#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 0.08 3.41 -1.04 -1.26 -5.11 114.28 110.36 2kjb n THR 10 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 2kjb n THR 10 Cb 0.00 -0.44 0.00 0.00 -1.82 0.00 0.00 70.33 68.07 2kjb n THR 10 CO 0.00 0.00 0.00 -0.67 -0.64 0.00 0.00 175.07 173.76 2kjb n ASP 11 N -1.53 -1.49 -0.03 8.00 2.03 -1.26 -4.99 116.55 117.28 2kjb n ASP 11 Ca 0.00 0.59 -0.15 0.00 0.52 0.00 0.00 54.79 55.75 2kjb n ASP 11 Cb 0.00 1.67 -0.09 0.00 -0.72 0.00 0.00 41.12 41.98 2kjb n ASP 11 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kjb h THR 12 N 0.00 1.41 -0.62 5.18 1.03 -2.00 -3.28 112.91 114.63 2kjb h THR 12 Ca 0.00 -1.68 0.10 0.00 -0.01 0.00 0.00 66.41 64.82 2kjb h THR 12 Cb 0.00 2.25 -0.11 0.00 -1.07 0.00 0.00 68.15 69.22 2kjb h THR 12 CO 0.00 0.49 -0.42 0.25 -0.01 0.00 0.00 175.52 175.83 2kjb h LEU 13 N -0.11 -1.45 -0.37 0.00 5.85 -1.98 0.42 115.31 117.67 2kjb h LEU 13 Ca -0.01 0.25 0.08 0.00 0.84 0.00 0.00 57.88 59.03 2kjb h LEU 13 Cb 0.94 0.67 -0.09 0.00 0.37 0.00 0.00 40.66 42.56 2kjb h LEU 13 CO 0.07 -0.32 -0.31 -0.33 -0.34 0.00 0.00 178.44 177.20 2kjb h GLU 14 N -0.19 -0.24 -0.83 1.25 4.39 -1.96 0.92 114.58 117.92 2kjb h GLU 14 Ca 0.20 0.02 0.08 0.00 0.34 0.00 0.00 59.36 60.00 2kjb h GLU 14 Cb 0.56 0.05 -0.06 0.00 -0.10 0.00 0.00 28.75 29.21 2kjb h GLU 14 CO -0.71 -0.16 0.54 0.00 -1.16 0.00 0.00 179.01 177.51 2kjb h ARG 15 N -0.25 0.81 0.00 2.33 3.08 -1.21 0.15 114.38 119.30 2kjb h ARG 15 Ca 0.17 -0.05 -0.05 0.00 0.07 0.00 0.00 59.98 60.12 2kjb h ARG 15 Cb 0.53 -0.18 -0.01 0.00 0.08 0.00 0.00 29.97 30.38 2kjb h ARG 15 CO -0.51 0.54 -0.26 0.28 -1.07 0.00 0.00 179.97 178.95 2kjb h VAL 16 N 0.84 0.78 0.00 2.04 2.07 0.11 -1.88 116.25 120.21 2kjb h VAL 16 Ca 0.37 -1.07 0.00 0.00 0.82 0.00 0.00 66.70 66.82 2kjb h VAL 16 Cb 0.34 1.66 0.00 0.00 -1.52 0.00 0.00 31.29 31.77 2kjb h VAL 16 CO -0.14 0.25 0.00 0.74 0.02 0.00 0.00 177.57 178.44 2kjb h THR 17 N 0.00 0.00 0.15 2.57 2.02 0.15 -2.97 112.91 114.83 2kjb h THR 17 Ca -0.00 -0.54 -0.29 0.00 0.77 0.00 0.00 66.41 66.34 2kjb h THR 17 Cb 0.64 1.49 0.02 0.00 -1.74 0.00 0.00 68.15 68.56 2kjb h THR 17 CO 0.03 0.00 -1.27 -0.08 0.37 0.00 0.00 175.52 174.57 2kjb h GLU 18 N 0.00 0.47 0.53 6.66 4.81 -1.05 -2.85 114.58 123.15 2kjb h GLU 18 Ca 0.00 -0.70 -0.02 0.00 -0.13 0.00 0.00 59.36 58.51 2kjb h GLU 18 Cb 0.59 0.25 -0.01 0.00 0.63 0.00 0.00 28.75 30.21 2kjb h GLU 18 CO 0.00 1.32 -0.40 0.82 -0.73 0.00 0.00 179.01 180.01 2kjb h ILE 19 N 0.17 0.00 -0.68 2.32 2.04 -1.49 0.29 117.51 120.17 2kjb h ILE 19 Ca -0.18 0.00 0.07 0.00 1.00 0.00 0.00 64.86 65.75 2kjb h ILE 19 Cb 1.96 0.00 -0.06 0.00 -0.74 0.00 0.00 36.82 37.98 2kjb h ILE 19 CO 0.23 0.00 0.37 -0.26 0.00 0.00 0.00 178.15 178.49 2kjb h PHE 20 N -0.90 0.67 0.00 1.37 0.04 -1.70 0.17 116.94 116.59 2kjb h PHE 20 Ca -0.07 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.73 2kjb h PHE 20 Cb 0.74 -0.20 0.00 0.00 2.20 0.00 0.00 35.95 38.69 2kjb h PHE 20 CO -0.14 0.30 0.00 0.87 -0.60 0.00 0.00 178.31 178.74 2kjb h LYS 21 N 0.66 0.00 0.04 1.51 1.79 -1.25 -2.83 116.57 116.49 2kjb h LYS 21 Ca 0.31 