#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpq s GLU 2 N 0.00 3.24 0.61 0.03 2.02 -1.26 -4.98 118.70 118.36 2kpq s GLU 2 Ca 0.00 1.05 -0.14 0.00 0.02 0.00 0.00 54.97 55.91 2kpq s GLU 2 Cb 0.00 -4.19 -0.04 0.00 0.10 0.00 0.00 34.13 30.01 2kpq s GLU 2 CO 0.00 -1.98 1.04 0.14 0.02 0.00 0.00 175.26 174.48 2kpq s VAL 3 N 6.92 4.20 -1.07 2.63 -7.23 -1.26 -4.94 120.40 119.66 2kpq s VAL 3 Ca 0.70 0.90 0.25 0.00 -1.81 0.00 0.00 61.98 62.02 2kpq s VAL 3 Cb -0.17 -3.55 0.24 0.00 0.56 0.00 0.00 36.38 33.46 2kpq s VAL 3 CO 0.30 -0.76 1.81 0.00 -0.31 0.00 0.00 175.10 176.14 2kpq n GLN 4 N -2.34 0.06 -1.10 4.82 6.02 -1.26 -4.72 117.38 118.86 2kpq n GLN 4 Ca 0.07 0.07 -0.11 0.00 -0.01 0.00 0.00 57.00 57.02 2kpq n GLN 4 Cb 0.53 -1.50 0.07 0.00 1.02 0.00 0.00 30.24 30.36 2kpq n GLN 4 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 2kpq n SER 5 N -1.47 0.30 -4.62 1.08 7.64 -1.26 -4.96 113.62 110.33 2kpq n SER 5 Ca 0.07 -1.33 -0.28 0.00 1.01 0.00 0.00 58.87 58.33 2kpq n SER 5 Cb 0.28 -0.34 -0.10 0.00 -1.01 0.00 0.00 64.21 63.03 2kpq n SER 5 CO 0.00 0.00 0.00 -0.04 -3.01 0.00 0.00 175.04 171.99 2kpq s MET 6 N -3.86 1.98 -0.05 1.43 -1.94 -1.04 -5.03 119.30 110.79 2kpq s MET 6 Ca 0.29 -2.15 0.02 0.00 -1.71 0.00 0.00 55.69 52.14 2kpq s MET 6 Cb -0.01 -1.55 -0.25 0.00 2.01 0.00 0.00 34.83 35.02 2kpq s MET 6 CO 0.20 -0.12 0.62 1.25 -0.01 0.00 0.00 175.02 176.97 2kpq h LEU 7 N 1.72 0.25 0.00 -0.03 5.85 -1.97 -3.32 115.31 117.82 2kpq h LEU 7 Ca -0.44 -0.48 0.00 0.00 0.84 0.00 0.00 57.88 57.81 2kpq h LEU 7 Cb 1.25 -0.08 0.00 0.00 0.37 0.00 0.00 40.66 42.20 2kpq h LEU 7 CO 0.79 1.42 -0.00 -0.07 -0.34 0.00 0.00 178.44 180.23 2kpq h LEU 8 N 0.04 0.00 -7.23 2.25 3.38 -2.04 -3.38 115.31 108.33 2kpq h LEU 8 Ca -0.32 -0.00 -0.63 0.00 0.09 0.00 0.00 57.88 57.03 2kpq h LEU 8 Cb 2.02 0.00 -0.40 0.00 0.09 0.00 0.00 40.66 42.36 2kpq h LEU 8 CO 0.11 0.00 -0.69 0.21 0.09 0.00 0.00 178.44 178.15 2kpq s ASN 9 N -5.39 4.06 0.23 -0.43 3.84 -1.25 -4.99 114.94 111.01 2kpq s ASN 9 Ca 0.09 -2.67 -0.07 0.00 0.21 0.00 0.00 52.86 50.42 2kpq s ASN 9 Cb 0.09 -1.33 0.40 0.00 -0.55 0.00 0.00 41.25 39.86 2kpq s ASN 9 CO 0.63 -0.27 1.69 0.44 -2.79 0.00 0.00 177.10 176.80 2kpq h ASP 10 N 6.82 -0.01 -3.67 -4.21 5.19 -1.75 -2.76 116.42 116.03 2kpq h ASP 10 Ca -0.05 0.14 -0.65 0.00 -0.62 0.00 0.00 57.03 55.84 2kpq h ASP 10 Cb 0.93 0.19 -0.37 0.00 0.18 0.00 0.00 39.33 40.26 2kpq h ASP 10 CO 0.57 -0.03 -0.81 0.54 -3.12 0.00 0.00 179.24 176.39 2kpq s VAL 11 N -6.07 1.99 0.20 -1.35 0.11 -1.26 -4.68 120.40 109.33 2kpq s VAL 11 Ca -0.13 -1.40 -0.16 0.00 -2.93 0.00 0.00 61.98 57.36 2kpq s VAL 11 Cb 0.20 -2.07 -0.08 0.00 -1.53 0.00 0.00 36.38 32.90 2kpq s VAL 11 CO 0.75 0.06 0.64 -0.75 -3.33 0.00 0.00 175.10 172.48 2kpq s LYS 12 N 1.21 4.09 0.54 1.54 2.20 -1.26 -1.00 119.74 127.07 2kpq s LYS 12 Ca -0.06 0.66 -0.02 0.00 -0.36 0.00 0.00 55.97 56.20 2kpq s LYS 12 Cb -0.18 -2.85 0.11 0.00 -1.51 0.00 0.00 37.83 33.40 2kpq s LYS 12 CO -0.07 0.40 0.74 1.87 -0.36 0.00 0.00 175.35 177.94 2kpq n TRP 13 N 0.61 -3.19 0.21 4.03 -0.00 0.20 -4.72 117.44 114.57 2kpq n TRP 13 Ca -0.03 -1.20 0.05 0.00 -0.00 0.00 0.00 57.50 56.33 2kpq n TRP 13 Cb 0.52 -0.55 0.45 0.00 -0.00 0.00 0.00 31.31 31.73 2kpq n