#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjb n THR 10 N 0.00 0.00 0.34 -0.44 -1.04 -1.26 -4.97 114.28 106.92 2kjb n THR 10 Ca 0.00 -1.01 0.13 0.00 -2.04 0.00 0.00 64.05 61.13 2kjb n THR 10 Cb 0.00 0.81 0.57 0.00 -1.82 0.00 0.00 70.33 69.89 2kjb n THR 10 CO 0.00 0.00 0.00 -0.78 -0.64 0.00 0.00 175.07 173.65 2kjb h ASP 11 N 1.41 0.00 -0.28 8.00 1.82 -2.07 -2.99 116.42 122.32 2kjb h ASP 11 Ca -0.39 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.25 2kjb h ASP 11 Cb 1.25 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 41.25 2kjb h ASP 11 CO -0.13 0.00 0.18 0.74 -1.61 0.00 0.00 179.24 178.42 2kjb h THR 12 N 0.00 1.08 -0.58 2.25 2.02 -2.01 -2.36 112.91 113.30 2kjb h THR 12 Ca 0.00 -0.15 -0.06 0.00 0.77 0.00 0.00 66.41 66.97 2kjb h THR 12 Cb 0.34 0.68 -0.03 0.00 -1.74 0.00 0.00 68.15 67.41 2kjb h THR 12 CO 0.00 0.08 0.12 0.25 0.37 0.00 0.00 175.52 176.33 2kjb h LEU 13 N 0.37 0.87 -0.76 2.58 5.85 -1.96 -2.74 115.31 119.53 2kjb h LEU 13 Ca 0.10 -0.18 0.14 0.00 0.84 0.00 0.00 57.88 58.79 2kjb h LEU 13 Cb -0.03 -0.23 -0.10 0.00 0.37 0.00 0.00 40.66 40.67 2kjb h LEU 13 CO -0.02 0.86 0.30 -0.08 -0.34 0.00 0.00 178.44 179.16 2kjb h GLU 14 N 0.88 0.42 -0.92 1.25 4.22 -1.50 0.79 114.58 119.72 2kjb h GLU 14 Ca 0.19 -0.03 -0.01 0.00 0.08 0.00 0.00 59.36 59.59 2kjb h GLU 14 Cb 0.35 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.46 2kjb h GLU 14 CO 0.00 0.28 0.54 0.00 -2.18 0.00 0.00 179.01 177.65 2kjb h ARG 15 N 0.43 1.27 0.00 1.92 2.47 -1.19 -1.09 114.38 118.18 2kjb h ARG 15 Ca 0.42 -0.13 -0.01 0.00 -1.26 0.00 0.00 59.98 59.00 2kjb h ARG 15 Cb 0.64 -0.26 -0.00 0.00 -1.65 0.00 0.00 29.97 28.70 2kjb h ARG 15 CO -0.41 0.90 -0.04 0.28 0.56 0.00 0.00 179.97 181.26 2kjb h VAL 16 N 1.28 0.25 0.00 2.04 2.07 -0.81 -0.56 116.25 120.52 2kjb h VAL 16 Ca 0.33 -0.30 -0.10 0.00 0.82 0.00 0.00 66.70 67.45 2kjb h VAL 16 Cb -0.02 1.23 -0.01 0.00 -1.52 0.00 0.00 31.29 30.96 2kjb h VAL 16 CO -0.06 0.04 -0.48 0.74 0.02 0.00 0.00 177.57 177.84 2kjb h THR 17 N 0.00 0.85 0.00 2.57 2.02 -0.45 -3.17 112.91 114.73 2kjb h THR 17 Ca -0.00 -2.10 -0.11 0.00 0.77 0.00 0.00 66.41 64.97 2kjb h THR 17 Cb 0.23 2.35 -0.02 0.00 -1.74 0.00 0.00 68.15 68.97 2kjb h THR 17 CO 0.01 0.47 -0.51 -0.33 0.37 0.00 0.00 175.52 175.53 2kjb h GLU 18 N 0.00 0.00 -0.03 6.66 4.39 -0.86 0.81 114.58 125.55 2kjb h GLU 18 Ca -0.00 0.00 -0.05 0.00 0.34 0.00 0.00 59.36 59.65 2kjb h GLU 18 Cb 1.31 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.96 2kjb h GLU 18 CO 0.06 0.51 -0.16 0.82 -1.16 0.00 0.00 179.01 179.08 2kjb h ILE 19 N 0.00 1.49 0.23 3.13 2.04 -1.51 -2.99 117.51 119.91 2kjb h ILE 19 Ca -0.01 -1.68 -0.33 0.00 1.00 0.00 0.00 64.86 63.84 2kjb h ILE 19 Cb 1.03 2.51 0.04 0.00 -0.74 0.00 0.00 36.82 39.66 2kjb h ILE 19 CO 0.07 0.46 -1.44 -0.26 0.00 0.00 0.00 178.15 176.98 2kjb h PHE 20 N -0.44 1.00 -0.00 1.37 0.04 -1.59 -3.21 116.94 114.12 2kjb h PHE 20 Ca -0.01 -0.71 0.00 0.00 2.80 0.00 0.00 57.97 60.05 2kjb h PHE 20 Cb 0.83 -0.05 -0.00 0.00 2.20 0.00 0.00 35.95 38.93 2kjb h PHE 20 CO 0.15 1.55 0.00 -0.22 -0.60 0.00 0.00 178.31 179.19 2kjb h LYS 21 N 0.18 0.00 -0.66 1.51 3.64 -0.97 -1.21 116.57 119.06 2kjb h