#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mut s LYS 2 N 0.00 1.88 -0.28 2.12 -0.14 -1.26 -4.98 119.74 117.08 1mut s LYS 2 Ca 0.00 -1.76 -0.18 0.00 -1.36 0.00 0.00 55.97 52.67 1mut s LYS 2 Cb 0.00 -1.84 -0.02 0.00 -1.68 0.00 0.00 37.83 34.29 1mut s LYS 2 CO 0.00 0.24 0.51 0.21 -0.76 0.00 0.00 175.35 175.56 1mut s LYS 3 N -3.60 3.99 -0.13 1.68 2.47 -1.26 -3.43 119.74 119.46 1mut s LYS 3 Ca 0.32 0.23 0.01 0.00 -1.56 0.00 0.00 55.97 54.97 1mut s LYS 3 Cb -0.02 -3.68 -0.01 0.00 -1.46 0.00 0.00 37.83 32.66 1mut s LYS 3 CO 0.17 -0.40 -0.17 -1.17 0.16 0.00 0.00 175.35 173.94 1mut s LEU 4 N 2.33 2.47 -0.06 5.43 2.96 -1.12 -5.06 118.68 125.63 1mut s LEU 4 Ca 0.21 -0.44 -0.02 0.00 -0.22 0.00 0.00 54.13 53.66 1mut s LEU 4 Cb -0.16 -1.54 0.03 0.00 0.50 0.00 0.00 46.19 45.02 1mut s LEU 4 CO 0.10 0.14 0.03 -1.10 -1.32 0.00 0.00 176.35 174.20 1mut s GLN 5 N 0.49 0.25 0.59 1.98 -0.21 -1.26 -2.04 119.66 119.46 1mut s GLN 5 Ca -0.11 0.23 0.09 0.00 0.02 0.00 0.00 55.36 55.58 1mut s GLN 5 Cb -0.16 -0.79 0.08 0.00 1.00 0.00 0.00 33.01 33.14 1mut s GLN 5 CO 0.05 -0.33 0.72 0.42 -2.12 0.00 0.00 175.29 174.02 1mut s ILE 6 N 2.07 1.91 -0.20 1.08 -1.09 -1.17 -2.91 121.20 120.89 1mut s ILE 6 Ca 0.05 -1.12 -0.04 0.00 -2.23 0.00 0.00 60.65 57.30 1mut s ILE 6 Cb -0.12 -2.03 0.08 0.00 -1.58 0.00 0.00 42.46 38.80 1mut s ILE 6 CO -0.04 0.00 0.16 0.00 -1.23 0.00 0.00 174.94 173.82 1mut s ALA 7 N -2.73 0.13 0.33 9.38 0.00 -1.26 -4.27 121.76 123.34 1mut s ALA 7 Ca 0.55 -0.19 0.09 0.00 0.00 0.00 0.00 51.96 52.41 1mut s ALA 7 Cb -0.04 -1.23 -0.05 0.00 0.00 0.00 0.00 23.12 21.80 1mut s ALA 7 CO 0.35 -1.28 0.08 0.54 0.00 0.00 0.00 175.76 175.46 1mut s VAL 8 N 2.22 2.99 -0.17 0.00 0.11 -1.26 -2.69 120.40 121.60 1mut s VAL 8 Ca 0.05 -1.81 -0.06 0.00 -2.93 0.00 0.00 61.98 57.23 1mut s VAL 8 Cb -0.16 -2.91 0.08 0.00 -1.53 0.00 0.00 36.38 31.86 1mut s VAL 8 CO -0.15 -0.22 0.35 -0.83 -3.33 0.00 0.00 175.10 170.92 1mut s GLY 9 N -3.78 -0.25 0.13 6.54 0.00 -1.26 -4.30 107.32 104.40 1mut s GLY 9 Ca 0.36 1.25 0.00 0.00 0.00 0.00 0.00 44.72 46.33 1mut s GLY 9 CO 0.21 2.16 0.29 -0.42 0.00 0.00 0.00 173.10 175.35 1mut s ILE 10 N 2.45 5.31 0.18 0.90 1.01 -1.24 -4.66 121.20 125.15 1mut s ILE 10 Ca -0.01 -0.47 0.11 0.00 0.00 0.00 0.00 60.65 60.28 1mut s ILE 10 Cb -0.12 -3.70 -0.04 0.00 0.01 0.00 0.00 42.46 38.61 1mut s ILE 10 CO -0.11 -0.03 -0.24 -0.63 0.00 0.00 0.00 174.94 173.94 1mut s ILE 11 N -1.69 2.27 -0.26 2.92 -1.09 -1.26 -2.69 121.20 119.40 1mut s ILE 11 Ca 0.36 -1.96 -0.05 0.00 -2.23 0.00 0.00 60.65 56.77 1mut s ILE 11 Cb -0.12 -2.06 0.14 0.00 -1.58 0.00 0.00 42.46 38.84 1mut s ILE 11 CO 0.28 -0.10 0.51 -0.60 -1.23 0.00 0.00 174.94 173.80 1mut s ARG 12 N -2.55 0.45 0.00 2.79 3.52 -1.26 -1.60 118.95 120.30 1mut s ARG 12 Ca 0.19 0.97 0.00 0.00 -0.13 0.00 0.00 55.73 56.75 1mut s ARG 12 Cb -0.08 0.27 0.00 0.00 -1.56 0.00 0.00 34.95 33.58 1mut s ARG 12 CO 0.09 -0.46 0.00 0.27 -0.81 0.00 0.00 175.30 174.38 1mut n ASN 13 N 5.41 0.00 0.00 -2.12 6.94 -0.78 -3.98 115.26 120.73 1mut n ASN 13 Ca -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.51 1mut n ASN 13 Cb 0.50 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.92 1mut n ASN 13 CO 0.00 0.00 0.00 1.21 -1.03 0.00 0.00 177.26 177.44 1mut n GLU 14 N 0.00 0.00 0.00 -3.83 4.07 -1.26 -2.81 120.64 116.81 1mut n GLU 14 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 1mut n GLU 14 Cb 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.38 1mut n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.06 0.00 0.00 177.13 175.36 1mut n ASN 15 N 3.83 0.00 0.00 4.31 5.15 -1.26 -4.99 115.26 122.30 1mut n ASN 15 Ca 0.00 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.98 1mut n ASN 15 Cb 0.00 0.14 0.00 0.00 -0.53 0.00 0.00 39.78 39.39 1mut n ASN 15 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1mut n ASN 16 N -2.23 0.00 -4.72 1.20 4.05 -1.19 -5.14 115.26 107.23 1mut n ASN 16 Ca 0.00 0.00 -0.31 0.00 0.45 0.00 0.00 54.58 54.72 1mut n ASN 16 Cb 0.00 0.00 -0.08 0.00 1.23 0.00 0.00 39.78 40.93 1mut n ASN 16 CO 0.00 0.00 0.00 -1.61 -3.05 0.00 0.00 177.26 172.60 1mut s GLU 17 N 0.00 2.72 0.21 1.20 2.02 -1.12 -4.04 118.70 119.69 1mut s GLU 17 Ca 0.00 -0.73 0.10 0.00 0.02 0.00 0.00 54.97 54.36 1mut s GLU 17 Cb 0.00 -2.64 -0.04 0.00 0.10 