#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 3.58 0.02 0.03 0.41 -1.26 -4.98 118.70 116.50 2kpq s GLU 2 Ca 0.00 2.25 -0.01 0.00 -0.41 0.00 0.00 54.97 56.80 2kpq s GLU 2 Cb 0.00 -4.27 -0.04 0.00 -1.78 0.00 0.00 34.13 28.04 2kpq s GLU 2 CO 0.00 -1.59 0.16 0.14 -0.49 0.00 0.00 175.26 173.48 2kpq s VAL 3 N 6.56 5.19 -1.40 2.63 -7.23 -1.26 -5.02 120.40 119.87 2kpq s VAL 3 Ca 0.94 -0.33 -0.14 0.00 -1.81 0.00 0.00 61.98 60.64 2kpq s VAL 3 Cb -0.37 -3.45 0.07 0.00 0.56 0.00 0.00 36.38 33.19 2kpq s VAL 3 CO 0.38 0.26 2.09 0.00 -0.31 0.00 0.00 175.10 177.52 2kpq n GLN 4 N 0.77 3.03 -3.30 4.82 6.02 -1.26 -4.72 117.38 122.74 2kpq n GLN 4 Ca -0.10 -2.86 -0.08 0.00 -0.01 0.00 0.00 57.00 53.96 2kpq n GLN 4 Cb 0.52 -3.26 -0.06 0.00 1.02 0.00 0.00 30.24 28.46 2kpq n GLN 4 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 2kpq s SER 5 N 3.00 0.14 0.43 1.08 0.01 -1.26 -5.16 113.70 111.94 2kpq s SER 5 Ca 0.47 -0.11 -0.18 0.00 1.31 0.00 0.00 55.95 57.44 2kpq s SER 5 Cb 0.11 1.22 -0.09 0.00 0.21 0.00 0.00 66.02 67.47 2kpq s SER 5 CO -0.05 -0.33 0.91 -0.04 0.41 0.00 0.00 173.24 174.14 2kpq s MET 6 N 2.58 4.07 0.04 12.44 -1.94 -1.26 -4.98 119.30 130.25 2kpq s MET 6 Ca 0.11 0.94 -0.08 0.00 -1.71 0.00 0.00 55.69 54.95 2kpq s MET 6 Cb -0.13 -2.23 -0.31 0.00 2.01 0.00 0.00 34.83 34.17 2kpq s MET 6 CO -0.25 -0.06 1.01 1.25 -0.01 0.00 0.00 175.02 176.95 2kpq h LEU 7 N 1.64 0.56 -8.75 -0.03 5.85 -2.01 -3.43 115.31 109.15 2kpq h LEU 7 Ca -0.48 -0.65 -0.67 0.00 0.84 0.00 0.00 57.88 56.93 2kpq h LEU 7 Cb 1.18 -0.18 -0.18 0.00 0.37 0.00 0.00 40.66 41.85 2kpq h LEU 7 CO 0.62 1.52 -0.42 -0.22 -0.34 0.00 0.00 178.44 179.59 2kpq s LEU 8 N -7.26 4.42 -0.10 2.25 2.96 -1.26 -5.02 118.68 114.66 2kpq s LEU 8 Ca -0.07 -0.30 0.00 0.00 -0.22 0.00 0.00 54.13 53.54 2kpq s LEU 8 Cb 0.06 -2.20 0.02 0.00 0.50 0.00 0.00 46.19 44.57 2kpq s LEU 8 CO 0.90 -0.24 -0.08 0.20 -1.32 0.00 0.00 176.35 175.81 2kpq s ASN 9 N 1.73 2.04 -0.57 3.68 0.01 -1.26 -5.09 114.94 115.47 2kpq s ASN 9 Ca 0.08 -0.28 -0.20 0.00 -0.71 0.00 0.00 52.86 51.75 2kpq s ASN 9 Cb -0.17 -0.80 0.08 0.00 0.41 0.00 0.00 41.25 40.77 2kpq s ASN 9 CO 0.11 -0.10 0.74 -0.62 -1.51 0.00 0.00 177.10 175.72 2kpq s ASP 10 N 1.53 6.21 -0.02 -1.22 2.15 -1.26 -4.75 116.67 119.30 2kpq s ASP 10 Ca 0.01 -1.11 -0.19 0.00 0.43 0.00 0.00 52.55 51.69 2kpq s ASP 10 Cb -0.13 -2.33 -0.05 0.00 -0.30 0.00 0.00 42.92 40.11 2kpq s ASP 10 CO -0.06 -1.10 0.55 -0.69 -0.17 0.00 0.00 175.17 173.70 2kpq s VAL 11 N 2.98 4.97 0.31 1.11 1.01 -1.26 -4.86 120.40 124.66 2kpq s VAL 11 Ca 0.16 1.14 -0.13 0.00 0.00 0.00 0.00 61.98 63.14 2kpq s VAL 11 Cb -0.20 -3.88 -0.08 0.00 0.00 0.00 0.00 36.38 32.21 2kpq s VAL 11 CO 0.10 0.42 0.70 -0.54 0.00 0.00 0.00 175.10 175.78 2kpq s LYS 12 N -0.17 3.94 0.51 2.72 3.01 -1.26 0.32 119.74 128.82 2kpq s LYS 12 Ca 0.29 0.57 -0.09 0.00 -1.01 0.00 0.00 55.97 55.73 2kpq s LYS 12 Cb -0.17 -2.47 -0.05 0.00 -1.01 0.00 0.00 37.83 34.13 2kpq s LYS 12 CO 0.15 0.17 0.88 -1.58 0.51 0.00 0.00 175.35 175.49 2kpq s TRP 13 N -1.98 3.56 -0.11 3.18 0.51 0.15 -4.86 118.94 119.39 2kpq s TRP 13 Ca 0.53 1.07 -0.02 0.00 -2.12 0.00 0.00 56.10 55.56 2kpq s TRP 13 Cb -0.10 -2.51 -0.01 0.00 -0.81 0.00 0.00 33.47 30.04 2kpq s TRP 13 CO 0.19 -0.39 