#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjg s SER 2 N 0.00 -0.39 -1.20 3.17 0.01 -1.26 -5.01 113.70 109.02 2kjg s SER 2 Ca 0.00 0.45 -0.20 0.00 1.31 0.00 0.00 55.95 57.50 2kjg s SER 2 Cb 0.00 0.35 0.01 0.00 0.21 0.00 0.00 66.02 66.59 2kjg s SER 2 CO 0.00 -0.34 1.78 0.27 0.41 0.00 0.00 173.24 175.36 2kjg s ILE 3 N -1.02 3.87 -1.74 1.44 -4.36 -1.26 -4.71 121.20 113.41 2kjg s ILE 3 Ca -0.02 -1.37 0.08 0.00 -0.26 0.00 0.00 60.65 59.08 2kjg s ILE 3 Cb -0.01 -4.91 0.26 0.00 1.25 0.00 0.00 42.46 39.05 2kjg s ILE 3 CO 0.01 -1.62 1.16 0.18 0.24 0.00 0.00 174.94 174.91 2kjg n LEU 4 N 10.73 1.74 0.04 0.37 4.77 -1.26 -3.71 117.00 129.67 2kjg n LEU 4 Ca 0.45 -0.87 0.09 0.00 -0.03 0.00 0.00 56.01 55.65 2kjg n LEU 4 Cb 0.47 -0.26 0.39 0.00 -2.33 0.00 0.00 43.42 41.69 2kjg n LEU 4 CO 0.72 0.37 0.79 -0.62 -1.33 0.00 0.00 177.39 177.32 2kjg n GLU 5 N 0.29 0.06 -4.60 3.23 1.02 -1.26 -4.70 120.64 114.68 2kjg n GLU 5 Ca 0.09 0.27 -0.33 0.00 -0.02 0.00 0.00 57.16 57.17 2kjg n GLU 5 Cb 0.31 -1.61 -0.13 0.00 -0.02 0.00 0.00 31.44 29.98 2kjg n GLU 5 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 2kjg s ASP 6 N -3.40 4.41 0.37 1.62 -1.08 -1.24 -5.01 116.67 112.33 2kjg s ASP 6 Ca 0.07 -0.21 0.16 0.00 -0.52 0.00 0.00 52.55 52.04 2kjg s ASP 6 Cb 0.10 -1.64 0.70 0.00 -1.46 0.00 0.00 42.92 40.63 2kjg s ASP 6 CO 0.34 0.19 1.77 -0.65 0.52 0.00 0.00 175.17 177.34 2kjg h PRO 7 N 6.56 0.00 -0.02 4.34 0.11 -1.94 -2.90 132.00 138.15 2kjg h PRO 7 Ca -0.30 0.00 -0.19 0.00 0.11 0.00 0.00 66.00 65.62 2kjg h PRO 7 Cb 1.20 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.30 2kjg h PRO 7 CO 0.58 0.40 -0.83 0.93 -0.21 0.00 0.00 178.00 178.88 2kjg h GLU 8 N 0.00 0.24 -0.54 1.05 4.39 -1.96 -2.78 114.58 114.98 2kjg h GLU 8 Ca -0.00 -0.24 0.00 0.00 0.34 0.00 0.00 59.36 59.46 2kjg h GLU 8 Cb 0.80 0.06 -0.03 0.00 -0.10 0.00 0.00 28.75 29.48 2kjg h GLU 8 CO 0.05 0.94 0.35 0.35 -1.16 0.00 0.00 179.01 179.55 2kjg h PHE 9 N 0.15 0.69 -0.24 4.33 3.04 -1.88 -0.81 116.94 122.22 2kjg h PHE 9 Ca -0.04 0.01 -0.09 0.00 3.98 0.00 0.00 57.97 61.84 2kjg h PHE 9 Cb 1.43 -0.23 -0.01 0.00 2.56 0.00 0.00 35.95 39.69 2kjg h PHE 9 CO 0.03 0.44 -0.23 -0.24 -2.02 0.00 0.00 178.31 176.30 2kjg h VAL 10 N 0.73 1.25 -0.60 1.41 3.04 -1.43 -2.06 116.25 118.59 2kjg h VAL 10 Ca 0.20 -1.19 -0.04 0.00 -1.01 0.00 0.00 66.70 64.66 2kjg h VAL 10 Cb -0.07 1.32 -0.03 0.00 -2.01 0.00 0.00 31.29 30.50 2kjg h VAL 10 CO -0.04 0.38 0.23 0.11 -1.01 0.00 0.00 177.57 177.23 2kjg h LYS 11 N 0.39 0.88 -0.70 4.17 1.57 -1.10 -2.01 116.57 119.76 2kjg h LYS 11 Ca 0.06 -0.14 -0.03 0.00 -1.87 0.00 0.00 60.65 58.67 2kjg h LYS 11 Cb 0.61 -0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.74 2kjg h LYS 11 CO 0.04 0.73 0.32 -0.07 -0.57 0.00 0.00 179.45 179.90 2kjg h LEU 12 N 0.86 0.92 -0.93 2.94 3.38 -0.49 -0.14 115.31 121.85 2kjg h LEU 12 Ca 0.20 -0.11 -0.07 0.00 0.09 0.00 0.00 57.88 57.99 2kjg h LEU 12 Cb 0.19 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.69 2kjg h LEU 12 CO -0.02 0.79 -0.34 0.03 0.09 0.00 0.00 178.44 179.00 2kjg h ARG 13 N 1.00 0.00 0.00 1.13 3.08 -0.95 0.87 114.38 119.51 2kjg h ARG 13 Ca 0.24 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.28 2kjg h ARG 13 Cb 0.14 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.18 2kjg h ARG 13 CO -0.03 0.34 -0.12 1.96 -1.07 0.00 