#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 -0.09 0.00 3.41 -1.32 -1.26 -5.02 115.64 111.36 2kjb s THR 10 Ca 0.00 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.48 2kjb s THR 10 Cb 0.00 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.99 2kjb s THR 10 CO 0.00 0.00 0.00 -0.90 -2.21 0.00 0.00 174.62 171.51 2kjb n ASP 11 N 4.17 0.00 -0.07 8.08 5.68 -1.26 -4.79 116.55 128.37 2kjb n ASP 11 Ca -0.18 0.00 -0.14 0.00 -0.50 0.00 0.00 54.79 53.97 2kjb n ASP 11 Cb 0.57 0.00 -0.05 0.00 -1.14 0.00 0.00 41.12 40.51 2kjb n ASP 11 CO 0.00 0.00 0.00 0.41 -1.33 0.00 0.00 177.20 176.28 2kjb n THR 12 N 0.00 1.04 0.11 2.12 -1.04 -1.26 -4.62 114.28 110.63 2kjb n THR 12 Ca 0.00 -0.08 -0.02 0.00 -2.04 0.00 0.00 64.05 61.91 2kjb n THR 12 Cb 0.00 -1.82 0.22 0.00 -1.82 0.00 0.00 70.33 66.92 2kjb n THR 12 CO 0.00 0.00 0.00 0.25 -0.64 0.00 0.00 175.07 174.68 2kjb h LEU 13 N -0.58 0.18 -1.05 -4.42 5.85 -1.97 -2.66 115.31 110.66 2kjb h LEU 13 Ca -0.29 -0.08 0.00 0.00 0.84 0.00 0.00 57.88 58.35 2kjb h LEU 13 Cb 1.12 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 42.10 2kjb h LEU 13 CO -0.17 0.62 0.20 1.21 -0.34 0.00 0.00 178.44 179.95 2kjb n GLU 14 N -3.99 0.11 0.03 1.25 2.13 -1.26 -2.00 120.64 116.91 2kjb n GLU 14 Ca -0.02 0.59 -0.04 0.00 0.66 0.00 0.00 57.16 58.35 2kjb n GLU 14 Cb 0.50 -2.04 -0.02 0.00 0.27 0.00 0.00 31.44 30.15 2kjb n GLU 14 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 2kjb h ARG 15 N 0.00 -0.17 0.00 5.31 3.08 -1.74 -3.06 114.38 117.80 2kjb h ARG 15 Ca 0.00 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.06 2kjb h ARG 15 Cb 0.40 0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.49 2kjb h ARG 15 CO 0.00 -0.04 0.00 -0.39 -1.07 0.00 0.00 179.97 178.47 2kjb h VAL 16 N -1.04 0.00 0.15 2.04 -1.51 -1.57 -1.23 116.25 113.09 2kjb h VAL 16 Ca -0.02 -0.04 -0.30 0.00 -1.23 0.00 0.00 66.70 65.11 2kjb h VAL 16 Cb 0.21 0.62 0.03 0.00 -2.13 0.00 0.00 31.29 30.02 2kjb h VAL 16 CO 0.03 0.00 -1.29 0.71 -1.23 0.00 0.00 177.57 175.79 2kjb h THR 17 N 0.00 1.31 0.00 7.19 1.35 -1.54 -3.21 112.91 118.01 2kjb h THR 17 Ca 0.00 -2.59 -0.02 0.00 -0.55 0.00 0.00 66.41 63.25 2kjb h THR 17 Cb 0.05 2.80 -0.00 0.00 -1.73 0.00 0.00 68.15 69.27 2kjb h THR 17 CO 0.00 0.78 -0.10 -0.08 -0.25 0.00 0.00 175.52 175.87 2kjb h GLU 18 N 0.22 0.00 0.12 4.72 4.81 -1.11 -0.99 114.58 122.35 2kjb h GLU 18 Ca -0.20 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.03 2kjb h GLU 18 Cb 1.97 0.00 0.00 0.00 0.63 0.00 0.00 28.75 31.36 2kjb h GLU 18 CO 0.24 0.10 -0.06 0.82 -0.73 0.00 0.00 179.01 179.38 2kjb h ILE 19 N 0.00 0.00 -0.82 2.32 2.04 -1.55 -2.48 117.51 117.01 2kjb h ILE 19 Ca -0.00 -0.11 0.07 0.00 1.00 0.00 0.00 64.86 65.82 2kjb h ILE 19 Cb 0.23 0.00 -0.06 0.00 -0.74 0.00 0.00 36.82 36.24 2kjb h ILE 19 CO 0.01 0.00 0.49 -0.26 0.00 0.00 0.00 178.15 178.39 2kjb h PHE 20 N -0.28 0.90 -0.48 1.37 0.04 -1.57 -0.83 116.94 116.09 2kjb h PHE 20 Ca -0.02 0.03 0.06 0.00 2.80 0.00 0.00 57.97 60.84 2kjb h PHE 20 Cb 0.13 -0.28 -0.03 0.00 2.20 0.00 0.00 35.95 37.97 2kjb h PHE 20 CO 0.09 0.42 0.32 -0.22 -0.60 0.00 0.00 178.31 178.32 2kjb h LYS 21 N 0.87 0.39 -0.95 1.51 1.63 -1.28 -1.55 116.57 117.17 2kjb h LYS 21 Ca 0.37 -0.02 0.02 0.00 -0.85 0.00 0.00 60.65 60.17 2kjb h LYS 21 Cb 0.25 -0.09 -0.05 0.00 -0.60 0.00 0.00 32.23 31.74 2kjb h LYS 21 CO -0.20 0.26 0.63 0.00 -3.45 0.00 0.00 179.45 176.68 2kjb h ALA 22 N 1.74 1.22 -2.34 5.00 0.00 -0.65 -3.43 119.26 120.80 2kjb h ALA 22 Ca 0.21 -0.06 -0.54 0.00 0.00 0.00 0.00 54.91 54.52 2kjb h ALA 22 Cb 0.31 -0.38 0.20 0.00 0.00 0.00 0.00 17.79 17.93 2kjb h ALA 22 CO -0.05 0.58 -0.18 1.28 0.00 0.00 0.00 179.25 180.88 2kjb n LEU 23 N -4.43 1.71 0.00 0.00 4.77 -0.59 -4.92 117.00 113.54 2kjb n LEU 23 Ca 0.11 0.45 0.00 0.00 -0.03 0.00 0.00 56.01 56.54 2kjb n LEU 23 Cb 0.03 -1.33 0.00 0.00 -2.33 0.00 0.00 43.42 39.79 2kjb n LEU 23 CO 0.36 -2.82 0.00 0.61 -1.33 0.00 0.00 177.39 174.21 2kjb n GLY 24 N 1.07 -1.31 2.07 -0.72 0.00 -1.26 -5.06 105.19 99.98 2kjb n GLY 24 Ca 0.10 0.61 -0.18 0.00 0.00 0.00 0.00 46.02 46.55 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 -3.23 -0.13 1.61 8.00 -1.26 -4.99 116.55 116.55 2kjb n ASP 25 Ca 0.00 -0.52 -0.23 0.00 0.71 0.00 0.00 54.79 54.75 2kjb n ASP 25 Cb 0.00 -0.62 -0.11 0.00 -0.02 0.00 0.00 41.12 40.37 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 -4.64 0.02 0.47 1.24 4.19 -1.26 -4.33 117.16 112.85 2kjb n TYR 26 Ca 0.08 0.01 0.03 0.00 3.31 0.00 0.00 57.90 61.32 2kjb n TYR 26 Cb 0.35 -1.00 0.15 0.00 0.49 0.00 0.00 39.34 39.33 2kjb n TYR 26 CO 0.00 0.00 0.00 0.09 0.91 0.00 0.00 176.86 177.86 2kjb n ASN 27 N -3.69 0.00 -0.02 2.98 4.13 -1.26 -3.56 115.26 113.83 2kjb n ASN 27 Ca -0.50 -0.31 -0.10 0.00 1.68 0.00 0.00 54.58 55.36 2kjb n ASN 27 Cb 0.95 0.00 -0.04 0.00 -1.54 0.00 0.00 39.78 39.15 2kjb n ASN 27 CO 0.00 0.00 0.00 0.03 0.28 0.00 0.00 177.26 177.57 2kjb h ARG 28 N 0.00 -0.36 -0.02 3.52 2.47 -1.96 -2.49 114.38 115.53 2kjb h ARG 28 Ca 0.00 0.02 -0.18 0.00 -1.26 0.00 0.00 59.98 58.56 2kjb h ARG 28 Cb 0.00 0.08 -0.01 0.00 -1.65 0.00 0.00 29.97 28.39 2kjb h ARG 28 CO 0.00 -0.24 -0.79 0.82 0.56 0.00 0.00 179.97 180.31 2kjb h ILE 29 N -0.38 1.45 0.00 2.04 2.04 -1.91 -3.23 117.51 117.52 2kjb h ILE 29 Ca 0.11 -2.41 0.00 0.00 1.00 0.00 0.00 64.86 63.56 2kjb h ILE 29 Cb 0.55 2.31 0.00 0.00 -0.74 0.00 0.00 36.82 38.95 2kjb h ILE 29 CO -0.40 0.71 0.00 0.54 0.00 0.00 0.00 178.15 179.00 2kjb n ARG 30 N -3.73 0.00 -0.29 2.37 1.74 -0.95 -1.23 116.66 114.58 2kjb n ARG 30 Ca -0.03 0.66 0.10 0.00 -0.77 0.00 0.00 57.85 57.80 2kjb n ARG 30 Cb 0.75 -1.34 0.33 0.00 -1.02 0.00 0.00 32.46 31.18 2kjb n ARG 30 CO 0.00 0.00 0.00 -0.84 -1.52 0.00 0.00 177.63 175.27 2kjb h ILE 31 N 0.00 0.89 -0.67 0.55 3.07 -1.70 0.74 117.51 120.39 2kjb h ILE 31 Ca 0.00 -0.28 0.17 0.00 1.55 0.00 0.00 64.86 66.30 2kjb h ILE 31 Cb 0.00 0.01 -0.03 0.00 -0.27 0.00 0.00 36.82 36.53 2kjb h ILE 31 CO 0.00 0.15 0.47 -0.03 -1.05 0.00 0.00 178.15 177.69 2kjb h MET 32 N 0.80 0.15 0.00 0.16 4.05 -1.41 0.34 114.93 119.02 2kjb h MET 32 Ca 0.45 -0.01 -0.09 0.00 -0.28 0.00 0.00 59.70 59.77 2kjb h MET 32 Cb 0.58 -0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 31.34 2kjb h MET 32 CO -0.21 0.10 -0.42 1.49 0.23 0.00 0.00 176.91 178.09 2kjb h GLU 33 N 0.15 0.00 0.07 0.39 4.81 0.60 -3.07 114.58 117.53 2kjb h