#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jqj n PRO 11 N 0.00 1.35 -3.68 -0.14 -0.02 -1.26 -5.01 135.00 126.25 3jqj n PRO 11 Ca 0.00 0.47 -0.10 0.00 -2.02 0.00 0.00 63.50 61.86 3jqj n PRO 11 Cb 0.00 -1.84 -0.10 0.00 -0.02 0.00 0.00 33.50 31.53 3jqj n PRO 11 CO 0.00 0.00 0.00 0.50 1.98 0.00 0.00 175.50 177.98 3jqj s ARG 12 N -1.56 0.36 -0.93 -0.52 3.52 -1.26 -5.09 118.95 113.47 3jqj s ARG 12 Ca 0.59 0.90 -0.21 0.00 -0.13 0.00 0.00 55.73 56.88 3jqj s ARG 12 Cb -0.70 0.14 0.09 0.00 -1.56 0.00 0.00 34.95 32.92 3jqj s ARG 12 CO 0.60 -0.20 1.24 1.41 -0.81 0.00 0.00 175.30 177.54 3jqj s MET 13 N 1.98 3.53 -0.06 5.12 -2.45 -1.26 -4.94 119.30 121.21 3jqj s MET 13 Ca -0.06 -1.36 -0.08 0.00 -1.25 0.00 0.00 55.69 52.95 3jqj s MET 13 Cb -0.10 -4.99 -0.03 0.00 1.25 0.00 0.00 34.83 30.96 3jqj s MET 13 CO -0.13 -1.96 0.24 0.28 1.05 0.00 0.00 175.02 174.50 3jqj n VAL 14 N 6.11 0.00 -2.54 10.11 0.31 -1.26 -4.78 118.33 126.27 3jqj n VAL 14 Ca 0.24 0.00 -0.43 0.00 -0.01 0.00 0.00 64.34 64.14 3jqj n VAL 14 Cb 0.49 -0.06 -0.02 0.00 -0.91 0.00 0.00 33.84 33.34 3jqj n VAL 14 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3jqj s ASP 15 N 0.37 6.73 -0.18 4.52 3.68 -1.26 -4.87 116.67 125.67 3jqj s ASP 15 Ca 0.17 0.93 0.16 0.00 2.13 0.00 0.00 52.55 55.93 3jqj s ASP 15 Cb -0.24 -2.54 0.41 0.00 -1.45 0.00 0.00 42.92 39.10 3jqj s ASP 15 CO 0.13 -1.08 1.29 1.33 0.13 0.00 0.00 175.17 176.97 3jqj n VAL 16 N 6.31 2.15 -0.34 1.11 0.24 -1.26 -4.74 118.33 121.81 3jqj n VAL 16 Ca 0.13 -2.33 0.01 0.00 -2.04 0.00 0.00 64.34 60.11 3jqj n VAL 16 Cb 0.47 -0.26 0.15 0.00 -1.47 0.00 0.00 33.84 32.74 3jqj n VAL 16 CO 0.00 0.00 0.00 0.74 -2.14 0.00 0.00 176.83 175.43 3jqj h THR 17 N 0.83 1.09 -0.27 3.34 2.02 -1.97 -2.21 112.91 115.73 3jqj h THR 17 Ca 0.03 -0.38 0.00 0.00 0.77 0.00 0.00 66.41 66.83 3jqj h THR 17 Cb 1.24 -0.11 0.00 0.00 -1.74 0.00 0.00 68.15 67.54 3jqj h THR 17 CO 0.13 0.20 0.00 -0.62 0.37 0.00 0.00 175.52 175.60 3jqj n GLU 18 N -4.54 1.98 -3.61 6.66 1.02 -1.26 -4.88 120.64 116.00 3jqj n GLU 18 Ca 0.14 -1.12 -0.36 0.00 -0.02 0.00 0.00 57.16 55.80 3jqj n GLU 18 Cb 0.16 -1.43 -0.06 0.00 -0.02 0.00 0.00 31.44 30.10 3jqj n GLU 18 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 3jqj s LYS 19 N -1.64 3.75 0.58 3.49 -0.14 -0.83 -5.08 119.74 119.86 3jqj s LYS 19 Ca 0.20 0.17 -0.15 0.00 -1.36 0.00 0.00 55.97 54.84 3jqj s LYS 19 Cb 0.12 -3.08 -0.05 0.00 -1.68 0.00 0.00 37.83 33.15 3jqj s LYS 19 CO 0.11 0.62 1.03 -1.25 -0.76 0.00 0.00 175.35 175.10 3jqj s PRO 20 N -1.61 3.52 -0.33 -1.68 0.04 -1.26 -4.78 135.00 128.90 3jqj s PRO 20 Ca 0.28 1.03 -0.27 0.00 0.04 0.00 0.00 61.00 62.08 3jqj s PRO 20 Cb -0.14 -2.07 0.01 0.00 0.04 0.00 0.00 34.50 32.34 3jqj s PRO 20 CO 0.16 -0.63 0.99 -1.21 0.04 0.00 0.00 177.00 176.34 3jqj s GLU 21 N -4.33 4.00 0.25 4.56 2.02 -1.26 -4.15 118.70 119.78 3jqj s GLU 21 Ca 0.60 0.88 0.09 0.00 0.02 0.00 0.00 54.97 56.56 3jqj s GLU 21 Cb -0.13 -3.75 -0.05 0.00 0.10 0.00 0.00 34.13 30.30 3jqj s GLU 21 CO 0.39 -0.87 -0.15 0.95 0.02 0.00 0.00 175.26 175.61 3jqj s THR 22 N 3.48 1.98 -0.10 3.63 -4.23 -0.54 -4.76 115.64 115.09 3jqj s THR 22 Ca 0.41 -2.26 -0.30 0.00 -1.18 0.00 0.00 61.69 58.37 3jqj s THR 22 Cb -0.12 -2.21 -0.03 0.00 1.34 0.00 0.00 72.50 71.48 3jqj s THR 22 CO 0.15 -0.48 1.29 -0.36 -0.54 0.00 0.00 174.62 174.69 3jqj s PHE 23 N -2.82 2.88 0.12 3.99 0.08 -1.26 -1.72 117.98 119.25 3jqj s PHE 23 Ca 0.26 0.98 0.09 0.00 0.12 0.00 0.00 56.93 58.38 3jqj s PHE 23 Cb -0.01 -3.53 -0.04 0.00 -0.57 0.00 0.00 43.02 38.87 3jqj s PHE 23 CO 0.10 -1.85 -0.22 1.03 -0.10 0.00 0.00 175.22 174.19 3jqj s ARG 24 N 3.03 1.20 -0.04 0.44 0.52 0.59 -4.20 118.95 120.48 3jqj s ARG 24 Ca 0.58 -1.23 -0.16 0.00 -0.52 0.00 0.00 55.73 54.39 3jqj s ARG 24 Cb -0.25 -1.49 0.03 0.00 0.52 0.00 0.00 34.95 33.76 3jqj s ARG 24 CO 0.19 0.34 0.35 -0.08 0.02 0.00 0.00 175.30 176.13 3jqj s THR 25 N -1.25 0.04 -0.09 0.02 -1.32 -0.85 -1.87 115.64 110.32 3jqj s THR 25 Ca 0.09 -0.35 -0.15 0.00 -1.21 0.00 0.00 61.69 60.08 3jqj s THR 25 Cb -0.09 -0.63 0.03 0.00 -1.51 0.00 0.00 72.50 70.30 3jqj s THR 25 CO 0.05 -0.19 0.36 0.00 -2.21 0.00 0.00 174.62 172.63 3jqj s ALA 26 N -1.03 -0.91 -0.03 11.08 0.00 -0.61 -1.25 121.76 129.02 3jqj s ALA 26 Ca -0.11 0.77 0.01 0.00 0.00 0.00 0.00 51.96 52.64 3jqj s ALA 26 Cb -0.04 -0.31 0.01 0.00 0.00 0.00 0.00 23.12 22.78 3jqj s ALA 26 CO 0.04 -0.22 -0.05 0.99 0.00 0.00 0.00 175.76 176.52 3jqj s THR 27 N -0.47 0.48 0.26 0.00 2.01 -0.12 -0.95 115.64 116.84 3jqj s THR 27 Ca -0.06 -0.16 0.01 0.00 0.31 0.00 0.00 61.69 61.80 3jqj s THR 27 Cb -0.04 -0.47 -0.05 0.00 0.01 0.00 0.00 72.50 71.95 3jqj s THR 27 CO 0.02 0.18 0.10 0.00 -0.69 0.00 0.00 174.62 174.24 3jqj s ALA 28 N 0.50 1.76 0.06 7.40 0.00 -0.35 -0.19 121.76 130.94 3jqj s ALA 28 Ca -0.06 -1.85 -0.05 0.00 0.00 0.00 0.00 51.96 50.00 3jqj s ALA 28 Cb -0.10 1.05 -0.02 0.00 