#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j3s s ASP 2 N 0.00 2.91 0.26 1.61 1.11 -1.26 -5.02 116.67 116.27 1j3s s ASP 2 Ca 0.00 -0.71 0.24 0.00 0.18 0.00 0.00 52.55 52.26 1j3s s ASP 2 Cb 0.00 -0.18 0.37 0.00 1.07 0.00 0.00 42.92 44.18 1j3s s ASP 2 CO 0.00 0.12 1.45 1.62 1.18 0.00 0.00 175.17 179.54 1j3s h VAL 3 N 3.99 0.00 0.10 -1.27 3.04 -1.96 -3.02 116.25 117.14 1j3s h VAL 3 Ca -0.48 -0.76 -0.26 0.00 -1.01 0.00 0.00 66.70 64.19 1j3s h VAL 3 Cb 1.17 1.54 0.03 0.00 -2.01 0.00 0.00 31.29 32.02 1j3s h VAL 3 CO 0.39 0.00 -1.07 -0.33 -1.01 0.00 0.00 177.57 175.56 1j3s h GLU 4 N 0.00 0.54 -0.15 4.17 5.08 -1.98 -1.73 114.58 120.52 1j3s h GLU 4 Ca 0.00 -0.72 -0.21 0.00 -1.00 0.00 0.00 59.36 57.43 1j3s h GLU 4 Cb 0.88 0.24 0.01 0.00 0.50 0.00 0.00 28.75 30.38 1j3s h GLU 4 CO 0.00 1.31 -0.73 -0.22 -1.00 0.00 0.00 179.01 178.37 1j3s h LYS 5 N 0.11 0.75 0.06 2.33 3.11 -2.00 -2.71 116.57 118.23 1j3s h LYS 5 Ca -0.16 -0.62 -0.00 0.00 -2.81 0.00 0.00 60.65 57.06 1j3s h LYS 5 Cb 1.77 0.13 0.00 0.00 -1.00 0.00 0.00 32.23 33.13 1j3s h LYS 5 CO 0.20 1.23 -0.03 0.78 -2.81 0.00 0.00 179.45 178.82 1j3s h GLY 6 N 0.47 -0.08 1.38 5.01 0.00 -1.62 -1.55 103.07 106.68 1j3s h GLY 6 Ca -0.05 0.03 0.08 0.00 0.00 0.00 0.00 47.33 47.38 1j3s h GLY 6 CO 0.15 -0.03 0.24 1.70 0.00 0.00 0.00 176.54 178.60 1j3s h LYS 7 N -0.43 0.00 0.08 4.80 3.11 -1.38 0.60 116.57 123.35 1j3s h LYS 7 Ca -0.01 0.00 -0.25 0.00 -2.81 0.00 0.00 60.65 57.58 1j3s h LYS 7 Cb 0.38 0.00 -0.00 0.00 -1.00 0.00 0.00 32.23 31.61 1j3s h LYS 7 CO 0.01 0.00 -1.13 -0.22 -2.81 0.00 0.00 179.45 175.30 1j3s h LYS 8 N 0.00 0.22 0.69 1.90 3.64 -1.13 -2.63 116.57 119.26 1j3s h LYS 8 Ca 0.12 -0.35 -0.03 0.00 -1.27 0.00 0.00 60.65 59.12 1j3s h LYS 8 Cb 0.60 0.12 0.01 0.00 -0.41 0.00 0.00 32.23 32.55 1j3s h LYS 8 CO -0.00 1.14 -0.33 0.82 -2.27 0.00 0.00 179.45 178.81 1j3s h ILE 9 N 0.08 0.30 -0.39 2.00 2.04 0.14 0.07 117.51 121.75 1j3s h ILE 9 Ca -0.10 -0.07 0.01 0.00 1.00 0.00 0.00 64.86 65.70 1j3s h ILE 9 Cb 1.85 0.32 -0.02 0.00 -0.74 0.00 0.00 36.82 38.23 1j3s h ILE 9 CO 0.18 0.01 0.25 0.15 0.00 0.00 0.00 178.15 178.74 1j3s h PHE 10 N -0.97 0.47 -0.06 1.37 3.04 -1.60 2.15 116.94 121.33 1j3s h PHE 10 Ca -0.09 0.01 0.02 0.00 3.98 0.00 0.00 57.97 61.89 1j3s h PHE 10 Cb 0.72 -0.15 -0.00 0.00 2.56 0.00 0.00 35.95 39.08 1j3s h PHE 10 CO -0.02 0.29 0.12 0.82 -2.02 0.00 0.00 178.31 177.50 1j3s h ILE 11 N 0.50 0.26 0.00 1.41 1.08 -1.32 0.18 117.51 119.63 1j3s h ILE 11 Ca 0.15 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.62 1j3s h ILE 11 Cb -0.03 0.89 0.00 0.00 -3.07 0.00 0.00 36.82 34.61 1j3s h ILE 11 CO -0.05 0.00 -0.00 0.80 -0.69 0.00 0.00 178.15 178.21 1j3s n MET 12 N -3.44 2.54 0.04 2.37 1.56 -0.00 -4.36 117.12 115.82 1j3s n MET 12 Ca -0.01 -1.46 0.00 0.00 -0.27 0.00 0.00 57.70 55.96 1j3s n MET 12 Cb 0.21 -0.98 0.00 0.00 2.15 0.00 0.00 33.22 34.61 1j3s n MET 12 CO 0.00 0.00 0.00 1.17 -0.73 0.00 0.00 175.97 176.41 1j3s n LYS 13 N -0.50 0.00 -0.24 2.12 3.00 0.71 -4.85 118.16 118.40 1j3s n LYS 13 Ca 0.01 0.00 0.09 0.00 -0.00 0.00 0.00 58.31 58.41 1j3s n LYS 13 Cb 0.31 -0.43 0.17 0.00 0.00 0.00 0.00 35.03 35.08 1j3s n LYS 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1j3s n SER 15 N -1.25 0.81 -0.13 0.00 2.88 0.54 -1.03 113.62 115.45 1j3s n SER 15 Ca 0.18 -1.46 -0.20 0.00 -1.33 0.00 0.00 