GLU 33 Ca 0.32 0.00 -0.24 0.00 -0.13 0.00 0.00 59.36 59.32 2kjb h GLU 33 Cb 1.07 0.00 0.02 0.00 0.63 0.00 0.00 28.75 30.47 2kjb h GLU 33 CO -0.05 0.42 -0.97 1.25 -0.73 0.00 0.00 179.01 178.93 2kjb h LEU 34 N 0.00 0.73 -1.67 1.64 5.85 -0.30 -3.24 115.31 118.32 2kjb h LEU 34 Ca -0.00 -0.81 -0.03 0.00 0.84 0.00 0.00 57.88 57.87 2kjb h LEU 34 Cb 1.05 -0.23 -0.00 0.00 0.37 0.00 0.00 40.66 41.85 2kjb h LEU 34 CO 0.06 1.46 -0.16 -0.07 -0.34 0.00 0.00 178.44 179.39 2kjb h LEU 35 N 0.09 0.00 -2.24 2.25 3.38 -1.44 0.21 115.31 117.55 2kjb h LEU 35 Ca -0.14 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 2kjb h LEU 35 Cb 1.68 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.43 2kjb h LEU 35 CO 0.19 0.16 -0.03 0.77 0.09 0.00 0.00 178.44 179.62 2kjb h SER 36 N 0.00 0.00 0.00 -0.43 4.64 -1.56 -3.32 113.55 112.88 2kjb h SER 36 Ca -0.00 0.00 -0.23 0.00 -0.47 0.00 0.00 61.79 61.09 2kjb h SER 36 Cb 0.46 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 62.40 2kjb h SER 36 CO 0.02 0.03 -0.40 1.33 -0.87 0.00 0.00 176.83 176.95 2kjb n VAL 37 N -3.27 0.00 0.00 0.95 0.24 -0.77 -5.07 118.33 110.41 2kjb n VAL 37 Ca -0.02 -1.50 0.00 0.00 -2.04 0.00 0.00 64.34 60.79 2kjb n VAL 37 Cb 0.18 1.27 0.00 0.00 -1.47 0.00 0.00 33.84 33.82 2kjb n VAL 37 CO 0.00 0.00 0.00 -1.20 -2.14 0.00 0.00 176.83 173.49 2kjb n SER 38 N -0.08 0.00 -4.86 -1.34 7.64 0.67 -4.98 113.62 110.67 2kjb n SER 38 Ca 0.02 0.00 -0.31 0.00 1.01 0.00 0.00 58.87 59.58 2kjb n SER 38 Cb 0.77 0.00 -0.04 0.00 -1.01 0.00 0.00 64.21 63.93 2kjb n SER 38 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 2kjb s GLU 39 N 0.00 3.90 0.34 1.43 0.41 -1.26 -3.75 118.70 119.77 2kjb s GLU 39 Ca 0.00 0.64 -0.17 0.00 -0.41 0.00 0.00 54.97 55.03 2kjb s GLU 39 Cb 0.00 -2.36 0.06 0.00 -1.78 0.00 0.00 34.13 30.06 2kjb s GLU 39 CO 0.00 -0.00 0.86 0.00 -0.49 0.00 0.00 175.26 175.63 2kjb s ALA 40 N -2.27 -0.94 0.88 5.21 0.00 -1.26 -5.09 121.76 118.30 2kjb s ALA 40 Ca 0.54 -0.68 -0.04 0.00 0.00 0.00 0.00 51.96 51.77 2kjb s ALA 40 Cb -0.10 0.69 0.07 0.00 0.00 0.00 0.00 23.12 23.78 2kjb s ALA 40 CO 0.26 -1.00 0.43 -1.13 0.00 0.00 0.00 175.76 174.31 2kjb n SER 41 N -1.45 0.14 0.10 0.00 3.41 -1.26 -4.79 113.62 109.77 2kjb n SER 41 Ca -0.07 -1.22 -0.20 0.00 -0.26 0.00 0.00 58.87 57.12 2kjb n SER 41 Cb 0.60 -0.32 -0.12 0.00 -0.26 0.00 0.00 64.21 64.11 2kjb n SER 41 CO 0.00 0.00 0.00 0.58 -0.16 0.00 0.00 175.04 175.46 2kjb h VAL 42 N -1.07 1.35 0.00 -3.33 2.07 -2.00 -3.24 116.25 110.04 2kjb h VAL 42 Ca -0.14 -2.64 0.00 0.00 0.82 0.00 0.00 66.70 64.74 2kjb h VAL 42 Cb 0.41 2.78 0.00 0.00 -1.52 0.00 0.00 31.29 32.96 2kjb h VAL 42 CO 0.11 0.79 -0.01 1.23 0.02 0.00 0.00 177.57 179.71 2kjb h GLY 43 N 0.71 0.00 -0.69 2.17 0.00 -1.96 -3.20 103.07 100.10 2kjb h GLY 43 Ca -0.17 0.00 0.12 0.00 0.00 0.00 0.00 47.33 47.27 2kjb h GLY 43 CO 0.23 0.00 -0.41 0.45 0.00 0.00 0.00 176.54 176.81 2kjb h HIS 44 N -0.94 -1.18 -0.82 5.60 -0.00 -1.97 1.16 115.15 117.00 2kjb h HIS 44 Ca 0.00 0.09 0.16 0.00 -0.00 0.00 0.00 60.37 60.62 2kjb h HIS 44 Cb 0.01 0.62 -0.06 0.00 -0.00 0.00 0.00 27.41 27.99 2kjb h HIS 44 CO -0.01 -0.40 0.54 0.97 -0.00 0.00 0.00 177.93 179.04 2kjb