#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpq n GLU 2 N 0.00 3.16 -2.78 0.03 4.71 -1.26 -4.83 120.64 119.67 2kpq n GLU 2 Ca 0.00 -3.17 -0.43 0.00 -0.01 0.00 0.00 57.16 53.55 2kpq n GLU 2 Cb 0.00 -3.31 0.00 0.00 -1.01 0.00 0.00 31.44 27.12 2kpq n GLU 2 CO 0.00 0.00 0.00 1.33 0.09 0.00 0.00 177.13 178.55 2kpq n VAL 3 N 5.43 4.60 -2.51 2.62 0.24 -1.26 -5.02 118.33 122.44 2kpq n VAL 3 Ca 0.47 -4.99 -0.39 0.00 -2.04 0.00 0.00 64.34 57.40 2kpq n VAL 3 Cb 0.42 -2.35 -0.04 0.00 -1.47 0.00 0.00 33.84 30.41 2kpq n VAL 3 CO 0.00 0.00 0.00 -1.10 -2.14 0.00 0.00 176.83 173.59 2kpq s GLN 4 N -0.36 4.43 -0.58 7.34 -0.21 -1.26 -4.96 119.66 124.05 2kpq s GLN 4 Ca 0.37 1.67 -0.27 0.00 0.02 0.00 0.00 55.36 57.14 2kpq s GLN 4 Cb 0.03 -2.90 -0.00 0.00 1.00 0.00 0.00 33.01 31.14 2kpq s GLN 4 CO 0.02 0.06 1.60 -1.12 -2.12 0.00 0.00 175.29 173.73 2kpq s SER 5 N -1.19 5.78 -0.11 5.90 0.01 -1.26 -4.98 113.70 117.85 2kpq s SER 5 Ca 0.50 0.30 -0.15 0.00 1.31 0.00 0.00 55.95 57.92 2kpq s SER 5 Cb -0.27 -2.54 -0.05 0.00 0.21 0.00 0.00 66.02 63.37 2kpq s SER 5 CO 0.35 -1.98 0.36 -0.04 0.41 0.00 0.00 173.24 172.33 2kpq s MET 6 N 6.14 4.14 0.29 12.44 1.00 -1.26 -4.97 119.30 137.09 2kpq s MET 6 Ca 0.58 0.25 0.16 0.00 0.00 0.00 0.00 55.69 56.68 2kpq s MET 6 Cb -0.12 -3.36 0.09 0.00 0.00 0.00 0.00 34.83 31.44 2kpq s MET 6 CO 0.23 0.37 1.43 -0.07 0.00 0.00 0.00 175.02 176.98 2kpq h LEU 7 N 6.08 0.00 -8.30 -0.03 3.38 -2.01 -3.42 115.31 111.01 2kpq h LEU 7 Ca -0.45 0.00 -0.55 0.00 0.09 0.00 0.00 57.88 56.98 2kpq h LEU 7 Cb 1.19 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 41.85 2kpq h LEU 7 CO 0.71 0.43 1.19 -0.76 0.09 0.00 0.00 178.44 180.09 2kpq s LEU 8 N -6.37 3.26 -0.22 1.67 1.43 -1.26 -4.98 118.68 112.21 2kpq s LEU 8 Ca 0.04 -0.68 -0.07 0.00 -1.03 0.00 0.00 54.13 52.39 2kpq s LEU 8 Cb 0.07 -2.56 -0.03 0.00 0.03 0.00 0.00 46.19 43.70 2kpq s LEU 8 CO 0.74 -1.80 0.07 0.20 0.23 0.00 0.00 176.35 175.78 2kpq s ASN 9 N 4.42 5.34 0.14 2.29 0.02 -1.26 -4.99 114.94 120.89 2kpq s ASN 9 Ca 0.41 -0.08 -0.18 0.00 -1.02 0.00 0.00 52.86 51.98 2kpq s ASN 9 Cb -0.06 -1.94 -0.01 0.00 0.02 0.00 0.00 41.25 39.26 2kpq s ASN 9 CO 0.08 0.06 1.76 0.44 0.02 0.00 0.00 177.10 179.46 2kpq h ASP 10 N 7.56 0.15 -3.65 -1.22 3.32 -1.93 -3.39 116.42 117.26 2kpq h ASP 10 Ca -0.37 0.02 -0.68 0.00 0.02 0.00 0.00 57.03 56.02 2kpq h ASP 10 Cb 1.18 -0.01 -0.32 0.00 0.22 0.00 0.00 39.33 40.40 2kpq h ASP 10 CO 0.62 0.12 -0.71 -0.69 -1.72 0.00 0.00 179.24 176.86 2kpq s VAL 11 N -6.17 3.06 0.12 -1.35 1.01 -1.26 -5.09 120.40 110.72 2kpq s VAL 11 Ca -0.13 -1.17 -0.17 0.00 0.00 0.00 0.00 61.98 60.50 2kpq s VAL 11 Cb 0.10 -2.66 -0.07 0.00 0.00 0.00 0.00 36.38 33.75 2kpq s VAL 11 CO 0.70 0.03 0.58 -0.75 0.00 0.00 0.00 175.10 175.66 2kpq s LYS 12 N 1.31 4.12 -0.02 2.72 2.20 -1.26 -1.90 119.74 126.90 2kpq s LYS 12 Ca -0.02 0.66 -0.30 0.00 -0.36 0.00 0.00 55.97 55.95 2kpq s LYS 12 Cb -0.18 -3.06 -0.03 0.00 -1.51 0.00 0.00 37.83 33.05 2kpq s LYS 12 CO -0.02 0.54 1.03 -1.58 -0.36 0.00 0.00 175.35 174.96 2kpq s TRP 13 N -1.31 3.56 -0.07 4.03 0.51 -0.44 -4.88 118.94 120.33 2kpq s TRP 13 Ca 0.35 1.58 -0.26 0.00 -2.12 0.00 0.00 56.10 55.65 2kpq s TRP 13 Cb -0.17 -3.20 -0.24 0.00 -0.81 0.00 0.00 33.47 