0.01 0.93 -0.51 0.00 0.00 176.95 177.18 2kpq h GLU 14 N 0.31 0.00 -5.60 4.98 4.39 -1.93 -3.45 114.58 113.28 2kpq h GLU 14 Ca -0.46 0.00 -0.58 0.00 0.34 0.00 0.00 59.36 58.66 2kpq h GLU 14 Cb 1.19 0.00 -0.09 0.00 -0.10 0.00 0.00 28.75 29.75 2kpq h GLU 14 CO 0.62 0.03 -0.21 0.15 -1.16 0.00 0.00 179.01 178.44 2kpq s LYS 15 N -1.63 4.29 0.47 2.33 -0.14 -1.26 -5.06 119.74 118.74 2kpq s LYS 15 Ca -0.02 0.29 -0.25 0.00 -1.36 0.00 0.00 55.97 54.63 2kpq s LYS 15 Cb 0.00 -3.45 -0.08 0.00 -1.68 0.00 0.00 37.83 32.62 2kpq s LYS 15 CO 0.04 0.15 1.43 -1.25 -0.76 0.00 0.00 175.35 174.96 2kpq s PRO 16 N 0.70 3.58 -0.34 -1.68 0.04 -1.26 -5.00 135.00 131.04 2kpq s PRO 16 Ca 0.22 2.42 -0.07 0.00 0.04 0.00 0.00 61.00 63.61 2kpq s PRO 16 Cb -0.14 -2.59 0.04 0.00 0.04 0.00 0.00 34.50 31.85 2kpq s PRO 16 CO 0.08 -0.90 0.12 0.08 0.04 0.00 0.00 177.00 176.41 2kpq s VAL 17 N -1.21 3.82 -0.38 -0.36 1.01 -1.18 -4.94 120.40 117.16 2kpq s VAL 17 Ca 0.63 -1.15 -0.15 0.00 0.00 0.00 0.00 61.98 61.31 2kpq s VAL 17 Cb -0.44 -3.18 0.00 0.00 0.00 0.00 0.00 36.38 32.77 2kpq s VAL 17 CO 0.56 -0.20 0.32 -0.89 0.00 0.00 0.00 175.10 174.89 2kpq s THR 18 N 1.40 5.22 -0.34 3.92 2.01 -1.26 -0.27 115.64 126.32 2kpq s THR 18 Ca -0.01 -0.35 -0.13 0.00 0.31 0.00 0.00 61.69 61.50 2kpq s THR 18 Cb -0.20 -3.87 -0.02 0.00 0.01 0.00 0.00 72.50 68.42 2kpq s THR 18 CO 0.03 -0.21 0.25 -0.63 -0.69 0.00 0.00 174.62 173.37 2kpq s ILE 19 N 1.84 5.28 -0.80 1.82 -1.09 0.54 -3.69 121.20 125.10 2kpq s ILE 19 Ca 0.08 -0.19 -0.20 0.00 -2.23 0.00 0.00 60.65 58.10 2kpq s ILE 19 Cb -0.18 -3.73 0.10 0.00 -1.58 0.00 0.00 42.46 37.08 2kpq s ILE 19 CO 0.11 -0.02 1.03 -0.94 -1.23 0.00 0.00 174.94 173.89 2kpq s SER 20 N 1.72 6.41 0.74 3.58 1.04 -1.25 -0.27 113.70 125.67 2kpq s SER 20 Ca 0.07 -1.58 -0.11 0.00 0.48 0.00 0.00 55.95 54.80 2kpq s SER 20 Cb -0.17 -2.40 0.03 0.00 0.10 0.00 0.00 66.02 63.58 2kpq s SER 20 CO 0.11 -1.22 1.08 -0.76 0.98 0.00 0.00 173.24 173.43 2kpq s LEU 21 N 3.23 2.87 0.00 2.42 1.43 -0.55 -4.51 118.68 123.58 2kpq s LEU 21 Ca 0.27 1.41 0.04 0.00 -1.03 0.00 0.00 54.13 54.82 2kpq s LEU 21 Cb -0.11 -4.17 0.23 0.00 0.03 0.00 0.00 46.19 42.17 2kpq s LEU 21 CO -0.01 -1.63 0.95 0.00 0.23 0.00 0.00 176.35 175.89 2kpq n GLN 22 N -3.23 0.78 0.00 1.70 6.02 -1.26 -1.13 117.38 120.26 2kpq n GLN 22 Ca 0.07 0.00 0.12 0.00 -0.01 0.00 0.00 57.00 57.19 2kpq n GLN 22 Cb 0.55 -1.08 0.29 0.00 1.02 0.00 0.00 30.24 31.02 2kpq n GLN 22 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 177.06 176.14 2kpq n ASN 23 N -0.58 1.18 -0.80 1.08 4.13 -1.26 -4.94 115.26 114.07 2kpq n ASN 23 Ca 0.03 -0.97 0.00 0.00 1.68 0.00 0.00 54.58 55.31 2kpq n ASN 23 Cb 0.01 0.22 0.00 0.00 -1.54 0.00 0.00 39.78 38.48 2kpq n ASN 23 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2kpq n GLY 24 N 1.37 0.62 2.72 7.41 0.00 -0.28 -5.07 105.19 111.95 2kpq n GLY 24 Ca 0.11 -0.53 -0.26 0.00 0.00 0.00 0.00 46.02 45.34 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 -2.95 0.81 -0.89 4.61 0.00 -1.20 -4.99 121.76 117.16 2kpq s ALA 25 Ca 0.00 -0.48 -0.24 0.00 0.00 0.00 0.00 51.96 51.24 2kpq s ALA 25 Cb 0.00 -1.05 0.06 0.00 0.00 0.00 0.00 23.12 22.13 2kpq s ALA 25 CO 0.00 -1.01 1.30 -1.25 0.00 0.00 0.00 175.76 174.80 2kpq s PRO 26 N 1.94 