#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 0.26 0.11 1.61 1.01 -1.26 -5.03 116.67 113.37 1j3s s ASP 2 Ca 0.00 -0.25 0.22 0.00 0.71 0.00 0.00 52.55 53.24 1j3s s ASP 2 Cb 0.00 0.03 -0.11 0.00 1.01 0.00 0.00 42.92 43.85 1j3s s ASP 2 CO 0.00 -0.12 0.85 0.55 0.21 0.00 0.00 175.17 176.67 1j3s n VAL 3 N 2.37 0.37 0.99 -1.27 3.14 -1.26 -3.72 118.33 118.94 1j3s n VAL 3 Ca -0.17 -0.50 0.14 0.00 -2.96 0.00 0.00 64.34 60.84 1j3s n VAL 3 Cb 0.57 -0.17 0.60 0.00 -1.06 0.00 0.00 33.84 33.79 1j3s n VAL 3 CO 0.00 0.00 0.00 1.21 -6.46 0.00 0.00 176.83 171.58 1j3s n GLU 4 N -2.46 0.01 -0.13 1.45 0.00 -1.26 -1.69 120.64 116.56 1j3s n GLU 4 Ca -0.01 0.01 -0.27 0.00 0.00 0.00 0.00 57.16 56.89 1j3s n GLU 4 Cb 0.54 -1.51 -0.11 0.00 0.00 0.00 0.00 31.44 30.37 1j3s n GLU 4 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.13 178.76 1j3s n LYS 5 N -1.52 0.58 0.08 5.31 5.02 -1.25 -3.62 118.16 122.76 1j3s n LYS 5 Ca 0.07 0.37 -0.09 0.00 -2.02 0.00 0.00 58.31 56.64 1j3s n LYS 5 Cb 0.34 -1.58 0.01 0.00 -0.02 0.00 0.00 35.03 33.78 1j3s n LYS 5 CO 0.00 0.00 0.00 0.78 -0.52 0.00 0.00 177.40 177.66 1j3s h GLY 6 N -0.92 0.27 1.47 0.72 0.00 -1.67 -2.03 103.07 100.90 1j3s h GLY 6 Ca -0.58 -0.44 -0.14 0.00 0.00 0.00 0.00 47.33 46.17 1j3s h GLY 6 CO -0.34 0.39 -0.42 1.70 0.00 0.00 0.00 176.54 177.88 1j3s h LYS 7 N 0.15 0.59 0.01 4.80 1.63 -1.54 -1.96 116.57 120.24 1j3s h LYS 7 Ca -0.04 -0.31 -0.19 0.00 -0.85 0.00 0.00 60.65 59.26 1j3s h LYS 7 Cb 1.43 0.01 -0.01 0.00 -0.60 0.00 0.00 32.23 33.05 1j3s h LYS 7 CO 0.13 0.90 -0.87 0.87 -3.45 0.00 0.00 179.45 177.02 1j3s h LYS 8 N 0.48 0.14 0.51 1.90 1.57 -1.61 -2.32 116.57 117.25 1j3s h LYS 8 Ca 0.04 -0.16 -0.03 0.00 -1.87 0.00 0.00 60.65 58.63 1j3s h LYS 8 Cb 0.93 0.05 0.01 0.00 0.08 0.00 0.00 32.23 33.29 1j3s h LYS 8 CO 0.08 0.92 -0.25 0.82 -0.57 0.00 0.00 179.45 180.46 1j3s h ILE 9 N 0.08 0.00 -0.97 1.86 2.04 -1.20 -1.99 117.51 117.33 1j3s h ILE 9 Ca -0.04 -0.33 0.13 0.00 1.00 0.00 0.00 64.86 65.62 1j3s h ILE 9 Cb 1.51 0.00 -0.08 0.00 -0.74 0.00 0.00 36.82 37.51 1j3s h ILE 9 CO 0.13 0.00 0.61 0.15 0.00 0.00 0.00 178.15 179.04 1j3s h PHE 10 N -1.02 1.05 -0.86 1.37 3.04 -1.47 1.76 116.94 120.81 1j3s h PHE 10 Ca -0.07 0.03 0.07 0.00 3.98 0.00 0.00 57.97 61.98 1j3s h PHE 10 Cb 0.53 -0.33 -0.06 0.00 2.56 0.00 0.00 35.95 38.65 1j3s h PHE 10 CO 0.02 0.40 0.56 0.82 -2.02 0.00 0.00 178.31 178.09 1j3s h ILE 11 N 0.90 1.03 -0.48 1.41 1.08 -1.37 -0.89 117.51 119.19 1j3s h ILE 11 Ca 0.49 -0.32 0.00 0.00 -0.39 0.00 0.00 64.86 64.64 1j3s h ILE 11 Cb 0.57 0.02 0.00 0.00 -3.07 0.00 0.00 36.82 34.34 1j3s h ILE 11 CO -0.25 0.17 0.00 1.15 -0.69 0.00 0.00 178.15 178.53 1j3s n MET 12 N -4.50 2.87 -0.02 2.37 0.00 0.83 -3.89 117.12 114.78 1j3s n MET 12 Ca 0.13 -2.31 -0.05 0.00 0.00 0.00 0.00 57.70 55.48 1j3s n MET 12 Cb 0.23 -1.41 -0.02 0.00 0.00 0.00 0.00 33.22 32.03 1j3s n MET 12 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 175.97 177.14 1j3s n LYS 13 N 0.86 0.27 -2.52 3.17 3.00 0.57 -4.85 118.16 118.66 1j3s n LYS 13 Ca 0.17 0.11 -0.10 0.00 -0.00 0.00 0.00 58.31 58.48 1j3s n LYS 13 Cb 0.52 -0.97 0.04 0.00 0.00 0.00 0.00 35.03 34.62 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 -0.61 1.00 -0.13 0.00 2.88 -0.77 -1.95 113.62 114.04 1j3s n SER 15 Ca 0.22 -1.21 -0.28 0.00 -1.33 0.00 0.00 58.87 56.27 1j3s n SER 15 Cb 0.86 0.01 -0.10 0.00 -0.75 0.00 0.00 64.21 64.23 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 -0.30 0.57 0.04 -1.46 1.13 -1.26 -4.33 117.38 111.77 1j3s n GLN 16 Ca 0.19 0.24 0.12 0.00 -1.94 0.00 0.00 57.00 55.61 1j3s n GLN 16 Cb 0.29 -1.45 0.24 0.00 0.11 0.00 0.00 30.24 29.43 1j3s n GLN 16 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1j3s s HIS 18 N -3.11 1.73 -1.00 0.00 3.76 -0.82 -0.10 115.29 115.76 1j3s s HIS 18 Ca 0.08 -2.52 -0.23 0.00 -0.15 0.00 0.00 55.06 52.24 1j3s s HIS 18 Cb 0.15 -1.43 0.04 0.00 1.11 0.00 0.00 32.58 32.44 1j3s s HIS 18 CO 0.69 -0.76 1.51 0.95 -0.85 0.00 0.00 174.74 176.29 1j3s s THR 19 N -0.19 3.85 -0.08 1.30 -4.23 -1.26 -4.37 115.64 110.67 1j3s s THR 19 Ca 0.28 -0.69 0.00 0.00 -1.18 0.00 0.00 61.69 60.11 1j3s s THR 19 Cb -0.03 -4.92 0.08 0.00 1.34 0.00 0.00 72.50 68.97 1j3s s THR 19 CO -0.15 -1.81 1.60 1.33 -0.54 0.00 0.00 174.62 175.05 1j3s n VAL 20 N 7.01 1.81 -1.71 2.29 0.24 -1.26 -3.55 118.33 123.15 1j3s n VAL 20 Ca 0.33 -0.58 -0.02 0.00 -2.04 0.00 0.00 64.34 62.04 1j3s n VAL 20 Cb 0.50 -1.21 -0.02 0.00 -1.47 0.00 0.00 33.84 31.65 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 0.74 0.00 0.02 7.34 0.28 -1.26 -4.92 120.64 122.84 1j3s n GLU 21 Ca 0.09 -0.23 0.11 0.00 -0.16 0.00 0.00 57.16 56.97 1j3s n GLU 21 Cb 0.59 0.18 -0.04 0.00 1.43 0.00 0.00 31.44 33.60 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 0.36 0.00 3.44 4.81 -1.23 -4.95 118.16 120.58 1j3s n LYS 22 Ca -0.06 -0.03 0.00 0.00 -0.87 0.00 0.00 58.31 57.34 1j3s n LYS 22 Cb 0.40 -1.59 0.00 0.00 0.02 0.00 0.00 35.03 33.86 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 1.35 1.25 0.00 3.14 0.00 -1.26 -4.70 105.19 104.97 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 0.18 3.77 -0.02 0.00 -1.26 -5.12 105.19 102.73 1j3s n GLY 24 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 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 4.22 -0.26 1.61 2.20 -1.26 -4.79 119.74 121.46 1j3s s LYS 25 Ca 0.00 2.14 -0.03 0.00 -0.36 0.00 0.00 55.97 57.72 1j3s s LYS 25 Cb 0.00 -2.94 0.02 0.00 -1.51 0.00 0.00 37.83 33.39 1j3s s LYS 25 CO 0.00 -0.27 -0.02 -1.01 -0.36 0.00 0.00 175.35 173.69 1j3s s HIS 26 N -1.20 3.09 0.00 4.03 3.76 -1.26 -4.65 115.29 119.05 1j3s s HIS 26 Ca 0.52 -1.34 0.00 0.00 -0.15 0.00 0.00 55.06 54.08 1j3s s HIS 26 Cb -0.38 -2.12 0.00 0.00 1.11 0.00 0.00 32.58 31.19 1j3s s HIS 26 CO 0.50 -0.67 0.00 1.17 -0.85 0.00 0.00 174.74 174.89 1j3s n LYS 27 N 4.74 0.00 -0.12 1.40 4.81 -1.26 -4.90 118.16 122.82 1j3s n LYS 27 Ca -0.16 0.00 -0.22 0.00 -0.87 0.00 0.00 58.31 57.06 1j3s n LYS 27 Cb 0.47 -0.26 -0.08 0.00 0.02 0.00 0.00 35.03 35.19 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 -0.99 1.52 -2.81 3.15 -1.04 -1.26 -5.01 114.28 107.84 1j3s n THR 28 Ca 0.00 -0.18 -0.21 0.00 -2.04 0.00 0.00 64.05 61.63 1j3s n THR 28 Cb 0.00 -2.06 0.06 0.00 -1.82 0.00 0.00 70.33 66.51 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 -5.23 1.80 -0.04 3.41 0.00 0.86 -5.04 107.32 103.08 1j3s s GLY 29 Ca -0.34 -1.77 -0.30 0.00 0.00 0.00 0.00 44.72 42.31 1j3s s GLY 29 CO 0.47 -1.36 1.28 2.56 0.00 0.00 0.00 