#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 4.14 -0.44 0.54 0.02 -1.26 -4.96 135.00 133.04 2kgr s PRO 2 Ca 0.00 2.59 -0.14 0.00 0.02 0.00 0.00 61.00 63.47 2kgr s PRO 2 Cb 0.00 -4.09 0.06 0.00 0.02 0.00 0.00 34.50 30.49 2kgr s PRO 2 CO 0.00 -0.94 0.34 0.08 -0.33 0.00 0.00 177.00 176.15 2kgr s VAL 3 N 4.25 5.02 -0.21 3.83 1.01 -1.26 -5.03 120.40 127.99 2kgr s VAL 3 Ca 0.87 -1.03 0.02 0.00 0.00 0.00 0.00 61.98 61.83 2kgr s VAL 3 Cb -0.43 -3.95 0.04 0.00 0.00 0.00 0.00 36.38 32.04 2kgr s VAL 3 CO 0.40 -0.49 -0.13 0.00 0.00 0.00 0.00 175.10 174.89 2kgr s ALA 4 N 1.60 2.26 -0.79 5.51 0.00 -1.26 -5.07 121.76 124.01 2kgr s ALA 4 Ca 0.04 -1.39 -0.25 0.00 0.00 0.00 0.00 51.96 50.36 2kgr s ALA 4 Cb -0.23 -1.36 0.04 0.00 0.00 0.00 0.00 23.12 21.58 2kgr s ALA 4 CO 0.06 -0.83 1.26 -2.00 0.00 0.00 0.00 175.76 174.25 2kgr s GLU 5 N 1.28 3.28 -0.16 0.00 2.12 -1.26 -4.93 118.70 119.03 2kgr s GLU 5 Ca -0.02 -0.58 -0.05 0.00 0.36 0.00 0.00 54.97 54.68 2kgr s GLU 5 Cb -0.17 -4.46 0.08 0.00 0.26 0.00 0.00 34.13 29.84 2kgr s GLU 5 CO -0.08 -2.09 0.29 -0.46 -0.54 0.00 0.00 175.26 172.38 2kgr s TRP 6 N 5.18 -0.50 -1.38 5.30 -0.00 -1.26 -4.93 118.94 121.35 2kgr s TRP 6 Ca 0.35 0.96 -0.12 0.00 -0.00 0.00 0.00 56.10 57.29 2kgr s TRP 6 Cb -0.08 -0.02 0.10 0.00 -0.00 0.00 0.00 33.47 33.47 2kgr s TRP 6 CO 0.08 -0.43 2.07 0.00 -0.00 0.00 0.00 176.95 178.67 2kgr n ALA 7 N 5.36 5.44 -3.76 5.86 0.00 0.12 -4.83 120.51 128.69 2kgr n ALA 7 Ca -0.06 -4.07 -0.25 0.00 0.00 0.00 0.00 53.44 49.06 2kgr n ALA 7 Cb 0.50 -3.30 -0.17 0.00 0.00 0.00 0.00 19.45 16.48 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 1.99 0.44 0.02 0.00 0.11 -1.26 -4.64 120.40 117.05 2kgr s VAL 8 Ca 0.44 -0.10 -0.35 0.00 -2.93 0.00 0.00 61.98 59.04 2kgr s VAL 8 Cb 0.12 -0.70 -0.18 0.00 -1.53 0.00 0.00 36.38 34.09 2kgr s VAL 8 CO -0.05 0.12 0.92 -2.65 -3.33 0.00 0.00 175.10 170.11 2kgr n PRO 9 N 5.11 0.00 0.06 1.54 -0.02 -1.26 -4.79 135.00 135.64 2kgr n PRO 9 Ca -0.08 0.00 0.17 0.00 -2.02 0.00 0.00 63.50 61.58 2kgr n PRO 9 Cb 0.49 -1.31 0.68 0.00 -0.02 0.00 0.00 33.50 33.34 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 2.54 0.00 -0.88 -0.52 4.15 -1.99 -0.26 115.11 118.14 2kgr h GLN 10 Ca -0.44 0.00 0.07 0.00 0.77 0.00 0.00 58.65 59.05 2kgr h GLN 10 Cb 1.29 0.00 -0.06 0.00 0.21 0.00 0.00 27.48 28.91 2kgr h GLN 10 CO 0.58 0.00 0.54 0.66 -1.93 0.00 0.00 178.83 178.68 2kgr h SER 11 N 0.00 0.85 -0.23 -0.69 4.64 -1.99 0.12 113.55 116.24 2kgr h SER 11 Ca 0.19 0.02 -0.11 0.00 -0.47 0.00 0.00 61.79 61.42 2kgr h SER 11 Cb 0.78 -0.16 -0.00 0.00 -0.31 0.00 0.00 62.40 62.71 2kgr h SER 11 CO -0.00 0.53 -0.29 0.28 -0.87 0.00 0.00 176.83 176.48 2kgr h SER 12 N 0.98 0.65 0.70 4.97 0.02 -1.38 -2.71 113.55 116.79 2kgr h SER 12 Ca 0.39 -0.50 -0.20 0.00 -0.84 0.00 0.00 61.79 60.64 2kgr h SER 12 Cb 0.20 -0.19 -0.02 0.00 0.14 0.00 0.00 62.40 62.54 2kgr h SER 12 CO -0.18 1.02 -0.92 0.08 -1.14 0.00 0.00 176.83 175.68 2kgr h ARG 13 N 0.30 0.13 -0.51 3.45 0.11 -1.35 -2.04 114.38 114.48 2kgr h ARG 13 Ca 0.03 -0.17 -0.08 0.00 0.10 0.00 0.00 59.98 59.87 2kgr h ARG 13 Cb 0.86 0.05 -0.02 0.00 1.11 0.00 0.00 29.97 31.97 2kgr h ARG 13 CO 0.07 0.96 0.00 -0.07 0.10 0.00 0.00 179.97 181.04 2kgr h LEU 14 N 0.07 0.82 -0.36 0.08 3.38 -0.84 -0.23 115.31 118.22 2kgr h LEU 14 Ca -0.04 -0.20 -0.06 0.00 0.09 0.00 0.00 57.88 57.67 2kgr h LEU 14 Cb 1.59 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 42.11 2kgr h LEU 14 CO 0.14 0.88 0.01 0.50 0.09 0.00 0.00 178.44 180.05 2kgr h LYS 15 N 0.79 0.64 -0.06 1.13 3.64 -1.31 -3.03 116.57 118.36 2kgr h LYS 15 Ca 0.15 -0.20 -0.13 0.00 -1.27 0.00 0.00 60.65 59.20 2kgr h LYS 15 Cb 0.47 