#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kfj s LEU 2 N 0.00 4.16 -0.27 1.53 2.34 -1.26 -4.97 118.68 120.21 2kfj s LEU 2 Ca 0.00 0.23 0.09 0.00 0.06 0.00 0.00 54.13 54.51 2kfj s LEU 2 Cb 0.00 -2.17 0.46 0.00 -0.56 0.00 0.00 46.19 43.92 2kfj s LEU 2 CO 0.00 0.09 1.19 0.61 -1.06 0.00 0.00 176.35 177.18 2kfj n GLY 3 N 3.93 5.67 3.29 -3.48 0.00 -1.26 -5.04 105.19 108.30 2kfj n GLY 3 Ca -0.14 -2.24 -0.17 0.00 0.00 0.00 0.00 46.02 43.47 2kfj n GLY 3 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2kfj s SER 4 N -3.51 1.19 -0.00 1.61 1.04 -1.26 -4.36 113.70 108.40 2kfj s SER 4 Ca 0.46 -1.54 0.03 0.00 0.48 0.00 0.00 55.95 55.38 2kfj s SER 4 Cb 0.39 0.40 -0.01 0.00 0.10 0.00 0.00 66.02 66.91 2kfj s SER 4 CO 0.01 -0.90 -0.10 -0.63 0.98 0.00 0.00 173.24 172.60 2kfj s ILE 5 N -3.73 0.75 0.12 -1.02 1.01 -0.96 -4.86 121.20 112.51 2kfj s ILE 5 Ca 0.38 -0.44 -0.07 0.00 0.00 0.00 0.00 60.65 60.52 2kfj s ILE 5 Cb 0.05 -0.64 -0.06 0.00 0.01 0.00 0.00 42.46 41.83 2kfj s ILE 5 CO 0.18 0.18 0.38 -0.22 0.00 0.00 0.00 174.94 175.46 2kfj s LEU 6 N -0.30 4.29 -0.12 2.97 1.98 -0.87 -1.72 118.68 124.92 2kfj s LEU 6 Ca 0.03 0.66 -0.02 0.00 -2.89 0.00 0.00 54.13 51.92 2kfj s LEU 6 Cb -0.04 -3.19 0.04 0.00 0.66 0.00 0.00 46.19 43.66 2kfj s LEU 6 CO -0.00 0.10 -0.01 -0.36 -1.89 0.00 0.00 176.35 174.19 2kfj s PHE 7 N -1.56 0.99 -0.26 5.38 0.40 -1.04 0.12 117.98 122.00 2kfj s PHE 7 Ca 0.38 -0.53 -0.24 0.00 -0.60 0.00 0.00 56.93 55.94 2kfj s PHE 7 Cb -0.13 -0.98 -0.01 0.00 0.51 0.00 0.00 43.02 42.42 2kfj s PHE 7 CO 0.22 -0.46 0.79 0.50 0.70 0.00 0.00 175.22 176.96 2kfj s ARG 8 N 1.87 4.12 -0.26 0.44 6.06 -0.13 -2.18 118.95 128.87 2kfj s ARG 8 Ca 0.03 0.79 -0.07 0.00 -2.50 0.00 0.00 55.73 53.98 2kfj s ARG 8 Cb -0.14 -3.67 -0.02 0.00 0.06 0.00 0.00 34.95 31.19 2kfj s ARG 8 CO -0.07 -0.54 0.06 0.42 -2.50 0.00 0.00 175.30 172.67 2kfj s ILE 9 N 2.82 4.11 -0.07 4.11 1.09 -1.12 0.19 121.20 132.33 2kfj s ILE 9 Ca 0.33 -0.34 -0.13 0.00 -1.10 0.00 0.00 60.65 59.40 2kfj s ILE 9 Cb -0.15 -2.97 -0.05 0.00 -1.06 0.00 0.00 42.46 38.23 2kfj s ILE 9 CO 0.09 0.28 0.34 -0.55 -0.10 0.00 0.00 174.94 175.00 2kfj s SER 10 N 1.57 6.64 -0.28 3.58 0.15 -1.19 0.03 113.70 124.20 2kfj s SER 10 Ca 0.05 0.76 -0.16 0.00 0.70 0.00 0.00 55.95 57.31 2kfj s SER 10 Cb -0.15 -2.21 0.08 0.00 -1.71 0.00 0.00 66.02 62.03 2kfj s SER 10 CO 0.02 0.26 0.68 -0.47 1.20 0.00 0.00 173.24 174.94 2kfj s TYR 11 N -0.58 -1.07 -0.43 3.44 5.04 0.55 0.11 117.35 124.41 2kfj s TYR 11 Ca 0.21 2.12 0.00 0.00 -2.44 0.00 0.00 57.07 56.96 2kfj s TYR 11 Cb -0.15 0.63 0.00 0.00 0.35 0.00 0.00 41.96 42.80 2kfj s TYR 11 CO 0.09 -0.53 0.00 -1.71 -1.34 0.00 0.00 175.55 172.06 2kfj n ASN 12 N 4.35 -5.20 0.00 4.32 5.15 -1.26 -0.02 115.26 122.60 2kfj n ASN 12 Ca -0.20 0.10 0.00 0.00 -0.60 0.00 0.00 54.58 53.88 2kfj n ASN 12 Cb 0.59 -3.06 0.00 0.00 -0.53 0.00 0.00 