#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 0.03 5.53 -2.24 -1.26 -4.88 114.28 111.47 2kjb n THR 10 Ca 0.00 0.00 -0.09 0.00 -2.27 0.00 0.00 64.05 61.69 2kjb n THR 10 Cb 0.00 0.66 0.05 0.00 -2.10 0.00 0.00 70.33 68.94 2kjb n THR 10 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 2kjb h ASP 11 N 0.00 0.53 -0.36 3.42 1.82 -2.06 -2.34 116.42 117.43 2kjb h ASP 11 Ca 0.00 -0.31 -0.12 0.00 -0.39 0.00 0.00 57.03 56.21 2kjb h ASP 11 Cb 0.99 -0.16 -0.01 0.00 0.68 0.00 0.00 39.33 40.84 2kjb h ASP 11 CO 0.00 1.03 -0.23 0.71 -1.61 0.00 0.00 179.24 179.15 2kjb h THR 12 N 0.34 1.29 -0.12 2.25 1.35 -2.01 -3.12 112.91 112.88 2kjb h THR 12 Ca -0.01 -1.37 -0.01 0.00 -0.55 0.00 0.00 66.41 64.47 2kjb h THR 12 Cb 1.19 1.39 -0.01 0.00 -1.73 0.00 0.00 68.15 68.99 2kjb h THR 12 CO 0.11 0.45 0.05 0.25 -0.25 0.00 0.00 175.52 176.13 2kjb h LEU 13 N 0.58 0.18 -1.70 3.87 6.46 -1.90 -1.93 115.31 120.86 2kjb h LEU 13 Ca 0.07 -0.18 0.18 0.00 -0.12 0.00 0.00 57.88 57.84 2kjb h LEU 13 Cb 0.78 -0.05 -0.03 0.00 -0.73 0.00 0.00 40.66 40.64 2kjb h LEU 13 CO 0.06 0.31 0.70 -0.33 -0.62 0.00 0.00 178.44 178.56 2kjb h GLU 14 N 0.03 0.00 -0.21 1.25 5.08 -1.41 0.34 114.58 119.66 2kjb h GLU 14 Ca 0.04 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.34 2kjb h GLU 14 Cb 0.19 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 2kjb h GLU 14 CO -0.00 0.00 -0.12 -0.09 -1.00 0.00 0.00 179.01 177.79 2kjb h ARG 15 N 0.00 0.46 0.00 2.33 2.43 -1.28 -2.71 114.38 115.61 2kjb h ARG 15 Ca 0.30 -0.21 0.00 0.00 -0.81 0.00 0.00 59.98 59.26 2kjb h ARG 15 Cb 1.71 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 31.25 2kjb h ARG 15 CO -0.00 0.76 0.00 0.28 -1.51 0.00 0.00 179.97 179.49 2kjb h VAL 16 N 0.16 0.00 0.00 0.20 2.07 -0.33 0.70 116.25 119.04 2kjb h VAL 16 Ca 0.05 -0.09 -0.17 0.00 0.82 0.00 0.00 66.70 67.31 2kjb h VAL 16 Cb 0.63 0.99 -0.02 0.00 -1.52 0.00 0.00 31.29 31.37 2kjb h VAL 16 CO 0.04 0.00 -0.81 0.71 0.02 0.00 0.00 177.57 177.52 2kjb h THR 17 N 0.00 1.42 0.00 2.57 1.35 -1.33 -3.15 112.91 113.77 2kjb h THR 17 Ca 0.00 -2.96 -0.09 0.00 -0.55 0.00 0.00 66.41 62.82 2kjb h THR 17 Cb 0.09 2.67 -0.01 0.00 -1.73 0.00 0.00 68.15 69.17 2kjb h THR 17 CO 0.00 0.80 -0.41 -0.08 -0.25 0.00 0.00 175.52 175.58 2kjb h GLU 18 N 0.00 0.00 0.19 4.72 4.81 -0.71 -1.34 114.58 122.25 2kjb h GLU 18 Ca -0.01 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.21 2kjb h GLU 18 Cb 1.60 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.99 2kjb h GLU 18 CO 0.11 0.41 -0.09 0.82 -0.73 0.00 0.00 179.01 179.52 2kjb h ILE 19 N 0.00 0.00 -0.85 2.32 2.04 -1.49 -2.35 117.51 117.18 2kjb h ILE 19 Ca -0.00 -0.10 0.15 0.00 1.00 0.00 0.00 64.86 65.91 2kjb h ILE 19 Cb 0.73 0.00 -0.10 0.00 -0.74 0.00 0.00 36.82 36.71 2kjb h ILE 19 CO 0.05 0.00 0.43 -0.26 0.00 0.00 0.00 178.15 178.38 2kjb h PHE 20 N -0.35 0.76 0.00 1.37 0.04 -1.61 0.67 116.94 117.82 2kjb h PHE 20 Ca -0.03 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.78 2kjb h PHE 20 Cb 0.19 -0.21 0.00 0.00 2.20 0.00 0.00 35.95 38.14 2kjb h PHE 20 CO 0.11 0.16 0.00 1.17 -0.60 0.00 0.00 178.31 179.15 2kjb n LYS 21 N -4.88 0.11 0.03 1.51 4.81 -0.51 -2.62 118.16 116.62 2kjb n LYS 