#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 0.97 -0.08 0.03 2.02 -1.26 -5.11 118.70 115.28 2kpq s GLU 2 Ca 0.00 -0.75 -0.30 0.00 0.02 0.00 0.00 54.97 53.94 2kpq s GLU 2 Cb 0.00 -2.25 -0.04 0.00 0.10 0.00 0.00 34.13 31.94 2kpq s GLU 2 CO 0.00 -0.70 1.36 0.08 0.02 0.00 0.00 175.26 176.02 2kpq s VAL 3 N 1.65 3.99 -1.27 2.63 1.01 -1.26 -2.75 120.40 124.41 2kpq s VAL 3 Ca -0.00 1.27 0.00 0.00 0.00 0.00 0.00 61.98 63.25 2kpq s VAL 3 Cb -0.18 -3.82 0.00 0.00 0.00 0.00 0.00 36.38 32.38 2kpq s VAL 3 CO -0.11 -0.06 0.00 0.00 0.00 0.00 0.00 175.10 174.93 2kpq n GLN 4 N 6.14 -1.06 -1.75 2.72 6.02 -1.26 -4.95 117.38 123.24 2kpq n GLN 4 Ca 0.14 0.77 -0.42 0.00 -0.01 0.00 0.00 57.00 57.48 2kpq n GLN 4 Cb 0.44 -4.98 -0.02 0.00 1.02 0.00 0.00 30.24 26.71 2kpq n GLN 4 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 177.06 174.92 2kpq n SER 5 N -0.51 3.88 -4.79 1.08 3.41 -1.11 -4.95 113.62 110.63 2kpq n SER 5 Ca -0.16 1.15 -0.34 0.00 -0.26 0.00 0.00 58.87 59.26 2kpq n SER 5 Cb 0.57 -1.60 0.00 0.00 -0.26 0.00 0.00 64.21 62.93 2kpq n SER 5 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 2kpq s MET 6 N -0.47 3.40 -0.10 4.33 -1.94 -1.26 -4.98 119.30 118.27 2kpq s MET 6 Ca 0.64 1.35 -0.28 0.00 -1.71 0.00 0.00 55.69 55.69 2kpq s MET 6 Cb -0.49 -2.03 -0.02 0.00 2.01 0.00 0.00 34.83 34.30 2kpq s MET 6 CO 0.48 -0.77 0.96 -0.51 -0.01 0.00 0.00 175.02 175.17 2kpq s LEU 7 N -4.12 4.25 -0.80 -0.03 1.43 -1.26 -4.99 118.68 113.16 2kpq s LEU 7 Ca 0.67 1.46 -0.21 0.00 -1.03 0.00 0.00 54.13 55.02 2kpq s LEU 7 Cb -0.18 -3.47 0.09 0.00 0.03 0.00 0.00 46.19 42.66 2kpq s LEU 7 CO 0.31 -0.40 1.07 -0.76 0.23 0.00 0.00 176.35 176.80 2kpq s LEU 8 N 1.85 4.58 0.46 1.79 1.43 -1.26 -4.44 118.68 123.10 2kpq s LEU 8 Ca 0.46 -1.46 -0.21 0.00 -1.03 0.00 0.00 54.13 51.90 2kpq s LEU 8 Cb -0.18 -2.42 -0.10 0.00 0.03 0.00 0.00 46.19 43.52 2kpq s LEU 8 CO 0.18 -1.29 0.99 0.20 0.23 0.00 0.00 176.35 176.66 2kpq s ASN 9 N 3.77 6.64 -0.78 2.29 0.01 0.14 -4.97 114.94 122.05 2kpq s ASN 9 Ca 0.28 1.81 -0.26 0.00 -0.71 0.00 0.00 52.86 53.98 2kpq s ASN 9 Cb -0.10 -2.55 0.03 0.00 0.41 0.00 0.00 41.25 39.03 2kpq s ASN 9 CO 0.00 -0.57 1.40 -1.81 -1.51 0.00 0.00 177.10 174.61 2kpq s ASP 10 N -2.08 6.09 -0.09 -1.22 1.11 -1.26 -4.46 116.67 114.76 2kpq s ASP 10 Ca 0.65 -0.54 -0.02 0.00 0.18 0.00 0.00 52.55 52.81 2kpq s ASP 10 Cb -0.13 -2.56 -0.03 0.00 1.07 0.00 0.00 42.92 41.27 2kpq s ASP 10 CO 0.16 -1.87 0.01 -0.69 1.18 0.00 0.00 175.17 173.96 2kpq s VAL 11 N 6.12 4.37 0.22 -1.27 1.01 -1.26 -5.01 120.40 124.57 2kpq s VAL 11 Ca 0.42 -0.22 -0.03 0.00 0.00 0.00 0.00 61.98 62.15 2kpq s VAL 11 Cb -0.07 -2.84 -0.05 0.00 0.00 0.00 0.00 36.38 33.42 2kpq s VAL 11 CO 0.11 0.60 0.44 -0.54 0.00 0.00 0.00 175.10 175.71 2kpq s LYS 12 N -0.84 3.57 0.14 2.72 1.02 -1.26 -0.27 119.74 124.82 2kpq s LYS 12 Ca 0.13 -0.19 -0.22 0.00 0.02 0.00 0.00 55.97 55.71 2kpq s LYS 12 Cb -0.11 -2.78 -0.08 0.00 -0.52 0.00 0.00 37.83 34.34 2kpq s LYS 12 CO 0.02 0.36 0.69 -1.58 -0.92 0.00 0.00 175.35 173.92 2kpq s TRP 13 N -1.89 3.81 0.12 3.18 0.51 0.16 -4.76 118.94 120.07 2kpq s TRP 13 Ca 0.41 1.44 -0.13 0.00 -2.12 0.00 0.00 56.10 55.70 2kpq s TRP 13 Cb -0.11 -2.63 -0.08 0.00 -0.81 0.00 0.00 33.47 