39.78 36.77 2kfj n ASN 12 CO 0.00 0.00 0.00 -0.24 1.40 0.00 0.00 177.26 178.42 2kfj n SER 13 N -0.72 -0.19 -4.92 1.20 2.88 -1.26 -5.06 113.62 105.55 2kfj n SER 13 Ca -0.04 0.00 -0.29 0.00 -1.33 0.00 0.00 58.87 57.21 2kfj n SER 13 Cb 0.42 -0.03 -0.04 0.00 -0.75 0.00 0.00 64.21 63.81 2kfj n SER 13 CO 0.00 0.00 0.00 -0.70 -1.23 0.00 0.00 175.04 173.11 2kfj s GLU 14 N -0.65 3.50 -0.15 -1.46 2.56 0.97 -5.09 118.70 118.38 2kfj s GLU 14 Ca 0.00 -0.37 -0.06 0.00 0.00 0.00 0.00 54.97 54.54 2kfj s GLU 14 Cb 0.00 -2.93 -0.04 0.00 2.00 0.00 0.00 34.13 33.16 2kfj s GLU 14 CO 0.00 0.51 0.04 0.42 -0.56 0.00 0.00 175.26 175.66 2kfj s ILE 15 N -1.68 4.59 0.52 -3.70 -1.09 -1.26 -0.33 121.20 118.25 2kfj s ILE 15 Ca 0.37 -0.12 0.01 0.00 -2.23 0.00 0.00 60.65 58.69 2kfj s ILE 15 Cb -0.12 -3.03 -0.00 0.00 -1.58 0.00 0.00 42.46 37.73 2kfj s ILE 15 CO 0.28 0.51 0.05 0.12 -1.23 0.00 0.00 174.94 174.66 2kfj s PHE 16 N 0.03 1.80 -0.00 3.97 5.36 0.10 -4.96 117.98 124.28 2kfj s PHE 16 Ca 0.04 -0.96 0.02 0.00 -0.96 0.00 0.00 56.93 55.07 2kfj s PHE 16 Cb -0.12 -1.64 -0.00 0.00 -0.34 0.00 0.00 43.02 40.91 2kfj s PHE 16 CO 0.01 0.13 -0.05 0.95 -1.46 0.00 0.00 175.22 174.80 2kfj s THR 17 N -2.88 0.41 -0.24 0.12 -4.23 -1.26 -2.80 115.64 104.76 2kfj s THR 17 Ca 0.07 -0.23 -0.03 0.00 -1.18 0.00 0.00 61.69 60.33 2kfj s THR 17 Cb 0.01 -0.35 0.12 0.00 1.34 0.00 0.00 72.50 73.62 2kfj s THR 17 CO 0.04 0.11 0.31 -0.22 -0.54 0.00 0.00 174.62 174.32 2kfj s LEU 18 N -0.14 -0.41 -0.40 4.79 1.98 -0.93 -4.95 118.68 118.63 2kfj s LEU 18 Ca 0.02 -0.09 -0.29 0.00 -2.89 0.00 0.00 54.13 50.89 2kfj s LEU 18 Cb -0.02 0.78 0.00 0.00 0.66 0.00 0.00 46.19 47.61 2kfj s LEU 18 CO -0.00 -0.32 1.54 -0.22 -1.89 0.00 0.00 176.35 175.45 2kfj s LEU 19 N 2.45 3.55 -0.21 -0.68 1.98 -1.26 -2.51 118.68 121.99 2kfj s LEU 19 Ca 0.10 0.95 -0.03 0.00 -2.89 0.00 0.00 54.13 52.25 2kfj s LEU 19 Cb -0.15 -3.50 -0.01 0.00 0.66 0.00 0.00 46.19 43.19 2kfj s LEU 19 CO -0.17 -1.54 -0.06 0.54 -1.89 0.00 0.00 176.35 173.23 2kfj s VAL 20 N 5.95 3.25 1.07 1.68 0.11 -0.70 -5.02 120.40 126.73 2kfj s VAL 20 Ca 0.67 -0.54 -0.13 0.00 -2.93 0.00 0.00 61.98 59.05 2kfj s VAL 20 Cb -0.16 -2.47 0.23 0.00 -1.53 0.00 0.00 36.38 32.45 2kfj s VAL 20 CO 0.33 0.44 1.07 -1.61 -3.33 0.00 0.00 175.10 172.00 2kfj s GLU 21 N 1.41 -0.12 -0.06 1.54 0.41 -1.26 -2.27 118.70 118.34 2kfj s GLU 21 Ca 0.05 0.56 0.10 0.00 -0.41 0.00 0.00 54.97 55.27 2kfj s GLU 21 Cb -0.14 -1.67 0.41 0.00 -1.78 0.00 0.00 34.13 30.95 2kfj s GLU 21 CO -0.04 -3.11 1.26 1.63 -0.49 0.00 0.00 175.26 174.51 2kfj n LYS 22 N -4.45 2.54 0.00 1.61 5.02 -1.26 -3.30 118.16 118.33 2kfj n LYS 22 Ca 0.04 -1.63 0.00 0.00 -2.02 0.00 0.00 58.31 54.70 2kfj n LYS 22 Cb 0.57 -1.61 0.00 0.00 -0.02 0.00 0.00 35.03 33.97 2kfj n LYS 22 CO 0.00 0.00 0.00 1.55 -0.52 0.00 0.00 177.40 178.43 2kfj n VAL 23 N 0.55 0.00 -2.74 -0.18 3.14 -1.26 -4.99 118.33 112.85 2kfj n VAL 23 Ca 0.15 -0.46 -0.43 0.00 -2.96 0.00 0.00 64.34 60.64 2kfj n VAL 23 Cb 0.55 1.07 -0.03 0.00 -1.06 0.00 0.00 33.84 34.37 2kfj n VAL 23 CO 0.00 0.00 0.00 0.26 -6.46 0.00 0.00 176.83 170.63 2kfj s TRP 24 N -0.11 3.25 0.74 1.45 0.52 -1.21 -5.03 118.94 118.56 2kfj s TRP 24 Ca 0.00 1.20 -0.12 0.00 0.02 0.00 0.00 56.10 57.20 2kfj s TRP 24 Cb 0.00 -3.37 0.18 0.00 -1.15 0.00 0.00 33.47 29.13 2kfj s TRP 24 CO 0.00 -0.58 0.69 0.27 0.02 0.00 0.00 176.95 177.35 2kfj n ASN 25 N 6.44 -1.48 -0.25 2.95 6.94 -1.26 -4.65 115.26 123.94 2kfj n ASN 25 Ca 0.09 -0.96 -0.08 0.00 -0.02 0.00 0.00 54.58 53.62 2kfj n ASN 25 Cb 0.47 -0.62 0.04 0.00 -2.36 0.00 0.00 39.78 37.31 2kfj n ASN 25 CO 0.00 0.00 0.00 2.19 -1.03 0.00 0.00 177.26 178.42 2kfj h PHE 26 N -2.18 1.19 -0.75 -2.53 -5.15 -1.93 0.28 116.94 105.87 2kfj h PHE 26 Ca -0.26 -0.15 0.00 0.00 -0.20 0.00 0.00 57.97 57.37 2kfj h PHE 26 Cb 0.77 -0.33 -0.04 0.00 0.22 0.00 0.00 35.95 36.57 2kfj h PHE 26 CO 0.00 0.98 0.47 0.22 -2.00 0.00 0.00 178.31 177.97 2kfj h ASP 27 N 1.07 0.89 0.55 -0.68 -0.00 -1.95 0.19 116.42 116.48 2kfj h ASP 27 Ca 0.22 -0.05 -0.15 0.00 -0.00 0.00 0.00 57.03 57.05 2kfj h ASP 27 Cb 0.39 -0.22 -0.02 0.00 -0.00 0.00 0.00 39.33 39.49 2kfj h ASP 27 CO 0.01 0.67 -0.67 0.44 -0.00 0.00 0.00 179.24 179.69 2kfj h ASP 28 N 1.02 0.13 -0.06 2.28 5.19 -1.81 -1.11 116.42 122.06 2kfj h ASP 28 Ca 0.27 -0.08 -0.01 0.00 -0.62 0.00 0.00 57.03 56.59 2kfj h ASP 28 Cb -0.07 -0.04 -0.00 0.00 0.18 0.00 0.00 39.33 39.40 2kfj h ASP 28 CO -0.05 0.76 0.02 0.25 -3.12 0.00 0.00 179.24 177.09 2kfj h LEU 29 N 0.08 0.09 -0.36 1.55 5.85 0.61 1.43 115.31 124.55 2kfj h LEU 29 Ca -0.01 -0.21 -0.03 0.00 0.84 0.00 0.00 57.88 58.46 2kfj h LEU 29 Cb 1.19 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 42.18 2kfj h LEU 29 CO 0.09 0.28 0.09 0.40 -0.34 0.00 0.00 178.44 178.97 2kfj h ILE 30 N -0.10 1.22 0.00 4.05 1.08 -0.63 -2.13 117.51 121.00 2kfj h ILE 30 Ca 0.02 -0.74 -0.02 0.00 -0.39 0.00 0.00 64.86 63.73 2kfj h ILE 30 Cb 0.22 1.02 -0.00 0.00 -3.07 0.00 0.00 36.82 34.99 2kfj h ILE 30 CO -0.00 0.25 -0.08 0.24 -0.69 0.00 0.00 178.15 177.87 2kfj h MET 31 N 0.43 0.00 -0.24 2.37 2.86 -1.06 0.16 114.93 119.45 2kfj h MET 31 Ca 0.11 0.00 -0.07 0.00 -2.06 0.00 0.00 59.70 57.69 2kfj h MET 31 Cb 0.29 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.95 2kfj h MET 31 CO 0.00 0.08 -0.11 0.00 1.06 0.00 0.00 176.91 177.94 2kfj h ALA 32 N 1.92 0.34 0.08 6.32 0.00 0.26 -1.08 119.26 127.10 2kfj h ALA 32 Ca -0.00 -0.30 -0.11 0.00 0.00 0.00 0.00 54.91 54.50 2kfj h ALA 32 Cb 0.62 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 18.34 2kfj h ALA 32 CO 0.01 0.19 -0.48 0.82 0.00 0.00 0.00 179.25 179.79 2kfj h ILE 33 N 0.22 1.62 -0.14 0.00 5.03 -1.26 -2.97 117.51 120.02 2kfj h ILE 33 Ca 0.05 -2.43 0.04 0.00 -0.12 0.00 0.00 64.86 62.40 2kfj