#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 3.28 -0.20 2.89 0.02 -1.26 -5.05 135.00 134.68 3jqj s PRO 11 Ca 0.00 2.06 -0.28 0.00 0.02 0.00 0.00 61.00 62.80 3jqj s PRO 11 Cb 0.00 -2.25 0.11 0.00 0.02 0.00 0.00 34.50 32.38 3jqj s PRO 11 CO 0.00 -1.03 0.95 -0.98 -0.33 0.00 0.00 177.00 175.61 3jqj s ARG 12 N -2.90 0.64 -0.57 5.54 1.70 -1.26 -5.09 118.95 117.00 3jqj s ARG 12 Ca 0.70 0.40 -0.26 0.00 -0.47 0.00 0.00 55.73 56.11 3jqj s ARG 12 Cb -0.36 0.30 0.04 0.00 -0.57 0.00 0.00 34.95 34.36 3jqj s ARG 12 CO 0.42 -0.15 1.07 1.41 -1.08 0.00 0.00 175.30 176.97 3jqj s MET 13 N -0.48 3.41 0.11 3.89 -2.45 -1.26 -4.91 119.30 117.61 3jqj s MET 13 Ca -0.01 -0.04 -0.35 0.00 -1.25 0.00 0.00 55.69 54.04 3jqj s MET 13 Cb -0.03 -4.04 -0.17 0.00 1.25 0.00 0.00 34.83 31.84 3jqj s MET 13 CO -0.00 -1.60 1.09 0.28 1.05 0.00 0.00 175.02 175.84 3jqj n VAL 14 N 6.41 0.57 -2.40 10.11 0.31 -1.26 -4.86 118.33 127.22 3jqj n VAL 14 Ca 0.05 -0.14 -0.43 0.00 -0.01 0.00 0.00 64.34 63.81 3jqj n VAL 14 Cb 0.48 -0.48 -0.02 0.00 -0.91 0.00 0.00 33.84 32.91 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 -0.02 6.68 -0.09 4.52 3.68 -1.26 -4.85 116.67 125.33 3jqj s ASP 15 Ca 0.80 1.30 0.13 0.00 2.13 0.00 0.00 52.55 56.91 3jqj s ASP 15 Cb -1.01 -2.54 0.20 0.00 -1.45 0.00 0.00 42.92 38.12 3jqj s ASP 15 CO 0.53 -1.05 1.09 1.33 0.13 0.00 0.00 175.17 177.19 3jqj n VAL 16 N 6.12 1.46 -0.23 1.11 0.24 -1.26 -4.84 118.33 120.92 3jqj n VAL 16 Ca 0.15 -1.72 0.04 0.00 -2.04 0.00 0.00 64.34 60.76 3jqj n VAL 16 Cb 0.46 0.00 0.15 0.00 -1.47 0.00 0.00 33.84 32.99 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 0.96 0.57 -0.50 3.34 2.02 -1.96 -2.09 112.91 115.25 3jqj h THR 17 Ca 0.00 -0.10 0.00 0.00 0.77 0.00 0.00 66.41 67.08 3jqj h THR 17 Cb 0.97 0.27 0.00 0.00 -1.74 0.00 0.00 68.15 67.65 3jqj h THR 17 CO 0.00 0.05 0.00 -0.62 0.37 0.00 0.00 175.52 175.32 3jqj n GLU 18 N -5.14 2.28 -2.71 6.66 1.02 -1.26 -4.92 120.64 116.57 3jqj n GLU 18 Ca 0.12 -1.98 -0.41 0.00 -0.02 0.00 0.00 57.16 54.88 3jqj n GLU 18 Cb 0.41 -1.45 -0.05 0.00 -0.02 0.00 0.00 31.44 30.33 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 -1.34 4.76 0.47 3.49 1.02 -0.79 -4.99 119.74 122.35 3jqj s LYS 19 Ca 0.37 1.50 -0.24 0.00 0.02 0.00 0.00 55.97 57.63 3jqj s LYS 19 Cb 0.20 -3.32 -0.08 0.00 -0.52 0.00 0.00 37.83 34.11 3jqj s LYS 19 CO 0.27 0.33 1.33 -2.30 -0.92 0.00 0.00 175.35 174.06 3jqj n PRO 20 N 2.15 1.93 -2.71 -1.68 -0.02 -1.26 -4.77 135.00 128.63 3jqj n PRO 20 Ca 0.00 0.69 -0.41 0.00 -2.02 0.00 0.00 63.50 61.77 3jqj n PRO 20 Cb 0.48 -2.51 -0.04 0.00 -0.02 0.00 0.00 33.50 31.41 3jqj n PRO 20 CO 0.00 0.00 0.00 -2.00 1.98 0.00 0.00 175.50 175.48 3jqj s GLU 21 N -2.49 4.66 0.10 -0.52 2.12 -1.26 -4.53 118.70 116.78 3jqj s GLU 21 Ca 0.64 1.46 -0.06 0.00 0.36 0.00 0.00 54.97 57.38 3jqj s GLU 21 Cb -0.46 -3.39 -0.02 0.00 0.26 0.00 0.00 34.13 30.52 3jqj s GLU 21 CO 0.55 0.15 0.14 0.95 -0.54 0.00 0.00 175.26 176.51 3jqj s THR 22 N 0.20 0.14 0.34 -1.70 -4.23 -0.50 -4.90 115.64 104.99 3jqj s THR 22 Ca 0.48 -1.48 -0.29 0.00 -1.18 0.00 0.00 61.69 59.22 3jqj s THR 22 Cb -0.23 -1.59 -0.11 0.00 1.34 0.00 0.00 72.50 71.91 3jqj s THR 22 CO 0.30 -0.63 1.48 0.12 -0.54 0.00 0.00 174.62 175.35 3jqj s PHE 23 N -3.93 2.73 -0.03 3.99 5.36 -1.26 -1.82 117.98 123.03 3jqj s PHE 23 Ca 0.11 1.10 0.03 0.00 -0.96 0.00 0.00 56.93 57.21 3jqj s PHE 23 Cb 0.06 -3.97 -0.00 0.00 -0.34 0.00 0.00 43.02 38.77 3jqj s PHE 23 CO -0.07 -2.95 -0.11 1.03 -1.46 0.00 0.00 175.22 171.66 3jqj s ARG 24 N -1.54 1.13 0.01 10.12 1.81 0.60 -4.06 118.95 127.02 3jqj s ARG 24 Ca 0.55 -0.39 -0.09 0.00 -1.72 0.00 0.00 55.73 54.08 3jqj s ARG 24 Cb -0.45 -1.04 0.01 0.00 -0.45 0.00 0.00 34.95 33.01 3jqj s ARG 24 CO 0.57 0.16 0.19 -0.08 -0.68 0.00 0.00 175.30 175.45 3jqj s THR 25 N 0.08 0.09 -0.17 0.02 -1.32 -0.99 -1.70 115.64 111.65 3jqj s THR 25 Ca -0.02 -0.71 -0.23 0.00 -1.21 0.00 0.00 61.69 59.52 3jqj s THR 25 Cb -0.08 -0.60 0.06 0.00 -1.51 0.00 0.00 72.50 70.36 3jqj s THR 25 CO 0.01 -0.39 0.59 0.00 -2.21 0.00 0.00 174.62 172.62 3jqj s ALA 26 N -1.71 -1.48 -0.02 11.08 0.00 -0.84 -1.51 121.76 127.27 3jqj s ALA 26 Ca -0.12 1.49 0.03 0.00 0.00 0.00 0.00 51.96 53.36 3jqj s ALA 26 Cb -0.05 -0.68 0.00 0.00 0.00 0.00 0.00 23.12 22.39 3jqj s ALA 26 CO 0.01 -0.30 -0.09 0.99 0.00 0.00 0.00 175.76 176.36 3jqj s THR 27 N -0.16 0.81 0.25 0.00 2.01 0.18 -1.33 115.64 117.39 3jqj s THR 27 Ca -0.04 -0.38 0.01 0.00 0.31 0.00 0.00 61.69 61.59 3jqj s THR 27 Cb -0.03 -0.71 -0.05 0.00 0.01 0.00 0.00 72.50 71.72 3jqj s THR 27 CO 0.03 0.25 0.11 0.00 -0.69 0.00 0.00 174.62 174.32 3jqj s ALA 28 N 0.13 1.59 0.08 7.40 0.00 -0.37 -0.31 121.76 130.28 3jqj s ALA 28 Ca -0.02 -1.81 -0.06 0.00 0.00 0.00 0.00 51.96 50.06 3jqj s ALA 28 Cb -0.08 1.15 -0.01 0.00 