#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 4.25 -0.14 2.12 2.12 -1.26 -5.00 118.70 120.79 2kpq s GLU 2 Ca 0.00 2.22 0.00 0.00 0.36 0.00 0.00 54.97 57.56 2kpq s GLU 2 Cb 0.00 -3.35 -0.01 0.00 0.26 0.00 0.00 34.13 31.03 2kpq s GLU 2 CO 0.00 -0.59 -0.15 0.08 -0.54 0.00 0.00 175.26 174.06 2kpq s VAL 3 N 1.70 2.76 0.14 3.70 1.01 -1.26 -5.02 120.40 123.43 2kpq s VAL 3 Ca 0.69 -0.75 -0.09 0.00 0.00 0.00 0.00 61.98 61.83 2kpq s VAL 3 Cb -0.39 -2.16 -0.11 0.00 0.00 0.00 0.00 36.38 33.72 2kpq s VAL 3 CO 0.31 0.52 1.39 1.56 0.00 0.00 0.00 175.10 178.88 2kpq h GLN 4 N 7.04 0.71 -5.53 2.72 4.20 -2.08 -3.40 115.11 118.77 2kpq h GLN 4 Ca -0.29 -0.51 -0.64 0.00 0.06 0.00 0.00 58.65 57.27 2kpq h GLN 4 Cb 1.20 0.09 -0.14 0.00 0.30 0.00 0.00 27.48 28.93 2kpq h GLN 4 CO 0.55 1.13 0.96 0.45 -0.67 0.00 0.00 178.83 181.26 2kpq s SER 5 N -7.01 6.45 -0.23 1.46 0.15 -1.26 -4.95 113.70 108.31 2kpq s SER 5 Ca -0.09 -1.50 0.02 0.00 0.70 0.00 0.00 55.95 55.08 2kpq s SER 5 Cb 0.10 -2.46 0.05 0.00 -1.71 0.00 0.00 66.02 61.99 2kpq s SER 5 CO 0.88 -1.34 -0.14 -0.04 1.20 0.00 0.00 173.24 173.80 2kpq s MET 6 N 3.88 2.52 0.74 5.44 -1.94 -1.26 -5.12 119.30 123.56 2kpq s MET 6 Ca 0.34 -1.16 -0.10 0.00 -1.71 0.00 0.00 55.69 53.06 2kpq s MET 6 Cb -0.07 -2.78 0.05 0.00 2.01 0.00 0.00 34.83 34.04 2kpq s MET 6 CO -0.03 -0.44 1.10 -0.51 -0.01 0.00 0.00 175.02 175.13 2kpq s LEU 7 N 1.17 2.72 0.47 -0.03 1.43 -1.26 -4.92 118.68 118.27 2kpq s LEU 7 Ca -0.04 0.78 0.24 0.00 -1.03 0.00 0.00 54.13 54.08 2kpq s LEU 7 Cb -0.17 -3.40 1.16 0.00 0.03 0.00 0.00 46.19 43.80 2kpq s LEU 7 CO -0.08 -1.64 1.95 0.25 0.23 0.00 0.00 176.35 177.06 2kpq h LEU 8 N -0.79 0.00 -1.56 1.79 5.85 -1.97 -1.23 115.31 117.40 2kpq h LEU 8 Ca -0.45 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.27 2kpq h LEU 8 Cb 1.30 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.33 2kpq h LEU 8 CO 0.64 0.20 0.00 0.59 -0.34 0.00 0.00 178.44 179.52 2kpq n ASN 9 N -3.61 2.42 -4.01 1.25 5.03 -1.26 -4.34 115.26 110.74 2kpq n ASN 9 Ca -0.01 -1.81 -0.40 0.00 0.87 0.00 0.00 54.58 53.24 2kpq n ASN 9 Cb 0.33 -0.01 -0.02 0.00 -1.02 0.00 0.00 39.78 39.06 2kpq n ASN 9 CO 0.00 0.00 0.00 -0.67 -1.83 0.00 0.00 177.26 174.76 2kpq n ASP 10 N 0.89 5.40 -4.68 6.41 2.03 -0.46 -4.70 116.55 121.44 2kpq n ASP 10 Ca 0.16 -3.29 -0.37 0.00 0.52 0.00 0.00 54.79 51.81 2kpq n ASP 10 Cb 0.50 -1.16 -0.08 0.00 -0.72 0.00 0.00 41.12 39.67 2kpq n ASP 10 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 2kpq s VAL 11 N -2.16 5.29 0.25 5.18 0.11 -1.26 -4.33 120.40 123.48 2kpq s VAL 11 Ca 0.32 0.47 0.09 0.00 -2.93 0.00 0.00 61.98 59.93 2kpq s VAL 11 Cb 0.01 -3.62 -0.04 0.00 -1.53 0.00 0.00 36.38 31.20 2kpq s VAL 11 CO 0.00 0.32 0.01 -0.54 -3.33 0.00 0.00 175.10 171.56 2kpq s LYS 12 N 0.99 2.34 0.01 1.54 1.02 -1.26 -1.68 119.74 122.69 2kpq s LYS 12 Ca 0.14 -1.36 -0.21 0.00 0.02 0.00 0.00 55.97 54.56 2kpq s LYS 12 Cb -0.14 -2.21 -0.05 0.00 -0.52 0.00 0.00 37.83 34.91 2kpq s LYS 12 CO 0.05 0.38 0.61 -1.58 -0.92 0.00 0.00 175.35 173.89 2kpq s TRP 13 N -2.23 3.70 0.28 3.18 0.51 0.98 -4.86 118.94 120.50 2kpq s TRP 13 Ca 0.31 1.23 0.11 0.00 -2.12 0.00 0.00 56.10 55.63 2kpq s TRP 13 Cb -0.07 -2.62 0.41 0.00 -0.81 