#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kgr s PRO 2 N 0.00 4.10 -0.91 0.52 0.02 -1.26 -4.95 135.00 132.52 2kgr s PRO 2 Ca 0.00 1.91 -0.23 0.00 0.02 0.00 0.00 61.00 62.71 2kgr s PRO 2 Cb 0.00 -3.94 0.07 0.00 0.02 0.00 0.00 34.50 30.65 2kgr s PRO 2 CO 0.00 -0.92 1.29 0.08 -0.33 0.00 0.00 177.00 177.11 2kgr s VAL 3 N 4.19 4.12 -0.45 3.83 1.01 -1.26 -4.78 120.40 127.06 2kgr s VAL 3 Ca 0.68 -0.69 0.02 0.00 0.00 0.00 0.00 61.98 61.99 2kgr s VAL 3 Cb -0.28 -4.93 0.20 0.00 0.00 0.00 0.00 36.38 31.37 2kgr s VAL 3 CO 0.25 -1.77 0.87 0.00 0.00 0.00 0.00 175.10 174.46 2kgr s ALA 4 N 4.48 -3.03 -0.37 5.51 0.00 -1.26 -5.11 121.76 121.98 2kgr s ALA 4 Ca 0.38 -0.02 -0.22 0.00 0.00 0.00 0.00 51.96 52.11 2kgr s ALA 4 Cb -0.05 -2.82 0.01 0.00 0.00 0.00 0.00 23.12 20.26 2kgr s ALA 4 CO -0.03 -2.35 0.70 -1.21 0.00 0.00 0.00 175.76 172.86 2kgr s GLU 5 N 0.94 3.65 -0.06 0.00 2.02 -1.26 -4.59 118.70 119.40 2kgr s GLU 5 Ca 0.27 0.09 -0.04 0.00 0.02 0.00 0.00 54.97 55.31 2kgr s GLU 5 Cb 0.05 -3.83 0.02 0.00 0.10 0.00 0.00 34.13 30.47 2kgr s GLU 5 CO -0.07 -0.82 0.09 1.87 0.02 0.00 0.00 175.26 176.34 2kgr n TRP 6 N 6.23 -2.30 -0.81 1.61 -0.00 -1.20 -4.80 117.44 116.18 2kgr n TRP 6 Ca 0.00 1.35 -0.09 0.00 -0.00 0.00 0.00 57.50 58.76 2kgr n TRP 6 Cb 0.48 -2.78 -0.13 0.00 -0.00 0.00 0.00 31.31 28.88 2kgr n TRP 6 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 177.69 177.69 2kgr n ALA 7 N 0.87 5.37 -3.63 5.87 0.00 0.81 -4.75 120.51 125.05 2kgr n ALA 7 Ca -0.15 -1.42 -0.29 0.00 0.00 0.00 0.00 53.44 51.58 2kgr n ALA 7 Cb 0.23 -2.23 -0.17 0.00 0.00 0.00 0.00 19.45 17.29 2kgr n ALA 7 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2kgr s VAL 8 N 1.25 1.64 0.47 0.00 0.11 -1.26 -4.94 120.40 117.67 2kgr s VAL 8 Ca 0.52 -0.73 -0.22 0.00 -2.93 0.00 0.00 61.98 58.62 2kgr s VAL 8 Cb 0.25 -1.48 -0.09 0.00 -1.53 0.00 0.00 36.38 33.53 2kgr s VAL 8 CO 0.00 0.47 0.91 -2.65 -3.33 0.00 0.00 175.10 170.50 2kgr n PRO 9 N 4.12 1.11 -0.22 1.54 -0.02 -1.26 -4.76 135.00 135.51 2kgr n PRO 9 Ca -0.19 0.40 -0.06 0.00 -2.02 0.00 0.00 63.50 61.63 2kgr n PRO 9 Cb 0.51 -1.98 0.04 0.00 -0.02 0.00 0.00 33.50 32.05 2kgr n PRO 9 CO 0.00 0.00 0.00 0.37 1.98 0.00 0.00 175.50 177.85 2kgr h GLN 10 N 1.14 0.86 -0.82 -0.52 4.15 -1.99 -0.54 115.11 117.39 2kgr h GLN 10 Ca -0.45 -0.10 0.01 0.00 0.77 0.00 0.00 58.65 58.89 2kgr h GLN 10 Cb 1.35 -0.17 -0.04 0.00 0.21 0.00 0.00 27.48 28.83 2kgr h GLN 10 CO 0.54 0.65 0.54 0.77 -1.93 0.00 0.00 178.83 179.40 2kgr h SER 11 N 0.85 0.93 -0.34 -0.69 0.02 -2.00 -1.21 113.55 111.11 2kgr h SER 11 Ca 0.22 -0.02 -0.08 0.00 -0.84 0.00 0.00 61.79 61.07 2kgr h SER 11 Cb 0.03 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.33 2kgr h SER 11 CO -0.04 0.67 -0.10 -1.28 -1.14 0.00 0.00 176.83 174.94 2kgr h SER 12 N 1.10 0.68 -0.05 3.07 0.87 -1.71 -1.99 113.55 115.52 2kgr h SER 12 Ca 0.31 -0.38 0.03 0.00 -1.23 0.00 0.00 61.79 60.52 2kgr h SER 12 Cb -0.09 -0.19 -0.03 0.00 -0.44 0.00 0.00 62.40 61.65 2kgr h SER 12 CO -0.07 0.90 -0.14 0.03 -0.53 0.00 0.00 176.83 177.02 2kgr h ARG 13 N 0.45 -0.20 -0.37 2.24 3.08 -0.55 -2.04 114.38 117.00 2kgr h ARG 13 Ca 0.08 0.01 -0.01 0.00 0.07 0.00 0.00 59.98 60.14 2kgr h ARG 13 Cb 0.61 0.05 -0.02 0.00 0.08 0.00 0.00 29.97 30.69 2kgr h ARG 13 CO 0.04 -0.13 0.20 -0.07 -1.07 0.00 0.00 179.97 178.93 2kgr h LEU 14 N -0.21 0.46 -0.37 3.04 3.38 -1.18 0.12 115.31 120.55 2kgr h LEU 14 Ca 0.06 -0.09 -0.02 0.00 0.09 0.00 0.00 57.88 57.92 2kgr h LEU 14 Cb 0.29 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.91 2kgr h LEU 14 CO -0.17 0.42 0.15 0.50 0.09 0.00 0.00 178.44 179.43 2kgr h LYS 15 N 0.46 0.55 -0.00 1.13 3.64 -1.21 -1.42 116.57 119.72 2kgr h LYS 15 Ca 0.13 -0.10 0.00 0.00 -1.27 0.00 0.00 60.65 59.41 2kgr h