#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kgk s LYS 2 N 0.00 2.79 -0.08 2.12 1.02 -1.26 -5.03 119.74 119.30 3kgk s LYS 2 Ca 0.00 1.59 0.04 0.00 0.02 0.00 0.00 55.97 57.62 3kgk s LYS 2 Cb 0.00 -1.93 0.00 0.00 -0.52 0.00 0.00 37.83 35.38 3kgk s LYS 2 CO 0.00 -1.30 -0.21 0.99 -0.92 0.00 0.00 175.35 173.92 3kgk s THR 3 N -2.02 1.79 -0.26 2.17 2.01 -1.26 -4.08 115.64 113.99 3kgk s THR 3 Ca 0.71 -0.87 -0.10 0.00 0.31 0.00 0.00 61.69 61.74 3kgk s THR 3 Cb -0.25 -1.56 -0.05 0.00 0.01 0.00 0.00 72.50 70.66 3kgk s THR 3 CO 0.38 0.50 0.15 -0.22 -0.69 0.00 0.00 174.62 174.75 3kgk s LEU 4 N 0.35 3.93 -0.19 4.42 2.96 -0.14 -0.92 118.68 129.09 3kgk s LEU 4 Ca -0.16 -0.01 -0.07 0.00 -0.22 0.00 0.00 54.13 53.67 3kgk s LEU 4 Cb -0.17 -2.07 -0.04 0.00 0.50 0.00 0.00 46.19 44.41 3kgk s LEU 4 CO 0.07 -0.01 0.05 -0.04 -1.32 0.00 0.00 176.35 175.10 3kgk s MET 5 N 1.50 3.86 -0.23 1.98 -1.94 0.44 -0.99 119.30 123.92 3kgk s MET 5 Ca 0.07 -0.40 -0.03 0.00 -1.71 0.00 0.00 55.69 53.62 3kgk s MET 5 Cb -0.15 -3.19 0.01 0.00 2.01 0.00 0.00 34.83 33.51 3kgk s MET 5 CO 0.08 0.17 -0.07 0.08 -0.01 0.00 0.00 175.02 175.28 3kgk s VAL 6 N 0.62 3.04 -0.51 -6.03 1.01 0.09 -1.06 120.40 117.57 3kgk s VAL 6 Ca 0.02 -0.75 -0.14 0.00 0.00 0.00 0.00 61.98 61.12 3kgk s VAL 6 Cb -0.13 -2.44 0.12 0.00 0.00 0.00 0.00 36.38 33.93 3kgk s VAL 6 CO 0.02 0.35 0.44 -0.36 0.00 0.00 0.00 175.10 175.54 3kgk s PHE 7 N 1.40 3.30 0.27 5.22 0.40 0.06 -0.84 117.98 127.80 3kgk s PHE 7 Ca 0.04 -1.44 -0.14 0.00 -0.60 0.00 0.00 56.93 54.79 3kgk s PHE 7 Cb -0.15 -3.63 -0.08 0.00 0.51 0.00 0.00 43.02 39.67 3kgk s PHE 7 CO -0.05 -0.99 0.66 -0.51 0.70 0.00 0.00 175.22 175.04 3kgk s ASP 8 N 3.20 6.75 0.86 1.36 1.11 0.72 -1.65 116.67 129.02 3kgk s ASP 8 Ca 0.04 1.16 -0.10 0.00 0.18 0.00 0.00 52.55 53.83 3kgk s ASP 8 Cb -0.28 -2.32 0.11 0.00 1.07 0.00 0.00 42.92 41.50 3kgk s ASP 8 CO 0.02 -0.12 1.12 -2.16 1.18 0.00 0.00 175.17 175.21 3kgk s PRO 9 N -2.78 1.49 0.48 8.23 0.04 -1.26 -3.25 135.00 137.95 3kgk s PRO 9 Ca 0.50 1.40 0.28 0.00 0.04 0.00 0.00 61.00 63.22 3kgk s PRO 9 Cb -0.11 -1.79 1.36 0.00 0.04 0.00 0.00 34.50 33.99 3kgk s PRO 9 CO 0.19 -2.25 1.79 0.00 0.04 0.00 0.00 177.00 176.77 3kgk h ALA 10 N -1.59 2.72 0.00 8.56 0.00 -1.93 -3.41 119.26 123.61 3kgk h ALA 10 Ca -0.43 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.49 3kgk h ALA 10 Cb 1.25 0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.11 3kgk h ALA 10 CO 0.45 -1.09 0.00 -1.33 0.00 0.00 0.00 179.25 177.28 3kgk n MET 11 N -4.39 0.00 0.00 0.00 0.00 -1.26 -4.69 117.12 106.78 3kgk n MET 11 Ca 0.25 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.95 3kgk n MET 11 Cb 1.08 0.00 0.00 0.00 0.00 0.00 0.00 33.22 34.30 3kgk n MET 11 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 175.97 175.57 3kgk n ASP 23 N 0.00 0.00 -0.07 7.83 5.68 -1.26 -5.22 116.55 123.51 3kgk n ASP 23 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.29 3kgk n ASP 23 Cb 0.00 0.00 0.29 0.00 -1.14 0.00 0.00 41.12 40.27 3kgk n ASP 23 CO 0.00 0.00 0.00 -0.61 -1.33 0.00 0.00 177.20 175.26 3kgk h GLN 24 N 0.00 0.69 -0.86 0.11 5.75 -2.05 -2.63 115.11 116.11 3kgk h GLN 24 Ca 0.00 -0.10 0.04 0.00 -0.15 0.00 0.00 58.65 58.45 3kgk h GLN 24 Cb 0.00 -0.13 -0.05 0.00 1.07 0.00 0.00 