#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fr5 n ASP 2 N 0.00 0.12 0.00 0.00 8.00 -1.26 -4.78 116.55 118.64 3fr5 n ASP 2 Ca 0.00 0.00 0.05 0.00 0.71 0.00 0.00 54.79 55.55 3fr5 n ASP 2 Cb 0.00 0.02 0.28 0.00 -0.02 0.00 0.00 41.12 41.41 3fr5 n ASP 2 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3fr5 n ALA 3 N -0.10 1.83 1.09 2.24 0.00 -1.26 -0.58 120.51 123.72 3fr5 n ALA 3 Ca 0.00 -0.06 0.12 0.00 0.00 0.00 0.00 53.44 53.50 3fr5 n ALA 3 Cb 0.00 -1.16 0.16 0.00 0.00 0.00 0.00 19.45 18.45 3fr5 n ALA 3 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 3fr5 n PHE 4 N -1.05 0.00 -2.21 0.00 3.72 -1.26 -4.98 117.46 111.68 3fr5 n PHE 4 Ca 0.07 0.00 -0.41 0.00 -0.05 0.00 0.00 57.45 57.06 3fr5 n PHE 4 Cb 0.04 -0.08 -0.03 0.00 -0.94 0.00 0.00 39.48 38.47 3fr5 n PHE 4 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 176.76 176.79 3fr5 s VAL 5 N -2.64 2.97 -2.14 -4.37 1.01 0.25 -4.68 120.40 110.79 3fr5 s VAL 5 Ca 0.18 0.94 0.00 0.00 0.00 0.00 0.00 61.98 63.10 3fr5 s VAL 5 Cb 0.18 -3.60 0.00 0.00 0.00 0.00 0.00 36.38 32.96 3fr5 s VAL 5 CO 0.62 0.21 0.00 0.61 0.00 0.00 0.00 175.10 176.54 3fr5 n GLY 6 N 1.16 0.71 3.11 4.51 0.00 0.51 -4.97 105.19 110.22 3fr5 n GLY 6 Ca 0.01 -2.12 -0.30 0.00 0.00 0.00 0.00 46.02 43.61 3fr5 n GLY 6 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3fr5 s THR 7 N -1.24 1.75 -0.02 2.61 2.01 -1.26 -1.12 115.64 118.37 3fr5 s THR 7 Ca 0.00 -0.80 0.06 0.00 0.31 0.00 0.00 61.69 61.27 3fr5 s THR 7 Cb 0.00 -1.57 -0.01 0.00 0.01 0.00 0.00 72.50 70.92 3fr5 s THR 7 CO 0.00 0.49 -0.21 0.26 -0.69 0.00 0.00 174.62 174.47 3fr5 s TRP 8 N 0.89 1.95 -0.12 4.92 0.52 -0.12 -1.26 118.94 125.73 3fr5 s TRP 8 Ca -0.07 -0.41 0.00 0.00 0.02 0.00 0.00 56.10 55.64 3fr5 s TRP 8 Cb -0.15 -1.27 -0.02 0.00 -1.15 0.00 0.00 33.47 30.89 3fr5 s TRP 8 CO -0.01 -0.07 -0.13 0.21 0.02 0.00 0.00 176.95 176.97 3fr5 s LYS 9 N -0.41 3.28 0.07 4.98 2.20 0.10 0.26 119.74 130.21 3fr5 s LYS 9 Ca 0.06 -0.69 -0.31 0.00 -0.36 0.00 0.00 55.97 54.68 3fr5 s LYS 9 Cb -0.09 -2.60 -0.08 0.00 -1.51 0.00 0.00 37.83 33.55 3fr5 s LYS 9 CO -0.00 0.27 1.62 -1.17 -0.36 0.00 0.00 175.35 175.70 3fr5 s LEU 10 N 0.21 4.36 -0.04 5.43 2.96 -1.12 -0.47 118.68 130.00 3fr5 s LEU 10 Ca -0.08 2.45 0.06 0.00 -0.22 0.00 0.00 54.13 56.33 3fr5 s LEU 10 Cb -0.15 -3.56 -0.09 0.00 0.50 0.00 0.00 46.19 42.89 3fr5 s LEU 10 CO 0.05 -0.86 0.06 1.33 -1.32 0.00 0.00 176.35 175.61 3fr5 n VAL 11 N 4.67 0.28 -3.78 1.68 0.24 0.26 -4.89 118.33 116.80 3fr5 n VAL 11 Ca 0.15 -0.23 -0.09 0.00 -2.04 0.00 0.00 64.34 62.13 3fr5 n VAL 11 Cb 0.41 -0.45 -0.06 0.00 -1.47 0.00 0.00 33.84 32.27 3fr5 n VAL 11 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 3fr5 s SER 12 N -3.43 -0.02 -0.28 -1.34 1.04 -1.17 -5.02 113.70 103.48 3fr5 s SER 12 Ca -0.03 -0.53 -0.18 0.00 0.48 0.00 0.00 55.95 55.69 3fr5 s SER 12 Cb 0.03 0.40 0.10 0.00 0.10 0.00 0.00 66.02 66.64 3fr5 s SER 12 CO 0.26 -0.78 0.81 -0.55 0.98 0.00 0.00 173.24 173.95 3fr5 s SER 13 N -2.84 -0.76 -0.06 7.02 0.15 -1.26 -1.80 113.70 114.15 3fr5 s SER 13 Ca 0.05 1.25 0.03 0.00 0.70 0.00 0.00 55.95 57.97 3fr5 s SER 13 Cb 0.04 1.30 0.01 0.00 -1.71 0.00 0.00 66.02 65.66 3fr5 s SER 13 CO -0.11 -0.20 -0.13 -1.61 1.20 0.00 0.00 173.24 172.40 3fr5 s GLU 14 N 1.32 1.61 -0.57 5.44 8.01 -0.49 -4.83 118.70 129.19 3fr5 s GLU 14 Ca -0.08 -0.43 0.00 0.00 0.01 0.00 0.00 54.97 54.48 3fr5 s GLU 14 Cb -0.05 -1.36 0.00 0.00 -4.31 0.00 0.00 34.13 28.42 3fr5 s GLU 14 CO -0.15 0.07 0.00 0.09 0.01 0.00 0.00 175.26 175.28 3fr5 n ASN 15 N 3.64 -4.28 -0.12 -0.19 3.02 -1.26 -2.21 115.26 113.86 3fr5 n ASN 15 Ca -0.22 0.13 -0.13 0.00 -0.03 0.00 0.00 54.58 54.34 3fr5 n ASN 15 Cb 0.52 -2.25 -0.02 0.00 -0.61 0.00 0.00 39.78 37.42 3fr5 n ASN 15 CO 0.00 0.00 0.00 0.15 -2.62 0.00 0.00 177.26 174.79 3fr5 h PHE 16 N 0.00 1.13 -0.52 3.10 3.57 -1.91 0.20 116.94 122.51 3fr5 h PHE 16 Ca -0.11 -0.33 0.05 0.00 3.53 0.00 0.00 57.97 61.11 3fr5 h PHE 16 Cb 0.56 -0.24 -0.05 0.00 2.79 0.00 0.00 35.95 39.01 3fr5 h PHE 16 CO 0.28 1.16 0.26 0.22 -2.23 0.00 0.00 178.31 178.00 3fr5 h ASP 17 N 0.77 0.36 -0.54 0.41 3.58 -1.94 0.81 116.42 119.86 3fr5 h ASP 17 Ca 0.07 0.03 -0.02 0.00 0.42 0.00 0.00 57.03 57.53 3fr5 h ASP 17 Cb 0.96 -0.03 -0.03 0.00 1.72 0.00 0.00 39.33 41.95 3fr5 h ASP 17 CO 0.09 0.25 0.27 0.44 -2.88 0.00 0.00 179.24 