#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 2.83 -0.46 0.54 0.02 -1.26 -4.95 135.00 131.73 2kgr s PRO 2 Ca 0.00 1.43 -0.19 0.00 0.02 0.00 0.00 61.00 62.26 2kgr s PRO 2 Cb 0.00 -4.38 0.03 0.00 0.02 0.00 0.00 34.50 30.17 2kgr s PRO 2 CO 0.00 -2.46 0.57 0.54 -0.33 0.00 0.00 177.00 175.32 2kgr s VAL 3 N 9.06 4.93 -0.35 3.83 0.11 -1.26 -4.97 120.40 131.75 2kgr s VAL 3 Ca 0.87 -0.24 0.04 0.00 -2.93 0.00 0.00 61.98 59.72 2kgr s VAL 3 Cb -0.22 -4.19 0.17 0.00 -1.53 0.00 0.00 36.38 30.61 2kgr s VAL 3 CO 0.30 -0.61 0.46 0.00 -3.33 0.00 0.00 175.10 171.92 2kgr s ALA 4 N 2.53 -1.27 -0.14 1.54 0.00 -1.26 -5.11 121.76 118.04 2kgr s ALA 4 Ca 0.17 -0.20 -0.04 0.00 0.00 0.00 0.00 51.96 51.89 2kgr s ALA 4 Cb -0.17 -2.27 0.07 0.00 0.00 0.00 0.00 23.12 20.76 2kgr s ALA 4 CO 0.15 -2.03 0.23 -2.00 0.00 0.00 0.00 175.76 172.11 2kgr s GLU 5 N 1.95 0.14 -0.15 0.00 2.12 -1.26 -5.13 118.70 116.37 2kgr s GLU 5 Ca 0.14 0.55 -0.04 0.00 0.36 0.00 0.00 54.97 55.98 2kgr s GLU 5 Cb -0.11 -0.44 -0.03 0.00 0.26 0.00 0.00 34.13 33.81 2kgr s GLU 5 CO -0.14 -0.41 -0.02 -0.46 -0.54 0.00 0.00 175.26 173.70 2kgr s TRP 6 N 2.37 3.07 0.00 5.30 -0.00 -1.26 -4.95 118.94 123.47 2kgr s TRP 6 Ca 0.04 -0.17 0.00 0.00 -0.00 0.00 0.00 56.10 55.96 2kgr s TRP 6 Cb -0.13 -1.95 0.00 0.00 -0.00 0.00 0.00 33.47 31.39 2kgr s TRP 6 CO -0.09 0.06 1.26 0.00 -0.00 0.00 0.00 176.95 178.18 2kgr n ALA 7 N 3.32 3.07 -3.66 5.86 0.00 -0.35 -4.61 120.51 124.15 2kgr n ALA 7 Ca -0.17 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.05 2kgr n ALA 7 Cb 0.53 -1.36 -0.17 0.00 0.00 0.00 0.00 19.45 18.45 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 0.73 0.63 0.16 0.00 0.11 -1.26 -4.93 120.40 115.83 2kgr s VAL 8 Ca 0.00 -0.14 -0.33 0.00 -2.93 0.00 0.00 61.98 58.58 2kgr s VAL 8 Cb 0.00 -0.66 -0.16 0.00 -1.53 0.00 0.00 36.38 34.03 2kgr s VAL 8 CO 0.00 0.26 1.21 -2.65 -3.33 0.00 0.00 175.10 170.59 2kgr n PRO 9 N 4.31 1.21 -0.34 1.54 -0.02 -1.26 -4.73 135.00 135.70 2kgr n PRO 9 Ca -0.20 0.43 -0.02 0.00 -2.02 0.00 0.00 63.50 61.69 2kgr n PRO 9 Cb 0.51 -1.96 0.14 0.00 -0.02 0.00 0.00 33.50 32.16 2kgr n PRO 9 CO 0.00 0.00 0.00 1.96 1.98 0.00 0.00 175.50 179.44 2kgr h GLN 10 N 3.63 1.25 -0.61 -0.52 4.20 -1.99 0.32 115.11 121.39 2kgr h GLN 10 Ca -0.44 -0.08 -0.09 0.00 0.06 0.00 0.00 58.65 58.10 2kgr h GLN 10 Cb 1.34 -0.28 -0.02 0.00 0.30 0.00 0.00 27.48 28.82 2kgr h GLN 10 CO 0.72 0.84 0.05 0.77 -0.67 0.00 0.00 178.83 180.53 2kgr h SER 11 N 1.28 1.00 -0.10 1.46 0.02 -2.00 -2.38 113.55 112.84 2kgr h SER 11 Ca 0.34 -0.26 -0.20 0.00 -0.84 0.00 0.00 61.79 60.83 2kgr h SER 11 Cb -0.13 -0.27 0.01 0.00 0.14 0.00 0.00 62.40 62.16 2kgr h SER 11 CO -0.07 1.03 -0.72 0.28 -1.14 0.00 0.00 176.83 176.20 2kgr h SER 12 N 0.96 0.81 -0.28 3.07 0.02 -1.68 -2.63 113.55 113.82 2kgr h SER 12 Ca 0.18 -0.66 -0.03 0.00 -0.84 0.00 0.00 61.79 60.44 2kgr h SER 12 Cb 0.49 -0.24 -0.02 0.00 0.14 0.00 0.00 62.40 62.77 2kgr h SER 12 CO 0.02 1.35 0.09 0.08 -1.14 0.00 0.00 176.83 177.23 2kgr h ARG 13 N 0.34 0.51 -0.23 3.45 0.11 -0.33 -0.59 114.38 117.64 2kgr h ARG 13 Ca -0.06 -0.08 -0.17 0.00 0.10 0.00 0.00 59.98 59.76 2kgr h ARG 13 Cb 1.37 -0.09 -0.00 0.00 1.11 0.00 0.00 29.97 32.36 2kgr h ARG 13 CO 0.15 0.47 -0.55 -0.07 0.10 0.00 0.00 179.97 180.07 2kgr h LEU 14 N 0.51 0.79 -0.16 0.08 3.38 -1.42 -0.86 115.31 117.64 2kgr h LEU 14 Ca 0.12 -0.42 -0.08 0.00 0.09 0.00 0.00 57.88 57.59 2kgr h LEU 14 Cb 0.19 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.72 2kgr h LEU 14 CO -0.00 1.18 -0.22 0.50 0.09 0.00 0.00 178.44 179.99 2kgr h LYS 15 N 0.54 0.42 -0.00 1.13 3.64 -0.96 -2.64 116.57 118.70 2kgr h LYS 15 Ca 0.01 -0.25 0.00 0.00 -1.27 0.00 0.00 60.65 