#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 6.39 -0.88 6.12 0.01 -1.26 -4.93 113.70 119.15 2kjg s SER 2 Ca 0.00 0.08 -0.25 0.00 1.31 0.00 0.00 55.95 57.08 2kjg s SER 2 Cb 0.00 -2.55 -0.11 0.00 0.21 0.00 0.00 66.02 63.56 2kjg s SER 2 CO 0.00 -1.54 2.20 0.27 0.41 0.00 0.00 173.24 174.58 2kjg s ILE 3 N 5.13 3.19 -1.53 1.44 -4.36 -1.26 -4.77 121.20 119.05 2kjg s ILE 3 Ca 0.43 -0.19 0.16 0.00 -0.26 0.00 0.00 60.65 60.79 2kjg s ILE 3 Cb -0.08 -3.55 0.54 0.00 1.25 0.00 0.00 42.46 40.63 2kjg s ILE 3 CO 0.24 -0.39 1.43 0.18 0.24 0.00 0.00 174.94 176.64 2kjg n LEU 4 N 16.97 3.53 -0.12 0.37 4.77 -1.26 -4.18 117.00 137.07 2kjg n LEU 4 Ca 0.44 -1.78 -0.12 0.00 -0.03 0.00 0.00 56.01 54.53 2kjg n LEU 4 Cb 0.45 -0.46 0.00 0.00 -2.33 0.00 0.00 43.42 41.08 2kjg n LEU 4 CO 0.57 0.70 0.61 -0.33 -1.33 0.00 0.00 177.39 177.61 2kjg h GLU 5 N 3.26 0.92 -6.29 3.23 5.08 -2.03 -3.44 114.58 115.32 2kjg h GLU 5 Ca 0.00 -0.44 -0.54 0.00 -1.00 0.00 0.00 59.36 57.37 2kjg h GLU 5 Cb 1.03 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 30.23 2kjg h GLU 5 CO 0.11 1.10 0.22 0.34 -1.00 0.00 0.00 179.01 179.78 2kjg s ASP 6 N -6.80 7.22 0.31 1.42 -1.08 -1.26 -4.97 116.67 111.52 2kjg s ASP 6 Ca -0.11 1.47 0.13 0.00 -0.52 0.00 0.00 52.55 53.53 2kjg s ASP 6 Cb 0.12 -2.49 0.47 0.00 -1.46 0.00 0.00 42.92 39.56 2kjg s ASP 6 CO 0.87 -0.10 1.66 -0.65 0.52 0.00 0.00 175.17 177.47 2kjg h PRO 7 N 6.25 0.00 0.00 4.34 0.11 -1.95 -3.17 132.00 137.58 2kjg h PRO 7 Ca -0.42 0.00 -0.18 0.00 0.11 0.00 0.00 66.00 65.50 2kjg h PRO 7 Cb 1.21 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.30 2kjg h PRO 7 CO 0.73 0.53 -0.85 0.93 -0.21 0.00 0.00 178.00 179.14 2kjg h GLU 8 N 0.00 0.09 -0.71 1.05 5.08 -1.98 -2.71 114.58 115.40 2kjg h GLU 8 Ca -0.01 -0.10 0.02 0.00 -1.00 0.00 0.00 59.36 58.27 2kjg h GLU 8 Cb 1.02 0.03 -0.04 0.00 0.50 0.00 0.00 28.75 30.26 2kjg h GLU 8 CO 0.07 0.88 0.46 0.35 -1.00 0.00 0.00 179.01 179.77 2kjg h PHE 9 N 0.05 0.87 -0.19 4.33 3.57 -1.92 -1.53 116.94 122.12 2kjg h PHE 9 Ca -0.03 0.02 -0.10 0.00 3.53 0.00 0.00 57.97 61.39 2kjg h PHE 9 Cb 1.48 -0.29 -0.01 0.00 2.79 0.00 0.00 35.95 39.91 2kjg h PHE 9 CO 0.01 0.53 -0.33 -0.24 -2.23 0.00 0.00 178.31 176.05 2kjg h VAL 10 N 0.92 1.28 -0.83 1.41 3.04 -1.49 -1.48 116.25 119.10 2kjg h VAL 10 Ca 0.27 -1.38 0.02 0.00 -1.01 0.00 0.00 66.70 64.61 2kjg h VAL 10 Cb -0.05 1.50 -0.04 0.00 -2.01 0.00 0.00 31.29 30.68 2kjg h VAL 10 CO -0.08 0.43 0.55 0.11 -1.01 0.00 0.00 177.57 177.56 2kjg h LYS 11 N 0.33 1.04 -0.57 4.17 1.57 -1.08 -0.34 116.57 121.69 2kjg h LYS 11 Ca 0.04 -0.06 -0.09 0.00 -1.87 0.00 0.00 60.65 58.67 2kjg h LYS 11 Cb 0.74 -0.23 -0.02 0.00 0.08 0.00 0.00 32.23 32.79 2kjg h LYS 11 CO 0.06 0.69 0.01 -0.07 -0.57 0.00 0.00 179.45 179.57 2kjg h LEU 12 N 1.07 0.94 -1.02 2.94 3.38 -0.57 0.38 115.31 122.42 2kjg h LEU 12 Ca 0.32 -0.25 -0.02 0.00 0.09 0.00 0.00 57.88 58.02 2kjg h LEU 12 Cb -0.03 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.43 2kjg h LEU 12 CO -0.09 0.99 0.38 0.03 0.09 0.00 0.00 178.44 179.85 2kjg h ARG 13 N 0.89 1.08 0.00 1.13 2.47 -0.25 -0.48 114.38 119.22 2kjg h ARG 13 Ca 0.17 -0.14 -0.13 0.00 -1.26 0.00 0.00 59.98 58.61 2kjg h ARG 13 Cb 0.50 -0.20 -0.02 0.00 -1.65 0.00 0.00 29.97 28.60 2kjg h ARG 13 CO 0.02 0.81 -0.64 1.96 0.56 0.00 