#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 0.39 -3.99 2.12 3.00 -1.26 -4.93 118.16 113.49 1mut n LYS 2 Ca 0.00 -0.66 -0.35 0.00 -0.00 0.00 0.00 58.31 57.30 1mut n LYS 2 Cb 0.00 -0.57 -0.09 0.00 0.00 0.00 0.00 35.03 34.37 1mut n LYS 2 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.40 177.55 1mut s LYS 3 N -0.15 3.90 -0.37 1.64 3.01 -1.26 -4.97 119.74 121.54 1mut s LYS 3 Ca 0.00 -0.32 0.08 0.00 -1.01 0.00 0.00 55.97 54.73 1mut s LYS 3 Cb 0.00 -3.21 0.35 0.00 -1.01 0.00 0.00 37.83 33.96 1mut s LYS 3 CO 0.00 0.34 1.33 1.47 0.51 0.00 0.00 175.35 179.00 1mut n LEU 4 N 3.32 -1.73 -3.53 3.17 -0.00 -1.07 -0.27 117.00 116.90 1mut n LEU 4 Ca -0.17 -3.18 0.00 0.00 -0.00 0.00 0.00 56.01 52.66 1mut n LEU 4 Cb 0.52 0.15 -0.04 0.00 -0.00 0.00 0.00 43.42 44.05 1mut n LEU 4 CO 0.35 1.77 0.41 0.00 -0.00 0.00 0.00 177.39 179.91 1mut s GLN 5 N 0.17 0.46 0.08 1.47 -2.07 -1.26 -3.88 119.66 114.62 1mut s GLN 5 Ca 0.18 1.14 -0.15 0.00 -1.82 0.00 0.00 55.36 54.70 1mut s GLN 5 Cb 0.36 0.68 0.03 0.00 -1.09 0.00 0.00 33.01 32.99 1mut s GLN 5 CO -0.08 -0.17 0.36 0.42 -1.32 0.00 0.00 175.29 174.50 1mut s ILE 6 N 2.71 0.08 -0.13 3.63 -1.09 -0.71 -4.06 121.20 121.63 1mut s ILE 6 Ca -0.04 -0.63 -0.05 0.00 -2.23 0.00 0.00 60.65 57.70 1mut s ILE 6 Cb -0.10 -1.08 0.06 0.00 -1.58 0.00 0.00 42.46 39.77 1mut s ILE 6 CO -0.18 -0.35 0.25 0.00 -1.23 0.00 0.00 174.94 173.43 1mut s ALA 7 N -3.19 -0.50 0.08 9.38 0.00 -1.26 -3.88 121.76 122.39 1mut s ALA 7 Ca -0.01 0.85 0.09 0.00 0.00 0.00 0.00 51.96 52.89 1mut s ALA 7 Cb 0.01 -1.02 -0.03 0.00 0.00 0.00 0.00 23.12 22.08 1mut s ALA 7 CO -0.07 -0.67 -0.24 0.54 0.00 0.00 0.00 175.76 175.31 1mut s VAL 8 N 2.40 1.97 -0.12 0.00 0.11 -1.26 -0.65 120.40 122.85 1mut s VAL 8 Ca 0.02 -1.47 -0.00 0.00 -2.93 0.00 0.00 61.98 57.59 1mut s VAL 8 Cb -0.12 -1.73 0.03 0.00 -1.53 0.00 0.00 36.38 33.03 1mut s VAL 8 CO -0.08 0.16 -0.08 -0.83 -3.33 0.00 0.00 175.10 170.94 1mut s GLY 9 N -1.58 0.86 0.50 6.54 0.00 -1.26 -3.83 107.32 108.54 1mut s GLY 9 Ca 0.10 -0.60 -0.00 0.00 0.00 0.00 0.00 44.72 44.22 1mut s GLY 9 CO 0.03 0.80 0.74 -0.42 0.00 0.00 0.00 173.10 174.25 1mut s ILE 10 N 1.69 3.55 0.03 0.90 1.01 -1.10 -4.61 121.20 122.66 1mut s ILE 10 Ca 0.05 -0.48 -0.13 0.00 0.00 0.00 0.00 60.65 60.09 1mut s ILE 10 Cb -0.13 -3.33 0.02 0.00 0.01 0.00 0.00 42.46 39.03 1mut s ILE 10 CO -0.08 -0.25 0.28 -0.63 0.00 0.00 0.00 174.94 174.26 1mut s ILE 11 N -2.68 0.08 -0.10 2.92 1.01 -1.26 -3.11 121.20 118.05 1mut s ILE 11 Ca 0.52 -0.66 0.00 0.00 0.00 0.00 0.00 60.65 60.51 1mut s ILE 11 Cb -0.10 -0.83 0.02 0.00 0.01 0.00 0.00 42.46 41.56 1mut s ILE 11 CO 0.39 -0.36 -0.09 -0.60 0.00 0.00 0.00 174.94 174.28 1mut s ARG 12 N -2.18 1.56 0.00 2.79 3.52 -1.21 -1.36 118.95 122.07 1mut s ARG 12 Ca -0.08 -0.29 0.00 0.00 -0.13 0.00 0.00 55.73 55.24 1mut s ARG 12 Cb -0.02 -1.54 0.00 0.00 -1.56 0.00 0.00 34.95 31.82 1mut s ARG 12 CO -0.01 -0.20 0.00 0.27 -0.81 0.00 0.00 175.30 174.54 1mut n ASN 13 N 4.69 0.00 0.00 -2.12 2.04 -0.95 -3.83 115.26 115.10 1mut n ASN 13 Ca -0.15 -0.95 0.13 0.00 -0.44 0.00 0.00 54.58 53.18 1mut n ASN 13 Cb 0.50 0.00 0.66 0.00 -2.53 0.00 0.00 39.78 38.42 1mut n ASN 13 CO 0.00 0.00 0.00 -0.62 -0.44 0.00 0.00 177.26 176.20 1mut n GLU 14 N -0.95 0.28 -0.40 -3.83 1.02 -1.26 -3.17 120.64 112.33 1mut n GLU 14 Ca 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 57.16 57.18 1mut n GLU 14 Cb 0.00 -1.50 0.16 0.00 -0.02 0.00 0.00 31.44 30.08 1mut n GLU 14 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 1mut n ASN 15 N -1.35 3.06 -4.09 1.62 5.15 -1.26 -4.86 115.26 113.54 1mut n ASN 15 Ca 0.11 -2.43 -0.32 0.00 -0.60 0.00 0.00 54.58 51.34 1mut n ASN 15 Cb 0.25 -0.59 -0.01 0.00 -0.53 0.00 0.00 39.78 38.89 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 0.20 -2.76 -3.94 1.20 5.15 -1.19 -4.94 115.26 108.98 1mut n ASN 16 Ca 0.14 -0.96 -0.10 0.00 -0.60 0.00 0.00 54.58 53.05 1mut n ASN 16 Cb 0.70 -3.07 -0.12 0.00 -0.53 0.00 0.00 39.78 36.77 1mut n ASN 16 CO 0.00 0.00 0.00 -1.61 1.40 0.00 0.00 177.26 177.05 1mut s GLU 17 N -6.76 0.25 0.14 1.20 2.02 -1.26 -2.72 118.70 111.58 1mut s GLU 17 Ca 0.52 -0.45 0.03 0.00 0.02 0.00 0.00 54.97 55.10 1mut s GLU 17 Cb -0.28 0.09 -0.04 0.00 0.10 0.00 0.00 34.13 34.01 