#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjb s THR 10 N 0.00 3.09 0.00 -0.44 -4.23 -1.26 -3.25 115.64 109.54 2kjb s THR 10 Ca 0.00 -0.11 0.00 0.00 -1.18 0.00 0.00 61.69 60.40 2kjb s THR 10 Cb 0.00 -3.61 0.00 0.00 1.34 0.00 0.00 72.50 70.23 2kjb s THR 10 CO 0.00 -0.17 0.00 0.47 -0.54 0.00 0.00 174.62 174.38 2kjb n ASP 11 N 18.50 -1.86 -0.00 3.99 9.92 -1.26 -4.76 116.55 141.07 2kjb n ASP 11 Ca 0.44 0.00 -0.00 0.00 -0.53 0.00 0.00 54.79 54.70 2kjb n ASP 11 Cb 0.45 -2.54 -0.00 0.00 -0.64 0.00 0.00 41.12 38.39 2kjb n ASP 11 CO 0.00 0.00 0.00 0.74 0.13 0.00 0.00 177.20 178.07 2kjb h THR 12 N 0.00 0.00 -0.55 -3.53 2.02 -2.01 -3.35 112.91 105.49 2kjb h THR 12 Ca 0.00 -0.07 0.05 0.00 0.77 0.00 0.00 66.41 67.16 2kjb h THR 12 Cb 0.31 0.00 -0.05 0.00 -1.74 0.00 0.00 68.15 66.67 2kjb h THR 12 CO 0.00 0.00 0.28 0.25 0.37 0.00 0.00 175.52 176.42 2kjb h LEU 13 N -0.07 0.40 -0.43 2.58 6.46 -1.86 -0.02 115.31 122.37 2kjb h LEU 13 Ca 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 57.88 57.79 2kjb h LEU 13 Cb 0.01 -0.04 0.00 0.00 -0.73 0.00 0.00 40.66 39.89 2kjb h LEU 13 CO 0.00 0.27 0.72 -0.33 -0.62 0.00 0.00 178.44 178.48 2kjb h GLU 14 N 0.54 0.00 0.61 1.25 4.39 -1.78 0.22 114.58 119.80 2kjb h GLU 14 Ca 0.24 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 59.92 2kjb h GLU 14 Cb 0.16 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.81 2kjb h GLU 14 CO -0.17 0.00 -0.29 -0.09 -1.16 0.00 0.00 179.01 177.30 2kjb h ARG 15 N 0.00 -0.78 0.00 2.33 9.65 -1.12 -1.78 114.38 122.68 2kjb h ARG 15 Ca 0.00 0.05 0.00 0.00 -1.10 0.00 0.00 59.98 58.93 2kjb h ARG 15 Cb 1.44 0.18 0.00 0.00 -1.39 0.00 0.00 29.97 30.20 2kjb h ARG 15 CO 0.00 -0.47 0.11 0.28 2.80 0.00 0.00 179.97 182.69 2kjb h VAL 16 N -1.04 0.00 0.00 0.20 2.07 -0.73 0.63 116.25 117.39 2kjb h VAL 16 Ca -0.08 0.00 -0.17 0.00 0.82 0.00 0.00 66.70 67.27 2kjb h VAL 16 Cb 0.68 0.77 -0.02 0.00 -1.52 0.00 0.00 31.29 31.19 2kjb h VAL 16 CO 0.14 0.00 -0.79 0.74 0.02 0.00 0.00 177.57 177.67 2kjb h THR 17 N 0.00 1.38 -0.33 2.57 2.02 -1.39 -3.15 112.91 114.02 2kjb h THR 17 Ca 0.00 -2.91 -0.01 0.00 0.77 0.00 0.00 66.41 64.26 2kjb h THR 17 Cb 0.22 2.66 -0.02 0.00 -1.74 0.00 0.00 68.15 69.27 2kjb h THR 17 CO 0.00 0.78 0.17 -0.08 0.37 0.00 0.00 175.52 176.76 2kjb h GLU 18 N 0.00 0.44 0.03 6.66 4.81 0.11 0.97 114.58 127.60 2kjb h GLU 18 Ca -0.01 -0.04 -0.00 0.00 -0.13 0.00 0.00 59.36 59.18 2kjb h GLU 18 Cb 1.59 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 30.88 2kjb h GLU 18 CO 0.10 0.33 -0.02 0.82 -0.73 0.00 0.00 179.01 179.52 2kjb h ILE 19 N 0.45 0.00 -0.91 2.32 2.04 -1.50 -2.73 117.51 117.18 2kjb h ILE 19 Ca 0.12 -0.02 0.18 0.00 1.00 0.00 0.00 64.86 66.14 2kjb h ILE 19 Cb 0.02 0.00 -0.10 0.00 -0.74 0.00 0.00 36.82 36.00 2kjb h ILE 19 CO -0.02 0.00 0.49 -0.26 0.00 0.00 0.00 178.15 178.36 2kjb h PHE 20 N -0.06 0.85 -0.35 1.37 0.04 -1.60 0.45 116.94 117.65 2kjb h PHE 20 Ca -0.00 0.04 0.10 0.00 2.80 0.00 0.00 57.97 60.90 2kjb h PHE 20 Cb 0.03 -0.24 -0.01 0.00 2.20 0.00 0.00 35.95 37.93 2kjb h PHE 20 CO 0.15 0.15 0.28 -0.22 -0.60 0.00 0.00 178.31 178.07 2kjb h LYS 21 N 0.63 0.00 -0.32 1.51 3.64 -0.86 -1.22 