173.10 176.05 1j3s s PRO 30 N -4.78 4.32 -0.70 2.90 0.04 -1.25 -4.76 135.00 130.77 1j3s s PRO 30 Ca 0.61 1.79 -0.30 0.00 0.04 0.00 0.00 61.00 63.14 1j3s s PRO 30 Cb -0.07 -3.57 -0.15 0.00 0.04 0.00 0.00 34.50 30.75 1j3s s PRO 30 CO 0.40 -0.51 2.51 -1.71 0.04 0.00 0.00 177.00 177.73 1j3s n ASN 31 N 5.31 1.34 -4.28 6.66 4.05 -1.26 -4.78 115.26 122.30 1j3s n ASN 31 Ca 0.12 -0.06 -0.42 0.00 0.45 0.00 0.00 54.58 54.67 1j3s n ASN 31 Cb 0.45 -1.23 -0.01 0.00 1.23 0.00 0.00 39.78 40.22 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 12.56 5.35 -0.03 1.20 4.32 -1.26 -4.63 117.00 134.50 1j3s n LEU 32 Ca 0.51 -3.89 -0.03 0.00 -0.02 0.00 0.00 56.01 52.58 1j3s n LEU 32 Cb 0.26 -1.69 -0.01 0.00 -1.62 0.00 0.00 43.42 40.36 1j3s n LEU 32 CO 0.82 0.27 -0.24 1.57 -1.22 0.00 0.00 177.39 178.60 1j3s n HIS 33 N 8.12 0.10 -1.30 -1.77 -0.00 -1.26 -4.56 115.22 114.54 1j3s n HIS 33 Ca 0.50 0.04 -0.04 0.00 0.46 0.00 0.00 57.72 58.68 1j3s n HIS 33 Cb 0.44 -0.26 0.22 0.00 -0.12 0.00 0.00 29.99 30.26 1j3s n HIS 33 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1j3s n GLY 34 N 1.54 4.60 0.61 1.57 0.00 -1.26 -4.70 105.19 107.55 1j3s n GLY 34 Ca -0.05 -1.16 0.44 0.00 0.00 0.00 0.00 46.02 45.26 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 1.26 0.04 -9.44 0.99 6.46 -1.85 -3.24 115.31 109.53 1j3s h LEU 35 Ca 0.22 0.02 -0.54 0.00 -0.12 0.00 0.00 57.88 57.46 1j3s h LEU 35 Cb 1.78 0.01 -0.00 0.00 -0.73 0.00 0.00 40.66 41.72 1j3s h LEU 35 CO 0.45 -0.02 0.57 -0.36 -0.62 0.00 0.00 178.44 178.47 1j3s s PHE 36 N -4.96 3.40 0.00 1.25 0.40 -1.26 -2.40 117.98 114.41 1j3s s PHE 36 Ca -0.05 1.31 0.00 0.00 -0.60 0.00 0.00 56.93 57.59 1j3s s PHE 36 Cb 0.26 -3.40 0.00 0.00 0.51 0.00 0.00 43.02 40.39 1j3s s PHE 36 CO 0.85 -1.19 0.00 0.41 0.70 0.00 0.00 175.22 176.00 1j3s n GLY 37 N 3.23 1.40 3.14 4.36 0.00 -1.24 -4.98 105.19 111.09 1j3s n GLY 37 Ca 0.09 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.06 2.89 1.20 1.61 3.52 -1.01 -5.01 118.95 122.09 1j3s s ARG 38 Ca 0.00 -0.80 -0.20 0.00 -0.13 0.00 0.00 55.73 54.60 1j3s s ARG 38 Cb 0.00 -2.39 0.31 0.00 -1.56 0.00 0.00 34.95 31.31 1j3s s ARG 38 CO 0.00 -0.08 0.70 0.36 -0.81 0.00 0.00 175.30 175.48 1j3s n LYS 39 N 4.25 -4.37 -1.96 5.12 2.85 -1.26 -4.25 118.16 118.54 1j3s n LYS 39 Ca -0.20 -1.18 -0.30 0.00 -1.05 0.00 0.00 58.31 55.58 1j3s n LYS 39 Cb 0.51 -1.54 0.19 0.00 -0.65 0.00 0.00 35.03 33.54 1j3s n LYS 39 CO 0.00 0.00 0.00 0.95 -0.05 0.00 0.00 177.40 178.30 1j3s s THR 40 N -1.89 2.00 -0.06 0.58 -4.23 -1.26 -4.78 115.64 106.01 1j3s s THR 40 Ca 0.54 -0.02 -0.04 0.00 -1.18 0.00 0.00 61.69 60.99 1j3s s THR 40 Cb -0.10 -2.98 0.02 0.00 1.34 0.00 0.00 72.50 70.78 1j3s s THR 40 CO 0.46 0.00 0.09 0.61 -0.54 0.00 0.00 174.62 175.23 1j3s n GLY 41 N -3.75 -3.61 2.14 3.99 0.00 -1.26 -4.82 105.19 97.87 1j3s n GLY 41 Ca 0.16 0.65 0.00 0.00 0.00 0.00 0.00 46.02 46.82 1j3s n GLY 41 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1j3s n GLN 42 N 1.97 0.00 -1.83 1.61 -0.06 -1.26 -5.07 117.38 112.74 1j3s n GLN 42 Ca -0.15 0.00 -0.41 0.00 -2.00 0.00 0.00 57.00 54.44 1j3s n GLN 42 Cb 0.22 0.00 -0.01 0.00 -4.06 0.00 0.00 30.24 26.40 1j3s n GLN 42 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1j3s s ALA 43 