0.00 0.00 0.00 23.12 24.06 3jqj s ALA 28 CO -0.00 -0.46 0.08 -1.83 0.00 0.00 0.00 175.76 173.54 3jqj s GLU 29 N -4.02 0.70 0.07 0.00 -1.05 -0.20 -1.43 118.70 112.77 3jqj s GLU 29 Ca 0.38 -1.05 -0.09 0.00 -0.15 0.00 0.00 54.97 54.06 3jqj s GLU 29 Cb 0.08 0.27 -0.00 0.00 -0.44 0.00 0.00 34.13 34.03 3jqj s GLU 29 CO 0.14 -0.18 0.18 0.00 0.95 0.00 0.00 175.26 176.35 3jqj s ALA 30 N -3.70 -0.25 0.02 -0.84 0.00 0.35 -1.21 121.76 116.12 3jqj s ALA 30 Ca 0.04 -0.50 0.03 0.00 0.00 0.00 0.00 51.96 51.53 3jqj s ALA 30 Cb 0.05 0.39 -0.01 0.00 0.00 0.00 0.00 23.12 23.55 3jqj s ALA 30 CO -0.10 -0.44 -0.09 -0.06 0.00 0.00 0.00 175.76 175.07 3jqj s PHE 31 N -3.30 0.80 -0.21 0.00 0.40 -0.70 -0.56 117.98 114.41 3jqj s PHE 31 Ca 0.01 -0.28 0.02 0.00 -0.60 0.00 0.00 56.93 56.08 3jqj s PHE 31 Cb 0.02 -0.49 0.04 0.00 0.51 0.00 0.00 43.02 43.10 3jqj s PHE 31 CO -0.08 -0.02 -0.14 0.08 0.70 0.00 0.00 175.22 175.76 3jqj s VAL 32 N -0.65 1.97 -0.17 -0.44 1.01 -0.21 -1.75 120.40 120.17 3jqj s VAL 32 Ca -0.01 -1.17 -0.29 0.00 0.00 0.00 0.00 61.98 60.51 3jqj s VAL 32 Cb -0.06 -1.95 -0.00 0.00 0.00 0.00 0.00 36.38 34.37 3jqj s VAL 32 CO 0.00 0.26 1.00 -1.61 0.00 0.00 0.00 175.10 174.75 3jqj s GLU 33 N 1.26 4.34 0.01 2.72 0.41 -0.20 -0.82 118.70 126.42 3jqj s GLU 33 Ca -0.01 1.33 -0.11 0.00 -0.41 0.00 0.00 54.97 55.77 3jqj s GLU 33 Cb -0.16 -3.59 -0.05 0.00 -1.78 0.00 0.00 34.13 28.55 3jqj s GLU 33 CO -0.09 -0.45 0.35 -0.51 -0.49 0.00 0.00 175.26 174.07 3jqj s LEU 34 N 2.54 4.42 0.55 1.80 1.43 -0.29 -3.66 118.68 125.47 3jqj s LEU 34 Ca 0.45 0.81 -0.02 0.00 -1.03 0.00 0.00 54.13 54.34 3jqj s LEU 34 Cb -0.17 -2.63 0.02 0.00 0.03 0.00 0.00 46.19 43.44 3jqj s LEU 34 CO 0.12 0.29 0.81 0.42 0.23 0.00 0.00 176.35 178.22 3jqj s THR 35 N -1.18 3.28 0.31 5.49 -4.23 -1.26 -4.86 115.64 113.19 3jqj s THR 35 Ca 0.25 -0.39 0.00 0.00 -1.18 0.00 0.00 61.69 60.38 3jqj s THR 35 Cb -0.15 -3.26 0.21 0.00 1.34 0.00 0.00 72.50 70.63 3jqj s THR 35 CO 0.14 -0.22 1.91 -0.33 -0.54 0.00 0.00 174.62 175.57 3jqj h GLU 36 N 0.02 0.84 -0.44 3.99 4.39 -1.98 -0.25 114.58 121.14 3jqj h GLU 36 Ca -0.44 -0.11 -0.03 0.00 0.34 0.00 0.00 59.36 59.11 3jqj h GLU 36 Cb 1.28 -0.16 -0.02 0.00 -0.10 0.00 0.00 28.75 29.75 3jqj h GLU 36 CO 0.57 0.66 0.15 0.93 -1.16 0.00 0.00 179.01 180.16 3jqj h GLU 37 N 0.83 0.68 -0.40 2.33 3.07 -1.94 -1.53 114.58 117.62 3jqj h GLU 37 Ca 0.20 -0.14 -0.12 0.00 -0.50 0.00 0.00 59.36 58.81 3jqj h GLU 37 Cb 0.11 -0.10 -0.01 0.00 -0.84 0.00 0.00 28.75 27.91 3jqj h GLU 37 CO -0.03 0.65 -0.21 0.00 -1.40 0.00 0.00 179.01 178.02 3jqj h ALA 38 N 1.00 0.57 -0.64 3.43 0.00 -1.77 -1.94 119.26 119.90 3jqj h ALA 38 Ca 0.14 -0.38 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 3jqj h ALA 38 Cb 0.25 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.87 3jqj h ALA 38 CO -0.01 0.54 0.39 1.25 0.00 0.00 0.00 179.25 181.42 3jqj h LEU 39 N 0.67 0.77 0.20 0.00 5.85 -0.94 0.12 115.31 121.98 3jqj h LEU 39 Ca 0.09 -0.06 -0.01 0.00 0.84 0.00 0.00 57.88 58.74 3jqj h LEU 39 Cb 0.78 -0.19 0.00 0.00 0.37 0.00 0.00 40.66 41.62 3jqj h LEU 39 CO 0.06 0.60 -0.10 -1.28 -0.34 0.00 0.00 178.44 177.39 3jqj h SER 40 N 0.87 -0.23 -0.79 1.25 0.87 -1.22 -1.22 113.55 113.07 3jqj h SER 40 Ca 0.23 -0.13 0.10 0.00 -1.23 0.00 0.00 61.79 60.76 3jqj h SER 40 Cb -0.03 0.06 -0.07 0.00 -0.44 0.00 0.00 62.40 61.92 3jqj h SER 40 CO -0.04 -0.01 0.43 0.00 -0.53 0.00 0.00 176.83 176.67 3jqj h ALA 41 N 0.31 1.12 -0.22 6.23 0.00 -1.14 -1.75 119.26 123.82 3jqj h ALA 41 Ca -0.03 0.05 0.01 0.00 0.00 0.00 0.00 54.91 54.94 3jqj h ALA 41 Cb 0.34 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 3jqj h ALA 41 CO 0.05 0.03 0.12 1.25 0.00 0.00 0.00 179.25 180.70 3jqj h LEU 42 N 0.71 0.20 -1.59 0.00 6.46 -0.53 0.31 115.31 120.87 3jqj h LEU 42 Ca 0.39 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 58.15 3jqj h LEU 42 Cb 0.40 -0.04 0.00 0.00 -0.73 0.00 0.00 40.66 40.29 3jqj h LEU 42 CO -0.27 0.15 0.00 -0.33 -0.62 0.00 0.00 178.44 177.37 3jqj h GLU 43 N 0.26 0.00 -0.09 1.25 5.08 -0.40 -1.29 114.58 119.39 3jqj h GLU 43 Ca 0.08 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 3jqj h GLU 43 Cb -0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 3jqj h GLU 43 CO -0.04 0.00 0.00 1.63 -1.00 0.00 0.00 179.01 179.60 3jqj n LYS 44 N -2.64 2.16 0.00 2.33 5.02 -0.63 -4.93 118.16 119.46 3jqj n LYS 44 Ca -0.00 -1.70 0.00 0.00 -2.02 0.00 0.00 58.31 54.59 3jqj n LYS 44 Cb 0.16 -1.47 0.00 0.00 -0.02 0.00 0.00 35.03 33.70 3jqj n LYS 44 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3jqj n GLY 45 N 1.32 0.81 0.00 0.72 0.00 -0.48 -5.00 105.19 102.55 3jqj n GLY 45 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.18 3jqj n GLY 45 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3jqj n GLY 46 N -1.47 0.23 0.61 -0.02 0.00 0.10 -3.79 105.19 100.85 3jqj n GLY 46 Ca 0.00 -2.25 0.08 0.00 0.00 0.00 0.00 46.02 