3.42 -0.35 0.00 0.04 -1.26 -1.48 135.00 137.32 2kpq s PRO 26 Ca 0.01 -0.91 -0.22 0.00 0.04 0.00 0.00 61.00 59.92 2kpq s PRO 26 Cb -0.16 -4.83 0.00 0.00 0.04 0.00 0.00 34.50 29.56 2kpq s PRO 26 CO -0.07 -2.09 0.71 1.03 0.04 0.00 0.00 177.00 176.61 2kpq s ARG 27 N 4.81 3.74 -0.32 4.56 0.52 0.63 -4.81 118.95 128.09 2kpq s ARG 27 Ca 0.38 0.22 -0.15 0.00 -0.52 0.00 0.00 55.73 55.66 2kpq s ARG 27 Cb -0.05 -3.80 -0.02 0.00 0.52 0.00 0.00 34.95 31.60 2kpq s ARG 27 CO -0.00 -0.77 0.37 0.42 0.02 0.00 0.00 175.30 175.34 2kpq s ILE 28 N 2.89 5.16 0.29 1.52 1.01 -1.26 -0.34 121.20 130.48 2kpq s ILE 28 Ca 0.28 0.22 -0.13 0.00 0.00 0.00 0.00 60.65 61.01 2kpq s ILE 28 Cb -0.14 -3.79 -0.08 0.00 0.01 0.00 0.00 42.46 38.45 2kpq s ILE 28 CO 0.15 -0.03 0.68 -0.36 0.00 0.00 0.00 174.94 175.39 2kpq s PHE 29 N 2.06 3.39 -0.05 3.97 0.40 0.62 -4.90 117.98 123.47 2kpq s PHE 29 Ca 0.13 1.12 0.03 0.00 -0.60 0.00 0.00 56.93 57.61 2kpq s PHE 29 Cb -0.16 -2.46 -0.05 0.00 0.51 0.00 0.00 43.02 40.86 2kpq s PHE 29 CO 0.11 0.15 -0.01 0.09 0.70 0.00 0.00 175.22 176.26 2kpq n ASN 30 N -0.28 3.76 -4.69 1.36 5.03 -1.26 -3.10 115.26 116.07 2kpq n ASN 30 Ca 0.03 -0.01 -0.24 0.00 0.87 0.00 0.00 54.58 55.22 2kpq n ASN 30 Cb 0.53 0.33 -0.07 0.00 -1.02 0.00 0.00 39.78 39.55 2kpq n ASN 30 CO 0.00 0.00 0.00 -0.83 -1.83 0.00 0.00 177.26 174.60 2kpq s GLY 31 N -3.95 1.63 0.07 7.41 0.00 -1.26 0.33 107.32 111.54 2kpq s GLY 31 Ca -0.04 -1.51 -0.07 0.00 0.00 0.00 0.00 44.72 43.10 2kpq s GLY 31 CO 0.16 -1.55 1.13 -2.08 0.00 0.00 0.00 173.10 170.76 2kpq h VAL 32 N 1.99 1.43 -0.09 1.40 2.07 -0.47 -3.16 116.25 119.42 2kpq h VAL 32 Ca -0.46 -2.87 -0.21 0.00 0.82 0.00 0.00 66.70 63.97 2kpq h VAL 32 Cb 1.23 2.89 0.00 0.00 -1.52 0.00 0.00 31.29 33.89 2kpq h VAL 32 CO 0.60 0.85 -0.80 0.22 0.02 0.00 0.00 177.57 178.45 2kpq h TYR 33 N 0.12 0.80 0.00 1.57 3.20 -1.86 0.54 116.97 121.35 2kpq h TYR 33 Ca -0.16 -0.37 -0.03 0.00 3.14 0.00 0.00 58.73 61.31 2kpq h TYR 33 Cb 1.96 -0.12 -0.00 0.00 1.54 0.00 0.00 36.73 40.11 2kpq h TYR 33 CO 0.08 1.17 -0.16 1.05 -1.64 0.00 0.00 178.16 178.66 2kpq h GLU 34 N 0.38 0.00 -0.00 1.82 4.11 -1.94 0.28 114.58 119.23 2kpq h GLU 34 Ca -0.05 0.00 -0.17 0.00 0.07 0.00 0.00 59.36 59.21 2kpq h GLU 34 Cb 1.41 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.68 2kpq h GLU 34 CO 0.15 0.16 -0.66 0.00 0.07 0.00 0.00 179.01 178.73 2kpq h ALA 35 N 1.84 0.08 -0.52 1.06 0.00 -1.43 -2.27 119.26 118.03 2kpq h ALA 35 Ca -0.00 -0.59 0.07 0.00 0.00 0.00 0.00 54.91 54.39 2kpq h ALA 35 Cb 0.32 0.04 -0.06 0.00 0.00 0.00 0.00 17.79 18.09 2kpq h ALA 35 CO 0.02 0.40 0.21 0.35 0.00 0.00 0.00 179.25 180.23 2kpq h PHE 36 N -0.03 0.38 -0.66 0.00 3.57 -0.20 0.92 116.94 120.92 2kpq h PHE 36 Ca -0.08 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.43 2kpq h PHE 36 Cb 1.37 -0.09 -0.03 0.00 2.79 0.00 0.00 35.95 39.98 2kpq h PHE 36 CO 0.14 0.14 0.37 0.22 -2.23 0.00 0.00 178.31 176.95 2kpq h ASP 37 N 0.41 0.82 -0.44 0.41 3.58 -0.54 -2.28 116.42 118.39 2kpq h ASP 37 Ca 0.25 -0.09 0.03 0.00 0.42 0.00 0.00 57.03 57.64 2kpq h ASP 37 Cb 0.24 -0.21 -0.04 0.00 1.72 0.00 0.00 39.33 41.04 2kpq h ASP 37 CO -0.23 0.68 0.22 0.15 -2.88 0.00 0.00 179.24 177.19 2kpq h PHE 38 N 0.90 0.41 -0.85 0.28 3.57 -0.75 -1.97 