#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bj2 s VAL 2 N 0.00 4.00 0.08 1.55 -7.23 -1.26 -5.02 120.40 112.52 3bj2 s VAL 2 Ca 0.00 -0.87 -0.26 0.00 -1.81 0.00 0.00 61.98 59.04 3bj2 s VAL 2 Cb 0.00 -3.16 -0.06 0.00 0.56 0.00 0.00 36.38 33.72 3bj2 s VAL 2 CO 0.00 -0.06 0.80 0.26 -0.31 0.00 0.00 175.10 175.79 3bj2 s TRP 3 N 1.47 3.79 0.67 2.82 0.52 -1.26 -5.08 118.94 121.87 3bj2 s TRP 3 Ca 0.01 1.56 -0.11 0.00 0.02 0.00 0.00 56.10 57.58 3bj2 s TRP 3 Cb -0.18 -2.84 -0.01 0.00 -1.15 0.00 0.00 33.47 29.28 3bj2 s TRP 3 CO 0.03 0.32 1.05 0.95 0.02 0.00 0.00 176.95 179.32 3bj2 s THR 4 N -0.31 4.29 0.21 2.01 -4.23 -1.26 -4.93 115.64 111.42 3bj2 s THR 4 Ca 0.39 0.74 -0.09 0.00 -1.18 0.00 0.00 61.69 61.55 3bj2 s THR 4 Cb -0.22 -3.60 0.14 0.00 1.34 0.00 0.00 72.50 70.17 3bj2 s THR 4 CO 0.25 -0.97 1.81 0.44 -0.54 0.00 0.00 174.62 175.61 3bj2 h ASP 5 N -0.55 0.57 -0.74 3.99 3.45 -2.00 -1.99 116.42 119.15 3bj2 h ASP 5 Ca -0.44 0.03 0.08 0.00 0.43 0.00 0.00 57.03 57.12 3bj2 h ASP 5 Cb 1.20 -0.09 -0.06 0.00 -0.56 0.00 0.00 39.33 39.82 3bj2 h ASP 5 CO 0.59 0.37 0.41 0.15 -1.57 0.00 0.00 179.24 179.20 3bj2 h PHE 6 N 0.70 0.75 -0.19 4.55 3.04 -1.99 -1.62 116.94 122.19 3bj2 h PHE 6 Ca 0.30 0.03 -0.02 0.00 3.98 0.00 0.00 57.97 62.26 3bj2 h PHE 6 Cb 0.17 -0.23 -0.01 0.00 2.56 0.00 0.00 35.95 38.45 3bj2 h PHE 6 CO -0.07 0.33 0.04 0.93 -2.02 0.00 0.00 178.31 177.52 3bj2 h GLU 7 N 0.73 0.31 -0.68 1.11 5.08 -1.84 -0.09 114.58 119.19 3bj2 h GLU 7 Ca 0.34 -0.08 0.00 0.00 -1.00 0.00 0.00 59.36 58.63 3bj2 h GLU 7 Cb 0.27 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.45 3bj2 h GLU 7 CO -0.22 0.45 0.44 0.00 -1.00 0.00 0.00 179.01 178.68 3bj2 h ARG 8 N 0.11 0.90 -0.30 2.33 3.08 -1.15 -1.70 114.38 117.66 3bj2 h ARG 8 Ca 0.06 -0.06 -0.07 0.00 0.07 0.00 0.00 59.98 59.98 3bj2 h ARG 8 Cb 0.28 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 30.12 3bj2 h ARG 8 CO 0.00 0.60 -0.07 0.00 -1.07 0.00 0.00 179.97 179.43 3bj2 h ALA 9 N 1.24 0.41 -0.63 0.04 0.00 -1.24 -2.61 119.26 116.46 3bj2 h ALA 9 Ca 0.25 -0.28 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 3bj2 h ALA 9 Cb -0.09 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.56 3bj2 h ALA 9 CO -0.05 0.23 0.39 1.15 0.00 0.00 0.00 179.25 180.97 3bj2 h THR 10 N 0.34 1.18 -0.12 0.00 2.02 -0.83 0.11 112.91 115.61 3bj2 h THR 10 Ca 0.07 -0.39 -0.06 0.00 0.77 0.00 0.00 66.41 66.81 3bj2 h THR 10 Cb 0.56 0.30 -0.00 0.00 -1.74 0.00 0.00 68.15 67.27 3bj2 h THR 10 CO 0.03 0.18 -0.15 0.40 0.37 0.00 0.00 175.52 176.36 3bj2 h ILE 11 N 0.86 1.37 -0.30 3.11 1.08 -1.22 0.20 117.51 122.60 3bj2 h ILE 11 Ca 0.23 -1.35 -0.10 0.00 -0.39 0.00 0.00 64.86 63.25 3bj2 h ILE 11 Cb -0.04 1.98 -0.01 0.00 -3.07 0.00 0.00 36.82 35.68 3bj2 h ILE 11 CO -0.04 0.39 -0.22 0.00 -0.69 0.00 0.00 178.15 177.59 3bj2 h ALA 12 N 0.57 1.06 0.20 1.87 0.00 -1.45 -2.57 119.26 118.93 3bj2 h ALA 12 Ca 0.01 -0.34 -0.01 0.00 0.00 0.00 0.00 54.91 54.57 3bj2 h ALA 12 Cb 0.69 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.35 3bj2 h ALA 12 CO 0.04 0.57 -0.09 0.22 0.00 0.00 0.00 179.25 179.98 3bj2 h ASP 13 N 0.51 -0.22 -0.05 0.00 1.82 -0.35 -0.92 116.42 117.21 3bj2 h ASP 13 Ca 0.08 0.00 0.04 0.00 -0.39 0.00 0.00 57.03 56.76 3bj2 h ASP 13 Cb 0.66 0.06 -0.05 0.00 0.68 0.00 0.00 39.33 40.67 3bj2 h ASP 13 CO 0.05 -0.16 -0.28 0.40 -1.61 0.00 0.00 179.24 177.64 3bj2 h ILE 14 N -0.27 0.36 -0.32 2.25 2.04 -0.54 -3.03 117.51 118.00 3bj2 h ILE 14 Ca -0.03 0.00 -0.05 0.00 1.00 0.00 0.00 64.86 65.78 3bj2 h ILE 14 Cb 0.21 0.36 -0.02 0.00 -0.74 0.00 0.00 36.82 36.63 3bj2 h ILE 14 CO 0.04 0.00 -0.03 -0.26 0.00 0.00 0.00 178.15 177.91 3bj2 h PHE 15 N -0.40 0.52 0.00 1.37 -1.00 -1.36 -0.73 116.94 115.35 3bj2 h PHE 15 Ca 0.08 -0.06 0.00 0.00 2.81 0.00 0.00 57.97 60.80 3bj2 h PHE 15 Cb 0.51 -0.15 0.00 0.00 3.61 0.00 0.00 35.95 39.92 3bj2 h PHE 15 CO -0.34 0.53 0.00 -1.13 -1.61 0.00 0.00 178.31 175.77 3bj2 n SER 16 N -4.27 0.60 0.01 2.17 3.41 -0.36 -2.01 113.62 113.17 3bj2 n SER 16 Ca 0.01 0.73 0.11 0.00 -0.26 0.00 0.00 58.87 59.46 3bj2 n SER 16 Cb 0.26 -0.83 -0.05 0.00 -0.26 0.00 0.00 64.21 63.33 3bj2 n SER 16 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3bj2 n LYS 17 N -2.25 0.26 -3.57 4.33 4.01 -0.29 -4.95 118.16 115.69 3bj2 n LYS 17 Ca -0.00 -0.04 -0.36 0.00 -0.51 0.00 0.00 58.31 57.40 3bj2 n LYS 17 Cb 0.10 -1.55 -0.08 0.00 -0.51 0.00 0.00 35.03 33.00 3bj2 n LYS 17 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 3bj2 s LEU 18 N -3.71 4.19 -0.33 -0.35 1.43 -0.85 -5.05 118.68 114.01 3bj2 s LEU 18 Ca 0.03 0.37 -0.29 0.00 -1.03 0.00 0.00 54.13 53.21 3bj2 s LEU 18 Cb 0.15 -2.29 0.00 0.00 0.03 0.00 0.00 46.19 44.09 3bj2 s LEU 18 CO 0.84 0.08 1.31 -0.62 0.23 0.00 0.00 176.35 178.19 3bj2 s ASP 19 N 0.67 6.60 0.30 2.29 -1.08 -1.26 -4.92 116.67 119.28 3bj2 s ASP 19 Ca 0.13 1.09 -0.01 0.00 -0.52 0.00 