0.00 179.97 181.05 2kjg h GLN 14 N 0.00 0.00 0.02 0.04 4.20 -0.68 -3.34 115.11 115.34 2kjg h GLN 14 Ca -0.00 0.00 -0.11 0.00 0.06 0.00 0.00 58.65 58.59 2kjg h GLN 14 Cb 0.88 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.65 2kjg h GLN 14 CO 0.04 0.07 -0.60 0.35 -0.67 0.00 0.00 178.83 178.02 2kjg h PHE 15 N 0.00 0.08 -0.83 2.96 3.57 -0.17 -3.51 116.94 119.04 2kjg h PHE 15 Ca -0.00 -0.06 0.02 0.00 3.53 0.00 0.00 57.97 61.46 2kjg h PHE 15 Cb 1.06 -0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.79 2kjg h PHE 15 CO 0.00 1.24 -0.03 1.63 -2.23 0.00 0.00 178.31 178.92 2kjg n LYS 16 N -4.45 -0.17 -2.31 1.11 5.02 0.22 -4.59 118.16 112.99 2kjg n LYS 16 Ca -0.19 0.11 -0.41 0.00 -2.02 0.00 0.00 58.31 55.80 2kjg n LYS 16 Cb 0.61 -0.21 -0.01 0.00 -0.02 0.00 0.00 35.03 35.40 2kjg n LYS 16 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2kjg n GLY 17 N -0.34 2.73 1.04 0.72 0.00 -1.26 -4.50 105.19 103.59 2kjg n GLY 17 Ca 0.00 -1.39 0.11 0.00 0.00 0.00 0.00 46.02 44.74 2kjg n GLY 17 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2kjg n LYS 18 N 7.91 2.35 -4.39 1.61 5.02 -1.26 -4.90 118.16 124.50 2kjg n LYS 18 Ca 0.49 -2.05 -0.25 0.00 -2.02 0.00 0.00 58.31 54.48 2kjg n LYS 18 Cb 0.45 -1.49 -0.09 0.00 -0.02 0.00 0.00 35.03 33.88 2kjg n LYS 18 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 2kjg s VAL 19 N -1.49 2.81 -0.12 -0.18 -7.23 -1.26 -4.98 120.40 107.95 2kjg s VAL 19 Ca 0.38 -2.12 -0.29 0.00 -1.81 0.00 0.00 61.98 58.14 2kjg s VAL 19 Cb 0.22 -2.45 -0.02 0.00 0.56 0.00 0.00 36.38 34.68 2kjg s VAL 19 CO 0.30 -0.31 1.26 0.20 -0.31 0.00 0.00 175.10 176.24 2kjg s ASN 20 N -3.33 6.97 0.15 4.85 0.01 -1.26 -4.93 114.94 117.40 2kjg s ASN 20 Ca 0.28 1.76 -0.19 0.00 -0.71 0.00 0.00 52.86 54.00 2kjg s ASN 20 Cb -0.06 -2.54 0.04 0.00 0.41 0.00 0.00 41.25 39.09 2kjg s ASN 20 CO 0.15 -0.71 1.67 0.15 -1.51 0.00 0.00 177.10 176.86 2kjg h PHE 21 N 7.99 -0.26 0.00 2.20 3.57 -1.98 -0.21 116.94 128.25 2kjg h PHE 21 Ca -0.30 0.03 -0.05 0.00 3.53 0.00 0.00 57.97 61.19 2kjg h PHE 21 Cb 1.13 0.16 -0.01 0.00 2.79 0.00 0.00 35.95 40.02 2kjg h PHE 21 CO 0.78 -0.17 -0.22 -0.91 -2.23 0.00 0.00 178.31 175.56 2kjg h ASN 22 N -0.06 0.00 0.03 0.41 2.35 -1.98 0.13 115.58 116.47 2kjg h ASN 22 Ca 0.15 0.00 -0.26 0.00 -0.55 0.00 0.00 56.30 55.63 2kjg h ASN 22 Cb 0.28 0.00 0.02 0.00 0.05 0.00 0.00 38.32 38.67 2kjg h ASN 22 CO -0.33 0.22 -1.04 0.25 -1.65 0.00 0.00 177.43 174.88 2kjg h LEU 23 N 0.00 0.88 -0.54 1.61 5.85 -1.70 -0.48 115.31 120.94 2kjg h LEU 23 Ca -0.00 -0.71 -0.03 0.00 0.84 0.00 0.00 57.88 57.98 2kjg h LEU 23 Cb 0.40 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.14 2kjg h LEU 23 CO 0.03 1.51 0.21 0.58 -0.34 0.00 0.00 178.44 180.43 2kjg h VAL 24 N 0.38 1.22 -0.96 1.05 2.07 -0.42 0.32 116.25 119.91 2kjg h VAL 24 Ca -0.13 -0.70 0.05 0.00 0.82 0.00 0.00 66.70 66.75 2kjg h VAL 24 Cb 1.69 0.67 -0.06 0.00 -1.52 0.00 0.00 31.29 32.07 2kjg h VAL 24 CO 0.20 0.27 0.62 -0.03 0.02 0.00 0.00 177.57 178.65 2kjg h MET 25 N 0.74 1.11 -0.24 1.57 1.85 -0.93 -0.03 114.93 119.00 2kjg h MET 25 Ca 0.18 -0.07 -0.06 0.00 -0.61 0.00 0.00 59.70 59.15 2kjg h MET 25 Cb 0.21 -0.25 -0.01 0.00 0.43 0.00 0.00 31.60 31.98 2kjg h MET 25 CO -0.01 0.74 -0.07 0.37 -0.40 0.00 0.00 176.91 177.53 2kjg h GLN 26 N 1.15 0.47 -0.62 0.39 4.15 -0.29 -1.40 115.11 118.95 2kjg