#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 -1.99 3.41 -2.24 -1.26 -5.03 114.28 107.17 2kjb n THR 10 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 2kjb n THR 10 Cb 0.00 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.23 2kjb n THR 10 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 2kjb n ASP 11 N 0.00 0.00 -0.07 3.42 8.00 -1.26 -4.83 116.55 121.81 2kjb n ASP 11 Ca 0.00 -1.00 -0.04 0.00 0.71 0.00 0.00 54.79 54.46 2kjb n ASP 11 Cb 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 41.12 41.08 2kjb n ASP 11 CO 0.00 0.00 0.00 0.74 -0.39 0.00 0.00 177.20 177.55 2kjb h THR 12 N 1.04 0.05 0.01 -3.53 2.02 -2.01 -3.36 112.91 107.14 2kjb h THR 12 Ca 0.00 -1.05 -0.21 0.00 0.77 0.00 0.00 66.41 65.92 2kjb h THR 12 Cb 0.51 0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 67.01 2kjb h THR 12 CO 0.00 0.02 -0.98 -0.07 0.37 0.00 0.00 175.52 174.86 2kjb h LEU 13 N -1.00 0.05 -0.80 2.58 3.38 -2.00 -3.29 115.31 114.24 2kjb h LEU 13 Ca -0.01 -0.05 0.16 0.00 0.09 0.00 0.00 57.88 58.07 2kjb h LEU 13 Cb 0.41 -0.02 -0.10 0.00 0.09 0.00 0.00 40.66 41.04 2kjb h LEU 13 CO -0.01 1.00 0.33 -0.08 0.09 0.00 0.00 178.44 179.77 2kjb h GLU 14 N 0.01 0.43 -0.37 1.13 4.57 -1.88 0.11 114.58 118.59 2kjb h GLU 14 Ca -0.02 -0.03 -0.11 0.00 -1.18 0.00 0.00 59.36 58.02 2kjb h GLU 14 Cb 1.71 -0.10 -0.01 0.00 -0.16 0.00 0.00 28.75 30.19 2kjb h GLU 14 CO 0.13 0.28 -0.21 -0.09 -1.18 0.00 0.00 179.01 177.95 2kjb h ARG 15 N 0.44 0.71 0.00 1.92 9.65 -1.71 -2.63 114.38 122.77 2kjb h ARG 15 Ca 0.45 -0.28 -0.04 0.00 -1.10 0.00 0.00 59.98 59.02 2kjb h ARG 15 Cb 0.73 -0.04 -0.01 0.00 -1.39 0.00 0.00 29.97 29.27 2kjb h ARG 15 CO -0.44 0.87 -0.17 0.28 2.80 0.00 0.00 179.97 183.31 2kjb h VAL 16 N 0.63 0.52 0.00 0.20 2.07 -0.94 -2.02 116.25 116.71 2kjb h VAL 16 Ca 0.09 -0.84 0.00 0.00 0.82 0.00 0.00 66.70 66.78 2kjb h VAL 16 Cb 0.70 1.57 0.00 0.00 -1.52 0.00 0.00 31.29 32.04 2kjb h VAL 16 CO 0.05 0.17 -0.19 0.71 0.02 0.00 0.00 177.57 178.33 2kjb h THR 17 N 0.00 0.00 0.06 2.57 1.35 -0.74 -3.24 112.91 112.91 2kjb h THR 17 Ca -0.00 -0.74 -0.24 0.00 -0.55 0.00 0.00 66.41 64.88 2kjb h THR 17 Cb 0.55 1.64 -0.01 0.00 -1.73 0.00 0.00 68.15 68.60 2kjb h THR 17 CO 0.02 0.00 -1.10 -0.33 -0.25 0.00 0.00 175.52 173.86 2kjb h GLU 18 N 0.00 0.17 0.64 4.72 5.08 -1.17 -2.86 114.58 121.16 2kjb h GLU 18 Ca 0.00 -0.27 -0.03 0.00 -1.00 0.00 0.00 59.36 58.06 2kjb h GLU 18 Cb 0.87 0.10 0.01 0.00 0.50 0.00 0.00 28.75 30.22 2kjb h GLU 18 CO 0.00 1.10 -0.31 0.82 -1.00 0.00 0.00 179.01 179.63 2kjb h ILE 19 N 0.05 0.00 -0.80 3.13 2.04 -1.56 -2.22 117.51 118.15 2kjb h ILE 19 Ca -0.08 -0.33 0.04 0.00 1.00 0.00 0.00 64.86 65.50 2kjb h ILE 19 Cb 1.83 0.00 -0.05 0.00 -0.74 0.00 0.00 36.82 37.86 2kjb h ILE 19 CO 0.17 0.00 0.50 -0.26 0.00 0.00 0.00 178.15 178.56 2kjb h PHE 20 N -1.20 0.94 -0.38 1.37 0.04 -1.71 -1.10 116.94 114.90 2kjb h PHE 20 Ca -0.09 0.03 0.03 0.00 2.80 0.00 0.00 57.97 60.74 2kjb h PHE 20 Cb 0.66 -0.31 -0.02 0.00 2.20 0.00 0.00 35.95 38.49 2kjb h PHE 20 CO 0.01 0.51 0.26 -0.22 -0.60 0.00 0.00 178.31 178.26 2kjb h LYS 21 N 0.95 0.37 -0.69 1.51 3.64 -1.55 -1.82 116.57 118.99 2kjb h LYS 21 Ca 0.33 -0.02 -0.05 