#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 0.92 -0.15 9.51 -2.07 -1.26 -4.73 119.66 121.88 1n5a s GLN 2 Ca 0.00 -1.16 -0.01 0.00 -1.82 0.00 0.00 55.36 52.37 1n5a s GLN 2 Cb 0.00 -0.74 -0.01 0.00 -1.09 0.00 0.00 33.01 31.16 1n5a s GLN 2 CO 0.00 0.14 -0.10 0.15 -1.32 0.00 0.00 175.29 174.15 1n5a s LYS 3 N -2.57 3.42 0.19 9.60 1.02 -0.66 -4.95 119.74 125.79 1n5a s LYS 3 Ca 0.06 -0.65 -0.30 0.00 0.02 0.00 0.00 55.97 55.10 1n5a s LYS 3 Cb -0.05 -2.74 -0.08 0.00 -0.52 0.00 0.00 37.83 34.45 1n5a s LYS 3 CO 0.02 0.14 0.94 -0.08 -0.92 0.00 0.00 175.35 175.44 1n5a s THR 4 N 0.57 4.25 0.31 2.17 -1.32 -1.26 -2.27 115.64 118.08 1n5a s THR 4 Ca -0.07 2.07 -0.29 0.00 -1.21 0.00 0.00 61.69 62.19 1n5a s THR 4 Cb -0.15 -4.32 -0.10 0.00 -1.51 0.00 0.00 72.50 66.42 1n5a s THR 4 CO 0.03 0.43 1.29 -2.16 -2.21 0.00 0.00 174.62 172.00 1n5a s PRO 5 N -0.72 4.39 -0.21 7.08 0.04 -1.26 -4.65 135.00 139.66 1n5a s PRO 5 Ca 0.43 2.16 -0.10 0.00 0.04 0.00 0.00 61.00 63.52 1n5a s PRO 5 Cb -0.25 -3.10 -0.05 0.00 0.04 0.00 0.00 34.50 31.14 1n5a s PRO 5 CO 0.31 -0.16 0.15 -0.65 0.04 0.00 0.00 177.00 176.69 1n5a s GLN 6 N -1.53 4.15 -0.03 4.56 -1.52 -0.53 -4.96 119.66 119.80 1n5a s GLN 6 Ca 0.50 -0.22 0.02 0.00 -1.95 0.00 0.00 55.36 53.71 1n5a s GLN 6 Cb -0.39 -3.47 -0.03 0.00 -0.22 0.00 0.00 33.01 28.91 1n5a s GLN 6 CO 0.50 0.21 -0.06 0.42 -0.25 0.00 0.00 175.29 176.10 1n5a s ILE 7 N 0.63 3.70 -0.04 1.08 1.09 -1.26 -1.86 121.20 124.54 1n5a s ILE 7 Ca 0.08 -0.62 0.03 0.00 -1.10 0.00 0.00 60.65 59.04 1n5a s ILE 7 Cb -0.12 -2.56 0.01 0.00 -1.06 0.00 0.00 42.46 38.72 1n5a s ILE 7 CO 0.01 0.50 -0.12 -1.10 -0.10 0.00 0.00 174.94 174.13 1n5a s GLN 8 N -1.12 1.35 -0.18 2.79 -0.21 -0.35 -4.98 119.66 116.96 1n5a s GLN 8 Ca 0.15 -0.39 0.01 0.00 0.02 0.00 0.00 55.36 55.14 1n5a s GLN 8 Cb -0.11 -1.19 0.03 0.00 1.00 0.00 0.00 33.01 32.74 1n5a s GLN 8 CO 0.05 0.11 -0.13 0.08 -2.12 0.00 0.00 175.29 173.27 1n5a s VAL 9 N 0.34 1.68 0.15 1.09 1.01 -1.26 -0.59 120.40 122.83 1n5a s VAL 9 Ca -0.07 -0.88 -0.19 0.00 0.00 0.00 0.00 61.98 60.84 1n5a s VAL 9 Cb -0.12 -1.66 0.05 0.00 0.00 0.00 0.00 36.38 34.65 1n5a s VAL 9 CO 0.02 0.32 0.50 -0.72 0.00 0.00 0.00 175.10 175.21 1n5a s TYR 10 N 1.41 -0.32 0.27 5.22 1.13 -0.38 -4.40 117.35 120.27 1n5a s TYR 10 Ca 0.02 0.03 -0.12 0.00 -1.41 0.00 0.00 57.07 55.59 1n5a s TYR 10 Cb -0.15 0.40 -0.08 0.00 -1.10 0.00 0.00 41.96 41.03 1n5a s TYR 10 CO -0.10 -0.80 0.62 -1.54 -2.51 0.00 0.00 175.55 171.23 1n5a s SER 11 N -2.80 6.68 0.12 -0.18 1.04 -1.26 0.11 113.70 117.42 1n5a s SER 11 Ca 0.03 1.06 -0.13 0.00 0.48 0.00 0.00 55.95 57.39 1n5a s SER 11 Cb 0.00 -2.28 -0.04 0.00 0.10 0.00 0.00 66.02 63.80 1n5a s SER 11 CO -0.11 -0.13 1.50 -0.09 0.98 0.00 0.00 173.24 175.40 1n5a h ARG 12 N 2.41 0.79 -6.31 4.02 2.43 -1.51 -3.44 114.38 112.78 1n5a h ARG 12 Ca -0.47 -0.34 -0.59 0.00 -0.81 0.00 0.00 59.98 57.77 1n5a h ARG 12 Cb 1.17 -0.03 -0.11 0.00 -0.42 0.00 0.00 29.97 30.58 1n5a h ARG 12 CO 0.68 0.96 -0.68 -1.01 -1.51 0.00 0.00 179.97 178.41 1n5a s HIS 13 N -4.65 2.69 0.21 2.20 3.76 -1.26 -5.06 115.29 113.18 1n5a s HIS 13 Ca -0.12 -0.21 -0.32 0.00 -0.15 0.00 0.00 55.06 54.26 