#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jqj s PRO 11 N 0.00 2.37 -0.13 2.89 0.02 -1.26 -5.04 135.00 133.85 3jqj s PRO 11 Ca 0.00 1.89 -0.30 0.00 0.02 0.00 0.00 61.00 62.61 3jqj s PRO 11 Cb 0.00 -1.85 0.12 0.00 0.02 0.00 0.00 34.50 32.79 3jqj s PRO 11 CO 0.00 -1.69 0.94 -0.98 -0.33 0.00 0.00 177.00 174.94 3jqj s ARG 12 N -3.63 0.68 -0.58 5.54 1.70 -1.26 -5.09 118.95 116.31 3jqj s ARG 12 Ca 0.78 0.12 -0.21 0.00 -0.47 0.00 0.00 55.73 55.96 3jqj s ARG 12 Cb -0.33 0.32 0.07 0.00 -0.57 0.00 0.00 34.95 34.45 3jqj s ARG 12 CO 0.42 -0.22 0.78 1.41 -1.08 0.00 0.00 175.30 176.60 3jqj s MET 13 N -1.31 3.12 0.06 3.89 -2.45 -1.26 -4.89 119.30 116.46 3jqj s MET 13 Ca -0.03 -0.94 -0.31 0.00 -1.25 0.00 0.00 55.69 53.17 3jqj s MET 13 Cb -0.00 -4.18 -0.16 0.00 1.25 0.00 0.00 34.83 31.73 3jqj s MET 13 CO 0.02 -1.51 0.76 0.28 1.05 0.00 0.00 175.02 175.62 3jqj n VAL 14 N 5.74 0.56 -2.64 10.11 0.31 -1.26 -4.84 118.33 126.32 3jqj n VAL 14 Ca -0.06 -0.14 -0.43 0.00 -0.01 0.00 0.00 64.34 63.70 3jqj n VAL 14 Cb 0.45 0.00 -0.02 0.00 -0.91 0.00 0.00 33.84 33.36 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 -0.28 6.92 -0.10 4.52 3.68 -1.26 -4.85 116.67 125.30 3jqj s ASP 15 Ca 0.70 1.04 0.15 0.00 2.13 0.00 0.00 52.55 56.57 3jqj s ASP 15 Cb -0.99 -2.54 0.23 0.00 -1.45 0.00 0.00 42.92 38.16 3jqj s ASP 15 CO 0.48 -0.89 1.12 1.33 0.13 0.00 0.00 175.17 177.34 3jqj n VAL 16 N 5.89 1.47 -0.34 1.11 0.24 -1.26 -4.86 118.33 120.59 3jqj n VAL 16 Ca 0.12 -1.78 0.12 0.00 -2.04 0.00 0.00 64.34 60.76 3jqj n VAL 16 Cb 0.47 -0.07 0.31 0.00 -1.47 0.00 0.00 33.84 33.08 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 1.61 0.67 -0.64 3.34 2.02 -1.97 -2.15 112.91 115.78 3jqj h THR 17 Ca -0.00 -0.23 0.00 0.00 0.77 0.00 0.00 66.41 66.94 3jqj h THR 17 Cb 1.09 -0.07 0.00 0.00 -1.74 0.00 0.00 68.15 67.43 3jqj h THR 17 CO 0.00 0.12 0.00 -0.62 0.37 0.00 0.00 175.52 175.40 3jqj n GLU 18 N -4.83 3.39 -3.15 6.66 1.02 -1.26 -4.94 120.64 117.53 3jqj n GLU 18 Ca 0.22 -2.68 -0.35 0.00 -0.02 0.00 0.00 57.16 54.33 3jqj n GLU 18 Cb 0.57 -1.80 -0.06 0.00 -0.02 0.00 0.00 31.44 30.13 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 -1.67 4.15 0.57 3.49 1.02 -0.81 -5.04 119.74 121.45 3jqj s LYS 19 Ca 0.48 0.76 -0.19 0.00 0.02 0.00 0.00 55.97 57.04 3jqj s LYS 19 Cb 0.30 -2.80 -0.04 0.00 -0.52 0.00 0.00 37.83 34.77 3jqj s LYS 19 CO 0.25 0.36 1.15 -1.25 -0.92 0.00 0.00 175.35 174.94 3jqj s PRO 20 N -2.18 3.18 -0.42 -1.68 0.04 -1.26 -4.77 135.00 127.91 3jqj s PRO 20 Ca 0.44 1.64 -0.26 0.00 0.04 0.00 0.00 61.00 62.86 3jqj s PRO 20 Cb -0.15 -1.98 0.02 0.00 0.04 0.00 0.00 34.50 32.43 3jqj s PRO 20 CO 0.20 -1.00 0.94 -1.21 0.04 0.00 0.00 177.00 175.97 3jqj s GLU 21 N -3.40 3.70 0.31 4.56 2.02 -1.26 -4.22 118.70 120.40 3jqj s GLU 21 Ca 0.73 0.40 0.09 0.00 0.02 0.00 0.00 54.97 56.20 3jqj s GLU 21 Cb -0.25 -3.86 -0.06 0.00 0.10 0.00 0.00 34.13 30.06 3jqj s GLU 21 CO 0.30 -1.10 -0.09 0.95 0.02 0.00 0.00 175.26 175.34 3jqj s THR 22 N 3.67 2.02 -0.03 3.63 -4.23 -0.53 -4.75 115.64 115.43 3jqj s THR 22 Ca 0.38 -2.19 -0.30 0.00 -1.18 0.00 0.00 61.69 58.40 3jqj s THR 22 Cb -0.11 -2.53 -0.04 0.00 1.34 0.00 0.00 72.50 71.16 3jqj s THR 22 CO 0.23 -0.27 1.34 -0.36 -0.54 0.00 0.00 174.62 175.02 3jqj s PHE 23 N -2.76 2.93 0.07 3.99 2.99 -1.26 -1.36 117.98 122.58 3jqj s PHE 23 Ca 0.31 0.94 0.08 0.00 0.00 0.00 0.00 56.93 58.25 3jqj s PHE 23 Cb 0.02 -3.58 -0.03 0.00 0.00 0.00 0.00 43.02 39.43 3jqj s PHE 23 CO 0.14 -2.08 -0.21 1.03 -0.00 0.00 0.00 175.22 174.10 3jqj s ARG 24 N 2.47 1.29 -0.02 0.44 0.52 0.93 -4.27 118.95 120.32 3jqj s ARG 24 Ca 0.61 -1.05 -0.10 0.00 -0.52 0.00 0.00 55.73 54.67 3jqj s ARG 24 Cb -0.29 -1.48 0.01 0.00 0.52 0.00 0.00 34.95 33.72 3jqj s ARG 24 CO 0.24 0.36 0.22 -0.08 0.02 0.00 0.00 175.30 176.07 3jqj s THR 25 N -0.96 0.06 -0.10 0.02 -1.32 -0.91 -1.81 115.64 110.62 3jqj s THR 25 Ca 0.07 -0.50 -0.13 0.00 -1.21 0.00 0.00 61.69 59.93 3jqj s THR 25 Cb -0.09 -0.49 0.03 0.00 -1.51 0.00 0.00 72.50 70.44 3jqj s THR 25 CO 0.03 -0.27 0.34 0.00 -2.21 0.00 0.00 174.62 172.51 3jqj s ALA 26 N -1.12 -0.86 -0.04 11.08 0.00 -0.75 -1.08 121.76 129.00 3jqj s ALA 26 Ca -0.12 0.84 0.02 0.00 0.00 0.00 0.00 51.96 52.70 3jqj s ALA 26 Cb -0.06 -0.42 0.01 0.00 0.00 0.00 0.00 23.12 22.65 3jqj s ALA 26 CO 0.02 -0.19 -0.07 0.99 0.00 0.00 0.00 175.76 176.51 3jqj s THR 27 N -0.17 0.70 0.25 0.00 2.01 0.98 -1.04 115.64 118.36 3jqj s THR 27 Ca -0.03 -0.27 0.01 0.00 0.31 0.00 0.00 61.69 61.70 3jqj s THR 27 Cb -0.03 -0.66 -0.05 0.00 0.01 0.00 0.00 72.50 71.77 3jqj s THR 27 CO 0.01 0.24 0.10 0.00 -0.69 0.00 0.00 174.62 174.29 3jqj s ALA 28 N 0.50 1.64 0.13 7.40 0.00 -0.40 0.37 121.76 131.41 3jqj s ALA 28 Ca -0.08 -1.84 -0.06 0.00 0.00 0.00 0.00 51.96 49.98 3jqj s ALA 28 Cb -0.11 1.11 -0.02 0.00 0.00 0.00 0.00 23.12 