43.85 3jqj n GLY 46 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 3jqj n VAL 47 N 0.00 1.87 0.00 1.61 0.24 -1.26 -4.56 118.33 116.22 3jqj n VAL 47 Ca 0.00 -1.73 0.00 0.00 -2.04 0.00 0.00 64.34 60.57 3jqj n VAL 47 Cb 0.00 -0.05 0.00 0.00 -1.47 0.00 0.00 33.84 32.32 3jqj n VAL 47 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3jqj n GLY 48 N -0.51 1.15 0.27 7.63 0.00 -1.26 -4.94 105.19 107.52 3jqj n GLY 48 Ca 0.17 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.32 3jqj n GLY 48 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3jqj n LYS 49 N -1.10 0.94 0.00 1.61 5.02 -1.26 -5.05 118.16 118.32 3jqj n LYS 49 Ca 0.00 -0.55 0.00 0.00 -2.02 0.00 0.00 58.31 55.74 3jqj n LYS 49 Cb 0.00 -1.49 0.00 0.00 -0.02 0.00 0.00 35.03 33.52 3jqj n LYS 49 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3jqj n GLY 50 N 1.32 1.62 3.61 0.72 0.00 -1.26 -4.99 105.19 106.21 3jqj n GLY 50 Ca 0.13 -2.19 -0.43 0.00 0.00 0.00 0.00 46.02 43.53 3jqj n GLY 50 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3jqj s ASP 51 N 0.00 5.65 0.18 1.61 -1.08 -1.25 -4.52 116.67 117.26 3jqj s ASP 51 Ca 0.00 1.96 -0.14 0.00 -0.52 0.00 0.00 52.55 53.85 3jqj s ASP 51 Cb 0.00 -2.51 0.15 0.00 -1.46 0.00 0.00 42.92 39.10 3jqj s ASP 51 CO 0.00 -1.80 1.73 -0.65 0.52 0.00 0.00 175.17 174.97 3jqj h PRO 52 N 14.17 0.25 -0.30 4.34 0.11 -1.88 -2.46 132.00 146.23 3jqj h PRO 52 Ca -0.42 -0.02 -0.13 0.00 0.11 0.00 0.00 66.00 65.55 3jqj h PRO 52 Cb 1.23 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 3jqj h PRO 52 CO 0.96 0.17 -0.33 -0.07 -0.21 0.00 0.00 178.00 178.52 3jqj h LEU 53 N 0.26 0.69 -0.24 2.35 3.38 -1.93 -1.84 115.31 117.97 3jqj h LEU 53 Ca 0.22 -0.28 -0.06 0.00 0.09 0.00 0.00 57.88 57.85 3jqj h LEU 53 Cb 0.27 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.82 3jqj h LEU 53 CO -0.27 0.97 -0.10 0.58 0.09 0.00 0.00 178.44 179.71 3jqj h VAL 54 N 0.56 1.30 -0.52 1.22 2.07 -1.89 -1.81 116.25 117.18 3jqj h VAL 54 Ca 0.06 -1.15 -0.12 0.00 0.82 0.00 0.00 66.70 66.31 3jqj h VAL 54 Cb 0.84 1.55 -0.02 0.00 -1.52 0.00 0.00 31.29 32.14 3jqj h VAL 54 CO 0.07 0.36 -0.14 0.58 0.02 0.00 0.00 177.57 178.45 3jqj h VAL 55 N 0.21 1.27 -0.71 2.57 2.07 -1.45 -2.87 116.25 117.34 3jqj h VAL 55 Ca 0.06 -1.30 -0.07 0.00 0.82 0.00 0.00 66.70 66.21 3jqj h VAL 55 Cb 0.59 1.02 -0.03 0.00 -1.52 0.00 0.00 31.29 31.34 3jqj h VAL 55 CO 0.03 0.46 0.18 0.00 0.02 0.00 0.00 177.57 178.26 3jqj h ALA 56 N 0.94 0.93 -0.47 1.67 0.00 -1.30 -1.28 119.26 119.74 3jqj h ALA 56 Ca 0.13 -0.24 -0.01 0.00 0.00 0.00 0.00 54.91 54.79 3jqj h ALA 56 Cb 0.71 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.21 3jqj h ALA 56 CO 0.05 0.65 0.26 0.37 0.00 0.00 0.00 179.25 180.58 3jqj h GLN 57 N 1.06 0.66 -0.60 0.00 -0.00 -1.25 -0.79 115.11 114.21 3jqj h GLN 57 Ca 0.22 -0.08 -0.08 0.00 -0.00 0.00 0.00 58.65 58.71 3jqj h GLN 57 Cb 0.36 -0.13 -0.02 0.00 0.00 0.00 0.00 27.48 27.69 3jqj h GLN 57 CO 0.00 0.53 0.05 1.25 0.00 0.00 0.00 178.83 180.65 3jqj h LEU 58 N 0.63 0.99 -1.54 -2.39 6.46 -1.33 -2.33 115.31 115.80 3jqj h LEU 58 Ca 0.17 -0.29 0.00 0.00 -0.12 0.00 0.00 57.88 57.64 3jqj h LEU 58 Cb 0.06 -0.26 -0.02 0.00 -0.73 0.00 0.00 40.66 39.70 3jqj h LEU 58 CO -0.03 1.03 0.28 0.00 -0.62 0.00 0.00 178.44 179.11 3jqj h ALA 59 N 1.00 1.66 -0.53 1.25 0.00 -0.84 -1.71 119.26 120.08 3jqj h ALA 59 Ca 0.17 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 55.00 3jqj h ALA 59 Cb 0.49 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 3jqj h ALA 59 CO 0.02 0.31 0.15 0.78 0.00 0.00 0.00 179.25 180.51 3jqj h GLY 60 N 0.62 0.90 0.93 0.00 0.00 -0.61 0.79 103.07 105.71 3jqj h GLY 60 Ca 0.16 -0.54 -0.03 0.00 0.00 0.00 0.00 47.33 46.91 3jqj h GLY 60 CO -0.03 0.51 0.11 -2.22 0.00 0.00 0.00 176.54 174.90 3jqj h ILE 61 N 0.74 1.22 -0.82 2.60 2.04 -1.13 -1.75 117.51 120.42 3jqj h ILE 61 Ca 0.17 -0.74 -0.03 0.00 1.00 0.00 0.00 64.86 65.26 3jqj h ILE 61 Cb 0.30 0.96 -0.04 0.00 -0.74 0.00 0.00 36.82 37.31 3jqj h ILE 61 CO -0.00 0.26 0.40 -0.07 0.00 0.00 0.00 178.15 178.74 3jqj h LEU 62 N 0.49 1.06 -0.99 1.44 3.38 -1.17 -2.78 115.31 116.74 3jqj h LEU 62 Ca 0.12 -0.13 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 3jqj h LEU 62 Cb 0.28 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.73 3jqj h LEU 62 CO -0.00 0.89 0.19 0.00 0.09 0.00 0.00 178.44 179.61 3jqj h ALA 63 N 1.21 1.19 -0.78 1.53 0.00 -0.57 -2.36 119.26 119.48 3jqj h ALA 63 Ca 0.28 -0.19 0.07 0.00 0.00 0.00 0.00 54.91 55.07 3jqj h ALA 63 Cb 0.10 -0.24 -0.06 0.00 0.00 0.00 0.00 17.79 17.58 3jqj h ALA 63 CO -0.04 0.57 0.45 0.00 0.00 0.00 0.00 179.25 180.23 3jqj h ALA 64 N 1.32 1.08 0.00 0.00 0.00 -1.04 -0.94 119.26 119.68 3jqj h ALA 64 Ca 0.20 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.10 3jqj h ALA 64 Cb 0.25 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.89 3jqj h ALA 64 CO -0.01 0.12 -0.14 0.87 0.00 0.00 0.00 