#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 6.82 0.00 7.83 0.01 -1.26 -4.60 113.70 122.49 2kjg s SER 2 Ca 0.00 2.14 0.00 0.00 1.31 0.00 0.00 55.95 59.40 2kjg s SER 2 Cb 0.00 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.67 2kjg s SER 2 CO 0.00 -0.75 0.00 0.00 0.41 0.00 0.00 173.24 172.90 2kjg n ILE 3 N 4.74 0.00 1.99 1.44 0.13 -1.26 -4.90 119.36 121.51 2kjg n ILE 3 Ca 0.14 0.00 0.06 0.00 -1.10 0.00 0.00 62.75 61.85 2kjg n ILE 3 Cb 0.43 0.00 0.37 0.00 -0.84 0.00 0.00 39.64 39.60 2kjg n ILE 3 CO 0.00 0.00 0.00 0.18 2.80 0.00 0.00 176.55 179.53 2kjg n LEU 4 N -0.81 0.00 -0.41 9.51 4.77 -1.26 -2.40 117.00 126.40 2kjg n LEU 4 Ca 0.00 0.00 0.13 0.00 -0.03 0.00 0.00 56.01 56.11 2kjg n LEU 4 Cb 0.00 0.00 0.37 0.00 -2.33 0.00 0.00 43.42 41.46 2kjg n LEU 4 CO 0.00 0.00 0.69 -0.62 -1.33 0.00 0.00 177.39 176.13 2kjg n GLU 5 N -0.69 1.28 -4.04 3.23 1.02 -1.26 -4.89 120.64 115.28 2kjg n GLU 5 Ca 0.09 -0.82 -0.35 0.00 -0.02 0.00 0.00 57.16 56.07 2kjg n GLU 5 Cb 0.04 -1.48 -0.11 0.00 -0.02 0.00 0.00 31.44 29.87 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 -2.29 5.34 0.44 1.62 -1.08 -1.01 -4.98 116.67 114.72 2kjg s ASP 6 Ca 0.29 -0.03 0.19 0.00 -0.52 0.00 0.00 52.55 52.48 2kjg s ASP 6 Cb 0.20 -1.92 1.00 0.00 -1.46 0.00 0.00 42.92 40.74 2kjg s ASP 6 CO 0.44 0.12 1.91 -0.65 0.52 0.00 0.00 175.17 177.52 2kjg h PRO 7 N 7.05 0.00 0.00 4.34 0.11 -1.90 -2.50 132.00 139.10 2kjg h PRO 7 Ca -0.36 0.00 -0.08 0.00 0.11 0.00 0.00 66.00 65.67 2kjg h PRO 7 Cb 1.17 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 2kjg h PRO 7 CO 0.66 0.26 -0.40 0.93 -0.21 0.00 0.00 178.00 179.24 2kjg h GLU 8 N 0.00 0.00 -0.33 1.05 4.39 -1.96 -2.84 114.58 114.89 2kjg h GLU 8 Ca -0.00 0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.53 2kjg h GLU 8 Cb 0.55 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.20 2kjg h GLU 8 CO 0.03 0.40 -0.46 0.35 -1.16 0.00 0.00 179.01 178.17 2kjg h PHE 9 N 0.00 1.08 -0.21 4.33 3.57 -1.77 -0.11 116.94 123.83 2kjg h PHE 9 Ca -0.00 -0.35 -0.11 0.00 3.53 0.00 0.00 57.97 61.03 2kjg h PHE 9 Cb 1.05 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 39.57 2kjg h PHE 9 CO 0.00 1.17 -0.34 -0.24 -2.23 0.00 0.00 178.31 176.67 2kjg h VAL 10 N 0.70 1.29 -0.67 1.41 3.04 -1.50 -0.98 116.25 119.54 2kjg h VAL 10 Ca 0.04 -1.43 -0.03 0.00 -1.01 0.00 0.00 66.70 64.27 2kjg h VAL 10 Cb 1.06 1.50 -0.03 0.00 -2.01 0.00 0.00 31.29 31.80 2kjg h VAL 10 CO 0.11 0.44 0.30 0.11 -1.01 0.00 0.00 177.57 177.53 2kjg h LYS 11 N 0.38 0.98 -0.61 4.17 1.57 -1.29 -2.67 116.57 119.10 2kjg h LYS 11 Ca 0.04 -0.16 0.05 0.00 -1.87 0.00 0.00 60.65 58.71 2kjg h LYS 11 Cb 0.78 -0.17 -0.05 0.00 0.08 0.00 0.00 32.23 32.87 2kjg h LYS 11 CO 0.06 0.79 0.34 -0.07 -0.57 0.00 0.00 179.45 180.01 2kjg h LEU 12 N 0.94 0.52 -1.72 2.94 3.38 -0.33 -1.18 115.31 119.87 2kjg h LEU 12 Ca 0.23 0.02 0.05 0.00 0.09 0.00 0.00 57.88 58.27 2kjg h LEU 12 Cb 0.15 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 40.79 2kjg h LEU 12 CO -0.03 0.35 0.28 0.03 0.09 0.00 0.00 178.44 179.17 2kjg h ARG 13 N 0.66 0.34 -0.01 1.13 3.08 -0.85 0.19 114.38 118.92 2kjg h ARG 13 Ca 0.26 -0.02 -0.19 0.00 0.07 0.00 0.00 59.98 60.10 2kjg h ARG 13 Cb 0.12 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.08 2kjg h ARG 13 CO -0.15 0.23 -0.85 1.96 -1.07 0.00 0.00 179.97 180.09 2kjg h GLN 14 N 0.35 0.21 -0.31 0.04 4.20 -1.24 -3.22 115.11 115.15 2kjg h GLN 14 Ca 0.18 -0.22 0.00 0.00 0.06 0.00 0.00 58.65 58.68 2kjg h GLN 14 Cb 0.28 0.06 0.00 0.00 0.30 0.00 0.00 27.48 28.12 2kjg h GLN 14 CO -0.04 0.94 0.00 0.34 -0.67 0.00 0.00 178.83 179.39 2kjg n PHE 15 N -3.69 0.40 -1.91 2.96 7.35 -0.05 -4.93 117.46 117.59 2kjg n PHE 15 Ca -0.04 -0.20 -0.29 0.00 -0.76 0.00 0.00 57.45 56.17 2kjg n PHE 15 Cb 0.79 0.00 0.10 0.00 0.35 0.00 0.00 39.48 40.72 2kjg n PHE 15 CO 0.00 0.00 0.00 0.15 -0.76 0.00 0.00 176.76 176.15 2kjg s LYS 16 N -1.60 1.81 0.00 -4.13 -0.14 0.47 -4.19 119.74 111.96 2kjg s LYS 16 Ca 0.36 0.04 0.00 0.00 -1.36 0.00 0.00 55.97 55.01 2kjg s LYS 16 Cb 0.20 -1.94 0.00 0.00 -1.68 0.00 0.00 37.83 34.41 2kjg s LYS 16 CO 0.29 -1.69 0.00 0.41 -0.76 0.00 0.00 175.35 173.60 2kjg n GLY 17 N -3.36 2.67 0.11 -3.33 0.00 -1.26 -4.80 105.19 95.22 2kjg n GLY 17 Ca 0.09 -0.30 0.00 0.00 0.00 0.00 0.00 46.02 45.82 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 0.00 1.07 -4.30 1.61 5.02 -1.26 -4.81 118.16 115.49 2kjg n LYS 18 Ca 0.00 -0.10 -0.16 0.00 -2.02 0.00 0.00 58.31 56.03 2kjg n LYS 18 Cb 0.00 -1.08 -0.10 0.00 -0.02 0.00 0.00 35.03 33.82 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 -1.85 0.64 -0.03 -0.18 -7.23 -1.26 -5.01 120.40 105.48 2kjg s VAL 19 Ca 0.02 -2.00 -0.14 0.00 -1.81 0.00 0.00 61.98 58.05 2kjg s VAL 19 Cb 0.01 -2.50 -0.05 0.00 0.56 0.00 0.00 36.38 34.40 2kjg s VAL 19 CO 0.01 -0.14 0.37 0.21 -0.31 0.00 0.00 175.10 175.24 2kjg s ASN 20 N -3.28 6.73 0.17 4.85 3.84 -1.26 -4.99 114.94 120.99 2kjg s ASN 20 Ca 0.34 0.87 -0.13 0.00 0.21 0.00 0.00 52.86 54.14 2kjg s ASN 20 Cb 0.07 -2.23 0.07 0.00 -0.55 0.00 0.00 41.25 38.61 2kjg s ASN 20 CO 0.11 0.31 1.79 0.15 -2.79 0.00 0.00 177.10 176.67 2kjg h PHE 21 N 4.95 0.74 -0.03 0.43 3.57 -1.97 -1.51 116.94 123.12 2kjg h PHE 21 Ca -0.51 -0.01 -0.13 0.00 3.53 0.00 0.00 57.97 60.85 2kjg h PHE 21 Cb 1.22 -0.24 -0.01 0.00 2.79 0.00 0.00 35.95 39.70 2kjg h PHE 21 CO 0.71 0.53 -0.58 -0.91 -2.23 0.00 0.00 178.31 175.83 2kjg h ASN 22 N 0.74 0.12 -0.08 0.41 2.35 -1.98 -0.54 115.58 116.59 2kjg h ASN 22 Ca 0.19 -0.07 -0.03 0.00 -0.55 0.00 0.00 56.30 55.84 2kjg h ASN 22 Cb 0.03 -0.03 -0.00 0.00 0.05 0.00 0.00 38.32 38.36 2kjg h ASN 22 CO -0.03 0.67 -0.08 0.25 -1.65 0.00 0.00 177.43 176.59 2kjg h LEU 23 N 0.08 0.22 -0.61 1.61 5.85 -1.92 0.26 115.31 120.79 2kjg h LEU 23 Ca -0.00 -0.48 -0.04 0.00 0.84 0.00 0.00 57.88 58.20 2kjg h LEU 23 Cb 1.04 -0.06 -0.03 0.00 0.37 0.00 0.00 40.66 41.99 2kjg h LEU 23 CO 0.08 0.65 0.23 0.58 -0.34 0.00 0.00 178.44 179.64 2kjg h VAL 24 N -0.21 1.24 -0.69 1.05 2.07 -1.03 0.27 116.25 118.94 2kjg h VAL 24 Ca 0.01 -0.76 0.06 0.00 0.82 0.00 0.00 66.70 66.83 2kjg h VAL 24 Cb 0.59 0.58 -0.06 0.00 -1.52 0.00 0.00 31.29 30.89 2kjg h VAL 24 CO 0.02 0.30 0.39 -0.03 0.02 0.00 0.00 177.57 178.27 2kjg h MET 25 N 0.86 0.70 -0.45 1.57 1.85 -1.04 0.11 114.93 118.53 2kjg h MET 25 Ca 0.20 -0.04 -0.06 0.00 -0.61 0.00 0.00 59.70 59.19 2kjg h MET 25 Cb 0.23 -0.16 -0.02 0.00 0.43 0.00 0.00 31.60 32.09 2kjg h MET 25 CO -0.01 0.46 0.05 0.37 -0.40 0.00 0.00 176.91 177.38 2kjg h GLN 26 N 0.72 0.76 -0.04 0.39 4.15 -0.09 0.20 115.11 121.19 2kjg h GLN 26 Ca 