#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j3s n ASP 2 N 0.00 -0.61 -0.09 1.61 -0.08 -1.26 -5.07 116.55 111.06 1j3s n ASP 2 Ca 0.00 -1.70 -0.13 0.00 -1.51 0.00 0.00 54.79 51.45 1j3s n ASP 2 Cb 0.00 1.10 -0.15 0.00 2.34 0.00 0.00 41.12 44.41 1j3s n ASP 2 CO 0.00 0.00 0.00 0.55 0.12 0.00 0.00 177.20 177.87 1j3s n VAL 3 N -0.22 1.48 -0.18 5.18 3.14 -1.26 -3.64 118.33 122.83 1j3s n VAL 3 Ca -0.01 -0.76 -0.10 0.00 -2.96 0.00 0.00 64.34 60.51 1j3s n VAL 3 Cb 0.23 -0.88 0.01 0.00 -1.06 0.00 0.00 33.84 32.14 1j3s n VAL 3 CO 0.00 0.00 0.00 -0.33 -6.46 0.00 0.00 176.83 170.04 1j3s h GLU 4 N 0.01 1.02 0.40 1.45 4.39 -1.99 -1.87 114.58 117.97 1j3s h GLU 4 Ca -0.51 -0.37 -0.02 0.00 0.34 0.00 0.00 59.36 58.80 1j3s h GLU 4 Cb 2.11 -0.07 0.00 0.00 -0.10 0.00 0.00 28.75 30.70 1j3s h GLU 4 CO 0.01 1.06 -0.19 0.87 -1.16 0.00 0.00 179.01 179.60 1j3s h LYS 5 N 0.89 -0.52 -1.02 2.33 1.57 -1.99 -3.14 116.57 114.69 1j3s h LYS 5 Ca 0.14 0.04 0.26 0.00 -1.87 0.00 0.00 60.65 59.22 1j3s h LYS 5 Cb 0.67 0.12 -0.08 0.00 0.08 0.00 0.00 32.23 33.02 1j3s h LYS 5 CO 0.05 -0.26 0.68 0.78 -0.57 0.00 0.00 179.45 180.12 1j3s h GLY 6 N -1.08 0.89 0.79 3.86 0.00 -1.62 0.15 103.07 106.05 1j3s h GLY 6 Ca -0.05 -0.16 0.04 0.00 0.00 0.00 0.00 47.33 47.15 1j3s h GLY 6 CO 0.09 -0.08 0.31 1.70 0.00 0.00 0.00 176.54 178.56 1j3s h LYS 7 N 0.32 0.58 0.00 4.80 3.64 -1.29 -1.52 116.57 123.09 1j3s h LYS 7 Ca 0.55 -0.03 -0.12 0.00 -1.27 0.00 0.00 60.65 59.78 1j3s h LYS 7 Cb 1.55 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 33.22 1j3s h LYS 7 CO -0.21 0.38 -0.55 0.87 -2.27 0.00 0.00 179.45 177.67 1j3s h LYS 8 N 0.60 0.00 0.38 1.90 1.57 -0.72 -1.58 116.57 118.72 1j3s h LYS 8 Ca 0.23 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.99 1j3s h LYS 8 Cb 0.09 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.40 1j3s h LYS 8 CO -0.13 0.55 -0.18 0.82 -0.57 0.00 0.00 179.45 179.94 1j3s h ILE 9 N 0.00 0.63 -0.05 1.86 2.04 -0.26 0.12 117.51 121.85 1j3s h ILE 9 Ca -0.01 -0.02 -0.08 0.00 1.00 0.00 0.00 64.86 65.75 1j3s h ILE 9 Cb 1.16 0.64 0.00 0.00 -0.74 0.00 0.00 36.82 37.88 1j3s h ILE 9 CO 0.07 0.00 -0.28 0.15 0.00 0.00 0.00 178.15 178.10 1j3s h PHE 10 N -0.53 0.37 0.00 1.37 3.04 -1.48 0.70 116.94 120.41 1j3s h PHE 10 Ca -0.05 -0.17 0.00 0.00 3.98 0.00 0.00 57.97 61.73 1j3s h PHE 10 Cb 0.40 -0.06 0.00 0.00 2.56 0.00 0.00 35.95 38.86 1j3s h PHE 10 CO -0.05 0.91 0.15 0.82 -2.02 0.00 0.00 178.31 178.12 1j3s h ILE 11 N -0.27 0.00 0.00 1.41 1.08 -1.27 -0.16 117.51 118.30 1j3s h ILE 11 Ca -0.02 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.45 1j3s h ILE 11 Cb 0.95 0.53 0.00 0.00 -3.07 0.00 0.00 36.82 35.23 1j3s h ILE 11 CO 0.06 0.00 0.00 0.80 -0.69 0.00 0.00 178.15 178.32 1j3s n MET 12 N -2.43 4.17 -0.03 2.37 1.56 0.02 -4.36 117.12 118.43 1j3s n MET 12 Ca -0.02 -0.16 -0.03 0.00 -0.27 0.00 0.00 57.70 57.22 1j3s n MET 12 Cb 0.18 -0.65 -0.01 0.00 2.15 0.00 0.00 33.22 34.89 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 -0.64 0.20 -0.82 2.12 3.00 0.24 -4.72 118.16 117.53 1j3s n LYS 13 Ca 0.00 0.08 -0.05 0.00 -0.00 0.00 0.00 58.31 58.34 1j3s n LYS 13 Cb 0.00 -0.82 0.20 0.00 0.00 0.00 0.00 35.03 34.41 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 -1.10 1.37 -0.06 0.00 2.88 -0.50 -1.03 113.62 