24.10 3jqj s ALA 28 CO 0.01 -0.48 0.18 -1.83 0.00 0.00 0.00 175.76 173.64 3jqj s GLU 29 N -4.05 1.00 0.12 0.00 -1.05 -0.39 -1.53 118.70 112.80 3jqj s GLU 29 Ca 0.38 -1.21 -0.18 0.00 -0.15 0.00 0.00 54.97 53.81 3jqj s GLU 29 Cb 0.08 0.32 0.04 0.00 -0.44 0.00 0.00 34.13 34.13 3jqj s GLU 29 CO 0.13 -0.33 0.44 0.00 0.95 0.00 0.00 175.26 176.46 3jqj s ALA 30 N -3.97 -1.08 0.09 -0.84 0.00 0.26 -1.32 121.76 114.91 3jqj s ALA 30 Ca 0.16 0.10 0.04 0.00 0.00 0.00 0.00 51.96 52.27 3jqj s ALA 30 Cb 0.05 0.70 -0.03 0.00 0.00 0.00 0.00 23.12 23.83 3jqj s ALA 30 CO -0.02 -0.65 -0.11 -0.06 0.00 0.00 0.00 175.76 174.91 3jqj s PHE 31 N -3.66 1.13 -0.17 0.00 0.40 -0.03 -0.19 117.98 115.46 3jqj s PHE 31 Ca 0.02 -0.60 -0.00 0.00 -0.60 0.00 0.00 56.93 55.75 3jqj s PHE 31 Cb 0.01 -0.61 0.04 0.00 0.51 0.00 0.00 43.02 42.97 3jqj s PHE 31 CO -0.11 0.03 -0.06 0.08 0.70 0.00 0.00 175.22 175.86 3jqj s VAL 32 N -2.15 1.19 -0.05 -0.44 1.01 -0.45 0.18 120.40 119.69 3jqj s VAL 32 Ca 0.04 -0.68 -0.24 0.00 0.00 0.00 0.00 61.98 61.11 3jqj s VAL 32 Cb -0.05 -1.35 -0.04 0.00 0.00 0.00 0.00 36.38 34.95 3jqj s VAL 32 CO 0.01 0.15 0.72 -1.61 0.00 0.00 0.00 175.10 174.37 3jqj s GLU 33 N 1.60 4.45 0.12 2.72 2.02 -0.10 -0.87 118.70 128.63 3jqj s GLU 33 Ca 0.01 0.93 0.03 0.00 0.02 0.00 0.00 54.97 55.95 3jqj s GLU 33 Cb -0.15 -3.44 -0.04 0.00 0.10 0.00 0.00 34.13 30.60 3jqj s GLU 33 CO -0.08 0.08 0.18 -0.51 0.02 0.00 0.00 175.26 174.95 3jqj s LEU 34 N 0.72 4.06 0.36 1.80 1.43 -0.21 -3.44 118.68 123.40 3jqj s LEU 34 Ca 0.38 0.06 0.01 0.00 -1.03 0.00 0.00 54.13 53.56 3jqj s LEU 34 Cb -0.18 -2.68 -0.03 0.00 0.03 0.00 0.00 46.19 43.34 3jqj s LEU 34 CO 0.19 0.11 0.56 0.42 0.23 0.00 0.00 176.35 177.86 3jqj s THR 35 N -1.61 4.83 0.28 5.49 -4.23 -1.26 -4.87 115.64 114.27 3jqj s THR 35 Ca 0.32 -0.54 0.01 0.00 -1.18 0.00 0.00 61.69 60.31 3jqj s THR 35 Cb -0.11 -3.76 0.28 0.00 1.34 0.00 0.00 72.50 70.25 3jqj s THR 35 CO 0.25 -0.48 1.83 -0.33 -0.54 0.00 0.00 174.62 175.36 3jqj h GLU 36 N 0.72 0.96 -0.45 3.99 4.39 -1.98 0.22 114.58 122.42 3jqj h GLU 36 Ca -0.49 -0.06 -0.01 0.00 0.34 0.00 0.00 59.36 59.14 3jqj h GLU 36 Cb 1.23 -0.22 -0.02 0.00 -0.10 0.00 0.00 28.75 29.64 3jqj h GLU 36 CO 0.60 0.64 0.23 0.93 -1.16 0.00 0.00 179.01 180.25 3jqj h GLU 37 N 0.99 0.64 -0.32 2.33 3.07 -1.93 0.19 114.58 119.55 3jqj h GLU 37 Ca 0.49 -0.09 -0.06 0.00 -0.50 0.00 0.00 59.36 59.21 3jqj h GLU 37 Cb 0.48 -0.12 -0.01 0.00 -0.84 0.00 0.00 28.75 28.26 3jqj h GLU 37 CO -0.27 0.53 -0.05 0.00 -1.40 0.00 0.00 179.01 177.83 3jqj h ALA 38 N 1.08 0.44 -0.61 3.43 0.00 -1.55 -0.93 119.26 121.12 3jqj h ALA 38 Ca 0.16 -0.27 0.01 0.00 0.00 0.00 0.00 54.91 54.80 3jqj h ALA 38 Cb 0.09 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 3jqj h ALA 38 CO -0.02 0.24 0.40 1.25 0.00 0.00 0.00 179.25 181.12 3jqj h LEU 39 N 0.38 0.70 0.31 0.00 5.85 -0.41 0.18 115.31 122.32 3jqj h LEU 39 Ca 0.08 -0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.79 3jqj h LEU 39 Cb 0.52 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.36 3jqj h LEU 39 CO 0.03 0.51 -0.29 -1.28 -0.34 0.00 0.00 178.44 177.06 3jqj h SER 40 N 0.82 -0.76 -0.84 1.25 0.87 -0.43 -0.79 113.55 113.67 3jqj h SER 40 Ca 0.22 0.07 0.04 0.00 -1.23 0.00 0.00 61.79 60.89 3jqj h SER 40 Cb -0.10 0.26 -0.05 0.00 -0.44 0.00 0.00 62.40 62.07 3jqj h SER 40 CO -0.05 -0.42 0.53 0.00 -0.53 0.00 0.00 176.83 176.37 3jqj h ALA 41 N -0.04 1.12 -0.07 6.23 0.00 -0.85 -2.25 119.26 123.40 3jqj h ALA 41 Ca -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 54.91 54.89 3jqj h ALA 41 Cb 0.56 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 3jqj h ALA 41 CO -0.04 0.33 -0.04 1.25 0.00 0.00 0.00 179.25 180.75 3jqj h LEU 42 N 1.01 -0.13 -2.52 0.00 6.46 -0.23 0.20 115.31 120.10 3jqj h LEU 42 Ca 0.35 0.03 -0.00 0.00 -0.12 0.00 0.00 57.88 58.14 3jqj h LEU 42 Cb 0.07 0.07 -0.00 0.00 -0.73 0.00 0.00 40.66 40.07 3jqj h LEU 42 CO -0.14 -0.05 -0.01 -0.33 -0.62 0.00 0.00 178.44 177.29 3jqj h GLU 43 N -0.03 0.00 -0.16 1.25 5.08 -0.78 -1.32 114.58 118.61 3jqj h GLU 43 Ca 0.04 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.40 3jqj h GLU 43 Cb 0.