#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 -0.48 -0.44 -1.04 -1.26 -5.00 114.28 106.07 2kjb n THR 10 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 2kjb n THR 10 Cb 0.00 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.51 2kjb n THR 10 CO 0.00 0.00 0.00 -0.90 -0.64 0.00 0.00 175.07 173.53 2kjb n ASP 11 N -1.43 0.00 -0.26 8.00 5.68 -1.26 -4.93 116.55 122.36 2kjb n ASP 11 Ca 0.00 0.00 -0.07 0.00 -0.50 0.00 0.00 54.79 54.22 2kjb n ASP 11 Cb 0.00 0.00 0.05 0.00 -1.14 0.00 0.00 41.12 40.03 2kjb n ASP 11 CO 0.00 0.00 0.00 0.71 -1.33 0.00 0.00 177.20 176.58 2kjb h THR 12 N 0.00 1.26 -0.40 2.12 1.35 -2.02 -2.81 112.91 112.41 2kjb h THR 12 Ca 0.00 -0.93 -0.07 0.00 -0.55 0.00 0.00 66.41 64.85 2kjb h THR 12 Cb 0.00 0.50 -0.01 0.00 -1.73 0.00 0.00 68.15 66.91 2kjb h THR 12 CO 0.00 0.36 -0.03 0.25 -0.25 0.00 0.00 175.52 175.86 2kjb h LEU 13 N 1.07 0.72 -0.75 3.87 6.46 -1.98 -3.12 115.31 121.57 2kjb h LEU 13 Ca 0.23 -0.32 0.13 0.00 -0.12 0.00 0.00 57.88 57.80 2kjb h LEU 13 Cb 0.34 -0.19 -0.14 0.00 -0.73 0.00 0.00 40.66 39.94 2kjb h LEU 13 CO -0.00 0.87 -0.30 -0.08 -0.62 0.00 0.00 178.44 178.31 2kjb h GLU 14 N 0.55 -0.07 -0.97 1.25 4.81 -1.86 0.48 114.58 118.78 2kjb h GLU 14 Ca 0.11 0.00 0.21 0.00 -0.13 0.00 0.00 59.36 59.56 2kjb h GLU 14 Cb 0.52 0.02 -0.09 0.00 0.63 0.00 0.00 28.75 29.83 2kjb h GLU 14 CO 0.03 -0.05 0.62 0.00 -0.73 0.00 0.00 179.01 178.88 2kjb h ARG 15 N -0.07 0.50 0.00 1.92 2.47 -1.47 0.64 114.38 118.37 2kjb h ARG 15 Ca 0.31 -0.03 -0.02 0.00 -1.26 0.00 0.00 59.98 58.98 2kjb h ARG 15 Cb 0.57 -0.11 -0.00 0.00 -1.65 0.00 0.00 29.97 28.78 2kjb h ARG 15 CO -0.80 0.33 -0.10 0.28 0.56 0.00 0.00 179.97 180.24 2kjb h VAL 16 N 0.52 0.31 0.00 2.04 2.07 -0.12 -1.15 116.25 119.92 2kjb h VAL 16 Ca 0.54 -0.70 0.00 0.00 0.82 0.00 0.00 66.70 67.36 2kjb h VAL 16 Cb 1.17 1.53 0.00 0.00 -1.52 0.00 0.00 31.29 32.47 2kjb h VAL 16 CO -0.27 0.10 0.00 0.71 0.02 0.00 0.00 177.57 178.13 2kjb h THR 17 N 0.00 0.00 0.16 2.57 1.35 0.63 -3.16 112.91 114.46 2kjb h THR 17 Ca -0.00 -0.53 -0.29 0.00 -0.55 0.00 0.00 66.41 65.04 2kjb h THR 17 Cb 0.53 1.53 0.01 0.00 -1.73 0.00 0.00 68.15 68.49 2kjb h THR 17 CO 0.01 0.00 -1.29 -0.08 -0.25 0.00 0.00 175.52 173.91 2kjb h GLU 18 N 0.00 0.36 0.49 4.72 4.81 -0.87 -3.04 114.58 121.06 2kjb h GLU 18 Ca 0.00 -0.60 -0.02 0.00 -0.13 0.00 0.00 59.36 58.61 2kjb h GLU 18 Cb 0.76 0.22 0.00 0.00 0.63 0.00 0.00 28.75 30.36 2kjb h GLU 18 CO 0.00 1.28 -0.24 0.82 -0.73 0.00 0.00 179.01 180.14 2kjb h ILE 19 N 0.11 0.52 -0.84 2.32 2.04 -1.49 0.57 117.51 120.72 2kjb h ILE 19 Ca -0.17 -0.02 0.08 0.00 1.00 0.00 0.00 64.86 65.76 2kjb h ILE 19 Cb 2.01 0.52 -0.07 0.00 -0.74 0.00 0.00 36.82 38.54 2kjb h ILE 19 CO 0.22 0.00 0.50 -0.26 0.00 0.00 0.00 178.15 178.62 2kjb h PHE 20 N -0.67 0.92 0.00 1.37 0.04 -1.68 0.33 116.94 117.26 2kjb h PHE 20 Ca -0.07 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.73 2kjb h PHE 20 Cb 0.51 -0.29 0.00 0.00 2.20 0.00 0.00 35.95 38.37 2kjb h PHE 20 CO -0.04 0.41 0.00 1.17 -0.60 0.00 0.00 178.31 179.25 2kjb n LYS 21 N -4.69 0.21 0.31 1.51 4.81 -1.08 -3.94 118.16 115.30 2kjb n LYS 21 Ca 0.13 