#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 4.29 0.20 -2.82 -0.21 -1.26 -5.01 119.66 114.85 2kgj s GLN 2 Ca 0.00 1.91 -0.08 0.00 0.02 0.00 0.00 55.36 57.21 2kgj s GLN 2 Cb 0.00 -3.59 -0.07 0.00 1.00 0.00 0.00 33.01 30.35 2kgj s GLN 2 CO 0.00 -0.57 0.50 -1.25 -2.12 0.00 0.00 175.29 171.85 2kgj s PRO 3 N 2.45 3.74 0.50 2.91 0.04 -1.26 -5.07 135.00 138.32 2kgj s PRO 3 Ca 0.62 0.16 -0.21 0.00 0.04 0.00 0.00 61.00 61.61 2kgj s PRO 3 Cb -0.30 -2.71 -0.07 0.00 0.04 0.00 0.00 34.50 31.46 2kgj s PRO 3 CO 0.25 0.36 1.11 1.14 0.04 0.00 0.00 177.00 179.91 2kgj s GLN 4 N -2.78 3.59 -0.09 4.56 -2.07 -1.26 -4.78 119.66 116.83 2kgj s GLN 4 Ca 0.45 1.59 0.03 0.00 -1.82 0.00 0.00 55.36 55.62 2kgj s GLN 4 Cb -0.11 -2.15 0.00 0.00 -1.09 0.00 0.00 33.01 29.66 2kgj s GLN 4 CO 0.22 -0.65 -0.21 -0.98 -1.32 0.00 0.00 175.29 172.36 2kgj s ARG 5 N -3.08 2.69 0.00 9.60 1.70 0.15 -0.02 118.95 129.99 2kgj s ARG 5 Ca 0.69 -0.75 0.08 0.00 -0.47 0.00 0.00 55.73 55.28 2kgj s ARG 5 Cb -0.23 -2.06 -0.02 0.00 -0.57 0.00 0.00 34.95 32.06 2kgj s ARG 5 CO 0.27 0.13 -0.26 0.99 -1.08 0.00 0.00 175.30 175.36 2kgj s THR 6 N 0.45 2.05 -0.41 4.99 2.01 -0.95 -0.10 115.64 123.68 2kgj s THR 6 Ca -0.17 -1.19 -0.18 0.00 0.31 0.00 0.00 61.69 60.46 2kgj s THR 6 Cb -0.17 -1.72 0.02 0.00 0.01 0.00 0.00 72.50 70.63 2kgj s THR 6 CO 0.07 0.50 0.50 -0.60 -0.69 0.00 0.00 174.62 174.40 2kgj s ARG 7 N -0.80 3.24 -0.12 4.92 3.52 -0.13 -2.90 118.95 126.68 2kgj s ARG 7 Ca 0.10 -0.55 -0.03 0.00 -0.13 0.00 0.00 55.73 55.12 2kgj s ARG 7 Cb -0.10 -3.93 -0.03 0.00 -1.56 0.00 0.00 34.95 29.33 2kgj s ARG 7 CO -0.00 -0.85 0.00 0.71 -0.81 0.00 0.00 175.30 174.35 2kgj s TYR 8 N 2.35 3.14 -0.10 5.12 2.02 -1.22 -1.24 117.35 127.42 2kgj s TYR 8 Ca 0.16 0.03 0.00 0.00 -0.37 0.00 0.00 57.07 56.89 2kgj s TYR 8 Cb -0.16 -1.89 -0.02 0.00 -0.40 0.00 0.00 41.96 39.48 2kgj s TYR 8 CO 0.15 0.26 -0.10 -1.12 -1.57 0.00 0.00 175.55 173.17 2kgj s SER 9 N -0.28 4.30 0.01 2.29 0.01 0.12 -1.40 113.70 118.75 2kgj s SER 9 Ca 0.06 -0.19 0.00 0.00 1.31 0.00 0.00 55.95 57.14 2kgj s SER 9 Cb -0.12 -1.35 -0.01 0.00 0.21 0.00 0.00 66.02 64.75 2kgj s SER 9 CO 0.02 0.26 -0.01 0.27 0.41 0.00 0.00 173.24 174.18 2kgj s ILE 10 N -0.19 0.08 0.00 1.44 -5.25 0.39 0.49 121.20 118.15 2kgj s ILE 10 Ca 0.01 -0.30 0.01 0.00 -0.99 0.00 0.00 60.65 59.38 2kgj s ILE 10 Cb -0.13 -0.12 -0.01 0.00 2.95 0.00 0.00 42.46 45.15 2kgj s ILE 10 CO 0.03 -0.14 -0.03 0.27 -1.79 0.00 0.00 174.94 173.28 2kgj s ILE 11 N -0.45 0.22 -0.31 8.37 -4.36 -0.39 -4.75 121.20 119.53 2kgj s ILE 11 Ca -0.05 -0.26 -0.15 0.00 -0.26 0.00 0.00 60.65 59.93 2kgj s ILE 11 Cb -0.03 -0.22 -0.02 0.00 1.25 0.00 0.00 42.46 43.43 2kgj s ILE 11 CO -0.00 -0.03 0.35 -1.58 0.24 0.00 0.00 174.94 173.92 2kgj s GLN 12 N -0.32 3.76 0.13 0.37 0.74 -1.26 -0.21 119.66 122.87 2kgj s GLN 12 Ca -0.01 -0.24 -0.08 0.00 0.05 0.00 0.00 55.36 55.08 2kgj s GLN 12 Cb -0.03 -3.74 -0.06 0.00 1.10 0.00 0.00 33.01 30.29 2kgj s GLN 12 CO -0.00 -0.41 0.41 0.95 -0.55 0.00 0.00 175.29 175.69 2kgj s THR 13 N 2.03 5.11 0.34 -0.34 -4.23 0.14 0.66 115.64 119.34 2kgj s THR 13 Ca 0.13 0.27 0.05 0.00 -1.18 0.00 0.00 61.69 60.96 2kgj s THR 13 Cb -0.16 -3.63 0.14 0.00 1.34 0.00 0.00 72.50 70.19 2kgj s THR 13 CO 0.11 0.13 1.85 0.11 -0.54 0.00 0.00 174.62 176.29 2kgj h LYS 14 N 3.17 0.44 -3.21 3.99 1.79 -1.87 -3.03 116.57 117.85 2kgj h LYS 14 Ca -0.47 -0.11 0.02 0.00 -2.18 0.00 0.00 60.65 57.90 2kgj h LYS 14 Cb 1.18 -0.06 -0.06 0.00 -1.58 0.00 0.00 32.23 31.71 2kgj h LYS 14 CO 0.69 0.54 0.13 0.99 -1.08 0.00 0.00 179.45 180.72 2kgj s THR 15 N -4.80 0.00 0.38 -0.16 2.01 -1.26 -4.83 115.64 106.98 2kgj s THR 15 Ca -0.07 -1.13 0.08 0.00 0.31 0.00 0.00 61.69 60.88 2kgj s THR 15 Cb 0.15 -2.17 0.30 0.00 0.01 0.00 0.00 72.50 70.79 2kgj s THR 15 CO 0.76 0.00 1.98 -0.08 -0.69 0.00 0.00 174.62 176.59 2kgj h GLU 16 N 2.07 0.63 -0.79 4.92 4.81 -1.95 0.15 114.58 124.43 2kgj h GLU 16 Ca -0.23 -0.04 0.11 0.00 -0.13 0.00 0.00 59.36 59.08 2kgj h GLU 16 Cb 1.25 -0.14 -0.08 0.00 0.63 0.00 0.00 28.75 30.41 2kgj h GLU 16 CO 0.29 0.42 0.41 0.22 -0.73 0.00 0.00 179.01 179.62 2kgj h ASP 17 N 0.65 0.54 -0.56 1.04 3.58 -1.99 0.47 116.42 120.16 2kgj h ASP 17 Ca 0.28 0.07 -0.05 0.00 0.42 0.00 0.00 57.03 57.75 2kgj h ASP 17 Cb 0.28 -0.03 -0.02 0.00 1.72 0.00 0.00 39.33 41.28 2kgj h ASP 17 CO -0.09 0.28 0.15 -0.33 -2.88 0.00 0.00 179.24 176.38 2kgj h GLU 18 N 0.66 0.88 -0.32 0.28 4.39 -1.37 -1.72 114.58 117.38 2kgj h GLU 18 Ca 0.40 -0.20 -0.01 0.00 0.34 0.00 0.00 59.36 59.89 2kgj h GLU 18 Cb 0.46 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 28.97 2kgj h GLU 18 CO -0.29 0.81 0.16 0.00 -1.16 0.00 0.00 179.01 178.53 2kgj h ALA 19 N 1.03 0.41 -0.95 3.43 0.00 -0.69 -1.37 119.26 121.11 2kgj h ALA 19 Ca 0.18 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.00 2kgj h ALA 19 Cb 0.31 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 17.93 2kgj h ALA 19 CO -0.00 -0.04 0.60 0.87 0.00 0.00 0.00 179.25 180.68 2kgj h LYS 20 N 0.38 1.27 -0.11 0.00 1.79 -0.80 0.64 116.57 119.75 2kgj h LYS 20 Ca 0.11 -0.10 -0.06 0.00 -2.18 0.00 0.00 60.65 58.43 2kgj h LYS 20 Cb 0.10 -0.28 -0.01 0.00 -1.58 0.00 0.00 32.23 30.46 2kgj h LYS 20 CO -0.02 0.86 -0.20 0.00 -1.08 0.00 0.00 179.45 179.02 2kgj h ALA 21 N 1.36 1.47 0.02 3.86 0.00 -0.98 -0.88 119.26 124.12 2kgj h ALA 21 Ca 0.34 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 55.01 2kgj h ALA 21 Cb -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.61 2kgj h ALA 21 CO -0.07 0.38 -0.01 0.28 0.00 0.00 0.00 179.25 179.83 2kgj h VAL 22 N 0.17 1.43 0.00 0.00 2.07 -0.10 -2.95 116.25 116.86 2kgj h VAL 22 Ca 0.03 -1.47 -0.05 0.00 0.82 0.00 0.00 66.70 66.04 2kgj h VAL 22 Cb 0.46 2.40 -0.01 0.00 -1.52 0.00 0.00 31.29 32.62 2kgj h VAL 22 CO 0.03 0.37 -0.22 0.17 0.02 0.00 0.00 177.57 177.94 2kgj h LEU 23 N -0.67 0.00 0.29 2.57 8.10 -0.79 -0.54 115.31 124.26 2kgj h LEU 23 Ca -0.00 0.00 -0.01 0.00 0.11 0.00 0.00 57.88 57.97 2kgj h LEU 23 Cb 0.63 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.85 2kgj h LEU 23 CO 0.00 0.22 -0.14 -0.78 -4.11 0.00 0.00 178.44 173.64 2kgj h ASP 24 N 0.00 -0.32 -0.52 0.17 1.82 -1.20 -1.56 116.42 114.80 2kgj h ASP 24 Ca -0.00 -0.12 -0.09 0.00 -0.39 0.00 0.00 57.03 56.43 2kgj h ASP 24 Cb 0.45 0.08 -0.02 0.00 0.68 0.00 0.00 39.33 40.53 2kgj h ASP 24 CO 0.03 -0.06 -0.02 -0.08 -1.61 0.00 0.00 179.24 177.50 2kgj h GLU 25 N -0.59 0.93 0.00 0.28 4.57 -1.25 -2.19 114.58 116.33 2kgj h GLU 25 Ca -0.04 -0.30 0.00 0.00 -1.18 0.00 0.00 59.36 57.84 2kgj h GLU 25 Cb 0.43 -0.08 0.00 0.00 -0.16 0.00 0.00 28.75 28.94 2kgj h GLU 25 CO 0.06 0.96 0.00 1.37 -1.18 0.00 