#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 0.36 -0.44 5.66 -1.26 -4.93 114.28 113.68 2kjb n THR 10 Ca 0.00 0.00 0.03 0.00 -3.05 0.00 0.00 64.05 61.03 2kjb n THR 10 Cb 0.00 0.00 0.17 0.00 -1.55 0.00 0.00 70.33 68.95 2kjb n THR 10 CO 0.00 0.00 0.00 -0.90 -3.05 0.00 0.00 175.07 171.12 2kjb n ASP 11 N -0.20 0.00 -0.03 1.09 5.75 -1.26 -1.87 116.55 120.02 2kjb n ASP 11 Ca 0.00 -0.12 -0.00 0.00 -0.01 0.00 0.00 54.79 54.66 2kjb n ASP 11 Cb 0.00 -0.05 -0.00 0.00 -1.03 0.00 0.00 41.12 40.03 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 0.00 -0.13 2.12 1.35 -2.00 -3.17 112.91 111.07 2kjb h THR 12 Ca 0.00 -0.63 -0.18 0.00 -0.55 0.00 0.00 66.41 65.05 2kjb h THR 12 Cb 0.01 0.00 -0.00 0.00 -1.73 0.00 0.00 68.15 66.43 2kjb h THR 12 CO 0.00 0.00 -0.67 -0.07 -0.25 0.00 0.00 175.52 174.53 2kjb h LEU 13 N -0.63 0.61 0.33 3.87 3.38 -1.94 -3.29 115.31 117.65 2kjb h LEU 13 Ca 0.00 -0.37 -0.01 0.00 0.09 0.00 0.00 57.88 57.59 2kjb h LEU 13 Cb 0.02 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.59 2kjb h LEU 13 CO 0.00 1.11 -0.21 -0.08 0.09 0.00 0.00 178.44 179.35 2kjb h GLU 14 N 0.38 -0.50 -0.54 1.13 4.22 -1.57 -1.74 114.58 115.96 2kjb h GLU 14 Ca -0.02 0.03 0.11 0.00 0.08 0.00 0.00 59.36 59.56 2kjb h GLU 14 Cb 1.24 0.11 -0.11 0.00 0.50 0.00 0.00 28.75 30.49 2kjb h GLU 14 CO 0.12 -0.33 -0.25 -0.09 -2.18 0.00 0.00 179.01 176.28 2kjb h ARG 15 N -0.52 -0.11 0.00 1.92 2.43 -1.62 0.52 114.38 117.00 2kjb h ARG 15 Ca -0.03 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 2kjb h ARG 15 Cb 0.43 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.01 2kjb h ARG 15 CO 0.03 -0.07 0.00 1.33 -1.51 0.00 0.00 179.97 179.75 2kjb n VAL 16 N -5.43 0.85 0.25 0.20 0.24 -1.14 -2.07 118.33 111.23 2kjb n VAL 16 Ca 0.05 0.21 0.13 0.00 -2.04 0.00 0.00 64.34 62.68 2kjb n VAL 16 Cb 0.33 -0.96 0.56 0.00 -1.47 0.00 0.00 33.84 32.31 2kjb n VAL 16 CO 0.00 0.00 0.00 0.74 -2.14 0.00 0.00 176.83 175.43 2kjb h THR 17 N 0.00 0.32 0.00 3.34 2.02 0.99 -3.20 112.91 116.38 2kjb h THR 17 Ca 0.00 -0.84 -0.06 0.00 0.77 0.00 0.00 66.41 66.28 2kjb h THR 17 Cb 0.31 1.64 -0.01 0.00 -1.74 0.00 0.00 68.15 68.35 2kjb h THR 17 CO 0.00 0.12 -0.55 -0.08 0.37 0.00 0.00 175.52 175.38 2kjb h GLU 18 N 0.00 0.00 -0.70 6.66 4.81 -1.35 -3.20 114.58 120.80 2kjb h GLU 18 Ca -0.00 0.00 0.15 0.00 -0.13 0.00 0.00 59.36 59.38 2kjb h GLU 18 Cb 0.63 0.00 -0.13 0.00 0.63 0.00 0.00 28.75 29.89 2kjb h GLU 18 CO 0.02 0.38 -0.07 0.97 -0.73 0.00 0.00 179.01 179.57 2kjb h ILE 19 N -1.00 0.36 -0.36 2.32 2.10 -1.63 0.37 117.51 119.68 2kjb h ILE 19 Ca -0.09 -0.02 -0.15 0.00 1.08 0.00 0.00 64.86 65.67 2kjb h ILE 19 Cb 0.67 0.29 -0.01 0.00 -1.09 0.00 0.00 36.82 36.69 2kjb h ILE 19 CO -0.06 0.01 -0.38 -0.26 -1.08 0.00 0.00 178.15 176.39 2kjb h PHE 20 N 0.06 1.07 0.00 2.19 0.04 -1.76 -2.59 116.94 115.94 2kjb h PHE 20 Ca 0.36 -0.33 0.00 0.00 2.80 0.00 0.00 57.97 60.80 2kjb h PHE 20 Cb 0.59 -0.22 0.00 0.00 2.20 0.00 0.00 35.95 38.52 2kjb h PHE 20 CO -0.47 1.14 0.00 1.17 -0.60 0.00 0.00 178.31 179.55 2kjb n LYS 21 N -4.10 0.15 0.05 1.51 4.81 -0.18 -2.88 118.16 117.52 2kjb n LYS 21 Ca -0.03 0.16 -0.22 0.00 -0.87 0.00 0.00 