#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a5k s ILE 2 N 0.00 0.82 0.11 1.12 1.01 -1.26 -5.11 121.20 117.89 1a5k s ILE 2 Ca 0.00 -0.43 -0.36 0.00 0.00 0.00 0.00 60.65 59.86 1a5k s ILE 2 Cb 0.00 -1.06 -0.16 0.00 0.01 0.00 0.00 42.46 41.26 1a5k s ILE 2 CO 0.00 0.10 1.44 -2.65 0.00 0.00 0.00 174.94 173.83 1a5k n PRO 3 N 4.97 1.53 -1.35 2.79 -0.02 -1.26 -1.89 135.00 139.77 1a5k n PRO 3 Ca -0.10 0.55 -0.12 0.00 -2.02 0.00 0.00 63.50 61.81 1a5k n PRO 3 Cb 0.48 -2.24 -0.05 0.00 -0.02 0.00 0.00 33.50 31.67 1a5k n PRO 3 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1a5k n GLY 4 N 2.88 1.22 3.75 -1.23 0.00 -1.26 -4.97 105.19 105.59 1a5k n GLY 4 Ca 0.18 -0.17 -0.37 0.00 0.00 0.00 0.00 46.02 45.66 1a5k n GLY 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1a5k s GLU 5 N -2.89 3.05 0.32 1.61 -1.05 -0.79 -5.02 118.70 113.92 1a5k s GLU 5 Ca 0.00 1.96 -0.00 0.00 -0.15 0.00 0.00 54.97 56.78 1a5k s GLU 5 Cb 0.00 -2.06 -0.04 0.00 -0.44 0.00 0.00 34.13 31.60 1a5k s GLU 5 CO 0.00 -1.18 0.53 0.71 0.95 0.00 0.00 175.26 176.27 1a5k s TYR 6 N -1.48 3.50 -0.45 4.83 2.02 -1.26 -5.05 117.35 119.46 1a5k s TYR 6 Ca 0.75 0.37 0.05 0.00 -0.37 0.00 0.00 57.07 57.87 1a5k s TYR 6 Cb -0.34 -1.90 0.19 0.00 -0.40 0.00 0.00 41.96 39.51 1a5k s TYR 6 CO 0.38 0.16 0.40 1.58 -1.57 0.00 0.00 175.55 176.50 1a5k n HIS 7 N -1.57 -0.24 -2.43 2.71 -0.00 -1.26 -5.10 115.22 107.33 1a5k n HIS 7 Ca -0.05 -3.49 -0.42 0.00 -0.00 0.00 0.00 57.72 53.77 1a5k n HIS 7 Cb 0.56 0.03 -0.03 0.00 -0.00 0.00 0.00 29.99 30.55 1a5k n HIS 7 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 1a5k s VAL 8 N -0.41 4.10 0.26 3.57 1.01 -1.26 -5.02 120.40 122.66 1a5k s VAL 8 Ca 0.33 1.49 -0.30 0.00 0.00 0.00 0.00 61.98 63.50 1a5k s VAL 8 Cb 0.06 -3.96 -0.09 0.00 0.00 0.00 0.00 36.38 32.39 1a5k s VAL 8 CO -0.17 0.09 1.04 -1.59 0.00 0.00 0.00 175.10 174.46 1a5k s LYS 9 N 1.37 4.73 0.65 2.72 -2.85 -1.26 -5.01 119.74 120.09 1a5k s LYS 9 Ca 0.58 1.67 -0.17 0.00 -1.00 0.00 0.00 55.97 57.05 1a5k s LYS 9 Cb -0.28 -3.23 -0.01 0.00 -2.06 0.00 0.00 37.83 32.25 1a5k s LYS 9 CO 0.27 0.33 1.24 -1.25 0.10 0.00 0.00 175.35 176.04 1a5k s PRO 10 N -1.29 2.60 0.00 1.78 0.04 -1.26 -4.94 135.00 131.93 1a5k s PRO 10 Ca 0.43 1.89 0.00 0.00 0.04 0.00 0.00 61.00 63.36 1a5k s PRO 10 Cb -0.29 -1.87 0.00 0.00 0.04 0.00 0.00 34.50 32.37 1a5k s PRO 10 CO 0.37 -1.52 0.00 0.41 0.04 0.00 0.00 177.00 176.31 1a5k n GLY 11 N 0.60 0.89 3.17 0.56 0.00 -1.26 -5.13 105.19 104.02 1a5k n GLY 11 Ca 0.14 -1.85 -0.11 0.00 0.00 0.00 0.00 46.02 44.21 1a5k n GLY 11 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1a5k s GLN 12 N -2.00 0.89 -0.13 1.61 -0.21 -1.26 -5.15 119.66 113.42 1a5k s GLN 12 Ca 0.00 -1.40 0.01 0.00 0.02 0.00 0.00 55.36 53.99 1a5k s GLN 12 Cb 0.00 -0.05 -0.01 0.00 1.00 0.00 0.00 33.01 33.95 1a5k s GLN 12 CO 0.00 -0.12 -0.16 0.42 -2.12 0.00 0.00 175.29 173.31 1a5k s ILE 13 N -3.78 2.78 -0.21 1.08 -1.09 -1.26 -5.09 121.20 113.63 1a5k s ILE 13 Ca 0.17 -0.76 -0.19 0.00 -2.23 0.00 0.00 60.65 57.65 1a5k s ILE 13 Cb 0.06 -2.15 -0.03 0.00 -1.58 0.00 0.00 42.46 38.77 1a5k s ILE 13 CO -0.02 0.53 0.54 0.00 -1.23 0.00 0.00 174.94 174.77 1a5k s ALA 14 N 0.41 3.55 0.10 9.38 0.00 -1.26 -5.06 121.76 128.88 1a5k s ALA 14 Ca -0.12 -0.40 -0.02 0.00 0.00 0.00 0.00 51.96 51.43 1a5k s ALA 14 Cb -0.16 -2.86 -0.05 0.00 0.00 0.00 0.00 23.12 20.05 1a5k s ALA 14 CO 0.06 -0.50 0.29 -0.51 0.00 0.00 0.00 175.76 175.10 1a5k s LEU 15 N 1.77 4.31 -1.51 0.00 1.43 -1.26 -4.59 118.68 118.84 1a5k s LEU 15 Ca 0.25 0.41 -0.01 0.00 -1.03 0.00 0.00 54.13 53.74 1a5k s LEU 15 Cb -0.16 -3.12 0.01 0.00 0.03 0.00 0.00 46.19 42.96 1a5k s LEU 15 CO 0.10 0.11 0.17 0.59 0.23 0.00 0.00 176.35 177.55 1a5k n ASN 16 N 0.13 0.37 -4.77 2.29 5.03 -1.26 -4.90 115.26 112.15 1a5k n ASN 16 Ca -0.04 -1.18 -0.38 0.00 0.87 0.00 0.00 54.58 53.85 1a5k n ASN 16 Cb 0.52 -2.11 -0.03 0.00 -1.02 0.00 0.00 39.78 37.13 1a5k n ASN 16 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1a5k s THR 17 N -4.19 3.46 -0.22 3.41 -4.23 -1.26 -3.76 115.64 108.85 1a5k s THR 17 Ca 0.04 1.26 0.00 0.00 -1.18 0.00 0.00 61.69 61.81 1a5k s THR 17 Cb -0.02 -3.72 0.00 0.00 1.34 0.00 0.00 72.50 70.10 1a5k s THR 17 CO 0.96 0.15 0.00 0.61 -0.54 0.00 0.00 174.62 175.80 1a5k n GLY 18 N 0.70 0.46 3.22 3.99 0.00 -1.26 -5.05 105.19 107.26 1a5k n GLY 18 Ca 0.03 -0.92 -0.24 0.00 0.00 0.00 0.00 46.02 44.89 1a5k n GLY 18 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1a5k s ARG 19 N -2.82 1.24 0.35 1.61 0.52 -1.25 -5.11 118.95 113.48 1a5k s ARG 19 Ca 0.00 -0.90 -0.29 0.00 -0.52 0.00 0.00 55.73 54.02 1a5k s ARG 19 Cb 0.00 -1.34 -0.12 0.00 0.52 0.00 0.00 34.95 34.02 1a5k s ARG 19 CO 0.00 0.34 1.46 0.00 0.02 0.00 0.00 175.30 177.12 1a5k n ALA 20 N 1.81 2.13 -2.24 2.13 0.00 -1.26 -4.85 120.51 118.23 1a5k n ALA 20 Ca -0.18 0.35 -0.13 0.00 0.00 0.00 0.00 53.44 53.49 1a5k n ALA 20 Cb 0.54 -2.39 -0.10 0.00 0.00 0.00 0.00 19.45 17.50 1a5k n ALA 20 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1a5k s THR 21 N -0.85 0.56 -0.14 0.00 -4.23 -1.26 -1.18 115.64 108.54 1a5k s THR 21 Ca 0.56 -1.97 -0.29 0.00 -1.18 0.00 0.00 61.69 58.81 1a5k s THR 21 Cb -0.51 -2.19 0.07 0.00 1.34 0.00 0.00 72.50 71.22 1a5k s THR 21 CO 0.60 -0.40 0.71 0.00 -0.54 0.00 0.00 174.62 174.99 1a5k s ARG 23 N -0.56 3.39 -0.00 0.00 0.52 -1.26 -0.05 118.95 120.99 1a5k s ARG 23 Ca -0.06 -0.17 0.01 0.00 -0.52 0.00 0.00 55.73 54.99 1a5k s ARG 23 Cb -0.02 -3.14 -0.00 0.00 0.52 0.00 0.00 34.95 32.30 1a5k s ARG 23 CO 0.06 0.77 -0.04 0.08 0.02 0.00 0.00 175.30 176.19 1a5k s VAL 24 N -1.02 0.28 -0.16 3.52 1.01 -0.22 -4.98 120.40 118.83 1a5k s VAL 24 Ca 0.15 -0.20 -0.18 0.00 0.00 0.00 0.00 61.98 61.76 1a5k s VAL 24 Cb -0.12 -0.25 -0.04 0.00 0.00 0.00 0.00 36.38 35.97 1a5k s VAL 24 CO 0.04 0.05 0.47 -0.69 0.00 0.00 0.00 175.10 174.97 1a5k s VAL 25 N -0.16 5.17 -0.01 2.92 1.01 -1.26 -0.63 120.40 127.44 1a5k s VAL 25 Ca 0.01 0.90 0.06 0.00 0.00 0.00 0.00 61.98 62.95 1a5k s VAL 25 Cb -0.02 -3.81 -0.02 0.00 0.00 0.00 0.00 36.38 32.54 1a5k s VAL 25 CO -0.00 0.27 -0.20 -0.69 0.00 0.00 0.00 175.10 174.47 1a5k s VAL 26 N 1.07 1.58 -0.05 2.92 1.01 0.49 -4.60 120.40 122.82 1a5k s VAL 26 Ca 0.24 -0.91 0.02 0.00 0.00 0.00 0.00 61.98 61.33 1a5k s VAL 26 Cb -0.15 -1.33 0.01 0.00 0.00 0.00 0.00 36.38 34.92 1a5k s VAL 26 CO 0.09 0.41 -0.10 -0.70 0.00 0.00 0.00 175.10 174.80 1a5k s GLU 27 N -0.58 1.33 -0.50 2.72 2.12 -0.89 -0.86 118.70 122.03 1a5k s GLU 27 Ca 0.08 -0.32 -0.26 0.00 0.36 0.00 0.00 54.97 54.83 