#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 2.04 0.31 1.09 -2.07 -1.26 -5.12 119.66 114.64 2kgj s GLN 2 Ca 0.00 -1.79 -0.27 0.00 -1.82 0.00 0.00 55.36 51.48 2kgj s GLN 2 Cb 0.00 -1.89 -0.10 0.00 -1.09 0.00 0.00 33.01 29.93 2kgj s GLN 2 CO 0.00 0.13 0.96 -1.25 -1.32 0.00 0.00 175.29 173.80 2kgj s PRO 3 N -3.70 4.63 0.73 9.60 0.04 -1.26 -5.02 135.00 140.02 2kgj s PRO 3 Ca 0.35 1.40 -0.12 0.00 0.04 0.00 0.00 61.00 62.66 2kgj s PRO 3 Cb 0.01 -2.92 0.03 0.00 0.04 0.00 0.00 34.50 31.66 2kgj s PRO 3 CO 0.19 0.31 1.09 1.14 0.04 0.00 0.00 177.00 179.77 2kgj s GLN 4 N -1.84 2.49 -0.05 4.56 -2.07 -1.26 -4.62 119.66 116.86 2kgj s GLN 4 Ca 0.48 1.22 0.05 0.00 -1.82 0.00 0.00 55.36 55.29 2kgj s GLN 4 Cb -0.21 -1.92 -0.01 0.00 -1.09 0.00 0.00 33.01 29.78 2kgj s GLN 4 CO 0.27 -1.47 -0.22 1.03 -1.32 0.00 0.00 175.29 173.58 2kgj s ARG 5 N -4.66 2.25 -0.04 9.60 0.52 0.13 0.85 118.95 127.59 2kgj s ARG 5 Ca 0.63 -0.79 0.07 0.00 -0.52 0.00 0.00 55.73 55.11 2kgj s ARG 5 Cb -0.18 -1.92 -0.01 0.00 0.52 0.00 0.00 34.95 33.35 2kgj s ARG 5 CO 0.51 0.33 -0.25 0.99 0.02 0.00 0.00 175.30 176.91 2kgj s THR 6 N -0.09 2.00 -0.41 0.02 2.01 0.45 -1.00 115.64 118.62 2kgj s THR 6 Ca -0.03 -1.06 -0.17 0.00 0.31 0.00 0.00 61.69 60.73 2kgj s THR 6 Cb -0.13 -1.68 0.02 0.00 0.01 0.00 0.00 72.50 70.72 2kgj s THR 6 CO 0.03 0.56 0.45 -0.60 -0.69 0.00 0.00 174.62 174.37 2kgj s ARG 7 N -0.35 3.19 -0.09 4.92 3.52 -0.90 -1.37 118.95 127.87 2kgj s ARG 7 Ca 0.02 -0.66 -0.01 0.00 -0.13 0.00 0.00 55.73 54.95 2kgj s ARG 7 Cb -0.12 -3.94 -0.03 0.00 -1.56 0.00 0.00 34.95 29.30 2kgj s ARG 7 CO 0.02 -0.82 -0.04 0.71 -0.81 0.00 0.00 175.30 174.35 2kgj s TYR 8 N 2.19 3.01 -0.13 5.12 2.02 -1.21 -1.49 117.35 126.86 2kgj s TYR 8 Ca 0.13 -0.01 -0.02 0.00 -0.37 0.00 0.00 57.07 56.79 2kgj s TYR 8 Cb -0.17 -1.79 -0.03 0.00 -0.40 0.00 0.00 41.96 39.58 2kgj s TYR 8 CO 0.14 0.28 -0.05 -1.12 -1.57 0.00 0.00 175.55 173.22 2kgj s SER 9 N -0.55 4.70 -0.02 2.29 0.01 0.69 -0.82 113.70 120.00 2kgj s SER 9 Ca 0.09 -0.12 -0.04 0.00 1.31 0.00 0.00 55.95 57.19 2kgj s SER 9 Cb -0.12 -1.63 0.00 0.00 0.21 0.00 0.00 66.02 64.48 2kgj s SER 9 CO 0.02 0.22 0.09 0.27 0.41 0.00 0.00 173.24 174.24 2kgj s ILE 10 N 0.08 0.04 0.01 1.44 -5.25 0.54 0.57 121.20 118.62 2kgj s ILE 10 Ca -0.01 -0.30 -0.00 0.00 -0.99 0.00 0.00 60.65 59.35 2kgj s ILE 10 Cb -0.14 -0.23 -0.01 0.00 2.95 0.00 0.00 42.46 45.03 2kgj s ILE 10 CO 0.03 -0.17 -0.01 0.27 -1.79 0.00 0.00 174.94 173.27 2kgj s ILE 11 N -0.51 0.07 -0.29 8.37 -4.36 -0.88 -4.74 121.20 118.86 2kgj s ILE 11 Ca -0.06 -0.59 -0.14 0.00 -0.26 0.00 0.00 60.65 59.60 2kgj s ILE 11 Cb -0.04 -0.18 -0.03 0.00 1.25 0.00 0.00 42.46 43.46 2kgj s ILE 11 CO 0.00 -0.33 0.31 -1.58 0.24 0.00 0.00 174.94 173.59 2kgj s GLN 12 N -0.96 3.87 0.18 0.37 0.74 -1.26 -1.27 119.66 121.33 2kgj s GLN 12 Ca -0.10 -0.19 0.00 0.00 0.05 0.00 0.00 55.36 55.12 2kgj s GLN 12 Cb -0.07 -3.70 -0.04 0.00 1.10 0.00 0.00 33.01 30.31 2kgj s GLN 12 CO -0.01 -0.31 0.35 0.95 -0.55 0.00 0.00 175.29 175.72 2kgj s THR 13 N 1.96 5.25 0.22 -0.34 -4.23 0.12 -0.46 115.64 118.16 2kgj s THR 13 Ca 0.12 -0.48 -0.04 0.00 -1.18 0.00 0.00 61.69 60.10 2kgj s THR 13 Cb -0.16 -3.73 0.05 0.00 1.34 0.00 0.00 72.50 70.00 2kgj s THR 13 CO 0.11 -0.13 1.65 0.11 -0.54 0.00 0.00 174.62 175.81 2kgj h LYS 14 N 2.08 0.80 -3.62 3.99 1.79 -1.87 -2.87 116.57 116.87 2kgj h LYS 14 Ca -0.48 -0.30 -0.07 0.00 -2.18 0.00 0.00 60.65 57.62 2kgj h LYS 14 Cb 1.19 -0.05 -0.08 0.00 -1.58 0.00 0.00 32.23 31.71 2kgj h LYS 14 CO 0.68 0.91 -0.08 0.99 -1.08 0.00 0.00 179.45 180.87 2kgj s THR 15 N -4.70 0.00 0.35 -0.16 2.01 -1.26 -4.69 115.64 107.19 2kgj s THR 15 Ca -0.09 -1.38 0.04 0.00 0.31 0.00 0.00 61.69 60.56 2kgj s THR 15 Cb 0.13 -2.27 0.22 0.00 0.01 0.00 0.00 72.50 70.59 2kgj s THR 15 CO 0.83 0.00 1.96 -0.08 -0.69 0.00 0.00 174.62 176.64 2kgj h GLU 16 N 2.21 0.66 -0.74 4.92 4.81 -1.95 -0.94 114.58 123.56 2kgj h GLU 16 Ca -0.26 -0.08 0.07 0.00 -0.13 0.00 0.00 59.36 58.96 2kgj h GLU 16 Cb 1.25 -0.13 -0.06 0.00 0.63 0.00 0.00 28.75 30.44 2kgj h GLU 16 CO 0.35 0.53 0.42 0.22 -0.73 0.00 0.00 179.01 179.80 2kgj h ASP 17 N 0.67 0.62 -0.80 1.04 1.82 -2.00 -0.54 116.42 117.23 2kgj h ASP 17 Ca 0.17 0.03 -0.01 0.00 -0.39 0.00 0.00 57.03 56.83 2kgj h ASP 17 Cb 0.09 -0.09 -0.04 0.00 0.68 0.00 0.00 39.33 39.98 2kgj h ASP 17 CO -0.02 0.39 0.44 -0.33 -1.61 0.00 0.00 179.24 178.11 2kgj h GLU 18 N 0.75 1.12 -0.81 0.28 4.39 -1.59 -2.38 114.58 116.33 2kgj h GLU 18 Ca 0.34 -0.13 -0.00 0.00 0.34 0.00 0.00 59.36 59.91 2kgj h GLU 18 Cb 0.23 -0.22 -0.04 0.00 -0.10 0.00 0.00 28.75 28.63 2kgj h GLU 18 CO -0.20 0.82 0.49 0.00 -1.16 0.00 0.00 179.01 178.96 2kgj h ALA 19 N 1.23 1.03 -0.29 3.43 0.00 -0.44 -2.40 119.26 121.82 2kgj h ALA 19 Ca 0.28 -0.09 0.05 0.00 0.00 0.00 0.00 54.91 55.15 2kgj h ALA 19 Cb 0.03 -0.33 -0.04 0.00 0.00 0.00 0.00 17.79 17.44 2kgj h ALA 19 CO -0.05 0.49 0.01 0.87 0.00 0.00 0.00 179.25 180.57 2kgj h LYS 20 N 1.11 0.10 -0.10 0.00 1.79 -0.64 0.33 116.57 119.15 2kgj h LYS 20 Ca 0.29 -0.01 -0.05 0.00 -2.18 0.00 0.00 60.65 58.71 2kgj h LYS 20 Cb -0.05 -0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 30.57 2kgj h LYS 20 CO -0.06 0.06 -0.15 0.00 -1.08 0.00 0.00 179.45 178.22 2kgj h ALA 21 N 1.25 1.55 0.04 3.86 0.00 -1.25 -1.04 119.26 123.67 2kgj h ALA 21 Ca 0.14 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 2kgj h ALA 21 Cb 0.18 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.90 2kgj h ALA 21 CO -0.23 0.32 -0.02 0.28 0.00 0.00 0.00 179.25 179.61 2kgj h VAL 22 N 0.16 1.35 -0.04 0.00 2.07 -0.83 -3.32 116.25 115.63 2kgj h VAL 22 Ca 0.03 -1.50 -0.06 0.00 0.82 0.00 0.00 66.70 65.99 2kgj h VAL 22 Cb 0.37 2.31 -0.01 0.00 -1.52 0.00 0.00 31.29 32.45 2kgj h VAL 22 CO 0.02 0.37 -0.25 0.17 0.02 0.00 0.00 177.57 177.90 2kgj h LEU 23 N -0.74 0.07 0.21 2.57 8.10 -0.16 -2.52 115.31 122.84 2kgj h LEU 23 Ca -0.01 -0.02 0.00 0.00 0.11 0.00 0.00 57.88 57.97 2kgj h LEU 23 Cb 0.64 -0.02 -0.02 0.00 -0.44 0.00 0.00 40.66 40.82 2kgj h LEU 23 CO 0.01 0.33 -0.22 -0.78 -4.11 0.00 0.00 178.44 173.66 2kgj h ASP 24 N 0.07 -0.60 0.39 0.17 1.82 -1.29 0.61 116.42 117.59 2kgj h ASP 24 Ca 0.01 0.06 -0.18 0.00 -0.39 0.00 0.00 57.03 56.53 2kgj h ASP 24 Cb 0.48 0.21 -0.01 0.00 0.68 0.00 0.00 39.33 40.69 2kgj h ASP 24 CO 0.03 -0.33 -0.74 -0.08 -1.61 0.00 0.00 179.24 176.52 2kgj h GLU 25 N -0.47 0.29 0.00 0.28 4.81 -1.63 -2.71 114.58 115.16 2kgj h GLU 25 Ca 0.00 -0.25 -0.02 0.00 -0.13 0.00 0.00 59.36 58.97 2kgj h GLU 25 Cb 0.44 0.05 -0.00 0.00 0.63 0.00 0.00 28.75 29.88 2kgj h GLU 25 CO -0.06 0.90 -0.08 1.37 -0.73 0.00 0.00 179.01 180.41 2kgj h LEU 26 N 0.20 0.00 -0.93 