27.48 28.37 3kgk h GLN 24 CO 0.00 0.57 0.55 0.00 -2.65 0.00 0.00 178.83 177.29 3kgk h ALA 25 N 1.53 1.15 -0.26 3.38 0.00 -2.03 0.14 119.26 123.16 3kgk h ALA 25 Ca 0.17 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.94 3kgk h ALA 25 Cb 0.14 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.65 3kgk h ALA 25 CO -0.02 0.35 -0.25 -0.07 0.00 0.00 0.00 179.25 179.27 3kgk h LEU 26 N 1.04 0.68 -0.15 0.00 3.38 -1.91 -1.22 115.31 117.12 3kgk h LEU 26 Ca 0.35 -0.47 0.02 0.00 0.09 0.00 0.00 57.88 57.88 3kgk h LEU 26 Cb 0.06 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.60 3kgk h LEU 26 CO -0.13 1.00 0.03 0.58 0.09 0.00 0.00 178.44 180.00 3kgk h VAL 27 N 0.36 0.93 -0.76 1.22 2.07 -1.28 -1.15 116.25 117.64 3kgk h VAL 27 Ca 0.04 -0.03 -0.03 0.00 0.82 0.00 0.00 66.70 67.50 3kgk h VAL 27 Cb 0.81 0.83 -0.03 0.00 -1.52 0.00 0.00 31.29 31.37 3kgk h VAL 27 CO 0.06 0.02 0.36 0.44 0.02 0.00 0.00 177.57 178.46 3kgk h ASP 28 N 0.09 1.00 -0.58 0.57 3.45 -0.72 -1.65 116.42 118.58 3kgk h ASP 28 Ca 0.07 -0.14 -0.07 0.00 0.43 0.00 0.00 57.03 57.32 3kgk h ASP 28 Cb 0.06 -0.26 -0.03 0.00 -0.56 0.00 0.00 39.33 38.55 3kgk h ASP 28 CO -0.09 0.86 0.12 0.15 -1.57 0.00 0.00 179.24 178.71 3kgk h PHE 29 N 1.07 1.03 -0.64 4.55 3.04 -1.00 -0.03 116.94 124.95 3kgk h PHE 29 Ca 0.26 -0.12 -0.02 0.00 3.98 0.00 0.00 57.97 62.07 3kgk h PHE 29 Cb 0.13 -0.29 -0.03 0.00 2.56 0.00 0.00 35.95 38.32 3kgk h PHE 29 CO 0.01 0.86 0.33 0.77 -2.02 0.00 0.00 178.31 178.26 3kgk h SER 30 N 0.93 0.82 -0.42 0.41 0.02 -0.70 0.41 113.55 115.02 3kgk h SER 30 Ca 0.19 -0.12 0.02 0.00 -0.84 0.00 0.00 61.79 61.04 3kgk h SER 30 Cb 0.37 -0.21 -0.03 0.00 0.14 0.00 0.00 62.40 62.67 3kgk h SER 30 CO 0.01 0.71 0.24 0.74 -1.14 0.00 0.00 176.83 177.38 3kgk h THR 31 N 0.88 1.04 -0.57 -2.27 2.02 -0.93 -2.44 112.91 110.64 3kgk h THR 31 Ca 0.22 -0.17 -0.09 0.00 0.77 0.00 0.00 66.41 67.14 3kgk h THR 31 Cb 0.09 0.51 -0.02 0.00 -1.74 0.00 0.00 68.15 66.98 3kgk h THR 31 CO -0.03 0.09 -0.01 0.44 0.37 0.00 0.00 175.52 176.38 3kgk h ASP 32 N 0.49 0.97 -1.00 4.18 3.32 -0.57 -2.31 116.42 121.49 3kgk h ASP 32 Ca 0.17 -0.27 0.01 0.00 0.02 0.00 0.00 57.03 56.96 3kgk h ASP 32 Cb 0.01 -0.26 -0.05 0.00 0.22 0.00 0.00 39.33 39.25 3kgk h ASP 32 CO -0.08 1.03 0.67 0.58 -1.72 0.00 0.00 179.24 179.72 3kgk h VAL 33 N 0.91 1.26 -0.24 -1.35 2.07 -0.78 -1.48 116.25 116.64 3kgk h VAL 33 Ca 0.16 -0.47 -0.00 0.00 0.82 0.00 0.00 66.70 67.22 3kgk h VAL 33 Cb 0.54 -0.22 -0.01 0.00 -1.52 0.00 0.00 31.29 30.08 3kgk h VAL 33 CO 0.03 0.25 0.14 1.56 0.02 0.00 0.00 177.57 179.57 3kgk h GLN 34 N 1.36 0.32 -0.52 1.57 1.08 -0.94 0.41 115.11 118.39 3kgk h GLN 34 Ca 0.37 -0.03 0.02 0.00 -1.45 0.00 0.00 58.65 57.57 3kgk h GLN 34 Cb -0.15 -0.07 -0.03 0.00 -0.05 0.00 0.00 27.48 27.18 3kgk h GLN 34 CO -0.08 0.25 0.31 -1.49 -0.95 0.00 0.00 178.83 176.86 3kgk h TRP 35 N 0.30 0.57 -0.26 2.96 4.06 -1.20 -2.51 115.95 119.87 3kgk h TRP 35 Ca 0.08 0.02 -0.08 0.00 2.06 0.00 0.00 58.89 60.97 3kgk h TRP 35 Cb 0.01 -0.18 -0.01 0.00 -1.00 0.00 0.00 29.16 27.98 3kgk h TRP 35 CO -0.05 0.33 -0.14 -0.07 -3.56 0.00 0.00 178.44 174.95 3kgk h LEU 36 N 0.61 0.57 -1.15 -4.49 -0.00 -0.95 -2.82 115.31 107.08 3kgk h LEU 36 Ca 0.21 -0.42 0.05 0.00 -0.00 0.00 0.00 57.88 57.72 3kgk h LEU 36 