LYS 21 Ca -0.25 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.11 2kjb h LYS 21 Cb 2.13 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 33.92 2kjb h LYS 21 CO 0.27 0.00 0.31 0.00 -2.27 0.00 0.00 179.45 177.76 2kjb h ALA 22 N 2.00 0.85 -2.51 5.00 0.00 -1.52 -3.43 119.26 119.65 2kjb h ALA 22 Ca 0.00 -0.15 -0.58 0.00 0.00 0.00 0.00 54.91 54.18 2kjb h ALA 22 Cb 0.01 -0.26 0.15 0.00 0.00 0.00 0.00 17.79 17.68 2kjb h ALA 22 CO -0.00 0.42 0.00 1.28 0.00 0.00 0.00 179.25 180.95 2kjb n LEU 23 N -4.46 2.33 0.00 0.00 7.99 -0.46 -4.98 117.00 117.42 2kjb n LEU 23 Ca 0.05 0.91 0.00 0.00 -0.01 0.00 0.00 56.01 56.96 2kjb n LEU 23 Cb 0.13 -1.31 0.00 0.00 -0.11 0.00 0.00 43.42 42.14 2kjb n LEU 23 CO 0.38 -2.00 0.00 0.61 -1.51 0.00 0.00 177.39 174.88 2kjb n GLY 24 N 1.37 4.15 3.25 -0.72 0.00 -1.26 -5.07 105.19 106.92 2kjb n GLY 24 Ca 0.11 -1.00 -0.35 0.00 0.00 0.00 0.00 46.02 44.77 2kjb n GLY 24 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kjb n ASP 25 N 0.00 -3.63 0.03 1.61 8.00 -1.26 -4.76 116.55 116.54 2kjb n ASP 25 Ca 0.00 0.35 0.04 0.00 0.71 0.00 0.00 54.79 55.89 2kjb n ASP 25 Cb 0.00 -1.00 0.18 0.00 -0.02 0.00 0.00 41.12 40.28 2kjb n ASP 25 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kjb n TYR 26 N -2.73 0.14 -0.29 1.24 4.11 -1.26 -2.29 117.16 116.08 2kjb n TYR 26 Ca 0.04 0.07 0.06 0.00 -0.00 0.00 0.00 57.90 58.06 2kjb n TYR 26 Cb 0.53 -0.61 0.27 0.00 -0.00 0.00 0.00 39.34 39.53 2kjb n TYR 26 CO 0.00 0.00 0.00 -0.97 -0.00 0.00 0.00 176.86 175.89 2kjb h ASN 27 N 0.00 0.85 0.63 9.48 -0.73 -2.00 -0.39 115.58 123.42 2kjb h ASN 27 Ca 0.00 0.02 -0.03 0.00 1.87 0.00 0.00 56.30 58.16 2kjb h ASN 27 Cb 0.08 -0.16 0.01 0.00 0.27 0.00 0.00 38.32 38.51 2kjb h ASN 27 CO 0.00 0.52 -0.30 0.03 -0.37 0.00 0.00 177.43 177.31 2kjb h ARG 28 N 0.95 -0.81 -0.39 6.67 2.47 -1.77 -2.88 114.38 118.62 2kjb h ARG 28 Ca 0.40 0.06 0.08 0.00 -1.26 0.00 0.00 59.98 59.26 2kjb h ARG 28 Cb 0.31 0.18 -0.09 0.00 -1.65 0.00 0.00 29.97 28.73 2kjb h ARG 28 CO -0.16 -0.50 -0.22 0.82 0.56 0.00 0.00 179.97 180.47 2kjb h ILE 29 N -1.13 0.39 -0.19 2.04 1.08 -1.67 0.29 117.51 118.32 2kjb h ILE 29 Ca -0.09 0.00 0.02 0.00 -0.39 0.00 0.00 64.86 64.40 2kjb h ILE 29 Cb 0.69 0.39 -0.03 0.00 -3.07 0.00 0.00 36.82 34.79 2kjb h ILE 29 CO 0.14 0.00 -0.17 -0.09 -0.69 0.00 0.00 178.15 177.34 2kjb h ARG 30 N -0.15 -0.07 0.05 2.37 2.43 -1.09 0.16 114.38 118.07 2kjb h ARG 30 Ca 0.19 0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.38 2kjb h ARG 30 Cb 0.45 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.99 2kjb h ARG 30 CO -0.48 -0.05 -0.12 0.82 -1.51 0.00 0.00 179.97 178.63 2kjb h ILE 31 N -0.07 0.71 -1.37 1.20 2.04 -1.26 -1.58 117.51 117.17 2kjb h ILE 31 Ca 0.03 0.00 0.40 0.00 1.00 0.00 0.00 64.86 66.29 2kjb h ILE 31 Cb 0.15 0.71 -0.08 0.00 -0.74 0.00 0.00 36.82 36.86 2kjb h ILE 31 CO -0.22 0.00 0.96 -0.03 0.00 0.00 0.00 178.15 178.86 2kjb h MET 32 N -0.23 0.08 -0.05 2.37 4.05 0.24 0.40 114.93 121.79 2kjb h MET 32 Ca 0.03 -0.00 -0.12 0.00 -0.28 0.00 0.00 59.70 59.32 2kjb h MET 32 Cb 0.26 -0.02 0.01 0.00 -0.80 0.00 0.00 31.60 31.05 2kjb h MET 32 CO -0.09 0.05 -0.44 1.49 0.23 0.00 0.00 176.91 178.15 2kjb