115.18 1j3s n SER 15 Ca 0.34 -1.35 -0.15 0.00 -1.33 0.00 0.00 58.87 56.38 1j3s n SER 15 Cb 1.07 0.03 -0.14 0.00 -0.75 0.00 0.00 64.21 64.42 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 -0.03 0.69 -0.06 -1.46 1.13 -1.26 -4.21 117.38 112.18 1j3s n GLN 16 Ca 0.17 0.19 -0.02 0.00 -1.94 0.00 0.00 57.00 55.40 1j3s n GLN 16 Cb 0.35 -1.64 -0.14 0.00 0.11 0.00 0.00 30.24 28.92 1j3s n GLN 16 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1j3s n HIS 18 N -2.44 3.53 -2.49 0.00 8.25 -0.20 0.41 115.22 122.27 1j3s n HIS 18 Ca -0.18 -4.24 -0.40 0.00 -0.26 0.00 0.00 57.72 52.64 1j3s n HIS 18 Cb 0.83 -0.75 -0.03 0.00 1.12 0.00 0.00 29.99 31.16 1j3s n HIS 18 CO 0.00 0.00 0.00 0.95 0.64 0.00 0.00 176.34 177.93 1j3s s THR 19 N -1.58 3.77 -0.67 1.59 -4.23 -1.26 -4.32 115.64 108.94 1j3s s THR 19 Ca 0.27 -0.19 0.01 0.00 -1.18 0.00 0.00 61.69 60.61 1j3s s THR 19 Cb -0.03 -4.86 0.08 0.00 1.34 0.00 0.00 72.50 69.04 1j3s s THR 19 CO -0.14 -1.77 0.77 1.33 -0.54 0.00 0.00 174.62 174.26 1j3s n VAL 20 N 6.77 0.57 -2.00 2.29 0.24 -1.26 -3.36 118.33 121.57 1j3s n VAL 20 Ca 0.20 -0.17 -0.00 0.00 -2.04 0.00 0.00 64.34 62.33 1j3s n VAL 20 Cb 0.50 -0.61 -0.00 0.00 -1.47 0.00 0.00 33.84 32.26 1j3s n VAL 20 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1j3s n GLU 21 N 0.14 0.00 0.09 7.34 1.02 -1.26 -4.81 120.64 123.15 1j3s n GLU 21 Ca 0.04 -0.46 0.12 0.00 -0.02 0.00 0.00 57.16 56.84 1j3s n GLU 21 Cb 0.43 -0.21 0.06 0.00 -0.02 0.00 0.00 31.44 31.70 1j3s n GLU 21 CO 0.00 0.00 0.00 -0.22 1.18 0.00 0.00 177.13 178.09 1j3s h LYS 22 N 0.01 0.00 0.00 3.49 3.64 -1.91 -3.47 116.57 118.33 1j3s h LYS 22 Ca -0.01 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 1j3s h LYS 22 Cb 1.18 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.00 1j3s h LYS 22 CO -0.00 0.00 0.00 0.41 -2.27 0.00 0.00 179.45 177.59 1j3s n GLY 23 N 1.24 1.26 0.00 5.01 0.00 -1.26 -4.77 105.19 106.67 1j3s n GLY 23 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 -0.34 3.93 -0.02 0.00 -1.26 -5.14 105.19 102.36 1j3s n GLY 24 Ca 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.76 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 0.00 2.97 -0.19 1.61 2.47 -1.26 -4.73 119.74 120.60 1j3s s LYS 25 Ca 0.00 -0.15 -0.03 0.00 -1.56 0.00 0.00 55.97 54.23 1j3s s LYS 25 Cb 0.00 -2.36 0.06 0.00 -1.46 0.00 0.00 37.83 34.07 1j3s s LYS 25 CO 0.00 -0.57 0.04 -3.38 0.16 0.00 0.00 175.35 171.60 1j3s s HIS 26 N -2.86 0.96 0.00 4.03 -3.43 -1.26 -4.39 115.29 108.34 1j3s s HIS 26 Ca 0.52 -0.81 0.00 0.00 -0.80 0.00 0.00 55.06 53.98 1j3s s HIS 26 Cb -0.10 -1.00 0.00 0.00 -1.43 0.00 0.00 32.58 30.05 1j3s s HIS 26 CO 0.43 -0.60 0.33 1.17 -2.00 0.00 0.00 174.74 174.07 1j3s n LYS 27 N 5.07 0.00 -0.10 -0.38 4.81 -1.26 -4.77 118.16 121.53 1j3s n LYS 27 Ca -0.09 0.23 -0.11 0.00 -0.87 0.00 0.00 58.31 57.47 1j3s n LYS 27 Cb 0.47 -0.95 -0.04 0.00 0.02 0.00 0.00 35.03 34.53 1j3s n LYS 27 CO 0.00 0.00 0.00 2.41 1.17 0.00 0.00 177.40 180.98 1j3s n THR 28 N -1.19 1.50 -2.56 3.15 -1.04 -1.26 -4.97 114.28 107.91 1j3s n THR 28 Ca 0.00 0.08 -0.31 0.00 -2.04 0.00 0.00 64.05 61.78 1j3s n THR 28 Cb 0.00 -2.30 -0.03 0.00 -1.82 0.00 0.00 70.33 66.18 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 -4.96 1.93 0.40 3.41 0.00 0.16 -5.00 107.32 103.27 