0.31 -0.22 0.01 0.00 0.77 0.00 0.00 58.65 59.52 2kjg h GLN 26 Cb 0.18 -0.08 -0.01 0.00 0.21 0.00 0.00 27.48 27.78 2kjg h GLN 26 CO -0.18 0.80 -0.03 0.82 -1.93 0.00 0.00 178.83 178.31 2kjg h ILE 27 N 0.62 0.91 -0.56 2.39 1.08 0.28 0.51 117.51 122.74 2kjg h ILE 27 Ca 0.13 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.58 2kjg h ILE 27 Cb 0.42 0.91 -0.03 0.00 -3.07 0.00 0.00 36.82 35.06 2kjg h ILE 27 CO 0.01 0.00 0.27 -0.07 -0.69 0.00 0.00 178.15 177.67 2kjg h LEU 28 N -0.03 0.71 -0.06 1.44 3.38 -0.67 -1.22 115.31 118.85 2kjg h LEU 28 Ca 0.03 -0.07 -0.05 0.00 0.09 0.00 0.00 57.88 57.88 2kjg h LEU 28 Cb 0.07 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 40.64 2kjg h LEU 28 CO -0.06 0.60 -0.14 -0.78 0.09 0.00 0.00 178.44 178.15 2kjg h ASP 29 N 0.79 0.23 -0.91 -0.43 3.58 -0.07 -1.40 116.42 118.21 2kjg h ASP 29 Ca 0.20 -0.58 0.02 0.00 0.42 0.00 0.00 57.03 57.09 2kjg h ASP 29 Cb 0.08 -0.07 -0.05 0.00 1.72 0.00 0.00 39.33 41.02 2kjg h ASP 29 CO -0.03 0.77 0.59 -0.08 -2.88 0.00 0.00 179.24 177.62 2kjg h GLU 30 N -0.31 1.14 -0.18 0.28 4.81 0.34 0.40 114.58 121.06 2kjg h GLU 30 Ca -0.00 -0.07 -0.21 0.00 -0.13 0.00 0.00 59.36 58.95 2kjg h GLU 30 Cb 0.74 -0.26 0.01 0.00 0.63 0.00 0.00 28.75 29.87 2kjg h GLU 30 CO 0.03 0.75 -0.72 -0.84 -0.73 0.00 0.00 179.01 177.51 2kjg h ILE 31 N 1.17 1.28 -0.22 2.32 3.07 -1.28 -3.05 117.51 120.80 2kjg h ILE 31 Ca 0.35 -1.91 -0.00 0.00 1.55 0.00 0.00 64.86 64.85 2kjg h ILE 31 Cb -0.05 1.93 -0.01 0.00 -0.27 0.00 0.00 36.82 38.41 2kjg h ILE 31 CO -0.10 0.61 0.13 -0.08 -1.05 0.00 0.00 178.15 177.66 2kjg h GLU 32 N 0.54 0.30 -0.01 0.16 4.81 -0.34 0.32 114.58 120.37 2kjg h GLU 32 Ca -0.04 -0.03 -0.04 0.00 -0.13 0.00 0.00 59.36 59.12 2kjg h GLU 32 Cb 1.34 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 30.65 2kjg h GLU 32 CO 0.15 0.25 -0.19 1.37 -0.73 0.00 0.00 179.01 179.86 2kjg h LEU 33 N 0.27 0.01 0.01 1.64 8.10 -0.32 0.25 115.31 125.28 2kjg h LEU 33 Ca 0.08 -0.00 -0.00 0.00 0.11 0.00 0.00 57.88 58.07 2kjg h LEU 33 Cb 0.02 -0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.24 2kjg h LEU 33 CO -0.01 0.20 -0.01 -0.78 -4.11 0.00 0.00 178.44 173.73 2kjg h ASP 34 N 0.01 -0.02 0.03 0.17 3.58 -1.32 -3.32 116.42 115.55 2kjg h ASP 34 Ca 0.00 -0.71 -0.00 0.00 0.42 0.00 0.00 57.03 56.74 2kjg h ASP 34 Cb 0.34 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.39 2kjg h ASP 34 CO 0.02 0.72 -0.02 0.25 -2.88 0.00 0.00 179.24 177.33 2kjg h LEU 35 N -0.77 0.00 -2.14 2.28 5.85 -0.59 -0.37 115.31 119.57 2kjg h LEU 35 Ca -0.00 0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.75 2kjg h LEU 35 Cb 0.72 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.75 2kjg h LEU 35 CO 0.00 0.02 0.08 -0.09 -0.34 0.00 0.00 178.44 178.11 2kjg h ARG 36 N 0.00 0.00 0.00 1.25 9.65 -0.60 -2.82 114.38 121.85 2kjg h ARG 36 Ca -0.00 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.88 2kjg h ARG 36 Cb 0.04 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.62 2kjg h ARG 36 CO 0.00 0.00 -0.27 0.41 2.80 0.00 0.00 179.97 182.91 2kjg n GLY 37 N -1.48 2.51 0.00 2.80 0.00 -0.28 -5.00 105.19 103.73 2kjg n GLY 37 Ca -0.01 -0.52 0.00 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.66 0.00 0.00 1.61 3.41 -0.42 -5.08 113.62 112.48 2kjg n SER 38 Ca 0.07 