#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hfr n GLY 2 N 0.00 1.14 3.77 7.55 0.00 0.29 -5.05 105.19 112.89 1hfr n GLY 2 Ca 0.00 -1.47 -0.38 0.00 0.00 0.00 0.00 46.02 44.17 1hfr n GLY 2 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1hfr s SER 3 N -1.00 6.29 -0.18 1.61 0.01 -1.26 -4.80 113.70 114.37 1hfr s SER 3 Ca 0.00 2.46 -0.02 0.00 1.31 0.00 0.00 55.95 59.70 1hfr s SER 3 Cb 0.00 -2.62 -0.00 0.00 0.21 0.00 0.00 66.02 63.60 1hfr s SER 3 CO 0.00 -0.85 -0.10 -0.22 0.41 0.00 0.00 173.24 172.48 1hfr s LEU 4 N -2.66 2.69 0.08 2.44 2.96 -1.26 0.22 118.68 123.14 1hfr s LEU 4 Ca 0.59 -0.42 0.02 0.00 -0.22 0.00 0.00 54.13 54.10 1hfr s LEU 4 Cb -0.33 -1.65 -0.04 0.00 0.50 0.00 0.00 46.19 44.68 1hfr s LEU 4 CO 0.42 0.04 -0.07 0.20 -1.32 0.00 0.00 176.35 175.62 1hfr s ASN 5 N 1.07 1.02 0.14 3.68 0.01 -0.55 -3.20 114.94 117.12 1hfr s ASN 5 Ca 0.00 -0.83 0.11 0.00 -0.71 0.00 0.00 52.86 51.43 1hfr s ASN 5 Cb -0.15 0.07 -0.04 0.00 0.41 0.00 0.00 41.25 41.55 1hfr s ASN 5 CO -0.02 -0.37 -0.25 0.00 -1.51 0.00 0.00 177.10 174.95 1hfr s ILE 7 N -1.26 -0.09 -0.02 0.00 2.07 -1.09 -0.81 121.20 120.01 1hfr s ILE 7 Ca 0.15 0.26 -0.14 0.00 -1.41 0.00 0.00 60.65 59.51 1hfr s ILE 7 Cb -0.09 -0.16 0.02 0.00 0.13 0.00 0.00 42.46 42.36 1hfr s ILE 7 CO 0.07 0.11 0.29 0.54 -1.91 0.00 0.00 174.94 174.03 1hfr s VAL 8 N 1.41 0.06 -0.20 4.00 0.11 -1.01 -4.52 120.40 120.24 1hfr s VAL 8 Ca -0.06 -0.48 -0.00 0.00 -2.93 0.00 0.00 61.98 58.52 1hfr s VAL 8 Cb -0.12 -0.58 0.02 0.00 -1.53 0.00 0.00 36.38 34.16 1hfr s VAL 8 CO -0.04 -0.26 -0.15 0.00 -3.33 0.00 0.00 175.10 171.32 1hfr s ALA 9 N -1.26 2.47 -0.00 1.54 0.00 -1.26 -1.07 121.76 122.18 1hfr s ALA 9 Ca -0.13 -1.28 0.03 0.00 0.00 0.00 0.00 51.96 50.59 1hfr s ALA 9 Cb -0.05 -1.36 -0.01 0.00 0.00 0.00 0.00 23.12 21.70 1hfr s ALA 9 CO 0.04 -0.48 -0.11 0.54 0.00 0.00 0.00 175.76 175.76 1hfr s VAL 10 N 1.31 0.83 0.82 0.00 0.11 -0.72 -4.63 120.40 118.12 1hfr s VAL 10 Ca 0.04 -0.52 -0.12 0.00 -2.93 0.00 0.00 61.98 58.45 1hfr s VAL 10 Cb -0.14 -0.71 0.09 0.00 -1.53 0.00 0.00 36.38 34.09 1hfr s VAL 10 CO -0.10 0.18 1.17 -0.94 -3.33 0.00 0.00 175.10 172.08 1hfr s SER 11 N -0.38 4.38 0.52 3.54 1.04 -0.98 -0.57 113.70 121.25 1hfr s SER 11 Ca 0.03 0.84 0.19 0.00 0.48 0.00 0.00 55.95 57.50 1hfr s SER 11 Cb -0.05 -1.37 1.29 0.00 0.10 0.00 0.00 66.02 65.99 1hfr s SER 11 CO -0.00 -1.99 2.08 -0.61 0.98 0.00 0.00 173.24 173.69 1hfr h GLN 12 N -1.12 0.04 -0.72 4.02 4.15 -0.78 -0.22 115.11 120.49 1hfr h GLN 12 Ca -0.47 -0.00 0.00 0.00 0.77 0.00 0.00 58.65 58.95 1hfr h GLN 12 Cb 1.32 -0.01 0.00 0.00 0.21 0.00 0.00 27.48 29.01 1hfr h GLN 12 CO 0.65 0.03 0.00 0.27 -1.93 0.00 0.00 178.83 177.85 1hfr n ASN 13 N -4.47 3.12 -1.09 -0.69 6.94 -1.26 -4.89 115.26 112.92 1hfr n ASN 13 Ca 0.03 -2.38 -0.13 0.00 -0.02 0.00 0.00 54.58 52.08 1hfr n ASN 13 Cb 0.31 -0.53 -0.04 0.00 -2.36 0.00 0.00 39.78 37.15 1hfr n ASN 13 CO 0.00 0.00 0.00 0.23 -1.03 0.00 0.00 177.26 176.46 1hfr n MET 14 N 0.36 -0.92 -2.70 -3.83 2.81 -0.09 -4.99 117.12 107.76 1hfr n MET 14 Ca 0.14 0.88 -0.41 0.00 -1.81 0.00 0.00 57.70 56.49 1hfr n MET 14 Cb 0.65 -4.96 -0.04 0.00 -0.71 0.00 0.00 33.22 28.16 1hfr n MET 14 CO 0.00 0.00 0.00 0.20 1.51 0.00 0.00 175.97 177.68 1hfr s GLY 15 N -2.77 2.97 -0.00 3.03 0.00 -1.26 -1.45 107.32 107.85 1hfr s GLY 15 Ca 0.00 0.61 0.03 0.00 0.00 0.00 0.00 44.72 45.36 1hfr s GLY 15 CO 0.00 1.51 0.12 0.29 0.00 0.00 0.00 173.10 175.02 1hfr n ILE 16 N 2.85 0.00 -3.59 0.90 -5.35 0.11 -2.32 119.36 111.96 1hfr n ILE 16 Ca 0.03 -0.28 -0.10 0.00 -0.27 0.00 0.00 62.75 62.13 1hfr n ILE 16 Cb 0.49 0.77 -0.02 0.00 -1.74 0.00 0.00 39.64 39.13 1hfr n ILE 16 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 1hfr s GLY 17 N -1.75 -0.41 -0.09 3.28 0.00 -1.06 -4.46 107.32 102.82 1hfr s GLY 17 Ca 0.00 0.19 -0.04 0.00 0.00 0.00 0.00 44.72 44.88 1hfr s GLY 17 CO 0.14 0.07 0.20 1.25 0.00 0.00 0.00 173.10 174.75 1hfr s LYS 18 N -3.80 0.12 -1.49 2.90 2.20 0.20 -1.15 119.74 118.72 1hfr s LYS 18 Ca 0.05 0.52 -0.03 0.00 -0.36 0.00 0.00 55.97 56.15 1hfr s LYS 18 Cb -0.03 -0.16 0.00 0.00 -1.51 0.00 0.00 37.83 36.13 1hfr s LYS 18 CO -0.05 -0.22 0.16 0.09 -0.36 0.00 0.00 175.35 174.97 1hfr n ASN 19 N 4.66 0.20 0.00 1.43 3.02 -1.26 -0.85 115.26 122.46 1hfr n ASN 19 Ca -0.18 -1.22 0.00 0.00 -0.03 0.00 0.00 54.58 53.16 1hfr n ASN 19 Cb 0.51 -1.96 0.00 0.00 -0.61 0.00 0.00 39.78 37.72 1hfr n ASN 19 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1hfr n GLY 20 N -2.40 0.69 0.36 7.41 0.00 -1.26 -5.00 105.19 104.99 1hfr n GLY 20 Ca -0.31 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 45.69 1hfr n GLY 20 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1hfr n ASP 21 N -0.06 -0.09 -4.79 1.61 -0.08 -0.03 -4.61 116.55 108.50 1hfr n ASP 21 Ca 0.00 -1.24 -0.35 0.00 -1.51 0.00 0.00 54.79 51.69 1hfr n ASP 21 Cb 0.03 0.20 -0.05 0.00 2.34 0.00 0.00 41.12 43.64 1hfr n ASP 21 CO 0.00 0.00 0.00 -0.76 0.12 0.00 0.00 177.20 176.56 1hfr s LEU 22 N 0.00 4.03 0.13 -2.67 2.01 -1.26 0.59 118.68 121.50 1hfr s LEU 22 Ca 0.04 1.92 0.24 0.00 0.01 0.00 0.00 54.13 56.34 1hfr s LEU 22 Cb 0.00 -4.36 0.93 0.00 0.01 0.00 0.00 46.19 42.77 1hfr s LEU 22 CO 0.03 -0.52 1.74 -2.65 1.01 0.00 0.00 176.35 175.96 1hfr n PRO 23 N -0.41 0.13 -4.31 1.29 -0.02 -1.26 -4.54 135.00 125.88 1hfr n PRO 23 Ca 0.06 0.22 -0.25 0.00 -2.02 0.00 0.00 63.50 61.51 1hfr n PRO 23 Cb 0.51 -1.69 -0.08 0.00 -0.02 0.00 0.00 33.50 32.22 1hfr n PRO 23 CO 0.00 0.00 0.00 1.67 1.98 0.00 0.00 175.50 179.15 1hfr s TRP 24 N -3.11 2.57 0.91 6.00 -2.14 -1.26 -4.82 118.94 117.08 1hfr s TRP 24 Ca 0.09 -0.53 -0.11 0.00 2.66 0.00 0.00 56.10 58.22 1hfr s TRP 24 Cb 0.13 -1.70 0.14 0.00 -3.10 0.00 0.00 33.47 28.93 1hfr s TRP 24 CO 0.47 0.37 1.12 -1.25 -2.66 0.00 0.00 176.95 175.00 1hfr s PRO 25 N -3.78 1.12 0.36 3.25 0.04 -1.26 -4.88 135.00 129.85 1hfr s PRO 25 Ca 0.37 1.33 -0.28 0.00 0.04 0.00 0.00 61.00 62.47 1hfr s PRO 25 Cb 0.03 -1.75 -0.10 0.00 0.04 0.00 0.00 34.50 32.72 1hfr s PRO 25 CO 0.20 -2.49 1.28 -2.14 0.04 0.00 0.00 177.00 173.90 1hfr s PRO 26 N -4.71 4.22 -0.44 0.56 0.02 -1.26 -4.97 135.00 128.42 1hfr s PRO 26 Ca 0.65 2.14 0.03 0.00 0.02 0.00 0.00 61.00 63.85 1hfr s PRO 26 Cb -0.21 -2.94 0.12 0.00 0.02 0.00 