#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i5j n ALA 3 N 0.00 1.20 -3.48 7.33 0.00 -1.26 0.22 120.51 124.52 3i5j n ALA 3 Ca 0.00 0.31 -0.22 0.00 0.00 0.00 0.00 53.44 53.53 3i5j n ALA 3 Cb 0.00 -2.25 -0.13 0.00 0.00 0.00 0.00 19.45 17.08 3i5j n ALA 3 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 3i5j s PHE 4 N -1.16 -0.12 0.15 0.00 5.36 0.18 -4.78 117.98 117.62 3i5j s PHE 4 Ca 0.59 -0.33 -0.30 0.00 -0.96 0.00 0.00 56.93 55.92 3i5j s PHE 4 Cb -0.54 -0.60 -0.07 0.00 -0.34 0.00 0.00 43.02 41.47 3i5j s PHE 4 CO 0.60 -0.80 1.12 -1.25 -1.46 0.00 0.00 175.22 173.43 3i5j s PRO 5 N 2.25 4.56 0.28 10.12 0.04 -1.26 -0.32 135.00 150.68 3i5j s PRO 5 Ca 0.08 1.72 0.07 0.00 0.04 0.00 0.00 61.00 62.91 3i5j s PRO 5 Cb -0.15 -3.29 -0.06 0.00 0.04 0.00 0.00 34.50 31.04 3i5j s PRO 5 CO -0.28 0.01 -0.06 0.14 0.04 0.00 0.00 177.00 176.84 3i5j s VAL 6 N 0.03 1.66 -0.21 -0.36 -7.23 -0.42 -0.07 120.40 113.79 3i5j s VAL 6 Ca 0.51 -2.13 -0.06 0.00 -1.81 0.00 0.00 61.98 58.49 3i5j s VAL 6 Cb -0.29 -2.45 -0.03 0.00 0.56 0.00 0.00 36.38 34.17 3i5j s VAL 6 CO 0.34 -0.30 0.02 -1.00 -0.31 0.00 0.00 175.10 173.85 3i5j s HIS 7 N -3.00 3.07 -0.08 2.82 3.76 -0.74 -0.91 115.29 120.21 3i5j s HIS 7 Ca 0.30 -0.42 0.03 0.00 -0.15 0.00 0.00 55.06 54.82 3i5j s HIS 7 Cb 0.04 -2.13 0.01 0.00 1.11 0.00 0.00 32.58 31.60 3i5j s HIS 7 CO 0.12 -0.25 -0.18 0.00 -0.85 0.00 0.00 174.74 173.58 3i5j s ALA 8 N 1.14 1.69 -0.34 -1.40 0.00 0.18 0.17 121.76 123.21 3i5j s ALA 8 Ca 0.03 -0.68 -0.11 0.00 0.00 0.00 0.00 51.96 51.20 3i5j s ALA 8 Cb -0.14 -0.68 -0.00 0.00 0.00 0.00 0.00 23.12 22.29 3i5j s ALA 8 CO 0.02 0.20 0.20 0.00 0.00 0.00 0.00 175.76 176.19 3i5j s ALA 9 N 0.50 3.38 0.04 0.00 0.00 -0.08 -1.49 121.76 124.10 3i5j s ALA 9 Ca -0.16 -1.45 -0.20 0.00 0.00 0.00 0.00 51.96 50.14 3i5j s ALA 9 Cb -0.17 -2.56 -0.06 0.00 0.00 0.00 0.00 23.12 20.34 3i5j s ALA 9 CO 0.06 -1.03 0.60 0.12 0.00 0.00 0.00 175.76 175.51 3i5j s PHE 10 N 1.65 3.75 -0.19 0.00 2.19 -1.26 -1.19 117.98 122.94 3i5j s PHE 10 Ca 0.05 1.27 -0.38 0.00 0.33 0.00 0.00 56.93 58.20 3i5j s PHE 10 Cb -0.18 -2.58 -0.15 0.00 -1.31 0.00 0.00 43.02 38.81 3i5j s PHE 10 CO 0.08 0.46 1.75 -1.91 1.83 0.00 0.00 175.22 177.43 3i5j n GLU 11 N 2.23 1.45 -0.16 10.12 2.13 0.52 -1.85 120.64 135.08 3i5j n GLU 11 Ca -0.08 0.53 0.00 0.00 0.66 0.00 0.00 57.16 58.27 3i5j n GLU 11 Cb 0.51 -2.26 0.00 0.00 0.27 0.00 0.00 31.44 29.96 3i5j n GLU 11 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 3i5j n LYS 12 N 5.44 0.00 -1.27 5.31 5.02 -1.26 -4.99 118.16 126.41 3i5j n LYS 12 Ca 0.25 0.00 -0.29 0.00 -2.02 0.00 0.00 58.31 56.25 3i5j n LYS 12 Cb 0.18 -0.94 0.17 0.00 -0.02 0.00 0.00 35.03 34.42 3i5j n LYS 12 