h GLU 33 N 0.08 0.39 -0.69 0.39 4.81 0.31 -2.87 114.58 117.00 2kjb h GLU 33 Ca 0.71 -0.35 0.06 0.00 -0.13 0.00 0.00 59.36 59.65 2kjb h GLU 33 Cb 2.56 0.08 -0.04 0.00 0.63 0.00 0.00 28.75 31.98 2kjb h GLU 33 CO -0.14 1.01 0.45 1.25 -0.73 0.00 0.00 179.01 180.85 2kjb h LEU 34 N -0.11 0.62 0.60 1.64 7.12 0.05 -2.87 115.31 122.36 2kjb h LEU 34 Ca -0.04 0.00 -0.03 0.00 0.13 0.00 0.00 57.88 57.94 2kjb h LEU 34 Cb 1.12 -0.13 0.01 0.00 -0.53 0.00 0.00 40.66 41.13 2kjb h LEU 34 CO 0.09 0.40 -0.29 0.25 -0.13 0.00 0.00 178.44 178.76 2kjb h LEU 35 N 0.70 -0.68 -0.68 2.25 7.12 -1.34 -2.94 115.31 119.74 2kjb h LEU 35 Ca 0.30 0.02 0.20 0.00 0.13 0.00 0.00 57.88 58.53 2kjb h LEU 35 Cb 0.27 0.18 -0.03 0.00 -0.53 0.00 0.00 40.66 40.54 2kjb h LEU 35 CO -0.10 -0.35 1.10 -1.20 -0.13 0.00 0.00 178.44 177.76 2kjb n SER 36 N -4.91 0.00 0.10 1.25 7.64 -1.09 0.25 113.62 116.87 2kjb n SER 36 Ca -0.10 0.65 -0.21 0.00 1.01 0.00 0.00 58.87 60.21 2kjb n SER 36 Cb 0.32 -0.17 -0.15 0.00 -1.01 0.00 0.00 64.21 63.20 2kjb n SER 36 CO 0.00 0.00 0.00 0.58 -3.01 0.00 0.00 175.04 172.61 2kjb h VAL 37 N 0.00 1.19 -1.29 0.44 2.07 -1.43 -3.49 116.25 113.74 2kjb h VAL 37 Ca 0.32 -2.72 0.29 0.00 0.82 0.00 0.00 66.70 65.41 2kjb h VAL 37 Cb 2.52 2.90 -0.20 0.00 -1.52 0.00 0.00 31.29 34.99 2kjb h VAL 37 CO -0.00 0.84 0.89 -0.55 0.02 0.00 0.00 177.57 178.76 2kjb s SER 38 N -7.32 -0.08 0.49 0.57 0.15 0.68 -5.15 113.70 103.04 2kjb s SER 38 Ca -0.10 -0.00 -0.14 0.00 0.70 0.00 0.00 55.95 56.41 2kjb s SER 38 Cb 0.05 0.09 -0.07 0.00 -1.71 0.00 0.00 66.02 64.38 2kjb s SER 38 CO 0.89 -0.14 0.92 -1.61 1.20 0.00 0.00 173.24 174.50 2kjb s GLU 39 N -2.25 3.87 0.27 5.44 8.01 -1.26 -4.26 118.70 128.52 2kjb s GLU 39 Ca 0.10 0.78 -0.20 0.00 0.01 0.00 0.00 54.97 55.66 2kjb s GLU 39 Cb -0.01 -2.21 0.04 0.00 -4.31 0.00 0.00 34.13 27.64 2kjb s GLU 39 CO -0.04 -0.22 0.81 0.00 0.01 0.00 0.00 175.26 175.83 2kjb s ALA 40 N -2.59 -1.21 0.95 5.21 0.00 -1.26 -5.11 121.76 117.75 2kjb s ALA 40 Ca 0.56 -0.34 -0.12 0.00 0.00 0.00 0.00 51.96 52.06 2kjb s ALA 40 Cb -0.10 0.76 0.16 0.00 0.00 0.00 0.00 23.12 23.94 2kjb s ALA 40 CO 0.33 -1.03 1.11 -1.12 0.00 0.00 0.00 175.76 175.05 2kjb s SER 41 N -3.01 3.08 0.06 0.00 0.01 -1.26 -4.74 113.70 107.85 2kjb s SER 41 Ca 0.13 1.10 -0.17 0.00 1.31 0.00 0.00 55.95 58.33 2kjb s SER 41 Cb -0.05 -1.73 -0.17 0.00 0.21 0.00 0.00 66.02 64.29 2kjb s SER 41 CO 0.07 -2.84 1.26 -0.37 0.41 0.00 0.00 173.24 171.77 2kjb h VAL 42 N -1.69 1.35 0.00 3.43 -1.51 -2.00 -3.16 116.25 112.66 2kjb h VAL 42 Ca -0.52 -1.81 -0.00 0.00 -1.23 0.00 0.00 66.70 63.13 2kjb h VAL 42 Cb 1.33 2.10 -0.00 0.00 -2.13 0.00 0.00 31.29 32.59 2kjb h VAL 42 CO 0.59 0.55 -0.04 1.23 -1.23 0.00 0.00 177.57 178.68 2kjb h GLY 43 N 0.21 0.00 -0.79 5.19 0.00 -1.97 -3.29 103.07 102.42 2kjb h GLY 43 Ca -0.03 0.00 0.09 0.00 0.00 0.00 0.00 47.33 47.39 2kjb h GLY 43 CO 0.11 0.00 -0.54 0.84 0.00 0.00 0.00 176.54 176.95 2kjb h HIS 44 N -1.00 -1.68 -1.00 5.60 6.17 -1.98 0.97 115.15 122.24 2kjb h HIS 44 Ca -0.00 0.11 0.27 0.00 0.71 0.00 0.00 60.37 61.46 2kjb h HIS 44 Cb 0.08 0.84 -0.06 0.00 2.52 0.00 0.00 27.41 30.79 2kjb h HIS 44 CO -0.00 -0.41 0.69 0.97 0.71 0.00 0.00 