#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 2.55 0.10 2.12 1.02 -1.26 -4.99 119.74 119.28 3kgk s LYS 2 Ca 0.00 1.32 0.04 0.00 0.02 0.00 0.00 55.97 57.34 3kgk s LYS 2 Cb 0.00 -1.92 -0.04 0.00 -0.52 0.00 0.00 37.83 35.35 3kgk s LYS 2 CO 0.00 -1.43 0.07 0.95 -0.92 0.00 0.00 175.35 174.02 3kgk s THR 3 N -2.55 4.40 -0.09 2.17 -4.23 -1.26 -4.55 115.64 109.53 3kgk s THR 3 Ca 0.65 -0.88 0.04 0.00 -1.18 0.00 0.00 61.69 60.31 3kgk s THR 3 Cb -0.19 -3.14 -0.01 0.00 1.34 0.00 0.00 72.50 70.50 3kgk s THR 3 CO 0.47 0.08 -0.20 -0.22 -0.54 0.00 0.00 174.62 174.21 3kgk s LEU 4 N -2.51 2.31 -0.10 4.79 2.96 -0.47 -0.97 118.68 124.70 3kgk s LEU 4 Ca 0.29 -0.45 0.03 0.00 -0.22 0.00 0.00 54.13 53.78 3kgk s LEU 4 Cb -0.12 -1.47 -0.01 0.00 0.50 0.00 0.00 46.19 45.10 3kgk s LEU 4 CO 0.21 0.21 -0.21 -0.04 -1.32 0.00 0.00 176.35 175.20 3kgk s MET 5 N 0.07 3.08 -0.17 1.98 -1.94 -0.02 -1.53 119.30 120.77 3kgk s MET 5 Ca -0.09 -0.83 0.01 0.00 -1.71 0.00 0.00 55.69 53.07 3kgk s MET 5 Cb -0.15 -2.38 0.01 0.00 2.01 0.00 0.00 34.83 34.32 3kgk s MET 5 CO 0.06 0.22 -0.18 0.08 -0.01 0.00 0.00 175.02 175.19 3kgk s VAL 6 N 0.27 2.32 -0.41 -6.03 1.01 -0.15 -0.89 120.40 116.51 3kgk s VAL 6 Ca -0.15 -0.87 -0.10 0.00 0.00 0.00 0.00 61.98 60.87 3kgk s VAL 6 Cb -0.17 -1.98 0.07 0.00 0.00 0.00 0.00 36.38 34.30 3kgk s VAL 6 CO 0.07 0.52 0.25 -0.36 0.00 0.00 0.00 175.10 175.59 3kgk s PHE 7 N 1.13 3.31 0.21 5.22 0.40 0.10 -0.90 117.98 127.46 3kgk s PHE 7 Ca 0.01 -1.38 -0.07 0.00 -0.60 0.00 0.00 56.93 54.88 3kgk s PHE 7 Cb -0.14 -2.85 -0.06 0.00 0.51 0.00 0.00 43.02 40.47 3kgk s PHE 7 CO -0.07 -0.81 0.49 -0.51 0.70 0.00 0.00 175.22 175.02 3kgk s ASP 8 N 2.03 6.56 0.83 1.36 1.01 0.67 -1.57 116.67 127.56 3kgk s ASP 8 Ca 0.03 0.78 -0.12 0.00 0.71 0.00 0.00 52.55 53.95 3kgk s ASP 8 Cb -0.22 -2.17 0.10 0.00 1.01 0.00 0.00 42.92 41.64 3kgk s ASP 8 CO 0.03 -0.04 1.18 -2.16 0.21 0.00 0.00 175.17 174.39 3kgk s PRO 9 N -2.84 1.52 0.00 8.23 0.04 -1.26 -3.90 135.00 136.79 3kgk s PRO 9 Ca 0.45 1.65 0.00 0.00 0.04 0.00 0.00 61.00 63.14 3kgk s PRO 9 Cb -0.11 -1.77 0.00 0.00 0.04 0.00 0.00 34.50 32.65 3kgk s PRO 9 CO 0.23 -2.28 0.04 0.00 0.04 0.00 0.00 177.00 175.04 3kgk n ALA 10 N -3.56 1.19 -0.37 8.56 0.00 -1.26 -4.63 120.51 120.44 3kgk n ALA 10 Ca 0.13 0.00 0.28 0.00 0.00 0.00 0.00 53.44 53.85 3kgk n ALA 10 Cb 0.51 -1.00 0.57 0.00 0.00 0.00 0.00 19.45 19.53 3kgk n ALA 10 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 3kgk h GLN 24 N 0.76 0.26 -0.76 0.00 5.75 -2.05 -3.49 115.11 115.58 3kgk h GLN 24 Ca 0.00 -0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.48 3kgk h GLN 24 Cb 0.03 -0.06 -0.04 0.00 1.07 0.00 0.00 27.48 28.48 3kgk h GLN 24 CO 0.00 0.17 0.44 0.00 -2.65 0.00 0.00 178.83 176.79 3kgk h ALA 25 N 1.61 0.97 -0.63 3.38 0.00 -2.02 -0.48 119.26 122.09 3kgk h ALA 25 Ca 0.68 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 55.46 3kgk h ALA 25 Cb 1.92 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 19.37 3kgk h ALA 25 CO -0.34 0.46 