0.00 0.00 33.47 30.38 2kpq s TRP 13 CO 0.20 0.36 1.64 0.93 -0.51 0.00 0.00 176.95 179.57 2kpq h GLU 14 N 5.56 0.00 -3.89 4.98 5.08 -1.89 -3.38 114.58 121.04 2kpq h GLU 14 Ca -0.45 0.00 -0.59 0.00 -1.00 0.00 0.00 59.36 57.31 2kpq h GLU 14 Cb 1.20 0.00 -0.40 0.00 0.50 0.00 0.00 28.75 30.06 2kpq h GLU 14 CO 0.69 0.58 -0.76 0.15 -1.00 0.00 0.00 179.01 178.68 2kpq s LYS 15 N -3.67 1.00 0.49 2.33 1.02 -1.26 -5.09 119.74 114.56 2kpq s LYS 15 Ca -0.01 -1.12 -0.22 0.00 0.02 0.00 0.00 55.97 54.63 2kpq s LYS 15 Cb 0.13 -2.31 -0.08 0.00 -0.52 0.00 0.00 37.83 35.04 2kpq s LYS 15 CO 0.76 -0.87 1.06 -2.30 -0.92 0.00 0.00 175.35 173.08 2kpq n PRO 16 N 4.74 1.34 -3.82 -1.68 -0.02 -1.26 -4.97 135.00 129.32 2kpq n PRO 16 Ca -0.04 0.49 -0.36 0.00 -2.02 0.00 0.00 63.50 61.58 2kpq n PRO 16 Cb 0.43 -2.18 -0.10 0.00 -0.02 0.00 0.00 33.50 31.63 2kpq n PRO 16 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 2kpq s VAL 17 N -1.34 4.88 -0.32 -1.45 1.01 -0.56 -4.91 120.40 117.70 2kpq s VAL 17 Ca 0.67 0.01 -0.04 0.00 0.00 0.00 0.00 61.98 62.62 2kpq s VAL 17 Cb -0.49 -3.25 0.05 0.00 0.00 0.00 0.00 36.38 32.68 2kpq s VAL 17 CO 0.54 0.38 0.05 -0.89 0.00 0.00 0.00 175.10 175.18 2kpq s THR 18 N 0.95 3.38 -0.22 3.92 2.01 -1.26 0.27 115.64 124.69 2kpq s THR 18 Ca 0.05 -1.27 -0.06 0.00 0.31 0.00 0.00 61.69 60.72 2kpq s THR 18 Cb -0.14 -2.93 -0.03 0.00 0.01 0.00 0.00 72.50 69.41 2kpq s THR 18 CO 0.03 -0.15 0.04 -0.63 -0.69 0.00 0.00 174.62 173.22 2kpq s ILE 19 N 1.32 4.25 -0.33 1.82 -1.09 -0.73 -4.71 121.20 121.73 2kpq s ILE 19 Ca -0.03 -0.20 -0.24 0.00 -2.23 0.00 0.00 60.65 57.94 2kpq s ILE 19 Cb -0.20 -2.95 0.01 0.00 -1.58 0.00 0.00 42.46 37.74 2kpq s ILE 19 CO 0.01 0.39 0.84 -0.44 -1.23 0.00 0.00 174.94 174.51 2kpq s SER 20 N 1.19 6.66 1.19 3.58 0.01 -1.26 -0.41 113.70 124.66 2kpq s SER 20 Ca 0.04 0.60 -0.18 0.00 1.31 0.00 0.00 55.95 57.72 2kpq s SER 20 Cb -0.14 -2.43 0.26 0.00 0.21 0.00 0.00 66.02 63.92 2kpq s SER 20 CO 0.03 -0.72 1.00 0.18 0.41 0.00 0.00 173.24 174.14 2kpq n LEU 21 N 6.44 0.00 0.14 2.44 4.77 -0.09 -4.78 117.00 125.92 2kpq n LEU 21 Ca 0.05 -1.07 0.03 0.00 -0.03 0.00 0.00 56.01 54.99 2kpq n LEU 21 Cb 0.48 -0.89 0.40 0.00 -2.33 0.00 0.00 43.42 41.08 2kpq n LEU 21 CO 0.54 -1.93 0.86 -0.61 -1.33 0.00 0.00 177.39 174.92 2kpq h GLN 22 N 0.00 0.17 0.00 3.23 5.75 -1.97 0.12 115.11 122.41 2kpq h GLN 22 Ca -0.37 -0.04 0.00 0.00 -0.15 0.00 0.00 58.65 58.09 2kpq h GLN 22 Cb 1.10 -0.02 0.00 0.00 1.07 0.00 0.00 27.48 29.63 2kpq h GLN 22 CO 0.24 0.35 0.00 0.09 -2.65 0.00 0.00 178.83 176.86 2kpq n ASN 23 N -4.25 0.00 -1.41 -0.69 4.13 -1.26 -4.84 115.26 106.93 2kpq n ASN 23 Ca -0.01 -1.46 -0.10 0.00 1.68 0.00 0.00 54.58 54.68 2kpq n ASN 23 Cb 0.29 0.00 0.01 0.00 -1.54 0.00 0.00 39.78 38.54 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 0.59 0.10 3.22 7.41 0.00 0.40 -5.00 105.19 111.91 2kpq n GLY 24 Ca 0.09 -0.39 -0.38 0.00 0.00 0.00 0.00 46.02 45.33 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 -2.74 3.17 -0.38 4.61 0.00 -1.24 -4.81 121.76 120.37 2kpq s ALA 25 Ca 0.11 -2.14 -0.29 0.00 0.00 0.00 0.00 51.96 49.64 2kpq s ALA 25 Cb -0.05 -2.46 0.01 0.00 0.00 0.00 0.00 23.12 20.63 2kpq s ALA 25 CO 0.13 -1.60 1.30 -2.14 