N -1.81 3.59 1.00 1.69 0.00 -1.26 -5.00 121.76 119.96 1j3s s ALA 43 Ca 0.00 1.55 -0.06 0.00 0.00 0.00 0.00 51.96 53.44 1j3s s ALA 43 Cb 0.00 -3.60 0.09 0.00 0.00 0.00 0.00 23.12 19.60 1j3s s ALA 43 CO 0.00 -1.01 0.52 -0.35 0.00 0.00 0.00 175.76 174.92 1j3s n PRO 44 N 0.72 -0.51 -1.86 0.00 -0.04 -1.26 -4.05 135.00 128.00 1j3s n PRO 44 Ca 0.02 -0.80 -0.06 0.00 -0.04 0.00 0.00 63.50 62.61 1j3s n PRO 44 Cb 0.39 -0.53 -0.01 0.00 -0.04 0.00 0.00 33.50 33.30 1j3s n PRO 44 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1j3s n GLY 45 N 1.60 0.02 3.17 0.55 0.00 -1.26 -4.83 105.19 104.44 1j3s n GLY 45 Ca 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.07 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 -1.94 -1.31 -1.30 1.61 6.14 -1.26 -5.05 117.35 114.24 1j3s s TYR 46 Ca 0.00 1.56 -0.18 0.00 0.64 0.00 0.00 57.07 59.09 1j3s s TYR 46 Cb 0.00 0.44 0.03 0.00 0.42 0.00 0.00 41.96 42.85 1j3s s TYR 46 CO 0.00 -0.78 1.88 0.43 0.64 0.00 0.00 175.55 177.72 1j3s n SER 47 N 5.41 4.36 -3.58 4.32 7.64 -1.26 -4.84 113.62 125.68 1j3s n SER 47 Ca -0.04 -2.86 -0.11 0.00 1.01 0.00 0.00 58.87 56.87 1j3s n SER 47 Cb 0.50 -1.70 0.10 0.00 -1.01 0.00 0.00 64.21 62.11 1j3s n SER 47 CO 0.00 0.00 0.00 -1.22 -3.01 0.00 0.00 175.04 170.81 1j3s n TYR 48 N 8.54 -2.14 -1.55 1.43 4.02 -1.26 -4.42 117.16 121.77 1j3s n TYR 48 Ca 0.49 0.17 -0.14 0.00 -0.01 0.00 0.00 57.90 58.42 1j3s n TYR 48 Cb 0.44 -1.37 -0.09 0.00 -0.02 0.00 0.00 39.34 38.31 1j3s n TYR 48 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 176.86 176.10 1j3s n THR 49 N -3.98 0.00 -0.32 -0.72 -2.24 -1.26 -4.71 114.28 101.05 1j3s n THR 49 Ca 0.05 -0.41 0.18 0.00 -2.27 0.00 0.00 64.05 61.59 1j3s n THR 49 Cb 0.21 -1.85 0.38 0.00 -2.10 0.00 0.00 70.33 66.97 1j3s n THR 49 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1j3s h ALA 50 N 12.37 1.65 0.04 6.98 0.00 -1.89 -1.12 119.26 137.28 1j3s h ALA 50 Ca 0.00 0.18 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1j3s h ALA 50 Cb 1.01 0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.96 1j3s h ALA 50 CO 1.04 -0.45 -0.17 0.00 0.00 0.00 0.00 179.25 179.66 1j3s h ALA 51 N 1.79 -0.70 -0.96 0.00 0.00 -1.84 -0.51 119.26 117.04 1j3s h ALA 51 Ca 0.64 -0.04 0.31 0.00 0.00 0.00 0.00 54.91 55.82 1j3s h ALA 51 Cb 1.34 0.60 -0.16 0.00 0.00 0.00 0.00 17.79 19.57 1j3s h ALA 51 CO -0.59 -0.74 0.38 -0.91 0.00 0.00 0.00 179.25 177.39 1j3s h ASN 52 N -0.25 0.16 0.00 0.00 -0.26 -1.58 -1.45 115.58 112.21 1j3s h ASN 52 Ca -0.00 0.22 0.00 0.00 -0.56 0.00 0.00 56.30 55.96 1j3s h ASN 52 Cb 0.25 0.26 0.00 0.00 -1.06 0.00 0.00 38.32 37.77 1j3s h ASN 52 CO -0.10 -0.24 0.00 1.17 -1.06 0.00 0.00 177.43 177.20 1j3s n LYS 53 N -5.22 0.00 0.18 0.81 4.81 -0.21 -0.29 118.16 118.24 1j3s n LYS 53 Ca 0.29 0.77 0.13 0.00 -0.87 0.00 0.00 58.31 58.63 1j3s n LYS 53 Cb 0.93 -1.36 0.64 0.00 0.02 0.00 0.00 35.03 35.26 1j3s n LYS 53 CO 0.00 0.00 0.00 -2.95 1.17 0.00 0.00 177.40 175.62 1j3s h ASN 54 N 0.00 0.00 0.03 3.14 -1.07 -1.23 -2.15 115.58 114.29 1j3s h ASN 54 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.37 1j3s h ASN 54 Cb 0.00 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.25 1j3s h ASN 54 CO 0.00 0.00 0.00 1.17 0.07 0.00 0.00 177.43 178.67 1j3s n