177.41 3fr5 h ASP 18 N 0.50 0.70 -0.25 2.28 3.32 -1.78 -0.21 116.42 120.98 3fr5 h ASP 18 Ca 0.23 -0.12 0.01 0.00 0.02 0.00 0.00 57.03 57.18 3fr5 h ASP 18 Cb 0.15 -0.18 -0.02 0.00 0.22 0.00 0.00 39.33 39.51 3fr5 h ASP 18 CO -0.17 0.62 0.13 0.22 -1.72 0.00 0.00 179.24 178.32 3fr5 h TYR 19 N 0.73 0.24 -0.20 4.55 3.20 -0.14 -1.35 116.97 124.00 3fr5 h TYR 19 Ca 0.19 0.01 0.01 0.00 3.14 0.00 0.00 58.73 62.08 3fr5 h TYR 19 Cb 0.09 -0.07 -0.01 0.00 1.54 0.00 0.00 36.73 38.28 3fr5 h TYR 19 CO -0.01 0.14 0.12 0.52 -1.64 0.00 0.00 178.16 177.29 3fr5 h MET 20 N 0.27 0.24 -0.63 1.82 2.86 -0.58 -0.46 114.93 118.45 3fr5 h MET 20 Ca 0.10 -0.01 0.09 0.00 -2.06 0.00 0.00 59.70 57.82 3fr5 h MET 20 Cb 0.02 -0.05 -0.07 0.00 0.06 0.00 0.00 31.60 31.55 3fr5 h MET 20 CO -0.06 0.16 0.25 -0.22 1.06 0.00 0.00 176.91 178.10 3fr5 h LYS 21 N 0.25 0.43 -0.01 1.72 3.64 -0.75 0.15 116.57 122.00 3fr5 h LYS 21 Ca 0.08 -0.03 -0.06 0.00 -1.27 0.00 0.00 60.65 59.37 3fr5 h LYS 21 Cb -0.01 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 31.71 3fr5 h LYS 21 CO -0.04 0.29 -0.28 1.49 -2.27 0.00 0.00 179.45 178.64 3fr5 h GLU 22 N 0.45 0.01 0.00 1.90 4.57 -0.72 -1.59 114.58 119.21 3fr5 h GLU 22 Ca 0.32 -0.00 -0.07 0.00 -1.18 0.00 0.00 59.36 58.42 3fr5 h GLU 22 Cb 0.38 -0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.96 3fr5 h GLU 22 CO -0.30 0.29 -0.34 0.28 -1.18 0.00 0.00 179.01 177.76 3fr5 h VAL 23 N 0.01 0.89 0.00 0.32 2.07 0.65 -3.46 116.25 116.74 3fr5 h VAL 23 Ca -0.00 -1.36 0.00 0.00 0.82 0.00 0.00 66.70 66.16 3fr5 h VAL 23 Cb 0.50 1.82 0.00 0.00 -1.52 0.00 0.00 31.29 32.09 3fr5 h VAL 23 CO 0.04 0.34 0.00 0.61 0.02 0.00 0.00 177.57 178.57 3fr5 n GLY 24 N 0.02 1.42 3.70 2.17 0.00 -0.50 -5.10 105.19 106.89 3fr5 n GLY 24 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 3fr5 n GLY 24 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3fr5 s VAL 25 N -2.00 4.09 0.89 1.61 1.01 -0.72 -5.01 120.40 120.27 3fr5 s VAL 25 Ca 0.00 1.47 -0.11 0.00 0.00 0.00 0.00 61.98 63.34 3fr5 s VAL 25 Cb 0.00 -3.94 0.13 0.00 0.00 0.00 0.00 36.38 32.56 3fr5 s VAL 25 CO 0.00 0.05 1.11 -0.83 0.00 0.00 0.00 175.10 175.43 3fr5 s GLY 26 N 1.36 1.66 0.25 4.51 0.00 -1.26 -4.50 107.32 109.34 3fr5 s GLY 26 Ca 0.58 0.33 -0.04 0.00 0.00 0.00 0.00 44.72 45.60 3fr5 s GLY 26 CO 0.26 0.76 1.84 -2.75 0.00 0.00 0.00 173.10 173.21 3fr5 h PHE 27 N -1.64 1.01 -0.15 1.90 3.57 -1.98 -1.91 116.94 117.73 3fr5 h PHE 27 Ca -0.46 0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.03 3fr5 h PHE 27 Cb 1.26 -0.32 -0.00 0.00 2.79 0.00 0.00 35.95 39.68 3fr5 h PHE 27 CO 0.50 0.48 -0.06 0.00 -2.23 0.00 0.00 178.31 176.99 3fr5 h ALA 28 N 1.44 0.21 -0.65 2.41 0.00 -1.99 0.95 119.26 121.64 3fr5 h ALA 28 Ca 0.41 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 3fr5 h ALA 28 Cb 0.26 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 3fr5 h ALA 28 CO -0.20 0.00 0.36 1.15 0.00 0.00 0.00 179.25 180.56 3fr5 h THR 29 N -0.01 1.19 -0.54 0.00 2.02 -1.89 -2.56 112.91 111.12 3fr5 h THR 29 Ca 0.04 -0.47 -0.00 0.00 0.77 0.00 0.00 66.41 66.74 3fr5 h THR 29 Cb 0.52 0.31 -0.03 0.00 -1.74 0.00 0.00 68.15 67.22 3fr5 h THR 29 CO 0.02 0.21 0.33 0.03 0.37 0.00 0.00 175.52 176.48 3fr5 h ARG 30 N 0.90 0.74 0.42 6.66 3.08 -0.95 0.12 114.38 125.35 3fr5 h ARG 30 Ca 0.23 -0.07 -0.01 0.00 0.07 0.00 0.00 59.98 60.20 3fr5 h ARG 30 Cb 0.01 -0.15 -0.02 0.00 0.08 0.00 0.00 29.97 29.89 3fr5 h ARG 30 CO -0.04 0.53 -0.35 -0.22 -1.07 0.00 0.00 179.97 178.83 3fr5 h LYS 31 N 0.73 -0.74 -0.17 0.04 3.64 -0.44 0.11 116.57 119.74 3fr5 h LYS 31 Ca 0.19 0.05 -0.16 0.00 -1.27 0.00 0.00 60.65 59.47 3fr5 h LYS 31 Cb -0.01 0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 31.97 3fr5 h LYS 31 CO -0.04 -0.49 -0.56 0.28 -2.27 0.00 0.00 179.45 176.37 3fr5 h VAL 32 N -0.77 1.33 -0.36 2.00 2.07 -1.28 -2.47 116.25 116.78 3fr5 h VAL 32 Ca -0.04 -1.82 -0.05 0.00 0.82 0.00 0.00 66.70 65.62 3fr5 h VAL 32 Cb 0.67 1.80 -0.01 0.00 -1.52 0.00 0.00 31.29 32.22 3fr5 h VAL 32 CO -0.02 0.56 0.04 0.00 0.02 0.00 0.00 177.57 178.18 3fr5 h ALA 33 N 0.99 0.48 -0.77 1.67 0.00 -0.76 -2.52 119.26 118.35 3fr5 h ALA 33 Ca 0.01 -0.22 0.02 0.00 0.00 0.00 0.00 54.91 54.72 3fr5 h ALA 33 Cb 1.09 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.71 3fr5 h ALA 33 CO 0.10 0.20 0.51 0.78 0.00 0.00 0.00 179.25 180.84 3fr5 