#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2e8m n SER 2 N 0.00 0.18 -3.66 1.61 7.64 -1.26 -5.02 113.62 113.12 2e8m n SER 2 Ca 0.00 -3.11 -0.28 0.00 1.01 0.00 0.00 58.87 56.49 2e8m n SER 2 Cb 0.00 -0.06 -0.11 0.00 -1.01 0.00 0.00 64.21 63.03 2e8m n SER 2 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 2e8m s SER 3 N -2.23 3.21 -0.77 6.43 0.01 -1.26 -5.04 113.70 114.05 2e8m s SER 3 Ca 0.35 -3.41 -0.06 0.00 1.31 0.00 0.00 55.95 54.15 2e8m s SER 3 Cb 0.35 -1.05 0.20 0.00 0.21 0.00 0.00 66.02 65.73 2e8m s SER 3 CO -0.06 -0.14 0.64 -0.83 0.41 0.00 0.00 173.24 173.26 2e8m s GLY 4 N -0.64 2.73 0.31 3.44 0.00 -1.26 -5.07 107.32 106.84 2e8m s GLY 4 Ca 0.28 -3.46 -0.11 0.00 0.00 0.00 0.00 44.72 41.43 2e8m s GLY 4 CO -0.17 1.17 0.67 -1.35 0.00 0.00 0.00 173.10 173.42 2e8m s SER 5 N 0.86 6.63 -0.31 1.64 1.04 -1.26 -4.62 113.70 117.68 2e8m s SER 5 Ca 0.21 1.07 -0.12 0.00 0.48 0.00 0.00 55.95 57.59 2e8m s SER 5 Cb -0.14 -2.29 0.02 0.00 0.10 0.00 0.00 66.02 63.70 2e8m s SER 5 CO -0.07 -0.21 0.30 -1.20 0.98 0.00 0.00 173.24 173.03 2e8m n SER 6 N -0.59 -7.30 -2.05 7.02 7.64 -1.26 -5.01 113.62 112.07 2e8m n SER 6 Ca 0.02 0.70 0.00 0.00 1.01 0.00 0.00 58.87 60.59 2e8m n SER 6 Cb 0.53 -4.00 0.00 0.00 -1.01 0.00 0.00 64.21 59.73 2e8m n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2e8m n GLY 7 N 0.37 -0.36 2.89 0.23 0.00 -1.26 -5.07 105.19 101.98 2e8m n GLY 7 Ca 0.02 -1.77 -0.30 0.00 0.00 0.00 0.00 46.02 43.97 2e8m n GLY 7 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2e8m s THR 8 N -0.36 1.89 -0.21 2.61 -4.23 -1.26 -5.06 115.64 109.01 2e8m s THR 8 Ca 0.00 -2.40 -0.02 0.00 -1.18 0.00 0.00 61.69 58.08 2e8m s THR 8 Cb 0.00 -2.37 0.07 0.00 1.34 0.00 0.00 72.50 71.54 2e8m s THR 8 CO 0.00 -0.72 0.04 -0.63 -0.54 0.00 0.00 174.62 172.77 2e8m s ILE 9 N 0.68 0.64 0.00 2.99 -1.09 -1.26 -5.08 121.20 118.08 2e8m s ILE 9 Ca 0.13 -0.73 0.00 0.00 -2.23 0.00 0.00 60.65 57.82 2e8m s ILE 9 Cb -0.21 -1.18 0.00 0.00 -1.58 0.00 0.00 42.46 39.49 2e8m s ILE 9 CO -0.08 -0.27 0.00 0.61 -1.23 0.00 0.00 174.94 173.96 2e8m n GLY 10 N 5.00 1.40 3.45 6.18 0.00 -1.26 -4.84 105.19 115.12 2e8m n GLY 10 Ca -0.08 -0.71 -0.24 0.00 0.00 0.00 0.00 46.02 44.99 2e8m n GLY 10 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 2e8m s ARG 11 N 0.00 1.62 -0.12 1.61 1.70 -1.26 -5.15 118.95 117.35 2e8m s ARG 11 Ca 0.00 -1.72 -0.13 0.00 -0.47 0.00 0.00 55.73 53.41 2e8m s ARG 11 Cb 0.00 -1.71 0.03 0.00 -0.57 0.00 0.00 34.95 32.70 2e8m s ARG 11 CO 0.00 0.32 0.35 0.45 -1.08 0.00 0.00 175.30 175.35 2e8m s SER 12 N -3.38 -0.35 0.05 -2.89 0.15 -1.26 -5.08 113.70 100.96 2e8m s SER 12 Ca 0.28 0.63 0.00 0.00 0.70 0.00 0.00 55.95 57.55 2e8m s SER 12 Cb -0.05 0.67 0.00 0.00 -1.71 0.00 0.00 66.02 64.93 2e8m s SER 12 CO 0.13 -0.17 0.00 0.00 1.20 0.00 0.00 173.24 174.40 2e8m n ALA 13 N 2.64 2.84 -3.66 5.45 0.00 -1.26 -5.12 120.51 121.39 2e8m n ALA 13 Ca -0.14 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.20 2e8m n ALA 13 Cb 0.57 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.92 2e8m n ALA 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2e8m s ALA 14 N -1.96 -1.07 0.38 0.00 0.00 -1.26 -5.14 121.76 112.71 2e8m s ALA 14 Ca 0.00 1.43 -0.28 0.00 0.00 0.00 0.00 51.96 