LYS 55 N -2.42 0.10 -3.82 4.14 3.00 0.60 -4.81 118.16 114.94 1j3s n LYS 55 Ca -0.00 0.58 -0.25 0.00 -0.00 0.00 0.00 58.31 58.64 1j3s n LYS 55 Cb 0.12 -1.81 0.01 0.00 0.00 0.00 0.00 35.03 33.35 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 -1.31 -0.36 3.38 3.14 0.00 -0.81 -4.94 105.19 104.30 1j3s n GLY 56 Ca -0.01 0.19 -0.35 0.00 0.00 0.00 0.00 46.02 45.85 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 -3.79 3.57 -0.32 -0.61 -1.16 -1.26 -5.07 121.20 112.55 1j3s s ILE 57 Ca 0.07 -0.44 -0.23 0.00 -0.51 0.00 0.00 60.65 59.54 1j3s s ILE 57 Cb -0.02 -2.60 0.00 0.00 0.61 0.00 0.00 42.46 40.45 1j3s s ILE 57 CO 0.86 0.44 0.77 -0.51 -2.81 0.00 0.00 174.94 173.69 1j3s s ILE 58 N 1.07 4.79 -0.66 2.00 -1.16 -1.26 -4.21 121.20 121.78 1j3s s ILE 58 Ca 0.01 1.06 -0.26 0.00 -0.51 0.00 0.00 60.65 60.95 1j3s s ILE 58 Cb -0.15 -4.15 -0.12 0.00 0.61 0.00 0.00 42.46 38.66 1j3s s ILE 58 CO 0.00 -0.29 2.44 0.79 -2.81 0.00 0.00 174.94 175.07 1j3s n TRP 59 N 6.23 1.18 -4.35 3.50 5.03 -1.26 -4.79 117.44 122.98 1j3s n TRP 59 Ca 0.03 0.11 -0.21 0.00 3.03 0.00 0.00 57.50 60.45 1j3s n TRP 59 Cb 0.48 -2.49 -0.04 0.00 -1.03 0.00 0.00 31.31 28.24 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 6.26 3.56 0.42 6.99 0.00 -1.26 -3.72 105.19 117.44 1j3s n GLY 60 Ca 0.45 -2.31 -0.16 0.00 0.00 0.00 0.00 46.02 44.00 1j3s n GLY 60 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1j3s h GLU 61 N 0.00 -1.01 -0.34 1.61 9.09 -1.99 -1.00 114.58 120.94 1j3s h GLU 61 Ca -0.28 0.07 -0.15 0.00 0.05 0.00 0.00 59.36 59.06 1j3s h GLU 61 Cb 0.87 0.23 -0.01 0.00 -1.65 0.00 0.00 28.75 28.19 1j3s h GLU 61 CO 0.45 -0.67 -0.37 -0.44 0.05 0.00 0.00 179.01 178.04 1j3s h ASP 62 N -1.26 0.85 -0.58 3.06 3.32 -1.97 -2.15 116.42 117.69 1j3s h ASP 62 Ca -0.11 -0.38 0.02 0.00 0.02 0.00 0.00 57.03 56.58 1j3s h ASP 62 Cb 0.81 -0.24 -0.03 0.00 0.22 0.00 0.00 39.33 40.09 1j3s h ASP 62 CO 0.18 1.13 0.39 0.71 -1.72 0.00 0.00 179.24 179.92 1j3s h THR 63 N 0.66 1.12 0.00 0.35 1.35 -1.86 -1.17 112.91 113.36 1j3s h THR 63 Ca 0.06 -0.26 -0.18 0.00 -0.55 0.00 0.00 66.41 65.48 1j3s h THR 63 Cb 0.93 0.30 -0.03 0.00 -1.73 0.00 0.00 68.15 67.63 1j3s h THR 63 CO 0.09 0.14 -0.87 0.25 -0.25 0.00 0.00 175.52 174.87 1j3s h LEU 64 N 0.75 0.00 -1.50 3.87 6.46 -0.98 -2.96 115.31 120.95 1j3s h LEU 64 Ca 0.22 0.00 0.04 0.00 -0.12 0.00 0.00 57.88 58.02 1j3s h LEU 64 Cb -0.03 0.00 -0.03 0.00 -0.73 0.00 0.00 40.66 39.87 1j3s h LEU 64 CO -0.05 0.87 0.38 -0.03 -0.62 0.00 0.00 178.44 178.99 1j3s h MET 65 N 0.00 0.62 0.11 1.25 4.05 -0.54 -1.00 114.93 119.41 1j3s h MET 65 Ca -0.01 -0.04 -0.01 0.00 -0.28 0.00 0.00 59.70 59.37 1j3s h MET 65 Cb 1.56 -0.14 0.00 0.00 -0.80 0.00 0.00 31.60 32.22 1j3s h MET 65 CO 0.11 0.41 -0.05 1.49 0.23 0.00 0.00 176.91 179.10 1j3s h GLU 66 N 0.64 -0.14 -1.00 0.39 4.81 -1.44 -1.08 114.58 116.76 1j3s h GLU 66 Ca 0.23 0.01 0.29 0.00 -0.13 0.00 0.00 59.36 59.76 1j3s h GLU 66 Cb 0.12 0.03 -0.04 0.00 0.63 0.00 0.00 28.75 29.50 1j3s h GLU 66 CO -0.06 0.03 0.78 -0.92 -0.73 0.00 0.00 179.01 178.11 1j3s h TYR 67 N -1.02 0.00 0.15 0.92 5.03 -1.40 0.15 116.97 120.80 1j3s h TYR 67 Ca -0.02 0.00 -0.35 0.00 2.58 0.00 0.00 58.73 60.94 1j3s h TYR 67 Cb 0.24 0.00 -0.01 0.00 1.55 0.00 0.00 