#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 4.29 -0.22 -0.14 0.02 -1.26 -5.01 135.00 132.69 3jqj s PRO 11 Ca 0.00 2.27 -0.18 0.00 0.02 0.00 0.00 61.00 63.11 3jqj s PRO 11 Cb 0.00 -3.11 0.06 0.00 0.02 0.00 0.00 34.50 31.47 3jqj s PRO 11 CO 0.00 -0.36 0.57 -0.98 -0.33 0.00 0.00 177.00 175.90 3jqj s ARG 12 N -0.62 0.64 0.43 5.54 3.03 -1.26 -5.14 118.95 121.57 3jqj s ARG 12 Ca 0.57 0.88 -0.22 0.00 2.03 0.00 0.00 55.73 58.99 3jqj s ARG 12 Cb -0.41 0.24 -0.09 0.00 -1.03 0.00 0.00 34.95 33.66 3jqj s ARG 12 CO 0.45 -0.11 1.04 1.41 -1.13 0.00 0.00 175.30 176.96 3jqj s MET 13 N 0.72 4.04 0.11 3.89 -2.45 -1.26 -4.98 119.30 119.37 3jqj s MET 13 Ca -0.03 1.43 -0.30 0.00 -1.25 0.00 0.00 55.69 55.54 3jqj s MET 13 Cb -0.05 -2.36 -0.06 0.00 1.25 0.00 0.00 34.83 33.61 3jqj s MET 13 CO -0.05 -0.23 1.17 0.08 1.05 0.00 0.00 175.02 177.03 3jqj s VAL 14 N -1.80 3.94 -0.40 10.11 1.01 -1.26 -4.96 120.40 127.04 3jqj s VAL 14 Ca 0.61 1.49 -0.28 0.00 0.00 0.00 0.00 61.98 63.81 3jqj s VAL 14 Cb -0.19 -3.96 0.02 0.00 0.00 0.00 0.00 36.38 32.26 3jqj s VAL 14 CO 0.24 0.17 1.05 -0.62 0.00 0.00 0.00 175.10 175.94 3jqj s ASP 15 N 0.62 6.73 -0.15 3.32 3.68 -1.26 -4.87 116.67 124.74 3jqj s ASP 15 Ca 0.55 0.65 0.18 0.00 2.13 0.00 0.00 52.55 56.07 3jqj s ASP 15 Cb -0.30 -2.52 0.40 0.00 -1.45 0.00 0.00 42.92 39.05 3jqj s ASP 15 CO 0.32 -1.03 1.27 1.33 0.13 0.00 0.00 175.17 177.19 3jqj n VAL 16 N 6.30 2.07 -0.36 1.11 0.24 -1.26 -4.81 118.33 121.63 3jqj n VAL 16 Ca 0.10 -2.13 0.10 0.00 -2.04 0.00 0.00 64.34 60.37 3jqj n VAL 16 Cb 0.48 -0.25 0.28 0.00 -1.47 0.00 0.00 33.84 32.88 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 0.78 0.81 -0.11 3.34 2.02 -1.98 -2.10 112.91 115.67 3jqj h THR 17 Ca 0.00 -0.30 0.00 0.00 0.77 0.00 0.00 66.41 66.88 3jqj h THR 17 Cb 1.20 -0.14 0.00 0.00 -1.74 0.00 0.00 68.15 67.47 3jqj h THR 17 CO 0.10 0.16 0.00 -0.62 0.37 0.00 0.00 175.52 175.53 3jqj n GLU 18 N -4.70 1.85 -2.90 6.66 1.02 -1.26 -4.91 120.64 116.41 3jqj n GLU 18 Ca 0.21 -1.26 -0.33 0.00 -0.02 0.00 0.00 57.16 55.76 3jqj n GLU 18 Cb 0.46 -1.45 -0.07 0.00 -0.02 0.00 0.00 31.44 30.36 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 -1.87 4.15 0.51 3.49 1.02 -0.79 -5.04 119.74 121.20 3jqj s LYS 19 Ca 0.35 0.98 -0.17 0.00 0.02 0.00 0.00 55.97 57.14 3jqj s LYS 19 Cb 0.20 -2.25 -0.08 0.00 -0.52 0.00 0.00 37.83 35.18 3jqj s LYS 19 CO 0.30 0.02 1.00 -1.25 -0.92 0.00 0.00 175.35 174.49 3jqj s PRO 20 N -3.16 3.88 -0.18 -1.68 0.04 -1.26 -4.82 135.00 127.82 3jqj s PRO 20 Ca 0.60 1.05 -0.26 0.00 0.04 0.00 0.00 61.00 62.43 3jqj s PRO 20 Cb -0.09 -2.12 -0.01 0.00 0.04 0.00 0.00 34.50 32.31 3jqj s PRO 20 CO 0.15 -0.33 0.88 -1.21 0.04 0.00 0.00 177.00 176.53 3jqj s GLU 21 N -3.86 4.28 0.17 4.56 2.02 -1.26 -4.15 118.70 120.46 3jqj s GLU 21 Ca 0.61 1.09 0.03 0.00 0.02 0.00 0.00 54.97 56.72 3jqj s GLU 21 Cb -0.11 -3.59 -0.05 0.00 0.10 0.00 0.00 34.13 30.48 3jqj s GLU 21 CO 0.28 -0.40 -0.06 0.95 0.02 0.00 0.00 175.26 176.06 3jqj s THR 22 N 2.40 0.99 0.05 3.63 -4.23 -0.57 -4.77 115.64 113.14 3jqj s THR 22 Ca 0.39 -2.03 -0.31 0.00 -1.18 0.00 0.00 61.69 58.57 3jqj s THR 22 Cb -0.16 -2.00 -0.06 0.00 1.34 0.00 0.00 72.50 71.62 3jqj s THR 22 CO 0.11 -0.61 1.32 -0.36 -0.54 0.00 0.00 174.62 174.54 3jqj s PHE 23 N -3.44 3.17 0.09 3.99 2.99 -1.26 -1.71 117.98 121.80 3jqj s PHE 23 Ca 0.20 1.03 0.05 0.00 0.00 0.00 0.00 56.93 58.22 3jqj s PHE 23 Cb 0.04 -3.58 -0.03 0.00 0.00 0.00 0.00 43.02 39.45 3jqj s PHE 23 CO 0.02 -1.99 -0.14 1.03 -0.00 0.00 0.00 175.22 174.14 3jqj s ARG 24 N 1.60 0.90 -0.01 0.44 0.52 0.05 -4.35 118.95 118.09 3jqj s ARG 24 Ca 0.62 -1.06 -0.14 0.00 -0.52 0.00 0.00 55.73 54.63 3jqj s ARG 24 Cb -0.32 -0.86 0.02 0.00 0.52 0.00 0.00 34.95 34.31 3jqj s ARG 24 CO 0.28 0.18 0.29 -0.08 0.02 0.00 0.00 175.30 175.99 3jqj s THR 25 N -1.60 0.06 -0.10 0.02 -1.32 -0.90 -2.00 115.64 109.80 3jqj s THR 25 Ca 0.02 -0.50 -0.14 0.00 -1.21 0.00 0.00 61.69 59.86 3jqj s THR 25 Cb -0.08 -0.59 0.03 0.00 -1.51 0.00 0.00 72.50 70.35 3jqj s THR 25 CO 0.02 -0.28 0.36 0.00 -2.21 0.00 0.00 174.62 172.52 3jqj s ALA 26 N -1.34 -0.89 -0.04 11.08 0.00 -0.62 -1.52 121.76 128.42 3jqj s ALA 26 Ca -0.14 0.84 0.02 0.00 0.00 0.00 0.00 51.96 52.68 3jqj s ALA 26 Cb -0.05 -0.40 0.01 0.00 0.00 0.00 0.00 23.12 22.68 3jqj s ALA 26 CO 0.04 -0.20 -0.07 0.99 0.00 0.00 0.00 175.76 176.52 3jqj s THR 27 N -0.26 0.64 0.31 0.00 2.01 0.28 -1.23 115.64 117.39 3jqj s THR 27 Ca -0.04 -0.23 0.03 0.00 0.31 0.00 0.00 61.69 61.75 3jqj s THR 27 Cb -0.03 -0.61 -0.05 0.00 0.01 0.00 0.00 72.50 71.82 3jqj s THR 27 CO 0.02 0.23 0.11 0.00 -0.69 0.00 0.00 174.62 174.29 3jqj s ALA 28 N 0.55 2.11 0.14 7.40 0.00 -0.63 0.40 121.76 131.73 3jqj s ALA 28 Ca -0.08 -1.78 -0.09 0.00 0.00 0.00 0.00 51.96 50.01 3jqj s ALA 