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.68 2kjg n SER 38 Cb 0.67 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.62 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 0.00 0.00 -4.46 4.04 2.03 -1.26 -5.03 116.55 111.87 2kjg n ASP 39 Ca 0.00 0.00 -0.41 0.00 0.52 0.00 0.00 54.79 54.90 2kjg n ASP 39 Cb 0.00 0.00 -0.11 0.00 -0.72 0.00 0.00 41.12 40.29 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 0.00 5.89 0.39 1.67 3.84 -1.26 -4.94 114.94 120.52 2kjg s ASN 40 Ca 0.00 -0.69 0.10 0.00 0.21 0.00 0.00 52.86 52.48 2kjg s ASN 40 Cb 0.00 -2.09 0.78 0.00 -0.55 0.00 0.00 41.25 39.39 2kjg s ASN 40 CO 0.00 -0.31 1.91 -0.29 -2.79 0.00 0.00 177.10 175.62 2kjg h ILE 41 N 5.65 1.18 0.00 -5.21 2.10 -1.96 -1.54 117.51 117.72 2kjg h ILE 41 Ca -0.29 -0.81 -0.10 0.00 1.08 0.00 0.00 64.86 64.74 2kjg h ILE 41 Cb 1.13 1.24 -0.01 0.00 -1.09 0.00 0.00 36.82 38.09 2kjg h ILE 41 CO 0.66 0.25 -0.49 0.07 -1.08 0.00 0.00 178.15 177.56 2kjg h LYS 42 N 0.21 0.00 -0.12 2.19 2.10 -1.95 0.15 116.57 119.16 2kjg h LYS 42 Ca 0.04 0.00 -0.22 0.00 -2.00 0.00 0.00 60.65 58.47 2kjg h LYS 42 Cb 0.39 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 31.73 2kjg h LYS 42 CO 0.02 0.49 -0.78 1.15 -2.00 0.00 0.00 179.45 178.33 2kjg h THR 43 N 0.00 1.29 -0.95 0.07 2.02 -1.87 -2.50 112.91 110.98 2kjg h THR 43 Ca -0.00 -2.00 0.06 0.00 0.77 0.00 0.00 66.41 65.24 2kjg h THR 43 Cb 0.97 2.09 -0.06 0.00 -1.74 0.00 0.00 68.15 69.40 2kjg h THR 43 CO 0.06 0.63 0.61 0.28 0.37 0.00 0.00 175.52 177.47 2kjg h SER 44 N 0.45 0.97 -0.48 4.18 0.02 -0.48 -1.74 113.55 116.48 2kjg h SER 44 Ca -0.06 0.01 0.07 0.00 -0.84 0.00 0.00 61.79 60.97 2kjg h SER 44 Cb 1.42 -0.20 -0.06 0.00 0.14 0.00 0.00 62.40 63.70 2kjg h SER 44 CO 0.16 0.63 0.13 0.40 -1.14 0.00 0.00 176.83 177.01 2kjg h ILE 45 N 1.12 0.78 -0.31 3.27 1.08 -0.59 -2.89 117.51 119.97 2kjg h ILE 45 Ca 0.40 -0.10 0.07 0.00 -0.39 0.00 0.00 64.86 64.84 2kjg h ILE 45 Cb 0.14 0.47 -0.06 0.00 -3.07 0.00 0.00 36.82 34.30 2kjg h ILE 45 CO -0.16 0.05 -0.12 0.40 -0.69 0.00 0.00 178.15 177.63 2kjg h ILE 46 N 0.28 0.60 -0.12 -0.67 2.04 -0.86 0.01 117.51 118.79 2kjg h ILE 46 Ca 0.24 0.00 0.02 0.00 1.00 0.00 0.00 64.86 66.12 2kjg h ILE 46 Cb 0.28 0.60 -0.02 0.00 -0.74 0.00 0.00 36.82 36.95 2kjg h ILE 46 CO -0.28 0.00 -0.02 1.88 0.00 0.00 0.00 178.15 179.74 2kjg h TYR 47 N -0.06 -0.03 -0.13 1.37 0.05 -1.33 0.91 116.97 117.75 2kjg h TYR 47 Ca 0.16 0.01 -0.02 0.00 0.05 0.00 0.00 58.73 58.92 2kjg h TYR 47 Cb 0.30 0.03 -0.00 0.00 1.01 0.00 0.00 36.73 38.07 2kjg h TYR 47 CO -0.33 -0.03 -0.01 0.28 -1.05 0.00 0.00 178.16 177.02 2kjg h VAL 48 N 0.02 1.27 -0.58 -2.88 2.07 -1.41 -0.90 116.25 113.85 2kjg h VAL 48 Ca 0.06 -0.89 -0.09 0.00 0.82 0.00 0.00 66.70 66.59 2kjg h VAL 48 Cb 0.08 1.60 -0.02 0.00 -1.52 0.00 0.00 31.29 31.43 2kjg h VAL 48 CO -0.11 0.26 0.01 1.88 0.02 0.00 0.00 177.57 179.63 2kjg h TYR 49 N -0.05 1.07 0.00 1.57 -1.99 -0.83 -0.73 116.97 116.01 2kjg h TYR 49 Ca 0.04 -0.17 -0.02 0.00 2.00 0.00 0.00 58.73 60.57 2kjg h TYR 49 Cb 0.41 -0.28 -0.00 0.00 2.00 0.00 0.00 36.73 38.85 2kjg h TYR 49 CO 0.04 0.95 -0.10 1.03 -0.00 0.00 0.00 178.16 180.09 2kjg h SER 50 N 0.91 0.00 -0.01 3.88 0.87 -0.69 -1.72 113.55 116.79 2kjg h SER 50 Ca 0.17 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.73 