#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 0.00 3.41 5.66 -1.26 -5.08 114.28 117.01 2kjb n THR 10 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 2kjb n THR 10 Cb 0.00 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 68.78 2kjb n THR 10 CO 0.00 0.00 0.00 -0.67 -3.05 0.00 0.00 175.07 171.35 2kjb n ASP 11 N -0.42 0.00 0.11 1.09 2.03 -1.26 -4.89 116.55 113.20 2kjb n ASP 11 Ca 0.00 0.00 -0.13 0.00 0.52 0.00 0.00 54.79 55.18 2kjb n ASP 11 Cb 0.00 0.00 -0.07 0.00 -0.72 0.00 0.00 41.12 40.33 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 0.87 -0.79 5.18 2.02 -2.02 -2.68 112.91 115.49 2kjb h THR 12 Ca 0.00 -0.04 0.09 0.00 0.77 0.00 0.00 66.41 67.23 2kjb h THR 12 Cb 0.00 0.90 -0.07 0.00 -1.74 0.00 0.00 68.15 67.24 2kjb h THR 12 CO 0.00 0.01 0.44 0.25 0.37 0.00 0.00 175.52 176.59 2kjb h LEU 13 N -0.21 0.64 -1.81 2.58 5.85 -2.01 -0.10 115.31 120.25 2kjb h LEU 13 Ca -0.02 0.04 0.25 0.00 0.84 0.00 0.00 57.88 59.00 2kjb h LEU 13 Cb 0.16 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 41.08 2kjb h LEU 13 CO 0.03 0.37 0.77 -0.08 -0.34 0.00 0.00 178.44 179.20 2kjb h GLU 14 N 0.76 0.00 0.62 1.25 4.57 -1.82 0.84 114.58 120.80 2kjb h GLU 14 Ca 0.37 0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.52 2kjb h GLU 14 Cb 0.32 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 28.92 2kjb h GLU 14 CO -0.24 0.00 -0.30 0.00 -1.18 0.00 0.00 179.01 177.30 2kjb h ARG 15 N 0.00 -0.80 0.00 1.92 2.47 -0.99 -0.85 114.38 116.13 2kjb h ARG 15 Ca 0.41 0.05 -0.02 0.00 -1.26 0.00 0.00 59.98 59.16 2kjb h ARG 15 Cb 1.95 0.18 -0.00 0.00 -1.65 0.00 0.00 29.97 30.45 2kjb h ARG 15 CO -0.00 -0.53 -0.12 -0.24 0.56 0.00 0.00 179.97 179.64 2kjb h VAL 16 N -1.12 0.31 -0.15 2.04 3.04 -1.43 -2.86 116.25 116.07 2kjb h VAL 16 Ca -0.08 -0.81 -0.21 0.00 -1.01 0.00 0.00 66.70 64.59 2kjb h VAL 16 Cb 0.64 1.62 0.01 0.00 -2.01 0.00 0.00 31.29 31.55 2kjb h VAL 16 CO 0.14 0.11 -0.73 0.74 -1.01 0.00 0.00 177.57 176.82 2kjb h THR 17 N 0.00 1.30 -0.80 3.17 2.02 -0.87 -3.20 112.91 114.52 2kjb h THR 17 Ca -0.00 -1.97 0.00 0.00 0.77 0.00 0.00 66.41 65.21 2kjb h THR 17 Cb 0.62 1.96 -0.04 0.00 -1.74 0.00 0.00 68.15 68.95 2kjb h THR 17 CO 0.02 0.62 0.52 -0.08 0.37 0.00 0.00 175.52 176.97 2kjb h GLU 18 N 0.50 1.07 -0.10 6.66 4.81 -0.91 -2.76 114.58 123.84 2kjb h GLU 18 Ca -0.04 -0.07 0.02 0.00 -0.13 0.00 0.00 59.36 59.13 2kjb h GLU 18 Cb 1.35 -0.24 -0.03 0.00 0.63 0.00 0.00 28.75 30.46 2kjb h GLU 18 CO 0.15 0.72 -0.23 0.82 -0.73 0.00 0.00 179.01 179.74 2kjb h ILE 19 N 1.09 0.00 -0.93 2.32 1.08 -1.54 0.36 117.51 119.89 2kjb h ILE 19 Ca 0.29 0.00 0.20 0.00 -0.39 0.00 0.00 64.86 64.96 2kjb h ILE 19 Cb -0.10 0.00 -0.11 0.00 -3.07 0.00 0.00 36.82 33.54 2kjb h ILE 19 CO -0.06 0.00 0.50 -0.26 -0.69 0.00 0.00 178.15 177.64 2kjb h PHE 20 N -0.21 0.86 0.23 1.37 0.04 -1.63 -1.04 116.94 116.55 2kjb h PHE 20 Ca 0.02 0.04 -0.01 0.00 2.80 0.00 0.00 57.97 60.82 2kjb h PHE 20 Cb 0.26 -0.24 -0.00 0.00 2.20 0.00 0.00 35.95 38.18 2kjb h PHE 20 CO -0.56 0.11 -0.12 -0.22 -0.60 0.00 0.00 178.31 176.91 2kjb h LYS 21 N 0.59 -0.31 -0.88 1.51 3.64 -0.86 -2.59 116.57 117.67 2kjb h LYS 21 Ca 0.55 0.02 0.23 0.00 -1.27 