#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kjk s ILE 3 N 0.00 5.37 -0.11 0.53 1.01 -1.26 -4.14 121.20 122.60 3kjk s ILE 3 Ca 0.00 0.17 0.01 0.00 0.00 0.00 0.00 60.65 60.83 3kjk s ILE 3 Cb 0.00 -3.42 -0.02 0.00 0.01 0.00 0.00 42.46 39.03 3kjk s ILE 3 CO 0.00 0.48 -0.14 -0.13 0.00 0.00 0.00 174.94 175.15 3kjk s ARG 4 N 0.06 3.12 -0.15 2.79 0.52 0.09 -4.97 118.95 120.41 3kjk s ARG 4 Ca 0.09 -0.70 -0.04 0.00 -0.52 0.00 0.00 55.73 54.56 3kjk s ARG 4 Cb -0.11 -2.55 -0.03 0.00 0.52 0.00 0.00 34.95 32.78 3kjk s ARG 4 CO -0.01 0.33 -0.01 0.71 0.02 0.00 0.00 175.30 176.34 3kjk s TYR 5 N 0.04 3.09 -0.11 -0.53 2.02 -1.26 -0.65 117.35 119.94 3kjk s TYR 5 Ca -0.05 -0.16 0.03 0.00 -0.37 0.00 0.00 57.07 56.52 3kjk s TYR 5 Cb -0.14 -1.96 0.01 0.00 -0.40 0.00 0.00 41.96 39.46 3kjk s TYR 5 CO 0.04 0.07 -0.20 -0.06 -1.57 0.00 0.00 175.55 173.82 3kjk s PHE 6 N 0.21 2.39 -0.89 2.71 0.08 0.19 -4.77 117.98 117.91 3kjk s PHE 6 Ca -0.01 -1.10 -0.01 0.00 0.12 0.00 0.00 56.93 55.93 3kjk s PHE 6 Cb -0.13 -1.64 0.00 0.00 -0.57 0.00 0.00 43.02 40.68 3kjk s PHE 6 CO 0.02 -0.50 0.75 0.41 -0.10 0.00 0.00 175.22 175.80 3kjk n GLY 7 N 3.90 -0.14 3.72 4.36 0.00 -1.26 -1.92 105.19 113.84 3kjk n GLY 7 Ca -0.20 -0.05 -0.42 0.00 0.00 0.00 0.00 46.02 45.36 3kjk n GLY 7 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kjk s THR 8 N -3.26 4.00 0.44 2.61 2.01 -1.26 -2.60 115.64 117.58 3kjk s THR 8 Ca 0.07 1.48 0.06 0.00 0.31 0.00 0.00 61.69 63.61 3kjk s THR 8 Cb -0.03 -3.95 -0.04 0.00 0.01 0.00 0.00 72.50 68.49 3kjk s THR 8 CO 0.53 0.14 0.13 0.42 -0.69 0.00 0.00 174.62 175.15 3kjk s THR 9 N 0.80 1.96 -0.07 -0.82 -4.23 0.75 -4.98 115.64 109.05 3kjk s THR 9 Ca 0.57 -1.81 0.26 0.00 -1.18 0.00 0.00 61.69 59.53 3kjk s THR 9 Cb -0.29 -2.77 0.26 0.00 1.34 0.00 0.00 72.50 71.04 3kjk s THR 9 CO 0.31 0.00 1.78 -0.65 -0.54 0.00 0.00 174.62 175.52 3kjk h PRO 10 N 1.43 0.00 0.00 3.99 0.11 -2.05 -3.26 132.00 132.22 3kjk h PRO 10 Ca -0.43 0.00 -0.32 0.00 0.11 0.00 0.00 66.00 65.37 3kjk h PRO 10 Cb 1.27 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.32 3kjk h PRO 10 CO 0.72 0.00 -2.17 -2.13 -0.21 0.00 0.00 178.00 174.21 3kjk n ARG 11 N -2.40 0.50 -3.71 1.05 0.63 -1.26 -5.09 116.66 106.38 3kjk n ARG 11 Ca -0.01 0.13 -0.09 0.00 -0.92 0.00 0.00 57.85 56.96 3kjk n ARG 11 Cb 0.05 -1.39 -0.03 0.00 0.45 0.00 0.00 32.46 31.55 3kjk n ARG 11 CO 0.00 0.00 0.00 1.52 -2.51 0.00 0.00 177.63 176.64 3kjk s TYR 12 N -2.41 -0.24 -0.09 -0.14 -0.85 -1.23 -5.15 117.35 107.24 3kjk s TYR 12 Ca -0.28 -0.11 -0.01 0.00 -0.52 0.00 0.00 57.07 56.15 3kjk s TYR 12 Cb 0.08 0.56 -0.03 0.00 0.38 0.00 0.00 41.96 42.94 3kjk s TYR 12 CO 0.46 -1.03 -0.05 -1.12 -1.52 0.00 0.00 175.55 172.29 3kjk s SER 13 N -2.86 4.77 0.29 -0.18 0.01 -1.26 -0.18 113.70 114.29 3kjk s SER 13 Ca 0.08 -0.02 0.01 0.00 1.31 0.00 0.00 55.95 57.34 3kjk s SER 13 Cb -0.03 -1.35 0.53 0.00 0.21 0.00 0.00 66.02 65.38 3kjk s SER 13 CO -0.01 0.33 1.88 -0.33 0.41 0.00 0.00 173.24 175.51 3kjk h GLU 14 N 5.53 1.00 -3.53 12.44 4.39 -1.16 -3.37 114.58 129.87 3kjk h GLU 14 Ca -0.45 -0.06 -0.15 0.00 0.34 0.00 0.00 59.36 59.04 3kjk h GLU 14 Cb 1.18 -0.22 -0.21 0.00 -0.10 0.00 0.00 28.75 29.40 3kjk h GLU 14 CO 0.55 0.66 -0.50 0.00 -1.16 0.00 0.00 179.01 178.55 3kjk s ALA 15 N -5.93 -0.31 -0.05 3.43 0.00 -0.81 -0.38 121.76 117.71 3kjk s ALA 15 Ca -0.12 -0.13 0.02 0.00 0.00 0.00 0.00 51.96 51.73 3kjk s ALA 15 Cb 0.21 0.10 0.02 0.00 0.00 0.00 0.00 23.12 23.44 3kjk s ALA 15 CO 0.80 -0.20 -0.08 0.08 0.00 0.00 0.00 175.76 176.37 3kjk s VAL 16 N -1.32 0.79 0.02 0.00 1.01 -0.05 -0.64 120.40 120.21 3kjk s VAL 16 Ca -0.14 -0.28 0.07 0.00 0.00 0.00 0.00 61.98 61.63 3kjk