#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpq h GLU 2 N 0.00 0.52 -5.23 0.03 4.81 -2.14 -3.44 114.58 109.13 2kpq h GLU 2 Ca 0.00 -0.03 -0.62 0.00 -0.13 0.00 0.00 59.36 58.57 2kpq h GLU 2 Cb 0.00 -0.12 -0.13 0.00 0.63 0.00 0.00 28.75 29.13 2kpq h GLU 2 CO 0.00 0.34 -0.54 0.14 -0.73 0.00 0.00 179.01 178.23 2kpq s VAL 3 N -6.16 1.14 0.05 0.32 -7.23 -1.26 -5.16 120.40 102.11 2kpq s VAL 3 Ca -0.13 -2.00 0.05 0.00 -1.81 0.00 0.00 61.98 58.09 2kpq s VAL 3 Cb 0.11 -2.39 -0.04 0.00 0.56 0.00 0.00 36.38 34.63 2kpq s VAL 3 CO 0.73 0.00 -0.06 -1.10 -0.31 0.00 0.00 175.10 174.35 2kpq s GLN 4 N -3.81 2.43 0.30 4.82 -1.52 -1.26 -5.02 119.66 115.60 2kpq s GLN 4 Ca 0.17 -0.83 0.06 0.00 -1.95 0.00 0.00 55.36 52.81 2kpq s GLN 4 Cb 0.04 -2.45 0.47 0.00 -0.22 0.00 0.00 33.01 30.85 2kpq s GLN 4 CO 0.09 0.56 1.73 0.66 -0.25 0.00 0.00 175.29 178.08 2kpq h SER 5 N 4.05 0.32 -3.16 5.90 4.64 -2.01 -3.47 113.55 119.82 2kpq h SER 5 Ca -0.48 -0.12 -0.35 0.00 -0.47 0.00 0.00 61.79 60.36 2kpq h SER 5 Cb 1.17 -0.09 0.01 0.00 -0.31 0.00 0.00 62.40 63.18 2kpq h SER 5 CO 0.54 0.64 -0.49 0.23 -0.87 0.00 0.00 176.83 176.89 2kpq n MET 6 N -4.08 -2.69 0.00 4.77 2.81 -1.26 -4.86 117.12 111.81 2kpq n MET 6 Ca -0.01 0.83 0.15 0.00 -1.81 0.00 0.00 57.70 56.86 2kpq n MET 6 Cb 0.44 -5.38 0.76 0.00 -0.71 0.00 0.00 33.22 28.33 2kpq n MET 6 CO 0.00 0.00 0.00 -0.11 1.51 0.00 0.00 175.97 177.37 2kpq n LEU 7 N -2.99 0.25 0.14 4.03 7.94 -1.26 -3.19 117.00 121.92 2kpq n LEU 7 Ca -0.16 0.05 0.13 0.00 -1.11 0.00 0.00 56.01 54.92 2kpq n LEU 7 Cb 0.64 -0.14 0.37 0.00 0.53 0.00 0.00 43.42 44.82 2kpq n LEU 7 CO 0.32 0.04 0.87 -0.07 -1.11 0.00 0.00 177.39 177.44 2kpq h LEU 8 N 0.34 0.00 0.30 -1.96 3.38 -2.02 -3.46 115.31 111.88 2kpq h LEU 8 Ca 0.00 0.00 -0.40 0.00 0.09 0.00 0.00 57.88 57.57 2kpq h LEU 8 Cb 0.23 0.00 0.09 0.00 0.09 0.00 0.00 40.66 41.07 2kpq h LEU 8 CO 0.00 0.00 -0.63 0.59 0.09 0.00 0.00 178.44 178.49 2kpq n ASN 9 N -2.50 -6.24 -4.61 -0.43 3.02 -1.19 -4.87 115.26 98.44 2kpq n ASN 9 Ca 0.05 -0.38 -0.43 0.00 -0.03 0.00 0.00 54.58 53.79 2kpq n ASN 9 Cb 0.42 -4.98 -0.03 0.00 -0.61 0.00 0.00 39.78 34.59 2kpq n ASN 9 CO 0.00 0.00 0.00 1.51 -2.62 0.00 0.00 177.26 176.15 2kpq s ASP 10 N -2.94 6.10 -0.45 6.41 -4.77 -1.26 -4.83 116.67 114.92 2kpq s ASP 10 Ca 0.41 1.38 -0.26 0.00 -3.30 0.00 0.00 52.55 50.78 2kpq s ASP 10 Cb -0.18 -2.53 0.03 0.00 -1.09 0.00 0.00 42.92 39.15 2kpq s ASP 10 CO 0.51 -1.53 0.93 0.68 0.70 0.00 0.00 175.17 176.46 2kpq s VAL 11 N 6.18 4.48 0.04 2.11 -7.23 -1.26 -5.00 120.40 119.72 2kpq s VAL 11 Ca 0.76 0.80 -0.30 0.00 -1.81 0.00 0.00 61.98 61.43 2kpq s VAL 11 Cb -0.23 -4.43 -0.05 0.00 0.56 0.00 0.00 36.38 32.23 2kpq s VAL 11 CO 0.32 -0.81 1.17 -0.54 -0.31 0.00 0.00 175.10 174.94 2kpq s LYS 12 N 3.74 4.44 0.28 4.82 1.02 -1.26 -1.61 119.74 131.17 2kpq s LYS 12 Ca 0.37 1.71 -0.29 0.00 0.02 0.00 0.00 55.97 57.79 2kpq s LYS 12 Cb -0.10 -3.38 -0.09 0.00 -0.52 0.00 0.00 37.83 33.73 2kpq s LYS 12 CO 0.26 -0.25 0.97 -1.58 -0.92 0.00 0.00 175.35 173.83 2kpq s TRP 13 N 1.16 3.81 -0.05 3.18 0.51 0.62 -4.91 118.94 123.26 2kpq s TRP 13 Ca 0.58 1.83 -0.01 0.00 -2.12 0.00 0.00 56.10 56.38 2kpq s TRP 13 Cb -0.28 -3.03 -0.00 0.00 -0.81 0.00 0.00 33.47 29.35 