#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mut s LYS 2 N 0.00 1.52 -0.26 0.03 -2.85 -1.26 -5.05 119.74 111.87 1mut s LYS 2 Ca 0.00 -1.83 0.01 0.00 -1.00 0.00 0.00 55.97 53.15 1mut s LYS 2 Cb 0.00 -0.63 0.07 0.00 -2.06 0.00 0.00 37.83 35.21 1mut s LYS 2 CO 0.00 -0.21 -0.01 0.21 0.10 0.00 0.00 175.35 175.45 1mut s LYS 3 N -3.93 1.37 0.41 1.78 2.20 -1.26 -2.94 119.74 117.36 1mut s LYS 3 Ca 0.36 -1.06 0.02 0.00 -0.36 0.00 0.00 55.97 54.92 1mut s LYS 3 Cb 0.08 -2.52 0.02 0.00 -1.51 0.00 0.00 37.83 33.89 1mut s LYS 3 CO 0.14 -0.71 0.14 1.47 -0.36 0.00 0.00 175.35 176.03 1mut n LEU 4 N 4.68 0.00 -3.66 5.43 -0.00 -1.26 -5.00 117.00 117.20 1mut n LEU 4 Ca -0.08 -2.35 -0.10 0.00 -0.00 0.00 0.00 56.01 53.47 1mut n LEU 4 Cb 0.44 0.14 -0.05 0.00 -0.00 0.00 0.00 43.42 43.95 1mut n LEU 4 CO 0.17 -0.42 0.13 0.00 -0.00 0.00 0.00 177.39 177.27 1mut s GLN 5 N -3.56 1.03 0.39 1.47 -2.07 -1.26 -2.49 119.66 113.16 1mut s GLN 5 Ca 0.11 -0.70 0.08 0.00 -1.82 0.00 0.00 55.36 53.03 1mut s GLN 5 Cb -0.01 0.45 -0.06 0.00 -1.09 0.00 0.00 33.01 32.30 1mut s GLN 5 CO 0.07 -0.39 0.06 0.42 -1.32 0.00 0.00 175.29 174.13 1mut s ILE 6 N -3.67 2.27 -0.18 3.63 -1.09 -0.79 -2.47 121.20 118.90 1mut s ILE 6 Ca 0.02 -1.90 0.00 0.00 -2.23 0.00 0.00 60.65 56.55 1mut s ILE 6 Cb 0.02 -2.93 0.04 0.00 -1.58 0.00 0.00 42.46 38.01 1mut s ILE 6 CO -0.11 -0.06 -0.09 0.00 -1.23 0.00 0.00 174.94 173.45 1mut s ALA 7 N -2.62 1.83 0.04 9.38 0.00 -1.19 -4.25 121.76 124.96 1mut s ALA 7 Ca 0.37 -1.07 0.05 0.00 0.00 0.00 0.00 51.96 51.31 1mut s ALA 7 Cb 0.05 -1.21 -0.02 0.00 0.00 0.00 0.00 23.12 21.93 1mut s ALA 7 CO 0.20 -0.77 -0.15 0.54 0.00 0.00 0.00 175.76 175.58 1mut s VAL 8 N 1.47 1.17 -0.17 0.00 0.11 -1.21 -0.79 120.40 120.98 1mut s VAL 8 Ca -0.00 -1.06 -0.02 0.00 -2.93 0.00 0.00 61.98 57.97 1mut s VAL 8 Cb -0.16 -1.06 0.05 0.00 -1.53 0.00 0.00 36.38 33.68 1mut s VAL 8 CO -0.08 0.00 0.01 -0.83 -3.33 0.00 0.00 175.10 170.87 1mut s GLY 9 N -1.21 0.73 0.39 6.54 0.00 -1.24 -3.97 107.32 108.56 1mut s GLY 9 Ca 0.02 -0.66 0.01 0.00 0.00 0.00 0.00 44.72 44.09 1mut s GLY 9 CO 0.01 1.29 0.59 -0.42 0.00 0.00 0.00 173.10 174.58 1mut s ILE 10 N 1.82 4.59 -0.09 0.90 1.01 -1.26 -4.09 121.20 124.09 1mut s ILE 10 Ca -0.00 -0.51 -0.06 0.00 0.00 0.00 0.00 60.65 60.08 1mut s ILE 10 Cb -0.16 -3.68 0.03 0.00 0.01 0.00 0.00 42.46 38.66 1mut s ILE 10 CO -0.07 -0.45 0.22 -0.63 0.00 0.00 0.00 174.94 174.01 1mut s ILE 11 N -2.41 -0.02 -0.07 2.92 1.01 -1.26 -3.35 121.20 118.02 1mut s ILE 11 Ca 0.44 0.06 0.02 0.00 0.00 0.00 0.00 60.65 61.17 1mut s ILE 11 Cb -0.10 -0.33 0.01 0.00 0.01 0.00 0.00 42.46 42.06 1mut s ILE 11 CO 0.36 0.03 -0.14 -0.60 0.00 0.00 0.00 174.94 174.59 1mut s ARG 12 N 0.57 1.97 0.00 2.79 3.52 -1.26 0.89 118.95 127.43 1mut s ARG 12 Ca -0.04 -0.50 0.00 0.00 -0.13 0.00 0.00 55.73 55.06 1mut s ARG 12 Cb -0.05 -1.60 0.00 0.00 -1.56 0.00 0.00 34.95 31.74 1mut s ARG 12 CO -0.03 0.04 0.00 -1.71 -0.81 0.00 0.00 175.30 172.79 1mut n ASN 13 N 3.80 0.00 -0.12 -2.12 4.05 -1.07 -2.94 115.26 116.87 1mut n ASN 13 Ca -0.22 0.00 0.14 0.00 0.45 0.00 0.00 54.58 54.95 1mut n ASN 13 Cb 0.52 0.00 0.54 0.00 1.23 0.00 0.00 39.78 42.07 1mut n ASN 13 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 177.26 173.59 1mut n GLU 14 N 0.00 0.62 -0.57 1.20 1.02 -1.26 -3.51 120.64 118.13 1mut n GLU 14 Ca 0.00 -0.25 -0.02 0.00 -0.02 0.00 0.00 57.16 56.88 1mut n GLU 14 Cb 0.00 -1.49 0.19 0.00 -0.02 0.00 0.00 31.44 30.12 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 -0.98 3.63 -4.02 1.62 2.85 -1.26 -4.88 115.26 112.21 1mut n ASN 15 Ca 0.13 -2.65 -0.29 0.00 -0.11 0.00 0.00 54.58 51.66 1mut n ASN 15 Cb 0.30 -0.63 -0.02 0.00 1.24 0.00 0.00 39.78 40.66 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 0.11 -1.53 -4.27 1.20 4.05 -1.23 -4.96 115.26 108.62 1mut n ASN 16 Ca 0.22 -0.99 -0.15 0.00 0.45 0.00 0.00 54.58 54.11 1mut n ASN 16 Cb 0.91 -3.05 -0.10 0.00 1.23 0.00 0.00 39.78 38.77 1mut n ASN 16 CO 0.00 0.00 0.00 -1.83 -3.05 0.00 0.00 177.26 172.38 1mut s GLU 17 N -6.66 1.22 0.38 1.20 -1.05 -1.26 -2.64 118.70 109.88 1mut s GLU 17 Ca 0.27 -1.61 0.08 0.00 -0.15 0.00 0.00 54.97 53.56 1mut s GLU 17 Cb -0.14 -0.32 -0.06 0.00 -0.44 