2kjg h SER 50 Cb 0.52 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.48 2kjg h SER 50 CO 0.03 0.10 -0.08 -0.24 -0.53 0.00 0.00 176.83 176.10 2kjg n SER 51 N -3.27 2.42 -1.63 6.23 2.88 -0.35 -4.08 113.62 115.81 2kjg n SER 51 Ca -0.00 -1.76 0.01 0.00 -1.33 0.00 0.00 58.87 55.79 2kjg n SER 51 Cb 0.33 0.07 0.06 0.00 -0.75 0.00 0.00 64.21 63.92 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 0.78 0.47 -0.19 0.66 -0.00 -0.39 -4.97 115.22 111.58 2kjg n HIS 52 Ca 0.14 -1.17 -0.03 0.00 -0.00 0.00 0.00 57.72 56.67 2kjg n HIS 52 Cb 0.51 -0.20 0.04 0.00 -0.00 0.00 0.00 29.99 30.34 2kjg n HIS 52 CO 0.00 0.00 0.00 -0.07 -0.00 0.00 0.00 176.34 176.27 2kjg h LEU 53 N 1.42 -0.75 -0.49 2.41 3.38 -1.49 0.13 115.31 119.91 2kjg h LEU 53 Ca -0.12 0.19 -0.02 0.00 0.09 0.00 0.00 57.88 58.03 2kjg h LEU 53 Cb 1.56 0.44 -0.02 0.00 0.09 0.00 0.00 40.66 42.73 2kjg h LEU 53 CO 0.15 -0.24 0.23 -0.78 0.09 0.00 0.00 178.44 177.89 2kjg h ASP 54 N -0.07 0.65 -0.02 -0.43 3.58 -1.93 0.27 116.42 118.47 2kjg h ASP 54 Ca 0.27 -0.14 -0.00 0.00 0.42 0.00 0.00 57.03 57.58 2kjg h ASP 54 Cb 0.49 -0.17 -0.00 0.00 1.72 0.00 0.00 39.33 41.37 2kjg h ASP 54 CO -0.63 0.60 0.01 -0.08 -2.88 0.00 0.00 179.24 176.26 2kjg h GLU 55 N 0.65 0.02 -0.77 0.28 4.81 -1.78 -1.00 114.58 116.80 2kjg h GLU 55 Ca 0.17 -0.00 0.08 0.00 -0.13 0.00 0.00 59.36 59.48 2kjg h GLU 55 Cb 0.13 -0.00 -0.07 0.00 0.63 0.00 0.00 28.75 29.44 2kjg h GLU 55 CO -0.02 0.05 0.43 0.82 -0.73 0.00 0.00 179.01 179.57 2kjg h ILE 56 N -0.02 0.93 -0.33 2.32 1.08 -0.31 -1.07 117.51 120.11 2kjg h ILE 56 Ca 0.01 -0.26 -0.05 0.00 -0.39 0.00 0.00 64.86 64.16 2kjg h ILE 56 Cb 0.04 0.11 -0.02 0.00 -3.07 0.00 0.00 36.82 33.88 2kjg h ILE 56 CO -0.00 0.14 -0.02 0.03 -0.69 0.00 0.00 178.15 177.60 2kjg h ARG 57 N 0.75 0.52 0.14 2.37 3.08 -0.07 0.12 114.38 121.30 2kjg h ARG 57 Ca 0.36 -0.12 -0.01 0.00 0.07 0.00 0.00 59.98 60.29 2kjg h ARG 57 Cb 0.29 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.27 2kjg h ARG 57 CO -0.22 0.56 -0.07 0.87 -1.07 0.00 0.00 179.97 180.04 2kjg h LYS 58 N 0.50 -0.18 -2.26 0.04 6.56 0.06 -3.32 116.57 117.97 2kjg h LYS 58 Ca 0.10 0.01 -0.58 0.00 -1.06 0.00 0.00 60.65 59.12 2kjg h LYS 58 Cb 0.36 0.04 -0.42 0.00 -0.57 0.00 0.00 32.23 31.64 2kjg h LYS 58 CO 0.01 -0.06 -0.69 0.09 -2.06 0.00 0.00 179.45 176.75 2kjg n ASN 59 N -5.14 4.13 0.03 0.86 3.02 -0.77 -4.82 115.26 112.57 2kjg n ASN 59 Ca -0.08 -3.61 -0.00 0.00 -0.03 0.00 0.00 54.58 50.85 2kjg n ASN 59 Cb 0.12 -0.57 0.29 0.00 -0.61 0.00 0.00 39.78 39.01 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 3.06 0.44 -0.32 3.52 2.10 -1.07 -0.48 116.57 123.82 2kjg h LYS 60 Ca 0.13 -0.12 -0.02 0.00 -2.00 0.00 0.00 60.65 58.64 2kjg h LYS 60 Cb 0.55 -0.05 -0.01 0.00 -0.90 0.00 0.00 32.23 31.82 2kjg h LYS 60 CO 0.79 0.55 0.11 0.93 -2.00 0.00 0.00 179.45 179.83 2kjg h GLU 61 N 0.41 0.49 0.20 0.07 3.07 -1.88 0.27 114.58 117.21 2kjg h GLU 61 Ca 0.08 -0.10 -0.01 0.00 -0.50 0.00 0.00 59.36 58.83 2kjg h GLU 61 Cb 0.44 -0.07 0.00 0.00 -0.84 0.00 0.00 28.75 28.28 2kjg h GLU 61 CO 0.02 0.52 -0.09 0.35 -1.40 0.00 0.00 179.01 178.41 2kjg h PHE 62 N 0.36 -0.25 -0.22 4.33 3.57 -1.77 -1.96 116.94 121.00 2kjg h PHE 62 Ca 0.10 -0.01 -0.11 0.00 3.53 0.00 0.00 57.97 61.49 2kjg h PHE 