h ILE 33 Cb 0.61 3.25 -0.01 0.00 -3.03 0.00 0.00 36.82 37.64 2kfj h ILE 33 CO 0.03 0.67 0.30 0.78 -0.68 0.00 0.00 178.15 179.26 2kfj h ASN 34 N -0.61 0.00 0.19 1.72 -0.26 -0.75 0.32 115.58 116.20 2kfj h ASN 34 Ca -0.08 0.00 -0.26 0.00 -0.56 0.00 0.00 56.30 55.40 2kfj h ASN 34 Cb 1.37 0.00 0.03 0.00 -1.06 0.00 0.00 38.32 38.65 2kfj h ASN 34 CO 0.09 0.00 -1.13 -1.28 -1.06 0.00 0.00 177.43 174.05 2kfj h SER 35 N 0.00 0.64 -0.52 5.81 0.87 -1.17 -1.13 113.55 118.05 2kfj h SER 35 Ca 0.06 -0.94 -0.07 0.00 -1.23 0.00 0.00 61.79 59.61 2kfj h SER 35 Cb 0.67 -0.21 -0.02 0.00 -0.44 0.00 0.00 62.40 62.41 2kfj h SER 35 CO -0.00 1.54 0.04 0.11 -0.53 0.00 0.00 176.83 177.99 2kfj h LYS 36 N -0.14 0.89 0.00 2.24 6.56 -0.37 -1.87 116.57 123.88 2kfj h LYS 36 Ca -0.20 -0.26 0.00 0.00 -1.06 0.00 0.00 60.65 59.13 2kfj h LYS 36 Cb 1.88 -0.09 0.00 0.00 -0.57 0.00 0.00 32.23 33.45 2kfj h LYS 36 CO 0.20 0.89 0.00 -0.84 -2.06 0.00 0.00 179.45 177.65 2kfj h ILE 37 N 0.76 0.00 -0.03 1.86 3.07 -0.76 -3.06 117.51 119.36 2kfj h ILE 37 Ca 0.15 -0.51 0.01 0.00 1.55 0.00 0.00 64.86 66.06 2kfj h ILE 37 Cb 0.47 1.44 -0.00 0.00 -0.27 0.00 0.00 36.82 38.46 2kfj h ILE 37 CO 0.02 0.00 0.26 -1.28 -1.05 0.00 0.00 178.15 176.10 2kfj h SER 38 N 0.00 0.00 -1.91 2.16 0.87 -0.32 -1.68 113.55 112.67 2kfj h SER 38 Ca 0.00 0.00 0.56 0.00 -1.23 0.00 0.00 61.79 61.12 2kfj h SER 38 Cb 0.67 0.00 -0.08 0.00 -0.44 0.00 0.00 62.40 62.54 2kfj h SER 38 CO 0.00 0.00 1.37 -1.13 -0.53 0.00 0.00 176.83 176.54 2kfj h ASN 39 N 0.00 0.01 0.03 6.23 -1.24 -1.64 0.85 115.58 119.82 2kfj h ASN 39 Ca 0.01 0.01 -0.21 0.00 0.71 0.00 0.00 56.30 56.82 2kfj h ASN 39 Cb 0.54 0.01 -0.02 0.00 0.73 0.00 0.00 38.32 39.58 2kfj h ASN 39 CO -0.00 -0.02 -1.15 0.71 -1.29 0.00 0.00 177.43 175.68 2kfj h THR 40 N 0.00 1.04 -4.57 -3.57 1.35 -1.61 -3.48 112.91 102.08 2kfj h THR 40 Ca 0.92 -2.25 -0.40 0.00 -0.55 0.00 0.00 66.41 64.13 2kfj h THR 40 Cb 3.66 2.49 0.03 0.00 -1.73 0.00 0.00 68.15 72.60 2kfj h THR 40 CO -0.04 0.46 -0.59 1.57 -0.25 0.00 0.00 175.52 176.67 2kfj n HIS 41 N -4.31 -1.89 -0.04 4.73 -0.00 0.29 -4.84 115.22 109.17 2kfj n HIS 41 Ca -0.28 0.48 -0.05 0.00 -0.00 0.00 0.00 57.72 57.87 2kfj n HIS 41 Cb 0.71 -4.17 -0.07 0.00 -0.00 0.00 0.00 29.99 26.46 2kfj n HIS 41 CO 0.00 0.00 0.00 0.44 -0.00 0.00 0.00 176.34 176.78 2kfj n ILE 42 N -4.37 0.61 0.00 3.57 -6.64 -1.26 -5.00 119.36 106.27 2kfj n ILE 42 Ca -0.10 -0.37 0.00 0.00 -1.77 0.00 0.00 62.75 60.50 2kfj n ILE 42 Cb 0.61 -0.77 0.00 0.00 -1.44 0.00 0.00 39.64 38.04 2kfj n ILE 42 CO 0.00 0.00 0.00 -0.24 -1.77 0.00 0.00 176.55 174.54 2kfj n SER 43 N -2.35 0.00 -3.03 7.28 2.88 -1.26 -5.18 113.62 111.96 2kfj n SER 43 Ca -0.15 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.39 2kfj n SER 43 Cb 0.79 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.25 2kfj n SER 43 CO 0.00 0.00 0.00 -0.81 -1.23 0.00 