179.25 180.09 3jqj h LYS 65 N 0.79 0.00 -0.17 0.00 1.57 -1.38 -3.07 116.57 114.30 3jqj h LYS 65 Ca 0.36 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.14 3jqj h LYS 65 Cb 0.26 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.57 3jqj h LYS 65 CO -0.21 0.14 0.00 1.63 -0.57 0.00 0.00 179.45 180.44 3jqj n LYS 66 N -3.28 2.17 -0.22 3.15 5.02 -0.43 -4.59 118.16 119.98 3jqj n LYS 66 Ca 0.00 -1.74 0.02 0.00 -2.02 0.00 0.00 58.31 54.58 3jqj n LYS 66 Cb 0.39 -1.47 0.12 0.00 -0.02 0.00 0.00 35.03 34.05 3jqj n LYS 66 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 3jqj h THR 67 N 3.79 0.47 0.00 -0.18 2.02 -1.27 -0.82 112.91 116.91 3jqj h THR 67 Ca 0.00 -0.04 -0.01 0.00 0.77 0.00 0.00 66.41 67.12 3jqj h THR 67 Cb 0.82 0.33 -0.00 0.00 -1.74 0.00 0.00 68.15 67.56 3jqj h THR 67 CO 0.00 0.02 -0.07 0.00 0.37 0.00 0.00 175.52 175.84 3jqj h ALA 68 N 1.59 1.29 0.00 6.16 0.00 -1.85 -0.07 119.26 126.39 3jqj h ALA 68 Ca 0.34 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.16 3jqj h ALA 68 Cb 0.57 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 3jqj h ALA 68 CO -0.55 0.09 -0.51 0.22 0.00 0.00 0.00 179.25 178.50 3jqj h ASP 69 N 0.00 0.00 0.14 0.00 3.58 -1.49 -3.37 116.42 115.28 3jqj h ASP 69 Ca -0.00 0.00 -0.36 0.00 0.42 0.00 0.00 57.03 57.09 3jqj h ASP 69 Cb 0.23 0.00 -0.05 0.00 1.72 0.00 0.00 39.33 41.23 3jqj h ASP 69 CO 0.01 0.14 -2.15 0.18 -2.88 0.00 0.00 179.24 174.54 3jqj n LEU 70 N -2.98 1.97 -4.45 2.28 4.77 -0.52 -4.81 117.00 113.26 3jqj n LEU 70 Ca 0.01 0.11 -0.43 0.00 -0.03 0.00 0.00 56.01 55.68 3jqj n LEU 70 Cb 0.60 -0.55 -0.10 0.00 -2.33 0.00 0.00 43.42 41.04 3jqj n LEU 70 CO 0.38 0.73 -0.08 -0.63 -1.33 0.00 0.00 177.39 176.46 3jqj s ILE 71 N -2.54 5.19 0.23 -0.08 -1.09 -0.15 -5.00 121.20 117.76 3jqj s ILE 71 Ca -0.21 -0.69 -0.16 0.00 -2.23 0.00 0.00 60.65 57.36 3jqj s ILE 71 Cb 0.07 -3.90 0.27 0.00 -1.58 0.00 0.00 42.46 37.33 3jqj s ILE 71 CO 0.74 -0.31 1.53 -2.65 -1.23 0.00 0.00 174.94 173.02 3jqj n PRO 72 N 5.14 -0.21 -0.51 2.79 -0.02 -1.26 -1.93 135.00 139.00 3jqj n PRO 72 Ca -0.11 1.52 0.07 0.00 -2.02 0.00 0.00 63.50 62.96 3jqj n PRO 72 Cb 0.47 -2.26 0.28 0.00 -0.02 0.00 0.00 33.50 31.97 3jqj n PRO 72 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 3jqj n LEU 73 N -5.48 3.90 -4.81 2.45 4.77 -1.26 -4.94 117.00 111.63 3jqj n LEU 73 Ca 0.11 -1.97 -0.35 0.00 -0.03 0.00 0.00 56.01 53.77 3jqj n LEU 73 Cb 0.41 -0.53 -0.06 0.00 -2.33 0.00 0.00 43.42 40.91 3jqj n LEU 73 CO -0.13 0.62 0.56 0.00 -1.33 0.00 0.00 177.39 177.11 3jqj s HIS 75 N -1.81 3.67 0.08 0.00 3.76 -1.26 -4.86 115.29 114.87 3jqj s HIS 75 Ca 0.52 1.22 -0.31 0.00 -0.15 0.00 0.00 55.06 56.35 3jqj s HIS 75 Cb -0.14 -2.48 -0.06 0.00 1.11 0.00 0.00 32.58 31.01 3jqj s HIS 75 CO 0.19 0.44 1.21 -1.25 -0.85 0.00 0.00 174.74 174.47 3jqj s PRO 76 N -1.77 4.43 0.10 8.40 0.04 -1.26 -4.75 135.00 140.19 3jqj s PRO 76 Ca 0.37 1.79 0.06 0.00 0.04 0.00 0.00 61.00 63.27 3jqj s PRO 76 Cb -0.17 -3.33 -0.03 0.00 0.04 0.00 0.00 34.50 31.01 3jqj s PRO 76 CO 0.20 -0.25 -0.15 -0.51 0.04 0.00 0.00 177.00 176.33 3jqj s LEU 77 N 0.94 2.34 -0.98 -3.56 1.43 -1.26 -5.09 118.68 112.50 3jqj s LEU 77 Ca 0.58 -0.72 -0.19 0.00 -1.03 0.00 0.00 54.13 52.78 3jqj s LEU 77 Cb -0.30 -0.59 0.12 0.00 0.03 0.00 0.00 46.19 45.44 3jqj s LEU 77 CO 0.30 -0.09 1.24 -2.16 0.23 0.00 0.00 176.35 175.87 3jqj s PRO 78 N -2.19 3.65 0.25 1.29 0.04 -1.26 -5.00 135.00 131.78 3jqj s PRO 78 Ca 0.04 -1.71 -0.30 0.00 0.04 0.00 0.00 61.00 59.07 3jqj s PRO 78 Cb -0.08 -5.04 -0.11 0.00 0.04 0.00 0.00 34.50 29.31 3jqj s PRO 78 CO 0.03 -1.88 1.55 -0.51 0.04 0.00 0.00 177.00 176.23 3jqj s LEU 79 N 3.12 4.36 -0.00 -3.56 1.43 -1.26 -4.45 118.68 118.32 3jqj s LEU 79 Ca 0.37 2.81 0.12 0.00 -1.03 0.00 0.00 54.13 56.40 3jqj s LEU 79 Cb -0.03 -3.62 -0.14 0.00 0.03 0.00 0.00 46.19 42.43 3jqj s LEU 79 CO -0.08 -0.84 0.51 0.35 0.23 0.00 0.00 176.35 176.52 3jqj n THR 80 N 2.64 0.00 -3.64 5.49 -2.24 -0.58 -4.99 114.28 110.96 3jqj n THR 80 Ca 0.09 -0.21 -0.11 0.00 -2.27 0.00 0.00 64.05 61.55 3jqj n THR 80 Cb 0.38 0.96 -0.07 0.00 -2.10 0.00 0.00 70.33 69.50 3jqj n THR 80 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 3jqj s GLY 81 N -2.24 -0.30 -0.10 3.38 0.00 -1.14 -4.96 107.32 101.95 3jqj s GLY 81 Ca 0.04 2.43 -0.04 0.00 0.00 0.00 0.00 44.72 47.15 3jqj s GLY 81 CO 0.51 1.81 0.21 0.14 0.00 0.00 0.00 173.10 175.78 3jqj s VAL 82 N 0.31 -0.24 -0.04 1.40 1.01 -1.26 -1.20 120.40 120.38 3jqj s VAL 82 Ca 0.02 0.26 0.04 0.00 0.00 0.00 0.00 61.98 62.30 3jqj s VAL 82 Cb -0.05 -0.36 -0.00 0.00 0.00 0.00 0.00 36.38 35.97 3jqj s VAL 82 CO -0.04 0.11 -0.16 -1.61 0.00 0.00 0.00 175.10 173.40 3jqj s GLU 83 N 1.96 1.63 -0.01 2.72 0.41 -0.57 -5.01 118.70 119.82 3jqj s GLU 83 Ca -0.02 -0.58 0.01 0.00 -0.41 0.00 0.00 54.97 53.96 3jqj s GLU 83 Cb -0.12 -1.45 0.01 0.00 -1.78 0.00 0.00 34.13 30.79 3jqj s GLU 83 CO -0.07 0.26 -0.01 0.08 -0.49 0.00 0.00 175.26 175.02 3jqj s VAL 84 N -0.04 0.14 -0.05 2.63 1.01 -1.26 -1.26 120.40 121.57 3jqj s VAL 84 Ca -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 61.98 61.97 3jqj s VAL 84 Cb -0.10 -0.16 0.01 0.00 0.00 0.00 0.00 36.38 36.12 3jqj s VAL 84 CO 0.01 0.07 -0.12 -0.60 0.00 0.00 0.00 175.10 174.47 3jqj s ARG 85 N 0.28 1.47 -0.17 2.72 3.52 0.29 -4.99 118.95 122.06 3jqj s ARG 85 Ca -0.02 -0.39 -0.00 0.00 -0.13 0.00 0.00 55.73 55.18 3jqj s ARG 85 Cb -0.05 -1.26 0.04 0.00 -1.56 0.00 0.00 34.95 32.12 3jqj s ARG 85 CO -0.01 0.07 -0.07 0.08 -0.81 0.00 0.00 175.30 174.57 3jqj s VAL 86 N 0.47 1.24 0.04 7.11 1.01 -1.26 -1.08 120.40 127.93 3jqj s VAL 86 Ca -0.10 -0.71 0.03 0.00 0.00 0.00 0.00 61.98 61.20 3jqj s VAL 86 Cb -0.13 -1.38 -0.02 0.00 0.00 0.00 0.00 36.38 34.84 3jqj s VAL 86 CO 0.02 0.15 -0.08 -1.83 0.00 0.00 0.00 175.10 173.36 3jqj s GLU 87 N 1.58 0.56 -0.22 2.72 -1.05 -0.13 -4.95 118.70 117.21 3jqj s GLU 87 Ca 0.00 -0.68 -0.19 0.00 -0.15 0.00 0.00 54.97 53.96 3jqj s GLU 87 Cb -0.15 -0.40 -0.03 0.00 -0.44 0.00 0.00 34.13 33.10 3jqj s GLU 87 CO -0.08 0.09 0.55 -1.17 0.95 0.00 0.00 175.26 175.59 3jqj s LEU 88 N -1.32 4.12 -1.11 1.83 2.96 -1.26 -0.28 118.68 123.62 3jqj s LEU 88 Ca -0.06 0.67 -0.10 0.00 -0.22 0.00 0.00 54.13 54.41 3jqj s LEU 88 Cb -0.09 -2.74 0.25 0.00 0.50 0.00 0.00 46.19 44.12 3jqj s LEU 88 CO 0.01 -0.23 1.15 -0.76 -1.32 0.00 0.00 176.35 175.19 3jqj s LEU 89 N 1.90 6.11 0.21 -0.68 1.43 0.11 -4.91 118.68 122.84 3jqj s LEU 89 Ca 0.24 -3.41 -0.22 0.00 -1.03 0.00 0.00 54.13 49.72 3jqj s LEU 89 Cb -0.16 -2.25 0.14 0.00 0.03 0.00 0.00 46.19 43.96 3jqj s LEU 89 CO 0.09 -0.40 1.55 0.50 0.23 0.00 0.00 176.35 178.33 3jqj h LYS 90 N 6.85 -0.03 -0.82 1.70 3.64 -1.94 -0.35 116.57 125.62 3jqj h LYS 90 Ca 0.20 0.00 0.09 0.00 -1.27 0.00 0.00 60.65 59.67 3jqj h LYS 90 Cb 0.89 0.01 -0.06 0.00 -0.41 0.00 0.00 32.23 32.66 3jqj h LYS 90 CO 1.04 -0.02 0.54 0.00 -2.27 0.00 0.00 179.45 178.74 3jqj h ALA 91 N 1.08 1.70 -0.03 5.00 0.00 -1.95 -1.91 119.26 123.15 3jqj h ALA 91 Ca 0.28 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.18 3jqj h ALA 91 Cb 0.55 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.15 3jqj h ALA 91 CO -0.93 0.13 0.00 0.39 0.00 0.00 0.00 179.25 178.84 3jqj n GLU 92 N -4.51 1.74 -3.89 0.00 1.02 -0.24 -4.94 120.64 109.83 3jqj n GLU 92 Ca 0.14 -1.08 -0.25 0.00 -0.02 0.00 0.00 57.16 55.95 3jqj n GLU 92 Cb 0.30 -1.47 -0.01 0.00 -0.02 0.00 0.00 31.44 30.24 3jqj n GLU 92 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 3jqj n LYS 93 N 0.31 -3.48 -3.78 3.49 5.02 -0.63 -4.87 118.16 114.21 3jqj n LYS 93 Ca 0.18 0.45 -0.13 0.00 -2.02 0.00 0.00 58.31 56.79 3jqj n LYS 93 Cb 0.38 -4.62 -0.11 0.00 -0.02 0.00 0.00 35.03 30.66 3jqj n LYS 93 CO 0.00 0.00 0.00 0.50 -0.52 0.00 0.00 177.40 177.38 3jqj s ARG 94 N -6.42 0.37 -0.20 1.97 3.52 -1.15 -1.14 118.95 115.90 3jqj s ARG 94 Ca 0.02 0.29 -0.09 0.00 -0.13 0.00 0.00 55.73 55.82 3jqj s ARG 94 Cb -0.01 0.17 -0.05 0.00 -1.56 0.00 0.00 34.95 33.51 3jqj s ARG 94 CO 0.87 -0.06 0.11 0.08 -0.81 0.00 0.00 175.30 175.50 3jqj s VAL 95 N -0.08 5.18 -0.10 7.11 1.01 0.00 0.05 120.40 133.57 3jqj s VAL 95 Ca -0.02 0.11 -0.01 0.00 0.00 0.00 0.00 61.98 62.06 3jqj s VAL 95 Cb -0.03 -3.37 -0.03 0.00 0.00 0.00 0.00 36.38 32.96 3jqj s VAL 95 CO 0.01 0.42 -0.06 -0.60 0.00 0.00 0.00 175.10 174.88 3jqj s ARG 96 N 0.55 3.13 -0.05 2.72 3.52 0.62 -1.04 118.95 128.39 3jqj s ARG 96 Ca 0.06 -0.53 0.06 0.00 -0.13 0.00 0.00 55.73 55.19 3jqj s ARG 96 Cb -0.12 -2.72 -0.01 0.00 -1.56 0.00 0.00 34.95 30.54 3jqj s ARG 96 CO 0.00 0.49 -0.24 0.42 -0.81 0.00 0.00 175.30 175.17 3jqj s ILE 97 N -0.34 1.96 0.01 4.11 1.01 0.28 -0.96 121.20 127.27 3jqj s ILE 97 Ca 0.05 -1.01 0.02 0.00 0.00 0.00 0.00 60.65 59.71 3jqj s ILE 97 Cb -0.12 -1.65 -0.01 0.00 0.01 0.00 0.00 42.46 40.68 3jqj s ILE 97 CO 0.02 0.55 -0.08 -0.70 0.00 0.00 0.00 174.94 174.73 3jqj s GLU 98 N -0.16 0.57 -0.07 2.79 2.12 -0.24 -0.50 118.70 123.22 3jqj s GLU 98 Ca -0.03 -0.42 -0.06 0.00 0.36 0.00 0.00 54.97 54.82 3jqj s GLU 98 Cb -0.13 -0.50 0.02 0.00 0.26 0.00 0.00 34.13 33.78 3jqj s GLU 98 CO 0.03 0.13 0.18 0.00 -0.54 0.00 0.00 175.26 175.06 3jqj s ALA 99 N -0.52 -0.44 -0.08 6.30 0.00 -0.51 -0.55 121.76 125.96 3jqj s ALA 99 Ca -0.01 0.51 0.02 0.00 0.00 0.00 0.00 51.96 52.48 3jqj s ALA 99 Cb -0.05 -0.30 0.01 0.00 0.00 0.00 0.00 23.12 22.79 3jqj s ALA 99 CO 0.00 -0.09 -0.14 0.99 0.00 0.00 0.00 175.76 176.53 3jqj s THR 100 N 0.13 1.30 0.05 0.00 2.01 -0.39 -1.21 115.64 117.53 3jqj s THR 100 Ca -0.00 -0.56 0.09 0.00 0.31 0.00 0.00 61.69 61.53 3jqj s THR 100 Cb -0.02 -1.18 -0.03 0.00 0.01 0.00 0.00 72.50 71.29 3jqj s THR 100 CO 0.00 0.39 -0.25 -0.69 -0.69 0.00 0.00 174.62 173.39 3jqj s VAL 101 N 0.73 2.00 0.10 3.82 1.01 -0.13 -1.51 120.40 126.42 3jqj s VAL 101 Ca -0.13 -1.37 0.03 0.00 0.00 0.00 0.00 61.98 60.51 