Cb 0.02 -0.16 -0.05 0.00 -0.00 0.00 0.00 40.66 40.47 3kgk h LEU 36 CO -0.09 0.87 0.58 0.11 -0.00 0.00 0.00 178.44 179.91 3kgk h LYS 37 N 0.28 1.03 0.00 1.13 1.57 -0.87 -1.30 116.57 118.41 3kgk h LYS 37 Ca 0.06 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 3kgk h LYS 37 Cb 0.66 -0.23 0.00 0.00 0.08 0.00 0.00 32.23 32.74 3kgk h LYS 37 CO 0.04 0.68 0.00 1.04 -0.57 0.00 0.00 179.45 180.64 3kgk n GLN 38 N -4.47 0.11 0.00 3.15 6.02 -0.95 -1.15 117.38 120.09 3kgk n GLN 38 Ca 0.13 0.23 0.15 0.00 -0.01 0.00 0.00 57.00 57.49 3kgk n GLN 38 Cb 0.16 -1.67 0.67 0.00 1.02 0.00 0.00 30.24 30.42 3kgk n GLN 38 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 177.06 174.92 3kgk n SER 39 N -1.87 0.98 0.00 1.08 3.41 -0.50 -4.92 113.62 111.81 3kgk n SER 39 Ca 0.04 -1.32 0.00 0.00 -0.26 0.00 0.00 58.87 57.33 3kgk n SER 39 Cb 0.28 -0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.23 3kgk n SER 39 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3kgk n GLY 40 N 1.12 1.19 3.90 5.00 0.00 -0.30 -5.10 105.19 111.00 3kgk n GLY 40 Ca 0.21 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.93 3kgk n GLY 40 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kgk s VAL 41 N -2.00 5.02 -0.38 1.61 1.01 -1.19 -5.04 120.40 119.43 3kgk s VAL 41 Ca 0.00 0.10 -0.13 0.00 0.00 0.00 0.00 61.98 61.95 3kgk s VAL 41 Cb 0.00 -3.71 0.01 0.00 0.00 0.00 0.00 36.38 32.68 3kgk s VAL 41 CO 0.00 -0.27 0.26 -1.10 0.00 0.00 0.00 175.10 174.00 3kgk s GLN 42 N -3.40 3.07 -0.08 2.72 -0.21 -1.26 -4.49 119.66 116.01 3kgk s GLN 42 Ca 0.44 -0.94 0.01 0.00 0.02 0.00 0.00 55.36 54.89 3kgk s GLN 42 Cb -0.11 -3.87 0.02 0.00 1.00 0.00 0.00 33.01 30.05 3kgk s GLN 42 CO 0.28 -0.66 -0.10 0.42 -2.12 0.00 0.00 175.29 173.12 3kgk s ILE 43 N 1.66 1.01 -0.02 1.08 1.01 -1.26 -0.96 121.20 123.71 3kgk s ILE 43 Ca 0.05 -0.36 0.06 0.00 0.00 0.00 0.00 60.65 60.40 3kgk s ILE 43 Cb -0.19 -0.96 -0.02 0.00 0.01 0.00 0.00 42.46 41.31 3kgk s ILE 43 CO 0.09 0.34 -0.21 -1.61 0.00 0.00 0.00 174.94 173.55 3kgk s GLU 44 N 1.02 1.72 0.09 2.79 2.02 -0.17 -4.99 118.70 121.19 3kgk s GLU 44 Ca -0.08 -0.74 0.08 0.00 0.02 0.00 0.00 54.97 54.25 3kgk s GLU 44 Cb -0.15 -1.64 -0.04 0.00 0.10 0.00 0.00 34.13 32.40 3kgk s GLU 44 CO -0.00 0.44 -0.18 1.03 0.02 0.00 0.00 175.26 176.56 3kgk s ARG 45 N -0.45 1.90 -0.03 1.61 0.52 -1.26 -0.73 118.95 120.51 3kgk s ARG 45 Ca 0.07 -1.10 -0.01 0.00 -0.52 0.00 0.00 55.73 54.16 3kgk s ARG 45 Cb -0.08 -2.15 0.02 0.00 0.52 0.00 0.00 34.95 33.26 3kgk s ARG 45 CO -0.01 0.50 0.06 -0.06 0.02 0.00 0.00 175.30 175.81 3kgk s PHE 46 N -1.07 -0.04 0.18 -0.53 0.40 -0.02 -4.94 117.98 111.96 3kgk s PHE 46 Ca 0.17 0.18 0.07 0.00 -0.60 0.00 0.00 56.93 56.75 3kgk s PHE 46 Cb -0.11 -0.09 -0.05 0.00 0.51 0.00 0.00 43.02 43.29 3kgk s PHE 46 CO 0.09 -0.07 -0.14 0.54 0.70 0.00 0.00 175.22 176.34 3kgk s ASN 47 N 0.59 2.37 0.58 1.36 4.22 -1.26 -0.20 114.94 122.60 3kgk s ASN 47 Ca -0.05 -1.00 0.32 0.00 -2.14 0.00 0.00 52.86 50.00 3kgk s ASN 47 Cb -0.07 -0.10 1.77 0.00 1.28 0.00 0.00 41.25 44.13 3kgk s ASN 47 CO -0.02 -0.20 2.18 -0.07 -2.04 0.00 0.00 177.10 176.96 3kgk h LEU 48 N 2.70 0.00 0.21 3.54 3.38 -1.79 0.15 115.31 123.51 3kgk h LEU 48 Ca -0.38 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.29 3kgk h LEU 48 Cb 