0.00 0.00 0.00 23.12 24.18 3jqj s ALA 28 CO 0.00 -0.50 0.12 -1.83 0.00 0.00 0.00 175.76 173.56 3jqj s GLU 29 N -4.05 0.77 0.04 0.00 -1.05 -0.53 -1.53 118.70 112.35 3jqj s GLU 29 Ca 0.38 -1.03 -0.12 0.00 -0.15 0.00 0.00 54.97 54.05 3jqj s GLU 29 Cb 0.07 0.30 0.01 0.00 -0.44 0.00 0.00 34.13 34.08 3jqj s GLU 29 CO 0.14 -0.22 0.25 0.00 0.95 0.00 0.00 175.26 176.38 3jqj s ALA 30 N -3.85 -0.53 0.06 -0.84 0.00 0.03 -1.42 121.76 115.22 3jqj s ALA 30 Ca 0.05 -0.14 0.05 0.00 0.00 0.00 0.00 51.96 51.92 3jqj s ALA 30 Cb 0.06 0.31 -0.03 0.00 0.00 0.00 0.00 23.12 23.46 3jqj s ALA 30 CO -0.11 -0.39 -0.14 -0.06 0.00 0.00 0.00 175.76 175.06 3jqj s PHE 31 N -2.59 1.21 -0.16 0.00 0.40 -0.82 -0.43 117.98 115.59 3jqj s PHE 31 Ca -0.05 -0.41 0.00 0.00 -0.60 0.00 0.00 56.93 55.87 3jqj s PHE 31 Cb -0.01 -0.70 0.03 0.00 0.51 0.00 0.00 43.02 42.85 3jqj s PHE 31 CO -0.04 0.05 -0.14 0.08 0.70 0.00 0.00 175.22 175.87 3jqj s VAL 32 N -1.09 1.64 -0.01 -0.44 1.01 -0.43 -1.89 120.40 119.18 3jqj s VAL 32 Ca -0.01 -0.73 -0.27 0.00 0.00 0.00 0.00 61.98 60.98 3jqj s VAL 32 Cb -0.09 -1.56 -0.04 0.00 0.00 0.00 0.00 36.38 34.69 3jqj s VAL 32 CO 0.02 0.43 0.85 -1.61 0.00 0.00 0.00 175.10 174.79 3jqj s GLU 33 N 1.45 4.52 0.09 2.72 0.41 0.12 -1.23 118.70 126.79 3jqj s GLU 33 Ca 0.04 1.19 0.03 0.00 -0.41 0.00 0.00 54.97 55.82 3jqj s GLU 33 Cb -0.13 -3.44 -0.04 0.00 -1.78 0.00 0.00 34.13 28.74 3jqj s GLU 33 CO -0.11 0.06 0.08 -0.51 -0.49 0.00 0.00 175.26 174.29 3jqj s LEU 34 N 0.71 3.77 0.63 1.80 1.43 0.52 -3.33 118.68 124.20 3jqj s LEU 34 Ca 0.45 -0.04 -0.01 0.00 -1.03 0.00 0.00 54.13 53.50 3jqj s LEU 34 Cb -0.20 -2.45 0.06 0.00 0.03 0.00 0.00 46.19 43.64 3jqj s LEU 34 CO 0.24 0.16 0.88 0.42 0.23 0.00 0.00 176.35 178.28 3jqj s THR 35 N -1.42 2.45 0.25 5.49 -4.23 -1.26 -4.87 115.64 112.05 3jqj s THR 35 Ca 0.29 -0.57 -0.03 0.00 -1.18 0.00 0.00 61.69 60.20 3jqj s THR 35 Cb -0.12 -2.88 0.12 0.00 1.34 0.00 0.00 72.50 70.95 3jqj s THR 35 CO 0.22 0.00 1.76 -0.08 -0.54 0.00 0.00 174.62 175.98 3jqj h GLU 36 N -0.22 0.86 -0.60 3.99 4.57 -1.99 -1.65 114.58 119.54 3jqj h GLU 36 Ca -0.41 -0.22 -0.09 0.00 -1.18 0.00 0.00 59.36 57.46 3jqj h GLU 36 Cb 1.29 -0.11 -0.02 0.00 -0.16 0.00 0.00 28.75 29.75 3jqj h GLU 36 CO 0.50 0.83 0.04 0.93 -1.18 0.00 0.00 179.01 180.14 3jqj h GLU 37 N 0.81 1.03 -0.51 1.92 5.08 -1.94 -1.18 114.58 119.79 3jqj h GLU 37 Ca 0.16 -0.31 -0.10 0.00 -1.00 0.00 0.00 59.36 58.11 3jqj h GLU 37 Cb 0.42 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.55 3jqj h GLU 37 CO 0.01 0.99 -0.08 0.00 -1.00 0.00 0.00 179.01 178.94 3jqj h ALA 38 N 0.99 0.70 -0.38 3.43 0.00 -1.80 -0.80 119.26 121.39 3jqj h ALA 38 Ca 0.17 -0.33 -0.02 0.00 0.00 0.00 0.00 54.91 54.74 3jqj h ALA 38 Cb 0.50 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 3jqj h ALA 38 CO 0.02 0.58 0.18 1.25 0.00 0.00 0.00 179.25 181.28 3jqj h LEU 39 N 0.81 0.51 -0.29 0.00 5.85 -1.15 0.12 115.31 121.16 3jqj h LEU 39 Ca 0.13 -0.13 -0.00 0.00 0.84 0.00 0.00 57.88 58.72 3jqj h LEU 39 Cb 0.63 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.51 3jqj h LEU 39 CO 0.04 0.50 0.18 -1.28 -0.34 0.00 0.00 178.44 177.54 3jqj h SER 40 N 0.48 0.35 -0.26 1.25 0.87 -1.09 -0.02 113.55 115.13 3jqj h SER 40 Ca 0.13 -0.05 0.02 0.00 -1.23 0.00 0.00 61.79 60.65 3jqj h SER 40 Cb 0.13 -0.09 -0.02 0.00 -0.44 0.00 0.00 62.40 61.98 3jqj h SER 40 CO -0.02 0.30 0.13 0.00 -0.53 0.00 0.00 176.83 176.72 3jqj h ALA 41 N 1.07 0.31 -0.26 6.23 0.00 -0.89 -1.95 119.26 123.77 3jqj h ALA 41 Ca 0.11 0.00 0.06 0.00 0.00 0.00 0.00 54.91 55.08 3jqj h ALA 41 Cb 0.01 -0.05 -0.06 0.00 0.00 0.00 0.00 17.79 17.70 3jqj h ALA 41 CO -0.02 -0.26 -0.10 1.25 0.00 0.00 0.00 179.25 180.11 3jqj h LEU 42 N 0.28 -0.36 -2.79 0.00 6.46 -0.38 0.29 115.31 118.81 3jqj h LEU 42 Ca 0.10 0.09 -0.00 0.00 -0.12 0.00 0.00 57.88 57.96 3jqj h LEU 42 Cb 0.02 0.21 -0.00 0.00 -0.73 0.00 0.00 40.66 40.16 3jqj h LEU 42 CO -0.07 -0.14 -0.00 -0.33 -0.62 0.00 0.00 178.44 177.28 3jqj h GLU 43 N -0.06 0.00 -0.02 1.25 5.08 -0.61 -0.67 114.58 119.55 3jqj h GLU 43 Ca 0.14 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.50 3jqj h GLU 43 Cb 0.26 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.51 3jqj h GLU 43 CO -0.31 0.00 -0.07 1.63 -1.00 0.00 0.00 179.01 179.27 3jqj n LYS 44 N -3.34 1.67 0.00 2.33 5.02 -0.08 -4.92 118.16 118.85 3jqj n LYS 44 Ca -0.03 -1.13 0.00 0.00 -2.02 0.00 0.00 58.31 55.14 3jqj n LYS 44 Cb 0.08 -1.48 0.00 0.00 -0.02 0.00 0.00 35.03 33.61 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 1.25 0.85 0.00 0.72 0.00 -0.26 -5.01 105.19 102.75 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 -1.42 0.20 0.84 -0.02 0.00 -0.22 -3.66 105.19 100.90 3jqj n GLY 46 Ca 0.00 -2.28 0.08 0.00 0.00 0.00 0.00 46.02 43.82 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 