0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 58.78 2kjb h LYS 21 Cb 0.23 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.88 2kjb h LYS 21 CO -0.20 0.00 -0.02 0.00 -1.08 0.00 0.00 179.45 178.15 2kjb h ALA 22 N 2.14 -0.05 -1.83 3.86 0.00 0.26 -3.45 119.26 120.19 2kjb h ALA 22 Ca 0.00 -0.25 -0.62 0.00 0.00 0.00 0.00 54.91 54.04 2kjb h ALA 22 Cb 0.23 0.02 0.14 0.00 0.00 0.00 0.00 17.79 18.18 2kjb h ALA 22 CO 0.00 -0.27 -0.56 1.28 0.00 0.00 0.00 179.25 179.71 2kjb n LEU 23 N -4.87 -0.91 -3.65 0.00 4.77 -1.07 -4.99 117.00 106.28 2kjb n LEU 23 Ca -0.09 0.91 -0.06 0.00 -0.03 0.00 0.00 56.01 56.75 2kjb n LEU 23 Cb 0.27 -1.04 -0.07 0.00 -2.33 0.00 0.00 43.42 40.25 2kjb n LEU 23 CO 0.32 -3.23 0.25 -0.83 -1.33 0.00 0.00 177.39 172.57 2kjb s GLY 24 N -0.96 -0.60 0.10 -0.72 0.00 -1.26 -5.06 107.32 98.82 2kjb s GLY 24 Ca 0.62 2.18 0.00 0.00 0.00 0.00 0.00 44.72 47.52 2kjb s GLY 24 CO 0.59 2.53 0.00 1.22 0.00 0.00 0.00 173.10 177.44 2kjb n ASP 25 N 4.80 -8.08 0.11 1.64 8.00 -1.26 -4.54 116.55 117.21 2kjb n ASP 25 Ca -0.17 1.58 0.11 0.00 0.71 0.00 0.00 54.79 57.03 2kjb n ASP 25 Cb 0.54 -4.71 0.46 0.00 -0.02 0.00 0.00 41.12 37.40 2kjb n ASP 25 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kjb n TYR 26 N 1.90 0.70 0.51 1.24 0.18 -1.26 -2.09 117.16 118.33 2kjb n TYR 26 Ca 0.00 0.26 0.13 0.00 1.88 0.00 0.00 57.90 60.17 2kjb n TYR 26 Cb 0.00 -0.92 0.42 0.00 -0.38 0.00 0.00 39.34 38.46 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 0.58 9.48 4.21 -2.05 -3.16 115.58 124.64 2kjb h ASN 27 Ca 0.00 0.00 -0.21 0.00 1.21 0.00 0.00 56.30 57.30 2kjb h ASN 27 Cb 0.40 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.59 2kjb h ASN 27 CO 0.00 0.00 -0.93 -0.09 -1.29 0.00 0.00 177.43 175.12 2kjb h ARG 28 N 0.00 0.22 -0.64 0.81 2.43 -1.66 -3.31 114.38 112.23 2kjb h ARG 28 Ca 0.00 -0.26 0.13 0.00 -0.81 0.00 0.00 59.98 59.03 2kjb h ARG 28 Cb 0.64 0.08 -0.12 0.00 -0.42 0.00 0.00 29.97 30.15 2kjb h ARG 28 CO 0.00 1.01 -0.22 0.82 -1.51 0.00 0.00 179.97 180.06 2kjb h ILE 29 N 0.12 0.27 -1.12 1.20 2.04 -1.70 0.65 117.51 118.97 2kjb h ILE 29 Ca -0.06 0.00 0.34 0.00 1.00 0.00 0.00 64.86 66.14 2kjb h ILE 29 Cb 1.58 0.27 -0.12 0.00 -0.74 0.00 0.00 36.82 37.81 2kjb h ILE 29 CO 0.15 0.00 0.69 0.03 0.00 0.00 0.00 178.15 179.02 2kjb h ARG 30 N -0.06 0.27 0.24 2.37 3.08 -1.77 0.14 114.38 118.66 2kjb h ARG 30 Ca 0.29 -0.02 -0.01 0.00 0.07 0.00 0.00 59.98 60.32 2kjb h ARG 30 Cb 0.52 -0.06 0.00 0.00 0.08 0.00 0.00 29.97 30.51 2kjb h ARG 30 CO -0.69 0.18 -0.12 0.82 -1.07 0.00 0.00 179.97 179.09 2kjb h ILE 31 N 0.28 0.00 -0.99 2.04 2.04 0.04 -3.13 117.51 117.79 2kjb h ILE 31 Ca 0.71 -0.70 0.37 0.00 1.00 0.00 0.00 64.86 66.24 2kjb h ILE 31 Cb 1.89 0.00 -0.17 0.00 -0.74 0.00 0.00 36.82 37.80 2kjb h ILE 31 CO -0.43 0.00 0.45 -0.03 0.00 0.00 0.00 178.15 178.13 2kjb h MET 32 N -1.02 0.07 -0.72 2.37 4.05 0.24 1.95 114.93 121.87 2kjb h MET 32 Ca -0.03 -0.00 -0.03 0.00 -0.28 0.00 0.00 59.70 59.35 2kjb h MET 32 Cb 0.25 -0.02 -0.03 0.00 -0.80 0.00 0.00 31.60 31.00 2kjb h MET 32 CO 0.05 0.05 0.31 1.49 0.23 0.00 0.00 176.91 179.04 2kjb h GLU 33 N 0.07 1.04 -0.50 0.39 4.81 -0.87 -2.20 