#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 2.36 -0.12 0.03 3.01 -1.26 -5.00 119.74 118.76 1mut s LYS 2 Ca 0.00 -1.75 -0.03 0.00 -1.01 0.00 0.00 55.97 53.18 1mut s LYS 2 Cb 0.00 -2.40 -0.03 0.00 -1.01 0.00 0.00 37.83 34.39 1mut s LYS 2 CO 0.00 -0.62 0.00 0.15 0.51 0.00 0.00 175.35 175.39 1mut s LYS 3 N -4.41 3.30 -0.61 1.68 3.01 -1.26 -3.53 119.74 117.92 1mut s LYS 3 Ca 0.48 -0.42 -0.10 0.00 -1.01 0.00 0.00 55.97 54.93 1mut s LYS 3 Cb -0.04 -2.89 0.16 0.00 -1.01 0.00 0.00 37.83 34.04 1mut s LYS 3 CO 0.30 0.53 0.49 -0.51 0.51 0.00 0.00 175.35 176.68 1mut s LEU 4 N -0.41 5.93 -0.36 3.17 1.43 -0.77 -4.97 118.68 122.70 1mut s LEU 4 Ca 0.08 -2.31 -0.16 0.00 -1.03 0.00 0.00 54.13 50.71 1mut s LEU 4 Cb -0.12 -2.05 -0.00 0.00 0.03 0.00 0.00 46.19 44.05 1mut s LEU 4 CO 0.02 -0.61 0.41 -1.10 0.23 0.00 0.00 176.35 175.30 1mut s GLN 5 N 0.76 3.47 0.37 1.70 -0.21 -1.26 -2.36 119.66 122.12 1mut s GLN 5 Ca 0.11 -0.45 0.06 0.00 0.02 0.00 0.00 55.36 55.10 1mut s GLN 5 Cb -0.21 -3.84 0.06 0.00 1.00 0.00 0.00 33.01 30.02 1mut s GLN 5 CO -0.03 -0.62 0.51 -0.89 -2.12 0.00 0.00 175.29 172.13 1mut n ILE 6 N 5.32 0.00 -3.36 1.08 2.08 -1.20 -1.87 119.36 121.40 1mut n ILE 6 Ca -0.08 -1.18 -0.13 0.00 0.56 0.00 0.00 62.75 61.92 1mut n ILE 6 Cb 0.49 -0.73 -0.08 0.00 -0.75 0.00 0.00 39.64 38.57 1mut n ILE 6 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 1mut s ALA 7 N -2.48 -0.81 -0.12 -1.39 0.00 -1.26 -4.00 121.76 111.71 1mut s ALA 7 Ca 0.38 0.06 -0.02 0.00 0.00 0.00 0.00 51.96 52.38 1mut s ALA 7 Cb -0.03 -1.86 -0.03 0.00 0.00 0.00 0.00 23.12 21.20 1mut s ALA 7 CO 0.24 -1.64 -0.03 0.54 0.00 0.00 0.00 175.76 174.87 1mut s VAL 8 N 2.45 4.01 -0.31 0.00 0.11 -0.71 -1.07 120.40 124.88 1mut s VAL 8 Ca 0.10 -0.34 0.01 0.00 -2.93 0.00 0.00 61.98 58.82 1mut s VAL 8 Cb -0.14 -2.71 0.07 0.00 -1.53 0.00 0.00 36.38 32.07 1mut s VAL 8 CO -0.29 0.55 0.00 -0.83 -3.33 0.00 0.00 175.10 171.20 1mut s GLY 9 N -0.26 1.79 0.26 6.54 0.00 -1.26 -2.59 107.32 111.81 1mut s GLY 9 Ca 0.05 -2.03 -0.23 0.00 0.00 0.00 0.00 44.72 42.51 1mut s GLY 9 CO 0.02 0.76 0.83 -0.42 0.00 0.00 0.00 173.10 174.30 1mut s ILE 10 N 1.12 4.38 -0.06 0.90 1.01 -1.20 -4.02 121.20 123.34 1mut s ILE 10 Ca -0.01 1.58 0.01 0.00 0.00 0.00 0.00 60.65 62.23 1mut s ILE 10 Cb -0.20 -3.96 0.02 0.00 0.01 0.00 0.00 42.46 38.33 1mut s ILE 10 CO -0.04 0.21 -0.08 -0.63 0.00 0.00 0.00 174.94 174.40 1mut s ILE 11 N -1.53 0.84 -0.03 2.92 1.01 -1.25 -2.60 121.20 120.56 1mut s ILE 11 Ca 0.46 -0.29 -0.01 0.00 0.00 0.00 0.00 60.65 60.81 1mut s ILE 11 Cb -0.18 -0.81 0.03 0.00 0.01 0.00 0.00 42.46 41.51 1mut s ILE 11 CO 0.23 0.29 0.04 -0.60 0.00 0.00 0.00 174.94 174.90 1mut s ARG 12 N 0.87 -0.02 0.00 2.79 3.52 -1.26 0.13 118.95 124.98 1mut s ARG 12 Ca -0.11 0.25 0.00 0.00 -0.13 0.00 0.00 55.73 55.74 1mut s ARG 12 Cb -0.15 -0.38 0.00 0.00 -1.56 0.00 0.00 34.95 32.86 1mut s ARG 12 CO 0.01 -0.23 0.00 0.27 -0.81 0.00 0.00 175.30 174.54 1mut n ASN 13 N 4.63 1.87 0.00 -2.12 0.23 -1.24 -4.13 115.26 114.50 1mut n ASN 13 Ca -0.18 -0.72 0.09 0.00 -0.53 0.00 0.00 54.58 53.24 1mut n ASN 13 Cb 0.50 0.00 0.51 0.00 -2.08 0.00 0.00 39.78 38.71 1mut n ASN 13 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 1mut n GLU 14 N -0.05 0.44 0.00 -3.83 1.02 -1.26 -2.51 120.64 114.46 1mut n GLU 14 Ca 0.00 0.05 0.07 0.00 -0.02 0.00 0.00 57.16 57.26 1mut n GLU 14 Cb 0.00 -1.50 0.41 0.00 -0.02 0.00 0.00 31.44 30.33 1mut n GLU 14 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 1mut n ASN 15 N -1.12 0.00 -3.72 1.62 5.15 -1.26 -4.87 115.26 111.06 1mut n ASN 15 Ca 0.12 -1.55 -0.23 0.00 -0.60 0.00 0.00 54.58 52.31 1mut n ASN 15 Cb 0.10 0.00 0.04 0.00 -0.53 0.00 0.00 39.78 39.39 1mut n ASN 15 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1mut n ASN 16 N -0.72 -2.64 -3.75 1.20 5.15 -1.04 -4.98 115.26 108.48 1mut n ASN 16 Ca 0.10 -0.76 -0.12 0.00 -0.60 0.00 0.00 54.58 53.19 1mut n ASN 16 Cb 0.05 -4.21 -0.13 0.00 -0.53 0.00 0.00 39.78 34.96 1mut n ASN 16 CO 0.00 0.00 0.00 -1.61 1.40 0.00 0.00 177.26 177.05 1mut s GLU 17 N -6.11 0.23 0.25 1.20 2.02 -1.26 -4.18 118.70 110.86 1mut s GLU 17 Ca 0.22 0.45 0.06 0.00 0.02 0.00 0.00 54.97 55.73 1mut s GLU 17 Cb -0.11 -0.03 -0.03 0.00 0.10 0.00 0.00 34.13 34.06 