0.00 0.00 60.65 60.19 2kjb h LYS 21 Cb 0.94 0.07 -0.14 0.00 -0.41 0.00 0.00 32.23 32.70 2kjb h LYS 21 CO -0.44 -0.21 0.29 0.00 -2.27 0.00 0.00 179.45 176.82 2kjb h ALA 22 N 0.45 1.32 -0.48 5.00 0.00 0.99 -3.41 119.26 123.13 2kjb h ALA 22 Ca -0.03 0.20 -0.72 0.00 0.00 0.00 0.00 54.91 54.37 2kjb h ALA 22 Cb 0.26 0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 2kjb h ALA 22 CO 0.04 -0.43 0.84 -0.11 0.00 0.00 0.00 179.25 179.58 2kjb n LEU 23 N -5.17 0.87 0.00 0.00 0.00 -0.98 -4.92 117.00 106.80 2kjb n LEU 23 Ca 0.22 0.83 0.00 0.00 0.00 0.00 0.00 56.01 57.06 2kjb n LEU 23 Cb 0.68 -0.77 0.00 0.00 0.00 0.00 0.00 43.42 43.33 2kjb n LEU 23 CO 0.08 -0.70 0.00 0.61 0.00 0.00 0.00 177.39 177.38 2kjb n GLY 24 N 4.81 1.19 3.77 -3.96 0.00 -1.26 -5.01 105.19 104.73 2kjb n GLY 24 Ca 0.36 -1.59 -0.38 0.00 0.00 0.00 0.00 46.02 44.41 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 -1.00 6.10 0.64 1.61 1.11 -1.26 -4.81 116.67 119.06 2kjb s ASP 25 Ca 0.00 2.55 0.13 0.00 0.18 0.00 0.00 52.55 55.41 2kjb s ASP 25 Cb 0.00 -2.63 0.52 0.00 1.07 0.00 0.00 42.92 41.89 2kjb s ASP 25 CO 0.00 -0.98 1.22 1.88 1.18 0.00 0.00 175.17 178.46 2kjb h TYR 26 N 2.28 0.00 0.00 4.23 0.05 -2.04 0.67 116.97 122.16 2kjb h TYR 26 Ca -0.50 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.28 2kjb h TYR 26 Cb 1.25 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.99 2kjb h TYR 26 CO 0.52 0.00 0.00 0.09 -1.05 0.00 0.00 178.16 177.72 2kjb n ASN 27 N -2.87 0.00 -0.01 3.88 3.02 -1.26 -1.59 115.26 116.43 2kjb n ASN 27 Ca 0.09 0.15 -0.04 0.00 -0.03 0.00 0.00 54.58 54.75 2kjb n ASN 27 Cb 1.15 -0.15 0.19 0.00 -0.61 0.00 0.00 39.78 40.36 2kjb n ASN 27 CO 0.00 0.00 0.00 -0.09 -2.62 0.00 0.00 177.26 174.55 2kjb h ARG 28 N 0.00 0.54 0.49 3.52 2.43 0.04 -3.21 114.38 118.19 2kjb h ARG 28 Ca 0.00 -0.20 -0.02 0.00 -0.81 0.00 0.00 59.98 58.95 2kjb h ARG 28 Cb 0.01 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 29.53 2kjb h ARG 28 CO 0.00 0.73 -0.24 0.82 -1.51 0.00 0.00 179.97 179.77 2kjb h ILE 29 N 0.48 0.26 -0.81 1.20 1.08 -1.55 -2.38 117.51 115.79 2kjb h ILE 29 Ca 0.07 -0.50 0.07 0.00 -0.39 0.00 0.00 64.86 64.11 2kjb h ILE 29 Cb 0.65 0.39 -0.10 0.00 -3.07 0.00 0.00 36.82 34.69 2kjb h ILE 29 CO 0.05 0.05 -0.48 -1.14 -0.69 0.00 0.00 178.15 175.94 2kjb n ARG 30 N -5.24 -0.36 0.14 2.37 3.00 -1.22 -0.80 116.66 114.55 2kjb n ARG 30 Ca -0.10 1.27 -0.14 0.00 -0.00 0.00 0.00 57.85 58.89 2kjb n ARG 30 Cb 0.30 -1.88 -0.08 0.00 0.00 0.00 0.00 32.46 30.81 2kjb n ARG 30 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.63 178.45 2kjb h ILE 31 N 0.00 0.81 -1.35 5.15 2.04 -1.66 -2.38 117.51 120.13 2kjb h ILE 31 Ca 0.13 -0.12 0.40 0.00 1.00 0.00 0.00 64.86 66.27 2kjb h ILE 31 Cb 0.33 0.89 -0.09 0.00 -0.74 0.00 0.00 36.82 37.21 2kjb h ILE 31 CO -0.76 0.03 0.92 -0.03 0.00 0.00 0.00 178.15 178.30 2kjb h MET 32 N -0.34 0.11 0.00 2.37 4.05 -0.45 0.71 114.93 121.37 2kjb h MET 32 Ca -0.03 -0.01 0.00 0.00 -0.28 0.00 0.00 59.70 59.38 2kjb h MET 32 Cb 0.26 -0.02 0.00 0.00 -0.80 0.00 0.00 31.60 31.04 2kjb h MET 32 CO 0.05 0.07 0.00 -1.91 0.23 0.00 0.00 176.91 175.35 2kjb n GLU 33 N -4.41 0.00 -0.06 0.39 0.00 0.02 -1.60 120.64 