1n5a s HIS 13 Cb 0.10 -1.25 -0.13 0.00 1.11 0.00 0.00 32.58 32.40 1n5a s HIS 13 CO 0.83 0.57 1.54 -0.35 -0.85 0.00 0.00 174.74 176.47 1n5a n PRO 14 N -0.43 2.24 -2.44 8.40 -0.04 -1.26 -4.89 135.00 136.58 1n5a n PRO 14 Ca -0.08 0.80 -0.38 0.00 -0.04 0.00 0.00 63.50 63.80 1n5a n PRO 14 Cb 0.57 -2.54 -0.03 0.00 -0.04 0.00 0.00 33.50 31.45 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 0.31 4.26 -0.15 0.54 0.04 -1.26 -5.06 135.00 133.68 1n5a s PRO 15 Ca 0.73 1.71 -0.07 0.00 0.04 0.00 0.00 61.00 63.41 1n5a s PRO 15 Cb -0.63 -2.77 0.06 0.00 0.04 0.00 0.00 34.50 31.20 1n5a s PRO 15 CO 0.43 -0.10 0.34 -2.00 0.04 0.00 0.00 177.00 175.70 1n5a s GLU 16 N -2.13 0.29 0.24 4.56 2.12 -1.26 -5.11 118.70 117.40 1n5a s GLU 16 Ca 0.54 0.73 -0.31 0.00 0.36 0.00 0.00 54.97 56.28 1n5a s GLU 16 Cb -0.28 -0.02 -0.11 0.00 0.26 0.00 0.00 34.13 33.98 1n5a s GLU 16 CO 0.35 -0.19 1.64 -0.80 -0.54 0.00 0.00 175.26 175.72 1n5a s ASN 17 N 1.64 6.42 0.00 -1.70 0.01 -1.26 -1.47 114.94 118.57 1n5a s ASN 17 Ca -0.07 2.85 0.00 0.00 -0.71 0.00 0.00 52.86 54.93 1n5a s ASN 17 Cb -0.10 -2.61 0.00 0.00 0.41 0.00 0.00 41.25 38.95 1n5a s ASN 17 CO -0.11 -0.92 0.00 0.61 -1.51 0.00 0.00 177.10 175.17 1n5a n GLY 18 N 3.19 2.61 3.67 0.66 0.00 0.10 -4.98 105.19 110.44 1n5a n GLY 18 Ca 0.12 0.00 -0.38 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 -0.71 4.14 0.42 1.61 2.20 -0.54 -4.95 119.74 121.90 1n5a s LYS 19 Ca 0.00 0.07 -0.24 0.00 -0.36 0.00 0.00 55.97 55.44 1n5a s LYS 19 Cb 0.00 -3.54 -0.11 0.00 -1.51 0.00 0.00 37.83 32.67 1n5a s LYS 19 CO 0.00 -0.01 0.84 -2.30 -0.36 0.00 0.00 175.35 173.52 1n5a n PRO 20 N 4.42 1.02 -3.83 4.03 -0.02 -1.26 -4.25 135.00 135.11 1n5a n PRO 20 Ca -0.10 0.37 -0.08 0.00 -2.02 0.00 0.00 63.50 61.66 1n5a n PRO 20 Cb 0.51 -1.82 0.01 0.00 -0.02 0.00 0.00 33.50 32.18 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 -0.83 -0.06 0.01 2.55 3.84 -0.16 -5.01 114.94 115.27 1n5a s ASN 21 Ca 0.64 -0.98 0.07 0.00 0.21 0.00 0.00 52.86 52.79 1n5a s ASN 21 Cb -0.58 0.81 -0.02 0.00 -0.55 0.00 0.00 41.25 40.91 1n5a s ASN 21 CO 0.57 -1.58 -0.22 -0.63 -2.79 0.00 0.00 177.10 172.45 1n5a s ILE 22 N -2.83 1.79 -0.14 -5.21 1.01 -1.26 -0.57 121.20 113.99 1n5a s ILE 22 Ca 0.14 -1.07 -0.04 0.00 0.00 0.00 0.00 60.65 59.68 1n5a s ILE 22 Cb -0.05 -1.51 -0.03 0.00 0.01 0.00 0.00 42.46 40.88 1n5a s ILE 22 CO 0.10 0.41 0.00 -0.22 0.00 0.00 0.00 174.94 175.24 1n5a s LEU 23 N -0.77 3.51 -0.01 2.97 2.96 -0.47 -1.14 118.68 125.73 1n5a s LEU 23 Ca 0.09 0.01 0.03 0.00 -0.22 0.00 0.00 54.13 54.04 1n5a s LEU 23 Cb -0.09 -1.85 -0.03 0.00 0.50 0.00 0.00 46.19 44.73 1n5a s LEU 23 CO 0.00 0.23 -0.10 0.20 -1.32 0.00 0.00 176.35 175.37 1n5a s ASN 24 N -0.00 4.40 -0.35 3.68 0.01 0.29 -1.77 114.94 121.20 1n5a s ASN 24 Ca 0.03 -0.18 0.02 0.00 -0.71 0.00 0.00 52.86 52.03 1n5a s ASN 24 Cb -0.13 -0.98 0.10 0.00 0.41 0.00 0.00 41.25 40.65 1n5a s ASN 24 CO 0.02 0.30 0.07 0.00 -1.51 0.00 0.00 177.10 175.99 1n5a s TYR 26 N 0.97 3.13 -0.30 0.00 5.04 0.25 -0.66 117.35 125.78 1n5a s TYR 26 Ca 0.09 0.48 -0.06 0.00 -2.44 0.00 0.00 57.07 55.15 1n5a s TYR 26 Cb -0.20 -3.30 0.02 0.00 0.35 0.00 0.00 41.96 38.83 1n5a