53.11 2e8m s ALA 14 Cb 0.00 -1.25 -0.11 0.00 0.00 0.00 0.00 23.12 21.76 2e8m s ALA 14 CO 0.00 -0.69 1.48 -1.14 0.00 0.00 0.00 175.76 175.40 2e8m s GLN 15 N 2.47 4.10 0.24 0.00 0.74 -1.26 -4.98 119.66 120.97 2e8m s GLN 15 Ca -0.02 2.56 -0.22 0.00 0.05 0.00 0.00 55.36 57.73 2e8m s GLN 15 Cb -0.12 -2.96 -0.09 0.00 1.10 0.00 0.00 33.01 30.95 2e8m s GLN 15 CO -0.12 -0.54 0.78 0.15 -0.55 0.00 0.00 175.29 175.02 2e8m s LYS 16 N -2.10 4.36 0.06 1.67 3.01 -1.26 -5.08 119.74 120.39 2e8m s LYS 16 Ca 0.53 1.01 0.02 0.00 -1.01 0.00 0.00 55.97 56.52 2e8m s LYS 16 Cb -0.46 -2.89 -0.03 0.00 -1.01 0.00 0.00 37.83 33.44 2e8m s LYS 16 CO 0.63 0.38 -0.07 -1.59 0.51 0.00 0.00 175.35 175.20 2e8m s LYS 17 N -1.94 0.61 -0.21 1.68 -2.85 -1.26 -5.14 119.74 110.64 2e8m s LYS 17 Ca 0.44 -0.93 -0.07 0.00 -1.00 0.00 0.00 55.97 54.41 2e8m s LYS 17 Cb -0.18 -0.26 -0.04 0.00 -2.06 0.00 0.00 37.83 35.30 2e8m s LYS 17 CO 0.22 0.03 0.07 -0.06 0.10 0.00 0.00 175.35 175.71 2e8m s PHE 18 N -2.04 3.19 -0.29 1.78 0.40 -1.26 -5.05 117.98 114.71 2e8m s PHE 18 Ca -0.04 -0.08 -0.28 0.00 -0.60 0.00 0.00 56.93 55.93 2e8m s PHE 18 Cb -0.05 -2.14 -0.03 0.00 0.51 0.00 0.00 43.02 41.31 2e8m s PHE 18 CO -0.01 -0.03 1.88 -1.58 0.70 0.00 0.00 175.22 176.18 2e8m s HIS 19 N 0.84 1.68 0.20 0.36 2.46 -1.26 -4.98 115.29 114.61 2e8m s HIS 19 Ca 0.04 0.58 0.11 0.00 0.47 0.00 0.00 55.06 56.25 2e8m s HIS 19 Cb -0.14 -4.08 -0.04 0.00 -0.13 0.00 0.00 32.58 28.19 2e8m s HIS 19 CO 0.02 -3.25 -0.21 0.14 -2.47 0.00 0.00 174.74 168.97 2e8m s VAL 20 N 7.01 2.23 0.13 0.89 -7.23 -1.26 -5.11 120.40 117.05 2e8m s VAL 20 Ca 0.84 -2.09 -0.31 0.00 -1.81 0.00 0.00 61.98 58.61 2e8m s VAL 20 Cb -0.25 -2.09 -0.08 0.00 0.56 0.00 0.00 36.38 34.52 2e8m s VAL 20 CO 0.34 -0.24 1.35 -2.16 -0.31 0.00 0.00 175.10 174.08 2e8m s PRO 21 N -2.91 4.35 -0.03 4.82 0.04 -1.26 -4.97 135.00 135.04 2e8m s PRO 21 Ca 0.22 2.03 -0.14 0.00 0.04 0.00 0.00 61.00 63.15 2e8m s PRO 21 Cb -0.07 -3.25 -0.08 0.00 0.04 0.00 0.00 34.50 31.15 2e8m s PRO 21 CO 0.10 -0.38 0.63 -0.09 0.04 0.00 0.00 177.00 177.30 2e8m h ARG 22 N 6.49 -0.50 -5.10 4.56 2.43 -2.03 -3.44 114.38 116.79 2e8m h ARG 22 Ca -0.43 0.03 -0.65 0.00 -0.81 0.00 0.00 59.98 58.13 2e8m h ARG 22 Cb 1.21 0.11 -0.25 0.00 -0.42 0.00 0.00 29.97 30.63 2e8m h ARG 22 CO 0.84 -0.33 -0.69 -0.65 -1.51 0.00 0.00 179.97 177.63 2e8m s GLN 23 N -3.25 3.52 -0.07 0.20 -0.21 -1.26 -4.90 119.66 113.69 2e8m s GLN 23 Ca -0.08 -0.57 0.02 0.00 0.02 0.00 0.00 55.36 54.76 2e8m s GLN 23 Cb 0.01 -3.01 0.08 0.00 1.00 0.00 0.00 33.01 31.08 2e8m s GLN 23 CO 0.23 -0.03 0.63 -1.71 -2.12 0.00 0.00 175.29 172.28 2e8m n ASN 24 N 4.35 -0.43 -4.28 5.90 5.15 -1.26 -5.15 115.26 119.53 2e8m n ASN 24 Ca -0.18 -1.09 -0.22 0.00 -0.60 0.00 0.00 54.58 52.49 2e8m n ASN 24 Cb 0.52 0.18 -0.12 0.00 -0.53 0.00 0.00 39.78 39.82 2e8m n ASN 24 CO 0.00 0.00 0.00 0.68 1.40 0.00 0.00 177.26 179.34 2e8m s VAL 25 N 0.02 1.62 0.87 3.44 -7.23 -1.26 -5.15 120.40 112.72 2e8m s VAL 25 Ca 0.02 -1.63 -0.11 0.00 -1.81 0.00 0.00 61.98 58.44 2e8m s VAL 25 Cb 0.09 -1.57 0.11 0.00 0.56 0.00 0.00 36.38 35.57 2e8m s VAL 25 CO -0.02 -0.19 1.09 -2.16 -0.31 0.00 0.00 175.10 173.51 2e8m s PRO 26 N -2.21 1.48 0.20 4.82 0.04 -1.26 -4.98 135.00 133.09 2e8m s PRO 