0.20 -0.18 0.00 -0.87 0.00 0.00 58.31 57.60 2kjb n LYS 21 Cb 0.24 -1.76 -0.09 0.00 0.02 0.00 0.00 35.03 33.44 2kjb n LYS 21 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2kjb h ALA 22 N 2.57 -1.05 -3.02 3.14 0.00 0.24 -3.43 119.26 117.71 2kjb h ALA 22 Ca 0.00 -0.18 -0.22 0.00 0.00 0.00 0.00 54.91 54.51 2kjb h ALA 22 Cb 0.66 0.63 0.12 0.00 0.00 0.00 0.00 17.79 19.21 2kjb h ALA 22 CO 0.00 -1.12 -0.07 1.47 0.00 0.00 0.00 179.25 179.52 2kjb n LEU 23 N -5.55 0.00 0.00 0.00 -0.00 -1.24 -4.86 117.00 105.35 2kjb n LEU 23 Ca -0.12 -0.54 0.00 0.00 -0.00 0.00 0.00 56.01 55.35 2kjb n LEU 23 Cb 0.44 -0.58 0.00 0.00 -0.00 0.00 0.00 43.42 43.28 2kjb n LEU 23 CO 0.29 -2.18 0.00 0.61 -0.00 0.00 0.00 177.39 176.11 2kjb n GLY 24 N -3.10 0.49 3.70 1.47 0.00 -1.26 -5.07 105.19 101.42 2kjb n GLY 24 Ca 0.08 0.39 -0.42 0.00 0.00 0.00 0.00 46.02 46.07 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 1.96 6.62 0.57 1.61 1.01 -1.26 -4.83 116.67 122.34 2kjb s ASP 25 Ca 0.00 2.52 0.45 0.00 0.71 0.00 0.00 52.55 56.23 2kjb s ASP 25 Cb 0.00 -2.58 1.59 0.00 1.01 0.00 0.00 42.92 42.94 2kjb s ASP 25 CO 0.00 -0.84 1.56 0.10 0.21 0.00 0.00 175.17 176.19 2kjb h TYR 26 N 7.59 0.00 0.00 4.23 -0.00 -2.04 1.21 116.97 127.95 2kjb h TYR 26 Ca -0.42 0.00 0.00 0.00 0.00 0.00 0.00 58.73 58.31 2kjb h TYR 26 Cb 1.20 0.00 0.00 0.00 0.00 0.00 0.00 36.73 37.93 2kjb h TYR 26 CO 0.72 0.00 0.02 0.09 -0.00 0.00 0.00 178.16 178.99 2kjb n ASN 27 N -3.84 0.00 0.18 0.10 3.02 -1.26 -1.29 115.26 112.17 2kjb n ASN 27 Ca 0.39 0.18 0.03 0.00 -0.03 0.00 0.00 54.58 55.16 2kjb n ASN 27 Cb 1.86 -0.18 0.34 0.00 -0.61 0.00 0.00 39.78 41.19 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 0.00 0.18 3.52 9.65 0.12 -3.09 114.38 124.75 2kjb h ARG 28 Ca 0.00 0.00 -0.01 0.00 -1.10 0.00 0.00 59.98 58.87 2kjb h ARG 28 Cb 0.04 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.62 2kjb h ARG 28 CO 0.00 0.41 -0.08 0.82 2.80 0.00 0.00 179.97 183.91 2kjb h ILE 29 N 0.00 0.19 0.00 1.20 1.08 -1.42 -3.16 117.51 115.39 2kjb h ILE 29 Ca -0.00 -0.93 0.00 0.00 -0.39 0.00 0.00 64.86 63.54 2kjb h ILE 29 Cb 0.78 0.33 0.00 0.00 -3.07 0.00 0.00 36.82 34.86 2kjb h ILE 29 CO 0.05 0.06 0.00 -1.14 -0.69 0.00 0.00 178.15 176.43 2kjb n ARG 30 N -4.93 0.00 -0.32 2.37 0.63 -1.24 -1.32 116.66 111.86 2kjb n ARG 30 Ca -0.04 0.83 0.20 0.00 -0.92 0.00 0.00 57.85 57.92 2kjb n ARG 30 Cb 0.14 -1.45 0.40 0.00 0.45 0.00 0.00 32.46 32.00 2kjb n ARG 30 CO 0.00 0.00 0.00 0.97 -2.51 0.00 0.00 177.63 176.09 2kjb h ILE 31 N 0.00 0.19 -0.59 5.15 2.10 -1.73 0.72 117.51 123.35 2kjb h ILE 31 Ca 0.00 -0.05 0.03 0.00 1.08 0.00 0.00 64.86 65.91 2kjb h ILE 31 Cb 0.00 0.02 -0.03 0.00 -1.09 0.00 0.00 36.82 35.72 2kjb h ILE 31 CO 0.00 0.03 0.39 -0.03 -1.08 0.00 0.00 178.15 177.46 2kjb h MET 32 N 0.16 0.70 -0.21 2.19 4.05 -1.17 -0.45 114.93 120.21 2kjb h MET 32 Ca 0.67 -0.04 -0.06 0.00 -0.28 0.00 0.00 59.70 59.99 2kjb h MET 32 Cb 1.52 -0.16 -0.01 0.00 -0.80 0.00 0.00 31.60 32.15 2kjb h MET 32 CO -0.72 0.46 -0.14 0.93 0.23 0.00 0.00 176.91 177.68 2kjb h GLU 33 N 0.72 0.34 0.10 0.39 5.08 0.14 -1.49 114.58 119.87 2kjb h GLU 33 Ca 0.23 -0.09 -0.23 