0.00 52.55 53.24 3bj2 s ASP 19 Cb -0.13 -2.54 0.46 0.00 -1.46 0.00 0.00 42.92 39.25 3bj2 s ASP 19 CO 0.03 -1.16 1.92 1.88 0.52 0.00 0.00 175.17 178.36 3bj2 h TYR 20 N 9.56 0.92 0.25 -5.34 0.99 -1.96 0.11 116.97 121.50 3bj2 h TYR 20 Ca -0.26 -0.02 -0.01 0.00 2.00 0.00 0.00 58.73 60.44 3bj2 h TYR 20 Cb 1.10 -0.29 0.00 0.00 1.00 0.00 0.00 36.73 38.54 3bj2 h TYR 20 CO 0.90 0.65 -0.12 1.49 -0.00 0.00 0.00 178.16 181.08 3bj2 h GLU 21 N 0.94 -0.33 0.33 4.88 4.81 -1.91 0.21 114.58 123.51 3bj2 h GLU 21 Ca 0.24 0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.49 3bj2 h GLU 21 Cb 0.05 0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.47 3bj2 h GLU 21 CO -0.04 0.03 -0.46 0.00 -0.73 0.00 0.00 179.01 177.81 3bj2 h ALA 22 N -0.36 -0.96 -0.49 2.92 0.00 -1.91 -0.38 119.26 118.08 3bj2 h ALA 22 Ca -0.03 -0.14 -0.08 0.00 0.00 0.00 0.00 54.91 54.65 3bj2 h ALA 22 Cb 0.51 0.71 -0.02 0.00 0.00 0.00 0.00 17.79 19.00 3bj2 h ALA 22 CO 0.06 -1.09 -0.01 0.28 0.00 0.00 0.00 179.25 178.48 3bj2 h VAL 23 N -0.84 1.26 -0.57 0.00 2.07 -0.86 -1.57 116.25 115.74 3bj2 h VAL 23 Ca -0.03 -1.10 -0.03 0.00 0.82 0.00 0.00 66.70 66.36 3bj2 h VAL 23 Cb 0.78 1.00 -0.03 0.00 -1.52 0.00 0.00 31.29 31.53 3bj2 h VAL 23 CO -0.14 0.38 0.23 1.23 0.02 0.00 0.00 177.57 179.29 3bj2 h GLY 24 N 0.73 0.92 0.92 2.17 0.00 -0.51 -1.19 103.07 106.11 3bj2 h GLY 24 Ca 0.14 -0.50 -0.01 0.00 0.00 0.00 0.00 47.33 46.96 3bj2 h GLY 24 CO 0.03 0.47 0.09 -1.33 0.00 0.00 0.00 176.54 175.80 3bj2 h GLY 25 N 0.79 0.29 1.10 4.60 0.00 -0.96 -1.72 103.07 107.17 3bj2 h GLY 25 Ca 0.19 -0.14 -0.02 0.00 0.00 0.00 0.00 47.33 47.36 3bj2 h GLY 25 CO -0.02 0.14 0.43 0.00 0.00 0.00 0.00 176.54 177.09 3bj2 h ALA 26 N 0.97 1.20 0.13 3.60 0.00 -1.21 -1.46 119.26 122.49 3bj2 h ALA 26 Ca 0.07 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 3bj2 h ALA 26 Cb 0.11 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 17.57 3bj2 h ALA 26 CO -0.01 0.63 -0.06 1.15 0.00 0.00 0.00 179.25 180.96 3bj2 h THR 27 N 1.17 1.03 -0.29 0.00 2.02 -0.92 -0.93 112.91 114.99 3bj2 h THR 27 Ca 0.29 -0.71 -0.01 0.00 0.77 0.00 0.00 66.41 66.76 3bj2 h THR 27 Cb 0.06 1.47 -0.01 0.00 -1.74 0.00 0.00 68.15 67.92 3bj2 h THR 27 CO -0.04 0.17 0.15 0.25 0.37 0.00 0.00 175.52 176.41 3bj2 h LEU 28 N -0.51 0.37 -0.58 2.58 5.85 -1.30 -1.10 115.31 120.61 3bj2 h LEU 28 Ca -0.02 -0.10 0.07 0.00 0.84 0.00 0.00 57.88 58.68 3bj2 h LEU 28 Cb 0.40 -0.09 -0.06 0.00 0.37 0.00 0.00 40.66 41.28 3bj2 h LEU 28 CO 0.03 0.36 0.25 0.00 -0.34 0.00 0.00 178.44 178.74 3bj2 h ALA 29 N 1.02 0.75 0.02 1.25 0.00 -1.27 -1.51 119.26 119.51 3bj2 h ALA 29 Ca 0.10 0.06 0.02 0.00 0.00 0.00 0.00 54.91 55.09 3bj2 h ALA 29 Cb 0.08 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 3bj2 h ALA 29 CO -0.01 -0.14 -0.16 -0.09 0.00 0.00 0.00 179.25 178.85 3bj2 h ARG 30 N 0.46 -0.26 -0.35 0.00 9.65 -0.80 -1.46 114.38 121.62 3bj2 h ARG 30 Ca 0.28 0.02 0.05 0.00 -1.10 0.00 0.00 59.98 59.23 3bj2 h ARG 30 Cb 0.28 0.06 -0.05 0.00 -1.39 0.00 0.00 29.97 28.87 3bj2 h ARG 30 CO -0.25 -0.17 0.07 0.00 2.80 0.00 0.00 179.97 182.42 3bj2 h LEU 32 N 0.19 0.00 0.12 0.00 3.38 -1.05 0.91 115.31 118.85 3bj2 h LEU 32 Ca 0.17 0.00 -0.34 0.00 0.09 0.00 0.00 57.88 57.80 3bj2 h LEU 32 Cb 0.19 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.93 3bj2 h LEU 32 CO -0.22 0.14 -1.82 0.40 0.09 0.00 0.00 178.44 177.02 3bj2 h ILE 33 N 0.00 0.74 0.12 1.22 2.04 -0.89 -3.26 117.51 117.48 3bj2 h ILE 33 Ca -0.00 -2.35 -0.28 0.00 1.00 0.00 0.00 64.86 63.24 3bj2 h ILE 33 Cb 0.56 2.52 0.01 0.00 -0.74 0.00 0.00 36.82 39.18 3bj2 h ILE 33 CO 0.02 0.80 -1.22 0.58 0.00 0.00 0.00 178.15 178.33 3bj2 h VAL 34 N -0.10 1.43 -2.65 1.67 2.07 -0.51 -3.37 116.25 114.79 3bj2 h VAL 34 Ca -0.39 -2.85 -0.60 0.00 0.82 0.00 0.00 66.70 63.67 3bj2 h VAL 34 Cb 1.92 2.84 -0.41 0.00 -1.52 0.00 0.00 31.29 34.13 3bj2 h VAL 34 CO 0.06 0.84 -0.71 -1.22 0.02 0.00 0.00 177.57 176.56 3bj2 n TYR 35 N -3.62 2.17 0.30 1.57 4.01 0.31 -4.99 117.16 116.90 3bj2 n TYR 35 Ca -0.10 -4.01 0.16 0.00 -0.16 0.00 0.00 57.90 53.80 3bj2 n TYR 35 Cb 1.00 -0.40 0.76 0.00 -0.31 0.00 0.00 39.34 40.39 3bj2 n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3bj2 h PRO 36 N 5.05 0.00 0.00 -0.72 0.13 -1.72 -2.11 132.00 132.64 3bj2 h PRO 36 Ca 0.18 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.31 3bj2 h PRO 36 Cb 0.78 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.91 3bj2 h PRO 36 CO 0.65 0.00 -0.01 0.11 -0.23 0.00 0.00 178.00 178.52 3bj2 h TRP 37 N 0.00 0.00 -0.00 1.56 0.09 -1.91 -2.14 115.95 113.55 3bj2 h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 3bj2 h TRP 37 Cb 0.24 0.00 -0.00 0.00 0.08 0.00 0.00 29.16 29.48 3bj2 h TRP 37 CO 0.00 0.01 0.02 1.79 0.09 0.00 0.00 178.44 180.35 3bj2 h THR 38 N 0.00 0.12 -0.03 0.12 1.35 -1.69 -2.15 112.91 110.62 3bj2 h THR 38 Ca -0.00 0.00 0.01 0.00 -0.55 