#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 0.46 -3.52 2.12 4.81 -1.26 -4.90 118.16 115.87 1mut n LYS 2 Ca 0.00 -1.59 -0.41 0.00 -0.87 0.00 0.00 58.31 55.44 1mut n LYS 2 Cb 0.00 1.09 -0.05 0.00 0.02 0.00 0.00 35.03 36.10 1mut n LYS 2 CO 0.00 0.00 0.00 0.15 1.17 0.00 0.00 177.40 178.72 1mut s LYS 3 N -2.68 3.39 -0.10 1.64 1.02 -1.26 -1.76 119.74 120.00 1mut s LYS 3 Ca 0.14 -2.90 -0.26 0.00 0.02 0.00 0.00 55.97 52.98 1mut s LYS 3 Cb 0.01 -4.15 -0.02 0.00 -0.52 0.00 0.00 37.83 33.14 1mut s LYS 3 CO 0.10 -1.24 0.83 -1.17 -0.92 0.00 0.00 175.35 172.95 1mut s LEU 4 N -0.67 4.26 0.26 3.17 2.96 -0.96 -4.93 118.68 122.78 1mut s LEU 4 Ca 0.23 1.30 0.11 0.00 -0.22 0.00 0.00 54.13 55.56 1mut s LEU 4 Cb -0.12 -3.28 -0.05 0.00 0.50 0.00 0.00 46.19 43.25 1mut s LEU 4 CO -0.08 -0.29 -0.15 -1.10 -1.32 0.00 0.00 176.35 173.41 1mut s GLN 5 N 1.48 1.83 0.15 1.98 -0.21 -1.26 -1.16 119.66 122.48 1mut s GLN 5 Ca 0.41 -1.64 0.02 0.00 0.02 0.00 0.00 55.36 54.17 1mut s GLN 5 Cb -0.18 -1.89 -0.01 0.00 1.00 0.00 0.00 33.01 31.94 1mut s GLN 5 CO 0.18 0.35 0.08 1.51 -2.12 0.00 0.00 175.29 175.29 1mut n ILE 6 N -0.58 0.00 -3.61 1.08 3.06 -0.97 -3.23 119.36 115.10 1mut n ILE 6 Ca -0.06 -0.98 -0.28 0.00 -2.50 0.00 0.00 62.75 58.92 1mut n ILE 6 Cb 0.59 0.41 -0.16 0.00 0.54 0.00 0.00 39.64 41.02 1mut n ILE 6 CO 0.00 0.00 0.00 0.00 -2.50 0.00 0.00 176.55 174.05 1mut s ALA 7 N -2.49 0.71 -0.05 1.51 0.00 -1.26 -2.99 121.76 117.18 1mut s ALA 7 Ca 0.12 -0.82 0.03 0.00 0.00 0.00 0.00 51.96 51.28 1mut s ALA 7 Cb 0.01 -1.26 -0.03 0.00 0.00 0.00 0.00 23.12 21.84 1mut s ALA 7 CO 0.08 -1.42 -0.12 0.54 0.00 0.00 0.00 175.76 174.84 1mut s VAL 8 N 2.03 3.25 -0.12 0.00 0.11 -0.86 -0.80 120.40 124.00 1mut s VAL 8 Ca 0.05 -0.65 0.03 0.00 -2.93 0.00 0.00 61.98 58.47 1mut s VAL 8 Cb -0.16 -2.29 0.01 0.00 -1.53 0.00 0.00 36.38 32.41 1mut s VAL 8 CO -0.22 0.59 -0.20 -0.83 -3.33 0.00 0.00 175.10 171.11 1mut s GLY 9 N -0.75 1.25 -0.01 6.54 0.00 -1.26 -2.72 107.32 110.36 1mut s GLY 9 Ca 0.12 -0.94 0.01 0.00 0.00 0.00 0.00 44.72 43.90 1mut s GLY 9 CO 0.01 -0.01 0.01 -0.42 0.00 0.00 0.00 173.10 172.69 1mut s ILE 10 N 0.76 4.27 0.19 0.90 1.01 -1.24 -4.69 121.20 122.40 1mut s ILE 10 Ca -0.10 -0.53 0.09 0.00 0.00 0.00 0.00 60.65 60.12 1mut s ILE 10 Cb -0.16 -2.90 -0.04 0.00 0.01 0.00 0.00 42.46 39.37 1mut s ILE 10 CO 0.01 0.40 -0.19 -0.63 0.00 0.00 0.00 174.94 174.52 1mut s ILE 11 N -1.08 1.98 -0.26 2.92 -1.09 -1.25 -2.03 121.20 120.39 1mut s ILE 11 Ca 0.19 -2.02 -0.12 0.00 -2.23 0.00 0.00 60.65 56.47 1mut s ILE 11 Cb -0.12 -1.97 0.09 0.00 -1.58 0.00 0.00 42.46 38.89 1mut s ILE 11 CO 0.10 -0.32 0.59 -0.60 -1.23 0.00 0.00 174.94 173.48 1mut s ARG 12 N -2.94 0.56 0.00 2.79 3.52 -1.26 -1.70 118.95 119.92 1mut s ARG 12 Ca 0.19 1.20 0.00 0.00 -0.13 0.00 0.00 55.73 56.99 1mut s ARG 12 Cb -0.06 0.38 0.00 0.00 -1.56 0.00 0.00 34.95 33.72 1mut s ARG 12 CO 0.08 -0.18 0.00 0.27 -0.81 0.00 0.00 175.30 174.66 1mut n ASN 13 N 4.84 0.00 0.00 -2.12 6.94 -1.07 -3.77 115.26 120.08 1mut n ASN 13 Ca -0.16 -0.85 0.00 0.00 -0.02 0.00 0.00 54.58 53.55 1mut n ASN 13 Cb 0.54 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.96 1mut n ASN 13 CO 0.00 0.00 0.00 -0.62 -1.03 0.00 0.00 177.26 175.61 1mut n GLU 14 N 0.00 0.00 0.10 -3.83 1.02 -1.26 -3.19 120.64 113.49 1mut n GLU 14 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1mut n GLU 14 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.42 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 2.82 0.27 -1.27 1.62 5.15 -1.26 -4.99 115.26 117.59 1mut n ASN 15 Ca 0.00 0.34 -0.04 0.00 -0.60 0.00 0.00 54.58 54.28 1mut n ASN 15 Cb 0.00 0.14 -0.01 0.00 -0.53 0.00 0.00 39.78 39.37 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 -3.44 -0.86 -4.86 1.20 2.85 -1.20 -5.13 115.26 103.83 1mut n ASN 16 Ca 0.00 -1.63 -0.33 0.00 -0.11 0.00 0.00 54.58 52.51 1mut n ASN 16 Cb 0.01 0.31 -0.06 0.00 1.24 0.00 0.00 39.78 41.28 1mut n ASN 16 CO 0.00 0.00 0.00 -1.61 -2.11 0.00 0.00 177.26 173.54 1mut s GLU 17 N 0.03 3.89 0.11 1.20 2.02 -1.19 -3.88 118.70 120.87 1mut s GLU 17 Ca 0.02 0.42 0.05 0.00 0.02 0.00 0.00 54.97 55.48 1mut s GLU 17 Cb 0.09 -2.65 -0.04 0.00 0.10 0.00 0.00 34.13 31.63 1mut s GLU 17 CO -0.03 0.31 -0.12 0.42 0.02 0.00 0.00 175.26 175.86 1mut s ILE 18 N -1.79 1.13 -0.68 -1.63 1.01 -1.16 -2.59 121.20 115.50 1mut s ILE 18 Ca 0.47 -1.67 0.02 0.00 0.00 0.00 0.00 60.65 59.47 1mut s ILE 18 Cb -0.12 -1.44 0.17 0.00 0.01 0.00 0.00 42.46 41.08 1mut s ILE 18 CO 0.20 -0.48 0.48 0.12 0.00 0.00 0.00 174.94 175.25 1mut s PHE 19 N -2.27 3.50 0.00 3.97 5.36 -0.69 -1.49 117.98 126.36 1mut s PHE 19 Ca 0.07 -3.12 0.00 0.00 -0.96 0.00 0.00 56.93 52.92 1mut s PHE 19 Cb -0.04 -2.94 0.00 0.00 -0.34 0.00 0.00 43.02 39.70 1mut s PHE 19 CO 0.02 -0.69 0.00 -0.89 -1.46 0.00 0.00 175.22 172.19 1mut n ILE 20 N 2.64 0.00 -4.17 3.12 -0.00 -1.18 -3.88 119.36 115.89 1mut n ILE 20 Ca 0.14 0.00 -0.17 0.00 -0.00 0.00 0.00 62.75 62.71 1mut n ILE 20 Cb 0.35 -0.14 -0.12 0.00 -0.00 0.00 0.00 39.64 39.74 1mut n ILE 20 CO 0.00 0.00 0.00 -0.89 -0.00 0.00 0.00 176.55 175.66 1mut s THR 21 N 2.42 1.07 0.00 1.39 2.01 -1.26 -2.13 115.64 119.13 1mut s THR 21 Ca 0.00 -1.39 0.00 0.00 0.31 0.00 0.00 61.69 60.61 1mut s THR 21 Cb 0.00 -1.13 0.00 0.00 0.01 0.00 0.00 72.50 71.38 1mut s THR 21 CO 0.00 -0.31 0.00 0.54 -0.69 0.00 0.00 174.62 174.16 1mut n ARG 22 N 1.10 1.76 -2.23 4.92 1.74 -1.26 -1.42 116.66 121.26 1mut n ARG 22 Ca -0.20 0.00 -0.33 0.00 -0.77 0.00 0.00 57.85 56.55 1mut n ARG 22 Cb 0.55 0.00 -0.04 0.00 -1.02 0.00 0.00 32.46 31.95 1mut n ARG 22 CO 0.00 0.00 0.00 -0.98 -1.52 0.00 0.00 177.63 175.13 1mut s ARG 23 N 1.04 2.96 0.00 5.56 1.70 -1.23 -4.68 118.95 124.31 1mut s ARG 23 Ca 0.00 -1.29 0.13 0.00 -0.47 0.00 0.00 55.73 54.10 1mut s ARG 23 Cb 0.00 -5.31 0.48 0.00 -0.57 0.00 0.00 34.95 29.55 1mut s ARG 23 CO 0.00 -3.36 1.35 0.00 -1.08 0.00 0.00 175.30 172.21 1mut n ALA 24 N 12.43 2.49 0.00 7.88 0.00 -1.26 -4.35 120.51 137.71 1mut n ALA 24 Ca 0.45 -0.43 0.00 0.00 0.00 0.00 0.00 53.44 53.46 1mut n ALA 24 Cb 0.47 -1.05 0.00 0.00 0.00 0.00 0.00 19.45 18.87 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 0.14 1.20 -3.64 0.00 0.00 -1.26 -5.12 120.51 111.83 1mut n ALA 25 Ca 0.11 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.51 1mut n ALA 25 Cb 0.23 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.61 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 -2.40 -0.45 -0.15 0.00 2.15 -1.26 -5.15 116.67 109.41 1mut s ASP 26 Ca 0.00 0.76 0.02 0.00 0.43 0.00 0.00 52.55 53.76 1mut s ASP 26 Cb 0.00 1.03 0.02 0.00 -0.30 0.00 0.00 42.92 43.66 1mut s ASP 26 CO 0.00 -0.12 -0.19 0.00 -0.17 0.00 0.00 175.17 174.69 1mut s ALA 27 N 0.89 2.11 0.57 3.66 0.00 -1.26 -4.80 121.76 122.92 1mut s ALA 27 Ca -0.04 -1.04 0.33 0.00 0.00 0.00 0.00 51.96 51.21 1mut s ALA 27 Cb -0.04 -1.04 1.45 0.00 0.00 0.00 0.00 23.12 23.49 1mut s ALA 27 CO -0.12 -0.20 1.77 0.45 0.00 0.00 0.00 175.76 177.66 1mut h HIS 28 N 7.66 0.00 -1.13 0.00 3.86 -1.99 -3.42 115.15 120.13 1mut h HIS 28 Ca -0.37 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.84 1mut h HIS 28 Cb 1.16 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.63 1mut h HIS 28 CO 0.47 0.00 0.00 -1.33 0.86 0.00 0.00 177.93 177.93 1mut n MET 29 N -3.91 2.61 0.00 2.45 2.81 -1.26 -5.12 117.12 114.70 1mut n MET 29 Ca 0.20 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.09 1mut n MET 29 Cb 1.10 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 33.61 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 -3.00 0.00 -2.75 3.04 0.00 -1.26 -4.86 120.51 111.69 1mut n ALA 30 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 53.09 1mut n ALA 30 Cb 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.37 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 -1.22 6.08 -0.13 0.00 0.01 -1.26 -4.87 114.94 113.55 1mut s ASN 31 Ca 0.00 0.19 -0.08 0.00 -0.71 0.00 0.00 52.86 52.26 1mut s ASN 31 Cb 0.00 -2.06 0.05 0.00 0.41 0.00 0.00 41.25 39.64 1mut s ASN 31 CO 0.00 0.17 0.32 -1.59 -1.51 0.00 0.00 177.10 174.49 1mut s LYS 32 N 0.41 0.31 0.50 -0.60 0.00 -1.26 -5.01 119.74 114.08 1mut s LYS 32 Ca 0.07 0.60 0.01 0.00 0.00 0.00 0.00 55.97 56.65 1mut s LYS 32 Cb -0.11 -0.02 0.10 0.00 0.00 0.00 0.00 37.83 37.79 1mut s LYS 32 CO -0.01 -0.13 0.69 1.28 0.00 0.00 0.00 175.35 177.17 1mut n LEU 33 N 3.94 0.00 0.00 2.77 4.32 -1.20 -3.53 117.00 123.29 1mut n LEU 33 Ca -0.22 -1.54 0.00 