26 Ca 0.08 0.90 -0.30 0.00 0.04 0.00 0.00 61.00 61.72 2e8m s PRO 26 Cb -0.08 -1.83 -0.09 0.00 0.04 0.00 0.00 34.50 32.54 2e8m s PRO 26 CO 0.04 -2.11 1.33 0.08 0.04 0.00 0.00 177.00 176.39 2e8m s VAL 27 N -2.93 3.13 0.02 -0.36 1.01 -1.26 -5.03 120.40 114.99 2e8m s VAL 27 Ca 0.63 0.93 0.03 0.00 0.00 0.00 0.00 61.98 63.57 2e8m s VAL 27 Cb -0.18 -3.59 -0.04 0.00 0.00 0.00 0.00 36.38 32.57 2e8m s VAL 27 CO 0.57 0.14 -0.05 -0.63 0.00 0.00 0.00 175.10 175.13 2e8m s ILE 28 N 0.15 3.77 0.04 2.22 -1.09 -1.26 -5.12 121.20 119.91 2e8m s ILE 28 Ca 0.57 -0.81 -0.19 0.00 -2.23 0.00 0.00 60.65 57.99 2e8m s ILE 28 Cb -0.37 -2.68 0.04 0.00 -1.58 0.00 0.00 42.46 37.87 2e8m s ILE 28 CO 0.38 0.33 0.44 0.20 -1.23 0.00 0.00 174.94 175.06 2e8m s ASN 29 N -1.63 -0.32 0.13 3.58 -0.87 -1.26 -5.00 114.94 109.56 2e8m s ASN 29 Ca 0.19 0.05 0.06 0.00 -1.57 0.00 0.00 52.86 51.59 2e8m s ASN 29 Cb -0.11 0.44 -0.04 0.00 -0.02 0.00 0.00 41.25 41.52 2e8m s ASN 29 CO 0.10 -0.68 -0.14 0.27 -2.57 0.00 0.00 177.10 174.09 2e8m s ILE 30 N -2.46 1.34 0.39 0.60 -4.36 -1.26 -4.99 121.20 110.46 2e8m s ILE 30 Ca -0.05 -1.77 0.05 0.00 -0.26 0.00 0.00 60.65 58.62 2e8m s ILE 30 Cb -0.01 -1.58 -0.02 0.00 1.25 0.00 0.00 42.46 42.09 2e8m s ILE 30 CO -0.02 -0.45 0.18 0.42 0.24 0.00 0.00 174.94 175.31 2e8m s THR 31 N -2.27 0.38 -0.00 8.37 -4.23 -1.26 -4.88 115.64 111.74 2e8m s THR 31 Ca 0.10 -2.00 0.31 0.00 -1.18 0.00 0.00 61.69 58.92 2e8m s THR 31 Cb -0.04 -2.38 0.32 0.00 1.34 0.00 0.00 72.50 71.75 2e8m s THR 31 CO 0.03 0.00 1.92 1.88 -0.54 0.00 0.00 174.62 177.91 2e8m h TYR 32 N 1.89 0.00 -0.80 3.99 0.05 -1.95 -2.47 116.97 117.69 2e8m h TYR 32 Ca -0.32 0.00 -0.57 0.00 0.05 0.00 0.00 58.73 57.89 2e8m h TYR 32 Cb 1.26 0.00 -0.40 0.00 1.01 0.00 0.00 36.73 38.60 2e8m h TYR 32 CO 1.60 0.00 -0.48 -0.25 -1.05 0.00 0.00 178.16 177.98 2e8m n ASP 33 N -2.66 5.47 -5.00 3.88 8.00 -1.26 -3.23 116.55 121.75 2e8m n ASP 33 Ca -0.00 -3.76 -0.18 0.00 0.71 0.00 0.00 54.79 51.55 2e8m n ASP 33 Cb 0.17 -0.47 0.01 0.00 -0.02 0.00 0.00 41.12 40.81 2e8m n ASP 33 CO 0.00 0.00 0.00 -0.44 -0.39 0.00 0.00 177.20 176.37 2e8m s SER 34 N -3.25 5.66 0.22 -2.24 0.01 -0.93 -5.00 113.70 108.18 2e8m s SER 34 Ca 0.54 -0.26 -0.00 0.00 1.31 0.00 0.00 55.95 57.54 2e8m s SER 34 Cb 0.43 -0.86 -0.04 0.00 0.21 0.00 0.00 66.02 65.76 2e8m s SER 34 CO 0.03 -0.77 0.41 0.42 0.41 0.00 0.00 173.24 173.75 2e8m s THR 35 N -2.41 5.19 -1.18 1.44 -4.23 -1.26 -3.19 115.64 110.00 2e8m s THR 35 Ca 0.53 -0.40 0.14 0.00 -1.18 0.00 0.00 61.69 60.79 2e8m s THR 35 Cb -0.10 -3.76 0.17 0.00 1.34 0.00 0.00 72.50 70.16 2e8m s THR 35 CO 0.34 -0.23 1.43 -0.81 -0.54 0.00 0.00 174.62 174.81 2e8m n PRO 36 N -0.85 0.09 -0.00 3.99 -0.04 -1.26 -2.27 135.00 134.65 2e8m n PRO 36 Ca -0.05 0.21 -0.00 0.00 -0.04 0.00 0.00 63.50 63.62 2e8m n PRO 36 Cb 0.54 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.39 2e8m n PRO 36 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 2e8m n GLU 37 N -1.41 0.64 0.08 0.54 2.13 -1.26 -4.02 120.64 117.34 2e8m n GLU 37 Ca 0.05 0.12 -0.20 0.00 0.66 0.00 0.00 57.16 57.79 2e8m n GLU 37 Cb 0.15 -1.71 -0.11 0.00 0.27 0.00 0.00 31.44 30.04 2e8m n GLU 37 CO 0.00 0.00 0.00 -0.44 -0.41 0.00 0.00 177.13 176.28 2e8m h ASP 38 N 0.00 0.79 -0.90 4.31 5.19 -1.83 -3.27 116.42 120.71 2e8m h ASP 38 Ca -0.22 -0.70 0.08 0.00 -0.62 0.00 0.00 57.03 55.57 2e8m h ASP 38 Cb 1.63 -0.25 -0.06 0.00 0.18 0.00 0.00 39.33 40.83 2e8m h ASP 38 CO 0.04 1.51 0.58 0.58 -3.12 0.00 0.00 179.24 178.83 2e8m h VAL 39 N 0.28 1.01 -0.66 -1.35 2.07 -1.71 -1.36 116.25 114.52 2e8m h VAL 39 Ca -0.16 -0.33 0.12 0.00 0.82 0.00 0.00 66.70 67.16 2e8m h VAL 39 Cb 1.83 -0.02 -0.09 0.00 -1.52 0.00 0.00 31.29 31.49 2e8m h VAL 39 CO 0.22 0.17 0.21 0.50 0.02 0.00 0.00 177.57 178.69 2e8m h LYS 40 N 0.95 0.35 -0.05 1.57 3.64 -1.72 -0.51 116.57 120.80 2e8m h LYS 40 Ca 0.41 -0.02 -0.22 0.00 -1.27 0.00 0.00 60.65 59.54 2e8m h LYS 40 Cb 0.32 -0.08 0.01 0.00 -0.41 0.00 0.00 32.23 32.07 2e8m h LYS 40 CO -0.17 0.23 -0.87 1.15 -2.27 0.00 0.00 179.45 177.53 2e8m h THR 41 N 0.36 1.35 -0.51 1.00 2.02 -1.49 -2.87 112.91 112.77 2e8m h THR 41 Ca 0.35 -2.23 0.05 0.00 0.77 0.00 0.00 66.41 65.35 2e8m h THR 41 Cb 0.51 2.24 -0.03 0.00 -1.74 0.00 0.00 68.15 69.13 2e8m h THR 41 CO -0.38 0.68 0.34 -0.25 0.37 0.00 0.00 175.52 176.28 2e8m h TRP 42 N 0.34 0.50 0.04 3.16 7.01 -0.22 0.21 115.95 126.99 2e8m h TRP 42 Ca -0.07 0.01 -0.22 0.00 2.11 0.00 0.00 58.89 60.72 2e8m h TRP 42 Cb 1.49 -0.17 0.02 0.00 -2.10 0.00 0.00 29.16 28.40 2e8m h TRP 42 CO 0.07 0.28 -0.90 -0.07 -2.79 0.00 0.00 178.44 175.03 2e8m h LEU 43 N 0.51 0.72 -0.34 0.65 3.38 -1.11 -3.16 115.31 115.96 2e8m h LEU 43 Ca 0.21 -0.79 -0.05 0.00 0.09 0.00 0.00 57.88 57.35 2e8m h LEU 43 Cb 0.21 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.72 2e8m h LEU 43 CO -0.06 1.42 0.02 1.56 0.09 0.00 0.00 178.44 181.47 2e8m h GLN 44 N 0.09 0.59 -0.29 1.13 4.20 -1.18 -2.06 115.11 117.60 2e8m h GLN 44 Ca -0.12 -0.18 0.07 0.00 0.06 0.00 0.00 58.65 58.47 2e8m h GLN 44 Cb 1.60 -0.06 -0.07 0.00 0.30 0.00 0.00 27.48 29.25 2e8m h GLN 44 CO 0.17 0.70 -0.14 1.03 -0.67 0.00 0.00 178.83 179.92 2e8m h SER 45 N 0.41 -0.47 -0.10 1.46 0.87 -0.71 0.10 113.55 115.10 2e8m h SER 45 Ca 0.10 0.11 0.03 0.00 -1.23 0.00 0.00 61.79 60.80 2e8m h SER 45 Cb 0.42 0.26 -0.00 0.00 -0.44 0.00 0.00 62.40 62.63 2e8m h SER 45 CO 0.01 -0.18 0.09 0.11 -0.53 0.00 0.00 176.83 176.34 2e8m h LYS 46 N -0.10 0.00 0.00 2.24 1.79 -1.50 -3.46 116.57 115.54 2e8m h LYS 46 Ca 0.15 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.62 2e8m h LYS 46 Cb 0.33 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.98 2e8m h LYS 46 CO -0.36 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.42 2e8m n GLY 47 N -1.42 0.80 3.90 3.86 0.00 0.35 -5.11 105.19 107.57 2e8m n GLY 47 Ca -0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 2e8m n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2e8m s PHE 48 N -1.60 3.54 0.79 1.61 0.08 -0.79 -5.03 117.98 116.58 2e8m s PHE 48 Ca 0.00 0.47 -0.15 0.00 0.12 0.00 0.00 56.93 57.37 2e8m s PHE 48 Cb 0.00 -1.92 0.00 0.00 -0.57 0.00 0.00 43.02 40.53 2e8m s PHE 48 CO 0.00 0.58 0.63 0.27 -0.10 0.00 0.00 175.22 176.60 2e8m n ASN 49 N 0.71 -0.95 0.18 1.36 6.94 -1.26 -4.66 115.26 117.58 2e8m n ASN 49 Ca -0.08 0.53 0.03 0.00 -0.02 0.00 0.00 54.58 55.05 2e8m n ASN 49 Cb 0.52 -1.27 0.34 0.00 -2.36 0.00 0.00 39.78 37.01 2e8m n ASN 49 CO 0.00 0.00 0.00 1.55 -1.03 0.00 0.00 177.26 177.78 2e8m h PRO 50 N -0.73 0.00 