#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 1.69 0.00 5.53 -2.24 -1.26 -3.03 114.28 114.97 2kjb n THR 10 Ca 0.00 -0.39 0.00 0.00 -2.27 0.00 0.00 64.05 61.39 2kjb n THR 10 Cb 0.00 -1.39 0.00 0.00 -2.10 0.00 0.00 70.33 66.84 2kjb n THR 10 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 2kjb n ASP 11 N 1.42 0.00 0.13 3.42 5.75 -1.26 -4.81 116.55 121.20 2kjb n ASP 11 Ca 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 54.79 54.71 2kjb n ASP 11 Cb 0.45 0.00 -0.04 0.00 -1.03 0.00 0.00 41.12 40.50 2kjb n ASP 11 CO 0.00 0.00 0.00 0.71 -0.11 0.00 0.00 177.20 177.80 2kjb h THR 12 N 0.00 0.09 0.00 2.12 1.35 -2.02 -3.31 112.91 111.14 2kjb h THR 12 Ca 0.00 -0.73 0.00 0.00 -0.55 0.00 0.00 66.41 65.13 2kjb h THR 12 Cb 0.00 0.14 0.00 0.00 -1.73 0.00 0.00 68.15 66.56 2kjb h THR 12 CO 0.00 0.02 -0.07 0.18 -0.25 0.00 0.00 175.52 175.41 2kjb n LEU 13 N -5.05 0.46 0.31 3.87 4.77 -1.22 -3.43 117.00 116.71 2kjb n LEU 13 Ca -0.06 0.49 0.19 0.00 -0.03 0.00 0.00 56.01 56.61 2kjb n LEU 13 Cb 0.18 -0.38 1.04 0.00 -2.33 0.00 0.00 43.42 41.93 2kjb n LEU 13 CO 0.14 -0.08 1.16 -0.08 -1.33 0.00 0.00 177.39 177.20 2kjb h GLU 14 N 0.00 0.00 0.41 3.23 4.81 -1.72 -1.75 114.58 119.56 2kjb h GLU 14 Ca 0.00 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.21 2kjb h GLU 14 Cb 0.63 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.01 2kjb h GLU 14 CO 0.00 0.00 -0.20 0.00 -0.73 0.00 0.00 179.01 178.08 2kjb h ARG 15 N 0.00 -0.53 0.00 1.92 3.08 -1.70 -2.53 114.38 114.62 2kjb h ARG 15 Ca 0.01 0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.10 2kjb h ARG 15 Cb 0.24 0.12 0.00 0.00 0.08 0.00 0.00 29.97 30.41 2kjb h ARG 15 CO -0.00 -0.35 0.00 -0.39 -1.07 0.00 0.00 179.97 178.16 2kjb h VAL 16 N -0.93 0.00 -0.06 2.04 -1.51 -1.72 -1.33 116.25 112.74 2kjb h VAL 16 Ca -0.06 -0.05 -0.25 0.00 -1.23 0.00 0.00 66.70 65.11 2kjb h VAL 16 Cb 0.42 0.70 0.02 0.00 -2.13 0.00 0.00 31.29 30.30 2kjb h VAL 16 CO 0.09 0.00 -0.94 0.74 -1.23 0.00 0.00 177.57 176.23 2kjb h THR 17 N 0.00 1.28 -0.27 7.19 2.02 -1.25 -3.15 112.91 118.72 2kjb h THR 17 Ca 0.00 -2.13 -0.03 0.00 0.77 0.00 0.00 66.41 65.02 2kjb h THR 17 Cb 0.07 2.21 -0.01 0.00 -1.74 0.00 0.00 68.15 68.68 2kjb h THR 17 CO 0.00 0.67 0.05 -0.08 0.37 0.00 0.00 175.52 176.53 2kjb h GLU 18 N 0.46 0.38 0.66 6.66 4.57 -0.79 -0.54 114.58 125.98 2kjb h GLU 18 Ca -0.10 -0.06 -0.03 0.00 -1.18 0.00 0.00 59.36 57.99 2kjb h GLU 18 Cb 1.58 -0.07 0.01 0.00 -0.16 0.00 0.00 28.75 30.11 2kjb h GLU 18 CO 0.19 0.37 -0.32 0.82 -1.18 0.00 0.00 179.01 178.89 2kjb h ILE 19 N 0.38 0.00 -0.62 2.32 2.04 -1.51 -1.45 117.51 118.67 2kjb h ILE 19 Ca 0.09 -0.05 0.04 0.00 1.00 0.00 0.00 64.86 65.94 2kjb h ILE 19 Cb 0.18 0.00 -0.05 0.00 -0.74 0.00 0.00 36.82 36.21 2kjb h ILE 19 CO -0.00 0.00 0.36 -0.26 0.00 0.00 0.00 178.15 178.25 2kjb h PHE 20 N -0.94 0.66 -0.00 1.37 0.04 -1.51 -0.12 116.94 116.44 2kjb h PHE 20 Ca -0.09 0.02 0.00 0.00 2.80 0.00 0.00 57.97 60.70 2kjb h PHE 20 Cb 0.68 -0.21 -0.00 0.00 2.20 0.00 0.00 35.95 38.62 2kjb h PHE 20 CO 0.06 0.35 0.03 -0.22 -0.60 0.00 0.00 178.31 177.93 2kjb h LYS 21 N 0.69 0.00 -0.22 1.51 3.64 -1.07 -1.65 116.57 119.47 2kjb