#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i1a s GLN 2 N 0.00 4.22 0.10 9.51 -2.07 -1.26 -4.83 119.66 125.32 1i1a s GLN 2 Ca 0.00 1.62 0.06 0.00 -1.82 0.00 0.00 55.36 55.22 1i1a s GLN 2 Cb 0.00 -2.68 -0.03 0.00 -1.09 0.00 0.00 33.01 29.21 1i1a s GLN 2 CO 0.00 -0.11 -0.16 0.15 -1.32 0.00 0.00 175.29 173.85 1i1a s LYS 3 N -2.28 0.96 0.23 9.60 1.02 0.10 -4.94 119.74 124.43 1i1a s LYS 3 Ca 0.55 -1.09 -0.13 0.00 0.02 0.00 0.00 55.97 55.32 1i1a s LYS 3 Cb -0.25 -0.98 -0.08 0.00 -0.52 0.00 0.00 37.83 36.00 1i1a s LYS 3 CO 0.32 0.21 0.60 0.99 -0.92 0.00 0.00 175.35 176.56 1i1a s THR 4 N -1.52 4.83 0.45 2.17 2.01 -1.26 -3.02 115.64 119.30 1i1a s THR 4 Ca 0.03 0.74 -0.25 0.00 0.31 0.00 0.00 61.69 62.53 1i1a s THR 4 Cb -0.08 -3.67 -0.08 0.00 0.01 0.00 0.00 72.50 68.68 1i1a s THR 4 CO 0.03 0.01 1.39 -2.84 -0.69 0.00 0.00 174.62 172.52 1i1a s PRO 5 N -2.55 3.67 -0.70 4.92 0.02 -1.26 -4.35 135.00 134.75 1i1a s PRO 5 Ca 0.46 2.33 -0.08 0.00 0.02 0.00 0.00 61.00 63.72 1i1a s PRO 5 Cb -0.12 -2.62 0.18 0.00 0.02 0.00 0.00 34.50 31.96 1i1a s PRO 5 CO 0.20 -0.80 0.57 -1.14 -0.33 0.00 0.00 177.00 175.50 1i1a s GLN 6 N -2.47 3.01 -0.29 5.54 2.00 0.16 -4.93 119.66 122.67 1i1a s GLN 6 Ca 0.62 -2.42 -0.20 0.00 -2.00 0.00 0.00 55.36 51.35 1i1a s GLN 6 Cb -0.42 -4.06 -0.01 0.00 0.80 0.00 0.00 33.01 29.32 1i1a s GLN 6 CO 0.53 -1.23 0.61 0.42 -0.50 0.00 0.00 175.29 175.13 1i1a s ILE 7 N 0.18 4.96 -0.06 -2.34 1.01 -1.26 -2.10 121.20 121.60 1i1a s ILE 7 Ca 0.16 0.89 -0.01 0.00 0.00 0.00 0.00 60.65 61.69 1i1a s ILE 7 Cb -0.17 -3.97 0.03 0.00 0.01 0.00 0.00 42.46 38.36 1i1a s ILE 7 CO -0.05 -0.09 0.02 -1.10 0.00 0.00 0.00 174.94 173.71 1i1a s GLN 8 N 2.55 0.34 -0.13 2.79 -0.21 -0.89 -4.97 119.66 119.14 1i1a s GLN 8 Ca 0.25 0.19 -0.05 0.00 0.02 0.00 0.00 55.36 55.77 1i1a s GLN 8 Cb -0.15 -0.75 -0.04 0.00 1.00 0.00 0.00 33.01 33.07 1i1a s GLN 8 CO 0.11 -0.29 0.05 0.08 -2.12 0.00 0.00 175.29 173.12 1i1a s VAL 9 N 1.91 4.73 0.02 1.09 1.01 -1.26 -1.42 120.40 126.47 1i1a s VAL 9 Ca 0.03 -0.07 -0.28 0.00 0.00 0.00 0.00 61.98 61.66 1i1a s VAL 9 Cb -0.12 -3.07 0.10 0.00 0.00 0.00 0.00 36.38 33.29 1i1a s VAL 9 CO -0.04 0.55 0.83 -0.72 0.00 0.00 0.00 175.10 175.72 1i1a s TYR 10 N -0.35 -0.39 0.38 5.22 1.13 -0.82 -4.54 117.35 117.99 1i1a s TYR 10 Ca 0.09 0.28 0.01 0.00 -1.41 0.00 0.00 57.07 56.03 1i1a s TYR 10 Cb -0.12 0.53 -0.02 0.00 -1.10 0.00 0.00 41.96 41.25 1i1a s TYR 10 CO 0.02 -0.60 0.59 -1.54 -2.51 0.00 0.00 175.55 171.51 1i1a s SER 11 N -2.43 6.12 0.08 -0.18 1.04 -1.26 -1.16 113.70 115.91 1i1a s SER 11 Ca 0.03 0.37 -0.11 0.00 0.48 0.00 0.00 55.95 56.73 1i1a s SER 11 Cb -0.01 -1.83 -0.23 0.00 0.10 0.00 0.00 66.02 64.05 1i1a s SER 11 CO -0.09 -0.44 1.17 -0.09 0.98 0.00 0.00 173.24 174.77 1i1a h ARG 12 N 0.63 0.56 -5.75 4.02 2.43 -1.71 -3.46 114.38 111.09 1i1a h ARG 12 Ca -0.48 -0.69 -0.48 0.00 -0.81 0.00 0.00 59.98 57.51 1i1a h ARG 12 Cb 1.23 0.22 -0.18 0.00 -0.42 0.00 0.00 29.97 30.82 1i1a h ARG 12 CO 0.60 1.29 -0.77 -1.01 -1.51 0.00 0.00 179.97 178.57 1i1a s HIS 13 N -3.08 1.68 -0.08 2.20 3.76 -1.26 -5.06 115.29 113.45 1i1a s HIS 13 Ca -0.08 -0.50 -0.38 0.00 -0.15 0.00 0.00 55.06 53.94 1i1a s HIS 13 Cb 0.07 -0.85 -0.16 0.00 1.11 0.00 0.00 32.58 32.75 