1mut s GLU 17 CO 0.80 -0.12 0.31 0.42 0.02 0.00 0.00 175.26 176.69 1mut s ILE 18 N 0.85 4.89 -0.70 -1.63 1.09 -1.18 -3.61 121.20 120.90 1mut s ILE 18 Ca -0.06 -1.14 0.04 0.00 -1.10 0.00 0.00 60.65 58.39 1mut s ILE 18 Cb -0.07 -3.67 0.17 0.00 -1.06 0.00 0.00 42.46 37.83 1mut s ILE 18 CO -0.05 -0.33 0.49 0.12 -0.10 0.00 0.00 174.94 175.08 1mut s PHE 19 N -2.05 3.56 0.00 3.97 5.36 0.12 -0.98 117.98 127.95 1mut s PHE 19 Ca 0.34 -3.26 0.00 0.00 -0.96 0.00 0.00 56.93 53.05 1mut s PHE 19 Cb -0.09 -2.81 0.00 0.00 -0.34 0.00 0.00 43.02 39.78 1mut s PHE 19 CO 0.28 -0.61 0.00 -0.89 -1.46 0.00 0.00 175.22 172.54 1mut n ILE 20 N 2.23 0.00 -5.10 3.12 -0.00 -1.16 -3.83 119.36 114.62 1mut n ILE 20 Ca 0.17 0.00 -0.32 0.00 -0.00 0.00 0.00 62.75 62.60 1mut n ILE 20 Cb 0.35 0.00 -0.15 0.00 -0.00 0.00 0.00 39.64 39.84 1mut n ILE 20 CO 0.00 0.00 0.00 0.42 -0.00 0.00 0.00 176.55 176.97 1mut s THR 21 N 0.86 2.52 -0.08 1.39 -4.23 -1.26 -1.50 115.64 113.34 1mut s THR 21 Ca 0.00 -0.92 -0.01 0.00 -1.18 0.00 0.00 61.69 59.58 1mut s THR 21 Cb 0.00 -1.94 0.03 0.00 1.34 0.00 0.00 72.50 71.93 1mut s THR 21 CO 0.00 0.58 -0.02 -0.60 -0.54 0.00 0.00 174.62 174.04 1mut s ARG 22 N -0.51 0.86 -0.48 3.99 3.52 -1.26 -2.60 118.95 122.46 1mut s ARG 22 Ca 0.07 -0.01 -0.33 0.00 -0.13 0.00 0.00 55.73 55.33 1mut s ARG 22 Cb -0.11 -1.09 -0.12 0.00 -1.56 0.00 0.00 34.95 32.06 1mut s ARG 22 CO 0.01 -0.26 2.32 2.89 -0.81 0.00 0.00 175.30 179.45 1mut n ARG 23 N 4.93 0.88 -1.59 5.12 1.85 -1.11 -4.79 116.66 121.95 1mut n ARG 23 Ca -0.11 0.18 -0.44 0.00 -1.00 0.00 0.00 57.85 56.49 1mut n ARG 23 Cb 0.50 -2.48 -0.03 0.00 -1.05 0.00 0.00 32.46 29.39 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 11.13 1.74 -2.69 2.89 0.00 -1.26 -4.74 120.51 127.58 1mut n ALA 24 Ca 0.45 -0.25 -0.06 0.00 0.00 0.00 0.00 53.44 53.59 1mut n ALA 24 Cb 0.26 -2.90 0.10 0.00 0.00 0.00 0.00 19.45 16.91 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 11.64 -2.20 -0.67 0.00 0.00 -1.26 -5.06 120.51 122.97 1mut n ALA 25 Ca 0.31 -0.84 0.00 0.00 0.00 0.00 0.00 53.44 52.91 1mut n ALA 25 Cb 0.43 -2.31 0.00 0.00 0.00 0.00 0.00 19.45 17.57 1mut n ALA 25 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1mut n ASP 26 N 0.52 0.00 0.00 0.00 8.00 -1.26 -4.72 116.55 119.09 1mut n ASP 26 Ca -0.01 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.49 1mut n ASP 26 Cb 0.73 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.83 1mut n ASP 26 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1mut n ALA 27 N 5.72 0.00 -0.12 2.24 0.00 -1.26 -4.84 120.51 122.25 1mut n ALA 27 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1mut n ALA 27 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1mut n ALA 27 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.50 179.08 1mut n HIS 28 N 0.00 -0.32 0.00 0.00 -0.00 -1.26 -4.74 115.22 108.90 1mut n HIS 28 Ca 0.00 0.17 0.00 0.00 0.46 0.00 0.00 57.72 58.35 1mut n HIS 28 Cb 0.00 -1.39 0.00 0.00 -0.12 0.00 0.00 29.99 28.48 1mut n HIS 28 CO 0.00 0.00 0.00 -1.33 0.46 0.00 0.00 176.34 175.47 1mut n MET 29 N -0.74 0.00 -2.76 1.57 2.81 -1.26 -4.43 117.12 112.30 1mut n MET 29 Ca 0.00 0.00 -0.42 0.00 -1.81 0.00 0.00 57.70 55.47 1mut n MET 29 Cb 0.00 0.00 -0.03 0.00 -0.71 0.00 0.00 33.22 32.48 1mut n MET 29 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1mut s ALA 30 N -1.00 3.04 0.37 3.04 0.00 -1.26 -4.83 121.76 121.11 1mut s ALA 30 Ca 0.00 -2.07 0.04 0.00 0.00 0.00 0.00 51.96 49.92 1mut s ALA 30 Cb 0.00 -4.11 -0.04 0.00 0.00 0.00 0.00 23.12 18.98 1mut s ALA 30 CO 0.00 -3.08 0.12 1.21 0.00 0.00 0.00 175.76 174.01 1mut s ASN 31 N 3.93 2.42 -0.21 0.00 3.04 -1.26 -4.91 114.94 117.95 1mut s ASN 31 Ca 0.32 -1.58 -0.15 0.00 0.04 0.00 0.00 52.86 51.49 1mut s ASN 31 Cb -0.09 0.34 -0.04 0.00 -1.54 0.00 0.00 41.25 39.92 1mut s ASN 31 CO 0.02 -0.85 0.36 -0.54 -3.04 0.00 0.00 177.10 173.06 1mut s LYS 32 N -3.78 4.15 0.26 0.43 -0.14 -1.26 -4.16 119.74 115.24 1mut s LYS 32 Ca 0.29 0.12 0.03 0.00 -1.36 0.00 0.00 55.97 55.05 1mut s LYS 32 Cb 0.05 -3.54 0.03 0.00 -1.68 0.00 0.00 37.83 32.68 1mut s LYS 32 CO 0.15 -0.03 0.23 1.28 -0.76 0.00 0.00 175.35 176.22 1mut n LEU 33 N 4.48 0.00 0.00 3.17 4.77 0.14 -2.76 117.00 126.79 1mut n LEU 33 Ca -0.09 -1.32 