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 3i5j s ASP 13 N -3.03 2.78 0.00 4.39 -1.08 -0.77 -4.92 116.67 114.04 3i5j s ASP 13 Ca 0.00 1.10 0.16 0.00 -0.52 0.00 0.00 52.55 53.29 3i5j s ASP 13 Cb 0.00 -1.74 -0.02 0.00 -1.46 0.00 0.00 42.92 39.70 3i5j s ASP 13 CO 0.00 -3.02 0.85 2.22 0.52 0.00 0.00 175.17 175.74 3i5j n PHE 14 N -4.09 0.00 -4.18 -5.34 1.16 -1.26 -4.94 117.46 98.80 3i5j n PHE 14 Ca 0.05 0.00 -0.15 0.00 -1.87 0.00 0.00 57.45 55.48 3i5j n PHE 14 Cb 0.58 0.00 -0.07 0.00 -1.61 0.00 0.00 39.48 38.38 3i5j n PHE 14 CO 0.00 0.00 0.00 -0.48 -1.87 0.00 0.00 176.76 174.41 3i5j s LEU 15 N -2.11 1.26 -0.12 5.98 2.34 -1.26 -5.15 118.68 119.62 3i5j s LEU 15 Ca 0.13 -1.51 -0.06 0.00 0.06 0.00 0.00 54.13 52.76 3i5j s LEU 15 Cb 0.13 0.85 -0.04 0.00 -0.56 0.00 0.00 46.19 46.57 3i5j s LEU 15 CO 0.43 -1.07 0.09 -0.69 -1.06 0.00 0.00 176.35 174.06 3i5j s VAL 16 N -3.60 5.07 0.07 1.48 1.01 -1.26 -4.29 120.40 118.87 3i5j s VAL 16 Ca 0.36 0.04 0.06 0.00 0.00 0.00 0.00 61.98 62.45 3i5j s VAL 16 Cb 0.03 -3.20 -0.03 0.00 0.00 0.00 0.00 36.38 33.18 3i5j s VAL 16 CO 0.20 0.59 -0.17 -1.10 0.00 0.00 0.00 175.10 174.62 3i5j s GLN 17 N -0.77 1.01 -0.17 2.72 -0.21 -0.56 -4.88 119.66 116.81 3i5j s GLN 17 Ca 0.13 -0.96 -0.29 0.00 0.02 0.00 0.00 55.36 54.25 3i5j s GLN 17 Cb -0.12 -1.10 -0.03 0.00 1.00 0.00 0.00 33.01 32.76 3i5j s GLN 17 CO 0.03 0.26 1.50 -1.17 -2.12 0.00 0.00 175.29 173.79 3i5j s LEU 18 N -1.56 4.09 -0.07 2.90 2.96 -1.26 0.48 118.68 126.21 3i5j s LEU 18 Ca 0.03 1.76 0.03 0.00 -0.22 0.00 0.00 54.13 55.73 3i5j s LEU 18 Cb -0.09 -3.53 0.01 0.00 0.50 0.00 0.00 46.19 43.07 3i5j s LEU 18 CO 0.03 -1.02 -0.16 -0.69 -1.32 0.00 0.00 176.35 173.19 3i5j s VAL 19 N 4.35 1.42 -0.42 1.68 1.01 -0.08 -4.96 120.40 123.39 3i5j s VAL 19 Ca 0.66 -0.65 -0.16 0.00 0.00 0.00 0.00 61.98 61.82 3i5j s VAL 19 Cb -0.25 -1.26 0.02 0.00 0.00 0.00 0.00 36.38 34.88 3i5j s VAL 19 CO 0.25 0.42 0.38 -0.69 0.00 0.00 0.00 175.10 175.46 3i5j s VAL 20 N 0.52 5.16 0.30 2.92 1.01 -1.26 -1.30 120.40 127.73 3i5j s VAL 20 Ca -0.15 -0.47 0.05 0.00 0.00 0.00 0.00 61.98 61.41 3i5j s VAL 20 Cb -0.16 -3.99 0.05 0.00 0.00 0.00 0.00 36.38 32.27 3i5j s VAL 20 CO 0.05 -0.37 0.39 1.33 0.00 0.00 0.00 175.10 176.50 3i5j n VAL 21 N 5.32 0.00 -4.40 2.92 0.24 0.57 -4.81 118.33 118.17 3i5j n VAL 21 Ca -0.09 -1.01 -0.30 0.00 -2.04 0.00 0.00 64.34 60.90 3i5j n VAL 21 Cb 0.47 -0.70 -0.11 0.00 -1.47 0.00 0.00 33.84 32.04 3i5j n VAL 21 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 3i5j s ASP 22 N -2.82 4.16 0.49 -1.34 -1.08 -1.26 0.52 116.67 115.34 3i5j s ASP 22 Ca 0.29 -0.39 0.20 0.00 -0.52 0.00 0.00 52.55 52.13 3i5j s ASP 22 Cb -0.02 -0.75 1.24 0.00 -1.46 0.00 