s VAL 16 Cb -0.07 -0.76 -0.03 0.00 0.00 0.00 0.00 36.38 35.52 3kjk s VAL 16 CO 0.01 0.28 -0.20 -0.83 0.00 0.00 0.00 175.10 174.36 3kjk s GLY 17 N 0.77 1.51 -0.27 4.51 0.00 0.17 -0.73 107.32 113.29 3kjk s GLY 17 Ca -0.13 -1.17 -0.16 0.00 0.00 0.00 0.00 44.72 43.26 3kjk s GLY 17 CO 0.02 -1.04 0.66 0.00 0.00 0.00 0.00 173.10 172.74 3kjk s ALA 18 N -0.85 -1.79 -1.35 3.20 0.00 -0.21 -0.73 121.76 120.03 3kjk s ALA 18 Ca 0.13 2.32 -0.13 0.00 0.00 0.00 0.00 51.96 54.29 3kjk s ALA 18 Cb -0.10 -1.37 0.01 0.00 0.00 0.00 0.00 23.12 21.66 3kjk s ALA 18 CO 0.04 -0.37 0.42 -1.71 0.00 0.00 0.00 175.76 174.14 3kjk n ASN 19 N 4.25 -1.76 0.00 0.00 5.15 -1.26 -0.86 115.26 120.78 3kjk n ASN 19 Ca -0.20 -1.17 0.00 0.00 -0.60 0.00 0.00 54.58 52.61 3kjk n ASN 19 Cb 0.58 -2.29 0.00 0.00 -0.53 0.00 0.00 39.78 37.54 3kjk n ASN 19 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3kjk n GLY 20 N -2.15 2.89 3.88 8.20 0.00 -1.26 -5.00 105.19 111.75 3kjk n GLY 20 Ca -0.23 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.46 3kjk n GLY 20 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kjk s LEU 21 N 0.00 4.28 -0.09 0.99 1.43 -0.04 -1.19 118.68 124.06 3kjk s LEU 21 Ca 0.00 0.73 -0.00 0.00 -1.03 0.00 0.00 54.13 53.83 3kjk s LEU 21 Cb 0.00 -3.25 0.02 0.00 0.03 0.00 0.00 46.19 43.00 3kjk s LEU 21 CO 0.00 0.08 -0.07 -0.63 0.23 0.00 0.00 176.35 175.96 3kjk s ILE 22 N -1.58 0.88 -0.23 -0.59 1.01 0.00 -1.04 121.20 119.65 3kjk s ILE 22 Ca 0.39 -0.22 -0.04 0.00 0.00 0.00 0.00 60.65 60.77 3kjk s ILE 22 Cb -0.13 -0.91 -0.01 0.00 0.01 0.00 0.00 42.46 41.43 3kjk s ILE 22 CO 0.21 0.33 -0.03 -0.36 0.00 0.00 0.00 174.94 175.10 3kjk s PHE 23 N 1.53 2.98 0.06 3.97 0.08 0.09 -0.16 117.98 126.53 3kjk s PHE 23 Ca 0.01 -0.92 -0.12 0.00 0.12 0.00 0.00 56.93 56.03 3kjk s PHE 23 Cb -0.13 -2.12 -0.06 0.00 -0.57 0.00 0.00 43.02 40.14 3kjk s PHE 23 CO -0.05 -0.54 0.41 -0.51 -0.10 0.00 0.00 175.22 174.43 3kjk s LEU 24 N 1.49 4.38 0.84 -0.37 1.02 -0.36 -0.87 118.68 124.81 3kjk s LEU 24 Ca 0.06 0.86 -0.12 0.00 0.02 0.00 0.00 54.13 54.94 3kjk s LEU 24 Cb -0.14 -2.89 0.10 0.00 0.02 0.00 0.00 46.19 43.28 3kjk s LEU 24 CO -0.03 0.21 1.19 -0.44 0.02 0.00 0.00 176.35 177.30 3kjk s SER 25 N -1.57 3.36 0.51 2.29 0.01 0.49 -4.19 113.70 114.60 3kjk s SER 25 Ca 0.31 2.31 0.00 0.00 1.31 0.00 0.00 55.95 59.88 3kjk s SER 25 Cb -0.15 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.50 3kjk s SER 25 CO 0.17 -2.82 0.00 0.61 0.41 0.00 0.00 173.24 171.61 3kjk n GLY 26 N 0.40 -2.90 0.00 3.44 0.00 -1.26 -4.57 105.19 100.30 3kjk n GLY 26 Ca 0.13 -0.97 0.00 0.00 0.00 0.00 0.00 46.02 45.18 3kjk n GLY 26 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 3kjk n VAL 28 N -2.08 0.00 -1.91 1.61 3.14 -1.26 -4.91 118.33 112.91 3kjk n VAL 28 Ca 0.00 0.00 -0.42 0.00 -2.96 0.00 0.00 64.34 60.96 3kjk n VAL 28 Cb 0.00 0.00 -0.02 0.00 -1.06 0.00 0.00 33.84 32.76 3kjk n VAL 28 CO 0.00 0.00 0.00 -2.84 -6.46 0.00 0.00 176.83 167.53 3kjk s PRO 29 N -1.81 4.21 -0.01 1.45 0.02 -1.26 -4.81 135.00 132.79 3kjk s PRO 29 Ca 0.00 2.41 0.11 0.00 0.02 0.00 0.00 61.00 63.54 3kjk s PRO 29 Cb 0.00 -3.09 -0.16 0.00 0.02 0.00 0.00 34.50 31.27 3kjk s PRO 29 CO 0.00 -0.53 0.31 0.39 -0.33 0.00 0.00 177.00 176.84 3kjk n GLU 30 N 2.65 1.18 -4.08 5.54 1.02 -1.26 -5.04 120.64 120.65 3kjk n GLU 30 Ca 0.09 -0.08 -0.07 0.00 -0.02 0.00 0.00 57.16 57.08 3kjk n GLU 30 Cb 0.39 -1.20 -0.10 0.00 -0.02 0.00 0.00 31.44 30.51 3kjk n GLU 30 CO 0.00 0.00 0.00 -0.80 1.18 0.00 0.00 177.13 177.51 3kjk s ASN 31 N -2.97 0.45 0.00 1.62 0.01 -1.26 -5.15 114.94 107.65 3kjk s ASN 31 Ca -0.02 -1.00 0.00 0.00 -0.71 0.00 0.00 52.86 51.13 3kjk s ASN 31 Cb 0.08 0.22 0.00 