29.05 2kpq s TRP 13 CO 0.19 -0.34 1.00 0.93 -0.51 0.00 0.00 176.95 178.22 2kpq h GLU 14 N 6.93 0.11 -4.58 4.98 5.08 -1.96 -3.40 114.58 121.73 2kpq h GLU 14 Ca -0.38 -0.12 -0.72 0.00 -1.00 0.00 0.00 59.36 57.14 2kpq h GLU 14 Cb 1.20 0.03 -0.21 0.00 0.50 0.00 0.00 28.75 30.27 2kpq h GLU 14 CO 0.79 0.89 -0.17 0.15 -1.00 0.00 0.00 179.01 179.67 2kpq s LYS 15 N -3.05 3.04 0.63 2.33 1.02 -1.26 -5.05 119.74 117.40 2kpq s LYS 15 Ca -0.17 -1.15 -0.18 0.00 0.02 0.00 0.00 55.97 54.49 2kpq s LYS 15 Cb 0.00 -4.12 -0.02 0.00 -0.52 0.00 0.00 37.83 33.18 2kpq s LYS 15 CO 0.72 -1.10 1.25 -1.25 -0.92 0.00 0.00 175.35 174.05 2kpq s PRO 16 N 2.05 2.70 -0.43 -1.68 0.04 -1.26 -4.99 135.00 131.43 2kpq s PRO 16 Ca 0.09 1.95 -0.12 0.00 0.04 0.00 0.00 61.00 62.96 2kpq s PRO 16 Cb -0.22 -1.88 0.07 0.00 0.04 0.00 0.00 34.50 32.51 2kpq s PRO 16 CO 0.09 -1.45 0.31 0.08 0.04 0.00 0.00 177.00 176.06 2kpq s VAL 17 N -1.51 4.70 -0.45 -0.36 1.01 -1.23 -4.93 120.40 117.63 2kpq s VAL 17 Ca 0.80 -1.17 -0.18 0.00 0.00 0.00 0.00 61.98 61.43 2kpq s VAL 17 Cb -0.34 -3.80 0.04 0.00 0.00 0.00 0.00 36.38 32.27 2kpq s VAL 17 CO 0.37 -0.49 0.51 -0.89 0.00 0.00 0.00 175.10 174.61 2kpq s THR 18 N 1.54 5.01 -0.18 3.92 2.01 -1.26 -0.42 115.64 126.25 2kpq s THR 18 Ca 0.03 -0.39 -0.08 0.00 0.31 0.00 0.00 61.69 61.56 2kpq s THR 18 Cb -0.23 -4.14 -0.05 0.00 0.01 0.00 0.00 72.50 68.10 2kpq s THR 18 CO 0.05 -0.56 0.11 -0.51 -0.69 0.00 0.00 174.62 173.01 2kpq s ILE 19 N 2.32 5.22 -0.27 1.82 2.07 -0.27 -4.62 121.20 127.46 2kpq s ILE 19 Ca 0.14 0.12 -0.10 0.00 -1.41 0.00 0.00 60.65 59.39 2kpq s ILE 19 Cb -0.18 -3.35 -0.04 0.00 0.13 0.00 0.00 42.46 39.02 2kpq s ILE 19 CO 0.13 0.48 0.16 -0.94 -1.91 0.00 0.00 174.94 172.86 2kpq s SER 20 N 0.06 5.75 0.92 4.50 1.04 -1.26 0.34 113.70 125.06 2kpq s SER 20 Ca 0.08 -0.10 -0.11 0.00 0.48 0.00 0.00 55.95 56.30 2kpq s SER 20 Cb -0.12 -2.06 0.14 0.00 0.10 0.00 0.00 66.02 64.09 2kpq s SER 20 CO -0.00 -0.06 1.09 -0.76 0.98 0.00 0.00 173.24 174.49 2kpq s LEU 21 N 1.71 2.24 0.42 2.42 1.02 0.44 -4.68 118.68 122.26 2kpq s LEU 21 Ca 0.07 1.64 0.29 0.00 0.02 0.00 0.00 54.13 56.15 2kpq s LEU 21 Cb -0.16 -4.01 1.39 0.00 0.02 0.00 0.00 46.19 43.43 2kpq s LEU 21 CO 0.09 -2.86 1.89 1.56 0.02 0.00 0.00 176.35 177.05 2kpq h GLN 22 N -1.70 0.00 -0.52 1.70 4.20 -1.94 0.23 115.11 117.07 2kpq h GLN 22 Ca -0.49 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.22 2kpq h GLN 22 Cb 1.28 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.06 2kpq h GLN 22 CO 0.52 0.00 0.00 0.09 -0.67 0.00 0.00 178.83 178.77 2kpq n ASN 23 N -2.60 2.83 -1.15 1.46 3.02 -1.26 -4.90 115.26 112.66 2kpq n ASN 23 Ca -0.00 -2.10 -0.03 0.00 -0.03 0.00 0.00 54.58 52.42 2kpq n ASN 23 Cb 0.17 -0.37 0.01 0.00 -0.61 0.00 0.00 39.78 38.98 2kpq n ASN 23 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2kpq n GLY 24 N 1.12 0.51 3.13 7.41 0.00 0.80 -5.03 105.19 113.13 2kpq n GLY 24 Ca 0.16 -0.47 -0.37 0.00 0.00 0.00 0.00 46.02 45.35 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 -3.05 3.32 -0.24 4.61 0.00 -1.13 -4.86 121.76 120.41 2kpq s ALA 25 Ca 0.03 -2.73 -0.29 0.00 0.00 0.00 0.00 51.96 48.97 2kpq s ALA 25 Cb -0.01 -2.56 -0.00 0.00 0.00 0.00 0.00 23.12 20.54 2kpq s ALA 25 CO 0.10 -1.90 