177.93 179.89 2kjb h ILE 45 N -0.12 0.54 0.10 6.26 2.10 -1.73 -0.69 117.51 123.96 2kjb h ILE 45 Ca 0.16 -0.06 -0.15 0.00 1.08 0.00 0.00 64.86 65.90 2kjb h ILE 45 Cb 0.50 0.35 0.01 0.00 -1.09 0.00 0.00 36.82 36.59 2kjb h ILE 45 CO -0.83 0.03 -0.67 0.28 -1.08 0.00 0.00 178.15 175.88 2kjb h SER 46 N 0.17 0.34 0.34 2.19 0.02 0.70 -3.07 113.55 114.24 2kjb h SER 46 Ca 0.51 -0.95 -0.02 0.00 -0.84 0.00 0.00 61.79 60.49 2kjb h SER 46 Cb 1.68 -0.11 0.00 0.00 0.14 0.00 0.00 62.40 64.11 2kjb h SER 46 CO -0.11 1.32 -0.16 -0.74 -1.14 0.00 0.00 176.83 175.99 2kjb h HIS 47 N -0.53 -0.42 -0.99 3.45 -0.00 0.57 -0.01 115.15 117.23 2kjb h HIS 47 Ca -0.12 -0.01 0.02 0.00 -0.00 0.00 0.00 60.37 60.26 2kjb h HIS 47 Cb 1.49 0.14 -0.05 0.00 -0.00 0.00 0.00 27.41 28.99 2kjb h HIS 47 CO 0.21 -0.12 0.65 0.37 -0.00 0.00 0.00 177.93 179.04 2kjb h GLN 48 N -0.70 1.26 0.00 5.26 4.15 -1.36 0.78 115.11 124.51 2kjb h GLN 48 Ca -0.05 -0.08 0.00 0.00 0.77 0.00 0.00 58.65 59.30 2kjb h GLN 48 Cb 0.48 -0.28 0.00 0.00 0.21 0.00 0.00 27.48 27.89 2kjb h GLN 48 CO 0.08 0.84 0.00 -0.11 -1.93 0.00 0.00 178.83 177.70 2kjb n LEU 49 N -4.42 0.00 -2.32 -2.39 7.94 -1.16 -4.92 117.00 109.72 2kjb n LEU 49 Ca 0.12 0.22 -0.05 0.00 -1.11 0.00 0.00 56.01 55.19 2kjb n LEU 49 Cb 0.05 -0.22 0.01 0.00 0.53 0.00 0.00 43.42 43.79 2kjb n LEU 49 CO 0.36 -0.06 0.01 0.59 -1.11 0.00 0.00 177.39 177.18 2kjb n ASN 50 N -1.22 -5.66 -3.51 1.96 4.13 0.27 -5.05 115.26 106.19 2kjb n ASN 50 Ca 0.12 0.36 -0.17 0.00 1.68 0.00 0.00 54.58 56.57 2kjb n ASN 50 Cb 0.15 -3.70 -0.05 0.00 -1.54 0.00 0.00 39.78 34.64 2kjb n ASN 50 CO 0.00 0.00 0.00 -0.22 0.28 0.00 0.00 177.26 177.32 2kjb s LEU 51 N -1.92 -0.59 -0.39 3.41 2.96 -0.09 -5.00 118.68 117.06 2kjb s LEU 51 Ca 0.14 0.58 -0.29 0.00 -0.22 0.00 0.00 54.13 54.35 2kjb s LEU 51 Cb -0.04 2.50 0.01 0.00 0.50 0.00 0.00 46.19 49.16 2kjb s LEU 51 CO 0.47 -0.66 1.36 -0.55 -1.32 0.00 0.00 176.35 175.65 2kjb s SER 52 N -1.44 6.45 0.00 3.68 0.15 -1.26 -4.33 113.70 116.94 2kjb s SER 52 Ca -0.09 0.90 0.07 0.00 0.70 0.00 0.00 55.95 57.53 2kjb s SER 52 Cb -0.00 -2.54 0.38 0.00 -1.71 0.00 0.00 66.02 62.15 2kjb s SER 52 CO 0.06 -1.33 1.01 0.00 1.20 0.00 0.00 173.24 174.19 2kjb n GLN 53 N 7.86 0.14 0.10 5.44 10.64 -1.26 -1.29 117.38 139.01 2kjb n GLN 53 Ca 0.16 0.14 0.02 0.00 -1.83 0.00 0.00 57.00 55.49 2kjb n GLN 53 Cb 0.48 -1.50 -0.02 0.00 -0.86 0.00 0.00 30.24 28.34 2kjb n GLN 53 CO 0.00 0.00 0.00 0.66 -1.83 0.00 0.00 177.06 175.89 2kjb h SER 54 N 0.00 0.00 0.08 2.61 4.64 -2.01 -3.37 113.55 115.50 2kjb h SER 54 Ca 0.00 0.00 -0.32 0.00 -0.47 0.00 0.00 61.79 61.00 2kjb h SER 54 Cb 0.04 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.11 2kjb h SER 54 CO 0.00 0.53 -1.71 -1.13 -0.87 0.00 0.00 176.83 173.65 2kjb h ASN 55 N 0.00 0.27 -0.73 4.97 -0.73 -1.60 -3.40 115.58 114.37 2kjb h ASN 55 Ca -0.06 -0.79 0.14 0.00 1.87 0.00 0.00 56.30 57.45 2kjb h ASN 55 Cb 1.46 -0.09 -0.14 0.00 0.27 0.00 0.00 38.32 39.83 2kjb h ASN 55 CO 0.06 1.72 -0.27 -0.37 -0.37 0.00 0.00 177.43 178.20 2kjb h VAL 56 N -0.33 0.18 -1.11 2.57 -1.51 -1.70 0.31 116.25 114.65 2kjb h VAL 56 Ca -0.39 0.00 0.40 0.00 -1.23 0.00 0.00 66.70 65.48 2kjb h VAL 56 