1i1a s HIS 13 CO 0.91 0.27 1.53 -2.30 -0.85 0.00 0.00 174.74 174.30 1i1a n PRO 14 N 0.33 1.14 -2.34 8.40 -0.02 -1.26 -4.87 135.00 136.38 1i1a n PRO 14 Ca -0.14 0.41 -0.38 0.00 -2.02 0.00 0.00 63.50 61.38 1i1a n PRO 14 Cb 0.57 -2.07 -0.02 0.00 -0.02 0.00 0.00 33.50 31.95 1i1a n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1i1a s PRO 15 N 1.90 4.12 -0.26 0.52 0.04 -1.26 -5.03 135.00 135.04 1i1a s PRO 15 Ca 0.91 1.80 -0.02 0.00 0.04 0.00 0.00 61.00 63.73 1i1a s PRO 15 Cb -1.01 -2.71 0.12 0.00 0.04 0.00 0.00 34.50 30.94 1i1a s PRO 15 CO 0.56 -0.25 0.28 -2.00 0.04 0.00 0.00 177.00 175.62 1i1a s GLU 16 N -2.24 0.28 -0.08 4.56 2.12 -1.26 -5.12 118.70 116.96 1i1a s GLU 16 Ca 0.56 0.03 -0.23 0.00 0.36 0.00 0.00 54.97 55.69 1i1a s GLU 16 Cb -0.30 -0.83 -0.11 0.00 0.26 0.00 0.00 34.13 33.15 1i1a s GLU 16 CO 0.38 -0.87 0.68 0.09 -0.54 0.00 0.00 175.26 175.00 1i1a n ASN 17 N 5.32 0.19 0.00 -1.70 3.02 -1.26 -2.45 115.26 118.38 1i1a n ASN 17 Ca -0.03 0.65 0.00 0.00 -0.03 0.00 0.00 54.58 55.17 1i1a n ASN 17 Cb 0.48 -0.51 0.00 0.00 -0.61 0.00 0.00 39.78 39.14 1i1a n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i1a n GLY 18 N 1.23 2.54 3.72 7.41 0.00 0.22 -4.92 105.19 115.39 1i1a n GLY 18 Ca 0.13 -0.65 -0.38 0.00 0.00 0.00 0.00 46.02 45.12 1i1a n GLY 18 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1i1a n LYS 19 N 0.00 1.31 -1.90 1.61 4.76 -1.02 -4.57 118.16 118.35 1i1a n LYS 19 Ca 0.00 0.50 -0.42 0.00 -2.87 0.00 0.00 58.31 55.52 1i1a n LYS 19 Cb 0.00 -2.50 -0.02 0.00 -1.84 0.00 0.00 35.03 30.67 1i1a n LYS 19 CO 0.00 0.00 0.00 -2.14 -1.37 0.00 0.00 177.40 173.89 1i1a s PRO 20 N -3.09 4.20 0.01 1.97 0.02 -1.26 -4.13 135.00 132.72 1i1a s PRO 20 Ca 0.77 2.42 -0.00 0.00 0.02 0.00 0.00 61.00 64.21 1i1a s PRO 20 Cb -0.40 -3.10 0.00 0.00 0.02 0.00 0.00 34.50 31.02 1i1a s PRO 20 CO 0.45 -0.56 0.02 -1.71 -0.33 0.00 0.00 177.00 174.86 1i1a n ASN 21 N 2.95 -0.05 -3.90 2.53 5.15 0.26 -5.00 115.26 117.20 1i1a n ASN 21 Ca 0.10 -1.06 -0.20 0.00 -0.60 0.00 0.00 54.58 52.83 1i1a n ASN 21 Cb 0.38 0.08 -0.16 0.00 -0.53 0.00 0.00 39.78 39.56 1i1a n ASN 21 CO 0.00 0.00 0.00 -0.36 1.40 0.00 0.00 177.26 178.30 1i1a s PHE 22 N -5.49 0.76 -0.15 1.20 0.40 -1.26 -1.73 117.98 111.71 1i1a s PHE 22 Ca 0.01 -0.21 -0.11 0.00 -0.60 0.00 0.00 56.93 56.02 1i1a s PHE 22 Cb -0.00 -0.65 -0.05 0.00 0.51 0.00 0.00 43.02 42.83 1i1a s PHE 22 CO 0.01 -0.18 0.22 -1.17 0.70 0.00 0.00 175.22 174.80 1i1a s LEU 23 N 0.82 4.28 0.02 -0.37 2.96 0.01 -1.70 118.68 124.70 1i1a s LEU 23 Ca -0.11 0.45 0.09 0.00 -0.22 0.00 0.00 54.13 54.34 1i1a s LEU 23 Cb -0.14 -2.25 -0.03 0.00 0.50 0.00 0.00 46.19 44.28 1i1a s LEU 23 CO 0.00 0.20 -0.26 0.20 -1.32 0.00 0.00 176.35 175.18 1i1a s ASN 24 N 0.04 3.17 -0.28 3.68 0.01 -0.31 -1.89 114.94 119.35 1i1a s ASN 24 Ca 0.14 -0.53 0.00 0.00 -0.71 0.00 0.00 52.86 51.76 1i1a s ASN 24 Cb -0.12 -0.33 0.09 0.00 0.41 0.00 0.00 41.25 41.29 1i1a s ASN 24 CO 0.03 0.28 0.05 0.00 -1.51 0.00 0.00 177.10 175.95 1i1a s TYR 26 N 1.48 3.15 -0.31 0.00 5.04 -0.51 -1.60 117.35 124.60 1i1a s TYR 26 Ca 0.05 0.29 -0.05 0.00 -2.44 0.00 0.00 57.07 54.92 1i1a s TYR 26 Cb -0.18 -3.13 0.03 0.00 0.35 0.00 0.00 41.96 39.03 1i1a s TYR 26 CO -0.16 -0.64 0.05 0.08 -1.34 