TRP 13 CO 0.00 0.00 0.00 0.93 -0.00 0.00 0.00 177.69 178.62 2kpq h GLU 14 N 0.00 0.00 0.00 5.87 4.39 -1.89 -3.46 114.58 119.49 2kpq h GLU 14 Ca -0.24 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.46 2kpq h GLU 14 Cb 0.87 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.52 2kpq h GLU 14 CO 0.25 0.29 0.00 1.17 -1.16 0.00 0.00 179.01 179.56 2kpq n LYS 15 N -4.01 0.00 -0.83 2.33 4.81 -1.26 -4.97 118.16 114.23 2kpq n LYS 15 Ca -0.02 0.00 -0.22 0.00 -0.87 0.00 0.00 58.31 57.20 2kpq n LYS 15 Cb 0.35 0.00 -0.04 0.00 0.02 0.00 0.00 35.03 35.36 2kpq n LYS 15 CO 0.00 0.00 0.00 -0.35 1.17 0.00 0.00 177.40 178.22 2kpq n PRO 16 N 0.00 2.21 -3.83 1.64 -0.04 -1.26 -4.34 135.00 129.38 2kpq n PRO 16 Ca 0.00 -1.40 -0.36 0.00 -0.04 0.00 0.00 63.50 61.70 2kpq n PRO 16 Cb 0.00 -2.36 -0.13 0.00 -0.04 0.00 0.00 33.50 30.97 2kpq n PRO 16 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2kpq s VAL 17 N 2.73 3.31 -0.22 0.52 1.01 -1.26 -5.05 120.40 121.44 2kpq s VAL 17 Ca 0.47 -1.49 -0.06 0.00 0.00 0.00 0.00 61.98 60.90 2kpq s VAL 17 Cb 0.15 -2.99 -0.03 0.00 0.00 0.00 0.00 36.38 33.51 2kpq s VAL 17 CO -0.03 -0.28 0.03 -0.89 0.00 0.00 0.00 175.10 173.93 2kpq s THR 18 N 1.27 4.12 -0.28 3.92 2.01 -1.26 -1.40 115.64 124.01 2kpq s THR 18 Ca -0.01 -0.25 -0.11 0.00 0.31 0.00 0.00 61.69 61.64 2kpq s THR 18 Cb -0.21 -2.89 -0.04 0.00 0.01 0.00 0.00 72.50 69.37 2kpq s THR 18 CO -0.01 0.39 0.18 -0.63 -0.69 0.00 0.00 174.62 173.86 2kpq s ILE 19 N 1.23 5.14 -0.56 1.82 -1.09 0.12 -4.69 121.20 123.17 2kpq s ILE 19 Ca 0.04 0.07 -0.26 0.00 -2.23 0.00 0.00 60.65 58.27 2kpq s ILE 19 Cb -0.15 -3.47 0.04 0.00 -1.58 0.00 0.00 42.46 37.31 2kpq s ILE 19 CO 0.02 0.23 1.04 -0.55 -1.23 0.00 0.00 174.94 174.45 2kpq s SER 20 N 1.73 6.39 -0.15 3.58 0.15 -1.26 -0.09 113.70 124.06 2kpq s SER 20 Ca 0.07 -0.16 -0.22 0.00 0.70 0.00 0.00 55.95 56.34 2kpq s SER 20 Cb -0.16 -2.48 -0.03 0.00 -1.71 0.00 0.00 66.02 61.64 2kpq s SER 20 CO 0.10 -1.32 0.67 -0.76 1.20 0.00 0.00 173.24 173.13 2kpq s LEU 21 N 4.33 4.21 0.09 3.45 1.43 -1.18 -4.84 118.68 126.19 2kpq s LEU 21 Ca 0.35 1.00 -0.21 0.00 -1.03 0.00 0.00 54.13 54.25 2kpq s LEU 21 Cb -0.10 -2.99 -0.10 0.00 0.03 0.00 0.00 46.19 43.02 2kpq s LEU 21 CO 0.22 -0.22 1.67 1.56 0.23 0.00 0.00 176.35 179.80 2kpq h GLN 22 N 7.17 0.22 -0.64 1.70 4.20 -1.95 -2.73 115.11 123.09 2kpq h GLN 22 Ca -0.35 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.33 2kpq h GLN 22 Cb 1.16 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.90 2kpq h GLN 22 CO 0.78 0.26 0.00 0.09 -0.67 0.00 0.00 178.83 179.28 2kpq n ASN 23 N -4.91 4.39 0.00 1.46 3.02 -1.26 -4.86 115.26 113.11 2kpq n ASN 23 Ca -0.04 -2.48 0.00 0.00 -0.03 0.00 0.00 54.58 52.03 2kpq n ASN 23 Cb 0.09 -0.57 0.00 0.00 -0.61 0.00 0.00 39.78 38.69 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 0.93 3.78 3.51 7.41 0.00 -1.03 -5.19 105.19 114.59 2kpq n GLY 24 Ca 0.23 -0.49 -0.10 0.00 0.00 0.00 0.00 46.02 45.65 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 -2.00 -1.31 -0.57 4.61 0.00 -1.21 -4.85 121.76 116.43 2kpq s ALA 25 Ca 0.00 0.13 -0.28 0.00 0.00 0.00 0.00 51.96 51.81 2kpq s ALA 25 Cb 0.00 0.85 -0.11 0.00 0.00 0.00 0.00 23.12 23.86 2kpq s ALA 25 CO 0.00 -0.81 2.44 -2.30 0.00 0.00 