0.69 0.00 1.61 0.24 -1.26 -4.62 118.33 114.98 3jqj n VAL 47 Ca 0.00 -0.84 0.00 0.00 -2.04 0.00 0.00 64.34 61.46 3jqj n VAL 47 Cb 0.00 0.76 0.00 0.00 -1.47 0.00 0.00 33.84 33.13 3jqj n VAL 47 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3jqj n GLY 48 N 0.95 0.93 0.07 7.63 0.00 -1.26 -4.96 105.19 108.55 3jqj n GLY 48 Ca 0.14 0.00 0.10 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 -0.50 0.18 0.00 1.61 5.02 -1.26 -5.08 118.16 118.12 3jqj n LYS 49 Ca 0.00 -0.14 0.00 0.00 -2.02 0.00 0.00 58.31 56.15 3jqj n LYS 49 Cb 0.00 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 33.51 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 1.49 1.63 3.61 0.72 0.00 -1.26 -5.01 105.19 106.37 3jqj n GLY 50 Ca 0.05 -2.20 -0.43 0.00 0.00 0.00 0.00 46.02 43.44 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 5.85 0.20 1.61 -1.08 -1.24 -4.44 116.67 117.57 3jqj s ASP 51 Ca 0.00 1.70 -0.11 0.00 -0.52 0.00 0.00 52.55 53.62 3jqj s ASP 51 Cb 0.00 -2.52 0.23 0.00 -1.46 0.00 0.00 42.92 39.17 3jqj s ASP 51 CO 0.00 -1.67 1.72 -0.65 0.52 0.00 0.00 175.17 175.09 3jqj h PRO 52 N 13.16 0.28 -0.21 4.34 0.11 -1.88 -2.22 132.00 145.59 3jqj h PRO 52 Ca -0.38 -0.02 -0.17 0.00 0.11 0.00 0.00 66.00 65.54 3jqj h PRO 52 Cb 1.20 -0.06 -0.00 0.00 0.11 0.00 0.00 31.00 32.24 3jqj h PRO 52 CO 0.99 0.19 -0.57 -0.07 -0.21 0.00 0.00 178.00 178.32 3jqj h LEU 53 N 0.29 0.73 -0.03 2.35 3.38 -1.96 -1.97 115.31 118.10 3jqj h LEU 53 Ca 0.27 -0.40 -0.00 0.00 0.09 0.00 0.00 57.88 57.84 3jqj h LEU 53 Cb 0.36 -0.21 -0.00 0.00 0.09 0.00 0.00 40.66 40.90 3jqj h LEU 53 CO -0.33 1.15 0.01 0.58 0.09 0.00 0.00 178.44 179.93 3jqj h VAL 54 N 0.50 1.20 -0.76 1.22 2.07 -1.91 -1.33 116.25 117.24 3jqj h VAL 54 Ca 0.00 -0.61 -0.05 0.00 0.82 0.00 0.00 66.70 66.87 3jqj h VAL 54 Cb 1.14 1.56 -0.03 0.00 -1.52 0.00 0.00 31.29 32.44 3jqj h VAL 54 CO 0.11 0.16 0.28 0.58 0.02 0.00 0.00 177.57 178.72 3jqj h VAL 55 N -0.19 1.26 -0.47 2.57 2.07 -1.44 -2.81 116.25 117.24 3jqj h VAL 55 Ca 0.01 -0.86 -0.09 0.00 0.82 0.00 0.00 66.70 66.59 3jqj h VAL 55 Cb 0.26 0.38 -0.02 0.00 -1.52 0.00 0.00 31.29 30.39 3jqj h VAL 55 CO 0.00 0.34 -0.06 0.00 0.02 0.00 0.00 177.57 177.88 3jqj h ALA 56 N 1.14 1.02 -0.52 1.67 0.00 -1.29 -1.32 119.26 119.97 3jqj h ALA 56 Ca 0.25 -0.30 -0.05 0.00 0.00 0.00 0.00 54.91 54.81 3jqj h ALA 56 Cb 0.25 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 3jqj h ALA 56 CO -0.02 0.60 0.13 0.37 0.00 0.00 0.00 179.25 180.33 3jqj h GLN 57 N 0.74 0.83 -0.47 0.00 -0.00 -1.07 -0.94 115.11 114.20 3jqj h GLN 57 Ca 0.13 -0.20 -0.11 0.00 -0.00 0.00 0.00 58.65 58.47 3jqj h GLN 57 Cb 0.53 -0.11 -0.02 0.00 0.00 0.00 0.00 27.48 27.89 3jqj h GLN 57 CO 0.03 0.79 -0.15 -0.07 0.00 0.00 0.00 178.83 179.42 3jqj h LEU 58 N 0.72 0.91 -1.15 -2.39 -0.00 -1.36 -2.66 115.31 109.37 3jqj h LEU 58 Ca 0.16 -0.31 0.01 0.00 -0.00 0.00 0.00 57.88 57.74 3jqj h LEU 58 Cb 0.33 -0.25 -0.04 0.00 -0.00 0.00 0.00 40.66 40.70 3jqj h LEU 58 CO 0.00 1.05 0.56 0.00 -0.00 0.00 0.00 178.44 180.05 3jqj h ALA 59 N 1.02 1.38 -0.68 1.53 0.00 -0.88 -1.97 119.26 119.66 3jqj h ALA 59 Ca 0.12 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 54.88 3jqj h ALA 59 Cb 0.69 -0.35 -0.03 0.00 0.00 0.00 0.00 17.79 18.11 3jqj h ALA 59 CO 0.05 0.57 0.11 0.78 0.00 0.00 0.00 179.25 180.76 3jqj h GLY 60 N 1.17 1.21 0.96 0.00 0.00 -0.85 0.20 103.07 105.76 3jqj h GLY 60 Ca 0.31 -0.81 -0.04 0.00 0.00 0.00 0.00 47.33 46.79 3jqj h GLY 60 CO -0.07 0.75 0.11 -2.22 0.00 0.00 0.00 176.54 175.12 3jqj h ILE 61 N 1.05 1.24 -0.64 2.60 2.04 -1.13 -1.87 117.51 120.79 3jqj h ILE 61 Ca 0.20 -0.82 -0.09 0.00 1.00 0.00 0.00 64.86 65.16 3jqj h ILE 61 Cb 0.45 0.89 -0.02 0.00 -0.74 0.00 0.00 36.82 37.39 3jqj h ILE 61 CO 0.01 0.29 0.06 -0.07 0.00 0.00 0.00 178.15 178.45 3jqj h LEU 62 N 0.62 1.04 -0.86 1.44 3.38 -1.21 -2.96 115.31 116.77 3jqj h LEU 62 Ca 0.15 -0.27 -0.03 0.00 0.09 0.00 0.00 57.88 57.82 3jqj h LEU 62 Cb 0.32 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.76 3jqj h LEU 62 CO 0.00 1.06 0.41 0.00 0.09 0.00 0.00 178.44 180.00 3jqj h ALA 63 N 1.06 1.10 -0.73 1.53 0.00 -0.72 -2.22 119.26 119.27 3jqj h ALA 63 Ca 0.19 -0.16 0.11 0.00 0.00 0.00 0.00 54.91 55.04 3jqj h ALA 63 Cb 0.49 -0.34 -0.08 0.00 0.00 0.00 0.00 17.79 17.86 3jqj h ALA 63 CO 0.02 0.67 0.35 0.00 0.00 0.00 0.00 179.25 180.29 3jqj h ALA 64 N 1.22 1.02 0.00 0.00 0.00 -1.17 -0.18 119.26 120.15 3jqj h ALA 64 Ca 0.29 0.07 -0.04 0.00 0.00 0.00 0.00 54.91 55.23 3jqj h ALA 64 Cb 0.12 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 3jqj h ALA 64 CO -0.04 -0.07 -0.19 0.87 0.00 0.00 0.00 179.25 179.82 3jqj h LYS 65 N 0.58 0.00 -0.11 0.00 1.57 -1.39 -2.98 116.57 114.25 3jqj h LYS 65 Ca 0.37 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.15 