#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mut n LYS 2 N 0.00 0.00 -3.59 0.03 4.76 -1.26 -4.72 118.16 113.38 1mut n LYS 2 Ca 0.00 0.00 -0.12 0.00 -2.87 0.00 0.00 58.31 55.32 1mut n LYS 2 Cb 0.00 0.00 -0.06 0.00 -1.84 0.00 0.00 35.03 33.13 1mut n LYS 2 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1mut s LYS 3 N 0.00 0.66 -0.22 1.97 1.02 -1.26 -4.75 119.74 117.16 1mut s LYS 3 Ca 0.00 0.33 -0.08 0.00 0.02 0.00 0.00 55.97 56.24 1mut s LYS 3 Cb 0.00 0.31 0.10 0.00 -0.52 0.00 0.00 37.83 37.72 1mut s LYS 3 CO 0.00 -0.17 0.47 -0.48 -0.92 0.00 0.00 175.35 174.25 1mut s LEU 4 N -0.69 -0.71 0.06 3.17 0.05 -1.26 -5.04 118.68 114.26 1mut s LEU 4 Ca -0.02 1.11 0.04 0.00 0.05 0.00 0.00 54.13 55.31 1mut s LEU 4 Cb -0.02 1.55 -0.03 0.00 -2.05 0.00 0.00 46.19 45.65 1mut s LEU 4 CO 0.01 -0.23 -0.11 -1.10 -0.55 0.00 0.00 176.35 174.37 1mut s GLN 5 N 2.58 0.71 0.35 1.48 -0.21 -1.26 -3.23 119.66 120.08 1mut s GLN 5 Ca -0.03 -0.90 0.08 0.00 0.02 0.00 0.00 55.36 54.52 1mut s GLN 5 Cb -0.12 -0.59 -0.07 0.00 1.00 0.00 0.00 33.01 33.24 1mut s GLN 5 CO -0.14 0.12 -0.04 0.42 -2.12 0.00 0.00 175.29 173.53 1mut s ILE 6 N -1.45 1.95 -0.24 1.08 1.01 -1.19 -2.41 121.20 119.95 1mut s ILE 6 Ca -0.04 -2.10 -0.02 0.00 0.00 0.00 0.00 60.65 58.49 1mut s ILE 6 Cb -0.09 -2.75 0.08 0.00 0.01 0.00 0.00 42.46 39.70 1mut s ILE 6 CO 0.01 -0.13 0.05 0.00 0.00 0.00 0.00 174.94 174.88 1mut s ALA 7 N -2.78 1.29 -0.61 9.38 0.00 -1.09 -3.95 121.76 124.00 1mut s ALA 7 Ca 0.33 -1.14 0.04 0.00 0.00 0.00 0.00 51.96 51.20 1mut s ALA 7 Cb 0.06 -1.38 0.15 0.00 0.00 0.00 0.00 23.12 21.96 1mut s ALA 7 CO 0.16 -1.37 0.39 0.54 0.00 0.00 0.00 175.76 175.48 1mut s VAL 8 N 1.73 2.52 -0.15 0.00 0.11 -1.25 -3.32 120.40 120.03 1mut s VAL 8 Ca 0.03 -3.76 -0.29 0.00 -2.93 0.00 0.00 61.98 55.03 1mut s VAL 8 Cb -0.17 -2.69 -0.04 0.00 -1.53 0.00 0.00 36.38 31.95 1mut s VAL 8 CO -0.15 -0.95 1.61 -0.83 -3.33 0.00 0.00 175.10 171.45 1mut s GLY 9 N -0.87 1.36 0.25 6.54 0.00 -1.26 -3.80 107.32 109.53 1mut s GLY 9 Ca 0.22 0.65 -0.04 0.00 0.00 0.00 0.00 44.72 45.55 1mut s GLY 9 CO -0.11 2.99 0.29 1.39 0.00 0.00 0.00 173.10 177.66 1mut n ILE 10 N 5.98 0.00 -3.86 0.90 -0.00 0.09 -4.39 119.36 118.08 1mut n ILE 10 Ca 0.18 -0.19 -0.11 0.00 -0.00 0.00 0.00 62.75 62.63 1mut n ILE 10 Cb 0.44 -1.59 -0.10 0.00 -0.00 0.00 0.00 39.64 38.39 1mut n ILE 10 CO 0.00 0.00 0.00 -0.63 -0.00 0.00 0.00 176.55 175.92 1mut s ILE 11 N -1.60 0.08 -0.13 1.39 1.01 -1.26 -3.28 121.20 117.41 1mut s ILE 11 Ca 0.17 -0.65 -0.07 0.00 0.00 0.00 0.00 60.65 60.10 1mut s ILE 11 Cb -0.01 -0.44 0.06 0.00 0.01 0.00 0.00 42.46 42.08 1mut s ILE 11 CO 0.12 -0.36 0.31 -0.60 0.00 0.00 0.00 174.94 174.42 1mut s ARG 12 N -1.32 0.27 0.00 2.79 3.52 -1.26 -1.47 118.95 121.48 1mut s ARG 12 Ca -0.14 0.67 0.00 0.00 -0.13 0.00 0.00 55.73 56.13 1mut s ARG 12 Cb -0.07 -0.05 0.00 0.00 -1.56 0.00 0.00 34.95 33.26 1mut s ARG 12 CO 0.02 -0.18 0.00 0.09 -0.81 0.00 0.00 175.30 174.42 1mut n ASN 13 N 4.44 0.00 -0.22 -2.12 3.02 -1.07 -3.44 115.26 115.87 1mut n ASN 13 Ca -0.22 -0.07 0.12 0.00 -0.03 0.00 0.00 54.58 54.39 1mut n ASN 13 Cb 0.53 0.00 0.30 0.00 -0.61 0.00 0.00 39.78 40.00 1mut n ASN 13 CO 0.00 0.00 0.00 1.21 -2.62 0.00 0.00 177.26 175.85 1mut n GLU 14 N -0.07 0.70 -0.16 3.52 2.13 -1.26 -3.60 120.64 121.90 1mut n GLU 14 Ca 0.00 -0.44 0.03 0.00 0.66 0.00 0.00 57.16 57.40 1mut n GLU 14 Cb 0.00 -1.49 0.10 0.00 0.27 0.00 0.00 31.44 30.31 1mut n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1mut n ASN 15 N -0.77 1.58 -3.53 4.31 2.85 -1.26 -4.86 115.26 113.58 1mut n ASN 15 Ca 0.10 -2.11 -0.19 0.00 -0.11 0.00 0.00 54.58 52.27 1mut n ASN 15 Cb 0.36 -0.32 0.07 0.00 1.24 0.00 0.00 39.78 41.13 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 -2.55 -4.13 1.20 5.15 -1.24 -4.89 115.26 108.91 1mut n ASN 16 Ca 0.07 -0.66 -0.16 0.00 -0.60 0.00 0.00 54.58 53.23 1mut n ASN 16 Cb 0.32 -4.83 -0.10 0.00 -0.53 0.00 0.00 39.78 34.63 1mut n ASN 16 CO 0.00 0.00 0.00 -1.83 1.40 0.00 0.00 177.26 176.83 1mut s GLU 17 N -5.68 1.42 0.19 1.20 -1.05 -1.26 -0.95 118.70 112.58 1mut s GLU 17 Ca 0.11 -1.78 0.08 0.00 -0.15 0.00 0.00 54.97 53.23 1mut s GLU 17 Cb -0.05 -0.03 -0.04 0.00 -0.44 