0.00 -0.02 0.00 0.00 56.01 54.24 1mut n LEU 33 Cb 0.55 -0.43 0.00 0.00 -1.62 0.00 0.00 43.42 41.91 1mut n LEU 33 CO 0.12 -0.82 0.00 1.21 -1.22 0.00 0.00 177.39 176.69 1mut n GLU 34 N -2.24 0.00 -2.73 3.23 2.13 -0.51 -4.40 120.64 116.12 1mut n GLU 34 Ca 0.12 0.00 -0.08 0.00 0.66 0.00 0.00 57.16 57.86 1mut n GLU 34 Cb 0.42 0.00 0.07 0.00 0.27 0.00 0.00 31.44 32.20 1mut n GLU 34 CO 0.00 0.00 0.00 1.19 -0.41 0.00 0.00 177.13 177.91 1mut n PHE 35 N 0.00 -2.85 0.00 4.31 3.72 -1.26 -4.34 117.46 117.04 1mut n PHE 35 Ca 0.00 -1.83 0.00 0.00 -0.05 0.00 0.00 57.45 55.57 1mut n PHE 35 Cb 0.00 1.56 0.00 0.00 -0.94 0.00 0.00 39.48 40.10 1mut n PHE 35 CO 0.00 0.00 0.00 -0.35 -0.05 0.00 0.00 176.76 176.36 1mut n PRO 36 N 0.97 0.00 0.00 -1.08 -0.04 -1.26 -4.79 135.00 128.81 1mut n PRO 36 Ca 0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.52 1mut n PRO 36 Cb 0.67 -0.78 0.00 0.00 -0.04 0.00 0.00 33.50 33.35 1mut n PRO 36 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1mut n GLY 37 N -0.20 0.70 0.43 0.55 0.00 -0.42 -4.31 105.19 101.94 1mut n GLY 37 Ca 0.00 -1.19 0.00 0.00 0.00 0.00 0.00 46.02 44.83 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 -1.53 0.00 -0.02 0.00 0.01 -3.35 105.19 100.30 1mut n GLY 38 Ca 0.00 0.43 0.00 0.00 0.00 0.00 0.00 46.02 46.45 1mut n GLY 38 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1mut n LYS 39 N -1.32 0.00 -4.10 1.61 4.81 -1.26 -4.74 118.16 113.16 1mut n LYS 39 Ca 0.00 0.00 -0.33 0.00 -0.87 0.00 0.00 58.31 57.11 1mut n LYS 39 Cb 0.00 0.00 -0.16 0.00 0.02 0.00 0.00 35.03 34.89 1mut n LYS 39 CO 0.00 0.00 0.00 -1.50 1.17 0.00 0.00 177.40 177.07 1mut s ILE 40 N -0.23 2.23 0.23 3.15 2.07 -1.20 -4.52 121.20 122.93 1mut s ILE 40 Ca 0.00 -0.88 -0.20 0.00 -1.41 0.00 0.00 60.65 58.16 1mut s ILE 40 Cb 0.00 -1.95 -0.08 0.00 0.13 0.00 0.00 42.46 40.56 1mut s ILE 40 CO 0.00 0.52 0.73 -1.61 -1.91 0.00 0.00 174.94 172.67 1mut s GLU 41 N 1.31 4.25 0.73 3.50 2.02 -1.26 -4.46 118.70 124.79 1mut s GLU 41 Ca 0.05 0.87 -0.12 0.00 0.02 0.00 0.00 54.97 55.80 1mut s GLU 41 Cb -0.13 -2.86 0.03 0.00 0.10 0.00 0.00 34.13 31.27 1mut s GLU 41 CO -0.12 0.38 1.11 -1.64 0.02 0.00 0.00 175.26 175.01 1mut s MET 42 N -2.02 2.63 0.00 1.61 -1.94 -1.26 -3.85 119.30 114.48 1mut s MET 42 Ca 0.44 0.45 0.00 0.00 -1.71 0.00 0.00 55.69 54.87 1mut s MET 42 Cb -0.16 -2.00 0.00 0.00 2.01 0.00 0.00 34.83 34.68 1mut s MET 42 CO 0.21 -1.19 0.00 0.41 -0.01 0.00 0.00 175.02 174.44 1mut n GLY 43 N -2.89 2.73 0.00 -0.03 0.00 -1.26 -5.00 105.19 98.74 1mut n GLY 43 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 -2.00 3.41 -4.69 1.61 2.13 -1.25 -5.13 120.64 114.72 1mut n GLU 44 Ca 0.00 0.00 -0.31 0.00 0.66 0.00 0.00 57.16 57.51 1mut n GLU 44 Cb 0.00 0.00 -0.08 0.00 0.27 0.00 0.00 31.44 31.63 1mut n GLU 44 CO 0.00 0.00 0.00 0.99 -0.41 0.00 0.00 177.13 177.71 1mut s THR 45 N 2.25 1.17 -1.24 6.31 2.01 -1.26 -5.01 115.64 119.85 1mut s THR 45 Ca 0.00 -2.00 0.25 0.00 0.31 0.00 0.00 61.69 60.25 1mut s THR 45 Cb 0.00 -2.32 0.34 0.00 0.01 0.00 0.00 72.50 70.53 1mut s THR 45 CO 0.00 0.00 1.83 -0.81 -0.69 0.00 0.00 174.62 174.95 1mut n PRO 46 N -1.14 0.21 0.00 4.92 -0.04 -1.26 -3.71 135.00 133.97 1mut n PRO 46 Ca -0.14 0.06 -0.02 0.00 -0.04 0.00 0.00 63.50 63.35 1mut n PRO 46 Cb 0.67 -1.50 -0.01 0.00 -0.04 0.00 0.00 33.50 32.62 1mut n PRO 46 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1mut n GLU 47 N -1.38 0.13 -0.45 0.54 -0.58 -1.26 -4.46 120.64 113.17 1mut n GLU 47 Ca 0.09 0.05 0.39 0.00 -0.42 0.00 0.00 57.16 57.27 1mut n GLU 47 Cb 0.24 -0.65 0.66 0.00 -0.57 0.00 0.00 31.44 31.12 1mut n GLU 47 CO 0.00 0.00 0.00 0.94 -0.48 0.00 0.00 177.13 177.59 1mut n GLN 48 N -3.50 -0.04 0.15 3.49 7.27 -1.26 0.75 117.38 124.24 1mut n GLN 48 Ca -0.03 1.23 -0.06 0.00 0.07 0.00 0.00 57.00 58.20 1mut n GLN 48 Cb 0.13 -2.41 -0.03 0.00 2.41 0.00 0.00 30.24 30.34 1mut n GLN 48 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1mut h ALA 49 N 1.56 -1.08 0.14 1.69 0.00 -1.82 -3.07 119.26 116.68 1mut h ALA 49 Ca 0.86 -0.09 -0.22 0.00 0.00 0.00 0.00 54.91 55.46 1mut h ALA 49 Cb 2.74 0.15 0.02 0.00 0.00 0.00 0.00 17.79 20.70 1mut h ALA 49 CO -0.47 -1.06 -1.02 -0.24 0.00 0.00 0.00 179.25 176.47 1mut h