#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n5a s GLN 2 N 0.00 1.77 -0.17 9.51 -2.07 -1.26 -4.84 119.66 122.60 1n5a s GLN 2 Ca 0.00 -1.28 -0.03 0.00 -1.82 0.00 0.00 55.36 52.23 1n5a s GLN 2 Cb 0.00 -2.05 -0.02 0.00 -1.09 0.00 0.00 33.01 29.85 1n5a s GLN 2 CO 0.00 0.45 -0.06 0.15 -1.32 0.00 0.00 175.29 174.51 1n5a s LYS 3 N -2.41 3.54 0.13 9.60 1.02 -0.94 -4.95 119.74 125.74 1n5a s LYS 3 Ca 0.20 -0.58 -0.30 0.00 0.02 0.00 0.00 55.97 55.31 1n5a s LYS 3 Cb -0.10 -2.88 -0.06 0.00 -0.52 0.00 0.00 37.83 34.27 1n5a s LYS 3 CO 0.11 0.13 0.94 -0.08 -0.92 0.00 0.00 175.35 175.53 1n5a s THR 4 N 0.64 4.43 0.34 2.17 -1.32 -1.26 -2.28 115.64 118.34 1n5a s THR 4 Ca -0.03 2.04 -0.28 0.00 -1.21 0.00 0.00 61.69 62.20 1n5a s THR 4 Cb -0.15 -4.31 -0.10 0.00 -1.51 0.00 0.00 72.50 66.43 1n5a s THR 4 CO 0.02 0.36 1.30 -2.16 -2.21 0.00 0.00 174.62 171.93 1n5a s PRO 5 N -0.26 4.34 -0.21 7.08 0.04 -1.26 -4.71 135.00 140.01 1n5a s PRO 5 Ca 0.45 2.19 -0.08 0.00 0.04 0.00 0.00 61.00 63.60 1n5a s PRO 5 Cb -0.24 -3.05 -0.04 0.00 0.04 0.00 0.00 34.50 31.21 1n5a s PRO 5 CO 0.30 -0.20 0.09 -0.65 0.04 0.00 0.00 177.00 176.59 1n5a s GLN 6 N -1.82 3.95 -0.00 4.56 -1.52 -0.69 -4.96 119.66 119.18 1n5a s GLN 6 Ca 0.49 -0.35 0.04 0.00 -1.95 0.00 0.00 55.36 53.60 1n5a s GLN 6 Cb -0.39 -3.34 -0.03 0.00 -0.22 0.00 0.00 33.01 29.03 1n5a s GLN 6 CO 0.52 0.12 -0.10 0.42 -0.25 0.00 0.00 175.29 176.00 1n5a s ILE 7 N 0.83 3.43 -0.03 1.08 1.09 -1.26 -1.86 121.20 124.47 1n5a s ILE 7 Ca 0.05 -0.82 0.02 0.00 -1.10 0.00 0.00 60.65 58.80 1n5a s ILE 7 Cb -0.13 -2.46 0.01 0.00 -1.06 0.00 0.00 42.46 38.81 1n5a s ILE 7 CO 0.02 0.42 -0.09 -1.10 -0.10 0.00 0.00 174.94 174.10 1n5a s GLN 8 N -1.30 1.06 -0.18 2.79 -0.21 -0.68 -4.99 119.66 116.16 1n5a s GLN 8 Ca 0.16 -0.30 0.01 0.00 0.02 0.00 0.00 55.36 55.24 1n5a s GLN 8 Cb -0.11 -0.97 0.03 0.00 1.00 0.00 0.00 33.01 32.96 1n5a s GLN 8 CO 0.06 0.08 -0.13 0.08 -2.12 0.00 0.00 175.29 173.25 1n5a s VAL 9 N 0.35 1.72 0.15 1.09 1.01 -1.26 -1.05 120.40 122.41 1n5a s VAL 9 Ca -0.06 -0.91 -0.16 0.00 0.00 0.00 0.00 61.98 60.86 1n5a s VAL 9 Cb -0.10 -1.69 0.03 0.00 0.00 0.00 0.00 36.38 34.61 1n5a s VAL 9 CO 0.01 0.32 0.43 -0.72 0.00 0.00 0.00 175.10 175.14 1n5a s TYR 10 N 1.39 -0.11 0.33 5.22 1.13 -0.50 -4.38 117.35 120.44 1n5a s TYR 10 Ca 0.01 -0.23 -0.08 0.00 -1.41 0.00 0.00 57.07 55.37 1n5a s TYR 10 Cb -0.15 0.27 -0.06 0.00 -1.10 0.00 0.00 41.96 40.92 1n5a s TYR 10 CO -0.10 -0.78 0.65 -1.54 -2.51 0.00 0.00 175.55 171.28 1n5a s SER 11 N -2.85 6.50 0.15 -0.18 1.04 -1.26 0.11 113.70 117.21 1n5a s SER 11 Ca 0.07 0.92 -0.03 0.00 0.48 0.00 0.00 55.95 57.39 1n5a s SER 11 Cb 0.01 -2.23 -0.04 0.00 0.10 0.00 0.00 66.02 63.86 1n5a s SER 11 CO -0.08 -0.27 1.35 -0.09 0.98 0.00 0.00 173.24 175.13 1n5a h ARG 12 N 1.60 0.41 -6.34 4.02 2.43 -1.47 -3.45 114.38 111.58 1n5a h ARG 12 Ca -0.47 -0.40 -0.61 0.00 -0.81 0.00 0.00 59.98 57.68 1n5a h ARG 12 Cb 1.19 0.10 -0.14 0.00 -0.42 0.00 0.00 29.97 30.70 1n5a h ARG 12 CO 0.65 1.06 -0.75 -1.01 -1.51 0.00 0.00 179.97 178.42 1n5a s HIS 13 N -3.39 2.43 0.20 2.20 3.76 -1.26 -5.05 115.29 114.18 1n5a s HIS 13 Ca -0.06 -0.30 -0.32 0.00 -0.15 0.00 0.00 55.06 54.23 1n5a s HIS 13 Cb 0.09 -1.12 -0.13 0.00 1.11 0.00 0.00 32.58 