1mut s GLU 17 CO 0.90 -0.04 0.19 0.96 0.02 0.00 0.00 175.26 177.28 1mut s ILE 18 N -1.11 4.88 -1.27 -1.63 -0.00 -1.07 -2.23 121.20 118.76 1mut s ILE 18 Ca -0.12 -0.84 -0.11 0.00 -0.00 0.00 0.00 60.65 59.58 1mut s ILE 18 Cb -0.08 -3.47 0.16 0.00 -0.00 0.00 0.00 42.46 39.07 1mut s ILE 18 CO -0.01 -0.05 1.77 0.33 -0.00 0.00 0.00 174.94 176.98 1mut n PHE 19 N -0.27 3.58 -0.14 1.37 7.35 -0.46 -2.66 117.46 126.23 1mut n PHE 19 Ca -0.08 -2.96 0.00 0.00 -0.76 0.00 0.00 57.45 53.66 1mut n PHE 19 Cb 0.54 -2.06 0.00 0.00 0.35 0.00 0.00 39.48 38.31 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 3.84 0.00 -3.49 -2.13 0.13 -0.83 -4.48 119.36 112.40 1mut n ILE 20 Ca 0.40 0.00 -0.16 0.00 -1.10 0.00 0.00 62.75 61.88 1mut n ILE 20 Cb 0.38 -2.00 -0.05 0.00 -0.84 0.00 0.00 39.64 37.14 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 -0.13 0.00 0.11 9.51 2.01 -1.26 -1.13 115.64 124.75 1mut s THR 21 Ca 0.00 -0.00 0.01 0.00 0.31 0.00 0.00 61.69 62.01 1mut s THR 21 Cb 0.00 -1.00 -0.04 0.00 0.01 0.00 0.00 72.50 71.47 1mut s THR 21 CO 0.00 -0.00 -0.04 -0.13 -0.69 0.00 0.00 174.62 173.76 1mut s ARG 22 N -1.87 0.87 -1.45 4.92 0.52 -1.26 -1.17 118.95 119.51 1mut s ARG 22 Ca -0.08 -1.37 -0.08 0.00 -0.52 0.00 0.00 55.73 53.68 1mut s ARG 22 Cb -0.00 -0.14 0.03 0.00 0.52 0.00 0.00 34.95 35.35 1mut s ARG 22 CO 0.04 -0.07 2.58 2.89 0.02 0.00 0.00 175.30 180.76 1mut n ARG 23 N -0.07 4.06 -0.94 3.54 1.85 -1.26 -4.52 116.66 119.32 1mut n ARG 23 Ca -0.11 -2.90 0.11 0.00 -1.00 0.00 0.00 57.85 53.95 1mut n ARG 23 Cb 0.61 -2.76 -0.03 0.00 -1.05 0.00 0.00 32.46 29.23 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 2.90 -3.02 -2.05 2.89 0.00 -1.26 -4.96 120.51 115.01 1mut n ALA 24 Ca 0.67 0.33 -0.01 0.00 0.00 0.00 0.00 53.44 54.43 1mut n ALA 24 Cb 0.26 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.70 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 -2.17 -3.14 -2.27 0.00 0.00 -1.26 -4.91 120.51 106.76 1mut n ALA 25 Ca -0.01 0.33 -0.42 0.00 0.00 0.00 0.00 53.44 53.33 1mut n ALA 25 Cb 0.60 -0.88 -0.03 0.00 0.00 0.00 0.00 19.45 19.15 1mut n ALA 25 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1mut s ASP 26 N -1.07 6.86 0.70 0.00 2.15 -1.26 -4.98 116.67 119.07 1mut s ASP 26 Ca 0.04 1.96 -0.15 0.00 0.43 0.00 0.00 52.55 54.84 1mut s ASP 26 Cb -0.01 -2.55 0.02 0.00 -0.30 0.00 0.00 42.92 40.08 1mut s ASP 26 CO 0.34 -0.76 1.14 0.00 -0.17 0.00 0.00 175.17 175.71 1mut s ALA 27 N 3.12 2.31 -0.01 3.66 0.00 -1.26 -4.95 121.76 124.63 1mut s ALA 27 Ca 0.62 0.63 0.02 0.00 0.00 0.00 0.00 51.96 53.23 1mut s ALA 27 Cb -0.28 -3.37 0.03 0.00 0.00 0.00 0.00 23.12 19.50 1mut s ALA 27 CO 0.23 -1.54 0.90 -2.39 0.00 0.00 0.00 175.76 172.96 1mut n HIS 28 N -2.63 0.00 0.00 0.00 1.44 -1.26 -4.87 115.22 107.90 1mut n HIS 28 Ca 0.11 -0.42 0.00 0.00 -2.01 0.00 0.00 57.72 55.41 1mut n HIS 28 Cb 0.51 -0.05 0.00 0.00 0.12 0.00 0.00 29.99 30.58 1mut n HIS 28 CO 0.00 0.00 0.00 -1.33 -2.81 0.00 0.00 176.34 172.20 1mut n MET 29 N -0.46 0.00 0.00 -1.40 2.81 -1.26 -5.13 117.12 111.68 1mut n MET 29 Ca 0.02 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.91 1mut n MET 29 Cb 0.36 -0.01 0.00 0.00 -0.71 0.00 0.00 33.22 32.86 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 -2.38 0.00 -3.63 3.04 0.00 -1.26 -5.12 120.51 111.16 1mut n ALA 30 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.40 1mut n ALA 30 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.39 1mut n ALA 30 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1mut s ASN 31 N -1.00 -0.89 -0.18 0.00 2.20 -1.26 -4.89 114.94 108.93 1mut s ASN 31 Ca 0.00 1.35 -0.08 0.00 -0.94 0.00 0.00 52.86 53.19 1mut s ASN 31 Cb 0.00 1.57 0.07 0.00 -2.00 0.00 0.00 41.25 40.89 1mut s ASN 31 CO 0.00 -0.21 0.41 -1.59 -2.94 0.00 0.00 177.10 172.77 1mut s LYS 32 N 1.91 0.36 0.00 3.55 0.00 -1.26 -4.68 119.74 119.61 1mut s LYS 32 Ca -0.08 0.88 0.00 0.00 0.00 0.00 0.00 55.97 56.76 1mut s LYS 32 Cb -0.06 0.11 0.00 0.00 0.00 0.00 0.00 37.83 37.87 1mut s LYS 32 CO -0.19 -0.20 0.00 1.28 0.00 0.00 0.00 175.35 176.25 1mut n LEU 33 N 4.73 0.00 0.00 2.77 4.32 -0.90 -4.81 117.00 123.11 1mut n LEU 33 Ca -0.17 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.82 1mut n LEU 33 Cb 0.53 