#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 -2.15 -1.63 0.03 4.01 -1.26 -4.45 118.16 112.70 1mut n LYS 2 Ca 0.00 1.87 -0.50 0.00 -0.51 0.00 0.00 58.31 59.17 1mut n LYS 2 Cb 0.00 -2.52 -0.05 0.00 -0.51 0.00 0.00 35.03 31.94 1mut n LYS 2 CO 0.00 0.00 0.00 1.17 -1.11 0.00 0.00 177.40 177.46 1mut n LYS 3 N 0.77 1.77 -5.27 1.97 4.81 -1.26 -4.17 118.16 116.77 1mut n LYS 3 Ca -0.08 0.61 -0.31 0.00 -0.87 0.00 0.00 58.31 57.66 1mut n LYS 3 Cb 0.12 -2.57 -0.16 0.00 0.02 0.00 0.00 35.03 32.44 1mut n LYS 3 CO 0.00 0.00 0.00 -1.17 1.17 0.00 0.00 177.40 177.40 1mut s LEU 4 N 5.06 2.10 0.06 3.14 2.96 -1.06 -4.99 118.68 125.95 1mut s LEU 4 Ca 0.98 -0.46 -0.05 0.00 -0.22 0.00 0.00 54.13 54.38 1mut s LEU 4 Cb -0.76 -1.36 -0.02 0.00 0.50 0.00 0.00 46.19 44.55 1mut s LEU 4 CO 0.52 0.31 0.09 -1.58 -1.32 0.00 0.00 176.35 174.37 1mut s GLN 5 N -0.54 0.70 0.34 1.98 0.74 -1.26 -2.49 119.66 119.13 1mut s GLN 5 Ca 0.08 -1.02 0.07 0.00 0.05 0.00 0.00 55.36 54.54 1mut s GLN 5 Cb -0.11 0.27 -0.07 0.00 1.10 0.00 0.00 33.01 34.21 1mut s GLN 5 CO -0.00 -0.18 -0.02 0.42 -0.55 0.00 0.00 175.29 174.95 1mut s ILE 6 N -3.63 1.81 -0.40 -2.34 1.09 -0.44 -3.46 121.20 113.84 1mut s ILE 6 Ca 0.04 -2.08 0.01 0.00 -1.10 0.00 0.00 60.65 57.52 1mut s ILE 6 Cb 0.05 -2.73 0.12 0.00 -1.06 0.00 0.00 42.46 38.84 1mut s ILE 6 CO -0.09 -0.13 0.19 0.00 -0.10 0.00 0.00 174.94 174.81 1mut s ALA 7 N -2.88 2.01 0.17 9.38 0.00 -1.24 -3.61 121.76 125.59 1mut s ALA 7 Ca 0.33 -2.33 0.04 0.00 0.00 0.00 0.00 51.96 50.00 1mut s ALA 7 Cb 0.06 -1.82 -0.04 0.00 0.00 0.00 0.00 23.12 21.33 1mut s ALA 7 CO 0.16 -1.94 0.23 0.54 0.00 0.00 0.00 175.76 174.75 1mut s VAL 8 N 0.74 4.98 -0.03 0.00 0.11 0.14 -1.45 120.40 124.89 1mut s VAL 8 Ca 0.15 -0.89 -0.01 0.00 -2.93 0.00 0.00 61.98 58.30 1mut s VAL 8 Cb -0.22 -3.58 0.03 0.00 -1.53 0.00 0.00 36.38 31.08 1mut s VAL 8 CO -0.07 -0.13 0.06 -0.83 -3.33 0.00 0.00 175.10 170.79 1mut s GLY 9 N -3.29 0.13 0.18 6.54 0.00 -1.26 -3.28 107.32 106.34 1mut s GLY 9 Ca 0.33 0.30 0.05 0.00 0.00 0.00 0.00 44.72 45.40 1mut s GLY 9 CO 0.27 1.05 0.18 -0.42 0.00 0.00 0.00 173.10 174.17 1mut s ILE 10 N 1.58 4.67 -0.10 0.90 1.01 -1.25 -4.68 121.20 123.34 1mut s ILE 10 Ca -0.03 -1.05 -0.08 0.00 0.00 0.00 0.00 60.65 59.49 1mut s ILE 10 Cb -0.12 -3.42 0.03 0.00 0.01 0.00 0.00 42.46 38.96 1mut s ILE 10 CO -0.03 -0.15 0.25 -0.63 0.00 0.00 0.00 174.94 174.38 1mut s ILE 11 N -1.81 -0.01 -0.03 2.92 1.01 -1.25 -2.33 121.20 119.70 1mut s ILE 11 Ca 0.32 0.02 -0.01 0.00 0.00 0.00 0.00 60.65 60.98 1mut s ILE 11 Cb -0.10 -0.37 0.03 0.00 0.01 0.00 0.00 42.46 42.04 1mut s ILE 11 CO 0.25 0.01 0.05 -0.60 0.00 0.00 0.00 174.94 174.65 1mut s ARG 12 N 0.32 -0.03 0.00 2.79 3.52 -1.26 -0.20 118.95 124.08 1mut s ARG 12 Ca -0.02 0.26 0.00 0.00 -0.13 0.00 0.00 55.73 55.85 1mut s ARG 12 Cb -0.03 -0.30 0.00 0.00 -1.56 0.00 0.00 34.95 33.06 1mut s ARG 12 CO -0.01 -0.21 0.00 0.27 -0.81 0.00 0.00 175.30 174.54 1mut n ASN 13 N 4.47 0.81 0.00 -2.12 2.04 -1.16 -4.07 115.26 115.22 1mut n ASN 13 Ca -0.22 -0.95 0.06 0.00 -0.44 0.00 0.00 54.58 53.04 1mut n ASN 13 Cb 0.50 0.00 0.34 0.00 -2.53 0.00 0.00 39.78 38.09 1mut n ASN 13 CO 0.00 0.00 0.00 1.21 -0.44 0.00 0.00 177.26 178.03 1mut n GLU 14 N -0.56 0.20 0.00 -3.83 4.07 -1.26 -1.88 120.64 117.38 1mut n GLU 14 Ca 0.00 0.15 0.04 0.00 -0.06 0.00 0.00 57.16 57.29 1mut n GLU 14 Cb 0.00 -1.50 0.24 0.00 -0.06 0.00 0.00 31.44 30.12 1mut n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.06 0.00 0.00 177.13 175.36 1mut n ASN 15 N -1.26 0.00 -3.81 4.31 2.85 -1.26 -4.85 115.26 111.23 1mut n ASN 15 Ca 0.07 -1.65 -0.26 0.00 -0.11 0.00 0.00 54.58 52.62 1mut n ASN 15 Cb 0.10 0.00 0.03 0.00 1.24 0.00 0.00 39.78 41.15 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 -0.63 -3.21 -3.99 1.20 4.05 -0.79 -4.97 115.26 106.91 1mut n ASN 16 Ca 0.06 -0.79 -0.09 0.00 0.45 0.00 0.00 54.58 54.21 1mut n ASN 16 Cb 0.03 -3.99 -0.10 0.00 1.23 0.00 0.00 39.78 36.94 1mut n ASN 16 CO 0.00 0.00 0.00 -1.61 -3.05 0.00 0.00 177.26 172.60 1mut s GLU 17 N -6.33 0.44 0.33 1.20 2.02 -1.26 -3.17 118.70 111.93 1mut s GLU 17 Ca 0.36 -0.78 0.10 0.00 0.02 0.00 0.00 54.97 54.67 1mut s GLU 17 Cb -0.18 0.16 -0.06 0.00 0.10 0.00 0.00 