h GLY 34 N 0.44 1.09 2.00 0.00 0.00 -0.69 -2.64 103.07 103.26 3fr5 h GLY 34 Ca 0.11 -0.39 -0.07 0.00 0.00 0.00 0.00 47.33 46.98 3fr5 h GLY 34 CO 0.01 0.36 -0.32 -0.33 0.00 0.00 0.00 176.54 176.26 3fr5 h MET 35 N 1.00 0.00 -7.15 4.80 2.07 -1.41 -3.46 114.93 110.78 3fr5 h MET 35 Ca 0.29 0.00 -0.52 0.00 -2.07 0.00 0.00 59.70 57.40 3fr5 h MET 35 Cb -0.05 0.00 0.12 0.00 -1.87 0.00 0.00 31.60 29.80 3fr5 h MET 35 CO -0.07 0.32 0.41 0.00 1.07 0.00 0.00 176.91 178.64 3fr5 s ALA 36 N -3.06 2.41 -0.59 6.32 0.00 -0.95 -5.01 121.76 120.89 3fr5 s ALA 36 Ca 0.05 0.80 0.05 0.00 0.00 0.00 0.00 51.96 52.87 3fr5 s ALA 36 Cb 0.07 -3.40 0.20 0.00 0.00 0.00 0.00 23.12 19.98 3fr5 s ALA 36 CO 0.72 -1.37 0.53 1.63 0.00 0.00 0.00 175.76 177.27 3fr5 n LYS 37 N -2.16 1.51 -2.33 0.00 5.02 -1.26 -5.03 118.16 113.92 3fr5 n LYS 37 Ca 0.12 -4.09 -0.36 0.00 -2.02 0.00 0.00 58.31 51.96 3fr5 n LYS 37 Cb 0.51 -2.01 -0.01 0.00 -0.02 0.00 0.00 35.03 33.50 3fr5 n LYS 37 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 3fr5 s PRO 38 N -1.37 3.72 0.18 1.97 0.04 -1.26 -4.72 135.00 133.56 3fr5 s PRO 38 Ca 0.32 1.66 -0.15 0.00 0.04 0.00 0.00 61.00 62.87 3fr5 s PRO 38 Cb 0.05 -2.29 -0.07 0.00 0.04 0.00 0.00 34.50 32.23 3fr5 s PRO 38 CO -0.13 -0.56 0.59 -0.80 0.04 0.00 0.00 177.00 176.15 3fr5 s ASN 39 N -1.55 6.83 -0.19 6.66 0.01 0.12 -2.80 114.94 124.01 3fr5 s ASN 39 Ca 0.65 1.13 0.01 0.00 -0.71 0.00 0.00 52.86 53.95 3fr5 s ASN 39 Cb -0.25 -2.31 0.03 0.00 0.41 0.00 0.00 41.25 39.13 3fr5 s ASN 39 CO 0.30 0.04 -0.18 -0.32 -1.51 0.00 0.00 177.10 175.43 3fr5 s MET 40 N -2.15 2.85 -0.33 -0.60 -2.45 0.14 -0.76 119.30 116.00 3fr5 s MET 40 Ca 0.41 -0.93 0.02 0.00 -1.25 0.00 0.00 55.69 53.95 3fr5 s MET 40 Cb -0.14 -2.63 0.09 0.00 1.25 0.00 0.00 34.83 33.40 3fr5 s MET 40 CO 0.20 -0.28 0.04 0.42 1.05 0.00 0.00 175.02 176.45 3fr5 s ILE 41 N 1.26 2.47 -0.14 10.11 1.01 0.14 -0.94 121.20 135.10 3fr5 s ILE 41 Ca 0.02 -2.09 -0.09 0.00 0.00 0.00 0.00 60.65 58.50 3fr5 s ILE 41 Cb -0.14 -2.70 -0.04 0.00 0.01 0.00 0.00 42.46 39.58 3fr5 s ILE 41 CO -0.11 -0.46 0.15 -0.63 0.00 0.00 0.00 174.94 173.89 3fr5 s ILE 42 N 1.00 5.45 0.12 2.92 1.01 -0.28 -2.50 121.20 128.92 3fr5 s ILE 42 Ca 0.05 0.25 -0.04 0.00 0.00 0.00 0.00 60.65 60.91 3fr5 s ILE 42 Cb -0.20 -3.45 -0.03 0.00 0.01 0.00 0.00 42.46 38.80 3fr5 s ILE 42 CO -0.06 0.55 0.12 -0.94 0.00 0.00 0.00 174.94 174.61 3fr5 s SER 43 N -0.51 0.24 -0.01 3.58 1.04 -0.31 -0.37 113.70 117.37 3fr5 s SER 43 Ca 0.13 -1.00 -0.00 0.00 0.48 0.00 0.00 55.95 55.55 3fr5 s SER 43 Cb -0.12 0.33 0.01 0.00 0.10 0.00 0.00 66.02 66.33 3fr5 s SER 43 CO 0.02 -0.75 0.02 -0.69 0.98 0.00 0.00 173.24 172.81 3fr5 s VAL 44 N -3.98 -0.01 -0.32 5.02 1.01 -1.26 -1.29 120.40 119.57 3fr5 s VAL 44 Ca 0.17 0.03 -0.01 0.00 0.00 0.00 0.00 61.98 62.17 3fr5 s VAL 44 Cb 0.06 -0.03 0.10 0.00 0.00 0.00 0.00 36.38 36.51 3fr5 s VAL 44 CO -0.02 0.01 0.11 0.20 0.00 0.00 0.00 175.10 175.40 3fr5 s ASN 45 N 0.15 3.96 1.80 3.32 0.01 -0.30 -5.02 114.94 118.85 3fr5 s ASN 45 Ca -0.01 -1.69 0.00 0.00 -0.71 0.00 0.00 52.86 50.45 3fr5 s ASN 45 Cb -0.02 -0.84 0.00 0.00 0.41 0.00 0.00 41.25 40.81 3fr5 s ASN 45 CO -0.00 -0.41 0.00 0.61 -1.51 0.00 0.00 177.10 175.79 3fr5 n GLY 46 N 4.77 3.81 0.20 0.66 0.00 -1.26 -2.14 105.19 111.24 3fr5 n GLY 46 Ca -0.01 -0.01 0.12 0.00 0.00 0.00 0.00 46.02 46.12 3fr5 n GLY 46 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3fr5 n ASP 47 N 8.44 1.09 -4.62 1.61 5.68 -1.26 -4.82 116.55 122.67 3fr5 n ASP 47 Ca 0.00 -0.87 -0.40 0.00 -0.50 0.00 0.00 54.79 53.02 3fr5 n ASP 47 Cb 0.00 0.34 -0.08 0.00 -1.14 0.00 0.00 41.12 40.24 3fr5 n ASP 47 CO 0.00 0.00 0.00 -0.69 -1.33 0.00 0.00 177.20 175.18 3fr5 s VAL 48 N -2.68 5.09 -0.07 2.12 1.01 -0.91 -4.25 120.40 120.71 3fr5 s VAL 48 Ca 0.18 0.83 -0.02 0.00 0.00 0.00 0.00 61.98 62.96 3fr5 s VAL 48 Cb 0.18 -3.80 -0.04 0.00 0.00 0.00 0.00 36.38 32.72 3fr5 s VAL 48 CO 0.62 0.11 0.05 -0.63 0.00 0.00 0.00 175.10 175.24 3fr5 s ILE 49 N 2.21 4.66 -0.12 2.22 1.01 0.15 -1.15 121.20 130.19 3fr5 s ILE 49 Ca 0.20 -0.20 0.02 0.00 0.00 0.00 0.00 60.65 60.67 3fr5 s ILE 49 Cb -0.16 -3.02 0.01 0.00 0.01 0.00 0.00 42.46 39.31 3fr5 s ILE 49 CO 0.09 0.54 -0.17 -0.89 0.00 0.00 0.00 174.94 174.52 3fr5 s THR 50 N -0.99 1.61 -0.21 2.92 2.01 -0.41 -0.87 115.64 119.69 3fr5 s THR 50 Ca 0.16 -0.71 -0.00 