#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 1.82 -0.15 0.38 -2.07 -1.26 -4.98 119.66 113.40 1n5a s GLN 2 Ca 0.00 1.50 0.01 0.00 -1.82 0.00 0.00 55.36 55.05 1n5a s GLN 2 Cb 0.00 -1.82 -0.00 0.00 -1.09 0.00 0.00 33.01 30.10 1n5a s GLN 2 CO 0.00 -2.03 -0.17 0.15 -1.32 0.00 0.00 175.29 171.93 1n5a s LYS 3 N -4.44 3.20 0.20 9.60 1.02 -0.94 -4.97 119.74 123.42 1n5a s LYS 3 Ca 0.68 -0.76 -0.30 0.00 0.02 0.00 0.00 55.97 55.60 1n5a s LYS 3 Cb -0.23 -2.58 -0.08 0.00 -0.52 0.00 0.00 37.83 34.42 1n5a s LYS 3 CO 0.52 0.05 0.96 -0.08 -0.92 0.00 0.00 175.35 175.88 1n5a s THR 4 N 0.72 4.16 0.47 2.17 -1.32 -1.26 -2.52 115.64 118.05 1n5a s THR 4 Ca -0.07 2.05 -0.24 0.00 -1.21 0.00 0.00 61.69 62.22 1n5a s THR 4 Cb -0.16 -4.31 -0.07 0.00 -1.51 0.00 0.00 72.50 66.46 1n5a s THR 4 CO 0.01 0.44 1.29 -2.16 -2.21 0.00 0.00 174.62 171.99 1n5a s PRO 5 N -0.84 3.63 -0.19 7.08 0.04 -1.26 -4.70 135.00 138.75 1n5a s PRO 5 Ca 0.43 2.10 -0.08 0.00 0.04 0.00 0.00 61.00 63.49 1n5a s PRO 5 Cb -0.26 -2.50 -0.04 0.00 0.04 0.00 0.00 34.50 31.74 1n5a s PRO 5 CO 0.32 -0.75 0.07 -0.65 0.04 0.00 0.00 177.00 176.03 1n5a s GLN 6 N -2.59 3.95 0.06 4.56 -1.52 -0.74 -4.96 119.66 118.42 1n5a s GLN 6 Ca 0.63 -0.35 0.06 0.00 -1.95 0.00 0.00 55.36 53.75 1n5a s GLN 6 Cb -0.37 -3.24 -0.04 0.00 -0.22 0.00 0.00 33.01 29.14 1n5a s GLN 6 CO 0.45 0.21 -0.12 0.42 -0.25 0.00 0.00 175.29 176.00 1n5a s ILE 7 N 0.54 3.22 -0.03 1.08 1.09 -1.26 -1.63 121.20 124.22 1n5a s ILE 7 Ca 0.03 -1.13 0.01 0.00 -1.10 0.00 0.00 60.65 58.47 1n5a s ILE 7 Cb -0.13 -2.43 0.02 0.00 -1.06 0.00 0.00 42.46 38.86 1n5a s ILE 7 CO 0.01 0.26 -0.03 -1.10 -0.10 0.00 0.00 174.94 173.98 1n5a s GLN 8 N -1.74 0.54 -0.17 2.79 -0.21 -0.68 -4.99 119.66 115.20 1n5a s GLN 8 Ca 0.18 -0.05 0.01 0.00 0.02 0.00 0.00 55.36 55.52 1n5a s GLN 8 Cb -0.11 -0.60 0.02 0.00 1.00 0.00 0.00 33.01 33.32 1n5a s GLN 8 CO 0.09 -0.06 -0.20 0.08 -2.12 0.00 0.00 175.29 173.08 1n5a s VAL 9 N 0.72 2.08 0.08 1.09 1.01 -1.26 -1.39 120.40 122.74 1n5a s VAL 9 Ca -0.08 -0.95 -0.26 0.00 0.00 0.00 0.00 61.98 60.69 1n5a s VAL 9 Cb -0.12 -1.86 0.07 0.00 0.00 0.00 0.00 36.38 34.48 1n5a s VAL 9 CO -0.01 0.54 0.66 -0.72 0.00 0.00 0.00 175.10 175.58 1n5a s TYR 10 N 1.13 -0.55 0.35 5.22 1.13 -0.79 -4.40 117.35 119.45 1n5a s TYR 10 Ca 0.01 0.52 -0.08 0.00 -1.41 0.00 0.00 57.07 56.12 1n5a s TYR 10 Cb -0.14 0.52 -0.06 0.00 -1.10 0.00 0.00 41.96 41.18 1n5a s TYR 10 CO -0.09 -0.75 0.66 -1.54 -2.51 0.00 0.00 175.55 171.32 1n5a s SER 11 N -2.30 6.48 0.12 -0.18 1.04 -1.26 0.28 113.70 117.88 1n5a s SER 11 Ca -0.02 0.92 -0.13 0.00 0.48 0.00 0.00 55.95 57.20 1n5a s SER 11 Cb -0.01 -2.23 -0.08 0.00 0.10 0.00 0.00 66.02 63.81 1n5a s SER 11 CO -0.07 -0.30 1.43 -0.09 0.98 0.00 0.00 173.24 175.20 1n5a h ARG 12 N 1.46 0.80 -6.19 4.02 2.43 -1.40 -3.45 114.38 112.05 1n5a h ARG 12 Ca -0.47 -0.44 -0.57 0.00 -0.81 0.00 0.00 59.98 57.69 1n5a h ARG 12 Cb 1.19 0.02 -0.10 0.00 -0.42 0.00 0.00 29.97 30.66 1n5a h ARG 12 CO 0.65 1.07 -0.66 -1.01 -1.51 0.00 0.00 179.97 178.51 1n5a s HIS 13 N -4.32 2.61 0.19 2.20 3.76 -1.26 -5.05 115.29 113.42 1n5a s HIS 13 Ca -0.12 -0.26 -0.32 0.00 -0.15 