0.00 175.76 175.09 2kpq n PRO 26 N -0.37 0.87 -3.35 0.00 -0.02 -1.26 -3.09 135.00 127.78 2kpq n PRO 26 Ca -0.13 0.07 -0.42 0.00 -2.02 0.00 0.00 63.50 61.00 2kpq n PRO 26 Cb 0.63 -2.86 -0.09 0.00 -0.02 0.00 0.00 33.50 31.16 2kpq n PRO 26 CO 0.00 0.00 0.00 0.50 1.98 0.00 0.00 175.50 177.98 2kpq s ARG 27 N 8.07 3.30 -0.27 -0.52 3.52 0.88 -4.84 118.95 129.09 2kpq s ARG 27 Ca 1.08 -0.61 -0.18 0.00 -0.13 0.00 0.00 55.73 55.90 2kpq s ARG 27 Cb -0.52 -3.90 -0.03 0.00 -1.56 0.00 0.00 34.95 28.95 2kpq s ARG 27 CO 0.35 -0.71 0.50 0.42 -0.81 0.00 0.00 175.30 175.05 2kpq s ILE 28 N 2.09 5.07 0.28 4.11 1.01 -1.26 -0.70 121.20 131.80 2kpq s ILE 28 Ca 0.12 0.83 -0.07 0.00 0.00 0.00 0.00 60.65 61.54 2kpq s ILE 28 Cb -0.17 -3.83 -0.06 0.00 0.01 0.00 0.00 42.46 38.42 2kpq s ILE 28 CO 0.13 0.07 0.56 -0.36 0.00 0.00 0.00 174.94 175.34 2kpq s PHE 29 N 2.30 3.46 -0.07 3.97 0.08 -0.49 -4.97 117.98 122.25 2kpq s PHE 29 Ca 0.21 0.73 0.12 0.00 0.12 0.00 0.00 56.93 58.10 2kpq s PHE 29 Cb -0.16 -2.16 -0.17 0.00 -0.57 0.00 0.00 43.02 39.95 2kpq s PHE 29 CO 0.09 0.19 0.16 0.09 -0.10 0.00 0.00 175.22 175.66 2kpq n ASN 30 N -0.71 2.03 -4.09 1.36 3.02 -1.26 -4.27 115.26 111.34 2kpq n ASN 30 Ca -0.01 0.00 -0.11 0.00 -0.03 0.00 0.00 54.58 54.44 2kpq n ASN 30 Cb 0.53 1.19 -0.11 0.00 -0.61 0.00 0.00 39.78 40.79 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 -3.99 0.56 0.38 7.41 0.00 -1.26 -0.63 107.32 109.79 2kpq s GLY 31 Ca -0.05 -1.03 0.19 0.00 0.00 0.00 0.00 44.72 43.83 2kpq s GLY 31 CO 0.52 -1.11 1.75 -2.08 0.00 0.00 0.00 173.10 172.18 2kpq h VAL 32 N 3.75 0.89 -0.46 1.40 2.07 -1.35 -2.74 116.25 119.81 2kpq h VAL 32 Ca -0.35 -1.46 -0.05 0.00 0.82 0.00 0.00 66.70 65.66 2kpq h VAL 32 Cb 1.18 1.89 -0.02 0.00 -1.52 0.00 0.00 31.29 32.81 2kpq h VAL 32 CO 0.53 0.36 0.07 0.22 0.02 0.00 0.00 177.57 178.77 2kpq h TYR 33 N 0.00 0.73 -0.27 1.57 3.20 -1.93 0.39 116.97 120.66 2kpq h TYR 33 Ca -0.00 -0.07 -0.03 0.00 3.14 0.00 0.00 58.73 61.76 2kpq h TYR 33 Cb 0.86 -0.21 -0.01 0.00 1.54 0.00 0.00 36.73 38.91 2kpq h TYR 33 CO 0.00 0.65 0.04 0.93 -1.64 0.00 0.00 178.16 178.13 2kpq h GLU 34 N 0.68 0.45 -0.49 1.82 5.08 -1.83 -2.05 114.58 118.23 2kpq h GLU 34 Ca 0.15 -0.12 -0.03 0.00 -1.00 0.00 0.00 59.36 58.35 2kpq h GLU 34 Cb 0.32 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.49 2kpq h GLU 34 CO 0.00 0.58 0.18 0.00 -1.00 0.00 0.00 179.01 178.77 2kpq h ALA 35 N 0.86 0.64 -0.73 3.43 0.00 -1.37 0.19 119.26 122.28 2kpq h ALA 35 Ca 0.08 -0.16 0.01 0.00 0.00 0.00 0.00 54.91 54.83 2kpq h ALA 35 Cb 0.35 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 17.91 2kpq h ALA 35 CO 0.01 0.27 0.49 0.35 0.00 0.00 0.00 179.25 180.36 2kpq h PHE 36 N 0.66 0.92 -0.38 0.00 3.57 -0.89 0.67 116.94 121.49 2kpq h PHE 36 Ca 0.16 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.59 2kpq h PHE 36 Cb 0.23 -0.31 -0.01 0.00 2.79 0.00 0.00 35.95 38.64 2kpq h PHE 36 CO 0.01 0.58 -0.13 0.22 -2.23 0.00 0.00 178.31 176.76 2kpq h ASP 37 N 1.00 0.77 -0.97 0.41 3.58 -1.06 -3.03 116.42 117.11 2kpq h ASP 37 Ca 0.27 -0.38 0.05 0.00 0.42 0.00 0.00 57.03 57.39 2kpq h ASP 37 Cb -0.12 -0.21 -0.06 0.00 1.72 0.00 0.00 39.33 40.67 2kpq h ASP 37 CO -0.06 0.97 0.63 0.15 -2.88 0.00 0.00 179.24 178.06 2kpq h