1.24 -2.14 0.00 0.00 0.00 175.76 173.06 2kpq s PRO 26 N 0.86 4.10 -0.23 0.00 0.02 -1.26 -0.42 135.00 138.08 2kpq s PRO 26 Ca 0.10 1.43 -0.02 0.00 0.02 0.00 0.00 61.00 62.53 2kpq s PRO 26 Cb -0.22 -3.80 0.01 0.00 0.02 0.00 0.00 34.50 30.51 2kpq s PRO 26 CO -0.04 -0.87 -0.08 1.03 -0.33 0.00 0.00 177.00 176.71 2kpq s ARG 27 N 3.74 3.03 -0.32 5.54 0.52 0.15 -4.91 118.95 126.71 2kpq s ARG 27 Ca 0.54 -0.84 -0.19 0.00 -0.52 0.00 0.00 55.73 54.71 2kpq s ARG 27 Cb -0.18 -2.92 -0.01 0.00 0.52 0.00 0.00 34.95 32.36 2kpq s ARG 27 CO 0.17 -0.30 0.59 0.42 0.02 0.00 0.00 175.30 176.19 2kpq s ILE 28 N 1.37 4.97 -0.06 1.52 1.01 -1.26 -1.12 121.20 127.63 2kpq s ILE 28 Ca 0.03 0.70 -0.30 0.00 0.00 0.00 0.00 60.65 61.08 2kpq s ILE 28 Cb -0.15 -3.98 -0.02 0.00 0.01 0.00 0.00 42.46 38.32 2kpq s ILE 28 CO -0.06 -0.15 1.04 -0.36 0.00 0.00 0.00 174.94 175.41 2kpq s PHE 29 N 2.53 3.51 -0.07 3.97 0.08 0.43 -4.93 117.98 123.51 2kpq s PHE 29 Ca 0.23 1.56 -0.14 0.00 0.12 0.00 0.00 56.93 58.70 2kpq s PHE 29 Cb -0.15 -3.21 -0.30 0.00 -0.57 0.00 0.00 43.02 38.79 2kpq s PHE 29 CO 0.12 -0.37 0.66 -0.91 -0.10 0.00 0.00 175.22 174.62 2kpq h ASN 30 N 7.04 0.52 -3.30 1.36 2.35 -1.93 -3.25 115.58 118.37 2kpq h ASN 30 Ca -0.35 -0.90 -0.44 0.00 -0.55 0.00 0.00 56.30 54.06 2kpq h ASN 30 Cb 1.17 -0.17 -0.14 0.00 0.05 0.00 0.00 38.32 39.23 2kpq h ASN 30 CO 0.83 1.69 -0.71 -0.83 -1.65 0.00 0.00 177.43 176.75 2kpq s GLY 31 N -4.97 1.48 0.26 2.83 0.00 -1.26 -1.33 107.32 104.32 2kpq s GLY 31 Ca -0.17 -1.70 -0.04 0.00 0.00 0.00 0.00 44.72 42.81 2kpq s GLY 31 CO 0.82 -1.75 1.83 -2.08 0.00 0.00 0.00 173.10 171.93 2kpq h VAL 32 N 2.52 1.24 -0.22 1.40 2.07 -1.72 -2.39 116.25 119.14 2kpq h VAL 32 Ca -0.38 -0.74 -0.08 0.00 0.82 0.00 0.00 66.70 66.31 2kpq h VAL 32 Cb 1.22 0.40 -0.01 0.00 -1.52 0.00 0.00 31.29 31.37 2kpq h VAL 32 CO 0.64 0.30 -0.22 0.22 0.02 0.00 0.00 177.57 178.53 2kpq h TYR 33 N 1.01 0.44 -0.41 1.57 5.03 -1.89 -1.96 116.97 120.76 2kpq h TYR 33 Ca 0.24 -0.08 -0.08 0.00 2.58 0.00 0.00 58.73 61.39 2kpq h TYR 33 Cb 0.19 -0.11 -0.02 0.00 1.55 0.00 0.00 36.73 38.34 2kpq h TYR 33 CO 0.02 0.59 -0.08 1.49 -1.32 0.00 0.00 178.16 178.86 2kpq h GLU 34 N 0.36 0.70 -0.53 1.82 4.81 -1.74 -0.08 114.58 119.91 2kpq h GLU 34 Ca 0.06 -0.21 -0.11 0.00 -0.13 0.00 0.00 59.36 58.97 2kpq h GLU 34 Cb 0.59 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.88 2kpq h GLU 34 CO 0.04 0.76 -0.11 0.00 -0.73 0.00 0.00 179.01 178.97 2kpq h ALA 35 N 1.28 0.73 -0.68 2.92 0.00 -1.16 -2.06 119.26 120.29 2kpq h ALA 35 Ca 0.12 -0.35 -0.03 0.00 0.00 0.00 0.00 54.91 54.65 2kpq h ALA 35 Cb 0.51 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 2kpq h ALA 35 CO 0.03 0.65 0.32 0.35 0.00 0.00 0.00 179.25 180.60 2kpq h PHE 36 N 0.89 0.98 0.23 0.00 3.57 -0.84 -2.54 116.94 119.23 2kpq h PHE 36 Ca 0.14 -0.05 -0.01 0.00 3.53 0.00 0.00 57.97 61.58 2kpq h PHE 36 Cb 0.68 -0.30 0.00 0.00 2.79 0.00 0.00 35.95 39.12 2kpq h PHE 36 CO 0.05 0.74 -0.12 0.22 -2.23 0.00 0.00 178.31 176.96 2kpq h ASP 37 N 0.95 -0.29 -0.86 0.41 1.82 -0.86 -2.97 116.42 114.61 2kpq h ASP 37 Ca 0.23 0.01 0.12 0.00 -0.39 0.00 0.00 57.03 57.00 2kpq h ASP 37 Cb 0.13 0.08 -0.08 0.00 0.68 0.00 0.00 39.33 40.14 2kpq h ASP 37 CO -0.03 -0.20 0.48 0.15 -1.61 0.00 0.00 179.24 178.03 2kpq h PHE 38 N -0.33 0.87 0.00 0.28 3.57 -1.25 0.20 116.94 120.29 2kpq h PHE 38 Ca -0.03 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.49 2kpq h PHE 38 Cb 0.26 -0.26 -0.00 0.00 2.79 0.00 0.00 35.95 38.74 2kpq h PHE 38 CO -0.07 0.30 -0.08 -0.07 -2.23 0.00 0.00 178.31 176.17 2kpq h LEU 39 N 0.76 0.00 0.00 0.59 3.38 -1.29 0.29 115.31 119.04 2kpq h LEU 39 Ca 0.44 0.00 -0.27 0.00 0.09 0.00 0.00 57.88 58.14 2kpq h LEU 39 Cb 0.49 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.19 2kpq h LEU 39 CO -0.29 0.08 -2.24 0.00 0.09 0.00 0.00 178.44 176.08 2kpq n GLN 40 N -4.14 0.78 -0.05 1.13 6.02 -0.49 -4.22 117.38 116.42 2kpq n GLN 40 Ca -0.03 -0.05 -0.18 0.00 -0.01 0.00 0.00 57.00 56.73 2kpq n GLN 40 Cb 0.16 -1.50 -0.13 0.00 1.02 0.00 0.00 30.24 29.79 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 0.15 -2.30 1.08 3.86 -0.34 -3.43 115.15 114.17 2kpq h HIS 41 Ca -0.40 -0.11 -0.58 0.00 -1.16 0.00 0.00 60.37 58.12 2kpq h HIS 41 Cb 1.89 -0.01 -0.38 0.00 1.06 0.00 0.00 27.41 29.97 2kpq h HIS 41 CO 0.00 1.27 -1.00 0.39 0.86 0.00 0.00 177.93 179.45 2kpq n GLU 42 N -4.38 0.34 -3.78 2.45 1.02 0.98 -5.06 120.64 112.21 2kpq n GLU 42 Ca -0.19 -3.22 -0.37 0.00 -0.02 0.00 0.00 57.16 53.37 2kpq n GLU 42 Cb 0.65 -1.59 -0.12 0.00 -0.02 0.00 0.00 31.44 30.36 2kpq n GLU 42 CO 0.00 0.00 0.00 -0.46 1.18 0.00 0.00 177.13 177.85 2kpq s TRP 43 N -0.24 3.33 -0.09 -0.32 -0.11 -1.24 -4.66 118.94 115.62 2kpq s TRP 43 Ca 0.33 -1.77 -0.00 0.00 1.22 0.00 0.00 56.10 55.89 2kpq s TRP 43 Cb 0.07 -2.51 0.07 0.00 -1.50 0.00 0.00 33.47 29.60 2kpq s TRP 43 CO -0.18 -0.82 1.81 -0.35 -4.62 0.00 0.00 176.95 172.80 2kpq n PRO 44 N 4.73 1.22 -1.71 5.86 -0.04 -1.26 -4.81 135.00 138.98 2kpq n PRO 44 Ca -0.10 -0.44 -0.01 0.00 -0.04 0.00 0.00 63.50 62.91 2kpq n PRO 44 Cb 0.43 -1.17 0.00 0.00 -0.04 0.00 0.00 33.50 32.72 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 0.97 -0.39 -2.61 0.55 0.00 -1.26 -5.01 120.51 112.76 2kpq n ALA 45 Ca 0.09 -0.17 0.00 0.00 0.00 0.00 0.00 53.44 53.35 2kpq n ALA 45 Cb 0.55 0.11 0.00 0.00 0.00 0.00 0.00 19.45 20.11 2kpq n ALA 45 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2kpq n ARG 46 N -0.11 0.00 0.00 0.00 1.74 -1.26 -5.03 116.66 112.01 2kpq n ARG 46 Ca -0.01 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.07 2kpq n ARG 46 Cb 0.09 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.53 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 5.00 2.09 5.28 -0.13 0.00 -1.26 -4.59 105.19 111.58 2kpq n GLY 47 Ca 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.49 2kpq n GLY 47 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kpq n ASP 48 N 0.00 0.00 -0.17 1.61 2.03 -1.26 -2.20 116.55 116.56 2kpq n ASP 48 Ca 0.00 0.00 -0.09 0.00 0.52 0.00 0.00 54.79 55.22 2kpq n ASP 48 Cb 0.00 0.00 0.01 0.00 -0.72 0.00 0.00 41.12 40.41 2kpq n ASP 48 CO 0.00 0.00 0.00 0.03 -1.92 0.00 0.00 177.20 175.31 2kpq h ARG 49 N 0.00 0.76 -0.15 -0.67 3.08 -1.99 -1.57 114.38 113.83 2kpq h ARG 49 Ca 0.00 -0.16 -0.06 0.00 0.07 0.00 0.00 59.98 59.83 2kpq h ARG 49 Cb 0.00 -0.11 -0.01 0.00 0.08 0.00 0.00 29.97 29.93 2kpq h ARG 49 CO 0.00 0.71 -0.16 0.00 -1.07 0.00 0.00 179.97 179.45 2kpq h ALA 50 N 1.01 1.45 -0.08 0.04 