#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjb s THR 10 N 0.00 -0.71 -0.91 3.41 2.01 -1.26 -5.00 115.64 113.18 2kjb s THR 10 Ca 0.00 -0.08 0.27 0.00 0.31 0.00 0.00 61.69 62.19 2kjb s THR 10 Cb 0.00 -0.88 0.17 0.00 0.01 0.00 0.00 72.50 71.80 2kjb s THR 10 CO 0.00 -0.11 1.71 -0.67 -0.69 0.00 0.00 174.62 174.85 2kjb n ASP 11 N 5.38 0.35 0.28 3.53 2.03 -1.26 -3.11 116.55 123.75 2kjb n ASP 11 Ca -0.02 0.29 -0.12 0.00 0.52 0.00 0.00 54.79 55.46 2kjb n ASP 11 Cb 0.50 -0.30 -0.06 0.00 -0.72 0.00 0.00 41.12 40.55 2kjb n ASP 11 CO 0.00 0.00 0.00 0.74 -1.92 0.00 0.00 177.20 176.02 2kjb h THR 12 N 0.00 0.00 0.00 5.18 2.02 -2.02 -3.22 112.91 114.87 2kjb h THR 12 Ca 0.00 -0.42 -0.00 0.00 0.77 0.00 0.00 66.41 66.76 2kjb h THR 12 Cb 0.57 0.00 -0.00 0.00 -1.74 0.00 0.00 68.15 66.98 2kjb h THR 12 CO 0.00 0.00 -0.00 -0.07 0.37 0.00 0.00 175.52 175.82 2kjb h LEU 13 N -1.19 0.00 -1.45 2.58 3.38 -2.01 -3.05 115.31 113.57 2kjb h LEU 13 Ca -0.08 0.00 0.15 0.00 0.09 0.00 0.00 57.88 58.04 2kjb h LEU 13 Cb 0.59 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 41.28 2kjb h LEU 13 CO 0.13 0.00 0.54 -0.08 0.09 0.00 0.00 178.44 179.12 2kjb h GLU 14 N 0.00 0.52 -0.01 1.13 4.81 -1.55 0.53 114.58 120.00 2kjb h GLU 14 Ca -0.00 -0.03 -0.23 0.00 -0.13 0.00 0.00 59.36 58.97 2kjb h GLU 14 Cb 0.64 -0.12 0.02 0.00 0.63 0.00 0.00 28.75 29.93 2kjb h GLU 14 CO 0.00 0.34 -0.90 0.00 -0.73 0.00 0.00 179.01 177.72 2kjb h ARG 15 N 0.53 0.64 0.00 1.92 3.08 -1.58 -1.87 114.38 117.10 2kjb h ARG 15 Ca 0.41 -0.67 -0.08 0.00 0.07 0.00 0.00 59.98 59.72 2kjb h ARG 15 Cb 0.82 0.18 -0.01 0.00 0.08 0.00 0.00 29.97 31.04 2kjb h ARG 15 CO -0.16 1.26 -0.39 0.28 -1.07 0.00 0.00 179.97 179.90 2kjb h VAL 16 N 0.28 0.95 0.00 2.04 2.07 -1.32 -2.69 116.25 117.57 2kjb h VAL 16 Ca -0.11 -1.51 -0.18 0.00 0.82 0.00 0.00 66.70 65.72 2kjb h VAL 16 Cb 1.57 1.90 -0.03 0.00 -1.52 0.00 0.00 31.29 33.21 2kjb h VAL 16 CO 0.18 0.38 -0.87 0.71 0.02 0.00 0.00 177.57 177.98 2kjb h THR 17 N 0.00 1.52 -0.62 2.57 1.35 -0.00 -3.22 112.91 114.50 2kjb h THR 17 Ca -0.00 -3.11 -0.04 0.00 -0.55 0.00 0.00 66.41 62.71 2kjb h THR 17 Cb 0.87 2.73 -0.03 0.00 -1.73 0.00 0.00 68.15 69.99 2kjb h THR 17 CO 0.05 0.86 0.23 -0.08 -0.25 0.00 0.00 175.52 176.33 2kjb h GLU 18 N 0.00 0.92 0.81 4.72 4.22 -1.00 0.67 114.58 124.93 2kjb h GLU 18 Ca -0.01 -0.15 -0.04 0.00 0.08 0.00 0.00 59.36 59.24 2kjb h GLU 18 Cb 1.66 -0.15 0.01 0.00 0.50 0.00 0.00 28.75 30.76 2kjb h GLU 18 CO 0.11 0.76 -0.39 0.82 -2.18 0.00 0.00 179.01 178.13 2kjb h ILE 19 N 0.90 0.00 -0.40 2.32 2.04 -1.54 -1.21 117.51 119.61 2kjb h ILE 19 Ca 0.21 -0.08 -0.02 0.00 1.00 0.00 0.00 64.86 65.97 2kjb h ILE 19 Cb 0.20 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 36.26 2kjb h ILE 19 CO -0.02 0.00 0.18 -0.26 0.00 0.00 0.00 178.15 178.05 2kjb h PHE 20 N -1.17 0.60 0.00 1.37 0.04 -1.58 -1.59 116.94 114.60 2kjb h PHE 20 Ca -0.11 -0.04 0.00 0.00 2.80 0.00 0.00 57.97 60.62 2kjb h PHE 20 Cb 0.84 -0.18 0.00 0.00 2.20 0.00 0.00 35.95 38.81 2kjb h PHE 20 CO 0.03 0.51 0.07 -0.22 -0.60 0.00 0.00 178.31 178.10 2kjb h LYS 21 N 0.51 0.00 -0.32 1.51 3.64 0.36 -1.30 116.57 120.96 2kjb h LYS 21 Ca 0.14 