34.13 34.15 1mut s GLU 17 CO 0.82 -0.08 -0.11 0.42 0.02 0.00 0.00 175.26 176.32 1mut s ILE 18 N -2.29 2.35 -0.40 -1.63 1.01 -0.41 -2.99 121.20 116.84 1mut s ILE 18 Ca -0.08 -2.23 0.01 0.00 0.00 0.00 0.00 60.65 58.35 1mut s ILE 18 Cb -0.04 -2.58 0.11 0.00 0.01 0.00 0.00 42.46 39.96 1mut s ILE 18 CO -0.04 -0.25 0.15 0.12 0.00 0.00 0.00 174.94 174.92 1mut s PHE 19 N -2.57 3.63 0.00 3.97 5.36 0.72 -1.40 117.98 127.69 1mut s PHE 19 Ca 0.32 -2.77 0.00 0.00 -0.96 0.00 0.00 56.93 53.52 1mut s PHE 19 Cb 0.00 -3.06 0.00 0.00 -0.34 0.00 0.00 43.02 39.63 1mut s PHE 19 CO 0.16 -0.94 0.00 -0.89 -1.46 0.00 0.00 175.22 172.10 1mut n ILE 20 N 4.25 0.00 -5.17 3.12 -0.00 -1.13 -3.93 119.36 116.50 1mut n ILE 20 Ca 0.02 0.00 -0.31 0.00 -0.00 0.00 0.00 62.75 62.46 1mut n ILE 20 Cb 0.41 -0.01 -0.17 0.00 -0.00 0.00 0.00 39.64 39.87 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 1.04 1.94 -0.08 1.39 -4.23 -1.26 -2.55 115.64 111.89 1mut s THR 21 Ca 0.00 -0.98 -0.05 0.00 -1.18 0.00 0.00 61.69 59.48 1mut s THR 21 Cb 0.00 -1.67 0.04 0.00 1.34 0.00 0.00 72.50 72.21 1mut s THR 21 CO 0.00 0.54 0.20 -0.60 -0.54 0.00 0.00 174.62 174.22 1mut s ARG 22 N 0.11 0.17 -0.99 3.99 3.52 -1.26 -2.68 118.95 121.81 1mut s ARG 22 Ca -0.10 0.42 -0.24 0.00 -0.13 0.00 0.00 55.73 55.67 1mut s ARG 22 Cb -0.15 -0.09 -0.06 0.00 -1.56 0.00 0.00 34.95 33.08 1mut s ARG 22 CO 0.06 -0.13 1.95 -0.98 -0.81 0.00 0.00 175.30 175.38 1mut s ARG 23 N 0.98 2.51 -0.95 5.12 1.70 -1.26 -4.24 118.95 122.82 1mut s ARG 23 Ca -0.07 -0.54 -0.25 0.00 -0.47 0.00 0.00 55.73 54.40 1mut s ARG 23 Cb -0.09 -5.11 -0.08 0.00 -0.57 0.00 0.00 34.95 29.10 1mut s ARG 23 CO -0.06 -3.59 2.02 0.00 -1.08 0.00 0.00 175.30 172.59 1mut s ALA 24 N 10.49 1.48 -0.41 7.88 0.00 -1.26 -4.59 121.76 135.35 1mut s ALA 24 Ca 0.70 -1.52 0.09 0.00 0.00 0.00 0.00 51.96 51.23 1mut s ALA 24 Cb -0.05 -4.59 0.37 0.00 0.00 0.00 0.00 23.12 18.85 1mut s ALA 24 CO 0.04 -5.17 1.14 0.00 0.00 0.00 0.00 175.76 171.76 1mut n ALA 25 N 15.05 0.88 -1.94 0.00 0.00 -1.26 -5.02 120.51 128.23 1mut n ALA 25 Ca 0.42 -1.87 -0.01 0.00 0.00 0.00 0.00 53.44 51.98 1mut n ALA 25 Cb 0.46 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.87 1mut n ALA 25 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1mut n ASP 26 N -0.06 -3.76 -2.97 0.00 2.03 -1.26 -4.96 116.55 105.55 1mut n ASP 26 Ca 0.05 0.06 -0.35 0.00 0.52 0.00 0.00 54.79 55.08 1mut n ASP 26 Cb 0.77 -2.31 0.01 0.00 -0.72 0.00 0.00 41.12 38.88 1mut n ASP 26 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1mut n ALA 27 N -0.87 5.80 -0.05 -1.67 0.00 -1.26 -4.63 120.51 117.83 1mut n ALA 27 Ca 0.02 -4.37 -0.12 0.00 0.00 0.00 0.00 53.44 48.97 1mut n ALA 27 Cb 0.34 -1.50 -0.14 0.00 0.00 0.00 0.00 19.45 18.15 1mut n ALA 27 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.50 175.11 1mut n HIS 28 N -0.38 0.68 0.25 0.00 1.44 -1.26 -4.05 115.22 111.90 1mut n HIS 28 Ca 0.45 0.21 0.12 0.00 -2.01 0.00 0.00 57.72 56.50 1mut n HIS 28 Cb 0.37 -1.11 0.58 0.00 0.12 0.00 0.00 29.99 29.95 1mut n HIS 28 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1mut h MET 29 N 0.01 0.00 -1.45 -1.40 -0.00 -2.01 -3.43 114.93 106.65 1mut h MET 29 Ca -0.41 0.00 0.13 0.00 -0.00 0.00 0.00 59.70 59.42 1mut h MET 29 Cb 2.07 0.00 -0.23 0.00 -0.00 0.00 0.00 31.60 33.44 1mut h MET 29 CO 0.05 0.15 0.10 0.00 -0.00 0.00 0.00 176.91 177.21 1mut s ALA 30 N -3.78 -2.40 0.26 -3.00 0.00 -1.26 -5.15 121.76 106.44 1mut s ALA 30 Ca -0.00 2.19 -0.22 0.00 0.00 0.00 0.00 51.96 53.92 1mut s ALA 30 Cb 0.11 -1.90 -0.09 0.00 0.00 0.00 0.00 23.12 21.24 1mut s ALA 30 CO 0.60 -0.87 0.82 -0.80 0.00 0.00 0.00 175.76 175.50 1mut s ASN 31 N 2.49 7.18 -0.26 0.00 0.01 -1.26 -4.79 114.94 118.30 1mut s ASN 31 Ca -0.05 1.59 -0.19 0.00 -0.71 0.00 0.00 52.86 53.50 1mut s ASN 31 Cb -0.08 -2.49 0.07 0.00 0.41 0.00 0.00 41.25 39.17 1mut s ASN 31 CO -0.18 -0.01 0.67 -1.59 -1.51 0.00 0.00 177.10 174.48 1mut s LYS 32 N -2.00 0.73 0.01 -0.60 0.00 -1.26 -4.78 119.74 111.84 1mut s LYS 32 Ca 0.46 1.06 0.00 0.00 0.00 0.00 0.00 55.97 57.49 1mut s LYS 32 Cb -0.17 0.25 0.00 0.00 0.00 0.00 0.00 37.83 37.91 1mut s LYS 32 CO 0.22 -0.12 0.00 1.28 0.00 0.00 0.00 175.35 176.73 1mut n LEU 33 N 3.52 0.00 0.00 