#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 -0.22 5.53 -1.04 -1.26 -4.86 114.28 112.43 2kjb n THR 10 Ca 0.00 0.00 0.02 0.00 -2.04 0.00 0.00 64.05 62.03 2kjb n THR 10 Cb 0.00 0.00 0.14 0.00 -1.82 0.00 0.00 70.33 68.65 2kjb n THR 10 CO 0.00 0.00 0.00 0.44 -0.64 0.00 0.00 175.07 174.87 2kjb h ASP 11 N 0.00 0.22 0.03 8.00 5.19 -2.07 -0.48 116.42 127.31 2kjb h ASP 11 Ca 0.00 0.09 -0.00 0.00 -0.62 0.00 0.00 57.03 56.50 2kjb h ASP 11 Cb 0.00 0.08 0.00 0.00 0.18 0.00 0.00 39.33 39.59 2kjb h ASP 11 CO 0.00 0.11 -0.02 0.71 -3.12 0.00 0.00 179.24 176.93 2kjb h THR 12 N 0.41 1.38 -0.71 0.35 1.35 -2.01 -3.28 112.91 110.40 2kjb h THR 12 Ca 0.35 -1.45 0.13 0.00 -0.55 0.00 0.00 66.41 64.89 2kjb h THR 12 Cb 0.48 2.33 -0.13 0.00 -1.73 0.00 0.00 68.15 69.09 2kjb h THR 12 CO -0.35 0.36 -0.27 0.25 -0.25 0.00 0.00 175.52 175.26 2kjb h LEU 13 N -0.70 -0.95 -0.90 3.87 5.85 -1.80 0.37 115.31 121.06 2kjb h LEU 13 Ca -0.00 0.23 0.23 0.00 0.84 0.00 0.00 57.88 59.18 2kjb h LEU 13 Cb 0.63 0.54 -0.13 0.00 0.37 0.00 0.00 40.66 42.06 2kjb h LEU 13 CO 0.01 -0.28 0.38 -0.08 -0.34 0.00 0.00 178.44 178.14 2kjb h GLU 14 N -0.07 0.36 -0.21 1.25 4.81 -1.17 0.51 114.58 120.06 2kjb h GLU 14 Ca 0.31 -0.02 -0.06 0.00 -0.13 0.00 0.00 59.36 59.46 2kjb h GLU 14 Cb 0.56 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.84 2kjb h GLU 14 CO -0.76 0.24 -0.12 0.00 -0.73 0.00 0.00 179.01 177.64 2kjb h ARG 15 N 0.37 0.33 0.00 1.92 3.08 -0.33 -1.72 114.38 118.03 2kjb h ARG 15 Ca 0.57 -0.08 -0.00 0.00 0.07 0.00 0.00 59.98 60.54 2kjb h ARG 15 Cb 1.11 -0.04 -0.00 0.00 0.08 0.00 0.00 29.97 31.12 2kjb h ARG 15 CO -0.55 0.46 -0.02 0.28 -1.07 0.00 0.00 179.97 179.07 2kjb h VAL 16 N 0.32 0.31 0.02 2.04 2.07 0.54 0.14 116.25 121.69 2kjb h VAL 16 Ca 0.06 -0.09 -0.22 0.00 0.82 0.00 0.00 66.70 67.27 2kjb h VAL 16 Cb 0.41 1.07 -0.02 0.00 -1.52 0.00 0.00 31.29 31.22 2kjb h VAL 16 CO 0.02 0.02 -1.04 0.71 0.02 0.00 0.00 177.57 177.30 2kjb h THR 17 N 0.00 1.67 -0.07 2.57 1.35 -1.15 -3.19 112.91 114.09 2kjb h THR 17 Ca -0.00 -3.34 -0.01 0.00 -0.55 0.00 0.00 66.41 62.51 2kjb h THR 17 Cb 0.07 2.85 -0.00 0.00 -1.73 0.00 0.00 68.15 69.33 2kjb h THR 17 CO 0.00 0.96 -0.02 -0.08 -0.25 0.00 0.00 175.52 176.13 2kjb h GLU 18 N 0.01 0.09 -0.01 4.72 4.57 -0.91 0.60 114.58 123.66 2kjb h GLU 18 Ca -0.03 -0.01 -0.01 0.00 -1.18 0.00 0.00 59.36 58.13 2kjb h GLU 18 Cb 1.79 -0.02 0.00 0.00 -0.16 0.00 0.00 28.75 30.36 2kjb h GLU 18 CO 0.14 0.12 -0.02 0.82 -1.18 0.00 0.00 179.01 178.89 2kjb h ILE 19 N 0.09 1.46 -0.23 2.32 2.04 -1.52 -2.86 117.51 118.80 2kjb h ILE 19 Ca 0.02 -1.38 -0.20 0.00 1.00 0.00 0.00 64.86 64.31 2kjb h ILE 19 Cb 0.10 2.36 0.00 0.00 -0.74 0.00 0.00 36.82 38.54 2kjb h ILE 19 CO 0.00 0.36 -0.63 -0.26 0.00 0.00 0.00 178.15 177.62 2kjb h PHE 20 N -0.53 1.04 0.00 1.37 0.04 -1.49 -2.76 116.94 114.61 2kjb h PHE 20 Ca 0.00 -0.40 0.00 0.00 2.80 0.00 0.00 57.97 60.37 2kjb h PHE 20 Cb 0.60 -0.18 0.00 0.00 2.20 0.00 0.00 35.95 38.57 2kjb h PHE 20 CO 0.13 1.22 0.00 1.63 -0.60 0.00 0.00 178.31 180.69 2kjb n LYS 21 N -3.97 0.08 -0.02 1.51 5.02 0.21 -2.60 118.16 118.38 2kjb n LYS 21 Ca -0.05 0.25 -0.13 0.00 -2.02 0.00 0.00 