59.14 2kgr h LYS 15 Cb 1.13 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.97 2kgr h LYS 15 CO 0.11 0.83 -0.26 0.66 -2.27 0.00 0.00 179.45 178.52 2kgr n TYR 16 N -4.47 0.00 0.17 1.91 4.01 -0.30 -2.45 117.16 116.03 2kgr n TYR 16 Ca -0.06 0.00 0.04 0.00 -0.16 0.00 0.00 57.90 57.72 2kgr n TYR 16 Cb 0.42 -0.35 0.23 0.00 -0.31 0.00 0.00 39.34 39.32 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 0.04 0.00 0.00 -0.72 2.43 -1.06 0.51 114.38 115.57 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 0.49 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.04 2kgr h ARG 17 CO 0.00 0.43 0.00 0.94 -1.51 0.00 0.00 179.97 179.83 2kgr n GLN 18 N -3.42 0.18 -2.68 0.20 7.27 -1.00 1.00 117.38 118.93 2kgr n GLN 18 Ca 0.00 0.36 -0.03 0.00 0.07 0.00 0.00 57.00 57.41 2kgr n GLN 18 Cb 0.59 -1.82 0.12 0.00 2.41 0.00 0.00 30.24 31.55 2kgr n GLN 18 CO 0.00 0.00 0.00 -0.11 0.07 0.00 0.00 177.06 177.02 2kgr n LEU 19 N -2.16 -1.40 0.00 1.69 7.94 -1.10 -0.12 117.00 121.85 2kgr n LEU 19 Ca 0.03 -3.27 0.00 0.00 -1.11 0.00 0.00 56.01 51.66 2kgr n LEU 19 Cb 0.26 0.10 0.00 0.00 0.53 0.00 0.00 43.42 44.31 2kgr n LEU 19 CO 0.21 1.73 0.26 0.33 -1.11 0.00 0.00 177.39 178.81 2kgr n PHE 20 N -1.28 0.00 -0.32 1.96 7.35 0.18 -4.90 117.46 120.44 2kgr n PHE 20 Ca -0.13 0.00 0.16 0.00 -0.76 0.00 0.00 57.45 56.71 2kgr n PHE 20 Cb 0.87 -0.07 0.35 0.00 0.35 0.00 0.00 39.48 40.98 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 0.46 -0.02 -2.13 -0.73 0.11 0.46 115.58 113.72 2kgr h ASN 21 Ca 0.00 0.15 0.01 0.00 1.87 0.00 0.00 56.30 58.33 2kgr h ASN 21 Cb 0.00 0.10 -0.00 0.00 0.27 0.00 0.00 38.32 38.69 2kgr h ASN 21 CO 0.00 0.02 0.03 0.28 -0.37 0.00 0.00 177.43 177.39 2kgr h SER 22 N 0.45 0.00 0.60 1.15 0.02 -0.79 -1.97 113.55 113.01 2kgr h SER 22 Ca 0.60 0.00 -0.28 0.00 -0.84 0.00 0.00 61.79 61.28 2kgr h SER 22 Cb 1.17 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.69 2kgr h SER 22 CO -0.52 0.00 -1.44 0.45 -1.14 0.00 0.00 176.83 174.18 2kgr h HIS 23 N 0.00 0.23 -2.75 3.45 3.86 -0.34 -3.42 115.15 116.17 2kgr h HIS 23 Ca 0.01 -0.17 -0.55 0.00 -1.16 0.00 0.00 60.37 58.51 2kgr h HIS 23 Cb 0.07 -0.01 -0.08 0.00 1.06 0.00 0.00 27.41 28.45 2kgr h HIS 23 CO 0.00 1.20 1.00 0.34 0.86 0.00 0.00 177.93 181.33 2kgr s ASP 24 N -6.70 6.29 -0.13 2.45 2.15 -0.74 -4.76 116.67 115.23 2kgr s ASP 24 Ca -0.06 -0.21 -0.06 0.00 0.43 0.00 0.00 52.55 52.65 2kgr s ASP 24 Cb 0.08 -2.55 -0.06 0.00 -0.30 0.00 0.00 42.92 40.09 2kgr s ASP 24 CO 0.84 -1.66 -0.16 0.29 -0.17 0.00 0.00 175.17 174.30 2kgr n LYS 25 N 8.90 0.27 -1.17 4.34 5.02 -1.26 -4.83 118.16 129.43 2kgr n LYS 25 Ca 0.05 0.11 0.04 0.00 -2.02 0.00 0.00 58.31 56.49 2kgr n LYS 25 Cb 0.49 -0.98 0.04 0.00 -0.02 0.00 0.00 35.03 34.56 2kgr n LYS 25 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2kgr n THR 26 N -3.50 0.30 0.00 -0.18 -2.24 -1.26 -4.98 114.28 102.42 2kgr n THR 26 Ca -0.25 -1.10 0.00 0.00 -2.27 0.00 0.00 64.05 60.44 2kgr n THR 26 Cb 0.68 0.73 0.00 0.00 -2.10 0.00 0.00 70.33 69.64 2kgr n THR 26 CO 0.00 0.00 0.00 0.23 -0.57 0.00 0.00 175.07 174.73 2kgr n MET 27 N 0.17 0.00 0.00 -0.78 2.81 -1.26 -5.06 117.12 113.00 2kgr n MET 27 Ca 0.07 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.96 2kgr n MET 27 Cb 1.00 -0.12 0.00 0.00 -0.71 0.00 0.00 33.22 33.38 2kgr n MET 27 CO 0.00 0.00 0.00 0.45 1.51 0.00 0.00 175.97 177.93 2kgr n SER 28 N -0.62 0.00 0.00 7.83 2.88 -1.26 -4.96 113.62 117.49 2kgr n SER 28 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 2kgr n SER 28 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 2kgr n SER 28 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2kgr n GLY 29 N 0.00 1.51 3.43 0.46 0.00 -1.26 -5.08 105.19 104.25 2kgr n GLY 29 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.88 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 -1.51 -0.58 0.04 1.61 0.00 -1.26 -0.90 115.29 112.69 2kgr s HIS 30 Ca 0.00 1.40 -0.15 0.00 -3.00 0.00 0.00 55.06 53.31 2kgr s HIS 30 Cb 0.00 0.20 -0.06 0.00 -4.00 0.00 0.00 32.58 28.72 2kgr s HIS 30 CO 0.00 -0.29 0.46 -0.51 -1.00 0.00 0.00 174.74 173.40 2kgr s LEU 31 N 0.23 4.45 0.90 5.38 1.43 0.14 -4.91 118.68 126.30 2kgr s LEU 31 Ca -0.00 1.02 -0.12 0.00 -1.03 0.00 0.00 54.13 54.00 2kgr s LEU 31 Cb -0.04 -2.79 0.13 0.00 0.03 0.00 0.00 46.19 43.52 2kgr s LEU 31 CO 0.01 0.27 1.09 -0.89 0.23 0.00 0.00 176.35 177.06 2kgr s THR 32 N -1.18 2.63 0.08 5.49 2.01 -1.26 -1.52 115.64 121.89 2kgr s THR 32 Ca 0.28 0.20 -0.19 0.00 0.31 0.00 0.00 61.69 62.29 2kgr s THR 32 Cb -0.17 -2.69 -0.06 0.00 0.01 0.00 0.00 72.50 69.59 2kgr s THR 32 CO 0.16 -0.27 1.32 1.23 -0.69 0.00 0.00 174.62 176.37 2kgr h GLY 33 N -1.56 -1.45 0.70 4.40 0.00 -1.83 0.93 103.07 104.27 2kgr h GLY 33 Ca -0.50 0.80 0.07 0.00 0.00 0.00 0.00 47.33 47.70 2kgr h GLY 33 CO 0.55 -0.38 0.54 -0.56 0.00 0.00 0.00 176.54 176.68 2kgr h PRO 34 N -0.19 0.95 0.17 4.80 0.13 -1.93 -1.39 132.00 134.54 2kgr h PRO 34 Ca 0.05 -0.06 0.01 0.00 -0.87 0.00 0.00 66.00 65.14 2kgr h PRO 34 Cb 0.33 -0.21 -0.03 0.00 0.13 0.00 0.00 31.00 31.22 2kgr h PRO 34 CO -0.39 0.63 -0.26 1.96 -0.23 0.00 0.00 178.00 179.71 2kgr h GLN 35 N 0.97 -0.48 -0.56 0.86 1.08 -1.70 0.17 115.11 115.46 2kgr h GLN 35 Ca 0.38 0.03 -0.01 0.00 -1.45 0.00 0.00 58.65 57.61 2kgr h GLN 35 Cb 0.19 0.11 -0.03 0.00 -0.05 0.00 0.00 27.48 27.70 2kgr h GLN 35 CO -0.18 -0.32 0.33 0.00 -0.95 0.00 0.00 178.83 177.71 2kgr h ALA 36 N 0.20 0.71 -0.01 3.87 0.00 -0.62 -2.42 119.26 120.99 2kgr h ALA 36 Ca 0.01 -0.08 -0.04 0.00 0.00 0.00 0.00 54.91 54.81 2kgr h ALA 36 Cb 0.50 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 2kgr h ALA 36 CO -0.11 0.21 -0.16 0.00 0.00 0.00 0.00 179.25 179.18 2kgr h ARG 37 N 0.75 0.02 0.15 0.00 3.08 -0.96 -1.88 114.38 115.54 2kgr h ARG 37 Ca 0.20 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.25 2kgr h ARG 37 Cb 0.00 -0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.04 2kgr h ARG 37 CO -0.04 0.18 -0.14 1.15 -1.07 0.00 0.00 179.97 180.06 2kgr h THR 38 N 0.02 0.68 -0.36 2.04 2.02 -0.44 -0.25 112.91 116.62 2kgr h THR 38 Ca 0.00 0.00 -0.16 0.00 0.77 0.00 0.00 66.41 67.02 2kgr h THR 38 Cb 0.30 0.68 -0.01 0.00 -1.74 0.00 0.00 68.15 67.39 2kgr h THR 38 CO 0.02 0.00 -0.41 0.40 0.37 0.00 0.00 175.52 175.90 2kgr h ILE 39 N -0.31 1.27 -0.90 3.11 5.03 -1.51 -3.17 117.51 121.02 2kgr h ILE 39 Ca 0.00 -1.59 0.03 0.00 -0.12 0.00 0.00 64.86 63.19 2kgr h ILE 39 Cb 0.30 1.43 -0.05 0.00 -3.03 0.00 0.00 36.82 35.46 2kgr h ILE 39 CO -0.04 0.53 0.59 -0.07 -0.68 0.00 0.00 178.15 178.48 2kgr h LEU 40 N 0.74 0.98 -1.15 1.44 3.38 -1.10 -1.39 115.31 118.20 2kgr h LEU 40 Ca 0.05 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.01 2kgr h LEU 40 Cb 1.01 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 41.53 2kgr h LEU 40 CO 0.10 0.67 0.00 0.24 0.09 0.00 0.00 178.44 179.54 2kgr h MET 41 N 1.14 0.00 0.00 1.13 2.86 -1.02 -2.80 114.93 116.24 2kgr h MET 41 Ca 0.36 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 58.00 2kgr h MET 41 Cb -0.00 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.66 2kgr h MET 41 CO -0.12 0.00 0.00 1.04 1.06 0.00 0.00 176.91 178.89 2kgr n GLN 42 N -2.98 0.52 0.23 1.72 1.13 -0.52 -2.21 117.38 115.27 2kgr n GLN 42 Ca 0.01 0.04 0.14 0.00 -1.94 0.00 0.00 57.00 55.25 2kgr n GLN 42 Cb 0.33 -1.50 0.33 0.00 0.11 0.00 0.00 30.24 29.51 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 -0.25 1.08 4.64 -1.58 -3.47 113.55 113.97 2kgr h SER 43 Ca 0.00 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 61.21 2kgr h SER 43 Cb 0.10 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 62.15 2kgr h SER 43 CO 0.00 0.00 -0.10 -1.20 -0.87 0.00 0.00 176.83 174.66 2kgr n SER 44 N -3.04 -4.53 -4.83 4.97 7.64 -0.94 -5.01 113.62 107.89 2kgr n SER 44 Ca 0.03 0.13 -0.31 0.00 1.01 0.00 0.00 58.87 59.73 2kgr n SER 44 Cb 0.46 -2.48 0.04 0.00 -1.01 0.00 0.00 64.21 61.21 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 -1.18 3.14 0.45 -3.43 1.43 -1.26 -5.01 118.68 112.81 2kgr s LEU 45 Ca 0.00 1.56 -0.24 0.00 -1.03 0.00 0.00 54.13 54.42 2kgr s LEU 45 Cb 0.00 -4.47 -0.07 0.00 0.03 0.00 0.00 46.19 41.68 2kgr s LEU 45 CO 0.00 -1.32 1.27 -2.16 0.23 0.00 0.00 176.35 174.37 2kgr s PRO 46 N -5.08 3.72 0.51 1.29 0.04 -1.26 -4.83 135.00 129.39 2kgr s PRO 46 Ca 0.57 2.05 0.20 0.00 0.04 0.00 0.00 61.00 63.86 2kgr s PRO 46 Cb -0.13 -2.54 1.31 0.00 0.04 0.00 0.00 34.50 33.18 2kgr s PRO 46 CO 0.55 -0.66 2.10 0.37 0.04 0.00 0.00 177.00 179.40 2kgr h GLN 47 N 2.22 0.00 -0.41 4.56 4.15 -1.98 -0.36 115.11 123.29 2kgr h GLN 47 Ca -0.50 0.00 0.05 0.00 0.77 0.00 0.00 58.65 58.97 2kgr h GLN 47 Cb 1.26 0.00 -0.04 0.00 0.21 0.00 0.00 27.48 28.91 2kgr h GLN 47 CO 0.61 0.09 0.16 0.00 -1.93 0.00 0.00 178.83 177.76 2kgr h ALA 48 N 1.91 0.50 -0.14 3.38 0.00 -1.99 0.27 119.26 123.19 2kgr h ALA 48 Ca -0.00 0.04 -0.21 0.00 0.00 0.00 0.00 54.91 54.74 2kgr h ALA 48 Cb 0.17 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.96 2kgr h ALA 48 CO 0.01 -0.22 -0.75 1.96 0.00 0.00 0.00 179.25 180.25 2kgr h GLN 49 N 0.34 0.67 -0.37 0.00 4.20 -1.57 -2.38 115.11 116.01 2kgr h GLN 49 Ca 0.19 -0.54 0.01 0.00 0.06 0.00 0.00 58.65 58.37 2kgr h GLN 49 Cb 0.15 0.11 -0.02 0.00 0.30 0.00 0.00 27.48 28.02 2kgr h GLN 49 CO -0.17 1.16 0.22 -0.07 -0.67 0.00 0.00 178.83 179.30 2kgr h LEU 50 N 0.46 0.36 -0.83 1.46 3.38 -0.70 0.39 115.31 119.83 2kgr h LEU 50 Ca -0.04 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.88 2kgr h LEU 50 Cb 1.36 -0.07 -0.03 0.00 0.09 0.00 0.00 40.66 42.00 2kgr h LEU 50 CO 0.15 0.26 0.28 0.00 0.09 0.00 0.00 178.44 179.22 2kgr h ALA 51 N 1.16 1.06 -0.12 1.53 0.00 -0.50 0.50 119.26 122.88 2kgr h ALA 51 Ca 0.15 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.85 2kgr h ALA 51 Cb -0.00 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 2kgr h ALA 51 CO -0.06 0.65 0.08 0.77 0.00 0.00 0.00 179.25 180.69 2kgr h SER 52 N 1.11 0.14 -0.51 0.00 0.02 -0.82 0.08 113.55 113.58 2kgr h SER 52 Ca 0.25 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.19 2kgr h SER 52 Cb 0.24 -0.04 -0.03 0.00 0.14 0.00 0.00 62.40 62.72 2kgr h SER 52 CO -0.02 0.11 0.33 0.40 -1.14 0.00 0.00 176.83 176.51 2kgr h ILE 53 N 0.16 1.14 0.04 3.27 2.04 0.08 -0.22 117.51 124.02 2kgr h ILE 53 Ca 0.05 -0.29 0.00 0.00 1.00 0.00 0.00 64.86 65.62 2kgr h ILE 53 Cb -0.01 0.41 -0.00 0.00 -0.74 0.00 0.00 36.82 36.48 2kgr h ILE 53 CO -0.01 0.14 -0.03 -0.25 0.00 0.00 0.00 178.15 178.00 2kgr h TRP 54 N 0.69 -0.09 -0.45 1.37 2.91 -0.68 0.28 115.95 119.99 2kgr h TRP 54 Ca 0.19 0.00 -0.01 0.00 1.13 0.00 0.00 58.89 60.19 2kgr h TRP 54 Cb -0.05 0.03 -0.02 0.00 -0.51 0.00 0.00 29.16 28.61 2kgr h TRP 54 CO -0.03 -0.05 0.22 -0.97 -1.03 0.00 0.00 178.44 176.58 2kgr h ASN 55 N -0.08 0.56 0.59 2.65 -0.73 -0.74 0.19 115.58 118.02 2kgr h ASN 55 Ca 0.00 -0.04 -0.17 0.00 1.87 0.00 0.00 56.30 57.96 2kgr h ASN 55 Cb 0.08 -0.14 -0.02 0.00 0.27 0.00 0.00 38.32 38.51 2kgr h ASN 55 CO -0.01 0.48 -0.76 -0.07 -0.37 0.00 0.00 177.43 176.69 2kgr h LEU 56 N 0.63 0.16 0.09 0.34 3.38 -0.64 -3.35 115.31 115.92 2kgr h LEU 56 Ca 0.16 -0.12 -0.31 