#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 0.89 0.10 5.53 -2.24 -1.26 -4.83 114.28 112.46 2kjb n THR 10 Ca 0.00 -2.18 -0.15 0.00 -2.27 0.00 0.00 64.05 59.45 2kjb n THR 10 Cb 0.00 0.81 -0.14 0.00 -2.10 0.00 0.00 70.33 68.90 2kjb n THR 10 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 2kjb h ASP 11 N 1.67 0.38 0.09 3.42 3.58 -2.06 -1.58 116.42 121.92 2kjb h ASP 11 Ca -0.13 -0.41 -0.14 0.00 0.42 0.00 0.00 57.03 56.78 2kjb h ASP 11 Cb 1.55 -0.12 0.01 0.00 1.72 0.00 0.00 39.33 42.49 2kjb h ASP 11 CO 0.17 1.32 -0.63 0.71 -2.88 0.00 0.00 179.24 177.93 2kjb h THR 12 N 0.07 1.54 -0.07 2.25 1.35 -2.02 -3.35 112.91 112.69 2kjb h THR 12 Ca -0.12 -2.46 -0.02 0.00 -0.55 0.00 0.00 66.41 63.27 2kjb h THR 12 Cb 1.95 3.19 -0.00 0.00 -1.73 0.00 0.00 68.15 71.56 2kjb h THR 12 CO 0.20 0.67 -0.02 -0.07 -0.25 0.00 0.00 175.52 176.04 2kjb h LEU 13 N -0.58 0.13 -1.61 3.87 3.38 -1.90 -2.95 115.31 115.65 2kjb h LEU 13 Ca -0.12 -0.38 0.51 0.00 0.09 0.00 0.00 57.88 57.98 2kjb h LEU 13 Cb 1.44 -0.04 -0.11 0.00 0.09 0.00 0.00 40.66 42.04 2kjb h LEU 13 CO 0.08 0.48 1.10 1.21 0.09 0.00 0.00 178.44 181.41 2kjb n GLU 14 N -4.81 -0.02 0.27 1.13 2.13 -0.59 -0.28 120.64 118.47 2kjb n GLU 14 Ca -0.07 1.16 -0.11 0.00 0.66 0.00 0.00 57.16 58.80 2kjb n GLU 14 Cb 0.23 -2.44 -0.05 0.00 0.27 0.00 0.00 31.44 29.45 2kjb n GLU 14 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 2kjb h ARG 15 N 0.00 -0.67 -0.53 5.31 2.47 -1.64 -2.41 114.38 116.91 2kjb h ARG 15 Ca 0.89 0.05 0.15 0.00 -1.26 0.00 0.00 59.98 59.81 2kjb h ARG 15 Cb 3.20 0.15 -0.02 0.00 -1.65 0.00 0.00 29.97 31.65 2kjb h ARG 15 CO -0.26 -0.45 0.66 0.28 0.56 0.00 0.00 179.97 180.76 2kjb h VAL 16 N -0.86 0.22 -0.04 2.04 2.07 -0.73 0.88 116.25 119.83 2kjb h VAL 16 Ca -0.07 0.00 -0.19 0.00 0.82 0.00 0.00 66.70 67.25 2kjb h VAL 16 Cb 0.53 0.45 -0.00 0.00 -1.52 0.00 0.00 31.29 30.75 2kjb h VAL 16 CO 0.12 0.00 -0.80 0.74 0.02 0.00 0.00 177.57 177.64 2kjb h THR 17 N 0.00 1.41 -0.57 2.57 2.02 -1.08 -3.15 112.91 114.11 2kjb h THR 17 Ca 0.25 -2.31 -0.10 0.00 0.77 0.00 0.00 66.41 65.02 2kjb h THR 17 Cb 1.57 2.26 -0.02 0.00 -1.74 0.00 0.00 68.15 70.22 2kjb h THR 17 CO -0.00 0.69 -0.05 -0.08 0.37 0.00 0.00 175.52 176.44 2kjb h GLU 18 N 0.22 1.04 0.26 6.66 4.81 0.13 -1.18 114.58 126.51 2kjb h GLU 18 Ca -0.04 -0.35 -0.01 0.00 -0.13 0.00 0.00 59.36 58.82 2kjb h GLU 18 Cb 1.40 -0.08 -0.00 0.00 0.63 0.00 0.00 28.75 30.70 2kjb h GLU 18 CO 0.13 1.05 -0.16 0.82 -0.73 0.00 0.00 179.01 180.12 2kjb h ILE 19 N 0.94 0.00 -0.97 2.32 2.04 -1.49 0.19 117.51 120.54 2kjb h ILE 19 Ca 0.16 0.00 0.15 0.00 1.00 0.00 0.00 64.86 66.17 2kjb h ILE 19 Cb 0.61 0.00 -0.09 0.00 -0.74 0.00 0.00 36.82 36.61 2kjb h ILE 19 CO 0.04 0.00 0.61 -0.26 0.00 0.00 0.00 178.15 178.54 2kjb h PHE 20 N -0.39 1.00 -0.51 1.37 0.04 -1.61 0.13 116.94 116.97 2kjb h PHE 20 Ca -0.03 0.03 -0.03 0.00 2.80 0.00 0.00 57.97 60.74 2kjb h PHE 20 Cb 0.31 -0.31 -0.02 0.00 2.20 0.00 0.00 35.95 38.13 2kjb h PHE 20 CO 0.03 0.33 0.20 -0.22 -0.60 0.00 0.00 178.31 178.05 2kjb h LYS 21 N 0.81 0.73 -0.76 1.51 3.64 -0.98 -2.60 116.57 118.92 2kjb h LYS 21 Ca 0.51 -0.11 0.17 0.00 -1.27 0.00 0.00 