116.94 118.54 2kpq h PHE 38 Ca 0.23 0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.81 2kpq h PHE 38 Cb 0.04 -0.12 -0.06 0.00 2.79 0.00 0.00 35.95 38.59 2kpq h PHE 38 CO -0.01 0.22 0.53 -0.07 -2.23 0.00 0.00 178.31 176.75 2kpq h LEU 39 N 0.45 0.84 -0.31 0.59 3.38 -0.40 0.12 115.31 119.97 2kpq h LEU 39 Ca 0.19 0.01 -0.07 0.00 0.09 0.00 0.00 57.88 58.10 2kpq h LEU 39 Cb 0.08 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.66 2kpq h LEU 39 CO -0.12 0.54 -0.09 1.56 0.09 0.00 0.00 178.44 180.42 2kpq h GLN 40 N 0.97 0.61 -0.01 1.13 4.20 -1.10 -3.06 115.11 117.85 2kpq h GLN 40 Ca 0.37 -0.24 -0.15 0.00 0.06 0.00 0.00 58.65 58.69 2kpq h GLN 40 Cb 0.15 -0.03 0.01 0.00 0.30 0.00 0.00 27.48 27.91 2kpq h GLN 40 CO -0.17 0.81 -0.57 0.45 -0.67 0.00 0.00 178.83 178.68 2kpq h HIS 41 N 0.38 0.59 -0.88 2.96 3.86 -0.85 -3.43 115.15 117.79 2kpq h HIS 41 Ca 0.08 -0.31 -0.19 0.00 -1.16 0.00 0.00 60.37 58.78 2kpq h HIS 41 Cb 0.59 -0.07 -0.17 0.00 1.06 0.00 0.00 27.41 28.82 2kpq h HIS 41 CO 0.05 1.13 -0.52 -1.91 0.86 0.00 0.00 177.93 177.54 2kpq n GLU 42 N -4.24 0.57 -3.82 2.45 2.13 0.37 -5.09 120.64 113.01 2kpq n GLU 42 Ca -0.10 -2.05 -0.36 0.00 0.66 0.00 0.00 57.16 55.31 2kpq n GLU 42 Cb 0.65 -1.48 -0.13 0.00 0.27 0.00 0.00 31.44 30.76 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 0.77 3.03 0.44 4.31 -0.11 -1.16 -4.71 118.94 121.52 2kpq s TRP 43 Ca 0.31 -0.66 0.28 0.00 1.22 0.00 0.00 56.10 57.25 2kpq s TRP 43 Cb 0.05 -2.18 1.33 0.00 -1.50 0.00 0.00 33.47 31.17 2kpq s TRP 43 CO -0.10 -0.45 1.71 -1.00 -4.62 0.00 0.00 176.95 172.49 2kpq h PRO 44 N 8.18 0.18 -6.26 5.86 0.13 -1.96 -3.32 132.00 134.82 2kpq h PRO 44 Ca -0.40 -0.01 -0.56 0.00 -0.87 0.00 0.00 66.00 64.17 2kpq h PRO 44 Cb 1.17 -0.04 -0.09 0.00 0.13 0.00 0.00 31.00 32.17 2kpq h PRO 44 CO 0.59 0.12 0.96 0.00 -0.23 0.00 0.00 178.00 179.44 2kpq s ALA 45 N -5.30 2.85 -1.04 -0.56 0.00 -1.26 -4.96 121.76 111.50 2kpq s ALA 45 Ca -0.08 -1.34 -0.11 0.00 0.00 0.00 0.00 51.96 50.44 2kpq s ALA 45 Cb 0.27 -4.15 0.25 0.00 0.00 0.00 0.00 23.12 19.49 2kpq s ALA 45 CO 0.81 -3.09 1.04 1.03 0.00 0.00 0.00 175.76 175.55 2kpq s ARG 46 N 5.33 4.03 0.00 0.00 0.52 -1.25 -4.50 118.95 123.07 2kpq s ARG 46 Ca 0.34 -2.96 0.00 0.00 -0.52 0.00 0.00 55.73 52.59 2kpq s ARG 46 Cb -0.09 -4.55 0.00 0.00 0.52 0.00 0.00 34.95 30.82 2kpq s ARG 46 CO 0.16 -1.29 0.00 0.41 0.02 0.00 0.00 175.30 174.60 2kpq n GLY 47 N 3.16 1.50 3.73 -3.53 0.00 -1.26 -5.11 105.19 103.67 2kpq n GLY 47 Ca 0.22 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.94 2kpq n GLY 47 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kpq s ASP 48 N -1.25 3.70 0.38 1.61 -1.08 -1.26 -4.75 116.67 114.02 2kpq s ASP 48 Ca 0.00 1.61 0.14 0.00 -0.52 0.00 0.00 52.55 53.78 2kpq s ASP 48 Cb 0.00 -2.29 0.96 0.00 -1.46 0.00 0.00 42.92 40.14 2kpq s ASP 48 CO 0.00 -2.51 1.85 0.03 0.52 0.00 0.00 175.17 175.05 2kpq h ARG 49 N -1.46 0.52 -0.81 4.34 3.08 -1.98 0.15 114.38 118.21 2kpq h ARG 49 Ca -0.48 -0.03 0.08 0.00 0.07 0.00 0.00 59.98 59.62 2kpq h ARG 49 Cb 1.27 -0.12 -0.05 0.00 0.08 0.00 0.00 29.97 31.15 2kpq h ARG 49 CO 0.53 0.34 0.53 0.00 -1.07 0.00 0.00 179.97 180.30 2kpq h ALA 50 N 1.61 1.66 -0.09 0.04 0.00 -1.96 0.29 119.26 120.80 2kpq h ALA 50 Ca 0.48 