#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kgj s GLN 2 N 0.00 1.28 0.09 -2.82 -2.07 -1.26 -5.15 119.66 109.73 2kgj s GLN 2 Ca 0.00 -1.37 -0.30 0.00 -1.82 0.00 0.00 55.36 51.87 2kgj s GLN 2 Cb 0.00 0.36 -0.05 0.00 -1.09 0.00 0.00 33.01 32.23 2kgj s GLN 2 CO 0.00 -0.47 0.98 -1.25 -1.32 0.00 0.00 175.29 173.23 2kgj s PRO 3 N -4.06 4.66 0.76 9.60 0.04 -1.26 -4.96 135.00 139.79 2kgj s PRO 3 Ca 0.27 1.47 -0.11 0.00 0.04 0.00 0.00 61.00 62.67 2kgj s PRO 3 Cb 0.04 -3.39 0.05 0.00 0.04 0.00 0.00 34.50 31.24 2kgj s PRO 3 CO 0.07 0.14 1.09 1.14 0.04 0.00 0.00 177.00 179.48 2kgj s GLN 4 N 0.22 2.35 0.13 4.56 -2.07 -1.26 -4.47 119.66 119.12 2kgj s GLN 4 Ca 0.48 1.12 0.10 0.00 -1.82 0.00 0.00 55.36 55.24 2kgj s GLN 4 Cb -0.23 -1.91 -0.04 0.00 -1.09 0.00 0.00 33.01 29.74 2kgj s GLN 4 CO 0.30 -1.56 -0.23 1.03 -1.32 0.00 0.00 175.29 173.50 2kgj s ARG 5 N -4.93 1.29 -0.02 9.60 0.52 -0.19 0.70 118.95 125.92 2kgj s ARG 5 Ca 0.61 -1.31 0.02 0.00 -0.52 0.00 0.00 55.73 54.52 2kgj s ARG 5 Cb -0.17 -1.62 0.01 0.00 0.52 0.00 0.00 34.95 33.69 2kgj s ARG 5 CO 0.56 0.37 -0.05 0.99 0.02 0.00 0.00 175.30 177.19 2kgj s THR 6 N -1.30 0.48 -0.39 0.02 2.01 0.19 -1.61 115.64 115.04 2kgj s THR 6 Ca 0.12 -0.19 -0.14 0.00 0.31 0.00 0.00 61.69 61.79 2kgj s THR 6 Cb -0.09 -0.44 0.01 0.00 0.01 0.00 0.00 72.50 71.99 2kgj s THR 6 CO 0.06 0.16 0.27 -0.60 -0.69 0.00 0.00 174.62 173.82 2kgj s ARG 7 N 0.27 3.07 -0.07 4.92 3.52 -0.79 -1.23 118.95 128.65 2kgj s ARG 7 Ca -0.03 -0.94 -0.01 0.00 -0.13 0.00 0.00 55.73 54.62 2kgj s ARG 7 Cb -0.07 -3.89 -0.03 0.00 -1.56 0.00 0.00 34.95 29.40 2kgj s ARG 7 CO -0.00 -0.66 0.01 0.71 -0.81 0.00 0.00 175.30 174.54 2kgj s TYR 8 N 1.67 3.16 -0.12 5.12 2.02 -1.24 -1.24 117.35 126.72 2kgj s TYR 8 Ca 0.05 0.18 -0.00 0.00 -0.37 0.00 0.00 57.07 56.93 2kgj s TYR 8 Cb -0.19 -1.77 -0.02 0.00 -0.40 0.00 0.00 41.96 39.59 2kgj s TYR 8 CO 0.09 0.48 -0.11 -1.12 -1.57 0.00 0.00 175.55 173.32 2kgj s SER 9 N -1.04 4.21 -0.03 2.29 0.01 0.49 -2.22 113.70 117.41 2kgj s SER 9 Ca 0.15 -0.25 -0.03 0.00 1.31 0.00 0.00 55.95 57.13 2kgj s SER 9 Cb -0.11 -1.52 0.01 0.00 0.21 0.00 0.00 66.02 64.60 2kgj s SER 9 CO 0.04 0.20 0.09 0.27 0.41 0.00 0.00 173.24 174.25 2kgj s ILE 10 N 0.13 0.02 0.01 1.44 -5.25 -0.13 0.85 121.20 118.27 2kgj s ILE 10 Ca -0.05 -0.13 -0.01 0.00 -0.99 0.00 0.00 60.65 59.48 2kgj s ILE 10 Cb -0.15 -0.17 -0.01 0.00 2.95 0.00 0.00 42.46 45.08 2kgj s ILE 10 CO 0.04 -0.07 0.00 0.27 -1.79 0.00 0.00 174.94 173.39 2kgj s ILE 11 N -0.18 0.05 -0.19 8.37 -4.36 -0.18 -4.79 121.20 119.92 2kgj s ILE 11 Ca -0.02 -0.43 -0.08 0.00 -0.26 0.00 0.00 60.65 59.85 2kgj s ILE 11 Cb -0.02 -0.15 -0.04 0.00 1.25 0.00 0.00 42.46 43.50 2kgj s ILE 11 CO 0.00 -0.24 0.07 -1.58 0.24 0.00 0.00 174.94 173.44 2kgj s GLN 12 N -0.70 3.98 0.19 0.37 0.74 -1.26 0.05 119.66 123.03 2kgj s GLN 12 Ca -0.08 -0.34 0.07 0.00 0.05 0.00 0.00 55.36 55.06 2kgj s GLN 12 Cb -0.05 -3.26 -0.04 0.00 1.10 0.00 0.00 33.01 30.77 2kgj s GLN 12 CO -0.00 0.23 0.06 0.95 -0.55 0.00 0.00 175.29 175.98 2kgj s THR 13 N 0.49 4.00 0.04 -0.34 -4.23 0.73 -1.34 115.64 114.99 2kgj s THR 13 Ca 0.04 -1.39 -0.23 0.00 -1.18 0.00 0.00 61.69 58.92 2kgj s THR 13 Cb -0.13 -3.06 -0.16 0.00 1.34 0.00 0.00 72.50 70.50 2kgj s THR 13 CO 0.01 -0.18 1.49 0.11 -0.54 0.00 0.00 174.62 175.50 2kgj h LYS 14 N 2.34 0.10 -4.87 3.99 1.79 -1.88 -2.96 116.57 115.08 2kgj h LYS 14 