2.77 4.32 -1.02 -4.67 117.00 121.92 1mut n LEU 33 Ca -0.17 -0.04 0.00 0.00 -0.02 0.00 0.00 56.01 55.78 1mut n LEU 33 Cb 0.57 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.37 1mut n LEU 33 CO 0.02 -0.13 0.00 1.21 -1.22 0.00 0.00 177.39 177.27 1mut n GLU 34 N -0.26 0.00 -3.76 3.23 2.13 -1.09 -4.19 120.64 116.69 1mut n GLU 34 Ca -0.00 0.00 -0.29 0.00 0.66 0.00 0.00 57.16 57.53 1mut n GLU 34 Cb 0.01 0.00 -0.16 0.00 0.27 0.00 0.00 31.44 31.56 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 -5.14 1.46 0.00 4.31 0.40 -1.26 -4.28 117.98 113.48 1mut s PHE 35 Ca 0.00 -1.30 0.00 0.00 -0.60 0.00 0.00 56.93 55.03 1mut s PHE 35 Cb 0.00 -1.35 0.00 0.00 0.51 0.00 0.00 43.02 42.18 1mut s PHE 35 CO 0.00 -0.73 0.00 -2.30 0.70 0.00 0.00 175.22 172.89 1mut n PRO 36 N 4.92 2.51 0.00 0.24 -0.02 -1.26 -4.94 135.00 136.45 1mut n PRO 36 Ca -0.07 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.41 1mut n PRO 36 Cb 0.45 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.93 1mut n PRO 36 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1mut n GLY 37 N 0.00 3.88 0.92 -1.23 0.00 -0.59 -4.30 105.19 103.88 1mut n GLY 37 Ca 0.00 -0.97 0.05 0.00 0.00 0.00 0.00 46.02 45.10 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 -1.42 2.98 0.42 -0.02 0.00 -0.53 -4.20 105.19 102.42 1mut n GLY 38 Ca 0.00 -0.99 0.05 0.00 0.00 0.00 0.00 46.02 45.08 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 -0.37 -0.98 -2.81 1.61 4.01 -1.26 -4.83 118.16 113.53 1mut n LYS 39 Ca 0.12 0.80 -0.11 0.00 -0.51 0.00 0.00 58.31 58.61 1mut n LYS 39 Cb 0.88 -1.14 0.07 0.00 -0.51 0.00 0.00 35.03 34.33 1mut n LYS 39 CO 0.00 0.00 0.00 1.51 -1.11 0.00 0.00 177.40 177.80 1mut n ILE 40 N -2.69 0.00 0.00 -0.18 3.06 -1.22 -3.69 119.36 114.64 1mut n ILE 40 Ca -0.03 -2.16 0.00 0.00 -2.50 0.00 0.00 62.75 58.06 1mut n ILE 40 Cb 0.20 1.06 0.00 0.00 0.54 0.00 0.00 39.64 41.45 1mut n ILE 40 CO 0.00 0.00 0.00 -0.62 -2.50 0.00 0.00 176.55 173.43 1mut n GLU 41 N 0.22 0.00 -0.91 9.51 -0.58 -1.26 -4.71 120.64 122.91 1mut n GLU 41 Ca 0.09 0.00 -0.35 0.00 -0.42 0.00 0.00 57.16 56.47 1mut n GLU 41 Cb 0.71 0.00 0.08 0.00 -0.57 0.00 0.00 31.44 31.66 1mut n GLU 41 CO 0.00 0.00 0.00 -1.33 -0.48 0.00 0.00 177.13 175.32 1mut n MET 42 N 0.00 -0.28 0.00 3.49 2.81 -1.26 -4.81 117.12 117.07 1mut n MET 42 Ca 0.00 -0.07 0.00 0.00 -1.81 0.00 0.00 57.70 55.82 1mut n MET 42 Cb 0.00 -1.30 0.00 0.00 -0.71 0.00 0.00 33.22 31.21 1mut n MET 42 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1mut n GLY 43 N 2.81 -0.01 1.63 3.03 0.00 -1.26 -5.01 105.19 106.38 1mut n GLY 43 Ca 0.01 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.46 1mut n GLY 43 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1mut n GLU 44 N 0.00 0.00 -3.67 1.61 4.71 -1.26 -5.04 120.64 116.99 1mut n GLU 44 Ca 0.00 0.00 -0.13 0.00 -0.01 0.00 0.00 57.16 57.02 1mut n GLU 44 Cb 0.00 -0.11 -0.04 0.00 -1.01 0.00 0.00 31.44 30.29 1mut n GLU 44 CO 0.00 0.00 0.00 2.41 0.09 0.00 0.00 177.13 179.63 1mut n THR 45 N -3.06 0.00 0.40 2.62 -1.04 -1.26 -4.97 114.28 106.97 1mut n THR 45 Ca 0.00 -1.65 0.07 0.00 -2.04 0.00 0.00 64.05 60.43 1mut n THR 45 Cb 0.00 0.95 0.29 0.00 -1.82 0.00 0.00 70.33 69.75 1mut n THR 45 CO 0.00 0.00 0.00 -0.81 -0.64 0.00 0.00 175.07 173.62 1mut n PRO 46 N -0.50 0.03 -0.10 -2.82 -0.05 -1.26 -1.17 135.00 129.13 1mut n PRO 46 Ca 0.02 0.32 -0.16 0.00 -0.05 0.00 0.00 63.50 63.63 1mut n PRO 46 Cb 0.50 -1.56 -0.05 0.00 -0.05 0.00 0.00 33.50 32.33 1mut n PRO 46 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 175.50 175.84 1mut n GLU 47 N -1.62 0.53 -0.37 0.54 1.02 -1.26 -4.33 120.64 115.15 1mut n GLU 47 Ca 0.03 0.22 0.00 0.00 -0.02 0.00 0.00 57.16 57.39 1mut n GLU 47 Cb 0.15 -1.42 0.14 0.00 -0.02 0.00 0.00 31.44 30.29 1mut n GLU 47 CO 0.00 0.00 0.00 0.37 1.18 0.00 0.00 177.13 178.68 1mut h GLN 48 N -0.96 1.21 -0.66 3.49 4.15 -1.95 0.93 115.11 121.32 1mut h GLN 48 Ca -0.26 -0.07 0.07 0.00 0.77 0.00 0.00 58.65 59.15 1mut h GLN 48 Cb 1.21 -0.27 -0.10 0.00 0.21 0.00 0.00 27.48 28.53 1mut h GLN 48 CO -0.16 0.80 -0.57 0.00 -1.93 0.00 0.00 178.83 176.97 1mut h ALA 49 N 1.41 -0.69 0.00 3.38 0.00 -1.37 0.23 119.26 122.23 1mut h ALA 49 Ca 0.40 