28 Cb -0.11 0.95 -0.00 0.00 0.00 0.00 0.00 23.12 23.95 3jqj s ALA 28 CO 0.01 -0.42 0.26 -1.83 0.00 0.00 0.00 175.76 173.77 3jqj s GLU 29 N -3.90 1.05 0.10 0.00 -1.05 0.09 -1.58 118.70 113.41 3jqj s GLU 29 Ca 0.35 -1.07 -0.15 0.00 -0.15 0.00 0.00 54.97 53.94 3jqj s GLU 29 Cb 0.06 0.37 0.03 0.00 -0.44 0.00 0.00 34.13 34.16 3jqj s GLU 29 CO 0.15 -0.37 0.37 0.00 0.95 0.00 0.00 175.26 176.36 3jqj s ALA 30 N -3.92 -0.85 0.04 -0.84 0.00 -0.04 -0.82 121.76 115.33 3jqj s ALA 30 Ca 0.12 -0.04 0.03 0.00 0.00 0.00 0.00 51.96 52.07 3jqj s ALA 30 Cb 0.04 0.58 -0.02 0.00 0.00 0.00 0.00 23.12 23.71 3jqj s ALA 30 CO -0.05 -0.58 -0.10 -0.06 0.00 0.00 0.00 175.76 174.98 3jqj s PHE 31 N -3.48 0.87 -0.17 0.00 0.40 -1.26 -0.86 117.98 113.48 3jqj s PHE 31 Ca 0.01 -0.42 0.01 0.00 -0.60 0.00 0.00 56.93 55.92 3jqj s PHE 31 Cb 0.02 -0.51 0.03 0.00 0.51 0.00 0.00 43.02 43.06 3jqj s PHE 31 CO -0.10 -0.02 -0.15 0.08 0.70 0.00 0.00 175.22 175.73 3jqj s VAL 32 N -1.14 1.77 0.04 -0.44 1.01 -0.57 -1.08 120.40 120.00 3jqj s VAL 32 Ca -0.05 -0.84 -0.30 0.00 0.00 0.00 0.00 61.98 60.79 3jqj s VAL 32 Cb -0.09 -1.68 -0.04 0.00 0.00 0.00 0.00 36.38 34.57 3jqj s VAL 32 CO 0.01 0.42 1.04 -1.61 0.00 0.00 0.00 175.10 174.96 3jqj s GLU 33 N 1.39 4.55 -0.01 2.72 0.41 0.47 -1.14 118.70 127.08 3jqj s GLU 33 Ca 0.03 1.54 0.00 0.00 -0.41 0.00 0.00 54.97 56.13 3jqj s GLU 33 Cb -0.14 -3.41 -0.04 0.00 -1.78 0.00 0.00 34.13 28.77 3jqj s GLU 33 CO -0.11 -0.06 0.02 -0.51 -0.49 0.00 0.00 175.26 174.12 3jqj s LEU 34 N 0.78 3.63 0.68 1.80 1.43 -0.39 -3.56 118.68 123.06 3jqj s LEU 34 Ca 0.53 0.06 -0.04 0.00 -1.03 0.00 0.00 54.13 53.64 3jqj s LEU 34 Cb -0.24 -2.06 0.07 0.00 0.03 0.00 0.00 46.19 43.99 3jqj s LEU 34 CO 0.29 0.29 0.96 0.42 0.23 0.00 0.00 176.35 178.54 3jqj s THR 35 N -1.09 2.35 0.20 5.49 -4.23 -1.26 -4.84 115.64 112.26 3jqj s THR 35 Ca 0.20 -0.41 -0.10 0.00 -1.18 0.00 0.00 61.69 60.20 3jqj s THR 35 Cb -0.12 -2.94 0.13 0.00 1.34 0.00 0.00 72.50 70.91 3jqj s THR 35 CO 0.10 0.00 1.79 -0.08 -0.54 0.00 0.00 174.62 175.89 3jqj h GLU 36 N -0.45 1.05 -0.60 3.99 4.57 -1.99 -0.63 114.58 120.52 3jqj h GLU 36 Ca -0.43 -0.16 -0.04 0.00 -1.18 0.00 0.00 59.36 57.56 3jqj h GLU 36 Cb 1.30 -0.19 -0.03 0.00 -0.16 0.00 0.00 28.75 29.68 3jqj h GLU 36 CO 0.54 0.83 0.23 0.93 -1.18 0.00 0.00 179.01 180.36 3jqj h GLU 37 N 1.02 0.90 -0.39 1.92 3.07 -1.93 -0.05 114.58 119.11 3jqj h GLU 37 Ca 0.25 -0.17 -0.12 0.00 -0.50 0.00 0.00 59.36 58.82 3jqj h GLU 37 Cb 0.13 -0.14 -0.01 0.00 -0.84 0.00 0.00 28.75 27.88 3jqj h GLU 37 CO -0.03 0.77 -0.24 0.00 -1.40 0.00 0.00 179.01 178.11 3jqj h ALA 38 N 1.08 0.83 -0.47 3.43 0.00 -1.79 -0.94 119.26 121.41 3jqj h ALA 38 Ca 0.20 -0.38 -0.06 0.00 0.00 0.00 0.00 54.91 54.66 3jqj h ALA 38 Cb 0.21 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3jqj h ALA 38 CO -0.02 0.64 0.05 1.25 0.00 0.00 0.00 179.25 181.18 3jqj h LEU 39 N 0.69 0.77 -0.03 0.00 5.85 -0.85 -0.70 115.31 121.04 3jqj h LEU 39 Ca 0.09 -0.28 -0.00 0.00 0.84 0.00 0.00 57.88 58.53 3jqj h LEU 39 Cb 0.77 -0.20 -0.00 0.00 0.37 0.00 0.00 40.66 41.59 3jqj h LEU 39 CO 0.06 0.85 0.01 0.28 -0.34 0.00 0.00 178.44 179.31 3jqj h SER 40 N 0.66 0.03 -0.39 1.25 0.02 -0.81 -1.59 113.55 112.72 3jqj h SER 40 Ca 0.14 -0.08 0.05 0.00 -0.84 0.00 0.00 61.79 61.06 3jqj h SER 40 Cb 0.43 -0.01 -0.04 0.00 0.14 0.00 0.00 62.40 62.91 3jqj h SER 40 CO 0.01 0.10 0.13 0.00 -1.14 0.00 0.00 176.83 175.94 3jqj h ALA 41 N 0.94 0.46 -0.57 3.77 0.00 -1.06 -1.99 119.26 120.81 3jqj h ALA 41 Ca 0.01 0.05 0.06 0.00 0.00 0.00 0.00 54.91 55.02 3jqj h ALA 41 Cb 0.07 0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.84 3jqj h ALA 41 CO -0.00 -0.26 0.29 1.25 0.00 0.00 0.00 179.25 180.53 3jqj h LEU 42 N 0.29 0.41 -1.87 0.00 5.85 -0.90 0.84 115.31 119.93 3jqj h LEU 42 Ca 0.18 0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.91 3jqj h LEU 42 Cb 0.17 -0.04 -0.00 0.00 0.37 0.00 0.00 40.66 41.15 3jqj h LEU 42 CO -0.19 0.27 -0.13 -0.33 -0.34 0.00 0.00 178.44 177.72 3jqj h GLU 43 N 0.55 0.00 -0.01 1.25 5.08 -0.79 -0.27 114.58 120.38 3jqj h GLU 43 Ca 0.26 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.62 3jqj h GLU 43 Cb 0.18 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.43 3jqj h GLU 43 CO -0.19 0.13 0.00 1.63 -1.00 0.00 0.00 179.01 179.59 3jqj n LYS 44 N -3.91 1.31 -0.15 2.33 5.02 -0.22 -4.89 118.16 117.66 3jqj n LYS 44 Ca -0.02 -0.46 0.00 0.00 -2.02 0.00 0.00 58.31 55.81 3jqj n LYS 44 Cb 0.22 -1.48 0.00 0.00 -0.02 0.00 0.00 35.03 33.76 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 1.07 0.90 0.00 0.72 0.00 -0.11 -4.98 105.19 102.79 3jqj n GLY 45 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.23 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 -2.14 0.25 0.79 -0.02 0.00 0.12 -3.61 