Ca -0.47 -0.03 -0.42 0.00 -2.18 0.00 0.00 60.65 57.55 2kgj h LYS 14 Cb 1.21 -0.01 -0.14 0.00 -1.58 0.00 0.00 32.23 31.72 2kgj h LYS 14 CO 0.60 0.35 -0.54 0.95 -1.08 0.00 0.00 179.45 179.73 2kgj s THR 15 N -5.08 0.22 0.42 -0.16 -4.23 -1.26 -4.59 115.64 100.96 2kgj s THR 15 Ca -0.14 -2.00 0.12 0.00 -1.18 0.00 0.00 61.69 58.48 2kgj s THR 15 Cb 0.04 -2.49 0.18 0.00 1.34 0.00 0.00 72.50 71.58 2kgj s THR 15 CO 0.69 0.00 1.97 -0.08 -0.54 0.00 0.00 174.62 176.66 2kgj h GLU 16 N 2.20 0.16 -0.53 3.99 4.81 -1.97 -1.75 114.58 121.48 2kgj h GLU 16 Ca -0.31 -0.03 0.05 0.00 -0.13 0.00 0.00 59.36 58.94 2kgj h GLU 16 Cb 1.25 -0.02 -0.05 0.00 0.63 0.00 0.00 28.75 30.55 2kgj h GLU 16 CO 0.48 0.28 0.26 0.22 -0.73 0.00 0.00 179.01 179.51 2kgj h ASP 17 N 0.15 0.35 -0.46 1.04 3.58 -1.99 0.31 116.42 119.40 2kgj h ASP 17 Ca 0.03 0.04 -0.06 0.00 0.42 0.00 0.00 57.03 57.46 2kgj h ASP 17 Cb 0.29 -0.03 -0.02 0.00 1.72 0.00 0.00 39.33 41.30 2kgj h ASP 17 CO 0.02 0.24 0.05 -0.33 -2.88 0.00 0.00 179.24 176.34 2kgj h GLU 18 N 0.49 0.78 -0.27 0.28 4.39 -1.75 -1.38 114.58 117.13 2kgj h GLU 18 Ca 0.24 -0.22 0.00 0.00 0.34 0.00 0.00 59.36 59.73 2kgj h GLU 18 Cb 0.18 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 28.73 2kgj h GLU 18 CO -0.18 0.81 0.17 0.00 -1.16 0.00 0.00 179.01 178.64 2kgj h ALA 19 N 0.94 0.34 -0.94 3.43 0.00 -0.58 -0.60 119.26 121.84 2kgj h ALA 19 Ca 0.14 -0.01 0.08 0.00 0.00 0.00 0.00 54.91 55.11 2kgj h ALA 19 Cb 0.42 -0.10 -0.07 0.00 0.00 0.00 0.00 17.79 18.04 2kgj h ALA 19 CO 0.01 -0.20 0.59 0.87 0.00 0.00 0.00 179.25 180.52 2kgj h LYS 20 N 0.35 1.01 -0.57 0.00 6.56 -0.26 0.31 116.57 123.96 2kgj h LYS 20 Ca 0.10 -0.06 -0.05 0.00 -1.06 0.00 0.00 60.65 59.57 2kgj h LYS 20 Cb -0.03 -0.23 -0.03 0.00 -0.57 0.00 0.00 32.23 31.38 2kgj h LYS 20 CO -0.03 0.67 0.14 0.00 -2.06 0.00 0.00 179.45 178.17 2kgj h ALA 21 N 1.45 1.16 -0.05 3.86 0.00 -0.63 0.11 119.26 125.16 2kgj h ALA 21 Ca 0.42 -0.21 -0.03 0.00 0.00 0.00 0.00 54.91 55.08 2kgj h ALA 21 Cb 0.24 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.80 2kgj h ALA 21 CO -0.19 0.57 -0.10 0.28 0.00 0.00 0.00 179.25 179.80 2kgj h VAL 22 N 0.85 1.43 0.00 0.00 2.07 -0.13 -3.14 116.25 117.33 2kgj h VAL 22 Ca 0.19 -1.43 -0.09 0.00 0.82 0.00 0.00 66.70 66.18 2kgj h VAL 22 Cb 0.31 2.26 -0.01 0.00 -1.52 0.00 0.00 31.29 32.33 2kgj h VAL 22 CO -0.00 0.39 -0.42 0.17 0.02 0.00 0.00 177.57 177.73 2kgj h LEU 23 N -0.36 0.00 -0.57 2.57 8.10 -0.31 -2.23 115.31 122.50 2kgj h LEU 23 Ca 0.00 0.00 -0.01 0.00 0.11 0.00 0.00 57.88 57.98 2kgj h LEU 23 Cb 0.69 0.00 -0.03 0.00 -0.44 0.00 0.00 40.66 40.88 2kgj h LEU 23 CO 0.02 0.42 0.30 -0.78 -4.11 0.00 0.00 178.44 174.30 2kgj h ASP 24 N 0.00 0.72 -0.15 0.17 1.82 -0.82 0.98 116.42 119.14 2kgj h ASP 24 Ca -0.00 -0.10 -0.06 0.00 -0.39 0.00 0.00 57.03 56.47 2kgj h ASP 24 Cb 0.86 -0.18 -0.00 0.00 0.68 0.00 0.00 39.33 40.68 2kgj h ASP 24 CO 0.05 0.62 -0.14 -0.08 -1.61 0.00 0.00 179.24 178.08 2kgj h GLU 25 N 0.77 0.36 0.00 0.28 4.57 -1.44 -3.01 114.58 116.12 2kgj h GLU 25 Ca 0.20 -0.19 0.00 0.00 -1.18 0.00 0.00 59.36 58.19 2kgj h GLU 25 Cb 0.06 0.01 0.00 0.00 -0.16 0.00 0.00 28.75 28.66 2kgj h GLU 25 CO -0.03 0.74 0.00 1.47 -1.18 0.00 0.00 179.01 180.01 2kgj n LEU 26 N -4.56 0.59 0.21 1.64 -0.00 -0.87 -1.92 117.00 112.11 2kgj n LEU 26 Ca -0.06 0.62 0.06 0.00 -0.00 0.00 0.00 56.01 56.63 2kgj n LEU 26 Cb 0.36 -0.50 0.48 