1j3s s GLY 29 Ca -0.30 -0.06 -0.26 0.00 0.00 0.00 0.00 44.72 44.11 1j3s s GLY 29 CO 0.43 0.17 1.24 2.56 0.00 0.00 0.00 173.10 177.50 1j3s s PRO 30 N -4.13 3.99 -0.59 2.90 0.04 -1.24 -4.51 135.00 131.46 1j3s s PRO 30 Ca 0.54 2.01 -0.27 0.00 0.04 0.00 0.00 61.00 63.32 1j3s s PRO 30 Cb -0.10 -2.71 -0.10 0.00 0.04 0.00 0.00 34.50 31.62 1j3s s PRO 30 CO 0.35 -0.42 2.47 -1.71 0.04 0.00 0.00 177.00 177.72 1j3s n ASN 31 N 0.09 1.91 -2.86 6.66 4.05 -1.26 -4.62 115.26 119.22 1j3s n ASN 31 Ca 0.04 -0.42 -0.30 0.00 0.45 0.00 0.00 54.58 54.35 1j3s n ASN 31 Cb 0.45 -1.46 -0.06 0.00 1.23 0.00 0.00 39.78 39.93 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 15.02 7.24 -2.71 1.20 4.32 -1.26 -4.66 117.00 136.15 1j3s n LEU 32 Ca 0.43 -4.16 -0.35 0.00 -0.02 0.00 0.00 56.01 51.91 1j3s n LEU 32 Cb 0.45 -1.40 0.02 0.00 -1.62 0.00 0.00 43.42 40.86 1j3s n LEU 32 CO 0.75 1.91 1.54 0.00 -1.22 0.00 0.00 177.39 180.37 1j3s n HIS 33 N 2.24 2.56 0.00 -1.77 1.44 -1.26 -4.54 115.22 113.89 1j3s n HIS 33 Ca 0.59 -2.26 0.00 0.00 -2.01 0.00 0.00 57.72 54.05 1j3s n HIS 33 Cb 0.47 -1.26 0.00 0.00 0.12 0.00 0.00 29.99 29.32 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 -0.14 0.17 0.07 -1.39 0.00 -1.26 -5.04 105.19 97.59 1j3s n GLY 34 Ca 0.52 -0.56 -0.09 0.00 0.00 0.00 0.00 46.02 45.89 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 0.00 0.10 -9.87 0.99 5.85 -1.90 -3.43 115.31 107.06 1j3s h LEU 35 Ca 0.00 -0.11 -0.53 0.00 0.84 0.00 0.00 57.88 58.07 1j3s h LEU 35 Cb 0.00 -0.03 0.09 0.00 0.37 0.00 0.00 40.66 41.09 1j3s h LEU 35 CO 0.00 1.08 0.85 -0.36 -0.34 0.00 0.00 178.44 179.67 1j3s s PHE 36 N -2.71 2.67 -1.38 1.25 0.08 -1.26 -1.84 117.98 114.79 1j3s s PHE 36 Ca -0.00 0.94 0.00 0.00 0.12 0.00 0.00 56.93 57.98 1j3s s PHE 36 Cb 0.09 -4.06 0.00 0.00 -0.57 0.00 0.00 43.02 38.48 1j3s s PHE 36 CO 0.84 -3.38 0.00 0.41 -0.10 0.00 0.00 175.22 172.99 1j3s n GLY 37 N 1.43 0.10 2.71 4.36 0.00 -1.04 -4.99 105.19 107.77 1j3s n GLY 37 Ca 0.05 -0.25 -0.18 0.00 0.00 0.00 0.00 46.02 45.64 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 -4.47 -0.06 1.27 1.61 3.52 -0.77 -5.03 118.95 115.03 1j3s s ARG 38 Ca 0.00 0.31 -0.19 0.00 -0.13 0.00 0.00 55.73 55.72 1j3s s ARG 38 Cb 0.00 -0.42 0.31 0.00 -1.56 0.00 0.00 34.95 33.28 1j3s s ARG 38 CO 0.00 -0.27 1.01 -1.59 -0.81 0.00 0.00 175.30 173.64 1j3s s LYS 39 N 1.78 -1.75 0.28 5.12 -2.85 -1.26 -3.66 119.74 117.39 1j3s s LYS 39 Ca -0.00 0.26 0.01 0.00 -1.00 0.00 0.00 55.97 55.24 1j3s s LYS 39 Cb -0.12 -1.50 0.05 0.00 -2.06 0.00 0.00 37.83 34.19 1j3s s LYS 39 CO -0.03 -4.13 0.38 -2.37 0.10 0.00 0.00 175.35 169.30 1j3s n THR 40 N -5.12 0.00 -2.98 3.79 5.66 -1.26 -4.83 114.28 109.54 1j3s n THR 40 Ca 0.10 -0.68 -0.00 0.00 -3.05 0.00 0.00 64.05 60.41 1j3s n THR 40 Cb 0.58 -1.06 -0.00 0.00 -1.55 0.00 0.00 70.33 68.30 1j3s n THR 40 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1j3s n GLY 41 N 1.98 -1.83 0.00 1.09 0.00 -1.26 -4.85 105.19 100.32 1j3s n GLY 41 Ca 0.07 0.28 0.00 0.00 0.00 0.00 0.00 46.02 46.37 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 1.24 0.00 -2.26 1.61 0.00 -1.26 -5.07 117.38 111.64 1j3s n GLN 42 Ca -0.03 0.00 -0.41 0.00 0.00 0.00 0.00 57.00 56.56 1j3s n GLN 42 Cb 0.29 -0.01 -0.03 0.00 0.00 0.00 0.00 30.24 30.49 1j3s n GLN 