0.00 -1.00 0.00 0.00 59.36 58.27 2kjb h GLU 33 Cb 0.04 -0.04 0.02 0.00 0.50 0.00 0.00 28.75 29.27 2kjb h GLU 33 CO -0.06 0.48 -0.96 1.25 -1.00 0.00 0.00 179.01 178.72 2kjb h LEU 34 N 0.32 0.67 -1.89 1.33 7.12 -1.03 -3.22 115.31 118.61 2kjb h LEU 34 Ca 0.06 -0.85 -0.01 0.00 0.13 0.00 0.00 57.88 57.21 2kjb h LEU 34 Cb 0.44 -0.21 -0.00 0.00 -0.53 0.00 0.00 40.66 40.35 2kjb h LEU 34 CO 0.03 1.45 -0.06 0.25 -0.13 0.00 0.00 178.44 179.97 2kjb h LEU 35 N -0.01 0.00 -0.53 2.25 5.85 -0.95 -1.97 115.31 119.95 2kjb h LEU 35 Ca -0.15 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.57 2kjb h LEU 35 Cb 1.69 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.72 2kjb h LEU 35 CO 0.18 0.06 0.65 -1.28 -0.34 0.00 0.00 178.44 177.72 2kjb h SER 36 N 0.00 0.00 0.05 1.25 0.87 -1.28 0.87 113.55 115.31 2kjb h SER 36 Ca -0.00 0.00 -0.19 0.00 -1.23 0.00 0.00 61.79 60.37 2kjb h SER 36 Cb 0.12 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.06 2kjb h SER 36 CO 0.01 0.00 -1.00 0.58 -0.53 0.00 0.00 176.83 175.89 2kjb h VAL 37 N 0.00 1.19 -4.97 2.23 2.07 -1.57 -3.50 116.25 111.70 2kjb h VAL 37 Ca 0.00 -2.31 0.00 0.00 0.82 0.00 0.00 66.70 65.21 2kjb h VAL 37 Cb 1.31 2.72 0.00 0.00 -1.52 0.00 0.00 31.29 33.80 2kjb h VAL 37 CO 0.00 0.54 -0.37 -0.24 0.02 0.00 0.00 177.57 177.53 2kjb n SER 38 N -4.27 -7.12 -2.67 0.57 2.88 0.30 -5.01 113.62 98.29 2kjb n SER 38 Ca -0.24 0.39 -0.05 0.00 -1.33 0.00 0.00 58.87 57.65 2kjb n SER 38 Cb 0.72 -4.78 0.03 0.00 -0.75 0.00 0.00 64.21 59.42 2kjb n SER 38 CO 0.00 0.00 0.00 1.21 -1.23 0.00 0.00 175.04 175.02 2kjb n GLU 39 N -0.52 0.46 -3.81 -1.46 4.07 -1.26 -5.09 120.64 113.04 2kjb n GLU 39 Ca 0.09 -1.01 -0.06 0.00 -0.06 0.00 0.00 57.16 56.11 2kjb n GLU 39 Cb 0.41 -0.04 -0.02 0.00 -0.06 0.00 0.00 31.44 31.74 2kjb n GLU 39 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2kjb s ALA 40 N 0.08 -1.37 0.94 4.31 0.00 -1.26 -5.08 121.76 119.37 2kjb s ALA 40 Ca 0.09 -0.13 -0.08 0.00 0.00 0.00 0.00 51.96 51.84 2kjb s ALA 40 Cb 0.16 0.78 0.12 0.00 0.00 0.00 0.00 23.12 24.18 2kjb s ALA 40 CO -0.04 -1.03 0.71 0.43 0.00 0.00 0.00 175.76 175.83 2kjb n SER 41 N -0.46 0.15 0.04 0.00 7.64 -1.26 -4.75 113.62 114.98 2kjb n SER 41 Ca -0.05 -1.32 -0.14 0.00 1.01 0.00 0.00 58.87 58.37 2kjb n SER 41 Cb 0.60 -0.53 -0.03 0.00 -1.01 0.00 0.00 64.21 63.23 2kjb n SER 41 CO 0.00 0.00 0.00 -0.37 -3.01 0.00 0.00 175.04 171.66 2kjb h VAL 42 N -1.29 1.35 0.00 0.44 -1.51 -1.98 -3.22 116.25 110.03 2kjb h VAL 42 Ca -0.23 -2.20 -0.28 0.00 -1.23 0.00 0.00 66.70 62.76 2kjb h VAL 42 Cb 0.65 2.20 -0.04 0.00 -2.13 0.00 0.00 31.29 31.97 2kjb h VAL 42 CO 0.17 0.67 -1.60 0.61 -1.23 0.00 0.00 177.57 176.19 2kjb n GLY 43 N 0.77 -0.72 0.49 5.19 0.00 -1.26 -4.20 105.19 105.46 2kjb n GLY 43 Ca -0.07 0.02 0.33 0.00 0.00 0.00 0.00 46.02 46.30 2kjb n GLY 43 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 2kjb h HIS 44 N -1.00 0.30 0.00 1.61 -0.00 -1.96 1.19 115.15 115.29 2kjb h HIS 44 Ca -0.43 0.01 -0.02 0.00 -0.00 0.00 0.00 60.37 59.93 2kjb h HIS 44 Cb 1.35 -0.08 -0.00 0.00 -0.00 0.00 0.00 27.41 28.67 2kjb h HIS 44 CO 0.01 -0.01 -0.09 0.97 -0.00 0.00 0.00 177.93 