3jqj h LYS 65 Cb 0.43 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.74 3jqj h LYS 65 CO -0.30 0.19 0.00 1.63 -0.57 0.00 0.00 179.45 180.40 3jqj n LYS 66 N -3.48 2.12 -0.23 3.15 5.02 -0.18 -4.62 118.16 119.94 3jqj n LYS 66 Ca -0.01 -1.64 -0.02 0.00 -2.02 0.00 0.00 58.31 54.62 3jqj n LYS 66 Cb 0.36 -1.47 0.05 0.00 -0.02 0.00 0.00 35.03 33.95 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 3.74 0.23 0.00 -0.18 2.02 -1.11 0.66 112.91 118.27 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 0.80 0.23 -0.00 0.00 -1.74 0.00 0.00 68.15 67.45 3jqj h THR 67 CO 0.00 0.00 -0.03 0.00 0.37 0.00 0.00 175.52 175.86 3jqj h ALA 68 N 1.41 1.44 0.00 6.16 0.00 -1.85 0.14 119.26 126.56 3jqj h ALA 68 Ca 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.18 3jqj h ALA 68 Cb 0.54 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.32 3jqj h ALA 68 CO -0.72 0.03 0.00 0.22 0.00 0.00 0.00 179.25 178.79 3jqj h ASP 69 N 0.00 0.00 0.00 0.00 3.58 -1.20 -3.35 116.42 115.45 3jqj h ASP 69 Ca -0.00 0.00 -0.30 0.00 0.42 0.00 0.00 57.03 57.15 3jqj h ASP 69 Cb 0.07 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.07 3jqj h ASP 69 CO 0.00 0.00 -2.12 0.18 -2.88 0.00 0.00 179.24 174.42 3jqj n LEU 70 N -2.69 0.63 -4.37 2.28 4.77 -0.11 -4.85 117.00 112.65 3jqj n LEU 70 Ca 0.04 -0.02 -0.43 0.00 -0.03 0.00 0.00 56.01 55.57 3jqj n LEU 70 Cb 0.46 0.16 -0.09 0.00 -2.33 0.00 0.00 43.42 41.62 3jqj n LEU 70 CO 0.31 0.49 -0.04 -0.63 -1.33 0.00 0.00 177.39 176.19 3jqj s ILE 71 N -2.39 4.91 0.21 -0.08 -1.09 -0.32 -5.00 121.20 117.43 3jqj s ILE 71 Ca -0.12 -1.04 -0.16 0.00 -2.23 0.00 0.00 60.65 57.10 3jqj s ILE 71 Cb 0.05 -3.89 0.22 0.00 -1.58 0.00 0.00 42.46 37.26 3jqj s ILE 71 CO 0.62 -0.47 1.40 -2.65 -1.23 0.00 0.00 174.94 172.61 3jqj n PRO 72 N 5.10 -0.21 -0.27 2.79 -0.02 -1.26 -1.60 135.00 139.53 3jqj n PRO 72 Ca -0.12 1.39 0.08 0.00 -2.02 0.00 0.00 63.50 62.83 3jqj n PRO 72 Cb 0.44 -2.06 0.23 0.00 -0.02 0.00 0.00 33.50 32.10 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 -5.33 2.84 -4.76 2.45 4.77 -1.26 -4.95 117.00 110.76 3jqj n LEU 73 Ca 0.09 -1.42 -0.40 0.00 -0.03 0.00 0.00 56.01 54.25 3jqj n LEU 73 Cb 0.36 -0.36 -0.04 0.00 -2.33 0.00 0.00 43.42 41.06 3jqj n LEU 73 CO -0.12 0.70 0.83 0.00 -1.33 0.00 0.00 177.39 177.47 3jqj s HIS 75 N -1.22 3.81 0.18 0.00 3.76 -1.26 -4.86 115.29 115.70 3jqj s HIS 75 Ca 0.48 1.63 -0.30 0.00 -0.15 0.00 0.00 55.06 56.71 3jqj s HIS 75 Cb -0.33 -2.88 -0.08 0.00 1.11 0.00 0.00 32.58 30.41 3jqj s HIS 75 CO 0.42 0.32 1.00 -2.14 -0.85 0.00 0.00 174.74 173.49 3jqj s PRO 76 N -0.35 4.72 0.18 8.40 0.02 -1.26 -4.78 135.00 141.93 3jqj s PRO 76 Ca 0.40 1.55 -0.22 0.00 0.02 0.00 0.00 61.00 62.76 3jqj s PRO 76 Cb -0.22 -3.31 0.05 0.00 0.02 0.00 0.00 34.50 31.04 3jqj s PRO 76 CO 0.26 0.28 0.60 -0.48 -0.33 0.00 0.00 177.00 177.33 3jqj s LEU 77 N -0.58 -0.37 0.45 -5.54 2.34 -1.26 -5.14 118.68 108.58 3jqj s LEU 77 Ca 0.45 -0.18 -0.22 0.00 0.06 0.00 0.00 54.13 54.25 3jqj s LEU 77 Cb -0.26 2.51 -0.09 0.00 -0.56 0.00 0.00 46.19 47.79 3jqj s LEU 77 CO 0.33 -1.03 1.04 -2.16 -1.06 0.00 0.00 176.35 173.46 3jqj s PRO 78 N -3.80 3.94 -0.06 1.48 0.04 -1.26 -5.03 135.00 130.31 3jqj s PRO 78 Ca 0.04 1.41 0.04 0.00 0.04 0.00 0.00 61.00 62.53 3jqj s PRO 78 Cb -0.02 -2.25 -0.02 0.00 0.04 0.00 0.00 34.50 32.25 3jqj s PRO 78 CO -0.09 -0.32 -0.19 -0.51 0.04 0.00 0.00 177.00 175.94 3jqj s LEU 79 N -3.18 2.44 -0.03 -3.56 1.43 -1.26 -4.67 118.68 109.85 3jqj s LEU 79 Ca 0.64 -0.35 0.21 0.00 -1.03 0.00 0.00 54.13 53.59 3jqj s LEU 79 Cb -0.18 -1.48 -0.27 0.00 0.03 0.00 0.00 46.19 44.28 3jqj s LEU 79 CO 0.22 0.27 0.49 0.35 0.23 0.00 0.00 176.35 177.92 3jqj n THR 80 N 2.77 0.38 -3.71 5.49 -2.24 -0.12 -4.97 114.28 111.88 3jqj n THR 80 Ca -0.17 -0.58 -0.13 0.00 -2.27 0.00 0.00 64.05 60.90 3jqj n THR 80 Cb 0.52 -0.16 -0.09 0.00 -2.10 0.00 0.00 70.33 68.50 3jqj n THR 80 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 3jqj s GLY 81 N -4.69 -0.36 -0.10 3.38 0.00 -0.97 -4.96 107.32 99.62 3jqj s GLY 81 Ca -0.07 1.37 -0.04 0.00 0.00 0.00 0.00 44.72 45.98 3jqj s GLY 81 CO 0.88 1.20 0.20 0.14 0.00 0.00 0.00 173.10 175.51 3jqj s VAL 82 N 0.29 -0.28 -0.02 1.40 1.01 -1.26 -0.28 120.40 121.27 3jqj s VAL 82 Ca -0.00 0.31 0.04 0.00 0.00 0.00 0.00 61.98 62.32 3jqj s VAL 82 Cb -0.03 -0.34 -0.01 0.00 0.00 0.00 0.00 36.38 36.00 3jqj s VAL 82 CO 0.00 0.13 -0.13 -1.83 0.00 0.00 0.00 175.10 173.27 3jqj s GLU 83 N 2.18 1.16 -0.03 2.72 -1.05 -0.41 -5.00 118.70 118.26 3jqj s GLU 83 Ca 0.01 -0.47 0.01 0.00 -0.15 0.00 0.00 54.97 54.37 3jqj s GLU 83 Cb -0.12 -1.09 0.02 0.00 -0.44 0.00 0.00 34.13 32.49 3jqj s GLU 83 CO -0.07 0.25 -0.04 0.08 0.95 0.00 0.00 175.26 176.44 3jqj s VAL 84 N -0.19 0.41 -0.07 1.83 1.01 -1.26 -1.29 120.40 120.84 3jqj s VAL 84 