#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 3.69 0.56 1.61 1.70 -1.26 -5.04 118.95 120.21 3jqj s ARG 10 Ca 0.00 0.35 -0.21 0.00 -0.47 0.00 0.00 55.73 55.40 3jqj s ARG 10 Cb 0.00 -2.41 -0.04 0.00 -0.57 0.00 0.00 34.95 31.93 3jqj s ARG 10 CO 0.00 -0.06 1.33 -2.14 -1.08 0.00 0.00 175.30 173.34 3jqj s PRO 11 N -4.08 3.10 -0.08 3.89 0.02 -1.26 -5.04 135.00 131.55 3jqj s PRO 11 Ca 0.49 2.15 -0.30 0.00 0.02 0.00 0.00 61.00 63.36 3jqj s PRO 11 Cb -0.10 -2.19 0.09 0.00 0.02 0.00 0.00 34.50 32.31 3jqj s PRO 11 CO 0.35 -1.20 0.79 -0.98 -0.33 0.00 0.00 177.00 175.64 3jqj s ARG 12 N -2.98 0.90 -0.57 5.54 1.70 -1.26 -5.10 118.95 117.18 3jqj s ARG 12 Ca 0.73 0.18 -0.20 0.00 -0.47 0.00 0.00 55.73 55.97 3jqj s ARG 12 Cb -0.39 0.42 0.08 0.00 -0.57 0.00 0.00 34.95 34.50 3jqj s ARG 12 CO 0.45 -0.29 0.72 1.41 -1.08 0.00 0.00 175.30 176.51 3jqj s MET 13 N -1.31 3.09 -0.06 3.89 -2.45 -1.26 -4.88 119.30 116.31 3jqj s MET 13 Ca -0.07 -1.08 -0.36 0.00 -1.25 0.00 0.00 55.69 52.93 3jqj s MET 13 Cb -0.00 -4.20 -0.18 0.00 1.25 0.00 0.00 34.83 31.70 3jqj s MET 13 CO 0.06 -1.47 1.01 0.28 1.05 0.00 0.00 175.02 175.95 3jqj n VAL 14 N 5.64 0.00 -2.42 10.11 0.31 -1.26 -4.84 118.33 125.87 3jqj n VAL 14 Ca -0.07 0.00 -0.43 0.00 -0.01 0.00 0.00 64.34 63.83 3jqj n VAL 14 Cb 0.44 -0.06 -0.02 0.00 -0.91 0.00 0.00 33.84 33.29 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 0.34 6.66 -0.11 4.52 3.68 -1.26 -4.86 116.67 125.65 3jqj s ASP 15 Ca 0.82 1.20 0.14 0.00 2.13 0.00 0.00 52.55 56.85 3jqj s ASP 15 Cb -1.16 -2.54 0.26 0.00 -1.45 0.00 0.00 42.92 38.04 3jqj s ASP 15 CO 0.54 -1.09 1.13 1.33 0.13 0.00 0.00 175.17 177.21 3jqj n VAL 16 N 6.23 1.41 -0.27 1.11 0.24 -1.26 -4.85 118.33 120.94 3jqj n VAL 16 Ca 0.15 -1.87 0.04 0.00 -2.04 0.00 0.00 64.34 60.62 3jqj n VAL 16 Cb 0.47 0.00 0.18 0.00 -1.47 0.00 0.00 33.84 33.01 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 2.14 0.80 -0.09 3.34 2.02 -1.98 -1.74 112.91 117.40 3jqj h THR 17 Ca -0.02 -0.21 0.00 0.00 0.77 0.00 0.00 66.41 66.95 3jqj h THR 17 Cb 1.15 0.12 0.00 0.00 -1.74 0.00 0.00 68.15 67.68 3jqj h THR 17 CO 0.01 0.11 0.00 -0.62 0.37 0.00 0.00 175.52 175.39 3jqj n GLU 18 N -4.86 1.39 -2.92 6.66 -0.58 -1.26 -4.88 120.64 114.18 3jqj n GLU 18 Ca 0.14 -0.58 -0.38 0.00 -0.42 0.00 0.00 57.16 55.91 3jqj n GLU 18 Cb 0.34 -1.35 -0.06 0.00 -0.57 0.00 0.00 31.44 29.80 3jqj n GLU 18 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 3jqj s LYS 19 N -1.89 4.56 0.43 3.49 1.02 -0.66 -5.03 119.74 121.66 3jqj s LYS 19 Ca 0.30 1.20 -0.23 0.00 0.02 0.00 0.00 55.97 57.25 3jqj s LYS 19 Cb 0.15 -3.10 -0.08 0.00 -0.52 0.00 0.00 37.83 34.28 3jqj s LYS 19 CO 0.24 0.47 1.12 -1.25 -0.92 0.00 0.00 175.35 175.01 3jqj s PRO 20 N -1.48 3.94 0.06 -1.68 0.04 -1.26 -4.81 135.00 129.80 3jqj s PRO 20 Ca 0.41 1.67 -0.30 0.00 0.04 0.00 0.00 61.00 62.81 3jqj s PRO 20 Cb -0.22 -2.47 -0.05 0.00 0.04 0.00 0.00 34.50 31.80 3jqj s PRO 20 CO 0.26 -0.37 1.02 -1.21 0.04 0.00 0.00 177.00 176.74 3jqj s GLU 21 N -2.60 4.58 0.06 4.56 2.02 -1.26 -4.44 118.70 121.62 3jqj s GLU 21 Ca 0.61 1.51 -0.03 0.00 0.02 0.00 0.00 54.97 57.08 3jqj s GLU 21 Cb -0.26 -3.40 -0.03 0.00 0.10 0.00 0.00 34.13 30.54 3jqj s GLU 21 CO 0.32 0.00 0.02 0.95 0.02 0.00 0.00 175.26 176.57 3jqj s THR 22 N 0.62 0.20 -0.03 3.63 -4.23 -0.46 -4.84 115.64 110.53 3jqj s THR 22 Ca 0.51 -1.69 -0.30 0.00 -1.18 0.00 0.00 61.69 59.04 3jqj s THR 22 Cb -0.24 -1.50 -0.05 0.00 1.34 0.00 0.00 72.50 72.05 3jqj s THR 22 CO 0.29 -0.92 1.50 -0.36 -0.54 0.00 0.00 174.62 174.60 3jqj s PHE 23 N -3.91 2.49 0.12 3.99 2.99 -1.26 -2.05 117.98 120.34 3jqj s PHE 23 Ca 0.07 0.56 0.08 0.00 0.00 0.00 0.00 56.93 57.64 3jqj s PHE 23 Cb 0.07 -3.77 -0.04 0.00 0.00 0.00 0.00 43.02 39.29 3jqj s PHE 23 CO -0.10 -3.03 -0.20 1.03 -0.00 0.00 0.00 175.22 172.92 3jqj s ARG 24 N 3.15 1.15 0.01 0.44 0.52 0.24 -4.28 118.95 120.17 3jqj s ARG 24 Ca 0.67 -1.22 -0.10 0.00 -0.52 0.00 0.00 55.73 54.57 3jqj s ARG 24 Cb -0.32 -1.37 0.01 0.00 0.52 0.00 0.00 34.95 33.79 3jqj s ARG 24 CO 0.27 0.31 0.20 -0.08 0.02 0.00 0.00 175.30 176.02 3jqj s THR 25 N -1.37 0.08 -0.16 0.02 -1.32 -0.85 -1.92 115.64 110.11 3jqj s THR 25 Ca 0.08 -0.68 -0.16 0.00 -1.21 0.00 0.00 61.69 59.73 3jqj s THR 25 Cb -0.09 -0.60 0.04 0.00 -1.51 0.00 0.00 72.50 70.35 3jqj s THR 25 CO 0.05 -0.37 0.45 0.00 -2.21 0.00 0.00 174.62 172.53 3jqj s ALA 26 N -1.65 -1.11 -0.04 11.08 0.00 -0.82 -1.35 121.76 127.87 3jqj s ALA 26 Ca -0.12 1.25 0.02 0.00 0.00 0.00 0.00 51.96 53.11 3jqj s ALA 26 Cb -0.05 -0.71 0.01 0.00 0.00 0.00 0.00 23.12 22.37 3jqj s ALA 26 CO 0.01 -0.22 -0.09 0.99 0.00 0.00 0.00 175.76 176.45 3jqj s THR 27 N 0.19 0.87 0.28 0.00 2.01 0.14 -1.37 115.64 117.75 3jqj s THR 27 Ca -0.00 -0.36 0.02 0.00 0.31 0.00 0.00 61.69 61.65 3jqj s THR 27 Cb -0.03 -0.80 -0.04 0.00 0.01 0.00 0.00 72.50 71.63 3jqj s THR 27 CO 0.01 0.28 0.13 0.00 -0.69 0.00 0.00 174.62 174.35 3jqj s ALA 28 N 0.49 1.84 0.17 7.40 0.00 -0.56 0.27 121.76 131.37 3jqj s ALA 28 Ca -0.09 -1.79 -0.09 0.00 0.00 0.00 0.00 51.96 49.99 3jqj s ALA 28 Cb -0.12 1.10 -0.01 0.00 0.00 0.00 0.00 23.12 24.09 3jqj s ALA 28 CO 0.02 -0.48 0.30 -1.83 0.00 0.00 0.00 175.76 173.76 3jqj s GLU 29 N -3.94 1.20 0.11 0.00 -1.05 -0.03 -1.62 118.70 113.36 3jqj s GLU 29 Ca 0.37 -1.19 -0.22 0.00 -0.15 0.00 0.00 54.97 53.77 3jqj s GLU 29 Cb 0.06 0.38 0.06 0.00 -0.44 0.00 0.00 34.13 34.19 3jqj s GLU 29 CO 0.15 -0.44 0.54 0.00 0.95 0.00 0.00 175.26 176.46 3jqj s ALA 30 N -3.98 -1.38 0.10 -0.84 0.00 -0.02 -1.05 121.76 114.59 3jqj s ALA 30 Ca 0.18 0.46 0.05 0.00 0.00 0.00 0.00 51.96 52.65 3jqj s ALA 30 Cb 0.03 0.64 -0.03 0.00 0.00 0.00 0.00 23.12 23.75 3jqj s ALA 30 CO 0.01 -0.64 -0.14 -0.06 0.00 0.00 0.00 175.76 174.94 3jqj s PHE 31 N -3.21 1.28 -0.16 0.00 0.40 0.16 -0.36 117.98 116.09 3jqj s PHE 31 Ca -0.01 -0.53 -0.00 0.00 -0.60 0.00 0.00 56.93 55.79 3jqj s PHE 31 Cb -0.00 -0.69 0.04 0.00 0.51 0.00 0.00 43.02 42.87 3jqj s PHE 31 CO -0.08 0.09 -0.08 0.08 0.70 0.00 0.00 175.22 175.93 3jqj s VAL 32 N -1.81 1.26 -0.10 -0.44 1.01 -0.54 0.52 120.40 120.28 3jqj s VAL 32 Ca 0.04 -0.64 -0.22 0.00 0.00 0.00 0.00 61.98 61.16 3jqj s VAL 32 Cb -0.07 -1.35 -0.03 0.00 0.00 0.00 0.00 36.38 34.93 3jqj s VAL 32 CO 0.02 0.23 0.66 -1.61 0.00 0.00 0.00 175.10 174.40 3jqj s GLU 33 N 1.58 4.37 0.19 2.72 2.02 0.27 -1.10 118.70 128.75 3jqj s GLU 33 Ca 0.02 0.77 0.00 0.00 0.02 0.00 0.00 54.97 55.78 3jqj s GLU 33 Cb -0.15 -3.48 -0.04 0.00 0.10 0.00 0.00 34.13 30.57 3jqj s GLU 33 CO -0.08 0.00 0.37 -0.51 0.02 0.00 0.00 175.26 175.06 3jqj s LEU 34 N 1.04 4.25 0.52 1.80 1.43 -0.03 -3.09 118.68 124.62 3jqj s LEU 34 Ca 0.34 0.34 0.02 0.00 -1.03 0.00 0.00 54.13 53.81 3jqj s LEU 34 Cb -0.17 -3.10 0.03 0.00 0.03 0.00 0.00 46.19 42.98 3jqj s LEU 34 CO 0.15 -0.02 0.73 0.42 0.23 0.00 0.00 176.35 177.86 3jqj s THR 35 N -1.84 2.79 0.29 5.49 -4.23 -1.26 -4.89 115.64 111.99 3jqj s THR 35 Ca 0.37 -0.72 0.02 0.00 -1.18 0.00 0.00 61.69 60.18 3jqj s THR 35 Cb -0.11 -3.02 0.10 0.00 1.34 0.00 0.00 72.50 70.81 3jqj s THR 35 CO 0.29 -0.02 1.77 -0.08 -0.54 0.00 0.00 174.62 176.05 3jqj h GLU 36 N 0.19 0.58 -0.29 3.99 4.57 -1.99 -0.30 114.58 121.33 3jqj h GLU 36 Ca -0.42 -0.17 -0.05 0.00 -1.18 0.00 0.00 59.36 57.54 3jqj h GLU 36 Cb 1.29 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 29.81 3jqj h GLU 36 CO 0.51 0.69 0.00 0.93 -1.18 0.00 0.00 179.01 179.96 3jqj h GLU 37 N 0.53 0.51 -0.06 1.92 3.07 -1.94 0.60 114.58 119.22 3jqj h GLU 37 Ca 0.10 -0.16 0.00 0.00 -0.50 0.00 0.00 59.36 58.80 3jqj h GLU 37 Cb 0.52 -0.05 -0.01 0.00 -0.84 0.00 0.00 28.75 28.37 3jqj h GLU 37 CO 0.03 0.66 0.02 0.00 -1.40 0.00 0.00 179.01 178.32 3jqj h ALA 38 N 0.83 0.06 -0.69 3.43 0.00 -1.78 0.15 119.26 121.26 3jqj h ALA 38 Ca 0.08 0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.03 3jqj h ALA 38 Cb 0.43 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.17 3jqj h ALA 38 CO 0.01 -0.46 0.43 1.25 0.00 0.00 0.00 179.25 180.48 3jqj h LEU 39 N 0.05 0.69 0.02 0.00 5.85 -0.95 0.23 115.31 121.20 3jqj h LEU 39 Ca 0.02 0.01 -0.00 0.00 0.84 0.00 0.00 57.88 58.75 3jqj h LEU 39 Cb 0.01 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 40.90 3jqj h LEU 39 CO -0.02 0.47 -0.01 -1.28 -0.34 0.00 0.00 178.44 177.26 3jqj h SER 40 N 0.82 -0.02 -0.74 1.25 0.87 -0.38 -0.48 113.55 114.87 3jqj h SER 40 Ca 0.28 -0.08 0.00 0.00 -1.23 0.00 0.00 61.79 60.76 3jqj h SER 40 Cb 0.05 0.01 -0.04 0.00 -0.44 0.00 0.00 62.40 61.98 3jqj h SER 40 CO -0.12 0.07 0.47 0.00 -0.53 0.00 0.00 176.83 176.72 3jqj h ALA 41 N 0.86 0.94 -0.17 6.23 0.00 -0.34 -1.98 119.26 124.79 3jqj h ALA 41 Ca -0.00 -0.07 0.02 0.00 0.00 0.00 0.00 54.91 54.86 3jqj h ALA 41 Cb 0.11 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 3jqj h ALA 41 CO 0.00 0.38 0.04 1.25 0.00 0.00 0.00 179.25 180.92 3jqj h LEU 42 N 1.00 0.03 -2.15 0.00 5.85 -0.31 0.11 115.31 119.85 3jqj h LEU 42 Ca 0.27 0.02 0.00 0.00 0.84 0.00 0.00 57.88 59.01 3jqj h LEU 42 Cb -0.08 0.03 0.00 0.00 0.37 0.00 0.00 40.66 40.97 3jqj h LEU 42 CO -0.05 0.04 0.00 -0.33 -0.34 0.00 0.00 178.44 177.76 3jqj h GLU 43 N 0.12 0.00 -0.28 1.25 5.08 -0.75 -1.79 114.58 118.21 3jqj h GLU 43 Ca 0.08 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 3jqj h GLU 43 Cb 0.06 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.31 3jqj h GLU 43 CO -0.09 0.00 0.00 1.63 -1.00 0.00 0.00 179.01 179.55 3jqj n LYS 44 N -2.96 2.13 0.00 2.33 5.02 -0.43 -4.92 118.16 119.33 3jqj n LYS 44 Ca -0.01 -1.70 0.00 0.00 -2.02 0.00 0.00 58.31 54.58 3jqj n LYS 44 Cb 0.16 -1.45 0.00 0.00 -0.02 0.00 0.00 35.03 33.72 3jqj n LYS 44 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3jqj n GLY 45 N 1.32 0.75 0.00 0.72 0.00 -0.67 -4.99 105.19 102.32 3jqj n GLY 45 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.20 