LYS 15 Cb 0.06 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 31.79 2kgr h LYS 15 CO -0.02 0.52 -0.28 0.66 -2.27 0.00 0.00 179.45 178.06 2kgr n TYR 16 N -4.68 0.00 0.09 1.91 4.01 -0.78 -2.56 117.16 115.14 2kgr n TYR 16 Ca -0.01 0.00 -0.07 0.00 -0.16 0.00 0.00 57.90 57.67 2kgr n TYR 16 Cb 0.13 -0.33 0.03 0.00 -0.31 0.00 0.00 39.34 38.86 2kgr n TYR 16 CO 0.00 0.00 0.00 -0.09 -0.46 0.00 0.00 176.86 176.31 2kgr h ARG 17 N 0.09 0.13 0.00 -0.72 2.43 -0.33 0.62 114.38 116.61 2kgr h ARG 17 Ca 0.00 -0.14 0.00 0.00 -0.81 0.00 0.00 59.98 59.03 2kgr h ARG 17 Cb 0.49 0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.07 2kgr h ARG 17 CO 0.00 0.87 0.00 1.04 -1.51 0.00 0.00 179.97 180.37 2kgr n GLN 18 N -3.67 0.20 -2.70 0.20 1.13 -0.57 0.43 117.38 112.39 2kgr n GLN 18 Ca -0.02 0.19 -0.03 0.00 -1.94 0.00 0.00 57.00 55.20 2kgr n GLN 18 Cb 0.77 -1.74 0.11 0.00 0.11 0.00 0.00 30.24 29.48 2kgr n GLN 18 CO 0.00 0.00 0.00 -0.11 -1.44 0.00 0.00 177.06 175.51 2kgr n LEU 19 N -2.09 -0.99 0.00 1.08 7.94 -1.10 0.63 117.00 122.47 2kgr n LEU 19 Ca 0.05 -3.27 0.00 0.00 -1.11 0.00 0.00 56.01 51.69 2kgr n LEU 19 Cb 0.39 0.15 0.00 0.00 0.53 0.00 0.00 43.42 44.48 2kgr n LEU 19 CO 0.28 1.65 0.11 0.33 -1.11 0.00 0.00 177.39 178.65 2kgr n PHE 20 N -1.15 0.00 -0.32 1.96 7.35 0.22 -4.80 117.46 120.72 2kgr n PHE 20 Ca -0.10 0.00 0.33 0.00 -0.76 0.00 0.00 57.45 56.92 2kgr n PHE 20 Cb 0.86 0.00 0.70 0.00 0.35 0.00 0.00 39.48 41.39 2kgr n PHE 20 CO 0.00 0.00 0.00 -0.97 -0.76 0.00 0.00 176.76 175.03 2kgr h ASN 21 N 0.00 0.09 0.01 -2.13 -0.73 0.38 0.88 115.58 114.07 2kgr h ASN 21 Ca 0.00 0.02 -0.00 0.00 1.87 0.00 0.00 56.30 58.19 2kgr h ASN 21 Cb 0.00 0.01 -0.00 0.00 0.27 0.00 0.00 38.32 38.60 2kgr h ASN 21 CO 0.00 0.01 -0.00 0.28 -0.37 0.00 0.00 177.43 177.35 2kgr h SER 22 N 0.08 0.00 -0.32 1.15 0.02 -0.08 0.31 113.55 114.71 2kgr h SER 22 Ca 0.57 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.52 2kgr h SER 22 Cb 2.12 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.66 2kgr h SER 22 CO -0.07 0.00 0.00 1.41 -1.14 0.00 0.00 176.83 177.03 2kgr n HIS 23 N -3.74 0.40 -3.38 3.45 8.25 0.30 -4.97 115.22 115.54 2kgr n HIS 23 Ca -0.03 -0.23 -0.37 0.00 -0.26 0.00 0.00 57.72 56.84 2kgr n HIS 23 Cb 0.08 -0.00 -0.06 0.00 1.12 0.00 0.00 29.99 31.13 2kgr n HIS 23 CO 0.00 0.00 0.00 0.34 0.64 0.00 0.00 176.34 177.32 2kgr s ASP 24 N -1.43 6.88 -0.01 0.41 2.15 0.10 -4.99 116.67 119.77 2kgr s ASP 24 Ca 0.34 1.09 0.21 0.00 0.43 0.00 0.00 52.55 54.62 2kgr s ASP 24 Cb 0.20 -2.29 -0.26 0.00 -0.30 0.00 0.00 42.92 40.27 2kgr s ASP 24 CO 0.28 0.21 0.54 2.29 -0.17 0.00 0.00 175.17 178.32 2kgr n LYS 25 N 1.29 0.65 0.00 4.34 2.85 -1.26 -4.94 118.16 121.09 2kgr n LYS 25 Ca -0.09 -0.10 0.00 0.00 -1.05 0.00 0.00 58.31 57.07 2kgr n LYS 25 Cb 0.52 -1.58 0.00 0.00 -0.65 0.00 0.00 35.03 33.31 2kgr n LYS 25 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 177.40 177.60 2kgr n THR 26 N -2.42 0.00 -3.17 0.58 -2.24 -1.26 -5.09 114.28 100.68 2kgr n THR 26 Ca -0.07 0.00 -0.07 0.00 -2.27 0.00 0.00 64.05 61.64 2kgr n THR 26 Cb 0.65 -0.01 -0.03 0.00 -2.10 0.00 0.00 70.33 68.84 2kgr n THR 26 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2kgr s MET 27 N 0.00 0.83 -1.52 -0.78 0.23 -1.26 -4.93 119.30 111.87 2kgr s MET 27 Ca 0.00 -0.72 -0.13 0.00 -1.03 0.00 0.00 55.69 53.81 2kgr s MET 27 Cb 0.00 -0.26 0.08 0.00 -1.53 0.00 0.00 34.83 33.12 2kgr s MET 27 CO 0.00 -1.24 0.99 -1.13 -2.03 0.00 0.00 175.02 171.61 2kgr n SER 28 N 3.95 -4.77 -1.11 -1.18 3.41 -1.26 -4.82 113.62 107.84 2kgr n SER 28 Ca 0.14 -0.77 -0.01 0.00 -0.26 0.00 0.00 58.87 57.97 2kgr n SER 28 Cb 0.53 -3.95 0.01 0.00 -0.26 0.00 0.00 64.21 60.54 2kgr n SER 28 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2kgr n GLY 29 N -1.71 2.19 1.39 5.00 0.00 -1.26 -4.44 105.19 106.35 2kgr n GLY 29 Ca 0.03 -0.06 0.16 0.00 0.00 0.00 0.00 46.02 46.15 2kgr n GLY 29 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 2kgr n HIS 30 N 0.51 -3.56 -4.25 1.61 1.44 -1.26 -5.00 115.22 104.72 2kgr n HIS 30 Ca 0.03 1.94 -0.24 0.00 -2.01 0.00 0.00 57.72 57.44 2kgr n HIS 30 Cb 0.56 -3.24 -0.08 0.00 0.12 0.00 0.00 29.99 27.35 2kgr n HIS 30 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 2kgr s LEU 31 N -7.05 3.08 0.66 2.39 1.43 0.65 -4.96 118.68 114.88 2kgr s LEU 31 Ca 0.00 -0.97 -0.03 0.00 -1.03 0.00 0.00 54.13 52.10 2kgr s LEU 31 Cb 0.00 -1.45 0.06 0.00 0.03 0.00 0.00 46.19 44.83 2kgr s LEU 31 CO 0.00 -0.32 0.93 0.42 0.23 0.00 0.00 176.35 177.61 2kgr s THR 32 N -2.52 2.40 0.04 5.49 -4.23 -1.26 -2.64 115.64 112.92 2kgr s THR 32 Ca 0.37 -0.44 -0.17 0.00 -1.18 0.00 0.00 61.69 60.26 2kgr s THR 32 Cb 0.00 -2.95 -0.08 0.00 1.34 0.00 0.00 72.50 70.81 2kgr s THR 32 CO 0.21 0.00 1.27 1.23 -0.54 0.00 0.00 174.62 176.79 2kgr h GLY 33 N -0.37 -1.07 0.66 3.99 0.00 -1.75 0.20 103.07 104.72 2kgr h GLY 33 Ca -0.43 0.50 0.07 0.00 0.00 0.00 0.00 47.33 47.48 2kgr h GLY 33 CO 0.54 -0.34 0.50 -2.55 0.00 0.00 0.00 176.54 174.69 2kgr h PRO 34 N -0.44 0.86 -0.25 4.80 0.11 -1.96 -0.16 132.00 134.95 2kgr h PRO 34 Ca -0.02 -0.05 -0.02 0.00 0.11 0.00 0.00 66.00 66.02 2kgr h PRO 34 Cb 0.40 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 31.31 2kgr h PRO 34 CO -0.08 0.57 0.09 1.96 -0.21 0.00 0.00 178.00 180.33 2kgr h GLN 35 N 0.88 0.38 -0.19 1.05 4.20 -1.93 0.28 115.11 119.78 2kgr h GLN 35 Ca 0.37 -0.08 0.02 0.00 0.06 0.00 0.00 58.65 59.03 2kgr h GLN 35 Cb 0.23 -0.06 -0.02 0.00 0.30 0.00 0.00 27.48 27.93 2kgr h GLN 35 CO -0.20 0.44 0.05 0.00 -0.67 0.00 0.00 178.83 178.46 2kgr h ALA 36 N 0.93 0.20 -0.26 3.87 0.00 -0.59 -2.50 119.26 120.90 2kgr h ALA 36 Ca 0.08 0.03 -0.06 0.00 0.00 0.00 0.00 54.91 54.96 2kgr h ALA 36 Cb 0.21 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 2kgr h ALA 36 CO -0.00 -0.38 -0.10 0.00 0.00 0.00 0.00 179.25 178.76 2kgr h ARG 37 N 0.14 0.43 -0.51 0.00 3.08 -0.77 -0.27 114.38 116.47 2kgr h ARG 37 Ca 0.08 -0.11 -0.07 0.00 0.07 0.00 0.00 59.98 59.95 2kgr h ARG 37 Cb 0.06 -0.05 -0.02 0.00 0.08 0.00 0.00 29.97 30.04 2kgr h ARG 37 CO -0.10 0.54 0.05 1.15 -1.07 0.00 0.00 179.97 180.55 2kgr h THR 38 N 0.40 1.26 -0.19 2.04 2.02 -0.14 0.86 112.91 119.16 2kgr h THR 38 Ca 0.08 -1.00 -0.14 0.00 0.77 0.00 0.00 66.41 66.13 2kgr h THR 38 Cb 0.43 0.90 0.00 0.00 -1.74 0.00 0.00 68.15 67.74 2kgr h THR 38 CO 0.02 0.35 -0.41 0.40 0.37 0.00 0.00 175.52 176.26 2kgr h ILE 39 N 0.75 1.33 -0.76 3.11 2.04 -1.17 -3.22 117.51 119.59 2kgr h ILE 39 Ca 0.15 -1.64 0.05 0.00 1.00 0.00 0.00 64.86 64.41 2kgr h ILE 39 Cb 0.44 1.88 -0.05 0.00 -0.74 0.00 0.00 36.82 38.35 2kgr h ILE 39 CO 0.02 0.51 0.47 -0.07 0.00 0.00 0.00 178.15 179.07 2kgr h LEU 40 N 0.30 0.74 -1.35 1.44 3.38 -0.87 -2.12 115.31 116.83 2kgr h LEU 40 Ca 0.00 0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.98 2kgr h LEU 40 Cb 1.01 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 41.62 2kgr h LEU 40 CO 0.09 0.50 0.00 -0.03 0.09 0.00 0.00 178.44 179.09 2kgr h MET 41 N 0.88 0.00 0.00 1.13 4.05 -0.85 -2.69 114.93 117.45 2kgr h MET 41 Ca 0.32 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.74 2kgr h MET 41 Cb 0.10 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 30.90 2kgr h MET 41 CO -0.14 0.00 0.00 1.04 0.23 0.00 0.00 176.91 178.04 2kgr n GLN 42 N -2.80 0.18 0.01 0.39 1.13 -0.80 -1.62 117.38 113.86 2kgr n GLN 42 Ca 0.01 0.16 0.09 0.00 -1.94 0.00 0.00 57.00 55.32 2kgr n GLN 42 Cb 0.25 -1.50 0.39 0.00 0.11 0.00 0.00 30.24 29.50 2kgr n GLN 42 CO 0.00 0.00 0.00 -1.13 -1.44 0.00 0.00 177.06 174.49 2kgr n SER 43 