0.00 0.00 34.13 33.17 1mut s GLU 17 CO 0.89 -0.17 0.05 0.42 0.95 0.00 0.00 175.26 177.41 1mut s ILE 18 N -3.65 2.35 -0.55 1.83 -1.09 -1.00 -2.58 121.20 116.50 1mut s ILE 18 Ca 0.28 -1.91 0.04 0.00 -2.23 0.00 0.00 60.65 56.83 1mut s ILE 18 Cb 0.06 -2.90 0.14 0.00 -1.58 0.00 0.00 42.46 38.18 1mut s ILE 18 CO 0.07 -0.09 0.30 0.12 -1.23 0.00 0.00 174.94 174.11 1mut s PHE 19 N -2.60 3.24 0.95 3.97 5.36 0.26 -2.31 117.98 126.84 1mut s PHE 19 Ca 0.37 -3.20 -0.15 0.00 -0.96 0.00 0.00 56.93 52.99 1mut s PHE 19 Cb 0.04 -2.79 0.17 0.00 -0.34 0.00 0.00 43.02 40.10 1mut s PHE 19 CO 0.20 -0.71 1.23 0.42 -1.46 0.00 0.00 175.22 174.90 1mut s ILE 20 N -0.50 1.95 -0.12 3.12 -1.09 0.08 -4.11 121.20 120.53 1mut s ILE 20 Ca 0.18 0.00 0.02 0.00 -2.23 0.00 0.00 60.65 58.63 1mut s ILE 20 Cb -0.22 -2.89 -0.00 0.00 -1.58 0.00 0.00 42.46 37.77 1mut s ILE 20 CO -0.03 0.00 -0.20 0.42 -1.23 0.00 0.00 174.94 173.90 1mut s THR 21 N -3.59 2.37 -0.29 2.92 -4.23 -1.26 -0.20 115.64 111.34 1mut s THR 21 Ca 0.69 -0.90 -0.12 0.00 -1.18 0.00 0.00 61.69 60.18 1mut s THR 21 Cb -0.08 -1.95 0.12 0.00 1.34 0.00 0.00 72.50 71.93 1mut s THR 21 CO 0.52 0.54 0.68 -0.60 -0.54 0.00 0.00 174.62 175.23 1mut s ARG 22 N 0.49 0.60 -0.25 3.99 6.06 -0.79 -3.45 118.95 125.60 1mut s ARG 22 Ca -0.13 1.35 -0.02 0.00 -2.50 0.00 0.00 55.73 54.42 1mut s ARG 22 Cb -0.17 0.64 0.08 0.00 0.06 0.00 0.00 34.95 35.56 1mut s ARG 22 CO 0.05 -0.18 2.39 2.89 -2.50 0.00 0.00 175.30 177.95 1mut n ARG 23 N 5.09 1.81 -3.46 5.12 1.85 -1.26 -4.45 116.66 121.36 1mut n ARG 23 Ca -0.14 -1.37 0.00 0.00 -1.00 0.00 0.00 57.85 55.34 1mut n ARG 23 Cb 0.52 -1.66 0.00 0.00 -1.05 0.00 0.00 32.46 30.27 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 0.96 0.00 -3.00 2.89 0.00 -1.26 -5.08 120.51 115.02 1mut n ALA 24 Ca 0.30 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.74 1mut n ALA 24 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.05 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 0.00 0.00 -1.12 0.00 0.00 -1.26 -5.03 120.51 113.10 1mut n ALA 25 Ca 0.00 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.50 1mut n ALA 25 Cb 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.41 1mut n ALA 25 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1mut n ASP 26 N -0.34 -6.05 0.01 0.00 -0.08 -1.26 -5.05 116.55 103.78 1mut n ASP 26 Ca 0.00 1.25 0.00 0.00 -1.51 0.00 0.00 54.79 54.53 1mut n ASP 26 Cb 0.00 -3.61 0.00 0.00 2.34 0.00 0.00 41.12 39.85 1mut n ASP 26 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1mut n ALA 27 N -3.03 0.00 -4.21 -1.67 0.00 -1.26 -4.93 120.51 105.41 1mut n ALA 27 Ca -0.04 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.05 1mut n ALA 27 Cb 0.44 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.86 1mut n ALA 27 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1mut n HIS 28 N -2.64 -1.74 0.00 0.00 8.25 -1.26 -4.56 115.22 113.27 1mut n HIS 28 Ca 0.00 0.80 0.00 0.00 -0.26 0.00 0.00 57.72 58.26 1mut n HIS 28 Cb 0.00 -2.99 0.00 0.00 1.12 0.00 0.00 29.99 28.12 1mut n HIS 28 CO 0.00 0.00 0.00 -0.12 0.64 0.00 0.00 176.34 176.86 1mut n MET 29 N -4.39 0.00 0.00 -0.41 1.56 -1.26 -5.01 117.12 107.61 1mut n MET 29 Ca 0.05 0.00 0.00 0.00 -0.27 0.00 0.00 57.70 57.48 1mut n MET 29 Cb 0.50 -0.02 0.00 0.00 2.15 0.00 0.00 33.22 35.85 1mut n MET 29 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 175.97 175.24 1mut n ALA 30 N -1.64 1.77 -2.52 -5.12 0.00 -1.26 -5.12 120.51 106.62 1mut n ALA 30 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.41 1mut n ALA 30 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 1mut n ALA 30 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1mut n ASN 31 N -1.33 -4.21 -3.81 0.00 3.02 -1.26 -4.96 115.26 102.72 1mut n ASN 31 Ca 0.00 1.51 -0.17 0.00 -0.03 0.00 0.00 54.58 55.89 1mut n ASN 31 Cb 0.00 -4.85 -0.16 0.00 -0.61 0.00 0.00 39.78 34.16 1mut n ASN 31 CO 0.00 0.00 0.00 -1.59 -2.62 0.00 0.00 177.26 173.05 1mut s LYS 32 N -0.57 0.32 0.31 3.52 0.00 -1.20 -4.33 119.74 117.78 1mut s LYS 32 Ca -0.15 0.08 0.02 0.00 0.00 0.00 0.00 55.97 55.93 1mut s LYS 32 Cb 0.01 -0.52 0.06 0.00 0.00 0.00 0.00 37.83 37.38 1mut s LYS 32 CO 0.41 -0.15 0.42 1.28 0.00 0.00 