0.00 -1.27 0.00 0.00 60.65 59.64 2kjb h LYS 21 Cb 0.08 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 31.78 2kjb h LYS 21 CO -0.14 0.24 0.22 0.00 -2.27 0.00 0.00 179.45 177.50 2kjb h ALA 22 N 1.78 0.90 -0.74 5.00 0.00 -0.55 -3.44 119.26 122.21 2kjb h ALA 22 Ca 0.16 -0.21 -0.75 0.00 0.00 0.00 0.00 54.91 54.10 2kjb h ALA 22 Cb 0.16 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.68 2kjb h ALA 22 CO -0.04 0.57 0.68 -0.11 0.00 0.00 0.00 179.25 180.36 2kjb n LEU 23 N -4.32 0.99 0.00 0.00 7.94 -0.69 -4.92 117.00 116.01 2kjb n LEU 23 Ca 0.05 0.97 0.00 0.00 -1.11 0.00 0.00 56.01 55.92 2kjb n LEU 23 Cb 0.22 -0.77 0.00 0.00 0.53 0.00 0.00 43.42 43.40 2kjb n LEU 23 CO 0.41 -0.72 0.00 0.61 -1.11 0.00 0.00 177.39 176.58 2kjb n GLY 24 N 3.92 1.37 3.80 -3.96 0.00 -1.26 -5.05 105.19 104.01 2kjb n GLY 24 Ca 0.30 -1.41 -0.35 0.00 0.00 0.00 0.00 46.02 44.56 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 -1.00 6.97 0.38 1.61 2.15 -1.26 -4.92 116.67 120.59 2kjb s ASP 25 Ca 0.00 1.82 0.19 0.00 0.43 0.00 0.00 52.55 54.99 2kjb s ASP 25 Cb 0.00 -2.56 1.16 0.00 -0.30 0.00 0.00 42.92 41.22 2kjb s ASP 25 CO 0.00 -0.34 1.68 1.88 -0.17 0.00 0.00 175.17 178.22 2kjb h TYR 26 N 2.35 0.78 0.00 -5.34 0.05 -2.04 0.67 116.97 113.44 2kjb h TYR 26 Ca -0.48 0.03 0.00 0.00 0.05 0.00 0.00 58.73 58.33 2kjb h TYR 26 Cb 1.19 -0.21 0.00 0.00 1.01 0.00 0.00 36.73 38.73 2kjb h TYR 26 CO 0.61 -0.12 0.30 0.09 -1.05 0.00 0.00 178.16 177.99 2kjb n ASN 27 N -4.86 0.08 0.10 3.88 5.03 -1.26 -1.05 115.26 117.18 2kjb n ASN 27 Ca 0.31 0.31 -0.13 0.00 0.87 0.00 0.00 54.58 55.94 2kjb n ASN 27 Cb 1.05 -0.29 -0.08 0.00 -1.02 0.00 0.00 39.78 39.44 2kjb n ASN 27 CO 0.00 0.00 0.00 -0.09 -1.83 0.00 0.00 177.26 175.34 2kjb h ARG 28 N 0.00 -0.23 -0.09 3.52 2.43 0.00 -2.94 114.38 117.07 2kjb h ARG 28 Ca 0.00 0.02 0.04 0.00 -0.81 0.00 0.00 59.98 59.23 2kjb h ARG 28 Cb 0.59 0.05 -0.06 0.00 -0.42 0.00 0.00 29.97 30.13 2kjb h ARG 28 CO 0.00 0.03 -0.41 0.82 -1.51 0.00 0.00 179.97 178.90 2kjb h ILE 29 N -0.48 0.16 -0.18 1.20 2.04 -1.30 0.45 117.51 119.40 2kjb h ILE 29 Ca -0.02 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.86 2kjb h ILE 29 Cb 0.37 0.16 -0.03 0.00 -0.74 0.00 0.00 36.82 36.58 2kjb h ILE 29 CO 0.04 0.00 -0.21 0.03 0.00 0.00 0.00 178.15 178.01 2kjb h ARG 30 N -0.50 -0.13 0.07 2.37 3.08 -1.69 0.47 114.38 118.05 2kjb h ARG 30 Ca 0.07 0.01 0.02 0.00 0.07 0.00 0.00 59.98 60.15 2kjb h ARG 30 Cb 0.62 0.03 -0.04 0.00 0.08 0.00 0.00 29.97 30.66 2kjb h ARG 30 CO -0.37 -0.09 -0.27 0.82 -1.07 0.00 0.00 179.97 178.99 2kjb h ILE 31 N -0.13 0.40 -1.05 2.04 2.04 -1.32 -1.27 117.51 118.22 2kjb h ILE 31 Ca 0.03 0.00 0.28 0.00 1.00 0.00 0.00 64.86 66.17 2kjb h ILE 31 Cb 0.22 0.40 -0.08 0.00 -0.74 0.00 0.00 36.82 36.62 2kjb h ILE 31 CO -0.24 0.00 0.70 -0.03 0.00 0.00 0.00 178.15 178.58 2kjb h MET 32 N -0.45 0.26 0.22 2.37 4.05 0.42 0.83 114.93 122.63 2kjb h MET 32 Ca 0.04 -0.02 -0.01 0.00 -0.28 0.00 0.00 59.70 59.44 2kjb h MET 32 Cb 0.51 -0.06 0.00 0.00 -0.80 0.00 0.00 31.60 31.25 2kjb h MET 32 CO -0.19 0.17 -0.11 1.49 0.23 0.00 0.00 176.91 178.51 2kjb h GLU 33 N 0.27 -0.28 -0.22 0.39 4.81 0.12 -2.54 114.58 117.12 2kjb