105.19 100.59 3jqj n GLY 46 Ca 0.00 -2.30 0.09 0.00 0.00 0.00 0.00 46.02 43.80 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 0.07 0.31 0.00 1.61 0.24 -1.26 -4.58 118.33 114.72 3jqj n VAL 47 Ca 0.00 -0.66 0.00 0.00 -2.04 0.00 0.00 64.34 61.64 3jqj n VAL 47 Cb 0.00 1.09 0.00 0.00 -1.47 0.00 0.00 33.84 33.46 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 1.01 1.40 0.24 7.63 0.00 -1.26 -4.97 105.19 109.24 3jqj n GLY 48 Ca 0.13 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.27 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 0.00 0.74 0.00 1.61 5.02 -1.26 -5.06 118.16 119.21 3jqj n LYS 49 Ca 0.00 -0.49 0.00 0.00 -2.02 0.00 0.00 58.31 55.80 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 1.39 1.84 3.60 0.72 0.00 -1.26 -5.00 105.19 106.47 3jqj n GLY 50 Ca 0.10 -2.22 -0.43 0.00 0.00 0.00 0.00 46.02 43.48 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 5.37 0.20 1.61 -1.08 -1.24 -4.48 116.67 117.05 3jqj s ASP 51 Ca 0.00 1.83 -0.11 0.00 -0.52 0.00 0.00 52.55 53.75 3jqj s ASP 51 Cb 0.00 -2.51 0.24 0.00 -1.46 0.00 0.00 42.92 39.19 3jqj s ASP 51 CO 0.00 -2.04 1.71 -0.65 0.52 0.00 0.00 175.17 174.72 3jqj h PRO 52 N 15.44 0.25 -0.34 4.34 0.11 -1.87 -2.58 132.00 147.34 3jqj h PRO 52 Ca -0.40 -0.02 -0.12 0.00 0.11 0.00 0.00 66.00 65.57 3jqj h PRO 52 Cb 1.24 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 32.28 3jqj h PRO 52 CO 0.97 0.17 -0.29 -0.07 -0.21 0.00 0.00 178.00 178.57 3jqj h LEU 53 N 0.26 0.75 -0.17 2.35 3.38 -1.94 -1.81 115.31 118.12 3jqj h LEU 53 Ca 0.28 -0.29 -0.03 0.00 0.09 0.00 0.00 57.88 57.93 3jqj h LEU 53 Cb 0.40 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 3jqj h LEU 53 CO -0.36 0.99 -0.02 0.58 0.09 0.00 0.00 178.44 179.72 3jqj h VAL 54 N 0.62 1.27 -0.45 1.22 2.07 -1.89 -1.64 116.25 117.45 3jqj h VAL 54 Ca 0.08 -0.94 -0.03 0.00 0.82 0.00 0.00 66.70 66.62 3jqj h VAL 54 Cb 0.80 1.54 -0.02 0.00 -1.52 0.00 0.00 31.29 32.09 3jqj h VAL 54 CO 0.07 0.28 0.15 0.58 0.02 0.00 0.00 177.57 178.67 3jqj h VAL 55 N 0.05 1.22 -0.64 2.57 2.07 -1.47 -2.84 116.25 117.21 3jqj h VAL 55 Ca 0.05 -0.71 -0.04 0.00 0.82 0.00 0.00 66.70 66.82 3jqj h VAL 55 Cb 0.44 0.83 -0.03 0.00 -1.52 0.00 0.00 31.29 31.01 3jqj h VAL 55 CO 0.01 0.26 0.24 0.00 0.02 0.00 0.00 177.57 178.10 3jqj h ALA 56 N 1.00 1.22 -0.50 1.67 0.00 -1.31 -1.27 119.26 120.06 3jqj h ALA 56 Ca 0.15 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 3jqj h ALA 56 Cb 0.25 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3jqj h ALA 56 CO -0.01 0.57 0.16 0.37 0.00 0.00 0.00 179.25 180.34 3jqj h GLN 57 N 0.93 0.78 -0.47 0.00 -0.00 -1.15 -1.24 115.11 113.97 3jqj h GLN 57 Ca 0.22 -0.17 -0.13 0.00 -0.00 0.00 0.00 58.65 58.56 3jqj h GLN 57 Cb 0.20 -0.11 -0.01 0.00 0.00 0.00 0.00 27.48 27.56 3jqj h GLN 57 CO -0.02 0.73 -0.23 1.25 0.00 0.00 0.00 178.83 180.57 3jqj h LEU 58 N 0.69 1.01 -1.66 -2.39 6.46 -1.29 -2.54 115.31 115.58 3jqj h LEU 58 Ca 0.16 -0.39 0.01 0.00 -0.12 0.00 0.00 57.88 57.54 3jqj h LEU 58 Cb 0.27 -0.28 -0.02 0.00 -0.73 0.00 0.00 40.66 39.91 3jqj h LEU 58 CO -0.01 1.18 0.23 0.00 -0.62 0.00 0.00 178.44 179.23 3jqj h ALA 59 N 0.88 1.76 -0.34 1.25 0.00 -0.95 -1.77 119.26 120.08 3jqj h ALA 59 Ca 0.11 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 3jqj h ALA 59 Cb 0.81 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 3jqj h ALA 59 CO 0.07 0.22 0.11 0.78 0.00 0.00 0.00 179.25 180.43 3jqj h GLY 60 N 0.47 0.57 0.95 0.00 0.00 -0.81 -0.22 103.07 104.03 3jqj h GLY 60 Ca 0.13 -0.33 -0.02 0.00 0.00 0.00 0.00 47.33 47.11 3jqj h GLY 60 CO -0.03 0.31 0.17 -2.22 0.00 0.00 0.00 176.54 174.78 3jqj h ILE 61 N 0.40 1.18 -0.91 2.60 2.04 -1.19 -2.03 117.51 119.61 3jqj h ILE 61 Ca 0.11 -0.53 -0.01 0.00 1.00 0.00 0.00 64.86 65.43 3jqj h ILE 61 Cb 0.24 0.81 -0.04 0.00 -0.74 0.00 0.00 36.82 37.09 3jqj h ILE 61 CO -0.00 0.19 0.51 -0.07 0.00 0.00 0.00 178.15 178.78 3jqj h LEU 62 N 0.48 1.12 -0.86 1.44 3.38 -1.26 -2.69 115.31 116.93 3jqj h LEU 62 Ca 0.13 -0.09 -0.07 0.00 0.09 0.00 0.00 57.88 57.94 3jqj h LEU 62 Cb 0.14 -0.29 -0.02 0.00 0.09 0.00 0.00 40.66 40.59 3jqj h LEU 62 CO -0.01 0.89 0.05 0.00 0.09 0.00 0.00 178.44 179.45 3jqj h ALA 63 N 1.29 1.05 -0.88 1.53 0.00 -0.76 -2.45 119.26 119.04 3jqj h ALA 63 Ca 0.32 -0.26 0.07 0.00 0.00 0.00 0.00 54.91 55.04 3jqj h ALA 63 Cb 0.01 -0.22 -0.07 0.00 0.00 0.00 0.00 17.79 17.52 3jqj h ALA 63 CO -0.05 0.60 0.54 0.00 0.00 0.00 0.00 179.25 180.34 3jqj h ALA 64 N 1.20 1.22 0.00 0.00 0.00 -1.03 -0.81 119.26 119.85 3jqj h ALA 64 Ca 0.17 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 55.02 3jqj h ALA 64 Cb 0.43 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 3jqj h ALA 64 CO 0.02 0.26 -0.26 0.87 0.00 0.00 0.00 179.25 180.14 3jqj h LYS 65 N 0.97 0.00 -0.14 0.00 