58.31 57.35 2kjb n LYS 21 Cb 0.54 -1.50 -0.14 0.00 0.02 0.00 0.00 35.03 33.94 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 2.70 0.12 0.00 3.14 0.00 0.07 -3.33 119.26 121.96 2kjb h ALA 22 Ca 0.00 -1.06 0.00 0.00 0.00 0.00 0.00 54.91 53.85 2kjb h ALA 22 Cb 0.20 0.42 0.00 0.00 0.00 0.00 0.00 17.79 18.41 2kjb h ALA 22 CO 0.00 0.86 0.00 1.47 0.00 0.00 0.00 179.25 181.58 2kjb n LEU 23 N -3.79 1.30 -3.46 0.00 -0.00 -1.14 -4.65 117.00 105.26 2kjb n LEU 23 Ca -0.23 -0.65 -0.37 0.00 -0.00 0.00 0.00 56.01 54.76 2kjb n LEU 23 Cb 0.98 -0.32 -0.07 0.00 -0.00 0.00 0.00 43.42 44.01 2kjb n LEU 23 CO 0.47 0.24 1.80 0.61 -0.00 0.00 0.00 177.39 180.51 2kjb n GLY 24 N 0.44 1.80 2.79 1.47 0.00 -1.25 -4.37 105.19 106.06 2kjb n GLY 24 Ca 0.00 -0.97 0.00 0.00 0.00 0.00 0.00 46.02 45.06 2kjb n GLY 24 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kjb s ASP 25 N 5.53 -0.49 0.54 1.61 2.15 -1.26 -5.01 116.67 119.75 2kjb s ASP 25 Ca 0.53 -0.34 0.28 0.00 0.43 0.00 0.00 52.55 53.45 2kjb s ASP 25 Cb 0.13 0.63 1.52 0.00 -0.30 0.00 0.00 42.92 44.90 2kjb s ASP 25 CO 0.17 -0.04 1.84 1.88 -0.17 0.00 0.00 175.17 178.84 2kjb h TYR 26 N 5.24 0.00 0.00 -5.34 0.05 -2.01 0.46 116.97 115.36 2kjb h TYR 26 Ca -0.02 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.76 2kjb h TYR 26 Cb 1.21 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.95 2kjb h TYR 26 CO -0.07 0.00 -0.19 -0.97 -1.05 0.00 0.00 178.16 175.88 2kjb h ASN 27 N 0.00 0.00 0.35 3.88 -0.73 -1.94 -3.35 115.58 113.78 2kjb h ASN 27 Ca 0.00 -0.03 -0.02 0.00 1.87 0.00 0.00 56.30 58.12 2kjb h ASN 27 Cb 0.41 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.00 2kjb h ASN 27 CO 0.00 0.01 -0.17 -0.09 -0.37 0.00 0.00 177.43 176.82 2kjb h ARG 28 N 0.00 -0.46 -0.85 6.67 9.65 -0.46 -3.27 114.38 125.67 2kjb h ARG 28 Ca 0.00 0.03 0.19 0.00 -1.10 0.00 0.00 59.98 59.10 2kjb h ARG 28 Cb 0.86 0.10 -0.16 0.00 -1.39 0.00 0.00 29.97 29.39 2kjb h ARG 28 CO 0.00 -0.13 -0.13 0.97 2.80 0.00 0.00 179.97 183.47 2kjb h ILE 29 N -0.88 0.17 -1.11 1.20 2.10 -1.70 0.85 117.51 118.13 2kjb h ILE 29 Ca -0.05 -0.01 0.33 0.00 1.08 0.00 0.00 64.86 66.21 2kjb h ILE 29 Cb 0.53 0.14 -0.12 0.00 -1.09 0.00 0.00 36.82 36.29 2kjb h ILE 29 CO 0.08 0.00 0.70 -0.09 -1.08 0.00 0.00 178.15 177.76 2kjb h ARG 30 N 0.02 0.29 0.12 2.19 2.43 -1.74 0.56 114.38 118.25 2kjb h ARG 30 Ca 0.44 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.58 2kjb h ARG 30 Cb 0.73 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 30.22 2kjb h ARG 30 CO -0.84 0.19 -0.06 0.82 -1.51 0.00 0.00 179.97 178.57 2kjb h ILE 31 N 0.30 0.78 -1.08 1.20 2.04 0.59 -3.04 117.51 118.30 2kjb h ILE 31 Ca 0.69 -1.28 0.32 0.00 1.00 0.00 0.00 64.86 65.59 2kjb h ILE 31 Cb 1.84 1.38 -0.12 0.00 -0.74 0.00 0.00 36.82 39.17 2kjb h ILE 31 CO -0.41 0.23 0.66 0.24 0.00 0.00 0.00 178.15 178.87 2kjb h MET 32 N -0.94 0.32 -0.18 2.37 2.86 -0.33 1.32 114.93 120.37 2kjb h MET 32 Ca -0.02 -0.02 -0.11 0.00 -2.06 0.00 0.00 59.70 57.50 2kjb h MET 32 Cb 0.50 -0.07 -0.01 0.00 0.06 0.00 0.00 31.60 32.07 2kjb h MET 32 CO 0.03 0.21 -0.35 0.93 1.06 0.00 0.00 176.91 178.79 2kjb h GLU 33 N 0.33 0.37 0.11 1.72 5.08 -1.01 -1.34 114.58 119.85 2kjb h GLU 33 Ca 0.70 -0.16 -0.22 0.00 -1.00 0.00 0.00 59.36 58.67 2kjb h GLU 33 Cb 1.75 -0.01 0.02 0.00 0.50 0.00 0.00 28.75 31.01 2kjb h GLU 33 CO -0.46 0.67 -0.95 1.25 -1.00 0.00 0.00 179.01 178.53 2kjb h LEU 34 N 0.32 0.64 -1.24 1.33 7.12 0.15 -3.16 115.31 120.46 2kjb h LEU 34 Ca 0.04 -0.87 0.00 0.00 0.13 0.00 0.00 57.88 57.18 2kjb h LEU 34 Cb 0.77 -0.20 0.00 0.00 -0.53 0.00 0.00 40.66 40.69 2kjb h LEU 34 CO 0.06 1.45 0.00 0.25 -0.13 0.00 0.00 178.44 180.07 2kjb h LEU 35 N -0.08 0.00 -0.76 2.25 6.46 0.12 -1.59 115.31 121.71 2kjb h LEU 35 Ca -0.15 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.61 2kjb h LEU 35 Cb 1.69 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 41.62 2kjb h LEU 35 CO 0.18 0.00 0.00 0.28 -0.62 0.00 0.00 178.44 178.28 2kjb h SER 36 N 0.00 0.00 -0.39 1.25 0.02 -1.20 -3.36 113.55 109.87 2kjb h SER 36 Ca 0.00 0.00 -0.29 0.00 -0.84 0.00 0.00 61.79 60.66 2kjb h SER 36 Cb 0.28 0.00 -0.19 0.00 0.14 0.00 0.00 62.40 62.63 2kjb h SER 36 CO 0.00 0.00 -0.60 1.33 -1.14 0.00 0.00 176.83 176.42 2kjb n VAL 37 N -2.42 -0.09 0.11 2.27 0.24 -0.61 -5.01 118.33 112.82 2kjb n VAL 37 Ca 0.02 -2.04 0.00 0.00 -2.04 0.00 0.00 64.34 60.29 2kjb n VAL 37 Cb 0.27 0.96 0.00 0.00 -1.47 0.00 0.00 33.84 33.60 2kjb n VAL 37 CO 0.00 0.00 0.00 -1.54 -2.14 0.00 0.00 176.83 173.15 2kjb n SER 38 N 1.09 -1.76 -2.44 -1.34 3.41 -1.16 -4.99 113.62 106.45 2kjb n SER 38 Ca 0.11 0.42 -0.04 0.00 -0.26 0.00 0.00 58.87 59.10 2kjb n SER 38 Cb 0.64 1.85 -0.03 0.00 -0.26 0.00 0.00 64.21 66.41 2kjb n SER 38 CO 0.00 0.00 0.00 1.21 -0.16 0.00 0.00 175.04 176.09 2kjb n GLU 39 N -2.99 -4.51 -2.82 4.33 2.13 -1.26 -5.08 120.64 110.44 2kjb n GLU 39 Ca 0.00 3.38 -0.06 0.00 0.66 0.00 0.00 57.16 61.14 2kjb n GLU 39 Cb 0.00 -4.71 0.01 0.00 0.27 0.00 0.00 31.44 27.01 2kjb n GLU 39 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 2kjb n ALA 40 N 1.64 -1.04 -1.04 4.31 0.00 -1.26 -5.14 120.51 117.98 2kjb n ALA 40 Ca -0.28 -0.84 -0.29 0.00 0.00 0.00 0.00 53.44 52.03 2kjb n ALA 40 Cb 0.43 0.67 0.22 0.00 0.00 0.00 0.00 19.45 20.77 2kjb n ALA 40 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 2kjb s SER 41 N -2.34 1.53 0.03 0.00 0.01 -1.26 -4.61 113.70 107.06 2kjb s SER 41 Ca 0.11 0.94 -0.17 0.00 1.31 0.00 0.00 55.95 58.14 2kjb s SER 41 Cb -0.03 -1.42 -0.30 0.00 0.21 0.00 0.00 66.02 64.48 2kjb s SER 41 CO 0.08 -3.78 1.05 1.62 0.41 0.00 0.00 173.24 172.62 2kjb h VAL 42 N -2.34 1.33 0.08 3.43 3.04 -2.01 -3.25 116.25 116.53 2kjb h VAL 42 Ca -0.51 -2.48 -0.12 0.00 -1.01 0.00 0.00 66.70 62.58 2kjb h VAL 42 Cb 1.32 2.84 0.01 0.00 -2.01 0.00 0.00 31.29 33.45 2kjb h VAL 42 CO 0.46 0.74 -0.51 1.23 -1.01 0.00 0.00 177.57 178.48 2kjb h GLY 43 N 0.11 0.24 -0.25 3.17 0.00 -1.98 -3.26 103.07 101.10 2kjb h GLY 43 Ca -0.19 -0.57 0.03 0.00 0.00 0.00 0.00 47.33 46.61 2kjb h GLY 43 CO 0.22 0.50 -0.43 0.45 0.00 0.00 0.00 176.54 177.27 2kjb h HIS 44 N -0.54 -1.32 -0.68 5.60 -0.00 -1.96 0.10 115.15 116.35 2kjb h HIS 44 Ca -0.09 0.06 0.19 0.00 -0.00 0.00 0.00 60.37 60.53 2kjb h HIS 44 Cb 1.37 0.61 -0.03 0.00 -0.00 0.00 0.00 27.41 29.35 2kjb h HIS 44 CO 0.21 -0.40 0.48 