0.00 0.00 175.55 173.54 1i1a s VAL 27 N 2.68 3.53 0.40 3.14 1.01 -0.48 -2.09 120.40 128.59 1i1a s VAL 27 Ca 0.24 -1.06 0.05 0.00 0.00 0.00 0.00 61.98 61.21 1i1a s VAL 27 Cb -0.15 -2.93 -0.02 0.00 0.00 0.00 0.00 36.38 33.28 1i1a s VAL 27 CO 0.15 -0.05 0.20 -0.94 0.00 0.00 0.00 175.10 174.46 1i1a s SER 28 N 1.38 2.51 -1.79 3.32 1.04 -0.89 -0.34 113.70 118.93 1i1a s SER 28 Ca -0.01 -1.76 0.00 0.00 0.48 0.00 0.00 55.95 54.66 1i1a s SER 28 Cb -0.19 0.60 0.00 0.00 0.10 0.00 0.00 66.02 66.53 1i1a s SER 28 CO 0.01 -1.03 0.00 0.00 0.98 0.00 0.00 173.24 173.20 1i1a n GLN 29 N -0.85 -1.59 -4.15 4.02 1.13 -1.12 0.41 117.38 115.23 1i1a n GLN 29 Ca -0.01 1.02 -0.24 0.00 -1.94 0.00 0.00 57.00 55.82 1i1a n GLN 29 Cb 0.64 -5.60 -0.07 0.00 0.11 0.00 0.00 30.24 25.31 1i1a n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 1i1a s PHE 30 N -2.97 2.64 -0.29 1.08 -0.71 -1.14 -4.25 117.98 112.33 1i1a s PHE 30 Ca 0.00 -0.46 -0.21 0.00 -1.04 0.00 0.00 56.93 55.22 1i1a s PHE 30 Cb 0.00 -1.72 0.16 0.00 -1.21 0.00 0.00 43.02 40.25 1i1a s PHE 30 CO 0.00 0.31 1.17 -1.58 -1.34 0.00 0.00 175.22 173.78 1i1a s HIS 31 N -2.51 -0.31 1.08 3.49 2.46 -1.17 -0.69 115.29 117.65 1i1a s HIS 31 Ca 0.38 0.68 -0.16 0.00 0.47 0.00 0.00 55.06 56.42 1i1a s HIS 31 Cb 0.00 0.32 0.23 0.00 -0.13 0.00 0.00 32.58 33.01 1i1a s HIS 31 CO 0.22 -0.15 1.15 -1.25 -2.47 0.00 0.00 174.74 172.24 1i1a s PRO 32 N 0.64 -0.24 0.52 2.88 0.04 -1.26 0.01 135.00 137.58 1i1a s PRO 32 Ca -0.01 0.00 0.31 0.00 0.04 0.00 0.00 61.00 61.33 1i1a s PRO 32 Cb -0.04 -1.71 1.26 0.00 0.04 0.00 0.00 34.50 34.05 1i1a s PRO 32 CO -0.12 -3.07 1.95 -1.00 0.04 0.00 0.00 177.00 174.80 1i1a h PRO 33 N -2.12 0.00 -6.34 0.56 0.13 -1.98 -3.44 132.00 118.80 1i1a h PRO 33 Ca -0.47 0.00 -0.55 0.00 -0.87 0.00 0.00 66.00 64.11 1i1a h PRO 33 Cb 1.29 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.44 1i1a h PRO 33 CO 0.43 0.07 1.21 1.04 -0.23 0.00 0.00 178.00 180.52 1i1a n GLN 34 N -3.21 2.73 -3.71 0.86 3.00 -1.26 -4.92 117.38 110.86 1i1a n GLN 34 Ca 0.00 1.00 -0.10 0.00 -0.01 0.00 0.00 57.00 57.89 1i1a n GLN 34 Cb 0.33 -2.93 -0.05 0.00 0.00 0.00 0.00 30.24 27.59 1i1a n GLN 34 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.06 175.56 1i1a s ILE 35 N 4.36 0.08 -0.13 5.09 2.07 -1.26 -4.73 121.20 126.67 1i1a s ILE 35 Ca 0.90 -0.78 -0.00 0.00 -1.41 0.00 0.00 60.65 59.36 1i1a s ILE 35 Cb -0.49 -1.30 0.03 0.00 0.13 0.00 0.00 42.46 40.83 1i1a s ILE 35 CO 0.44 -0.35 -0.10 -1.61 -1.91 0.00 0.00 174.94 171.41 1i1a s GLU 36 N -3.84 1.81 -0.05 3.50 2.02 -0.77 -5.01 118.70 116.36 1i1a s GLU 36 Ca 0.05 -0.41 0.03 0.00 0.02 0.00 0.00 54.97 54.66 1i1a s GLU 36 Cb 0.02 -1.84 0.01 0.00 0.10 0.00 0.00 34.13 32.42 1i1a s GLU 36 CO -0.10 -0.28 -0.12 0.42 0.02 0.00 0.00 175.26 175.20 1i1a s ILE 37 N 1.61 1.11 0.00 -1.63 1.01 -1.26 -0.46 121.20 121.58 1i1a s ILE 37 Ca 0.04 -0.50 -0.09 0.00 0.00 0.00 0.00 60.65 60.10 1i1a s ILE 37 Cb -0.13 -1.00 0.01 0.00 0.01 0.00 0.00 42.46 41.35 1i1a s ILE 37 CO -0.09 0.34 0.18 -1.83 0.00 0.00 0.00 174.94 173.54 1i1a s GLU 38 N 0.43 0.53 0.18 2.79 -1.05 0.23 -5.00 118.70 116.80 1i1a s GLU 38 Ca -0.10 -0.36 0.01 0.00 -0.15 0.00 0.00 54.97 54.37 1i1a s GLU 38 Cb -0.13 0.23 -0.04 0.00 -0.44 0.00 0.00 34.13 