0.00 175.04 173.00 2kfj n PRO 44 N 0.00 0.67 -4.34 -1.46 -0.04 -1.26 -5.09 135.00 123.48 2kfj n PRO 44 Ca 0.00 0.00 -0.25 0.00 -0.04 0.00 0.00 63.50 63.21 2kfj n PRO 44 Cb 0.00 0.00 -0.09 0.00 -0.04 0.00 0.00 33.50 33.37 2kfj n PRO 44 CO 0.00 0.00 0.00 0.96 -0.04 0.00 0.00 175.50 176.42 2kfj s ILE 45 N -0.22 3.08 -0.38 0.52 -5.25 -1.26 -5.03 121.20 112.66 2kfj s ILE 45 Ca 0.00 -1.96 0.06 0.00 -0.99 0.00 0.00 60.65 57.76 2kfj s ILE 45 Cb 0.00 -2.60 -0.03 0.00 2.95 0.00 0.00 42.46 42.78 2kfj s ILE 45 CO 0.00 -0.28 0.34 0.35 -1.79 0.00 0.00 174.94 173.56 2kfj n THR 46 N -0.48 0.00 -3.61 8.37 -2.24 -1.26 -4.89 114.28 110.17 2kfj n THR 46 Ca -0.08 -0.40 -0.26 0.00 -2.27 0.00 0.00 64.05 61.04 2kfj n THR 46 Cb 0.58 1.03 -0.17 0.00 -2.10 0.00 0.00 70.33 69.67 2kfj n THR 46 CO 0.00 0.00 0.00 -1.59 -0.57 0.00 0.00 175.07 172.91 2kfj s LYS 47 N -1.28 0.10 -0.08 -0.78 -2.85 -1.26 -4.89 119.74 108.70 2kfj s LYS 47 Ca 0.03 -0.13 -0.07 0.00 -1.00 0.00 0.00 55.97 54.81 2kfj s LYS 47 Cb 0.04 -1.81 -0.04 0.00 -2.06 0.00 0.00 37.83 33.96 2kfj s LYS 47 CO 0.19 -0.69 0.18 0.96 0.10 0.00 0.00 175.35 176.09 2kfj s ILE 48 N 2.12 5.43 -0.26 3.79 -4.36 -1.09 -4.91 121.20 121.93 2kfj s ILE 48 Ca 0.02 0.21 -0.09 0.00 -0.26 0.00 0.00 60.65 60.53 2kfj s ILE 48 Cb -0.16 -3.47 -0.04 0.00 1.25 0.00 0.00 42.46 40.04 2kfj s ILE 48 CO -0.10 0.55 0.13 -0.75 0.24 0.00 0.00 174.94 175.00 2kfj s LYS 49 N -1.24 3.82 0.05 0.37 2.47 -1.18 0.58 119.74 124.61 2kfj s LYS 49 Ca 0.19 -0.39 0.05 0.00 -1.56 0.00 0.00 55.97 54.26 2kfj s LYS 49 Cb -0.13 -3.47 -0.04 0.00 -1.46 0.00 0.00 37.83 32.74 2kfj s LYS 49 CO 0.08 -0.14 -0.09 1.52 0.16 0.00 0.00 175.35 176.88 2kfj s TYR 50 N 1.56 2.80 0.63 4.03 1.13 0.78 0.39 117.35 128.68 2kfj s TYR 50 Ca 0.06 -0.11 -0.14 0.00 -1.41 0.00 0.00 57.07 55.47 2kfj s TYR 50 Cb -0.15 -1.52 -0.02 0.00 -1.10 0.00 0.00 41.96 39.17 2kfj s TYR 50 CO 0.07 0.38 1.07 -1.14 -2.51 0.00 0.00 175.55 173.42 2kfj s GLN 51 N -1.76 3.10 0.18 -3.49 0.74 -0.39 -0.76 119.66 117.27 2kfj s GLN 51 Ca 0.19 1.18 0.01 0.00 0.05 0.00 0.00 55.36 56.79 2kfj s GLN 51 Cb -0.11 -2.00 0.01 0.00 1.10 0.00 0.00 33.01 32.01 2kfj s GLN 51 CO 0.10 -0.99 0.09 -3.47 -0.55 0.00 0.00 175.29 170.48 2kfj n ASP 52 N -2.40 1.86 0.00 6.67 4.64 -0.86 -4.72 116.55 121.74 2kfj n ASP 52 Ca 0.09 -1.66 0.13 0.00 -1.38 0.00 0.00 54.79 51.97 2kfj n ASP 52 Cb 0.53 0.03 0.67 0.00 -1.04 0.00 0.00 41.12 41.31 2kfj n ASP 52 CO 0.00 0.00 0.00 -1.84 -0.82 0.00 0.00 177.20 174.54 2kfj n GLU 53 N -0.77 0.36 0.00 -0.67 -0.00 -1.26 -2.21 120.64 116.10 2kfj n GLU 53 Ca -0.03 0.03 0.12 0.00 -0.00 0.00 0.00 57.16 57.29 2kfj n GLU 53 Cb 0.21 -1.50 0.22 0.00 -0.00 0.00 0.00 31.44 30.37 2kfj n GLU 53 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.13 173.66 2kfj n ASP 54 N -1.30 2.31 0.00 -1.84 2.03 -1.26 -4.92 116.55 111.57 2kfj n ASP 54 Ca 0.12 -1.71 0.00 