#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1age s GLN 2 N 0.00 0.03 -0.06 6.28 -0.21 -1.26 -4.60 119.66 119.84 1age s GLN 2 Ca 0.00 0.23 0.03 0.00 0.02 0.00 0.00 55.36 55.64 1age s GLN 2 Cb 0.00 -0.16 0.01 0.00 1.00 0.00 0.00 33.01 33.85 1age s GLN 2 CO 0.00 -0.13 -0.14 1.03 -2.12 0.00 0.00 175.29 173.92 1age s ARG 3 N 0.89 1.75 0.19 2.91 0.52 -0.48 -4.95 118.95 119.79 1age s ARG 3 Ca -0.07 -0.49 -0.23 0.00 -0.52 0.00 0.00 55.73 54.42 1age s ARG 3 Cb -0.10 -1.46 -0.08 0.00 0.52 0.00 0.00 34.95 33.83 1age s ARG 3 CO -0.03 0.11 0.75 -0.08 0.02 0.00 0.00 175.30 176.07 1age s THR 4 N 0.42 4.45 0.33 0.02 -1.32 -1.26 -1.42 115.64 116.86 1age s THR 4 Ca -0.11 1.52 -0.29 0.00 -1.21 0.00 0.00 61.69 61.61 1age s THR 4 Cb -0.14 -4.01 -0.10 0.00 -1.51 0.00 0.00 72.50 66.74 1age s THR 4 CO 0.03 0.38 1.27 -2.16 -2.21 0.00 0.00 174.62 171.94 1age s PRO 5 N -1.51 4.39 0.07 7.08 0.04 -1.26 -4.43 135.00 139.37 1age s PRO 5 Ca 0.39 2.15 -0.17 0.00 0.04 0.00 0.00 61.00 63.40 1age s PRO 5 Cb -0.20 -3.08 -0.06 0.00 0.04 0.00 0.00 34.50 31.19 1age s PRO 5 CO 0.24 -0.13 0.53 0.15 0.04 0.00 0.00 177.00 177.82 1age s LYS 6 N -1.75 4.09 -0.09 4.56 1.02 0.40 -4.90 119.74 123.07 1age s LYS 6 Ca 0.48 0.62 0.02 0.00 0.02 0.00 0.00 55.97 57.11 1age s LYS 6 Cb -0.38 -3.18 0.01 0.00 -0.52 0.00 0.00 37.83 33.76 1age s LYS 6 CO 0.51 0.63 -0.15 0.42 -0.92 0.00 0.00 175.35 175.84 1age s ILE 7 N -1.16 1.41 -0.09 2.17 1.01 -1.26 -1.74 121.20 121.54 1age s ILE 7 Ca 0.29 -0.62 0.02 0.00 0.00 0.00 0.00 60.65 60.34 1age s ILE 7 Cb -0.18 -1.28 0.02 0.00 0.01 0.00 0.00 42.46 41.02 1age s ILE 7 CO 0.18 0.42 -0.12 -1.10 0.00 0.00 0.00 174.94 174.31 1age s GLN 8 N 0.80 1.83 -0.14 2.79 -0.21 -0.36 -4.99 119.66 119.38 1age s GLN 8 Ca -0.11 -0.43 0.00 0.00 0.02 0.00 0.00 55.36 54.84 1age s GLN 8 Cb -0.16 -1.58 -0.01 0.00 1.00 0.00 0.00 33.01 32.27 1age s GLN 8 CO 0.02 -0.05 -0.15 0.08 -2.12 0.00 0.00 175.29 173.07 1age s VAL 9 N 0.93 2.84 0.22 1.09 1.01 -1.26 -0.69 120.40 124.54 1age s VAL 9 Ca -0.09 -0.73 -0.22 0.00 0.00 0.00 0.00 61.98 60.94 1age s VAL 9 Cb -0.15 -2.19 0.06 0.00 0.00 0.00 0.00 36.38 34.10 1age s VAL 9 CO 0.00 0.52 0.94 -0.72 0.00 0.00 0.00 175.10 175.84 1age s TYR 10 N 0.54 -0.01 0.14 5.22 1.13 -0.60 -4.50 117.35 119.27 1age s TYR 10 Ca -0.09 -0.41 0.06 0.00 -1.41 0.00 0.00 57.07 55.21 1age s TYR 10 Cb -0.16 0.71 -0.04 0.00 -1.10 0.00 0.00 41.96 41.37 1age s TYR 10 CO 0.04 -1.04 0.04 -1.54 -2.51 0.00 0.00 175.55 170.54 1age s SER 11 N -3.13 5.08 0.12 -0.18 1.04 -1.26 -0.02 113.70 115.35 1age s SER 11 Ca 0.16 -0.24 -0.19 0.00 0.48 0.00 0.00 55.95 56.17 1age s SER 11 Cb -0.03 -1.20 -0.05 0.00 0.10 0.00 0.00 66.02 64.84 1age s SER 11 CO 0.06 0.11 1.74 -0.09 0.98 0.00 0.00 173.24 176.04 1age h ARG 12 N 2.89 0.37 -6.11 4.02 2.43 -1.63 -3.44 114.38 112.91 1age h ARG 12 Ca -0.47 -0.04 -0.60 0.00 -0.81 0.00 0.00 59.98 58.06 1age h ARG 12 Cb 1.19 -0.08 -0.12 0.00 -0.42 0.00 0.00 29.97 30.54 1age h ARG 12 CO 0.60 0.30 -0.69 -1.01 -1.51 0.00 0.00 179.97 177.66 1age s HIS 13 N -5.96 2.43 0.36 2.20 3.76 -1.26 -5.05 115.29 111.78 1age s HIS 13 Ca -0.13 -0.37 -0.26 0.00 -0.15 0.00 0.00 55.06 54.14 1age s HIS 13 Cb 0.09 -1.22 -0.12 0.00 1.11 0.00 0.00 