178.81 2kjb h ILE 45 N 0.14 0.18 0.09 2.45 2.10 -1.74 -3.02 117.51 117.72 2kjb h ILE 45 Ca 0.64 -0.94 -0.13 0.00 1.08 0.00 0.00 64.86 65.51 2kjb h ILE 45 Cb 2.17 1.80 0.02 0.00 -1.09 0.00 0.00 36.82 39.72 2kjb h ILE 45 CO -0.17 0.09 -0.58 -1.28 -1.08 0.00 0.00 178.15 175.13 2kjb h SER 46 N 0.00 0.35 0.14 2.19 0.87 0.13 -3.23 113.55 114.00 2kjb h SER 46 Ca -0.00 -0.94 -0.01 0.00 -1.23 0.00 0.00 61.79 59.61 2kjb h SER 46 Cb 0.79 -0.11 0.00 0.00 -0.44 0.00 0.00 62.40 62.64 2kjb h SER 46 CO 0.01 1.26 -0.07 -0.74 -0.53 0.00 0.00 176.83 176.77 2kjb h HIS 47 N -0.50 -0.17 0.00 2.24 -0.00 -1.52 0.43 115.15 115.64 2kjb h HIS 47 Ca -0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.27 2kjb h HIS 47 Cb 1.43 0.06 0.00 0.00 -0.00 0.00 0.00 27.41 28.90 2kjb h HIS 47 CO 0.21 0.03 0.00 1.04 -0.00 0.00 0.00 177.93 179.21 2kjb n GLN 48 N -5.10 0.53 0.00 5.26 1.13 -1.14 -1.72 117.38 116.34 2kjb n GLN 48 Ca -0.09 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 54.97 2kjb n GLN 48 Cb 0.16 -1.07 0.00 0.00 0.11 0.00 0.00 30.24 29.44 2kjb n GLN 48 CO 0.00 0.00 0.00 -0.11 -1.44 0.00 0.00 177.06 175.51 2kjb n LEU 49 N -0.31 0.00 -2.42 1.08 7.94 -0.72 -5.05 117.00 117.52 2kjb n LEU 49 Ca 0.00 -0.13 -0.03 0.00 -1.11 0.00 0.00 56.01 54.74 2kjb n LEU 49 Cb 0.03 0.00 0.00 0.00 0.53 0.00 0.00 43.42 43.99 2kjb n LEU 49 CO 0.00 0.00 -0.16 0.59 -1.11 0.00 0.00 177.39 176.71 2kjb n ASN 50 N -0.40 -6.31 -3.58 1.96 5.03 0.14 -5.04 115.26 107.07 2kjb n ASN 50 Ca 0.00 0.72 -0.16 0.00 0.87 0.00 0.00 54.58 56.01 2kjb n ASN 50 Cb 0.00 -4.14 -0.07 0.00 -1.02 0.00 0.00 39.78 34.55 2kjb n ASN 50 CO 0.00 0.00 0.00 -0.22 -1.83 0.00 0.00 177.26 175.21 2kjb s LEU 51 N -1.65 -0.53 -0.28 3.41 1.98 -1.06 -5.02 118.68 115.53 2kjb s LEU 51 Ca 0.09 0.90 -0.29 0.00 -2.89 0.00 0.00 54.13 51.94 2kjb s LEU 51 Cb -0.02 2.38 -0.01 0.00 0.66 0.00 0.00 46.19 49.20 2kjb s LEU 51 CO 0.56 -0.47 1.38 -0.44 -1.89 0.00 0.00 176.35 175.50 2kjb s SER 52 N -0.66 6.59 0.00 3.68 0.01 -1.26 -4.68 113.70 117.38 2kjb s SER 52 Ca -0.07 1.31 0.00 0.00 1.31 0.00 0.00 55.95 58.50 2kjb s SER 52 Cb -0.02 -2.54 0.00 0.00 0.21 0.00 0.00 66.02 63.67 2kjb s SER 52 CO 0.06 -1.13 0.62 0.00 0.41 0.00 0.00 173.24 173.20 2kjb n GLN 53 N 7.41 0.00 0.19 12.44 3.00 -1.26 -0.35 117.38 138.82 2kjb n GLN 53 Ca 0.16 0.16 0.12 0.00 -0.01 0.00 0.00 57.00 57.43 2kjb n GLN 53 Cb 0.46 -1.53 0.15 0.00 0.00 0.00 0.00 30.24 29.32 2kjb n GLN 53 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.06 178.09 2kjb h SER 54 N 0.00 0.00 0.03 1.08 0.87 -2.04 -3.36 113.55 110.13 2kjb h SER 54 Ca 0.00 -0.00 -0.39 0.00 -1.23 0.00 0.00 61.79 60.17 2kjb h SER 54 Cb 0.06 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 61.96 2kjb h SER 54 CO 0.00 0.00 -2.32 0.59 -0.53 0.00 0.00 176.83 174.57 2kjb n ASN 55 N -2.99 2.00 -0.14 6.23 3.02 0.53 -4.45 115.26 119.46 2kjb n ASN 55 Ca 0.03 0.05 -0.11 0.00 -0.03 0.00 0.00 54.58 54.53 2kjb n ASN 55 Cb 0.53 -0.61 -0.08 0.00 -0.61 0.00 0.00 39.78 39.01 2kjb n ASN 55 CO 0.00 0.00 0.00 -0.37 -2.62 0.00 0.00 177.26 174.27 2kjb h VAL 56 N -0.23 0.00 -1.02 2.41 -1.51 -1.69 0.20 116.25 114.40 2kjb h VAL 