2kpq s TRP 13 CO 0.28 0.17 0.05 1.49 -0.51 0.00 0.00 176.95 178.43 2kpq h GLU 14 N 3.76 -0.03 -4.53 4.98 4.81 -1.95 -3.42 114.58 118.21 2kpq h GLU 14 Ca -0.46 0.00 -0.72 0.00 -0.13 0.00 0.00 59.36 58.05 2kpq h GLU 14 Cb 1.20 0.01 -0.21 0.00 0.63 0.00 0.00 28.75 30.38 2kpq h GLU 14 CO 0.67 -0.02 -0.34 0.15 -0.73 0.00 0.00 179.01 178.73 2kpq s LYS 15 N -1.44 3.00 0.92 1.92 -0.14 -1.26 -5.08 119.74 117.67 2kpq s LYS 15 Ca -0.00 -1.06 -0.12 0.00 -1.36 0.00 0.00 55.97 53.42 2kpq s LYS 15 Cb 0.00 -4.03 0.15 0.00 -1.68 0.00 0.00 37.83 32.27 2kpq s LYS 15 CO 0.01 -0.86 1.09 -1.25 -0.76 0.00 0.00 175.35 173.58 2kpq s PRO 16 N 1.79 1.03 -0.16 -1.68 0.04 -1.26 -5.05 135.00 129.71 2kpq s PRO 16 Ca 0.06 0.69 -0.06 0.00 0.04 0.00 0.00 61.00 61.73 2kpq s PRO 16 Cb -0.20 -1.79 -0.04 0.00 0.04 0.00 0.00 34.50 32.51 2kpq s PRO 16 CO 0.10 -2.36 0.05 0.08 0.04 0.00 0.00 177.00 174.90 2kpq s VAL 17 N -2.97 4.70 -0.39 -0.36 1.01 -0.98 -4.88 120.40 116.53 2kpq s VAL 17 Ca 0.64 -0.08 -0.13 0.00 0.00 0.00 0.00 61.98 62.42 2kpq s VAL 17 Cb -0.18 -3.08 0.02 0.00 0.00 0.00 0.00 36.38 33.15 2kpq s VAL 17 CO 0.57 0.51 0.24 -0.89 0.00 0.00 0.00 175.10 175.53 2kpq s THR 18 N -0.01 4.85 -0.28 3.92 2.01 -1.26 -0.45 115.64 124.42 2kpq s THR 18 Ca 0.05 -0.77 -0.04 0.00 0.31 0.00 0.00 61.69 61.24 2kpq s THR 18 Cb -0.12 -3.70 0.02 0.00 0.01 0.00 0.00 72.50 68.71 2kpq s THR 18 CO 0.01 -0.26 0.02 -0.63 -0.69 0.00 0.00 174.62 173.07 2kpq s ILE 19 N 1.60 3.47 -0.20 1.82 -1.09 0.79 -4.47 121.20 123.12 2kpq s ILE 19 Ca 0.03 -0.89 -0.20 0.00 -2.23 0.00 0.00 60.65 57.36 2kpq s ILE 19 Cb -0.19 -2.80 -0.03 0.00 -1.58 0.00 0.00 42.46 37.86 2kpq s ILE 19 CO 0.08 0.10 0.57 -0.94 -1.23 0.00 0.00 174.94 173.52 2kpq s SER 20 N 1.41 6.61 0.88 3.58 1.04 -1.26 0.23 113.70 126.19 2kpq s SER 20 Ca 0.01 0.74 -0.12 0.00 0.48 0.00 0.00 55.95 57.06 2kpq s SER 20 Cb -0.17 -2.32 0.16 0.00 0.10 0.00 0.00 66.02 63.79 2kpq s SER 20 CO -0.00 -0.24 1.22 -0.76 0.98 0.00 0.00 173.24 174.43 2kpq s LEU 21 N 1.84 2.76 0.54 2.42 1.43 -0.14 -4.87 118.68 122.66 2kpq s LEU 21 Ca 0.26 0.20 0.21 0.00 -1.03 0.00 0.00 54.13 53.77 2kpq s LEU 21 Cb -0.16 -2.39 1.41 0.00 0.03 0.00 0.00 46.19 45.08 2kpq s LEU 21 CO 0.10 -2.38 2.12 -0.61 0.23 0.00 0.00 176.35 175.81 2kpq h GLN 22 N -1.27 0.00 0.00 1.70 4.15 -1.98 0.15 115.11 117.87 2kpq h GLN 22 Ca -0.43 0.00 0.00 0.00 0.77 0.00 0.00 58.65 58.99 2kpq h GLN 22 Cb 1.26 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.95 2kpq h GLN 22 CO 0.43 0.00 0.00 0.09 -1.93 0.00 0.00 178.83 177.42 2kpq n ASN 23 N -4.34 0.00 -0.07 -0.69 4.13 -1.26 -4.83 115.26 108.20 2kpq n ASN 23 Ca 0.00 -0.45 -0.01 0.00 1.68 0.00 0.00 54.58 55.80 2kpq n ASN 23 Cb 0.23 -0.12 -0.00 0.00 -1.54 0.00 0.00 39.78 38.35 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 0.60 0.37 3.35 7.41 0.00 0.04 -5.03 105.19 111.94 2kpq n GLY 24 Ca 0.15 -0.93 -0.40 0.00 0.00 0.00 0.00 46.02 44.84 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 -2.03 3.21 -0.52 4.61 0.00 -1.24 -4.88 121.76 120.91 2kpq s ALA 25 Ca 0.00 -1.70 -0.29 0.00 0.00 0.00 0.00 51.96 49.98 2kpq s ALA 25 Cb 0.00 -2.48 0.03 0.00 0.00 0.00 0.00 23.12 20.66 2kpq s ALA 25 CO 0.00 -1.33 1.23 -2.14 0.00 0.00 0.00 175.76 173.51 