N -1.32 0.03 -1.03 1.08 3.41 -1.01 -4.87 113.62 109.91 2kgr n SER 43 Ca 0.06 0.51 -0.13 0.00 -0.26 0.00 0.00 58.87 59.05 2kgr n SER 43 Cb 0.13 -0.51 -0.05 0.00 -0.26 0.00 0.00 64.21 63.51 2kgr n SER 43 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 2kgr n SER 44 N -1.53 -4.51 -4.85 4.04 7.64 -0.64 -4.98 113.62 108.78 2kgr n SER 44 Ca 0.04 0.29 -0.32 0.00 1.01 0.00 0.00 58.87 59.90 2kgr n SER 44 Cb 0.22 -3.20 -0.05 0.00 -1.01 0.00 0.00 64.21 60.17 2kgr n SER 44 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 2kgr s LEU 45 N -3.00 3.98 0.57 -3.43 1.43 -1.26 -5.04 118.68 111.92 2kgr s LEU 45 Ca 0.00 1.26 -0.21 0.00 -1.03 0.00 0.00 54.13 54.15 2kgr s LEU 45 Cb 0.00 -4.10 -0.04 0.00 0.03 0.00 0.00 46.19 42.08 2kgr s LEU 45 CO 0.00 -0.28 1.36 -2.84 0.23 0.00 0.00 176.35 174.82 2kgr s PRO 46 N -3.28 3.01 0.56 1.29 0.02 -1.26 -4.79 135.00 130.56 2kgr s PRO 46 Ca 0.54 2.24 0.25 0.00 0.02 0.00 0.00 61.00 64.05 2kgr s PRO 46 Cb -0.10 -2.19 1.56 0.00 0.02 0.00 0.00 34.50 33.79 2kgr s PRO 46 CO 0.22 -1.29 2.14 1.96 -0.33 0.00 0.00 177.00 179.69 2kgr h GLN 47 N 1.29 0.00 0.08 5.54 1.08 -1.97 -0.45 115.11 120.67 2kgr h GLN 47 Ca -0.51 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 56.69 2kgr h GLN 47 Cb 1.31 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.73 2kgr h GLN 47 CO 0.56 0.00 -0.07 0.00 -0.95 0.00 0.00 178.83 178.37 2kgr h ALA 48 N 1.88 -0.14 -0.41 3.87 0.00 -1.99 0.33 119.26 122.80 2kgr h ALA 48 Ca 0.07 -0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.84 2kgr h ALA 48 Cb 0.32 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 2kgr h ALA 48 CO -0.00 -0.59 -0.21 1.96 0.00 0.00 0.00 179.25 180.41 2kgr h GLN 49 N -0.16 0.87 -0.73 0.00 4.20 -1.58 -2.07 115.11 115.63 2kgr h GLN 49 Ca 0.00 -0.38 -0.01 0.00 0.06 0.00 0.00 58.65 58.32 2kgr h GLN 49 Cb 0.15 -0.02 -0.03 0.00 0.30 0.00 0.00 27.48 27.88 2kgr h GLN 49 CO -0.02 1.03 0.43 -0.07 -0.67 0.00 0.00 178.83 179.53 2kgr h LEU 50 N 0.68 0.88 -0.78 1.46 3.38 -0.96 0.19 115.31 120.16 2kgr h LEU 50 Ca 0.09 -0.07 -0.06 0.00 0.09 0.00 0.00 57.88 57.93 2kgr h LEU 50 Cb 0.78 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 41.27 2kgr h LEU 50 CO 0.06 0.69 0.21 0.00 0.09 0.00 0.00 178.44 179.50 2kgr h ALA 51 N 1.23 1.01 -0.37 1.53 0.00 -0.27 0.12 119.26 122.50 2kgr h ALA 51 Ca 0.26 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 2kgr h ALA 51 Cb -0.02 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 2kgr h ALA 51 CO -0.05 0.66 0.16 1.03 0.00 0.00 0.00 179.25 181.05 2kgr h SER 52 N 1.08 0.50 -0.44 0.00 0.87 -0.64 -0.04 113.55 114.88 2kgr h SER 52 Ca 0.23 -0.15 -0.01 0.00 -1.23 0.00 0.00 61.79 60.63 2kgr h SER 52 Cb 0.32 -0.13 -0.02 0.00 -0.44 0.00 0.00 62.40 62.13 2kgr h SER 52 CO -0.01 0.51 0.24 0.40 -0.53 0.00 0.00 176.83 177.45 2kgr h ILE 53 N 0.45 1.16 -0.08 2.23 2.04 -0.31 0.62 117.51 123.62 2kgr h ILE 53 Ca 0.12 -0.42 0.00 0.00 1.00 0.00 0.00 64.86 65.57 2kgr h ILE 53 Cb 0.16 0.63 -0.01 0.00 -0.74 0.00 0.00 36.82 36.86 2kgr h ILE 53 CO -0.01 0.17 0.04 -0.25 0.00 0.00 0.00 178.15 178.10 2kgr h TRP 54 N 0.58 0.07 -0.46 1.37 2.91 -0.60 0.26 115.95 120.07 2kgr h TRP 54 Ca 0.16 0.00 -0.02 0.00 1.13 0.00 0.00 58.89 60.16 2kgr h TRP 54 Cb 0.06 -0.02 -0.02 0.00 -0.51 0.00 0.00 29.16 28.66 2kgr h TRP 54 CO -0.02 0.04 0.19 -0.97 -1.03 0.00 0.00 178.44 176.65 2kgr h ASN 55 N 0.08 0.60 0.33 2.65 -0.73 -0.77 0.31 115.58 118.05 2kgr h ASN 55 Ca 0.03 -0.06 -0.18 0.00 1.87 0.00 0.00 56.30 57.96 2kgr h ASN 55 Cb 0.00 -0.15 -0.01 0.00 0.27 0.00 0.00 38.32 38.43 2kgr h ASN 55 CO -0.02 0.54 -0.72 -0.07 -0.37 0.00 0.00 177.43 176.79 2kgr h LEU 56 N 0.66 0.40 0.01 0.34 3.38 -0.44 -3.36 115.31 116.30 2kgr h LEU 56 Ca 0.16 -0.26 -0.00 0.00 0.09 0.00 0.00 57.88 