29.83 2kpq s TRP 13 CO 0.28 0.50 1.41 0.93 -0.51 0.00 0.00 176.95 179.57 2kpq h GLU 14 N 4.19 0.83 -5.07 4.98 4.39 -1.90 -3.42 114.58 118.58 2kpq h GLU 14 Ca -0.48 -0.49 -0.65 0.00 0.34 0.00 0.00 59.36 58.08 2kpq h GLU 14 Cb 1.21 0.04 -0.25 0.00 -0.10 0.00 0.00 28.75 29.65 2kpq h GLU 14 CO 0.65 1.13 -0.68 0.15 -1.16 0.00 0.00 179.01 179.09 2kpq s LYS 15 N -4.22 3.53 0.39 2.33 -0.14 -1.26 -5.09 119.74 115.28 2kpq s LYS 15 Ca -0.11 -0.56 -0.26 0.00 -1.36 0.00 0.00 55.97 53.68 2kpq s LYS 15 Cb 0.10 -3.06 -0.09 0.00 -1.68 0.00 0.00 37.83 33.10 2kpq s LYS 15 CO 0.87 -0.07 1.25 -2.14 -0.76 0.00 0.00 175.35 174.49 2kpq s PRO 16 N 1.20 4.05 -0.17 -1.68 0.02 -1.26 -4.97 135.00 132.20 2kpq s PRO 16 Ca 0.03 2.04 0.01 0.00 0.02 0.00 0.00 61.00 63.09 2kpq s PRO 16 Cb -0.15 -2.77 0.01 0.00 0.02 0.00 0.00 34.50 31.61 2kpq s PRO 16 CO 0.00 -0.38 -0.18 0.08 -0.33 0.00 0.00 177.00 176.20 2kpq s VAL 17 N -1.30 2.36 -0.55 3.83 1.01 -1.14 -4.34 120.40 120.28 2kpq s VAL 17 Ca 0.56 -0.86 -0.08 0.00 0.00 0.00 0.00 61.98 61.61 2kpq s VAL 17 Cb -0.35 -1.99 0.14 0.00 0.00 0.00 0.00 36.38 34.18 2kpq s VAL 17 CO 0.45 0.52 0.41 -0.89 0.00 0.00 0.00 175.10 175.60 2kpq s THR 18 N 1.06 4.18 -0.56 3.92 2.01 -0.02 -0.03 115.64 126.20 2kpq s THR 18 Ca -0.01 -2.21 -0.23 0.00 0.31 0.00 0.00 61.69 59.56 2kpq s THR 18 Cb -0.14 -3.73 0.05 0.00 0.01 0.00 0.00 72.50 68.69 2kpq s THR 18 CO -0.06 -0.83 0.86 -0.63 -0.69 0.00 0.00 174.62 173.28 2kpq s ILE 19 N 0.81 4.50 -0.68 1.82 -1.09 0.32 -4.30 121.20 122.58 2kpq s ILE 19 Ca 0.11 -0.05 -0.23 0.00 -2.23 0.00 0.00 60.65 58.24 2kpq s ILE 19 Cb -0.22 -4.51 0.06 0.00 -1.58 0.00 0.00 42.46 36.22 2kpq s ILE 19 CO -0.03 -1.10 1.02 -0.94 -1.23 0.00 0.00 174.94 172.66 2kpq s SER 20 N 2.98 6.18 0.84 3.58 1.04 -1.26 0.12 113.70 127.18 2kpq s SER 20 Ca 0.25 -0.92 -0.12 0.00 0.48 0.00 0.00 55.95 55.64 2kpq s SER 20 Cb -0.15 -2.44 0.10 0.00 0.10 0.00 0.00 66.02 63.62 2kpq s SER 20 CO 0.15 -1.50 1.13 -0.76 0.98 0.00 0.00 173.24 173.24 2kpq s LEU 21 N 4.33 2.34 0.07 2.42 1.43 -0.78 -4.86 118.68 123.63 2kpq s LEU 21 Ca 0.24 1.03 0.12 0.00 -1.03 0.00 0.00 54.13 54.50 2kpq s LEU 21 Cb -0.15 -3.51 0.54 0.00 0.03 0.00 0.00 46.19 43.11 2kpq s LEU 21 CO 0.11 -2.17 1.38 0.00 0.23 0.00 0.00 176.35 175.90 2kpq n GLN 22 N -3.52 0.04 0.11 1.70 6.02 -1.26 -0.82 117.38 119.65 2kpq n GLN 22 Ca 0.07 0.39 0.11 0.00 -0.01 0.00 0.00 57.00 57.56 2kpq n GLN 22 Cb 0.59 -1.60 0.47 0.00 1.02 0.00 0.00 30.24 30.71 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 -1.68 0.59 -0.03 1.08 4.13 -1.26 -4.88 115.26 113.20 2kpq n ASN 23 Ca 0.02 0.64 0.00 0.00 1.68 0.00 0.00 54.58 56.92 2kpq n ASN 23 Cb 0.12 -0.77 0.00 0.00 -1.54 0.00 0.00 39.78 37.59 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 0.03 1.13 2.88 7.41 0.00 0.00 -5.08 105.19 111.56 2kpq n GLY 24 Ca 0.02 -0.45 -0.16 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.06 -0.28 -0.42 4.61 0.00 -1.23 -4.98 121.76 117.41 2kpq s ALA 25 Ca 0.00 0.65 -0.29 0.00 0.00 0.00 0.00 51.96 52.33 2kpq s ALA 25 Cb 0.00 -0.90 0.01 0.00 0.00 0.00 0.00 23.12 22.24 2kpq s ALA 25 CO 0.00 -0.61 1.37 -2.14 0.00 0.00 0.00 175.76 174.38 2kpq s PRO 26 N 2.33 3.60 -0.35 0.00 0.02 -1.26 -1.86 135.00 137.48 