0.00 175.35 177.32 1mut n LEU 33 N 4.23 0.00 -4.68 2.77 4.77 0.84 -4.78 117.00 120.15 1mut n LEU 33 Ca -0.25 -1.10 -0.29 0.00 -0.03 0.00 0.00 56.01 54.35 1mut n LEU 33 Cb 0.50 -0.25 -0.09 0.00 -2.33 0.00 0.00 43.42 41.25 1mut n LEU 33 CO 0.21 -0.66 -0.26 -1.61 -1.33 0.00 0.00 177.39 173.74 1mut s GLU 34 N -3.44 2.06 0.19 3.23 0.41 -1.22 -4.22 118.70 115.71 1mut s GLU 34 Ca 0.30 -2.18 0.00 0.00 -0.41 0.00 0.00 54.97 52.67 1mut s GLU 34 Cb -0.02 -1.64 0.00 0.00 -1.78 0.00 0.00 34.13 30.69 1mut s GLU 34 CO 0.19 -0.17 0.00 1.19 -0.49 0.00 0.00 175.26 175.99 1mut n PHE 35 N -1.10 -3.31 -1.31 1.61 3.72 -1.26 -4.57 117.46 111.23 1mut n PHE 35 Ca -0.09 0.65 -0.39 0.00 -0.05 0.00 0.00 57.45 57.57 1mut n PHE 35 Cb 0.67 1.89 0.02 0.00 -0.94 0.00 0.00 39.48 41.12 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 -2.85 0.16 0.00 -1.08 -0.02 -1.26 -4.36 135.00 125.59 1mut n PRO 36 Ca 0.00 0.06 0.00 0.00 -2.02 0.00 0.00 63.50 61.54 1mut n PRO 36 Cb 0.00 -1.22 0.00 0.00 -0.02 0.00 0.00 33.50 32.26 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 2.28 0.33 2.62 -1.23 0.00 0.03 -4.62 105.19 104.61 1mut n GLY 37 Ca 0.09 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.02 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 4.25 1.56 1.12 -0.02 0.00 -1.24 -4.56 105.19 106.30 1mut n GLY 38 Ca 0.00 -0.63 0.15 0.00 0.00 0.00 0.00 46.02 45.54 1mut n GLY 38 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1mut n LYS 39 N -0.13 -2.34 -3.12 1.61 4.01 -1.26 -4.82 118.16 112.11 1mut n LYS 39 Ca 0.06 1.64 -0.17 0.00 -0.51 0.00 0.00 58.31 59.33 1mut n LYS 39 Cb 0.78 -2.83 -0.05 0.00 -0.51 0.00 0.00 35.03 32.42 1mut n LYS 39 CO 0.00 0.00 0.00 1.51 -1.11 0.00 0.00 177.40 177.80 1mut n ILE 40 N -3.70 -0.69 -3.75 -0.18 3.06 -1.03 -3.18 119.36 109.90 1mut n ILE 40 Ca -0.01 -2.44 -0.14 0.00 -2.50 0.00 0.00 62.75 57.66 1mut n ILE 40 Cb 0.52 -0.53 -0.09 0.00 0.54 0.00 0.00 39.64 40.08 1mut n ILE 40 CO 0.00 0.00 0.00 -1.61 -2.50 0.00 0.00 176.55 172.44 1mut s GLU 41 N 0.34 0.67 0.00 9.51 2.02 -1.26 -4.74 118.70 125.23 1mut s GLU 41 Ca 0.32 -0.09 0.00 0.00 0.02 0.00 0.00 54.97 55.21 1mut s GLU 41 Cb 0.04 0.30 0.00 0.00 0.10 0.00 0.00 34.13 34.56 1mut s GLU 41 CO -0.14 -0.18 0.00 0.00 0.02 0.00 0.00 175.26 174.96 1mut n MET 42 N 1.42 0.00 0.00 1.61 0.00 -1.26 -4.96 117.12 113.93 1mut n MET 42 Ca -0.21 0.00 0.00 0.00 0.00 0.00 0.00 57.70 57.49 1mut n MET 42 Cb 0.56 0.00 0.00 0.00 0.00 0.00 0.00 33.22 33.78 1mut n MET 42 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 1mut n GLY 43 N 0.00 0.31 0.00 3.17 0.00 -1.26 -5.15 105.19 102.26 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 0.00 1.56 -3.46 1.61 1.02 -1.26 -5.06 120.64 115.04 1mut n GLU 44 Ca 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.01 1mut n GLU 44 Cb 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 31.38 1mut n GLU 44 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 1mut n THR 45 N 0.00 0.00 0.77 2.62 -1.04 -1.26 -4.89 114.28 110.48 1mut n THR 45 Ca 0.00 -1.56 0.07 0.00 -2.04 0.00 0.00 64.05 60.52 1mut n THR 45 Cb 0.00 0.82 0.39 0.00 -1.82 0.00 0.00 70.33 69.72 1mut n THR 45 CO 0.00 0.00 0.00 -0.81 -0.64 0.00 0.00 175.07 173.62 1mut n PRO 46 N -0.43 0.31 -0.08 -2.82 -0.05 -1.26 -0.86 135.00 129.81 1mut n PRO 46 Ca 0.04 0.09 -0.15 0.00 -0.05 0.00 0.00 63.50 63.43 1mut n PRO 46 Cb 0.42 -1.50 -0.06 0.00 -0.05 0.00 0.00 33.50 32.30 1mut n PRO 46 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 175.50 175.84 1mut n GLU 47 N -1.16 0.37 0.01 0.54 4.71 -1.26 -4.50 120.64 119.35 1mut n GLU 47 Ca 0.08 0.12 -0.09 0.00 -0.01 0.00 0.00 57.16 57.27 1mut n GLU 47 Cb 0.08 -1.19 -0.07 0.00 -1.01 0.00 0.00 31.44 29.26 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 -0.33 -0.14 -0.90 3.49 4.15 -1.93 -1.74 115.11 117.71 1mut h GLN 48 Ca -0.39 0.01 0.14 0.00 0.77 0.00 0.00 58.65 59.18 1mut h GLN 48 Cb 1.44 0.03 -0.14 0.00 0.21 0.00 0.00 27.48 29.02 1mut h GLN 48 CO -0.16 0.31 -0.36 0.00 -1.93 0.00 0.00 178.83 176.69 1mut n ALA 49 N -2.62 -0.12 0.09 3.38 0.00 -0.04 0.13 120.51 121.32 1mut n ALA 49 Ca -0.07 0.89 -0.07 0.00 0.00 0.00 0.00 53.44 54.20 1mut n ALA 49 Cb 0.25 -0.39 0.01 0.00 0.00 