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.33 1mut n LEU 33 CO 0.05 0.00 0.00 1.21 -1.22 0.00 0.00 177.39 177.43 1mut n GLU 34 N 0.00 0.00 -2.84 3.23 4.07 -0.32 -4.45 120.64 120.33 1mut n GLU 34 Ca 0.00 0.00 -0.11 0.00 -0.06 0.00 0.00 57.16 56.99 1mut n GLU 34 Cb 0.00 0.00 0.02 0.00 -0.06 0.00 0.00 31.44 31.40 1mut n GLU 34 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 1mut n PHE 35 N 0.00 -2.80 -0.67 4.31 3.72 -1.26 -4.39 117.46 116.36 1mut n PHE 35 Ca 0.00 -2.08 -0.31 0.00 -0.05 0.00 0.00 57.45 55.00 1mut n PHE 35 Cb 0.00 1.20 0.17 0.00 -0.94 0.00 0.00 39.48 39.91 1mut n PHE 35 CO 0.00 0.00 0.00 -2.30 -0.05 0.00 0.00 176.76 174.41 1mut n PRO 36 N 1.66 -1.16 0.00 -1.08 -0.02 -1.26 -4.71 135.00 128.43 1mut n PRO 36 Ca 0.12 -0.30 0.00 0.00 -2.02 0.00 0.00 63.50 61.29 1mut n PRO 36 Cb 0.61 -1.97 0.00 0.00 -0.02 0.00 0.00 33.50 32.12 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 1.34 3.26 0.69 -1.23 0.00 -1.25 -4.19 105.19 103.81 1mut n GLY 37 Ca 0.05 -0.37 0.00 0.00 0.00 0.00 0.00 46.02 45.70 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 0.00 -0.04 0.00 -0.02 0.00 0.17 -4.57 105.19 100.73 1mut n GLY 38 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 -1.60 0.00 -2.53 1.61 4.81 -1.26 -4.62 118.16 114.57 1mut n LYS 39 Ca 0.00 0.00 -0.42 0.00 -0.87 0.00 0.00 58.31 57.02 1mut n LYS 39 Cb 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 35.03 35.03 1mut n LYS 39 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1mut s ILE 40 N -2.00 4.02 0.51 3.15 -1.09 -1.26 -4.45 121.20 120.08 1mut s ILE 40 Ca 0.00 0.96 0.03 0.00 -2.23 0.00 0.00 60.65 59.41 1mut s ILE 40 Cb 0.00 -4.60 -0.00 0.00 -1.58 0.00 0.00 42.46 36.28 1mut s ILE 40 CO 0.00 -1.16 0.13 -1.61 -1.23 0.00 0.00 174.94 171.07 1mut s GLU 41 N 4.90 2.21 1.93 2.79 2.02 -1.26 -4.96 118.70 126.33 1mut s GLU 41 Ca 0.48 -2.25 0.00 0.00 0.02 0.00 0.00 54.97 53.22 1mut s GLU 41 Cb -0.08 -1.73 0.00 0.00 0.10 0.00 0.00 34.13 32.42 1mut s GLU 41 CO 0.28 -0.42 0.00 -1.33 0.02 0.00 0.00 175.26 173.81 1mut n MET 42 N -1.41 0.00 -0.01 1.61 2.81 -1.26 -4.62 117.12 114.24 1mut n MET 42 Ca -0.13 0.00 -0.01 0.00 -1.81 0.00 0.00 57.70 55.76 1mut n MET 42 Cb 0.66 0.00 -0.03 0.00 -0.71 0.00 0.00 33.22 33.14 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 -0.21 0.00 3.03 0.00 -1.26 -5.02 105.19 101.73 1mut n GLY 43 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.94 1mut n GLY 43 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1mut n GLU 44 N -1.98 2.01 0.19 1.61 4.07 -1.26 -5.06 120.64 120.21 1mut n GLU 44 Ca -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.05 1mut n GLU 44 Cb 0.46 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.84 1mut n GLU 44 CO 0.00 0.00 0.00 -2.37 -0.06 0.00 0.00 177.13 174.70 1mut n THR 45 N -0.01 0.00 0.76 6.31 5.66 -1.26 -4.65 114.28 121.09 1mut n THR 45 Ca 0.00 0.00 0.04 0.00 -3.05 0.00 0.00 64.05 61.04 1mut n THR 45 Cb 0.00 0.00 0.22 0.00 -1.55 0.00 0.00 70.33 69.00 1mut n THR 45 CO 0.00 0.00 0.00 -0.81 -3.05 0.00 0.00 175.07 171.21 1mut n PRO 46 N -3.29 0.38 0.01 1.09 -0.04 -1.26 -3.17 135.00 128.72 1mut n PRO 46 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1mut n PRO 46 Cb 0.00 -1.31 0.00 0.00 -0.04 0.00 0.00 33.50 32.15 1mut n PRO 46 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 1mut n GLU 47 N -0.81 0.00 -0.04 0.54 2.13 -1.26 -4.86 120.64 116.34 1mut n GLU 47 Ca 0.06 0.00 0.24 0.00 0.66 0.00 0.00 57.16 58.12 1mut n GLU 47 Cb 0.03 0.00 0.72 0.00 0.27 0.00 0.00 31.44 32.45 1mut n GLU 47 CO 0.00 0.00 0.00 1.96 -0.41 0.00 0.00 177.13 178.68 1mut h GLN 48 N 0.00 0.00 0.28 5.31 4.20 -1.90 0.31 115.11 123.31 1mut h GLN 48 Ca 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 1mut h GLN 48 Cb 0.00 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.78 1mut h GLN 48 CO 0.00 0.00 -0.13 0.00 -0.67 0.00 0.00 178.83 178.03 1mut h ALA 49 N 1.46 -0.82 -0.00 3.87 0.00 -1.80 -3.10 119.26 118.87 1mut h ALA 49 Ca 0.31 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.14 1mut h ALA 49 Cb 1.46 0.15 0.00 0.00 0.00 0.00 0.00 17.79 19.39 1mut h ALA 49 CO -0.00 -0.79 -0.06 1.55 0.00 0.00 0.00 179.25 179.94 1mut n VAL 50 N -3.31 0.00 -0.03 0.00 3.14 -0.95 -2.70 118.33 114.47 1mut n VAL 50 