h GLU 33 Ca 0.56 0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.79 2kjb h GLU 33 Cb 1.67 0.06 -0.01 0.00 0.63 0.00 0.00 28.75 31.11 2kjb h GLU 33 CO -0.20 -0.19 0.04 1.25 -0.73 0.00 0.00 179.01 179.18 2kjb h LEU 34 N -0.30 0.29 -1.89 1.64 5.85 -1.35 -0.71 115.31 118.83 2kjb h LEU 34 Ca -0.03 -0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.66 2kjb h LEU 34 Cb 0.23 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 41.18 2kjb h LEU 34 CO 0.05 0.31 0.00 0.25 -0.34 0.00 0.00 178.44 178.71 2kjb h LEU 35 N 0.32 0.00 0.00 2.25 5.85 -0.82 0.12 115.31 123.02 2kjb h LEU 35 Ca 0.08 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.80 2kjb h LEU 35 Cb 0.16 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.19 2kjb h LEU 35 CO -0.00 0.00 -0.03 -1.54 -0.34 0.00 0.00 178.44 176.53 2kjb n SER 36 N -2.67 0.69 -3.21 1.25 3.41 -0.27 -4.48 113.62 108.33 2kjb n SER 36 Ca -0.01 0.54 -0.03 0.00 -0.26 0.00 0.00 58.87 59.11 2kjb n SER 36 Cb 0.12 -0.71 -0.02 0.00 -0.26 0.00 0.00 64.21 63.33 2kjb n SER 36 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 2kjb s VAL 37 N -3.09 -0.85 0.00 -3.33 1.01 0.39 -4.99 120.40 109.55 2kjb s VAL 37 Ca 0.11 -0.31 0.00 0.00 0.00 0.00 0.00 61.98 61.78 2kjb s VAL 37 Cb 0.13 -0.15 0.00 0.00 0.00 0.00 0.00 36.38 36.37 2kjb s VAL 37 CO 0.59 -0.13 0.00 -0.24 0.00 0.00 0.00 175.10 175.32 2kjb n SER 38 N 4.25 0.00 -2.40 3.32 2.88 -1.14 -4.84 113.62 115.69 2kjb n SER 38 Ca 0.12 0.00 -0.01 0.00 -1.33 0.00 0.00 58.87 57.65 2kjb n SER 38 Cb 0.54 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.99 2kjb n SER 38 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 2kjb n GLU 39 N 0.00 -4.21 -3.05 -1.46 -0.58 -1.26 -5.07 120.64 105.00 2kjb n GLU 39 Ca 0.00 3.09 -0.07 0.00 -0.42 0.00 0.00 57.16 59.76 2kjb n GLU 39 Cb 0.00 -4.06 0.01 0.00 -0.57 0.00 0.00 31.44 26.82 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 1.89 -1.00 -1.16 0.62 0.00 -1.26 -5.17 120.51 114.43 2kjb n ALA 40 Ca -0.09 -0.97 -0.29 0.00 0.00 0.00 0.00 53.44 52.09 2kjb n ALA 40 Cb 0.14 0.78 0.18 0.00 0.00 0.00 0.00 19.45 20.55 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 2.58 0.06 0.00 0.15 -1.26 -4.70 113.70 108.04 2kjb s SER 41 Ca 0.14 1.19 -0.03 0.00 0.70 0.00 0.00 55.95 57.94 2kjb s SER 41 Cb -0.03 -1.86 -0.28 0.00 -1.71 0.00 0.00 66.02 62.14 2kjb s SER 41 CO 0.10 -3.16 1.09 -0.37 1.20 0.00 0.00 173.24 172.10 2kjb h VAL 42 N -1.91 1.44 0.00 4.45 -1.51 -2.00 -3.26 116.25 113.45 2kjb h VAL 42 Ca -0.55 -3.03 -0.01 0.00 -1.23 0.00 0.00 66.70 61.89 2kjb h VAL 42 Cb 1.33 2.90 -0.00 0.00 -2.13 0.00 0.00 31.29 33.39 2kjb h VAL 42 CO 0.57 0.88 -0.26 1.23 -1.23 0.00 0.00 177.57 178.77 2kjb h GLY 43 N 1.69 0.00 -0.59 5.19 0.00 -1.97 -3.35 103.07 104.04 2kjb h GLY 43 Ca -0.15 0.00 0.12 0.00 0.00 0.00 0.00 47.33 47.30 2kjb h GLY 43 CO 0.19 0.00 -0.35 0.45 0.00 0.00 0.00 176.54 176.83 2kjb h HIS 44 N -1.00 -0.96 -1.11 5.60 -0.00 -1.98 1.05 115.15 116.74 2kjb h HIS 44 Ca -0.02 0.08 0.32 0.00 -0.00 0.00 0.00 60.37 60.76 2kjb h HIS 44 Cb 0.32 0.53 -0.04 0.00 -0.00 0.00 0.00 27.41 28.21 2kjb h HIS 44 CO -0.06 -0.39 0.86 0.97 -0.00 0.00 0.00 177.93 179.31 2kjb h ILE 45 N -0.11 