s TYR 26 CO -0.07 -0.69 0.06 0.08 -1.34 0.00 0.00 175.55 173.59 1n5a s VAL 27 N 2.96 3.69 0.49 3.14 1.01 -0.47 -1.21 120.40 130.01 1n5a s VAL 27 Ca 0.29 -0.89 0.02 0.00 0.00 0.00 0.00 61.98 61.40 1n5a s VAL 27 Cb -0.14 -2.95 -0.02 0.00 0.00 0.00 0.00 36.38 33.27 1n5a s VAL 27 CO 0.16 0.03 0.02 0.42 0.00 0.00 0.00 175.10 175.72 1n5a s THR 28 N 1.43 1.21 -1.47 3.92 -4.23 -0.78 -1.09 115.64 114.65 1n5a s THR 28 Ca 0.01 -2.00 -0.08 0.00 -1.18 0.00 0.00 61.69 58.44 1n5a s THR 28 Cb -0.18 -2.29 0.03 0.00 1.34 0.00 0.00 72.50 71.41 1n5a s THR 28 CO 0.01 0.00 0.72 0.00 -0.54 0.00 0.00 174.62 174.82 1n5a n GLN 29 N -1.19 -5.16 -4.33 3.99 3.00 -0.95 -1.45 117.38 111.29 1n5a n GLN 29 Ca -0.16 0.76 -0.25 0.00 -0.01 0.00 0.00 57.00 57.35 1n5a n GLN 29 Cb 0.67 -5.63 -0.08 0.00 0.00 0.00 0.00 30.24 25.19 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 -3.16 2.56 -0.28 1.08 -0.71 -1.11 -4.33 117.98 112.02 1n5a s PHE 30 Ca 0.42 -0.45 -0.24 0.00 -1.04 0.00 0.00 56.93 55.62 1n5a s PHE 30 Cb -0.20 -1.53 0.12 0.00 -1.21 0.00 0.00 43.02 40.20 1n5a s PHE 30 CO 0.52 0.46 0.98 -1.58 -1.34 0.00 0.00 175.22 174.25 1n5a s HIS 31 N -2.53 -0.54 1.04 3.49 2.46 -0.96 -1.12 115.29 117.13 1n5a s HIS 31 Ca 0.35 1.27 -0.16 0.00 0.47 0.00 0.00 55.06 57.00 1n5a s HIS 31 Cb 0.00 0.36 0.21 0.00 -0.13 0.00 0.00 32.58 33.02 1n5a s HIS 31 CO 0.20 -0.26 1.16 -2.14 -2.47 0.00 0.00 174.74 171.23 1n5a s PRO 32 N 0.43 0.10 0.38 2.88 0.02 -1.26 -1.65 135.00 135.90 1n5a s PRO 32 Ca 0.01 0.03 0.28 0.00 0.02 0.00 0.00 61.00 61.34 1n5a s PRO 32 Cb -0.05 -1.74 1.26 0.00 0.02 0.00 0.00 34.50 33.99 1n5a s PRO 32 CO -0.07 -2.85 1.83 -1.00 -0.33 0.00 0.00 177.00 174.59 1n5a h PRO 33 N -1.96 0.00 -6.38 5.54 0.13 -2.00 -3.43 132.00 123.90 1n5a h PRO 33 Ca -0.48 0.00 -0.54 0.00 -0.87 0.00 0.00 66.00 64.11 1n5a h PRO 33 Cb 1.30 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.43 1n5a h PRO 33 CO 0.46 0.00 0.92 -1.58 -0.23 0.00 0.00 178.00 177.57 1n5a s HIS 34 N -3.53 2.62 -0.09 1.56 2.46 -1.26 -4.99 115.29 112.06 1n5a s HIS 34 Ca 0.01 0.59 -0.20 0.00 0.47 0.00 0.00 55.06 55.93 1n5a s HIS 34 Cb 0.09 -3.79 0.04 0.00 -0.13 0.00 0.00 32.58 28.80 1n5a s HIS 34 CO 0.39 -3.05 0.47 -1.50 -2.47 0.00 0.00 174.74 168.58 1n5a s ILE 35 N 2.68 0.02 -0.16 0.89 2.07 -1.26 -4.56 121.20 120.88 1n5a s ILE 35 Ca 0.68 -0.17 -0.03 0.00 -1.41 0.00 0.00 60.65 59.71 1n5a s ILE 35 Cb -0.34 -0.74 -0.02 0.00 0.13 0.00 0.00 42.46 41.49 1n5a s ILE 35 CO 0.28 -0.10 -0.05 -1.61 -1.91 0.00 0.00 174.94 171.56 1n5a s GLU 36 N -0.68 3.57 -0.04 3.50 2.02 -0.15 -4.98 118.70 121.94 1n5a s GLU 36 Ca -0.08 -0.56 0.06 0.00 0.02 0.00 0.00 54.97 54.41 1n5a s GLU 36 Cb -0.03 -2.90 -0.01 0.00 0.10 0.00 0.00 34.13 31.29 1n5a s GLU 36 CO 0.04 0.15 -0.22 0.42 0.02 0.00 0.00 175.26 175.68 1n5a s ILE 37 N 0.59 1.77 0.01 -1.63 1.01 -1.26 -1.05 121.20 120.63 1n5a s ILE 37 Ca -0.03 -0.92 0.03 0.00 0.00 0.00 0.00 60.65 59.72 1n5a s ILE 37 Cb -0.15 -1.50 -0.01 0.00 0.01 0.00 0.00 42.46 40.81 1n5a s ILE 37 CO 0.03 0.50 -0.08 -1.58 0.00 0.00 0.00 174.94 173.80 1n5a s GLN 38 N -0.18 0.64 -0.05 2.79 0.74 0.63 -4.97 119.66 119.27 1n5a s GLN 38 Ca -0.01 -0.41 0.03 