#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n59 s GLN 2 N 0.00 0.78 -0.04 6.28 -0.21 -1.26 -4.49 119.66 120.72 1n59 s GLN 2 Ca 0.00 -0.29 0.00 0.00 0.02 0.00 0.00 55.36 55.09 1n59 s GLN 2 Cb 0.00 -0.75 0.02 0.00 1.00 0.00 0.00 33.01 33.28 1n59 s GLN 2 CO 0.00 0.15 -0.02 0.15 -2.12 0.00 0.00 175.29 173.45 1n59 s LYS 3 N -0.02 0.56 0.26 2.91 1.02 -1.05 -4.97 119.74 118.45 1n59 s LYS 3 Ca 0.00 0.00 -0.30 0.00 0.02 0.00 0.00 55.97 55.70 1n59 s LYS 3 Cb -0.06 -0.69 -0.09 0.00 -0.52 0.00 0.00 37.83 36.47 1n59 s LYS 3 CO -0.00 -0.13 1.05 0.99 -0.92 0.00 0.00 175.35 176.34 1n59 s THR 4 N 1.09 3.69 1.23 2.17 2.01 -1.26 -2.66 115.64 121.91 1n59 s THR 4 Ca -0.09 1.68 -0.17 0.00 0.31 0.00 0.00 61.69 63.43 1n59 s THR 4 Cb -0.14 -4.07 0.30 0.00 0.01 0.00 0.00 72.50 68.60 1n59 s THR 4 CO -0.01 0.39 1.01 -2.16 -0.69 0.00 0.00 174.62 173.16 1n59 s PRO 5 N -1.26 -1.45 -0.34 4.92 0.04 -1.26 -4.56 135.00 131.10 1n59 s PRO 5 Ca 0.44 0.45 -0.01 0.00 0.04 0.00 0.00 61.00 61.92 1n59 s PRO 5 Cb -0.30 -1.52 0.11 0.00 0.04 0.00 0.00 34.50 32.83 1n59 s PRO 5 CO 0.38 -3.97 0.15 -0.65 0.04 0.00 0.00 177.00 172.94 1n59 s GLN 6 N -4.83 0.69 -0.68 4.56 -1.52 -0.05 -4.92 119.66 112.92 1n59 s GLN 6 Ca 0.68 -1.19 -0.27 0.00 -1.95 0.00 0.00 55.36 52.63 1n59 s GLN 6 Cb -0.19 -1.78 0.03 0.00 -0.22 0.00 0.00 33.01 30.85 1n59 s GLN 6 CO 0.61 -1.06 1.22 0.42 -0.25 0.00 0.00 175.29 176.23 1n59 s ILE 7 N 1.38 3.87 -0.12 1.08 1.01 -1.26 -2.53 121.20 124.63 1n59 s ILE 7 Ca 0.13 0.51 -0.08 0.00 0.00 0.00 0.00 60.65 61.20 1n59 s ILE 7 Cb -0.19 -4.84 -0.04 0.00 0.01 0.00 0.00 42.46 37.40 1n59 s ILE 7 CO -0.18 -1.66 0.18 -1.10 0.00 0.00 0.00 174.94 172.18 1n59 s GLN 8 N 5.35 3.61 -0.01 2.79 -0.21 -0.06 -4.93 119.66 126.20 1n59 s GLN 8 Ca 0.36 -0.07 0.08 0.00 0.02 0.00 0.00 55.36 55.75 1n59 s GLN 8 Cb -0.08 -3.23 -0.02 0.00 1.00 0.00 0.00 33.01 30.68 1n59 s GLN 8 CO 0.18 0.70 -0.24 0.08 -2.12 0.00 0.00 175.29 173.89 1n59 s VAL 9 N -0.84 1.91 0.00 1.09 1.01 -1.26 -0.96 120.40 121.36 1n59 s VAL 9 Ca 0.15 -1.05 -0.29 0.00 0.00 0.00 0.00 61.98 60.79 1n59 s VAL 9 Cb -0.12 -1.59 0.10 0.00 0.00 0.00 0.00 36.38 34.77 1n59 s VAL 9 CO 0.04 0.53 1.11 -0.72 0.00 0.00 0.00 175.10 176.06 1n59 s TYR 10 N -0.58 -0.13 0.44 5.22 -0.85 0.41 -4.77 117.35 117.09 1n59 s TYR 10 Ca 0.09 -0.02 0.07 0.00 -0.52 0.00 0.00 57.07 56.69 1n59 s TYR 10 Cb -0.09 0.57 -0.01 0.00 0.38 0.00 0.00 41.96 42.80 1n59 s TYR 10 CO -0.01 -0.47 0.39 -1.54 -1.52 0.00 0.00 175.55 172.40 1n59 s SER 11 N -2.74 4.96 -0.00 -0.18 1.04 -1.26 0.19 113.70 115.71 1n59 s SER 11 Ca 0.11 -0.83 -0.20 0.00 0.48 0.00 0.00 55.95 55.51 1n59 s SER 11 Cb 0.01 -0.40 -0.27 0.00 0.10 0.00 0.00 66.02 65.46 1n59 s SER 11 CO -0.03 -0.73 1.04 -0.09 0.98 0.00 0.00 173.24 174.41 1n59 h ARG 12 N 0.98 0.42 -6.54 4.02 1.12 -1.76 -3.46 114.38 109.15 1n59 h ARG 12 Ca -0.40 -0.53 -0.64 0.00 -1.11 0.00 0.00 59.98 57.29 1n59 h ARG 12 Cb 1.27 0.17 -0.17 0.00 -0.01 0.00 0.00 29.97 31.23 1n59 h ARG 12 CO 0.57 1.19 -0.79 -1.01 -3.11 0.00 0.00 179.97 176.82 1n59 s HIS 13 N -2.95 2.38 0.27 2.20 3.76 -1.26 -5.04 115.29 114.65 1n59 s HIS 13 Ca -0.13 -0.32 -0.30 0.00 -0.15 0.00 0.00 55.06 54.15 1n59 s HIS 13 Cb 0.03 -1.16 -0.11 0.00 1.11 0.00 0.00 32.58 32.45 