0.00 0.00 34.13 33.57 1mut s GLU 17 CO 0.75 -0.39 -0.17 0.42 0.95 0.00 0.00 175.26 176.83 1mut s ILE 18 N -3.81 1.83 -0.90 1.83 1.01 -0.86 -2.59 121.20 117.72 1mut s ILE 18 Ca 0.38 -2.08 -0.05 0.00 0.00 0.00 0.00 60.65 58.89 1mut s ILE 18 Cb 0.06 -1.96 0.23 0.00 0.01 0.00 0.00 42.46 40.80 1mut s ILE 18 CO 0.15 -0.45 0.81 0.12 0.00 0.00 0.00 174.94 175.57 1mut s PHE 19 N -2.49 3.90 0.37 3.97 5.36 -0.54 -0.70 117.98 127.85 1mut s PHE 19 Ca 0.20 -2.77 -0.06 0.00 -0.96 0.00 0.00 56.93 53.34 1mut s PHE 19 Cb -0.04 -3.46 0.09 0.00 -0.34 0.00 0.00 43.02 39.27 1mut s PHE 19 CO 0.07 -0.84 0.50 1.51 -1.46 0.00 0.00 175.22 175.00 1mut n ILE 20 N 2.81 0.00 -4.43 3.12 0.13 -0.15 -4.38 119.36 116.46 1mut n ILE 20 Ca 0.19 -0.36 -0.20 0.00 -1.10 0.00 0.00 62.75 61.27 1mut n ILE 20 Cb 0.39 -1.80 -0.14 0.00 -0.84 0.00 0.00 39.64 37.25 1mut n ILE 20 CO 0.00 0.00 0.00 -0.89 2.80 0.00 0.00 176.55 178.46 1mut s THR 21 N -2.09 0.99 0.09 9.51 2.01 -1.24 -1.42 115.64 123.49 1mut s THR 21 Ca 0.28 -0.74 -0.04 0.00 0.31 0.00 0.00 61.69 61.51 1mut s THR 21 Cb -0.01 -0.87 -0.03 0.00 0.01 0.00 0.00 72.50 71.61 1mut s THR 21 CO 0.20 0.13 0.07 -0.60 -0.69 0.00 0.00 174.62 173.73 1mut s ARG 22 N -0.70 0.79 -1.04 4.92 3.52 -0.97 -2.45 118.95 123.02 1mut s ARG 22 Ca 0.03 -1.20 -0.07 0.00 -0.13 0.00 0.00 55.73 54.36 1mut s ARG 22 Cb -0.06 0.27 -0.02 0.00 -1.56 0.00 0.00 34.95 33.57 1mut s ARG 22 CO 0.00 -0.21 2.85 2.89 -0.81 0.00 0.00 175.30 180.02 1mut n ARG 23 N -0.01 3.50 -1.42 5.12 1.85 -1.26 -3.72 116.66 120.72 1mut n ARG 23 Ca -0.12 -2.46 0.19 0.00 -1.00 0.00 0.00 57.85 54.46 1mut n ARG 23 Cb 0.62 -2.49 -0.05 0.00 -1.05 0.00 0.00 32.46 29.49 1mut n ARG 23 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1mut n ALA 24 N 2.27 -3.74 -0.73 2.89 0.00 -1.26 -4.97 120.51 114.98 1mut n ALA 24 Ca 0.62 0.53 0.08 0.00 0.00 0.00 0.00 53.44 54.67 1mut n ALA 24 Cb 0.41 -1.33 -0.02 0.00 0.00 0.00 0.00 19.45 18.51 1mut n ALA 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1mut n ALA 25 N -2.61 -1.47 -3.89 0.00 0.00 -1.26 -4.72 120.51 106.56 1mut n ALA 25 Ca -0.01 0.18 -0.30 0.00 0.00 0.00 0.00 53.44 53.31 1mut n ALA 25 Cb 0.67 -0.51 -0.15 0.00 0.00 0.00 0.00 19.45 19.46 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 -4.62 4.41 0.14 0.00 -1.08 -1.26 -5.08 116.67 109.18 1mut s ASP 26 Ca 0.00 -2.02 -0.31 0.00 -0.52 0.00 0.00 52.55 49.70 1mut s ASP 26 Cb 0.00 -1.31 -0.09 0.00 -1.46 0.00 0.00 42.92 40.06 1mut s ASP 26 CO 0.00 -0.38 1.48 0.00 0.52 0.00 0.00 175.17 176.79 1mut s ALA 27 N 1.10 3.69 0.93 3.66 0.00 -1.26 -5.01 121.76 124.87 1mut s ALA 27 Ca 0.11 1.25 0.00 0.00 0.00 0.00 0.00 51.96 53.32 1mut s ALA 27 Cb -0.19 -3.58 0.00 0.00 0.00 0.00 0.00 23.12 19.35 1mut s ALA 27 CO -0.14 -0.71 0.00 1.58 0.00 0.00 0.00 175.76 176.49 1mut n HIS 28 N 4.01 0.00 0.30 0.00 -0.00 -1.26 -4.79 115.22 113.47 1mut n HIS 28 Ca 0.13 0.00 0.17 0.00 0.46 0.00 0.00 57.72 58.47 1mut n HIS 28 Cb 0.40 0.00 0.78 0.00 -0.12 0.00 0.00 29.99 31.06 1mut n HIS 28 CO 0.00 0.00 0.00 0.52 0.46 0.00 0.00 176.34 177.32 1mut h MET 29 N 0.00 0.00 0.00 1.57 2.86 -2.00 -3.42 114.93 113.93 1mut h MET 29 Ca 0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1mut h MET 29 Cb 0.00 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.66 1mut h MET 29 CO 0.00 0.00 0.00 0.00 1.06 0.00 0.00 176.91 177.97 1mut n ALA 30 N -1.95 0.00 -0.29 6.32 0.00 -1.26 -4.52 120.51 118.80 1mut n ALA 30 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.43 1mut n ALA 30 Cb 0.16 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.61 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 0.00 -1.23 -3.86 0.00 5.03 -1.26 -4.84 115.26 109.10 1mut n ASN 31 Ca 0.00 0.00 -0.12 0.00 0.87 0.00 0.00 54.58 55.33 1mut n ASN 31 Cb 0.00 0.00 -0.14 0.00 -1.02 0.00 0.00 39.78 38.62 1mut n ASN 31 CO 0.00 0.00 0.00 -1.59 -1.83 0.00 0.00 177.26 173.84 1mut s LYS 32 N 0.00 0.02 0.25 3.52 0.00 -1.26 -4.76 119.74 117.51 1mut s LYS 32 Ca 0.00 0.04 0.03 0.00 0.00 0.00 0.00 55.97 56.04 1mut s LYS 32 Cb 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 37.83 37.85 1mut s LYS 32 CO 0.00 -0.01 0.25 1.28 0.00 0.00 0.00 175.35 176.87 1mut n LEU 33 N 3.15 0.00 0.00 