116.57 119.95 2kjb h LYS 21 Ca 0.52 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.87 2kjb h LYS 21 Cb 0.82 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.63 2kjb h LYS 21 CO -0.40 0.00 0.07 0.00 -2.27 0.00 0.00 179.45 176.85 2kjb h ALA 22 N 1.77 0.43 -2.11 5.00 0.00 0.24 -3.44 119.26 121.15 2kjb h ALA 22 Ca 0.17 -0.18 -0.60 0.00 0.00 0.00 0.00 54.91 54.30 2kjb h ALA 22 Cb 0.73 -0.12 0.13 0.00 0.00 0.00 0.00 17.79 18.52 2kjb h ALA 22 CO -0.00 0.10 -0.01 1.28 0.00 0.00 0.00 179.25 180.62 2kjb n LEU 23 N -4.63 1.55 0.00 0.00 7.99 -0.46 -4.93 117.00 116.51 2kjb n LEU 23 Ca -0.02 1.06 0.00 0.00 -0.01 0.00 0.00 56.01 57.04 2kjb n LEU 23 Cb 0.20 -1.26 0.00 0.00 -0.11 0.00 0.00 43.42 42.25 2kjb n LEU 23 CO 0.38 -1.85 0.00 0.61 -1.51 0.00 0.00 177.39 175.02 2kjb n GLY 24 N 1.37 3.93 3.73 -0.72 0.00 -1.26 -5.05 105.19 107.20 2kjb n GLY 24 Ca 0.10 -0.33 -0.42 0.00 0.00 0.00 0.00 46.02 45.37 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 1.43 6.38 0.15 1.61 1.11 -1.26 -4.86 116.67 121.23 2kjb s ASP 25 Ca 0.00 2.90 0.19 0.00 0.18 0.00 0.00 52.55 55.82 2kjb s ASP 25 Cb 0.00 -2.62 0.80 0.00 1.07 0.00 0.00 42.92 42.18 2kjb s ASP 25 CO 0.00 -0.94 1.58 0.00 1.18 0.00 0.00 175.17 176.99 2kjb n TYR 26 N 3.09 0.45 0.29 4.23 0.18 -1.26 -2.10 117.16 122.03 2kjb n TYR 26 Ca 0.12 0.18 0.18 0.00 1.88 0.00 0.00 57.90 60.26 2kjb n TYR 26 Cb 0.36 -0.79 0.78 0.00 -0.38 0.00 0.00 39.34 39.32 2kjb n TYR 26 CO 0.00 0.00 0.00 -0.91 -2.08 0.00 0.00 176.86 173.87 2kjb h ASN 27 N 0.00 0.00 -0.13 9.48 2.35 -2.03 -2.64 115.58 122.61 2kjb h ASN 27 Ca 0.00 0.00 -0.05 0.00 -0.55 0.00 0.00 56.30 55.70 2kjb h ASN 27 Cb 0.28 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.64 2kjb h ASN 27 CO 0.00 0.00 -0.07 0.03 -1.65 0.00 0.00 177.43 175.74 2kjb h ARG 28 N 0.00 0.43 0.01 0.81 3.08 -1.81 -2.95 114.38 113.95 2kjb h ARG 28 Ca -0.00 -0.10 0.02 0.00 0.07 0.00 0.00 59.98 59.97 2kjb h ARG 28 Cb 0.42 -0.06 -0.03 0.00 0.08 0.00 0.00 29.97 30.38 2kjb h ARG 28 CO 0.00 0.51 -0.15 0.82 -1.07 0.00 0.00 179.97 180.08 2kjb h ILE 29 N 0.41 0.64 -0.95 2.04 1.08 -1.68 -1.91 117.51 117.13 2kjb h ILE 29 Ca 0.08 0.00 0.25 0.00 -0.39 0.00 0.00 64.86 64.80 2kjb h ILE 29 Cb 0.38 0.64 -0.13 0.00 -3.07 0.00 0.00 36.82 34.64 2kjb h ILE 29 CO 0.02 0.00 0.48 0.03 -0.69 0.00 0.00 178.15 177.99 2kjb h ARG 30 N -0.25 0.42 0.65 2.37 3.08 -1.67 -1.26 114.38 117.72 2kjb h ARG 30 Ca 0.05 -0.03 -0.03 0.00 0.07 0.00 0.00 59.98 60.04 2kjb h ARG 30 Cb 0.31 -0.10 0.01 0.00 0.08 0.00 0.00 29.97 30.27 2kjb h ARG 30 CO -0.14 0.28 -0.31 0.82 -1.07 0.00 0.00 179.97 179.55 2kjb h ILE 31 N 0.44 0.00 -0.57 2.04 2.04 -1.41 -2.70 117.51 117.35 2kjb h ILE 31 Ca 0.62 -0.18 0.16 0.00 1.00 0.00 0.00 64.86 66.46 2kjb h ILE 31 Cb 1.22 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 37.28 2kjb h ILE 31 CO -0.53 0.00 0.81 0.24 0.00 0.00 0.00 178.15 178.67 2kjb h MET 32 N -1.05 0.00 -0.03 2.37 2.86 -0.70 1.14 114.93 119.52 2kjb h MET 32 Ca -0.09 0.00 -0.17 0.00 -2.06 0.00 0.00 59.70 57.38 2kjb h MET 32 Cb 0.67 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.32 2kjb h MET 32 CO 0.15 0.00 -0.73 1.49 1.06 0.00 0.00 