33.74 1i1a s GLU 38 CO 0.03 -0.13 0.34 -0.51 0.95 0.00 0.00 175.26 175.93 1i1a s LEU 39 N -1.39 4.28 0.09 1.83 1.43 -1.26 0.89 118.68 124.55 1i1a s LEU 39 Ca -0.14 0.28 0.02 0.00 -1.03 0.00 0.00 54.13 53.25 1i1a s LEU 39 Cb -0.07 -3.04 -0.04 0.00 0.03 0.00 0.00 46.19 43.07 1i1a s LEU 39 CO 0.02 0.00 -0.06 -0.76 0.23 0.00 0.00 176.35 175.78 1i1a s LEU 40 N -3.30 2.50 -0.23 1.79 1.43 0.11 -2.66 118.68 118.32 1i1a s LEU 40 Ca 0.36 -0.99 -0.02 0.00 -1.03 0.00 0.00 54.13 52.46 1i1a s LEU 40 Cb -0.11 -0.06 0.07 0.00 0.03 0.00 0.00 46.19 46.12 1i1a s LEU 40 CO 0.29 -0.46 0.04 -0.75 0.23 0.00 0.00 176.35 175.70 1i1a s LYS 41 N -3.74 0.77 -1.23 1.70 2.20 -0.16 -2.41 119.74 116.87 1i1a s LYS 41 Ca 0.11 -0.67 0.00 0.00 -0.36 0.00 0.00 55.97 55.05 1i1a s LYS 41 Cb 0.05 -2.10 0.00 0.00 -1.51 0.00 0.00 37.83 34.26 1i1a s LYS 41 CO -0.05 -0.74 0.00 0.09 -0.36 0.00 0.00 175.35 174.29 1i1a n ASN 42 N 4.96 -5.45 0.00 1.43 3.02 0.24 -1.59 115.26 117.86 1i1a n ASN 42 Ca -0.07 0.29 0.00 0.00 -0.03 0.00 0.00 54.58 54.76 1i1a n ASN 42 Cb 0.45 -4.12 0.00 0.00 -0.61 0.00 0.00 39.78 35.51 1i1a n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i1a n GLY 43 N 0.19 2.17 3.93 7.41 0.00 -1.26 -5.03 105.19 112.59 1i1a n GLY 43 Ca -0.12 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.65 1i1a n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1i1a s LYS 44 N -0.06 3.53 -1.21 1.61 2.20 -0.62 -4.97 119.74 120.22 1i1a s LYS 44 Ca 0.00 -0.21 -0.21 0.00 -0.36 0.00 0.00 55.97 55.19 1i1a s LYS 44 Cb 0.00 -2.66 -0.02 0.00 -1.51 0.00 0.00 37.83 33.65 1i1a s LYS 44 CO 0.00 0.17 1.83 0.21 -0.36 0.00 0.00 175.35 177.20 1i1a s LYS 45 N -4.03 3.16 -0.18 4.03 2.20 -1.26 -0.99 119.74 122.66 1i1a s LYS 45 Ca 0.41 -1.47 -0.42 0.00 -0.36 0.00 0.00 55.97 54.13 1i1a s LYS 45 Cb -0.10 -5.36 -0.19 0.00 -1.51 0.00 0.00 37.83 30.67 1i1a s LYS 45 CO 0.34 -3.18 1.37 -0.89 -0.36 0.00 0.00 175.35 172.63 1i1a n ILE 46 N 7.19 0.04 -3.45 5.43 5.41 -1.09 -4.89 119.36 128.01 1i1a n ILE 46 Ca 0.46 -0.01 -0.21 0.00 1.00 0.00 0.00 62.75 63.99 1i1a n ILE 46 Cb 0.47 -0.45 -0.00 0.00 -0.71 0.00 0.00 39.64 38.95 1i1a n ILE 46 CO 0.00 0.00 0.00 -2.16 0.00 0.00 0.00 176.55 174.39 1i1a s PRO 47 N 1.50 2.49 -1.10 0.38 0.04 -1.26 -4.66 135.00 132.38 1i1a s PRO 47 Ca 0.95 -1.60 -0.05 0.00 0.04 0.00 0.00 61.00 60.34 1i1a s PRO 47 Cb -1.27 -2.43 0.01 0.00 0.04 0.00 0.00 34.50 30.85 1i1a s PRO 47 CO 0.65 -0.40 0.95 0.09 0.04 0.00 0.00 177.00 178.32 1i1a n ASN 48 N -1.76 -4.43 -4.89 6.66 3.02 -1.26 -5.01 115.26 107.58 1i1a n ASN 48 Ca 0.05 -0.48 -0.29 0.00 -0.03 0.00 0.00 54.58 53.84 1i1a n ASN 48 Cb 0.62 -4.36 -0.02 0.00 -0.61 0.00 0.00 39.78 35.41 1i1a n ASN 48 CO 0.00 0.00 0.00 0.27 -2.62 0.00 0.00 177.26 174.91 1i1a s ILE 49 N -3.28 4.89 0.12 2.41 -4.36 -1.26 -4.94 121.20 114.77 1i1a s ILE 49 Ca 0.32 0.33 0.03 0.00 -0.26 0.00 0.00 60.65 61.07 1i1a s ILE 49 Cb -0.14 -3.78 -0.04 0.00 1.25 0.00 0.00 42.46 39.75 1i1a s ILE 49 CO 0.62 -0.59 0.19 -1.61 0.24 0.00 0.00 174.94 173.78 1i1a s GLU 50 N -4.11 3.20 -0.03 0.37 2.02 -0.31 -4.95 118.70 114.90 1i1a s GLU 50 Ca 0.48 -0.64 0.01 0.00 0.02 0.00 0.00 54.97 54.84 1i1a s GLU 50 Cb -0.10 -2.86 0.02 0.00 0.10 0.00 0.00 34.13 31.28 1i1a s GLU 50 CO 