2.77 4.77 0.37 -4.78 117.00 123.28 1mut n LEU 33 Ca -0.13 -1.21 0.00 0.00 -0.03 0.00 0.00 56.01 54.64 1mut n LEU 33 Cb 0.59 -0.09 0.00 0.00 -2.33 0.00 0.00 43.42 41.59 1mut n LEU 33 CO 0.25 -0.48 0.00 1.21 -1.33 0.00 0.00 177.39 177.04 1mut n GLU 34 N -1.28 0.00 -3.68 3.23 2.13 -1.02 -3.92 120.64 116.09 1mut n GLU 34 Ca 0.02 0.00 -0.14 0.00 0.66 0.00 0.00 57.16 57.71 1mut n GLU 34 Cb 0.27 0.00 -0.07 0.00 0.27 0.00 0.00 31.44 31.91 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 -2.45 -0.28 0.00 4.31 0.40 -1.26 -3.67 117.98 115.03 1mut s PHE 35 Ca 0.00 0.34 0.00 0.00 -0.60 0.00 0.00 56.93 56.67 1mut s PHE 35 Cb 0.00 0.19 0.00 0.00 0.51 0.00 0.00 43.02 43.72 1mut s PHE 35 CO 0.00 -0.51 0.00 -0.35 0.70 0.00 0.00 175.22 175.06 1mut n PRO 36 N 0.82 1.93 0.00 0.24 -0.04 -1.26 -4.95 135.00 131.74 1mut n PRO 36 Ca -0.20 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.26 1mut n PRO 36 Cb 0.58 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 34.04 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 0.77 -0.25 0.03 0.55 0.00 -1.25 -4.44 105.19 100.61 1mut n GLY 37 Ca 0.00 -1.88 0.00 0.00 0.00 0.00 0.00 46.02 44.14 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 -0.37 0.07 3.74 -0.02 0.00 -1.21 -4.85 105.19 102.57 1mut n GLY 38 Ca 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 46.02 45.94 1mut n GLY 38 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1mut s LYS 39 N -1.06 1.14 -0.07 1.61 2.20 -1.26 -4.68 119.74 117.62 1mut s LYS 39 Ca 0.00 -0.63 -0.00 0.00 -0.36 0.00 0.00 55.97 54.98 1mut s LYS 39 Cb 0.00 0.39 0.02 0.00 -1.51 0.00 0.00 37.83 36.73 1mut s LYS 39 CO 0.00 -0.52 -0.04 -1.50 -0.36 0.00 0.00 175.35 172.93 1mut s ILE 40 N -3.23 0.59 0.02 5.43 2.07 -1.01 -2.68 121.20 122.39 1mut s ILE 40 Ca 0.12 -0.07 -0.30 0.00 -1.41 0.00 0.00 60.65 59.00 1mut s ILE 40 Cb -0.01 -0.66 -0.04 0.00 0.13 0.00 0.00 42.46 41.88 1mut s ILE 40 CO 0.02 0.27 0.97 -1.61 -1.91 0.00 0.00 174.94 172.67 1mut s GLU 41 N 1.48 4.58 -0.71 3.50 2.02 -1.26 -4.87 118.70 123.43 1mut s GLU 41 Ca -0.02 1.40 0.04 0.00 0.02 0.00 0.00 54.97 56.42 1mut s GLU 41 Cb -0.13 -3.44 0.24 0.00 0.10 0.00 0.00 34.13 30.90 1mut s GLU 41 CO -0.03 0.01 0.79 -0.12 0.02 0.00 0.00 175.26 175.92 1mut n MET 42 N 3.68 2.64 0.00 1.61 1.56 -1.26 -4.64 117.12 120.71 1mut n MET 42 Ca 0.05 -4.63 0.00 0.00 -0.27 0.00 0.00 57.70 52.85 1mut n MET 42 Cb 0.51 -2.30 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 1.15 -0.11 1.78 -5.12 0.00 -1.26 -4.99 105.19 96.65 1mut n GLY 43 Ca 0.27 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.29 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 -0.03 0.00 -3.89 1.61 1.02 -1.26 -5.17 120.64 112.92 1mut n GLU 44 Ca 0.00 0.00 -0.09 0.00 -0.02 0.00 0.00 57.16 57.05 1mut n GLU 44 Cb 0.18 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 31.56 1mut n GLU 44 CO 0.00 0.00 0.00 -0.08 1.18 0.00 0.00 177.13 178.23 1mut s THR 45 N -0.89 0.01 0.34 2.62 -1.32 -1.26 -5.04 115.64 110.09 1mut s THR 45 Ca 0.00 -1.13 0.17 0.00 -1.21 0.00 0.00 61.69 59.53 1mut s THR 45 Cb 0.00 -1.95 0.15 0.00 -1.51 0.00 0.00 72.50 69.18 1mut s THR 45 CO 0.00 -0.05 1.86 1.55 -2.21 0.00 0.00 174.62 175.77 1mut h PRO 46 N 2.19 0.00 0.00 7.08 0.13 -2.00 -2.94 132.00 136.46 1mut h PRO 46 Ca -0.25 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.88 1mut h PRO 46 Cb 1.25 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.38 1mut h PRO 46 CO 0.34 0.31 -0.00 0.93 -0.23 0.00 0.00 178.00 179.35 1mut h GLU 47 N 0.00 -0.00 -1.35 0.86 3.07 -1.96 -3.30 114.58 111.89 1mut h GLU 47 Ca -0.00 0.00 0.45 0.00 -0.50 0.00 0.00 59.36 59.30 1mut h GLU 47 Cb 0.63 0.00 -0.11 0.00 -0.84 0.00 0.00 28.75 28.43 1mut h GLU 47 CO 0.04 -0.00 0.90 0.94 -1.40 0.00 0.00 179.01 179.49 1mut n GLN 48 N -2.07 -0.02 0.04 2.33 7.27 -1.25 -0.73 117.38 122.95 1mut n GLN 48 Ca -0.00 1.08 -0.04 0.00 0.07 0.00 0.00 57.00 58.11 1mut n GLN 48 Cb 0.00 -2.20 -0.02 0.00 2.41 0.00 0.00 30.24 30.42 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 1.29 -0.73 0.15 1.69 0.00 -1.59 -2.50 119.26 117.57 1mut h ALA 49 Ca 0.80 -0.03 -0.22 0.00 0.00 0.00 0.00 54.91 55.45 1mut h ALA 49 Cb 2.72 0.48 0.02 0.00 0.00 0.00 