0.00 0.05 0.00 0.00 55.36 55.03 1n5a s GLN 38 Cb -0.12 -0.60 -0.03 0.00 1.10 0.00 0.00 33.01 33.37 1n5a s GLN 38 CO 0.02 0.16 -0.14 -1.64 -0.55 0.00 0.00 175.29 173.14 1n5a s MET 39 N -0.51 2.51 0.06 1.67 -1.94 -1.26 0.14 119.30 119.97 1n5a s MET 39 Ca 0.01 -0.69 0.07 0.00 -1.71 0.00 0.00 55.69 53.37 1n5a s MET 39 Cb -0.05 -2.39 -0.03 0.00 2.01 0.00 0.00 34.83 34.38 1n5a s MET 39 CO 0.00 0.63 -0.19 -0.51 -0.01 0.00 0.00 175.02 174.94 1n5a s LEU 40 N -0.74 2.22 -0.20 -0.03 1.43 0.18 -0.61 118.68 120.92 1n5a s LEU 40 Ca 0.12 -0.57 0.01 0.00 -1.03 0.00 0.00 54.13 52.66 1n5a s LEU 40 Cb -0.11 -0.82 0.04 0.00 0.03 0.00 0.00 46.19 45.33 1n5a s LEU 40 CO 0.01 0.08 -0.14 -0.75 0.23 0.00 0.00 176.35 175.77 1n5a s LYS 41 N -1.46 2.41 -1.66 1.70 2.20 0.13 -1.66 119.74 121.39 1n5a s LYS 41 Ca 0.05 -0.90 -0.18 0.00 -0.36 0.00 0.00 55.97 54.58 1n5a s LYS 41 Cb -0.09 -2.52 0.16 0.00 -1.51 0.00 0.00 37.83 33.87 1n5a s LYS 41 CO 0.03 -0.36 0.76 0.09 -0.36 0.00 0.00 175.35 175.50 1n5a n ASN 42 N 4.63 -3.30 0.00 1.43 3.02 0.42 -0.49 115.26 120.96 1n5a n ASN 42 Ca -0.17 -0.95 0.00 0.00 -0.03 0.00 0.00 54.58 53.43 1n5a n ASN 42 Cb 0.47 -2.71 0.00 0.00 -0.61 0.00 0.00 39.78 36.93 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 -1.34 3.21 3.90 7.41 0.00 -1.26 -5.03 105.19 112.07 1n5a n GLY 43 Ca 0.08 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.64 3.59 0.10 1.61 2.20 0.36 -5.01 119.74 121.94 1n5a s LYS 44 Ca 0.00 -0.12 -0.31 0.00 -0.36 0.00 0.00 55.97 55.18 1n5a s LYS 44 Cb 0.00 -2.96 -0.09 0.00 -1.51 0.00 0.00 37.83 33.27 1n5a s LYS 44 CO 0.00 0.55 1.76 0.21 -0.36 0.00 0.00 175.35 177.51 1n5a s LYS 45 N -2.32 4.16 -0.11 4.03 2.20 -1.26 0.17 119.74 126.60 1n5a s LYS 45 Ca 0.36 2.49 -0.30 0.00 -0.36 0.00 0.00 55.97 58.16 1n5a s LYS 45 Cb -0.13 -3.60 -0.02 0.00 -1.51 0.00 0.00 37.83 32.57 1n5a s LYS 45 CO 0.22 -0.80 1.16 0.42 -0.36 0.00 0.00 175.35 175.99 1n5a s ILE 46 N 2.72 4.41 0.03 5.43 1.01 0.21 -4.86 121.20 130.15 1n5a s ILE 46 Ca 0.78 1.71 -0.14 0.00 0.00 0.00 0.00 60.65 63.01 1n5a s ILE 46 Cb -0.43 -4.10 -0.07 0.00 0.01 0.00 0.00 42.46 37.86 1n5a s ILE 46 CO 0.35 -0.05 1.21 1.55 0.00 0.00 0.00 174.94 177.99 1n5a h PRO 47 N 7.56 -0.42 -5.07 2.79 0.13 -1.93 -3.40 132.00 131.66 1n5a h PRO 47 Ca -0.30 0.03 -0.67 0.00 -0.87 0.00 0.00 66.00 64.19 1n5a h PRO 47 Cb 1.13 0.10 -0.17 0.00 0.13 0.00 0.00 31.00 32.19 1n5a h PRO 47 CO 0.91 -0.28 0.53 0.21 -0.23 0.00 0.00 178.00 179.14 1n5a s LYS 48 N -4.07 3.28 -0.16 0.86 2.47 -1.26 -4.98 119.74 115.88 1n5a s LYS 48 Ca -0.07 -1.33 0.01 0.00 -1.56 0.00 0.00 55.97 53.02 1n5a s LYS 48 Cb 0.01 -4.48 0.02 0.00 -1.46 0.00 0.00 37.83 31.92 1n5a s LYS 48 CO 0.22 -1.72 -0.18 0.08 0.16 0.00 0.00 175.35 173.91 1n5a s VAL 49 N 3.13 1.88 0.45 4.02 1.01 -1.26 -4.72 120.40 124.91 1n5a s VAL 49 Ca 0.23 -0.83 -0.23 0.00 0.00 0.00 0.00 61.98 61.15 1n5a s VAL 49 Cb -0.14 -1.71 -0.08 0.00 0.00 0.00 0.00 36.38 34.45 1n5a s VAL 49 CO 0.02 0.51 1.11 -1.61 0.00 0.00 0.00 175.10 175.13 1n5a s GLU 50 N 1.31 3.87 -0.04 2.72 0.41 -0.59 -4.92 118.70 121.46 1n5a s GLU 50 Ca 0.04 1.65 -0.01 0.00 -0.41 0.00 0.00 54.97 56.23 1n5a s GLU 50 Cb -0.13 -2.40 0.03 0.00 -1.78 0.00 0.00 34.13 29.85 1n5a s GLU 50 CO -0.11 -0.43 0.04 1.41 -0.49 0.00 0.00 175.26 175.68 1n5a s MET 51 N -2.71 0.09 0.83 1.61 1.75 -1.26 -1.92 119.30 117.68 1n5a s MET 51 Ca 0.63 0.27 -0.11 0.00 -1.25 0.00 0.00 55.69 55.23 1n5a s MET 51 Cb -0.25 -0.55 0.09 0.00 2.84 0.00 0.00 34.83 36.95 1n5a s MET 51 CO 0.31 -0.28 1.10 -1.54 -0.65 0.00 0.00 175.02 173.95 1n5a s SER 52 N 1.86 4.02 0.64 1.11 1.04 -0.55 -5.01 113.70 116.80 1n5a s SER 52 Ca 0.01 1.77 -0.13 0.00 0.48 0.00 0.00 55.95 58.09 1n5a s SER 52 Cb -0.12 -2.43 -0.02 0.00 0.10 0.00 0.00 66.02 63.54 1n5a s SER 52 CO -0.03 -2.34 1.05 -1.81 0.98 0.00 0.00 173.24 171.09 1n5a s ASP 53 N -3.31 5.72 0.35 7.02 1.01 -1.26 -4.70 116.67 121.50 1n5a s ASP 53 Ca 0.62 1.65 -0.28 0.00 0.71 0.00 0.00 52.55 55.26 1n5a s ASP 53 Cb -0.18 -2.51 -0.12 0.00 1.01 0.00 0.00 42.92 41.13 1n5a s ASP 53 CO 0.57 -1.21 1.36 1.15 0.21 0.00 0.00 175.17 177.24 1n5a n MET 54 N -2.60 2.31 -3.67 8.23 0.00 -1.26 -4.88 117.12 115.26 1n5a n MET 54 Ca 0.08 0.81 -0.14 0.00 0.00 0.00 0.00 57.70 58.45 1n5a n MET 54 Cb 0.53 -2.44 -0.07 0.00 0.00 0.00 0.00 33.22 31.24 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 -0.25 -0.32 0.10 3.17 0.01 -1.23 -5.05 113.70 110.13 1n5a s SER 55 Ca 0.55 0.13 0.04 0.00 1.31 0.00 0.00 55.95 57.98 1n5a s SER 55 Cb -0.54 0.41 -0.04 0.00 0.21 0.00 0.00 66.02 66.07 1n5a s SER 55 CO 0.63 -0.60 -0.10 0.72 0.41 0.00 0.00 173.24 174.29 1n5a s PHE 56 N -1.98 1.11 0.65 2.43 -0.12 -1.26 -1.12 117.98 117.68 1n5a s PHE 56 Ca -0.08 -0.65 -0.03 0.00 -0.05 0.00 0.00 56.93 56.12 1n5a s PHE 56 Cb -0.02 -0.60 0.06 0.00 -0.63 0.00 0.00 43.02 41.83 1n5a s PHE 56 CO 0.01 0.02 0.92 -1.12 -0.05 0.00 0.00 175.22 175.00 1n5a s SER 57 N -2.48 4.92 0.00 1.98 0.01 0.55 -4.91 113.70 113.76 1n5a s SER 57 Ca 0.06 0.17 0.05 0.00 1.31 0.00 0.00 55.95 57.55 1n5a s SER 57 Cb -0.03 -0.88 0.24 0.00 0.21 0.00 0.00 66.02 65.57 1n5a s SER 57 CO 0.00 -1.46 1.15 2.29 0.41 0.00 0.00 173.24 175.63 1n5a n LYS 58 N -2.69 0.01 -0.44 12.44 2.85 -1.26 0.51 118.16 129.59 1n5a n LYS 58 Ca 0.09 0.38 0.11 0.00 -1.05 0.00 0.00 58.31 57.84 1n5a n LYS 58 Cb 0.60 -1.50 0.33 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 -1.47 4.14 -0.16 -5.58 5.75 -1.26 -4.94 116.55 113.04 1n5a n ASP 59 Ca 0.02 -2.11 -0.02 0.00 -0.01 0.00 0.00 54.79 52.66 1n5a n ASP 59 Cb 0.06 -0.51 -0.01 0.00 -1.03 0.00 0.00 41.12 39.63 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 -4.20 2.11 5.03 0.18 -5.03 117.44 117.07 1n5a n TRP 60 Ca 0.25 0.00 -0.34 0.00 3.03 0.00 0.00 57.50 60.43 1n5a n TRP 60 Cb 0.69 -0.74 -0.08 0.00 -1.03 0.00 0.00 31.31 30.15 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 -2.52 5.56 0.53 -0.99 1.04 -1.25 -4.84 113.70 111.22 1n5a s SER 61 Ca 0.00 0.19 -0.09 0.00 0.48 0.00 0.00 55.95 56.53 1n5a s SER 61 Cb 0.00 -1.61 -0.04 0.00 0.10 0.00 0.00 66.02 64.46 1n5a s SER 61 CO 0.00 0.34 0.89 -0.36 0.98 0.00 0.00 173.24 175.09 1n5a s PHE 62 N -1.02 3.57 0.00 5.02 0.40 -0.27 -0.33 117.98 125.34 1n5a s PHE 62 Ca 0.17 1.05 -0.14 0.00 -0.60 0.00 0.00 56.93 57.41 1n5a s PHE 62 Cb -0.12 -2.50 0.02 0.00 0.51 0.00 0.00 43.02 40.94 1n5a s PHE 