0.00 0.00 19.45 19.32 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 1.53 -0.59 0.00 3.04 -1.75 -2.88 116.25 115.61 1mut h VAL 50 Ca 0.31 -2.69 0.08 0.00 -1.01 0.00 0.00 66.70 63.39 1mut h VAL 50 Cb 0.53 2.48 -0.10 0.00 -2.01 0.00 0.00 31.29 32.19 1mut h VAL 50 CO -0.89 0.78 -0.49 1.62 -1.01 0.00 0.00 177.57 177.57 1mut h VAL 51 N 0.06 0.04 0.00 1.51 3.04 0.20 0.92 116.25 122.03 1mut h VAL 51 Ca -0.03 0.00 -0.07 0.00 -1.01 0.00 0.00 66.70 65.59 1mut h VAL 51 Cb 1.47 0.04 -0.01 0.00 -2.01 0.00 0.00 31.29 30.79 1mut h VAL 51 CO 0.12 0.00 -0.35 -0.09 -1.01 0.00 0.00 177.57 176.24 1mut h ARG 52 N -0.25 0.00 0.00 4.17 2.43 -1.40 -1.66 114.38 117.67 1mut h ARG 52 Ca 0.15 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.32 1mut h ARG 52 Cb 0.56 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.11 1mut h ARG 52 CO -0.70 0.35 0.17 0.93 -1.51 0.00 0.00 179.97 179.21 1mut h GLU 53 N 0.00 0.00 -0.32 0.20 5.08 0.11 0.16 114.58 119.80 1mut h GLU 53 Ca -0.00 0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.25 1mut h GLU 53 Cb 0.67 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.91 1mut h GLU 53 CO 0.05 0.00 -0.21 -0.07 -1.00 0.00 0.00 179.01 177.77 1mut h LEU 54 N 0.00 0.75 0.20 1.33 3.38 -0.33 -3.17 115.31 117.46 1mut h LEU 54 Ca 0.00 -0.43 -0.29 0.00 0.09 0.00 0.00 57.88 57.25 1mut h LEU 54 Cb 0.33 -0.21 0.03 0.00 0.09 0.00 0.00 40.66 40.90 1mut h LEU 54 CO 0.00 1.02 -1.30 1.56 0.09 0.00 0.00 178.44 179.81 1mut h GLN 55 N 0.48 0.42 -1.75 1.13 4.20 -0.90 -0.34 115.11 118.36 1mut h GLN 55 Ca 0.07 -0.72 -0.03 0.00 0.06 0.00 0.00 58.65 58.02 1mut h GLN 55 Cb 0.76 0.27 -0.01 0.00 0.30 0.00 0.00 27.48 28.80 1mut h GLN 55 CO 0.06 1.35 0.04 -0.85 -0.67 0.00 0.00 178.83 178.75 1mut n GLU 56 N -3.85 1.08 0.11 1.46 0.28 -0.40 -3.90 120.64 115.40 1mut n GLU 56 Ca -0.18 -0.15 0.00 0.00 -0.16 0.00 0.00 57.16 56.67 1mut n GLU 56 Cb 0.99 -1.06 0.00 0.00 1.43 0.00 0.00 31.44 32.80 1mut n GLU 56 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1mut n GLU 57 N 1.18 0.00 0.00 3.44 -0.58 -1.20 -4.94 120.64 118.54 1mut n GLU 57 Ca 0.03 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.77 1mut n GLU 57 Cb 0.52 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.39 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 -3.08 0.00 -1.17 2.62 0.24 -1.22 -4.85 118.33 110.87 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 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.37 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 0.50 0.91 3.97 7.63 0.00 -0.14 -4.81 105.19 113.24 1mut n GLY 59 Ca 0.00 -0.40 -0.21 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.77 3.98 -0.77 -0.61 -4.36 -1.25 -4.82 121.20 110.60 1mut s ILE 60 Ca 0.00 -0.68 -0.01 0.00 -0.26 0.00 0.00 60.65 59.70 1mut s ILE 60 Cb 0.00 -3.44 0.19 0.00 1.25 0.00 0.00 42.46 40.46 1mut s ILE 60 CO 0.00 -0.26 0.62 -0.89 0.24 0.00 0.00 174.94 174.65 1mut s THR 61 N -2.43 3.93 -0.03 8.37 2.01 -0.44 -4.78 115.64 122.27 1mut s THR 61 Ca 0.47 -3.60 -0.30 0.00 0.31 0.00 0.00 61.69 58.57 1mut s THR 61 Cb -0.10 -3.50 -0.08 0.00 0.01 0.00 0.00 72.50 68.83 1mut s THR 61 CO 0.35 -1.00 2.03 -0.81 -0.69 0.00 0.00 174.62 174.51 1mut n PRO 62 N 2.69 2.60 0.10 4.92 -0.04 -1.26 -1.45 135.00 142.56 1mut n PRO 62 Ca 0.16 0.91 -0.03 0.00 -0.04 0.00 0.00 63.50 64.50 1mut n PRO 62 Cb 0.37 -3.03 -0.04 0.00 -0.04 0.00 0.00 33.50 30.75 1mut n PRO 62 CO 0.00 0.00 0.00 1.96 -0.04 0.00 0.00 175.50 177.42 1mut h GLN 63 N 11.57 0.00 -0.76 0.54 4.20 -1.79 -3.46 115.11 125.40 1mut h GLN 63 Ca -0.48 0.00 0.19 0.00 0.06 0.00 0.00 58.65 58.43 1mut h GLN 63 Cb 1.24 0.00 -0.23 0.00 0.30 0.00 0.00 27.48 28.79 1mut h GLN 63 CO 0.95 0.78 0.21 -1.58 -0.67 0.00 0.00 178.83 178.52 1mut s HIS 64 N -2.86 -0.63 0.32 2.96 2.46 -1.25 -4.98 115.29 111.32 1mut s HIS 64 Ca 0.02 0.96 0.03 0.00 0.47 0.00 0.00 55.06 56.55 1mut s HIS 64 Cb 0.09 0.33 -0.06 0.00 -0.13 0.00 0.00 32.58 32.82 1mut s HIS 64 CO 0.79 -0.32 0.08 -0.59 -2.47 0.00 0.00 174.74 172.22 1mut s PHE 65 N 2.55 1.85 0.11 3.88 -0.12 -1.26 -0.50 117.98 124.49 1mut s PHE 65 Ca -0.01 -1.05 -0.25 0.00 -0.05 0.00 0.00 56.93 55.57 1mut s PHE 65 Cb -0.07 -1.19 0.08 0.00 -0.63 0.00 