#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 0.46 -0.16 9.51 -2.07 -1.26 -4.75 119.66 121.40 1n5a s GLN 2 Ca 0.00 -0.68 -0.05 0.00 -1.82 0.00 0.00 55.36 52.81 1n5a s GLN 2 Cb 0.00 -0.20 -0.03 0.00 -1.09 0.00 0.00 33.01 31.69 1n5a s GLN 2 CO 0.00 0.03 -0.00 0.15 -1.32 0.00 0.00 175.29 174.15 1n5a s LYS 3 N -1.45 3.70 0.01 9.60 1.02 -0.77 -4.95 119.74 126.91 1n5a s LYS 3 Ca -0.11 -0.45 -0.25 0.00 0.02 0.00 0.00 55.97 55.18 1n5a s LYS 3 Cb -0.09 -3.00 -0.05 0.00 -0.52 0.00 0.00 37.83 34.17 1n5a s LYS 3 CO 0.00 0.30 0.78 -0.08 -0.92 0.00 0.00 175.35 175.43 1n5a s THR 4 N 0.23 4.83 0.49 2.17 -1.32 -1.26 -2.33 115.64 118.45 1n5a s THR 4 Ca -0.00 1.64 -0.23 0.00 -1.21 0.00 0.00 61.69 61.89 1n5a s THR 4 Cb -0.13 -4.12 -0.06 0.00 -1.51 0.00 0.00 72.50 66.67 1n5a s THR 4 CO 0.02 0.31 1.32 -2.16 -2.21 0.00 0.00 174.62 171.90 1n5a s PRO 5 N 0.31 3.47 -0.17 7.08 0.04 -1.26 -4.68 135.00 139.78 1n5a s PRO 5 Ca 0.40 2.16 -0.05 0.00 0.04 0.00 0.00 61.00 63.55 1n5a s PRO 5 Cb -0.20 -2.42 -0.03 0.00 0.04 0.00 0.00 34.50 31.89 1n5a s PRO 5 CO 0.22 -0.90 0.01 -0.65 0.04 0.00 0.00 177.00 175.72 1n5a s GLN 6 N -2.70 3.79 -0.02 4.56 -1.52 -0.46 -4.96 119.66 118.35 1n5a s GLN 6 Ca 0.66 -0.45 0.02 0.00 -1.95 0.00 0.00 55.36 53.64 1n5a s GLN 6 Cb -0.38 -3.07 -0.03 0.00 -0.22 0.00 0.00 33.01 29.30 1n5a s GLN 6 CO 0.47 0.21 -0.04 0.42 -0.25 0.00 0.00 175.29 176.10 1n5a s ILE 7 N 0.49 3.87 -0.04 1.08 1.09 -1.26 -1.89 121.20 124.54 1n5a s ILE 7 Ca -0.00 -0.63 0.01 0.00 -1.10 0.00 0.00 60.65 58.92 1n5a s ILE 7 Cb -0.14 -2.68 0.02 0.00 -1.06 0.00 0.00 42.46 38.61 1n5a s ILE 7 CO 0.02 0.44 -0.03 -1.10 -0.10 0.00 0.00 174.94 174.17 1n5a s GLN 8 N -1.33 0.62 -0.23 2.79 -0.21 -0.10 -4.97 119.66 116.24 1n5a s GLN 8 Ca 0.17 -0.03 0.01 0.00 0.02 0.00 0.00 55.36 55.53 1n5a s GLN 8 Cb -0.11 -0.71 0.03 0.00 1.00 0.00 0.00 33.01 33.22 1n5a s GLN 8 CO 0.07 -0.11 -0.13 0.08 -2.12 0.00 0.00 175.29 173.08 1n5a s VAL 9 N 1.01 2.35 0.14 1.09 1.01 -1.26 -0.47 120.40 124.27 1n5a s VAL 9 Ca -0.10 -1.19 -0.17 0.00 0.00 0.00 0.00 61.98 60.52 1n5a s VAL 9 Cb -0.14 -2.19 0.04 0.00 0.00 0.00 0.00 36.38 34.09 1n5a s VAL 9 CO -0.01 0.25 0.44 -0.72 0.00 0.00 0.00 175.10 175.06 1n5a s TYR 10 N 1.24 -0.20 0.27 5.22 1.13 -0.10 -4.33 117.35 120.58 1n5a s TYR 10 Ca -0.01 -0.11 -0.06 0.00 -1.41 0.00 0.00 57.07 55.47 1n5a s TYR 10 Cb -0.16 0.31 -0.06 0.00 -1.10 0.00 0.00 41.96 40.94 1n5a s TYR 10 CO -0.08 -0.76 0.55 -1.54 -2.51 0.00 0.00 175.55 171.21 1n5a s SER 11 N -2.82 6.49 0.17 -0.18 1.04 -1.26 0.17 113.70 117.31 1n5a s SER 11 Ca 0.04 0.77 -0.05 0.00 0.48 0.00 0.00 55.95 57.20 1n5a s SER 11 Cb 0.01 -2.17 0.05 0.00 0.10 0.00 0.00 66.02 64.02 1n5a s SER 11 CO -0.10 -0.16 1.46 -0.09 0.98 0.00 0.00 173.24 175.34 1n5a h ARG 12 N 1.95 0.60 -6.34 4.02 2.43 -1.50 -3.45 114.38 112.09 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 1.18 0.06 -0.14 0.00 -0.42 0.00 0.00 29.97 30.65 1n5a h ARG 12 CO 0.67 1.02 -0.75 -1.01 -1.51 0.00 0.00 179.97 178.39 1n5a s HIS 13 N -3.93 2.41 0.20 2.20 3.76 -1.26 -5.05 115.29 113.62 1n5a s HIS 13 Ca -0.08 -0.30 -0.33 0.00 -0.15 0.00 0.00 55.06 54.20 1n5a s HIS 13 Cb 0.11 -1.10 -0.13 0.00 1.11 0.00 0.00 32.58 32.56 