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 -1.71 -0.11 0.64 -0.02 0.00 0.27 -3.78 105.19 100.48 3jqj n GLY 46 Ca 0.00 -2.22 0.06 0.00 0.00 0.00 0.00 46.02 43.86 3jqj n GLY 46 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 3jqj n VAL 47 N 0.00 1.25 0.00 1.61 0.24 -1.26 -4.60 118.33 115.57 3jqj n VAL 47 Ca 0.00 -1.18 0.00 0.00 -2.04 0.00 0.00 64.34 61.12 3jqj n VAL 47 Cb 0.00 0.35 0.00 0.00 -1.47 0.00 0.00 33.84 32.72 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 0.24 0.85 0.03 7.63 0.00 -1.26 -4.95 105.19 107.72 3jqj n GLY 48 Ca 0.13 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.26 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 -0.78 0.37 0.00 1.61 5.02 -1.26 -5.09 118.16 118.03 3jqj n LYS 49 Ca 0.00 -0.06 0.00 0.00 -2.02 0.00 0.00 58.31 56.23 3jqj n LYS 49 Cb 0.00 -1.57 0.00 0.00 -0.02 0.00 0.00 35.03 33.44 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 1.35 1.40 3.60 0.72 0.00 -1.26 -5.03 105.19 105.96 3jqj n GLY 50 Ca 0.00 -2.12 -0.43 0.00 0.00 0.00 0.00 46.02 43.47 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 5.75 0.21 1.61 -1.08 -1.25 -4.43 116.67 117.47 3jqj s ASP 51 Ca 0.00 1.52 -0.10 0.00 -0.52 0.00 0.00 52.55 53.45 3jqj s ASP 51 Cb 0.00 -2.52 0.29 0.00 -1.46 0.00 0.00 42.92 39.22 3jqj s ASP 51 CO 0.00 -1.79 1.72 -0.65 0.52 0.00 0.00 175.17 174.97 3jqj h PRO 52 N 13.61 0.30 -0.21 4.34 0.11 -1.88 -2.14 132.00 146.13 3jqj h PRO 52 Ca -0.36 -0.02 -0.16 0.00 0.11 0.00 0.00 66.00 65.57 3jqj h PRO 52 Cb 1.19 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.23 3jqj h PRO 52 CO 1.00 0.20 -0.53 -0.07 -0.21 0.00 0.00 178.00 178.39 3jqj h LEU 53 N 0.31 0.68 -0.09 2.35 3.38 -1.93 -1.80 115.31 118.21 3jqj h LEU 53 Ca 0.31 -0.36 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 3jqj h LEU 53 Cb 0.43 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 40.99 3jqj h LEU 53 CO -0.36 1.08 -0.01 0.58 0.09 0.00 0.00 178.44 179.82 3jqj h VAL 54 N 0.48 1.27 -0.67 1.22 2.07 -1.87 -1.51 116.25 117.25 3jqj h VAL 54 Ca 0.01 -0.86 -0.08 0.00 0.82 0.00 0.00 66.70 66.60 3jqj h VAL 54 Cb 1.08 1.67 -0.03 0.00 -1.52 0.00 0.00 31.29 32.49 3jqj h VAL 54 CO 0.10 0.24 0.11 0.58 0.02 0.00 0.00 177.57 178.62 3jqj h VAL 55 N -0.14 1.26 -0.73 2.57 2.07 -1.43 -2.80 116.25 117.05 3jqj h VAL 55 Ca 0.02 -1.04 -0.07 0.00 0.82 0.00 0.00 66.70 66.44 3jqj h VAL 55 Cb 0.38 0.64 -0.03 0.00 -1.52 0.00 0.00 31.29 30.77 3jqj h VAL 55 CO 0.01 0.39 0.20 0.00 0.02 0.00 0.00 177.57 178.19 3jqj h ALA 56 N 1.05 0.96 -0.67 1.67 0.00 -1.30 -0.67 119.26 120.31 3jqj h ALA 56 Ca 0.20 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 3jqj h ALA 56 Cb 0.45 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.92 3jqj h ALA 56 CO 0.01 0.67 0.30 0.37 0.00 0.00 0.00 179.25 180.60 3jqj h GLN 57 N 1.10 0.97 -0.38 0.00 -0.00 -1.13 -0.90 115.11 114.78 3jqj h GLN 57 Ca 0.23 -0.16 -0.11 0.00 -0.00 0.00 0.00 58.65 58.62 3jqj h GLN 57 Cb 0.34 -0.17 -0.01 0.00 0.00 0.00 0.00 27.48 27.65 3jqj h GLN 57 CO -0.00 0.79 -0.20 1.25 0.00 0.00 0.00 178.83 180.67 3jqj h LEU 58 N 0.93 0.83 -1.52 -2.39 5.85 -1.34 -2.81 115.31 114.87 3jqj h LEU 58 Ca 0.23 -0.41 0.02 0.00 0.84 0.00 0.00 57.88 58.56 3jqj h LEU 58 Cb 0.15 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 40.92 3jqj h LEU 58 CO -0.02 1.06 0.35 0.00 -0.34 0.00 0.00 178.44 179.49 3jqj h ALA 59 N 0.80 1.70 -0.53 1.25 0.00 -0.75 -1.90 119.26 119.84 3jqj h ALA 59 Ca 0.08 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.88 3jqj h ALA 59 Cb 0.75 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 3jqj h ALA 59 CO 0.06 0.25 -0.01 0.78 0.00 0.00 0.00 179.25 180.33 3jqj h GLY 60 N 0.64 1.01 0.88 0.00 0.00 -0.93 0.57 103.07 105.24 3jqj h GLY 60 Ca 0.21 -0.75 -0.01 0.00 0.00 0.00 0.00 47.33 46.78 3jqj h GLY 60 CO -0.05 0.69 0.05 -2.22 0.00 0.00 0.00 176.54 175.01 3jqj h ILE 61 N 0.81 1.14 -0.94 2.60 2.04 -1.15 -1.84 117.51 120.16 3jqj h ILE 61 Ca 0.15 -0.41 -0.00 0.00 1.00 0.00 0.00 64.86 65.60 3jqj h ILE 61 Cb 0.54 1.18 -0.05 0.00 -0.74 0.00 0.00 36.82 37.76 3jqj h ILE 61 CO 0.03 0.12 0.58 -0.07 0.00 0.00 0.00 178.15 178.81 3jqj h LEU 62 N 0.05 1.11 -0.79 1.44 3.38 -1.28 -2.57 115.31 116.65 3jqj h LEU 62 Ca 0.04 -0.06 0.03 0.00 0.09 0.00 0.00 57.88 57.98 3jqj h LEU 62 Cb 0.15 -0.28 -0.05 0.00 0.09 0.00 0.00 40.66 40.57 3jqj h LEU 62 CO -0.00 0.84 0.51 0.00 0.09 0.00 0.00 178.44 179.88 3jqj h ALA 63 N 1.35 1.03 -0.82 1.53 0.00 -0.56 -2.30 119.26 119.50 3jqj h ALA 63 Ca 0.34 -0.04 0.09 0.00 0.00 0.00 0.00 54.91 55.30 3jqj h ALA 63 Cb -0.08 -0.28 -0.07 0.00 0.00 0.00 0.00 17.79 17.36 3jqj h ALA 63 CO -0.07 0.34 0.47 0.00 0.00 0.00 0.00 179.25 179.99 3jqj h ALA 64 N 1.32 1.16 0.00 0.00 0.00 -0.92 -1.19 119.26 119.64 3jqj h ALA 64 Ca 0.31 0.03 -0.08 0.00 0.00 0.00 0.00 54.91 55.17 3jqj h ALA 64 Cb -0.02 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 