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.21 2kgr h LYS 15 CO 0.02 0.74 -0.57 -0.92 -2.27 0.00 0.00 179.45 176.46 2kgr h TYR 16 N 0.46 0.24 -0.11 1.91 3.20 -1.23 -2.36 116.97 119.08 2kgr h TYR 16 Ca 0.10 -0.09 0.03 0.00 3.14 0.00 0.00 58.73 61.92 2kgr h TYR 16 Cb 0.45 -0.04 -0.00 0.00 1.54 0.00 0.00 36.73 38.67 2kgr h TYR 16 CO 0.04 0.71 0.15 -0.09 -1.64 0.00 0.00 178.16 177.33 2kgr h ARG 17 N 0.14 0.00 0.00 1.82 2.43 -0.92 0.95 114.38 118.80 2kgr h ARG 17 Ca -0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 2kgr h ARG 17 Cb 1.05 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.60 2kgr h ARG 17 CO 0.09 0.00 -0.19 1.04 -1.51 0.00 0.00 179.97 179.40 2kgr n GLN 18 N -3.65 0.18 -2.69 0.20 6.02 -0.89 -1.00 117.38 115.55 2kgr n GLN 18 Ca -0.00 0.12 -0.03 0.00 -0.01 0.00 0.00 57.00 57.07 2kgr n GLN 18 Cb 0.25 -1.68 0.12 0.00 1.02 0.00 0.00 30.24 29.95 2kgr n GLN 18 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 2kgr n LEU 19 N -1.98 -1.18 0.00 1.08 7.94 0.13 0.65 117.00 123.63 2kgr n LEU 19 Ca 0.05 -3.27 0.00 0.00 -1.11 0.00 0.00 56.01 51.68 2kgr n LEU 19 Cb 0.40 0.12 0.00 0.00 0.53 0.00 0.00 43.42 44.48 2kgr n LEU 19 CO 0.31 1.69 0.19 0.49 -1.11 0.00 0.00 177.39 178.97 2kgr n PHE 20 N -1.19 0.00 -0.27 1.96 3.01 0.29 -4.87 117.46 116.39 2kgr n PHE 20 Ca -0.11 0.00 0.08 0.00 1.01 0.00 0.00 57.45 58.43 2kgr n PHE 20 Cb 0.86 0.00 0.21 0.00 -0.01 0.00 0.00 39.48 40.54 2kgr n PHE 20 CO 0.00 0.00 0.00 -0.97 1.01 0.00 0.00 176.76 176.80 2kgr h ASN 21 N 0.00 -0.14 0.16 4.37 -0.73 -0.61 0.65 115.58 119.28 2kgr h ASN 21 Ca 0.00 0.18 -0.01 0.00 1.87 0.00 0.00 56.30 58.34 2kgr h ASN 21 Cb 0.00 0.28 -0.00 0.00 0.27 0.00 0.00 38.32 38.87 2kgr h ASN 21 CO 0.00 -0.13 -0.06 0.28 -0.37 0.00 0.00 177.43 177.15 2kgr h SER 22 N 0.18 0.00 0.02 1.15 0.02 -0.07 -2.97 113.55 111.89 2kgr h SER 22 Ca 0.46 0.00 -0.39 0.00 -0.84 0.00 0.00 61.79 61.02 2kgr h SER 22 Cb 0.84 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 63.33 2kgr h SER 22 CO -0.62 0.06 -2.26 1.41 -1.14 0.00 0.00 176.83 174.28 2kgr n HIS 23 N -3.80 0.37 -2.09 3.45 8.25 0.21 -4.95 115.22 116.65 2kgr n HIS 23 Ca -0.02 0.11 -0.42 0.00 -0.26 0.00 0.00 57.72 57.12 2kgr n HIS 23 Cb 0.15 -1.04 -0.03 0.00 1.12 0.00 0.00 29.99 30.19 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 -6.95 6.74 0.00 0.41 2.15 -0.02 -4.86 116.67 114.15 2kgr s ASP 24 Ca -0.33 2.27 0.12 0.00 0.43 0.00 0.00 52.55 55.05 2kgr s ASP 24 Cb 0.10 -2.56 0.20 0.00 -0.30 0.00 0.00 42.92 40.36 2kgr s ASP 24 CO 0.60 -0.79 1.04 2.29 -0.17 0.00 0.00 175.17 178.14 2kgr n LYS 25 N 5.49 0.00 -0.67 4.34 2.85 -1.26 -4.76 118.16 124.14 2kgr n LYS 25 Ca 0.14 -1.40 0.00 0.00 -1.05 0.00 0.00 58.31 56.00 2kgr n LYS 25 Cb 0.42 -0.14 0.00 0.00 -0.65 0.00 0.00 35.03 34.66 2kgr n LYS 25 CO 0.00 0.00 0.00 -2.37 -0.05 0.00 0.00 177.40 174.98 2kgr n THR 26 N 0.24 0.00 -2.56 0.58 5.66 -1.26 -5.05 114.28 111.88 2kgr n THR 26 Ca 0.00 0.00 -0.43 0.00 -3.05 0.00 0.00 64.05 60.57 2kgr n THR 26 Cb 0.90 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.68 2kgr n THR 26 CO 0.00 0.00 0.00 0.80 -3.05 0.00 0.00 175.07 172.82 2kgr n MET 27 N 0.00 3.59 -0.04 1.09 1.56 -1.26 -4.76 117.12 117.31 2kgr n MET 27 Ca 0.00 -3.68 -0.00 0.00 -0.27 0.00 0.00 57.70 53.74 2kgr n MET 27 Cb 0.00 -2.93 -0.00 0.00 2.15 0.00 0.00 33.22 32.44 2kgr n MET 27 CO 0.00 0.00 0.00 0.77 -0.73 0.00 0.00 175.97 176.01 2kgr h SER 28 N 6.15 -0.01 0.00 6.12 0.02 -1.99 -3.47 113.55 120.36 2kgr h SER 28 Ca 0.36 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.31 2kgr h SER 28 Cb 0.70 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.25 2kgr h SER 28 CO 1.49 0.44 0.00 0.61 -1.14 0.00 0.00 176.83 178.23 2kgr n