0.00 179.01 180.22 2kgj h LEU 26 N 0.80 0.00 -0.82 1.64 8.10 -1.17 -0.96 115.31 122.90 2kgj h LEU 26 Ca 0.15 0.00 -0.12 0.00 0.11 0.00 0.00 57.88 58.01 2kgj h LEU 26 Cb 0.55 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.75 2kgj h LEU 26 CO 0.03 0.00 -0.57 0.78 -4.11 0.00 0.00 178.44 174.57 2kgj h ASN 27 N 0.00 0.07 0.59 0.17 2.35 -0.62 -1.76 115.58 116.38 2kgj h ASN 27 Ca 0.00 -0.04 -0.19 0.00 -0.55 0.00 0.00 56.30 55.52 2kgj h ASN 27 Cb 0.54 -0.02 -0.01 0.00 0.05 0.00 0.00 38.32 38.88 2kgj h ASN 27 CO 0.00 0.62 -0.87 0.11 -1.65 0.00 0.00 177.43 175.64 2kgj h LYS 28 N 0.05 0.18 -0.62 0.81 6.56 -1.23 -3.48 116.57 118.84 2kgj h LYS 28 Ca -0.00 -0.20 0.00 0.00 -1.06 0.00 0.00 60.65 59.39 2kgj h LYS 28 Cb 1.02 0.06 0.00 0.00 -0.57 0.00 0.00 32.23 32.74 2kgj h LYS 28 CO 0.08 0.94 0.00 0.41 -2.06 0.00 0.00 179.45 178.82 2kgj n GLY 29 N 0.86 0.76 0.04 3.86 0.00 -0.44 -5.01 105.19 105.27 2kgj n GLY 29 Ca -0.03 -0.73 -0.02 0.00 0.00 0.00 0.00 46.02 45.24 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 -7.21 -0.02 0.00 -1.83 -3.47 103.07 90.54 2kgj h GLY 30 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 47.33 46.97 2kgj h GLY 30 CO 0.00 0.00 -0.74 -0.35 0.00 0.00 0.00 176.54 175.45 2kgj s ASP 31 N -4.76 1.01 0.03 0.19 2.15 -1.26 -5.00 116.67 109.03 2kgj s ASP 31 Ca -0.05 0.07 0.05 0.00 0.43 0.00 0.00 52.55 53.05 2kgj s ASP 31 Cb 0.01 -0.13 -0.24 0.00 -0.30 0.00 0.00 42.92 42.25 2kgj s ASP 31 CO 0.07 -0.23 0.95 0.15 -0.17 0.00 0.00 175.17 175.94 2kgj h PHE 32 N 8.30 0.16 -0.70 -5.34 3.57 -1.92 -3.35 116.94 117.66 2kgj h PHE 32 Ca -0.16 -0.12 0.06 0.00 3.53 0.00 0.00 57.97 61.28 2kgj h PHE 32 Cb 1.12 -0.01 -0.04 0.00 2.79 0.00 0.00 35.95 39.81 2kgj h PHE 32 CO 0.48 1.14 0.46 0.00 -2.23 0.00 0.00 178.31 178.16 2kgj h ALA 33 N 0.82 1.72 -0.30 2.41 0.00 -1.95 -1.29 119.26 120.67 2kgj h ALA 33 Ca -0.17 -0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.60 2kgj h ALA 33 Cb 1.93 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 19.52 2kgj h ALA 33 CO 0.13 0.17 -0.30 0.00 0.00 0.00 0.00 179.25 179.25 2kgj h ALA 34 N 1.62 0.92 -0.12 0.00 0.00 -1.93 -1.30 119.26 118.45 2kgj h ALA 34 Ca 0.30 -0.39 -0.12 0.00 0.00 0.00 0.00 54.91 54.70 2kgj h ALA 34 Cb 0.25 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 2kgj h ALA 34 CO -0.10 0.62 -0.44 -0.07 0.00 0.00 0.00 179.25 179.26 2kgj h LEU 35 N 0.54 0.30 -0.11 0.00 3.38 -1.41 -2.63 115.31 115.37 2kgj h LEU 35 Ca 0.07 -0.13 -0.07 0.00 0.09 0.00 0.00 57.88 57.83 2kgj h LEU 35 Cb 0.78 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.45 2kgj h LEU 35 CO 0.06 0.71 -0.21 0.00 0.09 0.00 0.00 178.44 179.09 2kgj h ALA 36 N 1.31 0.18 0.00 1.53 0.00 -0.93 -3.36 119.26 117.99 2kgj h ALA 36 Ca 0.02 -0.37 -0.16 0.00 0.00 0.00 0.00 54.91 54.39 2kgj h ALA 36 Cb 0.88 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.62 2kgj h ALA 36 CO 0.07 0.12 -0.78 0.87 0.00 0.00 0.00 179.25 179.54 2kgj h LYS 37 N -0.09 0.00 0.03 0.00 1.57 -1.14 -3.14 116.57 113.80 2kgj h LYS 37 Ca 0.01 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2kgj h LYS 37 Cb 0.79 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.10 2kgj h LYS 37 CO 0.05 0.78 -0.01 0.93 -0.57 0.00 0.00 179.45 180.62 2kgj h GLU 38 N 0.00 -0.04 0.00 3.15 4.39 -1.61 -3.42 114.58 117.06 2kgj h GLU 38 