114.97 2kjb n GLU 33 Ca 0.33 0.19 0.15 0.00 0.00 0.00 0.00 57.16 57.83 2kjb n GLU 33 Cb 1.38 -1.07 0.57 0.00 0.00 0.00 0.00 31.44 32.32 2kjb n GLU 33 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.13 178.38 2kjb h LEU 34 N 0.00 0.24 -1.60 4.31 5.85 -1.40 0.19 115.31 122.90 2kjb h LEU 34 Ca 0.00 0.01 -0.04 0.00 0.84 0.00 0.00 57.88 58.69 2kjb h LEU 34 Cb 0.00 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 40.98 2kjb h LEU 34 CO 0.00 0.14 -0.19 0.25 -0.34 0.00 0.00 178.44 178.30 2kjb h LEU 35 N 0.27 0.01 -0.75 2.25 5.85 0.36 -1.69 115.31 121.60 2kjb h LEU 35 Ca 0.28 -0.00 0.00 0.00 0.84 0.00 0.00 57.88 59.00 2kjb h LEU 35 Cb 0.74 -0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.77 2kjb h LEU 35 CO -0.06 0.21 0.50 0.77 -0.34 0.00 0.00 178.44 179.51 2kjb h SER 36 N 0.01 0.00 -0.10 1.25 4.64 0.39 -3.34 113.55 116.41 2kjb h SER 36 Ca 0.00 0.00 0.28 0.00 -0.47 0.00 0.00 61.79 61.60 2kjb h SER 36 Cb 0.34 0.00 -0.20 0.00 -0.31 0.00 0.00 62.40 62.23 2kjb h SER 36 CO 0.02 0.00 0.19 0.54 -0.87 0.00 0.00 176.83 176.71 2kjb s VAL 37 N -3.45 -0.10 0.00 0.95 0.11 -0.64 -5.06 120.40 112.21 2kjb s VAL 37 Ca -0.01 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.04 2kjb s VAL 37 Cb 0.03 -0.63 0.00 0.00 -1.53 0.00 0.00 36.38 34.25 2kjb s VAL 37 CO 0.10 0.00 0.00 -1.54 -3.33 0.00 0.00 175.10 170.33 2kjb n SER 38 N 5.31 0.00 -2.84 3.54 3.41 -1.23 -4.88 113.62 116.93 2kjb n SER 38 Ca -0.01 0.00 -0.03 0.00 -0.26 0.00 0.00 58.87 58.57 2kjb n SER 38 Cb 0.56 0.34 -0.02 0.00 -0.26 0.00 0.00 64.21 64.83 2kjb n SER 38 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 2kjb n GLU 39 N -2.21 -2.94 -3.15 4.33 -0.58 -1.26 -5.04 120.64 109.79 2kjb n GLU 39 Ca 0.00 2.37 -0.07 0.00 -0.42 0.00 0.00 57.16 59.04 2kjb n GLU 39 Cb 0.00 -3.24 0.02 0.00 -0.57 0.00 0.00 31.44 27.65 2kjb n GLU 39 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2kjb n ALA 40 N 1.86 -1.31 -1.16 0.62 0.00 -1.26 -5.16 120.51 114.11 2kjb n ALA 40 Ca -0.19 -0.99 -0.29 0.00 0.00 0.00 0.00 53.44 51.96 2kjb n ALA 40 Cb 0.34 0.79 0.16 0.00 0.00 0.00 0.00 19.45 20.74 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 -2.60 3.05 0.09 0.00 0.15 -1.26 -4.71 113.70 108.42 2kjb s SER 41 Ca 0.13 1.39 -0.09 0.00 0.70 0.00 0.00 55.95 58.08 2kjb s SER 41 Cb -0.04 -2.07 -0.20 0.00 -1.71 0.00 0.00 66.02 62.01 2kjb s SER 41 CO 0.10 -2.89 1.20 0.58 1.20 0.00 0.00 173.24 173.43 2kjb h VAL 42 N -1.73 1.37 0.00 4.45 2.07 -2.00 -3.23 116.25 117.18 2kjb h VAL 42 Ca -0.52 -2.53 0.00 0.00 0.82 0.00 0.00 66.70 64.48 2kjb h VAL 42 Cb 1.30 2.58 0.00 0.00 -1.52 0.00 0.00 31.29 33.66 2kjb h VAL 42 CO 0.55 0.76 -0.12 1.23 0.02 0.00 0.00 177.57 180.02 2kjb h GLY 43 N 0.91 0.00 -0.75 2.17 0.00 -1.97 -3.37 103.07 100.05 2kjb h GLY 43 Ca -0.13 0.00 0.11 0.00 0.00 0.00 0.00 47.33 47.31 2kjb h GLY 43 CO 0.20 0.00 -0.44 0.45 0.00 0.00 0.00 176.54 176.75 2kjb h HIS 44 N -0.79 -1.31 -1.21 5.60 -0.00 -1.98 0.75 115.15 116.21 2kjb h HIS 44 Ca 0.00 0.10 0.35 0.00 -0.00 0.00 0.00 60.37 60.82 2kjb h HIS 44 Cb 0.12 0.68 -0.05 0.00 -0.00 0.00 0.00 27.41 28.16 2kjb h HIS 44 CO -0.05 -0.40 1.09 0.97 -0.00 0.00 0.00 177.93 179.53 2kjb h ILE 