58.87 56.06 1j3s n SER 15 Cb 0.70 -0.04 -0.12 0.00 -0.75 0.00 0.00 64.21 64.01 1j3s n SER 15 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1j3s n GLN 16 N -0.29 0.64 -0.02 -1.46 6.02 -1.26 -4.38 117.38 116.63 1j3s n GLN 16 Ca 0.17 0.17 -0.02 0.00 -0.01 0.00 0.00 57.00 57.31 1j3s n GLN 16 Cb 0.21 -1.51 -0.13 0.00 1.02 0.00 0.00 30.24 29.83 1j3s n GLN 16 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1j3s s HIS 18 N -2.87 3.70 -1.19 0.00 3.76 -0.19 0.67 115.29 119.16 1j3s s HIS 18 Ca -0.06 -3.15 -0.20 0.00 -0.15 0.00 0.00 55.06 51.50 1j3s s HIS 18 Cb 0.09 -3.00 0.05 0.00 1.11 0.00 0.00 32.58 30.82 1j3s s HIS 18 CO 0.84 -0.67 1.68 0.95 -0.85 0.00 0.00 174.74 176.69 1j3s s THR 19 N -1.25 3.99 -0.11 1.30 -4.23 -1.26 -4.36 115.64 109.71 1j3s s THR 19 Ca 0.25 -1.44 -0.03 0.00 -1.18 0.00 0.00 61.69 59.29 1j3s s THR 19 Cb -0.08 -5.06 -0.08 0.00 1.34 0.00 0.00 72.50 68.62 1j3s s THR 19 CO -0.13 -1.87 2.80 1.33 -0.54 0.00 0.00 174.62 176.22 1j3s n VAL 20 N 6.72 2.71 -1.76 2.29 0.24 -1.26 -3.52 118.33 123.76 1j3s n VAL 20 Ca 0.44 -1.44 -0.02 0.00 -2.04 0.00 0.00 64.34 61.28 1j3s n VAL 20 Cb 0.48 -1.70 -0.02 0.00 -1.47 0.00 0.00 33.84 31.12 1j3s n VAL 20 CO 0.00 0.00 0.00 -1.84 -2.14 0.00 0.00 176.83 172.85 1j3s n GLU 21 N 1.68 0.00 0.00 7.34 0.28 -1.26 -4.96 120.64 123.72 1j3s n GLU 21 Ca 0.29 -0.29 0.00 0.00 -0.16 0.00 0.00 57.16 57.00 1j3s n GLU 21 Cb 0.69 0.21 0.00 0.00 1.43 0.00 0.00 31.44 33.77 1j3s n GLU 21 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 177.13 178.14 1j3s n LYS 22 N 0.00 0.00 0.00 3.44 4.81 -1.23 -5.04 118.16 120.14 1j3s n LYS 22 Ca -0.08 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.36 1j3s n LYS 22 Cb 0.44 -0.34 0.00 0.00 0.02 0.00 0.00 35.03 35.15 1j3s n LYS 22 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1j3s n GLY 23 N 1.84 -0.48 3.00 3.14 0.00 -1.26 -4.91 105.19 106.52 1j3s n GLY 23 Ca 0.00 0.22 0.00 0.00 0.00 0.00 0.00 46.02 46.24 1j3s n GLY 23 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1j3s n GLY 24 N 0.00 0.38 3.85 -0.02 0.00 -1.26 -4.97 105.19 103.17 1j3s n GLY 24 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 1j3s n GLY 24 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1j3s s LYS 25 N -0.74 3.93 -0.15 1.61 2.47 -1.26 -4.88 119.74 120.72 1j3s s LYS 25 Ca 0.00 0.42 -0.02 0.00 -1.56 0.00 0.00 55.97 54.81 1j3s s LYS 25 Cb 0.00 -2.95 0.04 0.00 -1.46 0.00 0.00 37.83 33.46 1j3s s LYS 25 CO 0.00 0.50 -0.00 -3.38 0.16 0.00 0.00 175.35 172.63 1j3s s HIS 26 N -1.44 1.14 0.00 4.03 0.00 -1.26 -4.64 115.29 113.12 1j3s s HIS 26 Ca 0.36 -0.72 0.00 0.00 -3.00 0.00 0.00 55.06 51.71 1j3s s HIS 26 Cb -0.15 -1.05 0.00 0.00 -4.00 0.00 0.00 32.58 27.38 1j3s s HIS 26 CO 0.19 -0.53 0.12 1.63 -1.00 0.00 0.00 174.74 175.15 1j3s n LYS 27 N 5.02 0.00 -0.14 -0.38 5.02 -1.26 -4.79 118.16 121.64 1j3s n LYS 27 Ca -0.09 0.00 -0.27 0.00 -2.02 0.00 0.00 58.31 55.93 1j3s n LYS 27 Cb 0.48 -0.49 -0.10 0.00 -0.02 0.00 0.00 35.03 34.90 1j3s n LYS 27 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 1j3s n THR 28 N -0.24 1.52 -2.80 -0.18 -1.04 -1.26 -4.96 114.28 105.32 1j3s n THR 28 Ca 0.00 -0.43 -0.31 0.00 -2.04 0.00 0.00 64.05 61.27 1j3s n THR 28 Cb 0.00 -1.77 -0.04 0.00 -1.82 0.00 0.00 70.33 66.70 1j3s n THR 28 CO 0.00 0.00 0.00 -0.83 -0.64 0.00 0.00 175.07 173.60 1j3s s GLY 29 N -5.74 2.08 