PHE 38 N 0.55 1.17 -0.02 0.28 3.57 -0.13 -1.44 116.94 120.92 2kpq h PHE 38 Ca 0.09 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.63 2kpq h PHE 38 Cb 0.66 -0.39 -0.00 0.00 2.79 0.00 0.00 35.95 39.01 2kpq h PHE 38 CO 0.05 0.65 0.03 -0.07 -2.23 0.00 0.00 178.31 176.74 2kpq h LEU 39 N 1.19 0.00 0.00 0.59 3.38 -0.75 -2.24 115.31 117.48 2kpq h LEU 39 Ca 0.40 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 58.13 2kpq h LEU 39 Cb 0.07 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.77 2kpq h LEU 39 CO -0.13 0.00 -2.09 0.00 0.09 0.00 0.00 178.44 176.30 2kpq n GLN 40 N -3.75 0.67 0.00 1.13 6.02 -0.62 -4.43 117.38 116.41 2kpq n GLN 40 Ca -0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.96 2kpq n GLN 40 Cb 0.11 -1.58 0.00 0.00 1.02 0.00 0.00 30.24 29.79 2kpq n GLN 40 CO 0.00 0.00 0.00 0.72 -1.01 0.00 0.00 177.06 176.77 2kpq n HIS 41 N -2.66 0.00 -3.22 1.08 8.25 -0.76 -4.80 115.22 113.11 2kpq n HIS 41 Ca -0.21 0.00 -0.24 0.00 -0.26 0.00 0.00 57.72 57.01 2kpq n HIS 41 Cb 0.95 -0.16 -0.07 0.00 1.12 0.00 0.00 29.99 31.83 2kpq n HIS 41 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37 2kpq n GLU 42 N -0.99 1.12 -3.11 -0.41 1.02 -1.08 -5.06 120.64 112.14 2kpq n GLU 42 Ca 0.00 -3.53 -0.41 0.00 -0.02 0.00 0.00 57.16 53.20 2kpq n GLU 42 Cb 0.00 -1.48 -0.06 0.00 -0.02 0.00 0.00 31.44 29.88 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 -1.62 3.22 0.00 -0.32 -0.11 -1.25 -4.96 118.94 113.90 2kpq s TRP 43 Ca 0.37 0.60 0.00 0.00 1.22 0.00 0.00 56.10 58.29 2kpq s TRP 43 Cb 0.19 -2.99 0.00 0.00 -1.50 0.00 0.00 33.47 29.17 2kpq s TRP 43 CO -0.09 -0.47 0.92 -0.35 -4.62 0.00 0.00 176.95 172.34 2kpq n PRO 44 N 5.89 0.00 -3.73 5.86 -0.04 -1.26 -4.26 135.00 137.45 2kpq n PRO 44 Ca -0.01 0.67 -0.38 0.00 -0.04 0.00 0.00 63.50 63.75 2kpq n PRO 44 Cb 0.49 -1.42 -0.12 0.00 -0.04 0.00 0.00 33.50 32.41 2kpq n PRO 44 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kpq s ALA 45 N -3.35 3.11 0.00 0.55 0.00 -1.26 -5.02 121.76 115.79 2kpq s ALA 45 Ca 0.00 -2.03 0.00 0.00 0.00 0.00 0.00 51.96 49.93 2kpq s ALA 45 Cb 0.00 -2.37 0.00 0.00 0.00 0.00 0.00 23.12 20.75 2kpq s ALA 45 CO 0.00 -1.52 0.49 0.54 0.00 0.00 0.00 175.76 175.27 2kpq n ARG 46 N 4.77 0.00 0.00 0.00 1.74 -1.26 -4.35 116.66 117.56 2kpq n ARG 46 Ca -0.10 0.05 0.00 0.00 -0.77 0.00 0.00 57.85 57.03 2kpq n ARG 46 Cb 0.43 -1.00 0.00 0.00 -1.02 0.00 0.00 32.46 30.87 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 -0.22 1.47 0.00 -0.13 0.00 -1.26 -4.46 105.19 100.59 2kpq n GLY 47 Ca 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.32 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 3.26 -0.13 1.61 2.03 -1.26 -4.99 116.55 117.07 2kpq n ASP 48 Ca 0.00 0.00 0.08 0.00 0.52 0.00 0.00 54.79 55.39 2kpq n ASP 48 Cb 0.00 0.00 0.41 0.00 -0.72 0.00 0.00 41.12 40.81 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 0.59 -0.69 -0.67 3.08 -1.99 -0.92 114.38 113.78 2kpq h ARG 49 Ca 0.00 -0.04 0.02 0.00 0.07 0.00 0.00 59.98 60.03 2kpq h ARG 49 Cb 0.00 -0.13 -0.04 0.00 0.08 0.00 0.00 29.97 29.88 2kpq h ARG 49 CO 0.00 0.39 0.46 0.00 -1.07 0.00 0.00 179.97 179.75 2kpq h ALA 50 N 1.65 1.54 -0.45 0.04 0.00 -1.95 0.42 119.26 120.51 2kpq h ALA 50 Ca 0.29 