0.00 0.00 -0.03 0.00 0.00 56.01 54.57 1mut n LEU 33 Cb 0.51 -0.06 0.00 0.00 -2.33 0.00 0.00 43.42 41.54 1mut n LEU 33 CO 0.39 -0.45 0.00 1.21 -1.33 0.00 0.00 177.39 177.21 1mut n GLU 34 N -1.21 0.00 -2.85 3.23 2.13 -1.07 -4.37 120.64 116.49 1mut n GLU 34 Ca 0.01 0.00 -0.12 0.00 0.66 0.00 0.00 57.16 57.71 1mut n GLU 34 Cb 0.29 0.00 0.02 0.00 0.27 0.00 0.00 31.44 32.03 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 -2.60 0.00 4.31 3.72 -1.26 -4.45 117.46 117.17 1mut n PHE 35 Ca 0.00 -2.21 0.00 0.00 -0.05 0.00 0.00 57.45 55.19 1mut n PHE 35 Cb 0.00 1.11 0.00 0.00 -0.94 0.00 0.00 39.48 39.65 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 1.50 0.00 0.00 -1.08 -0.04 -1.26 -4.68 135.00 129.44 1mut n PRO 36 Ca 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.58 1mut n PRO 36 Cb 0.61 -0.87 0.00 0.00 -0.04 0.00 0.00 33.50 33.21 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 -0.15 -0.01 0.91 0.55 0.00 -1.24 -4.26 105.19 100.99 1mut n GLY 37 Ca 0.00 -1.83 0.02 0.00 0.00 0.00 0.00 46.02 44.21 1mut n GLY 37 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mut n GLY 38 N 0.00 0.75 0.80 -0.02 0.00 -0.23 -4.48 105.19 102.01 1mut n GLY 38 Ca 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 46.02 45.66 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 0.19 -2.14 -3.62 1.61 4.01 -1.26 -4.87 118.16 112.08 1mut n LYS 39 Ca 0.03 1.65 -0.38 0.00 -0.51 0.00 0.00 58.31 59.09 1mut n LYS 39 Cb 0.88 -2.02 -0.11 0.00 -0.51 0.00 0.00 35.03 33.27 1mut n LYS 39 CO 0.00 0.00 0.00 -1.50 -1.11 0.00 0.00 177.40 174.79 1mut s ILE 40 N -4.37 5.05 0.00 -0.18 2.07 -0.78 -4.37 121.20 118.62 1mut s ILE 40 Ca 0.00 0.02 0.00 0.00 -1.41 0.00 0.00 60.65 59.26 1mut s ILE 40 Cb 0.00 -3.43 0.00 0.00 0.13 0.00 0.00 42.46 39.16 1mut s ILE 40 CO 0.00 0.23 0.00 -0.62 -1.91 0.00 0.00 174.94 172.64 1mut n GLU 41 N 5.03 1.08 -0.32 3.50 4.71 -1.26 -4.86 120.64 128.53 1mut n GLU 41 Ca -0.14 0.00 -0.00 0.00 -0.01 0.00 0.00 57.16 57.00 1mut n GLU 41 Cb 0.51 0.00 0.06 0.00 -1.01 0.00 0.00 31.44 31.00 1mut n GLU 41 CO 0.00 0.00 0.00 0.52 0.09 0.00 0.00 177.13 177.74 1mut h MET 42 N 0.00 -0.04 -4.33 3.49 2.86 -2.00 -3.47 114.93 111.45 1mut h MET 42 Ca 0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1mut h MET 42 Cb 0.00 0.01 0.00 0.00 0.06 0.00 0.00 31.60 31.67 1mut h MET 42 CO 0.00 -0.02 -0.92 0.41 1.06 0.00 0.00 176.91 177.44 1mut n GLY 43 N -1.50 -4.95 0.02 8.32 0.00 -1.26 -4.90 105.19 100.92 1mut n GLY 43 Ca 0.10 -0.23 0.07 0.00 0.00 0.00 0.00 46.02 45.96 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 1.57 2.26 -3.84 1.61 1.02 -1.26 -4.98 120.64 117.01 1mut n GLU 44 Ca 0.00 -0.04 -0.07 0.00 -0.02 0.00 0.00 57.16 57.03 1mut n GLU 44 Cb 0.00 -1.18 -0.01 0.00 -0.02 0.00 0.00 31.44 30.23 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 -2.32 0.00 0.31 2.62 -1.32 -1.26 -5.02 115.64 108.65 1mut s THR 45 Ca 0.06 -0.97 -0.00 0.00 -1.21 0.00 0.00 61.69 59.56 1mut s THR 45 Cb 0.11 -2.15 0.22 0.00 -1.51 0.00 0.00 72.50 69.17 1mut s THR 45 CO 0.58 0.00 1.93 -0.65 -2.21 0.00 0.00 174.62 174.26 1mut h PRO 46 N 2.00 0.92 0.00 7.08 0.11 -2.01 -2.79 132.00 137.31 1mut h PRO 46 Ca -0.22 -0.10 -0.05 0.00 0.11 0.00 0.00 66.00 65.75 1mut h PRO 46 Cb 1.25 -0.18 -0.01 0.00 0.11 0.00 0.00 31.00 32.17 1mut h PRO 46 CO 0.26 0.68 -0.47 0.93 -0.21 0.00 0.00 178.00 179.19 1mut h GLU 47 N 0.93 0.00 -1.61 1.05 5.08 -2.00 -3.34 114.58 114.69 1mut h GLU 47 Ca 0.24 0.00 0.49 0.00 -1.00 0.00 0.00 59.36 59.09 1mut h GLU 47 Cb 0.03 0.00 -0.09 0.00 0.50 0.00 0.00 28.75 29.19 1mut h GLU 47 CO -0.04 0.30 1.12 0.94 -1.00 0.00 0.00 179.01 180.33 1mut n GLN 48 N -4.62 -0.01 0.19 2.33 7.27 -1.24 0.39 117.38 121.68 1mut n GLN 48 Ca -0.11 1.05 -0.08 0.00 0.07 0.00 0.00 57.00 57.94 1mut n GLN 48 Cb 0.30 -2.28 -0.04 0.00 2.41 0.00 0.00 30.24 30.64 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 1.11 -0.89 0.11 1.69 0.00 -1.61 -3.09 119.26 116.57 1mut h ALA 49 Ca 0.84 -0.11 -0.17 0.00 0.00 0.00 0.00 54.91 55.47 1mut h ALA 49 Cb 3.14 0.19 0.01 0.00 0.00 0.00 0.00 17.79 21.13 1mut h ALA 49 CO -0.17 -0.86 -0.79 -0.24 0.00 0.00 0.00 179.25 177.20 1mut h VAL 50 N -0.60 1.47 -0.98 0.00 3.04 -0.96 -2.88 116.25 115.34 1mut h VAL 50 Ca -0.05 -2.48 