1n59 s HIS 13 CO 0.84 0.52 1.61 -2.14 -0.85 0.00 0.00 174.74 174.72 1n59 s PRO 14 N -2.79 4.14 0.22 8.40 0.02 -1.26 -4.83 135.00 138.91 1n59 s PRO 14 Ca 0.23 2.55 -0.31 0.00 0.02 0.00 0.00 61.00 63.49 1n59 s PRO 14 Cb -0.08 -3.05 -0.11 0.00 0.02 0.00 0.00 34.50 31.29 1n59 s PRO 14 CO 0.12 -0.64 1.57 -2.14 -0.33 0.00 0.00 177.00 175.57 1n59 s PRO 15 N -0.07 4.19 -0.04 5.54 0.02 -1.26 -5.03 135.00 138.34 1n59 s PRO 15 Ca 0.66 2.44 -0.02 0.00 0.02 0.00 0.00 61.00 64.10 1n59 s PRO 15 Cb -0.47 -3.10 0.03 0.00 0.02 0.00 0.00 34.50 30.98 1n59 s PRO 15 CO 0.43 -0.59 0.06 -1.21 -0.33 0.00 0.00 177.00 175.36 1n59 s GLU 16 N 0.36 -0.05 0.26 5.54 2.02 -1.26 -5.12 118.70 120.46 1n59 s GLU 16 Ca 0.66 0.36 -0.29 0.00 0.02 0.00 0.00 54.97 55.72 1n59 s GLU 16 Cb -0.45 -0.52 -0.14 0.00 0.10 0.00 0.00 34.13 33.12 1n59 s GLU 16 CO 0.38 -0.32 1.03 0.09 0.02 0.00 0.00 175.26 176.46 1n59 n ASN 17 N 5.24 1.24 0.00 -0.19 4.13 -1.26 -1.93 115.26 122.49 1n59 n ASN 17 Ca -0.04 1.17 0.00 0.00 1.68 0.00 0.00 54.58 57.39 1n59 n ASN 17 Cb 0.50 -1.26 0.00 0.00 -1.54 0.00 0.00 39.78 37.48 1n59 n ASN 17 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1n59 n GLY 18 N 1.43 0.36 3.11 7.41 0.00 -0.99 -5.00 105.19 111.52 1n59 n GLY 18 Ca 0.11 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 1n59 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1n59 s LYS 19 N -0.55 2.90 0.55 1.61 2.20 -0.81 -5.04 119.74 120.60 1n59 s LYS 19 Ca 0.00 -0.80 -0.21 0.00 -0.36 0.00 0.00 55.97 54.60 1n59 s LYS 19 Cb 0.00 -2.49 -0.06 0.00 -1.51 0.00 0.00 37.83 33.77 1n59 s LYS 19 CO 0.00 -0.19 1.19 -2.30 -0.36 0.00 0.00 175.35 173.69 1n59 n PRO 20 N 4.57 1.39 -1.25 4.03 -0.02 -1.26 -4.36 135.00 138.10 1n59 n PRO 20 Ca -0.20 0.52 0.00 0.00 -2.02 0.00 0.00 63.50 61.79 1n59 n PRO 20 Cb 0.50 -2.38 0.00 0.00 -0.02 0.00 0.00 33.50 31.60 1n59 n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1n59 n ASN 21 N -0.74 0.00 -4.01 2.55 2.85 0.22 -5.00 115.26 111.13 1n59 n ASN 21 Ca 0.11 -0.90 -0.17 0.00 -0.11 0.00 0.00 54.58 53.51 1n59 n ASN 21 Cb 0.45 0.00 -0.14 0.00 1.24 0.00 0.00 39.78 41.32 1n59 n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1n59 s ILE 22 N -2.58 0.61 -0.10 -1.44 1.01 -1.26 -2.26 121.20 115.18 1n59 s ILE 22 Ca 0.00 -0.39 -0.04 0.00 0.00 0.00 0.00 60.65 60.23 1n59 s ILE 22 Cb 0.00 -0.53 -0.04 0.00 0.01 0.00 0.00 42.46 41.91 1n59 s ILE 22 CO 0.00 0.13 0.04 -0.22 0.00 0.00 0.00 174.94 174.90 1n59 s LEU 23 N -0.29 3.82 -0.03 2.97 2.96 0.44 -1.91 118.68 126.64 1n59 s LEU 23 Ca 0.02 0.22 0.05 0.00 -0.22 0.00 0.00 54.13 54.21 1n59 s LEU 23 Cb -0.03 -1.90 -0.01 0.00 0.50 0.00 0.00 46.19 44.75 1n59 s LEU 23 CO -0.00 0.37 -0.19 0.20 -1.32 0.00 0.00 176.35 175.40 1n59 s ASN 24 N -0.79 2.30 -0.36 3.68 0.01 0.50 -1.46 114.94 118.83 1n59 s ASN 24 Ca 0.12 -0.36 0.02 0.00 -0.71 0.00 0.00 52.86 51.93 1n59 s ASN 24 Cb -0.12 -0.41 0.11 0.00 0.41 0.00 0.00 41.25 41.23 1n59 s ASN 24 CO 0.03 0.21 0.10 0.00 -1.51 0.00 0.00 177.10 175.93 1n59 s TYR 26 N 0.97 3.46 -0.26 0.00 5.04 -0.13 -2.09 117.35 124.33 1n59 s TYR 26 Ca 0.12 0.97 -0.03 0.00 -2.44 0.00 0.00 57.07 55.68 1n59 s TYR 26 Cb -0.20 -2.71 0.02 0.00 0.35 0.00 0.00 41.96 39.42 1n59 s TYR 26 CO -0.12 -0.01 -0.03 0.08 -1.34 0.00 