56 Ca -0.56 0.00 0.28 0.00 -1.23 0.00 0.00 66.70 65.19 2kjb h VAL 56 Cb 1.84 0.00 -0.13 0.00 -2.13 0.00 0.00 31.29 30.87 2kjb h VAL 56 CO -0.12 0.00 0.61 -1.28 -1.23 0.00 0.00 177.57 175.55 2kjb h SER 57 N -0.27 0.57 0.33 4.19 0.87 -1.82 0.57 113.55 118.00 2kjb h SER 57 Ca 0.07 0.15 -0.13 0.00 -1.23 0.00 0.00 61.79 60.64 2kjb h SER 57 Cb 0.45 0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 62.46 2kjb h SER 57 CO -0.51 0.01 -0.54 -0.74 -0.53 0.00 0.00 176.83 174.53 2kjb h HIS 58 N 0.45 0.28 0.11 2.24 6.17 -0.95 -3.20 115.15 120.24 2kjb h HIS 58 Ca 0.67 -0.10 -0.01 0.00 0.71 0.00 0.00 60.37 61.65 2kjb h HIS 58 Cb 1.47 -0.05 0.00 0.00 2.52 0.00 0.00 27.41 31.35 2kjb h HIS 58 CO -0.01 0.72 -0.05 1.96 0.71 0.00 0.00 177.93 181.26 2kjb h GLN 59 N 0.18 -0.14 0.25 5.26 4.20 0.27 -3.29 115.11 121.83 2kjb h GLN 59 Ca 0.00 0.01 0.01 0.00 0.06 0.00 0.00 58.65 58.73 2kjb h GLN 59 Cb 1.01 0.03 -0.04 0.00 0.30 0.00 0.00 27.48 28.78 2kjb h GLN 59 CO 0.08 0.22 -0.41 -0.07 -0.67 0.00 0.00 178.83 177.99 2kjb h LEU 60 N -0.52 -1.17 -0.45 1.46 3.38 -1.44 -1.00 115.31 115.57 2kjb h LEU 60 Ca -0.01 0.12 0.04 0.00 0.09 0.00 0.00 57.88 58.11 2kjb h LEU 60 Cb 0.42 0.42 -0.05 0.00 0.09 0.00 0.00 40.66 41.54 2kjb h LEU 60 CO 0.02 -0.52 -0.27 0.29 0.09 0.00 0.00 178.44 178.06 2kjb n LYS 61 N -5.48 -0.20 -0.14 1.13 5.02 -1.21 0.88 118.16 118.17 2kjb n LYS 61 Ca -0.09 1.20 -0.06 0.00 -2.02 0.00 0.00 58.31 57.35 2kjb n LYS 61 Cb 0.39 -1.78 0.03 0.00 -0.02 0.00 0.00 35.03 33.64 2kjb n LYS 61 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 2kjb h LEU 62 N 0.00 0.32 -1.13 -0.35 5.85 -1.62 0.05 115.31 118.44 2kjb h LEU 62 Ca 0.07 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.80 2kjb h LEU 62 Cb 0.19 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.14 2kjb h LEU 62 CO -0.43 0.23 0.42 0.25 -0.34 0.00 0.00 178.44 178.58 2kjb h LEU 63 N 0.44 0.91 0.21 2.25 5.85 0.41 -2.94 115.31 122.45 2kjb h LEU 63 Ca 0.19 -0.06 -0.32 0.00 0.84 0.00 0.00 57.88 58.52 2kjb h LEU 63 Cb 0.09 -0.23 0.03 0.00 0.37 0.00 0.00 40.66 40.91 2kjb h LEU 63 CO -0.13 0.72 -1.41 0.11 -0.34 0.00 0.00 178.44 177.40 2kjb h LYS 64 N 1.04 0.44 -0.78 1.25 1.57 0.81 -3.32 116.57 117.59 2kjb h LYS 64 Ca 0.27 -0.76 0.13 0.00 -1.87 0.00 0.00 60.65 58.41 2kjb h LYS 64 Cb 0.00 0.28 -0.09 0.00 0.08 0.00 0.00 32.23 32.51 2kjb h LYS 64 CO -0.05 1.36 0.37 1.03 -0.57 0.00 0.00 179.45 181.60 2kjb h SER 65 N 0.12 0.44 0.00 0.86 0.87 -0.82 0.15 113.55 115.18 2kjb h SER 65 Ca -0.22 0.08 0.00 0.00 -1.23 0.00 0.00 61.79 60.43 2kjb h SER 65 Cb 2.10 0.02 0.00 0.00 -0.44 0.00 0.00 62.40 64.08 2kjb h SER 65 CO 0.25 0.21 0.00 1.33 -0.53 0.00 0.00 176.83 178.09 2kjb n VAL 66 N -4.90 0.00 -1.11 2.23 0.24 -1.14 -4.74 118.33 108.91 2kjb n VAL 66 Ca 0.14 0.00 -0.04 0.00 -2.04 0.00 0.00 64.34 62.40 2kjb n VAL 66 Cb 0.37 -0.97 -0.02 0.00 -1.47 0.00 0.00 33.84 31.75 2kjb n VAL 66 CO 0.00 0.00 0.00 1.57 -2.14 0.00 0.00 176.83 176.26 2kjb n HIS 67 N -0.98 0.00 0.00 6.34 -0.00 0.54 -4.95 115.22 116.17 2kjb n HIS 67 Ca 0.01 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.19 2kjb n HIS 67 Cb 0.00 -1.12 0.00 0.00 -0.12 0.00 0.00 29.99 28.76 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 -0.45 1.35 -4.80 0.27 4.77 -1.25 -4.92 117.00 111.97 2kjb n LEU 68 Ca -0.04 0.23 -0.34 0.00 -0.03 0.00 0.00 56.01 55.83 2kjb n LEU 68 Cb 0.19 -0.25 -0.05 0.00 -2.33 0.00 0.00 43.42 40.98 2kjb n LEU 68 CO 0.06 -0.25 0.70 -0.69 -1.33 0.00 0.00 177.39 175.87 2kjb s VAL 69 N -0.51 3.96 0.34 4.08 1.01 -1.25 -4.82 120.40 123.22 2kjb s VAL 69 Ca 0.00 1.26 0.02 0.00 0.00 0.00 0.00 61.98 63.26 2kjb s VAL 69 Cb 0.00 -3.53 0.02 0.00 0.00 0.00 0.00 36.38 32.88 2kjb s VAL 69 CO 0.00 -0.23 0.20 0.29 0.00 0.00 0.00 175.10 175.36 2kjb n LYS 70 N -0.75 1.04 -3.52 2.72 5.02 -1.20 -4.63 118.16 116.84 2kjb n LYS 70 Ca 0.08 -2.17 -0.14 0.00 -2.02 0.00 0.00 58.31 54.06 2kjb n LYS 70 Cb 0.53 0.31 -0.05 0.00 -0.02 0.00 0.00 35.03 35.80 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 -2.50 -1.80 0.05 7.82 0.00 -1.26 -3.36 121.76 120.71 2kjb s ALA 71 Ca 0.15 1.27 -0.02 0.00 0.00 0.00 0.00 51.96 53.36 2kjb s ALA 71 Cb -0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 23.12 23.02 2kjb s ALA 71 CO 0.10 -0.43 0.00 0.15 0.00 0.00 0.00 175.76 175.58 2kjb s LYS 72 N -1.63 0.63 -0.05 0.00 1.02 -1.24 -4.99 119.74 113.47 2kjb s LYS 72 Ca -0.06 -1.15 0.01 0.00 0.02 0.00 0.00 55.97 54.79 2kjb s LYS 72 Cb -0.00 0.22 0.02 0.00 -0.52 0.00 0.00 37.83 37.55 2kjb s LYS 72 CO 0.03 -0.13 -0.05 -0.98 -0.92 0.00 0.00 175.35 173.30 2kjb s ARG 73 N -3.77 0.96 -0.48 1.68 1.70 -1.26 -2.80 118.95 114.97 2kjb s ARG 73 Ca 0.05 -0.13 0.06 0.00 -0.47 0.00 0.00 55.73 55.25 2kjb s ARG 73 Cb 0.07 -0.98 0.25 0.00 -0.57 0.00 0.00 34.95 33.72 2kjb s ARG 73 CO -0.10 -0.11 0.92 0.00 -1.08 0.00 0.00 175.30 174.93 2kjb n GLN 74 N 4.21 0.81 0.00 3.89 10.64 -1.26 -5.02 117.38 130.65 2kjb n GLN 74 Ca -0.21 -1.79 0.00 0.00 -1.83 0.00 0.00 57.00 53.16 2kjb n GLN 74 Cb 0.51 -1.40 0.00 0.00 -0.86 0.00 0.00 30.24 28.48 2kjb n GLN 74 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 2kjb n GLY 75 N 1.46 -0.38 1.54 2.61 0.00 -1.26 -5.00 105.19 104.15 2kjb n GLY 75 Ca 0.09 0.18 0.00 0.00 0.00 0.00 0.00 46.02 46.29 2kjb n GLY 75 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2kjb n GLN 76 N 0.00 0.00 0.00 1.61 6.02 -1.26 -5.14 117.38 118.61 2kjb n GLN 76 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 2kjb n GLN 76 Cb 0.00 0.00 0.00 0.00 1.02 0.00 0.00 30.24 31.26 2kjb n GLN 76 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 2kjb n SER 77 N -2.16 -1.37 -3.95 1.08 7.64 -1.26 -5.02 113.62 108.58 2kjb n SER 77 Ca 0.00 -0.11 -0.30 0.00 1.01 0.00 0.00 58.87 59.47 2kjb n SER 77 Cb 0.00 0.00 -0.16 0.00 -1.01 0.00 0.00 64.21 63.04 2kjb n SER 77 CO 0.00 0.00 0.00 -0.04 -3.01 0.00 0.00 175.04 171.99 2kjb s MET 78 N -2.37 1.72 -0.89 1.43 -1.94 -1.26 -4.52 119.30 111.47 2kjb s MET 78 Ca 0.00 -0.87 -0.22 0.00 -1.71 0.00 0.00 55.69 52.90 2kjb s MET 78 Cb 0.00 -2.44 0.08 0.00 2.01 0.00 0.00 34.83 34.48 2kjb s MET 78 CO 0.00 -0.52 1.22 0.42 -0.01 0.00 0.00 175.02 176.13 2kjb s ILE 79 N 1.43 4.29 0.64 2.53 -1.09 -1.12 -4.53 121.20 123.34 2kjb s ILE 79 Ca -0.03 -0.88 -0.17 0.00 -2.23 0.00 0.00 60.65 57.34 2kjb s ILE 