0.35 0.15 2.45 2.10 -1.75 0.37 117.51 121.07 2kjb h ILE 45 Ca 0.27 0.00 -0.01 0.00 1.08 0.00 0.00 64.86 66.20 2kjb h ILE 45 Cb 0.57 0.39 0.00 0.00 -1.09 0.00 0.00 36.82 36.68 2kjb h ILE 45 CO -0.77 0.00 -0.07 0.28 -1.08 0.00 0.00 178.15 176.51 2kjb h SER 46 N 0.00 -0.17 -0.17 2.19 0.02 1.00 -3.19 113.55 113.23 2kjb h SER 46 Ca 0.53 0.01 0.03 0.00 -0.84 0.00 0.00 61.79 61.52 2kjb h SER 46 Cb 2.24 0.04 -0.03 0.00 0.14 0.00 0.00 62.40 64.79 2kjb h SER 46 CO -0.01 0.19 -0.03 -0.74 -1.14 0.00 0.00 176.83 175.10 2kjb h HIS 47 N -0.82 -0.07 -0.61 3.45 -0.00 -0.91 -1.82 115.15 114.37 2kjb h HIS 47 Ca -0.02 0.01 0.12 0.00 -0.00 0.00 0.00 60.37 60.49 2kjb h HIS 47 Cb 0.15 0.06 -0.12 0.00 -0.00 0.00 0.00 27.41 27.50 2kjb h HIS 47 CO 0.01 -0.06 -0.17 0.37 -0.00 0.00 0.00 177.93 178.08 2kjb h GLN 48 N 0.01 -0.02 -0.75 5.26 5.75 -1.12 0.60 115.11 124.84 2kjb h GLN 48 Ca 0.08 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.58 2kjb h GLN 48 Cb 0.12 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.67 2kjb h GLN 48 CO -0.16 -0.01 0.00 1.28 -2.65 0.00 0.00 178.83 177.28 2kjb n LEU 49 N -5.43 0.80 -3.09 -2.39 4.77 -1.02 -4.89 117.00 105.76 2kjb n LEU 49 Ca 0.07 -0.40 -0.13 0.00 -0.03 0.00 0.00 56.01 55.52 2kjb n LEU 49 Cb 0.32 -0.38 0.01 0.00 -2.33 0.00 0.00 43.42 41.05 2kjb n LEU 49 CO 0.05 0.19 0.04 0.59 -1.33 0.00 0.00 177.39 176.93 2kjb n ASN 50 N -0.11 -7.25 -3.59 -1.43 3.02 0.21 -5.04 115.26 101.06 2kjb n ASN 50 Ca 0.00 0.15 -0.13 0.00 -0.03 0.00 0.00 54.58 54.58 2kjb n ASN 50 Cb 0.20 -4.43 -0.05 0.00 -0.61 0.00 0.00 39.78 34.88 2kjb n ASN 50 CO 0.00 0.00 0.00 -0.22 -2.62 0.00 0.00 177.26 174.42 2kjb s LEU 51 N -3.10 0.08 -0.38 3.41 2.96 -0.72 -4.99 118.68 115.94 2kjb s LEU 51 Ca 0.19 0.01 -0.29 0.00 -0.22 0.00 0.00 54.13 53.82 2kjb s LEU 51 Cb -0.04 2.03 0.02 0.00 0.50 0.00 0.00 46.19 48.70 2kjb s LEU 51 CO 0.79 -0.77 1.18 -0.55 -1.32 0.00 0.00 176.35 175.69 2kjb s SER 52 N -2.25 6.71 0.19 3.68 0.15 -1.26 -3.90 113.70 117.01 2kjb s SER 52 Ca -0.03 0.85 -0.17 0.00 0.70 0.00 0.00 55.95 57.31 2kjb s SER 52 Cb -0.00 -2.54 0.16 0.00 -1.71 0.00 0.00 66.02 61.92 2kjb s SER 52 CO -0.05 -1.12 1.63 -0.61 1.20 0.00 0.00 173.24 174.29 2kjb h GLN 53 N 9.03 -0.06 0.00 5.44 4.15 -1.91 0.53 115.11 132.28 2kjb h GLN 53 Ca -0.23 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.19 2kjb h GLN 53 Cb 1.07 0.01 0.00 0.00 0.21 0.00 0.00 27.48 28.78 2kjb h GLN 53 CO 1.07 -0.04 0.22 -1.13 -1.93 0.00 0.00 178.83 177.02 2kjb n SER 54 N -5.40 0.00 -0.05 -0.69 3.41 -1.26 -1.75 113.62 107.87 2kjb n SER 54 Ca 0.05 0.24 -0.01 0.00 -0.26 0.00 0.00 58.87 58.88 2kjb n SER 54 Cb 0.31 -0.24 -0.01 0.00 -0.26 0.00 0.00 64.21 64.01 2kjb n SER 54 CO 0.00 0.00 0.00 -1.13 -0.16 0.00 0.00 175.04 173.75 2kjb h ASN 55 N 0.00 0.00 -0.51 4.04 -0.00 -0.33 -3.36 115.58 115.42 2kjb h ASN 55 Ca 0.00 -0.03 0.10 0.00 -0.00 0.00 0.00 56.30 56.37 2kjb h ASN 55 Cb 0.45 0.00 -0.09 0.00 -0.00 0.00 0.00 38.32 38.68 2kjb h ASN 55 CO 0.00 0.55 -0.01 -0.37 -0.00 0.00 0.00 177.43 177.60 2kjb h VAL 56 N -1.00 0.59 -0.97 2.57 -1.51 -1.43 -0.71 116.25 113.79 2kjb h VAL 56 Ca -0.00 -0.04 0.32 0.00 -1.23 0.00 0.00 66.70 65.75 2kjb h