2kpq s PRO 26 Ca 0.03 0.89 -0.17 0.00 0.02 0.00 0.00 61.00 61.77 2kpq s PRO 26 Cb -0.12 -4.01 -0.01 0.00 0.02 0.00 0.00 34.50 30.38 2kpq s PRO 26 CO -0.07 -1.54 0.46 1.03 -0.33 0.00 0.00 177.00 176.55 2kpq s ARG 27 N 4.87 3.58 -0.25 5.54 0.52 0.12 -4.80 118.95 128.53 2kpq s ARG 27 Ca 0.59 -0.28 -0.24 0.00 -0.52 0.00 0.00 55.73 55.28 2kpq s ARG 27 Cb -0.13 -3.81 -0.01 0.00 0.52 0.00 0.00 34.95 31.52 2kpq s ARG 27 CO 0.32 -0.61 0.82 0.42 0.02 0.00 0.00 175.30 176.28 2kpq s ILE 28 N 2.25 4.84 -0.42 1.52 1.01 -1.26 -0.52 121.20 128.62 2kpq s ILE 28 Ca 0.16 1.54 -0.15 0.00 0.00 0.00 0.00 60.65 62.20 2kpq s ILE 28 Cb -0.16 -4.11 0.03 0.00 0.01 0.00 0.00 42.46 38.23 2kpq s ILE 28 CO 0.13 -0.08 0.31 -0.36 0.00 0.00 0.00 174.94 174.94 2kpq s PHE 29 N 2.84 3.24 -0.91 3.97 0.08 0.95 -4.87 117.98 123.29 2kpq s PHE 29 Ca 0.34 -0.64 0.20 0.00 0.12 0.00 0.00 56.93 56.96 2kpq s PHE 29 Cb -0.15 -2.65 -0.23 0.00 -0.57 0.00 0.00 43.02 39.42 2kpq s PHE 29 CO 0.07 -0.61 0.85 0.09 -0.10 0.00 0.00 175.22 175.52 2kpq n ASN 30 N 5.16 0.91 -4.38 1.36 4.13 -1.26 -2.86 115.26 118.32 2kpq n ASN 30 Ca -0.11 -0.92 -0.33 0.00 1.68 0.00 0.00 54.58 54.90 2kpq n ASN 30 Cb 0.47 1.07 -0.14 0.00 -1.54 0.00 0.00 39.78 39.63 2kpq n ASN 30 CO 0.00 0.00 0.00 -0.83 0.28 0.00 0.00 177.26 176.71 2kpq s GLY 31 N -3.05 1.50 0.23 7.41 0.00 -1.26 0.35 107.32 112.49 2kpq s GLY 31 Ca 0.07 -0.94 -0.01 0.00 0.00 0.00 0.00 44.72 43.84 2kpq s GLY 31 CO 0.85 -0.43 1.61 -2.08 0.00 0.00 0.00 173.10 173.04 2kpq h VAL 32 N 5.05 1.30 -0.43 1.40 2.07 -0.94 -2.82 116.25 121.89 2kpq h VAL 32 Ca -0.32 -1.53 -0.09 0.00 0.82 0.00 0.00 66.70 65.58 2kpq h VAL 32 Cb 1.19 1.52 -0.02 0.00 -1.52 0.00 0.00 31.29 32.47 2kpq h VAL 32 CO 0.52 0.48 -0.09 0.22 0.02 0.00 0.00 177.57 178.73 2kpq h TYR 33 N 0.46 0.81 -0.76 1.57 3.20 -1.88 0.12 116.97 120.49 2kpq h TYR 33 Ca 0.04 -0.14 -0.03 0.00 3.14 0.00 0.00 58.73 61.74 2kpq h TYR 33 Cb 0.87 -0.21 -0.03 0.00 1.54 0.00 0.00 36.73 38.90 2kpq h TYR 33 CO 0.03 0.80 0.35 0.93 -1.64 0.00 0.00 178.16 178.64 2kpq h GLU 34 N 0.68 1.11 -0.11 1.82 5.08 -1.86 -1.82 114.58 119.48 2kpq h GLU 34 Ca 0.12 -0.17 -0.17 0.00 -1.00 0.00 0.00 59.36 58.14 2kpq h GLU 34 Cb 0.55 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.60 2kpq h GLU 34 CO 0.03 0.87 -0.64 0.00 -1.00 0.00 0.00 179.01 178.28 2kpq h ALA 35 N 1.18 0.69 -0.01 3.43 0.00 -1.20 -2.21 119.26 121.14 2kpq h ALA 35 Ca 0.26 -0.56 0.02 0.00 0.00 0.00 0.00 54.91 54.63 2kpq h ALA 35 Cb 0.14 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 2kpq h ALA 35 CO -0.03 0.73 -0.11 0.35 0.00 0.00 0.00 179.25 180.18 2kpq h PHE 36 N 0.31 -0.28 -0.83 0.00 3.57 -0.39 0.80 116.94 120.11 2kpq h PHE 36 Ca -0.01 0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.48 2kpq h PHE 36 Cb 1.18 0.13 -0.04 0.00 2.79 0.00 0.00 35.95 40.01 2kpq h PHE 36 CO 0.04 -0.17 0.43 -0.44 -2.23 0.00 0.00 178.31 175.94 2kpq h ASP 37 N -0.19 1.06 -0.46 0.41 3.32 -1.34 -2.59 116.42 116.62 2kpq h ASP 37 Ca 0.04 -0.12 0.03 0.00 0.02 0.00 0.00 57.03 57.01 2kpq h ASP 37 Cb 0.24 -0.27 -0.04 0.00 0.22 0.00 0.00 39.33 39.48 2kpq h ASP 37 CO -0.12 0.87 0.24 0.15 -1.72 0.00 0.00 179.24 178.67 2kpq h PHE 38 N 1.16 0.45 -0.51 4.55 3.57 -0.82 0.14 