0.97 -0.00 0.00 0.00 177.93 179.20 2kjb h ILE 45 N -0.36 0.68 -0.01 2.45 2.10 -1.72 -1.45 117.51 119.20 2kjb h ILE 45 Ca 0.05 -0.02 -0.26 0.00 1.08 0.00 0.00 64.86 65.71 2kjb h ILE 45 Cb 0.49 0.62 0.02 0.00 -1.09 0.00 0.00 36.82 36.86 2kjb h ILE 45 CO -0.42 0.01 -1.01 -1.28 -1.08 0.00 0.00 178.15 174.37 2kjb h SER 46 N 0.06 0.91 0.78 2.19 0.87 -0.94 -3.15 113.55 114.27 2kjb h SER 46 Ca 0.32 -0.73 -0.04 0.00 -1.23 0.00 0.00 61.79 60.12 2kjb h SER 46 Cb 1.21 -0.28 0.01 0.00 -0.44 0.00 0.00 62.40 62.90 2kjb h SER 46 CO -0.02 1.52 -0.38 0.45 -0.53 0.00 0.00 176.83 177.86 2kjb h HIS 47 N 0.40 -1.00 -0.63 2.24 3.86 0.12 -2.57 115.15 117.57 2kjb h HIS 47 Ca -0.12 -0.02 -0.03 0.00 -1.16 0.00 0.00 60.37 59.04 2kjb h HIS 47 Cb 1.66 0.33 -0.03 0.00 1.06 0.00 0.00 27.41 30.44 2kjb h HIS 47 CO 0.10 -0.61 0.30 -0.56 0.86 0.00 0.00 177.93 178.02 2kjb h GLN 48 N -1.06 0.92 0.00 2.45 3.07 -1.69 -1.72 115.11 117.08 2kjb h GLN 48 Ca -0.11 -0.14 0.00 0.00 0.09 0.00 0.00 58.65 58.49 2kjb h GLN 48 Cb 0.82 -0.16 0.00 0.00 0.08 0.00 0.00 27.48 28.21 2kjb h GLN 48 CO 0.17 0.74 0.00 1.28 0.09 0.00 0.00 178.83 181.11 2kjb n LEU 49 N -4.48 0.00 -3.20 0.06 4.32 -1.19 -4.86 117.00 107.64 2kjb n LEU 49 Ca 0.04 0.09 -0.08 0.00 -0.02 0.00 0.00 56.01 56.04 2kjb n LEU 49 Cb 0.13 -0.09 0.03 0.00 -1.62 0.00 0.00 43.42 41.87 2kjb n LEU 49 CO 0.38 -0.06 0.18 0.59 -1.22 0.00 0.00 177.39 177.26 2kjb n ASN 50 N -1.09 -7.12 -4.05 -1.43 3.02 -0.65 -5.04 115.26 98.91 2kjb n ASN 50 Ca 0.07 -0.40 -0.11 0.00 -0.03 0.00 0.00 54.58 54.11 2kjb n ASN 50 Cb 0.05 -5.01 -0.11 0.00 -0.61 0.00 0.00 39.78 34.10 2kjb n ASN 50 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 2kjb s LEU 51 N -4.70 2.29 -0.45 3.41 1.43 -0.98 -5.07 118.68 114.61 2kjb s LEU 51 Ca 0.20 -0.60 -0.29 0.00 -1.03 0.00 0.00 54.13 52.41 2kjb s LEU 51 Cb -0.03 -0.05 0.02 0.00 0.03 0.00 0.00 46.19 46.16 2kjb s LEU 51 CO 0.76 -0.28 1.33 -0.55 0.23 0.00 0.00 176.35 177.84 2kjb s SER 52 N -1.75 6.41 0.23 2.29 0.15 -1.26 -4.65 113.70 115.12 2kjb s SER 52 Ca -0.09 0.67 -0.15 0.00 0.70 0.00 0.00 55.95 57.08 2kjb s SER 52 Cb -0.08 -2.54 0.28 0.00 -1.71 0.00 0.00 66.02 61.97 2kjb s SER 52 CO -0.01 -1.41 1.57 1.56 1.20 0.00 0.00 173.24 176.15 2kjb h GLN 53 N 10.30 -0.03 -0.92 5.44 4.20 -1.98 0.27 115.11 132.40 2kjb h GLN 53 Ca -0.26 0.00 0.25 0.00 0.06 0.00 0.00 58.65 58.70 2kjb h GLN 53 Cb 1.09 0.01 -0.16 0.00 0.30 0.00 0.00 27.48 28.72 2kjb h GLN 53 CO 1.11 -0.02 0.12 0.66 -0.67 0.00 0.00 178.83 180.03 2kjb h SER 54 N -0.03 -0.25 -0.05 1.46 4.64 -2.00 0.75 113.55 118.06 2kjb h SER 54 Ca 0.36 0.24 -0.17 0.00 -0.47 0.00 0.00 61.79 61.75 2kjb h SER 54 Cb 0.61 0.38 -0.00 0.00 -0.31 0.00 0.00 62.40 63.08 2kjb h SER 54 CO -0.91 -0.27 -0.55 -1.13 -0.87 0.00 0.00 176.83 173.11 2kjb h ASN 55 N 0.09 0.71 0.00 4.97 -1.24 -0.90 -2.83 115.58 116.39 2kjb h ASN 55 Ca 0.57 -0.38 0.00 0.00 0.71 0.00 0.00 56.30 57.20 2kjb h ASN 55 Cb 1.17 -0.20 0.00 0.00 0.73 0.00 0.00 38.32 40.02 2kjb h ASN 55 CO -0.79 1.11 0.00 0.52 -1.29 0.00 0.00 177.43 176.99 2kjb n VAL 56 N -3.97 0.00 -0.37 2.57 0.31 0.24 -0.21 118.33 116.90 2kjb n VAL 56 Ca -0.03 1.37 0.28 0.00 -0.01 0.00 0.00 64.34 65.94 2kjb n VAL 56 Cb 0.61 -2.36 0.55 0.00 -0.91 0.00 0.00 33.84 31.73 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 0.39 1.07 4.52 0.87 -1.15 1.98 113.55 121.23 2kjb h SER 57 Ca 0.00 0.13 -0.06 0.00 -1.23 0.00 0.00 61.79 60.63 2kjb h SER 57 Cb 0.00 0.09 -0.01 0.00 -0.44 0.00 0.00 62.40 62.04 2kjb h SER 57 CO 0.00 -0.07 -0.30 0.45 -0.53 0.00 0.00 176.83 176.38 2kjb h HIS 58 N 0.26 0.00 -0.07 2.24 -0.00 -1.39 -2.88 115.15 113.32 2kjb h HIS 58 Ca 0.72 0.00 -0.03 0.00 -0.00 0.00 0.00 60.37 61.06 2kjb h HIS 58 Cb 1.95 0.00 -0.00 0.00 -0.00 0.00 0.00 27.41 29.36 2kjb h HIS 58 CO -0.01 0.30 -0.08 0.37 -0.00 0.00 0.00 177.93 178.51 2kjb h GLN 59 N 0.00 0.17 -0.76 2.45 5.75 0.64 -3.20 115.11 120.17 2kjb h GLN 59 Ca -0.00 -0.10 -0.01 0.00 -0.15 0.00 0.00 58.65 58.39 2kjb h GLN 59 Cb 0.92 0.01 -0.04 0.00 1.07 0.00 0.00 27.48 29.44 2kjb h GLN 59 CO 0.04 0.64 0.43 -0.07 -2.65 0.00 0.00 178.83 177.22 2kjb h LEU 60 N -0.29 0.94 -0.12 -2.39 3.38 -1.38 -2.84 115.31 112.60 2kjb h LEU 60 Ca 0.01 -0.09 0.02 0.00 0.09 0.00 0.00 57.88 57.91 2kjb h LEU 60 Cb 0.62 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.11 2kjb h LEU 60 CO 0.02 0.75 -0.18 0.50 0.09 0.00 0.00 178.44 179.62 2kjb h LYS 61 N 1.04 -0.12 -0.01 1.13 3.64 -1.51 0.75 116.57 121.49 2kjb h LYS 61 Ca 0.27 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.66 2kjb h LYS 61 Cb 0.01 0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 31.85 2kjb h LYS 61 CO -0.05 -0.08 -0.05 1.25 -2.27 0.00 0.00 179.45 178.25 2kjb h LEU 62 N -0.13 -0.16 -0.85 5.20 5.85 -1.54 -2.47 115.31 121.20 2kjb h LEU 62 Ca 0.02 0.02 0.22 0.00 0.84 0.00 0.00 57.88 58.98 2kjb h LEU 62 Cb 0.19 0.06 -0.14 0.00 0.37 0.00 0.00 40.66 41.14 2kjb h LEU 62 CO -0.19 -0.05 0.12 0.25 -0.34 0.00 0.00 178.44 178.24 2kjb h LEU 63 N -0.06 -0.20 -0.49 2.25 5.85 -1.35 -1.24 115.31 120.07 2kjb h LEU 63 Ca 0.00 0.21 0.09 0.00 0.84 0.00 0.00 57.88 59.02 2kjb h LEU 63 Cb 0.07 0.33 -0.10 0.00 0.37 0.00 0.00 40.66 41.32 2kjb h LEU 63 CO -0.04 -0.19 -0.34 0.50 -0.34 0.00 0.00 178.44 178.03 2kjb h LYS 64 N 0.14 -0.20 0.00 1.25 3.64 0.99 0.50 116.57 122.88 2kjb h LYS 64 Ca 0.51 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.90 2kjb h LYS 64 Cb 0.99 0.05 0.00 0.00 -0.41 0.00 0.00 32.23 32.85 2kjb h LYS 64 CO -0.70 -0.14 0.16 1.03 -2.27 0.00 0.00 179.45 177.53 2kjb h SER 65 N -0.21 0.00 0.91 4.20 0.87 -1.03 0.23 113.55 118.52 2kjb h SER 65 Ca 0.20 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.76 2kjb h SER 65 Cb 0.54 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.50 2kjb h SER 65 CO -0.61 0.00 -0.06 0.52 -0.53 0.00 0.00 176.83 176.15 2kjb n VAL 66 N -2.64 0.00 -1.14 2.23 0.31 0.17 -4.91 118.33 112.35 2kjb n VAL 66 Ca -0.02 -0.00 -0.05 0.00 -0.01 0.00 0.00 64.34 64.26 2kjb n VAL 66 Cb 0.20 -0.40 -0.02 0.00 -0.91 0.00 0.00 33.84 32.71 2kjb n VAL 66 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 2kjb n HIS 67 N -1.48 0.00 1.28 3.52 -0.00 0.81 -4.90 115.22 114.45 2kjb n HIS 67 Ca 0.07 0.00 0.13 0.00 -0.00 0.00 0.00 57.72 57.92 2kjb n HIS 67 Cb 0.33 -1.20 0.35 0.00 -0.00 0.00 0.00 29.99 29.47 2kjb n