0.00 43.02 41.21 1mut s PHE 65 CO -0.16 -0.11 0.74 0.45 -0.05 0.00 0.00 175.22 176.10 1mut s SER 66 N -3.47 -0.44 -0.35 1.98 0.15 -0.87 -4.87 113.70 105.83 1mut s SER 66 Ca 0.35 -0.07 -0.07 0.00 0.70 0.00 0.00 55.95 56.86 1mut s SER 66 Cb 0.08 0.52 0.05 0.00 -1.71 0.00 0.00 66.02 64.95 1mut s SER 66 CO 0.15 -0.86 0.13 -0.22 1.20 0.00 0.00 173.24 173.64 1mut s LEU 67 N -2.67 4.48 -0.02 3.45 2.96 -1.26 -1.36 118.68 124.26 1mut s LEU 67 Ca 0.04 -1.23 -0.22 0.00 -0.22 0.00 0.00 54.13 52.50 1mut s LEU 67 Cb -0.01 -1.88 -0.14 0.00 0.50 0.00 0.00 46.19 44.65 1mut s LEU 67 CO -0.09 -0.37 0.97 2.19 -1.32 0.00 0.00 176.35 177.73 1mut h PHE 68 N 8.24 -0.44 -1.39 5.38 -0.00 -1.85 -3.48 116.94 123.41 1mut h PHE 68 Ca -0.23 -0.01 0.12 0.00 -0.00 0.00 0.00 57.97 57.86 1mut h PHE 68 Cb 1.08 0.14 -0.27 0.00 -0.00 0.00 0.00 35.95 36.91 1mut h PHE 68 CO 0.59 -0.11 0.65 -2.00 -0.00 0.00 0.00 178.31 177.45 1mut s GLU 69 N -4.00 0.37 0.23 6.09 2.56 -1.26 -5.12 118.70 117.57 1mut s GLU 69 Ca -0.12 0.25 0.09 0.00 0.00 0.00 0.00 54.97 55.19 1mut s GLU 69 Cb 0.01 0.18 -0.04 0.00 2.00 0.00 0.00 34.13 36.28 1mut s GLU 69 CO 0.43 -0.08 0.02 -1.59 -0.56 0.00 0.00 175.26 173.48 1mut s LYS 70 N -0.42 2.39 0.00 4.30 -2.85 -1.26 -4.54 119.74 117.35 1mut s LYS 70 Ca 0.03 -1.27 0.00 0.00 -1.00 0.00 0.00 55.97 53.73 1mut s LYS 70 Cb -0.03 -2.27 0.00 0.00 -2.06 0.00 0.00 37.83 33.47 1mut s LYS 70 CO -0.06 0.40 0.00 1.47 0.10 0.00 0.00 175.35 177.26 1mut n LEU 71 N -0.65 0.00 -3.73 2.77 -0.00 -1.07 -4.92 117.00 109.40 1mut n LEU 71 Ca -0.08 0.00 -0.12 0.00 -0.00 0.00 0.00 56.01 55.81 1mut n LEU 71 Cb 0.57 0.00 -0.11 0.00 -0.00 0.00 0.00 43.42 43.88 1mut n LEU 71 CO 0.40 -0.09 -0.02 -1.83 -0.00 0.00 0.00 177.39 175.85 1mut s GLU 72 N -0.18 0.33 -0.31 1.47 -1.05 -1.26 -2.63 118.70 115.08 1mut s GLU 72 Ca 0.00 0.58 -0.15 0.00 -0.15 0.00 0.00 54.97 55.25 1mut s GLU 72 Cb 0.00 0.03 -0.03 0.00 -0.44 0.00 0.00 34.13 33.69 1mut s GLU 72 CO 0.00 -0.12 0.37 -0.47 0.95 0.00 0.00 175.26 176.00 1mut s TYR 73 N 0.87 3.22 -0.44 4.83 6.14 -1.10 -4.93 117.35 125.96 1mut s TYR 73 Ca -0.06 0.21 -0.05 0.00 0.64 0.00 0.00 57.07 57.81 1mut s TYR 73 Cb -0.07 -2.63 0.11 0.00 0.42 0.00 0.00 41.96 39.80 1mut s TYR 73 CO -0.06 -0.33 0.26 -2.00 0.64 0.00 0.00 175.55 174.05 1mut s GLU 74 N 2.07 2.18 0.82 4.97 2.12 -1.26 -1.20 118.70 128.39 1mut s GLU 74 Ca 0.14 -1.82 -0.12 0.00 0.36 0.00 0.00 54.97 53.52 1mut s GLU 74 Cb -0.16 -3.71 0.09 0.00 0.26 0.00 0.00 34.13 30.61 1mut s GLU 74 CO 0.11 -1.12 1.18 -0.06 -0.54 0.00 0.00 175.26 174.83 1mut s PHE 75 N 1.19 2.88 -1.76 5.30 0.08 -0.01 -4.89 117.98 120.76 1mut s PHE 75 Ca 0.08 0.75 0.04 0.00 0.12 0.00 0.00 56.93 57.92 1mut s PHE 75 Cb -0.24 -3.50 0.25 0.00 -0.57 0.00 0.00 43.02 38.96 1mut s PHE 75 CO -0.03 -1.86 0.84 -0.35 -0.10 0.00 0.00 175.22 173.72 1mut n PRO 76 N -3.37 0.11 0.00 0.24 -0.04 -1.26 -3.27 135.00 127.41 1mut n PRO 76 Ca 0.08 0.10 0.00 0.00 -0.04 0.00 0.00 63.50 63.64 1mut n PRO 76 Cb 0.61 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.57 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 -1.12 0.00 -4.39 3.54 -0.08 -1.26 -5.08 116.55 108.16 1mut n ASP 77 Ca 0.03 0.00 -0.20 0.00 -1.51 0.00 0.00 54.79 53.11 1mut n ASP 77 Cb 0.02 0.00 -0.10 0.00 2.34 0.00 0.00 41.12 43.38 1mut n ASP 77 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1mut s ARG 78 N -0.06 1.45 -0.57 -0.67 1.70 -1.20 -2.40 118.95 117.19 1mut s ARG 78 Ca 0.00 -1.70 0.06 0.00 -0.47 0.00 0.00 55.73 53.62 1mut s ARG 78 Cb 0.00 -1.08 0.22 0.00 -0.57 0.00 0.00 34.95 33.52 1mut s ARG 78 CO 0.00 0.07 0.57 0.72 -1.08 0.00 0.00 175.30 175.58 1mut n HIS 79 N -0.49 1.99 -1.38 5.89 8.25 -1.15 -0.83 115.22 127.49 1mut n HIS 79 Ca -0.06 -3.94 -0.15 0.00 -0.26 0.00 0.00 57.72 53.31 1mut n HIS 79 Cb 0.62 -0.40 0.10 0.00 1.12 0.00 0.00 29.99 31.43 1mut n HIS 79 CO 0.00 0.00 0.00 0.44 0.64 0.00 0.00 176.34 177.42 1mut n ILE 80 N 1.57 0.00 -3.72 1.59 -6.64 -0.34 -4.29 119.36 107.52 1mut n ILE 80 Ca 0.25 -0.46 -0.12 0.00 -1.77 0.00 0.00 62.75 60.65 1mut n ILE 80 Cb 0.43 -1.69 -0.07 0.00 -1.44 0.00 0.00 39.64 36.87 1mut n ILE 80 CO 0.00 0.00 0.00 -0.89 -1.77 0.00 0.00 176.55 173.89 1mut s THR 81 