h ILE 45 N -0.11 0.79 0.17 2.45 2.10 -1.73 0.11 117.51 121.29 2kjb h ILE 45 Ca 0.25 -0.17 -0.01 0.00 1.08 0.00 0.00 64.86 66.01 2kjb h ILE 45 Cb 0.56 0.24 0.00 0.00 -1.09 0.00 0.00 36.82 36.53 2kjb h ILE 45 CO -0.81 0.09 -0.08 -1.28 -1.08 0.00 0.00 178.15 174.99 2kjb h SER 46 N 0.50 -0.20 -0.39 2.19 0.87 0.10 -2.97 113.55 113.66 2kjb h SER 46 Ca 0.41 0.01 0.08 0.00 -1.23 0.00 0.00 61.79 61.06 2kjb h SER 46 Cb 0.87 0.05 -0.07 0.00 -0.44 0.00 0.00 62.40 62.80 2kjb h SER 46 CO -0.16 0.23 -0.11 -0.74 -0.53 0.00 0.00 176.83 175.53 2kjb h HIS 47 N -0.98 -0.23 0.41 2.24 -0.00 0.52 0.38 115.15 117.49 2kjb h HIS 47 Ca -0.02 0.04 -0.01 0.00 -0.00 0.00 0.00 60.37 60.37 2kjb h HIS 47 Cb 0.18 0.16 -0.01 0.00 -0.00 0.00 0.00 27.41 27.74 2kjb h HIS 47 CO 0.00 -0.18 -0.36 1.96 -0.00 0.00 0.00 177.93 179.36 2kjb h GLN 48 N -0.01 -0.73 0.00 5.26 4.20 -0.93 -1.12 115.11 121.78 2kjb h GLN 48 Ca 0.19 0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.95 2kjb h GLN 48 Cb 0.30 0.17 0.00 0.00 0.30 0.00 0.00 27.48 28.24 2kjb h GLN 48 CO -0.40 -0.49 0.00 1.28 -0.67 0.00 0.00 178.83 178.55 2kjb n LEU 49 N -4.59 0.00 -2.28 1.46 4.32 -1.12 -4.76 117.00 110.02 2kjb n LEU 49 Ca -0.09 0.00 -0.19 0.00 -0.02 0.00 0.00 56.01 55.71 2kjb n LEU 49 Cb 0.34 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.14 2kjb n LEU 49 CO 0.20 0.00 -0.18 0.59 -1.22 0.00 0.00 177.39 176.78 2kjb n ASN 50 N -0.66 -5.49 -4.83 -1.43 4.13 -0.42 -5.00 115.26 101.55 2kjb n ASN 50 Ca 0.02 -0.08 -0.30 0.00 1.68 0.00 0.00 54.58 55.91 2kjb n ASN 50 Cb 0.01 -4.49 -0.05 0.00 -1.54 0.00 0.00 39.78 33.70 2kjb n ASN 50 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 2kjb s LEU 51 N -5.56 4.00 -0.42 3.41 1.43 0.12 -4.99 118.68 116.68 2kjb s LEU 51 Ca 0.07 0.07 -0.29 0.00 -1.03 0.00 0.00 54.13 52.95 2kjb s LEU 51 Cb -0.03 -2.65 0.02 0.00 0.03 0.00 0.00 46.19 43.56 2kjb s LEU 51 CO 0.08 0.15 1.22 -0.44 0.23 0.00 0.00 176.35 177.60 2kjb s SER 52 N -2.55 6.60 0.00 2.29 0.01 -1.26 -3.88 113.70 114.91 2kjb s SER 52 Ca 0.31 0.74 0.00 0.00 1.31 0.00 0.00 55.95 58.31 2kjb s SER 52 Cb -0.12 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.56 2kjb s SER 52 CO 0.24 -1.23 0.67 0.00 0.41 0.00 0.00 173.24 173.34 2kjb n GLN 53 N 7.70 0.00 0.08 12.44 10.64 -1.26 -0.66 117.38 146.32 2kjb n GLN 53 Ca 0.14 0.21 -0.21 0.00 -1.83 0.00 0.00 57.00 55.31 2kjb n GLN 53 Cb 0.48 -1.55 -0.14 0.00 -0.86 0.00 0.00 30.24 28.17 2kjb n GLN 53 CO 0.00 0.00 0.00 1.03 -1.83 0.00 0.00 177.06 176.26 2kjb h SER 54 N 0.00 0.68 0.49 2.61 0.87 -1.97 -3.30 113.55 112.93 2kjb h SER 54 Ca 0.00 -0.89 -0.30 0.00 -1.23 0.00 0.00 61.79 59.37 2kjb h SER 54 Cb 0.10 -0.22 0.01 0.00 -0.44 0.00 0.00 62.40 61.86 2kjb h SER 54 CO 0.00 1.51 -1.36 0.78 -0.53 0.00 0.00 176.83 177.22 2kjb h ASN 55 N -0.05 0.56 -0.22 6.23 4.21 -1.29 -3.35 115.58 121.66 2kjb h ASN 55 Ca -0.17 -0.62 0.03 0.00 1.21 0.00 0.00 56.30 56.75 2kjb h ASN 55 Cb 1.80 -0.18 -0.05 0.00 -1.12 0.00 0.00 38.32 38.77 2kjb h ASN 55 CO 0.20 1.49 -0.32 0.58 -1.29 0.00 0.00 177.43 178.09 2kjb h VAL 56 N 0.10 0.00 -0.91 2.81 2.07 -1.57 1.01 116.25 119.76 2kjb h VAL 56 Ca -0.19 0.00 0.25 0.00 0.82 0.00 0.00 66.70 