VAL 56 Cb 0.09 0.47 -0.16 0.00 -2.13 0.00 0.00 31.29 29.56 2kjb h VAL 56 CO -0.00 0.02 0.39 0.28 -1.23 0.00 0.00 177.57 177.03 2kjb h SER 57 N 0.11 0.18 0.85 4.19 0.02 -1.74 1.13 113.55 118.29 2kjb h SER 57 Ca 0.26 0.23 -0.21 0.00 -0.84 0.00 0.00 61.79 61.22 2kjb h SER 57 Cb 0.39 0.26 -0.02 0.00 0.14 0.00 0.00 62.40 63.17 2kjb h SER 57 CO -0.43 -0.26 -1.00 -0.74 -1.14 0.00 0.00 176.83 173.26 2kjb h HIS 58 N 0.15 0.13 0.23 3.45 6.17 -1.32 -3.16 115.15 120.81 2kjb h HIS 58 Ca 0.70 -0.09 -0.01 0.00 0.71 0.00 0.00 60.37 61.69 2kjb h HIS 58 Cb 1.63 -0.01 0.00 0.00 2.52 0.00 0.00 27.41 31.56 2kjb h HIS 58 CO -0.15 1.02 -0.11 0.37 0.71 0.00 0.00 177.93 179.77 2kjb h GLN 59 N 0.03 -0.30 -0.46 5.26 5.75 0.21 -3.29 115.11 122.30 2kjb h GLN 59 Ca -0.04 0.02 0.05 0.00 -0.15 0.00 0.00 58.65 58.53 2kjb h GLN 59 Cb 1.72 0.07 -0.05 0.00 1.07 0.00 0.00 27.48 30.29 2kjb h GLN 59 CO 0.14 0.06 0.20 -0.07 -2.65 0.00 0.00 178.83 176.51 2kjb h LEU 60 N -0.78 0.26 -0.68 -2.39 3.38 -0.54 -3.07 115.31 111.48 2kjb h LEU 60 Ca -0.03 0.04 0.06 0.00 0.09 0.00 0.00 57.88 58.04 2kjb h LEU 60 Cb 0.51 -0.00 -0.09 0.00 0.09 0.00 0.00 40.66 41.17 2kjb h LEU 60 CO 0.05 0.18 -0.49 0.50 0.09 0.00 0.00 178.44 178.77 2kjb h LYS 61 N 0.40 -0.11 0.00 1.13 3.64 -1.62 0.35 116.57 120.36 2kjb h LYS 61 Ca 0.21 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.60 2kjb h LYS 61 Cb 0.17 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.01 2kjb h LYS 61 CO -0.18 -0.08 0.00 -0.11 -2.27 0.00 0.00 179.45 176.81 2kjb n LEU 62 N -4.93 0.00 -0.31 5.20 7.94 -1.17 -2.15 117.00 121.59 2kjb n LEU 62 Ca 0.00 1.00 -0.02 0.00 -1.11 0.00 0.00 56.01 55.88 2kjb n LEU 62 Cb 0.24 -0.50 0.03 0.00 0.53 0.00 0.00 43.42 43.73 2kjb n LEU 62 CO -0.09 -0.50 0.61 -0.07 -1.11 0.00 0.00 177.39 176.24 2kjb h LEU 63 N 0.00 -1.27 -0.91 -1.96 4.07 -1.47 0.32 115.31 114.09 2kjb h LEU 63 Ca 0.00 0.27 0.26 0.00 0.08 0.00 0.00 57.88 58.50 2kjb h LEU 63 Cb 0.00 0.67 -0.15 0.00 1.08 0.00 0.00 40.66 42.26 2kjb h LEU 63 CO 0.00 -0.29 0.26 0.50 -1.08 0.00 0.00 178.44 177.82 2kjb h LYS 64 N -0.06 0.17 0.00 1.13 1.63 -0.08 1.23 116.57 120.59 2kjb h LYS 64 Ca 0.31 -0.01 0.00 0.00 -0.85 0.00 0.00 60.65 60.10 2kjb h LYS 64 Cb 0.58 -0.04 0.00 0.00 -0.60 0.00 0.00 32.23 32.18 2kjb h LYS 64 CO -0.86 0.11 0.00 1.03 -3.45 0.00 0.00 179.45 176.28 2kjb h SER 65 N 0.18 0.00 0.69 4.20 0.87 0.17 -2.42 113.55 117.23 2kjb h SER 65 Ca 0.60 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 61.16 2kjb h SER 65 Cb 1.26 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.22 2kjb h SER 65 CO -0.70 0.00 -0.01 0.52 -0.53 0.00 0.00 176.83 176.11 2kjb n VAL 66 N -2.91 0.00 -1.04 2.23 0.31 0.42 -4.89 118.33 112.45 2kjb n VAL 66 Ca 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 64.34 64.32 2kjb n VAL 66 Cb 0.28 -0.48 -0.01 0.00 -0.91 0.00 0.00 33.84 32.73 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 -1.34 0.00 0.00 3.52 -0.00 -0.91 -4.99 115.22 111.50 2kjb n HIS 67 Ca 0.12 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.84 2kjb n HIS 67 Cb 0.27 -0.64 0.00 0.00 -0.00 0.00 0.00 29.99 29.63 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 -0.15 2.40 -4.82 2.41 4.77 -1.25 -4.93 117.00 115.43 2kjb n LEU 68 Ca -0.01 0.00 -0.32 0.00 -0.03 0.00 0.00 56.01 55.64 2kjb n LEU 68 Cb 0.05 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.12 2kjb n LEU 68 CO 0.02 0.00 0.70 0.68 -1.33 0.00 0.00 177.39 177.46 2kjb s VAL 69 N 0.00 4.17 -0.08 4.08 -7.23 -1.26 -4.78 120.40 115.31 2kjb s VAL 69 Ca 0.00 1.04 0.02 0.00 -1.81 0.00 0.00 61.98 61.22 2kjb s VAL 69 Cb 0.00 -3.55 0.01 0.00 0.56 0.00 0.00 36.38 33.40 2kjb s VAL 69 CO 0.00 -0.60 -0.13 -0.75 -0.31 0.00 0.00 175.10 173.31 2kjb s LYS 70 N -4.08 1.85 -0.14 4.82 2.20 -1.20 -4.70 119.74 118.48 2kjb s LYS 70 Ca 0.61 -0.45 -0.21 0.00 -0.36 0.00 0.00 55.97 55.56 2kjb s LYS 70 Cb -0.13 -1.56 -0.03 0.00 -1.51 0.00 0.00 37.83 34.60 2kjb s LYS 70 CO 0.34 -0.02 0.62 0.00 -0.36 0.00 0.00 175.35 175.94 2kjb s ALA 71 N 0.83 3.46 -0.07 3.13 0.00 -1.26 -2.76 121.76 125.08 2kjb s ALA 71 Ca -0.11 -0.12 -0.12 0.00 0.00 0.00 0.00 51.96 51.61 2kjb s ALA 71 Cb -0.15 -2.90 -0.05 0.00 0.00 0.00 0.00 23.12 20.02 2kjb s ALA 71 CO 0.02 -0.29 0.30 0.15 0.00 0.00 0.00 175.76 175.94 2kjb s LYS 72 N 1.27 3.84 -0.60 0.00 1.02 -0.99 -4.97 119.74 119.31 2kjb s LYS 72 Ca 0.31 0.17 -0.28 0.00 0.02 0.00 0.00 55.97 56.19 2kjb s LYS 72 Cb -0.16 -3.26 0.03 0.00 -0.52 0.00 0.00 37.83 33.92 2kjb s LYS 72 CO 0.13 0.62 1.18 0.50 -0.92 0.00 0.00 175.35 176.86 2kjb s ARG 73 N -0.72 3.46 -0.03 1.68 3.52 -1.26 -1.98 118.95 123.62 2kjb s ARG 73 Ca 0.19 0.14 -0.01 0.00 -0.13 0.00 0.00 55.73 55.92 2kjb s ARG 73 Cb -0.14 -4.04 0.03 0.00 -1.56 0.00 0.00 34.95 29.24 2kjb s ARG 73 CO 0.08 -1.72 0.04 -0.65 -0.81 0.00 0.00 175.30 172.24 2kjb s GLN 74 N 4.96 -0.06 0.00 5.12 -0.21 -1.15 -4.97 119.66 123.35 2kjb s GLN 74 Ca 0.41 0.28 0.00 0.00 0.02 0.00 0.00 55.36 56.07 2kjb s GLN 74 Cb -0.08 -0.38 0.00 0.00 1.00 0.00 0.00 33.01 33.55 2kjb s GLN 74 CO 0.24 -0.25 0.00 0.41 -2.12 0.00 0.00 175.29 173.57 2kjb n GLY 75 N 4.72 0.00 5.36 3.09 0.00 -1.26 -3.39 105.19 113.71 2kjb n GLY 75 Ca -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.86 2kjb n GLY 75 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 2kjb n GLN 76 N 1.90 0.00 -0.40 1.61 7.27 -1.26 -4.62 117.38 121.88 2kjb n GLN 76 Ca 0.00 0.00 -0.22 0.00 0.07 0.00 0.00 57.00 56.85 2kjb n GLN 76 Cb 0.05 0.00 0.21 0.00 2.41 0.00 0.00 30.24 32.90 2kjb n GLN 76 CO 0.00 0.00 0.00 -1.13 0.07 0.00 0.00 177.06 176.00 2kjb n SER 77 N 1.21 -2.94 -3.90 1.69 3.41 -1.22 -5.04 113.62 106.83 2kjb n SER 77 Ca 0.00 -0.78 -0.29 0.00 -0.26 0.00 0.00 58.87 57.54 2kjb n SER 77 Cb 0.00 -0.74 -0.16 0.00 -0.26 0.00 0.00 64.21 63.05 2kjb n SER 77 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 2kjb s MET 78 N -4.66 1.47 -0.34 4.33 -1.94 -1.26 -2.92 119.30 113.99 2kjb s MET 78 Ca 0.51 -0.61 -0.29 0.00 -1.71 0.00 0.00 55.69 53.59 2kjb s MET 78 Cb -0.07 -2.13 0.02 0.00 2.01 0.00 0.00 34.83 34.65 2kjb s MET 78 CO 0.41 -0.46 1.14 0.42 -0.01 0.00 0.00 175.02 176.51 2kjb s ILE 79 N 1.59 4.38 0.45 2.53 1.01 -0.84 -4.76 121.20 125.57 2kjb s ILE 79 Ca -0.00 1.56 -0.22 0.00 0.00 0.00 0.00 60.65 61.98 2kjb s ILE 79 Cb -0.16 -4.39 -0.08 0.00 0.01 0.00 0.00 42.46 37.84 2kjb s ILE 79 CO -0.08 -0.56 1.09 -0.31 