Cb 1.76 0.18 -0.15 0.00 -2.13 0.00 0.00 31.29 30.95 2kjb h VAL 56 CO -0.02 0.00 0.66 0.77 -1.23 0.00 0.00 177.57 177.75 2kjb h SER 57 N -0.06 0.35 0.93 4.19 4.64 -1.76 2.12 113.55 123.95 2kjb h SER 57 Ca 0.32 0.20 -0.19 0.00 -0.47 0.00 0.00 61.79 61.65 2kjb h SER 57 Cb 0.56 0.18 -0.03 0.00 -0.31 0.00 0.00 62.40 62.81 2kjb h SER 57 CO -0.77 -0.27 -0.88 -0.74 -0.87 0.00 0.00 176.83 173.29 2kjb h HIS 58 N 0.12 0.00 0.44 4.77 6.17 -0.65 -3.19 115.15 122.81 2kjb h HIS 58 Ca 0.81 0.00 -0.02 0.00 0.71 0.00 0.00 60.37 61.87 2kjb h HIS 58 Cb 2.21 0.00 0.00 0.00 2.52 0.00 0.00 27.41 32.14 2kjb h HIS 58 CO -0.01 0.88 -0.21 1.96 0.71 0.00 0.00 177.93 181.26 2kjb h GLN 59 N 0.00 -0.57 -0.78 5.26 4.20 0.41 -3.15 115.11 120.47 2kjb h GLN 59 Ca -0.01 0.04 0.12 0.00 0.06 0.00 0.00 58.65 58.86 2kjb h GLN 59 Cb 1.59 0.13 -0.08 0.00 0.30 0.00 0.00 27.48 29.41 2kjb h GLN 59 CO 0.11 -0.27 0.39 -0.07 -0.67 0.00 0.00 178.83 178.32 2kjb h LEU 60 N -0.88 0.47 -0.77 1.46 3.38 -1.28 -2.47 115.31 115.21 2kjb h LEU 60 Ca -0.06 0.08 0.10 0.00 0.09 0.00 0.00 57.88 58.09 2kjb h LEU 60 Cb 0.57 0.01 -0.12 0.00 0.09 0.00 0.00 40.66 41.21 2kjb h LEU 60 CO 0.10 0.23 -0.50 0.50 0.09 0.00 0.00 178.44 178.86 2kjb h LYS 61 N 0.60 -0.13 0.01 1.13 1.63 -1.53 0.26 116.57 118.54 2kjb h LYS 61 Ca 0.41 0.01 0.00 0.00 -0.85 0.00 0.00 60.65 60.22 2kjb h LYS 61 Cb 0.53 0.03 -0.01 0.00 -0.60 0.00 0.00 32.23 32.18 2kjb h LYS 61 CO -0.33 -0.09 -0.11 1.25 -3.45 0.00 0.00 179.45 176.73 2kjb h LEU 62 N -0.14 -0.33 -0.73 5.20 5.85 -1.46 -1.41 115.31 122.30 2kjb h LEU 62 Ca 0.19 0.04 0.11 0.00 0.84 0.00 0.00 57.88 59.06 2kjb h LEU 62 Cb 0.52 0.12 -0.12 0.00 0.37 0.00 0.00 40.66 41.55 2kjb h LEU 62 CO -0.81 -0.11 -0.40 -0.07 -0.34 0.00 0.00 178.44 176.70 2kjb h LEU 63 N -0.14 -1.43 -0.03 2.25 -0.00 -1.37 -0.82 115.31 113.78 2kjb h LEU 63 Ca 0.00 0.26 0.00 0.00 -0.00 0.00 0.00 57.88 58.15 2kjb h LEU 63 Cb 0.15 0.69 -0.01 0.00 -0.00 0.00 0.00 40.66 41.49 2kjb h LEU 63 CO -0.07 -0.31 -0.05 0.50 -0.00 0.00 0.00 178.44 178.51 2kjb h LYS 64 N -0.13 -0.04 -0.61 1.13 3.64 -0.20 -2.52 116.57 117.85 2kjb h LYS 64 Ca 0.24 0.00 0.12 0.00 -1.27 0.00 0.00 60.65 59.74 2kjb h LYS 64 Cb 0.56 0.01 -0.12 0.00 -0.41 0.00 0.00 32.23 32.27 2kjb h LYS 64 CO -0.79 -0.03 -0.16 1.03 -2.27 0.00 0.00 179.45 177.23 2kjb h SER 65 N -0.05 -0.60 0.00 4.20 0.87 -0.76 0.41 113.55 117.63 2kjb h SER 65 Ca 0.01 0.18 0.00 0.00 -1.23 0.00 0.00 61.79 60.75 2kjb h SER 65 Cb 0.06 0.39 0.00 0.00 -0.44 0.00 0.00 62.40 62.41 2kjb h SER 65 CO -0.05 -0.21 0.17 0.52 -0.53 0.00 0.00 176.83 176.73 2kjb n VAL 66 N -5.42 1.22 -1.09 2.23 0.31 -0.36 -4.72 118.33 110.51 2kjb n VAL 66 Ca 0.07 0.48 -0.03 0.00 -0.01 0.00 0.00 64.34 64.85 2kjb n VAL 66 Cb 0.32 -1.48 -0.01 0.00 -0.91 0.00 0.00 33.84 31.76 2kjb n VAL 66 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 2kjb n HIS 67 N -1.30 0.00 0.00 3.52 -0.00 0.14 -4.97 115.22 112.61 2kjb n HIS 67 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 2kjb n HIS 67 Cb 0.17 -0.89 0.00 0.00 -0.00 0.00 0.00 29.99 29.27 2kjb n HIS 67 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 2kjb n LEU 68 N -0.34 2.27 -4.77 2.41 4.77 -1.10 -4.90 