2kpq s PRO 26 N 1.52 3.57 -0.21 0.00 0.02 -1.26 -0.96 135.00 137.68 2kpq s PRO 26 Ca 0.01 0.47 -0.22 0.00 0.02 0.00 0.00 61.00 61.28 2kpq s PRO 26 Cb -0.19 -3.99 -0.02 0.00 0.02 0.00 0.00 34.50 30.32 2kpq s PRO 26 CO 0.05 -1.59 0.68 1.03 -0.33 0.00 0.00 177.00 176.85 2kpq s ARG 27 N 4.84 4.20 -0.39 5.54 0.52 0.14 -4.84 118.95 128.96 2kpq s ARG 27 Ca 0.48 0.70 -0.11 0.00 -0.52 0.00 0.00 55.73 56.29 2kpq s ARG 27 Cb -0.08 -3.60 0.04 0.00 0.52 0.00 0.00 34.95 31.82 2kpq s ARG 27 CO 0.29 -0.32 0.22 0.42 0.02 0.00 0.00 175.30 175.93 2kpq s ILE 28 N 2.17 4.56 -0.41 1.52 1.01 -1.26 -0.15 121.20 128.64 2kpq s ILE 28 Ca 0.30 -0.94 -0.21 0.00 0.00 0.00 0.00 60.65 59.80 2kpq s ILE 28 Cb -0.16 -3.59 0.02 0.00 0.01 0.00 0.00 42.46 38.74 2kpq s ILE 28 CO 0.10 -0.29 0.68 -0.36 0.00 0.00 0.00 174.94 175.07 2kpq s PHE 29 N 1.54 3.07 -2.13 3.97 0.08 0.41 -4.88 117.98 120.04 2kpq s PHE 29 Ca 0.02 0.15 0.19 0.00 0.12 0.00 0.00 56.93 57.41 2kpq s PHE 29 Cb -0.20 -3.37 0.52 0.00 -0.57 0.00 0.00 43.02 39.40 2kpq s PHE 29 CO 0.06 -0.82 1.43 0.09 -0.10 0.00 0.00 175.22 175.88 2kpq n ASN 30 N 6.32 2.95 -3.79 1.36 3.02 -1.26 -2.31 115.26 121.56 2kpq n ASN 30 Ca -0.00 -1.96 -0.13 0.00 -0.03 0.00 0.00 54.58 52.46 2kpq n ASN 30 Cb 0.48 -0.32 -0.11 0.00 -0.61 0.00 0.00 39.78 39.22 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 -1.16 -0.17 0.30 7.41 0.00 -1.26 -0.27 107.32 112.16 2kpq s GLY 31 Ca 0.38 0.63 -0.01 0.00 0.00 0.00 0.00 44.72 45.72 2kpq s GLY 31 CO 0.27 0.52 1.90 -2.08 0.00 0.00 0.00 173.10 173.72 2kpq h VAL 32 N 4.65 1.21 -0.66 1.40 2.07 -1.63 -1.32 116.25 121.97 2kpq h VAL 32 Ca -0.26 -0.58 0.00 0.00 0.82 0.00 0.00 66.70 66.67 2kpq h VAL 32 Cb 1.19 0.39 -0.03 0.00 -1.52 0.00 0.00 31.29 31.32 2kpq h VAL 32 CO 0.35 0.25 0.41 0.22 0.02 0.00 0.00 177.57 178.82 2kpq h TYR 33 N 0.91 0.85 -0.73 1.57 3.20 -1.90 -0.85 116.97 120.00 2kpq h TYR 33 Ca 0.22 0.01 -0.05 0.00 3.14 0.00 0.00 58.73 62.06 2kpq h TYR 33 Cb 0.09 -0.28 -0.03 0.00 1.54 0.00 0.00 36.73 38.05 2kpq h TYR 33 CO 0.01 0.55 0.27 1.49 -1.64 0.00 0.00 178.16 178.85 2kpq h GLU 34 N 0.90 1.11 -0.32 1.82 4.81 -1.63 0.30 114.58 121.58 2kpq h GLU 34 Ca 0.24 -0.21 -0.06 0.00 -0.13 0.00 0.00 59.36 59.20 2kpq h GLU 34 Cb -0.06 -0.17 -0.01 0.00 0.63 0.00 0.00 28.75 29.14 2kpq h GLU 34 CO -0.05 0.92 -0.02 0.00 -0.73 0.00 0.00 179.01 179.13 2kpq h ALA 35 N 1.13 0.43 -0.49 2.92 0.00 -1.18 -0.25 119.26 121.83 2kpq h ALA 35 Ca 0.24 -0.25 0.03 0.00 0.00 0.00 0.00 54.91 54.93 2kpq h ALA 35 Cb 0.24 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.88 2kpq h ALA 35 CO -0.02 0.21 0.28 0.35 0.00 0.00 0.00 179.25 180.07 2kpq h PHE 36 N 0.36 0.52 -0.25 0.00 3.57 -0.73 0.67 116.94 121.08 2kpq h PHE 36 Ca 0.09 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.60 2kpq h PHE 36 Cb 0.48 -0.16 -0.01 0.00 2.79 0.00 0.00 35.95 39.05 2kpq h PHE 36 CO 0.04 0.28 0.15 0.22 -2.23 0.00 0.00 178.31 176.78 2kpq h ASP 37 N 0.55 0.30 -0.58 0.41 3.58 -0.31 -2.82 116.42 117.55 2kpq h ASP 37 Ca 0.20 -0.04 0.05 0.00 0.42 0.00 0.00 57.03 57.66 2kpq h ASP 37 Cb 0.05 -0.08 -0.05 0.00 1.72 0.00 0.00 39.33 40.98 2kpq h ASP 37 CO -0.11 0.26 0.31 0.15 -2.88 0.00 0.00 179.24 176.97 2kpq h PHE 38 N 0.32 0.57 -0.06 0.28 3.57 -0.53 -0.21 116.94 120.88 2kpq h PHE 38 Ca 0.09 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.61 2kpq h PHE 38 Cb 0.01 -0.17 -0.00 0.00 2.79 0.00 0.00 35.95 38.58 2kpq h PHE 38 CO -0.05 0.27 0.01 -0.07 -2.23 0.00 0.00 178.31 176.24 2kpq h LEU 39 N 0.59 0.07 -0.19 0.59 3.38 -0.64 -0.67 115.31 118.43 2kpq h LEU 39 Ca 0.26 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.23 2kpq h LEU 39 Cb 0.16 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 40.89 2kpq h LEU 39 CO -0.17 0.08 -0.75 0.00 0.09 0.00 0.00 178.44 177.69 2kpq n GLN 40 N -4.50 0.24 -0.00 1.13 6.02 -0.85 -4.21 117.38 115.20 2kpq n GLN 40 Ca -0.02 -0.19 -0.00 0.00 -0.01 0.00 0.00 57.00 56.78 2kpq n GLN 40 Cb 0.11 -1.50 -0.00 0.00 1.02 0.00 0.00 30.24 29.87 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 -1.22 0.04 -3.22 1.08 8.25 -0.15 -4.93 115.22 115.09 2kpq n HIS 41 Ca 0.06 0.02 -0.22 0.00 -0.26 0.00 0.00 57.72 57.32 2kpq n HIS 41 Cb 0.35 -0.20 -0.07 0.00 1.12 0.00 0.00 29.99 31.19 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 -2.47 0.38 -2.77 -0.41 1.02 -0.37 -5.08 120.64 110.93 2kpq n GLU 42 Ca -0.01 -2.93 -0.42 0.00 -0.02 0.00 0.00 57.16 53.78 2kpq n GLU 42 Cb 0.02 -1.53 -0.03 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 -0.05 3.38 0.00 -0.32 -0.11 -1.23 -4.87 118.94 115.74 2kpq s TRP 43 Ca 0.33 1.36 0.00 0.00 1.22 0.00 0.00 56.10 59.01 2kpq s TRP 43 Cb 0.07 -3.14 0.00 0.00 -1.50 0.00 0.00 33.47 28.90 2kpq s TRP 43 CO -0.16 -0.37 0.77 -2.30 -4.62 0.00 0.00 176.95 170.27 2kpq n PRO 44 N 5.80 0.46 -3.77 5.86 -0.02 -1.26 -4.68 135.00 137.38 2kpq n PRO 44 Ca 0.08 0.00 -0.02 0.00 -2.02 0.00 0.00 63.50 61.54 2kpq n PRO 44 Cb 0.47 -1.27 -0.00 0.00 -0.02 0.00 0.00 33.50 32.68 2kpq n PRO 44 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2kpq s ALA 45 N 0.90 -1.79 0.00 3.55 0.00 -1.26 -5.08 121.76 118.08 2kpq s ALA 45 Ca 0.00 0.10 0.00 0.00 0.00 0.00 0.00 51.96 52.06 2kpq s ALA 45 Cb 0.00 0.63 0.00 0.00 0.00 0.00 0.00 23.12 23.75 2kpq s ALA 45 CO 0.00 -1.06 0.08 0.54 0.00 0.00 0.00 175.76 175.32 2kpq n ARG 46 N -0.56 0.00 0.00 0.00 1.74 -1.26 -5.01 116.66 111.56 2kpq n ARG 46 Ca -0.05 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.03 2kpq n ARG 46 Cb 0.61 -0.49 0.00 0.00 -1.02 0.00 0.00 32.46 31.56 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 1.98 3.58 7.00 -0.13 0.00 -1.26 -4.76 105.19 111.60 2kpq n GLY 47 Ca 0.00 -0.93 0.00 0.00 0.00 0.00 0.00 46.02 45.09 2kpq n GLY 47 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kpq n ASP 48 N 0.00 0.00 -0.19 1.61 8.00 -1.26 -1.44 116.55 123.27 2kpq n ASP 48 Ca 0.00 0.00 -0.03 0.00 0.71 0.00 0.00 54.79 55.47 2kpq n ASP 48 Cb 0.00 0.00 0.07 0.00 -0.02 0.00 0.00 41.12 41.17 2kpq n ASP 48 CO 0.00 0.00 0.00 -0.09 -0.39 0.00 0.00 177.20 176.72 2kpq h ARG 49 N 0.00 0.54 -0.45 -1.24 2.43 -1.99 -0.37 114.38 113.30 2kpq h ARG 49 Ca 0.00 -0.03 -0.07 0.00 -0.81 0.00 0.00 59.98 59.07 2kpq h ARG 49 Cb 0.00 -0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 29.41 2kpq h ARG 49 CO 0.00 0.36 -0.00 0.00 -1.51 0.00 0.00 179.97 178.82 2kpq h ALA 50 N 1.31 1.17 -0.16 2.80 0.00 -1.63 0.56 119.26 123.31 2kpq h ALA 50 Ca 0.25 -0.25 -0.10 0.00 0.00 0.00 0.00 54.91 54.82 2kpq h ALA 