VAL 50 N -0.40 1.37 -1.00 0.00 3.04 -1.21 -3.02 116.25 115.03 1mut h VAL 50 Ca -0.04 -2.52 0.29 0.00 -1.01 0.00 0.00 66.70 63.42 1mut h VAL 50 Cb 0.30 3.07 -0.19 0.00 -2.01 0.00 0.00 31.29 32.46 1mut h VAL 50 CO 0.07 0.72 0.07 0.55 -1.01 0.00 0.00 177.57 177.97 1mut n VAL 51 N -4.04 -0.42 0.02 1.51 3.14 0.23 0.25 118.33 119.02 1mut n VAL 51 Ca -0.17 2.18 -0.14 0.00 -2.96 0.00 0.00 64.34 63.25 1mut n VAL 51 Cb 0.87 -3.22 -0.03 0.00 -1.06 0.00 0.00 33.84 30.40 1mut n VAL 51 CO 0.00 0.00 0.00 -0.09 -6.46 0.00 0.00 176.83 170.28 1mut h ARG 52 N 0.00 0.58 0.00 1.45 2.43 -1.64 -2.66 114.38 114.54 1mut h ARG 52 Ca 0.63 -0.50 0.00 0.00 -0.81 0.00 0.00 59.98 59.30 1mut h ARG 52 Cb 1.35 0.11 0.00 0.00 -0.42 0.00 0.00 29.97 31.01 1mut h ARG 52 CO -0.92 1.12 0.00 0.39 -1.51 0.00 0.00 179.97 179.05 1mut n GLU 53 N -3.86 0.11 -0.00 0.20 -0.58 0.69 -1.33 120.64 115.87 1mut n GLU 53 Ca -0.06 0.22 -0.09 0.00 -0.42 0.00 0.00 57.16 56.81 1mut n GLU 53 Cb 0.75 -1.50 -0.07 0.00 -0.57 0.00 0.00 31.44 30.05 1mut n GLU 53 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 1mut h LEU 54 N 0.00 -0.10 0.00 -4.62 6.46 0.08 -3.28 115.31 113.85 1mut h LEU 54 Ca 0.00 -0.43 -0.21 0.00 -0.12 0.00 0.00 57.88 57.13 1mut h LEU 54 Cb 0.13 0.03 -0.03 0.00 -0.73 0.00 0.00 40.66 40.06 1mut h LEU 54 CO 0.00 0.56 -0.98 0.06 -0.62 0.00 0.00 178.44 177.46 1mut h GLN 55 N -0.94 0.00 -1.50 1.25 3.07 -1.65 -2.60 115.11 112.75 1mut h GLN 55 Ca -0.01 0.00 -0.05 0.00 0.09 0.00 0.00 58.65 58.68 1mut h GLN 55 Cb 0.52 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 28.06 1mut h GLN 55 CO 0.02 0.98 0.06 0.39 0.09 0.00 0.00 178.83 180.37 1mut n GLU 56 N -3.34 1.12 0.07 0.06 -0.58 -0.44 -3.83 120.64 113.69 1mut n GLU 56 Ca 0.00 -0.25 0.00 0.00 -0.42 0.00 0.00 57.16 56.50 1mut n GLU 56 Cb 0.93 -1.10 0.00 0.00 -0.57 0.00 0.00 31.44 30.70 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 0.88 0.00 0.00 3.49 1.02 -1.22 -4.87 120.64 119.93 1mut n GLU 57 Ca 0.05 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.19 1mut n GLU 57 Cb 0.55 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.97 1mut n GLU 57 CO 0.00 0.00 0.00 1.55 1.18 0.00 0.00 177.13 179.86 1mut n VAL 58 N -2.85 0.00 -2.35 2.62 3.14 -1.20 -4.94 118.33 112.74 1mut n VAL 58 Ca 0.00 0.00 -0.00 0.00 -2.96 0.00 0.00 64.34 61.38 1mut n VAL 58 Cb 0.00 -0.51 0.00 0.00 -1.06 0.00 0.00 33.84 32.27 1mut n VAL 58 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1mut n GLY 59 N 2.54 -0.82 3.96 7.55 0.00 -0.98 -4.91 105.19 112.53 1mut n GLY 59 Ca 0.00 0.18 -0.23 0.00 0.00 0.00 0.00 46.02 45.97 1mut n GLY 59 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1mut s ILE 60 N -2.97 2.40 0.00 -0.61 1.01 -1.26 -4.97 121.20 114.79 1mut s ILE 60 Ca 0.00 -0.51 0.00 0.00 0.00 0.00 0.00 60.65 60.15 1mut s ILE 60 Cb -0.00 -2.89 0.00 0.00 0.01 0.00 0.00 42.46 39.58 1mut s ILE 60 CO 0.41 0.00 0.00 0.35 0.00 0.00 0.00 174.94 175.70 1mut n THR 61 N -2.68 0.00 -0.73 2.92 -2.24 -1.26 -4.82 114.28 105.46 1mut n THR 61 Ca 0.10 0.00 -0.08 0.00 -2.27 0.00 0.00 64.05 61.80 1mut n THR 61 Cb 0.60 -0.83 -0.12 0.00 -2.10 0.00 0.00 70.33 67.88 1mut n THR 61 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 1mut n PRO 62 N -2.50 1.46 -3.11 -0.78 -0.04 -1.26 -4.70 135.00 124.07 1mut n PRO 62 Ca 0.00 -0.69 -0.42 0.00 -0.04 0.00 0.00 63.50 62.34 1mut n PRO 62 Cb 0.00 -1.81 0.00 0.00 -0.04 0.00 0.00 33.50 31.65 1mut n PRO 62 CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 1mut n GLN 63 N 2.52 4.14 -1.85 0.54 7.27 -1.25 0.44 117.38 129.19 1mut n GLN 63 Ca 0.30 -4.54 -0.40 0.00 0.07 0.00 0.00 57.00 52.42 1mut n GLN 63 Cb 0.68 -2.50 -0.03 0.00 2.41 0.00 0.00 30.24 30.80 1mut n GLN 63 CO 0.00 0.00 0.00 -1.58 0.07 0.00 0.00 177.06 175.55 1mut s HIS 64 N -2.45 1.51 0.47 3.69 2.46 -1.25 -4.81 115.29 114.91 1mut s HIS 64 Ca 0.31 0.86 0.02 0.00 0.47 0.00 0.00 55.06 56.72 1mut s HIS 64 Cb 0.02 -3.97 -0.01 0.00 -0.13 0.00 0.00 32.58 28.49 1mut s HIS 64 CO 0.06 -2.87 0.08 -0.59 -2.47 0.00 0.00 174.74 168.95 1mut s PHE 65 N 8.84 1.78 -0.28 3.88 -0.71 -1.26 -2.55 117.98 127.68 1mut s PHE 65 Ca 0.83 -1.18 -0.18 0.00 -1.04 0.00 0.00 56.93 55.37 1mut s PHE 65 Cb -0.20 -1.35 0.09 0.00 -1.21 