0.00 -1.81 0.57 119.26 120.44 2kpq h ALA 50 Ca 0.16 -0.23 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 2kpq h ALA 50 Cb 0.27 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 2kpq h ALA 50 CO -0.00 0.38 -0.13 1.25 0.00 0.00 0.00 179.25 180.75 2kpq h HIS 51 N 0.23 0.29 -0.63 0.00 -0.00 -1.63 -0.98 115.15 112.43 2kpq h HIS 51 Ca 0.04 -0.10 -0.08 0.00 -0.00 0.00 0.00 60.37 60.24 2kpq h HIS 51 Cb 0.43 -0.06 -0.03 0.00 -0.00 0.00 0.00 27.41 27.76 2kpq h HIS 51 CO 0.01 0.72 0.08 0.93 -0.00 0.00 0.00 177.93 179.67 2kpq h GLU 52 N -0.23 1.05 -0.12 5.26 4.39 -1.08 -1.98 114.58 121.87 2kpq h GLU 52 Ca 0.01 -0.28 0.01 0.00 0.34 0.00 0.00 59.36 59.43 2kpq h GLU 52 Cb 0.69 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 29.21 2kpq h GLU 52 CO 0.03 0.97 0.06 0.37 -1.16 0.00 0.00 179.01 179.28 2kpq h GLN 53 N 0.98 0.13 -0.85 2.33 4.15 -0.87 -0.61 115.11 120.37 2kpq h GLN 53 Ca 0.19 -0.01 0.05 0.00 0.77 0.00 0.00 58.65 59.65 2kpq h GLN 53 Cb 0.45 -0.03 -0.06 0.00 0.21 0.00 0.00 27.48 28.05 2kpq h GLN 53 CO 0.02 0.08 0.53 0.00 -1.93 0.00 0.00 178.83 177.53 2kpq h ALA 54 N 1.06 1.15 -0.46 3.38 0.00 -0.94 0.26 119.26 123.70 2kpq h ALA 54 Ca 0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.90 2kpq h ALA 54 Cb 0.00 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 2kpq h ALA 54 CO -0.03 0.31 0.14 -0.07 0.00 0.00 0.00 179.25 179.61 2kpq h LEU 55 N 1.00 0.68 -0.75 0.00 3.38 -1.12 -2.43 115.31 116.07 2kpq h LEU 55 Ca 0.36 -0.21 -0.06 0.00 0.09 0.00 0.00 57.88 58.06 2kpq h LEU 55 Cb 0.11 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.65 2kpq h LEU 55 CO -0.15 0.71 0.22 -0.09 0.09 0.00 0.00 178.44 179.22 2kpq h ARG 56 N 0.62 1.17 -0.20 1.13 2.43 -0.15 0.55 114.38 119.92 2kpq h ARG 56 Ca 0.15 -0.26 0.04 0.00 -0.81 0.00 0.00 59.98 59.10 2kpq h ARG 56 Cb 0.27 -0.17 -0.04 0.00 -0.42 0.00 0.00 29.97 29.62 2kpq h ARG 56 CO -0.00 1.00 -0.04 -0.07 -1.51 0.00 0.00 179.97 179.35 2kpq h LEU 57 N 1.12 -0.16 -0.57 3.80 3.38 -0.35 0.22 115.31 122.75 2kpq h LEU 57 Ca 0.24 0.06 -0.08 0.00 0.09 0.00 0.00 57.88 58.19 2kpq h LEU 57 Cb 0.32 0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.16 2kpq h LEU 57 CO -0.01 -0.05 0.06 0.00 0.09 0.00 0.00 178.44 178.54 2kpq h ARG 59 N 0.86 0.32 0.00 0.00 2.43 -0.39 -1.10 114.38 116.50 2kpq h ARG 59 Ca 0.17 -0.04 -0.09 0.00 -0.81 0.00 0.00 59.98 59.22 2kpq h ARG 59 Cb 0.46 -0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 29.93 2kpq h ARG 59 CO 0.02 0.29 -0.41 0.00 -1.51 0.00 0.00 179.97 178.35 2kpq h ALA 60 N 1.02 1.12 -0.20 2.80 0.00 -0.51 -2.15 119.26 121.34 2kpq h ALA 60 Ca 0.08 -0.37 -0.15 0.00 0.00 0.00 0.00 54.91 54.47 2kpq h ALA 60 Cb 0.06 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 2kpq h ALA 60 CO -0.01 0.51 -0.51 0.77 0.00 0.00 0.00 179.25 180.00 2kpq h SER 61 N 0.00 0.61 0.56 0.00 0.02 -0.87 -1.44 113.55 112.43 2kpq h SER 61 Ca -0.00 -0.31 -0.07 0.00 -0.84 0.00 0.00 61.79 60.56 2kpq h SER 61 Cb 0.83 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 63.19 2kpq h SER 61 CO 0.05 1.01 -0.34 -0.07 -1.14 0.00 0.00 176.83 176.35 2kpq h LEU 62 N 0.43 0.00 -0.62 5.07 3.38 -0.82 -2.28 115.31 120.48 2kpq h LEU 62 Ca 0.02 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.84 