0.00 34.50 31.49 1hfr s PRO 26 CO 0.58 -0.28 0.18 -0.51 -0.33 0.00 0.00 177.00 176.64 1hfr s LEU 27 N -2.04 4.06 0.47 -5.54 1.43 -1.26 -4.98 118.68 110.82 1hfr s LEU 27 Ca 0.52 -2.59 0.19 0.00 -1.03 0.00 0.00 54.13 51.22 1hfr s LEU 27 Cb -0.38 -1.49 1.19 0.00 0.03 0.00 0.00 46.19 45.54 1hfr s LEU 27 CO 0.50 -0.30 1.96 -0.09 0.23 0.00 0.00 176.35 178.65 1hfr h ARG 28 N 7.00 0.24 -0.00 1.70 2.43 -1.99 -1.22 114.38 122.53 1hfr h ARG 28 Ca -0.06 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.09 1hfr h ARG 28 Cb 0.95 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 30.44 1hfr h ARG 28 CO 0.59 0.16 -0.75 0.09 -1.51 0.00 0.00 179.97 178.55 1hfr n ASN 29 N -4.44 0.84 0.10 -3.80 3.02 -1.26 -2.34 115.26 107.38 1hfr n ASN 29 Ca 0.11 -0.71 -0.04 0.00 -0.03 0.00 0.00 54.58 53.91 1hfr n ASN 29 Cb 0.53 0.64 0.02 0.00 -0.61 0.00 0.00 39.78 40.36 1hfr n ASN 29 CO 0.00 0.00 0.00 -0.08 -2.62 0.00 0.00 177.26 174.56 1hfr h GLU 30 N 0.15 0.01 0.12 3.52 4.22 -1.67 -2.92 114.58 118.00 1hfr h GLU 30 Ca 0.00 -0.01 -0.29 0.00 0.08 0.00 0.00 59.36 59.14 1hfr h GLU 30 Cb 0.51 0.00 0.03 0.00 0.50 0.00 0.00 28.75 29.79 1hfr h GLU 30 CO 0.00 0.82 -1.23 0.74 -2.18 0.00 0.00 179.01 177.16 1hfr h PHE 31 N 0.00 0.94 -0.73 0.92 0.04 -1.47 -2.01 116.94 114.63 1hfr h PHE 31 Ca -0.01 -0.59 -0.05 0.00 2.80 0.00 0.00 57.97 60.12 1hfr h PHE 31 Cb 1.44 -0.07 -0.03 0.00 2.20 0.00 0.00 35.95 39.48 1hfr h PHE 31 CO 0.00 1.44 0.25 0.00 -0.60 0.00 0.00 178.31 179.40 1hfr h ARG 32 N 0.25 1.12 -0.06 1.51 3.08 -1.50 -1.57 114.38 117.20 1hfr h ARG 32 Ca -0.18 -0.23 -0.02 0.00 0.07 0.00 0.00 59.98 59.63 1hfr h ARG 32 Cb 1.90 -0.17 -0.00 0.00 0.08 0.00 0.00 29.97 31.78 1hfr h ARG 32 CO 0.23 0.94 -0.03 -0.92 -1.07 0.00 0.00 179.97 179.12 1hfr h TYR 33 N 1.07 0.14 -0.71 3.04 3.20 -1.38 -1.85 116.97 120.47 1hfr h TYR 33 Ca 0.24 -0.03 0.13 0.00 3.14 0.00 0.00 58.73 62.20 1hfr h TYR 33 Cb 0.27 -0.03 -0.09 0.00 1.54 0.00 0.00 36.73 38.42 1hfr h TYR 33 CO 0.02 0.50 0.28 0.35 -1.64 0.00 0.00 178.16 177.67 1hfr h PHE 34 N -0.25 0.48 -0.02 -3.82 3.04 -1.26 -1.39 116.94 113.72 1hfr h PHE 34 Ca 0.01 0.03 -0.22 0.00 3.98 0.00 0.00 57.97 61.77 1hfr h PHE 34 Cb 0.46 -0.11 0.00 0.00 2.56 0.00 0.00 35.95 38.87 1hfr h PHE 34 CO 0.07 0.08 -0.92 0.37 -2.02 0.00 0.00 178.31 175.89 1hfr h GLN 35 N 0.44 0.46 0.04 1.11 4.15 -1.26 -2.32 115.11 117.73 1hfr h GLN 35 Ca 0.38 -0.47 -0.00 0.00 0.77 0.00 0.00 58.65 59.33 1hfr h GLN 35 Cb 0.54 0.13 0.00 0.00 0.21 0.00 0.00 27.48 28.36 1hfr h GLN 35 CO -0.37 1.12 -0.02 -0.09 -1.93 0.00 0.00 178.83 177.54 1hfr h ARG 36 N 0.27 -0.06 0.04 1.69 2.43 -1.11 -1.53 114.38 116.11 1hfr h ARG 36 Ca -0.08 0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.11 1hfr h ARG 36 Cb 1.55 0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 31.09 1hfr h ARG 36 CO 0.16 0.41 -0.09 0.52 -1.51 0.00 0.00 179.97 179.46 1hfr h MET 37 N -0.54 -0.17 -0.09 0.20 2.86 -1.32 -1.70 114.93 114.17 1hfr h MET 37 Ca -0.01 0.01 -0.16 0.00 -2.06 0.00 0.00 59.70 57.49 1hfr h MET 37 Cb 0.49 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 32.18 1hfr h MET 37 CO 0.01 -0.11 -0.62 1.79 1.06 0.00 0.00 176.91 179.03 1hfr h THR 38 N -0.18 1.38 0.15 2.22 1.35 -1.49 -3.33 112.91 113.01 1hfr h THR 38 Ca 0.02 -1.99 -0.31 0.00 -0.55 0.00 0.00 66.41 63.58 1hfr h THR 38 Cb 0.20 1.99 0.00 0.00 -1.73 0.00 0.00 68.15 68.62 1hfr h THR 38 CO -0.07 0.59 -1.51 0.74 -0.25 0.00 0.00 175.52 175.03 1hfr h THR 39 N 0.24 1.20 -2.61 6.82 2.02 -1.23 -3.42 112.91 115.92 1hfr h THR 39 Ca -0.01 -2.79 -0.55 0.00 0.77 0.00 0.00 66.41 63.83 1hfr h THR 39 Cb 1.15 2.83 -0.01 0.00 -1.74 0.00 0.00 68.15 70.38 1hfr h THR 39 CO 0.10 0.84 1.12 -0.89 0.37 0.00 0.00 175.52 177.06 1hfr s THR 40 N -2.62 3.56 0.08 3.16 2.01 -0.64 -4.61 115.64 116.58 1hfr s THR 40 Ca -0.09 0.66 -0.13 0.00 0.31 0.00 0.00 61.69 62.45 1hfr s THR 40 Cb 0.06 -3.47 -0.06 0.00 0.01 0.00 0.00 72.50 69.04 1hfr s THR 40 CO 0.87 -0.11 0.45 -0.55 -0.69 0.00 0.00 174.62 174.59 1hfr s SER 41 N 3.80 6.75 0.00 3.53 0.15 -1.26 -4.93 113.70 121.74 1hfr s SER 41 Ca 0.75 0.93 0.30 0.00 0.70 0.00 0.00 55.95 58.63 1hfr s SER 41 Cb -0.32 -2.23 1.55 0.00 -1.71 0.00 0.00 66.02 63.31 1hfr s SER 41 CO 0.30 0.20 2.04 -1.54 1.20 0.00 0.00 173.24 175.44 1hfr n SER 42 N 1.14 0.25 -3.85 5.45 3.41 -1.26 -4.83 113.62 113.93 1hfr n SER 42 Ca -0.09 -0.68 -0.18 0.00 -0.26 0.00 0.00 58.87 57.66 1hfr n SER 42 Cb 0.52 -0.10 -0.16 0.00 -0.26 0.00 0.00 64.21 64.21 1hfr n SER 42 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1hfr s VAL 43 N -2.29 0.30 0.42 -3.33 1.01 -1.26 -5.16 120.40 110.10 1hfr s VAL 43 Ca 0.37 0.01 -0.25 0.00 0.00 0.00 0.00 61.98 62.10 1hfr s VAL 43 Cb 0.21 -0.37 -0.08 0.00 0.00 0.00 0.00 36.38 36.14 1hfr s VAL 43 CO 0.42 0.17 1.32 -1.83 0.00 0.00 0.00 175.10 175.18 1hfr s GLU 44 N 0.94 3.86 -0.05 2.72 1.03 -1.26 -2.90 118.70 123.03 1hfr s GLU 44 Ca -0.11 2.19 0.00 0.00 0.03 0.00 0.00 54.97 57.09 1hfr s GLU 44 Cb -0.14 -2.69 0.00 0.00 -0.80 0.00 0.00 34.13 30.50 1hfr s GLU 44 CO -0.01 -0.60 0.00 0.41 -1.33 0.00 0.00 175.26 173.73 1hfr n GLY 45 N 0.64 0.47 3.61 -3.83 0.00 -1.26 -5.03 105.19 99.78 1hfr n GLY 45 Ca 0.04 -0.21 -0.24 0.00 0.00 0.00 0.00 46.02 45.62 1hfr n GLY 45 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1hfr s LYS 46 N -0.65 2.09 0.09 1.61 1.02 -1.14 -4.88 119.74 117.88 1hfr s LYS 46 Ca 0.00 -1.62 0.03 0.00 0.02 0.00 0.00 55.97 54.40 1hfr s LYS 46 Cb 0.00 -1.99 -0.03 0.00 -0.52 0.00 0.00 37.83 35.28 1hfr s LYS 46 CO 0.00 0.26 -0.09 -0.65 -0.92 0.00 0.00 175.35 173.95 1hfr s GLN 47 N -3.66 0.79 0.16 1.68 -0.21 -0.16 -4.79 119.66 113.46 1hfr s GLN 47 Ca 0.33 -1.12 -0.15 0.00 0.02 0.00 0.00 55.36 54.44 1hfr s GLN 47 Cb -0.04 -0.42 -0.07 0.00 1.00 0.00 0.00 33.01 33.49 1hfr s GLN 47 CO 0.19 0.05 0.57 -0.80 -2.12 0.00 0.00 175.29 173.18 1hfr s ASN 48 N -2.41 6.84 -0.10 5.90 0.01 -1.26 0.11 114.94 124.02 1hfr s ASN 48 Ca 0.04 1.11 -0.12 0.00 -0.71 0.00 0.00 52.86 53.18 1hfr s ASN 48 Cb -0.02 -2.30 -0.05 0.00 0.41 0.00 0.00 41.25 39.29 1hfr s ASN 48 CO -0.01 0.08 0.29 -0.22 -1.51 0.00 0.00 177.10 175.73 1hfr s LEU 49 N -2.03 4.35 -0.13 0.60 2.96 -0.73 -1.63 118.68 122.08 1hfr s LEU 49 Ca 0.39 0.64 0.02 0.00 -0.22 0.00 0.00 54.13 54.96 1hfr