45 N -0.10 0.13 0.14 2.45 2.10 -1.75 0.44 117.51 120.92 2kjb h ILE 45 Ca 0.24 0.00 -0.19 0.00 1.08 0.00 0.00 64.86 65.99 2kjb h ILE 45 Cb 0.55 0.18 0.02 0.00 -1.09 0.00 0.00 36.82 36.48 2kjb h ILE 45 CO -0.84 0.00 -0.83 0.28 -1.08 0.00 0.00 178.15 175.68 2kjb h SER 46 N 0.00 0.48 0.22 2.19 0.02 0.36 -2.98 113.55 113.84 2kjb h SER 46 Ca 0.58 -0.95 0.01 0.00 -0.84 0.00 0.00 61.79 60.58 2kjb h SER 46 Cb 2.75 -0.16 -0.03 0.00 0.14 0.00 0.00 62.40 65.10 2kjb h SER 46 CO -0.01 1.40 -0.38 -0.74 -1.14 0.00 0.00 176.83 175.97 2kjb h HIS 47 N -0.36 -1.04 -0.10 3.45 -0.00 0.12 0.21 115.15 117.44 2kjb h HIS 47 Ca -0.15 0.02 -0.07 0.00 -0.00 0.00 0.00 60.37 60.17 2kjb h HIS 47 Cb 1.66 0.43 -0.01 0.00 -0.00 0.00 0.00 27.41 29.48 2kjb h HIS 47 CO 0.20 -0.50 -0.26 0.37 -0.00 0.00 0.00 177.93 177.74 2kjb h GLN 48 N -0.68 0.17 0.00 5.26 4.15 -1.68 -1.59 115.11 120.74 2kjb h GLN 48 Ca 0.00 -0.05 0.00 0.00 0.77 0.00 0.00 58.65 59.37 2kjb h GLN 48 Cb 0.66 -0.02 0.00 0.00 0.21 0.00 0.00 27.48 28.34 2kjb h GLN 48 CO -0.16 0.42 0.00 -0.11 -1.93 0.00 0.00 178.83 177.05 2kjb n LEU 49 N -4.18 0.55 -2.49 -2.39 7.94 -0.86 -4.96 117.00 110.63 2kjb n LEU 49 Ca -0.01 0.59 -0.06 0.00 -1.11 0.00 0.00 56.01 55.42 2kjb n LEU 49 Cb 0.35 -0.46 0.01 0.00 0.53 0.00 0.00 43.42 43.84 2kjb n LEU 49 CO 0.39 -0.31 0.03 0.59 -1.11 0.00 0.00 177.39 176.99 2kjb n ASN 50 N -2.06 -6.36 -3.46 1.96 4.13 0.69 -5.05 115.26 105.11 2kjb n ASN 50 Ca 0.04 0.40 -0.14 0.00 1.68 0.00 0.00 54.58 56.56 2kjb n ASN 50 Cb 0.31 -4.22 -0.03 0.00 -1.54 0.00 0.00 39.78 34.30 2kjb n ASN 50 CO 0.00 0.00 0.00 -0.22 0.28 0.00 0.00 177.26 177.32 2kjb s LEU 51 N -2.17 -0.58 -0.42 3.41 2.96 -1.08 -5.04 118.68 115.76 2kjb s LEU 51 Ca 0.18 0.23 -0.29 0.00 -0.22 0.00 0.00 54.13 54.03 2kjb s LEU 51 Cb -0.05 2.53 0.02 0.00 0.50 0.00 0.00 46.19 49.19 2kjb s LEU 51 CO 0.56 -0.82 1.17 -0.44 -1.32 0.00 0.00 176.35 175.50 2kjb s SER 52 N -2.21 6.67 0.00 3.68 0.01 -1.26 -4.66 113.70 115.93 2kjb s SER 52 Ca -0.03 0.69 0.00 0.00 1.31 0.00 0.00 55.95 57.93 2kjb s SER 52 Cb -0.01 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.68 2kjb s SER 52 CO -0.05 -1.18 0.60 0.00 0.41 0.00 0.00 173.24 173.02 2kjb n GLN 53 N 7.61 0.00 -0.05 12.44 6.02 -1.26 -1.67 117.38 140.47 2kjb n GLN 53 Ca 0.13 0.09 -0.16 0.00 -0.01 0.00 0.00 57.00 57.05 2kjb n GLN 53 Cb 0.48 -1.50 -0.07 0.00 1.02 0.00 0.00 30.24 30.18 2kjb n GLN 53 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 2kjb h SER 54 N 0.00 0.79 0.69 1.08 0.87 -2.03 -3.27 113.55 111.68 2kjb h SER 54 Ca 0.00 -0.59 -0.26 0.00 -1.23 0.00 0.00 61.79 59.71 2kjb h SER 54 Cb 0.00 -0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 61.72 2kjb h SER 54 CO 0.00 1.24 -1.28 0.78 -0.53 0.00 0.00 176.83 177.05 2kjb h ASN 55 N 0.38 0.25 0.00 6.23 2.35 -1.74 -3.36 115.58 119.69 2kjb h ASN 55 Ca -0.02 -0.29 0.00 0.00 -0.55 0.00 0.00 56.30 55.44 2kjb h ASN 55 Cb 1.17 -0.08 0.00 0.00 0.05 0.00 0.00 38.32 39.46 2kjb h ASN 55 CO 0.12 1.24 0.00 0.52 -1.65 0.00 0.00 177.43 177.65 2kjb n VAL 56 N -3.41 0.00 -0.32 2.81 0.31 -1.20 0.23 118.33 116.74 2kjb n VAL 56 Ca -0.08 1.29 0.28 0.00 -0.01 0.00 0.00 64.34 65.81 2kjb n VAL 56 