0.00 0.00 55.06 54.21 1n5a s HIS 13 Cb 0.10 -1.19 -0.11 0.00 1.11 0.00 0.00 32.58 32.48 1n5a s HIS 13 CO 0.86 0.62 1.67 -1.25 -0.85 0.00 0.00 174.74 175.78 1n5a s PRO 14 N -3.65 4.16 0.55 8.40 0.04 -1.26 -4.90 135.00 138.33 1n5a s PRO 14 Ca 0.32 2.51 -0.20 0.00 0.04 0.00 0.00 61.00 63.67 1n5a s PRO 14 Cb -0.06 -3.12 -0.05 0.00 0.04 0.00 0.00 34.50 31.32 1n5a s PRO 14 CO 0.19 -0.70 1.17 -1.25 0.04 0.00 0.00 177.00 176.45 1n5a s PRO 15 N 1.20 3.25 -0.23 0.56 0.04 -1.26 -5.04 135.00 133.53 1n5a s PRO 15 Ca 0.73 1.74 -0.13 0.00 0.04 0.00 0.00 61.00 63.38 1n5a s PRO 15 Cb -0.47 -2.03 0.07 0.00 0.04 0.00 0.00 34.50 32.10 1n5a s PRO 15 CO 0.32 -0.96 0.56 -2.00 0.04 0.00 0.00 177.00 174.96 1n5a s GLU 16 N -3.21 0.55 0.19 4.56 2.12 -1.26 -5.12 118.70 116.53 1n5a s GLU 16 Ca 0.73 1.03 -0.32 0.00 0.36 0.00 0.00 54.97 56.78 1n5a s GLU 16 Cb -0.28 0.09 -0.11 0.00 0.26 0.00 0.00 34.13 34.10 1n5a s GLU 16 CO 0.31 -0.16 1.64 -0.80 -0.54 0.00 0.00 175.26 175.72 1n5a s ASN 17 N 1.60 6.48 0.00 -1.70 0.01 -1.26 -1.92 114.94 118.15 1n5a s ASN 17 Ca -0.09 2.75 0.00 0.00 -0.71 0.00 0.00 52.86 54.80 1n5a s ASN 17 Cb -0.07 -2.60 0.00 0.00 0.41 0.00 0.00 41.25 38.99 1n5a s ASN 17 CO -0.17 -0.90 0.00 0.61 -1.51 0.00 0.00 177.10 175.14 1n5a n GLY 18 N 3.84 3.29 3.68 0.66 0.00 0.20 -4.99 105.19 111.86 1n5a n GLY 18 Ca 0.15 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.62 4.32 0.38 1.61 2.20 -0.81 -4.95 119.74 121.86 1n5a s LYS 19 Ca 0.00 0.82 -0.25 0.00 -0.36 0.00 0.00 55.97 56.18 1n5a s LYS 19 Cb 0.00 -3.53 -0.12 0.00 -1.51 0.00 0.00 37.83 32.67 1n5a s LYS 19 CO 0.00 -0.15 1.00 -2.30 -0.36 0.00 0.00 175.35 173.54 1n5a n PRO 20 N 4.63 1.35 -3.52 4.03 -0.02 -1.26 -4.31 135.00 135.90 1n5a n PRO 20 Ca 0.00 0.48 -0.08 0.00 -2.02 0.00 0.00 63.50 61.88 1n5a n PRO 20 Cb 0.50 -1.97 0.03 0.00 -0.02 0.00 0.00 33.50 32.04 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 0.78 -2.07 -4.22 2.55 2.85 -0.71 -5.03 115.26 109.42 1n5a n ASN 21 Ca 0.09 -2.46 -0.26 0.00 -0.11 0.00 0.00 54.58 51.85 1n5a n ASN 21 Cb 0.37 3.45 -0.15 0.00 1.24 0.00 0.00 39.78 44.69 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 -2.20 1.58 -0.15 -1.44 1.01 -1.26 -1.79 121.20 116.95 1n5a s ILE 22 Ca 0.15 -1.01 -0.03 0.00 0.00 0.00 0.00 60.65 59.76 1n5a s ILE 22 Cb -0.04 -1.34 -0.03 0.00 0.01 0.00 0.00 42.46 41.06 1n5a s ILE 22 CO 0.11 0.31 -0.04 -0.22 0.00 0.00 0.00 174.94 175.10 1n5a s LEU 23 N -0.81 3.25 0.04 2.97 2.96 -0.45 -0.92 118.68 125.71 1n5a s LEU 23 Ca 0.07 -0.12 0.04 0.00 -0.22 0.00 0.00 54.13 53.90 1n5a s LEU 23 Cb -0.08 -1.78 -0.04 0.00 0.50 0.00 0.00 46.19 44.80 1n5a s LEU 23 CO 0.00 0.19 -0.03 0.20 -1.32 0.00 0.00 176.35 175.40 1n5a s ASN 24 N 0.26 4.90 -0.33 3.68 0.01 0.14 -1.58 114.94 122.02 1n5a s ASN 24 Ca -0.03 -0.13 0.02 0.00 -0.71 0.00 0.00 52.86 52.00 1n5a s ASN 24 Cb -0.14 -1.18 0.10 0.00 0.41 0.00 0.00 41.25 40.44 1n5a s ASN 24 CO 0.03 0.24 0.08 0.00 -1.51 0.00 0.00 177.10 175.94 1n5a s TYR 26 N 1.23 3.19 -0.25 0.00 5.04 -0.48 -0.91 117.35 125.15 1n5a s TYR 26 Ca 0.11 0.50 -0.03 0.00 -2.44 0.00 0.00 57.07 55.21 1n5a s TYR 26 Cb -0.18 -3.06 0.02 0.00 0.35 