#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kgr n PRO 2 N 0.00 1.84 -2.10 0.54 -0.02 -1.26 -4.92 135.00 129.08 2kgr n PRO 2 Ca 0.00 0.66 -0.42 0.00 -2.02 0.00 0.00 63.50 61.72 2kgr n PRO 2 Cb 0.00 -2.40 -0.03 0.00 -0.02 0.00 0.00 33.50 31.05 2kgr n PRO 2 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 2kgr s VAL 3 N -1.23 3.24 -0.69 -1.45 -7.23 -1.26 -4.92 120.40 106.87 2kgr s VAL 3 Ca 0.63 0.82 -0.26 0.00 -1.81 0.00 0.00 61.98 61.36 2kgr s VAL 3 Cb -0.49 -3.52 -0.02 0.00 0.56 0.00 0.00 36.38 32.90 2kgr s VAL 3 CO 0.56 0.04 1.86 0.00 -0.31 0.00 0.00 175.10 177.25 2kgr s ALA 4 N 1.66 2.08 0.10 1.32 0.00 -1.26 -4.91 121.76 120.75 2kgr s ALA 4 Ca 0.67 -0.89 -0.10 0.00 0.00 0.00 0.00 51.96 51.64 2kgr s ALA 4 Cb -0.37 -4.36 0.00 0.00 0.00 0.00 0.00 23.12 18.39 2kgr s ALA 4 CO 0.30 -4.09 0.22 -2.00 0.00 0.00 0.00 175.76 170.19 2kgr s GLU 5 N 6.97 0.88 -0.16 0.00 -6.30 -1.26 -5.14 118.70 113.69 2kgr s GLU 5 Ca 0.66 -0.93 0.00 0.00 -2.50 0.00 0.00 54.97 52.21 2kgr s GLU 5 Cb -0.11 0.36 0.03 0.00 0.00 0.00 0.00 34.13 34.41 2kgr s GLU 5 CO 0.15 -0.29 -0.14 -0.46 0.02 0.00 0.00 175.26 174.54 2kgr s TRP 6 N -3.86 2.27 0.00 5.30 -0.00 -1.26 -4.67 118.94 116.73 2kgr s TRP 6 Ca 0.05 -1.33 -0.01 0.00 -0.00 0.00 0.00 56.10 54.81 2kgr s TRP 6 Cb 0.04 -1.64 -0.04 0.00 -0.00 0.00 0.00 33.47 31.84 2kgr s TRP 6 CO -0.11 -0.70 1.92 0.00 -0.00 0.00 0.00 176.95 178.06 2kgr n ALA 7 N 4.74 3.92 -3.68 5.86 0.00 0.12 -4.69 120.51 126.78 2kgr n ALA 7 Ca -0.17 -0.25 -0.28 0.00 0.00 0.00 0.00 53.44 52.74 2kgr n ALA 7 Cb 0.49 -1.35 -0.17 0.00 0.00 0.00 0.00 19.45 18.43 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 0.48 1.42 0.55 0.00 0.11 -1.26 -4.98 120.40 116.73 2kgr s VAL 8 Ca 0.09 -0.59 -0.19 0.00 -2.93 0.00 0.00 61.98 58.36 2kgr s VAL 8 Cb 0.04 -1.31 -0.08 0.00 -1.53 0.00 0.00 36.38 33.51 2kgr s VAL 8 CO 0.00 0.43 0.72 -2.65 -3.33 0.00 0.00 175.10 170.27 2kgr n PRO 9 N 4.26 0.73 -0.16 1.54 -0.02 -1.26 -4.67 135.00 135.42 2kgr n PRO 9 Ca -0.19 0.28 -0.05 0.00 -2.02 0.00 0.00 63.50 61.53 2kgr n PRO 9 Cb 0.51 -1.87 0.14 0.00 -0.02 0.00 0.00 33.50 32.26 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 0.50 0.91 -0.54 -0.52 -0.00 -1.99 0.21 115.11 113.67 2kgr h GLN 10 Ca -0.46 -0.21 -0.11 0.00 -0.00 0.00 0.00 58.65 57.87 2kgr h GLN 10 Cb 1.38 -0.12 -0.02 0.00 0.00 0.00 0.00 27.48 28.72 2kgr h GLN 10 CO 0.50 0.84 -0.08 0.77 0.00 0.00 0.00 178.83 180.86 2kgr h SER 11 N 0.86 1.01 -0.34 -0.69 0.02 -2.00 -2.50 113.55 109.91 2kgr h SER 11 Ca 0.18 -0.34 -0.08 0.00 -0.84 0.00 0.00 61.79 60.71 2kgr h SER 11 Cb 0.37 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.62 2kgr h SER 11 CO 0.01 1.11 -0.10 0.28 -1.14 0.00 0.00 176.83 176.99 2kgr h SER 12 N 0.89 0.68 -0.10 3.07 0.02 -1.73 -1.22 113.55 115.16 2kgr h SER 12 Ca 0.14 -0.37 -0.05 0.00 -0.84 0.00 0.00 61.79 60.67 2kgr h SER 12 Cb 0.64 -0.19 -0.01 0.00 0.14 0.00 0.00 62.40 62.98 2kgr h SER 12 CO 0.04 0.90 -0.06 0.08 -1.14 0.00 0.00 176.83 176.65 2kgr h ARG 13 N 0.45 0.36 -0.30 3.45 0.11 -0.55 -0.90 114.38 117.00 2kgr h ARG 13 Ca 0.08 -0.08 -0.18 0.00 0.10 0.00 0.00 59.98 59.91 2kgr h ARG 13 Cb 0.61 -0.05 0.00 0.00 1.11 0.00 0.00 29.97 31.64 2kgr h ARG 13 CO 0.04 0.44 -0.52 -0.07 0.10 0.00 0.00 179.97 179.95 2kgr h LEU 14 N 0.35 0.97 -0.32 0.08 3.38 -1.33 -1.74 115.31 116.70 2kgr h LEU 14 Ca 0.07 -0.53 0.02 0.00 0.09 0.00 0.00 57.88 57.54 2kgr h LEU 14 Cb 0.33 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.77 2kgr h LEU 14 CO 0.01 1.31 0.15 0.50 0.09 0.00 0.00 178.44 180.51 2kgr h LYS 15 N 0.67 0.31 0.00 1.13 3.64 -0.08 -0.40 116.57 121.84 2kgr h LYS 15 Ca 0.02 -0.02 -0.21 0.00 -1.27 0.00 0.00 