117.00 115.34 2kjb n LEU 68 Ca -0.03 0.01 -0.38 0.00 -0.03 0.00 0.00 56.01 55.58 2kjb n LEU 68 Cb 0.13 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.21 2kjb n LEU 68 CO 0.05 0.00 0.87 0.68 -1.33 0.00 0.00 177.39 177.65 2kjb s VAL 69 N -0.02 2.93 -0.44 4.08 -7.23 -1.25 -4.91 120.40 113.56 2kjb s VAL 69 Ca 0.00 0.73 -0.14 0.00 -1.81 0.00 0.00 61.98 60.76 2kjb s VAL 69 Cb 0.00 -3.39 0.06 0.00 0.56 0.00 0.00 36.38 33.61 2kjb s VAL 69 CO 0.00 0.02 0.33 -0.75 -0.31 0.00 0.00 175.10 174.40 2kjb s LYS 70 N -2.58 2.89 -0.02 4.82 2.20 -1.13 -4.59 119.74 121.33 2kjb s LYS 70 Ca 0.62 -1.29 -0.21 0.00 -0.36 0.00 0.00 55.97 54.74 2kjb s LYS 70 Cb -0.32 -4.00 -0.05 0.00 -1.51 0.00 0.00 37.83 31.96 2kjb s LYS 70 CO 0.39 -0.93 0.60 0.00 -0.36 0.00 0.00 175.35 175.05 2kjb s ALA 71 N 1.60 3.46 -0.05 3.13 0.00 -1.26 -2.59 121.76 126.05 2kjb s ALA 71 Ca 0.04 0.03 0.04 0.00 0.00 0.00 0.00 51.96 52.07 2kjb s ALA 71 Cb -0.23 -2.77 -0.03 0.00 0.00 0.00 0.00 23.12 20.10 2kjb s ALA 71 CO 0.06 0.11 -0.16 0.15 0.00 0.00 0.00 175.76 175.92 2kjb s LYS 72 N 0.04 2.45 -0.14 0.00 1.02 -1.20 -5.02 119.74 116.90 2kjb s LYS 72 Ca 0.32 -0.73 -0.04 0.00 0.02 0.00 0.00 55.97 55.54 2kjb s LYS 72 Cb -0.18 -2.34 0.05 0.00 -0.52 0.00 0.00 37.83 34.85 2kjb s LYS 72 CO 0.17 0.62 0.08 0.50 -0.92 0.00 0.00 175.35 175.79 2kjb s ARG 73 N -0.72 0.06 -0.51 1.68 3.52 -1.26 -2.10 118.95 119.62 2kjb s ARG 73 Ca 0.11 0.03 0.07 0.00 -0.13 0.00 0.00 55.73 55.81 2kjb s ARG 73 Cb -0.11 -1.49 0.19 0.00 -1.56 0.00 0.00 34.95 31.99 2kjb s ARG 73 CO 0.00 -0.58 0.72 1.14 -0.81 0.00 0.00 175.30 175.78 2kjb s GLN 74 N 2.13 1.05 0.00 5.12 -2.07 -1.26 -4.99 119.66 119.64 2kjb s GLN 74 Ca 0.03 -0.98 0.00 0.00 -1.82 0.00 0.00 55.36 52.58 2kjb s GLN 74 Cb -0.15 -0.03 0.00 0.00 -1.09 0.00 0.00 33.01 31.74 2kjb s GLN 74 CO -0.07 -1.31 0.00 0.41 -1.32 0.00 0.00 175.29 172.99 2kjb n GLY 75 N 3.09 1.09 0.99 2.60 0.00 -1.26 -4.99 105.19 106.71 2kjb n GLY 75 Ca 0.17 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 46.13 2kjb n GLY 75 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 2kjb n GLN 76 N 0.00 0.00 0.00 1.61 0.00 -1.26 -5.15 117.38 112.58 2kjb n GLN 76 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.00 2kjb n GLN 76 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.24 2kjb n GLN 76 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.06 177.49 2kjb n SER 77 N -1.77 -0.82 -3.53 1.69 7.64 -1.26 -5.06 113.62 110.51 2kjb n SER 77 Ca 0.00 -0.33 -0.24 0.00 1.01 0.00 0.00 58.87 59.31 2kjb n SER 77 Cb 0.00 0.00 -0.14 0.00 -1.01 0.00 0.00 64.21 63.06 2kjb n SER 77 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kjb s MET 78 N -2.23 0.17 -0.47 1.43 0.23 -1.26 -4.29 119.30 112.88 2kjb s MET 78 Ca 0.00 -0.15 -0.26 0.00 -1.03 0.00 0.00 55.69 54.25 2kjb s MET 78 Cb 0.00 -1.30 0.03 0.00 -1.53 0.00 0.00 34.83 32.03 2kjb s MET 78 CO 0.00 -0.83 0.97 0.42 -2.03 0.00 0.00 175.02 173.55 2kjb s ILE 79 N 2.21 4.41 0.33 3.16 1.01 -0.89 -4.80 121.20 126.62 2kjb s ILE 79 Ca 0.06 0.79 -0.27 0.00 0.00 0.00 0.00 60.65 61.24 2kjb s ILE 79 Cb -0.16 -4.48 -0.09 0.00 0.01 0.00 0.00 42.46 37.74 2kjb s ILE 79 CO -0.22 -0.90 1.04 -0.31 0.00 