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1j3s s ALA 43 N -1.00 3.48 0.90 2.61 0.00 -1.26 -5.02 121.76 121.47 1j3s s ALA 43 Ca 0.00 1.09 -0.14 0.00 0.00 0.00 0.00 51.96 52.91 1j3s s ALA 43 Cb 0.00 -3.44 0.15 0.00 0.00 0.00 0.00 23.12 19.83 1j3s s ALA 43 CO 0.00 -0.47 1.24 -1.25 0.00 0.00 0.00 175.76 175.29 1j3s s PRO 44 N -0.93 1.19 -0.88 0.00 0.04 -1.26 -3.85 135.00 129.31 1j3s s PRO 44 Ca 0.51 -0.13 0.00 0.00 0.04 0.00 0.00 61.00 61.43 1j3s s PRO 44 Cb -0.36 -1.88 0.00 0.00 0.04 0.00 0.00 34.50 32.30 1j3s s PRO 44 CO 0.43 -2.09 0.00 0.41 0.04 0.00 0.00 177.00 175.79 1j3s n GLY 45 N -3.38 0.01 2.95 0.56 0.00 -1.26 -4.88 105.19 99.19 1j3s n GLY 45 Ca 0.11 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.99 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 -2.23 -0.33 -1.41 1.61 6.14 -1.25 -5.04 117.35 114.84 1j3s s TYR 46 Ca 0.00 0.83 -0.10 0.00 0.64 0.00 0.00 57.07 58.44 1j3s s TYR 46 Cb 0.00 -0.10 0.07 0.00 0.42 0.00 0.00 41.96 42.35 1j3s s TYR 46 CO 0.00 -0.31 2.29 0.45 0.64 0.00 0.00 175.55 178.62 1j3s n SER 47 N 5.21 6.02 -4.05 4.32 2.88 -1.26 -4.86 113.62 121.88 1j3s n SER 47 Ca -0.08 -2.93 -0.34 0.00 -1.33 0.00 0.00 58.87 54.18 1j3s n SER 47 Cb 0.50 -1.52 0.08 0.00 -0.75 0.00 0.00 64.21 62.51 1j3s n SER 47 CO 0.00 0.00 0.00 -1.22 -1.23 0.00 0.00 175.04 172.59 1j3s n TYR 48 N 4.03 -1.36 -1.93 0.66 4.02 -1.26 -4.57 117.16 116.75 1j3s n TYR 48 Ca 0.55 0.49 -0.24 0.00 -0.01 0.00 0.00 57.90 58.70 1j3s n TYR 48 Cb 0.32 -1.43 -0.06 0.00 -0.02 0.00 0.00 39.34 38.15 1j3s n TYR 48 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 176.86 176.84 1j3s s THR 49 N -2.07 3.36 0.45 -0.72 2.01 -1.26 -4.74 115.64 112.66 1j3s s THR 49 Ca 0.40 -0.42 0.30 0.00 0.31 0.00 0.00 61.69 62.28 1j3s s THR 49 Cb 0.03 -3.98 0.49 0.00 0.01 0.00 0.00 72.50 69.05 1j3s s THR 49 CO 0.62 -0.72 1.67 0.00 -0.69 0.00 0.00 174.62 175.50 1j3s h ALA 50 N 11.16 2.75 0.13 7.40 0.00 -1.93 0.98 119.26 139.74 1j3s h ALA 50 Ca 0.10 0.07 0.01 0.00 0.00 0.00 0.00 54.91 55.10 1j3s h ALA 50 Cb 0.99 0.15 -0.05 0.00 0.00 0.00 0.00 17.79 18.88 1j3s h ALA 50 CO 1.16 -1.29 -0.53 0.00 0.00 0.00 0.00 179.25 178.59 1j3s h ALA 51 N 1.54 -1.01 -0.16 0.00 0.00 -1.85 -0.43 119.26 117.34 1j3s h ALA 51 Ca 0.75 -0.11 0.05 0.00 0.00 0.00 0.00 54.91 55.60 1j3s h ALA 51 Cb 2.38 0.90 -0.06 0.00 0.00 0.00 0.00 17.79 21.02 1j3s h ALA 51 CO -0.31 -1.14 -0.22 -0.97 0.00 0.00 0.00 179.25 176.61 1j3s h ASN 52 N -0.76 -0.69 -1.14 0.00 -0.73 -1.17 0.21 115.58 111.30 1j3s h ASN 52 Ca -0.01 0.12 0.32 0.00 1.87 0.00 0.00 56.30 58.60 1j3s h ASN 52 Cb 0.77 0.32 -0.08 0.00 0.27 0.00 0.00 38.32 39.60 1j3s h ASN 52 CO -0.29 -0.27 0.78 0.50 -0.37 0.00 0.00 177.43 177.78 1j3s h LYS 53 N -0.26 0.18 0.07 6.67 1.63 -1.18 0.53 116.57 124.21 1j3s h LYS 53 Ca 0.11 -0.01 -0.25 0.00 -0.85 0.00 0.00 60.65 59.65 1j3s h LYS 53 Cb 0.43 -0.04 0.01 0.00 -0.60 0.00 0.00 32.23 32.02 1j3s h LYS 53 CO -0.31 0.12 -1.10 -0.97 -3.45 0.00 0.00 179.45 173.73 1j3s h ASN 54 N 0.18 0.51 0.07 4.20 -1.24 0.10 -3.04 115.58 116.36 1j3s h ASN 54 Ca 0.61 -0.47 0.00 0.00 0.71 0.00 0.00 56.30 57.14 1j3s h ASN 54 Cb 1.97 -0.16 0.00 0.00 0.73 0.00 0.00 38.32 40.86 1j3s h ASN 54 CO -0.18 1.31 0.00 1.17 -1.29 0.00 0.00 177.43 178.45 1j3s n LYS 55 N -3.66 0.06 -3.17 