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.36 1mut h ALA 49 Cb 0.02 1.24 0.00 0.00 0.00 0.00 0.00 17.79 19.05 1mut h ALA 49 CO -0.13 -1.02 -0.08 1.55 0.00 0.00 0.00 179.25 179.57 1mut n VAL 50 N -5.32 0.18 0.02 0.00 3.14 -0.98 -3.13 118.33 112.24 1mut n VAL 50 Ca -0.01 -0.09 -0.13 0.00 -2.96 0.00 0.00 64.34 61.15 1mut n VAL 50 Cb 0.31 -0.43 -0.09 0.00 -1.06 0.00 0.00 33.84 32.57 1mut n VAL 50 CO 0.00 0.00 0.00 1.62 -6.46 0.00 0.00 176.83 171.99 1mut h VAL 51 N 0.00 1.19 -0.60 1.55 3.04 0.20 0.31 116.25 121.94 1mut h VAL 51 Ca 0.00 -0.69 0.02 0.00 -1.01 0.00 0.00 66.70 65.01 1mut h VAL 51 Cb 0.58 1.65 -0.03 0.00 -2.01 0.00 0.00 31.29 31.47 1mut h VAL 51 CO 0.00 0.18 0.40 0.03 -1.01 0.00 0.00 177.57 177.16 1mut h ARG 52 N -0.34 0.75 0.00 4.17 2.47 -1.24 0.16 114.38 120.33 1mut h ARG 52 Ca -0.00 -0.04 -0.02 0.00 -1.26 0.00 0.00 59.98 58.65 1mut h ARG 52 Cb 0.32 -0.17 -0.00 0.00 -1.65 0.00 0.00 29.97 28.47 1mut h ARG 52 CO 0.01 0.49 -0.08 0.93 0.56 0.00 0.00 179.97 181.88 1mut h GLU 53 N 0.77 0.00 0.58 0.04 5.08 -1.30 -0.76 114.58 118.99 1mut h GLU 53 Ca 0.23 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.56 1mut h GLU 53 Cb -0.02 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.23 1mut h GLU 53 CO -0.05 0.08 -0.28 1.25 -1.00 0.00 0.00 179.01 179.01 1mut h LEU 54 N 0.00 -0.65 0.00 1.33 6.46 0.26 -2.77 115.31 119.93 1mut h LEU 54 Ca -0.00 0.01 -0.06 0.00 -0.12 0.00 0.00 57.88 57.71 1mut h LEU 54 Cb 0.71 0.17 -0.01 0.00 -0.73 0.00 0.00 40.66 40.80 1mut h LEU 54 CO 0.01 -0.44 -0.33 1.56 -0.62 0.00 0.00 178.44 178.62 1mut h GLN 55 N -0.82 0.00 -0.73 1.25 4.20 -1.52 -1.75 115.11 115.74 1mut h GLN 55 Ca -0.08 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.63 1mut h GLN 55 Cb 0.61 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.39 1mut h GLN 55 CO 0.13 0.25 0.00 0.39 -0.67 0.00 0.00 178.83 178.93 1mut n GLU 56 N -3.13 1.11 0.12 1.46 1.02 -0.30 -4.11 120.64 116.81 1mut n GLU 56 Ca 0.02 -0.10 0.00 0.00 -0.02 0.00 0.00 57.16 57.06 1mut n GLU 56 Cb 0.64 -1.39 0.00 0.00 -0.02 0.00 0.00 31.44 30.67 1mut n GLU 56 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1mut n GLU 57 N -0.10 0.00 0.00 3.49 -0.58 -1.06 -4.95 120.64 117.44 1mut n GLU 57 Ca 0.01 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.75 1mut n GLU 57 Cb 0.21 -0.05 0.00 0.00 -0.57 0.00 0.00 31.44 31.03 1mut n GLU 57 CO 0.00 0.00 0.00 1.33 -0.48 0.00 0.00 177.13 177.98 1mut n VAL 58 N -3.36 0.00 -1.05 2.62 0.24 -1.18 -5.02 118.33 110.59 1mut n VAL 58 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 1mut n VAL 58 Cb 0.00 -0.46 0.00 0.00 -1.47 0.00 0.00 33.84 31.91 1mut n VAL 58 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1mut n GLY 59 N 2.21 1.09 0.00 7.63 0.00 -0.67 -4.62 105.19 110.83 1mut n GLY 59 Ca 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 46.02 45.68 1mut n GLY 59 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1mut n ILE 60 N -1.60 0.00 -0.35 -0.61 -5.35 -1.26 -4.48 119.36 105.71 1mut n ILE 60 Ca 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.48 1mut n ILE 60 Cb 0.23 -1.37 0.00 0.00 -1.74 0.00 0.00 39.64 36.75 1mut n ILE 60 CO 0.00 0.00 0.00 1.07 -1.76 0.00 0.00 176.55 175.86 1mut n THR 61 N -0.87 0.00 0.29 7.28 5.66 -1.26 -4.82 114.28 120.55 1mut n THR 61 Ca 0.00 0.00 0.16 0.00 -3.05 0.00 0.00 64.05 61.16 1mut n THR 61 Cb 0.00 -0.07 0.88 0.00 -1.55 0.00 0.00 70.33 69.59 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 1.84 0.00 0.00 1.09 0.13 -1.86 -3.22 132.00 129.98 1mut h PRO 62 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 1mut h PRO 62 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 1mut h PRO 62 CO 0.00 0.05 -0.04 1.96 -0.23 0.00 0.00 178.00 179.74 1mut h GLN 63 N 0.00 0.00 0.00 0.86 1.08 -1.87 -3.49 115.11 111.70 1mut h GLN 63 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1mut h GLN 63 Cb 0.23 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.66 1mut h GLN 63 CO 0.01 0.00 0.00 1.58 -0.95 0.00 0.00 178.83 179.47 1mut n HIS 64 N -2.49 0.00 -4.18 2.96 -0.00 -1.21 -4.96 115.22 105.34 1mut n HIS 64 Ca -0.01 0.00 -0.12 0.00 0.46 0.00 0.00 57.72 58.05 1mut n HIS 64 Cb 0.02 0.00 -0.09 0.00 -0.12 0.00 0.00 29.99 29.80 1mut n