60.65 59.17 2kgr h LYS 15 Cb 1.13 -0.07 -0.03 0.00 -0.41 0.00 0.00 32.23 32.85 2kgr h LYS 15 CO 0.12 0.21 -1.04 1.88 -2.27 0.00 0.00 179.45 178.34 2kgr h TYR 16 N 0.32 0.00 0.00 1.91 0.05 -1.27 -3.10 116.97 114.87 2kgr h TYR 16 Ca 0.13 0.00 -0.04 0.00 0.05 0.00 0.00 58.73 58.87 2kgr h TYR 16 Cb 0.06 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 37.79 2kgr h TYR 16 CO -0.10 1.00 -0.19 -0.09 -1.05 0.00 0.00 178.16 177.73 2kgr h ARG 17 N 0.00 0.00 0.00 4.88 2.43 -1.05 0.49 114.38 121.13 2kgr h ARG 17 Ca -0.03 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 2kgr h ARG 17 Cb 1.78 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 31.33 2kgr h ARG 17 CO 0.13 0.19 0.00 1.04 -1.51 0.00 0.00 179.97 179.82 2kgr n GLN 18 N -3.63 0.14 -2.47 0.20 6.02 -0.18 0.80 117.38 118.26 2kgr n GLN 18 Ca -0.01 0.26 -0.02 0.00 -0.01 0.00 0.00 57.00 57.22 2kgr n GLN 18 Cb 0.32 -1.72 0.08 0.00 1.02 0.00 0.00 30.24 29.94 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 -1.97 -0.42 0.00 1.08 7.94 -0.51 0.95 117.00 124.07 2kgr n LEU 19 Ca 0.04 -2.96 0.00 0.00 -1.11 0.00 0.00 56.01 51.98 2kgr n LEU 19 Cb 0.29 0.19 0.00 0.00 0.53 0.00 0.00 43.42 44.42 2kgr n LEU 19 CO 0.22 1.43 0.09 0.33 -1.11 0.00 0.00 177.39 178.36 2kgr n PHE 20 N -1.00 0.00 -0.34 1.96 7.35 0.16 -4.89 117.46 120.70 2kgr n PHE 20 Ca -0.11 0.00 0.20 0.00 -0.76 0.00 0.00 57.45 56.78 2kgr n PHE 20 Cb 0.85 0.00 0.44 0.00 0.35 0.00 0.00 39.48 41.12 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 0.58 0.33 -2.13 -0.00 0.77 0.61 115.58 115.74 2kgr h ASN 21 Ca 0.00 0.11 -0.04 0.00 -0.00 0.00 0.00 56.30 56.36 2kgr h ASN 21 Cb 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 38.32 38.33 2kgr h ASN 21 CO 0.00 0.11 -0.21 -1.28 -0.00 0.00 0.00 177.43 176.05 2kgr h SER 22 N 0.51 0.00 0.73 1.15 0.87 0.31 -2.11 113.55 115.02 2kgr h SER 22 Ca 0.61 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 61.17 2kgr h SER 22 Cb 1.32 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.28 2kgr h SER 22 CO -0.38 0.21 -1.01 1.41 -0.53 0.00 0.00 176.83 176.53 2kgr n HIS 23 N -3.96 0.61 -3.12 2.24 8.25 0.21 -4.89 115.22 114.55 2kgr n HIS 23 Ca -0.02 0.18 -0.33 0.00 -0.26 0.00 0.00 57.72 57.28 2kgr n HIS 23 Cb 0.29 -0.71 -0.06 0.00 1.12 0.00 0.00 29.99 30.63 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 -4.65 6.86 -0.14 0.41 -1.08 -0.79 -4.99 116.67 112.28 2kgr s ASP 24 Ca 0.01 1.33 0.16 0.00 -0.52 0.00 0.00 52.55 53.53 2kgr s ASP 24 Cb 0.12 -2.39 0.39 0.00 -1.46 0.00 0.00 42.92 39.58 2kgr s ASP 24 CO 0.79 -0.14 1.28 0.29 0.52 0.00 0.00 175.17 177.91 2kgr n LYS 25 N -0.06 2.33 0.00 4.34 5.02 -1.26 -4.81 118.16 123.72 2kgr n LYS 25 Ca 0.02 -2.60 0.00 0.00 -2.02 0.00 0.00 58.31 53.71 2kgr n LYS 25 Cb 0.53 -1.62 0.00 0.00 -0.02 0.00 0.00 35.03 33.91 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 -0.77 0.00 0.00 -0.18 -2.24 -1.26 -5.07 114.28 104.76 2kgr n THR 26 Ca 0.17 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.95 2kgr n THR 26 Cb 0.72 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.95 2kgr n THR 26 CO 0.00 0.00 0.00 0.80 -0.57 0.00 0.00 175.07 175.30 2kgr n MET 27 N -2.38 0.00 -2.62 -0.78 1.56 -1.26 -4.99 117.12 106.65 2kgr n MET 27 Ca 0.00 0.00 -0.05 0.00 -0.27 0.00 0.00 57.70 57.38 2kgr n MET 27 Cb 0.00 0.00 0.09 0.00 2.15 0.00 0.00 33.22 35.46 2kgr n MET 27 CO 0.00 0.00 0.00 0.45 -0.73 0.00 0.00 175.97 175.69 2kgr n SER 28 N 0.00 -1.58 -0.46 6.12 2.88 -1.26 -4.92 113.62 114.40 2kgr n SER 28 Ca 0.00 -2.19 0.02 0.00 -1.33 0.00 0.00 58.87 55.37 2kgr n SER 28 Cb 0.00 0.89 0.06 0.00 -0.75 0.00 0.00 64.21 64.42 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 -0.76 0.53 