0.00 -0.07 0.00 -1.27 0.00 0.00 60.65 59.45 2kjb h LYS 21 Cb 0.15 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.96 2kjb h LYS 21 CO -0.01 0.00 -0.07 0.00 -2.27 0.00 0.00 179.45 177.09 2kjb h ALA 22 N 1.83 0.45 -2.08 5.00 0.00 -0.17 -3.45 119.26 120.84 2kjb h ALA 22 Ca 0.00 -0.29 -0.50 0.00 0.00 0.00 0.00 54.91 54.13 2kjb h ALA 22 Cb 0.14 -0.12 0.22 0.00 0.00 0.00 0.00 17.79 18.04 2kjb h ALA 22 CO 0.00 0.28 -0.40 1.28 0.00 0.00 0.00 179.25 180.41 2kjb n LEU 23 N -4.45 -0.04 0.00 0.00 4.77 -0.49 -4.91 117.00 111.88 2kjb n LEU 23 Ca -0.02 0.17 0.00 0.00 -0.03 0.00 0.00 56.01 56.12 2kjb n LEU 23 Cb 0.32 -1.23 0.00 0.00 -2.33 0.00 0.00 43.42 40.19 2kjb n LEU 23 CO 0.41 -3.10 0.00 0.61 -1.33 0.00 0.00 177.39 173.97 2kjb n GLY 24 N 1.23 -2.17 3.30 -0.72 0.00 -1.26 -5.07 105.19 100.50 2kjb n GLY 24 Ca 0.06 0.74 -0.31 0.00 0.00 0.00 0.00 46.02 46.51 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 -1.11 -0.28 1.61 1.01 -1.26 -5.01 116.67 113.63 2kjb s ASP 25 Ca 0.00 0.86 -0.13 0.00 0.71 0.00 0.00 52.55 53.99 2kjb s ASP 25 Cb 0.00 -1.21 -0.12 0.00 1.01 0.00 0.00 42.92 42.60 2kjb s ASP 25 CO 0.00 -5.39 -0.35 -1.22 0.21 0.00 0.00 175.17 168.42 2kjb n TYR 26 N -5.66 0.00 0.93 4.23 4.01 -1.26 -4.37 117.16 115.05 2kjb n TYR 26 Ca 0.13 0.00 0.05 0.00 -0.16 0.00 0.00 57.90 57.92 2kjb n TYR 26 Cb 0.60 -0.99 0.30 0.00 -0.31 0.00 0.00 39.34 38.94 2kjb n TYR 26 CO 0.00 0.00 0.00 0.09 -0.46 0.00 0.00 176.86 176.49 2kjb n ASN 27 N -4.20 0.00 0.10 7.72 3.02 -1.26 -3.20 115.26 117.44 2kjb n ASN 27 Ca -0.54 -0.62 0.05 0.00 -0.03 0.00 0.00 54.58 53.44 2kjb n ASN 27 Cb 0.89 0.00 0.48 0.00 -0.61 0.00 0.00 39.78 40.53 2kjb n ASN 27 CO 0.00 0.00 0.00 0.08 -2.62 0.00 0.00 177.26 174.72 2kjb h ARG 28 N 0.00 0.33 0.10 3.52 0.11 -1.97 -2.99 114.38 113.47 2kjb h ARG 28 Ca 0.00 -0.03 -0.19 0.00 0.10 0.00 0.00 59.98 59.86 2kjb h ARG 28 Cb 0.00 -0.07 0.00 0.00 1.11 0.00 0.00 29.97 31.02 2kjb h ARG 28 CO 0.00 0.27 -0.93 0.97 0.10 0.00 0.00 179.97 180.38 2kjb h ILE 29 N 0.33 1.34 -0.92 0.08 2.10 -1.88 -3.34 117.51 115.22 2kjb h ILE 29 Ca 0.08 -2.43 0.35 0.00 1.08 0.00 0.00 64.86 63.95 2kjb h ILE 29 Cb 0.05 2.97 -0.17 0.00 -1.09 0.00 0.00 36.82 38.59 2kjb h ILE 29 CO -0.01 0.66 0.38 0.54 -1.08 0.00 0.00 178.15 178.64 2kjb n ARG 30 N -4.16 -0.06 0.09 2.19 1.74 -1.13 0.38 116.66 115.71 2kjb n ARG 30 Ca -0.19 1.29 -0.12 0.00 -0.77 0.00 0.00 57.85 58.06 2kjb n ARG 30 Cb 0.78 -2.25 -0.08 0.00 -1.02 0.00 0.00 32.46 29.89 2kjb n ARG 30 CO 0.00 0.00 0.00 0.82 -1.52 0.00 0.00 177.63 176.93 2kjb h ILE 31 N 0.00 0.87 -1.29 0.55 2.04 -1.70 -3.03 117.51 114.95 2kjb h ILE 31 Ca 0.73 -0.83 0.37 0.00 1.00 0.00 0.00 64.86 66.13 2kjb h ILE 31 Cb 1.84 1.33 -0.08 0.00 -0.74 0.00 0.00 36.82 39.18 2kjb h ILE 31 CO -0.74 0.18 0.89 0.24 0.00 0.00 0.00 178.15 178.72 2kjb h MET 32 N -0.72 0.10 0.00 2.37 2.86 -0.19 -0.11 114.93 119.24 2kjb h MET 32 Ca -0.03 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.61 2kjb h MET 32 Cb 0.49 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.13 2kjb h MET 32 CO 0.05 0.07 0.00 0.39 1.06 0.00 0.00 176.91 178.47 2kjb n GLU 33 N -4.33 0.00 -0.28 1.72 1.02 -0.60 -0.97 120.64 