0.00 42.92 41.92 3i5j s ASP 22 CO 0.19 0.22 2.01 0.25 0.52 0.00 0.00 175.17 178.35 3i5j h LEU 23 N 4.04 0.14 -2.04 -1.34 5.85 -0.54 -2.58 115.31 118.85 3i5j h LEU 23 Ca -0.49 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.24 3i5j h LEU 23 Cb 1.16 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 42.17 3i5j h LEU 23 CO 0.50 0.08 0.00 0.59 -0.34 0.00 0.00 178.44 179.27 3i5j n ASN 24 N -4.44 3.04 -4.72 1.25 4.13 -1.26 -2.07 115.26 111.19 3i5j n ASN 24 Ca 0.08 -1.94 -0.42 0.00 1.68 0.00 0.00 54.58 53.99 3i5j n ASN 24 Cb 0.46 -0.24 -0.03 0.00 -1.54 0.00 0.00 39.78 38.43 3i5j n ASN 24 CO 0.00 0.00 0.00 -1.81 0.28 0.00 0.00 177.26 175.73 3i5j s ASP 25 N -1.43 6.68 0.83 6.41 1.01 -0.97 -4.80 116.67 124.40 3i5j s ASP 25 Ca 0.38 2.51 -0.10 0.00 0.71 0.00 0.00 52.55 56.04 3i5j s ASP 25 Cb 0.21 -2.59 0.09 0.00 1.01 0.00 0.00 42.92 41.64 3i5j s ASP 25 CO 0.30 -0.75 1.11 -0.94 0.21 0.00 0.00 175.17 175.10 3i5j s SER 26 N 1.05 3.86 0.35 0.27 1.04 -1.26 -1.50 113.70 117.51 3i5j s SER 26 Ca 0.67 1.92 0.11 0.00 0.48 0.00 0.00 55.95 59.13 3i5j s SER 26 Cb -0.41 -2.51 0.64 0.00 0.10 0.00 0.00 66.02 63.84 3i5j s SER 26 CO 0.32 -2.46 1.80 0.24 0.98 0.00 0.00 173.24 174.11 3i5j h MET 27 N -1.43 0.09 -0.71 4.02 2.86 -0.69 0.14 114.93 119.22 3i5j h MET 27 Ca -0.44 -0.04 0.06 0.00 -2.06 0.00 0.00 59.70 57.22 3i5j h MET 27 Cb 1.25 -0.00 -0.06 0.00 0.06 0.00 0.00 31.60 32.85 3i5j h MET 27 CO 0.48 0.45 0.41 -0.44 1.06 0.00 0.00 176.91 178.87 3i5j h ASP 28 N 0.08 0.63 -0.07 1.22 3.32 -1.71 -1.20 116.42 118.69 3i5j h ASP 28 Ca 0.01 0.02 -0.25 0.00 0.02 0.00 0.00 57.03 56.84 3i5j h ASP 28 Cb 0.68 -0.10 0.02 0.00 0.22 0.00 0.00 39.33 40.15 3i5j h ASP 28 CO 0.05 0.41 -0.91 1.56 -1.72 0.00 0.00 179.24 178.62 3i5j h GLN 29 N 0.76 0.75 -0.95 3.56 4.20 -1.30 -2.43 115.11 119.70 3i5j h GLN 29 Ca 0.31 -0.71 0.08 0.00 0.06 0.00 0.00 58.65 58.39 3i5j h GLN 29 Cb 0.17 0.18 -0.07 0.00 0.30 0.00 0.00 27.48 28.06 3i5j h GLN 29 CO -0.17 1.29 0.60 0.28 -0.67 0.00 0.00 178.83 180.16 3i5j h VAL 30 N 0.47 1.03 -0.28 -0.54 2.07 -0.82 -1.70 116.25 116.48 3i5j h VAL 30 Ca -0.09 -0.36 -0.13 0.00 0.82 0.00 0.00 66.70 66.94 3i5j h VAL 30 Cb 1.55 -0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 31.19 3i5j h VAL 30 CO 0.18 0.19 -0.34 0.00 0.02 0.00 0.00 177.57 177.62 3i5j h ALA 31 N 1.46 0.87 -0.37 1.67 0.00 -1.00 -2.09 119.26 119.79 3i5j h ALA 31 Ca 0.43 -0.41 0.06 0.00 0.00 0.00 0.00 54.91 54.98 3i5j h ALA 31 Cb 0.24 -0.12 -0.05 0.00 0.00 0.00 0.00 17.79 17.85 3i5j h ALA 31 CO -0.19 0.63 0.05 1.49 0.00 0.00 0.00 179.25 181.23 3i5j h GLU 32 N 0.53 0.17 0.00 0.00 4.57 -1.16 -1.37 114.58 117.31 3i5j h GLU 32 Ca 0.06 -0.01 -0.07 0.00 -1.18 0.00 0.00 