1.55 0.46 0.00 -1.26 -4.87 105.19 100.84 2kgr n GLY 29 Ca -0.10 -0.15 0.07 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.02 -4.13 -4.59 1.61 1.44 -1.26 -4.97 115.22 103.31 2kgr n HIS 30 Ca 0.05 2.25 -0.33 0.00 -2.01 0.00 0.00 57.72 57.68 2kgr n HIS 30 Cb 0.24 -3.56 -0.11 0.00 0.12 0.00 0.00 29.99 26.68 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 -6.12 3.11 0.87 2.39 1.43 0.11 -4.95 118.68 115.51 2kgr s LEU 31 Ca 0.00 -0.10 -0.10 0.00 -1.03 0.00 0.00 54.13 52.90 2kgr s LEU 31 Cb 0.00 -1.72 0.17 0.00 0.03 0.00 0.00 46.19 44.67 2kgr s LEU 31 CO 0.00 0.33 1.19 0.42 0.23 0.00 0.00 176.35 178.52 2kgr s THR 32 N -0.88 2.05 0.05 5.49 -4.23 -1.26 0.23 115.64 117.09 2kgr s THR 32 Ca 0.14 -0.23 -0.19 0.00 -1.18 0.00 0.00 61.69 60.23 2kgr s THR 32 Cb -0.11 -2.82 -0.08 0.00 1.34 0.00 0.00 72.50 70.83 2kgr s THR 32 CO 0.04 0.00 1.30 1.23 -0.54 0.00 0.00 174.62 176.65 2kgr h GLY 33 N -1.20 -1.18 0.35 3.99 0.00 -0.96 0.93 103.07 105.00 2kgr h GLY 33 Ca -0.41 0.58 0.08 0.00 0.00 0.00 0.00 47.33 47.58 2kgr h GLY 33 CO 0.39 -0.36 0.04 -0.56 0.00 0.00 0.00 176.54 176.06 2kgr h PRO 34 N -0.42 0.16 0.48 4.80 0.13 -1.95 -1.15 132.00 134.04 2kgr h PRO 34 Ca -0.01 -0.01 -0.02 0.00 -0.87 0.00 0.00 66.00 65.09 2kgr h PRO 34 Cb 0.42 -0.04 0.00 0.00 0.13 0.00 0.00 31.00 31.51 2kgr h PRO 34 CO -0.14 0.10 -0.23 1.96 -0.23 0.00 0.00 178.00 179.46 2kgr h GLN 35 N 0.16 -0.62 -0.47 0.86 4.20 -1.89 0.39 115.11 117.74 2kgr h GLN 35 Ca 0.22 0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.98 2kgr h GLN 35 Cb 0.31 0.14 -0.02 0.00 0.30 0.00 0.00 27.48 28.21 2kgr h GLN 35 CO -0.33 -0.37 0.30 0.00 -0.67 0.00 0.00 178.83 177.76 2kgr h ALA 36 N -0.24 0.60 0.00 3.87 0.00 -0.76 -2.72 119.26 120.01 2kgr h ALA 36 Ca -0.07 -0.05 -0.11 0.00 0.00 0.00 0.00 54.91 54.69 2kgr h ALA 36 Cb 0.54 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 2kgr h ALA 36 CO 0.11 0.07 -0.53 -0.09 0.00 0.00 0.00 179.25 178.81 2kgr h ARG 37 N 0.64 0.00 -0.61 0.00 2.43 -1.14 -2.44 114.38 113.25 2kgr h ARG 37 Ca 0.17 0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.32 2kgr h ARG 37 Cb -0.05 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 29.48 2kgr h ARG 37 CO -0.04 0.53 0.28 1.15 -1.51 0.00 0.00 179.97 180.38 2kgr h THR 38 N 0.00 1.22 -0.69 0.20 2.02 -0.61 0.31 112.91 115.36 2kgr h THR 38 Ca -0.01 -0.63 -0.01 0.00 0.77 0.00 0.00 66.41 66.53 2kgr h THR 38 Cb 0.94 0.50 -0.03 0.00 -1.74 0.00 0.00 68.15 67.82 2kgr h THR 38 CO 0.07 0.26 0.37 0.40 0.37 0.00 0.00 175.52 176.99 2kgr h ILE 39 N 0.84 1.22 -0.55 3.11 2.04 -1.29 -0.77 117.51 122.11 2kgr h ILE 39 Ca 0.21 -0.55 0.02 0.00 1.00 0.00 0.00 64.86 65.54 2kgr h ILE 39 Cb 0.14 0.32 -0.03 0.00 -0.74 0.00 0.00 36.82 36.51 2kgr h ILE 39 CO -0.02 0.24 0.35 -0.07 0.00 0.00 0.00 178.15 178.64 2kgr h LEU 40 N 0.95 0.58 -0.95 1.44 3.38 -0.94 -2.73 115.31 117.04 2kgr h LEU 40 Ca 0.24 -0.00 -0.10 0.00 0.09 0.00 0.00 57.88 58.11 2kgr h LEU 40 Cb 0.05 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 2kgr h LEU 40 CO -0.04 0.41 -0.29 -0.03 0.09 0.00 0.00 178.44 178.58 2kgr h MET 41 N 0.70 0.41 0.00 1.13 4.05 0.06 -2.63 114.93 118.65 2kgr h MET 41 Ca 0.21 -0.16 0.00 0.00 -0.28 0.00 0.00 59.70 59.47 2kgr h MET 41 Cb -0.02 -0.02 0.00 0.00 -0.80 0.00 0.00 31.60 30.76 2kgr h MET 41 CO -0.07 0.67 0.00 1.04 0.23 0.00 0.00 176.91 178.78 2kgr n GLN 42 N -4.10 0.72 0.00 0.39 6.02 -0.34 -3.93 117.38 116.15 2kgr n GLN 42 Ca -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.98 2kgr n GLN 42 Cb 0.42 -1.46 0.00 0.00 1.02 0.00 0.00 30.24 30.22 2kgr n GLN 42 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 2kgr n SER 43 N -0.96 0.00 0.00 1.08 