GLY 29 N 1.77 2.57 3.41 -3.77 0.00 -1.26 -4.88 105.19 103.03 2kgr n GLY 29 Ca -0.00 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.86 2kgr n GLY 29 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 2kgr s HIS 30 N -0.32 -0.46 0.35 1.61 0.00 -1.26 -2.54 115.29 112.66 2kgr s HIS 30 Ca 0.00 0.72 0.07 0.00 -3.00 0.00 0.00 55.06 52.85 2kgr s HIS 30 Cb 0.00 0.30 -0.01 0.00 -4.00 0.00 0.00 32.58 28.87 2kgr s HIS 30 CO 0.00 -0.55 0.46 -0.51 -1.00 0.00 0.00 174.74 173.14 2kgr s LEU 31 N -1.41 3.89 0.58 5.38 1.43 0.98 -4.93 118.68 124.61 2kgr s LEU 31 Ca -0.10 -0.25 -0.05 0.00 -1.03 0.00 0.00 54.13 52.70 2kgr s LEU 31 Cb -0.02 -2.68 0.01 0.00 0.03 0.00 0.00 46.19 43.53 2kgr s LEU 31 CO 0.06 -0.47 0.87 0.42 0.23 0.00 0.00 176.35 177.46 2kgr s THR 32 N -2.21 3.48 0.07 5.49 -4.23 -1.26 -1.36 115.64 115.61 2kgr s THR 32 Ca 0.46 -0.14 -0.21 0.00 -1.18 0.00 0.00 61.69 60.62 2kgr s THR 32 Cb -0.09 -3.37 -0.08 0.00 1.34 0.00 0.00 72.50 70.29 2kgr s THR 32 CO 0.31 -0.36 1.33 1.23 -0.54 0.00 0.00 174.62 176.59 2kgr h GLY 33 N -0.13 -1.24 0.21 3.99 0.00 -1.20 0.40 103.07 105.10 2kgr h GLY 33 Ca -0.45 0.64 0.12 0.00 0.00 0.00 0.00 47.33 47.64 2kgr h GLY 33 CO 0.60 -0.35 0.21 -2.55 0.00 0.00 0.00 176.54 174.44 2kgr h PRO 34 N -0.41 0.34 0.28 4.80 0.11 -1.96 0.19 132.00 135.36 2kgr h PRO 34 Ca 0.01 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 66.09 2kgr h PRO 34 Cb 0.44 -0.08 -0.00 0.00 0.11 0.00 0.00 31.00 31.47 2kgr h PRO 34 CO -0.22 0.23 -0.16 1.96 -0.21 0.00 0.00 178.00 179.59 2kgr h GLN 35 N 0.35 -0.41 -0.19 1.05 4.20 -1.89 0.18 115.11 118.41 2kgr h GLN 35 Ca 0.35 0.03 0.03 0.00 0.06 0.00 0.00 58.65 59.11 2kgr h GLN 35 Cb 0.51 0.09 -0.03 0.00 0.30 0.00 0.00 27.48 28.35 2kgr h GLN 35 CO -0.38 -0.27 0.03 0.00 -0.67 0.00 0.00 178.83 177.53 2kgr h ALA 36 N 0.29 0.18 -0.31 3.87 0.00 -0.49 -2.71 119.26 120.09 2kgr h ALA 36 Ca -0.03 0.04 -0.06 0.00 0.00 0.00 0.00 54.91 54.86 2kgr h ALA 36 Cb 0.35 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 2kgr h ALA 36 CO 0.04 -0.41 -0.05 0.00 0.00 0.00 0.00 179.25 178.83 2kgr h ARG 37 N 0.10 0.50 -0.64 0.00 3.08 -0.45 -0.80 114.38 116.17 2kgr h ARG 37 Ca 0.09 -0.12 -0.01 0.00 0.07 0.00 0.00 59.98 60.00 2kgr h ARG 37 Cb 0.09 -0.07 -0.03 0.00 0.08 0.00 0.00 29.97 30.04 2kgr h ARG 37 CO -0.12 0.57 0.35 1.15 -1.07 0.00 0.00 179.97 180.84 2kgr h THR 38 N 0.47 1.20 -0.22 2.04 2.02 -0.34 -0.28 112.91 117.80 2kgr h THR 38 Ca 0.10 -0.51 -0.18 0.00 0.77 0.00 0.00 66.41 66.59 2kgr h THR 38 Cb 0.39 0.38 -0.00 0.00 -1.74 0.00 0.00 68.15 67.18 2kgr h THR 38 CO 0.02 0.22 -0.59 0.40 0.37 0.00 0.00 175.52 175.94 2kgr h ILE 39 N 0.87 1.30 -0.83 3.11 2.04 -1.20 -3.15 117.51 119.64 2kgr h ILE 39 Ca 0.22 -1.81 0.04 0.00 1.00 0.00 0.00 64.86 64.31 2kgr h ILE 39 Cb 0.04 1.75 -0.05 0.00 -0.74 0.00 0.00 36.82 37.82 2kgr h ILE 39 CO -0.04 0.58 0.53 -0.07 0.00 0.00 0.00 178.15 179.15 2kgr h LEU 40 N 0.54 0.86 -1.29 1.44 3.38 -0.70 -2.33 115.31 117.20 2kgr h LEU 40 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 2kgr h LEU 40 Cb 1.18 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 41.74 2kgr h LEU 40 CO 0.12 0.58 0.00 0.24 0.09 0.00 0.00 178.44 179.47 2kgr h MET 41 N 1.01 0.00 0.00 1.13 2.86 -1.02 -3.00 114.93 115.91 2kgr h MET 41 Ca 0.34 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.98 2kgr h MET 41 Cb 0.05 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.71 2kgr h MET 41 CO -0.13 0.00 0.00 1.04 1.06 0.00 0.00 176.91 178.88 2kgr n GLN 42 N -2.84 0.58 0.17 1.72 1.13 -0.88 -1.90 117.38 115.36 2kgr n GLN 42 Ca 0.01 0.02 0.13 0.00 -1.94 0.00 0.00 57.00 55.22 2kgr n GLN 42 Cb 0.27 -1.50 0.29 0.00 0.11 0.00 0.00 30.24 29.41 2kgr n