0.00 0.00 41.96 39.08 1n5a s TYR 26 CO -0.16 -0.54 -0.03 0.08 -1.34 0.00 0.00 175.55 173.56 1n5a s VAL 27 N 2.67 3.19 0.42 3.14 1.01 -0.25 -1.68 120.40 128.89 1n5a s VAL 27 Ca 0.25 -0.84 0.02 0.00 0.00 0.00 0.00 61.98 61.41 1n5a s VAL 27 Cb -0.15 -2.59 -0.01 0.00 0.00 0.00 0.00 36.38 33.64 1n5a s VAL 27 CO 0.13 0.23 0.06 0.35 0.00 0.00 0.00 175.10 175.87 1n5a n THR 28 N 4.74 0.00 -3.35 3.92 -2.24 -0.64 -1.04 114.28 115.67 1n5a n THR 28 Ca -0.16 -2.16 -0.23 0.00 -2.27 0.00 0.00 64.05 59.22 1n5a n THR 28 Cb 0.48 0.59 -0.00 0.00 -2.10 0.00 0.00 70.33 69.30 1n5a n THR 28 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1n5a n GLN 29 N -1.00 -3.52 -4.32 -0.78 3.00 -1.01 -1.79 117.38 107.96 1n5a n GLN 29 Ca -0.13 0.51 -0.24 0.00 -0.01 0.00 0.00 57.00 57.13 1n5a n GLN 29 Cb 0.57 -5.23 -0.08 0.00 0.00 0.00 0.00 30.24 25.50 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 -2.96 2.57 -0.28 1.08 -0.71 -1.08 -4.42 117.98 112.19 1n5a s PHE 30 Ca 0.40 -0.38 -0.24 0.00 -1.04 0.00 0.00 56.93 55.67 1n5a s PHE 30 Cb -0.21 -1.40 0.10 0.00 -1.21 0.00 0.00 43.02 40.31 1n5a s PHE 30 CO 0.49 0.52 0.87 -1.58 -1.34 0.00 0.00 175.22 174.18 1n5a s HIS 31 N -2.47 -0.66 0.99 3.49 2.46 -1.05 -0.54 115.29 117.52 1n5a s HIS 31 Ca 0.34 1.56 -0.15 0.00 0.47 0.00 0.00 55.06 57.28 1n5a s HIS 31 Cb -0.02 0.34 0.19 0.00 -0.13 0.00 0.00 32.58 32.96 1n5a s HIS 31 CO 0.19 -0.32 1.17 -2.14 -2.47 0.00 0.00 174.74 171.18 1n5a s PRO 32 N 0.47 0.48 0.08 2.88 0.02 -1.26 -2.22 135.00 135.45 1n5a s PRO 32 Ca 0.00 0.05 0.15 0.00 0.02 0.00 0.00 61.00 61.23 1n5a s PRO 32 Cb -0.05 -1.78 0.67 0.00 0.02 0.00 0.00 34.50 33.36 1n5a s PRO 32 CO -0.05 -2.60 1.48 -0.35 -0.33 0.00 0.00 177.00 175.15 1n5a n PRO 33 N -4.00 0.06 -2.27 5.54 -0.04 -1.26 -4.70 135.00 128.33 1n5a n PRO 33 Ca 0.10 0.35 -0.42 0.00 -0.04 0.00 0.00 63.50 63.48 1n5a n PRO 33 Cb 0.59 -1.62 -0.03 0.00 -0.04 0.00 0.00 33.50 32.40 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 -3.11 3.07 -0.17 0.54 2.46 -1.26 -5.01 115.29 111.82 1n5a s HIS 34 Ca 0.05 0.97 -0.21 0.00 0.47 0.00 0.00 55.06 56.34 1n5a s HIS 34 Cb 0.08 -3.60 0.06 0.00 -0.13 0.00 0.00 32.58 28.98 1n5a s HIS 34 CO 0.26 -2.12 0.57 -1.50 -2.47 0.00 0.00 174.74 169.48 1n5a s ILE 35 N 1.86 0.01 -0.20 0.89 2.07 -1.26 -4.55 121.20 120.01 1n5a s ILE 35 Ca 0.62 -0.05 -0.06 0.00 -1.41 0.00 0.00 60.65 59.76 1n5a s ILE 35 Cb -0.32 -0.82 -0.03 0.00 0.13 0.00 0.00 42.46 41.43 1n5a s ILE 35 CO 0.27 -0.03 0.02 -1.61 -1.91 0.00 0.00 174.94 171.68 1n5a s GLU 36 N -0.11 3.69 -0.10 3.50 2.02 0.13 -4.98 118.70 122.85 1n5a s GLU 36 Ca -0.03 -0.48 0.03 0.00 0.02 0.00 0.00 54.97 54.51 1n5a s GLU 36 Cb -0.03 -3.11 0.01 0.00 0.10 0.00 0.00 34.13 31.09 1n5a s GLU 36 CO 0.03 0.06 -0.21 0.42 0.02 0.00 0.00 175.26 175.58 1n5a s ILE 37 N 0.89 1.84 0.04 -1.63 1.01 -1.26 -0.20 121.20 121.89 1n5a s ILE 37 Ca 0.02 -0.88 0.05 0.00 0.00 0.00 0.00 60.65 59.84 1n5a s ILE 37 Cb -0.14 -1.61 -0.02 0.00 0.01 0.00 0.00 42.46 40.69 1n5a s ILE 37 CO 0.02 0.51 -0.15 -1.10 0.00 0.00 0.00 174.94 174.22 1n5a s GLN 38 N 0.54 1.02 0.02 2.79 -0.21 0.36 -4.97 119.66 119.21 1n5a s GLN 38 Ca -0.15 -0.80 0.07 0.00 0.02 0.00 0.00 55.36 54.51 1n5a s GLN 38 Cb -0.17 -1.06 -0.03 0.00 1.00 0.00 0.00 33.01 32.76 1n5a s GLN 38 CO 0.05 0.26 -0.20 -1.64 -2.12 0.00 0.00 175.29 171.64 1n5a s MET 39 N -1.15 2.08 0.03 2.91 -1.94 -1.26 0.98 119.30 120.95 1n5a s MET 39 Ca 0.03 -0.96 0.06 0.00 -1.71 0.00 0.00 55.69 53.10 1n5a s MET 39 Cb -0.08 -2.15 -0.02 0.00 2.01 0.00 0.00 34.83 34.59 1n5a s MET 39 CO 0.01 0.55 -0.16 -0.51 -0.01 0.00 0.00 175.02 174.90 1n5a s LEU 40 N -1.19 2.15 -0.16 -0.03 1.43 0.65 -1.29 118.68 120.24 1n5a s LEU 40 Ca 0.13 -0.45 0.01 0.00 -1.03 0.00 0.00 54.13 52.80 1n5a s LEU 40 Cb -0.10 -0.75 0.02 0.00 0.03 0.00 0.00 46.19 45.38 1n5a s LEU 40 CO 0.03 0.10 -0.19 -0.75 0.23 0.00 0.00 176.35 175.77 1n5a s LYS 41 N -1.02 2.83 -1.61 1.70 2.20 0.97 -2.01 119.74 122.80 1n5a s LYS 41 Ca 0.04 -0.77 -0.09 0.00 -0.36 0.00 0.00 55.97 54.79 1n5a s LYS 41 Cb -0.08 -2.40 0.09 0.00 -1.51 0.00 0.00 37.83 33.93 1n5a s LYS 41 CO 0.01 -0.15 0.44 0.09 -0.36 0.00 0.00 175.35 175.38 1n5a n ASN 42 N 4.45 -1.06 0.00 1.43 3.02 -0.33 -0.10 115.26 122.67 1n5a n ASN 42 Ca -0.20 -1.13 0.00 0.00 -0.03 0.00 0.00 54.58 53.23 1n5a n ASN 42 Cb 0.51 -2.32 0.00 0.00 -0.61 0.00 0.00 39.78 37.36 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 -1.83 3.00 3.89 7.41 0.00 -1.26 -5.02 105.19 111.39 1n5a n GLY 43 Ca -0.13 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.18 3.67 0.13 1.61 2.20 0.85 -5.00 119.74 123.02 1n5a s LYS 44 Ca 0.00 0.01 -0.31 0.00 -0.36 0.00 0.00 55.97 55.31 1n5a s LYS 44 Cb 0.00 -2.76 -0.09 0.00 -1.51 0.00 0.00 37.83 33.46 1n5a s LYS 44 CO 0.00 0.39 1.59 0.15 -0.36 0.00 0.00 175.35 177.12 1n5a s LYS 45 N -2.86 4.21 -0.11 4.03 1.02 -1.26 -0.02 119.74 124.75 1n5a s LYS 45 Ca 0.43 2.34 -0.30 0.00 0.02 0.00 0.00 55.97 58.46 1n5a s LYS 45 Cb -0.12 -3.32 -0.02 0.00 -0.52 0.00 0.00 37.83 33.85 1n5a s LYS 45 CO 0.25 -0.65 1.15 0.42 -0.92 0.00 0.00 175.35 175.60 1n5a s ILE 46 N 1.69 4.43 0.01 2.17 1.01 -0.41 -4.87 121.20 125.24 1n5a s ILE 46 Ca 0.71 1.73 -0.06 0.00 0.00 0.00 0.00 60.65 63.03 1n5a s ILE 46 Cb -0.42 -4.11 -0.03 0.00 0.01 0.00 0.00 42.46 37.91 1n5a s ILE 46 CO 0.32 -0.05 1.10 1.55 0.00 0.00 0.00 174.94 177.86 1n5a h PRO 47 N 7.52 -0.17 -5.32 2.79 0.13 -1.94 -3.40 132.00 131.61 1n5a h PRO 47 Ca -0.30 0.01 -0.64 0.00 -0.87 0.00 0.00 66.00 64.20 1n5a h PRO 47 Cb 1.14 0.04 -0.15 0.00 0.13 0.00 0.00 31.00 32.15 1n5a h PRO 47 CO 0.90 -0.11 0.46 0.15 -0.23 0.00 0.00 178.00 179.17 1n5a s LYS 48 N -3.50 3.11 -0.16 0.86 1.02 -1.26 -4.99 119.74 114.81 1n5a s LYS 48 Ca -0.03 -0.90 0.01 0.00 0.02 0.00 0.00 55.97 55.08 1n5a s LYS 48 Cb 0.01 -4.23 0.02 0.00 -0.52 0.00 0.00 37.83 33.11 1n5a s LYS 48 CO 0.10 -1.75 -0.20 0.08 -0.92 0.00 0.00 175.35 172.66 1n5a s VAL 49 N 3.81 2.01 0.52 3.17 1.01 -1.26 -4.73 120.40 124.93 1n5a s VAL 49 Ca 0.20 -0.92 -0.19 0.00 0.00 0.00 0.00 61.98 61.07 1n5a s VAL 49 Cb -0.18 -1.81 -0.07 0.00 0.00 0.00 0.00 36.38 34.32 1n5a s VAL 49 CO 0.10 0.54 1.04 -1.61 0.00 0.00 0.00 175.10 175.17 1n5a s GLU 50 N 1.15 3.67 -0.09 2.72 0.41 -0.51 -4.92 118.70 121.14 1n5a s GLU 50 Ca 0.01 1.32 -0.03 0.00 -0.41 0.00 0.00 