2kpq h LEU 62 Cb 1.04 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.78 2kpq h LEU 62 CO 0.10 0.34 -0.62 0.24 0.09 0.00 0.00 178.44 178.59 2kpq h MET 63 N 0.00 0.27 0.00 1.13 2.86 -1.06 -3.46 114.93 114.67 2kpq h MET 63 Ca -0.00 -0.19 0.00 0.00 -2.06 0.00 0.00 59.70 57.45 2kpq h MET 63 Cb 0.71 0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.40 2kpq h MET 63 CO 0.04 0.80 0.00 0.41 1.06 0.00 0.00 176.91 179.22 2kpq n GLY 64 N 0.30 1.22 0.05 8.32 0.00 -0.65 -5.00 105.19 109.43 2kpq n GLY 64 Ca -0.03 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.03 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 0.16 -4.51 1.61 8.00 -0.63 -4.83 116.55 116.35 2kpq n ASP 65 Ca 0.00 0.07 -0.39 0.00 0.71 0.00 0.00 54.79 55.18 2kpq n ASP 65 Cb 0.00 1.38 -0.11 0.00 -0.02 0.00 0.00 41.12 42.37 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 -3.14 5.01 -1.29 2.53 1.01 -1.20 -4.98 120.40 118.33 2kpq s VAL 66 Ca -0.07 -0.19 -0.13 0.00 0.00 0.00 0.00 61.98 61.59 2kpq s VAL 66 Cb 0.11 -3.51 -0.05 0.00 0.00 0.00 0.00 36.38 32.93 2kpq s VAL 66 CO 0.87 0.10 2.36 0.00 0.00 0.00 0.00 175.10 178.43 2kpq n ALA 67 N 5.04 5.58 -0.75 5.51 0.00 -1.26 -4.65 120.51 129.98 2kpq n ALA 67 Ca -0.14 -3.38 0.00 0.00 0.00 0.00 0.00 53.44 49.92 2kpq n ALA 67 Cb 0.50 -3.43 0.00 0.00 0.00 0.00 0.00 19.45 16.52 2kpq n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2kpq n GLY 68 N 3.98 0.79 0.24 0.00 0.00 -1.26 -3.58 105.19 105.35 2kpq n GLY 68 Ca 0.58 0.57 0.10 0.00 0.00 0.00 0.00 46.02 47.27 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 -0.88 1.61 4.81 -1.94 -1.89 114.58 116.30 2kpq h GLU 69 Ca 0.00 0.00 0.02 0.00 -0.13 0.00 0.00 59.36 59.25 2kpq h GLU 69 Cb 0.00 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.33 2kpq h GLU 69 CO 0.00 0.20 0.57 0.82 -0.73 0.00 0.00 179.01 179.87 2kpq h ILE 70 N 0.00 1.19 -0.17 2.32 2.04 -1.92 0.56 117.51 121.54 2kpq h ILE 70 Ca -0.00 -0.39 -0.18 0.00 1.00 0.00 0.00 64.86 65.29 2kpq h ILE 70 Cb 0.50 -0.06 -0.00 0.00 -0.74 0.00 0.00 36.82 36.52 2kpq h ILE 70 CO 0.03 0.21 -0.63 0.00 0.00 0.00 0.00 178.15 177.76 2kpq h ALA 71 N 1.34 0.59 -0.24 1.87 0.00 -1.66 -2.43 119.26 118.73 2kpq h ALA 71 Ca 0.33 -0.55 0.02 0.00 0.00 0.00 0.00 54.91 54.72 2kpq h ALA 71 Cb -0.07 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 2kpq h ALA 71 CO -0.09 0.71 0.10 -0.09 0.00 0.00 0.00 179.25 179.87 2kpq h ARG 72 N 0.43 0.21 -0.40 0.00 2.43 -0.96 0.22 114.38 116.32 2kpq h ARG 72 Ca -0.01 -0.01 -0.06 0.00 -0.81 0.00 0.00 59.98 59.09 2kpq h ARG 72 Cb 1.20 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 30.68 2kpq h ARG 72 CO 0.12 0.14 0.01 1.15 -1.51 0.00 0.00 179.97 179.88 2kpq h THR 73 N 0.21 1.26 -0.26 0.20 2.02 -0.90 -2.62 112.91 112.82 2kpq h THR 73 Ca 0.10 -0.98 -0.13 0.00 0.77 0.00 0.00 66.41 66.17 2kpq h THR 73 Cb 0.05 1.12 -0.01 0.00 -1.74 0.00 0.00 68.15 67.57 2kpq h THR 73 CO -0.09 0.33 -0.37 0.00 0.37 0.00 0.00 175.52 175.76 2kpq h ALA 74 N 0.89 0.87 -0.12 6.16 0.00 -1.22 -1.20 119.26 124.64 2kpq h ALA 74 Ca 0.11 -0.42 0.02 0.00 0.00 0.00 0.00 54.91 54.62 2kpq h ALA 74 Cb 0.46 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 2kpq h ALA 74 CO 0.02 0.64 -0.02 0.35 0.00 0.00 0.00 179.25 180.24 