0.00 179.97 182.69 2kjg h GLN 14 N 1.07 0.00 -0.22 0.04 4.20 -0.77 -3.20 115.11 116.24 2kjg h GLN 14 Ca 0.27 0.00 -0.07 0.00 0.06 0.00 0.00 58.65 58.91 2kjg h GLN 14 Cb 0.08 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.85 2kjg h GLN 14 CO -0.04 0.64 -0.13 0.35 -0.67 0.00 0.00 178.83 178.98 2kjg h PHE 15 N 0.00 0.56 -1.10 2.96 3.57 -0.19 -3.50 116.94 119.23 2kjg h PHE 15 Ca -0.01 -0.14 0.12 0.00 3.53 0.00 0.00 57.97 61.47 2kjg h PHE 15 Cb 1.27 -0.13 -0.05 0.00 2.79 0.00 0.00 35.95 39.84 2kjg h PHE 15 CO 0.00 0.77 -0.30 1.17 -2.23 0.00 0.00 178.31 177.72 2kjg n LYS 16 N -4.50 -1.03 -1.44 1.11 4.81 -0.26 -4.51 118.16 112.35 2kjg n LYS 16 Ca -0.05 0.77 -0.40 0.00 -0.87 0.00 0.00 58.31 57.77 2kjg n LYS 16 Cb 0.35 -1.23 -0.05 0.00 0.02 0.00 0.00 35.03 34.12 2kjg n LYS 16 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 2kjg n GLY 17 N -3.08 2.24 0.03 3.14 0.00 -1.01 -4.48 105.19 102.03 2kjg n GLY 17 Ca -0.01 -1.14 0.13 0.00 0.00 0.00 0.00 46.02 44.99 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 7.33 0.12 -3.02 1.61 5.02 -1.26 -4.89 118.16 123.07 2kjg n LYS 18 Ca 0.49 0.06 -0.23 0.00 -2.02 0.00 0.00 58.31 56.60 2kjg n LYS 18 Cb 0.42 -1.60 0.01 0.00 -0.02 0.00 0.00 35.03 33.84 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 -3.06 4.24 -0.46 -0.18 -7.23 -1.26 -5.01 120.40 107.43 2kjg s VAL 19 Ca 0.11 -0.44 -0.28 0.00 -1.81 0.00 0.00 61.98 59.56 2kjg s VAL 19 Cb 0.16 -3.57 -0.00 0.00 0.56 0.00 0.00 36.38 33.53 2kjg s VAL 19 CO 0.64 -0.41 1.57 0.20 -0.31 0.00 0.00 175.10 176.79 2kjg s ASN 20 N -4.18 6.01 0.19 4.85 0.01 -1.26 -4.89 114.94 115.67 2kjg s ASN 20 Ca 0.47 0.71 -0.13 0.00 -0.71 0.00 0.00 52.86 53.20 2kjg s ASN 20 Cb -0.10 -2.54 0.20 0.00 0.41 0.00 0.00 41.25 39.22 2kjg s ASN 20 CO 0.38 -1.72 1.69 0.15 -1.51 0.00 0.00 177.10 176.09 2kjg h PHE 21 N 11.94 0.01 0.00 2.20 3.57 -1.95 0.68 116.94 133.39 2kjg h PHE 21 Ca -0.29 0.04 -0.08 0.00 3.53 0.00 0.00 57.97 61.17 2kjg h PHE 21 Cb 1.12 0.07 -0.01 0.00 2.79 0.00 0.00 35.95 39.93 2kjg h PHE 21 CO 1.00 -0.10 -0.40 -0.91 -2.23 0.00 0.00 178.31 175.67 2kjg h ASN 22 N 0.14 0.00 0.07 0.41 2.35 -1.99 -0.07 115.58 116.50 2kjg h ASN 22 Ca 0.26 0.00 -0.24 0.00 -0.55 0.00 0.00 56.30 55.77 2kjg h ASN 22 Cb 0.38 0.00 0.02 0.00 0.05 0.00 0.00 38.32 38.78 2kjg h ASN 22 CO -0.41 0.40 -0.98 0.25 -1.65 0.00 0.00 177.43 175.05 2kjg h LEU 23 N 0.00 0.74 -0.54 1.61 5.85 -1.64 -2.49 115.31 118.83 2kjg h LEU 23 Ca -0.00 -0.81 -0.01 0.00 0.84 0.00 0.00 57.88 57.89 2kjg h LEU 23 Cb 0.74 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 41.51 2kjg h LEU 23 CO 0.05 1.47 0.29 0.58 -0.34 0.00 0.00 178.44 180.49 2kjg h VAL 24 N 0.10 1.19 -0.79 1.05 2.07 -0.53 0.27 116.25 119.60 2kjg h VAL 24 Ca -0.14 -0.49 0.09 0.00 0.82 0.00 0.00 66.70 66.98 2kjg h VAL 24 Cb 1.69 0.52 -0.05 0.00 -1.52 0.00 0.00 31.29 31.92 2kjg h VAL 24 CO 0.19 0.20 0.52 -0.03 0.02 0.00 0.00 177.57 178.47 2kjg h MET 25 N 0.72 0.72 -0.02 1.57 1.85 -1.06 0.91 114.93 119.64 2kjg h MET 25 Ca 0.19 -0.04 -0.25 0.00 -0.61 0.00 0.00 59.70 58.99 2kjg h MET 25 Cb 0.07 -0.16 0.01 0.00 0.43 0.00 0.00 31.60 31.95 2kjg h MET 25 CO -0.03 0.48 -0.98 0.37 -0.40 0.00 0.00 176.91 176.35 2kjg h GLN 26 N 0.74 0.61 -0.10 0.39 4.15 -0.77 -1.54 115.11 118.60 2kjg h GLN 26 Ca 0.36 -0.63 0.03 