0.00 175.55 174.13 1n59 s VAL 27 N 1.27 3.17 0.27 3.14 1.01 -0.01 -0.88 120.40 128.39 1n59 s VAL 27 Ca 0.29 -0.90 0.02 0.00 0.00 0.00 0.00 61.98 61.40 1n59 s VAL 27 Cb -0.16 -2.60 -0.05 0.00 0.00 0.00 0.00 36.38 33.56 1n59 s VAL 27 CO 0.12 0.19 0.07 0.42 0.00 0.00 0.00 175.10 175.91 1n59 s THR 28 N 1.38 0.79 -1.34 3.92 -4.23 -1.05 -1.09 115.64 114.02 1n59 s THR 28 Ca 0.01 -2.00 -0.08 0.00 -1.18 0.00 0.00 61.69 58.44 1n59 s THR 28 Cb -0.16 -2.65 0.01 0.00 1.34 0.00 0.00 72.50 71.04 1n59 s THR 28 CO -0.03 -0.04 1.15 0.00 -0.54 0.00 0.00 174.62 175.16 1n59 n GLN 29 N -0.52 -7.66 -4.39 3.99 6.02 -0.72 -0.87 117.38 113.23 1n59 n GLN 29 Ca -0.01 0.82 -0.28 0.00 -0.01 0.00 0.00 57.00 57.52 1n59 n GLN 29 Cb 0.66 -5.86 -0.12 0.00 1.02 0.00 0.00 30.24 25.94 1n59 n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1n59 s PHE 30 N -3.33 2.34 -0.25 1.08 -0.71 -1.04 -4.24 117.98 111.83 1n59 s PHE 30 Ca 0.50 -0.35 -0.17 0.00 -1.04 0.00 0.00 56.93 55.87 1n59 s PHE 30 Cb -0.22 -1.22 0.07 0.00 -1.21 0.00 0.00 43.02 40.44 1n59 s PHE 30 CO 0.74 0.41 0.64 -1.58 -1.34 0.00 0.00 175.22 174.09 1n59 s HIS 31 N -1.34 -0.89 1.08 3.49 2.46 -1.09 0.09 115.29 119.09 1n59 s HIS 31 Ca 0.18 1.89 -0.14 0.00 0.47 0.00 0.00 55.06 57.46 1n59 s HIS 31 Cb -0.09 0.47 0.23 0.00 -0.13 0.00 0.00 32.58 33.06 1n59 s HIS 31 CO 0.08 -0.45 1.08 -1.25 -2.47 0.00 0.00 174.74 171.74 1n59 s PRO 32 N 1.22 -0.26 0.43 2.88 0.04 -1.26 -2.52 135.00 135.53 1n59 s PRO 32 Ca -0.07 0.40 0.30 0.00 0.04 0.00 0.00 61.00 61.67 1n59 s PRO 32 Cb -0.05 -1.67 1.23 0.00 0.04 0.00 0.00 34.50 34.05 1n59 s PRO 32 CO -0.13 -3.17 1.88 -1.00 0.04 0.00 0.00 177.00 174.62 1n59 h PRO 33 N -2.21 0.00 -6.29 0.56 0.13 -1.99 -3.43 132.00 118.77 1n59 h PRO 33 Ca -0.54 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.03 1n59 h PRO 33 Cb 1.33 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.43 1n59 h PRO 33 CO 0.52 0.00 1.09 -1.58 -0.23 0.00 0.00 178.00 177.80 1n59 s HIS 34 N -3.53 2.21 -0.02 1.56 2.46 -1.26 -4.95 115.29 111.76 1n59 s HIS 34 Ca 0.02 0.59 -0.15 0.00 0.47 0.00 0.00 55.06 56.00 1n59 s HIS 34 Cb 0.09 -3.95 0.02 0.00 -0.13 0.00 0.00 32.58 28.61 1n59 s HIS 34 CO 0.48 -2.75 0.31 -1.50 -2.47 0.00 0.00 174.74 168.81 1n59 s ILE 35 N 4.97 0.06 -0.12 0.89 2.07 -1.26 -4.42 121.20 123.38 1n59 s ILE 35 Ca 0.69 -0.47 0.02 0.00 -1.41 0.00 0.00 60.65 59.48 1n59 s ILE 35 Cb -0.24 -0.61 -0.00 0.00 0.13 0.00 0.00 42.46 41.74 1n59 s ILE 35 CO 0.28 -0.26 -0.20 -0.70 -1.91 0.00 0.00 174.94 172.15 1n59 s GLU 36 N -1.29 3.14 -0.13 3.50 2.12 -0.07 -4.99 118.70 120.97 1n59 s GLU 36 Ca -0.13 -0.82 -0.00 0.00 0.36 0.00 0.00 54.97 54.38 1n59 s GLU 36 Cb -0.05 -2.43 0.02 0.00 0.26 0.00 0.00 34.13 31.93 1n59 s GLU 36 CO 0.04 0.15 -0.10 0.42 -0.54 0.00 0.00 175.26 175.23 1n59 s ILE 37 N 0.45 1.26 0.14 -3.70 1.01 -1.26 -1.24 121.20 117.86 1n59 s ILE 37 Ca -0.14 -0.46 0.10 0.00 0.00 0.00 0.00 60.65 60.16 1n59 s ILE 37 Cb -0.17 -1.24 -0.04 0.00 0.01 0.00 0.00 42.46 41.02 1n59 s ILE 37 CO 0.06 0.39 -0.23 -1.10 0.00 0.00 0.00 174.94 174.05 1n59 s GLN 38 N 1.61 1.55 -0.11 2.79 -0.21 -0.91 -5.00 119.66 119.39 1n59 s GLN 38 Ca 0.05 -1.33 -0.01 0.00 0.02 0.00 0.00 55.36 54.08 1n59 s GLN 38 Cb -0.13 -1.96 -0.03 0.00 1.00 0.00 