0.00 -0.00 0.00 0.00 43.42 43.76 2kgj n LEU 26 CO 0.39 -0.40 0.82 0.78 -0.00 0.00 0.00 177.39 178.98 2kgj h ASN 27 N 0.00 0.00 0.57 1.45 2.35 -0.65 0.31 115.58 119.60 2kgj h ASN 27 Ca 0.00 0.00 -0.18 0.00 -0.55 0.00 0.00 56.30 55.57 2kgj h ASN 27 Cb 0.45 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.81 2kgj h ASN 27 CO 0.00 0.27 -0.79 0.11 -1.65 0.00 0.00 177.43 175.37 2kgj h LYS 28 N 0.00 0.16 -0.48 0.81 6.56 -1.45 -3.48 116.57 118.69 2kgj h LYS 28 Ca -0.00 -0.16 0.00 0.00 -1.06 0.00 0.00 60.65 59.43 2kgj h LYS 28 Cb 0.54 0.04 0.00 0.00 -0.57 0.00 0.00 32.23 32.24 2kgj h LYS 28 CO 0.04 0.87 0.00 0.41 -2.06 0.00 0.00 179.45 178.70 2kgj n GLY 29 N 0.69 0.87 0.04 3.86 0.00 0.10 -5.02 105.19 105.72 2kgj n GLY 29 Ca -0.03 -0.60 -0.03 0.00 0.00 0.00 0.00 46.02 45.36 2kgj n GLY 29 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 2kgj h GLY 30 N 0.00 0.00 -7.07 -0.02 0.00 -1.80 -3.48 103.07 90.70 2kgj h GLY 30 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 47.33 46.98 2kgj h GLY 30 CO 0.00 0.00 -0.73 -0.35 0.00 0.00 0.00 176.54 175.46 2kgj s ASP 31 N -4.80 0.83 -0.02 0.19 2.15 -1.26 -5.00 116.67 108.77 2kgj s ASP 31 Ca -0.08 0.09 -0.08 0.00 0.43 0.00 0.00 52.55 52.91 2kgj s ASP 31 Cb 0.01 -0.09 -0.30 0.00 -0.30 0.00 0.00 42.92 42.25 2kgj s ASP 31 CO 0.12 -0.22 0.78 0.15 -0.17 0.00 0.00 175.17 175.83 2kgj h PHE 32 N 8.14 0.63 -0.93 -5.34 3.04 -1.94 -3.36 116.94 117.17 2kgj h PHE 32 Ca -0.21 -0.46 0.13 0.00 3.98 0.00 0.00 57.97 61.41 2kgj h PHE 32 Cb 1.12 -0.03 -0.08 0.00 2.56 0.00 0.00 35.95 39.53 2kgj h PHE 32 CO 0.48 1.54 0.60 0.00 -2.02 0.00 0.00 178.31 178.91 2kgj h ALA 33 N 0.28 1.68 -0.51 2.41 0.00 -1.95 -0.33 119.26 120.85 2kgj h ALA 33 Ca -0.29 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.58 2kgj h ALA 33 Cb 2.07 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 19.67 2kgj h ALA 33 CO 0.18 0.08 0.11 0.00 0.00 0.00 0.00 179.25 179.63 2kgj h ALA 34 N 1.57 0.67 -0.48 0.00 0.00 -1.89 -2.35 119.26 116.77 2kgj h ALA 34 Ca 0.46 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 55.10 2kgj h ALA 34 Cb 0.58 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 2kgj h ALA 34 CO -0.22 0.37 0.08 -0.07 0.00 0.00 0.00 179.25 179.40 2kgj h LEU 35 N 0.70 0.71 -0.49 0.00 3.38 -1.31 -2.88 115.31 115.42 2kgj h LEU 35 Ca 0.16 -0.14 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 2kgj h LEU 35 Cb 0.35 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 2kgj h LEU 35 CO 0.00 0.73 0.19 0.00 0.09 0.00 0.00 178.44 179.46 2kgj h ALA 36 N 1.36 0.64 0.00 1.53 0.00 -0.62 -3.13 119.26 119.05 2kgj h ALA 36 Ca 0.15 -0.15 -0.19 0.00 0.00 0.00 0.00 54.91 54.72 2kgj h ALA 36 Cb 0.33 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.90 2kgj h ALA 36 CO 0.01 0.25 -0.88 0.87 0.00 0.00 0.00 179.25 179.50 2kgj h LYS 37 N 0.66 0.01 0.02 0.00 6.56 -1.28 -3.25 116.57 119.29 2kgj h LYS 37 Ca 0.16 -0.01 -0.00 0.00 -1.06 0.00 0.00 60.65 59.74 2kgj h LYS 37 Cb 0.20 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.87 2kgj h LYS 37 CO -0.01 0.88 -0.01 0.93 -2.06 0.00 0.00 179.45 179.18 2kgj h GLU 38 N 0.01 -0.03 0.00 3.15 5.08 -1.46 -3.41 114.58 117.91 2kgj h GLU 38 Ca -0.01 0.00 -0.23 0.00 -1.00 0.00 0.00 59.36 58.12 2kgj h GLU 38 Cb 1.55 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 30.77 2kgj h GLU 38 CO 0.12 0.19 -2.20 1.17 -1.00 0.00 0.00 179.01 177.29 2kgj