0.00 0.77 0.00 0.00 58.65 59.17 2kjg h GLN 26 Cb 0.42 0.18 -0.03 0.00 0.21 0.00 0.00 27.48 28.26 2kjg h GLN 26 CO -0.14 1.24 -0.07 0.82 -1.93 0.00 0.00 178.83 178.76 2kjg h ILE 27 N 0.35 0.80 -0.64 2.39 1.08 0.90 0.43 117.51 122.82 2kjg h ILE 27 Ca -0.10 0.00 -0.01 0.00 -0.39 0.00 0.00 64.86 64.35 2kjg h ILE 27 Cb 1.62 0.80 -0.03 0.00 -3.07 0.00 0.00 36.82 36.14 2kjg h ILE 27 CO 0.19 0.00 0.35 -0.07 -0.69 0.00 0.00 178.15 177.93 2kjg h LEU 28 N -0.07 0.80 -0.15 1.44 3.38 -0.93 -1.46 115.31 118.32 2kjg h LEU 28 Ca 0.06 -0.10 -0.00 0.00 0.09 0.00 0.00 57.88 57.93 2kjg h LEU 28 Cb 0.16 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 2kjg h LEU 28 CO -0.14 0.67 0.08 -0.78 0.09 0.00 0.00 178.44 178.35 2kjg h ASP 29 N 0.88 0.19 -0.84 -0.43 3.58 -0.81 -0.69 116.42 118.30 2kjg h ASP 29 Ca 0.23 -0.11 -0.03 0.00 0.42 0.00 0.00 57.03 57.54 2kjg h ASP 29 Cb 0.04 -0.05 -0.04 0.00 1.72 0.00 0.00 39.33 41.01 2kjg h ASP 29 CO -0.04 0.24 0.39 -0.08 -2.88 0.00 0.00 179.24 176.88 2kjg h GLU 30 N 0.13 1.22 -0.12 0.28 4.81 0.16 0.19 114.58 121.24 2kjg h GLU 30 Ca 0.05 -0.19 -0.21 0.00 -0.13 0.00 0.00 59.36 58.89 2kjg h GLU 30 Cb 0.10 -0.22 0.00 0.00 0.63 0.00 0.00 28.75 29.27 2kjg h GLU 30 CO -0.01 0.94 -0.77 -0.84 -0.73 0.00 0.00 179.01 177.61 2kjg h ILE 31 N 1.20 1.32 0.25 2.32 3.07 -1.19 -2.86 117.51 121.62 2kjg h ILE 31 Ca 0.29 -2.05 -0.01 0.00 1.55 0.00 0.00 64.86 64.64 2kjg h ILE 31 Cb 0.14 2.05 -0.00 0.00 -0.27 0.00 0.00 36.82 38.73 2kjg h ILE 31 CO -0.03 0.64 -0.14 -0.08 -1.05 0.00 0.00 178.15 177.49 2kjg h GLU 32 N 0.43 -0.35 0.00 0.16 4.81 -0.40 -1.92 114.58 117.31 2kjg h GLU 32 Ca -0.05 0.02 -0.07 0.00 -0.13 0.00 0.00 59.36 59.13 2kjg h GLU 32 Cb 1.38 0.08 -0.01 0.00 0.63 0.00 0.00 28.75 30.83 2kjg h GLU 32 CO 0.15 -0.23 -0.35 1.37 -0.73 0.00 0.00 179.01 179.22 2kjg h LEU 33 N -0.36 0.00 -0.20 1.64 8.10 -0.74 0.38 115.31 124.13 2kjg h LEU 33 Ca -0.03 0.00 -0.11 0.00 0.11 0.00 0.00 57.88 57.86 2kjg h LEU 33 Cb 0.29 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 40.51 2kjg h LEU 33 CO 0.04 0.35 -0.29 -0.78 -4.11 0.00 0.00 178.44 173.64 2kjg h ASP 34 N 0.00 0.60 0.41 0.17 3.58 -1.24 -3.27 116.42 116.67 2kjg h ASP 34 Ca -0.00 -0.52 -0.02 0.00 0.42 0.00 0.00 57.03 56.91 2kjg h ASP 34 Cb 0.68 -0.17 0.00 0.00 1.72 0.00 0.00 39.33 41.56 2kjg h ASP 34 CO 0.05 1.00 -0.20 0.25 -2.88 0.00 0.00 179.24 177.46 2kjg h LEU 35 N 0.21 -0.47 0.00 2.28 6.46 -1.22 -3.44 115.31 119.13 2kjg h LEU 35 Ca 0.02 -0.07 0.00 0.00 -0.12 0.00 0.00 57.88 57.70 2kjg h LEU 35 Cb 0.87 0.12 0.00 0.00 -0.73 0.00 0.00 40.66 40.92 2kjg h LEU 35 CO 0.07 -0.03 0.00 -1.14 -0.62 0.00 0.00 178.44 176.72 2kjg n ARG 36 N -5.15 0.00 0.00 1.25 3.00 0.13 -1.64 116.66 114.25 2kjg n ARG 36 Ca -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.77 2kjg n ARG 36 Cb 0.26 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.72 2kjg n ARG 36 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 2kjg n GLY 37 N 0.00 0.93 0.00 5.14 0.00 -1.26 -4.98 105.19 105.02 2kjg n GLY 37 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2kjg n GLY 37 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2kjg n SER 38 N 0.00 1.28 -0.77 1.61 7.64 -0.65 -5.08 113.62 117.65 2kjg n SER 38 Ca 0.00 -1.56 0.00 0.00 1.01 0.00 0.00 58.87 58.32 2kjg n SER 