0.00 0.00 0.00 175.76 173.45 2kpq s PRO 26 N 1.33 3.76 -0.19 0.00 0.02 -1.25 -0.91 135.00 137.76 2kpq s PRO 26 Ca 0.03 0.99 -0.16 0.00 0.02 0.00 0.00 61.00 61.87 2kpq s PRO 26 Cb -0.22 -3.93 -0.04 0.00 0.02 0.00 0.00 34.50 30.33 2kpq s PRO 26 CO 0.00 -1.32 0.42 1.03 -0.33 0.00 0.00 177.00 176.80 2kpq s ARG 27 N 4.48 4.20 -0.49 5.54 0.52 0.46 -4.82 118.95 128.83 2kpq s ARG 27 Ca 0.56 0.26 -0.23 0.00 -0.52 0.00 0.00 55.73 55.80 2kpq s ARG 27 Cb -0.13 -3.52 0.04 0.00 0.52 0.00 0.00 34.95 31.85 2kpq s ARG 27 CO 0.28 -0.02 0.81 0.42 0.02 0.00 0.00 175.30 176.81 2kpq s ILE 28 N 1.24 4.60 -0.27 1.52 1.01 -1.26 -1.77 121.20 126.26 2kpq s ILE 28 Ca 0.21 0.24 -0.19 0.00 0.00 0.00 0.00 60.65 60.90 2kpq s ILE 28 Cb -0.15 -4.39 -0.02 0.00 0.01 0.00 0.00 42.46 37.91 2kpq s ILE 28 CO 0.08 -0.86 0.59 -0.36 0.00 0.00 0.00 174.94 174.39 2kpq s PHE 29 N 3.41 3.25 -0.44 3.97 0.08 0.14 -4.89 117.98 123.50 2kpq s PHE 29 Ca 0.28 0.68 0.17 0.00 0.12 0.00 0.00 56.93 58.17 2kpq s PHE 29 Cb -0.13 -2.85 -0.22 0.00 -0.57 0.00 0.00 43.02 39.25 2kpq s PHE 29 CO 0.20 -0.36 0.56 0.09 -0.10 0.00 0.00 175.22 175.60 2kpq n ASN 30 N 5.71 0.92 -4.21 1.36 3.02 -1.26 -1.50 115.26 119.30 2kpq n ASN 30 Ca -0.02 -0.49 -0.21 0.00 -0.03 0.00 0.00 54.58 53.84 2kpq n ASN 30 Cb 0.49 1.36 -0.12 0.00 -0.61 0.00 0.00 39.78 40.90 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 -3.22 0.98 0.38 7.41 0.00 -1.26 -0.01 107.32 111.60 2kpq s GLY 31 Ca 0.01 -1.05 0.15 0.00 0.00 0.00 0.00 44.72 43.83 2kpq s GLY 31 CO 0.70 -1.06 1.83 -2.08 0.00 0.00 0.00 173.10 172.48 2kpq h VAL 32 N 4.26 1.13 -0.37 1.40 2.07 -1.65 -2.49 116.25 120.60 2kpq h VAL 32 Ca -0.42 -1.29 -0.08 0.00 0.82 0.00 0.00 66.70 65.74 2kpq h VAL 32 Cb 1.18 1.72 -0.02 0.00 -1.52 0.00 0.00 31.29 32.66 2kpq h VAL 32 CO 0.41 0.35 -0.08 0.22 0.02 0.00 0.00 177.57 178.49 2kpq h TYR 33 N 0.00 0.68 -0.67 1.57 3.20 -1.91 -0.76 116.97 119.09 2kpq h TYR 33 Ca -0.00 -0.10 -0.06 0.00 3.14 0.00 0.00 58.73 61.70 2kpq h TYR 33 Cb 0.69 -0.18 -0.03 0.00 1.54 0.00 0.00 36.73 38.75 2kpq h TYR 33 CO 0.00 0.70 0.17 0.93 -1.64 0.00 0.00 178.16 178.32 2kpq h GLU 34 N 0.59 1.07 -0.44 1.82 5.08 -1.83 -0.38 114.58 120.49 2kpq h GLU 34 Ca 0.11 -0.25 -0.10 0.00 -1.00 0.00 0.00 59.36 58.11 2kpq h GLU 34 Cb 0.49 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.59 2kpq h GLU 34 CO 0.03 0.95 -0.13 0.00 -1.00 0.00 0.00 179.01 178.86 2kpq h ALA 35 N 1.07 0.61 -0.47 3.43 0.00 -1.35 0.35 119.26 122.90 2kpq h ALA 35 Ca 0.21 -0.34 0.02 0.00 0.00 0.00 0.00 54.91 54.80 2kpq h ALA 35 Cb 0.36 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.96 2kpq h ALA 35 CO 0.00 0.51 0.29 0.35 0.00 0.00 0.00 179.25 180.41 2kpq h PHE 36 N 0.69 0.54 -0.53 0.00 3.57 -0.88 -1.03 116.94 119.30 2kpq h PHE 36 Ca 0.11 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.60 2kpq h PHE 36 Cb 0.67 -0.18 -0.02 0.00 2.79 0.00 0.00 35.95 39.21 2kpq h PHE 36 CO 0.05 0.32 0.25 0.22 -2.23 0.00 0.00 178.31 176.92 2kpq h ASP 37 N 0.58 0.70 -0.59 0.41 3.58 -0.90 -2.91 116.42 117.30 2kpq h ASP 37 Ca 0.19 -0.14 0.07 0.00 0.42 0.00 0.00 57.03 57.57 2kpq h ASP 37 Cb -0.00 -0.18 -0.06 0.00 1.72 0.00 0.00 39.33 40.81 2kpq h ASP 37 CO -0.08 0.65 0.28 0.15 -2.88 0.00 