s LEU 49 Cb -0.15 -2.36 0.01 0.00 0.50 0.00 0.00 46.19 44.19 1hfr s LEU 49 CO 0.19 0.25 -0.20 0.68 -1.32 0.00 0.00 176.35 175.95 1hfr s VAL 50 N -0.39 1.90 -0.22 1.68 -7.23 0.47 -0.85 120.40 115.77 1hfr s VAL 50 Ca 0.18 -0.88 -0.07 0.00 -1.81 0.00 0.00 61.98 59.40 1hfr s VAL 50 Cb -0.14 -1.70 -0.04 0.00 0.56 0.00 0.00 36.38 35.07 1hfr s VAL 50 CO 0.07 0.52 0.07 -0.63 -0.31 0.00 0.00 175.10 174.82 1hfr s ILE 51 N 0.90 4.55 0.15 -0.62 1.01 -0.52 -0.83 121.20 125.84 1hfr s ILE 51 Ca -0.06 -0.10 -0.01 0.00 0.00 0.00 0.00 60.65 60.48 1hfr s ILE 51 Cb -0.15 -3.09 -0.04 0.00 0.01 0.00 0.00 42.46 39.19 1hfr s ILE 51 CO -0.03 0.39 0.07 0.00 0.00 0.00 0.00 174.94 175.38 1hfr s MET 52 N 1.05 1.01 0.55 2.79 0.23 -0.51 -1.68 119.30 122.73 1hfr s MET 52 Ca 0.04 -1.50 -0.00 0.00 -1.03 0.00 0.00 55.69 53.20 1hfr s MET 52 Cb -0.14 0.23 0.03 0.00 -1.53 0.00 0.00 34.83 33.41 1hfr s MET 52 CO 0.03 -0.29 0.79 0.20 -2.03 0.00 0.00 175.02 173.72 1hfr s GLY 53 N -3.08 1.73 0.20 3.16 0.00 -0.02 -0.20 107.32 109.10 1hfr s GLY 53 Ca 0.28 -1.16 -0.11 0.00 0.00 0.00 0.00 44.72 43.72 1hfr s GLY 53 CO 0.05 -0.89 1.72 1.70 0.00 0.00 0.00 173.10 175.67 1hfr h LYS 54 N 0.05 0.26 0.00 2.90 3.64 -1.88 -2.25 116.57 119.29 1hfr h LYS 54 Ca -0.44 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 58.93 1hfr h LYS 54 Cb 1.29 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 33.05 1hfr h LYS 54 CO 0.55 0.17 0.00 -0.22 -2.27 0.00 0.00 179.45 177.68 1hfr h LYS 55 N 0.26 0.00 -0.02 1.90 3.64 -1.94 -2.90 116.57 117.52 1hfr h LYS 55 Ca 0.28 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.65 1hfr h LYS 55 Cb 0.38 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.20 1hfr h LYS 55 CO -0.35 0.00 -0.01 1.15 -2.27 0.00 0.00 179.45 177.97 1hfr h THR 56 N 0.00 1.35 -0.22 1.00 2.02 -1.77 -2.34 112.91 112.96 1hfr h THR 56 Ca 0.00 -1.06 0.06 0.00 0.77 0.00 0.00 66.41 66.18 1hfr h THR 56 Cb 0.64 2.04 -0.07 0.00 -1.74 0.00 0.00 68.15 69.03 1hfr h THR 56 CO 0.00 0.28 -0.25 -0.25 0.37 0.00 0.00 175.52 175.67 1hfr h TRP 57 N -0.40 -0.67 0.00 3.16 2.91 -1.25 -2.03 115.95 117.67 1hfr h TRP 57 Ca 0.00 0.04 0.00 0.00 1.13 0.00 0.00 58.89 60.06 1hfr h TRP 57 Cb 0.46 0.33 0.00 0.00 -0.51 0.00 0.00 29.16 29.44 1hfr h TRP 57 CO 0.08 -0.33 0.00 0.74 -1.03 0.00 0.00 178.44 177.90 1hfr h PHE 58 N -0.27 0.00 0.00 2.65 0.04 -1.55 -2.63 116.94 115.17 1hfr h PHE 58 Ca 0.13 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.90 1hfr h PHE 58 Cb 0.47 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.62 1hfr h PHE 58 CO -0.39 0.00 0.00 -1.13 -0.60 0.00 0.00 178.31 176.19 1hfr n SER 59 N -2.75 0.24 -4.77 2.17 3.41 -0.76 -4.77 113.62 106.39 1hfr n SER 59 Ca 0.00 0.54 -0.38 0.00 -0.26 0.00 0.00 58.87 58.77 1hfr n SER 59 Cb 0.22 -0.60 -0.06 0.00 -0.26 0.00 0.00 64.21 63.51 1hfr n SER 59 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 1hfr s ILE 60 N -3.06 5.09 0.29 -1.33 1.01 -0.99 -4.97 121.20 117.24 1hfr s ILE 60 Ca 0.10 0.94 -0.28 0.00 0.00 0.00 0.00 60.65 61.40 1hfr s ILE 60 Cb 0.14 -3.79 -0.14 0.00 0.01 0.00 0.00 42.46 38.68 1hfr s ILE 60 CO 0.45 0.43 1.10 -2.65 0.00 0.00 0.00 174.94 174.27 1hfr n PRO 61 N 2.91 1.54 0.13 2.79 -0.02 -1.26 -4.79 135.00 136.30 1hfr n PRO 61 Ca -0.10 0.54 0.18 0.00 -2.02 0.00 0.00 63.50 62.11 1hfr n PRO 61 Cb 0.52 -1.98 0.76 0.00 -0.02 0.00 0.00 33.50 32.78 1hfr n PRO 61 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1hfr h GLU 62 N 2.32 0.00 0.00 -0.52 4.81 -1.94 -1.73 114.58 117.52 1hfr h GLU 62 Ca -0.41 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.82 1hfr h GLU 62 Cb 1.32 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.70 1hfr h GLU 62 CO 0.62 0.00 0.00 1.57 -0.73 0.00 0.00 179.01 180.47 1hfr h LYS 63 N 0.00 0.00 -0.49 1.92 2.10 -2.02 -2.98 116.57 115.11 1hfr h LYS 63 Ca 0.15 0.00 -0.07 0.00 -2.00 0.00 0.00 60.65 58.73 1hfr h LYS 63 Cb 0.72 0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 32.01 1hfr h LYS 63 CO -0.00 0.00 0.07 0.09 -2.00 0.00 0.00 179.45 177.60 1hfr n ASN 64 N -2.39 4.60 -4.34 7.07 3.02 -0.65 -4.94 115.26 117.62 1hfr n ASN 64 Ca 0.05 -3.11 -0.33 0.00 -0.03 0.00 0.00 54.58 51.17 1hfr n ASN 64 Cb 0.44 -0.65 -0.15 0.00 -0.61 0.00 0.00 39.78 38.81 1hfr n ASN 64 CO 0.00 0.00 0.00 -0.13 -2.62 0.00 0.00 177.26 174.51 1hfr s ARG 65 N -2.89 3.33 0.77 3.52 0.52 -1.13 -3.55 118.95 119.52 1hfr s ARG 65 Ca 0.50 -0.72 -0.12 0.00 -0.52 0.00 0.00 55.73 54.87 1hfr s ARG 65 Cb 0.40 -2.59 0.06 0.00 0.52 0.00 0.00 34.95 33.34 1hfr s ARG 65 CO 0.12 0.19 1.12 -1.25 0.02 0.00 0.00 175.30 175.49 1hfr s PRO 66 N 0.39 2.11 0.09 3.54 0.04 -1.26 -4.91 135.00 135.01 1hfr s PRO 66 Ca -0.11 1.35 -0.31 0.00 0.04 0.00 0.00 61.00 61.97 1hfr s PRO 66 Cb -0.16 -1.87 -0.09 0.00 0.04 0.00 0.00 34.50 32.42 1hfr s PRO 66 CO 0.06 -1.78 1.74 -0.51 0.04 0.00 0.00 177.00 176.55 1hfr s LEU 67 N -5.76 4.38 0.15 -3.56 1.43 -1.23 -4.89 118.68 109.21 1hfr s LEU 67 Ca 0.65 2.61 -0.30 0.00 -1.03 0.00 0.00 54.13 56.05 1hfr s LEU 67 Cb -0.20 -3.56 -0.07 0.00 0.03 0.00 0.00 46.19 42.39 1hfr s LEU 67 CO 0.52 -0.95 0.97 -1.59 0.23 0.00 0.00 176.35 175.54 1hfr s LYS 68 N 2.79 4.73 0.00 1.70 -2.85 -1.26 -3.28 119.74 121.57 1hfr s LYS 68 Ca 0.77 1.49 0.00 0.00 -1.00 0.00 0.00 55.97 57.23 1hfr s LYS 68 Cb -0.42 -3.34 0.00 0.00 -2.06 0.00 0.00 37.83 32.00 1hfr s LYS 68 CO 0.34 0.28 0.00 0.41 0.10 0.00 0.00 175.35 176.48 1hfr n GLY 69 N 2.02 0.73 3.34 0.59 0.00 -1.26 -4.96 105.19 105.64 1hfr n GLY 69 Ca 0.01 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.82 1hfr n GLY 69 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1hfr s ARG 70 N -0.42 1.29 -0.26 1.61 0.52 -1.20 -4.56 118.95 115.93 1hfr s ARG 70 Ca 0.00 -1.46 -0.18 0.00 -0.52 0.00 0.00 55.73 53.58 1hfr s ARG 70 Cb 0.00 -1.28 -0.03 0.00 0.52 0.00 0.00 34.95 34.16 1hfr s ARG 70 CO 0.00 0.25 0.50 0.42 0.02 0.00 0.00 175.30 176.49 1hfr s ILE 71 N -2.28 5.08 -0.30 1.52 1.01 -0.64 -4.83 121.20 120.75 1hfr s ILE 71 Ca 0.17 0.86 -0.11 0.00 0.00 0.00 0.00 60.65 61.58 1hfr s ILE 71 Cb -0.05 -3.82 -0.03 0.00 0.01 0.00 0.00 42.46 38.58 1hfr s ILE 71 CO 0.07 0.10 0.18 0.20 0.00 0.00 0.00 174.94 175.49 1hfr s ASN 72 N 1.52 5.80 -0.09 3.58 0.02 -1.26 -0.39 114.94 124.11 1hfr s ASN 72 Ca 0.21 -0.30 