0.24 0.00 -1.01 0.00 0.00 66.70 63.40 1mut h VAL 50 Cb 0.38 3.13 -0.18 0.00 -2.01 0.00 0.00 31.29 32.61 1mut h VAL 50 CO 0.08 0.69 -0.07 1.62 -1.01 0.00 0.00 177.57 178.88 1mut h VAL 51 N -0.48 0.03 -0.04 1.51 3.04 -0.24 1.48 116.25 121.55 1mut h VAL 51 Ca -0.15 -0.00 -0.20 0.00 -1.01 0.00 0.00 66.70 65.34 1mut h VAL 51 Cb 1.55 0.02 -0.00 0.00 -2.01 0.00 0.00 31.29 30.85 1mut h VAL 51 CO 0.10 0.00 -0.81 -0.09 -1.01 0.00 0.00 177.57 175.76 1mut h ARG 52 N 0.01 0.35 0.00 4.17 2.43 -1.65 -2.65 114.38 117.05 1mut h ARG 52 Ca 0.55 -0.32 0.00 0.00 -0.81 0.00 0.00 59.98 59.39 1mut h ARG 52 Cb 1.03 0.08 0.00 0.00 -0.42 0.00 0.00 29.97 30.66 1mut h ARG 52 CO -0.94 0.99 0.00 0.93 -1.51 0.00 0.00 179.97 179.44 1mut h GLU 53 N 0.22 0.00 0.03 0.20 5.08 0.22 -1.38 114.58 118.94 1mut h GLU 53 Ca -0.05 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.31 1mut h GLU 53 Cb 1.41 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.66 1mut h GLU 53 CO 0.14 0.00 -0.02 -0.07 -1.00 0.00 0.00 179.01 178.06 1mut h LEU 54 N 0.00 -0.04 -2.00 1.33 3.38 -0.39 -3.28 115.31 114.31 1mut h LEU 54 Ca 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1mut h LEU 54 Cb 0.00 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 40.76 1mut h LEU 54 CO 0.00 0.03 -0.06 0.06 0.09 0.00 0.00 178.44 178.56 1mut h GLN 55 N -0.15 0.00 0.00 1.13 3.07 -1.55 2.41 115.11 120.01 1mut h GLN 55 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1mut h GLN 55 Cb 0.03 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.59 1mut h GLN 55 CO 0.01 0.06 0.00 -0.85 0.09 0.00 0.00 178.83 178.13 1mut n GLU 56 N -4.27 0.64 0.02 0.06 -0.00 -0.53 -4.40 120.64 112.16 1mut n GLU 56 Ca -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 57.16 57.13 1mut n GLU 56 Cb 0.14 -1.45 0.00 0.00 -0.00 0.00 0.00 31.44 30.13 1mut n GLU 56 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 1mut n GLU 57 N -0.95 0.00 -0.04 3.44 -0.58 -0.07 -5.03 120.64 117.41 1mut n GLU 57 Ca 0.14 0.00 -0.09 0.00 -0.42 0.00 0.00 57.16 56.79 1mut n GLU 57 Cb 0.06 0.00 -0.03 0.00 -0.57 0.00 0.00 31.44 30.90 1mut n GLU 57 CO 0.00 0.00 0.00 1.55 -0.48 0.00 0.00 177.13 178.20 1mut n VAL 58 N -2.63 0.97 -1.94 2.62 3.14 0.22 -5.08 118.33 115.63 1mut n VAL 58 Ca 0.00 0.05 0.00 0.00 -2.96 0.00 0.00 64.34 61.43 1mut n VAL 58 Cb 0.00 -1.78 0.00 0.00 -1.06 0.00 0.00 33.84 31.00 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 2.43 0.59 3.68 7.55 0.00 0.75 -4.66 105.19 115.53 1mut n GLY 59 Ca -0.15 -0.49 -0.43 0.00 0.00 0.00 0.00 46.02 44.96 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 -2.84 4.73 0.00 -0.61 -4.36 -1.26 -4.71 121.20 112.15 1mut s ILE 60 Ca 0.00 2.01 0.05 0.00 -0.26 0.00 0.00 60.65 62.45 1mut s ILE 60 Cb 0.00 -4.29 0.09 0.00 1.25 0.00 0.00 42.46 39.50 1mut s ILE 60 CO 0.00 -0.03 0.89 1.07 0.24 0.00 0.00 174.94 177.11 1mut n THR 61 N 4.68 0.00 -0.07 8.37 5.66 -1.26 -4.90 114.28 126.76 1mut n THR 61 Ca 0.09 -0.20 -0.10 0.00 -3.05 0.00 0.00 64.05 60.79 1mut n THR 61 Cb 0.48 0.46 -0.03 0.00 -1.55 0.00 0.00 70.33 69.69 1mut n THR 61 CO 0.00 0.00 0.00 1.55 -3.05 0.00 0.00 175.07 173.57 1mut h PRO 62 N 0.20 0.35 0.00 1.09 0.13 -1.89 -3.44 132.00 128.45 1mut h PRO 62 Ca -0.15 -0.05 0.00 0.00 -0.87 0.00 0.00 66.00 64.93 1mut h PRO 62 Cb 1.39 -0.06 0.00 0.00 0.13 0.00 0.00 31.00 32.45 1mut h PRO 62 CO -0.03 0.35 0.00 0.00 -0.23 0.00 0.00 178.00 178.09 1mut n GLN 63 N -4.83 0.00 -1.46 0.86 10.64 -1.25 -5.06 117.38 116.28 1mut n GLN 63 Ca -0.03 0.00 -0.60 0.00 -1.83 0.00 0.00 57.00 54.54 1mut n GLN 63 Cb 0.10 0.00 -0.10 0.00 -0.86 0.00 0.00 30.24 29.38 1mut n GLN 63 CO 0.00 0.00 0.00 -2.39 -1.83 0.00 0.00 177.06 172.84 1mut n HIS 64 N -0.54 1.49 0.00 2.61 1.44 0.38 -4.68 115.22 115.92 1mut n HIS 64 Ca 0.00 0.75 0.00 0.00 -2.01 0.00 0.00 57.72 56.46 1mut n HIS 64 Cb 0.00 -2.34 0.00 0.00 0.12 0.00 0.00 29.99 27.77 1mut n HIS 64 CO 0.00 0.00 0.00 1.19 -2.81 0.00 0.00 176.34 174.72 1mut n PHE 65 N 6.75 0.00 0.00 -1.40 3.72 -1.26 -4.53 117.46 120.74 1mut n PHE 65 Ca 0.43 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.83 1mut n PHE 65 Cb 0.02 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.56 1mut n PHE 65 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 