38 Cb 0.22 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.42 2kjg n SER 38 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 2kjg n ASP 39 N -0.28 0.50 -4.56 6.43 -0.08 -1.14 -5.10 116.55 112.31 2kjg n ASP 39 Ca 0.00 -0.62 -0.34 0.00 -1.51 0.00 0.00 54.79 52.32 2kjg n ASP 39 Cb 0.27 0.00 -0.12 0.00 2.34 0.00 0.00 41.12 43.61 2kjg n ASP 39 CO 0.00 0.00 0.00 0.21 0.12 0.00 0.00 177.20 177.53 2kjg s ASN 40 N -0.24 4.60 0.22 1.67 3.84 -1.26 -4.90 114.94 118.88 2kjg s ASN 40 Ca 0.00 -0.05 -0.05 0.00 0.21 0.00 0.00 52.86 52.97 2kjg s ASN 40 Cb 0.00 -1.22 0.21 0.00 -0.55 0.00 0.00 41.25 39.69 2kjg s ASN 40 CO 0.00 0.34 1.71 -0.29 -2.79 0.00 0.00 177.10 176.07 2kjg h ILE 41 N 4.38 1.26 -0.19 -5.21 2.10 -1.98 -1.95 117.51 115.91 2kjg h ILE 41 Ca -0.46 -1.07 -0.05 0.00 1.08 0.00 0.00 64.86 64.36 2kjg h ILE 41 Cb 1.17 0.81 -0.01 0.00 -1.09 0.00 0.00 36.82 37.71 2kjg h ILE 41 CO 0.53 0.38 -0.12 0.07 -1.08 0.00 0.00 178.15 177.94 2kjg h LYS 42 N 0.87 0.31 -0.23 2.19 2.10 -1.95 0.27 116.57 120.12 2kjg h LYS 42 Ca 0.16 -0.07 -0.05 0.00 -2.00 0.00 0.00 60.65 58.69 2kjg h LYS 42 Cb 0.49 -0.04 -0.01 0.00 -0.90 0.00 0.00 32.23 31.77 2kjg h LYS 42 CO 0.02 0.43 -0.05 1.15 -2.00 0.00 0.00 179.45 179.00 2kjg h THR 43 N 0.29 1.28 -0.87 0.07 2.02 -1.85 -2.08 112.91 111.76 2kjg h THR 43 Ca 0.06 -1.04 -0.01 0.00 0.77 0.00 0.00 66.41 66.19 2kjg h THR 43 Cb 0.39 1.49 -0.04 0.00 -1.74 0.00 0.00 68.15 68.25 2kjg h THR 43 CO 0.02 0.32 0.50 0.28 0.37 0.00 0.00 175.52 177.01 2kjg h SER 44 N 0.18 1.07 -0.71 4.18 0.02 -0.61 -2.08 113.55 115.60 2kjg h SER 44 Ca 0.06 -0.08 0.11 0.00 -0.84 0.00 0.00 61.79 61.03 2kjg h SER 44 Cb 0.51 -0.27 -0.08 0.00 0.14 0.00 0.00 62.40 62.70 2kjg h SER 44 CO 0.02 0.84 0.32 0.40 -1.14 0.00 0.00 176.83 177.28 2kjg h ILE 45 N 1.21 0.78 -0.08 3.27 1.08 -0.25 -2.70 117.51 120.82 2kjg h ILE 45 Ca 0.31 -0.18 0.04 0.00 -0.39 0.00 0.00 64.86 64.63 2kjg h ILE 45 Cb -0.01 0.20 -0.04 0.00 -3.07 0.00 0.00 36.82 33.90 2kjg h ILE 45 CO -0.05 0.10 -0.18 0.40 -0.69 0.00 0.00 178.15 177.73 2kjg h ILE 46 N 0.53 0.56 -0.34 -0.67 2.04 -0.67 0.16 117.51 119.13 2kjg h ILE 46 Ca 0.36 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.21 2kjg h ILE 46 Cb 0.44 0.56 -0.02 0.00 -0.74 0.00 0.00 36.82 37.06 2kjg h ILE 46 CO -0.31 0.00 0.16 1.88 0.00 0.00 0.00 178.15 179.88 2kjg h TYR 47 N -0.25 0.49 -0.13 1.37 0.05 -1.41 -2.03 116.97 115.06 2kjg h TYR 47 Ca 0.08 -0.02 -0.07 0.00 0.05 0.00 0.00 58.73 58.77 2kjg h TYR 47 Cb 0.36 -0.15 -0.00 0.00 1.01 0.00 0.00 36.73 37.95 2kjg h TYR 47 CO -0.26 0.42 -0.18 0.28 -1.05 0.00 0.00 178.16 177.37 2kjg h VAL 48 N 0.41 1.36 -0.60 -2.88 2.07 -1.27 -1.43 116.25 113.91 2kjg h VAL 48 Ca 0.12 -1.39 -0.08 0.00 0.82 0.00 0.00 66.70 66.17 2kjg h VAL 48 Cb 0.12 1.97 -0.02 0.00 -1.52 0.00 0.00 31.29 31.84 2kjg h VAL 48 CO -0.01 0.41 0.07 1.88 0.02 0.00 0.00 177.57 179.93 2kjg h TYR 49 N -0.05 1.06 0.00 1.57 -1.99 -0.97 -0.69 116.97 115.90 2kjg h TYR 49 Ca 0.01 -0.15 -0.03 0.00 2.00 0.00 0.00 58.73 60.57 2kjg h TYR 49 Cb 0.73 -0.29 -0.00 0.00 2.00 0.00 0.00 36.73 39.17 2kjg h TYR 49 CO 0.09 0.91 -0.12 0.66 -0.00 0.00 0.00 178.16 179.70 2kjg h SER 50 N 0.93 0.00 0.63 3.88 4.64 -1.27 -2.56 113.55 119.79 2kjg h SER 50 Ca 0.18 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.49 