Ca 0.03 -0.10 0.04 0.00 0.00 0.00 0.00 61.98 61.94 3jqj s VAL 84 Cb -0.07 -0.42 0.00 0.00 0.00 0.00 0.00 36.38 35.90 3jqj s VAL 84 CO -0.00 0.17 -0.18 -0.13 0.00 0.00 0.00 175.10 174.96 3jqj s ARG 85 N 0.60 2.26 -0.15 2.72 0.52 0.45 -4.98 118.95 120.36 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 -1.81 0.02 0.00 0.52 0.00 0.00 34.95 33.58 3jqj s ARG 85 CO -0.00 0.15 -0.15 0.08 0.02 0.00 0.00 175.30 175.40 3jqj s VAL 86 N 0.37 1.62 0.03 3.52 1.01 -1.26 -0.88 120.40 124.81 3jqj s VAL 86 Ca -0.13 -0.67 0.04 0.00 0.00 0.00 0.00 61.98 61.22 3jqj s VAL 86 Cb -0.16 -1.51 -0.02 0.00 0.00 0.00 0.00 36.38 34.70 3jqj s VAL 86 CO 0.05 0.47 -0.11 -1.83 0.00 0.00 0.00 175.10 173.67 3jqj s GLU 87 N 1.41 0.78 -0.16 2.72 -1.05 0.14 -4.99 118.70 117.54 3jqj s GLU 87 Ca 0.04 -0.67 -0.15 0.00 -0.15 0.00 0.00 54.97 54.04 3jqj s GLU 87 Cb -0.13 -0.73 -0.04 0.00 -0.44 0.00 0.00 34.13 32.78 3jqj s GLU 87 CO -0.10 0.18 0.33 -1.17 0.95 0.00 0.00 175.26 175.44 3jqj s LEU 88 N -1.07 4.23 -0.84 1.83 0.20 -1.26 -0.18 118.68 121.59 3jqj s LEU 88 Ca -0.01 0.53 -0.02 0.00 0.69 0.00 0.00 54.13 55.32 3jqj s LEU 88 Cb -0.07 -2.42 0.21 0.00 -0.43 0.00 0.00 46.19 43.47 3jqj s LEU 88 CO 0.01 0.06 0.71 -0.76 -0.29 0.00 0.00 176.35 176.08 3jqj s LEU 89 N 0.64 5.50 0.16 -0.68 1.43 0.96 -4.96 118.68 121.73 3jqj s LEU 89 Ca 0.18 -3.56 -0.27 0.00 -1.03 0.00 0.00 54.13 49.45 3jqj s LEU 89 Cb -0.13 -1.90 0.02 0.00 0.03 0.00 0.00 46.19 44.21 3jqj s LEU 89 CO 0.05 -0.22 1.56 0.50 0.23 0.00 0.00 176.35 178.47 3jqj h LYS 90 N 6.21 -0.22 -0.23 1.70 3.64 -1.95 -1.21 116.57 124.50 3jqj h LYS 90 Ca 0.13 0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.52 3jqj h LYS 90 Cb 0.84 0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.70 3jqj h LYS 90 CO 0.82 -0.15 0.15 0.00 -2.27 0.00 0.00 179.45 178.01 3jqj h ALA 91 N 0.55 1.83 0.00 5.00 0.00 -1.95 -0.33 119.26 124.36 3jqj h ALA 91 Ca 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.06 3jqj h ALA 91 Cb 0.56 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.25 3jqj h ALA 91 CO -0.70 0.16 -0.12 0.39 0.00 0.00 0.00 179.25 178.98 3jqj n GLU 92 N -4.50 0.05 -3.66 0.00 1.02 -0.65 -4.92 120.64 107.98 3jqj n GLU 92 Ca 0.00 0.03 -0.23 0.00 -0.02 0.00 0.00 57.16 56.95 3jqj n GLU 92 Cb 0.07 -1.55 0.06 0.00 -0.02 0.00 0.00 31.44 30.00 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 -1.63 -6.16 -3.89 3.49 5.02 -0.14 -4.86 118.16 110.00 3jqj n LYS 93 Ca 0.06 0.72 -0.11 0.00 -2.02 0.00 0.00 58.31 56.96 3jqj n LYS 93 Cb 0.36 -5.58 -0.11 0.00 -0.02 0.00 0.00 35.03 29.68 3jqj n LYS 93 CO 0.00 0.00 0.00 0.50 -0.52 0.00 0.00 177.40 177.38 3jqj s ARG 94 N -6.05 0.32 -0.18 1.97 3.52 -1.01 -0.35 118.95 117.16 3jqj s ARG 94 Ca 0.28 -0.29 -0.05 0.00 -0.13 0.00 0.00 55.73 55.54 3jqj s ARG 94 Cb -0.13 0.13 -0.03 0.00 -1.56 0.00 0.00 34.95 33.35 3jqj s ARG 94 CO 0.78 -0.06 0.01 0.08 -0.81 0.00 0.00 175.30 175.30 3jqj s VAL 95 N -0.94 4.22 -0.11 7.11 1.01 -0.36 -0.02 120.40 131.30 3jqj s VAL 95 Ca -0.10 -0.23 -0.02 0.00 0.00 0.00 0.00 61.98 61.62 3jqj s VAL 95 Cb -0.06 -2.89 -0.03 0.00 0.00 0.00 0.00 36.38 33.40 3jqj s VAL 95 CO 0.00 0.45 -0.03 -0.60 0.00 0.00 0.00 175.10 174.93 3jqj s ARG 96 N 0.62 3.25 -0.06 2.72 3.52 0.74 -1.32 118.95 128.42 3jqj s ARG 96 Ca 0.00 -0.49 0.05 0.00 -0.13 0.00 0.00 55.73 55.17 3jqj s ARG 96 Cb -0.14 -2.80 -0.01 0.00 -1.56 0.00 0.00 34.95 30.44 3jqj s ARG 96 CO 0.02 0.49 -0.23 0.42 -0.81 0.00 0.00 175.30 175.18 3jqj s ILE 97 N -0.30 1.93 0.01 4.11 1.01 0.43 -0.69 121.20 127.70 3jqj s ILE 97 Ca 0.05 -0.99 0.04 0.00 0.00 0.00 0.00 60.65 59.76 3jqj s ILE 97 Cb -0.12 -1.64 -0.01 0.00 0.01 0.00 0.00 42.46 40.69 3jqj s ILE 97 CO 0.02 0.54 -0.14 -0.70 0.00 0.00 0.00 174.94 174.66 3jqj s GLU 98 N -0.01 1.03 -0.05 2.79 2.12 -0.06 -0.79 118.70 123.74 3jqj s GLU 98 Ca -0.07 -0.59 -0.04 0.00 0.36 0.00 0.00 54.97 54.62 3jqj s GLU 98 Cb -0.14 -1.02 0.01 0.00 0.26 0.00 0.00 34.13 33.24 3jqj s GLU 98 CO 0.04 0.27 0.13 0.00 -0.54 0.00 0.00 175.26 175.16 3jqj s ALA 99 N -0.53 -0.31 -0.05 6.30 0.00 -0.58 -0.41 121.76 126.17 3jqj s ALA 99 Ca 0.04 0.34 0.02 0.00 0.00 0.00 0.00 51.96 52.36 3jqj s ALA 99 Cb -0.06 -0.20 0.01 0.00 0.00 0.00 0.00 23.12 22.87 3jqj s ALA 99 CO 0.00 -0.07 -0.12 0.99 0.00 0.00 0.00 175.76 176.57 3jqj s THR 100 N 0.01 1.05 0.03 0.00 2.01 -0.41 -1.23 115.64 117.09 3jqj s THR 100 Ca -0.01 -0.45 0.07 0.00 0.31 0.00 0.00 61.69 61.61 3jqj s THR 100 Cb -0.01 -0.95 -0.02 0.00 0.01 0.00 0.00 72.50 71.52 3jqj s THR 100 CO 0.00 0.33 -0.21 -0.69 -0.69 0.00 0.00 174.62 173.36 3jqj s VAL 101 N 0.50 1.71 0.08 3.82 1.01 -0.44 -1.29 120.40 125.79 3jqj s VAL 101 Ca -0.11 -1.16 0.02 0.00 0.00 0.00 0.00 61.98 60.73 3jqj s VAL 101 Cb -0.14 -1.47 -0.04 0.00 0.00 0.00 0.00 36.38 34.74 3jqj s VAL 101 