#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a5n s ILE 2 N 0.00 1.02 0.13 1.12 1.01 -1.26 -5.11 121.20 118.11 1a5n s ILE 2 Ca 0.00 -0.46 -0.35 0.00 0.00 0.00 0.00 60.65 59.84 1a5n s ILE 2 Cb 0.00 -1.15 -0.15 0.00 0.01 0.00 0.00 42.46 41.17 1a5n s ILE 2 CO 0.00 0.21 1.46 -2.65 0.00 0.00 0.00 174.94 173.96 1a5n n PRO 3 N 4.92 1.71 -1.59 2.79 -0.02 -1.26 -2.18 135.00 139.36 1a5n n PRO 3 Ca -0.12 0.62 -0.19 0.00 -2.02 0.00 0.00 63.50 61.79 1a5n n PRO 3 Cb 0.49 -2.32 -0.07 0.00 -0.02 0.00 0.00 33.50 31.57 1a5n n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1a5n n GLY 4 N 2.95 1.67 3.77 -1.23 0.00 -1.26 -4.97 105.19 106.12 1a5n n GLY 4 Ca 0.17 -0.12 -0.34 0.00 0.00 0.00 0.00 46.02 45.73 1a5n n GLY 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1a5n s GLU 5 N -3.67 2.98 0.34 1.61 -1.05 -0.93 -5.04 118.70 112.94 1a5n s GLU 5 Ca 0.00 1.51 0.01 0.00 -0.15 0.00 0.00 54.97 56.34 1a5n s GLU 5 Cb 0.00 -1.96 -0.03 0.00 -0.44 0.00 0.00 34.13 31.70 1a5n s GLU 5 CO 0.00 -1.13 0.53 0.71 0.95 0.00 0.00 175.26 176.32 1a5n s TYR 6 N -2.08 3.46 -0.42 4.83 2.02 -1.26 -5.05 117.35 118.85 1a5n s TYR 6 Ca 0.70 0.27 0.06 0.00 -0.37 0.00 0.00 57.07 57.72 1a5n s TYR 6 Cb -0.23 -1.88 0.21 0.00 -0.40 0.00 0.00 41.96 39.66 1a5n s TYR 6 CO 0.36 0.13 0.43 1.58 -1.57 0.00 0.00 175.55 176.48 1a5n n HIS 7 N -1.75 -0.41 -2.44 2.71 -0.00 -1.26 -5.10 115.22 106.96 1a5n n HIS 7 Ca -0.05 -3.47 -0.42 0.00 0.46 0.00 0.00 57.72 54.24 1a5n n HIS 7 Cb 0.56 -0.04 -0.03 0.00 -0.12 0.00 0.00 29.99 30.36 1a5n n HIS 7 CO 0.00 0.00 0.00 0.08 0.46 0.00 0.00 176.34 176.88 1a5n s VAL 8 N -0.58 4.00 0.28 3.57 1.01 -1.26 -5.02 120.40 122.40 1a5n s VAL 8 Ca 0.34 1.50 -0.28 0.00 0.00 0.00 0.00 61.98 63.53 1a5n s VAL 8 Cb 0.09 -3.96 -0.09 0.00 0.00 0.00 0.00 36.38 32.42 1a5n s VAL 8 CO -0.16 0.15 0.97 -1.59 0.00 0.00 0.00 175.10 174.47 1a5n s LYS 9 N 0.70 4.71 0.57 2.72 -2.85 -1.26 -5.01 119.74 119.31 1a5n s LYS 9 Ca 0.56 1.48 -0.20 0.00 -1.00 0.00 0.00 55.97 56.81 1a5n s LYS 9 Cb -0.29 -3.08 -0.04 0.00 -2.06 0.00 0.00 37.83 32.36 1a5n s LYS 9 CO 0.31 0.37 1.24 -1.25 0.10 0.00 0.00 175.35 176.12 1a5n s PRO 10 N -1.56 3.10 0.00 1.78 0.04 -1.26 -4.92 135.00 132.18 1a5n s PRO 10 Ca 0.45 1.93 0.00 0.00 0.04 0.00 0.00 61.00 63.42 1a5n s PRO 10 Cb -0.24 -2.07 0.00 0.00 0.04 0.00 0.00 34.50 32.23 1a5n s PRO 10 CO 0.30 -1.13 0.00 0.41 0.04 0.00 0.00 177.00 176.62 1a5n n GLY 11 N 0.58 0.55 3.17 0.56 0.00 -1.26 -5.14 105.19 103.66 1a5n n GLY 11 Ca 0.12 -1.64 -0.08 0.00 0.00 0.00 0.00 46.02 44.42 1a5n n GLY 11 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1a5n s GLN 12 N -2.00 0.78 -0.11 1.61 -0.21 -1.26 -5.15 119.66 113.32 1a5n s GLN 12 Ca 0.00 -1.06 0.01 0.00 0.02 0.00 0.00 55.36 54.33 1a5n s GLN 12 Cb 0.00 0.30 -0.02 0.00 1.00 0.00 0.00 33.01 34.29 1a5n s GLN 12 CO 0.00 -0.22 -0.14 0.42 -2.12 0.00 0.00 175.29 173.23 1a5n s ILE 13 N -3.89 3.02 -0.22 1.08 -1.09 -1.26 -5.09 121.20 113.75 1a5n s ILE 13 Ca 0.06 -0.69 -0.16 0.00 -2.23 0.00 0.00 60.65 57.63 1a5n s ILE 13 Cb 0.06 -2.24 -0.04 0.00 -1.58 0.00 0.00 42.46 38.66 1a5n s ILE 13 CO -0.10 0.54 0.42 0.00 -1.23 0.00 0.00 174.94 174.57 1a5n s ALA 14 N 0.08 3.56 0.11 9.38 0.00 -1.26 -5.07 121.76 128.56 1a5n s ALA 14 Ca -0.06 -0.58 -0.06 