1a5k s GLU 27 Cb -0.08 -1.16 0.03 0.00 0.26 0.00 0.00 34.13 33.18 1a5k s GLU 27 CO -0.00 0.03 1.00 1.21 -0.54 0.00 0.00 175.26 176.95 1a5k s ASN 28 N 0.60 6.47 0.00 -1.70 2.47 0.86 -0.71 114.94 122.94 1a5k s ASN 28 Ca -0.11 0.06 0.25 0.00 0.42 0.00 0.00 52.86 53.48 1a5k s ASN 28 Cb -0.14 -2.48 0.75 0.00 -1.45 0.00 0.00 41.25 37.94 1a5k s ASN 28 CO 0.02 -1.18 1.57 1.41 -3.72 0.00 0.00 177.10 175.20 1a5k n HIS 29 N 7.51 0.10 -2.27 0.43 8.25 0.29 -0.53 115.22 129.01 1a5k n HIS 29 Ca 0.06 -0.05 -0.25 0.00 -0.26 0.00 0.00 57.72 57.22 1a5k n HIS 29 Cb 0.48 0.00 0.07 0.00 1.12 0.00 0.00 29.99 31.67 1a5k n HIS 29 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1a5k s GLY 30 N -1.84 1.72 0.00 -1.41 0.00 -1.25 -4.90 107.32 99.63 1a5k s GLY 30 Ca 0.35 -1.04 0.24 0.00 0.00 0.00 0.00 44.72 44.26 1a5k s GLY 30 CO 0.31 -0.62 1.40 2.09 0.00 0.00 0.00 173.10 176.27 1a5k n ASP 31 N -2.89 2.77 -4.22 1.64 5.75 -1.26 -3.94 116.55 114.40 1a5k n ASP 31 Ca 0.09 -1.89 -0.21 0.00 -0.01 0.00 0.00 54.79 52.76 1a5k n ASP 31 Cb 0.60 -0.07 -0.12 0.00 -1.03 0.00 0.00 41.12 40.50 1a5k n ASP 31 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 1a5k s ARG 32 N -1.86 0.99 0.68 0.11 0.52 -1.26 -4.83 118.95 113.31 1a5k s ARG 32 Ca 0.33 -1.00 -0.16 0.00 -0.52 0.00 0.00 55.73 54.37 1a5k s ARG 32 Cb 0.21 -1.11 0.01 0.00 0.52 0.00 0.00 34.95 34.58 1a5k s ARG 32 CO 0.31 0.26 1.21 -1.25 0.02 0.00 0.00 175.30 175.85 1a5k s PRO 33 N -1.67 2.43 -0.05 3.54 0.04 -1.26 -4.47 135.00 133.55 1a5k s PRO 33 Ca 0.02 1.78 -0.00 0.00 0.04 0.00 0.00 61.00 62.85 1a5k s PRO 33 Cb -0.10 -1.87 0.03 0.00 0.04 0.00 0.00 34.50 32.60 1a5k s PRO 33 CO 0.03 -1.62 -0.01 0.42 0.04 0.00 0.00 177.00 175.86 1a5k s ILE 34 N -1.85 0.35 -0.15 0.56 1.01 -0.59 -5.00 121.20 115.53 1a5k s ILE 34 Ca 0.75 0.04 0.01 0.00 0.00 0.00 0.00 60.65 61.46 1a5k s ILE 34 Cb -0.30 -0.45 0.00 0.00 0.01 0.00 0.00 42.46 41.73 1a5k s ILE 34 CO 0.41 0.21 -0.18 -1.58 0.00 0.00 0.00 174.94 173.81 1a5k s GLN 35 N 1.35 3.16 -0.14 2.79 0.74 -1.26 -0.33 119.66 125.97 1a5k s GLN 35 Ca -0.05 -0.78 -0.03 0.00 0.05 0.00 0.00 55.36 54.55 1a5k s GLN 35 Cb -0.13 -2.55 -0.03 0.00 1.10 0.00 0.00 33.01 31.40 1a5k s GLN 35 CO -0.02 0.03 -0.03 0.08 -0.55 0.00 0.00 175.29 174.80 1a5k s VAL 36 N 0.75 4.00 0.60 1.34 1.01 -0.40 -4.96 120.40 122.75 1a5k s VAL 36 Ca -0.07 -0.33 -0.11 0.00 0.00 0.00 0.00 61.98 61.47 1a5k s VAL 36 Cb -0.16 -2.73 -0.04 0.00 0.00 0.00 0.00 36.38 33.45 1a5k s VAL 36 CO 0.00 0.52 1.00 -0.83 0.00 0.00 0.00 175.10 175.80 1a5k s GLY 37 N 0.02 1.68 0.31 4.51 0.00 -1.26 -1.84 107.32 110.73 1a5k s GLY 37 Ca 0.01 -0.11 0.02 0.00 0.00 0.00 0.00 44.72 44.65 1a5k s GLY 37 CO 0.02 0.16 1.89 1.48 0.00 0.00 0.00 173.10 176.65 1a5k h SER 38 N -0.17 0.86 -0.49 1.64 4.64 -1.77 -2.89 113.55 115.36 1a5k h SER 38 Ca -0.44 0.02 0.00 0.00 -0.47 0.00 0.00 61.79 60.89 1a5k h SER 38 Cb 1.19 -0.16 0.00 0.00 -0.31 0.00 0.00 62.40 63.12 1a5k h SER 38 CO 0.62 0.52 0.00 1.41 -0.87 0.00 0.00 176.83 178.51 1a5k n HIS 39 N -4.52 0.92 -2.65 4.77 8.25 -1.26 -2.90 115.22 117.83 1a5k n HIS 39 Ca 0.15 -0.58 -0.40 0.00 -0.26 0.00 0.00 57.72 56.62 1a5k n HIS 39 Cb 0.27 -0.12 -0.05 0.00 1.12 0.00 0.00 29.99 31.20 1a5k n HIS 39 CO 0.00 0.00 0.00 -0.47 0.64 0.00 