0.00 0.31 0.00 0.00 61.69 61.45 3fr5 s THR 50 Cb -0.12 -1.46 0.02 0.00 0.01 0.00 0.00 72.50 70.95 3fr5 s THR 50 CO 0.06 0.46 -0.13 -0.63 -0.69 0.00 0.00 174.62 173.69 3fr5 s ILE 51 N 0.96 2.45 -0.02 1.82 1.01 -0.24 -1.16 121.20 126.02 3fr5 s ILE 51 Ca -0.06 -1.01 -0.01 0.00 0.00 0.00 0.00 60.65 59.57 3fr5 s ILE 51 Cb -0.15 -2.16 -0.04 0.00 0.01 0.00 0.00 42.46 40.12 3fr5 s ILE 51 CO -0.02 0.35 0.07 -0.54 0.00 0.00 0.00 174.94 174.80 3fr5 s LYS 52 N 1.30 3.04 -0.09 2.79 1.02 -1.04 -1.15 119.74 125.60 3fr5 s LYS 52 Ca 0.02 -0.48 -0.00 0.00 0.02 0.00 0.00 55.97 55.53 3fr5 s LYS 52 Cb -0.15 -2.84 0.02 0.00 -0.52 0.00 0.00 37.83 34.34 3fr5 s LYS 52 CO -0.08 0.66 -0.05 0.45 -0.92 0.00 0.00 175.35 175.40 3fr5 s SER 53 N -1.59 1.82 -0.04 2.83 0.15 -0.48 -0.69 113.70 115.70 3fr5 s SER 53 Ca 0.21 -0.21 0.04 0.00 0.70 0.00 0.00 55.95 56.69 3fr5 s SER 53 Cb -0.12 -0.67 0.00 0.00 -1.71 0.00 0.00 66.02 63.53 3fr5 s SER 53 CO 0.12 -0.13 -0.15 -1.61 1.20 0.00 0.00 173.24 172.67 3fr5 s GLU 54 N 1.63 1.65 0.20 5.44 2.02 0.06 -0.56 118.70 129.14 3fr5 s GLU 54 Ca 0.02 -0.53 -0.24 0.00 0.02 0.00 0.00 54.97 54.24 3fr5 s GLU 54 Cb -0.13 -1.43 0.05 0.00 0.10 0.00 0.00 34.13 32.72 3fr5 s GLU 54 CO -0.05 0.19 0.86 -1.54 0.02 0.00 0.00 175.26 174.73 3fr5 s SER 55 N 0.17 -0.22 0.54 -0.19 1.04 -1.04 0.14 113.70 114.14 3fr5 s SER 55 Ca -0.06 -0.47 0.32 0.00 0.48 0.00 0.00 55.95 56.22 3fr5 s SER 55 Cb -0.12 0.58 1.41 0.00 0.10 0.00 0.00 66.02 68.00 3fr5 s SER 55 CO 0.02 -1.07 2.01 0.71 0.98 0.00 0.00 173.24 175.90 3fr5 h THR 56 N 2.00 0.24 0.42 2.02 1.35 -1.99 -2.90 112.91 114.05 3fr5 h THR 56 Ca -0.22 -0.59 -0.02 0.00 -0.55 0.00 0.00 66.41 65.02 3fr5 h THR 56 Cb 1.24 1.47 0.00 0.00 -1.73 0.00 0.00 68.15 69.14 3fr5 h THR 56 CO 0.25 0.07 -0.20 0.15 -0.25 0.00 0.00 175.52 175.54 3fr5 h PHE 57 N 0.00 -0.52 -2.32 4.73 3.57 -1.96 -3.48 116.94 116.96 3fr5 h PHE 57 Ca -0.00 -0.01 -0.08 0.00 3.53 0.00 0.00 57.97 61.41 3fr5 h PHE 57 Cb 0.47 0.17 -0.20 0.00 2.79 0.00 0.00 35.95 39.18 3fr5 h PHE 57 CO 0.00 -0.29 0.02 0.21 -2.23 0.00 0.00 178.31 176.02 3fr5 s LYS 58 N -3.50 0.85 -0.20 1.11 2.20 -1.09 -5.12 119.74 113.99 3fr5 s LYS 58 Ca -0.09 0.37 -0.06 0.00 -0.36 0.00 0.00 55.97 55.82 3fr5 s LYS 58 Cb 0.01 0.40 -0.03 0.00 -1.51 0.00 0.00 37.83 36.70 3fr5 s LYS 58 CO 0.28 -0.21 0.04 -0.80 -0.36 0.00 0.00 175.35 174.30 3fr5 s ASN 59 N -0.68 5.24 0.36 1.43 -0.87 -1.26 -2.48 114.94 116.68 3fr5 s ASN 59 Ca -0.08 -0.08 0.04 0.00 -1.57 0.00 0.00 52.86 51.17 3fr5 s ASN 59 Cb -0.03 -1.90 -0.05 0.00 -0.02 0.00 0.00 41.25 39.26 3fr5 s ASN 59 CO 0.06 0.10 0.08 0.42 -2.57 0.00 0.00 177.10 175.18 3fr5 s THR 60 N 0.82 0.95 -0.28 1.60 -4.23 0.27 -4.99 115.64 109.79 3fr5 s THR 60 Ca 0.02 -2.00 -0.21 0.00 -1.18 0.00 0.00 61.69 58.33 3fr5 s THR 60 Cb -0.14 -2.59 0.10 0.00 1.34 0.00 0.00 72.50 71.21 3fr5 s THR 60 CO 0.02 0.00 0.86 -0.70 -0.54 0.00 0.00 174.62 174.26 3fr5 s GLU 61 N -3.83 0.61 0.01 3.99 2.12 -1.26 -1.38 118.70 118.96 3fr5 s GLU 61 Ca 0.30 0.87 0.05 0.00 0.36 0.00 0.00 54.97 56.55 3fr5 s GLU 61 Cb 0.06 0.22 -0.01 0.00 0.26 0.00 0.00 34.13 34.65 3fr5 s GLU 61 CO 0.14 -0.10 -0.14 0.96 -0.54 0.00 0.00 175.26 175.58 3fr5 s ILE 62 N 0.89 1.13 -0.03 -3.70 -4.36 -0.30 -5.00 121.20 109.84 3fr5 s ILE 62 Ca -0.04 -0.75 0.05 0.00 -0.26 0.00 0.00 60.65 59.66 3fr5 s ILE 62 Cb -0.05 -0.97 -0.01 0.00 1.25 0.00 0.00 42.46 42.68 3fr5 s ILE 62 CO -0.10 0.22 -0.19 -0.44 0.24 0.00 0.00 174.94 174.66 3fr5 s SER 63 N -0.61 2.31 0.04 4.36 0.01 -1.26 -1.08 113.70 117.46 3fr5 s SER 63 Ca 0.04 -0.37 -0.27 0.00 1.31 0.00 0.00 55.95 56.66 3fr5 s SER 63 Cb -0.06 -0.43 0.09 0.00 0.21 0.00 0.00 66.02 65.83 3fr5 s SER 63 CO 0.00 0.21 0.86 0.72 0.41 0.00 0.00 173.24 175.44 3fr5 s PHE 64 N -0.25 -0.34 -0.20 2.43 -0.71 -0.05 -4.97 117.98 113.89 3fr5 s PHE 64 Ca 0.02 0.16 -0.03 0.00 -1.04 0.00 0.00 56.93 56.05 3fr5 s PHE 64 Cb -0.09 0.56 -0.01 0.00 -1.21 0.00 0.00 43.02 42.26 3fr5 s PHE 64 CO 0.01 -0.63 -0.06 0.42 -1.34 0.00 0.00 175.22 173.61 3fr5 s ILE 65 N -3.23 3.33 -0.12 -4.49 1.01 -1.26 -0.67 121.20 115.76 3fr5 s ILE 65 Ca 0.06 -0.52 -0.41 0.00 0.00 0.00 0.00 60.65 59.77 3fr5 s ILE 65 Cb -0.01 -2.49 -0.20 0.00 0.01 0.00 0.00 42.46 39.78 3fr5 s ILE 65 CO -0.08 0.45 1.24 0.18 0.00 0.00 0.00 174.94 176.73 3fr5 n LEU 66 N 4.44 0.46 0.00 2.97 4.77 -1.26 -1.37 117.00 127.01 3fr5 n LEU 66 Ca -0.18 1.16 0.00 0.00 -0.03 0.00 0.00 56.01 56.96 3fr5 n LEU 66 Cb 0.51 -0.93 0.00 0.00 -2.33 0.00 0.00 43.42 40.67 3fr5 n LEU 66 CO 0.29 -1.55 0.00 0.61 -1.33 0.00 0.00 177.39 175.41 3fr5 n GLY 67 N 2.25 2.79 3.56 -0.72 0.00 0.65 -4.98 105.19 108.74 3fr5 n GLY 67 Ca 0.23 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.84 3fr5 n GLY 67 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3fr5 s GLN 68 N -0.25 3.62 0.30 1.61 0.74 -0.47 -4.95 119.66 120.26 3fr5 s GLN 68 Ca 0.00 -0.21 -0.29 0.00 0.05 0.00 0.00 55.36 54.91 3fr5 s GLN 68 Cb 0.00 -3.80 -0.10 0.00 1.10 0.00 0.00 33.01 30.21 3fr5 s GLN 68 CO 0.00 -0.60 1.35 -2.00 -0.55 0.00 0.00 175.29 173.49 3fr5 s GLU 69 N 2.29 4.32 0.18 1.67 2.12 -1.26 -4.68 118.70 123.34 3fr5 s GLU 69 Ca 0.17 2.25 0.01 0.00 0.36 0.00 0.00 54.97 57.76 3fr5 s GLU 69 Cb -0.16 -3.08 -0.05 0.00 0.26 0.00 0.00 34.13 31.10 3fr5 s GLU 69 CO 0.13 -0.27 0.03 -0.59 -0.54 0.00 0.00 175.26 174.01 3fr5 s PHE 70 N -0.76 1.22 -0.03 5.30 -0.71 -0.53 -4.95 117.98 117.52 3fr5 s PHE 70 Ca 0.52 -1.09 -0.22 0.00 -1.04 0.00 0.00 56.93 55.11 3fr5 s PHE 70 Cb -0.40 -0.69 -0.05 0.00 -1.21 0.00 0.00 43.02 40.66 3fr5 s PHE 70 CO 0.50 -0.29 0.64 -0.51 -1.34 0.00 0.00 175.22 174.22 3fr5 s ASP 71 N -3.18 6.98 -0.03 1.98 1.01 -1.26 -1.01 116.67 121.16 3fr5 s ASP 71 Ca 0.27 1.17 0.07 0.00 0.71 0.00 0.00 52.55 54.77 3fr5 s ASP 71 Cb 0.07 -2.38 -0.02 0.00 1.01 0.00 0.00 42.92 41.59 3fr5 s ASP 71 CO 0.06 0.01 -0.24 -0.70 0.21 0.00 0.00 175.17 174.50 3fr5 s GLU 72 N 0.24 2.07 -0.32 8.23 2.12 -0.72 -4.94 118.70 125.40 3fr5 s GLU 72 Ca 0.34 -0.88 -0.10 0.00 0.36 0.00 0.00 54.97 54.69 3fr5 s GLU 72 Cb -0.18 -1.95 -0.01 0.00 0.26 0.00 0.00 34.13 32.25 3fr5 s GLU 72 CO 0.17 0.50 0.17 0.08 -0.54 0.00 0.00 175.26 175.65 3fr5 s VAL 73 N -0.50 4.76 0.76 3.70 1.01 -1.26 -2.13 120.40 126.73 3fr5 s VAL 73 Ca 0.07 -0.37 -0.09 0.00 0.00 0.00 0.00 61.98 61.60 3fr5 s VAL 73 Cb -0.10 -3.43 0.07 0.00 0.00 0.00 0.00 36.38 32.93 3fr5 s VAL 73 CO -0.00 0.05 1.09 0.42 0.00 0.00 0.00 175.10 176.66 3fr5 s THR 74 N 1.64 2.15 0.33 3.92 -4.23 -0.59 -4.91 115.64 113.94 3fr5 s THR 74 Ca 0.05 -0.16 0.32 0.00 -1.18 0.00 0.00 61.69 60.73 3fr5 s THR 74 Cb -0.17 -3.00 0.34 0.00 1.34 0.00 0.00 72.50 71.02 3fr5 s THR 74 CO 0.07 0.00 2.07 0.00 -0.54 0.00 0.00 174.62 176.22 3fr5 h ALA 75 N -0.82 1.11 -0.87 3.99 0.00 -1.99 -0.21 119.26 120.47 3fr5 h ALA 75 Ca -0.45 -0.07 -0.46 0.00 0.00 0.00 0.00 54.91 53.93 3fr5 h ALA 75 Cb 1.32 -0.01 -0.27 0.00 0.00 0.00 0.00 17.79 18.83 3fr5 h ALA 75 CO 0.62 0.09 0.52 -0.40 0.00 0.00 0.00 179.25 180.08 3fr5 n ASP 76 N -3.34 3.74 -2.44 0.00 5.75 -1.26 -4.93 116.55 114.06 3fr5 n ASP 76 Ca -0.01 -3.66 -0.08 0.00 -0.01 0.00 0.00 54.79 51.03 3fr5 n ASP 76 Cb 0.25 -0.81 -0.00 0.00 -1.03 0.00 0.00 41.12 39.53 3fr5 n ASP 76 CO 0.00 0.00 0.00 0.47 -0.11 0.00 0.00 177.20 177.56 3fr5 n ASP 77 N -1.13 -2.86 -4.82 -1.12 8.00 -0.09 -4.95 116.55 109.58 3fr5 n ASP 77 Ca 0.55 0.30 -0.33 0.00 0.71 0.00 0.00 54.79 56.02 3fr5 n ASP 77 Cb 1.49 -2.49 -0.07 0.00 -0.02 0.00 0.00 41.12 40.04 3fr5 n ASP 77 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 3fr5 s ARG 78 N -4.98 4.20 -0.37 -1.24 0.52 -1.26 -4.79 118.95 111.03 3fr5 s ARG 78 Ca 0.00 1.14 -0.04 0.00 -0.52 0.00 0.00 55.73 56.31 3fr5 s ARG 78 Cb 0.00 -2.18 0.07 0.00 0.52 0.00 0.00 34.95 33.37 3fr5 s ARG 78 CO 0.00 -0.06 0.14 0.15 0.02 0.00 0.00 175.30 175.54 3fr5 s LYS 79 N -3.18 2.35 0.25 3.54 1.02 -1.26 -1.55 119.74 120.92 3fr5 s LYS 79 Ca 0.62 -1.47 0.11 0.00 0.02 0.00 0.00 55.97 55.25 3fr5 s LYS 79 Cb -0.10 -3.48 -0.05 0.00 -0.52 0.00 0.00 37.83 33.68 3fr5 s LYS 79 CO 0.14 -0.84 -0.20 0.14 -0.92 0.00 0.00 175.35 173.67 3fr5 s VAL 80 N 1.27 2.32 -0.25 3.17 -7.23 -0.90 -4.83 120.40 113.95 3fr5 s VAL 80 Ca 0.02 -2.31 -0.14 0.00 -1.81 0.00 0.00 61.98 57.74 3fr5 s VAL 80 Cb -0.21 -2.22 -0.04 0.00 0.56 0.00 0.00 36.38 34.47 3fr5 s VAL 80 CO -0.01 -0.39 0.33 -0.54 -0.31 0.00 0.00 175.10 174.18 3fr5 s LYS 81 N -3.39 4.07 -0.08 4.82 -0.14 0.15 -1.75 119.74 123.42 3fr5 s LYS 81 Ca 0.27 0.01 0.01 0.00 -1.36 0.00 0.00 55.97 54.90 3fr5 s LYS 81 Cb -0.05 -3.60 -0.03 0.00 -1.68 0.00 0.00 37.83 32.47 3fr5 s LYS 81 CO 0.13 -0.14 -0.09 -1.12 -0.76 0.00 0.00 175.35 173.37 3fr5 s SER 82 N 1.37 4.46 -0.29 2.83 