116.94 125.48 2kpq h PHE 38 Ca 0.29 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.77 2kpq h PHE 38 Cb 0.07 -0.13 -0.02 0.00 2.79 0.00 0.00 35.95 38.65 2kpq h PHE 38 CO 0.01 0.23 0.15 -0.07 -2.23 0.00 0.00 178.31 176.40 2kpq h LEU 39 N 0.48 0.70 0.08 0.59 3.38 -0.62 -2.89 115.31 117.02 2kpq h LEU 39 Ca 0.20 -0.11 -0.28 0.00 0.09 0.00 0.00 57.88 57.78 2kpq h LEU 39 Cb 0.09 -0.18 0.01 0.00 0.09 0.00 0.00 40.66 40.67 2kpq h LEU 39 CO -0.13 0.67 -1.21 1.56 0.09 0.00 0.00 178.44 179.42 2kpq h GLN 40 N 0.74 0.40 0.25 1.13 4.20 -1.03 -3.32 115.11 117.48 2kpq h GLN 40 Ca 0.17 -0.59 -0.01 0.00 0.06 0.00 0.00 58.65 58.28 2kpq h GLN 40 Cb 0.23 0.21 0.00 0.00 0.30 0.00 0.00 27.48 28.22 2kpq h GLN 40 CO -0.01 1.26 -0.12 0.45 -0.67 0.00 0.00 178.83 179.74 2kpq h HIS 41 N 0.15 -0.31 -0.77 2.96 3.86 -0.56 -3.44 115.15 117.04 2kpq h HIS 41 Ca -0.15 -0.01 -0.01 0.00 -1.16 0.00 0.00 60.37 59.04 2kpq h HIS 41 Cb 1.91 0.10 -0.18 0.00 1.06 0.00 0.00 27.41 30.29 2kpq h HIS 41 CO 0.08 -0.19 -0.35 -2.00 0.86 0.00 0.00 177.93 176.33 2kpq s GLU 42 N -3.51 0.64 0.07 2.45 2.12 -1.11 -5.11 118.70 114.25 2kpq s GLU 42 Ca -0.05 -0.23 -0.24 0.00 0.36 0.00 0.00 54.97 54.82 2kpq s GLU 42 Cb 0.00 0.07 -0.06 0.00 0.26 0.00 0.00 34.13 34.40 2kpq s GLU 42 CO 0.15 -0.92 0.72 -0.46 -0.54 0.00 0.00 175.26 174.21 2kpq s TRP 43 N 1.84 3.78 -1.55 5.30 -0.11 -1.25 -4.92 118.94 122.03 2kpq s TRP 43 Ca 0.16 1.45 0.00 0.00 1.22 0.00 0.00 56.10 58.93 2kpq s TRP 43 Cb -0.02 -2.74 0.00 0.00 -1.50 0.00 0.00 33.47 29.21 2kpq s TRP 43 CO -0.09 0.38 0.29 -0.35 -4.62 0.00 0.00 176.95 172.55 2kpq n PRO 44 N 2.38 0.37 -2.74 5.86 -0.04 -1.26 -3.28 135.00 136.29 2kpq n PRO 44 Ca -0.05 0.00 -0.07 0.00 -0.04 0.00 0.00 63.50 63.34 2kpq n PRO 44 Cb 0.50 -1.08 0.05 0.00 -0.04 0.00 0.00 33.50 32.93 2kpq n PRO 44 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kpq n ALA 45 N -0.13 -1.74 -2.77 0.55 0.00 -1.26 -5.13 120.51 110.03 2kpq n ALA 45 Ca 0.00 -1.24 -0.36 0.00 0.00 0.00 0.00 53.44 51.85 2kpq n ALA 45 Cb 0.04 -1.61 -0.08 0.00 0.00 0.00 0.00 19.45 17.80 2kpq n ALA 45 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 177.50 176.52 2kpq s ARG 46 N 0.62 3.28 0.00 0.00 1.70 -1.21 -4.40 118.95 118.94 2kpq s ARG 46 Ca 0.31 -0.31 0.00 0.00 -0.47 0.00 0.00 55.73 55.26 2kpq s ARG 46 Cb 0.22 -2.98 0.00 0.00 -0.57 0.00 0.00 34.95 31.62 2kpq s ARG 46 CO -0.22 0.67 0.00 0.41 -1.08 0.00 0.00 175.30 175.07 2kpq n GLY 47 N 2.29 1.81 3.83 3.88 0.00 -1.26 -5.11 105.19 110.62 2kpq n GLY 47 Ca -0.19 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.48 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 -1.52 6.93 0.38 1.61 2.15 -1.26 -4.97 116.67 119.99 2kpq s ASP 48 Ca 0.00 1.29 0.28 0.00 0.43 0.00 0.00 52.55 54.54 2kpq s ASP 48 Cb 0.00 -2.37 1.08 0.00 -0.30 0.00 0.00 42.92 41.33 2kpq s ASP 48 CO 0.00 0.01 1.82 0.03 -0.17 0.00 0.00 175.17 176.86 2kpq h ARG 49 N 3.24 0.00 0.23 4.34 3.08 -1.98 -1.87 114.38 121.42 2kpq h ARG 49 Ca -0.48 0.00 -0.33 0.00 0.07 0.00 0.00 59.98 59.24 2kpq h ARG 49 Cb 1.19 0.00 0.03 0.00 0.08 0.00 0.00 29.97 31.27 2kpq h ARG 49 CO 0.66 0.00 -1.51 0.00 -1.07 0.00 0.00 179.97 178.05 2kpq h ALA 50 N 2.17 -0.08 -0.71 0.04 0.00 -1.98 0.10 119.26 118.80 