Cb 1.00 -1.94 0.53 0.00 -0.91 0.00 0.00 33.84 32.52 2kjb n VAL 56 CO 0.00 0.00 0.00 -1.28 -1.32 0.00 0.00 176.83 174.23 2kjb h SER 57 N 0.00 0.28 0.99 4.52 0.87 -1.75 2.17 113.55 120.62 2kjb h SER 57 Ca 0.00 0.24 -0.13 0.00 -1.23 0.00 0.00 61.79 60.67 2kjb h SER 57 Cb 0.00 0.26 -0.02 0.00 -0.44 0.00 0.00 62.40 62.20 2kjb h SER 57 CO 0.00 -0.36 -0.63 0.45 -0.53 0.00 0.00 176.83 175.76 2kjb h HIS 58 N 0.08 0.00 0.73 2.24 -0.00 -1.38 -2.94 115.15 113.88 2kjb h HIS 58 Ca 0.79 0.00 -0.04 0.00 -0.00 0.00 0.00 60.37 61.13 2kjb h HIS 58 Cb 1.99 0.00 0.01 0.00 -0.00 0.00 0.00 27.41 29.41 2kjb h HIS 58 CO -0.06 0.63 -0.35 0.37 -0.00 0.00 0.00 177.93 178.52 2kjb h GLN 59 N 0.00 -0.94 -0.76 2.45 4.15 1.72 -3.16 115.11 118.57 2kjb h GLN 59 Ca -0.01 0.06 0.05 0.00 0.77 0.00 0.00 58.65 59.53 2kjb h GLN 59 Cb 1.29 0.21 -0.05 0.00 0.21 0.00 0.00 27.48 29.15 2kjb h GLN 59 CO 0.08 -0.63 0.50 -0.07 -1.93 0.00 0.00 178.83 176.78 2kjb h LEU 60 N -1.23 0.74 -0.60 -2.39 3.38 -1.43 -2.73 115.31 111.05 2kjb h LEU 60 Ca -0.10 -0.00 0.09 0.00 0.09 0.00 0.00 57.88 57.96 2kjb h LEU 60 Cb 0.75 -0.16 -0.11 0.00 0.09 0.00 0.00 40.66 41.23 2kjb h LEU 60 CO 0.16 0.49 -0.42 0.50 0.09 0.00 0.00 178.44 179.27 2kjb h LYS 61 N 0.85 -0.20 0.33 1.13 3.64 -1.48 0.32 116.57 121.17 2kjb h LYS 61 Ca 0.32 0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.70 2kjb h LYS 61 Cb 0.16 0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.02 2kjb h LYS 61 CO -0.10 -0.13 -0.28 1.25 -2.27 0.00 0.00 179.45 177.92 2kjb h LEU 62 N -0.20 -0.73 -0.52 5.20 6.46 -1.46 -0.38 115.31 123.67 2kjb h LEU 62 Ca 0.19 0.05 0.09 0.00 -0.12 0.00 0.00 57.88 58.10 2kjb h LEU 62 Cb 0.56 0.23 -0.10 0.00 -0.73 0.00 0.00 40.66 40.62 2kjb h LEU 62 CO -0.70 -0.38 -0.38 -0.07 -0.62 0.00 0.00 178.44 176.28 2kjb h LEU 63 N -0.59 -1.31 -2.20 2.25 4.07 -1.44 0.51 115.31 116.60 2kjb h LEU 63 Ca -0.04 0.23 0.05 0.00 0.08 0.00 0.00 57.88 58.19 2kjb h LEU 63 Cb 0.50 0.61 -0.01 0.00 1.08 0.00 0.00 40.66 42.84 2kjb h LEU 63 CO -0.00 -0.33 0.18 0.50 -1.08 0.00 0.00 178.44 177.70 2kjb h LYS 64 N -0.23 0.00 -0.09 1.13 3.64 -0.28 -0.44 116.57 120.30 2kjb h LYS 64 Ca 0.19 0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 59.48 2kjb h LYS 64 Cb 0.56 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.37 2kjb h LYS 64 CO -0.64 0.00 -0.36 0.66 -2.27 0.00 0.00 179.45 176.84 2kjb h SER 65 N 0.00 0.18 -0.54 4.20 4.64 0.18 -2.98 113.55 119.23 2kjb h SER 65 Ca 0.09 -0.07 -0.27 0.00 -0.47 0.00 0.00 61.79 61.07 2kjb h SER 65 Cb 0.44 -0.05 -0.16 0.00 -0.31 0.00 0.00 62.40 62.32 2kjb h SER 65 CO -0.00 0.53 0.13 1.33 -0.87 0.00 0.00 176.83 177.95 2kjb n VAL 66 N -4.08 2.74 -1.44 0.95 0.24 -0.25 -4.93 118.33 111.57 2kjb n VAL 66 Ca -0.01 -2.48 -0.16 0.00 -2.04 0.00 0.00 64.34 59.65 2kjb n VAL 66 Cb 0.43 -0.36 -0.07 0.00 -1.47 0.00 0.00 33.84 32.37 2kjb n VAL 66 CO 0.00 0.00 0.00 1.41 -2.14 0.00 0.00 176.83 176.10 2kjb n HIS 67 N -1.09 -0.20 0.37 6.34 -0.00 -1.07 -4.79 115.22 114.78 2kjb n HIS 67 Ca 0.41 0.00 0.14 0.00 -0.00 0.00 0.00 57.72 58.26 2kjb n HIS 67 Cb 1.22 -2.89 0.47 0.00 -0.00 0.00 0.00 29.99 28.79 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 -7.22 2.41 3.38 -1.63 -3.43 115.31 108.82 2kjb h LEU 68 Ca -0.32 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.53 2kjb h LEU 68 Cb 1.06 0.00 -0.27 0.00 0.09 0.00 0.00 40.66 41.54 2kjb h LEU 68 CO 0.47 0.00 -0.32 0.68 0.09 0.00 0.00 178.44 179.36 2kjb s VAL 69 N -3.35 -0.08 -0.16 1.22 -7.23 -1.25 -4.67 120.40 104.87 2kjb s VAL 69 Ca 0.05 0.11 -0.08 0.00 -1.81 0.00 0.00 61.98 60.25 2kjb s VAL 69 Cb 0.09 -0.60 -0.04 0.00 0.56 0.00 0.00 36.38 36.39 2kjb s VAL 69 CO 0.54 0.04 0.13 -0.75 -0.31 0.00 0.00 175.10 174.75 2kjb s LYS 70 N 1.51 3.78 0.40 4.82 2.20 -1.11 -4.32 119.74 127.03 2kjb s LYS 70 Ca -0.09 -0.19 -0.06 0.00 -0.36 0.00 0.00 55.97 55.27 2kjb s LYS 70 Cb -0.09 -3.28 -0.05 0.00 -1.51 0.00 0.00 37.83 32.91 2kjb s LYS 70 CO -0.12 0.54 0.70 0.00 -0.36 0.00 0.00 175.35 176.11 2kjb s ALA 71 N -0.35 3.47 -0.13 3.13 0.00 -1.26 -2.27 121.76 124.34 2kjb s ALA 71 Ca 0.11 -0.48 -0.19 0.00 0.00 0.00 0.00 51.96 51.40 2kjb s ALA 71 Cb -0.12 -2.50 0.05 0.00 0.00 0.00 0.00 23.12 20.55 2kjb s ALA 71 CO 0.01 -0.09 0.50 0.15 0.00 0.00 0.00 175.76 176.33 2kjb s LYS 72 N -4.19 0.69 -0.03 0.00 1.02 -1.09 -4.93 119.74 111.20 2kjb s LYS 72 Ca 0.47 0.46 -0.01 0.00 0.02 0.00 0.00 55.97 56.91 2kjb s LYS 72 Cb -0.10 0.33 0.03 0.00 -0.52 0.00 0.00 37.83 37.56 2kjb s LYS 72 CO 0.37 -0.14 0.04 -0.98 -0.92 0.00 0.00 175.35 173.72 2kjb s ARG 73 N -0.28 0.01 -0.44 1.68 3.03 -1.26 -2.82 118.95 118.86 2kjb s ARG 73 Ca -0.04 0.26 0.05 0.00 2.03 0.00 0.00 55.73 58.02 2kjb s ARG 73 Cb -0.03 -0.42 0.18 0.00 -1.03 0.00 0.00 34.95 33.64 2kjb s ARG 73 CO 0.03 -0.24 0.46 -0.65 -1.13 0.00 0.00 175.30 173.77 2kjb s GLN 74 N 1.59 0.95 0.00 3.89 -0.21 -1.26 -4.92 119.66 119.70 2kjb s GLN 74 Ca -0.02 -1.76 0.00 0.00 0.02 0.00 0.00 55.36 53.60 2kjb s GLN 74 Cb -0.13 -0.97 0.00 0.00 1.00 0.00 0.00 33.01 32.92 2kjb s GLN 74 CO -0.03 -1.37 0.00 0.41 -2.12 0.00 0.00 175.29 172.18 2kjb n GLY 75 N 2.89 2.31 0.00 3.09 0.00 -1.26 -4.80 105.19 107.42 2kjb n GLY 75 Ca 0.26 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.28 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 -0.16 0.00 -2.39 1.61 6.02 -1.26 -5.12 117.38 116.08 2kjb n GLN 76 Ca 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 57.00 56.94 2kjb n GLN 76 Cb 0.00 0.00 0.01 0.00 1.02 0.00 0.00 30.24 31.27 2kjb n GLN 76 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 2kjb n SER 77 N 0.00 -1.09 -4.20 1.08 2.88 -1.26 -5.06 113.62 105.97 2kjb n SER 77 Ca 0.00 -1.80 -0.39 0.00 -1.33 0.00 0.00 58.87 55.35 2kjb n SER 77 Cb 0.00 1.83 -0.03 0.00 -0.75 0.00 0.00 64.21 65.26 2kjb n SER 77 CO 0.00 0.00 0.00 0.80 -1.23 0.00 0.00 175.04 174.61 2kjb n MET 78 N -0.26 2.41 -3.70 -1.46 1.56 -1.26 -4.33 117.12 110.08 2kjb n MET 78 Ca -0.04 -2.65 -0.37 0.00 -0.27 0.00 0.00 57.70 54.37 2kjb n MET 78 Cb 0.29 -3.40 -0.07 0.00 2.15 0.00 0.00 33.22 32.20 2kjb n MET 78 CO 0.00 0.00 0.00 0.96 -0.73 0.00 0.00 175.97 176.20 2kjb s ILE 79 N 5.78 5.35 0.68 1.12 -4.36 -1.13 -4.62 121.20 124.02 2kjb s ILE 79 Ca 0.56 0.40 -0.11 0.00 -0.26 0.00 0.00 60.65 61.24 2kjb s ILE 79 Cb 0.07 -3.53 -0.00 0.00 1.25 0.00 0.00 42.46 40.25 2kjb s ILE 79 CO 0.06 0.52 1.07 -0.31 0.24 0.00 0.00 174.94 176.52 2kjb s TYR 80 N -0.37 3.38 -0.21 1.37 1.51 -1.26 -2.65 117.35 119.11 2kjb s TYR 80 Ca 0.15 1.18 -0.11 0.00 -1.01 0.00 0.00 57.07 57.29 2kjb s TYR 80 Cb -0.13 -2.93 0.07 0.00 -0.11 0.00 0.00 41.96 38.87 2kjb s TYR 80 CO 0.04 -1.05 0.50 0.45 -1.11 0.00 0.00 175.55 174.38 2kjb s SER 81 N -4.20 -0.64 -0.37 2.29 0.15 -0.96 -4.90 113.70 105.07 2kjb s SER 81 Ca 0.57 1.12 -0.29 0.00 0.70 0.00 0.00 55.95 58.06 2kjb s SER 81 Cb -0.12 1.12 0.02 0.00 -1.71 0.00 0.00 66.02 65.33 2kjb s SER 81 CO 0.53 -0.21 1.08 -0.22 1.20 0.00 0.00 173.24 175.62 2kjb s LEU 82 N 1.73 3.85 -0.02 3.45 0.20 -1.26 -2.73 118.68 123.90 2kjb s LEU 82 Ca -0.08 0.82 -0.21 0.00 0.69 0.00 0.00 54.13 55.34 2kjb s LEU 82 Cb -0.08 -3.51 -0.12 0.00 -0.43 0.00 0.00 46.19 42.04 2kjb s LEU 82 CO -0.15 -0.99 0.90 0.44 -0.29 0.00 0.00 176.35 176.25 2kjb h ASP 83 N 8.49 -0.52 -0.28 3.68 5.19 -1.89 -3.37 116.42 127.72 2kjb h ASP 83 Ca -0.22 -0.05 -0.26 0.00 -0.62 0.00 0.00 57.03 55.88 2kjb h ASP 83 Cb 1.06 0.14 -0.01 0.00 0.18 0.00 0.00 39.33 40.70 2kjb h ASP 83 CO 1.06 -0.10 0.83 0.47 -3.12 0.00 0.00 179.24 178.37 2kjb n ASP 84 N -5.20 2.37 0.24 6.45 8.00 -1.26 -4.67 116.55 122.49 2kjb n ASP 84 Ca -0.09 -2.62 0.10 0.00 0.71 0.00 0.00 54.79 52.89 2kjb n ASP 84 Cb 0.28 -1.64 0.63 0.00 -0.02 0.00 0.00 41.12 40.36 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 6.16 0.73 -0.03 0.53 2.10 -2.01 -2.52 117.51 122.47 2kjb h ILE 85 Ca 0.16 -0.69 0.01 0.00 1.08 0.00 0.00 64.86 65.42 2kjb h ILE 85 Cb 0.93 1.42 -0.00 0.00 -1.09 0.00 0.00 36.82 38.08 2kjb h ILE 85 CO 1.24 0.17 0.41 0.45 -1.08 0.00 0.00 178.15 179.34 2kjb h HIS 86 N 0.00 0.00 0.09 2.19 3.86 -1.96 0.34 115.15 119.68 2kjb h HIS 86 Ca -0.00 0.00 -0.27 0.00 -1.16 0.00 0.00 60.37 58.94 2kjb h HIS 86 Cb 0.41 0.00 0.02 0.00 1.06 0.00 0.00 27.41 28.89 2kjb h HIS 86 CO 0.00 0.00 -1.16 0.28 0.86 0.00 0.00 177.93 177.91 2kjb h VAL 87 N 0.00 1.37 -0.13 2.45 2.07 -1.84 -2.94 116.25 117.23 2kjb h VAL 87 Ca 0.01 -2.62 0.05 0.00 0.82 0.00 0.00 66.70 64.96 2kjb h VAL 87 Cb 0.83 2.69 -0.06 0.00 -1.52 0.00 0.00 31.29 33.23 2kjb h VAL 87 CO -0.00 0.78 -0.27 0.00 0.02 0.00 0.00 177.57 178.11 2kjb h ALA 88 N 0.50 -0.27 -0.20 1.67 0.00 -0.49 -1.18 119.26 119.28 2kjb h ALA 88 Ca -0.14 0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.69 2kjb h ALA 88 Cb 1.84 0.51 -0.00 0.00 0.00 0.00 0.00 17.79 20.14 2kjb h ALA 88 CO 0.21 -0.73 -0.31 0.00 0.00 0.00 0.00 179.25 178.42 2kjb h THR 89 N -0.34 1.33 -0.25 0.00 1.03 -1.68 -3.00 112.91 110.00 2kjb h THR 89 Ca 0.10 -1.52 0.07 0.00 -0.01 0.00 0.00 66.41 65.05 2kjb h THR 89 Cb 0.49 1.82 -0.01 0.00 -1.07 0.00 0.00 68.15 69.37 2kjb h THR 89 CO -0.32 0.47 0.28 -0.03 -0.01 0.00 0.00 175.52 175.91 2kjb h MET 90 N 0.25 0.00 0.18 0.00 -1.53 -1.31 -2.19 114.93 110.33 2kjb h MET 90 Ca 0.02 0.00 -0.01 0.00 -3.44 0.00 0.00 59.70 56.27 2kjb h MET 90 Cb 0.89 0.00 0.00 0.00 -0.55 0.00 0.00 31.60 31.94 2kjb h MET 90 CO 0.07 0.00 -0.09 1.25 0.14 0.00 0.00 176.91 178.28 2kjb h LEU 91 N 0.00 -0.21 -0.90 3.39 6.46 -1.08 -3.14 115.31 119.83 2kjb h LEU 91 Ca 0.12 -0.29 0.20 0.00 -0.12 0.00 0.00 57.88 57.79 2kjb h LEU 91 Cb 