1.21 0.00 0.03 0.00 0.09 0.00 0.00 40.66 42.00 3kgk h LEU 48 CO 0.61 0.05 -1.30 0.00 0.09 0.00 0.00 178.44 177.89 3kgk h ALA 49 N 1.95 -0.13 0.00 1.53 0.00 -1.89 -3.34 119.26 117.38 3kgk h ALA 49 Ca -0.00 -0.81 -0.11 0.00 0.00 0.00 0.00 54.91 54.00 3kgk h ALA 49 Cb 0.18 0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 3kgk h ALA 49 CO 0.01 0.61 -1.78 1.04 0.00 0.00 0.00 179.25 179.13 3kgk n GLN 50 N -3.83 1.01 -2.72 0.00 6.02 -1.06 -4.66 117.38 112.14 3kgk n GLN 50 Ca -0.16 -0.08 -0.19 0.00 -0.01 0.00 0.00 57.00 56.56 3kgk n GLN 50 Cb 1.02 -1.35 0.00 0.00 1.02 0.00 0.00 30.24 30.94 3kgk n GLN 50 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 177.06 177.09 3kgk n GLN 51 N -2.22 2.16 -0.01 -1.09 3.00 0.49 -4.95 117.38 114.76 3kgk n GLN 51 Ca -0.11 -3.91 0.03 0.00 -0.01 0.00 0.00 57.00 53.00 3kgk n GLN 51 Cb 0.62 -1.79 0.38 0.00 0.00 0.00 0.00 30.24 29.45 3kgk n GLN 51 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.06 176.06 3kgk h PRO 52 N 2.86 0.56 0.00 -1.09 0.13 -1.68 -2.50 132.00 130.28 3kgk h PRO 52 Ca 0.10 -0.05 -0.04 0.00 -0.87 0.00 0.00 66.00 65.13 3kgk h PRO 52 Cb 0.97 -0.12 -0.01 0.00 0.13 0.00 0.00 31.00 31.97 3kgk h PRO 52 CO 0.66 0.43 -0.19 0.52 -0.23 0.00 0.00 178.00 179.19 3kgk h MET 53 N 0.57 0.00 0.00 0.86 2.86 -1.92 -2.39 114.93 114.91 3kgk h MET 53 Ca 0.15 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.79 3kgk h MET 53 Cb 0.03 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 31.69 3kgk h MET 53 CO -0.02 0.19 -0.00 0.77 1.06 0.00 0.00 176.91 178.91 3kgk h SER 54 N 0.00 0.00 0.96 1.22 0.02 -1.84 0.47 113.55 114.38 3kgk h SER 54 Ca -0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3kgk h SER 54 Cb 0.59 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.13 3kgk h SER 54 CO 0.02 0.00 -0.10 0.49 -1.14 0.00 0.00 176.83 176.10 3kgk n PHE 55 N -4.47 0.11 -0.10 3.45 3.01 -0.90 -2.48 117.46 116.08 3kgk n PHE 55 Ca -0.03 0.03 -0.12 0.00 1.01 0.00 0.00 57.45 58.34 3kgk n PHE 55 Cb 0.09 -0.50 -0.11 0.00 -0.01 0.00 0.00 39.48 38.95 3kgk n PHE 55 CO 0.00 0.00 0.00 0.28 1.01 0.00 0.00 176.76 178.05 3kgk n VAL 56 N -1.59 1.17 0.15 -4.37 0.31 -0.73 -3.02 118.33 110.25 3kgk n VAL 56 Ca 0.07 -0.54 0.03 0.00 -0.01 0.00 0.00 64.34 63.88 3kgk n VAL 56 Cb 0.35 -1.01 0.11 0.00 -0.91 0.00 0.00 33.84 32.39 3kgk n VAL 56 CO 0.00 0.00 0.00 1.56 -1.32 0.00 0.00 176.83 177.07 3kgk h GLN 57 N 0.00 0.00 -5.67 5.55 4.20 -0.99 -3.42 115.11 114.78 3kgk h GLN 57 Ca -0.46 0.00 -0.60 0.00 0.06 0.00 0.00 58.65 57.65 3kgk h GLN 57 Cb 1.82 0.00 -0.10 0.00 0.30 0.00 0.00 27.48 29.50 3kgk h GLN 57 CO -0.04 0.51 0.33 1.21 -0.67 0.00 0.00 178.83 180.17 3kgk s ASN 58 N -6.47 6.68 0.17 1.46 3.84 -1.03 -4.96 114.94 114.63 3kgk s ASN 58 Ca 0.02 0.80 -0.14 0.00 0.21 0.00 0.00 52.86 53.76 3kgk s ASN 58 Cb 0.09 -2.39 0.07 0.00 -0.55 0.00 0.00 41.25 38.47 3kgk s ASN 58 CO 0.73 -0.48 1.83 -0.08 -2.79 0.00 0.00 177.10 176.31 3kgk h GLU 59 N 7.88 0.73 -0.50 0.43 4.57 -1.92 -1.59 114.58 124.18 3kgk h GLU 59 Ca -0.25 -0.05 -0.11 0.00 -1.18 0.00 0.00 59.36 57.77 3kgk h GLU 59 Cb 1.11 -0.16 -0.02 0.00 -0.16 0.00 0.00 28.75 29.52 3kgk h GLU 59 CO 0.84 0.50 -0.12 0.87 -1.18 0.00 0.00 179.01 179.91 3kgk h LYS 60 N 0.74 0.94 -0.27 1.92 1.57 -1.95 -1.95 116.57 117.57 