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 55.31 2kpq h ALA 50 Cb 1.02 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.60 2kpq h ALA 50 CO -0.22 0.21 -0.18 1.25 0.00 0.00 0.00 179.25 180.30 2kpq h HIS 51 N 0.84 0.36 -0.32 0.00 -0.00 -0.99 -2.79 115.15 112.24 2kpq h HIS 51 Ca 0.36 -0.13 0.01 0.00 -0.00 0.00 0.00 60.37 60.61 2kpq h HIS 51 Cb 0.30 -0.07 -0.02 0.00 -0.00 0.00 0.00 27.41 27.63 2kpq h HIS 51 CO -0.00 0.79 0.19 0.93 -0.00 0.00 0.00 177.93 179.84 2kpq h GLU 52 N -0.18 0.38 -0.20 5.26 5.08 -0.41 -2.70 114.58 121.81 2kpq h GLU 52 Ca 0.00 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 2kpq h GLU 52 Cb 0.77 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.93 2kpq h GLU 52 CO 0.04 0.25 0.13 1.96 -1.00 0.00 0.00 179.01 180.39 2kpq h GLN 53 N 0.39 0.26 -0.38 2.33 4.20 -0.55 -2.18 115.11 119.17 2kpq h GLN 53 Ca 0.12 -0.02 0.08 0.00 0.06 0.00 0.00 58.65 58.89 2kpq h GLN 53 Cb -0.01 -0.06 -0.07 0.00 0.30 0.00 0.00 27.48 27.64 2kpq h GLN 53 CO -0.05 0.19 -0.10 0.00 -0.67 0.00 0.00 178.83 178.20 2kpq h ALA 54 N 1.05 0.25 -0.07 3.87 0.00 -1.28 0.25 119.26 123.34 2kpq h ALA 54 Ca 0.07 0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 2kpq h ALA 54 Cb -0.01 0.30 -0.00 0.00 0.00 0.00 0.00 17.79 18.07 2kpq h ALA 54 CO -0.01 -0.46 0.02 -0.07 0.00 0.00 0.00 179.25 178.73 2kpq h LEU 55 N -0.00 0.10 -0.63 0.00 4.07 -1.38 -1.78 115.31 115.70 2kpq h LEU 55 Ca 0.19 -0.22 -0.13 0.00 0.08 0.00 0.00 57.88 57.80 2kpq h LEU 55 Cb 0.28 -0.03 -0.01 0.00 1.08 0.00 0.00 40.66 41.99 2kpq h LEU 55 CO -0.40 0.29 -0.29 -0.09 -1.08 0.00 0.00 178.44 176.87 2kpq h ARG 56 N -0.09 0.76 -0.32 1.13 2.43 -0.91 -0.84 114.38 116.53 2kpq h ARG 56 Ca 0.02 -0.34 -0.15 0.00 -0.81 0.00 0.00 59.98 58.70 2kpq h ARG 56 Cb 0.23 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.75 2kpq h ARG 56 CO -0.00 0.96 -0.40 -0.07 -1.51 0.00 0.00 179.97 178.95 2kpq h LEU 57 N 0.65 0.82 -0.68 3.80 3.38 -0.53 0.15 115.31 122.91 2kpq h LEU 57 Ca 0.08 -0.38 -0.04 0.00 0.09 0.00 0.00 57.88 57.63 2kpq h LEU 57 Cb 0.82 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 41.31 2kpq h LEU 57 CO 0.07 1.12 0.28 0.00 0.09 0.00 0.00 178.44 180.00 2kpq h ARG 59 N 0.95 0.70 0.00 0.00 2.43 -0.90 -0.51 114.38 117.05 2kpq h ARG 59 Ca 0.23 -0.10 -0.03 0.00 -0.81 0.00 0.00 59.98 59.26 2kpq h ARG 59 Cb 0.19 -0.13 -0.00 0.00 -0.42 0.00 0.00 29.97 29.61 2kpq h ARG 59 CO -0.02 0.59 -0.14 0.00 -1.51 0.00 0.00 179.97 178.89 2kpq h ALA 60 N 1.08 1.58 -0.17 2.80 0.00 -0.65 0.79 119.26 124.69 2kpq h ALA 60 Ca 0.17 -0.13 -0.17 0.00 0.00 0.00 0.00 54.91 54.78 2kpq h ALA 60 Cb 0.12 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 17.89 2kpq h ALA 60 CO -0.02 0.17 -0.55 1.03 0.00 0.00 0.00 179.25 179.88 2kpq h SER 61 N 0.00 0.78 -0.73 0.00 0.87 -0.44 0.73 113.55 114.76 2kpq h SER 61 Ca -0.00 -0.60 -0.03 0.00 -1.23 0.00 0.00 61.79 59.93 2kpq h SER 61 Cb 0.28 -0.23 -0.03 0.00 -0.44 0.00 0.00 62.40 61.98 2kpq h SER 61 CO 0.02 1.24 0.36 -0.07 -0.53 0.00 0.00 176.83 177.85 2kpq h LEU 62 N 0.35 0.97 -1.48 2.23 3.38 -0.05 -1.70 115.31 119.02 2kpq h LEU 62 Ca -0.02 -0.11 0.00 0.00 0.09 0.00 0.00 57.88 57.84 2kpq h LEU 62 Cb 1.17 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 41.68 2kpq h