0.00 0.00 66.41 65.87 3bj2 h THR 38 Cb 0.22 0.98 -0.00 0.00 -1.73 0.00 0.00 68.15 67.62 3bj2 h THR 38 CO 0.00 0.00 0.02 1.56 -0.25 0.00 0.00 175.52 176.86 3bj2 h GLN 39 N 0.00 0.00 -0.81 4.72 4.20 -1.60 -2.16 115.11 119.46 3bj2 h GLN 39 Ca 0.00 0.00 0.09 0.00 0.06 0.00 0.00 58.65 58.80 3bj2 h GLN 39 Cb 0.04 0.00 -0.06 0.00 0.30 0.00 0.00 27.48 27.76 3bj2 h GLN 39 CO -0.00 0.00 0.53 -0.09 -0.67 0.00 0.00 178.83 178.60 3bj2 h ARG 40 N 0.00 0.75 0.00 1.46 2.43 -1.60 -1.68 114.38 115.74 3bj2 h ARG 40 Ca 0.01 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 3bj2 h ARG 40 Cb 0.06 -0.17 0.00 0.00 -0.42 0.00 0.00 29.97 29.44 3bj2 h ARG 40 CO -0.00 0.50 0.00 1.88 -1.51 0.00 0.00 179.97 180.84 3bj2 h TYR 41 N 0.77 0.00 -0.61 2.20 0.05 -1.60 -3.10 116.97 114.67 3bj2 h TYR 41 Ca 0.37 0.00 -0.45 0.00 0.05 0.00 0.00 58.73 58.71 3bj2 h TYR 41 Cb 0.41 0.00 -0.34 0.00 1.01 0.00 0.00 36.73 37.82 3bj2 h TYR 41 CO -0.00 0.00 -0.67 1.19 -1.05 0.00 0.00 178.16 177.63 3bj2 n PHE 42 N -2.41 2.23 0.20 4.88 3.72 -0.63 -4.85 117.46 120.59 3bj2 n PHE 42 Ca 0.01 -2.11 0.13 0.00 -0.05 0.00 0.00 57.45 55.43 3bj2 n PHE 42 Cb 0.18 -0.38 0.71 0.00 -0.94 0.00 0.00 39.48 39.05 3bj2 n PHE 42 CO 0.00 0.00 0.00 0.78 -0.05 0.00 0.00 176.76 177.49 3bj2 h GLY 43 N 1.92 0.00 -3.77 1.37 0.00 -1.56 -1.97 103.07 99.06 3bj2 h GLY 43 Ca 0.31 0.00 -0.55 0.00 0.00 0.00 0.00 47.33 47.09 3bj2 h GLY 43 CO 0.65 0.00 0.57 0.70 0.00 0.00 0.00 176.54 178.46 3bj2 n ASN 44 N -2.41 5.31 -0.09 0.19 5.03 -1.26 -4.53 115.26 117.50 3bj2 n ASN 44 Ca -0.02 -3.71 0.01 0.00 0.87 0.00 0.00 54.58 51.73 3bj2 n ASN 44 Cb 0.04 -0.84 0.01 0.00 -1.02 0.00 0.00 39.78 37.97 3bj2 n ASN 44 CO 0.00 0.00 0.00 0.49 -1.83 0.00 0.00 177.26 175.92 3bj2 n PHE 45 N -1.03 0.03 0.00 3.10 3.01 -0.74 -5.13 117.46 116.70 3bj2 n PHE 45 Ca 0.57 -0.14 0.00 0.00 1.01 0.00 0.00 57.45 58.89 3bj2 n PHE 45 Cb 1.15 -0.01 0.00 0.00 -0.01 0.00 0.00 39.48 40.60 3bj2 n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3bj2 n GLY 46 N -0.01 1.05 3.63 1.37 0.00 -1.26 -4.71 105.19 105.26 3bj2 n GLY 46 Ca 0.01 -1.58 -0.43 0.00 0.00 0.00 0.00 46.02 44.03 3bj2 n GLY 46 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3bj2 s ASN 47 N -4.00 6.33 0.00 1.61 3.84 -1.26 -4.88 114.94 116.58 3bj2 s ASN 47 Ca 0.00 1.56 0.00 0.00 0.21 0.00 0.00 52.86 54.63 3bj2 s ASN 47 Cb 0.00 -2.53 0.00 0.00 -0.55 0.00 0.00 41.25 38.17 3bj2 s ASN 47 CO 0.00 -1.31 0.44 -0.11 -2.79 0.00 0.00 177.10 173.33 3bj2 n LEU 48 N 8.63 0.00 0.00 3.21 7.94 -1.26 -4.06 117.00 131.46 3bj2 n LEU 48 Ca 0.19 -0.14 0.00 0.00 -1.11 0.00 0.00 56.01 54.95 3bj2 n LEU 48 Cb 0.45 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.40 3bj2 n LEU 48 CO 0.65 0.10 -0.16 0.00 -1.11 0.00 0.00 177.39 176.87 3bj2 n TYR 49 N 0.00 0.00 -1.94 1.96 4.11 -1.26 -4.80 117.16 115.24 3bj2 n TYR 49 Ca 0.00 0.00 -0.34 0.00 -0.00 0.00 0.00 57.90 57.56 3bj2 n TYR 49 Cb 0.51 0.00 0.03 0.00 -0.00 0.00 0.00 39.34 39.88 3bj2 n TYR 49 CO 0.00 0.00 0.00 1.21 -0.00 0.00 0.00 176.86 178.07 3bj2 s ASN 50 N -0.98 5.29 0.02 9.48 3.84 -1.26 -5.01 114.94 126.32 3bj2 s ASN 50 Ca 0.00 2.10 -0.12 0.00 0.21 0.00 0.00 52.86 55.05 3bj2 s ASN 50 Cb 0.00 -2.57 -0.33 0.00 -0.55 0.00 0.00 41.25 37.80 3bj2 s ASN 50 CO 0.00 -1.51 0.95 0.00 -2.79 0.00 0.00 177.10 173.75 3bj2 h ALA 51 N 0.48 -0.03 0.00 1.71 0.00 -2.00 -2.83 119.26 116.60 3bj2 h ALA 51 Ca -0.48 -0.94 -0.02 0.00 0.00 0.00 0.00 54.91 53.47 3bj2 h ALA 51 Cb 1.26 0.21 -0.00 0.00 0.00 0.00 0.00 17.79 19.26 3bj2 h ALA 51 CO 0.55 0.84 -0.07 0.00 0.00 0.00 0.00 179.25 180.57 3bj2 h ALA 52 N 0.25 1.85 -0.15 0.00 0.00 -1.99 -2.30 119.26 116.92 3bj2 h ALA 52 Ca -0.25 -0.07 0.01 0.00 0.00 0.00 0.00 54.91 54.60 3bj2 h ALA 52 Cb 2.12 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.88 3bj2 h ALA 52 CO 0.24 0.09 0.08 0.00 0.00 0.00 0.00 179.25 179.66 3bj2 h ALA 53 N 1.93 0.18 0.05 0.00 0.00 -1.86 0.89 119.26 120.45 3bj2 h ALA 53 Ca -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 3bj2 h ALA 53 Cb 0.13 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.89 3bj2 h ALA 53 CO 0.01 -0.35 -0.02 0.82 0.00 0.00 0.00 179.25 179.71 3bj2 h ILE 54 N 0.17 0.97 -0.88 0.00 2.04 -1.29 -2.14 117.51 116.38 3bj2 h ILE 54 Ca 0.06 -0.04 0.06 0.00 1.00 0.00 0.00 64.86 65.94 3bj2 h ILE 54 Cb 0.00 0.99 -0.06 0.00 -0.74 0.00 0.00 36.82 37.02 3bj2 h ILE 54 CO -0.04 0.01 0.57 0.24 0.00 0.00 0.00 178.15 178.94 3bj2 h MET 55 N -0.08 0.98 0.00 2.37 2.86 -1.33 -2.59 114.93 117.14 3bj2 h MET 55 Ca -0.01 -0.06 0.00 0.00 -2.06 0.00 0.00 59.70 57.57 3bj2 h MET 55 Cb 0.06 -0.22 0.00 0.00 0.06 0.00 0.00 31.60 31.50 3bj2 h MET 55 CO 0.01 0.65 -0.01 0.41 1.06 0.00 0.00 176.91 179.03 3bj2 n GLY 56 N -1.40 -1.50 3.65 8.32 0.00 0.30 -4.89 105.19 109.67 3bj2 n GLY 56 Ca 0.13 -0.10 -0.43 0.00 0.00 0.00 0.00 46.02 45.62 3bj2 