0.00 33.01 31.90 1n59 s GLN 38 CO -0.09 0.45 -0.06 -1.64 -2.12 0.00 0.00 175.29 171.83 1n59 s MET 39 N -2.22 3.16 0.04 2.91 -1.94 -1.26 -1.55 119.30 118.44 1n59 s MET 39 Ca 0.17 -0.54 0.09 0.00 -1.71 0.00 0.00 55.69 53.70 1n59 s MET 39 Cb -0.10 -2.73 -0.03 0.00 2.01 0.00 0.00 34.83 33.99 1n59 s MET 39 CO 0.08 0.47 -0.25 -0.51 -0.01 0.00 0.00 175.02 174.81 1n59 s LEU 40 N -0.28 2.25 -0.17 -0.03 1.43 0.10 0.29 118.68 122.27 1n59 s LEU 40 Ca 0.04 -0.56 -0.00 0.00 -1.03 0.00 0.00 54.13 52.58 1n59 s LEU 40 Cb -0.13 -1.33 0.04 0.00 0.03 0.00 0.00 46.19 44.80 1n59 s LEU 40 CO 0.02 0.26 -0.06 -0.75 0.23 0.00 0.00 176.35 176.05 1n59 s LYS 41 N -1.25 1.54 -1.42 1.70 2.20 0.54 -0.44 119.74 122.60 1n59 s LYS 41 Ca 0.12 -0.55 -0.09 0.00 -0.36 0.00 0.00 55.97 55.09 1n59 s LYS 41 Cb -0.10 -2.04 0.04 0.00 -1.51 0.00 0.00 37.83 34.22 1n59 s LYS 41 CO 0.02 -0.42 0.99 0.09 -0.36 0.00 0.00 175.35 175.68 1n59 n ASN 42 N 4.85 -4.40 0.00 1.43 3.02 0.17 0.02 115.26 120.35 1n59 n ASN 42 Ca -0.12 -0.71 0.00 0.00 -0.03 0.00 0.00 54.58 53.71 1n59 n ASN 42 Cb 0.48 -4.31 0.00 0.00 -0.61 0.00 0.00 39.78 35.34 1n59 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1n59 n GLY 43 N -1.72 2.23 3.88 7.41 0.00 -1.26 -4.98 105.19 110.75 1n59 n GLY 43 Ca -0.05 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.65 1n59 n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1n59 s LYS 44 N 0.00 3.77 0.18 1.61 2.20 0.10 -4.98 119.74 122.63 1n59 s LYS 44 Ca 0.00 0.23 -0.24 0.00 -0.36 0.00 0.00 55.97 55.60 1n59 s LYS 44 Cb 0.00 -2.66 -0.08 0.00 -1.51 0.00 0.00 37.83 33.58 1n59 s LYS 44 CO 0.00 0.31 0.77 0.21 -0.36 0.00 0.00 175.35 176.28 1n59 s LYS 45 N -2.89 4.48 -0.11 4.03 2.20 -1.26 0.20 119.74 126.39 1n59 s LYS 45 Ca 0.47 1.08 -0.17 0.00 -0.36 0.00 0.00 55.97 56.99 1n59 s LYS 45 Cb -0.11 -3.15 -0.04 0.00 -1.51 0.00 0.00 37.83 33.02 1n59 s LYS 45 CO 0.22 0.52 0.44 0.42 -0.36 0.00 0.00 175.35 176.59 1n59 s ILE 46 N -1.26 5.19 -0.06 5.43 1.01 0.14 -4.82 121.20 126.83 1n59 s ILE 46 Ca 0.38 0.87 -0.19 0.00 0.00 0.00 0.00 60.65 61.71 1n59 s ILE 46 Cb -0.21 -3.78 -0.14 0.00 0.01 0.00 0.00 42.46 38.34 1n59 s ILE 46 CO 0.25 0.36 0.74 1.55 0.00 0.00 0.00 174.94 177.83 1n59 h PRO 47 N 6.53 -0.20 -5.23 2.79 0.13 -1.96 -3.40 132.00 130.67 1n59 h PRO 47 Ca -0.42 0.01 -0.48 0.00 -0.87 0.00 0.00 66.00 64.24 1n59 h PRO 47 Cb 1.18 0.04 -0.03 0.00 0.13 0.00 0.00 31.00 32.33 1n59 h PRO 47 CO 0.74 0.21 1.65 1.17 -0.23 0.00 0.00 178.00 181.54 1n59 n LYS 48 N -4.90 1.91 -5.06 0.86 0.00 -1.26 -4.88 118.16 104.82 1n59 n LYS 48 Ca -0.07 -2.47 -0.29 0.00 0.00 0.00 0.00 58.31 55.48 1n59 n LYS 48 Cb 0.25 -3.49 -0.16 0.00 0.00 0.00 0.00 35.03 31.63 1n59 n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1n59 s VAL 49 N 8.16 1.76 -0.07 3.15 1.01 -1.26 -4.58 120.40 128.57 1n59 s VAL 49 Ca 0.62 -0.90 -0.02 0.00 0.00 0.00 0.00 61.98 61.68 1n59 s VAL 49 Cb 0.04 -1.50 -0.04 0.00 0.00 0.00 0.00 36.38 34.89 1n59 s VAL 49 CO 0.11 0.50 0.05 -1.61 0.00 0.00 0.00 175.10 174.15 1n59 s GLU 50 N -0.06 3.08 -0.09 2.72 2.02 -0.78 -4.97 118.70 120.62 1n59 s GLU 50 Ca -0.04 -0.38 -0.00 0.00 0.02 0.00 0.00 54.97 54.56 1n59 s GLU 50 Cb -0.13 -2.88 -0.03 0.00 0.10 0.00 0.00 34.13 31.19 1n59 s GLU 50 CO 0.03 0.70 -0.06 -1.64 0.02 0.00 0.00 175.26 174.31 1n59 s MET 51 N -1.16 3.03 0.26 1.61 -1.94 -1.26 -1.87 119.30 117.98 1n59 s MET 51 Ca 0.16 -0.54 -0.17 0.00 -1.71 0.00 0.00 55.69 53.43 1n59 s MET 51 Cb -0.12 -2.68 0.06 0.00 2.01 0.00 0.00 34.83 34.11 1n59 s MET 51 CO 0.06 0.53 0.87 -1.13 -0.01 0.00 0.00 175.02 175.34 1n59 n SER 52 N 2.63 -1.88 -3.76 3.03 3.41 0.26 -5.01 113.62 112.31 1n59 n SER 52 Ca -0.18 -2.15 -0.27 0.00 -0.26 0.00 0.00 58.87 56.01 1n59 n SER 52 Cb 0.53 3.09 0.05 0.00 -0.26 0.00 0.00 64.21 67.62 1n59 n SER 52 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1n59 n ASP 53 N -1.37 -5.20 -4.77 4.04 9.92 -1.26 -1.87 116.55 116.04 1n59 n ASP 53 Ca -0.05 -0.68 -0.34 0.00 -0.53 0.00 0.00 54.79 53.20 1n59 n ASP 53 Cb 0.55 -4.42 0.03 0.00 -0.64 0.00 0.00 41.12 36.64 1n59 n ASP 53 CO 0.00 0.00 0.00 -0.32 0.13 0.00 0.00 177.20 177.01 1n59 s MET 54 N -6.42 3.03 0.02 -1.24 1.75 -1.26 -4.46 119.30 110.72 1n59 s MET 54 Ca 0.58 1.45 -0.28 0.00 -1.25 0.00 0.00 55.69 56.18 1n59 s MET 54 Cb -0.27 -1.98 0.10 0.00 2.84 0.00 0.00 34.83 35.52 1n59 s MET 54 CO 0.78 -1.08 1.24 -1.54 -0.65 0.00 0.00 175.02 173.78 1n59 s SER 55 N -2.32 -0.03 0.48 1.11 1.04 -0.13 -4.98 113.70 108.87 1n59 s SER 55 Ca 0.69 -0.24 0.02 0.00 0.48 0.00 0.00 55.95 56.90 1n59 s SER 55 Cb -0.21 0.21 -0.02 0.00 0.10 0.00 0.00 66.02 66.10 1n59 s SER 55 CO 0.36 -0.41 0.03 -0.36 0.98 0.00 0.00 173.24 173.84 1n59 s PHE 56 N -2.30 1.89 0.33 5.02 0.08 -1.26 -1.20 117.98 120.54 1n59 s PHE 56 Ca 0.20 -1.01 0.01 0.00 0.12 0.00 0.00 56.93 56.25 1n59 s PHE 56 Cb 0.02 -1.52 0.01 0.00 -0.57 0.00 0.00 43.02 40.96 1n59 s PHE 56 CO -0.01 0.12 0.10 -1.13 -0.10 0.00 0.00 175.22 174.20 1n59 n SER 57 N -1.25 2.58 0.19 1.36 3.41 -1.16 -4.91 113.62 113.84 1n59 n SER 57 Ca -0.15 -2.32 0.14 0.00 -0.26 0.00 0.00 58.87 56.28 1n59 n SER 57 Cb 0.67 0.13 0.61 0.00 -0.26 0.00 0.00 64.21 65.36 1n59 n SER 57 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 1n59 h LYS 58 N 0.00 0.00 0.00 4.33 3.64 -2.02 -0.48 116.57 122.04 1n59 h LYS 58 Ca -0.25 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.13 1n59 h LYS 58 Cb 0.80 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.62 1n59 h LYS 58 CO 0.40 0.00 -0.26 -3.47 -2.27 0.00 0.00 179.45 173.85 1n59 n ASP 59 N -2.56 0.70 0.00 4.20 -0.08 -1.26 -4.95 116.55 112.60 1n59 n ASP 59 Ca 0.01 0.36 0.00 0.00 -1.51 0.00 0.00 54.79 53.65 1n59 n ASP 59 Cb 0.22 -0.37 0.00 0.00 2.34 0.00 0.00 41.12 43.31 1n59 n ASP 59 CO 0.00 0.00 0.00 0.79 0.12 0.00 0.00 177.20 178.11 1n59 n TRP 60 N -2.12 0.00 -3.03 -0.67 7.02 -0.19 -5.04 117.44 113.41 1n59 n TRP 60 Ca 0.05 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.17 1n59 n TRP 60 Cb 0.42 -0.25 -0.06 0.00 -2.42 0.00 0.00 31.31 29.00 1n59 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1n59 s SER 61 N -2.24 7.05 0.47 -0.99 1.04 -1.26 -4.72 113.70 113.05 1n59 s SER 61 Ca 0.00 1.49 -0.19 0.00 0.48 0.00 0.00 55.95 57.72 1n59 s SER 61 Cb 0.00 -2.45 -0.09 0.00 0.10 0.00 0.00 66.02 63.58 1n59 s SER 61 CO 0.00 -0.05 0.99 -0.36 0.98 0.00 0.00 173.24 174.79 1n59 s PHE 62 N -1.66 3.24 -0.04 5.02 0.40 0.11 -2.99 117.98 122.05 1n59 s PHE 62 Ca 0.47 1.56 0.01 0.00 -0.60 0.00 0.00 56.93 58.38 1n59 s PHE 62 Cb -0.15 -2.90 