50 Cb 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.77 2kpq h ALA 50 CO -0.17 0.54 -0.28 1.25 0.00 0.00 0.00 179.25 180.59 2kpq h HIS 51 N 0.68 0.58 -0.21 0.00 -0.00 -1.19 -2.26 115.15 112.76 2kpq h HIS 51 Ca 0.14 -0.21 -0.07 0.00 -0.00 0.00 0.00 60.37 60.23 2kpq h HIS 51 Cb 0.42 -0.11 -0.00 0.00 -0.00 0.00 0.00 27.41 27.72 2kpq h HIS 51 CO 0.02 0.91 -0.14 0.93 -0.00 0.00 0.00 177.93 179.65 2kpq h GLU 52 N 0.09 0.46 -0.67 5.26 4.39 -0.85 -1.89 114.58 121.37 2kpq h GLU 52 Ca 0.01 -0.22 0.06 0.00 0.34 0.00 0.00 59.36 59.56 2kpq h GLU 52 Cb 0.87 -0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 29.45 2kpq h GLU 52 CO 0.06 0.77 0.36 1.96 -1.16 0.00 0.00 179.01 181.00 2kpq h GLN 53 N 0.15 0.64 -0.52 2.33 4.20 -0.96 -0.17 115.11 120.77 2kpq h GLN 53 Ca 0.04 -0.04 0.04 0.00 0.06 0.00 0.00 58.65 58.76 2kpq h GLN 53 Cb 0.65 -0.14 -0.04 0.00 0.30 0.00 0.00 27.48 28.24 2kpq h GLN 53 CO 0.04 0.42 0.27 0.00 -0.67 0.00 0.00 178.83 178.89 2kpq h ALA 54 N 1.36 0.67 -0.57 3.87 0.00 -1.22 0.11 119.26 123.48 2kpq h ALA 54 Ca 0.30 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.22 2kpq h ALA 54 Cb 0.22 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.90 2kpq h ALA 54 CO -0.20 -0.07 0.31 -0.07 0.00 0.00 0.00 179.25 179.22 2kpq h LEU 55 N 0.53 0.72 -0.80 0.00 3.38 -0.63 -0.96 115.31 117.55 2kpq h LEU 55 Ca 0.23 -0.10 -0.06 0.00 0.09 0.00 0.00 57.88 58.04 2kpq h LEU 55 Cb 0.13 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.66 2kpq h LEU 55 CO -0.15 0.61 0.25 0.03 0.09 0.00 0.00 178.44 179.27 2kpq h ARG 56 N 0.77 1.15 -0.53 1.13 3.08 -0.37 0.18 114.38 119.80 2kpq h ARG 56 Ca 0.20 -0.23 -0.06 0.00 0.07 0.00 0.00 59.98 59.95 2kpq h ARG 56 Cb 0.06 -0.17 -0.02 0.00 0.08 0.00 0.00 29.97 29.91 2kpq h ARG 56 CO -0.03 0.96 0.08 -0.07 -1.07 0.00 0.00 179.97 179.85 2kpq h LEU 57 N 1.11 0.84 -0.82 3.04 3.38 -0.52 -0.02 115.31 122.32 2kpq h LEU 57 Ca 0.24 -0.26 -0.07 0.00 0.09 0.00 0.00 57.88 57.89 2kpq h LEU 57 Cb 0.28 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.78 2kpq h LEU 57 CO -0.01 0.89 0.15 0.00 0.09 0.00 0.00 178.44 179.55 2kpq h ARG 59 N 0.99 0.88 -0.40 0.00 3.08 -0.67 -1.75 114.38 116.51 2kpq h ARG 59 Ca 0.21 -0.35 -0.02 0.00 0.07 0.00 0.00 59.98 59.89 2kpq h ARG 59 Cb 0.36 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.35 2kpq h ARG 59 CO 0.00 0.99 0.18 0.00 -1.07 0.00 0.00 179.97 180.07 2kpq h ALA 60 N 1.01 1.57 -0.37 0.04 0.00 -0.71 -1.66 119.26 119.14 2kpq h ALA 60 Ca 0.11 -0.09 -0.13 0.00 0.00 0.00 0.00 54.91 54.80 2kpq h ALA 60 Cb 0.73 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 2kpq h ALA 60 CO 0.06 0.34 -0.29 0.77 0.00 0.00 0.00 179.25 180.13 2kpq h SER 61 N 0.55 0.81 0.44 0.00 0.02 -0.86 -0.76 113.55 113.74 2kpq h SER 61 Ca 0.14 -0.32 0.00 0.00 -0.84 0.00 0.00 61.79 60.77 2kpq h SER 61 Cb 0.08 -0.22 0.00 0.00 0.14 0.00 0.00 62.40 62.40 2kpq h SER 61 CO -0.02 1.04 0.00 0.18 -1.14 0.00 0.00 176.83 176.89 2kpq n LEU 62 N -4.08 0.00 -0.00 5.07 4.77 -0.68 -2.04 117.00 120.04 2kpq n LEU 62 Ca -0.01 0.33 0.10 0.00 -0.03 0.00 0.00 56.01 56.40 2kpq n LEU 62 Cb 0.47 -0.33 -0.15 0.00 -2.33 0.00 0.00 43.42 41.08 2kpq n LEU 62 CO 0.46 -0.12 -0.70 0.23 -1.33 0.00 0.00 177.39 175.93 2kpq n MET 