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.35 3jqj h GLU 43 CO -0.10 0.01 0.00 1.63 -1.00 0.00 0.00 179.01 179.55 3jqj n LYS 44 N -3.19 2.01 0.00 2.33 5.02 -0.51 -4.92 118.16 118.91 3jqj n LYS 44 Ca -0.02 -1.50 0.00 0.00 -2.02 0.00 0.00 58.31 54.77 3jqj n LYS 44 Cb 0.14 -1.45 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 1.27 0.84 0.00 0.72 0.00 -0.50 -5.00 105.19 102.52 3jqj n GLY 45 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 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 -0.67 1.42 -0.02 0.00 0.59 -3.84 105.19 101.20 3jqj n GLY 46 Ca 0.00 -2.18 0.12 0.00 0.00 0.00 0.00 46.02 43.95 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 1.15 0.00 1.61 0.24 -1.26 -4.68 118.33 115.39 3jqj n VAL 47 Ca 0.00 -1.03 0.00 0.00 -2.04 0.00 0.00 64.34 61.27 3jqj n VAL 47 Cb 0.00 0.44 0.00 0.00 -1.47 0.00 0.00 33.84 32.81 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 1.60 0.94 0.00 7.63 0.00 -1.26 -4.96 105.19 109.14 3jqj n GLY 48 Ca 0.25 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.37 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 -1.27 0.54 0.00 1.61 5.02 -1.26 -5.08 118.16 117.71 3jqj n LYS 49 Ca 0.00 -0.03 0.00 0.00 -2.02 0.00 0.00 58.31 56.26 3jqj n LYS 49 Cb 0.00 -1.43 0.00 0.00 -0.02 0.00 0.00 35.03 33.58 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 1.44 2.22 3.62 0.72 0.00 -1.26 -5.03 105.19 106.90 3jqj n GLY 50 Ca 0.02 -2.02 -0.43 0.00 0.00 0.00 0.00 46.02 43.60 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 6.04 0.21 1.61 -1.08 -1.25 -4.50 116.67 117.70 3jqj s ASP 51 Ca 0.00 1.68 -0.10 0.00 -0.52 0.00 0.00 52.55 53.61 3jqj s ASP 51 Cb 0.00 -2.53 0.28 0.00 -1.46 0.00 0.00 42.92 39.22 3jqj s ASP 51 CO 0.00 -1.52 1.73 -0.65 0.52 0.00 0.00 175.17 175.24 3jqj h PRO 52 N 12.28 0.33 -0.24 4.34 0.11 -1.88 -2.39 132.00 144.55 3jqj h PRO 52 Ca -0.37 -0.02 -0.16 0.00 0.11 0.00 0.00 66.00 65.57 3jqj h PRO 52 Cb 1.18 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.21 3jqj h PRO 52 CO 1.00 0.22 -0.49 -0.07 -0.21 0.00 0.00 178.00 178.44 3jqj h LEU 53 N 0.34 0.70 -0.14 2.35 3.38 -1.92 -1.90 115.31 118.13 3jqj h LEU 53 Ca 0.31 -0.35 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 3jqj h LEU 53 Cb 0.42 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 40.96 3jqj h LEU 53 CO -0.34 1.07 -0.00 0.58 0.09 0.00 0.00 178.44 179.84 3jqj h VAL 54 N 0.51 1.25 -0.61 1.22 2.07 -1.87 -1.57 116.25 117.25 3jqj h VAL 54 Ca 0.02 -0.83 -0.10 0.00 0.82 0.00 0.00 66.70 66.62 3jqj h VAL 54 Cb 1.04 1.54 -0.02 0.00 -1.52 0.00 0.00 31.29 32.33 3jqj h VAL 54 CO 0.10 0.24 0.01 0.58 0.02 0.00 0.00 177.57 178.52 3jqj h VAL 55 N -0.03 1.27 -0.52 2.57 2.07 -1.46 -2.79 116.25 117.35 3jqj h VAL 55 Ca 0.04 -1.15 -0.08 0.00 0.82 0.00 0.00 66.70 66.34 3jqj h VAL 55 Cb 0.37 0.79 -0.02 0.00 -1.52 0.00 0.00 31.29 30.91 3jqj h VAL 55 CO 0.01 0.42 0.02 0.00 0.02 0.00 0.00 177.57 178.03 3jqj h ALA 56 N 0.99 1.05 -0.55 1.67 0.00 -1.32 -1.11 119.26 119.99 3jqj h ALA 56 Ca 0.17 -0.27 -0.04 0.00 0.00 0.00 0.00 54.91 54.77 3jqj h ALA 56 Cb 0.55 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 3jqj h ALA 56 CO 0.03 0.60 0.17 0.37 0.00 0.00 0.00 179.25 180.42 3jqj h GLN 57 N 0.81 0.85 -0.36 0.00 -0.00 -1.13 -0.89 115.11 114.39 3jqj h GLN 57 Ca 0.16 -0.18 -0.14 0.00 -0.00 0.00 0.00 58.65 58.48 3jqj h GLN 57 Cb 0.46 -0.12 -0.01 0.00 0.00 0.00 0.00 27.48 27.81 3jqj h GLN 57 CO 0.02 0.78 -0.34 -0.07 0.00 0.00 0.00 178.83 179.22 3jqj h LEU 58 N 0.76 0.85 -1.49 -2.39 3.38 -1.32 -2.65 115.31 112.45 3jqj h LEU 58 Ca 0.18 -0.36 -0.00 0.00 0.09 0.00 0.00 57.88 57.78 3jqj h LEU 58 Cb 0.28 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.77 3jqj h LEU 58 CO -0.01 1.11 0.28 0.00 0.09 0.00 0.00 178.44 179.91 3jqj h ALA 59 N 0.94 1.62 -0.32 1.53 0.00 -0.91 -1.87 119.26 120.25 3jqj h ALA 59 Ca 0.07 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 3jqj h ALA 59 Cb 0.89 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 3jqj h ALA 59 CO 0.08 0.33 0.12 0.78 0.00 0.00 0.00 179.25 180.56 3jqj h GLY 60 N 0.67 0.52 0.98 0.00 0.00 -0.82 -0.02 103.07 104.39 3jqj h GLY 60 Ca 0.17 -0.29 -0.02 0.00 0.00 0.00 0.00 47.33 47.19 3jqj h GLY 60 CO -0.03 0.27 0.24 -2.22 0.00 0.00 0.00 176.54 174.80 3jqj h ILE 61 N 0.36 1.20 -0.69 2.60 2.04 -1.22 -2.22 117.51 119.58 3jqj h ILE 61 Ca 0.11 -0.56 -0.06 0.00 1.00 0.00 0.00 64.86 65.35 3jqj h ILE 61 Cb 0.20 0.62 -0.03 0.00 -0.74 0.00 0.00 36.82 36.87 3jqj h ILE 61 CO -0.01 0.22 0.20 -0.07 0.00 0.00 0.00 178.15 178.50 3jqj h LEU 62 N 0.68 1.00 -1.03 1.44 3.38 -1.22 -2.94 115.31 116.62 3jqj h LEU 62 Ca 0.18 -0.19 -0.05 0.00 0.09 0.00 0.00 57.88 57.91 3jqj h LEU 62 Cb 0.12 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.58 3jqj h LEU 62 CO -0.02 0.94 0.17 0.00 0.09 0.00 0.00 178.44 179.62 3jqj h ALA 63 N 1.19 1.22 -0.78 1.53 0.00 -0.65 -2.41 119.26 119.37 3jqj h ALA 63 Ca 0.22 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 55.00 3jqj h ALA 63 Cb 0.30 -0.23 -0.06 0.00 0.00 0.00 0.00 17.79 17.81 3jqj h ALA 63 CO -0.01 0.55 0.47 0.00 0.00 0.00 0.00 179.25 180.26 3jqj h ALA 64 N 1.34 1.05 0.00 0.00 0.00 -1.22 -0.90 119.26 119.53 3jqj h ALA 64 Ca 0.19 -0.00 -0.04 0.00 0.00 0.00 0.00 54.91 55.06 3jqj h ALA 64 Cb 0.26 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 3jqj h ALA 64 CO -0.01 0.20 -0.18 0.87 0.00 0.00 0.00 179.25 180.13 3jqj h LYS 65 N 0.87 0.00 -0.02 0.00 1.57 -1.43 -2.96 116.57 114.59 3jqj h LYS 65 Ca 0.34 