32.54 1n5a s HIS 13 CO 0.86 0.61 1.60 -0.35 -0.85 0.00 0.00 174.74 176.61 1n5a n PRO 14 N -0.35 2.39 -2.15 8.40 -0.04 -1.26 -4.91 135.00 137.08 1n5a n PRO 14 Ca -0.08 0.86 -0.38 0.00 -0.04 0.00 0.00 63.50 63.86 1n5a n PRO 14 Cb 0.58 -2.63 -0.00 0.00 -0.04 0.00 0.00 33.50 31.40 1n5a n PRO 14 CO 0.00 0.00 0.00 -1.25 -0.04 0.00 0.00 175.50 174.21 1n5a s PRO 15 N 0.60 3.82 -0.22 0.54 0.04 -1.26 -5.05 135.00 133.47 1n5a s PRO 15 Ca 0.74 1.96 -0.11 0.00 0.04 0.00 0.00 61.00 63.63 1n5a s PRO 15 Cb -0.60 -2.56 0.08 0.00 0.04 0.00 0.00 34.50 31.45 1n5a s PRO 15 CO 0.39 -0.55 0.51 -2.00 0.04 0.00 0.00 177.00 175.39 1n5a s GLU 16 N -2.48 0.49 0.13 4.56 2.12 -1.26 -5.13 118.70 117.12 1n5a s GLU 16 Ca 0.61 1.01 -0.31 0.00 0.36 0.00 0.00 54.97 56.64 1n5a s GLU 16 Cb -0.33 0.15 -0.09 0.00 0.26 0.00 0.00 34.13 34.11 1n5a s GLU 16 CO 0.41 -0.17 1.62 -0.80 -0.54 0.00 0.00 175.26 175.78 1n5a s ASN 17 N 1.78 6.58 0.00 -1.70 0.01 -1.26 -2.20 114.94 118.15 1n5a s ASN 17 Ca -0.08 2.58 0.00 0.00 -0.71 0.00 0.00 52.86 54.65 1n5a s ASN 17 Cb -0.08 -2.58 0.00 0.00 0.41 0.00 0.00 41.25 39.00 1n5a s ASN 17 CO -0.15 -0.86 0.00 0.61 -1.51 0.00 0.00 177.10 175.18 1n5a n GLY 18 N 3.88 3.11 3.69 0.66 0.00 0.97 -4.99 105.19 112.52 1n5a n GLY 18 Ca 0.15 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.79 1n5a n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1n5a s LYS 19 N -0.89 4.21 0.55 1.61 2.20 -0.93 -4.93 119.74 121.55 1n5a s LYS 19 Ca 0.00 0.22 -0.20 0.00 -0.36 0.00 0.00 55.97 55.62 1n5a s LYS 19 Cb 0.00 -3.51 -0.07 0.00 -1.51 0.00 0.00 37.83 32.75 1n5a s LYS 19 CO 0.00 0.03 0.93 -2.30 -0.36 0.00 0.00 175.35 173.65 1n5a n PRO 20 N 4.22 1.00 -3.81 4.03 -0.02 -1.26 -4.24 135.00 134.92 1n5a n PRO 20 Ca -0.09 0.38 -0.07 0.00 -2.02 0.00 0.00 63.50 61.70 1n5a n PRO 20 Cb 0.51 -2.08 0.03 0.00 -0.02 0.00 0.00 33.50 31.94 1n5a n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1n5a n ASN 21 N -0.24 -2.09 -4.12 2.55 2.85 -0.34 -5.00 115.26 108.87 1n5a n ASN 21 Ca 0.12 -2.33 -0.24 0.00 -0.11 0.00 0.00 54.58 52.02 1n5a n ASN 21 Cb 0.45 3.45 -0.16 0.00 1.24 0.00 0.00 39.78 44.76 1n5a n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1n5a s ILE 22 N -2.08 1.26 -0.14 -1.44 1.01 -1.26 -1.28 121.20 117.27 1n5a s ILE 22 Ca 0.19 -0.65 -0.01 0.00 0.00 0.00 0.00 60.65 60.17 1n5a s ILE 22 Cb -0.04 -1.07 -0.02 0.00 0.01 0.00 0.00 42.46 41.34 1n5a s ILE 22 CO 0.09 0.36 -0.10 -0.22 0.00 0.00 0.00 174.94 175.07 1n5a s LEU 23 N -0.16 2.87 -0.01 2.97 2.96 -0.69 -1.03 118.68 125.59 1n5a s LEU 23 Ca 0.02 -0.27 0.01 0.00 -0.22 0.00 0.00 54.13 53.66 1n5a s LEU 23 Cb -0.08 -1.66 -0.04 0.00 0.50 0.00 0.00 46.19 44.91 1n5a s LEU 23 CO 0.00 0.16 0.02 0.20 -1.32 0.00 0.00 176.35 175.41 1n5a s ASN 24 N 0.38 5.24 -0.33 3.68 0.01 0.31 -1.89 114.94 122.34 1n5a s ASN 24 Ca -0.09 0.04 0.04 0.00 -0.71 0.00 0.00 52.86 52.14 1n5a s ASN 24 Cb -0.15 -1.41 0.10 0.00 0.41 0.00 0.00 41.25 40.20 1n5a s ASN 24 CO 0.05 0.29 0.05 0.00 -1.51 0.00 0.00 177.10 175.97 1n5a s TYR 26 N 0.98 3.09 -0.28 0.00 5.04 -0.21 -0.33 117.35 125.63 1n5a s TYR 26 Ca 0.10 0.28 -0.05 0.00 -2.44 0.00 0.00 57.07 54.97 1n5a s TYR 26 Cb -0.19 -3.37 0.02 0.00 0.35 0.00 0.00 41.96 38.77 1n5a s TYR 26 CO -0.09 -0.79 0.03 0.08 -1.34 0.00 0.00 175.55 173.44 1n5a s VAL 27 N 2.97 3.53 0.47 3.14 1.01 -0.12 -1.69 120.40 129.71 1n5a s VAL 27 Ca 0.27 -0.85 0.02 0.00 0.00 0.00 0.00 61.98 61.43 1n5a s VAL 27 Cb -0.13 -2.82 -0.02 0.00 0.00 0.00 0.00 36.38 33.40 1n5a s VAL 27 CO 0.18 0.11 0.04 0.42 0.00 0.00 0.00 175.10 175.85 1n5a s THR 28 N 1.43 1.06 -1.45 3.92 -4.23 -0.78 -0.52 115.64 115.07 1n5a s THR 28 Ca 0.01 -2.00 -0.07 0.00 -1.18 0.00 0.00 61.69 58.45 1n5a s THR 28 Cb -0.17 -2.30 0.04 0.00 1.34 0.00 0.00 72.50 71.40 1n5a s THR 28 CO -0.00 0.00 0.63 1.67 -0.54 0.00 0.00 174.62 176.38 1n5a n GLN 29 N -1.12 -4.62 -4.33 3.99 -0.06 -0.77 -1.70 117.38 108.79 1n5a n GLN 29 Ca -0.14 0.73 -0.26 0.00 -2.00 0.00 0.00 57.00 55.33 1n5a n GLN 29 Cb 0.66 -5.55 -0.09 0.00 -4.06 0.00 0.00 30.24 21.20 1n5a n GLN 29 CO 0.00 0.00 0.00 -0.59 -0.20 0.00 0.00 177.06 176.27 1n5a s PHE 30 N -3.11 2.57 -0.28 3.69 -0.71 -1.07 -4.32 117.98 114.74 1n5a s PHE 30 Ca 0.38 -0.59 -0.23 0.00 -1.04 0.00 0.00 56.93 55.46 1n5a s PHE 30 Cb -0.18 -1.81 0.13 0.00 -1.21 0.00 0.00 43.02 39.94 1n5a s PHE 30 CO 0.47 0.32 1.02 -1.58 -1.34 0.00 0.00 175.22 174.11 1n5a s HIS 31 N -2.62 -0.51 0.96 3.49 2.46 -0.97 -1.40 115.29 116.71 1n5a s HIS 31 Ca 0.38 1.16 -0.16 0.00 0.47 0.00 0.00 55.06 56.92 1n5a s HIS 31 Cb 0.05 0.37 0.19 0.00 -0.13 0.00 0.00 32.58 33.06 1n5a s HIS 31 CO 0.20 -0.25 1.26 -2.14 -2.47 0.00 0.00 174.74 171.35 1n5a s PRO 32 N 0.53 0.66 0.60 2.88 0.02 -1.26 -2.22 135.00 136.21 1n5a s PRO 32 Ca -0.00 -0.25 0.37 0.00 0.02 0.00 0.00 61.00 61.15 1n5a s PRO 32 Cb -0.05 -1.83 1.91 0.00 0.02 0.00 0.00 34.50 34.55 1n5a s PRO 32 CO -0.09 -2.42 2.20 -1.00 -0.33 0.00 0.00 177.00 175.36 1n5a h PRO 33 N -1.65 0.00 -6.43 5.54 0.13 -2.00 -3.43 132.00 124.16 1n5a h PRO 33 Ca -0.45 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.15 1n5a h PRO 33 Cb 1.26 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.41 1n5a h PRO 33 CO 0.43 0.03 1.05 -1.58 -0.23 0.00 0.00 178.00 177.70 1n5a s HIS 34 N -4.06 2.21 -0.13 1.56 2.46 -1.26 -4.96 115.29 111.11 1n5a s HIS 34 Ca -0.03 0.17 -0.21 0.00 0.47 0.00 0.00 55.06 55.46 1n5a s HIS 34 Cb 0.12 -4.02 0.05 0.00 -0.13 0.00 0.00 32.58 28.60 1n5a s HIS 34 CO 0.49 -4.20 0.53 -1.50 -2.47 0.00 0.00 174.74 167.58 1n5a s ILE 35 N 3.01 0.01 -0.20 0.89 2.07 -1.26 -4.53 121.20 121.18 1n5a s ILE 35 Ca 0.76 -0.10 -0.03 0.00 -1.41 0.00 0.00 60.65 59.87 1n5a s ILE 35 Cb -0.40 -0.79 -0.01 0.00 0.13 0.00 0.00 42.46 41.39 1n5a s ILE 35 CO 0.34 -0.06 -0.07 -1.61 -1.91 0.00 0.00 174.94 171.63 1n5a s GLU 36 N -0.42 3.34 -0.05 3.50 2.02 0.19 -4.98 118.70 122.30 1n5a s GLU 36 Ca -0.06 -0.65 0.05 0.00 0.02 0.00 0.00 54.97 54.33 1n5a s GLU 36 Cb -0.03 -2.92 -0.02 0.00 0.10 0.00 0.00 34.13 31.26 1n5a s GLU 36 CO 0.04 -0.14 -0.19 0.42 0.02 0.00 0.00 175.26 175.40 1n5a s ILE 37 N 1.30 2.60 -0.00 -1.63 1.01 -1.26 -0.41 121.20 122.80 1n5a s ILE 37 Ca 0.04 -0.89 0.00 0.00 0.00 0.00 0.00 60.65 59.80 1n5a s ILE 37 Cb -0.14 -1.98 0.00 0.00 0.01 0.00 0.00 42.46 40.35 1n5a s ILE 37 CO -0.03 0.58 0.00 -1.58 0.00 0.00 0.00 174.94 173.90 1n5a s GLN 38 N -0.47 0.03 -0.05 2.79 0.74 0.15 -4.97 119.66 117.89 1n5a s GLN 38 Ca 0.06 0.01 0.01 0.00 0.05 0.00 0.00 55.36 55.49 1n5a s GLN 38 Cb -0.12 -0.07 -0.03 