n LYS 39 N -4.77 0.68 -2.14 2.33 0.00 -1.19 -4.98 118.16 108.08 2kgj n LYS 39 Ca -0.03 -0.06 -0.41 0.00 0.00 0.00 0.00 58.31 57.82 2kgj n LYS 39 Cb 0.12 -1.54 -0.02 0.00 0.00 0.00 0.00 35.03 33.58 2kgj n LYS 39 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 2kgj s SER 40 N -5.19 6.81 0.00 3.14 0.15 -1.23 -4.84 113.70 112.54 2kgj s SER 40 Ca -0.09 2.59 0.28 0.00 0.70 0.00 0.00 55.95 59.43 2kgj s SER 40 Cb 0.09 -2.63 1.55 0.00 -1.71 0.00 0.00 66.02 63.31 2kgj s SER 40 CO 0.86 -0.55 2.01 0.00 1.20 0.00 0.00 173.24 176.76 2kgj n ALA 41 N 1.60 2.65 0.39 5.45 0.00 -0.45 -3.54 120.51 126.61 2kgj n ALA 41 Ca 0.03 -0.24 0.12 0.00 0.00 0.00 0.00 53.44 53.35 2kgj n ALA 41 Cb 0.42 -1.39 0.50 0.00 0.00 0.00 0.00 19.45 18.98 2kgj n ALA 41 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 2kgj n ASP 42 N -0.69 0.70 0.16 0.00 2.03 -1.26 -4.47 116.55 113.03 2kgj n ASP 42 Ca 0.21 0.67 0.08 0.00 0.52 0.00 0.00 54.79 56.27 2kgj n ASP 42 Cb 0.16 -0.82 0.42 0.00 -0.72 0.00 0.00 41.12 40.16 2kgj n ASP 42 CO 0.00 0.00 0.00 2.30 -1.92 0.00 0.00 177.20 177.58 2kgj n ILE 43 N -2.27 0.77 -0.32 5.18 -6.64 -1.23 0.77 119.36 115.62 2kgj n ILE 43 Ca 0.02 0.74 0.16 0.00 -1.77 0.00 0.00 62.75 61.90 2kgj n ILE 43 Cb 0.23 -1.74 0.41 0.00 -1.44 0.00 0.00 39.64 37.10 2kgj n ILE 43 CO 0.00 0.00 0.00 0.40 -1.77 0.00 0.00 176.55 175.18 2kgj h ILE 44 N 0.00 0.67 0.00 7.28 5.03 -1.92 -2.26 117.51 126.32 2kgj h ILE 44 Ca 0.00 -0.21 -0.19 0.00 -0.12 0.00 0.00 64.86 64.34 2kgj h ILE 44 Cb 0.40 0.02 -0.04 0.00 -3.03 0.00 0.00 36.82 34.17 2kgj h ILE 44 CO 0.00 0.11 -1.71 -1.20 -0.68 0.00 0.00 178.15 174.67 2kgj n SER 45 N -4.66 2.63 0.02 1.72 7.64 0.23 -4.63 113.62 116.56 2kgj n SER 45 Ca 0.22 -0.02 0.20 0.00 1.01 0.00 0.00 58.87 60.28 2kgj n SER 45 Cb 0.65 0.47 0.71 0.00 -1.01 0.00 0.00 64.21 65.03 2kgj n SER 45 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kgj h ALA 46 N 0.36 2.42 0.00 -0.43 0.00 -1.24 0.79 119.26 121.16 2kgj h ALA 46 Ca -0.28 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.61 2kgj h ALA 46 Cb 1.58 0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.41 2kgj h ALA 46 CO -0.00 -0.64 0.02 0.00 0.00 0.00 0.00 179.25 178.63 2kgj h ARG 47 N 0.00 0.00 -0.13 0.00 3.08 -1.67 0.42 114.38 116.08 2kgj h ARG 47 Ca 0.24 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.29 2kgj h ARG 47 Cb 1.00 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.05 2kgj h ARG 47 CO -0.00 0.00 0.00 0.09 -1.07 0.00 0.00 179.97 178.99 2kgj n ASN 48 N -2.29 0.73 0.00 7.04 3.02 0.27 -4.81 115.26 119.22 2kgj n ASN 48 Ca -0.01 -1.97 0.00 0.00 -0.03 0.00 0.00 54.58 52.56 2kgj n ASN 48 Cb 0.06 -0.09 0.00 0.00 -0.61 0.00 0.00 39.78 39.14 2kgj n ASN 48 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2kgj n GLY 49 N 0.73 1.06 2.45 7.41 0.00 0.12 -3.90 105.19 113.07 2kgj n GLY 49 Ca 0.05 -0.43 0.00 0.00 0.00 0.00 0.00 46.02 45.64 2kgj n GLY 49 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kgj n GLY 50 N -1.55 2.15 3.64 -0.02 0.00 0.41 -4.14 105.19 105.67 2kgj n GLY 50 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 2kgj n GLY 50 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kgj s ASP 51 N -3.51 6.63 0.36 1.61 2.15 -1.25 -0.95 116.67 121.71 2kgj s ASP 51 Ca 0.00 1.49 0.23 0.00 0.43 0.00 0.00 52.55 54.70 2kgj s ASP 51 Cb 0.00 -2.54 0.31 0.00 -0.30 0.00 0.00 42.92 40.40 2kgj s ASP 51 CO 