#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 0.04 -3.66 2.12 2.85 -1.26 -4.84 118.16 113.42 1mut n LYS 2 Ca 0.00 -0.35 -0.38 0.00 -1.05 0.00 0.00 58.31 56.53 1mut n LYS 2 Cb 0.00 0.00 -0.08 0.00 -0.65 0.00 0.00 35.03 34.30 1mut n LYS 2 CO 0.00 0.00 0.00 0.21 -0.05 0.00 0.00 177.40 177.56 1mut s LYS 3 N 0.01 2.76 0.50 -1.58 2.20 -1.26 -4.92 119.74 117.46 1mut s LYS 3 Ca 0.01 -2.57 0.04 0.00 -0.36 0.00 0.00 55.97 53.09 1mut s LYS 3 Cb 0.01 -3.85 -0.00 0.00 -1.51 0.00 0.00 37.83 32.49 1mut s LYS 3 CO -0.00 -1.20 0.17 -0.51 -0.36 0.00 0.00 175.35 173.45 1mut s LEU 4 N -0.11 2.57 0.31 5.43 1.02 -0.34 -2.63 118.68 124.93 1mut s LEU 4 Ca 0.18 -1.42 0.00 0.00 0.02 0.00 0.00 54.13 52.90 1mut s LEU 4 Cb -0.18 -0.99 0.00 0.00 0.02 0.00 0.00 46.19 45.03 1mut s LEU 4 CO -0.04 -0.88 0.00 0.00 0.02 0.00 0.00 176.35 175.44 1mut n GLN 5 N -1.42 -5.15 -4.49 1.70 6.02 -1.09 -4.56 117.38 108.39 1mut n GLN 5 Ca -0.10 3.68 -0.24 0.00 -0.01 0.00 0.00 57.00 60.33 1mut n GLN 5 Cb 0.66 -4.07 -0.09 0.00 1.02 0.00 0.00 30.24 27.76 1mut n GLN 5 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1mut s ILE 6 N -1.45 0.71 -0.75 5.09 1.01 0.27 -4.37 121.20 121.71 1mut s ILE 6 Ca 0.00 -2.00 0.03 0.00 0.00 0.00 0.00 60.65 58.68 1mut s ILE 6 Cb 0.00 -2.45 0.18 0.00 0.01 0.00 0.00 42.46 40.20 1mut s ILE 6 CO 0.00 0.00 0.56 0.00 0.00 0.00 0.00 174.94 175.50 1mut s ALA 7 N -3.26 3.93 -0.02 9.38 0.00 -1.26 -3.61 121.76 126.92 1mut s ALA 7 Ca 0.27 -3.85 -0.03 0.00 0.00 0.00 0.00 51.96 48.35 1mut s ALA 7 Cb 0.04 -2.32 -0.04 0.00 0.00 0.00 0.00 23.12 20.80 1mut s ALA 7 CO 0.15 -2.11 0.17 0.54 0.00 0.00 0.00 175.76 174.51 1mut s VAL 8 N -1.44 5.42 -0.21 0.00 0.11 -0.23 -3.29 120.40 120.75 1mut s VAL 8 Ca 0.25 -0.12 -0.01 0.00 -2.93 0.00 0.00 61.98 59.18 1mut s VAL 8 Cb -0.05 -3.51 0.06 0.00 -1.53 0.00 0.00 36.38 31.35 1mut s VAL 8 CO -0.16 0.37 -0.02 -0.83 -3.33 0.00 0.00 175.10 171.13 1mut s GLY 9 N -1.81 1.04 0.50 6.54 0.00 -1.25 -3.56 107.32 108.78 1mut s GLY 9 Ca 0.25 -1.06 -0.00 0.00 0.00 0.00 0.00 44.72 43.91 1mut s GLY 9 CO 0.17 1.12 0.73 -0.42 0.00 0.00 0.00 173.10 174.70 1mut s ILE 10 N 1.59 3.55 -0.09 0.90 1.01 -1.26 -4.33 121.20 122.57 1mut s ILE 10 Ca -0.04 -0.50 -0.21 0.00 0.00 0.00 0.00 60.65 59.91 1mut s ILE 10 Cb -0.18 -3.33 0.05 0.00 0.01 0.00 0.00 42.46 39.01 1mut s ILE 10 CO -0.07 -0.24 0.50 -0.63 0.00 0.00 0.00 174.94 174.50 1mut s ILE 11 N -2.67 0.02 -0.50 2.92 1.01 -1.26 -3.49 121.20 117.24 1mut s ILE 11 Ca 0.52 -0.16 0.06 0.00 0.00 0.00 0.00 60.65 61.06 1mut s ILE 11 Cb -0.10 -0.77 0.21 0.00 0.01 0.00 0.00 42.46 41.80 1mut s ILE 11 CO 0.39 -0.09 0.81 -1.14 0.00 0.00 0.00 174.94 174.91 1mut n ARG 12 N 1.71 0.56 -0.20 2.79 0.63 -1.25 -1.06 116.66 119.83 1mut n ARG 12 Ca -0.18 -1.85 0.00 0.00 -0.92 0.00 0.00 57.85 54.90 1mut n ARG 12 Cb 0.56 -1.33 0.00 0.00 0.45 0.00 0.00 32.46 32.14 1mut n ARG 12 CO 0.00 0.00 0.00 0.09 -2.51 0.00 0.00 177.63 175.21 1mut n ASN 13 N 2.56 0.00 0.00 6.15 3.02 -1.21 -4.74 115.26 121.04 1mut n ASN 13 Ca 0.15 -0.20 0.00 0.00 -0.03 0.00 0.00 54.58 54.50 1mut n ASN 13 Cb 0.59 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.76 1mut n ASN 13 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1mut n GLU 14 N 0.00 0.00 -0.88 3.52 -0.58 -1.26 -1.72 120.64 119.72 1mut n GLU 14 Ca 0.00 0.00 -0.15 0.00 -0.42 0.00 0.00 57.16 56.59 1mut n GLU 14 Cb 0.00 0.00 0.16 0.00 -0.57 0.00 0.00 31.44 31.03 1mut n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 1mut n ASN 15 N 1.99 3.68 -4.36 1.62 5.15 -1.26 -4.87 115.26 117.21 1mut n ASN 15 Ca 0.00 -3.12 -0.37 0.00 -0.60 0.00 0.00 54.58 50.49 1mut n ASN 15 Cb 0.00 -0.74 -0.07 0.00 -0.53 0.00 0.00 39.78 38.45 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 -0.56 -1.25 -4.19 1.20 5.15 -0.70 -4.91 115.26 110.00 1mut n ASN 16 Ca 0.41 -1.18 -0.20 0.00 -0.60 0.00 0.00 54.58 53.01 1mut n ASN 16 Cb 1.32 -2.00 -0.12 0.00 -0.53 0.00 0.00 39.78 38.45 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 -7.15 0.90 0.19 1.20 2.02 -1.24 -4.02 118.70 110.61 1mut s GLU 17 Ca 0.51 -0.97 0.04 0.00 0.02 0.00 0.00 54.97 54.57 1mut s GLU 17 Cb -0.29 -0.96 -0.03 0.00 0.10 0.00 0.00 34.13 