36.73 38.51 1j3s h TYR 67 CO 0.03 0.00 -1.85 -0.07 -1.32 0.00 0.00 178.16 174.96 1j3s h LEU 68 N 0.00 0.49 -2.80 2.82 4.07 -1.23 -0.84 115.31 117.82 1j3s h LEU 68 Ca 0.47 -0.88 -0.00 0.00 0.08 0.00 0.00 57.88 57.55 1j3s h LEU 68 Cb 2.04 -0.16 -0.00 0.00 1.08 0.00 0.00 40.66 43.62 1j3s h LEU 68 CO -0.00 1.77 -0.00 -0.08 -1.08 0.00 0.00 178.44 179.04 1j3s h GLU 69 N 0.09 0.00 -0.54 1.13 4.81 0.59 -3.37 114.58 117.29 1j3s h GLU 69 Ca -0.37 0.00 0.05 0.00 -0.13 0.00 0.00 59.36 58.91 1j3s h GLU 69 Cb 2.06 0.00 -0.18 0.00 0.63 0.00 0.00 28.75 31.26 1j3s h GLU 69 CO 0.13 0.00 -0.25 -0.80 -0.73 0.00 0.00 179.01 177.36 1j3s s ASN 70 N -5.41 -0.83 0.04 1.04 0.02 -0.17 -5.03 114.94 104.60 1j3s s ASN 70 Ca -0.05 -0.44 -0.16 0.00 -1.02 0.00 0.00 52.86 51.19 1j3s s ASN 70 Cb 0.13 1.06 -0.26 0.00 0.02 0.00 0.00 41.25 42.21 1j3s s ASN 70 CO 0.45 -0.09 1.12 1.55 0.02 0.00 0.00 177.10 180.15 1j3s h PRO 71 N 6.02 0.58 0.01 -0.60 0.13 -1.31 -0.92 132.00 135.91 1j3s h PRO 71 Ca 0.00 -0.69 -0.20 0.00 -0.87 0.00 0.00 66.00 64.25 1j3s h PRO 71 Cb 1.21 0.21 -0.02 0.00 0.13 0.00 0.00 31.00 32.53 1j3s h PRO 71 CO -0.00 1.28 -0.91 -0.22 -0.23 0.00 0.00 178.00 177.92 1j3s h LYS 72 N 0.18 0.13 0.00 0.86 3.11 -1.84 -2.21 116.57 116.79 1j3s h LYS 72 Ca -0.14 -0.16 -0.15 0.00 -2.81 0.00 0.00 60.65 57.40 1j3s h LYS 72 Cb 1.66 0.05 -0.02 0.00 -1.00 0.00 0.00 32.23 32.92 1j3s h LYS 72 CO 0.19 0.95 -0.88 0.87 -2.81 0.00 0.00 179.45 177.76 1j3s h LYS 73 N 0.07 0.00 0.00 1.90 1.79 -1.96 -3.40 116.57 114.97 1j3s h LYS 73 Ca -0.04 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.43 1j3s h LYS 73 Cb 1.56 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.21 1j3s h LYS 73 CO 0.13 0.53 0.00 0.98 -1.08 0.00 0.00 179.45 180.01 1j3s n TYR 74 N -3.15 0.00 -3.29 -1.35 9.36 -0.35 -4.80 117.16 113.58 1j3s n TYR 74 Ca -0.02 0.00 -0.40 0.00 3.32 0.00 0.00 57.90 60.80 1j3s n TYR 74 Cb 0.81 -0.31 -0.08 0.00 -0.63 0.00 0.00 39.34 39.13 1j3s n TYR 74 CO 0.00 0.00 0.00 0.42 0.22 0.00 0.00 176.86 177.50 1j3s s ILE 75 N -0.78 5.10 -1.60 2.97 -1.09 -0.84 -4.96 121.20 120.00 1j3s s ILE 75 Ca 0.00 0.70 -0.10 0.00 -2.23 0.00 0.00 60.65 59.02 1j3s s ILE 75 Cb 0.00 -3.80 -0.07 0.00 -1.58 0.00 0.00 42.46 37.01 1j3s s ILE 75 CO 0.00 0.07 2.91 -0.81 -1.23 0.00 0.00 174.94 175.88 1j3s n PRO 76 N 5.49 3.76 0.00 2.79 -0.04 -1.26 -3.76 135.00 141.98 1j3s n PRO 76 Ca -0.06 -2.31 0.00 0.00 -0.04 0.00 0.00 63.50 61.10 1j3s n PRO 76 Cb 0.50 -2.80 0.00 0.00 -0.04 0.00 0.00 33.50 31.16 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 3.45 -0.03 3.62 0.55 0.00 -1.26 -4.64 105.19 106.88 1j3s n GLY 77 Ca 0.77 -0.08 -0.30 0.00 0.00 0.00 0.00 46.02 46.40 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 -1.83 0.00 -0.66 2.61 5.66 -1.25 -4.85 114.28 113.97 1j3s n THR 78 Ca 0.00 -0.10 0.01 0.00 -3.05 0.00 0.00 64.05 60.91 1j3s n THR 78 Cb 0.00 -0.99 0.01 0.00 -1.55 0.00 0.00 70.33 67.80 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 -4.37 1.35 -2.51 1.09 5.02 -1.26 -4.83 118.16 112.64 1j3s n LYS 79 Ca 0.10 -1.10 -0.43 0.00 -2.02 0.00 0.00 58.31 54.86 1j3s n LYS 79 Cb 0.52 -0.78 -0.02 0.00 -0.02 0.00 0.00 35.03 34.73 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 -0.62 3.89 -0.40 