#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 -0.04 -0.27 1.61 1.11 -1.26 -5.07 116.67 112.75 1j3s s ASP 2 Ca 0.00 -0.92 -0.13 0.00 0.18 0.00 0.00 52.55 51.67 1j3s s ASP 2 Cb 0.00 0.74 -0.13 0.00 1.07 0.00 0.00 42.92 44.60 1j3s s ASP 2 CO 0.00 -1.43 -0.29 0.52 1.18 0.00 0.00 175.17 175.15 1j3s n VAL 3 N -0.48 1.53 0.41 -1.27 0.31 -1.26 -3.70 118.33 113.87 1j3s n VAL 3 Ca -0.05 -0.37 0.08 0.00 -0.01 0.00 0.00 64.34 64.00 1j3s n VAL 3 Cb 0.60 -1.86 0.36 0.00 -0.91 0.00 0.00 33.84 32.03 1j3s n VAL 3 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 1j3s n GLU 4 N -4.19 0.07 -0.09 5.55 -0.58 -1.26 -2.64 120.64 117.50 1j3s n GLU 4 Ca -0.52 0.35 -0.17 0.00 -0.42 0.00 0.00 57.16 56.40 1j3s n GLU 4 Cb 0.88 -1.65 -0.09 0.00 -0.57 0.00 0.00 31.44 30.01 1j3s n GLU 4 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 1j3s h LYS 5 N 0.00 0.00 -0.69 3.49 1.79 -1.97 -3.36 116.57 115.83 1j3s h LYS 5 Ca 0.00 0.00 0.10 0.00 -2.18 0.00 0.00 60.65 58.57 1j3s h LYS 5 Cb 0.26 0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 30.86 1j3s h LYS 5 CO 0.00 0.75 0.45 0.78 -1.08 0.00 0.00 179.45 180.36 1j3s h GLY 6 N -1.00 0.75 0.11 3.86 0.00 -1.62 -0.88 103.07 104.29 1j3s h GLY 6 Ca -0.22 -0.21 0.17 0.00 0.00 0.00 0.00 47.33 47.06 1j3s h GLY 6 CO -0.14 0.12 0.46 1.70 0.00 0.00 0.00 176.54 178.68 1j3s h LYS 7 N 0.52 0.58 0.00 4.80 3.64 -1.65 0.31 116.57 124.76 1j3s h LYS 7 Ca 0.32 -0.03 -0.10 0.00 -1.27 0.00 0.00 60.65 59.57 1j3s h LYS 7 Cb 0.55 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 32.23 1j3s h LYS 7 CO -0.10 0.38 -0.47 -0.22 -2.27 0.00 0.00 179.45 176.77 1j3s h LYS 8 N 0.60 0.00 0.52 1.90 3.64 -1.32 -1.98 116.57 119.93 1j3s h LYS 8 Ca 0.51 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.86 1j3s h LYS 8 Cb 0.79 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 32.62 1j3s h LYS 8 CO -0.40 0.47 -0.25 0.82 -2.27 0.00 0.00 179.45 177.82 1j3s h ILE 9 N 0.00 0.00 -0.81 2.00 2.04 -0.10 0.10 117.51 120.74 1j3s h ILE 9 Ca -0.00 -0.25 -0.04 0.00 1.00 0.00 0.00 64.86 65.57 1j3s h ILE 9 Cb 1.21 0.00 -0.04 0.00 -0.74 0.00 0.00 36.82 37.26 1j3s h ILE 9 CO 0.06 0.00 0.36 0.15 0.00 0.00 0.00 178.15 178.72 1j3s h PHE 10 N -0.94 1.20 0.00 1.37 3.04 -1.42 0.57 116.94 120.76 1j3s h PHE 10 Ca -0.07 -0.07 0.00 0.00 3.98 0.00 0.00 57.97 61.81 1j3s h PHE 10 Cb 0.53 -0.37 0.00 0.00 2.56 0.00 0.00 35.95 38.68 1j3s h PHE 10 CO 0.04 0.89 0.00 -0.89 -2.02 0.00 0.00 178.31 176.32 1j3s n ILE 11 N -4.31 0.91 0.01 1.41 5.41 -0.74 -1.44 119.36 120.62 1j3s n ILE 11 Ca 0.08 0.40 0.01 0.00 1.00 0.00 0.00 62.75 64.23 1j3s n ILE 11 Cb 0.16 -1.36 0.01 0.00 -0.71 0.00 0.00 39.64 37.74 1j3s n ILE 11 CO 0.00 0.00 0.00 0.80 0.00 0.00 0.00 176.55 177.35 1j3s n MET 12 N -2.23 1.13 0.03 0.38 1.56 0.36 -4.43 117.12 113.92 1j3s n MET 12 Ca 0.01 -1.08 0.00 0.00 -0.27 0.00 0.00 57.70 56.36 1j3s n MET 12 Cb 0.16 -1.02 0.00 0.00 2.15 0.00 0.00 33.22 34.51 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 -0.18 0.00 -1.62 2.12 3.00 0.18 -4.85 118.16 116.81 1j3s n LYS 13 Ca 0.01 0.00 -0.21 0.00 -0.00 0.00 0.00 58.31 58.11 1j3s n LYS 13 Cb 0.15 -0.28 0.07 0.00 0.00 0.00 0.00 35.03 34.98 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 -0.84 2.01 -0.13 0.00 2.88 -0.52 -2.20 