0.30 -0.07 0.00 0.00 0.00 179.25 179.59 3kgk h LEU 26 N 1.04 0.83 0.12 0.00 3.38 -2.00 -0.76 115.31 117.92 3kgk h LEU 26 Ca 0.27 -0.14 -0.01 0.00 0.09 0.00 0.00 57.88 58.10 3kgk h LEU 26 Cb -0.00 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.53 3kgk h LEU 26 CO -0.05 0.74 -0.06 0.58 0.09 0.00 0.00 178.44 179.75 3kgk h VAL 27 N 0.87 0.96 -0.83 1.22 2.07 -1.91 -0.74 116.25 117.89 3kgk h VAL 27 Ca 0.22 -0.28 0.04 0.00 0.82 0.00 0.00 66.70 67.50 3kgk h VAL 27 Cb 0.13 1.13 -0.05 0.00 -1.52 0.00 0.00 31.29 30.98 3kgk h VAL 27 CO -0.03 0.07 0.53 0.44 0.02 0.00 0.00 177.57 178.60 3kgk h ASP 28 N -0.28 0.86 -0.46 0.57 3.32 -1.07 -2.17 116.42 117.18 3kgk h ASP 28 Ca -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.01 3kgk h ASP 28 Cb 0.23 -0.18 -0.02 0.00 0.22 0.00 0.00 39.33 39.58 3kgk h ASP 28 CO 0.03 0.58 0.17 0.15 -1.72 0.00 0.00 179.24 178.45 3kgk h PHE 29 N 1.01 0.71 -0.71 4.55 3.04 -0.91 -1.32 116.94 123.32 3kgk h PHE 29 Ca 0.34 -0.06 0.08 0.00 3.98 0.00 0.00 57.97 62.31 3kgk h PHE 29 Cb 0.05 -0.21 -0.06 0.00 2.56 0.00 0.00 35.95 38.29 3kgk h PHE 29 CO -0.03 0.62 0.38 1.03 -2.02 0.00 0.00 178.31 178.29 3kgk h SER 30 N 0.60 0.53 -0.67 0.41 0.87 -0.78 0.18 113.55 114.71 3kgk h SER 30 Ca 0.15 0.04 0.00 0.00 -1.23 0.00 0.00 61.79 60.76 3kgk h SER 30 Cb 0.22 -0.06 -0.03 0.00 -0.44 0.00 0.00 62.40 62.09 3kgk h SER 30 CO -0.01 0.33 0.43 0.74 -0.53 0.00 0.00 176.83 177.78 3kgk h THR 31 N 0.67 1.18 -0.36 2.23 2.02 -1.08 -2.01 112.91 115.56 3kgk h THR 31 Ca 0.33 -0.36 -0.12 0.00 0.77 0.00 0.00 66.41 67.04 3kgk h THR 31 Cb 0.28 0.22 -0.01 0.00 -1.74 0.00 0.00 68.15 66.90 3kgk h THR 31 CO -0.22 0.18 -0.24 0.44 0.37 0.00 0.00 175.52 176.04 3kgk h ASP 32 N 0.90 0.74 -0.51 4.18 3.32 -0.43 -1.75 116.42 122.87 3kgk h ASP 32 Ca 0.24 -0.27 0.01 0.00 0.02 0.00 0.00 57.03 57.03 3kgk h ASP 32 Cb -0.07 -0.20 -0.03 0.00 0.22 0.00 0.00 39.33 39.25 3kgk h ASP 32 CO -0.05 0.96 0.34 0.58 -1.72 0.00 0.00 179.24 179.35 3kgk h VAL 33 N 0.63 1.12 -0.73 -1.35 2.07 -0.41 -1.47 116.25 116.11 3kgk h VAL 33 Ca 0.09 -0.23 -0.03 0.00 0.82 0.00 0.00 66.70 67.34 3kgk h VAL 33 Cb 0.75 0.38 -0.03 0.00 -1.52 0.00 0.00 31.29 30.86 3kgk h VAL 33 CO 0.06 0.12 0.35 1.56 0.02 0.00 0.00 177.57 179.68 3kgk h GLN 34 N 0.68 1.06 -0.14 1.57 1.08 -1.04 0.70 115.11 119.03 3kgk h GLN 34 Ca 0.19 -0.16 0.03 0.00 -1.45 0.00 0.00 58.65 57.26 3kgk h GLN 34 Cb -0.07 -0.19 -0.03 0.00 -0.05 0.00 0.00 27.48 27.15 3kgk h GLN 34 CO -0.05 0.83 -0.04 2.35 -0.95 0.00 0.00 178.83 180.98 3kgk h TRP 35 N 1.03 -0.08 -0.66 2.96 7.01 -1.09 -1.16 115.95 123.96 3kgk h TRP 35 Ca 0.25 0.01 -0.03 0.00 2.11 0.00 0.00 58.89 61.23 3kgk h TRP 35 Cb 0.12 0.06 -0.03 0.00 -2.10 0.00 0.00 29.16 27.21 3kgk h TRP 35 CO 0.01 -0.06 0.29 -0.07 -2.79 0.00 0.00 178.44 175.82 3kgk h LEU 36 N -0.00 0.88 -0.79 0.65 3.38 -0.84 -2.37 115.31 116.22 3kgk h LEU 36 Ca 0.07 -0.15 0.02 0.00 0.09 0.00 0.00 57.88 57.91 3kgk h LEU 36 Cb 0.11 -0.23 -0.04 0.00 0.09 0.00 0.00 40.66 40.59 3kgk h LEU 36 