h GLN 26 Ca 0.40 -0.19 0.07 0.00 0.77 0.00 0.00 58.65 59.70 2kjg h GLN 26 Cb 0.11 -0.02 -0.06 0.00 0.21 0.00 0.00 27.48 27.72 2kjg h GLN 26 CO -0.14 0.71 0.31 0.82 -1.93 0.00 0.00 178.83 178.60 2kjg h ILE 27 N 0.21 0.90 -0.18 2.39 1.08 0.68 0.36 117.51 122.96 2kjg h ILE 27 Ca 0.06 -0.19 -0.11 0.00 -0.39 0.00 0.00 64.86 64.22 2kjg h ILE 27 Cb 0.54 0.29 -0.01 0.00 -3.07 0.00 0.00 36.82 34.57 2kjg h ILE 27 CO 0.03 0.10 -0.37 -0.07 -0.69 0.00 0.00 178.15 177.15 2kjg h LEU 28 N 0.57 0.40 -0.17 1.44 3.38 -1.03 -2.85 115.31 117.04 2kjg h LEU 28 Ca 0.29 -0.16 -0.12 0.00 0.09 0.00 0.00 57.88 57.98 2kjg h LEU 28 Cb 0.24 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 40.88 2kjg h LEU 28 CO -0.22 0.74 -0.38 -0.78 0.09 0.00 0.00 178.44 177.90 2kjg h ASP 29 N 0.33 0.63 -0.04 -0.43 3.58 0.07 -2.43 116.42 118.13 2kjg h ASP 29 Ca 0.04 -0.56 0.04 0.00 0.42 0.00 0.00 57.03 56.96 2kjg h ASP 29 Cb 0.80 -0.18 -0.05 0.00 1.72 0.00 0.00 39.33 41.62 2kjg h ASP 29 CO 0.06 1.07 -0.26 -0.33 -2.88 0.00 0.00 179.24 176.91 2kjg h GLU 30 N 0.21 -0.36 -0.23 0.28 4.39 -0.26 0.71 114.58 119.34 2kjg h GLU 30 Ca 0.00 0.02 -0.10 0.00 0.34 0.00 0.00 59.36 59.63 2kjg h GLU 30 Cb 0.98 0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 29.70 2kjg h GLU 30 CO 0.08 -0.24 -0.28 -0.84 -1.16 0.00 0.00 179.01 176.57 2kjg h ILE 31 N -0.37 1.27 0.12 3.13 3.07 -1.55 0.24 117.51 123.42 2kjg h ILE 31 Ca 0.07 -1.31 -0.01 0.00 1.55 0.00 0.00 64.86 65.17 2kjg h ILE 31 Cb 0.48 1.41 0.00 0.00 -0.27 0.00 0.00 36.82 38.44 2kjg h ILE 31 CO -0.25 0.41 -0.06 -0.08 -1.05 0.00 0.00 178.15 177.12 2kjg h GLU 32 N 0.39 -0.16 -0.01 0.16 4.81 -0.86 0.69 114.58 119.60 2kjg h GLU 32 Ca 0.05 0.01 -0.13 0.00 -0.13 0.00 0.00 59.36 59.16 2kjg h GLU 32 Cb 0.70 0.04 -0.02 0.00 0.63 0.00 0.00 28.75 30.09 2kjg h GLU 32 CO 0.05 0.03 -0.61 1.37 -0.73 0.00 0.00 179.01 179.12 2kjg h LEU 33 N -0.33 0.03 -0.02 1.64 8.10 -0.76 -2.59 115.31 121.37 2kjg h LEU 33 Ca -0.02 -0.02 -0.12 0.00 0.11 0.00 0.00 57.88 57.84 2kjg h LEU 33 Cb 0.27 -0.01 0.01 0.00 -0.44 0.00 0.00 40.66 40.49 2kjg h LEU 33 CO 0.03 0.63 -0.44 -0.78 -4.11 0.00 0.00 178.44 173.77 2kjg h ASP 34 N 0.02 0.43 0.46 0.17 1.82 -0.80 -3.36 116.42 115.15 2kjg h ASP 34 Ca -0.01 -0.73 -0.02 0.00 -0.39 0.00 0.00 57.03 55.88 2kjg h ASP 34 Cb 1.08 -0.13 0.00 0.00 0.68 0.00 0.00 39.33 40.97 2kjg h ASP 34 CO 0.08 1.10 -0.22 0.25 -1.61 0.00 0.00 179.24 178.84 2kjg h LEU 35 N -0.21 -0.52 0.00 2.28 6.46 -0.91 -3.45 115.31 118.97 2kjg h LEU 35 Ca -0.05 0.02 0.00 0.00 -0.12 0.00 0.00 57.88 57.73 2kjg h LEU 35 Cb 1.15 0.13 0.00 0.00 -0.73 0.00 0.00 40.66 41.21 2kjg h LEU 35 CO 0.09 -0.17 0.00 0.54 -0.62 0.00 0.00 178.44 178.28 2kjg n ARG 36 N -4.76 0.00 -1.48 1.25 5.12 -0.98 -0.32 116.66 115.49 2kjg n ARG 36 Ca -0.08 0.00 -0.04 0.00 -1.93 0.00 0.00 57.85 55.81 2kjg n ARG 36 Cb 0.24 0.00 -0.01 0.00 -1.16 0.00 0.00 32.46 31.53 2kjg n ARG 36 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2kjg n GLY 37 N 0.00 0.93 0.00 -0.13 0.00 -1.26 -5.06 105.19 99.67 2kjg n GLY 37 Ca 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 45.78 2kjg n GLY 37 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2kjg n SER 38 N -0.22 0.00 0.00 1.61 3.41 0.57 -5.01 113.62 113.98 2kjg n SER 38 Ca -0.18 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.43 2kjg n SER 38 