1n5a s HIS 13 CO 0.85 0.62 1.57 -0.35 -0.85 0.00 0.00 174.74 176.59 1n5a n PRO 14 N -0.36 2.30 -2.31 8.40 -0.04 -1.26 -4.90 135.00 136.83 1n5a n PRO 14 Ca -0.08 0.83 -0.36 0.00 -0.04 0.00 0.00 63.50 63.85 1n5a n PRO 14 Cb 0.58 -2.59 -0.01 0.00 -0.04 0.00 0.00 33.50 31.44 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 0.53 3.70 -0.21 0.54 0.04 -1.26 -5.04 135.00 133.31 1n5a s PRO 15 Ca 0.74 1.67 -0.11 0.00 0.04 0.00 0.00 61.00 63.34 1n5a s PRO 15 Cb -0.62 -2.29 0.07 0.00 0.04 0.00 0.00 34.50 31.69 1n5a s PRO 15 CO 0.40 -0.57 0.50 -2.00 0.04 0.00 0.00 177.00 175.37 1n5a s GLU 16 N -2.87 0.49 0.12 4.56 2.12 -1.26 -5.12 118.70 116.75 1n5a s GLU 16 Ca 0.66 0.94 -0.31 0.00 0.36 0.00 0.00 54.97 56.61 1n5a s GLU 16 Cb -0.26 0.04 -0.09 0.00 0.26 0.00 0.00 34.13 34.09 1n5a s GLU 16 CO 0.31 -0.16 1.58 -0.80 -0.54 0.00 0.00 175.26 175.65 1n5a s ASN 17 N 1.52 6.62 0.00 -1.70 0.01 -1.26 -2.19 114.94 117.94 1n5a s ASN 17 Ca -0.09 2.53 0.00 0.00 -0.71 0.00 0.00 52.86 54.59 1n5a s ASN 17 Cb -0.07 -2.58 0.00 0.00 0.41 0.00 0.00 41.25 39.00 1n5a s ASN 17 CO -0.15 -0.83 0.00 0.61 -1.51 0.00 0.00 177.10 175.22 1n5a n GLY 18 N 3.82 3.42 3.66 0.66 0.00 0.61 -4.98 105.19 112.38 1n5a n GLY 18 Ca 0.14 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.86 4.20 0.43 1.61 2.20 -0.93 -4.95 119.74 121.44 1n5a s LYS 19 Ca 0.00 0.48 -0.24 0.00 -0.36 0.00 0.00 55.97 55.85 1n5a s LYS 19 Cb 0.00 -3.56 -0.11 0.00 -1.51 0.00 0.00 37.83 32.65 1n5a s LYS 19 CO 0.00 -0.17 0.90 -2.30 -0.36 0.00 0.00 175.35 173.42 1n5a n PRO 20 N 4.83 1.12 -3.83 4.03 -0.02 -1.26 -4.29 135.00 135.59 1n5a n PRO 20 Ca -0.04 0.41 -0.05 0.00 -2.02 0.00 0.00 63.50 61.80 1n5a n PRO 20 Cb 0.50 -1.91 0.01 0.00 -0.02 0.00 0.00 33.50 32.08 1n5a n PRO 20 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 1n5a s ASN 21 N -0.82 -0.07 -0.04 2.55 3.84 -0.67 -5.01 114.94 114.71 1n5a s ASN 21 Ca 0.64 -0.73 0.04 0.00 0.21 0.00 0.00 52.86 53.02 1n5a s ASN 21 Cb -0.56 0.62 -0.00 0.00 -0.55 0.00 0.00 41.25 40.76 1n5a s ASN 21 CO 0.56 -1.21 -0.15 -0.63 -2.79 0.00 0.00 177.10 172.88 1n5a s ILE 22 N -2.71 1.29 -0.16 -5.21 1.01 -1.26 -0.84 121.20 113.32 1n5a s ILE 22 Ca 0.16 -0.63 -0.05 0.00 0.00 0.00 0.00 60.65 60.12 1n5a s ILE 22 Cb -0.03 -1.12 -0.03 0.00 0.01 0.00 0.00 42.46 41.28 1n5a s ILE 22 CO 0.06 0.38 0.01 -0.22 0.00 0.00 0.00 174.94 175.18 1n5a s LEU 23 N 0.13 3.55 -0.09 2.97 2.96 -0.55 -1.13 118.68 126.52 1n5a s LEU 23 Ca -0.05 -0.00 -0.02 0.00 -0.22 0.00 0.00 54.13 53.84 1n5a s LEU 23 Cb -0.11 -1.87 -0.03 0.00 0.50 0.00 0.00 46.19 44.67 1n5a s LEU 23 CO 0.02 0.19 0.00 0.20 -1.32 0.00 0.00 176.35 175.44 1n5a s ASN 24 N 0.24 5.22 -0.40 3.68 0.01 0.44 -1.94 114.94 122.20 1n5a s ASN 24 Ca 0.01 0.13 0.02 0.00 -0.71 0.00 0.00 52.86 52.31 1n5a s ASN 24 Cb -0.13 -1.49 0.11 0.00 0.41 0.00 0.00 41.25 40.15 1n5a s ASN 24 CO 0.02 0.37 0.15 0.00 -1.51 0.00 0.00 177.10 176.12 1n5a s TYR 26 N 0.74 3.32 -0.23 0.00 5.04 0.38 -1.57 117.35 125.02 1n5a s TYR 26 Ca 0.11 0.96 0.01 0.00 -2.44 0.00 0.00 57.07 55.72 1n5a s TYR 26 Cb -0.21 -2.90 0.04 0.00 0.35 0.00 0.00 41.96 39.24 1n5a s TYR 26 CO -0.06 -0.30 -0.13 0.08 -1.34 0.00 0.00 175.55 173.80 1n5a s VAL 27 N 2.43 2.30 0.44 