0.00 176.34 176.51 1a5k s TYR 40 N -1.50 3.81 -0.58 4.41 6.14 -1.09 -4.93 117.35 123.61 1a5k s TYR 40 Ca 0.39 1.80 -0.26 0.00 0.64 0.00 0.00 57.07 59.64 1a5k s TYR 40 Cb 0.24 -3.11 -0.04 0.00 0.42 0.00 0.00 41.96 39.47 1a5k s TYR 40 CO 0.21 0.02 2.04 -1.58 0.64 0.00 0.00 175.55 176.89 1a5k s HIS 41 N -0.87 1.47 0.30 4.97 5.65 -1.26 -4.45 115.29 121.10 1a5k s HIS 41 Ca 0.44 1.05 0.06 0.00 0.25 0.00 0.00 55.06 56.86 1a5k s HIS 41 Cb -0.28 -3.92 0.78 0.00 -1.18 0.00 0.00 32.58 27.98 1a5k s HIS 41 CO 0.34 -2.36 1.74 0.35 -0.65 0.00 0.00 174.74 174.16 1a5k h PHE 42 N 16.38 0.92 0.00 3.88 3.57 -1.68 0.16 116.94 140.16 1a5k h PHE 42 Ca -0.24 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.29 1a5k h PHE 42 Cb 1.19 -0.26 0.00 0.00 2.79 0.00 0.00 35.95 39.68 1a5k h PHE 42 CO 1.02 0.09 0.04 0.00 -2.23 0.00 0.00 178.31 177.23 1a5k n ALA 43 N -2.37 0.95 -1.13 2.41 0.00 -1.23 -1.66 120.51 117.47 1a5k n ALA 43 Ca 0.24 0.05 0.09 0.00 0.00 0.00 0.00 53.44 53.82 1a5k n ALA 43 Cb 0.65 -1.01 0.16 0.00 0.00 0.00 0.00 19.45 19.25 1a5k n ALA 43 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1a5k n GLU 44 N -1.66 1.49 -1.07 0.00 1.02 0.04 -4.97 120.64 115.50 1a5k n GLU 44 Ca -0.00 -2.71 -0.30 0.00 -0.02 0.00 0.00 57.16 54.13 1a5k n GLU 44 Cb 0.04 -1.56 0.24 0.00 -0.02 0.00 0.00 31.44 30.15 1a5k n GLU 44 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1a5k s VAL 45 N -2.93 1.61 -0.10 2.62 -7.23 -0.67 -4.52 120.40 109.19 1a5k s VAL 45 Ca 0.34 0.00 -0.39 0.00 -1.81 0.00 0.00 61.98 60.12 1a5k s VAL 45 Cb 0.30 -2.48 -0.17 0.00 0.56 0.00 0.00 36.38 34.60 1a5k s VAL 45 CO 0.02 0.00 1.52 -3.20 -0.31 0.00 0.00 175.10 173.13 1a5k n ASN 46 N -4.76 1.87 0.19 4.85 2.85 -1.26 -4.80 115.26 114.20 1a5k n ASN 46 Ca 0.13 1.10 0.09 0.00 -0.11 0.00 0.00 54.58 55.79 1a5k n ASN 46 Cb 0.59 -1.14 0.48 0.00 1.24 0.00 0.00 39.78 40.95 1a5k n ASN 46 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1a5k h PRO 47 N 5.67 0.00 0.00 1.20 0.11 -2.00 -0.53 132.00 136.46 1a5k h PRO 47 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 1a5k h PRO 47 Cb 1.33 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.44 1a5k h PRO 47 CO 0.86 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.65 1a5k h ALA 48 N 1.41 1.00 -2.22 -0.75 0.00 -1.96 -3.41 119.26 113.33 1a5k h ALA 48 Ca 0.00 0.00 -0.61 0.00 0.00 0.00 0.00 54.91 54.30 1a5k h ALA 48 Cb 0.46 0.00 -0.11 0.00 0.00 0.00 0.00 17.79 18.13 1a5k h ALA 48 CO 0.00 0.00 0.33 -0.51 0.00 0.00 0.00 179.25 179.07 1a5k s LEU 49 N -5.03 4.14 -0.21 0.00 1.43 -0.21 -0.54 118.68 118.27 1a5k s LEU 49 Ca 0.06 0.37 -0.16 0.00 -1.03 0.00 0.00 54.13 53.37 1a5k s LEU 49 Cb 0.10 -2.99 -0.04 0.00 0.03 0.00 0.00 46.19 43.29 1a5k s LEU 49 CO 0.52 -0.68 0.42 -0.75 0.23 0.00 0.00 176.35 176.09 1a5k s LYS 50 N 3.00 4.17 0.12 1.70 2.20 0.12 -4.91 119.74 126.13 1a5k s LYS 50 Ca 0.30 0.24 -0.25 0.00 -0.36 0.00 0.00 55.97 55.90 1a5k s LYS 50 Cb -0.14 -3.55 0.08 0.00 -1.51 0.00 0.00 37.83 32.72 1a5k s LYS 50 CO 0.16 -0.08 1.10 -0.59 -0.36 0.00 0.00 175.35 175.58 1a5k s PHE 51 N 1.44 0.02 -0.95 4.03 -0.71 -1.26 -2.10 117.98 118.44 1a5k s PHE 51 Ca 0.20 -0.32 -0.24 0.00 -1.04 0.00 0.00 56.93 55.53 1a5k s PHE 51 Cb -0.15 0.65 0.01 0.00 -1.21 0.00 0.00 43.02 42.32 