1.64 8.10 -1.30 -1.42 115.31 121.59 2kgj h LEU 26 Ca -0.03 0.00 -0.11 0.00 0.11 0.00 0.00 57.88 57.85 2kgj h LEU 26 Cb 1.31 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 41.51 2kgj h LEU 26 CO 0.12 0.08 -0.53 0.78 -4.11 0.00 0.00 178.44 174.79 2kgj h ASN 27 N 0.00 0.02 0.33 0.17 2.35 -0.56 -1.65 115.58 116.24 2kgj h ASN 27 Ca -0.00 -0.01 -0.11 0.00 -0.55 0.00 0.00 56.30 55.63 2kgj h ASN 27 Cb 0.72 -0.01 -0.01 0.00 0.05 0.00 0.00 38.32 39.07 2kgj h ASN 27 CO 0.01 0.54 -0.45 0.11 -1.65 0.00 0.00 177.43 175.99 2kgj h LYS 28 N 0.01 0.15 -0.29 0.81 6.56 -1.11 -3.48 116.57 119.23 2kgj h LYS 28 Ca -0.00 -0.08 0.00 0.00 -1.06 0.00 0.00 60.65 59.51 2kgj h LYS 28 Cb 0.94 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.60 2kgj h LYS 28 CO 0.07 0.58 0.00 0.41 -2.06 0.00 0.00 179.45 178.45 2kgj n GLY 29 N -0.14 0.63 0.04 3.86 0.00 -0.62 -5.00 105.19 103.96 2kgj n GLY 29 Ca -0.02 -0.77 -0.03 0.00 0.00 0.00 0.00 46.02 45.21 2kgj n GLY 29 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2kgj n GLY 30 N -0.83 -0.77 2.69 -0.02 0.00 -1.25 -4.95 105.19 100.06 2kgj n GLY 30 Ca 0.00 -0.10 -0.20 0.00 0.00 0.00 0.00 46.02 45.72 2kgj n GLY 30 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kgj s ASP 31 N -4.79 1.23 0.04 1.61 2.15 -1.26 -4.99 116.67 110.66 2kgj s ASP 31 Ca -0.09 0.03 0.07 0.00 0.43 0.00 0.00 52.55 52.99 2kgj s ASP 31 Cb 0.01 -0.09 -0.23 0.00 -0.30 0.00 0.00 42.92 42.31 2kgj s ASP 31 CO 0.13 -0.26 0.98 0.15 -0.17 0.00 0.00 175.17 176.00 2kgj h PHE 32 N 8.43 0.09 -0.43 -5.34 3.04 -1.92 -3.33 116.94 117.48 2kgj h PHE 32 Ca -0.13 -0.07 -0.00 0.00 3.98 0.00 0.00 57.97 61.75 2kgj h PHE 32 Cb 1.12 -0.00 -0.02 0.00 2.56 0.00 0.00 35.95 39.61 2kgj h PHE 32 CO 0.43 1.08 0.25 0.00 -2.02 0.00 0.00 178.31 178.04 2kgj h ALA 33 N 0.89 1.63 -0.53 2.41 0.00 -1.92 -0.94 119.26 120.80 2kgj h ALA 33 Ca -0.15 -0.06 -0.10 0.00 0.00 0.00 0.00 54.91 54.60 2kgj h ALA 33 Cb 1.90 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 19.50 2kgj h ALA 33 CO 0.12 0.32 -0.06 0.00 0.00 0.00 0.00 179.25 179.64 2kgj h ALA 34 N 1.68 0.90 -0.43 0.00 0.00 -1.94 0.30 119.26 119.77 2kgj h ALA 34 Ca 0.15 -0.32 -0.07 0.00 0.00 0.00 0.00 54.91 54.67 2kgj h ALA 34 Cb -0.00 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 2kgj h ALA 34 CO -0.03 0.64 -0.01 -0.07 0.00 0.00 0.00 179.25 179.78 2kgj h LEU 35 N 0.86 0.76 0.36 0.00 3.38 -1.47 -2.22 115.31 116.97 2kgj h LEU 35 Ca 0.15 -0.31 -0.02 0.00 0.09 0.00 0.00 57.88 57.79 2kgj h LEU 35 Cb 0.58 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.13 2kgj h LEU 35 CO 0.04 0.89 -0.17 0.00 0.09 0.00 0.00 178.44 179.28 2kgj h ALA 36 N 0.90 -0.48 -0.08 1.53 0.00 -0.84 -3.11 119.26 117.18 2kgj h ALA 36 Ca 0.12 -0.16 -0.12 0.00 0.00 0.00 0.00 54.91 54.75 2kgj h ALA 36 Cb 0.51 0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 2kgj h ALA 36 CO 0.02 -0.67 -0.49 0.87 0.00 0.00 0.00 179.25 178.98 2kgj h LYS 37 N -0.69 0.19 0.00 0.00 1.57 -0.41 -3.09 116.57 114.15 2kgj h LYS 37 Ca -0.05 -0.11 0.00 0.00 -1.87 0.00 0.00 60.65 58.62 2kgj h LYS 37 Cb 0.48 0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.80 2kgj h LYS 37 CO 0.08 0.64 -0.06 0.93 -0.57 0.00 0.00 179.45 180.48 2kgj h GLU 38 N 0.16 0.00 0.00 3.15 4.39 -1.49 -3.44 114.58 117.34 2kgj h GLU 38 Ca 0.01 0.00 -0.20 0.00 0.34 0.00 0.00 