0.00 1.10 0.00 0.00 33.01 33.89 1n5a s GLN 38 CO 0.01 -0.02 -0.06 -1.64 -0.55 0.00 0.00 175.29 173.04 1n5a s MET 39 N 0.15 2.71 0.05 1.67 -1.94 -1.26 0.16 119.30 120.85 1n5a s MET 39 Ca -0.01 -0.59 0.06 0.00 -1.71 0.00 0.00 55.69 53.43 1n5a s MET 39 Cb -0.02 -2.58 -0.03 0.00 2.01 0.00 0.00 34.83 34.21 1n5a s MET 39 CO -0.00 0.65 -0.16 -0.51 -0.01 0.00 0.00 175.02 174.98 1n5a s LEU 40 N -1.03 2.21 -0.19 -0.03 1.43 0.18 -0.77 118.68 120.47 1n5a s LEU 40 Ca 0.14 -0.53 0.01 0.00 -1.03 0.00 0.00 54.13 52.72 1n5a s LEU 40 Cb -0.11 -0.70 0.04 0.00 0.03 0.00 0.00 46.19 45.45 1n5a s LEU 40 CO 0.04 0.04 -0.11 -0.75 0.23 0.00 0.00 176.35 175.80 1n5a s LYS 41 N -1.35 2.14 -1.64 1.70 2.20 0.11 -1.29 119.74 121.61 1n5a s LYS 41 Ca 0.03 -0.82 -0.15 0.00 -0.36 0.00 0.00 55.97 54.67 1n5a s LYS 41 Cb -0.09 -2.40 0.12 0.00 -1.51 0.00 0.00 37.83 33.96 1n5a s LYS 41 CO 0.02 -0.39 0.76 0.09 -0.36 0.00 0.00 175.35 175.47 1n5a n ASN 42 N 4.68 -3.06 0.00 1.43 3.02 0.39 -0.79 115.26 120.93 1n5a n ASN 42 Ca -0.15 -0.98 0.00 0.00 -0.03 0.00 0.00 54.58 53.42 1n5a n ASN 42 Cb 0.47 -2.96 0.00 0.00 -0.61 0.00 0.00 39.78 36.68 1n5a n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1n5a n GLY 43 N -1.54 2.65 3.91 7.41 0.00 -1.26 -5.03 105.19 111.34 1n5a n GLY 43 Ca 0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.71 1n5a n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1n5a s LYS 44 N -0.38 3.45 0.09 1.61 2.20 0.03 -5.04 119.74 121.69 1n5a s LYS 44 Ca 0.00 -0.38 -0.31 0.00 -0.36 0.00 0.00 55.97 54.92 1n5a s LYS 44 Cb 0.00 -3.06 -0.09 0.00 -1.51 0.00 0.00 37.83 33.17 1n5a s LYS 44 CO 0.00 0.63 1.71 0.21 -0.36 0.00 0.00 175.35 177.55 1n5a s LYS 45 N -2.29 4.18 -0.05 4.03 2.20 -1.26 0.04 119.74 126.58 1n5a s LYS 45 Ca 0.32 2.42 -0.30 0.00 -0.36 0.00 0.00 55.97 58.06 1n5a s LYS 45 Cb -0.13 -3.59 -0.03 0.00 -1.51 0.00 0.00 37.83 32.57 1n5a s LYS 45 CO 0.24 -0.77 1.17 0.42 -0.36 0.00 0.00 175.35 176.05 1n5a s ILE 46 N 2.66 4.33 0.04 5.43 1.01 0.05 -4.86 121.20 129.86 1n5a s ILE 46 Ca 0.76 1.65 -0.24 0.00 0.00 0.00 0.00 60.65 62.82 1n5a s ILE 46 Cb -0.42 -4.06 -0.13 0.00 0.01 0.00 0.00 42.46 37.86 1n5a s ILE 46 CO 0.34 0.01 1.36 1.55 0.00 0.00 0.00 174.94 178.19 1n5a h PRO 47 N 7.35 -0.80 -4.42 2.79 0.13 -1.93 -3.40 132.00 131.72 1n5a h PRO 47 Ca -0.34 0.05 -0.73 0.00 -0.87 0.00 0.00 66.00 64.11 1n5a h PRO 47 Cb 1.16 0.18 -0.22 0.00 0.13 0.00 0.00 31.00 32.26 1n5a h PRO 47 CO 0.87 -0.53 0.14 0.21 -0.23 0.00 0.00 178.00 178.45 1n5a s LYS 48 N -4.86 3.23 -0.15 0.86 2.47 -1.26 -5.01 119.74 115.01 1n5a s LYS 48 Ca -0.12 -1.71 0.02 0.00 -1.56 0.00 0.00 55.97 52.60 1n5a s LYS 48 Cb 0.01 -4.39 0.02 0.00 -1.46 0.00 0.00 37.83 32.01 1n5a s LYS 48 CO 0.38 -1.48 -0.19 0.08 0.16 0.00 0.00 175.35 174.30 1n5a s VAL 49 N 1.92 1.92 0.49 4.02 1.01 -1.26 -4.73 120.40 123.76 1n5a s VAL 49 Ca 0.14 -0.87 -0.21 0.00 0.00 0.00 0.00 61.98 61.04 1n5a s VAL 49 Cb -0.20 -1.73 -0.08 0.00 0.00 0.00 0.00 36.38 34.38 1n5a s VAL 49 CO 0.00 0.52 1.06 -1.61 0.00 0.00 0.00 175.10 175.07 1n5a s GLU 50 N 1.11 3.75 -0.06 2.72 0.41 -0.53 -4.91 118.70 121.19 1n5a s GLU 50 Ca -0.01 1.44 -0.03 0.00 -0.41 0.00 0.00 54.97 55.97 1n5a s GLU 50 Cb -0.14 -2.14 0.04 0.00 -1.78 0.00 0.00 34.13 30.11 1n5a