54.97 55.85 1n5a s GLU 50 Cb -0.14 -2.08 0.05 0.00 -1.78 0.00 0.00 34.13 30.18 1n5a s GLU 50 CO -0.09 -0.53 0.17 1.41 -0.49 0.00 0.00 175.26 175.72 1n5a s MET 51 N -3.47 0.05 0.82 1.61 1.75 -1.26 -2.12 119.30 116.67 1n5a s MET 51 Ca 0.66 0.55 -0.11 0.00 -1.25 0.00 0.00 55.69 55.54 1n5a s MET 51 Cb -0.16 -0.23 0.08 0.00 2.84 0.00 0.00 34.83 37.35 1n5a s MET 51 CO 0.25 -0.28 1.09 -1.54 -0.65 0.00 0.00 175.02 173.89 1n5a s SER 52 N 2.12 4.16 0.60 1.11 1.04 -0.94 -5.01 113.70 116.78 1n5a s SER 52 Ca 0.01 1.67 -0.16 0.00 0.48 0.00 0.00 55.95 57.95 1n5a s SER 52 Cb -0.12 -2.37 -0.03 0.00 0.10 0.00 0.00 66.02 63.60 1n5a s SER 52 CO -0.06 -2.23 1.08 -1.81 0.98 0.00 0.00 173.24 171.20 1n5a s ASP 53 N -3.44 5.62 0.17 7.02 1.01 -1.26 -4.71 116.67 121.09 1n5a s ASP 53 Ca 0.62 1.93 -0.33 0.00 0.71 0.00 0.00 52.55 55.47 1n5a s ASP 53 Cb -0.17 -2.55 -0.14 0.00 1.01 0.00 0.00 42.92 41.07 1n5a s ASP 53 CO 0.56 -1.28 1.45 1.15 0.21 0.00 0.00 175.17 177.26 1n5a n MET 54 N -1.96 1.85 -3.94 8.23 0.00 -1.26 -4.88 117.12 115.15 1n5a n MET 54 Ca 0.10 0.66 -0.09 0.00 0.00 0.00 0.00 57.70 58.37 1n5a n MET 54 Cb 0.52 -2.35 -0.09 0.00 0.00 0.00 0.00 33.22 31.30 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 0.57 0.23 0.09 3.17 0.01 -1.20 -5.04 113.70 111.53 1n5a s SER 55 Ca 0.76 -0.68 0.03 0.00 1.31 0.00 0.00 55.95 57.37 1n5a s SER 55 Cb -0.73 0.26 -0.04 0.00 0.21 0.00 0.00 66.02 65.72 1n5a s SER 55 CO 0.44 -0.60 -0.08 0.72 0.41 0.00 0.00 173.24 174.13 1n5a s PHE 56 N -3.30 0.92 0.50 2.43 -0.12 -1.26 -1.09 117.98 116.06 1n5a s PHE 56 Ca 0.01 -0.71 -0.02 0.00 -0.05 0.00 0.00 56.93 56.16 1n5a s PHE 56 Cb 0.03 -0.52 0.00 0.00 -0.63 0.00 0.00 43.02 41.90 1n5a s PHE 56 CO -0.08 -0.07 0.75 -1.12 -0.05 0.00 0.00 175.22 174.65 1n5a s SER 57 N -2.48 5.75 0.16 1.98 0.01 0.08 -4.92 113.70 114.28 1n5a s SER 57 Ca 0.05 0.43 0.10 0.00 1.31 0.00 0.00 55.95 57.83 1n5a s SER 57 Cb -0.01 -1.58 0.54 0.00 0.21 0.00 0.00 66.02 65.17 1n5a s SER 57 CO -0.02 -0.83 1.28 2.29 0.41 0.00 0.00 173.24 176.37 1n5a n LYS 58 N -2.25 0.06 -0.54 12.44 2.85 -1.26 0.13 118.16 129.60 1n5a n LYS 58 Ca 0.03 0.55 0.10 0.00 -1.05 0.00 0.00 58.31 57.93 1n5a n LYS 58 Cb 0.58 -1.75 0.34 0.00 -0.65 0.00 0.00 35.03 33.54 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 -1.84 4.40 0.00 -5.58 5.75 -1.26 -4.93 116.55 113.09 1n5a n ASP 59 Ca -0.01 -2.32 0.00 0.00 -0.01 0.00 0.00 54.79 52.46 1n5a n ASP 59 Cb 0.06 -0.55 0.00 0.00 -1.03 0.00 0.00 41.12 39.60 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 1.22 0.00 -3.79 2.11 5.03 0.36 -5.04 117.44 117.33 1n5a n TRP 60 Ca 0.25 0.00 -0.32 0.00 3.03 0.00 0.00 57.50 60.46 1n5a n TRP 60 Cb 0.80 -0.11 -0.05 0.00 -1.03 0.00 0.00 31.31 30.92 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 -2.29 6.44 0.45 -0.99 1.04 -1.25 -4.79 113.70 112.30 1n5a s SER 61 Ca 0.00 0.45 -0.01 0.00 0.48 0.00 0.00 55.95 56.87 1n5a s SER 61 Cb 0.00 -2.04 -0.01 0.00 0.10 0.00 0.00 66.02 64.07 1n5a s SER 61 CO 0.00 0.13 0.68 -0.36 0.98 0.00 0.00 173.24 174.68 1n5a s PHE 62 N -1.54 3.32 0.02 5.02 0.08 0.30 -0.74 117.98 124.45 1n5a s PHE 62 Ca 0.36 0.36 -0.13 0.00 0.12 