114.58 117.31 2kjb h GLU 33 Ca 0.78 -0.16 -0.08 0.00 -0.13 0.00 0.00 59.36 59.77 2kjb h GLU 33 Cb 1.93 -0.18 -0.02 0.00 0.63 0.00 0.00 28.75 31.11 2kjb h GLU 33 CO -0.76 0.82 0.01 1.25 -0.73 0.00 0.00 179.01 179.60 2kjb h LEU 34 N 1.02 0.81 -1.36 1.64 5.85 0.31 -2.38 115.31 121.21 2kjb h LEU 34 Ca 0.24 -0.20 -0.07 0.00 0.84 0.00 0.00 57.88 58.70 2kjb h LEU 34 Cb 0.15 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 40.96 2kjb h LEU 34 CO -0.03 0.87 -0.31 -0.07 -0.34 0.00 0.00 178.44 178.57 2kjb h LEU 35 N 0.78 0.02 -1.11 2.25 3.38 -0.71 -2.50 115.31 117.43 2kjb h LEU 35 Ca 0.15 -0.01 0.04 0.00 0.09 0.00 0.00 57.88 58.15 2kjb h LEU 35 Cb 0.46 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 2kjb h LEU 35 CO 0.02 0.33 0.69 0.28 0.09 0.00 0.00 178.44 179.85 2kjb h SER 36 N 0.02 0.00 -0.15 -0.43 0.02 -0.86 -3.31 113.55 108.84 2kjb h SER 36 Ca 0.00 0.00 0.13 0.00 -0.84 0.00 0.00 61.79 61.08 2kjb h SER 36 Cb 0.56 0.00 -0.17 0.00 0.14 0.00 0.00 62.40 62.93 2kjb h SER 36 CO 0.04 0.00 -0.09 0.54 -1.14 0.00 0.00 176.83 176.18 2kjb s VAL 37 N -4.13 -0.15 0.14 2.27 0.11 -0.95 -5.06 120.40 112.62 2kjb s VAL 37 Ca -0.02 -0.02 0.00 0.00 -2.93 0.00 0.00 61.98 59.01 2kjb s VAL 37 Cb 0.06 0.00 0.00 0.00 -1.53 0.00 0.00 36.38 34.91 2kjb s VAL 37 CO 0.21 0.00 0.00 -1.54 -3.33 0.00 0.00 175.10 170.44 2kjb n SER 38 N 3.52 -1.27 -2.21 3.54 3.41 -1.14 -4.95 113.62 114.52 2kjb n SER 38 Ca 0.06 0.42 0.00 0.00 -0.26 0.00 0.00 58.87 59.08 2kjb n SER 38 Cb 0.64 1.42 0.00 0.00 -0.26 0.00 0.00 64.21 66.01 2kjb n SER 38 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 2kjb n GLU 39 N -2.71 -5.47 -3.09 4.33 1.02 -1.26 -5.08 120.64 108.37 2kjb n GLU 39 Ca 0.00 3.89 -0.06 0.00 -0.02 0.00 0.00 57.16 60.97 2kjb n GLU 39 Cb 0.00 -4.47 0.02 0.00 -0.02 0.00 0.00 31.44 26.97 2kjb n GLU 39 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2kjb n ALA 40 N 1.94 -1.40 -1.23 0.62 0.00 -1.26 -5.12 120.51 114.06 2kjb n ALA 40 Ca 0.00 -0.93 -0.29 0.00 0.00 0.00 0.00 53.44 52.22 2kjb n ALA 40 Cb 0.00 0.72 0.19 0.00 0.00 0.00 0.00 19.45 20.36 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 -2.57 2.35 0.06 0.00 0.15 -1.26 -4.69 113.70 107.73 2kjb s SER 41 Ca 0.12 0.99 -0.09 0.00 0.70 0.00 0.00 55.95 57.66 2kjb s SER 41 Cb -0.04 -1.53 -0.31 0.00 -1.71 0.00 0.00 66.02 62.44 2kjb s SER 41 CO 0.08 -3.28 1.09 0.58 1.20 0.00 0.00 173.24 172.91 2kjb h VAL 42 N -2.00 1.40 0.00 4.45 2.07 -2.00 -3.24 116.25 116.94 2kjb h VAL 42 Ca -0.52 -2.89 0.00 0.00 0.82 0.00 0.00 66.70 64.11 2kjb h VAL 42 Cb 1.32 2.97 0.00 0.00 -1.52 0.00 0.00 31.29 34.07 2kjb h VAL 42 CO 0.53 0.85 -0.09 1.23 0.02 0.00 0.00 177.57 180.11 2kjb h GLY 43 N 0.96 0.00 -0.69 2.17 0.00 -1.96 -3.35 103.07 100.19 2kjb h GLY 43 Ca -0.19 0.00 0.12 0.00 0.00 0.00 0.00 47.33 47.26 2kjb h GLY 43 CO 0.24 0.00 -0.40 0.84 0.00 0.00 0.00 176.54 177.21 2kjb h HIS 44 N -0.56 -1.17 -1.13 5.60 6.17 -1.98 0.98 115.15 123.07 2kjb h HIS 44 Ca 0.00 0.09 0.33 0.00 0.71 0.00 0.00 60.37 61.50 2kjb h HIS 44 Cb 0.09 0.62 -0.05 0.00 2.52 0.00 0.00 27.41 30.59 2kjb h HIS 44 CO -0.04 -0.40 0.96 0.97 0.71 0.00 0.00 177.93 180.13 