2kpq h ALA 50 Ca 0.00 -0.93 0.01 0.00 0.00 0.00 0.00 54.91 53.99 2kpq h ALA 50 Cb 0.50 0.25 -0.04 0.00 0.00 0.00 0.00 17.79 18.51 2kpq h ALA 50 CO 0.00 0.75 0.47 1.25 0.00 0.00 0.00 179.25 181.73 2kpq h HIS 51 N 0.09 0.89 0.01 0.00 -0.00 -1.82 -2.49 115.15 111.84 2kpq h HIS 51 Ca -0.27 0.02 -0.20 0.00 -0.00 0.00 0.00 60.37 59.92 2kpq h HIS 51 Cb 2.11 -0.30 -0.02 0.00 -0.00 0.00 0.00 27.41 29.20 2kpq h HIS 51 CO 0.13 0.56 -0.91 1.49 -0.00 0.00 0.00 177.93 179.20 2kpq h GLU 52 N 0.96 0.11 -0.48 5.26 4.81 -1.26 -2.09 114.58 121.88 2kpq h GLU 52 Ca 0.26 -0.13 0.07 0.00 -0.13 0.00 0.00 59.36 59.44 2kpq h GLU 52 Cb -0.10 0.04 -0.06 0.00 0.63 0.00 0.00 28.75 29.26 2kpq h GLU 52 CO -0.06 0.94 0.13 0.37 -0.73 0.00 0.00 179.01 179.66 2kpq h GLN 53 N 0.05 0.27 -0.37 1.92 5.75 -0.36 0.55 115.11 122.92 2kpq h GLN 53 Ca -0.03 -0.02 -0.05 0.00 -0.15 0.00 0.00 58.65 58.40 2kpq h GLN 53 Cb 1.57 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 30.04 2kpq h GLN 53 CO 0.13 0.18 0.05 0.00 -2.65 0.00 0.00 178.83 176.54 2kpq h ALA 54 N 1.35 0.50 -0.45 3.38 0.00 -1.41 -2.31 119.26 120.31 2kpq h ALA 54 Ca 0.24 -0.22 0.01 0.00 0.00 0.00 0.00 54.91 54.93 2kpq h ALA 54 Cb 0.28 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 2kpq h ALA 54 CO -0.28 0.22 0.30 1.25 0.00 0.00 0.00 179.25 180.74 2kpq h LEU 55 N 0.47 0.52 -0.86 0.00 5.85 -0.65 0.12 115.31 120.76 2kpq h LEU 55 Ca 0.11 -0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.80 2kpq h LEU 55 Cb 0.39 -0.13 -0.04 0.00 0.37 0.00 0.00 40.66 41.25 2kpq h LEU 55 CO 0.01 0.37 0.48 0.03 -0.34 0.00 0.00 178.44 178.99 2kpq h ARG 56 N 0.61 1.19 -0.23 1.25 3.08 0.12 -1.61 114.38 118.79 2kpq h ARG 56 Ca 0.17 -0.14 -0.13 0.00 0.07 0.00 0.00 59.98 59.95 2kpq h ARG 56 Cb -0.07 -0.24 -0.01 0.00 0.08 0.00 0.00 29.97 29.74 2kpq h ARG 56 CO -0.04 0.87 -0.41 -0.07 -1.07 0.00 0.00 179.97 179.26 2kpq h LEU 57 N 1.19 0.58 -0.68 3.04 3.38 -0.89 -1.05 115.31 120.88 2kpq h LEU 57 Ca 0.30 -0.26 0.01 0.00 0.09 0.00 0.00 57.88 58.02 2kpq h LEU 57 Cb 0.02 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 40.57 2kpq h LEU 57 CO -0.05 0.92 0.45 0.00 0.09 0.00 0.00 178.44 179.85 2kpq h ARG 59 N 0.92 0.54 0.00 0.00 2.43 -1.06 -2.09 114.38 115.12 2kpq h ARG 59 Ca 0.25 -0.09 -0.05 0.00 -0.81 0.00 0.00 59.98 59.28 2kpq h ARG 59 Cb -0.11 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.34 2kpq h ARG 59 CO -0.05 0.50 -0.26 0.00 -1.51 0.00 0.00 179.97 178.65 2kpq h ALA 60 N 1.01 1.32 -0.29 2.80 0.00 -0.64 -1.75 119.26 121.71 2kpq h ALA 60 Ca 0.13 -0.23 -0.14 0.00 0.00 0.00 0.00 54.91 54.67 2kpq h ALA 60 Cb 0.15 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 2kpq h ALA 60 CO -0.01 0.32 -0.38 0.77 0.00 0.00 0.00 179.25 179.95 2kpq h SER 61 N 0.00 0.71 0.84 0.00 0.02 0.22 0.77 113.55 116.10 2kpq h SER 61 Ca -0.00 -0.31 -0.00 0.00 -0.84 0.00 0.00 61.79 60.63 2kpq h SER 61 Cb 0.54 -0.20 -0.00 0.00 0.14 0.00 0.00 62.40 62.88 2kpq h SER 61 CO 0.03 1.02 -0.02 -0.07 -1.14 0.00 0.00 176.83 176.65 2kpq h LEU 62 N 0.56 0.00 -0.67 5.07 3.38 -0.66 -0.27 115.31 122.71 2kpq h LEU 62 Ca 0.05 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.02 2kpq h LEU 62 Cb 0.90 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.65 