CO -0.15 0.79 0.52 0.11 0.09 0.00 0.00 178.44 179.79 3kgk h LYS 37 N 0.92 0.99 0.00 1.13 1.57 -0.62 -1.53 116.57 119.02 3kgk h LYS 37 Ca 0.22 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.90 3kgk h LYS 37 Cb 0.16 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.24 3kgk h LYS 37 CO -0.02 0.66 -0.19 1.96 -0.57 0.00 0.00 179.45 181.28 3kgk h GLN 38 N 1.02 0.00 0.00 3.15 4.20 -0.92 -1.64 115.11 120.92 3kgk h GLN 38 Ca 0.31 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.02 3kgk h GLN 38 Cb -0.04 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.74 3kgk h GLN 38 CO -0.09 0.19 0.00 0.43 -0.67 0.00 0.00 178.83 178.69 3kgk n SER 39 N -4.07 0.49 0.00 1.46 7.64 -0.69 -4.94 113.62 113.51 3kgk n SER 39 Ca -0.02 0.55 0.00 0.00 1.01 0.00 0.00 58.87 60.41 3kgk n SER 39 Cb 0.27 -0.68 0.00 0.00 -1.01 0.00 0.00 64.21 62.78 3kgk n SER 39 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3kgk n GLY 40 N 1.27 1.00 3.74 0.23 0.00 -0.62 -5.09 105.19 105.73 3kgk n GLY 40 Ca 0.06 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.67 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 4.02 -0.32 1.61 1.01 -0.66 -5.00 120.40 119.06 3kgk s VAL 41 Ca 0.00 1.86 -0.25 0.00 0.00 0.00 0.00 61.98 63.59 3kgk s VAL 41 Cb 0.00 -4.19 0.01 0.00 0.00 0.00 0.00 36.38 32.20 3kgk s VAL 41 CO 0.00 0.37 0.85 -1.58 0.00 0.00 0.00 175.10 174.75 3kgk s GLN 42 N -0.73 3.95 -0.07 2.72 0.74 -1.26 -4.32 119.66 120.70 3kgk s GLN 42 Ca 0.45 0.65 0.01 0.00 0.05 0.00 0.00 55.36 56.53 3kgk s GLN 42 Cb -0.27 -3.74 0.02 0.00 1.10 0.00 0.00 33.01 30.11 3kgk s GLN 42 CO 0.34 -0.76 -0.09 0.42 -0.55 0.00 0.00 175.29 174.65 3kgk s ILE 43 N 3.14 0.92 -0.05 -2.34 1.01 -1.26 -1.37 121.20 121.26 3kgk s ILE 43 Ca 0.35 -0.33 0.06 0.00 0.00 0.00 0.00 60.65 60.73 3kgk s ILE 43 Cb -0.13 -0.88 -0.01 0.00 0.01 0.00 0.00 42.46 41.44 3kgk s ILE 43 CO 0.14 0.31 -0.23 -1.61 0.00 0.00 0.00 174.94 173.55 3kgk s GLU 44 N 0.91 2.25 0.06 2.79 2.02 -0.58 -5.01 118.70 121.14 3kgk s GLU 44 Ca -0.10 -0.83 0.08 0.00 0.02 0.00 0.00 54.97 54.13 3kgk s GLU 44 Cb -0.15 -1.97 -0.03 0.00 0.10 0.00 0.00 34.13 32.08 3kgk s GLU 44 CO 0.01 0.38 -0.20 1.03 0.02 0.00 0.00 175.26 176.50 3kgk s ARG 45 N -0.22 1.93 -0.01 1.61 0.52 -1.26 -0.97 118.95 120.55 3kgk s ARG 45 Ca -0.01 -1.06 0.01 0.00 -0.52 0.00 0.00 55.73 54.15 3kgk s ARG 45 Cb -0.12 -2.12 0.00 0.00 0.52 0.00 0.00 34.95 33.24 3kgk s ARG 45 CO 0.02 0.52 -0.02 -0.06 0.02 0.00 0.00 175.30 175.78 3kgk s PHE 46 N -0.94 0.23 0.17 -0.53 0.08 -0.07 -4.96 117.98 111.95 3kgk s PHE 46 Ca 0.14 -0.03 0.03 0.00 0.12 0.00 0.00 56.93 57.20 3kgk s PHE 46 Cb -0.10 -0.19 -0.05 0.00 -0.57 0.00 0.00 43.02 42.11 3kgk s PHE 46 CO 0.05 -0.03 -0.05 0.54 -0.10 0.00 0.00 175.22 175.64 3kgk s ASN 47 N 0.18 1.57 0.51 1.36 4.22 -1.26 -0.24 114.94 121.28 3kgk s ASN 47 Ca -0.01 -1.10 0.32 0.00 -2.14 0.00 0.00 52.86 49.92 3kgk s ASN 47 Cb -0.04 0.04 1.24 0.00 1.28 0.00 0.00 41.25 43.78 3kgk s ASN 47 CO -0.00 -0.45 1.93 -0.07 -2.04 0.00 0.00 177.10 