0.00 -1.07 1.50 0.00 -0.17 0.00 0.00 175.17 175.44 2kgj h MET 52 N 9.55 0.00 0.00 4.34 -0.00 -1.75 -3.44 114.93 123.63 2kgj h MET 52 Ca -0.29 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.41 2kgj h MET 52 Cb 1.12 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.72 2kgj h MET 52 CO 1.01 0.00 0.00 0.41 -0.00 0.00 0.00 176.91 178.33 2kgj n GLY 53 N 1.14 1.32 3.60 -3.00 0.00 -1.26 -4.98 105.19 102.02 2kgj n GLY 53 Ca 0.03 -2.26 -0.42 0.00 0.00 0.00 0.00 46.02 43.37 2kgj n GLY 53 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 2kgj s TRP 54 N -1.30 3.10 0.20 1.61 0.52 -1.26 -3.61 118.94 118.19 2kgj s TRP 54 Ca 0.00 0.78 0.01 0.00 0.02 0.00 0.00 56.10 56.91 2kgj s TRP 54 Cb 0.00 -3.59 -0.04 0.00 -1.15 0.00 0.00 33.47 28.69 2kgj s TRP 54 CO 0.00 -0.79 0.37 -0.48 0.02 0.00 0.00 176.95 176.06 2kgj s LEU 55 N 3.40 4.26 0.04 2.99 0.05 -0.36 -4.92 118.68 124.14 2kgj s LEU 55 Ca 0.37 0.29 -0.07 0.00 0.05 0.00 0.00 54.13 54.78 2kgj s LEU 55 Cb -0.12 -3.06 -0.05 0.00 -2.05 0.00 0.00 46.19 40.91 2kgj s LEU 55 CO 0.18 -0.04 0.31 -1.61 -0.55 0.00 0.00 176.35 174.64 2kgj s GLU 56 N -3.45 3.62 0.37 1.48 2.02 -1.26 -0.64 118.70 120.85 2kgj s GLU 56 Ca 0.37 -0.03 -0.27 0.00 0.02 0.00 0.00 54.97 55.06 2kgj s GLU 56 Cb -0.11 -3.04 -0.10 0.00 0.10 0.00 0.00 34.13 30.99 2kgj s GLU 56 CO 0.29 0.61 1.34 0.34 0.02 0.00 0.00 175.26 177.86 2kgj s ASP 57 N -1.80 6.48 0.00 -0.19 -1.08 0.22 -1.73 116.67 118.56 2kgj s ASP 57 Ca 0.30 2.74 0.00 0.00 -0.52 0.00 0.00 52.55 55.07 2kgj s ASP 57 Cb -0.13 -2.65 0.00 0.00 -1.46 0.00 0.00 42.92 38.68 2kgj s ASP 57 CO 0.18 -0.74 0.00 0.00 0.52 0.00 0.00 175.17 175.12 2kgj n ALA 58 N 0.43 0.00 0.48 3.66 0.00 -1.26 -4.77 120.51 119.04 2kgj n ALA 58 Ca 0.02 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.52 2kgj n ALA 58 Cb 0.42 -0.57 0.05 0.00 0.00 0.00 0.00 19.45 19.34 2kgj n ALA 58 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 2kgj n THR 59 N -2.56 0.00 -2.29 0.00 -2.24 -0.71 -5.02 114.28 101.46 2kgj n THR 59 Ca 0.00 -0.50 -0.42 0.00 -2.27 0.00 0.00 64.05 60.86 2kgj n THR 59 Cb 0.18 1.24 -0.03 0.00 -2.10 0.00 0.00 70.33 69.62 2kgj n THR 59 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 2kgj s ILE 60 N -0.96 3.66 0.57 2.28 1.01 -1.24 -4.94 121.20 121.57 2kgj s ILE 60 Ca 0.13 1.19 -0.20 0.00 0.00 0.00 0.00 60.65 61.77 2kgj s ILE 60 Cb 0.10 -3.76 -0.04 0.00 0.01 0.00 0.00 42.46 38.76 2kgj s ILE 60 CO 0.15 0.09 1.23 -2.16 0.00 0.00 0.00 174.94 174.24 2kgj s PRO 61 N 1.12 3.11 0.59 2.79 0.04 -1.26 -4.82 135.00 136.56 2kgj s PRO 61 Ca 0.62 1.89 0.29 0.00 0.04 0.00 0.00 61.00 63.84 2kgj s PRO 61 Cb -0.33 -2.05 1.67 0.00 0.04 0.00 0.00 34.50 33.83 2kgj s PRO 61 CO 0.30 -1.12 2.09 -0.44 0.04 0.00 0.00 177.00 177.87 2kgj h ASP 62 N 1.14 0.00 -0.16 6.66 5.19 -1.98 -1.11 116.42 126.16 2kgj h ASP 62 Ca -0.50 0.00 0.03 0.00 -0.62 0.00 0.00 57.03 55.94 2kgj h ASP 62 Cb 1.29 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.77 2kgj h ASP 62 CO 0.56 0.00 -0.02 -0.08 -3.12 0.00 0.00 179.24 176.58 2kgj h GLU 63 N 0.00 0.03 0.00 3.56 4.81 -2.01 -2.39 114.58 118.58 2kgj h GLU 63 Ca 0.09 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.32 2kgj h GLU 63 Cb 0.53 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.90 2kgj h GLU 63 CO -0.00 0.02 -0.26 -0.07 -0.73 0.00 0.00 179.01 177.97 2kgj h LEU 64 N 0.03 0.00 -1.67 1.64 4.07 -1.59 -3.13 115.31 