s GLU 50 CO -0.07 -0.49 0.12 1.41 -0.49 0.00 0.00 175.26 175.74 1n5a s MET 51 N -3.14 0.01 0.83 1.61 1.75 -1.26 -2.04 119.30 117.06 1n5a s MET 51 Ca 0.67 0.44 -0.11 0.00 -1.25 0.00 0.00 55.69 55.44 1n5a s MET 51 Cb -0.19 -0.31 0.09 0.00 2.84 0.00 0.00 34.83 37.26 1n5a s MET 51 CO 0.23 -0.27 1.09 -1.54 -0.65 0.00 0.00 175.02 173.88 1n5a s SER 52 N 1.90 4.08 0.73 1.11 1.04 -0.97 -5.00 113.70 116.58 1n5a s SER 52 Ca -0.00 1.49 -0.11 0.00 0.48 0.00 0.00 55.95 57.80 1n5a s SER 52 Cb -0.12 -2.20 0.03 0.00 0.10 0.00 0.00 66.02 63.83 1n5a s SER 52 CO -0.05 -2.26 1.07 -1.81 0.98 0.00 0.00 173.24 171.18 1n5a s ASP 53 N -3.60 5.12 0.35 7.02 1.01 -1.26 -4.72 116.67 120.60 1n5a s ASP 53 Ca 0.62 1.48 -0.29 0.00 0.71 0.00 0.00 52.55 55.07 1n5a s ASP 53 Cb -0.16 -2.32 -0.11 0.00 1.01 0.00 0.00 42.92 41.34 1n5a s ASP 53 CO 0.56 -1.59 1.43 0.00 0.21 0.00 0.00 175.17 175.78 1n5a s MET 54 N -5.10 4.21 0.01 8.23 0.23 -1.26 -4.88 119.30 120.73 1n5a s MET 54 Ca 0.59 2.43 -0.16 0.00 -1.03 0.00 0.00 55.69 57.52 1n5a s MET 54 Cb -0.14 -3.02 0.03 0.00 -1.53 0.00 0.00 34.83 30.17 1n5a s MET 54 CO 0.55 -0.41 0.35 -1.12 -2.03 0.00 0.00 175.02 172.35 1n5a s SER 55 N -0.18 -0.21 0.10 -1.18 0.01 -1.24 -5.06 113.70 105.93 1n5a s SER 55 Ca 0.53 0.04 0.04 0.00 1.31 0.00 0.00 55.95 57.86 1n5a s SER 55 Cb -0.44 0.35 -0.04 0.00 0.21 0.00 0.00 66.02 66.11 1n5a s SER 55 CO 0.57 -0.53 -0.10 0.72 0.41 0.00 0.00 173.24 174.30 1n5a s PHE 56 N -1.81 1.08 0.77 2.43 -0.12 -1.26 -1.87 117.98 117.20 1n5a s PHE 56 Ca -0.10 -0.64 -0.08 0.00 -0.05 0.00 0.00 56.93 56.06 1n5a s PHE 56 Cb -0.03 -0.59 0.10 0.00 -0.63 0.00 0.00 43.02 41.87 1n5a s PHE 56 CO 0.02 0.01 1.08 -1.12 -0.05 0.00 0.00 175.22 175.16 1n5a s SER 57 N -2.40 4.35 0.00 1.98 0.01 -0.45 -4.90 113.70 112.29 1n5a s SER 57 Ca 0.05 0.28 0.10 0.00 1.31 0.00 0.00 55.95 57.69 1n5a s SER 57 Cb -0.03 -0.75 0.46 0.00 0.21 0.00 0.00 66.02 65.91 1n5a s SER 57 CO 0.00 -1.90 1.22 2.29 0.41 0.00 0.00 173.24 175.26 1n5a n LYS 58 N -3.10 0.09 -0.50 12.44 2.85 -1.26 -0.24 118.16 128.43 1n5a n LYS 58 Ca 0.11 0.24 0.10 0.00 -1.05 0.00 0.00 58.31 57.70 1n5a n LYS 58 Cb 0.60 -1.50 0.32 0.00 -0.65 0.00 0.00 35.03 33.81 1n5a n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 1n5a n ASP 59 N -1.35 4.34 -0.69 -5.58 5.75 -1.26 -4.95 116.55 112.81 1n5a n ASP 59 Ca 0.04 -2.32 -0.09 0.00 -0.01 0.00 0.00 54.79 52.41 1n5a n ASP 59 Cb 0.09 -0.52 -0.04 0.00 -1.03 0.00 0.00 41.12 39.62 1n5a n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1n5a n TRP 60 N 1.10 0.00 -4.43 2.11 7.02 0.66 -5.02 117.44 118.88 1n5a n TRP 60 Ca 0.24 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.38 1n5a n TRP 60 Cb 0.78 -1.80 -0.11 0.00 -2.42 0.00 0.00 31.31 27.76 1n5a n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1n5a s SER 61 N -2.88 4.93 0.65 -0.99 1.04 -1.26 -4.85 113.70 110.35 1n5a s SER 61 Ca 0.00 -0.01 -0.10 0.00 0.48 0.00 0.00 55.95 56.32 1n5a s SER 61 Cb 0.00 -1.54 -0.00 0.00 0.10 0.00 0.00 66.02 64.57 1n5a s SER 61 CO 0.00 0.28 1.03 -0.36 0.98 0.00 0.00 173.24 175.17 1n5a s PHE 62 N -0.32 3.41 -0.09 5.02 0.40 -0.49 -1.34 117.98 124.57 1n5a s PHE 62 Ca 0.06 1.03 -0.24 0.00 -0.60 0.00 0.00 56.93 57.18 1n5a s PHE 62 Cb -0.12 -2.87 0.05 0.00 0.51 0.00 