0.00 0.00 0.00 0.00 51.96 51.26 1a5n s ALA 14 Cb -0.15 -2.71 -0.05 0.00 0.00 0.00 0.00 23.12 20.21 1a5n s ALA 14 CO 0.05 -0.45 0.36 -0.51 0.00 0.00 0.00 175.76 175.20 1a5n s LEU 15 N 1.65 4.30 -1.62 0.00 1.43 -1.26 -4.55 118.68 118.63 1a5n s LEU 15 Ca 0.19 0.60 -0.11 0.00 -1.03 0.00 0.00 54.13 53.78 1a5n s LEU 15 Cb -0.15 -3.15 0.10 0.00 0.03 0.00 0.00 46.19 43.02 1a5n s LEU 15 CO 0.09 0.11 0.52 0.59 0.23 0.00 0.00 176.35 177.88 1a5n n ASN 16 N 0.39 -1.51 -4.77 2.29 4.13 -1.26 -4.90 115.26 109.62 1a5n n ASN 16 Ca -0.05 -1.09 -0.39 0.00 1.68 0.00 0.00 54.58 54.73 1a5n n ASN 16 Cb 0.52 -2.46 -0.02 0.00 -1.54 0.00 0.00 39.78 36.29 1a5n n ASN 16 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1a5n s THR 17 N -3.66 2.95 0.00 3.41 -4.23 -1.26 -3.52 115.64 109.33 1a5n s THR 17 Ca 0.42 0.84 0.00 0.00 -1.18 0.00 0.00 61.69 61.77 1a5n s THR 17 Cb -0.24 -3.49 0.00 0.00 1.34 0.00 0.00 72.50 70.12 1a5n s THR 17 CO 0.95 0.11 0.00 0.61 -0.54 0.00 0.00 174.62 175.75 1a5n n GLY 18 N 0.70 0.43 3.12 3.99 0.00 -1.26 -5.06 105.19 107.10 1a5n n GLY 18 Ca 0.03 -0.96 -0.22 0.00 0.00 0.00 0.00 46.02 44.87 1a5n n GLY 18 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1a5n s ARG 19 N -2.64 1.07 0.32 1.61 0.52 -1.23 -5.12 118.95 113.48 1a5n s ARG 19 Ca 0.00 -0.57 -0.29 0.00 -0.52 0.00 0.00 55.73 54.35 1a5n s ARG 19 Cb 0.00 -1.05 -0.12 0.00 0.52 0.00 0.00 34.95 34.30 1a5n s ARG 19 CO 0.00 0.28 1.42 0.00 0.02 0.00 0.00 175.30 177.02 1a5n n ALA 20 N 2.50 1.76 -2.16 2.13 0.00 -1.26 -4.84 120.51 118.63 1a5n n ALA 20 Ca -0.15 0.37 -0.10 0.00 0.00 0.00 0.00 53.44 53.56 1a5n n ALA 20 Cb 0.55 -2.34 -0.10 0.00 0.00 0.00 0.00 19.45 17.56 1a5n n ALA 20 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1a5n s THR 21 N -0.62 0.62 -0.11 0.00 -4.23 -1.26 -1.38 115.64 108.66 1a5n s THR 21 Ca 0.60 -1.92 -0.23 0.00 -1.18 0.00 0.00 61.69 58.96 1a5n s THR 21 Cb -0.55 -1.69 0.05 0.00 1.34 0.00 0.00 72.50 71.65 1a5n s THR 21 CO 0.57 -0.86 0.55 0.00 -0.54 0.00 0.00 174.62 174.33 1a5n s ARG 23 N -0.57 3.49 -0.01 0.00 0.52 -1.26 0.26 118.95 121.38 1a5n s ARG 23 Ca -0.07 -0.12 0.01 0.00 -0.52 0.00 0.00 55.73 55.03 1a5n s ARG 23 Cb -0.03 -3.16 0.01 0.00 0.52 0.00 0.00 34.95 32.29 1a5n s ARG 23 CO 0.05 0.74 -0.02 0.08 0.02 0.00 0.00 175.30 176.17 1a5n s VAL 24 N -1.13 0.18 -0.05 3.52 1.01 0.00 -4.97 120.40 118.97 1a5n s VAL 24 Ca 0.20 -0.04 -0.22 0.00 0.00 0.00 0.00 61.98 61.91 1a5n s VAL 24 Cb -0.13 -0.19 -0.04 0.00 0.00 0.00 0.00 36.38 36.02 1a5n s VAL 24 CO 0.09 0.08 0.65 -0.69 0.00 0.00 0.00 175.10 175.23 1a5n s VAL 25 N 0.26 5.00 -0.02 2.92 1.01 -1.26 -0.64 120.40 127.67 1a5n s VAL 25 Ca -0.02 1.35 0.04 0.00 0.00 0.00 0.00 61.98 63.35 1a5n s VAL 25 Cb -0.05 -3.99 -0.01 0.00 0.00 0.00 0.00 36.38 32.33 1a5n s VAL 25 CO -0.01 0.32 -0.15 -0.69 0.00 0.00 0.00 175.10 174.57 1a5n s VAL 26 N 0.44 1.19 -0.06 2.92 1.01 0.97 -4.59 120.40 122.27 1a5n s VAL 26 Ca 0.34 -0.63 0.02 0.00 0.00 0.00 0.00 61.98 61.72 1a5n s VAL 26 Cb -0.18 -1.00 0.01 0.00 0.00 0.00 0.00 36.38 35.22 1a5n s VAL 26 CO 0.17 0.34 -0.11 -0.70 0.00 0.00 0.00 175.10 174.80 1a5n s GLU 27 N -0.24 1.58 -0.36 2.72 2.12 -0.82 -0.44 118.70 123.26 1a5n s GLU 27 Ca 0.03 -0.37 -0.27 0.00 0.36 0.00 0.00 54.97 54.73 1a5n s GLU 27 