0.67 0.05 -0.17 0.00 -0.73 0.00 0.00 40.66 40.49 2kjb h LEU 91 CO -0.00 0.34 -0.14 0.50 -0.62 0.00 0.00 178.44 178.53 2kjb h LYS 92 N -0.93 0.02 -0.82 1.25 3.64 -1.36 1.32 116.57 119.68 2kjb h LYS 92 Ca -0.02 -0.00 0.08 0.00 -1.27 0.00 0.00 60.65 59.44 2kjb h LYS 92 Cb 0.49 -0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 32.25 2kjb h LYS 92 CO 0.04 0.01 0.54 0.37 -2.27 0.00 0.00 179.45 178.14 2kjb h GLN 93 N 0.02 0.80 0.23 1.90 4.15 -1.59 -2.20 115.11 118.41 2kjb h GLN 93 Ca 0.47 -0.05 -0.01 0.00 0.77 0.00 0.00 58.65 59.83 2kjb h GLN 93 Cb 0.80 -0.18 0.00 0.00 0.21 0.00 0.00 27.48 28.31 2kjb h GLN 93 CO -0.89 0.53 -0.11 0.00 -1.93 0.00 0.00 178.83 176.43 2kjb h ALA 94 N 1.57 -0.30 0.00 3.38 0.00 0.18 -1.23 119.26 122.85 2kjb h ALA 94 Ca 0.37 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.20 2kjb h ALA 94 Cb 0.35 0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.26 2kjb h ALA 94 CO -0.14 -0.66 0.00 -0.89 0.00 0.00 0.00 179.25 177.56 2kjb n ILE 95 N -5.21 1.89 0.90 0.00 2.08 -0.84 0.41 119.36 118.59 2kjb n ILE 95 Ca -0.09 0.53 0.09 0.00 0.56 0.00 0.00 62.75 63.84 2kjb n ILE 95 Cb 0.15 -1.53 -0.05 0.00 -0.75 0.00 0.00 39.64 37.47 2kjb n ILE 95 CO 0.00 0.00 0.00 1.41 0.56 0.00 0.00 176.55 178.52 2kjb n HIS 96 N -1.59 0.00 0.02 1.39 8.25 -0.54 -4.57 115.22 118.17 2kjb n HIS 96 Ca -0.00 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.44 2kjb n HIS 96 Cb 0.00 0.00 -0.01 0.00 1.12 0.00 0.00 29.99 31.11 2kjb n HIS 96 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 2kjb h HIS 97 N 1.24 -0.11 0.00 4.41 6.17 0.77 -3.44 115.15 124.20 2kjb h HIS 97 Ca 0.00 -0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.08 2kjb h HIS 97 Cb 0.58 0.04 0.00 0.00 2.52 0.00 0.00 27.41 30.54 2kjb h HIS 97 CO 0.00 -0.07 0.00 0.00 0.71 0.00 0.00 177.93 178.57 2kjb n ALA 98 N -2.50 0.00 -3.63 5.26 0.00 -1.23 -4.72 120.51 113.69 2kjb n ALA 98 Ca -0.01 0.00 -0.28 0.00 0.00 0.00 0.00 53.44 53.15 2kjb n ALA 98 Cb 0.05 0.00 0.01 0.00 0.00 0.00 0.00 19.45 19.51 2kjb n ALA 98 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 2kjb n ASN 99 N 0.00 -5.30 -3.28 0.00 6.94 -1.26 -3.21 115.26 109.15 2kjb n ASN 99 Ca 0.00 -0.61 -0.10 0.00 -0.02 0.00 0.00 54.58 53.85 2kjb n ASN 99 Cb 0.00 -1.95 0.00 0.00 -2.36 0.00 0.00 39.78 35.47 2kjb n ASN 99 CO 0.00 0.00 0.00 1.41 -1.03 0.00 0.00 177.26 177.64 2kjb n HIS 100 N -1.69 -2.74 -1.41 -2.53 8.25 -1.26 -4.72 115.22 109.12 2kjb n HIS 100 Ca -0.21 1.08 -0.51 0.00 -0.26 0.00 0.00 57.72 57.81 2kjb n HIS 100 Cb 0.68 -3.60 -0.09 0.00 1.12 0.00 0.00 29.99 28.09 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 -1.81 0.63 -1.87 -0.41 -0.02 -1.20 -4.93 135.00 125.39 2kjb n PRO 101 Ca -0.09 0.15 -0.30 0.00 -2.02 0.00 0.00 63.50 61.24 2kjb n PRO 101 Cb 0.56 -2.14 0.21 0.00 -0.02 0.00 0.00 33.50 32.11 2kjb n PRO 101 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 2kjb n LYS 102 N 8.12 -1.40 0.00 -0.52 5.02 -1.26 -5.18 118.16 122.94 2kjb n LYS 102 Ca 0.48 -2.06 0.14 0.00 -2.02 0.00 0.00 58.31 54.86 2kjb n LYS 102 Cb 0.15 -1.40 0.85 0.00 -0.02 0.00 0.00 35.03 34.62 2kjb n LYS 102 CO 0.00 0.00 0.00 -1.91 -0.52 0.00 0.00 177.40 174.97