0.00 17.79 21.01 1mut h ALA 49 CO -0.32 -0.75 -0.99 -0.24 0.00 0.00 0.00 179.25 176.94 1mut h VAL 50 N -0.20 1.41 -0.84 0.00 3.04 -1.01 -2.37 116.25 116.28 1mut h VAL 50 Ca -0.01 -2.54 0.18 0.00 -1.01 0.00 0.00 66.70 63.33 1mut h VAL 50 Cb 0.19 3.11 -0.16 0.00 -2.01 0.00 0.00 31.29 32.42 1mut h VAL 50 CO -0.05 0.73 -0.12 1.62 -1.01 0.00 0.00 177.57 178.74 1mut h VAL 51 N -0.30 0.19 0.00 1.51 3.04 -1.26 0.49 116.25 119.91 1mut h VAL 51 Ca -0.18 -0.01 -0.14 0.00 -1.01 0.00 0.00 66.70 65.36 1mut h VAL 51 Cb 1.73 0.16 -0.02 0.00 -2.01 0.00 0.00 31.29 31.14 1mut h VAL 51 CO 0.15 0.01 -0.73 -0.09 -1.01 0.00 0.00 177.57 175.90 1mut h ARG 52 N 0.03 0.00 0.10 4.17 2.43 -1.56 -3.17 114.38 116.38 1mut h ARG 52 Ca 0.43 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.60 1mut h ARG 52 Cb 0.73 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.29 1mut h ARG 52 CO -0.82 0.57 -0.05 0.93 -1.51 0.00 0.00 179.97 179.09 1mut h GLU 53 N 0.00 -0.13 -0.93 0.20 4.39 0.44 -2.39 114.58 116.15 1mut h GLU 53 Ca -0.03 0.01 0.14 0.00 0.34 0.00 0.00 59.36 59.82 1mut h GLU 53 Cb 1.49 0.03 -0.08 0.00 -0.10 0.00 0.00 28.75 30.09 1mut h GLU 53 CO 0.08 -0.09 0.59 -0.07 -1.16 0.00 0.00 179.01 178.36 1mut h LEU 54 N -0.31 0.74 -1.06 1.33 3.38 -1.20 -0.13 115.31 118.05 1mut h LEU 54 Ca -0.01 0.05 -0.09 0.00 0.09 0.00 0.00 57.88 57.91 1mut h LEU 54 Cb 0.10 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 1mut h LEU 54 CO 0.02 0.38 -0.35 0.06 0.09 0.00 0.00 178.44 178.64 1mut h GLN 55 N 0.79 0.22 0.00 1.13 3.07 -1.65 -1.88 115.11 116.78 1mut h GLN 55 Ca 0.47 -0.09 0.00 0.00 0.09 0.00 0.00 58.65 59.12 1mut h GLN 55 Cb 0.66 -0.01 0.00 0.00 0.08 0.00 0.00 27.48 28.21 1mut h GLN 55 CO -0.23 0.54 0.00 -0.85 0.09 0.00 0.00 178.83 178.38 1mut n GLU 56 N -4.08 0.49 -0.12 0.06 0.28 -0.10 0.47 120.64 117.65 1mut n GLU 56 Ca -0.01 0.02 -0.26 0.00 -0.16 0.00 0.00 57.16 56.75 1mut n GLU 56 Cb 0.43 -1.50 -0.11 0.00 1.43 0.00 0.00 31.44 31.69 1mut n GLU 56 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 1mut n GLU 57 N -1.23 0.59 -0.03 3.44 0.00 -0.74 -4.73 120.64 117.94 1mut n GLU 57 Ca 0.15 0.39 -0.03 0.00 0.00 0.00 0.00 57.16 57.67 1mut n GLU 57 Cb 0.20 -1.61 -0.05 0.00 0.00 0.00 0.00 31.44 29.99 1mut n GLU 57 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.13 178.68 1mut n VAL 58 N -4.26 0.41 -1.85 6.31 3.14 -1.03 -5.09 118.33 115.97 1mut n VAL 58 Ca -0.44 -0.26 -0.00 0.00 -2.96 0.00 0.00 64.34 60.68 1mut n VAL 58 Cb 0.81 -0.84 -0.00 0.00 -1.06 0.00 0.00 33.84 32.75 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 2.63 -3.27 3.73 7.55 0.00 0.18 -4.74 105.19 111.27 1mut n GLY 59 Ca -0.10 -0.04 -0.25 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.47 2.22 0.00 -0.61 -1.09 -1.26 -4.25 121.20 115.74 1mut s ILE 60 Ca -0.00 -1.73 0.00 0.00 -2.23 0.00 0.00 60.65 56.69 1mut s ILE 60 Cb 0.00 -2.95 0.00 0.00 -1.58 0.00 0.00 42.46 37.93 1mut s ILE 60 CO 0.23 0.00 0.00 0.35 -1.23 0.00 0.00 174.94 174.29 1mut n THR 61 N -1.23 0.00 -0.39 2.92 -2.24 -1.26 -4.75 114.28 107.33 1mut n THR 61 Ca -0.02 0.04 -0.01 0.00 -2.27 0.00 0.00 64.05 61.80 1mut n THR 61 Cb 0.65 -1.03 -0.01 0.00 -2.10 0.00 0.00 70.33 67.84 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 -2.44 0.79 -1.39 -0.78 -0.04 -1.26 -4.67 135.00 125.21 1mut n PRO 62 Ca 0.00 -0.05 -0.37 0.00 -0.04 0.00 0.00 63.50 63.04 1mut n PRO 62 Cb 0.00 -1.18 -0.04 0.00 -0.04 0.00 0.00 33.50 32.24 1mut n PRO 62 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1mut n GLN 63 N 1.70 3.69 -1.98 0.54 10.64 -1.16 -1.14 117.38 129.67 1mut n GLN 63 Ca 0.02 -2.30 -0.42 0.00 -1.83 0.00 0.00 57.00 52.47 1mut n GLN 63 Cb 0.39 -2.70 -0.03 0.00 -0.86 0.00 0.00 30.24 27.04 1mut n GLN 63 CO 0.00 0.00 0.00 -1.58 -1.83 0.00 0.00 177.06 173.65 1mut s HIS 64 N 1.53 2.67 0.27 2.61 2.46 -0.94 -4.87 115.29 119.01 1mut s HIS 64 Ca 0.67 0.49 0.00 0.00 0.47 0.00 0.00 55.06 56.69 1mut s HIS 64 Cb 0.19 -3.90 -0.00 0.00 -0.13 0.00 0.00 32.58 28.74 1mut s HIS 64 CO -0.06 -3.50 0.34 1.97 -2.47 0.00 0.00 174.74 171.01 1mut n PHE 65 N 5.09 -1.08 -3.60 3.88 -1.74 -1.26 -1.03 117.46 117.72 1mut n PHE 65 Ca 0.15 -1.89 -0.14 0.00 -0.56 0.00 0.00 57.45 55.01 1mut n PHE 