HIS 67 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 2kjb n LEU 68 N -0.56 1.52 -3.65 2.41 4.77 -1.26 -4.91 117.00 115.33 2kjb n LEU 68 Ca -0.05 -0.48 -0.15 0.00 -0.03 0.00 0.00 56.01 55.29 2kjb n LEU 68 Cb 0.17 -0.05 -0.07 0.00 -2.33 0.00 0.00 43.42 41.13 2kjb n LEU 68 CO 0.08 0.27 0.22 0.68 -1.33 0.00 0.00 177.39 177.30 2kjb s VAL 69 N -2.27 0.03 0.00 4.08 -7.23 -1.26 -4.86 120.40 108.89 2kjb s VAL 69 Ca 0.29 -0.23 0.00 0.00 -1.81 0.00 0.00 61.98 60.22 2kjb s VAL 69 Cb 0.20 -0.79 0.00 0.00 0.56 0.00 0.00 36.38 36.34 2kjb s VAL 69 CO 0.44 -0.13 0.00 0.29 -0.31 0.00 0.00 175.10 175.39 2kjb n LYS 70 N 1.20 2.67 -3.54 4.82 4.76 -0.88 -4.80 118.16 122.39 2kjb n LYS 70 Ca -0.20 0.00 -0.01 0.00 -2.87 0.00 0.00 58.31 55.23 2kjb n LYS 70 Cb 0.56 0.00 -0.05 0.00 -1.84 0.00 0.00 35.03 33.70 2kjb n LYS 70 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2kjb s ALA 71 N -2.00 -2.44 -0.04 7.82 0.00 -1.26 -3.11 121.76 120.74 2kjb s ALA 71 Ca 0.00 2.15 -0.22 0.00 0.00 0.00 0.00 51.96 53.90 2kjb s ALA 71 Cb 0.00 -1.85 -0.05 0.00 0.00 0.00 0.00 23.12 21.22 2kjb s ALA 71 CO 0.00 -0.64 0.63 0.15 0.00 0.00 0.00 175.76 175.91 2kjb s LYS 72 N 1.90 4.38 -0.24 0.00 1.02 -1.03 -4.97 119.74 120.81 2kjb s LYS 72 Ca -0.06 0.78 -0.29 0.00 0.02 0.00 0.00 55.97 56.42 2kjb s LYS 72 Cb -0.05 -3.39 0.00 0.00 -0.52 0.00 0.00 37.83 33.87 2kjb s LYS 72 CO -0.16 0.23 1.13 1.03 -0.92 0.00 0.00 175.35 176.65 2kjb s ARG 73 N 0.28 4.18 -0.07 1.68 0.52 -1.26 -2.94 118.95 121.34 2kjb s ARG 73 Ca 0.33 1.37 -0.02 0.00 -0.52 0.00 0.00 55.73 56.89 2kjb s ARG 73 Cb -0.18 -3.71 0.03 0.00 0.52 0.00 0.00 34.95 31.61 2kjb s ARG 73 CO 0.17 -0.75 0.04 -1.14 0.02 0.00 0.00 175.30 173.65 2kjb s GLN 74 N 3.45 0.20 2.94 3.54 2.00 -1.19 -5.02 119.66 125.58 2kjb s GLN 74 Ca 0.48 0.22 0.00 0.00 -2.00 0.00 0.00 55.36 54.06 2kjb s GLN 74 Cb -0.16 -0.83 0.00 0.00 0.80 0.00 0.00 33.01 32.81 2kjb s GLN 74 CO 0.12 -0.36 0.00 0.41 -0.50 0.00 0.00 175.29 174.96 2kjb n GLY 75 N 5.23 1.75 0.11 2.59 0.00 -1.26 -2.41 105.19 111.20 2kjb n GLY 75 Ca -0.05 -0.43 -0.05 0.00 0.00 0.00 0.00 46.02 45.49 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 0.04 0.00 1.61 7.50 -2.03 -3.45 115.11 118.78 2kjb h GLN 76 Ca 0.00 -0.05 0.00 0.00 0.50 0.00 0.00 58.65 59.10 2kjb h GLN 76 Cb 0.00 0.01 0.00 0.00 0.05 0.00 0.00 27.48 27.54 2kjb h GLN 76 CO 0.00 0.84 0.00 0.45 -1.50 0.00 0.00 178.83 178.62 2kjb n SER 77 N -3.60 0.00 -3.65 1.46 2.88 -1.01 -5.13 113.62 104.57 2kjb n SER 77 Ca -0.01 -0.82 -0.05 0.00 -1.33 0.00 0.00 58.87 56.66 2kjb n SER 77 Cb 0.78 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 64.18 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 -1.88 0.57 -0.30 -1.46 0.23 -1.26 -3.18 119.30 112.02 2kjb s MET 78 Ca 0.00 1.27 -0.21 0.00 -1.03 0.00 0.00 55.69 55.72 2kjb s MET 78 Cb 0.00 0.50 -0.01 0.00 -1.53 0.00 0.00 34.83 33.79 2kjb s MET 78 CO 0.00 -0.19 0.67 0.42 -2.03 0.00 0.00 175.02 173.89 2kjb s ILE 79 N 2.35 4.91 0.59 3.16 1.09 -1.15 -4.66 121.20 127.48 2kjb s ILE 79 Ca -0.07 0.97 -0.15 0.00 -1.10 0.00 0.00 60.65 60.30 2kjb s ILE 79 Cb -0.10 -4.03 -0.04 0.00 -1.06 0.00 0.00 42.46 37.24 