59.36 59.51 2kgj h GLU 38 Cb 0.93 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.54 2kgj h GLU 38 CO 0.07 0.00 -2.10 1.17 -1.16 0.00 0.00 179.01 176.99 2kgj n LYS 39 N -4.76 0.87 -1.98 2.33 4.81 -1.17 -5.02 118.16 113.23 2kgj n LYS 39 Ca -0.01 -0.08 -0.30 0.00 -0.87 0.00 0.00 58.31 57.06 2kgj n LYS 39 Cb 0.03 -1.46 0.03 0.00 0.02 0.00 0.00 35.03 33.64 2kgj n LYS 39 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 2kgj s SER 40 N -4.83 5.87 0.00 3.14 1.04 -1.17 -4.81 113.70 112.94 2kgj s SER 40 Ca -0.08 1.21 0.21 0.00 0.48 0.00 0.00 55.95 57.77 2kgj s SER 40 Cb 0.08 -2.18 1.13 0.00 0.10 0.00 0.00 66.02 65.16 2kgj s SER 40 CO 0.77 -1.05 1.75 0.00 0.98 0.00 0.00 173.24 175.69 2kgj n ALA 41 N -2.80 2.60 0.38 5.32 0.00 0.40 -3.70 120.51 122.70 2kgj n ALA 41 Ca 0.06 -0.24 0.13 0.00 0.00 0.00 0.00 53.44 53.40 2kgj n ALA 41 Cb 0.56 -1.28 0.52 0.00 0.00 0.00 0.00 19.45 19.25 2kgj n ALA 41 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 2kgj h ASP 42 N 0.62 0.00 0.00 0.00 3.58 -1.84 -3.39 116.42 115.39 2kgj h ASP 42 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 2kgj h ASP 42 Cb 0.13 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.18 2kgj h ASP 42 CO 0.00 0.00 0.16 0.16 -2.88 0.00 0.00 179.24 176.68 2kgj h ILE 43 N 0.00 0.00 -0.91 2.25 -0.00 -1.78 0.67 117.51 117.74 2kgj h ILE 43 Ca 0.00 0.00 0.06 0.00 -0.00 0.00 0.00 64.86 64.92 2kgj h ILE 43 Cb 0.47 0.52 -0.06 0.00 -0.00 0.00 0.00 36.82 37.75 2kgj h ILE 43 CO 0.00 0.00 0.58 0.40 -0.00 0.00 0.00 178.15 179.13 2kgj h ILE 44 N 0.00 1.08 0.00 0.16 5.03 -1.93 -3.17 117.51 118.68 2kgj h ILE 44 Ca 0.00 -0.37 0.00 0.00 -0.12 0.00 0.00 64.86 64.37 2kgj h ILE 44 Cb 0.31 -0.08 0.00 0.00 -3.03 0.00 0.00 36.82 34.02 2kgj h ILE 44 CO 0.00 0.20 -0.96 -1.20 -0.68 0.00 0.00 178.15 175.50 2kgj n SER 45 N -4.56 1.33 -0.03 1.72 7.64 0.21 -4.55 113.62 115.38 2kgj n SER 45 Ca 0.13 -0.43 0.23 0.00 1.01 0.00 0.00 58.87 59.81 2kgj n SER 45 Cb 0.16 1.23 0.72 0.00 -1.01 0.00 0.00 64.21 65.31 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 1.35 2.49 -0.44 -0.43 0.00 -0.99 0.48 119.26 121.73 2kgj h ALA 46 Ca 0.00 -0.02 0.13 0.00 0.00 0.00 0.00 54.91 55.02 2kgj h ALA 46 Cb 0.38 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 2kgj h ALA 46 CO 0.00 -0.79 0.42 0.00 0.00 0.00 0.00 179.25 178.88 2kgj h ARG 47 N 0.00 0.00 0.00 0.00 3.08 -1.80 0.67 114.38 116.33 2kgj h ARG 47 Ca 0.29 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.34 2kgj h ARG 47 Cb 1.25 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.30 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 -3.86 0.00 -0.07 7.04 3.02 0.16 -4.83 115.26 116.72 2kgj n ASN 48 Ca 0.08 -0.92 0.00 0.00 -0.03 0.00 0.00 54.58 53.71 2kgj n ASN 48 Cb 0.61 -0.02 0.00 0.00 -0.61 0.00 0.00 39.78 39.76 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 0.96 1.17 2.42 7.41 0.00 0.23 -3.85 105.19 113.52 2kgj n GLY 49 Ca 0.23 -0.37 -0.01 0.00 0.00 0.00 0.00 46.02 45.86 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 -0.75 0.36 3.66 -0.02 0.00 -0.78 -4.31 105.19 103.35 2kgj n GLY 50 Ca 0.00 -0.06 -0.43 0.00 0.00 0.00 0.00 46.02 45.53 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 -2.09 6.95 0.42 1.61 2.15 -1.25 -0.34 116.67 124.12 2kgj s ASP 51 Ca 0.00 1.53 0.23 0.00 0.43 0.00 0.00 52.55 54.74 2kgj