0.02 0.00 -1.02 0.00 0.00 52.86 51.78 1hfr s ASN 72 Cb -0.16 -2.07 -0.02 0.00 0.02 0.00 0.00 41.25 39.03 1hfr s ASN 72 CO 0.09 -0.14 -0.16 -0.22 0.02 0.00 0.00 177.10 176.69 1hfr s LEU 73 N 1.69 2.58 -0.11 0.60 0.20 -0.01 -1.43 118.68 122.21 1hfr s LEU 73 Ca 0.06 -0.32 -0.03 0.00 0.69 0.00 0.00 54.13 54.52 1hfr s LEU 73 Cb -0.17 -1.54 -0.03 0.00 -0.43 0.00 0.00 46.19 44.02 1hfr s LEU 73 CO 0.09 0.24 0.02 -0.69 -0.29 0.00 0.00 176.35 175.71 1hfr s VAL 74 N -0.11 4.43 -0.24 1.68 1.01 -0.09 -1.43 120.40 125.65 1hfr s VAL 74 Ca -0.02 -0.19 -0.11 0.00 0.00 0.00 0.00 61.98 61.65 1hfr s VAL 74 Cb -0.14 -2.89 -0.05 0.00 0.00 0.00 0.00 36.38 33.30 1hfr s VAL 74 CO 0.04 0.58 0.18 -0.76 0.00 0.00 0.00 175.10 175.14 1hfr s LEU 75 N -0.62 4.10 -0.18 3.92 1.43 0.72 -1.68 118.68 126.38 1hfr s LEU 75 Ca 0.10 0.11 -0.28 0.00 -1.03 0.00 0.00 54.13 53.04 1hfr s LEU 75 Cb -0.12 -2.13 0.09 0.00 0.03 0.00 0.00 46.19 44.06 1hfr s LEU 75 CO 0.02 0.04 0.82 -0.55 0.23 0.00 0.00 176.35 176.90 1hfr s SER 76 N 1.18 -0.59 -0.00 2.29 0.15 0.11 -2.79 113.70 114.04 1hfr s SER 76 Ca 0.08 0.90 0.15 0.00 0.70 0.00 0.00 55.95 57.78 1hfr s SER 76 Cb -0.14 0.82 -0.17 0.00 -1.71 0.00 0.00 66.02 64.82 1hfr s SER 76 CO 0.06 -0.37 0.63 0.54 1.20 0.00 0.00 173.24 175.30 1hfr n ARG 77 N 1.63 1.80 -0.09 5.44 1.74 -1.26 -3.83 116.66 122.08 1hfr n ARG 77 Ca -0.15 -0.01 -0.15 0.00 -0.77 0.00 0.00 57.85 56.77 1hfr n ARG 77 Cb 0.56 -1.24 -0.14 0.00 -1.02 0.00 0.00 32.46 30.63 1hfr n ARG 77 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 1hfr n GLU 78 N -1.41 0.68 -2.39 5.56 1.02 -1.26 -4.97 120.64 117.86 1hfr n GLU 78 Ca 0.03 0.14 -0.37 0.00 -0.02 0.00 0.00 57.16 56.93 1hfr n GLU 78 Cb 0.25 -1.58 -0.03 0.00 -0.02 0.00 0.00 31.44 30.06 1hfr n GLU 78 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1hfr s LEU 79 N -6.25 4.13 -0.16 -4.62 1.43 -1.26 -4.98 118.68 106.96 1hfr s LEU 79 Ca -0.22 2.20 0.07 0.00 -1.03 0.00 0.00 54.13 55.15 1hfr s LEU 79 Cb 0.08 -4.14 -0.23 0.00 0.03 0.00 0.00 46.19 41.92 1hfr s LEU 79 CO 0.72 -0.66 0.20 0.29 0.23 0.00 0.00 176.35 177.14 1hfr n LYS 80 N -0.12 0.68 -4.14 1.70 5.02 -1.26 -4.96 118.16 115.07 1hfr n LYS 80 Ca 0.05 0.17 -0.11 0.00 -2.02 0.00 0.00 58.31 56.40 1hfr n LYS 80 Cb 0.48 -1.63 -0.10 0.00 -0.02 0.00 0.00 35.03 33.76 1hfr n LYS 80 CO 0.00 0.00 0.00 -1.83 -0.52 0.00 0.00 177.40 175.05 1hfr s GLU 81 N -2.54 0.76 0.44 1.97 -1.05 -1.26 -5.13 118.70 111.90 1hfr s GLU 81 Ca -0.18 -1.20 -0.24 0.00 -0.15 0.00 0.00 54.97 53.20 1hfr s GLU 81 Cb 0.07 -0.23 -0.10 0.00 -0.44 0.00 0.00 34.13 33.44 1hfr s GLU 81 CO 0.76 -0.00 1.07 -2.30 0.95 0.00 0.00 175.26 175.73 1hfr n PRO 82 N 0.31 1.44 -0.96 -4.83 -0.02 -1.26 -4.95 135.00 124.72 1hfr n PRO 82 Ca -0.15 0.52 -0.30 0.00 -2.02 0.00 0.00 63.50 61.55 1hfr n PRO 82 Cb 0.59 -2.13 0.15 0.00 -0.02 0.00 0.00 33.50 32.09 1hfr n PRO 82 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1hfr s PRO 83 N -2.14 1.18 0.13 0.52 0.05 -1.26 -4.84 135.00 128.64 1hfr s PRO 83 Ca 0.64 1.17 -0.35 0.00 0.05 0.00 0.00 61.00 62.51 1hfr s PRO 83 Cb -0.53 -1.77 -0.15 0.00 0.05 0.00 0.00 34.50 32.09 1hfr s PRO 83 CO 0.56 -2.40 1.47 0.94 0.05 0.00 0.00 177.00 177.62 1hfr n GLN 84 N -4.03 1.69 0.00 4.56 7.27 -1.26 -1.87 117.38 123.73 1hfr n GLN 84 Ca 0.09 0.61 0.00 0.00 0.07 0.00 0.00 57.00 57.77 1hfr n GLN 84 Cb 0.53 -2.32 0.00 0.00 2.41 0.00 0.00 30.24 30.87 1hfr n GLN 84 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1hfr n GLY 85 N 3.00 2.86 3.79 1.69 0.00 -1.26 -4.90 105.19 110.37 1hfr n GLY 85 Ca 0.18 -0.14 -0.34 0.00 0.00 0.00 0.00 46.02 45.72 1hfr n GLY 85 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1hfr s ALA 86 N -2.10 2.69 -0.19 4.61 0.00 -0.78 -4.14 121.76 121.86 1hfr s ALA 86 Ca 0.00 0.58 0.14 0.00 0.00 0.00 0.00 51.96 52.68 1hfr s ALA 86 Cb 0.00 -3.29 -0.21 0.00 0.00 0.00 0.00 23.12 19.62 1hfr s ALA 86 CO 0.00 -0.81 0.01 0.72 0.00 0.00 0.00 175.76 175.68 1hfr n HIS 87 N -1.72 0.00 -3.98 0.00 -0.00 -0.52 -4.85 115.22 104.15 1hfr n HIS 87 Ca 0.10 0.00 -0.09 0.00 -0.00 0.00 0.00 57.72 57.73 1hfr n HIS 87 Cb 0.52 -0.91 -0.10 0.00 -0.00 0.00 0.00 29.99 29.50 1hfr n HIS 87 CO 0.00 0.00 0.00 -0.06 -0.00 0.00 0.00 176.34 176.28 1hfr s PHE 88 N -2.45 0.29 -0.01 4.41 0.08 -1.13 -5.00 117.98 114.17 1hfr s PHE 88 Ca -0.13 -0.64 0.01 0.00 0.12 0.00 0.00 56.93 56.29 1hfr s PHE 88 Cb 0.06 -0.22 0.01 0.00 -0.57 0.00 0.00 43.02 42.30 1hfr s PHE 88 CO 0.71 -0.30 -0.02 -1.17 -0.10 0.00 0.00 175.22 174.34 1hfr s LEU 89 N -2.06 1.65 0.04 -0.37 2.96 -1.26 -0.91 118.68 118.73 1hfr s LEU 89 Ca -0.06 -0.04 -0.01 0.00 -0.22 0.00 0.00 54.13 53.80 1hfr s LEU 89 Cb -0.02 -0.18 -0.03 0.00 0.50 0.00 0.00 46.19 46.46 1hfr s LEU 89 CO -0.04 -0.02 -0.03 -0.44 -1.32 0.00 0.00 176.35 174.49 1hfr s SER 90 N 0.40 0.40 0.00 3.68 0.01 -0.68 -4.95 113.70 112.56 1hfr s SER 90 Ca -0.04 -0.81 0.25 0.00 1.31 0.00 0.00 55.95 56.67 1hfr s SER 90 Cb -0.07 0.16 0.54 0.00 0.21 0.00 0.00 66.02 66.86 1hfr s SER 90 CO -0.01 -0.48 1.43 0.54 0.41 0.00 0.00 173.24 175.13 1hfr n ARG 91 N 0.67 1.26 -3.57 12.44 1.74 -1.25 0.06 116.66 128.02 1hfr n ARG 91 Ca -0.18 -0.88 -0.08 0.00 -0.77 0.00 0.00 57.85 55.94 1hfr n ARG 91 Cb 0.59 -1.48 -0.02 0.00 -1.02 0.00 0.00 32.46 30.53 1hfr n ARG 91 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1hfr s SER 92 N -2.34 -0.36 0.29 0.55 1.04 -1.26 -4.61 113.70 106.99 1hfr s SER 92 Ca 0.26 -0.15 0.05 0.00 0.48 0.00 0.00 55.95 56.60 1hfr s SER 92 Cb 0.19 0.49 0.43 0.00 0.10 0.00 0.00 66.02 67.24 1hfr s SER 92 CO 0.47 -0.84 1.69 0.25 0.98 0.00 0.00 173.24 175.80 1hfr h LEU 93 N 2.00 0.30 -0.27 2.42 5.85 -1.99 -2.46 115.31 121.15 1hfr h LEU 93 Ca -0.25 -0.12 -0.08 0.00 0.84 0.00 0.00 57.88 58.27 1hfr h LEU 93 Cb 1.26 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 42.20 1hfr h LEU 93 CO 0.31 0.67 -0.12 0.44 -0.34 0.00 0.00 178.44 179.39 1hfr h ASP 94 N 0.24 0.58 -0.14 1.25 3.32 -1.98 -1.63 116.42 118.06 1hfr h ASP 94 Ca 0.02 -0.40 0.04 0.00 0.02 0.00 0.00 57.03 56.71 1hfr h ASP 94 Cb 0.81 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 40.19 1hfr h ASP 94 CO 0.06 0.86 0.11 0.44 -1.72 0.00 0.00 179.24 178.99 1hfr h ASP 95 N 0.31 0.00 -0.24 6.45 5.19 -1.95 2.07 116.42 128.25 1hfr h ASP 95 Ca 