7.64 -0.99 -5.04 113.62 115.35 2kgr n SER 43 Ca 0.16 0.06 0.00 0.00 1.01 0.00 0.00 58.87 60.10 2kgr n SER 43 Cb 0.07 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.27 2kgr n SER 43 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 2kgr n SER 44 N -0.48 0.00 -4.76 6.43 7.64 -1.25 -5.15 113.62 116.04 2kgr n SER 44 Ca 0.00 0.00 -0.39 0.00 1.01 0.00 0.00 58.87 59.49 2kgr n SER 44 Cb 0.00 0.00 0.03 0.00 -1.01 0.00 0.00 64.21 63.23 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 -1.86 3.98 0.87 -3.43 1.43 -1.26 -4.98 118.68 113.43 2kgr s LEU 45 Ca 0.00 2.79 -0.11 0.00 -1.03 0.00 0.00 54.13 55.79 2kgr s LEU 45 Cb 0.00 -4.12 0.12 0.00 0.03 0.00 0.00 46.19 42.22 2kgr s LEU 45 CO 0.00 -1.35 1.11 -2.84 0.23 0.00 0.00 176.35 173.50 2kgr s PRO 46 N -2.68 1.41 0.55 1.29 0.02 -1.26 -4.76 135.00 129.57 2kgr s PRO 46 Ca 0.66 1.21 0.23 0.00 0.02 0.00 0.00 61.00 63.13 2kgr s PRO 46 Cb -0.41 -1.80 1.52 0.00 0.02 0.00 0.00 34.50 33.83 2kgr s PRO 46 CO 0.50 -2.25 2.15 -0.56 -0.33 0.00 0.00 177.00 176.52 2kgr h GLN 47 N -1.58 0.00 0.11 5.54 -0.00 -1.98 -0.76 115.11 116.44 2kgr h GLN 47 Ca -0.46 0.00 -0.01 0.00 -0.00 0.00 0.00 58.65 58.19 2kgr h GLN 47 Cb 1.26 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.74 2kgr h GLN 47 CO 0.48 0.00 -0.05 0.00 -0.00 0.00 0.00 178.83 179.26 2kgr h ALA 48 N 1.92 -0.14 -0.53 0.06 0.00 -1.99 0.41 119.26 118.99 2kgr h ALA 48 Ca 0.05 -0.12 -0.08 0.00 0.00 0.00 0.00 54.91 54.76 2kgr h ALA 48 Cb 0.21 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 2kgr h ALA 48 CO -0.00 -0.48 0.02 1.96 0.00 0.00 0.00 179.25 180.74 2kgr h GLN 49 N -0.34 0.89 -0.52 0.00 1.08 -1.74 -1.16 115.11 113.32 2kgr h GLN 49 Ca -0.01 -0.25 0.01 0.00 -1.45 0.00 0.00 58.65 56.95 2kgr h GLN 49 Cb 0.28 -0.10 -0.03 0.00 -0.05 0.00 0.00 27.48 27.59 2kgr h GLN 49 CO 0.02 0.87 0.34 -0.07 -0.95 0.00 0.00 178.83 179.04 2kgr h LEU 50 N 0.83 0.58 -0.42 1.46 3.38 -0.99 0.30 115.31 120.44 2kgr h LEU 50 Ca 0.16 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.07 2kgr h LEU 50 Cb 0.47 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.06 2kgr h LEU 50 CO 0.02 0.42 0.09 0.00 0.09 0.00 0.00 178.44 179.06 2kgr h ALA 51 N 1.20 0.55 -0.13 1.53 0.00 -0.64 0.25 119.26 122.03 2kgr h ALA 51 Ca 0.19 -0.20 0.01 0.00 0.00 0.00 0.00 54.91 54.92 2kgr h ALA 51 Cb -0.06 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 2kgr h ALA 51 CO -0.05 0.24 0.03 0.77 0.00 0.00 0.00 179.25 180.24 2kgr h SER 52 N 0.54 0.02 -0.52 0.00 0.02 -0.76 0.57 113.55 113.41 2kgr h SER 52 Ca 0.13 0.02 -0.08 0.00 -0.84 0.00 0.00 61.79 61.02 2kgr h SER 52 Cb 0.33 0.02 -0.02 0.00 0.14 0.00 0.00 62.40 62.87 2kgr h SER 52 CO 0.00 0.03 0.01 0.40 -1.14 0.00 0.00 176.83 176.14 2kgr h ILE 53 N 0.08 1.26 -0.17 3.27 2.04 -0.33 -1.33 117.51 122.33 2kgr h ILE 53 Ca 0.05 -1.08 -0.00 0.00 1.00 0.00 0.00 64.86 64.84 2kgr h ILE 53 Cb 0.04 0.92 -0.01 0.00 -0.74 0.00 0.00 36.82 37.03 2kgr h ILE 53 CO -0.07 0.38 0.10 -0.25 0.00 0.00 0.00 178.15 178.31 2kgr h TRP 54 N 0.79 0.23 -0.75 1.37 2.91 -0.76 0.14 115.95 119.88 2kgr h TRP 54 Ca 0.15 -0.00 0.03 0.00 1.13 0.00 0.00 58.89 60.19 2kgr h TRP 54 Cb 0.51 -0.08 -0.04 0.00 -0.51 0.00 0.00 29.16 29.04 2kgr h TRP 54 CO 0.04 0.20 0.50 -0.97 -1.03 0.00 0.00 178.44 177.18 2kgr h ASN 55 N 0.20 0.81 0.78 2.65 -0.00 -0.72 -0.30 115.58 119.00 2kgr h ASN 55 Ca 0.06 -0.01 -0.14 0.00 -0.00 0.00 0.00 56.30 56.21 2kgr h ASN 55 Cb 0.04 -0.19 -0.02 0.00 -0.00 0.00 0.00 38.32 38.15 2kgr h ASN 55 CO -0.01 0.57 -0.65 -0.07 -0.00 0.00 0.00 177.43 177.26 2kgr h LEU 56 N 0.95 0.00 0.03 0.34 3.38 -0.85 -3.37 115.31 115.79 2kgr h LEU 56 Ca 0.29 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 