Ca -0.01 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.64 2kgj h GLU 38 Cb 1.49 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 30.13 2kgj h GLU 38 CO 0.10 -0.02 -1.85 0.36 -1.16 0.00 0.00 179.01 176.43 2kgj n LYS 39 N -4.30 0.69 -2.53 2.33 -0.00 -1.26 -5.02 118.16 108.06 2kgj n LYS 39 Ca -0.00 -0.13 -0.38 0.00 -0.00 0.00 0.00 58.31 57.80 2kgj n LYS 39 Cb 0.01 -1.41 -0.04 0.00 -0.00 0.00 0.00 35.03 33.59 2kgj n LYS 39 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 2kgj s SER 40 N -4.19 6.97 0.00 -5.58 0.01 -1.19 -4.59 113.70 105.13 2kgj s SER 40 Ca -0.07 2.11 0.11 0.00 1.31 0.00 0.00 55.95 59.41 2kgj s SER 40 Cb 0.10 -2.60 0.67 0.00 0.21 0.00 0.00 66.02 64.40 2kgj s SER 40 CO 0.71 -0.34 1.31 0.00 0.41 0.00 0.00 173.24 175.32 2kgj n ALA 41 N 0.42 2.41 0.27 1.44 0.00 0.21 -3.30 120.51 121.97 2kgj n ALA 41 Ca 0.03 -0.07 0.14 0.00 0.00 0.00 0.00 53.44 53.54 2kgj n ALA 41 Cb 0.48 -1.18 0.68 0.00 0.00 0.00 0.00 19.45 19.43 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 0.00 0.00 0.00 0.00 3.58 -1.80 -3.38 116.42 114.82 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 0.00 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.05 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 -0.63 2.25 -0.00 -1.79 1.13 117.51 118.47 2kgj h ILE 43 Ca 0.00 0.00 0.04 0.00 -0.00 0.00 0.00 64.86 64.90 2kgj h ILE 43 Cb 0.16 0.44 -0.04 0.00 -0.00 0.00 0.00 36.82 37.38 2kgj h ILE 43 CO 0.00 0.00 0.38 0.40 -0.00 0.00 0.00 178.15 178.93 2kgj h ILE 44 N 0.00 1.04 0.00 0.16 2.04 -1.92 -3.29 117.51 115.54 2kgj h ILE 44 Ca 0.00 -0.25 0.00 0.00 1.00 0.00 0.00 64.86 65.61 2kgj h ILE 44 Cb 0.32 0.25 0.00 0.00 -0.74 0.00 0.00 36.82 36.66 2kgj h ILE 44 CO 0.00 0.13 -0.90 -1.54 0.00 0.00 0.00 178.15 175.84 2kgj n SER 45 N -4.74 1.25 -0.03 1.72 3.41 0.35 -4.52 113.62 111.05 2kgj n SER 45 Ca 0.06 -0.47 0.23 0.00 -0.26 0.00 0.00 58.87 58.43 2kgj n SER 45 Cb 0.11 1.20 0.71 0.00 -0.26 0.00 0.00 64.21 65.97 2kgj n SER 45 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kgj h ALA 46 N 1.35 2.52 0.00 7.33 0.00 -0.47 0.95 119.26 130.94 2kgj h ALA 46 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 2kgj h ALA 46 Cb 0.36 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.19 2kgj h ALA 46 CO 0.00 -0.78 0.24 0.00 0.00 0.00 0.00 179.25 178.71 2kgj h ARG 47 N 0.00 0.00 -0.02 0.00 3.08 -1.80 0.70 114.38 116.34 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 1.22 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.27 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 -2.84 1.51 0.00 7.04 3.02 0.33 -4.88 115.26 119.43 2kgj n ASN 48 Ca -0.02 -1.51 0.00 0.00 -0.03 0.00 0.00 54.58 53.02 2kgj n ASN 48 Cb 0.29 -0.01 0.00 0.00 -0.61 0.00 0.00 39.78 39.45 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 1.17 1.19 2.95 7.41 0.00 0.24 -3.76 105.19 114.38 2kgj n GLY 49 Ca 0.19 -0.43 0.00 0.00 0.00 0.00 0.00 46.02 45.78 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 -1.10 1.51 3.67 -0.02 0.00 -1.03 -4.21 105.19 104.01 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 -3.25 6.93 0.11 1.61 2.15 -1.25 -0.47 116.67 122.51 2kgj s ASP 51 Ca 0.00 1.84 -0.02 0.00 0.43 0.00 0.00 52.55 54.80 2kgj s ASP 51 Cb 0.00 -2.55 -0.17 0.00 -0.30 0.00 0.00 42.92 39.90 2kgj s ASP 51 CO 0.00 -0.72 1.24 0.24 -0.17 0.00 