CO 0.03 0.26 -0.07 -0.54 0.00 0.00 0.00 175.10 174.77 3jqj s LYS 102 N -1.07 0.75 0.04 2.72 1.02 0.62 -1.99 119.74 121.83 3jqj s LYS 102 Ca 0.08 -1.15 -0.24 0.00 0.02 0.00 0.00 55.97 54.67 3jqj s LYS 102 Cb -0.09 -0.28 0.08 0.00 -0.52 0.00 0.00 37.83 37.02 3jqj s LYS 102 CO 0.01 0.02 1.12 -2.37 -0.92 0.00 0.00 175.35 173.21 3jqj n THR 103 N 0.46 0.00 -3.87 2.17 5.66 -0.69 -0.94 114.28 117.07 3jqj n THR 103 Ca -0.16 -0.26 -0.29 0.00 -3.05 0.00 0.00 64.05 60.29 3jqj n THR 103 Cb 0.59 0.59 -0.16 0.00 -1.55 0.00 0.00 70.33 69.80 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 -2.02 1.28 0.08 1.09 1.02 -1.26 -0.29 119.74 119.62 3jqj s LYS 104 Ca 0.26 -0.80 -0.03 0.00 0.02 0.00 0.00 55.97 55.42 3jqj s LYS 104 Cb -0.01 -2.42 0.01 0.00 -0.52 0.00 0.00 37.83 34.88 3jqj s LYS 104 CO 0.01 -0.62 0.15 0.00 -0.92 0.00 0.00 175.35 173.97 3jqj n ALA 105 N 4.80 -0.31 1.15 5.17 0.00 -0.75 -4.86 120.51 125.70 3jqj n ALA 105 Ca -0.11 -0.25 0.12 0.00 0.00 0.00 0.00 53.44 53.20 3jqj n ALA 105 Cb 0.45 0.20 0.23 0.00 0.00 0.00 0.00 19.45 20.33 3jqj n ALA 105 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3jqj n GLU 106 N -0.10 0.96 -4.04 0.00 4.71 -1.26 -1.41 120.64 119.50 3jqj n GLU 106 Ca -0.02 -0.67 -0.08 0.00 -0.01 0.00 0.00 57.16 56.39 3jqj n GLU 106 Cb 0.12 -1.49 -0.09 0.00 -1.01 0.00 0.00 31.44 28.97 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 -2.50 0.19 0.87 2.62 -4.23 -1.26 -4.93 115.64 106.39 3jqj s THR 107 Ca 0.22 -1.66 -0.12 0.00 -1.18 0.00 0.00 61.69 58.95 3jqj s THR 107 Cb 0.19 -1.54 0.11 0.00 1.34 0.00 0.00 72.50 72.60 3jqj s THR 107 CO 0.54 -0.85 1.14 -0.83 -0.54 0.00 0.00 174.62 174.09 3jqj s GLY 108 N -2.92 1.59 -0.26 3.99 0.00 -1.26 -4.95 107.32 103.50 3jqj s GLY 108 Ca 0.08 -0.53 0.10 0.00 0.00 0.00 0.00 44.72 44.37 3jqj s GLY 108 CO -0.09 -0.01 1.35 3.33 0.00 0.00 0.00 173.10 177.68 3jqj n VAL 109 N -3.58 2.41 -0.24 1.40 0.24 -1.26 -4.72 118.33 112.57 3jqj n VAL 109 Ca 0.07 -3.04 -0.06 0.00 -2.04 0.00 0.00 64.34 59.27 3jqj n VAL 109 Cb 0.59 -0.31 0.04 0.00 -1.47 0.00 0.00 33.84 32.69 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 1.04 0.95 -0.53 7.34 3.07 -1.93 -2.64 114.58 121.89 3jqj h GLU 110 Ca 0.13 -0.14 -0.04 0.00 -0.50 0.00 0.00 59.36 58.82 3jqj h GLU 110 Cb 1.35 -0.17 -0.03 0.00 -0.84 0.00 0.00 28.75 29.06 3jqj h GLU 110 CO 0.23 0.75 0.18 0.52 -1.40 0.00 0.00 179.01 179.28 3jqj h MET 111 N 0.91 0.77 -0.61 2.33 2.86 -1.99 -0.77 114.93 118.44 3jqj h MET 111 Ca 0.23 -0.13 -0.04 0.00 -2.06 0.00 0.00 59.70 57.70 3jqj h MET 111 Cb 0.11 -0.13 -0.03 0.00 0.06 0.00 0.00 31.60 31.61 3jqj h MET 111 CO -0.03 0.66 0.23 0.93 1.06 0.00 0.00 176.91 179.76 3jqj h GLU 112 N 0.76 0.92 -0.17 1.72 3.07 -1.81 0.17 114.58 119.24 3jqj h GLU 112 Ca 0.18 -0.17 -0.06 0.00 -0.50 0.00 0.00 59.36 58.81 3jqj h GLU 112 Cb 0.20 -0.15 -0.00 0.00 -0.84 0.00 0.00 28.75 27.96 3jqj h GLU 112 CO -0.01 0.79 -0.11 0.00 -1.40 0.00 0.00 179.01 178.27 3jqj h ALA 113 N 1.08 0.24 -0.48 3.43 0.00 -1.14 -1.14 119.26 121.26 3jqj h ALA 113 Ca 0.20 -0.30 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 3jqj h ALA 113 Cb 0.22 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 3jqj h ALA 113 CO -0.01 0.09 0.27 0.52 0.00 0.00 0.00 179.25 180.11 3jqj h MET 114 N 0.04 0.66 -0.47 0.00 2.86 -1.04 -2.10 114.93 114.87 3jqj h MET 114 Ca 0.03 -0.07 -0.05 0.00 -2.06 0.00 0.00 59.70 57.55 3jqj h MET 114 Cb 0.62 -0.13 -0.02 0.00 0.06 0.00 0.00 31.60 32.13 3jqj h MET 114 CO 0.03 0.51 0.11 1.15 1.06 0.00 0.00 176.91 179.77 3jqj h THR 115 N 0.63 1.24 -0.56 2.22 2.02 -0.66 -0.49 112.91 117.31 3jqj h THR 115 Ca 0.17 -0.85 0.05 0.00 0.77 0.00 0.00 66.41 66.55 3jqj h THR 115 Cb 0.03 0.88 -0.05 0.00 -1.74 0.00 0.00 68.15 67.28 3jqj h THR 115 CO -0.03 0.30 0.29 0.00 0.37 0.00 0.00 175.52 176.46 3jqj h ALA 116 N 0.98 0.73 -0.28 6.16 0.00 -1.03 -0.64 119.26 125.18 3jqj h ALA 116 Ca 0.15 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.05 3jqj h ALA 116 Cb 0.34 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 3jqj h ALA 116 CO 0.00 -0.05 0.08 0.00 0.00 0.00 0.00 179.25 179.28 3jqj h ALA 118 N 0.91 0.42 -0.14 0.00 0.00 -0.72 -0.53 119.26 119.20 3jqj h ALA 118 Ca 0.09 -0.06 -0.13 0.00 0.00 0.00 0.00 54.91 54.81 3jqj h ALA 118 Cb 0.27 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 3jqj h ALA 118 CO -0.00 -0.07 -0.47 0.28 0.00 0.00 0.00 179.25 178.99 3jqj h VAL 119 N 0.42 1.33 -0.54 0.00 2.07 -1.12 -0.23 116.25 118.17 3jqj h VAL 119 Ca 0.12 -1.68 -0.04 0.00 0.82 0.00 0.00 66.70 65.92 3jqj h VAL 119 Cb 0.03 1.74 -0.02 0.00 -1.52 0.00 0.00 31.29 31.52 3jqj h VAL 119 CO -0.02 0.51 0.20 0.00 0.02 0.00 0.00 177.57 178.28 3jqj h ALA 120 N 1.22 0.70 -0.59 1.67 0.00 -1.00 -0.46 119.26 120.81 3jqj h ALA 120 Ca 0.02 