113.62 114.83 1j3s n SER 15 Ca 0.44 -1.77 -0.25 0.00 -1.33 0.00 0.00 58.87 55.96 1j3s n SER 15 Cb 0.90 -0.13 -0.10 0.00 -0.75 0.00 0.00 64.21 64.13 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 0.55 0.60 -0.02 -1.46 6.02 -1.26 -4.40 117.38 117.41 1j3s n GLN 16 Ca 0.17 0.22 -0.08 0.00 -0.01 0.00 0.00 57.00 57.30 1j3s n GLN 16 Cb 0.39 -1.48 -0.14 0.00 1.02 0.00 0.00 30.24 30.03 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 -2.63 3.58 -0.75 0.00 3.76 -0.93 -0.52 115.29 117.79 1j3s s HIS 18 Ca -0.05 -3.04 -0.24 0.00 -0.15 0.00 0.00 55.06 51.59 1j3s s HIS 18 Cb 0.08 -3.04 0.06 0.00 1.11 0.00 0.00 32.58 30.79 1j3s s HIS 18 CO 0.82 -0.72 1.13 0.95 -0.85 0.00 0.00 174.74 176.07 1j3s s THR 19 N -0.87 4.14 -1.04 1.30 -4.23 -1.26 -4.31 115.64 109.36 1j3s s THR 19 Ca 0.22 -0.29 0.05 0.00 -1.18 0.00 0.00 61.69 60.49 1j3s s THR 19 Cb -0.13 -4.80 0.23 0.00 1.34 0.00 0.00 72.50 69.13 1j3s s THR 19 CO -0.09 -1.64 0.92 1.33 -0.54 0.00 0.00 174.62 174.61 1j3s n VAL 20 N 6.11 0.69 -2.35 2.29 0.24 -1.26 -3.69 118.33 120.36 1j3s n VAL 20 Ca 0.05 -0.38 -0.01 0.00 -2.04 0.00 0.00 64.34 61.96 1j3s n VAL 20 Cb 0.47 -0.31 -0.00 0.00 -1.47 0.00 0.00 33.84 32.53 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 0.17 0.25 0.00 7.34 0.28 -1.26 -4.83 120.64 122.59 1j3s n GLU 21 Ca 0.08 -1.69 0.00 0.00 -0.16 0.00 0.00 57.16 55.39 1j3s n GLU 21 Cb 0.45 0.08 0.00 0.00 1.43 0.00 0.00 31.44 33.40 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 0.06 0.00 0.00 3.44 4.81 -1.24 -5.03 118.16 120.20 1j3s n LYS 22 Ca -0.09 0.02 0.00 0.00 -0.87 0.00 0.00 58.31 57.37 1j3s n LYS 22 Cb 0.93 -0.21 0.00 0.00 0.02 0.00 0.00 35.03 35.77 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 2.22 -0.39 2.69 3.14 0.00 -1.26 -4.92 105.19 106.67 1j3s n GLY 23 Ca 0.00 0.20 -0.13 0.00 0.00 0.00 0.00 46.02 46.08 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 1.27 3.65 -0.02 0.00 -1.26 -4.93 105.19 103.90 1j3s n GLY 24 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 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 -3.11 4.05 -0.40 1.61 2.20 -1.26 -5.00 119.74 117.84 1j3s s LYS 25 Ca 0.00 -0.27 0.03 0.00 -0.36 0.00 0.00 55.97 55.37 1j3s s LYS 25 Cb 0.00 -3.56 0.11 0.00 -1.51 0.00 0.00 37.83 32.87 1j3s s LYS 25 CO 0.00 0.01 0.15 -3.38 -0.36 0.00 0.00 175.35 171.77 1j3s s HIS 26 N 1.21 2.79 0.00 4.03 -3.43 -1.26 -4.77 115.29 113.86 1j3s s HIS 26 Ca 0.08 -2.64 0.00 0.00 -0.80 0.00 0.00 55.06 51.69 1j3s s HIS 26 Cb -0.14 -2.41 0.00 0.00 -1.43 0.00 0.00 32.58 28.60 1j3s s HIS 26 CO 0.06 -0.85 0.00 1.17 -2.00 0.00 0.00 174.74 173.12 1j3s n LYS 27 N 3.96 0.00 -0.04 -0.38 4.81 -1.26 -4.80 118.16 120.45 1j3s n LYS 27 Ca 0.04 0.28 -0.01 0.00 -0.87 0.00 0.00 58.31 57.74 1j3s n LYS 27 Cb 0.38 -0.75 -0.00 0.00 0.02 0.00 0.00 35.03 34.67 1j3s n LYS 27 CO 0.00 0.00 0.00 1.15 1.17 0.00 0.00 177.40 179.72 1j3s h THR 28 N 0.00 0.00 -3.54 3.15 2.02 -1.90 -3.47 112.91 109.16 1j3s h THR 28 Ca 0.00 -0.69 -0.51 0.00 0.77 0.00 0.00 66.41 65.98 1j3s h THR 28 Cb 0.00 0.00 -0.02 0.00 -1.74 0.00 0.00 68.15 66.39 1j3s h THR 28 CO 0.00 0.00 0.00 -0.83 0.37 0.00 0.00 175.52 175.06 1j3s s GLY 29 N -3.37 2.12 0.22 2.16 0.00 0.32 -5.02 107.32 103.75 1j3s s GLY 29 Ca -0.05 -0.22 -0.30 0.00 0.00 0.00 0.00 