79 Cb -0.17 -4.87 -0.01 0.00 -1.58 0.00 0.00 42.46 35.83 2kjb s ILE 79 CO -0.07 -1.67 1.15 -0.31 -1.23 0.00 0.00 174.94 172.80 2kjb s TYR 80 N 4.00 2.48 -0.29 3.97 2.02 -1.26 -3.65 117.35 124.62 2kjb s TYR 80 Ca 0.35 1.55 -0.24 0.00 -0.37 0.00 0.00 57.07 58.37 2kjb s TYR 80 Cb -0.06 -3.31 0.14 0.00 -0.40 0.00 0.00 41.96 38.34 2kjb s TYR 80 CO -0.04 -1.94 1.13 0.45 -1.57 0.00 0.00 175.55 173.59 2kjb s SER 81 N -2.12 -0.35 0.61 2.29 0.15 -1.21 -4.84 113.70 108.22 2kjb s SER 81 Ca 0.71 0.65 -0.01 0.00 0.70 0.00 0.00 55.95 58.00 2kjb s SER 81 Cb -0.25 0.74 0.04 0.00 -1.71 0.00 0.00 66.02 64.84 2kjb s SER 81 CO 0.38 -0.11 0.25 0.00 1.20 0.00 0.00 173.24 174.95 2kjb n LEU 82 N 2.28 0.00 0.00 3.45 -0.00 -1.26 -3.21 117.00 118.27 2kjb n LEU 82 Ca -0.13 -0.43 0.00 0.00 -0.00 0.00 0.00 56.01 55.45 2kjb n LEU 82 Cb 0.56 -0.17 0.00 0.00 -0.00 0.00 0.00 43.42 43.81 2kjb n LEU 82 CO 0.02 -0.64 -0.31 -0.90 -0.00 0.00 0.00 177.39 175.56 2kjb n ASP 83 N -3.04 0.01 -4.57 1.45 5.75 -1.26 -4.93 116.55 109.96 2kjb n ASP 83 Ca 0.04 0.00 -0.35 0.00 -0.01 0.00 0.00 54.79 54.47 2kjb n ASP 83 Cb 0.13 0.00 -0.03 0.00 -1.03 0.00 0.00 41.12 40.19 2kjb n ASP 83 CO 0.00 0.00 0.00 -1.81 -0.11 0.00 0.00 177.20 175.28 2kjb s ASP 84 N -4.99 5.90 0.00 -1.12 1.01 -1.26 -4.74 116.67 111.47 2kjb s ASP 84 Ca 0.00 -1.81 0.02 0.00 0.71 0.00 0.00 52.55 51.48 2kjb s ASP 84 Cb 0.00 -2.58 0.14 0.00 1.01 0.00 0.00 42.92 41.49 2kjb s ASP 84 CO 0.00 -2.14 0.64 2.30 0.21 0.00 0.00 175.17 176.19 2kjb n ILE 85 N 7.18 0.05 -0.09 0.77 -5.35 -1.26 -2.17 119.36 118.49 2kjb n ILE 85 Ca 0.44 0.01 -0.12 0.00 -0.27 0.00 0.00 62.75 62.82 2kjb n ILE 85 Cb 0.47 -0.97 -0.04 0.00 -1.74 0.00 0.00 39.64 37.35 2kjb n ILE 85 CO 0.00 0.00 0.00 -0.74 -1.76 0.00 0.00 176.55 174.05 2kjb h HIS 86 N 0.00 0.60 -0.29 4.28 2.76 -2.01 -3.14 115.15 117.35 2kjb h HIS 86 Ca 0.00 -0.14 0.05 0.00 -2.20 0.00 0.00 60.37 58.07 2kjb h HIS 86 Cb 0.00 -0.14 -0.04 0.00 1.55 0.00 0.00 27.41 28.78 2kjb h HIS 86 CO 0.00 0.77 0.02 0.28 -1.30 0.00 0.00 177.93 177.70 2kjb h VAL 87 N 0.27 0.82 -0.57 5.26 2.07 -1.86 0.42 116.25 122.66 2kjb h VAL 87 Ca 0.06 -0.04 0.11 0.00 0.82 0.00 0.00 66.70 67.65 2kjb h VAL 87 Cb 0.60 0.69 -0.11 0.00 -1.52 0.00 0.00 31.29 30.94 2kjb h VAL 87 CO 0.03 0.02 -0.30 0.00 0.02 0.00 0.00 177.57 177.35 2kjb h ALA 88 N 1.24 0.04 -0.22 1.67 0.00 -1.73 -0.50 119.26 119.77 2kjb h ALA 88 Ca 0.14 0.17 -0.07 0.00 0.00 0.00 0.00 54.91 55.15 2kjb h ALA 88 Cb 0.17 0.71 -0.00 0.00 0.00 0.00 0.00 17.79 18.66 2kjb h ALA 88 CO -0.21 -0.63 -0.15 1.79 0.00 0.00 0.00 179.25 180.05 2kjb h THR 89 N -0.14 1.31 -1.29 0.00 1.35 -1.40 -2.90 112.91 109.84 2kjb h THR 89 Ca 0.24 -1.26 0.37 0.00 -0.55 0.00 0.00 66.41 65.22 2kjb h THR 89 Cb 0.53 1.66 -0.05 0.00 -1.73 0.00 0.00 68.15 68.56 2kjb h THR 89 CO -0.65 0.39 0.92 -0.03 -0.25 0.00 0.00 175.52 175.90 2kjb h MET 90 N 0.18 0.01 0.19 4.72 4.05 0.12 0.22 114.93 124.43 2kjb h MET 90 Ca 0.04 -0.00 -0.01 0.00 -0.28 0.00 0.00 59.70 59.45 2kjb h MET 90 Cb 0.66 -0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.46 2kjb h MET 90 CO 0.04 0.01 -0.09 1.25 0.23 0.00 0.00 176.91 178.35 