176.76 177.14 1mut n SER 66 N 0.00 0.00 -3.02 4.37 7.64 -1.24 -4.33 113.62 117.04 1mut n SER 66 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1mut n SER 66 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 1mut n SER 66 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 1mut n LEU 67 N -0.87 -4.14 0.14 -3.43 7.94 -1.22 -4.86 117.00 110.57 1mut n LEU 67 Ca 0.00 0.74 -0.13 0.00 -1.11 0.00 0.00 56.01 55.50 1mut n LEU 67 Cb 0.00 -1.50 -0.08 0.00 0.53 0.00 0.00 43.42 42.37 1mut n LEU 67 CO 0.00 -2.24 0.57 2.19 -1.11 0.00 0.00 177.39 176.80 1mut h PHE 68 N 4.46 -0.34 0.00 1.96 -0.00 -1.82 -3.46 116.94 117.74 1mut h PHE 68 Ca 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 57.97 57.96 1mut h PHE 68 Cb 0.34 0.11 0.00 0.00 -0.00 0.00 0.00 35.95 36.41 1mut h PHE 68 CO 0.00 -0.02 0.00 -1.91 -0.00 0.00 0.00 178.31 176.38 1mut n GLU 69 N -5.11 0.00 -2.82 6.09 2.13 -1.26 -5.09 120.64 114.58 1mut n GLU 69 Ca -0.09 0.00 -0.21 0.00 0.66 0.00 0.00 57.16 57.52 1mut n GLU 69 Cb 0.25 0.00 0.02 0.00 0.27 0.00 0.00 31.44 31.99 1mut n GLU 69 CO 0.00 0.00 0.00 -1.59 -0.41 0.00 0.00 177.13 175.13 1mut s LYS 70 N -0.41 2.73 0.00 5.31 -2.85 -1.26 -4.60 119.74 118.65 1mut s LYS 70 Ca 0.00 -0.81 0.00 0.00 -1.00 0.00 0.00 55.97 54.16 1mut s LYS 70 Cb 0.00 -2.56 0.00 0.00 -2.06 0.00 0.00 37.83 33.21 1mut s LYS 70 CO 0.00 -0.51 0.00 1.47 0.10 0.00 0.00 175.35 176.41 1mut n LEU 71 N -2.17 0.00 -3.60 2.77 -0.00 -1.22 -4.95 117.00 107.83 1mut n LEU 71 Ca 0.06 0.00 -0.15 0.00 -0.00 0.00 0.00 56.01 55.92 1mut n LEU 71 Cb 0.59 0.00 -0.07 0.00 -0.00 0.00 0.00 43.42 43.94 1mut n LEU 71 CO 0.44 0.00 0.43 -1.83 -0.00 0.00 0.00 177.39 176.43 1mut s GLU 72 N -0.96 0.90 -0.36 1.47 -1.05 -1.26 -3.96 118.70 113.47 1mut s GLU 72 Ca 0.00 0.81 0.01 0.00 -0.15 0.00 0.00 54.97 55.63 1mut s GLU 72 Cb 0.00 0.43 0.11 0.00 -0.44 0.00 0.00 34.13 34.24 1mut s GLU 72 CO 0.00 -0.16 0.15 -0.47 0.95 0.00 0.00 175.26 175.73 1mut s TYR 73 N -0.03 2.00 -0.48 4.83 6.14 -0.40 -4.99 117.35 124.42 1mut s TYR 73 Ca -0.03 -2.12 -0.26 0.00 0.64 0.00 0.00 57.07 55.30 1mut s TYR 73 Cb -0.04 -1.89 0.03 0.00 0.42 0.00 0.00 41.96 40.48 1mut s TYR 73 CO 0.03 -0.85 0.98 -2.00 0.64 0.00 0.00 175.55 174.35 1mut s GLU 74 N 1.07 3.54 1.00 4.97 2.12 -1.26 -1.87 118.70 128.27 1mut s GLU 74 Ca 0.13 0.18 -0.17 0.00 0.36 0.00 0.00 54.97 55.47 1mut s GLU 74 Cb -0.20 -3.94 0.23 0.00 0.26 0.00 0.00 34.13 30.47 1mut s GLU 74 CO -0.14 -1.30 1.34 -0.06 -0.54 0.00 0.00 175.26 174.57 1mut s PHE 75 N 3.95 1.28 0.00 5.30 0.40 -0.67 -4.88 117.98 123.36 1mut s PHE 75 Ca 0.38 0.24 -0.00 0.00 -0.60 0.00 0.00 56.93 56.95 1mut s PHE 75 Cb -0.10 -4.22 -0.02 0.00 0.51 0.00 0.00 43.02 39.19 1mut s PHE 75 CO 0.27 -2.87 1.69 -0.35 0.70 0.00 0.00 175.22 174.65 1mut n PRO 76 N -3.90 0.85 0.00 0.24 -0.04 -1.26 -3.63 135.00 127.26 1mut n PRO 76 Ca 0.17 -0.06 0.00 0.00 -0.04 0.00 0.00 63.50 63.57 1mut n PRO 76 Cb 0.59 -1.17 0.00 0.00 -0.04 0.00 0.00 33.50 32.89 1mut n PRO 76 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1mut n ASP 77 N 1.68 0.00 -4.52 3.54 9.92 -1.26 -5.15 116.55 120.76 1mut n ASP 77 Ca 0.03 0.00 -0.25 0.00 -0.53 0.00 0.00 54.79 54.04 1mut n ASP 77 Cb 0.42 0.00 -0.11 0.00 -0.64 0.00 0.00 41.12 40.79 1mut n ASP 77 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1mut s ARG 78 N 0.00 1.81 -0.44 -1.24 1.70 -1.24 -4.56 118.95 114.98 1mut s ARG 78 Ca 0.00 -2.02 0.03 0.00 -0.47 0.00 0.00 55.73 53.27 1mut s ARG 78 Cb 0.00 -1.21 0.13 0.00 -0.57 0.00 0.00 34.95 33.30 1mut s ARG 78 CO 0.00 -0.14 0.21 -1.01 -1.08 0.00 0.00 175.30 173.28 1mut s HIS 79 N -3.03 2.50 0.18 5.89 3.76 -1.23 -1.66 115.29 121.69 1mut s HIS 79 Ca 0.35 -2.64 -0.30 0.00 -0.15 0.00 0.00 55.06 52.32 1mut s HIS 79 Cb 0.09 -2.26 -0.07 0.00 1.11 0.00 0.00 32.58 31.45 1mut s HIS 79 CO 0.16 -0.80 0.97 0.42 -0.85 0.00 0.00 174.74 174.64 1mut s ILE 80 N 0.36 4.23 -0.44 0.60 -1.09 -0.78 -1.85 121.20 122.21 1mut s ILE 80 Ca 0.16 2.02 0.06 0.00 -2.23 0.00 0.00 60.65 60.66 1mut s ILE 80 Cb -0.24 -4.29 0.18 0.00 -1.58 0.00 0.00 42.46 36.53 1mut s ILE 80 CO -0.03 0.39 0.55 -0.89 -1.23 0.00 0.00 174.94 173.73 1mut s THR 81 N -0.56 -0.60 0.23 2.92 2.01 -1.00 -1.27 115.64 117.37 1mut s THR 81 Ca 0.45 -1.09 0.07 0.00 