62 Cb 0.23 0.08 -0.01 0.00 2.79 0.00 0.00 35.95 39.04 2kjg h PHE 62 CO 0.00 -0.01 -0.34 1.88 -2.23 0.00 0.00 178.31 177.62 2kjg h TYR 63 N -0.46 0.53 -0.17 0.41 0.05 -1.01 -0.72 116.97 115.61 2kjg h TYR 63 Ca -0.03 -0.13 -0.12 0.00 0.05 0.00 0.00 58.73 58.50 2kjg h TYR 63 Cb 0.35 -0.12 0.00 0.00 1.01 0.00 0.00 36.73 37.97 2kjg h TYR 63 CO -0.01 0.75 -0.37 0.22 -1.05 0.00 0.00 178.16 177.70 2kjg h ASP 64 N 0.39 0.61 -0.50 3.88 3.58 -0.46 -1.14 116.42 122.78 2kjg h ASP 64 Ca 0.05 -0.56 -0.12 0.00 0.42 0.00 0.00 57.03 56.81 2kjg h ASP 64 Cb 0.79 -0.18 -0.02 0.00 1.72 0.00 0.00 39.33 41.64 2kjg h ASP 64 CO 0.06 1.06 -0.16 0.24 -2.88 0.00 0.00 179.24 177.56 2kjg h MET 65 N 0.19 1.01 -0.46 0.28 2.86 -1.23 -2.04 114.93 115.54 2kjg h MET 65 Ca 0.00 -0.40 -0.10 0.00 -2.06 0.00 0.00 59.70 57.14 2kjg h MET 65 Cb 0.97 -0.05 -0.01 0.00 0.06 0.00 0.00 31.60 32.57 2kjg h MET 65 CO 0.08 1.08 -0.09 -0.84 1.06 0.00 0.00 176.91 178.20 2kjg h ILE 66 N 0.88 1.27 -0.79 -1.22 3.07 -1.15 -1.33 117.51 118.25 2kjg h ILE 66 Ca 0.13 -1.20 0.10 0.00 1.55 0.00 0.00 64.86 65.43 2kjg h ILE 66 Cb 0.74 1.10 -0.05 0.00 -0.27 0.00 0.00 36.82 38.33 2kjg h ILE 66 CO 0.06 0.41 0.52 0.00 -1.05 0.00 0.00 178.15 178.09 2kjg h ALA 67 N 0.88 1.76 0.31 0.16 0.00 -0.98 0.61 119.26 122.01 2kjg h ALA 67 Ca 0.12 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 2kjg h ALA 67 Cb 0.63 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.26 2kjg h ALA 67 CO 0.04 0.08 -0.15 1.49 0.00 0.00 0.00 179.25 180.71 2kjg h GLU 68 N 0.73 -0.40 -0.82 0.00 4.57 -1.14 -3.05 114.58 114.47 2kjg h GLU 68 Ca 0.36 0.03 -0.02 0.00 -1.18 0.00 0.00 59.36 58.56 2kjg h GLU 68 Cb 0.44 0.09 -0.04 0.00 -0.16 0.00 0.00 28.75 29.09 2kjg h GLU 68 CO -0.14 -0.07 0.44 0.82 -1.18 0.00 0.00 179.01 178.89 2kjg h ILE 69 N -0.84 1.24 -0.33 2.32 2.04 -0.33 -1.83 117.51 119.77 2kjg h ILE 69 Ca -0.04 -0.60 0.04 0.00 1.00 0.00 0.00 64.86 65.26 2kjg h ILE 69 Cb 0.52 0.14 -0.04 0.00 -0.74 0.00 0.00 36.82 36.70 2kjg h ILE 69 CO 0.07 0.27 0.09 -0.07 0.00 0.00 0.00 178.15 178.51 2kjg h LEU 70 N 1.14 0.07 -0.21 1.44 3.38 0.12 0.14 115.31 121.40 2kjg h LEU 70 Ca 0.29 0.04 -0.03 0.00 0.09 0.00 0.00 57.88 58.27 2kjg h LEU 70 Cb 0.03 0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.82 2kjg h LEU 70 CO -0.05 0.08 -0.00 1.56 0.09 0.00 0.00 178.44 180.12 2kjg h GLN 71 N 0.22 0.37 -0.03 1.13 4.20 -1.37 -1.42 115.11 118.21 2kjg h GLN 71 Ca 0.15 -0.12 0.03 0.00 0.06 0.00 0.00 58.65 58.77 2kjg h GLN 71 Cb 0.15 -0.03 -0.04 0.00 0.30 0.00 0.00 27.48 27.86 2kjg h GLN 71 CO -0.18 0.56 -0.17 -0.09 -0.67 0.00 0.00 178.83 178.29 2kjg h ARG 72 N 0.13 -0.25 0.00 1.46 2.43 -0.92 -2.95 114.38 114.28 2kjg h ARG 72 Ca 0.06 0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.25 2kjg h ARG 72 Cb 0.40 0.06 0.00 0.00 -0.42 0.00 0.00 29.97 30.00 2kjg h ARG 72 CO 0.01 -0.17 -0.75 0.66 -1.51 0.00 0.00 179.97 178.21 2kjg n TYR 73 N -5.30 0.47 0.20 2.20 4.02 0.46 -3.43 117.16 115.78 2kjg n TYR 73 Ca -0.05 0.14 0.05 0.00 -0.01 0.00 0.00 57.90 58.03 2kjg n TYR 73 Cb 0.22 -0.59 0.44 0.00 -0.02 0.00 0.00 39.34 39.39 2kjg n TYR 73 CO 0.00 0.00 0.00 -0.92 -1.01 0.00 0.00 176.86 174.93 2kjg h TYR 74 N 0.00 0.00 0.00 -0.72 5.03 -1.10 0.22 116.97 120.40 2kjg h TYR 74 Ca 0.00 0.00 -0.03 0.00 