2kjb h ILE 45 N -0.11 0.23 0.18 6.26 2.10 -1.76 0.48 117.51 124.90 2kjb h ILE 45 Ca 0.25 0.00 -0.33 0.00 1.08 0.00 0.00 64.86 65.86 2kjb h ILE 45 Cb 0.56 0.29 0.01 0.00 -1.09 0.00 0.00 36.82 36.59 2kjb h ILE 45 CO -0.81 0.00 -1.63 0.77 -1.08 0.00 0.00 178.15 175.40 2kjb h SER 46 N 0.00 0.59 0.27 2.19 4.64 0.83 -2.99 113.55 119.08 2kjb h SER 46 Ca 0.53 -0.80 -0.01 0.00 -0.47 0.00 0.00 61.79 61.04 2kjb h SER 46 Cb 2.44 -0.19 0.00 0.00 -0.31 0.00 0.00 62.40 64.34 2kjb h SER 46 CO -0.01 1.66 -0.13 0.45 -0.87 0.00 0.00 176.83 177.94 2kjb h HIS 47 N 0.10 -0.33 -0.66 4.77 3.86 0.71 0.36 115.15 123.96 2kjb h HIS 47 Ca -0.29 -0.01 -0.08 0.00 -1.16 0.00 0.00 60.37 58.82 2kjb h HIS 47 Cb 2.09 0.11 -0.03 0.00 1.06 0.00 0.00 27.41 30.64 2kjb h HIS 47 CO 0.09 -0.10 0.08 1.96 0.86 0.00 0.00 177.93 180.82 2kjb h GLN 48 N -0.52 1.11 0.00 2.45 1.08 -1.53 -1.94 115.11 115.76 2kjb h GLN 48 Ca -0.04 -0.31 0.00 0.00 -1.45 0.00 0.00 58.65 56.85 2kjb h GLN 48 Cb 0.38 -0.12 0.00 0.00 -0.05 0.00 0.00 27.48 27.69 2kjb h GLN 48 CO 0.06 1.03 0.00 -0.11 -0.95 0.00 0.00 178.83 178.86 2kjb n LEU 49 N -4.20 0.00 -2.43 1.46 7.94 -1.13 -4.93 117.00 113.71 2kjb n LEU 49 Ca 0.04 0.45 -0.05 0.00 -1.11 0.00 0.00 56.01 55.35 2kjb n LEU 49 Cb 0.31 -0.45 0.02 0.00 0.53 0.00 0.00 43.42 43.83 2kjb n LEU 49 CO 0.43 -0.10 0.10 0.59 -1.11 0.00 0.00 177.39 177.31 2kjb n ASN 50 N -1.45 -4.89 -3.97 1.96 4.13 0.49 -5.04 115.26 106.48 2kjb n ASN 50 Ca 0.07 -0.23 -0.08 0.00 1.68 0.00 0.00 54.58 56.01 2kjb n ASN 50 Cb 0.25 -3.26 -0.09 0.00 -1.54 0.00 0.00 39.78 35.14 2kjb n ASN 50 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 2kjb s LEU 51 N -3.77 1.97 -0.36 3.41 1.43 0.98 -5.02 118.68 117.32 2kjb s LEU 51 Ca 0.14 -0.75 -0.29 0.00 -1.03 0.00 0.00 54.13 52.20 2kjb s LEU 51 Cb -0.02 0.56 0.02 0.00 0.03 0.00 0.00 46.19 46.78 2kjb s LEU 51 CO 0.42 -0.60 1.12 -0.94 0.23 0.00 0.00 176.35 176.57 2kjb s SER 52 N -2.64 6.82 0.00 2.29 1.04 -1.26 -4.39 113.70 115.56 2kjb s SER 52 Ca 0.02 0.90 0.00 0.00 0.48 0.00 0.00 55.95 57.36 2kjb s SER 52 Cb 0.04 -2.54 0.00 0.00 0.10 0.00 0.00 66.02 63.62 2kjb s SER 52 CO -0.09 -1.01 0.63 0.00 0.98 0.00 0.00 173.24 173.76 2kjb n GLN 53 N 7.20 0.00 0.04 4.02 10.64 -1.26 -1.30 117.38 136.72 2kjb n GLN 53 Ca 0.12 0.15 -0.20 0.00 -1.83 0.00 0.00 57.00 55.25 2kjb n GLN 53 Cb 0.48 -1.51 -0.12 0.00 -0.86 0.00 0.00 30.24 28.22 2kjb n GLN 53 CO 0.00 0.00 0.00 1.03 -1.83 0.00 0.00 177.06 176.26 2kjb h SER 54 N 0.00 0.67 0.29 2.61 0.87 -1.99 -3.30 113.55 112.71 2kjb h SER 54 Ca 0.00 -0.82 -0.27 0.00 -1.23 0.00 0.00 61.79 59.48 2kjb h SER 54 Cb 0.02 -0.21 0.02 0.00 -0.44 0.00 0.00 62.40 61.78 2kjb h SER 54 CO 0.00 1.42 -1.13 0.78 -0.53 0.00 0.00 176.83 177.36 2kjb h ASN 55 N 0.02 0.68 -0.03 6.23 4.21 -1.61 -3.32 115.58 121.76 2kjb h ASN 55 Ca -0.13 -0.61 0.00 0.00 1.21 0.00 0.00 56.30 56.77 2kjb h ASN 55 Cb 1.61 -0.21 -0.00 0.00 -1.12 0.00 0.00 38.32 38.60 2kjb h ASN 55 CO 0.17 1.43 -0.03 0.58 -1.29 0.00 0.00 177.43 178.30 2kjb h VAL 56 N 0.23 0.00 -1.23 2.81 2.07 -1.63 1.07 116.25 119.56 2kjb h VAL 56 Ca -0.14 0.00 0.36 0.00 0.82 0.00 0.00 66.70 67.74 2kjb