1a5k s PHE 51 CO 0.08 -0.71 1.66 0.34 -1.34 0.00 0.00 175.22 175.25 1a5k s ASP 52 N -3.37 5.90 0.45 1.98 -1.08 -1.26 -4.80 116.67 114.50 1a5k s ASP 52 Ca 0.21 -1.05 0.12 0.00 -0.52 0.00 0.00 52.55 51.31 1a5k s ASP 52 Cb -0.01 -2.56 1.02 0.00 -1.46 0.00 0.00 42.92 39.90 1a5k s ASP 52 CO 0.03 -2.05 2.05 0.03 0.52 0.00 0.00 175.17 175.75 1a5k h ARG 53 N 10.55 0.17 -0.77 4.34 2.47 -1.97 -2.45 114.38 126.72 1a5k h ARG 53 Ca 0.13 -0.02 -0.03 0.00 -1.26 0.00 0.00 59.98 58.80 1a5k h ARG 53 Cb 1.01 -0.03 -0.04 0.00 -1.65 0.00 0.00 29.97 29.26 1a5k h ARG 53 CO 1.33 0.20 0.37 0.37 0.56 0.00 0.00 179.97 182.79 1a5k h GLN 54 N 0.17 1.10 -0.21 0.04 4.15 -1.95 -2.84 115.11 115.57 1a5k h GLN 54 Ca 0.04 -0.16 -0.17 0.00 0.77 0.00 0.00 58.65 59.14 1a5k h GLN 54 Cb 0.13 -0.20 -0.00 0.00 0.21 0.00 0.00 27.48 27.62 1a5k h GLN 54 CO 0.00 0.85 -0.55 0.37 -1.93 0.00 0.00 178.83 177.57 1a5k h GLN 55 N 1.09 0.64 0.00 1.69 5.75 -1.85 -3.15 115.11 119.27 1a5k h GLN 55 Ca 0.26 -0.40 0.00 0.00 -0.15 0.00 0.00 58.65 58.36 1a5k h GLN 55 Cb 0.11 0.05 0.00 0.00 1.07 0.00 0.00 27.48 28.71 1a5k h GLN 55 CO -0.03 1.02 0.00 0.00 -2.65 0.00 0.00 178.83 177.16 1a5k n ALA 56 N -2.53 2.46 -1.97 3.38 0.00 -1.08 -4.86 120.51 115.91 1a5k n ALA 56 Ca -0.03 -0.01 -0.43 0.00 0.00 0.00 0.00 53.44 52.97 1a5k n ALA 56 Cb 0.61 -1.02 -0.03 0.00 0.00 0.00 0.00 19.45 19.02 1a5k n ALA 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1a5k s ALA 57 N -2.00 3.04 0.00 0.00 0.00 -1.17 -2.11 121.76 119.52 1a5k s ALA 57 Ca 0.02 0.46 0.00 0.00 0.00 0.00 0.00 51.96 52.44 1a5k s ALA 57 Cb 0.01 -3.95 0.00 0.00 0.00 0.00 0.00 23.12 19.17 1a5k s ALA 57 CO 0.01 -2.35 0.00 0.41 0.00 0.00 0.00 175.76 173.84 1a5k n GLY 58 N 5.15 0.61 3.61 0.00 0.00 -1.26 -5.02 105.19 108.28 1a5k n GLY 58 Ca 0.22 -0.53 -0.25 0.00 0.00 0.00 0.00 46.02 45.47 1a5k n GLY 58 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1a5k s TYR 59 N -2.00 2.53 0.24 1.61 1.51 -0.90 -0.72 117.35 119.61 1a5k s TYR 59 Ca 0.00 -0.42 -0.01 0.00 -1.01 0.00 0.00 57.07 55.63 1a5k s TYR 59 Cb 0.00 -1.42 -0.03 0.00 -0.11 0.00 0.00 41.96 40.40 1a5k s TYR 59 CO 0.00 0.51 0.22 -0.98 -1.11 0.00 0.00 175.55 174.20 1a5k s ARG 60 N -3.69 1.38 0.20 -0.62 1.70 -0.30 -2.13 118.95 115.48 1a5k s ARG 60 Ca 0.34 -1.65 -0.30 0.00 -0.47 0.00 0.00 55.73 53.65 1a5k s ARG 60 Cb -0.01 0.32 -0.09 0.00 -0.57 0.00 0.00 34.95 34.61 1a5k s ARG 60 CO 0.19 -0.49 1.29 -0.51 -1.08 0.00 0.00 175.30 174.70 1a5k s LEU 61 N -3.18 4.42 -1.40 -1.89 1.43 -1.14 -0.48 118.68 116.44 1a5k s LEU 61 Ca 0.36 2.38 -0.09 0.00 -1.03 0.00 0.00 54.13 55.76 1a5k s LEU 61 Cb 0.05 -3.61 0.08 0.00 0.03 0.00 0.00 46.19 42.73 1a5k s LEU 61 CO 0.15 -0.51 2.35 -3.20 0.23 0.00 0.00 176.35 175.37 1a5k n ASN 62 N 2.62 6.79 -4.31 2.29 2.85 -0.31 -4.68 115.26 120.51 1a5k n ASN 62 Ca 0.06 -2.97 -0.17 0.00 -0.11 0.00 0.00 54.58 51.40 1a5k n ASN 62 Cb 0.43 -1.48 -0.10 0.00 1.24 0.00 0.00 39.78 39.87 1a5k n ASN 62 CO 0.00 0.00 0.00 0.27 -2.11 0.00 0.00 177.26 175.42 1a5k s ILE 63 N 0.62 1.39 0.32 -1.44 -4.36 -1.26 -4.95 121.20 111.53 1a5k s ILE 63 Ca 0.52 -2.12 -0.29 0.00 -0.26 0.00 0.00 60.65 58.51 1a5k s ILE 63 Cb 0.15 -2.04 -0.12 0.00 1.25 0.00 0.00 42.46 41.70 1a5k s ILE 63 CO -0.06 -0.59 1.39 -0.81 0.24 0.00 