Ca -0.05 -0.02 -0.14 0.00 -2.96 0.00 0.00 64.34 61.18 1mut n VAL 50 Cb 0.15 -0.34 -0.10 0.00 -1.06 0.00 0.00 33.84 32.49 1mut n VAL 50 CO 0.00 0.00 0.00 1.62 -6.46 0.00 0.00 176.83 171.99 1mut h VAL 51 N 0.15 1.46 0.00 1.55 3.04 -0.45 -2.92 116.25 119.09 1mut h VAL 51 Ca 0.00 -1.52 -0.04 0.00 -1.01 0.00 0.00 66.70 64.13 1mut h VAL 51 Cb 0.36 2.37 -0.01 0.00 -2.01 0.00 0.00 31.29 32.01 1mut h VAL 51 CO 0.00 0.41 -0.19 -0.09 -1.01 0.00 0.00 177.57 176.70 1mut h ARG 52 N -0.41 0.00 -0.10 4.17 2.43 -1.59 -2.90 114.38 115.97 1mut h ARG 52 Ca -0.00 0.00 0.03 0.00 -0.81 0.00 0.00 59.98 59.20 1mut h ARG 52 Cb 0.73 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.28 1mut h ARG 52 CO 0.02 0.19 0.37 0.93 -1.51 0.00 0.00 179.97 179.98 1mut h GLU 53 N 0.00 0.00 0.67 0.20 5.08 -1.30 -0.36 114.58 118.86 1mut h GLU 53 Ca -0.00 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.33 1mut h GLU 53 Cb 0.90 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.16 1mut h GLU 53 CO 0.02 0.00 -0.32 -0.07 -1.00 0.00 0.00 179.01 177.64 1mut h LEU 54 N 0.00 -0.76 0.00 1.33 -0.00 -1.58 -1.57 115.31 112.73 1mut h LEU 54 Ca 0.05 0.01 -0.21 0.00 -0.00 0.00 0.00 57.88 57.72 1mut h LEU 54 Cb 0.79 0.20 -0.03 0.00 -0.00 0.00 0.00 40.66 41.62 1mut h LEU 54 CO -0.00 -0.38 -1.01 0.06 -0.00 0.00 0.00 178.44 177.11 1mut h GLN 55 N -1.20 0.01 0.00 1.13 3.07 -1.57 2.31 115.11 118.86 1mut h GLN 55 Ca -0.09 -0.02 -0.19 0.00 0.09 0.00 0.00 58.65 58.44 1mut h GLN 55 Cb 0.71 0.01 -0.03 0.00 0.08 0.00 0.00 27.48 28.25 1mut h GLN 55 CO 0.15 1.01 -0.90 1.05 0.09 0.00 0.00 178.83 180.23 1mut h GLU 56 N 0.00 0.00 0.04 0.06 -0.00 -1.20 -3.37 114.58 110.10 1mut h GLU 56 Ca -0.02 0.00 -0.30 0.00 -0.00 0.00 0.00 59.36 59.04 1mut h GLU 56 Cb 1.78 0.00 -0.03 0.00 -0.00 0.00 0.00 28.75 30.49 1mut h GLU 56 CO 0.13 0.90 -1.68 -0.85 -0.00 0.00 0.00 179.01 177.52 1mut n GLU 57 N -3.35 0.63 0.05 1.06 0.28 -0.59 -4.98 120.64 113.74 1mut n GLU 57 Ca 0.00 0.43 0.00 0.00 -0.16 0.00 0.00 57.16 57.43 1mut n GLU 57 Cb 0.89 -1.70 0.00 0.00 1.43 0.00 0.00 31.44 32.06 1mut n GLU 57 CO 0.00 0.00 0.00 1.55 -0.16 0.00 0.00 177.13 178.52 1mut n VAL 58 N -4.08 0.00 0.00 3.84 3.14 -1.03 -4.68 118.33 115.52 1mut n VAL 58 Ca -0.35 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.03 1mut n VAL 58 Cb 0.83 -0.08 0.00 0.00 -1.06 0.00 0.00 33.84 33.53 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 0.31 0.66 0.00 7.55 0.00 0.78 -4.76 105.19 109.72 1mut n GLY 59 Ca 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 46.02 45.35 1mut n GLY 59 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1mut n ILE 60 N 0.00 0.00 -3.39 -0.61 5.41 -1.25 -4.91 119.36 114.61 1mut n ILE 60 Ca 0.00 0.00 -0.19 0.00 1.00 0.00 0.00 62.75 63.56 1mut n ILE 60 Cb 0.00 -0.41 -0.09 0.00 -0.71 0.00 0.00 39.64 38.44 1mut n ILE 60 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 176.55 175.66 1mut s THR 61 N 1.97 -0.26 0.60 1.39 2.01 -1.26 -4.91 115.64 115.17 1mut s THR 61 Ca 0.00 -1.03 -0.18 0.00 0.31 0.00 0.00 61.69 60.79 1mut s THR 61 Cb 0.00 -0.79 -0.03 0.00 0.01 0.00 0.00 72.50 71.68 1mut s THR 61 CO 0.00 -0.64 1.19 -2.16 -0.69 0.00 0.00 174.62 172.32 1mut s PRO 62 N 1.52 2.97 0.00 4.92 0.04 -1.26 -0.04 135.00 143.15 1mut s PRO 62 Ca 0.16 1.76 0.00 0.00 0.04 0.00 0.00 61.00 62.96 1mut s PRO 62 Cb -0.16 -1.94 0.00 0.00 0.04 0.00 0.00 34.50 32.44 1mut s PRO 62 CO -0.08 -1.19 0.00 1.04 0.04 0.00 0.00 177.00 176.82 1mut n GLN 63 N -1.66 0.00 -4.46 4.56 6.02 -0.91 -4.85 117.38 116.09 1mut n GLN 63 Ca 0.13 0.00 -0.27 0.00 -0.01 0.00 0.00 57.00 56.85 1mut n GLN 63 Cb 0.50 -0.96 -0.07 0.00 1.02 0.00 0.00 30.24 30.72 1mut n GLN 63 CO 0.00 0.00 0.00 0.72 -1.01 0.00 0.00 177.06 176.77 1mut n HIS 64 N -2.44 0.32 -4.05 1.08 8.25 -1.14 -5.01 115.22 112.22 1mut n HIS 64 Ca 0.00 -2.61 -0.10 0.00 -0.26 0.00 0.00 57.72 54.75 1mut n HIS 64 Cb 0.47 -0.06 -0.06 0.00 1.12 0.00 0.00 29.99 31.45 1mut n HIS 64 CO 0.00 0.00 0.00 -0.06 0.64 0.00 0.00 176.34 176.92 1mut s PHE 65 N -3.04 0.61 0.00 4.41 0.40 -1.26 -4.09 117.98 115.00 1mut s PHE 65 Ca 0.17 -0.93 0.00 0.00 -0.60 0.00 0.00 56.93 55.57 1mut s PHE 65 Cb 0.01 -0.01 0.00 0.00 0.51 0.00 0.00 43.02 43.53 1mut s PHE 65 CO 0.12 -0.92 0.00 0.45 0.70 0.00 