0.00 0.09 0.00 0.00 57.88 57.70 2kgr h LEU 56 Cb 0.06 -0.05 -0.02 0.00 0.09 0.00 0.00 40.66 40.74 2kgr h LEU 56 CO -0.02 0.86 -1.68 -1.28 0.09 0.00 0.00 178.44 176.41 2kgr h SER 57 N 0.08 0.29 -1.35 -0.43 0.87 0.71 -3.42 113.55 110.30 2kgr h SER 57 Ca -0.02 -0.50 -0.47 0.00 -1.23 0.00 0.00 61.79 59.57 2kgr h SER 57 Cb 1.34 -0.09 -0.07 0.00 -0.44 0.00 0.00 62.40 63.14 2kgr h SER 57 CO 0.11 1.43 1.15 -0.62 -0.53 0.00 0.00 176.83 178.37 2kgr s ASP 58 N -6.77 5.79 0.05 6.23 2.15 0.54 -4.76 116.67 119.91 2kgr s ASP 58 Ca -0.11 -0.73 0.01 0.00 0.43 0.00 0.00 52.55 52.16 2kgr s ASP 58 Cb 0.07 -2.56 -0.25 0.00 -0.30 0.00 0.00 42.92 39.88 2kgr s ASP 58 CO 0.82 -2.11 1.04 0.40 -0.17 0.00 0.00 175.17 175.15 2kgr h ILE 59 N 6.83 1.39 0.00 4.11 1.08 -1.87 -3.26 117.51 125.79 2kgr h ILE 59 Ca 0.01 -3.06 -0.09 0.00 -0.39 0.00 0.00 64.86 61.33 2kgr h ILE 59 Cb 1.04 2.80 -0.01 0.00 -3.07 0.00 0.00 36.82 37.58 2kgr h ILE 59 CO 1.30 0.85 -0.45 -0.78 -0.69 0.00 0.00 178.15 178.38 2kgr h ASP 60 N 0.04 0.00 -4.78 1.72 3.58 -1.90 -3.48 116.42 111.60 2kgr h ASP 60 Ca -0.15 0.00 -0.22 0.00 0.42 0.00 0.00 57.03 57.08 2kgr h ASP 60 Cb 1.93 0.00 0.14 0.00 1.72 0.00 0.00 39.33 43.12 2kgr h ASP 60 CO 0.15 0.45 -0.61 0.00 -2.88 0.00 0.00 179.24 176.35 2kgr n GLN 61 N -3.49 -3.43 0.00 0.28 6.02 -1.23 -4.95 117.38 110.57 2kgr n GLN 61 Ca 0.00 0.64 0.00 0.00 -0.01 0.00 0.00 57.00 57.63 2kgr n GLN 61 Cb 0.58 -4.90 0.00 0.00 1.02 0.00 0.00 30.24 26.94 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 -2.69 0.06 -0.17 1.08 2.03 -1.26 -5.03 116.55 110.58 2kgr n ASP 62 Ca -0.14 -0.17 0.00 0.00 0.52 0.00 0.00 54.79 55.00 2kgr n ASP 62 Cb 0.61 0.35 0.00 0.00 -0.72 0.00 0.00 41.12 41.36 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 0.37 0.95 2.98 0.27 0.00 -1.26 -5.00 105.19 103.50 2kgr n GLY 63 Ca 0.00 -0.52 -0.10 0.00 0.00 0.00 0.00 46.02 45.40 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 -3.13 0.30 -0.24 1.61 1.02 -1.26 -2.18 119.74 115.85 2kgr s LYS 64 Ca 0.00 -0.52 0.02 0.00 0.02 0.00 0.00 55.97 55.49 2kgr s LYS 64 Cb 0.00 0.00 0.05 0.00 -0.52 0.00 0.00 37.83 37.37 2kgr s LYS 64 CO 0.00 -0.02 -0.12 -0.51 -0.92 0.00 0.00 175.35 173.78 2kgr s LEU 65 N -1.19 3.08 1.18 3.17 1.43 -0.57 -4.82 118.68 120.96 2kgr s LEU 65 Ca -0.12 -1.22 -0.19 0.00 -1.03 0.00 0.00 54.13 51.57 2kgr s LEU 65 Cb -0.08 -1.49 0.28 0.00 0.03 0.00 0.00 46.19 44.93 2kgr s LEU 65 CO -0.01 -0.16 1.14 0.42 0.23 0.00 0.00 176.35 177.97 2kgr s THR 66 N 1.17 1.64 0.29 5.49 -4.23 -1.26 0.26 115.64 119.00 2kgr s THR 66 Ca -0.06 0.00 -0.03 0.00 -1.18 0.00 0.00 61.69 60.42 2kgr s THR 66 Cb -0.18 -2.55 0.24 0.00 1.34 0.00 0.00 72.50 71.35 2kgr s THR 66 CO -0.07 0.00 1.94 0.00 -0.54 0.00 0.00 174.62 175.95 2kgr h ALA 67 N -2.49 1.36 -0.39 3.99 0.00 -1.41 0.23 119.26 120.55 2kgr h ALA 67 Ca -0.44 -0.08 -0.08 0.00 0.00 0.00 0.00 54.91 54.30 2kgr h ALA 67 Cb 1.28 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 2kgr h ALA 67 CO 0.34 0.57 -0.07 0.93 0.00 0.00 0.00 179.25 181.01 2kgr h GLU 68 N 1.12 0.74 -0.08 0.00 3.07 -1.92 -2.85 114.58 114.66 2kgr h GLU 68 Ca 0.29 -0.27 -0.18 0.00 -0.50 0.00 0.00 59.36 58.70 2kgr h GLU 68 Cb -0.07 -0.05 -0.00 0.00 -0.84 0.00 0.00 28.75 27.79 2kgr h GLU 68 CO -0.06 0.87 -0.73 0.93 -1.40 0.00 0.00 179.01 178.62 2kgr h GLU 69 N 0.55 0.41 -0.74 2.33 5.08 -1.77 -2.69 114.58 117.75 2kgr h GLU 69 Ca 0.10 -0.34 0.01 0.00 -1.00 0.00 0.00 59.36 58.13 2kgr h GLU 69 Cb 0.58 0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.86 2kgr h GLU 69 CO 0.03 0.97 0.49 0.35 -1.00 0.00 0.00 179.01 179.86 2kgr h PHE 70 N 0.28 0.93 -0.53 4.33 3.04 -0.56 0.19 116.94 124.62 2kgr h PHE 70 Ca -0.03 0.02 