Cb 0.82 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.77 2kjg n SER 38 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 2kjg n ASP 39 N -0.23 0.00 -3.55 4.04 2.03 -1.26 -5.11 116.55 112.46 2kjg n ASP 39 Ca 0.00 0.00 -0.07 0.00 0.52 0.00 0.00 54.79 55.24 2kjg n ASP 39 Cb 0.00 -0.33 -0.03 0.00 -0.72 0.00 0.00 41.12 40.04 2kjg n ASP 39 CO 0.00 0.00 0.00 0.21 -1.92 0.00 0.00 177.20 175.49 2kjg s ASN 40 N -3.13 -0.29 0.21 1.67 3.84 -1.26 -5.02 114.94 110.96 2kjg s ASN 40 Ca 0.00 0.08 -0.05 0.00 0.21 0.00 0.00 52.86 53.11 2kjg s ASN 40 Cb 0.00 0.28 0.16 0.00 -0.55 0.00 0.00 41.25 41.14 2kjg s ASN 40 CO 0.00 -0.43 1.61 -0.29 -2.79 0.00 0.00 177.10 175.20 2kjg h ILE 41 N 2.12 1.27 -0.15 -5.21 2.10 -1.98 -2.00 117.51 113.66 2kjg h ILE 41 Ca -0.17 -1.38 -0.06 0.00 1.08 0.00 0.00 64.86 64.33 2kjg h ILE 41 Cb 1.20 1.25 -0.01 0.00 -1.09 0.00 0.00 36.82 38.17 2kjg h ILE 41 CO 0.28 0.46 -0.19 0.07 -1.08 0.00 0.00 178.15 177.69 2kjg h LYS 42 N 0.67 0.26 -0.33 2.19 2.10 -1.96 0.20 116.57 119.71 2kjg h LYS 42 Ca 0.09 -0.07 -0.05 0.00 -2.00 0.00 0.00 60.65 58.61 2kjg h LYS 42 Cb 0.77 -0.03 -0.01 0.00 -0.90 0.00 0.00 32.23 32.06 2kjg h LYS 42 CO 0.06 0.45 -0.01 1.15 -2.00 0.00 0.00 179.45 179.11 2kjg h THR 43 N 0.24 1.26 -0.65 0.07 2.02 -1.88 -0.95 112.91 113.02 2kjg h THR 43 Ca 0.04 -0.97 -0.05 0.00 0.77 0.00 0.00 66.41 66.20 2kjg h THR 43 Cb 0.49 1.24 -0.03 0.00 -1.74 0.00 0.00 68.15 68.11 2kjg h THR 43 CO 0.03 0.32 0.20 0.28 0.37 0.00 0.00 175.52 176.72 2kjg h SER 44 N 0.39 0.92 -0.74 4.18 0.02 -0.63 -2.29 113.55 115.40 2kjg h SER 44 Ca 0.09 -0.16 0.10 0.00 -0.84 0.00 0.00 61.79 60.98 2kjg h SER 44 Cb 0.46 -0.24 -0.07 0.00 0.14 0.00 0.00 62.40 62.68 2kjg h SER 44 CO 0.02 0.87 0.38 0.40 -1.14 0.00 0.00 176.83 177.36 2kjg h ILE 45 N 0.96 0.86 -0.25 3.27 1.08 -0.15 -2.43 117.51 120.85 2kjg h ILE 45 Ca 0.21 -0.22 0.05 0.00 -0.39 0.00 0.00 64.86 64.51 2kjg h ILE 45 Cb 0.28 0.15 -0.05 0.00 -3.07 0.00 0.00 36.82 34.13 2kjg h ILE 45 CO -0.01 0.12 -0.08 0.40 -0.69 0.00 0.00 178.15 177.89 2kjg h ILE 46 N 0.65 0.71 0.27 -0.67 2.04 -0.59 0.29 117.51 120.20 2kjg h ILE 46 Ca 0.37 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.21 2kjg h ILE 46 Cb 0.38 0.71 0.00 0.00 -0.74 0.00 0.00 36.82 37.17 2kjg h ILE 46 CO -0.27 0.00 -0.13 1.88 0.00 0.00 0.00 178.15 179.63 2kjg h TYR 47 N -0.03 -0.34 -0.54 1.37 0.05 -1.37 -2.02 116.97 114.10 2kjg h TYR 47 Ca 0.12 -0.01 0.02 0.00 0.05 0.00 0.00 58.73 58.92 2kjg h TYR 47 Cb 0.21 0.11 -0.04 0.00 1.01 0.00 0.00 36.73 38.03 2kjg h TYR 47 CO -0.27 -0.11 0.33 0.28 -1.05 0.00 0.00 178.16 177.34 2kjg h VAL 48 N -0.51 1.06 0.00 -2.88 2.07 -1.26 0.43 116.25 115.17 2kjg h VAL 48 Ca -0.04 -0.22 -0.09 0.00 0.82 0.00 0.00 66.70 67.17 2kjg h VAL 48 Cb 0.38 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 2kjg h VAL 48 CO 0.06 0.12 -0.41 1.88 0.02 0.00 0.00 177.57 179.24 2kjg h TYR 49 N 0.65 0.00 0.00 1.57 -1.99 -0.93 0.15 116.97 116.42 2kjg h TYR 49 Ca 0.22 0.00 -0.12 0.00 2.00 0.00 0.00 58.73 60.83 2kjg h TYR 49 Cb 0.02 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 38.73 2kjg h TYR 49 CO -0.06 0.41 -0.63 0.77 -0.00 0.00 0.00 178.16 178.66 2kjg h SER 50 N 0.00 0.00 0.03 3.88 0.02 -0.64 -3.25 113.55 113.59 2kjg h SER 50 Ca -0.00 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 60.94 2kjg h SER 50 Cb 