21 Ca 0.17 0.50 -0.13 0.00 -0.87 0.00 0.00 58.31 57.99 2kjb n LYS 21 Cb 0.45 -1.80 -0.08 0.00 0.02 0.00 0.00 35.03 33.62 2kjb n LYS 21 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2kjb h ALA 22 N 2.14 -0.04 -1.74 3.14 0.00 0.94 -3.44 119.26 120.26 2kjb h ALA 22 Ca 0.00 -0.10 -0.44 0.00 0.00 0.00 0.00 54.91 54.37 2kjb h ALA 22 Cb 0.14 0.01 0.23 0.00 0.00 0.00 0.00 17.79 18.18 2kjb h ALA 22 CO 0.00 -0.43 -0.89 1.28 0.00 0.00 0.00 179.25 179.21 2kjb n LEU 23 N -5.02 -2.25 0.00 0.00 4.32 -1.08 -4.98 117.00 108.00 2kjb n LEU 23 Ca -0.08 -0.17 0.00 0.00 -0.02 0.00 0.00 56.01 55.74 2kjb n LEU 23 Cb 0.13 -0.99 0.00 0.00 -1.62 0.00 0.00 43.42 40.93 2kjb n LEU 23 CO 0.33 -3.14 0.00 0.61 -1.22 0.00 0.00 177.39 173.97 2kjb n GLY 24 N 1.89 -0.35 3.71 -0.72 0.00 -1.26 -5.09 105.19 103.37 2kjb n GLY 24 Ca 0.01 0.51 -0.42 0.00 0.00 0.00 0.00 46.02 46.12 2kjb n GLY 24 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kjb s ASP 25 N 2.00 7.31 0.23 1.61 1.01 -1.26 -4.94 116.67 122.63 2kjb s ASP 25 Ca 0.00 1.69 -0.15 0.00 0.71 0.00 0.00 52.55 54.81 2kjb s ASP 25 Cb 0.00 -2.57 0.28 0.00 1.01 0.00 0.00 42.92 41.64 2kjb s ASP 25 CO 0.00 -0.32 1.58 1.88 0.21 0.00 0.00 175.17 178.52 2kjb h TYR 26 N 6.86 -0.73 0.00 4.23 0.05 -2.04 0.97 116.97 126.32 2kjb h TYR 26 Ca -0.39 0.08 0.00 0.00 0.05 0.00 0.00 58.73 58.47 2kjb h TYR 26 Cb 1.21 0.44 0.00 0.00 1.01 0.00 0.00 36.73 39.39 2kjb h TYR 26 CO 0.68 -0.38 0.35 0.27 -1.05 0.00 0.00 178.16 178.04 2kjb n ASN 27 N -5.50 0.09 -0.34 3.88 0.23 -1.26 -0.62 115.26 111.73 2kjb n ASN 27 Ca 0.10 0.30 -0.03 0.00 -0.53 0.00 0.00 54.58 54.41 2kjb n ASN 27 Cb 0.40 -0.25 0.09 0.00 -2.08 0.00 0.00 39.78 37.94 2kjb n ASN 27 CO 0.00 0.00 0.00 -0.09 -0.93 0.00 0.00 177.26 176.24 2kjb h ARG 28 N 0.00 1.27 0.12 -3.83 2.43 0.62 -1.93 114.38 113.06 2kjb h ARG 28 Ca 0.00 -0.13 -0.23 0.00 -0.81 0.00 0.00 59.98 58.81 2kjb h ARG 28 Cb 0.70 -0.26 0.02 0.00 -0.42 0.00 0.00 29.97 30.02 2kjb h ARG 28 CO 0.00 0.90 -0.96 0.82 -1.51 0.00 0.00 179.97 179.23 2kjb h ILE 29 N 1.28 1.41 0.01 1.20 2.04 -1.05 -2.99 117.51 119.41 2kjb h ILE 29 Ca 0.33 -2.44 0.03 0.00 1.00 0.00 0.00 64.86 63.78 2kjb h ILE 29 Cb -0.02 2.93 -0.05 0.00 -0.74 0.00 0.00 36.82 38.94 2kjb h ILE 29 CO -0.06 0.71 -0.31 0.03 0.00 0.00 0.00 178.15 178.53 2kjb h ARG 30 N -0.09 -0.45 -0.68 2.37 3.08 -1.60 0.20 114.38 117.21 2kjb h ARG 30 Ca -0.15 0.03 -0.03 0.00 0.07 0.00 0.00 59.98 59.90 2kjb h ARG 30 Cb 1.70 0.10 -0.03 0.00 0.08 0.00 0.00 29.97 31.82 2kjb h ARG 30 CO 0.18 -0.30 0.32 0.97 -1.07 0.00 0.00 179.97 180.08 2kjb h ILE 31 N -0.46 1.22 0.00 2.04 2.10 -1.49 -0.63 117.51 120.30 2kjb h ILE 31 Ca 0.06 -0.63 0.00 0.00 1.08 0.00 0.00 64.86 65.37 2kjb h ILE 31 Cb 0.55 0.35 0.00 0.00 -1.09 0.00 0.00 36.82 36.63 2kjb h ILE 31 CO -0.26 0.27 0.00 0.23 -1.08 0.00 0.00 178.15 177.31 2kjb n MET 32 N -4.33 0.19 0.11 2.19 2.81 -0.78 -2.69 117.12 114.62 2kjb n MET 32 Ca 0.06 0.45 -0.05 0.00 -1.81 0.00 0.00 57.70 56.36 2kjb n MET 32 Cb 0.14 -1.89 -0.02 0.00 -0.71 0.00 0.00 33.22 30.74 2kjb n MET 32 CO 0.00 0.00 0.00 1.49 1.51 0.00 0.00 175.97 178.97 2kjb h GLU 33 N 0.00 -0.30 -0.76 0.03 4.81 0.66 -1.56 114.58 117.46 2kjb h