114.66 2kgj h LEU 64 Ca 0.08 -0.08 -0.02 0.00 0.08 0.00 0.00 57.88 57.94 2kgj h LEU 64 Cb 0.10 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 41.83 2kgj h LEU 64 CO -0.14 0.04 0.04 0.11 -1.08 0.00 0.00 178.44 177.41 2kgj h LYS 65 N 0.00 0.25 -0.00 1.13 1.57 -0.90 -1.62 116.57 117.00 2kgj h LYS 65 Ca 0.00 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 2kgj h LYS 65 Cb 0.76 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.02 2kgj h LYS 65 CO 0.00 0.24 -0.09 0.09 -0.57 0.00 0.00 179.45 179.12 2kgj n ASN 66 N -4.43 0.34 0.11 0.86 3.02 -1.04 -3.72 115.26 110.39 2kgj n ASN 66 Ca -0.00 -0.42 -0.02 0.00 -0.03 0.00 0.00 54.58 54.11 2kgj n ASN 66 Cb 0.14 -0.13 0.23 0.00 -0.61 0.00 0.00 39.78 39.42 2kgj n ASN 66 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2kgj h ALA 67 N 3.52 1.12 -0.38 5.41 0.00 -1.40 -3.47 119.26 124.07 2kgj h ALA 67 Ca 0.00 -0.42 -0.16 0.00 0.00 0.00 0.00 54.91 54.33 2kgj h ALA 67 Cb 0.35 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 17.99 2kgj h ALA 67 CO 0.00 0.59 -0.15 0.41 0.00 0.00 0.00 179.25 180.10 2kgj n GLY 68 N -0.18 0.96 3.43 0.00 0.00 -1.24 -4.93 105.19 103.23 2kgj n GLY 68 Ca -0.02 -0.43 -0.44 0.00 0.00 0.00 0.00 46.02 45.13 2kgj n GLY 68 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2kgj s LEU 69 N -1.80 5.35 -0.07 0.99 1.43 -1.26 -4.69 118.68 118.62 2kgj s LEU 69 Ca 0.00 -2.71 0.18 0.00 -1.03 0.00 0.00 54.13 50.57 2kgj s LEU 69 Cb 0.00 -2.36 -0.27 0.00 0.03 0.00 0.00 46.19 43.59 2kgj s LEU 69 CO 0.00 -0.79 0.32 0.29 0.23 0.00 0.00 176.35 176.40 2kgj n LYS 70 N 5.48 0.73 -3.32 1.70 4.76 -1.26 -4.94 118.16 121.31 2kgj n LYS 70 Ca 0.29 -0.13 -0.39 0.00 -2.87 0.00 0.00 58.31 55.21 2kgj n LYS 70 Cb 0.45 -1.45 -0.08 0.00 -1.84 0.00 0.00 35.03 32.11 2kgj n LYS 70 CO 0.00 0.00 0.00 -1.21 -1.37 0.00 0.00 177.40 174.82 2kgj s GLU 71 N -3.07 4.05 0.15 1.97 2.02 -1.26 -5.01 118.70 117.54 2kgj s GLU 71 Ca -0.07 0.18 -0.31 0.00 0.02 0.00 0.00 54.97 54.78 2kgj s GLU 71 Cb 0.10 -3.65 -0.09 0.00 0.10 0.00 0.00 34.13 30.59 2kgj s GLU 71 CO 0.77 -0.30 1.49 0.21 0.02 0.00 0.00 175.26 177.44 2kgj s LYS 72 N 2.15 4.26 0.00 1.61 2.20 -1.26 -2.17 119.74 126.53 2kgj s LYS 72 Ca 0.18 2.24 0.00 0.00 -0.36 0.00 0.00 55.97 58.03 2kgj s LYS 72 Cb -0.16 -3.19 0.00 0.00 -1.51 0.00 0.00 37.83 32.97 2kgj s LYS 72 CO 0.09 -0.53 0.00 0.41 -0.36 0.00 0.00 175.35 174.97 2kgj n GLY 73 N 3.60 1.17 3.67 5.54 0.00 -1.24 -5.06 105.19 112.86 2kgj n GLY 73 Ca 0.13 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.72 2kgj n GLY 73 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2kgj s GLN 74 N -0.64 4.31 0.27 1.61 0.74 -0.92 -4.90 119.66 120.13 2kgj s GLN 74 Ca 0.00 1.48 0.02 0.00 0.05 0.00 0.00 55.36 56.91 2kgj s GLN 74 Cb 0.00 -3.63 -0.05 0.00 1.10 0.00 0.00 33.01 30.43 2kgj s GLN 74 CO 0.00 -0.53 0.08 -0.48 -0.55 0.00 0.00 175.29 173.81 2kgj s LEU 75 N 2.79 1.79 -0.12 3.68 0.05 -1.26 -2.39 118.68 123.21 2kgj s LEU 75 Ca 0.49 -1.37 -0.00 0.00 0.05 0.00 0.00 54.13 53.30 2kgj s LEU 75 Cb -0.19 -0.07 -0.00 0.00 -2.05 0.00 0.00 46.19 43.87 2kgj s LEU 75 CO 0.14 -0.69 0.10 -0.24 -0.55 0.00 0.00 176.35 175.10 2kgj n SER 76 N -0.50 -2.15 -4.42 1.48 2.88 -1.23 -5.04 113.62 104.64 2kgj n SER 76 Ca -0.01 -0.07 -0.43 0.00 -1.33 0.00 0.00 58.87 57.04 2kgj n SER 76 Cb 0.66 -0.97 -0.10 0.00 -0.75 0.00 0.00 64.21 63.06 2kgj n SER 76 