0.00 179.24 177.36 2kpq h PHE 38 N 0.71 0.50 0.00 0.28 3.57 -0.44 -1.69 116.94 119.87 2kpq h PHE 38 Ca 0.18 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.71 2kpq h PHE 38 Cb 0.14 -0.14 0.00 0.00 2.79 0.00 0.00 35.95 38.74 2kpq h PHE 38 CO -0.00 0.20 0.00 -0.07 -2.23 0.00 0.00 178.31 176.21 2kpq h LEU 39 N 0.51 0.00 0.00 0.59 3.38 -1.00 -1.03 115.31 117.76 2kpq h LEU 39 Ca 0.28 0.00 -0.36 0.00 0.09 0.00 0.00 57.88 57.89 2kpq h LEU 39 Cb 0.24 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 40.93 2kpq h LEU 39 CO -0.22 0.00 -2.27 0.00 0.09 0.00 0.00 178.44 176.04 2kpq n GLN 40 N -2.94 0.68 0.11 1.13 6.02 -0.76 -4.18 117.38 117.44 2kpq n GLN 40 Ca -0.01 0.08 -0.24 0.00 -0.01 0.00 0.00 57.00 56.82 2kpq n GLN 40 Cb 0.15 -1.58 -0.15 0.00 1.02 0.00 0.00 30.24 29.68 2kpq n GLN 40 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 2kpq h HIS 41 N 0.00 0.83 -0.84 1.08 3.86 -0.81 -3.44 115.15 115.83 2kpq h HIS 41 Ca -0.50 -0.60 -0.08 0.00 -1.16 0.00 0.00 60.37 58.02 2kpq h HIS 41 Cb 2.15 -0.03 -0.17 0.00 1.06 0.00 0.00 27.41 30.42 2kpq h HIS 41 CO 0.01 1.62 -0.40 -2.00 0.86 0.00 0.00 177.93 178.01 2kpq s GLU 42 N -2.59 0.82 -0.28 2.45 2.12 -0.44 -5.10 118.70 115.67 2kpq s GLU 42 Ca -0.13 -0.62 0.01 0.00 0.36 0.00 0.00 54.97 54.59 2kpq s GLU 42 Cb 0.05 0.01 0.06 0.00 0.26 0.00 0.00 34.13 34.51 2kpq s GLU 42 CO 0.90 -1.07 -0.05 -0.46 -0.54 0.00 0.00 175.26 174.04 2kpq s TRP 43 N 1.29 3.29 0.37 5.30 -0.00 -1.25 -4.75 118.94 123.19 2kpq s TRP 43 Ca 0.23 -2.14 0.08 0.00 -0.00 0.00 0.00 56.10 54.27 2kpq s TRP 43 Cb 0.01 -2.07 0.73 0.00 -0.00 0.00 0.00 33.47 32.13 2kpq s TRP 43 CO -0.07 -0.85 1.91 -1.35 -0.00 0.00 0.00 176.95 176.59 2kpq h PRO 44 N 7.88 0.35 -6.44 5.86 0.11 -1.95 -3.41 132.00 134.39 2kpq h PRO 44 Ca -0.19 -0.07 -0.56 0.00 0.11 0.00 0.00 66.00 65.29 2kpq h PRO 44 Cb 1.05 -0.05 -0.05 0.00 0.11 0.00 0.00 31.00 32.06 2kpq h PRO 44 CO 0.50 0.43 1.11 0.00 -0.21 0.00 0.00 178.00 179.83 2kpq s ALA 45 N -4.86 2.91 0.59 -0.75 0.00 -1.26 -4.98 121.76 113.40 2kpq s ALA 45 Ca -0.06 -0.32 0.09 0.00 0.00 0.00 0.00 51.96 51.67 2kpq s ALA 45 Cb 0.16 -4.02 0.09 0.00 0.00 0.00 0.00 23.12 19.34 2kpq s ALA 45 CO 0.74 -2.67 0.76 1.03 0.00 0.00 0.00 175.76 175.62 2kpq s ARG 46 N 5.30 2.25 0.00 0.00 0.52 -1.26 -4.74 118.95 121.01 2kpq s ARG 46 Ca 0.60 -1.74 0.00 0.00 -0.52 0.00 0.00 55.73 54.07 2kpq s ARG 46 Cb -0.13 -2.56 0.00 0.00 0.52 0.00 0.00 34.95 32.78 2kpq s ARG 46 CO 0.30 -0.89 0.00 0.41 0.02 0.00 0.00 175.30 175.13 2kpq n GLY 47 N -2.22 1.46 5.00 -3.53 0.00 -1.26 -4.86 105.19 99.77 2kpq n GLY 47 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 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 -0.03 1.61 8.00 -1.26 -4.41 116.55 120.46 2kpq n ASP 48 Ca 0.00 0.00 -0.11 0.00 0.71 0.00 0.00 54.79 55.39 2kpq n ASP 48 Cb 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 41.12 41.05 2kpq n ASP 48 CO 0.00 0.00 0.00 0.03 -0.39 0.00 0.00 177.20 176.84 2kpq h ARG 49 N 0.00 0.21 -0.01 -1.24 3.08 -1.99 0.76 114.38 115.19 2kpq h ARG 49 Ca 0.00 -0.03 -0.10 0.00 0.07 0.00 0.00 59.98 59.93 2kpq h ARG 49 Cb 0.00 -0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.00 2kpq h ARG 49 CO 0.00 0.22 -0.44 0.00 -1.07 0.00 0.00 179.97 178.68 2kpq h ALA 50 N 0.97 1.24 -0.21 0.04 0.00 -1.90 -2.00 119.26 117.41 2kpq h ALA 50 Ca 0.05 -0.41 -0.06 0.00 0.00 0.00 0.00 54.91 54.49 2kpq h ALA 50 Cb 0.08 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 2kpq h ALA 50 CO -0.01 0.56 -0.12 1.25 0.00 0.00 0.00 179.25 180.94 2kpq h HIS 51 N 0.02 0.52 -0.33 0.00 -0.00 -1.66 -2.59 115.15 111.11 2kpq h HIS 51 Ca -0.00 -0.13 -0.07 0.00 -0.00 0.00 0.00 60.37 60.16 2kpq h HIS 51 Cb 0.79 -0.12 -0.02 0.00 -0.00 0.00 0.00 27.41 28.07 2kpq h HIS 51 CO 0.00 0.75 -0.11 1.49 -0.00 0.00 0.00 177.93 180.06 2kpq h GLU 52 N 0.14 0.56 0.13 5.26 4.57 0.60 -1.87 114.58 123.98 2kpq h GLU 52 Ca 0.04 -0.16 0.00 0.00 -1.18 0.00 0.00 59.36 58.06 2kpq h GLU 52 Cb 0.62 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 29.14 2kpq h GLU 52 CO 0.03 0.66 -0.10 0.37 -1.18 0.00 0.00 179.01 178.80 2kpq h GLN 53 N 0.52 -0.23 -0.93 1.92 4.15 -1.26 0.24 115.11 119.53 2kpq h GLN 53 Ca 0.10 0.02 -0.00 0.00 0.77 0.00 0.00 58.65 59.53 2kpq h GLN 53 Cb 0.50 0.05 -0.05 0.00 0.21 0.00 0.00 27.48 28.19 2kpq h GLN 53 CO 0.03 -0.15 0.58 0.00 -1.93 0.00 0.00 178.83 177.35 2kpq h ALA 54 N 0.63 1.18 -0.50 3.38 0.00 -1.27 -1.36 119.26 121.32 2kpq h ALA 54 Ca -0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 2kpq h ALA 54 Cb 0.21 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 2kpq h ALA 54 CO -0.01 0.62 0.26 -0.07 0.00 0.00 0.00 179.25 180.05 2kpq h LEU 55 N 1.28 0.65 -0.76 0.00 3.38 -0.98 -2.29 115.31 116.58 2kpq h LEU 55 Ca 0.34 -0.11 -0.03 0.00 0.09 0.00 0.00 57.88 58.17 2kpq h LEU 55 Cb -0.08 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.47 2kpq h LEU 55 CO -0.07 0.57 0.37 -0.09 0.09 0.00 0.00 178.44 179.32 2kpq h ARG 56 N 0.67 1.10 -0.61 1.13 2.43 0.10 0.13 114.38 119.33 2kpq h ARG 56 Ca 0.17 -0.16 0.01 0.00 -0.81 0.00 0.00 59.98 59.19 2kpq h ARG 56 Cb 0.09 -0.20 -0.03 0.00 -0.42 0.00 0.00 29.97 29.41 2kpq h ARG 56 CO -0.02 0.85 0.40 -0.07 -1.51 0.00 0.00 179.97 179.62 2kpq h LEU 57 N 1.07 0.70 -0.47 3.80 3.38 -1.08 0.06 115.31 122.78 2kpq h LEU 57 Ca 0.26 -0.02 -0.07 0.00 0.09 0.00 0.00 57.88 58.14 2kpq h LEU 57 Cb 0.12 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.67 2kpq h LEU 57 CO -0.03 0.51 0.01 0.00 0.09 0.00 0.00 178.44 179.02 2kpq h ARG 59 N 0.68 0.71 -0.87 0.00 3.08 -0.32 -1.12 114.38 116.53 2kpq h ARG 59 Ca 0.14 -0.06 -0.02 0.00 0.07 0.00 0.00 59.98 60.10 2kpq h ARG 59 Cb 0.48 -0.15 -0.04 0.00 0.08 0.00 0.00 29.97 30.35 2kpq h ARG 59 CO 0.02 0.52 0.46 0.00 -1.07 0.00 0.00 179.97 179.90 2kpq h ALA 60 N 1.15 1.18 -0.78 0.04 0.00 -0.92 0.10 119.26 120.04 2kpq h ALA 60 Ca 0.19 -0.14 -0.05 0.00 0.00 0.00 0.00 54.91 54.91 2kpq h ALA 60 Cb -0.01 -0.35 -0.03 0.00 0.00 0.00 0.00 17.79 17.40 2kpq h ALA 60 CO -0.03 0.65 0.30 0.77 0.00 0.00 0.00 179.25 180.94 2kpq h SER 61 N 1.22 1.08 -0.22 0.00 0.02 -1.04 -0.82 113.55 113.80 2kpq h SER 61 Ca 0.31 -0.17 0.00 0.00 -0.84 0.00 0.00 61.79 61.08 2kpq h SER 61 Cb 0.05 -0.28 0.00 0.00 0.14 0.00 0.00 62.40 62.31 2kpq h SER 61 CO -0.05 0.97 0.00 0.18 -1.14 0.00 0.00 176.83 176.79 2kpq n LEU 62 N -4.27 1.23 -0.03 5.07 4.77 -0.46 -4.16 117.00 119.16 2kpq n LEU 62 Ca 0.07 -0.61 -0.07 0.00 -0.03 