3kgk h LYS 60 Ca 0.20 -0.34 -0.03 0.00 -1.87 0.00 0.00 60.65 58.61 3kgk h LYS 60 Cb -0.06 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.18 3kgk h LYS 60 CO -0.04 1.00 0.03 0.28 -0.57 0.00 0.00 179.45 180.15 3kgk h VAL 61 N 0.83 1.24 -0.57 0.50 2.07 -1.80 0.23 116.25 118.74 3kgk h VAL 61 Ca 0.13 -0.81 0.05 0.00 0.82 0.00 0.00 66.70 66.90 3kgk h VAL 61 Cb 0.66 1.25 -0.05 0.00 -1.52 0.00 0.00 31.29 31.63 3kgk h VAL 61 CO 0.05 0.26 0.30 0.50 0.02 0.00 0.00 177.57 178.69 3kgk h LYS 62 N 0.25 0.55 -0.74 1.57 3.64 -1.21 -0.57 116.57 120.06 3kgk h LYS 62 Ca 0.08 -0.03 -0.06 0.00 -1.27 0.00 0.00 60.65 59.37 3kgk h LYS 62 Cb 0.35 -0.12 -0.03 0.00 -0.41 0.00 0.00 32.23 32.01 3kgk h LYS 62 CO 0.01 0.36 0.24 0.00 -2.27 0.00 0.00 179.45 177.79 3kgk h ALA 63 N 1.31 1.02 -0.21 5.00 0.00 -1.15 -2.14 119.26 123.09 3kgk h ALA 63 Ca 0.26 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 3kgk h ALA 63 Cb 0.17 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 3kgk h ALA 63 CO -0.17 0.66 0.07 0.35 0.00 0.00 0.00 179.25 180.15 3kgk h PHE 64 N 1.10 0.33 -0.82 0.00 3.04 -0.42 -1.17 116.94 119.00 3kgk h PHE 64 Ca 0.24 -0.03 0.04 0.00 3.98 0.00 0.00 57.97 62.20 3kgk h PHE 64 Cb 0.30 -0.10 -0.05 0.00 2.56 0.00 0.00 35.95 38.66 3kgk h PHE 64 CO 0.02 0.40 0.52 0.82 -2.02 0.00 0.00 178.31 178.05 3kgk h ILE 65 N 0.16 1.10 -0.48 1.41 1.08 -0.99 0.13 117.51 119.91 3kgk h ILE 65 Ca 0.07 -0.34 -0.02 0.00 -0.39 0.00 0.00 64.86 64.18 3kgk h ILE 65 Cb 0.22 0.02 -0.02 0.00 -3.07 0.00 0.00 36.82 33.98 3kgk h ILE 65 CO -0.00 0.18 0.23 -0.08 -0.69 0.00 0.00 178.15 177.78 3kgk h GLU 66 N 0.99 0.69 0.05 2.37 4.81 -1.20 0.00 114.58 122.29 3kgk h GLU 66 Ca 0.34 -0.10 -0.11 0.00 -0.13 0.00 0.00 59.36 59.36 3kgk h GLU 66 Cb 0.06 -0.12 0.01 0.00 0.63 0.00 0.00 28.75 29.33 3kgk h GLU 66 CO -0.13 0.59 -0.45 0.00 -0.73 0.00 0.00 179.01 178.28 3kgk h ALA 67 N 1.07 -0.02 0.00 2.92 0.00 -0.79 -3.38 119.26 119.06 3kgk h ALA 67 Ca 0.16 -0.57 -0.17 0.00 0.00 0.00 0.00 54.91 54.33 3kgk h ALA 67 Cb 0.12 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 3kgk h ALA 67 CO -0.02 0.21 -1.70 0.45 0.00 0.00 0.00 179.25 178.19 3kgk n SER 68 N -4.35 0.53 0.00 0.00 2.88 0.40 -5.10 113.62 107.99 3kgk n SER 68 Ca -0.11 0.23 0.00 0.00 -1.33 0.00 0.00 58.87 57.66 3kgk n SER 68 Cb 0.64 0.68 0.00 0.00 -0.75 0.00 0.00 64.21 64.78 3kgk n SER 68 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 3kgk n GLY 69 N 1.43 -0.18 0.33 0.46 0.00 -0.01 -4.24 105.19 102.98 3kgk n GLY 69 Ca -0.13 -1.59 0.17 0.00 0.00 0.00 0.00 46.02 44.46 3kgk n GLY 69 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kgk h ALA 70 N 0.00 1.90 0.00 4.61 0.00 -1.89 -0.95 119.26 122.93 3kgk h ALA 70 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3kgk h ALA 70 Cb 0.00 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.81 3kgk h ALA 70 CO 0.00 -0.31 0.00 0.39 0.00 0.00 0.00 179.25 179.33 3kgk n GLU 71 N -3.94 0.13 0.00 0.00 4.71 -1.26 -2.08 120.64 118.20 3kgk n GLU 71 Ca 0.02 0.52 0.13 0.00 -0.01 0.00 0.00 57.16 57.82 3kgk n GLU 71 Cb 0.33 -1.84 0.51 0.00 -1.01 0.00 0.00 31.44 29.44 3kgk n GLU 71 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 3kgk n GLY 72 N -0.78 -1.34 3.73 0.62 0.00 -0.36 -4.89 105.19 102.17 3kgk n GLY 72 