2kjg h SER 50 Cb 0.45 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.54 2kjg h SER 50 CO 0.02 0.12 -1.38 -0.24 -0.87 0.00 0.00 176.83 174.48 2kjg n SER 51 N -3.20 0.55 -2.07 4.97 2.88 -0.55 -4.32 113.62 111.88 2kjg n SER 51 Ca 0.01 0.21 -0.18 0.00 -1.33 0.00 0.00 58.87 57.59 2kjg n SER 51 Cb 0.44 0.98 0.04 0.00 -0.75 0.00 0.00 64.21 64.91 2kjg n SER 51 CO 0.00 0.00 0.00 1.41 -1.23 0.00 0.00 175.04 175.22 2kjg n HIS 52 N -2.54 2.29 -0.32 0.66 8.25 -0.31 -4.88 115.22 118.36 2kjg n HIS 52 Ca -0.02 -2.14 0.21 0.00 -0.26 0.00 0.00 57.72 55.51 2kjg n HIS 52 Cb 0.57 -0.31 0.49 0.00 1.12 0.00 0.00 29.99 31.86 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 2.17 0.48 -0.04 2.41 3.38 -1.65 -2.57 115.31 119.49 2kjg h LEU 53 Ca 0.25 0.08 0.03 0.00 0.09 0.00 0.00 57.88 58.33 2kjg h LEU 53 Cb 1.47 0.01 -0.03 0.00 0.09 0.00 0.00 40.66 42.19 2kjg h LEU 53 CO 0.60 0.11 -0.11 0.44 0.09 0.00 0.00 178.44 179.57 2kjg h ASP 54 N 0.43 -0.34 0.08 -0.43 5.19 -1.90 0.24 116.42 119.70 2kjg h ASP 54 Ca 0.59 0.06 -0.19 0.00 -0.62 0.00 0.00 57.03 56.86 2kjg h ASP 54 Cb 1.42 0.15 0.00 0.00 0.18 0.00 0.00 39.33 41.08 2kjg h ASP 54 CO -0.31 -0.16 -0.72 -0.08 -3.12 0.00 0.00 179.24 174.86 2kjg h GLU 55 N -0.17 0.56 -0.06 3.56 4.57 -1.88 -2.68 114.58 118.49 2kjg h GLU 55 Ca 0.06 -0.45 -0.00 0.00 -1.18 0.00 0.00 59.36 57.79 2kjg h GLU 55 Cb 0.25 0.09 -0.00 0.00 -0.16 0.00 0.00 28.75 28.92 2kjg h GLU 55 CO -0.14 1.07 0.03 0.82 -1.18 0.00 0.00 179.01 179.60 2kjg h ILE 56 N 0.39 1.11 0.00 2.32 1.08 -1.13 -1.24 117.51 120.04 2kjg h ILE 56 Ca -0.03 -0.31 -0.12 0.00 -0.39 0.00 0.00 64.86 64.01 2kjg h ILE 56 Cb 1.31 1.20 -0.02 0.00 -3.07 0.00 0.00 36.82 36.25 2kjg h ILE 56 CO 0.13 0.09 -0.56 0.03 -0.69 0.00 0.00 178.15 177.15 2kjg h ARG 57 N -0.02 0.00 -0.19 2.37 3.08 -0.60 -1.21 114.38 117.80 2kjg h ARG 57 Ca 0.02 0.00 -0.12 0.00 0.07 0.00 0.00 59.98 59.95 2kjg h ARG 57 Cb 0.12 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.17 2kjg h ARG 57 CO -0.00 0.56 -0.37 -0.22 -1.07 0.00 0.00 179.97 178.88 2kjg h LYS 58 N 0.00 0.58 -1.33 0.04 3.64 -1.35 -3.26 116.57 114.89 2kjg h LYS 58 Ca -0.01 -0.37 -0.61 0.00 -1.27 0.00 0.00 60.65 58.40 2kjg h LYS 58 Cb 1.29 0.05 -0.40 0.00 -0.41 0.00 0.00 32.23 32.76 2kjg h LYS 58 CO 0.07 0.98 -0.44 0.09 -2.27 0.00 0.00 179.45 177.89 2kjg n ASN 59 N -4.29 5.31 0.09 4.20 3.02 -0.48 -4.82 115.26 118.29 2kjg n ASN 59 Ca -0.06 -3.75 0.05 0.00 -0.03 0.00 0.00 54.58 50.80 2kjg n ASN 59 Cb 0.52 -0.53 0.50 0.00 -0.61 0.00 0.00 39.78 39.65 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 2.48 0.35 -0.50 3.52 2.10 -1.27 -0.87 116.57 122.39 2kjg h LYS 60 Ca 0.37 -0.02 -0.04 0.00 -2.00 0.00 0.00 60.65 58.96 2kjg h LYS 60 Cb 0.98 -0.08 -0.02 0.00 -0.90 0.00 0.00 32.23 32.21 2kjg h LYS 60 CO 0.94 0.23 0.15 0.93 -2.00 0.00 0.00 179.45 179.70 2kjg h GLU 61 N 0.36 0.78 0.11 0.07 4.39 -1.88 0.20 114.58 118.61 2kjg h GLU 61 Ca 0.10 -0.17 -0.01 0.00 0.34 0.00 0.00 59.36 59.62 2kjg h GLU 61 Cb -0.04 -0.11 0.00 0.00 -0.10 0.00 0.00 28.75 28.50 2kjg h GLU 61 CO -0.02 0.73 -0.05 0.35 -1.16 0.00 0.00 179.01 178.86 2kjg h PHE 62 N 0.67 -0.14 0.00 4.33 3.57 -1.59 -2.07 116.94 121.72 2kjg h PHE 62 Ca 0.16 -0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.58 2kjg h PHE 62 Cb 0.29 