0.00 0.00 34.13 31.55 1mut s GLU 17 CO 0.00 0.57 -0.14 0.96 0.02 0.00 0.00 175.26 176.66 1mut s ILE 18 N -1.30 2.86 -1.22 -1.63 -0.00 -0.66 -1.87 121.20 117.38 1mut s ILE 18 Ca 0.26 -1.93 -0.08 0.00 -0.00 0.00 0.00 60.65 58.90 1mut s ILE 18 Cb -0.12 -2.44 0.21 0.00 -0.00 0.00 0.00 42.46 40.11 1mut s ILE 18 CO 0.18 -0.20 1.79 0.33 -0.00 0.00 0.00 174.94 177.04 1mut n PHE 19 N -0.14 2.71 -0.32 1.37 7.35 -0.63 -1.05 117.46 126.75 1mut n PHE 19 Ca -0.10 -2.72 0.00 0.00 -0.76 0.00 0.00 57.45 53.87 1mut n PHE 19 Cb 0.57 -1.74 0.00 0.00 0.35 0.00 0.00 39.48 38.66 1mut n PHE 19 CO 0.00 0.00 0.00 1.51 -0.76 0.00 0.00 176.76 177.51 1mut n ILE 20 N 2.65 0.00 -3.78 -2.13 0.13 -0.34 -4.51 119.36 111.37 1mut n ILE 20 Ca 0.37 0.00 -0.14 0.00 -1.10 0.00 0.00 62.75 61.88 1mut n ILE 20 Cb 0.35 -1.90 -0.15 0.00 -0.84 0.00 0.00 39.64 37.10 1mut n ILE 20 CO 0.00 0.00 0.00 0.42 2.80 0.00 0.00 176.55 179.77 1mut s THR 21 N 0.09 -0.04 0.20 9.51 -4.23 -1.25 -0.85 115.64 119.06 1mut s THR 21 Ca 0.00 0.16 0.04 0.00 -1.18 0.00 0.00 61.69 60.71 1mut s THR 21 Cb 0.00 -0.11 -0.01 0.00 1.34 0.00 0.00 72.50 73.71 1mut s THR 21 CO 0.00 0.07 0.14 -1.14 -0.54 0.00 0.00 174.62 173.14 1mut n ARG 22 N 3.95 0.39 -2.17 3.99 0.63 -1.26 -2.15 116.66 120.04 1mut n ARG 22 Ca -0.24 -1.92 -0.38 0.00 -0.92 0.00 0.00 57.85 54.38 1mut n ARG 22 Cb 0.53 1.40 -0.03 0.00 0.45 0.00 0.00 32.46 34.81 1mut n ARG 22 CO 0.00 0.00 0.00 -0.98 -2.51 0.00 0.00 177.63 174.14 1mut s ARG 23 N -2.81 2.77 0.00 -0.14 1.70 -1.13 -4.85 118.95 114.49 1mut s ARG 23 Ca 0.19 0.32 0.00 0.00 -0.47 0.00 0.00 55.73 55.78 1mut s ARG 23 Cb 0.01 -4.40 0.00 0.00 -0.57 0.00 0.00 34.95 29.99 1mut s ARG 23 CO 0.14 -2.63 0.21 0.00 -1.08 0.00 0.00 175.30 171.93 1mut n ALA 24 N 11.99 0.00 -2.71 7.88 0.00 -1.26 -4.24 120.51 132.17 1mut n ALA 24 Ca 0.18 0.00 -0.18 0.00 0.00 0.00 0.00 53.44 53.43 1mut n ALA 24 Cb 0.51 0.08 0.00 0.00 0.00 0.00 0.00 19.45 20.04 1mut n ALA 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1mut n ALA 25 N -2.12 3.93 -2.63 0.00 0.00 -1.26 -5.03 120.51 113.39 1mut n ALA 25 Ca 0.00 -3.76 0.00 0.00 0.00 0.00 0.00 53.44 49.68 1mut n ALA 25 Cb 0.00 -0.78 0.00 0.00 0.00 0.00 0.00 19.45 18.67 1mut n ALA 25 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1mut n ASP 26 N -0.18 0.00 -0.96 0.00 -0.08 -1.26 -5.15 116.55 108.93 1mut n ASP 26 Ca 0.24 0.00 0.04 0.00 -1.51 0.00 0.00 54.79 53.56 1mut n ASP 26 Cb 0.69 0.00 -0.02 0.00 2.34 0.00 0.00 41.12 44.13 1mut n ASP 26 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1mut n ALA 27 N -3.00 -1.81 -0.04 -1.67 0.00 -1.26 -4.96 120.51 107.77 1mut n ALA 27 Ca 0.00 0.42 0.00 0.00 0.00 0.00 0.00 53.44 53.86 1mut n ALA 27 Cb 0.00 -1.07 0.00 0.00 0.00 0.00 0.00 19.45 18.38 1mut n ALA 27 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 1mut n HIS 28 N -2.72 0.00 -4.36 0.00 -0.00 -1.26 -5.05 115.22 101.84 1mut n HIS 28 Ca -0.02 0.00 -0.26 0.00 0.46 0.00 0.00 57.72 57.90 1mut n HIS 28 Cb 0.36 0.00 -0.12 0.00 -0.12 0.00 0.00 29.99 30.10 1mut n HIS 28 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 1mut s MET 29 N -0.96 1.33 0.37 1.57 0.23 -1.26 -5.06 119.30 115.52 1mut s MET 29 Ca 0.00 -1.35 0.00 0.00 -1.03 0.00 0.00 55.69 53.31 1mut s MET 29 Cb 0.00 -1.64 0.00 0.00 -1.53 0.00 0.00 34.83 31.66 1mut s MET 29 CO 0.00 0.37 0.00 0.00 -2.03 0.00 0.00 175.02 173.36 1mut n ALA 30 N 0.71 -3.54 -2.77 3.16 0.00 -1.26 -4.81 120.51 111.99 1mut n ALA 30 Ca -0.16 0.52 -0.33 0.00 0.00 0.00 0.00 53.44 53.46 1mut n ALA 30 Cb 0.55 -1.27 -0.07 0.00 0.00 0.00 0.00 19.45 18.66 1mut n ALA 30 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.50 176.70 1mut s ASN 31 N -6.47 5.62 0.00 0.00 0.02 -1.26 -5.01 114.94 107.84 1mut s ASN 31 Ca 0.00 0.13 0.01 0.00 -1.02 0.00 0.00 52.86 51.98 1mut s ASN 31 Cb 0.00 -1.60 -0.01 0.00 0.02 0.00 0.00 41.25 39.67 1mut s ASN 31 CO 0.00 0.27 -0.05 -1.59 0.02 0.00 0.00 177.10 175.75 1mut s LYS 32 N -1.72 0.39 0.30 -0.60 0.00 -1.26 -4.96 119.74 111.89 1mut s LYS 32 Ca 0.22 -0.25 0.05 0.00 0.00 0.00 0.00 55.97 56.00 1mut s LYS 32 Cb -0.12 -0.34 -0.02 0.00 0.00 0.00 0.00 37.83 37.35 1mut s LYS 32 CO 0.13 0.09 0.20 1.47 0.00 0.00 0.00 175.35 177.24 1mut n LEU 33 N 2.74 0.00 0.00 2.77 -0.00 -1.23 -2.85 117.00 118.43 1mut n LEU 33 Ca -0.14 -2.61 0.00 0.00 -0.00 0.00 0.00 56.01 53.25 1mut n LEU 33 Cb 0.58 1.21 0.00 0.00 -0.00 0.00 0.00 43.42 45.20 1mut n LEU 33 CO 0.25 -0.42 0.00 1.21 -0.00 0.00 0.00 177.39 178.42 1mut n GLU 34 N -0.61 0.00 -4.33 1.47 2.13 -0.91 -4.06 120.64 114.33 1mut n GLU 34 Ca 0.03 0.00 -0.29 0.00 0.66 0.00 0.00 57.16 57.55 1mut n GLU 34 Cb 0.50 0.00 -0.12 0.00 0.27 0.00 0.00 31.44 32.10 1mut n GLU 34 CO 0.00 0.00 0.00 -0.06 -0.41 0.00 0.00 177.13 176.66 1mut s PHE 35 N -2.12 2.47 0.00 4.31 0.08 -1.26 -3.96 117.98 117.50 1mut s PHE 35 Ca 0.00 -0.29 0.00 0.00 0.12 0.00 0.00 56.93 56.76 1mut s PHE 35 Cb 0.00 -1.31 0.00 0.00 -0.57 0.00 0.00 43.02 41.14 1mut s PHE 35 CO 0.00 0.38 0.00 -2.30 -0.10 0.00 0.00 175.22 173.20 1mut n PRO 36 N 0.78 1.91 0.00 0.24 -0.02 -1.26 -4.96 135.00 131.69 1mut n PRO 36 Ca -0.16 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.32 1mut n PRO 36 Cb 0.53 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.01 1mut n PRO 36 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1mut n GLY 37 N 0.00 3.05 1.69 -1.23 0.00 -0.46 -4.58 105.19 103.65 1mut n GLY 37 Ca 0.00 -1.84 0.00 0.00 0.00 0.00 0.00 46.02 44.18 1mut n GLY 37 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mut n GLY 38 N -1.75 -1.75 0.00 -0.02 0.00 -1.09 -3.66 105.19 96.92 1mut n GLY 38 Ca 0.00 0.43 0.00 0.00 0.00 0.00 0.00 46.02 46.45 1mut n GLY 38 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1mut n LYS 39 N -3.23 0.00 -2.62 1.61 4.81 -1.26 -4.77 118.16 112.70 1mut n LYS 39 Ca 0.00 0.00 -0.19 0.00 -0.87 0.00 0.00 58.31 57.25 1mut n LYS 39 Cb 0.00 0.00 0.01 0.00 0.02 0.00 0.00 35.03 35.06 1mut n LYS 39 CO 0.00 0.00 0.00 1.51 1.17 0.00 0.00 177.40 180.08 1mut n ILE 40 N -0.09 1.68 0.00 3.15 3.06 -1.15 -4.05 119.36 121.96 1mut n ILE 40 Ca 0.00 -4.12 0.01 0.00 -2.50 0.00 0.00 62.75 56.14 1mut n ILE 40 Cb 0.00 -0.37 0.02 0.00 0.54 0.00 0.00 39.64 39.83 1mut n ILE 40 CO 0.00 0.00 0.00 -0.62 -2.50 0.00 0.00 176.55 173.43 1mut n GLU 41 N -0.25 1.93 0.00 9.51 1.02 -1.26 -4.55 120.64 127.04 1mut n GLU 41 Ca 0.25 -1.31 0.07 0.00 -0.02 0.00 0.00 57.16 56.15 1mut n GLU 41 Cb 0.72 -1.04 0.02 0.00 -0.02 0.00 0.00 31.44 31.12 1mut n GLU 41 CO 0.00 0.00 0.00 -0.12 1.18 0.00 0.00 177.13 178.19 1mut n MET 42 N -0.23 1.53 -4.10 3.49 1.56 -1.26 -5.00 117.12 113.12 1mut n MET 42 Ca 0.02 -0.92 -0.26 0.00 -0.27 0.00 0.00 57.70 56.27 1mut n MET 42 Cb 0.21 -1.21 -0.06 0.00 2.15 0.00 0.00 33.22 34.32 1mut n MET 42 CO 0.00 0.00 0.00 0.20 -0.73 0.00 0.00 175.97 175.44 1mut s GLY 43 N -1.44 2.40 -0.00 -5.12 0.00 -1.26 -4.91 107.32 96.98 1mut s GLY 43 Ca 0.13 -1.74 0.09 0.00 0.00 0.00 0.00 44.72 43.20 1mut s GLY 43 CO 0.27 -1.93 0.31 -2.21 0.00 0.00 0.00 173.10 169.53 1mut n GLU 44 N -1.37 2.78 -4.18 2.90 2.13 -1.26 -4.86 120.64 116.78 1mut n GLU 44 Ca -0.03 -0.03 -0.17 0.00 0.66 0.00 0.00 57.16 57.59 1mut n GLU 44 Cb 0.65 -1.02 -0.06 0.00 0.27 0.00 0.00 31.44 31.28 1mut n GLU 44 CO 0.00 0.00 0.00 0.99 -0.41 0.00 0.00 177.13 177.71 1mut s THR 45 N -2.10 0.00 -2.00 6.31 2.01 -1.26 -5.00 115.64 113.60 1mut s THR 45 Ca 0.01 -1.78 0.17 0.00 0.31 0.00 0.00 61.69 60.40 1mut s THR 45 Cb 0.06 -2.60 0.49 0.00 0.01 0.00 0.00 72.50 70.47 1mut s THR 45 CO 0.36 0.00 1.46 -0.81 -0.69 0.00 0.00 174.62 174.94 1mut n PRO 46 N -0.61 0.65 0.01 4.92 -0.04 -1.26 -2.45 135.00 136.22 1mut n PRO 46 Ca 0.04 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.50 1mut n PRO 46 Cb 0.62 -1.42 0.00 0.00 -0.04 0.00 0.00 33.50 32.66 1mut n PRO 46 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1mut n GLU 47 N -0.92 0.00 -0.30 0.54 1.02 -1.26 -4.46 120.64 115.26 1mut n GLU 47 Ca 0.13 0.00 0.24 0.00 -0.02 0.00 0.00 57.16 57.51 1mut n GLU 47 Cb 0.06 -0.40 0.56 0.00 -0.02 0.00 0.00 31.44 31.64 1mut n GLU 47 CO 0.00 0.00 0.00 1.96 1.18 0.00 0.00 177.13 180.27 1mut h GLN 48 N 0.00 0.31 0.58 3.49 1.08 -1.96 1.18 115.11 119.80 1mut h GLN 48 Ca 0.00 -0.02 -0.03 0.00 -1.45 0.00 0.00 58.65 57.15 1mut h GLN 48 Cb 0.65 -0.07 0.01 0.00 -0.05 0.00 0.00 27.48 28.02 1mut h GLN 48 CO 0.00 0.20 -0.28 0.00 -0.95 0.00 0.00 178.83 177.80 1mut h ALA 49 N 1.58 -0.83 0.00 3.87 0.00 -1.75 -2.97 119.26 119.17 1mut h ALA 49 Ca 0.55 -0.17 -0.05 0.00 0.00 0.00 0.00 54.91 55.24 1mut h ALA 49 Cb 1.55 0.30 0.00 0.00 0.00 0.00 0.00 17.79 19.65 1mut h ALA 49 CO -0.21 -0.77 -0.21 -0.24 0.00 0.00 0.00 179.25 177.81 1mut h VAL 50 N -1.14 1.57 -0.97 0.00 3.04 -1.58 -2.12 116.25 115.04 1mut h VAL 50 Ca -0.08 -1.95 0.22 0.00 -1.01 0.00 0.00 66.70 63.88 1mut h VAL 50 Cb 0.60 2.81 -0.18 0.00 -2.01 0.00 0.00 31.29 32.51 1mut h VAL 50 CO 0.13 0.53 -0.16 0.55 -1.01 0.00 0.00 177.57 177.61 1mut n VAL 51 N -4.54 -0.41 0.08 1.51 3.14 0.40 0.21 118.33 118.73 1mut n VAL 51 Ca -0.10 2.20 -0.09 0.00 -2.96 0.00 0.00 64.34 63.40 1mut n VAL 51 Cb 0.49 -3.10 -0.00 0.00 -1.06 0.00 0.00 33.84 30.16 1mut n VAL 51 CO 0.00 0.00 0.00 -0.09 -6.46 0.00 0.00 176.83 170.28 1mut h ARG 52 N 0.00 0.23 0.00 1.45 2.43 -1.57 -2.58 114.38 114.34 1mut h ARG 52 Ca 0.51 -0.24 0.00 0.00 -0.81 0.00 0.00 59.98 59.44 1mut h ARG 52 Cb 0.87 0.07 0.00 0.00 -0.42 0.00 0.00 29.97 30.49 1mut h ARG 52 CO -0.98 0.96 0.00 0.39 -1.51 0.00 0.00 179.97 178.83 1mut n GLU 53 N -3.68 0.02 0.29 0.20 -0.58 0.57 -1.28 120.64 116.17 1mut n GLU 53 Ca -0.04 0.35 -0.11 0.00 -0.42 0.00 0.00 57.16 56.94 1mut n GLU 53 Cb 0.80 -1.55 -0.05 0.00 -0.57 0.00 0.00 31.44 30.06 1mut n GLU 53 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 1mut h LEU 54 N 0.00 -0.61 0.00 -4.62 7.12 0.33 -2.95 115.31 114.58 1mut h LEU 54 Ca 0.00 0.02 -0.13 0.00 0.13 0.00 0.00 57.88 57.90 1mut h LEU 54 Cb 0.19 0.16 -0.02 0.00 -0.53 0.00 0.00 40.66 40.46 1mut h LEU 54 CO 0.00 -0.43 -0.73 1.56 -0.13 0.00 0.00 178.44 178.71 1mut h GLN 55 N -0.74 0.00 -1.20 1.25 4.20 -1.71 -3.03 115.11 113.88 1mut h GLN 55 Ca -0.07 0.00 -0.04 0.00 0.06 0.00 0.00 58.65 58.59 1mut h GLN 55 Cb 0.56 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.31 1mut h GLN 55 CO 0.12 0.53 0.06 0.39 -0.67 0.00 0.00 178.83 179.25 1mut n GLU 56 N -3.18 1.11 0.04 1.46 -0.58 -0.41 -3.96 120.64 115.12 1mut n GLU 56 Ca -0.00 -0.24 0.00 0.00 -0.42 0.00 0.00 57.16 56.50 1mut n GLU 56 Cb 0.78 -1.09 0.00 0.00 -0.57 0.00 0.00 31.44 30.56 1mut n GLU 56 CO 0.00 0.00 0.00 0.39 -0.48 0.00 0.00 177.13 177.04 1mut n GLU 57 N 0.57 0.00 -0.04 3.49 -0.58 -1.12 -4.83 120.64 118.14 1mut n GLU 57 Ca 0.05 0.00 -0.07 0.00 -0.42 0.00 0.00 57.16 56.71 1mut n GLU 57 Cb 0.58 0.00 -0.03 0.00 -0.57 0.00 0.00 31.44 31.41 1mut n GLU 57 CO 0.00 0.00 0.00 1.55 -0.48 0.00 0.00 177.13 178.20 1mut n VAL 58 N -2.72 0.43 0.00 2.62 3.14 -1.23 -4.92 118.33 115.65 1mut n VAL 58 Ca 0.00 -0.13 0.00 0.00 -2.96 0.00 0.00 64.34 61.25 1mut n VAL 58 Cb 0.00 -1.32 0.00 0.00 -1.06 0.00 0.00 33.84 31.46 1mut n VAL 58 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1mut n GLY 59 N 2.72 0.65 3.95 7.55 0.00 -1.15 -4.99 105.19 113.92 1mut n GLY 59 Ca -0.15 -0.29 -0.23 0.00 0.00 0.00 0.00 46.02 45.35 1mut n GLY 59 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1mut s ILE 60 N -1.32 3.08 0.04 -0.61 -4.36 -1.26 -4.94 121.20 111.83 1mut s ILE 60 Ca 0.00 -0.42 -0.00 0.00 -0.26 0.00 0.00 60.65 59.97 1mut s ILE 60 Cb 0.00 -3.20 -0.00 0.00 1.25 0.00 0.00 42.46 40.51 1mut s ILE 60 CO 0.00 -0.16 -0.01 0.41 0.24 0.00 0.00 174.94 175.42 1mut n THR 61 N -2.45 0.61 0.39 8.37 -1.04 -1.26 -4.74 114.28 114.17 1mut n THR 61 Ca 0.06 0.21 0.00 0.00 -2.04 0.00 0.00 64.05 62.27 1mut n THR 61 Cb 0.59 -1.32 0.00 0.00 -1.82 0.00 0.00 70.33 67.78 1mut n THR 61 CO 0.00 0.00 0.00 -0.81 -0.64 0.00 0.00 175.07 173.62 1mut n PRO 62 N -3.01 0.88 -1.70 -2.82 -0.04 -1.26 -4.65 135.00 122.39 1mut n PRO 62 Ca -0.00 0.00 -0.41 0.00 -0.04 0.00 0.00 63.50 63.05 1mut n PRO 62 Cb 0.01 -1.06 -0.01 0.00 -0.04 0.00 0.00 33.50 32.40 1mut n PRO 62 CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 1mut n GLN 63 N 0.93 3.41 -1.57 0.54 7.27 -1.14 -2.98 117.38 123.84 1mut n GLN 63 Ca 0.00 -2.68 -0.41 0.00 0.07 0.00 0.00 57.00 53.98 1mut n GLN 63 Cb 0.44 -3.01 0.01 0.00 2.41 0.00 0.00 30.24 30.09 1mut n GLN 63 CO 0.00 0.00 0.00 1.58 0.07 0.00 0.00 177.06 178.71 1mut n HIS 64 N 4.54 0.70 -3.96 3.69 -0.00 0.27 -4.82 115.22 115.64 1mut n HIS 64 Ca 0.60 0.56 -0.09 0.00 -0.00 0.00 0.00 57.72 58.79 1mut n HIS 64 Cb 0.32 -2.16 -0.04 0.00 -0.00 0.00 0.00 29.99 28.11 1mut n HIS 64 CO 0.00 0.00 0.00 -0.59 -0.00 0.00 0.00 176.34 175.75 1mut s PHE 65 N -1.35 0.26 0.28 1.57 -0.12 -1.26 -1.46 117.98 115.90 1mut s PHE 65 Ca 0.65 -0.65 -0.12 0.00 -0.05 0.00 0.00 56.93 56.75 1mut s PHE 65 Cb -0.56 0.33 0.05 0.00 -0.63 0.00 0.00 43.02 