0.88 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.42 2kjg h SER 50 CO 0.05 0.55 -0.01 -1.28 -1.14 0.00 0.00 176.83 175.00 2kjg h SER 51 N 0.00 -0.03 -1.71 3.07 0.87 -0.46 -3.37 113.55 111.91 2kjg h SER 51 Ca -0.02 -0.64 -0.71 0.00 -1.23 0.00 0.00 61.79 59.19 2kjg h SER 51 Cb 1.43 0.01 -0.26 0.00 -0.44 0.00 0.00 62.40 63.15 2kjg h SER 51 CO 0.07 0.75 0.94 1.41 -0.53 0.00 0.00 176.83 179.46 2kjg n HIS 52 N -4.72 2.79 -0.22 2.24 8.25 0.48 -4.77 115.22 119.27 2kjg n HIS 52 Ca -0.07 -2.35 0.02 0.00 -0.26 0.00 0.00 57.72 55.06 2kjg n HIS 52 Cb 0.32 -1.25 0.12 0.00 1.12 0.00 0.00 29.99 30.30 2kjg n HIS 52 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 2kjg h LEU 53 N 3.00 -0.29 -0.15 2.41 3.38 -1.73 -3.01 115.31 118.92 2kjg h LEU 53 Ca 0.54 0.16 0.05 0.00 0.09 0.00 0.00 57.88 58.72 2kjg h LEU 53 Cb 0.24 0.29 -0.05 0.00 0.09 0.00 0.00 40.66 41.23 2kjg h LEU 53 CO 1.37 -0.13 -0.16 -0.78 0.09 0.00 0.00 178.44 178.82 2kjg h ASP 54 N 0.12 -0.52 0.45 -0.43 3.58 -1.90 0.50 116.42 118.21 2kjg h ASP 54 Ca 0.35 0.10 -0.15 0.00 0.42 0.00 0.00 57.03 57.74 2kjg h ASP 54 Cb 0.57 0.25 -0.01 0.00 1.72 0.00 0.00 39.33 41.86 2kjg h ASP 54 CO -0.57 -0.21 -0.64 -0.08 -2.88 0.00 0.00 179.24 174.86 2kjg h GLU 55 N -0.20 0.18 -0.02 0.28 4.57 -1.96 -2.51 114.58 114.93 2kjg h GLU 55 Ca 0.10 -0.14 -0.00 0.00 -1.18 0.00 0.00 59.36 58.15 2kjg h GLU 55 Cb 0.35 0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 28.96 2kjg h GLU 55 CO -0.26 0.76 0.01 0.82 -1.18 0.00 0.00 179.01 179.15 2kjg h ILE 56 N 0.13 1.15 0.00 2.32 1.08 -1.30 -2.44 117.51 118.45 2kjg h ILE 56 Ca -0.01 -0.43 -0.10 0.00 -0.39 0.00 0.00 64.86 63.93 2kjg h ILE 56 Cb 1.16 1.40 -0.01 0.00 -3.07 0.00 0.00 36.82 36.29 2kjg h ILE 56 CO 0.10 0.12 -0.48 0.08 -0.69 0.00 0.00 178.15 177.27 2kjg h ARG 57 N -0.14 0.00 -0.13 2.37 0.11 -0.82 -0.53 114.38 115.24 2kjg h ARG 57 Ca 0.01 0.00 -0.14 0.00 0.10 0.00 0.00 59.98 59.94 2kjg h ARG 57 Cb 0.18 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.25 2kjg h ARG 57 CO -0.00 0.48 -0.54 0.87 0.10 0.00 0.00 179.97 180.88 2kjg h LYS 58 N 0.00 0.37 -1.58 0.08 1.79 -1.35 -3.31 116.57 112.57 2kjg h LYS 58 Ca -0.00 -0.22 -0.49 0.00 -2.18 0.00 0.00 60.65 57.76 2kjg h LYS 58 Cb 0.86 0.02 -0.41 0.00 -1.58 0.00 0.00 32.23 31.12 2kjg h LYS 58 CO 0.06 0.81 -0.98 0.09 -1.08 0.00 0.00 179.45 178.35 2kjg n ASN 59 N -3.94 2.68 -0.07 0.86 3.02 -0.93 -4.90 115.26 111.98 2kjg n ASN 59 Ca -0.02 -3.21 0.04 0.00 -0.03 0.00 0.00 54.58 51.35 2kjg n ASN 59 Cb 0.58 -0.54 0.38 0.00 -0.61 0.00 0.00 39.78 39.59 2kjg n ASN 59 CO 0.00 0.00 0.00 0.07 -2.62 0.00 0.00 177.26 174.71 2kjg h LYS 60 N 2.89 0.66 -0.70 3.52 2.10 -1.19 -0.94 116.57 122.91 2kjg h LYS 60 Ca 0.09 -0.04 -0.06 0.00 -2.00 0.00 0.00 60.65 58.64 2kjg h LYS 60 Cb 0.95 -0.15 -0.03 0.00 -0.90 0.00 0.00 32.23 32.10 2kjg h LYS 60 CO 0.65 0.44 0.19 0.93 -2.00 0.00 0.00 179.45 179.65 2kjg h GLU 61 N 0.68 1.11 0.01 0.07 5.08 -1.91 0.25 114.58 119.87 2kjg h GLU 61 Ca 0.20 -0.26 -0.00 0.00 -1.00 0.00 0.00 59.36 58.30 2kjg h GLU 61 Cb -0.03 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.07 2kjg h GLU 61 CO -0.05 0.97 -0.00 0.35 -1.00 0.00 0.00 179.01 179.28 2kjg h PHE 62 N 1.04 -0.01 -0.19 4.33 3.57 -1.60 -1.69 116.94 122.39 2kjg h PHE 62 Ca 0.22 -0.00 -0.12 0.00 3.53 0.00 0.00 57.97 61.61 2kjg h PHE 62 Cb 0.35 