0.00 43.02 40.59 1n5a s PHE 62 CO 0.02 -0.93 0.56 1.52 0.70 0.00 0.00 175.22 177.09 1n5a s TYR 63 N -3.21 -0.53 0.03 0.36 1.13 -0.78 -1.84 117.35 112.51 1n5a s TYR 63 Ca 0.56 1.03 0.01 0.00 -1.41 0.00 0.00 57.07 57.26 1n5a s TYR 63 Cb -0.11 0.28 -0.02 0.00 -1.10 0.00 0.00 41.96 41.00 1n5a s TYR 63 CO 0.51 -0.47 -0.05 0.42 -2.51 0.00 0.00 175.55 173.45 1n5a s ILE 64 N -0.80 0.30 -0.20 -3.49 -1.09 0.33 -3.70 121.20 112.54 1n5a s ILE 64 Ca -0.09 -1.02 -0.01 0.00 -2.23 0.00 0.00 60.65 57.30 1n5a s ILE 64 Cb -0.02 -0.46 0.00 0.00 -1.58 0.00 0.00 42.46 40.39 1n5a s ILE 64 CO 0.06 -0.47 -0.12 -0.22 -1.23 0.00 0.00 174.94 172.96 1n5a s LEU 65 N -1.58 2.54 0.03 2.97 2.96 -1.26 -0.94 118.68 123.40 1n5a s LEU 65 Ca -0.12 -0.50 0.02 0.00 -0.22 0.00 0.00 54.13 53.31 1n5a s LEU 65 Cb -0.09 -1.61 -0.04 0.00 0.50 0.00 0.00 46.19 44.95 1n5a s LEU 65 CO -0.01 0.00 0.04 0.00 -1.32 0.00 0.00 176.35 175.06 1n5a s ALA 66 N 1.31 3.41 0.12 5.97 0.00 0.55 -2.29 121.76 130.84 1n5a s ALA 66 Ca 0.04 -0.98 -0.16 0.00 0.00 0.00 0.00 51.96 50.85 1n5a s ALA 66 Cb -0.14 -1.38 0.04 0.00 0.00 0.00 0.00 23.12 21.63 1n5a s ALA 66 CO -0.07 0.69 0.41 -3.38 0.00 0.00 0.00 175.76 173.41 1n5a s HIS 67 N -1.22 -0.22 0.07 0.00 -3.43 -0.86 -0.23 115.29 109.39 1n5a s HIS 67 Ca 0.24 -0.08 -0.17 0.00 -0.80 0.00 0.00 55.06 54.25 1n5a s HIS 67 Cb -0.12 0.27 0.03 0.00 -1.43 0.00 0.00 32.58 31.33 1n5a s HIS 67 CO 0.15 -0.70 0.39 -0.08 -2.00 0.00 0.00 174.74 172.50 1n5a s THR 68 N -3.72 0.07 0.26 -5.38 -1.32 -0.79 -1.45 115.64 103.30 1n5a s THR 68 Ca 0.02 -0.54 -0.30 0.00 -1.21 0.00 0.00 61.69 59.67 1n5a s THR 68 Cb 0.02 -1.02 -0.10 0.00 -1.51 0.00 0.00 72.50 69.89 1n5a s THR 68 CO -0.11 -0.30 1.34 -1.61 -2.21 0.00 0.00 174.62 171.72 1n5a s GLU 69 N -2.86 4.35 0.01 7.08 0.41 -1.26 -1.70 118.70 124.73 1n5a s GLU 69 Ca -0.03 2.17 -0.25 0.00 -0.41 0.00 0.00 54.97 56.45 1n5a s GLU 69 Cb 0.00 -3.13 0.06 0.00 -1.78 0.00 0.00 34.13 29.28 1n5a s GLU 69 CO -0.05 -0.26 0.57 -0.59 -0.49 0.00 0.00 175.26 174.44 1n5a s PHE 70 N -0.40 -0.50 -0.32 1.61 -0.71 -0.40 -4.88 117.98 112.38 1n5a s PHE 70 Ca 0.54 0.71 0.03 0.00 -1.04 0.00 0.00 56.93 57.17 1n5a s PHE 70 Cb -0.39 0.35 0.09 0.00 -1.21 0.00 0.00 43.02 41.87 1n5a s PHE 70 CO 0.45 -0.61 0.04 0.99 -1.34 0.00 0.00 175.22 174.74 1n5a s THR 71 N -1.88 1.92 0.24 -4.49 2.01 -1.26 -1.20 115.64 110.99 1n5a s THR 71 Ca -0.08 -2.01 -0.30 0.00 0.31 0.00 0.00 61.69 59.61 1n5a s THR 71 Cb -0.01 -2.38 -0.10 0.00 0.01 0.00 0.00 72.50 70.03 1n5a s THR 71 CO 0.03 -0.53 1.39 -2.16 -0.69 0.00 0.00 174.62 172.66 1n5a s PRO 72 N 1.10 4.31 0.46 4.92 0.04 -1.26 -4.73 135.00 139.84 1n5a s PRO 72 Ca 0.08 2.23 0.05 0.00 0.04 0.00 0.00 61.00 63.40 1n5a s PRO 72 Cb -0.19 -3.13 -0.03 0.00 0.04 0.00 0.00 34.50 31.19 1n5a s PRO 72 CO -0.11 -0.35 0.14 0.95 0.04 0.00 0.00 177.00 177.67 1n5a s THR 73 N -0.08 1.87 -0.02 1.26 -4.23 -1.26 -0.02 115.64 113.17 1n5a s THR 73 Ca 0.58 -1.79 0.28 0.00 -1.18 0.00 0.00 61.69 59.58 1n5a s THR 73 Cb -0.40 -2.66 0.33 0.00 1.34 0.00 0.00 72.50 71.11 1n5a s THR 73 CO 0.43 0.00 1.84 1.05 -0.54 0.00 0.00 174.62 177.40 1n5a h GLU 74 N 1.36 0.00 0.04 3.99 9.09 -1.97 -3.34 114.58 123.76 1n5a h GLU 74 Ca -0.42 0.00 -0.35 0.00 0.05 0.00 0.00 59.36 