0.00 -0.53 0.13 -1.98 -2.83 132.00 126.05 2e8m h PRO 50 Ca -0.45 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.68 2e8m h PRO 50 Cb 1.32 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.45 2e8m h PRO 50 CO 0.41 0.41 -0.01 0.28 -0.23 0.00 0.00 178.00 178.86 2e8m h VAL 51 N 0.00 0.35 0.05 1.56 2.07 -2.00 -1.19 116.25 117.09 2e8m h VAL 51 Ca -0.00 -0.06 -0.33 0.00 0.82 0.00 0.00 66.70 67.13 2e8m h VAL 51 Cb 0.80 1.04 -0.04 0.00 -1.52 0.00 0.00 31.29 31.58 2e8m h VAL 51 CO 0.05 0.01 -1.84 0.41 0.02 0.00 0.00 177.57 176.22 2e8m n THR 52 N -3.57 1.63 0.32 2.57 -1.04 -1.08 -3.63 114.28 109.47 2e8m n THR 52 Ca -0.03 -0.38 0.21 0.00 -2.04 0.00 0.00 64.05 61.81 2e8m n THR 52 Cb 0.10 -1.83 1.08 0.00 -1.82 0.00 0.00 70.33 67.86 2e8m n THR 52 CO 0.00 0.00 0.00 0.58 -0.64 0.00 0.00 175.07 175.01 2e8m h VAL 53 N -0.47 0.05 0.19 12.58 2.07 -1.36 0.27 116.25 129.57 2e8m h VAL 53 Ca -0.45 -0.13 -0.29 0.00 0.82 0.00 0.00 66.70 66.65 2e8m h VAL 53 Cb 1.70 1.12 0.02 0.00 -1.52 0.00 0.00 31.29 32.61 2e8m h VAL 53 CO -0.11 0.00 -1.38 0.78 0.02 0.00 0.00 177.57 176.89 2e8m h ASN 54 N 0.00 0.62 1.14 0.57 2.35 -1.38 -1.12 115.58 117.76 2e8m h ASN 54 Ca -0.00 -0.92 -0.16 0.00 -0.55 0.00 0.00 56.30 54.67 2e8m h ASN 54 Cb 0.12 -0.20 -0.02 0.00 0.05 0.00 0.00 38.32 38.27 2e8m h ASN 54 CO 0.00 1.64 -0.77 -1.28 -1.65 0.00 0.00 177.43 175.37 2e8m h SER 55 N -0.07 0.00 -0.32 5.81 0.87 -1.48 -3.25 113.55 115.11 2e8m h SER 55 Ca -0.26 0.00 -0.07 0.00 -1.23 0.00 0.00 61.79 60.23 2e8m h SER 55 Cb 1.95 0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 63.87 2e8m h SER 55 CO 0.18 0.77 0.01 0.18 -0.53 0.00 0.00 176.83 177.44 2e8m n LEU 56 N -3.34 4.08 -1.07 2.23 4.77 0.89 -4.48 117.00 120.08 2e8m n LEU 56 Ca 0.01 -3.24 0.10 0.00 -0.03 0.00 0.00 56.01 52.85 2e8m n LEU 56 Cb 0.83 -0.58 0.22 0.00 -2.33 0.00 0.00 43.42 41.55 2e8m n LEU 56 CO 0.44 0.84 0.69 0.61 -1.33 0.00 0.00 177.39 178.63 2e8m n GLY 57 N -0.69 1.88 0.00 -0.72 0.00 -0.42 -4.27 105.19 100.98 2e8m n GLY 57 Ca 0.26 -0.67 0.01 0.00 0.00 0.00 0.00 46.02 45.62 2e8m n GLY 57 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 2e8m n VAL 58 N 1.33 0.00 -3.32 1.61 0.24 -1.26 -4.53 118.33 112.40 2e8m n VAL 58 Ca 0.18 -0.19 -0.38 0.00 -2.04 0.00 0.00 64.34 61.91 2e8m n VAL 58 Cb 0.56 0.63 -0.06 0.00 -1.47 0.00 0.00 33.84 33.50 2e8m n VAL 58 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 2e8m s LEU 59 N -2.84 4.45 0.81 1.34 1.43 -1.26 -4.70 118.68 117.91 2e8m s LEU 59 Ca -0.00 1.10 -0.11 0.00 -1.03 0.00 0.00 54.13 54.08 2e8m s LEU 59 Cb 0.02 -2.80 0.08 0.00 0.03 0.00 0.00 46.19 43.52 2e8m s LEU 59 CO 0.12 0.20 1.09 0.54 0.23 0.00 0.00 176.35 178.54 2e8m s ASN 60 N -0.61 4.34 0.36 2.29 2.20 -1.26 -4.23 114.94 118.02 2e8m s ASN 60 Ca 0.28 1.43 0.12 0.00 -0.94 0.00 0.00 52.86 53.75 2e8m s ASN 60 Cb -0.18 -2.17 0.91 0.00 -2.00 0.00 0.00 41.25 37.82 2e8m s ASN 60 CO 0.16 -2.08 1.82 1.23 -2.94 0.00 0.00 177.10 175.28 2e8m h GLY 61 N -1.17 1.32 0.98 0.45 0.00 -1.69 -0.35 103.07 102.61 2e8m h GLY 61 Ca -0.47 -0.27 -0.02 0.00 0.00 0.00 0.00 47.33 46.56 2e8m h GLY 61 CO 0.57 -0.03 -0.24 0.00 0.00 0.00 0.00 176.54 176.84 2e8m h ALA 62 N 1.62 -0.68 -0.02 3.60 0.00 -1.62 0.63 119.26 122.79 2e8m h ALA 62 Ca 