#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 0.67 -0.03 0.03 4.71 -1.26 -4.31 120.64 120.45 2kpq n GLU 2 Ca 0.00 0.06 -0.16 0.00 -0.01 0.00 0.00 57.16 57.06 2kpq n GLU 2 Cb 0.00 -1.61 -0.08 0.00 -1.01 0.00 0.00 31.44 28.73 2kpq n GLU 2 CO 0.00 0.00 0.00 0.28 0.09 0.00 0.00 177.13 177.50 2kpq h VAL 3 N 0.00 1.37 -4.88 2.62 2.07 -2.15 -3.49 116.25 111.80 2kpq h VAL 3 Ca -0.39 -1.77 0.00 0.00 0.82 0.00 0.00 66.70 65.36 2kpq h VAL 3 Cb 1.99 2.18 0.00 0.00 -1.52 0.00 0.00 31.29 33.93 2kpq h VAL 3 CO 0.04 0.53 -0.50 1.67 0.02 0.00 0.00 177.57 179.33 2kpq n GLN 4 N -4.28 -2.18 -3.43 1.57 7.27 -1.26 -5.04 117.38 110.02 2kpq n GLN 4 Ca -0.08 1.97 -0.25 0.00 0.07 0.00 0.00 57.00 58.72 2kpq n GLN 4 Cb 0.57 -4.93 -0.02 0.00 2.41 0.00 0.00 30.24 28.27 2kpq n GLN 4 CO 0.00 0.00 0.00 -1.54 0.07 0.00 0.00 177.06 175.59 2kpq s SER 5 N -2.15 6.33 0.10 1.69 1.04 -1.26 -5.11 113.70 114.34 2kpq s SER 5 Ca 0.17 0.47 0.10 0.00 0.48 0.00 0.00 55.95 57.17 2kpq s SER 5 Cb -0.05 -2.04 -0.04 0.00 0.10 0.00 0.00 66.02 63.99 2kpq s SER 5 CO 0.64 -0.24 -0.23 -0.04 0.98 0.00 0.00 173.24 174.35 2kpq s MET 6 N -4.06 1.66 -0.32 4.02 -1.94 -1.26 -5.11 119.30 112.30 2kpq s MET 6 Ca 0.40 -1.21 -0.05 0.00 -1.71 0.00 0.00 55.69 53.12 2kpq s MET 6 Cb -0.10 -2.01 0.04 0.00 2.01 0.00 0.00 34.83 34.77 2kpq s MET 6 CO 0.34 0.48 0.06 -1.17 -0.01 0.00 0.00 175.02 174.73 2kpq s LEU 7 N -1.86 4.07 -0.16 -0.03 2.96 -1.26 -5.09 118.68 117.31 2kpq s LEU 7 Ca 0.15 -1.08 -0.14 0.00 -0.22 0.00 0.00 54.13 52.83 2kpq s LEU 7 Cb -0.10 -1.82 -0.04 0.00 0.50 0.00 0.00 46.19 44.72 2kpq s LEU 7 CO 0.06 -0.28 0.32 -0.76 -1.32 0.00 0.00 176.35 174.38 2kpq s LEU 8 N 1.38 4.23 0.08 -0.68 2.01 -1.26 -5.06 118.68 119.38 2kpq s LEU 8 Ca -0.02 0.53 -0.30 0.00 0.01 0.00 0.00 54.13 54.35 2kpq s LEU 8 Cb -0.19 -2.42 -0.05 0.00 0.01 0.00 0.00 46.19 43.54 2kpq s LEU 8 CO 0.01 0.06 1.07 0.20 1.01 0.00 0.00 176.35 178.70 2kpq s ASN 9 N 0.59 7.28 -0.86 2.29 0.01 -1.26 -4.95 114.94 118.04 2kpq s ASN 9 Ca 0.17 1.88 -0.25 0.00 -0.71 0.00 0.00 52.86 53.96 2kpq s ASN 9 Cb -0.13 -2.58 -0.00 0.00 0.41 0.00 0.00 41.25 38.94 2kpq s ASN 9 CO 0.05 -0.28 1.69 -0.62 -1.51 0.00 0.00 177.10 176.43 2kpq s ASP 10 N 0.60 5.72 -0.33 -1.22 2.15 -1.26 -4.68 116.67 117.64 2kpq s ASP 10 Ca 0.52 -0.69 -0.29 0.00 0.43 0.00 0.00 52.55 52.53 2kpq s ASP 10 Cb -0.26 -2.56 0.02 0.00 -0.30 0.00 0.00 42.92 39.82 2kpq s ASP 10 CO 0.30 -2.18 1.06 -0.69 -0.17 0.00 0.00 175.17 173.49 2kpq s VAL 11 N 7.74 4.50 0.39 1.11 1.01 -1.26 -4.90 120.40 128.99 2kpq s VAL 11 Ca 0.57 1.64 -0.11 0.00 0.00 0.00 0.00 61.98 64.09 2kpq s VAL 11 Cb -0.06 -4.42 -0.07 0.00 0.00 0.00 0.00 36.38 31.84 2kpq s VAL 11 CO 0.03 -0.52 0.75 -0.54 0.00 0.00 0.00 175.10 174.82 2kpq s LYS 12 N 3.68 3.80 0.47 2.72 1.02 -1.26 -1.15 119.74 129.01 2kpq s LYS 12 Ca 0.45 0.47 -0.20 0.00 0.02 0.00 0.00 55.97 56.71 2kpq s LYS 12 Cb -0.12 -2.41 -0.09 0.00 -0.52 0.00 0.00 37.83 34.69 2kpq s LYS 12 CO 0.17 0.00 0.99 -1.58 -0.92 0.00 0.00 175.35 174.01 2kpq s TRP 13 N -2.30 3.20 -0.07 3.18 0.51 -0.29 -4.86 118.94 118.31 2kpq s TRP 13 Ca 0.51 1.57 0.02 0.00 -2.12 0.00 0.00 56.10 56.08 2kpq s TRP 13 Cb -0.10 -2.93 -0.25 0.00 -0.81 0.00 0.00 33.47 29.38 2kpq s TRP 13 CO 0.29 -0.47 