s ASP 51 Cb 0.00 -2.54 0.50 0.00 -0.30 0.00 0.00 42.92 40.58 2kgj s ASP 51 CO 0.00 -0.78 1.66 0.24 -0.17 0.00 0.00 175.17 176.12 2kgj h MET 52 N 8.13 0.00 0.00 4.34 2.86 -1.33 -3.45 114.93 125.48 2kgj h MET 52 Ca -0.24 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.40 2kgj h MET 52 Cb 1.09 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.75 2kgj h MET 52 CO 0.98 0.12 0.00 0.41 1.06 0.00 0.00 176.91 179.49 2kgj n GLY 53 N 0.87 -1.42 3.57 8.32 0.00 -1.25 -4.89 105.19 110.39 2kgj n GLY 53 Ca 0.03 -2.09 -0.42 0.00 0.00 0.00 0.00 46.02 43.53 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 0.00 3.07 0.16 1.61 0.52 -1.26 -3.30 118.94 119.74 2kgj s TRP 54 Ca 0.00 0.39 0.05 0.00 0.02 0.00 0.00 56.10 56.55 2kgj s TRP 54 Cb 0.00 -3.48 -0.04 0.00 -1.15 0.00 0.00 33.47 28.80 2kgj s TRP 54 CO 0.00 -0.82 0.15 -0.48 0.02 0.00 0.00 176.95 175.82 2kgj s LEU 55 N 3.14 3.85 -0.12 2.99 0.05 -0.47 -4.89 118.68 123.24 2kgj s LEU 55 Ca 0.30 -0.10 -0.22 0.00 0.05 0.00 0.00 54.13 54.17 2kgj s LEU 55 Cb -0.13 -2.46 -0.03 0.00 -2.05 0.00 0.00 46.19 41.51 2kgj s LEU 55 CO 0.19 0.07 0.64 -1.61 -0.55 0.00 0.00 176.35 175.09 2kgj s GLU 56 N -3.08 4.35 0.64 1.48 2.02 -1.26 -0.41 118.70 122.43 2kgj s GLU 56 Ca 0.31 0.72 -0.17 0.00 0.02 0.00 0.00 54.97 55.84 2kgj s GLU 56 Cb -0.10 -3.48 -0.01 0.00 0.10 0.00 0.00 34.13 30.63 2kgj s GLU 56 CO 0.24 -0.01 1.21 0.34 0.02 0.00 0.00 175.26 177.06 2kgj s ASP 57 N 0.88 4.85 0.00 -0.19 2.15 0.25 -2.18 116.67 122.43 2kgj s ASP 57 Ca 0.33 2.39 0.00 0.00 0.43 0.00 0.00 52.55 55.70 2kgj s ASP 57 Cb -0.17 -2.60 0.00 0.00 -0.30 0.00 0.00 42.92 39.86 2kgj s ASP 57 CO 0.14 -1.82 0.00 0.00 -0.17 0.00 0.00 175.17 173.32 2kgj n ALA 58 N -1.97 0.00 0.43 3.66 0.00 -1.26 -4.61 120.51 116.76 2kgj n ALA 58 Ca 0.14 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.63 2kgj n ALA 58 Cb 0.50 -0.50 0.04 0.00 0.00 0.00 0.00 19.45 19.48 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 -2.58 0.00 -2.62 0.00 -2.24 -0.93 -5.04 114.28 100.87 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 0.16 1.21 -0.03 0.00 -2.10 0.00 0.00 70.33 69.56 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 -0.87 4.61 0.74 2.28 1.01 -1.26 -5.03 121.20 122.69 2kgj s ILE 60 Ca 0.12 1.87 -0.13 0.00 0.00 0.00 0.00 60.65 62.51 2kgj s ILE 60 Cb 0.08 -4.20 0.05 0.00 0.01 0.00 0.00 42.46 38.40 2kgj s ILE 60 CO 0.13 0.14 1.13 -2.84 0.00 0.00 0.00 174.94 173.51 2kgj s PRO 61 N 1.05 2.23 0.57 2.79 0.02 -1.26 -4.78 135.00 135.62 2kgj s PRO 61 Ca 0.54 1.43 0.27 0.00 0.02 0.00 0.00 61.00 63.26 2kgj s PRO 61 Cb -0.24 -1.88 1.57 0.00 0.02 0.00 0.00 34.50 33.98 2kgj s PRO 61 CO 0.28 -1.70 2.08 -0.44 -0.33 0.00 0.00 177.00 176.90 2kgj h ASP 62 N -0.65 0.00 -0.02 2.53 3.32 -1.98 -1.42 116.42 118.19 2kgj h ASP 62 Ca -0.45 0.00 0.03 0.00 0.02 0.00 0.00 57.03 56.62 2kgj h ASP 62 Cb 1.26 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.77 2kgj h ASP 62 CO 0.50 0.00 -0.16 -0.33 -1.72 0.00 0.00 179.24 177.53 2kgj h GLU 63 N 0.00 -0.25 0.00 3.56 3.07 -2.00 -0.98 114.58 117.99 2kgj h GLU 63 Ca 0.11 0.02 0.00 0.00 -0.50 0.00 0.00 59.36 58.99 2kgj h GLU 63 Cb 0.54 0.06 0.00 0.00 -0.84 0.00 0.00 28.75 28.51 2kgj h GLU 63 CO -0.00 -0.16 -0.19 1.28 -1.40 0.00 0.00 179.01 178.53 2kgj n LEU 64 N -5.30 0.47 -0.02 1.33 4.32 -0.59 -2.99 117.00 