0.00 0.00 174.94 174.56 2kjb s TYR 80 N 3.92 3.51 -0.17 3.97 1.51 -1.26 -3.22 117.35 125.60 2kjb s TYR 80 Ca 0.39 1.71 -0.17 0.00 -1.01 0.00 0.00 57.07 57.98 2kjb s TYR 80 Cb -0.10 -3.15 0.05 0.00 -0.11 0.00 0.00 41.96 38.65 2kjb s TYR 80 CO 0.27 -0.39 0.49 -1.12 -1.11 0.00 0.00 175.55 173.69 2kjb s SER 81 N -1.28 -0.50 1.06 2.29 0.01 -1.07 -4.83 113.70 109.39 2kjb s SER 81 Ca 0.50 0.95 -0.15 0.00 1.31 0.00 0.00 55.95 58.56 2kjb s SER 81 Cb -0.26 0.96 0.21 0.00 0.21 0.00 0.00 66.02 67.15 2kjb s SER 81 CO 0.33 -0.19 1.06 0.18 0.41 0.00 0.00 173.24 175.02 2kjb n LEU 82 N 2.70 0.00 0.00 2.44 7.99 -1.26 -2.86 117.00 126.01 2kjb n LEU 82 Ca -0.14 -1.15 0.00 0.00 -0.01 0.00 0.00 56.01 54.71 2kjb n LEU 82 Cb 0.57 -0.85 0.00 0.00 -0.11 0.00 0.00 43.42 43.02 2kjb n LEU 82 CO 0.11 -1.51 0.00 0.47 -1.51 0.00 0.00 177.39 174.95 2kjb n ASP 83 N -3.98 0.00 -4.56 -1.43 8.00 -1.26 -4.86 116.55 108.45 2kjb n ASP 83 Ca 0.14 0.00 -0.41 0.00 0.71 0.00 0.00 54.79 55.23 2kjb n ASP 83 Cb 0.49 0.00 -0.03 0.00 -0.02 0.00 0.00 41.12 41.56 2kjb n ASP 83 CO 0.00 0.00 0.00 -1.81 -0.39 0.00 0.00 177.20 175.00 2kjb s ASP 84 N -0.98 6.43 0.34 -2.24 1.01 -1.26 -4.83 116.67 115.14 2kjb s ASP 84 Ca 0.00 -1.31 0.03 0.00 0.71 0.00 0.00 52.55 51.99 2kjb s ASP 84 Cb 0.00 -2.57 0.64 0.00 1.01 0.00 0.00 42.92 42.01 2kjb s ASP 84 CO 0.00 -1.58 1.94 0.40 0.21 0.00 0.00 175.17 176.14 2kjb h ILE 85 N 6.72 1.05 0.09 0.77 2.04 -2.00 -2.91 117.51 123.26 2kjb h ILE 85 Ca 0.14 -0.30 0.01 0.00 1.00 0.00 0.00 64.86 65.70 2kjb h ILE 85 Cb 1.02 0.09 -0.03 0.00 -0.74 0.00 0.00 36.82 37.16 2kjb h ILE 85 CO 1.41 0.16 -0.30 0.45 0.00 0.00 0.00 178.15 179.87 2kjb h HIS 86 N 0.88 -0.87 -0.76 1.37 3.86 -2.00 -2.02 115.15 115.61 2kjb h HIS 86 Ca 0.34 0.02 0.17 0.00 -1.16 0.00 0.00 60.37 59.74 2kjb h HIS 86 Cb 0.21 0.37 -0.13 0.00 1.06 0.00 0.00 27.41 28.92 2kjb h HIS 86 CO -0.00 -0.34 -0.03 0.28 0.86 0.00 0.00 177.93 178.69 2kjb h VAL 87 N -0.44 0.32 -0.46 2.45 2.07 -1.94 0.60 116.25 118.84 2kjb h VAL 87 Ca -0.01 -0.03 0.09 0.00 0.82 0.00 0.00 66.70 67.58 2kjb h VAL 87 Cb 0.44 0.23 -0.09 0.00 -1.52 0.00 0.00 31.29 30.35 2kjb h VAL 87 CO -0.15 0.01 -0.18 0.00 0.02 0.00 0.00 177.57 177.27 2kjb h ALA 88 N 1.72 0.18 -0.36 1.67 0.00 -1.27 -2.03 119.26 119.18 2kjb h ALA 88 Ca 0.41 0.17 -0.10 0.00 0.00 0.00 0.00 54.91 55.39 2kjb h ALA 88 Cb 0.70 0.47 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 2kjb h ALA 88 CO -0.69 -0.52 -0.15 1.15 0.00 0.00 0.00 179.25 179.05 2kjb h THR 89 N -0.08 1.28 -1.00 0.00 2.02 -0.29 -3.14 112.91 111.70 2kjb h THR 89 Ca 0.22 -1.25 0.38 0.00 0.77 0.00 0.00 66.41 66.53 2kjb h THR 89 Cb 0.42 1.33 -0.17 0.00 -1.74 0.00 0.00 68.15 67.99 2kjb h THR 89 CO -0.52 0.41 0.50 0.24 0.37 0.00 0.00 175.52 176.53 2kjb h MET 90 N 0.53 0.09 0.16 6.66 2.86 -0.22 0.72 114.93 125.72 2kjb h MET 90 Ca 0.08 -0.01 -0.30 0.00 -2.06 0.00 0.00 59.70 57.42 2kjb h MET 90 Cb 0.68 -0.02 0.03 0.00 0.06 0.00 0.00 31.60 32.34 2kjb h MET 90 CO 0.05 0.06 -1.30 -0.07 1.06 0.00 0.00 176.91 176.71 2kjb h LEU 91 N 0.09 0.76 0.00 1.22 4.07 -1.53 -3.04 115.31 116.88 2kjb h LEU 91 Ca 0.79 -0.75 0.00 0.00 0.08 0.00 0.00 57.88 58.01 2kjb h LEU 91 