176.46 3kgk h LEU 48 N 2.71 0.00 0.05 3.54 3.38 -1.82 0.21 115.31 123.38 3kgk h LEU 48 Ca -0.37 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 57.36 3kgk h LEU 48 Cb 1.20 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.93 3kgk h LEU 48 CO 0.64 0.00 -1.17 0.00 0.09 0.00 0.00 178.44 178.00 3kgk h ALA 49 N 2.03 0.29 0.00 1.53 0.00 -1.92 -3.36 119.26 117.84 3kgk h ALA 49 Ca 0.00 -0.95 -0.05 0.00 0.00 0.00 0.00 54.91 53.91 3kgk h ALA 49 Cb 0.54 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 3kgk h ALA 49 CO 0.00 1.18 -1.17 1.04 0.00 0.00 0.00 179.25 180.30 3kgk n GLN 50 N -3.40 1.58 -2.52 0.00 6.02 -1.14 -4.82 117.38 113.11 3kgk n GLN 50 Ca -0.05 0.01 -0.21 0.00 -0.01 0.00 0.00 57.00 56.74 3kgk n GLN 50 Cb 0.98 -1.06 0.01 0.00 1.02 0.00 0.00 30.24 31.19 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 -2.38 2.76 0.25 -1.09 3.00 0.73 -4.94 117.38 115.71 3kgk n GLN 51 Ca -0.05 -4.12 0.12 0.00 -0.01 0.00 0.00 57.00 52.93 3kgk n GLN 51 Cb 0.57 -1.96 0.61 0.00 0.00 0.00 0.00 30.24 29.46 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 2.68 0.00 0.00 -1.09 0.13 -1.69 -2.39 132.00 129.64 3kgk h PRO 52 Ca 0.18 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.30 3kgk h PRO 52 Cb 1.02 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.15 3kgk h PRO 52 CO 0.74 0.17 -0.04 0.52 -0.23 0.00 0.00 178.00 179.16 3kgk h MET 53 N 0.00 0.00 0.00 0.86 2.86 -1.92 -1.78 114.93 114.96 3kgk h MET 53 Ca -0.00 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.63 3kgk h MET 53 Cb 0.52 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.18 3kgk h MET 53 CO 0.02 0.04 -0.05 0.77 1.06 0.00 0.00 176.91 178.75 3kgk h SER 54 N 0.00 0.00 1.29 1.22 0.02 -1.82 -1.79 113.55 112.48 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 0.63 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.17 3kgk h SER 54 CO 0.00 0.05 0.00 0.49 -1.14 0.00 0.00 176.83 176.23 3kgk n PHE 55 N -4.03 0.80 -0.04 3.45 3.01 -0.67 -2.37 117.46 117.62 3kgk n PHE 55 Ca -0.03 0.25 0.01 0.00 1.01 0.00 0.00 57.45 58.69 3kgk n PHE 55 Cb 0.13 -0.90 -0.11 0.00 -0.01 0.00 0.00 39.48 38.59 3kgk n PHE 55 CO 0.00 0.00 0.00 1.33 1.01 0.00 0.00 176.76 179.10 3kgk n VAL 56 N -2.17 0.44 0.09 -4.37 0.24 -1.00 -2.74 118.33 108.82 3kgk n VAL 56 Ca 0.05 -0.46 -0.07 0.00 -2.04 0.00 0.00 64.34 61.82 3kgk n VAL 56 Cb 0.38 -0.20 -0.00 0.00 -1.47 0.00 0.00 33.84 32.55 3kgk n VAL 56 CO 0.00 0.00 0.00 1.56 -2.14 0.00 0.00 176.83 176.25 3kgk h GLN 57 N 0.00 0.11 -5.74 7.34 4.20 -1.34 -3.42 115.11 116.26 3kgk h GLN 57 Ca -0.17 -0.12 -0.61 0.00 0.06 0.00 0.00 58.65 57.81 3kgk h GLN 57 Cb 1.22 0.04 -0.11 0.00 0.30 0.00 0.00 27.48 28.93 3kgk h GLN 57 CO 0.01 0.90 0.36 1.21 -0.67 0.00 0.00 178.83 180.65 3kgk s ASN 58 N -6.86 6.63 0.33 1.46 3.84 -1.00 -4.95 114.94 114.39 3kgk s ASN 58 Ca -0.02 0.62 0.08 0.00 0.21 0.00 0.00 52.86 53.75 3kgk s ASN 58 Cb 0.11 -2.40 0.60 0.00 -0.55 0.00 0.00 41.25 39.01 3kgk s ASN 58 CO 0.81 -0.60 1.79 -0.33 -2.79 0.00 0.00 177.10 