2kjb s ILE 79 CO -0.18 -0.15 1.04 -0.31 -0.10 0.00 0.00 174.94 175.24 2kjb s TYR 80 N 2.68 3.18 -0.12 3.97 1.51 -1.26 -2.45 117.35 124.84 2kjb s TYR 80 Ca 0.27 1.47 -0.31 0.00 -1.01 0.00 0.00 57.07 57.49 2kjb s TYR 80 Cb -0.15 -2.91 0.13 0.00 -0.11 0.00 0.00 41.96 38.92 2kjb s TYR 80 CO 0.11 -0.91 1.03 0.45 -1.11 0.00 0.00 175.55 175.13 2kjb s SER 81 N -3.12 -0.30 0.00 2.29 0.15 -1.18 -4.84 113.70 106.70 2kjb s SER 81 Ca 0.61 0.16 0.00 0.00 0.70 0.00 0.00 55.95 57.42 2kjb s SER 81 Cb -0.14 0.28 0.00 0.00 -1.71 0.00 0.00 66.02 64.45 2kjb s SER 81 CO 0.40 -0.39 0.00 0.18 1.20 0.00 0.00 173.24 174.63 2kjb n LEU 82 N 0.23 0.00 0.02 3.45 4.77 -1.26 -2.07 117.00 122.13 2kjb n LEU 82 Ca -0.07 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.91 2kjb n LEU 82 Cb 0.59 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.68 2kjb n LEU 82 CO 0.12 0.00 0.00 -0.90 -1.33 0.00 0.00 177.39 175.28 2kjb n ASP 83 N 0.00 -0.38 -4.59 -1.43 5.75 -1.26 -4.43 116.55 110.21 2kjb n ASP 83 Ca 0.00 0.14 -0.43 0.00 -0.01 0.00 0.00 54.79 54.50 2kjb n ASP 83 Cb 0.00 0.58 -0.02 0.00 -1.03 0.00 0.00 41.12 40.64 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 -1.21 6.44 0.00 -1.12 1.11 -1.26 -4.85 116.67 115.78 2kjb s ASP 84 Ca 0.00 0.41 0.02 0.00 0.18 0.00 0.00 52.55 53.16 2kjb s ASP 84 Cb 0.00 -2.55 0.11 0.00 1.07 0.00 0.00 42.92 41.55 2kjb s ASP 84 CO 0.00 -1.43 0.64 2.30 1.18 0.00 0.00 175.17 177.86 2kjb n ILE 85 N 6.86 0.00 0.22 0.77 -5.35 -1.26 -3.81 119.36 116.80 2kjb n ILE 85 Ca 0.12 0.00 -0.10 0.00 -0.27 0.00 0.00 62.75 62.50 2kjb n ILE 85 Cb 0.49 -0.28 -0.05 0.00 -1.74 0.00 0.00 39.64 38.06 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 -0.68 -0.32 4.28 2.76 -1.99 -2.26 115.15 116.94 2kjb h HIS 86 Ca 0.00 -0.01 -0.03 0.00 -2.20 0.00 0.00 60.37 58.13 2kjb h HIS 86 Cb 0.00 0.24 -0.01 0.00 1.55 0.00 0.00 27.41 29.19 2kjb h HIS 86 CO 0.00 -0.38 0.08 -0.39 -1.30 0.00 0.00 177.93 175.94 2kjb h VAL 87 N -0.62 1.22 -0.85 5.26 -1.51 -1.99 -2.73 116.25 115.02 2kjb h VAL 87 Ca -0.06 -0.73 0.19 0.00 -1.23 0.00 0.00 66.70 64.88 2kjb h VAL 87 Cb 0.50 1.09 -0.16 0.00 -2.13 0.00 0.00 31.29 30.60 2kjb h VAL 87 CO 0.06 0.24 -0.08 0.00 -1.23 0.00 0.00 177.57 176.56 2kjb h ALA 88 N 0.91 0.78 0.00 5.19 0.00 -1.74 1.90 119.26 126.30 2kjb h ALA 88 Ca 0.10 0.30 0.00 0.00 0.00 0.00 0.00 54.91 55.31 2kjb h ALA 88 Cb 0.29 0.55 0.00 0.00 0.00 0.00 0.00 17.79 18.63 2kjb h ALA 88 CO 0.00 -0.44 0.00 0.25 0.00 0.00 0.00 179.25 179.06 2kjb n THR 89 N -5.46 0.54 0.09 0.00 -2.24 -0.85 -3.17 114.28 103.18 2kjb n THR 89 Ca 0.15 -0.03 -0.13 0.00 -2.27 0.00 0.00 64.05 61.78 2kjb n THR 89 Cb 0.52 -0.74 -0.12 0.00 -2.10 0.00 0.00 70.33 67.89 2kjb n THR 89 CO 0.00 0.00 0.00 -0.03 -0.57 0.00 0.00 175.07 174.47 2kjb h MET 90 N 0.00 0.21 -0.00 -0.78 4.05 0.32 -2.95 114.93 115.78 2kjb h MET 90 Ca 0.00 -0.33 -0.00 0.00 -0.28 0.00 0.00 59.70 59.09 2kjb h MET 90 Cb 0.53 0.12 -0.00 0.00 -0.80 0.00 0.00 31.60 31.45 2kjb h MET 90 CO 0.00 1.14 -0.00 -0.07 0.23 0.00 0.00 176.91 178.21 2kjb h LEU 91 N 0.06 0.01 -0.80 3.39 4.07 -1.20 -2.94 115.31 117.90 2kjb h LEU 91 Ca -0.10 -0.51 0.11 0.00 0.08 0.00 0.00 