0.06 0.00 -0.20 0.00 -0.62 0.00 0.00 57.03 56.27 1hfr h ASP 95 Cb 0.63 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.15 1hfr h ASP 95 CO 0.04 0.00 -0.63 0.00 -3.12 0.00 0.00 179.24 175.53 1hfr h ALA 96 N 1.92 0.40 0.17 3.45 0.00 -0.82 -2.55 119.26 121.83 1hfr h ALA 96 Ca 0.07 -0.54 -0.29 0.00 0.00 0.00 0.00 54.91 54.14 1hfr h ALA 96 Cb 0.28 -0.05 0.03 0.00 0.00 0.00 0.00 17.79 18.05 1hfr h ALA 96 CO -0.00 0.67 -1.25 -0.07 0.00 0.00 0.00 179.25 178.60 1hfr h LEU 97 N 0.61 0.80 -1.74 0.00 3.38 -1.00 -3.10 115.31 114.27 1hfr h LEU 97 Ca -0.01 -0.87 0.10 0.00 0.09 0.00 0.00 57.88 57.18 1hfr h LEU 97 Cb 1.25 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.71 1hfr h LEU 97 CO 0.14 1.61 0.36 0.11 0.09 0.00 0.00 178.44 180.74 1hfr h LYS 98 N 0.12 0.29 0.00 1.13 1.57 0.34 -2.38 116.57 117.64 1hfr h LYS 98 Ca -0.20 -0.02 -0.00 0.00 -1.87 0.00 0.00 60.65 58.56 1hfr h LYS 98 Cb 1.95 -0.07 -0.00 0.00 0.08 0.00 0.00 32.23 34.19 1hfr h LYS 98 CO 0.24 0.19 -0.00 1.25 -0.57 0.00 0.00 179.45 180.56 1hfr h LEU 99 N 0.30 0.00 -0.94 2.94 6.46 -1.37 -3.22 115.31 119.49 1hfr h LEU 99 Ca 0.24 0.00 -0.11 0.00 -0.12 0.00 0.00 57.88 57.89 1hfr h LEU 99 Cb 0.55 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 40.47 1hfr h LEU 99 CO -0.05 0.00 -0.46 0.74 -0.62 0.00 0.00 178.44 178.05 1hfr h THR 100 N 0.00 1.33 -0.41 1.05 2.02 -1.48 -3.05 112.91 112.37 1hfr h THR 100 Ca -0.00 -1.63 0.00 0.00 0.77 0.00 0.00 66.41 65.55 1hfr h THR 100 Cb 0.60 1.80 0.00 0.00 -1.74 0.00 0.00 68.15 68.81 1hfr h THR 100 CO 0.00 0.48 0.00 -0.62 0.37 0.00 0.00 175.52 175.75 1hfr n GLU 101 N -3.98 2.71 -3.67 6.66 -0.58 -1.21 -1.62 120.64 118.94 1hfr n GLU 101 Ca -0.02 -1.79 -0.36 0.00 -0.42 0.00 0.00 57.16 54.57 1hfr n GLU 101 Cb 0.50 -1.65 -0.07 0.00 -0.57 0.00 0.00 31.44 29.65 1hfr n GLU 101 CO 0.00 0.00 0.00 -0.65 -0.48 0.00 0.00 177.13 176.00 1hfr s GLN 102 N -1.72 4.02 0.53 3.49 -1.52 -1.15 -4.89 119.66 118.42 1hfr s GLN 102 Ca 0.32 -0.03 0.39 0.00 -1.95 0.00 0.00 55.36 54.10 1hfr s GLN 102 Cb 0.21 -3.35 1.58 0.00 -0.22 0.00 0.00 33.01 31.22 1hfr s GLN 102 CO 0.16 0.42 1.73 -1.35 -0.25 0.00 0.00 175.29 176.00 1hfr h PRO 103 N 6.11 0.02 0.00 2.91 0.11 -1.89 -0.73 132.00 138.54 1hfr h PRO 103 Ca -0.45 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 1hfr h PRO 103 Cb 1.18 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1hfr h PRO 103 CO 0.70 0.02 0.00 0.39 -0.21 0.00 0.00 178.00 178.90 1hfr n GLU 104 N -4.16 0.00 0.08 1.05 1.02 -1.26 -3.52 120.64 113.84 1hfr n GLU 104 Ca 0.31 0.74 0.05 0.00 -0.02 0.00 0.00 57.16 58.25 1hfr n GLU 104 Cb 1.45 -1.22 -0.03 0.00 -0.02 0.00 0.00 31.44 31.62 1hfr n GLU 104 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 1hfr h LEU 105 N 0.00 0.00 -1.06 -4.62 3.38 -1.58 -3.41 115.31 108.02 1hfr h LEU 105 Ca 0.00 0.00 0.39 0.00 0.09 0.00 0.00 57.88 58.36 1hfr h LEU 105 Cb 0.00 0.00 -0.16 0.00 0.09 0.00 0.00 40.66 40.59 1hfr h LEU 105 CO 0.00 0.34 0.59 0.00 0.09 0.00 0.00 178.44 179.46 1hfr h ALA 106 N 1.66 2.18 -0.45 1.53 0.00 -0.18 0.19 119.26 124.19 1hfr h ALA 106 Ca -0.08 0.22 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1hfr h ALA 106 Cb 1.33 0.25 0.00 0.00 0.00 0.00 0.00 17.79 19.37 1hfr h ALA 106 CO 0.03 -0.88 0.00 0.27 0.00 0.00 0.00 179.25 178.66 1hfr n ASN 107 N -5.11 3.36 -0.09 0.00 2.04 -1.26 -4.58 115.26 109.61 1hfr n ASN 107 Ca 0.36 -1.97 -0.10 0.00 -0.44 0.00 0.00 54.58 52.42 1hfr n ASN 107 Cb 1.21 -0.30 -0.12 0.00 -2.53 0.00 0.00 39.78 38.04 1hfr n ASN 107 CO 0.00 0.00 0.00 1.17 -0.44 0.00 0.00 177.26 177.99 1hfr n LYS 108 N 1.39 1.04 -3.56 -3.83 4.81 0.63 -4.88 118.16 113.76 1hfr n LYS 108 Ca 0.20 0.04 -0.37 0.00 -0.87 0.00 0.00 58.31 57.31 1hfr n LYS 108 Cb 0.57 -1.42 -0.09 0.00 0.02 0.00 0.00 35.03 34.11 1hfr n LYS 108 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1hfr s VAL 109 N -2.41 5.30 0.00 3.15 1.01 -1.10 -0.99 120.40 125.36 1hfr s VAL 109 Ca -0.15 0.39 0.00 0.00 0.00 0.00 0.00 61.98 62.21 1hfr s VAL 109 Cb 0.06 -3.59 0.00 0.00 0.00 0.00 0.00 36.38 32.85 1hfr s VAL 109 CO 0.61 0.31 0.00 -0.67 0.00 0.00 0.00 175.10 175.35 1hfr n ASP 110 N 4.34 0.00 -4.91 3.32 2.03 0.12 -4.31 116.55 117.14 1hfr n ASP 110 Ca -0.12 0.00 -0.30 0.00 0.52 0.00 0.00 54.79 54.88 1hfr n ASP 110 Cb 0.52 0.00 -0.04 0.00 -0.72 0.00 0.00 41.12 40.88 1hfr n ASP 110 CO 0.00 0.00 0.00 -0.04 -1.92 0.00 0.00 177.20 175.24 1hfr s MET 111 N 0.00 3.57 -0.20 -0.67 -1.94 -1.26 -0.55 119.30 118.25 1hfr s MET 111 Ca 0.00 -0.19 0.01 0.00 -1.71 0.00 0.00 55.69 53.80 1hfr s MET 111 Cb 0.00 -2.85 0.03 0.00 2.01 0.00 0.00 34.83 34.01 1hfr s MET 111 CO 0.00 0.45 -0.17 0.54 -0.01 0.00 0.00 175.02 175.83 1hfr s VAL 112 N -1.73 2.22 -0.25 -6.03 0.11 0.13 -1.77 120.40 113.09 1hfr s VAL 112 Ca 0.40 -1.03 -0.08 0.00 -2.93 0.00 0.00 61.98 58.34 1hfr s VAL 112 Cb -0.12 -2.01 -0.04 0.00 -1.53 0.00 0.00 36.38 32.68 1hfr s VAL 112 CO 0.26 0.42 0.10 0.26 -3.33 0.00 0.00 175.10 172.81 1hfr s TRP 113 N 1.27 3.14 -0.27 1.54 0.52 -0.03 -1.48 118.94 123.63 1hfr s TRP 113 Ca 0.02 -0.23 -0.19 0.00 0.02 0.00 0.00 56.10 55.72 1hfr s TRP 113 Cb -0.14 -2.26 -0.02 0.00 -1.15 0.00 0.00 33.47 29.90 1hfr s TRP 113 CO -0.10 -0.26 0.59 0.42 0.02 0.00 0.00 176.95 177.61 1hfr s ILE 114 N 1.54 5.00 -1.04 2.03 1.01 -0.40 -1.44 121.20 127.89 1hfr s ILE 114 Ca 0.06 0.94 0.11 0.00 0.00 0.00 0.00 60.65 61.77 1hfr s ILE 114 Cb -0.15 -3.92 0.29 0.00 0.01 0.00 0.00 42.46 38.70 1hfr s ILE 114 CO 0.05 -0.01 1.22 1.33 0.00 0.00 0.00 174.94 177.54 1hfr n VAL 115 N 5.25 0.87 0.00 2.92 0.24 -0.68 -2.67 118.33 124.26 1hfr n VAL 115 Ca -0.02 -0.94 0.00 0.00 -2.04 0.00 0.00 64.34 61.34 1hfr n VAL 115 Cb 0.49 0.59 0.00 0.00 -1.47 0.00 0.00 33.84 33.46 1hfr n VAL 115 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1hfr n GLY 116 N 0.59 3.64 0.00 7.63 0.00 -1.26 -4.94 105.19 110.84 1hfr n GLY 116 Ca 0.12 -1.77 0.00 0.00 0.00 0.00 0.00 46.02 44.37 1hfr n GLY 116 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1hfr n GLY 117 N -1.56 0.56 0.39 -0.02 0.00 -1.26 -0.84 105.19 102.45 1hfr n GLY 117 Ca 0.00 -1.90 0.16 0.00 0.00 0.00 0.00 46.02 44.28 1hfr n GLY 117 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1hfr h SER 118 N 0.00 0.40 0.23 1.61 0.02 -1.99 -1.82 