32.94 1mut s GLU 17 CO 0.99 0.22 0.29 0.42 0.02 0.00 0.00 175.26 177.19 1mut s ILE 18 N -1.19 5.14 -1.14 -1.63 1.01 -0.80 -3.32 121.20 119.27 1mut s ILE 18 Ca 0.00 -0.89 -0.09 0.00 0.00 0.00 0.00 60.65 59.67 1mut s ILE 18 Cb -0.10 -3.70 0.25 0.00 0.01 0.00 0.00 42.46 38.92 1mut s ILE 18 CO 0.02 -0.19 1.28 0.33 0.00 0.00 0.00 174.94 176.38 1mut n PHE 19 N -0.86 4.72 -1.76 3.97 7.35 -0.22 -2.40 117.46 128.25 1mut n PHE 19 Ca -0.08 -3.56 -0.30 0.00 -0.76 0.00 0.00 57.45 52.76 1mut n PHE 19 Cb 0.55 -1.78 0.08 0.00 0.35 0.00 0.00 39.48 38.69 1mut n PHE 19 CO 0.00 0.00 0.00 0.42 -0.76 0.00 0.00 176.76 176.42 1mut s ILE 20 N -0.73 2.70 -0.01 -2.13 -1.09 -0.42 -4.48 121.20 115.04 1mut s ILE 20 Ca 0.34 0.23 0.05 0.00 -2.23 0.00 0.00 60.65 59.04 1mut s ILE 20 Cb -0.05 -3.13 -0.01 0.00 -1.58 0.00 0.00 42.46 37.68 1mut s ILE 20 CO -0.03 -0.30 -0.16 0.42 -1.23 0.00 0.00 174.94 173.64 1mut s THR 21 N -3.37 1.23 -0.04 2.92 -4.23 -1.26 -0.27 115.64 110.62 1mut s THR 21 Ca 0.61 -0.66 -0.08 0.00 -1.18 0.00 0.00 61.69 60.38 1mut s THR 21 Cb -0.12 -1.02 0.01 0.00 1.34 0.00 0.00 72.50 72.71 1mut s THR 21 CO 0.52 0.35 0.19 -0.60 -0.54 0.00 0.00 174.62 174.53 1mut s ARG 22 N -0.35 0.37 -0.30 3.99 3.52 -1.20 -2.47 118.95 122.51 1mut s ARG 22 Ca 0.06 -0.02 -0.28 0.00 -0.13 0.00 0.00 55.73 55.36 1mut s ARG 22 Cb -0.06 0.17 -0.03 0.00 -1.56 0.00 0.00 34.95 33.46 1mut s ARG 22 CO -0.01 -0.08 2.00 0.50 -0.81 0.00 0.00 175.30 176.91 1mut s ARG 23 N -0.60 3.18 0.00 5.12 3.00 -1.26 -1.65 118.95 126.74 1mut s ARG 23 Ca -0.07 1.66 0.00 0.00 -1.00 0.00 0.00 55.73 56.32 1mut s ARG 23 Cb -0.04 -4.29 0.00 0.00 0.00 0.00 0.00 34.95 30.62 1mut s ARG 23 CO 0.01 -2.05 0.00 0.00 0.00 0.00 0.00 175.30 173.26 1mut n ALA 24 N 11.19 0.00 -1.68 6.12 0.00 -1.26 -3.76 120.51 131.12 1mut n ALA 24 Ca 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.51 1mut n ALA 24 Cb 0.46 -0.03 -0.07 0.00 0.00 0.00 0.00 19.45 19.81 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 0.42 -0.34 -2.61 0.00 0.00 -0.66 -4.94 120.51 112.39 1mut n ALA 25 Ca 0.00 0.30 -0.09 0.00 0.00 0.00 0.00 53.44 53.65 1mut n ALA 25 Cb 0.00 -1.97 -0.11 0.00 0.00 0.00 0.00 19.45 17.37 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 -2.59 0.50 -0.01 0.00 -1.08 -1.25 -5.06 116.67 107.19 1mut s ASP 26 Ca 0.00 -0.71 -0.02 0.00 -0.52 0.00 0.00 52.55 51.30 1mut s ASP 26 Cb 0.00 0.12 -0.00 0.00 -1.46 0.00 0.00 42.92 41.58 1mut s ASP 26 CO 0.00 -0.39 0.05 0.00 0.52 0.00 0.00 175.17 175.34 1mut s ALA 27 N -2.41 -0.10 -0.17 3.66 0.00 -1.26 -4.87 121.76 116.60 1mut s ALA 27 Ca -0.05 -0.05 0.14 0.00 0.00 0.00 0.00 51.96 51.99 1mut s ALA 27 Cb -0.03 -0.01 -0.20 0.00 0.00 0.00 0.00 23.12 22.88 1mut s ALA 27 CO -0.04 -0.08 0.03 0.72 0.00 0.00 0.00 175.76 176.39 1mut n HIS 28 N 2.50 0.00 -4.32 0.00 8.25 -1.26 -4.97 115.22 115.43 1mut n HIS 28 Ca -0.16 0.00 -0.19 0.00 -0.26 0.00 0.00 57.72 57.11 1mut n HIS 28 Cb 0.58 -0.84 -0.15 0.00 1.12 0.00 0.00 29.99 30.70 1mut n HIS 28 CO 0.00 0.00 0.00 -1.64 0.64 0.00 0.00 176.34 175.34 1mut s MET 29 N -2.41 0.75 0.70 -0.41 -1.94 -1.26 -5.08 119.30 109.65 1mut s MET 29 Ca -0.10 -0.27 0.00 0.00 -1.71 0.00 0.00 55.69 53.60 1mut s MET 29 Cb 0.05 -0.72 0.00 0.00 2.01 0.00 0.00 34.83 36.17 1mut s MET 29 CO 0.67 0.13 0.00 0.00 -0.01 0.00 0.00 175.02 175.82 1mut n ALA 30 N 3.11 -0.73 -3.76 3.03 0.00 -1.26 -4.72 120.51 116.17 1mut n ALA 30 Ca -0.16 0.05 -0.26 0.00 0.00 0.00 0.00 53.44 53.08 1mut n ALA 30 Cb 0.56 -0.23 -0.17 0.00 0.00 0.00 0.00 19.45 19.61 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 -3.95 2.42 -0.12 0.00 -0.87 -1.26 -4.90 114.94 106.25 1mut s ASN 31 Ca 0.00 -0.54 -0.03 0.00 -1.57 0.00 0.00 52.86 50.73 1mut s ASN 31 Cb 0.00 -0.57 -0.03 0.00 -0.02 0.00 0.00 41.25 40.63 1mut s ASN 31 CO 0.00 -0.25 -0.02 -1.59 -2.57 0.00 0.00 177.10 172.67 1mut s LYS 32 N 1.88 3.31 0.40 -0.60 0.00 -1.26 -4.74 119.74 118.74 1mut s LYS 32 Ca 0.01 -0.47 0.05 0.00 0.00 0.00 0.00 55.97 55.57 1mut s LYS 32 Cb -0.15 -2.84 0.05 0.00 0.00 0.00 0.00 37.83 34.89 1mut s LYS 32 CO -0.07 0.47 0.44 1.28 0.00 0.00 0.00 175.35 177.47 1mut n LEU 33 N 2.84 0.00 0.00 2.77 4.77 -0.86 -4.91 117.00 121.61 