0.00 175.17 175.76 2kgj h MET 52 N 8.07 0.28 0.00 4.34 2.86 -1.56 -3.43 114.93 125.48 2kgj h MET 52 Ca -0.31 -0.38 0.00 0.00 -2.06 0.00 0.00 59.70 56.94 2kgj h MET 52 Cb 1.14 0.13 0.00 0.00 0.06 0.00 0.00 31.60 32.93 2kgj h MET 52 CO 0.93 1.12 0.00 0.41 1.06 0.00 0.00 176.91 180.44 2kgj n GLY 53 N 1.23 0.36 3.63 8.32 0.00 -1.25 -5.01 105.19 112.47 2kgj n GLY 53 Ca -0.07 -2.31 -0.40 0.00 0.00 0.00 0.00 46.02 43.24 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 -0.23 3.30 0.20 1.61 0.52 -1.26 -3.42 118.94 119.66 2kgj s TRP 54 Ca 0.00 0.83 0.10 0.00 0.02 0.00 0.00 56.10 57.05 2kgj s TRP 54 Cb 0.00 -2.83 -0.04 0.00 -1.15 0.00 0.00 33.47 29.45 2kgj s TRP 54 CO 0.00 -0.29 -0.12 -0.48 0.02 0.00 0.00 176.95 176.08 2kgj s LEU 55 N 2.38 2.87 0.08 2.99 2.34 -1.14 -4.97 118.68 123.22 2kgj s LEU 55 Ca 0.26 -0.67 -0.20 0.00 0.06 0.00 0.00 54.13 53.58 2kgj s LEU 55 Cb -0.16 -1.53 -0.07 0.00 -0.56 0.00 0.00 46.19 43.88 2kgj s LEU 55 CO 0.09 0.09 0.60 -1.61 -1.06 0.00 0.00 176.35 174.46 2kgj s GLU 56 N -2.94 4.26 0.67 1.48 2.02 -1.26 -2.24 118.70 120.69 2kgj s GLU 56 Ca 0.25 0.80 -0.17 0.00 0.02 0.00 0.00 54.97 55.87 2kgj s GLU 56 Cb -0.08 -3.25 -0.01 0.00 0.10 0.00 0.00 34.13 30.89 2kgj s GLU 56 CO 0.15 0.61 1.05 -3.47 0.02 0.00 0.00 175.26 173.62 2kgj n ASP 57 N 1.79 0.98 0.00 -0.19 2.03 0.97 -1.35 116.55 120.78 2kgj n ASP 57 Ca -0.09 0.75 0.00 0.00 0.52 0.00 0.00 54.79 55.96 2kgj n ASP 57 Cb 0.50 -1.44 0.00 0.00 -0.72 0.00 0.00 41.12 39.46 2kgj n ASP 57 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kgj n ALA 58 N -2.14 0.00 0.42 -1.67 0.00 -1.26 -4.73 120.51 111.14 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 0.48 -0.51 0.04 0.00 0.00 0.00 0.00 19.45 19.47 2kgj n ALA 58 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 2kgj n THR 59 N -2.44 0.00 -3.01 0.00 -1.04 -0.45 -5.00 114.28 102.34 2kgj n THR 59 Ca 0.00 -0.49 -0.42 0.00 -2.04 0.00 0.00 64.05 61.10 2kgj n THR 59 Cb 0.13 1.21 -0.06 0.00 -1.82 0.00 0.00 70.33 69.79 2kgj n THR 59 CO 0.00 0.00 0.00 -0.63 -0.64 0.00 0.00 175.07 173.80 2kgj s ILE 60 N -0.87 4.81 0.77 12.58 1.01 -1.25 -4.98 121.20 133.27 2kgj s ILE 60 Ca 0.12 0.89 -0.12 0.00 0.00 0.00 0.00 60.65 61.53 2kgj s ILE 60 Cb 0.08 -4.13 0.06 0.00 0.01 0.00 0.00 42.46 38.48 2kgj s ILE 60 CO 0.13 -0.32 1.13 -2.84 0.00 0.00 0.00 174.94 173.05 2kgj s PRO 61 N 2.91 2.08 0.65 2.79 0.02 -1.26 -4.76 135.00 137.43 2kgj s PRO 61 Ca 0.29 1.42 0.36 0.00 0.02 0.00 0.00 61.00 63.10 2kgj s PRO 61 Cb -0.14 -1.86 1.99 0.00 0.02 0.00 0.00 34.50 34.51 2kgj s PRO 61 CO 0.15 -1.81 2.15 -0.44 -0.33 0.00 0.00 177.00 176.71 2kgj h ASP 62 N -0.86 0.00 0.11 2.53 5.19 -1.97 -0.80 116.42 120.62 2kgj h ASP 62 Ca -0.45 0.00 0.01 0.00 -0.62 0.00 0.00 57.03 55.97 2kgj h ASP 62 Cb 1.26 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 40.75 2kgj h ASP 62 CO 0.49 0.00 -0.16 -0.08 -3.12 0.00 0.00 179.24 176.38 2kgj h GLU 63 N 0.00 -0.30 0.00 3.56 4.81 -1.98 0.22 114.58 120.89 2kgj h GLU 63 Ca 0.01 0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 2kgj h GLU 63 Cb 0.35 0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.80 2kgj h GLU 63 CO -0.00 -0.20 -0.21 1.28 -0.73 0.00 0.00 179.01 179.15 2kgj n LEU 64 N -5.28 0.70 0.06 1.64 4.32 -0.40 -2.79 117.00 115.26 2kgj n LEU 64 Ca -0.07 0.44 -0.09 0.00 -0.02 