0.02 0.00 0.51 0.00 0.00 43.02 40.50 1n59 s PHE 62 CO 0.20 -0.42 -0.03 0.71 0.70 0.00 0.00 175.22 176.38 1n59 s TYR 63 N -2.25 0.63 -0.01 0.36 1.51 -0.34 -1.75 117.35 115.50 1n59 s TYR 63 Ca 0.63 -0.15 -0.05 0.00 -1.01 0.00 0.00 57.07 56.48 1n59 s TYR 63 Cb -0.12 -0.59 0.00 0.00 -0.11 0.00 0.00 41.96 41.15 1n59 s TYR 63 CO 0.20 -0.17 0.11 -1.50 -1.11 0.00 0.00 175.55 173.09 1n59 s ILE 64 N 0.92 0.06 0.03 2.71 2.07 -0.25 -0.95 121.20 125.79 1n59 s ILE 64 Ca -0.11 -0.48 0.05 0.00 -1.41 0.00 0.00 60.65 58.70 1n59 s ILE 64 Cb -0.14 -0.33 -0.03 0.00 0.13 0.00 0.00 42.46 42.09 1n59 s ILE 64 CO -0.00 -0.26 -0.10 -0.22 -1.91 0.00 0.00 174.94 172.45 1n59 s LEU 65 N -0.89 3.03 -0.09 8.50 2.96 -0.78 -0.83 118.68 130.59 1n59 s LEU 65 Ca -0.10 -0.25 0.01 0.00 -0.22 0.00 0.00 54.13 53.57 1n59 s LEU 65 Cb -0.06 -1.76 0.02 0.00 0.50 0.00 0.00 46.19 44.89 1n59 s LEU 65 CO 0.01 0.26 -0.09 0.00 -1.32 0.00 0.00 176.35 175.21 1n59 s ALA 66 N -1.02 1.21 0.36 5.97 0.00 -0.89 -0.57 121.76 126.81 1n59 s ALA 66 Ca 0.17 -0.43 0.03 0.00 0.00 0.00 0.00 51.96 51.74 1n59 s ALA 66 Cb -0.11 -0.73 -0.04 0.00 0.00 0.00 0.00 23.12 22.24 1n59 s ALA 66 CO 0.08 -0.18 0.10 -3.38 0.00 0.00 0.00 175.76 172.38 1n59 s HIS 67 N 1.25 1.82 -0.14 0.00 -3.43 -0.78 -0.62 115.29 113.39 1n59 s HIS 67 Ca -0.04 -1.14 -0.30 0.00 -0.80 0.00 0.00 55.06 52.78 1n59 s HIS 67 Cb -0.14 -1.18 0.11 0.00 -1.43 0.00 0.00 32.58 29.94 1n59 s HIS 67 CO -0.03 -0.18 0.90 -0.08 -2.00 0.00 0.00 174.74 173.35 1n59 s THR 68 N -3.31 0.00 0.50 -5.38 -1.32 -0.53 -1.87 115.64 103.73 1n59 s THR 68 Ca 0.30 0.00 -0.19 0.00 -1.21 0.00 0.00 61.69 60.59 1n59 s THR 68 Cb 0.06 -1.00 -0.08 0.00 -1.51 0.00 0.00 72.50 69.97 1n59 s THR 68 CO 0.15 0.00 1.04 -1.61 -2.21 0.00 0.00 174.62 171.99 1n59 s GLU 69 N -1.00 3.73 -0.08 7.08 2.02 -1.26 -0.42 118.70 128.77 1n59 s GLU 69 Ca -0.04 1.32 -0.32 0.00 0.02 0.00 0.00 54.97 55.95 1n59 s GLU 69 Cb -0.01 -2.09 0.12 0.00 0.10 0.00 0.00 34.13 32.26 1n59 s GLU 69 CO 0.03 -0.49 1.14 -0.59 0.02 0.00 0.00 175.26 175.38 1n59 s PHE 70 N -2.08 -0.15 -0.30 1.61 -0.71 -0.96 -4.84 117.98 110.55 1n59 s PHE 70 Ca 0.66 0.04 0.00 0.00 -1.04 0.00 0.00 56.93 56.60 1n59 s PHE 70 Cb -0.16 0.54 0.09 0.00 -1.21 0.00 0.00 43.02 42.28 1n59 s PHE 70 CO 0.23 -0.35 0.06 0.99 -1.34 0.00 0.00 175.22 174.81 1n59 s THR 71 N -2.65 1.26 0.86 -4.49 2.01 -1.26 -0.61 115.64 110.76 1n59 s THR 71 Ca 0.10 -1.52 -0.14 0.00 0.31 0.00 0.00 61.69 60.44 1n59 s THR 71 Cb 0.00 -1.87 -0.01 0.00 0.01 0.00 0.00 72.50 70.64 1n59 s THR 71 CO -0.05 -0.54 0.37 -0.81 -0.69 0.00 0.00 174.62 172.91 1n59 n PRO 72 N 4.70 -0.04 -4.18 4.92 -0.04 -1.26 -4.73 135.00 134.37 1n59 n PRO 72 Ca -0.03 0.03 -0.16 0.00 -0.04 0.00 0.00 63.50 63.31 1n59 n PRO 72 Cb 0.43 -1.79 -0.07 0.00 -0.04 0.00 0.00 33.50 32.03 1n59 n PRO 72 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1n59 s THR 73 N -2.18 0.00 -0.01 0.52 2.01 -1.26 -2.34 115.64 112.38 1n59 s THR 73 Ca 0.59 -1.81 -0.09 0.00 0.31 0.00 0.00 61.69 60.69 1n59 s THR 73 Cb -0.26 -2.53 -0.31 0.00 0.01 0.00 0.00 72.50 69.41 1n59 s THR 73 CO 0.65 0.00 0.81 -0.08 -0.69 0.00 0.00 174.62 175.31 1n59 h GLU 74 N 2.23 0.38 0.15 4.92 4.57 -2.00 -3.38 114.58 121.45 1n59 h GLU 74 Ca -0.28 -0.65 -0.21 