63 N -1.33 0.66 -0.01 3.23 2.81 -0.88 -4.97 117.12 116.62 2kpq n MET 63 Ca 0.08 -0.15 0.00 0.00 -1.81 0.00 0.00 57.70 55.82 2kpq n MET 63 Cb 0.17 -1.56 0.00 0.00 -0.71 0.00 0.00 33.22 31.13 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 1.28 0.76 0.10 3.03 0.00 -0.86 -4.95 105.19 104.54 2kpq n GLY 64 Ca -0.05 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.87 2kpq n GLY 64 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 2kpq h ASP 65 N 0.00 0.21 -3.56 1.61 3.58 -1.37 -3.43 116.42 113.45 2kpq h ASP 65 Ca 0.00 -0.20 -0.57 0.00 0.42 0.00 0.00 57.03 56.68 2kpq h ASP 65 Cb 0.00 -0.07 -0.33 0.00 1.72 0.00 0.00 39.33 40.66 2kpq h ASP 65 CO 0.00 1.09 -0.84 -0.69 -2.88 0.00 0.00 179.24 175.92 2kpq s VAL 66 N -2.91 1.47 0.22 2.25 1.01 -1.04 -4.93 120.40 116.46 2kpq s VAL 66 Ca -0.02 -0.70 0.08 0.00 0.00 0.00 0.00 61.98 61.34 2kpq s VAL 66 Cb 0.09 -1.29 -0.09 0.00 0.00 0.00 0.00 36.38 35.09 2kpq s VAL 66 CO 0.84 0.43 1.50 0.00 0.00 0.00 0.00 175.10 177.86 2kpq h ALA 67 N 6.66 0.75 0.00 5.51 0.00 -1.86 -3.36 119.26 126.97 2kpq h ALA 67 Ca -0.29 -0.66 0.00 0.00 0.00 0.00 0.00 54.91 53.96 2kpq h ALA 67 Cb 1.20 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.88 2kpq h ALA 67 CO 0.47 0.89 0.00 0.41 0.00 0.00 0.00 179.25 181.02 2kpq n GLY 68 N 0.59 1.27 0.10 0.00 0.00 -1.26 -4.83 105.19 101.05 2kpq n GLY 68 Ca -0.02 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.89 2kpq n GLY 68 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 2kpq h GLU 69 N 0.00 0.23 -0.58 1.61 -0.00 -1.97 0.20 114.58 114.07 2kpq h GLU 69 Ca 0.00 -0.05 -0.09 0.00 -0.00 0.00 0.00 59.36 59.21 2kpq h GLU 69 Cb 0.00 -0.03 -0.02 0.00 -0.00 0.00 0.00 28.75 28.70 2kpq h GLU 69 CO 0.00 0.38 0.01 0.82 -0.00 0.00 0.00 179.01 180.21 2kpq h ILE 70 N 0.05 1.26 -0.73 -1.06 2.04 -1.97 -2.68 117.51 114.43 2kpq h ILE 70 Ca 0.05 -1.13 -0.04 0.00 1.00 0.00 0.00 64.86 64.74 2kpq h ILE 70 Cb 0.25 0.84 -0.03 0.00 -0.74 0.00 0.00 36.82 37.13 2kpq h ILE 70 CO -0.00 0.41 0.29 0.00 0.00 0.00 0.00 178.15 178.85 2kpq h ALA 71 N 0.98 1.14 -0.05 1.87 0.00 -1.87 -0.58 119.26 120.74 2kpq h ALA 71 Ca 0.17 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 2kpq h ALA 71 Cb 0.54 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 2kpq h ALA 71 CO 0.03 0.62 0.03 -0.09 0.00 0.00 0.00 179.25 179.84 2kpq h ARG 72 N 1.06 0.08 -0.73 0.00 2.43 -0.45 0.32 114.38 117.08 2kpq h ARG 72 Ca 0.24 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.39 2kpq h ARG 72 Cb 0.20 -0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 29.70 2kpq h ARG 72 CO -0.02 0.16 0.40 1.15 -1.51 0.00 0.00 179.97 180.15 2kpq h THR 73 N -0.02 1.22 -0.19 0.20 2.02 -1.19 -1.08 112.91 113.86 2kpq h THR 73 Ca 0.02 -0.56 -0.13 0.00 0.77 0.00 0.00 66.41 66.51 2kpq h THR 73 Cb 0.10 0.25 -0.01 0.00 -1.74 0.00 0.00 68.15 66.76 2kpq h THR 73 CO -0.00 0.25 -0.44 0.00 0.37 0.00 0.00 175.52 175.69 2kpq h ALA 74 N 1.21 0.87 -0.50 6.16 0.00 -0.94 -2.06 119.26 124.00 2kpq h ALA 74 Ca 0.26 -0.45 -0.02 0.00 0.00 0.00 0.00 54.91 54.69 2kpq h ALA 74 Cb 0.03 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 2kpq h ALA 74 CO -0.04 0.65 0.22 0.35 0.00 0.00 0.00 179.25 180.42 2kpq h PHE 75 N 0.39 0.74 -0.84 0.00 