0.56 1.49 -0.51 0.00 0.00 176.95 178.32 2kpq h GLU 14 N 1.54 0.15 -4.56 4.98 4.81 -1.90 -3.41 114.58 116.19 2kpq h GLU 14 Ca -0.49 -0.26 -0.66 0.00 -0.13 0.00 0.00 59.36 57.83 2kpq h GLU 14 Cb 1.20 0.10 -0.40 0.00 0.63 0.00 0.00 28.75 30.27 2kpq h GLU 14 CO 0.60 0.89 -0.71 0.15 -0.73 0.00 0.00 179.01 179.22 2kpq s LYS 15 N -2.58 1.54 0.55 1.92 1.02 -1.26 -5.11 119.74 115.82 2kpq s LYS 15 Ca -0.13 -1.95 -0.21 0.00 0.02 0.00 0.00 55.97 53.70 2kpq s LYS 15 Cb 0.07 -3.23 -0.05 0.00 -0.52 0.00 0.00 37.83 34.10 2kpq s LYS 15 CO 0.80 -0.96 1.25 -2.30 -0.92 0.00 0.00 175.35 173.23 2kpq n PRO 16 N 4.14 1.47 -3.79 -1.68 -0.02 -1.26 -4.97 135.00 128.89 2kpq n PRO 16 Ca 0.04 0.54 -0.35 0.00 -2.02 0.00 0.00 63.50 61.71 2kpq n PRO 16 Cb 0.41 -2.45 -0.08 0.00 -0.02 0.00 0.00 33.50 31.36 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 -1.33 5.31 -0.37 -1.45 1.01 -1.21 -4.92 120.40 117.44 2kpq s VAL 17 Ca 0.73 0.15 -0.06 0.00 0.00 0.00 0.00 61.98 62.80 2kpq s VAL 17 Cb -0.43 -3.41 0.06 0.00 0.00 0.00 0.00 36.38 32.60 2kpq s VAL 17 CO 0.49 0.46 0.16 -0.89 0.00 0.00 0.00 175.10 175.31 2kpq s THR 18 N 0.26 3.76 -0.37 3.92 2.01 -1.26 0.11 115.64 124.07 2kpq s THR 18 Ca 0.08 -1.38 -0.22 0.00 0.31 0.00 0.00 61.69 60.48 2kpq s THR 18 Cb -0.11 -3.25 0.01 0.00 0.01 0.00 0.00 72.50 69.15 2kpq s THR 18 CO -0.01 -0.35 0.72 -0.51 -0.69 0.00 0.00 174.62 173.78 2kpq s ILE 19 N 1.35 4.80 -0.73 1.82 1.10 0.16 -4.74 121.20 124.96 2kpq s ILE 19 Ca 0.01 0.71 -0.24 0.00 -0.51 0.00 0.00 60.65 60.61 2kpq s ILE 19 Cb -0.21 -4.16 0.05 0.00 0.15 0.00 0.00 42.46 38.29 2kpq s ILE 19 CO 0.01 -0.41 1.15 -0.55 -2.11 0.00 0.00 174.94 173.04 2kpq s SER 20 N 1.84 6.21 -0.02 4.50 0.15 -1.26 -0.65 113.70 124.46 2kpq s SER 20 Ca 0.28 -0.81 -0.28 0.00 0.70 0.00 0.00 55.95 55.84 2kpq s SER 20 Cb -0.14 -2.49 -0.03 0.00 -1.71 0.00 0.00 66.02 61.65 2kpq s SER 20 CO 0.16 -1.62 0.88 -0.76 1.20 0.00 0.00 173.24 173.10 2kpq s LEU 21 N 4.85 4.36 0.18 3.45 1.43 -1.03 -4.80 118.68 127.12 2kpq s LEU 21 Ca 0.30 1.49 -0.23 0.00 -1.03 0.00 0.00 54.13 54.67 2kpq s LEU 21 Cb -0.11 -3.39 0.10 0.00 0.03 0.00 0.00 46.19 42.82 2kpq s LEU 21 CO 0.10 -0.20 1.57 -0.61 0.23 0.00 0.00 176.35 177.45 2kpq h GLN 22 N 6.72 -0.16 -0.02 1.70 4.15 -1.94 0.27 115.11 125.83 2kpq h GLN 22 Ca -0.41 0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.02 2kpq h GLN 22 Cb 1.21 0.04 0.00 0.00 0.21 0.00 0.00 27.48 28.94 2kpq h GLN 22 CO 0.75 -0.11 0.00 0.09 -1.93 0.00 0.00 178.83 177.63 2kpq n ASN 23 N -5.42 1.50 -0.71 -0.69 4.13 -1.26 -4.54 115.26 108.27 2kpq n ASN 23 Ca 0.04 -1.29 0.11 0.00 1.68 0.00 0.00 54.58 55.12 2kpq n ASN 23 Cb 0.36 -0.01 0.05 0.00 -1.54 0.00 0.00 39.78 38.63 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 0.22 0.47 0.43 7.41 0.00 -0.98 -5.08 105.19 107.66 2kpq n GLY 24 Ca 0.03 -0.64 0.00 0.00 0.00 0.00 0.00 46.02 45.41 2kpq n GLY 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2kpq n ALA 25 N 0.65 -0.90 -1.72 4.61 0.00 0.05 -4.73 120.51 118.46 2kpq n ALA 25 Ca 0.11 0.14 -0.39 0.00 0.00 0.00 0.00 53.44 53.30 2kpq n ALA 25 Cb 0.52 -0.74 -0.03 0.00 0.00 0.00 0.00 19.45 19.19 2kpq n ALA 25 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 2kpq s PRO 26 N -4.32 2.61 -0.13 0.00 0.02 -1.25 -2.47 135.00 129.46 2kpq s PRO 26 Ca 0.00 1.42 -0.08 0.00 0.02 0.00 0.00 61.00 62.36 2kpq s PRO 26 Cb 0.00 -4.45 -0.04 0.00 0.02 0.00 0.00 34.50 30.03 2kpq s PRO 26 CO 0.00 -2.71 0.14 1.03 -0.33 0.00 0.00 177.00 175.13 2kpq s ARG 27 N 7.23 3.60 -0.23 5.54 0.52 0.17 -4.81 118.95 130.97 2kpq s ARG 27 Ca 0.90 -0.14 -0.14 0.00 -0.52 0.00 0.00 55.73 55.83 2kpq s ARG 27 Cb -0.21 -3.24 -0.04 0.00 0.52 0.00 0.00 34.95 31.98 2kpq s ARG 27 CO 0.28 0.68 0.34 0.42 0.02 0.00 0.00 175.30 177.04 2kpq s ILE 28 N -0.75 5.23 -0.28 1.52 1.01 -1.26 -0.66 121.20 126.01 2kpq s ILE 28 Ca 0.14 0.54 -0.21 0.00 0.00 0.00 0.00 60.65 61.11 2kpq s ILE 28 Cb -0.12 -3.67 -0.01 0.00 0.01 0.00 0.00 42.46 38.67 2kpq s ILE 28 CO 0.03 0.24 0.69 -0.36 0.00 0.00 0.00 174.94 175.54 2kpq s PHE 29 N 1.53 3.25 0.01 3.97 0.08 0.12 -4.92 117.98 122.01 2kpq s PHE 29 Ca 0.15 0.80 -0.11 0.00 0.12 0.00 0.00 56.93 57.89 2kpq s PHE 29 Cb -0.15 -2.98 -0.32 0.00 -0.57 0.00 0.00 43.02 39.00 2kpq s PHE 29 CO 0.08 -0.42 0.89 -0.91 -0.10 0.00 0.00 175.22 174.76 2kpq h ASN 30 N 7.98 0.67 -3.64 1.36 2.35 -1.96 -3.20 115.58 119.13 2kpq h ASN 30 Ca -0.26 -0.82 -0.50 0.00 -0.55 0.00 0.00 56.30 54.17 2kpq h ASN 30 Cb 1.11 -0.22 -0.18 0.00 0.05 0.00 0.00 38.32 39.08 2kpq h ASN 30 CO 0.82 1.67 -0.78 -0.83 -1.65 0.00 0.00 177.43 176.65 2kpq s GLY 31 N -4.82 1.34 0.37 2.83 0.00 -1.26 -1.13 107.32 104.64 2kpq s GLY 31 Ca -0.11 -1.45 0.11 0.00 0.00 0.00 0.00 44.72 43.27 2kpq s GLY 31 CO 0.90 -1.51 1.85 -2.08 0.00 0.00 0.00 173.10 172.26 2kpq h VAL 32 N 3.30 1.24 -0.33 1.40 2.07 -1.47 -1.77 116.25 120.68 2kpq h VAL 32 Ca -0.42 -1.11 -0.11 0.00 0.82 0.00 0.00 66.70 65.88 2kpq h VAL 32 Cb 1.20 1.52 -0.01 0.00 -1.52 0.00 0.00 31.29 32.48 2kpq h VAL 32 CO 0.51 0.33 -0.25 0.22 0.02 0.00 0.00 177.57 178.39 2kpq h TYR 33 N 0.09 0.75 -0.56 1.57 3.20 -1.87 0.67 116.97 120.82 2kpq h TYR 33 Ca 0.01 -0.17 -0.06 0.00 3.14 0.00 0.00 58.73 61.65 2kpq h TYR 33 Cb 0.57 -0.18 -0.02 0.00 1.54 0.00 0.00 36.73 38.64 2kpq h TYR 33 CO 0.00 0.85 0.10 1.49 -1.64 0.00 0.00 178.16 178.96 2kpq h GLU 34 N 0.58 0.89 -0.12 1.82 4.81 -1.73 0.30 114.58 121.13 2kpq h GLU 34 Ca 0.08 -0.21 -0.04 0.00 -0.13 0.00 0.00 59.36 59.06 2kpq h GLU 34 Cb 0.73 -0.12 -0.00 0.00 0.63 0.00 0.00 28.75 29.99 2kpq h GLU 34 CO 0.06 0.82 -0.10 0.00 -0.73 0.00 0.00 179.01 179.06 2kpq h ALA 35 N 1.26 0.17 -0.82 2.92 0.00 -1.05 -2.03 119.26 119.71 2kpq h ALA 35 Ca 0.18 -0.29 0.09 0.00 0.00 0.00 0.00 54.91 54.88 2kpq h ALA 35 Cb 0.36 -0.04 -0.07 0.00 0.00 0.00 0.00 17.79 18.04 2kpq h ALA 35 CO 0.01 -0.00 0.47 0.35 0.00 0.00 0.00 179.25 180.07 2kpq h PHE 36 N -0.12 0.85 -0.36 0.00 3.57 -0.59 0.26 116.94 120.56 2kpq h PHE 36 Ca 0.02 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.56 2kpq h PHE 36 Cb 0.60 -0.26 -0.02 0.00 2.79 0.00 0.00 35.95 39.06 2kpq h PHE 36 CO 0.08 0.36 0.23 0.22 -2.23 0.00 0.00 178.31 176.97 2kpq h ASP 37 N 0.80 0.40 -0.88 0.41 3.58 -0.35 -2.37 116.42 118.00 2kpq h ASP 37 Ca 0.39 -0.01 -0.01 0.00 0.42 0.00 0.00 57.03 57.82 2kpq h ASP 37 Cb 0.34 -0.10 -0.04 0.00 1.72 0.00 0.00 39.33 41.25 2kpq h ASP 37 CO -0.24 0.29 0.52 0.15 -2.88 0.00 0.00 179.24 177.08 2kpq h PHE 38 N 0.48 1.18 -0.79 0.28 3.57 -0.54 -1.06 116.94 120.06 2kpq h PHE 