.45 18.89 2kpq n ALA 97 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2kpq s SER 98 N -0.96 2.51 0.00 0.00 1.04 -1.10 -4.89 113.70 110.30 2kpq s SER 98 Ca 0.02 -0.40 0.00 0.00 0.48 0.00 0.00 55.95 56.05 2kpq s SER 98 Cb 0.01 -0.27 0.00 0.00 0.10 0.00 0.00 66.02 65.86 2kpq s SER 98 CO 0.01 0.25 0.00 0.61 0.98 0.00 0.00 173.24 175.10 2kpq n GLY 99 N 2.49 1.71 0.00 7.32 0.00 -1.26 -4.68 105.19 110.77 2kpq n GLY 99 Ca -0.15 -0.19 0.00 0.00 0.00 0.00 0.00 46.02 45.67 2kpq n GLY 99 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76