58.64 1n5a h GLU 74 Cb 1.27 0.00 -0.05 0.00 -1.65 0.00 0.00 28.75 28.32 1n5a h GLU 74 CO 0.71 0.08 -2.08 -2.37 0.05 0.00 0.00 179.01 175.40 1n5a n THR 75 N -3.17 1.59 -1.94 -1.06 5.66 -1.26 -4.94 114.28 109.15 1n5a n THR 75 Ca 0.01 -0.73 -0.41 0.00 -3.05 0.00 0.00 64.05 59.87 1n5a n THR 75 Cb 0.40 -1.19 -0.02 0.00 -1.55 0.00 0.00 70.33 67.98 1n5a n THR 75 CO 0.00 0.00 0.00 -1.81 -3.05 0.00 0.00 175.07 170.21 1n5a s ASP 76 N -6.32 6.57 0.04 1.09 1.01 -1.25 -5.01 116.67 112.80 1n5a s ASP 76 Ca -0.16 2.77 0.06 0.00 0.71 0.00 0.00 52.55 55.93 1n5a s ASP 76 Cb 0.07 -2.63 -0.03 0.00 1.01 0.00 0.00 42.92 41.34 1n5a s ASP 76 CO 0.77 -0.76 -0.15 0.42 0.21 0.00 0.00 175.17 175.66 1n5a s THR 77 N -0.13 2.99 0.16 -1.27 -4.23 -1.26 -4.80 115.64 107.11 1n5a s THR 77 Ca 0.59 -1.13 0.11 0.00 -1.18 0.00 0.00 61.69 60.08 1n5a s THR 77 Cb -0.44 -2.28 -0.04 0.00 1.34 0.00 0.00 72.50 71.08 1n5a s THR 77 CO 0.46 0.32 -0.23 -0.31 -0.54 0.00 0.00 174.62 174.32 1n5a s TYR 78 N -0.97 2.36 0.27 3.99 1.51 -1.26 -0.46 117.35 122.79 1n5a s TYR 78 Ca 0.16 -0.34 -0.13 0.00 -1.01 0.00 0.00 57.07 55.75 1n5a s TYR 78 Cb -0.11 -1.22 0.00 0.00 -0.11 0.00 0.00 41.96 40.53 1n5a s TYR 78 CO 0.06 0.43 0.52 0.00 -1.11 0.00 0.00 175.55 175.46 1n5a s ALA 79 N -1.39 -0.25 -0.06 3.71 0.00 -0.41 -0.97 121.76 122.38 1n5a s ALA 79 Ca 0.18 -0.89 0.04 0.00 0.00 0.00 0.00 51.96 51.29 1n5a s ALA 79 Cb -0.09 1.03 0.00 0.00 0.00 0.00 0.00 23.12 24.07 1n5a s ALA 79 CO 0.09 -0.87 -0.17 0.00 0.00 0.00 0.00 175.76 174.80 1n5a s ARG 81 N 0.32 2.77 -0.10 0.00 3.52 0.43 -1.59 118.95 124.30 1n5a s ARG 81 Ca -0.11 -0.99 -0.00 0.00 -0.13 0.00 0.00 55.73 54.50 1n5a s ARG 81 Cb -0.15 -2.74 -0.03 0.00 -1.56 0.00 0.00 34.95 30.48 1n5a s ARG 81 CO 0.04 -0.34 -0.08 0.08 -0.81 0.00 0.00 175.30 174.19 1n5a s VAL 82 N 1.25 3.57 -0.10 7.11 1.01 0.25 -0.67 120.40 132.82 1n5a s VAL 82 Ca 0.00 -0.51 0.03 0.00 0.00 0.00 0.00 61.98 61.50 1n5a s VAL 82 Cb -0.16 -2.49 0.01 0.00 0.00 0.00 0.00 36.38 33.75 1n5a s VAL 82 CO -0.09 0.56 -0.19 -0.75 0.00 0.00 0.00 175.10 174.63 1n5a s LYS 83 N -0.36 2.57 -0.11 2.72 2.20 0.45 -1.17 119.74 126.04 1n5a s LYS 83 Ca 0.05 -0.70 -0.15 0.00 -0.36 0.00 0.00 55.97 54.81 1n5a s LYS 83 Cb -0.12 -2.04 0.04 0.00 -1.51 0.00 0.00 37.83 34.19 1n5a s LYS 83 CO 0.02 0.06 0.38 -1.58 -0.36 0.00 0.00 175.35 173.88 1n5a s HIS 84 N 0.63 -0.37 0.59 4.03 2.46 -1.26 -0.64 115.29 120.73 1n5a s HIS 84 Ca -0.13 0.85 0.29 0.00 0.47 0.00 0.00 55.06 56.53 1n5a s HIS 84 Cb -0.16 0.14 1.46 0.00 -0.13 0.00 0.00 32.58 33.89 1n5a s HIS 84 CO 0.04 -0.27 1.88 -0.44 -2.47 0.00 0.00 174.74 173.47 1n5a h ASP 85 N 5.00 0.00 0.63 9.88 3.32 -1.93 0.37 116.42 133.68 1n5a h ASP 85 Ca -0.27 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.78 1n5a h ASP 85 Cb 1.18 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.73 1n5a h ASP 85 CO 0.30 0.00 0.00 -1.54 -1.72 0.00 0.00 179.24 176.28 1n5a n SER 86 N -3.66 0.00 -4.13 6.45 3.41 -1.26 -4.73 113.62 109.69 1n5a n SER 86 Ca 0.08 0.36 -0.29 0.00 -0.26 0.00 0.00 58.87 58.77 1n5a n SER 86 Cb 0.68 -0.44 -0.17 0.00 -0.26 0.00 0.00 64.21 64.02 1n5a n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1n5a s MET 87 N -2.89 2.39 0.26 4.33 -1.94 0.12 -4.88 119.30 116.69 