0.19 3.41 0.00 0.21 -5.01 107.32 102.46 1j3s s GLY 29 Ca -0.38 -0.02 -0.30 0.00 0.00 0.00 0.00 44.72 44.01 1j3s s GLY 29 CO 0.52 0.20 1.35 2.56 0.00 0.00 0.00 173.10 177.72 1j3s s PRO 30 N -3.68 4.35 -0.73 2.90 0.04 -1.26 -4.61 135.00 132.02 1j3s s PRO 30 Ca 0.54 2.10 -0.28 0.00 0.04 0.00 0.00 61.00 63.41 1j3s s PRO 30 Cb -0.10 -3.19 -0.14 0.00 0.04 0.00 0.00 34.50 31.10 1j3s s PRO 30 CO 0.27 -0.32 2.53 -1.71 0.04 0.00 0.00 177.00 177.81 1j3s n ASN 31 N 2.87 1.34 -3.81 6.66 4.05 -1.26 -4.79 115.26 120.32 1j3s n ASN 31 Ca 0.07 -0.25 -0.42 0.00 0.45 0.00 0.00 54.58 54.43 1j3s n ASN 31 Cb 0.42 -1.28 0.00 0.00 1.23 0.00 0.00 39.78 40.15 1j3s n ASN 31 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 177.26 174.39 1j3s n LEU 32 N 13.47 6.69 -0.13 1.20 4.32 -1.26 -4.53 117.00 136.75 1j3s n LEU 32 Ca 0.51 -4.17 -0.28 0.00 -0.02 0.00 0.00 56.01 52.04 1j3s n LEU 32 Cb 0.31 -1.65 -0.10 0.00 -1.62 0.00 0.00 43.42 40.36 1j3s n LEU 32 CO 0.81 1.06 -1.42 0.00 -1.22 0.00 0.00 177.39 176.62 1j3s n HIS 33 N 6.07 0.00 -1.68 -1.77 1.44 -1.26 -4.66 115.22 113.37 1j3s n HIS 33 Ca 0.51 0.00 0.04 0.00 -2.01 0.00 0.00 57.72 56.25 1j3s n HIS 33 Cb 0.39 -0.97 0.19 0.00 0.12 0.00 0.00 29.99 29.72 1j3s n HIS 33 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 1j3s n GLY 34 N 1.40 5.05 0.34 -1.39 0.00 -1.26 -4.72 105.19 104.61 1j3s n GLY 34 Ca -0.53 -1.39 0.22 0.00 0.00 0.00 0.00 46.02 44.33 1j3s n GLY 34 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1j3s h LEU 35 N 1.09 0.54-10.03 0.99 6.46 -1.82 -3.30 115.31 109.24 1j3s h LEU 35 Ca 0.02 0.18 -0.51 0.00 -0.12 0.00 0.00 57.88 57.45 1j3s h LEU 35 Cb 1.08 0.12 0.08 0.00 -0.73 0.00 0.00 40.66 41.20 1j3s h LEU 35 CO 0.06 -0.08 0.48 -0.36 -0.62 0.00 0.00 178.44 177.92 1j3s s PHE 36 N -5.69 2.74 -1.29 1.25 0.40 -1.26 -2.42 117.98 111.71 1j3s s PHE 36 Ca -0.10 1.52 0.00 0.00 -0.60 0.00 0.00 56.93 57.75 1j3s s PHE 36 Cb 0.29 -3.40 0.00 0.00 0.51 0.00 0.00 43.02 40.42 1j3s s PHE 36 CO 0.79 -1.69 0.00 0.41 0.70 0.00 0.00 175.22 175.43 1j3s n GLY 37 N 0.41 1.16 2.94 4.36 0.00 -1.25 -4.89 105.19 107.92 1j3s n GLY 37 Ca 0.09 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.97 1j3s n GLY 37 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1j3s s ARG 38 N -2.92 0.19 0.66 1.61 3.52 -1.01 -5.08 118.95 115.92 1j3s s ARG 38 Ca 0.00 0.59 -0.11 0.00 -0.13 0.00 0.00 55.73 56.08 1j3s s ARG 38 Cb 0.00 -0.39 0.17 0.00 -1.56 0.00 0.00 34.95 33.17 1j3s s ARG 38 CO 0.00 -0.43 0.38 1.63 -0.81 0.00 0.00 175.30 176.08 1j3s n LYS 39 N 5.35 -3.18 0.00 5.12 5.02 -1.26 -4.40 118.16 124.81 1j3s n LYS 39 Ca -0.06 -0.65 0.00 0.00 -2.02 0.00 0.00 58.31 55.59 1j3s n LYS 39 Cb 0.50 -0.86 0.00 0.00 -0.02 0.00 0.00 35.03 34.65 1j3s n LYS 39 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 1j3s n THR 40 N -4.25 0.00 -2.65 -0.18 -1.04 -1.26 -4.84 114.28 100.06 1j3s n THR 40 Ca 0.06 0.00 -0.03 0.00 -2.04 0.00 0.00 64.05 62.04 1j3s n THR 40 Cb 0.27 -1.95 -0.03 0.00 -1.82 0.00 0.00 70.33 66.80 1j3s n THR 40 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1j3s n GLY 41 N 4.88 -3.83 0.00 3.41 0.00 -1.26 -4.95 105.19 103.45 1j3s n GLY 41 Ca 0.00 1.07 0.00 0.00 0.00 0.00 0.00 46.02 47.09 1j3s n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1j3s n GLN 42 N 1.96 0.00 -3.57 1.61 10.64 -1.26 -5.10 117.38 121.66 1j3s n GLN 