117.19 2kjb n GLU 33 Ca 0.30 0.29 0.32 0.00 -0.02 0.00 0.00 57.16 58.05 2kjb n GLU 33 Cb 1.31 -1.13 0.72 0.00 -0.02 0.00 0.00 31.44 32.31 2kjb n GLU 33 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 2kjb h LEU 34 N 0.00 0.05 0.24 -4.62 5.85 -1.42 -0.94 115.31 114.46 2kjb h LEU 34 Ca 0.00 0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.72 2kjb h LEU 34 Cb 0.00 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.03 2kjb h LEU 34 CO 0.00 0.01 -0.11 0.25 -0.34 0.00 0.00 178.44 178.25 2kjb h LEU 35 N 0.04 -0.27 -1.23 2.25 5.85 -1.04 -2.98 115.31 117.94 2kjb h LEU 35 Ca 0.53 -0.26 0.15 0.00 0.84 0.00 0.00 57.88 59.14 2kjb h LEU 35 Cb 2.03 0.07 -0.02 0.00 0.37 0.00 0.00 40.66 43.11 2kjb h LEU 35 CO -0.04 0.20 0.85 0.77 -0.34 0.00 0.00 178.44 179.88 2kjb h SER 36 N -0.83 0.00 0.57 1.25 4.64 0.38 1.21 113.55 120.77 2kjb h SER 36 Ca -0.03 0.00 -0.29 0.00 -0.47 0.00 0.00 61.79 61.00 2kjb h SER 36 Cb 0.51 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.61 2kjb h SER 36 CO 0.05 0.00 -1.33 0.58 -0.87 0.00 0.00 176.83 175.26 2kjb h VAL 37 N 0.00 1.40 0.00 0.95 2.07 -1.38 -3.50 116.25 115.79 2kjb h VAL 37 Ca 0.25 -2.98 0.00 0.00 0.82 0.00 0.00 66.70 64.79 2kjb h VAL 37 Cb 1.94 2.90 0.00 0.00 -1.52 0.00 0.00 31.29 34.61 2kjb h VAL 37 CO -0.00 0.87 0.00 -1.20 0.02 0.00 0.00 177.57 177.26 2kjb n SER 38 N -3.52 3.22 -3.74 0.57 7.64 0.42 -5.15 113.62 113.06 2kjb n SER 38 Ca -0.11 0.00 -0.09 0.00 1.01 0.00 0.00 58.87 59.68 2kjb n SER 38 Cb 1.03 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 64.21 2kjb n SER 38 CO 0.00 0.00 0.00 -1.83 -3.01 0.00 0.00 175.04 170.20 2kjb s GLU 39 N 4.89 1.58 0.27 1.43 -1.05 -1.26 -4.61 118.70 119.96 2kjb s GLU 39 Ca 0.00 -0.86 -0.13 0.00 -0.15 0.00 0.00 54.97 53.83 2kjb s GLU 39 Cb 0.00 0.58 0.05 0.00 -0.44 0.00 0.00 34.13 34.32 2kjb s GLU 39 CO 0.00 -0.71 0.68 0.00 0.95 0.00 0.00 175.26 176.19 2kjb n ALA 40 N -0.41 -1.61 -1.32 -0.84 0.00 -1.26 -5.11 120.51 109.95 2kjb n ALA 40 Ca -0.08 -0.97 -0.29 0.00 0.00 0.00 0.00 53.44 52.11 2kjb n ALA 40 Cb 0.61 0.72 0.15 0.00 0.00 0.00 0.00 19.45 20.93 2kjb n ALA 40 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2kjb s SER 41 N -2.73 3.15 0.03 0.00 0.15 -1.26 -4.75 113.70 108.29 2kjb s SER 41 Ca 0.14 1.16 -0.25 0.00 0.70 0.00 0.00 55.95 57.70 2kjb s SER 41 Cb -0.04 -1.80 -0.17 0.00 -1.71 0.00 0.00 66.02 62.30 2kjb s SER 41 CO 0.08 -2.80 1.40 0.58 1.20 0.00 0.00 173.24 173.70 2kjb h VAL 42 N -1.66 0.92 0.15 4.45 2.07 -2.02 -3.28 116.25 116.87 2kjb h VAL 42 Ca -0.52 -0.54 -0.24 0.00 0.82 0.00 0.00 66.70 66.22 2kjb h VAL 42 Cb 1.32 1.24 0.02 0.00 -1.52 0.00 0.00 31.29 32.35 2kjb h VAL 42 CO 0.59 0.12 -1.11 1.23 0.02 0.00 0.00 177.57 178.42 2kjb h GLY 43 N -0.51 0.36 -0.63 2.17 0.00 -2.00 -3.33 103.07 99.13 2kjb h GLY 43 Ca -0.03 -0.93 0.34 0.00 0.00 0.00 0.00 47.33 46.72 2kjb h GLY 43 CO 0.04 0.81 0.98 0.84 0.00 0.00 0.00 176.54 179.22 2kjb h HIS 44 N -0.27 0.00 0.00 5.60 6.17 -1.96 1.33 115.15 126.01 2kjb h HIS 44 Ca -0.21 0.00 -0.10 0.00 0.71 0.00 0.00 60.37 60.77 2kjb h HIS 44 Cb 1.76 0.00 -0.01 0.00 2.52 0.00 0.00 27.41 31.67 2kjb h HIS 44 CO 0.16 0.00 -0.48 0.82 0.71 0.00 