58.16 2kgr h LEU 56 Cb 0.01 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 2kgr h LEU 56 CO -0.08 0.65 -0.52 -1.28 0.09 0.00 0.00 178.44 177.30 2kgr h SER 57 N 0.00 0.09 -2.95 -0.43 0.87 0.75 -3.43 113.55 108.46 2kgr h SER 57 Ca -0.01 -0.86 -0.55 0.00 -1.23 0.00 0.00 61.79 59.14 2kgr h SER 57 Cb 1.22 -0.03 -0.07 0.00 -0.44 0.00 0.00 62.40 63.08 2kgr h SER 57 CO 0.08 1.22 1.01 -0.62 -0.53 0.00 0.00 176.83 178.00 2kgr s ASP 58 N -6.53 6.34 0.46 6.23 -1.08 -0.27 -4.85 116.67 116.97 2kgr s ASP 58 Ca -0.21 -0.01 0.26 0.00 -0.52 0.00 0.00 52.55 52.07 2kgr s ASP 58 Cb 0.00 -2.55 1.02 0.00 -1.46 0.00 0.00 42.92 39.93 2kgr s ASP 58 CO 0.69 -1.60 1.86 0.40 0.52 0.00 0.00 175.17 177.05 2kgr h ILE 59 N 6.15 0.45 -0.16 4.11 1.08 -1.86 -2.97 117.51 124.31 2kgr h ILE 59 Ca -0.26 -0.99 0.00 0.00 -0.39 0.00 0.00 64.86 63.23 2kgr h ILE 59 Cb 1.06 1.70 0.00 0.00 -3.07 0.00 0.00 36.82 36.51 2kgr h ILE 59 CO 1.21 0.18 0.00 -0.67 -0.69 0.00 0.00 178.15 178.17 2kgr n ASP 60 N -3.35 2.47 -4.37 1.72 2.03 -1.26 -4.97 116.55 108.81 2kgr n ASP 60 Ca 0.00 -1.72 -0.39 0.00 0.52 0.00 0.00 54.79 53.20 2kgr n ASP 60 Cb 0.40 -0.10 -0.05 0.00 -0.72 0.00 0.00 41.12 40.64 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 0.72 -1.97 0.02 -0.67 10.64 -1.12 -4.84 117.38 120.15 2kgr n GLN 61 Ca 0.10 0.26 -0.22 0.00 -1.83 0.00 0.00 57.00 55.31 2kgr n GLN 61 Cb 0.38 -4.87 -0.14 0.00 -0.86 0.00 0.00 30.24 24.74 2kgr n GLN 61 CO 0.00 0.00 0.00 0.22 -1.83 0.00 0.00 177.06 175.45 2kgr h ASP 62 N -1.22 0.45 0.00 2.61 1.82 -1.93 -3.49 116.42 114.66 2kgr h ASP 62 Ca -0.60 -0.91 0.00 0.00 -0.39 0.00 0.00 57.03 55.13 2kgr h ASP 62 Cb 1.39 -0.15 0.00 0.00 0.68 0.00 0.00 39.33 41.25 2kgr h ASP 62 CO 0.83 1.79 0.00 0.61 -1.61 0.00 0.00 179.24 180.87 2kgr n GLY 63 N 1.89 1.72 2.91 -0.78 0.00 -1.26 -4.97 105.19 104.70 2kgr n GLY 63 Ca -0.29 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.59 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 -0.40 0.20 -0.28 1.61 1.02 -1.26 -0.19 119.74 120.43 2kgr s LYS 64 Ca 0.00 -0.08 0.02 0.00 0.02 0.00 0.00 55.97 55.92 2kgr s LYS 64 Cb 0.00 -0.19 0.08 0.00 -0.52 0.00 0.00 37.83 37.19 2kgr s LYS 64 CO 0.00 0.05 -0.01 -0.51 -0.92 0.00 0.00 175.35 173.96 2kgr s LEU 65 N -0.03 3.15 0.00 3.17 1.43 0.14 -4.85 118.68 121.68 2kgr s LEU 65 Ca 0.01 -1.51 -0.03 0.00 -1.03 0.00 0.00 54.13 51.56 2kgr s LEU 65 Cb -0.01 -1.28 0.04 0.00 0.03 0.00 0.00 46.19 44.97 2kgr s LEU 65 CO -0.00 -0.30 0.24 0.35 0.23 0.00 0.00 176.35 176.87 2kgr n THR 66 N 4.57 0.00 0.10 5.49 -2.24 -1.26 -0.72 114.28 120.22 2kgr n THR 66 Ca -0.07 -0.17 -0.12 0.00 -2.27 0.00 0.00 64.05 61.42 2kgr n THR 66 Cb 0.43 -1.87 -0.06 0.00 -2.10 0.00 0.00 70.33 66.73 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 -1.97 -0.26 -0.25 6.98 0.00 -1.91 0.12 119.26 121.98 2kgr h ALA 67 Ca -0.08 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.72 2kgr h ALA 67 Cb 0.21 0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 2kgr h ALA 67 CO 0.05 -0.67 -0.23 0.93 0.00 0.00 0.00 179.25 179.33 2kgr h GLU 68 N -0.30 0.47 -0.06 0.00 5.08 -1.99 -2.02 114.58 115.75 2kgr h GLU 68 Ca 0.02 -0.17 -0.24 0.00 -1.00 0.00 0.00 59.36 57.97 2kgr h GLU 68 Cb 0.31 -0.03 0.02 0.00 0.50 0.00 0.00 28.75 29.54 2kgr h GLU 68 CO -0.07 0.67 -0.91 0.93 -1.00 0.00 0.00 179.01 178.63 2kgr h GLU 69 N 0.42 0.72 -0.41 2.33 5.08 -1.84 -3.13 114.58 117.76 2kgr h GLU 69 Ca 0.06 -0.70 -0.11 0.00 -1.00 0.00 0.00 59.36 57.62 2kgr h GLU 69 Cb 0.63 0.18 -0.02 0.00 0.50 0.00 0.00 28.75 30.05 2kgr h GLU 69 CO 0.05 1.29 -0.19 0.35 -1.00 0.00 0.00 179.01 179.51 2kgr h PHE 70 N 0.42 0.87 -0.68 4.33 3.04 -0.63 -2.26 