N -2.39 0.07 0.02 7.28 2.01 -1.04 -2.69 115.64 118.89 1mut s THR 81 Ca 0.37 -0.56 0.05 0.00 0.31 0.00 0.00 61.69 61.86 1mut s THR 81 Cb -0.01 -0.87 -0.02 0.00 0.01 0.00 0.00 72.50 71.61 1mut s THR 81 CO 0.26 -0.31 -0.14 -0.22 -0.69 0.00 0.00 174.62 173.52 1mut s LEU 82 N -1.86 2.11 -0.05 4.42 2.96 -1.08 -1.88 118.68 123.30 1mut s LEU 82 Ca -0.07 -0.37 0.01 0.00 -0.22 0.00 0.00 54.13 53.48 1mut s LEU 82 Cb -0.02 -0.68 0.02 0.00 0.50 0.00 0.00 46.19 46.01 1mut s LEU 82 CO -0.01 0.10 -0.06 0.26 -1.32 0.00 0.00 176.35 175.32 1mut s TRP 83 N -0.61 0.91 -0.33 5.38 0.52 -1.26 -2.61 118.94 120.94 1mut s TRP 83 Ca 0.04 -0.29 0.03 0.00 0.02 0.00 0.00 56.10 55.90 1mut s TRP 83 Cb -0.07 -0.77 0.10 0.00 -1.15 0.00 0.00 33.47 31.58 1mut s TRP 83 CO 0.00 -0.23 0.04 -0.06 0.02 0.00 0.00 176.95 176.73 1mut s PHE 84 N 0.94 3.40 -1.20 -1.98 0.40 -1.26 -3.34 117.98 114.93 1mut s PHE 84 Ca -0.11 -2.74 -0.20 0.00 -0.60 0.00 0.00 56.93 53.29 1mut s PHE 84 Cb -0.14 -2.64 0.06 0.00 0.51 0.00 0.00 43.02 40.81 1mut s PHE 84 CO 0.00 -0.93 1.64 1.67 0.70 0.00 0.00 175.22 178.31 1mut s TRP 85 N 1.03 2.69 -0.26 0.36 1.48 -1.25 -4.36 118.94 118.62 1mut s TRP 85 Ca 0.09 -1.34 -0.35 0.00 -1.06 0.00 0.00 56.10 53.44 1mut s TRP 85 Cb -0.19 -4.73 -0.11 0.00 -1.16 0.00 0.00 33.47 27.28 1mut s TRP 85 CO -0.10 -1.85 2.05 -0.11 -4.06 0.00 0.00 176.95 172.88 1mut n LEU 86 N 8.63 2.61 0.00 -4.66 7.94 -0.46 -4.35 117.00 126.71 1mut n LEU 86 Ca 0.43 0.63 0.00 0.00 -1.11 0.00 0.00 56.01 55.97 1mut n LEU 86 Cb 0.48 -1.30 0.00 0.00 0.53 0.00 0.00 43.42 43.13 1mut n LEU 86 CO 0.73 -0.51 0.00 1.33 -1.11 0.00 0.00 177.39 177.83 1mut n VAL 87 N 6.36 0.00 0.00 1.96 0.24 -1.21 -2.04 118.33 123.63 1mut n VAL 87 Ca 0.33 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.63 1mut n VAL 87 Cb 0.25 -1.74 0.00 0.00 -1.47 0.00 0.00 33.84 30.88 1mut n VAL 87 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1mut n GLU 88 N -0.38 0.40 -3.83 7.34 1.02 0.34 -4.16 120.64 121.37 1mut n GLU 88 Ca 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 57.16 57.07 1mut n GLU 88 Cb 0.00 -0.56 0.01 0.00 -0.02 0.00 0.00 31.44 30.87 1mut n GLU 88 CO 0.00 0.00 0.00 -0.98 1.18 0.00 0.00 177.13 177.33 1mut s ARG 89 N -1.12 1.87 0.00 3.49 3.03 -1.05 -3.85 118.95 121.31 1mut s ARG 89 Ca 0.00 -1.15 0.00 0.00 2.03 0.00 0.00 55.73 56.61 1mut s ARG 89 Cb 0.00 0.56 0.00 0.00 -1.03 0.00 0.00 34.95 34.48 1mut s ARG 89 CO 0.00 -0.87 0.00 -2.67 -1.13 0.00 0.00 175.30 170.63 1mut n TRP 90 N -0.53 -0.02 -3.49 5.89 2.14 -1.26 -2.65 117.44 117.52 1mut n TRP 90 Ca -0.06 0.00 -0.27 0.00 2.07 0.00 0.00 57.50 59.24 1mut n TRP 90 Cb 0.60 0.00 -0.13 0.00 -0.81 0.00 0.00 31.31 30.97 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 -1.47 0.34 0.00 -2.67 2.12 -0.53 -4.71 118.70 111.78 1mut s GLU 91 Ca 0.00 -0.74 0.00 0.00 0.36 0.00 0.00 54.97 54.59 1mut s GLU 91 Cb 0.00 -1.12 0.00 0.00 0.26 0.00 0.00 34.13 33.27 1mut s GLU 91 CO 0.00 -1.09 0.00 0.41 -0.54 0.00 0.00 175.26 174.04 1mut n GLY 92 N 4.84 0.51 3.36 -1.50 0.00 -1.26 -1.33 105.19 109.80 1mut n GLY 92 Ca 0.01 -1.48 -0.39 0.00 0.00 0.00 0.00 46.02 44.16 1mut n GLY 92 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1mut s GLU 93 N -2.00 2.95 0.19 1.61 2.12 -1.26 -5.02 118.70 117.29 1mut s GLU 93 Ca 0.00 -0.98 -0.33 0.00 0.36 0.00 0.00 54.97 54.03 1mut s GLU 93 Cb 0.00 -3.55 -0.13 0.00 0.26 0.00 0.00 34.13 30.71 1mut s GLU 93 CO 0.00 -0.57 1.60 -0.35 -0.54 0.00 0.00 175.26 175.40 1mut n PRO 94 N 4.92 2.35 -1.21 4.30 -0.04 -1.26 -4.64 135.00 139.42 1mut n PRO 94 Ca -0.13 0.85 0.00 0.00 -0.04 0.00 0.00 63.50 64.18 1mut n PRO 94 Cb 0.47 -2.63 0.00 0.00 -0.04 0.00 0.00 33.50 31.30 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 3.36 -1.75 0.00 0.54 4.27 -1.26 -4.81 117.44 117.80 1mut n TRP 95 Ca 0.16 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.77 1mut n TRP 95 Cb 0.31 0.00 0.00 0.00 -1.36 0.00 0.00 31.31 30.26 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 0.00 0.00 -1.67 0.00 -1.26 -4.70 105.19 102.56 1mut n GLY 96 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 0.00 -1.10 1.61 4.81 -1.26 -3.69 118.16 118.53 1mut n LYS 97 Ca 0.00 0.00 0.04 0.00 -0.87 0.00 