42.21 1mut s PHE 65 CO 0.56 -1.09 0.62 0.45 -0.05 0.00 0.00 175.22 175.71 1mut n SER 66 N -0.51 -1.70 -4.55 1.98 2.88 -1.15 -4.94 113.62 105.63 1mut n SER 66 Ca -0.02 -2.15 -0.35 0.00 -1.33 0.00 0.00 58.87 55.02 1mut n SER 66 Cb 0.61 2.82 -0.11 0.00 -0.75 0.00 0.00 64.21 66.78 1mut n SER 66 CO 0.00 0.00 0.00 -0.22 -1.23 0.00 0.00 175.04 173.59 1mut s LEU 67 N 0.00 3.57 0.00 2.46 2.96 -1.26 -3.49 118.68 122.92 1mut s LEU 67 Ca 0.13 -0.05 0.00 0.00 -0.22 0.00 0.00 54.13 53.98 1mut s LEU 67 Cb -0.04 -1.91 0.00 0.00 0.50 0.00 0.00 46.19 44.75 1mut s LEU 67 CO 0.08 0.11 0.00 0.33 -1.32 0.00 0.00 176.35 175.56 1mut n PHE 68 N 3.94 0.00 -3.26 5.38 7.35 -1.19 -4.90 117.46 124.78 1mut n PHE 68 Ca -0.17 0.00 0.03 0.00 -0.76 0.00 0.00 57.45 56.56 1mut n PHE 68 Cb 0.52 -0.33 -0.03 0.00 0.35 0.00 0.00 39.48 39.99 1mut n PHE 68 CO 0.00 0.00 0.00 -2.00 -0.76 0.00 0.00 176.76 174.00 1mut s GLU 69 N -0.95 0.17 0.08 -4.13 -6.30 -1.11 -5.06 118.70 101.40 1mut s GLU 69 Ca 0.00 0.40 -0.22 0.00 -2.50 0.00 0.00 54.97 52.66 1mut s GLU 69 Cb 0.00 0.24 -0.07 0.00 0.00 0.00 0.00 34.13 34.30 1mut s GLU 69 CO 0.00 -0.10 0.65 0.21 0.02 0.00 0.00 175.26 176.04 1mut s LYS 70 N 2.46 4.35 0.06 4.30 2.36 -1.26 -4.07 119.74 127.94 1mut s LYS 70 Ca -0.01 0.88 0.01 0.00 -2.55 0.00 0.00 55.97 54.29 1mut s LYS 70 Cb -0.05 -3.28 0.01 0.00 -1.05 0.00 0.00 37.83 33.46 1mut s LYS 70 CO -0.15 0.53 0.09 1.47 1.55 0.00 0.00 175.35 178.83 1mut n LEU 71 N 2.01 0.00 -3.69 5.43 -0.00 -1.25 -4.90 117.00 114.60 1mut n LEU 71 Ca -0.08 -0.23 -0.12 0.00 -0.00 0.00 0.00 56.01 55.59 1mut n LEU 71 Cb 0.50 -0.05 -0.09 0.00 -0.00 0.00 0.00 43.42 43.78 1mut n LEU 71 CO 0.44 -0.53 0.19 -1.61 -0.00 0.00 0.00 177.39 175.87 1mut s GLU 72 N -2.41 0.58 0.36 1.47 2.02 -1.26 -4.19 118.70 115.27 1mut s GLU 72 Ca 0.06 0.78 0.04 0.00 0.02 0.00 0.00 54.97 55.87 1mut s GLU 72 Cb -0.00 0.22 -0.04 0.00 0.10 0.00 0.00 34.13 34.41 1mut s GLU 72 CO 0.04 -0.10 0.12 -0.47 0.02 0.00 0.00 175.26 174.88 1mut s TYR 73 N 0.61 1.77 -0.27 1.61 5.04 -0.39 -5.01 117.35 120.71 1mut s TYR 73 Ca -0.03 -1.24 -0.13 0.00 -2.44 0.00 0.00 57.07 53.24 1mut s TYR 73 Cb -0.05 -1.11 0.09 0.00 0.35 0.00 0.00 41.96 41.25 1mut s TYR 73 CO -0.04 -0.29 0.63 -2.00 -1.34 0.00 0.00 175.55 172.51 1mut s GLU 74 N -3.78 0.61 0.79 4.97 2.12 -1.26 -3.35 118.70 118.81 1mut s GLU 74 Ca 0.29 1.24 -0.05 0.00 0.36 0.00 0.00 54.97 56.81 1mut s GLU 74 Cb 0.04 0.36 0.15 0.00 0.26 0.00 0.00 34.13 34.94 1mut s GLU 74 CO 0.15 -0.17 1.09 -0.06 -0.54 0.00 0.00 175.26 175.73 1mut s PHE 75 N 2.06 1.57 0.20 5.30 0.40 -0.92 -4.91 117.98 121.68 1mut s PHE 75 Ca -0.08 -0.11 0.25 0.00 -0.60 0.00 0.00 56.93 56.39 1mut s PHE 75 Cb -0.08 -3.31 1.36 0.00 0.51 0.00 0.00 43.02 41.50 1mut s PHE 75 CO -0.18 -1.99 1.73 -1.35 0.70 0.00 0.00 175.22 174.13 1mut h PRO 76 N -0.85 0.00 0.00 0.24 0.11 -2.05 -3.24 132.00 126.21 1mut h PRO 76 Ca -0.39 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.72 1mut h PRO 76 Cb 1.26 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.37 1mut h PRO 76 CO 0.39 0.00 0.00 -0.40 -0.21 0.00 0.00 178.00 177.78 1mut n ASP 77 N -2.47 0.00 -4.46 -2.05 5.75 -1.26 -5.14 116.55 106.91 1mut n ASP 77 Ca -0.02 -0.70 -0.30 0.00 -0.01 0.00 0.00 54.79 53.76 1mut n ASP 77 Cb 0.20 0.00 -0.08 0.00 -1.03 0.00 0.00 41.12 40.21 1mut n ASP 77 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 1mut s ARG 78 N 0.00 2.10 -0.21 0.11 1.81 -1.23 -3.27 118.95 118.26 1mut s ARG 78 Ca 0.00 -2.33 -0.01 0.00 -1.72 0.00 0.00 55.73 51.67 1mut s ARG 78 Cb 0.00 -1.11 0.06 0.00 -0.45 0.00 0.00 34.95 33.45 1mut s ARG 78 CO 0.00 -0.44 -0.02 -1.01 -0.68 0.00 0.00 175.30 173.15 1mut s HIS 79 N -3.02 1.80 -0.37 -0.53 3.76 -1.22 -2.17 115.29 113.53 1mut s HIS 79 Ca 0.12 -1.33 -0.09 0.00 -0.15 0.00 0.00 55.06 53.60 1mut s HIS 79 Cb 0.01 -1.34 0.04 0.00 1.11 0.00 0.00 32.58 32.40 1mut s HIS 79 CO 0.08 -0.69 0.19 0.42 -0.85 0.00 0.00 174.74 173.88 1mut s ILE 80 N 1.60 4.31 -0.00 0.60 -1.09 -1.21 -2.79 121.20 122.61 1mut s ILE 80 Ca -0.03 -1.02 0.06 0.00 -2.23 0.00 0.00 60.65 57.43 1mut s ILE 80 Cb -0.18 -3.45 -0.03 0.00 -1.58 0.00 0.00 42.46 37.22 1mut s ILE 80 CO -0.07 -0.26 -0.19 -0.89 -1.23 0.00 0.00 174.94 172.29 1mut s THR 81 N 1.49 2.66 0.20 2.92 2.01 -0.86 -1.27 115.64 122.79 1mut s THR 