0.02 0.00 3.98 0.00 0.00 57.97 61.96 2kgr h PHE 70 Cb 1.30 -0.32 -0.03 0.00 2.56 0.00 0.00 35.95 39.47 2kgr h PHE 70 CO 0.04 0.59 0.33 0.82 -2.02 0.00 0.00 178.31 178.07 2kgr h ILE 71 N 1.00 1.07 -0.18 1.41 2.04 -1.36 0.60 117.51 122.10 2kgr h ILE 71 Ca 0.27 -0.22 -0.00 0.00 1.00 0.00 0.00 64.86 65.91 2kgr h ILE 71 Cb -0.11 0.37 -0.01 0.00 -0.74 0.00 0.00 36.82 36.32 2kgr h ILE 71 CO -0.06 0.12 0.11 0.25 0.00 0.00 0.00 178.15 178.57 2kgr h LEU 72 N 0.65 0.21 0.08 1.44 5.85 -1.05 -0.48 115.31 122.01 2kgr h LEU 72 Ca 0.21 -0.03 0.02 0.00 0.84 0.00 0.00 57.88 58.91 2kgr h LEU 72 Cb -0.00 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 40.95 2kgr h LEU 72 CO -0.08 0.18 -0.18 0.00 -0.34 0.00 0.00 178.44 178.02 2kgr h ALA 73 N 1.04 -0.29 0.00 1.25 0.00 -0.27 -1.45 119.26 119.53 2kgr h ALA 73 Ca 0.06 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 2kgr h ALA 73 Cb 0.01 0.29 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 2kgr h ALA 73 CO -0.01 -0.70 -0.13 0.52 0.00 0.00 0.00 179.25 178.93 2kgr h MET 74 N -0.34 0.00 -0.23 0.00 2.86 -0.78 0.26 114.93 116.69 2kgr h MET 74 Ca 0.03 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.56 2kgr h MET 74 Cb 0.37 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.01 2kgr h MET 74 CO -0.11 0.13 -0.31 1.25 1.06 0.00 0.00 176.91 178.92 2kgr h HIS 75 N 0.00 0.55 -0.34 -0.22 6.17 -0.42 0.54 115.15 121.42 2kgr h HIS 75 Ca -0.00 -0.13 -0.15 0.00 0.71 0.00 0.00 60.37 60.79 2kgr h HIS 75 Cb 0.24 -0.13 -0.01 0.00 2.52 0.00 0.00 27.41 30.04 2kgr h HIS 75 CO 0.00 0.74 -0.39 -0.07 0.71 0.00 0.00 177.93 178.92 2kgr h LEU 76 N 0.41 0.88 -0.66 0.26 3.38 0.03 -0.75 115.31 118.86 2kgr h LEU 76 Ca 0.05 -0.40 0.02 0.00 0.09 0.00 0.00 57.88 57.64 2kgr h LEU 76 Cb 0.75 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 41.22 2kgr h LEU 76 CO 0.06 1.17 0.43 0.40 0.09 0.00 0.00 178.44 180.58 2kgr h ILE 77 N 0.68 1.13 -0.83 1.22 5.03 -0.92 -0.40 117.51 123.43 2kgr h ILE 77 Ca 0.06 -0.29 0.03 0.00 -0.12 0.00 0.00 64.86 64.53 2kgr h ILE 77 Cb 0.96 0.20 -0.05 0.00 -3.03 0.00 0.00 36.82 34.90 2kgr h ILE 77 CO 0.09 0.16 0.54 -0.78 -0.68 0.00 0.00 178.15 177.48 2kgr h ASP 78 N 0.86 0.90 -0.37 1.72 1.82 -0.54 0.48 116.42 121.29 2kgr h ASP 78 Ca 0.25 -0.01 -0.02 0.00 -0.39 0.00 0.00 57.03 56.86 2kgr h ASP 78 Cb -0.05 -0.21 -0.02 0.00 0.68 0.00 0.00 39.33 39.74 2kgr h ASP 78 CO -0.08 0.63 0.14 0.58 -1.61 0.00 0.00 179.24 178.90 2kgr h VAL 79 N 1.06 1.20 -0.11 2.25 2.07 -0.71 -2.54 116.25 119.47 2kgr h VAL 79 Ca 0.33 -0.62 -0.06 0.00 0.82 0.00 0.00 66.70 67.16 2kgr h VAL 79 Cb -0.02 0.92 -0.01 0.00 -1.52 0.00 0.00 31.29 30.66 2kgr h VAL 79 CO -0.10 0.22 -0.22 0.00 0.02 0.00 0.00 177.57 177.48 2kgr h ALA 80 N 0.98 1.43 0.00 1.67 0.00 -0.43 -1.41 119.26 121.50 2kgr h ALA 80 Ca 0.12 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.77 2kgr h ALA 80 Cb 0.21 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.92 2kgr h ALA 80 CO -0.01 0.40 0.00 0.52 0.00 0.00 0.00 179.25 180.16 2kgr h MET 81 N 0.17 0.00 0.00 0.00 2.07 0.35 0.30 114.93 117.82 2kgr h MET 81 Ca 0.03 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.66 2kgr h MET 81 Cb 0.49 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 30.22 2kgr h MET 81 CO 0.03 0.00 -0.54 0.45 1.07 0.00 0.00 176.91 177.92 2kgr n SER 82 N -2.70 0.53 0.00 1.22 2.88 -0.54 -4.94 113.62 110.07 2kgr n SER 82 Ca -0.01 -0.20 0.00 0.00 -1.33 0.00 0.00 58.87 57.33 2kgr n SER 82 Cb 0.15 0.26 0.00 0.00 -0.75 0.00 0.00 64.21 63.87 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 1.47 0.86 3.86 0.46 0.00 0.10 -5.07 105.19 106.87 2kgr n GLY 83 Ca 0.05 -0.51 -0.35 0.00 0.00 0.00 0.00 46.02 45.21 