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.12 3jqj h LYS 65 Cb 0.15 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.46 3jqj h LYS 65 CO -0.16 0.18 -0.01 1.63 -0.57 0.00 0.00 179.45 180.51 3jqj n LYS 66 N -3.32 1.87 -0.23 3.15 5.02 -0.45 -4.57 118.16 119.62 3jqj n LYS 66 Ca 0.00 -1.29 0.04 0.00 -2.02 0.00 0.00 58.31 55.04 3jqj n LYS 66 Cb 0.42 -1.47 0.15 0.00 -0.02 0.00 0.00 35.03 34.10 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 3.14 0.50 0.00 -0.18 2.02 -1.09 -0.68 112.91 116.62 3jqj h THR 67 Ca 0.00 -0.07 -0.02 0.00 0.77 0.00 0.00 66.41 67.09 3jqj h THR 67 Cb 0.68 0.28 -0.00 0.00 -1.74 0.00 0.00 68.15 67.36 3jqj h THR 67 CO 0.00 0.04 -0.09 0.00 0.37 0.00 0.00 175.52 175.84 3jqj h ALA 68 N 1.60 1.31 0.00 6.16 0.00 -1.84 -0.41 119.26 126.07 3jqj h ALA 68 Ca 0.38 -0.08 -0.05 0.00 0.00 0.00 0.00 54.91 55.16 3jqj h ALA 68 Cb 0.63 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 3jqj h ALA 68 CO -0.52 0.11 -0.24 0.22 0.00 0.00 0.00 179.25 178.82 3jqj h ASP 69 N 0.00 0.00 0.08 0.00 3.58 -1.46 -3.36 116.42 115.27 3jqj h ASP 69 Ca -0.00 0.00 -0.37 0.00 0.42 0.00 0.00 57.03 57.08 3jqj h ASP 69 Cb 0.26 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.25 3jqj h ASP 69 CO 0.01 0.22 -2.29 0.18 -2.88 0.00 0.00 179.24 174.49 3jqj n LEU 70 N -3.15 1.67 -4.42 2.28 4.77 -0.65 -4.82 117.00 112.68 3jqj n LEU 70 Ca 0.03 0.03 -0.44 0.00 -0.03 0.00 0.00 56.01 55.60 3jqj n LEU 70 Cb 0.62 -0.33 -0.09 0.00 -2.33 0.00 0.00 43.42 41.29 3jqj n LEU 70 CO 0.37 0.71 0.00 -0.63 -1.33 0.00 0.00 177.39 176.51 3jqj s ILE 71 N -2.52 5.23 0.25 -0.08 -1.09 -0.26 -5.00 121.20 117.73 3jqj s ILE 71 Ca -0.21 -0.85 -0.12 0.00 -2.23 0.00 0.00 60.65 57.24 3jqj s ILE 71 Cb 0.08 -4.05 0.36 0.00 -1.58 0.00 0.00 42.46 37.26 3jqj s ILE 71 CO 0.73 -0.47 1.57 -0.65 -1.23 0.00 0.00 174.94 174.89 3jqj h PRO 72 N 8.71 -0.01 -0.52 2.79 0.11 -1.88 -2.14 132.00 139.06 3jqj h PRO 72 Ca -0.28 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.83 3jqj h PRO 72 Cb 1.11 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.23 3jqj h PRO 72 CO 0.82 -0.01 0.00 1.28 -0.21 0.00 0.00 178.00 179.88 3jqj n LEU 73 N -5.55 2.94 -4.76 2.35 4.77 -1.26 -4.94 117.00 110.55 3jqj n LEU 73 Ca 0.13 -1.45 -0.39 0.00 -0.03 0.00 0.00 56.01 54.27 3jqj n LEU 73 Cb 0.44 -0.35 -0.04 0.00 -2.33 0.00 0.00 43.42 41.14 3jqj n LEU 73 CO -0.09 0.72 0.76 0.00 -1.33 0.00 0.00 177.39 177.45 3jqj s HIS 75 N -1.27 3.82 -0.05 0.00 3.76 -1.26 -4.85 115.29 115.44 3jqj s HIS 75 Ca 0.47 1.55 -0.30 0.00 -0.15 0.00 0.00 55.06 56.62 3jqj s HIS 75 Cb -0.29 -2.71 -0.03 0.00 1.11 0.00 0.00 32.58 30.65 3jqj s HIS 75 CO 0.37 0.45 1.16 -1.25 -0.85 0.00 0.00 174.74 174.63 3jqj s PRO 76 N -1.43 4.38 0.13 8.40 0.04 -1.26 -4.75 135.00 140.51 3jqj s PRO 76 Ca 0.38 1.63 0.06 0.00 0.04 0.00 0.00 61.00 63.12 3jqj s PRO 76 Cb -0.21 -3.53 -0.04 0.00 0.04 0.00 0.00 34.50 30.77 3jqj s PRO 76 CO 0.24 -0.39 -0.15 -0.51 0.04 0.00 0.00 177.00 176.24 3jqj s LEU 77 N 2.00 2.42 -0.76 -3.56 1.43 -1.26 -5.09 118.68 113.86 3jqj s LEU 77 Ca 0.55 -0.84 -0.23 0.00 -1.03 0.00 0.00 54.13 52.59 3jqj s LEU 77 Cb -0.24 -0.59 0.07 0.00 0.03 0.00 0.00 46.19 45.46 3jqj s LEU 77 CO 0.22 -0.14 1.09 -2.16 0.23 0.00 0.00 176.35 175.60 3jqj s PRO 78 N -2.78 3.26 0.17 1.29 0.04 -1.26 -5.01 135.00 130.71 3jqj s PRO 78 Ca 0.11 -0.94 -0.30 0.00 0.04 0.00 0.00 61.00 59.91 3jqj s PRO 78 Cb -0.04 -4.46 -0.08 0.00 0.04 0.00 0.00 34.50 29.96 3jqj s PRO 78 CO 0.04 -1.90 1.31 -0.51 0.04 0.00 0.00 177.00 175.98 3jqj s LEU 79 N 4.17 4.40 -0.01 -3.56 1.43 -1.26 -4.38 118.68 119.47 3jqj s LEU 79 Ca 0.28 2.35 0.16 0.00 -1.03 0.00 0.00 54.13 55.89 3jqj s LEU 79 Cb -0.12 -3.60 -0.21 0.00 0.03 0.00 0.00 46.19 42.29 3jqj s LEU 79 CO 0.05 -0.54 0.50 0.35 0.23 0.00 0.00 176.35 176.94 3jqj n THR 80 N 3.02 0.00 -3.65 5.49 -2.24 -0.26 -4.98 114.28 111.65 3jqj n THR 80 Ca 0.07 -0.26 -0.13 0.00 -2.27 0.00 0.00 64.05 61.47 3jqj n THR 80 Cb 0.43 0.54 -0.08 0.00 -2.10 0.00 0.00 70.33 69.13 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 -3.20 -0.50 -0.09 3.38 0.00 -1.05 -4.96 107.32 100.91 3jqj s GLY 81 Ca -0.00 1.90 -0.03 0.00 0.00 0.00 0.00 44.72 46.58 3jqj s GLY 81 CO 0.66 1.69 0.17 0.14 0.00 0.00 0.00 173.10 175.76 3jqj s VAL 82 N 0.53 -0.23 -0.04 1.40 1.01 -1.26 -0.51 120.40 121.31 3jqj s VAL 82 Ca -0.02 0.30 0.04 0.00 0.00 0.00 0.00 61.98 62.30 3jqj s VAL 82 Cb -0.05 -0.30 -0.00 0.00 0.00 0.00 0.00 36.38 36.03 3jqj s VAL 82 CO -0.02 0.13 -0.15 -1.61 0.00 0.00 0.00 175.10 173.45 3jqj s GLU 83 N 2.03 1.56 -0.01 2.72 0.41 -0.57 -5.01 118.70 119.84 3jqj s GLU 83 Ca -0.00 -0.52 0.00 0.00 -0.41 0.00 0.00 54.97 54.05 3jqj s GLU 83 Cb -0.12 -1.37 0.01 0.00 -1.78 0.00 0.00 34.13 30.87 3jqj s GLU 83 CO -0.06 0.20 -0.01 0.08 -0.49 0.00 0.00 175.26 174.98 3jqj s VAL 84 N 0.12 0.13 -0.05 