3jqj s VAL 101 Cb -0.16 -1.72 -0.04 0.00 0.00 0.00 0.00 36.38 34.46 3jqj s VAL 101 CO 0.03 0.29 -0.09 -0.54 0.00 0.00 0.00 175.10 174.79 3jqj s LYS 102 N -1.30 0.84 0.07 2.72 1.02 -0.34 -1.57 119.74 121.17 3jqj s LYS 102 Ca 0.11 -1.22 -0.28 0.00 0.02 0.00 0.00 55.97 54.60 3jqj s LYS 102 Cb -0.10 -0.40 0.09 0.00 -0.52 0.00 0.00 37.83 36.91 3jqj s LYS 102 CO 0.02 0.04 1.10 -0.08 -0.92 0.00 0.00 175.35 175.51 3jqj s THR 103 N -2.88 0.00 -0.32 2.17 -1.32 -0.78 -1.52 115.64 110.98 3jqj s THR 103 Ca 0.08 -0.44 0.03 0.00 -1.21 0.00 0.00 61.69 60.14 3jqj s THR 103 Cb 0.00 -1.94 0.09 0.00 -1.51 0.00 0.00 72.50 69.15 3jqj s THR 103 CO -0.02 0.00 0.04 -0.75 -2.21 0.00 0.00 174.62 171.69 3jqj s LYS 104 N -2.90 1.36 0.37 7.08 2.20 -1.26 -0.30 119.74 126.29 3jqj s LYS 104 Ca 0.13 -1.58 -0.13 0.00 -0.36 0.00 0.00 55.97 54.03 3jqj s LYS 104 Cb 0.01 -2.85 0.05 0.00 -1.51 0.00 0.00 37.83 33.54 3jqj s LYS 104 CO -0.01 -0.90 0.73 0.00 -0.36 0.00 0.00 175.35 174.82 3jqj n ALA 105 N 4.44 -1.61 0.79 3.13 0.00 -0.70 -4.79 120.51 121.76 3jqj n ALA 105 Ca 0.00 -1.22 0.13 0.00 0.00 0.00 0.00 53.44 52.36 3jqj n ALA 105 Cb 0.42 0.97 0.49 0.00 0.00 0.00 0.00 19.45 21.33 3jqj n ALA 105 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3jqj n GLU 106 N -0.51 0.15 -4.03 0.00 4.71 -1.26 -1.47 120.64 118.23 3jqj n GLU 106 Ca -0.08 0.12 -0.12 0.00 -0.01 0.00 0.00 57.16 57.07 3jqj n GLU 106 Cb 0.56 -1.67 -0.12 0.00 -1.01 0.00 0.00 31.44 29.20 3jqj n GLU 106 CO 0.00 0.00 0.00 0.95 0.09 0.00 0.00 177.13 178.17 3jqj s THR 107 N -3.06 0.33 1.39 2.62 -4.23 -1.26 -4.87 115.64 106.56 3jqj s THR 107 Ca 0.12 -0.74 -0.21 0.00 -1.18 0.00 0.00 61.69 59.68 3jqj s THR 107 Cb 0.15 -0.39 0.35 0.00 1.34 0.00 0.00 72.50 73.96 3jqj s THR 107 CO 0.57 -0.28 0.88 0.61 -0.54 0.00 0.00 174.62 175.87 3jqj n GLY 108 N 1.98 -3.39 0.85 3.99 0.00 -1.26 -5.00 105.19 102.35 3jqj n GLY 108 Ca -0.20 -1.53 0.05 0.00 0.00 0.00 0.00 46.02 44.34 3jqj n GLY 108 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 3jqj n VAL 109 N -5.58 1.55 -0.31 1.61 0.24 -1.26 -4.80 118.33 109.77 3jqj n VAL 109 Ca 0.10 -2.55 -0.01 0.00 -2.04 0.00 0.00 64.34 59.84 3jqj n VAL 109 Cb 0.58 0.12 0.16 0.00 -1.47 0.00 0.00 33.84 33.24 3jqj n VAL 109 CO 0.00 0.00 0.00 -0.33 -2.14 0.00 0.00 176.83 174.36 3jqj h GLU 110 N 0.97 1.19 -0.67 7.34 3.07 -1.93 -2.42 114.58 122.13 3jqj h GLU 110 Ca -0.07 -0.07 -0.04 0.00 -0.50 0.00 0.00 59.36 58.68 3jqj h GLU 110 Cb 1.26 -0.27 -0.03 0.00 -0.84 0.00 0.00 28.75 28.87 3jqj h GLU 110 CO 0.03 0.79 0.26 0.52 -1.40 0.00 0.00 179.01 179.21 3jqj h MET 111 N 1.23 0.99 -0.63 2.33 2.86 -1.99 0.19 114.93 119.90 3jqj h MET 111 Ca 0.33 -0.16 -0.06 0.00 -2.06 0.00 0.00 59.70 57.75 3jqj h MET 111 Cb -0.14 -0.17 -0.03 0.00 0.06 0.00 0.00 31.60 31.32 3jqj h MET 111 CO -0.07 0.81 0.18 0.93 1.06 0.00 0.00 176.91 179.81 3jqj h GLU 112 N 0.97 1.00 -0.14 1.72 3.07 -1.77 0.17 114.58 119.60 3jqj h GLU 112 Ca 0.23 -0.23 -0.03 0.00 -0.50 0.00 0.00 59.36 58.83 3jqj h GLU 112 Cb 0.19 -0.14 -0.00 0.00 -0.84 0.00 0.00 28.75 27.96 3jqj h GLU 112 CO -0.02 0.90 -0.02 0.00 -1.40 0.00 0.00 179.01 178.46 3jqj h ALA 113 N 1.06 0.19 -0.48 3.43 0.00 -1.03 -0.90 119.26 121.53 3jqj h ALA 113 Ca 0.20 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 3jqj h ALA 113 Cb 0.33 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 3jqj h ALA 113 CO -0.00 -0.08 0.28 0.52 0.00 0.00 0.00 179.25 179.97 3jqj h MET 114 N -0.04 0.65 -0.67 0.00 2.86 -0.85 -2.35 114.93 114.53 3jqj h MET 114 Ca 0.04 -0.07 -0.08 0.00 -2.06 0.00 0.00 59.70 57.53 3jqj h MET 114 Cb 0.43 -0.13 -0.03 0.00 0.06 0.00 0.00 31.60 31.93 3jqj h MET 114 CO 0.01 0.49 0.11 1.15 1.06 0.00 0.00 176.91 179.73 3jqj h THR 115 N 0.63 1.26 -0.40 2.22 2.02 -0.65 -0.89 112.91 117.10 3jqj h THR 115 Ca 0.17 -1.04 0.01 0.00 0.77 0.00 0.00 66.41 66.32 3jqj h THR 115 Cb 0.01 0.63 -0.02 0.00 -1.74 0.00 0.00 68.15 67.03 3jqj h THR 115 CO -0.03 0.39 0.25 0.00 0.37 0.00 0.00 175.52 176.50 3jqj h ALA 116 N 1.07 0.50 -0.52 6.16 0.00 -0.95 -1.24 119.26 124.28 3jqj h ALA 116 Ca 0.20 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 55.05 3jqj h ALA 116 Cb 0.44 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 3jqj h ALA 116 CO 0.01 -0.08 0.14 0.00 0.00 0.00 0.00 179.25 179.32 3jqj h ALA 118 N 1.01 0.67 -0.11 0.00 0.00 -0.88 -0.83 119.26 119.13 3jqj h ALA 118 Ca 0.17 -0.16 -0.17 0.00 0.00 0.00 0.00 54.91 54.74 3jqj h ALA 118 Cb 0.32 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 3jqj h ALA 118 CO 0.00 0.29 -0.66 0.28 0.00 0.00 0.00 179.25 179.16 3jqj h VAL 119 N 0.70 1.36 -0.73 0.00 2.07 -1.20 -0.17 116.25 118.28 3jqj h VAL 119 Ca 0.17 -2.01 -0.01 0.00 0.82 0.00 0.00 66.70 65.66 3jqj h VAL 119 Cb 0.21 2.00 -0.03 0.00 -1.52 0.00 0.00 31.29 31.94 3jqj h VAL 119 CO -0.01 0.61 0.40 0.00 0.02 0.00 0.00 177.57 178.58 3jqj h ALA 120 N 0.99 0.93 -0.50 1.67 0.00 -1.10 