#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mut n LYS 2 N 0.00 0.00 0.00 0.03 4.76 -1.26 -5.02 118.16 116.67 1mut n LYS 2 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 1mut n LYS 2 Cb 0.00 -0.01 0.00 0.00 -1.84 0.00 0.00 35.03 33.18 1mut n LYS 2 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1mut n LYS 3 N 0.00 3.22 0.00 1.97 4.76 -1.26 -4.98 118.16 121.87 1mut n LYS 3 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 1mut n LYS 3 Cb 0.00 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.19 1mut n LYS 3 CO 0.00 0.00 0.00 1.47 -1.37 0.00 0.00 177.40 177.50 1mut n LEU 4 N 0.00 0.00 -4.73 -0.35 -0.00 -1.10 -1.77 117.00 109.05 1mut n LEU 4 Ca 0.00 0.00 -0.34 0.00 -0.00 0.00 0.00 56.01 55.67 1mut n LEU 4 Cb 0.00 0.00 0.09 0.00 -0.00 0.00 0.00 43.42 43.51 1mut n LEU 4 CO 0.00 0.00 0.79 -1.10 -0.00 0.00 0.00 177.39 177.08 1mut s GLN 5 N 0.75 2.25 0.22 1.47 -0.21 -1.26 -0.21 119.66 122.67 1mut s GLN 5 Ca 0.00 1.70 -0.02 0.00 0.02 0.00 0.00 55.36 57.06 1mut s GLN 5 Cb 0.00 -1.85 -0.03 0.00 1.00 0.00 0.00 33.01 32.12 1mut s GLN 5 CO 0.00 -1.74 0.20 0.42 -2.12 0.00 0.00 175.29 172.05 1mut s ILE 6 N -2.04 0.00 -0.42 1.08 -1.09 0.11 -4.32 121.20 114.52 1mut s ILE 6 Ca 0.73 -1.91 0.02 0.00 -2.23 0.00 0.00 60.65 57.26 1mut s ILE 6 Cb -0.28 -2.47 0.14 0.00 -1.58 0.00 0.00 42.46 38.27 1mut s ILE 6 CO 0.44 0.00 0.23 0.00 -1.23 0.00 0.00 174.94 174.39 1mut s ALA 7 N -4.03 1.84 0.32 9.38 0.00 -1.22 -4.19 121.76 123.87 1mut s ALA 7 Ca 0.37 -2.41 0.06 0.00 0.00 0.00 0.00 51.96 49.98 1mut s ALA 7 Cb 0.05 -1.82 -0.01 0.00 0.00 0.00 0.00 23.12 21.34 1mut s ALA 7 CO 0.14 -2.07 0.43 0.54 0.00 0.00 0.00 175.76 174.79 1mut s VAL 8 N 0.54 4.17 -0.19 0.00 0.11 -1.26 -3.29 120.40 120.48 1mut s VAL 8 Ca 0.18 -1.05 -0.04 0.00 -2.93 0.00 0.00 61.98 58.13 1mut s VAL 8 Cb -0.24 -3.44 0.09 0.00 -1.53 0.00 0.00 36.38 31.26 1mut s VAL 8 CO 0.01 -0.19 0.29 -0.83 -3.33 0.00 0.00 175.10 171.05 1mut s GLY 9 N -4.12 -0.17 -0.24 6.54 0.00 -1.26 -4.18 107.32 103.89 1mut s GLY 9 Ca 0.43 0.76 -0.13 0.00 0.00 0.00 0.00 44.72 45.78 1mut s GLY 9 CO 0.30 2.23 0.29 -0.42 0.00 0.00 0.00 173.10 175.50 1mut s ILE 10 N 2.44 5.26 0.17 0.90 1.01 -1.26 -4.76 121.20 124.96 1mut s ILE 10 Ca 0.06 0.44 0.10 0.00 0.00 0.00 0.00 60.65 61.24 1mut s ILE 10 Cb -0.14 -3.62 -0.04 0.00 0.01 0.00 0.00 42.46 38.67 1mut s ILE 10 CO -0.12 0.26 -0.19 -0.63 0.00 0.00 0.00 174.94 174.26 1mut s ILE 11 N 1.44 2.66 0.00 2.92 1.01 -1.26 -2.37 121.20 125.60 1mut s ILE 11 Ca 0.13 -1.82 0.00 0.00 0.00 0.00 0.00 60.65 58.96 1mut s ILE 11 Cb -0.15 -2.27 0.00 0.00 0.01 0.00 0.00 42.46 40.05 1mut s ILE 11 CO 0.08 -0.06 0.00 -1.14 0.00 0.00 0.00 174.94 173.81 1mut n ARG 12 N 0.34 3.16 0.00 2.79 3.00 -1.05 -1.08 116.66 123.82 1mut n ARG 12 Ca -0.13 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.72 1mut n ARG 12 Cb 0.55 0.00 0.00 0.00 0.00 0.00 0.00 32.46 33.01 1mut n ARG 12 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.63 177.72 1mut n ASN 13 N 0.00 0.00 0.00 6.15 4.13 -0.18 -3.49 115.26 121.86 1mut n ASN 13 Ca 0.00 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.26 1mut n ASN 13 Cb 0.00 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.24 1mut n ASN 13 CO 0.00 0.00 0.00 1.21 0.28 0.00 0.00 177.26 178.75 1mut n GLU 14 N 0.00 0.00 -0.80 3.52 2.13 -1.26 -4.60 120.64 119.63 1mut n GLU 14 Ca 0.00 0.00 -0.09 0.00 0.66 0.00 0.00 57.16 57.73 1mut n GLU 14 Cb 0.00 0.00 0.19 0.00 0.27 0.00 0.00 31.44 31.90 1mut n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1mut n ASN 15 N 1.47 3.90 -1.64 4.31 2.85 -1.26 -4.83 115.26 120.06 1mut n ASN 15 Ca 0.00 -2.98 -0.10 0.00 -0.11 0.00 0.00 54.58 51.39 1mut n ASN 15 Cb 0.00 -0.70 0.02 0.00 1.24 0.00 0.00 39.78 40.34 1mut n ASN 15 CO 0.00 0.00 0.00 -3.20 -2.11 0.00 0.00 177.26 171.95 1mut n ASN 16 N -0.25 -3.73 -0.56 1.20 2.85 -1.26 -4.96 115.26 108.54 1mut n ASN 16 Ca 0.34 -0.17 0.00 0.00 -0.11 0.00 0.00 54.58 54.64 1mut n ASN 16 Cb 1.19 -2.50 0.00 0.00 1.24 0.00 0.00 39.78 39.72 1mut n ASN 16 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 1mut n GLU 17 N -2.33 2.00 -3.71 1.20 1.02 -1.26 -1.62 120.64 115.95 1mut n GLU 17 Ca -0.03 0.00 -0.12 0.00 -0.02 0.00 0.00 57.16 56.99 1mut n GLU 17 Cb 0.54 