1mut n LEU 33 Ca -0.18 -1.91 0.00 0.00 -0.03 0.00 0.00 56.01 53.89 1mut n LEU 33 Cb 0.53 -0.18 0.00 0.00 -2.33 0.00 0.00 43.42 41.44 1mut n LEU 33 CO 0.31 -0.58 0.00 1.21 -1.33 0.00 0.00 177.39 177.00 1mut n GLU 34 N -1.68 0.00 -3.85 3.23 2.13 -1.03 -4.20 120.64 115.23 1mut n GLU 34 Ca 0.06 0.00 -0.12 0.00 0.66 0.00 0.00 57.16 57.76 1mut n GLU 34 Cb 0.44 0.00 -0.13 0.00 0.27 0.00 0.00 31.44 32.02 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 -0.06 0.00 4.31 0.08 -1.26 -4.20 117.98 114.74 1mut s PHE 35 Ca 0.00 0.14 0.00 0.00 0.12 0.00 0.00 56.93 57.19 1mut s PHE 35 Cb 0.00 0.01 0.00 0.00 -0.57 0.00 0.00 43.02 42.46 1mut s PHE 35 CO 0.00 -0.07 0.00 -2.30 -0.10 0.00 0.00 175.22 172.75 1mut n PRO 36 N 2.82 2.23 0.00 0.24 -0.02 -1.26 -4.83 135.00 134.18 1mut n PRO 36 Ca -0.14 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.34 1mut n PRO 36 Cb 0.59 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.07 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 0.18 0.00 -1.23 0.00 -0.64 -4.56 105.19 98.94 1mut n GLY 37 Ca 0.00 -1.21 0.00 0.00 0.00 0.00 0.00 46.02 44.81 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 0.64 0.00 -0.02 0.00 -1.21 -3.26 105.19 101.34 1mut n GLY 38 Ca 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.90 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 0.00 0.00 -3.62 1.61 4.81 -1.26 -4.73 118.16 114.97 1mut n LYS 39 Ca 0.00 0.00 -0.27 0.00 -0.87 0.00 0.00 58.31 57.17 1mut n LYS 39 Cb 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 35.03 34.95 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 -0.04 1.75 -4.17 3.15 3.06 -1.26 -4.27 119.36 117.58 1mut n ILE 40 Ca 0.00 -4.93 -0.28 0.00 -2.50 0.00 0.00 62.75 55.03 1mut n ILE 40 Cb 0.00 -2.11 -0.02 0.00 0.54 0.00 0.00 39.64 38.05 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 1.45 0.70 -3.28 9.51 -0.58 -1.26 -4.87 120.64 122.32 1mut n GLU 41 Ca 0.25 -3.54 -0.21 0.00 -0.42 0.00 0.00 57.16 53.24 1mut n GLU 41 Cb 0.39 0.57 0.02 0.00 -0.57 0.00 0.00 31.44 31.85 1mut n GLU 41 CO 0.00 0.00 0.00 -0.12 -0.48 0.00 0.00 177.13 176.53 1mut n MET 42 N -1.63 -1.62 0.00 3.49 1.56 -1.26 -4.97 117.12 112.70 1mut n MET 42 Ca -0.08 1.42 0.00 0.00 -0.27 0.00 0.00 57.70 58.77 1mut n MET 42 Cb 0.63 -2.42 0.00 0.00 2.15 0.00 0.00 33.22 33.58 1mut n MET 42 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1mut n GLY 43 N 0.31 1.87 0.01 -5.12 0.00 -1.26 -4.79 105.19 96.21 1mut n GLY 43 Ca -0.03 0.34 0.12 0.00 0.00 0.00 0.00 46.02 46.44 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 0.00 0.07 -4.35 1.61 0.00 -1.26 -4.88 120.64 111.84 1mut n GLU 44 Ca 0.00 0.01 -0.24 0.00 0.00 0.00 0.00 57.16 56.93 1mut n GLU 44 Cb 0.00 -1.53 -0.13 0.00 0.00 0.00 0.00 31.44 29.78 1mut n GLU 44 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.13 178.12 1mut s THR 45 N -3.05 1.69 -1.50 6.31 2.01 -1.26 -5.01 115.64 114.83 1mut s THR 45 Ca 0.09 -1.47 0.00 0.00 0.31 0.00 0.00 61.69 60.62 1mut s THR 45 Cb 0.16 -1.52 0.00 0.00 0.01 0.00 0.00 72.50 71.15 1mut s THR 45 CO 0.73 -0.01 0.42 -0.81 -0.69 0.00 0.00 174.62 174.25 1mut n PRO 46 N 1.24 0.56 0.06 4.92 -0.04 -1.26 -3.54 135.00 136.94 1mut n PRO 46 Ca -0.19 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.27 1mut n PRO 46 Cb 0.53 -1.14 0.00 0.00 -0.04 0.00 0.00 33.50 32.86 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 -0.14 0.00 -0.22 0.54 1.02 -1.26 -4.58 120.64 116.00 1mut n GLU 47 Ca 0.00 0.00 0.31 0.00 -0.02 0.00 0.00 57.16 57.45 1mut n GLU 47 Cb 0.07 -0.36 0.71 0.00 -0.02 0.00 0.00 31.44 31.84 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 0.00 0.18 3.49 4.20 -1.98 0.73 115.11 121.73 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 -0.09 0.00 -0.67 0.00 0.00 178.83 178.07 1mut h ALA 49 N 1.32 -0.69 -0.05 3.87 0.00 -1.84 -3.13 119.26 118.74 1mut h ALA 49 Ca 0.48 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.34 1mut h ALA 49 Cb 2.11 0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.99 1mut h ALA 49 CO -0.01 -0.67 0.00 1.55 0.00 0.00 0.00 179.25 180.12 1mut n VAL 50 N -2.94 0.06 0.05 0.00 3.14 -0.66 -3.08 118.33 114.89 1mut n VAL 50 Ca -0.03 -0.11 -0.21 0.00 -2.96 