58.31 56.36 2kjb n LYS 21 Cb 0.67 -1.50 -0.10 0.00 -0.02 0.00 0.00 35.03 34.08 2kjb n LYS 21 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2kjb h ALA 22 N 2.42 0.03 -2.20 7.82 0.00 -1.24 -3.45 119.26 122.64 2kjb h ALA 22 Ca 0.00 -0.28 -0.52 0.00 0.00 0.00 0.00 54.91 54.12 2kjb h ALA 22 Cb 0.13 -0.01 0.21 0.00 0.00 0.00 0.00 17.79 18.12 2kjb h ALA 22 CO 0.00 -0.18 -0.14 1.28 0.00 0.00 0.00 179.25 180.21 2kjb n LEU 23 N -4.79 1.46 0.00 0.00 4.32 -1.07 -4.96 117.00 111.96 2kjb n LEU 23 Ca -0.08 0.32 0.00 0.00 -0.02 0.00 0.00 56.01 56.23 2kjb n LEU 23 Cb 0.29 -1.34 0.00 0.00 -1.62 0.00 0.00 43.42 40.74 2kjb n LEU 23 CO 0.34 -2.82 0.00 0.61 -1.22 0.00 0.00 177.39 174.31 2kjb n GLY 24 N 0.84 3.62 3.27 -0.72 0.00 -1.26 -5.07 105.19 105.88 2kjb n GLY 24 Ca 0.09 -0.77 -0.33 0.00 0.00 0.00 0.00 46.02 45.00 2kjb n GLY 24 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kjb n ASP 25 N 0.00 -2.61 -0.21 1.61 8.00 -1.26 -4.65 116.55 117.42 2kjb n ASP 25 Ca 0.00 0.05 0.02 0.00 0.71 0.00 0.00 54.79 55.58 2kjb n ASP 25 Cb 0.00 -0.98 0.13 0.00 -0.02 0.00 0.00 41.12 40.25 2kjb n ASP 25 CO 0.00 0.00 0.00 1.88 -0.39 0.00 0.00 177.20 178.69 2kjb h TYR 26 N -1.73 0.20 -0.43 1.24 0.05 -2.01 0.30 116.97 114.60 2kjb h TYR 26 Ca -0.48 0.04 0.13 0.00 0.05 0.00 0.00 58.73 58.46 2kjb h TYR 26 Cb 1.34 0.01 -0.02 0.00 1.01 0.00 0.00 36.73 39.07 2kjb h TYR 26 CO 0.22 -0.06 0.32 -0.97 -1.05 0.00 0.00 178.16 176.63 2kjb h ASN 27 N 0.25 0.00 0.61 3.88 -1.24 -1.98 0.43 115.58 117.53 2kjb h ASN 27 Ca 0.35 0.00 -0.03 0.00 0.71 0.00 0.00 56.30 57.33 2kjb h ASN 27 Cb 0.54 0.00 0.01 0.00 0.73 0.00 0.00 38.32 39.60 2kjb h ASN 27 CO -0.45 0.00 -0.29 -0.09 -1.29 0.00 0.00 177.43 175.31 2kjb h ARG 28 N 0.00 -0.79 0.07 6.67 9.65 -0.66 -3.16 114.38 126.16 2kjb h ARG 28 Ca 0.20 0.05 -0.25 0.00 -1.10 0.00 0.00 59.98 58.89 2kjb h ARG 28 Cb 0.85 0.18 0.01 0.00 -1.39 0.00 0.00 29.97 29.62 2kjb h ARG 28 CO -0.00 -0.51 -1.10 0.97 2.80 0.00 0.00 179.97 182.13 2kjb h ILE 29 N -0.87 1.43 -0.98 1.20 2.10 -1.38 -3.31 117.51 115.70 2kjb h ILE 29 Ca -0.08 -2.71 0.33 0.00 1.08 0.00 0.00 64.86 63.47 2kjb h ILE 29 Cb 0.65 2.67 -0.17 0.00 -1.09 0.00 0.00 36.82 38.88 2kjb h ILE 29 CO 0.14 0.80 0.32 -0.09 -1.08 0.00 0.00 178.15 178.24 2kjb h ARG 30 N 0.16 0.08 -0.02 2.19 2.43 -0.18 0.45 114.38 119.49 2kjb h ARG 30 Ca -0.11 -0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.06 2kjb h ARG 30 Cb 1.78 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 31.30 2kjb h ARG 30 CO 0.19 0.05 -0.04 0.82 -1.51 0.00 0.00 179.97 179.48 2kjb h ILE 31 N 0.08 0.89 -0.94 1.20 1.08 -1.63 -2.46 117.51 115.72 2kjb h ILE 31 Ca 0.70 0.00 0.21 0.00 -0.39 0.00 0.00 64.86 65.39 2kjb h ILE 31 Cb 1.65 0.89 -0.12 0.00 -3.07 0.00 0.00 36.82 36.17 2kjb h ILE 31 CO -0.78 0.00 0.50 -0.03 -0.69 0.00 0.00 178.15 177.15 2kjb h MET 32 N -0.06 0.53 -0.73 2.37 4.05 -0.27 0.14 114.93 120.95 2kjb h MET 32 Ca 0.02 -0.03 0.06 0.00 -0.28 0.00 0.00 59.70 59.47 2kjb h MET 32 Cb 0.10 -0.12 -0.06 0.00 -0.80 0.00 0.00 31.60 30.72 2kjb h MET 32 CO -0.06 0.35 0.43 0.93 0.23 0.00 0.00 176.91 178.79 2kjb h GLU 33 N 0.55 0.77 -0.11 0.39 4.39 -1.09 0.62 114.58 