h LYS 21 Ca 0.27 0.00 -0.13 0.00 -1.27 0.00 0.00 60.65 59.51 2kjb h LYS 21 Cb 0.11 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.93 2kjb h LYS 21 CO -0.14 0.00 -0.38 0.00 -2.27 0.00 0.00 179.45 176.65 2kjb h ALA 22 N 1.94 0.34 -2.35 5.00 0.00 0.12 -3.45 119.26 120.86 2kjb h ALA 22 Ca 0.00 -0.45 -0.55 0.00 0.00 0.00 0.00 54.91 53.92 2kjb h ALA 22 Cb 0.06 -0.06 0.20 0.00 0.00 0.00 0.00 17.79 17.99 2kjb h ALA 22 CO -0.00 0.43 -0.45 1.28 0.00 0.00 0.00 179.25 180.51 2kjb n LEU 23 N -4.24 0.50 0.00 0.00 4.77 -0.62 -4.91 117.00 112.50 2kjb n LEU 23 Ca -0.05 0.49 0.00 0.00 -0.03 0.00 0.00 56.01 56.41 2kjb n LEU 23 Cb 0.53 -1.22 0.00 0.00 -2.33 0.00 0.00 43.42 40.40 2kjb n LEU 23 CO 0.46 -3.29 0.00 0.61 -1.33 0.00 0.00 177.39 173.84 2kjb n GLY 24 N 1.57 -1.78 3.70 -0.72 0.00 -1.26 -5.06 105.19 101.64 2kjb n GLY 24 Ca 0.09 0.49 -0.30 0.00 0.00 0.00 0.00 46.02 46.30 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 1.01 1.34 -0.28 1.61 1.11 -1.26 -5.03 116.67 115.17 2kjb s ASP 25 Ca 0.00 0.40 -0.12 0.00 0.18 0.00 0.00 52.55 53.01 2kjb s ASP 25 Cb 0.00 -0.49 -0.13 0.00 1.07 0.00 0.00 42.92 43.38 2kjb s ASP 25 CO 0.00 -3.84 -0.33 0.00 1.18 0.00 0.00 175.17 172.18 2kjb n TYR 26 N -4.53 0.02 0.52 4.23 4.11 -1.26 -4.27 117.16 115.97 2kjb n TYR 26 Ca 0.15 0.01 0.03 0.00 -0.00 0.00 0.00 57.90 58.09 2kjb n TYR 26 Cb 0.60 -1.00 0.17 0.00 -0.00 0.00 0.00 39.34 39.11 2kjb n TYR 26 CO 0.00 0.00 0.00 0.27 -0.00 0.00 0.00 176.86 177.13 2kjb n ASN 27 N -4.12 0.00 0.23 9.48 6.94 -1.26 -2.62 115.26 123.91 2kjb n ASN 27 Ca -0.53 -0.33 0.07 0.00 -0.02 0.00 0.00 54.58 53.76 2kjb n ASN 27 Cb 0.90 0.00 0.54 0.00 -2.36 0.00 0.00 39.78 38.87 2kjb n ASN 27 CO 0.00 0.00 0.00 -0.09 -1.03 0.00 0.00 177.26 176.14 2kjb h ARG 28 N 0.00 0.00 0.06 -3.83 2.43 -1.98 -3.11 114.38 107.95 2kjb h ARG 28 Ca 0.00 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.17 2kjb h ARG 28 Cb 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.55 2kjb h ARG 28 CO 0.00 0.17 -0.03 0.82 -1.51 0.00 0.00 179.97 179.42 2kjb h ILE 29 N 0.00 0.95 0.00 1.20 2.04 -1.82 -3.25 117.51 116.63 2kjb h ILE 29 Ca -0.00 -1.51 0.00 0.00 1.00 0.00 0.00 64.86 64.35 2kjb h ILE 29 Cb 0.33 1.72 0.00 0.00 -0.74 0.00 0.00 36.82 38.13 2kjb h ILE 29 CO 0.02 0.29 0.86 0.03 0.00 0.00 0.00 178.15 179.36 2kjb h ARG 30 N -0.94 0.00 0.02 2.37 3.08 -1.76 1.42 114.38 118.57 2kjb h ARG 30 Ca -0.01 0.00 -0.24 0.00 0.07 0.00 0.00 59.98 59.80 2kjb h ARG 30 Cb 0.55 0.00 0.02 0.00 0.08 0.00 0.00 29.97 30.62 2kjb h ARG 30 CO 0.01 0.00 -0.94 0.82 -1.07 0.00 0.00 179.97 178.80 2kjb h ILE 31 N 0.00 1.33 -0.21 2.04 1.08 -1.59 -3.02 117.51 117.14 2kjb h ILE 31 Ca 0.00 -2.23 -0.14 0.00 -0.39 0.00 0.00 64.86 62.09 2kjb h ILE 31 Cb 1.73 2.51 -0.01 0.00 -3.07 0.00 0.00 36.82 37.98 2kjb h ILE 31 CO 0.00 0.68 -0.47 0.24 -0.69 0.00 0.00 178.15 177.91 2kjb h MET 32 N 0.21 0.55 -0.22 2.37 2.86 0.18 -2.09 114.93 118.80 2kjb h MET 32 Ca -0.12 -0.31 -0.07 0.00 -2.06 0.00 0.00 59.70 57.14 2kjb h MET 32 Cb 1.61 0.02 -0.01 0.00 0.06 0.00 0.00 31.60 33.28 2kjb h MET 32 CO 0.18 0.90 -0.18 1.49 1.06 0.00 0.00 176.91 180.37 2kjb h GLU 33 N 0.44 0.39 0.19 1.72 4.57 -1.55 -2.47 114.58 117.87 2kjb h GLU 33 Ca 0.03 -0.12 -0.32 0.00 -1.18 0.00 0.00 59.36 57.77 2kjb h GLU 33 Cb 0.98 -0.04 0.03 0.00 -0.16 0.00 0.00 28.75 29.57 2kjb h GLU 33 CO 0.09 0.56 -1.36 1.25 -1.18 0.00 0.00 179.01 178.37 2kjb h LEU 34 N 0.36 0.85 -1.71 1.64 5.85 -1.40 -3.25 115.31 117.64 2kjb h LEU 34 Ca 0.06 -0.84 -0.02 0.00 0.84 0.00 0.00 57.88 57.92 2kjb h LEU 34 Cb 0.52 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 41.27 2kjb h LEU 34 CO 0.03 1.65 -0.08 0.25 -0.34 0.00 0.00 178.44 179.95 2kjb h LEU 35 N 0.21 0.07 -1.15 2.25 7.12 -1.26 -2.57 115.31 119.98 2kjb h LEU 35 Ca -0.22 -0.01 0.33 0.00 0.13 0.00 0.00 57.88 58.12 2kjb h LEU 35 Cb 2.04 -0.02 -0.05 0.00 -0.53 0.00 0.00 40.66 42.11 2kjb h LEU 35 CO 0.26 0.17 1.19 -0.24 -0.13 0.00 0.00 178.44 179.68 2kjb n SER 36 N -4.40 0.00 -2.69 1.25 2.88 -0.94 -3.34 113.62 106.38 2kjb n SER 36 Ca -0.02 0.75 -0.02 0.00 -1.33 0.00 0.00 58.87 58.26 2kjb n SER 36 Cb 0.19 -0.29 0.03 0.00 -0.75 0.00 0.00 64.21 63.38 2kjb n SER 36 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 2kjb s VAL 37 N -4.37 -0.19 0.00 2.46 0.11 -0.97 -5.09 120.40 112.35 2kjb s VAL 37 Ca -0.03 -0.13 0.00 0.00 -2.93 0.00 0.00 61.98 58.89 2kjb s VAL 37 Cb 0.16 0.00 0.00 0.00 -1.53 0.00 0.00 36.38 35.01 2kjb s VAL 37 CO 0.52 0.00 0.00 -1.20 -3.33 0.00 0.00 175.10 171.09 2kjb n SER 38 N 2.89 0.00 -2.30 3.54 7.64 -1.19 -5.01 113.62 119.19 2kjb n SER 38 Ca 0.10 0.00 -0.01 0.00 1.01 0.00 0.00 58.87 59.97 2kjb n SER 38 Cb 0.65 0.08 -0.01 0.00 -1.01 0.00 0.00 64.21 63.91 2kjb n SER 38 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 2kjb n GLU 39 N -1.34 -4.74 -2.96 1.43 1.02 -1.26 -5.08 120.64 107.70 2kjb n GLU 39 Ca 0.00 3.50 -0.05 0.00 -0.02 0.00 0.00 57.16 60.58 2kjb n GLU 39 Cb 0.00 -4.50 0.02 0.00 -0.02 0.00 0.00 31.44 26.94 2kjb n GLU 39 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2kjb n ALA 40 N 1.68 -1.38 -0.87 0.62 0.00 -1.26 -5.16 120.51 114.14 2kjb n ALA 40 Ca -0.07 -0.84 -0.29 0.00 0.00 0.00 0.00 53.44 52.24 2kjb n ALA 40 Cb 0.11 0.63 0.20 0.00 0.00 0.00 0.00 19.45 20.39 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 -2.49 2.19 0.01 0.00 0.15 -1.26 -4.85 113.70 107.45 2kjb s SER 41 Ca 0.12 1.52 -0.04 0.00 0.70 0.00 0.00 55.95 58.25 2kjb s SER 41 Cb -0.03 -2.21 -0.28 0.00 -1.71 0.00 0.00 66.02 61.79 2kjb s SER 41 CO 0.07 -3.45 0.90 -0.37 1.20 0.00 0.00 173.24 171.60 2kjb h VAL 42 N -2.11 1.21 0.03 4.45 -1.51 -1.99 -3.35 116.25 112.97 2kjb h VAL 42 Ca -0.55 -2.83 -0.08 0.00 -1.23 0.00 0.00 66.70 62.01 2kjb h VAL 42 Cb 1.31 2.80 -0.00 0.00 -2.13 0.00 0.00 31.29 33.27 2kjb h VAL 42 CO 0.52 0.83 -0.42 1.23 -1.23 0.00 0.00 177.57 178.50 2kjb h GLY 43 N 1.56 0.07 -0.78 5.19 0.00 -1.96 -3.37 103.07 103.78 2kjb h GLY 43 Ca -0.23 -0.18 0.15 0.00 0.00 0.00 0.00 47.33 47.07 2kjb h GLY 43 CO 0.17 0.16 -0.33 0.45 0.00 0.00 0.00 176.54 176.99 2kjb h HIS 44 N -0.86 -0.86 -0.51 5.60 -0.00 -1.97 1.45 115.15 117.99 2kjb h HIS 44 Ca -0.10 0.09 0.15 0.00 -0.00 0.00 0.00 60.37 60.51 2kjb h HIS 44 Cb 1.20 0.51 -0.02 0.00 -0.00 0.00 0.00 27.41 29.09 2kjb h HIS 44 CO 0.23 -0.39 0.53 -0.84 -0.00 0.00 0.00 177.93 177.45 2kjb h