2.58 0.00 0.00 58.73 61.28 2kjg h TYR 74 Cb 0.74 0.00 -0.00 0.00 1.55 0.00 0.00 36.73 39.02 2kjg h TYR 74 CO 0.00 0.31 -0.15 0.87 -1.32 0.00 0.00 178.16 177.87 2kjg h LYS 75 N 0.00 0.00 0.00 1.82 1.79 -1.54 -2.76 116.57 115.88 2kjg h LYS 75 Ca -0.00 0.00 -0.34 0.00 -2.18 0.00 0.00 60.65 58.13 2kjg h LYS 75 Cb 0.60 0.00 -0.05 0.00 -1.58 0.00 0.00 32.23 31.20 2kjg h LYS 75 CO 0.04 0.15 -1.94 1.17 -1.08 0.00 0.00 179.45 177.78 2kjg n LYS 76 N -3.23 0.57 -0.00 3.15 4.81 -0.54 -4.84 118.16 118.08 2kjg n LYS 76 Ca 0.01 0.37 -0.00 0.00 -0.87 0.00 0.00 58.31 57.82 2kjg n LYS 76 Cb 0.44 -1.58 -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 -4.34 0.01 0.00 3.15 -5.35 0.67 -5.12 119.36 108.39 2kjg n ILE 77 Ca -0.43 -0.01 0.00 0.00 -0.27 0.00 0.00 62.75 62.04 2kjg n ILE 77 Cb 0.77 -0.95 0.00 0.00 -1.74 0.00 0.00 39.64 37.72 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 3.03 2.34 0.14 3.28 0.00 -1.04 -4.88 105.19 108.05 2kjg n GLY 78 Ca -0.00 -1.88 -0.21 0.00 0.00 0.00 0.00 46.02 43.93 2kjg n GLY 78 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 2kjg n ILE 79 N -1.83 1.72 -0.00 -0.61 0.13 -1.26 -3.41 119.36 114.11 2kjg n ILE 79 Ca 0.00 -0.61 0.05 0.00 -1.10 0.00 0.00 62.75 61.09 2kjg n ILE 79 Cb 0.00 -1.70 0.43 0.00 -0.84 0.00 0.00 39.64 37.53 2kjg n ILE 79 CO 0.00 0.00 0.00 -0.08 2.80 0.00 0.00 176.55 179.27 2kjg h GLU 80 N -0.00 0.52 -0.08 9.51 4.81 -1.97 0.25 114.58 127.62 2kjg h GLU 80 Ca -0.45 -0.03 -0.03 0.00 -0.13 0.00 0.00 59.36 58.72 2kjg h GLU 80 Cb 1.98 -0.12 -0.00 0.00 0.63 0.00 0.00 28.75 31.24 2kjg h GLU 80 CO 0.04 0.34 -0.06 -0.91 -0.73 0.00 0.00 179.01 177.69 2kjg h ASN 81 N 0.53 0.19 -0.46 1.04 4.21 -1.90 -2.43 115.58 116.76 2kjg h ASN 81 Ca 0.16 -0.47 -0.10 0.00 1.21 0.00 0.00 56.30 57.10 2kjg h ASN 81 Cb -0.01 -0.05 -0.02 0.00 -1.12 0.00 0.00 38.32 37.12 2kjg h ASN 81 CO -0.04 0.62 -0.08 0.58 -1.29 0.00 0.00 177.43 177.22 2kjg h VAL 82 N -0.23 1.26 -0.54 2.81 2.07 -1.28 -1.52 116.25 118.81 2kjg h VAL 82 Ca 0.01 -1.19 0.06 0.00 0.82 0.00 0.00 66.70 66.40 2kjg h VAL 82 Cb 0.56 0.96 -0.05 0.00 -1.52 0.00 0.00 31.29 31.23 2kjg h VAL 82 CO 0.02 0.42 0.26 0.78 0.02 0.00 0.00 177.57 179.06 2kjg h ASN 83 N 0.83 0.35 -0.42 0.57 2.35 -0.52 0.16 115.58 118.90 2kjg h ASN 83 Ca 0.14 0.04 -0.02 0.00 -0.55 0.00 0.00 56.30 55.91 2kjg h ASN 83 Cb 0.60 -0.02 -0.02 0.00 0.05 0.00 0.00 38.32 38.94 2kjg h ASN 83 CO 0.04 0.23 0.17 -0.61 -1.65 0.00 0.00 177.43 175.62 2kjg h GLN 84 N 0.49 0.62 -0.78 0.81 -0.00 -1.08 -1.77 115.11 113.40 2kjg h GLN 84 Ca 0.25 -0.11 0.02 0.00 -0.00 0.00 0.00 58.65 58.81 2kjg h GLN 84 Cb 0.19 -0.10 -0.04 0.00 0.00 0.00 0.00 27.48 27.53 2kjg h GLN 84 CO -0.19 0.56 0.51 -0.07 0.00 0.00 0.00 178.83 179.64 2kjg h LEU 85 N 0.53 0.87 -0.86 -2.39 3.38 -0.28 0.10 115.31 116.65 2kjg h LEU 85 Ca 0.14 -0.01 -0.06 0.00 0.09 0.00 0.00 57.88 58.04 2kjg h LEU 85 Cb 0.17 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 40.69 2kjg h LEU 85 CO -0.01 0.62 0.18 0.40 0.09 0.00 0.00 178.44 179.71 2kjg h ILE 86 N 1.02 1.25 -0.67 1.22 1.08 -0.39 -1.19 117.51 119.84 2kjg h ILE 86 Ca 0.30 -0.90 -0.07 0.00 -0.39 0.00 0.00 64.86 63.80 2kjg h ILE 86 Cb -0.07 0.56 -0.03 0.00 -3.07 0.00 0.00 36.82 34.21 2kjg h ILE 86 CO -0.08 0.34 0.15 -0.07 -0.69 0.00 0.00 