81 Ca 0.01 -1.04 -0.11 0.00 0.31 0.00 0.00 61.69 60.86 1mut s THR 81 Cb -0.20 -2.05 -0.00 0.00 0.01 0.00 0.00 72.50 70.26 1mut s THR 81 CO 0.05 0.47 0.38 -0.22 -0.69 0.00 0.00 174.62 174.61 1mut s LEU 82 N -1.02 0.61 0.17 4.42 2.96 -1.26 -3.02 118.68 121.54 1mut s LEU 82 Ca 0.12 -0.86 0.09 0.00 -0.22 0.00 0.00 54.13 53.27 1mut s LEU 82 Cb -0.10 1.49 -0.04 0.00 0.50 0.00 0.00 46.19 48.04 1mut s LEU 82 CO 0.02 -1.00 -0.19 0.26 -1.32 0.00 0.00 176.35 174.13 1mut s TRP 83 N -3.98 1.87 -0.42 5.38 0.52 -1.26 -3.79 118.94 117.27 1mut s TRP 83 Ca 0.19 -0.46 0.02 0.00 0.02 0.00 0.00 56.10 55.87 1mut s TRP 83 Cb 0.01 -0.92 0.14 0.00 -1.15 0.00 0.00 33.47 31.55 1mut s TRP 83 CO 0.03 0.36 0.25 -0.06 0.02 0.00 0.00 176.95 177.56 1mut s PHE 84 N -2.09 1.58 -0.38 -1.98 0.40 -1.26 -4.31 117.98 109.94 1mut s PHE 84 Ca 0.17 -2.21 -0.05 0.00 -0.60 0.00 0.00 56.93 54.24 1mut s PHE 84 Cb -0.06 -1.53 0.08 0.00 0.51 0.00 0.00 43.02 42.03 1mut s PHE 84 CO 0.07 -0.79 0.17 1.67 0.70 0.00 0.00 175.22 177.04 1mut s TRP 85 N 0.45 3.42 0.25 0.36 1.48 -1.26 -2.75 118.94 120.89 1mut s TRP 85 Ca 0.20 -1.96 -0.28 0.00 -1.06 0.00 0.00 56.10 53.00 1mut s TRP 85 Cb -0.20 -2.82 -0.09 0.00 -1.16 0.00 0.00 33.47 29.20 1mut s TRP 85 CO -0.03 -0.88 0.90 -0.51 -4.06 0.00 0.00 176.95 172.38 1mut s LEU 86 N 1.27 4.54 0.00 -4.66 2.01 -1.23 -3.73 118.68 116.88 1mut s LEU 86 Ca 0.03 1.84 0.04 0.00 0.01 0.00 0.00 54.13 56.05 1mut s LEU 86 Cb -0.22 -3.67 0.04 0.00 0.01 0.00 0.00 46.19 42.36 1mut s LEU 86 CO -0.01 0.10 0.36 1.33 1.01 0.00 0.00 176.35 179.14 1mut n VAL 87 N 1.21 0.00 0.00 -1.59 0.24 -1.09 -2.96 118.33 114.14 1mut n VAL 87 Ca -0.02 -0.86 0.00 0.00 -2.04 0.00 0.00 64.34 61.43 1mut n VAL 87 Cb 0.48 -0.81 0.00 0.00 -1.47 0.00 0.00 33.84 32.05 1mut n VAL 87 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1mut n GLU 88 N -1.58 0.00 -3.53 7.34 1.02 -0.54 -4.42 120.64 118.94 1mut n GLU 88 Ca 0.07 0.00 -0.16 0.00 -0.02 0.00 0.00 57.16 57.06 1mut n GLU 88 Cb 0.27 -0.64 -0.06 0.00 -0.02 0.00 0.00 31.44 31.00 1mut n GLU 88 CO 0.00 0.00 0.00 -0.98 1.18 0.00 0.00 177.13 177.33 1mut s ARG 89 N -1.99 0.95 0.35 3.49 1.70 -1.24 -4.05 118.95 118.16 1mut s ARG 89 Ca 0.00 0.20 -0.06 0.00 -0.47 0.00 0.00 55.73 55.39 1mut s ARG 89 Cb 0.00 0.45 0.02 0.00 -0.57 0.00 0.00 34.95 34.84 1mut s ARG 89 CO 0.00 -0.30 0.56 1.67 -1.08 0.00 0.00 175.30 176.15 1mut s TRP 90 N -1.29 0.79 -0.49 5.89 -2.14 -1.16 -0.56 118.94 119.98 1mut s TRP 90 Ca -0.08 -1.15 0.03 0.00 2.66 0.00 0.00 56.10 57.56 1mut s TRP 90 Cb -0.00 0.18 0.15 0.00 -3.10 0.00 0.00 33.47 30.69 1mut s TRP 90 CO 0.07 -1.25 0.30 -2.00 -2.66 0.00 0.00 176.95 171.40 1mut s GLU 91 N -2.87 1.50 0.00 3.25 2.12 -1.26 -4.85 118.70 116.59 1mut s GLU 91 Ca 0.26 -2.31 0.00 0.00 0.36 0.00 0.00 54.97 53.28 1mut s GLU 91 Cb -0.02 -2.48 0.00 0.00 0.26 0.00 0.00 34.13 31.89 1mut s GLU 91 CO 0.18 -1.21 0.00 0.41 -0.54 0.00 0.00 175.26 174.09 1mut n GLY 92 N 3.13 1.40 3.65 -1.50 0.00 -1.26 -4.25 105.19 106.35 1mut n GLY 92 Ca 0.13 -1.56 -0.43 0.00 0.00 0.00 0.00 46.02 44.16 1mut n GLY 92 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1mut s GLU 93 N -1.72 4.18 0.94 1.61 2.02 -1.26 -4.99 118.70 119.48 1mut s GLU 93 Ca 0.00 1.22 -0.12 0.00 0.02 0.00 0.00 54.97 56.09 1mut s GLU 93 Cb 0.00 -3.68 0.16 0.00 0.10 0.00 0.00 34.13 30.71 1mut s GLU 93 CO 0.00 -0.73 1.10 -1.25 0.02 0.00 0.00 175.26 174.39 1mut s PRO 94 N 3.36 0.88 0.00 0.39 0.04 -1.26 -4.63 135.00 133.78 1mut s PRO 94 Ca 0.44 0.64 0.00 0.00 0.04 0.00 0.00 61.00 62.12 1mut s PRO 94 Cb -0.14 -1.78 0.00 0.00 0.04 0.00 0.00 34.50 32.62 1mut s PRO 94 CO 0.10 -2.45 0.00 -2.67 0.04 0.00 0.00 177.00 172.01 1mut n TRP 95 N -4.00 -0.75 0.00 0.56 4.27 -1.26 -4.86 117.44 111.40 1mut n TRP 95 Ca 0.06 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.67 1mut n TRP 95 Cb 0.56 0.00 0.00 0.00 -1.36 0.00 0.00 31.31 30.51 1mut n TRP 95 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 1mut n GLY 96 N 5.00 -1.34 1.95 -1.67 0.00 -1.26 -4.84 105.19 103.04 1mut n GLY 96 Ca 0.00 0.45 -0.10 0.00 0.00 0.00 0.00 46.02 46.37 1mut n GLY 96 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1mut n LYS 97 N 0.00 0.86 0.03 1.61 4.76 -1.24 -1.36 118.16 122.82 1mut n LYS 97 Ca 0.00 -1.60 0.00 0.00 -2.87 0.00 0.00 58.31 53.84 