0.00 175.22 175.57 1mut n SER 66 N -0.43 0.00 -1.92 1.36 2.88 -0.43 -4.15 113.62 110.93 1mut n SER 66 Ca -0.01 -1.00 -0.18 0.00 -1.33 0.00 0.00 58.87 56.35 1mut n SER 66 Cb 0.63 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.09 1mut n SER 66 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 175.04 173.70 1mut n LEU 67 N 0.00 -1.48 -0.02 2.46 7.94 0.40 -4.63 117.00 121.67 1mut n LEU 67 Ca 0.00 0.33 -0.05 0.00 -1.11 0.00 0.00 56.01 55.18 1mut n LEU 67 Cb 0.27 -0.39 -0.02 0.00 0.53 0.00 0.00 43.42 43.82 1mut n LEU 67 CO 0.00 -2.03 -0.60 2.22 -1.11 0.00 0.00 177.39 175.86 1mut n PHE 68 N -0.58 0.00 -3.63 1.96 -1.74 -1.26 -4.83 117.46 107.39 1mut n PHE 68 Ca 0.04 0.00 -0.01 0.00 -0.56 0.00 0.00 57.45 56.92 1mut n PHE 68 Cb 0.20 -0.17 -0.02 0.00 1.52 0.00 0.00 39.48 41.01 1mut n PHE 68 CO 0.00 0.00 0.00 -1.83 -0.56 0.00 0.00 176.76 174.37 1mut s GLU 69 N -2.10 0.06 0.34 3.97 -1.05 -1.26 -5.14 118.70 113.52 1mut s GLU 69 Ca -0.07 -0.02 0.04 0.00 -0.15 0.00 0.00 54.97 54.77 1mut s GLU 69 Cb 0.02 0.02 0.04 0.00 -0.44 0.00 0.00 34.13 33.78 1mut s GLU 69 CO 0.09 -0.02 0.35 0.36 0.95 0.00 0.00 175.26 176.98 1mut n LYS 70 N -0.10 0.90 -0.25 -4.83 2.85 -1.26 -3.83 118.16 111.64 1mut n LYS 70 Ca 0.02 -1.98 0.00 0.00 -1.05 0.00 0.00 58.31 55.31 1mut n LYS 70 Cb 0.58 0.06 0.00 0.00 -0.65 0.00 0.00 35.03 35.02 1mut n LYS 70 CO 0.00 0.00 0.00 1.47 -0.05 0.00 0.00 177.40 178.82 1mut n LEU 71 N 0.00 0.00 -4.01 -5.58 -0.00 -1.22 -4.84 117.00 101.35 1mut n LEU 71 Ca 0.04 0.00 -0.09 0.00 -0.00 0.00 0.00 56.01 55.96 1mut n LEU 71 Cb 0.37 0.00 -0.09 0.00 -0.00 0.00 0.00 43.42 43.70 1mut n LEU 71 CO 0.23 0.00 -0.20 -1.83 -0.00 0.00 0.00 177.39 175.58 1mut s GLU 72 N 0.54 0.85 0.12 1.47 4.04 -1.26 -4.24 118.70 120.22 1mut s GLU 72 Ca 0.00 -1.18 -0.02 0.00 0.04 0.00 0.00 54.97 53.81 1mut s GLU 72 Cb 0.00 0.29 -0.04 0.00 0.02 0.00 0.00 34.13 34.40 1mut s GLU 72 CO 0.00 -0.25 0.07 -0.47 -1.84 0.00 0.00 175.26 172.77 1mut s TYR 73 N -3.94 0.72 -0.29 4.83 5.04 -1.10 -4.92 117.35 117.69 1mut s TYR 73 Ca 0.12 -1.13 -0.00 0.00 -2.44 0.00 0.00 57.07 53.62 1mut s TYR 73 Cb 0.06 -0.40 0.18 0.00 0.35 0.00 0.00 41.96 42.15 1mut s TYR 73 CO -0.06 -0.51 0.56 -2.00 -1.34 0.00 0.00 175.55 172.20 1mut s GLU 74 N -4.01 0.53 0.84 4.97 2.12 -1.26 -3.14 118.70 118.75 1mut s GLU 74 Ca 0.19 0.87 -0.12 0.00 0.36 0.00 0.00 54.97 56.27 1mut s GLU 74 Cb 0.07 0.35 0.10 0.00 0.26 0.00 0.00 34.13 34.91 1mut s GLU 74 CO -0.01 -0.68 1.18 -0.06 -0.54 0.00 0.00 175.26 175.15 1mut s PHE 75 N 2.80 2.79 -0.81 5.30 0.08 0.17 -4.88 117.98 123.42 1mut s PHE 75 Ca 0.18 0.73 0.02 0.00 0.12 0.00 0.00 56.93 57.99 1mut s PHE 75 Cb -0.14 -3.53 0.11 0.00 -0.57 0.00 0.00 43.02 38.89 1mut s PHE 75 CO -0.21 -1.93 1.01 -2.30 -0.10 0.00 0.00 175.22 171.70 1mut n PRO 76 N -3.42 0.01 0.00 0.24 -0.02 -1.26 -3.33 135.00 127.23 1mut n PRO 76 Ca 0.08 0.46 0.00 0.00 -2.02 0.00 0.00 63.50 62.03 1mut n PRO 76 Cb 0.61 -1.60 0.00 0.00 -0.02 0.00 0.00 33.50 32.49 1mut n PRO 76 CO 0.00 0.00 0.00 -3.47 1.98 0.00 0.00 175.50 174.01 1mut n ASP 77 N -1.53 0.00 -3.03 2.55 -0.08 -1.26 -5.13 116.55 108.07 1mut n ASP 77 Ca -0.00 -0.43 -0.17 0.00 -1.51 0.00 0.00 54.79 52.68 1mut n ASP 77 Cb 0.06 0.00 -0.05 0.00 2.34 0.00 0.00 41.12 43.47 1mut n ASP 77 CO 0.00 0.00 0.00 -2.11 0.12 0.00 0.00 177.20 175.21 1mut n ARG 78 N 0.00 0.56 -4.15 -0.67 1.85 -1.21 -2.47 116.66 110.58 1mut n ARG 78 Ca 0.00 -2.47 -0.12 0.00 -1.00 0.00 0.00 57.85 54.26 1mut n ARG 78 Cb 0.11 1.53 -0.11 0.00 -1.05 0.00 0.00 32.46 32.94 1mut n ARG 78 CO 0.00 0.00 0.00 -1.01 -0.01 0.00 0.00 177.63 176.61 1mut s HIS 79 N -2.75 0.89 -0.36 2.89 3.76 0.63 -0.66 115.29 119.70 1mut s HIS 79 Ca 0.19 -0.73 0.03 0.00 -0.15 0.00 0.00 55.06 54.40 1mut s HIS 79 Cb 0.01 -0.51 0.15 0.00 1.11 0.00 0.00 32.58 33.35 1mut s HIS 79 CO 0.13 -0.09 0.38 0.42 -0.85 0.00 0.00 174.74 174.74 1mut s ILE 80 N -2.71 -0.40 -1.00 0.60 -1.09 -1.19 -2.60 121.20 112.82 1mut s ILE 80 Ca 0.04 -0.83 -0.23 0.00 -2.23 0.00 0.00 60.65 57.40 1mut s ILE 80 Cb -0.01 -0.70 0.04 0.00 -1.58 0.00 0.00 42.46 40.21 1mut s ILE 80 CO -0.02 -0.52 1.47 -0.89 -1.23 0.00 0.00 174.94 173.76 1mut s THR 81 N 1.65 3.88 -0.05 2.92 2.01 -1.25 -2.70 115.64 122.09 1mut s THR 81 Ca 0.15 -0.68 0.00 0.00 0.31 0.00 0.00 61.69 61.48 1mut s THR 81 Cb -0.14 -4.98 -0.03 0.00 0.01 0.00 0.00 72.50 67.35 1mut s THR 81 CO -0.09 -1.87 -0.02 -0.22 -0.69 0.00 0.00 174.62 171.73 1mut s LEU 82 N 5.35 3.44 0.00 4.42 2.96 -1.26 -1.74 118.68 131.85 1mut s LEU 82 Ca 0.47 0.05 -0.02 0.00 -0.22 0.00 0.00 54.13 54.41 1mut s LEU 82 Cb -0.01 -1.84 0.08 0.00 0.50 0.00 0.00 46.19 44.91 1mut s LEU 82 CO -0.08 0.34 0.50 0.79 -1.32 0.00 0.00 176.35 176.58 1mut n TRP 83 N 1.92 -3.36 -3.20 5.38 7.02 -1.25 -3.38 117.44 120.56 1mut n TRP 83 Ca -0.17 -0.76 -0.22 0.00 -1.02 0.00 0.00 57.50 55.33 1mut n TRP 83 Cb 0.53 -0.37 -0.07 0.00 -2.42 0.00 0.00 31.31 28.98 1mut n TRP 83 CO 0.00 0.00 0.00 1.19 -2.02 0.00 0.00 177.69 176.86 1mut n PHE 84 N -2.25 -1.32 -2.21 -5.99 3.01 -1.25 -4.54 117.46 102.91 1mut n PHE 84 Ca 0.08 -3.02 -0.31 0.00 1.01 0.00 0.00 57.45 55.21 1mut n PHE 84 Cb 0.27 0.33 -0.01 0.00 -0.01 0.00 0.00 39.48 40.07 1mut n PHE 84 CO 0.00 0.00 0.00 -1.58 1.01 0.00 0.00 176.76 176.19 1mut s TRP 85 N -0.17 3.56 -0.31 1.38 0.52 -1.25 -4.21 118.94 118.45 1mut s TRP 85 Ca 0.33 1.26 0.02 0.00 0.02 0.00 0.00 56.10 57.73 1mut s TRP 85 Cb 0.09 -2.66 0.15 0.00 -1.15 0.00 0.00 33.47 29.90 1mut s TRP 85 CO -0.16 -0.49 0.38 -1.17 0.02 0.00 0.00 176.95 175.53 1mut s LEU 86 N -4.68 -0.53 0.70 2.99 2.96 -1.26 -2.70 118.68 116.16 1mut s LEU 86 Ca 0.55 -0.71 0.01 0.00 -0.22 0.00 0.00 54.13 53.77 1mut s LEU 86 Cb -0.11 0.86 0.12 0.00 0.50 0.00 0.00 46.19 47.57 1mut s LEU 86 CO 0.44 -0.34 0.96 0.68 -1.32 0.00 0.00 176.35 176.77 1mut s VAL 87 N 2.29 2.11 -0.08 1.68 -7.23 -1.18 0.15 120.40 118.13 1mut s VAL 87 Ca 0.11 -0.68 0.09 0.00 -1.81 0.00 0.00 61.98 59.69 1mut s VAL 87 Cb -0.13 -2.42 -0.13 0.00 0.56 0.00 0.00 36.38 34.26 1mut s VAL 87 CO -0.26 0.00 0.07 1.21 -0.31 0.00 0.00 175.10 175.81 1mut n GLU 88 N -2.73 2.05 -3.50 4.82 4.07 -1.26 -3.30 120.64 120.79 1mut n GLU 88 Ca 0.16 -0.02 -0.15 0.00 -0.06 0.00 0.00 57.16 57.09 1mut n GLU 88 Cb 0.61 -1.24 -0.04 0.00 -0.06 0.00 0.00 31.44 30.70 1mut n GLU 88 CO 0.00 0.00 0.00 1.03 -0.06 0.00 0.00 177.13 178.10 1mut s ARG 89 N -2.32 1.05 0.00 5.31 3.00 -1.25 -4.36 118.95 120.38 1mut s ARG 89 Ca -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 55.73 55.67 1mut s ARG 89 Cb 0.04 0.49 0.00 0.00 0.00 0.00 0.00 34.95 35.47 1mut s ARG 89 CO 0.40 -0.38 0.00 -2.67 0.00 0.00 0.00 175.30 172.65 1mut n TRP 90 N 0.41 -0.67 0.00 -0.53 -0.00 -1.26 -2.13 117.44 113.26 1mut n TRP 90 Ca -0.16 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.34 1mut n TRP 90 Cb 0.60 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.91 1mut n TRP 90 CO 0.00 0.00 0.00 -1.91 -0.00 0.00 0.00 177.69 175.78 1mut n GLU 91 N 0.00 0.00 -0.78 -2.67 2.13 0.95 -4.80 120.64 115.46 1mut n GLU 91 Ca 0.00 0.00 -0.27 0.00 0.66 0.00 0.00 57.16 57.55 1mut n GLU 91 Cb 0.00 0.00 0.09 0.00 0.27 0.00 0.00 31.44 31.80 1mut n GLU 91 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1mut n GLY 92 N 4.58 -2.46 0.92 8.31 0.00 -1.26 -4.87 105.19 110.40 1mut n GLY 92 Ca 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 46.02 45.61 1mut n GLY 92 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1mut n GLU 93 N 0.35 1.81 0.00 1.61 0.28 -1.26 -4.85 120.64 118.57 1mut n GLU 93 Ca 0.01 -3.16 0.00 0.00 -0.16 0.00 0.00 57.16 53.84 1mut n GLU 93 Cb 0.53 -1.74 0.00 0.00 1.43 0.00 0.00 31.44 31.65 1mut n GLU 93 CO 0.00 0.00 0.00 -0.35 -0.16 0.00 0.00 177.13 176.62 1mut n PRO 94 N -1.10 0.00 -1.07 3.44 -0.04 -1.26 -4.93 135.00 130.05 1mut n PRO 94 Ca 0.27 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.73 1mut n PRO 94 Cb 0.90 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.36 1mut n PRO 94 CO 0.00 0.00 0.00 1.87 -0.04 0.00 0.00 175.50 177.33 1mut n TRP 95 N 0.00 0.00 0.00 0.54 -0.00 -1.26 -4.95 117.44 111.77 1mut n TRP 95 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.50 1mut n TRP 95 Cb 0.00 -1.07 0.00 0.00 -0.00 0.00 0.00 31.31 30.24 1mut n TRP 95 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 177.69 178.10 1mut n GLY 96 N -0.52 -0.55 3.87 5.87 0.00 -1.26 -4.50 105.19 108.10 1mut n GLY 96 Ca 0.00 0.14 -0.34 0.00 0.00 0.00 0.00 46.02 45.82 1mut n GLY 96 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1mut