GLN 42 CO 0.00 0.00 0.00 0.66 -1.44 0.00 0.00 177.06 176.28 2kgr h SER 43 N 0.00 0.00 -0.31 1.08 4.64 -1.69 -3.47 113.55 113.80 2kgr h SER 43 Ca 0.00 0.00 -0.13 0.00 -0.47 0.00 0.00 61.79 61.19 2kgr h SER 43 Cb 0.06 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.09 2kgr h SER 43 CO 0.00 0.00 -0.12 -1.20 -0.87 0.00 0.00 176.83 174.64 2kgr n SER 44 N -2.70 -4.43 -4.83 4.97 7.64 -0.80 -5.01 113.62 108.47 2kgr n SER 44 Ca 0.05 0.16 -0.32 0.00 1.01 0.00 0.00 58.87 59.76 2kgr n SER 44 Cb 0.48 -2.49 -0.03 0.00 -1.01 0.00 0.00 64.21 61.16 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 -1.46 3.62 0.48 -3.43 1.43 -1.26 -5.02 118.68 113.04 2kgr s LEU 45 Ca 0.00 1.64 -0.23 0.00 -1.03 0.00 0.00 54.13 54.51 2kgr s LEU 45 Cb 0.00 -4.52 -0.07 0.00 0.03 0.00 0.00 46.19 41.64 2kgr s LEU 45 CO 0.00 -0.70 1.28 -2.16 0.23 0.00 0.00 176.35 174.99 2kgr s PRO 46 N -4.00 3.56 0.54 1.29 0.04 -1.26 -4.83 135.00 130.34 2kgr s PRO 46 Ca 0.60 2.05 0.22 0.00 0.04 0.00 0.00 61.00 63.92 2kgr s PRO 46 Cb -0.11 -2.43 1.43 0.00 0.04 0.00 0.00 34.50 33.43 2kgr s PRO 46 CO 0.31 -0.80 2.11 -0.56 0.04 0.00 0.00 177.00 178.11 2kgr h GLN 47 N 1.96 0.00 -0.48 4.56 3.07 -1.98 -0.89 115.11 121.34 2kgr h GLN 47 Ca -0.50 0.00 0.03 0.00 0.09 0.00 0.00 58.65 58.27 2kgr h GLN 47 Cb 1.27 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 28.79 2kgr h GLN 47 CO 0.60 0.00 0.28 0.00 0.09 0.00 0.00 178.83 179.79 2kgr h ALA 48 N 1.88 0.62 -0.11 0.06 0.00 -2.00 0.10 119.26 119.81 2kgr h ALA 48 Ca 0.08 -0.00 -0.19 0.00 0.00 0.00 0.00 54.91 54.80 2kgr h ALA 48 Cb 0.37 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 2kgr h ALA 48 CO -0.00 -0.04 -0.73 1.96 0.00 0.00 0.00 179.25 180.45 2kgr h GLN 49 N 0.55 0.53 -0.62 0.00 4.20 -1.57 -2.97 115.11 115.23 2kgr h GLN 49 Ca 0.20 -0.42 -0.00 0.00 0.06 0.00 0.00 58.65 58.48 2kgr h GLN 49 Cb 0.04 0.09 -0.03 0.00 0.30 0.00 0.00 27.48 27.87 2kgr h GLN 49 CO -0.10 1.05 0.38 -0.07 -0.67 0.00 0.00 178.83 179.42 2kgr h LEU 50 N 0.37 0.74 -0.88 1.46 3.38 -0.74 0.28 115.31 119.91 2kgr h LEU 50 Ca -0.03 -0.06 -0.07 0.00 0.09 0.00 0.00 57.88 57.81 2kgr h LEU 50 Cb 1.31 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.85 2kgr h LEU 50 CO 0.13 0.58 0.07 0.00 0.09 0.00 0.00 178.44 179.31 2kgr h ALA 51 N 1.19 1.08 -0.44 1.53 0.00 -0.85 0.90 119.26 122.67 2kgr h ALA 51 Ca 0.22 -0.25 -0.08 0.00 0.00 0.00 0.00 54.91 54.80 2kgr h ALA 51 Cb -0.03 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 2kgr h ALA 51 CO -0.04 0.59 -0.03 1.03 0.00 0.00 0.00 179.25 180.80 2kgr h SER 52 N 0.85 0.79 -0.27 0.00 0.87 -1.22 -0.21 113.55 114.36 2kgr h SER 52 Ca 0.17 -0.33 0.00 0.00 -1.23 0.00 0.00 61.79 60.41 2kgr h SER 52 Cb 0.40 -0.21 -0.01 0.00 -0.44 0.00 0.00 62.40 62.14 2kgr h SER 52 CO 0.01 0.93 0.18 0.40 -0.53 0.00 0.00 176.83 177.82 2kgr h ILE 53 N 0.64 1.07 -0.04 2.23 2.04 -0.11 -0.85 117.51 122.50 2kgr h ILE 53 Ca 0.12 -0.13 0.01 0.00 1.00 0.00 0.00 64.86 65.86 2kgr h ILE 53 Cb 0.54 0.68 -0.01 0.00 -0.74 0.00 0.00 36.82 37.30 2kgr h ILE 53 CO 0.03 0.07 0.00 -0.25 0.00 0.00 0.00 178.15 178.00 2kgr h TRP 54 N 0.36 0.00 -0.13 1.37 2.91 -0.66 0.38 115.95 120.18 2kgr h TRP 54 Ca 0.10 0.00 -0.01 0.00 1.13 0.00 0.00 58.89 60.11 2kgr h TRP 54 Cb -0.04 0.01 -0.01 0.00 -0.51 0.00 0.00 29.16 28.61 2kgr h TRP 54 CO -0.06 -0.00 0.02 -0.97 -1.03 0.00 0.00 178.44 176.40 2kgr h ASN 55 N 0.02 0.16 0.04 2.65 -0.00 -0.89 0.24 115.58 117.79 2kgr h ASN 55 Ca 0.02 -0.01 -0.23 0.00 -0.00 0.00 0.00 56.30 56.07 2kgr h ASN 55 Cb 0.02 -0.04 0.01 0.00 -0.00 0.00 0.00 38.32 38.31 2kgr h ASN 55 CO -0.03 0.18 -0.90 -0.07 -0.00 0.00 0.00 177.43 176.62 2kgr h LEU 56 N 0.18 0.81 0.11 0.34 3.38 -0.53 -3.37 