116.94 122.03 2kgr h PHE 70 Ca -0.10 -0.19 0.07 0.00 3.98 0.00 0.00 57.97 61.74 2kgr h PHE 70 Cb 1.55 -0.21 -0.06 0.00 2.56 0.00 0.00 35.95 39.79 2kgr h PHE 70 CO 0.10 0.90 0.35 0.82 -2.02 0.00 0.00 178.31 178.46 2kgr h ILE 71 N 0.69 0.91 -0.28 1.41 2.04 -1.38 -0.25 117.51 120.64 2kgr h ILE 71 Ca 0.10 -0.22 -0.00 0.00 1.00 0.00 0.00 64.86 65.75 2kgr h ILE 71 Cb 0.69 0.22 -0.01 0.00 -0.74 0.00 0.00 36.82 36.98 2kgr h ILE 71 CO 0.05 0.11 0.17 0.25 0.00 0.00 0.00 178.15 178.74 2kgr h LEU 72 N 0.63 0.33 0.33 1.44 5.85 -1.42 -1.88 115.31 120.59 2kgr h LEU 72 Ca 0.32 -0.04 -0.01 0.00 0.84 0.00 0.00 57.88 58.98 2kgr h LEU 72 Cb 0.27 -0.08 -0.00 0.00 0.37 0.00 0.00 40.66 41.21 2kgr h LEU 72 CO -0.22 0.28 -0.20 0.00 -0.34 0.00 0.00 178.44 177.95 2kgr h ALA 73 N 1.07 -0.51 0.00 1.25 0.00 -0.75 -1.25 119.26 119.08 2kgr h ALA 73 Ca 0.10 -0.10 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 2kgr h ALA 73 Cb 0.00 0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 2kgr h ALA 73 CO -0.02 -0.80 -0.19 0.52 0.00 0.00 0.00 179.25 178.76 2kgr h MET 74 N -0.52 0.00 -0.08 0.00 2.86 -1.08 -0.76 114.93 115.36 2kgr h MET 74 Ca -0.03 0.00 -0.17 0.00 -2.06 0.00 0.00 59.70 57.43 2kgr h MET 74 Cb 0.43 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.08 2kgr h MET 74 CO 0.03 0.19 -0.69 1.25 1.06 0.00 0.00 176.91 178.75 2kgr h HIS 75 N 0.00 0.48 -0.36 -0.22 6.17 -0.98 -0.79 115.15 119.45 2kgr h HIS 75 Ca -0.00 -0.21 -0.08 0.00 0.71 0.00 0.00 60.37 60.80 2kgr h HIS 75 Cb 0.55 -0.08 -0.02 0.00 2.52 0.00 0.00 27.41 30.38 2kgr h HIS 75 CO 0.00 0.94 -0.10 -0.07 0.71 0.00 0.00 177.93 179.41 2kgr h LEU 76 N 0.25 0.60 -0.17 0.26 3.38 -0.32 -1.56 115.31 117.74 2kgr h LEU 76 Ca -0.02 -0.16 0.03 0.00 0.09 0.00 0.00 57.88 57.82 2kgr h LEU 76 Cb 1.25 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 41.81 2kgr h LEU 76 CO 0.12 0.73 -0.03 0.40 0.09 0.00 0.00 178.44 179.75 2kgr h ILE 77 N 0.57 0.85 -0.97 1.22 1.08 -0.79 -1.14 117.51 118.32 2kgr h ILE 77 Ca 0.10 -0.01 0.05 0.00 -0.39 0.00 0.00 64.86 64.62 2kgr h ILE 77 Cb 0.51 0.82 -0.06 0.00 -3.07 0.00 0.00 36.82 35.02 2kgr h ILE 77 CO 0.03 0.00 0.64 -0.78 -0.69 0.00 0.00 178.15 177.35 2kgr h ASP 78 N 0.02 1.03 -0.19 1.72 3.58 -0.74 0.32 116.42 122.16 2kgr h ASP 78 Ca 0.08 -0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.52 2kgr h ASP 78 Cb 0.12 -0.23 -0.01 0.00 1.72 0.00 0.00 39.33 40.93 2kgr h ASP 78 CO -0.16 0.69 0.07 0.58 -2.88 0.00 0.00 179.24 177.54 2kgr h VAL 79 N 1.19 1.17 0.00 2.25 2.07 -0.90 -2.42 116.25 119.61 2kgr h VAL 79 Ca 0.40 -0.50 -0.08 0.00 0.82 0.00 0.00 66.70 67.34 2kgr h VAL 79 Cb 0.08 1.15 -0.01 0.00 -1.52 0.00 0.00 31.29 30.99 2kgr h VAL 79 CO -0.14 0.16 -0.37 0.00 0.02 0.00 0.00 177.57 177.24 2kgr h ALA 80 N 0.91 1.38 -0.04 1.67 0.00 -0.57 -1.56 119.26 121.05 2kgr h ALA 80 Ca 0.06 -0.34 -0.00 0.00 0.00 0.00 0.00 54.91 54.63 2kgr h ALA 80 Cb 0.18 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.91 2kgr h ALA 80 CO -0.00 0.47 0.01 0.52 0.00 0.00 0.00 179.25 180.24 2kgr h MET 81 N 0.00 0.05 -0.00 0.00 2.07 -0.03 -0.41 114.93 116.60 2kgr h MET 81 Ca -0.00 -0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.62 2kgr h MET 81 Cb 0.66 -0.01 0.00 0.00 -1.87 0.00 0.00 31.60 30.38 2kgr h MET 81 CO 0.05 0.05 0.00 0.45 1.07 0.00 0.00 176.91 178.53 2kgr n SER 82 N -4.51 0.08 -0.05 1.22 2.88 -0.60 -4.86 113.62 107.78 2kgr n SER 82 Ca -0.02 -1.05 -0.01 0.00 -1.33 0.00 0.00 58.87 56.46 2kgr n SER 82 Cb 0.10 -0.00 -0.00 0.00 -0.75 0.00 0.00 64.21 63.56 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 1.00 0.42 3.86 0.46 0.00 -0.16 -5.03 105.19 105.73 2kgr n GLY 83 Ca 0.23 -1.04 -0.35 0.00 0.00 