57.87 2kgr h LEU 56 Cb 0.13 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 40.76 2kgr h LEU 56 CO -0.02 0.99 -0.01 -1.28 0.09 0.00 0.00 178.44 178.22 2kgr h SER 57 N 0.23 -0.02 -1.76 -0.43 0.87 0.28 -3.43 113.55 109.30 2kgr h SER 57 Ca -0.03 -0.37 -0.46 0.00 -1.23 0.00 0.00 61.79 59.70 2kgr h SER 57 Cb 1.28 0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 63.21 2kgr h SER 57 CO 0.12 0.66 1.24 -0.62 -0.53 0.00 0.00 176.83 177.70 2kgr s ASP 58 N -5.77 5.26 0.10 6.23 -1.08 0.10 -4.87 116.67 116.64 2kgr s ASP 58 Ca -0.07 0.14 -0.32 0.00 -0.52 0.00 0.00 52.55 51.78 2kgr s ASP 58 Cb -0.01 -2.54 -0.13 0.00 -1.46 0.00 0.00 42.92 38.78 2kgr s ASP 58 CO 0.27 -2.43 1.51 0.40 0.52 0.00 0.00 175.17 175.43 2kgr h ILE 59 N 6.94 0.00 -0.50 4.11 1.08 -1.83 -2.86 117.51 124.45 2kgr h ILE 59 Ca -0.20 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.27 2kgr h ILE 59 Cb 1.13 0.00 0.00 0.00 -3.07 0.00 0.00 36.82 34.88 2kgr h ILE 59 CO 1.22 0.00 0.00 -0.67 -0.69 0.00 0.00 178.15 178.01 2kgr n ASP 60 N -5.23 3.62 -3.03 1.72 2.03 -1.26 -4.99 116.55 109.41 2kgr n ASP 60 Ca -0.08 -2.17 -0.04 0.00 0.52 0.00 0.00 54.79 53.03 2kgr n ASP 60 Cb 0.38 -0.39 0.00 0.00 -0.72 0.00 0.00 41.12 40.39 2kgr n ASP 60 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kgr n GLN 61 N 0.85 -1.66 -0.08 -0.67 6.02 -1.08 -4.98 117.38 115.77 2kgr n GLN 61 Ca 0.19 1.66 -0.19 0.00 -0.01 0.00 0.00 57.00 58.65 2kgr n GLN 61 Cb 0.60 -5.56 -0.13 0.00 1.02 0.00 0.00 30.24 26.18 2kgr n GLN 61 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 177.06 172.58 2kgr n ASP 62 N -1.33 1.94 0.00 1.08 2.03 -1.26 -5.02 116.55 114.00 2kgr n ASP 62 Ca 0.02 -0.01 0.00 0.00 0.52 0.00 0.00 54.79 55.32 2kgr n ASP 62 Cb 0.50 -0.51 0.00 0.00 -0.72 0.00 0.00 41.12 40.39 2kgr n ASP 62 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kgr n GLY 63 N 2.14 1.04 2.94 0.27 0.00 -1.26 -5.07 105.19 105.25 2kgr n GLY 63 Ca -0.40 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.39 2kgr n GLY 63 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kgr s LYS 64 N -0.60 1.26 -0.33 1.61 1.02 -1.26 -1.79 119.74 119.65 2kgr s LYS 64 Ca 0.00 -0.24 -0.16 0.00 0.02 0.00 0.00 55.97 55.60 2kgr s LYS 64 Cb 0.00 -1.17 -0.02 0.00 -0.52 0.00 0.00 37.83 36.12 2kgr s LYS 64 CO 0.00 -0.07 0.40 -0.51 -0.92 0.00 0.00 175.35 174.25 2kgr s LEU 65 N 0.97 4.32 0.00 3.17 1.43 -1.08 -4.91 118.68 122.58 2kgr s LEU 65 Ca -0.10 -0.06 -0.01 0.00 -1.03 0.00 0.00 54.13 52.93 2kgr s LEU 65 Cb -0.15 -2.41 0.02 0.00 0.03 0.00 0.00 46.19 43.68 2kgr s LEU 65 CO 0.00 -0.33 0.12 0.35 0.23 0.00 0.00 176.35 176.72 2kgr n THR 66 N 5.25 0.00 -0.15 5.49 -2.24 -1.26 -0.25 114.28 121.13 2kgr n THR 66 Ca -0.08 -0.10 -0.11 0.00 -2.27 0.00 0.00 64.05 61.49 2kgr n THR 66 Cb 0.50 -1.85 -0.01 0.00 -2.10 0.00 0.00 70.33 66.86 2kgr n THR 66 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2kgr h ALA 67 N -1.73 0.59 -0.40 6.98 0.00 -1.96 0.10 119.26 122.84 2kgr h ALA 67 Ca -0.04 -0.33 0.03 0.00 0.00 0.00 0.00 54.91 54.57 2kgr h ALA 67 Cb 0.11 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 2kgr h ALA 67 CO 0.03 0.48 0.20 0.93 0.00 0.00 0.00 179.25 180.89 2kgr h GLU 68 N 0.66 0.39 -0.20 0.00 3.07 -1.94 -1.54 114.58 115.02 2kgr h GLU 68 Ca 0.11 -0.02 -0.12 0.00 -0.50 0.00 0.00 59.36 58.82 2kgr h GLU 68 Cb 0.65 -0.09 -0.00 0.00 -0.84 0.00 0.00 28.75 28.47 2kgr h GLU 68 CO 0.04 0.26 -0.34 0.93 -1.40 0.00 0.00 179.01 178.50 2kgr h GLU 69 N 0.40 0.58 -0.44 2.33 4.39 -1.88 -2.86 114.58 117.11 2kgr h GLU 69 Ca 0.17 -0.36 0.04 0.00 0.34 0.00 0.00 59.36 59.55 2kgr h GLU 69 Cb 0.08 0.04 -0.04 0.00 -0.10 0.00 0.00 28.75 28.73 2kgr h GLU 69 CO -0.12 0.97 0.21 0.35 -1.16 0.00 0.00 179.01 179.26 2kgr h PHE 70 N 0.26 0.38 -0.68 4.33 3.04 -0.62 