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.11 2kpq h ALA 50 Cb 0.35 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 2kpq h ALA 50 CO -0.09 0.41 0.10 1.25 0.00 0.00 0.00 179.25 180.91 2kpq h HIS 51 N 0.90 0.77 -0.49 0.00 -0.00 -1.39 -2.17 115.15 112.77 2kpq h HIS 51 Ca 0.26 -0.10 -0.08 0.00 -0.00 0.00 0.00 60.37 60.46 2kpq h HIS 51 Cb -0.04 -0.21 -0.02 0.00 -0.00 0.00 0.00 27.41 27.13 2kpq h HIS 51 CO -0.00 0.72 -0.02 0.93 -0.00 0.00 0.00 177.93 179.56 2kpq h GLU 52 N 0.60 0.82 -0.82 5.26 5.08 -0.90 -2.42 114.58 122.19 2kpq h GLU 52 Ca 0.14 -0.23 0.01 0.00 -1.00 0.00 0.00 59.36 58.28 2kpq h GLU 52 Cb 0.34 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.46 2kpq h GLU 52 CO 0.00 0.83 0.55 1.96 -1.00 0.00 0.00 179.01 181.35 2kpq h GLN 53 N 0.76 1.07 0.09 2.33 4.20 -0.02 0.30 115.11 123.84 2kpq h GLN 53 Ca 0.14 -0.06 0.00 0.00 0.06 0.00 0.00 58.65 58.79 2kpq h GLN 53 Cb 0.48 -0.24 -0.01 0.00 0.30 0.00 0.00 27.48 28.01 2kpq h GLN 53 CO 0.02 0.71 -0.08 0.00 -0.67 0.00 0.00 178.83 178.81 2kpq h ALA 54 N 1.49 -0.17 -0.75 3.87 0.00 -0.91 0.26 119.26 123.06 2kpq h ALA 54 Ca 0.30 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 55.13 2kpq h ALA 54 Cb -0.11 0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.76 2kpq h ALA 54 CO -0.07 -0.61 0.24 -0.07 0.00 0.00 0.00 179.25 178.74 2kpq h LEU 55 N -0.19 1.08 0.02 0.00 4.07 -1.19 -2.19 115.31 116.92 2kpq h LEU 55 Ca 0.00 -0.20 0.01 0.00 0.08 0.00 0.00 57.88 57.77 2kpq h LEU 55 Cb 0.18 -0.28 -0.01 0.00 1.08 0.00 0.00 40.66 41.63 2kpq h LEU 55 CO -0.02 1.00 -0.08 -0.09 -1.08 0.00 0.00 178.44 178.17 2kpq h ARG 56 N 1.11 -0.14 -0.17 1.13 2.43 -0.06 -0.38 114.38 118.30 2kpq h ARG 56 Ca 0.24 0.01 -0.11 0.00 -0.81 0.00 0.00 59.98 59.31 2kpq h ARG 56 Cb 0.30 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.87 2kpq h ARG 56 CO -0.01 -0.09 -0.39 -0.07 -1.51 0.00 0.00 179.97 177.90 2kpq h LEU 57 N -0.14 0.40 -1.06 3.80 3.38 -0.90 -1.20 115.31 119.58 2kpq h LEU 57 Ca 0.02 -0.16 -0.06 0.00 0.09 0.00 0.00 57.88 57.77 2kpq h LEU 57 Cb 0.17 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 40.79 2kpq h LEU 57 CO -0.06 0.75 0.03 0.00 0.09 0.00 0.00 178.44 179.25 2kpq h ARG 59 N 0.67 0.99 -0.04 0.00 2.43 -0.39 -2.59 114.38 115.44 2kpq h ARG 59 Ca 0.14 -0.28 -0.10 0.00 -0.81 0.00 0.00 59.98 58.93 2kpq h ARG 59 Cb 0.37 -0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 29.79 2kpq h ARG 59 CO 0.01 0.94 -0.45 0.00 -1.51 0.00 0.00 179.97 178.96 2kpq h ALA 60 N 1.00 1.17 -0.08 2.80 0.00 -0.76 -2.53 119.26 120.87 2kpq h ALA 60 Ca 0.18 -0.42 -0.05 0.00 0.00 0.00 0.00 54.91 54.62 2kpq h ALA 60 Cb 0.45 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 2kpq h ALA 60 CO 0.02 0.59 -0.17 0.77 0.00 0.00 0.00 179.25 180.45 2kpq h SER 61 N 0.08 0.11 0.29 0.00 0.02 -0.44 -1.65 113.55 111.96 2kpq h SER 61 Ca 0.00 -0.02 -0.03 0.00 -0.84 0.00 0.00 61.79 60.90 2kpq h SER 61 Cb 0.83 -0.03 -0.00 0.00 0.14 0.00 0.00 62.40 63.34 2kpq h SER 61 CO 0.06 0.30 -0.13 -0.07 -1.14 0.00 0.00 176.83 175.85 2kpq h LEU 62 N 0.11 0.00 0.00 5.07 3.38 -1.08 -1.05 115.31 121.75 2kpq h LEU 62 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 2kpq h LEU 62 Cb 0.37 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.12 2kpq h LEU 