Cb -0.07 -1.33 0.01 0.00 0.26 0.00 0.00 34.13 33.00 1a5n s GLU 27 CO -0.00 0.00 0.96 1.21 -0.54 0.00 0.00 175.26 176.89 1a5n s ASN 28 N 0.73 6.74 0.00 -1.70 2.47 0.82 -0.12 114.94 123.88 1a5n s ASN 28 Ca -0.13 0.70 0.23 0.00 0.42 0.00 0.00 52.86 54.07 1a5n s ASN 28 Cb -0.15 -2.48 0.42 0.00 -1.45 0.00 0.00 41.25 37.58 1a5n s ASN 28 CO 0.03 -0.86 1.40 1.41 -3.72 0.00 0.00 177.10 175.35 1a5n n HIS 29 N 6.80 0.38 -2.32 0.43 8.25 0.58 -1.28 115.22 128.06 1a5n n HIS 29 Ca 0.08 -0.19 -0.25 0.00 -0.26 0.00 0.00 57.72 57.11 1a5n n HIS 29 Cb 0.48 0.00 0.06 0.00 1.12 0.00 0.00 29.99 31.65 1a5n n HIS 29 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1a5n s GLY 30 N -1.60 1.72 0.00 -1.41 0.00 -1.25 -4.90 107.32 99.88 1a5n s GLY 30 Ca 0.36 -1.03 0.25 0.00 0.00 0.00 0.00 44.72 44.30 1a5n s GLY 30 CO 0.31 -0.66 1.49 2.09 0.00 0.00 0.00 173.10 176.34 1a5n n ASP 31 N -2.77 2.34 -4.17 1.64 5.75 -1.26 -4.03 116.55 114.05 1a5n n ASP 31 Ca 0.08 -1.78 -0.18 0.00 -0.01 0.00 0.00 54.79 52.89 1a5n n ASP 31 Cb 0.60 -0.05 -0.12 0.00 -1.03 0.00 0.00 41.12 40.52 1a5n n ASP 31 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 1a5n s ARG 32 N -1.89 0.83 0.61 0.11 0.52 -1.26 -4.83 118.95 113.03 1a5n s ARG 32 Ca 0.34 -0.96 -0.19 0.00 -0.52 0.00 0.00 55.73 54.40 1a5n s ARG 32 Cb 0.20 -0.84 -0.03 0.00 0.52 0.00 0.00 34.95 34.80 1a5n s ARG 32 CO 0.31 0.19 1.26 -1.25 0.02 0.00 0.00 175.30 175.83 1a5n s PRO 33 N -1.74 2.82 -0.05 3.54 0.04 -1.26 -4.48 135.00 133.88 1a5n s PRO 33 Ca -0.02 1.97 0.01 0.00 0.04 0.00 0.00 61.00 63.00 1a5n s PRO 33 Cb -0.10 -1.94 0.02 0.00 0.04 0.00 0.00 34.50 32.53 1a5n s PRO 33 CO 0.02 -1.36 -0.04 0.42 0.04 0.00 0.00 177.00 176.08 1a5n s ILE 34 N -1.47 0.51 -0.14 0.56 1.01 -0.67 -5.00 121.20 116.00 1a5n s ILE 34 Ca 0.79 -0.09 0.01 0.00 0.00 0.00 0.00 60.65 61.36 1a5n s ILE 34 Cb -0.35 -0.55 0.02 0.00 0.01 0.00 0.00 42.46 41.59 1a5n s ILE 34 CO 0.37 0.23 -0.17 -1.58 0.00 0.00 0.00 174.94 173.79 1a5n s GLN 35 N 1.05 2.53 -0.08 2.79 0.74 -1.26 0.13 119.66 125.55 1a5n s GLN 35 Ca -0.09 -0.66 -0.04 0.00 0.05 0.00 0.00 55.36 54.62 1a5n s GLN 35 Cb -0.14 -2.19 -0.04 0.00 1.10 0.00 0.00 33.01 31.74 1a5n s GLN 35 CO -0.01 -0.14 0.11 0.08 -0.55 0.00 0.00 175.29 174.77 1a5n s VAL 36 N 1.20 5.10 0.47 1.34 1.01 0.06 -4.93 120.40 124.65 1a5n s VAL 36 Ca -0.00 -0.05 -0.08 0.00 0.00 0.00 0.00 61.98 61.85 1a5n s VAL 36 Cb -0.14 -3.25 -0.05 0.00 0.00 0.00 0.00 36.38 32.94 1a5n s VAL 36 CO -0.07 0.53 0.81 -0.83 0.00 0.00 0.00 175.10 175.54 1a5n s GLY 37 N -1.24 1.71 0.33 4.51 0.00 -1.26 -1.75 107.32 109.62 1a5n s GLY 37 Ca 0.18 -0.31 0.05 0.00 0.00 0.00 0.00 44.72 44.63 1a5n s GLY 37 CO 0.07 -0.12 1.90 1.48 0.00 0.00 0.00 173.10 176.43 1a5n h SER 38 N 0.60 0.76 -0.47 1.64 4.64 -1.73 -2.87 113.55 116.12 1a5n h SER 38 Ca -0.47 0.02 0.00 0.00 -0.47 0.00 0.00 61.79 60.88 1a5n h SER 38 Cb 1.20 -0.13 0.00 0.00 -0.31 0.00 0.00 62.40 63.15 1a5n h SER 38 CO 0.63 0.44 0.00 1.41 -0.87 0.00 0.00 176.83 178.44 1a5n n HIS 39 N -4.53 0.64 -2.57 4.77 8.25 -1.26 -3.04 115.22 117.49 1a5n n HIS 39 Ca 0.15 -0.51 -0.41 0.00 -0.26 0.00 0.00 57.72 56.69 1a5n n HIS 39 Cb 0.32 -0.03 -0.04 0.00 1.12 0.00 0.00 29.99 31.37 1a5n n HIS 39 CO 0.00 0.00 0.00 -0.47 0.64 0.00 0.00 176.34 176.51 