2kpq h LEU 62 CO 0.08 0.02 -0.08 0.23 0.09 0.00 0.00 178.44 178.77 2kpq n MET 63 N -3.12 1.27 -1.23 1.13 2.81 -0.88 -0.68 117.12 116.41 2kpq n MET 63 Ca -0.00 -0.67 -0.08 0.00 -1.81 0.00 0.00 57.70 55.13 2kpq n MET 63 Cb 0.27 -1.49 -0.03 0.00 -0.71 0.00 0.00 33.22 31.26 2kpq n MET 63 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2kpq n GLY 64 N 1.22 1.00 0.10 3.03 0.00 -0.11 -4.89 105.19 105.53 2kpq n GLY 64 Ca 0.17 -0.60 -0.13 0.00 0.00 0.00 0.00 46.02 45.46 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 0.53 0.95 -4.25 1.61 2.03 0.21 -4.78 116.55 112.85 2kpq n ASP 65 Ca -0.08 0.15 -0.37 0.00 0.52 0.00 0.00 54.79 55.01 2kpq n ASP 65 Cb 0.28 0.12 -0.13 0.00 -0.72 0.00 0.00 41.12 40.67 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 -2.54 3.55 -0.98 5.18 1.01 -1.06 -4.95 120.40 120.61 2kpq s VAL 66 Ca -0.14 -1.16 -0.20 0.00 0.00 0.00 0.00 61.98 60.48 2kpq s VAL 66 Cb 0.07 -2.99 0.10 0.00 0.00 0.00 0.00 36.38 33.55 2kpq s VAL 66 CO 0.78 -0.12 1.27 0.00 0.00 0.00 0.00 175.10 177.03 2kpq s ALA 67 N 1.37 3.11 0.00 5.51 0.00 -1.26 -4.27 121.76 126.22 2kpq s ALA 67 Ca -0.02 -2.57 0.00 0.00 0.00 0.00 0.00 51.96 49.37 2kpq s ALA 67 Cb -0.19 -4.26 0.00 0.00 0.00 0.00 0.00 23.12 18.67 2kpq s ALA 67 CO 0.01 -3.25 0.00 0.41 0.00 0.00 0.00 175.76 172.94 2kpq n GLY 68 N 6.05 0.26 0.30 0.00 0.00 -1.26 -3.39 105.19 107.15 2kpq n GLY 68 Ca 0.28 0.67 0.13 0.00 0.00 0.00 0.00 46.02 47.10 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 0.00 0.12 1.61 4.81 -1.96 -0.53 114.58 118.63 2kpq h GLU 69 Ca 0.00 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.22 2kpq h GLU 69 Cb 0.00 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.38 2kpq h GLU 69 CO 0.00 0.00 -0.06 0.82 -0.73 0.00 0.00 179.01 179.04 2kpq h ILE 70 N 0.00 0.91 -0.54 2.32 2.04 -1.92 0.19 117.51 120.50 2kpq h ILE 70 Ca 0.07 -0.07 -0.05 0.00 1.00 0.00 0.00 64.86 65.81 2kpq h ILE 70 Cb 0.30 0.95 -0.03 0.00 -0.74 0.00 0.00 36.82 37.30 2kpq h ILE 70 CO -0.00 0.02 0.14 0.00 0.00 0.00 0.00 178.15 178.30 2kpq h ALA 71 N 0.70 1.22 -0.13 1.87 0.00 -1.48 -2.61 119.26 118.83 2kpq h ALA 71 Ca -0.02 -0.20 0.04 0.00 0.00 0.00 0.00 54.91 54.73 2kpq h ALA 71 Cb 0.15 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.68 2kpq h ALA 71 CO 0.03 0.54 -0.11 -0.09 0.00 0.00 0.00 179.25 179.62 2kpq h ARG 72 N 0.80 -0.12 -0.51 0.00 2.43 -0.66 0.38 114.38 116.70 2kpq h ARG 72 Ca 0.18 0.01 0.08 0.00 -0.81 0.00 0.00 59.98 59.43 2kpq h ARG 72 Cb 0.29 0.03 -0.06 0.00 -0.42 0.00 0.00 29.97 29.80 2kpq h ARG 72 CO -0.00 -0.08 0.16 1.15 -1.51 0.00 0.00 179.97 179.68 2kpq h THR 73 N -0.13 0.78 0.00 0.20 2.02 -0.26 0.12 112.91 115.65 2kpq h THR 73 Ca 0.09 -0.11 -0.18 0.00 0.77 0.00 0.00 66.41 66.97 2kpq h THR 73 Cb 0.25 0.43 -0.02 0.00 -1.74 0.00 0.00 68.15 67.08 2kpq h THR 73 CO -0.21 0.06 -0.85 0.00 0.37 0.00 0.00 175.52 174.89 2kpq h ALA 74 N 1.36 0.59 -0.55 6.16 0.00 -1.25 -2.63 119.26 122.96 2kpq h ALA 74 Ca 0.25 -0.74 -0.05 0.00 0.00 0.00 0.00 54.91 54.37 2kpq h ALA 74 Cb 0.30 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 2kpq h ALA 74 CO -0.28 0.99 0.14 0.35 0.00 0.00 0.00 179.25 180.45 2kpq h PHE 75 N 0.03 0.92 -0.68 0.00 3.57 0.66 -0.44 116.94 121.00 