LEU 62 CO 0.12 0.82 0.00 0.24 0.09 0.00 0.00 178.44 179.71 2kpq h MET 63 N 1.06 0.00 0.00 1.13 2.86 -0.86 -3.45 114.93 115.67 2kpq h MET 63 Ca 0.26 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.90 2kpq h MET 63 Cb 0.11 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.77 2kpq h MET 63 CO -0.03 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.35 2kpq n GLY 64 N -0.03 1.33 0.10 8.32 0.00 -0.64 -5.00 105.19 109.27 2kpq n GLY 64 Ca 0.01 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.88 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 2.42 -4.56 1.61 8.00 0.20 -4.88 116.55 119.34 2kpq n ASP 65 Ca 0.00 -0.11 -0.41 0.00 0.71 0.00 0.00 54.79 54.98 2kpq n ASP 65 Cb 0.00 -0.32 -0.08 0.00 -0.02 0.00 0.00 41.12 40.70 2kpq n ASP 65 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 2kpq s VAL 66 N -2.41 5.05 -0.79 2.53 1.01 -0.87 -4.94 120.40 119.98 2kpq s VAL 66 Ca -0.27 0.31 -0.15 0.00 0.00 0.00 0.00 61.98 61.87 2kpq s VAL 66 Cb 0.07 -3.92 0.20 0.00 0.00 0.00 0.00 36.38 32.73 2kpq s VAL 66 CO 0.47 -0.17 0.75 0.00 0.00 0.00 0.00 175.10 176.14 2kpq s ALA 67 N 2.31 3.99 0.00 5.51 0.00 -1.26 -4.25 121.76 128.05 2kpq s ALA 67 Ca 0.17 -3.18 0.00 0.00 0.00 0.00 0.00 51.96 48.95 2kpq s ALA 67 Cb -0.16 -3.51 0.00 0.00 0.00 0.00 0.00 23.12 19.46 2kpq s ALA 67 CO 0.13 -2.27 0.00 0.41 0.00 0.00 0.00 175.76 174.02 2kpq n GLY 68 N 4.22 0.21 0.28 0.00 0.00 -1.26 -3.57 105.19 105.08 2kpq n GLY 68 Ca 0.10 0.73 0.05 0.00 0.00 0.00 0.00 46.02 46.90 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 0.50 -0.45 1.61 4.39 -1.97 0.06 114.58 118.71 2kpq h GLU 69 Ca 0.00 -0.03 -0.00 0.00 0.34 0.00 0.00 59.36 59.67 2kpq h GLU 69 Cb 0.00 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 28.52 2kpq h GLU 69 CO 0.00 0.33 0.26 0.82 -1.16 0.00 0.00 179.01 179.26 2kpq h ILE 70 N 0.51 1.15 -0.47 3.13 5.03 -1.94 -1.74 117.51 123.18 2kpq h ILE 70 Ca 0.41 -0.35 -0.12 0.00 -0.12 0.00 0.00 64.86 64.68 2kpq h ILE 70 Cb 0.58 0.57 -0.02 0.00 -3.03 0.00 0.00 36.82 34.93 2kpq h ILE 70 CO -0.37 0.15 -0.17 0.00 -0.68 0.00 0.00 178.15 177.08 2kpq h ALA 71 N 1.11 0.81 -0.19 1.87 0.00 -1.44 -2.24 119.26 119.18 2kpq h ALA 71 Ca 0.16 -0.37 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 2kpq h ALA 71 Cb 0.02 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 2kpq h ALA 71 CO -0.03 0.65 0.10 -0.09 0.00 0.00 0.00 179.25 179.89 2kpq h ARG 72 N 0.80 0.28 -0.58 0.00 2.43 -0.77 0.28 114.38 116.82 2kpq h ARG 72 Ca 0.12 -0.04 -0.08 0.00 -0.81 0.00 0.00 59.98 59.17 2kpq h ARG 72 Cb 0.72 -0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 30.19 2kpq h ARG 72 CO 0.06 0.28 0.07 1.15 -1.51 0.00 0.00 179.97 180.02 2kpq h THR 73 N 0.20 1.26 -0.26 0.20 2.02 -1.25 -1.28 112.91 113.79 2kpq h THR 73 Ca 0.07 -1.03 -0.10 0.00 0.77 0.00 0.00 66.41 66.11 2kpq h THR 73 Cb 0.09 0.79 -0.01 0.00 -1.74 0.00 0.00 68.15 67.27 2kpq h THR 73 CO -0.01 0.38 -0.27 0.00 0.37 0.00 0.00 175.52 175.98 2kpq h ALA 74 N 1.00 1.04 -0.19 6.16 0.00 -1.26 -1.64 119.26 124.37 2kpq h ALA 74 Ca 0.17 -0.36 -0.01 0.00 0.00 0.00 0.00 54.91 54.71 2kpq h ALA 74 Cb 0.46 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 2kpq h ALA 74 CO 0.02 0.58 0.07 0.35 0.00 0.00 0.00 179.25 180.27 2kpq h PHE 75 