0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.06 2kjg h PHE 62 CO 0.02 0.17 -0.35 1.88 -2.23 0.00 0.00 178.31 177.80 2kjg h TYR 63 N -0.45 0.00 -0.06 0.41 0.05 -1.09 0.14 116.97 115.96 2kjg h TYR 63 Ca -0.02 0.00 -0.13 0.00 0.05 0.00 0.00 58.73 58.63 2kjg h TYR 63 Cb 0.37 0.00 0.01 0.00 1.01 0.00 0.00 36.73 38.12 2kjg h TYR 63 CO 0.02 0.35 -0.47 0.22 -1.05 0.00 0.00 178.16 177.24 2kjg h ASP 64 N 0.00 0.52 -0.29 3.88 3.58 -0.58 -2.33 116.42 121.21 2kjg h ASP 64 Ca -0.00 -0.68 -0.03 0.00 0.42 0.00 0.00 57.03 56.74 2kjg h ASP 64 Cb 0.66 -0.16 -0.01 0.00 1.72 0.00 0.00 39.33 41.54 2kjg h ASP 64 CO 0.05 1.12 0.05 0.24 -2.88 0.00 0.00 179.24 177.82 2kjg h MET 65 N -0.03 0.47 -0.64 0.28 2.86 -1.07 -2.96 114.93 113.85 2kjg h MET 65 Ca -0.04 -0.12 -0.04 0.00 -2.06 0.00 0.00 59.70 57.44 2kjg h MET 65 Cb 1.13 -0.06 -0.03 0.00 0.06 0.00 0.00 31.60 32.71 2kjg h MET 65 CO 0.10 0.57 0.24 -0.84 1.06 0.00 0.00 176.91 178.04 2kjg h ILE 66 N 0.29 1.24 -0.84 -1.22 3.07 -1.05 -1.93 117.51 117.06 2kjg h ILE 66 Ca 0.09 -0.76 0.13 0.00 1.55 0.00 0.00 64.86 65.86 2kjg h ILE 66 Cb 0.33 0.54 -0.06 0.00 -0.27 0.00 0.00 36.82 37.35 2kjg h ILE 66 CO 0.00 0.30 0.55 0.00 -1.05 0.00 0.00 178.15 177.95 2kjg h ALA 67 N 1.10 1.83 0.24 0.16 0.00 -1.33 0.64 119.26 121.89 2kjg h ALA 67 Ca 0.21 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 2kjg h ALA 67 Cb 0.22 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.88 2kjg h ALA 67 CO -0.02 -0.04 -0.11 1.49 0.00 0.00 0.00 179.25 180.57 2kjg h GLU 68 N 0.68 -0.31 -0.90 0.00 4.57 -1.32 -3.04 114.58 114.26 2kjg h GLU 68 Ca 0.41 0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.61 2kjg h GLU 68 Cb 0.63 0.07 -0.04 0.00 -0.16 0.00 0.00 28.75 29.25 2kjg h GLU 68 CO -0.17 0.06 0.56 0.82 -1.18 0.00 0.00 179.01 179.11 2kjg h ILE 69 N -0.84 1.24 -0.48 2.32 2.04 -0.52 -1.88 117.51 119.39 2kjg h ILE 69 Ca -0.03 -0.50 0.07 0.00 1.00 0.00 0.00 64.86 65.39 2kjg h ILE 69 Cb 0.51 -0.05 -0.06 0.00 -0.74 0.00 0.00 36.82 36.49 2kjg h ILE 69 CO 0.05 0.25 0.16 -0.07 0.00 0.00 0.00 178.15 178.54 2kjg h LEU 70 N 1.24 0.15 -0.36 1.44 3.38 0.17 0.27 115.31 121.59 2kjg h LEU 70 Ca 0.33 0.06 -0.13 0.00 0.09 0.00 0.00 57.88 58.23 2kjg h LEU 70 Cb -0.08 0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.71 2kjg h LEU 70 CO -0.06 0.11 -0.29 1.56 0.09 0.00 0.00 178.44 179.85 2kjg h GLN 71 N 0.32 0.83 -0.30 1.13 4.20 -1.34 0.15 115.11 120.11 2kjg h GLN 71 Ca 0.23 -0.42 0.00 0.00 0.06 0.00 0.00 58.65 58.53 2kjg h GLN 71 Cb 0.25 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.02 2kjg h GLN 71 CO -0.25 1.05 0.20 -0.09 -0.67 0.00 0.00 178.83 179.07 2kjg h ARG 72 N 0.63 0.39 0.00 1.46 2.43 -0.81 -2.78 114.38 115.70 2kjg h ARG 72 Ca 0.07 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.21 2kjg h ARG 72 Cb 0.87 -0.09 0.00 0.00 -0.42 0.00 0.00 29.97 30.33 2kjg h ARG 72 CO 0.08 0.26 -0.55 1.88 -1.51 0.00 0.00 179.97 180.12 2kjg h TYR 73 N 0.40 0.00 0.00 2.20 -1.99 -0.44 -3.22 116.97 113.92 2kjg h TYR 73 Ca 0.11 0.00 -0.07 0.00 2.00 0.00 0.00 58.73 60.77 2kjg h TYR 73 Cb -0.05 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 38.67 2kjg h TYR 73 CO -0.06 0.00 -0.33 -0.92 -0.00 0.00 0.00 178.16 176.85 2kjg h TYR 74 N 0.00 0.00 0.00 4.88 3.20 -0.41 0.37 116.97 125.01 2kjg h TYR 74 Ca 0.00 