2.63 1.01 -1.26 -1.21 120.40 121.76 3jqj s VAL 84 Ca -0.04 -0.00 0.02 0.00 0.00 0.00 0.00 61.98 61.95 3jqj s VAL 84 Cb -0.11 -0.16 0.01 0.00 0.00 0.00 0.00 36.38 36.12 3jqj s VAL 84 CO 0.02 0.07 -0.09 -0.60 0.00 0.00 0.00 175.10 174.50 3jqj s ARG 85 N 0.35 1.27 -0.21 2.72 3.52 0.07 -5.00 118.95 121.67 3jqj s ARG 85 Ca -0.03 -0.29 0.01 0.00 -0.13 0.00 0.00 55.73 55.29 3jqj s ARG 85 Cb -0.05 -1.12 0.05 0.00 -1.56 0.00 0.00 34.95 32.26 3jqj s ARG 85 CO -0.01 0.01 -0.11 0.08 -0.81 0.00 0.00 175.30 174.46 3jqj s VAL 86 N 0.66 1.77 0.07 7.11 1.01 -1.26 -1.27 120.40 128.48 3jqj s VAL 86 Ca -0.12 -1.15 0.05 0.00 0.00 0.00 0.00 61.98 60.76 3jqj s VAL 86 Cb -0.14 -1.85 -0.03 0.00 0.00 0.00 0.00 36.38 34.36 3jqj s VAL 86 CO 0.02 0.13 -0.14 -1.83 0.00 0.00 0.00 175.10 173.28 3jqj s GLU 87 N 1.33 0.82 -0.15 2.72 -1.05 -0.41 -4.93 118.70 117.02 3jqj s GLU 87 Ca -0.03 -0.92 -0.20 0.00 -0.15 0.00 0.00 54.97 53.68 3jqj s GLU 87 Cb -0.17 -0.82 -0.03 0.00 -0.44 0.00 0.00 34.13 32.67 3jqj s GLU 87 CO -0.08 0.18 0.56 -1.17 0.95 0.00 0.00 175.26 175.71 3jqj s LEU 88 N -1.65 4.21 -0.85 1.83 0.20 -1.26 -0.58 118.68 120.59 3jqj s LEU 88 Ca -0.02 0.83 -0.09 0.00 0.69 0.00 0.00 54.13 55.55 3jqj s LEU 88 Cb -0.10 -2.80 0.22 0.00 -0.43 0.00 0.00 46.19 43.08 3jqj s LEU 88 CO 0.02 -0.14 0.76 -0.76 -0.29 0.00 0.00 176.35 175.94 3jqj s LEU 89 N 1.26 6.15 0.15 -0.68 1.43 0.42 -4.96 118.68 122.45 3jqj s LEU 89 Ca 0.28 -3.06 -0.24 0.00 -1.03 0.00 0.00 54.13 50.07 3jqj s LEU 89 Cb -0.16 -2.08 0.01 0.00 0.03 0.00 0.00 46.19 43.99 3jqj s LEU 89 CO 0.11 -0.41 1.61 0.50 0.23 0.00 0.00 176.35 178.39 3jqj h LYS 90 N 7.12 -0.31 -1.00 1.70 3.64 -1.95 -1.64 116.57 124.14 3jqj h LYS 90 Ca 0.10 0.02 0.10 0.00 -1.27 0.00 0.00 60.65 59.60 3jqj h LYS 90 Cb 0.95 0.07 -0.08 0.00 -0.41 0.00 0.00 32.23 32.77 3jqj h LYS 90 CO 0.81 -0.21 0.63 0.00 -2.27 0.00 0.00 179.45 178.41 3jqj h ALA 91 N 0.58 1.46 -0.00 5.00 0.00 -1.95 -0.98 119.26 123.37 3jqj h ALA 91 Ca 0.13 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.05 3jqj h ALA 91 Cb 0.53 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.09 3jqj h ALA 91 CO -0.43 0.29 -0.05 0.39 0.00 0.00 0.00 179.25 179.46 3jqj n GLU 92 N -4.59 0.80 -3.72 0.00 1.02 -0.91 -4.94 120.64 108.30 3jqj n GLU 92 Ca 0.18 -0.18 -0.23 0.00 -0.02 0.00 0.00 57.16 56.90 3jqj n GLU 92 Cb 0.29 -1.50 0.04 0.00 -0.02 0.00 0.00 31.44 30.25 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 -0.94 -5.24 -3.52 3.49 5.02 -0.37 -4.90 118.16 111.70 3jqj n LYS 93 Ca 0.17 0.64 -0.14 0.00 -2.02 0.00 0.00 58.31 56.96 3jqj n LYS 93 Cb 0.23 -5.30 -0.04 0.00 -0.02 0.00 0.00 35.03 29.90 3jqj n LYS 93 CO 0.00 0.00 0.00 -0.98 -0.52 0.00 0.00 177.40 175.90 3jqj s ARG 94 N -6.08 1.13 -0.16 1.97 1.70 -1.12 -1.05 118.95 115.35 3jqj s ARG 94 Ca 0.15 -0.29 -0.08 0.00 -0.47 0.00 0.00 55.73 55.04 3jqj s ARG 94 Cb -0.07 0.52 -0.04 0.00 -0.57 0.00 0.00 34.95 34.78 3jqj s ARG 94 CO 0.81 -0.44 0.13 0.08 -1.08 0.00 0.00 175.30 174.80 3jqj s VAL 95 N -2.85 5.38 -0.12 4.99 1.01 -0.04 -0.44 120.40 128.32 3jqj s VAL 95 Ca -0.03 0.17 -0.01 0.00 0.00 0.00 0.00 61.98 62.11 3jqj s VAL 95 Cb -0.00 -3.40 -0.02 0.00 0.00 0.00 0.00 36.38 32.96 3jqj s VAL 95 CO -0.05 0.53 -0.09 -0.60 0.00 0.00 0.00 175.10 174.88 3jqj s ARG 96 N -0.29 3.31 -0.07 2.72 3.52 0.26 -1.34 118.95 127.05 3jqj s ARG 96 Ca 0.11 -0.61 0.04 0.00 -0.13 0.00 0.00 55.73 55.14 3jqj s ARG 96 Cb -0.12 -2.69 -0.01 0.00 -1.56 0.00 0.00 34.95 30.57 3jqj s ARG 96 CO 0.01 0.33 -0.21 0.42 -0.81 0.00 0.00 175.30 175.04 3jqj s ILE 97 N 0.08 2.43 0.00 4.11 1.01 0.74 -1.29 121.20 128.29 3jqj s ILE 97 Ca -0.03 -0.92 0.03 0.00 0.00 0.00 0.00 60.65 59.72 3jqj s ILE 97 Cb -0.14 -1.93 -0.01 0.00 0.01 0.00 0.00 42.46 40.39 3jqj s ILE 97 CO 0.04 0.56 -0.09 -1.61 0.00 0.00 0.00 174.94 173.85 3jqj s GLU 98 N -0.11 0.66 -0.07 2.79 2.02 -0.40 -0.57 118.70 123.03 3jqj s GLU 98 Ca -0.04 -0.39 -0.06 0.00 0.02 0.00 0.00 54.97 54.50 3jqj s GLU 98 Cb -0.14 -0.62 0.02 0.00 0.10 0.00 0.00 34.13 33.49 3jqj s GLU 98 CO 0.04 0.16 0.18 0.00 0.02 0.00 0.00 175.26 175.67 3jqj s ALA 99 N -0.39 -0.44 -0.09 5.21 0.00 -0.58 -0.75 121.76 124.72 3jqj s ALA 99 Ca 0.01 0.54 0.02 0.00 0.00 0.00 0.00 51.96 52.54 3jqj s ALA 99 Cb -0.04 -0.32 0.01 0.00 0.00 0.00 0.00 23.12 22.77 3jqj s ALA 99 CO -0.00 -0.09 -0.16 0.99 0.00 0.00 0.00 175.76 176.50 3jqj s THR 100 N 0.22 1.46 0.03 0.00 2.01 -0.35 -1.27 115.64 117.74 3jqj s THR 100 Ca -0.01 -0.65 0.09 0.00 0.31 0.00 0.00 61.69 61.43 3jqj s THR 100 Cb -0.02 -1.32 -0.03 0.00 0.01 0.00 0.00 72.50 71.14 3jqj s THR 100 CO -0.01 0.43 -0.26 -0.69 -0.69 0.00 0.00 174.62 173.40 3jqj s VAL 101 N 0.72 2.11 0.10 3.82 1.01 -0.21 -1.51 120.40 126.44 3jqj s VAL 101 Ca -0.12 -1.33 0.03 0.00 0.00 0.00 0.00 61.98 60.55 3jqj s VAL 101 Cb -0.16 -1.79 -0.04 0.00 