62 CO 0.02 0.13 -0.30 0.24 0.09 0.00 0.00 178.44 178.63 2kpq h MET 63 N 0.00 0.00 -0.10 1.13 2.86 -1.35 -3.46 114.93 114.01 2kpq h MET 63 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 2kpq h MET 63 Cb 0.31 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.97 2kpq h MET 63 CO 0.02 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.40 2kpq n GLY 64 N 1.19 0.85 0.60 8.32 0.00 -0.40 -4.97 105.19 110.79 2kpq n GLY 64 Ca 0.03 -0.62 0.06 0.00 0.00 0.00 0.00 46.02 45.50 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 1.38 2.62 -3.99 1.61 8.00 -1.12 -4.95 116.55 120.10 2kpq n ASP 65 Ca 0.00 -1.82 -0.19 0.00 0.71 0.00 0.00 54.79 53.49 2kpq n ASP 65 Cb 0.36 -0.16 -0.15 0.00 -0.02 0.00 0.00 41.12 41.15 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 -0.99 0.70 0.54 2.53 1.01 -1.26 -4.94 120.40 117.99 2kpq s VAL 66 Ca 0.21 -0.33 0.01 0.00 0.00 0.00 0.00 61.98 61.87 2kpq s VAL 66 Cb 0.12 -0.62 0.03 0.00 0.00 0.00 0.00 36.38 35.91 2kpq s VAL 66 CO 0.16 0.22 0.77 0.00 0.00 0.00 0.00 175.10 176.25 2kpq s ALA 67 N 0.13 3.83 0.07 5.51 0.00 -1.26 -4.80 121.76 125.24 2kpq s ALA 67 Ca -0.02 -1.26 -0.36 0.00 0.00 0.00 0.00 51.96 50.32 2kpq s ALA 67 Cb -0.07 -2.12 -0.19 0.00 0.00 0.00 0.00 23.12 20.74 2kpq s ALA 67 CO 0.00 -0.73 1.58 0.78 0.00 0.00 0.00 175.76 177.40 2kpq h GLY 68 N 0.08 -1.24 2.00 0.00 0.00 -1.97 -1.80 103.07 100.14 2kpq h GLY 68 Ca -0.43 0.51 -0.06 0.00 0.00 0.00 0.00 47.33 47.34 2kpq h GLY 68 CO 0.53 -0.43 -0.31 0.83 0.00 0.00 0.00 176.54 177.17 2kpq h GLU 69 N -1.13 0.00 0.53 4.80 4.39 -1.97 0.12 114.58 121.32 2kpq h GLU 69 Ca -0.10 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.58 2kpq h GLU 69 Cb 0.90 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.56 2kpq h GLU 69 CO 0.10 0.31 -0.25 0.82 -1.16 0.00 0.00 179.01 178.82 2kpq h ILE 70 N 0.00 0.44 -0.52 3.13 2.04 -1.90 0.66 117.51 121.36 2kpq h ILE 70 Ca -0.00 -0.21 -0.05 0.00 1.00 0.00 0.00 64.86 65.59 2kpq h ILE 70 Cb 0.69 0.53 -0.02 0.00 -0.74 0.00 0.00 36.82 37.27 2kpq h ILE 70 CO 0.04 0.03 0.10 0.00 0.00 0.00 0.00 178.15 178.33 2kpq h ALA 71 N -0.45 1.20 -0.06 1.87 0.00 -1.19 -2.69 119.26 117.93 2kpq h ALA 71 Ca -0.07 -0.21 0.02 0.00 0.00 0.00 0.00 54.91 54.64 2kpq h ALA 71 Cb 0.60 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 2kpq h ALA 71 CO 0.12 0.54 -0.05 -0.09 0.00 0.00 0.00 179.25 179.77 2kpq h ARG 72 N 0.78 -0.06 -0.72 0.00 2.43 -0.81 0.33 114.38 116.33 2kpq h ARG 72 Ca 0.17 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.33 2kpq h ARG 72 Cb 0.32 0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 29.85 2kpq h ARG 72 CO 0.00 -0.04 0.41 1.15 -1.51 0.00 0.00 179.97 179.98 2kpq h THR 73 N -0.06 1.22 -0.06 0.20 2.02 -0.71 -1.31 112.91 114.20 2kpq h THR 73 Ca 0.04 -0.52 -0.13 0.00 0.77 0.00 0.00 66.41 66.58 2kpq h THR 73 Cb 0.12 0.25 -0.01 0.00 -1.74 0.00 0.00 68.15 66.77 2kpq h THR 73 CO -0.10 0.23 -0.56 0.00 0.37 0.00 0.00 175.52 175.46 2kpq h ALA 74 N 1.21 0.95 -0.46 6.16 0.00 -1.17 -2.34 119.26 123.62 2kpq h ALA 74 Ca 0.26 -0.52 -0.07 0.00 0.00 0.00 0.00 54.91 54.58 2kpq h ALA 74 Cb 0.01 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 2kpq h ALA 74 CO -0.04 0.70 0.01 0.35 0.00 0.00 0.00 179.25 180.27 2kpq h PHE 