42 Ca -0.25 0.00 -0.37 0.00 -1.83 0.00 0.00 57.00 54.55 1j3s n GLN 42 Cb 0.38 -0.14 -0.06 0.00 -0.86 0.00 0.00 30.24 29.56 1j3s n GLN 42 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1j3s s ALA 43 N -1.00 3.68 0.18 2.61 0.00 -1.26 -5.06 121.76 120.90 1j3s s ALA 43 Ca 0.00 -0.37 -0.30 0.00 0.00 0.00 0.00 51.96 51.29 1j3s s ALA 43 Cb 0.00 -2.33 -0.07 0.00 0.00 0.00 0.00 23.12 20.71 1j3s s ALA 43 CO 0.00 0.34 0.99 -1.25 0.00 0.00 0.00 175.76 175.84 1j3s s PRO 44 N -0.42 4.73 0.00 0.00 0.04 -1.26 -3.28 135.00 134.81 1j3s s PRO 44 Ca 0.20 1.53 0.00 0.00 0.04 0.00 0.00 61.00 62.77 1j3s s PRO 44 Cb -0.14 -3.32 0.00 0.00 0.04 0.00 0.00 34.50 31.08 1j3s s PRO 44 CO 0.08 0.29 0.00 0.41 0.04 0.00 0.00 177.00 177.83 1j3s n GLY 45 N 1.90 3.01 3.45 0.56 0.00 -1.26 -4.97 105.19 107.87 1j3s n GLY 45 Ca 0.01 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 1j3s n GLY 45 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1j3s s TYR 46 N -1.69 3.22 -1.25 1.61 6.14 -1.21 -4.98 117.35 119.19 1j3s s TYR 46 Ca 0.00 -0.63 -0.20 0.00 0.64 0.00 0.00 57.07 56.88 1j3s s TYR 46 Cb 0.00 -2.82 0.01 0.00 0.42 0.00 0.00 41.96 39.57 1j3s s TYR 46 CO 0.00 -0.68 1.81 -1.54 0.64 0.00 0.00 175.55 175.78 1j3s s SER 47 N 1.97 6.16 0.86 4.32 1.04 -1.26 -4.68 113.70 122.11 1j3s s SER 47 Ca 0.06 -2.15 -0.09 0.00 0.48 0.00 0.00 55.95 54.25 1j3s s SER 47 Cb -0.20 -2.58 0.14 0.00 0.10 0.00 0.00 66.02 63.48 1j3s s SER 47 CO 0.10 -1.89 0.32 -1.22 0.98 0.00 0.00 173.24 171.53 1j3s n TYR 48 N 10.65 -2.19 -1.55 5.02 4.02 -1.26 -4.43 117.16 127.42 1j3s n TYR 48 Ca 0.47 0.07 -0.14 0.00 -0.01 0.00 0.00 57.90 58.30 1j3s n TYR 48 Cb 0.46 -1.24 -0.09 0.00 -0.02 0.00 0.00 39.34 38.46 1j3s n TYR 48 CO 0.00 0.00 0.00 2.41 -1.01 0.00 0.00 176.86 178.26 1j3s n THR 49 N -4.03 0.00 -0.28 -0.72 -1.04 -1.26 -4.70 114.28 102.25 1j3s n THR 49 Ca 0.05 -0.44 0.13 0.00 -2.04 0.00 0.00 64.05 61.75 1j3s n THR 49 Cb 0.23 -1.82 0.39 0.00 -1.82 0.00 0.00 70.33 67.31 1j3s n THR 49 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1j3s h ALA 50 N 12.41 1.87 -0.40 2.41 0.00 -1.93 -0.53 119.26 133.09 1j3s h ALA 50 Ca 0.00 0.03 0.02 0.00 0.00 0.00 0.00 54.91 54.96 1j3s h ALA 50 Cb 1.01 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.67 1j3s h ALA 50 CO 1.05 -0.15 0.24 0.00 0.00 0.00 0.00 179.25 180.39 1j3s h ALA 51 N 1.61 0.51 0.36 0.00 0.00 -1.86 -1.11 119.26 118.76 1j3s h ALA 51 Ca 0.48 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.36 1j3s h ALA 51 Cb 0.84 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.52 1j3s h ALA 51 CO -0.23 -0.09 -0.17 -0.97 0.00 0.00 0.00 179.25 177.78 1j3s h ASN 52 N 0.49 -0.41 -0.99 0.00 -0.73 -1.48 0.15 115.58 112.61 1j3s h ASN 52 Ca 0.16 -0.10 0.21 0.00 1.87 0.00 0.00 56.30 58.43 1j3s h ASN 52 Cb -0.00 0.11 -0.10 0.00 0.27 0.00 0.00 38.32 38.60 1j3s h ASN 52 CO -0.07 -0.13 0.62 0.50 -0.37 0.00 0.00 177.43 177.98 1j3s h LYS 53 N -0.71 0.59 0.00 6.67 3.64 -1.25 0.32 116.57 125.83 1j3s h LYS 53 Ca -0.05 -0.04 -0.09 0.00 -1.27 0.00 0.00 60.65 59.20 1j3s h LYS 53 Cb 0.49 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 32.17 1j3s h LYS 53 CO 0.08 0.39 -0.53 -0.91 -2.27 0.00 0.00 179.45 176.22 1j3s h ASN 54 N 0.61 0.00 0.28 4.20 2.35 -1.01 -3.12 115.58 118.89 1j3s h ASN 54 Ca 0.56 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.31 1j3s h ASN 54 