0.00 0.52 0.00 0.00 54.79 53.72 2kfj n ASP 54 Cb 0.22 0.08 0.00 0.00 -0.72 0.00 0.00 41.12 40.70 2kfj n ASP 54 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kfj n GLY 55 N 1.31 0.89 2.14 0.27 0.00 -0.94 -5.00 105.19 103.87 2kfj n GLY 55 Ca 0.14 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.01 2kfj n GLY 55 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kfj n ASP 56 N -0.00 0.32 -4.35 1.61 2.03 -1.26 -4.78 116.55 110.10 2kfj n ASP 56 Ca 0.00 -1.40 -0.33 0.00 0.52 0.00 0.00 54.79 53.58 2kfj n ASP 56 Cb 0.00 -0.49 -0.15 0.00 -0.72 0.00 0.00 41.12 39.77 2kfj n ASP 56 CO 0.00 0.00 0.00 0.72 -1.92 0.00 0.00 177.20 176.00 2kfj s PHE 57 N -2.23 2.76 -0.04 -0.67 -0.12 -1.26 -2.03 117.98 114.39 2kfj s PHE 57 Ca 0.40 -0.68 0.02 0.00 -0.05 0.00 0.00 56.93 56.61 2kfj s PHE 57 Cb -0.01 -1.81 0.02 0.00 -0.63 0.00 0.00 43.02 40.58 2kfj s PHE 57 CO 0.27 -0.22 -0.07 0.14 -0.05 0.00 0.00 175.22 175.29 2kfj s VAL 58 N 0.29 0.71 1.06 -2.49 -7.23 0.06 -4.97 120.40 107.84 2kfj s VAL 58 Ca -0.11 -0.25 -0.12 0.00 -1.81 0.00 0.00 61.98 59.69 2kfj s VAL 58 Cb -0.16 -0.68 0.21 0.00 0.56 0.00 0.00 36.38 36.31 2kfj s VAL 58 CO 0.06 0.25 0.99 0.52 -0.31 0.00 0.00 175.10 176.61 2kfj n VAL 59 N 3.80 0.00 -3.66 1.32 0.31 -1.26 -0.15 118.33 118.69 2kfj n VAL 59 Ca -0.23 -0.25 -0.08 0.00 -0.01 0.00 0.00 64.34 63.77 2kfj n VAL 59 Cb 0.52 -0.96 -0.09 0.00 -0.91 0.00 0.00 33.84 32.40 2kfj n VAL 59 CO 0.00 0.00 0.00 -0.22 -1.32 0.00 0.00 176.83 175.29 2kfj s LEU 60 N -6.41 -0.66 0.00 7.52 2.96 0.20 -4.61 118.68 117.67 2kfj s LEU 60 Ca 0.67 1.05 0.00 0.00 -0.22 0.00 0.00 54.13 55.62 2kfj s LEU 60 Cb -0.24 1.45 0.00 0.00 0.50 0.00 0.00 46.19 47.90 2kfj s LEU 60 CO 0.63 -0.23 0.77 0.61 -1.32 0.00 0.00 176.35 176.81 2kfj n GLY 61 N 5.32 0.56 3.54 7.98 0.00 -1.26 -2.67 105.19 118.66 2kfj n GLY 61 Ca -0.10 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.82 2kfj n GLY 61 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kfj s SER 62 N -0.63 -0.47 0.31 1.61 0.01 -1.26 -5.03 113.70 108.23 2kfj s SER 62 Ca 0.00 -0.16 0.12 0.00 1.31 0.00 0.00 55.95 57.22 2kfj s SER 62 Cb 0.00 0.62 0.48 0.00 0.21 0.00 0.00 66.02 67.33 2kfj s SER 62 CO 0.00 -1.04 1.68 -2.24 0.41 0.00 0.00 173.24 172.05 2kfj h ASP 63 N 2.00 0.00 0.45 2.44 2.03 -1.97 -1.10 116.42 120.27 2kfj h ASP 63 Ca -0.29 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.01 2kfj h ASP 63 Cb 1.29 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.79 2kfj h ASP 63 CO 0.34 0.53 0.00 1.21 -1.03 0.00 0.00 179.24 180.29 2kfj n GLU 64 N -3.85 0.10 -0.02 4.15 2.13 -1.26 0.90 120.64 122.80 2kfj n GLU 64 Ca -0.01 0.18 0.02 0.00 0.66 0.00 0.00 57.16 58.00 2kfj n GLU 64 Cb 0.55 -1.50 -0.08 0.00 0.27 0.00 0.00 31.44 30.68 2kfj n GLU 64 CO 0.00 0.00 0.00 -3.47 -0.41 0.00 0.00 177.13 173.25 2kfj n ASP 65 N -1.41 2.57 0.08 4.31 -0.08 -0.79 -3.38 116.55 