59.36 58.16 3i5j h GLU 32 Cb 0.84 -0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 29.38 3i5j h GLU 32 CO 0.07 0.11 -0.33 0.87 -1.18 0.00 0.00 179.01 178.55 3i5j h LYS 33 N 0.17 0.00 0.01 1.92 1.57 -0.79 -0.12 116.57 119.33 3i5j h LYS 33 Ca 0.18 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.96 3i5j h LYS 33 Cb 0.22 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.53 3i5j h LYS 33 CO -0.25 0.33 -0.01 0.28 -0.57 0.00 0.00 179.45 179.24 3i5j h VAL 34 N 0.00 1.45 -1.11 0.50 2.07 -1.36 -3.28 116.25 114.52 3i5j h VAL 34 Ca -0.00 -1.98 0.31 0.00 0.82 0.00 0.00 66.70 65.84 3i5j h VAL 34 Cb 0.73 2.69 -0.09 0.00 -1.52 0.00 0.00 31.29 33.10 3i5j h VAL 34 CO 0.04 0.47 0.73 0.00 0.02 0.00 0.00 177.57 178.84 3i5j h ALA 35 N -0.12 2.47 -0.92 1.67 0.00 -0.82 0.27 119.26 121.82 3i5j h ALA 35 Ca -0.00 0.05 0.22 0.00 0.00 0.00 0.00 54.91 55.18 3i5j h ALA 35 Cb 0.79 0.07 -0.07 0.00 0.00 0.00 0.00 17.79 18.58 3i5j h ALA 35 CO 0.00 -0.90 0.61 -0.92 0.00 0.00 0.00 179.25 178.04 3i5j h TYR 36 N 0.27 0.48 -0.61 0.00 3.20 -1.09 0.17 116.97 119.39 3i5j h TYR 36 Ca 0.62 0.02 0.00 0.00 3.14 0.00 0.00 58.73 62.51 3i5j h TYR 36 Cb 1.81 -0.15 0.00 0.00 1.54 0.00 0.00 36.73 39.93 3i5j h TYR 36 CO -0.00 0.11 0.00 0.72 -1.64 0.00 0.00 178.16 177.35 3i5j n HIS 37 N -4.49 1.71 0.17 -3.82 8.25 0.96 -4.67 115.22 113.33 3i5j n HIS 37 Ca 0.20 -0.66 0.00 0.00 -0.26 0.00 0.00 57.72 56.99 3i5j n HIS 37 Cb 0.75 -0.35 0.00 0.00 1.12 0.00 0.00 29.99 31.51 3i5j n HIS 37 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3i5j s VAL 39 N -2.00 3.30 0.00 0.00 1.01 0.40 -0.97 120.40 122.15 3i5j s VAL 39 Ca 0.00 0.90 0.00 0.00 0.00 0.00 0.00 61.98 62.88 3i5j s VAL 39 Cb 0.00 -3.58 0.00 0.00 0.00 0.00 0.00 36.38 32.80 3i5j s VAL 39 CO 0.00 0.06 0.00 0.59 0.00 0.00 0.00 175.10 175.75 3i5j n ASN 40 N 4.24 -3.52 -0.00 3.32 3.02 0.18 -4.77 115.26 117.72 3i5j n ASN 40 Ca 0.12 0.00 -0.03 0.00 -0.03 0.00 0.00 54.58 54.64 3i5j n ASN 40 Cb 0.42 -1.04 -0.01 0.00 -0.61 0.00 0.00 39.78 38.54 3i5j n ASN 40 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 3i5j n ARG 41 N -2.28 0.19 0.00 3.52 1.74 -0.67 -4.90 116.66 114.26 3i5j n ARG 41 Ca 0.00 0.07 0.00 0.00 -0.77 0.00 0.00 57.85 57.15 3i5j n ARG 41 Cb 0.09 -0.83 0.00 0.00 -1.02 0.00 0.00 32.46 30.70 3i5j n ARG 41 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 3i5j n ARG 42 N -3.82 0.22 -3.88 5.56 1.74 -0.14 -5.05 116.66 111.29 3i5j n ARG 42 Ca -0.05 -0.27 -0.20 0.00 -0.77 0.00 0.00 57.85 56.56 3i5j n ARG 42 Cb 0.20 -0.75 -0.17 0.00 -1.02 0.00 0.00 32.46 30.72 3i5j n ARG 42 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3i5j s VAL 43 N -0.11 0.25 0.32 1.55 1.01 -0.93 -4.84 120.40 