0.53 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 55.28 2e8m h ALA 62 Cb 1.04 0.26 -0.00 0.00 0.00 0.00 0.00 17.79 19.10 2e8m h ALA 62 CO -0.27 -0.87 0.01 1.96 0.00 0.00 0.00 179.25 180.08 2e8m h GLN 63 N -0.71 0.02 -0.94 0.00 1.08 -1.68 -2.50 115.11 110.39 2e8m h GLN 63 Ca -0.07 -0.00 0.09 0.00 -1.45 0.00 0.00 58.65 57.21 2e8m h GLN 63 Cb 0.53 -0.01 -0.07 0.00 -0.05 0.00 0.00 27.48 27.89 2e8m h GLN 63 CO 0.11 0.02 0.60 1.25 -0.95 0.00 0.00 178.83 179.87 2e8m h LEU 64 N 0.01 0.90 -2.02 1.46 6.46 -1.05 0.98 115.31 122.05 2e8m h LEU 64 Ca 0.01 0.02 -0.02 0.00 -0.12 0.00 0.00 57.88 57.77 2e8m h LEU 64 Cb 0.01 -0.17 -0.00 0.00 -0.73 0.00 0.00 40.66 39.76 2e8m h LEU 64 CO -0.00 0.55 -0.08 -0.26 -0.62 0.00 0.00 178.44 178.02 2e8m h PHE 65 N 1.00 0.00 -0.00 1.25 -1.00 -0.44 -2.10 116.94 115.65 2e8m h PHE 65 Ca 0.42 0.00 -0.18 0.00 2.81 0.00 0.00 57.97 61.03 2e8m h PHE 65 Cb 0.31 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 39.86 2e8m h PHE 65 CO -0.00 0.08 -0.80 1.03 -1.61 0.00 0.00 178.31 177.00 2e8m h SER 66 N 0.00 0.11 -3.66 2.17 0.87 -0.41 -3.44 113.55 109.19 2e8m h SER 66 Ca -0.00 -0.09 -0.51 0.00 -1.23 0.00 0.00 61.79 59.96 2e8m h SER 66 Cb 0.31 -0.03 0.02 0.00 -0.44 0.00 0.00 62.40 62.26 2e8m h SER 66 CO 0.01 0.87 0.53 -0.76 -0.53 0.00 0.00 176.83 176.95 2e8m s LEU 67 N -7.35 4.49 0.00 2.23 1.43 -0.79 -5.04 118.68 113.65 2e8m s LEU 67 Ca -0.02 2.30 0.00 0.00 -1.03 0.00 0.00 54.13 55.39 2e8m s LEU 67 Cb 0.11 -3.62 0.00 0.00 0.03 0.00 0.00 46.19 42.71 2e8m s LEU 67 CO 0.80 -0.30 0.03 -0.46 0.23 0.00 0.00 176.35 176.66 2e8m n ASN 68 N 1.77 1.05 -0.17 2.29 0.23 -1.26 -4.78 115.26 114.38 2e8m n ASN 68 Ca 0.02 -1.14 0.23 0.00 -0.53 0.00 0.00 54.58 53.16 2e8m n ASN 68 Cb 0.44 -0.01 0.64 0.00 -2.08 0.00 0.00 39.78 38.77 2e8m n ASN 68 CO 0.00 0.00 0.00 0.50 -0.93 0.00 0.00 177.26 176.83 2e8m h LYS 69 N 0.00 0.15 0.08 -3.83 3.64 -1.94 0.24 116.57 114.91 2e8m h LYS 69 Ca -0.03 -0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.34 2e8m h LYS 69 Cb 0.10 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.88 2e8m h LYS 69 CO 0.04 0.10 -0.04 0.22 -2.27 0.00 0.00 179.45 177.50 2e8m h ASP 70 N 0.16 -0.09 -0.62 4.20 3.58 -1.94 -2.41 116.42 119.30 2e8m h ASP 70 Ca 0.41 -0.01 0.12 0.00 0.42 0.00 0.00 57.03 57.97 2e8m h ASP 70 Cb 1.38 0.02 -0.09 0.00 1.72 0.00 0.00 39.33 42.37 2e8m h ASP 70 CO -0.07 0.40 0.13 -0.33 -2.88 0.00 0.00 179.24 176.50 2e8m h GLU 71 N -1.03 0.25 -0.14 0.28 4.39 -1.82 0.13 114.58 116.65 2e8m h GLU 71 Ca -0.01 -0.02 -0.07 0.00 0.34 0.00 0.00 59.36 59.60 2e8m h GLU 71 Cb 0.10 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 28.68 2e8m h GLU 71 CO 0.02 0.17 -0.24 -0.07 -1.16 0.00 0.00 179.01 177.73 2e8m h LEU 72 N 0.26 0.25 -0.86 1.33 3.38 -0.69 -2.05 115.31 116.94 2e8m h LEU 72 Ca 0.33 -0.07 -0.07 0.00 0.09 0.00 0.00 57.88 58.16 2e8m h LEU 72 Cb 0.50 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.17 2e8m h LEU 72 CO -0.42 0.50 -0.34 -0.09 0.09 0.00 0.00 178.44 178.18 2e8m h ARG 73 N 0.23 0.00 0.25 1.13 2.43 -0.32 -1.78 114.38 116.33 2e8m h ARG 73 Ca 0.04 0.00 -0.33 0.00 -0.81 0.00 0.00 59.98 58.88 2e8m h ARG 73 Cb 0.56 0.00 0.04 0.00 -0.42 0.00 0.00 29.97 30.15 2e8m h ARG 73 CO 0.04 0.34 -1.45 