1a5n s TYR 40 N -1.04 3.61 -0.43 4.41 6.14 -1.08 -4.92 117.35 124.04 1a5n s TYR 40 Ca 0.32 1.59 -0.27 0.00 0.64 0.00 0.00 57.07 59.34 1a5n s TYR 40 Cb 0.17 -3.24 -0.05 0.00 0.42 0.00 0.00 41.96 39.26 1a5n s TYR 40 CO 0.21 -0.51 2.19 -1.58 0.64 0.00 0.00 175.55 176.51 1a5n s HIS 41 N 0.30 1.29 0.27 4.97 5.65 -1.26 -4.44 115.29 122.07 1a5n s HIS 41 Ca 0.51 1.08 0.01 0.00 0.25 0.00 0.00 55.06 56.91 1a5n s HIS 41 Cb -0.27 -3.82 0.62 0.00 -1.18 0.00 0.00 32.58 27.93 1a5n s HIS 41 CO 0.31 -2.91 1.73 0.35 -0.65 0.00 0.00 174.74 173.57 1a5n h PHE 42 N 16.91 0.70 0.00 3.88 3.57 -1.64 -0.81 116.94 139.54 1a5n h PHE 42 Ca -0.30 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.24 1a5n h PHE 42 Cb 1.23 -0.17 0.00 0.00 2.79 0.00 0.00 35.95 39.80 1a5n h PHE 42 CO 0.97 0.07 0.03 0.00 -2.23 0.00 0.00 178.31 177.15 1a5n n ALA 43 N -2.46 0.96 -1.35 2.41 0.00 -1.24 -1.76 120.51 117.06 1a5n n ALA 43 Ca 0.19 0.06 0.07 0.00 0.00 0.00 0.00 53.44 53.76 1a5n n ALA 43 Cb 0.54 -1.04 0.18 0.00 0.00 0.00 0.00 19.45 19.13 1a5n n ALA 43 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1a5n n GLU 44 N -1.70 1.53 -1.30 0.00 1.02 -0.31 -4.99 120.64 114.89 1a5n n GLU 44 Ca -0.00 -2.99 -0.28 0.00 -0.02 0.00 0.00 57.16 53.87 1a5n n GLU 44 Cb 0.04 -1.59 0.22 0.00 -0.02 0.00 0.00 31.44 30.09 1a5n n GLU 44 CO 0.00 0.00 0.00 1.33 1.18 0.00 0.00 177.13 179.64 1a5n n VAL 45 N -1.23 0.00 -1.62 2.62 0.24 -0.72 -4.49 118.33 113.13 1a5n n VAL 45 Ca 0.19 -0.64 -0.51 0.00 -2.04 0.00 0.00 64.34 61.34 1a5n n VAL 45 Cb 0.70 -1.35 -0.06 0.00 -1.47 0.00 0.00 33.84 31.66 1a5n n VAL 45 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 1a5n n ASN 46 N -4.39 2.04 0.19 -1.34 2.85 -1.26 -4.83 115.26 108.52 1a5n n ASN 46 Ca 0.15 1.10 0.10 0.00 -0.11 0.00 0.00 54.58 55.82 1a5n n ASN 46 Cb 0.55 -1.23 0.55 0.00 1.24 0.00 0.00 39.78 40.89 1a5n n ASN 46 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1a5n h PRO 47 N 5.23 0.00 0.00 1.20 0.11 -1.99 -1.64 132.00 134.91 1a5n h PRO 47 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 1a5n h PRO 47 Cb 1.32 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.43 1a5n h PRO 47 CO 0.82 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.61 1a5n h ALA 48 N 1.62 1.00 -2.23 -0.75 0.00 -1.95 -3.43 119.26 113.52 1a5n h ALA 48 Ca 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 54.91 54.32 1a5n h ALA 48 Cb 0.29 0.00 -0.09 0.00 0.00 0.00 0.00 17.79 17.99 1a5n h ALA 48 CO 0.00 0.00 0.50 -0.51 0.00 0.00 0.00 179.25 179.24 1a5n s LEU 49 N -4.71 4.07 -0.21 0.00 1.43 -0.62 -0.31 118.68 118.34 1a5n s LEU 49 Ca 0.09 0.93 -0.14 0.00 -1.03 0.00 0.00 54.13 53.98 1a5n s LEU 49 Cb 0.11 -3.20 -0.04 0.00 0.03 0.00 0.00 46.19 43.08 1a5n s LEU 49 CO 0.56 -0.59 0.31 -0.75 0.23 0.00 0.00 176.35 176.11 1a5n s LYS 50 N 2.98 4.15 0.05 1.70 2.20 0.83 -4.91 119.74 126.74 1a5n s LYS 50 Ca 0.35 0.05 -0.28 0.00 -0.36 0.00 0.00 55.97 55.73 1a5n s LYS 50 Cb -0.15 -3.52 0.10 0.00 -1.51 0.00 0.00 37.83 32.75 1a5n s LYS 50 CO 0.10 0.03 1.18 -0.59 -0.36 0.00 0.00 175.35 175.70 1a5n s PHE 51 N 1.13 -0.05 -0.87 4.03 -0.71 -1.26 -1.94 117.98 118.31 1a5n s PHE 51 Ca 0.15 -0.14 -0.25 0.00 -1.04 0.00 0.00 56.93 55.66 1a5n s PHE 51 Cb -0.14 0.59 -0.01 0.00 -1.21 0.00 0.00 43.02 