176.91 178.88 2kjb h GLU 33 N 0.00 0.19 0.10 1.72 4.81 -0.93 -1.69 114.58 118.78 2kjb h GLU 33 Ca 0.27 -0.16 -0.35 0.00 -0.13 0.00 0.00 59.36 58.99 2kjb h GLU 33 Cb 1.89 0.04 -0.02 0.00 0.63 0.00 0.00 28.75 31.29 2kjb h GLU 33 CO -0.00 0.83 -1.93 -0.11 -0.73 0.00 0.00 179.01 177.07 2kjb n LEU 34 N -3.76 2.53 0.07 1.64 -0.00 0.37 -4.29 117.00 113.55 2kjb n LEU 34 Ca -0.03 0.22 -0.07 0.00 -0.00 0.00 0.00 56.01 56.13 2kjb n LEU 34 Cb 0.70 -1.08 -0.05 0.00 -0.00 0.00 0.00 43.42 42.99 2kjb n LEU 34 CO 0.46 0.77 0.23 0.25 -0.00 0.00 0.00 177.39 179.09 2kjb h LEU 35 N -0.11 -0.22 -0.81 -1.96 5.85 -1.02 -2.90 115.31 114.14 2kjb h LEU 35 Ca -0.43 -0.17 0.00 0.00 0.84 0.00 0.00 57.88 58.12 2kjb h LEU 35 Cb 1.91 0.06 0.00 0.00 0.37 0.00 0.00 40.66 43.00 2kjb h LEU 35 CO 0.02 0.30 0.29 -1.20 -0.34 0.00 0.00 178.44 177.51 2kjb n SER 36 N -4.94 0.32 -0.04 1.25 7.64 -0.63 -0.14 113.62 117.07 2kjb n SER 36 Ca -0.05 0.54 0.03 0.00 1.01 0.00 0.00 58.87 60.40 2kjb n SER 36 Cb 0.19 -0.49 -0.14 0.00 -1.01 0.00 0.00 64.21 62.76 2kjb n SER 36 CO 0.00 0.00 0.00 1.33 -3.01 0.00 0.00 175.04 173.36 2kjb n VAL 37 N -1.99 0.41 -3.64 0.44 0.24 -1.24 -4.99 118.33 107.57 2kjb n VAL 37 Ca -0.01 -0.54 -0.15 0.00 -2.04 0.00 0.00 64.34 61.61 2kjb n VAL 37 Cb 0.30 -0.14 -0.08 0.00 -1.47 0.00 0.00 33.84 32.46 2kjb n VAL 37 CO 0.00 0.00 0.00 -0.44 -2.14 0.00 0.00 176.83 174.25 2kjb s SER 38 N -4.50 -0.55 0.23 -1.34 0.01 0.80 -5.12 113.70 103.24 2kjb s SER 38 Ca -0.07 0.80 -0.22 0.00 1.31 0.00 0.00 55.95 57.77 2kjb s SER 38 Cb 0.10 0.79 -0.09 0.00 0.21 0.00 0.00 66.02 67.03 2kjb s SER 38 CO 0.76 -0.40 0.77 -1.61 0.41 0.00 0.00 173.24 173.18 2kjb s GLU 39 N -0.54 4.36 0.31 12.44 2.02 -1.26 -4.21 118.70 131.81 2kjb s GLU 39 Ca -0.07 0.99 -0.14 0.00 0.02 0.00 0.00 54.97 55.78 2kjb s GLU 39 Cb -0.03 -2.91 0.06 0.00 0.10 0.00 0.00 34.13 31.34 2kjb s GLU 39 CO 0.05 0.40 0.74 0.00 0.02 0.00 0.00 175.26 176.47 2kjb n ALA 40 N 0.80 -1.74 -1.73 5.21 0.00 -1.26 -5.11 120.51 116.68 2kjb n ALA 40 Ca -0.02 -1.07 -0.30 0.00 0.00 0.00 0.00 53.44 52.05 2kjb n ALA 40 Cb 0.51 0.81 0.19 0.00 0.00 0.00 0.00 19.45 20.95 2kjb n ALA 40 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2kjb s SER 41 N -2.89 2.80 0.06 0.00 1.04 -1.26 -4.66 113.70 108.79 2kjb s SER 41 Ca 0.15 0.43 -0.12 0.00 0.48 0.00 0.00 55.95 56.89 2kjb s SER 41 Cb -0.04 -0.58 -0.28 0.00 0.10 0.00 0.00 66.02 65.22 2kjb s SER 41 CO 0.09 -2.94 1.11 1.62 0.98 0.00 0.00 173.24 174.10 2kjb h VAL 42 N -1.78 1.34 0.00 5.02 3.04 -2.00 -3.26 116.25 118.60 2kjb h VAL 42 Ca -0.45 -2.64 -0.04 0.00 -1.01 0.00 0.00 66.70 62.56 2kjb h VAL 42 Cb 1.26 2.80 -0.01 0.00 -2.01 0.00 0.00 31.29 33.33 2kjb h VAL 42 CO 0.41 0.79 -0.41 1.23 -1.01 0.00 0.00 177.57 178.58 2kjb h GLY 43 N 0.63 0.00 -0.66 3.17 0.00 -1.96 -3.23 103.07 101.02 2kjb h GLY 43 Ca -0.18 0.00 0.32 0.00 0.00 0.00 0.00 47.33 47.46 2kjb h GLY 43 CO 0.23 0.00 0.42 0.84 0.00 0.00 0.00 176.54 178.03 2kjb h HIS 44 N -1.00 0.66 -0.01 5.60 6.17 -1.98 1.69 115.15 126.28 2kjb h HIS 44 Ca -0.06 0.04 -0.11 0.00 0.71 0.00 0.00 60.37 60.95 2kjb h HIS 44 Cb 0.55 -0.13 -0.02 0.00 2.52 0.00 0.00 27.41 30.34 2kjb h HIS 