178.15 177.80 2kjg h LEU 87 N 0.98 1.03 -1.49 1.44 3.38 -0.71 -2.37 115.31 117.57 2kjg h LEU 87 Ca 0.21 -0.24 -0.02 0.00 0.09 0.00 0.00 57.88 57.92 2kjg h LEU 87 Cb 0.32 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.78 2kjg h LEU 87 CO -0.00 1.01 0.08 0.74 0.09 0.00 0.00 178.44 180.35 2kjg h THR 88 N 1.01 1.14 -0.18 0.22 2.02 -0.33 -0.55 112.91 116.23 2kjg h THR 88 Ca 0.21 -0.47 -0.13 0.00 0.77 0.00 0.00 66.41 66.79 2kjg h THR 88 Cb 0.39 0.84 -0.01 0.00 -1.74 0.00 0.00 68.15 67.62 2kjg h THR 88 CO 0.01 0.17 -0.44 0.74 0.37 0.00 0.00 175.52 176.37 2kjg h THR 89 N 0.41 1.31 0.15 3.16 2.02 -0.72 -3.32 112.91 115.93 2kjg h THR 89 Ca 0.10 -1.61 -0.35 0.00 0.77 0.00 0.00 66.41 65.31 2kjg h THR 89 Cb 0.15 1.65 -0.00 0.00 -1.74 0.00 0.00 68.15 68.21 2kjg h THR 89 CO -0.00 0.50 -1.84 0.16 0.37 0.00 0.00 175.52 174.70 2kjg h ILE 90 N 0.36 0.81 -3.66 3.11 3.07 -1.16 -3.42 117.51 116.63 2kjg h ILE 90 Ca 0.03 -2.46 -0.65 0.00 1.55 0.00 0.00 64.86 63.32 2kjg h ILE 90 Cb 0.91 2.65 -0.16 0.00 -0.27 0.00 0.00 36.82 39.95 2kjg h ILE 90 CO 0.08 0.86 -0.19 -0.75 -1.05 0.00 0.00 178.15 177.10 2kjg s LYS 91 N -2.57 3.68 -0.29 0.16 2.20 -0.27 -4.45 119.74 118.21 2kjg s LYS 91 Ca -0.18 -0.22 -0.06 0.00 -0.36 0.00 0.00 55.97 55.15 2kjg s LYS 91 Cb 0.06 -3.77 0.01 0.00 -1.51 0.00 0.00 37.83 32.62 2kjg s LYS 91 CO 0.82 -0.51 0.22 1.28 -0.36 0.00 0.00 175.35 176.80 2kjg n LEU 92 N 5.49 -6.71 -4.66 5.43 4.77 -1.26 -4.70 117.00 115.36 2kjg n LEU 92 Ca -0.07 0.80 -0.39 0.00 -0.03 0.00 0.00 56.01 56.32 2kjg n LEU 92 Cb 0.49 -2.87 0.03 0.00 -2.33 0.00 0.00 43.42 38.75 2kjg n LEU 92 CO 0.41 -2.22 0.71 1.21 -1.33 0.00 0.00 177.39 176.17 2kjg n GLU 93 N 0.14 1.36 -0.06 3.23 2.13 -1.26 -4.85 120.64 121.32 2kjg n GLU 93 Ca 0.04 0.50 0.00 0.00 0.66 0.00 0.00 57.16 58.36 2kjg n GLU 93 Cb 0.17 -2.27 0.02 0.00 0.27 0.00 0.00 31.44 29.63 2kjg n GLU 93 CO 0.00 0.00 0.00 1.58 -0.41 0.00 0.00 177.13 178.30 2kjg n HIS 94 N -1.04 0.14 -3.59 4.31 -0.00 -1.26 -4.62 115.22 109.16 2kjg n HIS 94 Ca 0.11 -0.14 -0.16 0.00 -0.00 0.00 0.00 57.72 57.53 2kjg n HIS 94 Cb 0.44 -0.16 -0.07 0.00 -0.00 0.00 0.00 29.99 30.20 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 -0.94 -0.68 0.00 1.57 5.65 -1.24 -4.95 115.29 114.70 2kjg s HIS 95 Ca 0.03 1.42 0.00 0.00 0.25 0.00 0.00 55.06 56.76 2kjg s HIS 95 Cb 0.03 0.32 0.00 0.00 -1.18 0.00 0.00 32.58 31.75 2kjg s HIS 95 CO 0.01 -0.48 0.00 1.58 -0.65 0.00 0.00 174.74 175.20 2kjg n HIS 96 N 1.77 0.00 -2.03 3.88 -0.00 -1.26 -4.97 115.22 112.60 2kjg n HIS 96 Ca -0.17 0.00 -0.02 0.00 0.46 0.00 0.00 57.72 57.99 2kjg n HIS 96 Cb 0.56 0.00 -0.02 0.00 -0.12 0.00 0.00 29.99 30.41 2kjg n HIS 96 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2kjg n HIS 97 N -0.31 0.00 0.00 1.57 -0.00 -1.26 -4.91 115.22 110.31 2kjg n HIS 97 Ca 0.00 -0.22 0.00 0.00 0.46 0.00 0.00 57.72 57.96 2kjg n HIS 97 Cb 0.00 0.30 0.00 0.00 -0.12 0.00 0.00 29.99 30.17 2kjg n HIS 97 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2kjg n HIS 98 N 0.03 -0.01 -1.75 1.57 -0.00 -1.26 -5.35 115.22 108.45 2kjg n HIS 98 Ca -0.10 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.62 2kjg n HIS 98 Cb 0.63 0.19 0.00 0.00 -0.00 0.00 0.00 29.99 30.81 2kjg n HIS 98 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92