0.00 0.00 56.93 57.64 1n5a s PHE 62 Cb -0.13 -2.27 0.02 0.00 -0.57 0.00 0.00 43.02 40.07 1n5a s PHE 62 CO 0.24 -0.30 0.28 1.52 -0.10 0.00 0.00 175.22 176.87 1n5a s TYR 63 N -2.57 -0.10 -0.01 0.36 1.13 -0.25 -2.41 117.35 113.50 1n5a s TYR 63 Ca 0.47 0.02 -0.05 0.00 -1.41 0.00 0.00 57.07 56.10 1n5a s TYR 63 Cb -0.10 0.07 0.00 0.00 -1.10 0.00 0.00 41.96 40.83 1n5a s TYR 63 CO 0.39 -0.45 0.11 0.42 -2.51 0.00 0.00 175.55 173.50 1n5a s ILE 64 N -2.15 0.06 -0.18 -3.49 -1.09 -0.20 -3.23 121.20 110.93 1n5a s ILE 64 Ca -0.08 -0.51 -0.00 0.00 -2.23 0.00 0.00 60.65 57.83 1n5a s ILE 64 Cb -0.02 -0.33 0.01 0.00 -1.58 0.00 0.00 42.46 40.54 1n5a s ILE 64 CO -0.01 -0.28 -0.15 -0.22 -1.23 0.00 0.00 174.94 173.05 1n5a s LEU 65 N -0.94 2.41 -0.05 2.97 2.96 -1.26 -1.09 118.68 123.67 1n5a s LEU 65 Ca -0.10 -0.53 -0.00 0.00 -0.22 0.00 0.00 54.13 53.27 1n5a s LEU 65 Cb -0.06 -1.56 -0.03 0.00 0.50 0.00 0.00 46.19 45.04 1n5a s LEU 65 CO 0.01 0.02 -0.01 0.00 -1.32 0.00 0.00 176.35 175.05 1n5a s ALA 66 N 1.17 3.25 0.09 5.97 0.00 -0.09 -2.20 121.76 129.93 1n5a s ALA 66 Ca 0.01 -0.87 -0.10 0.00 0.00 0.00 0.00 51.96 51.01 1n5a s ALA 66 Cb -0.14 -1.39 0.00 0.00 0.00 0.00 0.00 23.12 21.59 1n5a s ALA 66 CO -0.06 0.61 0.21 -3.38 0.00 0.00 0.00 175.76 173.14 1n5a s HIS 67 N -0.95 0.10 0.06 0.00 -3.43 -0.90 0.99 115.29 111.16 1n5a s HIS 67 Ca 0.16 -0.49 -0.22 0.00 -0.80 0.00 0.00 55.06 53.71 1n5a s HIS 67 Cb -0.11 -0.02 0.05 0.00 -1.43 0.00 0.00 32.58 31.07 1n5a s HIS 67 CO 0.05 -0.55 0.52 -0.08 -2.00 0.00 0.00 174.74 172.68 1n5a s THR 68 N -3.69 0.03 0.38 -5.38 -1.32 -0.62 -1.42 115.64 103.62 1n5a s THR 68 Ca 0.03 -0.25 -0.27 0.00 -1.21 0.00 0.00 61.69 59.99 1n5a s THR 68 Cb 0.04 -0.99 -0.09 0.00 -1.51 0.00 0.00 72.50 69.94 1n5a s THR 68 CO -0.10 -0.14 1.31 -1.61 -2.21 0.00 0.00 174.62 171.87 1n5a s GLU 69 N -2.67 4.12 0.02 7.08 0.41 -1.26 -1.34 118.70 125.06 1n5a s GLU 69 Ca -0.04 2.19 -0.28 0.00 -0.41 0.00 0.00 54.97 56.43 1n5a s GLU 69 Cb -0.00 -2.88 0.08 0.00 -1.78 0.00 0.00 34.13 29.55 1n5a s GLU 69 CO -0.04 -0.38 0.71 -0.59 -0.49 0.00 0.00 175.26 174.47 1n5a s PHE 70 N -1.22 -0.55 -0.33 1.61 -0.71 -0.74 -4.84 117.98 111.21 1n5a s PHE 70 Ca 0.54 0.67 0.02 0.00 -1.04 0.00 0.00 56.93 57.12 1n5a s PHE 70 Cb -0.39 0.48 0.10 0.00 -1.21 0.00 0.00 43.02 42.01 1n5a s PHE 70 CO 0.51 -0.66 0.07 0.99 -1.34 0.00 0.00 175.22 174.79 1n5a s THR 71 N -2.36 1.74 0.33 -4.49 2.01 -1.26 -1.74 115.64 109.87 1n5a s THR 71 Ca -0.04 -2.01 -0.29 0.00 0.31 0.00 0.00 61.69 59.66 1n5a s THR 71 Cb -0.01 -2.30 -0.11 0.00 0.01 0.00 0.00 72.50 70.10 1n5a s THR 71 CO -0.02 -0.64 1.53 -2.16 -0.69 0.00 0.00 174.62 172.65 1n5a s PRO 72 N 1.15 4.13 0.45 4.92 0.04 -1.26 -4.75 135.00 139.68 1n5a s PRO 72 Ca 0.11 2.55 0.05 0.00 0.04 0.00 0.00 61.00 63.75 1n5a s PRO 72 Cb -0.18 -3.00 -0.05 0.00 0.04 0.00 0.00 34.50 31.30 1n5a s PRO 72 CO -0.14 -0.56 0.04 0.95 0.04 0.00 0.00 177.00 177.32 1n5a s THR 73 N -0.54 1.70 0.42 1.26 -4.23 -1.26 -0.63 115.64 112.36 1n5a s THR 73 Ca 0.58 -1.95 0.19 0.00 -1.18 0.00 0.00 61.69 59.32 1n5a s THR 73 Cb -0.47 -2.66 0.21 0.00 1.34 0.00 0.00 72.50 70.93 1n5a s THR 73 CO 