0.01 -0.18 -0.78 113.70 121.13 3fr5 s SER 82 Ca 0.14 -0.09 -0.03 0.00 1.31 0.00 0.00 55.95 57.28 3fr5 s SER 82 Cb -0.15 -1.18 0.11 0.00 0.21 0.00 0.00 66.02 65.02 3fr5 s SER 82 CO 0.08 0.33 0.19 -0.89 0.41 0.00 0.00 173.24 173.37 3fr5 s THR 83 N -0.61 -0.20 -0.20 1.44 2.01 0.18 -1.45 115.64 116.82 3fr5 s THR 83 Ca 0.09 -0.64 -0.15 0.00 0.31 0.00 0.00 61.69 61.30 3fr5 s THR 83 Cb -0.12 -0.97 -0.04 0.00 0.01 0.00 0.00 72.50 71.38 3fr5 s THR 83 CO 0.02 -0.62 0.35 -0.63 -0.69 0.00 0.00 174.62 173.04 3fr5 s ILE 84 N 2.20 5.24 0.30 1.82 1.01 -1.26 -2.13 121.20 128.38 3fr5 s ILE 84 Ca 0.09 0.60 0.05 0.00 0.00 0.00 0.00 60.65 61.39 3fr5 s ILE 84 Cb -0.15 -3.68 -0.06 0.00 0.01 0.00 0.00 42.46 38.58 3fr5 s ILE 84 CO -0.35 0.29 0.01 0.42 0.00 0.00 0.00 174.94 175.31 3fr5 s THR 85 N 1.11 1.33 -0.19 2.92 -4.23 -0.69 -0.26 115.64 115.64 3fr5 s THR 85 Ca 0.17 -2.04 -0.03 0.00 -1.18 0.00 0.00 61.69 58.60 3fr5 s THR 85 Cb -0.14 -2.62 -0.02 0.00 1.34 0.00 0.00 72.50 71.06 3fr5 s THR 85 CO 0.07 -0.15 -0.05 -0.22 -0.54 0.00 0.00 174.62 173.73 3fr5 s LEU 86 N -3.45 2.98 -0.15 4.79 2.96 -1.26 -1.55 118.68 123.00 3fr5 s LEU 86 Ca 0.33 -0.30 -0.04 0.00 -0.22 0.00 0.00 54.13 53.90 3fr5 s LEU 86 Cb 0.07 -1.74 0.05 0.00 0.50 0.00 0.00 46.19 45.08 3fr5 s LEU 86 CO 0.13 0.06 0.07 -0.62 -1.32 0.00 0.00 176.35 174.67 3fr5 s ASP 87 N 1.00 2.23 -1.51 3.68 3.68 -0.63 -4.87 116.67 120.24 3fr5 s ASP 87 Ca 0.00 -0.52 -0.14 0.00 2.13 0.00 0.00 52.55 54.02 3fr5 s ASP 87 Cb -0.15 -0.31 0.11 0.00 -1.45 0.00 0.00 42.92 41.13 3fr5 s ASP 87 CO 0.00 -0.32 0.71 0.61 0.13 0.00 0.00 175.17 176.31 3fr5 n GLY 88 N 5.23 -0.47 2.28 2.66 0.00 -1.26 -0.79 105.19 112.84 3fr5 n GLY 88 Ca -0.07 0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.08 3fr5 n GLY 88 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3fr5 n GLY 89 N -1.35 0.72 3.56 -0.02 0.00 -1.26 -5.05 105.19 101.79 3fr5 n GLY 89 Ca 0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.72 3fr5 n GLY 89 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3fr5 s VAL 90 N -2.82 3.96 -0.32 1.61 1.01 0.03 -4.60 120.40 119.27 3fr5 s VAL 90 Ca 0.00 -0.35 -0.19 0.00 0.00 0.00 0.00 61.98 61.43 3fr5 s VAL 90 Cb 0.00 -2.70 -0.01 0.00 0.00 0.00 0.00 36.38 33.68 3fr5 s VAL 90 CO 0.00 0.54 0.58 -0.76 0.00 0.00 0.00 175.10 175.46 3fr5 s LEU 91 N -0.16 4.20 -0.26 3.92 1.43 -0.47 -1.61 118.68 125.74 3fr5 s LEU 91 Ca 0.03 0.26 -0.09 0.00 -1.03 0.00 0.00 54.13 53.31 3fr5 s LEU 91 Cb -0.13 -2.73 -0.04 0.00 0.03 0.00 0.00 46.19 43.33 3fr5 s LEU 91 CO 0.02 -0.48 0.12 -0.69 0.23 0.00 0.00 176.35 175.55 3fr5 s VAL 92 N 2.54 4.74 -0.18 -1.59 1.01 -0.59 -0.78 120.40 125.55 3fr5 s VAL 92 Ca 0.23 -0.03 -0.05 0.00 0.00 0.00 0.00 61.98 62.13 3fr5 s VAL 92 Cb -0.15 -3.23 -0.03 0.00 0.00 0.00 0.00 36.38 32.97 3fr5 s VAL 92 CO 0.12 0.31 -0.01 -2.28 0.00 0.00 0.00 175.10 173.25 3fr5 s HIS 93 N 1.58 3.06 -0.06 5.22 2.46 0.33 -1.71 115.29 126.17 3fr5 s HIS 93 Ca 0.06 -0.33 0.06 0.00 0.47 0.00 0.00 55.06 55.33 3fr5 s HIS 93 Cb -0.15 -2.03 -0.01 0.00 -0.13 0.00 0.00 32.58 30.26 3fr5 s HIS 93 CO 0.06 -0.11 -0.24 0.08 -2.47 0.00 0.00 174.74 172.06 3fr5 s VAL 94 N 0.66 2.11 -0.18 0.89 1.01 -0.91 -1.55 120.40 122.42 3fr5 s VAL 94 Ca -0.01 -1.05 -0.02 0.00 0.00 0.00 0.00 61.98 60.91 3fr5 s VAL 94 Cb -0.14 -1.77 -0.01 0.00 0.00 0.00 0.00 36.38 34.46 3fr5 s VAL 94 CO 0.02 0.57 -0.09 -1.10 0.00 0.00 0.00 175.10 174.50 3fr5 s GLN 95 N -0.13 3.37 -0.07 2.72 -0.21 -0.98 0.51 119.66 124.88 3fr5 s GLN 95 Ca -0.05 -0.66 0.05 0.00 0.02 0.00 0.00 55.36 54.72 3fr5 s GLN 95 Cb -0.14 -2.83 -0.01 0.00 1.00 0.00 0.00 33.01 31.03 3fr5 s GLN 95 CO 0.04 -0.02 -0.21 0.15 -2.12 0.00 0.00 175.29 173.13 3fr5 s LYS 96 N 0.97 2.68 -0.29 2.91 1.02 0.04 -2.30 119.74 124.78 3fr5 s LYS 96 Ca -0.01 -0.83 -0.14 0.00 0.02 0.00 0.00 55.97 55.00 3fr5 s LYS 96 Cb -0.15 -2.27 0.14 0.00 -0.52 0.00 0.00 37.83 35.03 3fr5 s LYS 96 CO -0.00 0.39 0.87 1.67 -0.92 0.00 0.00 175.35 177.35 3fr5 s TRP 97 N -0.17 -0.86 -1.27 3.18 -2.14 -0.78 0.31 118.94 117.21 3fr5 s TRP 97 Ca -0.02 1.57 0.00 0.00 2.66 0.00 0.00 56.10 60.30 3fr5 s TRP 97 Cb -0.14 0.51 0.00 0.00 -3.10 0.00 0.00 33.47 30.75 3fr5 s TRP 97 CO 0.04 -0.42 0.00 -0.25 -2.66 0.00 0.00 176.95 173.65 3fr5 n ASP 98 N 4.63 -4.41 -0.12 -2.66 8.00 -1.26 -0.67 116.55 120.06 3fr5 n ASP 98 Ca -0.14 