0.00 177.93 179.14 2kjb h ILE 45 N 0.00 0.88 0.06 6.26 2.04 -1.67 -3.05 117.51 122.04 2kjb h ILE 45 Ca 0.56 -2.06 -0.00 0.00 1.00 0.00 0.00 64.86 64.36 2kjb h ILE 45 Cb 2.52 2.30 0.00 0.00 -0.74 0.00 0.00 36.82 40.91 2kjb h ILE 45 CO -0.01 0.47 -0.03 0.28 0.00 0.00 0.00 178.15 178.86 2kjb h SER 46 N 0.00 -0.07 0.02 1.72 0.02 0.16 -1.66 113.55 113.73 2kjb h SER 46 Ca -0.00 -0.39 -0.00 0.00 -0.84 0.00 0.00 61.79 60.55 2kjb h SER 46 Cb 1.26 0.02 0.00 0.00 0.14 0.00 0.00 62.40 63.82 2kjb h SER 46 CO 0.06 0.37 -0.01 -0.74 -1.14 0.00 0.00 176.83 175.37 2kjb h HIS 47 N -0.53 -0.02 -0.32 3.45 -0.00 -1.66 0.87 115.15 116.93 2kjb h HIS 47 Ca -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.35 2kjb h HIS 47 Cb 0.46 0.01 -0.02 0.00 -0.00 0.00 0.00 27.41 27.86 2kjb h HIS 47 CO 0.07 0.50 0.17 1.96 -0.00 0.00 0.00 177.93 180.64 2kjb h GLN 48 N -0.56 0.45 0.00 5.26 1.08 -1.66 -1.97 115.11 117.71 2kjb h GLN 48 Ca -0.00 -0.05 0.00 0.00 -1.45 0.00 0.00 58.65 57.14 2kjb h GLN 48 Cb 0.53 -0.09 0.00 0.00 -0.05 0.00 0.00 27.48 27.88 2kjb h GLN 48 CO 0.00 0.39 0.00 -0.11 -0.95 0.00 0.00 178.83 178.16 2kjb n LEU 49 N -4.79 0.00 -2.93 1.46 7.94 -0.62 -4.91 117.00 113.14 2kjb n LEU 49 Ca -0.01 0.08 -0.05 0.00 -1.11 0.00 0.00 56.01 54.92 2kjb n LEU 49 Cb 0.08 -0.08 0.03 0.00 0.53 0.00 0.00 43.42 43.97 2kjb n LEU 49 CO 0.35 -0.01 0.19 0.59 -1.11 0.00 0.00 177.39 177.40 2kjb n ASN 50 N -1.08 -6.65 -3.90 1.96 3.02 -0.74 -5.02 115.26 102.84 2kjb n ASN 50 Ca 0.18 -0.29 -0.10 0.00 -0.03 0.00 0.00 54.58 54.34 2kjb n ASN 50 Cb 0.13 -4.71 -0.09 0.00 -0.61 0.00 0.00 39.78 34.50 2kjb n ASN 50 CO 0.00 0.00 0.00 -0.22 -2.62 0.00 0.00 177.26 174.42 2kjb s LEU 51 N -4.30 1.65 -0.14 3.41 2.96 0.30 -5.02 118.68 117.54 2kjb s LEU 51 Ca 0.17 -0.41 -0.27 0.00 -0.22 0.00 0.00 54.13 53.39 2kjb s LEU 51 Cb -0.02 0.69 -0.01 0.00 0.50 0.00 0.00 46.19 47.34 2kjb s LEU 51 CO 0.65 -0.48 0.92 -0.55 -1.32 0.00 0.00 176.35 175.57 2kjb s SER 52 N -1.90 7.10 0.00 3.68 0.15 -1.26 -4.26 113.70 117.21 2kjb s SER 52 Ca -0.08 1.35 0.01 0.00 0.70 0.00 0.00 55.95 57.94 2kjb s SER 52 Cb -0.03 -2.50 0.08 0.00 -1.71 0.00 0.00 66.02 61.86 2kjb s SER 52 CO -0.03 -0.42 0.50 0.00 1.20 0.00 0.00 173.24 174.50 2kjb n GLN 53 N 5.10 0.05 0.04 5.44 6.02 -1.26 -0.85 117.38 131.92 2kjb n GLN 53 Ca 0.07 0.00 -0.00 0.00 -0.01 0.00 0.00 57.00 57.05 2kjb n GLN 53 Cb 0.49 -1.42 -0.07 0.00 1.02 0.00 0.00 30.24 30.25 2kjb n GLN 53 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 2kjb h SER 54 N 0.00 0.00 0.15 1.08 4.64 -2.02 -3.38 113.55 114.01 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 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 2kjb h SER 54 CO 0.00 0.61 -1.62 -1.13 -0.87 0.00 0.00 176.83 173.81 2kjb h ASN 55 N 0.00 0.48 -0.75 4.97 -0.73 -1.40 -3.39 115.58 114.76 2kjb h ASN 55 Ca -0.15 -0.90 0.08 0.00 1.87 0.00 0.00 56.30 57.21 2kjb h ASN 55 Cb 1.59 -0.16 -0.11 0.00 0.27 0.00 0.00 38.32 39.92 2kjb h ASN 55 CO 0.05 1.72 -0.55 -0.37 -0.37 0.00 0.00 177.43 177.92 2kjb h VAL 56 N -0.10 0.01 -0.50 2.57 -1.51 -1.73 0.30 116.25 115.30 2kjb h VAL 56 Ca -0.34 0.00 0.05 0.00 -1.23 0.00 0.00 66.70 65.18 2kjb h VAL 56 Cb 1.93 