114.23 2kgj n LEU 64 Ca -0.05 0.40 -0.13 0.00 -0.02 0.00 0.00 56.01 56.22 2kgj n LEU 64 Cb 0.21 -0.34 -0.08 0.00 -1.62 0.00 0.00 43.42 41.59 2kgj n LEU 64 CO 0.25 -0.05 0.70 0.11 -1.22 0.00 0.00 177.39 177.17 2kgj h LYS 65 N 0.00 0.09 0.00 3.23 1.57 -0.85 -2.97 116.57 117.64 2kgj h LYS 65 Ca 0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 2kgj h LYS 65 Cb 0.62 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.93 2kgj h LYS 65 CO 0.00 0.43 0.00 0.09 -0.57 0.00 0.00 179.45 179.40 2kgj n ASN 66 N -4.84 0.47 0.23 0.86 3.02 -0.42 -1.87 115.26 112.71 2kgj n ASN 66 Ca -0.07 0.63 0.08 0.00 -0.03 0.00 0.00 54.58 55.19 2kgj n ASN 66 Cb 0.21 -0.72 0.58 0.00 -0.61 0.00 0.00 39.78 39.24 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 2.27 1.48 -1.76 5.41 0.00 -1.42 -3.46 119.26 121.78 2kgj h ALA 67 Ca 0.00 -0.17 -0.31 0.00 0.00 0.00 0.00 54.91 54.43 2kgj h ALA 67 Cb 0.27 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.98 2kgj h ALA 67 CO 0.00 0.23 -0.36 0.41 0.00 0.00 0.00 179.25 179.53 2kgj n GLY 68 N -0.80 0.28 3.01 0.00 0.00 -0.78 -4.87 105.19 102.02 2kgj n GLY 68 Ca -0.02 -0.26 -0.43 0.00 0.00 0.00 0.00 46.02 45.31 2kgj n GLY 68 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2kgj n LEU 69 N -2.07 6.38 -0.06 0.99 4.77 -1.26 -4.57 117.00 121.18 2kgj n LEU 69 Ca -0.17 -5.04 -0.01 0.00 -0.03 0.00 0.00 56.01 50.75 2kgj n LEU 69 Cb 0.60 -1.35 -0.15 0.00 -2.33 0.00 0.00 43.42 40.19 2kgj n LEU 69 CO 0.22 1.56 -0.94 0.29 -1.33 0.00 0.00 177.39 177.19 2kgj n LYS 70 N 2.17 0.84 -3.27 3.23 4.76 -1.26 -4.91 118.16 119.71 2kgj n LYS 70 Ca 0.29 -0.08 -0.40 0.00 -2.87 0.00 0.00 58.31 55.26 2kgj n LYS 70 Cb 0.35 -1.47 -0.08 0.00 -1.84 0.00 0.00 35.03 31.99 2kgj n LYS 70 CO 0.00 0.00 0.00 -2.00 -1.37 0.00 0.00 177.40 174.03 2kgj s GLU 71 N -2.84 4.08 0.44 1.97 2.56 -1.26 -5.03 118.70 118.62 2kgj s GLU 71 Ca -0.08 0.28 -0.24 0.00 0.00 0.00 0.00 54.97 54.92 2kgj s GLU 71 Cb 0.08 -3.63 -0.08 0.00 2.00 0.00 0.00 34.13 32.51 2kgj s GLU 71 CO 0.78 -0.29 1.24 0.21 -0.56 0.00 0.00 175.26 176.64 2kgj s LYS 72 N 2.11 3.79 0.00 4.30 2.20 -1.26 -2.74 119.74 128.13 2kgj s LYS 72 Ca 0.20 1.99 0.00 0.00 -0.36 0.00 0.00 55.97 57.80 2kgj s LYS 72 Cb -0.16 -2.55 0.00 0.00 -1.51 0.00 0.00 37.83 33.61 2kgj s LYS 72 CO 0.09 -0.59 0.00 0.41 -0.36 0.00 0.00 175.35 174.90 2kgj n GLY 73 N 0.60 2.21 3.67 5.54 0.00 -1.26 -5.04 105.19 110.91 2kgj n GLY 73 Ca 0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.00 4.32 0.20 1.61 0.74 -1.11 -4.93 119.66 119.50 2kgj s GLN 74 Ca 0.00 1.25 -0.03 0.00 0.05 0.00 0.00 55.36 56.62 2kgj s GLN 74 Cb 0.00 -3.59 -0.03 0.00 1.10 0.00 0.00 33.01 30.49 2kgj s GLN 74 CO 0.00 -0.43 0.19 -0.48 -0.55 0.00 0.00 175.29 174.02 2kgj s LEU 75 N 2.47 1.03 -0.08 3.68 0.05 -1.26 -2.54 118.68 122.03 2kgj s LEU 75 Ca 0.43 -1.29 -0.00 0.00 0.05 0.00 0.00 54.13 53.32 2kgj s LEU 75 Cb -0.17 0.64 -0.00 0.00 -2.05 0.00 0.00 46.19 44.61 2kgj s LEU 75 CO 0.12 -0.89 0.07 -0.24 -0.55 0.00 0.00 176.35 174.86 2kgj n SER 76 N -0.28 -2.22 -4.49 1.48 2.88 -1.14 -4.97 113.62 104.89 2kgj n SER 76 Ca 0.01 -0.05 -0.39 0.00 -1.33 0.00 0.00 58.87 57.11 2kgj n SER 76 Cb 0.65 -0.85 -0.11 0.00 -0.75 0.00 0.00 64.21 63.14 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 -3.06 1.88 -0.37 0.46 0.00 -1.08 -4.98 107.32 100.18 2kgj s