#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jqj s ARG 10 N 0.00 4.44 0.49 1.61 3.52 -1.26 -4.98 118.95 122.77 3jqj s ARG 10 Ca 0.00 2.05 -0.24 0.00 -0.13 0.00 0.00 55.73 57.42 3jqj s ARG 10 Cb 0.00 -3.14 -0.07 0.00 -1.56 0.00 0.00 34.95 30.18 3jqj s ARG 10 CO 0.00 -0.11 1.37 -2.30 -0.81 0.00 0.00 175.30 173.45 3jqj n PRO 11 N 1.53 1.92 -3.53 5.12 -0.02 -1.26 -5.01 135.00 133.75 3jqj n PRO 11 Ca 0.02 0.69 -0.14 0.00 -2.02 0.00 0.00 63.50 62.05 3jqj n PRO 11 Cb 0.43 -2.56 -0.05 0.00 -0.02 0.00 0.00 33.50 31.30 3jqj n PRO 11 CO 0.00 0.00 0.00 -0.98 1.98 0.00 0.00 175.50 176.50 3jqj s ARG 12 N -2.62 0.90 -0.47 -0.52 1.70 -1.26 -5.09 118.95 111.59 3jqj s ARG 12 Ca 0.66 0.10 -0.20 0.00 -0.47 0.00 0.00 55.73 55.83 3jqj s ARG 12 Cb -0.44 0.42 0.04 0.00 -0.57 0.00 0.00 34.95 34.40 3jqj s ARG 12 CO 0.53 -0.31 0.61 1.41 -1.08 0.00 0.00 175.30 176.47 3jqj s MET 13 N -1.59 3.18 0.11 3.89 -2.45 -1.26 -4.90 119.30 116.29 3jqj s MET 13 Ca -0.05 -0.67 -0.35 0.00 -1.25 0.00 0.00 55.69 53.37 3jqj s MET 13 Cb -0.00 -4.02 -0.17 0.00 1.25 0.00 0.00 34.83 31.88 3jqj s MET 13 CO 0.03 -1.10 1.03 0.28 1.05 0.00 0.00 175.02 176.31 3jqj n VAL 14 N 5.69 0.70 -2.46 10.11 0.31 -1.26 -4.87 118.33 126.55 3jqj n VAL 14 Ca -0.05 -0.18 -0.43 0.00 -0.01 0.00 0.00 64.34 63.68 3jqj n VAL 14 Cb 0.47 -0.40 -0.02 0.00 -0.91 0.00 0.00 33.84 32.98 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 -0.14 6.63 -0.08 4.52 3.68 -1.26 -4.83 116.67 125.19 3jqj s ASP 15 Ca 0.79 1.00 0.12 0.00 2.13 0.00 0.00 52.55 56.58 3jqj s ASP 15 Cb -1.02 -2.54 0.18 0.00 -1.45 0.00 0.00 42.92 38.08 3jqj s ASP 15 CO 0.54 -1.15 1.07 1.33 0.13 0.00 0.00 175.17 177.09 3jqj n VAL 16 N 6.43 1.36 -0.16 1.11 0.24 -1.26 -4.84 118.33 121.21 3jqj n VAL 16 Ca 0.14 -1.59 -0.02 0.00 -2.04 0.00 0.00 64.34 60.83 3jqj n VAL 16 Cb 0.47 0.08 0.05 0.00 -1.47 0.00 0.00 33.84 32.97 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 1.09 0.53 -0.33 3.34 2.02 -1.97 -2.12 112.91 115.47 3jqj h THR 17 Ca 0.00 -0.02 0.00 0.00 0.77 0.00 0.00 66.41 67.16 3jqj h THR 17 Cb 0.95 0.48 0.00 0.00 -1.74 0.00 0.00 68.15 67.84 3jqj h THR 17 CO 0.00 0.01 0.00 -0.62 0.37 0.00 0.00 175.52 175.28 3jqj n GLU 18 N -5.31 2.34 -3.17 6.66 1.02 -1.26 -4.90 120.64 116.00 3jqj n GLU 18 Ca 0.05 -1.41 -0.39 0.00 -0.02 0.00 0.00 57.16 55.39 3jqj n GLU 18 Cb 0.28 -1.56 -0.06 0.00 -0.02 0.00 0.00 31.44 30.09 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 -1.68 4.33 0.40 3.49 1.02 -0.80 -5.03 119.74 121.48 3jqj s LYS 19 Ca 0.25 0.81 -0.27 0.00 0.02 0.00 0.00 55.97 56.79 3jqj s LYS 19 Cb 0.16 -3.31 -0.10 0.00 -0.52 0.00 0.00 37.83 34.06 3jqj s LYS 19 CO 0.12 0.44 1.44 -2.14 -0.92 0.00 0.00 175.35 174.30 3jqj s PRO 20 N -0.47 3.96 0.18 -1.68 0.02 -1.26 -4.78 135.00 130.96 3jqj s PRO 20 Ca 0.32 2.47 -0.30 0.00 0.02 0.00 0.00 61.00 63.51 3jqj s PRO 20 Cb -0.19 -2.85 -0.07 0.00 0.02 0.00 0.00 34.50 31.40 3jqj s PRO 20 CO 0.19 -0.61 1.01 -2.00 -0.33 0.00 0.00 177.00 175.26 3jqj s GLU 21 N -2.21 4.70 0.16 5.54 2.12 -1.26 -4.58 118.70 123.17 3jqj s GLU 21 Ca 0.56 1.57 -0.07 0.00 0.36 0.00 0.00 54.97 57.39 3jqj s GLU 21 Cb -0.45 -3.31 -0.02 0.00 0.26 0.00 0.00 34.13 30.62 3jqj s GLU 21 CO 0.59 0.25 0.23 0.95 -0.54 0.00 0.00 175.26 176.74 3jqj s THR 22 N -0.45 0.07 0.30 -1.70 -4.23 -0.60 -4.91 115.64 104.12 3jqj s THR 22 Ca 0.46 -1.54 -0.29 0.00 -1.18 0.00 0.00 61.69 59.14 3jqj s THR 22 Cb -0.26 -1.94 -0.11 0.00 1.34 0.00 0.00 72.50 71.53 3jqj s THR 22 CO 0.33 -0.30 1.45 0.12 -0.54 0.00 0.00 174.62 175.68 3jqj s PHE 23 N -4.00 2.87 -0.02 3.99 5.36 -1.26 -1.93 117.98 123.00 3jqj s PHE 23 Ca 0.20 1.09 0.04 0.00 -0.96 0.00 0.00 56.93 57.30 3jqj s PHE 23 Cb 0.04 -3.89 -0.01 0.00 -0.34 0.00 0.00 43.02 38.83 3jqj s PHE 23 CO 0.01 -2.76 -0.12 1.03 -1.46 0.00 0.00 175.22 171.92 3jqj s ARG 24 N -1.08 1.09 -0.01 10.12 1.81 0.40 -4.03 118.95 127.25 3jqj s ARG 24 Ca 0.56 -0.44 -0.11 0.00 -1.72 0.00 0.00 55.73 54.02 3jqj s ARG 24 Cb -0.44 -1.03 0.01 0.00 -0.45 0.00 0.00 34.95 33.05 3jqj s ARG 24 CO 0.51 0.24 0.23 -0.08 -0.68 0.00 0.00 175.30 175.52 3jqj s THR 25 N -0.16 0.07 -0.17 0.02 -1.32 -1.04 -1.71 115.64 111.33 3jqj s THR 25 Ca 0.02 -0.56 -0.20 0.00 -1.21 0.00 0.00 61.69 59.74 3jqj s THR 25 Cb -0.06 -0.53 0.05 0.00 -1.51 0.00 0.00 72.50 70.45 3jqj s THR 25 CO -0.00 -0.31 0.55 0.00 -2.21 0.00 0.00 174.62 172.65 3jqj s ALA 26 N -1.33 -1.37 -0.03 11.08 0.00 -0.86 -1.34 121.76 127.91 3jqj s ALA 26 Ca -0.14 1.41 0.02 0.00 0.00 0.00 0.00 51.96 53.25 3jqj s ALA 26 Cb -0.06 -0.69 0.01 0.00 0.00 0.00 0.00 23.12 22.38 3jqj s ALA 26 CO 0.03 -0.28 -0.07 0.99 0.00 0.00 0.00 175.76 176.43 3jqj s THR 27 N -0.07 0.68 0.25 0.00 2.01 0.60 -1.37 115.64 117.73 3jqj s THR 27 Ca -0.03 -0.28 0.01 0.00 0.31 0.00 0.00 61.69 61.70 3jqj s THR 27 Cb -0.03 -0.63 -0.04 0.00 0.01 0.00 0.00 72.50 71.80 3jqj