HIS 64 CO 0.00 0.00 0.00 -0.59 0.46 0.00 0.00 176.34 176.21 1mut s PHE 65 N -2.00 1.10 -0.29 1.57 -0.71 -1.26 -1.67 117.98 114.72 1mut s PHE 65 Ca 0.00 -1.31 -0.15 0.00 -1.04 0.00 0.00 56.93 54.42 1mut s PHE 65 Cb 0.00 -0.45 0.11 0.00 -1.21 0.00 0.00 43.02 41.47 1mut s PHE 65 CO 0.00 -0.73 0.80 -1.12 -1.34 0.00 0.00 175.22 172.83 1mut s SER 66 N -3.16 -0.79 -0.12 1.98 0.01 -0.97 -4.84 113.70 105.81 1mut s SER 66 Ca 0.36 1.24 -0.29 0.00 1.31 0.00 0.00 55.95 58.57 1mut s SER 66 Cb 0.05 1.41 -0.01 0.00 0.21 0.00 0.00 66.02 67.68 1mut s SER 66 CO 0.13 -0.19 1.00 -0.22 0.41 0.00 0.00 173.24 174.37 1mut s LEU 67 N 1.67 4.23 -0.06 2.44 2.96 -1.26 -2.75 118.68 125.91 1mut s LEU 67 Ca -0.09 1.50 -0.24 0.00 -0.22 0.00 0.00 54.13 55.08 1mut s LEU 67 Cb -0.05 -3.54 -0.19 0.00 0.50 0.00 0.00 46.19 42.91 1mut s LEU 67 CO -0.18 -0.46 0.98 2.19 -1.32 0.00 0.00 176.35 177.55 1mut h PHE 68 N 7.13 -0.09 0.00 5.38 -0.00 -1.83 -3.46 116.94 124.07 1mut h PHE 68 Ca -0.30 -0.00 0.00 0.00 -0.00 0.00 0.00 57.97 57.67 1mut h PHE 68 Cb 1.14 0.03 0.00 0.00 -0.00 0.00 0.00 35.95 37.12 1mut h PHE 68 CO 0.71 0.46 0.00 -1.91 -0.00 0.00 0.00 178.31 177.57 1mut n GLU 69 N -4.84 0.00 -3.79 6.09 2.13 -1.26 -5.05 120.64 113.91 1mut n GLU 69 Ca -0.08 0.00 -0.21 0.00 0.66 0.00 0.00 57.16 57.53 1mut n GLU 69 Cb 0.30 0.00 -0.04 0.00 0.27 0.00 0.00 31.44 31.97 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 -0.87 2.69 0.00 5.31 -2.85 -1.26 -4.67 119.74 118.09 1mut s LYS 70 Ca 0.00 -1.33 0.00 0.00 -1.00 0.00 0.00 55.97 53.64 1mut s LYS 70 Cb 0.00 -2.46 -0.00 0.00 -2.06 0.00 0.00 37.83 33.31 1mut s LYS 70 CO 0.00 0.06 0.00 1.47 0.10 0.00 0.00 175.35 176.98 1mut n LEU 71 N -1.39 0.00 -3.83 2.77 -0.00 -1.23 -4.94 117.00 108.38 1mut n LEU 71 Ca -0.01 -0.03 -0.12 0.00 -0.00 0.00 0.00 56.01 55.85 1mut n LEU 71 Cb 0.60 0.01 -0.10 0.00 -0.00 0.00 0.00 43.42 43.93 1mut n LEU 71 CO 0.42 -0.00 -0.14 -0.70 -0.00 0.00 0.00 177.39 176.97 1mut s GLU 72 N -2.02 0.42 -0.44 1.47 2.12 -1.26 -4.00 118.70 114.99 1mut s GLU 72 Ca 0.00 -0.15 0.05 0.00 0.36 0.00 0.00 54.97 55.23 1mut s GLU 72 Cb 0.00 0.18 0.18 0.00 0.26 0.00 0.00 34.13 34.75 1mut s GLU 72 CO 0.00 -0.09 0.44 0.98 -0.54 0.00 0.00 175.26 176.04 1mut n TYR 73 N 1.94 -1.65 -2.70 5.30 4.19 -0.32 -5.00 117.16 118.91 1mut n TYR 73 Ca -0.19 -2.83 -0.43 0.00 3.31 0.00 0.00 57.90 57.76 1mut n TYR 73 Cb 0.57 0.56 -0.03 0.00 0.49 0.00 0.00 39.34 40.93 1mut n TYR 73 CO 0.00 0.00 0.00 -2.00 0.91 0.00 0.00 176.86 175.77 1mut s GLU 74 N 0.25 3.92 0.95 2.98 -6.30 -1.26 -2.40 118.70 116.85 1mut s GLU 74 Ca 0.32 0.79 -0.15 0.00 -2.50 0.00 0.00 54.97 53.43 1mut s GLU 74 Cb 0.03 -3.79 0.19 0.00 0.00 0.00 0.00 34.13 30.56 1mut s GLU 74 CO -0.16 -0.99 1.29 -0.06 0.02 0.00 0.00 175.26 175.35 1mut s PHE 75 N 3.70 1.76 -1.12 5.30 0.40 0.18 -4.88 117.98 123.32 1mut s PHE 75 Ca 0.43 0.40 0.05 0.00 -0.60 0.00 0.00 56.93 57.20 1mut s PHE 75 Cb -0.11 -3.99 0.22 0.00 0.51 0.00 0.00 43.02 39.65 1mut s PHE 75 CO 0.19 -2.58 1.11 -0.35 0.70 0.00 0.00 175.22 174.30 1mut n PRO 76 N -3.75 0.02 -0.02 0.24 -0.04 -1.26 -3.53 135.00 126.66 1mut n PRO 76 Ca 0.14 0.37 -0.02 0.00 -0.04 0.00 0.00 63.50 63.94 1mut n PRO 76 Cb 0.60 -1.50 -0.01 0.00 -0.04 0.00 0.00 33.50 32.55 1mut n PRO 76 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1mut n ASP 77 N -1.44 0.57 -1.96 3.54 -0.08 -1.26 -5.10 116.55 110.82 1mut n ASP 77 Ca 0.01 0.10 -0.04 0.00 -1.51 0.00 0.00 54.79 53.35 1mut n ASP 77 Cb 0.05 -0.51 -0.01 0.00 2.34 0.00 0.00 41.12 42.99 1mut n ASP 77 CO 0.00 0.00 0.00 -2.11 0.12 0.00 0.00 177.20 175.21 1mut n ARG 78 N -3.07 1.01 -3.50 -0.67 1.85 -1.23 -4.32 116.66 106.73 1mut n ARG 78 Ca -0.04 -0.59 -0.42 0.00 -1.00 0.00 0.00 57.85 55.80 1mut n ARG 78 Cb 0.14 0.30 -0.05 0.00 -1.05 0.00 0.00 32.46 31.80 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 -1.72 3.70 -0.28 2.89 3.76 -1.26 -0.65 115.29 121.73 1mut s HIS 79 Ca 0.03 -2.43 -0.28 0.00 -0.15 0.00 0.00 55.06 52.24 1mut s HIS 79 Cb 0.00 -3.54 0.01 0.00 1.11 0.00 0.00 32.58 30.16 1mut s HIS 79 CO 0.02 -0.91 0.99 0.42 -0.85 0.00 0.00 174.74 174.41 1mut s ILE 80 N -0.23 4.65 0.07 0.60 -1.09 -1.01 -2.57 121.20 121.63 1mut s ILE 80 Ca 0.20 1.73 0.09 