2kpq h PHE 75 Ca -0.02 -0.11 -0.06 0.00 3.53 0.00 0.00 57.97 61.31 2kpq h PHE 75 Cb 1.48 -0.26 -0.03 0.00 2.79 0.00 0.00 35.95 39.93 2kpq h PHE 75 CO 0.01 0.79 0.19 0.28 -2.23 0.00 0.00 178.31 177.35 2kpq h VAL 76 N 0.78 1.25 -0.70 1.41 2.07 -1.01 -0.01 116.25 120.04 2kpq h VAL 76 Ca 0.17 -0.91 0.03 0.00 0.82 0.00 0.00 66.70 66.81 2kpq h VAL 76 Cb 0.33 0.53 -0.04 0.00 -1.52 0.00 0.00 31.29 30.59 2kpq h VAL 76 CO 0.00 0.35 0.44 0.00 0.02 0.00 0.00 177.57 178.38 2kpq h ALA 77 N 1.17 0.92 -0.43 1.67 0.00 -1.03 -0.52 119.26 121.03 2kpq h ALA 77 Ca 0.22 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.98 2kpq h ALA 77 Cb 0.33 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 2kpq h ALA 77 CO -0.00 0.21 -0.24 0.00 0.00 0.00 0.00 179.25 179.22 2kpq h ALA 78 N 1.30 0.76 0.00 0.00 0.00 -0.68 -2.82 119.26 117.83 2kpq h ALA 78 Ca 0.28 -0.39 -0.00 0.00 0.00 0.00 0.00 54.91 54.80 2kpq h ALA 78 Cb 0.03 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.66 2kpq h ALA 78 CO -0.11 0.66 -0.01 0.77 0.00 0.00 0.00 179.25 180.56 2kpq h SER 79 N 0.77 0.00 -0.70 0.00 0.02 -0.45 -2.51 113.55 110.68 2kpq h SER 79 Ca 0.10 0.00 0.04 0.00 -0.84 0.00 0.00 61.79 61.08 2kpq h SER 79 Cb 0.79 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 63.29 2kpq h SER 79 CO 0.07 0.01 0.46 -0.09 -1.14 0.00 0.00 176.83 176.14 2kpq h ARG 80 N 0.00 0.81 0.00 3.45 2.43 -0.83 -1.23 114.38 119.02 2kpq h ARG 80 Ca -0.00 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.12 2kpq h ARG 80 Cb 0.47 -0.18 0.00 0.00 -0.42 0.00 0.00 29.97 29.84 2kpq h ARG 80 CO 0.00 0.54 0.00 1.96 -1.51 0.00 0.00 179.97 180.96 2kpq h GLN 81 N 0.84 0.00 -0.01 0.20 4.20 -1.57 -0.70 115.11 118.08 2kpq h GLN 81 Ca 0.28 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.99 2kpq h GLN 81 Cb 0.08 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.86 2kpq h GLN 81 CO -0.08 0.00 -0.21 0.00 -0.67 0.00 0.00 178.83 177.87 2kpq n ALA 82 N -1.88 2.98 -2.14 3.87 0.00 -0.47 -4.93 120.51 117.95 2kpq n ALA 82 Ca 0.02 -0.37 -0.20 0.00 0.00 0.00 0.00 53.44 52.90 2kpq n ALA 82 Cb 0.29 -1.19 -0.03 0.00 0.00 0.00 0.00 19.45 18.51 2kpq n ALA 82 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 2kpq n HIS 83 N -0.72 -0.66 -3.43 0.00 8.25 -0.27 -4.93 115.22 113.45 2kpq n HIS 83 Ca 0.13 0.00 -0.28 0.00 -0.26 0.00 0.00 57.72 57.31 2kpq n HIS 83 Cb 0.33 -3.70 -0.11 0.00 1.12 0.00 0.00 29.99 27.63 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 0.82 4.08 -0.31 0.00 1.43 -1.26 -4.80 118.68 118.64 2kpq s LEU 85 Ca 0.22 0.23 0.06 0.00 -1.03 0.00 0.00 54.13 53.61 2kpq s LEU 85 Cb -0.16 -2.30 0.19 0.00 0.03 0.00 0.00 46.19 43.96 2kpq s LEU 85 CO -0.05 -0.06 0.58 -0.32 0.23 0.00 0.00 176.35 176.73 2kpq s MET 86 N 1.54 0.59 -0.05 1.70 1.75 -1.26 -5.05 119.30 118.52 2kpq s MET 86 Ca 0.12 0.39 -0.02 0.00 -1.25 0.00 0.00 55.69 54.93 2kpq s MET 86 Cb -0.15 0.18 -0.01 0.00 2.84 0.00 0.00 34.83 37.70 2kpq s MET 86 CO 0.08 -1.07 -0.05 0.93 -0.65 0.00 0.00 175.02 174.26 2kpq h GLU 87 N 7.86 0.00 -6.55 4.11 5.08 -1.83 -0.01 114.58 123.23 2kpq h GLU 87 Ca -0.01 0.00 -0.52 0.00 -1.00 0.00 0.00 59.36 57.84 2kpq h GLU 87 Cb 1.18 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.42 2kpq h GLU 87 CO 