0.36 0.54 -0.03 -1.64 0.02 0.00 0.00 175.26 174.51 1i1a s MET 51 N -2.84 0.60 0.98 1.61 -1.94 -1.26 -1.18 119.30 115.27 1i1a s MET 51 Ca 0.33 -0.05 -0.12 0.00 -1.71 0.00 0.00 55.69 54.14 1i1a s MET 51 Cb -0.12 -0.66 0.18 0.00 2.01 0.00 0.00 34.83 36.24 1i1a s MET 51 CO 0.26 -0.08 1.08 -1.54 -0.01 0.00 0.00 175.02 174.73 1i1a s SER 52 N 0.83 2.65 0.38 3.03 1.04 0.05 -4.96 113.70 116.71 1i1a s SER 52 Ca -0.10 1.48 -0.27 0.00 0.48 0.00 0.00 55.95 57.54 1i1a s SER 52 Cb -0.13 -2.16 -0.10 0.00 0.10 0.00 0.00 66.02 63.73 1i1a s SER 52 CO -0.00 -3.16 1.37 -1.81 0.98 0.00 0.00 173.24 170.62 1i1a s ASP 53 N -3.16 6.41 0.07 7.02 -0.00 -1.26 -4.67 116.67 121.07 1i1a s ASP 53 Ca 0.65 2.81 -0.31 0.00 -0.00 0.00 0.00 52.55 55.70 1i1a s ASP 53 Cb -0.20 -2.65 -0.07 0.00 -0.00 0.00 0.00 42.92 40.00 1i1a s ASP 53 CO 0.59 -0.80 1.34 -0.22 -0.00 0.00 0.00 175.17 176.08 1i1a s LEU 54 N -2.17 4.35 0.00 1.23 2.96 -1.26 -4.81 118.68 118.98 1i1a s LEU 54 Ca 0.54 2.17 0.02 0.00 -0.22 0.00 0.00 54.13 56.64 1i1a s LEU 54 Cb -0.42 -3.58 -0.01 0.00 0.50 0.00 0.00 46.19 42.69 1i1a s LEU 54 CO 0.55 -0.62 0.08 -0.24 -1.32 0.00 0.00 176.35 174.80 1i1a n SER 55 N 4.35 0.71 -3.59 3.68 2.88 -0.91 -5.00 113.62 115.73 1i1a n SER 55 Ca 0.11 -1.93 -0.15 0.00 -1.33 0.00 0.00 58.87 55.57 1i1a n SER 55 Cb 0.44 0.51 -0.06 0.00 -0.75 0.00 0.00 64.21 64.35 1i1a n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1i1a s PHE 56 N -2.30 -0.43 0.36 0.66 -0.12 -1.26 -0.23 117.98 114.67 1i1a s PHE 56 Ca 0.11 0.56 -0.03 0.00 -0.05 0.00 0.00 56.93 57.52 1i1a s PHE 56 Cb 0.01 0.32 0.08 0.00 -0.63 0.00 0.00 43.02 42.79 1i1a s PHE 56 CO 0.08 -0.60 0.50 0.43 -0.05 0.00 0.00 175.22 175.57 1i1a n SER 57 N 0.62 0.38 0.31 1.98 7.64 -0.45 -4.87 113.62 119.22 1i1a n SER 57 Ca -0.19 -1.39 0.17 0.00 1.01 0.00 0.00 58.87 58.47 1i1a n SER 57 Cb 0.59 -0.35 0.98 0.00 -1.01 0.00 0.00 64.21 64.42 1i1a n SER 57 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1i1a h LYS 58 N 0.00 0.00 -0.05 1.43 1.79 -2.03 0.16 116.57 117.87 1i1a h LYS 58 Ca -0.16 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.31 1i1a h LYS 58 Cb 0.53 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.18 1i1a h LYS 58 CO 0.15 0.01 0.00 -0.40 -1.08 0.00 0.00 179.45 178.13 1i1a n ASP 59 N -3.62 0.93 0.00 0.86 5.75 -1.26 -4.91 116.55 114.30 1i1a n ASP 59 Ca -0.03 -1.44 0.00 0.00 -0.01 0.00 0.00 54.79 53.32 1i1a n ASP 59 Cb 0.09 -0.03 0.00 0.00 -1.03 0.00 0.00 41.12 40.16 1i1a n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1i1a n TRP 60 N -0.22 0.00 -3.09 2.11 7.02 0.04 -5.02 117.44 118.28 1i1a n TRP 60 Ca 0.18 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.29 1i1a n TRP 60 Cb 0.24 -0.44 -0.06 0.00 -2.42 0.00 0.00 31.31 28.63 1i1a n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1i1a s SER 61 N -2.17 7.15 0.06 -0.99 1.04 -1.26 -4.80 113.70 112.73 1i1a s SER 61 Ca 0.00 1.46 -0.23 0.00 0.48 0.00 0.00 55.95 57.66 1i1a s SER 61 Cb 0.00 -2.43 -0.06 0.00 0.10 0.00 0.00 66.02 63.63 1i1a s SER 61 CO 0.00 0.11 0.69 -0.36 0.98 0.00 0.00 173.24 174.66 1i1a s PHE 62 N -1.37 3.77 -0.02 5.02 0.40 0.13 -1.34 117.98 124.57 1i1a s PHE 62 Ca 0.39 1.40 0.05 0.00 -0.60 0.00 0.00 56.93 58.18 1i1a s PHE 62 Cb -0.19 -2.70 -0.01 0.00 0.51 0.00 0.00 43.02 40.63 1i1a s PHE 62 CO 0.22 0.40 -0.18 1.52 0.70 0.00 0.00 175.22 177.89 1i1a s TYR 63 N -0.51 1.62 -0.03 0.36 -0.85 0.68 -2.81 117.35 115.80 1i1a s TYR 63 Ca 0.34 -0.34 -0.12 0.00 -0.52 0.00 0.00 57.07 56.43 1i1a s TYR 63 Cb -0.20 -1.06 0.02 0.00 0.38 0.00 0.00 41.96 41.10 1i1a s TYR 63 CO 0.21 -0.06 0.27 -1.50 -1.52 0.00 0.00 175.55 172.95 1i1a s ILE 64 N -0.31 0.05 -0.19 -3.49 2.07 0.54 -2.14 121.20 117.73 1i1a s ILE 64 Ca 0.04 -0.41 -0.02 0.00 -1.41 0.00 0.00 60.65 58.85 1i1a s ILE 64 Cb -0.08 -0.53 -0.00 0.00 0.13 0.00 0.00 42.46 41.98 1i1a s ILE 64 CO -0.00 -0.23 -0.10 -0.22 -1.91 0.00 0.00 174.94 172.48 1i1a s LEU 65 N -1.00 2.65 -0.20 8.50 2.96 -1.26 -1.39 118.68 128.94 1i1a s LEU 65 Ca -0.11 -0.45 -0.06 0.00 -0.22 0.00 0.00 54.13 53.29 1i1a s LEU 65 Cb -0.05 -1.65 -0.03 0.00 0.50 0.00 0.00 46.19 44.97 1i1a s LEU 65 CO 0.03 0.02 0.02 0.00 -1.32 0.00 0.00 176.35 175.10 1i1a s ALA 66 N 1.23 3.13 -0.15 5.97 0.00 -0.63 -0.77 121.76 130.54 1i1a s ALA 66 Ca 0.03 -0.95 -0.16 0.00 0.00 0.00 0.00 51.96 50.88 1i1a s ALA 66 Cb -0.14 -1.84 0.04 0.00 0.00 0.00 0.00 23.12 21.18 1i1a s ALA 66 CO -0.04 -0.11 0.45 -3.38 0.00 0.00 0.00 175.76 172.69 1i1a s HIS 67 N 0.92 -0.48 0.16 0.00 -3.43 -0.32 0.99 115.29 113.13 1i1a s HIS 67 Ca 0.02 1.13 -0.03 0.00 -0.80 0.00 0.00 55.06 55.38 1i1a s HIS 67 Cb -0.14 0.17 -0.03 0.00 -1.43 0.00 0.00 32.58 31.15 1i1a s HIS 67 CO 0.02 -0.27 0.14 -0.08 -2.00 0.00 0.00 174.74 172.55 1i1a s THR 68 N 0.03 0.06 0.46 -5.38 -1.32 -0.79 -1.16 115.64 107.54 1i1a s THR 68 Ca -0.02 -1.81 -0.18 0.00 -1.21 0.00 0.00 61.69 58.48 1i1a s THR 68 Cb -0.03 -2.13 -0.09 0.00 -1.51 0.00 0.00 72.50 68.74 1i1a s THR 68 CO 0.01 -0.29 0.94 -1.61 -2.21 0.00 0.00 174.62 171.46 1i1a s GLU 69 N -4.06 4.05 0.19 7.08 2.02 -1.26 -0.81 118.70 125.91 1i1a s GLU 69 Ca 0.26 0.96 -0.23 0.00 0.02 0.00 0.00 54.97 55.99 1i1a s GLU 69 Cb 0.06 -2.19 0.06 0.00 0.10 0.00 0.00 34.13 32.16 1i1a s GLU 69 CO 0.04 -0.13 0.95 -0.59 0.02 0.00 0.00 175.26 175.55 1i1a s PHE 70 N -2.39 -0.06 -0.20 1.61 -0.71 -0.70 -4.81 117.98 110.71 1i1a s PHE 70 Ca 0.59 -0.31 -0.04 0.00 -1.04 0.00 0.00 56.93 56.13 1i1a s PHE 70 Cb -0.10 0.68 0.09 0.00 -1.21 0.00 0.00 43.02 42.48 1i1a s PHE 70 CO 0.23 -0.94 0.20 0.95 -1.34 0.00 0.00 175.22 174.32 1i1a s THR 71 N -2.95 -0.29 1.00 -4.49 -4.23 -1.26 -0.57 115.64 102.85 1i1a s THR 71 Ca 0.15 -0.12 -0.14 0.00 -1.18 0.00 0.00 61.69 60.39 1i1a s THR 71 Cb -0.02 -0.66 0.05 0.00 1.34 0.00 0.00 72.50 73.21 1i1a s THR 71 CO 0.04 -0.22 0.29 -2.65 -0.54 0.00 0.00 174.62 171.54 1i1a n PRO 72 N 5.31 -0.66 -3.63 3.99 -0.02 -1.26 -4.65 135.00 134.08 1i1a n PRO 72 Ca -0.06 -0.16 -0.08 0.00 -2.02 0.00 0.00 63.50 61.18 1i1a n PRO 72 Cb 0.49 -1.81 -0.07 0.00 -0.02 0.00 0.00 33.50 32.10 1i1a n PRO 72 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 1i1a s THR 73 N -2.35 0.00 0.18 3.45 -4.23 -1.26 0.70 115.64 112.13 1i1a s THR 73 Ca 0.56 0.00 0.14 0.00 -1.18 0.00 0.00 61.69 61.21 1i1a s THR 73 Cb -0.18 -1.00 0.14 0.00 1.34 0.00 0.00 72.50 72.79 1i1a s THR 73 CO 0.67 0.00 1.32 -0.33 -0.54 0.00 0.00 174.62 175.74 1i1a h GLU 74 N 3.68 0.00 0.00 3.99 4.39 -1.97 -3.02 114.58 121.65 1i1a h GLU 74 Ca -0.26 