0.00 0.00 0.00 174.94 175.08 2kjb s TYR 80 N 3.94 3.02 -0.12 3.97 1.51 -1.26 -2.35 117.35 126.06 2kjb s TYR 80 Ca 0.48 1.59 -0.29 0.00 -1.01 0.00 0.00 57.07 57.84 2kjb s TYR 80 Cb -0.12 -3.20 0.07 0.00 -0.11 0.00 0.00 41.96 38.60 2kjb s TYR 80 CO 0.20 -1.04 0.72 0.45 -1.11 0.00 0.00 175.55 174.77 2kjb s SER 81 N -1.63 -0.66 -0.07 2.29 0.15 -1.11 -4.87 113.70 107.79 2kjb s SER 81 Ca 0.63 0.90 -0.25 0.00 0.70 0.00 0.00 55.95 57.94 2kjb s SER 81 Cb -0.23 0.79 -0.03 0.00 -1.71 0.00 0.00 66.02 64.84 2kjb s SER 81 CO 0.28 -0.49 0.77 -0.76 1.20 0.00 0.00 173.24 174.24 2kjb s LEU 82 N -0.72 4.31 -0.13 3.45 1.43 -1.26 -3.27 118.68 122.48 2kjb s LEU 82 Ca -0.07 1.28 -0.14 0.00 -1.03 0.00 0.00 54.13 54.17 2kjb s LEU 82 Cb -0.02 -3.20 -0.12 0.00 0.03 0.00 0.00 46.19 42.89 2kjb s LEU 82 CO 0.07 -0.18 0.30 -2.24 0.23 0.00 0.00 176.35 174.52 2kjb h ASP 83 N 6.85 0.00 -2.18 2.29 2.03 -1.92 -3.42 116.42 120.08 2kjb h ASP 83 Ca -0.39 -0.43 -0.57 0.00 -0.73 0.00 0.00 57.03 54.91 2kjb h ASP 83 Cb 1.19 0.00 -0.10 0.00 -0.83 0.00 0.00 39.33 39.60 2kjb h ASP 83 CO 0.76 0.80 1.06 1.51 -1.03 0.00 0.00 179.24 182.34 2kjb s ASP 84 N -5.93 6.24 0.00 4.15 -4.77 -1.26 -4.83 116.67 110.26 2kjb s ASP 84 Ca -0.11 -0.76 0.00 0.00 -3.30 0.00 0.00 52.55 48.38 2kjb s ASP 84 Cb -0.01 -2.54 0.00 0.00 -1.09 0.00 0.00 42.92 39.29 2kjb s ASP 84 CO 0.34 -1.70 0.66 2.30 0.70 0.00 0.00 175.17 177.47 2kjb n ILE 85 N 6.38 0.00 -0.02 2.11 -5.35 -1.26 -3.86 119.36 117.35 2kjb n ILE 85 Ca 0.08 0.00 -0.01 0.00 -0.27 0.00 0.00 62.75 62.55 2kjb n ILE 85 Cb 0.49 -0.29 -0.01 0.00 -1.74 0.00 0.00 39.64 38.09 2kjb n ILE 85 CO 0.00 0.00 0.00 0.45 -1.76 0.00 0.00 176.55 175.24 2kjb h HIS 86 N 0.04 -0.06 -0.48 4.28 3.86 -1.99 -3.28 115.15 117.53 2kjb h HIS 86 Ca 0.00 -0.00 0.14 0.00 -1.16 0.00 0.00 60.37 59.35 2kjb h HIS 86 Cb 0.27 0.02 -0.02 0.00 1.06 0.00 0.00 27.41 28.74 2kjb h HIS 86 CO 0.00 -0.02 0.43 -0.39 0.86 0.00 0.00 177.93 178.82 2kjb h VAL 87 N -1.02 0.49 -0.60 2.45 -1.51 -2.00 0.65 116.25 114.71 2kjb h VAL 87 Ca -0.01 0.00 -0.02 0.00 -1.23 0.00 0.00 66.70 65.44 2kjb h VAL 87 Cb 0.07 0.67 -0.03 0.00 -2.13 0.00 0.00 31.29 29.88 2kjb h VAL 87 CO 0.01 0.00 0.29 0.00 -1.23 0.00 0.00 177.57 176.64 2kjb h ALA 88 N 1.58 0.77 0.00 5.19 0.00 -1.77 -1.58 119.26 123.45 2kjb h ALA 88 Ca 0.23 -0.13 -0.06 0.00 0.00 0.00 0.00 54.91 54.95 2kjb h ALA 88 Cb 1.09 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.64 2kjb h ALA 88 CO -0.00 0.33 -0.29 1.79 0.00 0.00 0.00 179.25 181.07 2kjb h THR 89 N 0.81 0.56 0.00 0.00 1.35 -0.95 -3.10 112.91 111.59 2kjb h THR 89 Ca 0.21 -1.54 -0.15 0.00 -0.55 0.00 0.00 66.41 64.37 2kjb h THR 89 Cb 0.11 2.08 -0.02 0.00 -1.73 0.00 0.00 68.15 68.59 2kjb h THR 89 CO -0.03 0.29 -0.71 0.24 -0.25 0.00 0.00 175.52 175.06 2kjb h MET 90 N 0.00 0.00 -0.04 4.72 2.86 -0.93 -3.11 114.93 118.44 2kjb h MET 90 Ca -0.00 0.00 -0.06 0.00 -2.06 0.00 0.00 59.70 57.58 2kjb h MET 90 Cb 1.06 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.72 2kjb h MET 90 CO 0.04 0.71 -0.20 1.25 1.06 0.00 0.00 176.91 179.77 2kjb h LEU 91 N 0.00 0.24 0.24 1.22 5.85 -1.25 -3.21 115.31 118.40 2kjb h LEU 91 Ca -0.01 -0.67 0.01 0.00 0.84 0.00 