Cb 1.09 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.46 1j3s h ASN 54 CO -0.33 0.41 0.00 1.17 -1.65 0.00 0.00 177.43 177.03 1j3s n LYS 55 N -3.15 0.02 -2.99 0.81 0.00 0.11 -4.87 118.16 108.09 1j3s n LYS 55 Ca 0.01 0.38 -0.08 0.00 0.00 0.00 0.00 58.31 58.62 1j3s n LYS 55 Cb 0.71 -1.54 0.04 0.00 0.00 0.00 0.00 35.03 34.24 1j3s n LYS 55 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1j3s n GLY 56 N -0.70 -1.02 2.95 3.14 0.00 -1.12 -5.01 105.19 103.43 1j3s n GLY 56 Ca 0.02 0.45 -0.27 0.00 0.00 0.00 0.00 46.02 46.22 1j3s n GLY 56 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1j3s s ILE 57 N -3.21 1.19 -0.70 -0.61 -1.16 -1.26 -5.07 121.20 110.38 1j3s s ILE 57 Ca 0.25 -0.40 -0.24 0.00 -0.51 0.00 0.00 60.65 59.74 1j3s s ILE 57 Cb -0.03 -1.16 0.05 0.00 0.61 0.00 0.00 42.46 41.93 1j3s s ILE 57 CO 0.66 0.39 1.10 -0.51 -2.81 0.00 0.00 174.94 173.77 1j3s s ILE 58 N 1.51 4.07 -0.45 2.00 1.10 -1.26 -4.52 121.20 123.65 1j3s s ILE 58 Ca 0.02 -0.05 -0.39 0.00 -0.51 0.00 0.00 60.65 59.72 1j3s s ILE 58 Cb -0.13 -4.79 -0.17 0.00 0.15 0.00 0.00 42.46 37.52 1j3s s ILE 58 CO -0.07 -1.63 1.90 0.79 -2.11 0.00 0.00 174.94 173.81 1j3s n TRP 59 N 8.41 1.05 -3.82 3.50 5.03 -1.26 -4.88 117.44 125.47 1j3s n TRP 59 Ca -0.00 0.69 0.00 0.00 3.03 0.00 0.00 57.50 61.22 1j3s n TRP 59 Cb 0.47 -2.04 0.00 0.00 -1.03 0.00 0.00 31.31 28.71 1j3s n TRP 59 CO 0.00 0.00 0.00 0.41 -0.03 0.00 0.00 177.69 178.07 1j3s n GLY 60 N 6.62 4.57 0.18 6.99 0.00 -1.26 -3.92 105.19 118.36 1j3s n GLY 60 Ca 0.49 -1.90 -0.09 0.00 0.00 0.00 0.00 46.02 44.51 1j3s n GLY 60 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1j3s h GLU 61 N 0.00 -0.34 -0.39 1.61 4.81 -1.99 -2.49 114.58 115.80 1j3s h GLU 61 Ca 0.00 0.02 -0.10 0.00 -0.13 0.00 0.00 59.36 59.15 1j3s h GLU 61 Cb 0.00 0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.45 1j3s h GLU 61 CO 0.00 -0.05 -0.16 0.22 -0.73 0.00 0.00 179.01 178.29 1j3s h ASP 62 N -1.00 0.81 -0.87 1.04 3.58 -1.98 -1.83 116.42 116.18 1j3s h ASP 62 Ca -0.04 -0.40 0.04 0.00 0.42 0.00 0.00 57.03 57.06 1j3s h ASP 62 Cb 0.45 -0.22 -0.05 0.00 1.72 0.00 0.00 39.33 41.22 1j3s h ASP 62 CO 0.06 1.03 0.57 0.71 -2.88 0.00 0.00 179.24 178.73 1j3s h THR 63 N 0.59 1.13 -0.09 2.25 1.35 -1.91 -0.58 112.91 115.65 1j3s h THR 63 Ca 0.09 -0.37 -0.15 0.00 -0.55 0.00 0.00 66.41 65.44 1j3s h THR 63 Cb 0.71 -0.03 -0.01 0.00 -1.73 0.00 0.00 68.15 67.09 1j3s h THR 63 CO 0.05 0.20 -0.58 0.25 -0.25 0.00 0.00 175.52 175.19 1j3s h LEU 64 N 1.07 0.33 -1.18 3.87 6.46 -1.27 -2.90 115.31 121.68 1j3s h LEU 64 Ca 0.35 -0.18 0.14 0.00 -0.12 0.00 0.00 57.88 58.07 1j3s h LEU 64 Cb 0.05 -0.09 -0.08 0.00 -0.73 0.00 0.00 40.66 39.81 1j3s h LEU 64 CO -0.11 0.84 0.60 -0.03 -0.62 0.00 0.00 178.44 179.11 1j3s h MET 65 N 0.22 0.77 0.22 1.25 4.05 -0.23 -1.17 114.93 120.04 1j3s h MET 65 Ca -0.00 -0.05 -0.01 0.00 -0.28 0.00 0.00 59.70 59.36 1j3s h MET 65 Cb 1.08 -0.17 0.00 0.00 -0.80 0.00 0.00 31.60 31.71 1j3s h MET 65 CO 0.09 0.51 -0.10 1.49 0.23 0.00 0.00 176.91 179.13 1j3s h GLU 66 N 0.79 -0.28 -1.07 0.39 4.57 -1.31 -1.83 114.58 115.83 1j3s h GLU 66 Ca 0.47 0.02 0.30 0.00 -1.18 0.00 0.00 59.36 58.97 1j3s h GLU 66 Cb 0.66 0.06 -0.05 0.00 -0.16 0.00 0.00 28.75 29.26 1j3s h GLU 66 CO -0.24 0.02 0.76 -0.92 -1.18 0.00 0.00 179.01 177.45 1j3s h TYR 67 N -0.99 0.13 0.19 0.92 3.20 -1.33 0.23 