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.72 3jqj h ALA 120 Cb 0.94 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.49 3jqj h ALA 120 CO 0.08 0.33 0.24 0.00 0.00 0.00 0.00 179.25 179.90 3jqj h ALA 121 N 1.05 0.77 -0.40 0.00 0.00 -0.74 -1.27 119.26 118.67 3jqj h ALA 121 Ca 0.18 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 3jqj h ALA 121 Cb 0.23 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3jqj h ALA 121 CO -0.01 0.38 0.17 -0.07 0.00 0.00 0.00 179.25 179.72 3jqj h LEU 122 N 0.82 0.50 -0.40 0.00 3.38 -0.62 -1.66 115.31 117.33 3jqj h LEU 122 Ca 0.20 -0.05 -0.18 0.00 0.09 0.00 0.00 57.88 57.94 3jqj h LEU 122 Cb 0.20 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 40.82 3jqj h LEU 122 CO -0.02 0.45 -0.61 0.74 0.09 0.00 0.00 178.44 179.09 3jqj h THR 123 N 0.56 1.31 -0.74 0.22 2.02 -0.52 -0.36 112.91 115.39 3jqj h THR 123 Ca 0.14 -1.85 0.01 0.00 0.77 0.00 0.00 66.41 65.48 3jqj h THR 123 Cb 0.10 1.81 -0.04 0.00 -1.74 0.00 0.00 68.15 68.28 3jqj h THR 123 CO -0.02 0.58 0.49 0.58 0.37 0.00 0.00 175.52 177.53 3jqj h VAL 124 N 0.48 1.17 -0.10 3.16 2.07 -0.70 0.41 116.25 122.74 3jqj h VAL 124 Ca -0.00 -0.34 -0.00 0.00 0.82 0.00 0.00 66.70 67.18 3jqj h VAL 124 Cb 1.18 0.10 -0.00 0.00 -1.52 0.00 0.00 31.29 31.04 3jqj h VAL 124 CO 0.12 0.18 0.06 0.22 0.02 0.00 0.00 177.57 178.17 3jqj h TYR 125 N 0.99 0.13 -0.55 1.57 3.20 -1.00 -2.16 116.97 119.15 3jqj h TYR 125 Ca 0.28 0.00 0.03 0.00 3.14 0.00 0.00 58.73 62.18 3jqj h TYR 125 Cb -0.09 -0.04 -0.03 0.00 1.54 0.00 0.00 36.73 38.11 3jqj h TYR 125 CO -0.02 0.12 0.37 0.22 -1.64 0.00 0.00 178.16 177.20 3jqj h ASP 126 N 0.11 0.57 1.11 -2.11 3.58 -0.50 0.25 116.42 119.43 3jqj h ASP 126 Ca 0.04 -0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.48 3jqj h ASP 126 Cb 0.02 -0.13 0.00 0.00 1.72 0.00 0.00 39.33 40.94 3jqj h ASP 126 CO -0.01 0.39 0.00 0.23 -2.88 0.00 0.00 179.24 176.98 3jqj n MET 127 N -4.47 0.06 0.00 0.28 2.81 0.08 -4.05 117.12 111.84 3jqj n MET 127 Ca 0.06 0.05 0.00 0.00 -1.81 0.00 0.00 57.70 56.00 3jqj n MET 127 Cb 0.12 -1.57 0.00 0.00 -0.71 0.00 0.00 33.22 31.06 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 -1.68 0.18 0.31 4.03 4.77 -0.85 -4.21 117.00 119.53 3jqj n LEU 128 Ca 0.07 -0.35 0.19 0.00 -0.03 0.00 0.00 56.01 55.89 3jqj n LEU 128 Cb 0.36 0.00 1.03 0.00 -2.33 0.00 0.00 43.42 42.48 3jqj n LEU 128 CO 0.28 0.04 1.16 0.07 -1.33 0.00 0.00 177.39 177.61 3jqj h LYS 129 N 0.00 0.00 0.00 3.23 2.10 -0.65 0.94 116.57 122.19 3jqj h LYS 129 Ca 0.00 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.63 3jqj h LYS 129 Cb 0.08 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.41 3jqj h LYS 129 CO 0.00 0.00 -0.11 0.00 -2.00 0.00 0.00 179.45 177.34 3jqj h ALA 130 N 1.88 1.19 0.12 0.07 0.00 -1.84 -2.41 119.26 118.25 3jqj h ALA 130 Ca 0.01 -0.10 -0.33 0.00 0.00 0.00 0.00 54.91 54.49 3jqj h ALA 130 Cb 0.17 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 3jqj h ALA 130 CO -0.00 0.14 -1.73 0.00 0.00 0.00 0.00 179.25 177.66 3jqj h ALA 131 N 1.89 0.36 -1.96 0.00 0.00 -1.19 -3.46 119.26 114.90 3jqj h ALA 131 Ca -0.00 -1.24 0.06 0.00 0.00 0.00 0.00 54.91 53.73 3jqj h ALA 131 Cb 0.39 0.46 -0.21 0.00 0.00 0.00 0.00 17.79 18.43 3jqj h ALA 131 CO 0.01 1.23 -0.17 -1.12 0.00 0.00 0.00 179.25 179.21 3jqj s SER 132 N -6.94 -1.08 0.00 0.00 0.01 -0.92 -4.73 113.70 100.05 3jqj s SER 132 Ca -0.13 1.46 0.28 0.00 1.31 0.00 0.00 55.95 58.87 3jqj s SER 132 Cb 0.07 2.20 1.08 0.00 0.21 0.00 0.00 66.02 69.58 3jqj s SER 132 CO 0.83 -0.22 1.78 0.29 0.41 0.00 0.00 173.24 176.32 3jqj n LYS 133 N 5.44 0.50 -0.07 12.44 5.02 -1.15 -3.64 118.16 136.69 3jqj n LYS 133 Ca -0.11 -0.19 0.10 0.00 -2.02 0.00 0.00 58.31 56.10 3jqj n LYS 133 Cb 0.49 -1.50 0.40 0.00 -0.02 0.00 0.00 35.03 34.40 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 1.35 0.07 3.63 0.72 0.00 -1.26 -4.93 105.19 104.77 3jqj n GLY 134 Ca 0.12 -0.37 -0.40 0.00 0.00 0.00 0.00 46.02 45.37 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 0.14 3.23 -4.25 0.99 4.77 -1.24 -4.99 117.00 115.65 3jqj n LEU 135 Ca 0.16 0.98 -0.28 0.00 -0.03 0.00 0.00 56.01 56.83 3jqj n LEU 135 Cb 0.28 -1.39 -0.16 0.00 -2.33 0.00 0.00 43.42 39.82 3jqj n LEU 135 CO 0.12 -1.42 -0.54 -0.69 -1.33 0.00 0.00 177.39 173.53 3jqj s VAL 136 N -1.33 1.77 -0.66 4.08 1.01 -1.21 -5.00 120.40 119.05 3jqj s VAL 136 Ca 0.66 -0.95 -0.19 0.00 0.00 0.00 0.00 61.98 61.50 3jqj s VAL 136 Cb -0.50 -1.47 0.12 0.00 0.00 0.00 0.00 36.38 34.52 3jqj s VAL 136 CO 0.54 0.50 0.79 -0.63 0.00 0.00 0.00 175.10 176.30 3jqj s ILE 137 N -0.48 4.84 0.07 2.22 1.01 -1.26 0.15 121.20 127.76 3jqj s ILE 137 Ca 0.07 -1.16 -0.23 0.00 0.00 0.00 0.00 60.65 59.33 3jqj s ILE 137 Cb -0.09 -4.54 -0.15 0.00 0.01 0.00 0.00 42.46 37.68 3jqj s ILE 137 CO -0.00 -1.20 1.66 0.77 0.00 