0.00 58.31 57.48 1mut n LYS 97 Cb 0.00 0.00 0.06 0.00 0.02 0.00 0.00 35.03 35.11 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 0.00 0.40 -0.27 1.64 2.13 -1.26 -4.21 120.64 119.06 1mut n GLU 98 Ca 0.00 -2.16 0.00 0.00 0.66 0.00 0.00 57.16 55.66 1mut n GLU 98 Cb 0.00 -0.48 0.00 0.00 0.27 0.00 0.00 31.44 31.23 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 -0.01 1.10 3.93 8.31 0.00 -1.26 -5.09 105.19 112.17 1mut n GLY 99 Ca 0.08 -0.22 -0.20 0.00 0.00 0.00 0.00 46.02 45.69 1mut n GLY 99 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1mut s GLN 100 N -0.77 2.84 0.12 1.61 -0.21 -1.26 -5.06 119.66 116.94 1mut s GLN 100 Ca 0.00 -1.23 -0.31 0.00 0.02 0.00 0.00 55.36 53.83 1mut s GLN 100 Cb 0.00 -2.62 -0.09 0.00 1.00 0.00 0.00 33.01 31.29 1mut s GLN 100 CO 0.00 -0.03 1.58 -1.25 -2.12 0.00 0.00 175.29 173.47 1mut s PRO 101 N -4.14 4.22 0.49 2.91 0.04 -1.26 -4.82 135.00 132.43 1mut s PRO 101 Ca 0.46 2.32 0.08 0.00 0.04 0.00 0.00 61.00 63.90 1mut s PRO 101 Cb -0.07 -3.32 0.03 0.00 0.04 0.00 0.00 34.50 31.17 1mut s PRO 101 CO 0.29 -0.64 0.54 0.20 0.04 0.00 0.00 177.00 177.44 1mut s GLY 102 N 1.60 2.03 0.13 0.56 0.00 -1.25 -1.89 107.32 108.49 1mut s GLY 102 Ca 0.71 -1.79 0.07 0.00 0.00 0.00 0.00 44.72 43.71 1mut s GLY 102 CO 0.31 -1.70 -0.08 -0.54 0.00 0.00 0.00 173.10 171.09 1mut s GLU 103 N -4.36 2.16 -0.49 2.90 0.41 0.71 -4.78 118.70 115.25 1mut s GLU 103 Ca 0.51 -1.09 -0.13 0.00 -0.41 0.00 0.00 54.97 53.85 1mut s GLU 103 Cb -0.05 -2.28 0.11 0.00 -1.78 0.00 0.00 34.13 30.13 1mut s GLU 103 CO 0.31 0.48 0.41 -1.58 -0.49 0.00 0.00 175.26 174.39 1mut s TRP 104 N -1.39 3.32 0.00 1.61 0.51 -1.26 -0.74 118.94 120.99 1mut s TRP 104 Ca 0.23 -1.49 0.00 0.00 -2.12 0.00 0.00 56.10 52.72 1mut s TRP 104 Cb -0.10 -3.53 0.00 0.00 -0.81 0.00 0.00 33.47 29.03 1mut s TRP 104 CO 0.15 -0.97 0.00 0.00 -0.51 0.00 0.00 176.95 175.62 1mut n MET 105 N 5.08 1.67 -4.21 4.98 0.00 -0.98 -4.85 117.12 118.81 1mut n MET 105 Ca -0.11 0.00 -0.29 0.00 0.00 0.00 0.00 57.70 57.30 1mut n MET 105 Cb 0.41 0.00 -0.09 0.00 0.00 0.00 0.00 33.22 33.54 1mut n MET 105 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 175.97 176.42 1mut s SER 106 N -0.98 4.58 0.52 3.17 0.15 -1.26 -2.38 113.70 117.49 1mut s SER 106 Ca 0.00 -0.38 0.22 0.00 0.70 0.00 0.00 55.95 56.49 1mut s SER 106 Cb 0.00 -0.93 1.40 0.00 -1.71 0.00 0.00 66.02 64.78 1mut s SER 106 CO 0.00 0.14 2.12 0.25 1.20 0.00 0.00 173.24 176.96 1mut h LEU 107 N 3.23 0.00 -9.01 3.45 6.46 -1.84 -3.05 115.31 114.55 1mut h LEU 107 Ca -0.48 0.00 -0.57 0.00 -0.12 0.00 0.00 57.88 56.71 1mut h LEU 107 Cb 1.18 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 41.10 1mut h LEU 107 CO 0.55 0.07 1.29 -0.69 -0.62 0.00 0.00 178.44 179.04 1mut s VAL 108 N -4.65 3.35 -1.73 1.05 1.01 -1.26 -2.68 120.40 115.48 1mut s VAL 108 Ca -0.04 0.38 -0.19 0.00 0.00 0.00 0.00 61.98 62.13 1mut s VAL 108 Cb 0.15 -3.40 0.17 0.00 0.00 0.00 0.00 36.38 33.30 1mut s VAL 108 CO 0.62 -0.21 0.72 0.61 0.00 0.00 0.00 175.10 176.84 1mut n GLY 109 N 5.19 -0.42 0.31 4.51 0.00 -1.26 -4.76 105.19 108.75 1mut n GLY 109 Ca 0.23 0.12 0.07 0.00 0.00 0.00 0.00 46.02 46.45 1mut n GLY 109 CO 0.00 0.00 0.00 0.17 0.00 0.00 0.00 173.32 173.49 1mut h LEU 110 N -1.38 0.49 0.00 0.99 8.10 -1.39 -3.45 115.31 118.68 1mut h LEU 110 Ca -0.60 0.10 0.00 0.00 0.11 0.00 0.00 57.88 57.49 1mut h LEU 110 Cb 1.38 0.02 0.00 0.00 -0.44 0.00 0.00 40.66 41.63 1mut h LEU 110 CO 0.80 0.20 0.00 -0.46 -4.11 0.00 0.00 178.44 174.87 1mut n ASN 111 N -4.89 0.97 0.00 0.17 2.04 -1.26 -4.66 115.26 107.63 1mut n ASN 111 Ca 0.17 -0.57 0.00 0.00 -0.44 0.00 0.00 54.58 53.74 1mut n ASN 111 Cb 0.45 0.00 0.00 0.00 -2.53 0.00 0.00 39.78 37.70 1mut n ASN 111 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 1mut n ALA 112 N -3.00 0.00 0.00 -2.53 0.00 -1.26 -4.55 120.51 109.16 1mut n ALA 112 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1mut n ALA 112 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1mut n ALA 112 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1mut n ASP 113 N 0.32 4.14 -0.81 0.00 -0.08 -1.26 -4.65 116.55 114.20 1mut n ASP 113 Ca 0.00 0.00 0.12 0.00 -1.51 0.00 0.00 54.79 53.40 1mut n