0.00 0.00 43.02 40.35 1mut s PHE 65 CO 0.29 -0.09 0.77 -1.12 -1.34 0.00 0.00 175.22 173.72 1mut s SER 66 N -3.76 -0.81 -0.84 1.98 0.01 -1.15 -4.99 113.70 104.13 1mut s SER 66 Ca 0.12 1.34 -0.22 0.00 1.31 0.00 0.00 55.95 58.50 1mut s SER 66 Cb 0.01 1.34 -0.20 0.00 0.21 0.00 0.00 66.02 67.38 1mut s SER 66 CO 0.08 -0.22 2.42 -0.11 0.41 0.00 0.00 173.24 175.82 1mut n LEU 67 N 3.88 0.58 0.00 2.44 7.94 -1.26 -4.13 117.00 126.45 1mut n LEU 67 Ca -0.19 -0.58 0.00 0.00 -1.11 0.00 0.00 56.01 54.14 1mut n LEU 67 Cb 0.58 -1.13 0.00 0.00 0.53 0.00 0.00 43.42 43.40 1mut n LEU 67 CO -0.00 -1.57 0.32 0.33 -1.11 0.00 0.00 177.39 175.36 1mut n PHE 68 N 12.22 0.00 -3.42 1.96 7.35 -1.23 -4.90 117.46 129.44 1mut n PHE 68 Ca 0.56 0.00 -0.04 0.00 -0.76 0.00 0.00 57.45 57.21 1mut n PHE 68 Cb 0.27 -0.14 0.00 0.00 0.35 0.00 0.00 39.48 39.96 1mut n PHE 68 CO 0.00 0.00 0.00 0.39 -0.76 0.00 0.00 176.76 176.39 1mut n GLU 69 N -1.48 0.36 -3.95 -4.13 -0.58 -1.24 -5.03 120.64 104.59 1mut n GLU 69 Ca 0.00 -0.86 -0.10 0.00 -0.42 0.00 0.00 57.16 55.79 1mut n GLU 69 Cb 0.00 0.98 -0.12 0.00 -0.57 0.00 0.00 31.44 31.74 1mut n GLU 69 CO 0.00 0.00 0.00 0.21 -0.48 0.00 0.00 177.13 176.86 1mut s LYS 70 N -2.11 0.26 0.41 3.49 2.20 -1.26 -3.45 119.74 119.28 1mut s LYS 70 Ca 0.07 -0.46 0.01 0.00 -0.36 0.00 0.00 55.97 55.24 1mut s LYS 70 Cb -0.01 0.09 -0.01 0.00 -1.51 0.00 0.00 37.83 36.40 1mut s LYS 70 CO 0.05 -0.04 0.05 1.47 -0.36 0.00 0.00 175.35 176.52 1mut n LEU 71 N 1.91 0.00 -3.56 5.43 -0.00 -1.24 -4.68 117.00 114.86 1mut n LEU 71 Ca -0.21 -2.79 -0.16 0.00 -0.00 0.00 0.00 56.01 52.84 1mut n LEU 71 Cb 0.56 0.56 -0.06 0.00 -0.00 0.00 0.00 43.42 44.48 1mut n LEU 71 CO 0.21 -0.41 0.47 -1.83 -0.00 0.00 0.00 177.39 175.83 1mut s GLU 72 N -3.52 0.95 0.00 1.47 -1.05 -1.26 -3.42 118.70 111.86 1mut s GLU 72 Ca 0.07 0.48 0.00 0.00 -0.15 0.00 0.00 54.97 55.37 1mut s GLU 72 Cb 0.00 0.45 0.00 0.00 -0.44 0.00 0.00 34.13 34.14 1mut s GLU 72 CO 0.05 -0.24 0.00 0.98 0.95 0.00 0.00 175.26 177.00 1mut n TYR 73 N 1.46 0.00 -3.55 4.83 9.36 -0.79 -4.94 117.16 123.53 1mut n TYR 73 Ca -0.17 0.00 -0.03 0.00 3.32 0.00 0.00 57.90 61.03 1mut n TYR 73 Cb 0.56 0.00 -0.05 0.00 -0.63 0.00 0.00 39.34 39.22 1mut n TYR 73 CO 0.00 0.00 0.00 -2.00 0.22 0.00 0.00 176.86 175.08 1mut s GLU 74 N -0.06 0.50 0.82 2.98 2.12 -1.26 -2.84 118.70 120.96 1mut s GLU 74 Ca 0.00 1.21 -0.12 0.00 0.36 0.00 0.00 54.97 56.42 1mut s GLU 74 Cb 0.00 0.59 0.09 0.00 0.26 0.00 0.00 34.13 35.07 1mut s GLU 74 CO 0.00 -0.31 1.18 -0.06 -0.54 0.00 0.00 175.26 175.53 1mut s PHE 75 N 2.80 2.85 -1.15 5.30 0.08 0.46 -4.88 117.98 123.44 1mut s PHE 75 Ca 0.01 0.74 0.00 0.00 0.12 0.00 0.00 56.93 57.80 1mut s PHE 75 Cb -0.13 -3.52 0.00 0.00 -0.57 0.00 0.00 43.02 38.80 1mut s PHE 75 CO -0.18 -1.86 0.74 -2.30 -0.10 0.00 0.00 175.22 171.52 1mut n PRO 76 N -3.37 0.00 0.00 0.24 -0.02 -1.26 -3.19 135.00 127.39 1mut n PRO 76 Ca 0.08 0.27 0.00 0.00 -2.02 0.00 0.00 63.50 61.83 1mut n PRO 76 Cb 0.61 -1.55 0.00 0.00 -0.02 0.00 0.00 33.50 32.54 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 -1.24 0.00 -3.37 2.55 -0.08 -1.26 -5.14 116.55 108.01 1mut n ASP 77 Ca 0.00 0.00 -0.20 0.00 -1.51 0.00 0.00 54.79 53.08 1mut n ASP 77 Cb 0.05 0.00 -0.06 0.00 2.34 0.00 0.00 41.12 43.45 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 0.62 -4.25 -0.67 1.85 -1.19 -3.61 116.66 109.40 1mut n ARG 78 Ca 0.00 -2.80 -0.32 0.00 -1.00 0.00 0.00 57.85 53.73 1mut n ARG 78 Cb 0.00 1.59 -0.16 0.00 -1.05 0.00 0.00 32.46 32.84 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 -2.82 2.52 0.27 2.89 3.76 -0.72 -0.40 115.29 120.78 1mut s HIS 79 Ca 0.18 -1.40 0.06 0.00 -0.15 0.00 0.00 55.06 53.75 1mut s HIS 79 Cb 0.01 -1.76 -0.03 0.00 1.11 0.00 0.00 32.58 31.91 1mut s HIS 79 CO 0.13 -0.70 0.34 0.96 -0.85 0.00 0.00 174.74 174.62 1mut s ILE 80 N 1.20 4.71 -0.27 0.60 -4.36 -1.13 -2.27 121.20 119.68 1mut s ILE 80 Ca 0.01 -1.12 -0.00 0.00 -0.26 0.00 0.00 60.65 59.28 1mut s ILE 80 Cb -0.14 -3.61 0.15 0.00 1.25 0.00 0.00 42.46 40.11 1mut s ILE 80 CO -0.09 -0.29 0.41 -0.89 0.24 0.00 0.00 174.94 174.32 1mut s THR 81 N -2.08 -0.65 0.32 8.37 2.01 -0.31 -1.88 115.64 121.42 1mut s THR 81 Ca 0.36 -0.17 -0.15 0.00 0.31 0.00 0.00 