0.31 0.00 0.00 61.69 61.43 1mut s THR 81 Cb -0.25 -0.38 -0.04 0.00 0.01 0.00 0.00 72.50 71.84 1mut s THR 81 CO 0.32 -0.36 0.12 -1.48 -0.69 0.00 0.00 174.62 172.52 1mut s LEU 82 N 1.06 3.61 0.09 4.42 0.05 -1.25 -3.27 118.68 123.38 1mut s LEU 82 Ca 0.24 -0.34 0.05 0.00 0.05 0.00 0.00 54.13 54.13 1mut s LEU 82 Cb -0.04 -2.16 -0.03 0.00 -2.05 0.00 0.00 46.19 41.91 1mut s LEU 82 CO -0.07 0.00 -0.13 -1.66 -0.55 0.00 0.00 176.35 173.94 1mut s TRP 83 N -2.07 1.21 -0.17 3.48 -2.14 -1.26 -3.39 118.94 114.60 1mut s TRP 83 Ca 0.32 -0.52 0.01 0.00 2.66 0.00 0.00 56.10 58.57 1mut s TRP 83 Cb -0.08 -0.66 0.02 0.00 -3.10 0.00 0.00 33.47 29.64 1mut s TRP 83 CO 0.23 0.06 -0.20 -0.06 -2.66 0.00 0.00 176.95 174.32 1mut s PHE 84 N -1.66 2.77 -0.63 1.66 0.08 -1.25 -1.74 117.98 117.20 1mut s PHE 84 Ca 0.01 -1.57 -0.18 0.00 0.12 0.00 0.00 56.93 55.32 1mut s PHE 84 Cb -0.08 -1.91 0.13 0.00 -0.57 0.00 0.00 43.02 40.59 1mut s PHE 84 CO 0.02 -0.76 0.69 -1.58 -0.10 0.00 0.00 175.22 173.49 1mut s TRP 85 N 1.20 3.17 -0.90 0.36 0.52 -1.07 -4.28 118.94 117.93 1mut s TRP 85 Ca 0.03 -1.20 -0.25 0.00 0.02 0.00 0.00 56.10 54.70 1mut s TRP 85 Cb -0.14 -3.96 -0.06 0.00 -1.15 0.00 0.00 33.47 28.17 1mut s TRP 85 CO -0.11 -1.20 2.00 -0.51 0.02 0.00 0.00 176.95 177.15 1mut s LEU 86 N 2.09 3.12 1.34 2.99 1.02 -1.26 -3.22 118.68 124.77 1mut s LEU 86 Ca 0.11 -0.64 -0.19 0.00 0.02 0.00 0.00 54.13 53.44 1mut s LEU 86 Cb -0.23 -2.56 0.34 0.00 0.02 0.00 0.00 46.19 43.77 1mut s LEU 86 CO 0.02 -2.90 0.96 0.68 0.02 0.00 0.00 176.35 175.13 1mut s VAL 87 N 10.71 1.53 0.00 -1.59 -7.23 -1.07 -3.41 120.40 119.34 1mut s VAL 87 Ca 0.73 0.00 0.00 0.00 -1.81 0.00 0.00 61.98 60.90 1mut s VAL 87 Cb -0.07 -2.03 0.00 0.00 0.56 0.00 0.00 36.38 34.84 1mut s VAL 87 CO 0.01 0.00 0.00 -0.62 -0.31 0.00 0.00 175.10 174.18 1mut n GLU 88 N -5.43 0.00 -3.55 4.82 -0.58 -1.26 -4.33 120.64 110.30 1mut n GLU 88 Ca 0.08 0.06 -0.17 0.00 -0.42 0.00 0.00 57.16 56.70 1mut n GLU 88 Cb 0.57 -0.46 -0.06 0.00 -0.57 0.00 0.00 31.44 30.92 1mut n GLU 88 CO 0.00 0.00 0.00 -0.98 -0.48 0.00 0.00 177.13 175.67 1mut s ARG 89 N -0.77 1.00 0.05 3.49 3.03 -1.26 -3.88 118.95 120.61 1mut s ARG 89 Ca 0.00 0.31 0.01 0.00 2.03 0.00 0.00 55.73 58.08 1mut s ARG 89 Cb 0.00 0.47 -0.00 0.00 -1.03 0.00 0.00 34.95 34.39 1mut s ARG 89 CO 0.00 -0.29 0.03 -2.67 -1.13 0.00 0.00 175.30 171.24 1mut n TRP 90 N 1.14 -0.07 0.00 5.89 2.14 -1.26 0.15 117.44 125.42 1mut n TRP 90 Ca -0.19 -0.40 0.00 0.00 2.07 0.00 0.00 57.50 58.98 1mut n TRP 90 Cb 0.57 0.03 0.00 0.00 -0.81 0.00 0.00 31.31 31.10 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 -0.11 1.40 0.00 -2.67 2.13 -1.26 -4.98 120.64 115.15 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 0.09 -0.78 0.00 0.00 0.27 0.00 0.00 31.44 31.02 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 2.16 -1.09 3.21 8.31 0.00 -1.26 -5.02 105.19 111.50 1mut n GLY 92 Ca 0.00 -0.67 -0.30 0.00 0.00 0.00 0.00 46.02 45.05 1mut n GLY 92 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1mut s GLU 93 N 0.00 2.58 -0.13 1.61 2.02 -1.26 -5.04 118.70 118.48 1mut s GLU 93 Ca 0.00 -0.81 -0.29 0.00 0.02 0.00 0.00 54.97 53.89 1mut s GLU 93 Cb 0.00 -2.06 -0.03 0.00 0.10 0.00 0.00 34.13 32.14 1mut s GLU 93 CO 0.00 0.24 1.43 -1.25 0.02 0.00 0.00 175.26 175.70 1mut s PRO 94 N 0.16 4.18 -0.26 0.39 0.04 -1.26 -4.44 135.00 133.80 1mut s PRO 94 Ca -0.11 1.85 0.13 0.00 0.04 0.00 0.00 61.00 62.90 1mut s PRO 94 Cb -0.15 -3.87 0.47 0.00 0.04 0.00 0.00 34.50 30.99 1mut s PRO 94 CO 0.06 -0.81 1.17 -2.67 0.04 0.00 0.00 177.00 174.79 1mut n TRP 95 N 6.95 1.97 0.31 0.56 -0.00 -1.26 -4.82 117.44 121.15 1mut n TRP 95 Ca 0.15 -2.06 0.12 0.00 -0.00 0.00 0.00 57.50 55.72 1mut n TRP 95 Cb 0.44 -0.29 0.60 0.00 -0.00 0.00 0.00 31.31 32.06 1mut n TRP 95 CO 0.00 0.00 0.00 0.78 -0.00 0.00 0.00 177.69 178.47 1mut h GLY 96 N 2.14 0.00 -0.19 -1.67 0.00 -1.82 -3.40 103.07 98.12 1mut h GLY 96 Ca 0.17 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.39 1mut h GLY 96 CO 0.50 0.00 -0.05 0.28 0.00 0.00 0.00 176.54 177.27 1mut n LYS 97 N -2.84 1.29 0.00 4.80 4.01 -1.26 -3.68 118.16 120.47 1mut n LYS 97 Ca -0.00 -0.66 0.00 0.00 -0.51 0.00 0.00 58.31 57.13 1mut n LYS 97 Cb 0.57 0.06 0.00 0.00 -0.51 0.00 0.00 35.03 