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 -1.48 3.75 0.17 1.61 -1.52 -1.15 -5.04 119.66 116.00 2kgr s GLN 84 Ca 0.00 0.17 -0.30 0.00 -1.95 0.00 0.00 55.36 53.28 2kgr s GLN 84 Cb 0.00 -3.07 -0.08 0.00 -0.22 0.00 0.00 33.01 29.65 2kgr s GLN 84 CO 0.00 0.61 1.15 -2.14 -0.25 0.00 0.00 175.29 174.67 2kgr s PRO 85 N -1.67 4.53 0.23 2.91 0.02 -1.26 -4.41 135.00 135.35 2kgr s PRO 85 Ca 0.29 1.79 -0.21 0.00 0.02 0.00 0.00 61.00 62.89 2kgr s PRO 85 Cb -0.14 -3.27 -0.08 0.00 0.02 0.00 0.00 34.50 31.02 2kgr s PRO 85 CO 0.16 -0.03 0.76 -0.51 -0.33 0.00 0.00 177.00 177.05 2kgr s LEU 86 N -0.16 4.37 0.57 -5.54 1.43 -1.26 -5.06 118.68 113.04 2kgr s LEU 86 Ca 0.52 1.50 -0.16 0.00 -1.03 0.00 0.00 54.13 54.96 2kgr s LEU 86 Cb -0.31 -3.61 -0.05 0.00 0.03 0.00 0.00 46.19 42.25 2kgr s LEU 86 CO 0.35 0.04 1.05 -2.16 0.23 0.00 0.00 176.35 175.86 2kgr s PRO 87 N -1.90 3.44 0.30 1.29 0.04 -1.26 -4.97 135.00 131.94 2kgr s PRO 87 Ca 0.43 1.20 0.13 0.00 0.04 0.00 0.00 61.00 62.81 2kgr s PRO 87 Cb -0.18 -2.05 0.42 0.00 0.04 0.00 0.00 34.50 32.74 2kgr s PRO 87 CO 0.22 -0.71 1.63 -1.00 0.04 0.00 0.00 177.00 177.17 2kgr h PRO 88 N 0.64 0.00 -5.60 0.56 0.13 -1.99 -3.45 132.00 122.29 2kgr h PRO 88 Ca -0.47 0.00 -0.45 0.00 -0.87 0.00 0.00 66.00 64.20 2kgr h PRO 88 Cb 1.22 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 32.15 2kgr h PRO 88 CO 0.58 0.55 -0.78 0.08 -0.23 0.00 0.00 178.00 178.20 2kgr s VAL 89 N -3.52 1.41 -0.11 1.56 1.01 -1.26 -4.99 120.40 114.50 2kgr s VAL 89 Ca -0.00 -1.61 -0.06 0.00 0.00 0.00 0.00 61.98 60.31 2kgr s VAL 89 Cb 0.12 -1.46 -0.04 0.00 0.00 0.00 0.00 36.38 35.00 2kgr s VAL 89 CO 0.74 -0.29 0.12 -0.22 0.00 0.00 0.00 175.10 175.45 2kgr s LEU 90 N -2.20 4.26 0.57 3.92 2.96 -1.26 -5.10 118.68 121.84 2kgr s LEU 90 Ca 0.07 0.41 -0.17 0.00 -0.22 0.00 0.00 54.13 54.22 2kgr s LEU 90 Cb -0.07 -2.06 -0.05 0.00 0.50 0.00 0.00 46.19 44.51 2kgr s LEU 90 CO 0.03 0.40 1.06 -2.84 -1.32 0.00 0.00 176.35 173.68 2kgr s PRO 91 N -1.06 3.40 0.53 0.98 0.02 -1.26 -4.96 135.00 132.66 2kgr s PRO 91 Ca 0.15 1.24 0.21 0.00 0.02 0.00 0.00 61.00 62.63 2kgr s PRO 91 Cb -0.12 -2.04 1.43 0.00 0.02 0.00 0.00 34.50 33.79 2kgr s PRO 91 CO 0.04 -0.75 2.16 -1.35 -0.33 0.00 0.00 177.00 176.78 2kgr h PRO 92 N 0.66 0.00 0.00 5.54 0.11 -1.98 -1.92 132.00 134.40 2kgr h PRO 92 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 2kgr h PRO 92 Cb 1.22 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.33 2kgr h PRO 92 CO 0.58 0.03 0.00 0.93 -0.21 0.00 0.00 178.00 179.32 2kgr h GLU 93 N 0.00 0.00 -0.02 1.05 3.07 -1.93 -1.92 114.58 114.83 2kgr h GLU 93 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 2kgr h GLU 93 Cb 0.06 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.97 2kgr h GLU 93 CO 0.00 0.00 -0.10 0.66 -1.40 0.00 0.00 179.01 178.18 2kgr n TYR 94 N -2.69 0.00 -2.60 4.33 4.02 -0.72 -1.21 117.16 118.29 2kgr n TYR 94 Ca -0.00 0.00 -0.42 0.00 -0.01 0.00 0.00 57.90 57.46 2kgr n TYR 94 Cb 0.17 0.00 -0.03 0.00 -0.02 0.00 0.00 39.34 39.46 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 -1.94 4.58 0.72 -0.72 1.01 -0.73 -4.86 121.20 119.26 2kgr s ILE 95 Ca 0.24 1.87 -0.15 0.00 0.00 0.00 0.00 60.65 62.61 2kgr s ILE 95 Cb 0.18 -4.20 0.03 0.00 0.01 0.00 0.00 42.46 38.48 2kgr s ILE 95 CO 0.33 -0.02 1.19 -2.16 0.00 0.00 0.00 174.94 174.28 2kgr s PRO 96 N 2.21 2.24 0.66 2.79 0.04 -1.26 -4.82 135.00 136.87 2kgr s PRO 96 Ca 0.51 1.68 -0.17 0.00 0.04 0.00 0.00 61.00 63.06 2kgr s PRO 96 Cb -0.20 -1.85 -0.03 0.00 0.04 0.00 0.00 34.50 32.46 2kgr s PRO 96 CO 0.18 -1.74 0.95 -2.30 0.04 0.00 0.00 177.00 174.13 2kgr n PRO 97 N -2.69 0.72 0.00 0.56 -0.02 -1.26 -2.66 135.00 129.65 2kgr n PRO 97 Ca 