0.00 -0.16 0.00 3.14 0.00 0.00 58.73 61.71 2kjg h TYR 74 Cb 0.78 0.00 -0.02 0.00 1.54 0.00 0.00 36.73 39.02 2kjg h TYR 74 CO 0.00 0.33 -0.76 0.87 -1.64 0.00 0.00 178.16 176.96 2kjg h LYS 75 N 0.00 0.00 0.00 1.82 1.57 -1.55 -3.04 116.57 115.37 2kjg h LYS 75 Ca -0.00 0.00 -0.21 0.00 -1.87 0.00 0.00 60.65 58.57 2kjg h LYS 75 Cb 0.59 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.87 2kjg h LYS 75 CO 0.04 0.76 -1.20 1.17 -0.57 0.00 0.00 179.45 179.65 2kjg n LYS 76 N -3.36 0.55 0.00 3.15 4.81 -0.71 -4.75 118.16 117.84 2kjg n LYS 76 Ca 0.01 0.56 0.00 0.00 -0.87 0.00 0.00 58.31 58.01 2kjg n LYS 76 Cb 0.81 -1.73 0.00 0.00 0.02 0.00 0.00 35.03 34.13 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 -4.45 0.00 0.00 3.15 -5.35 0.12 -5.09 119.36 107.74 2kjg n ILE 77 Ca -0.30 -0.04 0.00 0.00 -0.27 0.00 0.00 62.75 62.14 2kjg n ILE 77 Cb 0.63 0.51 0.00 0.00 -1.74 0.00 0.00 39.64 39.05 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 2.76 0.36 3.28 0.00 -0.72 -4.65 105.19 108.41 2kjg n GLY 78 Ca 0.00 -1.56 0.02 0.00 0.00 0.00 0.00 46.02 44.48 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 0.00 1.08 -0.85 -0.61 6.09 -1.81 -1.26 117.51 120.14 2kjg h ILE 79 Ca 0.00 -0.39 0.05 0.00 -1.37 0.00 0.00 64.86 63.15 2kjg h ILE 79 Cb 0.00 -0.15 -0.06 0.00 0.47 0.00 0.00 36.82 37.08 2kjg h ILE 79 CO 0.00 0.21 0.53 -0.33 -3.07 0.00 0.00 178.15 175.49 2kjg h GLU 80 N 1.13 0.97 -0.22 2.19 3.07 -1.96 0.61 114.58 120.36 2kjg h GLU 80 Ca 0.42 -0.06 -0.11 0.00 -0.50 0.00 0.00 59.36 59.11 2kjg h GLU 80 Cb 0.17 -0.22 -0.00 0.00 -0.84 0.00 0.00 28.75 27.86 2kjg h GLU 80 CO -0.17 0.64 -0.30 -0.91 -1.40 0.00 0.00 179.01 176.87 2kjg h ASN 81 N 1.00 0.65 -0.30 1.42 2.35 -1.59 -3.05 115.58 116.06 2kjg h ASN 81 Ca 0.36 -0.51 -0.02 0.00 -0.55 0.00 0.00 56.30 55.58 2kjg h ASN 81 Cb 0.11 -0.18 -0.01 0.00 0.05 0.00 0.00 38.32 38.28 2kjg h ASN 81 CO -0.15 1.03 0.11 0.58 -1.65 0.00 0.00 177.43 177.35 2kjg h VAL 82 N 0.29 1.19 -0.57 2.81 2.07 -0.28 -2.38 116.25 119.37 2kjg h VAL 82 Ca 0.03 -0.58 0.10 0.00 0.82 0.00 0.00 66.70 67.07 2kjg h VAL 82 Cb 0.88 1.01 -0.08 0.00 -1.52 0.00 0.00 31.29 31.58 2kjg h VAL 82 CO 0.07 0.20 0.11 0.78 0.02 0.00 0.00 177.57 178.75 2kjg h ASN 83 N 0.33 -0.01 -0.83 0.57 2.35 -0.97 0.13 115.58 117.14 2kjg h ASN 83 Ca 0.10 0.11 -0.00 0.00 -0.55 0.00 0.00 56.30 55.95 2kjg h ASN 83 Cb 0.20 0.15 -0.04 0.00 0.05 0.00 0.00 38.32 38.68 2kjg h ASN 83 CO -0.01 0.01 0.50 -0.61 -1.65 0.00 0.00 177.43 175.68 2kjg h GLN 84 N 0.25 1.12 -0.01 0.81 5.75 -1.39 -2.03 115.11 119.62 2kjg h GLN 84 Ca 0.29 -0.10 -0.16 0.00 -0.15 0.00 0.00 58.65 58.53 2kjg h GLN 84 Cb 0.42 -0.24 -0.02 0.00 1.07 0.00 0.00 27.48 28.72 2kjg h GLN 84 CO -0.38 0.79 -0.74 -0.07 -2.65 0.00 0.00 178.83 175.78 2kjg h LEU 85 N 1.14 0.12 -1.03 -2.39 3.38 -0.63 -2.27 115.31 113.62 2kjg h LEU 85 Ca 0.30 -0.08 -0.04 0.00 0.09 0.00 0.00 57.88 58.14 2kjg h LEU 85 Cb -0.05 -0.04 -0.03 0.00 0.09 0.00 0.00 40.66 40.64 2kjg h LEU 85 CO -0.06 0.81 0.20 0.40 0.09 0.00 0.00 178.44 179.89 2kjg h ILE 86 N 0.06 1.23 -0.76 1.22 1.08 -0.38 -0.07 117.51 119.89 2kjg h ILE 86 Ca -0.02 -0.76 -0.05 0.00 -0.39 0.00 0.00 64.86 63.65 2kjg h ILE 86 Cb 1.30 0.55 -0.03 0.00 -3.07 0.00 0.00 36.82 35.56 2kjg h ILE 86 CO 0.10 0.29 0.29 -0.07 -0.69 0.00 0.00 178.15 