44.72 44.15 1j3s s GLY 29 CO 0.07 -0.06 1.40 2.56 0.00 0.00 0.00 173.10 177.08 1j3s s PRO 30 N -3.28 4.30 -0.56 2.90 0.04 -1.26 -4.62 135.00 132.52 1j3s s PRO 30 Ca 0.50 2.22 -0.30 0.00 0.04 0.00 0.00 61.00 63.46 1j3s s PRO 30 Cb -0.11 -3.14 -0.12 0.00 0.04 0.00 0.00 34.50 31.17 1j3s s PRO 30 CO 0.25 -0.38 2.42 -1.71 0.04 0.00 0.00 177.00 177.62 1j3s n ASN 31 N 2.59 1.85 -2.32 6.66 2.85 -1.26 -4.72 115.26 120.90 1j3s n ASN 31 Ca 0.07 -0.08 -0.20 0.00 -0.11 0.00 0.00 54.58 54.26 1j3s n ASN 31 Cb 0.41 -1.35 -0.12 0.00 1.24 0.00 0.00 39.78 39.96 1j3s n ASN 31 CO 0.00 0.00 0.00 0.18 -2.11 0.00 0.00 177.26 175.33 1j3s n LEU 32 N 12.94 6.04 -0.09 1.20 4.32 -1.26 -4.28 117.00 135.86 1j3s n LEU 32 Ca 0.45 -3.60 0.12 0.00 -0.02 0.00 0.00 56.01 52.95 1j3s n LEU 32 Cb 0.34 -1.39 0.16 0.00 -1.62 0.00 0.00 43.42 40.91 1j3s n LEU 32 CO 0.77 1.76 0.35 1.57 -1.22 0.00 0.00 177.39 180.63 1j3s n HIS 33 N 2.18 0.00 -2.03 -1.77 -0.00 -1.26 -4.45 115.22 107.90 1j3s n HIS 33 Ca 0.49 0.00 -0.06 0.00 0.46 0.00 0.00 57.72 58.61 1j3s n HIS 33 Cb 0.73 -0.14 -0.04 0.00 -0.12 0.00 0.00 29.99 30.41 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 1.46 0.54 0.36 1.57 0.00 -1.26 -4.48 105.19 103.39 1j3s n GLY 34 Ca 0.07 -0.02 0.18 0.00 0.00 0.00 0.00 46.02 46.25 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 0.10 0.00 -8.96 0.99 5.85 -1.82 -3.32 115.31 108.14 1j3s h LEU 35 Ca -0.50 0.00 -0.57 0.00 0.84 0.00 0.00 57.88 57.65 1j3s h LEU 35 Cb 1.31 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.31 1j3s h LEU 35 CO -0.25 0.00 1.08 -0.36 -0.34 0.00 0.00 178.44 178.57 1j3s s PHE 36 N -4.85 2.31 0.00 1.25 0.40 -1.26 -2.55 117.98 113.27 1j3s s PHE 36 Ca -0.05 0.67 0.00 0.00 -0.60 0.00 0.00 56.93 56.96 1j3s s PHE 36 Cb 0.18 -4.02 0.00 0.00 0.51 0.00 0.00 43.02 39.69 1j3s s PHE 36 CO 0.65 -2.41 0.00 0.41 0.70 0.00 0.00 175.22 174.57 1j3s n GLY 37 N 4.67 3.42 3.78 4.36 0.00 -1.15 -4.96 105.19 115.32 1j3s n GLY 37 Ca 0.17 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.84 1j3s n GLY 37 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1j3s s ARG 38 N -0.98 3.60 0.72 1.61 1.70 -1.06 -4.95 118.95 119.58 1j3s s ARG 38 Ca 0.00 -0.22 -0.09 0.00 -0.47 0.00 0.00 55.73 54.94 1j3s s ARG 38 Cb 0.00 -3.18 0.04 0.00 -0.57 0.00 0.00 34.95 31.25 1j3s s ARG 38 CO 0.00 0.60 1.07 0.21 -1.08 0.00 0.00 175.30 176.10 1j3s s LYS 39 N -0.53 2.44 1.04 3.89 2.20 -1.26 -3.83 119.74 123.69 1j3s s LYS 39 Ca 0.12 0.10 -0.12 0.00 -0.36 0.00 0.00 55.97 55.71 1j3s s LYS 39 Cb -0.12 -2.08 0.21 0.00 -1.51 0.00 0.00 37.83 34.34 1j3s s LYS 39 CO 0.02 -1.19 1.08 0.99 -0.36 0.00 0.00 175.35 175.89 1j3s s THR 40 N -3.33 2.11 -0.19 3.43 2.01 -1.26 -4.56 115.64 113.85 1j3s s THR 40 Ca 0.59 0.04 -0.04 0.00 0.31 0.00 0.00 61.69 62.58 1j3s s THR 40 Cb -0.11 -2.12 0.02 0.00 0.01 0.00 0.00 72.50 70.30 1j3s s THR 40 CO 0.48 -0.05 0.08 0.61 -0.69 0.00 0.00 174.62 175.06 1j3s n GLY 41 N 0.37 -4.28 1.66 4.40 0.00 -1.26 -4.74 105.19 101.34 1j3s n GLY 41 Ca 0.07 0.72 0.00 0.00 0.00 0.00 0.00 46.02 46.81 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 0.85 0.00 -1.83 1.61 -0.06 -1.26 -5.09 117.38 111.60 1j3s n GLN 42 Ca -0.14 0.00 -0.38 0.00 -2.00 0.00 0.00 57.00 54.47 1j3s n GLN 42 Cb 0.22 -0.05 0.04 0.00 -4.06 0.00 0.00 30.24 26.39 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 -1.83 2.83 -0.09 1.69 0.00 -1.26 -4.96 121.76 118.14 1j3s s ALA 43 Ca 0.00 1.29 -0.02 0.00 0.00 0.00 0.00 51.96 53.23 1j3s s ALA 43 Cb 0.00 -3.55 -0.01 0.00 0.00 0.00 0.00 23.12 19.56 1j3s s ALA 43 CO 0.00 -1.31 0.10 -1.00 0.00 0.00 0.00 175.76 173.55 1j3s h PRO 44 N 1.51 -0.08 -2.21 0.00 0.13 -2.03 -3.35 132.00 125.96 1j3s h PRO 44 Ca -0.51 0.01 -0.47 0.00 -0.87 0.00 0.00 66.00 64.16 1j3s h PRO 44 Cb 1.29 0.02 -0.11 0.00 0.13 0.00 0.00 31.00 32.33 1j3s h PRO 44 CO 0.57 -0.05 0.87 0.41 -0.23 0.00 0.00 178.00 179.57 1j3s n GLY 45 N 1.57 4.08 3.57 1.56 0.00 -1.26 -4.74 105.19 109.97 1j3s n GLY 45 Ca -0.01 -1.67 -0.00 0.00 0.00 0.00 0.00 46.02 44.34 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 -0.38 -1.39 -1.38 1.61 6.14 -1.26 -5.05 117.35 115.64 1j3s s TYR 46 Ca 0.62 2.25 -0.13 0.00 0.64 0.00 0.00 57.07 60.45 1j3s s TYR 46 Cb 0.31 0.77 0.09 0.00 0.42 0.00 0.00 41.96 43.55 1j3s s TYR 46 CO -0.12 -0.70 2.06 0.45 0.64 0.00 0.00 175.55 177.88 1j3s n SER 47 N 5.45 4.37 -3.76 4.32 2.88 -1.26 -4.68 113.62 120.93 1j3s n SER 47 Ca -0.10 -2.94 -0.15 0.00 -1.33 0.00 0.00 58.87 54.35 1j3s n SER 47 Cb 0.49 -1.60 0.07 0.00 -0.75 0.00 0.00 64.21 62.42 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 5.51 -1.69 -1.55 0.66 4.02 -1.26 -4.42 117.16 118.43 1j3s n TYR 48 Ca 0.47 0.39 -0.14 0.00 -0.01 0.00 0.00 57.90 58.62 1j3s n TYR 48 Cb 0.39 -1.39 -0.09 0.00 -0.02 0.00 0.00 39.34 38.23 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 -3.68 0.00 -0.34 -0.72 -1.04 -1.26 -4.71 114.28 102.53 1j3s n THR 49 Ca 0.02 -0.44 0.12 0.00 -2.04 0.00 0.00 64.05 61.72 1j3s n THR 49 Cb 0.29 -1.86 0.31 0.00 -1.82 0.00 0.00 70.33 67.26 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 12.43 1.60 -0.75 2.41 0.00 -1.92 -2.35 119.26 130.68 1j3s h ALA 50 Ca 0.00 0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1j3s h ALA 50 Cb 1.01 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.75 1j3s h ALA 50 CO 1.04 -0.10 0.00 0.00 0.00 0.00 0.00 179.25 180.19 1j3s n ALA 51 N -2.35 -0.23 -0.31 0.00 0.00 -1.26 -1.55 120.51 114.81 1j3s n ALA 51 Ca 0.23 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.73 1j3s n ALA 51 Cb 0.57 0.16 0.15 0.00 0.00 0.00 0.00 19.45 20.33 1j3s n ALA 51 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1j3s n ASN 52 N -1.95 -0.27 -0.13 0.00 5.03 -0.97 0.37 115.26 117.34 1j3s n ASN 52 Ca 0.00 1.48 -0.04 0.00 0.87 0.00 0.00 54.58 56.89 1j3s n ASN 52 Cb 0.00 -0.46 0.04 0.00 -1.02 0.00 0.00 39.78 38.34 1j3s n ASN 52 CO 0.00 0.00 0.00 0.50 -1.83 0.00 0.00 177.26 175.93 1j3s h LYS 53 N 0.00 0.15 -0.33 3.52 3.11 -0.91 -2.38 116.57 119.72 1j3s h LYS 53 Ca 0.43 -0.01 -0.04 0.00 -2.81 0.00 0.00 60.65 58.23 1j3s h LYS 53 Cb 0.71 -0.03 -0.01 0.00 -1.00 0.00 0.00 32.23 31.89 1j3s h LYS 53 CO -0.87 0.10 0.06 -0.91 -2.81 0.00 0.00 179.45 175.02 1j3s h ASN 54 N 0.16 0.52 -0.10 4.20 2.35 0.98 -2.21 115.58 121.47 1j3s h ASN 54 Ca 0.21 -0.25 0.03 0.00 -0.55 0.00 0.00 56.30 55.74 1j3s h ASN 54 Cb 0.29 -0.14 -0.00 0.00 0.05 0.00 0.00 38.32 38.51 1j3s h ASN 54 CO -0.32 0.64 0.52 0.50 -1.65 0.00 0.00 177.43 177.13 1j3s h LYS 55 N 0.38 0.00 -3.18 0.81 1.63 -0.78 -3.44 116.57 111.99 