0.00 0.00 46.02 44.86 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 -2.32 3.83 0.18 1.61 -1.52 -1.16 -5.04 119.66 115.24 2kgr s GLN 84 Ca 0.00 0.27 -0.30 0.00 -1.95 0.00 0.00 55.36 53.38 2kgr s GLN 84 Cb 0.00 -3.01 -0.08 0.00 -0.22 0.00 0.00 33.01 29.70 2kgr s GLN 84 CO 0.00 0.56 1.23 -2.14 -0.25 0.00 0.00 175.29 174.68 2kgr s PRO 85 N -1.82 4.46 0.37 2.91 0.02 -1.26 -4.38 135.00 135.29 2kgr s PRO 85 Ca 0.33 1.92 -0.24 0.00 0.02 0.00 0.00 61.00 63.02 2kgr s PRO 85 Cb -0.14 -3.23 -0.10 0.00 0.02 0.00 0.00 34.50 31.04 2kgr s PRO 85 CO 0.18 -0.14 0.96 -0.51 -0.33 0.00 0.00 177.00 177.17 2kgr s LEU 86 N -0.17 4.20 0.41 -5.54 1.43 -1.26 -5.03 118.68 112.72 2kgr s LEU 86 Ca 0.54 1.83 -0.14 0.00 -1.03 0.00 0.00 54.13 55.34 2kgr s LEU 86 Cb -0.33 -4.19 -0.08 0.00 0.03 0.00 0.00 46.19 41.62 2kgr s LEU 86 CO 0.37 -0.22 0.82 -2.16 0.23 0.00 0.00 176.35 175.39 2kgr s PRO 87 N -2.43 3.90 0.00 1.29 0.04 -1.26 -4.98 135.00 131.56 2kgr s PRO 87 Ca 0.55 0.67 0.27 0.00 0.04 0.00 0.00 61.00 62.53 2kgr s PRO 87 Cb -0.17 -2.33 0.94 0.00 0.04 0.00 0.00 34.50 32.99 2kgr s PRO 87 CO 0.22 -0.04 1.70 -0.35 0.04 0.00 0.00 177.00 178.57 2kgr n PRO 88 N -1.08 0.36 -4.14 0.56 -0.04 -1.26 -4.84 135.00 124.56 2kgr n PRO 88 Ca 0.04 -0.15 -0.16 0.00 -0.04 0.00 0.00 63.50 63.19 2kgr n PRO 88 Cb 0.54 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.39 2kgr n PRO 88 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2kgr s VAL 89 N -2.75 0.90 -0.10 0.52 1.01 -1.26 -5.09 120.40 113.65 2kgr s VAL 89 Ca 0.20 -1.32 -0.04 0.00 0.00 0.00 0.00 61.98 60.82 2kgr s VAL 89 Cb 0.19 -1.00 -0.04 0.00 0.00 0.00 0.00 36.38 35.53 2kgr s VAL 89 CO 0.56 -0.35 0.06 -0.22 0.00 0.00 0.00 175.10 175.15 2kgr s LEU 90 N -1.86 3.89 0.58 3.92 2.96 -1.26 -5.11 118.68 121.81 2kgr s LEU 90 Ca -0.03 0.27 -0.16 0.00 -0.22 0.00 0.00 54.13 53.99 2kgr s LEU 90 Cb -0.08 -1.92 -0.04 0.00 0.50 0.00 0.00 46.19 44.64 2kgr s LEU 90 CO 0.01 0.39 1.05 -2.84 -1.32 0.00 0.00 176.35 173.64 2kgr s PRO 91 N -0.96 3.38 0.49 0.98 0.02 -1.26 -4.96 135.00 132.69 2kgr s PRO 91 Ca 0.14 1.21 0.23 0.00 0.02 0.00 0.00 61.00 62.61 2kgr s PRO 91 Cb -0.12 -2.04 1.29 0.00 0.02 0.00 0.00 34.50 33.65 2kgr s PRO 91 CO 0.03 -0.76 2.04 -1.35 -0.33 0.00 0.00 177.00 176.63 2kgr h PRO 92 N 0.56 0.00 0.00 5.54 0.11 -1.99 -2.32 132.00 133.90 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 0.15 0.00 0.39 -0.21 0.00 0.00 178.00 178.91 2kgr n GLU 93 N -3.85 0.18 -0.21 1.05 4.71 -1.26 -1.55 120.64 119.71 2kgr n GLU 93 Ca -0.02 0.50 0.08 0.00 -0.01 0.00 0.00 57.16 57.70 2kgr n GLU 93 Cb 0.25 -1.90 0.19 0.00 -1.01 0.00 0.00 31.44 28.97 2kgr n GLU 93 CO 0.00 0.00 0.00 0.66 0.09 0.00 0.00 177.13 177.88 2kgr n TYR 94 N -2.25 0.54 -3.37 -0.32 4.01 -0.87 0.15 117.16 115.05 2kgr n TYR 94 Ca 0.01 -0.42 -0.41 0.00 -0.16 0.00 0.00 57.90 56.93 2kgr n TYR 94 Cb 0.17 -0.01 -0.09 0.00 -0.31 0.00 0.00 39.34 39.09 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 -1.05 5.14 0.70 -0.72 1.01 -0.60 -4.94 121.20 120.74 2kgr s ILE 95 Ca 0.30 0.17 -0.15 0.00 0.00 0.00 0.00 60.65 60.97 2kgr s ILE 95 Cb 0.16 -3.83 0.02 0.00 0.01 0.00 0.00 42.46 38.82 2kgr s ILE 95 CO 0.22 -0.08 1.17 -2.16 0.00 0.00 0.00 174.94 174.08 2kgr s PRO 96 N 2.10 2.40 0.91 2.79 0.04 -1.26 -4.90 135.00 137.08 2kgr s PRO 96 Ca 0.13 1.61 -0.10 0.00 0.04 0.00 0.00 61.00 62.69 2kgr s PRO 96 Cb -0.16 -1.88 0.14 0.00 0.04 0.00 0.00 34.50 32.64 2kgr s PRO 96 CO 0.12 -1.60 1.15 -2.14 0.04 0.00 0.00 177.00 174.56 2kgr s PRO 97 N -3.97 1.04 0.00 0.56 0.02 -1.26 -3.18 135.00 128.20 2kgr s PRO 97 Ca 0.71 1.56 0.00 0.00 0.02 0.00 0.00 61.00 63.30 2kgr s PRO 97 Cb -0.26 -1.73 0.00 0.00 0.02 0.00 