32.58 32.44 1age s HIS 13 CO 0.71 0.62 1.02 -2.30 -0.85 0.00 0.00 174.74 173.94 1age n PRO 14 N -0.77 1.41 -2.45 8.40 -0.02 -1.26 -4.89 135.00 135.42 1age n PRO 14 Ca -0.05 0.50 -0.42 0.00 -2.02 0.00 0.00 63.50 61.51 1age n PRO 14 Cb 0.61 -1.98 -0.03 0.00 -0.02 0.00 0.00 33.50 32.09 1age n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1age s ALA 15 N -1.18 3.44 -0.23 3.55 0.00 -1.26 -5.01 121.76 121.06 1age s ALA 15 Ca 0.60 0.71 -0.04 0.00 0.00 0.00 0.00 51.96 53.23 1age s ALA 15 Cb -0.62 -3.48 0.08 0.00 0.00 0.00 0.00 23.12 19.10 1age s ALA 15 CO 0.59 -0.62 0.10 -2.00 0.00 0.00 0.00 175.76 173.83 1age s GLU 16 N 1.74 0.23 -0.20 0.00 2.12 -1.26 -5.11 118.70 116.21 1age s GLU 16 Ca 0.57 -0.38 -0.43 0.00 0.36 0.00 0.00 54.97 55.10 1age s GLU 16 Cb -0.26 -1.60 -0.20 0.00 0.26 0.00 0.00 34.13 32.33 1age s GLU 16 CO 0.25 -0.83 1.30 0.09 -0.54 0.00 0.00 175.26 175.53 1age n ASN 17 N 5.21 0.56 0.00 -1.70 3.02 -1.26 -0.88 115.26 120.21 1age n ASN 17 Ca -0.06 1.17 0.00 0.00 -0.03 0.00 0.00 54.58 55.66 1age n ASN 17 Cb 0.45 -0.91 0.00 0.00 -0.61 0.00 0.00 39.78 38.71 1age n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1age n GLY 18 N 2.57 2.46 3.74 7.41 0.00 0.66 -4.96 105.19 117.07 1age n GLY 18 Ca 0.24 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.91 1age n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1age s LYS 19 N -0.65 3.88 0.41 1.61 -0.14 -0.06 -4.97 119.74 119.83 1age s LYS 19 Ca 0.00 -0.24 -0.27 0.00 -1.36 0.00 0.00 55.97 54.11 1age s LYS 19 Cb 0.00 -3.28 -0.10 0.00 -1.68 0.00 0.00 37.83 32.78 1age s LYS 19 CO 0.00 0.44 1.46 0.45 -0.76 0.00 0.00 175.35 176.94 1age s SER 20 N -0.06 6.12 0.00 2.83 0.15 -1.26 -4.07 113.70 117.40 1age s SER 20 Ca 0.09 2.99 0.00 0.00 0.70 0.00 0.00 55.95 59.73 1age s SER 20 Cb -0.12 -2.66 0.00 0.00 -1.71 0.00 0.00 66.02 61.53 1age s SER 20 CO 0.00 -1.02 0.00 -3.20 1.20 0.00 0.00 173.24 170.22 1age n ASN 21 N 0.14 0.00 -3.95 5.45 2.85 0.42 -4.98 115.26 115.19 1age n ASN 21 Ca 0.03 -0.85 -0.24 0.00 -0.11 0.00 0.00 54.58 53.40 1age n ASN 21 Cb 0.40 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.26 1age n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1age s PHE 22 N -4.76 1.31 -0.21 1.20 0.08 -1.26 -1.97 117.98 112.37 1age s PHE 22 Ca 0.00 -0.53 -0.19 0.00 0.12 0.00 0.00 56.93 56.33 1age s PHE 22 Cb 0.00 -1.04 -0.03 0.00 -0.57 0.00 0.00 43.02 41.38 1age s PHE 22 CO 0.00 -0.34 0.55 -1.17 -0.10 0.00 0.00 175.22 174.16 1age s LEU 23 N 1.09 4.13 0.00 -0.37 2.96 0.13 -1.42 118.68 125.20 1age s LEU 23 Ca -0.07 0.69 0.04 0.00 -0.22 0.00 0.00 54.13 54.57 1age s LEU 23 Cb -0.14 -2.75 -0.03 0.00 0.50 0.00 0.00 46.19 43.77 1age s LEU 23 CO -0.01 -0.22 -0.11 0.20 -1.32 0.00 0.00 176.35 174.89 1age s ASN 24 N 1.22 4.27 -0.17 3.68 0.01 0.98 -1.92 114.94 123.01 1age s ASN 24 Ca 0.25 -0.24 -0.02 0.00 -0.71 0.00 0.00 52.86 52.14 1age s ASN 24 Cb -0.16 -0.90 0.05 0.00 0.41 0.00 0.00 41.25 40.66 1age s ASN 24 CO 0.10 0.29 -0.00 0.00 -1.51 0.00 0.00 177.10 175.97 1age s TYR 26 N 1.78 3.07 -0.13 0.00 5.04 0.14 -0.46 117.35 126.78 1age s TYR 26 Ca 0.00 -0.81 -0.03 0.00 -2.44 0.00 0.00 57.07 53.79 1age s TYR 26 Cb -0.16 -2.20 -0.03 0.00 0.35 0.00 0.00 41.96 39.92 1age s