44 CO -0.03 -0.28 -0.54 0.97 0.71 0.00 0.00 177.93 178.76 2kjb h ILE 45 N 0.19 1.38 0.15 6.26 2.10 -1.73 -2.67 117.51 123.21 2kjb h ILE 45 Ca 0.70 -1.84 -0.01 0.00 1.08 0.00 0.00 64.86 64.79 2kjb h ILE 45 Cb 1.61 1.98 0.00 0.00 -1.09 0.00 0.00 36.82 39.32 2kjb h ILE 45 CO -0.69 0.53 -0.07 0.77 -1.08 0.00 0.00 178.15 177.60 2kjb h SER 46 N 0.02 -0.17 -0.38 2.19 4.64 0.23 -2.98 113.55 117.10 2kjb h SER 46 Ca -0.00 -0.13 0.08 0.00 -0.47 0.00 0.00 61.79 61.26 2kjb h SER 46 Cb 0.96 0.05 -0.08 0.00 -0.31 0.00 0.00 62.40 63.01 2kjb h SER 46 CO 0.07 0.35 -0.19 0.45 -0.87 0.00 0.00 176.83 176.64 2kjb h HIS 47 N -1.02 -0.48 -0.57 4.77 3.86 -0.61 -1.26 115.15 119.84 2kjb h HIS 47 Ca -0.02 0.04 0.08 0.00 -1.16 0.00 0.00 60.37 59.31 2kjb h HIS 47 Cb 0.30 0.27 -0.06 0.00 1.06 0.00 0.00 27.41 28.98 2kjb h HIS 47 CO 0.04 -0.27 0.23 0.37 0.86 0.00 0.00 177.93 179.16 2kjb h GLN 48 N -0.12 0.42 0.00 2.45 4.15 -1.62 0.55 115.11 120.95 2kjb h GLN 48 Ca 0.19 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.58 2kjb h GLN 48 Cb 0.42 -0.10 0.00 0.00 0.21 0.00 0.00 27.48 28.01 2kjb h GLN 48 CO -0.46 0.28 0.00 1.28 -1.93 0.00 0.00 178.83 178.00 2kjb n LEU 49 N -4.96 0.00 -3.22 -2.39 4.77 -0.63 -4.90 117.00 105.68 2kjb n LEU 49 Ca 0.07 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.91 2kjb n LEU 49 Cb 0.22 0.00 0.07 0.00 -2.33 0.00 0.00 43.42 41.38 2kjb n LEU 49 CO 0.25 0.00 0.05 0.59 -1.33 0.00 0.00 177.39 176.94 2kjb n ASN 50 N -0.76 -6.67 -4.13 -1.43 3.02 0.19 -5.04 115.26 100.43 2kjb n ASN 50 Ca 0.11 -0.67 -0.15 0.00 -0.03 0.00 0.00 54.58 53.84 2kjb n ASN 50 Cb 0.05 -5.17 -0.11 0.00 -0.61 0.00 0.00 39.78 33.93 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 -5.29 2.32 -0.54 3.41 1.43 -0.78 -5.03 118.68 114.20 2kjb s LEU 51 Ca 0.43 -0.66 -0.28 0.00 -1.03 0.00 0.00 54.13 52.58 2kjb s LEU 51 Cb -0.06 -0.32 0.02 0.00 0.03 0.00 0.00 46.19 45.87 2kjb s LEU 51 CO 0.73 -0.19 1.26 -0.44 0.23 0.00 0.00 176.35 177.95 2kjb s SER 52 N -1.94 6.39 0.00 2.29 0.01 -1.26 -4.32 113.70 114.87 2kjb s SER 52 Ca -0.02 0.31 0.00 0.00 1.31 0.00 0.00 55.95 57.54 2kjb s SER 52 Cb -0.07 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.61 2kjb s SER 52 CO 0.01 -1.49 0.62 0.00 0.41 0.00 0.00 173.24 172.79 2kjb n GLN 53 N 8.34 0.00 0.02 12.44 0.00 -1.26 -1.24 117.38 135.68 2kjb n GLN 53 Ca 0.11 0.16 -0.18 0.00 0.00 0.00 0.00 57.00 57.09 2kjb n GLN 53 Cb 0.49 -1.53 -0.13 0.00 0.00 0.00 0.00 30.24 29.08 2kjb n GLN 53 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.06 177.83 2kjb h SER 54 N 0.00 0.48 0.42 2.61 0.02 -2.02 -3.30 113.55 111.76 2kjb h SER 54 Ca 0.00 -0.85 -0.29 0.00 -0.84 0.00 0.00 61.79 59.81 2kjb h SER 54 Cb 0.05 -0.15 0.02 0.00 0.14 0.00 0.00 62.40 62.46 2kjb h SER 54 CO 0.00 1.28 -1.26 0.78 -1.14 0.00 0.00 176.83 176.49 2kjb h ASN 55 N -0.26 0.62 -0.17 3.07 2.35 -1.58 -3.35 115.58 116.25 2kjb h ASN 55 Ca -0.10 -0.62 0.02 0.00 -0.55 0.00 0.00 56.30 55.04 2kjb h ASN 55 Cb 1.44 -0.20 -0.03 0.00 0.05 0.00 0.00 38.32 39.59 2kjb h ASN 55 CO 0.13 1.47 -0.17 0.58 -1.65 0.00 0.00 177.43 177.78 2kjb h VAL 56 N 0.15 0.00 -1.20 2.81 2.07 -1.62 0.83 116.25 119.28 2kjb h VAL 56 