3.14 1.01 -0.59 -0.92 120.40 128.22 1n5a s VAL 27 Ca 0.30 -1.28 0.03 0.00 0.00 0.00 0.00 61.98 61.03 1n5a s VAL 27 Cb -0.16 -2.19 -0.03 0.00 0.00 0.00 0.00 36.38 34.00 1n5a s VAL 27 CO 0.09 0.20 0.06 0.42 0.00 0.00 0.00 175.10 175.87 1n5a s THR 28 N 1.21 1.00 -1.67 3.92 -4.23 -0.79 -1.11 115.64 113.98 1n5a s THR 28 Ca -0.02 -2.00 -0.00 0.00 -1.18 0.00 0.00 61.69 58.49 1n5a s THR 28 Cb -0.17 -2.36 0.00 0.00 1.34 0.00 0.00 72.50 71.31 1n5a s THR 28 CO -0.07 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.01 1n5a n GLN 29 N -1.04 -1.79 -4.09 3.99 3.00 -1.01 -1.35 117.38 115.08 1n5a n GLN 29 Ca -0.11 0.94 -0.24 0.00 -0.01 0.00 0.00 57.00 57.59 1n5a n GLN 29 Cb 0.66 -5.60 -0.07 0.00 0.00 0.00 0.00 30.24 25.23 1n5a n GLN 29 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.06 176.47 1n5a s PHE 30 N -2.97 2.65 -0.29 1.08 -0.71 -1.08 -4.29 117.98 112.37 1n5a s PHE 30 Ca 0.00 -0.49 -0.22 0.00 -1.04 0.00 0.00 56.93 55.19 1n5a s PHE 30 Cb -0.00 -1.81 0.14 0.00 -1.21 0.00 0.00 43.02 40.14 1n5a s PHE 30 CO 0.00 0.25 1.09 -1.58 -1.34 0.00 0.00 175.22 173.64 1n5a s HIS 31 N -2.51 -0.42 1.03 3.49 2.46 -0.99 -0.74 115.29 117.61 1n5a s HIS 31 Ca 0.40 0.95 -0.16 0.00 0.47 0.00 0.00 55.06 56.71 1n5a s HIS 31 Cb 0.00 0.36 0.21 0.00 -0.13 0.00 0.00 32.58 33.03 1n5a s HIS 31 CO 0.23 -0.21 1.20 -1.25 -2.47 0.00 0.00 174.74 172.24 1n5a s PRO 32 N 0.59 0.12 0.24 2.88 0.05 -1.26 -1.85 135.00 135.77 1n5a s PRO 32 Ca -0.01 -0.10 0.23 0.00 0.05 0.00 0.00 61.00 61.18 1n5a s PRO 32 Cb -0.04 -1.76 0.96 0.00 0.05 0.00 0.00 34.50 33.71 1n5a s PRO 32 CO -0.11 -2.81 1.69 -0.35 0.05 0.00 0.00 177.00 175.47 1n5a n PRO 33 N -4.12 0.18 -2.14 0.56 -0.04 -1.26 -4.70 135.00 123.48 1n5a n PRO 33 Ca 0.12 0.42 -0.42 0.00 -0.04 0.00 0.00 63.50 63.58 1n5a n PRO 33 Cb 0.59 -1.85 -0.03 0.00 -0.04 0.00 0.00 33.50 32.18 1n5a n PRO 33 CO 0.00 0.00 0.00 -1.58 -0.04 0.00 0.00 175.50 173.88 1n5a s HIS 34 N -3.31 2.52 -0.14 0.54 2.46 -1.26 -4.99 115.29 111.12 1n5a s HIS 34 Ca 0.04 0.58 -0.16 0.00 0.47 0.00 0.00 55.06 55.99 1n5a s HIS 34 Cb 0.09 -3.76 0.04 0.00 -0.13 0.00 0.00 32.58 28.82 1n5a s HIS 34 CO 0.37 -2.97 0.44 -1.50 -2.47 0.00 0.00 174.74 168.61 1n5a s ILE 35 N 3.08 0.01 -0.22 0.89 2.07 -1.26 -4.56 121.20 121.21 1n5a s ILE 35 Ca 0.67 -0.06 -0.07 0.00 -1.41 0.00 0.00 60.65 59.78 1n5a s ILE 35 Cb -0.32 -0.64 -0.03 0.00 0.13 0.00 0.00 42.46 41.60 1n5a s ILE 35 CO 0.27 -0.03 0.05 -1.61 -1.91 0.00 0.00 174.94 171.71 1n5a s GLU 36 N -0.03 3.72 -0.05 3.50 2.02 -0.42 -4.98 118.70 122.46 1n5a s GLU 36 Ca -0.02 -0.46 0.06 0.00 0.02 0.00 0.00 54.97 54.57 1n5a s GLU 36 Cb -0.03 -3.24 -0.01 0.00 0.10 0.00 0.00 34.13 30.94 1n5a s GLU 36 CO 0.02 -0.03 -0.24 0.42 0.02 0.00 0.00 175.26 175.45 1n5a s ILE 37 N 1.17 1.94 0.01 -1.63 1.01 -1.26 -0.50 121.20 121.94 1n5a s ILE 37 Ca 0.04 -1.01 0.00 0.00 0.00 0.00 0.00 60.65 59.68 1n5a s ILE 37 Cb -0.14 -1.63 -0.01 0.00 0.01 0.00 0.00 42.46 40.69 1n5a s ILE 37 CO 0.03 0.54 -0.02 -1.58 0.00 0.00 0.00 174.94 173.91 1n5a s GLN 38 N -0.23 0.15 0.05 2.79 0.74 -0.24 -4.98 119.66 117.94 1n5a s GLN 38 Ca -0.01 -0.20 0.08 0.00 0.05 0.00 0.00 55.36 55.29 1n5a s GLN 38 Cb -0.12 -0.05 -0.03 0.00 1.10 0.00 0.00 