s LYS 97 N 0.00 3.73 -0.06 1.61 2.20 -1.26 -4.54 119.74 121.41 1mut s LYS 97 Ca 0.00 0.12 0.05 0.00 -0.36 0.00 0.00 55.97 55.78 1mut s LYS 97 Cb 0.00 -2.97 -0.24 0.00 -1.51 0.00 0.00 37.83 33.10 1mut s LYS 97 CO 0.00 0.55 0.58 1.05 -0.36 0.00 0.00 175.35 177.17 1mut h GLU 98 N 3.58 0.11 0.00 4.03 4.11 -1.92 -3.33 114.58 121.16 1mut h GLU 98 Ca -0.49 -0.18 0.00 0.00 0.07 0.00 0.00 59.36 58.76 1mut h GLU 98 Cb 1.19 0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.51 1mut h GLU 98 CO 0.67 0.79 -0.44 0.41 0.07 0.00 0.00 179.01 180.51 1mut n GLY 99 N 1.71 -1.32 3.45 1.06 0.00 -1.26 -4.72 105.19 104.11 1mut n GLY 99 Ca -0.22 -0.29 -0.40 0.00 0.00 0.00 0.00 46.02 45.11 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 -3.03 3.18 -0.46 1.61 0.74 -1.25 -5.02 119.66 115.43 1mut s GLN 100 Ca 0.11 -0.85 -0.27 0.00 0.05 0.00 0.00 55.36 54.40 1mut s GLN 100 Cb 0.17 -3.73 -0.05 0.00 1.10 0.00 0.00 33.01 30.50 1mut s GLN 100 CO 0.68 -0.55 2.18 -1.25 -0.55 0.00 0.00 175.29 175.80 1mut s PRO 101 N 1.63 2.51 1.16 1.67 0.04 -1.26 -4.56 135.00 136.19 1mut s PRO 101 Ca 0.04 1.32 -0.15 0.00 0.04 0.00 0.00 61.00 62.25 1mut s PRO 101 Cb -0.18 -4.46 0.27 0.00 0.04 0.00 0.00 34.50 30.17 1mut s PRO 101 CO 0.08 -2.82 1.04 0.20 0.04 0.00 0.00 177.00 175.54 1mut s GLY 102 N 9.98 1.53 -0.10 0.56 0.00 -1.26 -4.03 107.32 114.00 1mut s GLY 102 Ca 0.89 -0.45 -0.07 0.00 0.00 0.00 0.00 44.72 45.09 1mut s GLY 102 CO 0.27 0.31 0.26 -1.83 0.00 0.00 0.00 173.10 172.11 1mut s GLU 103 N -4.85 0.25 -0.87 2.90 -1.05 -0.28 -4.88 118.70 109.92 1mut s GLU 103 Ca 0.68 0.47 -0.24 0.00 -0.15 0.00 0.00 54.97 55.73 1mut s GLU 103 Cb -0.19 -0.01 0.05 0.00 -0.44 0.00 0.00 34.13 33.55 1mut s GLU 103 CO 0.60 -0.11 1.30 -1.58 0.95 0.00 0.00 175.26 176.43 1mut s TRP 104 N 0.79 2.51 0.70 4.83 0.51 -1.25 -1.96 118.94 125.08 1mut s TRP 104 Ca -0.05 -0.58 -0.07 0.00 -2.12 0.00 0.00 56.10 53.28 1mut s TRP 104 Cb -0.07 -4.59 0.06 0.00 -0.81 0.00 0.00 33.47 28.06 1mut s TRP 104 CO -0.05 -1.92 1.02 0.00 -0.51 0.00 0.00 176.95 175.49 1mut s MET 105 N 4.93 2.25 0.04 4.98 0.23 -1.09 -4.79 119.30 125.86 1mut s MET 105 Ca 0.38 -0.20 -0.07 0.00 -1.03 0.00 0.00 55.69 54.77 1mut s MET 105 Cb -0.05 -2.16 -0.05 0.00 -1.53 0.00 0.00 34.83 31.04 1mut s MET 105 CO 0.01 -1.22 0.32 0.45 -2.03 0.00 0.00 175.02 172.55 1mut s SER 106 N -4.50 6.53 -1.01 -1.18 0.15 -1.26 -2.60 113.70 109.83 1mut s SER 106 Ca 0.60 0.62 -0.01 0.00 0.70 0.00 0.00 55.95 57.86 1mut s SER 106 Cb -0.11 -2.11 0.32 0.00 -1.71 0.00 0.00 66.02 62.41 1mut s SER 106 CO 0.45 0.21 1.72 -0.11 1.20 0.00 0.00 173.24 176.71 1mut n LEU 107 N 0.92 7.04 -0.05 3.45 0.00 -1.10 -4.58 117.00 122.68 1mut n LEU 107 Ca -0.09 -5.39 -0.01 0.00 0.00 0.00 0.00 56.01 50.52 1mut n LEU 107 Cb 0.52 -1.14 -0.15 0.00 0.00 0.00 0.00 43.42 42.65 1mut n LEU 107 CO 0.43 2.02 -0.90 0.52 0.00 0.00 0.00 177.39 179.46 1mut n VAL 108 N 0.12 0.88 -2.51 1.96 0.31 -1.26 -4.71 118.33 113.12 1mut n VAL 108 Ca 0.43 -0.71 -0.03 0.00 -0.01 0.00 0.00 64.34 64.02 1mut n VAL 108 Cb 0.28 -0.34 0.08 0.00 -0.91 0.00 0.00 33.84 32.95 1mut n VAL 108 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1mut n GLY 109 N 1.53 1.41 3.38 2.92 0.00 -1.26 -5.13 105.19 108.04 1mut n GLY 109 Ca -0.20 -0.12 -0.42 0.00 0.00 0.00 0.00 46.02 45.28 1mut n GLY 109 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1mut n LEU 110 N -1.09 -1.36 -3.65 0.99 4.77 -1.26 -4.97 117.00 110.43 1mut n LEU 110 Ca -0.17 0.88 -0.10 0.00 -0.03 0.00 0.00 56.01 56.58 1mut n LEU 110 Cb 0.79 -1.00 -0.03 0.00 -2.33 0.00 0.00 43.42 40.85 1mut n LEU 110 CO -0.14 -3.48 0.31 0.21 -1.33 0.00 0.00 177.39 172.96 1mut s ASN 111 N -0.98 -0.34 0.37 -1.43 2.47 -1.26 -4.84 114.94 108.93 1mut s ASN 111 Ca 0.62 -0.34 0.25 0.00 0.42 0.00 0.00 52.86 53.81 1mut s ASN 111 Cb -0.64 0.58 1.34 0.00 -1.45 0.00 0.00 41.25 41.08 1mut s ASN 111 CO 0.60 -1.02 1.78 0.00 -3.72 0.00 0.00 177.10 174.73 1mut h ALA 112 N 2.15 1.00 -0.15 1.71 0.00 -1.89 -1.11 119.26 120.98 1mut h ALA 112 Ca -0.30 0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.50 1mut h ALA 112 Cb 1.27 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.05 1mut h ALA 112 CO 0.38 0.00 -0.36 0.22 0.00 0.00 0.00 179.25 179.48 1mut h ASP 