0.10 116.94 123.75 2kgr h PHE 70 Ca 0.01 0.02 -0.01 0.00 3.98 0.00 0.00 57.97 61.97 2kgr h PHE 70 Cb 0.93 -0.11 -0.03 0.00 2.56 0.00 0.00 35.95 39.30 2kgr h PHE 70 CO 0.09 0.19 0.40 0.82 -2.02 0.00 0.00 178.31 177.78 2kgr h ILE 71 N 0.42 1.20 0.03 1.41 2.04 -1.29 0.11 117.51 121.44 2kgr h ILE 71 Ca 0.19 -0.48 -0.00 0.00 1.00 0.00 0.00 64.86 65.57 2kgr h ILE 71 Cb 0.11 0.28 0.00 0.00 -0.74 0.00 0.00 36.82 36.47 2kgr h ILE 71 CO -0.14 0.22 -0.02 0.25 0.00 0.00 0.00 178.15 178.46 2kgr h LEU 72 N 0.93 -0.04 0.29 1.44 5.85 -1.15 -1.18 115.31 121.45 2kgr h LEU 72 Ca 0.24 -0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.88 2kgr h LEU 72 Cb 0.00 0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.04 2kgr h LEU 72 CO -0.04 0.04 -0.14 0.00 -0.34 0.00 0.00 178.44 177.96 2kgr h ALA 73 N 0.85 -0.39 0.00 1.25 0.00 -0.52 -2.46 119.26 118.00 2kgr h ALA 73 Ca -0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 54.91 54.78 2kgr h ALA 73 Cb 0.10 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 2kgr h ALA 73 CO 0.01 -0.72 -0.17 0.52 0.00 0.00 0.00 179.25 178.89 2kgr h MET 74 N -0.39 0.00 -0.25 0.00 2.86 -0.77 0.84 114.93 117.22 2kgr h MET 74 Ca -0.04 0.00 -0.09 0.00 -2.06 0.00 0.00 59.70 57.51 2kgr h MET 74 Cb 0.30 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.95 2kgr h MET 74 CO 0.06 0.17 -0.24 1.25 1.06 0.00 0.00 176.91 179.22 2kgr h HIS 75 N 0.00 0.52 -0.33 -0.22 6.17 -0.95 0.10 115.15 120.45 2kgr h HIS 75 Ca -0.00 -0.11 -0.18 0.00 0.71 0.00 0.00 60.37 60.80 2kgr h HIS 75 Cb 0.43 -0.13 -0.00 0.00 2.52 0.00 0.00 27.41 30.23 2kgr h HIS 75 CO 0.00 0.67 -0.48 -0.07 0.71 0.00 0.00 177.93 178.76 2kgr h LEU 76 N 0.42 0.99 -0.74 0.26 3.38 -0.43 -2.31 115.31 116.89 2kgr h LEU 76 Ca 0.06 -0.51 0.03 0.00 0.09 0.00 0.00 57.88 57.56 2kgr h LEU 76 Cb 0.64 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 41.07 2kgr h LEU 76 CO 0.05 1.30 0.47 0.40 0.09 0.00 0.00 178.44 180.75 2kgr h ILE 77 N 0.71 1.11 -0.87 1.22 5.03 -0.92 0.15 117.51 123.94 2kgr h ILE 77 Ca 0.03 -0.31 0.07 0.00 -0.12 0.00 0.00 64.86 64.52 2kgr h ILE 77 Cb 1.09 0.12 -0.06 0.00 -3.03 0.00 0.00 36.82 34.93 2kgr h ILE 77 CO 0.11 0.17 0.54 -0.78 -0.68 0.00 0.00 178.15 177.51 2kgr h ASP 78 N 0.92 0.85 0.04 1.72 3.58 -0.59 0.21 116.42 123.14 2kgr h ASP 78 Ca 0.29 0.02 -0.00 0.00 0.42 0.00 0.00 57.03 57.76 2kgr h ASP 78 Cb 0.00 -0.16 0.00 0.00 1.72 0.00 0.00 39.33 40.89 2kgr h ASP 78 CO -0.10 0.54 -0.02 0.58 -2.88 0.00 0.00 179.24 177.36 2kgr h VAL 79 N 0.98 1.37 0.00 2.25 2.07 -0.99 -3.31 116.25 118.63 2kgr h VAL 79 Ca 0.38 -1.49 -0.03 0.00 0.82 0.00 0.00 66.70 66.39 2kgr h VAL 79 Cb 0.19 2.34 -0.00 0.00 -1.52 0.00 0.00 31.29 32.29 2kgr h VAL 79 CO -0.18 0.37 -0.12 0.00 0.02 0.00 0.00 177.57 177.66 2kgr h ALA 80 N 0.17 1.68 -0.52 1.67 0.00 -0.43 -1.77 119.26 120.06 2kgr h ALA 80 Ca -0.00 -0.11 0.13 0.00 0.00 0.00 0.00 54.91 54.92 2kgr h ALA 80 Cb 0.64 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.38 2kgr h ALA 80 CO 0.01 0.15 0.36 1.98 0.00 0.00 0.00 179.25 181.75 2kgr h MET 81 N 0.00 0.12 0.00 0.00 -1.53 -0.68 0.21 114.93 113.04 2kgr h MET 81 Ca -0.00 -0.01 0.00 0.00 -3.44 0.00 0.00 59.70 56.25 2kgr h MET 81 Cb 0.23 -0.03 0.00 0.00 -0.55 0.00 0.00 31.60 31.26 2kgr h MET 81 CO 0.02 0.08 0.00 0.45 0.14 0.00 0.00 176.91 177.59 2kgr n SER 82 N -4.42 0.00 0.00 1.39 2.88 -0.66 -4.84 113.62 107.96 2kgr n SER 82 Ca 0.09 -0.56 0.00 0.00 -1.33 0.00 0.00 58.87 57.07 2kgr n SER 82 Cb 0.51 -0.13 0.00 0.00 -0.75 0.00 0.00 64.21 63.84 2kgr n SER 82 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2kgr n GLY 83 N 1.01 0.91 3.83 0.46 0.00 0.73 -5.07 105.19 107.06 2kgr n GLY 83 Ca 0.18 -0.47 -0.34 0.00 0.00 0.00 0.00 46.02 45.39 2kgr n GLY 83 