GLU 33 Ca 0.00 0.02 0.18 0.00 -0.13 0.00 0.00 59.36 59.43 2kjb h GLU 33 Cb 0.32 0.07 -0.04 0.00 0.63 0.00 0.00 28.75 29.73 2kjb h GLU 33 CO 0.00 -0.20 0.52 1.25 -0.73 0.00 0.00 179.01 179.85 2kjb h LEU 34 N -0.68 0.24 0.12 1.64 5.85 -1.55 -0.77 115.31 120.16 2kjb h LEU 34 Ca -0.03 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.70 2kjb h LEU 34 Cb 0.24 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 41.25 2kjb h LEU 34 CO 0.05 0.11 -0.06 0.25 -0.34 0.00 0.00 178.44 178.46 2kjb h LEU 35 N 0.25 -0.14 -1.87 2.25 6.46 -1.55 -0.41 115.31 120.30 2kjb h LEU 35 Ca 0.37 0.00 0.11 0.00 -0.12 0.00 0.00 57.88 58.25 2kjb h LEU 35 Cb 1.10 0.03 -0.01 0.00 -0.73 0.00 0.00 40.66 41.05 2kjb h LEU 35 CO -0.09 -0.05 0.49 0.28 -0.62 0.00 0.00 178.44 178.46 2kjb h SER 36 N -0.26 0.00 1.26 1.25 0.02 -1.07 0.88 113.55 115.63 2kjb h SER 36 Ca -0.02 0.00 -0.08 0.00 -0.84 0.00 0.00 61.79 60.86 2kjb h SER 36 Cb 0.12 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.65 2kjb h SER 36 CO 0.03 0.00 -0.77 0.58 -1.14 0.00 0.00 176.83 175.52 2kjb h VAL 37 N 0.00 0.38 -1.50 2.27 2.07 -1.13 -3.47 116.25 114.87 2kjb h VAL 37 Ca 0.18 -1.62 0.11 0.00 0.82 0.00 0.00 66.70 66.19 2kjb h VAL 37 Cb 1.16 2.01 -0.27 0.00 -1.52 0.00 0.00 31.29 32.66 2kjb h VAL 37 CO -0.00 0.22 0.44 -0.55 0.02 0.00 0.00 177.57 177.69 2kjb s SER 38 N -5.96 -0.45 0.44 0.57 0.15 0.31 -5.06 113.70 103.69 2kjb s SER 38 Ca 0.02 0.76 -0.17 0.00 0.70 0.00 0.00 55.95 57.25 2kjb s SER 38 Cb 0.08 1.09 -0.09 0.00 -1.71 0.00 0.00 66.02 65.39 2kjb s SER 38 CO 0.76 -0.12 0.90 -1.61 1.20 0.00 0.00 173.24 174.37 2kjb s GLU 39 N 1.07 4.03 0.27 5.44 2.02 -1.23 -3.92 118.70 126.39 2kjb s GLU 39 Ca -0.06 0.90 -0.13 0.00 0.02 0.00 0.00 54.97 55.69 2kjb s GLU 39 Cb -0.04 -2.24 0.05 0.00 0.10 0.00 0.00 34.13 32.01 2kjb s GLU 39 CO -0.13 -0.08 0.68 0.00 0.02 0.00 0.00 175.26 175.75 2kjb n ALA 40 N -1.00 -1.60 -1.08 5.21 0.00 -1.26 -5.09 120.51 115.68 2kjb n ALA 40 Ca 0.06 -0.96 -0.30 0.00 0.00 0.00 0.00 53.44 52.23 2kjb n ALA 40 Cb 0.54 0.71 0.13 0.00 0.00 0.00 0.00 19.45 20.83 2kjb n ALA 40 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2kjb s SER 41 N -2.72 3.65 0.11 0.00 1.04 -1.26 -4.72 113.70 109.80 2kjb s SER 41 Ca 0.14 1.79 -0.15 0.00 0.48 0.00 0.00 55.95 58.22 2kjb s SER 41 Cb -0.03 -2.42 -0.07 0.00 0.10 0.00 0.00 66.02 63.60 2kjb s SER 41 CO 0.08 -2.57 1.46 1.62 0.98 0.00 0.00 173.24 174.81 2kjb h VAL 42 N -1.50 1.29 0.00 5.02 3.04 -1.97 -3.30 116.25 118.83 2kjb h VAL 42 Ca -0.46 -1.33 -0.04 0.00 -1.01 0.00 0.00 66.70 63.86 2kjb h VAL 42 Cb 1.26 1.45 -0.01 0.00 -2.01 0.00 0.00 31.29 31.99 2kjb h VAL 42 CO 0.50 0.43 -0.36 1.23 -1.01 0.00 0.00 177.57 178.36 2kjb h GLY 43 N 0.47 0.00 -1.00 3.17 0.00 -2.00 -3.38 103.07 100.33 2kjb h GLY 43 Ca 0.07 0.00 0.35 0.00 0.00 0.00 0.00 47.33 47.75 2kjb h GLY 43 CO 0.06 0.00 0.31 0.45 0.00 0.00 0.00 176.54 177.35 2kjb h HIS 44 N -1.00 0.43 0.00 5.60 -0.00 -1.98 1.34 115.15 119.54 2kjb h HIS 44 Ca -0.06 0.05 -0.02 0.00 -0.00 0.00 0.00 60.37 60.35 2kjb h HIS 44 Cb 0.54 -0.02 -0.00 0.00 -0.00 0.00 0.00 27.41 27.93 2kjb h HIS 44 CO -0.00 -0.46 -0.08 -0.84 -0.00 0.00 0.00 177.93 176.54 2kjb h ILE 45 N 0.00 