1.57 -1.36 -2.96 116.57 114.65 3jqj h LYS 65 Ca 0.39 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.17 3jqj h LYS 65 Cb 0.22 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.53 3jqj h LYS 65 CO -0.19 0.26 0.00 1.63 -0.57 0.00 0.00 179.45 180.58 3jqj n LYS 66 N -3.53 1.96 -0.21 3.15 5.02 -0.38 -4.57 118.16 119.60 3jqj n LYS 66 Ca -0.01 -1.42 -0.01 0.00 -2.02 0.00 0.00 58.31 54.85 3jqj n LYS 66 Cb 0.41 -1.45 0.06 0.00 -0.02 0.00 0.00 35.03 34.03 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 3.11 0.35 0.00 -0.18 2.02 -1.19 -0.13 112.91 116.89 3jqj h THR 67 Ca 0.00 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.17 3jqj h THR 67 Cb 0.67 0.35 -0.00 0.00 -1.74 0.00 0.00 68.15 67.43 3jqj h THR 67 CO 0.00 0.00 -0.05 0.00 0.37 0.00 0.00 175.52 175.84 3jqj h ALA 68 N 1.55 1.45 0.00 6.16 0.00 -1.85 -0.49 119.26 126.08 3jqj h ALA 68 Ca 0.29 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 55.08 3jqj h ALA 68 Cb 0.47 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 3jqj h ALA 68 CO -0.64 0.06 -0.39 0.22 0.00 0.00 0.00 179.25 178.49 3jqj h ASP 69 N 0.00 0.00 0.08 0.00 3.58 -1.35 -3.37 116.42 115.36 3jqj h ASP 69 Ca -0.00 0.00 -0.36 0.00 0.42 0.00 0.00 57.03 57.08 3jqj h ASP 69 Cb 0.12 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.11 3jqj h ASP 69 CO 0.01 0.39 -2.28 0.18 -2.88 0.00 0.00 179.24 174.66 3jqj n LEU 70 N -3.23 1.32 -4.42 2.28 4.77 -0.44 -4.82 117.00 112.45 3jqj n LEU 70 Ca 0.02 0.04 -0.43 0.00 -0.03 0.00 0.00 56.01 55.60 3jqj n LEU 70 Cb 0.67 -0.15 -0.09 0.00 -2.33 0.00 0.00 43.42 41.52 3jqj n LEU 70 CO 0.39 0.66 -0.03 -0.63 -1.33 0.00 0.00 177.39 176.45 3jqj s ILE 71 N -2.52 5.19 0.26 -0.08 -1.09 -0.32 -5.00 121.20 117.64 3jqj s ILE 71 Ca -0.18 -0.88 -0.10 0.00 -2.23 0.00 0.00 60.65 57.26 3jqj s ILE 71 Cb 0.07 -4.00 0.40 0.00 -1.58 0.00 0.00 42.46 37.36 3jqj s ILE 71 CO 0.75 -0.44 1.53 -2.65 -1.23 0.00 0.00 174.94 172.90 3jqj n PRO 72 N 5.17 -0.12 -0.47 2.79 -0.02 -1.26 -1.85 135.00 139.24 3jqj n PRO 72 Ca -0.12 1.52 0.08 0.00 -2.02 0.00 0.00 63.50 62.96 3jqj n PRO 72 Cb 0.45 -2.27 0.29 0.00 -0.02 0.00 0.00 33.50 31.95 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 -5.56 3.81 -4.80 2.45 4.77 -1.26 -4.94 117.00 111.46 3jqj n LEU 73 Ca 0.14 -1.92 -0.35 0.00 -0.03 0.00 0.00 56.01 53.86 3jqj n LEU 73 Cb 0.47 -0.50 -0.06 0.00 -2.33 0.00 0.00 43.42 41.00 3jqj n LEU 73 CO -0.12 0.69 0.66 0.00 -1.33 0.00 0.00 177.39 177.29 3jqj s HIS 75 N -1.90 3.83 -0.07 0.00 3.76 -1.26 -4.86 115.29 114.79 3jqj s HIS 75 Ca 0.57 1.40 -0.30 0.00 -0.15 0.00 0.00 55.06 56.59 3jqj s HIS 75 Cb -0.14 -2.60 -0.04 0.00 1.11 0.00 0.00 32.58 30.91 3jqj s HIS 75 CO 0.19 0.55 1.37 -2.14 -0.85 0.00 0.00 174.74 173.85 3jqj s PRO 76 N -1.19 4.26 0.14 8.40 0.02 -1.26 -4.77 135.00 140.61 3jqj s PRO 76 Ca 0.32 1.86 0.08 0.00 0.02 0.00 0.00 61.00 63.28 3jqj s PRO 76 Cb -0.21 -3.70 -0.04 0.00 0.02 0.00 0.00 34.50 30.58 3jqj s PRO 76 CO 0.22 -0.64 -0.19 -0.51 -0.33 0.00 0.00 177.00 175.55 3jqj s LEU 77 N 2.97 2.39 -0.68 -5.54 1.43 -1.26 -5.10 118.68 112.89 3jqj s LEU 77 Ca 0.61 -0.80 -0.22 0.00 -1.03 0.00 0.00 54.13 52.69 3jqj s LEU 77 Cb -0.28 -0.84 0.07 0.00 0.03 0.00 0.00 46.19 45.18 3jqj s LEU 77 CO 0.23 -0.01 0.98 -2.16 0.23 0.00 0.00 176.35 175.62 3jqj s PRO 78 N -2.49 3.15 0.18 1.29 0.04 -1.26 -5.02 135.00 130.89 3jqj s PRO 78 Ca 0.12 -0.89 -0.30 0.00 0.04 0.00 0.00 61.00 59.97 3jqj s PRO 78 Cb -0.07 -4.28 -0.08 0.00 0.04 0.00 0.00 34.50 30.10 3jqj s PRO 78 CO 0.06 -1.82 1.27 -0.51 0.04 0.00 0.00 177.00 176.03 3jqj s LEU 79 N 4.01 4.42 0.00 -3.56 1.43 -1.26 -4.23 118.68 119.49 3jqj s LEU 79 Ca 0.23 2.32 0.15 0.00 -1.03 0.00 0.00 54.13 55.80 3jqj s LEU 79 Cb -0.16 -3.61 -0.04 0.00 0.03 0.00 0.00 46.19 42.42 3jqj s LEU 79 CO 0.09 -0.48 0.78 0.35 0.23 0.00 0.00 176.35 177.32 3jqj n THR 80 N 2.73 0.00 -3.64 5.49 -2.24 -0.12 -4.97 114.28 111.53 3jqj n THR 80 Ca 0.06 -0.31 -0.06 0.00 -2.27 0.00 0.00 64.05 61.47 3jqj n THR 80 Cb 0.44 1.14 -0.07 0.00 -2.10 0.00 0.00 70.33 69.74 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 -1.93 0.06 -0.13 3.38 0.00 -1.14 -4.94 107.32 102.63 3jqj s GLY 81 Ca 0.11 2.97 -0.06 0.00 0.00 0.00 0.00 44.72 47.74 3jqj s GLY 81 CO 0.42 1.73 0.28 0.14 0.00 0.00 0.00 173.10 175.68 3jqj s VAL 82 N -0.10 -0.22 -0.03 1.40 1.01 -1.26 -0.96 120.40 120.25 3jqj s VAL 82 Ca 0.05 0.19 0.05 0.00 0.00 0.00 0.00 61.98 62.27 3jqj s VAL 82 Cb -0.04 -0.45 -0.01 0.00 0.00 0.00 0.00 36.38 35.88 3jqj s VAL 82 CO -0.09 0.08 -0.17 -1.61 0.00 0.00 0.00 175.10 173.30 3jqj s GLU 83 N 1.80 1.58 -0.02 2.72 0.41 -0.31 -5.00 118.70 119.88 3jqj s GLU 83 Ca -0.05 -0.62 0.01 0.00 -0.41 0.00 0.00 54.97 53.89 3jqj s GLU 83 Cb -0.11 -1.45 0.02 0.00 -1.78 0.00 0.00 34.13 30.81 3jqj s GLU 83 CO -0.09 0.32 -0.01 0.08 -0.49 0.00 0.00 175.26 175.08 3jqj s VAL 84 N -0.23 0.17 -0.11 2.63 1.01 -1.26 -1.26 120.40 121.35 3jqj s VAL 84 Ca 0.02 0.04 0.02 0.00 0.00 0.00 0.00 61.98 62.07 3jqj s VAL 84 Cb -0.09 -0.24 0.01 0.00 0.00 0.00 0.00 36.38 36.07 3jqj s VAL 84 CO 0.00 0.12 -0.18 -0.13 0.00 0.00 0.00 175.10 174.92 3jqj s ARG 85 N 0.74 2.46 -0.20 2.72 0.52 0.33 -4.98 118.95 120.53 3jqj s ARG 85 Ca -0.07 -0.65 0.01 0.00 -0.52 0.00 0.00 55.73 54.49 3jqj s ARG 85 Cb -0.10 -2.03 0.04 0.00 0.52 0.00 0.00 34.95 33.37 3jqj s ARG 85 CO -0.01 -0.02 -0.12 0.08 0.02 0.00 0.00 175.30 175.25 3jqj s VAL 86 N 0.86 1.71 0.02 3.52 1.01 -1.26 -0.72 120.40 125.55 3jqj s VAL 86 Ca -0.08 -1.01 0.02 0.00 0.00 0.00 0.00 61.98 60.90 3jqj s VAL 86 Cb -0.15 -1.75 -0.01 0.00 0.00 0.00 0.00 36.38 34.46 3jqj s VAL 86 CO -0.00 0.22 -0.06 -1.61 0.00 0.00 0.00 175.10 173.64 3jqj s GLU 87 N 1.37 0.47 -0.19 2.72 2.02 0.32 -4.97 118.70 120.44 3jqj s GLU 87 Ca -0.01 -0.49 -0.21 0.00 0.02 0.00 0.00 54.97 54.29 3jqj s GLU 87 Cb -0.16 -0.33 -0.03 0.00 0.10 0.00 0.00 34.13 33.71 3jqj s GLU 87 CO -0.09 0.07 0.62 -1.17 0.02 0.00 0.00 175.26 174.72 3jqj s LEU 88 N -0.90 4.16 -0.98 1.80 0.20 -1.26 -0.01 118.68 121.68 3jqj s LEU 88 Ca -0.05 0.84 -0.07 0.00 0.69 0.00 0.00 54.13 55.55 3jqj s LEU 88 Cb -0.06 -2.88 0.25 0.00 -0.43 0.00 0.00 46.19 43.06 3jqj s LEU 88 CO 0.00 -0.25 0.92 -0.76 -0.29 0.00 0.00 176.35 175.97 3jqj s LEU 89 N 1.81 6.06 0.19 -0.68 1.43 0.10 -4.94 118.68 122.65 3jqj s LEU 89 Ca 0.29 -3.50 -0.16 0.00 -1.03 0.00 0.00 54.13 49.72 3jqj s LEU 89 Cb -0.16 -2.09 0.17 0.00 0.03 0.00 0.00 46.19 44.14 3jqj s LEU 89 CO 0.11 -0.29 1.63 0.50 0.23 0.00 0.00 176.35 178.53 3jqj h LYS 90 N 6.58 -0.06 -0.42 1.70 3.64 -1.94 -1.35 116.57 124.73 3jqj h LYS 90 Ca 0.15 0.00 0.03 0.00 -1.27 0.00 0.00 60.65 59.57 3jqj h LYS 90 Cb 0.88 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.69 3jqj h LYS 90 CO 0.91 -0.04 0.28 0.00 -2.27 0.00 0.00 179.45 178.33 3jqj h ALA 91 N 1.38 1.84 -0.00 5.00 0.00 -1.95 -1.13 119.26 124.40 3jqj h ALA 91 Ca 0.25 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.14 3jqj h ALA 91 Cb 0.45 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.11 3jqj h ALA 91 CO -0.58 0.11 -0.19 0.39 0.00 0.00 0.00 179.25 178.98 3jqj n GLU 92 N -4.48 0.67 -3.62 0.00 1.02 -0.60 -4.95 120.64 108.67 3jqj n GLU 92 Ca 0.04 -0.31 -0.22 0.00 -0.02 0.00 0.00 57.16 56.66 3jqj n GLU 92 Cb 0.16 -1.49 0.06 0.00 -0.02 0.00 0.00 31.44 30.14 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 -0.89 -6.16 -3.45 3.49 5.02 -0.43 -4.91 118.16 110.82 3jqj n LYS 93 Ca 0.13 0.73 -0.13 0.00 -2.02 0.00 0.00 58.31 57.02 3jqj n LYS 93 Cb 0.31 -5.59 -0.03 0.00 -0.02 0.00 0.00 35.03 29.70 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 -5.93 1.23 -0.17 1.97 1.70 -1.14 -1.26 118.95 115.35 3jqj s ARG 94 Ca 0.21 -0.32 -0.09 0.00 -0.47 0.00 0.00 55.73 55.06 3jqj s ARG 94 Cb -0.10 0.57 -0.05 0.00 -0.57 0.00 0.00 34.95 34.80 3jqj s ARG 94 CO 0.77 -0.51 0.14 0.08 -1.08 0.00 0.00 175.30 174.71 3jqj s VAL 95 N -3.21 5.43 -0.11 4.99 1.01 -0.30 -0.72 120.40 127.50 3jqj s VAL 95 Ca -0.02 0.22 -0.01 0.00 0.00 0.00 0.00 61.98 62.17 3jqj s VAL 95 Cb -0.01 -3.46 -0.03 0.00 0.00 0.00 0.00 36.38 32.89 3jqj s VAL 95 CO -0.08 0.50 -0.06 -0.60 0.00 0.00 0.00 175.10 174.85 3jqj s ARG 96 N -0.08 3.20 -0.06 2.72 3.52 0.98 -1.51 118.95 127.71 3jqj s ARG 96 Ca 0.11 -0.55 0.05 0.00 -0.13 0.00 0.00 55.73 55.20 3jqj s ARG 96 Cb -0.11 -2.73 -0.00 0.00 -1.56 0.00 0.00 34.95 30.55 3jqj s ARG 96 CO 0.00 0.44 -0.21 0.42 -0.81 0.00 0.00 175.30 175.14 3jqj s ILE 97 N -0.20 1.76 0.01 4.11 1.01 -0.04 -0.53 121.20 127.32 3jqj s ILE 97 Ca 0.03 -0.89 0.02 0.00 0.00 0.00 0.00 60.65 59.81 3jqj s ILE 97 Cb -0.13 -1.51 -0.01 0.00 0.01 0.00 0.00 42.46 40.82 3jqj s ILE 97 CO 0.03 0.50 -0.08 -0.70 0.00 0.00 0.00 174.94 174.68 3jqj s GLU 98 N 0.05 0.60 -0.03 2.79 2.12 0.10 -0.86 118.70 123.48 3jqj s GLU 98 Ca -0.07 -0.38 -0.02 0.00 0.36 0.00 0.00 54.97 54.86 3jqj s GLU 98 Cb -0.14 -0.55 0.01 0.00 0.26 0.00 0.00 34.13 33.71 3jqj s GLU 98 CO 0.04 0.14 0.07 0.00 -0.54 0.00 0.00 175.26 174.97 3jqj s ALA 99 N -0.43 -0.13 -0.11 6.30 0.00 -0.61 -0.52 121.76 126.26 3jqj s ALA 99 Ca 0.01 0.27 0.02 0.00 0.00 0.00 0.00 51.96 52.25 3jqj s ALA 99 Cb -0.04 -0.17 0.01 0.00 0.00 0.00 0.00 23.12 22.92 3jqj s ALA 99 CO -0.00 -0.06 -0.16 0.99 0.00 0.00 0.00 175.76 176.54 3jqj s THR 100 N 0.36 1.53 0.06 0.00 2.01 -0.39 -1.60 115.64 117.62 3jqj s THR 100 Ca -0.03 -0.66 0.10 0.00 0.31 0.00 0.00 61.69 61.41 3jqj s THR 100 Cb -0.04 -1.40 -0.03 0.00 0.01 0.00 0.00 72.50 71.04 3jqj s THR 100 CO -0.01 0.45 -0.26 -0.69 -0.69 0.00 0.00 174.62 173.41 3jqj s VAL 101 N 1.01 2.14 0.08 3.82 1.01 -0.37 -1.16 120.40 126.93 3jqj