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2kgr s GLN 84 N -1.45 4.09 0.54 1.61 -1.52 -1.21 -5.05 119.66 116.66 2kgr s GLN 84 Ca 0.00 0.70 -0.18 0.00 -1.95 0.00 0.00 55.36 53.93 2kgr s GLN 84 Cb 0.00 -2.72 -0.06 0.00 -0.22 0.00 0.00 33.01 30.00 2kgr s GLN 84 CO 0.00 0.32 1.05 -1.25 -0.25 0.00 0.00 175.29 175.16 2kgr s PRO 85 N -2.36 3.57 -0.00 2.91 0.04 -1.26 -4.57 135.00 133.33 2kgr s PRO 85 Ca 0.46 1.28 0.03 0.00 0.04 0.00 0.00 61.00 62.81 2kgr s PRO 85 Cb -0.14 -2.06 -0.03 0.00 0.04 0.00 0.00 34.50 32.30 2kgr s PRO 85 CO 0.20 -0.61 -0.06 -0.51 0.04 0.00 0.00 177.00 176.05 2kgr s LEU 86 N -3.99 3.20 0.67 -3.56 1.43 -1.26 -4.97 118.68 110.21 2kgr s LEU 86 Ca 0.65 -0.12 -0.15 0.00 -1.03 0.00 0.00 54.13 53.48 2kgr s LEU 86 Cb -0.16 -1.83 0.01 0.00 0.03 0.00 0.00 46.19 44.24 2kgr s LEU 86 CO 0.28 0.29 1.13 -2.84 0.23 0.00 0.00 176.35 175.44 2kgr s PRO 87 N -1.40 2.69 0.21 1.29 0.02 -1.26 -4.97 135.00 131.58 2kgr s PRO 87 Ca 0.17 1.45 -0.03 0.00 0.02 0.00 0.00 61.00 62.62 2kgr s PRO 87 Cb -0.11 -1.93 0.18 0.00 0.02 0.00 0.00 34.50 32.65 2kgr s PRO 87 CO 0.07 -1.35 1.57 -1.00 -0.33 0.00 0.00 177.00 175.96 2kgr h PRO 88 N -0.02 0.60 -5.22 5.54 0.13 -2.00 -3.46 132.00 127.57 2kgr h PRO 88 Ca -0.47 -0.32 -0.43 0.00 -0.87 0.00 0.00 66.00 63.91 2kgr h PRO 88 Cb 1.25 0.01 -0.14 0.00 0.13 0.00 0.00 31.00 32.25 2kgr h PRO 88 CO 0.53 0.91 -0.64 0.14 -0.23 0.00 0.00 178.00 178.71 2kgr s VAL 89 N -4.22 1.21 -0.08 1.56 -7.23 -1.26 -4.97 120.40 105.40 2kgr s VAL 89 Ca -0.08 -2.04 -0.05 0.00 -1.81 0.00 0.00 61.98 58.00 2kgr s VAL 89 Cb 0.12 -2.52 -0.04 0.00 0.56 0.00 0.00 36.38 34.50 2kgr s VAL 89 CO 0.83 -0.21 0.14 -0.22 -0.31 0.00 0.00 175.10 175.33 2kgr s LEU 90 N -3.40 4.31 0.59 1.32 2.96 -1.26 -5.10 118.68 118.10 2kgr s LEU 90 Ca 0.32 0.40 -0.16 0.00 -0.22 0.00 0.00 54.13 54.46 2kgr s LEU 90 Cb 0.06 -2.20 -0.04 0.00 0.50 0.00 0.00 46.19 44.52 2kgr s LEU 90 CO 0.12 0.37 1.07 -2.16 -1.32 0.00 0.00 176.35 174.42 2kgr s PRO 91 N -1.28 3.28 0.44 0.98 0.04 -1.26 -4.94 135.00 132.25 2kgr s PRO 91 Ca 0.18 1.30 0.12 0.00 0.04 0.00 0.00 61.00 62.64 2kgr s PRO 91 Cb -0.12 -2.02 1.00 0.00 0.04 0.00 0.00 34.50 33.39 2kgr s PRO 91 CO 0.08 -0.85 2.03 -1.35 0.04 0.00 0.00 177.00 176.94 2kgr h PRO 92 N 0.56 0.40 0.00 0.56 0.11 -1.98 -0.21 132.00 131.44 2kgr h PRO 92 Ca -0.47 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.61 2kgr h PRO 92 Cb 1.23 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.25 2kgr h PRO 92 CO 0.57 0.27 -0.01 -0.85 -0.21 0.00 0.00 178.00 177.76 2kgr n GLU 93 N -4.48 0.19 0.00 1.05 0.00 -1.26 -2.83 120.64 113.31 2kgr n GLU 93 Ca 0.06 0.15 0.12 0.00 0.00 0.00 0.00 57.16 57.49 2kgr n GLU 93 Cb 0.23 -1.71 0.28 0.00 0.00 0.00 0.00 31.44 30.24 2kgr n GLU 93 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.13 177.79 2kgr n TYR 94 N -2.04 0.00 -2.59 -1.84 4.01 -0.11 -0.13 117.16 114.46 2kgr n TYR 94 Ca 0.06 0.00 -0.42 0.00 -0.16 0.00 0.00 57.90 57.38 2kgr n TYR 94 Cb 0.40 -0.23 -0.03 0.00 -0.31 0.00 0.00 39.34 39.17 2kgr n TYR 94 CO 0.00 0.00 0.00 0.42 -0.46 0.00 0.00 176.86 176.82 2kgr s ILE 95 N -2.92 4.56 0.71 -0.72 1.01 -1.12 -4.78 121.20 117.95 2kgr s ILE 95 Ca 0.13 1.85 -0.15 0.00 0.00 0.00 0.00 60.65 62.48 2kgr s ILE 95 Cb 0.18 -4.19 0.03 0.00 0.01 0.00 0.00 42.46 38.49 2kgr s ILE 95 CO 0.67 0.04 1.19 -2.84 0.00 0.00 0.00 174.94 174.00 2kgr s PRO 96 N 1.83 2.31 0.85 2.79 0.02 -1.26 -4.76 135.00 136.77 2kgr s PRO 96 Ca 0.52 1.71 -0.14 0.00 0.02 0.00 0.00 61.00 63.12 2kgr s PRO 96 Cb -0.22 -1.86 0.03 0.00 0.02 0.00 0.00 34.50 32.48 2kgr s PRO 96 CO 0.22 -1.70 0.68 -2.30 -0.33 0.00 0.00 177.00 173.57 2kgr n PRO 97 N -2.58 -0.01 0.00 5.54 -0.02 -1.26 -2.51 135.00 134.17 2kgr n PRO 97 Ca 0.13 0.06 0.00 0.00 -2.02 0.00 0.00 63.50 61.67 2kgr