GLY 77 Ca 0.02 -1.29 -0.14 0.00 0.00 0.00 0.00 44.72 43.31 2kgj s GLY 77 CO 0.06 0.68 0.29 0.14 0.00 0.00 0.00 173.10 174.27 2kgj s VAL 78 N 1.67 5.24 -0.22 1.40 1.01 -1.26 -1.24 120.40 126.99 2kgj s VAL 78 Ca 0.06 -0.30 -0.05 0.00 0.00 0.00 0.00 61.98 61.69 2kgj s VAL 78 Cb -0.17 -3.82 -0.01 0.00 0.00 0.00 0.00 36.38 32.38 2kgj s VAL 78 CO 0.08 -0.14 -0.02 -0.63 0.00 0.00 0.00 175.10 174.39 2kgj s ILE 79 N 1.80 3.58 0.03 2.22 -1.09 0.19 -4.98 121.20 122.95 2kgj s ILE 79 Ca 0.07 -0.42 -0.28 0.00 -2.23 0.00 0.00 60.65 57.79 2kgj s ILE 79 Cb -0.18 -2.64 -0.04 0.00 -1.58 0.00 0.00 42.46 38.02 2kgj s ILE 79 CO 0.11 0.41 0.90 -0.75 -1.23 0.00 0.00 174.94 174.38 2kgj s LYS 80 N 1.48 4.57 0.37 2.79 2.20 -1.26 -0.30 119.74 129.59 2kgj s LYS 80 Ca 0.06 1.30 0.08 0.00 -0.36 0.00 0.00 55.97 57.04 2kgj s LYS 80 Cb -0.14 -3.42 -0.05 0.00 -1.51 0.00 0.00 37.83 32.70 2kgj s LYS 80 CO -0.02 0.09 0.09 -1.12 -0.36 0.00 0.00 175.35 174.04 2kgj s SER 81 N 0.53 4.32 0.36 1.43 0.01 0.11 -4.93 113.70 115.52 2kgj s SER 81 Ca 0.46 -1.02 0.18 0.00 1.31 0.00 0.00 55.95 56.89 2kgj s SER 81 Cb -0.21 -0.53 0.64 0.00 0.21 0.00 0.00 66.02 66.12 2kgj s SER 81 CO 0.26 -0.37 1.72 -1.28 0.41 0.00 0.00 173.24 173.98 2kgj h SER 82 N 1.63 0.00 0.05 2.44 0.87 -2.03 -3.11 113.55 113.40 2kgj h SER 82 Ca -0.43 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.13 2kgj h SER 82 Cb 1.25 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.21 2kgj h SER 82 CO 0.68 0.39 -0.49 1.33 -0.53 0.00 0.00 176.83 178.22 2kgj n VAL 83 N -3.54 0.00 -2.23 2.23 0.24 -1.26 -5.05 118.33 108.72 2kgj n VAL 83 Ca -0.00 -0.20 0.00 0.00 -2.04 0.00 0.00 64.34 62.10 2kgj n VAL 83 Cb 0.52 1.02 0.00 0.00 -1.47 0.00 0.00 33.84 33.91 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 1.41 -0.51 3.10 7.63 0.00 -1.18 -5.02 105.19 110.63 2kgj n GLY 84 Ca 0.09 -0.90 -0.25 0.00 0.00 0.00 0.00 46.02 44.96 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 -3.42 1.56 -0.10 1.61 0.40 -1.08 0.06 117.98 117.00 2kgj s PHE 85 Ca 0.00 -0.46 -0.01 0.00 -0.60 0.00 0.00 56.93 55.86 2kgj s PHE 85 Cb 0.00 -1.07 -0.03 0.00 0.51 0.00 0.00 43.02 42.43 2kgj s PHE 85 CO 0.00 -0.17 -0.07 -1.17 0.70 0.00 0.00 175.22 174.51 2kgj s LEU 86 N 0.14 3.13 -0.19 -0.37 2.96 0.59 0.12 118.68 125.05 2kgj s LEU 86 Ca -0.05 -0.10 -0.05 0.00 -0.22 0.00 0.00 54.13 53.71 2kgj s LEU 86 Cb -0.12 -1.71 -0.03 0.00 0.50 0.00 0.00 46.19 44.84 2kgj s LEU 86 CO 0.02 0.28 0.01 -0.63 -1.32 0.00 0.00 176.35 174.71 2kgj s ILE 87 N -0.28 4.14 -0.07 6.68 -1.09 -0.40 -0.64 121.20 129.55 2kgj s ILE 87 Ca 0.04 -0.26 -0.01 0.00 -2.23 0.00 0.00 60.65 58.20 2kgj s ILE 87 Cb -0.13 -2.86 -0.03 0.00 -1.58 0.00 0.00 42.46 37.86 2kgj s ILE 87 CO 0.02 0.44 -0.02 0.54 -1.23 0.00 0.00 174.94 174.70 2kgj s VAL 88 N 0.75 4.11 -0.04 2.92 0.11 -0.37 -2.07 120.40 125.80 2kgj s VAL 88 Ca 0.01 -0.36 -0.02 0.00 -2.93 0.00 0.00 61.98 58.67 2kgj s VAL 88 Cb -0.14 -2.73 0.03 0.00 -1.53 0.00 0.00 36.38 32.01 2kgj s VAL 88 CO 0.02 0.57 0.10 -0.60 -3.33 0.00 0.00 175.10 171.86 2kgj s ARG 89 N -0.95 0.06 -0.45 1.54 3.00 0.19 -2.64 118.95 119.70 2kgj s ARG 89 Ca 0.14 0.25 -0.23 0.00 -1.00 0.00 0.00 55.73 54.89 2kgj s ARG 89 Cb -0.11 -0.12 0.03 0.00 0.00 0.00 0.00 34.95 34.74 2kgj s ARG 89 CO 0.03 -0.12 0.76 -0.51 0.00 0.00 0.00 175.30 175.47 2kgj s LEU 90 