42.24 1a5n s PHE 51 CO 0.06 -0.49 1.75 0.34 -1.34 0.00 0.00 175.22 175.55 1a5n s ASP 52 N -3.08 5.60 0.40 1.98 -1.08 -1.26 -4.81 116.67 114.41 1a5n s ASP 52 Ca 0.16 -0.70 0.07 0.00 -0.52 0.00 0.00 52.55 51.55 1a5n s ASP 52 Cb 0.02 -2.56 0.83 0.00 -1.46 0.00 0.00 42.92 39.75 1a5n s ASP 52 CO -0.01 -2.29 2.04 0.03 0.52 0.00 0.00 175.17 175.45 1a5n h ARG 53 N 11.37 0.54 -0.78 4.34 2.47 -1.97 -2.62 114.38 127.73 1a5n h ARG 53 Ca 0.04 -0.04 0.02 0.00 -1.26 0.00 0.00 59.98 58.74 1a5n h ARG 53 Cb 1.03 -0.12 -0.04 0.00 -1.65 0.00 0.00 29.97 29.19 1a5n h ARG 53 CO 1.27 0.38 0.52 0.37 0.56 0.00 0.00 179.97 183.07 1a5n h GLN 54 N 0.56 0.99 -0.10 0.04 4.15 -1.96 -2.58 115.11 116.21 1a5n h GLN 54 Ca 0.15 -0.06 -0.19 0.00 0.77 0.00 0.00 58.65 59.32 1a5n h GLN 54 Cb -0.02 -0.22 -0.00 0.00 0.21 0.00 0.00 27.48 27.44 1a5n h GLN 54 CO -0.03 0.65 -0.72 0.37 -1.93 0.00 0.00 178.83 177.17 1a5n h GLN 55 N 1.02 0.50 0.00 1.69 5.75 -1.88 -3.17 115.11 119.02 1a5n h GLN 55 Ca 0.30 -0.40 0.00 0.00 -0.15 0.00 0.00 58.65 58.40 1a5n h GLN 55 Cb -0.05 0.08 0.00 0.00 1.07 0.00 0.00 27.48 28.58 1a5n h GLN 55 CO -0.07 1.03 0.00 0.00 -2.65 0.00 0.00 178.83 177.13 1a5n n ALA 56 N -2.53 2.49 -1.86 3.38 0.00 -0.98 -4.86 120.51 116.15 1a5n n ALA 56 Ca -0.05 -0.05 -0.42 0.00 0.00 0.00 0.00 53.44 52.92 1a5n n ALA 56 Cb 0.71 -1.13 -0.03 0.00 0.00 0.00 0.00 19.45 19.00 1a5n n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1a5n s ALA 57 N -2.00 3.40 0.00 0.00 0.00 -1.16 -1.68 121.76 120.33 1a5n s ALA 57 Ca 0.12 0.95 0.00 0.00 0.00 0.00 0.00 51.96 53.03 1a5n s ALA 57 Cb 0.05 -3.85 0.00 0.00 0.00 0.00 0.00 23.12 19.32 1a5n s ALA 57 CO 0.09 -1.78 0.00 0.41 0.00 0.00 0.00 175.76 174.48 1a5n n GLY 58 N 4.62 0.54 3.69 0.00 0.00 -1.26 -5.00 105.19 107.78 1a5n n GLY 58 Ca 0.20 -0.14 -0.23 0.00 0.00 0.00 0.00 46.02 45.86 1a5n n GLY 58 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1a5n s TYR 59 N -2.00 2.72 0.18 1.61 1.51 -0.67 -0.56 117.35 120.13 1a5n s TYR 59 Ca 0.00 -0.30 -0.03 0.00 -1.01 0.00 0.00 57.07 55.73 1a5n s TYR 59 Cb 0.00 -1.42 -0.03 0.00 -0.11 0.00 0.00 41.96 40.39 1a5n s TYR 59 CO 0.00 0.48 0.16 -0.98 -1.11 0.00 0.00 175.55 174.10 1a5n s ARG 60 N -3.76 1.15 0.22 -0.62 1.70 -0.09 -1.94 118.95 115.60 1a5n s ARG 60 Ca 0.34 -1.48 -0.31 0.00 -0.47 0.00 0.00 55.73 53.82 1a5n s ARG 60 Cb -0.04 0.29 -0.10 0.00 -0.57 0.00 0.00 34.95 34.53 1a5n s ARG 60 CO 0.21 -0.38 1.49 -0.51 -1.08 0.00 0.00 175.30 175.04 1a5n s LEU 61 N -3.09 4.38 -1.40 -1.89 1.43 -1.17 -0.38 118.68 116.56 1a5n s LEU 61 Ca 0.30 2.65 -0.10 0.00 -1.03 0.00 0.00 54.13 55.96 1a5n s LEU 61 Cb 0.06 -3.61 0.08 0.00 0.03 0.00 0.00 46.19 42.74 1a5n s LEU 61 CO 0.07 -0.76 2.28 -3.20 0.23 0.00 0.00 176.35 174.97 1a5n n ASN 62 N 2.98 6.03 -4.30 2.29 2.85 -0.30 -4.69 115.26 120.12 1a5n n ASN 62 Ca 0.10 -2.95 -0.16 0.00 -0.11 0.00 0.00 54.58 51.46 1a5n n ASN 62 Cb 0.39 -1.52 -0.10 0.00 1.24 0.00 0.00 39.78 39.80 1a5n n ASN 62 CO 0.00 0.00 0.00 0.27 -2.11 0.00 0.00 177.26 175.42 1a5n s ILE 63 N 1.15 1.22 0.36 -1.44 -4.36 -1.26 -4.94 121.20 111.93 1a5n s ILE 63 Ca 0.50 -2.07 -0.28 0.00 -0.26 0.00 0.00 60.65 58.54 1a5n s ILE 63 Cb 0.14 -2.06 -0.12 0.00 1.25 0.00 0.00 42.46 41.67 1a5n s ILE 63 CO -0.05 -0.57 1.38 -0.81 0.24 