33.01 33.91 1n5a s GLN 38 CO 0.02 0.01 -0.22 -1.64 -0.55 0.00 0.00 175.29 172.91 1n5a s MET 39 N -0.42 1.92 0.05 1.67 -1.94 -1.26 0.14 119.30 119.47 1n5a s MET 39 Ca -0.04 -1.06 0.05 0.00 -1.71 0.00 0.00 55.69 52.93 1n5a s MET 39 Cb -0.03 -2.09 -0.03 0.00 2.01 0.00 0.00 34.83 34.70 1n5a s MET 39 CO -0.00 0.52 -0.14 -0.51 -0.01 0.00 0.00 175.02 174.88 1n5a s LEU 40 N -1.41 2.22 -0.15 -0.03 1.43 0.90 -1.20 118.68 120.43 1n5a s LEU 40 Ca 0.14 -0.53 0.01 0.00 -1.03 0.00 0.00 54.13 52.71 1n5a s LEU 40 Cb -0.10 -0.56 0.02 0.00 0.03 0.00 0.00 46.19 45.57 1n5a s LEU 40 CO 0.04 -0.02 -0.16 -0.75 0.23 0.00 0.00 176.35 175.70 1n5a s LYS 41 N -1.42 2.45 -1.69 1.70 2.20 0.11 -2.22 119.74 120.88 1n5a s LYS 41 Ca -0.00 -0.62 -0.13 0.00 -0.36 0.00 0.00 55.97 54.86 1n5a s LYS 41 Cb -0.09 -2.20 0.12 0.00 -1.51 0.00 0.00 37.83 34.16 1n5a s LYS 41 CO 0.02 -0.22 0.43 0.09 -0.36 0.00 0.00 175.35 175.31 1n5a n ASN 42 N 4.70 -1.07 0.00 1.43 3.02 0.01 -0.29 115.26 123.06 1n5a n ASN 42 Ca -0.18 -1.18 0.00 0.00 -0.03 0.00 0.00 54.58 53.19 1n5a n ASN 42 Cb 0.50 -1.99 0.00 0.00 -0.61 0.00 0.00 39.78 37.68 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 -1.71 2.51 3.87 7.41 0.00 -1.26 -5.01 105.19 110.99 1n5a n GLY 43 Ca -0.08 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.47 3.26 -0.00 1.61 2.20 0.61 -5.02 119.74 121.93 1n5a s LYS 44 Ca 0.00 -0.51 -0.30 0.00 -0.36 0.00 0.00 55.97 54.80 1n5a s LYS 44 Cb 0.00 -2.94 -0.06 0.00 -1.51 0.00 0.00 37.83 33.31 1n5a s LYS 44 CO 0.00 0.60 1.59 0.21 -0.36 0.00 0.00 175.35 177.40 1n5a s LYS 45 N -2.41 4.21 0.02 4.03 2.20 -1.26 0.08 119.74 126.62 1n5a s LYS 45 Ca 0.32 2.18 -0.30 0.00 -0.36 0.00 0.00 55.97 57.81 1n5a s LYS 45 Cb -0.13 -3.77 -0.05 0.00 -1.51 0.00 0.00 37.83 32.38 1n5a s LYS 45 CO 0.25 -0.75 1.18 0.42 -0.36 0.00 0.00 175.35 176.09 1n5a s ILE 46 N 3.23 4.18 0.03 5.43 1.01 -0.34 -4.87 121.20 129.86 1n5a s ILE 46 Ca 0.71 1.55 -0.19 0.00 0.00 0.00 0.00 60.65 62.73 1n5a s ILE 46 Cb -0.35 -4.00 -0.10 0.00 0.01 0.00 0.00 42.46 38.02 1n5a s ILE 46 CO 0.30 0.09 1.27 1.55 0.00 0.00 0.00 174.94 178.14 1n5a h PRO 47 N 6.98 -0.65 -4.80 2.79 0.13 -1.93 -3.41 132.00 131.11 1n5a h PRO 47 Ca -0.40 0.04 -0.69 0.00 -0.87 0.00 0.00 66.00 64.09 1n5a h PRO 47 Cb 1.20 0.15 -0.19 0.00 0.13 0.00 0.00 31.00 32.29 1n5a h PRO 47 CO 0.82 -0.44 0.18 0.21 -0.23 0.00 0.00 178.00 178.55 1n5a s LYS 48 N -4.45 3.05 -0.14 0.86 2.47 -1.26 -5.00 119.74 115.27 1n5a s LYS 48 Ca -0.10 -1.25 0.00 0.00 -1.56 0.00 0.00 55.97 53.06 1n5a s LYS 48 Cb 0.01 -4.26 0.02 0.00 -1.46 0.00 0.00 37.83 32.14 1n5a s LYS 48 CO 0.30 -1.59 -0.13 0.08 0.16 0.00 0.00 175.35 174.17 1n5a s VAL 49 N 2.90 1.46 0.64 4.02 1.01 -1.26 -4.72 120.40 124.44 1n5a s VAL 49 Ca 0.13 -0.57 -0.15 0.00 0.00 0.00 0.00 61.98 61.40 1n5a s VAL 49 Cb -0.23 -1.38 -0.01 0.00 0.00 0.00 0.00 36.38 34.76 1n5a s VAL 49 CO 0.07 0.44 1.09 -1.61 0.00 0.00 0.00 175.10 175.08 1n5a s GLU 50 N 1.48 3.01 -0.16 2.72 0.41 -0.48 -4.91 118.70 120.76 1n5a s GLU 50 Ca 0.04 1.29 -0.06 0.00 -0.41 0.00 0.00 54.97 55.82 1n5a s GLU 50 Cb -0.13 -1.99 0.07 0.00 -1.78 0.00 0.00 34.13 30.31 1n5a s GLU 50 CO -0.09 -1.07 0.35 1.41 -0.49 0.00 0.00 175.26 175.36 1n5a s MET 51 