38 Ca 0.13 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.63 2kpq h PHE 38 Cb -0.04 -0.38 -0.04 0.00 2.79 0.00 0.00 35.95 38.28 2kpq h PHE 38 CO -0.06 0.79 0.50 -0.07 -2.23 0.00 0.00 178.31 177.24 2kpq h LEU 39 N 1.22 0.92 0.00 0.59 3.38 -0.59 0.01 115.31 120.85 2kpq h LEU 39 Ca 0.32 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.25 2kpq h LEU 39 Cb -0.03 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.49 2kpq h LEU 39 CO -0.06 0.68 -0.42 1.56 0.09 0.00 0.00 178.44 180.30 2kpq h GLN 40 N 1.07 0.00 0.13 1.13 4.20 -1.07 -3.29 115.11 117.28 2kpq h GLN 40 Ca 0.29 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.99 2kpq h GLN 40 Cb -0.09 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.69 2kpq h GLN 40 CO -0.06 0.00 -0.06 0.45 -0.67 0.00 0.00 178.83 178.49 2kpq h HIS 41 N 0.00 -0.16 -0.26 2.96 3.86 -0.12 -3.48 115.15 117.95 2kpq h HIS 41 Ca 0.00 -0.00 0.14 0.00 -1.16 0.00 0.00 60.37 59.34 2kpq h HIS 41 Cb 0.77 0.05 -0.18 0.00 1.06 0.00 0.00 27.41 29.11 2kpq h HIS 41 CO 0.00 -0.10 -0.11 -2.00 0.86 0.00 0.00 177.93 176.58 2kpq s GLU 42 N -2.07 0.20 0.20 2.45 2.12 -0.11 -5.10 118.70 116.39 2kpq s GLU 42 Ca -0.03 -0.02 -0.30 0.00 0.36 0.00 0.00 54.97 54.98 2kpq s GLU 42 Cb 0.00 0.03 -0.08 0.00 0.26 0.00 0.00 34.13 34.34 2kpq s GLU 42 CO 0.08 -0.30 1.14 -0.46 -0.54 0.00 0.00 175.26 175.18 2kpq s TRP 43 N 2.16 3.51 -0.25 5.30 -0.11 -1.24 -4.84 118.94 123.48 2kpq s TRP 43 Ca 0.17 1.54 -0.28 0.00 1.22 0.00 0.00 56.10 58.75 2kpq s TRP 43 Cb 0.02 -3.35 -0.04 0.00 -1.50 0.00 0.00 33.47 28.59 2kpq s TRP 43 CO -0.16 -0.87 2.13 -1.25 -4.62 0.00 0.00 176.95 172.18 2kpq s PRO 44 N -0.52 3.15 0.00 5.86 0.04 -1.26 -4.73 135.00 137.53 2kpq s PRO 44 Ca 0.50 1.88 0.00 0.00 0.04 0.00 0.00 61.00 63.42 2kpq s PRO 44 Cb -0.31 -4.34 0.00 0.00 0.04 0.00 0.00 34.50 29.89 2kpq s PRO 44 CO 0.37 -2.08 0.00 0.00 0.04 0.00 0.00 177.00 175.33 2kpq n ALA 45 N 11.50 0.00 -3.96 8.56 0.00 -1.26 -4.82 120.51 130.53 2kpq n ALA 45 Ca 0.28 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.57 2kpq n ALA 45 Cb 0.46 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.86 2kpq n ALA 45 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 2kpq n ARG 46 N -0.42 0.53 0.00 0.00 1.85 -1.26 -5.08 116.66 112.28 2kpq n ARG 46 Ca 0.00 -2.08 0.00 0.00 -1.00 0.00 0.00 57.85 54.77 2kpq n ARG 46 Cb 0.00 1.35 0.00 0.00 -1.05 0.00 0.00 32.46 32.76 2kpq n ARG 46 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2kpq n GLY 47 N 0.09 -1.39 0.08 2.89 0.00 -1.26 -4.93 105.19 100.67 2kpq n GLY 47 Ca -0.00 0.55 0.00 0.00 0.00 0.00 0.00 46.02 46.57 2kpq n GLY 47 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2kpq n ASP 48 N 0.00 0.00 0.15 1.61 5.75 -1.26 -5.00 116.55 117.81 2kpq n ASP 48 Ca 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 54.79 54.81 2kpq n ASP 48 Cb 0.00 0.02 0.14 0.00 -1.03 0.00 0.00 41.12 40.25 2kpq n ASP 48 CO 0.00 0.00 0.00 0.03 -0.11 0.00 0.00 177.20 177.12 2kpq h ARG 49 N 0.00 0.00 -0.63 0.11 3.08 -1.97 -0.85 114.38 114.11 2kpq h ARG 49 Ca 0.00 0.00 -0.03 0.00 0.07 0.00 0.00 59.98 60.02 2kpq h ARG 49 Cb 0.00 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.02 2kpq h ARG 49 CO 0.00 0.49 0.27 0.00 -1.07 0.00 0.00 179.97 179.65 2kpq