TYR 26 CO -0.07 -0.50 -0.03 0.14 -1.34 0.00 0.00 175.55 173.74 1age s VAL 27 N 1.52 3.96 0.23 3.14 -7.23 -0.69 -1.22 120.40 120.12 1age s VAL 27 Ca 0.05 -0.35 -0.11 0.00 -1.81 0.00 0.00 61.98 59.76 1age s VAL 27 Cb -0.16 -2.71 -0.01 0.00 0.56 0.00 0.00 36.38 34.07 1age s VAL 27 CO 0.01 0.52 0.42 -0.94 -0.31 0.00 0.00 175.10 174.80 1age s SER 28 N 0.01 -0.06 -0.40 4.85 1.04 -0.71 -1.71 113.70 116.73 1age s SER 28 Ca 0.01 -0.95 0.00 0.00 0.48 0.00 0.00 55.95 55.49 1age s SER 28 Cb -0.13 0.54 0.00 0.00 0.10 0.00 0.00 66.02 66.53 1age s SER 28 CO 0.03 -1.07 0.00 0.61 0.98 0.00 0.00 173.24 173.78 1age n GLY 29 N -0.35 0.66 3.90 7.32 0.00 -0.54 -0.45 105.19 115.74 1age n GLY 29 Ca -0.02 -0.44 -0.21 0.00 0.00 0.00 0.00 46.02 45.35 1age n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1age s PHE 30 N -2.01 3.19 -0.29 1.61 -0.71 -1.20 -4.39 117.98 114.19 1age s PHE 30 Ca 0.00 -0.13 -0.18 0.00 -1.04 0.00 0.00 56.93 55.58 1age s PHE 30 Cb 0.00 -1.61 0.13 0.00 -1.21 0.00 0.00 43.02 40.33 1age s PHE 30 CO 0.00 0.36 0.95 -1.58 -1.34 0.00 0.00 175.22 173.60 1age s HIS 31 N -2.12 -0.62 1.27 3.49 2.46 -0.50 -0.95 115.29 118.32 1age s HIS 31 Ca 0.36 1.29 -0.21 0.00 0.47 0.00 0.00 55.06 56.97 1age s HIS 31 Cb -0.08 0.39 0.31 0.00 -0.13 0.00 0.00 32.58 33.07 1age s HIS 31 CO 0.28 -0.30 1.10 -1.25 -2.47 0.00 0.00 174.74 172.09 1age s PRO 32 N 1.09 -1.73 0.00 2.88 0.04 -1.26 -1.38 135.00 134.63 1age s PRO 32 Ca -0.06 -0.18 0.19 0.00 0.04 0.00 0.00 61.00 60.99 1age s PRO 32 Cb -0.04 -1.55 0.90 0.00 0.04 0.00 0.00 34.50 33.85 1age s PRO 32 CO -0.13 -4.03 1.59 -1.13 0.04 0.00 0.00 177.00 173.34 1age n SER 33 N -4.96 0.00 -4.67 6.66 3.41 -1.26 -4.79 113.62 108.01 1age n SER 33 Ca 0.15 0.18 -0.42 0.00 -0.26 0.00 0.00 58.87 58.52 1age n SER 33 Cb 0.60 -0.36 -0.03 0.00 -0.26 0.00 0.00 64.21 64.16 1age n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1age s ASP 34 N -2.72 6.84 -0.10 4.04 1.01 -1.26 -4.98 116.67 119.50 1age s ASP 34 Ca 0.15 1.97 -0.23 0.00 0.71 0.00 0.00 52.55 55.15 1age s ASP 34 Cb 0.12 -2.54 0.05 0.00 1.01 0.00 0.00 42.92 41.57 1age s ASP 34 CO 0.31 -0.80 0.56 -0.51 0.21 0.00 0.00 175.17 174.94 1age s ILE 35 N 3.35 0.01 -0.11 0.77 2.07 -1.26 -4.53 121.20 121.50 1age s ILE 35 Ca 0.63 -0.11 0.02 0.00 -1.41 0.00 0.00 60.65 59.78 1age s ILE 35 Cb -0.28 -0.84 0.01 0.00 0.13 0.00 0.00 42.46 41.48 1age s ILE 35 CO 0.22 -0.06 -0.18 -1.61 -1.91 0.00 0.00 174.94 171.41 1age s GLU 36 N -0.68 2.47 -0.04 3.50 0.41 -0.29 -4.99 118.70 119.08 1age s GLU 36 Ca -0.08 -0.66 0.04 0.00 -0.41 0.00 0.00 54.97 53.86 1age s GLU 36 Cb -0.03 -2.02 -0.00 0.00 -1.78 0.00 0.00 34.13 30.30 1age s GLU 36 CO 0.05 -0.00 -0.15 0.08 -0.49 0.00 0.00 175.26 174.75 1age s VAL 37 N 0.80 1.26 0.04 2.63 1.01 -1.26 -0.80 120.40 124.09 1age s VAL 37 Ca -0.10 -0.62 0.07 0.00 0.00 0.00 0.00 61.98 61.33 1age s VAL 37 Cb -0.16 -1.10 -0.02 0.00 0.00 0.00 0.00 36.38 35.10 1age s VAL 37 CO 0.01 0.37 -0.20 -1.81 0.00 0.00 0.00 175.10 173.47 1age s ASP 38 N 0.14 2.35 -0.16 3.32 1.01 0.12 -4.97 116.67 118.47 1age s ASP 38 Ca -0.05 -0.51 -0.04 0.00 0.71 0.00 0.00 52.55 52.66 1age s ASP 38 Cb -0.11 -0.19 -0.03 0.00 1.01 0.00 0.00 42.92 43.60 1age s ASP 38 CO 0.02 0.15 -0.03 -0.76 0.21 0.00 0.00 175.17 174.76 1age s LEU 39 N -1.15 3.26 -0.02 1.23 1.43 -1.26 -0.32 118.68 121.85 1age s LEU 39 Ca 0.07 -0.14 0.04 0.00 -1.03 0.00 0.00 54.13 53.07 1age s LEU 39 Cb -0.09 -1.79 -0.03 0.00 0.03 0.00 0.00 46.19 44.31 1age s LEU 39 CO 0.02 0.15 -0.13 -0.76 0.23 0.00 0.00 176.35 175.85 1age s LEU 40 N 0.48 2.80 -0.36 1.79 1.43 0.13 -0.92 118.68 124.03 1age s LEU 40 Ca -0.03 -0.22 0.04 0.00 -1.03 0.00 0.00 54.13 52.88 1age s LEU 40 Cb -0.14 -1.60 0.10 0.00 0.03 0.00 0.00 46.19 44.59 1age s LEU 40 CO 0.03 0.32 0.08 -0.75 0.23 0.00 0.00 176.35 176.26 1age s LYS 41 N -0.98 1.48 -1.28 1.70 2.20 -0.33 -1.77 119.74 120.76 1age s LYS 41 Ca 0.13 -1.91 -0.05 0.00 -0.36 0.00 0.00 55.97 53.78 1age s LYS 41 Cb -0.11 -3.11 0.01 0.00 -1.51 0.00 0.00 37.83 33.11 1age s LYS 41 CO 0.03 -0.97 1.09 0.09 -0.36 0.00 0.00 175.35 175.23 1age n ASN 42 N 4.14 -4.34 0.00 1.43 3.02 0.08 -3.05 115.26 116.54 1age n ASN 42 Ca 0.04 -0.57 0.00 0.00 -0.03 0.00 0.00 54.58 54.01 1age n ASN 42 Cb 0.41 -5.05 0.00 0.00 -0.61 0.00 0.00 39.78 34.52 1age n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1age n GLY 43 N -1.60 2.99 3.85 7.41 0.00 -1.26 -5.03 105.19 111.55 1age n GLY 43 Ca -0.13 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.52 1age n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1age s GLU 44 N -0.23 3.83 0.51 1.61 0.41 -1.17 -4.98 118.70 118.67 1age s GLU 44 Ca 0.00 0.29 -0.19 0.00 -0.41 0.00 0.00 54.97 54.66 1age s GLU 44 Cb 0.00 -3.13 -0.07 0.00 -1.78 0.00 0.00 34.13 29.14 1age s GLU 44 CO 0.00 0.65 1.05 -0.98 -0.49 0.00 0.00 175.26 175.48 1age s ARG 45 N -1.40 3.69 -0.05 1.61 1.70 -1.26 -1.19 118.95 122.06 1age s ARG 45 Ca 0.27 1.35 -0.18 0.00 -0.47 0.00 0.00 55.73 56.69 1age s ARG 45 Cb -0.15 -2.08 -0.05 0.00 -0.57 0.00 0.00 34.95 32.10 1age s ARG 45 CO 0.15 -0.52 0.51 0.42 -1.08 0.00 0.00 175.30 174.78 1age s ILE 46 N -2.05 5.04 0.03 4.99 1.01 -0.09 -4.85 121.20 125.28 1age s ILE 46 Ca 0.67 1.05 -0.16 0.00 0.00 0.00 0.00 60.65 62.21 1age s ILE 46 Cb -0.17 -3.84 -0.32 0.00 0.01 0.00 0.00 42.46 38.14 1age s ILE 46 CO 0.23 0.41 1.04 -0.33 0.00 0.00 0.00 174.94 176.30 1age h GLU 47 N 5.87 0.57 -4.25 2.79 5.08 -1.95 -3.39 114.58 119.30 1age h GLU 47 Ca -0.45 -0.85 -0.72 0.00 -1.00 0.00 0.00 59.36 56.34 1age h GLU 47 Cb 1.20 0.30 -0.09 0.00 0.50 0.00 0.00 28.75 30.66 1age h GLU 47 CO 0.70 1.40 2.50 1.63 -1.00 0.00 0.00 179.01 184.24 1age n LYS 48 N -3.79 3.18 -4.73 2.33 4.01 -1.26 -4.93 118.16 112.96 1age n LYS 48 Ca -0.15 -3.10 -0.32 0.00 -0.51 0.00 0.00 58.31 54.23 1age n LYS 48 Cb 1.02 -3.20 -0.16 0.00 -0.51 0.00 0.00 35.03 32.18 1age n LYS 48 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1age s VAL 49 N 2.42 2.09 0.46 -0.18 1.01 -1.26 -4.66 120.40 120.29 1age s VAL 49 Ca 0.46 -0.97 0.06 0.00 0.00 0.00 0.00 61.98 61.52 1age s VAL 49 Cb 0.09 -1.83 -0.02 0.00 0.00 0.00 0.00 36.38 34.62 1age s VAL 49 CO -0.03 0.55 0.22 -1.61 0.00 0.00 0.00 175.10 174.23 1age s GLU 50 N 0.75 2.24 0.14 2.72 2.02 -0.83 -4.96 118.70 120.79 1age s GLU 50 Ca -0.08 -1.96 -0.19 0.00 0.02 0.00 0.00 54.97 52.75 1age s GLU 50 Cb -0.16 -1.96 0.05 0.00 0.10 0.00 0.00 34.13 32.16 1age s GLU 50 CO -0.00 -0.29 0.48 -3.38 0.02 