0.00 0.00 0.00 36.38 34.39 3jqj s VAL 101 CO 0.03 0.40 -0.09 -0.54 0.00 0.00 0.00 175.10 174.90 3jqj s LYS 102 N -1.12 0.85 0.10 2.72 1.02 0.33 -1.81 119.74 121.83 3jqj s LYS 102 Ca 0.11 -1.22 -0.26 0.00 0.02 0.00 0.00 55.97 54.62 3jqj s LYS 102 Cb -0.10 -0.43 0.08 0.00 -0.52 0.00 0.00 37.83 36.86 3jqj s LYS 102 CO 0.01 0.05 1.09 -0.08 -0.92 0.00 0.00 175.35 175.50 3jqj s THR 103 N -2.83 0.00 -0.30 2.17 -1.32 -0.75 -1.11 115.64 111.50 3jqj s THR 103 Ca 0.08 -0.50 0.02 0.00 -1.21 0.00 0.00 61.69 60.08 3jqj s THR 103 Cb -0.00 -2.23 0.08 0.00 -1.51 0.00 0.00 72.50 68.84 3jqj s THR 103 CO -0.01 0.00 0.01 -0.75 -2.21 0.00 0.00 174.62 171.66 3jqj s LYS 104 N -2.74 1.47 0.21 7.08 2.20 -1.26 -0.05 119.74 126.65 3jqj s LYS 104 Ca 0.16 -1.42 -0.06 0.00 -0.36 0.00 0.00 55.97 54.29 3jqj s LYS 104 Cb 0.00 -2.77 0.03 0.00 -1.51 0.00 0.00 37.83 33.58 3jqj s LYS 104 CO 0.01 -0.81 0.40 0.00 -0.36 0.00 0.00 175.35 174.59 3jqj n ALA 105 N 4.50 -0.79 1.07 3.13 0.00 -0.46 -4.78 120.51 123.17 3jqj n ALA 105 Ca -0.04 -0.74 0.13 0.00 0.00 0.00 0.00 53.44 52.79 3jqj n ALA 105 Cb 0.43 0.59 0.35 0.00 0.00 0.00 0.00 19.45 20.81 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 -0.30 0.19 -4.01 0.00 4.71 -1.26 -1.45 120.64 118.51 3jqj n GLU 106 Ca -0.04 -0.10 -0.10 0.00 -0.01 0.00 0.00 57.16 56.92 3jqj n GLU 106 Cb 0.32 -1.50 -0.11 0.00 -1.01 0.00 0.00 31.44 29.15 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 -2.88 0.24 1.12 2.62 -4.23 -1.26 -4.92 115.64 106.34 3jqj s THR 107 Ca 0.15 -1.04 -0.13 0.00 -1.18 0.00 0.00 61.69 59.48 3jqj s THR 107 Cb 0.18 -0.47 0.26 0.00 1.34 0.00 0.00 72.50 73.81 3jqj s THR 107 CO 0.63 -0.52 1.05 -0.83 -0.54 0.00 0.00 174.62 174.41 3jqj s GLY 108 N -1.64 1.54 -0.21 3.99 0.00 -1.26 -4.99 107.32 104.75 3jqj s GLY 108 Ca -0.12 -0.29 0.12 0.00 0.00 0.00 0.00 44.72 44.43 3jqj s GLY 108 CO -0.01 0.41 1.28 3.33 0.00 0.00 0.00 173.10 178.10 3jqj n VAL 109 N -4.69 2.23 -0.34 1.40 0.24 -1.26 -4.74 118.33 111.17 3jqj n VAL 109 Ca 0.04 -2.85 -0.00 0.00 -2.04 0.00 0.00 64.34 59.48 3jqj n VAL 109 Cb 0.56 -0.26 0.16 0.00 -1.47 0.00 0.00 33.84 32.83 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 0.85 1.21 -0.56 7.34 3.07 -1.92 -2.28 114.58 122.28 3jqj h GLU 110 Ca 0.05 -0.07 -0.05 0.00 -0.50 0.00 0.00 59.36 58.79 3jqj h GLU 110 Cb 1.18 -0.27 -0.03 0.00 -0.84 0.00 0.00 28.75 28.79 3jqj h GLU 110 CO 0.10 0.80 0.15 0.52 -1.40 0.00 0.00 179.01 179.19 3jqj h MET 111 N 1.25 0.85 -0.62 2.33 2.86 -1.99 0.12 114.93 119.72 3jqj h MET 111 Ca 0.36 -0.17 -0.06 0.00 -2.06 0.00 0.00 59.70 57.77 3jqj h MET 111 Cb -0.08 -0.13 -0.02 0.00 0.06 0.00 0.00 31.60 31.42 3jqj h MET 111 CO -0.09 0.75 0.14 0.93 1.06 0.00 0.00 176.91 179.70 3jqj h GLU 112 N 0.82 0.99 -0.13 1.72 3.07 -1.75 0.15 114.58 119.45 3jqj h GLU 112 Ca 0.18 -0.24 -0.03 0.00 -0.50 0.00 0.00 59.36 58.77 3jqj h GLU 112 Cb 0.27 -0.13 -0.00 0.00 -0.84 0.00 0.00 28.75 28.05 3jqj h GLU 112 CO -0.00 0.91 -0.02 0.00 -1.40 0.00 0.00 179.01 178.49 3jqj h ALA 113 N 1.04 0.18 -0.46 3.43 0.00 -1.12 -0.61 119.26 121.72 3jqj h ALA 113 Ca 0.19 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 3jqj h ALA 113 Cb 0.37 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 3jqj h ALA 113 CO 0.00 -0.09 0.25 0.52 0.00 0.00 0.00 179.25 179.94 3jqj h MET 114 N -0.04 0.65 -0.64 0.00 2.86 -0.84 -2.25 114.93 114.67 3jqj h MET 114 Ca 0.04 -0.08 -0.06 0.00 -2.06 0.00 0.00 59.70 57.53 3jqj h MET 114 Cb 0.42 -0.13 -0.03 0.00 0.06 0.00 0.00 31.60 31.93 3jqj h MET 114 CO 0.01 0.51 0.15 1.15 1.06 0.00 0.00 176.91 179.79 3jqj h THR 115 N 0.61 1.26 -0.54 2.22 2.02 -0.69 -1.01 112.91 116.77 3jqj h THR 115 Ca 0.16 -0.95 0.02 0.00 0.77 0.00 0.00 66.41 66.42 3jqj h THR 115 Cb 0.06 0.65 -0.03 0.00 -1.74 0.00 0.00 68.15 67.08 3jqj h THR 115 CO -0.03 0.36 0.34 0.00 0.37 0.00 0.00 175.52 176.56 3jqj h ALA 116 N 1.05 0.70 -0.49 6.16 0.00 -0.88 -1.04 119.26 124.76 3jqj h ALA 116 Ca 0.20 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.99 3jqj h ALA 116 Cb 0.37 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 3jqj h ALA 116 CO 0.00 0.07 -0.07 0.00 0.00 0.00 0.00 179.25 179.25 3jqj h ALA 118 N 0.91 0.69 -0.07 0.00 0.00 -0.89 -0.64 119.26 119.25 3jqj h ALA 118 Ca 0.13 -0.17 -0.16 0.00 0.00 0.00 0.00 54.91 54.71 3jqj h ALA 118 Cb 0.61 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 3jqj h ALA 118 CO 0.04 0.32 -0.65 0.28 0.00 0.00 0.00 179.25 179.24 3jqj h VAL 119 N 0.72 1.39 -0.68 0.00 2.07 -1.17 -0.21 116.25 118.37 3jqj h VAL 119 Ca 0.17 -2.07 -0.07 0.00 0.82 0.00 0.00 66.70 65.55 3jqj h VAL 119 Cb 0.23 2.06 -0.03 0.00 -1.52 0.00 0.00 31.29 32.03 3jqj h VAL 119 CO -0.01 0.61 0.14 0.00 0.02 0.00 0.00 177.57 178.34 3jqj h ALA 120 N 1.11 0.90 -0.48 1.67 0.00 -1.13 0.23 119.26 121.56 3jqj h ALA 120 Ca -0.01 -0.26 -0.04 0.00 