62 CO 0.07 -0.42 0.30 1.52 0.70 0.00 0.00 175.22 177.39 1n5a s TYR 63 N -2.86 -0.14 0.02 0.36 1.13 -0.28 -2.24 117.35 113.35 1n5a s TYR 63 Ca 0.51 0.16 0.01 0.00 -1.41 0.00 0.00 57.07 56.35 1n5a s TYR 63 Cb -0.11 0.09 -0.02 0.00 -1.10 0.00 0.00 41.96 40.82 1n5a s TYR 63 CO 0.46 -0.41 -0.05 0.42 -2.51 0.00 0.00 175.55 173.45 1n5a s ILE 64 N -1.65 0.36 -0.16 -3.49 -1.09 -0.25 -3.57 121.20 111.35 1n5a s ILE 64 Ca -0.11 -0.77 -0.02 0.00 -2.23 0.00 0.00 60.65 57.51 1n5a s ILE 64 Cb -0.04 -0.42 -0.02 0.00 -1.58 0.00 0.00 42.46 40.40 1n5a s ILE 64 CO 0.02 -0.28 -0.08 -0.22 -1.23 0.00 0.00 174.94 173.16 1n5a s LEU 65 N -1.12 2.93 -0.07 2.97 2.96 -1.26 -1.36 118.68 123.73 1n5a s LEU 65 Ca -0.08 -0.29 0.02 0.00 -0.22 0.00 0.00 54.13 53.56 1n5a s LEU 65 Cb -0.08 -1.70 -0.03 0.00 0.50 0.00 0.00 46.19 44.88 1n5a s LEU 65 CO -0.00 0.11 -0.10 0.00 -1.32 0.00 0.00 176.35 175.04 1n5a s ALA 66 N 0.69 2.85 0.17 5.97 0.00 0.16 -1.48 121.76 130.13 1n5a s ALA 66 Ca -0.04 -0.92 -0.10 0.00 0.00 0.00 0.00 51.96 50.90 1n5a s ALA 66 Cb -0.15 -1.15 -0.00 0.00 0.00 0.00 0.00 23.12 21.82 1n5a s ALA 66 CO 0.02 0.54 0.32 -3.38 0.00 0.00 0.00 175.76 173.26 1n5a s HIS 67 N -0.69 0.35 0.07 0.00 -3.43 -0.81 0.11 115.29 110.90 1n5a s HIS 67 Ca 0.10 -0.71 -0.23 0.00 -0.80 0.00 0.00 55.06 53.43 1n5a s HIS 67 Cb -0.11 -0.00 0.06 0.00 -1.43 0.00 0.00 32.58 31.09 1n5a s HIS 67 CO 0.01 -0.75 0.55 -0.08 -2.00 0.00 0.00 174.74 172.47 1n5a s THR 68 N -3.96 0.02 0.25 -5.38 -1.32 -0.73 -1.54 115.64 102.98 1n5a s THR 68 Ca 0.17 -0.18 -0.30 0.00 -1.21 0.00 0.00 61.69 60.17 1n5a s THR 68 Cb 0.03 -1.00 -0.09 0.00 -1.51 0.00 0.00 72.50 69.92 1n5a s THR 68 CO 0.00 -0.10 1.31 -1.61 -2.21 0.00 0.00 174.62 172.02 1n5a s GLU 69 N -2.80 4.38 -0.00 7.08 0.41 -1.26 -1.37 118.70 125.14 1n5a s GLU 69 Ca -0.03 2.12 -0.19 0.00 -0.41 0.00 0.00 54.97 56.45 1n5a s GLU 69 Cb -0.00 -3.15 0.04 0.00 -1.78 0.00 0.00 34.13 29.24 1n5a s GLU 69 CO -0.05 -0.23 0.42 -0.59 -0.49 0.00 0.00 175.26 174.33 1n5a s PHE 70 N -0.33 -0.31 -0.34 1.61 -0.71 0.27 -4.85 117.98 113.32 1n5a s PHE 70 Ca 0.54 0.44 0.04 0.00 -1.04 0.00 0.00 56.93 56.91 1n5a s PHE 70 Cb -0.38 0.20 0.10 0.00 -1.21 0.00 0.00 43.02 41.73 1n5a s PHE 70 CO 0.43 -0.50 0.05 0.99 -1.34 0.00 0.00 175.22 174.85 1n5a s THR 71 N -1.69 2.29 0.29 -4.49 2.01 -1.26 -0.99 115.64 111.80 1n5a s THR 71 Ca -0.10 -2.32 -0.29 0.00 0.31 0.00 0.00 61.69 59.28 1n5a s THR 71 Cb -0.03 -2.68 -0.10 0.00 0.01 0.00 0.00 72.50 69.70 1n5a s THR 71 CO 0.03 -0.58 1.42 -2.16 -0.69 0.00 0.00 174.62 172.64 1n5a s PRO 72 N 0.91 4.26 0.46 4.92 0.04 -1.26 -4.74 135.00 139.59 1n5a s PRO 72 Ca 0.10 2.33 0.05 0.00 0.04 0.00 0.00 61.00 63.52 1n5a s PRO 72 Cb -0.19 -3.08 -0.04 0.00 0.04 0.00 0.00 34.50 31.23 1n5a s PRO 72 CO -0.08 -0.39 0.07 0.95 0.04 0.00 0.00 177.00 177.60 1n5a s THR 73 N -0.42 1.73 -0.15 1.26 -4.23 -1.26 0.00 115.64 112.57 1n5a s THR 73 Ca 0.56 -1.90 0.29 0.00 -1.18 0.00 0.00 61.69 59.46 1n5a s THR 73 Cb -0.42 -2.64 0.36 0.00 1.34 0.00 0.00 72.50 71.14 1n5a s THR 73 CO 0.48 0.00 1.84 1.05 -0.54 0.00 0.00 174.62 177.45 1n5a h GLU 74 N 1.48 0.00 0.00 3.99 9.09 -1.97 -3.35 114.58 123.82 1n5a h