h ALA 50 N 1.51 1.29 0.19 0.04 0.00 -1.94 0.21 119.26 120.57 2kpq h ALA 50 Ca -0.00 -0.15 -0.31 0.00 0.00 0.00 0.00 54.91 54.45 2kpq h ALA 50 Cb 1.22 -0.25 0.03 0.00 0.00 0.00 0.00 17.79 18.79 2kpq h ALA 50 CO 0.06 0.53 -1.31 1.25 0.00 0.00 0.00 179.25 179.78 2kpq h HIS 51 N 0.90 0.95 0.32 0.00 -0.00 -1.85 -2.95 115.15 112.51 2kpq h HIS 51 Ca 0.22 -0.65 -0.02 0.00 -0.00 0.00 0.00 60.37 59.91 2kpq h HIS 51 Cb 0.14 -0.05 0.00 0.00 -0.00 0.00 0.00 27.41 27.50 2kpq h HIS 51 CO 0.01 1.50 -0.15 0.93 -0.00 0.00 0.00 177.93 180.22 2kpq h GLU 52 N 0.13 -0.41 -0.45 5.26 4.39 -0.91 -2.70 114.58 119.89 2kpq h GLU 52 Ca -0.22 0.03 -0.07 0.00 0.34 0.00 0.00 59.36 59.44 2kpq h GLU 52 Cb 2.01 0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 30.73 2kpq h GLU 52 CO 0.25 -0.20 0.00 1.96 -1.16 0.00 0.00 179.01 179.86 2kpq h GLN 53 N -0.54 0.73 -0.37 2.33 1.08 -0.72 -2.04 115.11 115.58 2kpq h GLN 53 Ca -0.04 -0.19 0.04 0.00 -1.45 0.00 0.00 58.65 57.01 2kpq h GLN 53 Cb 0.40 -0.09 -0.04 0.00 -0.05 0.00 0.00 27.48 27.70 2kpq h GLN 53 CO 0.07 0.74 0.14 0.00 -0.95 0.00 0.00 178.83 178.83 2kpq h ALA 54 N 1.32 0.44 -0.46 3.87 0.00 -1.45 0.20 119.26 123.19 2kpq h ALA 54 Ca 0.14 0.04 -0.07 0.00 0.00 0.00 0.00 54.91 55.01 2kpq h ALA 54 Cb 0.42 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 2kpq h ALA 54 CO 0.02 -0.24 -0.00 -0.07 0.00 0.00 0.00 179.25 178.95 2kpq h LEU 55 N 0.31 0.79 -0.31 0.00 3.38 -1.23 -1.64 115.31 116.61 2kpq h LEU 55 Ca 0.17 -0.31 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 2kpq h LEU 55 Cb 0.13 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 2kpq h LEU 55 CO -0.16 0.91 0.16 0.03 0.09 0.00 0.00 178.44 179.47 2kpq h ARG 56 N 0.66 0.44 -0.59 1.13 3.08 -0.89 0.82 114.38 119.03 2kpq h ARG 56 Ca 0.13 -0.06 -0.09 0.00 0.07 0.00 0.00 59.98 60.03 2kpq h ARG 56 Cb 0.50 -0.08 -0.02 0.00 0.08 0.00 0.00 29.97 30.45 2kpq h ARG 56 CO 0.02 0.40 0.01 -0.07 -1.07 0.00 0.00 179.97 179.26 2kpq h LEU 57 N 0.38 1.00 -0.38 3.04 3.38 -0.56 -0.20 115.31 121.96 2kpq h LEU 57 Ca 0.11 -0.27 -0.03 0.00 0.09 0.00 0.00 57.88 57.78 2kpq h LEU 57 Cb 0.09 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.56 2kpq h LEU 57 CO -0.02 1.04 0.12 0.00 0.09 0.00 0.00 178.44 179.68 2kpq h ARG 59 N 0.47 0.14 -0.69 0.00 2.43 -0.52 -0.42 114.38 115.79 2kpq h ARG 59 Ca 0.12 -0.01 0.01 0.00 -0.81 0.00 0.00 59.98 59.29 2kpq h ARG 59 Cb 0.25 -0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 29.74 2kpq h ARG 59 CO -0.00 0.09 0.46 0.00 -1.51 0.00 0.00 179.97 179.00 2kpq h ALA 60 N 1.12 1.51 -0.48 2.80 0.00 -0.94 0.12 119.26 123.39 2kpq h ALA 60 Ca 0.08 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.86 2kpq h ALA 60 Cb 0.05 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 2kpq h ALA 60 CO -0.09 0.45 -0.03 0.77 0.00 0.00 0.00 179.25 180.36 2kpq h SER 61 N 0.93 0.85 0.89 0.00 0.02 -0.79 0.15 113.55 115.60 2kpq h SER 61 Ca 0.25 -0.32 0.00 0.00 -0.84 0.00 0.00 61.79 60.88 2kpq h SER 61 Cb -0.10 -0.23 0.00 0.00 0.14 0.00 0.00 62.40 62.21 2kpq h SER 61 CO -0.06 0.97 0.00 -0.07 -1.14 0.00 0.00 176.83 176.53 2kpq h LEU 62 N 0.71 0.00 -2.12 5.07 3.38 -0.04 -1.57 115.31 120.74 2kpq h LEU 62 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 2kpq h LEU 