117.85 2kfj n ASP 65 Ca 0.06 0.00 0.09 0.00 -1.51 0.00 0.00 54.79 53.42 2kfj n ASP 65 Cb 0.16 1.21 -0.03 0.00 2.34 0.00 0.00 41.12 44.80 2kfj n ASP 65 CO 0.00 0.00 0.00 1.87 0.12 0.00 0.00 177.20 179.19 2kfj n TRP 66 N -2.06 0.88 -0.02 -0.67 -0.00 -0.49 -3.16 117.44 111.93 2kfj n TRP 66 Ca -0.07 0.26 -0.00 0.00 -0.00 0.00 0.00 57.50 57.69 2kfj n TRP 66 Cb 0.48 -0.95 -0.12 0.00 -0.00 0.00 0.00 31.31 30.72 2kfj n TRP 66 CO 0.00 0.00 0.00 0.09 -0.00 0.00 0.00 177.69 177.78 2kfj n ASN 67 N -2.68 0.41 0.11 5.87 3.02 0.26 -2.99 115.26 119.25 2kfj n ASN 67 Ca -0.03 0.18 0.13 0.00 -0.03 0.00 0.00 54.58 54.83 2kfj n ASN 67 Cb 0.62 0.84 0.40 0.00 -0.61 0.00 0.00 39.78 41.03 2kfj n ASN 67 CO 0.00 0.00 0.00 0.52 -2.62 0.00 0.00 177.26 175.16 2kfj n VAL 68 N -2.70 0.62 -0.07 2.41 0.31 -1.22 -2.83 118.33 114.85 2kfj n VAL 68 Ca -0.15 -0.28 -0.22 0.00 -0.01 0.00 0.00 64.34 63.67 2kfj n VAL 68 Cb 0.87 -0.60 -0.12 0.00 -0.91 0.00 0.00 33.84 33.07 2kfj n VAL 68 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2kfj n ALA 69 N -1.79 0.98 0.03 3.52 0.00 -1.19 -4.11 120.51 117.95 2kfj n ALA 69 Ca 0.05 -0.71 -0.11 0.00 0.00 0.00 0.00 53.44 52.67 2kfj n ALA 69 Cb 0.43 -0.43 -0.04 0.00 0.00 0.00 0.00 19.45 19.41 2kfj n ALA 69 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 2kfj h LYS 70 N -0.48 -0.40 -1.31 0.00 1.57 -1.58 0.19 116.57 114.56 2kfj h LYS 70 Ca -0.47 0.03 0.38 0.00 -1.87 0.00 0.00 60.65 58.72 2kfj h LYS 70 Cb 1.70 0.09 -0.08 0.00 0.08 0.00 0.00 32.23 34.02 2kfj h LYS 70 CO -0.12 -0.27 0.90 0.93 -0.57 0.00 0.00 179.45 180.32 2kfj h GLU 71 N -0.41 0.10 -0.21 3.15 5.08 -1.72 0.91 114.58 121.48 2kfj h GLU 71 Ca 0.08 -0.01 -0.18 0.00 -1.00 0.00 0.00 59.36 58.26 2kfj h GLU 71 Cb 0.53 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.77 2kfj h GLU 71 CO -0.30 0.07 -0.56 1.98 -1.00 0.00 0.00 179.01 179.19 2kfj h MET 72 N 0.11 0.75 -0.74 2.33 4.05 -0.80 -3.14 114.93 117.47 2kfj h MET 72 Ca 0.69 -0.53 0.12 0.00 -0.28 0.00 0.00 59.70 59.70 2kfj h MET 72 Cb 2.41 0.08 -0.09 0.00 -0.80 0.00 0.00 31.60 33.20 2kfj h MET 72 CO -0.16 1.15 0.33 -0.07 0.23 0.00 0.00 176.91 178.39 2kfj h LEU 73 N 0.47 0.37 -1.66 3.39 3.38 0.17 0.64 115.31 122.07 2kfj h LEU 73 Ca -0.01 0.09 0.07 0.00 0.09 0.00 0.00 57.88 58.11 2kfj h LEU 73 Cb 1.18 0.04 -0.03 0.00 0.09 0.00 0.00 40.66 41.94 2kfj h LEU 73 CO 0.12 0.17 0.34 0.00 0.09 0.00 0.00 178.44 179.16 2kfj h ALA 74 N 1.50 1.94 0.00 1.53 0.00 -1.39 1.51 119.26 124.35 2kfj h ALA 74 Ca 0.39 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 55.20 2kfj h ALA 74 Cb 0.53 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 2kfj h ALA 74 CO -0.35 -0.03 -0.59 0.93 0.00 0.00 0.00 179.25 179.20 2kfj h GLU 75 N 0.42 0.00 0.00 0.00 5.08 0.01 -3.17 114.58 116.92 2kfj h GLU 75 Ca 0.22 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.58 2kfj h GLU 75 Cb 0.35 