75 N 0.13 0.79 -0.44 0.00 3.57 0.25 -1.19 116.94 120.04 2kpq h PHE 75 Ca -0.00 -0.10 -0.09 0.00 3.53 0.00 0.00 57.97 61.31 2kpq h PHE 75 Cb 1.03 -0.22 -0.02 0.00 2.79 0.00 0.00 35.95 39.54 2kpq h PHE 75 CO 0.01 0.73 -0.08 0.28 -2.23 0.00 0.00 178.31 177.02 2kpq h VAL 76 N 0.70 1.25 -0.51 1.41 2.07 -0.92 0.29 116.25 120.54 2kpq h VAL 76 Ca 0.14 -1.12 -0.06 0.00 0.82 0.00 0.00 66.70 66.48 2kpq h VAL 76 Cb 0.42 1.00 -0.02 0.00 -1.52 0.00 0.00 31.29 31.16 2kpq h VAL 76 CO 0.02 0.38 0.08 0.00 0.02 0.00 0.00 177.57 178.07 2kpq h ALA 77 N 1.20 1.17 -0.29 1.67 0.00 -0.84 0.23 119.26 122.41 2kpq h ALA 77 Ca 0.13 -0.23 -0.15 0.00 0.00 0.00 0.00 54.91 54.65 2kpq h ALA 77 Cb 0.55 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 2kpq h ALA 77 CO 0.03 0.55 -0.42 0.00 0.00 0.00 0.00 179.25 179.41 2kpq h ALA 78 N 1.31 0.45 0.00 0.00 0.00 -0.89 -2.81 119.26 117.32 2kpq h ALA 78 Ca 0.16 -0.46 -0.03 0.00 0.00 0.00 0.00 54.91 54.58 2kpq h ALA 78 Cb 0.36 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.06 2kpq h ALA 78 CO 0.01 0.57 -0.16 1.03 0.00 0.00 0.00 179.25 180.70 2kpq h SER 79 N 0.57 0.00 -0.61 0.00 0.87 -0.53 -2.25 113.55 111.60 2kpq h SER 79 Ca 0.03 0.00 -0.03 0.00 -1.23 0.00 0.00 61.79 60.56 2kpq h SER 79 Cb 1.02 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.95 2kpq h SER 79 CO 0.10 0.16 0.26 -0.09 -0.53 0.00 0.00 176.83 176.73 2kpq h ARG 80 N 0.00 0.90 -0.68 2.24 2.43 -0.28 0.16 114.38 119.15 2kpq h ARG 80 Ca -0.00 -0.15 -0.06 0.00 -0.81 0.00 0.00 59.98 58.96 2kpq h ARG 80 Cb 0.38 -0.15 -0.03 0.00 -0.42 0.00 0.00 29.97 29.75 2kpq h ARG 80 CO 0.02 0.75 0.20 0.37 -1.51 0.00 0.00 179.97 179.80 2kpq h GLN 81 N 0.84 1.05 0.00 0.20 4.15 -1.30 -1.53 115.11 118.52 2kpq h GLN 81 Ca 0.21 -0.22 0.00 0.00 0.77 0.00 0.00 58.65 59.40 2kpq h GLN 81 Cb 0.18 -0.15 0.00 0.00 0.21 0.00 0.00 27.48 27.71 2kpq h GLN 81 CO -0.02 0.91 0.00 0.00 -1.93 0.00 0.00 178.83 177.79 2kpq n ALA 82 N -2.45 1.99 -2.21 3.38 0.00 -0.96 -4.88 120.51 115.37 2kpq n ALA 82 Ca 0.05 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.31 2kpq n ALA 82 Cb 0.23 -1.41 -0.02 0.00 0.00 0.00 0.00 19.45 18.25 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 -2.04 -0.73 -1.30 0.00 8.25 0.39 -4.66 115.22 115.13 2kpq n HIS 83 Ca 0.04 0.00 -0.14 0.00 -0.26 0.00 0.00 57.72 57.36 2kpq n HIS 83 Cb 0.31 -3.57 0.20 0.00 1.12 0.00 0.00 29.99 28.06 2kpq n HIS 83 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2kpq s LEU 85 N -3.24 4.33 0.01 0.00 1.43 -1.25 -4.29 118.68 115.67 2kpq s LEU 85 Ca 0.52 3.01 -0.30 0.00 -1.03 0.00 0.00 54.13 56.33 2kpq s LEU 85 Cb 0.44 -3.66 -0.06 0.00 0.03 0.00 0.00 46.19 42.94 2kpq s LEU 85 CO 0.07 -0.85 1.47 -0.32 0.23 0.00 0.00 176.35 176.95 2kpq s MET 86 N -1.92 4.25 -0.21 1.70 -2.45 -1.26 -4.79 119.30 114.62 2kpq s MET 86 Ca 0.53 2.06 -0.29 0.00 -1.25 0.00 0.00 55.69 56.74 2kpq s MET 86 Cb -0.46 -3.61 -0.02 0.00 1.25 0.00 0.00 34.83 31.98 2kpq s MET 86 CO 0.61 -0.64 1.51 -1.21 1.05 0.00 0.00 175.02 176.34 2kpq s GLU 87 N 2.60 3.92 0.39 4.11 2.02 -1.26 -4.95 118.70 125.53 2kpq s GLU 87 Ca 0.67 1.63 -0.27 0.00 0.02 0.00 0.00 54.97 57.02 2kpq s GLU 87 Cb -0.33 -3.96 -0.11 0.00 0.10 0.00 0.00 34.13 29.83 2kpq s GLU 87 CO 0.28 -1.13 1.46 -3.47 