0.00 0.00 174.94 176.17 3jqj h SER 138 N 9.04 0.01 -5.04 3.58 4.64 -1.75 -3.47 113.55 120.57 3jqj h SER 138 Ca -0.20 -0.08 -0.05 0.00 -0.47 0.00 0.00 61.79 60.99 3jqj h SER 138 Cb 1.07 -0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.02 3jqj h SER 138 CO 1.08 0.09 0.03 0.00 -0.87 0.00 0.00 176.83 177.16 3jqj s GLN 139 N -5.87 1.11 -0.04 4.77 -2.07 -1.26 -5.02 119.66 111.28 3jqj s GLN 139 Ca -0.13 -0.48 -0.01 0.00 -1.82 0.00 0.00 55.36 52.91 3jqj s GLN 139 Cb 0.05 0.50 0.03 0.00 -1.09 0.00 0.00 33.01 32.50 3jqj s GLN 139 CO 0.66 -0.44 0.03 0.08 -1.32 0.00 0.00 175.29 174.31 3jqj s VAL 140 N -3.30 0.07 0.02 3.63 1.01 -1.26 -1.94 120.40 118.62 3jqj s VAL 140 Ca -0.01 0.25 -0.17 0.00 0.00 0.00 0.00 61.98 62.06 3jqj s VAL 140 Cb 0.00 -0.25 0.03 0.00 0.00 0.00 0.00 36.38 36.16 3jqj s VAL 140 CO -0.09 0.18 0.38 0.00 0.00 0.00 0.00 175.10 175.57 3jqj s ARG 141 N 1.70 0.83 0.31 2.72 1.70 -0.50 -5.00 118.95 120.71 3jqj s ARG 141 Ca -0.00 -0.29 -0.27 0.00 -0.47 0.00 0.00 55.73 54.70 3jqj s ARG 141 Cb -0.13 0.37 -0.10 0.00 -0.57 0.00 0.00 34.95 34.53 3jqj s ARG 141 CO -0.03 -0.26 0.98 -1.17 -1.08 0.00 0.00 175.30 173.74 3jqj s LEU 142 N -1.73 4.39 -0.10 -1.89 2.96 -1.26 -1.46 118.68 119.60 3jqj s LEU 142 Ca -0.08 1.95 0.03 0.00 -0.22 0.00 0.00 54.13 55.81 3jqj s LEU 142 Cb -0.02 -3.92 -0.08 0.00 0.50 0.00 0.00 46.19 42.67 3jqj s LEU 142 CO 0.01 -0.11 -0.05 0.18 -1.32 0.00 0.00 176.35 175.06 3jqj n LEU 143 N 0.71 1.97 -3.46 -0.68 4.77 0.58 -4.64 117.00 116.23 3jqj n LEU 143 Ca 0.01 -0.04 -0.14 0.00 -0.03 0.00 0.00 56.01 55.81 3jqj n LEU 143 Cb 0.49 -0.17 -0.04 0.00 -2.33 0.00 0.00 43.42 41.37 3jqj n LEU 143 CO 0.47 0.52 0.43 -2.28 -1.33 0.00 0.00 177.39 175.19 3jqj s HIS 144 N -2.21 -0.58 -0.12 -1.77 5.04 -1.00 -0.85 115.29 113.80 3jqj s HIS 144 Ca -0.11 0.64 -0.29 0.00 -1.54 0.00 0.00 55.06 53.76 3jqj s HIS 144 Cb 0.03 0.50 0.08 0.00 0.04 0.00 0.00 32.58 33.23 3jqj s HIS 144 CO 0.28 -0.74 0.75 -1.59 -2.34 0.00 0.00 174.74 171.10 3jqj s LYS 145 N -2.70 0.92 0.10 2.88 0.00 -0.63 -0.65 119.74 119.65 3jqj s LYS 145 Ca -0.04 0.42 -0.08 0.00 0.00 0.00 0.00 55.97 56.27 3jqj s LYS 145 Cb -0.01 0.44 -0.01 0.00 0.00 0.00 0.00 37.83 38.25 3jqj s LYS 145 CO -0.04 -0.25 0.19 0.00 0.00 0.00 0.00 175.35 175.25 3jqj s ALA 146 N -0.77 -0.12 0.00 0.59 0.00 -0.57 -1.07 121.76 119.82 3jqj s ALA 146 Ca -0.07 -0.71 0.00 0.00 0.00 0.00 0.00 51.96 51.18 3jqj s ALA 146 Cb -0.01 0.54 0.00 0.00 0.00 0.00 0.00 23.12 23.64 3jqj s ALA 146 CO 0.06 -0.52 0.00 0.41 0.00 0.00 0.00 175.76 175.71 3jqj n GLY 147 N -0.07 1.90 6.91 0.00 0.00 -1.25 -2.34 105.19 110.32 3jqj n GLY 147 Ca -0.14 -2.03 0.00 0.00 0.00 0.00 0.00 46.02 43.86 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 1.01 -1.64 0.07 -0.02 0.00 -1.26 -2.97 105.19 100.38 3jqj n GLY 148 Ca 0.00 -1.25 -0.13 0.00 0.00 0.00 0.00 46.02 44.64 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 -0.06 0.00 1.61 3.64 -1.97 -3.20 116.57 116.59 3jqj h LYS 149 Ca 0.00 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 3jqj h LYS 149 Cb 0.01 0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 31.84 3jqj h LYS 149 CO 0.00 0.25 -0.11 0.66 -2.27 0.00 0.00 179.45 177.98 3jqj h SER 150 N -0.37 0.00 0.00 4.20 4.64 -2.03 -3.48 113.55 116.52 3jqj h SER 150 Ca -0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 3jqj h SER 150 Cb 0.33 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.42 3jqj h SER 150 CO 0.01 0.11 0.00 0.61 -0.87 0.00 0.00 176.83 176.69 3jqj n GLY 151 N -0.82 0.90 3.74 -0.77 0.00 -1.16 -4.89 105.19 102.19 3jqj n GLY 151 Ca -0.02 -0.81 -0.41 0.00 0.00 0.00 0.00 46.02 44.78 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 4.31 -0.05 1.61 2.56 -1.26 -3.94 118.70 121.92 3jqj s GLU 152 Ca 0.00 2.22 -0.04 0.00 0.00 0.00 0.00 54.97 57.14 3jqj s GLU 152 Cb 0.00 -3.14 0.02 0.00 2.00 0.00 0.00 34.13 33.00 3jqj s GLU 152 CO 0.00 -0.37 0.14 -0.46 -0.56 0.00 0.00 175.26 174.00 3jqj s TRP 153 N 0.12 -0.15 -0.07 5.30 -0.00 -0.23 -5.00 118.94 118.90 3jqj s TRP 153 Ca 0.59 0.38 -0.06 0.00 -0.00 0.00 0.00 56.10 57.01 3jqj s TRP 153 Cb -0.40 0.03 0.02 0.00 -0.00 0.00 0.00 33.47 33.13 3jqj s TRP 153 CO 0.41 -0.08 0.19 0.50 -0.00 0.00 0.00 176.95 177.96 3jqj s ARG 154 N 0.22 0.21 0.27 5.86 3.52 -1.26 -1.61 118.95 126.15 3jqj s ARG 154 Ca -0.01 0.29 -0.30 0.00 -0.13 0.00 0.00 55.73 55.58 3jqj s ARG 154 Cb -0.02 0.07 -0.10 0.00 -1.56 0.00 0.00 34.95 33.34 3jqj s ARG 154 CO -0.01 -0.04 1.43 0.50 -0.81 0.00 0.00 175.30 176.37 3jqj s ARG 155 N 0.24 4.27 0.00 5.12 3.52 -0.03 -4.99 118.95 127.08 3jqj s ARG 155 Ca -0.01 2.31 0.18 0.00 -0.13 0.00 0.00 55.73 58.08 3jqj s ARG 155 Cb -0.03 -3.09 1.08 0.00 -1.56 0.00 0.00 34.95 31.35 3jqj s ARG 155 CO -0.01 -0.40 1.47 -0.85 -0.81 0.00 0.00 175.30 174.71