57.88 57.46 2kjb h LEU 91 Cb 1.87 -0.00 -0.08 0.00 1.08 0.00 0.00 40.66 43.53 2kjb h LEU 91 CO 0.18 0.52 0.43 0.50 -1.08 0.00 0.00 178.44 178.98 2kjb h LYS 92 N -0.50 0.67 0.00 1.13 3.64 -1.66 0.26 116.57 120.10 2kjb h LYS 92 Ca 0.00 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.34 2kjb h LYS 92 Cb 0.51 -0.15 -0.00 0.00 -0.41 0.00 0.00 32.23 32.18 2kjb h LYS 92 CO 0.00 0.44 -0.00 1.96 -2.27 0.00 0.00 179.45 179.58 2kjb h GLN 93 N 0.69 0.00 0.08 1.90 1.08 -1.50 0.11 115.11 117.48 2kjb h GLN 93 Ca 0.40 0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.60 2kjb h GLN 93 Cb 0.44 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.87 2kjb h GLN 93 CO -0.28 0.00 -0.04 0.00 -0.95 0.00 0.00 178.83 177.55 2kjb h ALA 94 N 2.00 -0.11 0.00 3.87 0.00 -0.32 -2.75 119.26 121.94 2kjb h ALA 94 Ca -0.00 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.64 2kjb h ALA 94 Cb 0.00 0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.83 2kjb h ALA 94 CO 0.00 -0.24 0.00 -0.89 0.00 0.00 0.00 179.25 178.12 2kjb n ILE 95 N -4.86 0.72 0.00 0.00 -0.00 -0.95 -2.37 119.36 111.91 2kjb n ILE 95 Ca -0.08 0.18 -0.08 0.00 -0.00 0.00 0.00 62.75 62.77 2kjb n ILE 95 Cb 0.29 -0.89 -0.06 0.00 -0.00 0.00 0.00 39.64 38.98 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 -0.11 0.00 1.39 2.76 -0.66 -3.25 115.15 115.27 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 0.26 0.04 0.00 0.00 1.55 0.00 0.00 27.41 29.26 2kjb h HIS 96 CO 0.00 0.28 0.00 1.58 -1.30 0.00 0.00 177.93 178.49 2kjb n HIS 97 N -4.82 0.00 -0.98 5.26 -0.00 -1.05 -4.22 115.22 109.41 2kjb n HIS 97 Ca -0.06 0.00 -0.22 0.00 -0.00 0.00 0.00 57.72 57.44 2kjb n HIS 97 Cb 0.22 -0.02 -0.08 0.00 -0.00 0.00 0.00 29.99 30.11 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 -1.02 6.06 1.38 1.57 0.00 -1.00 -4.29 120.51 123.21 2kjb n ALA 98 Ca 0.20 -2.31 0.14 0.00 0.00 0.00 0.00 53.44 51.47 2kjb n ALA 98 Cb 0.10 -2.82 0.50 0.00 0.00 0.00 0.00 19.45 17.24 2kjb n ALA 98 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 2kjb n ASN 99 N 3.26 0.92 0.06 0.00 4.05 -1.26 -4.36 115.26 117.93 2kjb n ASN 99 Ca 0.52 -0.93 -0.10 0.00 0.45 0.00 0.00 54.58 54.52 2kjb n ASN 99 Cb 0.45 0.04 -0.06 0.00 1.23 0.00 0.00 39.78 41.44 2kjb n ASN 99 CO 0.00 0.00 0.00 0.45 -3.05 0.00 0.00 177.26 174.66 2kjb h HIS 100 N 1.21 -0.98 -3.40 1.20 3.86 -1.96 -3.40 115.15 111.67 2kjb h HIS 100 Ca 0.00 0.03 -0.53 0.00 -1.16 0.00 0.00 60.37 58.71 2kjb h HIS 100 Cb 0.44 0.42 0.07 0.00 1.06 0.00 0.00 27.41 29.40 2kjb h HIS 100 CO 0.00 -0.38 0.82 -1.25 0.86 0.00 0.00 177.93 177.98 2kjb s PRO 101 N -4.74 4.19 0.00 2.45 0.04 -1.26 -4.78 135.00 130.89 2kjb s PRO 101 Ca -0.10 2.45 0.00 0.00 0.04 0.00 0.00 61.00 63.38 2kjb s PRO 101 Cb 0.04 -3.06 0.00 0.00 0.04 0.00 0.00 34.50 31.52 2kjb s PRO 101 CO 0.38 -0.52 0.00 1.17 0.04 0.00 0.00 177.00 178.07 2kjb n LYS 102 N 2.11 0.00 0.00 4.56 4.81 -1.26 -5.13 118.16 123.25 2kjb n LYS 102 Ca 0.07 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.51 2kjb n LYS 102 Cb 0.39 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.44 2kjb n LYS 102 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96