n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3bj2 s ASN 57 N -3.02 6.86 0.38 1.61 3.84 -0.81 -4.91 114.94 118.89 3bj2 s ASN 57 Ca 0.14 1.68 0.16 0.00 0.21 0.00 0.00 52.86 55.05 3bj2 s ASN 57 Cb 0.19 -2.54 0.76 0.00 -0.55 0.00 0.00 41.25 39.11 3bj2 s ASN 57 CO 0.53 -0.84 1.81 1.55 -2.79 0.00 0.00 177.10 177.36 3bj2 h PRO 58 N 8.59 0.00 -0.25 0.43 0.13 -1.90 -2.14 132.00 136.86 3bj2 h PRO 58 Ca -0.28 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 64.76 3bj2 h PRO 58 Cb 1.11 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.24 3bj2 h PRO 58 CO 0.98 0.37 -0.18 1.98 -0.23 0.00 0.00 178.00 180.92 3bj2 h MET 59 N 0.00 0.56 -0.55 0.86 4.05 -1.91 -2.18 114.93 115.76 3bj2 h MET 59 Ca -0.00 -0.27 0.00 0.00 -0.28 0.00 0.00 59.70 59.15 3bj2 h MET 59 Cb 0.73 -0.00 -0.03 0.00 -0.80 0.00 0.00 31.60 31.50 3bj2 h MET 59 CO 0.05 0.85 0.36 0.82 0.23 0.00 0.00 176.91 179.22 3bj2 h ILE 60 N 0.27 1.15 -0.11 1.77 2.04 -1.83 0.28 117.51 121.09 3bj2 h ILE 60 Ca 0.05 -0.27 0.03 0.00 1.00 0.00 0.00 64.86 65.66 3bj2 h ILE 60 Cb 0.72 0.34 -0.03 0.00 -0.74 0.00 0.00 36.82 37.10 3bj2 h ILE 60 CO 0.05 0.14 -0.08 0.00 0.00 0.00 0.00 178.15 178.26 3bj2 h ALA 61 N 1.20 0.00 -0.39 1.87 0.00 -1.33 0.62 119.26 121.23 3bj2 h ALA 61 Ca 0.20 0.04 0.04 0.00 0.00 0.00 0.00 54.91 55.20 3bj2 h ALA 61 Cb -0.08 0.18 -0.04 0.00 0.00 0.00 0.00 17.79 17.86 3bj2 h ALA 61 CO -0.04 -0.54 0.16 -0.22 0.00 0.00 0.00 179.25 178.61 3bj2 h LYS 62 N -0.10 0.33 -0.01 0.00 3.11 -1.26 -2.01 116.57 116.63 3bj2 h LYS 62 Ca 0.07 -0.02 -0.10 0.00 -2.81 0.00 0.00 60.65 57.79 3bj2 h LYS 62 Cb 0.20 -0.07 -0.01 0.00 -1.00 0.00 0.00 32.23 31.34 3bj2 h LYS 62 CO -0.17 0.22 -0.48 1.25 -2.81 0.00 0.00 179.45 177.46 3bj2 h HIS 63 N 0.34 0.04 -0.58 1.91 2.76 -0.61 -1.75 115.15 117.26 3bj2 h HIS 63 Ca 0.17 -0.01 -0.07 0.00 -2.20 0.00 0.00 60.37 58.26 3bj2 h HIS 63 Cb 0.12 -0.01 -0.02 0.00 1.55 0.00 0.00 27.41 29.05 3bj2 h HIS 63 CO -0.13 0.51 0.08 0.78 -1.30 0.00 0.00 177.93 177.87 3bj2 h GLY 64 N 1.42 1.02 0.99 5.26 0.00 -0.50 -1.84 103.07 109.42 3bj2 h GLY 64 Ca -0.00 -0.66 0.00 0.00 0.00 0.00 0.00 47.33 46.67 3bj2 h GLY 64 CO 0.06 0.61 0.07 -0.84 0.00 0.00 0.00 176.54 176.45 3bj2 h THR 65 N 0.89 1.04 -0.93 4.70 2.02 -0.89 -2.70 112.91 117.04 3bj2 h THR 65 Ca 0.18 -0.10 0.18 0.00 0.77 0.00 0.00 66.41 67.44 3bj2 h THR 65 Cb 0.41 0.90 -0.11 0.00 -1.74 0.00 0.00 68.15 67.62 3bj2 h THR 65 CO 0.01 0.04 0.52 0.74 0.37 0.00 0.00 175.52 177.20 3bj2 h THR 66 N 0.14 0.67 -0.38 3.16 2.02 -0.97 -1.98 112.91 115.57 3bj2 h THR 66 Ca 0.04 -0.22 -0.01 0.00 0.77 0.00 0.00 66.41 66.99 3bj2 h THR 66 Cb 0.00 -0.04 -0.02 0.00 -1.74 0.00 0.00 68.15 66.35 3bj2 h THR 66 CO -0.01 0.12 0.22 0.40 0.37 0.00 0.00 175.52 176.62 3bj2 h ILE 67 N 0.65 1.14 -0.36 3.11 2.04 -1.03 -1.14 117.51 121.92 3bj2 h ILE 67 Ca 0.54 -0.36 -0.08 0.00 1.00 0.00 0.00 64.86 65.97 3bj2 h ILE 67 Cb 0.85 0.68 -0.02 0.00 -0.74 0.00 0.00 36.82 37.60 3bj2 h ILE 67 CO -0.40 0.15 -0.09 -0.07 0.00 0.00 0.00 178.15 177.73 3bj2 h LEU 68 N 0.50 0.60 -0.58 1.44 -0.00 -1.14 -0.86 115.31 115.27 3bj2 h LEU 68 Ca 0.14 -0.16 -0.13 0.00 -0.00 0.00 0.00 57.88 57.73 3bj2 h LEU 68 Cb 0.04 -0.16 -0.01 0.00 -0.00 0.00 0.00 40.66 40.53 3bj2 h LEU 68 CO -0.02 0.74 -0.23 0.45 -0.00 0.00 0.00 178.44 179.38 3bj2 h HIS 69 N 0.57 1.02 -0.42 1.13 3.86 -1.25 -1.29 115.15 118.78 3bj2 h HIS 69 Ca 0.11 -0.24 0.07 0.00 -1.16 0.00 0.00 60.37 59.14 3bj2 h HIS 69 Cb 0.50 -0.24 -0.06 0.00 1.06 0.00 0.00 27.41 28.67 3bj2 h HIS 69 CO 0.02 1.02 0.05 0.78 0.86 0.00 0.00 177.93 180.67 3bj2 h GLY 70 N 0.92 0.47 1.00 2.45 0.00 -0.66 -2.45 103.07 104.79 3bj2 h GLY 70 Ca 0.10 0.00 0.01 0.00 0.00 0.00 0.00 47.33 47.45 3bj2 h GLY 70 CO 0.06 -0.07 0.65 1.41 0.00 0.00 0.00 176.54 178.60 3bj2 h LEU 71 N 0.18 1.12 -0.93 3.11 3.38 -1.00 -2.63 115.31 118.54 3bj2 h LEU 71 Ca 0.21 -0.03 0.16 0.00 0.09 0.00 0.00 57.88 58.31 3bj2 h LEU 71 Cb 0.27 -0.28 -0.10 0.00 0.09 0.00 0.00 40.66 40.64 3bj2 h LEU 71 CO -0.29 0.81 0.53 -0.78 0.09 0.00 0.00 178.44 178.80 3bj2 h ASP 72 N 1.33 0.67 -0.77 -0.43 3.58 -0.88 -1.40 116.42 118.52 3bj2 h ASP 72 Ca 0.36 0.09 0.06 0.00 0.42 0.00 0.00 57.03 57.96 3bj2 h ASP 72 Cb -0.14 -0.02 -0.05 0.00 1.72 0.00 0.00 39.33 40.83 3bj2 h ASP 72 CO -0.08 0.26 0.50 0.03 -2.88 0.00 0.00 179.24 177.08 3bj2 h ARG 73 N 0.71 0.83 -0.19 0.28 -0.00 -1.06 -0.15 114.38 114.80 3bj2 h ARG 73 Ca 0.52 -0.05 -0.19 0.00 -0.50 0.00 0.00 59.98 59.76 3bj2 h ARG 73 Cb 0.75 -0.19 0.00 0.00 0.00 0.00 0.00 29.97 30.54 3bj2 h ARG 73 CO -0.37 0.55 -0.65 0.00 0.00 0.00 0.00 179.97 179.51 3bj2 h ALA 74 N 1.58 0.50 -0.89 0.04 0.00 -1.32 -2.71 119.26 116.46 3bj2 h ALA 74 Ca 0.32 -0.55 0.03 0.00 0.00 0.00 0.00 54.91 54.70 3bj2 h ALA 74 Cb 0.19 -0.06 -0.05 0.00 0.00 0.00 0.00 17.79 17.87 3bj2 h ALA 74 CO -0.11 0.70 0.58 0.28 0.00 0.00 0.00 179.25 180.70 3bj2 h VAL 75 N 0.51 1.17 -0.00 0.00 2.07 -0.31 -2.14 116.25 117.55 3bj2 h VAL 75 Ca -0.01 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 67.11 3bj2 h VAL 75 Cb 1.24 -0.07 0.00 0.00 -1.52 0.00 0.00 31.29 30.94 3bj2 h VAL 75 CO 0.13 0.21 -0.06 0.29 0.02 0.00 0.00 177.57 178.16 3bj2 n LYS 76 N -4.51 0.42 -2.65 1.57 4.76 -0.16 -4.11 118.16 113.47 3bj2 n LYS 76 Ca 0.11 -0.07 -0.14 0.00 -2.87 0.00 0.00 58.31 55.34 3bj2 n LYS 76 Cb 0.06 -1.50 0.02 0.00 -1.84 0.00 0.00 35.03 31.78 3bj2 n LYS 76 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 3bj2 n ASN 77 N -1.23 2.18 0.30 4.39 3.02 -0.99 -4.99 115.26 117.95 3bj2 n ASN 77 Ca 0.13 -2.96 0.19 0.00 -0.03 0.00 0.00 54.58 51.91 3bj2 n ASN 77 Cb 0.27 -0.52 0.90 0.00 -0.61 0.00 0.00 39.78 39.83 3bj2 n ASN 77 CO 0.00 0.00 0.00 0.24 -2.62 0.00 0.00 177.26 174.88 3bj2 h MET 78 N 2.91 0.00 -0.06 3.52 2.86 -1.55 -0.82 114.93 121.78 3bj2 h MET 78 Ca 0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 3bj2 h MET 78 Cb 1.10 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.76 3bj2 h MET 78 CO 0.58 0.01 0.00 -0.25 1.06 0.00 0.00 176.91 178.31 3bj2 n ASP 79 N -3.11 2.49 -2.34 1.22 10.43 -1.26 -4.39 116.55 119.59 3bj2 n ASP 79 Ca -0.01 -1.82 0.00 0.00 2.57 0.00 0.00 54.79 55.53 3bj2 n ASP 79 Cb 0.21 -0.03 0.04 0.00 1.84 0.00 0.00 41.12 43.19 3bj2 n ASP 79 CO 0.00 0.00 0.00 0.59 -1.07 0.00 0.00 177.20 176.72 3bj2 n ASN 80 N 0.93 1.53 -0.22 -2.24 3.02 -0.33 -4.97 115.26 112.99 3bj2 n ASN 80 Ca 0.16 -2.12 -0.08 0.00 -0.03 0.00 0.00 54.58 52.51 3bj2 n ASN 80 Cb 0.51 -0.42 0.03 0.00 -0.61 0.00 0.00 39.78 39.29 3bj2 n ASN 80 CO 0.00 0.00 0.00 0.40 -2.62 0.00 0.00 177.26 175.04 3bj2 h ILE 81 N 5.81 1.24 0.05 2.41 2.04 -1.72 -2.52 117.51 124.83 3bj2 h ILE 81 Ca -0.14 -0.84 0.02 0.00 1.00 0.00 0.00 64.86 64.90 3bj2 h ILE 81 Cb 1.47 0.63 -0.03 0.00 -0.74 0.00 0.00 36.82 38.16 3bj2 h ILE 81 CO 0.17 0.32 -0.18 0.50 0.00 0.00 0.00 178.15 178.97 3bj2 h LYS 82 N 0.87 -0.30 -0.59 2.37 3.64 -1.91 -0.17 116.57 120.48 3bj2 h LYS 82 Ca 0.20 0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.59 3bj2 h LYS 82 Cb 0.29 0.07 -0.03 0.00 -0.41 0.00 0.00 32.23 32.15 3bj2 h LYS 82 CO -0.01 -0.20 0.34 0.00 -2.27 0.00 0.00 179.45 177.31 3bj2 h ALA 83 N 0.56 0.75 -0.89 5.00 0.00 -1.97 -1.82 119.26 120.90 3bj2 h ALA 83 Ca 0.04 -0.09 0.09 0.00 0.00 0.00 0.00 54.91 54.95 3bj2 h ALA 83 Cb 0.36 -0.24 -0.06 0.00 0.00 0.00 0.00 17.79 17.85 3bj2 h ALA 83 CO -0.14 0.25 0.58 1.15 0.00 0.00 0.00 179.25 181.09 3bj2 h THR 84 N 0.79 1.00 -0.47 0.00 2.02 -1.00 -2.68 112.91 112.57 3bj2 h THR 84 Ca 0.21 -0.32 0.00 0.00 0.77 0.00 0.00 66.41 67.07 3bj2 h THR 84 Cb 0.02 -0.00 0.00 0.00 -1.74 0.00 0.00 68.15 66.42 3bj2 h THR 84 CO -0.04 0.17 0.00 -1.22 0.37 0.00 0.00 175.52 174.80 3bj2 n TYR 85 N -4.52 0.62 -0.15 3.16 4.02 -0.11 -4.62 117.16 115.55 3bj2 n TYR 85 Ca 0.15 -0.31 -0.03 0.00 -0.01 0.00 0.00 57.90 57.70 3bj2 n TYR 85 Cb 0.28 0.00 0.06 0.00 -0.02 0.00 0.00 39.34 39.66 3bj2 n TYR 85 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3bj2 h ALA 86 N 3.99 0.52 -0.22 -0.72 0.00 -0.98 0.27 119.26 122.12 3bj2 h ALA 86 Ca 0.00 0.11 -0.07 0.00 0.00 0.00 0.00 54.91 54.95 3bj2 h ALA 86 Cb 0.68 0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.63 3bj2 h ALA 86 CO 0.00 -0.33 -0.15 0.93 0.00 0.00 0.00 179.25 179.70 3bj2 h GLU 87 N 0.20 0.50 -1.01 0.00 4.39 -1.84 -2.41 114.58 114.42 3bj2 h GLU 87 Ca 0.24 -0.24 0.06 0.00 0.34 0.00 0.00 59.36 59.76 3bj2 h GLU 87 Cb 0.33 -0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 28.91 3bj2 h GLU 87 CO -0.34 0.80 0.65 -0.07 -1.16 0.00 0.00 179.01 178.89 3bj2 h LEU 88 N 0.20 1.06 0.02 1.33 3.38 -1.81 0.13 115.31 119.62 3bj2 h LEU 88 Ca 0.04 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.02 3bj2 h LEU 88 Cb 0.67 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 41.20 3bj2 h LEU 88 CO 0.04 0.69 -0.01 -1.28 0.09 0.00 0.00 178.44 177.97 3bj2 h SER 89 N 1.21 -0.03 -0.34 -0.43 0.87 -0.89 -1.59 113.55 112.34 3bj2 h SER 89 Ca 0.42 -0.03 0.07 0.00 -1.23 0.00 0.00 61.79 61.02 3bj2 h SER 89 Cb 0.12 0.01 -0.06 0.00 -0.44 0.00 0.00 62.40 62.02 3bj2 h SER 89 CO -0.16 0.02 -0.06 0.58 -0.53 0.00 0.00 176.83 176.68 3bj2 h VAL 90 N -0.07 0.68 -0.29 2.23 2.07 -1.09 -2.16 116.25 117.62 3bj2 h VAL 90 Ca -0.00 -0.01 0.06 0.00 0.82 0.00 0.00 66.70 67.57 3bj2 h VAL 90 Cb 0.06 0.65 -0.06 0.00 -1.52 0.00 0.00 31.29 30.42 3bj2 h VAL 90 CO 0.01 0.00 -0.10 0.25 0.02 0.00 0.00 177.57 177.75 3bj2 h LEU 91 N 0.02 -0.35 -0.43 2.57 5.85 -0.69 0.61 115.31 122.91 3bj2 h LEU 91 Ca 0.17 0.10 0.00 0.00 0.84 0.00 0.00 57.88 58.98 3bj2 h LEU 91 Cb 0.25 0.21 0.00 0.00 0.37 0.00 0.00 40.66 41.49 3bj2 h LEU 91 CO -0.33 -0.13 0.00 0.45 -0.34 0.00 0.00 178.44 178.09 3bj2 h HIS 92 N -0.04 0.00 0.00 1.25 3.86 -1.09 -0.38 115.15 118.75 3bj2 h HIS 92 Ca 0.15 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.36 