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.44 1i1a h GLU 74 Cb 1.18 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.83 1i1a h GLU 74 CO 0.16 0.00 -0.52 0.25 -1.16 0.00 0.00 179.01 177.73 1i1a n THR 75 N -2.17 1.05 -1.67 1.13 -2.24 -1.26 -4.97 114.28 104.15 1i1a n THR 75 Ca -0.01 0.27 -0.49 0.00 -2.27 0.00 0.00 64.05 61.56 1i1a n THR 75 Cb 0.41 -2.13 -0.05 0.00 -2.10 0.00 0.00 70.33 66.46 1i1a n THR 75 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1i1a n ASP 76 N -3.93 3.40 -4.49 3.42 8.00 -1.14 -5.00 116.55 116.81 1i1a n ASP 76 Ca -0.07 0.94 -0.34 0.00 0.71 0.00 0.00 54.79 56.03 1i1a n ASP 76 Cb 0.27 -1.37 -0.12 0.00 -0.02 0.00 0.00 41.12 39.88 1i1a n ASP 76 CO 0.00 0.00 0.00 0.68 -0.39 0.00 0.00 177.20 177.49 1i1a s VAL 77 N 4.28 3.97 0.00 2.53 -7.23 -1.26 -4.57 120.40 118.13 1i1a s VAL 77 Ca 0.94 -0.32 0.01 0.00 -1.81 0.00 0.00 61.98 60.79 1i1a s VAL 77 Cb -0.70 -2.77 -0.04 0.00 0.56 0.00 0.00 36.38 33.44 1i1a s VAL 77 CO 0.52 0.47 0.04 -0.31 -0.31 0.00 0.00 175.10 175.51 1i1a s TYR 78 N 0.59 3.18 0.13 2.82 2.02 -1.26 0.83 117.35 125.65 1i1a s TYR 78 Ca -0.02 0.14 -0.15 0.00 -0.37 0.00 0.00 57.07 56.67 1i1a s TYR 78 Cb -0.14 -1.69 0.03 0.00 -0.40 0.00 0.00 41.96 39.76 1i1a s TYR 78 CO 0.02 0.51 0.39 0.00 -1.57 0.00 0.00 175.55 174.90 1i1a s ALA 79 N -1.16 -0.85 -0.07 3.71 0.00 -1.01 -0.85 121.76 121.53 1i1a s ALA 79 Ca 0.22 -0.13 0.01 0.00 0.00 0.00 0.00 51.96 52.06 1i1a s ALA 79 Cb -0.12 0.69 -0.03 0.00 0.00 0.00 0.00 23.12 23.66 1i1a s ALA 79 CO 0.13 -0.64 -0.06 0.00 0.00 0.00 0.00 175.76 175.19 1i1a s ARG 81 N -0.85 0.79 0.16 0.00 3.52 0.26 0.09 118.95 122.91 1i1a s ARG 81 Ca 0.13 -0.00 0.11 0.00 -0.13 0.00 0.00 55.73 55.84 1i1a s ARG 81 Cb -0.11 -1.01 -0.04 0.00 -1.56 0.00 0.00 34.95 32.23 1i1a s ARG 81 CO 0.02 -0.23 -0.25 0.14 -0.81 0.00 0.00 175.30 174.17 1i1a s VAL 82 N 1.62 2.26 -0.13 7.11 -7.23 -0.79 -0.60 120.40 122.64 1i1a s VAL 82 Ca 0.00 -1.89 0.02 0.00 -1.81 0.00 0.00 61.98 58.29 1i1a s VAL 82 Cb -0.13 -2.04 0.02 0.00 0.56 0.00 0.00 36.38 34.79 1i1a s VAL 82 CO -0.04 -0.04 -0.16 -0.54 -0.31 0.00 0.00 175.10 174.01 1i1a s LYS 83 N -2.39 2.41 0.19 4.82 1.02 0.40 -2.55 119.74 123.64 1i1a s LYS 83 Ca 0.17 -0.62 -0.10 0.00 0.02 0.00 0.00 55.97 55.44 1i1a s LYS 83 Cb -0.09 -2.06 -0.01 0.00 -0.52 0.00 0.00 37.83 35.15 1i1a s LYS 83 CO 0.08 -0.10 0.33 -1.58 -0.92 0.00 0.00 175.35 173.16 1i1a s HIS 84 N 1.08 0.41 0.14 3.18 2.46 -1.26 -1.85 115.29 119.45 1i1a s HIS 84 Ca -0.04 -0.76 -0.14 0.00 0.47 0.00 0.00 55.06 54.59 1i1a s HIS 84 Cb -0.14 -0.01 0.01 0.00 -0.13 0.00 0.00 32.58 32.30 1i1a s HIS 84 CO -0.04 -0.79 1.62 -0.39 -2.47 0.00 0.00 174.74 172.67 1i1a h VAL 85 N 2.46 1.25 0.00 0.89 -1.51 -1.95 -2.39 116.25 115.00 1i1a h VAL 85 Ca -0.31 -0.94 0.00 0.00 -1.23 0.00 0.00 66.70 64.23 1i1a h VAL 85 Cb 1.24 0.97 0.00 0.00 -2.13 0.00 0.00 31.29 31.37 1i1a h VAL 85 CO 0.45 0.33 0.00 0.35 -1.23 0.00 0.00 177.57 177.47 1i1a n THR 86 N -4.44 1.95 -3.56 7.19 -2.24 -1.26 -4.47 114.28 107.45 1i1a n THR 86 Ca 0.00 0.50 -0.37 0.00 -2.27 0.00 0.00 64.05 61.91 1i1a n THR 86 Cb 0.26 -1.49 -0.09 0.00 -2.10 0.00 0.00 70.33 66.91 1i1a n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1i1a s LEU 87 N -3.04 4.13 -0.01 