0.93 -0.14 2.45 3.07 -1.74 -2.48 117.51 119.59 2kjb h ILE 45 Ca 0.74 -0.27 -0.07 0.00 1.55 0.00 0.00 64.86 66.81 2kjb h ILE 45 Cb 1.80 1.15 -0.00 0.00 -0.27 0.00 0.00 36.82 39.50 2kjb h ILE 45 CO -0.85 0.08 -0.17 0.77 -1.05 0.00 0.00 178.15 176.93 2kjb h SER 46 N 0.00 0.40 0.16 2.16 4.64 0.16 -2.11 113.55 118.96 2kjb h SER 46 Ca -0.00 -0.50 -0.01 0.00 -0.47 0.00 0.00 61.79 60.81 2kjb h SER 46 Cb 0.15 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 62.13 2kjb h SER 46 CO 0.01 0.82 -0.08 -0.74 -0.87 0.00 0.00 176.83 175.97 2kjb h HIS 47 N -0.02 -0.20 -0.11 4.77 -0.00 -1.39 -1.99 115.15 116.21 2kjb h HIS 47 Ca 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.37 2kjb h HIS 47 Cb 0.72 0.07 -0.01 0.00 -0.00 0.00 0.00 27.41 28.19 2kjb h HIS 47 CO 0.09 0.17 0.01 0.37 -0.00 0.00 0.00 177.93 178.57 2kjb h GLN 48 N -0.62 0.15 -0.00 5.26 5.75 -1.57 -0.57 115.11 123.52 2kjb h GLN 48 Ca -0.02 -0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.46 2kjb h GLN 48 Cb 0.46 -0.03 0.00 0.00 1.07 0.00 0.00 27.48 28.98 2kjb h GLN 48 CO 0.04 0.16 -0.09 -0.11 -2.65 0.00 0.00 178.83 176.18 2kjb n LEU 49 N -4.46 0.10 -2.87 -2.39 7.94 -0.79 -4.97 117.00 109.57 2kjb n LEU 49 Ca -0.01 0.39 -0.01 0.00 -1.11 0.00 0.00 56.01 55.26 2kjb n LEU 49 Cb 0.13 -0.44 0.00 0.00 0.53 0.00 0.00 43.42 43.65 2kjb n LEU 49 CO 0.35 0.02 0.26 -3.20 -1.11 0.00 0.00 177.39 173.72 2kjb n ASN 50 N -1.47 -7.24 -3.53 1.96 2.85 -0.22 -5.05 115.26 102.55 2kjb n ASN 50 Ca 0.07 0.04 -0.12 0.00 -0.11 0.00 0.00 54.58 54.47 2kjb n ASN 50 Cb 0.33 -4.89 -0.04 0.00 1.24 0.00 0.00 39.78 36.42 2kjb n ASN 50 CO 0.00 0.00 0.00 -0.22 -2.11 0.00 0.00 177.26 174.93 2kjb s LEU 51 N -3.54 -0.10 -0.34 1.20 2.96 -0.81 -5.05 118.68 113.00 2kjb s LEU 51 Ca 0.04 -0.10 -0.29 0.00 -0.22 0.00 0.00 54.13 53.56 2kjb s LEU 51 Cb -0.01 2.22 0.02 0.00 0.50 0.00 0.00 46.19 48.91 2kjb s LEU 51 CO 0.68 -0.88 1.07 -0.44 -1.32 0.00 0.00 176.35 175.45 2kjb s SER 52 N -2.66 6.87 0.17 3.68 0.01 -1.26 -4.57 113.70 115.94 2kjb s SER 52 Ca 0.01 0.94 -0.15 0.00 1.31 0.00 0.00 55.95 58.06 2kjb s SER 52 Cb 0.00 -2.54 0.07 0.00 0.21 0.00 0.00 66.02 63.77 2kjb s SER 52 CO -0.11 -0.93 1.80 0.06 0.41 0.00 0.00 173.24 174.47 2kjb h GLN 53 N 8.28 0.48 -1.24 12.44 3.07 -1.97 -2.25 115.11 133.92 2kjb h GLN 53 Ca -0.21 -0.03 0.45 0.00 0.09 0.00 0.00 58.65 58.95 2kjb h GLN 53 Cb 1.06 -0.11 -0.15 0.00 0.08 0.00 0.00 27.48 28.36 2kjb h GLN 53 CO 1.04 0.32 0.77 0.43 0.09 0.00 0.00 178.83 181.48 2kjb n SER 54 N -4.86 0.25 0.12 0.06 7.64 -1.26 0.19 113.62 115.75 2kjb n SER 54 Ca 0.02 1.43 -0.22 0.00 1.01 0.00 0.00 58.87 61.12 2kjb n SER 54 Cb 0.08 -0.70 -0.15 0.00 -1.01 0.00 0.00 64.21 62.43 2kjb n SER 54 CO 0.00 0.00 0.00 -1.13 -3.01 0.00 0.00 175.04 170.90 2kjb h ASN 55 N 0.00 0.66 0.00 6.43 -0.73 -1.83 -3.29 115.58 116.82 2kjb h ASN 55 Ca 0.85 -0.77 0.00 0.00 1.87 0.00 0.00 56.30 58.25 2kjb h ASN 55 Cb 2.60 -0.21 0.00 0.00 0.27 0.00 0.00 38.32 40.98 2kjb h ASN 55 CO -0.54 1.61 0.00 0.52 -0.37 0.00 0.00 177.43 178.65 2kjb n VAL 56 N -3.62 0.00 -0.34 2.57 0.31 0.50 0.13 118.33 117.88 2kjb n VAL 56 Ca -0.16 1.38 0.29 0.00 -0.01 0.00 0.00 64.34 65.83 2kjb n VAL 56 Cb 1.08 -2.19 0.54 0.00 -0.91 0.00 0.00 33.84 32.36 2kjb n VAL 56 CO 0.00 0.00 0.00 0.77 -1.32 0.00 0.00 176.83 176.28 2kjb h SER 57 N 0.00 0.41 1.07 4.52 4.64 -1.58 2.04 113.55 124.64 2kjb h SER 57 Ca 0.00 0.21 -0.11 0.00 -0.47 0.00 0.00 61.79 61.42 2kjb h SER 57 Cb 0.00 0.19 -0.02 0.00 -0.31 0.00 0.00 62.40 62.26 2kjb h SER 57 CO 0.00 -0.26 -0.51 -0.74 -0.87 0.00 0.00 176.83 174.45 2kjb h HIS 58 N 0.17 0.00 0.01 4.77 -0.00 -1.50 -3.10 115.15 115.51 2kjb h HIS 58 Ca 0.79 0.00 -0.00 0.00 -0.00 0.00 0.00 60.37 61.16 2kjb h HIS 58 Cb 2.01 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 29.42 2kjb h HIS 58 CO -0.01 0.51 -0.00 0.37 -0.00 0.00 0.00 177.93 178.80 2kjb h GLN 59 N 0.00 -0.01 -0.87 5.26 4.15 1.15 -3.24 115.11 121.56 2kjb h GLN 59 Ca -0.01 0.00 0.05 0.00 0.77 0.00 0.00 58.65 59.46 2kjb h GLN 59 Cb 1.18 0.00 -0.05 0.00 0.21 0.00 0.00 27.48 28.82 2kjb h GLN 59 CO 0.07 0.58 0.57 -0.07 -1.93 0.00 0.00 178.83 178.04 2kjb h LEU 60 N -0.61 0.90 -0.81 -2.39 3.38 -1.25 -2.26 115.31 112.27 2kjb h LEU 60 Ca -0.00 -0.00 0.20 0.00 0.09 0.00 0.00 57.88 58.16 2kjb h LEU 60 Cb 0.59 -0.20 -0.13 0.00 0.09 0.00 0.00 40.66 41.01 2kjb h LEU 60 CO 0.00 0.60 0.11 0.50 0.09 0.00 0.00 178.44 179.75 2kjb h LYS 61 N 1.04 0.16 0.25 1.13 3.64 -1.56 0.15 116.57 121.38 2kjb h LYS 61 Ca 0.36 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.71 2kjb h LYS 61 Cb 0.10 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 31.89 2kjb h LYS 61 CO -0.12 0.10 -0.12 1.25 -2.27 0.00 0.00 179.45 178.30 2kjb h LEU 62 N 0.16 -0.28 -0.89 5.20 6.46 -1.49 -3.14 115.31 121.33 2kjb h LEU 62 Ca 0.47 0.01 0.16 0.00 -0.12 0.00 0.00 57.88 58.40 2kjb h LEU 62 Cb 0.88 0.07 -0.16 0.00 -0.73 0.00 0.00 40.66 40.72 2kjb h LEU 62 CO -0.65 -0.17 -0.30 -0.07 -0.62 0.00 0.00 178.44 176.62 2kjb h LEU 63 N -0.39 -1.11 -1.08 2.25 4.07 -1.44 0.75 115.31 118.37 2kjb h LEU 63 Ca -0.03 0.28 0.34 0.00 0.08 0.00 0.00 57.88 58.54 2kjb h LEU 63 Cb 0.25 0.64 -0.14 0.00 1.08 0.00 0.00 40.66 42.49 2kjb h LEU 63 CO 0.06 -0.30 0.61 0.50 -1.08 0.00 0.00 178.44 178.23 2kjb h LYS 64 N -0.03 0.27 0.00 1.13 3.64 -1.02 1.68 116.57 122.25 2kjb h LYS 64 Ca 0.37 -0.02 -0.06 0.00 -1.27 0.00 0.00 60.65 59.68 2kjb h LYS 64 Cb 0.62 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.37 2kjb h LYS 64 CO -0.92 0.18 -0.27 1.03 -2.27 0.00 0.00 179.45 177.21 2kjb h SER 65 N 0.28 0.00 0.76 4.20 0.87 0.57 -2.75 113.55 117.48 2kjb h SER 65 Ca 0.74 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 61.30 2kjb h SER 65 Cb 1.81 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.77 2kjb h SER 65 CO -0.57 0.27 -0.02 0.52 -0.53 0.00 0.00 176.83 176.50 2kjb n VAL 66 N -3.37 0.00 -1.11 2.23 0.31 0.57 -4.90 118.33 112.06 2kjb n VAL 66 Ca 0.01 -0.00 -0.04 0.00 -0.01 0.00 0.00 64.34 64.29 2kjb n VAL 66 Cb 0.49 -0.45 -0.02 0.00 -0.91 0.00 0.00 33.84 32.94 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 -1.38 0.00 0.07 3.52 -0.00 -0.90 -4.91 115.22 111.63 2kjb n HIS 67 Ca 0.11 0.00 0.03 0.00 -0.00 0.00 0.00 57.72 57.86 2kjb n HIS 67 Cb 0.29 -1.05 -0.04 0.00 -0.00 0.00 0.00 29.99 29.20 2kjb n HIS 67 CO 0.00 0.00 0.00 -0.07 -0.00 0.00 0.00 176.34 176.27 2kjb h LEU 68 N 