3bj2 h HIS 92 Cb 0.26 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.73 3bj2 h HIS 92 CO -0.30 0.00 0.00 0.45 0.86 0.00 0.00 177.93 178.94 3bj2 n SER 93 N -2.65 0.00 -0.33 2.45 2.88 -0.83 -1.25 113.62 113.89 3bj2 n SER 93 Ca 0.03 0.00 0.09 0.00 -1.33 0.00 0.00 58.87 57.67 3bj2 n SER 93 Cb 0.39 -0.21 0.29 0.00 -0.75 0.00 0.00 64.21 63.94 3bj2 n SER 93 CO 0.00 0.00 0.00 -0.33 -1.23 0.00 0.00 175.04 173.48 3bj2 h GLU 94 N 0.00 0.85 0.00 -1.46 5.08 -1.08 0.89 114.58 118.86 3bj2 h GLU 94 Ca 0.00 -0.05 -0.34 0.00 -1.00 0.00 0.00 59.36 57.97 3bj2 h GLU 94 Cb 0.00 -0.19 -0.05 0.00 0.50 0.00 0.00 28.75 29.01 3bj2 h GLU 94 CO 0.00 0.56 -1.89 1.17 -1.00 0.00 0.00 179.01 177.85 3bj2 n LYS 95 N -4.61 0.57 0.01 2.33 4.81 -1.13 -4.64 118.16 115.50 3bj2 n LYS 95 Ca 0.19 0.40 0.11 0.00 -0.87 0.00 0.00 58.31 58.14 3bj2 n LYS 95 Cb 0.42 -1.61 0.02 0.00 0.02 0.00 0.00 35.03 33.88 3bj2 n LYS 95 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 3bj2 n LEU 96 N -4.35 0.71 -4.26 3.14 4.77 -0.17 -4.99 117.00 111.85 3bj2 n LEU 96 Ca -0.42 -0.20 -0.36 0.00 -0.03 0.00 0.00 56.01 55.00 3bj2 n LEU 96 Cb 0.77 -0.10 -0.04 0.00 -2.33 0.00 0.00 43.42 41.72 3bj2 n LEU 96 CO 0.11 0.14 -0.11 1.41 -1.33 0.00 0.00 177.39 177.61 3bj2 n HIS 97 N -1.67 -1.59 -1.92 -1.77 8.25 0.31 -4.90 115.22 111.93 3bj2 n HIS 97 Ca 0.03 0.76 -0.42 0.00 -0.26 0.00 0.00 57.72 57.83 3bj2 n HIS 97 Cb 0.37 -2.82 -0.03 0.00 1.12 0.00 0.00 29.99 28.63 3bj2 n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3bj2 s VAL 98 N -3.43 3.23 0.17 1.59 1.01 -0.38 -4.98 120.40 117.59 3bj2 s VAL 98 Ca 0.63 0.51 -0.31 0.00 0.00 0.00 0.00 61.98 62.80 3bj2 s VAL 98 Cb -0.35 -3.33 -0.09 0.00 0.00 0.00 0.00 36.38 32.62 3bj2 s VAL 98 CO 0.95 -0.02 1.43 -0.62 0.00 0.00 0.00 175.10 176.84 3bj2 s ASP 99 N 2.99 6.74 0.63 3.32 -1.08 -1.26 -4.80 116.67 123.21 3bj2 s ASP 99 Ca 0.76 2.48 0.40 0.00 -0.52 0.00 0.00 52.55 55.66 3bj2 s ASP 99 Cb -0.38 -2.60 2.15 0.00 -1.46 0.00 0.00 42.92 40.63 3bj2 s ASP 99 CO 0.33 -0.69 2.29 1.55 0.52 0.00 0.00 175.17 179.17 3bj2 h PRO 100 N 6.25 0.00 -0.06 4.34 0.13 -1.96 -2.14 132.00 138.56 3bj2 h PRO 100 Ca -0.43 0.00 0.02 0.00 -0.87 0.00 0.00 66.00 64.71 3bj2 h PRO 100 Cb 1.21 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.34 3bj2 h PRO 100 CO 0.85 0.01 0.06 0.22 -0.23 0.00 0.00 178.00 178.91 3bj2 h ASP 101 N 0.00 0.00 0.08 1.44 3.58 -2.02 -1.78 116.42 117.72 3bj2 h ASP 101 Ca -0.00 0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.42 3bj2 h ASP 101 Cb 0.08 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.12 3bj2 h ASP 101 CO 0.00 0.00 -0.12 0.78 -2.88 0.00 0.00 179.24 177.02 3bj2 h ASN 102 N 0.00 0.09 -0.63 2.28 2.35 -1.76 -1.92 115.58 115.99 3bj2 h ASN 102 Ca 0.03 -0.01 -0.02 0.00 -0.55 0.00 0.00 56.30 55.75 3bj2 h ASN 102 Cb 0.15 -0.02 -0.03 0.00 0.05 0.00 0.00 38.32 38.47 3bj2 h ASN 102 CO -0.00 0.22 0.31 -0.26 -1.65 0.00 0.00 177.43 176.06 3bj2 h PHE 103 N 0.09 0.89 -0.52 1.19 0.04 -1.51 -1.10 116.94 116.02 3bj2 h PHE 103 Ca 0.02 -0.04 -0.00 0.00 2.80 0.00 0.00 57.97 60.75 3bj2 h PHE 103 Cb 0.27 -0.28 -0.03 0.00 2.20 0.00 0.00 35.95 38.12 3bj2 h PHE 103 CO 0.00 0.66 0.32 0.87 -0.60 0.00 0.00 178.31 179.57 3bj2 h LYS 104 N 0.86 0.70 -0.12 1.51 1.79 -1.52 -0.56 116.57 119.21 3bj2 h LYS 104 Ca 0.22 -0.06 0.00 0.00 -2.18 0.00 0.00 60.65 58.63 3bj2 h LYS 104 Cb 0.09 -0.15 -0.01 0.00 -1.58 0.00 0.00 32.23 30.59 3bj2 h LYS 104 CO -0.03 0.49 0.07 -0.07 -1.08 0.00 0.00 179.45 178.84 3bj2 h LEU 105 N 0.70 0.12 -0.55 2.94 3.38 -1.06 -0.06 115.31 120.78 3bj2 h LEU 105 Ca 0.19 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.16 3bj2 h LEU 105 Cb -0.03 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 40.66 3bj2 h LEU 105 CO -0.04 0.09 0.36 0.25 0.09 0.00 0.00 178.44 179.19 3bj2 h LEU 106 N 0.15 0.64 -0.49 1.67 7.12 -1.17 -1.76 115.31 121.47 3bj2 h LEU 106 Ca 0.05 -0.02 0.05 0.00 0.13 0.00 0.00 57.88 58.08 3bj2 h LEU 106 Cb -0.01 -0.16 -0.04 0.00 -0.53 0.00 0.00 40.66 39.92 3bj2 h LEU 106 CO -0.02 0.47 0.24 0.28 -0.13 0.00 0.00 178.44 179.28 3bj2 h SER 107 N 0.75 0.33 -0.68 1.25 0.02 -0.79 0.04 113.55 114.48 3bj2 h SER 107 Ca 0.20 0.03 -0.00 0.00 -0.84 0.00 0.00 61.79 61.18 3bj2 h SER 107 Cb -0.07 -0.03 -0.03 0.00 0.14 0.00 0.00 62.40 62.41 3bj2 h SER 107 CO -0.04 0.23 0.42 0.44 -1.14 0.00 0.00 176.83 176.74 3bj2 h ASP 108 N 0.47 0.81 -0.25 3.07 3.32 -0.75 -0.81 116.42 122.28 3bj2 h ASP 108 Ca 0.22 -0.05 0.02 0.00 0.02 0.00 0.00 57.03 57.24 3bj2 h ASP 108 Cb 0.15 -0.20 -0.03 0.00 0.22 0.00 0.00 39.33 39.47 3bj2 h ASP 108 CO -0.17 0.62 0.09 0.00 -1.72 0.00 0.00 179.24 178.07 3bj2 h LEU 110 N 0.21 0.30 -0.63 0.00 5.85 -0.79 -1.24 115.31 119.01 3bj2 h LEU 110 Ca 0.11 0.04 0.07 0.00 0.84 0.00 0.00 57.88 58.94 3bj2 h LEU 110 Cb 0.07 -0.01 -0.06 0.00 0.37 0.00 0.00 40.66 41.03 3bj2 h LEU 110 