0.00 0.00 175.26 172.09 1age s HIS 51 N -2.68 -0.34 0.96 1.61 -3.43 -1.26 -1.33 115.29 108.83 1age s HIS 51 Ca 0.34 0.06 -0.12 0.00 -0.80 0.00 0.00 55.06 54.54 1age s HIS 51 Cb 0.02 0.38 0.16 0.00 -1.43 0.00 0.00 32.58 31.71 1age s HIS 51 CO 0.19 -0.76 1.10 -1.54 -2.00 0.00 0.00 174.74 171.73 1age s SER 52 N -2.78 2.98 0.18 7.38 1.04 -0.39 -4.98 113.70 117.13 1age s SER 52 Ca 0.02 1.24 -0.29 0.00 0.48 0.00 0.00 55.95 57.40 1age s SER 52 Cb 0.01 -1.90 -0.08 0.00 0.10 0.00 0.00 66.02 64.15 1age s SER 52 CO -0.12 -2.92 0.91 -1.81 0.98 0.00 0.00 173.24 170.28 1age s ASP 53 N -3.53 7.54 -0.01 7.02 1.01 -1.26 -4.77 116.67 122.67 1age s ASP 53 Ca 0.65 1.83 -0.35 0.00 0.71 0.00 0.00 52.55 55.38 1age s ASP 53 Cb -0.18 -2.58 -0.14 0.00 1.01 0.00 0.00 42.92 41.04 1age s ASP 53 CO 0.57 0.10 1.67 -0.11 0.21 0.00 0.00 175.17 177.61 1age n LEU 54 N 1.92 2.88 0.00 1.23 7.94 -1.26 -4.94 117.00 124.77 1age n LEU 54 Ca -0.02 1.05 -0.14 0.00 -1.11 0.00 0.00 56.01 55.79 1age n LEU 54 Cb 0.48 -1.33 -0.05 0.00 0.53 0.00 0.00 43.42 43.06 1age n LEU 54 CO 0.49 -0.35 0.03 -0.24 -1.11 0.00 0.00 177.39 176.21 1age n SER 55 N 4.70 -0.85 -3.95 1.96 2.88 -1.23 -5.07 113.62 112.05 1age n SER 55 Ca 0.21 -2.71 -0.09 0.00 -1.33 0.00 0.00 58.87 54.95 1age n SER 55 Cb 0.25 1.74 -0.06 0.00 -0.75 0.00 0.00 64.21 65.40 1age n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1age s PHE 56 N -3.18 0.32 0.69 0.66 -0.12 -1.26 -2.20 117.98 112.89 1age s PHE 56 Ca 0.29 -0.67 -0.01 0.00 -0.05 0.00 0.00 56.93 56.49 1age s PHE 56 Cb 0.00 0.14 0.11 0.00 -0.63 0.00 0.00 43.02 42.64 1age s PHE 56 CO 0.21 -0.91 0.96 -1.12 -0.05 0.00 0.00 175.22 174.31 1age s SER 57 N -2.99 4.53 0.60 1.98 0.01 -0.19 -4.95 113.70 112.69 1age s SER 57 Ca 0.20 -0.26 0.30 0.00 1.31 0.00 0.00 55.95 57.51 1age s SER 57 Cb 0.00 -0.23 1.76 0.00 0.21 0.00 0.00 66.02 67.77 1age s SER 57 CO 0.05 -1.72 2.15 0.11 0.41 0.00 0.00 173.24 174.23 1age h LYS 58 N -0.43 0.00 -0.41 12.44 6.56 -2.03 0.70 116.57 133.40 1age h LYS 58 Ca -0.38 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.21 1age h LYS 58 Cb 1.27 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.93 1age h LYS 58 CO 0.43 0.00 0.00 -0.40 -2.06 0.00 0.00 179.45 177.42 1age n ASP 59 N -3.69 2.26 0.00 0.86 5.75 -1.26 -4.94 116.55 115.53 1age n ASP 59 Ca 0.00 -1.98 0.00 0.00 -0.01 0.00 0.00 54.79 52.80 1age n ASP 59 Cb 0.25 -0.28 0.00 0.00 -1.03 0.00 0.00 41.12 40.07 1age n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1age n TRP 60 N 0.73 0.00 -2.74 2.11 7.02 0.24 -5.02 117.44 119.78 1age n TRP 60 Ca 0.14 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.24 1age n TRP 60 Cb 0.36 -0.17 -0.06 0.00 -2.42 0.00 0.00 31.31 29.02 1age n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1age s SER 61 N -3.12 7.39 0.75 -0.99 1.04 -1.26 -4.71 113.70 112.80 1age s SER 61 Ca 0.00 1.90 -0.12 0.00 0.48 0.00 0.00 55.95 58.21 1age s SER 61 Cb 0.00 -2.59 0.04 0.00 0.10 0.00 0.00 66.02 63.57 1age s SER 61 CO 0.00 -0.03 1.12 -0.36 0.98 0.00 0.00 173.24 174.95 1age s PHE 62 N -1.47 3.17 -0.14 5.02 0.08 -0.12 -1.03 117.98 123.49 1age s PHE 62 Ca 0.48 0.95 -0.21 0.00 0.12 0.00 0.00 56.93 58.27 1age s PHE 62 Cb -0.22 -3.21 0.05 0.00 -0.57 