3.57 0.17 0.10 116.94 121.07 2kpq h PHE 75 Ca 0.03 -0.05 -0.03 0.00 3.53 0.00 0.00 57.97 61.45 2kpq h PHE 75 Cb 0.93 -0.23 -0.04 0.00 2.79 0.00 0.00 35.95 39.41 2kpq h PHE 75 CO 0.03 0.61 0.40 0.28 -2.23 0.00 0.00 178.31 177.40 2kpq h VAL 76 N 0.67 1.26 -0.63 1.41 2.07 -1.09 0.14 116.25 120.07 2kpq h VAL 76 Ca 0.17 -0.74 -0.04 0.00 0.82 0.00 0.00 66.70 66.91 2kpq h VAL 76 Cb 0.16 0.19 -0.03 0.00 -1.52 0.00 0.00 31.29 30.09 2kpq h VAL 76 CO -0.02 0.32 0.25 0.00 0.02 0.00 0.00 177.57 178.14 2kpq h ALA 77 N 1.22 1.25 -0.06 1.67 0.00 -0.84 -1.75 119.26 120.76 2kpq h ALA 77 Ca 0.29 -0.16 -0.19 0.00 0.00 0.00 0.00 54.91 54.84 2kpq h ALA 77 Cb 0.13 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 17.66 2kpq h ALA 77 CO -0.03 0.55 -0.78 0.00 0.00 0.00 0.00 179.25 178.99 2kpq h ALA 78 N 1.37 0.54 0.00 0.00 0.00 -0.44 -3.00 119.26 117.72 2kpq h ALA 78 Ca 0.21 -0.63 -0.01 0.00 0.00 0.00 0.00 54.91 54.49 2kpq h ALA 78 Cb 0.18 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.92 2kpq h ALA 78 CO -0.02 0.77 -0.03 1.03 0.00 0.00 0.00 179.25 181.01 2kpq h SER 79 N 0.27 0.00 -0.48 0.00 0.87 -0.22 -0.99 113.55 113.01 2kpq h SER 79 Ca -0.04 0.00 -0.03 0.00 -1.23 0.00 0.00 61.79 60.49 2kpq h SER 79 Cb 1.37 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 63.30 2kpq h SER 79 CO 0.13 0.03 0.19 0.03 -0.53 0.00 0.00 176.83 176.68 2kpq h ARG 80 N 0.00 0.77 0.00 2.24 3.08 -1.18 -2.03 114.38 117.26 2kpq h ARG 80 Ca -0.00 -0.12 -0.10 0.00 0.07 0.00 0.00 59.98 59.83 2kpq h ARG 80 Cb 0.36 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 30.26 2kpq h ARG 80 CO 0.00 0.65 -0.47 0.37 -1.07 0.00 0.00 179.97 179.45 2kpq h GLN 81 N 0.76 0.00 -0.00 0.04 5.75 -1.29 -2.33 115.11 118.04 2kpq h GLN 81 Ca 0.18 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.68 2kpq h GLN 81 Cb 0.18 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.73 2kpq h GLN 81 CO -0.01 0.47 -0.05 0.00 -2.65 0.00 0.00 178.83 176.58 2kpq n ALA 82 N -2.32 2.58 -3.24 3.38 0.00 -0.82 -4.92 120.51 115.16 2kpq n ALA 82 Ca -0.00 -0.18 -0.16 0.00 0.00 0.00 0.00 53.44 53.10 2kpq n ALA 82 Cb 0.57 -1.43 0.06 0.00 0.00 0.00 0.00 19.45 18.65 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 -1.24 -2.00 -3.37 0.00 8.25 -0.84 -5.00 115.22 111.02 2kpq n HIS 83 Ca 0.13 0.74 -0.17 0.00 -0.26 0.00 0.00 57.72 58.15 2kpq n HIS 83 Cb 0.27 -4.05 -0.08 0.00 1.12 0.00 0.00 29.99 27.25 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 1.64 2.73 -0.05 0.00 1.43 -1.26 -4.59 118.68 118.57 2kpq s LEU 85 Ca 0.15 -0.37 0.03 0.00 -1.03 0.00 0.00 54.13 52.92 2kpq s LEU 85 Cb -0.15 -1.64 0.00 0.00 0.03 0.00 0.00 46.19 44.43 2kpq s LEU 85 CO -0.10 0.10 -0.15 -0.04 0.23 0.00 0.00 176.35 176.39 2kpq s MET 86 N 0.74 1.75 0.43 1.70 -1.94 -1.26 -5.08 119.30 115.64 2kpq s MET 86 Ca -0.05 -0.54 0.01 0.00 -1.71 0.00 0.00 55.69 53.41 2kpq s MET 86 Cb -0.15 -1.48 -0.00 0.00 2.01 0.00 0.00 34.83 35.20 2kpq s MET 86 CO 0.02 0.16 0.64 -1.21 -0.01 0.00 0.00 175.02 174.61 2kpq s GLU 87 N 0.25 3.08 0.77 2.03 2.02 -1.26 -4.74 118.70 120.85 2kpq s GLU 87 Ca -0.08 -0.58 -0.11 0.00 0.02 0.00 0.00 54.97 54.23 2kpq s GLU 87 Cb -0.13 -2.60 0.05 0.00 0.10 0.00 0.00 34.13 31.55 2kpq s GLU 87 CO 0.03 -0.21 1.09 0.34 