0.55 0.00 1.99 -0.08 -0.54 0.00 0.00 174.62 176.54 1n5a h GLU 74 N 1.54 0.00 0.00 3.99 4.57 -1.97 -3.35 114.58 119.37 1n5a h GLU 74 Ca -0.44 0.00 -0.16 0.00 -1.18 0.00 0.00 59.36 57.58 1n5a h GLU 74 Cb 1.27 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 29.83 1n5a h GLU 74 CO 0.77 0.19 -1.81 2.41 -1.18 0.00 0.00 179.01 179.39 1n5a n THR 75 N -4.02 0.61 -2.43 0.32 -1.04 -1.26 -4.97 114.28 101.49 1n5a n THR 75 Ca -0.02 -0.48 -0.40 0.00 -2.04 0.00 0.00 64.05 61.11 1n5a n THR 75 Cb 0.27 -0.39 -0.04 0.00 -1.82 0.00 0.00 70.33 68.35 1n5a n THR 75 CO 0.00 0.00 0.00 -1.81 -0.64 0.00 0.00 175.07 172.62 1n5a s ASP 76 N -4.28 7.19 0.04 8.00 1.01 -1.26 -5.03 116.67 122.34 1n5a s ASP 76 Ca -0.06 2.30 0.05 0.00 0.71 0.00 0.00 52.55 55.55 1n5a s ASP 76 Cb 0.05 -2.63 -0.04 0.00 1.01 0.00 0.00 42.92 41.32 1n5a s ASP 76 CO 0.55 -0.22 -0.09 0.42 0.21 0.00 0.00 175.17 176.04 1n5a s THR 77 N -0.95 3.46 0.20 -1.27 -4.23 -1.26 -4.75 115.64 106.85 1n5a s THR 77 Ca 0.46 -0.97 0.11 0.00 -1.18 0.00 0.00 61.69 60.11 1n5a s THR 77 Cb -0.33 -2.54 -0.04 0.00 1.34 0.00 0.00 72.50 70.93 1n5a s THR 77 CO 0.41 0.30 -0.21 -0.31 -0.54 0.00 0.00 174.62 174.28 1n5a s TYR 78 N -1.05 2.37 0.31 3.99 1.51 -1.26 -1.19 117.35 122.02 1n5a s TYR 78 Ca 0.18 -0.33 -0.12 0.00 -1.01 0.00 0.00 57.07 55.79 1n5a s TYR 78 Cb -0.11 -1.16 0.02 0.00 -0.11 0.00 0.00 41.96 40.60 1n5a s TYR 78 CO 0.09 0.52 0.60 0.00 -1.11 0.00 0.00 175.55 175.65 1n5a s ALA 79 N -1.75 -0.29 -0.04 3.71 0.00 -0.85 -0.64 121.76 121.89 1n5a s ALA 79 Ca 0.22 -0.90 0.02 0.00 0.00 0.00 0.00 51.96 51.30 1n5a s ALA 79 Cb -0.08 0.95 0.01 0.00 0.00 0.00 0.00 23.12 24.01 1n5a s ALA 79 CO 0.11 -0.90 -0.06 0.00 0.00 0.00 0.00 175.76 174.91 1n5a s ARG 81 N 0.60 2.55 -0.00 0.00 3.52 0.28 -1.31 118.95 124.59 1n5a s ARG 81 Ca -0.08 -0.75 0.03 0.00 -0.13 0.00 0.00 55.73 54.79 1n5a s ARG 81 Cb -0.12 -2.38 -0.03 0.00 -1.56 0.00 0.00 34.95 30.86 1n5a s ARG 81 CO 0.00 -0.27 -0.05 0.08 -0.81 0.00 0.00 175.30 174.26 1n5a s VAL 82 N 1.37 3.79 -0.06 7.11 1.01 0.28 -0.49 120.40 133.41 1n5a s VAL 82 Ca 0.03 -0.71 0.02 0.00 0.00 0.00 0.00 61.98 61.33 1n5a s VAL 82 Cb -0.14 -2.66 0.02 0.00 0.00 0.00 0.00 36.38 33.60 1n5a s VAL 82 CO -0.11 0.40 -0.10 -0.75 0.00 0.00 0.00 175.10 174.54 1n5a s LYS 83 N -1.42 1.46 -0.05 2.72 2.20 0.72 -1.08 119.74 124.30 1n5a s LYS 83 Ca 0.17 -0.32 -0.23 0.00 -0.36 0.00 0.00 55.97 55.23 1n5a s LYS 83 Cb -0.11 -1.26 0.05 0.00 -1.51 0.00 0.00 37.83 35.00 1n5a s LYS 83 CO 0.08 -0.01 0.50 -1.58 -0.36 0.00 0.00 175.35 173.98 1n5a s HIS 84 N 0.76 -0.44 0.61 4.03 2.46 -1.26 -0.69 115.29 120.76 1n5a s HIS 84 Ca -0.13 0.78 0.32 0.00 0.47 0.00 0.00 55.06 56.49 1n5a s HIS 84 Cb -0.15 0.25 1.79 0.00 -0.13 0.00 0.00 32.58 34.34 1n5a s HIS 84 CO 0.02 -0.48 2.13 -0.44 -2.47 0.00 0.00 174.74 173.50 1n5a h ASP 85 N 3.59 0.00 0.95 9.88 3.32 -1.93 -0.88 116.42 131.35 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 0.37 0.00 0.00 -1.54 -1.72 0.00 0.00 179.24 176.35 1n5a n SER 86 N -3.57 0.59 -4.23 6.45 3.41 -1.26 -4.74 113.62 110.27 1n5a n SER 86 Ca 0.00 0.61 -0.32 0.00 -0.26 0.00 0.00 58.87 58.90 1n5a n SER 86 Cb 