0.00 0.00 174.94 175.12 1a5n n PRO 64 N -0.31 2.37 -1.60 0.37 -0.04 -1.26 -4.85 135.00 129.67 1a5n n PRO 64 Ca -0.08 0.83 -0.50 0.00 -0.04 0.00 0.00 63.50 63.71 1a5n n PRO 64 Cb 0.62 -2.48 -0.05 0.00 -0.04 0.00 0.00 33.50 31.55 1a5n n PRO 64 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1a5n n ALA 65 N 0.38 -0.49 0.00 0.55 0.00 -1.26 -1.97 120.51 117.72 1a5n n ALA 65 Ca 0.03 0.49 0.00 0.00 0.00 0.00 0.00 53.44 53.96 1a5n n ALA 65 Cb 0.37 -2.12 0.00 0.00 0.00 0.00 0.00 19.45 17.71 1a5n n ALA 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a5n n GLY 66 N 2.53 3.21 3.95 0.00 0.00 -1.26 -5.06 105.19 108.56 1a5n n GLY 66 Ca 0.17 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.90 1a5n n GLY 66 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1a5n s THR 67 N -2.58 2.00 0.20 2.61 -4.23 -0.83 -4.81 115.64 108.00 1a5n s THR 67 Ca 0.00 -0.06 -0.10 0.00 -1.18 0.00 0.00 61.69 60.35 1a5n s THR 67 Cb 0.00 -2.94 -0.01 0.00 1.34 0.00 0.00 72.50 70.89 1a5n s THR 67 CO 0.00 0.00 0.36 0.00 -0.54 0.00 0.00 174.62 174.44 1a5n s ALA 68 N -3.89 -0.06 -0.10 3.99 0.00 -1.26 -2.06 121.76 118.37 1a5n s ALA 68 Ca 0.76 -0.90 0.02 0.00 0.00 0.00 0.00 51.96 51.84 1a5n s ALA 68 Cb -0.02 0.99 0.01 0.00 0.00 0.00 0.00 23.12 24.10 1a5n s ALA 68 CO 0.53 -0.73 -0.16 0.08 0.00 0.00 0.00 175.76 175.48 1a5n s VAL 69 N -4.00 1.56 -0.01 0.00 1.01 -0.72 -4.96 120.40 113.29 1a5n s VAL 69 Ca 0.20 -0.69 -0.02 0.00 0.00 0.00 0.00 61.98 61.47 1a5n s VAL 69 Cb 0.02 -1.41 -0.04 0.00 0.00 0.00 0.00 36.38 34.95 1a5n s VAL 69 CO 0.04 0.45 0.16 -0.60 0.00 0.00 0.00 175.10 175.15 1a5n s ARG 70 N 0.85 3.35 -0.24 2.72 3.52 -1.26 -0.76 118.95 127.13 1a5n s ARG 70 Ca -0.09 -0.36 -0.01 0.00 -0.13 0.00 0.00 55.73 55.14 1a5n s ARG 70 Cb -0.15 -3.04 0.07 0.00 -1.56 0.00 0.00 34.95 30.26 1a5n s ARG 70 CO 0.00 0.67 0.02 -0.06 -0.81 0.00 0.00 175.30 175.12 1a5n s PHE 71 N -1.30 1.81 0.73 5.12 0.40 0.12 -4.98 117.98 119.88 1a5n s PHE 71 Ca 0.27 -1.48 -0.11 0.00 -0.60 0.00 0.00 56.93 55.00 1a5n s PHE 71 Cb -0.12 -1.47 0.03 0.00 0.51 0.00 0.00 43.02 41.97 1a5n s PHE 71 CO 0.18 -0.75 1.07 -1.21 0.70 0.00 0.00 175.22 175.22 1a5n s GLU 72 N 1.59 2.63 0.14 0.44 0.41 -1.26 -1.67 118.70 120.97 1a5n s GLU 72 Ca 0.00 1.05 -0.34 0.00 -0.41 0.00 0.00 54.97 55.27 1a5n s GLU 72 Cb -0.18 -1.95 -0.14 0.00 -1.78 0.00 0.00 34.13 30.08 1a5n s GLU 72 CO -0.11 -1.35 1.54 -2.30 -0.49 0.00 0.00 175.26 172.55 1a5n n PRO 73 N -3.31 1.96 -0.17 0.39 -0.02 -1.26 -1.20 135.00 131.39 1a5n n PRO 73 Ca 0.08 0.71 0.00 0.00 -2.02 0.00 0.00 63.50 62.27 1a5n n PRO 73 Cb 0.53 -2.46 0.00 0.00 -0.02 0.00 0.00 33.50 31.56 1a5n n PRO 73 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1a5n n GLY 74 N 3.28 2.09 3.77 -1.23 0.00 -0.40 -5.01 105.19 107.68 1a5n n GLY 74 Ca 0.17 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.79 1a5n n GLY 74 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1a5n s GLN 75 N -0.20 4.16 -0.05 1.61 0.74 -0.34 -4.66 119.66 120.91 1a5n s GLN 75 Ca 0.00 2.25 0.02 0.00 0.05 0.00 0.00 55.36 57.67 1a5n s GLN 75 Cb 0.00 -2.93 0.02 0.00 1.10 0.00 0.00 33.01 31.20 1a5n s GLN 75 CO 0.00 -0.37 -0.08 0.21 -0.55 0.00 0.00 175.29 174.51 1a5n s LYS 76 N -2.02 1.18 0.04 1.67 2.20 -1.26 -0.13 119.74 121.42 