0.00 0.00 56.01 55.37 2kpq n LEU 62 Cb 0.19 -0.15 -0.02 0.00 -2.33 0.00 0.00 43.42 41.11 2kpq n LEU 62 CO 0.41 0.30 -0.56 0.80 -1.33 0.00 0.00 177.39 177.01 2kpq n MET 63 N 0.16 0.20 0.09 3.23 1.56 -0.05 -4.67 117.12 117.64 2kpq n MET 63 Ca 0.09 0.09 0.00 0.00 -0.27 0.00 0.00 57.70 57.60 2kpq n MET 63 Cb 0.20 -0.85 0.00 0.00 2.15 0.00 0.00 33.22 34.72 2kpq n MET 63 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 2kpq n GLY 64 N 2.55 -1.83 2.63 -5.12 0.00 -0.42 -4.85 105.19 98.16 2kpq n GLY 64 Ca -0.13 0.42 -0.29 0.00 0.00 0.00 0.00 46.02 46.02 2kpq n GLY 64 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kpq s ASP 65 N -1.38 3.32 -0.04 1.61 2.15 -1.22 -4.98 116.67 116.12 2kpq s ASP 65 Ca 0.00 -2.61 -0.02 0.00 0.43 0.00 0.00 52.55 50.35 2kpq s ASP 65 Cb 0.00 -0.84 0.03 0.00 -0.30 0.00 0.00 42.92 41.81 2kpq s ASP 65 CO 0.00 -0.26 0.07 -0.69 -0.17 0.00 0.00 175.17 174.12 2kpq s VAL 66 N 0.42 -0.10 -1.20 1.11 1.01 -1.26 -4.82 120.40 115.56 2kpq s VAL 66 Ca 0.20 0.34 -0.16 0.00 0.00 0.00 0.00 61.98 62.35 2kpq s VAL 66 Cb -0.20 -0.15 0.12 0.00 0.00 0.00 0.00 36.38 36.15 2kpq s VAL 66 CO -0.02 0.14 1.51 0.00 0.00 0.00 0.00 175.10 176.73 2kpq s ALA 67 N 1.76 3.60 0.00 5.51 0.00 -1.26 -4.89 121.76 126.47 2kpq s ALA 67 Ca -0.01 -3.06 0.00 0.00 0.00 0.00 0.00 51.96 48.89 2kpq s ALA 67 Cb -0.12 -4.33 0.00 0.00 0.00 0.00 0.00 23.12 18.66 2kpq s ALA 67 CO -0.03 -3.05 0.00 0.41 0.00 0.00 0.00 175.76 173.09 2kpq n GLY 68 N 4.93 0.40 0.41 0.00 0.00 -1.26 -0.44 105.19 109.22 2kpq n GLY 68 Ca 0.39 0.10 0.21 0.00 0.00 0.00 0.00 46.02 46.72 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 0.34 -0.18 1.61 4.81 -1.94 -0.22 114.58 119.00 2kpq h GLU 69 Ca 0.00 -0.02 0.01 0.00 -0.13 0.00 0.00 59.36 59.22 2kpq h GLU 69 Cb 0.00 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.29 2kpq h GLU 69 CO 0.00 0.22 0.11 0.82 -0.73 0.00 0.00 179.01 179.43 2kpq h ILE 70 N 0.35 1.02 -0.46 2.32 2.04 -1.15 -1.57 117.51 120.07 2kpq h ILE 70 Ca 0.48 -0.08 0.01 0.00 1.00 0.00 0.00 64.86 66.28 2kpq h ILE 70 Cb 1.28 0.78 -0.02 0.00 -0.74 0.00 0.00 36.82 38.12 2kpq h ILE 70 CO -0.17 0.04 0.31 0.00 0.00 0.00 0.00 178.15 178.33 2kpq h ALA 71 N 1.08 1.72 0.22 1.87 0.00 -1.22 -1.07 119.26 121.86 2kpq h ALA 71 Ca 0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 2kpq h ALA 71 Cb -0.01 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.61 2kpq h ALA 71 CO -0.03 0.25 -0.10 -0.09 0.00 0.00 0.00 179.25 179.27 2kpq h ARG 72 N 0.58 -0.28 -0.74 0.00 2.43 -0.84 0.31 114.38 115.83 2kpq h ARG 72 Ca 0.18 0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.33 2kpq h ARG 72 Cb -0.00 0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 29.58 2kpq h ARG 72 CO -0.04 -0.05 0.34 1.15 -1.51 0.00 0.00 179.97 179.86 2kpq h THR 73 N -0.48 1.24 -0.30 0.20 2.02 -1.12 -0.32 112.91 114.15 2kpq h THR 73 Ca -0.03 -0.69 -0.08 0.00 0.77 0.00 0.00 66.41 66.38 2kpq h THR 73 Cb 0.36 0.30 -0.02 0.00 -1.74 0.00 0.00 68.15 67.06 2kpq h THR 73 CO 0.05 0.29 -0.15 0.00 0.37 0.00 0.00 175.52 176.08 2kpq h ALA 74 N 1.31 1.18 -0.31 6.16 0.00 -1.03 -0.88 119.26 125.70 2kpq h ALA 74 Ca 0.26 -0.29 -0.12 0.00 0.00 0.00 0.00 54.91 54.75 2kpq h ALA 74 Cb 0.13 