6.67 3.00 0.18 -4.78 118.16 116.46 1j3s n LYS 55 Ca -0.08 0.53 -0.23 0.00 -0.00 0.00 0.00 58.31 58.53 1j3s n LYS 55 Cb 0.93 -1.68 0.03 0.00 0.00 0.00 0.00 35.03 34.31 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 -1.26 -0.52 3.68 3.14 0.00 -1.05 -4.92 105.19 104.26 1j3s n GLY 56 Ca -0.00 0.14 -0.40 0.00 0.00 0.00 0.00 46.02 45.76 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 -3.16 5.00 -0.80 -0.61 -1.16 -1.26 -5.00 121.20 114.21 1j3s s ILE 57 Ca 0.37 1.35 -0.22 0.00 -0.51 0.00 0.00 60.65 61.64 1j3s s ILE 57 Cb -0.17 -4.01 0.09 0.00 0.61 0.00 0.00 42.46 38.98 1j3s s ILE 57 CO 0.45 0.14 1.10 -0.51 -2.81 0.00 0.00 174.94 173.30 1j3s s ILE 58 N 1.63 4.38 -0.31 2.00 1.10 -1.26 -4.41 121.20 124.33 1j3s s ILE 58 Ca 0.33 -0.79 -0.34 0.00 -0.51 0.00 0.00 60.65 59.34 1j3s s ILE 58 Cb -0.16 -4.78 -0.15 0.00 0.15 0.00 0.00 42.46 37.52 1j3s s ILE 58 CO 0.13 -1.56 1.12 0.79 -2.11 0.00 0.00 174.94 173.31 1j3s n TRP 59 N 7.54 1.16 -3.51 3.50 5.03 -1.24 -4.86 117.44 125.07 1j3s n TRP 59 Ca 0.11 0.84 0.00 0.00 3.03 0.00 0.00 57.50 61.48 1j3s n TRP 59 Cb 0.48 -1.64 0.00 0.00 -1.03 0.00 0.00 31.31 29.12 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 2.64 4.13 0.09 6.99 0.00 -1.26 -2.49 105.19 115.30 1j3s n GLY 60 Ca 0.22 -1.48 -0.03 0.00 0.00 0.00 0.00 46.02 44.72 1j3s n GLY 60 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1j3s h GLU 61 N 0.00 -0.19 -0.87 1.61 5.08 -1.98 -2.59 114.58 115.64 1j3s h GLU 61 Ca 0.00 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 1j3s h GLU 61 Cb 0.00 0.04 -0.04 0.00 0.50 0.00 0.00 28.75 29.25 1j3s h GLU 61 CO 0.00 -0.13 0.55 0.38 -1.00 0.00 0.00 179.01 178.81 1j3s h ASP 62 N -0.53 1.02 -0.68 1.42 2.03 -1.99 -1.50 116.42 116.20 1j3s h ASP 62 Ca -0.02 -0.04 0.02 0.00 -0.73 0.00 0.00 57.03 56.26 1j3s h ASP 62 Cb 0.15 -0.26 -0.04 0.00 -0.83 0.00 0.00 39.33 38.36 1j3s h ASP 62 CO 0.03 0.76 0.45 0.71 -1.03 0.00 0.00 179.24 180.16 1j3s h THR 63 N 1.19 1.13 0.00 1.15 1.35 -1.92 -0.14 112.91 115.66 1j3s h THR 63 Ca 0.31 -0.29 -0.07 0.00 -0.55 0.00 0.00 66.41 65.81 1j3s h THR 63 Cb -0.09 0.20 -0.01 0.00 -1.73 0.00 0.00 68.15 66.52 1j3s h THR 63 CO -0.06 0.16 -0.33 -0.07 -0.25 0.00 0.00 175.52 174.96 1j3s h LEU 64 N 0.86 0.00 -0.37 3.87 3.38 -0.88 -2.41 115.31 119.76 1j3s h LEU 64 Ca 0.26 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 58.12 1j3s h LEU 64 Cb -0.01 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 1j3s h LEU 64 CO -0.07 0.33 -0.21 -0.03 0.09 0.00 0.00 178.44 178.55 1j3s h MET 65 N 0.00 0.79 0.02 1.13 4.05 -0.17 -2.23 114.93 118.52 1j3s h MET 65 Ca -0.00 -0.36 -0.00 0.00 -0.28 0.00 0.00 59.70 59.05 1j3s h MET 65 Cb 1.07 -0.01 0.00 0.00 -0.80 0.00 0.00 31.60 31.85 1j3s h MET 65 CO 0.04 0.99 -0.01 1.49 0.23 0.00 0.00 176.91 179.65 1j3s h GLU 66 N 0.58 -0.02 -0.76 0.39 4.81 -1.42 -1.36 114.58 116.80 1j3s h GLU 66 Ca 0.08 0.00 0.16 0.00 -0.13 0.00 0.00 59.36 59.47 1j3s h GLU 66 Cb 0.77 0.01 -0.11 0.00 0.63 0.00 0.00 28.75 30.05 1j3s h GLU 66 CO 0.06 0.72 0.24 -0.92 -0.73 0.00 0.00 179.01 178.38 1j3s h TYR 67 N -0.83 0.39 -0.03 0.92 3.20 -1.50 0.24 116.97 119.35 1j3s h TYR 67 Ca -0.00 0.04 -0.16 0.00 3.14 0.00 0.00 58.73 61.75 1j3s h TYR 67 Cb 0.75 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.96 1j3s