N 0.45 0.30 -0.79 0.00 3.04 -0.56 -2.33 116.94 117.05 2kpq h PHE 75 Ca 0.06 -0.02 0.00 0.00 3.98 0.00 0.00 57.97 61.99 2kpq h PHE 75 Cb 0.71 -0.09 -0.04 0.00 2.56 0.00 0.00 35.95 39.09 2kpq h PHE 75 CO 0.03 0.36 0.50 0.28 -2.02 0.00 0.00 178.31 177.46 2kpq h VAL 76 N 0.16 1.21 -0.47 1.41 2.07 -1.04 0.37 116.25 119.96 2kpq h VAL 76 Ca 0.06 -0.42 -0.01 0.00 0.82 0.00 0.00 66.70 67.15 2kpq h VAL 76 Cb 0.19 0.06 -0.02 0.00 -1.52 0.00 0.00 31.29 30.00 2kpq h VAL 76 CO -0.00 0.21 0.25 0.00 0.02 0.00 0.00 177.57 178.05 2kpq h ALA 77 N 1.47 1.56 -0.06 1.67 0.00 -1.01 1.00 119.26 123.89 2kpq h ALA 77 Ca 0.29 -0.08 -0.17 0.00 0.00 0.00 0.00 54.91 54.95 2kpq h ALA 77 Cb -0.09 -0.19 0.01 0.00 0.00 0.00 0.00 17.79 17.52 2kpq h ALA 77 CO -0.06 0.36 -0.64 0.00 0.00 0.00 0.00 179.25 178.91 2kpq h ALA 78 N 1.63 0.16 0.00 0.00 0.00 -0.73 -3.19 119.26 117.14 2kpq h ALA 78 Ca 0.17 -0.56 -0.01 0.00 0.00 0.00 0.00 54.91 54.51 2kpq h ALA 78 Cb 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.83 2kpq h ALA 78 CO -0.03 0.45 -0.04 0.77 0.00 0.00 0.00 179.25 180.40 2kpq h SER 79 N 0.14 0.00 -0.69 0.00 0.02 -0.31 -2.09 113.55 110.62 2kpq h SER 79 Ca -0.06 0.00 0.02 0.00 -0.84 0.00 0.00 61.79 60.91 2kpq h SER 79 Cb 1.31 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 63.81 2kpq h SER 79 CO 0.13 0.04 0.44 0.03 -1.14 0.00 0.00 176.83 176.33 2kpq h ARG 80 N 0.00 0.86 0.00 3.45 3.08 -0.81 0.37 114.38 121.33 2kpq h ARG 80 Ca -0.00 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.00 2kpq h ARG 80 Cb 0.07 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 29.93 2kpq h ARG 80 CO 0.00 0.57 0.00 1.96 -1.07 0.00 0.00 179.97 181.43 2kpq h GLN 81 N 0.89 0.00 0.00 0.04 4.20 -1.47 -1.39 115.11 117.38 2kpq h GLN 81 Ca 0.27 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.98 2kpq h GLN 81 Cb -0.04 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.74 2kpq h GLN 81 CO -0.08 0.00 -0.92 0.00 -0.67 0.00 0.00 178.83 177.16 2kpq n ALA 82 N -1.96 4.40 -2.31 3.87 0.00 -0.86 -4.97 120.51 118.68 2kpq n ALA 82 Ca 0.03 -0.54 -0.15 0.00 0.00 0.00 0.00 53.44 52.78 2kpq n ALA 82 Cb 0.36 -0.85 -0.01 0.00 0.00 0.00 0.00 19.45 18.95 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 -1.54 -0.75 -2.94 0.00 8.25 0.11 -4.94 115.22 113.40 2kpq n HIS 83 Ca 0.04 0.01 -0.39 0.00 -0.26 0.00 0.00 57.72 57.12 2kpq n HIS 83 Cb 0.34 -3.21 -0.00 0.00 1.12 0.00 0.00 29.99 28.24 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 -3.27 3.42 0.34 0.00 1.43 -1.26 -3.93 118.68 115.41 2kpq s LEU 85 Ca 0.36 0.06 -0.04 0.00 -1.03 0.00 0.00 54.13 53.48 2kpq s LEU 85 Cb 0.12 -1.80 0.01 0.00 0.03 0.00 0.00 46.19 44.55 2kpq s LEU 85 CO 0.01 0.36 0.51 -0.04 0.23 0.00 0.00 176.35 177.41 2kpq s MET 86 N -0.96 1.93 0.36 1.70 -1.94 -1.24 -4.60 119.30 114.56 2kpq s MET 86 Ca 0.14 -1.71 0.05 0.00 -1.71 0.00 0.00 55.69 52.46 2kpq s MET 86 Cb -0.11 0.46 -0.03 0.00 2.01 0.00 0.00 34.83 37.16 2kpq s MET 86 CO 0.03 -0.81 0.20 -2.00 -0.01 0.00 0.00 175.02 172.43 2kpq s GLU 87 N -3.01 1.82 0.25 2.03 -6.30 -1.26 -4.84 118.70 107.40 2kpq s GLU 87 Ca 0.29 -2.08 -0.05 0.00 -2.50 0.00 0.00 54.97 50.63 2kpq s GLU 87 Cb -0.01 -0.14 0.30 0.00 0.00 0.00 0.00 34.13 34.28 2kpq s GLU 87 CO 0.19 -0.55 1.86 0.22 0.02 0.00 