0.01 -0.06 0.00 -2.13 0.00 0.00 31.29 31.04 2kjb h VAL 56 CO 0.11 0.00 -0.30 -1.20 -1.23 0.00 0.00 177.57 174.95 2kjb n SER 57 N -5.33 -0.53 0.19 4.19 7.64 -1.26 0.77 113.62 119.29 2kjb n SER 57 Ca 0.01 1.37 0.06 0.00 1.01 0.00 0.00 58.87 61.32 2kjb n SER 57 Cb 0.31 -0.36 0.55 0.00 -1.01 0.00 0.00 64.21 63.70 2kjb n SER 57 CO 0.00 0.00 0.00 -0.74 -3.01 0.00 0.00 175.04 171.29 2kjb h HIS 58 N 0.00 0.12 0.27 1.43 -0.00 -1.62 -1.11 115.15 114.24 2kjb h HIS 58 Ca 0.08 -0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.44 2kjb h HIS 58 Cb 0.21 -0.04 0.00 0.00 -0.00 0.00 0.00 27.41 27.58 2kjb h HIS 58 CO -0.97 0.13 -0.13 0.37 -0.00 0.00 0.00 177.93 177.34 2kjb h GLN 59 N 0.13 -0.35 -0.36 5.26 -0.00 0.42 -2.53 115.11 117.67 2kjb h GLN 59 Ca 0.03 0.02 0.02 0.00 -0.00 0.00 0.00 58.65 58.73 2kjb h GLN 59 Cb 0.09 0.08 -0.03 0.00 0.00 0.00 0.00 27.48 27.62 2kjb h GLN 59 CO 0.00 -0.23 0.18 -0.07 0.00 0.00 0.00 178.83 178.71 2kjb h LEU 60 N -0.39 0.27 -0.69 -2.39 3.38 -0.48 -2.83 115.31 112.19 2kjb h LEU 60 Ca -0.04 0.01 0.12 0.00 0.09 0.00 0.00 57.88 58.07 2kjb h LEU 60 Cb 0.28 -0.04 -0.13 0.00 0.09 0.00 0.00 40.66 40.86 2kjb h LEU 60 CO 0.06 0.20 -0.33 0.50 0.09 0.00 0.00 178.44 178.96 2kjb h LYS 61 N 0.38 -0.11 0.00 1.13 3.64 -1.26 0.31 116.57 120.66 2kjb h LYS 61 Ca 0.15 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.54 2kjb h LYS 61 Cb 0.05 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.89 2kjb h LYS 61 CO -0.10 -0.07 0.00 -0.11 -2.27 0.00 0.00 179.45 176.90 2kjb n LEU 62 N -5.45 0.00 -0.24 5.20 7.94 -0.96 -1.00 117.00 122.49 2kjb n LEU 62 Ca 0.06 0.84 -0.04 0.00 -1.11 0.00 0.00 56.01 55.77 2kjb n LEU 62 Cb 0.37 -0.34 0.02 0.00 0.53 0.00 0.00 43.42 44.00 2kjb n LEU 62 CO -0.02 -0.34 0.63 -0.07 -1.11 0.00 0.00 177.39 176.47 2kjb h LEU 63 N 0.00 -1.16 -0.65 -1.96 3.38 -1.42 0.39 115.31 113.89 2kjb h LEU 63 Ca 0.00 0.24 0.13 0.00 0.09 0.00 0.00 57.88 58.35 2kjb h LEU 63 Cb 0.00 0.60 -0.12 0.00 0.09 0.00 0.00 40.66 41.23 2kjb h LEU 63 CO 0.00 -0.30 -0.11 0.50 0.09 0.00 0.00 178.44 178.62 2kjb h LYS 64 N -0.11 0.03 -0.55 1.13 3.64 -0.24 0.14 116.57 120.61 2kjb h LYS 64 Ca 0.27 -0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.63 2kjb h LYS 64 Cb 0.56 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.35 2kjb h LYS 64 CO -0.75 0.02 0.28 0.77 -2.27 0.00 0.00 179.45 177.50 2kjb h SER 65 N 0.03 0.68 0.32 4.20 0.02 0.82 -1.00 113.55 118.63 2kjb h SER 65 Ca 0.32 -0.06 0.00 0.00 -0.84 0.00 0.00 61.79 61.22 2kjb h SER 65 Cb 0.51 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 62.88 2kjb h SER 65 CO -0.64 0.57 0.00 0.52 -1.14 0.00 0.00 176.83 176.14 2kjb n VAL 66 N -4.38 0.08 -1.15 2.27 0.31 0.40 -4.87 118.33 110.98 2kjb n VAL 66 Ca 0.05 0.02 -0.05 0.00 -0.01 0.00 0.00 64.34 64.34 2kjb n VAL 66 Cb 0.11 -0.57 -0.02 0.00 -0.91 0.00 0.00 33.84 32.45 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 -1.18 0.00 0.71 3.52 -0.00 -0.38 -4.87 115.22 113.03 2kjb n HIS 67 Ca 0.16 0.00 0.13 0.00 -0.00 0.00 0.00 57.72 58.01 2kjb n HIS 67 Cb 0.17 -1.41 0.45 0.00 -0.00 0.00 0.00 29.99 29.21 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 -0.61 0.63 -3.73 