0.00 0.00 64.34 61.03 1mut n VAL 50 Cb 0.10 -0.08 -0.15 0.00 -1.06 0.00 0.00 33.84 32.65 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 0.76 1.33 0.00 1.55 3.04 0.38 -2.97 116.25 120.33 1mut h VAL 51 Ca 0.00 -2.52 -0.09 0.00 -1.01 0.00 0.00 66.70 63.08 1mut h VAL 51 Cb 0.16 3.03 -0.01 0.00 -2.01 0.00 0.00 31.29 32.46 1mut h VAL 51 CO 0.00 0.73 -0.42 0.03 -1.01 0.00 0.00 177.57 176.89 1mut h ARG 52 N -0.28 0.00 0.00 4.17 2.47 -1.55 -2.20 114.38 116.99 1mut h ARG 52 Ca -0.21 0.00 -0.03 0.00 -1.26 0.00 0.00 59.98 58.48 1mut h ARG 52 Cb 1.75 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 30.07 1mut h ARG 52 CO 0.14 0.42 -0.14 0.93 0.56 0.00 0.00 179.97 181.88 1mut h GLU 53 N 0.00 0.00 -0.15 0.04 5.08 -1.52 -0.92 114.58 117.11 1mut h GLU 53 Ca -0.00 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 1mut h GLU 53 Cb 0.79 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.04 1mut h GLU 53 CO 0.06 0.14 0.06 -0.07 -1.00 0.00 0.00 179.01 178.20 1mut h LEU 54 N 0.00 0.21 0.02 1.33 3.38 -1.23 -3.03 115.31 115.99 1mut h LEU 54 Ca -0.00 -0.17 -0.23 0.00 0.09 0.00 0.00 57.88 57.57 1mut h LEU 54 Cb 0.63 -0.06 -0.03 0.00 0.09 0.00 0.00 40.66 41.30 1mut h LEU 54 CO 0.02 0.33 -1.12 0.06 0.09 0.00 0.00 178.44 177.81 1mut h GLN 55 N 0.08 0.03 -1.23 1.13 3.07 -1.61 -1.66 115.11 114.92 1mut h GLN 55 Ca 0.05 -0.06 -0.05 0.00 0.09 0.00 0.00 58.65 58.68 1mut h GLN 55 Cb 0.18 0.02 -0.03 0.00 0.08 0.00 0.00 27.48 27.74 1mut h GLN 55 CO -0.00 0.96 0.07 0.39 0.09 0.00 0.00 178.83 180.34 1mut n GLU 56 N -3.33 1.13 0.17 0.06 -0.58 -0.36 -3.87 120.64 113.85 1mut n GLU 56 Ca -0.03 -0.29 0.00 0.00 -0.42 0.00 0.00 57.16 56.42 1mut n GLU 56 Cb 0.96 -1.11 0.00 0.00 -0.57 0.00 0.00 31.44 30.72 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 0.58 0.00 -0.04 3.49 -0.58 -1.16 -4.92 120.64 118.01 1mut n GLU 57 Ca 0.06 0.00 -0.09 0.00 -0.42 0.00 0.00 57.16 56.71 1mut n GLU 57 Cb 0.59 0.00 -0.03 0.00 -0.57 0.00 0.00 31.44 31.43 1mut n GLU 57 CO 0.00 0.00 0.00 1.33 -0.48 0.00 0.00 177.13 177.98 1mut n VAL 58 N -3.26 0.46 -0.91 2.62 0.24 -1.16 -5.00 118.33 111.32 1mut n VAL 58 Ca 0.00 -0.12 0.00 0.00 -2.04 0.00 0.00 64.34 62.18 1mut n VAL 58 Cb 0.00 -1.60 0.00 0.00 -1.47 0.00 0.00 33.84 30.77 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 2.48 1.08 3.91 7.63 0.00 -0.63 -4.94 105.19 114.72 1mut n GLY 59 Ca -0.17 -0.28 -0.29 0.00 0.00 0.00 0.00 46.02 45.28 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 -2.29 2.00 -0.59 -0.61 -4.36 -1.26 -4.95 121.20 109.14 1mut s ILE 60 Ca 0.00 0.00 -0.00 0.00 -0.26 0.00 0.00 60.65 60.39 1mut s ILE 60 Cb 0.00 -2.99 0.15 0.00 1.25 0.00 0.00 42.46 40.87 1mut s ILE 60 CO 0.00 0.00 0.38 -0.89 0.24 0.00 0.00 174.94 174.67 1mut s THR 61 N -3.75 3.30 0.07 8.37 2.01 -0.19 -4.76 115.64 120.69 1mut s THR 61 Ca 0.69 -3.12 -0.30 0.00 0.31 0.00 0.00 61.69 59.27 1mut s THR 61 Cb -0.07 -3.19 -0.09 0.00 0.01 0.00 0.00 72.50 69.16 1mut s THR 61 CO 0.51 -0.85 1.87 -2.16 -0.69 0.00 0.00 174.62 173.30 1mut s PRO 62 N -0.18 4.14 -0.02 4.92 0.04 -1.26 -0.68 135.00 141.96 1mut s PRO 62 Ca 0.17 2.56 0.02 0.00 0.04 0.00 0.00 61.00 63.80 1mut s PRO 62 Cb -0.22 -3.85 -0.25 0.00 0.04 0.00 0.00 34.50 30.21 1mut s PRO 62 CO -0.02 -0.88 0.74 1.96 0.04 0.00 0.00 177.00 178.84 1mut h GLN 63 N 9.47 0.15 -0.18 4.56 4.20 -1.84 -3.46 115.11 128.01 1mut h GLN 63 Ca -0.47 -0.26 0.21 0.00 0.06 0.00 0.00 58.65 58.19 1mut h GLN 63 Cb 1.22 0.10 -0.18 0.00 0.30 0.00 0.00 27.48 28.92 1mut h GLN 63 CO 0.94 0.92 -0.01 -1.58 -0.67 0.00 0.00 178.83 178.44 1mut s HIS 64 N -2.61 -0.33 0.49 2.96 5.04 -1.26 -4.97 115.29 114.62 1mut s HIS 64 Ca -0.09 0.16 0.06 0.00 -1.54 0.00 0.00 55.06 53.64 1mut s HIS 64 Cb 0.07 0.06 0.00 0.00 0.04 0.00 0.00 32.58 32.75 1mut s HIS 64 CO 0.83 -0.20 0.30 -0.59 -2.34 0.00 0.00 174.74 172.74 1mut s PHE 65 N 2.72 2.02 0.28 3.88 -0.12 -1.26 -2.07 117.98 123.42 1mut s PHE 65 Ca 0.26 -0.75 -0.20 0.00 -0.05 0.00 0.00 56.93 56.18 1mut s PHE 65 Cb 0.00 -1.92 0.04 0.00 -0.63 0.00 0.00 43.02 40.51 1mut s PHE 65 CO -0.21 -0.19 0.81 -1.12 -0.05 0.00 0.00 175.22 174.46 1mut s SER 66 N -4.12 -0.15 -0.25 1.98 0.01 -0.92 -4.82 113.70 105.42 