Cb 2.00 -0.24 0.00 0.00 1.08 0.00 0.00 40.66 43.50 2kjb h LEU 91 CO -0.73 1.56 0.00 1.17 -1.08 0.00 0.00 178.44 179.36 2kjb n LYS 92 N -3.72 0.00 0.20 1.13 4.81 0.24 0.63 118.16 121.47 2kjb n LYS 92 Ca -0.13 0.61 0.10 0.00 -0.87 0.00 0.00 58.31 58.01 2kjb n LYS 92 Cb 1.02 -1.42 0.64 0.00 0.02 0.00 0.00 35.03 35.29 2kjb n LYS 92 CO 0.00 0.00 0.00 0.37 1.17 0.00 0.00 177.40 178.94 2kjb h GLN 93 N 0.00 0.03 -0.07 1.64 5.75 -1.58 -1.43 115.11 119.45 2kjb h GLN 93 Ca 0.00 -0.00 -0.06 0.00 -0.15 0.00 0.00 58.65 58.44 2kjb h GLN 93 Cb 0.00 -0.01 0.00 0.00 1.07 0.00 0.00 27.48 28.55 2kjb h GLN 93 CO 0.00 0.02 -0.18 0.00 -2.65 0.00 0.00 178.83 176.02 2kjb h ALA 94 N 1.94 0.11 0.00 3.38 0.00 -1.36 -2.87 119.26 120.46 2kjb h ALA 94 Ca 0.05 -0.37 0.00 0.00 0.00 0.00 0.00 54.91 54.59 2kjb h ALA 94 Cb 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.95 2kjb h ALA 94 CO -0.00 0.05 0.00 -0.89 0.00 0.00 0.00 179.25 178.41 2kjb n ILE 95 N -4.57 0.62 0.09 0.00 5.41 0.21 -2.94 119.36 118.16 2kjb n ILE 95 Ca -0.08 0.09 -0.19 0.00 1.00 0.00 0.00 62.75 63.57 2kjb n ILE 95 Cb 0.41 -0.82 -0.15 0.00 -0.71 0.00 0.00 39.64 38.37 2kjb n ILE 95 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 176.55 177.00 2kjb h HIS 96 N 0.00 0.58 0.00 1.39 3.86 -1.20 -3.25 115.15 116.53 2kjb h HIS 96 Ca 0.00 -0.43 0.00 0.00 -1.16 0.00 0.00 60.37 58.78 2kjb h HIS 96 Cb 0.42 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 28.87 2kjb h HIS 96 CO 0.00 1.43 0.01 1.58 0.86 0.00 0.00 177.93 181.81 2kjb n HIS 97 N -3.53 0.00 0.63 2.45 -0.00 -1.09 -0.76 115.22 112.92 2kjb n HIS 97 Ca -0.16 0.00 0.12 0.00 -0.00 0.00 0.00 57.72 57.68 2kjb n HIS 97 Cb 1.05 -0.13 0.46 0.00 -0.00 0.00 0.00 29.99 31.38 2kjb n HIS 97 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 2kjb n ALA 98 N -1.09 2.05 -1.68 1.57 0.00 -1.23 -4.82 120.51 115.30 2kjb n ALA 98 Ca 0.00 -0.02 -0.51 0.00 0.00 0.00 0.00 53.44 52.91 2kjb n ALA 98 Cb 0.01 -1.42 -0.06 0.00 0.00 0.00 0.00 19.45 17.99 2kjb n ALA 98 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 2kjb n ASN 99 N -1.98 2.91 -4.72 0.00 5.03 0.06 -4.90 115.26 111.66 2kjb n ASN 99 Ca 0.05 1.03 -0.37 0.00 0.87 0.00 0.00 54.58 56.16 2kjb n ASN 99 Cb 0.32 -1.28 0.07 0.00 -1.02 0.00 0.00 39.78 37.87 2kjb n ASN 99 CO 0.00 0.00 0.00 1.41 -1.83 0.00 0.00 177.26 176.84 2kjb n HIS 100 N 5.54 1.89 0.18 3.10 8.25 -1.26 -4.91 115.22 128.00 2kjb n HIS 100 Ca 0.23 0.42 0.06 0.00 -0.26 0.00 0.00 57.72 58.17 2kjb n HIS 100 Cb 0.23 -2.26 0.24 0.00 1.12 0.00 0.00 29.99 29.32 2kjb n HIS 100 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 2kjb h PRO 101 N 0.54 0.00 -4.31 -0.41 0.13 -1.97 -3.49 132.00 122.48 2kjb h PRO 101 Ca -0.51 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.62 2kjb h PRO 101 Cb 1.34 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.47 2kjb h PRO 101 CO 0.53 0.37 -1.00 1.17 -0.23 0.00 0.00 178.00 178.84 2kjb n LYS 102 N -3.36 -5.51 0.00 0.86 4.81 -1.26 -5.33 118.16 108.38 2kjb n LYS 102 Ca 0.01 3.96 0.03 0.00 -0.87 0.00 0.00 58.31 61.44 2kjb n LYS 102 Cb 0.58 -4.35 0.18 0.00 0.02 0.00 0.00 35.03 31.45 2kjb n LYS 102 CO 0.00 0.00 0.00 -1.91 1.17 0.00 0.00 177.40 176.66