1.79 -1.51 0.00 0.00 179.97 179.18 2e8m h THR 74 N 0.00 1.29 -0.11 0.20 1.35 -0.34 -3.33 112.91 111.97 2e8m h THR 74 Ca -0.00 -2.68 -0.17 0.00 -0.55 0.00 0.00 66.41 63.00 2e8m h THR 74 Cb 0.92 3.05 -0.01 0.00 -1.73 0.00 0.00 68.15 70.39 2e8m h THR 74 CO 0.04 0.80 -0.67 1.62 -0.25 0.00 0.00 175.52 177.07 2e8m h VAL 75 N 0.11 1.36 -3.42 6.82 3.04 -1.37 -3.46 116.25 119.33 2e8m h VAL 75 Ca -0.25 -2.02 -0.11 0.00 -1.01 0.00 0.00 66.70 63.31 2e8m h VAL 75 Cb 2.14 2.00 -0.18 0.00 -2.01 0.00 0.00 31.29 33.25 2e8m h VAL 75 CO 0.27 0.61 -0.33 0.00 -1.01 0.00 0.00 177.57 177.11 2e8m h PRO 77 N 3.44 0.00 -0.79 0.00 0.13 -1.81 -2.70 132.00 130.27 2e8m h PRO 77 Ca -0.32 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 64.67 2e8m h PRO 77 Cb 1.19 0.00 -0.08 0.00 0.13 0.00 0.00 31.00 32.24 2e8m h PRO 77 CO 0.46 0.10 0.18 0.39 -0.23 0.00 0.00 178.00 178.90 2e8m n GLU 78 N -3.27 3.31 0.10 0.86 -0.58 -1.26 -4.51 120.64 115.30 2e8m n GLU 78 Ca 0.00 -2.40 -0.13 0.00 -0.42 0.00 0.00 57.16 54.21 2e8m n GLU 78 Cb 0.34 -2.03 -0.07 0.00 -0.57 0.00 0.00 31.44 29.10 2e8m n GLU 78 CO 0.00 0.00 0.00 0.78 -0.48 0.00 0.00 177.13 177.43 2e8m h GLY 79 N 3.36 -0.17 1.11 0.62 0.00 -1.54 0.37 103.07 106.81 2e8m h GLY 79 Ca 0.17 0.06 0.10 0.00 0.00 0.00 0.00 47.33 47.67 2e8m h GLY 79 CO 0.55 -0.06 0.35 0.00 0.00 0.00 0.00 176.54 177.37 2e8m h ALA 80 N 0.69 2.09 0.05 3.60 0.00 -1.79 0.24 119.26 124.14 2e8m h ALA 80 Ca -0.02 -0.01 -0.29 0.00 0.00 0.00 0.00 54.91 54.59 2e8m h ALA 80 Cb 0.14 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 2e8m h ALA 80 CO 0.03 -0.53 -1.55 0.00 0.00 0.00 0.00 179.25 177.20 2e8m h ARG 81 N 0.00 0.11 -0.03 0.00 2.47 -1.71 -3.28 114.38 111.94 2e8m h ARG 81 Ca 0.17 -0.19 -0.06 0.00 -1.26 0.00 0.00 59.98 58.63 2e8m h ARG 81 Cb 0.86 0.07 0.00 0.00 -1.65 0.00 0.00 29.97 29.26 2e8m h ARG 81 CO -0.00 0.87 -0.22 0.28 0.56 0.00 0.00 179.97 181.46 2e8m h VAL 82 N 0.03 1.49 -0.65 2.04 2.07 0.12 -3.25 116.25 118.10 2e8m h VAL 82 Ca -0.24 -1.75 0.10 0.00 0.82 0.00 0.00 66.70 65.63 2e8m h VAL 82 Cb 1.97 2.52 -0.07 0.00 -1.52 0.00 0.00 31.29 34.19 2e8m h VAL 82 CO 0.12 0.48 0.27 0.22 0.02 0.00 0.00 177.57 178.69 2e8m h TYR 83 N -0.38 0.48 -0.03 1.57 3.20 -0.82 0.21 116.97 121.20 2e8m h TYR 83 Ca -0.02 0.03 0.01 0.00 3.14 0.00 0.00 58.73 61.89 2e8m h TYR 83 Cb 0.90 -0.12 -0.00 0.00 1.54 0.00 0.00 36.73 39.06 2e8m h TYR 83 CO 0.15 0.14 0.08 1.03 -1.64 0.00 0.00 178.16 177.92 2e8m h SER 84 N 0.47 0.00 0.80 -2.11 0.87 -1.63 0.24 113.55 112.19 2e8m h SER 84 Ca 0.33 0.00 -0.07 0.00 -1.23 0.00 0.00 61.79 60.82 2e8m h SER 84 Cb 0.40 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.34 2e8m h SER 84 CO -0.30 0.00 -1.25 0.00 -0.53 0.00 0.00 176.83 174.74 2e8m n GLN 85 N -3.39 0.62 0.01 2.24 1.13 0.64 -4.12 117.38 114.50 2e8m n GLN 85 Ca -0.02 0.14 -0.12 0.00 -1.94 0.00 0.00 57.00 55.06 2e8m n GLN 85 Cb 0.16 -1.79 -0.14 0.00 0.11 0.00 0.00 30.24 28.58 2e8m n GLN 85 CO 0.00 0.00 0.00 0.82 -1.44 0.00 0.00 177.06 176.44 2e8m h ILE 86 N 0.00 0.98 -0.86 5.09 2.04 0.30 -3.35 117.51 121.71 2e8m h ILE 86 Ca -0.07 -2.76 0.15 0.00 1.00 0.00 0.00 64.86 63.18 2e8m h ILE 86 Cb 1.24 2.55 -0.07 0.00 -0.74 0.00 0.00 36.82 39.81 2e8m h ILE 86 CO 0.02 0.67 0.56 0.00 0.00 