0.00 -0.07 0.00 -0.02 0.00 0.00 31.44 31.89 1mut n GLU 17 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 1mut s ILE 18 N -0.35 0.07 -1.17 -3.67 1.01 -0.61 -1.01 121.20 115.46 1mut s ILE 18 Ca 0.00 -0.54 -0.05 0.00 0.00 0.00 0.00 60.65 60.06 1mut s ILE 18 Cb 0.00 -0.92 0.24 0.00 0.01 0.00 0.00 42.46 41.79 1mut s ILE 18 CO 0.00 -0.30 1.83 0.33 0.00 0.00 0.00 174.94 176.80 1mut n PHE 19 N 0.60 2.59 -0.15 3.97 7.35 -0.24 -1.27 117.46 130.31 1mut n PHE 19 Ca -0.19 -2.67 0.00 0.00 -0.76 0.00 0.00 57.45 53.83 1mut n PHE 19 Cb 0.59 -1.55 0.00 0.00 0.35 0.00 0.00 39.48 38.88 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 1.69 0.00 -3.84 -2.13 0.13 -0.56 -4.54 119.36 110.11 1mut n ILE 20 Ca 0.41 0.00 -0.12 0.00 -1.10 0.00 0.00 62.75 61.94 1mut n ILE 20 Cb 0.31 -1.32 -0.10 0.00 -0.84 0.00 0.00 39.64 37.68 1mut n ILE 20 CO 0.00 0.00 0.00 -0.89 2.80 0.00 0.00 176.55 178.46 1mut s THR 21 N 0.20 0.06 0.00 9.51 2.01 -1.26 -1.03 115.64 125.12 1mut s THR 21 Ca 0.00 -0.47 0.00 0.00 0.31 0.00 0.00 61.69 61.53 1mut s THR 21 Cb 0.00 -0.41 0.00 0.00 0.01 0.00 0.00 72.50 72.10 1mut s THR 21 CO 0.00 -0.26 0.00 -1.14 -0.69 0.00 0.00 174.62 172.53 1mut n ARG 22 N 1.86 3.59 -1.50 4.92 0.63 -1.26 -1.67 116.66 123.23 1mut n ARG 22 Ca -0.20 0.00 -0.16 0.00 -0.92 0.00 0.00 57.85 56.57 1mut n ARG 22 Cb 0.56 0.00 -0.14 0.00 0.45 0.00 0.00 32.46 33.33 1mut n ARG 22 CO 0.00 0.00 0.00 2.89 -2.51 0.00 0.00 177.63 178.01 1mut n ARG 23 N 0.00 0.24 0.00 -0.14 1.85 0.84 -4.51 116.66 114.95 1mut n ARG 23 Ca 0.00 -0.46 0.03 0.00 -1.00 0.00 0.00 57.85 56.42 1mut n ARG 23 Cb 0.00 -2.32 0.01 0.00 -1.05 0.00 0.00 32.46 29.11 1mut n ARG 23 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1mut n ALA 24 N 11.92 2.56 0.06 2.89 0.00 -1.26 -4.80 120.51 131.88 1mut n ALA 24 Ca 0.54 -0.47 0.00 0.00 0.00 0.00 0.00 53.44 53.51 1mut n ALA 24 Cb 0.30 -0.23 0.00 0.00 0.00 0.00 0.00 19.45 19.52 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 0.03 3.00 -0.20 0.00 0.00 -1.26 -5.00 120.51 117.09 1mut n ALA 25 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.47 1mut n ALA 25 Cb 0.16 0.23 0.00 0.00 0.00 0.00 0.00 19.45 19.84 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 -3.34 0.00 -2.99 0.00 -0.08 -1.26 -5.09 116.55 103.79 1mut n ASP 26 Ca 0.00 0.00 -0.09 0.00 -1.51 0.00 0.00 54.79 53.19 1mut n ASP 26 Cb 0.09 0.14 0.01 0.00 2.34 0.00 0.00 41.12 43.71 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 -2.20 -2.82 -2.61 -1.67 0.00 -1.26 -4.93 120.51 105.01 1mut n ALA 27 Ca 0.00 0.76 -0.40 0.00 0.00 0.00 0.00 53.44 53.80 1mut n ALA 27 Cb 0.00 -2.98 -0.05 0.00 0.00 0.00 0.00 19.45 16.42 1mut n ALA 27 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 1mut s HIS 28 N -2.63 3.62 0.15 0.00 2.46 -1.26 -4.76 115.29 112.86 1mut s HIS 28 Ca 0.19 1.27 0.00 0.00 0.47 0.00 0.00 55.06 56.99 1mut s HIS 28 Cb -0.05 -2.76 0.00 0.00 -0.13 0.00 0.00 32.58 29.64 1mut s HIS 28 CO 0.78 0.17 0.00 -1.33 -2.47 0.00 0.00 174.74 171.89 1mut n MET 29 N 3.40 -4.01 -1.22 2.88 2.81 -1.26 -4.94 117.12 114.78 1mut n MET 29 Ca -0.03 2.98 0.16 0.00 -1.81 0.00 0.00 57.70 59.00 1mut n MET 29 Cb 0.51 -3.07 -0.06 0.00 -0.71 0.00 0.00 33.22 29.89 1mut n MET 29 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1mut n ALA 30 N 1.36 -3.18 -2.02 3.04 0.00 -1.26 -4.81 120.51 113.65 1mut n ALA 30 Ca 0.00 0.60 -0.33 0.00 0.00 0.00 0.00 53.44 53.72 1mut n ALA 30 Cb 0.00 -1.23 -0.06 0.00 0.00 0.00 0.00 19.45 18.16 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 -6.89 6.86 0.02 0.00 0.01 -1.26 -4.96 114.94 108.72 1mut s ASN 31 Ca 0.00 1.44 0.01 0.00 -0.71 0.00 0.00 52.86 53.60 1mut s ASN 31 Cb 0.00 -2.44 -0.01 0.00 0.41 0.00 0.00 41.25 39.21 1mut s ASN 31 CO 0.00 -0.25 -0.05 -0.75 -1.51 0.00 0.00 177.10 174.54 1mut s LYS 32 N -2.99 0.38 0.24 -0.60 2.47 -1.26 -5.01 119.74 112.97 1mut s LYS 32 Ca 0.56 -0.48 0.03 0.00 -1.56 0.00 0.00 55.97 54.52 1mut s LYS 32 Cb -0.10 -0.20 0.03 0.00 -1.46 0.00 0.00 37.83 36.10 1mut s LYS 32 CO 0.16 0.04 0.26 1.28 0.16 0.00 0.00 175.35 177.25 1mut n LEU 33 N 2.08 0.00 0.00 5.43 4.77 -1.20 -0.11 117.00 127.97 1mut n LEU 33 Ca -0.19 -1.15 0.00 0.00 -0.03 0.00 0.00 56.01 54.64 1mut n LEU 33 Cb 0.56 -0.10 0.00 0.00 -2.33 0.00 0.00 43.42 