67.58 2kjb h VAL 56 Cb 2.04 0.00 -0.16 0.00 -1.52 0.00 0.00 31.29 31.65 2kjb h VAL 56 CO 0.22 0.00 0.13 0.77 0.02 0.00 0.00 177.57 178.71 2kjb h SER 57 N -0.23 -0.24 0.36 0.57 4.64 -1.72 1.39 113.55 118.32 2kjb h SER 57 Ca 0.04 0.24 -0.13 0.00 -0.47 0.00 0.00 61.79 61.47 2kjb h SER 57 Cb 0.34 0.37 -0.01 0.00 -0.31 0.00 0.00 62.40 62.79 2kjb h SER 57 CO -0.33 -0.26 -0.53 0.45 -0.87 0.00 0.00 176.83 175.28 2kjb h HIS 58 N 0.09 0.24 0.77 4.77 -0.00 -1.20 -2.81 115.15 117.02 2kjb h HIS 58 Ca 0.57 -0.08 -0.04 0.00 -0.00 0.00 0.00 60.37 60.82 2kjb h HIS 58 Cb 1.17 -0.05 0.01 0.00 -0.00 0.00 0.00 27.41 28.54 2kjb h HIS 58 CO -0.37 0.69 -0.37 0.37 -0.00 0.00 0.00 177.93 178.24 2kjb h GLN 59 N 0.15 -1.00 -0.97 2.45 4.15 0.98 -3.08 115.11 117.79 2kjb h GLN 59 Ca 0.00 0.07 0.14 0.00 0.77 0.00 0.00 58.65 59.63 2kjb h GLN 59 Cb 0.99 0.23 -0.08 0.00 0.21 0.00 0.00 27.48 28.83 2kjb h GLN 59 CO 0.08 -0.66 0.61 -0.07 -1.93 0.00 0.00 178.83 176.86 2kjb h LEU 60 N -1.24 0.81 -0.39 -2.39 3.38 -0.97 -2.46 115.31 112.04 2kjb h LEU 60 Ca -0.11 0.05 0.05 0.00 0.09 0.00 0.00 57.88 57.96 2kjb h LEU 60 Cb 0.81 -0.10 -0.08 0.00 0.09 0.00 0.00 40.66 41.38 2kjb h LEU 60 CO 0.17 0.40 -0.51 0.50 0.09 0.00 0.00 178.44 179.09 2kjb h LYS 61 N 0.85 -0.34 -0.11 1.13 3.64 -1.41 0.32 116.57 120.64 2kjb h LYS 61 Ca 0.50 0.02 0.02 0.00 -1.27 0.00 0.00 60.65 59.92 2kjb h LYS 61 Cb 0.65 0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 32.52 2kjb h LYS 61 CO -0.27 -0.23 -0.20 1.25 -2.27 0.00 0.00 179.45 177.74 2kjb h LEU 62 N -0.36 -0.65 -0.70 5.20 5.85 -1.40 0.15 115.31 123.41 2kjb h LEU 62 Ca 0.07 0.08 0.13 0.00 0.84 0.00 0.00 57.88 59.00 2kjb h LEU 62 Cb 0.54 0.26 -0.13 0.00 0.37 0.00 0.00 40.66 41.70 2kjb h LEU 62 CO -0.56 -0.15 -0.25 -0.07 -0.34 0.00 0.00 178.44 177.07 2kjb h LEU 63 N -0.16 -0.91 0.25 2.25 4.07 -1.42 0.28 115.31 119.67 2kjb h LEU 63 Ca 0.02 0.23 0.00 0.00 0.08 0.00 0.00 57.88 58.21 2kjb h LEU 63 Cb 0.22 0.52 -0.03 0.00 1.08 0.00 0.00 40.66 42.45 2kjb h LEU 63 CO -0.19 -0.27 -0.45 0.11 -1.08 0.00 0.00 178.44 176.56 2kjb h LYS 64 N -0.06 -0.72 -0.64 1.13 1.57 0.49 0.27 116.57 118.60 2kjb h LYS 64 Ca 0.31 0.05 0.18 0.00 -1.87 0.00 0.00 60.65 59.31 2kjb h LYS 64 Cb 0.55 0.16 -0.03 0.00 0.08 0.00 0.00 32.23 32.99 2kjb h LYS 64 CO -0.74 -0.48 0.45 1.03 -0.57 0.00 0.00 179.45 179.14 2kjb h SER 65 N -0.75 0.05 0.63 0.86 0.87 0.17 0.78 113.55 116.16 2kjb h SER 65 Ca -0.03 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.54 2kjb h SER 65 Cb 0.70 -0.01 0.00 0.00 -0.44 0.00 0.00 62.40 62.65 2kjb h SER 65 CO -0.16 0.03 0.00 0.52 -0.53 0.00 0.00 176.83 176.69 2kjb n VAL 66 N -4.37 0.00 -1.28 2.23 0.31 0.89 -4.88 118.33 111.23 2kjb n VAL 66 Ca 0.12 0.00 -0.10 0.00 -0.01 0.00 0.00 64.34 64.36 2kjb n VAL 66 Cb 0.67 -0.50 -0.04 0.00 -0.91 0.00 0.00 33.84 33.06 2kjb n VAL 66 CO 0.00 0.00 0.00 1.57 -1.32 0.00 0.00 176.83 177.08 2kjb n HIS 67 N -1.32 0.00 1.83 3.52 -0.00 0.27 -4.87 115.22 114.65 2kjb n HIS 67 Ca 0.13 0.00 0.15 0.00 0.46 0.00 0.00 57.72 58.47 2kjb n HIS 67 Cb 0.26 -1.91 0.83 0.00 -0.12 0.00 0.00 29.99 29.05 2kjb n HIS 67 CO 0.00 0.00 0.00 -0.11 0.46 0.00 0.00 176.34 176.69 