ILE 45 N -0.04 0.36 0.00 2.45 3.07 -1.72 0.03 117.51 121.66 2kjb h ILE 45 Ca 0.34 0.00 0.00 0.00 1.55 0.00 0.00 64.86 66.75 2kjb h ILE 45 Cb 0.60 0.59 0.00 0.00 -0.27 0.00 0.00 36.82 37.74 2kjb h ILE 45 CO -0.89 0.00 0.00 -0.24 -1.05 0.00 0.00 178.15 175.97 2kjb n SER 46 N -3.73 0.00 -0.01 2.16 2.88 0.50 -2.47 113.62 112.95 2kjb n SER 46 Ca 0.10 0.59 -0.10 0.00 -1.33 0.00 0.00 58.87 58.13 2kjb n SER 46 Cb 0.73 -0.34 -0.04 0.00 -0.75 0.00 0.00 64.21 63.81 2kjb n SER 46 CO 0.00 0.00 0.00 0.45 -1.23 0.00 0.00 175.04 174.26 2kjb h HIS 47 N 0.00 -0.03 -0.15 0.66 3.86 -1.41 0.53 115.15 118.61 2kjb h HIS 47 Ca 0.00 0.01 0.04 0.00 -1.16 0.00 0.00 60.37 59.26 2kjb h HIS 47 Cb 0.00 0.03 -0.07 0.00 1.06 0.00 0.00 27.41 28.43 2kjb h HIS 47 CO 0.08 -0.03 -0.41 1.96 0.86 0.00 0.00 177.93 180.39 2kjb h GLN 48 N 0.03 -0.46 -0.93 2.45 1.08 -1.16 0.13 115.11 116.25 2kjb h GLN 48 Ca 0.06 0.03 0.00 0.00 -1.45 0.00 0.00 58.65 57.29 2kjb h GLN 48 Cb 0.08 0.10 0.00 0.00 -0.05 0.00 0.00 27.48 27.61 2kjb h GLN 48 CO -0.11 -0.30 0.00 1.28 -0.95 0.00 0.00 178.83 178.75 2kjb n LEU 49 N -5.43 1.00 -0.85 1.46 4.77 -1.03 -4.79 117.00 112.13 2kjb n LEU 49 Ca -0.04 -0.50 -0.09 0.00 -0.03 0.00 0.00 56.01 55.35 2kjb n LEU 49 Cb 0.36 -0.46 -0.04 0.00 -2.33 0.00 0.00 43.42 40.95 2kjb n LEU 49 CO 0.12 0.24 -0.08 -0.46 -1.33 0.00 0.00 177.39 175.88 2kjb n ASN 50 N 0.06 -4.05 -4.86 -1.43 6.94 0.44 -4.93 115.26 107.43 2kjb n ASN 50 Ca 0.00 0.22 -0.32 0.00 -0.02 0.00 0.00 54.58 54.46 2kjb n ASN 50 Cb 0.24 -3.20 -0.06 0.00 -2.36 0.00 0.00 39.78 34.40 2kjb n ASN 50 CO 0.00 0.00 0.00 -0.76 -1.03 0.00 0.00 177.26 175.47 2kjb s LEU 51 N -2.35 4.12 0.10 -4.53 1.43 0.18 -4.95 118.68 112.68 2kjb s LEU 51 Ca 0.00 1.08 -0.27 0.00 -1.03 0.00 0.00 54.13 53.92 2kjb s LEU 51 Cb 0.00 -3.85 -0.06 0.00 0.03 0.00 0.00 46.19 42.30 2kjb s LEU 51 CO 0.00 -0.13 0.83 -0.94 0.23 0.00 0.00 176.35 176.34 2kjb s SER 52 N -2.31 7.35 0.00 2.29 1.04 -1.26 -3.36 113.70 117.45 2kjb s SER 52 Ca 0.50 1.61 0.00 0.00 0.48 0.00 0.00 55.95 58.54 2kjb s SER 52 Cb -0.11 -2.51 0.01 0.00 0.10 0.00 0.00 66.02 63.51 2kjb s SER 52 CO 0.19 0.05 0.22 0.00 0.98 0.00 0.00 173.24 174.68 2kjb n GLN 53 N 2.45 0.19 0.08 4.02 10.64 -1.26 -2.65 117.38 130.84 2kjb n GLN 53 Ca -0.02 0.00 -0.09 0.00 -1.83 0.00 0.00 57.00 55.06 2kjb n GLN 53 Cb 0.49 -1.02 0.01 0.00 -0.86 0.00 0.00 30.24 28.87 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 0.35 0.06 2.61 4.64 -2.01 -3.34 113.55 115.86 2kjb h SER 54 Ca 0.00 -0.26 -0.16 0.00 -0.47 0.00 0.00 61.79 60.90 2kjb h SER 54 Cb 0.00 -0.10 -0.00 0.00 -0.31 0.00 0.00 62.40 61.98 2kjb h SER 54 CO 0.00 1.02 -0.83 -0.55 -0.87 0.00 0.00 176.83 175.60 2kjb h ASN 55 N 0.17 0.21 0.00 4.97 -1.07 -1.92 -3.32 115.58 114.62 2kjb h ASN 55 Ca -0.04 -0.85 0.00 0.00 0.07 0.00 0.00 56.30 55.48 2kjb h ASN 55 Cb 1.41 -0.07 0.00 0.00 -2.07 0.00 0.00 38.32 37.59 2kjb h ASN 55 CO 0.13 1.36 0.04 1.33 0.07 0.00 0.00 177.43 180.36 2kjb n VAL 56 N -4.27 0.41 -0.08 6.14 0.24 -1.25 0.11 118.33 119.62 2kjb n VAL 56 Ca -0.19 0.14 -0.07 0.00 -2.04 0.00 0.00 64.34 62.18 2kjb n VAL 56 Cb 0.71 -1.14 -0.02 0.00 -1.47 0.00 0.00 33.84 31.92 2kjb