1mut s SER 66 Ca 0.34 -0.73 -0.01 0.00 1.31 0.00 0.00 55.95 56.87 1mut s SER 66 Cb -0.00 0.70 0.03 0.00 0.21 0.00 0.00 66.02 66.96 1mut s SER 66 CO 0.20 -1.33 -0.07 -0.22 0.41 0.00 0.00 173.24 172.23 1mut s LEU 67 N -3.01 3.24 -0.06 2.44 2.96 -1.26 -1.11 118.68 121.88 1mut s LEU 67 Ca 0.13 -0.98 -0.21 0.00 -0.22 0.00 0.00 54.13 52.85 1mut s LEU 67 Cb -0.05 -1.64 -0.17 0.00 0.50 0.00 0.00 46.19 44.84 1mut s LEU 67 CO 0.07 -0.14 0.85 2.19 -1.32 0.00 0.00 176.35 178.00 1mut h PHE 68 N 7.97 -0.15 0.00 5.38 -5.15 -1.84 -3.47 116.94 119.69 1mut h PHE 68 Ca -0.30 -0.00 0.00 0.00 -0.20 0.00 0.00 57.97 57.46 1mut h PHE 68 Cb 1.09 0.05 0.00 0.00 0.22 0.00 0.00 35.95 37.31 1mut h PHE 68 CO 0.58 0.34 0.00 0.39 -2.00 0.00 0.00 178.31 177.62 1mut n GLU 69 N -4.87 0.00 -4.15 6.09 -0.58 -1.26 -5.09 120.64 110.77 1mut n GLU 69 Ca -0.08 0.00 -0.23 0.00 -0.42 0.00 0.00 57.16 56.43 1mut n GLU 69 Cb 0.28 0.00 -0.06 0.00 -0.57 0.00 0.00 31.44 31.08 1mut n GLU 69 CO 0.00 0.00 0.00 -1.59 -0.48 0.00 0.00 177.13 175.06 1mut s LYS 70 N -1.96 2.38 0.00 3.49 -2.85 -1.26 -4.61 119.74 114.93 1mut s LYS 70 Ca 0.00 -1.49 0.00 0.00 -1.00 0.00 0.00 55.97 53.48 1mut s LYS 70 Cb 0.00 -2.19 0.00 0.00 -2.06 0.00 0.00 37.83 33.58 1mut s LYS 70 CO 0.00 0.19 0.00 1.47 0.10 0.00 0.00 175.35 177.11 1mut n LEU 71 N -1.08 0.00 -4.13 2.77 -0.00 -1.17 -4.88 117.00 108.51 1mut n LEU 71 Ca -0.04 0.00 -0.11 0.00 -0.00 0.00 0.00 56.01 55.85 1mut n LEU 71 Cb 0.60 0.00 -0.11 0.00 -0.00 0.00 0.00 43.42 43.92 1mut n LEU 71 CO 0.42 -0.07 -0.39 -1.61 -0.00 0.00 0.00 177.39 175.74 1mut s GLU 72 N -0.05 0.71 -0.46 1.47 2.02 -1.26 -3.75 118.70 117.38 1mut s GLU 72 Ca 0.00 -1.12 0.06 0.00 0.02 0.00 0.00 54.97 53.93 1mut s GLU 72 Cb 0.00 -0.22 0.18 0.00 0.10 0.00 0.00 34.13 34.19 1mut s GLU 72 CO 0.00 0.00 0.59 -0.47 0.02 0.00 0.00 175.26 175.41 1mut s TYR 73 N -2.80 -0.94 -0.34 1.61 6.14 0.12 -4.88 117.35 116.27 1mut s TYR 73 Ca 0.04 -0.82 -0.11 0.00 0.64 0.00 0.00 57.07 56.82 1mut s TYR 73 Cb -0.00 -0.01 -0.00 0.00 0.42 0.00 0.00 41.96 42.36 1mut s TYR 73 CO -0.03 -1.14 0.19 -2.00 0.64 0.00 0.00 175.55 173.21 1mut s GLU 74 N 0.93 3.25 0.91 4.97 -6.30 -1.26 -0.85 118.70 120.36 1mut s GLU 74 Ca 0.27 -0.79 -0.13 0.00 -2.50 0.00 0.00 54.97 51.81 1mut s GLU 74 Cb -0.02 -3.68 0.18 0.00 0.00 0.00 0.00 34.13 30.61 1mut s GLU 74 CO -0.08 -0.50 1.26 -0.06 0.02 0.00 0.00 175.26 175.91 1mut s PHE 75 N 1.63 1.75 -2.00 5.30 0.40 -0.43 -4.88 117.98 119.75 1mut s PHE 75 Ca 0.04 0.28 0.05 0.00 -0.60 0.00 0.00 56.93 56.70 1mut s PHE 75 Cb -0.18 -3.90 0.28 0.00 0.51 0.00 0.00 43.02 39.73 1mut s PHE 75 CO 0.07 -2.42 0.67 -0.35 0.70 0.00 0.00 175.22 173.90 1mut n PRO 76 N -3.58 0.20 0.04 0.24 -0.04 -1.26 -3.60 135.00 127.00 1mut n PRO 76 Ca 0.14 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.60 1mut n PRO 76 Cb 0.60 -1.37 0.00 0.00 -0.04 0.00 0.00 33.50 32.69 1mut n PRO 76 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1mut n ASP 77 N -0.87 0.38 -4.65 3.54 -0.08 -1.26 -5.12 116.55 108.50 1mut n ASP 77 Ca 0.03 0.12 -0.31 0.00 -1.51 0.00 0.00 54.79 53.13 1mut n ASP 77 Cb 0.02 -0.06 -0.06 0.00 2.34 0.00 0.00 41.12 43.36 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 -3.18 0.78 -3.79 -0.67 1.85 -1.24 -4.41 116.66 106.00 1mut n ARG 78 Ca 0.00 -3.59 -0.30 0.00 -1.00 0.00 0.00 57.85 52.96 1mut n ARG 78 Cb 0.18 0.88 -0.14 0.00 -1.05 0.00 0.00 32.46 32.33 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 -2.78 2.24 -0.19 2.89 3.76 -1.25 -1.31 115.29 118.65 1mut s HIS 79 Ca 0.04 -2.25 -0.12 0.00 -0.15 0.00 0.00 55.06 52.58 1mut s HIS 79 Cb -0.00 -2.04 -0.05 0.00 1.11 0.00 0.00 32.58 31.60 1mut s HIS 79 CO 0.03 -0.86 0.23 0.42 -0.85 0.00 0.00 174.74 173.72 1mut s ILE 80 N 1.01 5.33 -0.21 0.60 1.01 -0.03 -1.20 121.20 127.71 1mut s ILE 80 Ca 0.13 0.40 -0.01 0.00 0.00 0.00 0.00 60.65 61.16 1mut s ILE 80 Cb -0.20 -3.57 0.01 0.00 0.01 0.00 0.00 42.46 38.71 1mut s ILE 80 CO -0.13 0.38 -0.10 -0.89 0.00 0.00 0.00 174.94 174.20 1mut s THR 81 N 0.63 2.75 0.03 2.92 2.01 -1.26 0.16 115.64 122.87 1mut s THR 81 Ca 0.13 -0.82 -0.28 0.00 0.31 0.00 0.00 61.69 61.02 1mut s THR 81 Cb -0.13 -2.27 -0.04 0.00 0.01 0.00 