0.00 174.94 175.11 1a5k n PRO 64 N -0.33 2.27 -1.62 0.37 -0.04 -1.26 -4.86 135.00 129.53 1a5k n PRO 64 Ca -0.08 0.80 -0.49 0.00 -0.04 0.00 0.00 63.50 63.69 1a5k n PRO 64 Cb 0.61 -2.45 -0.05 0.00 -0.04 0.00 0.00 33.50 31.58 1a5k n PRO 64 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1a5k n ALA 65 N 0.93 0.05 0.00 0.55 0.00 -1.26 -1.88 120.51 118.90 1a5k n ALA 65 Ca 0.06 0.48 0.00 0.00 0.00 0.00 0.00 53.44 53.98 1a5k n ALA 65 Cb 0.36 -2.18 0.00 0.00 0.00 0.00 0.00 19.45 17.62 1a5k n ALA 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a5k n GLY 66 N 2.71 1.16 4.01 0.00 0.00 -1.26 -5.07 105.19 106.74 1a5k n GLY 66 Ca 0.17 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.97 1a5k n GLY 66 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1a5k s THR 67 N -2.29 2.06 0.20 2.61 -4.23 -0.79 -4.92 115.64 108.28 1a5k s THR 67 Ca 0.00 -0.76 -0.12 0.00 -1.18 0.00 0.00 61.69 59.62 1a5k s THR 67 Cb 0.00 -2.30 0.00 0.00 1.34 0.00 0.00 72.50 71.54 1a5k s THR 67 CO 0.00 0.00 0.42 0.00 -0.54 0.00 0.00 174.62 174.50 1a5k s ALA 68 N -2.99 -0.32 -0.15 3.99 0.00 -1.26 -2.19 121.76 118.85 1a5k s ALA 68 Ca 0.66 -0.72 0.02 0.00 0.00 0.00 0.00 51.96 51.91 1a5k s ALA 68 Cb -0.05 0.94 0.01 0.00 0.00 0.00 0.00 23.12 24.03 1a5k s ALA 68 CO 0.43 -0.76 -0.21 0.08 0.00 0.00 0.00 175.76 175.30 1a5k s VAL 69 N -3.96 1.98 0.00 0.00 1.01 -0.77 -4.97 120.40 113.70 1a5k s VAL 69 Ca 0.17 -0.92 -0.06 0.00 0.00 0.00 0.00 61.98 61.18 1a5k s VAL 69 Cb 0.01 -1.77 -0.05 0.00 0.00 0.00 0.00 36.38 34.57 1a5k s VAL 69 CO 0.03 0.53 0.25 -0.60 0.00 0.00 0.00 175.10 175.31 1a5k s ARG 70 N 0.98 3.54 -0.23 2.72 3.52 -1.26 -1.27 118.95 126.94 1a5k s ARG 70 Ca -0.04 -0.14 -0.00 0.00 -0.13 0.00 0.00 55.73 55.42 1a5k s ARG 70 Cb -0.15 -3.08 0.06 0.00 -1.56 0.00 0.00 34.95 30.23 1a5k s ARG 70 CO -0.05 0.65 -0.01 -0.06 -0.81 0.00 0.00 175.30 175.02 1a5k s PHE 71 N -1.31 2.04 0.76 5.12 0.40 0.55 -4.99 117.98 120.54 1a5k s PHE 71 Ca 0.27 -1.57 -0.11 0.00 -0.60 0.00 0.00 56.93 54.92 1a5k s PHE 71 Cb -0.13 -1.50 0.05 0.00 0.51 0.00 0.00 43.02 41.95 1a5k s PHE 71 CO 0.17 -0.75 1.08 -1.21 0.70 0.00 0.00 175.22 175.21 1a5k s GLU 72 N 1.51 2.41 0.10 0.44 0.41 -1.26 -1.54 118.70 120.77 1a5k s GLU 72 Ca -0.03 0.87 -0.34 0.00 -0.41 0.00 0.00 54.97 55.06 1a5k s GLU 72 Cb -0.18 -1.94 -0.13 0.00 -1.78 0.00 0.00 34.13 30.10 1a5k s GLU 72 CO -0.08 -1.45 1.64 -2.30 -0.49 0.00 0.00 175.26 172.58 1a5k n PRO 73 N -3.35 2.12 -0.80 0.39 -0.02 -1.26 -1.18 135.00 130.90 1a5k n PRO 73 Ca 0.08 0.77 0.00 0.00 -2.02 0.00 0.00 63.50 62.32 1a5k n PRO 73 Cb 0.55 -2.55 0.00 0.00 -0.02 0.00 0.00 33.50 31.47 1a5k n PRO 73 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1a5k n GLY 74 N 3.62 1.36 3.77 -1.23 0.00 0.31 -5.00 105.19 108.01 1a5k n GLY 74 Ca 0.18 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.82 1a5k n GLY 74 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1a5k s GLN 75 N -0.02 4.12 -0.03 1.61 0.74 -0.32 -4.67 119.66 121.09 1a5k s GLN 75 Ca 0.00 1.85 0.03 0.00 0.05 0.00 0.00 55.36 57.29 1a5k s GLN 75 Cb 0.00 -2.74 0.00 0.00 1.10 0.00 0.00 33.01 31.38 1a5k s GLN 75 CO 0.00 -0.27 -0.11 0.21 -0.55 0.00 0.00 175.29 174.58 1a5k s LYS 76 N -2.21 1.18 -0.02 1.67 2.20 -1.26 -0.10 119.74 121.20 