117.65 3i5j s VAL 43 Ca 0.00 0.11 -0.28 0.00 0.00 0.00 0.00 61.98 61.81 3i5j s VAL 43 Cb 0.00 -0.38 -0.09 0.00 0.00 0.00 0.00 36.38 35.91 3i5j s VAL 43 CO 0.00 0.20 1.14 0.00 0.00 0.00 0.00 175.10 176.44 3i5j s ALA 44 N 1.44 3.34 0.88 5.51 0.00 -1.26 0.47 121.76 132.13 3i5j s ALA 44 Ca -0.04 0.95 -0.11 0.00 0.00 0.00 0.00 51.96 52.76 3i5j s ALA 44 Cb -0.13 -3.36 0.12 0.00 0.00 0.00 0.00 23.12 19.75 3i5j s ALA 44 CO -0.03 -0.32 1.09 -1.25 0.00 0.00 0.00 175.76 175.26 3i5j s PRO 45 N -1.79 1.42 0.03 0.00 0.04 -1.26 -4.86 135.00 128.58 3i5j s PRO 45 Ca 0.49 0.99 -0.27 0.00 0.04 0.00 0.00 61.00 62.25 3i5j s PRO 45 Cb -0.32 -1.81 0.08 0.00 0.04 0.00 0.00 34.50 32.49 3i5j s PRO 45 CO 0.41 -2.18 0.72 -0.98 0.04 0.00 0.00 177.00 175.02 3i5j s ARG 46 N -4.87 1.05 0.69 4.56 1.70 -1.26 -5.10 118.95 115.71 3i5j s ARG 46 Ca 0.63 -0.15 -0.15 0.00 -0.47 0.00 0.00 55.73 55.59 3i5j s ARG 46 Cb -0.19 0.49 0.02 0.00 -0.57 0.00 0.00 34.95 34.70 3i5j s ARG 46 CO 0.57 -0.41 1.13 -1.21 -1.08 0.00 0.00 175.30 174.30 3i5j s GLU 47 N -2.58 2.57 0.00 3.89 0.41 -1.26 -4.97 118.70 116.76 3i5j s GLU 47 Ca -0.02 1.48 0.00 0.00 -0.41 0.00 0.00 54.97 56.02 3i5j s GLU 47 Cb -0.01 -1.91 0.00 0.00 -1.78 0.00 0.00 34.13 30.43 3i5j s GLU 47 CO -0.04 -1.44 0.00 0.41 -0.49 0.00 0.00 175.26 173.70 3i5j n GLY 48 N -0.30 2.72 3.69 -1.39 0.00 -1.26 -5.07 105.19 103.58 3i5j n GLY 48 Ca 0.11 -2.05 -0.35 0.00 0.00 0.00 0.00 46.02 43.73 3i5j n GLY 48 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3i5j s VAL 49 N -2.00 5.09 0.19 1.61 1.01 -1.26 -5.01 120.40 120.03 3i5j s VAL 49 Ca 0.00 0.07 -0.25 0.00 0.00 0.00 0.00 61.98 61.80 3i5j s VAL 49 Cb 0.00 -3.30 -0.08 0.00 0.00 0.00 0.00 36.38 32.99 3i5j s VAL 49 CO 0.00 0.46 0.80 -0.04 0.00 0.00 0.00 175.10 176.31 3i5j s MET 50 N 0.29 4.56 0.16 2.72 -1.94 -1.26 -2.02 119.30 121.82 3i5j s MET 50 Ca 0.06 1.17 0.06 0.00 -1.71 0.00 0.00 55.69 55.26 3i5j s MET 50 Cb -0.12 -3.20 -0.04 0.00 2.01 0.00 0.00 34.83 33.48 3i5j s MET 50 CO -0.01 0.53 -0.12 1.03 -0.01 0.00 0.00 175.02 176.45 3i5j s ARG 51 N -1.29 1.15 -0.11 2.03 1.81 0.30 -4.88 118.95 117.96 3i5j s ARG 51 Ca 0.38 -1.48 0.04 0.00 -1.72 0.00 0.00 55.73 52.94 3i5j s ARG 51 Cb -0.22 -0.81 0.00 0.00 -0.45 0.00 0.00 34.95 33.47 3i5j s ARG 51 CO 0.26 0.12 -0.23 0.08 -0.68 0.00 0.00 175.30 174.85 3i5j s VAL 52 N -3.13 2.02 0.16 3.52 1.01 -1.26 -1.02 120.40 121.70 3i5j s VAL 52 Ca 0.18 -0.99 0.04 0.00 0.00 0.00 0.00 61.98 61.22 3i5j s VAL 52 Cb 0.01 -1.76 -0.05 0.00 0.00 0.00 0.00 36.38 34.59 3i5j s VAL 52 CO 0.03 0.55 -0.09 0.00 0.00 0.00 0.00 175.10 175.59 3i5j s ARG 53 N 0.44 1.09 0.54 2.72 1.70 -0.76 0.21 118.95 124.90 3i5j s ARG 53 Ca -0.17 -1.48 -0.21 0.00 -0.47 0.00 0.00 55.73 53.41 3i5j s ARG 53 Cb -0.17 -0.62 -0.05 0.00 -0.57 0.00 0.00 34.95 33.54 3i5j s ARG 53 CO 0.07 0.05 1.22 0.15 -1.08 0.00 0.00 175.30 175.71 3i5j s LYS 54 N -3.76 3.25 0.16 3.89 1.02 -1.26 -0.76 119.74 122.27 3i5j s LYS 54 Ca 0.18 1.88 -0.34 0.00 0.02 0.00 0.00 55.97 57.72 3i5j s LYS 54 Cb 0.03 -2.13 -0.15 0.00 -0.52 0.00 0.00 37.83 35.05 3i5j s LYS 54 CO 0.02 -1.00 1.31 1.58 -0.92 0.00 0.00 175.35 176.33 3i5j n HIS 55 N -1.15 1.63 -0.68 3.18 -0.00 -0.13 -0.58 115.22 117.49 3i5j n HIS 55 Ca 0.11 0.57 0.00 0.00 -0.00 0.00 0.00 57.72 58.40 3i5j n HIS 55 Cb 0.48 -2.36 0.00 0.00 -0.00 0.00 0.00 29.99 28.11 3i5j n HIS 55 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.34 176.88 3i5j n ARG 56 N 2.23 -0.41 -0.58 1.57 5.12 -1.26 -4.98 116.66 118.35 3i5j n ARG 56 Ca 0.16 0.10 -0.30 0.00 -1.93 0.00 0.00 57.85 55.88 3i5j n ARG 56 Cb 0.25 -4.32 0.21 0.00 -1.16 0.00 0.00 32.46 27.44 3i5j n ARG 56 CO 0.00 0.00 0.00 0.43 -1.93 0.00 0.00 177.63 176.13 3i5j n SER 57 N -0.20 -1.23 -0.01 0.55 7.64 0.26 -4.97 113.62 115.65 3i5j n SER 57 Ca 0.00 0.05 0.05 0.00 1.01 0.00 0.00 58.87 59.98 3i5j n SER 57 Cb 0.10 -1.29 -0.10 0.00 -1.01 0.00 0.00 64.21 61.91 3i5j n SER 57 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 3i5j n THR 58 N -4.61 0.13 -3.00 0.44 -2.24 -1.26 -4.95 114.28 98.79 3i5j n THR 58 Ca 0.06 -0.34 -0.40 0.00 -2.27 0.00 0.00 64.05 61.10 3i5j n THR 58 Cb 0.54 0.06 -0.05 0.00 -2.10 0.00 0.00 70.33 68.79 3i5j n THR 58 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 3i5j s GLU 59 N -2.84 4.46 0.25 -0.78 8.01 -1.26 -5.06 118.70 121.47 3i5j s GLU 59 Ca -0.05 0.98 -0.18 0.00 0.01 0.00 0.00 54.97 55.73 3i5j s GLU 59 Cb 0.08 -3.42 -0.08 0.00 -4.31 0.00 0.00 34.13 26.39 3i5j s GLU 59 CO 0.55 0.12 0.72 -0.51 0.01 0.00 0.00 175.26 176.15 3i5j s LEU 60 N 0.58 4.26 0.35 1.80 1.43 -1.26 -4.40 118.68 121.45 3i5j s LEU 60 Ca 0.39 1.36 -0.25 0.00 -1.03 0.00 0.00 54.13 54.60 3i5j s LEU 60 Cb -0.19 -3.71 -0.09 0.00 0.03 0.00 0.00 46.19 42.23 3i5j s LEU 60 CO 0.20 -0.03 1.01 -0.36 0.23 0.00 0.00 176.35 177.40 3i5j s PHE 61 N -1.65 3.48 0.69 0.29 0.40 0.13 -4.98 117.98 116.35 3i5j s PHE 61 Ca 0.46 1.71 -0.17 0.00 -0.60 0.00 0.00 56.93 58.33 3i5j s PHE 61 Cb -0.15 -3.05 0.01 0.00 0.51 0.00 0.00 43.02 40.34 3i5j s PHE 61 CO 0.20 -0.26 1.19 -2.30 0.70 0.00 0.00 175.22 174.76 3i5j n PRO 62 N 0.33 0.79 -0.30 0.24 -0.02 -1.26 -4.57 135.00 130.21 3i5j n PRO 62 Ca 0.03 0.33 0.00 0.00 -2.02 0.00 0.00 63.50 61.85 3i5j n PRO 62 Cb 0.49 -2.43 0.19 0.00 -0.02 0.00 0.00 33.50 31.73 3i5j n PRO 62 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3i5j h ARG 63 N 0.08 1.12 0.00 -0.52 3.08 -1.95 -2.90 114.38 113.29 