35.15 1mut n LYS 97 CO 0.00 0.00 0.00 -1.91 -1.11 0.00 0.00 177.40 174.38 1mut n GLU 98 N -0.81 0.00 -0.79 1.97 0.00 -1.26 -4.94 120.64 114.81 1mut n GLU 98 Ca -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 57.16 57.15 1mut n GLU 98 Cb 0.12 -0.41 -0.01 0.00 0.00 0.00 0.00 31.44 31.14 1mut n GLU 98 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1mut n GLY 99 N 1.28 0.75 3.97 8.31 0.00 -1.26 -5.12 105.19 113.12 1mut n GLY 99 Ca 0.00 -0.16 -0.19 0.00 0.00 0.00 0.00 46.02 45.67 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 0.00 2.62 0.00 1.61 -0.21 -1.26 -4.97 119.66 117.44 1mut s GLN 100 Ca 0.06 -1.45 0.08 0.00 0.02 0.00 0.00 55.36 54.07 1mut s GLN 100 Cb 0.07 -2.59 0.46 0.00 1.00 0.00 0.00 33.01 31.96 1mut s GLN 100 CO -0.03 -0.37 0.94 -0.35 -2.12 0.00 0.00 175.29 173.36 1mut n PRO 101 N -1.83 0.54 -1.28 2.91 -0.04 -1.26 -4.90 135.00 129.15 1mut n PRO 101 Ca 0.07 0.00 -0.41 0.00 -0.04 0.00 0.00 63.50 63.12 1mut n PRO 101 Cb 0.61 -1.22 -0.00 0.00 -0.04 0.00 0.00 33.50 32.84 1mut n PRO 101 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1mut n GLY 102 N 0.06 -2.73 0.58 0.55 0.00 -1.26 -4.62 105.19 97.78 1mut n GLY 102 Ca 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 46.02 46.05 1mut n GLY 102 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1mut n GLU 103 N 1.33 0.16 -3.11 1.61 0.28 -0.56 -4.97 120.64 115.39 1mut n GLU 103 Ca 0.11 -0.32 -0.45 0.00 -0.16 0.00 0.00 57.16 56.34 1mut n GLU 103 Cb 0.40 0.41 -0.05 0.00 1.43 0.00 0.00 31.44 33.63 1mut n GLU 103 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 177.13 175.39 1mut s TRP 104 N -7.56 2.99 0.00 -1.84 0.51 -1.25 -3.01 118.94 108.78 1mut s TRP 104 Ca 0.03 -0.91 0.00 0.00 -2.12 0.00 0.00 56.10 53.10 1mut s TRP 104 Cb -0.01 -3.98 0.00 0.00 -0.81 0.00 0.00 33.47 28.68 1mut s TRP 104 CO 0.02 -1.28 0.00 -1.33 -0.51 0.00 0.00 176.95 173.85 1mut n MET 105 N 6.35 1.06 -3.53 4.98 2.81 -0.16 -4.79 117.12 123.85 1mut n MET 105 Ca -0.09 0.00 -0.26 0.00 -1.81 0.00 0.00 57.70 55.54 1mut n MET 105 Cb 0.43 0.00 -0.14 0.00 -0.71 0.00 0.00 33.22 32.79 1mut n MET 105 CO 0.00 0.00 0.00 0.45 1.51 0.00 0.00 175.97 177.93 1mut s SER 106 N -1.00 2.78 0.00 7.83 0.15 -1.26 -3.09 113.70 119.11 1mut s SER 106 Ca 0.00 -0.95 0.00 0.00 0.70 0.00 0.00 55.95 55.70 1mut s SER 106 Cb 0.00 -0.13 0.00 0.00 -1.71 0.00 0.00 66.02 64.18 1mut s SER 106 CO 0.00 -0.40 0.00 0.18 1.20 0.00 0.00 173.24 174.22 1mut n LEU 107 N 5.27 0.00 -1.25 3.45 4.77 -1.26 -5.00 117.00 122.98 1mut n LEU 107 Ca -0.06 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.79 1mut n LEU 107 Cb 0.45 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.51 1mut n LEU 107 CO 0.05 -0.09 -0.15 0.55 -1.33 0.00 0.00 177.39 176.43 1mut n VAL 108 N -1.26 -0.32 0.00 4.08 3.14 -1.26 -4.72 118.33 118.00 1mut n VAL 108 Ca 0.00 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.38 1mut n VAL 108 Cb 0.00 -1.75 0.00 0.00 -1.06 0.00 0.00 33.84 31.03 1mut n VAL 108 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1mut n GLY 109 N -1.19 0.00 2.59 7.55 0.00 -1.26 -5.02 105.19 107.86 1mut n GLY 109 Ca -0.14 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.57 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 -3.73 0.00 0.99 4.77 -1.26 -4.90 117.00 112.87 1mut n LEU 110 Ca 0.00 0.40 0.00 0.00 -0.03 0.00 0.00 56.01 56.38 1mut n LEU 110 Cb 0.00 -0.67 0.00 0.00 -2.33 0.00 0.00 43.42 40.42 1mut n LEU 110 CO 0.00 -4.31 0.29 -3.20 -1.33 0.00 0.00 177.39 168.84 1mut n ASN 111 N 2.36 0.49 0.00 -1.43 2.85 -1.26 -4.40 115.26 113.87 1mut n ASN 111 Ca 0.04 -1.23 0.00 0.00 -0.11 0.00 0.00 54.58 53.27 1mut n ASN 111 Cb 0.41 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.43 1mut n ASN 111 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1mut n ALA 112 N -0.12 0.00 -0.00 5.20 0.00 -1.26 -4.79 120.51 119.54 1mut n ALA 112 Ca 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 53.44 53.26 1mut n ALA 112 Cb 0.41 -0.15 -0.09 0.00 0.00 0.00 0.00 19.45 19.61 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 0.74 0.00 0.00 3.58 -1.95 -2.78 116.42 116.01 1mut h ASP 113 Ca 0.00 -0.70 0.00 0.00 0.42 0.00 0.00 57.03 56.75 1mut h ASP 113 Cb 0.00 -0.22 0.00 0.00 1.72 0.00 0.00 39.33 