2kjb n LEU 68 N -1.10 0.32 -3.64 0.27 0.00 -0.10 -4.83 117.00 107.93 2kjb n LEU 68 Ca -0.10 -0.08 -0.16 0.00 0.00 0.00 0.00 56.01 55.68 2kjb n LEU 68 Cb 0.33 -0.03 -0.07 0.00 0.00 0.00 0.00 43.42 43.65 2kjb n LEU 68 CO 0.15 0.05 0.25 0.68 0.00 0.00 0.00 177.39 178.52 2kjb s VAL 69 N -2.07 0.02 -0.24 1.96 -7.23 -1.25 -4.96 120.40 106.64 2kjb s VAL 69 Ca 0.44 -0.20 -0.08 0.00 -1.81 0.00 0.00 61.98 60.33 2kjb s VAL 69 Cb 0.22 -0.82 -0.03 0.00 0.56 0.00 0.00 36.38 36.31 2kjb s VAL 69 CO 0.38 -0.11 0.08 -0.75 -0.31 0.00 0.00 175.10 174.39 2kjb s LYS 70 N -1.09 3.75 0.64 4.82 2.20 -0.97 -4.73 119.74 124.36 2kjb s LYS 70 Ca -0.11 -0.43 -0.03 0.00 -0.36 0.00 0.00 55.97 55.04 2kjb s LYS 70 Cb -0.03 -3.34 0.05 0.00 -1.51 0.00 0.00 37.83 33.01 2kjb s LYS 70 CO 0.07 -0.09 0.91 0.00 -0.36 0.00 0.00 175.35 175.88 2kjb s ALA 71 N 1.37 3.48 -0.21 3.13 0.00 -1.26 -1.80 121.76 126.47 2kjb s ALA 71 Ca 0.05 -1.11 -0.15 0.00 0.00 0.00 0.00 51.96 50.76 2kjb s ALA 71 Cb -0.15 -2.37 0.06 0.00 0.00 0.00 0.00 23.12 20.66 2kjb s ALA 71 CO 0.04 -1.07 0.53 0.21 0.00 0.00 0.00 175.76 175.48 2kjb s LYS 72 N -5.04 0.57 -0.36 0.00 2.20 -1.16 -4.89 119.74 111.07 2kjb s LYS 72 Ca 0.59 0.86 -0.20 0.00 -0.36 0.00 0.00 55.97 56.86 2kjb s LYS 72 Cb -0.11 0.17 0.00 0.00 -1.51 0.00 0.00 37.83 36.39 2kjb s LYS 72 CO 0.42 -0.12 0.63 1.03 -0.36 0.00 0.00 175.35 176.95 2kjb s ARG 73 N 0.92 3.67 -0.01 4.03 3.00 -1.26 -1.90 118.95 127.40 2kjb s ARG 73 Ca -0.05 0.04 0.00 0.00 0.00 0.00 0.00 55.73 55.72 2kjb s ARG 73 Cb -0.05 -3.81 0.02 0.00 0.00 0.00 0.00 34.95 31.10 2kjb s ARG 73 CO -0.08 -0.73 0.01 -0.65 0.00 0.00 0.00 175.30 173.85 2kjb s GLN 74 N 2.69 0.08 0.00 3.54 -0.21 -1.21 -4.97 119.66 119.58 2kjb s GLN 74 Ca 0.24 0.07 0.00 0.00 0.02 0.00 0.00 55.36 55.69 2kjb s GLN 74 Cb -0.15 -0.23 0.00 0.00 1.00 0.00 0.00 33.01 33.63 2kjb s GLN 74 CO 0.15 -0.09 0.00 0.41 -2.12 0.00 0.00 175.29 173.64 2kjb n GLY 75 N 3.72 0.47 2.14 3.09 0.00 -1.26 -3.35 105.19 110.01 2kjb n GLY 75 Ca -0.22 0.22 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 7.27 -1.26 -5.13 117.38 119.87 2kjb n GLN 76 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 2kjb n GLN 76 Cb 0.00 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.65 2kjb n GLN 76 CO 0.00 0.00 0.00 0.45 0.07 0.00 0.00 177.06 177.58 2kjb n SER 77 N -3.15 -1.19 -3.76 1.69 2.88 -1.21 -5.02 113.62 103.86 2kjb n SER 77 Ca 0.00 -0.13 -0.30 0.00 -1.33 0.00 0.00 58.87 57.12 2kjb n SER 77 Cb 0.00 0.00 -0.15 0.00 -0.75 0.00 0.00 64.21 63.31 2kjb n SER 77 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2kjb s MET 78 N -2.17 0.79 -0.39 -1.46 0.23 -1.26 -3.33 119.30 111.71 2kjb s MET 78 Ca 0.00 -1.03 -0.29 0.00 -1.03 0.00 0.00 55.69 53.34 2kjb s MET 78 Cb 0.00 -2.09 0.01 0.00 -1.53 0.00 0.00 34.83 31.22 2kjb s MET 78 CO 0.00 -0.92 1.35 0.42 -2.03 0.00 0.00 175.02 173.84 2kjb s ILE 79 N 1.60 3.99 0.27 3.16 -1.09 -0.80 -4.81 121.20 123.52 2kjb s ILE 79 Ca 0.08 1.04 -0.30 0.00 -2.23 0.00 0.00 60.65 59.24 2kjb s ILE 79 Cb -0.17 -4.24 -0.09 0.00 -1.58 0.00 0.00 42.46 36.37 2kjb s ILE 79 CO -0.21 -0.72 1.04 -0.31 -1.23 0.00 0.00 174.94 173.50 2kjb s TYR 80 N 5.07 3.73 -0.06 