120.09 2kjb h GLU 33 Ca 0.58 -0.05 -0.21 0.00 0.34 0.00 0.00 59.36 60.03 2kjb h GLU 33 Cb 1.04 -0.17 0.01 0.00 -0.10 0.00 0.00 28.75 29.53 2kjb h GLU 33 CO -0.47 0.51 -0.74 1.25 -1.16 0.00 0.00 179.01 178.40 2kjb h LEU 34 N 0.79 0.84 -0.40 1.33 7.12 -0.77 -3.22 115.31 121.00 2kjb h LEU 34 Ca 0.32 -0.66 -0.00 0.00 0.13 0.00 0.00 57.88 57.67 2kjb h LEU 34 Cb 0.17 -0.25 -0.02 0.00 -0.53 0.00 0.00 40.66 40.03 2kjb h LEU 34 CO -0.17 1.37 0.23 0.25 -0.13 0.00 0.00 178.44 179.99 2kjb h LEU 35 N 0.38 0.50 -1.27 2.25 6.46 -0.41 -0.80 115.31 122.41 2kjb h LEU 35 Ca -0.06 -0.07 0.13 0.00 -0.12 0.00 0.00 57.88 57.76 2kjb h LEU 35 Cb 1.38 -0.13 -0.02 0.00 -0.73 0.00 0.00 40.66 41.17 2kjb h LEU 35 CO 0.15 0.42 0.80 0.28 -0.62 0.00 0.00 178.44 179.47 2kjb h SER 36 N 0.53 0.00 -3.97 1.25 0.02 0.23 -3.03 113.55 108.58 2kjb h SER 36 Ca 0.14 0.00 -0.72 0.00 -0.84 0.00 0.00 61.79 60.37 2kjb h SER 36 Cb 0.03 0.00 -0.33 0.00 0.14 0.00 0.00 62.40 62.24 2kjb h SER 36 CO -0.03 0.00 -0.18 -0.69 -1.14 0.00 0.00 176.83 174.79 2kjb s VAL 37 N -4.33 4.36 0.54 2.27 1.01 -0.31 -5.01 120.40 118.94 2kjb s VAL 37 Ca -0.03 -2.99 0.00 0.00 0.00 0.00 0.00 61.98 58.97 2kjb s VAL 37 Cb 0.11 -3.76 0.00 0.00 0.00 0.00 0.00 36.38 32.72 2kjb s VAL 37 CO 0.36 -0.96 0.00 -0.24 0.00 0.00 0.00 175.10 174.26 2kjb n SER 38 N 3.41 -7.29 -4.96 3.32 2.88 -1.14 -4.95 113.62 104.89 2kjb n SER 38 Ca 0.12 1.51 -0.21 0.00 -1.33 0.00 0.00 58.87 58.96 2kjb n SER 38 Cb 0.40 -4.71 0.04 0.00 -0.75 0.00 0.00 64.21 59.19 2kjb n SER 38 CO 0.00 0.00 0.00 -1.61 -1.23 0.00 0.00 175.04 172.20 2kjb s GLU 39 N -4.89 2.49 0.24 -1.46 8.01 -1.26 -4.53 118.70 117.30 2kjb s GLU 39 Ca 0.00 -0.82 -0.13 0.00 0.01 0.00 0.00 54.97 54.03 2kjb s GLU 39 Cb 0.00 -2.48 0.05 0.00 -4.31 0.00 0.00 34.13 27.39 2kjb s GLU 39 CO 0.00 -0.76 0.65 0.00 0.01 0.00 0.00 175.26 175.16 2kjb n ALA 40 N -2.37 -1.55 -0.63 5.21 0.00 -1.26 -5.13 120.51 114.78 2kjb n ALA 40 Ca 0.09 -0.89 -0.31 0.00 0.00 0.00 0.00 53.44 52.33 2kjb n ALA 40 Cb 0.60 0.65 0.19 0.00 0.00 0.00 0.00 19.45 20.88 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 -2.63 2.48 0.15 0.00 0.15 -1.26 -4.78 113.70 107.80 2kjb s SER 41 Ca 0.14 2.10 0.05 0.00 0.70 0.00 0.00 55.95 58.94 2kjb s SER 41 Cb -0.03 -2.53 -0.07 0.00 -1.71 0.00 0.00 66.02 61.68 2kjb s SER 41 CO 0.07 -3.37 1.35 0.58 1.20 0.00 0.00 173.24 173.07 2kjb h VAL 42 N -2.05 1.59 0.00 4.45 2.07 -2.01 -3.33 116.25 116.97 2kjb h VAL 42 Ca -0.46 -2.96 -0.09 0.00 0.82 0.00 0.00 66.70 64.01 2kjb h VAL 42 Cb 1.28 2.64 -0.01 0.00 -1.52 0.00 0.00 31.29 33.68 2kjb h VAL 42 CO 0.42 0.85 -0.58 1.23 0.02 0.00 0.00 177.57 179.51 2kjb h GLY 43 N 2.36 0.00 -0.98 2.17 0.00 -1.99 -3.38 103.07 101.24 2kjb h GLY 43 Ca -0.03 0.00 0.16 0.00 0.00 0.00 0.00 47.33 47.46 2kjb h GLY 43 CO 0.13 0.00 -0.37 0.45 0.00 0.00 0.00 176.54 176.75 2kjb h HIS 44 N -1.00 -1.03 -0.81 5.60 -0.00 -1.96 1.25 115.15 117.19 2kjb h HIS 44 Ca -0.14 0.10 0.23 0.00 -0.00 0.00 0.00 60.37 60.57 2kjb h HIS 44 Cb 0.89 0.60 -0.03 0.00 -0.00 0.00 0.00 27.41 28.86 2kjb h HIS 44 CO 0.08 -0.41 0.60 0.82 -0.00 0.00 0.00 177.93 179.02 2kjb h ILE 45 N -0.00 0.55 0.00 2.45 2.04 -1.76 -0.47 117.51 120.31 2kjb h ILE 45 Ca 0.36 0.00 0.00 0.00 1.00 0.00 0.00 64.86 66.22 2kjb h ILE 45 Cb 0.61 0.58 0.00 0.00 -0.74 0.00 0.00 36.82 37.27 2kjb h ILE 45 CO -0.99 0.00 0.00 -0.24 0.00 0.00 0.00 178.15 176.92 2kjb n SER 46 N -4.22 0.00 -0.11 1.72 2.88 0.43 -2.79 113.62 111.53 2kjb n SER 46 Ca 0.16 0.66 -0.05 0.00 -1.33 0.00 0.00 58.87 58.32 2kjb n SER 46 Cb 0.90 -0.41 0.01 0.00 -0.75 0.00 0.00 64.21 63.95 2kjb n SER 46 CO 0.00 0.00 0.00 0.45 -1.23 0.00 0.00 175.04 174.26 2kjb h HIS 47 N 0.00 -0.20 -0.29 0.66 3.86 -1.33 0.42 115.15 118.28 2kjb h HIS 47 Ca 0.00 0.03 0.05 0.00 -1.16 0.00 0.00 60.37 59.29 2kjb h HIS 47 Cb 0.00 0.15 -0.08 0.00 1.06 0.00 0.00 27.41 28.54 2kjb h HIS 47 CO 0.09 -0.16 -0.48 1.96 0.86 0.00 0.00 177.93 180.20 2kjb h GLN 48 N 0.00 -0.42 -0.31 2.45 4.20 -1.24 0.21 115.11 120.00 2kjb h GLN 48 Ca 0.18 0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.92 2kjb h GLN 48 Cb 0.27 0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.15 2kjb h GLN 48 CO -0.39 -0.28 0.00 1.28 -0.67 0.00 0.00 178.83 178.77 2kjb n LEU 49 N -5.42 0.31 -3.04 1.46 4.32 -1.04 -4.89 117.00 108.70 2kjb n LEU 49 Ca -0.03 -0.15 -0.04 0.00 -0.02 0.00 0.00 56.01 55.76 2kjb n LEU 49 Cb 0.36 -0.15 0.02 0.00 -1.62 0.00 0.00 43.42 42.02 2kjb n LEU 49 CO 0.06 0.08 0.24 0.59 -1.22 0.00 0.00 177.39 177.14 2kjb n ASN 50 N -0.34 -7.22 -4.08 -1.43 3.02 0.73 -5.05 115.26 100.90 2kjb n ASN 50 Ca 0.00 -0.25 -0.15 0.00 -0.03 0.00 0.00 54.58 54.15 2kjb n ASN 50 Cb 0.08 -5.09 -0.12 0.00 -0.61 0.00 0.00 39.78 34.04 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 -4.32 2.24 -0.20 3.41 1.43 0.07 -5.00 118.68 116.31 2kjb s LEU 51 Ca 0.13 -0.53 -0.29 0.00 -1.03 0.00 0.00 54.13 52.41 2kjb s LEU 51 Cb -0.02 -0.27 0.00 0.00 0.03 0.00 0.00 46.19 45.94 2kjb s LEU 51 CO 0.71 -0.14 1.06 -0.55 0.23 0.00 0.00 176.35 177.65 2kjb s SER 52 N -1.49 7.11 0.00 2.29 0.15 -1.26 -4.03 113.70 116.46 2kjb s SER 52 Ca -0.07 1.43 0.05 0.00 0.70 0.00 0.00 55.95 58.07 2kjb s SER 52 Cb -0.09 -2.54 0.31 0.00 -1.71 0.00 0.00 66.02 61.98 2kjb s SER 52 CO 0.01 -0.65 0.89 0.00 1.20 0.00 0.00 173.24 174.70 2kjb n GLN 53 N 6.15 0.13 0.17 5.44 3.00 -1.26 -1.40 117.38 129.61 2kjb n GLN 53 Ca 0.12 0.10 0.11 0.00 -0.01 0.00 0.00 57.00 57.32 2kjb n GLN 53 Cb 0.46 -1.50 0.09 0.00 0.00 0.00 0.00 30.24 29.30 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 0.00 1.08 0.87 -2.04 -3.36 113.55 110.09 2kjb h SER 54 Ca 0.00 0.00 -0.29 0.00 -1.23 0.00 0.00 61.79 60.27 2kjb h SER 54 Cb 0.02 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 61.93 2kjb h SER 54 CO 0.00 0.04 -2.09 0.59 -0.53 0.00 0.00 176.83 174.84 2kjb n ASN 55 N -2.95 1.34 -0.09 6.23 4.13 -0.49 -4.65 115.26 118.78 2kjb n ASN 55 Ca 0.02 -0.02 -0.10 0.00 1.68 0.00 0.00 54.58 56.16 2kjb n ASN 55 Cb 0.56 0.69 -0.04 0.00 -1.54 0.00 0.00 39.78 39.44 2kjb n ASN 55 CO 0.00 0.00 0.00 1.62 0.28 0.00 0.00 177.26 179.16 2kjb h VAL 56 N 0.00 0.15 -0.98 2.41 3.04 -1.68 -2.29 116.25 116.90 2kjb h VAL 56 Ca -0.43 0.00 0.11 0.00 -1.01 0.00 0.00 66.70 65.37 2kjb h VAL 56 Cb 1.93 0.15 -0.13 0.00 -2.01 0.00 0.00 31.29 31.22 2kjb h VAL 56 CO 0.01 0.00 -0.50 -1.54 -1.01 0.00 0.00 177.57 174.52 2kjb n SER 57 N -5.42 -0.88 0.24 3.17 3.41 -1.26 0.19 113.62 113.06 2kjb n SER 57 Ca -0.01 1.74 0.13 0.00 -0.26 0.00 0.00 58.87 60.47 2kjb n SER 57 Cb 0.35 -0.29 0.76 0.00 -0.26 0.00 0.00 64.21 64.77 2kjb n SER 57 CO 0.00 0.00 0.00 -0.74 -0.16 0.00 0.00 175.04 174.14 2kjb h HIS 58 N 0.00 0.00 0.24 7.33 6.17 -1.72 -2.06 115.15 125.11 2kjb h HIS 58 Ca 0.23 0.00 -0.01 0.00 0.71 0.00 0.00 60.37 61.30 2kjb h HIS 58 Cb 0.48 0.00 0.00 0.00 2.52 0.00 0.00 27.41 30.41 2kjb h HIS 58 CO -0.95 0.00 -0.12 0.37 0.71 0.00 0.00 177.93 177.94 2kjb h GLN 59 N 0.00 -0.31 -0.84 5.26 -0.00 0.26 -3.07 115.11 116.41 2kjb h GLN 59 Ca 0.04 0.02 0.06 0.00 -0.00 0.00 0.00 58.65 58.77 2kjb h GLN 59 Cb 0.18 0.07 -0.06 0.00 0.00 0.00 0.00 27.48 27.67 2kjb h GLN 59 CO -0.00 -0.21 0.52 -0.07 0.00 0.00 0.00 178.83 179.07 2kjb h LEU 60 N -0.36 0.82 -0.77 -2.39 3.38 -1.37 -2.86 115.31 111.77 2kjb h LEU 60 Ca -0.03 0.02 0.11 0.00 0.09 0.00 0.00 57.88 58.07 2kjb h LEU 60 Cb 0.25 -0.16 -0.13 0.00 0.09 0.00 0.00 40.66 40.71 2kjb h LEU 60 CO 0.05 0.53 -0.42 0.50 0.09 0.00 0.00 178.44 179.19 2kjb h LYS 61 N 0.96 -0.11 0.24 1.13 3.64 -1.41 0.33 116.57 121.34 2kjb h LYS 61 Ca 0.37 0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.75 2kjb h LYS 61 Cb 0.16 0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 31.99 2kjb h LYS 61 CO -0.17 -0.07 -0.30 1.25 -2.27 0.00 0.00 179.45 177.89 2kjb h LEU 62 N -0.12 -0.84 -0.38 5.20 6.46 -1.40 -0.45 115.31 123.78 2kjb h LEU 62 Ca 0.24 0.07 0.06 0.00 -0.12 0.00 0.00 57.88 58.14 2kjb h LEU 62 Cb 0.55 0.29 -0.09 0.00 -0.73 0.00 0.00 40.66 40.68 2kjb h LEU 62 CO -0.81 -0.37 -0.45 -0.07 -0.62 0.00 0.00 178.44 176.11 2kjb h LEU 63 N -0.55 -1.50 -2.08 2.25 4.07 -1.37 0.21 115.31 116.34 2kjb h LEU 63 Ca -0.03 0.22 0.10 0.00 0.08 0.00 0.00 57.88 58.25 2kjb h LEU 63 Cb 0.49 0.64 -0.01 0.00 1.08 0.00 0.00 40.66 42.86 2kjb h LEU 63 CO -0.07 -0.38 0.31 0.50 -1.08 0.00 0.00 178.44 177.72 2kjb h LYS 64 N -0.36 0.00 0.01 1.13 3.64 -0.25 -2.47 116.57 118.27 2kjb h LYS 64 Ca 0.12 0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 59.41 2kjb h LYS 64 Cb 0.59 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 32.42 2kjb h LYS 64 CO -0.56 0.00 -0.35 0.66 -2.27 0.00 0.00 179.45 176.92 2kjb h SER 65 N 0.00 0.28 0.00 4.20 4.64 0.11 -3.27 113.55 119.52 2kjb h SER 65 Ca 0.16 -0.81 0.00 0.00 -0.47 0.00 0.00 61.79 60.67 2kjb h SER 65 Cb 0.79 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 62.79 2kjb h SER 65 CO -0.00 1.06 0.00 1.33 -0.87 0.00 0.00 176.83 178.35 2kjb n VAL 66 N -4.42 0.00 -1.24 0.95 0.24 -0.68 -4.76 118.33 108.42 2kjb n VAL 66 Ca -0.10 0.00 -0.08 0.00 -2.04 0.00 0.00 64.34 62.11 2kjb n VAL 66 Cb 0.57 -0.25 -0.04 0.00 -1.47 0.00 0.00 33.84 32.65 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 -0.27 0.00 0.00 6.34 -0.00 -1.23 -4.92 115.22 115.14 2kjb n HIS 67 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 2kjb n HIS 67 Cb 0.04 -1.92 0.00 0.00 -0.12 0.00 0.00 29.99 27.99 2kjb n HIS 67 CO 0.00 0.00 0.00 -0.11 0.46 0.00 0.00 176.34 176.69 2kjb n LEU 68 N -0.94 0.99 -4.75 0.27 0.00 -1.20 -4.90 117.00 106.47 2kjb n