1a5n s LYS 76 Ca 0.53 -0.23 -0.28 0.00 -0.36 0.00 0.00 55.97 55.63 1a5n s LYS 76 Cb -0.40 -1.07 0.07 0.00 -1.51 0.00 0.00 37.83 34.92 1a5n s LYS 76 CO 0.53 -0.04 0.65 -0.98 -0.36 0.00 0.00 175.35 175.15 1a5n s ARG 77 N 0.82 1.15 -0.17 4.03 1.70 0.41 -4.97 118.95 121.92 1a5n s ARG 77 Ca -0.12 -0.04 -0.14 0.00 -0.47 0.00 0.00 55.73 54.95 1a5n s ARG 77 Cb -0.15 0.54 -0.05 0.00 -0.57 0.00 0.00 34.95 34.72 1a5n s ARG 77 CO 0.01 -0.43 0.29 -2.00 -1.08 0.00 0.00 175.30 172.10 1a5n s GLU 78 N -2.26 4.23 0.29 3.89 2.12 -1.26 -0.02 118.70 125.69 1a5n s GLU 78 Ca -0.06 0.07 0.11 0.00 0.36 0.00 0.00 54.97 55.45 1a5n s GLU 78 Cb -0.00 -3.45 -0.05 0.00 0.26 0.00 0.00 34.13 30.88 1a5n s GLU 78 CO 0.00 0.19 -0.17 0.14 -0.54 0.00 0.00 175.26 174.88 1a5n s VAL 79 N 0.63 2.38 -0.11 3.70 -7.23 0.19 -4.93 120.40 115.03 1a5n s VAL 79 Ca 0.16 -2.35 -0.01 0.00 -1.81 0.00 0.00 61.98 57.97 1a5n s VAL 79 Cb -0.13 -2.37 -0.03 0.00 0.56 0.00 0.00 36.38 34.41 1a5n s VAL 79 CO 0.04 -0.36 -0.07 -0.70 -0.31 0.00 0.00 175.10 173.70 1a5n s GLU 80 N -3.54 3.16 0.17 4.82 2.12 -1.26 -0.82 118.70 123.35 1a5n s GLU 80 Ca 0.30 -0.56 0.08 0.00 0.36 0.00 0.00 54.97 55.15 1a5n s GLU 80 Cb -0.03 -2.70 -0.04 0.00 0.26 0.00 0.00 34.13 31.62 1a5n s GLU 80 CO 0.15 0.45 -0.03 -0.51 -0.54 0.00 0.00 175.26 174.78 1a5n s LEU 81 N -0.23 3.20 0.01 2.70 1.02 0.14 -1.15 118.68 124.37 1a5n s LEU 81 Ca 0.03 -0.45 0.03 0.00 0.02 0.00 0.00 54.13 53.77 1a5n s LEU 81 Cb -0.13 -1.87 -0.01 0.00 0.02 0.00 0.00 46.19 44.20 1a5n s LEU 81 CO 0.03 0.10 -0.11 0.54 0.02 0.00 0.00 176.35 176.92 1a5n s VAL 82 N -1.70 0.85 0.31 -1.59 0.11 0.49 -1.54 120.40 117.33 1a5n s VAL 82 Ca 0.26 -0.67 -0.28 0.00 -2.93 0.00 0.00 61.98 58.36 1a5n s VAL 82 Cb -0.09 -0.75 -0.09 0.00 -1.53 0.00 0.00 36.38 33.91 1a5n s VAL 82 CO 0.17 0.08 1.07 0.00 -3.33 0.00 0.00 175.10 173.10 1a5n s ALA 83 N -0.55 3.31 0.58 1.54 0.00 -0.48 -0.91 121.76 125.25 1a5n s ALA 83 Ca 0.02 0.82 -0.20 0.00 0.00 0.00 0.00 51.96 52.59 1a5n s ALA 83 Cb -0.06 -3.30 -0.04 0.00 0.00 0.00 0.00 23.12 19.73 1a5n s ALA 83 CO 0.00 -0.14 1.29 -0.06 0.00 0.00 0.00 175.76 176.85 1a5n s PHE 84 N -1.31 2.29 0.00 0.00 0.08 0.27 -4.90 117.98 114.41 1a5n s PHE 84 Ca 0.48 1.45 0.00 0.00 0.12 0.00 0.00 56.93 58.98 1a5n s PHE 84 Cb -0.28 -3.67 0.00 0.00 -0.57 0.00 0.00 43.02 38.50 1a5n s PHE 84 CO 0.36 -2.66 0.00 0.00 -0.10 0.00 0.00 175.22 172.83 1a5n n ALA 85 N -1.37 0.00 -0.95 5.36 0.00 -1.26 -4.77 120.51 117.52 1a5n n ALA 85 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1a5n n ALA 85 Cb 0.47 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.92 1a5n n ALA 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a5n n GLY 86 N 5.00 3.70 0.23 0.00 0.00 -1.26 -0.75 105.19 112.11 1a5n n GLY 86 Ca 0.00 -0.06 0.13 0.00 0.00 0.00 0.00 46.02 46.09 1a5n n GLY 86 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1a5n n HIS 87 N 13.90 0.00 -3.75 1.61 8.25 -1.26 -4.94 115.22 129.03 1a5n n HIS 87 Ca 0.00 0.00 -0.23 0.00 -0.26 0.00 0.00 57.72 57.23 1a5n n HIS 87 Cb 0.00 -0.13 0.03 0.00 1.12 0.00 0.00 29.99 31.01 1a5n n HIS 87 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1a5n n ARG 88 N -0.71 -5.06 -4.23 -0.41 1.74 0.07 -4.74 116.66 103.32 1a5n n ARG 88 Ca 0.11 0.61 -0.33 