2kpq h PHE 75 N 0.49 -0.04 -0.67 0.00 3.04 -0.44 -0.14 116.94 119.19 2kpq h PHE 75 Ca 0.05 0.01 -0.05 0.00 3.98 0.00 0.00 57.97 61.96 2kpq h PHE 75 Cb 0.86 0.03 -0.03 0.00 2.56 0.00 0.00 35.95 39.38 2kpq h PHE 75 CO 0.04 -0.03 0.23 0.28 -2.02 0.00 0.00 178.31 176.80 2kpq h VAL 76 N 0.02 1.25 -0.64 1.41 2.07 -1.34 -1.97 116.25 117.05 2kpq h VAL 76 Ca 0.06 -0.82 0.03 0.00 0.82 0.00 0.00 66.70 66.79 2kpq h VAL 76 Cb 0.08 0.53 -0.04 0.00 -1.52 0.00 0.00 31.29 30.33 2kpq h VAL 76 CO -0.11 0.32 0.38 0.00 0.02 0.00 0.00 177.57 178.19 2kpq h ALA 77 N 1.10 0.83 -0.19 1.67 0.00 -0.71 -1.55 119.26 120.41 2kpq h ALA 77 Ca 0.22 -0.01 -0.11 0.00 0.00 0.00 0.00 54.91 55.01 2kpq h ALA 77 Cb 0.26 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 2kpq h ALA 77 CO -0.01 0.12 -0.36 0.00 0.00 0.00 0.00 179.25 179.00 2kpq h ALA 78 N 1.29 1.04 0.00 0.00 0.00 -0.87 -2.92 119.26 117.79 2kpq h ALA 78 Ca 0.26 -0.40 0.00 0.00 0.00 0.00 0.00 54.91 54.77 2kpq h ALA 78 Cb 0.05 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.74 2kpq h ALA 78 CO -0.12 0.59 0.00 0.43 0.00 0.00 0.00 179.25 180.16 2kpq n SER 79 N -4.06 0.00 0.16 0.00 7.64 -0.66 -3.20 113.62 113.50 2kpq n SER 79 Ca -0.01 0.49 0.03 0.00 1.01 0.00 0.00 58.87 60.39 2kpq n SER 79 Cb 0.47 -0.50 0.42 0.00 -1.01 0.00 0.00 64.21 63.58 2kpq n SER 79 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 2kpq h ARG 80 N 0.00 0.13 0.00 1.43 3.08 -1.14 -1.77 114.38 116.11 2kpq h ARG 80 Ca 0.00 -0.03 -0.04 0.00 0.07 0.00 0.00 59.98 59.97 2kpq h ARG 80 Cb 0.41 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.44 2kpq h ARG 80 CO 0.00 0.32 -0.21 0.37 -1.07 0.00 0.00 179.97 179.38 2kpq h GLN 81 N 0.12 0.00 0.00 0.04 4.15 -1.75 -1.29 115.11 116.39 2kpq h GLN 81 Ca 0.02 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.44 2kpq h GLN 81 Cb 0.41 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.10 2kpq h GLN 81 CO 0.03 0.21 0.00 0.00 -1.93 0.00 0.00 178.83 177.14 2kpq h ALA 82 N 1.79 1.00 -4.42 3.38 0.00 -1.53 -3.46 119.26 116.02 2kpq h ALA 82 Ca -0.00 0.00 -0.35 0.00 0.00 0.00 0.00 54.91 54.56 2kpq h ALA 82 Cb 0.53 0.00 0.08 0.00 0.00 0.00 0.00 17.79 18.41 2kpq h ALA 82 CO 0.03 0.00 -0.55 0.72 0.00 0.00 0.00 179.25 179.45 2kpq n HIS 83 N -2.45 -2.02 -3.33 0.00 8.25 -0.49 -4.97 115.22 110.20 2kpq n HIS 83 Ca 0.03 0.63 -0.13 0.00 -0.26 0.00 0.00 57.72 57.98 2kpq n HIS 83 Cb 0.30 -4.21 -0.07 0.00 1.12 0.00 0.00 29.99 27.14 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 1.74 2.23 0.31 0.00 1.43 -1.26 -4.53 118.68 118.59 2kpq s LEU 85 Ca 0.15 -1.65 0.16 0.00 -1.03 0.00 0.00 54.13 51.76 2kpq s LEU 85 Cb -0.13 -0.58 0.30 0.00 0.03 0.00 0.00 46.19 45.81 2kpq s LEU 85 CO -0.11 -0.86 1.55 0.24 0.23 0.00 0.00 176.35 177.40 2kpq h MET 86 N 1.47 0.00 -6.11 1.70 2.86 -1.93 -3.41 114.93 109.51 2kpq h MET 86 Ca -0.42 0.00 -0.51 0.00 -2.06 0.00 0.00 59.70 56.71 2kpq h MET 86 Cb 1.30 0.00 -0.06 0.00 0.06 0.00 0.00 31.60 32.91 2kpq h MET 86 CO 0.70 0.48 1.21 -1.21 1.06 0.00 0.00 176.91 179.16 2kpq s GLU 87 N -3.20 2.88 0.00 1.72 2.02 -1.26 -4.97 118.70 115.89 2kpq s GLU 87 Ca 0.02 0.16 0.00 0.00 0.02 0.00 0.00 54.97 55.18 2kpq s GLU 87 Cb 0.09 -4.39 0.00 0.00 0.10 0.00 0.00 34.13 29.93 2kpq s GLU 87 CO 0.73 -2.53 0.00 -0.40 0.02 0.00 0.00 175.26 173.08 2kpq n ASP 88 N 11.38 0.00 -4.22 -0.19 5.75 -1.26 -4.89 116.55 123.12 2kpq n ASP 88 Ca 0.15 -0.24 -0.37 0.00 -0.01 0.00 0.00 54.79 54.32 2kpq n ASP 88 Cb 0.51 0.00 -0.04 0.00 -1.03 0.00 0.00 41.12 40.56 2kpq n ASP 88 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 2kpq n LYS 89 N -0.24 2.12 -3.18 0.11 5.02 -1.26 -4.57 118.16 116.17 2kpq n LYS 89 Ca 0.00 -2.52 -0.23 0.00 -2.02 0.00 0.00 58.31 53.54 2kpq n LYS 89 Cb 0.00 -3.41 -0.06 0.00 -0.02 0.00 0.00 35.03 31.54 2kpq n LYS 89 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2kpq n ALA 90 N 10.11 2.25 -3.00 7.82 0.00 -1.26 -5.08 120.51 131.35 2kpq n ALA 90 Ca 0.48 -3.34 -0.44 0.00 0.00 0.00 0.00 53.44 50.14 2kpq n ALA 90 Cb 0.44 -0.84 -0.03 0.00 0.00 0.00 0.00 19.45 19.01 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 -1.32 3.28 -0.38 0.00 2.02 -1.26 -4.96 118.70 116.08 2kpq s GLU 91 Ca 0.36 -1.42 0.03 0.00 0.02 0.00 0.00 54.97 53.96 2kpq s GLU 91 Cb 0.20 -4.48 0.11 0.00 0.10 0.00 0.00 34.13 30.06 2kpq s GLU 91 CO -0.11 -1.67 0.11 0.00 0.02 0.00 0.00 175.26 173.61 2kpq s ALA 92 N 2.87 2.73 0.03 5.21 0.00 -1.26 -5.01 121.76 126.33 2kpq s ALA 92 Ca 0.22 -2.56 -0.28 0.00 0.00 0.00 0.00 51.96 49.34 2kpq s ALA 92 Cb -0.15 -1.95 -0.16 0.00 0.00 0.00 0.00 23.12 20.87 2kpq s ALA 92 CO 0.01 -1.77 1.24 -1.00 0.00 0.00 0.00 175.76 174.23 2kpq h PRO 93 N 7.41 -0.99 -6.84 0.00 0.13 -2.07 -3.46 132.00 126.19 2kpq h PRO 93 Ca -0.06 0.07 -0.45 0.00 -0.87 0.00 0.00 66.00 64.69 2kpq h PRO 93 Cb 0.99 0.22 0.05 0.00 0.13 0.00 0.00 31.00 32.39 2kpq h PRO 93 CO 0.54 -0.66 -0.03 0.54 -0.23 0.00 0.00 178.00 178.16 2kpq s ASN 94 N -4.13 5.01 -0.26 1.44 4.22 -1.26 -5.08 114.94 114.88 2kpq s ASN 94 Ca -0.15 -0.30 -0.12 0.00 -2.14 0.00 0.00 52.86 50.15 2kpq s ASN 94 Cb 0.01 -0.40 -0.05 0.00 1.28 0.00 0.00 41.25 42.10 2kpq s ASN 94 CO 0.45 -1.35 0.22 0.42 -2.04 0.00 0.00 177.10 174.80 2kpq s THR 95 N -2.81 5.30 0.05 0.54 -4.23 -1.26 -5.08 115.64 108.15 2kpq s THR 95 Ca 0.60 0.27 0.04 0.00 -1.18 0.00 0.00 61.69 61.42 2kpq s THR 95 Cb -0.08 -3.56 -0.04 0.00 1.34 0.00 0.00 72.50 70.17 2kpq s THR 95 CO 0.40 0.27 -0.02 -0.63 -0.54 0.00 0.00 174.62 174.10 2kpq s ILE 96 N 1.51 3.92 -1.35 2.99 1.09 -1.26 -5.00 121.20 123.10 2kpq s ILE 96 Ca 0.09 -0.87 0.00 0.00 -1.10 0.00 0.00 60.65 58.77 2kpq s ILE 96 Cb -0.15 -2.80 0.00 0.00 -1.06 0.00 0.00 42.46 38.45 2kpq s ILE 96 CO 0.08 0.24 0.40 0.00 -0.10 0.00 0.00 174.94 175.56 2kpq n ALA 97 N 0.99 1.95 0.94 9.38 0.00 -1.26 -3.16 120.51 129.36 2kpq n ALA 97 Ca -0.13 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.35 2kpq n ALA 97 Cb 0.52 -1.00 0.13 0.00 0.00 0.00 0.00 19.45 19.10 2kpq n ALA 97 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 2kpq n SER 98 N -0.04 1.77 -4.57 0.00 3.41 -1.26 -4.89 113.62 108.04 2kpq n SER 98 Ca 0.00 -2.07 -0.45 0.00 -0.26 0.00 0.00 58.87 56.09 2kpq n SER 98 Cb 0.10 -0.27 -0.04 0.00 -0.26 0.00 0.00 64.21 63.74 2kpq n SER 98 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2kpq n GLY 99 N 0.81 0.96 0.00 5.00 0.00 -1.19 -5.29 105.19 105.48 2kpq n GLY 99 Ca 0.10 0.82 0.00 0.00 0.00 0.00 0.00 46.02 46.94 2kpq n GLY 99 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06