Ca -0.17 0.00 0.39 0.00 0.82 0.00 0.00 66.70 67.75 2kjb h VAL 56 Cb 1.96 0.00 -0.13 0.00 -1.52 0.00 0.00 31.29 31.60 2kjb h VAL 56 CO 0.22 0.00 0.76 -1.28 0.02 0.00 0.00 177.57 177.29 2kjb h SER 57 N -0.09 0.32 0.81 0.57 0.87 -1.72 1.50 113.55 115.81 2kjb h SER 57 Ca 0.03 0.15 -0.20 0.00 -1.23 0.00 0.00 61.79 60.54 2kjb h SER 57 Cb 0.17 0.12 -0.02 0.00 -0.44 0.00 0.00 62.40 62.23 2kjb h SER 57 CO -0.21 -0.16 -0.92 -0.74 -0.53 0.00 0.00 176.83 174.27 2kjb h HIS 58 N 0.16 0.10 0.27 2.24 6.17 -0.64 -3.20 115.15 120.25 2kjb h HIS 58 Ca 0.78 -0.06 -0.01 0.00 0.71 0.00 0.00 60.37 61.78 2kjb h HIS 58 Cb 2.25 -0.01 0.00 0.00 2.52 0.00 0.00 27.41 32.18 2kjb h HIS 58 CO -0.01 0.94 -0.13 1.96 0.71 0.00 0.00 177.93 181.41 2kjb h GLN 59 N 0.03 -0.34 -0.71 5.26 4.20 0.86 -3.19 115.11 121.22 2kjb h GLN 59 Ca -0.03 0.02 0.14 0.00 0.06 0.00 0.00 58.65 58.85 2kjb h GLN 59 Cb 1.60 0.08 -0.10 0.00 0.30 0.00 0.00 27.48 29.36 2kjb h GLN 59 CO 0.13 -0.01 0.19 -0.07 -0.67 0.00 0.00 178.83 178.40 2kjb h LEU 60 N -0.74 0.06 -0.89 1.46 3.38 -1.28 -1.98 115.31 115.32 2kjb h LEU 60 Ca -0.04 0.13 0.16 0.00 0.09 0.00 0.00 57.88 58.23 2kjb h LEU 60 Cb 0.49 0.16 -0.16 0.00 0.09 0.00 0.00 40.66 41.25 2kjb h LEU 60 CO 0.06 0.00 -0.27 1.17 0.09 0.00 0.00 178.44 179.49 2kjb n LYS 61 N -5.12 -0.13 0.25 1.13 4.81 -1.20 -0.33 118.16 117.57 2kjb n LYS 61 Ca 0.13 1.38 -0.16 0.00 -0.87 0.00 0.00 58.31 58.79 2kjb n LYS 61 Cb 0.42 -2.06 -0.08 0.00 0.02 0.00 0.00 35.03 33.33 2kjb n LYS 61 CO 0.00 0.00 0.00 1.25 1.17 0.00 0.00 177.40 179.82 2kjb h LEU 62 N 0.00 -0.69 -0.13 3.14 5.85 -1.46 -2.02 115.31 120.00 2kjb h LEU 62 Ca 0.38 0.04 0.05 0.00 0.84 0.00 0.00 57.88 59.19 2kjb h LEU 62 Cb 0.60 0.21 -0.05 0.00 0.37 0.00 0.00 40.66 41.79 2kjb h LEU 62 CO -0.90 -0.42 -0.21 -0.07 -0.34 0.00 0.00 178.44 176.50 2kjb h LEU 63 N -0.66 -0.64 -1.68 2.25 4.07 -0.70 -1.54 115.31 116.40 2kjb h LEU 63 Ca -0.04 0.11 -0.00 0.00 0.08 0.00 0.00 57.88 58.02 2kjb h LEU 63 Cb 0.55 0.29 -0.01 0.00 1.08 0.00 0.00 40.66 42.57 2kjb h LEU 63 CO 0.03 -0.26 0.14 0.07 -1.08 0.00 0.00 178.44 177.35 2kjb h LYS 64 N -0.26 0.35 -0.04 1.13 2.10 -1.17 0.14 116.57 118.83 2kjb h LYS 64 Ca 0.10 -0.03 0.00 0.00 -2.00 0.00 0.00 60.65 58.72 2kjb h LYS 64 Cb 0.41 -0.08 0.00 0.00 -0.90 0.00 0.00 32.23 31.66 2kjb h LYS 64 CO -0.28 0.26 0.00 0.45 -2.00 0.00 0.00 179.45 177.88 2kjb n SER 65 N -4.47 0.21 0.00 7.07 2.88 -0.63 -2.75 113.62 115.93 2kjb n SER 65 Ca 0.01 -1.89 0.00 0.00 -1.33 0.00 0.00 58.87 55.66 2kjb n SER 65 Cb 0.09 -0.02 0.00 0.00 -0.75 0.00 0.00 64.21 63.53 2kjb n SER 65 CO 0.00 0.00 0.00 0.52 -1.23 0.00 0.00 175.04 174.33 2kjb n VAL 66 N -0.44 0.00 -1.18 2.46 0.31 0.41 -4.99 118.33 114.90 2kjb n VAL 66 Ca 0.04 -0.35 -0.06 0.00 -0.01 0.00 0.00 64.34 63.96 2kjb n VAL 66 Cb 0.05 1.18 -0.03 0.00 -0.91 0.00 0.00 33.84 34.13 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 -0.28 0.00 0.61 3.52 -0.00 -0.72 -4.87 115.22 113.48 2kjb n HIS 67 Ca 0.00 0.00 0.13 0.00 -0.00 0.00 0.00 57.72 57.85 2kjb n HIS 67 Cb 0.05 -1.52 0.37 0.00 -0.00 0.00 0.00 29.99 28.89 2kjb n HIS 67 CO 0.00 0.00 0.00 -0.11 -0.00 0.00 0.00 176.34 176.23 2kjb n