178.08 2kjg h LEU 87 N 0.88 1.06 -1.08 1.44 3.38 -0.98 -1.83 115.31 118.18 2kjg h LEU 87 Ca 0.20 -0.17 -0.08 0.00 0.09 0.00 0.00 57.88 57.92 2kjg h LEU 87 Cb 0.23 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.69 2kjg h LEU 87 CO -0.01 0.95 -0.21 0.74 0.09 0.00 0.00 178.44 179.99 2kjg h THR 88 N 1.11 1.24 -0.10 0.22 2.02 -0.80 0.17 112.91 116.78 2kjg h THR 88 Ca 0.25 -1.13 -0.01 0.00 0.77 0.00 0.00 66.41 66.29 2kjg h THR 88 Cb 0.23 1.31 -0.00 0.00 -1.74 0.00 0.00 68.15 67.94 2kjg h THR 88 CO -0.02 0.36 0.02 0.74 0.37 0.00 0.00 175.52 176.99 2kjg h THR 89 N 0.36 1.20 0.12 3.16 2.02 -0.28 -2.44 112.91 117.05 2kjg h THR 89 Ca 0.06 -0.62 -0.16 0.00 0.77 0.00 0.00 66.41 66.46 2kjg h THR 89 Cb 0.57 1.42 0.02 0.00 -1.74 0.00 0.00 68.15 68.43 2kjg h THR 89 CO 0.04 0.18 -0.71 0.16 0.37 0.00 0.00 175.52 175.56 2kjg h ILE 90 N -0.05 1.55 -2.62 3.11 3.07 -1.27 -3.38 117.51 117.91 2kjg h ILE 90 Ca 0.03 -2.52 -0.73 0.00 1.55 0.00 0.00 64.86 63.20 2kjg h ILE 90 Cb 0.26 3.23 -0.33 0.00 -0.27 0.00 0.00 36.82 39.71 2kjg h ILE 90 CO 0.00 0.70 0.26 1.17 -1.05 0.00 0.00 178.15 179.23 2kjg n LYS 91 N -4.19 3.77 0.09 0.16 4.81 0.59 -2.41 118.16 120.97 2kjg n LYS 91 Ca -0.13 -4.61 -0.06 0.00 -0.87 0.00 0.00 58.31 52.64 2kjg n LYS 91 Cb 0.78 -2.41 0.09 0.00 0.02 0.00 0.00 35.03 33.51 2kjg n LYS 91 CO 0.00 0.00 0.00 1.25 1.17 0.00 0.00 177.40 179.82 2kjg h LEU 92 N 4.90 0.25 -2.39 3.14 7.12 -1.61 -3.40 115.31 123.32 2kjg h LEU 92 Ca 0.21 -0.16 0.00 0.00 0.13 0.00 0.00 57.88 58.06 2kjg h LEU 92 Cb 0.62 -0.07 -0.05 0.00 -0.53 0.00 0.00 40.66 40.62 2kjg h LEU 92 CO 1.14 0.84 -0.90 1.21 -0.13 0.00 0.00 178.44 180.61 2kjg n GLU 93 N -3.82 -2.74 -3.88 1.25 4.07 -1.26 -5.00 120.64 109.26 2kjg n GLU 93 Ca -0.03 2.28 -0.29 0.00 -0.06 0.00 0.00 57.16 59.06 2kjg n GLU 93 Cb 0.66 -3.75 -0.13 0.00 -0.06 0.00 0.00 31.44 28.16 2kjg n GLU 93 CO 0.00 0.00 0.00 -1.58 -0.06 0.00 0.00 177.13 175.49 2kjg s HIS 94 N -0.68 3.22 -0.30 4.31 5.65 -1.26 -5.06 115.29 121.17 2kjg s HIS 94 Ca -0.12 -3.18 -0.40 0.00 0.25 0.00 0.00 55.06 51.61 2kjg s HIS 94 Cb 0.01 -2.59 -0.15 0.00 -1.18 0.00 0.00 32.58 28.66 2kjg s HIS 94 CO 0.52 -0.63 1.82 -2.39 -0.65 0.00 0.00 174.74 173.40 2kjg n HIS 95 N 2.45 1.98 -2.41 3.88 1.44 -1.26 -4.91 115.22 116.40 2kjg n HIS 95 Ca 0.15 0.51 -0.43 0.00 -2.01 0.00 0.00 57.72 55.94 2kjg n HIS 95 Cb 0.35 -2.47 -0.02 0.00 0.12 0.00 0.00 29.99 27.97 2kjg n HIS 95 CO 0.00 0.00 0.00 -1.58 -2.81 0.00 0.00 176.34 171.95 2kjg s HIS 96 N 4.09 2.84 -0.14 -1.40 5.04 -1.26 -4.97 115.29 119.49 2kjg s HIS 96 Ca 1.01 0.99 -0.29 0.00 -1.54 0.00 0.00 55.06 55.22 2kjg s HIS 96 Cb -1.06 -3.51 -0.02 0.00 0.04 0.00 0.00 32.58 28.02 2kjg s HIS 96 CO 0.64 -1.75 1.35 -3.38 -2.34 0.00 0.00 174.74 169.26 2kjg s HIS 97 N 3.41 2.65 -0.07 3.88 -3.43 -1.26 -4.47 115.29 116.00 2kjg s HIS 97 Ca 0.55 0.82 -0.05 0.00 -0.80 0.00 0.00 55.06 55.59 2kjg s HIS 97 Cb -0.22 -3.60 0.02 0.00 -1.43 0.00 0.00 32.58 27.35 2kjg s HIS 97 CO 0.16 -2.19 0.10 1.58 -2.00 0.00 0.00 174.74 172.39 2kjg n HIS 98 N 6.72 -2.70 1.66 0.38 -0.00 -1.26 -5.34 115.22 114.69 2kjg n HIS 98 Ca 0.15 1.58 0.15 0.00 -0.00 0.00 0.00 57.72 59.59 2kjg n HIS 98 Cb 0.44 -2.97 0.66 0.00 -0.00 0.00 0.00 29.99 28.12 2kjg n HIS 98 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92