0.00 0.00 43.02 39.07 1age s PHE 62 CO 0.27 -1.41 0.54 1.52 -0.10 0.00 0.00 175.22 176.04 1age s TYR 63 N -3.42 -0.55 -0.05 0.36 -0.85 -0.93 -1.46 117.35 110.44 1age s TYR 63 Ca 0.60 1.20 -0.10 0.00 -0.52 0.00 0.00 57.07 58.25 1age s TYR 63 Cb -0.11 0.24 0.02 0.00 0.38 0.00 0.00 41.96 42.48 1age s TYR 63 CO 0.51 -0.38 0.24 -0.51 -1.52 0.00 0.00 175.55 173.89 1age s LEU 64 N -0.33 1.11 -0.13 -3.49 1.43 -0.69 -3.56 118.68 113.02 1age s LEU 64 Ca -0.05 0.24 0.02 0.00 -1.03 0.00 0.00 54.13 53.31 1age s LEU 64 Cb -0.03 0.92 -0.01 0.00 0.03 0.00 0.00 46.19 47.10 1age s LEU 64 CO 0.04 -0.24 -0.18 -0.22 0.23 0.00 0.00 176.35 175.98 1age s LEU 65 N -0.56 2.41 -0.10 1.79 2.96 -1.26 -1.70 118.68 122.22 1age s LEU 65 Ca -0.07 -0.46 0.00 0.00 -0.22 0.00 0.00 54.13 53.39 1age s LEU 65 Cb -0.04 -1.52 -0.02 0.00 0.50 0.00 0.00 46.19 45.11 1age s LEU 65 CO 0.02 0.14 -0.10 -0.31 -1.32 0.00 0.00 176.35 174.78 1age s TYR 66 N 0.48 2.87 0.10 5.38 1.51 0.39 -1.26 117.35 126.82 1age s TYR 66 Ca -0.12 -0.29 -0.06 0.00 -1.01 0.00 0.00 57.07 55.58 1age s TYR 66 Cb -0.16 -1.79 -0.02 0.00 -0.11 0.00 0.00 41.96 39.88 1age s TYR 66 CO 0.05 0.05 0.15 1.52 -1.11 0.00 0.00 175.55 176.21 1age s TYR 67 N -0.17 0.38 -0.06 2.71 1.13 -0.44 -0.37 117.35 120.53 1age s TYR 67 Ca 0.01 -0.81 -0.30 0.00 -1.41 0.00 0.00 57.07 54.56 1age s TYR 67 Cb -0.13 -0.19 0.09 0.00 -1.10 0.00 0.00 41.96 40.63 1age s TYR 67 CO 0.03 -0.54 0.77 -0.08 -2.51 0.00 0.00 175.55 173.21 1age s THR 68 N -3.92 0.00 0.48 -3.49 -1.32 -0.81 -1.96 115.64 104.62 1age s THR 68 Ca 0.11 0.00 -0.20 0.00 -1.21 0.00 0.00 61.69 60.38 1age s THR 68 Cb 0.06 -1.00 -0.09 0.00 -1.51 0.00 0.00 72.50 69.96 1age s THR 68 CO -0.07 0.00 1.03 -0.70 -2.21 0.00 0.00 174.62 172.67 1age s GLU 69 N -1.53 3.86 -0.03 7.08 2.12 -1.26 0.21 118.70 129.14 1age s GLU 69 Ca -0.06 1.34 -0.29 0.00 0.36 0.00 0.00 54.97 56.32 1age s GLU 69 Cb -0.00 -2.12 0.10 0.00 0.26 0.00 0.00 34.13 32.37 1age s GLU 69 CO 0.04 -0.38 0.85 -0.59 -0.54 0.00 0.00 175.26 174.64 1age s PHE 70 N -1.99 -0.43 -0.31 5.30 -0.71 -0.83 -4.77 117.98 114.24 1age s PHE 70 Ca 0.66 0.48 0.03 0.00 -1.04 0.00 0.00 56.93 57.07 1age s PHE 70 Cb -0.16 0.50 0.09 0.00 -1.21 0.00 0.00 43.02 42.24 1age s PHE 70 CO 0.19 -0.54 -0.00 0.99 -1.34 0.00 0.00 175.22 174.52 1age s THR 71 N -2.36 2.06 0.80 -4.49 2.01 -1.26 -0.43 115.64 111.96 1age s THR 71 Ca 0.00 -1.97 -0.14 0.00 0.31 0.00 0.00 61.69 59.90 1age s THR 71 Cb -0.01 -2.41 0.07 0.00 0.01 0.00 0.00 72.50 70.16 1age s THR 71 CO -0.04 -0.40 1.14 -0.81 -0.69 0.00 0.00 174.62 173.83 1age n PRO 72 N 4.39 0.23 -3.82 4.92 -0.04 -1.26 -4.72 135.00 134.71 1age n PRO 72 Ca -0.03 0.15 -0.15 0.00 -0.04 0.00 0.00 63.50 63.43 1age n PRO 72 Cb 0.42 -2.39 -0.04 0.00 -0.04 0.00 0.00 33.50 31.45 1age n PRO 72 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1age n THR 73 N -3.16 0.00 0.09 0.52 -2.24 -1.26 -0.25 114.28 107.98 1age n THR 73 Ca 0.13 -1.82 -0.20 0.00 -2.27 0.00 0.00 64.05 59.89 1age n THR 73 Cb 0.50 1.02 -0.15 0.00 -2.10 0.00 0.00 70.33 69.60 1age n THR 73 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 1age h GLU 74 N 0.00 0.36 0.04 -0.78 4.81 -1.98 -3.39 114.58 113.64 1age h GLU 74 Ca -0.23 -0.62 -0.12 