115.31 116.23 2kgr h LEU 56 Ca 0.05 -0.59 -0.26 0.00 0.09 0.00 0.00 57.88 57.17 2kgr h LEU 56 Cb 0.10 -0.24 0.03 0.00 0.09 0.00 0.00 40.66 40.63 2kgr h LEU 56 CO -0.00 1.38 -1.09 0.77 0.09 0.00 0.00 178.44 179.60 2kgr h SER 57 N 0.40 0.77 -2.65 -0.43 4.64 0.11 -3.41 113.55 112.99 2kgr h SER 57 Ca -0.08 -0.83 -0.60 0.00 -0.47 0.00 0.00 61.79 59.81 2kgr h SER 57 Cb 1.53 -0.24 -0.12 0.00 -0.31 0.00 0.00 62.40 63.25 2kgr h SER 57 CO 0.17 1.53 0.72 -0.62 -0.87 0.00 0.00 176.83 177.76 2kgr s ASP 58 N -7.26 6.20 0.01 4.97 -1.08 0.69 -4.68 116.67 115.52 2kgr s ASP 58 Ca -0.11 -0.71 -0.21 0.00 -0.52 0.00 0.00 52.55 51.01 2kgr s ASP 58 Cb 0.04 -2.47 -0.19 0.00 -1.46 0.00 0.00 42.92 38.85 2kgr s ASP 58 CO 0.90 -1.54 1.19 0.40 0.52 0.00 0.00 175.17 176.65 2kgr h ILE 59 N 6.00 1.42 0.00 4.11 5.03 -1.84 -3.29 117.51 128.94 2kgr h ILE 59 Ca -0.28 -1.72 -0.12 0.00 -0.12 0.00 0.00 64.86 62.62 2kgr h ILE 59 Cb 1.06 2.30 -0.02 0.00 -3.03 0.00 0.00 36.82 37.14 2kgr h ILE 59 CO 1.20 0.50 -0.58 -0.78 -0.68 0.00 0.00 178.15 177.81 2kgr h ASP 60 N -0.13 0.00 -4.80 1.72 3.58 -1.95 -3.48 116.42 111.36 2kgr h ASP 60 Ca -0.02 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.43 2kgr h ASP 60 Cb 0.97 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.02 2kgr h ASP 60 CO 0.07 0.58 -0.12 0.00 -2.88 0.00 0.00 179.24 176.89 2kgr n GLN 61 N -3.38 -1.27 0.00 0.28 6.02 -1.24 -4.99 117.38 112.81 2kgr n GLN 61 Ca 0.01 1.42 0.00 0.00 -0.01 0.00 0.00 57.00 58.41 2kgr n GLN 61 Cb 0.71 -4.76 0.00 0.00 1.02 0.00 0.00 30.24 27.21 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 -1.21 4.48 0.00 1.08 2.03 -1.26 -5.02 116.55 116.66 2kgr n ASP 62 Ca 0.03 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.34 2kgr n ASP 62 Cb 0.45 0.70 0.00 0.00 -0.72 0.00 0.00 41.12 41.56 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 2.46 1.77 3.28 0.27 0.00 -1.26 -5.05 105.19 106.66 2kgr n GLY 63 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.39 1.30 -0.11 1.61 1.02 -1.26 -0.61 119.74 121.30 2kgr s LYS 64 Ca 0.00 -1.58 -0.03 0.00 0.02 0.00 0.00 55.97 54.38 2kgr s LYS 64 Cb 0.00 0.31 0.04 0.00 -0.52 0.00 0.00 37.83 37.66 2kgr s LYS 64 CO 0.00 -0.46 0.05 -0.51 -0.92 0.00 0.00 175.35 173.51 2kgr s LEU 65 N -3.15 0.48 1.09 3.17 1.43 -0.47 -4.72 118.68 116.51 2kgr s LEU 65 Ca 0.36 -0.30 -0.17 0.00 -1.03 0.00 0.00 54.13 52.99 2kgr s LEU 65 Cb 0.05 -0.32 0.24 0.00 0.03 0.00 0.00 46.19 46.19 2kgr s LEU 65 CO 0.12 -0.27 1.16 0.42 0.23 0.00 0.00 176.35 178.01 2kgr s THR 66 N 2.06 1.79 0.17 5.49 -4.23 -1.26 -0.01 115.64 119.64 2kgr s THR 66 Ca 0.03 0.00 -0.14 0.00 -1.18 0.00 0.00 61.69 60.40 2kgr s THR 66 Cb -0.14 -2.64 0.06 0.00 1.34 0.00 0.00 72.50 71.12 2kgr s THR 66 CO -0.06 0.00 1.83 0.00 -0.54 0.00 0.00 174.62 175.85 2kgr h ALA 67 N -2.15 0.65 -0.48 3.99 0.00 -1.88 0.70 119.26 120.09 2kgr h ALA 67 Ca -0.47 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.33 2kgr h ALA 67 Cb 1.29 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.87 2kgr h ALA 67 CO 0.42 0.08 -0.06 0.93 0.00 0.00 0.00 179.25 180.62 2kgr h GLU 68 N 0.68 0.83 -0.02 0.00 5.08 -1.92 -2.34 114.58 116.88 2kgr h GLU 68 Ca 0.19 -0.25 -0.21 0.00 -1.00 0.00 0.00 59.36 58.09 2kgr h GLU 68 Cb -0.06 -0.08 0.02 0.00 0.50 0.00 0.00 28.75 29.13 2kgr h GLU 68 CO -0.05 0.87 -0.81 0.93 -1.00 0.00 0.00 179.01 178.95 2kgr h GLU 69 N 0.76 0.59 -0.39 2.33 5.08 -1.74 -3.20 114.58 118.01 2kgr h GLU 69 Ca 0.14 -0.60 -0.08 0.00 -1.00 0.00 0.00 59.36 57.81 2kgr h GLU 69 Cb 0.54 0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.93 2kgr h GLU 69 CO 0.03 1.22 -0.09 0.35 -1.00 0.00 0.00 179.01 179.52 2kgr h PHE 70 N 0.20 0.73 -0.49 4.33 3.04 -0.83 -1.91 