113.55 112.00 1hfr h SER 118 Ca 0.00 0.03 -0.11 0.00 -0.84 0.00 0.00 61.79 60.87 1hfr h SER 118 Cb 0.00 -0.05 -0.01 0.00 0.14 0.00 0.00 62.40 62.48 1hfr h SER 118 CO 0.00 0.20 -0.42 0.77 -1.14 0.00 0.00 176.83 176.24 1hfr h SER 119 N 0.42 0.26 -0.01 3.07 4.64 -1.96 0.24 113.55 120.21 1hfr h SER 119 Ca 0.40 -0.11 -0.10 0.00 -0.47 0.00 0.00 61.79 61.52 1hfr h SER 119 Cb 0.94 -0.07 0.01 0.00 -0.31 0.00 0.00 62.40 62.96 1hfr h SER 119 CO -0.14 0.65 -0.36 0.58 -0.87 0.00 0.00 176.83 176.69 1hfr h VAL 120 N 0.20 1.49 -0.08 0.95 2.07 -1.79 -2.99 116.25 116.10 1hfr h VAL 120 Ca 0.02 -1.94 -0.00 0.00 0.82 0.00 0.00 66.70 65.59 1hfr h VAL 120 Cb 0.83 2.63 -0.00 0.00 -1.52 0.00 0.00 31.29 33.23 1hfr h VAL 120 CO 0.07 0.55 0.03 1.88 0.02 0.00 0.00 177.57 180.11 1hfr h TYR 121 N -0.32 0.12 -0.97 1.57 0.05 -1.06 -0.32 116.97 116.04 1hfr h TYR 121 Ca -0.04 -0.01 0.22 0.00 0.05 0.00 0.00 58.73 58.94 1hfr h TYR 121 Cb 1.09 -0.04 -0.08 0.00 1.01 0.00 0.00 36.73 38.71 1hfr h TYR 121 CO 0.16 0.24 0.62 -0.22 -1.05 0.00 0.00 178.16 177.91 1hfr h LYS 122 N -0.04 0.49 0.00 4.88 3.64 -0.58 0.20 116.57 125.16 1hfr h LYS 122 Ca 0.03 -0.03 -0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1hfr h LYS 122 Cb 0.17 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 31.88 1hfr h LYS 122 CO -0.00 0.33 -0.00 1.49 -2.27 0.00 0.00 179.45 178.99 1hfr h GLU 123 N 0.51 -0.00 -0.85 1.90 4.81 -1.44 -3.10 114.58 116.41 1hfr h GLU 123 Ca 0.53 0.00 0.06 0.00 -0.13 0.00 0.00 59.36 59.83 1hfr h GLU 123 Cb 1.18 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 30.50 1hfr h GLU 123 CO -0.26 0.88 0.53 0.00 -0.73 0.00 0.00 179.01 179.42 1hfr h ALA 124 N 0.07 1.17 -0.50 2.92 0.00 -0.58 -2.22 119.26 120.12 1hfr h ALA 124 Ca -0.00 -0.01 0.07 0.00 0.00 0.00 0.00 54.91 54.97 1hfr h ALA 124 Cb 0.88 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 18.42 1hfr h ALA 124 CO 0.00 0.26 0.34 0.52 0.00 0.00 0.00 179.25 180.37 1hfr h MET 125 N 0.95 0.38 -0.00 0.00 2.86 -0.65 -2.44 114.93 116.03 1hfr h MET 125 Ca 0.37 -0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.99 1hfr h MET 125 Cb 0.18 -0.09 0.00 0.00 0.06 0.00 0.00 31.60 31.76 1hfr h MET 125 CO -0.18 0.25 -0.93 0.09 1.06 0.00 0.00 176.91 177.20 1hfr n ASN 126 N -4.47 1.09 -4.60 1.22 3.02 -1.13 -4.95 115.26 105.43 1hfr n ASN 126 Ca 0.07 -1.04 -0.35 0.00 -0.03 0.00 0.00 54.58 53.23 1hfr n ASN 126 Cb 0.28 0.95 0.09 0.00 -0.61 0.00 0.00 39.78 40.49 1hfr n ASN 126 CO 0.00 0.00 0.00 1.57 -2.62 0.00 0.00 177.26 176.21 1hfr n HIS 127 N -1.35 0.52 -3.55 3.10 -0.00 -0.85 -4.92 115.22 108.18 1hfr n HIS 127 Ca 0.04 0.38 -0.38 0.00 0.46 0.00 0.00 57.72 58.23 1hfr n HIS 127 Cb 0.34 -2.06 -0.06 0.00 -0.12 0.00 0.00 29.99 28.09 1hfr n HIS 127 CO 0.00 0.00 0.00 -1.25 0.46 0.00 0.00 176.34 175.55 1hfr s PRO 128 N -3.42 3.94 0.00 1.57 0.04 -1.26 -4.96 135.00 130.91 1hfr s PRO 128 Ca 0.72 0.27 0.00 0.00 0.04 0.00 0.00 61.00 62.03 1hfr s PRO 128 Cb -0.33 -3.27 0.00 0.00 0.04 0.00 0.00 34.50 30.94 1hfr s PRO 128 CO 0.52 0.58 0.00 0.41 0.04 0.00 0.00 177.00 178.55 1hfr n GLY 129 N 2.25 0.72 3.66 0.56 0.00 -1.26 -5.02 105.19 106.11 1hfr n GLY 129 Ca -0.14 -2.07 -0.42 0.00 0.00 0.00 0.00 46.02 43.39 1hfr n GLY 129 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1hfr s HIS 130 N -1.21 3.37 0.01 1.61 5.65 -1.26 -3.72 115.29 119.74 1hfr s HIS 130 Ca 0.00 1.37 0.01 0.00 0.25 0.00 0.00 55.06 56.68 1hfr s HIS 130 Cb 0.00 -3.16 -0.01 0.00 -1.18 0.00 0.00 32.58 28.23 1hfr s HIS 130 CO 0.00 -0.39 -0.03 -1.17 -0.65 0.00 0.00 174.74 172.50 1hfr s LEU 131 N 2.79 2.11 -0.04 8.88 2.96 -0.93 -4.48 118.68 129.97 1hfr s LEU 131 Ca 0.41 -0.26 0.06 0.00 -0.22 0.00 0.00 54.13 54.13 1hfr s LEU 131 Cb -0.16 -0.04 -0.02 0.00 0.50 0.00 0.00 46.19 46.47 1hfr s LEU 131 CO 0.09 -0.11 -0.21 -0.54 -1.32 0.00 0.00 176.35 174.25 1hfr s LYS 132 N -0.71 2.36 -0.17 1.98 1.02 -1.19 -1.73 119.74 121.30 1hfr s LYS 132 Ca -0.06 -0.84 -0.03 0.00 0.02 0.00 0.00 55.97 55.07 1hfr s LYS 132 Cb -0.05 -2.20 -0.02 0.00 -0.52 0.00 0.00 37.83 35.05 1hfr s LYS 132 CO -0.00 0.54 -0.07 -0.51 -0.92 0.00 0.00 175.35 174.39 1hfr s LEU 133 N -0.55 2.98 -0.41 3.17 1.02 -0.20 -2.05 118.68 122.66 1hfr s LEU 133 Ca 0.08 -0.27 -0.12 0.00 0.02 0.00 0.00 54.13 53.84 1hfr s LEU 133 Cb -0.11 -1.72 0.04 0.00 0.02 0.00 0.00 46.19 44.42 1hfr s LEU 133 CO 0.00 0.11 0.27 -0.36 0.02 0.00 0.00 176.35 176.39 1hfr s PHE 134 N 0.69 3.26 -0.18 0.29 0.40 0.01 -1.97 117.98 120.48 1hfr s PHE 134 Ca -0.03 -0.97 -0.02 0.00 -0.60 0.00 0.00 56.93 55.31 1hfr s PHE 134 Cb -0.15 -2.67 -0.01 0.00 0.51 0.00 0.00 43.02 40.70 1hfr s PHE 134 CO 0.02 -0.69 -0.09 0.08 0.70 0.00 0.00 175.22 175.24 1hfr s VAL 135 N 1.57 3.16 -0.28 -0.44 1.01 0.21 -2.41 120.40 123.23 1hfr s VAL 135 Ca 0.03 -0.59 -0.14 0.00 0.00 0.00 0.00 61.98 61.28 1hfr s VAL 135 Cb -0.21 -2.38 -0.04 0.00 0.00 0.00 0.00 36.38 33.75 1hfr s VAL 135 CO 0.07 0.48 0.34 -0.89 0.00 0.00 0.00 175.10 175.09 1hfr s THR 136 N 0.95 5.20 -0.34 3.92 2.01 -0.23 0.33 115.64 127.47 1hfr s THR 136 Ca -0.01 0.46 -0.21 0.00 0.31 0.00 0.00 61.69 62.23 1hfr s THR 136 Cb -0.15 -3.68 0.00 0.00 0.01 0.00 0.00 72.50 68.69 1hfr s THR 136 CO -0.00 0.16 0.67 -0.13 -0.69 0.00 0.00 174.62 174.63 1hfr s ARG 137 N 2.01 3.75 -0.36 4.92 1.81 0.23 -1.76 118.95 129.55 1hfr s ARG 137 Ca 0.13 0.19 -0.23 0.00 -1.72 0.00 0.00 55.73 54.10 1hfr s ARG 137 Cb -0.16 -3.79 0.01 0.00 -0.45 0.00 0.00 34.95 30.56 1hfr s ARG 137 CO 0.10 -0.72 0.79 0.42 -0.68 0.00 0.00 175.30 175.21 1hfr s ILE 138 N 2.79 4.72 0.00 1.52 1.09 0.27 -0.86 121.20 130.73 1hfr s ILE 138 Ca 0.26 0.90 -0.01 0.00 -1.10 0.00 0.00 60.65 60.70 1hfr s ILE 138 Cb -0.14 -4.22 -0.06 0.00 -1.06 0.00 0.00 42.46 36.98 1hfr s ILE 138 CO 0.14 -0.44 2.34 0.23 -0.10 0.00 0.00 174.94 177.12 1hfr n MET 139 N 6.44 1.21 -4.05 2.79 2.81 0.28 -2.73 117.12 123.87 1hfr n MET 139 Ca 0.03 -0.22 -0.13 0.00 -1.81 0.00 0.00 57.70 55.57 1hfr n MET 139 Cb 0.48 -1.22 -0.04 0.00 -0.71 0.00 0.00 33.22 31.74 1hfr n MET 139 CO 0.00 0.00 0.00 1.14 1.51 0.00 0.00 175.97 178.62 1hfr s GLN 140 N 0.23 1.87 0.07 0.03 -2.07 -1.26 -4.90 119.66 113.62 1hfr s GLN 140 Ca 0.15 -1.64 -0.11 0.00 -1.82 0.00 0.00 55.36 51.94 1hfr s GLN 140 Cb 0.07 0.46 -0.06 0.00 -1.09 0.00 0.00 