1j3s h LYS 55 Ca 0.10 0.00 -0.15 0.00 -0.85 0.00 0.00 60.65 59.75 1j3s h LYS 55 Cb 0.34 0.00 0.06 0.00 -0.60 0.00 0.00 32.23 32.03 1j3s h LYS 55 CO 0.01 0.00 -0.29 0.41 -3.45 0.00 0.00 179.45 176.12 1j3s n GLY 56 N -1.34 0.25 3.84 5.01 0.00 -0.83 -5.02 105.19 107.11 1j3s n GLY 56 Ca 0.01 -0.28 -0.37 0.00 0.00 0.00 0.00 46.02 45.39 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 -3.14 5.44 -0.34 -0.61 -1.16 -1.24 -5.07 121.20 115.10 1j3s s ILE 57 Ca 0.15 0.27 -0.14 0.00 -0.51 0.00 0.00 60.65 60.41 1j3s s ILE 57 Cb -0.06 -3.45 -0.02 0.00 0.61 0.00 0.00 42.46 39.54 1j3s s ILE 57 CO 0.30 0.57 0.30 -0.51 -2.81 0.00 0.00 174.94 172.79 1j3s s ILE 58 N -0.68 5.23 -0.21 2.00 1.10 -1.26 -4.21 121.20 123.17 1j3s s ILE 58 Ca 0.14 -0.06 -0.29 0.00 -0.51 0.00 0.00 60.65 59.94 1j3s s ILE 58 Cb -0.12 -3.76 -0.06 0.00 0.15 0.00 0.00 42.46 38.67 1j3s s ILE 58 CO 0.03 -0.04 2.20 0.79 -2.11 0.00 0.00 174.94 175.81 1j3s n TRP 59 N 5.24 1.98 -2.87 3.50 5.03 -1.25 -4.79 117.44 124.28 1j3s n TRP 59 Ca -0.11 -0.11 0.00 0.00 3.03 0.00 0.00 57.50 60.31 1j3s n TRP 59 Cb 0.50 -2.72 0.00 0.00 -1.03 0.00 0.00 31.31 28.06 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 5.72 5.63 0.00 6.99 0.00 -1.26 -2.93 105.19 119.33 1j3s n GLY 60 Ca 0.30 -1.50 0.00 0.00 0.00 0.00 0.00 46.02 44.82 1j3s n GLY 60 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1j3s n GLU 61 N 0.00 0.00 -0.18 1.61 2.13 -1.26 -2.47 120.64 120.47 1j3s n GLU 61 Ca 0.00 0.29 0.01 0.00 0.66 0.00 0.00 57.16 58.12 1j3s n GLU 61 Cb 0.00 -0.90 0.27 0.00 0.27 0.00 0.00 31.44 31.08 1j3s n GLU 61 CO 0.00 0.00 0.00 0.22 -0.41 0.00 0.00 177.13 176.94 1j3s h ASP 62 N 0.00 0.80 -0.52 4.31 1.82 -1.99 -1.69 116.42 119.15 1j3s h ASP 62 Ca 0.00 -0.02 0.02 0.00 -0.39 0.00 0.00 57.03 56.63 1j3s h ASP 62 Cb 0.00 -0.20 -0.03 0.00 0.68 0.00 0.00 39.33 39.78 1j3s h ASP 62 CO 0.00 0.58 0.33 0.71 -1.61 0.00 0.00 179.24 179.25 1j3s h THR 63 N 0.95 1.09 0.00 2.25 1.35 -1.88 -0.64 112.91 116.03 1j3s h THR 63 Ca 0.25 -0.23 -0.05 0.00 -0.55 0.00 0.00 66.41 65.84 1j3s h THR 63 Cb -0.11 0.37 -0.01 0.00 -1.73 0.00 0.00 68.15 66.68 1j3s h THR 63 CO -0.05 0.12 -0.22 0.25 -0.25 0.00 0.00 175.52 175.36 1j3s h LEU 64 N 0.67 0.00 -0.53 3.87 6.46 -1.08 -2.86 115.31 121.83 1j3s h LEU 64 Ca 0.20 0.00 0.01 0.00 -0.12 0.00 0.00 57.88 57.97 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 -0.07 0.22 0.34 -0.03 -0.62 0.00 0.00 178.44 178.29 1j3s h MET 65 N 0.00 0.68 0.35 1.25 4.05 -0.22 -0.57 114.93 120.47 1j3s h MET 65 Ca -0.00 -0.04 -0.02 0.00 -0.28 0.00 0.00 59.70 59.36 1j3s h MET 65 Cb 0.62 -0.15 0.00 0.00 -0.80 0.00 0.00 31.60 31.27 1j3s h MET 65 CO 0.03 0.45 -0.17 1.49 0.23 0.00 0.00 176.91 178.94 1j3s h GLU 66 N 0.70 -0.46 -0.75 0.39 4.57 -1.30 -1.08 114.58 116.65 1j3s h GLU 66 Ca 0.20 0.03 0.22 0.00 -1.18 0.00 0.00 59.36 58.63 1j3s h GLU 66 Cb -0.06 0.10 -0.03 0.00 -0.16 0.00 0.00 28.75 28.60 1j3s h GLU 66 CO -0.05 -0.15 0.60 -0.92 -1.18 0.00 0.00 179.01 177.31 1j3s h TYR 67 N -0.97 0.00 0.03 0.92 3.20 -1.48 0.23 116.97 118.89 1j3s h TYR 67 Ca -0.05 0.00 -0.26 0.00 3.14 0.00 0.00 58.73 61.56 1j3s h TYR 67 Cb 0.52 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 38.76 1j3s h TYR 67 CO 0.03 0.00 -1.34 1.25 -1.64 0.00 0.00 178.16 