N -4.15 0.26 0.85 1.61 1.75 -1.26 -2.37 119.30 115.97 1n5a s MET 51 Ca 0.65 0.87 -0.11 0.00 -1.25 0.00 0.00 55.69 55.84 1n5a s MET 51 Cb -0.18 0.12 0.10 0.00 2.84 0.00 0.00 34.83 37.71 1n5a s MET 51 CO 0.41 -0.25 1.09 -1.54 -0.65 0.00 0.00 175.02 174.08 1n5a s SER 52 N 2.31 3.92 0.72 1.11 1.04 -0.80 -5.00 113.70 117.00 1n5a s SER 52 Ca -0.02 1.56 -0.11 0.00 0.48 0.00 0.00 55.95 57.86 1n5a s SER 52 Cb -0.11 -2.26 0.02 0.00 0.10 0.00 0.00 66.02 63.77 1n5a s SER 52 CO -0.11 -2.36 1.07 -1.81 0.98 0.00 0.00 173.24 171.01 1n5a s ASP 53 N -3.48 5.19 0.28 7.02 1.01 -1.26 -4.69 116.67 120.74 1n5a s ASP 53 Ca 0.62 1.51 -0.30 0.00 0.71 0.00 0.00 52.55 55.09 1n5a s ASP 53 Cb -0.17 -2.36 -0.13 0.00 1.01 0.00 0.00 42.92 41.28 1n5a s ASP 53 CO 0.56 -1.55 1.47 1.15 0.21 0.00 0.00 175.17 177.01 1n5a n MET 54 N -3.19 2.32 -3.92 8.23 0.00 -1.26 -4.88 117.12 114.43 1n5a n MET 54 Ca 0.07 0.82 -0.09 0.00 0.00 0.00 0.00 57.70 58.51 1n5a n MET 54 Cb 0.54 -2.52 -0.09 0.00 0.00 0.00 0.00 33.22 31.16 1n5a n MET 54 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 175.97 174.85 1n5a s SER 55 N 0.28 0.18 0.07 3.17 0.01 -1.22 -5.05 113.70 111.15 1n5a s SER 55 Ca 0.65 -0.62 0.02 0.00 1.31 0.00 0.00 55.95 57.31 1n5a s SER 55 Cb -0.58 0.27 -0.03 0.00 0.21 0.00 0.00 66.02 65.89 1n5a s SER 55 CO 0.51 -0.61 -0.07 0.72 0.41 0.00 0.00 173.24 174.21 1n5a s PHE 56 N -3.23 0.76 0.57 2.43 -0.12 -1.26 -1.55 117.98 115.59 1n5a s PHE 56 Ca 0.00 -0.73 -0.03 0.00 -0.05 0.00 0.00 56.93 56.13 1n5a s PHE 56 Cb 0.02 -0.45 0.02 0.00 -0.63 0.00 0.00 43.02 41.98 1n5a s PHE 56 CO -0.07 -0.13 0.84 -1.12 -0.05 0.00 0.00 175.22 174.68 1n5a s SER 57 N -2.35 5.42 0.00 1.98 0.01 0.23 -4.91 113.70 114.08 1n5a s SER 57 Ca 0.01 0.39 0.01 0.00 1.31 0.00 0.00 55.95 57.68 1n5a s SER 57 Cb -0.02 -1.35 0.05 0.00 0.21 0.00 0.00 66.02 64.91 1n5a s SER 57 CO -0.03 -1.10 1.02 2.29 0.41 0.00 0.00 173.24 175.83 1n5a n LYS 58 N -2.48 0.00 -0.32 12.44 2.85 -1.26 0.74 118.16 130.13 1n5a n LYS 58 Ca 0.05 0.46 0.11 0.00 -1.05 0.00 0.00 58.31 57.89 1n5a n LYS 58 Cb 0.59 -1.50 0.30 0.00 -0.65 0.00 0.00 35.03 33.76 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 -1.48 3.67 0.00 -5.58 5.75 -1.26 -4.94 116.55 112.72 1n5a n ASP 59 Ca 0.00 -1.99 0.00 0.00 -0.01 0.00 0.00 54.79 52.79 1n5a n ASP 59 Cb 0.01 -0.43 0.00 0.00 -1.03 0.00 0.00 41.12 39.68 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 1.53 0.00 -3.23 2.11 5.03 0.23 -5.04 117.44 118.06 1n5a n TRP 60 Ca 0.23 0.00 -0.32 0.00 3.03 0.00 0.00 57.50 60.44 1n5a n TRP 60 Cb 0.59 0.00 -0.06 0.00 -1.03 0.00 0.00 31.31 30.81 1n5a n TRP 60 CO 0.00 0.00 0.00 -1.54 -0.03 0.00 0.00 177.69 176.12 1n5a s SER 61 N -3.13 6.69 0.30 -0.99 1.04 -1.25 -4.75 113.70 111.60 1n5a s SER 61 Ca 0.00 1.12 -0.04 0.00 0.48 0.00 0.00 55.95 57.51 1n5a s SER 61 Cb 0.00 -2.31 -0.05 0.00 0.10 0.00 0.00 66.02 63.76 1n5a s SER 61 CO 0.00 -0.17 0.55 -0.36 0.98 0.00 0.00 173.24 174.24 1n5a s PHE 62 N -1.94 3.48 -0.04 5.02 0.08 0.08 -0.60 117.98 124.05 1n5a s PHE 62 Ca 0.51 0.58 -0.09 0.00 0.12 0.00 0.00 56.93 58.06 1n5a s PHE 62 Cb -0.11 -2.06 0.02 0.00 -0.57 0.00 0.00 43.02 40.30 1n5a s PHE 62 CO 0.20 0.17 0.21 1.52 -0.10 0.00 0.00 175.22 177.22 