n VAL 56 CO 0.00 0.00 0.00 -0.24 -2.14 0.00 0.00 176.83 174.45 2kjb n SER 57 N -1.00 1.78 0.14 -1.34 2.88 -1.25 -4.39 113.62 110.44 2kjb n SER 57 Ca 0.00 0.46 0.13 0.00 -1.33 0.00 0.00 58.87 58.13 2kjb n SER 57 Cb 0.04 -0.79 0.37 0.00 -0.75 0.00 0.00 64.21 63.08 2kjb n SER 57 CO 0.00 0.00 0.00 -0.74 -1.23 0.00 0.00 175.04 173.07 2kjb h HIS 58 N -0.95 0.00 0.00 0.66 -0.00 -1.43 -3.25 115.15 110.19 2kjb h HIS 58 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 2kjb h HIS 58 Cb 0.73 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.14 2kjb h HIS 58 CO -0.31 0.00 0.00 1.04 -0.00 0.00 0.00 177.93 178.66 2kjb n GLN 59 N -2.47 0.00 -0.23 5.26 1.13 0.30 -2.55 117.38 118.83 2kjb n GLN 59 Ca 0.05 0.45 0.02 0.00 -1.94 0.00 0.00 57.00 55.58 2kjb n GLN 59 Cb 0.44 -1.43 0.14 0.00 0.11 0.00 0.00 30.24 29.49 2kjb n GLN 59 CO 0.00 0.00 0.00 -0.07 -1.44 0.00 0.00 177.06 175.55 2kjb h LEU 60 N 0.00 0.33 -0.39 1.08 3.38 -1.77 -2.87 115.31 115.07 2kjb h LEU 60 Ca 0.00 0.08 0.04 0.00 0.09 0.00 0.00 57.88 58.08 2kjb h LEU 60 Cb 0.00 0.03 -0.05 0.00 0.09 0.00 0.00 40.66 40.73 2kjb h LEU 60 CO 0.00 0.18 -0.25 0.50 0.09 0.00 0.00 178.44 178.95 2kjb h LYS 61 N 0.49 -0.03 0.02 1.13 3.64 -1.58 0.29 116.57 120.53 2kjb h LYS 61 Ca 0.35 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.73 2kjb h LYS 61 Cb 0.43 0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 32.25 2kjb h LYS 61 CO -0.31 -0.02 -0.05 1.25 -2.27 0.00 0.00 179.45 178.05 2kjb h LEU 62 N -0.03 -0.16 -0.94 5.20 5.85 -1.28 -1.81 115.31 122.14 2kjb h LEU 62 Ca 0.06 0.02 0.18 0.00 0.84 0.00 0.00 57.88 58.98 2kjb h LEU 62 Cb 0.19 0.06 -0.17 0.00 0.37 0.00 0.00 40.66 41.11 2kjb h LEU 62 CO -0.39 -0.06 -0.27 -0.07 -0.34 0.00 0.00 178.44 177.32 2kjb h LEU 63 N -0.08 -0.99 -2.23 2.25 4.07 -1.35 2.09 115.31 119.07 2kjb h LEU 63 Ca -0.00 0.29 0.04 0.00 0.08 0.00 0.00 57.88 58.29 2kjb h LEU 63 Cb 0.08 0.62 -0.01 0.00 1.08 0.00 0.00 40.66 42.43 2kjb h LEU 63 CO -0.03 -0.31 0.14 0.11 -1.08 0.00 0.00 178.44 177.27 2kjb h LYS 64 N -0.01 0.00 0.13 1.13 1.57 -0.17 -2.06 116.57 117.16 2kjb h LYS 64 Ca 0.43 0.00 -0.18 0.00 -1.87 0.00 0.00 60.65 59.02 2kjb h LYS 64 Cb 0.67 0.00 0.02 0.00 0.08 0.00 0.00 32.23 33.00 2kjb h LYS 64 CO -0.96 0.00 -0.83 1.03 -0.57 0.00 0.00 179.45 178.12 2kjb h SER 65 N 0.00 0.43 0.18 0.86 0.87 0.42 -3.27 113.55 113.04 2kjb h SER 65 Ca 0.07 -0.95 0.00 0.00 -1.23 0.00 0.00 61.79 59.68 2kjb h SER 65 Cb 0.35 -0.14 0.00 0.00 -0.44 0.00 0.00 62.40 62.16 2kjb h SER 65 CO -0.00 1.39 0.00 0.52 -0.53 0.00 0.00 176.83 178.21 2kjb n VAL 66 N -4.13 0.23 -1.15 2.23 0.31 -0.17 -4.83 118.33 110.80 2kjb n VAL 66 Ca -0.15 0.06 -0.05 0.00 -0.01 0.00 0.00 64.34 64.19 2kjb n VAL 66 Cb 0.81 -0.75 -0.02 0.00 -0.91 0.00 0.00 33.84 32.97 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 -1.15 0.00 1.88 3.52 -0.00 -0.84 -4.85 115.22 113.78 2kjb n HIS 67 Ca 0.12 0.00 0.15 0.00 0.46 0.00 0.00 57.72 58.44 2kjb n HIS 67 Cb 0.11 -1.58 0.81 0.00 -0.12 0.00 0.00 29.99 29.20 2kjb n HIS 67 CO 0.00 0.00 0.00 1.28 0.46 0.00 0.00 176.34 178.08 2kjb n LEU 68 N -0.60 0.35 -3.71 0.27 4.77 -1.12 -4.77 117.00 112.20 2kjb n LEU 68 Ca -0.05 -0.12 -0.12 0.00 -0.03 0.00 0.00 56.01 55.69 2kjb n LEU 68 Cb 0.32 -0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 41.31 2kjb n LEU 68 CO 0.08 0.06 0.09 -0.69 -1.33 0.00 0.00 177.39 175.60 2kjb s VAL 69 N -1.99 -0.01 -0.28 4.08 1.01 -1.25 -4.96 120.40 116.99 2kjb s VAL 69 Ca 0.43 0.04 -0.12 0.00 0.00 0.00 0.00 61.98 62.34 2kjb s VAL 69 Cb 0.21 -0.62 -0.05 0.00 0.00 0.00 0.00 36.38 35.92 2kjb s VAL 69 CO 0.34 0.02 0.24 -0.54 0.00 0.00 0.00 175.10 175.17 2kjb s LYS 70 N 0.82 3.95 0.69 2.72 1.02 -1.11 -4.53 119.74 123.31 2kjb s LYS 70 Ca -0.05 -0.23 -0.04 0.00 0.02 0.00 0.00 55.97 55.68 2kjb s LYS 70 Cb -0.06 -3.66 0.09 0.00 -0.52 0.00 0.00 37.83 33.68 2kjb s LYS 70 CO -0.06 -0.22 0.98 0.00 -0.92 0.00 0.00 175.35 175.13 2kjb s ALA 71 N 1.85 3.41 -0.14 5.17 0.00 -1.26 -2.91 121.76 127.88 2kjb s ALA 71 Ca 0.09 -1.28 -0.09 0.00 0.00 0.00 0.00 51.96 50.68 2kjb s ALA 71 Cb -0.16 -2.32 0.05 0.00 0.00 0.00 0.00 23.12 20.69 2kjb s ALA 71 CO 0.11 -1.31 0.36 0.15 0.00 0.00 0.00 175.76 175.06 2kjb s LYS 72 N -5.16 0.35 -0.37 0.00 1.02 -1.21 -4.93 119.74 109.45 2kjb s LYS 72 Ca 0.62 0.65 -0.20 0.00 0.02 0.00 0.00 55.97 57.07 2kjb s LYS 72 Cb -0.08 0.01 0.00 0.00 -0.52 0.00 0.00 37.83 37.24 2kjb s LYS 72 CO 0.44 -0.13 0.62 1.03 -0.92 0.00 0.00 175.35 176.38 2kjb s ARG 73 N 1.06 3.61 -0.18 1.68 3.00 -1.26 -2.93 118.95 123.92 2kjb s ARG 73 Ca -0.07 -0.04 -0.01 0.00 0.00 0.00 0.00 55.73 55.60 2kjb s ARG 73 Cb -0.07 -3.83 0.05 0.00 0.00 0.00 0.00 34.95 31.10 2kjb s ARG 73 CO -0.08 -0.76 -0.01 -1.14 0.00 0.00 0.00 175.30 173.31 2kjb s GLN 74 N 2.67 1.10 4.07 3.54 0.74 -1.21 -5.03 119.66 125.54 2kjb s GLN 74 Ca 0.23 -0.53 0.00 0.00 0.05 0.00 0.00 55.36 55.11 2kjb s GLN 74 Cb -0.15 -2.10 0.00 0.00 1.10 0.00 0.00 33.01 31.87 2kjb s GLN 74 CO 0.15 -0.54 0.00 0.41 -0.55 0.00 0.00 175.29 174.76 2kjb n GLY 75 N 4.92 1.05 0.06 2.59 0.00 -1.26 -3.54 105.19 109.01 2kjb n GLY 75 Ca -0.10 -0.64 -0.13 0.00 0.00 0.00 0.00 46.02 45.15 2kjb n GLY 75 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 2kjb h GLN 76 N 0.00 -0.01 0.00 1.61 4.20 -2.03 -3.45 115.11 115.43 2kjb h GLN 76 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 2kjb h GLN 76 Cb 0.00 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.78 2kjb h GLN 76 CO 0.00 0.42 0.00 0.45 -0.67 0.00 0.00 178.83 179.03 2kjb n SER 77 N -4.89 0.00 -3.72 1.46 2.88 -1.23 -5.12 113.62 103.00 2kjb n SER 77 Ca -0.08 -0.75 -0.10 0.00 -1.33 0.00 0.00 58.87 56.61 2kjb n SER 77 Cb 0.22 0.00 -0.04 0.00 -0.75 0.00 0.00 64.21 63.64 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 -2.06 1.28 -0.07 -1.46 0.23 -1.26 -3.29 119.30 112.68 2kjb s MET 78 Ca 0.00 -0.84 -0.00 0.00 -1.03 0.00 0.00 55.69 53.82 2kjb s MET 78 Cb 0.00 0.50 0.02 0.00 -1.53 0.00 0.00 34.83 33.82 2kjb s MET 78 CO 0.00 -0.53 -0.04 0.42 -2.03 0.00 0.00 175.02 172.84 2kjb s ILE 79 N -3.86 0.65 0.42 3.16 1.01 -1.15 -4.67 121.20 116.75 2kjb s ILE 79 Ca 0.08 -0.10 -0.09 0.00 0.00 0.00 0.00 60.65 60.54 2kjb s ILE 79 Cb 0.00 -0.71 -0.06 0.00 0.01 0.00 0.00 42.46 41.70 2kjb s ILE 79 CO -0.05 0.29 0.77 -0.72 0.00 0.00 0.00 174.94 175.22 2kjb s TYR 80 N 1.51 3.49 -0.00 3.97 