176.46 1j3s h LEU 68 N 0.00 0.10 -2.32 2.82 5.85 -1.00 -1.93 115.31 118.84 1j3s h LEU 68 Ca 0.36 -0.14 0.02 0.00 0.84 0.00 0.00 57.88 58.96 1j3s h LEU 68 Cb 1.55 -0.03 -0.00 0.00 0.37 0.00 0.00 40.66 42.54 1j3s h LEU 68 CO -0.00 1.11 0.08 -0.08 -0.34 0.00 0.00 178.44 179.21 1j3s h GLU 69 N 0.02 0.00 -0.41 1.25 4.57 0.79 -3.39 114.58 117.41 1j3s h GLU 69 Ca -0.15 0.00 0.19 0.00 -1.18 0.00 0.00 59.36 58.22 1j3s h GLU 69 Cb 1.90 0.00 -0.20 0.00 -0.16 0.00 0.00 28.75 30.30 1j3s h GLU 69 CO 0.12 0.00 -0.05 -0.80 -1.18 0.00 0.00 179.01 177.11 1j3s s ASN 70 N -6.15 -0.64 0.18 1.04 -0.87 -1.03 -4.53 114.94 102.94 1j3s s ASN 70 Ca -0.05 0.15 0.03 0.00 -1.57 0.00 0.00 52.86 51.42 1j3s s ASN 70 Cb 0.15 1.44 0.03 0.00 -0.02 0.00 0.00 41.25 42.86 1j3s s ASN 70 CO 0.57 -0.12 1.41 1.55 -2.57 0.00 0.00 177.10 177.94 1j3s h PRO 71 N 7.55 0.20 0.00 -0.60 0.13 -1.54 -0.92 132.00 136.81 1j3s h PRO 71 Ca -0.09 -0.20 -0.18 0.00 -0.87 0.00 0.00 66.00 64.65 1j3s h PRO 71 Cb 1.18 0.05 -0.03 0.00 0.13 0.00 0.00 31.00 32.33 1j3s h PRO 71 CO -0.05 0.92 -0.99 -0.22 -0.23 0.00 0.00 178.00 177.44 1j3s h LYS 72 N 0.12 0.00 0.08 0.86 3.64 -1.86 -2.39 116.57 117.01 1j3s h LYS 72 Ca -0.04 0.00 -0.28 0.00 -1.27 0.00 0.00 60.65 59.06 1j3s h LYS 72 Cb 1.44 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 33.25 1j3s h LYS 72 CO 0.13 0.70 -1.42 0.87 -2.27 0.00 0.00 179.45 177.45 1j3s h LYS 73 N 0.00 0.18 0.00 1.90 1.79 -1.94 -3.37 116.57 115.13 1j3s h LYS 73 Ca -0.06 -0.30 -0.00 0.00 -2.18 0.00 0.00 60.65 58.11 1j3s h LYS 73 Cb 1.66 0.11 0.00 0.00 -1.58 0.00 0.00 32.23 32.42 1j3s h LYS 73 CO 0.09 1.03 -0.00 -0.92 -1.08 0.00 0.00 179.45 178.57 1j3s h TYR 74 N 0.05 -0.00 -3.58 -1.35 3.20 -1.26 -3.43 116.97 110.59 1j3s h TYR 74 Ca -0.19 -0.00 -0.70 0.00 3.14 0.00 0.00 58.73 60.97 1j3s h TYR 74 Cb 1.97 0.00 -0.23 0.00 1.54 0.00 0.00 36.73 40.01 1j3s h TYR 74 CO 0.04 -0.00 -0.49 0.42 -1.64 0.00 0.00 178.16 176.49 1j3s s ILE 75 N -1.15 4.81 -1.34 1.81 -1.09 -0.90 -4.99 121.20 118.35 1j3s s ILE 75 Ca -0.00 -0.71 -0.16 0.00 -2.23 0.00 0.00 60.65 57.55 1j3s s ILE 75 Cb 0.00 -3.64 0.01 0.00 -1.58 0.00 0.00 42.46 37.25 1j3s s ILE 75 CO 0.00 -0.20 2.16 -0.81 -1.23 0.00 0.00 174.94 174.86 1j3s n PRO 76 N 5.05 2.63 0.00 2.79 -0.04 -1.26 -3.55 135.00 140.62 1j3s n PRO 76 Ca -0.12 -2.50 0.00 0.00 -0.04 0.00 0.00 63.50 60.84 1j3s n PRO 76 Cb 0.47 -3.24 0.00 0.00 -0.04 0.00 0.00 33.50 30.69 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 4.23 0.10 3.28 0.55 0.00 -1.26 -4.88 105.19 107.21 1j3s n GLY 77 Ca 0.51 -0.06 -0.38 0.00 0.00 0.00 0.00 46.02 46.09 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 -0.89 0.54 0.01 2.61 5.66 -1.23 -4.87 114.28 116.11 1j3s n THR 78 Ca 0.00 -0.49 0.05 0.00 -3.05 0.00 0.00 64.05 60.56 1j3s n THR 78 Cb 0.00 -0.18 0.11 0.00 -1.55 0.00 0.00 70.33 68.70 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 1.15 2.16 -2.92 1.09 4.76 -1.26 -4.95 118.16 118.19 1j3s n LYS 79 Ca 0.08 -1.73 -0.42 0.00 -2.87 0.00 0.00 58.31 53.37 1j3s n LYS 79 Cb 0.48 -1.22 -0.05 0.00 -1.84 0.00 0.00 35.03 32.40 1j3s n LYS 79 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1j3s s MET 80 N -0.95 4.02 -0.48 1.97 0.23 -1.26 -4.92 119.30 117.92 1j3s s MET 80 Ca 0.18 0.69 -0.04 0.00 -1.03 0.00 0.00 55.69 55.48 1j3s s MET 80 Cb 0.10 -3.71 0.01 0.00 -1.53 0.00 0.00 34.83 29.71 1j3s s MET 80 CO 0.13 -0.65 2.87 1.51 -2.03 0.00 0.00 175.02 176.86 1j3s n ILE 81 N 5.49 3.45 -1.72 3.16 0.13 -1.26 -4.84 119.36 123.77 1j3s n ILE 81 Ca 0.04 -2.88 -0.37 0.00 -1.10 0.00 0.00 62.75 58.44 1j3s n ILE 81 Cb 0.48 -1.71 0.07 0.00 -0.84 0.00 0.00 39.64 37.64 1j3s n ILE 81 CO 0.00 0.00 0.00 0.33 2.80 0.00 0.00 176.55 179.68 1j3s n PHE 82 N 1.23 1.86 -2.61 9.51 7.35 -1.26 -4.96 117.46 128.58 1j3s n PHE 82 Ca 0.50 0.42 -0.34 0.00 -0.76 0.00 0.00 57.45 57.26 1j3s n PHE 82 Cb 0.58 -2.26 -0.04 0.00 0.35 0.00 0.00 39.48 38.10 1j3s n PHE 82 CO 0.00 0.00 0.00 0.08 -0.76 0.00 0.00 176.76 176.08 1j3s s VAL 83 N -1.39 3.92 0.45 -2.13 1.01 -1.26 -4.97 120.40 116.02 1j3s s VAL 83 Ca 0.82 1.24 -0.25 0.00 0.00 0.00 0.00 61.98 63.79 1j3s s VAL 83 Cb -0.38 -3.53 -0.08 0.00 0.00 0.00 0.00 36.38 32.38 1j3s s VAL 83 CO 0.41 -0.21 1.39 -0.83 0.00 0.00 0.00 175.10 175.86 1j3s s GLY 84 N -1.95 2.92 0.37 4.51 0.00 -1.26 -4.94 107.32 106.96 1j3s s GLY 84 Ca 0.64 1.40 -0.27 0.00 0.00 0.00 0.00 44.72 46.49 1j3s s GLY 84 CO 0.20 1.99 1.19 -0.42 0.00 0.00 0.00 173.10 176.06 1j3s s ILE 85 N -1.23 3.11 -0.04 0.90 1.09 -1.26 -4.93 121.20 118.85 1j3s s ILE 85 Ca 0.61 1.00 0.05 0.00 -1.10 0.00 0.00 60.65 61.21 1j3s s ILE 85 Cb -0.42 -3.59 0.08 0.00 -1.06 0.00 0.00 42.46 37.47 1j3s s ILE 85 CO 0.54 0.15 0.95 0.29 -0.10 0.00 0.00 174.94 176.76 1j3s n LYS 86 N 0.40 0.74 -3.08 2.79 5.02 -1.26 -4.94 118.16 117.82 1j3s n LYS 86 Ca 0.02 -1.40 -0.02 0.00 -2.02 0.00 0.00 58.31 54.89 1j3s n LYS 86 Cb 0.45 -0.84 -0.01 0.00 -0.02 0.00 0.00 35.03 34.61 1j3s n LYS 86 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 1j3s s LYS 87 N -0.92 0.89 0.54 1.97 -2.85 -1.26 -4.99 119.74 113.12 1j3s s LYS 87 Ca 0.09 -0.55 0.25 0.00 -1.00 0.00 0.00 55.97 54.76 1j3s s LYS 87 Cb 0.08 0.00 1.42 0.00 -2.06 0.00 0.00 37.83 37.27 1j3s s LYS 87 CO 0.01 -1.23 2.02 0.87 0.10 0.00 0.00 175.35 177.12 1j3s h LYS 88 N 6.39 0.00 -0.01 1.78 1.57 -2.00 -1.67 116.57 122.63 1j3s h LYS 88 Ca 0.06 0.00 0.03 0.00 -1.87 0.00 0.00 60.65 58.86 1j3s h LYS 88 Cb 1.15 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 33.42 1j3s h LYS 88 CO 0.08 0.00 -0.19 1.49 -0.57 0.00 0.00 179.45 180.26 1j3s h GLU 89 N 0.00 -0.29 -0.27 3.15 4.81 -2.01 -0.91 114.58 119.06 1j3s h GLU 89 Ca 0.20 0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.43 1j3s h GLU 89 Cb 0.83 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 30.26 1j3s h GLU 89 CO -0.00 -0.19 0.11 0.93 -0.73 0.00 0.00 179.01 179.12 1j3s h GLU 90 N -0.30 0.38 -0.45 1.92 5.08 -1.73 -2.29 114.58 117.18 1j3s h GLU 90 Ca 0.06 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.36 1j3s h GLU 90 Cb 0.38 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 1j3s h GLU 90 CO -0.18 0.32 0.23 0.00 -1.00 0.00 0.00 179.01 178.38 1j3s h ARG 91 N 0.38 0.64 -0.78 2.33 2.47 -1.00 -1.20 114.38 117.22 1j3s h ARG 91 Ca 0.10 -0.09 0.07 0.00 -1.26 0.00 0.00 59.98 58.80 1j3s h ARG 91 Cb 0.09 -0.12 -0.06 0.00 -1.65 0.00 0.00 29.97 28.23 1j3s h ARG 91 CO -0.01 0.53 0.46 0.00 0.56 0.00 0.00 179.97 181.52 1j3s h ALA 92 N 1.08 1.07 0.00 0.04 0.00 -0.72 0.18 119.26 120.91 1j3s h ALA 92 Ca 0.16 