1n5a s TYR 63 N -2.12 -0.14 0.08 0.36 1.13 -0.59 -2.40 117.35 113.67 1n5a s TYR 63 Ca 0.43 0.30 0.05 0.00 -1.41 0.00 0.00 57.07 56.44 1n5a s TYR 63 Cb -0.11 0.04 -0.03 0.00 -1.10 0.00 0.00 41.96 40.77 1n5a s TYR 63 CO 0.31 -0.22 -0.14 0.42 -2.51 0.00 0.00 175.55 173.41 1n5a s ILE 64 N -0.63 1.10 -0.19 -3.49 -1.09 -0.26 -3.41 121.20 113.22 1n5a s ILE 64 Ca -0.07 -1.37 -0.01 0.00 -2.23 0.00 0.00 60.65 56.97 1n5a s ILE 64 Cb -0.04 -1.12 0.01 0.00 -1.58 0.00 0.00 42.46 39.72 1n5a s ILE 64 CO 0.01 -0.28 -0.13 -0.22 -1.23 0.00 0.00 174.94 173.09 1n5a s LEU 65 N -1.87 2.48 0.06 2.97 2.96 -1.26 -1.55 118.68 122.47 1n5a s LEU 65 Ca -0.01 -0.52 0.03 0.00 -0.22 0.00 0.00 54.13 53.42 1n5a s LEU 65 Cb -0.09 -1.59 -0.04 0.00 0.50 0.00 0.00 46.19 44.97 1n5a s LEU 65 CO 0.02 0.01 0.02 0.00 -1.32 0.00 0.00 176.35 175.08 1n5a s ALA 66 N 1.28 3.37 0.13 5.97 0.00 -0.61 -1.91 121.76 129.99 1n5a s ALA 66 Ca 0.04 -1.04 -0.17 0.00 0.00 0.00 0.00 51.96 50.79 1n5a s ALA 66 Cb -0.14 -1.31 0.04 0.00 0.00 0.00 0.00 23.12 21.71 1n5a s ALA 66 CO -0.07 0.70 0.43 -3.38 0.00 0.00 0.00 175.76 173.44 1n5a s HIS 67 N -1.27 -0.23 0.11 0.00 -3.43 -1.00 -0.26 115.29 109.21 1n5a s HIS 67 Ca 0.25 -0.08 -0.19 0.00 -0.80 0.00 0.00 55.06 54.25 1n5a s HIS 67 Cb -0.12 0.30 0.04 0.00 -1.43 0.00 0.00 32.58 31.38 1n5a s HIS 67 CO 0.17 -0.73 0.46 -0.08 -2.00 0.00 0.00 174.74 172.55 1n5a s THR 68 N -3.80 0.05 0.26 -5.38 -1.32 -0.82 -1.38 115.64 103.25 1n5a s THR 68 Ca 0.03 -0.40 -0.30 0.00 -1.21 0.00 0.00 61.69 59.82 1n5a s THR 68 Cb 0.01 -1.08 -0.09 0.00 -1.51 0.00 0.00 72.50 69.83 1n5a s THR 68 CO -0.11 -0.22 1.28 -1.61 -2.21 0.00 0.00 174.62 171.75 1n5a s GLU 69 N -3.40 4.41 0.02 7.08 0.41 -1.26 -1.48 118.70 124.48 1n5a s GLU 69 Ca 0.00 2.08 -0.27 0.00 -0.41 0.00 0.00 54.97 56.38 1n5a s GLU 69 Cb 0.01 -3.15 0.06 0.00 -1.78 0.00 0.00 34.13 29.27 1n5a s GLU 69 CO -0.09 -0.17 0.61 -0.59 -0.49 0.00 0.00 175.26 174.54 1n5a s PHE 70 N -0.52 -0.56 -0.33 1.61 -0.71 -0.02 -4.86 117.98 112.58 1n5a s PHE 70 Ca 0.52 0.79 0.03 0.00 -1.04 0.00 0.00 56.93 57.23 1n5a s PHE 70 Cb -0.37 0.41 0.10 0.00 -1.21 0.00 0.00 43.02 41.95 1n5a s PHE 70 CO 0.44 -0.66 0.06 0.99 -1.34 0.00 0.00 175.22 174.71 1n5a s THR 71 N -2.00 2.00 0.35 -4.49 2.01 -1.26 -1.66 115.64 110.59 1n5a s THR 71 Ca -0.07 -2.14 -0.28 0.00 0.31 0.00 0.00 61.69 59.50 1n5a s THR 71 Cb -0.01 -2.48 -0.11 0.00 0.01 0.00 0.00 72.50 69.92 1n5a s THR 71 CO 0.02 -0.60 1.39 -2.16 -0.69 0.00 0.00 174.62 172.59 1n5a s PRO 72 N 1.05 4.24 0.36 4.92 0.04 -1.26 -4.76 135.00 139.59 1n5a s PRO 72 Ca 0.10 2.39 0.06 0.00 0.04 0.00 0.00 61.00 63.59 1n5a s PRO 72 Cb -0.19 -3.02 -0.07 0.00 0.04 0.00 0.00 34.50 31.26 1n5a s PRO 72 CO -0.11 -0.36 0.01 0.95 0.04 0.00 0.00 177.00 177.53 1n5a s THR 73 N -1.11 1.71 0.10 1.26 -4.23 -1.26 -0.29 115.64 111.82 1n5a s THR 73 Ca 0.51 -2.03 0.23 0.00 -1.18 0.00 0.00 61.69 59.21 1n5a s THR 73 Cb -0.43 -2.83 0.21 0.00 1.34 0.00 0.00 72.50 70.79 1n5a s THR 73 CO 0.58 -0.06 1.78 1.05 -0.54 0.00 0.00 174.62 177.43 1n5a h GLU 74 N 1.97 0.00 0.12 3.99 9.09 -1.96 -3.34 114.58 124.44 1n5a h GLU 74 Ca -0.42 0.00 -0.34 0.00 0.05 0.00 0.00 59.36 58.65 1n5a h GLU 74 Cb 1.24 