62 Cb 0.55 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.30 2kpq h LEU 62 CO 0.03 0.00 0.00 0.23 0.09 0.00 0.00 178.44 178.79 2kpq n MET 63 N -2.38 2.38 -0.99 1.13 2.81 -0.07 -4.18 117.12 115.81 2kpq n MET 63 Ca 0.02 -2.09 0.00 0.00 -1.81 0.00 0.00 57.70 53.82 2kpq n MET 63 Cb 0.27 -1.49 0.00 0.00 -0.71 0.00 0.00 33.22 31.29 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 1.45 0.55 0.12 3.03 0.00 -0.59 -4.87 105.19 104.87 2kpq n GLY 64 Ca 0.19 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.31 2kpq n GLY 64 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 2kpq h ASP 65 N 0.00 0.00 -4.07 1.61 3.32 -0.90 -3.45 116.42 112.94 2kpq h ASP 65 Ca 0.00 0.00 -0.59 0.00 0.02 0.00 0.00 57.03 56.46 2kpq h ASP 65 Cb 0.06 0.00 -0.31 0.00 0.22 0.00 0.00 39.33 39.30 2kpq h ASP 65 CO 0.00 0.10 -0.85 -0.69 -1.72 0.00 0.00 179.24 176.08 2kpq s VAL 66 N -3.27 1.56 0.23 -1.35 1.01 -0.94 -4.90 120.40 112.73 2kpq s VAL 66 Ca -0.00 -0.81 0.05 0.00 0.00 0.00 0.00 61.98 61.23 2kpq s VAL 66 Cb 0.09 -1.32 -0.06 0.00 0.00 0.00 0.00 36.38 35.09 2kpq s VAL 66 CO 0.78 0.44 1.54 0.00 0.00 0.00 0.00 175.10 177.87 2kpq h ALA 67 N 6.04 0.83 0.00 5.51 0.00 -1.89 -3.38 119.26 126.37 2kpq h ALA 67 Ca -0.34 -0.58 0.00 0.00 0.00 0.00 0.00 54.91 53.99 2kpq h ALA 67 Cb 1.16 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.87 2kpq h ALA 67 CO 0.48 0.77 0.00 0.41 0.00 0.00 0.00 179.25 180.91 2kpq n GLY 68 N 0.35 4.00 0.23 0.00 0.00 -1.26 -4.83 105.19 103.69 2kpq n GLY 68 Ca -0.02 -0.71 0.06 0.00 0.00 0.00 0.00 46.02 45.35 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 0.00 -0.52 1.61 5.08 -1.93 -0.09 114.58 118.73 2kpq h GLU 69 Ca 0.00 0.00 0.04 0.00 -1.00 0.00 0.00 59.36 58.40 2kpq h GLU 69 Cb 0.00 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.21 2kpq h GLU 69 CO 0.00 0.15 0.29 0.82 -1.00 0.00 0.00 179.01 179.27 2kpq h ILE 70 N 0.00 1.00 -0.01 3.13 2.04 -1.98 -0.40 117.51 121.29 2kpq h ILE 70 Ca -0.00 -0.19 -0.13 0.00 1.00 0.00 0.00 64.86 65.54 2kpq h ILE 70 Cb 0.26 0.39 -0.02 0.00 -0.74 0.00 0.00 36.82 36.71 2kpq h ILE 70 CO 0.02 0.10 -0.59 0.00 0.00 0.00 0.00 178.15 177.68 2kpq h ALA 71 N 1.26 0.99 0.40 1.87 0.00 -1.56 -2.56 119.26 119.67 2kpq h ALA 71 Ca 0.22 -0.54 -0.02 0.00 0.00 0.00 0.00 54.91 54.57 2kpq h ALA 71 Cb 0.09 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.79 2kpq h ALA 71 CO -0.13 0.74 -0.19 -0.09 0.00 0.00 0.00 179.25 179.57 2kpq h ARG 72 N 0.03 -0.52 -0.39 0.00 2.43 -0.24 0.27 114.38 115.96 2kpq h ARG 72 Ca -0.01 0.04 -0.05 0.00 -0.81 0.00 0.00 59.98 59.15 2kpq h ARG 72 Cb 1.06 0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 30.71 2kpq h ARG 72 CO 0.08 -0.32 0.04 1.15 -1.51 0.00 0.00 179.97 179.41 2kpq h THR 73 N -0.58 1.20 -0.02 0.20 2.02 -1.10 -2.00 112.91 112.62 2kpq h THR 73 Ca -0.06 -0.76 -0.13 0.00 0.77 0.00 0.00 66.41 66.23 2kpq h THR 73 Cb 0.44 0.86 -0.02 0.00 -1.74 0.00 0.00 68.15 67.69 2kpq h THR 73 CO 0.09 0.27 -0.60 0.00 0.37 0.00 0.00 175.52 175.64 2kpq h ALA 74 N 1.48 0.95 -0.60 6.16 0.00 -1.28 -2.47 119.26 123.50 2kpq h ALA 74 Ca 0.13 -0.55 -0.02 0.00 0.00 0.00 0.00 54.91 54.47 2kpq h ALA 74 Cb 0.30 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 2kpq h ALA 74 CO 0.01 0.75 0.29 