0.36 119.26 121.61 3jqj h ALA 120 Ca -0.02 -0.12 -0.09 0.00 0.00 0.00 0.00 54.91 54.69 3jqj h ALA 120 Cb 1.21 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.69 3jqj h ALA 120 CO 0.11 0.45 -0.04 0.00 0.00 0.00 0.00 179.25 179.77 3jqj h ALA 121 N 1.20 0.68 -0.35 0.00 0.00 -0.87 -1.33 119.26 118.60 3jqj h ALA 121 Ca 0.26 -0.31 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 3jqj h ALA 121 Cb 0.04 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 3jqj h ALA 121 CO -0.04 0.53 0.17 -0.07 0.00 0.00 0.00 179.25 179.84 3jqj h LEU 122 N 0.78 0.42 -0.27 0.00 3.38 -0.51 -1.70 115.31 117.41 3jqj h LEU 122 Ca 0.14 -0.03 -0.21 0.00 0.09 0.00 0.00 57.88 57.87 3jqj h LEU 122 Cb 0.58 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.22 3jqj h LEU 122 CO 0.03 0.36 -0.83 0.74 0.09 0.00 0.00 178.44 178.83 3jqj h THR 123 N 0.48 1.37 -0.50 0.22 2.02 -0.43 -0.83 112.91 115.25 3jqj h THR 123 Ca 0.12 -2.25 0.00 0.00 0.77 0.00 0.00 66.41 65.06 3jqj h THR 123 Cb 0.05 2.23 -0.02 0.00 -1.74 0.00 0.00 68.15 68.66 3jqj h THR 123 CO -0.02 0.68 0.33 0.58 0.37 0.00 0.00 175.52 177.46 3jqj h VAL 124 N 0.29 1.13 -0.12 3.16 2.07 -0.74 0.08 116.25 122.12 3jqj h VAL 124 Ca -0.06 -0.25 0.01 0.00 0.82 0.00 0.00 66.70 67.23 3jqj h VAL 124 Cb 1.44 0.40 -0.01 0.00 -1.52 0.00 0.00 31.29 31.60 3jqj h VAL 124 CO 0.15 0.13 0.03 0.22 0.02 0.00 0.00 177.57 178.12 3jqj h TYR 125 N 0.67 0.06 -0.70 1.57 3.20 -1.15 -2.01 116.97 118.61 3jqj h TYR 125 Ca 0.18 0.01 0.02 0.00 3.14 0.00 0.00 58.73 62.08 3jqj h TYR 125 Cb -0.07 -0.01 -0.04 0.00 1.54 0.00 0.00 36.73 38.15 3jqj h TYR 125 CO -0.04 0.03 0.46 0.22 -1.64 0.00 0.00 178.16 177.19 3jqj h ASP 126 N 0.09 0.77 1.01 -2.11 3.58 -0.69 0.35 116.42 119.42 3jqj h ASP 126 Ca 0.05 -0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.49 3jqj h ASP 126 Cb 0.04 -0.19 0.00 0.00 1.72 0.00 0.00 39.33 40.90 3jqj h ASP 126 CO -0.06 0.55 0.00 0.23 -2.88 0.00 0.00 179.24 177.08 3jqj n MET 127 N -4.44 0.07 0.00 0.28 2.81 -0.02 -4.00 117.12 111.82 3jqj n MET 127 Ca 0.08 0.11 0.00 0.00 -1.81 0.00 0.00 57.70 56.08 3jqj n MET 127 Cb 0.07 -1.59 0.00 0.00 -0.71 0.00 0.00 33.22 30.99 3jqj n MET 127 CO 0.00 0.00 0.00 1.28 1.51 0.00 0.00 175.97 178.76 3jqj n LEU 128 N -1.71 0.34 0.16 4.03 4.77 -0.80 -4.20 117.00 119.59 3jqj n LEU 128 Ca 0.06 -0.43 0.12 0.00 -0.03 0.00 0.00 56.01 55.73 3jqj n LEU 128 Cb 0.33 0.00 0.57 0.00 -2.33 0.00 0.00 43.42 41.99 3jqj n LEU 128 CO 0.25 0.09 0.86 0.07 -1.33 0.00 0.00 177.39 177.33 3jqj h LYS 129 N 0.00 0.00 -0.07 3.23 2.10 -0.46 -1.51 116.57 119.85 3jqj h LYS 129 Ca 0.00 0.00 -0.09 0.00 -2.00 0.00 0.00 60.65 58.56 3jqj h LYS 129 Cb 0.16 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.47 3jqj h LYS 129 CO 0.00 0.00 -0.35 0.00 -2.00 0.00 0.00 179.45 177.10 3jqj h ALA 130 N 2.12 1.27 0.15 0.07 0.00 -1.84 -3.04 119.26 117.99 3jqj h ALA 130 Ca 0.00 -0.35 -0.27 0.00 0.00 0.00 0.00 54.91 54.29 3jqj h ALA 130 Cb 0.19 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 17.91 3jqj h ALA 130 CO 0.00 0.51 -1.30 0.00 0.00 0.00 0.00 179.25 178.46 3jqj h ALA 131 N 1.51 0.06 -2.39 0.00 0.00 -1.66 -3.45 119.26 113.34 3jqj h ALA 131 Ca 0.01 -0.96 -0.26 0.00 0.00 0.00 0.00 54.91 53.71 3jqj h ALA 131 Cb 0.69 0.34 -0.34 0.00 0.00 0.00 0.00 17.79 18.49 3jqj h ALA 131 CO 0.05 0.71 -0.57 -1.12 0.00 0.00 0.00 179.25 178.32 3jqj s SER 132 N -7.11 0.91 0.09 0.00 0.01 -1.05 -4.78 113.70 101.77 3jqj s SER 132 Ca -0.17 0.02 0.23 0.00 1.31 0.00 0.00 55.95 57.34 3jqj s SER 132 Cb 0.03 0.64 0.92 0.00 0.21 0.00 0.00 66.02 67.82 3jqj s SER 132 CO 0.81 -0.31 1.71 0.29 0.41 0.00 0.00 173.24 176.16 3jqj n LYS 133 N 5.34 0.09 -0.01 12.44 5.02 -1.18 -3.33 118.16 136.52 3jqj n LYS 133 Ca -0.05 0.20 0.14 0.00 -2.02 0.00 0.00 58.31 56.58 3jqj n LYS 133 Cb 0.50 -1.63 0.54 0.00 -0.02 0.00 0.00 35.03 34.42 3jqj n LYS 133 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3jqj n GLY 134 N 0.70 -0.07 3.60 0.72 0.00 -1.26 -4.95 105.19 103.93 3jqj n GLY 134 Ca 0.05 -0.41 -0.42 0.00 0.00 0.00 0.00 46.02 45.24 3jqj n GLY 134 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3jqj n LEU 135 N 0.07 2.40 -4.23 0.99 4.77 -1.21 -4.98 117.00 114.80 3jqj n LEU 135 Ca 0.19 1.05 -0.30 0.00 -0.03 0.00 0.00 56.01 56.92 3jqj n LEU 135 Cb 0.32 -1.34 -0.16 0.00 -2.33 0.00 0.00 43.42 39.91 3jqj n LEU 135 CO 0.16 -1.53 -0.55 -0.69 -1.33 0.00 0.00 177.39 173.46 3jqj s VAL 136 N -1.26 1.85 -0.70 4.08 1.01 -1.24 -5.01 120.40 119.13 3jqj s VAL 136 Ca 0.62 -0.96 -0.21 0.00 0.00 0.00 0.00 61.98 61.43 3jqj s VAL 136 Cb -0.58 -1.56 0.09 0.00 0.00 0.00 0.00 36.38 34.33 3jqj s VAL 136 CO 0.57 0.52 0.96 -0.63 0.00 0.00 0.00 175.10 176.52 3jqj s ILE 137 N -0.20 4.46 0.07 2.22 1.01 -1.26 -1.03 121.20 126.47 3jqj s ILE 137 Ca -0.01 -0.67 -0.21 0.00 0.00 0.00 0.00 60.65 59.77 3jqj s ILE 137 Cb -0.12 -4.68 -0.11 0.00 0.01 0.00 0.00 42.46 37.56 3jqj s