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 28.33 1n5a h GLU 74 CO 0.75 0.26 -1.81 1.15 0.05 0.00 0.00 179.01 179.40 1n5a h THR 75 N 0.00 0.82 -3.13 -1.06 2.02 -2.00 -3.47 112.91 106.09 1n5a h THR 75 Ca -0.00 -2.52 -0.53 0.00 0.77 0.00 0.00 66.41 64.13 1n5a h THR 75 Cb 0.83 2.59 0.04 0.00 -1.74 0.00 0.00 68.15 69.86 1n5a h THR 75 CO 0.03 0.81 0.75 -1.81 0.37 0.00 0.00 175.52 175.67 1n5a s ASP 76 N -6.92 6.75 -0.08 4.18 1.01 -1.26 -5.03 116.67 115.33 1n5a s ASP 76 Ca -0.16 2.47 0.01 0.00 0.71 0.00 0.00 52.55 55.58 1n5a s ASP 76 Cb 0.07 -2.60 -0.03 0.00 1.01 0.00 0.00 42.92 41.37 1n5a s ASP 76 CO 0.81 -0.67 -0.07 0.42 0.21 0.00 0.00 175.17 175.87 1n5a s THR 77 N 0.66 3.68 0.14 -1.27 -4.23 -1.26 -4.77 115.64 108.59 1n5a s THR 77 Ca 0.63 -0.48 0.08 0.00 -1.18 0.00 0.00 61.69 60.73 1n5a s THR 77 Cb -0.39 -2.51 -0.04 0.00 1.34 0.00 0.00 72.50 70.90 1n5a s THR 77 CO 0.35 0.59 -0.09 -0.31 -0.54 0.00 0.00 174.62 174.61 1n5a s TYR 78 N -0.67 2.70 0.24 3.99 1.51 -1.26 -0.81 117.35 123.05 1n5a s TYR 78 Ca 0.10 -0.18 -0.18 0.00 -1.01 0.00 0.00 57.07 55.80 1n5a s TYR 78 Cb -0.11 -1.37 0.02 0.00 -0.11 0.00 0.00 41.96 40.39 1n5a s TYR 78 CO 0.02 0.47 0.59 0.00 -1.11 0.00 0.00 175.55 175.51 1n5a s ALA 79 N -1.45 -0.86 -0.04 3.71 0.00 -0.94 -0.47 121.76 121.70 1n5a s ALA 79 Ca 0.23 -0.43 0.03 0.00 0.00 0.00 0.00 51.96 51.80 1n5a s ALA 79 Cb -0.10 0.92 0.00 0.00 0.00 0.00 0.00 23.12 23.94 1n5a s ALA 79 CO 0.15 -0.91 -0.14 0.00 0.00 0.00 0.00 175.76 174.86 1n5a s ARG 81 N 0.21 2.26 -0.01 0.00 3.52 0.37 -1.26 118.95 124.03 1n5a s ARG 81 Ca -0.06 -0.55 0.03 0.00 -0.13 0.00 0.00 55.73 55.03 1n5a s ARG 81 Cb -0.12 -2.07 -0.03 0.00 -1.56 0.00 0.00 34.95 31.18 1n5a s ARG 81 CO 0.02 -0.22 -0.10 0.08 -0.81 0.00 0.00 175.30 174.27 1n5a s VAL 82 N 1.45 3.42 -0.06 7.11 1.01 0.31 -1.08 120.40 132.57 1n5a s VAL 82 Ca 0.04 -0.77 0.03 0.00 0.00 0.00 0.00 61.98 61.28 1n5a s VAL 82 Cb -0.13 -2.44 0.00 0.00 0.00 0.00 0.00 36.38 33.81 1n5a s VAL 82 CO -0.10 0.46 -0.16 -0.75 0.00 0.00 0.00 175.10 174.55 1n5a s LYS 83 N -1.19 1.85 -0.10 2.72 2.20 0.35 -1.09 119.74 124.48 1n5a s LYS 83 Ca 0.15 -0.56 -0.24 0.00 -0.36 0.00 0.00 55.97 54.96 1n5a s LYS 83 Cb -0.11 -1.55 0.06 0.00 -1.51 0.00 0.00 37.83 34.72 1n5a s LYS 83 CO 0.05 0.16 0.58 -1.58 -0.36 0.00 0.00 175.35 174.19 1n5a s HIS 84 N 0.29 -0.56 0.61 4.03 2.46 -1.26 -1.31 115.29 119.55 1n5a s HIS 84 Ca -0.09 1.12 0.31 0.00 0.47 0.00 0.00 55.06 56.87 1n5a s HIS 84 Cb -0.13 0.28 1.75 0.00 -0.13 0.00 0.00 32.58 34.35 1n5a s HIS 84 CO 0.03 -0.46 2.11 -0.44 -2.47 0.00 0.00 174.74 173.51 1n5a h ASP 85 N 3.94 0.00 0.56 9.88 3.32 -1.94 0.78 116.42 132.96 1n5a h ASP 85 Ca -0.28 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.77 1n5a h ASP 85 Cb 1.16 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.71 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 -3.58 0.00 -4.17 6.45 3.41 -1.26 -4.75 113.62 109.72 1n5a n SER 86 Ca 0.01 0.09 -0.28 0.00 -0.26 0.00 0.00 58.87 58.42 1n5a n SER 86 Cb 0.31 -0.34 -0.16 0.00 -0.26 0.00 0.00 64.21 63.75 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 -2.68 2.21 0.28 4.33 -1.94 0.27 -4.90 119.30 116.85 1n5a s MET 87 Ca 0.20 -0.70 -0.02 0.00 -1.71 