LEU 68 Ca -0.08 0.25 -0.40 0.00 0.00 0.00 0.00 56.01 55.78 2kjb n LEU 68 Cb 0.37 -0.30 -0.05 0.00 0.00 0.00 0.00 43.42 43.44 2kjb n LEU 68 CO 0.13 -0.30 0.70 -0.69 0.00 0.00 0.00 177.39 177.23 2kjb s VAL 69 N -0.60 3.96 0.30 1.96 1.01 -1.23 -4.83 120.40 120.97 2kjb s VAL 69 Ca 0.00 1.89 0.08 0.00 0.00 0.00 0.00 61.98 63.95 2kjb s VAL 69 Cb 0.00 -4.20 -0.04 0.00 0.00 0.00 0.00 36.38 32.14 2kjb s VAL 69 CO 0.00 0.42 0.16 -0.75 0.00 0.00 0.00 175.10 174.92 2kjb s LYS 70 N -0.99 2.56 -0.25 2.72 2.20 -1.13 -4.35 119.74 120.50 2kjb s LYS 70 Ca 0.44 -1.35 -0.21 0.00 -0.36 0.00 0.00 55.97 54.49 2kjb s LYS 70 Cb -0.27 -2.33 0.07 0.00 -1.51 0.00 0.00 37.83 33.78 2kjb s LYS 70 CO 0.34 0.22 0.65 0.00 -0.36 0.00 0.00 175.35 176.21 2kjb s ALA 71 N -2.31 -1.66 0.05 3.13 0.00 -1.26 -0.98 121.76 118.72 2kjb s ALA 71 Ca 0.36 1.98 -0.24 0.00 0.00 0.00 0.00 51.96 54.06 2kjb s ALA 71 Cb -0.05 -1.16 -0.06 0.00 0.00 0.00 0.00 23.12 21.85 2kjb s ALA 71 CO 0.23 -0.33 0.72 0.21 0.00 0.00 0.00 175.76 176.60 2kjb s LYS 72 N 0.72 4.45 0.23 0.00 2.20 -1.07 -4.96 119.74 121.30 2kjb s LYS 72 Ca -0.03 0.99 -0.28 0.00 -0.36 0.00 0.00 55.97 56.29 2kjb s LYS 72 Cb -0.05 -3.34 -0.09 0.00 -1.51 0.00 0.00 37.83 32.84 2kjb s LYS 72 CO -0.05 0.35 0.90 1.03 -0.36 0.00 0.00 175.35 177.22 2kjb s ARG 73 N -0.25 4.76 0.08 4.03 0.52 -1.26 -3.24 118.95 123.59 2kjb s ARG 73 Ca 0.36 1.39 0.01 0.00 -0.52 0.00 0.00 55.73 56.97 2kjb s ARG 73 Cb -0.20 -3.24 -0.04 0.00 0.52 0.00 0.00 34.95 31.99 2kjb s ARG 73 CO 0.22 0.52 -0.06 -0.65 0.02 0.00 0.00 175.30 175.35 2kjb s GLN 74 N -1.24 0.75 0.00 3.54 -1.52 -1.22 -5.01 119.66 114.96 2kjb s GLN 74 Ca 0.40 -1.24 0.00 0.00 -1.95 0.00 0.00 55.36 52.57 2kjb s GLN 74 Cb -0.25 -0.13 0.00 0.00 -0.22 0.00 0.00 33.01 32.41 2kjb s GLN 74 CO 0.30 -0.03 0.32 0.41 -0.25 0.00 0.00 175.29 176.04 2kjb n GLY 75 N 0.17 0.75 0.19 3.09 0.00 -1.26 -4.32 105.19 103.80 2kjb n GLY 75 Ca -0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.88 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 0.51 0.00 -0.21 1.61 0.00 -1.26 -5.16 117.38 112.87 2kjb n GLN 76 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.00 2kjb n GLN 76 Cb 0.16 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.40 2kjb n GLN 76 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.06 177.51 2kjb n SER 77 N -0.98 0.00 -3.37 1.69 2.88 -1.26 -5.11 113.62 107.47 2kjb n SER 77 Ca 0.00 -0.73 -0.11 0.00 -1.33 0.00 0.00 58.87 56.70 2kjb n SER 77 Cb 0.00 0.00 -0.09 0.00 -0.75 0.00 0.00 64.21 63.37 2kjb n SER 77 CO 0.00 0.00 0.00 -0.04 -1.23 0.00 0.00 175.04 173.77 2kjb s MET 78 N -1.73 0.33 -0.79 -1.46 -1.94 -1.26 -3.40 119.30 109.05 2kjb s MET 78 Ca 0.00 0.38 -0.25 0.00 -1.71 0.00 0.00 55.69 54.11 2kjb s MET 78 Cb 0.00 -0.59 0.05 0.00 2.01 0.00 0.00 34.83 36.30 2kjb s MET 78 CO 0.00 -0.73 1.23 0.42 -0.01 0.00 0.00 175.02 175.93 2kjb s ILE 79 N 2.50 3.98 0.29 2.53 1.09 -1.20 -4.73 121.20 125.65 2kjb s ILE 79 Ca 0.11 -0.15 -0.29 0.00 -1.10 0.00 0.00 60.65 59.22 2kjb s ILE 79 Cb -0.15 -4.88 -0.10 0.00 -1.06 0.00 0.00 42.46 36.27 2kjb s ILE 79 CO -0.18 -1.76 1.21 -0.31 -0.10 0.00 0.00 174.94 173.80 2kjb s TYR 80 N 