h VAL 56 Cb 1.80 0.00 -0.10 0.00 -1.52 0.00 0.00 31.29 31.48 2kjb h VAL 56 CO 0.20 0.00 0.82 0.77 0.02 0.00 0.00 177.57 179.38 2kjb h SER 57 N -0.01 0.26 0.84 0.57 4.64 -1.71 0.80 113.55 118.93 2kjb h SER 57 Ca 0.00 0.08 -0.21 0.00 -0.47 0.00 0.00 61.79 61.20 2kjb h SER 57 Cb 0.02 0.05 -0.02 0.00 -0.31 0.00 0.00 62.40 62.14 2kjb h SER 57 CO -0.03 -0.03 -0.98 -0.74 -0.87 0.00 0.00 176.83 174.18 2kjb h HIS 58 N 0.18 0.12 0.52 4.77 6.17 -0.75 -3.11 115.15 123.06 2kjb h HIS 58 Ca 0.69 -0.08 -0.03 0.00 0.71 0.00 0.00 60.37 61.67 2kjb h HIS 58 Cb 2.18 -0.01 0.01 0.00 2.52 0.00 0.00 27.41 32.11 2kjb h HIS 58 CO -0.00 1.00 -0.25 1.96 0.71 0.00 0.00 177.93 181.34 2kjb h GLN 59 N 0.03 -0.68 -1.00 5.26 4.20 0.79 -3.14 115.11 120.57 2kjb h GLN 59 Ca -0.03 0.05 0.13 0.00 0.06 0.00 0.00 58.65 58.85 2kjb h GLN 59 Cb 1.69 0.15 -0.09 0.00 0.30 0.00 0.00 27.48 29.54 2kjb h GLN 59 CO 0.14 -0.37 0.63 -0.07 -0.67 0.00 0.00 178.83 178.48 2kjb h LEU 60 N -1.02 0.89 -0.58 1.46 3.38 -1.50 -2.73 115.31 115.21 2kjb h LEU 60 Ca -0.07 0.05 0.06 0.00 0.09 0.00 0.00 57.88 58.01 2kjb h LEU 60 Cb 0.62 -0.12 -0.08 0.00 0.09 0.00 0.00 40.66 41.16 2kjb h LEU 60 CO 0.12 0.46 -0.45 0.50 0.09 0.00 0.00 178.44 179.15 2kjb h LYS 61 N 0.95 -0.13 -0.57 1.13 3.64 -1.49 -0.22 116.57 119.86 2kjb h LYS 61 Ca 0.50 0.01 0.08 0.00 -1.27 0.00 0.00 60.65 59.97 2kjb h LYS 61 Cb 0.55 0.03 -0.10 0.00 -0.41 0.00 0.00 32.23 32.30 2kjb h LYS 61 CO -0.27 -0.09 -0.46 1.25 -2.27 0.00 0.00 179.45 177.61 2kjb h LEU 62 N -0.14 -1.58 -0.40 5.20 5.85 -1.51 -1.50 115.31 121.23 2kjb h LEU 62 Ca 0.10 0.25 0.08 0.00 0.84 0.00 0.00 57.88 59.14 2kjb h LEU 62 Cb 0.39 0.70 -0.07 0.00 0.37 0.00 0.00 40.66 42.05 2kjb h LEU 62 CO -0.62 -0.34 -0.04 -0.07 -0.34 0.00 0.00 178.44 177.03 2kjb h LEU 63 N -0.24 -0.25 -1.36 2.25 4.07 -1.26 -1.55 115.31 116.97 2kjb h LEU 63 Ca 0.16 0.10 0.39 0.00 0.08 0.00 0.00 57.88 58.62 2kjb h LEU 63 Cb 0.56 0.20 -0.12 0.00 1.08 0.00 0.00 40.66 42.38 2kjb h LEU 63 CO -0.69 -0.08 0.78 0.11 -1.08 0.00 0.00 178.44 177.48 2kjb h LYS 64 N 0.06 0.16 0.00 1.13 1.57 0.00 1.66 116.57 121.16 2kjb h LYS 64 Ca 0.20 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.97 2kjb h LYS 64 Cb 0.29 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.57 2kjb h LYS 64 CO -0.37 0.11 -0.31 0.66 -0.57 0.00 0.00 179.45 178.97 2kjb h SER 65 N 0.16 0.00 1.36 0.86 4.64 -1.23 -3.26 113.55 116.09 2kjb h SER 65 Ca 0.77 -0.04 0.00 0.00 -0.47 0.00 0.00 61.79 62.05 2kjb h SER 65 Cb 2.27 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.36 2kjb h SER 65 CO -0.42 0.02 0.00 0.58 -0.87 0.00 0.00 176.83 176.14 2kjb h VAL 66 N 0.00 0.00 -0.18 0.95 2.07 0.27 -3.46 116.25 115.89 2kjb h VAL 66 Ca 0.00 -0.55 -0.08 0.00 0.82 0.00 0.00 66.70 66.90 2kjb h VAL 66 Cb 0.90 1.48 -0.03 0.00 -1.52 0.00 0.00 31.29 32.12 2kjb h VAL 66 CO 0.00 0.00 -0.07 1.41 0.02 0.00 0.00 177.57 178.93 2kjb n HIS 67 N -2.57 0.00 0.00 1.57 -0.00 -1.06 -4.96 115.22 108.21 2kjb n HIS 67 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.76 2kjb n HIS 67 Cb 0.39 -1.04 0.00 0.00 -0.00 0.00 0.00 29.99 29.34 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 -0.44 0.64 -4.82 2.41 0.00 -1.25 -4.96 117.00 108.57 2kjb n LEU 68 Ca -0.04 0.21 -0.33 0.00 0.00 0.00 0.00 56.01 55.86 2kjb n LEU 68 Cb 0.14 -0.33 -0.04 0.00 0.00 0.00 0.00 43.42 43.18 2kjb n LEU 68 CO 0.06 -0.33 0.68 0.68 0.00 0.00 0.00 177.39 178.47 2kjb s VAL 69 N -0.67 4.31 -0.09 1.96 -7.23 -1.26 -4.83 120.40 112.58 2kjb s VAL 69 Ca 0.00 1.28 0.00 0.00 -1.81 0.00 0.00 61.98 61.45 2kjb s VAL 69 Cb 0.00 -3.60 0.02 0.00 0.56 0.00 0.00 36.38 33.36 2kjb s VAL 69 CO 0.00 -0.47 -0.07 -0.54 -0.31 0.00 0.00 175.10 173.71 2kjb s LYS 70 N -3.61 1.36 0.66 4.82 1.02 -1.20 -4.77 119.74 118.02 2kjb s LYS 70 Ca 0.62 -0.21 -0.03 0.00 0.02 0.00 0.00 55.97 56.36 2kjb s LYS 70 Cb -0.11 -1.40 0.06 0.00 -0.52 0.00 0.00 37.83 35.87 2kjb s LYS 70 CO 0.23 -0.21 0.94 0.00 -0.92 0.00 0.00 175.35 175.39 2kjb s ALA 71 N 1.50 3.45 -0.00 5.17 0.00 -1.26 -3.09 121.76 127.52 2kjb s ALA 71 Ca 0.00 -1.17 0.00 0.00 0.00 0.00 0.00 51.96 50.79 2kjb s ALA 71 Cb -0.13 -2.35 0.00 0.00 0.00 0.00 0.00 23.12 20.64 2kjb s ALA 71 CO -0.05 -1.17 0.00 0.15 0.00 0.00 0.00 175.76 174.70 2kjb s LYS 72 N -5.09 -0.01 -0.11 0.00 1.02 -1.21 -4.95 119.74 109.40 2kjb s LYS 72 Ca 0.60 0.03 -0.02 0.00 0.02 0.00 0.00 55.97 56.60 2kjb s LYS 72 Cb -0.10 -0.04 0.04 0.00 -0.52 0.00 0.00 37.83 37.22 2kjb s LYS 72 CO 0.43 -0.02 0.04 1.03 -0.92 0.00 0.00 175.35 175.90 2kjb s ARG 73 N 0.16 0.39 -0.50 1.68 3.00 -1.26 -2.76 118.95 119.65 2kjb s ARG 73 Ca -0.01 0.01 0.06 0.00 0.00 0.00 0.00 55.73 55.79 2kjb s ARG 73 Cb -0.02 -1.28 0.22 0.00 0.00 0.00 0.00 34.95 33.88 2kjb s ARG 73 CO -0.00 -0.45 0.84 0.94 0.00 0.00 0.00 175.30 176.63 2kjb n GLN 74 N 5.18 0.69 0.00 3.54 -0.06 -1.26 -5.00 117.38 120.47 2kjb n GLN 74 Ca -0.07 -1.83 0.00 0.00 -2.00 0.00 0.00 57.00 53.11 2kjb n GLN 74 Cb 0.49 -1.46 0.00 0.00 -4.06 0.00 0.00 30.24 25.22 2kjb n GLN 74 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 2kjb n GLY 75 N 2.09 0.94 1.09 1.69 0.00 -1.26 -4.98 105.19 104.76 2kjb n GLY 75 Ca 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.10 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 0.00 0.00 0.00 1.61 7.27 -1.26 -5.15 117.38 119.85 2kjb n GLN 76 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 2kjb n GLN 76 Cb 0.00 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.65 2kjb n GLN 76 CO 0.00 0.00 0.00 0.45 0.07 0.00 0.00 177.06 177.58 2kjb n SER 77 N -2.45 -1.31 -3.50 1.69 2.88 -1.26 -5.04 113.62 104.63 2kjb n SER 77 Ca 0.00 -0.12 -0.26 0.00 -1.33 0.00 0.00 58.87 57.16 2kjb n SER 77 Cb 0.00 0.00 -0.13 0.00 -0.75 0.00 0.00 64.21 63.33 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 -2.32 0.29 -0.67 -1.46 -1.94 -1.26 -4.55 119.30 107.38 2kjb s MET 78 Ca 0.00 -0.60 -0.25 0.00 -1.71 0.00 0.00 55.69 53.14 2kjb s MET 78 Cb 0.00 -1.07 0.05 0.00 2.01 0.00 0.00 34.83 35.82 2kjb s MET 78 CO 0.00 -1.06 1.08 0.42 -0.01 0.00 0.00 175.02 175.45 2kjb s ILE 79 N 1.96 4.11 0.73 2.53 1.09 -1.11 -4.75 121.20 125.76 2kjb s ILE 79 Ca 0.11 0.05 -0.14 0.00 -1.10 0.00 0.00 60.65 59.57 2kjb s ILE 79 Cb -0.17 -4.75 0.04 0.00 -1.06 0.00 0.00 42.46 36.52 2kjb s ILE 79 CO -0.29 -1.55 1.14 -0.31 -0.10 0.00 0.00 174.94 173.83 2kjb s TYR 80 N 4.68 2.30 -0.28 3.97 1.51 -1.26 -3.35 117.35 124.93 2kjb s TYR 80 Ca 0.29 1.60 -0.21 0.00 -1.01 0.00 0.00 57.07 57.73 2kjb s TYR 80 Cb -0.13 -3.27 0.10 0.00 -0.11 0.00 0.00 41.96 38.55 2kjb s TYR 80 CO 0.14 -2.15 0.84 0.45 -1.11 0.00 0.00 175.55 173.72 2kjb s SER 81 N -2.52 -0.68 -1.18 2.29 0.15 -1.18 -4.86 113.70 105.73 2kjb s SER 81 Ca 0.69 1.20 -0.16 0.00 0.70 0.00 0.00 55.95 58.37 2kjb s SER 81 Cb -0.23 1.24 0.13 0.00 -1.71 0.00 0.00 66.02 65.45 2kjb s SER 81 CO 0.47 -0.20 1.47 -0.76 1.20 0.00 0.00 173.24 175.41 2kjb s LEU 82 N 0.82 4.66 0.52 3.45 1.02 -1.26 -3.27 118.68 124.62 2kjb s LEU 82 Ca -0.03 -2.64 0.09 0.00 0.02 0.00 0.00 54.13 51.57 2kjb s LEU 82 Cb -0.05 -2.45 0.51 0.00 0.02 0.00 0.00 46.19 44.22 2kjb s LEU 82 CO -0.09 -0.94 1.21 0.44 0.02 0.00 0.00 176.35 176.99 2kjb h ASP 83 N 7.65 0.00 -3.54 2.29 5.19 -1.88 -3.38 116.42 122.74 2kjb h ASP 83 Ca 0.32 0.00 -0.52 0.00 -0.62 0.00 0.00 57.03 56.21 2kjb h ASP 83 Cb 0.90 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.38 2kjb h ASP 83 CO 1.29 0.00 -0.02 -1.81 -3.12 0.00 0.00 179.24 175.57 2kjb s ASP 84 N -3.29 6.71 -0.08 6.45 1.01 -1.26 -5.00 116.67 121.22 2kjb s ASP 84 Ca -0.01 1.09 0.10 0.00 0.71 0.00 0.00 52.55 54.43 2kjb s ASP 84 Cb 0.03 -2.29 -0.14 0.00 1.01 0.00 0.00 42.92 41.53 2kjb s ASP 84 CO 0.09 -0.10 0.09 2.30 0.21 0.00 0.00 175.17 177.75 2kjb n ILE 85 N -0.11 0.52 -0.02 0.77 -5.35 -1.26 -4.65 119.36 109.26 2kjb n ILE 85 Ca 0.01 -0.39 -0.09 0.00 -0.27 0.00 0.00 62.75 62.02 2kjb n ILE 85 Cb 0.53 -0.49 -0.02 0.00 -1.74 0.00 0.00 39.64 37.92 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 -0.43 -0.86 4.28 3.86 -1.95 -1.94 115.15 118.11 2kjb h HIS 86 Ca -0.21 0.03 0.22 0.00 -1.16 0.00 0.00 60.37 59.25 2kjb h HIS 86 Cb 1.35 0.22 -0.15 0.00 1.06 0.00 0.00 27.41 29.88 2kjb h HIS 86 CO 0.00 -0.24 0.13 0.28 0.86 0.00 0.00 177.93 178.96 2kjb h VAL 87 N -0.19 0.26 -0.92 2.45 2.07 -1.98 0.54 116.25 118.49 2kjb h VAL 87 Ca 0.11 -0.05 0.11 0.00 0.82 0.00 0.00 66.70 67.70 2kjb h VAL 87 Cb 0.35 0.11 -0.08 0.00 -1.52 0.00 0.00 31.29 30.16 2kjb h VAL 87 CO -0.29 0.02 0.55 0.00 0.02 0.00 0.00 177.57 177.88 2kjb h ALA 88 N 1.80 1.36 -0.02 1.67 0.00 -1.63 -2.52 119.26 119.92 2kjb h ALA 88 Ca 0.52 0.03 -0.03 0.00 0.00 0.00 0.00 54.91 55.44 2kjb h ALA 88 Cb 1.03 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.66 2kjb h ALA 88 CO -0.71 0.15 -0.09 1.15 0.00 0.00 0.00 179.25 179.75 2kjb h THR 89 N 0.88 1.50 -0.84 0.00 2.02 0.06 -3.08 112.91 113.45 2kjb h THR 89 Ca 0.46 -1.61 0.17 0.00 0.77 0.00 0.00 66.41 66.20 2kjb h THR 89 Cb 0.46 2.52 -0.16 0.00 -1.74 0.00 0.00 68.15 69.23 2kjb h THR 89 CO -0.27 0.43 -0.18 0.23 0.37 0.00 0.00 175.52 176.10 2kjb n MET 90 N -4.68 -0.07 0.06 6.66 2.81 0.07 0.11 117.12 122.09 2kjb n MET 90 Ca -0.09 1.30 -0.14 0.00 -1.81 0.00 0.00 57.70 56.97 2kjb n MET 90 Cb 0.38 -1.96 -0.04 0.00 -0.71 0.00 0.00 33.22 30.89 2kjb n MET 90 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 2kjb h LEU 91 N 0.00 0.57 0.66 4.03 4.07 -1.64 -3.02 115.31 119.98 2kjb h LEU 91 Ca 0.41 -0.45 -0.03 0.00 0.08 