s VAL 101 Ca -0.06 -1.46 0.02 0.00 0.00 0.00 0.00 61.98 60.49 3jqj s VAL 101 Cb -0.15 -1.84 -0.03 0.00 0.00 0.00 0.00 36.38 34.36 3jqj s VAL 101 CO -0.02 0.30 -0.08 -0.54 0.00 0.00 0.00 175.10 174.76 3jqj s LYS 102 N -1.41 0.72 0.28 2.72 1.02 -0.14 -1.59 119.74 121.34 3jqj s LYS 102 Ca 0.12 -1.08 -0.20 0.00 0.02 0.00 0.00 55.97 54.82 3jqj s LYS 102 Cb -0.10 -0.29 0.04 0.00 -0.52 0.00 0.00 37.83 36.96 3jqj s LYS 102 CO 0.03 0.02 0.79 -0.08 -0.92 0.00 0.00 175.35 175.20 3jqj s THR 103 N -2.57 0.00 -0.32 2.17 -1.32 -0.85 -0.95 115.64 111.81 3jqj s THR 103 Ca 0.02 -0.93 0.02 0.00 -1.21 0.00 0.00 61.69 59.60 3jqj s THR 103 Cb -0.02 -2.26 0.10 0.00 -1.51 0.00 0.00 72.50 68.81 3jqj s THR 103 CO -0.02 0.00 0.05 -0.75 -2.21 0.00 0.00 174.62 171.69 3jqj s LYS 104 N -3.34 1.25 0.26 7.08 2.20 -1.26 -0.77 119.74 125.16 3jqj s LYS 104 Ca 0.13 -1.52 -0.11 0.00 -0.36 0.00 0.00 55.97 54.11 3jqj s LYS 104 Cb -0.05 -2.74 0.04 0.00 -1.51 0.00 0.00 37.83 33.57 3jqj s LYS 104 CO 0.07 -0.92 0.56 0.00 -0.36 0.00 0.00 175.35 174.70 3jqj n ALA 105 N 4.49 -1.27 0.62 3.13 0.00 -0.69 -4.77 120.51 122.02 3jqj n ALA 105 Ca 0.00 -0.86 0.12 0.00 0.00 0.00 0.00 53.44 52.70 3jqj n ALA 105 Cb 0.42 0.68 0.26 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 -0.38 0.26 -4.19 0.00 4.71 -1.26 -1.51 120.64 118.28 3jqj n GLU 106 Ca -0.06 0.12 -0.17 0.00 -0.01 0.00 0.00 57.16 57.04 3jqj n GLU 106 Cb 0.41 -1.71 -0.12 0.00 -1.01 0.00 0.00 31.44 29.00 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 -3.13 0.95 1.28 2.62 -4.23 -1.26 -4.91 115.64 106.96 3jqj s THR 107 Ca 0.08 -1.13 -0.21 0.00 -1.18 0.00 0.00 61.69 59.24 3jqj s THR 107 Cb 0.13 -0.92 0.33 0.00 1.34 0.00 0.00 72.50 73.38 3jqj s THR 107 CO 0.67 -0.19 0.92 0.61 -0.54 0.00 0.00 174.62 176.09 3jqj n GLY 108 N 1.54 -3.40 0.69 3.99 0.00 -1.26 -5.00 105.19 101.74 3jqj n GLY 108 Ca -0.20 -1.38 0.06 0.00 0.00 0.00 0.00 46.02 44.49 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 -5.24 1.77 -0.30 1.61 0.24 -1.26 -4.80 118.33 110.35 3jqj n VAL 109 Ca 0.14 -2.72 -0.02 0.00 -2.04 0.00 0.00 64.34 59.70 3jqj n VAL 109 Cb 0.56 -0.02 0.11 0.00 -1.47 0.00 0.00 33.84 33.01 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 0.88 1.01 -0.84 7.34 3.07 -1.93 -2.24 114.58 121.87 3jqj h GLU 110 Ca -0.04 -0.06 -0.04 0.00 -0.50 0.00 0.00 59.36 58.73 3jqj h GLU 110 Cb 1.15 -0.23 -0.04 0.00 -0.84 0.00 0.00 28.75 28.80 3jqj h GLU 110 CO 0.02 0.67 0.38 0.52 -1.40 0.00 0.00 179.01 179.20 3jqj h MET 111 N 1.04 1.22 -0.72 2.33 2.86 -1.99 -0.80 114.93 118.87 3jqj h MET 111 Ca 0.33 -0.19 -0.02 0.00 -2.06 0.00 0.00 59.70 57.76 3jqj h MET 111 Cb 0.01 -0.21 -0.03 0.00 0.06 0.00 0.00 31.60 31.42 3jqj h MET 111 CO -0.11 0.95 0.36 0.93 1.06 0.00 0.00 176.91 180.10 3jqj h GLU 112 N 1.20 1.03 -0.24 1.72 3.07 -1.76 0.12 114.58 119.72 3jqj h GLU 112 Ca 0.28 -0.14 -0.04 0.00 -0.50 0.00 0.00 59.36 58.96 3jqj h GLU 112 Cb 0.15 -0.19 -0.01 0.00 -0.84 0.00 0.00 28.75 27.86 3jqj h GLU 112 CO -0.03 0.79 -0.00 0.00 -1.40 0.00 0.00 179.01 178.37 3jqj h ALA 113 N 1.18 0.32 -0.47 3.43 0.00 -1.06 -1.01 119.26 121.65 3jqj h ALA 113 Ca 0.25 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 3jqj h ALA 113 Cb 0.10 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 3jqj h ALA 113 CO -0.03 0.05 0.23 0.52 0.00 0.00 0.00 179.25 180.02 3jqj h MET 114 N 0.19 0.67 -0.62 0.00 2.86 -0.95 -2.20 114.93 114.89 3jqj h MET 114 Ca 0.07 -0.10 -0.08 0.00 -2.06 0.00 0.00 59.70 57.53 3jqj h MET 114 Cb 0.41 -0.12 -0.02 0.00 0.06 0.00 0.00 31.60 31.93 3jqj h MET 114 CO 0.01 0.56 0.07 1.15 1.06 0.00 0.00 176.91 179.77 3jqj h THR 115 N 0.61 1.26 -0.24 2.22 2.02 -0.74 -0.93 112.91 117.10 3jqj h THR 115 Ca 0.16 -1.04 0.03 0.00 0.77 0.00 0.00 66.41 66.32 3jqj h THR 115 Cb 0.11 0.71 -0.03 0.00 -1.74 0.00 0.00 68.15 67.20 3jqj h THR 115 CO -0.02 0.39 0.08 0.00 0.37 0.00 0.00 175.52 176.34 3jqj h ALA 116 N 1.11 0.27 -0.44 6.16 0.00 -0.95 -1.07 119.26 124.35 3jqj h ALA 116 Ca 0.19 0.03 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 3jqj h ALA 116 Cb 0.46 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 3jqj h ALA 116 CO 0.02 -0.33 0.10 0.00 0.00 0.00 0.00 179.25 179.03 3jqj h ALA 118 N 0.96 0.66 -0.11 0.00 0.00 -0.92 -0.70 119.26 119.15 3jqj h ALA 118 Ca 0.14 -0.09 -0.16 0.00 0.00 0.00 0.00 54.91 54.79 3jqj h ALA 118 Cb 0.33 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 3jqj h ALA 118 CO 0.00 0.18 -0.62 0.28 0.00 0.00 0.00 179.25 179.09 3jqj h VAL 119 N 0.68 1.36 -0.75 0.00 2.07 -1.19 0.01 116.25 118.43 3jqj h VAL 119 Ca 0.18 -1.95 -0.05 0.00 0.82 0.00 0.00 66.70 65.70 3jqj h VAL 119 Cb 0.04 1.95 -0.03 0.00 -1.52 0.00 0.00 31.29 31.73 3jqj h VAL 119 CO -0.03 0.59 0.28 0.00 0.02 0.00 0.00 177.57 178.43 3jqj h ALA 120 N 1.04 