0.00 72.50 70.07 1mut s THR 81 CO 0.03 0.39 0.89 -0.22 -0.69 0.00 0.00 174.62 175.02 1mut s LEU 82 N 1.36 4.41 -0.22 4.42 2.96 -1.25 0.98 118.68 131.35 1mut s LEU 82 Ca 0.04 1.58 0.01 0.00 -0.22 0.00 0.00 54.13 55.54 1mut s LEU 82 Cb -0.15 -3.43 0.05 0.00 0.50 0.00 0.00 46.19 43.16 1mut s LEU 82 CO -0.07 -0.13 -0.11 0.86 -1.32 0.00 0.00 176.35 175.58 1mut s TRP 83 N 0.49 2.66 -0.22 5.38 -0.11 -1.24 -3.02 118.94 122.89 1mut s TRP 83 Ca 0.46 -1.80 0.02 0.00 1.22 0.00 0.00 56.10 56.00 1mut s TRP 83 Cb -0.21 -1.74 0.05 0.00 -1.50 0.00 0.00 33.47 30.07 1mut s TRP 83 CO 0.26 -0.79 -0.12 -0.59 -4.62 0.00 0.00 176.95 171.10 1mut s PHE 84 N 1.31 2.75 -1.07 5.86 -0.12 -1.25 -1.07 117.98 124.39 1mut s PHE 84 Ca -0.03 -1.85 -0.20 0.00 -0.05 0.00 0.00 56.93 54.80 1mut s PHE 84 Cb -0.17 -1.77 0.09 0.00 -0.63 0.00 0.00 43.02 40.53 1mut s PHE 84 CO -0.08 -0.80 1.42 1.67 -0.05 0.00 0.00 175.22 177.39 1mut s TRP 85 N 1.28 2.82 -0.53 3.49 1.48 -1.23 -4.35 118.94 121.90 1mut s TRP 85 Ca -0.03 -1.26 -0.38 0.00 -1.06 0.00 0.00 56.10 53.36 1mut s TRP 85 Cb -0.17 -4.57 -0.17 0.00 -1.16 0.00 0.00 33.47 27.40 1mut s TRP 85 CO -0.08 -1.75 2.26 1.28 -4.06 0.00 0.00 176.95 174.61 1mut n LEU 86 N 7.88 1.18 -4.92 -4.66 4.32 -0.27 -4.36 117.00 116.17 1mut n LEU 86 Ca 0.34 0.46 -0.29 0.00 -0.02 0.00 0.00 56.01 56.50 1mut n LEU 86 Cb 0.49 -1.05 0.14 0.00 -1.62 0.00 0.00 43.42 41.38 1mut n LEU 86 CO 0.64 -0.79 0.81 0.68 -1.22 0.00 0.00 177.39 177.51 1mut s VAL 87 N 7.20 2.03 0.00 4.08 -7.23 -1.23 -2.17 120.40 123.08 1mut s VAL 87 Ca 1.18 -0.05 0.00 0.00 -1.81 0.00 0.00 61.98 61.30 1mut s VAL 87 Cb -1.20 -2.98 0.00 0.00 0.56 0.00 0.00 36.38 32.77 1mut s VAL 87 CO 0.56 0.00 0.00 -0.62 -0.31 0.00 0.00 175.10 174.73 1mut n GLU 88 N -3.51 2.92 -3.83 4.82 -0.58 -0.88 -4.48 120.64 115.11 1mut n GLU 88 Ca 0.12 0.00 -0.06 0.00 -0.42 0.00 0.00 57.16 56.80 1mut n GLU 88 Cb 0.60 -0.69 0.00 0.00 -0.57 0.00 0.00 31.44 30.78 1mut n GLU 88 CO 0.00 0.00 0.00 1.03 -0.48 0.00 0.00 177.13 177.68 1mut s ARG 89 N -1.00 1.78 0.00 3.49 1.81 -1.18 -4.72 118.95 119.14 1mut s ARG 89 Ca 0.00 -1.07 0.00 0.00 -1.72 0.00 0.00 55.73 52.94 1mut s ARG 89 Cb 0.00 0.55 0.00 0.00 -0.45 0.00 0.00 34.95 35.05 1mut s ARG 89 CO 0.00 -0.83 0.00 -2.67 -0.68 0.00 0.00 175.30 171.12 1mut n TRP 90 N -0.52 0.00 -3.73 -0.53 2.14 -1.26 -3.30 117.44 110.25 1mut n TRP 90 Ca -0.06 0.00 -0.28 0.00 2.07 0.00 0.00 57.50 59.24 1mut n TRP 90 Cb 0.60 0.00 -0.16 0.00 -0.81 0.00 0.00 31.31 30.93 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 -1.96 0.63 0.00 -2.67 2.12 0.14 -4.72 118.70 112.25 1mut s GLU 91 Ca 0.00 -0.46 0.00 0.00 0.36 0.00 0.00 54.97 54.87 1mut s GLU 91 Cb 0.00 -2.08 0.00 0.00 0.26 0.00 0.00 34.13 32.31 1mut s GLU 91 CO 0.00 -0.67 0.00 0.41 -0.54 0.00 0.00 175.26 174.46 1mut n GLY 92 N 5.05 -0.04 3.23 -1.50 0.00 -1.26 -1.03 105.19 109.64 1mut n GLY 92 Ca -0.08 -2.15 -0.40 0.00 0.00 0.00 0.00 46.02 43.39 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 0.00 2.50 0.00 1.61 2.02 -1.26 -4.99 118.70 118.58 1mut s GLU 93 Ca 0.00 -1.63 0.00 0.00 0.02 0.00 0.00 54.97 53.36 1mut s GLU 93 Cb 0.00 -3.83 0.00 0.00 0.10 0.00 0.00 34.13 30.40 1mut s GLU 93 CO 0.00 -1.08 0.00 -0.35 0.02 0.00 0.00 175.26 173.85 1mut n PRO 94 N 4.89 -1.31 -1.65 0.39 -0.04 -1.26 -4.71 135.00 131.30 1mut n PRO 94 Ca -0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.38 1mut n PRO 94 Cb 0.42 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.88 1mut n PRO 94 CO 0.00 0.00 0.00 -2.67 -0.04 0.00 0.00 175.50 172.79 1mut n TRP 95 N -2.64 0.00 0.00 0.54 4.27 -1.26 -4.88 117.44 113.47 1mut n TRP 95 Ca 0.00 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.61 1mut n TRP 95 Cb 0.00 0.00 0.00 0.00 -1.36 0.00 0.00 31.31 29.95 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 1.00 -1.84 3.68 -1.67 0.00 -1.26 -4.67 105.19 100.44 1mut n GLY 96 Ca 0.00 0.52 -0.25 0.00 0.00 0.00 0.00 46.02 46.29 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 -1.32 -0.58 -0.03 1.61 4.81 -1.24 -1.62 118.16 119.78 1mut n LYS 97 Ca 0.00 -2.32 -0.16 0.00 -0.87 0.00 0.00 58.31 54.96 1mut n LYS 97 Cb 0.00 -0.92 -0.14 0.00 0.02 0.00 0.00 35.03 33.99 