0.00 -0.77 0.00 0.00 57.85 57.48 1a5n n ARG 88 Cb 0.35 -5.24 -0.16 0.00 -1.02 0.00 0.00 32.46 26.39 1a5n n ARG 88 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1a5n s ALA 89 N -3.59 2.29 -0.26 7.54 0.00 -1.26 -0.02 121.76 126.46 1a5n s ALA 89 Ca 0.15 -1.18 -0.10 0.00 0.00 0.00 0.00 51.96 50.83 1a5n s ALA 89 Cb -0.07 -1.13 -0.05 0.00 0.00 0.00 0.00 23.12 21.86 1a5n s ALA 89 CO 0.82 -0.28 0.16 0.08 0.00 0.00 0.00 175.76 176.54 1a5n s VAL 90 N 1.19 5.23 -0.07 0.00 1.01 0.77 -4.90 120.40 123.64 1a5n s VAL 90 Ca 0.02 0.14 0.02 0.00 0.00 0.00 0.00 61.98 62.16 1a5n s VAL 90 Cb -0.14 -3.46 0.02 0.00 0.00 0.00 0.00 36.38 32.80 1a5n s VAL 90 CO -0.11 0.31 -0.10 -0.36 0.00 0.00 0.00 175.10 174.84 1a5n s PHE 91 N 1.39 1.30 0.00 5.22 0.08 -1.26 -0.71 117.98 123.99 1a5n s PHE 91 Ca 0.07 -0.49 0.00 0.00 0.12 0.00 0.00 56.93 56.63 1a5n s PHE 91 Cb -0.15 -1.00 0.00 0.00 -0.57 0.00 0.00 43.02 41.30 1a5n s PHE 91 CO 0.07 -0.29 0.00 0.41 -0.10 0.00 0.00 175.22 175.31 1a5n n GLY 92 N 4.04 0.35 7.00 4.36 0.00 -1.26 -5.01 105.19 114.67 1a5n n GLY 92 Ca -0.22 -1.81 0.00 0.00 0.00 0.00 0.00 46.02 44.00 1a5n n GLY 92 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1a5n n PHE 93 N 0.00 0.00 0.59 1.61 3.72 -1.26 -0.93 117.46 121.19 1a5n n PHE 93 Ca 0.00 0.00 0.12 0.00 -0.05 0.00 0.00 57.45 57.52 1a5n n PHE 93 Cb 0.00 0.00 0.23 0.00 -0.94 0.00 0.00 39.48 38.77 1a5n n PHE 93 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1a5n n ARG 94 N 13.12 2.34 -2.35 -1.08 1.74 -1.26 -4.96 116.66 124.21 1a5n n ARG 94 Ca 0.00 -2.01 -0.10 0.00 -0.77 0.00 0.00 57.85 54.97 1a5n n ARG 94 Cb 0.00 -1.49 0.00 0.00 -1.02 0.00 0.00 32.46 29.96 1a5n n ARG 94 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1a5n n GLY 95 N 1.42 0.00 0.15 -0.13 0.00 -0.10 -4.95 105.19 101.58 1a5n n GLY 95 Ca 0.18 -0.42 0.12 0.00 0.00 0.00 0.00 46.02 45.90 1a5n n GLY 95 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1a5n h GLU 96 N -0.25 0.00 0.00 1.61 5.08 -1.93 -3.42 114.58 115.67 1a5n h GLU 96 Ca -0.25 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.11 1a5n h GLU 96 Cb 1.18 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.43 1a5n h GLU 96 CO 0.28 0.00 -0.15 1.55 -1.00 0.00 0.00 179.01 179.69 1a5n n VAL 97 N -2.82 1.22 -3.74 3.13 3.14 -1.26 -5.05 118.33 112.94 1a5n n VAL 97 Ca 0.02 0.35 -0.25 0.00 -2.96 0.00 0.00 64.34 61.49 1a5n n VAL 97 Cb 0.54 -1.68 0.02 0.00 -1.06 0.00 0.00 33.84 31.66 1a5n n VAL 97 CO 0.00 0.00 0.00 0.23 -6.46 0.00 0.00 176.83 170.60 1a5n n MET 98 N -3.60 -3.09 -3.68 1.45 2.81 -0.76 -4.88 117.12 105.36 1a5n n MET 98 Ca -0.02 0.52 0.00 0.00 -1.81 0.00 0.00 57.70 56.38 1a5n n MET 98 Cb 0.08 -4.67 0.00 0.00 -0.71 0.00 0.00 33.22 27.92 1a5n n MET 98 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1a5n n GLY 99 N -1.71 -1.33 3.76 3.03 0.00 0.11 -4.95 105.19 104.10 1a5n n GLY 99 Ca -0.22 -1.09 -0.35 0.00 0.00 0.00 0.00 46.02 44.35 1a5n n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1a5n s PRO 100 N -1.36 3.13 0.00 1.61 0.04 -1.26 -0.17 135.00 136.98 1a5n s PRO 100 Ca 0.00 1.72 0.00 0.00 0.04 0.00 0.00 61.00 62.76 1a5n s PRO 100 Cb 0.00 -1.96 0.00 0.00 0.04 0.00 0.00 34.50 32.58 1a5n s PRO 100 CO 0.00 -1.06 0.00 -0.11 0.04 0.00 0.00 177.00 175.87