0.98 -0.51 1.67 0.00 -1.08 -0.03 119.26 121.34 3jqj h ALA 120 Ca -0.01 -0.20 -0.09 0.00 0.00 0.00 0.00 54.91 54.61 3jqj h ALA 120 Cb 1.15 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.63 3jqj h ALA 120 CO 0.11 0.63 -0.03 0.00 0.00 0.00 0.00 179.25 179.95 3jqj h ALA 121 N 1.14 0.69 -0.58 0.00 0.00 -0.83 -0.92 119.26 118.76 3jqj h ALA 121 Ca 0.25 -0.31 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 3jqj h ALA 121 Cb 0.25 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 3jqj h ALA 121 CO -0.02 0.54 0.30 -0.07 0.00 0.00 0.00 179.25 180.00 3jqj h LEU 122 N 0.79 0.72 -0.42 0.00 3.38 -0.58 -1.31 115.31 117.88 3jqj h LEU 122 Ca 0.14 -0.06 -0.17 0.00 0.09 0.00 0.00 57.88 57.89 3jqj h LEU 122 Cb 0.57 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 41.13 3jqj h LEU 122 CO 0.03 0.59 -0.50 0.74 0.09 0.00 0.00 178.44 179.39 3jqj h THR 123 N 0.81 1.29 -0.84 0.22 2.02 -0.55 0.02 112.91 115.88 3jqj h THR 123 Ca 0.21 -1.70 0.01 0.00 0.77 0.00 0.00 66.41 65.69 3jqj h THR 123 Cb 0.04 1.61 -0.04 0.00 -1.74 0.00 0.00 68.15 68.02 3jqj h THR 123 CO -0.03 0.55 0.56 0.58 0.37 0.00 0.00 175.52 177.54 3jqj h VAL 124 N 0.60 1.21 -0.19 3.16 2.07 -0.66 0.53 116.25 122.96 3jqj h VAL 124 Ca 0.02 -0.39 -0.00 0.00 0.82 0.00 0.00 66.70 67.15 3jqj h VAL 124 Cb 1.08 -0.03 -0.01 0.00 -1.52 0.00 0.00 31.29 30.81 3jqj h VAL 124 CO 0.11 0.21 0.11 0.22 0.02 0.00 0.00 177.57 178.24 3jqj h TYR 125 N 1.14 0.25 -0.56 1.57 3.20 -0.87 -2.03 116.97 119.67 3jqj h TYR 125 Ca 0.31 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.18 3jqj h TYR 125 Cb -0.12 -0.08 -0.03 0.00 1.54 0.00 0.00 36.73 38.04 3jqj h TYR 125 CO -0.01 0.21 0.37 0.22 -1.64 0.00 0.00 178.16 177.30 3jqj h ASP 126 N 0.23 0.65 1.26 -2.11 3.58 -0.34 0.17 116.42 119.86 3jqj h ASP 126 Ca 0.07 -0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.50 3jqj h ASP 126 Cb 0.03 -0.16 0.00 0.00 1.72 0.00 0.00 39.33 40.92 3jqj h ASP 126 CO -0.01 0.48 -0.01 0.23 -2.88 0.00 0.00 179.24 177.05 3jqj n MET 127 N -4.44 0.15 0.00 0.28 2.81 0.12 -4.10 117.12 111.94 3jqj n MET 127 Ca 0.05 0.12 0.00 0.00 -1.81 0.00 0.00 57.70 56.07 3jqj n MET 127 Cb 0.05 -1.67 0.00 0.00 -0.71 0.00 0.00 33.22 30.89 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 -1.94 0.16 0.24 4.03 4.77 -0.80 -4.24 117.00 119.22 3jqj n LEU 128 Ca 0.06 -0.38 0.15 0.00 -0.03 0.00 0.00 56.01 55.81 3jqj n LEU 128 Cb 0.39 0.00 0.80 0.00 -2.33 0.00 0.00 43.42 42.28 3jqj n LEU 128 CO 0.29 0.04 0.98 0.07 -1.33 0.00 0.00 177.39 177.44 3jqj h LYS 129 N 0.00 0.00 0.00 3.23 2.10 -0.81 0.94 116.57 122.02 3jqj h LYS 129 Ca 0.00 0.00 -0.05 0.00 -2.00 0.00 0.00 60.65 58.60 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 -0.23 0.00 -2.00 0.00 0.00 179.45 177.22 3jqj h ALA 130 N 1.84 1.13 0.12 0.07 0.00 -1.85 -2.66 119.26 117.91 3jqj h ALA 130 Ca 0.00 -0.21 -0.32 0.00 0.00 0.00 0.00 54.91 54.38 3jqj h ALA 130 Cb 0.14 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 3jqj h ALA 130 CO 0.00 0.29 -1.64 0.00 0.00 0.00 0.00 179.25 177.90 3jqj h ALA 131 N 1.77 0.31 -1.89 0.00 0.00 -1.19 -3.46 119.26 114.80 3jqj h ALA 131 Ca -0.00 -1.18 0.08 0.00 0.00 0.00 0.00 54.91 53.81 3jqj h ALA 131 Cb 0.63 0.38 -0.20 0.00 0.00 0.00 0.00 17.79 18.60 3jqj h ALA 131 CO 0.03 1.18 -0.15 -1.12 0.00 0.00 0.00 179.25 179.18 3jqj s SER 132 N -6.97 -1.16 0.13 0.00 0.01 -1.02 -4.70 113.70 99.99 3jqj s SER 132 Ca -0.11 1.48 0.27 0.00 1.31 0.00 0.00 55.95 58.90 3jqj s SER 132 Cb 0.07 2.27 0.97 0.00 0.21 0.00 0.00 66.02 69.54 3jqj s SER 132 CO 0.84 -0.23 1.83 0.29 0.41 0.00 0.00 173.24 176.38 3jqj n LYS 133 N 5.45 0.16 0.00 12.44 5.02 -1.13 -3.52 118.16 136.57 3jqj n LYS 133 Ca -0.11 0.14 0.15 0.00 -2.02 0.00 0.00 58.31 56.48 3jqj n LYS 133 Cb 0.49 -1.69 0.84 0.00 -0.02 0.00 0.00 35.03 34.66 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 1.32 -1.08 3.61 0.72 0.00 -1.26 -4.92 105.19 103.58 3jqj n GLY 134 Ca 0.06 -0.19 -0.43 0.00 0.00 0.00 0.00 46.02 45.46 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 -1.08 2.32 -4.34 0.99 4.77 -1.23 -4.98 117.00 113.45 3jqj n LEU 135 Ca 0.19 1.12 -0.32 0.00 -0.03 0.00 0.00 56.01 56.98 3jqj n LEU 135 Cb 0.18 -1.34 -0.15 0.00 -2.33 0.00 0.00 43.42 39.78 3jqj n LEU 135 CO 0.20 -1.34 -0.54 -0.69 -1.33 0.00 0.00 177.39 173.69 3jqj s VAL 136 N -1.16 2.32 -0.49 4.08 1.01 -1.23 -4.99 120.40 119.93 3jqj s VAL 136 Ca 0.60 -0.99 -0.19 0.00 0.00 0.00 0.00 61.98 61.39 3jqj s VAL 136 Cb -0.62 -1.85 0.05 0.00 0.00 0.00 0.00 36.38 33.96 3jqj s VAL 136 CO 0.59 0.58 0.63 -0.63 0.00 0.00 0.00 175.10 176.26 3jqj s ILE 137 N -0.44 4.86 -0.09 2.22 1.01 -1.26 -0.40 121.20 127.10 3jqj s ILE 137 Ca 0.05 -0.39 -0.22 0.00 0.00 0.00 0.00 60.65 60.10 3jqj s ILE 137 Cb -0.12 -4.28 -0.28 0.00 0.01 0.00 0.00 42.46 37.79 