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 2kgj s GLY 77 N -3.11 2.00 -0.36 0.46 0.00 -1.05 -4.98 107.32 100.29 2kgj s GLY 77 Ca 0.01 -1.82 -0.14 0.00 0.00 0.00 0.00 44.72 42.77 2kgj s GLY 77 CO 0.07 0.94 0.29 0.14 0.00 0.00 0.00 173.10 174.55 2kgj s VAL 78 N 1.64 5.24 -0.34 1.40 1.01 -1.26 -0.70 120.40 127.39 2kgj s VAL 78 Ca 0.04 -0.27 -0.14 0.00 0.00 0.00 0.00 61.98 61.61 2kgj s VAL 78 Cb -0.20 -3.81 -0.02 0.00 0.00 0.00 0.00 36.38 32.35 2kgj s VAL 78 CO 0.08 -0.13 0.29 -0.63 0.00 0.00 0.00 175.10 174.71 2kgj s ILE 79 N 1.80 5.24 -0.39 2.22 1.01 0.48 -4.95 121.20 126.62 2kgj s ILE 79 Ca 0.07 -0.12 -0.28 0.00 0.00 0.00 0.00 60.65 60.32 2kgj s ILE 79 Cb -0.18 -3.76 0.02 0.00 0.01 0.00 0.00 42.46 38.56 2kgj s ILE 79 CO 0.11 -0.04 1.05 -0.75 0.00 0.00 0.00 174.94 175.31 2kgj s LYS 80 N 1.83 3.88 0.23 2.79 2.36 -1.26 -1.85 119.74 127.72 2kgj s LYS 80 Ca 0.08 0.76 0.08 0.00 -2.55 0.00 0.00 55.97 54.34 2kgj s LYS 80 Cb -0.17 -3.81 -0.05 0.00 -1.05 0.00 0.00 37.83 32.75 2kgj s LYS 80 CO 0.11 -1.08 -0.13 0.45 1.55 0.00 0.00 175.35 176.25 2kgj s SER 81 N 1.99 2.70 0.33 1.43 0.15 -0.69 -5.03 113.70 114.58 2kgj s SER 81 Ca 0.44 -1.05 0.17 0.00 0.70 0.00 0.00 55.95 56.21 2kgj s SER 81 Cb -0.10 -0.16 0.47 0.00 -1.71 0.00 0.00 66.02 64.52 2kgj s SER 81 CO 0.22 -0.18 1.64 -1.28 1.20 0.00 0.00 173.24 174.83 2kgj h SER 82 N 2.48 0.00 0.99 5.45 0.87 -2.04 -2.85 113.55 118.46 2kgj h SER 82 Ca -0.39 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.17 2kgj h SER 82 Cb 1.23 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.19 2kgj h SER 82 CO 0.63 0.45 0.00 1.33 -0.53 0.00 0.00 176.83 178.71 2kgj n VAL 83 N -3.46 0.05 -0.63 2.23 0.24 -1.26 -5.00 118.33 110.49 2kgj n VAL 83 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 2kgj n VAL 83 Cb 0.59 -0.52 0.00 0.00 -1.47 0.00 0.00 33.84 32.44 2kgj n VAL 83 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2kgj n GLY 84 N 1.44 0.70 3.31 7.63 0.00 -1.08 -5.00 105.19 112.19 2kgj n GLY 84 Ca 0.07 -1.78 -0.33 0.00 0.00 0.00 0.00 46.02 43.99 2kgj n GLY 84 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2kgj s PHE 85 N -2.66 2.72 -0.14 1.61 0.40 -1.12 -1.71 117.98 117.08 2kgj s PHE 85 Ca 0.00 -0.83 -0.06 0.00 -0.60 0.00 0.00 56.93 55.45 2kgj s PHE 85 Cb 0.00 -1.80 -0.04 0.00 0.51 0.00 0.00 43.02 41.69 2kgj s PHE 85 CO 0.00 -0.31 0.06 -1.17 0.70 0.00 0.00 175.22 174.50 2kgj s LEU 86 N 0.39 3.86 -0.23 -0.37 2.96 -0.77 -0.19 118.68 124.33 2kgj s LEU 86 Ca -0.13 0.18 -0.06 0.00 -0.22 0.00 0.00 54.13 53.90 2kgj s LEU 86 Cb -0.17 -1.94 -0.02 0.00 0.50 0.00 0.00 46.19 44.56 2kgj s LEU 86 CO 0.06 0.29 0.03 -0.63 -1.32 0.00 0.00 176.35 174.78 2kgj s ILE 87 N -0.30 4.08 -0.09 6.68 -1.09 0.11 -0.39 121.20 130.20 2kgj s ILE 87 Ca 0.08 -0.26 -0.00 0.00 -2.23 0.00 0.00 60.65 58.25 2kgj s ILE 87 Cb -0.12 -2.88 -0.03 0.00 -1.58 0.00 0.00 42.46 37.85 2kgj s ILE 87 CO 0.02 0.38 -0.07 0.54 -1.23 0.00 0.00 174.94 174.58 2kgj s VAL 88 N 1.41 3.68 0.02 2.92 0.11 0.13 -1.01 120.40 127.67 2kgj s VAL 88 Ca 0.05 -0.47 0.04 0.00 -2.93 0.00 0.00 61.98 58.66 2kgj s VAL 88 Cb -0.15 -2.53 -0.02 0.00 -1.53 0.00 0.00 36.38 32.16 2kgj s VAL 88 CO 0.02 0.57 -0.11 -0.60 -3.33 0.00 0.00 175.10 171.65 2kgj s ARG 89 N -0.52 0.79 -0.43 1.54 3.52 0.25 -2.53 118.95 121.57 2kgj s ARG 89 Ca 0.08 -0.61 -0.20 0.00 -0.13 0.00 0.00 55.73 54.87 2kgj s ARG 89 Cb -0.12 -0.75 0.02 0.00 -1.56 