3i5j h ARG 63 Ca -0.49 -0.07 -0.07 0.00 0.07 0.00 0.00 59.98 59.42 3i5j h ARG 63 Cb 1.33 -0.25 -0.01 0.00 0.08 0.00 0.00 29.97 31.12 3i5j h ARG 63 CO 0.50 0.74 -0.52 -0.44 -1.07 0.00 0.00 179.97 179.19 3i5j h ASP 64 N 1.16 0.00 -3.26 7.04 3.32 -1.96 -2.15 116.42 120.58 3i5j h ASP 64 Ca 0.34 0.00 -0.57 0.00 0.02 0.00 0.00 57.03 56.82 3i5j h ASP 64 Cb -0.05 0.00 0.13 0.00 0.22 0.00 0.00 39.33 39.62 3i5j h ASP 64 CO -0.09 0.32 0.33 0.80 -1.72 0.00 0.00 179.24 178.87 3i5j n MET 65 N -3.09 1.65 -3.43 3.56 0.00 -1.10 -4.62 117.12 110.09 3i5j n MET 65 Ca 0.01 0.59 -0.24 0.00 -0.00 0.00 0.00 57.70 58.06 3i5j n MET 65 Cb 0.67 -2.20 -0.01 0.00 0.00 0.00 0.00 33.22 31.68 3i5j n MET 65 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 175.97 176.92 3i5j s THR 66 N -1.22 5.12 0.45 1.12 -4.23 -1.26 -1.45 115.64 114.17 3i5j s THR 66 Ca 0.62 -0.51 0.16 0.00 -1.18 0.00 0.00 61.69 60.78 3i5j s THR 66 Cb -0.54 -3.86 0.34 0.00 1.34 0.00 0.00 72.50 69.78 3i5j s THR 66 CO 0.58 -0.54 1.97 0.16 -0.54 0.00 0.00 174.62 176.25 3i5j h ILE 67 N 0.79 0.85 -0.31 2.99 -0.00 -1.37 -2.04 117.51 118.42 3i5j h ILE 67 Ca -0.50 -0.12 -0.04 0.00 -0.00 0.00 0.00 64.86 64.20 3i5j h ILE 67 Cb 1.22 0.47 -0.01 0.00 -0.00 0.00 0.00 36.82 38.50 3i5j h ILE 67 CO 0.61 0.06 0.05 0.00 -0.00 0.00 0.00 178.15 178.88 3i5j h ALA 68 N 1.69 0.41 0.00 0.16 0.00 -1.71 -0.67 119.26 119.15 3i5j h ALA 68 Ca 0.29 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 55.01 3i5j h ALA 68 Cb 0.67 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.34 3i5j h ALA 68 CO -0.08 0.11 0.00 0.39 0.00 0.00 0.00 179.25 179.67 3i5j n GLU 69 N -4.62 0.18 0.14 0.00 1.02 -1.03 -3.42 120.64 112.92 3i5j n GLU 69 Ca -0.02 0.15 0.12 0.00 -0.02 0.00 0.00 57.16 57.39 3i5j n GLU 69 Cb 0.21 -1.50 0.05 0.00 -0.02 0.00 0.00 31.44 30.19 3i5j n GLU 69 CO 0.00 0.00 0.00 0.66 1.18 0.00 0.00 177.13 178.97 3i5j h SER 70 N 0.00 0.00 0.00 1.62 4.64 -0.39 -3.47 113.55 115.94 3i5j h SER 70 Ca 0.00 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3i5j h SER 70 Cb 0.18 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.27 3i5j h SER 70 CO 0.00 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.57 3i5j n GLY 71 N 1.16 0.27 3.76 -0.77 0.00 -1.22 -5.02 105.19 103.37 3i5j n GLY 71 Ca 0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.64 3i5j n GLY 71 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3i5j s LEU 72 N 0.00 3.96 0.20 0.99 1.43 -1.26 -5.03 118.68 118.96 3i5j s LEU 72 Ca 0.00 2.78 0.04 0.00 -1.03 0.00 0.00 54.13 55.91 3i5j s LEU 72 Cb 0.00 -4.15 -0.03 0.00 0.03 0.00 0.00 46.19 42.03 3i5j s LEU 72 CO 0.00 -1.38 0.33 0.20 0.23 0.00 0.00 176.35 175.73 3i5j s ASN 73 N -0.84 6.33 