1a5k s LYS 76 Ca 0.56 -0.36 -0.28 0.00 -0.36 0.00 0.00 55.97 55.52 1a5k s LYS 76 Cb -0.31 -1.07 0.09 0.00 -1.51 0.00 0.00 37.83 35.03 1a5k s LYS 76 CO 0.39 0.12 0.79 -0.98 -0.36 0.00 0.00 175.35 175.32 1a5k s ARG 77 N 0.25 0.93 -0.19 4.03 1.70 -0.04 -4.99 118.95 120.64 1a5k s ARG 77 Ca -0.05 -0.07 -0.13 0.00 -0.47 0.00 0.00 55.73 55.01 1a5k s ARG 77 Cb -0.10 0.43 -0.05 0.00 -0.57 0.00 0.00 34.95 34.67 1a5k s ARG 77 CO 0.01 -0.35 0.25 -2.00 -1.08 0.00 0.00 175.30 172.12 1a5k s GLU 78 N -2.24 4.19 0.28 3.89 2.12 -1.26 -0.38 118.70 125.31 1a5k s GLU 78 Ca -0.02 -0.03 0.11 0.00 0.36 0.00 0.00 54.97 55.39 1a5k s GLU 78 Cb -0.01 -3.46 -0.05 0.00 0.26 0.00 0.00 34.13 30.87 1a5k s GLU 78 CO -0.02 0.17 -0.16 0.14 -0.54 0.00 0.00 175.26 174.85 1a5k s VAL 79 N 0.69 2.62 -0.12 3.70 -7.23 0.20 -4.94 120.40 115.32 1a5k s VAL 79 Ca 0.13 -2.31 -0.01 0.00 -1.81 0.00 0.00 61.98 57.97 1a5k s VAL 79 Cb -0.13 -2.41 -0.03 0.00 0.56 0.00 0.00 36.38 34.37 1a5k s VAL 79 CO 0.03 -0.38 -0.07 -0.70 -0.31 0.00 0.00 175.10 173.67 1a5k s GLU 80 N -3.54 3.31 0.17 4.82 2.12 -1.26 -1.05 118.70 123.27 1a5k s GLU 80 Ca 0.30 -0.56 0.07 0.00 0.36 0.00 0.00 54.97 55.14 1a5k s GLU 80 Cb -0.05 -2.75 -0.04 0.00 0.26 0.00 0.00 34.13 31.55 1a5k s GLU 80 CO 0.16 0.37 0.02 -0.51 -0.54 0.00 0.00 175.26 174.76 1a5k s LEU 81 N -0.02 3.39 -0.02 2.70 1.02 0.93 -1.16 118.68 125.51 1a5k s LEU 81 Ca -0.00 -0.36 0.02 0.00 0.02 0.00 0.00 54.13 53.81 1a5k s LEU 81 Cb -0.13 -2.03 0.00 0.00 0.02 0.00 0.00 46.19 44.05 1a5k s LEU 81 CO 0.03 0.08 -0.09 0.54 0.02 0.00 0.00 176.35 176.94 1a5k s VAL 82 N -1.75 0.72 0.42 -1.59 0.11 0.37 -1.72 120.40 116.97 1a5k s VAL 82 Ca 0.28 -0.35 -0.25 0.00 -2.93 0.00 0.00 61.98 58.73 1a5k s VAL 82 Cb -0.09 -0.64 -0.08 0.00 -1.53 0.00 0.00 36.38 34.04 1a5k s VAL 82 CO 0.19 0.22 1.28 0.00 -3.33 0.00 0.00 175.10 173.46 1a5k s ALA 83 N 0.08 3.18 0.75 1.54 0.00 -0.32 -1.16 121.76 125.82 1a5k s ALA 83 Ca -0.01 1.18 -0.14 0.00 0.00 0.00 0.00 51.96 53.00 1a5k s ALA 83 Cb -0.07 -3.47 0.05 0.00 0.00 0.00 0.00 23.12 19.63 1a5k s ALA 83 CO 0.00 -0.83 1.15 -0.06 0.00 0.00 0.00 175.76 176.03 1a5k s PHE 84 N -1.31 2.21 0.00 0.00 0.08 0.10 -4.88 117.98 114.18 1a5k s PHE 84 Ca 0.59 1.61 0.00 0.00 0.12 0.00 0.00 56.93 59.25 1a5k s PHE 84 Cb -0.36 -3.31 0.00 0.00 -0.57 0.00 0.00 43.02 38.77 1a5k s PHE 84 CO 0.46 -2.28 0.00 0.00 -0.10 0.00 0.00 175.22 173.31 1a5k n ALA 85 N -2.98 0.00 -0.81 5.36 0.00 -1.26 -4.83 120.51 115.98 1a5k n ALA 85 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1a5k n ALA 85 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.96 1a5k n ALA 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a5k n GLY 86 N 3.86 3.07 0.01 0.00 0.00 -1.26 -1.39 105.19 109.48 1a5k n GLY 86 Ca 0.00 -0.19 0.13 0.00 0.00 0.00 0.00 46.02 45.96 1a5k n GLY 86 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1a5k n HIS 87 N 13.62 0.06 -3.59 1.61 8.25 -1.26 -4.93 115.22 128.98 1a5k n HIS 87 Ca 0.00 0.02 -0.21 0.00 -0.26 0.00 0.00 57.72 57.26 1a5k n HIS 87 Cb 0.00 -0.40 0.07 0.00 1.12 0.00 0.00 29.99 30.78 1a5k n HIS 87 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1a5k n ARG 88 N -1.56 -6.42 -4.22 -0.41 1.74 -0.49 -4.75 116.66 100.56 1a5k n ARG 88 Ca 0.06 0.76 -0.33 0.00 -0.77 0.00 0.00 57.85 57.57 1a5k n ARG 88 Cb 0.35 -5.66 -0.15 0.00 -1.02 0.00 0.00 32.46 25.97 1a5k n ARG 88 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1a5k s ALA 89 N -3.42 2.47 -0.26 7.54 0.00 -1.26 -0.11 121.76 126.73 1a5k s ALA 89 Ca 0.22 -1.15 -0.10 0.00 0.00 0.00 0.00 51.96 50.93 1a5k s ALA 89 Cb -0.10 -1.29 -0.05 0.00 0.00 0.00 0.00 23.12 21.68 1a5k s ALA 89 CO 0.76 -0.26 0.15 0.08 0.00 0.00 0.00 175.76 176.50 1a5k s VAL 90 N 1.17 5.15 -0.06 0.00 1.01 0.29 -4.91 120.40 123.05 1a5k s VAL 90 Ca 0.02 0.11 0.02 0.00 0.00 0.00 0.00 61.98 62.12 1a5k s VAL 90 Cb -0.14 -3.42 0.02 0.00 0.00 0.00 0.00 36.38 32.83 1a5k s VAL 90 CO -0.07 0.31 -0.09 -0.36 0.00 0.00 0.00 175.10 174.89 1a5k s PHE 91 N 1.41 1.22 0.00 5.22 0.08 -1.26 -0.58 117.98 124.07 1a5k s PHE 91 Ca 0.07 -0.43 0.00 0.00 0.12 0.00 0.00 56.93 56.69 1a5k s PHE 91 Cb -0.15 -0.94 0.00 0.00 -0.57 0.00 0.00 43.02 41.36 1a5k s PHE 91 CO 0.07 -0.26 0.00 0.41 -0.10 0.00 0.00 175.22 175.34 1a5k n GLY 92 N 3.94 0.47 7.00 4.36 0.00 -1.26 -5.00 105.19 114.70 1a5k n GLY 92 Ca -0.23 -1.78 0.00 0.00 0.00 0.00 0.00 46.02 44.01 1a5k n GLY 92 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1a5k n PHE 93 N 0.00 0.00 0.01 1.61 3.72 -1.26 -0.23 117.46 121.31 1a5k n PHE 93 Ca 0.00 0.00 0.12 0.00 -0.05 0.00 0.00 57.45 57.52 1a5k n PHE 93 Cb 0.00 0.00 0.28 0.00 -0.94 0.00 0.00 39.48 38.82 1a5k n PHE 93 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1a5k n ARG 94 N 11.07 2.57 -2.65 -1.08 1.74 -1.26 -4.95 116.66 122.10 1a5k n ARG 94 Ca 0.00 -2.42 -0.16 0.00 -0.77 0.00 0.00 57.85 54.51 1a5k n ARG 94 Cb 0.00 -1.53 0.02 0.00 -1.02 0.00 0.00 32.46 29.92 1a5k n ARG 94 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1a5k n GLY 95 N 1.57 -0.20 0.12 -0.13 0.00 0.68 -4.94 105.19 102.30 1a5k n GLY 95 Ca 0.22 -0.17 0.12 0.00 0.00 0.00 0.00 46.02 46.19 1a5k n GLY 95 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1a5k h GLU 96 N -0.71 0.00 0.00 1.61 5.08 -1.93 -3.42 114.58 115.22 1a5k h GLU 96 Ca -0.37 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 57.98 1a5k h GLU 96 Cb 1.26 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.51 1a5k h GLU 96 CO 0.41 0.00 -0.53 1.55 -1.00 0.00 0.00 179.01 179.44 1a5k n VAL 97 N -2.55 0.63 -3.97 3.13 3.14 -1.26 -5.05 118.33 112.40 1a5k n VAL 97 Ca 0.02 0.20 -0.28 0.00 -2.96 0.00 0.00 64.34 61.32 1a5k n VAL 97 Cb 0.50 -1.56 -0.02 0.00 -1.06 0.00 0.00 33.84 31.71 1a5k n VAL 97 CO 0.00 0.00 0.00 0.23 -6.46 0.00 0.00 176.83 170.60 1a5k n MET 98 N -3.27 -2.60 -3.58 1.45 2.81 -0.83 -4.86 117.12 106.24 1a5k n MET 98 Ca -0.01 0.35 0.00 0.00 -1.81 0.00 0.00 57.70 56.24 1a5k n MET 98 Cb 0.26 -4.26 0.00 0.00 -0.71 0.00 0.00 33.22 28.51 1a5k n MET 98 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1a5k n GLY 99 N -2.03 -1.42 3.76 3.03 0.00 0.25 -4.95 105.19 103.84 1a5k n GLY 99 Ca -0.28 -1.07 -0.38 0.00 0.00 0.00 0.00 46.02 44.30 1a5k n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1a5k s PRO 100 N -1.25 3.65 0.00 1.61 0.04 -1.26 -0.55 135.00 137.25 1a5k s PRO 100 Ca 0.00 1.95 0.00 0.00 0.04 0.00 0.00 61.00 62.99 1a5k s PRO 100 Cb 0.00 -2.44 0.00 0.00 0.04 0.00 0.00 34.50 32.10 1a5k s PRO 100 CO 0.00 -0.69 0.00 -0.11 0.04 0.00 0.00 177.00 176.24