N 0.79 4.31 -0.13 -0.88 1.43 -1.05 -0.23 118.68 122.93 2kgj s LEU 90 Ca -0.06 -0.19 -0.17 0.00 -1.03 0.00 0.00 54.13 52.68 2kgj s LEU 90 Cb -0.08 -2.90 -0.15 0.00 0.03 0.00 0.00 46.19 43.08 2kgj s LEU 90 CO -0.03 -0.91 0.43 -0.78 0.23 0.00 0.00 176.35 175.29 2kgj h ASP 91 N 8.98 0.00 -5.13 2.29 3.58 -1.61 -3.37 116.42 121.16 2kgj h ASP 91 Ca -0.25 -0.57 -0.01 0.00 0.42 0.00 0.00 57.03 56.62 2kgj h ASP 91 Cb 1.09 0.00 -0.08 0.00 1.72 0.00 0.00 39.33 42.06 2kgj h ASP 91 CO 0.95 0.81 0.03 -0.62 -2.88 0.00 0.00 179.24 177.53 2kgj s ASP 92 N -5.96 -0.19 -0.05 2.28 2.15 -1.24 -4.81 116.67 108.86 2kgj s ASP 92 Ca -0.12 -0.72 0.02 0.00 0.43 0.00 0.00 52.55 52.17 2kgj s ASP 92 Cb -0.01 0.63 0.01 0.00 -0.30 0.00 0.00 42.92 43.25 2kgj s ASP 92 CO 0.41 -1.19 -0.11 -0.63 -0.17 0.00 0.00 175.17 173.48 2kgj s ILE 93 N -3.95 1.01 -0.03 4.11 -1.09 -1.26 -2.12 121.20 117.87 2kgj s ILE 93 Ca 0.16 -0.42 0.02 0.00 -2.23 0.00 0.00 60.65 58.17 2kgj s ILE 93 Cb -0.02 -0.92 0.01 0.00 -1.58 0.00 0.00 42.46 39.94 2kgj s ILE 93 CO 0.05 0.32 -0.05 -1.10 -1.23 0.00 0.00 174.94 172.93 2kgj s GLN 94 N 0.60 0.69 -0.28 2.79 -0.21 -0.17 -5.00 119.66 118.08 2kgj s GLN 94 Ca -0.12 -0.16 0.01 0.00 0.02 0.00 0.00 55.36 55.10 2kgj s GLN 94 Cb -0.14 -0.69 0.30 0.00 1.00 0.00 0.00 33.01 33.47 2kgj s GLN 94 CO 0.03 0.02 1.72 0.00 -2.12 0.00 0.00 175.29 174.93 2kgj n ALA 95 N 3.53 4.59 0.00 6.09 0.00 -1.26 0.18 120.51 133.64 2kgj n ALA 95 Ca -0.20 -1.63 0.00 0.00 0.00 0.00 0.00 53.44 51.61 2kgj n ALA 95 Cb 0.54 -1.31 0.00 0.00 0.00 0.00 0.00 19.45 18.68 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 -0.08 0.00 -3.40 0.00 0.00 -1.26 -4.41 120.51 111.35 2kgj n ALA 96 Ca 0.32 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.61 2kgj n ALA 96 Cb 0.88 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 20.23 2kgj n ALA 96 CO 0.00 0.00 0.00 -3.38 0.00 0.00 0.00 177.50 174.12 2kgj s HIS 97 N 0.00 -0.55 0.01 0.00 -3.43 -1.26 -4.40 115.29 105.66 2kgj s HIS 97 Ca 0.00 0.19 -0.25 0.00 -0.80 0.00 0.00 55.06 54.20 2kgj s HIS 97 Cb 0.00 -0.30 -0.17 0.00 -1.43 0.00 0.00 32.58 30.67 2kgj s HIS 97 CO 0.00 -0.81 1.30 1.25 -2.00 0.00 0.00 174.74 174.48 2kgj h HIS 98 N 8.25 -0.25 0.00 0.38 6.17 -1.19 -3.45 115.15 125.06 2kgj h HIS 98 Ca -0.15 -0.01 0.00 0.00 0.71 0.00 0.00 60.37 60.92 2kgj h HIS 98 Cb 1.12 0.08 0.00 0.00 2.52 0.00 0.00 27.41 31.13 2kgj h HIS 98 CO 0.21 0.08 0.00 1.58 0.71 0.00 0.00 177.93 180.51 2kgj n HIS 99 N -5.06 0.00 0.00 5.26 -0.00 -1.26 -5.03 115.22 109.12 2kgj n HIS 99 Ca -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.63 2kgj n HIS 99 Cb 0.24 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.23 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 -1.93 0.00 -0.04 1.57 -0.00 -1.26 -4.91 115.22 108.65 2kgj n HIS 100 Ca 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 57.72 57.61 2kgj n HIS 100 Cb 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 29.99 29.89 2kgj n HIS 100 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 2kgj h HIS 101 N 0.00 -0.04 0.00 1.57 -0.00 -1.95 -3.47 115.15 111.26 2kgj h HIS 101 Ca 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 2kgj h HIS 101 Cb 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 27.41 27.42 2kgj h HIS 101 CO 0.00 0.66 0.00 -2.39 -0.00 0.00 0.00 177.93 176.20