3.22 1.02 -0.90 -4.95 118.68 118.15 1i1a s LEU 87 Ca 0.00 0.27 -0.24 0.00 0.02 0.00 0.00 54.13 54.18 1i1a s LEU 87 Cb 0.00 -2.26 -0.16 0.00 0.02 0.00 0.00 46.19 43.79 1i1a s LEU 87 CO 0.01 0.01 1.12 0.50 0.02 0.00 0.00 176.35 178.02 1i1a h LYS 88 N 7.44 -0.32 -5.72 1.70 1.63 -1.84 -3.44 116.57 116.02 1i1a h LYS 88 Ca -0.37 0.02 -0.61 0.00 -0.85 0.00 0.00 60.65 58.84 1i1a h LYS 88 Cb 1.17 0.07 -0.11 0.00 -0.60 0.00 0.00 32.23 32.76 1i1a h LYS 88 CO 0.68 0.03 -0.53 -1.21 -3.45 0.00 0.00 179.45 174.97 1i1a s GLU 89 N -4.27 2.12 -0.16 1.90 0.41 -1.26 -5.09 118.70 112.35 1i1a s GLU 89 Ca -0.14 -2.02 -0.29 0.00 -0.41 0.00 0.00 54.97 52.11 1i1a s GLU 89 Cb 0.02 -1.80 -0.00 0.00 -1.78 0.00 0.00 34.13 30.56 1i1a s GLU 89 CO 0.53 -0.14 1.06 -2.14 -0.49 0.00 0.00 175.26 174.08 1i1a s PRO 90 N -3.84 4.32 0.15 0.39 0.02 -1.26 -4.89 135.00 129.89 1i1a s PRO 90 Ca 0.34 1.43 -0.30 0.00 0.02 0.00 0.00 61.00 62.49 1i1a s PRO 90 Cb 0.06 -3.61 -0.07 0.00 0.02 0.00 0.00 34.50 30.90 1i1a s PRO 90 CO 0.18 -0.51 1.02 0.21 -0.33 0.00 0.00 177.00 177.57 1i1a s LYS 91 N 2.71 4.68 -0.21 5.54 2.20 -1.06 -4.89 119.74 128.71 1i1a s LYS 91 Ca 0.48 1.57 0.01 0.00 -0.36 0.00 0.00 55.97 57.66 1i1a s LYS 91 Cb -0.18 -3.32 0.04 0.00 -1.51 0.00 0.00 37.83 32.86 1i1a s LYS 91 CO 0.13 0.20 -0.10 0.99 -0.36 0.00 0.00 175.35 176.20 1i1a s THR 92 N -0.25 1.68 -0.24 3.43 2.01 -1.26 -1.88 115.64 119.14 1i1a s THR 92 Ca 0.47 -1.07 -0.10 0.00 0.31 0.00 0.00 61.69 61.30 1i1a s THR 92 Cb -0.26 -1.77 -0.05 0.00 0.01 0.00 0.00 72.50 70.43 1i1a s THR 92 CO 0.32 0.14 0.15 -0.69 -0.69 0.00 0.00 174.62 173.85 1i1a s VAL 93 N 1.37 5.27 0.04 3.82 1.01 0.11 -4.91 120.40 127.11 1i1a s VAL 93 Ca -0.02 0.15 -0.17 0.00 0.00 0.00 0.00 61.98 61.93 1i1a s VAL 93 Cb -0.17 -3.46 -0.06 0.00 0.00 0.00 0.00 36.38 32.70 1i1a s VAL 93 CO -0.08 0.34 0.50 -0.89 0.00 0.00 0.00 175.10 174.98 1i1a s THR 94 N 1.10 4.86 0.27 3.92 2.01 -1.26 0.99 115.64 127.53 1i1a s THR 94 Ca 0.07 1.06 -0.30 0.00 0.31 0.00 0.00 61.69 62.84 1i1a s THR 94 Cb -0.14 -3.82 -0.10 0.00 0.01 0.00 0.00 72.50 68.45 1i1a s THR 94 CO 0.05 0.56 1.43 0.86 -0.69 0.00 0.00 174.62 176.83 1i1a s TRP 95 N -1.09 2.98 -0.37 4.92 -0.00 -0.03 -4.91 118.94 120.43 1i1a s TRP 95 Ca 0.27 1.08 -0.01 0.00 -0.00 0.00 0.00 56.10 57.43 1i1a s TRP 95 Cb -0.18 -3.83 0.10 0.00 -0.00 0.00 0.00 33.47 29.55 1i1a s TRP 95 CO 0.17 -2.63 0.14 0.34 -0.00 0.00 0.00 176.95 174.97 1i1a s ASP 96 N 0.21 5.10 0.00 5.86 -1.08 -1.26 -4.89 116.67 120.61 1i1a s ASP 96 Ca 0.58 -1.90 0.00 0.00 -0.52 0.00 0.00 52.55 50.70 1i1a s ASP 96 Cb -0.42 -1.77 0.00 0.00 -1.46 0.00 0.00 42.92 39.27 1i1a s ASP 96 CO 0.46 -0.46 0.57 0.54 0.52 0.00 0.00 175.17 176.81 1i1a n ARG 97 N 4.54 0.00 0.00 4.34 1.74 -1.26 -0.53 116.66 125.49 1i1a n ARG 97 Ca -0.03 0.10 0.10 0.00 -0.77 0.00 0.00 57.85 57.25 1i1a n ARG 97 Cb 0.42 -1.88 -0.08 0.00 -1.02 0.00 0.00 32.46 29.90 1i1a n ARG 97 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 1i1a n ASP 98 N -1.07 1.31 -0.24 0.55 9.92 -1.26 -4.83 116.55 120.92 1i1a n ASP 98 Ca 0.00 -1.15 0.15 0.00 -0.53 0.00 0.00 54.79 53.26 1i1a n ASP 98 Cb 0.38 0.83 0.74 0.00 -0.64 0.00 0.00 41.12 42.42 1i1a n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56