0.00 -2.23 0.00 0.00 60.65 60.44 1mut s ILE 80 Cb -0.13 -4.30 -0.03 0.00 -1.58 0.00 0.00 42.46 36.41 1mut s ILE 80 CO -0.07 -0.29 -0.25 0.42 -1.23 0.00 0.00 174.94 173.52 1mut s THR 81 N 3.28 2.34 -0.08 2.92 -4.23 -1.04 -1.18 115.64 117.66 1mut s THR 81 Ca 0.41 -1.47 0.00 0.00 -1.18 0.00 0.00 61.69 59.46 1mut s THR 81 Cb -0.14 -1.98 0.02 0.00 1.34 0.00 0.00 72.50 71.75 1mut s THR 81 CO 0.11 0.26 -0.07 -0.22 -0.54 0.00 0.00 174.62 174.16 1mut s LEU 82 N -1.58 1.22 -0.15 4.79 1.98 -1.26 -1.32 118.68 122.36 1mut s LEU 82 Ca 0.13 -0.24 0.02 0.00 -2.89 0.00 0.00 54.13 51.15 1mut s LEU 82 Cb -0.10 -0.71 0.01 0.00 0.66 0.00 0.00 46.19 46.05 1mut s LEU 82 CO 0.04 -0.09 -0.20 0.86 -1.89 0.00 0.00 176.35 175.08 1mut s TRP 83 N 1.38 2.72 -0.29 5.38 -0.11 -1.24 -3.49 118.94 123.29 1mut s TRP 83 Ca -0.02 -1.31 0.00 0.00 1.22 0.00 0.00 56.10 55.99 1mut s TRP 83 Cb -0.14 -1.85 0.09 0.00 -1.50 0.00 0.00 33.47 30.07 1mut s TRP 83 CO -0.04 -0.61 0.05 -0.59 -4.62 0.00 0.00 176.95 171.15 1mut s PHE 84 N 0.90 2.10 -0.75 5.86 -0.71 -1.25 -0.68 117.98 123.45 1mut s PHE 84 Ca -0.05 -1.84 -0.25 0.00 -1.04 0.00 0.00 56.93 53.75 1mut s PHE 84 Cb -0.15 -1.81 0.05 0.00 -1.21 0.00 0.00 43.02 39.90 1mut s PHE 84 CO -0.03 -0.84 1.21 1.67 -1.34 0.00 0.00 175.22 175.89 1mut s TRP 85 N 1.48 2.43 -0.04 3.49 1.48 -1.21 -4.39 118.94 122.19 1mut s TRP 85 Ca 0.06 -0.29 -0.30 0.00 -1.06 0.00 0.00 56.10 54.51 1mut s TRP 85 Cb -0.18 -4.54 -0.07 0.00 -1.16 0.00 0.00 33.47 27.53 1mut s TRP 85 CO -0.17 -1.94 1.87 -1.17 -4.06 0.00 0.00 176.95 171.48 1mut s LEU 86 N 5.15 4.25 0.00 -4.66 1.98 -1.11 -3.90 118.68 120.38 1mut s LEU 86 Ca 0.32 2.36 0.00 0.00 -2.89 0.00 0.00 54.13 53.93 1mut s LEU 86 Cb -0.10 -3.53 0.00 0.00 0.66 0.00 0.00 46.19 43.22 1mut s LEU 86 CO 0.11 -1.13 0.00 1.33 -1.89 0.00 0.00 176.35 174.77 1mut n VAL 87 N 5.84 0.00 0.00 1.68 0.24 -0.98 -2.29 118.33 122.81 1mut n VAL 87 Ca 0.20 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.50 1mut n VAL 87 Cb 0.42 -1.94 0.00 0.00 -1.47 0.00 0.00 33.84 30.86 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 -0.76 0.00 -3.84 7.34 1.02 -0.67 -4.58 120.64 119.15 1mut n GLU 88 Ca 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 57.16 57.07 1mut n GLU 88 Cb 0.00 -0.58 -0.01 0.00 -0.02 0.00 0.00 31.44 30.82 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 -1.89 1.76 0.07 3.49 3.00 -1.07 -4.34 118.95 119.97 1mut s ARG 89 Ca 0.00 -1.00 -0.12 0.00 0.00 0.00 0.00 55.73 54.61 1mut s ARG 89 Cb 0.00 0.58 0.04 0.00 0.00 0.00 0.00 34.95 35.57 1mut s ARG 89 CO 0.00 -0.81 0.55 -2.67 0.00 0.00 0.00 175.30 172.37 1mut n TRP 90 N -0.47 -0.84 0.00 -0.53 2.14 -1.26 -3.29 117.44 113.19 1mut n TRP 90 Ca -0.05 -0.59 0.00 0.00 2.07 0.00 0.00 57.50 58.93 1mut n TRP 90 Cb 0.59 0.29 0.00 0.00 -0.81 0.00 0.00 31.31 31.38 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 -0.39 2.13 0.00 -2.67 2.13 -1.26 -4.78 120.64 115.79 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 0.30 -0.98 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 3.15 -0.06 3.57 8.31 0.00 -1.26 -5.04 105.19 113.86 1mut n GLY 92 Ca 0.00 -1.58 -0.35 0.00 0.00 0.00 0.00 46.02 44.10 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 0.03 3.85 0.26 1.61 2.02 -1.26 -4.92 118.70 120.29 1mut s GLU 93 Ca 0.00 -0.41 -0.31 0.00 0.02 0.00 0.00 54.97 54.27 1mut s GLU 93 Cb 0.00 -3.17 -0.12 0.00 0.10 0.00 0.00 34.13 30.94 1mut s GLU 93 CO 0.00 0.18 1.59 -0.35 0.02 0.00 0.00 175.26 176.70 1mut n PRO 94 N 3.81 2.59 -1.95 0.39 -0.04 -1.26 -4.57 135.00 133.97 1mut n PRO 94 Ca -0.17 0.92 -0.05 0.00 -0.04 0.00 0.00 63.50 64.17 1mut n PRO 94 Cb 0.52 -2.70 -0.00 0.00 -0.04 0.00 0.00 33.50 31.28 1mut n PRO 94 CO 0.00 0.00 0.00 -2.67 -0.04 0.00 0.00 175.50 172.79 1mut n TRP 95 N 2.52 -1.24 0.00 0.54 4.27 -1.26 -4.93 117.44 117.33 1mut n TRP 95 Ca 0.11 -0.42 0.00 0.00 -3.89 0.00 0.00 57.50 53.30 1mut n TRP 95 Cb 0.35 -0.08 0.00 0.00 -1.36 0.00 0.00 31.31 30.22 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 3.82 3.71 3.70 -1.67 0.00 -1.26 -4.79 105.19 108.69 1mut n GLY 96 Ca -0.01 -0.55 -0.42 0.00 0.00 0.00 0.00 46.02 45.04 1mut n GLY 96 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1mut s LYS 97 N 