0.00 0.00 34.95 32.55 2kgj s ARG 89 CO 0.02 0.19 0.58 -0.51 -0.81 0.00 0.00 175.30 174.77 2kgj s LEU 90 N -0.91 4.58 -0.11 -0.88 1.43 -1.01 -0.38 118.68 121.40 2kgj s LEU 90 Ca 0.00 -0.40 -0.17 0.00 -1.03 0.00 0.00 54.13 52.53 2kgj s LEU 90 Cb -0.07 -2.63 -0.15 0.00 0.03 0.00 0.00 46.19 43.37 2kgj s LEU 90 CO 0.01 -0.70 0.49 -0.78 0.23 0.00 0.00 176.35 175.60 2kgj h ASP 91 N 8.80 -0.02 -5.09 2.29 1.82 -1.52 -3.29 116.42 119.41 2kgj h ASP 91 Ca -0.26 -0.54 -0.01 0.00 -0.39 0.00 0.00 57.03 55.83 2kgj h ASP 91 Cb 1.10 0.01 -0.09 0.00 0.68 0.00 0.00 39.33 41.03 2kgj h ASP 91 CO 0.86 0.73 0.06 -0.62 -1.61 0.00 0.00 179.24 178.65 2kgj s ASP 92 N -5.87 -0.26 -0.06 2.28 2.15 -1.20 -4.77 116.67 108.94 2kgj s ASP 92 Ca -0.11 -0.53 0.02 0.00 0.43 0.00 0.00 52.55 52.36 2kgj s ASP 92 Cb -0.01 0.61 0.02 0.00 -0.30 0.00 0.00 42.92 43.23 2kgj s ASP 92 CO 0.40 -1.11 -0.09 -0.63 -0.17 0.00 0.00 175.17 173.57 2kgj s ILE 93 N -3.89 0.91 -0.05 4.11 -1.09 -1.26 -1.88 121.20 118.05 2kgj s ILE 93 Ca 0.11 -0.33 0.02 0.00 -2.23 0.00 0.00 60.65 58.21 2kgj s ILE 93 Cb -0.02 -0.87 0.01 0.00 -1.58 0.00 0.00 42.46 40.00 2kgj s ILE 93 CO -0.00 0.31 -0.11 0.00 -1.23 0.00 0.00 174.94 173.91 2kgj s GLN 94 N 0.84 1.38 -0.80 2.79 -2.07 -0.63 -5.03 119.66 116.15 2kgj s GLN 94 Ca -0.12 -0.35 -0.05 0.00 -1.82 0.00 0.00 55.36 53.02 2kgj s GLN 94 Cb -0.15 -1.20 0.04 0.00 -1.09 0.00 0.00 33.01 30.61 2kgj s GLN 94 CO 0.01 0.05 2.73 0.00 -1.32 0.00 0.00 175.29 176.77 2kgj n ALA 95 N 3.66 6.65 0.00 2.60 0.00 -1.26 -1.03 120.51 131.14 2kgj n ALA 95 Ca -0.22 -3.33 0.00 0.00 0.00 0.00 0.00 53.44 49.89 2kgj n ALA 95 Cb 0.52 -2.47 0.00 0.00 0.00 0.00 0.00 19.45 17.50 2kgj n ALA 95 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kgj n ALA 96 N 1.53 0.00 0.25 0.00 0.00 -1.26 -4.28 120.51 116.75 2kgj n ALA 96 Ca 0.55 0.00 0.10 0.00 0.00 0.00 0.00 53.44 54.09 2kgj n ALA 96 Cb 0.46 0.00 0.67 0.00 0.00 0.00 0.00 19.45 20.58 2kgj n ALA 96 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 2kgj h HIS 97 N 0.00 0.00 -1.34 0.00 -0.00 -1.90 -3.41 115.15 108.50 2kgj h HIS 97 Ca 0.00 0.00 -0.39 0.00 -0.00 0.00 0.00 60.37 59.98 2kgj h HIS 97 Cb 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 27.41 27.37 2kgj h HIS 97 CO 0.00 0.11 1.04 -1.58 -0.00 0.00 0.00 177.93 177.51 2kgj s HIS 98 N -4.49 1.66 0.00 5.26 5.65 -1.26 -3.61 115.29 118.50 2kgj s HIS 98 Ca -0.04 0.83 0.00 0.00 0.25 0.00 0.00 55.06 56.10 2kgj s HIS 98 Cb 0.15 -4.01 0.00 0.00 -1.18 0.00 0.00 32.58 27.54 2kgj s HIS 98 CO 0.62 -2.05 0.00 1.58 -0.65 0.00 0.00 174.74 174.25 2kgj n HIS 99 N 13.76 -1.28 0.19 3.88 -0.00 -1.26 -4.87 115.22 125.64 2kgj n HIS 99 Ca 0.31 0.01 0.00 0.00 -0.00 0.00 0.00 57.72 58.04 2kgj n HIS 99 Cb 0.50 0.28 0.00 0.00 -0.00 0.00 0.00 29.99 30.76 2kgj n HIS 99 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kgj n HIS 100 N -2.26 -3.57 -3.33 1.57 -0.00 -1.24 -5.10 115.22 101.29 2kgj n HIS 100 Ca 0.00 1.00 0.02 0.00 -0.00 0.00 0.00 57.72 58.74 2kgj n HIS 100 Cb 0.00 2.19 -0.02 0.00 -0.00 0.00 0.00 29.99 32.15 2kgj n HIS 100 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2kgj s HIS 101 N -2.00 -1.28 0.00 1.57 5.65 -1.25 -5.12 115.29 112.86 2kgj s HIS 101 Ca 0.00 1.69 0.00 0.00 0.25 0.00 0.00 55.06 57.00 2kgj s HIS 101 Cb 0.00 0.57 0.00 0.00 -1.18 0.00 0.00 32.58 31.97 2kgj s HIS 101 CO 0.00 -0.67 0.37 0.72 -0.65 0.00 0.00 174.74 174.51