65 Cb 0.40 0.38 -0.07 0.00 1.52 0.00 0.00 39.48 41.72 1mut n PHE 65 CO 0.00 0.00 0.00 -1.12 -0.56 0.00 0.00 176.76 175.08 1mut s SER 66 N -2.70 -0.65 -0.72 5.98 0.01 -1.08 -4.97 113.70 109.57 1mut s SER 66 Ca 0.24 1.09 -0.26 0.00 1.31 0.00 0.00 55.95 58.33 1mut s SER 66 Cb -0.00 1.04 -0.02 0.00 0.21 0.00 0.00 66.02 67.25 1mut s SER 66 CO 0.17 -0.34 1.79 -0.22 0.41 0.00 0.00 173.24 175.05 1mut s LEU 67 N -0.19 3.25 0.00 2.44 2.96 -1.26 -2.56 118.68 123.32 1mut s LEU 67 Ca -0.03 -0.08 0.00 0.00 -0.22 0.00 0.00 54.13 53.80 1mut s LEU 67 Cb -0.03 -2.54 0.00 0.00 0.50 0.00 0.00 46.19 44.12 1mut s LEU 67 CO 0.03 -2.36 0.60 0.33 -1.32 0.00 0.00 176.35 173.63 1mut n PHE 68 N 12.46 0.00 -3.65 5.38 7.35 -1.06 -4.77 117.46 133.17 1mut n PHE 68 Ca 0.24 0.00 -0.05 0.00 -0.76 0.00 0.00 57.45 56.88 1mut n PHE 68 Cb 0.50 -0.10 -0.06 0.00 0.35 0.00 0.00 39.48 40.17 1mut n PHE 68 CO 0.00 0.00 0.00 -2.00 -0.76 0.00 0.00 176.76 174.00 1mut s GLU 69 N -1.41 0.61 0.27 -4.13 2.56 -1.25 -5.06 118.70 110.29 1mut s GLU 69 Ca 0.00 1.28 -0.08 0.00 0.00 0.00 0.00 54.97 56.17 1mut s GLU 69 Cb 0.00 0.45 -0.07 0.00 2.00 0.00 0.00 34.13 36.51 1mut s GLU 69 CO 0.00 -0.18 0.58 -1.59 -0.56 0.00 0.00 175.26 173.51 1mut s LYS 70 N 2.21 3.75 0.00 4.30 -2.85 -1.26 -4.03 119.74 121.86 1mut s LYS 70 Ca -0.08 0.23 0.00 0.00 -1.00 0.00 0.00 55.97 55.12 1mut s LYS 70 Cb -0.09 -2.61 0.00 0.00 -2.06 0.00 0.00 37.83 33.07 1mut s LYS 70 CO -0.19 0.24 0.00 1.47 0.10 0.00 0.00 175.35 176.97 1mut n LEU 71 N -0.52 0.00 -3.50 2.77 -0.00 -1.09 -4.95 117.00 109.70 1mut n LEU 71 Ca 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 56.01 55.90 1mut n LEU 71 Cb 0.53 0.00 -0.02 0.00 -0.00 0.00 0.00 43.42 43.93 1mut n LEU 71 CO 0.46 -0.06 0.42 -1.83 -0.00 0.00 0.00 177.39 176.37 1mut s GLU 72 N -1.08 1.37 -0.21 1.47 1.03 -1.26 -3.78 118.70 116.24 1mut s GLU 72 Ca 0.00 -0.57 -0.11 0.00 0.03 0.00 0.00 54.97 54.33 1mut s GLU 72 Cb 0.00 0.59 0.08 0.00 -0.80 0.00 0.00 34.13 34.00 1mut s GLU 72 CO 0.00 -0.61 0.50 -0.47 -1.33 0.00 0.00 175.26 173.35 1mut s TYR 73 N -3.78 -0.82 -0.26 4.83 6.14 -0.70 -4.98 117.35 117.78 1mut s TYR 73 Ca 0.03 1.63 -0.11 0.00 0.64 0.00 0.00 57.07 59.26 1mut s TYR 73 Cb -0.02 0.41 -0.05 0.00 0.42 0.00 0.00 41.96 42.72 1mut s TYR 73 CO -0.09 -0.44 0.18 -2.00 0.64 0.00 0.00 175.55 173.84 1mut s GLU 74 N 1.82 4.01 0.88 4.97 -6.30 -1.26 -1.05 118.70 121.77 1mut s GLU 74 Ca -0.08 -0.29 -0.11 0.00 -2.50 0.00 0.00 54.97 52.00 1mut s GLU 74 Cb -0.09 -3.61 0.18 0.00 0.00 0.00 0.00 34.13 30.61 1mut s GLU 74 CO -0.15 -0.07 1.21 -0.06 0.02 0.00 0.00 175.26 176.21 1mut s PHE 75 N 1.45 1.58 -0.78 5.30 0.40 -0.72 -4.89 117.98 120.33 1mut s PHE 75 Ca 0.07 0.11 0.01 0.00 -0.60 0.00 0.00 56.93 56.53 1mut s PHE 75 Cb -0.15 -3.74 0.08 0.00 0.51 0.00 0.00 43.02 39.72 1mut s PHE 75 CO 0.08 -2.34 0.97 -2.30 0.70 0.00 0.00 175.22 172.33 1mut n PRO 76 N -3.46 0.01 0.00 0.24 -0.02 -1.26 -3.59 135.00 126.92 1mut n PRO 76 Ca 0.15 0.43 0.00 0.00 -2.02 0.00 0.00 63.50 62.07 1mut n PRO 76 Cb 0.60 -1.62 0.00 0.00 -0.02 0.00 0.00 33.50 32.46 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 -1.48 0.00 -2.21 2.55 -0.08 -1.26 -5.10 116.55 108.97 1mut n ASP 77 Ca -0.00 -0.61 -0.07 0.00 -1.51 0.00 0.00 54.79 52.60 1mut n ASP 77 Cb 0.09 0.00 -0.02 0.00 2.34 0.00 0.00 41.12 43.53 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 1.05 -3.67 -0.67 1.85 -1.24 -3.28 116.66 110.70 1mut n ARG 78 Ca 0.00 -0.87 -0.29 0.00 -1.00 0.00 0.00 57.85 55.68 1mut n ARG 78 Cb 0.15 0.42 -0.13 0.00 -1.05 0.00 0.00 32.46 31.85 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 -1.81 1.69 -0.66 2.89 3.76 -1.26 -1.75 115.29 118.15 1mut s HIS 79 Ca 0.04 -2.14 -0.26 0.00 -0.15 0.00 0.00 55.06 52.55 1mut s HIS 79 Cb 0.00 -1.67 0.04 0.00 1.11 0.00 0.00 32.58 32.05 1mut s HIS 79 CO 0.03 -0.81 1.17 0.42 -0.85 0.00 0.00 174.74 174.70 1mut s ILE 80 N 0.74 3.97 -0.19 0.60 1.01 -0.22 -4.04 121.20 123.07 1mut s ILE 80 Ca 0.16 0.44 -0.05 0.00 0.00 0.00 0.00 60.65 61.20 1mut s ILE 80 Cb -0.23 -4.79 -0.03 0.00 0.01 0.00 0.00 42.46 37.43 1mut s ILE 80 CO -0.04 -1.57 -0.00 -0.89 0.00 0.00 0.00 174.94 172.44 1mut s THR 81 N 5.07 4.01 0.13 2.92 2.01 -1.20 -1.73 115.64 126.85 1mut s THR 81 Ca 0.35 -0.30 0.11 0.00 0.31 0.00 0.00 61.69 62.16 1mut s THR 81 Cb -0.10 -2.80 -0.04 0.00 0.01 0.00 0.00 72.50 69.57 1mut s THR 81 CO 0.18 0.44 -0.27 -0.22 -0.69 0.00 0.00 174.62 174.07 1mut s LEU 82 N 0.83 2.32 0.12 4.42 0.20 -1.25 -3.17 118.68 122.15 1mut s LEU 82 Ca 0.01 -0.75 0.11 0.00 0.69 0.00 0.00 54.13 54.19 1mut s LEU 82 Cb -0.14 -1.20 -0.04 0.00 -0.43 0.00 0.00 46.19 44.38 1mut s LEU 82 CO 0.02 0.17 -0.27 0.26 -0.29 0.00 0.00 176.35 176.24 1mut s TRP 83 N -1.07 2.31 -0.53 5.38 0.52 -1.25 -2.67 118.94 121.62 1mut s TRP 83 Ca 0.14 -0.39 -0.02 0.00 0.02 0.00 0.00 56.10 55.85 1mut s TRP 83 Cb -0.10 -1.27 0.14 0.00 -1.15 0.00 0.00 33.47 31.09 1mut s TRP 83 CO 0.06 0.30 0.33 -0.06 0.02 0.00 0.00 176.95 177.60 1mut s PHE 84 N -1.02 3.47 -0.93 -1.98 0.40 -1.26 -3.86 117.98 112.81 1mut s PHE 84 Ca 0.14 -2.63 -0.19 0.00 -0.60 0.00 0.00 56.93 53.64 1mut s PHE 84 Cb -0.10 -3.18 0.12 0.00 0.51 0.00 0.00 43.02 40.37 1mut s PHE 84 CO 0.05 -0.89 1.15 -1.58 0.70 0.00 0.00 175.22 174.66 1mut s TRP 85 N 0.42 3.04 -0.28 0.36 0.52 -1.25 -2.56 118.94 119.19 1mut s TRP 85 Ca 0.13 -1.31 -0.29 0.00 0.02 0.00 0.00 56.10 54.66 1mut s TRP 85 Cb -0.22 -4.32 0.01 0.00 -1.15 0.00 0.00 33.47 27.79 1mut s TRP 85 CO -0.04 -1.54 1.10 -1.17 0.02 0.00 0.00 176.95 175.33 1mut s LEU 86 N 2.96 3.99 0.00 2.99 2.96 -1.06 -0.73 118.68 129.79 1mut s LEU 86 Ca 0.34 1.19 0.00 0.00 -0.22 0.00 0.00 54.13 55.44 1mut s LEU 86 Cb -0.05 -3.54 0.00 0.00 0.50 0.00 0.00 46.19 43.10 1mut s LEU 86 CO -0.09 -0.84 0.00 1.33 -1.32 0.00 0.00 176.35 175.43 1mut n VAL 87 N 5.73 0.00 0.00 1.68 0.24 -1.20 -2.64 118.33 122.13 1mut n VAL 87 Ca 0.12 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.42 1mut n VAL 87 Cb 0.47 -1.58 0.00 0.00 -1.47 0.00 0.00 33.84 31.26 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 -0.15 0.00 -3.95 7.34 1.02 -0.20 -4.04 120.64 120.66 1mut n GLU 88 Ca 0.00 0.00 -0.09 0.00 -0.02 0.00 0.00 57.16 57.05 1mut n GLU 88 Cb 0.00 -0.31 -0.07 0.00 -0.02 0.00 0.00 31.44 31.04 1mut n GLU 88 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 1mut s ARG 89 N -1.00 1.10 0.00 3.49 0.52 -1.22 -3.83 118.95 118.01 1mut s ARG 89 Ca 0.00 -1.15 0.00 0.00 -0.52 0.00 0.00 55.73 54.06 1mut s ARG 89 Cb 0.00 0.37 0.00 0.00 0.52 0.00 0.00 34.95 35.84 1mut s ARG 89 CO 0.00 -0.39 0.00 -2.67 0.02 0.00 0.00 175.30 172.26 1mut n TRP 90 N -0.19 0.00 0.00 -0.53 2.14 -0.30 -2.22 117.44 116.35 1mut n TRP 90 Ca -0.09 0.00 0.00 0.00 2.07 0.00 0.00 57.50 59.48 1mut n TRP 90 Cb 0.63 0.00 0.00 0.00 -0.81 0.00 0.00 31.31 31.13 1mut n TRP 90 CO 0.00 0.00 0.00 -1.91 2.07 0.00 0.00 177.69 177.85 1mut n GLU 91 N -0.04 0.00 0.00 -2.67 2.13 -1.26 -4.81 120.64 113.99 1mut n GLU 91 Ca 0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 1mut n GLU 91 Cb 0.00 0.00 0.00 0.00 0.27 0.00 0.00 31.44 31.71 1mut n GLU 91 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1mut n GLY 92 N 4.69 0.00 3.34 8.31 0.00 -1.26 -4.68 105.19 115.58 1mut n GLY 92 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.85 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 1.36 0.00 1.61 2.02 -1.26 -5.07 118.70 117.36 1mut s GLU 93 Ca 0.00 -1.69 0.00 0.00 0.02 0.00 0.00 54.97 53.30 1mut s GLU 93 Cb 0.00 -0.61 0.00 0.00 0.10 0.00 0.00 34.13 33.62 1mut s GLU 93 CO 0.00 -0.11 0.00 -2.30 0.02 0.00 0.00 175.26 172.87 1mut n PRO 94 N -0.43 0.00 0.00 0.39 -0.01 -1.26 -4.63 135.00 129.06 1mut n PRO 94 Ca -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 63.50 63.44 1mut n PRO 94 Cb 0.64 -0.28 0.00 0.00 -0.01 0.00 0.00 33.50 33.85 1mut n PRO 94 CO 0.00 0.00 0.00 1.87 -0.01 0.00 0.00 175.50 177.36 1mut n TRP 95 N 0.00 0.00 0.00 6.00 -0.00 -1.26 -4.85 117.44 117.33 1mut n TRP 95 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.50 1mut n TRP 95 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.31 1mut n TRP 95 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 177.69 178.10 1mut n GLY 96 N 0.00 0.36 3.12 5.87 0.00 -1.26 -4.61 105.19 108.67 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 -0.86 -2.51 1.61 4.81 -1.26 -4.66 118.16 115.29 1mut n LYS 97 Ca 0.00 1.07 -0.29 0.00 -0.87 0.00 