116.94 122.02 2kgr h PHE 70 Ca -0.09 -0.12 0.06 0.00 3.98 0.00 0.00 57.97 61.80 2kgr h PHE 70 Cb 1.48 -0.19 -0.05 0.00 2.56 0.00 0.00 35.95 39.74 2kgr h PHE 70 CO 0.12 0.74 0.18 0.82 -2.02 0.00 0.00 178.31 178.15 2kgr h ILE 71 N 0.62 0.86 -0.65 1.41 2.04 -1.47 -0.55 117.51 119.77 2kgr h ILE 71 Ca 0.11 -0.13 0.02 0.00 1.00 0.00 0.00 64.86 65.87 2kgr h ILE 71 Cb 0.52 0.46 -0.04 0.00 -0.74 0.00 0.00 36.82 37.01 2kgr h ILE 71 CO 0.03 0.07 0.41 0.25 0.00 0.00 0.00 178.15 178.91 2kgr h LEU 72 N 0.37 0.69 0.06 1.44 5.85 -1.40 -0.97 115.31 121.35 2kgr h LEU 72 Ca 0.23 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.94 2kgr h LEU 72 Cb 0.22 -0.16 -0.00 0.00 0.37 0.00 0.00 40.66 41.09 2kgr h LEU 72 CO -0.22 0.49 -0.05 0.00 -0.34 0.00 0.00 178.44 178.31 2kgr h ALA 73 N 1.26 -0.11 -0.34 1.25 0.00 -0.60 0.41 119.26 121.14 2kgr h ALA 73 Ca 0.25 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.12 2kgr h ALA 73 Cb -0.03 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 2kgr h ALA 73 CO -0.08 -0.57 0.10 0.52 0.00 0.00 0.00 179.25 179.22 2kgr h MET 74 N -0.13 0.49 -0.38 0.00 2.86 -0.89 -1.25 114.93 115.62 2kgr h MET 74 Ca 0.00 -0.07 -0.14 0.00 -2.06 0.00 0.00 59.70 57.43 2kgr h MET 74 Cb 0.12 -0.09 -0.01 0.00 0.06 0.00 0.00 31.60 31.68 2kgr h MET 74 CO -0.01 0.44 -0.34 1.25 1.06 0.00 0.00 176.91 179.31 2kgr h HIS 75 N 0.48 1.02 -0.44 -0.22 6.17 -0.66 -2.52 115.15 118.98 2kgr h HIS 75 Ca 0.12 -0.28 -0.06 0.00 0.71 0.00 0.00 60.37 60.85 2kgr h HIS 75 Cb 0.16 -0.22 -0.02 0.00 2.52 0.00 0.00 27.41 29.85 2kgr h HIS 75 CO 0.01 1.08 0.02 -0.07 0.71 0.00 0.00 177.93 179.67 2kgr h LEU 76 N 0.72 0.68 -0.11 0.26 3.38 -0.24 -2.21 115.31 117.79 2kgr h LEU 76 Ca 0.07 -0.15 0.02 0.00 0.09 0.00 0.00 57.88 57.91 2kgr h LEU 76 Cb 0.90 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.46 2kgr h LEU 76 CO 0.08 0.74 -0.00 0.40 0.09 0.00 0.00 178.44 179.75 2kgr h ILE 77 N 0.68 0.92 -0.62 1.22 2.04 -1.02 0.69 117.51 121.42 2kgr h ILE 77 Ca 0.14 -0.01 -0.02 0.00 1.00 0.00 0.00 64.86 65.96 2kgr h ILE 77 Cb 0.40 0.88 -0.03 0.00 -0.74 0.00 0.00 36.82 37.33 2kgr h ILE 77 CO 0.01 0.01 0.29 -0.78 0.00 0.00 0.00 178.15 177.68 2kgr h ASP 78 N 0.04 0.79 -0.10 1.72 1.82 -1.18 0.22 116.42 119.73 2kgr h ASP 78 Ca 0.05 -0.08 -0.02 0.00 -0.39 0.00 0.00 57.03 56.59 2kgr h ASP 78 Cb 0.06 -0.20 -0.00 0.00 0.68 0.00 0.00 39.33 39.86 2kgr h ASP 78 CO -0.09 0.68 -0.02 0.58 -1.61 0.00 0.00 179.24 178.78 2kgr h VAL 79 N 0.87 1.29 -0.71 2.25 2.07 -1.06 -2.11 116.25 118.84 2kgr h VAL 79 Ca 0.21 -0.93 -0.02 0.00 0.82 0.00 0.00 66.70 66.78 2kgr h VAL 79 Cb 0.11 1.72 -0.03 0.00 -1.52 0.00 0.00 31.29 31.56 2kgr h VAL 79 CO -0.03 0.26 0.36 0.00 0.02 0.00 0.00 177.57 178.19 2kgr h ALA 80 N 0.69 0.92 0.00 1.67 0.00 -0.47 -1.24 119.26 120.82 2kgr h ALA 80 Ca 0.02 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 2kgr h ALA 80 Cb 0.42 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 2kgr h ALA 80 CO 0.01 0.46 -0.03 1.98 0.00 0.00 0.00 179.25 181.68 2kgr h MET 81 N 0.99 0.00 0.00 0.00 -1.53 -0.53 -1.07 114.93 112.79 2kgr h MET 81 Ca 0.25 0.00 0.00 0.00 -3.44 0.00 0.00 59.70 56.51 2kgr h MET 81 Cb 0.09 0.00 0.00 0.00 -0.55 0.00 0.00 31.60 31.14 2kgr h MET 81 CO -0.03 0.03 0.00 0.45 0.14 0.00 0.00 176.91 177.49 2kgr n SER 82 N -3.30 0.00 0.00 1.39 2.88 -0.48 -4.85 113.62 109.26 2kgr n SER 82 Ca -0.02 -0.33 0.00 0.00 -1.33 0.00 0.00 58.87 57.19 2kgr n SER 82 Cb 0.15 -0.22 0.00 0.00 -0.75 0.00 0.00 64.21 63.40 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 1.15 0.54 3.85 0.46 0.00 -0.41 -5.08 105.19 105.70 2kgr n GLY 83 Ca 0.16 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.98 3.91 0.88 1.61 -1.52 -1.13 -5.04 119.66 117.40 2kgr s GLN 84 Ca 0.00 0.38 -0.14 0.00 -1.95 0.00 0.00 55.36 53.66 2kgr s GLN 84 Cb 0.00 -2.99 0.14 0.00 -0.22 0.00 0.00 33.01 29.94 2kgr s GLN 84 CO 0.00 0.53 1.25 -1.25 -0.25 0.00 0.00 175.29 175.57 2kgr s PRO 85 N -1.84 1.28 -0.00 2.91 0.04 -1.26 -3.88 135.00 132.25 2kgr s PRO 85 Ca 0.35 -0.19 -0.09 0.00 0.04 0.00 0.00 61.00 61.11 2kgr s PRO 85 Cb -0.15 -1.91 -0.05 0.00 0.04 0.00 0.00 34.50 32.43 2kgr s PRO 85 CO 0.18 -2.01 0.30 -0.51 0.04 0.00 0.00 177.00 175.00 2kgr s LEU 86 N -5.72 4.39 0.59 -3.56 1.43 -1.26 -4.85 118.68 109.69 2kgr s LEU 86 Ca 0.68 0.66 -0.16 0.00 -1.03 0.00 0.00 54.13 54.28 2kgr s LEU 86 Cb -0.07 -2.61 -0.04 0.00 0.03 0.00 0.00 46.19 43.50 2kgr s LEU 86 CO 0.51 0.28 1.06 -2.84 0.23 0.00 0.00 176.35 175.59 2kgr s PRO 87 N -1.54 3.34 0.42 1.29 0.02 -1.26 -4.96 135.00 132.31 2kgr s PRO 87 Ca 0.26 1.24 0.23 0.00 0.02 0.00 0.00 61.00 62.74 2kgr s PRO 87 Cb -0.14 -2.03 0.82 0.00 0.02 0.00 0.00 34.50 33.17 2kgr s PRO 87 CO 0.14 -0.80 1.79 -1.00 -0.33 0.00 0.00 177.00 176.79 2kgr h PRO 88 N 0.53 0.00 -4.18 5.54 0.13 -2.04 -3.44 132.00 128.55 2kgr h PRO 88 Ca -0.47 0.00 -0.23 0.00 -0.87 0.00 0.00 66.00 64.42 2kgr h PRO 88 Cb 1.22 0.00 -0.23 0.00 0.13 0.00 0.00 31.00 32.12 2kgr h PRO 88 CO 0.57 0.26 -0.72 0.14 -0.23 0.00 0.00 178.00 178.02 2kgr s VAL 89 N -3.60 0.28 0.02 1.56 -7.23 -1.26 -5.15 120.40 105.01 2kgr s VAL 89 Ca 0.01 -0.73 -0.13 0.00 -1.81 0.00 0.00 61.98 59.32 2kgr s VAL 89 Cb 0.10 -0.35 -0.06 0.00 0.56 0.00 0.00 36.38 36.64 2kgr s VAL 89 CO 0.65 -0.30 0.39 -0.22 -0.31 0.00 0.00 175.10 175.31 2kgr s LEU 90 N -1.09 4.43 0.53 1.32 2.96 -1.26 -5.08 118.68 120.48 2kgr s LEU 90 Ca -0.09 0.88 -0.18 0.00 -0.22 0.00 0.00 54.13 54.52 2kgr s LEU 90 Cb -0.07 -2.68 -0.07 0.00 0.50 0.00 0.00 46.19 43.87 2kgr s LEU 90 CO -0.00 0.28 1.02 -2.84 -1.32 0.00 0.00 176.35 173.50 2kgr s PRO 91 N -1.33 3.69 0.39 0.98 0.02 -1.26 -4.96 135.00 132.53 2kgr s PRO 91 Ca 0.26 1.18 0.08 0.00 0.02 0.00 0.00 61.00 62.54 2kgr s PRO 91 Cb -0.16 -2.09 0.83 0.00 0.02 0.00 0.00 34.50 33.10 2kgr s PRO 91 CO 0.14 -0.50 2.00 -1.35 -0.33 0.00 0.00 177.00 176.96 2kgr h PRO 92 N 1.01 0.62 -0.61 5.54 0.11 -1.98 -1.28 132.00 135.41 2kgr h PRO 92 Ca -0.48 -0.04 0.07 0.00 0.11 0.00 0.00 66.00 65.66 2kgr h PRO 92 Cb 1.21 -0.14 -0.04 0.00 0.11 0.00 0.00 31.00 32.14 2kgr h PRO 92 CO 0.59 0.41 0.40 0.93 -0.21 0.00 0.00 178.00 180.12 2kgr h GLU 93 N 0.64 0.54 -0.02 1.05 3.07 -1.93 -2.09 114.58 115.84 2kgr h GLU 93 Ca 0.25 -0.03 0.00 0.00 -0.50 0.00 0.00 59.36 59.08 2kgr h GLU 93 Cb 0.20 -0.12 0.00 0.00 -0.84 0.00 0.00 28.75 27.98 2kgr h GLU 93 CO -0.07 0.36 -0.20 0.66 -1.40 0.00 0.00 179.01 178.36 2kgr n TYR 94 N -4.48 0.00 -2.65 4.33 4.02 -0.51 0.10 117.16 117.97 2kgr n TYR 94 Ca 0.09 0.00 -0.43 0.00 -0.01 0.00 0.00 57.90 57.55 2kgr n TYR 94 Cb 0.26 -0.02 -0.02 0.00 -0.02 0.00 0.00 39.34 39.54 2kgr n TYR 94 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 176.86 176.27 2kgr s ILE 95 N -2.24 4.70 0.76 -0.72 1.01 -0.79 -4.89 121.20 119.03 2kgr s ILE 95 Ca 0.26 1.99 -0.14 0.00 0.00 0.00 0.00 60.65 62.76 2kgr s ILE 95 Cb 0.19 -4.28 0.06 0.00 0.01 0.00 0.00 42.46 38.44 2kgr s ILE 95 CO 0.43 -0.04 1.19 -2.16 0.00 0.00 0.00 174.94 174.36 2kgr s PRO 96 N 2.34 1.96 1.28 2.79 0.04 -1.26 -4.91 135.00 137.24 2kgr s PRO 96 Ca 0.48 1.70 -0.19 0.00 0.04 0.00 0.00 61.00 63.03 2kgr s PRO 96 Cb -0.18 -1.82 0.32 0.00 0.04 0.00 0.00 34.50 32.86 2kgr s PRO 96 CO 0.15 -1.96 1.02 -2.14 0.04 0.00 0.00 177.00 174.11 2kgr s PRO 97 N -4.08 -1.83 0.00 0.56 0.02 -1.26 -3.79 135.00 124.62 2kgr s PRO 97 Ca 0.72 0.21 0.00 0.00 0.02 0.00 0.00 61.00 61.95 2kgr s PRO 97 Cb -0.28 -1.50 0.00 0.00 