0.00 0.00 55.69 53.46 1n5a s MET 87 Cb 0.16 -1.82 0.39 0.00 2.01 0.00 0.00 34.83 35.56 1n5a s MET 87 CO 0.39 0.23 1.86 0.00 -0.01 0.00 0.00 175.02 177.48 1n5a h ALA 88 N 6.41 1.24 -2.60 3.03 0.00 -1.85 -3.43 119.26 122.06 1n5a h ALA 88 Ca -0.29 -0.17 -0.48 0.00 0.00 0.00 0.00 54.91 53.97 1n5a h ALA 88 Cb 1.19 -0.26 -0.16 0.00 0.00 0.00 0.00 17.79 18.56 1n5a h ALA 88 CO 0.47 0.55 -0.76 -1.21 0.00 0.00 0.00 179.25 178.31 1n5a s GLU 89 N -5.43 1.28 0.44 0.00 0.41 -1.26 -5.08 118.70 109.07 1n5a s GLU 89 Ca -0.10 -1.47 -0.24 0.00 -0.41 0.00 0.00 54.97 52.74 1n5a s GLU 89 Cb 0.16 -1.20 -0.08 0.00 -1.78 0.00 0.00 34.13 31.23 1n5a s GLU 89 CO 0.80 0.22 1.18 -2.14 -0.49 0.00 0.00 175.26 174.84 1n5a s PRO 90 N -3.16 3.83 -0.15 0.39 0.02 -1.26 -4.88 135.00 129.78 1n5a s PRO 90 Ca 0.18 1.84 -0.06 0.00 0.02 0.00 0.00 61.00 62.98 1n5a s PRO 90 Cb -0.03 -2.50 -0.04 0.00 0.02 0.00 0.00 34.50 31.95 1n5a s PRO 90 CO 0.06 -0.51 0.07 0.21 -0.33 0.00 0.00 177.00 176.50 1n5a s LYS 91 N -2.57 3.68 -0.14 5.54 2.20 -0.25 -4.91 119.74 123.29 1n5a s LYS 91 Ca 0.62 -0.30 -0.01 0.00 -0.36 0.00 0.00 55.97 55.92 1n5a s LYS 91 Cb -0.30 -3.14 -0.01 0.00 -1.51 0.00 0.00 37.83 32.86 1n5a s LYS 91 CO 0.37 0.48 -0.11 0.99 -0.36 0.00 0.00 175.35 176.72 1n5a s THR 92 N -0.20 3.15 -0.05 3.43 2.01 -1.26 -0.53 115.64 122.20 1n5a s THR 92 Ca 0.08 -0.62 0.06 0.00 0.31 0.00 0.00 61.69 61.52 1n5a s THR 92 Cb -0.12 -2.34 -0.01 0.00 0.01 0.00 0.00 72.50 70.04 1n5a s THR 92 CO 0.01 0.51 -0.24 0.54 -0.69 0.00 0.00 174.62 174.76 1n5a s VAL 93 N 0.51 1.93 0.11 3.82 0.11 -0.39 -4.95 120.40 121.54 1n5a s VAL 93 Ca -0.08 -1.01 -0.20 0.00 -2.93 0.00 0.00 61.98 57.77 1n5a s VAL 93 Cb -0.15 -1.63 -0.07 0.00 -1.53 0.00 0.00 36.38 32.99 1n5a s VAL 93 CO 0.04 0.54 0.62 -0.31 -3.33 0.00 0.00 175.10 172.65 1n5a s TYR 94 N -0.19 3.80 0.39 1.54 2.02 -1.26 -0.82 117.35 122.82 1n5a s TYR 94 Ca -0.02 1.33 -0.27 0.00 -0.37 0.00 0.00 57.07 57.75 1n5a s TYR 94 Cb -0.13 -2.54 -0.09 0.00 -0.40 0.00 0.00 41.96 38.80 1n5a s TYR 94 CO 0.03 0.54 1.34 -0.46 -1.57 0.00 0.00 175.55 175.44 1n5a s TRP 95 N -1.18 2.79 -0.25 2.71 -0.00 0.38 -4.87 118.94 118.53 1n5a s TRP 95 Ca 0.32 1.36 -0.00 0.00 -0.00 0.00 0.00 56.10 57.78 1n5a s TRP 95 Cb -0.20 -3.75 0.07 0.00 -0.00 0.00 0.00 33.47 29.60 1n5a s TRP 95 CO 0.20 -2.27 0.02 0.34 -0.00 0.00 0.00 176.95 175.25 1n5a s ASP 96 N -0.58 3.72 0.59 5.86 -1.08 -1.26 -4.80 116.67 119.13 1n5a s ASP 96 Ca 0.55 -1.29 0.29 0.00 -0.52 0.00 0.00 52.55 51.57 1n5a s ASP 96 Cb -0.40 -0.96 1.39 0.00 -1.46 0.00 0.00 42.92 41.48 1n5a s ASP 96 CO 0.53 -0.32 1.79 0.08 0.52 0.00 0.00 175.17 177.77 1n5a h ARG 97 N 8.05 0.00 -0.07 4.34 0.11 -1.94 0.40 114.38 125.27 1n5a h ARG 97 Ca -0.15 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.93 1n5a h ARG 97 Cb 1.06 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.14 1n5a h ARG 97 CO 0.42 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.24 1n5a n ASP 98 N -3.61 1.39 0.00 0.08 9.92 -1.26 -4.79 116.55 118.29 1n5a n ASP 98 Ca 0.11 -1.53 0.00 0.00 -0.53 0.00 0.00 54.79 52.84 1n5a n ASP 98 Cb 0.82 -0.04 0.00 0.00 -0.64 0.00 0.00 41.12 41.27 1n5a n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56