ASP 113 Cb 0.00 0.11 0.26 0.00 2.34 0.00 0.00 41.12 43.83 1mut n ASP 113 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1mut n ASP 114 N -2.36 2.51 -4.94 1.67 -0.08 -1.26 -4.88 116.55 107.21 1mut n ASP 114 Ca 0.00 -1.83 -0.24 0.00 -1.51 0.00 0.00 54.79 51.21 1mut n ASP 114 Cb 0.49 -0.04 0.02 0.00 2.34 0.00 0.00 41.12 43.93 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 -1.93 3.23 0.38 -0.67 0.40 -1.26 -0.11 117.98 118.01 1mut s PHE 115 Ca 0.32 0.33 -0.27 0.00 -0.60 0.00 0.00 56.93 56.72 1mut s PHE 115 Cb 0.20 -2.43 -0.09 0.00 0.51 0.00 0.00 43.02 41.22 1mut s PHE 115 CO 0.31 -0.48 1.26 -1.25 0.70 0.00 0.00 175.22 175.76 1mut s PRO 116 N -4.67 4.12 -0.64 0.24 0.04 -1.26 -4.43 135.00 128.40 1mut s PRO 116 Ca 0.50 2.07 -0.26 0.00 0.04 0.00 0.00 61.00 63.35 1mut s PRO 116 Cb -0.10 -2.84 -0.06 0.00 0.04 0.00 0.00 34.50 31.54 1mut s PRO 116 CO 0.40 -0.33 2.17 -1.25 0.04 0.00 0.00 177.00 178.03 1mut s PRO 117 N -2.10 2.23 0.00 0.56 0.04 -1.26 -3.02 135.00 131.45 1mut s PRO 117 Ca 0.54 0.75 0.00 0.00 0.04 0.00 0.00 61.00 62.33 1mut s PRO 117 Cb -0.36 -4.63 0.00 0.00 0.04 0.00 0.00 34.50 29.55 1mut s PRO 117 CO 0.47 -3.34 0.00 0.00 0.04 0.00 0.00 177.00 174.17 1mut n ALA 118 N 15.17 0.00 -0.95 8.56 0.00 -1.26 -4.98 120.51 137.05 1mut n ALA 118 Ca 0.34 0.00 -0.21 0.00 0.00 0.00 0.00 53.44 53.57 1mut n ALA 118 Cb 0.51 0.00 0.16 0.00 0.00 0.00 0.00 19.45 20.12 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 3.68 0.04 0.00 3.02 -1.17 -4.52 115.26 116.31 1mut n ASN 119 Ca 0.00 -3.40 -0.04 0.00 -0.03 0.00 0.00 54.58 51.11 1mut n ASN 119 Cb 0.00 -0.80 0.17 0.00 -0.61 0.00 0.00 39.78 38.55 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 0.91 0.41 -0.78 3.52 5.08 -1.94 -0.07 114.58 121.72 1mut h GLU 120 Ca 0.55 -0.19 0.04 0.00 -1.00 0.00 0.00 59.36 58.76 1mut h GLU 120 Cb 2.64 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 31.83 1mut h GLU 120 CO 0.97 0.73 0.51 -1.35 -1.00 0.00 0.00 179.01 178.87 1mut h PRO 121 N 0.35 0.91 0.00 2.33 0.11 -2.00 -0.25 132.00 133.46 1mut h PRO 121 Ca 0.04 -0.05 -0.41 0.00 0.11 0.00 0.00 66.00 65.68 1mut h PRO 121 Cb 0.82 -0.21 -0.06 0.00 0.11 0.00 0.00 31.00 31.66 1mut h PRO 121 CO 0.07 0.60 -2.40 0.28 -0.21 0.00 0.00 178.00 176.34 1mut n VAL 122 N -4.46 1.39 -0.34 3.15 0.31 -1.21 -4.28 118.33 112.89 1mut n VAL 122 Ca 0.10 -0.39 0.34 0.00 -0.01 0.00 0.00 64.34 64.38 1mut n VAL 122 Cb 0.13 -1.74 0.72 0.00 -0.91 0.00 0.00 33.84 32.04 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 -0.71 0.40 -0.36 2.52 1.08 -1.06 0.27 117.51 119.64 1mut h ILE 123 Ca -0.62 -0.02 0.07 0.00 -0.39 0.00 0.00 64.86 63.90 1mut h ILE 123 Cb 1.62 0.34 -0.07 0.00 -3.07 0.00 0.00 36.82 35.64 1mut h ILE 123 CO -0.32 0.01 -0.08 0.00 -0.69 0.00 0.00 178.15 177.07 1mut h ALA 124 N 1.43 0.25 -0.56 1.87 0.00 -1.21 -0.82 119.26 120.22 1mut h ALA 124 Ca 0.59 0.14 -0.08 0.00 0.00 0.00 0.00 54.91 55.56 1mut h ALA 124 Cb 2.22 0.26 -0.02 0.00 0.00 0.00 0.00 17.79 20.25 1mut h ALA 124 CO -0.06 -0.45 0.04 -0.22 0.00 0.00 0.00 179.25 178.56 1mut h LYS 125 N 0.01 0.96 0.00 0.00 3.64 -0.71 -1.74 116.57 118.74 1mut h LYS 125 Ca 0.18 -0.28 0.00 0.00 -1.27 0.00 0.00 60.65 59.27 1mut h LYS 125 Cb 0.26 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 31.99 1mut h LYS 125 CO -0.36 0.94 0.10 1.28 -2.27 0.00 0.00 179.45 179.14 1mut n LEU 126 N -4.29 0.38 -0.11 5.20 4.77 -0.40 -1.44 117.00 121.10 1mut n LEU 126 Ca 0.02 0.63 -0.09 0.00 -0.03 0.00 0.00 56.01 56.55 1mut n LEU 126 Cb 0.30 -0.65 -0.01 0.00 -2.33 0.00 0.00 43.42 40.73 1mut n LEU 126 CO 0.42 -0.76 0.96 0.11 -1.33 0.00 0.00 177.39 176.80 1mut h LYS 127 N 0.00 0.50 -0.41 3.23 1.57 -0.39 -1.34 116.57 119.73 1mut h LYS 127 Ca 0.00 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1mut h LYS 127 Cb 0.20 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.41 1mut h LYS 127 CO 0.00 0.42 0.00 0.54 -0.57 0.00 0.00 179.45 179.84 1mut n ARG 128 N -4.76 1.91 0.00 3.15 1.74 -0.52 -4.20 116.66 113.97 1mut n ARG 128 Ca -0.01 -1.17 0.00 0.00 -0.77 0.00 0.00 57.85 55.90 1mut n ARG 128 Cb 0.08 -1.35 0.00 0.00 -1.02 0.00 0.00 32.46 30.17 1mut n ARG 128 CO 0.00 0.00 0.00 -0.11 -1.52 0.00 0.00 177.63 176.00