LEU 68 N -0.71 0.83 -3.72 2.41 7.94 -0.89 -4.79 117.00 118.07 2kjb n LEU 68 Ca -0.06 0.54 -0.12 0.00 -1.11 0.00 0.00 56.01 55.26 2kjb n LEU 68 Cb 0.28 -0.30 -0.11 0.00 0.53 0.00 0.00 43.42 43.82 2kjb n LEU 68 CO 0.09 -0.17 -0.01 -0.69 -1.11 0.00 0.00 177.39 175.50 2kjb s VAL 69 N -3.11 -0.02 -0.46 1.96 1.01 -1.25 -4.94 120.40 113.58 2kjb s VAL 69 Ca 0.10 0.08 -0.17 0.00 0.00 0.00 0.00 61.98 61.99 2kjb s VAL 69 Cb 0.12 -0.50 0.05 0.00 0.00 0.00 0.00 36.38 36.05 2kjb s VAL 69 CO 0.61 0.03 0.48 -0.54 0.00 0.00 0.00 175.10 175.68 2kjb s LYS 70 N 0.98 3.07 0.46 2.72 1.02 -1.10 -4.45 119.74 122.43 2kjb s LYS 70 Ca -0.06 -0.97 -0.04 0.00 0.02 0.00 0.00 55.97 54.91 2kjb s LYS 70 Cb -0.07 -4.05 -0.03 0.00 -0.52 0.00 0.00 37.83 33.15 2kjb s LYS 70 CO -0.07 -1.01 0.75 0.00 -0.92 0.00 0.00 175.35 174.09 2kjb s ALA 71 N 2.14 3.46 -0.02 5.17 0.00 -1.26 -2.71 121.76 128.54 2kjb s ALA 71 Ca 0.11 -0.59 -0.16 0.00 0.00 0.00 0.00 51.96 51.32 2kjb s ALA 71 Cb -0.20 -2.50 0.03 0.00 0.00 0.00 0.00 23.12 20.45 2kjb s ALA 71 CO 0.11 -0.31 0.34 0.21 0.00 0.00 0.00 175.76 176.11 2kjb s LYS 72 N -4.67 0.70 -0.04 0.00 2.20 -1.23 -4.96 119.74 111.74 2kjb s LYS 72 Ca 0.46 -0.17 -0.01 0.00 -0.36 0.00 0.00 55.97 55.90 2kjb s LYS 72 Cb -0.10 0.31 0.03 0.00 -1.51 0.00 0.00 37.83 36.56 2kjb s LYS 72 CO 0.43 -0.20 0.04 -0.98 -0.36 0.00 0.00 175.35 174.29 2kjb s ARG 73 N -1.33 0.04 -0.50 4.03 3.03 -1.26 -3.04 118.95 119.92 2kjb s ARG 73 Ca -0.13 0.27 0.07 0.00 2.03 0.00 0.00 55.73 57.97 2kjb s ARG 73 Cb -0.05 -0.49 0.19 0.00 -1.03 0.00 0.00 34.95 33.57 2kjb s ARG 73 CO 0.05 -0.27 0.72 -1.14 -1.13 0.00 0.00 175.30 173.53 2kjb s GLN 74 N 1.75 1.02 0.00 3.89 0.74 -1.26 -5.08 119.66 120.72 2kjb s GLN 74 Ca -0.00 -0.92 0.00 0.00 0.05 0.00 0.00 55.36 54.49 2kjb s GLN 74 Cb -0.12 -0.02 0.00 0.00 1.10 0.00 0.00 33.01 33.96 2kjb s GLN 74 CO -0.03 -1.29 0.00 0.41 -0.55 0.00 0.00 175.29 173.83 2kjb n GLY 75 N 3.18 0.90 0.22 2.59 0.00 -1.26 -4.93 105.19 105.89 2kjb n GLY 75 Ca 0.17 -2.03 -0.08 0.00 0.00 0.00 0.00 46.02 44.08 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 7.46 -0.45 0.00 1.61 4.20 -2.05 -3.43 115.11 122.45 2kjb h GLN 76 Ca 0.00 0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.74 2kjb h GLN 76 Cb 0.00 0.10 0.00 0.00 0.30 0.00 0.00 27.48 27.88 2kjb h GLN 76 CO 0.00 -0.30 0.00 -1.13 -0.67 0.00 0.00 178.83 176.73 2kjb n SER 77 N -3.63 -0.86 -4.04 1.46 3.41 -1.26 -5.10 113.62 103.60 2kjb n SER 77 Ca -0.06 -0.52 -0.08 0.00 -0.26 0.00 0.00 58.87 57.96 2kjb n SER 77 Cb 0.20 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 64.05 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 -2.83 0.55 -0.23 4.33 -1.94 -1.26 -4.48 119.30 113.43 2kjb s MET 78 Ca 0.00 -1.03 -0.03 0.00 -1.71 0.00 0.00 55.69 52.92 2kjb s MET 78 Cb 0.00 0.19 0.11 0.00 2.01 0.00 0.00 34.83 37.14 2kjb s MET 78 CO 0.00 -0.10 0.26 0.42 -0.01 0.00 0.00 175.02 175.59 2kjb s ILE 79 N -3.24 -0.38 0.13 2.53 1.01 -1.17 -4.34 121.20 115.73 2kjb s ILE 79 Ca 0.01 -0.21 0.06 0.00 0.00 0.00 0.00 60.65 60.50 2kjb s ILE 79 Cb 0.03 -0.78 -0.04 0.00 0.01 0.00 0.00 42.46 41.68 2kjb s ILE 79 CO -0.08 -0.27 0.02 -0.72 0.00 0.00 