1mut n LYS 97 Cb 0.00 -0.06 0.00 0.00 -1.84 0.00 0.00 35.03 33.13 1mut n LYS 97 CO 0.00 0.00 0.00 -1.91 -1.37 0.00 0.00 177.40 174.12 1mut n GLU 98 N -1.54 0.00 0.00 1.97 0.00 -1.26 -4.72 120.64 115.08 1mut n GLU 98 Ca 0.06 0.00 0.15 0.00 0.00 0.00 0.00 57.16 57.38 1mut n GLU 98 Cb 0.30 -0.37 0.84 0.00 0.00 0.00 0.00 31.44 32.22 1mut n GLU 98 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1mut n GLY 99 N 2.75 -0.76 3.38 8.31 0.00 -1.26 -4.73 105.19 112.88 1mut n GLY 99 Ca 0.00 -0.26 -0.33 0.00 0.00 0.00 0.00 46.02 45.43 1mut n GLY 99 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1mut s GLN 100 N -2.01 3.43 0.00 1.61 -1.52 -1.26 -5.04 119.66 114.87 1mut s GLN 100 Ca 0.45 -0.65 0.00 0.00 -1.95 0.00 0.00 55.36 53.21 1mut s GLN 100 Cb 0.22 -2.72 0.00 0.00 -0.22 0.00 0.00 33.01 30.29 1mut s GLN 100 CO 0.36 0.18 0.70 -0.35 -0.25 0.00 0.00 175.29 175.93 1mut n PRO 101 N 3.66 0.00 0.00 2.91 -0.05 -1.26 -4.67 135.00 135.58 1mut n PRO 101 Ca -0.18 0.42 0.00 0.00 -0.05 0.00 0.00 63.50 63.68 1mut n PRO 101 Cb 0.52 -1.30 0.00 0.00 -0.05 0.00 0.00 33.50 32.68 1mut n PRO 101 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 175.50 175.86 1mut n GLY 102 N -0.21 0.85 3.41 0.55 0.00 -1.26 -4.96 105.19 103.58 1mut n GLY 102 Ca 0.00 -1.86 -0.12 0.00 0.00 0.00 0.00 46.02 44.04 1mut n GLY 102 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1mut s GLU 103 N -2.38 1.24 -0.84 1.61 -1.05 -0.03 -4.93 118.70 112.31 1mut s GLU 103 Ca 0.00 -0.46 -0.23 0.00 -0.15 0.00 0.00 54.97 54.13 1mut s GLU 103 Cb 0.00 0.57 0.07 0.00 -0.44 0.00 0.00 34.13 34.33 1mut s GLU 103 CO 0.00 -0.53 1.21 -1.58 0.95 0.00 0.00 175.26 175.31 1mut s TRP 104 N -3.63 2.65 -0.03 4.83 0.51 -1.24 -1.20 118.94 120.84 1mut s TRP 104 Ca 0.01 -0.73 -0.23 0.00 -2.12 0.00 0.00 56.10 53.03 1mut s TRP 104 Cb -0.01 -4.48 -0.04 0.00 -0.81 0.00 0.00 33.47 28.13 1mut s TRP 104 CO -0.12 -1.79 0.69 1.41 -0.51 0.00 0.00 176.95 176.63 1mut s MET 105 N 4.36 4.42 -0.44 4.98 1.75 -0.22 -4.78 119.30 129.36 1mut s MET 105 Ca 0.34 0.88 -0.05 0.00 -1.25 0.00 0.00 55.69 55.62 1mut s MET 105 Cb -0.07 -3.40 0.12 0.00 2.84 0.00 0.00 34.83 34.31 1mut s MET 105 CO 0.01 0.18 0.26 -1.54 -0.65 0.00 0.00 175.02 173.28 1mut s SER 106 N 0.39 5.39 0.00 1.11 1.04 -1.26 -1.65 113.70 118.71 1mut s SER 106 Ca 0.36 -2.06 0.00 0.00 0.48 0.00 0.00 55.95 54.73 1mut s SER 106 Cb -0.18 -1.88 0.00 0.00 0.10 0.00 0.00 66.02 64.05 1mut s SER 106 CO 0.19 -0.58 0.00 0.18 0.98 0.00 0.00 173.24 174.01 1mut n LEU 107 N 4.60 0.00 0.02 2.42 4.77 -1.26 -5.01 117.00 122.54 1mut n LEU 107 Ca -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.95 1mut n LEU 107 Cb 0.41 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.50 1mut n LEU 107 CO 0.36 0.00 0.00 0.52 -1.33 0.00 0.00 177.39 176.94 1mut n VAL 108 N -0.40 0.00 -3.13 4.08 0.31 -1.26 -5.05 118.33 112.87 1mut n VAL 108 Ca 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1mut n VAL 108 Cb 0.00 0.00 -0.01 0.00 -0.91 0.00 0.00 33.84 32.92 1mut n VAL 108 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 1mut s GLY 109 N -2.00 -1.23 0.32 2.92 0.00 -1.26 -4.99 107.32 101.07 1mut s GLY 109 Ca 0.00 0.07 -0.24 0.00 0.00 0.00 0.00 44.72 44.55 1mut s GLY 109 CO 0.00 3.64 0.30 1.04 0.00 0.00 0.00 173.10 178.09 1mut n LEU 110 N 4.15 -2.00 0.00 0.66 4.77 -1.26 -4.77 117.00 118.54 1mut n LEU 110 Ca 0.12 0.96 -0.03 0.00 -0.03 0.00 0.00 56.01 57.03 1mut n LEU 110 Cb 0.57 -0.93 -0.01 0.00 -2.33 0.00 0.00 43.42 40.72 1mut n LEU 110 CO 0.01 -3.59 -0.02 -3.20 -1.33 0.00 0.00 177.39 169.25 1mut n ASN 111 N 2.14 1.19 0.00 -1.43 2.85 -1.26 -3.96 115.26 114.79 1mut n ASN 111 Ca 0.14 -1.23 0.11 0.00 -0.11 0.00 0.00 54.58 53.49 1mut n ASN 111 Cb 0.33 0.10 0.51 0.00 1.24 0.00 0.00 39.78 41.96 1mut n ASN 111 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1mut n ALA 112 N -2.80 2.09 0.31 5.20 0.00 -1.26 -2.81 120.51 121.24 1mut n ALA 112 Ca -0.02 -0.09 -0.16 0.00 0.00 0.00 0.00 53.44 53.18 1mut n ALA 112 Cb 0.07 -1.38 -0.08 0.00 0.00 0.00 0.00 19.45 18.05 1mut n ALA 112 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1mut h ASP 113 N 0.00 -0.66 1.27 0.00 1.82 -1.98 -2.86 116.42 114.00 1mut h ASP 113 Ca 0.00 -0.02 0.00 0.00 -0.39 0.00 0.00 57.03 56.62 1mut h ASP 113 Cb 0.37 0.17 0.00 0.00 0.68 0.00 