Ca 0.00 -0.20 -0.32 0.00 0.00 0.00 0.00 46.02 45.51 3kgk n GLY 72 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kgk s LEU 73 N -2.91 3.04 0.60 0.99 1.43 -0.89 -2.47 118.68 118.47 3kgk s LEU 73 Ca 0.16 2.03 -0.15 0.00 -1.03 0.00 0.00 54.13 55.14 3kgk s LEU 73 Cb 0.19 -4.55 -0.04 0.00 0.03 0.00 0.00 46.19 41.82 3kgk s LEU 73 CO 0.57 -2.39 1.04 -2.16 0.23 0.00 0.00 176.35 173.64 3kgk s PRO 74 N -4.61 3.41 -0.12 1.29 0.04 -1.26 -4.44 135.00 129.31 3kgk s PRO 74 Ca 0.65 1.07 0.02 0.00 0.04 0.00 0.00 61.00 62.78 3kgk s PRO 74 Cb -0.21 -2.05 -0.00 0.00 0.04 0.00 0.00 34.50 32.28 3kgk s PRO 74 CO 0.54 -0.73 -0.19 -1.17 0.04 0.00 0.00 177.00 175.49 3kgk s LEU 75 N -4.65 2.33 -0.16 -3.56 2.96 -0.66 -0.68 118.68 114.27 3kgk s LEU 75 Ca 0.61 -0.48 0.00 0.00 -0.22 0.00 0.00 54.13 54.04 3kgk s LEU 75 Cb -0.14 -1.49 0.00 0.00 0.50 0.00 0.00 46.19 45.06 3kgk s LEU 75 CO 0.40 0.14 -0.16 -0.76 -1.32 0.00 0.00 176.35 174.66 3kgk s LEU 76 N 0.46 2.43 -0.14 -0.68 1.02 -0.49 -0.76 118.68 120.53 3kgk s LEU 76 Ca -0.13 -0.50 0.01 0.00 0.02 0.00 0.00 54.13 53.53 3kgk s LEU 76 Cb -0.17 -1.55 -0.00 0.00 0.02 0.00 0.00 46.19 44.49 3kgk s LEU 76 CO 0.06 0.07 -0.17 -0.76 0.02 0.00 0.00 176.35 175.57 3kgk s LEU 77 N 0.89 2.41 -0.31 1.79 1.43 -0.22 -1.07 118.68 123.60 3kgk s LEU 77 Ca -0.04 -0.47 -0.06 0.00 -1.03 0.00 0.00 54.13 52.53 3kgk s LEU 77 Cb -0.15 -1.53 0.03 0.00 0.03 0.00 0.00 46.19 44.56 3kgk s LEU 77 CO -0.02 0.11 0.07 -0.22 0.23 0.00 0.00 176.35 176.52 3kgk s LEU 78 N 0.64 3.96 -1.53 1.79 2.96 0.46 -0.42 118.68 126.53 3kgk s LEU 78 Ca -0.09 -0.95 -0.10 0.00 -0.22 0.00 0.00 54.13 52.76 3kgk s LEU 78 Cb -0.16 -1.83 0.08 0.00 0.50 0.00 0.00 46.19 44.78 3kgk s LEU 78 CO 0.03 -0.24 0.75 0.47 -1.32 0.00 0.00 176.35 176.03 3kgk n ASP 79 N 4.80 -2.81 0.00 3.68 8.00 -0.09 -1.54 116.55 128.58 3kgk n ASP 79 Ca -0.14 -0.91 0.00 0.00 0.71 0.00 0.00 54.79 54.45 3kgk n ASP 79 Cb 0.46 -3.35 0.00 0.00 -0.02 0.00 0.00 41.12 38.21 3kgk n ASP 79 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3kgk n GLY 80 N -1.66 1.32 3.60 0.44 0.00 -1.26 -5.02 105.19 102.60 3kgk n GLY 80 Ca -0.07 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.60 3kgk n GLY 80 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kgk s GLU 81 N -0.08 3.58 0.19 1.61 0.41 -0.59 -5.00 118.70 118.82 3kgk s GLU 81 Ca 0.00 -0.43 -0.32 0.00 -0.41 0.00 0.00 54.97 53.81 3kgk s GLU 81 Cb 0.00 -2.98 -0.11 0.00 -1.78 0.00 0.00 34.13 29.26 3kgk s GLU 81 CO 0.00 0.38 1.70 0.99 -0.49 0.00 0.00 175.26 177.85 3kgk s THR 82 N 0.01 2.23 0.00 3.63 2.01 -1.26 -0.40 115.64 121.86 3kgk s THR 82 Ca 0.03 0.12 0.00 0.00 0.31 0.00 0.00 61.69 62.15 3kgk s THR 82 Cb -0.13 -3.08 0.00 0.00 0.01 0.00 0.00 72.50 69.31 3kgk s THR 82 CO 0.02 0.01 0.00 1.33 -0.69 0.00 0.00 174.62 175.29 3kgk n VAL 83 N 4.10 0.00 -3.59 3.82 0.24 -0.24 -4.89 118.33 117.78 3kgk n VAL 83 Ca 0.16 -0.23 -0.12 0.00 -2.04 0.00 0.00 64.34 62.10 3kgk n VAL 83 Cb 0.36 0.73 -0.06 0.00 -1.47 0.00 0.00 33.84 33.40 3kgk n VAL 83 CO 0.00 0.00 0.00 -0.32 -2.14 0.00 0.00 176.83 174.37 3kgk s MET 84 N -1.45 0.71 -0.20 7.34 1.75 -1.22 -5.03 119.30 121.19 3kgk s MET 84 Ca 0.00 0.40 -0.10 0.00 -1.25 0.00 0.00 55.69 54.74 3kgk s MET 84 Cb 0.00 0.34 0.07 0.00 2.84 0.00 0.00 34.83 38.08 