175.98 3kgk h GLU 59 N 8.15 0.20 -0.49 0.43 4.39 -1.91 -1.26 114.58 124.08 3kgk h GLU 59 Ca -0.25 -0.07 -0.13 0.00 0.34 0.00 0.00 59.36 59.25 3kgk h GLU 59 Cb 1.10 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.72 3kgk h GLU 59 CO 0.87 0.50 -0.19 0.87 -1.16 0.00 0.00 179.01 179.91 3kgk h LYS 60 N 0.17 0.99 -0.38 2.33 1.57 -1.96 -1.42 116.57 117.89 3kgk h LYS 60 Ca 0.02 -0.41 -0.07 0.00 -1.87 0.00 0.00 60.65 58.32 3kgk h LYS 60 Cb 0.66 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.92 3kgk h LYS 60 CO 0.05 1.09 -0.02 0.28 -0.57 0.00 0.00 179.45 180.28 3kgk h VAL 61 N 0.85 1.26 -0.49 0.50 2.07 -1.77 -1.08 116.25 117.58 3kgk h VAL 61 Ca 0.11 -1.04 0.04 0.00 0.82 0.00 0.00 66.70 66.64 3kgk h VAL 61 Cb 0.77 1.19 -0.04 0.00 -1.52 0.00 0.00 31.29 31.68 3kgk h VAL 61 CO 0.06 0.35 0.25 0.50 0.02 0.00 0.00 177.57 178.75 3kgk h LYS 62 N 0.49 0.47 -0.46 1.57 3.64 -1.04 -0.05 116.57 121.19 3kgk h LYS 62 Ca 0.10 -0.03 -0.10 0.00 -1.27 0.00 0.00 60.65 59.36 3kgk h LYS 62 Cb 0.50 -0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 32.20 3kgk h LYS 62 CO 0.02 0.31 -0.11 0.00 -2.27 0.00 0.00 179.45 177.40 3kgk h ALA 63 N 1.27 0.94 -0.26 5.00 0.00 -1.16 -2.17 119.26 122.87 3kgk h ALA 63 Ca 0.22 -0.33 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 3kgk h ALA 63 Cb 0.13 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 3kgk h ALA 63 CO -0.15 0.62 0.05 0.35 0.00 0.00 0.00 179.25 180.12 3kgk h PHE 64 N 0.76 0.46 -0.73 0.00 3.04 -0.63 -0.83 116.94 119.00 3kgk h PHE 64 Ca 0.13 -0.06 0.00 0.00 3.98 0.00 0.00 57.97 62.02 3kgk h PHE 64 Cb 0.61 -0.13 -0.04 0.00 2.56 0.00 0.00 35.95 38.96 3kgk h PHE 64 CO 0.03 0.53 0.46 0.82 -2.02 0.00 0.00 178.31 178.13 3kgk h ILE 65 N 0.25 1.20 -0.73 1.41 1.08 -0.94 0.21 117.51 120.00 3kgk h ILE 65 Ca 0.08 -0.41 -0.03 0.00 -0.39 0.00 0.00 64.86 64.11 3kgk h ILE 65 Cb 0.31 0.16 -0.03 0.00 -3.07 0.00 0.00 36.82 34.19 3kgk h ILE 65 CO 0.00 0.20 0.32 -0.08 -0.69 0.00 0.00 178.15 177.91 3kgk h GLU 66 N 1.00 1.08 0.05 2.37 4.81 -1.23 -0.20 114.58 122.45 3kgk h GLU 66 Ca 0.26 -0.18 -0.09 0.00 -0.13 0.00 0.00 59.36 59.23 3kgk h GLU 66 Cb -0.07 -0.18 0.01 0.00 0.63 0.00 0.00 28.75 29.14 3kgk h GLU 66 CO -0.05 0.87 -0.36 0.00 -0.73 0.00 0.00 179.01 178.73 3kgk h ALA 67 N 1.16 -0.02 0.00 2.92 0.00 -0.76 -3.39 119.26 119.17 3kgk h ALA 67 Ca 0.25 -0.56 -0.21 0.00 0.00 0.00 0.00 54.91 54.39 3kgk h ALA 67 Cb 0.17 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 17.96 3kgk h ALA 67 CO -0.03 0.16 -1.85 0.45 0.00 0.00 0.00 179.25 177.99 3kgk n SER 68 N -4.41 0.43 0.00 0.00 2.88 0.72 -5.10 113.62 108.15 3kgk n SER 68 Ca -0.11 0.19 0.00 0.00 -1.33 0.00 0.00 58.87 57.62 3kgk n SER 68 Cb 0.61 0.74 0.00 0.00 -0.75 0.00 0.00 64.21 64.81 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 1.49 -0.81 0.33 0.46 0.00 -0.09 -4.27 105.19 102.30 3kgk n GLY 69 Ca -0.17 -1.54 0.19 0.00 0.00 0.00 0.00 46.02 44.50 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 1.32 0.00 4.61 0.00 -1.90 -0.18 119.26 123.12 3kgk h ALA 70 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3kgk h ALA 70 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 3kgk h ALA 70 CO 0.00 -0.07 0.00 0.93 0.00 0.00 0.00 179.25 180.11 3kgk h GLU 71 N 0.00 0.00 -0.00 0.00 3.07 -1.95 -2.38 114.58 113.32 3kgk h GLU 71 Ca 0.01 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.87 3kgk h GLU 71 Cb 0.13 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.04 3kgk h GLU 71 CO -0.00 0.00 -0.12 0.41 -1.40 0.00 0.00 179.01 177.90 3kgk n GLY 72 N -0.84 -1.31 3.75 -3.84 0.00 -0.08 -4.90 105.19 97.97 3kgk n GLY 72 Ca -0.00 -0.19 -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 -2.83 3.16 0.66 0.99 1.43 -0.90 -2.36 118.68 118.84 3kgk s LEU 73 Ca 0.19 2.01 -0.11 0.00 -1.03 0.00 0.00 54.13 55.19 3kgk s LEU 73 Cb 0.19 -4.55 -0.02 0.00 0.03 0.00 0.00 46.19 41.85 3kgk s LEU 73 CO 0.54 -2.09 1.05 -2.16 0.23 0.00 0.00 176.35 173.92 3kgk s PRO 74 N -4.46 3.26 -0.10 1.29 0.04 -1.26 -4.42 135.00 129.35 3kgk s PRO 74 Ca 0.66 0.86 0.04 0.00 0.04 0.00 0.00 61.00 62.59 3kgk s PRO 74 Cb -0.21 -2.03 0.00 0.00 0.04 0.00 0.00 34.50 32.30 3kgk s PRO 74 CO 0.50 -0.84 -0.23 -1.17 0.04 0.00 0.00 177.00 175.30 3kgk s LEU 75 N -5.36 2.05 -0.13 -3.56 2.96 -0.61 -0.55 118.68 113.48 3kgk s LEU 75 Ca 0.57 -0.54 0.02 0.00 -0.22 0.00 0.00 54.13 53.96 3kgk s LEU 75 Cb -0.13 -1.35 -0.00 0.00 0.50 0.00 0.00 46.19 45.21 3kgk s LEU 75 CO 0.54 0.14 -0.19 -0.76 -1.32 0.00 0.00 176.35 174.77 3kgk s LEU 76 N 0.41 2.34 -0.12 -0.68 1.02 -0.44 -0.72 118.68 120.49 3kgk s LEU 76 Ca -0.18 -0.50 0.01 0.00 0.02 0.00 0.00 54.13 53.48 3kgk s LEU 76 Cb -0.18 -1.51 -0.01 0.00 0.02 0.00 0.00 46.19 44.51 3kgk s LEU 76 CO 0.08 0.12 -0.15 -0.76 0.02 0.00 0.00 176.35 175.65 3kgk s LEU 77 N 0.62 2.62 -0.24 1.79 1.43 -0.07 -1.49 118.68 123.33 3kgk s LEU 77 Ca -0.10 -0.36 -0.02 0.00 -1.03 0.00 0.00 54.13 52.63 3kgk s LEU 77 Cb -0.16 -1.58 0.02 0.00 0.03 0.00 0.00 46.19 44.50 3kgk s LEU 77 CO 0.03 0.18 -0.07 -0.22 0.23 0.00 0.00 176.35 176.50 3kgk s LEU 78 N 0.28 3.08 -1.68 1.79 2.96 0.44 -0.84 118.68 124.71 3kgk s LEU 78 Ca -0.11 -0.78 -0.16 0.00 -0.22 0.00 0.00 54.13 52.86 3kgk s LEU 78 Cb -0.16 -1.66 0.14 0.00 0.50 0.00 0.00 46.19 45.01 3kgk s LEU 78 CO 0.06 -0.10 0.65 0.47 -1.32 0.00 0.00 176.35 176.11 3kgk n ASP 79 N 4.69 -2.38 0.00 3.68 10.43 -0.14 -1.34 116.55 131.48 3kgk n ASP 79 Ca -0.17 -1.07 0.00 0.00 2.57 0.00 0.00 54.79 56.13 3kgk n ASP 79 Cb 0.48 -2.55 0.00 0.00 1.84 0.00 0.00 41.12 40.89 3kgk n ASP 79 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 3kgk n GLY 80 N -1.51 0.97 3.64 0.44 0.00 -1.26 -5.02 105.19 102.45 3kgk n GLY 80 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.03 3.54 0.14 1.61 0.41 -0.45 -4.98 118.70 118.93 3kgk s GLU 81 Ca 0.00 -0.38 -0.31 0.00 -0.41 0.00 0.00 54.97 53.86 3kgk s GLU 81 Cb 0.00 -3.01 -0.10 0.00 -1.78 0.00 0.00 34.13 29.24 3kgk s GLU 81 CO 0.00 0.45 1.63 0.99 -0.49 0.00 0.00 175.26 177.85 3kgk s THR 82 N -0.17 2.68 0.00 