0.00 58.31 58.22 1mut n LYS 97 Cb 0.00 -1.14 -0.00 0.00 0.02 0.00 0.00 35.03 33.91 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 1.77 3.39 0.00 1.64 4.07 -1.26 -4.77 120.64 125.49 1mut n GLU 98 Ca -0.01 -4.47 0.00 0.00 -0.06 0.00 0.00 57.16 52.63 1mut n GLU 98 Cb 0.29 -2.26 0.00 0.00 -0.06 0.00 0.00 31.44 29.41 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 -0.42 0.66 3.05 8.31 0.00 -1.26 -5.04 105.19 110.48 1mut n GLY 99 Ca 0.40 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.12 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 -0.92 2.30 -0.19 1.61 -0.21 -1.26 -5.07 119.66 115.91 1mut s GLN 100 Ca 0.00 -0.58 -0.28 0.00 0.02 0.00 0.00 55.36 54.52 1mut s GLN 100 Cb 0.00 -2.01 -0.05 0.00 1.00 0.00 0.00 33.01 31.95 1mut s GLN 100 CO 0.00 -0.13 2.15 -2.14 -2.12 0.00 0.00 175.29 173.05 1mut s PRO 101 N 1.16 3.28 0.72 2.91 0.02 -1.24 -4.64 135.00 137.21 1mut s PRO 101 Ca -0.02 2.05 0.01 0.00 0.02 0.00 0.00 61.00 63.06 1mut s PRO 101 Cb -0.14 -4.33 0.14 0.00 0.02 0.00 0.00 34.50 30.19 1mut s PRO 101 CO -0.05 -1.94 0.99 0.41 -0.33 0.00 0.00 177.00 176.08 1mut n GLY 102 N 5.57 0.82 3.14 0.52 0.00 -1.26 -2.30 105.19 111.67 1mut n GLY 102 Ca 0.28 -2.06 -0.09 0.00 0.00 0.00 0.00 46.02 44.15 1mut n GLY 102 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1mut s GLU 103 N -5.08 0.78 -0.78 1.61 0.41 -0.51 -4.84 118.70 110.29 1mut s GLU 103 Ca 0.66 -1.32 -0.17 0.00 -0.41 0.00 0.00 54.97 53.73 1mut s GLU 103 Cb -0.04 0.03 0.15 0.00 -1.78 0.00 0.00 34.13 32.49 1mut s GLU 103 CO 0.44 -0.10 0.87 -1.58 -0.49 0.00 0.00 175.26 174.39 1mut s TRP 104 N -3.81 3.29 0.37 1.61 0.51 -1.25 -0.98 118.94 118.68 1mut s TRP 104 Ca 0.13 -1.45 -0.05 0.00 -2.12 0.00 0.00 56.10 52.60 1mut s TRP 104 Cb 0.07 -4.04 0.08 0.00 -0.81 0.00 0.00 33.47 28.77 1mut s TRP 104 CO -0.05 -1.26 0.50 -0.12 -0.51 0.00 0.00 176.95 175.51 1mut n MET 105 N 5.62 -0.35 -4.10 4.98 1.56 0.12 -4.77 117.12 120.18 1mut n MET 105 Ca 0.09 -0.87 -0.22 0.00 -0.27 0.00 0.00 57.70 56.43 1mut n MET 105 Cb 0.46 -0.49 -0.05 0.00 2.15 0.00 0.00 33.22 35.29 1mut n MET 105 CO 0.00 0.00 0.00 0.45 -0.73 0.00 0.00 175.97 175.69 1mut s SER 106 N -2.88 5.33 -0.60 6.12 0.15 -1.26 -2.02 113.70 118.54 1mut s SER 106 Ca 0.29 -0.35 0.01 0.00 0.70 0.00 0.00 55.95 56.61 1mut s SER 106 Cb -0.01 -1.25 0.41 0.00 -1.71 0.00 0.00 66.02 63.46 1mut s SER 106 CO 0.20 -0.08 1.64 -0.11 1.20 0.00 0.00 173.24 176.09 1mut n LEU 107 N -1.16 6.36 -1.56 3.45 7.94 -0.12 -4.59 117.00 127.32 1mut n LEU 107 Ca -0.07 -4.80 0.08 0.00 -1.11 0.00 0.00 56.01 50.11 1mut n LEU 107 Cb 0.58 -0.76 0.36 0.00 0.53 0.00 0.00 43.42 44.13 1mut n LEU 107 CO 0.43 1.88 0.82 0.52 -1.11 0.00 0.00 177.39 179.93 1mut n VAL 108 N -0.64 2.48 0.00 1.96 0.31 -1.26 -4.81 118.33 116.37 1mut n VAL 108 Ca 0.50 -1.50 0.00 0.00 -0.01 0.00 0.00 64.34 63.33 1mut n VAL 108 Cb 0.58 -0.20 0.00 0.00 -0.91 0.00 0.00 33.84 33.31 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 0.38 0.26 3.48 2.92 0.00 -1.26 -5.09 105.19 105.88 1mut n GLY 109 Ca 0.25 -0.26 -0.48 0.00 0.00 0.00 0.00 46.02 45.53 1mut n GLY 109 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1mut n LEU 110 N 0.00 -0.07 -4.40 0.99 4.77 -1.24 -4.85 117.00 112.19 1mut n LEU 110 Ca 0.00 1.15 -0.44 0.00 -0.03 0.00 0.00 56.01 56.69 1mut n LEU 110 Cb 0.00 -1.06 -0.04 0.00 -2.33 0.00 0.00 43.42 39.99 1mut n LEU 110 CO 0.00 -2.32 0.57 0.21 -1.33 0.00 0.00 177.39 174.51 1mut s ASN 111 N -0.72 6.24 0.58 -1.43 3.04 -1.26 -4.33 114.94 117.06 1mut s ASN 111 Ca 0.65 -1.40 0.35 0.00 0.04 0.00 0.00 52.86 52.51 1mut s ASN 111 Cb -0.88 -2.34 1.78 0.00 -1.54 0.00 0.00 41.25 38.27 1mut s ASN 111 CO 0.57 -1.19 2.16 0.00 -3.04 0.00 0.00 177.10 175.59 1mut h ALA 112 N 9.23 1.11 0.00 1.71 0.00 -1.88 -1.41 119.26 128.01 1mut h ALA 112 Ca -0.24 -0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.56 1mut h ALA 112 Cb 1.07 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.85 1mut h ALA 112 CO 1.12 0.05 -0.34 0.22 0.00 0.00 0.00 179.25 180.30 1mut h ASP 113 N 0.00 0.00 0.92 0.00 3.58 -1.94 -1.18 116.42 117.80 1mut h ASP 113 Ca -0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1mut h ASP 113 Cb 0.26 