3jqj s ILE 137 CO 0.01 -0.77 0.72 0.77 0.00 0.00 0.00 174.94 175.67 3jqj h SER 138 N 8.98 0.32 -2.10 3.58 4.64 -1.48 -3.47 113.55 124.02 3jqj h SER 138 Ca -0.27 -0.90 -0.46 0.00 -0.47 0.00 0.00 61.79 59.69 3jqj h SER 138 Cb 1.10 -0.10 -0.33 0.00 -0.31 0.00 0.00 62.40 62.75 3jqj h SER 138 CO 0.95 1.39 -0.79 -1.10 -0.87 0.00 0.00 176.83 176.40 3jqj s GLN 139 N -2.40 0.76 -0.25 4.77 -1.52 -1.26 -4.98 119.66 114.79 3jqj s GLN 139 Ca -0.18 -1.41 -0.26 0.00 -1.95 0.00 0.00 55.36 51.57 3jqj s GLN 139 Cb 0.01 -0.99 0.00 0.00 -0.22 0.00 0.00 33.01 31.82 3jqj s GLN 139 CO 0.77 -1.28 0.89 0.08 -0.25 0.00 0.00 175.29 175.50 3jqj s VAL 140 N 0.82 4.77 0.05 1.09 1.01 -1.26 -4.02 120.40 122.85 3jqj s VAL 140 Ca 0.24 1.65 -0.16 0.00 0.00 0.00 0.00 61.98 63.71 3jqj s VAL 140 Cb -0.09 -4.19 0.03 0.00 0.00 0.00 0.00 36.38 32.13 3jqj s VAL 140 CO -0.08 -0.15 0.36 0.00 0.00 0.00 0.00 175.10 175.23 3jqj s ARG 141 N 3.00 0.87 0.26 2.72 1.70 -0.00 -4.99 118.95 122.50 3jqj s ARG 141 Ca 0.38 -0.44 -0.27 0.00 -0.47 0.00 0.00 55.73 54.93 3jqj s ARG 141 Cb -0.15 0.38 -0.09 0.00 -0.57 0.00 0.00 34.95 34.52 3jqj s ARG 141 CO 0.08 -0.29 0.90 -1.17 -1.08 0.00 0.00 175.30 173.74 3jqj s LEU 142 N -2.05 4.49 -0.07 -1.89 2.96 -1.26 -0.74 118.68 120.12 3jqj s LEU 142 Ca -0.05 1.81 0.04 0.00 -0.22 0.00 0.00 54.13 55.71 3jqj s LEU 142 Cb -0.01 -3.72 -0.07 0.00 0.50 0.00 0.00 46.19 42.89 3jqj s LEU 142 CO -0.03 0.06 -0.02 0.18 -1.32 0.00 0.00 176.35 175.23 3jqj n LEU 143 N 1.06 1.24 -3.64 -0.68 4.77 0.16 -4.65 117.00 115.25 3jqj n LEU 143 Ca -0.01 -0.02 -0.15 0.00 -0.03 0.00 0.00 56.01 55.80 3jqj n LEU 143 Cb 0.49 -0.03 -0.07 0.00 -2.33 0.00 0.00 43.42 41.48 3jqj n LEU 143 CO 0.46 0.36 0.24 -2.28 -1.33 0.00 0.00 177.39 174.84 3jqj s HIS 144 N -2.17 -0.45 -0.13 -1.77 5.04 -0.75 -1.04 115.29 114.02 3jqj s HIS 144 Ca -0.07 0.83 -0.11 0.00 -1.54 0.00 0.00 55.06 54.17 3jqj s HIS 144 Cb 0.02 0.25 0.04 0.00 0.04 0.00 0.00 32.58 32.93 3jqj s HIS 144 CO 0.24 -0.47 0.34 0.21 -2.34 0.00 0.00 174.74 172.72 3jqj s LYS 145 N -1.02 0.37 0.01 2.88 2.20 -0.23 -0.56 119.74 123.40 3jqj s LYS 145 Ca -0.10 0.54 -0.10 0.00 -0.36 0.00 0.00 55.97 55.95 3jqj s LYS 145 Cb -0.03 0.11 0.01 0.00 -1.51 0.00 0.00 37.83 36.41 3jqj s LYS 145 CO 0.06 -0.08 0.20 0.00 -0.36 0.00 0.00 175.35 175.16 3jqj s ALA 146 N 0.56 -0.43 0.00 3.13 0.00 -0.58 -0.09 121.76 124.34 3jqj s ALA 146 Ca -0.03 -0.11 0.00 0.00 0.00 0.00 0.00 51.96 51.82 3jqj s ALA 146 Cb -0.05 0.18 0.00 0.00 0.00 0.00 0.00 23.12 23.25 3jqj s ALA 146 CO -0.03 -0.28 0.00 0.41 0.00 0.00 0.00 175.76 175.85 3jqj n GLY 147 N 1.09 1.05 0.00 0.00 0.00 -1.26 -2.12 105.19 103.95 3jqj n GLY 147 Ca -0.21 -1.92 0.00 0.00 0.00 0.00 0.00 46.02 43.89 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 1.47 -1.70 0.19 -0.02 0.00 -1.26 -4.04 105.19 99.83 3jqj n GLY 148 Ca 0.00 -1.54 0.04 0.00 0.00 0.00 0.00 46.02 44.51 3jqj n GLY 148 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3jqj h LYS 149 N 0.00 0.00 0.00 1.61 1.57 -1.99 -2.52 116.57 115.24 3jqj h LYS 149 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3jqj h LYS 149 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 3jqj h LYS 149 CO 0.00 0.36 0.00 -1.13 -0.57 0.00 0.00 179.45 178.11 3jqj n SER 150 N -3.96 0.00 0.00 0.86 3.41 -1.26 -4.97 113.62 107.69 3jqj n SER 150 Ca -0.02 0.30 0.00 0.00 -0.26 0.00 0.00 58.87 58.89 3jqj n SER 150 Cb 0.41 -0.40 0.00 0.00 -0.26 0.00 0.00 64.21 63.96 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 -0.06 -0.31 3.80 5.00 0.00 -0.95 -4.84 105.19 107.82 3jqj n GLY 151 Ca 0.05 -1.05 -0.37 0.00 0.00 0.00 0.00 46.02 44.65 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 4.40 -0.01 1.61 2.12 -1.26 -4.09 118.70 121.47 3jqj s GLU 152 Ca 0.00 1.03 0.02 0.00 0.36 0.00 0.00 54.97 56.38 3jqj s GLU 152 Cb 0.00 -2.99 -0.00 0.00 0.26 0.00 0.00 34.13 31.40 3jqj s GLU 152 CO 0.00 0.43 -0.06 -0.46 -0.54 0.00 0.00 175.26 174.63 3jqj s TRP 153 N -1.42 0.59 -0.05 5.30 -0.00 0.86 -5.00 118.94 119.22 3jqj s TRP 153 Ca 0.42 -0.11 -0.06 0.00 -0.00 0.00 0.00 56.10 56.34 3jqj s TRP 153 Cb -0.19 -0.39 0.01 0.00 -0.00 0.00 0.00 33.47 32.90 3jqj s TRP 153 CO 0.23 -0.03 0.16 0.50 -0.00 0.00 0.00 176.95 177.81 3jqj s ARG 154 N -0.05 0.22 0.15 5.86 3.52 -1.26 -1.07 118.95 126.31 3jqj s ARG 154 Ca 0.01 0.16 -0.30 0.00 -0.13 0.00 0.00 55.73 55.47 3jqj s ARG 154 Cb -0.04 0.10 -0.08 0.00 -1.56 0.00 0.00 34.95 33.38 3jqj s ARG 154 CO -0.00 -0.03 1.28 0.50 -0.81 0.00 0.00 175.30 176.24 3jqj s ARG 155 N -0.06 4.41 0.00 5.12 3.52 -0.21 -4.99 118.95 126.74 3jqj s ARG 155 Ca -0.01 1.96 0.21 0.00 -0.13 0.00 0.00 55.73 57.75 3jqj s ARG 155 Cb -0.02 -3.25 1.23 0.00 -1.56 0.00 0.00 34.95 31.35 3jqj s ARG 155 CO 0.00 -0.26 1.61 0.39 -0.81 0.00 0.00 175.30 176.24