33.01 32.39 1hfr s GLN 140 CO 0.00 -0.79 0.40 -0.51 -1.32 0.00 0.00 175.29 173.08 1hfr s ASP 141 N -3.18 6.66 -0.11 12.60 1.11 -1.26 -0.82 116.67 131.68 1hfr s ASP 141 Ca 0.28 0.82 -0.04 0.00 0.18 0.00 0.00 52.55 53.78 1hfr s ASP 141 Cb -0.01 -2.19 0.05 0.00 1.07 0.00 0.00 42.92 41.85 1hfr s ASP 141 CO 0.17 0.19 0.23 -0.36 1.18 0.00 0.00 175.17 176.58 1hfr s PHE 142 N -1.36 -0.32 -0.30 4.23 0.08 -1.26 -4.99 117.98 114.05 1hfr s PHE 142 Ca 0.32 0.79 -0.41 0.00 0.12 0.00 0.00 56.93 57.75 1hfr s PHE 142 Cb -0.14 -0.05 -0.16 0.00 -0.57 0.00 0.00 43.02 42.09 1hfr s PHE 142 CO 0.17 -0.28 1.70 -1.91 -0.10 0.00 0.00 175.22 174.81 1hfr n GLU 143 N 4.83 0.95 -4.48 0.44 2.13 -1.26 -4.83 120.64 118.43 1hfr n GLU 143 Ca -0.15 0.35 -0.23 0.00 0.66 0.00 0.00 57.16 57.79 1hfr n GLU 143 Cb 0.51 -2.00 -0.11 0.00 0.27 0.00 0.00 31.44 30.11 1hfr n GLU 143 CO 0.00 0.00 0.00 -1.12 -0.41 0.00 0.00 177.13 175.60 1hfr s SER 144 N 3.34 2.62 0.00 4.31 0.01 -1.26 -4.79 113.70 117.92 1hfr s SER 144 Ca 0.99 -1.39 0.00 0.00 1.31 0.00 0.00 55.95 56.86 1hfr s SER 144 Cb -1.14 -0.09 0.00 0.00 0.21 0.00 0.00 66.02 65.00 1hfr s SER 144 CO 0.68 -0.60 0.01 -0.90 0.41 0.00 0.00 173.24 172.84 1hfr n ASP 145 N -0.76 0.03 -3.84 2.44 5.68 -0.30 -4.97 116.55 114.82 1hfr n ASP 145 Ca -0.03 -0.33 -0.15 0.00 -0.50 0.00 0.00 54.79 53.78 1hfr n ASP 145 Cb 0.67 0.56 -0.15 0.00 -1.14 0.00 0.00 41.12 41.05 1hfr n ASP 145 CO 0.00 0.00 0.00 0.28 -1.33 0.00 0.00 177.20 176.15 1hfr s THR 146 N -0.56 0.13 0.21 2.12 -1.32 -1.14 -5.02 115.64 110.07 1hfr s THR 146 Ca 0.00 0.05 0.10 0.00 -1.21 0.00 0.00 61.69 60.63 1hfr s THR 146 Cb 0.00 -0.20 -0.05 0.00 -1.51 0.00 0.00 72.50 70.75 1hfr s THR 146 CO 0.00 0.10 -0.20 -0.36 -2.21 0.00 0.00 174.62 171.95 1hfr s PHE 147 N 0.67 2.12 0.17 9.09 0.08 -1.26 0.09 117.98 128.94 1hfr s PHE 147 Ca -0.06 -0.40 -0.24 0.00 0.12 0.00 0.00 56.93 56.34 1hfr s PHE 147 Cb -0.09 -1.00 -0.08 0.00 -0.57 0.00 0.00 43.02 41.27 1hfr s PHE 147 CO -0.01 0.51 0.76 0.12 -0.10 0.00 0.00 175.22 176.50 1hfr s PHE 148 N -2.14 3.87 0.79 0.36 5.36 -0.53 -4.57 117.98 121.11 1hfr s PHE 148 Ca 0.22 1.59 -0.11 0.00 -0.96 0.00 0.00 56.93 57.67 1hfr s PHE 148 Cb -0.06 -2.74 0.06 0.00 -0.34 0.00 0.00 43.02 39.94 1hfr s PHE 148 CO 0.10 0.49 1.09 -1.25 -1.46 0.00 0.00 175.22 174.19 1hfr s PRO 149 N -1.28 2.18 0.15 10.12 0.05 -1.26 -4.96 135.00 140.00 1hfr s PRO 149 Ca 0.37 0.78 -0.31 0.00 0.05 0.00 0.00 61.00 61.88 1hfr s PRO 149 Cb -0.22 -1.92 -0.11 0.00 0.05 0.00 0.00 34.50 32.31 1hfr s PRO 149 CO 0.25 -1.59 1.72 -2.00 0.05 0.00 0.00 177.00 175.43 1hfr s GLU 150 N -5.08 4.16 -0.07 4.56 2.12 -1.26 -4.99 118.70 118.14 1hfr s GLU 150 Ca 0.61 2.52 -0.25 0.00 0.36 0.00 0.00 54.97 58.21 1hfr s GLU 150 Cb -0.15 -3.34 -0.03 0.00 0.26 0.00 0.00 34.13 30.87 1hfr s GLU 150 CO 0.55 -0.75 0.77 0.42 -0.54 0.00 0.00 175.26 175.70 1hfr s ILE 151 N 1.90 5.00 -0.55 -3.70 1.01 -1.26 -5.02 121.20 118.58 1hfr s ILE 151 Ca 0.76 1.57 -0.24 0.00 0.00 0.00 0.00 60.65 62.74 1hfr s ILE 151 Cb -0.46 -4.10 0.04 0.00 0.01 0.00 0.00 42.46 37.95 1hfr s ILE 151 CO 0.33 0.21 0.92 -0.62 0.00 0.00 0.00 174.94 175.78 1hfr s ASP 152 N 0.89 6.34 0.00 3.58 -1.08 -1.26 -4.92 116.67 120.21 1hfr s ASP 152 Ca 0.40 -0.37 0.13 0.00 -0.52 0.00 0.00 52.55 52.19 1hfr s ASP 152 Cb -0.18 -2.43 0.61 0.00 -1.46 0.00 0.00 42.92 39.46 1hfr s ASP 152 CO 0.19 -1.20 1.38 0.18 0.52 0.00 0.00 175.17 176.24 1hfr n LEU 153 N 7.38 0.00 0.19 -1.34 4.77 -1.26 -1.00 117.00 125.74 1hfr n LEU 153 Ca 0.01 0.39 0.08 0.00 -0.03 0.00 0.00 56.01 56.47 1hfr n LEU 153 Cb 0.47 -0.39 0.12 0.00 -2.33 0.00 0.00 43.42 41.29 1hfr n LEU 153 CO 0.63 -0.22 0.68 -0.33 -1.33 0.00 0.00 177.39 176.82 1hfr h GLU 154 N 0.00 0.00 0.00 3.23 5.08 -2.03 -3.36 114.58 117.50 1hfr h GLU 154 Ca 0.00 0.00 -0.17 0.00 -1.00 0.00 0.00 59.36 58.19 1hfr h GLU 154 Cb 0.17 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.39 1hfr h GLU 154 CO 0.00 0.19 -1.65 1.63 -1.00 0.00 0.00 179.01 178.18 1hfr n LYS 155 N -3.15 1.57 -3.87 2.33 5.02 -0.34 -4.98 118.16 114.74 1hfr n LYS 155 Ca 0.03 0.03 -0.35 0.00 -2.02 0.00 0.00 58.31 56.00 1hfr n LYS 155 Cb 0.61 -1.24 -0.09 0.00 -0.02 0.00 0.00 35.03 34.30 1hfr n LYS 155 CO 0.00 0.00 0.00 0.71 -0.52 0.00 0.00 177.40 177.59 1hfr s TYR 156 N -2.23 3.35 -0.16 2.13 2.02 -0.17 -4.47 117.35 117.83 1hfr s TYR 156 Ca -0.09 0.24 -0.08 0.00 -0.37 0.00 0.00 57.07 56.76 1hfr s TYR 156 Cb 0.03 -2.10 -0.04 0.00 -0.40 0.00 0.00 41.96 39.45 1hfr s TYR 156 CO 0.33 0.28 0.12 0.15 -1.57 0.00 0.00 175.55 174.86 1hfr s LYS 157 N 0.22 3.78 -0.05 -0.62 1.02 0.09 -4.43 119.74 119.75 1hfr s LYS 157 Ca 0.07 -0.20 -0.30 0.00 0.02 0.00 0.00 55.97 55.56 1hfr s LYS 157 Cb -0.12 -3.27 -0.03 0.00 -0.52 0.00 0.00 37.83 33.89 1hfr s LYS 157 CO -0.01 0.53 1.20 -1.17 -0.92 0.00 0.00 175.35 174.99 1hfr s LEU 158 N -0.32 4.29 0.40 3.17 2.96 -1.26 -0.90 118.68 127.01 1hfr s LEU 158 Ca 0.11 1.83 -0.22 0.00 -0.22 0.00 0.00 54.13 55.63 1hfr s LEU 158 Cb -0.12 -3.56 -0.11 0.00 0.50 0.00 0.00 46.19 42.91 1hfr s LEU 158 CO 0.01 -0.57 0.94 -0.76 -1.32 0.00 0.00 176.35 174.65 1hfr s LEU 159 N 2.12 4.04 0.48 -0.68 1.43 0.47 -4.96 118.68 121.58 1hfr s LEU 159 Ca 0.56 1.71 0.27 0.00 -1.03 0.00 0.00 54.13 55.65 1hfr s LEU 159 Cb -0.25 -4.40 0.81 0.00 0.03 0.00 0.00 46.19 42.38 1hfr s LEU 159 CO 0.23 -0.29 1.78 1.55 0.23 0.00 0.00 176.35 179.85 1hfr h PRO 160 N 2.22 0.00 -1.35 1.29 0.13 -1.95 -3.45 132.00 128.89 1hfr h PRO 160 Ca -0.48 0.00 0.28 0.00 -0.87 0.00 0.00 66.00 64.93 1hfr h PRO 160 Cb 1.18 0.00 -0.19 0.00 0.13 0.00 0.00 31.00 32.13 1hfr h PRO 160 CO 0.62 0.05 0.86 -1.83 -0.23 0.00 0.00 178.00 177.48 1hfr s GLU 161 N -3.43 0.23 -0.16 0.86 -1.05 -1.26 -5.08 118.70 108.82 1hfr s GLU 161 Ca 0.04 -0.09 -0.09 0.00 -0.15 0.00 0.00 54.97 54.67 1hfr s GLU 161 Cb 0.07 0.10 0.05 0.00 -0.44 0.00 0.00 34.13 33.92 1hfr s GLU 161 CO 0.62 -0.10 0.39 -0.47 0.95 0.00 0.00 175.26 176.64 1hfr s TYR 162 N -2.31 -0.55 0.17 4.83 5.04 -1.26 -5.06 117.35 118.21 1hfr s TYR 162 Ca 0.10 1.19 -0.33 0.00 -2.44 0.00 0.00 57.07 55.59 1hfr s TYR 162 Cb -0.00 0.22 -0.14 0.00 0.35 0.00 0.00 41.96 42.39 1hfr s TYR 162 CO -0.04 -0.31 1.55 -2.30 -1.34 0.00 0.00 175.55 173.10 1hfr n PRO 163 N 4.11 2.12 -0.79 4.97 -0.01 -1.26 -2.39 135.00 141.75 1hfr n PRO 163 Ca -0.23 0.76 0.00 0.00 -0.01 0.00 0.00 63.50 64.03 1hfr n PRO 163 Cb 0.55 -2.51 0.00 0.00 -0.01 0.00 0.00 33.50 31.53 1hfr n PRO 163 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 175.50 175.90 1hfr n GLY 164 N 3.20 0.69 2.94 -1.23 0.00 -1.26 -5.05 105.19 104.47 1hfr n GLY 164 Ca 0.16 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.89 1hfr n GLY 164 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1hfr s VAL 165 N -2.45 1.33 0.17 1.61 1.01 -1.00 -5.09 120.40 115.98 1hfr s VAL 165 Ca 0.00 -0.77 -0.34 0.00 0.00 0.00 0.00 61.98 60.88 1hfr s VAL 165 Cb 0.00 -1.46 -0.13 0.00 0.00 0.00 0.00 36.38 34.79 1hfr s VAL 165 CO 0.00 0.16 1.61 0.18 0.00 0.00 0.00 175.10 177.05 1hfr n LEU 166 N 4.80 3.26 0.08 3.92 4.32 -1.26 -4.56 117.00 127.56 1hfr n LEU 166 Ca -0.13 1.08 0.12 0.00 -0.02 0.00 0.00 56.01 57.05 1hfr n LEU 166 Cb 0.47 -1.45 0.09 0.00 -1.62 0.00 0.00 43.42 40.91 1hfr n LEU 166 CO 0.18 -0.20 0.21 0.28 -1.22 0.00 0.00 177.39 176.64 1hfr h SER 167 N 6.12 0.00 -2.55 -1.43 0.02 -1.94 -3.40 113.55 110.37 1hfr h SER 167 Ca -0.45 -0.13 -0.46 0.00 -0.84 0.00 0.00 61.79 59.92 1hfr h SER 167 Cb 1.24 0.00 0.02 0.00 0.14 0.00 0.00 62.40 63.80 1hfr h SER 167 CO 0.90 0.07 -0.18 1.51 -1.14 0.00 0.00 176.83 177.99 1hfr s ASP 168 N -4.74 5.97 0.02 3.07 -4.77 -1.26 -4.90 116.67 110.06 1hfr s ASP 168 Ca 0.03 0.22 -0.33 0.00 -3.30 0.00 0.00 52.55 49.17 1hfr s ASP 168 Cb 0.12 -1.59 -0.11 0.00 -1.09 0.00 0.00 42.92 40.24 1hfr s ASP 168 CO 0.75 -0.54 1.85 0.52 0.70 0.00 0.00 175.17 178.45 1hfr n VAL 169 N -1.90 0.49 -3.24 2.11 0.31 -1.26 -4.76 118.33 110.07 1hfr n VAL 169 Ca -0.01 -0.09 -0.20 0.00 -0.01 0.00 0.00 64.34 64.03 1hfr n VAL 169 Cb 0.57 -1.97 0.00 0.00 -0.91 0.00 0.00 33.84 31.54 1hfr n VAL 169 CO 0.00 0.00 0.00 -1.10 -1.32 0.00 0.00 176.83 174.41 1hfr s GLN 170 N 3.39 3.05 -0.18 5.55 -1.52 0.13 -4.94 119.66 125.14 1hfr s GLN 170 Ca 0.88 -0.85 -0.10 0.00 -1.95 0.00 0.00 55.36 53.33 1hfr s GLN 170 Cb -0.59 -2.72 0.06 0.00 -0.22 0.00 0.00 33.01 29.54 1hfr s GLN 170 CO 0.44 -0.11 0.44 -2.00 -0.25 0.00 0.00 175.29 173.82 1hfr s GLU 171 N -4.34 0.43 -0.07 2.91 2.12 -1.26 -1.90 118.70 116.59 1hfr s GLU 171 Ca 0.47 0.81 -0.12 0.00 0.36 0.00 0.00 54.97 56.50 1hfr s GLU 171 Cb -0.10 0.02 0.02 0.00 0.26 0.00 0.00 34.13 34.33 1hfr s GLU 171 CO 0.34 -0.15 0.29 -1.21 -0.54 0.00 0.00 175.26 173.99 1hfr s GLU 172 N 1.31 0.48 -0.56 4.30 2.02 0.74 -4.86 118.70 122.13 1hfr s GLU 172 Ca -0.09 0.12 0.00 0.00 0.02 0.00 0.00 54.97 55.02 1hfr s GLU 172 Cb -0.08 0.22 0.00 0.00 0.10 0.00 0.00 34.13 34.38 1hfr s GLU 172 CO -0.12 -0.10 0.00 1.63 0.02 0.00 0.00 175.26 176.69 1hfr n LYS 173 N 2.16 -2.41 -1.18 1.61 5.02 -1.26 0.28 118.16 122.38 1hfr n LYS 173 Ca -0.17 0.32 -0.06 0.00 -2.02 0.00 0.00 58.31 56.38 1hfr n LYS 173 Cb 0.57 -4.81 -0.03 0.00 -0.02 0.00 0.00 35.03 30.74 1hfr n LYS 173 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1hfr n GLY 174 N -0.59 0.85 3.52 0.72 0.00 -1.26 -5.02 105.19 103.40 1hfr n GLY 174 Ca -0.07 -0.66 -0.34 0.00 0.00 0.00 0.00 46.02 44.95 1hfr n GLY 174 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1hfr s ILE 175 N -2.19 3.60 -0.12 -0.61 1.01 0.79 -5.11 121.20 118.57 1hfr s ILE 175 Ca 0.00 -0.50 -0.08 0.00 0.00 0.00 0.00 60.65 60.07 1hfr s ILE 175 Cb 0.00 -2.50 -0.04 0.00 0.01 0.00 0.00 42.46 39.93 1hfr s ILE 175 CO 0.00 0.56 0.17 -0.54 0.00 0.00 0.00 174.94 175.13 1hfr s LYS 176 N -0.32 3.61 0.13 2.79 1.02 -1.26 -0.18 119.74 125.53 1hfr s LYS 176 Ca 0.04 -0.07 -0.10 0.00 0.02 0.00 0.00 55.97 55.87 1hfr s LYS 176 Cb -0.13 -3.23 -0.00 0.00 -0.52 0.00 0.00 37.83 33.95 1hfr s LYS 176 CO 0.02 0.69 0.26 1.52 -0.92 0.00 0.00 175.35 176.93 1hfr s TYR 177 N -0.82 0.24 0.04 3.18 -0.85 -0.80 -0.55 117.35 117.78 1hfr s TYR 177 Ca 0.15 -0.63 -0.00 0.00 -0.52 0.00 0.00 57.07 56.07 1hfr s TYR 177 Cb -0.12 -0.02 -0.03 0.00 0.38 0.00 0.00 41.96 42.17 1hfr s TYR 177 CO 0.04 -0.65 -0.03 -1.59 -1.52 0.00 0.00 175.55 171.80 1hfr s LYS 178 N -3.91 0.46 -0.19 -3.49 -2.85 -0.04 0.17 119.74 109.89 1hfr s LYS 178 Ca 0.11 -0.88 -0.13 0.00 -1.00 0.00 0.00 55.97 54.07 1hfr s LYS 178 Cb 0.04 0.12 -0.05 0.00 -2.06 0.00 0.00 37.83 35.88 1hfr s LYS 178 CO -0.05 -0.07 0.24 -0.06 0.10 0.00 0.00 175.35 175.51 1hfr s PHE 179 N -2.49 3.42 0.13 1.78 0.08 -1.26 0.75 117.98 120.39 1hfr s PHE 179 Ca -0.06 0.48 0.07 0.00 0.12 0.00 0.00 56.93 57.54 1hfr s PHE 179 Cb -0.02 -2.30 -0.04 0.00 -0.57 0.00 0.00 43.02 40.08 1hfr s PHE 179 CO -0.05 0.20 -0.16 -1.21 -0.10 0.00 0.00 175.22 173.91 1hfr s GLU 180 N 0.61 1.10 -0.06 0.44 2.02 0.15 -4.84 118.70 118.11 1hfr s GLU 180 Ca 0.13 -1.27 0.02 0.00 0.02 0.00 0.00 54.97 53.87 1hfr s GLU 180 Cb -0.13 -1.07 0.02 0.00 0.10 0.00 0.00 34.13 33.05 1hfr s GLU 180 CO 0.03 0.21 -0.09 0.54 0.02 0.00 0.00 175.26 175.97 1hfr s VAL 181 N -1.99 0.88 0.15 2.63 0.11 -1.26 0.68 120.40 121.60 1hfr s VAL 181 Ca 0.10 -0.33 0.10 0.00 -2.93 0.00 0.00 61.98 58.92 1hfr s VAL 181 Cb -0.06 -0.84 -0.04 0.00 -1.53 0.00 0.00 36.38 33.91 1hfr s VAL 181 CO 0.04 0.30 -0.23 -0.31 -3.33 0.00 0.00 175.10 171.57 1hfr s TYR 182 N 0.78 2.09 0.02 1.54 1.51 -0.83 -0.39 117.35 122.06 1hfr s TYR 182 Ca -0.13 -0.40 0.00 0.00 -1.01 0.00 0.00 57.07 55.53 1hfr s TYR 182 Cb -0.15 -1.08 -0.01 0.00 -0.11 0.00 0.00 41.96 40.60 1hfr s TYR 182 CO 0.02 0.36 -0.03 -2.00 -1.11 0.00 0.00 175.55 172.80 1hfr s GLU 183 N -2.39 0.27 0.13 -0.62 2.12 -0.08 -1.03 118.70 117.11 1hfr s GLU 183 Ca 0.15 -0.46 0.06 0.00 0.36 0.00 0.00 54.97 55.07 1hfr s GLU 183 Cb -0.08 -0.00 -0.04 0.00 0.26 0.00 0.00 34.13 34.27 1hfr s GLU 183 CO 0.07 -0.02 -0.13 0.21 -0.54 0.00 0.00 175.26 174.85 1hfr s LYS 184 N -1.06 1.05 -0.30 4.30 2.20 -0.70 -0.73 119.74 124.50 1hfr s LYS 184 Ca -0.10 -1.30 -0.05 0.00 -0.36 0.00 0.00 55.97 54.15 1hfr s LYS 184 Cb -0.07 -0.85 0.19 0.00 -1.51 0.00 0.00 37.83 35.58 1hfr s LYS 184 CO -0.01 0.15 0.84 1.21 -0.36 0.00 0.00 175.35 177.18 1hfr s ASN 185 N -2.66 -0.95 0.00 1.43 3.04 -1.26 -2.18 114.94 112.36 1hfr s ASN 185 Ca 0.11 0.29 0.00 0.00 0.04 0.00 0.00 52.86 53.30 1hfr s ASN 185 Cb -0.03 1.67 0.00 0.00 -1.54 0.00 0.00 41.25 41.35 1hfr s ASN 185 CO 0.03 -0.17 0.00 -0.90 -3.04 0.00 0.00 177.10 173.01