3.97 2.02 -1.26 -2.98 117.35 127.84 2kjb s TYR 80 Ca 0.58 1.78 -0.19 0.00 -0.37 0.00 0.00 57.07 58.87 2kjb s TYR 80 Cb -0.14 -3.16 0.04 0.00 -0.40 0.00 0.00 41.96 38.30 2kjb s TYR 80 CO 0.30 -0.16 0.44 -1.54 -1.57 0.00 0.00 175.55 173.02 2kjb s SER 81 N -1.01 -0.37 0.72 2.29 1.04 -0.75 -4.91 113.70 110.71 2kjb s SER 81 Ca 0.43 0.43 0.00 0.00 0.48 0.00 0.00 55.95 57.29 2kjb s SER 81 Cb -0.29 0.50 0.00 0.00 0.10 0.00 0.00 66.02 66.33 2kjb s SER 81 CO 0.37 -0.43 0.00 0.18 0.98 0.00 0.00 173.24 174.34 2kjb n LEU 82 N 1.50 0.00 0.00 2.42 4.77 -1.26 -2.28 117.00 122.14 2kjb n LEU 82 Ca -0.19 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.79 2kjb n LEU 82 Cb 0.56 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.65 2kjb n LEU 82 CO 0.20 -0.75 0.00 -0.67 -1.33 0.00 0.00 177.39 174.85 2kjb n ASP 83 N -2.16 0.00 -4.77 -1.43 -0.08 -1.26 -4.63 116.55 102.23 2kjb n ASP 83 Ca 0.00 0.00 -0.40 0.00 -1.51 0.00 0.00 54.79 52.88 2kjb n ASP 83 Cb 0.00 0.00 -0.03 0.00 2.34 0.00 0.00 41.12 43.43 2kjb n ASP 83 CO 0.00 0.00 0.00 -1.81 0.12 0.00 0.00 177.20 175.51 2kjb s ASP 84 N -1.00 6.86 -0.02 1.67 1.01 -1.26 -4.94 116.67 118.98 2kjb s ASP 84 Ca 0.00 2.41 0.18 0.00 0.71 0.00 0.00 52.55 55.86 2kjb s ASP 84 Cb 0.00 -2.63 -0.27 0.00 1.01 0.00 0.00 42.92 41.03 2kjb s ASP 84 CO 0.00 -0.45 0.42 -0.38 0.21 0.00 0.00 175.17 174.97 2kjb n ILE 85 N 0.66 0.00 0.11 0.77 2.08 -1.26 -4.49 119.36 117.23 2kjb n ILE 85 Ca 0.01 -0.39 -0.23 0.00 0.56 0.00 0.00 62.75 62.70 2kjb n ILE 85 Cb 0.45 0.15 -0.15 0.00 -0.75 0.00 0.00 39.64 39.33 2kjb n ILE 85 CO 0.00 0.00 0.00 0.45 0.56 0.00 0.00 176.55 177.56 2kjb h HIS 86 N 0.00 0.87 -1.14 1.39 3.86 -1.99 -3.26 115.15 114.88 2kjb h HIS 86 Ca 0.00 -0.62 0.37 0.00 -1.16 0.00 0.00 60.37 58.97 2kjb h HIS 86 Cb 0.80 -0.04 -0.14 0.00 1.06 0.00 0.00 27.41 29.09 2kjb h HIS 86 CO 0.00 1.47 0.70 0.28 0.86 0.00 0.00 177.93 181.24 2kjb h VAL 87 N 0.03 0.21 0.00 2.45 2.07 -1.99 1.46 116.25 120.48 2kjb h VAL 87 Ca -0.21 -0.07 -0.19 0.00 0.82 0.00 0.00 66.70 67.05 2kjb h VAL 87 Cb 1.97 0.01 -0.03 0.00 -1.52 0.00 0.00 31.29 31.71 2kjb h VAL 87 CO 0.23 0.04 -0.93 0.00 0.02 0.00 0.00 177.57 176.93 2kjb h ALA 88 N 1.74 0.45 0.07 1.67 0.00 -1.83 -2.87 119.26 118.48 2kjb h ALA 88 Ca 0.77 -0.84 -0.15 0.00 0.00 0.00 0.00 54.91 54.68 2kjb h ALA 88 Cb 2.10 -0.15 0.02 0.00 0.00 0.00 0.00 17.79 19.76 2kjb h ALA 88 CO -0.51 1.16 -0.65 1.15 0.00 0.00 0.00 179.25 180.40 2kjb h THR 89 N 0.00 1.50 0.00 0.00 2.02 0.16 -3.11 112.91 113.49 2kjb h THR 89 Ca -0.01 -2.33 -0.06 0.00 0.77 0.00 0.00 66.41 64.79 2kjb h THR 89 Cb 1.66 2.98 -0.01 0.00 -1.74 0.00 0.00 68.15 71.04 2kjb h THR 89 CO 0.12 0.66 -0.28 0.00 0.37 0.00 0.00 175.52 176.39 2kjb h MET 90 N -0.33 0.00 0.26 6.66 -0.00 0.04 -2.90 114.93 118.67 2kjb h MET 90 Ca -0.10 0.00 -0.01 0.00 -0.00 0.00 0.00 59.70 59.58 2kjb h MET 90 Cb 1.44 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 33.05 2kjb h MET 90 CO 0.12 0.28 -0.12 1.25 -0.00 0.00 0.00 176.91 178.44 2kjb h LEU 91 N 0.00 -0.29 -1.96 -0.10 5.85 -1.58 -3.09 115.31 114.13 2kjb h LEU 91 Ca -0.00 0.01 0.36 0.00 0.84 0.00 0.00 57.88 59.08 2kjb h LEU 91 Cb 0.70 0.08 -0.05 0.00 