3jqj h ALA 64 CO -0.10 0.10 -0.36 0.87 0.00 0.00 0.00 179.25 179.76 3jqj h LYS 65 N 0.79 0.00 -0.37 0.00 1.57 -1.38 -2.96 116.57 114.21 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 0.35 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.66 3jqj h LYS 65 CO -0.24 0.36 0.00 1.63 -0.57 0.00 0.00 179.45 180.63 3jqj n LYS 66 N -3.73 2.14 -0.23 3.15 5.02 -0.51 -4.55 118.16 119.44 3jqj n LYS 66 Ca -0.01 -1.74 0.03 0.00 -2.02 0.00 0.00 58.31 54.57 3jqj n LYS 66 Cb 0.45 -1.43 0.15 0.00 -0.02 0.00 0.00 35.03 34.18 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 3.17 0.70 0.00 -0.18 2.02 -1.21 -0.99 112.91 116.42 3jqj h THR 67 Ca 0.00 -0.14 -0.02 0.00 0.77 0.00 0.00 66.41 67.01 3jqj h THR 67 Cb 0.71 0.25 -0.00 0.00 -1.74 0.00 0.00 68.15 67.37 3jqj h THR 67 CO 0.00 0.08 -0.11 0.00 0.37 0.00 0.00 175.52 175.85 3jqj h ALA 68 N 1.49 1.29 0.00 6.16 0.00 -1.85 -0.67 119.26 125.68 3jqj h ALA 68 Ca 0.36 -0.10 -0.10 0.00 0.00 0.00 0.00 54.91 55.07 3jqj h ALA 68 Cb 0.51 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 3jqj h ALA 68 CO -0.37 0.14 -0.47 0.22 0.00 0.00 0.00 179.25 178.78 3jqj h ASP 69 N 0.00 0.00 0.19 0.00 -0.00 -1.51 -3.34 116.42 111.76 3jqj h ASP 69 Ca -0.00 0.00 -0.34 0.00 -0.00 0.00 0.00 57.03 56.69 3jqj h ASP 69 Cb 0.32 0.00 -0.06 0.00 -0.00 0.00 0.00 39.33 39.59 3jqj h ASP 69 CO 0.01 0.47 -2.12 0.18 -0.00 0.00 0.00 179.24 177.78 3jqj n LEU 70 N -3.27 0.43 -4.30 2.28 4.77 -0.75 -4.82 117.00 111.35 3jqj n LEU 70 Ca 0.02 0.16 -0.41 0.00 -0.03 0.00 0.00 56.01 55.75 3jqj n LEU 70 Cb 0.69 0.32 -0.10 0.00 -2.33 0.00 0.00 43.42 42.00 3jqj n LEU 70 CO 0.40 0.47 -0.10 -0.63 -1.33 0.00 0.00 177.39 176.19 3jqj s ILE 71 N -2.53 4.41 0.15 -0.08 -1.09 -0.34 -5.02 121.20 116.70 3jqj s ILE 71 Ca -0.09 -1.25 -0.22 0.00 -2.23 0.00 0.00 60.65 56.87 3jqj s ILE 71 Cb 0.07 -3.65 0.02 0.00 -1.58 0.00 0.00 42.46 37.33 3jqj s ILE 71 CO 0.82 -0.46 1.26 -2.65 -1.23 0.00 0.00 174.94 172.68 3jqj n PRO 72 N 4.97 -0.31 -0.21 2.79 -0.02 -1.26 -1.52 135.00 139.43 3jqj n PRO 72 Ca -0.11 1.24 0.07 0.00 -2.02 0.00 0.00 63.50 62.68 3jqj n PRO 72 Cb 0.44 -1.82 0.19 0.00 -0.02 0.00 0.00 33.50 32.28 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 -5.07 2.26 -4.76 2.45 4.77 -1.26 -4.93 117.00 110.45 3jqj n LEU 73 Ca 0.04 -1.13 -0.40 0.00 -0.03 0.00 0.00 56.01 54.49 3jqj n LEU 73 Cb 0.25 -0.28 -0.03 0.00 -2.33 0.00 0.00 43.42 41.02 3jqj n LEU 73 CO -0.12 0.56 0.84 0.00 -1.33 0.00 0.00 177.39 177.34 3jqj s HIS 75 N -1.24 3.83 0.07 0.00 3.76 -1.26 -4.88 115.29 115.58 3jqj s HIS 75 Ca 0.49 1.70 -0.30 0.00 -0.15 0.00 0.00 55.06 56.79 3jqj s HIS 75 Cb -0.33 -2.94 -0.06 0.00 1.11 0.00 0.00 32.58 30.37 3jqj s HIS 75 CO 0.42 0.31 1.13 -2.14 -0.85 0.00 0.00 174.74 173.61 3jqj s PRO 76 N -0.35 4.49 0.07 8.40 0.02 -1.26 -4.80 135.00 141.57 3jqj s PRO 76 Ca 0.42 1.69 -0.18 0.00 0.02 0.00 0.00 61.00 62.95 3jqj s PRO 76 Cb -0.23 -3.35 0.04 0.00 0.02 0.00 0.00 34.50 30.97 3jqj s PRO 76 CO 0.28 -0.14 0.42 -0.48 -0.33 0.00 0.00 177.00 176.74 3jqj s LEU 77 N 0.73 0.37 -0.35 -5.54 0.05 -1.26 -5.13 118.68 107.55 3jqj s LEU 77 Ca 0.55 -0.07 -0.28 0.00 0.05 0.00 0.00 54.13 54.38 3jqj s LEU 77 Cb -0.28 1.79 0.02 0.00 -2.05 0.00 0.00 46.19 45.67 3jqj s LEU 77 CO 0.30 -0.72 1.05 -2.16 -0.55 0.00 0.00 176.35 174.27 3jqj s PRO 78 N -2.83 3.98 0.22 1.48 0.04 -1.26 -5.03 135.00 131.61 3jqj s PRO 78 Ca -0.03 0.90 -0.30 0.00 0.04 0.00 0.00 61.00 61.61 3jqj s PRO 78 Cb -0.00 -3.77 -0.09 0.00 0.04 0.00 0.00 34.50 30.68 3jqj s PRO 78 CO -0.05 -0.97 0.96 -0.51 0.04 0.00 0.00 177.00 176.48 3jqj s LEU 79 N 3.70 4.62 0.00 -3.56 1.43 -1.26 -4.28 118.68 119.33 3jqj s LEU 79 Ca 0.44 1.96 0.12 0.00 -1.03 0.00 0.00 54.13 55.62 3jqj s LEU 79 Cb -0.11 -3.61 -0.04 0.00 0.03 0.00 0.00 46.19 42.45 3jqj s LEU 79 CO 0.18 0.09 0.63 0.35 0.23 0.00 0.00 176.35 177.83 3jqj n THR 80 N 1.67 0.00 -3.64 5.49 -2.24 0.34 -4.97 114.28 110.94 3jqj n THR 80 Ca -0.01 -0.33 -0.10 0.00 -2.27 0.00 0.00 64.05 61.34 3jqj n THR 80 Cb 0.47 1.09 -0.07 0.00 -2.10 0.00 0.00 70.33 69.73 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 -1.72 -0.19 -0.13 3.38 0.00 -1.12 -4.94 107.32 102.60 3jqj s GLY 81 Ca 0.08 2.60 -0.05 0.00 0.00 0.00 0.00 44.72 47.35 3jqj s GLY 81 CO 0.36 1.80 0.26 0.14 0.00 0.00 0.00 173.10 175.67 3jqj s VAL 82 N 0.21 -0.37 -0.07 1.40 1.01 -1.26 -0.76 120.40 120.56 3jqj s VAL 82 Ca 0.03 0.26 0.05 0.00 0.00 0.00 0.00 61.98 62.32 3jqj s VAL 82 Cb -0.05 -0.44 -0.00 0.00 0.00 0.00 0.00 36.38 35.89 3jqj s VAL 82 CO -0.05 0.11 -0.22 -1.61 0.00 0.00 0.00 175.10 173.33 3jqj s GLU 83 N 2.26 2.45 -0.03 2.72 0.41 -0.22 -5.00 118.70 121.29 3jqj s GLU 83 Ca -0.00 -0.79 0.01 0.00 -0.41 0.00 0.00 54.97 53.78 3jqj s GLU 83 Cb -0.12 -2.00 0.02 0.00 -1.78 0.00 0.00 34.13 30.25 3jqj s GLU 83 CO -0.09 0.26 -0.05 0.08 -0.49 0.00 0.00 175.26 174.98 3jqj s