n PRO 97 Cb 0.50 -2.02 0.00 0.00 -0.02 0.00 0.00 33.50 31.96 2kgr n PRO 97 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 2kgr n SER 98 N -1.67 0.00 0.08 2.55 7.64 -1.26 -4.53 113.62 116.43 2kgr n SER 98 Ca 0.10 0.00 0.12 0.00 1.01 0.00 0.00 58.87 60.10 2kgr n SER 98 Cb 0.52 0.00 0.16 0.00 -1.01 0.00 0.00 64.21 63.88 2kgr n SER 98 CO 0.00 0.00 0.00 -0.26 -3.01 0.00 0.00 175.04 171.77 2kgr h PHE 99 N 0.00 0.00 0.00 1.43 0.04 -1.86 -3.31 116.94 113.24 2kgr h PHE 99 Ca 0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 2kgr h PHE 99 Cb 0.00 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.15 2kgr h PHE 99 CO 0.00 0.00 0.00 0.00 -0.60 0.00 0.00 178.31 177.71 2kgr h ARG 100 N 0.00 0.00 -4.36 1.51 3.08 -1.76 -3.35 114.38 109.50 2kgr h ARG 100 Ca 0.00 0.00 -0.67 0.00 0.07 0.00 0.00 59.98 59.38 2kgr h ARG 100 Cb 0.81 0.00 -0.39 0.00 0.08 0.00 0.00 29.97 30.47 2kgr h ARG 100 CO 0.00 0.00 -0.64 0.50 -1.07 0.00 0.00 179.97 178.76 2kgr s ARG 101 N -3.61 1.76 0.01 0.04 3.52 -1.25 -5.06 118.95 114.35 2kgr s ARG 101 Ca 0.01 -2.03 -0.25 0.00 -0.13 0.00 0.00 55.73 53.34 2kgr s ARG 101 Cb 0.09 -3.35 0.06 0.00 -1.56 0.00 0.00 34.95 30.18 2kgr s ARG 101 CO 0.48 -1.01 0.55 0.54 -0.81 0.00 0.00 175.30 175.05 2kgr s VAL 102 N 0.70 0.02 -0.42 7.11 0.11 -1.26 -4.99 120.40 121.67 2kgr s VAL 102 Ca 0.12 -0.17 -0.12 0.00 -2.93 0.00 0.00 61.98 58.88 2kgr s VAL 102 Cb -0.21 -0.94 0.01 0.00 -1.53 0.00 0.00 36.38 33.71 2kgr s VAL 102 CO -0.06 -0.10 0.54 0.54 -3.33 0.00 0.00 175.10 172.70 2kgr n ARG 103 N 0.66 -1.92 -2.83 1.54 1.74 -1.26 -4.90 116.66 109.69 2kgr n ARG 103 Ca -0.19 1.83 -0.43 0.00 -0.77 0.00 0.00 57.85 58.29 2kgr n ARG 103 Cb 0.59 -5.17 -0.04 0.00 -1.02 0.00 0.00 32.46 26.82 2kgr n ARG 103 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 2kgr s LEU 104 N -2.64 4.18 -0.27 0.55 1.43 -1.26 -4.99 118.68 115.69 2kgr s LEU 104 Ca 0.18 -0.70 -0.29 0.00 -1.03 0.00 0.00 54.13 52.29 2kgr s LEU 104 Cb -0.05 -2.59 -0.01 0.00 0.03 0.00 0.00 46.19 43.57 2kgr s LEU 104 CO 0.67 -1.38 1.43 -1.61 0.23 0.00 0.00 176.35 175.68 2kgr s GLU 105 N 4.13 3.87 -0.32 1.70 2.02 -1.26 -4.98 118.70 123.86 2kgr s GLU 105 Ca 0.26 1.41 -0.04 0.00 0.02 0.00 0.00 54.97 56.62 2kgr s GLU 105 Cb -0.15 -3.94 0.04 0.00 0.10 0.00 0.00 34.13 30.19 2kgr s GLU 105 CO 0.14 -1.19 0.05 -3.38 0.02 0.00 0.00 175.26 170.91 2kgr s HIS 106 N 4.70 3.24 -0.07 1.61 -3.43 -1.26 -5.07 115.29 115.01 2kgr s HIS 106 Ca 0.62 -1.59 0.03 0.00 -0.80 0.00 0.00 55.06 53.32 2kgr s HIS 106 Cb -0.20 -2.20 0.01 0.00 -1.43 0.00 0.00 32.58 28.77 2kgr s HIS 106 CO 0.25 -0.75 -0.13 -1.58 -2.00 0.00 0.00 174.74 170.53 2kgr s HIS 107 N 1.34 1.53 0.12 0.38 5.04 -1.26 -5.14 115.29 117.31 2kgr s HIS 107 Ca -0.03 -0.56 0.08 0.00 -1.54 0.00 0.00 55.06 53.01 2kgr s HIS 107 Cb -0.19 -1.11 -0.04 0.00 0.04 0.00 0.00 32.58 31.28 2kgr s HIS 107 CO 0.01 -0.27 -0.11 -3.38 -2.34 0.00 0.00 174.74 168.64 2kgr s HIS 108 N 0.59 2.69 0.46 3.88 -3.43 -1.26 -5.14 115.29 113.08 2kgr s HIS 108 Ca -0.14 -0.18 0.06 0.00 -0.80 0.00 0.00 55.06 54.00 2kgr s HIS 108 Cb -0.15 -1.40 0.02 0.00 -1.43 0.00 0.00 32.58 29.62 2kgr s HIS 108 CO 0.04 0.43 0.63 -1.01 -2.00 0.00 0.00 174.74 172.84 2kgr s HIS 109 N -1.28 2.75 -0.07 0.38 3.76 -1.26 -5.12 115.29 114.44 2kgr s HIS 109 Ca 0.21 -0.32 0.03 0.00 -0.15 0.00 0.00 55.06 54.83 2kgr s HIS 109 Cb -0.11 -2.47 0.01 0.00 1.11 0.00 0.00 32.58 31.13 2kgr s HIS 109 CO 0.13 -0.57 -0.15 -1.58 -0.85 0.00 0.00 174.74 171.72 2kgr s HIS 110 N -2.47 1.68 -2.06 1.40 2.46 -1.26 -5.36 115.29 109.68 2kgr s HIS 110 Ca 0.56 -0.64 0.17 0.00 0.47 0.00 0.00 55.06 55.61 2kgr s HIS 110 Cb -0.10 -1.20 0.13 0.00 -0.13 0.00 0.00 32.58 31.28 2kgr s HIS 110 CO 0.35 -0.31 1.02 0.72 -2.47 0.00 0.00 174.74 174.05