3.63 2.01 -1.26 -0.42 115.64 122.11 3kgk s THR 82 Ca 0.06 0.38 0.00 0.00 0.31 0.00 0.00 61.69 62.44 3kgk s THR 82 Cb -0.12 -3.24 0.00 0.00 0.01 0.00 0.00 72.50 69.14 3kgk s THR 82 CO 0.02 0.02 0.00 1.33 -0.69 0.00 0.00 174.62 175.29 3kgk n VAL 83 N 4.27 0.00 -3.60 3.82 0.24 -0.56 -4.90 118.33 117.59 3kgk n VAL 83 Ca 0.15 -0.27 -0.12 0.00 -2.04 0.00 0.00 64.34 62.06 3kgk n VAL 83 Cb 0.39 0.80 -0.06 0.00 -1.47 0.00 0.00 33.84 33.49 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 -1.10 0.66 -0.19 7.34 -2.45 -1.23 -5.03 119.30 117.30 3kgk s MET 84 Ca 0.00 0.45 -0.09 0.00 -1.25 0.00 0.00 55.69 54.80 3kgk s MET 84 Cb 0.00 0.32 0.07 0.00 1.25 0.00 0.00 34.83 36.47 3kgk s MET 84 CO 0.00 -0.15 0.45 0.00 1.05 0.00 0.00 175.02 176.38 3kgk s ALA 85 N -0.40 -1.21 0.00 4.11 0.00 -1.26 -1.33 121.76 121.67 3kgk s ALA 85 Ca -0.01 1.66 0.00 0.00 0.00 0.00 0.00 51.96 53.61 3kgk s ALA 85 Cb -0.03 -1.12 0.00 0.00 0.00 0.00 0.00 23.12 21.97 3kgk s ALA 85 CO -0.00 -0.43 0.00 0.41 0.00 0.00 0.00 175.76 175.73 3kgk n GLY 86 N 4.61 0.53 3.84 0.00 0.00 0.29 -4.97 105.19 109.49 3kgk n GLY 86 Ca -0.19 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.67 1.69 0.19 1.61 1.70 -1.26 -4.65 118.95 117.55 3kgk s ARG 87 Ca 0.00 -0.95 -0.05 0.00 -0.47 0.00 0.00 55.73 54.27 3kgk s ARG 87 Cb 0.00 0.57 -0.05 0.00 -0.57 0.00 0.00 34.95 34.89 3kgk s ARG 87 CO 0.00 -0.78 0.43 0.71 -1.08 0.00 0.00 175.30 174.58 3kgk s TYR 88 N -3.71 3.47 0.39 5.89 2.02 -1.26 -4.69 117.35 119.47 3kgk s TYR 88 Ca 0.12 0.57 -0.23 0.00 -0.37 0.00 0.00 57.07 57.16 3kgk s TYR 88 Cb -0.05 -2.03 -0.11 0.00 -0.40 0.00 0.00 41.96 39.38 3kgk s TYR 88 CO 0.06 0.36 0.95 -1.25 -1.57 0.00 0.00 175.55 174.10 3kgk s PRO 89 N -2.93 4.35 0.66 -1.71 0.04 -1.26 -5.07 135.00 129.08 3kgk s PRO 89 Ca 0.42 1.20 -0.11 0.00 0.04 0.00 0.00 61.00 62.55 3kgk s PRO 89 Cb -0.12 -2.41 -0.01 0.00 0.04 0.00 0.00 34.50 32.00 3kgk s PRO 89 CO 0.26 0.07 1.05 0.15 0.04 0.00 0.00 177.00 178.57 3kgk s LYS 90 N -2.77 3.25 0.28 4.56 1.02 -1.26 -4.85 119.74 119.96 3kgk s LYS 90 Ca 0.58 0.72 0.01 0.00 0.02 0.00 0.00 55.97 57.30 3kgk s LYS 90 Cb -0.13 -2.04 0.59 0.00 -0.52 0.00 0.00 37.83 35.73 3kgk s LYS 90 CO 0.17 -0.82 1.78 -0.09 -0.92 0.00 0.00 175.35 175.47 3kgk h ARG 91 N -0.50 0.70 -0.14 1.68 2.43 -1.97 -0.33 114.38 116.24 3kgk h ARG 91 Ca -0.44 -0.04 -0.06 0.00 -0.81 0.00 0.00 59.98 58.63 3kgk h ARG 91 Cb 1.21 -0.16 -0.01 0.00 -0.42 0.00 0.00 29.97 30.59 3kgk h ARG 91 CO 0.61 0.46 -0.17 0.00 -1.51 0.00 0.00 179.97 179.37 3kgk h ALA 92 N 1.58 1.45 -0.14 2.80 0.00 -1.99 0.39 119.26 123.35 3kgk h ALA 92 Ca 0.50 -0.24 -0.09 0.00 0.00 0.00 0.00 54.91 55.08 3kgk h ALA 92 Cb 0.69 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.39 3kgk h ALA 92 CO -0.35 0.39 -0.28 0.93 0.00 0.00 0.00 179.25 179.94 3kgk h GLU 93 N 0.22 0.44 -0.69 0.00 5.08 -1.48 -2.15 114.58 116.00 3kgk h GLU 93 Ca 0.04 -0.28 0.08 0.00 -1.00 0.00 0.00 59.36 58.20 3kgk h GLU 93 Cb 0.44 0.03 -0.07 0.00 0.50 0.00 0.00 28.75 29.66 