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.31 1mut h ASP 113 CO 0.01 0.34 0.00 -0.67 -2.88 0.00 0.00 179.24 176.03 1mut n ASP 114 N -3.82 0.00 -4.92 2.28 -0.08 -0.53 -4.76 116.55 104.72 1mut n ASP 114 Ca -0.01 0.50 -0.28 0.00 -1.51 0.00 0.00 54.79 53.49 1mut n ASP 114 Cb 0.41 -0.50 -0.03 0.00 2.34 0.00 0.00 41.12 43.34 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 -3.00 3.48 0.41 -0.67 0.08 -0.45 -0.48 117.98 117.35 1mut s PHE 115 Ca 0.13 0.51 -0.25 0.00 0.12 0.00 0.00 56.93 57.45 1mut s PHE 115 Cb 0.18 -2.00 -0.08 0.00 -0.57 0.00 0.00 43.02 40.54 1mut s PHE 115 CO 0.49 0.24 1.14 -1.25 -0.10 0.00 0.00 175.22 175.74 1mut s PRO 116 N -3.52 4.05 -0.21 0.24 0.05 -1.25 -4.64 135.00 129.71 1mut s PRO 116 Ca 0.42 1.76 -0.29 0.00 0.05 0.00 0.00 61.00 62.94 1mut s PRO 116 Cb -0.11 -2.62 -0.04 0.00 0.05 0.00 0.00 34.50 31.78 1mut s PRO 116 CO 0.30 -0.30 1.92 -1.25 0.05 0.00 0.00 177.00 177.71 1mut s PRO 117 N -2.37 3.50 0.00 0.56 0.04 -1.26 -3.90 135.00 131.57 1mut s PRO 117 Ca 0.58 1.86 0.00 0.00 0.04 0.00 0.00 61.00 63.48 1mut s PRO 117 Cb -0.29 -4.21 0.00 0.00 0.04 0.00 0.00 34.50 30.05 1mut s PRO 117 CO 0.36 -1.66 0.00 0.00 0.04 0.00 0.00 177.00 175.73 1mut n ALA 118 N 9.88 0.00 -2.25 8.56 0.00 -1.26 -5.00 120.51 130.44 1mut n ALA 118 Ca 0.24 0.00 -0.26 0.00 0.00 0.00 0.00 53.44 53.42 1mut n ALA 118 Cb 0.45 0.00 0.01 0.00 0.00 0.00 0.00 19.45 19.91 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 4.85 0.08 0.00 3.02 -1.25 -4.81 115.26 117.15 1mut n ASN 119 Ca 0.00 -3.74 -0.02 0.00 -0.03 0.00 0.00 54.58 50.79 1mut n ASN 119 Cb 0.00 -0.41 0.22 0.00 -0.61 0.00 0.00 39.78 38.98 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 2.39 0.27 -0.90 3.52 5.08 -1.94 -0.30 114.58 122.70 1mut h GLU 120 Ca 0.34 -0.13 0.03 0.00 -1.00 0.00 0.00 59.36 58.60 1mut h GLU 120 Cb 1.20 -0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.40 1mut h GLU 120 CO 0.82 0.63 0.59 -1.35 -1.00 0.00 0.00 179.01 178.70 1mut h PRO 121 N 0.23 1.10 0.00 2.33 0.11 -1.95 -0.93 132.00 132.89 1mut h PRO 121 Ca 0.02 -0.07 -0.30 0.00 0.11 0.00 0.00 66.00 65.76 1mut h PRO 121 Cb 0.81 -0.25 -0.05 0.00 0.11 0.00 0.00 31.00 31.62 1mut h PRO 121 CO 0.06 0.73 -2.14 0.28 -0.21 0.00 0.00 178.00 176.72 1mut n VAL 122 N -4.44 1.15 -0.32 3.15 0.31 -1.22 -4.37 118.33 112.59 1mut n VAL 122 Ca 0.12 -0.49 0.08 0.00 -0.01 0.00 0.00 64.34 64.04 1mut n VAL 122 Cb 0.10 -1.09 0.28 0.00 -0.91 0.00 0.00 33.84 32.21 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 0.00 0.94 -0.52 2.52 1.08 -1.10 -0.47 117.51 119.96 1mut h ILE 123 Ca -0.45 -0.32 0.07 0.00 -0.39 0.00 0.00 64.86 63.77 1mut h ILE 123 Cb 1.76 -0.06 -0.06 0.00 -3.07 0.00 0.00 36.82 35.38 1mut h ILE 123 CO -0.05 0.17 0.20 0.00 -0.69 0.00 0.00 178.15 177.78 1mut h ALA 124 N 1.55 0.65 -0.23 1.87 0.00 -1.34 -0.67 119.26 121.10 1mut h ALA 124 Ca 0.45 0.06 -0.09 0.00 0.00 0.00 0.00 54.91 55.34 1mut h ALA 124 Cb 0.47 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1mut h ALA 124 CO -0.22 -0.19 -0.24 0.87 0.00 0.00 0.00 179.25 179.48 1mut h LYS 125 N 0.39 0.42 -0.33 0.00 1.79 -1.32 -2.30 116.57 115.22 1mut h LYS 125 Ca 0.25 -0.15 0.10 0.00 -2.18 0.00 0.00 60.65 58.67 1mut h LYS 125 Cb 0.26 -0.03 -0.01 0.00 -1.58 0.00 0.00 32.23 30.86 1mut h LYS 125 CO -0.24 0.63 0.36 -0.07 -1.08 0.00 0.00 179.45 179.04 1mut h LEU 126 N 0.37 0.00 -0.14 2.94 4.07 -0.13 0.97 115.31 123.40 1mut h LEU 126 Ca 0.06 0.00 0.02 0.00 0.08 0.00 0.00 57.88 58.04 1mut h LEU 126 Cb 0.62 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 42.34 1mut h LEU 126 CO 0.04 0.00 0.01 0.11 -1.08 0.00 0.00 178.44 177.53 1mut h LYS 127 N 0.00 0.07 -0.01 1.13 1.57 -1.24 -0.26 116.57 117.84 1mut h LYS 127 Ca 0.16 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.93 1mut h LYS 127 Cb 0.87 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.16 1mut h LYS 127 CO -0.00 0.04 -0.03 0.54 -0.57 0.00 0.00 179.45 179.43 1mut n ARG 128 N -5.10 1.12 0.00 3.15 1.74 0.18 -3.77 116.66 113.97 1mut n ARG 128 Ca -0.04 -0.38 0.00 0.00 -0.77 0.00 0.00 57.85 56.66 1mut n ARG 128 Cb 0.08 -1.49 0.00 0.00 -1.02 0.00 0.00 32.46 30.02 1mut n ARG 128 CO 0.00 0.00 0.00 -0.11 -1.52 0.00 0.00 177.63 176.00