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.08 2kjg h PHE 62 CO 0.03 0.27 -0.38 1.88 -2.23 0.00 0.00 178.31 177.88 2kjg h TYR 63 N -0.29 0.49 -0.26 0.41 0.05 -1.07 -0.01 116.97 116.28 2kjg h TYR 63 Ca -0.00 -0.13 -0.06 0.00 0.05 0.00 0.00 58.73 58.59 2kjg h TYR 63 Cb 0.29 -0.11 -0.01 0.00 1.01 0.00 0.00 36.73 37.91 2kjg h TYR 63 CO 0.02 0.74 -0.07 0.22 -1.05 0.00 0.00 178.16 178.02 2kjg h ASP 64 N 0.35 0.51 -0.39 3.88 1.82 -0.47 -0.20 116.42 121.93 2kjg h ASP 64 Ca 0.04 -0.37 -0.05 0.00 -0.39 0.00 0.00 57.03 56.25 2kjg h ASP 64 Cb 0.83 -0.14 -0.01 0.00 0.68 0.00 0.00 39.33 40.68 2kjg h ASP 64 CO 0.07 0.77 0.03 0.24 -1.61 0.00 0.00 179.24 178.74 2kjg h MET 65 N 0.25 0.67 -0.57 0.28 2.86 -1.13 -2.20 114.93 115.09 2kjg h MET 65 Ca 0.06 -0.19 -0.09 0.00 -2.06 0.00 0.00 59.70 57.42 2kjg h MET 65 Cb 0.55 -0.07 -0.02 0.00 0.06 0.00 0.00 31.60 32.12 2kjg h MET 65 CO 0.03 0.74 -0.01 -0.84 1.06 0.00 0.00 176.91 177.89 2kjg h ILE 66 N 0.50 1.26 -0.95 -1.22 3.07 -0.97 -1.20 117.51 118.00 2kjg h ILE 66 Ca 0.11 -1.13 0.09 0.00 1.55 0.00 0.00 64.86 65.48 2kjg h ILE 66 Cb 0.42 0.83 -0.07 0.00 -0.27 0.00 0.00 36.82 37.73 2kjg h ILE 66 CO 0.01 0.41 0.60 0.00 -1.05 0.00 0.00 178.15 178.12 2kjg h ALA 67 N 1.07 1.37 0.32 0.16 0.00 -0.86 0.55 119.26 121.86 2kjg h ALA 67 Ca 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 2kjg h ALA 67 Cb 0.55 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.10 2kjg h ALA 67 CO 0.03 0.29 -0.15 1.49 0.00 0.00 0.00 179.25 180.91 2kjg h GLU 68 N 1.03 -0.41 -0.87 0.00 4.57 -1.08 -2.83 114.58 114.98 2kjg h GLU 68 Ca 0.44 0.03 0.04 0.00 -1.18 0.00 0.00 59.36 58.69 2kjg h GLU 68 Cb 0.30 0.09 -0.05 0.00 -0.16 0.00 0.00 28.75 28.93 2kjg h GLU 68 CO -0.22 -0.13 0.56 0.82 -1.18 0.00 0.00 179.01 178.86 2kjg h ILE 69 N -0.67 1.12 -0.30 2.32 2.04 -0.44 -1.15 117.51 120.42 2kjg h ILE 69 Ca -0.04 -0.37 0.05 0.00 1.00 0.00 0.00 64.86 65.50 2kjg h ILE 69 Cb 0.47 -0.05 -0.04 0.00 -0.74 0.00 0.00 36.82 36.46 2kjg h ILE 69 CO 0.07 0.19 0.04 -0.07 0.00 0.00 0.00 178.15 178.38 2kjg h LEU 70 N 1.07 -0.04 -0.20 1.44 3.38 0.08 0.31 115.31 121.35 2kjg h LEU 70 Ca 0.36 0.06 -0.06 0.00 0.09 0.00 0.00 57.88 58.33 2kjg h LEU 70 Cb 0.05 0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 2kjg h LEU 70 CO -0.13 0.02 -0.10 1.56 0.09 0.00 0.00 178.44 179.88 2kjg h GLN 71 N 0.14 0.42 -0.17 1.13 4.20 -1.18 0.34 115.11 119.99 2kjg h GLN 71 Ca 0.14 -0.18 0.02 0.00 0.06 0.00 0.00 58.65 58.69 2kjg h GLN 71 Cb 0.17 -0.01 -0.02 0.00 0.30 0.00 0.00 27.48 27.91 2kjg h GLN 71 CO -0.21 0.71 0.02 -0.09 -0.67 0.00 0.00 178.83 178.59 2kjg h ARG 72 N 0.12 0.08 0.00 1.46 2.43 -0.96 -2.93 114.38 114.57 2kjg h ARG 72 Ca 0.04 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.21 2kjg h ARG 72 Cb 0.59 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.12 2kjg h ARG 72 CO 0.03 0.05 -0.59 1.88 -1.51 0.00 0.00 179.97 179.83 2kjg h TYR 73 N 0.08 0.00 -0.13 2.20 -1.99 -0.38 -3.11 116.97 113.64 2kjg h TYR 73 Ca 0.08 0.00 -0.08 0.00 2.00 0.00 0.00 58.73 60.72 2kjg h TYR 73 Cb 0.08 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 38.80 2kjg h TYR 73 CO -0.15 0.00 -0.30 -0.92 -0.00 0.00 0.00 178.16 176.80 2kjg h TYR 74 N 0.00 0.28 0.00 4.88 3.20 -0.74 0.40 116.97 124.99 2kjg h TYR 74 Ca 0.00 -0.06 0.00 0.00 3.14 0.00 0.00 58.73 61.81 2kjg h TYR 