0.00 174.94 173.90 2kjb s TYR 80 N 2.36 2.97 0.17 3.97 1.13 -1.26 -3.49 117.35 123.21 2kjb s TYR 80 Ca 0.08 -0.06 -0.23 0.00 -1.41 0.00 0.00 57.07 55.45 2kjb s TYR 80 Cb -0.15 -1.48 0.07 0.00 -1.10 0.00 0.00 41.96 39.29 2kjb s TYR 80 CO -0.18 0.50 0.99 -1.12 -2.51 0.00 0.00 175.55 173.23 2kjb s SER 81 N -2.65 -0.09 0.86 -0.18 0.01 -1.10 -4.88 113.70 105.68 2kjb s SER 81 Ca 0.27 -0.55 -0.03 0.00 1.31 0.00 0.00 55.95 56.95 2kjb s SER 81 Cb -0.11 0.50 0.05 0.00 0.21 0.00 0.00 66.02 66.68 2kjb s SER 81 CO 0.19 -0.97 0.31 0.18 0.41 0.00 0.00 173.24 173.36 2kjb n LEU 82 N -0.57 0.00 0.01 2.44 4.32 -1.26 -2.73 117.00 119.21 2kjb n LEU 82 Ca -0.05 -0.40 0.00 0.00 -0.02 0.00 0.00 56.01 55.54 2kjb n LEU 82 Cb 0.60 -0.23 0.00 0.00 -1.62 0.00 0.00 43.42 42.17 2kjb n LEU 82 CO 0.17 -0.71 0.00 0.47 -1.22 0.00 0.00 177.39 176.11 2kjb n ASP 83 N -3.15 -0.18 -4.56 -1.43 9.92 -1.26 -4.86 116.55 111.03 2kjb n ASP 83 Ca 0.04 0.04 -0.38 0.00 -0.53 0.00 0.00 54.79 53.96 2kjb n ASP 83 Cb 0.14 0.64 -0.03 0.00 -0.64 0.00 0.00 41.12 41.23 2kjb n ASP 83 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 2kjb s ASP 84 N -2.05 4.76 0.00 -2.24 2.15 -1.26 -4.77 116.67 113.26 2kjb s ASP 84 Ca 0.00 1.24 0.12 0.00 0.43 0.00 0.00 52.55 54.34 2kjb s ASP 84 Cb 0.00 -2.51 0.72 0.00 -0.30 0.00 0.00 42.92 40.84 2kjb s ASP 84 CO 0.00 -2.60 1.22 2.30 -0.17 0.00 0.00 175.17 175.92 2kjb n ILE 85 N 7.88 0.00 -0.02 4.11 -5.35 -1.26 -3.11 119.36 121.61 2kjb n ILE 85 Ca 0.34 0.00 -0.18 0.00 -0.27 0.00 0.00 62.75 62.64 2kjb n ILE 85 Cb 0.52 -0.46 -0.14 0.00 -1.74 0.00 0.00 39.64 37.82 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 0.00 0.26 0.19 4.28 3.86 -2.00 -3.25 115.15 118.49 2kjb h HIS 86 Ca 0.00 -0.19 -0.32 0.00 -1.16 0.00 0.00 60.37 58.70 2kjb h HIS 86 Cb 0.00 -0.01 0.03 0.00 1.06 0.00 0.00 27.41 28.49 2kjb h HIS 86 CO 0.00 1.20 -1.37 -0.24 0.86 0.00 0.00 177.93 178.38 2kjb h VAL 87 N -0.69 1.30 -0.30 2.45 3.04 -1.96 -2.93 116.25 117.17 2kjb h VAL 87 Ca -0.10 -2.64 0.06 0.00 -1.01 0.00 0.00 66.70 63.01 2kjb h VAL 87 Cb 1.34 2.89 -0.06 0.00 -2.01 0.00 0.00 31.29 33.45 2kjb h VAL 87 CO 0.06 0.79 -0.12 0.00 -1.01 0.00 0.00 177.57 177.29 2kjb h ALA 88 N 0.25 0.14 -0.53 3.17 0.00 -1.72 -2.06 119.26 118.52 2kjb h ALA 88 Ca -0.22 0.11 -0.12 0.00 0.00 0.00 0.00 54.91 54.69 2kjb h ALA 88 Cb 2.05 0.30 -0.02 0.00 0.00 0.00 0.00 17.79 20.13 2kjb h ALA 88 CO 0.26 -0.51 -0.12 1.15 0.00 0.00 0.00 179.25 180.03 2kjb h THR 89 N -0.06 1.27 -1.34 0.00 2.02 -1.67 -2.82 112.91 110.31 2kjb h THR 89 Ca 0.15 -1.28 0.39 0.00 0.77 0.00 0.00 66.41 66.44 2kjb h THR 89 Cb 0.29 1.00 -0.07 0.00 -1.74 0.00 0.00 68.15 67.63 2kjb h THR 89 CO -0.34 0.45 0.94 -0.03 0.37 0.00 0.00 175.52 176.90 2kjb h MET 90 N 0.88 0.07 0.12 6.66 4.05 -1.18 0.60 114.93 126.14 2kjb h MET 90 Ca 0.13 -0.00 -0.01 0.00 -0.28 0.00 0.00 59.70 59.54 2kjb h MET 90 Cb 0.69 -0.02 0.00 0.00 -0.80 0.00 0.00 31.60 31.48 2kjb h MET 90 CO 0.05 0.05 -0.06 1.25 0.23 0.00 0.00 176.91 178.43 2kjb h LEU 91 N 0.07 -0.14 -1.32 3.39 7.12 -1.29 -3.09 115.31 120.06 2kjb h LEU 91 Ca 0.68 0.00 0.24 0.00 0.13 0.00 0.00 57.88 58.93 2kjb h LEU 91 Cb 2.49 0.04 -0.09 