60.65 59.95 2kjb h LYS 21 Cb 0.73 -0.13 -0.11 0.00 -0.41 0.00 0.00 32.23 32.30 2kjb h LYS 21 CO -0.28 0.61 0.22 0.00 -2.27 0.00 0.00 179.45 177.73 2kjb h ALA 22 N 1.50 1.04 -2.18 5.00 0.00 0.22 -3.42 119.26 121.42 2kjb h ALA 22 Ca 0.18 0.16 -0.54 0.00 0.00 0.00 0.00 54.91 54.71 2kjb h ALA 22 Cb 0.15 0.20 0.21 0.00 0.00 0.00 0.00 17.79 18.36 2kjb h ALA 22 CO -0.02 -0.32 -0.79 1.28 0.00 0.00 0.00 179.25 179.40 2kjb n LEU 23 N -5.12 -1.17 0.00 0.00 4.77 -0.98 -4.91 117.00 109.58 2kjb n LEU 23 Ca 0.15 0.35 0.00 0.00 -0.03 0.00 0.00 56.01 56.48 2kjb n LEU 23 Cb 0.48 -1.12 0.00 0.00 -2.33 0.00 0.00 43.42 40.45 2kjb n LEU 23 CO 0.13 -4.01 0.00 0.61 -1.33 0.00 0.00 177.39 172.79 2kjb n GLY 24 N 1.90 0.18 3.84 -0.72 0.00 -1.26 -5.07 105.19 104.06 2kjb n GLY 24 Ca 0.06 0.35 -0.32 0.00 0.00 0.00 0.00 46.02 46.11 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 1.85 6.69 -0.00 1.61 1.01 -1.26 -5.00 116.67 121.57 2kjb s ASP 25 Ca 0.00 1.54 -0.25 0.00 0.71 0.00 0.00 52.55 54.55 2kjb s ASP 25 Cb 0.00 -2.49 -0.19 0.00 1.01 0.00 0.00 42.92 41.25 2kjb s ASP 25 CO 0.00 -0.50 1.30 1.88 0.21 0.00 0.00 175.17 178.06 2kjb h TYR 26 N 1.24 -0.10 -0.24 4.23 -1.99 -2.04 -2.87 116.97 115.20 2kjb h TYR 26 Ca -0.47 -0.00 0.07 0.00 2.00 0.00 0.00 58.73 60.32 2kjb h TYR 26 Cb 1.18 0.03 -0.01 0.00 2.00 0.00 0.00 36.73 39.94 2kjb h TYR 26 CO 0.63 0.29 0.94 0.09 -0.00 0.00 0.00 178.16 180.10 2kjb n ASN 27 N -4.95 0.00 0.15 3.88 3.02 -1.26 -0.56 115.26 115.54 2kjb n ASN 27 Ca -0.08 0.50 -0.12 0.00 -0.03 0.00 0.00 54.58 54.85 2kjb n ASN 27 Cb 0.23 -0.06 -0.07 0.00 -0.61 0.00 0.00 39.78 39.27 2kjb n ASN 27 CO 0.00 0.00 0.00 -0.09 -2.62 0.00 0.00 177.26 174.55 2kjb h ARG 28 N 0.00 -0.60 -0.81 3.52 2.43 -1.91 -2.06 114.38 114.96 2kjb h ARG 28 Ca 0.11 0.04 0.19 0.00 -0.81 0.00 0.00 59.98 59.51 2kjb h ARG 28 Cb 1.98 0.14 -0.15 0.00 -0.42 0.00 0.00 29.97 31.52 2kjb h ARG 28 CO -0.00 -0.40 -0.04 0.82 -1.51 0.00 0.00 179.97 178.84 2kjb h ILE 29 N -0.62 0.24 -0.03 1.20 2.04 -1.05 -0.77 117.51 118.52 2kjb h ILE 29 Ca -0.03 -0.02 0.01 0.00 1.00 0.00 0.00 64.86 65.82 2kjb h ILE 29 Cb 0.56 0.18 -0.02 0.00 -0.74 0.00 0.00 36.82 36.80 2kjb h ILE 29 CO -0.10 0.01 -0.21 0.03 0.00 0.00 0.00 178.15 177.88 2kjb h ARG 30 N 0.06 -0.23 -0.76 2.37 3.08 -1.54 0.17 114.38 117.53 2kjb h ARG 30 Ca 0.44 0.02 0.18 0.00 0.07 0.00 0.00 59.98 60.68 2kjb h ARG 30 Cb 0.78 0.05 -0.12 0.00 0.08 0.00 0.00 29.97 30.76 2kjb h ARG 30 CO -0.75 -0.16 0.12 0.82 -1.07 0.00 0.00 179.97 178.93 2kjb h ILE 31 N -0.24 0.41 -0.99 2.04 2.04 -0.63 0.36 117.51 120.50 2kjb h ILE 31 Ca 0.01 -0.07 0.14 0.00 1.00 0.00 0.00 64.86 65.94 2kjb h ILE 31 Cb 0.27 0.21 -0.09 0.00 -0.74 0.00 0.00 36.82 36.47 2kjb h ILE 31 CO -0.16 0.03 0.62 -0.03 0.00 0.00 0.00 178.15 178.61 2kjb h MET 32 N 0.19 0.89 0.50 2.37 4.05 -0.27 0.34 114.93 123.00 2kjb h MET 32 Ca 0.43 -0.05 -0.02 0.00 -0.28 0.00 0.00 59.70 59.78 2kjb h MET 32 Cb 0.78 -0.20 -0.01 0.00 -0.80 0.00 0.00 31.60 31.37 2kjb h MET 32 CO -0.59 0.59 -0.32 1.49 0.23 0.00 0.00 176.91 178.30 2kjb h GLU 33 N 0.92 -0.76 -0.07 0.39 4.81 0.17 0.35 114.58 120.40 2kjb h GLU 33 Ca 0.51 0.05 -0.05 0.00 -0.13 0.00 0.00 59.36 59.75 2kjb h GLU 33 Cb 0.59 0.17 -0.01 0.00 0.63 0.00 0.00 28.75 30.14 2kjb h GLU 33 CO -0.30 -0.51 -0.18 1.25 -0.73 0.00 0.00 179.01 178.54 2kjb h LEU 34 N -0.79 0.10 -0.36 1.64 5.85 -1.07 -1.25 115.31 119.43 2kjb h LEU 34 Ca -0.06 -0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.64 2kjb h LEU 34 Cb 0.65 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 41.65 2kjb h LEU 34 CO 0.04 0.29 0.00 0.25 -0.34 0.00 0.00 178.44 178.69 2kjb h LEU 35 N 0.10 0.00 -2.39 2.25 7.12 0.18 -2.15 115.31 120.42 2kjb h LEU 35 Ca 0.02 0.00 0.00 0.00 0.13 0.00 0.00 57.88 58.03 2kjb h LEU 35 Cb 0.38 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 40.51 2kjb h LEU 35 CO 0.03 0.00 0.00 -0.24 -0.13 0.00 0.00 178.44 178.10 2kjb n SER 36 N -2.60 3.61 0.03 1.25 2.88 0.12 -4.55 113.62 114.36 2kjb n SER 36 Ca 0.04 -2.35 0.00 0.00 -1.33 0.00 0.00 58.87 55.23 2kjb n SER 36 Cb 0.40 -0.50 0.00 0.00 -0.75 0.00 0.00 64.21 63.36 2kjb n SER 36 CO 0.00 0.00 0.00 0.52 -1.23 0.00 0.00 175.04 174.33 2kjb n VAL 37 N 0.71 0.08 -4.35 2.46 0.31 -1.09 -5.05 118.33 111.40 2kjb n VAL 37 Ca 0.19 0.02 -0.28 0.00 -0.01 0.00 0.00 64.34 64.26 2kjb n VAL 37 Cb 0.69 -0.37 -0.11 0.00 -0.91 0.00 0.00 33.84 33.14 2kjb n VAL 37 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 2kjb s SER 38 N -4.49 3.76 -0.16 4.52 0.01 -0.83 -5.13 113.70 111.38 2kjb s SER 38 Ca 0.00 -0.70 -0.02 0.00 1.31 0.00 0.00 55.95 56.54 2kjb s SER 38 Cb 0.00 -0.45 -0.02 0.00 0.21 0.00 0.00 66.02 65.76 2kjb s SER 38 CO 0.00 0.14 -0.07 -1.61 0.41 0.00 0.00 173.24 172.11 2kjb s GLU 39 N -2.50 3.51 0.20 12.44 2.02 -1.26 -4.27 118.70 128.83 2kjb s GLU 39 Ca 0.20 -0.60 0.03 0.00 0.02 0.00 0.00 54.97 54.62 2kjb s GLU 39 Cb -0.09 -2.83 -0.01 0.00 0.10 0.00 0.00 34.13 31.30 2kjb s GLU 39 CO 0.11 0.14 0.11 0.00 0.02 0.00 0.00 175.26 175.64 2kjb n ALA 40 N 3.79 0.34 -1.08 5.21 0.00 -1.26 -5.12 120.51 122.39 2kjb n ALA 40 Ca -0.18 -1.09 -0.16 0.00 0.00 0.00 0.00 53.44 52.02 2kjb n ALA 40 Cb 0.52 0.79 0.20 0.00 0.00 0.00 0.00 19.45 20.97 2kjb n ALA 40 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2kjb n SER 41 N -2.00 -1.82 0.00 0.00 2.88 -1.26 -4.69 113.62 106.74 2kjb n SER 41 Ca -0.00 -1.05 -0.17 0.00 -1.33 0.00 0.00 58.87 56.31 2kjb n SER 41 Cb 0.33 -0.81 -0.11 0.00 -0.75 0.00 0.00 64.21 62.87 2kjb n SER 41 CO 0.00 0.00 0.00 -0.37 -1.23 0.00 0.00 175.04 173.44 2kjb h VAL 42 N -2.47 1.42 0.00 2.46 -1.51 -2.01 -3.30 116.25 110.84 2kjb h VAL 42 Ca -0.33 -2.07 0.00 0.00 -1.23 0.00 0.00 66.70 63.07 2kjb h VAL 42 Cb 1.01 2.58 0.00 0.00 -2.13 0.00 0.00 31.29 32.75 2kjb h VAL 42 CO 0.22 0.60 0.00 0.61 -1.23 0.00 0.00 177.57 177.77 2kjb n GLY 43 N 1.05 -0.67 0.03 5.19 0.00 -1.26 -3.20 105.19 106.34 2kjb n GLY 43 Ca -0.10 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 45.92 2kjb n GLY 43 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 2kjb n HIS 44 N -1.55 0.00 -0.27 1.61 -0.00 -1.26 0.60 115.22 114.35 2kjb n HIS 44 Ca 0.00 0.11 -0.01 0.00 -0.00 0.00 0.00 57.72 57.82 2kjb n HIS 44 Cb 0.00 -0.53 0.11 0.00 -0.00 0.00 0.00 29.99 29.57 2kjb n HIS 44 CO 0.00 0.00 0.00 0.97 -0.00 0.00 0.00 176.34 