0.00 0.41 0.00 0.00 41.25 41.95 3kjk s ASN 31 CO 0.47 -0.62 0.00 0.61 -1.51 0.00 0.00 177.10 176.05 3kjk n GLY 32 N 0.08 -0.58 0.47 0.66 0.00 -1.26 -4.25 105.19 100.31 3kjk n GLY 32 Ca -0.13 -1.64 -0.02 0.00 0.00 0.00 0.00 46.02 44.23 3kjk n GLY 32 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3kjk n GLU 33 N -0.32 0.04 -1.94 1.61 1.02 -1.26 -4.74 120.64 115.06 3kjk n GLU 33 Ca 0.00 0.01 -0.30 0.00 -0.02 0.00 0.00 57.16 56.85 3kjk n GLU 33 Cb 0.00 -0.80 0.04 0.00 -0.02 0.00 0.00 31.44 30.65 3kjk n GLU 33 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 3kjk s THR 34 N -2.03 3.77 0.20 2.62 -4.23 -1.26 -4.86 115.64 109.85 3kjk s THR 34 Ca -0.02 0.51 -0.11 0.00 -1.18 0.00 0.00 61.69 60.89 3kjk s THR 34 Cb 0.01 -3.56 0.12 0.00 1.34 0.00 0.00 72.50 70.41 3kjk s THR 34 CO 0.04 -0.72 1.76 0.00 -0.54 0.00 0.00 174.62 175.15 3kjk h ALA 35 N -0.53 0.74 -0.02 3.99 0.00 -1.96 -0.58 119.26 120.89 3kjk h ALA 35 Ca -0.45 0.06 0.03 0.00 0.00 0.00 0.00 54.91 54.55 3kjk h ALA 35 Cb 1.24 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 19.01 3kjk h ALA 35 CO 0.63 -0.16 -0.16 0.00 0.00 0.00 0.00 179.25 179.56 3kjk h ALA 36 N 1.37 -0.18 -0.23 0.00 0.00 -1.94 -0.53 119.26 117.76 3kjk h ALA 36 Ca 0.28 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.20 3kjk h ALA 36 Cb 0.29 0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.36 3kjk h ALA 36 CO -0.26 -0.65 0.15 0.93 0.00 0.00 0.00 179.25 179.42 3kjk h GLU 37 N -0.26 0.29 -0.11 0.00 5.08 -1.86 -1.87 114.58 115.86 3kjk h GLU 37 Ca 0.06 -0.02 -0.13 0.00 -1.00 0.00 0.00 59.36 58.28 3kjk h GLU 37 Cb 0.33 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.51 3kjk h GLU 37 CO -0.17 0.19 -0.49 1.96 -1.00 0.00 0.00 179.01 179.51 3kjk h GLN 38 N 0.30 0.27 -0.40 2.33 4.20 -1.03 -2.01 115.11 118.77 3kjk h GLN 38 Ca 0.08 -0.15 -0.07 0.00 0.06 0.00 0.00 58.65 58.57 3kjk h GLN 38 Cb -0.03 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 27.75 3kjk h GLN 38 CO -0.02 0.70 -0.03 1.15 -0.67 0.00 0.00 178.83 179.96 3kjk h THR 39 N 0.22 1.27 -0.71 -0.54 2.02 -0.93 -0.50 112.91 113.72 3kjk h THR 39 Ca 0.01 -1.07 -0.01 0.00 0.77 0.00 0.00 66.41 66.11 3kjk h THR 39 Cb 0.94 1.16 -0.03 0.00 -1.74 0.00 0.00 68.15 68.48 3kjk h THR 39 CO 0.08 0.36 0.39 0.00 0.37 0.00 0.00 175.52 176.72 3kjk h ALA 40 N 0.87 0.91 -0.29 6.16 0.00 -1.18 -0.93 119.26 124.81 3kjk h ALA 40 Ca 0.11 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 3kjk h ALA 40 Cb 0.52 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 3kjk h ALA 40 CO 0.03 0.42 0.14 0.22 0.00 0.00 0.00 179.25 180.06 3kjk h ASP 41 N 0.98 0.38 -0.77 0.00 3.58 -1.24 -0.85 116.42 118.50 3kjk h ASP 41 Ca 0.25 -0.13 -0.00 0.00 0.42 0.00 0.00 57.03 57.57 3kjk h ASP 41 Cb 0.03 -0.10 -0.04 0.00 1.72 0.00 0.00 39.33 40.95 3kjk h ASP 41 CO -0.04 0.40 0.47 0.58 -2.88 0.00 0.00 179.24 177.78 3kjk h VAL 42 N 0.33 1.21 -0.01 2.25 2.07 -0.89 -1.91 116.25 119.30 3kjk h VAL 42 Ca 0.10 -0.45 -0.12 0.00 0.82 0.00 0.00 66.70 67.05 3kjk h VAL 42 Cb 0.12 0.13 -0.02 0.00 -1.52 0.00 0.00 31.29 30.01 3kjk h VAL 42 CO -0.01 0.22 -0.56 -0.07 0.02 0.00 0.00 177.57 177.17 3kjk h LEU 43 N 1.05 0.05 -0.88 2.57 3.38 -1.05 -1.68 115.31 118.75 3kjk h LEU 43 Ca 0.28 -0.03 -0.11 0.00 0.09 0.00 0.00 57.88 58.11 3kjk h LEU 43 Cb -0.06 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 40.67 3kjk h LEU 43 CO -0.05 0.60 -0.33 0.00 0.09 0.00 0.00 178.44 178.74 3kjk h ALA 44 N 1.40 1.04 -0.45 1.53 0.00 -0.84 -1.16 119.26 120.79 3kjk h ALA 44 Ca -0.00 -0.38 -0.10 0.00 0.00 0.00 0.00 54.91 54.43 3kjk h ALA 44 Cb 1.00 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 3kjk h ALA 44 CO 0.08 0.59 -0.09 