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 2kpq h ALA 74 CO -0.03 0.52 -0.31 0.35 0.00 0.00 0.00 179.25 179.78 2kpq h PHE 75 N 0.49 0.76 -0.50 0.00 3.57 0.49 -1.11 116.94 120.63 2kpq h PHE 75 Ca 0.09 -0.20 -0.08 0.00 3.53 0.00 0.00 57.97 61.31 2kpq h PHE 75 Cb 0.54 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 39.09 2kpq h PHE 75 CO 0.02 0.89 -0.03 0.28 -2.23 0.00 0.00 178.31 177.24 2kpq h VAL 76 N 0.56 1.25 -0.01 1.41 2.07 -0.64 0.31 116.25 121.20 2kpq h VAL 76 Ca 0.06 -1.08 -0.07 0.00 0.82 0.00 0.00 66.70 66.43 2kpq h VAL 76 Cb 0.81 0.90 -0.01 0.00 -1.52 0.00 0.00 31.29 31.47 2kpq h VAL 76 CO 0.07 0.38 -0.32 0.00 0.02 0.00 0.00 177.57 177.72 2kpq h ALA 77 N 1.17 1.45 0.20 1.67 0.00 -0.81 -0.47 119.26 122.47 2kpq h ALA 77 Ca 0.15 -0.30 -0.27 0.00 0.00 0.00 0.00 54.91 54.49 2kpq h ALA 77 Cb 0.51 -0.06 0.03 0.00 0.00 0.00 0.00 17.79 18.28 2kpq h ALA 77 CO 0.03 0.41 -1.18 0.00 0.00 0.00 0.00 179.25 178.51 2kpq h ALA 78 N 1.66 -0.12 0.00 0.00 0.00 -0.69 -3.28 119.26 116.82 2kpq h ALA 78 Ca -0.00 -0.78 0.00 0.00 0.00 0.00 0.00 54.91 54.13 2kpq h ALA 78 Cb 0.58 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.51 2kpq h ALA 78 CO 0.04 0.55 0.00 -1.13 0.00 0.00 0.00 179.25 178.72 2kpq n SER 79 N -3.90 0.02 0.28 0.00 3.41 0.10 -2.15 113.62 111.38 2kpq n SER 79 Ca -0.15 0.50 0.13 0.00 -0.26 0.00 0.00 58.87 59.09 2kpq n SER 79 Cb 0.97 -0.51 0.80 0.00 -0.26 0.00 0.00 64.21 65.21 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 0.00 4.33 2.43 -1.14 0.04 114.38 120.04 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 0.35 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.90 2kpq h ARG 80 CO 0.00 0.06 0.00 1.04 -1.51 0.00 0.00 179.97 179.56 2kpq n GLN 81 N -3.85 0.08 0.00 0.20 1.13 -0.92 -1.16 117.38 112.86 2kpq n GLN 81 Ca -0.03 0.31 0.13 0.00 -1.94 0.00 0.00 57.00 55.47 2kpq n GLN 81 Cb 0.15 -1.65 0.44 0.00 0.11 0.00 0.00 30.24 29.30 2kpq n GLN 81 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 2kpq n ALA 82 N -1.61 2.94 -1.90 -1.58 0.00 0.00 -4.84 120.51 113.52 2kpq n ALA 82 Ca 0.03 -0.23 -0.16 0.00 0.00 0.00 0.00 53.44 53.08 2kpq n ALA 82 Cb 0.20 -1.29 -0.04 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 -1.45 -0.40 -3.26 0.00 8.25 -0.31 -4.94 115.22 113.11 2kpq n HIS 83 Ca 0.07 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.48 2kpq n HIS 83 Cb 0.33 -3.05 -0.04 0.00 1.12 0.00 0.00 29.99 28.35 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 2.02 4.41 0.21 0.00 1.43 -1.26 -4.92 118.68 120.57 2kpq s LEU 85 Ca 0.14 0.69 -0.01 0.00 -1.03 0.00 0.00 54.13 53.92 2kpq s LEU 85 Cb -0.10 -2.50 0.17 0.00 0.03 0.00 0.00 46.19 43.80 2kpq s LEU 85 CO -0.14 0.31 1.54 -0.03 0.23 0.00 0.00 176.35 178.27 2kpq h MET 86 N 4.48 0.47 -6.66 1.70 1.85 -1.98 -3.41 114.93 111.38 2kpq h MET 86 Ca -0.52 -0.29 -0.50 0.00 -0.61 0.00 0.00 59.70 57.78 2kpq h MET 86 Cb 1.21 0.03 -0.02 0.00 0.43 0.00 0.00 31.60 33.25 2kpq h MET 86 CO 0.62 0.89 0.33 -1.21 -0.40 0.00 0.00 176.91 177.14 2kpq s GLU 87 N -3.98 4.77 -0.95 0.39 2.02 -1.26 -3.74 118.70 115.94 2kpq s GLU 87 Ca -0.06 1.43 -0.08 0.00 0.02 0.00 0.00 54.97 56.27 2kpq s GLU 87 Cb 0.12 -3.31 -0.02 0.00 0.10 0.00 0.00 34.13 31.02 2kpq s GLU 87 