0.07 -0.02 0.00 0.71 0.00 0.00 54.79 55.42 3fr5 n ASP 98 Cb 0.54 -3.48 -0.01 0.00 -0.02 0.00 0.00 41.12 38.16 3fr5 n ASP 98 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3fr5 n GLY 99 N -1.07 0.46 3.95 0.44 0.00 -1.26 -5.02 105.19 102.70 3fr5 n GLY 99 Ca -0.16 -0.16 -0.25 0.00 0.00 0.00 0.00 46.02 45.45 3fr5 n GLY 99 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3fr5 s LYS 100 N -1.10 3.44 -0.03 1.61 1.02 0.16 -5.13 119.74 119.71 3fr5 s LYS 100 Ca 0.00 -0.63 -0.04 0.00 0.02 0.00 0.00 55.97 55.32 3fr5 s LYS 100 Cb 0.00 -2.94 0.01 0.00 -0.52 0.00 0.00 37.83 34.38 3fr5 s LYS 100 CO 0.00 0.49 0.10 0.45 -0.92 0.00 0.00 175.35 175.47 3fr5 s SER 101 N -3.44 -0.07 -0.00 2.83 0.15 -1.26 -1.87 113.70 110.03 3fr5 s SER 101 Ca 0.35 0.12 -0.03 0.00 0.70 0.00 0.00 55.95 57.08 3fr5 s SER 101 Cb -0.10 0.21 -0.00 0.00 -1.71 0.00 0.00 66.02 64.42 3fr5 s SER 101 CO 0.29 -0.10 0.06 0.28 1.20 0.00 0.00 173.24 174.97 3fr5 s THR 102 N -0.22 0.06 -0.05 6.45 -1.32 -0.97 -4.52 115.64 115.07 3fr5 s THR 102 Ca -0.03 -0.51 0.03 0.00 -1.21 0.00 0.00 61.69 59.97 3fr5 s THR 102 Cb -0.02 -0.26 0.00 0.00 -1.51 0.00 0.00 72.50 70.71 3fr5 s THR 102 CO 0.00 -0.28 -0.14 -0.89 -2.21 0.00 0.00 174.62 171.10 3fr5 s THR 103 N -0.90 1.23 -0.19 5.08 2.01 -0.89 -2.32 115.64 119.66 3fr5 s THR 103 Ca -0.10 -0.58 0.01 0.00 0.31 0.00 0.00 61.69 61.34 3fr5 s THR 103 Cb -0.06 -1.08 0.03 0.00 0.01 0.00 0.00 72.50 71.40 3fr5 s THR 103 CO 0.00 0.37 -0.18 -0.63 -0.69 0.00 0.00 174.62 173.49 3fr5 s ILE 104 N 0.29 2.00 -0.09 1.82 1.01 -0.60 -1.53 121.20 124.10 3fr5 s ILE 104 Ca -0.08 -0.99 -0.00 0.00 0.00 0.00 0.00 60.65 59.58 3fr5 s ILE 104 Cb -0.13 -1.86 -0.03 0.00 0.01 0.00 0.00 42.46 40.46 3fr5 s ILE 104 CO 0.03 0.45 -0.06 -0.54 0.00 0.00 0.00 174.94 174.81 3fr5 s LYS 105 N 1.29 2.95 -0.13 2.79 1.02 -0.34 -0.51 119.74 126.81 3fr5 s LYS 105 Ca 0.03 -0.53 0.03 0.00 0.02 0.00 0.00 55.97 55.51 3fr5 s LYS 105 Cb -0.14 -2.67 0.01 0.00 -0.52 0.00 0.00 37.83 34.51 3fr5 s LYS 105 CO -0.12 0.58 -0.22 1.03 -0.92 0.00 0.00 175.35 175.70 3fr5 s ARG 106 N -0.58 3.02 0.13 1.68 0.52 0.04 -0.69 118.95 123.08 3fr5 s ARG 106 Ca 0.09 -0.86 0.05 0.00 -0.52 0.00 0.00 55.73 54.49 3fr5 s ARG 106 Cb -0.12 -2.42 -0.04 0.00 0.52 0.00 0.00 34.95 32.89 3fr5 s ARG 106 CO 0.02 0.01 -0.11 -1.59 0.02 0.00 0.00 175.30 173.65 3fr5 s LYS 107 N 0.75 1.03 -0.19 3.54 -2.85 0.12 -1.37 119.74 120.77 3fr5 s LYS 107 Ca -0.09 -1.35 -0.13 0.00 -1.00 0.00 0.00 55.97 53.41 3fr5 s LYS 107 Cb -0.16 -0.72 -0.05 0.00 -2.06 0.00 0.00 37.83 34.85 3fr5 s LYS 107 CO -0.01 0.11 0.24 1.03 0.10 0.00 0.00 175.35 176.83 3fr5 s ARG 108 N -3.26 4.19 -0.15 1.78 1.81 -1.26 0.26 118.95 122.32 3fr5 s ARG 108 Ca 0.13 -0.04 -0.03 0.00 -1.72 0.00 0.00 55.73 54.07 3fr5 s ARG 108 Cb -0.01 -3.46 0.05 0.00 -0.45 0.00 0.00 34.95 31.08 3fr5 s ARG 108 CO 0.02 0.18 0.04 -2.00 -0.68 0.00 0.00 175.30 172.85 3fr5 s GLU 109 N 0.68 0.47 4.33 3.54 2.12 -0.06 -4.96 118.70 124.82 3fr5 s GLU 109 Ca 0.13 -0.18 0.00 0.00 0.36 0.00 0.00 54.97 55.28 3fr5 s GLU 109 Cb -0.13 -1.70 0.00 0.00 0.26 0.00 0.00 34.13 32.56 3fr5 s GLU 109 CO 0.03 -0.56 0.00 -0.25 -0.54 0.00 0.00 175.26 173.95 3fr5 n ASP 110 N 5.14 0.00 -1.13 -1.70 8.00 -1.26 0.68 116.55 126.28 3fr5 n ASP 110 Ca -0.08 0.00 0.02 0.00 0.71 0.00 0.00 54.79 55.44 3fr5 n ASP 110 Cb 0.48 0.00 0.24 0.00 -0.02 0.00 0.00 41.12 41.83 3fr5 n ASP 110 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 3fr5 n ASP 111 N 7.05 3.53 -4.72 -2.24 5.75 -1.26 -4.98 116.55 119.68 3fr5 n ASP 111 Ca 0.00 -3.30 -0.23 0.00 -0.01 0.00 0.00 54.79 51.25 3fr5 n ASP 111 Cb 0.00 -0.60 -0.06 0.00 -1.03 0.00 0.00 41.12 39.43 3fr5 n ASP 111 CO 0.00 0.00 0.00 -0.54 -0.11 0.00 0.00 177.20 176.55 3fr5 s LYS 112 N -3.00 2.56 -0.22 0.11 1.02 0.22 -4.32 119.74 116.11 3fr5 s LYS 112 Ca 0.45 -1.24 -0.02 0.00 0.02 0.00 0.00 55.97 55.18 3fr5 s LYS 112 Cb 0.38 -2.35 0.01 0.00 -0.52 0.00 0.00 37.83 35.35 3fr5 s LYS 112 CO 0.06 0.39 -0.08 -1.17 -0.92 0.00 0.00 175.35 173.64 3fr5 s LEU 113 N -3.67 2.87 -0.16 3.17 2.96 -0.56 -0.88 118.68 122.41 3fr5 s LEU 113 Ca 0.32 -0.61 -0.01 0.00 -0.22 0.00 0.00 54.13 53.60 3fr5 s LEU 113 Cb -0.07 -1.67 -0.01 0.00 0.50 0.00 0.00 46.19 44.94 3fr5 s LEU 113 CO 0.22 -0.06 -0.10 -0.69 -1.32 0.00 0.00 176.35 174.40 3fr5 s VAL 114 N 1.39 3.14 -0.18 1.68 