3kgk s MET 84 CO 0.00 -0.18 0.48 0.00 -0.65 0.00 0.00 175.02 174.67 3kgk s ALA 85 N -0.59 -1.28 0.00 4.11 0.00 -1.26 -1.39 121.76 121.35 3kgk s ALA 85 Ca -0.02 1.73 0.00 0.00 0.00 0.00 0.00 51.96 53.67 3kgk s ALA 85 Cb -0.02 -1.16 0.00 0.00 0.00 0.00 0.00 23.12 21.94 3kgk s ALA 85 CO 0.01 -0.44 0.00 0.41 0.00 0.00 0.00 175.76 175.75 3kgk n GLY 86 N 4.60 0.40 3.80 0.00 0.00 0.15 -4.98 105.19 109.17 3kgk n GLY 86 Ca -0.19 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.76 3kgk n GLY 86 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3kgk s ARG 87 N -0.89 1.72 0.18 1.61 1.70 -1.26 -4.69 118.95 117.32 3kgk s ARG 87 Ca 0.00 -0.93 -0.06 0.00 -0.47 0.00 0.00 55.73 54.27 3kgk s ARG 87 Cb 0.00 0.60 -0.06 0.00 -0.57 0.00 0.00 34.95 34.92 3kgk s ARG 87 CO 0.00 -0.79 0.44 0.71 -1.08 0.00 0.00 175.30 174.59 3kgk s TYR 88 N -3.90 3.46 0.36 5.89 2.02 -1.26 -4.71 117.35 119.21 3kgk s TYR 88 Ca 0.10 0.65 -0.25 0.00 -0.37 0.00 0.00 57.07 57.20 3kgk s TYR 88 Cb -0.05 -2.08 -0.10 0.00 -0.40 0.00 0.00 41.96 39.33 3kgk s TYR 88 CO 0.05 0.36 0.97 -1.25 -1.57 0.00 0.00 175.55 174.11 3kgk s PRO 89 N -2.81 4.42 0.77 -1.71 0.04 -1.26 -5.06 135.00 129.38 3kgk s PRO 89 Ca 0.43 1.35 -0.11 0.00 0.04 0.00 0.00 61.00 62.71 3kgk s PRO 89 Cb -0.12 -2.63 0.05 0.00 0.04 0.00 0.00 34.50 31.84 3kgk s PRO 89 CO 0.24 0.12 1.08 0.15 0.04 0.00 0.00 177.00 178.63 3kgk s LYS 90 N -2.35 2.33 0.32 4.56 -0.14 -1.26 -4.86 119.74 118.34 3kgk s LYS 90 Ca 0.54 1.06 0.03 0.00 -1.36 0.00 0.00 55.97 56.24 3kgk s LYS 90 Cb -0.18 -1.91 0.61 0.00 -1.68 0.00 0.00 37.83 34.66 3kgk s LYS 90 CO 0.23 -1.56 1.91 -0.09 -0.76 0.00 0.00 175.35 175.09 3kgk h ARG 91 N -1.06 0.90 0.00 1.68 2.43 -1.95 -0.81 114.38 115.57 3kgk h ARG 91 Ca -0.44 -0.05 -0.07 0.00 -0.81 0.00 0.00 59.98 58.60 3kgk h ARG 91 Cb 1.23 -0.20 -0.01 0.00 -0.42 0.00 0.00 29.97 30.57 3kgk h ARG 91 CO 0.53 0.60 -0.34 0.00 -1.51 0.00 0.00 179.97 179.25 3kgk h ALA 92 N 1.54 1.39 -0.19 2.80 0.00 -1.98 -0.61 119.26 122.21 3kgk h ALA 92 Ca 0.38 -0.31 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 3kgk h ALA 92 Cb 0.27 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.01 3kgk h ALA 92 CO -0.15 0.43 -0.27 0.93 0.00 0.00 0.00 179.25 180.19 3kgk h GLU 93 N 0.00 0.52 -0.58 0.00 5.08 -1.53 -1.49 114.58 116.57 3kgk h GLU 93 Ca -0.00 -0.30 0.05 0.00 -1.00 0.00 0.00 59.36 58.11 3kgk h GLU 93 Cb 0.62 0.03 -0.05 0.00 0.50 0.00 0.00 28.75 29.85 3kgk h GLU 93 CO 0.04 0.90 0.31 -0.07 -1.00 0.00 0.00 179.01 179.19 3kgk h LEU 94 N 0.18 0.44 -0.84 1.33 3.38 -1.10 -1.64 115.31 117.05 3kgk h LEU 94 Ca 0.02 0.03 0.04 0.00 0.09 0.00 0.00 57.88 58.06 3kgk h LEU 94 Cb 0.84 -0.05 -0.05 0.00 0.09 0.00 0.00 40.66 41.49 3kgk h LEU 94 CO 0.06 0.29 0.54 0.00 0.09 0.00 0.00 178.44 179.43 3kgk h ALA 95 N 1.31 1.12 -0.19 1.53 0.00 -0.98 -2.22 119.26 119.82 3kgk h ALA 95 Ca 0.26 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 3kgk h ALA 95 Cb 0.17 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 3kgk h ALA 95 CO -0.17 0.36 0.07 -0.09 0.00 0.00 0.00 179.25 179.41 3kgk h ARG 96 N 1.04 0.30 -0.93 0.00 2.43 -0.72 -0.04 114.38 116.45 3kgk h ARG 96 Ca 0.34 -0.06 0.08 0.00 -0.81 0.00 0.00 59.98 59.53 3kgk h ARG 96 Cb 0.03 -0.04 -0.07 0.00 -0.42 0.00 0.00 29.97 29.47 