177.31 2kjb h ILE 45 N 0.00 1.03 -0.17 1.59 2.10 -1.69 0.21 117.51 120.58 2kjb h ILE 45 Ca 0.03 -0.30 -0.10 0.00 1.08 0.00 0.00 64.86 65.58 2kjb h ILE 45 Cb 0.05 0.10 -0.00 0.00 -1.09 0.00 0.00 36.82 35.88 2kjb h ILE 45 CO -0.09 0.16 -0.28 -1.28 -1.08 0.00 0.00 178.15 175.58 2kjb h SER 46 N 0.86 0.54 0.00 2.19 0.87 1.72 -0.67 113.55 119.06 2kjb h SER 46 Ca 0.33 -0.53 0.00 0.00 -1.23 0.00 0.00 61.79 60.35 2kjb h SER 46 Cb 0.14 -0.15 0.00 0.00 -0.44 0.00 0.00 62.40 61.94 2kjb h SER 46 CO -0.16 0.97 0.00 1.57 -0.53 0.00 0.00 176.83 178.68 2kjb n HIS 47 N -4.39 0.00 -0.28 2.24 -0.00 0.53 0.11 115.22 113.43 2kjb n HIS 47 Ca -0.06 0.00 0.08 0.00 -0.00 0.00 0.00 57.72 57.74 2kjb n HIS 47 Cb 0.46 -0.41 0.23 0.00 -0.00 0.00 0.00 29.99 30.28 2kjb n HIS 47 CO 0.00 0.00 0.00 1.96 -0.00 0.00 0.00 176.34 178.30 2kjb h GLN 48 N 0.00 0.43 -1.29 1.57 4.20 -0.76 0.32 115.11 119.58 2kjb h GLN 48 Ca 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.68 2kjb h GLN 48 Cb 0.00 -0.10 0.00 0.00 0.30 0.00 0.00 27.48 27.68 2kjb h GLN 48 CO 0.00 0.28 0.00 -0.11 -0.67 0.00 0.00 178.83 178.33 2kjb n LEU 49 N -5.01 3.29 -2.01 1.46 7.94 -0.26 -4.86 117.00 117.55 2kjb n LEU 49 Ca 0.17 -1.59 -0.11 0.00 -1.11 0.00 0.00 56.01 53.37 2kjb n LEU 49 Cb 0.50 -0.60 0.01 0.00 0.53 0.00 0.00 43.42 43.86 2kjb n LEU 49 CO 0.16 0.57 -0.08 0.59 -1.11 0.00 0.00 177.39 177.52 2kjb n ASN 50 N 0.77 -1.63 -3.70 1.96 4.13 0.11 -4.86 115.26 112.05 2kjb n ASN 50 Ca 0.00 -0.11 -0.14 0.00 1.68 0.00 0.00 54.58 56.02 2kjb n ASN 50 Cb 0.46 -0.49 -0.09 0.00 -1.54 0.00 0.00 39.78 38.13 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 -1.21 0.08 -0.53 3.41 1.02 0.30 -5.01 118.68 116.73 2kjb s LEU 51 Ca 0.09 0.94 -0.28 0.00 0.02 0.00 0.00 54.13 54.91 2kjb s LEU 51 Cb -0.01 1.75 0.00 0.00 0.02 0.00 0.00 46.19 47.95 2kjb s LEU 51 CO 0.27 -0.22 1.57 -0.44 0.02 0.00 0.00 176.35 177.55 2kjb s SER 52 N 0.07 5.92 0.65 2.29 0.01 -1.26 -4.11 113.70 117.26 2kjb s SER 52 Ca -0.02 0.46 0.14 0.00 1.31 0.00 0.00 55.95 57.84 2kjb s SER 52 Cb -0.03 -2.54 0.67 0.00 0.21 0.00 0.00 66.02 64.33 2kjb s SER 52 CO 0.01 -1.84 1.35 0.06 0.41 0.00 0.00 173.24 173.23 2kjb h GLN 53 N 12.14 0.00 -0.94 12.44 3.07 -1.94 0.44 115.11 140.32 2kjb h GLN 53 Ca -0.28 0.00 0.13 0.00 0.09 0.00 0.00 58.65 58.60 2kjb h GLN 53 Cb 1.12 0.00 -0.08 0.00 0.08 0.00 0.00 27.48 28.60 2kjb h GLN 53 CO 1.16 0.00 0.60 1.03 0.09 0.00 0.00 178.83 181.71 2kjb h SER 54 N 0.00 0.78 0.07 0.06 0.87 -2.01 -2.47 113.55 110.85 2kjb h SER 54 Ca 0.09 0.04 -0.11 0.00 -1.23 0.00 0.00 61.79 60.59 2kjb h SER 54 Cb 1.75 -0.11 0.01 0.00 -0.44 0.00 0.00 62.40 63.60 2kjb h SER 54 CO -0.00 0.40 -0.52 0.78 -0.53 0.00 0.00 176.83 176.96 2kjb h ASN 55 N 0.83 0.24 0.00 6.23 4.21 -0.50 -3.33 115.58 123.26 2kjb h ASN 55 Ca 0.47 -0.95 0.00 0.00 1.21 0.00 0.00 56.30 57.03 2kjb h ASN 55 Cb 0.61 -0.08 0.00 0.00 -1.12 0.00 0.00 38.32 37.73 2kjb h ASN 55 CO -0.23 1.24 0.00 0.52 -1.29 0.00 0.00 177.43 177.67 2kjb n VAL 56 N -4.34 0.00 -0.38 2.81 0.31 -0.95 0.25 118.33 116.03 2kjb n VAL 56 Ca -0.14 0.89 0.33 0.00 -0.01 0.00 0.00 64.34 65.41 2kjb n VAL 56 Cb 0.67 -1.37 0.55 0.00 -0.91 