0.00 0.00 0.00 54.91 54.59 3jqj h ALA 120 Cb 1.19 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.70 3jqj h ALA 120 CO 0.10 0.65 0.13 0.00 0.00 0.00 0.00 179.25 180.13 3jqj h ALA 121 N 1.07 0.64 -0.41 0.00 0.00 -0.79 -0.61 119.26 119.15 3jqj h ALA 121 Ca 0.21 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.89 3jqj h ALA 121 Cb 0.40 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 3jqj h ALA 121 CO 0.01 0.31 0.10 -0.07 0.00 0.00 0.00 179.25 179.60 3jqj h LEU 122 N 0.65 0.55 -0.45 0.00 3.38 -0.73 -1.35 115.31 117.36 3jqj h LEU 122 Ca 0.15 -0.08 -0.17 0.00 0.09 0.00 0.00 57.88 57.87 3jqj h LEU 122 Cb 0.31 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 40.91 3jqj h LEU 122 CO -0.00 0.55 -0.57 0.74 0.09 0.00 0.00 178.44 179.26 3jqj h THR 123 N 0.59 1.31 -0.77 0.22 2.02 -0.44 -0.31 112.91 115.53 3jqj h THR 123 Ca 0.14 -1.81 -0.01 0.00 0.77 0.00 0.00 66.41 65.50 3jqj h THR 123 Cb 0.22 1.77 -0.04 0.00 -1.74 0.00 0.00 68.15 68.36 3jqj h THR 123 CO -0.00 0.57 0.46 0.58 0.37 0.00 0.00 175.52 177.50 3jqj h VAL 124 N 0.48 1.22 -0.17 3.16 2.07 -0.60 -0.03 116.25 122.37 3jqj h VAL 124 Ca 0.01 -0.49 0.00 0.00 0.82 0.00 0.00 66.70 67.04 3jqj h VAL 124 Cb 1.13 0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 31.03 3jqj h VAL 124 CO 0.11 0.23 0.10 0.22 0.02 0.00 0.00 177.57 178.25 3jqj h TYR 125 N 1.06 0.19 -0.74 1.57 3.20 -0.92 -2.23 116.97 119.10 3jqj h TYR 125 Ca 0.28 0.01 0.01 0.00 3.14 0.00 0.00 58.73 62.17 3jqj h TYR 125 Cb -0.03 -0.06 -0.04 0.00 1.54 0.00 0.00 36.73 38.14 3jqj h TYR 125 CO -0.01 0.12 0.49 0.22 -1.64 0.00 0.00 178.16 177.34 3jqj h ASP 126 N 0.21 0.84 0.86 -2.11 3.58 -0.51 0.29 116.42 119.58 3jqj h ASP 126 Ca 0.06 -0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.49 3jqj h ASP 126 Cb -0.01 -0.21 0.00 0.00 1.72 0.00 0.00 39.33 40.83 3jqj h ASP 126 CO -0.03 0.60 0.00 0.23 -2.88 0.00 0.00 179.24 177.17 3jqj n MET 127 N -4.43 0.04 0.00 0.28 2.81 -0.07 -3.94 117.12 111.81 3jqj n MET 127 Ca 0.08 0.14 0.00 0.00 -1.81 0.00 0.00 57.70 56.11 3jqj n MET 127 Cb 0.05 -1.56 0.00 0.00 -0.71 0.00 0.00 33.22 31.00 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 -1.63 0.09 0.31 4.03 4.77 -0.86 -4.22 117.00 119.49 3jqj n LEU 128 Ca 0.05 -0.29 0.19 0.00 -0.03 0.00 0.00 56.01 55.94 3jqj n LEU 128 Cb 0.28 0.00 1.04 0.00 -2.33 0.00 0.00 43.42 42.41 3jqj n LEU 128 CO 0.22 0.02 1.16 0.07 -1.33 0.00 0.00 177.39 177.54 3jqj h LYS 129 N 0.00 0.00 0.00 3.23 2.10 -0.56 0.00 116.57 121.34 3jqj h LYS 129 Ca 0.00 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.61 3jqj h LYS 129 Cb 0.05 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.37 3jqj h LYS 129 CO 0.00 0.00 -0.19 0.00 -2.00 0.00 0.00 179.45 177.26 3jqj h ALA 130 N 1.81 1.24 0.10 0.07 0.00 -1.84 -2.84 119.26 117.79 3jqj h ALA 130 Ca 0.01 -0.17 -0.33 0.00 0.00 0.00 0.00 54.91 54.42 3jqj h ALA 130 Cb 0.23 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 3jqj h ALA 130 CO -0.00 0.24 -1.79 0.00 0.00 0.00 0.00 179.25 177.70 3jqj h ALA 131 N 1.81 0.46 -2.12 0.00 0.00 -1.37 -3.46 119.26 114.57 3jqj h ALA 131 Ca -0.00 -1.32 -0.05 0.00 0.00 0.00 0.00 54.91 53.53 3jqj h ALA 131 Cb 0.49 0.53 -0.26 0.00 0.00 0.00 0.00 17.79 18.55 3jqj h ALA 131 CO 0.02 1.32 -0.33 -1.12 0.00 0.00 0.00 179.25 179.14 3jqj s SER 132 N -6.81 -0.45 0.39 0.00 0.01 -1.08 -4.77 113.70 100.99 3jqj s SER 132 Ca -0.14 0.94 0.26 0.00 1.31 0.00 0.00 55.95 58.31 3jqj s SER 132 Cb 0.07 1.58 0.68 0.00 0.21 0.00 0.00 66.02 68.56 3jqj s SER 132 CO 0.81 -0.25 1.72 0.11 0.41 0.00 0.00 173.24 176.05 3jqj h LYS 133 N 8.12 0.00 0.00 12.44 1.79 -1.86 -3.29 116.57 133.77 3jqj h LYS 133 Ca -0.18 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.29 3jqj h LYS 133 Cb 1.12 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.77 3jqj h LYS 133 CO 0.16 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.94 3jqj n GLY 134 N 0.88 -1.10 3.62 3.86 0.00 -1.26 -4.91 105.19 106.27 3jqj n GLY 134 Ca 0.04 -0.15 -0.45 0.00 0.00 0.00 0.00 46.02 45.45 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 -1.17 2.27 -4.43 0.99 4.77 -1.24 -4.97 117.00 113.22 3jqj n LEU 135 Ca 0.17 1.17 -0.33 0.00 -0.03 0.00 0.00 56.01 56.99 3jqj n LEU 135 Cb 0.18 -1.33 -0.14 0.00 -2.33 0.00 0.00 43.42 39.80 3jqj n LEU 135 CO 0.20 -1.05 -0.43 -0.69 -1.33 0.00 0.00 177.39 174.08 3jqj s VAL 136 N -0.65 3.19 -0.18 4.08 1.01 -1.22 -4.99 120.40 121.64 3jqj s VAL 136 Ca 0.64 -0.63 -0.18 0.00 0.00 0.00 0.00 61.98 61.80 3jqj s VAL 136 Cb -0.71 -2.32 -0.03 0.00 0.00 0.00 0.00 36.38 33.32 3jqj s VAL 136 CO 0.56 0.54 0.51 -0.63 0.00 0.00 0.00 175.10 176.09 3jqj s ILE 137 N -0.03 5.12 0.10 2.22 1.01 -1.26 -0.93 121.20 127.44 3jqj s ILE 137 Ca -0.03 0.95 0.03 0.00 0.00 0.00 0.00 60.65 61.60 3jqj s ILE 137 Cb -0.14 -3.83 -0.04 0.00 0.01 0.00 0.00 42.46 