0.00 0.00 56.01 56.28 2kgj n LEU 64 Cb 0.20 -0.29 0.04 0.00 -1.62 0.00 0.00 43.42 41.75 2kgj n LEU 64 CO 0.29 -0.12 0.37 0.11 -1.22 0.00 0.00 177.39 176.83 2kgj h LYS 65 N 0.00 0.36 0.00 3.23 1.79 -0.96 -2.59 116.57 118.40 2kgj h LYS 65 Ca 0.00 -0.29 0.00 0.00 -2.18 0.00 0.00 60.65 58.18 2kgj h LYS 65 Cb 0.71 0.06 0.00 0.00 -1.58 0.00 0.00 32.23 31.42 2kgj h LYS 65 CO 0.00 0.93 0.00 0.09 -1.08 0.00 0.00 179.45 179.39 2kgj n ASN 66 N -3.83 0.00 0.09 0.86 3.02 0.75 -2.42 115.26 113.73 2kgj n ASN 66 Ca -0.04 -0.03 -0.06 0.00 -0.03 0.00 0.00 54.58 54.42 2kgj n ASN 66 Cb 0.69 -0.29 0.05 0.00 -0.61 0.00 0.00 39.78 39.62 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 3.08 0.68 -0.41 5.41 0.00 -1.36 -3.48 119.26 123.18 2kgj h ALA 67 Ca 0.00 -0.65 -0.13 0.00 0.00 0.00 0.00 54.91 54.12 2kgj h ALA 67 Cb 0.22 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 17.88 2kgj h ALA 67 CO 0.00 0.85 -0.13 0.41 0.00 0.00 0.00 179.25 180.38 2kgj n GLY 68 N 0.62 0.76 3.48 0.00 0.00 -1.02 -4.82 105.19 104.21 2kgj n GLY 68 Ca -0.03 -0.74 -0.43 0.00 0.00 0.00 0.00 46.02 44.83 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 -1.54 4.35 -0.23 0.99 1.43 -1.26 -4.78 118.68 117.64 2kgj s LEU 69 Ca 0.00 -1.40 -0.16 0.00 -1.03 0.00 0.00 54.13 51.54 2kgj s LEU 69 Cb 0.00 -2.45 -0.09 0.00 0.03 0.00 0.00 46.19 43.68 2kgj s LEU 69 CO 0.00 -1.36 -0.35 1.17 0.23 0.00 0.00 176.35 176.04 2kgj n LYS 70 N 7.66 0.55 -4.29 1.70 3.00 -1.26 -5.02 118.16 120.50 2kgj n LYS 70 Ca 0.13 0.23 -0.34 0.00 -0.00 0.00 0.00 58.31 58.34 2kgj n LYS 70 Cb 0.48 -1.45 -0.09 0.00 0.00 0.00 0.00 35.03 33.97 2kgj n LYS 70 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 2kgj s GLU 71 N -2.69 2.91 0.28 1.64 2.02 -1.26 -5.04 118.70 116.55 2kgj s GLU 71 Ca -0.34 -0.51 -0.29 0.00 0.02 0.00 0.00 54.97 53.85 2kgj s GLU 71 Cb 0.10 -2.75 -0.10 0.00 0.10 0.00 0.00 34.13 31.48 2kgj s GLU 71 CO 0.45 0.66 1.36 0.21 0.02 0.00 0.00 175.26 177.96 2kgj s LYS 72 N -1.31 4.33 0.00 1.61 2.20 -1.26 -2.88 119.74 122.43 2kgj s LYS 72 Ca 0.17 2.22 0.00 0.00 -0.36 0.00 0.00 55.97 58.01 2kgj s LYS 72 Cb -0.11 -3.11 0.00 0.00 -1.51 0.00 0.00 37.83 33.10 2kgj s LYS 72 CO 0.07 -0.29 0.00 0.41 -0.36 0.00 0.00 175.35 175.19 2kgj n GLY 73 N 1.60 0.59 3.58 5.54 0.00 -1.26 -5.06 105.19 110.18 2kgj n GLY 73 Ca 0.04 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.64 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 3.79 0.20 1.61 0.74 -1.14 -4.99 119.66 119.23 2kgj s GLN 74 Ca 0.00 0.12 -0.01 0.00 0.05 0.00 0.00 55.36 55.52 2kgj s GLN 74 Cb 0.00 -3.76 -0.04 0.00 1.10 0.00 0.00 33.01 30.31 2kgj s GLN 74 CO 0.00 -0.60 0.12 -0.48 -0.55 0.00 0.00 175.29 173.78 2kgj s LEU 75 N 2.54 1.22 -0.06 3.68 2.34 -1.26 -2.44 118.68 124.69 2kgj s LEU 75 Ca 0.23 -1.38 -0.00 0.00 0.06 0.00 0.00 54.13 53.03 2kgj s LEU 75 Cb -0.15 0.35 -0.00 0.00 -0.56 0.00 0.00 46.19 45.82 2kgj s LEU 75 CO 0.13 -0.83 0.05 -0.24 -1.06 0.00 0.00 176.35 174.40 2kgj n SER 76 N -0.28 -2.26 -4.22 1.48 2.88 -1.20 -4.99 113.62 105.03 2kgj n SER 76 Ca 0.02 -0.04 -0.37 0.00 -1.33 0.00 0.00 58.87 57.15 2kgj n SER 76 Cb 0.66 -0.77 -0.13 0.00 -0.75 0.00 0.00 64.21 63.23 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 -3.02 1.83 -0.37 0.46 0.00 -1.20 -5.00 107.32 100.02 2kgj s GLY 77 Ca 0.03 -1.86 -0.20 0.00 0.00 