40.83 1mut h ASP 113 CO 0.00 1.33 0.00 -0.90 -2.88 0.00 0.00 179.24 176.79 1mut n ASP 114 N -4.07 0.00 -4.05 2.28 5.68 -1.26 -4.49 116.55 110.64 1mut n ASP 114 Ca -0.09 -0.99 -0.32 0.00 -0.50 0.00 0.00 54.79 52.89 1mut n ASP 114 Cb 0.72 0.00 -0.15 0.00 -1.14 0.00 0.00 41.12 40.55 1mut n ASP 114 CO 0.00 0.00 0.00 -0.36 -1.33 0.00 0.00 177.20 175.51 1mut s PHE 115 N -2.00 3.46 0.63 2.11 0.08 -1.05 0.24 117.98 121.44 1mut s PHE 115 Ca 0.42 -2.58 -0.18 0.00 0.12 0.00 0.00 56.93 54.71 1mut s PHE 115 Cb 0.19 -2.30 -0.15 0.00 -0.57 0.00 0.00 43.02 40.19 1mut s PHE 115 CO 0.32 -0.91 -0.28 -2.30 -0.10 0.00 0.00 175.22 171.96 1mut n PRO 116 N 4.36 0.01 0.00 0.24 -0.02 -1.26 -4.83 135.00 133.50 1mut n PRO 116 Ca -0.07 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.41 1mut n PRO 116 Cb 0.42 -1.01 0.00 0.00 -0.02 0.00 0.00 33.50 32.89 1mut n PRO 116 CO 0.00 0.00 0.00 -2.30 1.98 0.00 0.00 175.50 175.18 1mut n PRO 117 N 1.71 1.17 0.00 0.52 -0.02 -1.26 -4.20 135.00 132.93 1mut n PRO 117 Ca 0.06 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.54 1mut n PRO 117 Cb 0.49 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.97 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 -2.95 0.00 -1.10 3.55 0.00 -1.26 -4.64 120.51 114.11 1mut n ALA 118 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 53.44 53.19 1mut n ALA 118 Cb 0.00 0.00 0.13 0.00 0.00 0.00 0.00 19.45 19.58 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 2.12 5.07 -0.25 0.00 4.13 -1.26 -4.60 115.26 120.47 1mut n ASN 119 Ca 0.00 -3.52 -0.04 0.00 1.68 0.00 0.00 54.58 52.70 1mut n ASN 119 Cb 0.00 -0.88 0.13 0.00 -1.54 0.00 0.00 39.78 37.49 1mut n ASN 119 CO 0.00 0.00 0.00 -0.33 0.28 0.00 0.00 177.26 177.21 1mut h GLU 120 N 1.27 1.09 -0.82 3.52 5.08 -1.88 0.13 114.58 122.96 1mut h GLU 120 Ca 0.57 -0.17 0.03 0.00 -1.00 0.00 0.00 59.36 58.79 1mut h GLU 120 Cb 2.01 -0.19 -0.05 0.00 0.50 0.00 0.00 28.75 31.02 1mut h GLU 120 CO 1.16 0.86 0.53 -1.35 -1.00 0.00 0.00 179.01 179.21 1mut h PRO 121 N 1.08 1.01 0.01 2.33 0.11 -2.00 -0.35 132.00 134.18 1mut h PRO 121 Ca 0.26 -0.06 -0.40 0.00 0.11 0.00 0.00 66.00 65.90 1mut h PRO 121 Cb 0.14 -0.23 -0.06 0.00 0.11 0.00 0.00 31.00 30.96 1mut h PRO 121 CO -0.03 0.67 -2.26 0.28 -0.21 0.00 0.00 178.00 176.45 1mut n VAL 122 N -4.56 1.54 -0.35 3.15 0.31 -1.19 -4.17 118.33 113.06 1mut n VAL 122 Ca 0.10 -0.36 0.29 0.00 -0.01 0.00 0.00 64.34 64.36 1mut n VAL 122 Cb 0.08 -1.84 0.61 0.00 -0.91 0.00 0.00 33.84 31.77 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 -0.79 0.42 -0.63 2.52 1.08 -0.83 0.30 117.51 119.58 1mut h ILE 123 Ca -0.60 -0.08 0.09 0.00 -0.39 0.00 0.00 64.86 63.88 1mut h ILE 123 Cb 1.62 0.18 -0.07 0.00 -3.07 0.00 0.00 36.82 35.48 1mut h ILE 123 CO -0.31 0.04 0.27 0.00 -0.69 0.00 0.00 178.15 177.46 1mut h ALA 124 N 1.55 0.84 0.23 1.87 0.00 -1.20 -2.24 119.26 120.30 1mut h ALA 124 Ca 0.62 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.59 1mut h ALA 124 Cb 1.92 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.72 1mut h ALA 124 CO -0.22 -0.14 -0.11 0.87 0.00 0.00 0.00 179.25 179.65 1mut h LYS 125 N 0.48 -0.30 0.00 0.00 1.57 -0.60 -1.52 116.57 116.20 1mut h LYS 125 Ca 0.32 0.02 0.00 0.00 -1.87 0.00 0.00 60.65 59.12 1mut h LYS 125 Cb 0.36 0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.74 1mut h LYS 125 CO -0.28 -0.18 0.24 -0.07 -0.57 0.00 0.00 179.45 178.59 1mut h LEU 126 N -0.34 0.00 -0.35 2.94 3.38 -1.33 -2.06 115.31 117.55 1mut h LEU 126 Ca -0.03 0.00 0.08 0.00 0.09 0.00 0.00 57.88 58.01 1mut h LEU 126 Cb 0.26 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 40.94 1mut h LEU 126 CO 0.05 0.00 -0.17 0.11 0.09 0.00 0.00 178.44 178.52 1mut h LYS 127 N 0.00 -0.11 -1.74 1.13 1.57 -0.90 0.72 116.57 117.24 1mut h LYS 127 Ca 0.00 0.01 -0.58 0.00 -1.87 0.00 0.00 60.65 58.21 1mut h LYS 127 Cb 0.48 0.02 -0.22 0.00 0.08 0.00 0.00 32.23 32.59 1mut h LYS 127 CO 0.00 -0.07 0.68 0.54 -0.57 0.00 0.00 179.45 180.03 1mut n ARG 128 N -5.35 2.45 0.00 3.15 1.74 -0.77 -4.76 116.66 113.12 1mut n ARG 128 Ca 0.01 -2.72 0.00 0.00 -0.77 0.00 0.00 57.85 54.37 1mut n ARG 128 Cb 0.26 -2.12 0.00 0.00 -1.02 0.00 0.00 32.46 29.58 1mut n ARG 128 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39