0.00 39.33 40.55 1mut h ASP 113 CO 0.00 -0.38 -0.09 0.47 -1.61 0.00 0.00 179.24 177.63 1mut n ASP 114 N -5.38 0.62 -4.53 2.28 9.92 -1.24 -4.63 116.55 113.60 1mut n ASP 114 Ca -0.12 0.48 -0.43 0.00 -0.53 0.00 0.00 54.79 54.19 1mut n ASP 114 Cb 0.34 -0.59 -0.06 0.00 -0.64 0.00 0.00 41.12 40.17 1mut n ASP 114 CO 0.00 0.00 0.00 -0.36 0.13 0.00 0.00 177.20 176.97 1mut s PHE 115 N -3.08 3.05 0.33 1.24 0.08 -1.08 -3.56 117.98 114.96 1mut s PHE 115 Ca 0.11 0.07 -0.27 0.00 0.12 0.00 0.00 56.93 56.96 1mut s PHE 115 Cb 0.14 -3.43 -0.13 0.00 -0.57 0.00 0.00 43.02 39.03 1mut s PHE 115 CO 0.60 -0.88 1.01 -2.30 -0.10 0.00 0.00 175.22 173.55 1mut n PRO 116 N 6.38 1.38 -1.70 0.24 -0.02 -1.26 -4.73 135.00 135.30 1mut n PRO 116 Ca -0.00 0.49 -0.43 0.00 -2.02 0.00 0.00 63.50 61.54 1mut n PRO 116 Cb 0.48 -1.92 -0.03 0.00 -0.02 0.00 0.00 33.50 32.01 1mut n PRO 116 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 1mut n PRO 117 N 0.56 2.74 0.00 0.52 -0.02 -1.26 -4.02 135.00 133.52 1mut n PRO 117 Ca 0.09 0.99 0.00 0.00 -2.02 0.00 0.00 63.50 62.56 1mut n PRO 117 Cb 0.34 -2.87 0.00 0.00 -0.02 0.00 0.00 33.50 30.95 1mut n PRO 117 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1mut n ALA 118 N 5.14 0.00 -2.46 3.55 0.00 -1.26 -5.00 120.51 120.48 1mut n ALA 118 Ca 0.18 0.00 -0.23 0.00 0.00 0.00 0.00 53.44 53.38 1mut n ALA 118 Cb 0.36 0.00 0.01 0.00 0.00 0.00 0.00 19.45 19.82 1mut n ALA 118 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1mut n ASN 119 N 0.00 4.20 -0.05 0.00 3.02 -1.26 -4.86 115.26 116.31 1mut n ASN 119 Ca 0.00 -3.54 -0.04 0.00 -0.03 0.00 0.00 54.58 50.97 1mut n ASN 119 Cb 0.00 -0.46 0.19 0.00 -0.61 0.00 0.00 39.78 38.90 1mut n ASN 119 CO 0.00 0.00 0.00 -0.33 -2.62 0.00 0.00 177.26 174.31 1mut h GLU 120 N 2.59 0.64 -0.50 3.52 4.39 -1.94 0.03 114.58 123.31 1mut h GLU 120 Ca 0.24 -0.20 -0.00 0.00 0.34 0.00 0.00 59.36 59.74 1mut h GLU 120 Cb 1.04 -0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 29.61 1mut h GLU 120 CO 0.77 0.74 0.30 -1.35 -1.16 0.00 0.00 179.01 178.31 1mut h PRO 121 N 0.59 0.67 0.00 2.33 0.11 -1.95 -0.82 132.00 132.93 1mut h PRO 121 Ca 0.11 -0.05 -0.38 0.00 0.11 0.00 0.00 66.00 65.78 1mut h PRO 121 Cb 0.54 -0.14 -0.06 0.00 0.11 0.00 0.00 31.00 31.44 1mut h PRO 121 CO 0.03 0.47 -2.33 1.33 -0.21 0.00 0.00 178.00 177.30 1mut n VAL 122 N -4.43 1.31 -0.33 3.15 0.24 -1.20 -4.36 118.33 112.71 1mut n VAL 122 Ca 0.04 -0.39 0.17 0.00 -2.04 0.00 0.00 64.34 62.13 1mut n VAL 122 Cb 0.08 -1.65 0.41 0.00 -1.47 0.00 0.00 33.84 31.21 1mut n VAL 122 CO 0.00 0.00 0.00 0.40 -2.14 0.00 0.00 176.83 175.09 1mut h ILE 123 N -0.58 0.62 -0.74 1.34 1.08 -1.06 0.47 117.51 118.64 1mut h ILE 123 Ca -0.58 -0.20 0.13 0.00 -0.39 0.00 0.00 64.86 63.83 1mut h ILE 123 Cb 1.62 -0.01 -0.09 0.00 -3.07 0.00 0.00 36.82 35.26 1mut h ILE 123 CO -0.27 0.11 0.31 0.00 -0.69 0.00 0.00 178.15 177.60 1mut h ALA 124 N 1.65 1.04 -0.23 1.87 0.00 -1.31 0.07 119.26 122.35 1mut h ALA 124 Ca 0.58 0.10 -0.14 0.00 0.00 0.00 0.00 54.91 55.46 1mut h ALA 124 Cb 1.17 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 19.02 1mut h ALA 124 CO -0.35 -0.18 -0.39 0.87 0.00 0.00 0.00 179.25 179.20 1mut h LYS 125 N 0.47 0.66 0.00 0.00 1.79 -0.32 -2.69 116.57 116.48 1mut h LYS 125 Ca 0.40 -0.41 0.00 0.00 -2.18 0.00 0.00 60.65 58.46 1mut h LYS 125 Cb 0.58 0.04 0.00 0.00 -1.58 0.00 0.00 32.23 31.27 1mut h LYS 125 CO -0.38 1.03 0.00 1.28 -1.08 0.00 0.00 179.45 180.30 1mut n LEU 126 N -4.23 0.00 -0.07 2.94 4.77 -0.37 -2.43 117.00 117.61 1mut n LEU 126 Ca -0.05 0.49 -0.07 0.00 -0.03 0.00 0.00 56.01 56.34 1mut n LEU 126 Cb 0.53 -0.49 -0.01 0.00 -2.33 0.00 0.00 43.42 41.13 1mut n LEU 126 CO 0.46 -0.41 0.89 0.11 -1.33 0.00 0.00 177.39 177.11 1mut h LYS 127 N 0.00 0.14 -0.05 3.23 1.57 -0.69 -0.26 116.57 120.52 1mut h LYS 127 Ca 0.00 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1mut h LYS 127 Cb 0.07 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.35 1mut h LYS 127 CO 0.00 0.10 0.00 2.89 -0.57 0.00 0.00 179.45 181.87 1mut n ARG 128 N -5.09 1.64 0.00 3.15 1.85 -1.02 -4.71 116.66 112.48 1mut n ARG 128 Ca -0.01 -0.93 0.00 0.00 -1.00 0.00 0.00 57.85 55.91 1mut n ARG 128 Cb 0.12 -1.46 0.00 0.00 -1.05 0.00 0.00 32.46 30.07 1mut n ARG 128 CO 0.00 0.00 0.00 -0.11 -0.01 0.00 0.00 177.63 177.51