1.96 0.00 0.00 0.00 179.25 181.78 3kjk h GLN 45 N 0.38 0.85 -0.66 0.00 4.20 -0.96 -2.70 115.11 116.22 3kjk h GLN 45 Ca 0.05 -0.32 0.02 0.00 0.06 0.00 0.00 58.65 58.45 3kjk h GLN 45 Cb 0.76 -0.05 -0.04 0.00 0.30 0.00 0.00 27.48 28.45 3kjk h GLN 45 CO 0.06 0.95 0.43 0.82 -0.67 0.00 0.00 178.83 180.42 3kjk h ILE 46 N 0.69 1.14 -0.55 2.54 2.04 -1.06 -1.70 117.51 120.62 3kjk h ILE 46 Ca 0.12 -0.30 0.07 0.00 1.00 0.00 0.00 64.86 65.75 3kjk h ILE 46 Cb 0.63 0.20 -0.06 0.00 -0.74 0.00 0.00 36.82 36.85 3kjk h ILE 46 CO 0.04 0.16 0.22 0.44 0.00 0.00 0.00 178.15 179.01 3kjk h ASP 47 N 0.87 0.26 -0.16 1.72 3.32 -1.12 -0.03 116.42 121.28 3kjk h ASP 47 Ca 0.25 0.06 -0.03 0.00 0.02 0.00 0.00 57.03 57.33 3kjk h ASP 47 Cb -0.06 0.02 -0.01 0.00 0.22 0.00 0.00 39.33 39.51 3kjk h ASP 47 CO -0.07 0.17 -0.01 0.03 -1.72 0.00 0.00 179.24 177.64 3kjk h ARG 48 N 0.42 0.29 -0.22 3.56 3.08 -1.12 -2.09 114.38 118.31 3kjk h ARG 48 Ca 0.26 -0.10 -0.08 0.00 0.07 0.00 0.00 59.98 60.13 3kjk h ARG 48 Cb 0.26 -0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.28 3kjk h ARG 48 CO -0.24 0.53 -0.22 -1.49 -1.07 0.00 0.00 179.97 177.48 3kjk h TRP 49 N 0.03 0.45 -0.30 3.04 4.06 -1.10 -0.60 115.95 121.52 3kjk h TRP 49 Ca 0.04 -0.08 -0.05 0.00 2.06 0.00 0.00 58.89 60.86 3kjk h TRP 49 Cb 0.40 -0.11 -0.01 0.00 -1.00 0.00 0.00 29.16 28.44 3kjk h TRP 49 CO 0.04 0.61 0.00 -0.07 -3.56 0.00 0.00 178.44 175.46 3kjk h LEU 50 N 0.37 0.52 -0.62 -4.49 3.38 -0.97 -2.37 115.31 111.12 3kjk h LEU 50 Ca 0.06 -0.31 0.03 0.00 0.09 0.00 0.00 57.88 57.75 3kjk h LEU 50 Cb 0.60 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 41.17 3kjk h LEU 50 CO 0.04 0.70 0.38 0.00 0.09 0.00 0.00 178.44 179.65 3kjk h ALA 51 N 0.84 0.80 -1.01 1.53 0.00 -1.02 0.36 119.26 120.77 3kjk h ALA 51 Ca 0.09 -0.02 0.17 0.00 0.00 0.00 0.00 54.91 55.15 3kjk h ALA 51 Cb 0.43 -0.20 -0.10 0.00 0.00 0.00 0.00 17.79 17.92 3kjk h ALA 51 CO 0.02 0.13 0.62 0.93 0.00 0.00 0.00 179.25 180.95 3kjk h GLU 52 N 0.76 0.81 -0.32 0.00 4.39 -0.99 -2.39 114.58 116.84 3kjk h GLU 52 Ca 0.25 -0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.90 3kjk h GLU 52 Cb 0.01 -0.18 0.00 0.00 -0.10 0.00 0.00 28.75 28.48 3kjk h GLU 52 CO -0.10 0.53 0.00 0.00 -1.16 0.00 0.00 179.01 178.29 3kjk n GLY 54 N 1.28 0.42 2.38 0.00 0.00 -0.88 -4.78 105.19 103.60 3kjk n GLY 54 Ca 0.17 -0.88 -0.18 0.00 0.00 0.00 0.00 46.02 45.13 3kjk n GLY 54 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3kjk n SER 55 N 1.93 1.12 -2.71 1.61 2.88 0.12 -1.71 113.62 116.86 3kjk n SER 55 Ca 0.00 -2.54 -0.09 0.00 -1.33 0.00 0.00 58.87 54.91 3kjk n SER 55 Cb 0.44 0.74 0.02 0.00 -0.75 0.00 0.00 64.21 64.66 3kjk n SER 55 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 3kjk n ASP 56 N -1.68 -2.07 0.29 -3.46 5.68 -1.26 -2.71 116.55 111.33 3kjk n ASP 56 Ca -0.04 -2.54 0.18 0.00 -0.50 0.00 0.00 54.79 51.89 3kjk n ASP 56 Cb 0.43 3.49 0.76 0.00 -1.14 0.00 0.00 41.12 44.66 3kjk n ASP 56 CO 0.00 0.00 0.00 0.07 -1.33 0.00 0.00 177.20 175.94 3kjk h LYS 57 N 0.00 0.00 -0.06 0.11 2.10 -1.94 -1.60 116.57 115.18 3kjk h LYS 57 Ca -0.31 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.34 3kjk h LYS 57 Cb 1.17 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.50 3kjk h LYS 57 CO 0.40 0.01 0.00 0.00 -2.00 0.00 0.00 179.45 177.85 3kjk n ALA 58 N -2.09 2.57 -1.56 0.07 0.00 -1.26 -3.38 120.51 114.86 3kjk n ALA 58 Ca 0.00 -0.26 0.06 0.00 0.00 0.00 0.00 53.44 53.24 3kjk n ALA 58 Cb 0.27 -1.21 0.09 0.00 0.00 0.00 0.00 19.45 18.60 3kjk n ALA 58 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 3kjk n HIS 59 N -0.38 0.00 -2.89 0.00 8.25 -0.60 -4.97 115.22 114.62 3kjk n HIS 59 Ca 0.14 -0.68 -0.40 0.00 -0.26 0.00 0.00 57.72 56.51 3kjk n HIS 59 Cb 0.16 -0.13 -0.05 0.00 1.12 0.00 0.00 29.99 31.09 3kjk n HIS 59 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3kjk s VAL 60 N -1.73 4.60 -0.18 1.59 1.01 -1.22 -1.97 120.40 122.51 3kjk s VAL 60 Ca 0.22 1.80 0.00 0.00 0.00 0.00 0.00 61.98 64.01 3kjk s VAL 60 Cb 0.21 -4.19 -0.22 0.00 0.00 0.00 0.00 36.38 32.17 3kjk s VAL 60 CO -0.01 0.37 0.11 0.18 0.00 0.00 0.00 175.10 175.75 3kjk n LEU 61 N 2.64 2.45 -3.71 3.92 4.77 -0.29 -4.44 117.00 122.34 3kjk n LEU 61 Ca -0.01 0.06 -0.12 0.00 -0.03 0.00 0.00 56.01 55.90 3kjk n LEU 61 Cb 0.50 -0.81 -0.10 0.00 -2.33 0.00 0.00 43.42 40.68 3kjk n LEU 61 CO 0.48 0.83 0.14 -0.62 -1.33 0.00 0.00 177.39 176.89 3kjk s ASP 62 N -6.63 -0.52 -0.05 -1.43 2.15 -0.94 -1.09 116.67 108.17 3kjk s ASP 62 Ca -0.25 0.96 -0.02 0.00 0.43 0.00 0.00 52.55 53.67 3kjk s ASP 62 Cb 0.08 0.94 0.03 0.00 -0.30 0.00 0.00 42.92 43.67 3kjk s ASP 62 CO 0.71 -0.17 0.08 0.00 -0.17 0.00 0.00 175.17 175.61 3kjk s ALA 63 N 0.55 0.14 -0.22 3.66 0.00 -0.05 -1.67 121.76 124.17 3kjk s ALA 63 Ca -0.02 0.28 -0.08 0.00 0.00 0.00 0.00 51.96 52.13 3kjk s ALA 63 Cb -0.04 -0.62 -0.04 0.00 0.00 0.00 0.00 23.12 22.42 3kjk s ALA 63 CO -0.03 -0.46 0.10 0.08 0.00 0.00 0.00 175.76 175.45 3kjk s VAL 64 N 2.07 4.88 -0.23 0.00 1.01 -0.71 -1.25 120.40 126.17 3kjk s VAL 64 Ca 0.03 0.01 -0.03 0.00 0.00 0.00 0.00 61.98 61.99 3kjk s VAL 64 Cb -0.12 -3.25 0.00 0.00 0.00 0.00 0.00 36.38 33.02 3kjk s VAL 64 CO -0.04 0.39 -0.05 -0.63 0.00 0.00 0.00 175.10 174.78 3kjk s ILE 65 N 0.87 3.21 -0.28 2.22 1.01 0.84 -0.81 121.20 128.27 3kjk s ILE 65 Ca 0.05 -0.69 -0.10 0.00 0.00 0.00 0.00 60.65 59.91 3kjk s ILE 65 Cb -0.13 -2.52 -0.04 0.00 0.01 0.00 0.00 42.46 39.77 3kjk s ILE 65 CO 0.03 0.33 0.17 -0.31 0.00 0.00 0.00 174.94 175.16 3kjk s TYR 66 N 1.43 3.20 -0.14 3.97 2.02 0.86 -1.36 117.35 127.32 3kjk s TYR 66 Ca 0.04 -0.00 -0.06 0.00 -0.37 0.00 0.00 57.07 56.67 3kjk s TYR 66 Cb -0.15 -2.36 -0.04 0.00 -0.40 0.00 0.00 41.96 39.01 3kjk s TYR 66 CO -0.04 -0.21 0.08 -0.51 -1.57 0.00 0.00 175.55 173.30 3kjk s LEU 67 N 1.73 3.96 0.18 -1.29 1.43 -0.31 -0.93 118.68 123.45 3kjk s LEU 67 Ca 0.07 0.23 -0.12 0.00 -1.03 0.00 0.00 54.13 53.28 3kjk s LEU 67 Cb -0.16 -1.97 0.10 0.00 0.03 0.00 0.00 46.19 44.19 3kjk s LEU 67 CO 0.10 0.30 1.82 -0.09 0.23 0.00 0.00 176.35 178.71 3kjk h ARG 68 N 5.74 0.85 0.00 1.70 2.43 -1.25 0.18 114.38 124.03 3kjk h ARG 68 Ca -0.47 -0.08 0.00 0.00 -0.81 0.00 0.00 59.98 58.63 3kjk h ARG 68 Cb 1.19 -0.18 0.00 0.00 -0.42 0.00 0.00 29.97 30.56 3kjk h ARG 68 CO 0.63 0.61 0.00 -3.47 -1.51 0.00 0.00 179.97 176.23 3kjk n ASP 69 N -4.59 0.79 0.00 -3.80 4.64 -1.26 -4.44 116.55 107.89 3kjk n ASP 69 Ca 0.05 -0.32 0.00 0.00 -1.38 0.00 0.00 54.79 53.13 3kjk n ASP 69 Cb 0.06 0.00 0.00 0.00 -1.04 0.00 0.00 41.12 40.14 3kjk n ASP 69 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 3kjk n GLY 71 N 1.98 0.00 0.76 0.27 0.00 -1.26 -4.36 105.19 102.58 3kjk n GLY 71 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.10 3kjk n GLY 71 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3kjk n ASP 72 N 0.00 2.22 0.14 1.61 8.00 -1.26 -4.59 116.55 122.67 3kjk n ASP 72 Ca 0.00 -1.94 -0.13 0.00 0.71 0.00 0.00 54.79 53.42 3kjk n ASP 72 Cb 0.00 -0.25 -0.07 0.00 -0.02 0.00 0.00 41.12 40.78 3kjk n ASP 72 CO 0.00 0.00 0.00 0.22 -0.39 0.00 0.00 177.20 177.03 3kjk h TYR 73 N 2.53 -0.44 -0.58 1.24 3.20 -2.02 -3.10 116.97 117.81 3kjk h TYR 73 Ca 0.00 0.00 -0.06 0.00 3.14 0.00 0.00 58.73 61.81 3kjk h TYR 73 Cb 0.57 0.17 -0.02 0.00 1.54 0.00 0.00 36.73 38.99 3kjk h TYR 73 CO 0.25 -0.26 0.11 0.00 -1.64 0.00 0.00 178.16 176.62 3kjk h