2.41 4.77 -1.06 -4.76 117.00 114.65 2kjb n LEU 68 Ca -0.05 0.56 -0.12 0.00 -0.03 0.00 0.00 56.01 56.37 2kjb n LEU 68 Cb 0.26 -0.36 -0.12 0.00 -2.33 0.00 0.00 43.42 40.87 2kjb n LEU 68 CO 0.08 -0.14 -0.04 -0.69 -1.33 0.00 0.00 177.39 175.27 2kjb s VAL 69 N -3.08 -0.03 0.16 4.08 1.01 -1.26 -4.99 120.40 116.31 2kjb s VAL 69 Ca 0.11 0.10 0.01 0.00 0.00 0.00 0.00 61.98 62.20 2kjb s VAL 69 Cb 0.14 -0.47 0.03 0.00 0.00 0.00 0.00 36.38 36.08 2kjb s VAL 69 CO 0.58 0.04 0.23 0.29 0.00 0.00 0.00 175.10 176.24 2kjb n LYS 70 N 3.93 0.69 -3.15 2.72 5.02 -1.18 -4.29 118.16 121.91 2kjb n LYS 70 Ca -0.22 -0.75 0.04 0.00 -2.02 0.00 0.00 58.31 55.36 2kjb n LYS 70 Cb 0.55 -0.11 -0.01 0.00 -0.02 0.00 0.00 35.03 35.44 2kjb n LYS 70 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2kjb s ALA 71 N -2.48 -2.48 0.25 7.82 0.00 -1.26 -2.60 121.76 121.01 2kjb s ALA 71 Ca 0.16 1.66 -0.30 0.00 0.00 0.00 0.00 51.96 53.48 2kjb s ALA 71 Cb -0.01 -2.29 -0.09 0.00 0.00 0.00 0.00 23.12 20.73 2kjb s ALA 71 CO 0.10 -1.45 1.09 0.15 0.00 0.00 0.00 175.76 175.65 2kjb s LYS 72 N 2.87 4.64 -0.66 0.00 -0.14 -1.06 -4.83 119.74 120.57 2kjb s LYS 72 Ca 0.17 1.76 -0.05 0.00 -1.36 0.00 0.00 55.97 56.48 2kjb s LYS 72 Cb -0.13 -3.22 0.17 0.00 -1.68 0.00 0.00 37.83 32.97 2kjb s LYS 72 CO -0.21 0.20 0.51 -0.98 -0.76 0.00 0.00 175.35 174.11 2kjb s ARG 73 N -1.13 2.78 -0.37 1.68 1.70 -1.26 -3.01 118.95 119.34 2kjb s ARG 73 Ca 0.46 -2.51 -0.19 0.00 -0.47 0.00 0.00 55.73 53.01 2kjb s ARG 73 Cb -0.31 -3.88 0.01 0.00 -0.57 0.00 0.00 34.95 30.20 2kjb s ARG 73 CO 0.39 -1.20 0.57 -1.14 -1.08 0.00 0.00 175.30 172.84 2kjb s GLN 74 N 0.00 3.53 -1.30 3.89 -0.44 -1.19 -4.49 119.66 119.66 2kjb s GLN 74 Ca 0.17 -0.18 -0.11 0.00 -2.50 0.00 0.00 55.36 52.74 2kjb s GLN 74 Cb -0.18 -3.85 0.02 0.00 -1.64 0.00 0.00 33.01 27.35 2kjb s GLN 74 CO -0.04 -0.76 0.21 0.41 0.50 0.00 0.00 175.29 175.60 2kjb n GLY 75 N 4.83 -0.32 2.35 2.59 0.00 -1.26 -2.73 105.19 110.65 2kjb n GLY 75 Ca -0.03 0.21 -0.04 0.00 0.00 0.00 0.00 46.02 46.16 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 -4.40 -1.31 -3.15 1.61 7.27 -1.26 -5.07 117.38 111.07 2kjb n GLN 76 Ca -0.23 1.41 0.05 0.00 0.07 0.00 0.00 57.00 58.30 2kjb n GLN 76 Cb 0.59 -4.07 -0.01 0.00 2.41 0.00 0.00 30.24 29.16 2kjb n GLN 76 CO 0.00 0.00 0.00 0.45 0.07 0.00 0.00 177.06 177.58 2kjb s SER 77 N -2.13 -0.80 -0.47 1.69 0.15 -1.10 -5.12 113.70 105.91 2kjb s SER 77 Ca 0.12 0.27 -0.28 0.00 0.70 0.00 0.00 55.95 56.76 2kjb s SER 77 Cb -0.03 1.58 0.03 0.00 -1.71 0.00 0.00 66.02 65.89 2kjb s SER 77 CO 0.47 -0.15 1.06 -0.04 1.20 0.00 0.00 173.24 175.78 2kjb s MET 78 N 2.92 3.65 -0.16 5.44 -1.94 -1.26 -3.17 119.30 124.78 2kjb s MET 78 Ca 0.14 0.41 -0.00 0.00 -1.71 0.00 0.00 55.69 54.53 2kjb s MET 78 Cb -0.08 -3.91 0.04 0.00 2.01 0.00 0.00 34.83 32.88 2kjb s MET 78 CO -0.19 -1.32 -0.06 0.42 -0.01 0.00 0.00 175.02 173.85 2kjb s ILE 79 N 4.18 1.16 -0.01 2.53 1.01 -1.16 -4.74 121.20 124.17 2kjb s ILE 79 Ca 0.44 -0.60 -0.30 0.00 0.00 0.00 0.00 60.65 60.18 2kjb s ILE 79 Cb -0.08 -1.29 -0.05 0.00 0.01 0.00 0.00 42.46 41.05 2kjb s ILE 79 CO 0.30 0.19 1.27 -0.31 0.00 0.00 0.00 174.94 176.39 2kjb s TYR 80 