0.00 34.50 32.54 2kgr s PRO 97 CO 0.44 -2.62 0.00 0.43 -0.33 0.00 0.00 177.00 174.91 2kgr n SER 98 N -4.20 0.00 0.00 2.53 7.64 -1.26 -4.42 113.62 113.91 2kgr n SER 98 Ca 0.12 0.00 0.09 0.00 1.01 0.00 0.00 58.87 60.09 2kgr n SER 98 Cb 0.52 0.00 0.46 0.00 -1.01 0.00 0.00 64.21 64.18 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 0.00 0.27 1.43 3.72 -1.21 -2.20 117.46 119.46 2kgr n PHE 99 Ca 0.00 0.00 0.14 0.00 -0.05 0.00 0.00 57.45 57.54 2kgr n PHE 99 Cb 0.00 -0.29 0.74 0.00 -0.94 0.00 0.00 39.48 38.98 2kgr n PHE 99 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 2kgr h ARG 100 N 0.00 0.00 -2.21 -1.08 3.08 -1.76 -3.38 114.38 109.04 2kgr h ARG 100 Ca 0.00 0.00 -0.32 0.00 0.07 0.00 0.00 59.98 59.73 2kgr h ARG 100 Cb 0.18 0.00 -0.34 0.00 0.08 0.00 0.00 29.97 29.89 2kgr h ARG 100 CO 0.00 0.10 -0.63 -0.98 -1.07 0.00 0.00 179.97 177.39 2kgr s ARG 101 N -4.03 0.30 -0.10 0.04 1.70 -0.94 -5.00 118.95 110.92 2kgr s ARG 101 Ca -0.02 -0.06 0.17 0.00 -0.47 0.00 0.00 55.73 55.35 2kgr s ARG 101 Cb 0.12 -0.75 0.66 0.00 -0.57 0.00 0.00 34.95 34.41 2kgr s ARG 101 CO 0.57 -0.95 1.55 0.28 -1.08 0.00 0.00 175.30 175.67 2kgr n VAL 102 N 5.31 1.64 -2.27 4.99 0.31 -1.26 -4.75 118.33 122.30 2kgr n VAL 102 Ca -0.03 -1.06 -0.42 0.00 -0.01 0.00 0.00 64.34 62.82 2kgr n VAL 102 Cb 0.47 0.10 -0.00 0.00 -0.91 0.00 0.00 33.84 33.49 2kgr n VAL 102 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 2kgr n ARG 103 N 1.04 3.00 -0.66 5.55 0.63 -1.26 -4.37 116.66 120.59 2kgr n ARG 103 Ca 0.24 -3.01 0.06 0.00 -0.92 0.00 0.00 57.85 54.21 2kgr n ARG 103 Cb 0.82 -3.43 0.13 0.00 0.45 0.00 0.00 32.46 30.43 2kgr n ARG 103 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40 2kgr n LEU 104 N 7.88 1.98 -3.53 6.15 4.32 -1.26 -4.94 117.00 127.59 2kgr n LEU 104 Ca 0.50 -3.01 -0.41 0.00 -0.02 0.00 0.00 56.01 53.07 2kgr n LEU 104 Cb 0.44 -0.34 -0.01 0.00 -1.62 0.00 0.00 43.42 41.88 2kgr n LEU 104 CO 0.81 0.94 2.95 -0.62 -1.22 0.00 0.00 177.39 180.25 2kgr n GLU 105 N -0.73 3.43 -3.60 3.23 1.02 -1.26 -4.68 120.64 118.04 2kgr n GLU 105 Ca 0.14 -2.55 -0.29 0.00 -0.02 0.00 0.00 57.16 54.43 2kgr n GLU 105 Cb 0.78 -2.99 -0.14 0.00 -0.02 0.00 0.00 31.44 29.07 2kgr n GLU 105 CO 0.00 0.00 0.00 -1.58 1.18 0.00 0.00 177.13 176.73 2kgr s HIS 106 N 2.20 1.13 -0.42 -0.32 2.46 -1.26 -5.08 115.29 113.99 2kgr s HIS 106 Ca 0.57 -1.62 -0.01 0.00 0.47 0.00 0.00 55.06 54.48 2kgr s HIS 106 Cb 0.16 -1.31 0.11 0.00 -0.13 0.00 0.00 32.58 31.41 2kgr s HIS 106 CO -0.07 -0.83 0.19 -1.58 -2.47 0.00 0.00 174.74 169.97 2kgr s HIS 107 N 1.35 3.60 -0.55 3.88 5.04 -1.26 -5.01 115.29 122.34 2kgr s HIS 107 Ca 0.13 -2.63 0.04 0.00 -1.54 0.00 0.00 55.06 51.06 2kgr s HIS 107 Cb -0.20 -3.13 0.14 0.00 0.04 0.00 0.00 32.58 29.43 2kgr s HIS 107 CO -0.16 -0.95 0.31 -1.58 -2.34 0.00 0.00 174.74 170.03 2kgr s HIS 108 N 0.91 3.03 -0.37 3.88 2.46 -1.26 -5.01 115.29 118.93 2kgr s HIS 108 Ca 0.10 -3.08 0.02 0.00 0.47 0.00 0.00 55.06 52.57 2kgr s HIS 108 Cb -0.22 -2.60 0.15 0.00 -0.13 0.00 0.00 32.58 29.78 2kgr s HIS 108 CO -0.05 -0.70 0.30 -1.58 -2.47 0.00 0.00 174.74 170.23 2kgr s HIS 109 N -0.45 0.26 -0.39 3.88 5.04 -1.26 -4.83 115.29 117.54 2kgr s HIS 109 Ca 0.19 -1.30 0.09 0.00 -1.54 0.00 0.00 55.06 52.50 2kgr s HIS 109 Cb -0.20 -0.67 -0.10 0.00 0.04 0.00 0.00 32.58 31.65 2kgr s HIS 109 CO -0.04 -0.90 0.36 1.58 -2.34 0.00 0.00 174.74 173.40 2kgr n HIS 110 N 4.04 0.00 -1.61 3.88 -0.00 -1.26 -5.34 115.22 114.92 2kgr n HIS 110 Ca 0.13 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.31 2kgr n HIS 110 Cb 0.41 -0.01 0.00 0.00 -0.12 0.00 0.00 29.99 30.27 2kgr n HIS 110 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38