h TYR 67 CO 0.19 -0.04 -0.71 1.25 -1.64 0.00 0.00 178.16 177.22 1j3s h LEU 68 N 0.33 0.21 -2.35 2.82 5.85 -1.46 1.22 115.31 121.93 1j3s h LEU 68 Ca 0.43 -0.14 0.02 0.00 0.84 0.00 0.00 57.88 59.03 1j3s h LEU 68 Cb 0.73 -0.06 -0.00 0.00 0.37 0.00 0.00 40.66 41.69 1j3s h LEU 68 CO -0.48 0.84 0.07 -0.08 -0.34 0.00 0.00 178.44 178.45 1j3s h GLU 69 N 0.12 0.00 -0.27 1.25 4.81 0.61 -3.37 114.58 117.72 1j3s h GLU 69 Ca -0.02 0.00 0.04 0.00 -0.13 0.00 0.00 59.36 59.26 1j3s h GLU 69 Cb 1.25 0.00 -0.16 0.00 0.63 0.00 0.00 28.75 30.47 1j3s h GLU 69 CO 0.10 0.00 -0.15 1.21 -0.73 0.00 0.00 179.01 179.44 1j3s s ASN 70 N -6.10 -0.40 0.42 1.04 3.04 -0.45 -5.01 114.94 107.48 1j3s s ASN 70 Ca -0.05 -0.36 0.23 0.00 0.04 0.00 0.00 52.86 52.72 1j3s s ASN 70 Cb 0.15 0.52 0.58 0.00 -1.54 0.00 0.00 41.25 40.96 1j3s s ASN 70 CO 0.56 -0.03 1.68 1.55 -3.04 0.00 0.00 177.10 177.82 1j3s h PRO 71 N 4.79 0.00 0.00 0.43 0.13 0.13 -1.51 132.00 135.97 1j3s h PRO 71 Ca -0.01 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.12 1j3s h PRO 71 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 1j3s h PRO 71 CO -0.08 0.17 0.00 -0.22 -0.23 0.00 0.00 178.00 177.64 1j3s h LYS 72 N 0.00 0.00 0.00 0.86 3.64 -1.82 -1.80 116.57 117.44 1j3s h LYS 72 Ca -0.00 0.00 -0.36 0.00 -1.27 0.00 0.00 60.65 59.02 1j3s h LYS 72 Cb 0.95 0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 32.71 1j3s h LYS 72 CO 0.02 0.00 -2.36 1.63 -2.27 0.00 0.00 179.45 176.47 1j3s n LYS 73 N -2.55 0.65 0.06 1.90 4.76 -1.03 -4.51 118.16 117.43 1j3s n LYS 73 Ca 0.03 0.12 -0.03 0.00 -2.87 0.00 0.00 58.31 55.57 1j3s n LYS 73 Cb 0.37 -1.48 -0.01 0.00 -1.84 0.00 0.00 35.03 32.07 1j3s n LYS 73 CO 0.00 0.00 0.00 -0.92 -1.37 0.00 0.00 177.40 175.11 1j3s h TYR 74 N 0.00 -0.16 -3.35 2.13 3.20 -1.31 -3.41 116.97 114.06 1j3s h TYR 74 Ca -0.53 -0.00 -0.71 0.00 3.14 0.00 0.00 58.73 60.62 1j3s h TYR 74 Cb 1.88 0.05 -0.20 0.00 1.54 0.00 0.00 36.73 40.00 1j3s h TYR 74 CO 0.02 -0.10 -0.20 0.42 -1.64 0.00 0.00 178.16 176.67 1j3s s ILE 75 N -2.19 5.10 -1.18 1.81 -1.09 -0.68 -4.93 121.20 118.04 1j3s s ILE 75 Ca -0.03 -0.70 -0.21 0.00 -2.23 0.00 0.00 60.65 57.49 1j3s s ILE 75 Cb 0.00 -4.14 0.03 0.00 -1.58 0.00 0.00 42.46 36.77 1j3s s ILE 75 CO 0.08 -0.59 1.71 -2.16 -1.23 0.00 0.00 174.94 172.74 1j3s s PRO 76 N 2.05 3.56 0.00 2.79 0.04 -1.26 -3.07 135.00 139.11 1j3s s PRO 76 Ca 0.09 -1.52 0.00 0.00 0.04 0.00 0.00 61.00 59.62 1j3s s PRO 76 Cb -0.21 -5.41 0.00 0.00 0.04 0.00 0.00 34.50 28.92 1j3s s PRO 76 CO 0.10 -2.58 0.00 0.41 0.04 0.00 0.00 177.00 174.97 1j3s n GLY 77 N 5.97 0.36 3.52 0.56 0.00 -1.26 -4.75 105.19 109.59 1j3s n GLY 77 Ca 0.43 0.00 -0.54 0.00 0.00 0.00 0.00 46.02 45.92 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 0.48 -0.37 2.61 5.66 -1.17 -4.79 114.28 116.70 1j3s n THR 78 Ca 0.00 -0.12 -0.03 0.00 -3.05 0.00 0.00 64.05 60.85 1j3s n THR 78 Cb 0.00 -0.37 0.22 0.00 -1.55 0.00 0.00 70.33 68.63 1j3s n THR 78 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 1j3s n LYS 79 N 1.71 2.97 -1.69 1.09 0.00 -1.26 -4.94 118.16 116.04 1j3s n LYS 79 Ca 0.18 -2.10 -0.43 0.00 0.00 0.00 0.00 58.31 55.96 1j3s n LYS 79 Cb 0.16 -1.94 -0.03 0.00 0.00 0.00 0.00 35.03 33.22 1j3s n LYS 79 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.40 176.07 