74 Cb 0.75 -0.07 0.00 0.00 1.54 0.00 0.00 36.73 38.95 2kjg h TYR 74 CO 0.00 0.53 -0.11 0.87 -1.64 0.00 0.00 178.16 177.80 2kjg h LYS 75 N 0.22 0.00 0.02 1.82 1.57 -1.54 -2.63 116.57 116.03 2kjg h LYS 75 Ca 0.03 0.00 -0.35 0.00 -1.87 0.00 0.00 60.65 58.46 2kjg h LYS 75 Cb 0.64 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.90 2kjg h LYS 75 CO 0.05 0.00 -1.94 1.17 -0.57 0.00 0.00 179.45 178.15 2kjg n LYS 76 N -2.74 0.61 0.00 3.15 4.81 -0.75 -4.82 118.16 118.43 2kjg n LYS 76 Ca 0.04 0.38 0.00 0.00 -0.87 0.00 0.00 58.31 57.86 2kjg n LYS 76 Cb 0.49 -1.63 0.00 0.00 0.02 0.00 0.00 35.03 33.91 2kjg n LYS 76 CO 0.00 0.00 0.00 0.44 1.17 0.00 0.00 177.40 179.01 2kjg n ILE 77 N -4.10 0.00 0.00 3.15 -5.35 0.13 -5.08 119.36 108.11 2kjg n ILE 77 Ca -0.41 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.07 2kjg n ILE 77 Cb 0.84 -0.67 0.00 0.00 -1.74 0.00 0.00 39.64 38.07 2kjg n ILE 77 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2kjg n GLY 78 N 2.19 3.77 0.28 3.28 0.00 -0.38 -4.76 105.19 109.56 2kjg n GLY 78 Ca 0.00 -1.49 0.03 0.00 0.00 0.00 0.00 46.02 44.56 2kjg n GLY 78 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 2kjg h ILE 79 N 0.27 1.14 -0.36 -0.61 6.09 -1.81 -0.93 117.51 121.31 2kjg h ILE 79 Ca 0.00 -0.47 0.07 0.00 -1.37 0.00 0.00 64.86 63.08 2kjg h ILE 79 Cb 0.00 0.79 -0.06 0.00 0.47 0.00 0.00 36.82 38.02 2kjg h ILE 79 CO 0.00 0.17 -0.04 -0.33 -3.07 0.00 0.00 178.15 174.88 2kjg h GLU 80 N 0.45 0.05 -0.14 2.19 3.07 -1.95 0.19 114.58 118.43 2kjg h GLU 80 Ca 0.11 -0.00 -0.04 0.00 -0.50 0.00 0.00 59.36 58.93 2kjg h GLU 80 Cb 0.14 -0.01 -0.00 0.00 -0.84 0.00 0.00 28.75 28.04 2kjg h GLU 80 CO -0.01 0.03 -0.07 -0.91 -1.40 0.00 0.00 179.01 176.65 2kjg h ASN 81 N 0.05 0.31 -0.65 1.42 4.21 -1.65 -3.10 115.58 116.17 2kjg h ASN 81 Ca 0.17 -0.42 -0.04 0.00 1.21 0.00 0.00 56.30 57.22 2kjg h ASN 81 Cb 0.25 -0.09 -0.03 0.00 -1.12 0.00 0.00 38.32 37.34 2kjg h ASN 81 CO -0.33 0.66 0.26 0.58 -1.29 0.00 0.00 177.43 177.31 2kjg h VAL 82 N -0.04 1.24 -0.33 2.81 2.07 -0.80 0.20 116.25 121.40 2kjg h VAL 82 Ca 0.03 -0.75 0.07 0.00 0.82 0.00 0.00 66.70 66.87 2kjg h VAL 82 Cb 0.55 0.44 -0.07 0.00 -1.52 0.00 0.00 31.29 30.69 2kjg h VAL 82 CO 0.02 0.30 -0.10 -1.13 0.02 0.00 0.00 177.57 176.68 2kjg h ASN 83 N 0.98 -0.37 -0.28 0.57 -0.73 -0.60 0.38 115.58 115.53 2kjg h ASN 83 Ca 0.23 0.11 -0.17 0.00 1.87 0.00 0.00 56.30 58.33 2kjg h ASN 83 Cb 0.20 0.23 -0.00 0.00 0.27 0.00 0.00 38.32 39.02 2kjg h ASN 83 CO -0.02 -0.13 -0.48 -0.61 -0.37 0.00 0.00 177.43 175.81 2kjg h GLN 84 N -0.03 0.85 -0.14 6.67 -0.00 -1.38 -2.86 115.11 118.23 2kjg h GLN 84 Ca 0.16 -0.50 -0.10 0.00 -0.00 0.00 0.00 58.65 58.21 2kjg h GLN 84 Cb 0.28 0.04 -0.01 0.00 0.00 0.00 0.00 27.48 27.79 2kjg h GLN 84 CO -0.36 1.14 -0.35 -0.07 0.00 0.00 0.00 178.83 179.19 2kjg h LEU 85 N 0.67 0.29 -0.73 -2.39 3.38 0.01 0.71 115.31 117.25 2kjg h LEU 85 Ca 0.03 -0.11 -0.11 0.00 0.09 0.00 0.00 57.88 57.79 2kjg h LEU 85 Cb 1.08 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.73 2kjg h LEU 85 CO 0.11 0.62 -0.16 0.40 0.09 0.00 0.00 178.44 179.51 2kjg h ILE 86 N 0.24 1.26 -0.53 1.22 1.08 -0.21 0.77 117.51 121.34 2kjg h ILE 86 Ca 0.03 -1.25 -0.10 0.00 -0.39 0.00 0.00 64.86 63.15 2kjg h ILE 86 Cb 0.74 1.10 -0.02 0.00 -3.07 0.00 0.00 36.82 35.57 2kjg h ILE 86 CO 0.06 0.43 -0.06 -0.07 -0.69 0.00 0.00 178.15 177.82 2kjg h LEU 87 N 0.72 0.92 -1.45 1.44 3.38 -1.20 -1.95 115.31 117.18 2kjg h LEU 87 Ca 0.11 -0.27 -0.01 0.00 0.09 0.00 0.00 57.88 57.80 2kjg h LEU 87 Cb 0.66 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.14 2kjg h LEU 87 CO 0.05 1.01 0.20 0.74 0.09 0.00 0.00 178.44 180.53 2kjg h THR 88 N 0.85 1.14 -0.14 0.22 2.02 -0.31 0.59 112.91 117.29 2kjg h THR 88 Ca 0.15 -0.40 0.03 0.00 0.77 0.00 0.00 66.41 66.96 2kjg h THR 88 Cb 0.58 0.61 -0.03 0.00 -1.74 0.00 0.00 68.15 67.58 2kjg h THR 88 CO 0.04 0.16 -0.03 0.74 0.37 0.00 0.00 175.52 176.80 2kjg h THR 89 N 0.58 0.87 0.12 3.16 2.02 -0.05 -1.89 112.91 117.72 2kjg h THR 89 Ca 0.15 -0.00 -0.35 0.00 0.77 0.00 0.00 66.41 66.97 2kjg h THR 89 Cb 0.06 0.86 -0.01 0.00 -1.74 0.00 0.00 68.15 67.32 2kjg h THR 89 CO -0.02 0.00 -1.91 0.16 0.37 0.00 0.00 175.52 174.12 2kjg h ILE 90 N 0.00 0.68 0.00 3.11 3.07 -1.41 -3.40 117.51 119.57 2kjg h ILE 90 Ca 0.07 -2.35 -0.15 0.00 1.55 0.00 0.00 64.86 63.98 2kjg h ILE 90 Cb 0.10 2.52 -0.02 0.00 -0.27 0.00 0.00 36.82 39.15 2kjg h ILE 90 CO -0.14 0.86 -0.70 0.50 -1.05 0.00 0.00 178.15 177.62 2kjg h LYS 91 N -0.00 0.00 -1.24 0.16 3.64 -0.92 -2.98 116.57 115.23 2kjg h LYS 91 Ca -0.41 0.00 -0.28 0.00 -1.27 0.00 0.00 60.65 58.69 2kjg h LYS 91 Cb 1.99 0.00 -0.14 0.00 -0.41 0.00 0.00 32.23 33.66 2kjg h LYS 91 CO 0.08 0.70 0.36 1.28 -2.27 0.00 0.00 179.45 179.60 2kjg n LEU 92 N -3.60 5.56 0.05 5.20 4.77 -0.71 -4.16 117.00 124.11 2kjg n LEU 92 Ca -0.01 -2.87 -0.02 0.00 -0.03 0.00 0.00 56.01 53.08 2kjg n LEU 92 Cb 0.71 -0.84 -0.01 0.00 -2.33 0.00 0.00 43.42 40.95 2kjg n LEU 92 CO 0.43 0.98 0.36 -0.08 -1.33 0.00 0.00 177.39 177.74 2kjg h GLU 93 N 0.93 -0.13 0.00 3.23 4.22 -1.75 -3.44 114.58 117.64 2kjg h GLU 93 Ca 0.30 0.01 0.00 0.00 0.08 0.00 0.00 59.36 59.75 2kjg h GLU 93 Cb 1.45 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.73 2kjg h GLU 93 CO 0.64 -0.09 0.00 1.58 -2.18 0.00 0.00 179.01 178.96 2kjg n HIS 94 N -2.48 0.00 -2.70 0.92 -0.00 -1.26 -4.53 115.22 105.17 2kjg n HIS 94 Ca -0.02 0.00 -0.42 0.00 -0.00 0.00 0.00 57.72 57.28 2kjg n HIS 94 Cb 0.05 0.00 -0.02 0.00 -0.00 0.00 0.00 29.99 30.02 2kjg n HIS 94 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2kjg s HIS 95 N 0.00 2.83 -0.74 1.57 5.65 -1.26 -4.93 115.29 118.42 2kjg s HIS 95 Ca 0.00 -1.27 -0.26 0.00 0.25 0.00 0.00 55.06 53.78 2kjg s HIS 95 Cb 0.00 -4.56 0.01 0.00 -1.18 0.00 0.00 32.58 26.84 2kjg s HIS 95 CO 0.00 -1.74 1.58 -1.58 -0.65 0.00 0.00 174.74 172.35 2kjg s HIS 96 N 3.88 2.02 -0.70 3.88 2.46 -1.26 -4.93 115.29 120.63 2kjg s HIS 96 Ca 0.44 0.25 -0.23 0.00 0.47 0.00 0.00 55.06 55.99 2kjg s HIS 96 Cb -0.01 -4.37 0.07 0.00 -0.13 0.00 0.00 32.58 28.14 2kjg s HIS 96 CO -0.05 -2.12 1.04 -1.58 -2.47 0.00 0.00 174.74 169.56 2kjg s HIS 97 N 7.36 2.63 0.00 3.88 5.65 -1.26 -4.68 115.29 128.87 2kjg s HIS 97 Ca 0.52 -0.53 0.00 0.00 0.25 0.00 0.00 55.06 55.30 2kjg s HIS 97 Cb -0.09 -4.36 0.00 0.00 -1.18 0.00 0.00 32.58 26.95 2kjg s HIS 97 CO 0.13 -1.72 0.00 1.58 -0.65 0.00 0.00 174.74 174.08 2kjg n HIS 98 N 7.95 0.00 -1.99 3.88 -0.00 -1.26 -5.24 115.22 118.57 2kjg n HIS 98 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 2kjg n HIS 98 Cb 0.46 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.45 2kjg n HIS 98 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92