3kgk h GLU 93 CO 0.03 0.88 0.35 -0.07 -1.00 0.00 0.00 179.01 179.20 3kgk h LEU 94 N 0.05 0.47 -0.93 1.33 3.38 -0.96 -0.92 115.31 117.72 3kgk h LEU 94 Ca 0.01 0.05 0.01 0.00 0.09 0.00 0.00 57.88 58.04 3kgk h LEU 94 Cb 0.87 -0.03 -0.05 0.00 0.09 0.00 0.00 40.66 41.54 3kgk h LEU 94 CO 0.06 0.28 0.61 0.00 0.09 0.00 0.00 178.44 179.48 3kgk h ALA 95 N 1.40 1.19 -0.20 1.53 0.00 -0.86 -1.05 119.26 121.27 3kgk h ALA 95 Ca 0.33 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.17 3kgk h ALA 95 Cb 0.32 -0.38 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 3kgk h ALA 95 CO -0.25 0.59 0.13 -0.09 0.00 0.00 0.00 179.25 179.63 3kgk h ARG 96 N 1.27 0.26 -0.75 0.00 2.43 -0.69 -0.44 114.38 116.46 3kgk h ARG 96 Ca 0.34 -0.02 -0.02 0.00 -0.81 0.00 0.00 59.98 59.47 3kgk h ARG 96 Cb -0.13 -0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 29.33 3kgk h ARG 96 CO -0.07 0.18 0.38 -1.49 -1.51 0.00 0.00 179.97 177.45 3kgk h TRP 97 N 0.26 1.07 -0.03 2.20 6.55 -0.66 -3.10 115.95 122.23 3kgk h TRP 97 Ca 0.07 -0.04 0.00 0.00 0.95 0.00 0.00 58.89 59.87 3kgk h TRP 97 Cb -0.02 -0.33 0.00 0.00 -0.86 0.00 0.00 29.16 27.94 3kgk h TRP 97 CO -0.06 0.77 0.00 1.19 -1.05 0.00 0.00 178.44 179.29 3kgk n PHE 98 N -4.41 0.02 -2.70 0.49 3.72 -0.45 -4.89 117.46 109.23 3kgk n PHE 98 Ca 0.07 -0.01 -0.14 0.00 -0.05 0.00 0.00 57.45 57.32 3kgk n PHE 98 Cb 0.12 0.00 0.02 0.00 -0.94 0.00 0.00 39.48 38.68 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 1.26 -0.06 3.65 1.37 0.00 -0.42 -4.90 105.19 106.09 3kgk n GLY 99 Ca 0.17 -0.23 -0.43 0.00 0.00 0.00 0.00 46.02 45.52 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 -2.91 4.52 0.68 -0.61 1.01 -0.31 -5.00 121.20 118.58 3kgk s ILE 100 Ca 0.18 1.82 -0.14 0.00 0.00 0.00 0.00 60.65 62.50 3kgk s ILE 100 Cb -0.08 -4.26 0.01 0.00 0.01 0.00 0.00 42.46 38.15 3kgk s ILE 100 CO 0.22 -0.25 1.11 -2.84 0.00 0.00 0.00 174.94 173.17 3kgk s PRO 101 N 3.42 2.69 0.41 2.79 0.02 -1.26 -4.75 135.00 138.32 3kgk s PRO 101 Ca 0.47 1.34 -0.26 0.00 0.02 0.00 0.00 61.00 62.57 3kgk s PRO 101 Cb -0.16 -1.94 -0.09 0.00 0.02 0.00 0.00 34.50 32.34 3kgk s PRO 101 CO 0.11 -1.33 1.31 -0.51 -0.33 0.00 0.00 177.00 176.25 3kgk s LEU 102 N -5.10 4.20 0.22 -5.54 1.43 -1.26 -5.01 118.68 107.62 3kgk s LEU 102 Ca 0.66 2.68 -0.29 0.00 -1.03 0.00 0.00 54.13 56.14 3kgk s LEU 102 Cb -0.20 -3.91 -0.09 0.00 0.03 0.00 0.00 46.19 42.03 3kgk s LEU 102 CO 0.45 -0.89 0.92 -1.81 0.23 0.00 0.00 176.35 175.25 3kgk s ASP 103 N -0.72 7.60 0.41 2.29 1.01 -1.26 -5.05 116.67 120.96 3kgk s ASP 103 Ca 0.57 1.90 -0.22 0.00 0.71 0.00 0.00 52.55 55.51 3kgk s ASP 103 Cb -0.39 -2.59 -0.10 0.00 1.01 0.00 0.00 42.92 40.85 3kgk s ASP 103 CO 0.50 0.15 0.96 -0.54 0.21 0.00 0.00 175.17 176.45 3kgk s LYS 104 N -1.08 4.27 0.00 8.23 -0.14 -1.26 -5.35 119.74 124.41 3kgk s LYS 104 Ca 0.41 1.22 0.00 0.00 -1.36 0.00 0.00 55.97 56.24 3kgk s LYS 104 Cb -0.25 -2.35 0.00 0.00 -1.68 0.00 0.00 37.83 33.55 3kgk s LYS 104 CO 0.31 -0.00 0.00 0.28 -0.76 0.00 0.00 175.35 175.18