3kgk h ARG 96 CO -0.12 0.39 0.60 -1.49 -1.51 0.00 0.00 179.97 177.84 3kgk h TRP 97 N 0.14 1.05 -0.01 2.20 6.55 -0.99 -2.51 115.95 122.37 3kgk h TRP 97 Ca 0.06 0.03 0.00 0.00 0.95 0.00 0.00 58.89 59.93 3kgk h TRP 97 Cb 0.21 -0.34 0.00 0.00 -0.86 0.00 0.00 29.16 28.17 3kgk h TRP 97 CO -0.00 0.51 -0.30 1.19 -1.05 0.00 0.00 178.44 178.78 3kgk n PHE 98 N -4.52 0.00 -3.04 0.49 3.72 -0.86 -4.96 117.46 108.28 3kgk n PHE 98 Ca 0.15 0.00 -0.19 0.00 -0.05 0.00 0.00 57.45 57.37 3kgk n PHE 98 Cb 0.26 -0.05 0.04 0.00 -0.94 0.00 0.00 39.48 38.79 3kgk n PHE 98 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3kgk n GLY 99 N 1.36 -0.29 3.71 1.37 0.00 -0.18 -5.01 105.19 106.16 3kgk n GLY 99 Ca 0.12 -0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.77 3kgk n GLY 99 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kgk s ILE 100 N -3.13 5.32 0.35 -0.61 -1.09 -0.34 -5.04 121.20 116.67 3kgk s ILE 100 Ca 0.32 0.45 -0.28 0.00 -2.23 0.00 0.00 60.65 58.91 3kgk s ILE 100 Cb -0.14 -3.60 -0.12 0.00 -1.58 0.00 0.00 42.46 37.02 3kgk s ILE 100 CO 0.40 0.37 1.37 -2.65 -1.23 0.00 0.00 174.94 173.20 3kgk n PRO 101 N 3.80 2.35 -0.34 2.79 -0.02 -1.26 -4.64 135.00 137.67 3kgk n PRO 101 Ca -0.13 0.82 0.09 0.00 -2.02 0.00 0.00 63.50 62.27 3kgk n PRO 101 Cb 0.52 -2.47 0.27 0.00 -0.02 0.00 0.00 33.50 31.80 3kgk n PRO 101 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 3kgk h LEU 102 N 2.75 0.76 0.00 2.45 3.38 -1.95 -1.52 115.31 121.18 3kgk h LEU 102 Ca -0.48 0.08 0.00 0.00 0.09 0.00 0.00 57.88 57.57 3kgk h LEU 102 Cb 1.27 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.96 3kgk h LEU 102 CO 0.63 0.33 0.00 -0.90 0.09 0.00 0.00 178.44 178.59 3kgk n ASP 103 N -4.75 0.00 -0.16 -0.43 5.75 -1.19 -1.73 116.55 114.05 3kgk n ASP 103 Ca 0.20 -0.08 0.10 0.00 -0.01 0.00 0.00 54.79 55.01 3kgk n ASP 103 Cb 0.46 -0.20 -0.06 0.00 -1.03 0.00 0.00 41.12 40.29 3kgk n ASP 103 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3kgk n LYS 104 N -1.20 0.39 -1.06 0.11 5.02 -0.57 -4.33 118.16 116.52 3kgk n LYS 104 Ca 0.08 -0.32 0.03 0.00 -2.02 0.00 0.00 58.31 56.09 3kgk n LYS 104 Cb 0.10 -1.49 0.13 0.00 -0.02 0.00 0.00 35.03 33.75 3kgk n LYS 104 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3kgk n VAL 105 N -1.03 1.53 -1.56 -0.18 0.24 -0.76 -4.75 118.33 111.82 3kgk n VAL 105 Ca 0.06 -2.62 -0.09 0.00 -2.04 0.00 0.00 64.34 59.65 3kgk n VAL 105 Cb 0.37 0.13 -0.03 0.00 -1.47 0.00 0.00 33.84 32.85 3kgk n VAL 105 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3kgk n GLY 106 N -0.58 0.73 3.42 7.63 0.00 -1.18 -4.96 105.19 110.25 3kgk n GLY 106 Ca 0.16 -0.59 -0.28 0.00 0.00 0.00 0.00 46.02 45.31 3kgk n GLY 106 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kgk s LEU 107 N -2.24 2.44 0.08 0.99 1.43 -0.70 -5.04 118.68 115.64 3kgk s LEU 107 Ca 0.00 -0.74 0.07 0.00 -1.03 0.00 0.00 54.13 52.43 3kgk s LEU 107 Cb 0.00 -1.28 -0.03 0.00 0.03 0.00 0.00 46.19 44.91 3kgk s LEU 107 CO 0.00 0.16 -0.19 0.00 0.23 0.00 0.00 176.35 176.55 3kgk s ALA 108 N -1.27 1.61 -2.00 4.21 0.00 -1.26 -3.15 121.76 119.89 3kgk s ALA 108 Ca 0.17 -1.14 0.14 0.00 0.00 0.00 0.00 51.96 51.14 3kgk s ALA 108 Cb -0.09 -0.22 0.86 0.00 0.00 0.00 0.00 23.12 23.67 3kgk s ALA 108 CO 0.08 0.31 1.28 -0.35 0.00 0.00 0.00 175.76 177.08