116.97 119.32 1j3s h TYR 67 Ca -0.03 0.00 -0.32 0.00 3.14 0.00 0.00 58.73 61.52 1j3s h TYR 67 Cb 0.43 -0.04 0.02 0.00 1.54 0.00 0.00 36.73 38.68 1j3s h TYR 67 CO 0.05 0.01 -1.50 -0.07 -1.64 0.00 0.00 178.16 175.02 1j3s h LEU 68 N 0.08 0.64 -2.63 2.82 4.07 -1.24 0.14 115.31 119.19 1j3s h LEU 68 Ca 0.53 -0.75 0.01 0.00 0.08 0.00 0.00 57.88 57.74 1j3s h LEU 68 Cb 1.95 -0.21 -0.00 0.00 1.08 0.00 0.00 40.66 43.48 1j3s h LEU 68 CO -0.06 1.61 0.05 -0.08 -1.08 0.00 0.00 178.44 178.88 1j3s h GLU 69 N 0.11 0.00 -0.02 1.13 4.81 0.29 -3.30 114.58 117.60 1j3s h GLU 69 Ca -0.25 0.00 0.26 0.00 -0.13 0.00 0.00 59.36 59.25 1j3s h GLU 69 Cb 2.09 0.00 -0.18 0.00 0.63 0.00 0.00 28.75 31.29 1j3s h GLU 69 CO 0.22 0.00 0.09 0.54 -0.73 0.00 0.00 179.01 179.13 1j3s s ASN 70 N -5.55 -0.03 0.18 1.04 2.20 -0.54 -4.41 114.94 107.83 1j3s s ASN 70 Ca -0.05 0.00 0.01 0.00 -0.94 0.00 0.00 52.86 51.89 1j3s s ASN 70 Cb 0.14 0.92 0.07 0.00 -2.00 0.00 0.00 41.25 40.38 1j3s s ASN 70 CO 0.47 -0.01 1.43 1.55 -2.94 0.00 0.00 177.10 177.61 1j3s h PRO 71 N 6.82 0.29 0.00 3.55 0.13 -0.92 -1.73 132.00 140.14 1j3s h PRO 71 Ca -0.11 -0.26 0.00 0.00 -0.87 0.00 0.00 66.00 64.76 1j3s h PRO 71 Cb 1.18 0.06 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1j3s h PRO 71 CO -0.17 0.92 0.00 1.17 -0.23 0.00 0.00 178.00 179.70 1j3s n LYS 72 N -3.77 0.20 -0.07 0.86 0.00 -1.26 -1.79 118.16 112.32 1j3s n LYS 72 Ca -0.04 0.27 -0.22 0.00 0.00 0.00 0.00 58.31 58.32 1j3s n LYS 72 Cb 0.73 -1.78 -0.12 0.00 0.00 0.00 0.00 35.03 33.86 1j3s n LYS 72 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 1j3s n LYS 73 N -2.14 0.65 0.04 1.64 3.00 -1.08 -4.30 118.16 115.98 1j3s n LYS 73 Ca 0.04 0.36 -0.02 0.00 -0.00 0.00 0.00 58.31 58.70 1j3s n LYS 73 Cb 0.34 -1.67 -0.01 0.00 0.00 0.00 0.00 35.03 33.69 1j3s n LYS 73 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.40 176.48 1j3s h TYR 74 N -0.48 -0.12 -3.39 5.64 3.20 -1.34 -3.41 116.97 117.06 1j3s h TYR 74 Ca -0.46 -0.00 -0.69 0.00 3.14 0.00 0.00 58.73 60.72 1j3s h TYR 74 Cb 1.69 0.04 -0.19 0.00 1.54 0.00 0.00 36.73 39.81 1j3s h TYR 74 CO 0.06 -0.07 -0.09 0.42 -1.64 0.00 0.00 178.16 176.83 1j3s s ILE 75 N -2.14 5.00 -1.28 1.81 -1.09 -0.74 -4.96 121.20 117.80 1j3s s ILE 75 Ca -0.02 -0.47 -0.19 0.00 -2.23 0.00 0.00 60.65 57.75 1j3s s ILE 75 Cb 0.00 -4.17 0.02 0.00 -1.58 0.00 0.00 42.46 36.73 1j3s s ILE 75 CO 0.06 -0.62 1.85 -0.81 -1.23 0.00 0.00 174.94 174.19 1j3s n PRO 76 N 5.84 2.76 0.00 2.79 -0.04 -1.26 -3.21 135.00 141.88 1j3s n PRO 76 Ca -0.07 -2.96 0.00 0.00 -0.04 0.00 0.00 63.50 60.43 1j3s n PRO 76 Cb 0.46 -3.49 0.00 0.00 -0.04 0.00 0.00 33.50 30.43 1j3s n PRO 76 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1j3s n GLY 77 N 5.25 0.12 3.22 0.55 0.00 -1.26 -4.78 105.19 108.28 1j3s n GLY 77 Ca 0.49 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 46.14 1j3s n GLY 77 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1j3s n THR 78 N 0.00 0.41 -0.08 2.61 5.66 -1.20 -4.87 114.28 116.81 1j3s n THR 78 Ca 0.00 -0.45 0.05 0.00 -3.05 0.00 0.00 64.05 60.60 1j3s n THR 78 Cb 0.00 -0.22 0.13 0.00 -1.55 0.00 0.00 70.33 68.69 1j3s n THR 78 CO 0.00 0.00 0.00 0.29 -3.05 0.00 0.00 175.07 172.31 1j3s n LYS 79 N 1.09 2.52 -3.40 1.09 5.02 -1.26 -4.93 118.16 118.29 1j3s n LYS 79 Ca 0.05 -1.90 -0.40 0.00 -2.02 0.00 0.00 58.31 54.04 1j3s n LYS 79 Cb 0.52 -1.25 -0.09 0.00 -0.02 0.00 0.00 35.03 34.18 1j3s n LYS 79 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1j3s s MET 80 N -0.98 3.83 -1.39 1.97 0.23 -1.26 -4.98 119.30 116.72 1j3s s MET 80 Ca 0.21 -0.16 -0.12 0.00 -1.03 0.00 0.00 55.69 54.59 1j3s s MET 80 Cb 0.11 -3.72 0.09 0.00 -1.53 0.00 0.00 34.83 29.79 1j3s s MET 80 CO 0.15 -0.38 2.09 -0.89 -2.03 0.00 0.00 175.02 173.96 1j3s n ILE 81 N 5.18 3.85 -3.88 3.16 2.08 -1.26 -4.79 119.36 123.69 1j3s n ILE 81 Ca -0.09 -3.60 -0.31 0.00 0.56 0.00 0.00 62.75 59.32 1j3s n ILE 81 Cb 0.50 -2.50 -0.04 0.00 -0.75 0.00 0.00 39.64 36.85 1j3s n ILE 81 CO 0.00 0.00 0.00 0.12 0.56 0.00 0.00 176.55 177.23 1j3s s PHE 82 N 1.97 3.51 0.00 1.39 5.36 -1.26 -5.07 117.98 123.88 1j3s s PHE 82 Ca 0.44 0.28 0.00 0.00 -0.96 0.00 0.00 56.93 56.69 1j3s s PHE 82 Cb 0.12 -1.79 0.00 0.00 -0.34 0.00 0.00 43.02 41.02 1j3s s PHE 82 CO -0.05 0.56 0.00 1.33 -1.46 0.00 0.00 175.22 175.60 1j3s n VAL 83 N 0.18 0.00 0.00 3.12 0.24 -1.26 -4.54 118.33 116.07 1j3s n VAL 83 Ca -0.05 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.25 1j3s n VAL 83 Cb 0.51 -0.41 0.00 0.00 -1.47 0.00 0.00 33.84 32.48 1j3s n VAL 83 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1j3s n GLY 84 N 2.92 3.21 3.72 7.63 0.00 -1.24 -3.59 105.19 117.84 1j3s n GLY 84 Ca 0.00 -0.16 -0.32 0.00 0.00 0.00 0.00 46.02 45.53 1j3s n GLY 84 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1j3s s ILE 85 N 0.00 2.59 -0.84 -0.61 1.09 -1.26 -4.94 121.20 117.23 1j3s s ILE 85 Ca 0.00 0.24 0.18 0.00 -1.10 0.00 0.00 60.65 59.97 1j3s s ILE 85 Cb 0.00 -2.62 -0.20 0.00 -1.06 0.00 0.00 42.46 38.58 1j3s s ILE 85 CO 0.00 -0.21 0.77 0.29 -0.10 0.00 0.00 174.94 175.69 1j3s n LYS 86 N -3.30 0.93 -3.21 2.79 4.76 -1.26 -4.90 118.16 113.97 1j3s n LYS 86 Ca 0.12 -0.01 -0.40 0.00 -2.87 0.00 0.00 58.31 55.15 1j3s n LYS 86 Cb 0.52 -1.37 -0.07 0.00 -1.84 0.00 0.00 35.03 32.27 1j3s n LYS 86 CO 0.00 0.00 0.00 0.21 -1.37 0.00 0.00 177.40 176.24 1j3s s LYS 87 N -2.75 4.16 0.42 1.97 2.47 -1.26 -4.93 119.74 119.82 1j3s s LYS 87 Ca 0.06 0.44 0.08 0.00 -1.56 0.00 0.00 55.97 54.99 1j3s s LYS 87 Cb 0.14 -3.59 0.90 0.00 -1.46 0.00 0.00 37.83 33.82 1j3s s LYS 87 CO 0.75 -0.22 2.06 -0.22 0.16 0.00 0.00 175.35 177.88 1j3s h LYS 88 N 7.60 0.49 0.00 4.03 3.64 -2.01 -0.23 116.57 130.10 1j3s h LYS 88 Ca -0.32 -0.03 -0.05 0.00 -1.27 0.00 0.00 60.65 58.99 1j3s h LYS 88 Cb 1.15 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.85 1j3s h LYS 88 CO 0.74 0.33 -0.22 1.49 -2.27 0.00 0.00 179.45 179.52 1j3s h GLU 89 N 0.51 0.00 -0.12 1.90 4.81 -1.99 -1.82 114.58 117.87 1j3s h GLU 89 Ca 0.15 0.00 -0.16 0.00 -0.13 0.00 0.00 59.36 59.22 1j3s h GLU 89 Cb -0.01 0.00 0.01 0.00 0.63 0.00 0.00 28.75 29.37 1j3s h GLU 89 CO -0.03 0.22 -0.56 1.49 -0.73 0.00 0.00 179.01 179.40 1j3s h GLU 90 N 0.00 0.59 0.43 1.92 4.57 -1.44 -2.55 114.58 118.11 1j3s h GLU 90 Ca -0.00 -0.47 -0.02 0.00 -1.18 0.00 0.00 59.36 57.68 1j3s h GLU 90 Cb 0.45 0.10 0.00 0.00 -0.16 0.00 0.00 28.75 29.14 1j3s h GLU 90 CO 0.03 1.10 -0.21 0.00 -1.18 0.00 0.00 179.01 178.75 1j3s h ARG 91 N 0.23 -0.56 -1.00 1.92 -0.00 -1.26 -2.70 114.38 111.00 1j3s h ARG 91 Ca -0.04 0.04 0.24 0.00 -0.50 0.00 0.00 59.98 59.72 1j3s h ARG 91 Cb 1.20 0.13 -0.09 0.00 0.00 0.00 0.00 29.97 31.21 1j3s h ARG 91 CO 0.12 -0.25 0.64 0.00 0.00 0.00 0.00 179.97 180.47 