1j3s n MET 80 N 0.03 2.72 -0.36 1.64 2.81 -1.26 -4.83 117.12 117.87 1j3s n MET 80 Ca 0.27 0.99 0.04 0.00 -1.81 0.00 0.00 57.70 57.19 1j3s n MET 80 Cb 1.05 -2.87 0.18 0.00 -0.71 0.00 0.00 33.22 30.86 1j3s n MET 80 CO 0.00 0.00 0.00 -0.89 1.51 0.00 0.00 175.97 176.59 1j3s n ILE 81 N 4.63 1.09 -0.66 2.02 2.08 -1.26 -4.93 119.36 122.32 1j3s n ILE 81 Ca 0.18 -0.60 -0.31 0.00 0.56 0.00 0.00 62.75 62.58 1j3s n ILE 81 Cb 0.36 -0.26 0.17 0.00 -0.75 0.00 0.00 39.64 39.17 1j3s n ILE 81 CO 0.00 0.00 0.00 0.33 0.56 0.00 0.00 176.55 177.44 1j3s n PHE 82 N 0.33 0.53 -0.13 1.39 7.35 -1.26 -4.97 117.46 120.70 1j3s n PHE 82 Ca 0.12 0.35 -0.21 0.00 -0.76 0.00 0.00 57.45 56.95 1j3s n PHE 82 Cb 0.60 -1.96 -0.11 0.00 0.35 0.00 0.00 39.48 38.35 1j3s n PHE 82 CO 0.00 0.00 0.00 1.33 -0.76 0.00 0.00 176.76 177.33 1j3s n VAL 83 N -4.28 1.50 0.00 -2.13 0.24 -1.26 -5.06 118.33 107.34 1j3s n VAL 83 Ca 0.11 -0.52 0.00 0.00 -2.04 0.00 0.00 64.34 61.89 1j3s n VAL 83 Cb 0.52 -1.55 0.00 0.00 -1.47 0.00 0.00 33.84 31.34 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 1.97 1.24 3.89 7.63 0.00 -1.26 -5.14 105.19 113.52 1j3s n GLY 84 Ca -0.48 -0.32 -0.29 0.00 0.00 0.00 0.00 46.02 44.93 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 4.47 -0.35 -0.61 -1.09 -1.26 -5.02 121.20 117.33 1j3s s ILE 85 Ca 0.00 0.48 0.14 0.00 -2.23 0.00 0.00 60.65 59.04 1j3s s ILE 85 Cb 0.00 -3.76 0.43 0.00 -1.58 0.00 0.00 42.46 37.55 1j3s s ILE 85 CO 0.00 -0.89 1.08 1.17 -1.23 0.00 0.00 174.94 175.07 1j3s n LYS 86 N -2.60 1.15 -3.79 2.79 3.00 -1.26 -5.01 118.16 112.44 1j3s n LYS 86 Ca 0.04 -2.73 -0.25 0.00 -0.00 0.00 0.00 58.31 55.37 1j3s n LYS 86 Cb 0.55 -0.86 -0.17 0.00 0.00 0.00 0.00 35.03 34.56 1j3s n LYS 86 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 1j3s s LYS 87 N -1.84 0.80 0.53 1.64 2.20 -1.26 -4.99 119.74 116.82 1j3s s LYS 87 Ca 0.26 -0.15 0.35 0.00 -0.36 0.00 0.00 55.97 56.06 1j3s s LYS 87 Cb 0.43 -1.49 1.62 0.00 -1.51 0.00 0.00 37.83 36.87 1j3s s LYS 87 CO -0.01 -0.42 2.04 -0.22 -0.36 0.00 0.00 175.35 176.38 1j3s h LYS 88 N 8.27 0.00 -0.01 4.03 1.63 -1.98 -1.78 116.57 126.72 1j3s h LYS 88 Ca -0.20 0.00 -0.22 0.00 -0.85 0.00 0.00 60.65 59.38 1j3s h LYS 88 Cb 1.12 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.75 1j3s h LYS 88 CO 0.31 0.00 -0.91 1.49 -3.45 0.00 0.00 179.45 176.90 1j3s h GLU 89 N 0.00 0.38 0.22 1.90 4.57 -1.98 -1.30 114.58 118.37 1j3s h GLU 89 Ca 0.00 -0.40 -0.32 0.00 -1.18 0.00 0.00 59.36 57.46 1j3s h GLU 89 Cb 0.30 0.11 0.03 0.00 -0.16 0.00 0.00 28.75 29.03 1j3s h GLU 89 CO 0.00 1.07 -1.45 0.93 -1.18 0.00 0.00 179.01 178.38 1j3s h GLU 90 N 0.22 0.46 0.11 1.92 3.07 -1.85 -2.78 114.58 115.74 1j3s h GLU 90 Ca -0.07 -0.79 -0.01 0.00 -0.50 0.00 0.00 59.36 57.99 1j3s h GLU 90 Cb 1.53 0.30 0.00 0.00 -0.84 0.00 0.00 28.75 29.74 1j3s h GLU 90 CO 0.15 1.38 -0.05 -0.09 -1.40 0.00 0.00 179.01 179.00 1j3s h ARG 91 N 0.04 -0.15 -0.52 2.33 1.12 -1.42 -1.83 114.38 113.96 1j3s h ARG 91 Ca -0.27 0.01 0.05 0.00 -1.11 0.00 0.00 59.98 58.67 1j3s h ARG 91 Cb 2.06 0.03 -0.05 0.00 -0.01 0.00 0.00 29.97 32.01 1j3s h ARG 91 CO 0.23 0.22 0.24 0.00 -3.11 0.00 0.00 179.97 177.55 1j3s h ALA 92 N 0.27 0.66 0.00 2.80 0.00 -1.38 0.35 119.26 121.96 1j3s h ALA 92 Ca -0.02 0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 