GLU 74 Ca -0.43 0.00 -0.36 0.00 0.05 0.00 0.00 59.36 58.62 1n5a h GLU 74 Cb 1.27 0.00 -0.07 0.00 -1.65 0.00 0.00 28.75 28.31 1n5a h GLU 74 CO 0.75 0.00 -2.31 -2.37 0.05 0.00 0.00 179.01 175.13 1n5a n THR 75 N -2.98 1.43 -2.13 -1.06 5.66 -1.26 -4.92 114.28 109.01 1n5a n THR 75 Ca 0.02 -0.83 -0.42 0.00 -3.05 0.00 0.00 64.05 59.77 1n5a n THR 75 Cb 0.38 -0.61 -0.03 0.00 -1.55 0.00 0.00 70.33 68.52 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 -5.65 6.79 -0.03 1.09 1.01 -1.26 -5.00 116.67 113.62 1n5a s ASP 76 Ca -0.11 2.46 0.01 0.00 0.71 0.00 0.00 52.55 55.62 1n5a s ASP 76 Cb 0.06 -2.60 -0.03 0.00 1.01 0.00 0.00 42.92 41.36 1n5a s ASP 76 CO 0.81 -0.63 -0.03 0.42 0.21 0.00 0.00 175.17 175.95 1n5a s THR 77 N 0.47 3.93 0.14 -1.27 -4.23 -1.26 -4.80 115.64 108.63 1n5a s THR 77 Ca 0.61 -0.57 0.10 0.00 -1.18 0.00 0.00 61.69 60.64 1n5a s THR 77 Cb -0.38 -2.70 -0.04 0.00 1.34 0.00 0.00 72.50 70.72 1n5a s THR 77 CO 0.36 0.46 -0.21 -0.31 -0.54 0.00 0.00 174.62 174.39 1n5a s TYR 78 N -0.97 2.43 0.28 3.99 1.51 -1.26 -0.44 117.35 122.89 1n5a s TYR 78 Ca 0.16 -0.31 -0.11 0.00 -1.01 0.00 0.00 57.07 55.81 1n5a s TYR 78 Cb -0.11 -1.27 0.00 0.00 -0.11 0.00 0.00 41.96 40.47 1n5a s TYR 78 CO 0.06 0.41 0.50 0.00 -1.11 0.00 0.00 175.55 175.41 1n5a s ALA 79 N -1.29 -0.04 -0.05 3.71 0.00 -0.67 -0.58 121.76 122.85 1n5a s ALA 79 Ca 0.18 -1.02 0.04 0.00 0.00 0.00 0.00 51.96 51.15 1n5a s ALA 79 Cb -0.10 1.06 0.00 0.00 0.00 0.00 0.00 23.12 24.09 1n5a s ALA 79 CO 0.09 -0.85 -0.15 0.00 0.00 0.00 0.00 175.76 174.85 1n5a s ARG 81 N 0.22 2.32 -0.07 0.00 3.52 0.37 -1.18 118.95 124.13 1n5a s ARG 81 Ca -0.07 -0.92 -0.00 0.00 -0.13 0.00 0.00 55.73 54.61 1n5a s ARG 81 Cb -0.12 -2.53 -0.03 0.00 -1.56 0.00 0.00 34.95 30.71 1n5a s ARG 81 CO 0.03 -0.39 -0.03 0.08 -0.81 0.00 0.00 175.30 174.17 1n5a s VAL 82 N 1.32 4.01 -0.07 7.11 1.01 0.35 -0.27 120.40 133.86 1n5a s VAL 82 Ca -0.01 -0.38 0.02 0.00 0.00 0.00 0.00 61.98 61.61 1n5a s VAL 82 Cb -0.16 -2.67 0.01 0.00 0.00 0.00 0.00 36.38 33.56 1n5a s VAL 82 CO -0.09 0.59 -0.13 -0.75 0.00 0.00 0.00 175.10 174.72 1n5a s LYS 83 N -0.89 1.83 -0.14 2.72 2.20 -0.22 -0.66 119.74 124.59 1n5a s LYS 83 Ca 0.13 -0.46 -0.20 0.00 -0.36 0.00 0.00 55.97 55.09 1n5a s LYS 83 Cb -0.11 -1.50 0.05 0.00 -1.51 0.00 0.00 37.83 34.76 1n5a s LYS 83 CO 0.02 0.04 0.51 -1.58 -0.36 0.00 0.00 175.35 173.98 1n5a s HIS 84 N 0.64 -0.51 0.34 4.03 2.46 -1.26 -0.98 115.29 120.01 1n5a s HIS 84 Ca -0.15 1.14 0.24 0.00 0.47 0.00 0.00 55.06 56.76 1n5a s HIS 84 Cb -0.16 0.21 1.31 0.00 -0.13 0.00 0.00 32.58 33.82 1n5a s HIS 84 CO 0.04 -0.36 1.70 -0.44 -2.47 0.00 0.00 174.74 173.22 1n5a h ASP 85 N 4.64 0.00 0.65 9.88 3.32 -1.94 -0.12 116.42 132.85 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 1.17 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.72 1n5a h ASP 85 CO 0.26 0.00 -0.04 -1.54 -1.72 0.00 0.00 179.24 176.20 1n5a n SER 86 N -2.53 0.09 -4.15 6.45 3.41 -1.26 -4.77 113.62 110.85 1n5a n SER 86 Ca -0.02 -0.05 -0.28 0.00 -0.26 0.00 0.00 58.87 58.27 1n5a n SER 86 Cb 0.30 -0.29 -0.16 0.00 -0.26 0.00 0.00 64.21 63.80 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 2.08 0.22 