0.00 0.00 178.15 179.40 2e8m h THR 87 N 0.02 0.81 0.00 -0.27 1.03 -0.81 0.26 112.91 113.96 2e8m h THR 87 Ca -0.26 -0.21 -0.06 0.00 -0.01 0.00 0.00 66.41 65.87 2e8m h THR 87 Cb 1.99 0.15 -0.01 0.00 -1.07 0.00 0.00 68.15 69.21 2e8m h THR 87 CO 0.10 0.11 -0.27 1.62 -0.01 0.00 0.00 175.52 177.07 2e8m h VAL 88 N 0.60 0.74 0.06 0.00 3.04 -1.74 -1.71 116.25 117.25 2e8m h VAL 88 Ca 0.43 -1.16 -0.12 0.00 -1.01 0.00 0.00 66.70 64.84 2e8m h VAL 88 Cb 0.79 1.73 0.01 0.00 -2.01 0.00 0.00 31.29 31.82 2e8m h VAL 88 CO -0.19 0.27 -0.51 1.56 -1.01 0.00 0.00 177.57 177.69 2e8m h GLN 89 N 0.00 0.23 -0.57 4.17 1.08 -0.68 -3.13 115.11 116.21 2e8m h GLN 89 Ca -0.00 -0.34 -0.08 0.00 -1.45 0.00 0.00 58.65 56.78 2e8m h GLN 89 Cb 0.71 0.12 -0.02 0.00 -0.05 0.00 0.00 27.48 28.24 2e8m h GLN 89 CO 0.04 1.11 0.06 0.87 -0.95 0.00 0.00 178.83 179.96 2e8m h LYS 90 N -0.48 0.98 0.00 1.46 1.57 -1.25 -2.44 116.57 116.41 2e8m h LYS 90 Ca -0.08 -0.28 -0.01 0.00 -1.87 0.00 0.00 60.65 58.41 2e8m h LYS 90 Cb 1.35 -0.10 -0.00 0.00 0.08 0.00 0.00 32.23 33.55 2e8m h LYS 90 CO 0.10 0.95 -0.05 0.00 -0.57 0.00 0.00 179.45 179.88 2e8m h ALA 91 N 0.99 1.45 -0.13 3.86 0.00 -1.42 0.39 119.26 124.40 2e8m h ALA 91 Ca 0.17 -0.04 -0.20 0.00 0.00 0.00 0.00 54.91 54.84 2e8m h ALA 91 Cb 0.47 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.26 2e8m h ALA 91 CO 0.02 0.06 -0.70 0.00 0.00 0.00 0.00 179.25 178.63 2e8m h ALA 92 N 1.95 0.26 0.08 0.00 0.00 -1.38 -3.36 119.26 116.81 2e8m h ALA 92 Ca -0.00 -0.57 -0.00 0.00 0.00 0.00 0.00 54.91 54.33 2e8m h ALA 92 Cb 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.91 2e8m h ALA 92 CO 0.01 0.58 -0.04 -0.07 0.00 0.00 0.00 179.25 179.73 2e8m h LEU 93 N 0.40 -0.10 -9.97 0.00 3.38 -1.26 -3.46 115.31 104.31 2e8m h LEU 93 Ca -0.05 -0.14 -0.54 0.00 0.09 0.00 0.00 57.88 57.24 2e8m h LEU 93 Cb 1.34 0.02 0.12 0.00 0.09 0.00 0.00 40.66 42.23 2e8m h LEU 93 CO 0.14 0.45 0.75 -0.44 0.09 0.00 0.00 178.44 179.43 2e8m s SER 94 N -5.51 6.07 0.80 -0.43 0.01 0.07 -5.00 113.70 109.70 2e8m s SER 94 Ca -0.05 3.00 -0.09 0.00 1.31 0.00 0.00 55.95 60.13 2e8m s SER 94 Cb -0.00 -2.66 0.12 0.00 0.21 0.00 0.00 66.02 63.69 2e8m s SER 94 CO 0.16 -1.06 1.13 -0.83 0.41 0.00 0.00 173.24 173.05 2e8m s GLY 95 N -0.32 1.72 1.24 3.44 0.00 -1.26 -4.77 107.32 107.38 2e8m s GLY 95 Ca 0.57 -1.15 -0.21 0.00 0.00 0.00 0.00 44.72 43.94 2e8m s GLY 95 CO 0.60 -0.58 1.11 2.56 0.00 0.00 0.00 173.10 176.79 2e8m s PRO 96 N -5.47 -1.55 0.44 2.90 0.04 -1.26 -5.10 135.00 125.00 2e8m s PRO 96 Ca 0.66 -0.19 0.03 0.00 0.04 0.00 0.00 61.00 61.55 2e8m s PRO 96 Cb -0.07 -1.57 -0.02 0.00 0.04 0.00 0.00 34.50 32.88 2e8m s PRO 96 CO 0.48 -3.91 0.10 -1.12 0.04 0.00 0.00 177.00 172.59 2e8m s SER 97 N -3.99 3.18 -1.01 6.66 0.01 -1.26 -4.90 113.70 112.39 2e8m s SER 97 Ca 0.72 -1.68 -0.10 0.00 1.31 0.00 0.00 55.95 56.20 2e8m s SER 97 Cb -0.08 0.52 -0.03 0.00 0.21 0.00 0.00 66.02 66.65 2e8m s SER 97 CO 0.56 -0.92 0.81 -0.24 0.41 0.00 0.00 173.24 173.86 2e8m n SER 98 N -1.32 -6.29 0.00 2.44 2.88 -1.26 -5.37 113.62 104.70 2e8m n SER 98 Ca -0.10 -0.72 0.00 0.00 -1.33 0.00 0.00 58.87 56.73 2e8m n SER 98 Cb 0.65 -4.34 0.00 0.00 -0.75 0.00 0.00 64.21 59.77 2e8m n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42