0.00 0.00 -7.63 2.41 3.38 -1.79 -3.46 115.31 108.21 2kjb h LEU 68 Ca -0.08 0.00 -0.29 0.00 0.09 0.00 0.00 57.88 57.60 2kjb h LEU 68 Cb 0.29 0.00 -0.32 0.00 0.09 0.00 0.00 40.66 40.72 2kjb h LEU 68 CO 0.12 0.43 -0.73 0.68 0.09 0.00 0.00 178.44 179.02 2kjb s VAL 69 N -3.03 0.04 -0.15 1.22 -7.23 -1.26 -4.60 120.40 105.39 2kjb s VAL 69 Ca -0.01 0.09 -0.04 0.00 -1.81 0.00 0.00 61.98 60.22 2kjb s VAL 69 Cb 0.08 -0.11 -0.03 0.00 0.56 0.00 0.00 36.38 36.88 2kjb s VAL 69 CO 0.79 0.07 -0.02 -0.54 -0.31 0.00 0.00 175.10 175.10 2kjb s LYS 70 N 0.63 3.60 0.38 4.82 -0.14 -1.15 -4.33 119.74 123.53 2kjb s LYS 70 Ca -0.05 -0.47 -0.07 0.00 -1.36 0.00 0.00 55.97 54.01 2kjb s LYS 70 Cb -0.08 -2.94 -0.05 0.00 -1.68 0.00 0.00 37.83 33.08 2kjb s LYS 70 CO -0.02 0.33 0.69 0.00 -0.76 0.00 0.00 175.35 175.60 2kjb s ALA 71 N 0.13 3.46 -0.21 5.17 0.00 -1.26 -3.38 121.76 125.67 2kjb s ALA 71 Ca 0.00 -0.40 -0.18 0.00 0.00 0.00 0.00 51.96 51.38 2kjb s ALA 71 Cb -0.13 -2.53 0.05 0.00 0.00 0.00 0.00 23.12 20.52 2kjb s ALA 71 CO 0.02 0.01 0.55 -1.59 0.00 0.00 0.00 175.76 174.75 2kjb s LYS 72 N -3.92 0.63 -0.48 0.00 -2.85 -1.22 -5.02 119.74 106.88 2kjb s LYS 72 Ca 0.48 0.79 -0.17 0.00 -1.00 0.00 0.00 55.97 56.06 2kjb s LYS 72 Cb -0.10 0.28 0.06 0.00 -2.06 0.00 0.00 37.83 36.01 2kjb s LYS 72 CO 0.33 -0.08 0.47 0.50 0.10 0.00 0.00 175.35 176.67 2kjb s ARG 73 N 0.42 3.04 0.09 1.78 3.52 -1.26 -2.44 118.95 124.10 2kjb s ARG 73 Ca -0.01 -1.11 -0.16 0.00 -0.13 0.00 0.00 55.73 54.32 2kjb s ARG 73 Cb -0.04 -4.10 0.03 0.00 -1.56 0.00 0.00 34.95 29.28 2kjb s ARG 73 CO -0.01 -1.06 0.38 -0.65 -0.81 0.00 0.00 175.30 173.15 2kjb s GLN 74 N 2.04 0.99 1.83 5.12 -0.21 -1.24 -4.97 119.66 123.21 2kjb s GLN 74 Ca 0.09 -0.62 0.00 0.00 0.02 0.00 0.00 55.36 54.85 2kjb s GLN 74 Cb -0.21 0.43 0.00 0.00 1.00 0.00 0.00 33.01 34.23 2kjb s GLN 74 CO 0.09 -0.37 0.00 0.41 -2.12 0.00 0.00 175.29 173.31 2kjb n GLY 75 N 0.05 1.22 0.00 3.09 0.00 -1.26 -2.41 105.19 105.88 2kjb n GLY 75 Ca -0.17 0.63 0.00 0.00 0.00 0.00 0.00 46.02 46.48 2kjb n GLY 75 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2kjb n GLN 76 N 0.00 0.00 -0.96 1.61 6.02 -1.26 -5.05 117.38 117.74 2kjb n GLN 76 Ca 0.00 0.39 0.00 0.00 -0.01 0.00 0.00 57.00 57.38 2kjb n GLN 76 Cb 0.00 -1.24 0.00 0.00 1.02 0.00 0.00 30.24 30.02 2kjb n GLN 76 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 2kjb n SER 77 N -1.68 0.00 -4.28 1.08 7.64 -1.01 -5.05 113.62 110.32 2kjb n SER 77 Ca 0.00 -0.75 -0.18 0.00 1.01 0.00 0.00 58.87 58.95 2kjb n SER 77 Cb 0.00 0.00 -0.10 0.00 -1.01 0.00 0.00 64.21 63.10 2kjb n SER 77 CO 0.00 0.00 0.00 0.23 -3.01 0.00 0.00 175.04 172.26 2kjb n MET 78 N 0.00 0.06 -2.77 1.43 2.81 -1.26 -3.73 117.12 113.66 2kjb n MET 78 Ca 0.00 -1.33 -0.40 0.00 -1.81 0.00 0.00 57.70 54.16 2kjb n MET 78 Cb 0.00 -3.25 -0.05 0.00 -0.71 0.00 0.00 33.22 29.21 2kjb n MET 78 CO 0.00 0.00 0.00 0.42 1.51 0.00 0.00 175.97 177.90 2kjb s ILE 79 N 13.07 4.35 0.02 2.02 1.01 -1.02 -4.83 121.20 135.82 2kjb s ILE 79 Ca 0.68 2.02 -0.21 0.00 0.00 0.00 0.00 60.65 63.14 2kjb s ILE 79 Cb -0.00 -4.30 -0.06 0.00 0.01 0.00 0.00 42.46 38.11 2kjb s ILE 79 CO 0.19 0.40 0.62 -0.31 0.00 0.00 0.00 174.94 