0.13 0.29 0.00 0.00 -2.02 0.00 0.00 63.50 61.90 2kgr n PRO 97 Cb 0.51 -2.18 0.00 0.00 -0.02 0.00 0.00 33.50 31.81 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 -1.12 0.00 -0.54 2.55 7.64 -1.26 -4.50 113.62 116.39 2kgr n SER 98 Ca 0.14 0.00 0.07 0.00 1.01 0.00 0.00 58.87 60.09 2kgr n SER 98 Cb 0.48 0.00 0.24 0.00 -1.01 0.00 0.00 64.21 63.92 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 0.33 1.45 1.43 3.72 -1.09 -3.99 117.46 119.31 2kgr n PHE 99 Ca 0.00 -0.17 0.12 0.00 -0.05 0.00 0.00 57.45 57.35 2kgr n PHE 99 Cb 0.00 0.00 0.69 0.00 -0.94 0.00 0.00 39.48 39.23 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 0.33 0.71 -3.16 -1.08 1.74 -1.14 -4.07 116.66 109.99 2kgr n ARG 100 Ca 0.12 0.00 -0.13 0.00 -0.77 0.00 0.00 57.85 57.07 2kgr n ARG 100 Cb 0.28 -1.50 -0.05 0.00 -1.02 0.00 0.00 32.46 30.17 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 -2.03 0.87 -0.82 5.56 6.06 -1.26 -5.08 118.95 122.26 2kgr s ARG 101 Ca 0.34 -1.19 -0.09 0.00 -2.50 0.00 0.00 55.73 52.29 2kgr s ARG 101 Cb 0.16 -0.60 0.21 0.00 0.06 0.00 0.00 34.95 34.79 2kgr s ARG 101 CO 0.27 -1.29 0.72 0.14 -2.50 0.00 0.00 175.30 172.65 2kgr s VAL 102 N 0.93 5.03 -0.23 7.11 -7.23 -1.26 -4.98 120.40 119.77 2kgr s VAL 102 Ca 0.25 -2.86 -0.10 0.00 -1.81 0.00 0.00 61.98 57.46 2kgr s VAL 102 Cb -0.04 -4.13 0.09 0.00 0.56 0.00 0.00 36.38 32.86 2kgr s VAL 102 CO -0.08 -1.01 0.53 -0.60 -0.31 0.00 0.00 175.10 173.62 2kgr s ARG 103 N -0.23 0.48 -0.00 4.82 6.06 -1.26 -5.08 118.95 123.74 2kgr s ARG 103 Ca 0.20 1.09 -0.01 0.00 -2.50 0.00 0.00 55.73 54.51 2kgr s ARG 103 Cb -0.13 0.29 -0.00 0.00 0.06 0.00 0.00 34.95 35.17 2kgr s ARG 103 CO -0.08 -0.19 -0.03 -0.11 -2.50 0.00 0.00 175.30 172.40 2kgr n LEU 104 N 4.82 0.30 -4.80 -0.88 -0.00 -1.26 -5.05 117.00 110.13 2kgr n LEU 104 Ca -0.16 0.04 -0.33 0.00 -0.00 0.00 0.00 56.01 55.56 2kgr n LEU 104 Cb 0.53 -0.26 0.01 0.00 -0.00 0.00 0.00 43.42 43.70 2kgr n LEU 104 CO 0.01 -0.51 0.72 -1.61 -0.00 0.00 0.00 177.39 176.00 2kgr s GLU 105 N -1.28 3.33 -0.07 1.96 0.41 -1.26 -4.97 118.70 116.82 2kgr s GLU 105 Ca -0.02 1.27 0.17 0.00 -0.41 0.00 0.00 54.97 55.98 2kgr s GLU 105 Cb 0.00 -2.03 -0.22 0.00 -1.78 0.00 0.00 34.13 30.10 2kgr s GLU 105 CO 0.04 -0.81 0.46 0.72 -0.49 0.00 0.00 175.26 175.18 2kgr n HIS 106 N -1.89 0.48 -3.43 1.61 8.25 -1.26 -4.77 115.22 114.21 2kgr n HIS 106 Ca 0.09 0.17 -0.44 0.00 -0.26 0.00 0.00 57.72 57.28 2kgr n HIS 106 Cb 0.53 -0.99 -0.09 0.00 1.12 0.00 0.00 29.99 30.56 2kgr n HIS 106 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2kgr s HIS 107 N -2.79 3.25 0.14 4.41 5.65 -1.26 -5.05 115.29 119.64 2kgr s HIS 107 Ca -0.07 -0.88 -0.30 0.00 0.25 0.00 0.00 55.06 54.06 2kgr s HIS 107 Cb 0.08 -2.96 -0.07 0.00 -1.18 0.00 0.00 32.58 28.44 2kgr s HIS 107 CO 0.83 -0.74 1.25 -1.58 -0.65 0.00 0.00 174.74 173.86 2kgr s HIS 108 N 1.63 3.37 0.23 3.88 2.46 -1.26 -4.96 115.29 120.64 2kgr s HIS 108 Ca 0.04 1.26 -0.32 0.00 0.47 0.00 0.00 55.06 56.51 2kgr s HIS 108 Cb -0.23 -3.51 -0.12 0.00 -0.13 0.00 0.00 32.58 28.60 2kgr s HIS 108 CO 0.07 -1.58 1.69 1.58 -2.47 0.00 0.00 174.74 174.03 2kgr n HIS 109 N 3.23 2.77 -0.07 3.88 -0.00 -1.26 -4.93 115.22 118.84 2kgr n HIS 109 Ca 0.07 0.10 -0.13 0.00 0.46 0.00 0.00 57.72 58.23 2kgr n HIS 109 Cb 0.44 -2.65 -0.12 0.00 -0.12 0.00 0.00 29.99 27.55 2kgr n HIS 109 CO 0.00 0.00 0.00 0.45 0.46 0.00 0.00 176.34 177.25 2kgr h HIS 110 N 6.19 0.00 0.00 1.57 3.86 -2.06 -3.56 115.15 121.15 2kgr h HIS 110 Ca -0.44 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.77 2kgr h HIS 110 Cb 1.21 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.68 2kgr h HIS 110 CO 0.62 0.94 0.00 0.72 0.86 0.00 0.00 177.93 181.07