41.56 1mut n LEU 33 CO 0.22 -0.49 0.00 1.21 -1.33 0.00 0.00 177.39 177.00 1mut n GLU 34 N -1.29 0.00 -4.34 3.23 2.13 -0.67 -4.31 120.64 115.38 1mut n GLU 34 Ca 0.03 0.00 -0.21 0.00 0.66 0.00 0.00 57.16 57.64 1mut n GLU 34 Cb 0.26 0.00 -0.16 0.00 0.27 0.00 0.00 31.44 31.81 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 -2.01 1.00 0.00 4.31 0.08 -1.26 -4.32 117.98 115.77 1mut s PHE 35 Ca 0.00 -0.31 0.00 0.00 0.12 0.00 0.00 56.93 56.74 1mut s PHE 35 Cb 0.00 -0.78 0.00 0.00 -0.57 0.00 0.00 43.02 41.67 1mut s PHE 35 CO 0.00 -0.19 0.00 -2.30 -0.10 0.00 0.00 175.22 172.63 1mut n PRO 36 N 3.79 1.50 0.00 0.24 -0.02 -1.26 -4.97 135.00 134.28 1mut n PRO 36 Ca -0.23 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.25 1mut n PRO 36 Cb 0.52 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.00 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 -1.43 0.00 -1.23 0.00 -1.23 -4.15 105.19 97.15 1mut n GLY 37 Ca 0.00 -1.48 0.00 0.00 0.00 0.00 0.00 46.02 44.54 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 -0.76 0.00 3.58 -0.02 0.00 -1.21 -4.37 105.19 102.41 1mut n GLY 38 Ca 0.00 -0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.96 1mut n GLY 38 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1mut s LYS 39 N -1.00 0.61 -0.31 1.61 2.20 -1.26 -4.69 119.74 116.90 1mut s LYS 39 Ca 0.00 -0.25 -0.02 0.00 -0.36 0.00 0.00 55.97 55.34 1mut s LYS 39 Cb 0.00 0.26 0.11 0.00 -1.51 0.00 0.00 37.83 36.69 1mut s LYS 39 CO 0.00 -0.27 0.13 -1.50 -0.36 0.00 0.00 175.35 173.35 1mut s ILE 40 N -2.79 0.41 0.34 5.43 2.07 -1.26 -3.37 121.20 122.03 1mut s ILE 40 Ca 0.08 -1.22 -0.05 0.00 -1.41 0.00 0.00 60.65 58.05 1mut s ILE 40 Cb -0.00 -1.32 0.08 0.00 0.13 0.00 0.00 42.46 41.34 1mut s ILE 40 CO -0.06 -0.75 0.46 -0.62 -1.91 0.00 0.00 174.94 172.07 1mut n GLU 41 N 4.86 -0.36 0.00 3.50 1.02 -1.26 -4.62 120.64 123.78 1mut n GLU 41 Ca -0.02 -0.77 0.00 0.00 -0.02 0.00 0.00 57.16 56.36 1mut n GLU 41 Cb 0.41 -0.46 0.00 0.00 -0.02 0.00 0.00 31.44 31.37 1mut n GLU 41 CO 0.00 0.00 0.00 -1.33 1.18 0.00 0.00 177.13 176.98 1mut n MET 42 N -1.97 0.00 0.00 3.49 2.81 -1.26 -4.67 117.12 115.53 1mut n MET 42 Ca 0.06 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.95 1mut n MET 42 Cb 0.21 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.72 1mut n MET 42 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1mut n GLY 43 N 0.00 1.83 0.00 3.03 0.00 -1.26 -5.06 105.19 103.73 1mut n GLY 43 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1mut n GLY 43 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1mut n GLU 44 N -0.66 0.00 -4.23 1.61 4.71 -1.26 -4.96 120.64 115.85 1mut n GLU 44 Ca 0.00 0.42 -0.17 0.00 -0.01 0.00 0.00 57.16 57.41 1mut n GLU 44 Cb 0.00 -0.94 -0.13 0.00 -1.01 0.00 0.00 31.44 29.36 1mut n GLU 44 CO 0.00 0.00 0.00 0.99 0.09 0.00 0.00 177.13 178.21 1mut s THR 45 N -0.90 0.69 -0.89 2.62 2.01 -1.26 -5.01 115.64 112.90 1mut s THR 45 Ca 0.00 -0.68 0.00 0.00 0.31 0.00 0.00 61.69 61.32 1mut s THR 45 Cb 0.00 -0.64 0.00 0.00 0.01 0.00 0.00 72.50 71.87 1mut s THR 45 CO 0.00 -0.02 0.82 -0.81 -0.69 0.00 0.00 174.62 173.92 1mut n PRO 46 N 2.28 0.00 -0.10 4.92 -0.04 -1.26 -1.27 135.00 139.53 1mut n PRO 46 Ca -0.17 0.34 -0.13 0.00 -0.04 0.00 0.00 63.50 63.50 1mut n PRO 46 Cb 0.56 -1.59 -0.11 0.00 -0.04 0.00 0.00 33.50 32.31 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 -1.32 0.79 0.06 0.54 4.71 -1.26 -4.49 120.64 119.67 1mut n GLU 47 Ca 0.00 0.08 -0.13 0.00 -0.01 0.00 0.00 57.16 57.10 1mut n GLU 47 Cb 0.09 -1.44 -0.08 0.00 -1.01 0.00 0.00 31.44 29.01 1mut n GLU 47 CO 0.00 0.00 0.00 0.37 0.09 0.00 0.00 177.13 177.59 1mut h GLN 48 N 0.00 -0.09 -0.86 3.49 4.15 -1.59 -0.96 115.11 119.26 1mut h GLN 48 Ca -0.48 0.01 0.08 0.00 0.77 0.00 0.00 58.65 59.02 1mut h GLN 48 Cb 1.87 0.02 -0.10 0.00 0.21 0.00 0.00 27.48 29.48 1mut h GLN 48 CO -0.04 0.04 -0.51 0.00 -1.93 0.00 0.00 178.83 176.39 1mut n ALA 49 N -2.18 -0.55 0.14 3.38 0.00 -0.90 0.70 120.51 121.10 1mut n ALA 49 Ca -0.08 0.73 -0.01 0.00 0.00 0.00 0.00 53.44 54.08 1mut n ALA 49 Cb 0.10 -0.09 0.19 0.00 0.00 0.00 0.00 19.45 19.65 1mut n ALA 49 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 177.50 177.26 1mut h VAL 50 N 0.00 1.41 -0.79 0.00 3.04 -1.77 -3.16 