0.00 0.00 44.72 42.69 2kgj s GLY 77 CO 0.04 0.78 0.59 0.14 0.00 0.00 0.00 173.10 174.66 2kgj s VAL 78 N 1.32 4.92 -0.23 1.40 1.01 -1.26 -1.82 120.40 125.74 2kgj s VAL 78 Ca -0.02 0.38 -0.07 0.00 0.00 0.00 0.00 61.98 62.28 2kgj s VAL 78 Cb -0.20 -4.07 -0.03 0.00 0.00 0.00 0.00 36.38 32.08 2kgj s VAL 78 CO 0.01 -0.35 0.04 -0.63 0.00 0.00 0.00 175.10 174.17 2kgj s ILE 79 N 2.62 4.21 -0.07 2.22 1.01 0.56 -4.97 121.20 126.76 2kgj s ILE 79 Ca 0.22 -0.21 -0.24 0.00 0.00 0.00 0.00 60.65 60.41 2kgj s ILE 79 Cb -0.15 -2.94 -0.03 0.00 0.01 0.00 0.00 42.46 39.35 2kgj s ILE 79 CO 0.15 0.38 0.75 -0.75 0.00 0.00 0.00 174.94 175.47 2kgj s LYS 80 N 1.33 4.43 0.30 2.79 2.20 -1.26 0.07 119.74 129.60 2kgj s LYS 80 Ca 0.05 0.96 0.11 0.00 -0.36 0.00 0.00 55.97 56.72 2kgj s LYS 80 Cb -0.15 -3.47 -0.05 0.00 -1.51 0.00 0.00 37.83 32.65 2kgj s LYS 80 CO 0.03 -0.01 -0.13 -1.12 -0.36 0.00 0.00 175.35 173.76 2kgj s SER 81 N 0.88 3.81 0.36 1.43 0.01 0.15 -4.94 113.70 115.40 2kgj s SER 81 Ca 0.39 -1.01 0.15 0.00 1.31 0.00 0.00 55.95 56.79 2kgj s SER 81 Cb -0.18 -0.41 0.69 0.00 0.21 0.00 0.00 66.02 66.33 2kgj s SER 81 CO 0.18 -0.04 1.77 -1.28 0.41 0.00 0.00 173.24 174.28 2kgj h SER 82 N 2.12 0.00 1.01 2.44 0.87 -2.02 -2.87 113.55 115.11 2kgj h SER 82 Ca -0.41 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.15 2kgj h SER 82 Cb 1.26 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.22 2kgj h SER 82 CO 0.63 0.41 -0.28 0.55 -0.53 0.00 0.00 176.83 177.61 2kgj n VAL 83 N -3.84 0.29 0.00 2.23 3.14 -1.26 -5.02 118.33 113.86 2kgj n VAL 83 Ca -0.01 -0.17 0.00 0.00 -2.96 0.00 0.00 64.34 61.20 2kgj n VAL 83 Cb 0.47 -0.28 0.00 0.00 -1.06 0.00 0.00 33.84 32.97 2kgj n VAL 83 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2kgj n GLY 84 N 1.39 -0.39 3.16 7.55 0.00 -1.08 -5.05 105.19 110.76 2kgj n GLY 84 Ca 0.05 -0.50 -0.18 0.00 0.00 0.00 0.00 46.02 45.39 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 -3.69 1.16 -0.05 1.61 0.08 -1.15 -0.67 117.98 115.27 2kgj s PHE 85 Ca 0.00 -0.45 0.06 0.00 0.12 0.00 0.00 56.93 56.66 2kgj s PHE 85 Cb 0.00 -0.66 -0.01 0.00 -0.57 0.00 0.00 43.02 41.78 2kgj s PHE 85 CO 0.00 0.04 -0.23 -1.17 -0.10 0.00 0.00 175.22 173.76 2kgj s LEU 86 N -1.64 2.03 -0.18 -0.37 2.96 0.11 0.26 118.68 121.86 2kgj s LEU 86 Ca -0.02 -0.47 -0.04 0.00 -0.22 0.00 0.00 54.13 53.38 2kgj s LEU 86 Cb -0.10 -1.28 -0.02 0.00 0.50 0.00 0.00 46.19 45.29 2kgj s LEU 86 CO 0.02 0.23 -0.04 -0.63 -1.32 0.00 0.00 176.35 174.61 2kgj s ILE 87 N -0.13 3.72 -0.05 6.68 -1.09 0.71 -0.33 121.20 130.71 2kgj s ILE 87 Ca -0.03 -0.40 0.00 0.00 -2.23 0.00 0.00 60.65 57.99 2kgj s ILE 87 Cb -0.13 -2.65 -0.03 0.00 -1.58 0.00 0.00 42.46 38.06 2kgj s ILE 87 CO 0.03 0.46 -0.02 0.54 -1.23 0.00 0.00 174.94 174.72 2kgj s VAL 88 N 0.78 4.08 -0.05 2.92 0.11 -0.76 -1.26 120.40 126.22 2kgj s VAL 88 Ca -0.01 -0.45 -0.02 0.00 -2.93 0.00 0.00 61.98 58.56 2kgj s VAL 88 Cb -0.14 -2.74 0.04 0.00 -1.53 0.00 0.00 36.38 32.00 2kgj s VAL 88 CO 0.02 0.51 0.09 -0.60 -3.33 0.00 0.00 175.10 171.79 2kgj s ARG 89 N -1.13 -0.03 -0.48 1.54 3.00 0.18 -3.21 118.95 118.82 2kgj s ARG 89 Ca 0.15 0.41 -0.29 0.00 -1.00 0.00 0.00 55.73 55.00 2kgj s ARG 89 Cb -0.11 -0.39 0.02 0.00 0.00 0.00 0.00 34.95 34.47 2kgj s ARG 89 CO 0.05 -0.29 1.28 -0.51 0.00 0.00 0.00 175.30 175.83 2kgj s LEU 