VAL 84 N 0.10 0.50 -0.15 2.63 1.01 -1.26 -0.86 120.40 122.37 3jqj s VAL 84 Ca -0.09 -0.14 0.01 0.00 0.00 0.00 0.00 61.98 61.76 3jqj s VAL 84 Cb -0.15 -0.51 0.02 0.00 0.00 0.00 0.00 36.38 35.74 3jqj s VAL 84 CO 0.05 0.20 -0.17 -0.13 0.00 0.00 0.00 175.10 175.05 3jqj s ARG 85 N 0.71 2.56 -0.23 2.72 1.81 0.75 -4.98 118.95 122.29 3jqj s ARG 85 Ca -0.09 -0.67 0.02 0.00 -1.72 0.00 0.00 55.73 53.27 3jqj s ARG 85 Cb -0.12 -2.24 0.05 0.00 -0.45 0.00 0.00 34.95 32.20 3jqj s ARG 85 CO 0.00 -0.17 -0.10 0.08 -0.68 0.00 0.00 175.30 174.43 3jqj s VAL 86 N 1.26 1.85 0.05 3.52 1.01 -1.26 -0.67 120.40 126.16 3jqj s VAL 86 Ca 0.01 -1.34 0.03 0.00 0.00 0.00 0.00 61.98 60.69 3jqj s VAL 86 Cb -0.14 -1.98 -0.03 0.00 0.00 0.00 0.00 36.38 34.23 3jqj s VAL 86 CO -0.09 0.02 -0.09 -1.83 0.00 0.00 0.00 175.10 173.11 3jqj s GLU 87 N 1.27 0.60 -0.12 2.72 -1.05 -0.09 -4.94 118.70 117.10 3jqj s GLU 87 Ca -0.06 -0.81 -0.22 0.00 -0.15 0.00 0.00 54.97 53.73 3jqj s GLU 87 Cb -0.18 -0.42 -0.03 0.00 -0.44 0.00 0.00 34.13 33.05 3jqj s GLU 87 CO -0.06 0.08 0.67 -1.17 0.95 0.00 0.00 175.26 175.73 3jqj s LEU 88 N -1.64 4.25 -0.97 1.83 0.20 -1.26 -0.42 118.68 120.68 3jqj s LEU 88 Ca -0.08 1.06 -0.04 0.00 0.69 0.00 0.00 54.13 55.77 3jqj s LEU 88 Cb -0.10 -3.01 0.25 0.00 -0.43 0.00 0.00 46.19 42.90 3jqj s LEU 88 CO 0.01 -0.17 0.94 0.18 -0.29 0.00 0.00 176.35 177.01 3jqj n LEU 89 N 4.24 4.74 -0.32 -0.68 4.77 0.15 -4.95 117.00 124.95 3jqj n LEU 89 Ca -0.01 -5.13 -0.09 0.00 -0.03 0.00 0.00 56.01 50.75 3jqj n LEU 89 Cb 0.51 -1.21 -0.05 0.00 -2.33 0.00 0.00 43.42 40.34 3jqj n LEU 89 CO 0.46 1.53 0.53 0.50 -1.33 0.00 0.00 177.39 179.08 3jqj h LYS 90 N 6.05 -0.11 -0.84 3.23 3.64 -1.94 -0.30 116.57 126.31 3jqj h LYS 90 Ca 0.17 0.01 0.11 0.00 -1.27 0.00 0.00 60.65 59.67 3jqj h LYS 90 Cb 0.81 0.02 -0.06 0.00 -0.41 0.00 0.00 32.23 32.59 3jqj h LYS 90 CO 0.94 -0.07 0.54 0.00 -2.27 0.00 0.00 179.45 178.59 3jqj h ALA 91 N 0.64 1.76 -0.01 5.00 0.00 -1.94 -1.12 119.26 123.59 3jqj h ALA 91 Ca 0.19 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.10 3jqj h ALA 91 Cb 0.51 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.14 3jqj h ALA 91 CO -0.84 0.05 -0.16 0.39 0.00 0.00 0.00 179.25 178.69 3jqj n GLU 92 N -4.52 0.73 -3.78 0.00 1.02 -0.27 -4.92 120.64 108.89 3jqj n GLU 92 Ca 0.15 -0.32 -0.29 0.00 -0.02 0.00 0.00 57.16 56.68 3jqj n GLU 92 Cb 0.36 -1.49 0.03 0.00 -0.02 0.00 0.00 31.44 30.32 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 -0.85 -5.74 -4.17 3.49 5.02 -0.33 -4.91 118.16 110.66 3jqj n LYS 93 Ca 0.13 0.64 -0.17 0.00 -2.02 0.00 0.00 58.31 56.90 3jqj n LYS 93 Cb 0.30 -5.55 -0.12 0.00 -0.02 0.00 0.00 35.03 29.64 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 -6.49 0.75 -0.15 1.97 0.52 -1.10 -0.85 118.95 113.61 3jqj s ARG 94 Ca 0.62 -0.85 -0.02 0.00 -0.52 0.00 0.00 55.73 54.96 3jqj s ARG 94 Cb -0.31 -0.70 -0.02 0.00 0.52 0.00 0.00 34.95 34.45 3jqj s ARG 94 CO 0.77 0.16 -0.08 0.08 0.02 0.00 0.00 175.30 176.24 3jqj s VAL 95 N -1.20 3.42 -0.11 3.52 1.01 -0.26 0.32 120.40 127.09 3jqj s VAL 95 Ca -0.03 -0.52 -0.01 0.00 0.00 0.00 0.00 61.98 61.42 3jqj s VAL 95 Cb -0.09 -2.47 -0.02 0.00 0.00 0.00 0.00 36.38 33.79 3jqj s VAL 95 CO 0.02 0.50 -0.09 -0.60 0.00 0.00 0.00 175.10 174.93 3jqj s ARG 96 N 0.46 3.21 -0.06 2.72 3.52 0.44 -1.47 118.95 127.77 3jqj s ARG 96 Ca -0.07 -0.60 0.06 0.00 -0.13 0.00 0.00 55.73 54.99 3jqj s ARG 96 Cb -0.15 -2.68 -0.01 0.00 -1.56 0.00 0.00 34.95 30.55 3jqj s ARG 96 CO 0.04 0.39 -0.24 0.42 -0.81 0.00 0.00 175.30 175.09 3jqj s ILE 97 N -0.07 2.12 0.02 4.11 1.09 0.51 -0.91 121.20 128.07 3jqj s ILE 97 Ca -0.00 -1.04 0.03 0.00 -1.10 0.00 0.00 60.65 58.53 3jqj s ILE 97 Cb -0.13 -1.77 -0.01 0.00 -1.06 0.00 0.00 42.46 39.48 3jqj s ILE 97 CO 0.03 0.57 -0.09 -1.61 -0.10 0.00 0.00 174.94 173.74 3jqj s GLU 98 N -0.15 0.68 -0.10 2.79 2.02 0.15 -0.84 118.70 123.24 3jqj s GLU 98 Ca -0.04 -0.50 -0.07 0.00 0.02 0.00 0.00 54.97 54.38 3jqj s GLU 98 Cb -0.14 -0.62 0.04 0.00 0.10 0.00 0.00 34.13 33.51 3jqj s GLU 98 CO 0.04 0.16 0.25 0.00 0.02 0.00 0.00 175.26 175.73 3jqj s ALA 99 N -0.62 -0.61 -0.12 5.21 0.00 -0.64 -0.18 121.76 124.81 3jqj s ALA 99 Ca -0.00 0.87 0.01 0.00 0.00 0.00 0.00 51.96 52.85 3jqj s ALA 99 Cb -0.06 -0.53 0.02 0.00 0.00 0.00 0.00 23.12 22.54 3jqj s ALA 99 CO 0.00 -0.16 -0.16 0.99 0.00 0.00 0.00 175.76 176.43 3jqj s THR 100 N 0.71 1.60 0.09 0.00 2.01 -0.04 -1.50 115.64 118.50 3jqj s THR 100 Ca -0.05 -0.69 0.09 0.00 0.31 0.00 0.00 61.69 61.35 3jqj s THR 100 Cb -0.06 -1.46 -0.04 0.00 0.01 0.00 0.00 72.50 70.95 3jqj s THR 100 CO -0.04 0.46 -0.21 -0.69 -0.69 0.00 0.00 174.62 173.45 3jqj s VAL 101 N 1.08 2.64 0.07 3.82 1.01 -0.47 -1.06 120.40 127.50 3jqj s VAL 101 Ca -0.04 -1.43 0.01 0.00 0.00 0.00 0.00 61.98 60.52 3jqj s VAL 101 Cb -0.14 -2.15 -0.04 0.00 0.00 0.00 0.00 36.38 34.04 3jqj s VAL 101 CO -0.04 0.21 -0.06 -0.54 0.00 0.00 0.00 175.10 174.66 3jqj s LYS 102 N -1.80 0.69 0.21 2.72 1.02 0.06 -1.93 119.74 120.71 3jqj s LYS 102 Ca 0.15 -1.12 -0.22 0.00 0.02 0.00 0.00 55.97 54.80 3jqj s LYS 102 Cb -0.10 -0.16 0.06 0.00 -0.52 0.00 0.00 37.83 37.11 3jqj s LYS 102 CO 0.07 -0.01 0.93 -0.08 -0.92 0.00 0.00 175.35 175.34 3jqj s THR 103 N -2.91 0.00 -0.27 2.17 -1.32 -0.81 -0.51 115.64 111.99 3jqj s THR 103 Ca 0.04 -0.73 0.02 0.00 -1.21 0.00 0.00 61.69 59.80 3jqj s THR 103 Cb 0.01 -2.38 0.08 0.00 -1.51 0.00 0.00 72.50 68.69 3jqj s THR 103 CO -0.04 0.00 -0.02 -0.75 -2.21 0.00 0.00 174.62 171.61 3jqj s LYS 104 N -2.90 1.57 0.12 7.08 2.20 -1.26 -0.59 119.74 125.96 3jqj s LYS 104 Ca 0.15 -1.28 -0.05 0.00 -0.36 0.00 0.00 55.97 54.44 3jqj s LYS 104 Cb -0.03 -2.71 0.02 0.00 -1.51 0.00 0.00 37.83 33.60 3jqj s LYS 104 CO 0.05 -0.73 0.25 0.00 -0.36 0.00 0.00 175.35 174.57 3jqj n ALA 105 N 4.55 -0.58 1.04 3.13 0.00 -0.87 -4.81 120.51 122.98 3jqj n ALA 105 Ca -0.07 -0.40 0.11 0.00 0.00 0.00 0.00 53.44 53.08 3jqj n ALA 105 Cb 0.43 0.32 0.10 0.00 0.00 0.00 0.00 19.45 20.30 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 -0.17 0.38 -4.13 0.00 4.71 -1.26 -1.36 120.64 118.81 3jqj n GLU 106 Ca -0.03 -0.28 -0.12 0.00 -0.01 0.00 0.00 57.16 56.72 3jqj n GLU 106 Cb 0.19 -1.49 -0.11 0.00 -1.01 0.00 0.00 31.44 29.02 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 -2.81 0.69 0.97 2.62 -4.23 -1.26 -4.95 115.64 106.67 3jqj s THR 107 Ca 0.14 -1.54 -0.12 0.00 -1.18 0.00 0.00 61.69 58.99 3jqj s THR 107 Cb 0.17 -1.20 0.17 0.00 1.34 0.00 0.00 72.50 72.99 3jqj s THR 107 CO 0.70 -0.61 1.09 -0.83 -0.54 0.00 0.00 174.62 174.43 3jqj s GLY 108 N -2.35 1.58 -0.33 3.99 0.00 -1.26 -5.00 107.32 103.96 3jqj s GLY 108 Ca 0.02 -0.28 0.07 0.00 0.00 0.00 0.00 44.72 44.53 3jqj s GLY 108 CO -0.02 0.30 1.46 3.33 0.00 0.00 0.00 173.10 178.17 3jqj n VAL 109 N -4.09 2.65 -0.27 1.40 0.24 -1.26 -4.69 118.33 112.31 3jqj n VAL 109 Ca 0.06 -3.08 -0.05 0.00 -2.04 0.00 0.00 64.34 59.23 3jqj n VAL 109 Cb 0.57 -0.55 0.10 0.00 -1.47 0.00 0.00 33.84 32.49 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 1.32 1.13 -0.72 7.34 3.07 -1.93 -2.48 114.58 122.31 3jqj h GLU 110 Ca 0.28 -0.19 -0.05 0.00 -0.50 0.00 0.00 59.36 58.90 3jqj h GLU 110 Cb 1.53 -0.19 -0.03 0.00 -0.84 0.00 0.00 28.75 29.22 3jqj h GLU 110 CO 0.56 0.91 0.24 0.52 -1.40 0.00 0.00 179.01 179.83 3jqj h MET 111 N 1.11 1.11 -0.65 2.33 2.86 -1.99 -0.73 114.93 118.96 3jqj h MET 111 Ca 0.26 -0.23 -0.03 0.00 -2.06 0.00 0.00 59.70 57.64 3jqj h MET 111 Cb 0.19 -0.17 -0.03 0.00 0.06 0.00 0.00 31.60 31.65 3jqj h MET 111 CO -0.02 0.94 0.27 0.93 1.06 0.00 0.00 176.91 180.08 3jqj h GLU 112 N 1.07 0.96 -0.23 1.72 3.07 -1.80 0.96 114.58 120.33 3jqj h GLU 112 Ca 0.24 -0.17 -0.04 0.00 -0.50 0.00 0.00 59.36 58.89 3jqj h GLU 112 Cb 0.28 -0.16 -0.01 0.00 -0.84 0.00 0.00 28.75 28.03 3jqj h GLU 112 CO -0.01 0.80 -0.02 0.00 -1.40 0.00 0.00 179.01 178.38 3jqj h ALA 113 N 1.11 0.32 -0.46 3.43 0.00 -1.20 -0.95 119.26 121.52 3jqj h ALA 113 Ca 0.22 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 3jqj h ALA 113 Cb 0.19 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 3jqj h ALA 113 CO -0.02 0.07 0.18 0.52 0.00 0.00 0.00 179.25 180.00 3jqj h MET 114 N 0.18 0.70 -0.67 0.00 2.86 -0.97 -2.35 114.93 114.68 3jqj h MET 114 Ca 0.06 -0.13 -0.08 0.00 -2.06 0.00 0.00 59.70 57.49 3jqj h MET 114 Cb 0.45 -0.11 -0.03 0.00 0.06 0.00 0.00 31.60 31.98 3jqj h MET 114 CO 0.02 0.64 0.09 1.15 1.06 0.00 0.00 176.91 179.87 3jqj h THR 115 N 0.61 1.26 -0.55 2.22 2.02 -0.79 -0.43 112.91 117.25 3jqj h THR 115 Ca 0.15 -1.06 0.02 0.00 0.77 0.00 0.00 66.41 66.29 3jqj h THR 115 Cb 0.21 0.65 -0.03 0.00 -1.74 0.00 0.00 68.15 67.23 3jqj h THR 115 CO -0.01 0.40 0.34 0.00 0.37 0.00 0.00 175.52 176.62 3jqj h ALA 116 N 1.05 0.71 -0.33 6.16 0.00 -1.01 -0.34 119.26 125.50 3jqj h ALA 116 Ca 0.20 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 55.00 3jqj h ALA 116 Cb 0.46 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 3jqj h ALA 116 CO 0.02 0.08 -0.16 0.00 0.00 0.00 0.00 179.25 179.19 3jqj h ALA 118 N 0.78 0.36 -0.18 0.00 0.00 -0.81 -1.27 119.26 118.14 3jqj h ALA 118 Ca 0.07 -0.07 -0.12 0.00 0.00 0.00 0.00 54.91 54.79 3jqj h ALA 118 Cb 0.69 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.35 3jqj h ALA 118 CO 0.05 -0.10 -0.41 0.28 0.00 0.00 0.00 179.25 179.06 3jqj h VAL 119 N 0.34 1.31 -0.61 0.00 2.07 -1.09 -0.76 116.25 117.50 3jqj h VAL 119 Ca 0.10 -1.57 -0.04 0.00 0.82 0.00 0.00 66.70 66.01 3jqj h VAL 119 Cb 0.07 1.63 -0.03 0.00 -1.52 0.00 0.00 31.29 31.44 3jqj h VAL 119 CO -0.02 0.48 0.23 0.00 0.02 0.00 0.00 177.57 178.29 3jqj h ALA 120 N 1.22 0.80 -0.76 1.67 0.00 -1.17 -0.74 119.26 120.28 3jqj h ALA 120 Ca 0.03 -0.18 -0.05 0.00 0.00 0.00 0.00 54.91 54.71 3jqj h ALA 120 Cb 0.87 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.39 3jqj