1j3s h ALA 92 Cb 0.44 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.19 1j3s h ALA 92 CO 0.03 -0.12 -0.02 -0.44 0.00 0.00 0.00 179.25 178.69 1j3s h ASP 93 N 0.47 0.00 0.15 0.00 3.32 -1.45 -2.16 116.42 116.74 1j3s h ASP 93 Ca 0.24 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.28 1j3s h ASP 93 Cb 0.18 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.73 1j3s h ASP 93 CO -0.19 0.02 -0.07 -0.07 -1.72 0.00 0.00 179.24 177.21 1j3s h LEU 94 N 0.00 -0.17 -1.25 1.55 3.38 -0.04 -1.63 115.31 117.16 1j3s h LEU 94 Ca -0.00 -0.20 0.02 0.00 0.09 0.00 0.00 57.88 57.79 1j3s h LEU 94 Cb 0.04 0.04 -0.04 0.00 0.09 0.00 0.00 40.66 40.79 1j3s h LEU 94 CO 0.00 0.11 0.51 0.40 0.09 0.00 0.00 178.44 179.56 1j3s h ILE 95 N -0.45 1.17 -0.63 1.22 1.08 -1.12 -1.79 117.51 116.99 1j3s h ILE 95 Ca -0.02 -0.35 -0.03 0.00 -0.39 0.00 0.00 64.86 64.07 1j3s h ILE 95 Cb 0.35 0.07 -0.03 0.00 -3.07 0.00 0.00 36.82 34.14 1j3s h ILE 95 CO 0.03 0.19 0.29 0.00 -0.69 0.00 0.00 178.15 177.97 1j3s h ALA 96 N 1.53 0.81 -0.21 1.87 0.00 -1.19 0.25 119.26 122.32 1j3s h ALA 96 Ca 0.29 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 55.03 1j3s h ALA 96 Cb -0.06 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.47 1j3s h ALA 96 CO -0.07 0.39 0.00 -0.92 0.00 0.00 0.00 179.25 178.65 1j3s h TYR 97 N 0.87 0.40 0.00 0.00 3.20 -0.60 -2.39 116.97 118.45 1j3s h TYR 97 Ca 0.21 -0.07 0.00 0.00 3.14 0.00 0.00 58.73 62.02 1j3s h TYR 97 Cb 0.14 -0.10 0.00 0.00 1.54 0.00 0.00 36.73 38.30 1j3s h TYR 97 CO 0.00 0.55 0.00 -0.07 -1.64 0.00 0.00 178.16 177.00 1j3s h LEU 98 N 0.13 0.00 -0.21 2.82 -0.00 -1.18 -1.83 115.31 115.04 1j3s h LEU 98 Ca 0.06 0.00 -0.21 0.00 -0.00 0.00 0.00 57.88 57.73 1j3s h LEU 98 Cb 0.39 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.04 1j3s h LEU 98 CO 0.01 0.00 -0.93 0.50 -0.00 0.00 0.00 178.44 178.02 1j3s h LYS 99 N 0.00 0.20 0.11 1.13 3.64 0.00 -2.40 116.57 119.26 1j3s h LYS 99 Ca 0.00 -0.24 -0.36 0.00 -1.27 0.00 0.00 60.65 58.79 1j3s h LYS 99 Cb 0.49 0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 32.36 1j3s h LYS 99 CO 0.00 0.99 -1.97 1.17 -2.27 0.00 0.00 179.45 177.38 1j3s n LYS 100 N -3.62 0.75 0.17 1.90 4.81 -1.03 -2.14 118.16 119.00 1j3s n LYS 100 Ca -0.04 0.27 -0.12 0.00 -0.87 0.00 0.00 58.31 57.55 1j3s n LYS 100 Cb 0.84 -1.72 -0.07 0.00 0.02 0.00 0.00 35.03 34.11 1j3s n LYS 100 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1j3s h ALA 101 N 0.18 -0.49 -0.59 3.14 0.00 -1.45 -3.35 119.26 116.71 1j3s h ALA 101 Ca -0.41 -0.18 -0.40 0.00 0.00 0.00 0.00 54.91 53.92 1j3s h ALA 101 Cb 2.03 0.19 -0.26 0.00 0.00 0.00 0.00 17.79 19.75 1j3s h ALA 101 CO 0.09 -0.54 -0.29 2.41 0.00 0.00 0.00 179.25 180.92 1j3s n THR 102 N -5.13 2.68 -2.69 0.00 -1.04 -0.91 -4.65 114.28 102.54 1j3s n THR 102 Ca -0.09 -3.47 -0.06 0.00 -2.04 0.00 0.00 64.05 58.40 1j3s n THR 102 Cb 0.27 -0.80 0.12 0.00 -1.82 0.00 0.00 70.33 68.10 1j3s n THR 102 CO 0.00 0.00 0.00 -3.20 -0.64 0.00 0.00 175.07 171.23 1j3s n ASN 103 N -0.92 -1.76 0.00 8.00 5.15 -0.91 -4.83 115.26 120.00 1j3s n ASN 103 Ca 0.41 -2.36 0.00 0.00 -0.60 0.00 0.00 54.58 52.03 1j3s n ASN 103 Cb 0.92 0.93 0.00 0.00 -0.53 0.00 0.00 39.78 41.09 1j3s n ASN 103 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87