CO 0.83 0.43 0.77 -0.25 0.02 0.00 0.00 175.26 177.05 2kpq n ASP 88 N 1.93 -6.38 0.00 -0.19 8.00 -1.26 -4.94 116.55 113.70 2kpq n ASP 88 Ca -0.01 -0.64 0.00 0.00 0.71 0.00 0.00 54.79 54.85 2kpq n ASP 88 Cb 0.48 -4.21 0.00 0.00 -0.02 0.00 0.00 41.12 37.37 2kpq n ASP 88 CO 0.00 0.00 0.00 1.17 -0.39 0.00 0.00 177.20 177.98 2kpq n LYS 89 N -2.99 0.49 -0.73 -1.24 4.81 -1.25 -4.81 118.16 112.45 2kpq n LYS 89 Ca -0.09 -0.66 -0.06 0.00 -0.87 0.00 0.00 58.31 56.63 2kpq n LYS 89 Cb 0.58 -0.80 -0.06 0.00 0.02 0.00 0.00 35.03 34.77 2kpq n LYS 89 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2kpq n ALA 90 N -0.14 4.96 -1.08 3.14 0.00 -1.26 -4.82 120.51 121.31 2kpq n ALA 90 Ca 0.00 -0.83 0.00 0.00 0.00 0.00 0.00 53.44 52.61 2kpq n ALA 90 Cb 0.21 -1.51 0.00 0.00 0.00 0.00 0.00 19.45 18.15 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 1.75 -2.81 -3.69 0.00 -0.58 -1.26 -4.97 120.64 109.08 2kpq n GLU 91 Ca 0.18 2.08 -0.39 0.00 -0.42 0.00 0.00 57.16 58.62 2kpq n GLU 91 Cb 0.65 -2.20 -0.11 0.00 -0.57 0.00 0.00 31.44 29.20 2kpq n GLU 91 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2kpq s ALA 92 N -1.18 3.18 -0.29 0.62 0.00 -1.26 -4.93 121.76 117.90 2kpq s ALA 92 Ca 0.00 -2.09 0.20 0.00 0.00 0.00 0.00 51.96 50.07 2kpq s ALA 92 Cb 0.00 -2.47 0.16 0.00 0.00 0.00 0.00 23.12 20.81 2kpq s ALA 92 CO 0.00 -1.57 1.41 -1.00 0.00 0.00 0.00 175.76 174.60 2kpq h PRO 93 N 8.27 0.00 -4.57 0.00 0.13 -2.02 -3.46 132.00 130.35 2kpq h PRO 93 Ca -0.21 0.00 -0.32 0.00 -0.87 0.00 0.00 66.00 64.60 2kpq h PRO 93 Cb 1.08 0.00 -0.24 0.00 0.13 0.00 0.00 31.00 31.96 2kpq h PRO 93 CO 0.69 0.20 -0.75 -0.80 -0.23 0.00 0.00 178.00 177.11 2kpq s ASN 94 N -6.15 0.88 0.48 1.44 0.02 -1.26 -5.16 114.94 105.19 2kpq s ASN 94 Ca 0.04 -0.36 0.08 0.00 -1.02 0.00 0.00 52.86 51.60 2kpq s ASN 94 Cb 0.07 -0.02 0.04 0.00 0.02 0.00 0.00 41.25 41.35 2kpq s ASN 94 CO 0.72 -0.07 0.62 0.42 0.02 0.00 0.00 177.10 178.82 2kpq s THR 95 N -0.82 2.56 -0.74 1.60 -4.23 -1.26 -4.99 115.64 107.76 2kpq s THR 95 Ca -0.04 -1.07 0.19 0.00 -1.18 0.00 0.00 61.69 59.59 2kpq s THR 95 Cb -0.07 -2.63 0.18 0.00 1.34 0.00 0.00 72.50 71.33 2kpq s THR 95 CO 0.00 0.00 1.59 2.30 -0.54 0.00 0.00 174.62 177.97 2kpq n ILE 96 N -1.96 0.92 0.84 2.99 -5.35 -1.26 -2.14 119.36 113.41 2kpq n ILE 96 Ca 0.10 0.24 0.13 0.00 -0.27 0.00 0.00 62.75 62.95 2kpq n ILE 96 Cb 0.61 -1.08 0.53 0.00 -1.74 0.00 0.00 39.64 37.96 2kpq n ILE 96 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 2kpq n ALA 97 N -1.64 2.22 -2.63 -1.28 0.00 -1.26 -4.61 120.51 111.31 2kpq n ALA 97 Ca 0.03 -0.07 -0.43 0.00 0.00 0.00 0.00 53.44 52.97 2kpq n ALA 97 Cb 0.20 -1.44 -0.03 0.00 0.00 0.00 0.00 19.45 18.17 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 -3.37 6.37 -0.01 0.00 1.04 -0.91 -4.80 113.70 112.02 2kpq s SER 98 Ca 0.12 -0.20 0.02 0.00 0.48 0.00 0.00 55.95 56.37 2kpq s SER 98 Cb 0.16 -2.48 0.03 0.00 0.10 0.00 0.00 66.02 63.83 2kpq s SER 98 CO 0.51 -1.34 0.91 0.61 0.98 0.00 0.00 173.24 174.90 2kpq n GLY 99 N 5.11 1.80 0.00 7.32 0.00 -1.26 -4.97 105.19 113.19 2kpq n GLY 99 Ca 0.04 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.95 2kpq n GLY 99 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18