1mut n LYS 97 CO 0.00 0.00 0.00 -1.91 1.17 0.00 0.00 177.40 176.66 1mut n GLU 98 N -3.15 0.70 0.00 1.64 2.13 -1.20 -4.62 120.64 116.13 1mut n GLU 98 Ca 0.16 0.23 0.00 0.00 0.66 0.00 0.00 57.16 58.21 1mut n GLU 98 Cb 0.56 -1.69 0.00 0.00 0.27 0.00 0.00 31.44 30.58 1mut n GLU 98 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1mut n GLY 99 N 1.88 -2.78 3.46 8.31 0.00 -1.26 -5.03 105.19 109.77 1mut n GLY 99 Ca -0.30 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.29 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 -0.01 3.01 0.08 1.61 0.74 -1.26 -5.00 119.66 118.82 1mut s GLN 100 Ca 0.00 -0.97 -0.30 0.00 0.05 0.00 0.00 55.36 54.13 1mut s GLN 100 Cb 0.00 -3.99 -0.10 0.00 1.10 0.00 0.00 33.01 30.02 1mut s GLN 100 CO 0.00 -0.81 1.92 -0.35 -0.55 0.00 0.00 175.29 175.51 1mut n PRO 101 N 5.30 2.87 -3.03 1.67 -0.04 -1.26 -4.44 135.00 136.05 1mut n PRO 101 Ca -0.10 1.05 -0.19 0.00 -0.04 0.00 0.00 63.50 64.22 1mut n PRO 101 Cb 0.47 -2.98 0.01 0.00 -0.04 0.00 0.00 33.50 30.96 1mut n PRO 101 CO 0.00 0.00 0.00 0.20 -0.04 0.00 0.00 175.50 175.66 1mut s GLY 102 N 3.75 1.82 0.15 0.55 0.00 -1.25 -3.25 107.32 109.09 1mut s GLY 102 Ca 0.86 -1.52 0.08 0.00 0.00 0.00 0.00 44.72 44.14 1mut s GLY 102 CO 0.40 -1.34 -0.18 -1.83 0.00 0.00 0.00 173.10 170.16 1mut s GLU 103 N -4.41 1.22 -0.53 2.90 -1.05 0.62 -4.88 118.70 112.58 1mut s GLU 103 Ca 0.53 -1.35 -0.19 0.00 -0.15 0.00 0.00 54.97 53.81 1mut s GLU 103 Cb -0.10 -1.26 0.07 0.00 -0.44 0.00 0.00 34.13 32.40 1mut s GLU 103 CO 0.34 0.26 0.63 1.67 0.95 0.00 0.00 175.26 179.11 1mut s TRP 104 N -1.98 3.04 0.54 4.83 1.48 -1.25 -1.30 118.94 124.30 1mut s TRP 104 Ca 0.14 -0.67 0.00 0.00 -1.06 0.00 0.00 56.10 54.51 1mut s TRP 104 Cb -0.06 -3.65 0.03 0.00 -1.16 0.00 0.00 33.47 28.63 1mut s TRP 104 CO 0.06 -1.09 0.77 1.41 -4.06 0.00 0.00 176.95 174.04 1mut s MET 105 N 2.59 2.63 -0.70 3.25 1.75 -1.01 -4.81 119.30 123.00 1mut s MET 105 Ca 0.14 -0.67 0.04 0.00 -1.25 0.00 0.00 55.69 53.95 1mut s MET 105 Cb -0.21 -2.47 0.29 0.00 2.84 0.00 0.00 34.83 35.28 1mut s MET 105 CO 0.10 -0.66 0.99 0.45 -0.65 0.00 0.00 175.02 175.25 1mut n SER 106 N -2.34 4.62 -3.77 1.11 2.88 -1.26 -1.91 113.62 112.95 1mut n SER 106 Ca 0.07 -3.55 -0.34 0.00 -1.33 0.00 0.00 58.87 53.71 1mut n SER 106 Cb 0.59 -0.74 0.04 0.00 -0.75 0.00 0.00 64.21 63.35 1mut n SER 106 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 175.04 173.70 1mut n LEU 107 N 0.43 -2.32 0.00 2.46 7.94 -1.26 -4.92 117.00 119.33 1mut n LEU 107 Ca 0.31 -1.07 0.00 0.00 -1.11 0.00 0.00 56.01 54.14 1mut n LEU 107 Cb 0.38 -2.24 0.00 0.00 0.53 0.00 0.00 43.42 42.10 1mut n LEU 107 CO 0.43 0.54 0.00 0.52 -1.11 0.00 0.00 177.39 177.77 1mut n VAL 108 N -4.36 0.00 -1.25 1.96 0.31 -1.26 -4.80 118.33 108.92 1mut n VAL 108 Ca -0.10 0.07 -0.24 0.00 -0.01 0.00 0.00 64.34 64.05 1mut n VAL 108 Cb 0.59 -0.95 0.17 0.00 -0.91 0.00 0.00 33.84 32.74 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 3.30 4.65 0.29 2.92 0.00 -1.26 -4.46 105.19 110.63 1mut n GLY 109 Ca 0.00 -1.21 0.18 0.00 0.00 0.00 0.00 46.02 44.99 1mut n GLY 109 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1mut h LEU 110 N 1.09 0.00 0.00 0.99 5.85 -1.96 -3.31 115.31 117.97 1mut h LEU 110 Ca 0.61 0.00 -0.34 0.00 0.84 0.00 0.00 57.88 58.99 1mut h LEU 110 Cb 2.63 0.00 0.14 0.00 0.37 0.00 0.00 40.66 43.80 1mut h LEU 110 CO 1.11 0.02 0.31 0.59 -0.34 0.00 0.00 178.44 180.14 1mut n ASN 111 N -3.15 -0.13 0.00 1.25 3.02 -1.26 -4.88 115.26 110.11 1mut n ASN 111 Ca -0.01 -1.35 0.06 0.00 -0.03 0.00 0.00 54.58 53.26 1mut n ASN 111 Cb 0.25 -0.82 0.32 0.00 -0.61 0.00 0.00 39.78 38.92 1mut n ASN 111 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1mut n ALA 112 N -3.78 1.72 0.23 5.41 0.00 -1.26 -2.87 120.51 119.96 1mut n ALA 112 Ca -0.17 -0.06 -0.15 0.00 0.00 0.00 0.00 53.44 53.06 1mut n ALA 112 Cb 0.47 -1.21 -0.08 0.00 0.00 0.00 0.00 19.45 18.62 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 -0.47 0.31 0.00 1.82 -1.90 -3.07 116.42 113.11 1mut h ASP 113 Ca 0.00 -0.06 0.00 0.00 -0.39 0.00 0.00 57.03 56.58 1mut h ASP 113 Cb 0.15 0.12 0.00 0.00 0.68 0.00 0.00 39.33 40.28 1mut h ASP 113 CO 0.00 -0.23 -0.35 -0.67 -1.61 0.00 0.00 179.24 176.38 1mut n ASP 114 N -5.27 0.88 -4.82 2.28 -0.08 -1.20 -4.87 116.55 103.47 1mut n ASP 114 Ca -0.11 -0.70 -0.37 0.00 -1.51 0.00 0.00 54.79 52.10 1mut n ASP 114 Cb 0.27 0.20 -0.06 0.00 2.34 0.00 0.00 41.12 43.87 1mut n ASP 114 CO 0.00 0.00 0.00 -0.36 0.12 0.00 0.00 177.20 176.96 1mut s PHE 115 N -2.67 3.72 0.70 -0.67 0.40 -1.14 -2.03 117.98 116.30 1mut s PHE 115 Ca 0.20 1.21 -0.12 0.00 -0.60 0.00 0.00 56.93 57.61 1mut s PHE 115 Cb 0.19 -2.46 0.02 0.00 0.51 0.00 0.00 43.02 41.27 1mut s PHE 115 CO 0.59 0.51 1.08 -1.25 0.70 0.00 0.00 175.22 176.85 1mut s PRO 116 N -1.49 2.69 1.05 0.24 0.05 -1.26 -4.84 135.00 131.44 1mut s PRO 116 Ca 0.33 1.17 -0.17 0.00 0.05 0.00 0.00 61.00 62.38 1mut s PRO 116 Cb -0.18 -1.95 0.27 0.00 0.05 0.00 0.00 34.50 32.69 1mut s PRO 116 CO 0.19 -1.31 0.63 -0.35 0.05 0.00 0.00 177.00 176.21 1mut n PRO 117 N -2.97 -4.00 -0.70 0.56 -0.04 -1.26 -3.83 135.00 122.76 1mut n PRO 117 Ca 0.09 -1.06 0.00 0.00 -0.04 0.00 0.00 63.50 62.49 1mut n PRO 117 Cb 0.53 -1.35 0.00 0.00 -0.04 0.00 0.00 33.50 32.64 1mut n PRO 117 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1mut n ALA 118 N -5.00 0.00 -2.35 0.55 0.00 -1.26 -4.81 120.51 107.64 1mut n ALA 118 Ca -0.14 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.14 1mut n ALA 118 Cb 0.43 -0.25 0.03 0.00 0.00 0.00 0.00 19.45 19.65 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 3.70 0.02 0.00 3.02 -1.25 -4.83 115.26 115.92 1mut n ASN 119 Ca 0.00 -3.17 -0.18 0.00 -0.03 0.00 0.00 54.58 51.20 1mut n ASN 119 Cb 0.00 -0.41 -0.08 0.00 -0.61 0.00 0.00 39.78 38.69 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 2.40 0.68 -0.20 3.52 5.08 -1.87 -1.48 114.58 122.71 1mut h GLU 120 Ca 0.18 -0.66 -0.03 0.00 -1.00 0.00 0.00 59.36 57.86 1mut h GLU 120 Cb 1.37 0.17 -0.01 0.00 0.50 0.00 0.00 28.75 30.78 1mut h GLU 120 CO 0.58 1.26 0.01 -1.35 -1.00 0.00 0.00 179.01 178.51 1mut h PRO 121 N 0.42 0.29 0.00 2.33 0.11 -1.99 -0.66 132.00 132.50 1mut h PRO 121 Ca -0.09 -0.04 -0.42 0.00 0.11 0.00 0.00 66.00 65.56 1mut h PRO 121 Cb 1.56 -0.05 -0.06 0.00 0.11 0.00 0.00 31.00 32.56 1mut h PRO 121 CO 0.18 0.31 -2.39 1.33 -0.21 0.00 0.00 178.00 177.23 1mut n VAL 122 N -4.38 1.43 -0.30 3.15 0.24 -1.24 -4.00 118.33 113.23 1mut n VAL 122 Ca 0.00 -0.34 0.18 0.00 -2.04 0.00 0.00 64.34 62.14 1mut n VAL 122 Cb 0.18 -1.87 0.45 0.00 -1.47 0.00 0.00 33.84 31.13 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 -0.93 0.65 -0.65 1.34 1.08 -1.36 0.50 117.51 118.14 1mut h ILE 123 Ca -0.63 -0.18 0.03 0.00 -0.39 0.00 0.00 64.86 63.69 1mut h ILE 123 Cb 1.55 0.08 -0.04 0.00 -3.07 0.00 0.00 36.82 35.34 1mut h ILE 123 CO -0.38 0.09 0.40 0.00 -0.69 0.00 0.00 178.15 177.57 1mut h ALA 124 N 1.62 0.84 -0.70 1.87 0.00 -1.27 -1.92 119.26 119.69 1mut h ALA 124 Ca 0.54 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.39 1mut h ALA 124 Cb 1.18 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.73 1mut h ALA 124 CO -0.27 0.16 0.29 0.87 0.00 0.00 0.00 179.25 180.30 1mut h LYS 125 N 0.79 1.04 0.00 0.00 1.57 -0.17 -1.10 116.57 118.70 1mut h LYS 125 Ca 0.26 -0.18 0.00 0.00 -1.87 0.00 0.00 60.65 58.86 1mut h LYS 125 Cb 0.01 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.15 1mut h LYS 125 CO -0.10 0.85 0.08 -0.07 -0.57 0.00 0.00 179.45 179.64 1mut h LEU 126 N 0.99 0.00 0.15 2.94 4.07 -0.51 -1.90 115.31 121.06 1mut h LEU 126 Ca 0.23 0.00 0.01 0.00 0.08 0.00 0.00 57.88 58.20 1mut h LEU 126 Cb 0.19 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 41.91 1mut h LEU 126 CO -0.02 0.00 -0.20 0.11 -1.08 0.00 0.00 178.44 177.25 1mut h LYS 127 N 0.00 -0.39 -0.41 1.13 1.79 -0.91 -0.80 116.57 116.97 1mut h LYS 127 Ca 0.00 0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.50 1mut h LYS 127 Cb 0.17 0.09 0.00 0.00 -1.58 0.00 0.00 32.23 30.91 1mut h LYS 127 CO 0.00 -0.26 0.00 2.89 -1.08 0.00 0.00 179.45 181.00 1mut n ARG 128 N -5.32 1.97 0.00 3.15 0.00 -0.76 -5.13 116.66 110.56 1mut n ARG 128 Ca -0.07 -1.50 0.00 0.00 -0.00 0.00 0.00 57.85 56.27 1mut n ARG 128 Cb 0.24 -1.33 0.00 0.00 -0.00 0.00 0.00 32.46 31.37 1mut n ARG 128 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.63 177.52