s THR 27 CO 0.02 0.23 0.13 0.00 -0.69 0.00 0.00 174.62 174.31 3jqj s ALA 28 N 0.36 1.57 0.16 7.40 0.00 -0.67 0.21 121.76 130.79 3jqj s ALA 28 Ca -0.05 -1.79 -0.06 0.00 0.00 0.00 0.00 51.96 50.06 3jqj s ALA 28 Cb -0.10 1.22 -0.02 0.00 0.00 0.00 0.00 23.12 24.23 3jqj s ALA 28 CO 0.00 -0.53 0.20 -1.83 0.00 0.00 0.00 175.76 173.60 3jqj s GLU 29 N -4.00 1.10 0.08 0.00 -1.05 -0.18 -1.66 118.70 112.99 3jqj s GLU 29 Ca 0.38 -1.32 -0.18 0.00 -0.15 0.00 0.00 54.97 53.70 3jqj s GLU 29 Cb 0.07 0.32 0.04 0.00 -0.44 0.00 0.00 34.13 34.12 3jqj s GLU 29 CO 0.15 -0.37 0.44 0.00 0.95 0.00 0.00 175.26 176.42 3jqj s ALA 30 N -4.02 -1.08 0.07 -0.84 0.00 0.34 -1.42 121.76 114.81 3jqj s ALA 30 Ca 0.22 0.24 0.04 0.00 0.00 0.00 0.00 51.96 52.45 3jqj s ALA 30 Cb 0.05 0.52 -0.03 0.00 0.00 0.00 0.00 23.12 23.66 3jqj s ALA 30 CO 0.02 -0.56 -0.11 -0.06 0.00 0.00 0.00 175.76 175.06 3jqj s PHE 31 N -3.07 1.00 -0.15 0.00 0.40 -0.79 -0.68 117.98 114.69 3jqj s PHE 31 Ca -0.02 -0.55 -0.00 0.00 -0.60 0.00 0.00 56.93 55.76 3jqj s PHE 31 Cb 0.00 -0.56 0.03 0.00 0.51 0.00 0.00 43.02 43.01 3jqj s PHE 31 CO -0.07 -0.01 -0.08 0.08 0.70 0.00 0.00 175.22 175.85 3jqj s VAL 32 N -1.80 1.20 0.03 -0.44 1.01 -0.51 -2.36 120.40 117.53 3jqj s VAL 32 Ca -0.01 -0.56 -0.29 0.00 0.00 0.00 0.00 61.98 61.12 3jqj s VAL 32 Cb -0.07 -1.28 -0.04 0.00 0.00 0.00 0.00 36.38 34.99 3jqj s VAL 32 CO 0.01 0.26 0.95 -1.61 0.00 0.00 0.00 175.10 174.70 3jqj s GLU 33 N 1.61 4.59 0.11 2.72 0.41 0.99 -1.64 118.70 127.49 3jqj s GLU 33 Ca 0.03 1.37 0.06 0.00 -0.41 0.00 0.00 54.97 56.02 3jqj s GLU 33 Cb -0.14 -3.43 -0.04 0.00 -1.78 0.00 0.00 34.13 28.74 3jqj s GLU 33 CO -0.08 0.04 -0.04 -0.51 -0.49 0.00 0.00 175.26 174.18 3jqj s LEU 34 N 0.67 3.26 0.58 1.80 1.43 0.67 -3.34 118.68 123.76 3jqj s LEU 34 Ca 0.49 -0.30 0.02 0.00 -1.03 0.00 0.00 54.13 53.31 3jqj s LEU 34 Cb -0.21 -2.01 0.06 0.00 0.03 0.00 0.00 46.19 44.06 3jqj s LEU 34 CO 0.28 0.16 0.81 0.42 0.23 0.00 0.00 176.35 178.25 3jqj s THR 35 N -1.33 2.52 0.25 5.49 -4.23 -1.26 -4.86 115.64 112.21 3jqj s THR 35 Ca 0.24 -0.70 -0.06 0.00 -1.18 0.00 0.00 61.69 59.99 3jqj s THR 35 Cb -0.11 -2.81 0.20 0.00 1.34 0.00 0.00 72.50 71.12 3jqj s THR 35 CO 0.16 0.00 1.86 -0.33 -0.54 0.00 0.00 174.62 175.77 3jqj h GLU 36 N -0.02 1.18 -0.20 3.99 4.39 -1.99 -0.83 114.58 121.10 3jqj h GLU 36 Ca -0.39 -0.15 -0.01 0.00 0.34 0.00 0.00 59.36 59.14 3jqj h GLU 36 Cb 1.29 -0.22 -0.01 0.00 -0.10 0.00 0.00 28.75 29.70 3jqj h GLU 36 CO 0.48 0.88 0.07 0.93 -1.16 0.00 0.00 179.01 180.21 3jqj h GLU 37 N 1.18 0.31 -0.64 2.33 3.07 -1.94 0.01 114.58 118.90 3jqj h GLU 37 Ca 0.29 -0.06 -0.03 0.00 -0.50 0.00 0.00 59.36 59.05 3jqj h GLU 37 Cb 0.07 -0.05 -0.03 0.00 -0.84 0.00 0.00 28.75 27.90 3jqj h GLU 37 CO -0.04 0.39 0.26 0.00 -1.40 0.00 0.00 179.01 178.22 3jqj h ALA 38 N 0.90 0.82 -0.24 3.43 0.00 -1.79 -1.63 119.26 120.76 3jqj h ALA 38 Ca 0.07 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.79 3jqj h ALA 38 Cb 0.21 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 3jqj h ALA 38 CO -0.00 0.43 0.09 1.25 0.00 0.00 0.00 179.25 181.02 3jqj h LEU 39 N 0.89 0.33 -0.69 0.00 5.85 -1.03 -0.26 115.31 120.40 3jqj h LEU 39 Ca 0.21 -0.17 0.07 0.00 0.84 0.00 0.00 57.88 58.83 3jqj h LEU 39 Cb 0.19 -0.09 -0.06 0.00 0.37 0.00 0.00 40.66 41.08 3jqj h LEU 39 CO -0.02 0.41 0.38 -1.28 -0.34 0.00 0.00 178.44 177.59 3jqj h SER 40 N 0.23 0.56 -0.33 1.25 0.87 -0.79 -1.28 113.55 114.06 3jqj h SER 40 Ca 0.08 0.03 -0.04 0.00 -1.23 0.00 0.00 61.79 60.64 3jqj h SER 40 Cb 0.18 -0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 62.06 3jqj h SER 40 CO -0.01 0.35 0.07 0.00 -0.53 0.00 0.00 176.83 176.71 3jqj h ALA 41 N 1.37 0.44 -0.50 6.23 0.00 -1.07 -2.70 119.26 123.02 3jqj h ALA 41 Ca 0.31 -0.19 0.08 0.00 0.00 0.00 0.00 54.91 55.11 3jqj h ALA 41 Cb 0.22 -0.12 -0.06 0.00 0.00 0.00 0.00 17.79 17.82 3jqj h ALA 41 CO -0.20 0.12 0.14 1.25 0.00 0.00 0.00 179.25 180.56 3jqj h LEU 42 N 0.37 0.08 -1.46 0.00 6.46 -0.35 0.19 115.31 120.60 3jqj h LEU 42 Ca 0.10 0.08 -0.04 0.00 -0.12 0.00 0.00 57.88 57.89 3jqj h LEU 42 Cb 0.33 0.09 -0.01 0.00 -0.73 0.00 0.00 40.66 40.33 3jqj h LEU 42 CO 0.00 0.07 -0.12 -0.33 -0.62 0.00 0.00 178.44 177.44 3jqj h GLU 43 N 0.29 0.20 -0.08 1.25 5.08 -1.15 -2.29 114.58 117.88 3jqj h GLU 43 Ca 0.25 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.57 3jqj h GLU 43 Cb 0.31 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.53 3jqj h GLU 43 CO -0.29 0.33 0.00 1.63 -1.00 0.00 0.00 179.01 179.68 3jqj n LYS 44 N -4.29 1.39 0.00 2.33 5.02 -0.62 -4.88 118.16 117.11 3jqj n LYS 44 Ca -0.01 -0.58 0.00 0.00 -2.02 0.00 0.00 58.31 55.70 3jqj n LYS 44 Cb 0.25 -1.36 0.00 0.00 -0.02 0.00 0.00 35.03 33.90 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 0.98 0.68 0.00 0.72 0.00 -0.86 -5.00 105.19 101.71 