90 N 1.99 3.56 -0.13 -0.88 1.43 -1.02 -0.71 118.68 122.92 2kgj s LEU 90 Ca 0.02 0.52 -0.17 0.00 -1.03 0.00 0.00 54.13 53.47 2kgj s LEU 90 Cb -0.12 -3.43 -0.15 0.00 0.03 0.00 0.00 46.19 42.52 2kgj s LEU 90 CO -0.04 -1.42 0.42 -0.78 0.23 0.00 0.00 176.35 174.76 2kgj h ASP 91 N 10.07 0.00 -5.11 2.29 3.58 -1.52 -3.35 116.42 122.38 2kgj h ASP 91 Ca -0.25 -0.56 0.01 0.00 0.42 0.00 0.00 57.03 56.64 2kgj h ASP 91 Cb 1.08 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 42.07 2kgj h ASP 91 CO 1.13 0.82 0.08 -0.62 -2.88 0.00 0.00 179.24 177.78 2kgj s ASP 92 N -5.98 -0.15 -0.01 2.28 -1.08 -1.23 -4.78 116.67 105.72 2kgj s ASP 92 Ca -0.12 -0.79 0.01 0.00 -0.52 0.00 0.00 52.55 51.13 2kgj s ASP 92 Cb -0.01 0.68 0.01 0.00 -1.46 0.00 0.00 42.92 42.13 2kgj s ASP 92 CO 0.40 -1.29 -0.02 0.27 0.52 0.00 0.00 175.17 175.06 2kgj s ILE 93 N -3.85 0.24 -0.09 4.11 -5.25 -1.26 -0.95 121.20 114.15 2kgj s ILE 93 Ca 0.16 -0.08 0.02 0.00 -0.99 0.00 0.00 60.65 59.77 2kgj s ILE 93 Cb -0.04 -0.25 0.01 0.00 2.95 0.00 0.00 42.46 45.14 2kgj s ILE 93 CO 0.08 0.10 -0.14 -1.10 -1.79 0.00 0.00 174.94 172.10 2kgj s GLN 94 N 0.26 1.95 -1.04 0.37 -0.21 0.86 -4.73 119.66 117.11 2kgj s GLN 94 Ca -0.02 -0.48 0.00 0.00 0.02 0.00 0.00 55.36 54.88 2kgj s GLN 94 Cb -0.05 -1.64 0.00 0.00 1.00 0.00 0.00 33.01 32.31 2kgj s GLN 94 CO -0.01 -0.02 0.00 0.00 -2.12 0.00 0.00 175.29 173.14 2kgj n ALA 95 N 4.03 -0.15 -3.39 6.09 0.00 -1.26 -0.67 120.51 125.15 2kgj n ALA 95 Ca -0.20 0.16 -0.36 0.00 0.00 0.00 0.00 53.44 53.04 2kgj n ALA 95 Cb 0.51 -1.24 -0.13 0.00 0.00 0.00 0.00 19.45 18.59 2kgj n ALA 95 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2kgj s ALA 96 N -2.37 2.92 0.00 0.00 0.00 -1.26 -4.35 121.76 116.69 2kgj s ALA 96 Ca 0.00 -1.40 0.00 0.00 0.00 0.00 0.00 51.96 50.56 2kgj s ALA 96 Cb 0.00 -1.94 0.00 0.00 0.00 0.00 0.00 23.12 21.18 2kgj s ALA 96 CO 0.00 -0.80 0.00 1.58 0.00 0.00 0.00 175.76 176.54 2kgj n HIS 97 N 4.79 0.00 0.32 0.00 -0.00 -0.92 -4.67 115.22 114.75 2kgj n HIS 97 Ca -0.16 0.00 -0.17 0.00 -0.00 0.00 0.00 57.72 57.39 2kgj n HIS 97 Cb 0.48 0.00 -0.09 0.00 -0.00 0.00 0.00 29.99 30.39 2kgj n HIS 97 CO 0.00 0.00 0.00 1.25 -0.00 0.00 0.00 176.34 177.59 2kgj h HIS 98 N 0.00 -0.80 -0.03 1.57 6.17 -1.98 -2.99 115.15 117.10 2kgj h HIS 98 Ca 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 60.37 61.07 2kgj h HIS 98 Cb 0.00 0.27 0.00 0.00 2.52 0.00 0.00 27.41 30.20 2kgj h HIS 98 CO 0.00 -0.48 -0.02 -2.39 0.71 0.00 0.00 177.93 175.74 2kgj n HIS 99 N -5.45 0.00 -3.58 5.26 1.44 -1.26 -4.84 115.22 106.78 2kgj n HIS 99 Ca -0.12 0.00 -0.01 0.00 -2.01 0.00 0.00 57.72 55.57 2kgj n HIS 99 Cb 0.34 -0.00 -0.05 0.00 0.12 0.00 0.00 29.99 30.41 2kgj n HIS 99 CO 0.00 0.00 0.00 -1.01 -2.81 0.00 0.00 176.34 172.52 2kgj s HIS 100 N -2.03 -1.08 0.11 -1.40 4.02 -1.13 -5.13 115.29 108.66 2kgj s HIS 100 Ca 0.29 1.92 -0.31 0.00 1.02 0.00 0.00 55.06 57.98 2kgj s HIS 100 Cb 0.20 0.65 -0.10 0.00 -1.02 0.00 0.00 32.58 32.31 2kgj s HIS 100 CO 0.32 -0.54 1.86 -3.38 1.02 0.00 0.00 174.74 174.03 2kgj s HIS 101 N 2.51 1.98 0.00 1.40 -3.43 -1.22 -2.16 115.29 114.37 2kgj s HIS 101 Ca -0.06 -0.12 0.00 0.00 -0.80 0.00 0.00 55.06 54.08 2kgj s HIS 101 Cb -0.09 -4.20 0.00 0.00 -1.43 0.00 0.00 32.58 26.86 2kgj s HIS 101 CO -0.18 -5.04 0.45 0.72 -2.00 0.00 0.00 174.74 168.69