1.13 -1.26 -3.30 117.35 122.89 2kjb s TYR 80 Ca -0.01 1.00 -0.28 0.00 -1.41 0.00 0.00 57.07 56.37 2kjb s TYR 80 Cb -0.13 -2.41 0.06 0.00 -1.10 0.00 0.00 41.96 38.38 2kjb s TYR 80 CO -0.04 -0.13 0.62 -1.12 -2.51 0.00 0.00 175.55 172.37 2kjb s SER 81 N -3.32 -0.59 0.01 -0.18 0.01 -1.14 -4.95 113.70 103.53 2kjb s SER 81 Ca 0.50 0.50 -0.14 0.00 1.31 0.00 0.00 55.95 58.12 2kjb s SER 81 Cb -0.10 0.53 -0.34 0.00 0.21 0.00 0.00 66.02 66.31 2kjb s SER 81 CO 0.34 -0.67 0.91 -0.07 0.41 0.00 0.00 173.24 174.15 2kjb h LEU 82 N 2.86 0.78 0.00 2.44 3.38 -1.93 -2.94 115.31 119.91 2kjb h LEU 82 Ca -0.29 -0.92 0.00 0.00 0.09 0.00 0.00 57.88 56.77 2kjb h LEU 82 Cb 1.18 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 41.67 2kjb h LEU 82 CO 0.39 1.73 0.00 -0.67 0.09 0.00 0.00 178.44 179.99 2kjb n ASP 83 N -3.68 0.00 -4.54 -0.43 -0.08 -1.26 -4.57 116.55 101.99 2kjb n ASP 83 Ca -0.19 0.00 -0.27 0.00 -1.51 0.00 0.00 54.79 52.82 2kjb n ASP 83 Cb 1.10 0.00 -0.09 0.00 2.34 0.00 0.00 41.12 44.47 2kjb n ASP 83 CO 0.00 0.00 0.00 0.47 0.12 0.00 0.00 177.20 177.79 2kjb n ASP 84 N 1.86 1.38 0.29 1.67 8.00 -1.26 -4.72 116.55 123.77 2kjb n ASP 84 Ca 0.00 -0.78 0.20 0.00 0.71 0.00 0.00 54.79 54.92 2kjb n ASP 84 Cb 0.00 -1.39 0.98 0.00 -0.02 0.00 0.00 41.12 40.69 2kjb n ASP 84 CO 0.00 0.00 0.00 -0.29 -0.39 0.00 0.00 177.20 176.52 2kjb h ILE 85 N 7.66 0.00 0.50 0.53 6.09 -2.01 -3.02 117.51 127.26 2kjb h ILE 85 Ca -0.09 -0.13 -0.02 0.00 -1.37 0.00 0.00 64.86 63.24 2kjb h ILE 85 Cb 1.16 1.04 0.00 0.00 0.47 0.00 0.00 36.82 39.50 2kjb h ILE 85 CO 1.20 0.00 -0.24 0.45 -3.07 0.00 0.00 178.15 176.48 2kjb h HIS 86 N 0.00 -0.63 -0.95 2.19 3.86 -1.99 -2.79 115.15 114.84 2kjb h HIS 86 Ca 0.00 -0.01 0.26 0.00 -1.16 0.00 0.00 60.37 59.45 2kjb h HIS 86 Cb 0.13 0.21 -0.14 0.00 1.06 0.00 0.00 27.41 28.68 2kjb h HIS 86 CO 0.00 -0.39 0.46 0.28 0.86 0.00 0.00 177.93 179.14 2kjb h VAL 87 N -1.01 0.41 -0.47 2.45 2.07 -1.93 0.42 116.25 118.18 2kjb h VAL 87 Ca -0.07 -0.13 0.03 0.00 0.82 0.00 0.00 66.70 67.35 2kjb h VAL 87 Cb 0.52 -0.01 -0.04 0.00 -1.52 0.00 0.00 31.29 30.24 2kjb h VAL 87 CO 0.11 0.07 0.26 0.00 0.02 0.00 0.00 177.57 178.03 2kjb h ALA 88 N 1.77 0.60 -0.00 1.67 0.00 -1.55 -2.34 119.26 119.40 2kjb h ALA 88 Ca 0.63 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.54 2kjb h ALA 88 Cb 1.29 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.98 2kjb h ALA 88 CO -0.56 -0.07 -0.01 1.79 0.00 0.00 0.00 179.25 180.40 2kjb h THR 89 N 0.52 1.51 -1.32 0.00 1.35 -0.31 -3.18 112.91 111.49 2kjb h THR 89 Ca 0.19 -1.52 0.39 0.00 -0.55 0.00 0.00 66.41 64.93 2kjb h THR 89 Cb 0.06 2.54 -0.10 0.00 -1.73 0.00 0.00 68.15 68.92 2kjb h THR 89 CO -0.11 0.40 0.89 0.24 -0.25 0.00 0.00 175.52 176.69 2kjb h MET 90 N -0.63 0.13 0.43 4.72 2.86 -0.23 -0.56 114.93 121.65 2kjb h MET 90 Ca -0.00 -0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 57.61 2kjb h MET 90 Cb 0.66 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.29 2kjb h MET 90 CO 0.00 0.08 -0.21 1.25 1.06 0.00 0.00 176.91 179.10 2kjb h LEU 91 N 0.13 -0.49 -0.64 1.22 7.12 -1.41 -3.04 115.31 118.20 2kjb h LEU 91 Ca 0.73 0.02 0.11 0.00 0.13 0.00 0.00 57.88 