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 -1.27 0.21 0.46 -0.02 0.00 0.55 -3.55 105.19 101.57 3jqj n GLY 46 Ca 0.00 -2.26 0.09 0.00 0.00 0.00 0.00 46.02 43.85 3jqj n GLY 46 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 3jqj n VAL 47 N 0.00 0.00 0.00 1.61 3.14 -1.26 -4.61 118.33 117.20 3jqj n VAL 47 Ca 0.00 -0.35 0.00 0.00 -2.96 0.00 0.00 64.34 61.03 3jqj n VAL 47 Cb 0.00 1.24 0.00 0.00 -1.06 0.00 0.00 33.84 34.02 3jqj n VAL 47 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 3jqj n GLY 48 N 1.18 0.49 0.37 7.55 0.00 -1.26 -4.97 105.19 108.55 3jqj n GLY 48 Ca 0.08 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.20 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 1.06 0.00 1.61 5.02 -1.26 -5.08 118.16 119.51 3jqj n LYS 49 Ca 0.00 -0.75 0.00 0.00 -2.02 0.00 0.00 58.31 55.54 3jqj n LYS 49 Cb 0.00 -1.45 0.00 0.00 -0.02 0.00 0.00 35.03 33.56 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 1.40 0.21 3.60 0.72 0.00 -1.26 -4.99 105.19 104.87 3jqj n GLY 50 Ca 0.08 -2.30 -0.43 0.00 0.00 0.00 0.00 46.02 43.36 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 -0.19 5.89 0.19 1.61 -1.08 -1.23 -4.37 116.67 117.49 3jqj s ASP 51 Ca 0.00 1.46 -0.12 0.00 -0.52 0.00 0.00 52.55 53.36 3jqj s ASP 51 Cb 0.00 -2.52 0.22 0.00 -1.46 0.00 0.00 42.92 39.16 3jqj s ASP 51 CO 0.00 -1.69 1.70 -0.65 0.52 0.00 0.00 175.17 175.06 3jqj h PRO 52 N 12.94 0.20 -0.42 4.34 0.11 -1.88 -2.42 132.00 144.87 3jqj h PRO 52 Ca -0.35 -0.01 -0.15 0.00 0.11 0.00 0.00 66.00 65.60 3jqj h PRO 52 Cb 1.18 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 32.24 3jqj h PRO 52 CO 1.01 0.13 -0.32 -0.07 -0.21 0.00 0.00 178.00 178.54 3jqj h LEU 53 N 0.20 1.01 -0.22 2.35 3.38 -1.96 -2.02 115.31 118.06 3jqj h LEU 53 Ca 0.27 -0.44 -0.01 0.00 0.09 0.00 0.00 57.88 57.79 3jqj h LEU 53 Cb 0.39 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 3jqj h LEU 53 CO -0.38 1.24 0.11 0.58 0.09 0.00 0.00 178.44 180.08 3jqj h VAL 54 N 0.79 1.13 -0.55 1.22 2.07 -1.91 -0.90 116.25 118.11 3jqj h VAL 54 Ca 0.08 -0.35 -0.11 0.00 0.82 0.00 0.00 66.70 67.14 3jqj h VAL 54 Cb 0.92 0.96 -0.02 0.00 -1.52 0.00 0.00 31.29 31.63 3jqj h VAL 54 CO 0.09 0.12 -0.08 0.58 0.02 0.00 0.00 177.57 178.30 3jqj h VAL 55 N 0.23 1.27 -0.56 2.57 2.07 -1.45 -2.91 116.25 117.47 3jqj h VAL 55 Ca 0.08 -1.23 -0.10 0.00 0.82 0.00 0.00 66.70 66.27 3jqj h VAL 55 Cb 0.10 0.93 -0.02 0.00 -1.52 0.00 0.00 31.29 30.77 3jqj h VAL 55 CO -0.01 0.44 -0.02 0.00 0.02 0.00 0.00 177.57 177.99 3jqj h ALA 56 N 0.98 0.76 -0.49 1.67 0.00 -1.27 -1.12 119.26 119.80 3jqj h ALA 56 Ca 0.15 -0.31 0.02 0.00 0.00 0.00 0.00 54.91 54.77 3jqj h ALA 56 Cb 0.64 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 3jqj h ALA 56 CO 0.04 0.61 0.29 0.37 0.00 0.00 0.00 179.25 180.56 3jqj h GLN 57 N 0.89 0.56 -0.36 0.00 -0.00 -1.09 -0.09 115.11 115.02 3jqj h GLN 57 Ca 0.16 -0.03 -0.11 0.00 -0.00 0.00 0.00 58.65 58.66 3jqj h GLN 57 Cb 0.58 -0.13 -0.01 0.00 0.00 0.00 0.00 27.48 27.92 3jqj h GLN 57 CO 0.03 0.37 -0.24 -0.07 0.00 0.00 0.00 178.83 178.92 3jqj h LEU 58 N 0.58 0.73 -1.11 -2.39 3.38 -1.38 -2.70 115.31 112.42 3jqj h LEU 58 Ca 0.20 -0.27 -0.00 0.00 0.09 0.00 0.00 57.88 57.90 3jqj h LEU 58 Cb 0.02 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 40.53 3jqj h LEU 58 CO -0.09 0.95 0.51 0.00 0.09 0.00 0.00 178.44 179.90 3jqj h ALA 59 N 1.10 1.34 -0.50 1.53 0.00 -0.44 -1.68 119.26 120.61 3jqj h ALA 59 Ca 0.08 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 3jqj h ALA 59 Cb 0.74 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 3jqj h ALA 59 CO 0.06 0.58 0.19 0.78 0.00 0.00 0.00 179.25 180.86 3jqj h GLY 60 N 1.15 0.80 0.96 0.00 0.00 -0.72 0.18 103.07 105.43 3jqj h GLY 60 Ca 0.30 -0.44 -0.02 0.00 0.00 0.00 0.00 47.33 47.17 3jqj h GLY 60 CO -0.06 0.41 0.20 -2.22 0.00 0.00 0.00 176.54 174.87 3jqj h ILE 61 N 0.66 1.19 -0.60 2.60 2.04 -1.20 -1.61 117.51 120.59 3jqj h ILE 61 Ca 0.16 -0.56 -0.06 0.00 1.00 0.00 0.00 64.86 65.41 3jqj h ILE 61 Cb 0.20 0.75 -0.03 0.00 -0.74 0.00 0.00 36.82 37.00 3jqj h ILE 61 CO -0.01 0.21 0.15 -0.07 0.00 0.00 0.00 178.15 178.43 3jqj h LEU 62 N 0.56 0.87 -1.04 1.44 3.38 -1.11 -2.82 115.31 116.58 3jqj h LEU 62 Ca 0.15 -0.16 -0.08 0.00 0.09 0.00 0.00 57.88 57.88 3jqj h LEU 62 Cb 0.15 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.66 3jqj h LEU 62 CO -0.02 0.84 -0.16 0.00 0.09 0.00 0.00 178.44 179.19 3jqj h ALA 63 N 1.27 1.20 -0.81 1.53 0.00 -0.25 -2.57 119.26 119.63 3jqj h ALA 63 Ca 0.19 -0.29 -0.00 0.00 0.00 0.00 0.00 54.91 54.81 3jqj h ALA 63 Cb 0.31 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 17.93 3jqj h ALA 63 CO -0.00 0.51 0.50 0.00 0.00 0.00 0.00 179.25 180.26 3jqj h ALA 64 N 1.38 1.03 0.00 0.00 0.00 -1.04 -2.04 119.26 118.59 3jqj h ALA 64 Ca 0.08 -0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.83 3jqj h ALA 64 