0.00 -1.18 0.00 0.00 59.36 57.04 1n59 h GLU 74 Cb 1.24 0.24 0.02 0.00 -0.16 0.00 0.00 28.75 30.09 1n59 h GLU 74 CO 0.40 1.28 -0.92 1.79 -1.18 0.00 0.00 179.01 180.38 1n59 h THR 75 N 0.10 1.45 -1.95 0.32 1.35 -2.02 -3.47 112.91 108.69 1n59 h THR 75 Ca -0.29 -2.54 -0.63 0.00 -0.55 0.00 0.00 66.41 62.40 1n59 h THR 75 Cb 2.09 3.14 0.10 0.00 -1.73 0.00 0.00 68.15 71.75 1n59 h THR 75 CO 0.20 0.72 -0.02 0.47 -0.25 0.00 0.00 175.52 176.63 1n59 n ASP 76 N -4.08 0.60 -4.05 5.36 8.00 -1.26 -4.99 116.55 116.13 1n59 n ASP 76 Ca -0.15 1.16 -0.29 0.00 0.71 0.00 0.00 54.79 56.21 1n59 n ASP 76 Cb 0.85 -1.18 -0.17 0.00 -0.02 0.00 0.00 41.12 40.61 1n59 n ASP 76 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1n59 s THR 77 N -0.86 1.56 0.03 -3.53 2.01 -1.26 -4.81 115.64 108.78 1n59 s THR 77 Ca 0.63 -0.66 0.05 0.00 0.31 0.00 0.00 61.69 62.03 1n59 s THR 77 Cb -0.80 -1.43 -0.03 0.00 0.01 0.00 0.00 72.50 70.24 1n59 s THR 77 CO 0.57 0.45 -0.10 -0.31 -0.69 0.00 0.00 174.62 174.55 1n59 s TYR 78 N 1.17 2.79 0.16 4.92 1.51 -1.26 0.45 117.35 127.09 1n59 s TYR 78 Ca -0.02 -0.11 -0.14 0.00 -1.01 0.00 0.00 57.07 55.79 1n59 s TYR 78 Cb -0.14 -1.54 0.02 0.00 -0.11 0.00 0.00 41.96 40.18 1n59 s TYR 78 CO -0.05 0.36 0.40 0.00 -1.11 0.00 0.00 175.55 175.15 1n59 s ALA 79 N -1.02 -0.61 -0.15 3.71 0.00 0.41 -2.03 121.76 122.07 1n59 s ALA 79 Ca 0.17 -0.41 0.00 0.00 0.00 0.00 0.00 51.96 51.73 1n59 s ALA 79 Cb -0.11 0.79 0.02 0.00 0.00 0.00 0.00 23.12 23.82 1n59 s ALA 79 CO 0.08 -0.70 -0.14 0.00 0.00 0.00 0.00 175.76 175.00 1n59 s ARG 81 N 1.43 3.11 -0.01 0.00 3.52 -0.60 -0.49 118.95 125.92 1n59 s ARG 81 Ca 0.04 -0.84 0.04 0.00 -0.13 0.00 0.00 55.73 54.83 1n59 s ARG 81 Cb -0.13 -3.39 -0.03 0.00 -1.56 0.00 0.00 34.95 29.84 1n59 s ARG 81 CO -0.10 -0.44 -0.10 0.08 -0.81 0.00 0.00 175.30 173.93 1n59 s VAL 82 N 1.51 3.42 -0.12 7.11 1.01 0.34 -2.14 120.40 131.53 1n59 s VAL 82 Ca 0.03 -0.79 0.00 0.00 0.00 0.00 0.00 61.98 61.22 1n59 s VAL 82 Cb -0.17 -2.44 0.02 0.00 0.00 0.00 0.00 36.38 33.79 1n59 s VAL 82 CO 0.03 0.45 -0.11 -0.75 0.00 0.00 0.00 175.10 174.71 1n59 s LYS 83 N -1.22 1.86 -0.02 2.72 2.20 -0.37 -0.94 119.74 123.98 1n59 s LYS 83 Ca 0.15 -0.40 -0.17 0.00 -0.36 0.00 0.00 55.97 55.19 1n59 s LYS 83 Cb -0.11 -1.77 0.03 0.00 -1.51 0.00 0.00 37.83 34.47 1n59 s LYS 83 CO 0.05 -0.21 0.36 -1.58 -0.36 0.00 0.00 175.35 173.62 1n59 s HIS 84 N 1.45 -0.24 -1.49 4.03 2.46 -1.26 -0.89 115.29 119.34 1n59 s HIS 84 Ca 0.02 0.37 0.00 0.00 0.47 0.00 0.00 55.06 55.92 1n59 s HIS 84 Cb -0.13 0.14 0.02 0.00 -0.13 0.00 0.00 32.58 32.48 1n59 s HIS 84 CO -0.07 -0.43 0.77 -0.25 -2.47 0.00 0.00 174.74 172.29 1n59 n ASP 85 N 1.18 0.00 -1.22 9.88 8.00 -1.26 -2.11 116.55 131.02 1n59 n ASP 85 Ca -0.21 0.25 0.12 0.00 0.71 0.00 0.00 54.79 55.66 1n59 n ASP 85 Cb 0.56 -0.25 0.24 0.00 -0.02 0.00 0.00 41.12 41.65 1n59 n ASP 85 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 1n59 n SER 86 N -1.25 3.63 -4.02 -2.24 3.41 -1.26 -4.83 113.62 107.05 1n59 n SER 86 Ca 0.00 -2.00 -0.26 0.00 -0.26 0.00 0.00 58.87 56.35 1n59 n SER 86 Cb 0.00 -0.31 -0.17 0.00 -0.26 0.00 0.00 64.21 63.47 1n59 n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1n59 s MET 87 N -1.37 1.84 0.00 4.33 -1.94 -0.90 -4.94 119.30 116.32 