1n5a s MET 87 Ca 0.13 -0.67 -0.05 0.00 -1.71 0.00 0.00 55.69 53.39 1n5a s MET 87 Cb 0.14 -1.88 0.31 0.00 2.01 0.00 0.00 34.83 35.41 1n5a s MET 87 CO 0.36 0.13 1.92 0.00 -0.01 0.00 0.00 175.02 177.42 1n5a h ALA 88 N 6.77 1.32 -2.16 3.03 0.00 -1.85 -3.43 119.26 122.94 1n5a h ALA 88 Ca -0.25 -0.06 -0.55 0.00 0.00 0.00 0.00 54.91 54.05 1n5a h ALA 88 Cb 1.21 -0.38 -0.14 0.00 0.00 0.00 0.00 17.79 18.48 1n5a h ALA 88 CO 0.47 0.61 -0.73 -1.21 0.00 0.00 0.00 179.25 178.39 1n5a s GLU 89 N -6.08 1.58 0.30 0.00 0.41 -1.26 -5.08 118.70 108.57 1n5a s GLU 89 Ca -0.13 -1.74 -0.29 0.00 -0.41 0.00 0.00 54.97 52.40 1n5a s GLU 89 Cb 0.18 -1.51 -0.10 0.00 -1.78 0.00 0.00 34.13 30.93 1n5a s GLU 89 CO 0.82 0.23 1.20 -2.14 -0.49 0.00 0.00 175.26 174.88 1n5a s PRO 90 N -3.59 4.50 -0.10 0.39 0.02 -1.26 -4.86 135.00 130.10 1n5a s PRO 90 Ca 0.28 2.00 -0.12 0.00 0.02 0.00 0.00 61.00 63.17 1n5a s PRO 90 Cb -0.02 -3.14 -0.05 0.00 0.02 0.00 0.00 34.50 31.31 1n5a s PRO 90 CO 0.13 0.01 0.29 0.21 -0.33 0.00 0.00 177.00 177.31 1n5a s LYS 91 N -1.50 3.96 -0.12 5.54 2.20 -0.32 -4.90 119.74 124.58 1n5a s LYS 91 Ca 0.47 0.14 0.02 0.00 -0.36 0.00 0.00 55.97 56.24 1n5a s LYS 91 Cb -0.36 -3.30 -0.00 0.00 -1.51 0.00 0.00 37.83 32.66 1n5a s LYS 91 CO 0.46 0.51 -0.19 0.99 -0.36 0.00 0.00 175.35 176.76 1n5a s THR 92 N -0.38 2.49 -0.07 3.43 2.01 -1.26 -0.58 115.64 121.28 1n5a s THR 92 Ca 0.18 -0.86 0.04 0.00 0.31 0.00 0.00 61.69 61.37 1n5a s THR 92 Cb -0.14 -2.01 0.00 0.00 0.01 0.00 0.00 72.50 70.36 1n5a s THR 92 CO 0.07 0.54 -0.20 0.54 -0.69 0.00 0.00 174.62 174.88 1n5a s VAL 93 N 0.47 1.69 0.23 3.82 0.11 -0.62 -4.96 120.40 121.14 1n5a s VAL 93 Ca -0.13 -0.83 -0.19 0.00 -2.93 0.00 0.00 61.98 57.90 1n5a s VAL 93 Cb -0.17 -1.47 -0.08 0.00 -1.53 0.00 0.00 36.38 33.13 1n5a s VAL 93 CO 0.05 0.48 0.72 -0.31 -3.33 0.00 0.00 175.10 172.71 1n5a s TYR 94 N 0.26 3.63 0.36 1.54 1.51 -1.26 -0.89 117.35 122.50 1n5a s TYR 94 Ca -0.12 1.36 -0.27 0.00 -1.01 0.00 0.00 57.07 57.04 1n5a s TYR 94 Cb -0.15 -2.60 -0.09 0.00 -0.11 0.00 0.00 41.96 39.00 1n5a s TYR 94 CO 0.05 0.32 1.24 -0.46 -1.11 0.00 0.00 175.55 175.60 1n5a s TRP 95 N -1.55 3.06 -0.30 2.71 -0.00 -0.15 -4.85 118.94 117.86 1n5a s TRP 95 Ca 0.44 1.49 0.01 0.00 -0.00 0.00 0.00 56.10 58.03 1n5a s TRP 95 Cb -0.16 -3.55 0.09 0.00 -0.00 0.00 0.00 33.47 29.85 1n5a s TRP 95 CO 0.21 -1.61 0.04 0.34 -0.00 0.00 0.00 176.95 175.93 1n5a s ASP 96 N -0.77 4.21 0.58 5.86 -1.08 -1.26 -4.79 116.67 119.42 1n5a s ASP 96 Ca 0.52 -1.69 0.30 0.00 -0.52 0.00 0.00 52.55 51.17 1n5a s ASP 96 Cb -0.36 -1.19 1.43 0.00 -1.46 0.00 0.00 42.92 41.34 1n5a s ASP 96 CO 0.47 -0.36 1.83 0.08 0.52 0.00 0.00 175.17 177.70 1n5a h ARG 97 N 7.90 0.00 -0.00 4.34 0.11 -1.95 0.98 114.38 125.76 1n5a h ARG 97 Ca -0.11 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.97 1n5a h ARG 97 Cb 1.03 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.11 1n5a h ARG 97 CO 0.47 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.29 1n5a n ASP 98 N -3.82 0.14 0.00 0.08 9.92 -1.26 -4.77 116.55 116.84 1n5a n ASP 98 Ca 0.14 -1.06 0.00 0.00 -0.53 0.00 0.00 54.79 53.34 1n5a n ASP 98 Cb 0.87 -0.00 0.00 0.00 -0.64 0.00 0.00 41.12 41.35 1n5a n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56