4.97 3.32 -0.08 3.97 1.51 -1.26 -2.61 117.35 127.17 2kjb s TYR 80 Ca 0.34 1.52 -0.18 0.00 -1.01 0.00 0.00 57.07 57.74 2kjb s TYR 80 Cb -0.08 -3.48 0.04 0.00 -0.11 0.00 0.00 41.96 38.32 2kjb s TYR 80 CO 0.07 -1.25 0.44 0.45 -1.11 0.00 0.00 175.55 174.15 2kjb s SER 81 N -0.54 -0.39 -0.28 2.29 0.15 -0.15 -4.83 113.70 109.95 2kjb s SER 81 Ca 0.48 0.54 -0.20 0.00 0.70 0.00 0.00 55.95 57.47 2kjb s SER 81 Cb -0.36 0.61 -0.02 0.00 -1.71 0.00 0.00 66.02 64.54 2kjb s SER 81 CO 0.45 -0.36 0.61 -1.48 1.20 0.00 0.00 173.24 173.67 2kjb s LEU 82 N -0.66 4.09 -0.10 3.45 2.34 -1.26 -2.83 118.68 123.72 2kjb s LEU 82 Ca -0.08 0.56 -0.09 0.00 0.06 0.00 0.00 54.13 54.59 2kjb s LEU 82 Cb -0.03 -2.81 -0.08 0.00 -0.56 0.00 0.00 46.19 42.71 2kjb s LEU 82 CO 0.04 -0.40 0.29 -0.78 -1.06 0.00 0.00 176.35 174.44 2kjb h ASP 83 N 8.03 -0.05 -1.37 1.48 1.82 -1.91 -3.41 116.42 121.01 2kjb h ASP 83 Ca -0.27 -0.25 -0.46 0.00 -0.39 0.00 0.00 57.03 55.65 2kjb h ASP 83 Cb 1.12 0.01 -0.06 0.00 0.68 0.00 0.00 39.33 41.08 2kjb h ASP 83 CO 0.77 0.56 1.13 -1.81 -1.61 0.00 0.00 179.24 178.29 2kjb s ASP 84 N -5.65 5.70 0.33 2.28 1.11 -1.26 -4.79 116.67 114.39 2kjb s ASP 84 Ca -0.06 -0.63 0.25 0.00 0.18 0.00 0.00 52.55 52.29 2kjb s ASP 84 Cb -0.01 -2.56 1.16 0.00 1.07 0.00 0.00 42.92 42.59 2kjb s ASP 84 CO 0.21 -2.18 1.75 -0.29 1.18 0.00 0.00 175.17 175.84 2kjb h ILE 85 N 6.85 0.00 0.27 0.77 2.10 -2.02 -3.03 117.51 122.45 2kjb h ILE 85 Ca -0.02 -0.16 -0.00 0.00 1.08 0.00 0.00 64.86 65.76 2kjb h ILE 85 Cb 1.05 0.83 -0.01 0.00 -1.09 0.00 0.00 36.82 37.60 2kjb h ILE 85 CO 1.28 0.00 -0.20 0.45 -1.08 0.00 0.00 178.15 178.60 2kjb h HIS 86 N 0.00 -0.53 -0.89 2.19 3.86 -1.98 -2.26 115.15 115.54 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 0.22 0.20 -0.07 0.00 1.06 0.00 0.00 27.41 28.82 2kjb h HIS 86 CO 0.00 -0.31 0.58 0.28 0.86 0.00 0.00 177.93 179.34 2kjb h VAL 87 N -0.48 0.84 -0.48 2.45 2.07 -1.95 -1.12 116.25 117.58 2kjb h VAL 87 Ca -0.02 -0.24 0.08 0.00 0.82 0.00 0.00 66.70 67.34 2kjb h VAL 87 Cb 0.41 0.07 -0.07 0.00 -1.52 0.00 0.00 31.29 30.19 2kjb h VAL 87 CO -0.00 0.13 0.07 0.00 0.02 0.00 0.00 177.57 177.79 2kjb h ALA 88 N 1.60 0.52 -0.46 1.67 0.00 -1.53 -1.88 119.26 119.16 2kjb h ALA 88 Ca 0.45 0.11 -0.08 0.00 0.00 0.00 0.00 54.91 55.39 2kjb h ALA 88 Cb 0.71 0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.65 2kjb h ALA 88 CO -0.21 -0.33 -0.02 1.79 0.00 0.00 0.00 179.25 180.47 2kjb h THR 89 N 0.20 1.26 -1.00 0.00 1.35 -1.06 -3.11 112.91 110.56 2kjb h THR 89 Ca 0.24 -1.10 0.40 0.00 -0.55 0.00 0.00 66.41 65.40 2kjb h THR 89 Cb 0.33 1.04 -0.18 0.00 -1.73 0.00 0.00 68.15 67.62 2kjb h THR 89 CO -0.34 0.38 0.46 0.80 -0.25 0.00 0.00 175.52 176.57 2kjb n MET 90 N -4.34 -0.06 0.04 4.72 1.56 -0.71 -1.22 117.12 117.11 2kjb n MET 90 Ca 0.00 1.39 -0.03 0.00 -0.27 0.00 0.00 57.70 58.79 2kjb n MET 90 Cb 0.32 -2.45 -0.01 0.00 2.15 0.00 0.00 33.22 33.23 2kjb n MET 90 CO 0.00 0.00 0.00 -0.07 -0.73 0.00 0.00 175.97 175.17 2kjb h LEU 91 N 0.00 -0.17 -0.94 -0.89 -0.00 -1.51 -2.93 115.31 108.86 2kjb h LEU 91 Ca 0.81 0.01 0.08 0.00 -0.00 0.00 0.00 57.88 58.78 2kjb h LEU 91 Cb 2.09 0.04 -0.11 0.00 -0.00 0.00 