175.85 2kjb s TYR 80 N -0.53 3.72 -0.27 3.97 1.51 -1.26 -3.40 117.35 121.09 2kjb s TYR 80 Ca 0.43 1.27 -0.22 0.00 -1.01 0.00 0.00 57.07 57.54 2kjb s TYR 80 Cb -0.24 -2.63 0.07 0.00 -0.11 0.00 0.00 41.96 39.05 2kjb s TYR 80 CO 0.30 0.38 0.70 -1.54 -1.11 0.00 0.00 175.55 174.28 2kjb s SER 81 N -0.35 -0.80 0.80 2.29 1.04 -1.22 -4.84 113.70 110.63 2kjb s SER 81 Ca 0.32 1.45 0.00 0.00 0.48 0.00 0.00 55.95 58.20 2kjb s SER 81 Cb -0.19 1.42 0.00 0.00 0.10 0.00 0.00 66.02 67.35 2kjb s SER 81 CO 0.19 -0.24 0.00 0.00 0.98 0.00 0.00 173.24 174.16 2kjb n LEU 82 N 3.18 0.00 0.00 2.42 -0.00 -1.26 -2.94 117.00 118.39 2kjb n LEU 82 Ca -0.16 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.85 2kjb n LEU 82 Cb 0.56 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.98 2kjb n LEU 82 CO 0.02 -0.63 0.00 0.47 -0.00 0.00 0.00 177.39 177.25 2kjb n ASP 83 N -2.39 0.00 -4.56 1.45 9.92 -1.26 -4.78 116.55 114.93 2kjb n ASP 83 Ca 0.00 0.00 -0.24 0.00 -0.53 0.00 0.00 54.79 54.02 2kjb n ASP 83 Cb 0.00 0.00 -0.06 0.00 -0.64 0.00 0.00 41.12 40.42 2kjb n ASP 83 CO 0.00 0.00 0.00 -1.81 0.13 0.00 0.00 177.20 175.52 2kjb s ASP 84 N -1.22 4.89 0.34 -2.24 1.11 -1.26 -4.74 116.67 113.54 2kjb s ASP 84 Ca 0.00 -0.62 0.21 0.00 0.18 0.00 0.00 52.55 52.32 2kjb s ASP 84 Cb 0.00 -2.56 1.15 0.00 1.07 0.00 0.00 42.92 42.58 2kjb s ASP 84 CO 0.00 -3.00 1.63 -0.29 1.18 0.00 0.00 175.17 174.69 2kjb h ILE 85 N 7.26 0.00 0.44 0.77 2.10 -2.00 -2.39 117.51 123.68 2kjb h ILE 85 Ca 0.09 0.00 -0.02 0.00 1.08 0.00 0.00 64.86 66.01 2kjb h ILE 85 Cb 1.00 0.47 0.00 0.00 -1.09 0.00 0.00 36.82 37.20 2kjb h ILE 85 CO 1.17 0.00 -0.21 -0.74 -1.08 0.00 0.00 178.15 177.29 2kjb h HIS 86 N 0.00 -0.55 -0.93 2.19 2.76 -1.99 -1.42 115.15 115.21 2kjb h HIS 86 Ca 0.00 -0.01 0.22 0.00 -2.20 0.00 0.00 60.37 58.38 2kjb h HIS 86 Cb 0.09 0.18 -0.12 0.00 1.55 0.00 0.00 27.41 29.11 2kjb h HIS 86 CO 0.00 -0.26 0.46 0.28 -1.30 0.00 0.00 177.93 177.11 2kjb h VAL 87 N -0.75 0.51 -0.11 5.26 2.07 -1.84 0.89 116.25 122.28 2kjb h VAL 87 Ca -0.06 -0.16 -0.08 0.00 0.82 0.00 0.00 66.70 67.22 2kjb h VAL 87 Cb 0.53 -0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.28 2kjb h VAL 87 CO 0.10 0.09 -0.29 0.00 0.02 0.00 0.00 177.57 177.49 2kjb h ALA 88 N 1.70 1.32 -0.02 1.67 0.00 -1.60 -3.08 119.26 119.26 2kjb h ALA 88 Ca 0.58 -0.31 -0.03 0.00 0.00 0.00 0.00 54.91 55.14 2kjb h ALA 88 Cb 1.08 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.79 2kjb h ALA 88 CO -0.50 0.47 -0.13 1.15 0.00 0.00 0.00 179.25 180.25 2kjb h THR 89 N 0.18 1.52 -1.35 0.00 2.02 0.17 -3.05 112.91 112.40 2kjb h THR 89 Ca 0.03 -1.71 0.42 0.00 0.77 0.00 0.00 66.41 65.92 2kjb h THR 89 Cb 0.61 2.60 -0.11 0.00 -1.74 0.00 0.00 68.15 69.51 2kjb h THR 89 CO 0.04 0.46 0.89 -0.03 0.37 0.00 0.00 175.52 177.26 2kjb h MET 90 N -0.52 0.11 0.18 6.66 4.05 -0.35 0.64 114.93 125.69 2kjb h MET 90 Ca -0.01 -0.01 -0.01 0.00 -0.28 0.00 0.00 59.70 59.39 2kjb h MET 90 Cb 0.82 -0.02 0.00 0.00 -0.80 0.00 0.00 31.60 31.60 2kjb h MET 90 CO 0.03 0.07 -0.08 -0.07 0.23 0.00 0.00 176.91 177.08 2kjb h LEU 91 N 0.11 -0.20 -0.98 3.39 3.38 -1.57 -2.78 115.31 116.66 2kjb h LEU 91 Ca 0.78 -0.08 0.31 0.00 0.09 0.00 0.00 57.88 