61.69 62.05 1mut s THR 81 Cb -0.09 -0.91 -0.09 0.00 0.01 0.00 0.00 72.50 71.43 1mut s THR 81 CO 0.28 -0.19 0.73 -0.76 -0.69 0.00 0.00 174.62 174.00 1mut s LEU 82 N 2.57 4.07 -0.27 4.42 1.02 -1.22 -2.29 118.68 126.98 1mut s LEU 82 Ca 0.12 1.27 -0.05 0.00 0.02 0.00 0.00 54.13 55.49 1mut s LEU 82 Cb -0.14 -4.06 0.01 0.00 0.02 0.00 0.00 46.19 42.01 1mut s LEU 82 CO -0.23 -0.20 0.03 0.86 0.02 0.00 0.00 176.35 176.83 1mut s TRP 83 N -1.98 3.10 -0.55 0.29 -0.11 -1.16 -3.62 118.94 114.91 1mut s TRP 83 Ca 0.54 -1.08 -0.17 0.00 1.22 0.00 0.00 56.10 56.61 1mut s TRP 83 Cb -0.10 -2.18 0.11 0.00 -1.50 0.00 0.00 33.47 29.79 1mut s TRP 83 CO 0.17 -0.59 0.58 -0.06 -4.62 0.00 0.00 176.95 172.43 1mut s PHE 84 N 1.46 3.14 -0.93 5.86 0.40 -1.22 -2.02 117.98 124.66 1mut s PHE 84 Ca 0.03 -1.09 -0.06 0.00 -0.60 0.00 0.00 56.93 55.21 1mut s PHE 84 Cb -0.16 -3.82 0.23 0.00 0.51 0.00 0.00 43.02 39.77 1mut s PHE 84 CO 0.00 -1.12 0.85 1.67 0.70 0.00 0.00 175.22 177.33 1mut s TRP 85 N 2.10 3.95 0.37 0.36 1.48 -1.10 -3.58 118.94 122.52 1mut s TRP 85 Ca 0.07 -2.74 -0.24 0.00 -1.06 0.00 0.00 56.10 52.13 1mut s TRP 85 Cb -0.27 -3.52 -0.10 0.00 -1.16 0.00 0.00 33.47 28.43 1mut s TRP 85 CO 0.05 -0.86 0.99 -1.17 -4.06 0.00 0.00 176.95 171.90 1mut s LEU 86 N -0.97 4.19 0.00 -4.66 2.96 -1.26 -3.70 118.68 115.24 1mut s LEU 86 Ca 0.26 1.89 0.00 0.00 -0.22 0.00 0.00 54.13 56.06 1mut s LEU 86 Cb -0.10 -4.18 0.00 0.00 0.50 0.00 0.00 46.19 42.41 1mut s LEU 86 CO -0.09 -0.29 0.00 1.33 -1.32 0.00 0.00 176.35 175.97 1mut n VAL 87 N 0.09 0.00 0.00 1.68 0.24 -0.86 -2.96 118.33 116.52 1mut n VAL 87 Ca 0.04 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.34 1mut n VAL 87 Cb 0.51 -0.34 0.00 0.00 -1.47 0.00 0.00 33.84 32.53 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 -0.10 0.15 -2.49 7.34 1.02 -1.06 -4.40 120.64 121.10 1mut n GLU 88 Ca 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 57.16 57.09 1mut n GLU 88 Cb 0.00 -0.47 -0.02 0.00 -0.02 0.00 0.00 31.44 30.94 1mut n GLU 88 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1mut n ARG 89 N -0.49 0.16 0.00 3.49 1.74 -1.25 -4.03 116.66 116.28 1mut n ARG 89 Ca 0.00 -0.91 0.00 0.00 -0.77 0.00 0.00 57.85 56.17 1mut n ARG 89 Cb 0.00 0.80 0.00 0.00 -1.02 0.00 0.00 32.46 32.24 1mut n ARG 89 CO 0.00 0.00 0.00 -2.67 -1.52 0.00 0.00 177.63 173.44 1mut n TRP 90 N -0.18 0.00 -3.80 -1.55 2.14 0.17 -3.80 117.44 110.42 1mut n TRP 90 Ca 0.01 0.00 -0.30 0.00 2.07 0.00 0.00 57.50 59.29 1mut n TRP 90 Cb 0.18 0.00 -0.13 0.00 -0.81 0.00 0.00 31.31 30.54 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 -2.21 1.53 0.00 -2.67 2.12 -1.26 -4.83 118.70 111.39 1mut s GLU 91 Ca 0.00 -2.22 0.00 0.00 0.36 0.00 0.00 54.97 53.11 1mut s GLU 91 Cb 0.00 -2.70 0.00 0.00 0.26 0.00 0.00 34.13 31.69 1mut s GLU 91 CO 0.00 -1.14 0.00 0.41 -0.54 0.00 0.00 175.26 173.99 1mut n GLY 92 N 3.40 -0.32 2.80 -1.50 0.00 -1.26 -4.20 105.19 104.11 1mut n GLY 92 Ca 0.07 -1.15 -0.28 0.00 0.00 0.00 0.00 46.02 44.67 1mut n GLY 92 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1mut n GLU 93 N 0.00 1.83 -1.08 1.61 0.00 -1.26 -5.09 120.64 116.65 1mut n GLU 93 Ca 0.00 -4.43 -0.37 0.00 0.00 0.00 0.00 57.16 52.36 1mut n GLU 93 Cb 0.00 -2.24 0.03 0.00 0.00 0.00 0.00 31.44 29.23 1mut n GLU 93 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.13 174.83 1mut n PRO 94 N 1.85 0.00 -0.32 5.31 -0.02 -1.26 -4.88 135.00 135.68 1mut n PRO 94 Ca 0.22 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.70 1mut n PRO 94 Cb 0.37 -1.00 0.00 0.00 -0.02 0.00 0.00 33.50 32.85 1mut n PRO 94 CO 0.00 0.00 0.00 -2.67 1.98 0.00 0.00 175.50 174.81 1mut n TRP 95 N -2.20 -1.04 0.00 6.00 4.27 -1.26 -4.98 117.44 118.23 1mut n TRP 95 Ca 0.01 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.62 1mut n TRP 95 Cb 0.53 0.00 0.00 0.00 -1.36 0.00 0.00 31.31 30.48 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 0.09 3.20 -1.67 0.00 -1.26 -4.80 105.19 105.75 1mut n GLY 96 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.93 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 0.83 -0.71 1.61 2.20 -1.21 -1.30 119.74 121.16 1mut s LYS 97 Ca 0.00 -0.98 -0.34 0.00 -0.36 0.00 0.00 55.97 54.29 1mut s LYS 97 Cb 0.00 0.33 -0.18 0.00 -1.51 0.00 0.00 37.83 36.48 1mut s LYS 97 CO 0.00 -0.26 2.44 -1.91 -0.36 0.00 0.00 175.35 175.27 1mut n GLU 98 N -0.05 0.30 0.00 4.03 4.07 -1.25 -4.06 120.64 123.69 1mut n GLU 98 Ca -0.15 0.04 0.00 0.00 -0.06 0.00 0.00 57.16 57.00 1mut n GLU 98 Cb 0.62 -1.90 0.00 0.00 -0.06 0.00 0.00 31.44 30.11 1mut n GLU 98 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1mut n GLY 99 N 6.70 0.63 2.60 8.31 0.00 -1.26 -4.47 105.19 117.70 1mut n GLY 99 Ca 0.56 -1.08 -0.10 0.00 0.00 0.00 0.00 46.02 45.39 1mut n GLY 99 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1mut n GLN 100 N 6.61 1.11 0.16 1.61 -0.06 -1.26 -4.58 117.38 120.97 1mut n GLN 100 Ca 0.00 -2.57 0.13 0.00 -2.00 0.00 0.00 57.00 52.56 1mut n GLN 100 Cb 0.00 -0.90 0.52 0.00 -4.06 0.00 0.00 30.24 25.80 1mut n GLN 100 CO 0.00 0.00 0.00 -1.00 -0.20 0.00 0.00 177.06 175.86 1mut h PRO 101 N 2.68 0.00 0.00 3.69 0.13 -1.85 -3.44 132.00 133.20 1mut h PRO 101 Ca -0.12 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 64.87 1mut h PRO 101 Cb 1.17 0.00 0.08 0.00 0.13 0.00 0.00 31.00 32.37 1mut h PRO 101 CO 0.25 0.00 -0.02 0.41 -0.23 0.00 0.00 178.00 178.41 1mut n GLY 102 N 0.15 -3.31 3.75 1.56 0.00 -1.26 -4.54 105.19 101.54 1mut n GLY 102 Ca 0.02 -1.34 -0.08 0.00 0.00 0.00 0.00 46.02 44.62 1mut n GLY 102 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1mut s GLU 103 N -3.83 1.68 -0.47 1.61 1.03 -0.91 -4.92 118.70 112.88 1mut s GLU 103 Ca 0.25 -1.07 -0.16 0.00 0.03 0.00 0.00 54.97 54.03 1mut s GLU 103 Cb -0.04 0.56 0.07 0.00 -0.80 0.00 0.00 34.13 33.92 1mut s GLU 103 CO 0.21 -0.74 0.42 -1.58 -1.33 0.00 0.00 175.26 172.23 1mut s TRP 104 N -3.95 3.23 0.62 4.83 0.52 -1.26 -3.10 118.94 119.82 1mut s TRP 104 Ca 0.15 -0.89 -0.08 0.00 0.02 0.00 0.00 56.10 55.30 1mut s TRP 104 Cb -0.04 -3.20 -0.00 0.00 -1.15 0.00 0.00 33.47 29.08 1mut s TRP 104 CO 0.07 -0.82 0.97 -1.64 0.02 0.00 0.00 176.95 175.55 1mut s MET 105 N 1.73 3.10 -0.43 4.98 -1.94 -0.55 -4.86 119.30 121.32 1mut s MET 105 Ca 0.05 0.29 0.02 0.00 -1.71 0.00 0.00 55.69 54.34 1mut s MET 105 Cb -0.24 -2.18 0.13 0.00 2.01 0.00 0.00 34.83 34.55 1mut s MET 105 CO 0.07 -0.71 0.22 0.45 -0.01 0.00 0.00 175.02 175.03 1mut s SER 106 N -4.27 3.79 -1.34 3.03 0.15 -1.26 -2.99 113.70 110.80 1mut s SER 106 Ca 0.54 -2.52 -0.03 0.00 0.70 0.00 0.00 55.95 54.64 1mut s SER 106 Cb -0.11 -1.08 -0.00 0.00 -1.71 0.00 0.00 66.02 63.12 1mut s SER 106 CO 0.49 -0.29 0.53 0.18 1.20 0.00 0.00 173.24 175.35 1mut n LEU 107 N 3.70 -2.48 -1.76 3.45 4.77 -1.25 -4.84 117.00 118.58 1mut n LEU 107 Ca 0.07 -0.98 -0.09 0.00 -0.03 0.00 0.00 56.01 54.98 1mut n LEU 107 Cb 0.35 -2.33 0.24 0.00 -2.33 0.00 0.00 43.42 39.35 1mut n LEU 107 CO 0.23 0.44 1.00 0.52 -1.33 0.00 0.00 177.39 178.25 1mut n VAL 108 N -4.35 2.86 0.00 4.08 0.31 -1.26 -4.84 118.33 115.14 1mut n VAL 108 Ca -0.28 -2.01 0.00 0.00 -0.01 0.00 0.00 64.34 62.05 1mut n VAL 108 Cb 0.67 -0.37 0.00 0.00 -0.91 0.00 0.00 33.84 33.23 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 -0.71 0.79 0.13 2.92 0.00 -1.26 -4.61 105.19 102.45 1mut n GLY 109 Ca 0.43 -0.83 0.10 0.00 0.00 0.00 0.00 46.02 45.72 1mut n GLY 109 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1mut n LEU 110 N 0.00 0.51 0.00 0.99 7.94 -1.26 -2.77 117.00 122.41 1mut n LEU 110 Ca 0.00 0.69 -0.22 0.00 -1.11 0.00 0.00 56.01 55.37 1mut n LEU 110 Cb 0.00 -0.69 0.16 0.00 0.53 0.00 0.00 43.42 43.42 1mut n LEU 110 CO 0.00 -0.72 0.63 0.59 -1.11 0.00 0.00 177.39 176.77 1mut n ASN 111 N -2.13 -0.25 0.07 1.96 5.03 -1.26 -4.87 115.26 113.81 1mut n ASN 111 Ca 0.00 -1.30 0.06 0.00 0.87 0.00 0.00 54.58 54.21 1mut n ASN 111 Cb 0.11 -0.76 0.29 0.00 -1.02 0.00 0.00 39.78 38.40 1mut n ASN 111 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1mut n ALA 112 N -3.78 1.17 0.17 5.41 0.00 -1.26 -2.65 120.51 119.58 1mut n ALA 112 Ca -0.16 0.07 -0.14 0.00 0.00 0.00 0.00 53.44 53.21 1mut n ALA 112 Cb 0.43 -1.18 -0.08 0.00 0.00 0.00 0.00 19.45 18.63 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 -0.30 0.27 0.00 1.82 -1.89 -1.33 116.42 114.99 1mut h ASP 113 Ca 0.00 0.01 0.00 0.00 -0.39 0.00 0.00 57.03 56.65 1mut h ASP 113 Cb 0.07 0.08 0.00 0.00 0.68 0.00 0.00 39.33 40.16 1mut h ASP 113 CO 0.00 -0.22 0.00 -0.67 -1.61 0.00 0.00 179.24 176.74 1mut n ASP 114 N -5.24 0.00 -4.26 2.28 2.03 -1.08 -4.54 116.55 105.73 1mut n ASP 114 Ca -0.10 -0.54 -0.38 0.00 0.52 0.00 0.00 54.79 54.29 1mut n ASP 114 Cb 0.16 -0.14 -0.12 0.00 -0.72 0.00 0.00 41.12 40.30 1mut n ASP 114 CO 0.00 0.00 0.00 -0.36 -1.92 0.00 0.00 177.20 174.92 1mut s PHE 115 N -2.29 3.30 0.97 -0.67 0.08 -0.50 -3.26 117.98 115.61 1mut s PHE 115 Ca 0.37 -1.52 -0.14 0.00 0.12 0.00 0.00 56.93 55.76 1mut s PHE 115 Cb 0.20 -2.49 -0.00 0.00 -0.57 0.00 0.00 43.02 40.17 1mut s PHE 115 CO 0.40 -0.77 0.14 -2.30 -0.10 0.00 0.00 175.22 172.58 1mut n PRO 116 N 4.82 -0.27 -1.65 0.24 -0.02 -1.26 -4.78 135.00 132.07 1mut n PRO 116 Ca -0.11 -0.05 -0.43 0.00 -2.02 0.00 0.00 63.50 60.89 1mut n PRO 116 Cb 0.44 -1.67 -0.03 0.00 -0.02 0.00 0.00 33.50 32.21 1mut n PRO 116 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 1mut n PRO 117 N -0.84 2.60 0.00 0.52 -0.02 -1.26 -3.87 135.00 132.13 1mut n PRO 117 Ca 0.05 0.92 0.00 0.00 -2.02 0.00 0.00 63.50 62.45 1mut n PRO 117 Cb 0.54 -3.00 0.00 0.00 -0.02 0.00 0.00 33.50 31.03 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 8.22 0.00 -1.95 3.55 0.00 -1.26 -4.97 120.51 124.10 1mut n ALA 118 Ca 0.22 0.00 -0.23 0.00 0.00 0.00 0.00 53.44 53.43 1mut n ALA 118 Cb 0.40 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.88 1mut n ALA 118 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1mut n ASN 119 N 0.00 4.99 0.03 0.00 5.03 -1.25 -4.78 115.26 119.28 1mut n ASN 119 Ca 0.00 -3.76 -0.06 0.00 0.87 0.00 0.00 54.58 51.63 1mut n ASN 119 Cb 0.00 -0.40 0.13 0.00 -1.02 0.00 0.00 39.78 38.49 1mut n ASN 119 CO 0.00 0.00 0.00 -0.33 -1.83 0.00 0.00 177.26 175.10 1mut h GLU 120 N 2.11 0.44 -0.74 3.52 5.08 -1.92 -0.32 114.58 122.75 1mut h GLU 120 Ca 0.37 -0.24 0.02 0.00 -1.00 0.00 0.00 59.36 58.51 1mut h GLU 120 Cb 1.47 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 30.69 1mut h GLU 120 CO 0.79 0.81 0.49 -1.35 -1.00 0.00 0.00 179.01 178.74 1mut h PRO 121 N 0.36 0.94 0.00 2.33 0.11 -1.92 0.40 132.00 134.21 1mut h PRO 121 Ca 0.02 -0.06 -0.37 0.00 0.11 0.00 0.00 66.00 65.71 1mut h PRO 121 Cb 0.93 -0.21 -0.06 0.00 0.11 0.00 0.00 31.00 31.77 1mut h PRO 121 CO 0.08 0.62 -2.34 0.28 -0.21 0.00 0.00 178.00 176.43 1mut n VAL 122 N -4.43 1.34 0.02 3.15 0.31 -1.22 -3.97 118.33 113.52 1mut n VAL 122 Ca 0.09 -0.46 0.21 0.00 -0.01 0.00 0.00 64.34 64.16 1mut n VAL 122 Cb 0.06 -1.46 0.72 0.00 -0.91 0.00 0.00 33.84 32.25 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 -0.24 0.61 -0.11 2.52 1.08 -1.10 0.32 117.51 120.58 1mut h ILE 123 Ca -0.55 0.00 -0.19 0.00 -0.39 0.00 0.00 64.86 63.73 1mut h ILE 123 Cb 1.73 0.70 -0.00 0.00 -3.07 0.00 0.00 36.82 36.18 1mut h ILE 123 CO -0.16 0.00 -0.71 0.00 -0.69 0.00 0.00 178.15 176.58 1mut h ALA 124 N 1.66 0.54 -0.06 1.87 0.00 -1.08 -3.01 119.26 119.19 1mut h ALA 124 Ca 0.24 -0.59 -0.03 0.00 0.00 0.00 0.00 54.91 54.53 1mut h ALA 124 Cb 1.06 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.80 1mut h ALA 124 CO -0.00 0.73 -0.08 0.87 0.00 0.00 0.00 179.25 180.77 1mut h LYS 125 N 0.36 0.16 -0.99 0.00 6.56 -0.52 -3.02 116.57 119.12 1mut h LYS 125 Ca -0.03 -0.09 -0.00 0.00 -1.06 0.00 0.00 60.65 59.47 1mut h LYS 125 Cb 1.29 0.01 -0.00 0.00 -0.57 0.00 0.00 32.23 32.96 1mut h LYS 125 CO 0.13 0.64 0.00 1.47 -2.06 0.00 0.00 179.45 179.63 1mut n LEU 126 N -4.70 1.26 -0.27 2.94 -0.00 -0.68 -3.92 117.00 111.63 1mut n LEU 126 Ca -0.08 -0.63 -0.07 0.00 -0.00 0.00 0.00 56.01 55.24 1mut n LEU 126 Cb 0.32 -0.51 0.05 0.00 -0.00 0.00 0.00 43.42 43.29 1mut n LEU 126 CO 0.36 0.28 1.01 0.11 -0.00 0.00 0.00 177.39 179.15 1mut h LYS 127 N 0.11 1.12 0.00 1.47 1.57 -1.39 -0.77 116.57 118.68 1mut h LYS 127 Ca 0.00 -0.22 0.00 0.00 -1.87 0.00 0.00 60.65 58.56 1mut h LYS 127 Cb 0.57 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.71 1mut h LYS 127 CO 0.02 0.94 0.00 0.54 -0.57 0.00 0.00 179.45 180.37 1mut n ARG 128 N -4.31 0.96 0.00 3.15 3.00 -1.25 -4.84 116.66 113.37 1mut n ARG 128 Ca 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.90 1mut n ARG 128 Cb 0.20 -1.13 0.00 0.00 0.00 0.00 0.00 32.46 31.53 1mut n ARG 128 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.63 177.52