0.00 0.00 33.84 32.78 2kjb n VAL 56 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 2kjb n SER 57 N -0.85 0.17 0.08 4.52 2.88 -1.11 0.43 113.62 119.75 2kjb n SER 57 Ca 0.00 1.12 -0.10 0.00 -1.33 0.00 0.00 58.87 58.56 2kjb n SER 57 Cb 0.00 -0.55 -0.05 0.00 -0.75 0.00 0.00 64.21 62.86 2kjb n SER 57 CO 0.00 0.00 0.00 -0.74 -1.23 0.00 0.00 175.04 173.07 2kjb h HIS 58 N 0.00 0.30 0.00 0.66 6.17 -0.08 -3.23 115.15 118.97 2kjb h HIS 58 Ca 0.71 -0.18 0.00 0.00 0.71 0.00 0.00 60.37 61.61 2kjb h HIS 58 Cb 2.30 -0.03 0.00 0.00 2.52 0.00 0.00 27.41 32.20 2kjb h HIS 58 CO -0.00 1.05 0.00 0.94 0.71 0.00 0.00 177.93 180.62 2kjb n GLN 59 N -3.59 0.00 -0.25 5.26 7.27 1.47 -3.42 117.38 124.11 2kjb n GLN 59 Ca -0.04 0.25 0.09 0.00 0.07 0.00 0.00 57.00 57.36 2kjb n GLN 59 Cb 0.87 -1.13 0.18 0.00 2.41 0.00 0.00 30.24 32.57 2kjb n GLN 59 CO 0.00 0.00 0.00 1.28 0.07 0.00 0.00 177.06 178.41 2kjb n LEU 60 N -1.25 -0.14 -0.27 1.69 4.77 -0.91 -0.12 117.00 120.78 2kjb n LEU 60 Ca 0.00 1.23 -0.07 0.00 -0.03 0.00 0.00 56.01 57.14 2kjb n LEU 60 Cb 0.00 -0.42 -0.06 0.00 -2.33 0.00 0.00 43.42 40.60 2kjb n LEU 60 CO 0.00 -1.22 0.39 1.17 -1.33 0.00 0.00 177.39 176.40 2kjb n LYS 61 N -5.04 -0.28 0.00 3.23 4.81 -1.22 -0.32 118.16 119.34 2kjb n LYS 61 Ca 0.15 1.14 0.00 0.00 -0.87 0.00 0.00 58.31 58.73 2kjb n LYS 61 Cb 0.50 -1.68 0.00 0.00 0.02 0.00 0.00 35.03 33.87 2kjb n LYS 61 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 2kjb n LEU 62 N -4.55 0.00 -0.14 3.14 7.94 0.83 -1.80 117.00 122.42 2kjb n LEU 62 Ca 0.01 0.34 -0.04 0.00 -1.11 0.00 0.00 56.01 55.21 2kjb n LEU 62 Cb 0.17 0.00 -0.03 0.00 0.53 0.00 0.00 43.42 44.08 2kjb n LEU 62 CO -0.10 0.00 0.17 0.18 -1.11 0.00 0.00 177.39 176.52 2kjb n LEU 63 N -0.46 -0.35 -0.35 -1.96 4.32 -1.08 0.18 117.00 117.31 2kjb n LEU 63 Ca 0.00 0.60 -0.08 0.00 -0.02 0.00 0.00 56.01 56.51 2kjb n LEU 63 Cb 0.00 -0.08 -0.05 0.00 -1.62 0.00 0.00 43.42 41.67 2kjb n LEU 63 CO 0.00 -0.48 0.53 0.50 -1.22 0.00 0.00 177.39 176.72 2kjb h LYS 64 N 0.00 -0.07 -0.02 3.23 3.64 -0.60 2.08 116.57 124.83 2kjb h LYS 64 Ca 0.05 0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.44 2kjb h LYS 64 Cb 0.13 0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 31.97 2kjb h LYS 64 CO -0.31 -0.05 0.05 1.03 -2.27 0.00 0.00 179.45 177.90 2kjb h SER 65 N -0.07 0.00 1.97 4.20 0.87 0.28 0.21 113.55 121.00 2kjb h SER 65 Ca 0.21 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.77 2kjb h SER 65 Cb 0.51 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.47 2kjb h SER 65 CO -0.88 0.00 0.00 0.58 -0.53 0.00 0.00 176.83 176.00 2kjb h VAL 66 N 0.00 0.00 0.00 2.23 2.07 0.45 -3.47 116.25 117.53 2kjb h VAL 66 Ca 0.01 -0.98 0.00 0.00 0.82 0.00 0.00 66.70 66.55 2kjb h VAL 66 Cb 0.11 1.98 0.00 0.00 -1.52 0.00 0.00 31.29 31.86 2kjb h VAL 66 CO -0.00 0.00 0.00 1.41 0.02 0.00 0.00 177.57 179.00 2kjb n HIS 67 N -3.09 0.00 0.01 1.57 8.25 0.72 -4.95 115.22 117.74 2kjb n HIS 67 Ca 0.04 0.00 -0.13 0.00 -0.26 0.00 0.00 57.72 57.37 2kjb n HIS 67 Cb 0.52 0.00 -0.09 0.00 1.12 0.00 0.00 29.99 31.54 2kjb n HIS 67 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 2kjb h LEU 68 N 0.00 -0.03 -9.81 2.41 3.38 -1.73 -3.45 115.31 106.07 2kjb h LEU 68 Ca 0.00 -0.36 -0.52 0.00 0.09 0.00 0.00 57.88 57.09 2kjb h LEU 68 Cb 0.00 0.01 -0.06 0.00 0.09 0.00 0.00 40.66 40.70 2kjb h LEU 68 CO 0.00 0.35 -0.55 0.68 0.09 0.00 0.00 178.44 179.00 2kjb s VAL 69 N -4.67 3.98 -0.13 1.22 -7.23 -1.26 -4.76 120.40 107.55 2kjb s VAL 69 Ca -0.15 -1.57 -0.01 0.00 -1.81 0.00 0.00 61.98 58.45 2kjb s VAL 69 Cb 0.03 -3.20 0.03 0.00 0.56 0.00 0.00 36.38 33.80 2kjb s VAL 69 CO 0.66 -0.33 -0.06 -0.75 -0.31 0.00 0.00 175.10 174.31 2kjb s LYS 70 N -3.81 1.41 0.68 4.82 2.20 -1.20 -4.56 119.74 119.27 2kjb s LYS 70 Ca 0.34 -0.31 -0.11 0.00 -0.36 0.00 0.00 55.97 55.52 2kjb s LYS 70 Cb -0.07 -1.69 -0.00 0.00 -1.51 0.00 0.00 37.83 34.56 2kjb s LYS 70 CO 0.23 -0.33 1.05 0.00 -0.36 0.00 0.00 175.35 175.95 2kjb s ALA 71 N 1.71 2.80 -0.03 3.13 0.00 -1.26 -3.14 121.76 124.96 2kjb s ALA 71 Ca 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 51.96 51.98 2kjb s ALA 71 Cb -0.13 -3.13 0.02 0.00 0.00 0.00 0.00 23.12 19.87 2kjb s ALA 71 CO -0.08 -1.08 0.06 0.15 0.00 0.00 0.00 175.76 174.81 2kjb s LYS 72 N -5.11 0.02 -0.13 0.00 1.02 -1.17 -4.96 119.74 109.41 2kjb s LYS 72 Ca 0.57 0.19 -0.02 0.00 0.02 0.00 0.00 55.97 56.73 2kjb s LYS 72 Cb -0.13 -0.15 -0.03 0.00 -0.52 0.00 0.00 37.83 37.01 2kjb s LYS 72 CO 0.54 -0.12 -0.05 1.03 -0.92 0.00 0.00 175.35 175.83 2kjb s ARG 73 N 0.76 3.38 -0.31 1.68 0.52 -1.26 -2.00 118.95 121.72 2kjb s ARG 73 Ca -0.06 -0.54 0.01 0.00 -0.52 0.00 0.00 55.73 54.62 2kjb s ARG 73 Cb -0.09 -2.79 0.19 0.00 0.52 0.00 0.00 34.95 32.78 2kjb s ARG 73 CO -0.03 0.37 0.73 -1.14 0.02 0.00 0.00 175.30 175.25 2kjb s GLN 74 N 0.01 0.47 0.00 3.54 0.74 -1.26 -5.03 119.66 118.12 2kjb s GLN 74 Ca -0.00 0.33 0.00 0.00 0.05 0.00 0.00 55.36 55.74 2kjb s GLN 74 Cb -0.13 0.18 0.00 0.00 1.10 0.00 0.00 33.01 34.15 2kjb s GLN 74 CO 0.03 -0.83 0.00 0.41 -0.55 0.00 0.00 175.29 174.35 2kjb n GLY 75 N 5.16 1.92 0.00 2.59 0.00 -1.26 -4.73 105.19 108.87 2kjb n GLY 75 Ca 0.07 -0.60 0.00 0.00 0.00 0.00 0.00 46.02 45.49 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 -1.00 1.61 7.27 -1.26 -5.12 117.38 118.88 2kjb n GLN 76 Ca 0.00 0.00 -0.34 0.00 0.07 0.00 0.00 57.00 56.73 2kjb n GLN 76 Cb 0.00 0.00 0.11 0.00 2.41 0.00 0.00 30.24 32.76 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 0.00 -0.83 -4.46 1.69 2.88 -1.26 -4.97 113.62 106.67 2kjb n SER 77 Ca 0.00 0.48 -0.37 0.00 -1.33 0.00 0.00 58.87 57.65 2kjb n SER 77 Cb 0.00 -1.31 -0.12 0.00 -0.75 0.00 0.00 64.21 62.03 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 -3.59 3.68 -0.31 -1.46 1.00 -1.26 -4.20 119.30 113.16 2kjb s MET 78 Ca 0.64 -0.46 -0.17 0.00 0.00 0.00 0.00 55.69 55.70 2kjb s MET 78 Cb -0.27 -3.34 -0.02 0.00 0.00 0.00 0.00 34.83 31.19 2kjb s MET 78 CO 0.60 -0.18 0.44 0.42 0.00 0.00 0.00 175.02 176.30 2kjb s ILE 79 N 1.60 5.10 0.81 2.53 1.01 -0.85 -4.77 121.20 126.63 2kjb s ILE 79 Ca 0.06 0.45 -0.11 0.00 0.00 0.00 0.00 60.65 61.05 2kjb s ILE 79 Cb -0.15 -3.83 0.07 0.00 0.01 0.00 0.00 42.46 38.56 2kjb s ILE 79 CO 0.04 -0.03 1.09 -0.31 0.00 0.00 0.00 174.94 175.74 2kjb s TYR 80 N 2.21 2.76 0.00 3.97 1.51 -1.26 -3.05 117.35 123.49 2kjb s TYR 80 Ca 0.17 1.19 0.00 0.00 -1.01 0.00 0.00 57.07 57.42 2kjb s TYR 80 Cb -0.16 -3.11 0.00 0.00 -0.11 0.00 0.00 41.96 38.58 2kjb s TYR 80 CO 0.11 -1.84 0.00 0.45 -1.11 0.00 0.00 175.55 173.16 2kjb n SER 81 N -3.49 0.00 -4.72 2.29 2.88 -1.19 -4.90 113.62 104.50 2kjb n SER 81 Ca 0.07 0.00 -0.29 0.00 -1.33 0.00 0.00 58.87 57.32 2kjb n SER 81 Cb 0.56 0.00 0.16 0.00 -0.75 0.00 0.00 64.21 64.17 2kjb n SER 81 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 2kjb s LEU 82 N 0.00 1.86 0.00 2.46 1.43 -1.26 -3.27 118.68 119.90 2kjb s LEU 82 Ca 0.00 1.19 0.00 0.00 -1.03 0.00 0.00 54.13 54.29 2kjb s LEU 82 Cb 0.00 -3.47 0.00 0.00 0.03 0.00 0.00 46.19 42.75 2kjb s LEU 82 CO 0.00 -2.85 0.00 0.47 0.23 0.00 0.00 176.35 174.20 2kjb n ASP 83 N -3.99 2.34 -4.38 2.29 9.92 -1.26 -4.91 116.55 116.55 2kjb n ASP 83 Ca 0.06 0.00 -0.46 0.00 -0.53 0.00 0.00 54.79 53.86 2kjb n ASP 83 Cb 0.57 0.13 -0.02 0.00 -0.64 0.00 0.00 41.12 41.16 2kjb n ASP 83 CO 0.00 0.00 0.00 -1.81 0.13 0.00 0.00 177.20 175.52 2kjb s ASP 84 N -2.79 6.73 0.24 -2.24 1.11 -1.26 -4.86 116.67 113.61 2kjb s ASP 84 Ca 0.00 -2.45 0.11 0.00 0.18 0.00 0.00 52.55 50.39 2kjb s ASP 84 Cb 0.00 -2.29 0.58 0.00 1.07 0.00 0.00 42.92 42.28 2kjb s ASP 84 CO 0.00 -0.77 1.21 2.30 1.18 0.00 0.00 175.17 179.09 2kjb n ILE 85 N 4.59 0.82 0.24 0.77 -5.35 -1.26 -2.08 119.36 117.09 2kjb n ILE 85 Ca 0.19 0.68 -0.18 0.00 -0.27 0.00 0.00 62.75 63.17 2kjb n ILE 85 Cb 0.48 -1.68 -0.10 0.00 -1.74 0.00 0.00 39.64 36.60 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 -1.41 -0.73 4.28 3.86 -1.99 -1.12 115.15 118.04 2kjb h HIS 86 Ca 0.00 0.02 0.15 0.00 -1.16 0.00 0.00 60.37 59.38 2kjb h HIS 86 Cb 0.48 0.56 -0.11 0.00 1.06 0.00 0.00 27.41 29.41 2kjb h HIS 86 CO 0.00 -0.64 0.20 0.28 0.86 0.00 0.00 177.93 178.63 2kjb h VAL 87 N -0.93 0.55 -0.35 2.45 2.07 -1.84 0.60 116.25 118.79 2kjb h VAL 87 Ca -0.04 -0.10 0.06 0.00 0.82 0.00 0.00 66.70 67.44 2kjb h VAL 87 Cb 0.84 0.22 -0.06 0.00 -1.52 0.00 0.00 31.29 30.76 2kjb h VAL 87 CO -0.12 0.06 -0.02 0.00 0.02 0.00 0.00 177.57 177.50 2kjb h ALA 88 N 1.59 0.30 -0.30 1.67 0.00 -1.54 0.38 119.26 121.36 2kjb h ALA 88 Ca 0.41 0.11 -0.12 0.00 0.00 0.00 0.00 54.91 55.31 2kjb h ALA 88 Cb 0.69 0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 2kjb h ALA 88 CO -0.48 -0.41 -0.29 1.15 0.00 0.00 0.00 179.25 179.22 2kjb h THR 89 N 0.08 1.30 -0.31 0.00 2.02 0.18 -2.76 112.91 113.41 2kjb h THR 89 Ca 0.17 -1.45 0.07 0.00 0.77 0.00 0.00 66.41 65.97 2kjb h THR 89 Cb 0.24 1.54 -0.06 0.00 -1.74 0.00 0.00 68.15 68.13 2kjb h THR 89 CO -0.30 0.47 -0.10 -0.03 0.37 0.00 0.00 175.52 175.92 2kjb h MET 90 N 0.48 -0.04 -0.31 6.66 4.05 0.70 -1.19 114.93 125.28 2kjb h MET 90 Ca 0.05 0.00 0.02 0.00 -0.28 0.00 0.00 59.70 59.50 2kjb h MET 90 Cb 0.86 0.01 -0.03 0.00 -0.80 0.00 0.00 31.60 31.64 2kjb h MET 90 CO 0.07 -0.02 0.14 1.25 0.23 0.00 0.00 176.91 178.58 2kjb h LEU 91 N -0.04 0.19 -1.05 3.39 5.85 -0.94 -1.78 115.31 120.94 2kjb h LEU 91 Ca 0.16 0.02 0.16 0.00 0.84 0.00 0.00 57.88 59.05 2kjb h LEU 91 Cb 0.27 -0.02 -0.09 0.00 0.37 0.00 0.00 40.66 41.20 2kjb h LEU 91 CO -0.34 0.15 0.62 0.50 -0.34 0.00 0.00 178.44 179.02 2kjb h LYS 92 N 0.30 0.82 -0.44 1.25 3.64 -1.06 -0.25 116.57 120.83 2kjb h LYS 92 Ca 0.13 -0.05 -0.06 0.00 -1.27 0.00 0.00 60.65 59.40 2kjb h LYS 92 Cb 0.06 -0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 31.68 2kjb h LYS 92 CO -0.10 0.54 0.02 1.96 -2.27 0.00 0.00 179.45 179.60 2kjb h GLN 93 N 0.84 0.76 -0.23 1.90 4.20 -0.44 0.34 115.11 122.48 2kjb h GLN 93 Ca 0.53 -0.23 0.03 0.00 0.06 0.00 0.00 58.65 59.04 2kjb h GLN 93 Cb 0.73 -0.07 -0.03 0.00 0.30 0.00 0.00 27.48 28.41 2kjb h GLN 93 CO -0.31 0.82 0.06 0.00 -0.67 0.00 0.00 178.83 178.73 2kjb h ALA 94 N 0.92 0.25 0.00 3.87 0.00 -0.32 0.19 119.26 124.16 2kjb h ALA 94 Ca 0.13 0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.94 2kjb h ALA 94 Cb 0.46 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.26 2kjb h ALA 94 CO 0.02 -0.36 -0.63 0.82 0.00 0.00 0.00 179.25 179.10 2kjb h ILE 95 N 0.16 1.40 0.00 0.00 2.04 -1.19 -1.49 117.51 118.43 2kjb h ILE 95 Ca 0.10 -2.19 -0.09 0.00 1.00 0.00 0.00 64.86 63.68 2kjb h ILE 95 Cb 0.08 2.19 -0.01 0.00 -0.74 0.00 0.00 36.82 38.34 2kjb h ILE 95 CO -0.12 0.62 -0.45 -0.74 0.00 0.00 0.00 178.15 177.46 2kjb h HIS 96 N 0.00 0.00 0.00 1.37 2.76 0.36 -3.01 115.15 116.63 2kjb h HIS 96 Ca -0.01 0.00 -0.20 0.00 -2.20 0.00 0.00 60.37 57.96 2kjb h HIS 96 Cb 1.14 0.00 -0.03 0.00 1.55 0.00 0.00 27.41 30.07 2kjb h HIS 96 CO 0.00 0.45 -1.40 1.25 -1.30 0.00 0.00 177.93 176.93 2kjb h HIS 97 N 0.00 0.00 0.00 5.26 -0.00 -0.47 -3.35 115.15 116.58 2kjb h HIS 97 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 2kjb h HIS 97 Cb 0.90 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.31 2kjb h HIS 97 CO 0.00 0.72 0.00 0.00 -0.00 0.00 0.00 177.93 178.65 2kjb n ALA 98 N -2.42 1.14 -2.72 5.26 0.00 -0.58 -4.59 120.51 116.59 2kjb n ALA 98 Ca -0.10 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 52.99 2kjb n ALA 98 Cb 0.90 -0.85 -0.08 0.00 0.00 0.00 0.00 19.45 19.42 2kjb n ALA 98 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.50 176.70 2kjb s ASN 99 N 0.30 6.15 -1.08 0.00 0.02 -1.26 -5.02 114.94 114.04 2kjb s ASN 99 Ca 0.00 0.20 -0.22 0.00 -1.02 0.00 0.00 52.86 51.82 2kjb s ASN 99 Cb 0.00 -2.08 0.05 0.00 0.02 0.00 0.00 41.25 39.24 2kjb s ASN 99 CO 0.00 0.16 1.54 -1.00 0.02 0.00 0.00 177.10 177.82 2kjb s HIS 100 N 0.49 2.56 0.00 2.20 3.76 -1.26 -4.84 115.29 118.19 2kjb s HIS 100 Ca 0.08 -0.96 0.00 0.00 -0.15 0.00 0.00 55.06 54.03 2kjb s HIS 100 Cb -0.12 -4.68 0.00 0.00 1.11 0.00 0.00 32.58 28.89 2kjb s HIS 100 CO -0.01 -1.89 0.07 -2.30 -0.85 0.00 0.00 174.74 169.76 2kjb n PRO 101 N 8.77 0.00 -0.02 8.40 -0.02 -1.26 -4.67 135.00 146.19 2kjb n PRO 101 Ca 0.37 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.85 2kjb n PRO 101 Cb 0.50 -0.85 -0.00 0.00 -0.02 0.00 0.00 33.50 33.12 2kjb n PRO 101 CO 0.00 0.00 0.00 1.17 1.98 0.00 0.00 175.50 178.65 2kjb n LYS 102 N 1.63 -0.05 -0.36 -0.52 4.81 -1.26 -5.33 118.16 117.07 2kjb n LYS 102 Ca 0.00 0.03 0.00 0.00 -0.87 0.00 0.00 58.31 57.47 2kjb n LYS 102 Cb 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 35.03 34.99 2kjb n LYS 102 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96