1n59 s MET 87 Ca 0.42 -0.44 0.25 0.00 -1.71 0.00 0.00 55.69 54.21 1n59 s MET 87 Cb 0.24 -1.57 1.31 0.00 2.01 0.00 0.00 34.83 36.82 1n59 s MET 87 CO 0.33 -0.03 1.85 0.00 -0.01 0.00 0.00 175.02 177.15 1n59 n ALA 88 N 4.05 2.30 -3.16 3.03 0.00 -1.26 -4.66 120.51 120.81 1n59 n ALA 88 Ca -0.20 -0.13 -0.17 0.00 0.00 0.00 0.00 53.44 52.94 1n59 n ALA 88 Cb 0.51 -1.41 -0.15 0.00 0.00 0.00 0.00 19.45 18.40 1n59 n ALA 88 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.50 175.50 1n59 s GLU 89 N -2.47 0.44 -0.22 0.00 2.56 -1.26 -5.11 118.70 112.64 1n59 s GLU 89 Ca 0.26 -0.10 -0.38 0.00 0.00 0.00 0.00 54.97 54.76 1n59 s GLU 89 Cb 0.17 -0.48 -0.14 0.00 2.00 0.00 0.00 34.13 35.68 1n59 s GLU 89 CO 0.37 0.01 1.81 -2.30 -0.56 0.00 0.00 175.26 174.59 1n59 n PRO 90 N 3.44 1.48 -3.31 4.30 -0.02 -1.26 -4.92 135.00 134.71 1n59 n PRO 90 Ca -0.19 0.54 -0.39 0.00 -2.02 0.00 0.00 63.50 61.45 1n59 n PRO 90 Cb 0.55 -2.29 -0.07 0.00 -0.02 0.00 0.00 33.50 31.67 1n59 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1n59 s LYS 91 N 3.84 4.21 -0.08 -0.52 2.20 -0.12 -4.87 119.74 124.40 1n59 s LYS 91 Ca 0.97 0.34 -0.01 0.00 -0.36 0.00 0.00 55.97 56.91 1n59 s LYS 91 Cb -0.94 -3.53 -0.03 0.00 -1.51 0.00 0.00 37.83 31.81 1n59 s LYS 91 CO 0.61 -0.05 -0.03 0.99 -0.36 0.00 0.00 175.35 176.51 1n59 s THR 92 N 1.33 4.05 -0.07 3.43 2.01 -1.26 -0.50 115.64 124.63 1n59 s THR 92 Ca 0.23 -0.34 0.04 0.00 0.31 0.00 0.00 61.69 61.92 1n59 s THR 92 Cb -0.15 -2.69 0.00 0.00 0.01 0.00 0.00 72.50 69.67 1n59 s THR 92 CO 0.09 0.60 -0.20 -0.69 -0.69 0.00 0.00 174.62 173.72 1n59 s VAL 93 N -0.77 1.73 0.35 3.82 1.01 0.36 -4.98 120.40 121.91 1n59 s VAL 93 Ca 0.12 -0.85 0.05 0.00 0.00 0.00 0.00 61.98 61.30 1n59 s VAL 93 Cb -0.11 -1.49 -0.01 0.00 0.00 0.00 0.00 36.38 34.76 1n59 s VAL 93 CO 0.02 0.49 0.50 -0.31 0.00 0.00 0.00 175.10 175.79 1n59 s TYR 94 N 0.24 3.18 -0.13 5.22 1.51 -1.26 -1.32 117.35 124.79 1n59 s TYR 94 Ca -0.12 -0.09 -0.23 0.00 -1.01 0.00 0.00 57.07 55.62 1n59 s TYR 94 Cb -0.15 -2.00 -0.03 0.00 -0.11 0.00 0.00 41.96 39.66 1n59 s TYR 94 CO 0.05 -0.02 0.69 -0.46 -1.11 0.00 0.00 175.55 174.70 1n59 s TRP 95 N -2.23 3.47 -0.67 2.71 -0.00 -0.86 -4.79 118.94 116.58 1n59 s TRP 95 Ca 0.44 1.12 -0.03 0.00 -0.00 0.00 0.00 56.10 57.63 1n59 s TRP 95 Cb -0.10 -2.83 0.17 0.00 -0.00 0.00 0.00 33.47 30.72 1n59 s TRP 95 CO 0.32 -0.06 0.49 0.34 -0.00 0.00 0.00 176.95 178.05 1n59 s ASP 96 N 0.99 5.37 0.61 5.86 -1.08 -1.26 -4.86 116.67 122.30 1n59 s ASP 96 Ca 0.34 -2.95 0.27 0.00 -0.52 0.00 0.00 52.55 49.69 1n59 s ASP 96 Cb -0.17 -1.88 1.35 0.00 -1.46 0.00 0.00 42.92 40.77 1n59 s ASP 96 CO 0.14 -0.36 1.77 0.03 0.52 0.00 0.00 175.17 177.27 1n59 h ARG 97 N 6.94 0.00 -0.63 4.34 3.08 -1.98 0.61 114.38 126.74 1n59 h ARG 97 Ca 0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.06 1n59 h ARG 97 Cb 0.94 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.99 1n59 h ARG 97 CO 0.72 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.37 1n59 n ASP 98 N -3.38 3.79 0.00 7.04 8.00 -1.26 -4.83 116.55 125.91 1n59 n ASP 98 Ca 0.07 -2.00 0.08 0.00 0.71 0.00 0.00 54.79 53.65 1n59 n ASP 98 Cb 0.74 -0.41 0.45 0.00 -0.02 0.00 0.00 41.12 41.87 1n59 n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61