ILE 137 CO 0.02 -1.43 1.54 0.77 0.00 0.00 0.00 174.94 175.85 3jqj h SER 138 N 9.39 0.27 -5.06 3.58 4.64 -1.72 -3.47 113.55 121.17 3jqj h SER 138 Ca -0.21 -0.26 -0.11 0.00 -0.47 0.00 0.00 61.79 60.74 3jqj h SER 138 Cb 1.06 -0.07 -0.18 0.00 -0.31 0.00 0.00 62.40 62.91 3jqj h SER 138 CO 1.16 0.46 -0.40 -1.10 -0.87 0.00 0.00 176.83 176.08 3jqj s GLN 139 N -5.18 0.67 -0.10 4.77 -0.21 -1.26 -5.01 119.66 113.35 3jqj s GLN 139 Ca -0.14 -0.61 -0.04 0.00 0.02 0.00 0.00 55.36 54.59 3jqj s GLN 139 Cb 0.06 0.28 0.05 0.00 1.00 0.00 0.00 33.01 34.41 3jqj s GLN 139 CO 0.71 -0.19 0.19 0.08 -2.12 0.00 0.00 175.29 173.96 3jqj s VAL 140 N -2.46 -0.30 0.07 1.09 1.01 -1.26 -1.72 120.40 116.83 3jqj s VAL 140 Ca -0.06 0.30 -0.17 0.00 0.00 0.00 0.00 61.98 62.05 3jqj s VAL 140 Cb -0.02 -0.36 0.03 0.00 0.00 0.00 0.00 36.38 36.04 3jqj s VAL 140 CO -0.03 0.11 0.39 0.00 0.00 0.00 0.00 175.10 175.56 3jqj s ARG 141 N 2.32 0.95 0.26 2.72 1.70 -0.35 -5.00 118.95 121.55 3jqj s ARG 141 Ca 0.03 -0.51 -0.25 0.00 -0.47 0.00 0.00 55.73 54.53 3jqj s ARG 141 Cb -0.12 0.42 -0.09 0.00 -0.57 0.00 0.00 34.95 34.58 3jqj s ARG 141 CO -0.07 -0.34 0.86 -1.17 -1.08 0.00 0.00 175.30 173.50 3jqj s LEU 142 N -2.29 4.42 -0.10 -1.89 2.96 -1.26 -1.03 118.68 119.49 3jqj s LEU 142 Ca -0.02 1.71 0.04 0.00 -0.22 0.00 0.00 54.13 55.64 3jqj s LEU 142 Cb 0.00 -3.73 -0.09 0.00 0.50 0.00 0.00 46.19 42.87 3jqj s LEU 142 CO -0.06 0.03 -0.04 0.18 -1.32 0.00 0.00 176.35 175.14 3jqj n LEU 143 N 0.90 1.72 -3.56 -0.68 4.77 0.73 -4.62 117.00 116.26 3jqj n LEU 143 Ca -0.01 -0.04 -0.16 0.00 -0.03 0.00 0.00 56.01 55.78 3jqj n LEU 143 Cb 0.50 -0.14 -0.06 0.00 -2.33 0.00 0.00 43.42 41.39 3jqj n LEU 143 CO 0.45 0.49 0.34 -2.28 -1.33 0.00 0.00 177.39 175.06 3jqj s HIS 144 N -2.22 -0.53 -0.20 -1.77 5.04 -0.84 -0.92 115.29 113.86 3jqj s HIS 144 Ca -0.11 0.79 -0.15 0.00 -1.54 0.00 0.00 55.06 54.06 3jqj s HIS 144 Cb 0.03 0.36 0.06 0.00 0.04 0.00 0.00 32.58 33.07 3jqj s HIS 144 CO 0.31 -0.61 0.50 -1.59 -2.34 0.00 0.00 174.74 171.01 3jqj s LYS 145 N -1.71 0.54 0.03 2.88 0.00 -0.34 -0.95 119.74 120.19 3jqj s LYS 145 Ca -0.09 0.80 -0.00 0.00 0.00 0.00 0.00 55.97 56.68 3jqj s LYS 145 Cb -0.01 0.16 -0.03 0.00 0.00 0.00 0.00 37.83 37.96 3jqj s LYS 145 CO 0.05 -0.11 -0.03 0.00 0.00 0.00 0.00 175.35 175.25 3jqj s ALA 146 N 0.84 0.26 0.00 0.59 0.00 -0.38 -0.56 121.76 122.50 3jqj s ALA 146 Ca -0.05 -0.76 0.00 0.00 0.00 0.00 0.00 51.96 51.16 3jqj s ALA 146 Cb -0.05 0.17 0.00 0.00 0.00 0.00 0.00 23.12 23.24 3jqj s ALA 146 CO -0.07 -0.20 0.00 0.41 0.00 0.00 0.00 175.76 175.90 3jqj n GLY 147 N 1.22 1.08 0.00 0.00 0.00 -1.26 -2.01 105.19 104.22 3jqj n GLY 147 Ca -0.21 -1.78 0.00 0.00 0.00 0.00 0.00 46.02 44.03 3jqj n GLY 147 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3jqj n GLY 148 N 1.06 0.79 0.22 -0.02 0.00 -1.26 -4.31 105.19 101.67 3jqj n GLY 148 Ca 0.00 -1.72 -0.06 0.00 0.00 0.00 0.00 46.02 44.24 3jqj n GLY 148 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3jqj h LYS 149 N 0.00 -0.10 0.00 1.61 3.64 -2.00 -0.61 116.57 119.11 3jqj h LYS 149 Ca 0.00 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.39 3jqj h LYS 149 Cb 0.00 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 31.84 3jqj h LYS 149 CO 0.00 -0.07 0.00 -1.13 -2.27 0.00 0.00 179.45 175.98 3jqj n SER 150 N -5.35 0.00 0.00 4.20 3.41 -1.26 -4.96 113.62 109.66 3jqj n SER 150 Ca 0.01 0.41 0.00 0.00 -0.26 0.00 0.00 58.87 59.03 3jqj n SER 150 Cb 0.26 -0.43 0.00 0.00 -0.26 0.00 0.00 64.21 63.78 3jqj n SER 150 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3jqj n GLY 151 N -0.86 -0.17 3.78 5.00 0.00 -0.24 -4.87 105.19 107.84 3jqj n GLY 151 Ca 0.02 -1.03 -0.39 0.00 0.00 0.00 0.00 46.02 44.62 3jqj n GLY 151 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3jqj s GLU 152 N 0.00 4.55 -0.00 1.61 2.12 -1.26 -4.17 118.70 121.54 3jqj s GLU 152 Ca 0.00 1.14 0.02 0.00 0.36 0.00 0.00 54.97 56.49 3jqj s GLU 152 Cb 0.00 -3.22 -0.00 0.00 0.26 0.00 0.00 34.13 31.16 3jqj s GLU 152 CO 0.00 0.55 -0.06 -0.46 -0.54 0.00 0.00 175.26 174.76 3jqj s TRP 153 N -1.19 0.51 -0.12 5.30 -0.00 0.28 -5.00 118.94 118.72 3jqj s TRP 153 Ca 0.37 -0.11 -0.07 0.00 -0.00 0.00 0.00 56.10 56.29 3jqj s TRP 153 Cb -0.23 -0.32 0.05 0.00 -0.00 0.00 0.00 33.47 32.97 3jqj s TRP 153 CO 0.26 -0.01 0.29 0.50 -0.00 0.00 0.00 176.95 177.99 3jqj s ARG 154 N -0.17 0.27 0.29 5.86 3.52 -1.26 -1.20 118.95 126.26 3jqj s ARG 154 Ca 0.02 0.58 -0.30 0.00 -0.13 0.00 0.00 55.73 55.90 3jqj s ARG 154 Cb -0.02 -0.06 -0.12 0.00 -1.56 0.00 0.00 34.95 33.18 3jqj s ARG 154 CO -0.00 -0.15 1.55 -2.13 -0.81 0.00 0.00 175.30 173.76 3jqj n ARG 155 N 4.08 2.57 0.00 5.12 0.63 -0.10 -5.00 116.66 123.97 3jqj n ARG 155 Ca -0.23 0.91 0.12 0.00 -0.92 0.00 0.00 57.85 57.73 3jqj n ARG 155 Cb 0.54 -2.66 0.72 0.00 0.45 0.00 0.00 32.46 31.51 3jqj n ARG 155 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51