h ALA 120 CO 0.07 0.42 0.27 0.00 0.00 0.00 0.00 179.25 180.02 3jqj h ALA 121 N 1.09 0.99 -0.38 0.00 0.00 -0.84 -1.07 119.26 119.05 3jqj h ALA 121 Ca 0.20 -0.21 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 3jqj h ALA 121 Cb 0.22 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 3jqj h ALA 121 CO -0.01 0.65 -0.01 -0.07 0.00 0.00 0.00 179.25 179.80 3jqj h LEU 122 N 1.12 0.56 -0.60 0.00 3.38 -0.76 -1.35 115.31 117.66 3jqj h LEU 122 Ca 0.25 -0.12 -0.15 0.00 0.09 0.00 0.00 57.88 57.95 3jqj h LEU 122 Cb 0.26 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 3jqj h LEU 122 CO -0.01 0.64 -0.52 0.74 0.09 0.00 0.00 178.44 179.38 3jqj h THR 123 N 0.57 1.33 -0.39 0.22 2.02 -0.52 0.15 112.91 116.28 3jqj h THR 123 Ca 0.12 -1.76 -0.02 0.00 0.77 0.00 0.00 66.41 65.52 3jqj h THR 123 Cb 0.38 1.76 -0.02 0.00 -1.74 0.00 0.00 68.15 68.53 3jqj h THR 123 CO 0.01 0.54 0.16 0.58 0.37 0.00 0.00 175.52 177.19 3jqj h VAL 124 N 0.38 1.19 -0.27 3.16 2.07 -0.71 0.10 116.25 122.17 3jqj h VAL 124 Ca 0.01 -0.57 0.04 0.00 0.82 0.00 0.00 66.70 67.01 3jqj h VAL 124 Cb 1.03 0.84 -0.04 0.00 -1.52 0.00 0.00 31.29 31.60 3jqj h VAL 124 CO 0.09 0.21 0.01 0.22 0.02 0.00 0.00 177.57 178.12 3jqj h TYR 125 N 0.48 0.01 -0.71 1.57 3.20 -0.93 -1.85 116.97 118.75 3jqj h TYR 125 Ca 0.13 0.02 0.02 0.00 3.14 0.00 0.00 58.73 62.04 3jqj h TYR 125 Cb 0.17 0.04 -0.04 0.00 1.54 0.00 0.00 36.73 38.44 3jqj h TYR 125 CO -0.00 -0.03 0.47 0.22 -1.64 0.00 0.00 178.16 177.17 3jqj h ASP 126 N 0.10 0.77 0.78 -2.11 3.58 -0.52 0.14 116.42 119.15 3jqj h ASP 126 Ca 0.13 -0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.56 3jqj h ASP 126 Cb 0.16 -0.18 0.00 0.00 1.72 0.00 0.00 39.33 41.03 3jqj h ASP 126 CO -0.21 0.54 0.00 0.23 -2.88 0.00 0.00 179.24 176.93 3jqj n MET 127 N -4.44 0.10 0.00 0.28 2.81 -0.02 -3.94 117.12 111.91 3jqj n MET 127 Ca 0.08 0.05 0.00 0.00 -1.81 0.00 0.00 57.70 56.02 3jqj n MET 127 Cb 0.08 -1.50 0.00 0.00 -0.71 0.00 0.00 33.22 31.09 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 -1.44 0.19 0.30 4.03 4.77 -0.90 -4.15 117.00 119.80 3jqj n LEU 128 Ca 0.08 -0.30 0.17 0.00 -0.03 0.00 0.00 56.01 55.93 3jqj n LEU 128 Cb 0.28 0.00 0.97 0.00 -2.33 0.00 0.00 43.42 42.34 3jqj n LEU 128 CO 0.23 0.05 1.11 0.07 -1.33 0.00 0.00 177.39 177.51 3jqj h LYS 129 N 0.00 0.00 0.00 3.23 2.10 -0.86 -0.04 116.57 121.00 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 0.13 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.46 3jqj h LYS 129 CO 0.00 0.03 -0.07 0.00 -2.00 0.00 0.00 179.45 177.40 3jqj h ALA 130 N 1.97 1.17 0.05 0.07 0.00 -1.85 -2.58 119.26 118.09 3jqj h ALA 130 Ca -0.00 -0.07 -0.34 0.00 0.00 0.00 0.00 54.91 54.50 3jqj h ALA 130 Cb 0.11 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.84 3jqj h ALA 130 CO 0.00 0.09 -2.01 0.00 0.00 0.00 0.00 179.25 177.34 3jqj n ALA 131 N -2.20 1.25 -3.53 0.00 0.00 -0.06 -4.92 120.51 111.04 3jqj n ALA 131 Ca -0.02 -0.81 -0.04 0.00 0.00 0.00 0.00 53.44 52.57 3jqj n ALA 131 Cb 0.22 -0.60 -0.06 0.00 0.00 0.00 0.00 19.45 19.00 3jqj n ALA 131 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 3jqj s SER 132 N -6.45 -0.62 0.28 0.00 0.01 -0.98 -4.76 113.70 101.18 3jqj s SER 132 Ca -0.16 1.04 0.26 0.00 1.31 0.00 0.00 55.95 58.39 3jqj s SER 132 Cb 0.07 1.73 0.82 0.00 0.21 0.00 0.00 66.02 68.86 3jqj s SER 132 CO 0.77 -0.24 1.75 0.11 0.41 0.00 0.00 173.24 176.04 3jqj h LYS 133 N 8.10 0.00 0.00 12.44 1.79 -1.86 -3.29 116.57 133.75 3jqj h LYS 133 Ca -0.18 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.29 3jqj h LYS 133 Cb 1.12 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.77 3jqj h LYS 133 CO 0.16 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.94 3jqj n GLY 134 N 0.87 -1.33 3.54 3.86 0.00 -1.26 -4.92 105.19 105.95 3jqj n GLY 134 Ca 0.04 -0.11 -0.47 0.00 0.00 0.00 0.00 46.02 45.48 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 -1.40 0.99 -4.34 0.99 4.77 -1.24 -4.96 117.00 111.81 3jqj n LEU 135 Ca 0.10 1.16 -0.33 0.00 -0.03 0.00 0.00 56.01 56.91 3jqj n LEU 135 Cb 0.27 -1.18 -0.15 0.00 -2.33 0.00 0.00 43.42 40.03 3jqj n LEU 135 CO 0.24 -1.73 -0.49 -0.69 -1.33 0.00 0.00 177.39 173.39 3jqj s VAL 136 N -0.73 2.71 -0.15 4.08 1.01 -1.18 -4.98 120.40 121.16 3jqj s VAL 136 Ca 0.66 -0.80 -0.20 0.00 0.00 0.00 0.00 61.98 61.64 3jqj s VAL 136 Cb -0.82 -2.09 -0.03 0.00 0.00 0.00 0.00 36.38 33.43 3jqj s VAL 136 CO 0.57 0.55 0.57 -0.63 0.00 0.00 0.00 175.10 176.15 3jqj s ILE 137 N 0.15 5.10 0.08 2.22 1.01 -1.26 -0.57 121.20 127.94 3jqj s ILE 137 Ca -0.09 1.10 0.01 0.00 0.00 0.00 0.00 60.65 61.66 3jqj s ILE 137 Cb -0.15 -3.90 -0.04 0.00 0.01 0.00 0.00 42.46 38.38 3jqj s ILE 137 CO 0.06 0.22 -0.04 -0.94 0.00 0.00 0.00 174.94 174.23 3jqj s SER 138 N 0.92 0.86 -1.33 3.58 1.04 0.18 -4.94 113.70 114.01 3jqj s SER 138 Ca 0.28 -1.02 -0.03 0.00 0.48 0.00 0.00 55.95 55.66 3jqj s SER 138 Cb -0.16 