116.25 114.98 1mut h VAL 50 Ca 0.14 -2.03 0.11 0.00 -1.01 0.00 0.00 66.70 63.91 1mut h VAL 50 Cb 0.35 2.10 -0.13 0.00 -2.01 0.00 0.00 31.29 31.60 1mut h VAL 50 CO -0.80 0.58 -0.45 1.62 -1.01 0.00 0.00 177.57 177.51 1mut h VAL 51 N 0.00 0.05 -0.21 1.51 3.04 0.17 1.29 116.25 122.09 1mut h VAL 51 Ca -0.01 0.00 -0.07 0.00 -1.01 0.00 0.00 66.70 65.61 1mut h VAL 51 Cb 1.05 0.05 -0.01 0.00 -2.01 0.00 0.00 31.29 30.36 1mut h VAL 51 CO 0.08 0.00 -0.18 -0.09 -1.01 0.00 0.00 177.57 176.36 1mut h ARG 52 N -0.11 0.37 0.00 4.17 2.43 -1.48 -1.18 114.38 118.58 1mut h ARG 52 Ca 0.23 -0.11 0.00 0.00 -0.81 0.00 0.00 59.98 59.29 1mut h ARG 52 Cb 0.54 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.06 1mut h ARG 52 CO -0.83 0.55 0.00 0.39 -1.51 0.00 0.00 179.97 178.56 1mut n GLU 53 N -4.19 0.33 -0.03 0.20 1.02 0.39 -1.35 120.64 117.00 1mut n GLU 53 Ca -0.00 0.09 -0.00 0.00 -0.02 0.00 0.00 57.16 57.22 1mut n GLU 53 Cb 0.34 -1.50 -0.00 0.00 -0.02 0.00 0.00 31.44 30.26 1mut n GLU 53 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 1mut h LEU 54 N 0.00 -0.00 0.00 -4.62 3.38 0.12 -3.35 115.31 110.84 1mut h LEU 54 Ca 0.00 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.89 1mut h LEU 54 Cb 0.16 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 1mut h LEU 54 CO 0.00 0.35 -0.54 1.56 0.09 0.00 0.00 178.44 179.91 1mut h GLN 55 N -0.71 0.00 -0.77 1.13 1.08 -1.63 -2.95 115.11 111.25 1mut h GLN 55 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1mut h GLN 55 Cb 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.43 1mut h GLN 55 CO 0.00 0.33 0.00 -0.85 -0.95 0.00 0.00 178.83 177.36 1mut n GLU 56 N -3.12 1.10 0.05 1.46 -0.00 -0.46 -3.71 120.64 115.96 1mut n GLU 56 Ca 0.01 -0.09 0.00 0.00 -0.00 0.00 0.00 57.16 57.08 1mut n GLU 56 Cb 0.69 -1.41 0.00 0.00 -0.00 0.00 0.00 31.44 30.72 1mut n GLU 56 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 1mut n GLU 57 N -0.08 0.00 0.00 3.44 1.02 -1.23 -4.95 120.64 118.83 1mut n GLU 57 Ca 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.15 1mut n GLU 57 Cb 0.22 -0.11 0.00 0.00 -0.02 0.00 0.00 31.44 31.53 1mut n GLU 57 CO 0.00 0.00 0.00 1.33 1.18 0.00 0.00 177.13 179.64 1mut n VAL 58 N -2.97 0.00 -0.30 2.62 0.24 -1.24 -5.02 118.33 111.66 1mut n VAL 58 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 1mut n VAL 58 Cb 0.00 -0.43 0.00 0.00 -1.47 0.00 0.00 33.84 31.94 1mut n VAL 58 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1mut n GLY 59 N 2.58 0.90 4.00 7.63 0.00 -1.12 -4.69 105.19 114.50 1mut n GLY 59 Ca 0.00 -0.70 -0.21 0.00 0.00 0.00 0.00 46.02 45.11 1mut n GLY 59 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1mut s ILE 60 N -2.18 2.47 -0.29 -0.61 1.01 -1.21 -4.65 121.20 115.74 1mut s ILE 60 Ca 0.00 -0.79 0.20 0.00 0.00 0.00 0.00 60.65 60.06 1mut s ILE 60 Cb 0.00 -2.68 0.48 0.00 0.01 0.00 0.00 42.46 40.27 1mut s ILE 60 CO 0.00 0.00 1.20 1.07 0.00 0.00 0.00 174.94 177.21 1mut n THR 61 N -2.35 0.93 -1.69 2.92 5.66 -1.25 -4.63 114.28 113.87 1mut n THR 61 Ca 0.12 -2.47 -0.62 0.00 -3.05 0.00 0.00 64.05 58.03 1mut n THR 61 Cb 0.60 1.17 -0.08 0.00 -1.55 0.00 0.00 70.33 70.47 1mut n THR 61 CO 0.00 0.00 0.00 -2.65 -3.05 0.00 0.00 175.07 169.37 1mut n PRO 62 N -0.76 0.47 0.00 1.09 -0.01 -1.26 -4.43 135.00 130.10 1mut n PRO 62 Ca 0.01 0.17 0.11 0.00 -0.01 0.00 0.00 63.50 63.79 1mut n PRO 62 Cb 0.82 -1.74 0.02 0.00 -0.01 0.00 0.00 33.50 32.58 1mut n PRO 62 CO 0.00 0.00 0.00 1.04 -0.01 0.00 0.00 175.50 176.53 1mut n GLN 63 N 3.95 0.94 -2.57 -0.52 6.02 -1.06 -4.52 117.38 119.61 1mut n GLN 63 Ca 0.27 -0.76 -0.04 0.00 -0.01 0.00 0.00 57.00 56.46 1mut n GLN 63 Cb 0.04 -1.48 0.04 0.00 1.02 0.00 0.00 30.24 29.86 1mut n GLN 63 CO 0.00 0.00 0.00 1.58 -1.01 0.00 0.00 177.06 177.63 1mut n HIS 64 N -0.37 1.47 -1.89 1.08 -0.00 -1.25 -5.03 115.22 109.23 1mut n HIS 64 Ca 0.08 -2.06 -0.29 0.00 0.46 0.00 0.00 57.72 55.91 1mut n HIS 64 Cb 0.43 -0.25 0.08 0.00 -0.12 0.00 0.00 29.99 30.13 1mut n HIS 64 CO 0.00 0.00 0.00 -0.59 0.46 0.00 0.00 176.34 176.21 1mut s PHE 65 N -3.55 3.07 -0.19 1.57 -0.71 -1.26 -4.28 117.98 112.63 1mut s PHE 65 Ca 0.32 0.86 -0.28 0.00 -1.04 0.00 0.00 56.93 56.79 1mut s PHE 65 Cb 0.34 -3.35 0.10 0.00 -1.21 0.00 0.00 43.02 38.90 1mut s PHE 65 CO -0.03 -1.58 0.86 -1.12 -1.34 0.00 0.00 175.22 172.01 1mut s SER 66 N -4.49 -0.55 -0.72 1.98 0.01 -0.38 -4.98 113.70 104.57 1mut s SER 66 Ca 0.61 0.83 -0.26 0.00 1.31 0.00 0.00 55.95 58.44 1mut s SER 66 Cb -0.11 0.77 -0.00 0.00 0.21 0.00 0.00 66.02 66.89 1mut s SER 66 CO 0.50 -0.34 1.65 -0.22 0.41 0.00 0.00 173.24 175.24 1mut s LEU 67 N -0.46 3.25 0.00 2.44 2.96 -1.26 -1.97 118.68 123.64 1mut s LEU 67 Ca -0.03 -0.17 0.00 0.00 -0.22 0.00 0.00 54.13 53.71 1mut s LEU 67 Cb -0.02 -2.55 0.00 0.00 0.50 0.00 0.00 46.19 44.12 1mut s LEU 67 CO 0.02 -2.18 0.49 0.33 -1.32 0.00 0.00 176.35 173.69 1mut n PHE 68 N 11.50 0.00 -3.80 5.38 7.35 0.01 -4.84 117.46 133.05 1mut n PHE 68 Ca 0.18 0.00 -0.10 0.00 -0.76 0.00 0.00 57.45 56.77 1mut n PHE 68 Cb 0.50 0.00 -0.05 0.00 0.35 0.00 0.00 39.48 40.29 1mut n PHE 68 CO 0.00 0.00 0.00 -1.21 -0.76 0.00 0.00 176.76 174.79 1mut s GLU 69 N -0.99 1.28 -0.21 -4.13 2.02 -1.23 -5.02 118.70 110.43 1mut s GLU 69 Ca 0.00 -0.95 -0.03 0.00 0.02 0.00 0.00 54.97 54.01 1mut s GLU 69 Cb 0.00 0.47 0.06 0.00 0.10 0.00 0.00 34.13 34.76 1mut s GLU 69 CO 0.00 -0.52 0.04 0.21 0.02 0.00 0.00 175.26 175.01 1mut s LYS 70 N -3.90 0.66 0.00 1.61 2.20 -1.26 -1.93 119.74 117.13 1mut s LYS 70 Ca 0.11 -0.49 0.00 0.00 -0.36 0.00 0.00 55.97 55.23 1mut s LYS 70 Cb 0.01 -2.09 0.00 0.00 -1.51 0.00 0.00 37.83 34.24 1mut s LYS 70 CO -0.03 -0.68 0.00 1.47 -0.36 0.00 0.00 175.35 175.75 1mut n LEU 71 N 5.03 0.00 -3.76 5.43 -0.00 -1.25 -5.02 117.00 117.43 1mut n LEU 71 Ca -0.08 0.00 -0.13 0.00 -0.00 0.00 0.00 56.01 55.79 1mut n LEU 71 Cb 0.46 0.00 -0.09 0.00 -0.00 0.00 0.00 43.42 43.79 1mut n LEU 71 CO 0.13 -0.39 0.02 -0.70 -0.00 0.00 0.00 177.39 176.45 1mut s GLU 72 N -1.01 0.57 0.06 1.47 2.12 -1.26 -3.89 118.70 116.76 1mut s GLU 72 Ca 0.00 0.06 0.02 0.00 0.36 0.00 0.00 54.97 55.41 1mut s GLU 72 Cb 0.00 0.26 -0.03 0.00 0.26 0.00 0.00 34.13 34.62 1mut s GLU 72 CO 0.00 -0.13 -0.07 -0.47 -0.54 0.00 0.00 175.26 174.04 1mut s TYR 73 N -0.77 0.72 -0.14 5.30 6.14 -1.19 -5.03 117.35 122.38 1mut s TYR 73 Ca -0.09 -0.61 -0.04 0.00 0.64 0.00 0.00 57.07 56.97 1mut s TYR 73 Cb -0.04 -0.43 0.06 0.00 0.42 0.00 0.00 41.96 41.97 1mut s TYR 73 CO 0.03 -0.10 0.16 -2.00 0.64 0.00 0.00 175.55 174.28 1mut s GLU 74 N -2.19 0.08 0.88 4.97 2.12 -1.26 -1.68 118.70 121.62 1mut s GLU 74 Ca -0.04 0.33 -0.13 0.00 0.36 0.00 0.00 54.97 55.48 1mut s GLU 74 Cb -0.06 -0.86 0.13 0.00 0.26 0.00 0.00 34.13 33.60 1mut s GLU 74 CO -0.01 -0.48 1.21 -0.06 -0.54 0.00 0.00 175.26 175.37 1mut s PHE 75 N 2.27 2.46 -1.24 5.30 0.08 -0.02 -4.88 117.98 121.95 1mut s PHE 75 Ca 0.04 0.65 0.00 0.00 0.12 0.00 0.00 56.93 57.74 1mut s PHE 75 Cb -0.14 -3.64 0.00 0.00 -0.57 0.00 0.00 43.02 38.67 1mut s PHE 75 CO -0.08 -2.16 0.86 -2.30 -0.10 0.00 0.00 175.22 171.44 1mut n PRO 76 N -3.55 0.00 0.00 0.24 -0.02 -1.26 -3.42 135.00 126.99 1mut n PRO 76 Ca 0.10 0.36 0.00 0.00 -2.02 0.00 0.00 63.50 61.94 1mut n PRO 76 Cb 0.60 -1.51 0.00 0.00 -0.02 0.00 0.00 33.50 32.58 1mut n PRO 76 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 1mut n ASP 77 N -1.36 0.00 -4.03 2.55 8.00 -1.26 -5.14 116.55 115.31 1mut n ASP 77 Ca 0.00 -0.15 -0.25 0.00 0.71 0.00 0.00 54.79 55.10 1mut n ASP 77 Cb 0.01 0.00 -0.08 0.00 -0.02 0.00 0.00 41.12 41.03 1mut n ASP 77 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1mut s ARG 78 N 0.00 1.93 0.24 -1.24 1.70 -1.22 -4.33 118.95 116.04 1mut s ARG 78 Ca 0.00 -2.18 0.08 0.00 -0.47 0.00 0.00 55.73 53.16 1mut s ARG 78 Cb 0.00 -0.52 -0.05 0.00 -0.57 0.00 0.00 34.95 33.81 1mut s ARG 78 CO 0.00 -0.51 -0.11 -1.01 -1.08 0.00 0.00 175.30 172.59 1mut s HIS 79 N -3.22 1.88 -0.45 5.89 3.76 -0.73 -0.84 115.29 121.58 1mut s HIS 79 Ca 0.25 -0.60 0.06 0.00 -0.15 0.00 0.00 55.06 54.62 1mut s HIS 79 Cb 0.02 -0.95 0.22 0.00 1.11 0.00 0.00 32.58 32.98 1mut s HIS 79 CO 0.16 0.37 0.64 -0.89 -0.85 0.00 0.00 174.74 174.16 1mut n ILE 80 N -0.49 -0.46 -2.72 0.60 2.08 -0.68 -2.72 119.36 114.97 1mut n ILE 80 Ca -0.07 -2.54 -0.41 0.00 0.56 0.00 0.00 62.75 60.30 1mut n ILE 80 Cb 0.62 -0.27 -0.05 0.00 -0.75 0.00 0.00 39.64 39.19 1mut n ILE 80 CO 0.00 0.00 0.00 -0.89 0.56 0.00 0.00 176.55 176.22 1mut s THR 81 N 0.04 4.27 0.06 1.39 2.01 0.70 -3.17 115.64 120.95 1mut s THR 81 Ca 0.33 2.04 