1j3s h ALA 92 N -0.61 2.14 -0.62 0.04 0.00 -1.45 0.13 119.26 118.89 1j3s h ALA 92 Ca -0.06 0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 1j3s h ALA 92 Cb 0.57 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.33 1j3s h ALA 92 CO 0.10 -0.51 0.25 0.22 0.00 0.00 0.00 179.25 179.30 1j3s h ASP 93 N 0.45 0.85 -0.60 0.00 1.82 -1.30 -1.73 116.42 115.92 1j3s h ASP 93 Ca 0.56 -0.17 0.06 0.00 -0.39 0.00 0.00 57.03 57.09 1j3s h ASP 93 Cb 1.33 -0.22 -0.06 0.00 0.68 0.00 0.00 39.33 41.06 1j3s h ASP 93 CO -0.28 0.79 0.30 -0.07 -1.61 0.00 0.00 179.24 178.38 1j3s h LEU 94 N 0.86 0.42 -0.47 2.28 3.38 -0.42 -1.89 115.31 119.48 1j3s h LEU 94 Ca 0.21 0.04 -0.07 0.00 0.09 0.00 0.00 57.88 58.15 1j3s h LEU 94 Cb 0.21 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 40.90 1j3s h LEU 94 CO -0.02 0.27 0.03 0.40 0.09 0.00 0.00 178.44 179.22 1j3s h ILE 95 N 0.57 1.26 -1.01 1.22 1.08 -1.32 -2.77 117.51 116.54 1j3s h ILE 95 Ca 0.28 -1.01 0.27 0.00 -0.39 0.00 0.00 64.86 64.01 1j3s h ILE 95 Cb 0.22 0.98 -0.13 0.00 -3.07 0.00 0.00 36.82 34.82 1j3s h ILE 95 CO -0.20 0.35 0.60 0.00 -0.69 0.00 0.00 178.15 178.21 1j3s h ALA 96 N 0.93 1.88 -0.05 1.87 0.00 -0.49 0.50 119.26 123.91 1j3s h ALA 96 Ca 0.14 0.14 -0.09 0.00 0.00 0.00 0.00 54.91 55.10 1j3s h ALA 96 Cb 0.46 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.31 1j3s h ALA 96 CO 0.02 -0.39 -0.31 -0.92 0.00 0.00 0.00 179.25 177.65 1j3s h TYR 97 N 0.49 0.40 0.00 0.00 3.20 -1.25 -2.90 116.97 116.92 1j3s h TYR 97 Ca 0.67 -0.18 0.00 0.00 3.14 0.00 0.00 58.73 62.35 1j3s h TYR 97 Cb 1.39 -0.06 0.00 0.00 1.54 0.00 0.00 36.73 39.60 1j3s h TYR 97 CO -0.01 0.93 0.00 1.28 -1.64 0.00 0.00 178.16 178.72 1j3s n LEU 98 N -4.45 0.00 -0.07 2.82 7.99 0.04 -1.62 117.00 121.71 1j3s n LEU 98 Ca -0.09 0.22 -0.22 0.00 -0.01 0.00 0.00 56.01 55.91 1j3s n LEU 98 Cb 0.50 -0.22 -0.12 0.00 -0.11 0.00 0.00 43.42 43.47 1j3s n LEU 98 CO 0.41 -0.09 -0.70 1.17 -1.51 0.00 0.00 177.39 176.67 1j3s n LYS 99 N -1.22 0.63 0.09 3.23 0.00 0.15 -2.96 118.16 118.08 1j3s n LYS 99 Ca 0.09 0.45 -0.13 0.00 0.00 0.00 0.00 58.31 58.72 1j3s n LYS 99 Cb 0.12 -1.71 -0.12 0.00 0.00 0.00 0.00 35.03 33.32 1j3s n LYS 99 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.40 177.18 1j3s h LYS 100 N -0.64 0.21 0.22 1.64 3.11 -1.43 0.29 116.57 119.96 1j3s h LYS 100 Ca -0.40 -0.33 -0.01 0.00 -2.81 0.00 0.00 60.65 57.09 1j3s h LYS 100 Cb 1.57 0.12 0.00 0.00 -1.00 0.00 0.00 32.23 32.92 1j3s h LYS 100 CO -0.13 1.14 -0.10 0.00 -2.81 0.00 0.00 179.45 177.55 1j3s h ALA 101 N 0.72 -0.29 0.00 5.00 0.00 -1.50 -3.18 119.26 120.01 1j3s h ALA 101 Ca -0.09 -0.20 -0.31 0.00 0.00 0.00 0.00 54.91 54.31 1j3s h ALA 101 Cb 1.86 0.11 -0.06 0.00 0.00 0.00 0.00 17.79 19.71 1j3s h ALA 101 CO 0.18 -0.44 -2.17 0.25 0.00 0.00 0.00 179.25 177.07 1j3s n THR 102 N -5.03 1.17 0.57 0.00 -2.24 -1.21 -4.41 114.28 103.13 1j3s n THR 102 Ca -0.09 -0.51 0.02 0.00 -2.27 0.00 0.00 64.05 61.21 1j3s n THR 102 Cb 0.26 -1.09 0.10 0.00 -2.10 0.00 0.00 70.33 67.50 1j3s n THR 102 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 1j3s n ASN 103 N -3.00 2.14 0.00 3.42 5.15 0.84 -4.99 115.26 118.82 1j3s n ASN 103 Ca -0.35 -2.22 0.00 0.00 -0.60 0.00 0.00 54.58 51.41 1j3s n ASN 103 Cb 0.92 -0.52 0.00 0.00 -0.53 0.00 0.00 39.78 39.65 1j3s n ASN 103 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87