N 1.62 3.12 -0.12 3.97 1.51 -1.26 -2.55 117.35 123.63 2kjb s TYR 80 Ca 0.01 1.08 -0.15 0.00 -1.01 0.00 0.00 57.07 57.01 2kjb s TYR 80 Cb -0.15 -3.51 0.04 0.00 -0.11 0.00 0.00 41.96 38.23 2kjb s TYR 80 CO -0.08 -1.73 0.40 -1.12 -1.11 0.00 0.00 175.55 171.91 2kjb s SER 81 N 1.54 -0.39 -0.37 2.29 0.01 -1.07 -4.81 113.70 110.89 2kjb s SER 81 Ca 0.59 0.68 -0.21 0.00 1.31 0.00 0.00 55.95 58.33 2kjb s SER 81 Cb -0.28 0.73 0.01 0.00 0.21 0.00 0.00 66.02 66.68 2kjb s SER 81 CO 0.25 -0.21 0.64 -0.22 0.41 0.00 0.00 173.24 174.11 2kjb s LEU 82 N -0.11 4.28 0.14 2.44 2.96 -1.26 -3.11 118.68 124.03 2kjb s LEU 82 Ca -0.03 0.09 -0.07 0.00 -0.22 0.00 0.00 54.13 53.90 2kjb s LEU 82 Cb -0.03 -2.79 -0.03 0.00 0.50 0.00 0.00 46.19 43.84 2kjb s LEU 82 CO 0.02 -0.62 1.39 0.44 -1.32 0.00 0.00 176.35 176.26 2kjb h ASP 83 N 8.52 0.75 -1.37 3.68 5.19 -1.94 -3.38 116.42 127.87 2kjb h ASP 83 Ca -0.26 -0.47 -0.64 0.00 -0.62 0.00 0.00 57.03 55.04 2kjb h ASP 83 Cb 1.11 -0.22 -0.12 0.00 0.18 0.00 0.00 39.33 40.28 2kjb h ASP 83 CO 0.85 1.23 1.50 -1.81 -3.12 0.00 0.00 179.24 177.89 2kjb s ASP 84 N -7.02 6.62 0.06 6.45 1.11 -1.26 -4.77 116.67 117.87 2kjb s ASP 84 Ca -0.08 -1.84 0.25 0.00 0.18 0.00 0.00 52.55 51.06 2kjb s ASP 84 Cb 0.10 -2.53 1.03 0.00 1.07 0.00 0.00 42.92 42.58 2kjb s ASP 84 CO 0.87 -1.32 1.80 -0.38 1.18 0.00 0.00 175.17 177.33 2kjb n ILE 85 N 6.40 0.35 0.23 0.77 5.41 -1.26 -3.72 119.36 127.55 2kjb n ILE 85 Ca 0.34 0.00 -0.15 0.00 1.00 0.00 0.00 62.75 63.94 2kjb n ILE 85 Cb 0.49 -0.65 -0.08 0.00 -0.71 0.00 0.00 39.64 38.69 2kjb n ILE 85 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 176.55 177.00 2kjb h HIS 86 N 0.00 -0.51 0.00 1.39 3.86 -1.96 -2.57 115.15 115.36 2kjb h HIS 86 Ca 0.00 -0.01 -0.01 0.00 -1.16 0.00 0.00 60.37 59.18 2kjb h HIS 86 Cb 0.50 0.17 -0.00 0.00 1.06 0.00 0.00 27.41 29.13 2kjb h HIS 86 CO 0.00 -0.27 -0.07 -0.24 0.86 0.00 0.00 177.93 178.21 2kjb h VAL 87 N -0.64 0.73 -0.38 2.45 3.04 -1.99 -2.28 116.25 117.18 2kjb h VAL 87 Ca -0.06 -0.27 0.06 0.00 -1.01 0.00 0.00 66.70 65.42 2kjb h VAL 87 Cb 0.47 1.16 -0.05 0.00 -2.01 0.00 0.00 31.29 30.86 2kjb h VAL 87 CO 0.09 0.07 0.08 0.00 -1.01 0.00 0.00 177.57 176.80 2kjb h ALA 88 N 1.93 0.41 -0.56 3.17 0.00 -1.59 -1.48 119.26 121.14 2kjb h ALA 88 Ca -0.00 0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.93 2kjb h ALA 88 Cb 0.16 0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 2kjb h ALA 88 CO 0.01 -0.32 0.15 1.15 0.00 0.00 0.00 179.25 180.23 2kjb h THR 89 N 0.20 1.22 -1.16 0.00 2.02 -1.32 -2.73 112.91 111.15 2kjb h THR 89 Ca 0.18 -0.80 0.33 0.00 0.77 0.00 0.00 66.41 66.90 2kjb h THR 89 Cb 0.21 0.64 -0.10 0.00 -1.74 0.00 0.00 68.15 67.16 2kjb h THR 89 CO -0.24 0.30 0.76 -0.03 0.37 0.00 0.00 175.52 176.68 2kjb h MET 90 N 0.82 0.24 0.22 6.66 -1.53 -1.17 0.36 114.93 120.53 2kjb h MET 90 Ca 0.18 -0.01 -0.01 0.00 -3.44 0.00 0.00 59.70 56.42 2kjb h MET 90 Cb 0.28 -0.05 0.00 0.00 -0.55 0.00 0.00 31.60 31.28 2kjb h MET 90 CO -0.00 0.16 -0.10 -0.07 0.14 0.00 0.00 176.91 177.03 2kjb h LEU 91 N 0.24 -0.25 -0.95 3.39 -0.00 -1.47 -2.74 115.31 113.54 2kjb h LEU 91 Ca 0.67 -0.25 0.23 0.00 -0.00 0.00 0.00 57.88 58.53 