0.00 4.23 -0.23 1.61 -2.85 -1.26 -1.54 119.74 119.70 1mut s LYS 97 Ca 0.00 2.25 -0.18 0.00 -1.00 0.00 0.00 55.97 57.04 1mut s LYS 97 Cb 0.00 -3.48 -0.17 0.00 -2.06 0.00 0.00 37.83 32.12 1mut s LYS 97 CO 0.00 -0.66 0.01 -1.91 0.10 0.00 0.00 175.35 172.90 1mut n GLU 98 N 5.10 0.58 0.00 1.78 2.13 -1.26 -4.70 120.64 124.27 1mut n GLU 98 Ca 0.15 0.45 0.00 0.00 0.66 0.00 0.00 57.16 58.42 1mut n GLU 98 Cb 0.41 -1.65 0.00 0.00 0.27 0.00 0.00 31.44 30.46 1mut n GLU 98 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1mut n GLY 99 N 1.40 -0.32 3.75 8.31 0.00 -1.26 -5.07 105.19 111.99 1mut n GLY 99 Ca -0.40 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.39 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 -0.23 2.63 0.39 1.61 -0.21 -1.26 -5.02 119.66 117.57 1mut s GLN 100 Ca 0.00 -1.24 0.12 0.00 0.02 0.00 0.00 55.36 54.26 1mut s GLN 100 Cb 0.00 -2.37 0.78 0.00 1.00 0.00 0.00 33.01 32.41 1mut s GLN 100 CO 0.00 0.35 1.87 -1.00 -2.12 0.00 0.00 175.29 174.39 1mut h PRO 101 N 1.64 0.05 -3.15 2.91 0.13 -1.96 -3.44 132.00 128.17 1mut h PRO 101 Ca -0.46 -0.01 0.30 0.00 -0.87 0.00 0.00 66.00 64.96 1mut h PRO 101 Cb 1.24 -0.00 -0.16 0.00 0.13 0.00 0.00 31.00 32.21 1mut h PRO 101 CO 0.61 0.34 -1.02 0.41 -0.23 0.00 0.00 178.00 178.11 1mut n GLY 102 N -0.63 -2.70 0.00 1.56 0.00 -1.26 -4.97 105.19 97.18 1mut n GLY 102 Ca -0.02 -0.87 0.00 0.00 0.00 0.00 0.00 46.02 45.13 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 -4.13 0.00 -4.32 1.61 0.28 -1.06 -4.79 120.64 108.24 1mut n GLU 103 Ca -0.07 0.00 -0.34 0.00 -0.16 0.00 0.00 57.16 56.59 1mut n GLU 103 Cb 0.61 0.00 -0.11 0.00 1.43 0.00 0.00 31.44 33.37 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 -7.73 3.10 0.05 -1.84 0.52 -1.26 -2.83 118.94 108.95 1mut s TRP 104 Ca 0.00 -0.10 0.03 0.00 0.02 0.00 0.00 56.10 56.05 1mut s TRP 104 Cb 0.00 -1.94 -0.04 0.00 -1.15 0.00 0.00 33.47 30.34 1mut s TRP 104 CO 0.00 0.12 0.00 1.41 0.02 0.00 0.00 176.95 178.51 1mut s MET 105 N 0.07 2.66 0.15 4.98 -2.45 -0.49 -4.85 119.30 119.37 1mut s MET 105 Ca 0.01 -0.73 -0.26 0.00 -1.25 0.00 0.00 55.69 53.46 1mut s MET 105 Cb -0.13 -2.60 -0.07 0.00 1.25 0.00 0.00 34.83 33.27 1mut s MET 105 CO 0.02 0.58 0.80 0.45 1.05 0.00 0.00 175.02 177.92 1mut s SER 106 N -1.98 7.39 -0.84 1.11 0.15 -1.26 -1.29 113.70 116.98 1mut s SER 106 Ca 0.23 1.64 0.01 0.00 0.70 0.00 0.00 55.95 58.54 1mut s SER 106 Cb -0.12 -2.51 0.33 0.00 -1.71 0.00 0.00 66.02 62.02 1mut s SER 106 CO 0.15 0.16 1.47 -0.11 1.20 0.00 0.00 173.24 176.10 1mut n LEU 107 N 1.87 6.19 -1.41 3.45 0.00 -1.19 -4.71 117.00 121.20 1mut n LEU 107 Ca -0.04 -5.50 0.05 0.00 0.00 0.00 0.00 56.01 50.52 1mut n LEU 107 Cb 0.49 -0.91 0.27 0.00 0.00 0.00 0.00 43.42 43.27 1mut n LEU 107 CO 0.47 2.17 0.67 0.52 0.00 0.00 0.00 177.39 181.23 1mut n VAL 108 N -0.15 1.79 0.00 1.96 0.31 -1.26 -4.54 118.33 116.44 1mut n VAL 108 Ca 0.41 -0.93 0.00 0.00 -0.01 0.00 0.00 64.34 63.81 1mut n VAL 108 Cb 0.32 -0.30 0.00 0.00 -0.91 0.00 0.00 33.84 32.94 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 0.48 0.00 3.39 2.92 0.00 -1.26 -5.12 105.19 105.61 1mut n GLY 109 Ca 0.19 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.75 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 -1.31 -4.17 0.99 4.77 -1.26 -4.97 117.00 111.05 1mut n LEU 110 Ca 0.00 1.02 -0.14 0.00 -0.03 0.00 0.00 56.01 56.86 1mut n LEU 110 Cb 0.00 -0.98 -0.11 0.00 -2.33 0.00 0.00 43.42 40.00 1mut n LEU 110 CO 0.00 -3.19 -0.41 0.21 -1.33 0.00 0.00 177.39 172.67 1mut s ASN 111 N -0.96 1.36 0.57 -1.43 2.47 -1.26 -4.86 114.94 110.83 1mut s ASN 111 Ca 0.62 -0.83 0.38 0.00 0.42 0.00 0.00 52.86 53.44 1mut s ASN 111 Cb -0.79 0.03 1.89 0.00 -1.45 0.00 0.00 41.25 40.92 1mut s ASN 111 CO 0.59 -0.30 2.14 0.00 -3.72 0.00 0.00 177.10 175.80 1mut h ALA 112 N 3.50 1.00 -0.45 1.71 0.00 -1.92 -0.25 119.26 122.85 1mut h ALA 112 Ca -0.37 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 54.46 1mut h ALA 112 Cb 1.19 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.93 1mut h ALA 112 CO 0.54 0.00 0.11 -3.47 0.00 0.00 0.00 179.25 176.43 1mut n ASP 113 N -2.93 3.96 0.00 0.00 2.03 -1.26 -4.03 116.55 114.32 1mut n ASP 113 Ca -0.01 -2.72 0.14 0.00 0.52 0.00 0.00 54.79 