CO -0.11 0.21 0.30 0.74 -0.34 0.00 0.00 178.44 179.24 3bj2 h THR 111 N 0.44 0.88 -0.49 1.05 2.02 -0.90 0.21 112.91 116.12 3bj2 h THR 111 Ca 0.22 -0.19 -0.10 0.00 0.77 0.00 0.00 66.41 67.11 3bj2 h THR 111 Cb 0.17 0.29 -0.02 0.00 -1.74 0.00 0.00 68.15 66.85 3bj2 h THR 111 CO -0.18 0.10 -0.09 0.40 0.37 0.00 0.00 175.52 176.12 3bj2 h ILE 112 N 0.55 1.26 -0.28 3.11 2.04 -0.82 0.13 117.51 123.49 3bj2 h ILE 112 Ca 0.30 -1.20 -0.02 0.00 1.00 0.00 0.00 64.86 64.94 3bj2 h ILE 112 Cb 0.27 0.98 -0.01 0.00 -0.74 0.00 0.00 36.82 37.32 3bj2 h ILE 112 CO -0.23 0.42 0.10 0.58 0.00 0.00 0.00 178.15 179.02 3bj2 h VAL 113 N 0.81 1.19 -0.06 1.67 2.07 -0.72 -2.22 116.25 119.00 3bj2 h VAL 113 Ca 0.13 -0.59 -0.00 0.00 0.82 0.00 0.00 66.70 67.07 3bj2 h VAL 113 Cb 0.61 1.05 -0.00 0.00 -1.52 0.00 0.00 31.29 31.43 3bj2 h VAL 113 CO 0.04 0.20 0.04 0.58 0.02 0.00 0.00 177.57 178.44 3bj2 h VAL 114 N 0.30 1.06 -0.78 2.57 2.07 -0.74 -2.06 116.25 118.68 3bj2 h VAL 114 Ca 0.09 -0.17 0.11 0.00 0.82 0.00 0.00 66.70 67.55 3bj2 h VAL 114 Cb 0.21 1.07 -0.08 0.00 -1.52 0.00 0.00 31.29 30.97 3bj2 h VAL 114 CO -0.01 0.05 0.39 0.00 0.02 0.00 0.00 177.57 178.03 3bj2 h ALA 115 N 0.96 1.11 -0.65 1.67 0.00 -0.73 0.14 119.26 121.77 3bj2 h ALA 115 Ca 0.02 0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.93 3bj2 h ALA 115 Cb 0.06 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 3bj2 h ALA 115 CO -0.00 -0.05 0.16 0.00 0.00 0.00 0.00 179.25 179.35 3bj2 h ALA 116 N 1.49 0.86 0.04 0.00 0.00 -1.28 -0.20 119.26 120.17 3bj2 h ALA 116 Ca 0.40 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 3bj2 h ALA 116 Cb 0.48 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.02 3bj2 h ALA 116 CO -0.31 0.58 -0.02 0.37 0.00 0.00 0.00 179.25 179.87 3bj2 h GLN 117 N 0.97 -0.06 0.00 0.00 4.15 -0.82 -3.30 115.11 116.05 3bj2 h GLN 117 Ca 0.20 0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.61 3bj2 h GLN 117 Cb 0.37 0.01 -0.00 0.00 0.21 0.00 0.00 27.48 28.07 3bj2 h GLN 117 CO 0.00 0.42 -0.08 -0.07 -1.93 0.00 0.00 178.83 177.18 3bj2 h LEU 118 N -0.55 0.00 0.00 -2.39 3.38 -0.77 -3.49 115.31 111.48 3bj2 h LEU 118 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 3bj2 h LEU 118 Cb 0.50 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.25 3bj2 h LEU 118 CO 0.01 0.08 0.00 0.61 0.09 0.00 0.00 178.44 179.23 3bj2 n GLY 119 N 0.56 3.14 0.40 0.83 0.00 -0.09 -2.62 105.19 107.40 3bj2 n GLY 119 Ca 0.02 -0.16 0.19 0.00 0.00 0.00 0.00 46.02 46.07 3bj2 n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3bj2 h LYS 120 N 0.00 0.28 -0.11 1.61 1.63 -1.94 -0.86 116.57 117.18 3bj2 h LYS 120 Ca 0.00 -0.02 0.03 0.00 -0.85 0.00 0.00 60.65 59.82 3bj2 h LYS 120 Cb 0.00 -0.06 -0.00 0.00 -0.60 0.00 0.00 32.23 31.56 3bj2 h LYS 120 CO 0.00 0.18 0.12 0.00 -3.45 0.00 0.00 179.45 176.30 3bj2 h ALA 121 N 1.64 1.74 -1.08 5.00 0.00 -1.90 -3.32 119.26 121.33 3bj2 h ALA 121 Ca 0.38 -0.00 -0.75 0.00 0.00 0.00 0.00 54.91 54.54 3bj2 h ALA 121 Cb 1.08 0.01 -0.15 0.00 0.00 0.00 0.00 17.79 18.73 3bj2 h ALA 121 CO -0.10 -0.18 1.90 0.34 0.00 0.00 0.00 179.25 181.21 3bj2 n PHE 122 N -3.89 3.60 -1.89 0.00 7.35 -0.33 -4.87 117.46 117.44 3bj2 n PHE 122 Ca -0.00 -2.96 -0.30 0.00 -0.76 0.00 0.00 57.45 53.43 3bj2 n PHE 122 Cb 0.23 -2.07 0.19 0.00 0.35 0.00 0.00 39.48 38.18 3bj2 n PHE 122 CO 0.00 0.00 0.00 -1.54 -0.76 0.00 0.00 176.76 174.46 3bj2 s SER 123 N 1.64 3.01 0.19 -2.13 1.04 -1.25 -4.74 113.70 111.45 3bj2 s SER 123 Ca 0.41 0.29 -0.08 0.00 0.48 0.00 0.00 55.95 57.05 3bj2 s SER 123 Cb 0.06 -0.35 0.10 0.00 0.10 0.00 0.00 66.02 65.93 3bj2 s SER 123 CO 0.00 -2.80 1.66 1.23 0.98 0.00 0.00 173.24 174.31 3bj2 h GLY 124 N -1.69 1.16 0.73 7.32 0.00 -1.94 -0.09 103.07 108.55 3bj2 h GLY 124 Ca -0.44 -0.83 0.03 0.00 0.00 0.00 0.00 47.33 46.09 3bj2 h GLY 124 CO 0.38 0.76 0.04 0.83 0.00 0.00 0.00 176.54 178.55 3bj2 h GLU 125 N 0.98 0.12 -0.02 4.80 5.08 -1.98 0.15 114.58 123.71 3bj2 h GLU 125 Ca 0.18 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.53 3bj2 h GLU 125 Cb 0.53 -0.03 -0.00 0.00 0.50 0.00 0.00 28.75 29.76 3bj2 h GLU 125 CO 0.03 0.08 0.01 0.28 -1.00 0.00 0.00 179.01 178.41 3bj2 h VAL 126 N 0.13 1.01 -1.01 3.13 2.07 -1.84 -2.75 116.25 116.99 3bj2 h VAL 126 Ca 0.10 -0.04 0.12 0.00 0.82 0.00 0.00 66.70 67.71 3bj2 h VAL 126 Cb 0.10 1.00 -0.09 0.00 -1.52 0.00 0.00 31.29 30.79 3bj2 h VAL 126 CO -0.14 0.01 0.63 -0.61 0.02 0.00 0.00 177.57 177.48 3bj2 h GLN 127 N 0.02 0.96 -0.78 1.57 4.15 -0.83 -1.58 115.11 118.63 3bj2 h GLN 127 Ca 0.01 -0.06 -0.00 0.00 0.77 0.00 0.00 58.65 59.37 3bj2 h GLN 127 Cb 0.01 -0.22 -0.04 0.00 0.21 0.00 0.00 27.48 27.44 3bj2 h GLN 127 CO -0.00 0.64 0.47 0.00 -1.93 0.00 0.00 178.83 178.00 3bj2 h ALA 128 N 1.54 0.99 -0.34 3.38 0.00 -0.56 0.13 119.26 124.40 3bj2 h ALA 128 Ca 0.50 -0.09 -0.17 0.00 0.00 0.00 0.00 54.91 55.15 3bj2 h ALA 128 Cb 0.50 