0.00 -0.53 0.00 0.00 40.66 42.56 2kjb h LEU 91 CO -0.11 0.19 0.64 0.11 -0.13 0.00 0.00 178.44 179.14 2kjb h LYS 92 N -0.75 0.46 0.00 1.25 1.57 -1.21 1.25 116.57 119.15 2kjb h LYS 92 Ca -0.02 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.72 2kjb h LYS 92 Cb 0.13 -0.10 -0.00 0.00 0.08 0.00 0.00 32.23 32.33 2kjb h LYS 92 CO 0.03 0.31 -0.06 0.37 -0.57 0.00 0.00 179.45 179.53 2kjb h GLN 93 N 0.48 0.00 0.00 3.15 4.15 0.06 -0.83 115.11 122.12 2kjb h GLN 93 Ca 0.56 0.00 -0.07 0.00 0.77 0.00 0.00 58.65 59.92 2kjb h GLN 93 Cb 1.30 0.00 0.01 0.00 0.21 0.00 0.00 27.48 28.99 2kjb h GLN 93 CO -0.29 0.06 -0.26 0.00 -1.93 0.00 0.00 178.83 176.40 2kjb h ALA 94 N 1.94 0.03 0.00 3.38 0.00 0.17 -3.08 119.26 121.70 2kjb h ALA 94 Ca -0.00 -0.48 0.00 0.00 0.00 0.00 0.00 54.91 54.43 2kjb h ALA 94 Cb 0.24 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.05 2kjb h ALA 94 CO 0.01 0.10 0.00 -0.89 0.00 0.00 0.00 179.25 178.46 2kjb n ILE 95 N -4.49 0.37 -0.01 0.00 5.41 -0.97 -3.12 119.36 116.54 2kjb n ILE 95 Ca -0.10 0.09 -0.18 0.00 1.00 0.00 0.00 62.75 63.56 2kjb n ILE 95 Cb 0.51 -0.74 -0.14 0.00 -0.71 0.00 0.00 39.64 38.57 2kjb n ILE 95 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 176.55 177.00 2kjb h HIS 96 N 0.00 0.28 -0.75 1.39 3.86 -1.11 -3.35 115.15 115.48 2kjb h HIS 96 Ca 0.00 -0.21 0.13 0.00 -1.16 0.00 0.00 60.37 59.14 2kjb h HIS 96 Cb 0.22 -0.01 -0.14 0.00 1.06 0.00 0.00 27.41 28.55 2kjb h HIS 96 CO 0.00 1.25 -0.30 1.25 0.86 0.00 0.00 177.93 180.99 2kjb h HIS 97 N -0.65 -0.81 -5.55 2.45 -0.00 -1.48 -3.45 115.15 105.67 2kjb h HIS 97 Ca -0.13 0.08 -0.41 0.00 -0.00 0.00 0.00 60.37 59.90 2kjb h HIS 97 Cb 1.40 0.47 0.08 0.00 -0.00 0.00 0.00 27.41 29.35 2kjb h HIS 97 CO 0.21 -0.38 -0.67 0.00 -0.00 0.00 0.00 177.93 177.09 2kjb n ALA 98 N -3.27 -1.21 -0.94 5.26 0.00 -1.26 -4.69 120.51 114.41 2kjb n ALA 98 Ca 0.08 0.33 0.11 0.00 0.00 0.00 0.00 53.44 53.96 2kjb n ALA 98 Cb 0.38 -4.83 -0.03 0.00 0.00 0.00 0.00 19.45 14.97 2kjb n ALA 98 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 2kjb n ASN 99 N -2.83 -4.90 -4.82 0.00 4.13 -1.26 -4.74 115.26 100.84 2kjb n ASN 99 Ca -0.02 0.47 -0.33 0.00 1.68 0.00 0.00 54.58 56.38 2kjb n ASN 99 Cb 0.57 -3.03 -0.06 0.00 -1.54 0.00 0.00 39.78 35.72 2kjb n ASN 99 CO 0.00 0.00 0.00 -1.38 0.28 0.00 0.00 177.26 176.16 2kjb s HIS 100 N -2.49 3.28 0.26 3.10 -3.43 -1.26 -4.97 115.29 109.77 2kjb s HIS 100 Ca 0.00 1.59 -0.22 0.00 -0.80 0.00 0.00 55.06 55.62 2kjb s HIS 100 Cb 0.00 -2.88 -0.15 0.00 -1.43 0.00 0.00 32.58 28.13 2kjb s HIS 100 CO 0.00 -0.26 0.30 -2.30 -2.00 0.00 0.00 174.74 170.48 2kjb n PRO 101 N -0.82 0.00 -1.73 -0.38 -0.02 -1.26 -4.72 135.00 126.06 2kjb n PRO 101 Ca 0.07 0.00 -0.43 0.00 -2.02 0.00 0.00 63.50 61.12 2kjb n PRO 101 Cb 0.54 -0.89 -0.03 0.00 -0.02 0.00 0.00 33.50 33.10 2kjb n PRO 101 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2kjb s LYS 102 N -0.89 3.21 0.00 -0.52 2.20 -1.26 -5.28 119.74 117.20 2kjb s LYS 102 Ca 0.55 1.85 0.00 0.00 -0.36 0.00 0.00 55.97 58.01 2kjb s LYS 102 Cb -0.72 -4.31 0.00 0.00 -1.51 0.00 0.00 37.83 31.29 2kjb s LYS 102 CO 0.52 -2.01 0.22 0.39 -0.36 0.00 0.00 175.35 174.12