0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.04 1j3s h ALA 92 Cb 0.09 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 1j3s h ALA 92 CO -0.02 0.16 -0.18 -0.44 0.00 0.00 0.00 179.25 178.77 1j3s h ASP 93 N 0.84 0.00 0.68 0.00 3.32 -1.23 -2.63 116.42 117.40 1j3s h ASP 93 Ca 0.35 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.37 1j3s h ASP 93 Cb 0.21 0.00 0.01 0.00 0.22 0.00 0.00 39.33 39.76 1j3s h ASP 93 CO -0.19 0.18 -0.33 -0.07 -1.72 0.00 0.00 179.24 177.12 1j3s h LEU 94 N 0.00 -0.77 -1.75 1.55 3.38 0.54 -2.82 115.31 115.45 1j3s h LEU 94 Ca -0.00 0.02 0.26 0.00 0.09 0.00 0.00 57.88 58.25 1j3s h LEU 94 Cb 0.42 0.20 -0.06 0.00 0.09 0.00 0.00 40.66 41.31 1j3s h LEU 94 CO 0.02 -0.39 0.66 0.40 0.09 0.00 0.00 178.44 179.23 1j3s h ILE 95 N -1.24 0.56 -0.07 1.22 1.08 -1.32 -0.12 117.51 117.62 1j3s h ILE 95 Ca -0.09 -0.06 0.00 0.00 -0.39 0.00 0.00 64.86 64.32 1j3s h ILE 95 Cb 0.70 0.36 -0.00 0.00 -3.07 0.00 0.00 36.82 34.81 1j3s h ILE 95 CO 0.15 0.03 0.05 0.00 -0.69 0.00 0.00 178.15 177.69 1j3s h ALA 96 N 1.56 0.09 0.03 1.87 0.00 -1.23 0.25 119.26 121.83 1j3s h ALA 96 Ca 0.49 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.39 1j3s h ALA 96 Cb 1.60 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.36 1j3s h ALA 96 CO -0.11 -0.42 -0.01 -0.92 0.00 0.00 0.00 179.25 177.79 1j3s h TYR 97 N 0.10 -0.03 0.00 0.00 3.20 -0.79 -2.18 116.97 117.26 1j3s h TYR 97 Ca 0.03 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.90 1j3s h TYR 97 Cb -0.01 0.01 0.00 0.00 1.54 0.00 0.00 36.73 38.27 1j3s h TYR 97 CO -0.07 0.19 0.00 -0.07 -1.64 0.00 0.00 178.16 176.56 1j3s h LEU 98 N -0.25 0.00 0.00 2.82 -0.00 -1.34 -1.24 115.31 115.30 1j3s h LEU 98 Ca -0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 57.88 57.75 1j3s h LEU 98 Cb 0.23 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 40.88 1j3s h LEU 98 CO 0.01 0.00 -0.64 0.11 -0.00 0.00 0.00 178.44 177.92 1j3s h LYS 99 N 0.00 0.00 0.10 1.13 1.57 0.10 0.41 116.57 119.88 1j3s h LYS 99 Ca 0.00 0.00 -0.28 0.00 -1.87 0.00 0.00 60.65 58.50 1j3s h LYS 99 Cb 0.22 0.00 0.02 0.00 0.08 0.00 0.00 32.23 32.54 1j3s h LYS 99 CO 0.00 0.54 -1.19 -0.22 -0.57 0.00 0.00 179.45 178.01 1j3s h LYS 100 N 0.00 0.48 0.00 3.15 1.63 -0.71 -1.50 116.57 119.63 1j3s h LYS 100 Ca -0.02 -0.66 -0.13 0.00 -0.85 0.00 0.00 60.65 58.99 1j3s h LYS 100 Cb 1.45 0.22 -0.02 0.00 -0.60 0.00 0.00 32.23 33.28 1j3s h LYS 100 CO 0.07 1.28 -0.99 0.00 -3.45 0.00 0.00 179.45 176.36 1j3s n ALA 101 N -2.61 0.66 0.05 5.00 0.00 -1.06 -3.37 120.51 119.19 1j3s n ALA 101 Ca -0.11 -0.50 0.06 0.00 0.00 0.00 0.00 53.44 52.88 1j3s n ALA 101 Cb 0.97 -0.25 0.24 0.00 0.00 0.00 0.00 19.45 20.41 1j3s n ALA 101 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1j3s n THR 102 N -4.51 1.34 -2.07 0.00 -2.24 0.13 -4.14 114.28 102.79 1j3s n THR 102 Ca -0.22 -0.80 -0.05 0.00 -2.27 0.00 0.00 64.05 60.72 1j3s n THR 102 Cb 0.50 -0.10 -0.05 0.00 -2.10 0.00 0.00 70.33 68.58 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 0.58 -0.62 0.00 3.42 2.85 -0.77 -4.54 115.26 116.19 1j3s n ASN 103 Ca 0.17 -1.92 0.00 0.00 -0.11 0.00 0.00 54.58 52.72 1j3s n ASN 103 Cb 0.69 0.18 0.00 0.00 1.24 0.00 0.00 39.78 41.89 1j3s n ASN 103 CO 0.00 0.00 0.00 1.21 -2.11 0.00 0.00 177.26 176.36