1.01 0.14 -1.06 120.40 126.53 3fr5 s VAL 114 Ca 0.04 -0.61 -0.01 0.00 0.00 0.00 0.00 61.98 61.40 3fr5 s VAL 114 Cb -0.15 -2.36 0.00 0.00 0.00 0.00 0.00 36.38 33.88 3fr5 s VAL 114 CO -0.05 0.50 -0.14 -0.69 0.00 0.00 0.00 175.10 174.72 3fr5 s VAL 115 N 0.70 2.69 -0.20 2.92 1.01 0.43 0.12 120.40 128.08 3fr5 s VAL 115 Ca -0.05 -0.74 -0.02 0.00 0.00 0.00 0.00 61.98 61.17 3fr5 s VAL 115 Cb -0.15 -2.16 0.00 0.00 0.00 0.00 0.00 36.38 34.07 3fr5 s VAL 115 CO 0.02 0.50 -0.11 -0.70 0.00 0.00 0.00 175.10 174.81 3fr5 s GLU 116 N 1.10 3.23 -0.10 2.72 2.12 0.13 -0.55 118.70 127.35 3fr5 s GLU 116 Ca 0.00 -0.71 -0.00 0.00 0.36 0.00 0.00 54.97 54.62 3fr5 s GLU 116 Cb -0.14 -2.80 -0.03 0.00 0.26 0.00 0.00 34.13 31.42 3fr5 s GLU 116 CO -0.04 -0.16 -0.08 0.00 -0.54 0.00 0.00 175.26 174.44 3fr5 s VAL 118 N -0.32 0.19 -0.12 0.00 1.01 -0.58 -0.69 120.40 119.88 3fr5 s VAL 118 Ca 0.04 0.16 -0.01 0.00 0.00 0.00 0.00 61.98 62.17 3fr5 s VAL 118 Cb -0.13 -0.34 0.04 0.00 0.00 0.00 0.00 36.38 35.96 3fr5 s VAL 118 CO 0.02 0.19 -0.02 -0.32 0.00 0.00 0.00 175.10 174.97 3fr5 s MET 119 N 1.54 0.99 6.36 2.72 1.75 -0.22 -2.10 119.30 130.34 3fr5 s MET 119 Ca -0.02 -0.20 0.00 0.00 -1.25 0.00 0.00 55.69 54.21 3fr5 s MET 119 Cb -0.13 -1.54 0.00 0.00 2.84 0.00 0.00 34.83 36.00 3fr5 s MET 119 CO -0.03 -0.39 0.00 1.63 -0.65 0.00 0.00 175.02 175.58 3fr5 n LYS 120 N 5.03 0.00 -0.15 4.11 5.02 -1.26 -0.89 118.16 130.01 3fr5 n LYS 120 Ca -0.10 0.00 0.08 0.00 -2.02 0.00 0.00 58.31 56.28 3fr5 n LYS 120 Cb 0.49 0.00 0.26 0.00 -0.02 0.00 0.00 35.03 35.76 3fr5 n LYS 120 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3fr5 n GLY 121 N 0.00 0.64 3.48 0.72 0.00 -1.26 -4.87 105.19 103.90 3fr5 n GLY 121 Ca 0.00 -0.43 -0.35 0.00 0.00 0.00 0.00 46.02 45.24 3fr5 n GLY 121 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3fr5 s VAL 122 N -1.61 4.16 -0.01 1.61 1.01 -0.07 -5.08 120.40 120.41 3fr5 s VAL 122 Ca 0.29 -0.24 0.06 0.00 0.00 0.00 0.00 61.98 62.09 3fr5 s VAL 122 Cb 0.15 -2.89 -0.03 0.00 0.00 0.00 0.00 36.38 33.62 3fr5 s VAL 122 CO 0.22 0.42 -0.20 -0.89 0.00 0.00 0.00 175.10 174.65 3fr5 s THR 123 N 0.97 2.62 -0.01 3.92 2.01 -1.26 -1.06 115.64 122.82 3fr5 s THR 123 Ca 0.02 -1.03 0.02 0.00 0.31 0.00 0.00 61.69 61.02 3fr5 s THR 123 Cb -0.14 -2.02 -0.00 0.00 0.01 0.00 0.00 72.50 70.34 3fr5 s THR 123 CO 0.02 0.49 -0.08 -0.55 -0.69 0.00 0.00 174.62 173.81 3fr5 s SER 124 N -0.96 0.99 -0.14 3.53 0.15 0.13 -4.79 113.70 112.62 3fr5 s SER 124 Ca 0.12 -0.15 0.02 0.00 0.70 0.00 0.00 55.95 56.64 3fr5 s SER 124 Cb -0.10 -0.16 0.01 0.00 -1.71 0.00 0.00 66.02 64.05 3fr5 s SER 124 CO 0.02 0.08 -0.21 -0.89 1.20 0.00 0.00 173.24 173.44 3fr5 s THR 125 N -0.05 2.13 0.02 6.45 2.01 -0.94 0.32 115.64 125.57 3fr5 s THR 125 Ca 0.01 -0.96 0.07 0.00 0.31 0.00 0.00 61.69 61.13 3fr5 s THR 125 Cb -0.05 -1.85 -0.02 0.00 0.01 0.00 0.00 72.50 70.59 3fr5 s THR 125 CO -0.00 0.55 -0.22 -0.13 -0.69 0.00 0.00 174.62 174.13 3fr5 s ARG 126 N 0.81 1.58 -0.05 4.92 0.52 0.29 -1.40 118.95 125.62 3fr5 s ARG 126 Ca -0.07 -0.88 0.04 0.00 -0.52 0.00 0.00 55.73 54.30 3fr5 s ARG 126 Cb -0.16 -1.63 -0.02 0.00 0.52 0.00 0.00 34.95 33.67 3fr5 s ARG 126 CO -0.02 0.43 -0.17 0.08 0.02 0.00 0.00 175.30 175.64 3fr5 s VAL 127 N -0.67 2.79 0.01 3.52 1.01 -0.74 -0.43 120.40 125.89 3fr5 s VAL 127 Ca 0.08 -0.82 0.05 0.00 0.00 0.00 0.00 61.98 61.30 3fr5 s VAL 127 Cb -0.09 -2.07 -0.02 0.00 0.00 0.00 0.00 36.38 34.20 3fr5 s VAL 127 CO 0.01 0.58 -0.16 -0.31 0.00 0.00 0.00 175.10 175.22 3fr5 s TYR 128 N -0.58 1.43 0.14 5.22 1.51 -0.22 -0.57 117.35 124.28 3fr5 s TYR 128 Ca 0.08 -0.31 0.10 0.00 -1.01 0.00 0.00 57.07 55.93 3fr5 s TYR 128 Cb -0.11 -0.89 -0.04 0.00 -0.11 0.00 0.00 41.96 40.81 3fr5 s TYR 128 CO 0.01 0.02 -0.22 -1.21 -1.11 0.00 0.00 175.55 173.03 3fr5 s GLU 129 N -0.76 1.30 0.37 -0.62 2.02 0.38 -1.50 118.70 119.89 3fr5 s GLU 129 Ca 0.05 -1.34 -0.25 0.00 0.02 0.00 0.00 54.97 53.45 3fr5 s GLU 129 Cb -0.07 -1.59 -0.12 0.00 0.10 0.00 0.00 34.13 32.45 3fr5 s GLU 129 CO 0.00 0.35 0.91 0.54 0.02 0.00 0.00 175.26 177.09 3fr5 n ARG 130 N 0.69 1.17 0.00 1.61 1.74 -1.26 0.00 116.66 120.61 3fr5 n ARG 130 Ca -0.16 0.42 0.06 0.00 -0.77 0.00 0.00 57.85 57.39 3fr5 n ARG 130 Cb 0.55 -1.85 0.33 0.00 -1.02 0.00 0.00 32.46 30.47 3fr5 n ARG 130 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11