ALA 74 N 0.38 0.77 0.00 1.82 0.00 -1.99 -1.43 119.26 118.80 3kjk h ALA 74 Ca -0.01 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.66 3kjk h ALA 74 Cb 0.35 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.92 3kjk h ALA 74 CO -0.02 0.50 0.00 -1.91 0.00 0.00 0.00 179.25 177.82 3kjk n GLU 75 N -4.34 0.07 0.00 0.00 2.13 -1.17 -1.36 120.64 115.96 3kjk n GLU 75 Ca 0.03 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.85 3kjk n GLU 75 Cb 0.26 -1.12 0.00 0.00 0.27 0.00 0.00 31.44 30.85 3kjk n GLU 75 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 3kjk n ASN 77 N 0.56 0.00 -0.29 4.31 3.02 -0.54 -3.25 115.26 119.08 3kjk n ASN 77 Ca 0.00 0.00 0.05 0.00 -0.03 0.00 0.00 54.58 54.60 3kjk n ASN 77 Cb 0.02 0.00 0.19 0.00 -0.61 0.00 0.00 39.78 39.38 3kjk n ASN 77 CO 0.00 0.00 0.00 1.23 -2.62 0.00 0.00 177.26 175.87 3kjk h GLY 78 N 0.00 1.31 0.99 7.41 0.00 -1.49 0.36 103.07 111.65 3kjk h GLY 78 Ca 0.00 -0.27 -0.20 0.00 0.00 0.00 0.00 47.33 46.86 3kjk h GLY 78 CO 0.00 0.03 -0.73 -2.08 0.00 0.00 0.00 176.54 173.76 3kjk h VAL 79 N 0.68 1.34 -0.02 4.60 2.07 -1.84 -3.14 116.25 119.95 3kjk h VAL 79 Ca 0.43 -2.05 0.00 0.00 0.82 0.00 0.00 66.70 65.90 3kjk h VAL 79 Cb 0.51 2.33 -0.00 0.00 -1.52 0.00 0.00 31.29 32.62 3kjk h VAL 79 CO -0.31 0.62 0.01 -0.25 0.02 0.00 0.00 177.57 177.66 3kjk h TRP 80 N 0.20 0.02 -0.39 1.57 2.91 -1.70 -2.69 115.95 115.87 3kjk h TRP 80 Ca -0.08 0.00 0.06 0.00 1.13 0.00 0.00 58.89 60.01 3kjk h TRP 80 Cb 1.40 -0.01 -0.02 0.00 -0.51 0.00 0.00 29.16 30.02 3kjk h TRP 80 CO 0.12 0.04 0.27 -0.44 -1.03 0.00 0.00 178.44 177.39 3kjk h ASP 81 N -0.00 0.22 0.81 2.65 5.19 -0.39 -1.25 116.42 123.65 3kjk h ASP 81 Ca 0.01 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.42 3kjk h ASP 81 Cb 0.02 -0.05 0.00 0.00 0.18 0.00 0.00 39.33 39.49 3kjk h ASP 81 CO -0.00 0.14 -0.34 0.00 -3.12 0.00 0.00 179.24 175.92 3kjk n ALA 82 N -2.54 2.95 -0.11 3.45 0.00 -1.09 -4.02 120.51 119.16 3kjk n ALA 82 Ca 0.05 -0.23 -0.13 0.00 0.00 0.00 0.00 53.44 53.14 3kjk n ALA 82 Cb 0.28 -1.26 -0.14 0.00 0.00 0.00 0.00 19.45 18.33 3kjk n ALA 82 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.50 179.37 3kjk n TRP 83 N -1.71 0.00 -1.87 0.00 -0.00 -0.60 -5.00 117.44 108.25 3kjk n TRP 83 Ca 0.05 0.00 -0.36 0.00 -0.00 0.00 0.00 57.50 57.19 3kjk n TRP 83 Cb 0.37 -0.96 0.05 0.00 -0.00 0.00 0.00 31.31 30.77 3kjk n TRP 83 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 177.69 178.23 3kjk s VAL 84 N -2.48 2.33 -0.16 5.87 0.11 -0.57 -4.96 120.40 120.54 3kjk s VAL 84 Ca -0.19 0.21 -0.26 0.00 -2.93 0.00 0.00 61.98 58.81 3kjk s VAL 84 Cb 0.07 -3.08 -0.01 0.00 -1.53 0.00 0.00 36.38 31.83 3kjk s VAL 84 CO 0.71 -0.05 0.86 0.00 -3.33 0.00 0.00 175.10 173.29 3kjk s ALA 85 N -1.50 3.51 0.22 1.54 0.00 -1.26 -5.00 121.76 119.27 3kjk s ALA 85 Ca 0.80 0.08 -0.32 0.00 0.00 0.00 0.00 51.96 52.53 3kjk s ALA 85 Cb -0.34 -3.26 -0.13 0.00 0.00 0.00 0.00 23.12 19.39 3kjk s ALA 85 CO 0.36 -0.65 1.59 0.00 0.00 0.00 0.00 175.76 177.06 3kjk n ALA 86 N 5.23 2.06 -0.53 0.00 0.00 -1.26 -0.88 120.51 125.13 3kjk n ALA 86 Ca 0.05 0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.90 3kjk n ALA 86 Cb 0.49 -2.42 0.00 0.00 0.00 0.00 0.00 19.45 17.52 3kjk n ALA 86 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kjk n GLY 87 N 3.01 1.61 2.72 0.00 0.00 -1.26 -4.82 105.19 106.44 3kjk n GLY 87 Ca 0.13 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 46.11 3kjk n GLY 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kjk n ARG 88 N -2.00 1.87 -2.62 1.61 1.74 -0.06 -5.09 116.66 112.12 3kjk n ARG 88 Ca 0.00 -3.56 -0.40 0.00 -0.77 0.00 0.00 57.85 53.12 3kjk n ARG 88 Cb 0.00 -1.64 -0.05 