Cb 0.54 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 3jqj h ALA 64 CO 0.03 0.49 -0.36 0.87 0.00 0.00 0.00 179.25 180.29 3jqj h LYS 65 N 1.11 0.00 -0.10 0.00 1.57 -1.44 -3.03 116.57 114.68 3jqj h LYS 65 Ca 0.29 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.07 3jqj h LYS 65 Cb -0.05 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.26 3jqj h LYS 65 CO -0.06 0.36 0.00 1.63 -0.57 0.00 0.00 179.45 180.81 3jqj n LYS 66 N -3.82 1.86 -0.22 3.15 5.02 -0.86 -4.59 118.16 118.70 3jqj n LYS 66 Ca -0.01 -1.27 -0.01 0.00 -2.02 0.00 0.00 58.31 54.99 3jqj n LYS 66 Cb 0.43 -1.45 0.06 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 2.86 0.29 0.00 -0.18 2.02 -1.27 -0.29 112.91 116.35 3jqj h THR 67 Ca 0.00 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.18 3jqj h THR 67 Cb 0.62 0.29 -0.00 0.00 -1.74 0.00 0.00 68.15 67.31 3jqj h THR 67 CO 0.00 0.00 -0.01 0.00 0.37 0.00 0.00 175.52 175.88 3jqj h ALA 68 N 1.52 1.30 0.00 6.16 0.00 -1.85 -0.07 119.26 126.33 3jqj h ALA 68 Ca 0.30 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.20 3jqj h ALA 68 Cb 0.51 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.30 3jqj h ALA 68 CO -0.69 0.02 -0.29 0.22 0.00 0.00 0.00 179.25 178.50 3jqj h ASP 69 N 0.00 0.00 0.04 0.00 3.58 -1.39 -3.36 116.42 115.30 3jqj h ASP 69 Ca -0.00 -0.03 -0.37 0.00 0.42 0.00 0.00 57.03 57.05 3jqj h ASP 69 Cb 0.06 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.04 3jqj h ASP 69 CO 0.00 0.01 -2.35 0.18 -2.88 0.00 0.00 179.24 174.20 3jqj n LEU 70 N -2.71 1.68 -4.42 2.28 4.77 -0.18 -4.83 117.00 113.59 3jqj n LEU 70 Ca 0.03 -0.02 -0.43 0.00 -0.03 0.00 0.00 56.01 55.56 3jqj n LEU 70 Cb 0.50 -0.32 -0.09 0.00 -2.33 0.00 0.00 43.42 41.18 3jqj n LEU 70 CO 0.35 0.73 -0.03 -0.63 -1.33 0.00 0.00 177.39 176.47 3jqj s ILE 71 N -2.52 5.17 0.19 -0.08 -1.09 -0.38 -5.01 121.20 117.49 3jqj s ILE 71 Ca -0.22 -0.88 -0.19 0.00 -2.23 0.00 0.00 60.65 57.13 3jqj s ILE 71 Cb 0.08 -3.98 0.13 0.00 -1.58 0.00 0.00 42.46 37.10 3jqj s ILE 71 CO 0.72 -0.43 1.38 -2.65 -1.23 0.00 0.00 174.94 172.72 3jqj n PRO 72 N 5.16 -0.27 -0.17 2.79 -0.02 -1.26 -1.94 135.00 139.29 3jqj n PRO 72 Ca -0.12 1.36 0.11 0.00 -2.02 0.00 0.00 63.50 62.83 3jqj n PRO 72 Cb 0.45 -2.01 0.27 0.00 -0.02 0.00 0.00 33.50 32.19 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 -5.25 2.77 -4.77 2.45 4.77 -1.26 -4.96 117.00 110.76 3jqj n LEU 73 Ca 0.07 -1.23 -0.39 0.00 -0.03 0.00 0.00 56.01 54.43 3jqj n LEU 73 Cb 0.32 -0.23 -0.00 0.00 -2.33 0.00 0.00 43.42 41.18 3jqj n LEU 73 CO -0.13 0.61 0.92 0.00 -1.33 0.00 0.00 177.39 177.46 3jqj s HIS 75 N -1.34 3.63 0.15 0.00 3.76 -1.26 -4.88 115.29 115.35 3jqj s HIS 75 Ca 0.59 1.54 -0.30 0.00 -0.15 0.00 0.00 55.06 56.74 3jqj s HIS 75 Cb -0.35 -3.01 -0.07 0.00 1.11 0.00 0.00 32.58 30.26 3jqj s HIS 75 CO 0.44 0.03 1.07 -2.14 -0.85 0.00 0.00 174.74 173.29 3jqj s PRO 76 N 0.91 4.61 -0.11 8.40 0.02 -1.26 -4.82 135.00 142.75 3jqj s PRO 76 Ca 0.47 1.65 -0.29 0.00 0.02 0.00 0.00 61.00 62.85 3jqj s PRO 76 Cb -0.20 -3.31 0.07 0.00 0.02 0.00 0.00 34.50 31.08 3jqj s PRO 76 CO 0.25 0.08 0.68 -0.48 -0.33 0.00 0.00 177.00 177.20 3jqj s LEU 77 N -0.12 -0.65 0.30 -5.54 0.05 -1.26 -5.14 118.68 106.31 3jqj s LEU 77 Ca 0.50 0.90 -0.29 0.00 0.05 0.00 0.00 54.13 55.29 3jqj s LEU 77 Cb -0.28 2.49 -0.10 0.00 -2.05 0.00 0.00 46.19 46.26 3jqj s LEU 77 CO 0.33 -0.51 1.30 -2.16 -0.55 0.00 0.00 176.35 174.76 3jqj s PRO 78 N -0.77 4.37 -0.15 1.48 0.04 -1.26 -5.00 135.00 133.71 3jqj s PRO 78 Ca -0.08 2.17 -0.06 0.00 0.04 0.00 0.00 61.00 63.07 3jqj s PRO 78 Cb -0.01 -3.10 -0.04 0.00 0.04 0.00 0.00 34.50 31.39 3jqj s PRO 78 CO 0.07 -0.19 0.06 -0.51 0.04 0.00 0.00 177.00 176.47 3jqj s LEU 79 N -1.39 3.84 0.01 -3.56 1.43 -1.26 -4.63 118.68 113.11 3jqj s LEU 79 Ca 0.51 0.16 0.22 0.00 -1.03 0.00 0.00 54.13 53.98 3jqj s LEU 79 Cb -0.39 -1.94 -0.22 0.00 0.03 0.00 0.00 46.19 43.67 3jqj s LEU 79 CO 0.49 0.27 0.71 0.35 0.23 0.00 0.00 176.35 178.40 3jqj n THR 80 N 2.91 0.07 -3.69 5.49 -2.24 -0.54 -4.95 114.28 111.33 3jqj n THR 80 Ca -0.18 -0.34 -0.11 0.00 -2.27 0.00 0.00 64.05 61.15 3jqj n THR 80 Cb 0.53 0.24 -0.09 0.00 -2.10 0.00 0.00 70.33 68.91 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 -4.01 -0.40 -0.08 3.38 0.00 -1.05 -4.96 107.32 100.21 3jqj s GLY 81 Ca -0.02 1.63 -0.03 0.00 0.00 0.00 0.00 44.72 46.30 3jqj s GLY 81 CO 0.87 1.60 0.16 0.14 0.00 0.00 0.00 173.10 175.87 3jqj s VAL 82 N 0.92 -0.23 -0.05 1.40 1.01 -1.26 -0.57 120.40 121.61 3jqj s VAL 82 Ca -0.05 0.33 0.03 0.00 0.00 0.00 0.00 61.98 62.29 3jqj s VAL 82 Cb -0.06 -0.29 0.00 0.00 0.00 0.00 0.00 36.38 36.04 3jqj s VAL 82 CO -0.08 0.14 -0.14 -0.70 0.00 0.00 0.00 175.10 174.32 3jqj s GLU 83 N 2.13 1.58 -0.03 2.72 2.56 -0.08 -5.00 118.70 122.58 3jqj s GLU 83 Ca 0.01 -0.47 0.01 0.00 0.00 0.00 0.00 54.97 54.53 3jqj s GLU 83 Cb -0.12 -1.36 0.01 0.00 2.00 0.00 0.00 34.13 34.67 3jqj s GLU 83 CO -0.06 0.13 -0.05 0.08 -0.56 0.00 0.00 175.26 174.80 3jqj s VAL 84 N 0.31 0.52 -0.08 3.70 1.01 -1.26 -0.85 120.40 123.75 3jqj s VAL 84 Ca -0.08 -0.18 0.02 0.00 0.00 0.00 0.00 61.98 61.74 3jqj s VAL 84 Cb -0.13 -0.50 0.01 0.00 0.00 0.00 0.00 36.38 35.76 3jqj s VAL 84 CO 0.02 0.19 -0.13 -0.60 0.00 0.00 0.00 175.10 174.59 3jqj s ARG 85 N 0.48 1.89 -0.19 2.72 3.52 0.68 -4.98 118.95 123.07 3jqj s ARG 85 Ca -0.06 -0.46 0.01 0.00 -0.13 0.00 0.00 55.73 55.09 3jqj s ARG 85 Cb -0.10 -1.60 0.03 0.00 -1.56 0.00 0.00 34.95 31.72 3jqj s ARG 85 CO 0.00 -0.02 -0.16 0.08 -0.81 0.00 0.00 175.30 174.39 3jqj s VAL 86 N 0.85 1.92 0.04 7.11 1.01 -1.26 -1.08 120.40 129.00 3jqj s VAL 86 Ca -0.10 -1.00 0.05 0.00 0.00 0.00 0.00 61.98 60.93 3jqj s VAL 86 Cb -0.15 -1.83 -0.02 0.00 0.00 0.00 0.00 36.38 34.38 3jqj s VAL 86 CO 0.01 0.39 -0.14 -1.83 0.00 0.00 0.00 175.10 173.53 3jqj s GLU 87 N 1.31 0.90 -0.21 2.72 -1.05 0.24 -4.98 118.70 117.64 3jqj s GLU 87 Ca 0.02 -0.78 -0.15 0.00 -0.15 0.00 0.00 54.97 53.91 3jqj s GLU 87 Cb -0.14 -0.91 -0.04 0.00 -0.44 0.00 0.00 34.13 32.60 3jqj s GLU 87 CO -0.11 0.22 0.35 -1.17 0.95 0.00 0.00 175.26 175.51 3jqj s LEU 88 N -1.22 4.14 -0.96 1.83 0.20 -1.26 -0.02 118.68 121.40 3jqj s LEU 88 Ca 0.01 0.43 -0.04 0.00 0.69 0.00 0.00 54.13 55.22 3jqj s LEU 88 Cb -0.08 -2.44 0.24 0.00 -0.43 0.00 0.00 46.19 43.48 3jqj s LEU 88 CO 0.01 -0.06 0.88 -0.76 -0.29 0.00 0.00 176.35 176.14 3jqj s LEU 89 N 1.29 5.83 0.07 -0.68 1.43 0.87 -4.97 118.68 122.53 3jqj s LEU 89 Ca 0.17 -3.64 -0.17 0.00 -1.03 0.00 0.00 54.13 49.45 3jqj s LEU 89 Cb -0.15 -2.01 -0.05 0.00 0.03 0.00 0.00 46.19 44.01 3jqj s LEU 89 CO 0.07 -0.23 1.29 0.50 0.23 0.00 0.00 176.35 178.21 3jqj h LYS 90 N 6.29 -0.16 -0.95 1.70 3.64 -1.95 -1.58 116.57 123.56 3jqj h LYS 90 Ca 0.16 0.01 0.22 0.00 -1.27 0.00 0.00 60.65 59.77 3jqj h LYS 90 Cb 0.84 0.04 -0.07 0.00 -0.41 0.00 0.00 32.23 32.62 3jqj h LYS 90 CO 0.90 -0.10 0.63 0.00 -2.27 0.00 0.00 179.45 178.61 3jqj h ALA 91 N -0.53 2.22 -0.00 5.00 0.00 -1.95 0.34 119.26 124.34 3jqj h ALA 91 Ca 0.05 0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.99 3jqj h ALA 91 Cb 0.29 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.07 3jqj h ALA 91 CO -0.36 -0.54 -0.14 0.39 0.00 0.00 0.00 179.25 178.60 3jqj n GLU 92 N -4.54 0.22 -3.77 0.00 1.02 -0.86 -4.93 120.64 107.77 3jqj n GLU 92 Ca 0.21 -0.06 -0.25 0.00 -0.02 0.00 0.00 57.16 57.04 3jqj n GLU 92 Cb 0.76 -1.50 0.04 0.00 -0.02 0.00 0.00 31.44 30.71 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 -1.34 -5.59 -4.09 3.49 5.02 0.12 -4.85 118.16 110.91 3jqj n LYS 93 Ca 0.09 0.64 -0.14 0.00 -2.02 0.00 0.00 58.31 56.89 3jqj n LYS 93 Cb 0.31 -5.42 -0.12 0.00 -0.02 0.00 0.00 35.03 29.78 3jqj n LYS 93 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3jqj s ARG 94 N -6.27 0.51 -0.14 1.97 0.52 -1.02 -0.24 118.95 114.29 3jqj s ARG 94 Ca 0.35 -0.63 -0.02 0.00 -0.52 0.00 0.00 55.73 54.91 3jqj s ARG 94 Cb -0.17 -0.33 -0.02 0.00 0.52 0.00 0.00 34.95 34.95 3jqj s ARG 94 CO 0.81 0.07 -0.08 0.08 0.02 0.00 0.00 175.30 176.19 3jqj s VAL 95 N -1.09 3.48 -0.07 3.52 1.01 -0.65 -0.09 120.40 126.51 3jqj s VAL 95 Ca -0.07 -0.51 0.02 0.00 0.00 0.00 0.00 61.98 61.42 3jqj s VAL 95 Cb -0.08 -2.49 -0.03 0.00 0.00 0.00 0.00 36.38 33.78 3jqj s VAL 95 CO 0.00 0.51 -0.10 -0.60 0.00 0.00 0.00 175.10 174.91 3jqj s ARG 96 N 0.31 2.74 -0.04 2.72 3.52 0.98 -1.43 118.95 127.75 3jqj s ARG 96 Ca -0.07 -0.62 0.05 0.00 -0.13 0.00 0.00 55.73 54.96 3jqj s ARG 96 Cb -0.15 -2.52 -0.01 0.00 -1.56 0.00 0.00 34.95 30.71 3jqj s ARG 96 CO 0.04 0.60 -0.19 0.42 -0.81 0.00 0.00 175.30 175.36 3jqj s ILE 97 N -0.64 1.55 0.00 4.11 1.01 0.15 -0.59 121.20 126.78 3jqj s ILE 97 Ca 0.10 -0.79 0.02 0.00 0.00 0.00 0.00 60.65 59.98 3jqj s ILE 97 Cb -0.11 -1.32 -0.01 0.00 0.01 0.00 0.00 42.46 41.03 3jqj s ILE 97 CO 0.01 0.44 -0.07 -0.70 0.00 0.00 0.00 174.94 174.62 3jqj s GLU 98 N -0.06 0.57 -0.03 2.79 2.12 -0.24 -0.51 118.70 123.34 3jqj s GLU 98 Ca -0.02 -0.33 -0.02 0.00 0.36 0.00 0.00 54.97 54.96 3jqj s GLU 98 Cb -0.11 -0.53 0.01 0.00 0.26 0.00 0.00 34.13 33.76 3jqj s GLU 98 CO 0.02 0.14 0.06 0.00 -0.54 0.00 0.00 175.26 174.94 3jqj s ALA 99 N -0.34 -0.12 -0.07 6.30 0.00 -0.66 -0.23 121.76 126.64 3jqj s ALA 99 Ca 0.01 0.25 0.04 0.00 0.00 0.00 0.00 51.96 52.26 3jqj s ALA 99 Cb -0.04 -0.16 0.00 0.00 0.00 0.00 0.00 23.12 22.92 3jqj s ALA 99 CO -0.00 -0.06 -0.19 0.99 0.00 0.00 0.00 175.76 176.50 3jqj s THR 100 N 0.34 1.64 0.03 0.00 2.01 -0.03 -1.67 115.64 117.96 3jqj s THR 100 Ca -0.03 -0.80 0.06 0.00 0.31 0.00 0.00 61.69 61.24 3jqj s THR 100 Cb -0.04 -1.42 -0.02 0.00 0.01 0.00 0.00 72.50 71.03 3jqj s THR 100 CO -0.01 0.47 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.52 3jqj s VAL 101 N 0.28 1.42 0.10 3.82 1.01 -0.47 -0.90 120.40 125.66 3jqj s VAL 101 Ca -0.12 -1.04 0.02 0.00 0.00 0.00 0.00 61.98 60.84 3jqj s VAL 101 Cb -0.15 -1.24 -0.04 0.00 0.00 0.00 0.00 36.38 34.95 3jqj s VAL 101 CO 0.05 0.17 -0.07 -0.54 0.00 0.00 0.00 175.10 174.71 3jqj s LYS 102 N -1.01 0.85 -0.04 2.72 1.02 0.26 -2.04 119.74 121.51 3jqj s LYS 102 Ca 0.05 -1.33 -0.16 0.00 0.02 0.00 0.00 55.97 54.55 3jqj s LYS 102 Cb -0.08 -0.25 0.05 0.00 -0.52 0.00 0.00 37.83 37.03 3jqj s LYS 102 CO 0.01 -0.01 0.72 -2.37 -0.92 0.00 0.00 175.35 172.78 3jqj n THR 103 N -0.02 0.00 -3.78 2.17 5.66 -0.69 -1.47 114.28 116.15 3jqj n THR 103 Ca -0.12 -0.03 -0.28 0.00 -3.05 0.00 0.00 64.05 60.56 3jqj n THR 103 Cb 0.61 0.28 -0.16 0.00 -1.55 0.00 0.00 70.33 69.51 3jqj n THR 103 CO 0.00 0.00 0.00 -0.54 -3.05 0.00 0.00 175.07 171.48 3jqj s LYS 104 N -2.00 0.87 0.03 1.09 1.02 -1.26 -0.45 119.74 119.03 3jqj s LYS 104 Ca 0.17 -0.60 -0.01 0.00 0.02 0.00 0.00 55.97 55.55 3jqj s LYS 104 Cb -0.00 -2.20 0.00 0.00 -0.52 0.00 0.00 37.83 35.11 3jqj s LYS 104 CO -0.01 -0.66 0.05 0.00 -0.92 0.00 0.00 175.35 173.81 3jqj n ALA 105 N 4.95 -0.08 0.90 5.17 0.00 -0.81 -4.85 120.51 125.78 3jqj n ALA 105 Ca -0.09 -0.11 0.12 0.00 0.00 0.00 0.00 53.44 53.36 3jqj n ALA 105 Cb 0.46 0.09 0.12 0.00 0.00 0.00 0.00 19.45 20.12 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 -0.04 2.36 -4.11 0.00 4.71 -1.26 -1.56 120.64 120.72 3jqj n GLU 106 Ca -0.00 -1.98 -0.09 0.00 -0.01 0.00 0.00 57.16 55.07 3jqj n GLU 106 Cb 0.05 -1.47 -0.10 0.00 -1.01 0.00 0.00 31.44 28.91 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 -1.92 0.13 0.78 2.62 -4.23 -1.26 -4.97 115.64 106.79 3jqj s THR 107 Ca 0.30 -1.83 -0.12 0.00 -1.18 0.00 0.00 61.69 58.86 3jqj s THR 107 Cb 0.20 -1.90 0.07 0.00 1.34 0.00 0.00 72.50 72.21 3jqj s THR 107 CO 0.30 -0.57 1.16 -0.83 -0.54 0.00 0.00 174.62 174.14 3jqj s GLY 108 N -3.01 1.60 -0.27 3.99 0.00 -1.26 -4.94 107.32 103.44 3jqj s GLY 108 Ca 0.19 -0.60 0.09 0.00 0.00 0.00 0.00 44.72 44.41 3jqj s GLY 108 CO -0.01 -0.14 1.34 3.33 0.00 0.00 0.00 173.10 177.62 3jqj n VAL 109 N -3.24 2.44 -0.27 1.40 0.24 -1.26 -4.73 118.33 112.91 3jqj n VAL 109 Ca 0.08 -3.16 -0.04 0.00 -2.04 0.00 0.00 64.34 59.18 3jqj n VAL 109 Cb 0.60 -0.41 0.07 0.00 -1.47 0.00 0.00 33.84 32.64 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 1.17 0.95 -0.44 7.34 3.07 -1.93 -2.88 114.58 121.86 3jqj h GLU 110 Ca 0.16 -0.06 0.00 0.00 -0.50 0.00 0.00 59.36 58.96 3jqj h GLU 110 Cb 1.34 -0.21 -0.02 0.00 -0.84 0.00 0.00 28.75 29.01 3jqj h GLU 110 CO 0.30 0.63 0.28 0.52 -1.40 0.00 0.00 179.01 179.34 3jqj h MET 111 N 0.98 0.60 -0.94 2.33 2.86 -1.99 -1.31 114.93 117.45 3jqj h MET 111 Ca 0.29 -0.05 0.09 0.00 -2.06 0.00 0.00 59.70 57.97 3jqj h MET 111 Cb -0.06 -0.13 -0.07 0.00 0.06 0.00 0.00 31.60 31.39 3jqj h MET 111 CO -0.08 0.42 0.58 0.93 1.06 0.00 0.00 176.91 179.82 3jqj h GLU 112 N 0.60 0.97 -0.25 1.72 3.07 -1.83 0.32 114.58 119.18 3jqj h GLU 112 Ca 0.16 -0.06 -0.13 0.00 -0.50 0.00 0.00 59.36 58.84 3jqj h GLU 112 Cb -0.03 -0.22 -0.00 0.00 -0.84 0.00 0.00 28.75 27.65 3jqj h GLU 112 CO -0.03 0.64 -0.34 0.00 -1.40 0.00 0.00 179.01 177.88 3jqj h ALA 113 N 1.47 0.38 -0.30 3.43 0.00 -1.31 -1.40 119.26 121.53 3jqj h ALA 113 Ca 0.44 -0.43 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 3jqj h ALA 113 Cb 0.32 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 3jqj h ALA 113 CO -0.22 0.43 0.12 0.52 0.00 0.00 0.00 179.25 180.11 3jqj h MET 114 N 0.39 0.44 -0.54 0.00 2.86 -0.60 -2.53 114.93 114.95 3jqj h MET 114 Ca 0.03 -0.08 -0.04 0.00 -2.06 0.00 0.00 59.70 57.55 3jqj h MET 114 Cb 0.93 -0.07 -0.02 0.00 0.06 0.00 0.00 31.60 32.49 3jqj h MET 114 CO 0.08 0.45 0.17 1.15 1.06 0.00 0.00 176.91 179.82 3jqj h THR 115 N 0.33 1.23 -0.67 2.22 2.02 -0.39 -0.98 112.91 116.67 3jqj h THR 115 Ca 0.10 -0.79 0.06 0.00 0.77 0.00 0.00 66.41 66.55 3jqj h THR 115 Cb 0.17 0.73 -0.06 0.00 -1.74 0.00 0.00 68.15 67.26 3jqj h THR 115 CO -0.01 0.29 0.38 0.00 0.37 0.00 0.00 175.52 176.55 3jqj h ALA 116 N 1.03 0.90 -0.31 6.16 0.00 -1.16 -0.49 119.26 125.40 3jqj h ALA 116 Ca 0.17 0.02 -0.10 0.00 0.00 0.00 0.00 54.91 55.00 3jqj h ALA 116 Cb 0.28 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 3jqj h ALA 116 CO -0.01 0.05 -0.19 0.00 0.00 0.00 0.00 179.25 179.11 3jqj h ALA 118 N 0.74 0.24 -0.40 0.00 0.00 -0.79 -1.13 119.26 117.93 3jqj h ALA 118 Ca 0.06 -0.06 -0.11 0.00 0.00 0.00 0.00 54.91 54.80 3jqj h ALA 118 Cb 0.74 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.43 3jqj h ALA 118 CO 0.05 -0.22 -0.19 0.28 0.00 0.00 0.00 179.25 179.18 3jqj h VAL 119 N 0.20 1.27 -0.89 0.00 2.07 -1.14 0.18 116.25 117.93 3jqj h VAL 119 Ca 0.07 -1.27 -0.00 0.00 0.82 0.00 0.00 66.70 66.31 3jqj h VAL 119 Cb 0.07 1.16 -0.04 0.00 -1.52 0.00 0.00 31.29 30.96 3jqj h VAL 119 CO -0.01 0.43 0.54 0.00 0.02 0.00 0.00 177.57 178.55 