0.28 -0.75 -0.17 0.00 -0.26 0.00 0.00 64.21 63.31 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 -3.19 3.07 0.27 4.33 -1.94 -0.34 -4.89 119.30 116.60 1n5a s MET 87 Ca 0.07 -0.87 -0.02 0.00 -1.71 0.00 0.00 55.69 53.16 1n5a s MET 87 Cb 0.11 -2.32 0.42 0.00 2.01 0.00 0.00 34.83 35.05 1n5a s MET 87 CO 0.45 0.18 1.88 0.00 -0.01 0.00 0.00 175.02 177.52 1n5a h ALA 88 N 6.72 1.40 -2.22 3.03 0.00 -1.85 -3.43 119.26 122.90 1n5a h ALA 88 Ca -0.19 -0.02 -0.43 0.00 0.00 0.00 0.00 54.91 54.27 1n5a h ALA 88 Cb 1.24 -0.30 -0.14 0.00 0.00 0.00 0.00 17.79 18.58 1n5a h ALA 88 CO 0.47 0.43 -0.73 -1.21 0.00 0.00 0.00 179.25 178.21 1n5a s GLU 89 N -6.03 1.28 0.34 0.00 2.02 -1.26 -5.07 118.70 109.98 1n5a s GLU 89 Ca -0.12 -1.57 -0.29 0.00 0.02 0.00 0.00 54.97 53.01 1n5a s GLU 89 Cb 0.20 -1.04 -0.10 0.00 0.10 0.00 0.00 34.13 33.29 1n5a s GLU 89 CO 0.81 0.17 1.34 -2.14 0.02 0.00 0.00 175.26 175.46 1n5a s PRO 90 N -3.66 4.32 -0.14 0.39 0.02 -1.26 -4.88 135.00 129.78 1n5a s PRO 90 Ca 0.21 2.27 -0.07 0.00 0.02 0.00 0.00 61.00 63.43 1n5a s PRO 90 Cb -0.00 -3.05 -0.04 0.00 0.02 0.00 0.00 34.50 31.42 1n5a s PRO 90 CO 0.06 -0.24 0.12 0.21 -0.33 0.00 0.00 177.00 176.81 1n5a s LYS 91 N -1.82 3.65 -0.11 5.54 2.20 -0.24 -4.90 119.74 124.06 1n5a s LYS 91 Ca 0.50 -0.20 0.02 0.00 -0.36 0.00 0.00 55.97 55.93 1n5a s LYS 91 Cb -0.41 -3.22 -0.01 0.00 -1.51 0.00 0.00 37.83 32.69 1n5a s LYS 91 CO 0.54 0.60 -0.19 0.99 -0.36 0.00 0.00 175.35 176.93 1n5a s THR 92 N -0.51 2.51 -0.06 3.43 2.01 -1.26 -0.56 115.64 121.20 1n5a s THR 92 Ca 0.12 -0.86 0.03 0.00 0.31 0.00 0.00 61.69 61.30 1n5a s THR 92 Cb -0.12 -2.01 0.00 0.00 0.01 0.00 0.00 72.50 70.39 1n5a s THR 92 CO 0.02 0.54 -0.17 0.68 -0.69 0.00 0.00 174.62 175.01 1n5a s VAL 93 N 0.34 1.43 0.22 3.82 -7.23 -0.43 -4.95 120.40 113.60 1n5a s VAL 93 Ca -0.15 -0.68 -0.22 0.00 -1.81 0.00 0.00 61.98 59.12 1n5a s VAL 93 Cb -0.17 -1.26 -0.08 0.00 0.56 0.00 0.00 36.38 35.43 1n5a s VAL 93 CO 0.08 0.42 0.76 -0.31 -0.31 0.00 0.00 175.10 175.73 1n5a s TYR 94 N 0.32 3.72 0.15 2.82 2.02 -1.26 -1.42 117.35 123.70 1n5a s TYR 94 Ca -0.10 1.49 -0.31 0.00 -0.37 0.00 0.00 57.07 57.77 1n5a s TYR 94 Cb -0.14 -2.69 -0.09 0.00 -0.40 0.00 0.00 41.96 38.64 1n5a s TYR 94 CO 0.04 0.37 1.43 -0.46 -1.57 0.00 0.00 175.55 175.37 1n5a s TRP 95 N -1.43 3.18 -0.28 2.71 -0.00 0.18 -4.85 118.94 118.45 1n5a s TRP 95 Ca 0.42 0.89 0.03 0.00 -0.00 0.00 0.00 56.10 57.44 1n5a s TRP 95 Cb -0.18 -3.75 0.07 0.00 -0.00 0.00 0.00 33.47 29.61 1n5a s TRP 95 CO 0.22 -2.64 -0.04 0.34 -0.00 0.00 0.00 176.95 174.83 1n5a s ASP 96 N 0.98 4.39 0.59 5.86 -1.08 -1.26 -4.73 116.67 121.43 1n5a s ASP 96 Ca 0.65 -1.57 0.29 0.00 -0.52 0.00 0.00 52.55 51.39 1n5a s ASP 96 Cb -0.39 -1.46 1.45 0.00 -1.46 0.00 0.00 42.92 41.06 1n5a s ASP 96 CO 0.32 -0.26 1.86 0.08 0.52 0.00 0.00 175.17 177.69 1n5a h ARG 97 N 7.78 0.00 -0.01 4.34 0.11 -1.95 -3.49 114.38 121.17 1n5a h ARG 97 Ca -0.14 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.94 1n5a h ARG 97 Cb 1.04 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.12 1n5a h ARG 97 CO 0.47 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.29