38.46 3jqj s ILE 137 CO 0.04 0.21 -0.09 -0.94 0.00 0.00 0.00 174.94 174.16 3jqj s SER 138 N 1.05 1.32 -1.26 3.58 1.04 0.13 -4.93 113.70 114.63 3jqj s SER 138 Ca 0.24 -0.89 -0.07 0.00 0.48 0.00 0.00 55.95 55.72 3jqj s SER 138 Cb -0.15 0.04 -0.01 0.00 0.10 0.00 0.00 66.02 66.00 3jqj s SER 138 CO 0.10 -0.34 0.68 0.00 0.98 0.00 0.00 173.24 174.66 3jqj n GLN 139 N 0.31 -3.26 -2.60 4.02 1.13 -1.26 -0.85 117.38 114.86 3jqj n GLN 139 Ca -0.14 0.54 -0.43 0.00 -1.94 0.00 0.00 57.00 55.03 3jqj n GLN 139 Cb 0.59 -4.78 -0.02 0.00 0.11 0.00 0.00 30.24 26.14 3jqj n GLN 139 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 3jqj s VAL 140 N -3.65 4.51 0.07 5.09 1.01 -1.26 -4.15 120.40 122.02 3jqj s VAL 140 Ca 0.18 1.78 -0.16 0.00 0.00 0.00 0.00 61.98 63.78 3jqj s VAL 140 Cb -0.06 -4.30 0.03 0.00 0.00 0.00 0.00 36.38 32.05 3jqj s VAL 140 CO 0.84 -0.33 0.37 0.00 0.00 0.00 0.00 175.10 175.98 3jqj s ARG 141 N 3.51 0.93 0.22 2.72 1.70 -0.43 -5.00 118.95 122.60 3jqj s ARG 141 Ca 0.47 -0.53 -0.28 0.00 -0.47 0.00 0.00 55.73 54.91 3jqj s ARG 141 Cb -0.15 0.41 -0.09 0.00 -0.57 0.00 0.00 34.95 34.56 3jqj s ARG 141 CO 0.12 -0.33 0.88 -1.17 -1.08 0.00 0.00 175.30 173.73 3jqj s LEU 142 N -2.31 4.62 -0.11 -1.89 2.96 -1.26 -1.26 118.68 119.43 3jqj s LEU 142 Ca -0.02 1.84 0.07 0.00 -0.22 0.00 0.00 54.13 55.80 3jqj s LEU 142 Cb 0.00 -3.51 -0.12 0.00 0.50 0.00 0.00 46.19 43.06 3jqj s LEU 142 CO -0.06 0.17 -0.00 0.18 -1.32 0.00 0.00 176.35 175.32 3jqj n LEU 143 N 1.49 0.76 -3.53 -0.68 4.77 0.16 -4.65 117.00 115.32 3jqj n LEU 143 Ca -0.03 -0.02 -0.14 0.00 -0.03 0.00 0.00 56.01 55.79 3jqj n LEU 143 Cb 0.48 0.07 -0.05 0.00 -2.33 0.00 0.00 43.42 41.59 3jqj n LEU 143 CO 0.48 0.37 0.56 -2.28 -1.33 0.00 0.00 177.39 175.20 3jqj s HIS 144 N -2.25 -0.53 -0.14 -1.77 5.04 -0.83 -0.51 115.29 114.30 3jqj s HIS 144 Ca -0.08 0.82 -0.26 0.00 -1.54 0.00 0.00 55.06 54.00 3jqj s HIS 144 Cb 0.03 0.45 0.06 0.00 0.04 0.00 0.00 32.58 33.16 3jqj s HIS 144 CO 0.39 -0.54 0.64 -1.59 -2.34 0.00 0.00 174.74 171.29 3jqj s LYS 145 N -1.56 0.89 0.06 2.88 0.00 -0.61 -0.01 119.74 121.39 3jqj s LYS 145 Ca -0.06 0.52 -0.09 0.00 0.00 0.00 0.00 55.97 56.34 3jqj s LYS 145 Cb -0.00 0.42 0.00 0.00 0.00 0.00 0.00 37.83 38.25 3jqj s LYS 145 CO 0.04 -0.21 0.20 0.00 0.00 0.00 0.00 175.35 175.38 3jqj s ALA 146 N -0.49 -0.32 0.00 0.59 0.00 -0.24 -1.02 121.76 120.29 3jqj s ALA 146 Ca -0.06 -0.42 0.00 0.00 0.00 0.00 0.00 51.96 51.48 3jqj s ALA 146 Cb -0.03 0.37 0.00 0.00 0.00 0.00 0.00 23.12 23.47 3jqj s ALA 146 CO 0.05 -0.43 0.00 0.41 0.00 0.00 0.00 175.76 175.79 3jqj n GLY 147 N 0.35 1.54 0.00 0.00 0.00 -1.26 -2.15 105.19 103.67 3jqj n GLY 147 Ca -0.17 -1.72 0.00 0.00 0.00 0.00 0.00 46.02 44.12 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 1.51 -0.04 0.31 -0.02 0.00 -1.26 -4.39 105.19 101.31 3jqj n GLY 148 Ca 0.00 -1.76 -0.09 0.00 0.00 0.00 0.00 46.02 44.17 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 -0.22 -0.13 1.61 3.64 -2.00 -1.96 116.57 117.52 3jqj h LYS 149 Ca 0.00 0.01 0.04 0.00 -1.27 0.00 0.00 60.65 59.43 3jqj h LYS 149 Cb 0.00 0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.86 3jqj h LYS 149 CO 0.00 -0.14 0.29 0.66 -2.27 0.00 0.00 179.45 177.99 3jqj h SER 150 N -0.23 0.00 0.00 4.20 4.64 -2.04 -3.47 113.55 116.66 3jqj h SER 150 Ca 0.06 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.38 3jqj h SER 150 Cb 0.39 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.48 3jqj h SER 150 CO -0.45 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.12 3jqj n GLY 151 N -1.30 -0.09 3.78 -0.77 0.00 -0.74 -4.91 105.19 101.17 3jqj n GLY 151 Ca 0.01 -1.38 -0.39 0.00 0.00 0.00 0.00 46.02 44.26 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 4.42 -0.00 1.61 2.12 -1.26 -4.01 118.70 121.58 3jqj s GLU 152 Ca 0.00 0.98 0.02 0.00 0.36 0.00 0.00 54.97 56.33 3jqj s GLU 152 Cb 0.00 -3.27 -0.00 0.00 0.26 0.00 0.00 34.13 31.12 3jqj s GLU 152 CO 0.00 0.56 -0.05 -0.46 -0.54 0.00 0.00 175.26 174.77 3jqj s TRP 153 N -0.98 0.47 -0.11 5.30 -0.00 -0.19 -5.02 118.94 118.42 3jqj s TRP 153 Ca 0.33 -0.10 -0.09 0.00 -0.00 0.00 0.00 56.10 56.24 3jqj s TRP 153 Cb -0.21 -0.30 0.03 0.00 -0.00 0.00 0.00 33.47 32.99 3jqj s TRP 153 CO 0.23 -0.01 0.28 0.50 -0.00 0.00 0.00 176.95 177.95 3jqj s ARG 154 N -0.17 0.32 -0.24 5.86 3.52 -1.26 -1.57 118.95 125.42 3jqj s ARG 154 Ca 0.02 0.40 -0.29 0.00 -0.13 0.00 0.00 55.73 55.73 3jqj s ARG 154 Cb -0.02 0.13 -0.01 0.00 -1.56 0.00 0.00 34.95 33.49 3jqj s ARG 154 CO -0.00 -0.05 1.32 0.50 -0.81 0.00 0.00 175.30 176.26 3jqj s ARG 155 N 0.25 4.03 0.00 5.12 3.52 0.34 -4.98 118.95 127.22 3jqj s ARG 155 Ca -0.01 1.46 0.22 0.00 -0.13 0.00 0.00 55.73 57.27 3jqj s ARG 155 Cb -0.03 -3.85 0.17 0.00 -1.56 0.00 0.00 34.95 29.68 3jqj s ARG 155 CO -0.01 -0.98 1.19 0.39 -0.81 0.00 0.00 175.30 175.09