0.15 0.00 -0.08 0.16 -1.00 0.00 0.00 179.01 178.24 2kpq s ASP 88 N -4.21 6.50 0.82 1.42 -4.77 -1.26 -2.23 116.67 112.94 2kpq s ASP 88 Ca -0.04 0.85 -0.12 0.00 -3.30 0.00 0.00 52.55 49.94 2kpq s ASP 88 Cb 0.01 -2.20 0.08 0.00 -1.09 0.00 0.00 42.92 39.72 2kpq s ASP 88 CO 0.06 -0.21 1.10 -0.54 0.70 0.00 0.00 175.17 176.27 2kpq s LYS 89 N -3.46 1.91 0.00 2.11 1.02 -1.26 -4.93 119.74 115.13 2kpq s LYS 89 Ca 0.46 0.60 0.28 0.00 0.02 0.00 0.00 55.97 57.33 2kpq s LYS 89 Cb -0.11 -1.90 1.01 0.00 -0.52 0.00 0.00 37.83 36.31 2kpq s LYS 89 CO 0.28 -1.73 1.75 0.00 -0.92 0.00 0.00 175.35 174.73 2kpq n ALA 90 N -3.50 2.83 -2.65 5.17 0.00 -1.26 -4.60 120.51 116.50 2kpq n ALA 90 Ca 0.07 -0.23 -0.42 0.00 0.00 0.00 0.00 53.44 52.87 2kpq n ALA 90 Cb 0.57 -1.32 -0.03 0.00 0.00 0.00 0.00 19.45 18.66 2kpq n ALA 90 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2kpq s GLU 91 N -2.85 3.29 -0.36 0.00 2.02 -1.26 -4.98 118.70 114.56 2kpq s GLU 91 Ca 0.17 -0.68 -0.01 0.00 0.02 0.00 0.00 54.97 54.48 2kpq s GLU 91 Cb 0.19 -4.50 0.09 0.00 0.10 0.00 0.00 34.13 30.01 2kpq s GLU 91 CO 0.57 -2.06 0.11 0.00 0.02 0.00 0.00 175.26 173.90 2kpq s ALA 92 N 4.97 3.00 -0.45 5.21 0.00 -1.26 -4.91 121.76 128.31 2kpq s ALA 92 Ca 0.34 -2.35 0.25 0.00 0.00 0.00 0.00 51.96 50.20 2kpq s ALA 92 Cb -0.08 -2.18 0.99 0.00 0.00 0.00 0.00 23.12 21.85 2kpq s ALA 92 CO 0.07 -1.64 1.75 -1.35 0.00 0.00 0.00 175.76 174.58 2kpq h PRO 93 N 7.92 0.00 -5.49 0.00 0.11 -1.98 -3.38 132.00 129.17 2kpq h PRO 93 Ca -0.13 0.00 -0.65 0.00 0.11 0.00 0.00 66.00 65.34 2kpq h PRO 93 Cb 1.04 0.00 -0.07 0.00 0.11 0.00 0.00 31.00 32.09 2kpq h PRO 93 CO 0.61 0.00 2.24 0.09 -0.21 0.00 0.00 178.00 180.73 2kpq n ASN 94 N -2.35 4.51 -4.68 -2.05 3.02 -1.26 -4.94 115.26 107.51 2kpq n ASN 94 Ca 0.02 -2.88 -0.35 0.00 -0.03 0.00 0.00 54.58 51.35 2kpq n ASN 94 Cb 0.27 -1.72 -0.09 0.00 -0.61 0.00 0.00 39.78 37.63 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 4.83 4.82 -0.25 3.41 -4.23 -1.26 -5.07 115.64 117.89 2kpq s THR 95 Ca 0.55 -0.03 -0.22 0.00 -1.18 0.00 0.00 61.69 60.80 2kpq s THR 95 Cb 0.05 -3.14 -0.01 0.00 1.34 0.00 0.00 72.50 70.74 2kpq s THR 95 CO 0.06 0.51 0.73 -0.63 -0.54 0.00 0.00 174.62 174.75 2kpq s ILE 96 N -0.03 4.90 -1.01 2.99 1.01 -1.26 -4.99 121.20 122.81 2kpq s ILE 96 Ca 0.06 1.32 -0.18 0.00 0.00 0.00 0.00 60.65 61.85 2kpq s ILE 96 Cb -0.12 -4.03 0.12 0.00 0.01 0.00 0.00 42.46 38.44 2kpq s ILE 96 CO 0.01 -0.05 1.26 0.00 0.00 0.00 0.00 174.94 176.16 2kpq s ALA 97 N 2.70 3.37 -0.63 9.38 0.00 -1.26 -4.96 121.76 130.36 2kpq s ALA 97 Ca 0.30 -2.80 -0.27 0.00 0.00 0.00 0.00 51.96 49.20 2kpq s ALA 97 Cb -0.15 -4.16 -0.01 0.00 0.00 0.00 0.00 23.12 18.79 2kpq s ALA 97 CO 0.08 -3.06 1.78 -1.12 0.00 0.00 0.00 175.76 173.45 2kpq s SER 98 N 3.73 5.39 -0.29 0.00 0.01 -1.26 -4.90 113.70 116.38 2kpq s SER 98 Ca 0.37 0.24 -0.15 0.00 1.31 0.00 0.00 55.95 57.72 2kpq s SER 98 Cb -0.03 -2.53 0.11 0.00 0.21 0.00 0.00 66.02 63.77 2kpq s SER 98 CO -0.07 -2.30 0.80 -0.83 0.41 0.00 0.00 173.24 171.25 2kpq s GLY 99 N 7.52 -0.40 0.00 3.44 0.00 -1.26 -5.35 107.32 111.27 2kpq s GLY 99 Ca 0.63 2.70 0.00 0.00 0.00 0.00 0.00 44.72 48.05 2kpq s GLY 99 CO 0.20 2.56 0.00 -1.14 0.00 0.00 0.00 173.10 174.73