0.02 0.00 0.00 175.26 176.53 2kpq s ASP 88 N -4.21 4.53 0.00 -0.19 2.15 -1.26 -4.91 116.67 112.78 2kpq s ASP 88 Ca 0.48 1.84 0.02 0.00 0.43 0.00 0.00 52.55 55.32 2kpq s ASP 88 Cb -0.10 -2.52 0.10 0.00 -0.30 0.00 0.00 42.92 40.10 2kpq s ASP 88 CO 0.37 -2.02 1.05 0.29 -0.17 0.00 0.00 175.17 174.68 2kpq n LYS 89 N -3.44 0.98 -2.01 4.34 5.02 -1.26 -4.83 118.16 116.97 2kpq n LYS 89 Ca 0.09 0.00 -0.40 0.00 -2.02 0.00 0.00 58.31 55.98 2kpq n LYS 89 Cb 0.53 -1.03 -0.00 0.00 -0.02 0.00 0.00 35.03 34.51 2kpq n LYS 89 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2kpq s ALA 90 N -2.00 3.33 -0.87 7.82 0.00 -1.26 -4.89 121.76 123.89 2kpq s ALA 90 Ca 0.03 1.30 0.04 0.00 0.00 0.00 0.00 51.96 53.33 2kpq s ALA 90 Cb 0.01 -3.51 0.23 0.00 0.00 0.00 0.00 23.12 19.86 2kpq s ALA 90 CO 0.02 -0.86 0.88 0.39 0.00 0.00 0.00 175.76 176.19 2kpq n GLU 91 N 0.23 2.08 -2.94 0.00 1.02 -1.26 -4.27 120.64 115.51 2kpq n GLU 91 Ca 0.03 -0.90 -0.00 0.00 -0.02 0.00 0.00 57.16 56.27 2kpq n GLU 91 Cb 0.43 -1.68 0.00 0.00 -0.02 0.00 0.00 31.44 30.17 2kpq n GLU 91 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2kpq s ALA 92 N -1.52 -3.10 0.53 0.62 0.00 -1.26 -5.03 121.76 111.99 2kpq s ALA 92 Ca 0.16 0.40 0.18 0.00 0.00 0.00 0.00 51.96 52.70 2kpq s ALA 92 Cb 0.12 -2.84 1.32 0.00 0.00 0.00 0.00 23.12 21.72 2kpq s ALA 92 CO 0.05 -2.33 2.12 -1.35 0.00 0.00 0.00 175.76 174.25 2kpq h PRO 93 N 5.83 0.00 -6.30 0.00 0.11 -1.93 -3.37 132.00 126.34 2kpq h PRO 93 Ca 0.02 0.00 -0.54 0.00 0.11 0.00 0.00 66.00 65.60 2kpq h PRO 93 Cb 1.18 0.00 -0.08 0.00 0.11 0.00 0.00 31.00 32.21 2kpq h PRO 93 CO 0.01 0.00 1.11 -0.80 -0.21 0.00 0.00 178.00 178.11 2kpq s ASN 94 N -6.86 6.07 0.62 -2.05 0.01 -1.26 -4.99 114.94 106.48 2kpq s ASN 94 Ca -0.05 -0.41 -0.01 0.00 -0.71 0.00 0.00 52.86 51.68 2kpq s ASN 94 Cb 0.17 -2.56 0.06 0.00 0.41 0.00 0.00 41.25 39.34 2kpq s ASN 94 CO 0.67 -1.89 0.88 0.42 -1.51 0.00 0.00 177.10 175.67 2kpq s THR 95 N 6.10 2.47 -1.49 1.60 -4.23 -1.26 -4.97 115.64 113.87 2kpq s THR 95 Ca 0.39 -0.55 -0.09 0.00 -1.18 0.00 0.00 61.69 60.26 2kpq s THR 95 Cb -0.08 -2.92 0.01 0.00 1.34 0.00 0.00 72.50 70.85 2kpq s THR 95 CO 0.14 0.00 2.60 -0.38 -0.54 0.00 0.00 174.62 176.45 2kpq n ILE 96 N -2.58 4.47 -3.48 2.99 2.08 -1.26 -4.71 119.36 116.87 2kpq n ILE 96 Ca 0.09 -3.30 0.01 0.00 0.56 0.00 0.00 62.75 60.11 2kpq n ILE 96 Cb 0.60 -2.44 -0.03 0.00 -0.75 0.00 0.00 39.64 37.02 2kpq n ILE 96 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 2kpq s ALA 97 N 1.20 -2.11 0.03 -1.39 0.00 -1.26 -5.17 121.76 113.06 2kpq s ALA 97 Ca 0.60 2.17 -0.01 0.00 0.00 0.00 0.00 51.96 54.71 2kpq s ALA 97 Cb 0.17 -1.90 -0.02 0.00 0.00 0.00 0.00 23.12 21.36 2kpq s ALA 97 CO -0.07 -1.06 -0.01 0.45 0.00 0.00 0.00 175.76 175.07 2kpq s SER 98 N 2.88 0.29 0.00 0.00 0.15 -1.26 -5.11 113.70 110.65 2kpq s SER 98 Ca 0.03 -0.62 0.00 0.00 0.70 0.00 0.00 55.95 56.06 2kpq s SER 98 Cb -0.13 0.14 0.00 0.00 -1.71 0.00 0.00 66.02 64.32 2kpq s SER 98 CO -0.20 -0.40 0.00 0.61 1.20 0.00 0.00 173.24 174.45 2kpq n GLY 99 N 1.12 -1.74 0.00 9.45 0.00 -1.26 -5.27 105.19 107.50 2kpq n GLY 99 Ca -0.21 -1.51 0.00 0.00 0.00 0.00 0.00 46.02 44.30 2kpq n GLY 99 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76