52.72 1mut n ASP 113 Cb 0.14 -0.65 0.81 0.00 -0.72 0.00 0.00 41.12 40.71 1mut n ASP 113 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1mut n ASP 114 N 0.16 0.00 -3.44 1.67 -0.08 -0.11 -4.80 116.55 109.96 1mut n ASP 114 Ca 0.23 -0.68 -0.12 0.00 -1.51 0.00 0.00 54.79 52.72 1mut n ASP 114 Cb 0.97 -0.08 -0.02 0.00 2.34 0.00 0.00 41.12 44.33 1mut n ASP 114 CO 0.00 0.00 0.00 0.72 0.12 0.00 0.00 177.20 178.04 1mut s PHE 115 N -2.16 -0.52 -0.23 -0.67 -0.12 -1.26 -2.42 117.98 110.61 1mut s PHE 115 Ca 0.39 0.30 -0.37 0.00 -0.05 0.00 0.00 56.93 57.20 1mut s PHE 115 Cb 0.20 0.56 -0.17 0.00 -0.63 0.00 0.00 43.02 42.98 1mut s PHE 115 CO 0.36 -0.84 1.13 -2.30 -0.05 0.00 0.00 175.22 173.52 1mut n PRO 116 N -0.37 0.00 -1.73 1.99 -0.02 -1.26 -4.81 135.00 128.79 1mut n PRO 116 Ca -0.16 0.00 -0.40 0.00 -2.02 0.00 0.00 63.50 60.92 1mut n PRO 116 Cb 0.65 -1.25 0.03 0.00 -0.02 0.00 0.00 33.50 32.90 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 2.38 1.89 0.00 0.52 -0.02 -1.26 -4.57 135.00 133.94 1mut n PRO 117 Ca 0.22 0.68 0.00 0.00 -2.02 0.00 0.00 63.50 62.38 1mut n PRO 117 Cb 0.00 -2.51 0.00 0.00 -0.02 0.00 0.00 33.50 30.97 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 -0.56 0.00 -2.11 3.55 0.00 -1.26 -5.00 120.51 115.12 1mut n ALA 118 Ca 0.08 0.00 -0.25 0.00 0.00 0.00 0.00 53.44 53.27 1mut n ALA 118 Cb 0.42 0.00 0.02 0.00 0.00 0.00 0.00 19.45 19.89 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 4.90 -0.32 0.00 5.03 -1.26 -4.84 115.26 118.77 1mut n ASN 119 Ca 0.00 -3.74 -0.01 0.00 0.87 0.00 0.00 54.58 51.69 1mut n ASN 119 Cb 0.00 -0.37 0.15 0.00 -1.02 0.00 0.00 39.78 38.54 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 2.27 1.21 -0.28 3.52 5.08 -1.94 0.16 114.58 124.60 1mut h GLU 120 Ca 0.36 -0.08 -0.01 0.00 -1.00 0.00 0.00 59.36 58.63 1mut h GLU 120 Cb 1.40 -0.27 -0.01 0.00 0.50 0.00 0.00 28.75 30.37 1mut h GLU 120 CO 0.78 0.81 0.14 -1.35 -1.00 0.00 0.00 179.01 178.39 1mut h PRO 121 N 1.24 0.40 0.00 2.33 0.11 -2.00 -0.83 132.00 133.25 1mut h PRO 121 Ca 0.33 -0.06 -0.29 0.00 0.11 0.00 0.00 66.00 66.09 1mut h PRO 121 Cb -0.13 -0.07 -0.05 0.00 0.11 0.00 0.00 31.00 30.86 1mut h PRO 121 CO -0.07 0.38 -1.71 0.28 -0.21 0.00 0.00 178.00 176.67 1mut n VAL 122 N -4.80 1.61 0.00 3.15 0.31 -1.20 -3.85 118.33 113.55 1mut n VAL 122 Ca -0.02 -0.80 -0.00 0.00 -0.01 0.00 0.00 64.34 63.51 1mut n VAL 122 Cb 0.10 -1.04 0.30 0.00 -0.91 0.00 0.00 33.84 32.28 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 1.20 0.00 2.52 1.08 -0.98 -0.68 117.51 120.65 1mut h ILE 123 Ca -0.29 -0.80 -0.00 0.00 -0.39 0.00 0.00 64.86 63.39 1mut h ILE 123 Cb 2.02 0.96 -0.00 0.00 -3.07 0.00 0.00 36.82 36.73 1mut h ILE 123 CO 0.08 0.27 -0.00 0.00 -0.69 0.00 0.00 178.15 177.81 1mut h ALA 124 N 1.50 1.03 0.00 1.87 0.00 -1.25 -2.54 119.26 119.88 1mut h ALA 124 Ca 0.10 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1mut h ALA 124 Cb 0.34 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1mut h ALA 124 CO 0.01 0.00 -0.03 -0.22 0.00 0.00 0.00 179.25 179.01 1mut h LYS 125 N 0.00 0.00 -0.97 0.00 1.63 -1.28 -3.34 116.57 112.61 1mut h LYS 125 Ca -0.00 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.80 1mut h LYS 125 Cb 0.05 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.68 1mut h LYS 125 CO 0.00 0.00 0.00 1.47 -3.45 0.00 0.00 179.45 177.47 1mut n LEU 126 N -4.29 1.45 -0.04 5.20 -0.00 -1.18 -3.80 117.00 114.34 1mut n LEU 126 Ca -0.00 -0.72 -0.03 0.00 -0.00 0.00 0.00 56.01 55.25 1mut n LEU 126 Cb 0.02 -0.47 0.20 0.00 -0.00 0.00 0.00 43.42 43.17 1mut n LEU 126 CO 0.01 0.30 0.82 0.11 -0.00 0.00 0.00 177.39 178.63 1mut h LYS 127 N 0.07 0.61 0.00 1.47 1.57 -1.58 -0.91 116.57 117.81 1mut h LYS 127 Ca 0.00 -0.19 0.00 0.00 -1.87 0.00 0.00 60.65 58.59 1mut h LYS 127 Cb 0.60 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.85 1mut h LYS 127 CO 0.00 0.72 0.00 0.54 -0.57 0.00 0.00 179.45 180.14 1mut n ARG 128 N -4.19 0.94 0.00 3.15 1.74 -1.25 -4.64 116.66 112.41 1mut n ARG 128 Ca 0.01 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.09 1mut n ARG 128 Cb 0.34 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.28 1mut n ARG 128 CO 0.00 0.00 0.00 -0.11 -1.52 0.00 0.00 177.63 176.00