3jqj h ALA 120 N 1.12 1.13 -0.41 1.67 0.00 -1.22 0.99 119.26 122.53 3jqj h ALA 120 Ca 0.10 -0.09 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 3jqj h ALA 120 Cb 0.68 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 3jqj h ALA 120 CO 0.05 0.58 0.05 0.00 0.00 0.00 0.00 179.25 179.93 3jqj h ALA 121 N 1.30 0.55 -0.70 0.00 0.00 -0.62 -1.11 119.26 118.68 3jqj h ALA 121 Ca 0.32 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.99 3jqj h ALA 121 Cb -0.06 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.54 3jqj h ALA 121 CO -0.06 0.29 0.41 -0.07 0.00 0.00 0.00 179.25 179.82 3jqj h LEU 122 N 0.55 0.83 -0.61 0.00 3.38 -0.39 -1.43 115.31 117.64 3jqj h LEU 122 Ca 0.12 -0.05 -0.14 0.00 0.09 0.00 0.00 57.88 57.91 3jqj h LEU 122 Cb 0.40 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 3jqj h LEU 122 CO 0.01 0.64 -0.36 0.74 0.09 0.00 0.00 178.44 179.57 3jqj h THR 123 N 0.96 1.29 -0.73 0.22 2.02 -0.40 -0.38 112.91 115.89 3jqj h THR 123 Ca 0.25 -1.52 -0.00 0.00 0.77 0.00 0.00 66.41 65.91 3jqj h THR 123 Cb -0.03 1.44 -0.04 0.00 -1.74 0.00 0.00 68.15 67.78 3jqj h THR 123 CO -0.05 0.49 0.45 0.58 0.37 0.00 0.00 175.52 177.36 3jqj h VAL 124 N 0.58 1.21 -0.36 3.16 2.07 -0.53 0.75 116.25 123.12 3jqj h VAL 124 Ca 0.06 -0.44 -0.00 0.00 0.82 0.00 0.00 66.70 67.13 3jqj h VAL 124 Cb 0.88 0.17 -0.02 0.00 -1.52 0.00 0.00 31.29 30.81 3jqj h VAL 124 CO 0.08 0.21 0.22 0.22 0.02 0.00 0.00 177.57 178.32 3jqj h TYR 125 N 1.00 0.48 -0.89 1.57 3.20 -0.86 -1.95 116.97 119.51 3jqj h TYR 125 Ca 0.26 0.00 -0.01 0.00 3.14 0.00 0.00 58.73 62.13 3jqj h TYR 125 Cb -0.05 -0.16 -0.04 0.00 1.54 0.00 0.00 36.73 38.02 3jqj h TYR 125 CO -0.01 0.34 0.53 0.22 -1.64 0.00 0.00 178.16 177.60 3jqj h ASP 126 N 0.48 1.08 0.94 -2.11 3.58 -0.39 0.69 116.42 120.69 3jqj h ASP 126 Ca 0.13 -0.07 0.00 0.00 0.42 0.00 0.00 57.03 57.51 3jqj h ASP 126 Cb -0.00 -0.27 0.00 0.00 1.72 0.00 0.00 39.33 40.77 3jqj h ASP 126 CO -0.03 0.83 0.00 0.23 -2.88 0.00 0.00 179.24 177.40 3jqj n MET 127 N -4.36 0.19 0.00 0.28 2.81 0.20 -3.89 117.12 112.35 3jqj n MET 127 Ca 0.10 0.33 0.00 0.00 -1.81 0.00 0.00 57.70 56.32 3jqj n MET 127 Cb 0.07 -1.81 0.00 0.00 -0.71 0.00 0.00 33.22 30.77 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 -2.15 0.00 0.20 4.03 4.77 -0.77 -4.28 117.00 118.79 3jqj n LEU 128 Ca 0.03 -0.30 0.18 0.00 -0.03 0.00 0.00 56.01 55.90 3jqj n LEU 128 Cb 0.29 0.00 0.82 0.00 -2.33 0.00 0.00 43.42 42.19 3jqj n LEU 128 CO 0.23 0.00 1.16 0.07 -1.33 0.00 0.00 177.39 177.52 3jqj h LYS 129 N 0.00 0.00 0.00 3.23 2.10 0.27 0.32 116.57 122.49 3jqj h LYS 129 Ca 0.00 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.64 3jqj h LYS 129 Cb 0.00 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.33 3jqj h LYS 129 CO 0.00 0.00 -0.03 0.00 -2.00 0.00 0.00 179.45 177.42 3jqj h ALA 130 N 1.59 1.91 0.21 0.07 0.00 -1.83 -2.26 119.26 118.95 3jqj h ALA 130 Ca 0.11 -0.03 -0.33 0.00 0.00 0.00 0.00 54.91 54.66 3jqj h ALA 130 Cb 0.73 -0.00 0.02 0.00 0.00 0.00 0.00 17.79 18.53 3jqj h ALA 130 CO -0.00 0.04 -1.53 0.00 0.00 0.00 0.00 179.25 177.75 3jqj h ALA 131 N 1.97 -0.01 -2.30 0.00 0.00 -0.73 -3.46 119.26 114.73 3jqj h ALA 131 Ca -0.00 -0.98 -0.09 0.00 0.00 0.00 0.00 54.91 53.84 3jqj h ALA 131 Cb 0.05 0.31 -0.27 0.00 0.00 0.00 0.00 17.79 17.88 3jqj h ALA 131 CO 0.00 0.81 -0.38 -1.12 0.00 0.00 0.00 179.25 178.56 3jqj s SER 132 N -7.38 -0.22 0.39 0.00 0.01 -0.86 -4.74 113.70 100.90 3jqj s SER 132 Ca -0.13 0.84 0.27 0.00 1.31 0.00 0.00 55.95 58.24 3jqj s SER 132 Cb 0.04 1.36 0.86 0.00 0.21 0.00 0.00 66.02 68.49 3jqj s SER 132 CO 0.89 -0.25 1.77 0.11 0.41 0.00 0.00 173.24 176.17 3jqj h LYS 133 N 8.16 0.00 -0.06 12.44 1.57 -1.86 -3.23 116.57 133.59 3jqj h LYS 133 Ca -0.17 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.61 3jqj h LYS 133 Cb 1.12 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.43 3jqj h LYS 133 CO 0.16 0.00 0.00 0.41 -0.57 0.00 0.00 179.45 179.45 3jqj n GLY 134 N 0.64 -0.50 3.65 3.86 0.00 -1.26 -4.93 105.19 106.65 3jqj n GLY 134 Ca 0.03 -0.24 -0.43 0.00 0.00 0.00 0.00 46.02 45.38 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 -0.36 2.78 -4.26 0.99 4.77 -1.22 -4.98 117.00 114.72 3jqj n LEU 135 Ca 0.15 1.18 -0.29 0.00 -0.03 0.00 0.00 56.01 57.03 3jqj n LEU 135 Cb 0.17 -1.40 -0.16 0.00 -2.33 0.00 0.00 43.42 39.71 3jqj n LEU 135 CO 0.12 -0.94 -0.55 -0.69 -1.33 0.00 0.00 177.39 174.00 3jqj s VAL 136 N -1.10 1.81 -0.76 4.08 1.01 -1.21 -5.00 120.40 119.24 3jqj s VAL 136 Ca 0.57 -0.98 -0.18 0.00 0.00 0.00 0.00 61.98 61.39 3jqj s VAL 136 Cb -0.62 -1.51 0.13 0.00 0.00 0.00 0.00 36.38 34.38 3jqj s VAL 136 CO 0.61 0.51 0.89 -0.63 0.00 0.00 0.00 175.10 176.48 3jqj s ILE 137 N -0.53 4.87 0.09 2.22 1.01 -1.26 -0.01 121.20 127.59 3jqj s ILE 137 Ca 0.09 -1.39 -0.23 0.00 0.00 0.00 0.00 60.65 59.11 3jqj s ILE 137 Cb -0.09 -4.61 -0.15 0.00 0.01 0.00 0.00 42.46 37.62 3jqj s ILE 137 CO -0.01 -1.28 1.74 0.77 0.00 0.00 0.00 174.94 176.16 3jqj h SER 138 N 8.86 -0.01 -5.14 3.58 4.64 -1.84 -3.47 113.55 120.17 3jqj h SER 138 Ca -0.06 -0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.18 3jqj h SER 138 Cb 1.05 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.01 3jqj h SER 138 CO 1.05 -0.01 -0.30 -1.10 -0.87 0.00 0.00 176.83 175.61 3jqj s GLN 139 N -6.18 0.91 -0.17 4.77 -0.21 -1.26 -5.01 119.66 112.51 3jqj s GLN 139 Ca -0.13 -0.91 -0.04 0.00 0.02 0.00 0.00 55.36 54.30 3jqj s GLN 139 Cb 0.06 0.37 0.09 0.00 1.00 0.00 0.00 33.01 34.53 3jqj s GLN 139 CO 0.66 -0.31 0.28 0.08 -2.12 0.00 0.00 175.29 173.88 3jqj s VAL 140 N -3.85 -0.44 0.05 1.09 1.01 -1.26 -1.89 120.40 115.11 3jqj s VAL 140 Ca 0.05 0.11 -0.12 0.00 0.00 0.00 0.00 61.98 62.02 3jqj s VAL 140 Cb 0.04 -0.59 0.01 0.00 0.00 0.00 0.00 36.38 35.85 3jqj s VAL 140 CO -0.11 -0.01 0.25 0.00 0.00 0.00 0.00 175.10 175.23 3jqj s ARG 141 N 2.43 0.78 0.35 2.72 1.70 -0.51 -4.99 118.95 121.43 3jqj s ARG 141 Ca 0.04 -0.61 -0.25 0.00 -0.47 0.00 0.00 55.73 54.45 3jqj s ARG 141 Cb -0.14 0.33 -0.10 0.00 -0.57 0.00 0.00 34.95 34.47 3jqj s ARG 141 CO -0.11 -0.24 0.94 -1.17 -1.08 0.00 0.00 175.30 173.64 3jqj s LEU 142 N -2.19 4.23 -0.04 -1.89 2.96 -1.26 -1.01 118.68 119.47 3jqj s LEU 142 Ca -0.04 1.79 0.02 0.00 -0.22 0.00 0.00 54.13 55.69 3jqj s LEU 142 Cb -0.00 -4.15 -0.04 0.00 0.50 0.00 0.00 46.19 42.50 3jqj s LEU 142 CO -0.05 -0.14 -0.01 0.18 -1.32 0.00 0.00 176.35 175.01 3jqj n LEU 143 N 0.24 1.24 -3.48 -0.68 4.77 0.13 -4.62 117.00 114.60 3jqj n LEU 143 Ca 0.03 -0.01 -0.15 0.00 -0.03 0.00 0.00 56.01 55.85 3jqj n LEU 143 Cb 0.51 -0.02 -0.04 0.00 -2.33 0.00 0.00 43.42 41.54 3jqj n LEU 143 CO 0.42 0.30 0.42 -2.28 -1.33 0.00 0.00 177.39 174.92 3jqj s HIS 144 N -2.10 -0.60 -0.19 -1.77 5.04 -0.79 -1.41 115.29 113.47 3jqj s HIS 144 Ca -0.04 0.78 -0.28 0.00 -1.54 0.00 0.00 55.06 53.99 3jqj s HIS 144 Cb 0.01 0.47 0.08 0.00 0.04 0.00 0.00 32.58 33.19 3jqj s HIS 144 CO 0.14 -0.71 0.78 -1.59 -2.34 0.00 0.00 174.74 171.03 3jqj s LYS 145 N -2.28 0.84 0.13 2.88 0.00 -0.85 -0.29 119.74 120.16 3jqj s LYS 145 Ca -0.06 0.60 -0.06 0.00 0.00 0.00 0.00 55.97 56.45 3jqj s LYS 145 Cb -0.00 0.40 -0.02 0.00 0.00 0.00 0.00 37.83 38.21 3jqj s LYS 145 CO 0.00 -0.18 0.18 0.00 0.00 0.00 0.00 175.35 175.35 3jqj s ALA 146 N -0.33 0.23 0.00 0.59 0.00 -0.45 -1.39 121.76 120.41 3jqj s ALA 146 Ca -0.03 -1.02 0.00 0.00 0.00 0.00 0.00 51.96 50.90 3jqj s ALA 146 Cb -0.03 0.74 0.00 0.00 0.00 0.00 0.00 23.12 23.84 3jqj s ALA 146 CO 0.03 -0.56 0.00 0.41 0.00 0.00 0.00 175.76 175.64 3jqj n GLY 147 N -0.13 2.52 6.51 0.00 0.00 -1.25 -2.51 105.19 110.34 3jqj n GLY 147 Ca -0.09 -1.94 0.00 0.00 0.00 0.00 0.00 46.02 43.99 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 0.94 -1.85 0.10 -0.02 0.00 -1.26 -4.06 105.19 99.03 3jqj n GLY 148 Ca 0.00 -1.43 -0.14 0.00 0.00 0.00 0.00 46.02 44.45 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 0.21 0.00 1.61 1.57 -1.97 -3.33 116.57 114.66 3jqj h LYS 149 Ca 0.00 -0.36 0.00 0.00 -1.87 0.00 0.00 60.65 58.42 3jqj h LYS 149 Cb 0.00 0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.44 3jqj h LYS 149 CO 0.00 1.14 0.00 -1.13 -0.57 0.00 0.00 179.45 178.89 3jqj n SER 150 N -3.47 0.00 0.00 0.86 3.41 -1.26 -4.99 113.62 108.16 3jqj n SER 150 Ca -0.08 -1.04 0.00 0.00 -0.26 0.00 0.00 58.87 57.49 3jqj n SER 150 Cb 1.01 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.96 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 0.39 1.41 3.88 5.00 0.00 -1.25 -4.83 105.19 109.79 3jqj n GLY 151 Ca 0.11 -0.60 -0.32 0.00 0.00 0.00 0.00 46.02 45.21 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 3.76 -0.00 1.61 2.12 -1.26 -3.80 118.70 121.13 3jqj s GLU 152 Ca 0.00 0.18 0.00 0.00 0.36 0.00 0.00 54.97 55.51 3jqj s GLU 152 Cb 0.00 -2.71 0.00 0.00 0.26 0.00 0.00 34.13 31.68 3jqj s GLU 152 CO 0.00 0.37 -0.00 -0.46 -0.54 0.00 0.00 175.26 174.63 3jqj s TRP 153 N -1.76 0.02 -0.01 5.30 -0.00 -0.49 -5.01 118.94 117.00 3jqj s TRP 153 Ca 0.45 0.00 -0.01 0.00 -0.00 0.00 0.00 56.10 56.55 3jqj s TRP 153 Cb -0.12 -0.03 -0.00 0.00 -0.00 0.00 0.00 33.47 33.32 3jqj s TRP 153 CO 0.22 -0.01 0.02 1.03 -0.00 0.00 0.00 176.95 178.22 3jqj s ARG 154 N 0.07 0.07 0.62 5.86 0.52 -1.26 -2.02 118.95 122.82 3jqj s ARG 154 Ca -0.01 -0.05 -0.18 0.00 -0.52 0.00 0.00 55.73 54.98 3jqj s ARG 154 Cb -0.01 0.03 -0.02 0.00 0.52 0.00 0.00 34.95 35.47 3jqj s ARG 154 CO -0.00 -0.01 1.21 0.50 0.02 0.00 0.00 175.30 177.02 3jqj s ARG 155 N -0.19 2.80 0.00 3.54 3.52 -0.50 -5.00 118.95 123.12 3jqj s ARG 155 Ca -0.02 1.81 0.00 0.00 -0.13 0.00 0.00 55.73 57.39 3jqj s ARG 155 Cb -0.02 -1.91 0.00 0.00 -1.56 0.00 0.00 34.95 31.47 3jqj s ARG 155 CO -0.00 -1.34 0.48 0.39 -0.81 0.00 0.00 175.30 174.03