0.00 -1.02 0.00 0.00 32.46 29.75 3kjk n ARG 88 CO 0.00 0.00 0.00 0.95 -1.52 0.00 0.00 177.63 177.06 3kjk s THR 89 N -3.82 3.81 0.69 0.55 -4.23 -1.15 -4.49 115.64 106.98 3kjk s THR 89 Ca 0.30 1.78 -0.08 0.00 -1.18 0.00 0.00 61.69 62.51 3kjk s THR 89 Cb 0.35 -4.12 0.04 0.00 1.34 0.00 0.00 72.50 70.12 3kjk s THR 89 CO -0.02 0.39 1.02 -2.16 -0.54 0.00 0.00 174.62 173.31 3kjk s PRO 90 N -1.41 2.44 0.44 3.99 0.04 -1.26 -5.03 135.00 134.21 3kjk s PRO 90 Ca 0.44 -0.05 -0.25 0.00 0.04 0.00 0.00 61.00 61.18 3kjk s PRO 90 Cb -0.28 -2.15 -0.09 0.00 0.04 0.00 0.00 34.50 32.03 3kjk s PRO 90 CO 0.35 -1.12 1.38 0.00 0.04 0.00 0.00 177.00 177.65 3kjk n ALA 91 N -2.90 1.80 -3.05 8.56 0.00 -0.25 -4.89 120.51 119.78 3kjk n ALA 91 Ca 0.07 0.25 -0.11 0.00 0.00 0.00 0.00 53.44 53.65 3kjk n ALA 91 Cb 0.59 -2.35 -0.11 0.00 0.00 0.00 0.00 19.45 17.58 3kjk n ALA 91 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.50 178.00 3kjk s ARG 92 N -2.38 0.34 0.00 0.00 3.52 -1.26 -0.87 118.95 118.30 3kjk s ARG 92 Ca 0.61 -0.21 -0.00 0.00 -0.13 0.00 0.00 55.73 56.00 3kjk s ARG 92 Cb -0.47 0.14 -0.00 0.00 -1.56 0.00 0.00 34.95 33.06 3kjk s ARG 92 CO 0.58 -0.07 -0.01 0.00 -0.81 0.00 0.00 175.30 174.99 3kjk s ALA 93 N -0.86 0.02 -0.07 6.12 0.00 -0.38 -4.97 121.76 121.62 3kjk s ALA 93 Ca -0.09 -0.14 -0.00 0.00 0.00 0.00 0.00 51.96 51.72 3kjk s ALA 93 Cb -0.05 0.03 0.02 0.00 0.00 0.00 0.00 23.12 23.12 3kjk s ALA 93 CO 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 175.76 175.69 3kjk s VAL 95 N 1.59 0.55 -0.29 0.00 -7.23 -0.47 -4.98 120.40 109.57 3kjk s VAL 95 Ca 0.00 -1.94 -0.14 0.00 -1.81 0.00 0.00 61.98 58.10 3kjk s VAL 95 Cb -0.13 -1.93 -0.04 0.00 0.56 0.00 0.00 36.38 34.84 3kjk s VAL 95 CO -0.04 -0.63 0.30 -0.70 -0.31 0.00 0.00 175.10 173.72 3kjk s GLU 96 N -3.91 3.88 -0.14 4.82 2.12 -1.26 -1.16 118.70 123.04 3kjk s GLU 96 Ca 0.19 -0.21 -0.09 0.00 0.36 0.00 0.00 54.97 55.23 3kjk s GLU 96 Cb 0.06 -3.69 0.05 0.00 0.26 0.00 0.00 34.13 30.81 3kjk s GLU 96 CO -0.00 -0.30 0.34 0.00 -0.54 0.00 0.00 175.26 174.76 3kjk s ALA 97 N 1.94 -0.84 0.54 6.30 0.00 0.64 -4.92 121.76 125.41 3kjk s ALA 97 Ca 0.11 1.20 -0.21 0.00 0.00 0.00 0.00 51.96 53.06 3kjk s ALA 97 Cb -0.16 -0.73 -0.05 0.00 0.00 0.00 0.00 23.12 22.18 3kjk s ALA 97 CO 0.11 -0.21 1.27 1.03 0.00 0.00 0.00 175.76 177.95 3kjk s ARG 98 N 0.98 3.25 0.36 0.00 0.52 -1.26 -3.37 118.95 119.43 3kjk s ARG 98 Ca -0.07 2.01 0.04 0.00 -0.52 0.00 0.00 55.73 57.20 3kjk s ARG 98 Cb -0.07 -2.21 0.04 0.00 0.52 0.00 0.00 34.95 33.23 3kjk s ARG 98 CO -0.07 -1.03 0.33 1.28 0.02 0.00 0.00 175.30 175.82 3kjk n LEU 99 N -1.04 0.00 0.26 2.53 4.77 -1.26 -4.99 117.00 117.27 3kjk n LEU 99 Ca 0.10 -1.78 0.12 0.00 -0.03 0.00 0.00 56.01 54.43 3kjk n LEU 99 Cb 0.47 -0.09 0.70 0.00 -2.33 0.00 0.00 43.42 42.17 3kjk n LEU 99 CO 0.49 -0.51 0.96 0.00 -1.33 0.00 0.00 177.39 177.00 3kjk h ALA 100 N 0.58 1.28 -3.94 -1.18 0.00 -1.96 -3.41 119.26 110.63 3kjk h ALA 100 Ca -0.21 -0.12 -0.57 0.00 0.00 0.00 0.00 54.91 54.01 3kjk h ALA 100 Cb 0.81 -0.02 -0.25 0.00 0.00 0.00 0.00 17.79 18.34 3kjk h ALA 100 CO 0.32 0.16 -0.84 1.03 0.00 0.00 0.00 179.25 179.93 3kjk s ARG 101 N -4.18 1.31 0.45 0.00 0.52 -1.26 -5.05 118.95 110.74 3kjk s ARG 101 Ca -0.03 -1.01 0.19 0.00 -0.52 0.00 0.00 55.73 54.36 3kjk s ARG 101 Cb 0.13 -1.47 1.08 0.00 0.52 0.00 0.00 34.95 35.21 3kjk s ARG 101 CO 0.59 0.37 1.97 -1.35 0.02 0.00 0.00 175.30 176.90 3kjk h PRO 102 N 4.62 0.00 0.00 3.54 0.11 -2.02 -2.62 132.00 135.62 3kjk h PRO 102 Ca -0.44 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.67 3kjk h PRO 102 Cb 1.17 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.28 3kjk h PRO 102 CO 