2kjb h LEU 91 N 0.02 -0.22 -0.91 3.39 6.46 -0.94 -3.01 115.31 120.11 2kjb h LEU 91 Ca 0.62 0.01 0.23 0.00 -0.12 0.00 0.00 57.88 58.61 2kjb h LEU 91 Cb 2.45 0.06 -0.13 0.00 -0.73 0.00 0.00 40.66 42.31 2kjb h LEU 91 CO -0.02 -0.03 0.40 0.11 -0.62 0.00 0.00 178.44 178.28 2kjb h LYS 92 N -0.51 0.38 -0.75 1.25 1.57 -1.25 0.94 116.57 118.20 2kjb h LYS 92 Ca -0.03 -0.02 0.18 0.00 -1.87 0.00 0.00 60.65 58.91 2kjb h LYS 92 Cb 0.20 -0.09 -0.04 0.00 0.08 0.00 0.00 32.23 32.38 2kjb h LYS 92 CO 0.04 0.25 0.52 0.37 -0.57 0.00 0.00 179.45 180.06 2kjb h GLN 93 N 0.39 0.21 -0.05 3.15 -0.00 -0.66 0.73 115.11 118.88 2kjb h GLN 93 Ca 0.57 -0.01 -0.11 0.00 -0.00 0.00 0.00 58.65 59.10 2kjb h GLN 93 Cb 1.10 -0.05 0.01 0.00 0.00 0.00 0.00 27.48 28.54 2kjb h GLN 93 CO -0.54 0.14 -0.40 0.00 0.00 0.00 0.00 178.83 178.03 2kjb h ALA 94 N 1.65 0.11 0.00 3.38 0.00 0.11 -2.94 119.26 121.56 2kjb h ALA 94 Ca 0.37 -0.48 0.00 0.00 0.00 0.00 0.00 54.91 54.79 2kjb h ALA 94 Cb 1.13 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.92 2kjb h ALA 94 CO -0.08 0.23 0.00 -0.89 0.00 0.00 0.00 179.25 178.52 2kjb n ILE 95 N -4.37 0.52 -0.01 0.00 2.08 -0.21 -3.27 119.36 114.11 2kjb n ILE 95 Ca -0.09 0.13 -0.00 0.00 0.56 0.00 0.00 62.75 63.35 2kjb n ILE 95 Cb 0.55 -0.89 -0.00 0.00 -0.75 0.00 0.00 39.64 38.55 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 -0.76 -3.33 115.15 115.21 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 0.12 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.08 2kjb h HIS 96 CO 0.00 0.00 0.09 0.72 -1.30 0.00 0.00 177.93 177.44 2kjb n HIS 97 N -2.71 0.00 -1.04 5.26 8.25 -1.17 -3.31 115.22 120.50 2kjb n HIS 97 Ca -0.01 0.00 -0.20 0.00 -0.26 0.00 0.00 57.72 57.25 2kjb n HIS 97 Cb 0.03 -0.24 -0.11 0.00 1.12 0.00 0.00 29.99 30.78 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 -1.20 6.44 -3.15 -1.41 0.00 -1.20 -4.57 120.51 115.42 2kjb n ALA 98 Ca 0.00 -2.27 0.04 0.00 0.00 0.00 0.00 53.44 51.21 2kjb n ALA 98 Cb 0.09 -2.67 -0.00 0.00 0.00 0.00 0.00 19.45 16.87 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 2.16 -1.23 0.62 0.00 2.47 -1.21 -5.06 114.94 112.70 2kjb s ASN 99 Ca 0.64 0.23 -0.18 0.00 0.42 0.00 0.00 52.86 53.97 2kjb s ASN 99 Cb 0.25 1.82 -0.03 0.00 -1.45 0.00 0.00 41.25 41.84 2kjb s ASN 99 CO -0.02 -0.23 1.18 1.41 -3.72 0.00 0.00 177.10 175.72 2kjb n HIS 100 N 5.34 1.54 0.94 0.43 8.25 -1.26 -4.83 115.22 125.63 2kjb n HIS 100 Ca 0.05 0.43 0.00 0.00 -0.26 0.00 0.00 57.72 57.94 2kjb n HIS 100 Cb 0.55 -2.23 0.00 0.00 1.12 0.00 0.00 29.99 29.43 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 -1.51 0.73 -3.64 -0.41 -0.04 -1.26 -4.66 135.00 124.21 2kjb n PRO 101 Ca 0.15 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.57 2kjb n PRO 101 Cb 0.47 -1.26 -0.07 0.00 -0.04 0.00 0.00 33.50 32.60 2kjb n PRO 101 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 2kjb s LYS 102 N -1.28 0.30 0.00 0.54 2.47 -1.26 -5.35 119.74 115.16 2kjb s LYS 102 Ca 0.00 0.43 0.00 0.00 -1.56 0.00 0.00 55.97 54.84 2kjb s LYS 102 Cb 0.00 0.11 0.00 0.00 -1.46 0.00 0.00 37.83 36.48 2kjb s LYS 102 CO 0.00 -0.05 0.00 -1.91 0.16 0.00 0.00 175.35 173.55