0.02 0.00 0.00 175.26 172.42 2kpq n ASP 88 N 7.90 3.64 -4.66 -0.19 2.03 -1.26 -5.02 116.55 118.98 2kpq n ASP 88 Ca 0.17 1.20 -0.25 0.00 0.52 0.00 0.00 54.79 56.44 2kpq n ASP 88 Cb 0.45 -1.61 -0.08 0.00 -0.72 0.00 0.00 41.12 39.16 2kpq n ASP 88 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 2kpq s LYS 89 N -2.16 2.12 -0.09 -0.67 1.02 -1.26 -5.14 119.74 113.56 2kpq s LYS 89 Ca 0.55 -1.80 0.04 0.00 0.02 0.00 0.00 55.97 54.77 2kpq s LYS 89 Cb -0.48 -1.92 -0.01 0.00 -0.52 0.00 0.00 37.83 34.90 2kpq s LYS 89 CO 0.62 0.05 -0.22 0.00 -0.92 0.00 0.00 175.35 174.89 2kpq s ALA 90 N -2.56 2.29 0.02 5.17 0.00 -1.26 -5.11 121.76 120.31 2kpq s ALA 90 Ca 0.37 -0.98 -0.26 0.00 0.00 0.00 0.00 51.96 51.09 2kpq s ALA 90 Cb 0.02 -0.86 -0.05 0.00 0.00 0.00 0.00 23.12 22.23 2kpq s ALA 90 CO 0.20 0.34 0.79 -1.21 0.00 0.00 0.00 175.76 175.88 2kpq s GLU 91 N 0.13 4.50 -0.69 0.00 2.02 -1.26 -4.17 118.70 119.23 2kpq s GLU 91 Ca -0.11 1.10 -0.04 0.00 0.02 0.00 0.00 54.97 55.93 2kpq s GLU 91 Cb -0.16 -3.40 0.01 0.00 0.10 0.00 0.00 34.13 30.68 2kpq s GLU 91 CO 0.06 0.18 0.67 0.00 0.02 0.00 0.00 175.26 176.19 2kpq n ALA 92 N 3.20 -2.63 1.00 5.21 0.00 -1.26 -4.94 120.51 121.10 2kpq n ALA 92 Ca -0.01 0.16 0.13 0.00 0.00 0.00 0.00 53.44 53.72 2kpq n ALA 92 Cb 0.51 -1.76 0.36 0.00 0.00 0.00 0.00 19.45 18.55 2kpq n ALA 92 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2kpq n PRO 93 N -1.61 0.01 -3.69 0.00 -0.04 -1.26 -4.66 135.00 123.74 2kpq n PRO 93 Ca -0.04 -0.00 -0.38 0.00 -0.04 0.00 0.00 63.50 63.04 2kpq n PRO 93 Cb 0.54 -1.50 -0.10 0.00 -0.04 0.00 0.00 33.50 32.39 2kpq n PRO 93 CO 0.00 0.00 0.00 -0.80 -0.04 0.00 0.00 175.50 174.66 2kpq s ASN 94 N -2.99 5.43 0.30 3.54 0.02 -1.26 -5.06 114.94 114.92 2kpq s ASN 94 Ca 0.12 -2.10 0.02 0.00 -1.02 0.00 0.00 52.86 49.88 2kpq s ASN 94 Cb 0.18 -1.90 0.02 0.00 0.02 0.00 0.00 41.25 39.57 2kpq s ASN 94 CO 0.65 -0.58 0.17 0.35 0.02 0.00 0.00 177.10 177.71 2kpq n THR 95 N 4.56 0.00 -4.21 1.60 -2.24 -1.26 -5.16 114.28 107.57 2kpq n THR 95 Ca -0.03 -1.27 -0.17 0.00 -2.27 0.00 0.00 64.05 60.31 2kpq n THR 95 Cb 0.41 -0.10 -0.11 0.00 -2.10 0.00 0.00 70.33 68.42 2kpq n THR 95 CO 0.00 0.00 0.00 -0.51 -0.57 0.00 0.00 175.07 173.99 2kpq s ILE 96 N -1.67 1.21 0.09 2.28 2.07 -1.26 -5.06 121.20 118.86 2kpq s ILE 96 Ca 0.13 -1.59 -0.11 0.00 -1.41 0.00 0.00 60.65 57.67 2kpq s ILE 96 Cb -0.01 -1.38 -0.23 0.00 0.13 0.00 0.00 42.46 40.97 2kpq s ILE 96 CO 0.08 -0.39 1.20 0.00 -1.91 0.00 0.00 174.94 173.93 2kpq h ALA 97 N 3.74 0.17 -1.54 1.50 0.00 -2.06 -3.41 119.26 117.66 2kpq h ALA 97 Ca -0.40 -0.72 -0.57 0.00 0.00 0.00 0.00 54.91 53.22 2kpq h ALA 97 Cb 1.19 0.05 -0.09 0.00 0.00 0.00 0.00 17.79 18.93 2kpq h ALA 97 CO 0.48 0.73 0.88 -1.54 0.00 0.00 0.00 179.25 179.81 2kpq s SER 98 N -7.26 6.27 0.00 0.00 1.04 -1.26 -4.73 113.70 107.77 2kpq s SER 98 Ca -0.08 -0.35 0.00 0.00 0.48 0.00 0.00 55.95 55.99 2kpq s SER 98 Cb 0.07 -2.52 0.00 0.00 0.10 0.00 0.00 66.02 63.67 2kpq s SER 98 CO 0.91 -1.58 0.00 0.61 0.98 0.00 0.00 173.24 174.16 2kpq n GLY 99 N 5.24 -0.07 0.00 7.32 0.00 -1.26 -5.24 105.19 111.17 2kpq n GLY 99 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 2kpq n GLY 99 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76