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.60 2kfj h GLU 75 CO -0.06 0.36 -0.75 -0.91 -1.00 0.00 0.00 179.01 176.66 2kfj h ASN 76 N 0.00 0.00 -5.59 1.42 -0.26 0.30 -3.48 115.58 107.97 2kfj h ASN 76 Ca -0.03 -0.18 -0.34 0.00 -0.56 0.00 0.00 56.30 55.18 2kfj h ASN 76 Cb 1.33 0.00 0.15 0.00 -1.06 0.00 0.00 38.32 38.75 2kfj h ASN 76 CO 0.05 0.09 -0.71 0.59 -1.06 0.00 0.00 177.43 176.39 2kfj n ASN 77 N -2.23 -3.68 -4.33 5.81 3.02 0.49 -5.01 115.26 109.33 2kfj n ASN 77 Ca 0.02 -0.57 -0.22 0.00 -0.03 0.00 0.00 54.58 53.79 2kfj n ASN 77 Cb 0.46 -4.94 -0.11 0.00 -0.61 0.00 0.00 39.78 34.58 2kfj n ASN 77 CO 0.00 0.00 0.00 -1.83 -2.62 0.00 0.00 177.26 172.81 2kfj s GLU 78 N -5.69 1.26 -0.21 3.52 -1.05 -1.01 -5.04 118.70 110.49 2kfj s GLU 78 Ca 0.22 -1.39 0.11 0.00 -0.15 0.00 0.00 54.97 53.77 2kfj s GLU 78 Cb -0.10 -1.33 0.42 0.00 -0.44 0.00 0.00 34.13 32.68 2kfj s GLU 78 CO 0.70 0.27 1.22 1.63 0.95 0.00 0.00 175.26 180.04 2kfj n LYS 79 N 0.36 1.59 -4.12 -4.83 4.76 -1.26 -4.69 118.16 109.97 2kfj n LYS 79 Ca -0.14 -3.30 -0.11 0.00 -2.87 0.00 0.00 58.31 51.89 2kfj n LYS 79 Cb 0.57 -1.62 -0.08 0.00 -1.84 0.00 0.00 35.03 32.06 2kfj n LYS 79 CO 0.00 0.00 0.00 -0.59 -1.37 0.00 0.00 177.40 175.44 2kfj s PHE 80 N -3.24 0.86 0.09 2.13 -0.12 -1.26 -2.04 117.98 114.41 2kfj s PHE 80 Ca 0.38 -1.13 -0.13 0.00 -0.05 0.00 0.00 56.93 56.00 2kfj s PHE 80 Cb 0.37 -0.25 0.02 0.00 -0.63 0.00 0.00 43.02 42.52 2kfj s PHE 80 CO -0.07 -0.81 0.29 -1.17 -0.05 0.00 0.00 175.22 173.42 2kfj s LEU 81 N -3.11 0.93 0.09 -1.99 0.20 0.32 -4.85 118.68 110.27 2kfj s LEU 81 Ca 0.32 -0.42 0.08 0.00 0.69 0.00 0.00 54.13 54.80 2kfj s LEU 81 Cb 0.04 1.40 -0.04 0.00 -0.43 0.00 0.00 46.19 47.15 2kfj s LEU 81 CO 0.12 -0.74 -0.15 0.21 -0.29 0.00 0.00 176.35 175.49 2kfj s ASN 82 N -2.64 4.05 0.19 3.68 2.47 -1.26 -0.95 114.94 120.47 2kfj s ASN 82 Ca 0.02 -0.47 0.00 0.00 0.42 0.00 0.00 52.86 52.83 2kfj s ASN 82 Cb 0.02 -0.67 -0.04 0.00 -1.45 0.00 0.00 41.25 39.11 2kfj s ASN 82 CO -0.09 0.20 0.07 -0.63 -3.72 0.00 0.00 177.10 172.92 2kfj s ILE 83 N -1.12 0.32 -0.09 -5.21 -1.09 0.51 -1.27 121.20 113.25 2kfj s ILE 83 Ca 0.18 -1.97 -0.04 0.00 -2.23 0.00 0.00 60.65 56.59 2kfj s ILE 83 Cb -0.11 -2.31 0.05 0.00 -1.58 0.00 0.00 42.46 38.51 2kfj s ILE 83 CO 0.10 -0.25 0.20 -0.60 -1.23 0.00 0.00 174.94 173.16 2kfj s ARG 84 N -4.04 0.13 -0.01 2.79 3.52 0.16 -3.18 118.95 118.32 2kfj s ARG 84 Ca 0.31 0.52 0.03 0.00 -0.13 0.00 0.00 55.73 56.45 2kfj s ARG 84 Cb 0.07 -0.15 -0.01 0.00 -1.56 0.00 0.00 34.95 33.30 2kfj s ARG 84 CO 0.08 -0.21 -0.09 -0.51 -0.81 0.00 0.00 175.30 173.76 2kfj s LEU 85 N 1.61 2.00 0.00 -0.88 1.02 0.30 -3.09 118.68 119.64 2kfj s LEU 85 Ca -0.05 -0.16 0.00 0.00 0.02 0.00 0.00 54.13 53.94 2kfj s LEU 85 Cb -0.11 -0.45 0.00 0.00 0.02 0.00 0.00 46.19 45.65 2kfj s LEU 85 CO -0.07 0.10 0.02 0.00 0.02 0.00 0.00 176.35 176.42