2kjb h LEU 91 Cb 1.97 0.06 -0.18 0.00 -0.00 0.00 0.00 40.66 42.51 2kjb h LEU 91 CO -0.30 0.27 -0.06 0.50 -0.00 0.00 0.00 178.44 178.86 2kjb h LYS 92 N -0.93 0.02 -0.13 1.13 3.64 -0.99 1.69 116.57 120.99 2kjb h LYS 92 Ca -0.03 -0.00 -0.08 0.00 -1.27 0.00 0.00 60.65 59.27 2kjb h LYS 92 Cb 0.48 -0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.29 2kjb h LYS 92 CO 0.05 0.01 -0.26 0.37 -2.27 0.00 0.00 179.45 177.35 2kjb h GLN 93 N 0.02 0.23 0.10 1.90 4.15 -1.35 -2.73 115.11 117.44 2kjb h GLN 93 Ca 0.53 -0.08 -0.01 0.00 0.77 0.00 0.00 58.65 59.87 2kjb h GLN 93 Cb 1.00 -0.02 0.00 0.00 0.21 0.00 0.00 27.48 28.67 2kjb h GLN 93 CO -0.91 0.49 -0.05 0.00 -1.93 0.00 0.00 178.83 176.43 2kjb h ALA 94 N 1.52 -0.14 0.00 3.38 0.00 0.27 -2.68 119.26 121.61 2kjb h ALA 94 Ca 0.03 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.75 2kjb h ALA 94 Cb 0.59 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.43 2kjb h ALA 94 CO 0.04 -0.38 0.00 -0.89 0.00 0.00 0.00 179.25 178.02 2kjb n ILE 95 N -4.97 1.47 0.07 0.00 2.08 0.24 -1.77 119.36 116.49 2kjb n ILE 95 Ca -0.09 0.45 -0.23 0.00 0.56 0.00 0.00 62.75 63.44 2kjb n ILE 95 Cb 0.23 -1.37 -0.15 0.00 -0.75 0.00 0.00 39.64 37.60 2kjb n ILE 95 CO 0.00 0.00 0.00 -0.74 0.56 0.00 0.00 176.55 176.37 2kjb h HIS 96 N 0.00 0.71 0.00 1.39 2.76 -1.17 -3.25 115.15 115.59 2kjb h HIS 96 Ca 0.00 -0.52 0.00 0.00 -2.20 0.00 0.00 60.37 57.65 2kjb h HIS 96 Cb 0.10 -0.03 0.00 0.00 1.55 0.00 0.00 27.41 29.03 2kjb h HIS 96 CO 0.00 1.58 0.00 1.58 -1.30 0.00 0.00 177.93 179.79 2kjb n HIS 97 N -3.77 0.00 -1.17 5.26 -0.00 -0.73 -4.38 115.22 110.42 2kjb n HIS 97 Ca -0.21 0.00 -0.39 0.00 -0.00 0.00 0.00 57.72 57.12 2kjb n HIS 97 Cb 1.01 0.00 -0.04 0.00 -0.00 0.00 0.00 29.99 30.96 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 -0.86 4.08 -2.34 1.57 0.00 -1.20 -4.81 120.51 116.96 2kjb n ALA 98 Ca 0.10 -3.17 -0.20 0.00 0.00 0.00 0.00 53.44 50.17 2kjb n ALA 98 Cb 0.04 -3.50 -0.09 0.00 0.00 0.00 0.00 19.45 15.91 2kjb n ALA 98 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.50 176.70 2kjb s ASN 99 N 4.32 1.75 -0.44 0.00 -0.87 -1.26 -5.11 114.94 113.33 2kjb s ASN 99 Ca 0.53 -1.66 0.06 0.00 -1.57 0.00 0.00 52.86 50.22 2kjb s ASN 99 Cb 0.14 0.49 0.32 0.00 -0.02 0.00 0.00 41.25 42.18 2kjb s ASN 99 CO 0.05 -0.97 1.17 1.57 -2.57 0.00 0.00 177.10 176.35 2kjb n HIS 100 N -0.64 -2.51 -2.35 2.20 -0.00 -1.26 -5.11 115.22 105.54 2kjb n HIS 100 Ca 0.03 -1.92 -0.41 0.00 0.46 0.00 0.00 57.72 55.87 2kjb n HIS 100 Cb 0.64 1.57 -0.03 0.00 -0.12 0.00 0.00 29.99 32.05 2kjb n HIS 100 CO 0.00 0.00 0.00 -1.25 0.46 0.00 0.00 176.34 175.55 2kjb s PRO 101 N 0.23 3.26 1.08 1.57 0.04 -1.26 -5.01 135.00 134.92 2kjb s PRO 101 Ca 0.22 0.51 -0.18 0.00 0.04 0.00 0.00 61.00 61.58 2kjb s PRO 101 Cb 0.29 -4.14 0.25 0.00 0.04 0.00 0.00 34.50 30.94 2kjb s PRO 101 CO -0.07 -1.98 1.26 -1.59 0.04 0.00 0.00 177.00 174.66 2kjb s LYS 102 N 5.60 -0.32 0.00 4.56 -2.85 -1.26 -5.34 119.74 120.13 2kjb s LYS 102 Ca 0.54 -0.37 0.00 0.00 -1.00 0.00 0.00 55.97 55.14 2kjb s LYS 102 Cb -0.11 -1.73 0.00 0.00 -2.06 0.00 0.00 37.83 33.93 2kjb s LYS 102 CO 0.25 -3.06 0.00 -1.91 0.10 0.00 0.00 175.35 170.73