113 N 0.00 0.33 0.00 0.00 3.58 -1.96 -1.17 116.42 117.19 1mut h ASP 113 Ca 0.00 -0.13 0.00 0.00 0.42 0.00 0.00 57.03 57.32 1mut h ASP 113 Cb 0.05 -0.09 0.00 0.00 1.72 0.00 0.00 39.33 41.01 1mut h ASP 113 CO 0.00 0.67 0.00 0.47 -2.88 0.00 0.00 179.24 177.50 1mut n ASP 114 N -4.06 0.00 -3.79 2.28 8.00 -0.42 -4.47 116.55 114.10 1mut n ASP 114 Ca -0.01 -1.16 -0.29 0.00 0.71 0.00 0.00 54.79 54.04 1mut n ASP 114 Cb 0.46 0.00 -0.16 0.00 -0.02 0.00 0.00 41.12 41.40 1mut n ASP 114 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 1mut s PHE 115 N -2.00 1.74 0.99 1.24 0.08 -0.44 -2.11 117.98 117.47 1mut s PHE 115 Ca 0.36 -1.55 -0.16 0.00 0.12 0.00 0.00 56.93 55.70 1mut s PHE 115 Cb 0.17 -1.55 -0.10 0.00 -0.57 0.00 0.00 43.02 40.96 1mut s PHE 115 CO 0.28 -0.79 -0.51 -2.30 -0.10 0.00 0.00 175.22 171.80 1mut n PRO 116 N 4.84 -0.08 -1.70 0.24 -0.02 -1.26 -4.78 135.00 132.24 1mut n PRO 116 Ca -0.06 -0.01 -0.44 0.00 -2.02 0.00 0.00 63.50 60.97 1mut n PRO 116 Cb 0.44 -1.22 -0.03 0.00 -0.02 0.00 0.00 33.50 32.67 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 1.42 2.52 0.00 0.52 -0.02 -1.26 -4.30 135.00 133.89 1mut n PRO 117 Ca 0.00 0.91 0.00 0.00 -2.02 0.00 0.00 63.50 62.39 1mut n PRO 117 Cb 0.56 -2.72 0.00 0.00 -0.02 0.00 0.00 33.50 31.32 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 3.66 0.00 -1.73 3.55 0.00 -1.26 -4.95 120.51 119.78 1mut n ALA 118 Ca 0.16 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.28 1mut n ALA 118 Cb 0.32 0.00 0.05 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 6.58 -0.26 0.00 3.02 -1.26 -4.75 115.26 118.58 1mut n ASN 119 Ca 0.00 -3.78 -0.02 0.00 -0.03 0.00 0.00 54.58 50.75 1mut n ASN 119 Cb 0.00 -0.75 0.15 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 2.26 1.10 -0.51 3.52 4.39 -1.92 0.39 114.58 123.80 1mut h GLU 120 Ca 0.50 -0.13 -0.07 0.00 0.34 0.00 0.00 59.36 60.01 1mut h GLU 120 Cb 0.92 -0.22 -0.02 0.00 -0.10 0.00 0.00 28.75 29.33 1mut h GLU 120 CO 1.26 0.81 0.03 -1.00 -1.16 0.00 0.00 179.01 178.94 1mut h PRO 121 N 1.11 0.84 0.12 2.33 0.14 -1.99 -0.43 132.00 134.12 1mut h PRO 121 Ca 0.28 -0.22 -0.36 0.00 0.14 0.00 0.00 66.00 65.84 1mut h PRO 121 Cb 0.03 -0.10 -0.02 0.00 0.14 0.00 0.00 31.00 31.05 1mut h PRO 121 CO -0.04 0.83 -1.98 0.28 0.14 0.00 0.00 178.00 177.23 1mut n VAL 122 N -4.22 1.78 -0.11 1.56 0.31 -1.16 -3.82 118.33 112.67 1mut n VAL 122 Ca 0.03 -0.67 0.11 0.00 -0.01 0.00 0.00 64.34 63.80 1mut n VAL 122 Cb 0.29 -1.69 0.47 0.00 -0.91 0.00 0.00 33.84 32.00 1mut n VAL 122 CO 0.00 0.00 0.00 0.40 -1.32 0.00 0.00 176.83 175.91 1mut h ILE 123 N 0.07 0.91 -0.73 2.52 1.08 -0.93 0.13 117.51 120.56 1mut h ILE 123 Ca -0.41 -0.17 0.04 0.00 -0.39 0.00 0.00 64.86 63.93 1mut h ILE 123 Cb 2.04 0.38 -0.04 0.00 -3.07 0.00 0.00 36.82 36.13 1mut h ILE 123 CO 0.09 0.09 0.48 0.00 -0.69 0.00 0.00 178.15 178.12 1mut h ALA 124 N 1.67 1.61 0.23 1.87 0.00 -1.17 -2.55 119.26 120.92 1mut h ALA 124 Ca 0.30 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.16 1mut h ALA 124 Cb 0.52 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1mut h ALA 124 CO -0.09 0.30 -0.11 -0.22 0.00 0.00 0.00 179.25 179.14 1mut h LYS 125 N 0.86 -0.29 0.00 0.00 1.63 -0.89 -3.00 116.57 114.86 1mut h LYS 125 Ca 0.30 0.02 0.00 0.00 -0.85 0.00 0.00 60.65 60.12 1mut h LYS 125 Cb 0.12 0.07 0.00 0.00 -0.60 0.00 0.00 32.23 31.81 1mut h LYS 125 CO -0.09 0.08 0.41 -0.07 -3.45 0.00 0.00 179.45 176.33 1mut h LEU 126 N -0.87 0.00 -0.76 5.20 3.38 -1.24 -1.37 115.31 119.65 1mut h LEU 126 Ca -0.03 0.00 0.18 0.00 0.09 0.00 0.00 57.88 58.11 1mut h LEU 126 Cb 0.51 0.00 -0.12 0.00 0.09 0.00 0.00 40.66 41.14 1mut h LEU 126 CO 0.05 0.00 0.12 0.11 0.09 0.00 0.00 178.44 178.81 1mut h LYS 127 N 0.00 0.18 -1.82 1.13 1.57 -1.31 0.27 116.57 116.60 1mut h LYS 127 Ca 0.00 -0.01 -0.63 0.00 -1.87 0.00 0.00 60.65 58.14 1mut h LYS 127 Cb 0.83 -0.04 -0.23 0.00 0.08 0.00 0.00 32.23 32.86 1mut h LYS 127 CO 0.00 0.12 0.76 0.54 -0.57 0.00 0.00 179.45 180.30 1mut n ARG 128 N -5.24 2.54 0.00 3.15 1.74 -0.52 -4.88 116.66 113.45 1mut n ARG 128 Ca 0.15 -2.92 0.00 0.00 -0.77 0.00 0.00 57.85 54.30 1mut n ARG 128 Cb 0.50 -2.17 0.00 0.00 -1.02 0.00 0.00 32.46 29.76 1mut n ARG 128 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39