1.97 0.23 -1.26 -4.86 119.30 118.26 1j3s s MET 80 Ca 0.02 1.04 0.01 0.00 -1.03 0.00 0.00 55.69 55.74 1j3s s MET 80 Cb 0.02 -3.86 0.45 0.00 -1.53 0.00 0.00 34.83 29.91 1j3s s MET 80 CO 0.00 -1.15 1.81 1.51 -2.03 0.00 0.00 175.02 175.17 1j3s n ILE 81 N 6.31 2.87 0.10 3.16 3.06 -1.26 -4.48 119.36 129.13 1j3s n ILE 81 Ca 0.14 -1.76 0.06 0.00 -2.50 0.00 0.00 62.75 58.69 1j3s n ILE 81 Cb 0.47 -0.82 0.52 0.00 0.54 0.00 0.00 39.64 40.35 1j3s n ILE 81 CO 0.00 0.00 0.00 0.15 -2.50 0.00 0.00 176.55 174.20 1j3s h PHE 82 N 1.11 0.29 0.00 9.51 3.57 -1.98 -3.43 116.94 126.00 1j3s h PHE 82 Ca 0.48 0.01 -0.36 0.00 3.53 0.00 0.00 57.97 61.63 1j3s h PHE 82 Cb 1.88 -0.10 -0.04 0.00 2.79 0.00 0.00 35.95 40.48 1j3s h PHE 82 CO 1.19 0.18 0.92 1.33 -2.23 0.00 0.00 178.31 179.69 1j3s n VAL 83 N -4.50 0.00 -1.73 1.41 0.24 -1.26 -4.58 118.33 107.91 1j3s n VAL 83 Ca 0.01 0.00 -0.03 0.00 -2.04 0.00 0.00 64.34 62.28 1j3s n VAL 83 Cb 0.10 -0.29 -0.03 0.00 -1.47 0.00 0.00 33.84 32.15 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 4.03 0.07 3.64 7.63 0.00 -1.26 -5.14 105.19 114.16 1j3s n GLY 84 Ca 0.36 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 46.06 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 3.87 -0.20 -0.61 1.01 -1.26 -5.01 121.20 118.99 1j3s s ILE 85 Ca 0.00 -0.77 0.20 0.00 0.00 0.00 0.00 60.65 60.08 1j3s s ILE 85 Cb 0.00 -2.73 0.44 0.00 0.01 0.00 0.00 42.46 40.18 1j3s s ILE 85 CO 0.00 0.33 1.19 0.29 0.00 0.00 0.00 174.94 176.75 1j3s n LYS 86 N 1.31 1.15 -4.10 2.79 5.02 -1.26 -5.09 118.16 117.98 1j3s n LYS 86 Ca -0.14 -2.59 -0.16 0.00 -2.02 0.00 0.00 58.31 53.40 1j3s n LYS 86 Cb 0.52 -0.74 -0.15 0.00 -0.02 0.00 0.00 35.03 34.65 1j3s n LYS 86 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 1j3s s LYS 87 N -1.99 0.39 0.08 1.97 -0.14 -1.26 -5.03 119.74 113.75 1j3s s LYS 87 Ca 0.23 -0.14 -0.10 0.00 -1.36 0.00 0.00 55.97 54.61 1j3s s LYS 87 Cb 0.33 -0.39 -0.24 0.00 -1.68 0.00 0.00 37.83 35.85 1j3s s LYS 87 CO -0.08 0.06 1.16 0.87 -0.76 0.00 0.00 175.35 176.61 1j3s h LYS 88 N 6.22 0.48 0.00 1.68 1.57 -2.00 -2.94 116.57 121.59 1j3s h LYS 88 Ca -0.30 -0.65 -0.01 0.00 -1.87 0.00 0.00 60.65 57.82 1j3s h LYS 88 Cb 1.19 0.21 -0.00 0.00 0.08 0.00 0.00 32.23 33.71 1j3s h LYS 88 CO 0.50 1.27 -0.05 1.05 -0.57 0.00 0.00 179.45 181.65 1j3s h GLU 89 N 0.21 0.00 0.00 3.15 4.11 -1.99 -1.94 114.58 118.12 1j3s h GLU 89 Ca -0.15 0.00 -0.00 0.00 0.07 0.00 0.00 59.36 59.28 1j3s h GLU 89 Cb 1.85 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 31.10 1j3s h GLU 89 CO 0.21 0.05 -0.06 1.49 0.07 0.00 0.00 179.01 180.77 1j3s h GLU 90 N 0.00 0.00 -0.67 1.06 4.81 -1.97 -2.75 114.58 115.06 1j3s h GLU 90 Ca -0.00 0.00 0.19 0.00 -0.13 0.00 0.00 59.36 59.42 1j3s h GLU 90 Cb 0.29 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.65 1j3s h GLU 90 CO 0.01 0.06 0.48 0.07 -0.73 0.00 0.00 179.01 178.90 1j3s h ARG 91 N -1.00 0.02 0.12 1.92 -0.00 -1.48 -1.10 114.38 112.86 1j3s h ARG 91 Ca -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 59.98 59.97 1j3s h ARG 91 Cb 0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 29.97 30.08 1j3s h ARG 91 CO -0.00 0.01 -0.06 0.00 -0.00 0.00 0.00 179.97 179.92 1j3s h ALA 92 N 1.66 -0.16 -0.02 0.08 0.00 -1.44 -2.79 