58.87 2kjb h LEU 91 Cb 2.42 0.13 -0.12 0.00 -0.53 0.00 0.00 40.66 42.56 2kjb h LEU 91 CO -0.24 -0.21 -0.32 0.50 -0.13 0.00 0.00 178.44 178.03 2kjb h LYS 92 N -0.86 -0.12 -1.17 1.25 3.64 -1.15 0.61 116.57 118.77 2kjb h LYS 92 Ca -0.06 0.01 0.34 0.00 -1.27 0.00 0.00 60.65 59.67 2kjb h LYS 92 Cb 0.44 0.03 -0.10 0.00 -0.41 0.00 0.00 32.23 32.19 2kjb h LYS 92 CO 0.10 -0.08 0.76 1.96 -2.27 0.00 0.00 179.45 179.92 2kjb h GLN 93 N -0.13 0.23 -0.12 1.90 1.08 -1.32 0.64 115.11 117.40 2kjb h GLN 93 Ca 0.26 -0.01 -0.06 0.00 -1.45 0.00 0.00 58.65 57.38 2kjb h GLN 93 Cb 0.55 -0.05 -0.00 0.00 -0.05 0.00 0.00 27.48 27.93 2kjb h GLN 93 CO -0.72 0.15 -0.17 0.00 -0.95 0.00 0.00 178.83 177.15 2kjb h ALA 94 N 1.58 0.18 0.00 3.87 0.00 0.33 -2.82 119.26 122.40 2kjb h ALA 94 Ca 0.68 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 55.24 2kjb h ALA 94 Cb 1.99 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.75 2kjb h ALA 94 CO -0.31 0.09 0.00 -0.89 0.00 0.00 0.00 179.25 178.14 2kjb n ILE 95 N -4.55 0.33 0.06 0.00 2.08 0.10 -2.69 119.36 114.69 2kjb n ILE 95 Ca -0.07 0.08 0.02 0.00 0.56 0.00 0.00 62.75 63.34 2kjb n ILE 95 Cb 0.39 -0.70 -0.05 0.00 -0.75 0.00 0.00 39.64 38.52 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 0.00 0.00 1.39 2.76 0.28 -3.32 115.15 116.26 2kjb h HIS 96 Ca 0.00 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.17 2kjb h HIS 96 Cb 0.27 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.23 2kjb h HIS 96 CO 0.00 0.47 0.00 1.58 -1.30 0.00 0.00 177.93 178.68 2kjb n HIS 97 N -2.90 0.00 -0.79 5.26 -0.00 -1.08 -4.39 115.22 111.32 2kjb n HIS 97 Ca -0.06 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.40 2kjb n HIS 97 Cb 0.78 -0.00 -0.03 0.00 -0.00 0.00 0.00 29.99 30.74 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 -0.49 4.19 -3.48 1.57 0.00 -1.25 -4.73 120.51 116.32 2kjb n ALA 98 Ca 0.00 -2.18 -0.10 0.00 0.00 0.00 0.00 53.44 51.16 2kjb n ALA 98 Cb 0.00 -3.11 -0.02 0.00 0.00 0.00 0.00 19.45 16.32 2kjb n ALA 98 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2kjb s ASN 99 N 3.86 -0.44 -1.09 0.00 4.22 -1.26 -5.01 114.94 115.21 2kjb s ASN 99 Ca 0.41 0.03 -0.14 0.00 -2.14 0.00 0.00 52.86 51.03 2kjb s ASN 99 Cb 0.11 0.46 -0.04 0.00 1.28 0.00 0.00 41.25 43.06 2kjb s ASN 99 CO 0.00 -0.73 0.86 1.41 -2.04 0.00 0.00 177.10 176.60 2kjb n HIS 100 N -0.23 -2.18 0.00 1.54 8.25 -1.26 -5.00 115.22 116.34 2kjb n HIS 100 Ca -0.12 0.65 0.00 0.00 -0.26 0.00 0.00 57.72 57.99 2kjb n HIS 100 Cb 0.63 -3.78 0.00 0.00 1.12 0.00 0.00 29.99 27.96 2kjb n HIS 100 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 2kjb n PRO 101 N -3.72 0.00 -3.54 -0.41 -0.04 -1.26 -4.81 135.00 121.22 2kjb n PRO 101 Ca -0.08 0.00 -0.22 0.00 -0.04 0.00 0.00 63.50 63.15 2kjb n PRO 101 Cb 0.61 -0.02 -0.04 0.00 -0.04 0.00 0.00 33.50 34.01 2kjb n PRO 101 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 2kjb n LYS 102 N 0.00 -1.96 0.00 0.54 5.02 -1.26 -5.27 118.16 115.22 2kjb n LYS 102 Ca 0.00 0.11 0.00 0.00 -2.02 0.00 0.00 58.31 56.40 2kjb n LYS 102 Cb 0.00 -4.67 0.00 0.00 -0.02 0.00 0.00 35.03 30.34 2kjb n LYS 102 CO 0.00 0.00 0.00 -1.91 -0.52 0.00 0.00 177.40 174.97