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 17.97 3bj2 h ALA 128 CO -0.27 0.46 -0.47 0.00 0.00 0.00 0.00 179.25 178.97 3bj2 h ALA 129 N 1.25 0.52 -0.37 0.00 0.00 -1.14 -2.03 119.26 117.48 3bj2 h ALA 129 Ca 0.28 -0.49 -0.01 0.00 0.00 0.00 0.00 54.91 54.69 3bj2 h ALA 129 Cb -0.04 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 3bj2 h ALA 129 CO -0.05 0.68 0.19 0.35 0.00 0.00 0.00 179.25 180.42 3bj2 h PHE 130 N 0.72 0.53 -0.36 0.00 3.57 -0.80 -1.86 116.94 118.74 3bj2 h PHE 130 Ca 0.04 -0.02 -0.12 0.00 3.53 0.00 0.00 57.97 61.40 3bj2 h PHE 130 Cb 1.08 -0.17 -0.01 0.00 2.79 0.00 0.00 35.95 39.64 3bj2 h PHE 130 CO 0.07 0.43 -0.26 0.37 -2.23 0.00 0.00 178.31 176.69 3bj2 h GLN 131 N 0.47 0.73 -0.36 1.11 5.75 -0.72 -0.56 115.11 121.54 3bj2 h GLN 131 Ca 0.13 -0.31 0.00 0.00 -0.15 0.00 0.00 58.65 58.33 3bj2 h GLN 131 Cb 0.09 -0.03 -0.02 0.00 1.07 0.00 0.00 27.48 28.59 3bj2 h GLN 131 CO -0.02 0.91 0.23 -0.22 -2.65 0.00 0.00 178.83 177.09 3bj2 h LYS 132 N 0.64 0.47 -0.44 1.69 3.64 -1.20 0.76 116.57 122.13 3bj2 h LYS 132 Ca 0.08 -0.03 0.05 0.00 -1.27 0.00 0.00 60.65 59.49 3bj2 h LYS 132 Cb 0.76 -0.10 -0.05 0.00 -0.41 0.00 0.00 32.23 32.43 3bj2 h LYS 132 CO 0.06 0.32 0.16 0.35 -2.27 0.00 0.00 179.45 178.07 3bj2 h PHE 133 N 0.48 0.28 -0.18 1.91 3.57 -0.84 -1.95 116.94 120.21 3bj2 h PHE 133 Ca 0.13 0.02 -0.07 0.00 3.53 0.00 0.00 57.97 61.58 3bj2 h PHE 133 Cb -0.05 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 38.62 3bj2 h PHE 133 CO -0.05 0.11 -0.20 -0.07 -2.23 0.00 0.00 178.31 175.87 3bj2 h LEU 134 N 0.33 0.30 -0.50 0.59 3.38 -0.74 -1.47 115.31 117.21 3bj2 h LEU 134 Ca 0.20 -0.08 -0.14 0.00 0.09 0.00 0.00 57.88 57.95 3bj2 h LEU 134 Cb 0.19 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 3bj2 h LEU 134 CO -0.20 0.51 -0.30 0.28 0.09 0.00 0.00 178.44 178.83 3bj2 h SER 135 N 0.28 0.96 -0.19 -0.43 0.02 -0.39 0.83 113.55 114.63 3bj2 h SER 135 Ca 0.05 -0.39 -0.02 0.00 -0.84 0.00 0.00 61.79 60.58 3bj2 h SER 135 Cb 0.51 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.78 3bj2 h SER 135 CO 0.03 1.17 0.03 0.58 -1.14 0.00 0.00 176.83 177.51 3bj2 h VAL 136 N 0.77 1.22 0.09 2.27 2.07 -1.09 -1.98 116.25 119.61 3bj2 h VAL 136 Ca 0.08 -0.73 0.02 0.00 0.82 0.00 0.00 66.70 66.90 3bj2 h VAL 136 Cb 0.87 1.34 -0.04 0.00 -1.52 0.00 0.00 31.29 31.93 3bj2 h VAL 136 CO 0.08 0.22 -0.37 0.58 0.02 0.00 0.00 177.57 178.10 3bj2 h VAL 137 N 0.11 0.24 -0.97 2.57 2.07 -1.14 -1.18 116.25 117.95 3bj2 h VAL 137 Ca 0.06 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.58 3bj2 h VAL 137 Cb 0.31 0.24 -0.05 0.00 -1.52 0.00 0.00 31.29 30.27 3bj2 h VAL 137 CO 0.00 0.00 0.61 0.58 0.02 0.00 0.00 177.57 178.78 3bj2 h VAL 138 N -0.58 1.26 -0.21 2.57 2.07 -0.87 -1.31 116.25 119.18 3bj2 h VAL 138 Ca 0.03 -0.52 -0.05 0.00 0.82 0.00 0.00 66.70 66.98 3bj2 h VAL 138 Cb 0.62 -0.14 -0.01 0.00 -1.52 0.00 0.00 31.29 30.24 3bj2 h VAL 138 CO -0.23 0.26 -0.08 -1.28 0.02 0.00 0.00 177.57 176.27 3bj2 h SER 139 N 1.33 0.31 1.89 0.57 0.87 -1.21 -2.02 113.55 115.28 3bj2 h SER 139 Ca 0.35 -0.06 -0.02 0.00 -1.23 0.00 0.00 61.79 60.83 3bj2 h SER 139 Cb -0.10 -0.08 -0.00 0.00 -0.44 0.00 0.00 62.40 61.78 3bj2 h SER 139 CO -0.07 0.43 -0.11 0.00 -0.53 0.00 0.00 176.83 176.55 3bj2 h ALA 140 N 1.61 0.93 0.00 6.23 0.00 -0.30 -3.32 119.26 124.42 3bj2 h ALA 140 Ca 0.07 -0.09 -0.23 0.00 0.00 0.00 0.00 54.91 54.65 3bj2 h ALA 140 Cb 0.34 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.07 3bj2 h ALA 140 CO 0.02 0.13 -1.52 -0.07 0.00 0.00 0.00 179.25 177.81 3bj2 h LEU 141 N 0.00 0.00-10.30 0.00 3.38 -0.88 -3.41 115.31 104.10 3bj2 h LEU 141 Ca -0.00 0.00 -0.46 0.00 0.09 0.00 0.00 57.88 57.51 3bj2 h LEU 141 Cb 1.08 0.00 0.17 0.00 0.09 0.00 0.00 40.66 42.00 3bj2 h LEU 141 CO 0.01 0.80 0.16 -0.83 0.09 0.00 0.00 178.44 178.67 3bj2 s GLY 142 N -4.93 1.58 0.29 0.83 0.00 -0.79 -4.16 107.32 100.12 3bj2 s GLY 142 Ca -0.03 -0.20 -0.30 0.00 0.00 0.00 0.00 44.72 44.18 3bj2 s GLY 142 CO 0.82 0.41 1.63 1.17 0.00 0.00 0.00 173.10 177.12 3bj2 n LYS 143 N -4.31 2.76 -3.33 2.90 4.81 -1.26 -4.85 118.16 114.87 3bj2 n LYS 143 Ca 0.05 0.98 -0.38 0.00 -0.87 0.00 0.00 58.31 58.09 3bj2 n LYS 143 Cb 0.56 -2.78 -0.07 0.00 0.02 0.00 0.00 35.03 32.76 3bj2 n LYS 143 CO 0.00 0.00 0.00 -0.65 1.17 0.00 0.00 177.40 177.92 3bj2 s GLN 144 N -0.29 4.22 -0.00 1.64 -1.52 -1.26 -4.95 119.66 117.50 3bj2 s GLN 144 Ca 0.65 0.31 0.20 0.00 -1.95 0.00 0.00 55.36 54.57 3bj2 s GLN 144 Cb -0.49 -3.52 -0.23 0.00 -0.22 0.00 0.00 33.01 28.56 3bj2 s GLN 144 CO 0.46 -0.02 0.78 0.66 -0.25 0.00 0.00 175.29 176.92 3bj2 n TYR 145 N 4.38 0.00 -0.37 0.91 4.01 -1.26 -5.16 117.16 119.67 3bj2 n TYR 145 Ca -0.07 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.67 3bj2 n TYR 145 Cb 0.51 -0.06 0.00 0.00 -0.31 0.00 0.00 39.34 39.48 3bj2 n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12