119.26 116.59 1j3s h ALA 92 Ca 0.32 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1j3s h ALA 92 Cb 1.27 0.06 -0.00 0.00 0.00 0.00 0.00 17.79 19.12 1j3s h ALA 92 CO -0.01 -0.31 0.05 -0.44 0.00 0.00 0.00 179.25 178.53 1j3s h ASP 93 N -0.72 0.00 0.32 0.00 3.32 -0.95 -1.66 116.42 116.74 1j3s h ASP 93 Ca -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.02 1j3s h ASP 93 Cb 0.53 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.09 1j3s h ASP 93 CO 0.03 0.00 -0.16 -0.07 -1.72 0.00 0.00 179.24 177.32 1j3s h LEU 94 N 0.00 -0.37 -1.15 1.55 3.38 -1.08 -2.15 115.31 115.49 1j3s h LEU 94 Ca 0.01 -0.10 0.07 0.00 0.09 0.00 0.00 57.88 57.94 1j3s h LEU 94 Cb 0.10 0.10 -0.06 0.00 0.09 0.00 0.00 40.66 40.88 1j3s h LEU 94 CO -0.00 0.10 0.59 0.40 0.09 0.00 0.00 178.44 179.62 1j3s h ILE 95 N -1.04 1.05 -0.17 1.22 1.08 -1.21 -1.76 117.51 116.68 1j3s h ILE 95 Ca -0.04 -0.35 0.00 0.00 -0.39 0.00 0.00 64.86 64.08 1j3s h ILE 95 Cb 0.45 -0.05 -0.01 0.00 -3.07 0.00 0.00 36.82 34.14 1j3s h ILE 95 CO 0.07 0.18 0.11 0.00 -0.69 0.00 0.00 178.15 177.82 1j3s h ALA 96 N 1.51 0.21 -0.44 1.87 0.00 -1.35 0.40 119.26 121.48 1j3s h ALA 96 Ca 0.39 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.26 1j3s h ALA 96 Cb 0.22 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1j3s h ALA 96 CO -0.15 -0.29 0.18 -0.92 0.00 0.00 0.00 179.25 178.07 1j3s h TYR 97 N 0.21 0.62 0.00 0.00 3.20 -0.68 -0.74 116.97 119.57 1j3s h TYR 97 Ca 0.06 -0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.91 1j3s h TYR 97 Cb 0.00 -0.19 0.00 0.00 1.54 0.00 0.00 36.73 38.08 1j3s h TYR 97 CO -0.06 0.48 -0.22 1.28 -1.64 0.00 0.00 178.16 178.00 1j3s n LEU 98 N -4.37 0.59 -0.05 2.82 7.99 -0.73 -1.54 117.00 121.71 1j3s n LEU 98 Ca 0.03 0.41 0.11 0.00 -0.01 0.00 0.00 56.01 56.55 1j3s n LEU 98 Cb 0.15 -0.31 0.08 0.00 -0.11 0.00 0.00 43.42 43.23 1j3s n LEU 98 CO 0.37 -0.08 0.24 1.17 -1.51 0.00 0.00 177.39 177.58 1j3s n LYS 99 N -1.99 0.14 -0.02 3.23 0.00 0.14 -3.63 118.16 116.03 1j3s n LYS 99 Ca 0.05 -0.10 -0.05 0.00 0.00 0.00 0.00 58.31 58.21 1j3s n LYS 99 Cb 0.40 -1.50 -0.02 0.00 0.00 0.00 0.00 35.03 33.92 1j3s n LYS 99 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 1j3s n LYS 100 N -1.35 0.12 0.15 1.64 4.81 -0.51 -3.86 118.16 119.16 1j3s n LYS 100 Ca 0.06 0.05 0.02 0.00 -0.87 0.00 0.00 58.31 57.57 1j3s n LYS 100 Cb 0.34 -0.70 0.38 0.00 0.02 0.00 0.00 35.03 35.07 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 -0.20 1.45 -0.64 3.14 0.00 -1.50 -3.18 119.26 118.33 1j3s h ALA 101 Ca -0.11 -0.27 -0.42 0.00 0.00 0.00 0.00 54.91 54.11 1j3s h ALA 101 Cb 0.93 -0.07 -0.42 0.00 0.00 0.00 0.00 17.79 18.24 1j3s h ALA 101 CO -0.07 0.40 -0.95 0.25 0.00 0.00 0.00 179.25 178.88 1j3s n THR 102 N -4.20 1.98 0.00 0.00 -2.24 -1.24 -4.81 114.28 103.77 1j3s n THR 102 Ca -0.01 -3.68 0.00 0.00 -2.27 0.00 0.00 64.05 58.08 1j3s n THR 102 Cb 0.33 -0.11 0.00 0.00 -2.10 0.00 0.00 70.33 68.45 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 -0.65 0.00 -0.53 3.42 2.85 -1.20 -4.74 115.26 114.41 1j3s n ASN 103 Ca 0.28 0.00 0.14 0.00 -0.11 0.00 0.00 54.58 54.89 1j3s n ASN 103 Cb 0.89 0.00 0.48 0.00 1.24 0.00 0.00 39.78 42.39 1j3s n ASN 103 CO 0.00 0.00 0.00 -1.84 -2.11 0.00 0.00 177.26 173.31