4.33 -1.94 -0.06 -4.88 119.30 116.35 1n5a s MET 87 Ca 0.24 -0.66 -0.10 0.00 -1.71 0.00 0.00 55.69 53.46 1n5a s MET 87 Cb 0.20 -1.73 0.17 0.00 2.01 0.00 0.00 34.83 35.48 1n5a s MET 87 CO 0.49 0.22 1.89 0.00 -0.01 0.00 0.00 175.02 177.61 1n5a h ALA 88 N 6.41 1.00 -2.21 3.03 0.00 -1.86 -3.43 119.26 122.20 1n5a h ALA 88 Ca -0.30 -0.05 -0.52 0.00 0.00 0.00 0.00 54.91 54.03 1n5a h ALA 88 Cb 1.19 -0.32 -0.14 0.00 0.00 0.00 0.00 17.79 18.51 1n5a h ALA 88 CO 0.47 0.41 -0.74 -1.21 0.00 0.00 0.00 179.25 178.19 1n5a s GLU 89 N -6.13 1.49 0.36 0.00 0.41 -1.26 -5.07 118.70 108.49 1n5a s GLU 89 Ca -0.13 -1.67 -0.27 0.00 -0.41 0.00 0.00 54.97 52.48 1n5a s GLU 89 Cb 0.15 -1.41 -0.09 0.00 -1.78 0.00 0.00 34.13 31.00 1n5a s GLU 89 CO 0.79 0.25 1.20 -2.14 -0.49 0.00 0.00 175.26 174.86 1n5a s PRO 90 N -3.59 4.25 -0.14 0.39 0.02 -1.26 -4.87 135.00 129.81 1n5a s PRO 90 Ca 0.26 1.96 -0.10 0.00 0.02 0.00 0.00 61.00 63.14 1n5a s PRO 90 Cb -0.02 -2.90 -0.05 0.00 0.02 0.00 0.00 34.50 31.55 1n5a s PRO 90 CO 0.11 -0.18 0.18 0.21 -0.33 0.00 0.00 177.00 176.98 1n5a s LYS 91 N -1.98 3.83 -0.17 5.54 2.20 0.16 -4.90 119.74 124.42 1n5a s LYS 91 Ca 0.52 -0.08 -0.00 0.00 -0.36 0.00 0.00 55.97 56.05 1n5a s LYS 91 Cb -0.34 -3.30 0.00 0.00 -1.51 0.00 0.00 37.83 32.68 1n5a s LYS 91 CO 0.44 0.55 -0.14 0.99 -0.36 0.00 0.00 175.35 176.83 1n5a s THR 92 N -0.39 2.71 -0.06 3.43 2.01 -1.26 -0.49 115.64 121.58 1n5a s THR 92 Ca 0.14 -0.74 0.05 0.00 0.31 0.00 0.00 61.69 61.44 1n5a s THR 92 Cb -0.12 -2.16 -0.00 0.00 0.01 0.00 0.00 72.50 70.22 1n5a s THR 92 CO 0.03 0.50 -0.21 0.54 -0.69 0.00 0.00 174.62 174.80 1n5a s VAL 93 N 1.00 1.74 0.21 3.82 0.11 -0.33 -4.94 120.40 122.01 1n5a s VAL 93 Ca -0.02 -0.87 -0.15 0.00 -2.93 0.00 0.00 61.98 58.02 1n5a s VAL 93 Cb -0.15 -1.49 -0.08 0.00 -1.53 0.00 0.00 36.38 33.13 1n5a s VAL 93 CO -0.03 0.49 0.62 -0.31 -3.33 0.00 0.00 175.10 172.54 1n5a s TYR 94 N 0.13 3.55 0.25 1.54 2.02 -1.26 -1.23 117.35 122.34 1n5a s TYR 94 Ca -0.09 1.13 -0.30 0.00 -0.37 0.00 0.00 57.07 57.44 1n5a s TYR 94 Cb -0.14 -2.44 -0.10 0.00 -0.40 0.00 0.00 41.96 38.89 1n5a s TYR 94 CO 0.04 0.32 1.34 -0.46 -1.57 0.00 0.00 175.55 175.23 1n5a s TRP 95 N -1.63 3.14 -0.31 2.71 -0.00 0.26 -4.86 118.94 118.26 1n5a s TRP 95 Ca 0.43 1.22 0.01 0.00 -0.00 0.00 0.00 56.10 57.77 1n5a s TRP 95 Cb -0.14 -3.68 0.09 0.00 -0.00 0.00 0.00 33.47 29.74 1n5a s TRP 95 CO 0.20 -2.08 0.06 0.34 -0.00 0.00 0.00 176.95 175.46 1n5a s ASP 96 N 0.10 4.26 0.56 5.86 -1.08 -1.26 -4.77 116.67 120.34 1n5a s ASP 96 Ca 0.55 -1.75 0.36 0.00 -0.52 0.00 0.00 52.55 51.19 1n5a s ASP 96 Cb -0.39 -1.20 1.47 0.00 -1.46 0.00 0.00 42.92 41.35 1n5a s ASP 96 CO 0.44 -0.37 1.71 0.08 0.52 0.00 0.00 175.17 177.55 1n5a h ARG 97 N 7.89 0.00 -0.08 4.34 0.11 -1.94 0.43 114.38 125.12 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 0.48 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.30 1n5a n ASP 98 N -3.91 0.46 0.00 0.08 9.92 -1.26 -4.79 116.55 117.04 1n5a n ASP 98 Ca 0.25 -1.99 0.00 0.00 -0.53 0.00 0.00 54.79 52.52 1n5a n ASP 98 Cb 1.29 -0.06 0.00 0.00 -0.64 0.00 0.00 41.12 41.72 1n5a n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56