0.04 0.00 0.31 0.00 0.00 61.69 64.41 1mut s THR 81 Cb 0.13 -4.30 -0.03 0.00 0.01 0.00 0.00 72.50 68.31 1mut s THR 81 CO -0.16 0.39 -0.11 -0.22 -0.69 0.00 0.00 174.62 173.83 1mut s LEU 82 N -0.52 2.27 -0.25 4.42 2.96 -1.25 0.04 118.68 126.36 1mut s LEU 82 Ca 0.45 -0.60 0.02 0.00 -0.22 0.00 0.00 54.13 53.77 1mut s LEU 82 Cb -0.25 -0.36 0.06 0.00 0.50 0.00 0.00 46.19 46.14 1mut s LEU 82 CO 0.31 -0.14 -0.07 0.26 -1.32 0.00 0.00 176.35 175.39 1mut s TRP 83 N -1.38 2.75 -1.06 5.38 0.52 -1.26 -3.92 118.94 119.97 1mut s TRP 83 Ca -0.05 -2.00 -0.22 0.00 0.02 0.00 0.00 56.10 53.85 1mut s TRP 83 Cb -0.10 -1.74 0.05 0.00 -1.15 0.00 0.00 33.47 30.53 1mut s TRP 83 CO 0.01 -0.82 1.51 -0.06 0.02 0.00 0.00 176.95 177.61 1mut s PHE 84 N 1.27 2.55 -1.29 -1.98 0.40 -0.81 -4.26 117.98 113.87 1mut s PHE 84 Ca -0.07 -0.92 -0.13 0.00 -0.60 0.00 0.00 56.93 55.21 1mut s PHE 84 Cb -0.19 -4.69 0.13 0.00 0.51 0.00 0.00 43.02 38.78 1mut s PHE 84 CO -0.06 -1.91 1.77 -2.67 0.70 0.00 0.00 175.22 173.04 1mut n TRP 85 N 8.95 3.97 -2.10 0.36 4.27 -1.26 -0.81 117.44 130.83 1mut n TRP 85 Ca 0.36 -3.02 -0.41 0.00 -3.89 0.00 0.00 57.50 50.54 1mut n TRP 85 Cb 0.50 -2.23 -0.03 0.00 -1.36 0.00 0.00 31.31 28.20 1mut n TRP 85 CO 0.00 0.00 0.00 -1.17 -2.29 0.00 0.00 177.69 174.23 1mut s LEU 86 N 1.46 4.39 0.20 5.67 2.96 -0.83 -4.12 118.68 128.41 1mut s LEU 86 Ca 0.44 2.53 -0.05 0.00 -0.22 0.00 0.00 54.13 56.83 1mut s LEU 86 Cb 0.05 -3.61 -0.03 0.00 0.50 0.00 0.00 46.19 43.11 1mut s LEU 86 CO 0.00 -0.64 0.24 0.54 -1.32 0.00 0.00 176.35 175.16 1mut s VAL 87 N 0.25 0.02 0.00 1.68 0.11 -1.00 -1.25 120.40 120.22 1mut s VAL 87 Ca 0.60 -1.74 0.00 0.00 -2.93 0.00 0.00 61.98 57.91 1mut s VAL 87 Cb -0.40 -2.26 0.00 0.00 -1.53 0.00 0.00 36.38 32.20 1mut s VAL 87 CO 0.39 -0.11 0.00 -0.62 -3.33 0.00 0.00 175.10 171.43 1mut n GLU 88 N -0.27 4.20 -4.57 1.54 1.02 -1.26 -2.53 120.64 118.77 1mut n GLU 88 Ca -0.01 0.00 -0.33 0.00 -0.02 0.00 0.00 57.16 56.80 1mut n GLU 88 Cb 0.64 -0.35 -0.11 0.00 -0.02 0.00 0.00 31.44 31.60 1mut n GLU 88 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 1mut s ARG 89 N 0.00 2.65 0.00 3.49 3.00 -1.26 -4.55 118.95 122.28 1mut s ARG 89 Ca 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 55.73 55.10 1mut s ARG 89 Cb 0.00 -2.54 0.00 0.00 0.00 0.00 0.00 34.95 32.41 1mut s ARG 89 CO 0.00 0.63 0.00 -2.67 0.00 0.00 0.00 175.30 173.26 1mut n TRP 90 N 1.93 0.00 -3.29 -0.53 2.14 -1.26 -2.55 117.44 113.87 1mut n TRP 90 Ca -0.17 0.00 -0.18 0.00 2.07 0.00 0.00 57.50 59.22 1mut n TRP 90 Cb 0.53 0.00 -0.07 0.00 -0.81 0.00 0.00 31.31 30.95 1mut n TRP 90 CO 0.00 0.00 0.00 -2.00 2.07 0.00 0.00 177.69 177.76 1mut s GLU 91 N -0.62 0.77 0.00 -2.67 2.12 -1.26 -4.86 118.70 112.18 1mut s GLU 91 Ca 0.00 -1.26 0.00 0.00 0.36 0.00 0.00 54.97 54.07 1mut s GLU 91 Cb 0.00 -0.85 0.00 0.00 0.26 0.00 0.00 34.13 33.54 1mut s GLU 91 CO 0.00 -1.27 0.00 0.41 -0.54 0.00 0.00 175.26 173.86 1mut n GLY 92 N 3.66 -0.56 3.08 -1.50 0.00 -1.26 -3.94 105.19 104.67 1mut n GLY 92 Ca 0.17 -0.76 -0.33 0.00 0.00 0.00 0.00 46.02 45.10 1mut n GLY 92 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1mut s GLU 93 N -1.15 1.86 -0.08 1.61 -1.05 -1.26 -5.02 118.70 113.60 1mut s GLU 93 Ca 0.00 -1.72 -0.40 0.00 -0.15 0.00 0.00 54.97 52.70 1mut s GLU 93 Cb 0.00 -3.29 -0.19 0.00 -0.44 0.00 0.00 34.13 30.20 1mut s GLU 93 CO 0.00 -0.90 1.12 -2.30 0.95 0.00 0.00 175.26 174.13 1mut n PRO 94 N 4.43 0.00 -0.61 -4.83 -0.02 -1.26 -4.58 135.00 128.14 1mut n PRO 94 Ca -0.02 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.46 1mut n PRO 94 Cb 0.42 -1.44 0.00 0.00 -0.02 0.00 0.00 33.50 32.46 1mut n PRO 94 CO 0.00 0.00 0.00 -2.67 1.98 0.00 0.00 175.50 174.81 1mut n TRP 95 N 1.86 -1.08 0.00 6.00 4.27 -1.26 -5.01 117.44 122.22 1mut n TRP 95 Ca 0.21 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.82 1mut n TRP 95 Cb 0.05 0.00 0.00 0.00 -1.36 0.00 0.00 31.31 30.00 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 0.06 2.46 -1.67 0.00 -1.26 -4.82 105.19 104.95 1mut n GLY 96 Ca 0.00 0.46 -0.02 0.00 0.00 0.00 0.00 46.02 46.46 1mut n GLY 96 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1mut n LYS 97 N 0.00 -4.80 -2.02 1.61 4.81 -1.26 -3.98 118.16 112.52 1mut n LYS 97 Ca 0.00 3.53 -0.41 0.00 -0.87 0.00 0.00 58.31 60.56 1mut n LYS 97 Cb 0.00 -4.69 -0.03 0.00 0.02 0.00 0.00 35.03 30.33 1mut n LYS 97 CO 0.00 0.00 0.00 -2.00 1.17 0.00 0.00 177.40 176.57 1mut s GLU 98 N -0.60 3.01 0.00 1.64 2.12 -1.26 -2.23 118.70 121.39 1mut s GLU 98 Ca -0.11 1.08 0.00 0.00 0.36 0.00 0.00 54.97 56.29 1mut s GLU 98 Cb 0.01 -4.28 0.00 0.00 0.26 0.00 0.00 34.13 30.12 1mut s GLU 98 CO 0.31 -2.25 0.00 0.41 -0.54 0.00 0.00 175.26 173.19 1mut n GLY 99 N 5.54 1.00 3.41 -1.50 0.00 -1.26 -5.09 105.19 107.28 1mut n GLY 99 Ca 0.22 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.82 1mut n GLY 99 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1mut s GLN 100 N 0.00 2.91 -0.81 1.61 0.74 -0.94 -5.00 119.66 118.17 1mut s GLN 100 Ca 0.00 -1.14 -0.26 0.00 0.05 0.00 0.00 55.36 54.01 1mut s GLN 100 Cb 0.00 -3.95 -0.12 0.00 1.10 0.00 0.00 33.01 30.04 1mut s GLN 100 CO 0.00 -0.82 2.33 -1.25 -0.55 0.00 0.00 175.29 175.00 1mut s PRO 101 N 1.63 1.76 0.81 1.67 0.04 -1.26 -4.93 135.00 134.71 1mut s PRO 101 Ca 0.04 0.35 -0.07 0.00 0.04 0.00 0.00 61.00 61.36 1mut s PRO 101 Cb -0.21 -4.84 0.15 0.00 0.04 0.00 0.00 34.50 29.65 1mut s PRO 101 CO 0.08 -4.28 1.12 0.20 0.04 0.00 0.00 177.00 174.17 1mut s GLY 102 N 10.37 1.77 0.37 0.56 0.00 -1.26 -3.98 107.32 115.15 1mut s GLY 102 Ca 0.89 -1.49 -0.15 0.00 0.00 0.00 0.00 44.72 43.96 1mut s GLY 102 CO 0.06 -0.85 0.76 -1.83 0.00 0.00 0.00 173.10 171.24 1mut s GLU 103 N -5.44 2.15 -0.43 2.90 -1.05 -0.20 -4.91 118.70 111.72 1mut s GLU 103 Ca 0.69 -1.40 -0.23 0.00 -0.15 0.00 0.00 54.97 53.87 1mut s GLU 103 Cb -0.05 0.61 0.02 0.00 -0.44 0.00 0.00 34.13 34.27 1mut s GLU 103 CO 0.48 -1.00 0.80 -1.58 0.95 0.00 0.00 175.26 174.91 1mut s TRP 104 N -2.58 3.01 -0.03 4.83 0.51 -1.24 -1.49 118.94 121.95 1mut s TRP 104 Ca 0.16 0.27 -0.03 0.00 -2.12 0.00 0.00 56.10 54.38 1mut s TRP 104 Cb -0.05 -3.64 -0.04 0.00 -0.81 0.00 0.00 33.47 28.93 1mut s TRP 104 CO 0.11 -0.95 0.13 1.41 -0.51 0.00 0.00 176.95 177.15 1mut s MET 105 N 3.30 3.30 0.09 4.98 -2.45 -0.40 -4.80 119.30 123.32 1mut s MET 105 Ca 0.31 -0.34 -0.31 0.00 -1.25 0.00 0.00 55.69 54.10 1mut s MET 105 Cb -0.12 -3.02 -0.06 0.00 1.25 0.00 0.00 34.83 32.87 1mut s MET 105 CO 0.22 0.69 1.22 -1.12 1.05 0.00 0.00 175.02 177.07 1mut s SER 106 N -1.65 7.06 -0.83 1.11 0.01 -1.26 -1.57 113.70 116.57 1mut s SER 106 Ca 0.23 2.09 0.01 0.00 1.31 0.00 0.00 55.95 59.59 1mut s SER 106 Cb -0.12 -2.59 0.34 0.00 0.21 0.00 0.00 66.02 63.86 1mut s SER 106 CO 0.14 -0.47 1.57 -0.11 0.41 0.00 0.00 173.24 174.78 1mut n LEU 107 N 3.62 6.40 0.18 2.44 7.94 -0.64 -4.66 117.00 132.29 1mut n LEU 107 Ca 0.08 -5.37 0.12 0.00 -1.11 0.00 0.00 56.01 49.74 1mut n LEU 107 Cb 0.46 -0.93 0.16 0.00 0.53 0.00 0.00 43.42 43.64 1mut n LEU 107 CO 0.56 2.10 0.67 0.58 -1.11 0.00 0.00 177.39 180.19 1mut h VAL 108 N 2.41 0.00 0.00 1.96 2.07 -1.92 -3.41 116.25 117.36 1mut h VAL 108 Ca 0.41 -0.93 0.00 0.00 0.82 0.00 0.00 66.70 67.00 1mut h VAL 108 Cb 0.37 1.84 0.00 0.00 -1.52 0.00 0.00 31.29 31.98 1mut h VAL 108 CO 1.10 0.00 0.00 0.61 0.02 0.00 0.00 177.57 179.30 1mut n GLY 109 N 1.14 0.00 2.90 2.17 0.00 -1.26 -5.10 105.19 105.04 1mut n GLY 109 Ca 0.03 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.66 1mut n GLY 109 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1mut n LEU 110 N 0.00 -1.77 0.00 0.99 0.00 -1.26 -4.91 117.00 110.05 1mut n LEU 110 Ca 0.00 0.84 -0.07 0.00 0.00 0.00 0.00 56.01 56.78 1mut n LEU 110 Cb 0.00 -0.79 -0.01 0.00 0.00 0.00 0.00 43.42 42.61 1mut n LEU 110 CO 0.00 -3.10 0.08 -3.20 0.00 0.00 0.00 177.39 171.17 1mut n ASN 111 N 1.87 -0.64 -0.02 1.96 5.15 -1.26 -3.98 115.26 118.34 1mut n ASN 111 Ca 0.13 -1.89 0.07 0.00 -0.60 0.00 0.00 54.58 52.29 1mut n ASN 111 Cb 0.28 1.20 0.42 0.00 -0.53 0.00 0.00 39.78 41.14 1mut n ASN 111 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1mut n ALA 112 N -1.92 2.58 -0.03 5.20 0.00 -1.26 -3.73 120.51 121.35 1mut n ALA 112 Ca -0.06 -0.11 -0.14 0.00 0.00 0.00 0.00 53.44 53.13 1mut n ALA 112 Cb 0.28 -1.22 -0.11 0.00 0.00 0.00 0.00 19.45 18.39 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 0.09 0.14 1.50 0.00 3.58 -1.97 -3.20 116.42 116.56 1mut h ASP 113 Ca 0.00 -0.70 0.00 0.00 0.42 0.00 0.00 57.03 56.75 1mut h ASP 113 