0.68 2.29 0.01 -1.26 -5.00 114.94 117.16 3i5j s ASN 73 Ca 0.67 0.13 -0.16 0.00 -0.71 0.00 0.00 52.86 52.79 3i5j s ASN 73 Cb -0.41 -1.89 0.01 0.00 0.41 0.00 0.00 41.25 39.38 3i5j s ASN 73 CO 0.49 -0.01 1.22 -2.84 -1.51 0.00 0.00 177.10 174.45 3i5j s PRO 74 N -3.61 2.44 0.00 -0.60 0.02 -1.26 -2.73 135.00 129.25 3i5j s PRO 74 Ca 0.34 1.80 0.00 0.00 0.02 0.00 0.00 61.00 63.17 3i5j s PRO 74 Cb -0.10 -1.86 0.00 0.00 0.02 0.00 0.00 34.50 32.56 3i5j s PRO 74 CO 0.29 -1.62 0.00 0.25 -0.33 0.00 0.00 177.00 175.59 3i5j n THR 75 N -2.31 0.00 -1.22 0.99 -2.24 0.89 -5.00 114.28 105.39 3i5j n THR 75 Ca 0.14 0.00 -0.32 0.00 -2.27 0.00 0.00 64.05 61.60 3i5j n THR 75 Cb 0.50 -0.37 0.10 0.00 -2.10 0.00 0.00 70.33 68.46 3i5j n THR 75 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 3i5j s GLU 76 N -0.75 2.01 -0.18 -0.78 2.02 -1.11 -4.53 118.70 115.38 3i5j s GLU 76 Ca 0.00 1.40 -0.14 0.00 0.02 0.00 0.00 54.97 56.24 3i5j s GLU 76 Cb 0.00 -1.85 -0.04 0.00 0.10 0.00 0.00 34.13 32.33 3i5j s GLU 76 CO 0.00 -1.87 0.32 0.08 0.02 0.00 0.00 175.26 173.81 3i5j s VAL 77 N -2.60 5.28 0.17 2.63 1.01 -1.26 -1.80 120.40 123.83 3i5j s VAL 77 Ca 0.66 0.57 0.10 0.00 0.00 0.00 0.00 61.98 63.31 3i5j s VAL 77 Cb -0.21 -3.66 -0.04 0.00 0.00 0.00 0.00 36.38 32.47 3i5j s VAL 77 CO 0.52 0.34 -0.15 0.27 0.00 0.00 0.00 175.10 176.09 3i5j s ILE 78 N 0.79 2.92 -0.02 2.22 -4.36 0.13 -0.95 121.20 121.93 3i5j s ILE 78 Ca 0.17 -1.73 0.00 0.00 -0.26 0.00 0.00 60.65 58.83 3i5j s ILE 78 Cb -0.14 -2.42 -0.04 0.00 1.25 0.00 0.00 42.46 41.12 3i5j s ILE 78 CO 0.05 -0.08 0.02 -1.81 0.24 0.00 0.00 174.94 173.36 3i5j s ASP 79 N -2.68 5.26 -0.17 4.36 1.01 0.06 -0.90 116.67 123.60 3i5j s ASP 79 Ca 0.23 0.05 -0.01 0.00 0.71 0.00 0.00 52.55 53.53 3i5j s ASP 79 Cb -0.09 -1.42 -0.00 0.00 1.01 0.00 0.00 42.92 42.42 3i5j s ASP 79 CO 0.13 0.29 -0.13 -0.69 0.21 0.00 0.00 175.17 174.98 3i5j s VAL 80 N -1.08 2.76 0.14 -1.27 1.01 -0.33 -1.83 120.40 119.80 3i5j s VAL 80 Ca 0.19 -0.73 -0.00 0.00 0.00 0.00 0.00 61.98 61.44 3i5j s VAL 80 Cb -0.12 -2.19 -0.04 0.00 0.00 0.00 0.00 36.38 34.04 3i5j s VAL 80 CO 0.10 0.50 0.04 -0.69 0.00 0.00 0.00 175.10 175.05 3i5j s VAL 81 N 0.96 0.22 -0.09 2.92 1.01 -0.19 -0.36 120.40 124.88 3i5j s VAL 81 Ca -0.02 -1.92 -0.02 0.00 0.00 0.00 0.00 61.98 60.02 3i5j s VAL 81 Cb -0.15 -2.04 -0.03 0.00 0.00 0.00 0.00 36.38 34.16 3i5j s VAL 81 CO -0.02 -0.49 -0.00 -0.36 0.00 0.00 0.00 175.10 174.23 3i5j s PHE 82 N -3.97 3.14 -0.56 5.22 0.08 -1.26 0.11 117.98 120.75 3i5j s PHE 82 Ca 0.23 0.14 0.00 0.00 0.12 0.00 0.00 56.93 57.43 3i5j s PHE 82 Cb 0.07 -1.80 0.00 0.00 -0.57 0.00 0.00 43.02 40.72 3i5j s PHE 82 CO 0.02 0.41 0.14 0.39 -0.10 0.00 0.00 175.22 176.08