0.00 40.66 42.68 2kjb h LEU 91 CO -0.79 0.26 -0.56 1.17 -0.00 0.00 0.00 178.44 178.52 2kjb n LYS 92 N -4.63 -0.41 0.25 1.13 4.81 -0.42 0.71 118.16 119.60 2kjb n LYS 92 Ca -0.02 1.48 0.08 0.00 -0.87 0.00 0.00 58.31 58.97 2kjb n LYS 92 Cb 0.08 -2.17 0.63 0.00 0.02 0.00 0.00 35.03 33.59 2kjb n LYS 92 CO 0.00 0.00 0.00 1.96 1.17 0.00 0.00 177.40 180.53 2kjb h GLN 93 N 0.00 0.00 0.09 1.64 4.20 -1.33 -1.52 115.11 118.19 2kjb h GLN 93 Ca 0.15 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.86 2kjb h GLN 93 Cb 0.39 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.17 2kjb h GLN 93 CO -0.89 0.08 -0.04 0.00 -0.67 0.00 0.00 178.83 177.31 2kjb h ALA 94 N 1.92 -0.12 0.00 3.87 0.00 0.49 -3.03 119.26 122.38 2kjb h ALA 94 Ca -0.00 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.66 2kjb h ALA 94 Cb 0.16 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.00 2kjb h ALA 94 CO 0.01 -0.17 0.00 0.44 0.00 0.00 0.00 179.25 179.53 2kjb n ILE 95 N -4.82 0.40 -0.02 0.00 -5.35 0.16 -2.42 119.36 107.30 2kjb n ILE 95 Ca -0.07 0.10 -0.09 0.00 -0.27 0.00 0.00 62.75 62.42 2kjb n ILE 95 Cb 0.26 -0.78 -0.14 0.00 -1.74 0.00 0.00 39.64 37.24 2kjb n ILE 95 CO 0.00 0.00 0.00 -0.74 -1.76 0.00 0.00 176.55 174.05 2kjb h HIS 96 N 0.00 0.03 0.00 4.28 2.76 -1.33 -3.34 115.15 117.56 2kjb h HIS 96 Ca 0.00 -0.02 -0.06 0.00 -2.20 0.00 0.00 60.37 58.09 2kjb h HIS 96 Cb 0.17 -0.00 -0.01 0.00 1.55 0.00 0.00 27.41 29.12 2kjb h HIS 96 CO 0.00 1.04 -0.27 1.25 -1.30 0.00 0.00 177.93 178.65 2kjb h HIS 97 N 0.00 0.00 0.00 5.26 -0.00 -1.35 -3.38 115.15 115.69 2kjb h HIS 97 Ca -0.29 0.00 -0.57 0.00 -0.00 0.00 0.00 60.37 59.52 2kjb h HIS 97 Cb 2.01 0.00 0.09 0.00 -0.00 0.00 0.00 27.41 29.51 2kjb h HIS 97 CO 0.00 0.27 1.84 0.00 -0.00 0.00 0.00 177.93 180.04 2kjb n ALA 98 N -2.22 2.18 -1.03 5.26 0.00 -1.22 -4.85 120.51 118.63 2kjb n ALA 98 Ca 0.01 -2.75 0.00 0.00 0.00 0.00 0.00 53.44 50.69 2kjb n ALA 98 Cb 0.49 -3.57 0.00 0.00 0.00 0.00 0.00 19.45 16.37 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 7.77 0.00 -2.68 0.00 2.85 -1.26 -5.08 115.26 116.86 2kjb n ASN 99 Ca 0.45 -0.20 -0.05 0.00 -0.11 0.00 0.00 54.58 54.67 2kjb n ASN 99 Cb 0.37 0.00 0.10 0.00 1.24 0.00 0.00 39.78 41.48 2kjb n ASN 99 CO 0.00 0.00 0.00 1.57 -2.11 0.00 0.00 177.26 176.72 2kjb n HIS 100 N -0.40 -1.13 -0.03 1.20 -0.00 -1.26 -5.04 115.22 108.57 2kjb n HIS 100 Ca 0.00 -1.06 -0.15 0.00 -0.00 0.00 0.00 57.72 56.51 2kjb n HIS 100 Cb 0.00 1.27 -0.12 0.00 -0.00 0.00 0.00 29.99 31.14 2kjb n HIS 100 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 2kjb h PRO 101 N 2.71 0.17 0.00 1.57 0.13 -2.00 -3.48 132.00 131.09 2kjb h PRO 101 Ca -0.25 -0.18 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 2kjb h PRO 101 Cb 1.18 0.05 0.00 0.00 0.13 0.00 0.00 31.00 32.36 2kjb h PRO 101 CO -0.00 0.93 0.00 1.63 -0.23 0.00 0.00 178.00 180.33 2kjb n LYS 102 N -4.50 0.00 0.00 0.86 5.02 -1.26 -5.38 118.16 112.90 2kjb n LYS 102 Ca -0.10 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.19 2kjb n LYS 102 Cb 0.51 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.52 2kjb n LYS 102 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27