0.37 0.00 0.00 40.66 41.75 2kjb h LEU 91 CO 0.04 -0.05 0.88 0.50 -0.34 0.00 0.00 178.44 179.46 2kjb h LYS 92 N -0.66 0.02 -0.31 1.25 1.63 -1.61 1.08 116.57 117.97 2kjb h LYS 92 Ca -0.04 -0.00 -0.04 0.00 -0.85 0.00 0.00 60.65 59.72 2kjb h LYS 92 Cb 0.27 -0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 31.87 2kjb h LYS 92 CO 0.06 0.01 0.02 0.37 -3.45 0.00 0.00 179.45 176.46 2kjb h GLN 93 N 0.02 0.46 -0.35 1.90 4.15 -1.48 0.19 115.11 119.99 2kjb h GLN 93 Ca 0.59 -0.08 -0.14 0.00 0.77 0.00 0.00 58.65 59.79 2kjb h GLN 93 Cb 2.32 -0.07 -0.01 0.00 0.21 0.00 0.00 27.48 29.93 2kjb h GLN 93 CO -0.03 0.47 -0.32 0.00 -1.93 0.00 0.00 178.83 177.03 2kjb h ALA 94 N 1.58 0.52 0.00 3.38 0.00 0.13 -2.54 119.26 122.33 2kjb h ALA 94 Ca 0.10 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.59 2kjb h ALA 94 Cb 0.26 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.94 2kjb h ALA 94 CO 0.01 0.56 0.00 -0.89 0.00 0.00 0.00 179.25 178.93 2kjb n ILE 95 N -4.16 0.10 0.08 0.00 -0.00 -0.92 -3.07 119.36 111.39 2kjb n ILE 95 Ca -0.03 0.02 -0.09 0.00 -0.00 0.00 0.00 62.75 62.66 2kjb n ILE 95 Cb 0.50 -0.55 -0.05 0.00 -0.00 0.00 0.00 39.64 39.54 2kjb n ILE 95 CO 0.00 0.00 0.00 -0.74 -0.00 0.00 0.00 176.55 175.81 2kjb h HIS 96 N 0.00 0.21 0.00 1.39 2.76 -0.20 -3.05 115.15 116.25 2kjb h HIS 96 Ca 0.00 -0.13 0.00 0.00 -2.20 0.00 0.00 60.37 58.04 2kjb h HIS 96 Cb 0.43 -0.02 0.00 0.00 1.55 0.00 0.00 27.41 29.37 2kjb h HIS 96 CO 0.00 0.99 0.00 0.72 -1.30 0.00 0.00 177.93 178.34 2kjb n HIS 97 N -3.56 0.00 -0.88 5.26 8.25 -1.16 -4.56 115.22 118.57 2kjb n HIS 97 Ca -0.03 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 57.02 2kjb n HIS 97 Cb 0.86 -0.00 -0.07 0.00 1.12 0.00 0.00 29.99 31.90 2kjb n HIS 97 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2kjb n ALA 98 N -0.49 2.52 -3.44 -1.41 0.00 -1.15 -4.74 120.51 111.80 2kjb n ALA 98 Ca 0.00 -2.94 -0.12 0.00 0.00 0.00 0.00 53.44 50.38 2kjb n ALA 98 Cb 0.00 -3.61 -0.02 0.00 0.00 0.00 0.00 19.45 15.82 2kjb n ALA 98 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 2kjb s ASN 99 N 5.56 -0.54 0.64 0.00 3.84 -1.26 -5.16 114.94 118.02 2kjb s ASN 99 Ca 0.58 0.04 -0.17 0.00 0.21 0.00 0.00 52.86 53.51 2kjb s ASN 99 Cb 0.14 0.56 -0.01 0.00 -0.55 0.00 0.00 41.25 41.39 2kjb s ASN 99 CO 0.18 -0.90 1.21 -1.00 -2.79 0.00 0.00 177.10 173.80 2kjb s HIS 100 N -3.53 2.28 -0.01 0.43 3.76 -1.26 -4.95 115.29 112.01 2kjb s HIS 100 Ca 0.01 1.53 -0.30 0.00 -0.15 0.00 0.00 55.06 56.15 2kjb s HIS 100 Cb -0.01 -3.49 -0.04 0.00 1.11 0.00 0.00 32.58 30.15 2kjb s HIS 100 CO -0.11 -2.37 1.22 -1.25 -0.85 0.00 0.00 174.74 171.38 2kjb s PRO 101 N -3.54 4.37 0.43 8.40 0.04 -1.26 -5.00 135.00 138.45 2kjb s PRO 101 Ca 0.77 1.74 -0.24 0.00 0.04 0.00 0.00 61.00 63.30 2kjb s PRO 101 Cb -0.30 -3.49 -0.08 0.00 0.04 0.00 0.00 34.50 30.67 2kjb s PRO 101 CO 0.38 -0.40 1.20 0.21 0.04 0.00 0.00 177.00 178.42 2kjb s LYS 102 N 1.86 3.87 0.00 4.56 2.47 -1.26 -5.33 119.74 125.91 2kjb s LYS 102 Ca 0.58 1.88 0.00 0.00 -1.56 0.00 0.00 55.97 56.86 2kjb s LYS 102 Cb -0.27 -2.55 0.00 0.00 -1.46 0.00 0.00 37.83 33.55 2kjb s LYS 102 CO 0.25 -0.49 0.00 0.39 0.16 0.00 0.00 175.35 175.66