0.00 0.00 57.88 57.89 2kjb h LEU 91 Cb 0.66 -0.17 0.01 0.00 1.08 0.00 0.00 40.66 42.23 2kjb h LEU 91 CO -0.85 1.24 -0.32 0.50 -1.08 0.00 0.00 178.44 177.93 2kjb h LYS 92 N 0.26 -0.85 -0.84 1.13 3.64 0.92 -1.87 116.57 118.95 2kjb h LYS 92 Ca -0.08 0.06 0.21 0.00 -1.27 0.00 0.00 60.65 59.57 2kjb h LYS 92 Cb 1.56 0.19 -0.05 0.00 -0.41 0.00 0.00 32.23 33.52 2kjb h LYS 92 CO 0.16 -0.57 0.58 -0.56 -2.27 0.00 0.00 179.45 176.79 2kjb h GLN 93 N -1.00 0.23 0.56 1.90 -0.00 -0.44 0.50 115.11 116.88 2kjb h GLN 93 Ca -0.09 -0.01 -0.03 0.00 -0.00 0.00 0.00 58.65 58.52 2kjb h GLN 93 Cb 0.68 -0.05 0.01 0.00 -0.00 0.00 0.00 27.48 28.11 2kjb h GLN 93 CO 0.15 0.16 -0.27 0.00 -0.00 0.00 0.00 178.83 178.86 2kjb h ALA 94 N 1.61 -0.76 0.00 0.06 0.00 -1.38 -2.87 119.26 115.92 2kjb h ALA 94 Ca 0.42 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 55.13 2kjb h ALA 94 Cb 1.28 0.29 0.00 0.00 0.00 0.00 0.00 17.79 19.36 2kjb h ALA 94 CO -0.10 -0.81 0.00 -0.89 0.00 0.00 0.00 179.25 177.45 2kjb n ILE 95 N -5.33 0.31 0.22 0.00 5.41 -0.72 -2.51 119.36 116.74 2kjb n ILE 95 Ca -0.12 0.08 -0.12 0.00 1.00 0.00 0.00 62.75 63.59 2kjb n ILE 95 Cb 0.34 -0.69 -0.06 0.00 -0.71 0.00 0.00 39.64 38.51 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 -0.55 -0.12 1.39 2.76 0.19 -3.31 115.15 115.51 2kjb h HIS 96 Ca 0.00 -0.01 -0.22 0.00 -2.20 0.00 0.00 60.37 57.94 2kjb h HIS 96 Cb 0.26 0.18 0.01 0.00 1.55 0.00 0.00 27.41 29.41 2kjb h HIS 96 CO 0.00 -0.25 -0.79 0.45 -1.30 0.00 0.00 177.93 176.03 2kjb h HIS 97 N -1.05 0.92 -0.81 5.26 3.86 -1.57 -3.47 115.15 118.29 2kjb h HIS 97 Ca -0.06 -0.42 -0.28 0.00 -1.16 0.00 0.00 60.37 58.45 2kjb h HIS 97 Cb 0.55 -0.14 -0.11 0.00 1.06 0.00 0.00 27.41 28.77 2kjb h HIS 97 CO 0.02 1.23 -0.26 0.00 0.86 0.00 0.00 177.93 179.78 2kjb n ALA 98 N -2.58 -0.21 -2.82 2.45 0.00 -1.04 -3.81 120.51 112.49 2kjb n ALA 98 Ca -0.07 0.22 -0.02 0.00 0.00 0.00 0.00 53.44 53.58 2kjb n ALA 98 Cb 0.75 -1.74 -0.02 0.00 0.00 0.00 0.00 19.45 18.44 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 -0.99 -4.99 -4.81 0.00 2.85 -1.26 -4.93 115.26 101.13 2kjb n ASN 99 Ca -0.14 1.16 -0.33 0.00 -0.11 0.00 0.00 54.58 55.15 2kjb n ASN 99 Cb 0.57 -4.03 -0.04 0.00 1.24 0.00 0.00 39.78 37.52 2kjb n ASN 99 CO 0.00 0.00 0.00 -1.00 -2.11 0.00 0.00 177.26 174.15 2kjb s HIS 100 N -0.89 3.11 0.59 1.20 3.76 -1.25 -4.98 115.29 116.83 2kjb s HIS 100 Ca -0.10 1.57 -0.16 0.00 -0.15 0.00 0.00 55.06 56.22 2kjb s HIS 100 Cb 0.01 -2.98 -0.14 0.00 1.11 0.00 0.00 32.58 30.58 2kjb s HIS 100 CO 0.52 -0.63 -0.29 -2.30 -0.85 0.00 0.00 174.74 171.19 2kjb n PRO 101 N -1.02 0.00 -4.14 8.40 -0.02 -1.26 -4.97 135.00 131.99 2kjb n PRO 101 Ca 0.08 0.00 -0.30 0.00 -2.02 0.00 0.00 63.50 61.27 2kjb n PRO 101 Cb 0.53 -0.91 -0.08 0.00 -0.02 0.00 0.00 33.50 33.02 2kjb n PRO 101 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 2kjb s LYS 102 N -1.17 2.50 0.00 -0.52 -2.85 -1.26 -5.28 119.74 111.15 2kjb s LYS 102 Ca 0.47 -0.88 0.00 0.00 -1.00 0.00 0.00 55.97 54.57 2kjb s LYS 102 Cb -0.37 -2.51 0.00 0.00 -2.06 0.00 0.00 37.83 32.90 2kjb s LYS 102 CO 0.64 0.53 0.35 0.39 0.10 0.00 0.00 175.35 177.37