0.02 0.00 0.00 34.50 32.74 2kgr s PRO 97 CO 0.48 -4.17 0.00 0.43 -0.33 0.00 0.00 177.00 173.41 2kgr n SER 98 N -5.14 0.00 -0.71 2.53 7.64 -1.26 -4.31 113.62 112.38 2kgr n SER 98 Ca 0.10 0.00 0.02 0.00 1.01 0.00 0.00 58.87 60.00 2kgr n SER 98 Cb 0.59 0.00 0.09 0.00 -1.01 0.00 0.00 64.21 63.88 2kgr n SER 98 CO 0.00 0.00 0.00 0.49 -3.01 0.00 0.00 175.04 172.52 2kgr n PHE 99 N 0.00 0.43 1.63 1.43 3.72 -1.26 -3.73 117.46 119.69 2kgr n PHE 99 Ca 0.00 -0.16 0.15 0.00 -0.05 0.00 0.00 57.45 57.39 2kgr n PHE 99 Cb 0.00 -0.15 0.81 0.00 -0.94 0.00 0.00 39.48 39.20 2kgr n PHE 99 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 2kgr n ARG 100 N 0.12 0.67 -3.86 -1.08 1.74 -1.25 -4.13 116.66 108.86 2kgr n ARG 100 Ca 0.06 0.01 -0.30 0.00 -0.77 0.00 0.00 57.85 56.85 2kgr n ARG 100 Cb 0.40 -1.50 -0.14 0.00 -1.02 0.00 0.00 32.46 30.20 2kgr n ARG 100 CO 0.00 0.00 0.00 0.50 -1.52 0.00 0.00 177.63 176.61 2kgr s ARG 101 N -2.30 1.48 -0.23 5.56 6.06 -1.24 -5.10 118.95 123.17 2kgr s ARG 101 Ca 0.36 -2.05 -0.25 0.00 -2.50 0.00 0.00 55.73 51.29 2kgr s ARG 101 Cb 0.20 -2.81 -0.01 0.00 0.06 0.00 0.00 34.95 32.39 2kgr s ARG 101 CO 0.40 -1.07 0.83 0.08 -2.50 0.00 0.00 175.30 173.04 2kgr s VAL 102 N 0.44 4.84 -0.03 7.11 1.01 -1.26 -4.71 120.40 127.80 2kgr s VAL 102 Ca 0.15 1.58 -0.02 0.00 0.00 0.00 0.00 61.98 63.68 2kgr s VAL 102 Cb -0.23 -4.12 0.01 0.00 0.00 0.00 0.00 36.38 32.04 2kgr s VAL 102 CO -0.05 -0.06 0.05 -1.14 0.00 0.00 0.00 175.10 173.89 2kgr n ARG 103 N 5.92 -2.02 0.00 2.72 0.63 -1.26 -5.04 116.66 117.61 2kgr n ARG 103 Ca 0.05 1.78 0.00 0.00 -0.92 0.00 0.00 57.85 58.77 2kgr n ARG 103 Cb 0.48 -2.43 0.00 0.00 0.45 0.00 0.00 32.46 30.96 2kgr n ARG 103 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01 2kgr n LEU 104 N 0.72 1.31 -3.85 6.15 7.94 -1.26 -5.08 117.00 122.93 2kgr n LEU 104 Ca -0.08 0.00 -0.11 0.00 -1.11 0.00 0.00 56.01 54.71 2kgr n LEU 104 Cb 0.12 0.00 -0.09 0.00 0.53 0.00 0.00 43.42 43.99 2kgr n LEU 104 CO 0.08 0.22 -0.11 -0.70 -1.11 0.00 0.00 177.39 175.76 2kgr s GLU 105 N -1.93 0.64 -0.24 1.96 -6.30 -1.26 -5.04 118.70 106.53 2kgr s GLU 105 Ca 0.00 -0.57 0.13 0.00 -2.50 0.00 0.00 54.97 52.03 2kgr s GLU 105 Cb 0.00 0.27 0.63 0.00 0.00 0.00 0.00 34.13 35.03 2kgr s GLU 105 CO 0.00 -0.18 1.58 1.58 0.02 0.00 0.00 175.26 178.26 2kgr n HIS 106 N 0.87 1.55 -2.58 5.30 -0.00 -1.26 -4.95 115.22 114.14 2kgr n HIS 106 Ca -0.20 -1.05 -0.42 0.00 -0.00 0.00 0.00 57.72 56.06 2kgr n HIS 106 Cb 0.58 -0.47 -0.03 0.00 -0.00 0.00 0.00 29.99 30.07 2kgr n HIS 106 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2kgr s HIS 107 N -2.93 2.45 -0.19 1.57 5.04 -1.26 -4.93 115.29 115.04 2kgr s HIS 107 Ca 0.48 0.16 -0.05 0.00 -1.54 0.00 0.00 55.06 54.11 2kgr s HIS 107 Cb 0.39 -4.56 0.09 0.00 0.04 0.00 0.00 32.58 28.55 2kgr s HIS 107 CO 0.10 -1.82 0.34 -1.58 -2.34 0.00 0.00 174.74 169.44 2kgr s HIS 108 N 5.30 -0.64 0.10 3.88 2.46 -1.26 -5.12 115.29 120.00 2kgr s HIS 108 Ca 0.38 1.05 -0.31 0.00 0.47 0.00 0.00 55.06 56.66 2kgr s HIS 108 Cb -0.08 0.06 -0.10 0.00 -0.13 0.00 0.00 32.58 32.34 2kgr s HIS 108 CO 0.20 -0.52 1.82 -1.58 -2.47 0.00 0.00 174.74 172.19 2kgr s HIS 109 N 2.51 2.06 0.46 3.88 2.46 -1.26 -4.94 115.29 120.46 2kgr s HIS 109 Ca 0.04 -0.03 -0.23 0.00 0.47 0.00 0.00 55.06 55.31 2kgr s HIS 109 Cb -0.13 -4.15 -0.07 0.00 -0.13 0.00 0.00 32.58 28.09 2kgr s HIS 109 CO -0.12 -4.80 1.15 -1.58 -2.47 0.00 0.00 174.74 166.92 2kgr s HIS 110 N 3.00 2.89 0.00 3.88 2.46 -1.26 -5.33 115.29 120.93 2kgr s HIS 110 Ca 0.81 1.55 0.00 0.00 0.47 0.00 0.00 55.06 57.88 2kgr s HIS 110 Cb -0.44 -3.35 0.00 0.00 -0.13 0.00 0.00 32.58 28.66 2kgr s HIS 110 CO 0.36 -1.43 0.41 0.72 -2.47 0.00 0.00 174.74 172.33