Cb 0.02 -0.04 0.00 0.00 1.72 0.00 0.00 39.33 41.03 1mut h ASP 113 CO 0.00 0.81 0.00 -0.78 -2.88 0.00 0.00 179.24 176.39 1mut h ASP 114 N -0.53 0.00 -3.25 2.28 1.82 -1.98 -3.43 116.42 111.32 1mut h ASP 114 Ca -0.01 0.00 -0.62 0.00 -0.39 0.00 0.00 57.03 56.01 1mut h ASP 114 Cb 0.82 0.00 -0.15 0.00 0.68 0.00 0.00 39.33 40.68 1mut h ASP 114 CO 0.03 0.00 -0.55 -0.36 -1.61 0.00 0.00 179.24 176.75 1mut s PHE 115 N -3.12 3.30 0.85 0.28 0.08 -1.21 -3.27 117.98 114.89 1mut s PHE 115 Ca 0.10 0.15 -0.11 0.00 0.12 0.00 0.00 56.93 57.19 1mut s PHE 115 Cb 0.12 -2.08 0.11 0.00 -0.57 0.00 0.00 43.02 40.59 1mut s PHE 115 CO 0.60 0.22 1.14 -1.25 -0.10 0.00 0.00 175.22 175.83 1mut s PRO 116 N 0.26 1.50 0.41 0.24 0.04 -1.26 -4.77 135.00 131.41 1mut s PRO 116 Ca 0.05 1.50 -0.07 0.00 0.04 0.00 0.00 61.00 62.52 1mut s PRO 116 Cb -0.12 -1.78 0.11 0.00 0.04 0.00 0.00 34.50 32.74 1mut s PRO 116 CO -0.00 -2.27 0.24 -2.30 0.04 0.00 0.00 177.00 172.71 1mut n PRO 117 N -3.81 -2.71 -0.88 0.56 -0.01 -1.26 -4.07 135.00 122.82 1mut n PRO 117 Ca 0.11 -0.40 0.00 0.00 -0.01 0.00 0.00 63.50 63.20 1mut n PRO 117 Cb 0.52 -0.53 0.00 0.00 -0.01 0.00 0.00 33.50 33.48 1mut n PRO 117 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 175.50 175.49 1mut n ALA 118 N -3.74 0.00 -2.60 3.55 0.00 -1.26 -4.84 120.51 111.62 1mut n ALA 118 Ca -0.05 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.25 1mut n ALA 118 Cb 0.17 -0.11 0.02 0.00 0.00 0.00 0.00 19.45 19.53 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 2.49 0.03 0.00 3.02 -1.26 -4.89 115.26 114.65 1mut n ASN 119 Ca 0.00 -2.99 -0.20 0.00 -0.03 0.00 0.00 54.58 51.37 1mut n ASN 119 Cb 0.00 -0.50 -0.10 0.00 -0.61 0.00 0.00 39.78 38.57 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 2.83 0.73 0.00 3.52 4.39 -1.90 -1.26 114.58 122.88 1mut h GLU 120 Ca 0.03 -0.74 -0.03 0.00 0.34 0.00 0.00 59.36 58.96 1mut h GLU 120 Cb 1.12 0.20 -0.00 0.00 -0.10 0.00 0.00 28.75 29.97 1mut h GLU 120 CO 0.59 1.32 -0.13 -1.00 -1.16 0.00 0.00 179.01 178.62 1mut h PRO 121 N 0.43 0.00 0.00 2.33 0.14 -1.99 -0.47 132.00 132.44 1mut h PRO 121 Ca -0.12 0.00 -0.34 0.00 0.14 0.00 0.00 66.00 65.68 1mut h PRO 121 Cb 1.65 0.00 -0.05 0.00 0.14 0.00 0.00 31.00 32.74 1mut h PRO 121 CO 0.20 0.13 -2.12 1.33 0.14 0.00 0.00 178.00 177.68 1mut n VAL 122 N -3.78 1.24 -0.29 1.56 0.24 -1.24 -4.38 118.33 111.68 1mut n VAL 122 Ca -0.02 -0.27 0.09 0.00 -2.04 0.00 0.00 64.34 62.10 1mut n VAL 122 Cb 0.24 -1.84 0.32 0.00 -1.47 0.00 0.00 33.84 31.09 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 -0.80 0.91 -0.98 1.34 1.08 -1.31 0.17 117.51 117.93 1mut h ILE 123 Ca -0.52 -0.28 0.22 0.00 -0.39 0.00 0.00 64.86 63.88 1mut h ILE 123 Cb 1.44 0.01 -0.12 0.00 -3.07 0.00 0.00 36.82 35.08 1mut h ILE 123 CO -0.31 0.15 0.56 0.00 -0.69 0.00 0.00 178.15 177.85 1mut h ALA 124 N 1.57 1.66 0.14 1.87 0.00 -1.24 0.28 119.26 123.53 1mut h ALA 124 Ca 0.43 0.11 -0.28 0.00 0.00 0.00 0.00 54.91 55.18 1mut h ALA 124 Cb 0.53 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.32 1mut h ALA 124 CO -0.20 -0.20 -1.26 -0.22 0.00 0.00 0.00 179.25 177.37 1mut h LYS 125 N 0.62 0.29 0.00 0.00 3.11 -0.93 -3.15 116.57 116.50 1mut h LYS 125 Ca 0.60 -0.49 0.00 0.00 -2.81 0.00 0.00 60.65 57.95 1mut h LYS 125 Cb 1.05 0.18 0.00 0.00 -1.00 0.00 0.00 32.23 32.47 1mut h LYS 125 CO -0.45 1.23 0.00 1.28 -2.81 0.00 0.00 179.45 178.71 1mut n LEU 126 N -3.54 0.00 -0.01 5.20 4.77 0.34 -3.28 117.00 120.49 1mut n LEU 126 Ca -0.09 0.21 -0.12 0.00 -0.03 0.00 0.00 56.01 55.98 1mut n LEU 126 Cb 1.03 -0.21 -0.07 0.00 -2.33 0.00 0.00 43.42 41.84 1mut n LEU 126 CO 0.54 -0.07 0.79 0.11 -1.33 0.00 0.00 177.39 177.43 1mut h LYS 127 N 0.00 0.11 -0.00 3.23 1.57 -0.55 -2.02 116.57 118.90 1mut h LYS 127 Ca 0.00 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 1mut h LYS 127 Cb 0.14 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.43 1mut h LYS 127 CO 0.00 0.29 -0.00 0.54 -0.57 0.00 0.00 179.45 179.70 1mut n ARG 128 N -4.92 1.00 0.00 3.15 1.74 -1.20 -4.01 116.66 112.42 1mut n ARG 128 Ca -0.06 -0.11 0.00 0.00 -0.77 0.00 0.00 57.85 56.90 1mut n ARG 128 Cb 0.14 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.08 1mut n ARG 128 CO 0.00 0.00 0.00 -0.11 -1.52 0.00 0.00 177.63 176.00