0.00 57.88 58.05 2kjb h LEU 91 Cb 1.33 -0.07 -0.04 0.00 0.37 0.00 0.00 40.66 42.25 2kjb h LEU 91 CO 0.09 0.87 -0.50 0.11 -0.34 0.00 0.00 178.44 178.66 2kjb h LYS 92 N -0.37 -0.79 -0.94 1.25 1.57 -1.59 -0.03 116.57 115.66 2kjb h LYS 92 Ca -0.01 0.05 0.27 0.00 -1.87 0.00 0.00 60.65 59.09 2kjb h LYS 92 Cb 0.86 0.18 -0.04 0.00 0.08 0.00 0.00 32.23 33.32 2kjb h LYS 92 CO 0.04 -0.53 0.82 -0.56 -0.57 0.00 0.00 179.45 178.65 2kjb h GLN 93 N -0.82 0.00 -0.24 3.15 3.07 -1.66 0.88 115.11 119.50 2kjb h GLN 93 Ca -0.02 0.00 -0.14 0.00 0.09 0.00 0.00 58.65 58.58 2kjb h GLN 93 Cb 0.79 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.34 2kjb h GLN 93 CO -0.21 0.00 -0.43 0.00 0.09 0.00 0.00 178.83 178.28 2kjb h ALA 94 N 1.25 0.82 0.00 0.06 0.00 -1.00 -2.59 119.26 117.80 2kjb h ALA 94 Ca 0.45 -0.45 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2kjb h ALA 94 Cb 2.08 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.77 2kjb h ALA 94 CO -0.00 0.65 0.00 -0.89 0.00 0.00 0.00 179.25 179.01 2kjb n ILE 95 N -4.02 0.25 -0.05 0.00 2.08 0.30 -3.07 119.36 114.85 2kjb n ILE 95 Ca -0.02 0.06 -0.01 0.00 0.56 0.00 0.00 62.75 63.34 2kjb n ILE 95 Cb 0.53 -0.64 -0.00 0.00 -0.75 0.00 0.00 39.64 38.77 2kjb n ILE 95 CO 0.00 0.00 0.00 0.45 0.56 0.00 0.00 176.55 177.56 2kjb h HIS 96 N 0.00 0.00 0.15 1.39 3.86 -1.17 -3.39 115.15 115.98 2kjb h HIS 96 Ca 0.00 0.00 0.02 0.00 -1.16 0.00 0.00 60.37 59.23 2kjb h HIS 96 Cb 0.31 0.00 -0.04 0.00 1.06 0.00 0.00 27.41 28.74 2kjb h HIS 96 CO 0.00 0.00 -0.36 1.25 0.86 0.00 0.00 177.93 179.68 2kjb h HIS 97 N -0.83 -1.00 -6.51 2.45 -0.00 -1.63 -3.46 115.15 104.16 2kjb h HIS 97 Ca 0.00 0.02 -0.50 0.00 -0.00 0.00 0.00 60.37 59.89 2kjb h HIS 97 Cb 0.16 0.42 0.02 0.00 -0.00 0.00 0.00 27.41 28.02 2kjb h HIS 97 CO -0.07 -0.47 -0.96 0.00 -0.00 0.00 0.00 177.93 176.43 2kjb n ALA 98 N -2.75 -2.47 -1.00 5.26 0.00 -1.18 -4.96 120.51 113.41 2kjb n ALA 98 Ca -0.07 -0.36 0.00 0.00 0.00 0.00 0.00 53.44 53.01 2kjb n ALA 98 Cb 0.36 -3.17 0.00 0.00 0.00 0.00 0.00 19.45 16.63 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 -2.57 0.00 -3.33 0.00 2.04 -1.26 -4.83 115.26 105.31 2kjb n ASN 99 Ca -0.14 0.00 -0.17 0.00 -0.44 0.00 0.00 54.58 53.83 2kjb n ASN 99 Cb 0.60 0.00 0.07 0.00 -2.53 0.00 0.00 39.78 37.92 2kjb n ASN 99 CO 0.00 0.00 0.00 1.57 -0.44 0.00 0.00 177.26 178.39 2kjb n HIS 100 N 0.00 -2.37 -1.60 -2.53 -0.00 -1.26 -4.99 115.22 102.47 2kjb n HIS 100 Ca 0.00 0.83 -0.29 0.00 0.46 0.00 0.00 57.72 58.72 2kjb n HIS 100 Cb 0.00 -4.17 0.13 0.00 -0.12 0.00 0.00 29.99 25.83 2kjb n HIS 100 CO 0.00 0.00 0.00 -1.25 0.46 0.00 0.00 176.34 175.55 2kjb s PRO 101 N -4.70 1.31 0.09 1.57 0.04 -1.26 -4.99 135.00 127.07 2kjb s PRO 101 Ca 0.40 0.26 -0.33 0.00 0.04 0.00 0.00 61.00 61.38 2kjb s PRO 101 Cb -0.06 -1.86 -0.14 0.00 0.04 0.00 0.00 34.50 32.47 2kjb s PRO 101 CO 0.75 -2.07 1.60 -0.22 0.04 0.00 0.00 177.00 177.09 2kjb h LYS 102 N -1.41 -0.80 0.00 4.56 1.63 -2.02 -3.57 116.57 114.96 2kjb h LYS 102 Ca -0.50 0.05 0.00 0.00 -0.85 0.00 0.00 60.65 59.36 2kjb h LYS 102 Cb 1.33 0.18 0.00 0.00 -0.60 0.00 0.00 32.23 33.14 2kjb h LYS 102 CO 0.63 -0.54 0.00 -0.85 -3.45 0.00 0.00 179.45 175.24