0.14 -0.00 0.00 0.10 0.00 0.00 66.02 66.10 3jqj s SER 138 CO 0.11 -0.53 0.57 0.00 0.98 0.00 0.00 173.24 174.38 3jqj n GLN 139 N 0.01 -3.57 -2.48 4.02 1.13 -1.26 -0.67 117.38 114.56 3jqj n GLN 139 Ca -0.12 0.49 -0.43 0.00 -1.94 0.00 0.00 57.00 55.00 3jqj n GLN 139 Cb 0.61 -4.72 -0.02 0.00 0.11 0.00 0.00 30.24 26.22 3jqj n GLN 139 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 3jqj s VAL 140 N -3.78 4.17 0.08 5.09 1.01 -1.26 -4.09 120.40 121.61 3jqj s VAL 140 Ca 0.07 1.27 -0.15 0.00 0.00 0.00 0.00 61.98 63.17 3jqj s VAL 140 Cb -0.02 -4.31 0.03 0.00 0.00 0.00 0.00 36.38 32.07 3jqj s VAL 140 CO 0.86 -0.65 0.35 0.00 0.00 0.00 0.00 175.10 175.66 3jqj s ARG 141 N 4.31 0.94 0.19 2.72 1.70 -0.21 -5.00 118.95 123.60 3jqj s ARG 141 Ca 0.54 -0.60 -0.27 0.00 -0.47 0.00 0.00 55.73 54.93 3jqj s ARG 141 Cb -0.13 0.41 -0.08 0.00 -0.57 0.00 0.00 34.95 34.58 3jqj s ARG 141 CO 0.26 -0.33 0.83 -1.17 -1.08 0.00 0.00 175.30 173.81 3jqj s LEU 142 N -2.43 4.61 -0.09 -1.89 2.96 -1.26 -0.85 118.68 119.73 3jqj s LEU 142 Ca -0.01 1.75 0.07 0.00 -0.22 0.00 0.00 54.13 55.72 3jqj s LEU 142 Cb 0.01 -3.40 -0.10 0.00 0.50 0.00 0.00 46.19 43.19 3jqj s LEU 142 CO -0.07 0.18 0.02 0.18 -1.32 0.00 0.00 176.35 175.34 3jqj n LEU 143 N 1.60 0.35 -3.53 -0.68 4.77 0.14 -4.63 117.00 115.03 3jqj n LEU 143 Ca -0.04 -0.01 -0.12 0.00 -0.03 0.00 0.00 56.01 55.81 3jqj n LEU 143 Cb 0.48 0.14 -0.04 0.00 -2.33 0.00 0.00 43.42 41.67 3jqj n LEU 143 CO 0.48 0.27 0.63 -2.28 -1.33 0.00 0.00 177.39 175.16 3jqj s HIS 144 N -2.21 -0.45 -0.09 -1.77 5.04 -0.80 -0.79 115.29 114.22 3jqj s HIS 144 Ca -0.06 0.61 -0.30 0.00 -1.54 0.00 0.00 55.06 53.77 3jqj s HIS 144 Cb 0.03 0.48 0.08 0.00 0.04 0.00 0.00 32.58 33.20 3jqj s HIS 144 CO 0.35 -0.51 0.72 -1.59 -2.34 0.00 0.00 174.74 171.36 3jqj s LYS 145 N -1.95 0.99 0.13 2.88 0.00 -0.67 0.26 119.74 121.37 3jqj s LYS 145 Ca -0.02 0.34 -0.14 0.00 0.00 0.00 0.00 55.97 56.15 3jqj s LYS 145 Cb -0.01 0.47 0.02 0.00 0.00 0.00 0.00 37.83 38.32 3jqj s LYS 145 CO -0.01 -0.29 0.36 0.00 0.00 0.00 0.00 175.35 175.41 3jqj s ALA 146 N -0.99 -0.70 0.00 0.59 0.00 -0.46 -1.37 121.76 118.84 3jqj s ALA 146 Ca -0.09 -0.26 0.00 0.00 0.00 0.00 0.00 51.96 51.61 3jqj s ALA 146 Cb -0.01 0.68 0.00 0.00 0.00 0.00 0.00 23.12 23.79 3jqj s ALA 146 CO 0.08 -0.63 0.00 0.41 0.00 0.00 0.00 175.76 175.62 3jqj n GLY 147 N -0.20 1.78 0.00 0.00 0.00 -1.26 -2.02 105.19 103.49 3jqj n GLY 147 Ca -0.15 -1.65 0.00 0.00 0.00 0.00 0.00 46.02 44.22 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 1.74 0.30 0.18 -0.02 0.00 -1.26 -4.42 105.19 101.71 3jqj n GLY 148 Ca 0.00 -1.80 -0.04 0.00 0.00 0.00 0.00 46.02 44.18 3jqj n GLY 148 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3jqj h LYS 149 N 0.00 0.21 -0.38 1.61 2.10 -2.00 -2.31 116.57 115.80 3jqj h LYS 149 Ca 0.00 -0.01 0.11 0.00 -2.00 0.00 0.00 60.65 58.75 3jqj h LYS 149 Cb 0.00 -0.05 -0.02 0.00 -0.90 0.00 0.00 32.23 31.27 3jqj h LYS 149 CO 0.00 0.14 0.39 0.66 -2.00 0.00 0.00 179.45 178.63 3jqj h SER 150 N 0.21 0.00 0.00 7.07 4.64 -2.03 -3.47 113.55 119.97 3jqj h SER 150 Ca 0.22 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.54 3jqj h SER 150 Cb 0.28 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.37 3jqj h SER 150 CO -0.30 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.27 3jqj n GLY 151 N -1.49 -0.94 3.82 -0.77 0.00 -0.87 -4.91 105.19 100.03 3jqj n GLY 151 Ca 0.06 -1.39 -0.34 0.00 0.00 0.00 0.00 46.02 44.35 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 4.20 -0.06 1.61 2.12 -1.26 -4.14 118.70 121.17 3jqj s GLU 152 Ca 0.00 0.93 -0.06 0.00 0.36 0.00 0.00 54.97 56.20 3jqj s GLU 152 Cb 0.00 -2.52 0.02 0.00 0.26 0.00 0.00 34.13 31.89 3jqj s GLU 152 CO 0.00 0.18 0.17 -0.46 -0.54 0.00 0.00 175.26 174.61 3jqj s TRP 153 N -1.88 -0.19 -0.12 5.30 -0.00 -0.47 -5.01 118.94 116.57 3jqj s TRP 153 Ca 0.53 0.45 -0.10 0.00 -0.00 0.00 0.00 56.10 56.99 3jqj s TRP 153 Cb -0.13 0.06 0.04 0.00 -0.00 0.00 0.00 33.47 33.44 3jqj s TRP 153 CO 0.18 -0.09 0.31 0.50 -0.00 0.00 0.00 176.95 177.85 3jqj s ARG 154 N 0.08 0.34 -0.02 5.86 3.52 -1.26 -1.67 118.95 125.79 3jqj s ARG 154 Ca -0.00 0.49 -0.30 0.00 -0.13 0.00 0.00 55.73 55.79 3jqj s ARG 154 Cb -0.01 0.10 -0.05 0.00 -1.56 0.00 0.00 34.95 33.43 3jqj s ARG 154 CO 0.00 -0.08 1.31 0.50 -0.81 0.00 0.00 175.30 176.22 3jqj s ARG 155 N 0.51 4.32 0.00 5.12 3.52 0.03 -4.89 118.95 127.56 3jqj s ARG 155 Ca -0.03 1.84 0.10 0.00 -0.13 0.00 0.00 55.73 57.50 3jqj s ARG 155 Cb -0.04 -3.55 -0.01 0.00 -1.56 0.00 0.00 34.95 29.79 3jqj s ARG 155 CO -0.03 -0.51 0.61 0.39 -0.81 0.00 0.00 175.30 174.96 3jqj n GLU 156 N 5.21 2.19 0.00 5.12 -0.58 -1.26 -5.02 120.64 126.30 3jqj n GLU 156 Ca 0.12 -0.56 0.00 0.00 -0.42 0.00 0.00 57.16 56.30 3jqj n GLU 156 Cb 0.45 -1.06 0.00 0.00 -0.57 0.00 0.00 31.44 30.25 3jqj n GLU 156 CO 0.00 0.00 0.00 0.94 -0.48 0.00 0.00 177.13 177.59