58.97 2kjb h LEU 91 Cb 2.54 0.05 -0.15 0.00 0.09 0.00 0.00 40.66 43.19 2kjb h LEU 91 CO -0.32 0.30 0.48 0.50 0.09 0.00 0.00 178.44 179.50 2kjb h LYS 92 N -1.04 0.27 -0.27 1.13 3.64 -0.95 1.65 116.57 121.01 2kjb h LYS 92 Ca -0.02 -0.02 -0.09 0.00 -1.27 0.00 0.00 60.65 59.25 2kjb h LYS 92 Cb 0.27 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.02 2kjb h LYS 92 CO 0.04 0.18 -0.21 0.37 -2.27 0.00 0.00 179.45 177.56 2kjb h GLN 93 N 0.28 0.49 -0.03 1.90 4.15 -1.04 -1.82 115.11 119.04 2kjb h GLN 93 Ca 0.70 -0.17 -0.01 0.00 0.77 0.00 0.00 58.65 59.94 2kjb h GLN 93 Cb 1.57 -0.04 -0.00 0.00 0.21 0.00 0.00 27.48 29.22 2kjb h GLN 93 CO -0.63 0.67 -0.00 0.00 -1.93 0.00 0.00 178.83 176.94 2kjb h ALA 94 N 1.34 0.05 0.00 3.38 0.00 0.26 -1.85 119.26 122.44 2kjb h ALA 94 Ca 0.07 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.81 2kjb h ALA 94 Cb 0.61 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.38 2kjb h ALA 94 CO 0.04 -0.28 0.00 -0.89 0.00 0.00 0.00 179.25 178.13 2kjb n ILE 95 N -4.89 0.63 0.70 0.00 2.08 0.04 -1.18 119.36 116.74 2kjb n ILE 95 Ca -0.07 0.16 0.11 0.00 0.56 0.00 0.00 62.75 63.50 2kjb n ILE 95 Cb 0.19 -0.93 -0.08 0.00 -0.75 0.00 0.00 39.64 38.07 2kjb n ILE 95 CO 0.00 0.00 0.00 1.57 0.56 0.00 0.00 176.55 178.68 2kjb n HIS 96 N -1.28 0.06 0.04 1.39 -0.00 -0.69 -4.38 115.22 110.35 2kjb n HIS 96 Ca 0.06 0.02 -0.12 0.00 0.46 0.00 0.00 57.72 58.14 2kjb n HIS 96 Cb 0.11 -0.21 -0.07 0.00 -0.12 0.00 0.00 29.99 29.70 2kjb n HIS 96 CO 0.00 0.00 0.00 1.25 0.46 0.00 0.00 176.34 178.05 2kjb h HIS 97 N 0.00 -0.00 -6.07 1.57 6.17 -0.37 -3.48 115.15 112.97 2kjb h HIS 97 Ca 0.00 -0.00 -0.27 0.00 0.71 0.00 0.00 60.37 60.81 2kjb h HIS 97 Cb 0.65 0.00 0.02 0.00 2.52 0.00 0.00 27.41 30.60 2kjb h HIS 97 CO 0.00 0.01 -0.61 0.00 0.71 0.00 0.00 177.93 178.04 2kjb n ALA 98 N -2.10 -2.64 -1.48 5.26 0.00 -1.26 -4.69 120.51 113.60 2kjb n ALA 98 Ca -0.07 -0.15 -0.55 0.00 0.00 0.00 0.00 53.44 52.67 2kjb n ALA 98 Cb 0.04 -1.65 -0.08 0.00 0.00 0.00 0.00 19.45 17.75 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 -2.28 1.93 -2.74 0.00 3.02 -1.26 -4.82 115.26 109.10 2kjb n ASN 99 Ca -0.15 0.66 -0.08 0.00 -0.03 0.00 0.00 54.58 54.98 2kjb n ASN 99 Cb 0.59 -1.15 0.06 0.00 -0.61 0.00 0.00 39.78 38.67 2kjb n ASN 99 CO 0.00 0.00 0.00 1.41 -2.62 0.00 0.00 177.26 176.05 2kjb n HIS 100 N 8.06 -3.17 -0.45 3.10 8.25 -1.26 -5.16 115.22 124.59 2kjb n HIS 100 Ca 0.40 -1.83 -0.09 0.00 -0.26 0.00 0.00 57.72 55.94 2kjb n HIS 100 Cb 0.14 1.58 0.09 0.00 1.12 0.00 0.00 29.99 32.92 2kjb n HIS 100 CO 0.00 0.00 0.00 -2.30 0.64 0.00 0.00 176.34 174.68 2kjb n PRO 101 N 1.30 -0.30 -0.26 -0.41 -0.02 -1.26 -4.83 135.00 129.22 2kjb n PRO 101 Ca 0.08 -0.43 -0.03 0.00 -2.02 0.00 0.00 63.50 61.10 2kjb n PRO 101 Cb 0.65 -1.07 0.09 0.00 -0.02 0.00 0.00 33.50 33.15 2kjb n PRO 101 CO 0.00 0.00 0.00 0.87 1.98 0.00 0.00 175.50 178.35 2kjb h LYS 102 N 0.00 0.86 0.00 -0.52 1.57 -2.03 -3.56 116.57 112.89 2kjb h LYS 102 Ca -0.12 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.61 2kjb h LYS 102 Cb 0.39 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 32.51 2kjb h LYS 102 CO 0.07 0.57 0.00 0.39 -0.57 0.00 0.00 179.45 179.91