0.00 -0.13 0.00 0.00 59.36 58.27 1age h GLU 74 Cb 1.06 0.23 0.01 0.00 0.63 0.00 0.00 28.75 30.68 1age h GLU 74 CO 0.32 1.26 -0.49 1.57 -0.73 0.00 0.00 179.01 180.94 1age h LYS 75 N 0.10 0.26 -6.42 1.92 2.10 -2.02 -3.46 116.57 109.04 1age h LYS 75 Ca -0.26 -0.33 -0.53 0.00 -2.00 0.00 0.00 60.65 57.53 1age h LYS 75 Cb 2.07 0.11 0.03 0.00 -0.90 0.00 0.00 32.23 33.53 1age h LYS 75 CO 0.20 1.07 1.16 -0.51 -2.00 0.00 0.00 179.45 179.37 1age s ASP 76 N -6.62 6.46 -0.17 7.07 1.01 -1.26 -5.00 116.67 118.17 1age s ASP 76 Ca -0.15 2.66 -0.13 0.00 0.71 0.00 0.00 52.55 55.65 1age s ASP 76 Cb 0.01 -2.55 -0.05 0.00 1.01 0.00 0.00 42.92 41.35 1age s ASP 76 CO 0.78 -1.01 0.25 -1.61 0.21 0.00 0.00 175.17 173.80 1age s GLU 77 N 3.58 4.23 0.19 8.23 0.41 -1.26 -4.70 118.70 129.38 1age s GLU 77 Ca 0.83 0.02 0.09 0.00 -0.41 0.00 0.00 54.97 55.50 1age s GLU 77 Cb -0.43 -3.42 -0.04 0.00 -1.78 0.00 0.00 34.13 28.45 1age s GLU 77 CO 0.38 0.26 -0.08 0.71 -0.49 0.00 0.00 175.26 176.04 1age s TYR 78 N 0.43 2.66 0.18 1.61 2.02 -1.26 -0.74 117.35 122.24 1age s TYR 78 Ca 0.14 -0.21 -0.24 0.00 -0.37 0.00 0.00 57.07 56.40 1age s TYR 78 Cb -0.12 -1.29 0.06 0.00 -0.40 0.00 0.00 41.96 40.20 1age s TYR 78 CO 0.02 0.52 0.77 0.00 -1.57 0.00 0.00 175.55 175.30 1age s ALA 79 N -1.76 -1.51 -0.06 3.71 0.00 -0.73 -0.92 121.76 120.48 1age s ALA 79 Ca 0.26 0.20 0.05 0.00 0.00 0.00 0.00 51.96 52.47 1age s ALA 79 Cb -0.09 0.75 -0.01 0.00 0.00 0.00 0.00 23.12 23.78 1age s ALA 79 CO 0.16 -0.92 -0.23 0.00 0.00 0.00 0.00 175.76 174.77 1age s ARG 81 N -0.01 3.07 -0.06 0.00 3.52 0.57 -0.85 118.95 125.20 1age s ARG 81 Ca -0.07 -0.79 0.06 0.00 -0.13 0.00 0.00 55.73 54.80 1age s ARG 81 Cb -0.14 -2.72 -0.01 0.00 -1.56 0.00 0.00 34.95 30.51 1age s ARG 81 CO 0.04 -0.23 -0.25 0.08 -0.81 0.00 0.00 175.30 174.14 1age s VAL 82 N 1.34 2.10 -0.02 7.11 1.01 0.60 -0.70 120.40 131.83 1age s VAL 82 Ca 0.05 -1.05 0.05 0.00 0.00 0.00 0.00 61.98 61.02 1age s VAL 82 Cb -0.14 -1.76 -0.01 0.00 0.00 0.00 0.00 36.38 34.47 1age s VAL 82 CO -0.10 0.57 -0.16 0.21 0.00 0.00 0.00 175.10 175.63 1age s ASN 83 N -0.16 1.85 0.05 3.32 3.04 0.02 -0.88 114.94 122.18 1age s ASN 83 Ca -0.04 -0.29 -0.19 0.00 0.04 0.00 0.00 52.86 52.38 1age s ASN 83 Cb -0.14 -0.27 0.04 0.00 -1.54 0.00 0.00 41.25 39.35 1age s ASN 83 CO 0.04 0.18 0.44 -2.28 -3.04 0.00 0.00 177.10 172.44 1age s HIS 84 N -0.28 -0.31 0.62 0.43 5.65 -1.26 -1.14 115.29 119.00 1age s HIS 84 Ca 0.04 0.28 0.30 0.00 0.25 0.00 0.00 55.06 55.93 1age s HIS 84 Cb -0.07 0.25 1.60 0.00 -1.18 0.00 0.00 32.58 33.18 1age s HIS 84 CO -0.00 -0.60 1.97 -0.24 -0.65 0.00 0.00 174.74 175.22 1age h VAL 85 N 2.93 0.26 0.00 0.89 3.04 -1.95 0.18 116.25 121.60 1age h VAL 85 Ca -0.31 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.38 1age h VAL 85 Cb 1.21 0.70 0.00 0.00 -2.01 0.00 0.00 31.29 31.19 1age h VAL 85 CO 0.43 0.00 -0.07 0.35 -1.01 0.00 0.00 177.57 177.27 1age n THR 86 N -3.45 0.20 -3.81 3.17 -2.24 -1.26 -4.80 114.28 102.08 1age n THR 86 Ca 0.03 -0.10 -0.35 0.00 -2.27 0.00 0.00 64.05 61.36 1age n THR 86 Cb 0.48 -0.44 -0.08 0.00 -2.10 0.00 0.00 70.33 68.18 1age n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1age s LEU 87 N -3.53 4.11 0.03 3.22 1.43 0.64 -5.00 118.68 119.57 1age s LEU 87 Ca 0.12 0.20 -0.24 0.00 -1.03 0.00 0.00 54.13 53.18 1age s LEU 87 Cb 0.17 -2.05 -0.17 0.00 0.03 0.00 0.00 46.19 44.16 1age s LEU 87 CO 0.57 0.19 1.45 -1.28 0.23 0.00 0.00 176.35 177.52 1age h SER 88 N 6.58 0.04 -3.64 2.29 0.87 -1.87 -3.44 113.55 114.39 1age h SER 88 Ca -0.41 -0.30 -0.40 0.00 -1.23 0.00 0.00 61.79 59.45 1age h SER 88 Cb 1.16 -0.01 -0.15 0.00 -0.44 0.00 0.00 62.40 62.96 1age h SER 88 CO 0.74 0.33 -0.73 -1.10 -0.53 0.00 0.00 176.83 175.54 1age s GLN 89 N -4.98 1.18 0.32 2.24 -0.21 -1.26 -5.11 119.66 111.84 1age s GLN 89 Ca -0.15 -1.48 -0.29 0.00 0.02 0.00 0.00 55.36 53.46 1age s GLN 89 Cb 0.04 -0.90 -0.11 0.00 1.00 0.00 0.00 33.01 33.03 1age s GLN 89 CO 0.68 0.14 1.55 -2.14 -2.12 0.00 0.00 175.29 173.40 1age s PRO 90 N -3.51 4.12 -0.06 2.91 0.02 -1.26 -4.94 135.00 132.28 1age s PRO 90 Ca 0.18 2.57 -0.15 0.00 0.02 0.00 0.00 61.00 63.62 1age s PRO 90 Cb -0.00 -3.00 -0.05 0.00 0.02 0.00 0.00 34.50 31.46 1age s PRO 90 CO 0.04 -0.59 0.38 0.21 -0.33 0.00 0.00 177.00 176.71 1age s LYS 91 N -1.11 4.03 -0.17 5.54 2.20 -0.06 -4.87 119.74 125.30 1age s LYS 91 Ca 0.59 0.33 -0.00 0.00 -0.36 0.00 0.00 55.97 56.52 1age s LYS 91 Cb -0.47 -3.30 0.00 0.00 -1.51 0.00 0.00 37.83 32.55 1age s LYS 91 CO 0.54 0.51 -0.14 0.42 -0.36 0.00 0.00 175.35 176.32 1age s ILE 92 N -0.45 2.69 -0.17 5.43 1.01 -1.26 -0.29 121.20 128.16 1age s ILE 92 Ca 0.22 -0.75 -0.01 0.00 0.00 0.00 0.00 60.65 60.12 1age s ILE 92 Cb -0.15 -2.16 -0.00 0.00 0.01 0.00 0.00 42.46 40.16 1age s ILE 92 CO 0.10 0.50 -0.13 -0.69 0.00 0.00 0.00 174.94 174.72 1age s VAL 93 N 1.06 2.78 0.17 2.92 1.01 -0.03 -4.98 120.40 123.33 1age s VAL 93 Ca -0.01 -0.72 -0.25 0.00 0.00 0.00 0.00 61.98 61.00 1age s VAL 93 Cb -0.15 -2.20 -0.08 0.00 0.00 0.00 0.00 36.38 33.96 1age s VAL 93 CO -0.04 0.50 0.78 -0.54 0.00 0.00 0.00 175.10 175.80 1age s LYS 94 N 0.99 4.58 0.04 2.72 1.02 -1.26 -0.86 119.74 126.96 1age s LYS 94 Ca -0.02 1.17 -0.30 0.00 0.02 0.00 0.00 55.97 56.84 1age s LYS 94 Cb -0.15 -3.26 -0.06 0.00 -0.52 0.00 0.00 37.83 33.83 1age s LYS 94 CO -0.02 0.56 1.42 -0.46 -0.92 0.00 0.00 175.35 175.93 1age s TRP 95 N -1.12 2.92 -0.18 3.18 -0.00 -0.10 -4.87 118.94 118.77 1age s TRP 95 Ca 0.36 0.81 -0.00 0.00 -0.00 0.00 0.00 56.10 57.27 1age s TRP 95 Cb -0.23 -3.69 0.01 0.00 -0.00 0.00 0.00 33.47 29.55 1age s TRP 95 CO 0.26 -2.56 -0.15 0.34 -0.00 0.00 0.00 176.95 174.85 1age s ASP 96 N 1.73 3.56 0.11 5.86 -1.08 -1.26 -4.73 116.67 120.85 1age s ASP 96 Ca 0.65 -0.53 0.13 0.00 -0.52 0.00 0.00 52.55 52.28 1age s ASP 96 Cb -0.34 -1.56 0.61 0.00 -1.46 0.00 0.00 42.92 40.17 1age s ASP 96 CO 0.28 0.03 1.41 -2.11 0.52 0.00 0.00 175.17 175.31 1age n ARG 97 N 4.42 0.06 -0.85 4.34 1.85 -1.26 -2.53 116.66 122.70 1age n ARG 97 Ca -0.20 0.42 -0.06 0.00 -1.00 0.00 0.00 57.85 57.01 1age n ARG 97 Cb 0.51 -1.65 0.21 0.00 -1.05 0.00 0.00 32.46 30.48 1age n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1age n ASP 98 N -1.78 3.13 0.00 2.89 8.00 -1.26 -4.83 116.55 122.71 1age n ASP 98 Ca 0.01 -3.58 0.00 0.00 0.71 0.00 0.00 54.79 51.93 1age n ASP 98 Cb 0.11 -0.67 0.00 0.00 -0.02 0.00 0.00 41.12 40.54 1age n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61