0.42 0.21 0.00 0.39 -0.21 0.00 0.00 178.00 178.82 3kjk n GLU 103 N -4.00 0.08 -2.63 1.05 4.71 -1.26 -4.76 120.64 113.83 3kjk n GLU 103 Ca -0.02 0.11 -0.43 0.00 -0.01 0.00 0.00 57.16 56.81 3kjk n GLU 103 Cb 0.29 -1.60 -0.02 0.00 -1.01 0.00 0.00 31.44 29.10 3kjk n GLU 103 CO 0.00 0.00 0.00 -1.58 0.09 0.00 0.00 177.13 175.64 3kjk s TRP 104 N -3.05 3.23 -0.14 -0.32 0.51 -0.99 -4.92 118.94 113.26 3kjk s TRP 104 Ca 0.12 1.33 0.21 0.00 -2.12 0.00 0.00 56.10 55.64 3kjk s TRP 104 Cb 0.16 -3.45 -0.17 0.00 -0.81 0.00 0.00 33.47 29.20 3kjk s TRP 104 CO 0.51 -0.69 0.71 0.54 -0.51 0.00 0.00 176.95 177.52 3kjk n ARG 105 N 6.55 0.64 -3.75 4.98 5.12 -1.26 -4.58 116.66 124.36 3kjk n ARG 105 Ca 0.12 0.02 -0.13 0.00 -1.93 0.00 0.00 57.85 55.93 3kjk n ARG 105 Cb 0.46 -1.69 -0.11 0.00 -1.16 0.00 0.00 32.46 29.97 3kjk n ARG 105 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 3kjk s VAL 106 N -3.25 -0.00 -0.01 1.55 0.11 -1.26 -1.44 120.40 116.08 3kjk s VAL 106 Ca -0.05 0.01 0.02 0.00 -2.93 0.00 0.00 61.98 59.04 3kjk s VAL 106 Cb 0.11 -0.49 -0.00 0.00 -1.53 0.00 0.00 36.38 34.47 3kjk s VAL 106 CO 0.84 0.01 -0.07 -0.70 -3.33 0.00 0.00 175.10 171.84 3kjk s GLU 107 N 0.31 0.69 -0.09 1.54 2.12 -0.11 -4.14 118.70 119.03 3kjk s GLU 107 Ca -0.01 -0.26 0.02 0.00 0.36 0.00 0.00 54.97 55.08 3kjk s GLU 107 Cb -0.03 -0.67 0.01 0.00 0.26 0.00 0.00 34.13 33.70 3kjk s GLU 107 CO -0.01 0.13 -0.15 0.42 -0.54 0.00 0.00 175.26 175.11 3kjk s ILE 108 N -0.01 1.41 -0.25 -3.70 1.01 -1.26 -0.10 121.20 118.31 3kjk s ILE 108 Ca 0.01 -0.62 -0.05 0.00 0.00 0.00 0.00 60.65 59.98 3kjk s ILE 108 Cb -0.05 -1.28 -0.01 0.00 0.01 0.00 0.00 42.46 41.13 3kjk s ILE 108 CO -0.00 0.42 0.01 -0.75 0.00 0.00 0.00 174.94 174.62 3kjk s LYS 109 N 0.77 3.36 -0.02 2.79 2.20 0.01 -4.45 119.74 124.39 3kjk s LYS 109 Ca -0.12 -0.65 0.02 0.00 -0.36 0.00 0.00 55.97 54.86 3kjk s LYS 109 Cb -0.16 -3.17 -0.03 0.00 -1.51 0.00 0.00 37.83 32.96 3kjk s LYS 109 CO 0.02 -0.26 -0.04 0.42 -0.36 0.00 0.00 175.35 175.13 3kjk s ILE 110 N 1.51 3.88 -0.05 5.43 -1.09 -1.26 -1.73 121.20 127.89 3kjk s ILE 110 Ca 0.05 -0.60 0.04 0.00 -2.23 0.00 0.00 60.65 57.91 3kjk s ILE 110 Cb -0.15 -2.67 0.00 0.00 -1.58 0.00 0.00 42.46 38.06 3kjk s ILE 110 CO -0.00 0.46 -0.16 -0.89 -1.23 0.00 0.00 174.94 173.12 3kjk s THR 111 N -0.97 1.35 0.19 2.92 2.01 -0.67 -1.22 115.64 119.26 3kjk s THR 111 Ca 0.16 -0.66 0.02 0.00 0.31 0.00 0.00 61.69 61.53 3kjk s THR 111 Cb -0.11 -1.17 -0.01 0.00 0.01 0.00 0.00 72.50 71.22 3kjk s THR 111 CO 0.06 0.39 0.21 0.00 -0.69 0.00 0.00 174.62 174.60 3kjk n ALA 112 N 3.28 0.16 -2.78 7.40 0.00 0.77 -1.14 120.51 128.20 3kjk n ALA 112 Ca -0.19 -1.04 -0.16 0.00 0.00 0.00 0.00 53.44 52.06 3kjk n ALA 112 Cb 0.53 0.84 -0.12 0.00 0.00 0.00 0.00 19.45 20.70 3kjk n ALA 112 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 3kjk s VAL 113 N -2.72 0.79 0.63 0.00 -7.23 -0.83 -0.82 120.40 110.22 3kjk s VAL 113 Ca 0.20 -1.13 -0.16 0.00 -1.81 0.00 0.00 61.98 59.09 3kjk s VAL 113 Cb 0.00 -0.80 -0.02 0.00 0.56 0.00 0.00 36.38 36.12 3kjk s VAL 113 CO 0.14 -0.27 1.11 -0.54 -0.31 0.00 0.00 175.10 175.23 3kjk s LYS 114 N -1.55 2.97 0.43 4.82 1.02 -0.33 -4.61 119.74 122.49 3kjk s LYS 114 Ca -0.06 1.42 -0.23 0.00 0.02 0.00 0.00 55.97 57.12 3kjk s LYS 114 Cb -0.10 -1.97 -0.08 0.00 -0.52 0.00 0.00 37.83 35.16 3kjk s LYS 114 CO 0.01 -1.12 1.10 1.03 -0.92 0.00 0.00 175.35 175.45 3kjk s ARG 115 N -3.92 3.95 0.00 1.68 0.52 -0.70 -4.99 118.95 115.49 3kjk s ARG 115 Ca 0.68 1.61 0.29 0.00 -0.52 0.00 0.00 55.73 57.79 3kjk s ARG 115 Cb -0.21 -2.44 1.29 0.00 0.52 0.00 0.00 34.95 34.11 3kjk s ARG 115 CO 0.38 -0.35 1.88 -0.25 0.02 0.00 0.00 175.30 176.97