0.35 0.00 0.00 0.00 179.25 180.64 2kpq h PHE 75 N 0.06 0.87 -0.78 0.00 3.57 0.27 0.17 116.94 121.10 2kpq h PHE 75 Ca -0.01 -0.04 -0.05 0.00 3.53 0.00 0.00 57.97 61.40 2kpq h PHE 75 Cb 1.08 -0.27 -0.03 0.00 2.79 0.00 0.00 35.95 39.52 2kpq h PHE 75 CO 0.01 0.66 0.30 0.28 -2.23 0.00 0.00 178.31 177.32 2kpq h VAL 76 N 0.82 1.26 -0.68 1.41 2.07 -1.35 -0.86 116.25 118.91 2kpq h VAL 76 Ca 0.21 -0.84 -0.07 0.00 0.82 0.00 0.00 66.70 66.81 2kpq h VAL 76 Cb 0.11 0.34 -0.03 0.00 -1.52 0.00 0.00 31.29 30.20 2kpq h VAL 76 CO -0.03 0.34 0.13 0.00 0.02 0.00 0.00 177.57 178.04 2kpq h ALA 77 N 1.18 0.94 -0.12 1.67 0.00 -0.91 -2.42 119.26 119.60 2kpq h ALA 77 Ca 0.26 -0.26 -0.09 0.00 0.00 0.00 0.00 54.91 54.81 2kpq h ALA 77 Cb 0.24 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 2kpq h ALA 77 CO -0.02 0.67 -0.34 0.00 0.00 0.00 0.00 179.25 179.55 2kpq h ALA 78 N 1.09 1.20 0.00 0.00 0.00 -0.36 -2.38 119.26 118.81 2kpq h ALA 78 Ca 0.21 -0.36 0.00 0.00 0.00 0.00 0.00 54.91 54.76 2kpq h ALA 78 Cb 0.41 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.11 2kpq h ALA 78 CO 0.01 0.53 0.00 0.43 0.00 0.00 0.00 179.25 180.22 2kpq n SER 79 N -4.08 0.44 0.03 0.00 7.64 -0.36 -2.61 113.62 114.68 2kpq n SER 79 Ca -0.01 0.62 -0.04 0.00 1.01 0.00 0.00 58.87 60.44 2kpq n SER 79 Cb 0.43 -0.71 0.18 0.00 -1.01 0.00 0.00 64.21 63.10 2kpq n SER 79 CO 0.00 0.00 0.00 -0.09 -3.01 0.00 0.00 175.04 171.94 2kpq h ARG 80 N 0.00 0.45 -0.30 1.43 2.43 -1.22 0.00 114.38 117.16 2kpq h ARG 80 Ca 0.00 -0.20 -0.07 0.00 -0.81 0.00 0.00 59.98 58.90 2kpq h ARG 80 Cb 0.30 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 29.82 2kpq h ARG 80 CO 0.00 0.73 -0.12 1.96 -1.51 0.00 0.00 179.97 181.03 2kpq h GLN 81 N 0.38 0.51 0.00 0.20 4.20 -1.67 -1.14 115.11 117.60 2kpq h GLN 81 Ca 0.04 -0.15 0.00 0.00 0.06 0.00 0.00 58.65 58.61 2kpq h GLN 81 Cb 0.78 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 28.50 2kpq h GLN 81 CO 0.06 0.63 -0.17 0.00 -0.67 0.00 0.00 178.83 178.68 2kpq n ALA 82 N -2.48 2.53 -1.59 3.87 0.00 -1.02 -4.91 120.51 116.91 2kpq n ALA 82 Ca 0.01 -0.12 -0.19 0.00 0.00 0.00 0.00 53.44 53.14 2kpq n ALA 82 Cb 0.32 -1.38 -0.08 0.00 0.00 0.00 0.00 19.45 18.31 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 -1.98 -0.04 -2.72 0.00 8.25 -0.08 -4.89 115.22 113.76 2kpq n HIS 83 Ca 0.05 0.00 -0.39 0.00 -0.26 0.00 0.00 57.72 57.13 2kpq n HIS 83 Cb 0.40 -3.26 0.01 0.00 1.12 0.00 0.00 29.99 28.26 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 -4.08 4.52 0.17 0.00 1.43 -1.26 -4.58 118.68 114.88 2kpq s LEU 85 Ca 0.40 1.32 -0.10 0.00 -1.03 0.00 0.00 54.13 54.72 2kpq s LEU 85 Cb 0.19 -3.00 0.05 0.00 0.03 0.00 0.00 46.19 43.46 2kpq s LEU 85 CO -0.11 0.25 1.62 -0.03 0.23 0.00 0.00 176.35 178.30 2kpq h MET 86 N 4.40 1.02 -6.59 1.70 1.85 -1.87 -3.43 114.93 112.01 2kpq h MET 86 Ca -0.49 -0.34 -0.53 0.00 -0.61 0.00 0.00 59.70 57.74 2kpq h MET 86 Cb 1.21 -0.09 0.03 0.00 0.43 0.00 0.00 31.60 33.19 2kpq h MET 86 CO 0.64 1.02 0.80 -2.00 -0.40 0.00 0.00 176.91 176.97 2kpq s GLU 87 N -4.99 4.27 0.59 0.39 2.12 -1.26 -4.87 118.70 114.94 2kpq s GLU 87 Ca -0.12 2.22 0.30 0.00 0.36 0.00 0.00 54.97 57.73 2kpq s GLU 87 Cb 0.13 -3.19 1.83 0.00 0.26 0.00 0.00 34.13 33.15 2kpq s GLU 87 CO 0.85 -0.51 2.26 0.22 -0.54 0.00 0.00 175.26 177.53 2kpq h ASP 88 N 6.66 0.00 -0.73 -1.70 3.58 -2.05 -0.07 116.42 122.11 2kpq h ASP 88 Ca -0.43 0.00 0.14 0.00 0.42 0.00 0.00 57.03 57.16 2kpq h ASP 88 Cb 1.21 0.00 -0.09 0.00 1.72 0.00 0.00 39.33 42.16 2kpq h ASP 88 CO 0.88 0.00 0.27 0.11 -2.88 0.00 0.00 179.24 177.63 2kpq h LYS 89 N 0.00 0.40 0.00 0.28 1.57 -1.93 -3.45 116.57 113.43 2kpq h LYS 89 Ca -0.00 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 2kpq h LYS 89 Cb 0.01 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.23 2kpq h LYS 89 CO 0.00 0.26 0.00 0.00 -0.57 0.00 0.00 179.45 179.14 2kpq n ALA 90 N -2.53 0.00 -3.54 3.86 0.00 -0.04 -3.92 120.51 114.34 2kpq n ALA 90 Ca 0.14 0.00 -0.24 0.00 0.00 0.00 0.00 53.44 53.34 2kpq n ALA 90 Cb 0.41 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.71 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 0.00 0.16 0.02 0.00 2.02 -1.26 -4.99 118.70 114.64 2kpq s GLU 91 Ca 0.00 -0.13 -0.30 0.00 0.02 0.00 0.00 54.97 54.55 2kpq s GLU 91 Cb 0.00 -1.37 -0.04 0.00 0.10 0.00 0.00 34.13 32.82 2kpq s GLU 91 CO 0.00 -0.80 1.07 0.00 0.02 0.00 0.00 175.26 175.56 2kpq s ALA 92 N 2.20 3.27 -1.29 5.21 0.00 -1.25 -4.92 121.76 124.97 2kpq s ALA 92 Ca 0.06 0.66 0.18 0.00 0.00 0.00 0.00 51.96 52.86 2kpq s ALA 92 Cb -0.16 -3.39 0.88 0.00 0.00 0.00 0.00 23.12 20.45 2kpq s ALA 92 CO -0.20 -0.33 1.57 -0.35 0.00 0.00 0.00 175.76 176.45 2kpq n PRO 93 N 3.97 0.18 -3.89 0.00 -0.04 -1.26 -4.70 135.00 129.26 2kpq n PRO 93 Ca 0.07 0.14 -0.11 0.00 -0.04 0.00 0.00 63.50 63.56 2kpq n PRO 93 Cb 0.49 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.32 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 -2.71 0.03 -0.01 3.54 2.47 -1.26 -5.09 114.94 111.92 2kpq s ASN 94 Ca 0.15 -0.09 -0.18 0.00 0.42 0.00 0.00 52.86 53.16 2kpq s ASN 94 Cb 0.12 0.11 -0.10 0.00 -1.45 0.00 0.00 41.25 39.93 2kpq s ASN 94 CO 0.30 -0.13 0.84 0.74 -3.72 0.00 0.00 177.10 175.12 2kpq h THR 95 N 4.88 0.00 -3.49 -5.21 2.02 -2.04 -3.45 112.91 105.62 2kpq h THR 95 Ca -0.27 -0.37 -0.51 0.00 0.77 0.00 0.00 66.41 66.03 2kpq h THR 95 Cb 1.21 0.00 -0.01 0.00 -1.74 0.00 0.00 68.15 67.61 2kpq h THR 95 CO 0.45 0.00 -0.01 -0.51 0.37 0.00 0.00 175.52 175.82 2kpq s ILE 96 N -3.77 4.88 -0.21 3.11 2.07 -1.26 -5.04 121.20 120.99 2kpq s ILE 96 Ca -0.10 0.42 -0.27 0.00 -1.41 0.00 0.00 60.65 59.30 2kpq s ILE 96 Cb 0.01 -3.71 -0.00 0.00 0.13 0.00 0.00 42.46 38.89 2kpq s ILE 96 CO 0.29 -0.36 0.93 0.00 -1.91 0.00 0.00 174.94 173.88 2kpq s ALA 97 N -2.17 3.61 0.21 1.50 0.00 -1.26 -5.01 121.76 118.65 2kpq s ALA 97 Ca 0.48 0.07 -0.31 0.00 0.00 0.00 0.00 51.96 52.21 2kpq s ALA 97 Cb -0.11 -3.39 -0.10 0.00 0.00 0.00 0.00 23.12 19.53 2kpq s ALA 97 CO 0.28 -0.88 1.52 -1.12 0.00 0.00 0.00 175.76 175.56 2kpq s SER 98 N 1.22 6.59 0.00 0.00 0.01 -1.26 -3.33 113.70 116.93 2kpq s SER 98 Ca 0.40 2.67 0.00 0.00 1.31 0.00 0.00 55.95 60.34 2kpq s SER 98 Cb -0.16 -2.61 0.00 0.00 0.21 0.00 0.00 66.02 63.46 2kpq s SER 98 CO 0.09 -0.79 0.00 0.61 0.41 0.00 0.00 173.24 173.56 2kpq n GLY 99 N 2.96 0.79 0.19 3.44 0.00 -1.26 -5.29 105.19 106.02 2kpq n GLY 99 Ca 0.10 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.28 2kpq n GLY 99 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76