0.00 175.26 176.99 2kpq h ASP 88 N 1.99 1.00 -3.37 -1.70 1.82 -1.98 -3.42 116.42 110.76 2kpq h ASP 88 Ca -0.31 -0.11 -0.56 0.00 -0.39 0.00 0.00 57.03 55.67 2kpq h ASP 88 Cb 1.25 -0.26 -0.05 0.00 0.68 0.00 0.00 39.33 40.96 2kpq h ASP 88 CO 0.47 0.84 0.08 -0.54 -1.61 0.00 0.00 179.24 178.48 2kpq s LYS 89 N -5.64 4.42 0.86 0.28 -0.14 -1.26 -5.05 119.74 113.22 2kpq s LYS 89 Ca -0.12 0.91 -0.12 0.00 -1.36 0.00 0.00 55.97 55.29 2kpq s LYS 89 Cb 0.16 -3.37 0.11 0.00 -1.68 0.00 0.00 37.83 33.06 2kpq s LYS 89 CO 0.82 0.29 1.10 0.00 -0.76 0.00 0.00 175.35 176.80 2kpq s ALA 90 N 0.00 1.86 0.02 5.17 0.00 -1.26 -4.98 121.76 122.57 2kpq s ALA 90 Ca 0.35 -0.23 -0.30 0.00 0.00 0.00 0.00 51.96 51.78 2kpq s ALA 90 Cb -0.19 -3.12 -0.05 0.00 0.00 0.00 0.00 23.12 19.76 2kpq s ALA 90 CO 0.20 -2.09 1.24 -2.00 0.00 0.00 0.00 175.76 173.11 2kpq s GLU 91 N -5.09 4.38 -0.29 0.00 -6.30 -1.26 -5.01 118.70 105.12 2kpq s GLU 91 Ca 0.62 1.79 -0.01 0.00 -2.50 0.00 0.00 54.97 54.87 2kpq s GLU 91 Cb -0.16 -3.44 0.05 0.00 0.00 0.00 0.00 34.13 30.58 2kpq s GLU 91 CO 0.55 -0.37 -0.01 0.00 0.02 0.00 0.00 175.26 175.45 2kpq s ALA 92 N 1.60 2.78 0.00 6.30 0.00 -1.26 -5.04 121.76 126.14 2kpq s ALA 92 Ca 0.59 -1.75 0.00 0.00 0.00 0.00 0.00 51.96 50.80 2kpq s ALA 92 Cb -0.29 -1.89 0.00 0.00 0.00 0.00 0.00 23.12 20.94 2kpq s ALA 92 CO 0.27 -1.26 0.83 -0.35 0.00 0.00 0.00 175.76 175.25 2kpq n PRO 93 N 4.60 0.00 -4.80 0.00 -0.04 -1.26 -4.80 135.00 128.71 2kpq n PRO 93 Ca -0.13 0.33 -0.33 0.00 -0.04 0.00 0.00 63.50 63.33 2kpq n PRO 93 Cb 0.43 -1.33 -0.13 0.00 -0.04 0.00 0.00 33.50 32.43 2kpq n PRO 93 CO 0.00 0.00 0.00 1.21 -0.04 0.00 0.00 175.50 176.67 2kpq s ASN 94 N -2.00 4.20 0.12 3.54 2.47 -1.26 -5.12 114.94 116.88 2kpq s ASN 94 Ca 0.00 -0.17 0.03 0.00 0.42 0.00 0.00 52.86 53.15 2kpq s ASN 94 Cb 0.00 -1.05 -0.04 0.00 -1.45 0.00 0.00 41.25 38.71 2kpq s ASN 94 CO 0.00 0.32 -0.09 -0.89 -3.72 0.00 0.00 177.10 172.72 2kpq s THR 95 N -0.59 0.95 0.67 -5.21 2.01 -1.26 -5.17 115.64 107.04 2kpq s THR 95 Ca 0.08 -1.88 -0.02 0.00 0.31 0.00 0.00 61.69 60.19 2kpq s THR 95 Cb -0.11 -1.63 0.14 0.00 0.01 0.00 0.00 72.50 70.90 2kpq s THR 95 CO 0.01 -0.72 0.92 2.30 -0.69 0.00 0.00 174.62 176.44 2kpq n ILE 96 N 0.11 0.00 -3.45 1.82 -5.35 -1.26 -5.07 119.36 106.16 2kpq n ILE 96 Ca -0.13 -1.35 -0.37 0.00 -0.27 0.00 0.00 62.75 60.64 2kpq n ILE 96 Cb 0.60 -1.01 -0.07 0.00 -1.74 0.00 0.00 39.64 37.42 2kpq n ILE 96 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 2kpq s ALA 97 N -3.22 3.55 0.02 -1.28 0.00 -1.26 -5.08 121.76 114.50 2kpq s ALA 97 Ca 0.60 -0.39 0.02 0.00 0.00 0.00 0.00 51.96 52.19 2kpq s ALA 97 Cb -0.03 -2.50 -0.01 0.00 0.00 0.00 0.00 23.12 20.57 2kpq s ALA 97 CO 0.40 0.00 -0.07 0.45 0.00 0.00 0.00 175.76 176.55 2kpq s SER 98 N 0.61 0.74 0.00 0.00 0.15 -1.26 -5.04 113.70 108.90 2kpq s SER 98 Ca 0.19 -0.34 0.00 0.00 0.70 0.00 0.00 55.95 56.51 2kpq s SER 98 Cb -0.14 -0.01 0.00 0.00 -1.71 0.00 0.00 66.02 64.16 2kpq s SER 98 CO 0.06 -0.08 0.00 0.61 1.20 0.00 0.00 173.24 175.03 2kpq n GLY 99 N 2.16 -0.08 0.00 9.45 0.00 -1.26 -5.33 105.19 110.13 2kpq n GLY 99 Ca -0.18 -0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.84 2kpq n GLY 99 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76