#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 1.98 -0.09 1.55 -7.23 -1.26 -5.06 120.40 110.29 3bj2 s VAL 2 Ca 0.00 -0.94 -0.17 0.00 -1.81 0.00 0.00 61.98 59.05 3bj2 s VAL 2 Cb 0.00 -1.74 -0.05 0.00 0.56 0.00 0.00 36.38 35.15 3bj2 s VAL 2 CO 0.00 0.54 0.46 0.26 -0.31 0.00 0.00 175.10 176.04 3bj2 s TRP 3 N 0.68 3.57 0.71 2.82 0.52 -1.26 -5.09 118.94 120.89 3bj2 s TRP 3 Ca -0.11 0.91 -0.11 0.00 0.02 0.00 0.00 56.10 56.82 3bj2 s TRP 3 Cb -0.16 -2.48 0.02 0.00 -1.15 0.00 0.00 33.47 29.69 3bj2 s TRP 3 CO 0.02 0.29 1.07 0.95 0.02 0.00 0.00 176.95 179.29 3bj2 s THR 4 N 0.17 3.90 0.19 2.01 -4.23 -1.26 -4.91 115.64 111.52 3bj2 s THR 4 Ca 0.25 0.62 -0.13 0.00 -1.18 0.00 0.00 61.69 61.25 3bj2 s THR 4 Cb -0.16 -3.35 0.11 0.00 1.34 0.00 0.00 72.50 70.44 3bj2 s THR 4 CO 0.11 -0.81 1.72 0.44 -0.54 0.00 0.00 174.62 175.55 3bj2 h ASP 5 N -0.78 0.05 -0.83 3.99 3.45 -1.99 -1.36 116.42 118.96 3bj2 h ASP 5 Ca -0.44 0.08 0.01 0.00 0.43 0.00 0.00 57.03 57.11 3bj2 h ASP 5 Cb 1.22 0.10 -0.04 0.00 -0.56 0.00 0.00 39.33 40.05 3bj2 h ASP 5 CO 0.57 0.05 0.55 0.15 -1.57 0.00 0.00 179.24 178.99 3bj2 h PHE 6 N 0.27 1.05 0.20 4.55 3.04 -1.99 -1.19 116.94 122.87 3bj2 h PHE 6 Ca 0.25 0.02 -0.01 0.00 3.98 0.00 0.00 57.97 62.21 3bj2 h PHE 6 Cb 0.32 -0.35 0.00 0.00 2.56 0.00 0.00 35.95 38.48 3bj2 h PHE 6 CO -0.21 0.67 -0.10 0.93 -2.02 0.00 0.00 178.31 177.58 3bj2 h GLU 7 N 1.13 -0.26 -0.57 1.11 5.08 -1.78 -1.69 114.58 117.60 3bj2 h GLU 7 Ca 0.30 0.02 0.11 0.00 -1.00 0.00 0.00 59.36 58.79 3bj2 h GLU 7 Cb -0.12 0.06 -0.08 0.00 0.50 0.00 0.00 28.75 29.10 3bj2 h GLU 7 CO -0.06 -0.07 0.10 -0.09 -1.00 0.00 0.00 179.01 177.88 3bj2 h ARG 8 N -0.41 0.22 -0.09 2.33 2.43 -1.15 -2.27 114.38 115.44 3bj2 h ARG 8 Ca -0.03 -0.01 -0.14 0.00 -0.81 0.00 0.00 59.98 58.99 3bj2 h ARG 8 Cb 0.31 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.80 3bj2 h ARG 8 CO 0.05 0.14 -0.57 0.00 -1.51 0.00 0.00 179.97 178.08 3bj2 h ALA 9 N 1.47 0.87 -0.44 2.80 0.00 -1.16 -2.99 119.26 119.81 3bj2 h ALA 9 Ca 0.30 -0.52 -0.08 0.00 0.00 0.00 0.00 54.91 54.61 3bj2 h ALA 9 Cb 0.45 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 3bj2 h ALA 9 CO -0.41 0.70 -0.04 1.15 0.00 0.00 0.00 179.25 180.66 3bj2 h THR 10 N 0.21 1.27 -0.12 0.00 2.02 -1.03 -0.69 112.91 114.56 3bj2 h THR 10 Ca -0.00 -1.11 -0.02 0.00 0.77 0.00 0.00 66.41 66.05 3bj2 h THR 10 Cb 1.06 1.09 -0.00 0.00 -1.74 0.00 0.00 68.15 68.56 3bj2 h THR 10 CO 0.09 0.38 -0.00 0.40 0.37 0.00 0.00 175.52 176.76 3bj2 h ILE 11 N 0.64 1.25 -0.53 3.11 1.08 -1.43 0.67 117.51 122.31 3bj2 h ILE 11 Ca 0.12 -0.82 -0.04 0.00 -0.39 0.00 0.00 64.86 63.73 3bj2 h ILE 11 Cb 0.55 1.56 -0.02 0.00 -3.07 0.00 0.00 36.82 35.83 3bj2 h ILE 11 CO 0.03 0.24 0.17 0.00 -0.69 0.00 0.00 178.15 177.90 3bj2 h ALA 12 N 0.75 0.70 -0.66 1.87 0.00 -1.54 -2.53 119.26 117.84 3bj2 h ALA 12 Ca 0.03 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.75 3bj2 h ALA 12 Cb 0.36 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.92 3bj2 h ALA 12 CO 0.01 0.35 0.36 0.22 0.00 0.00 0.00 179.25 180.19 3bj2 h ASP 13 N 0.73 0.83 0.14 0.00 3.58 -0.94 -1.30 116.42 119.46 3bj2 h ASP 13 Ca 0.17 -0.09 0.00 0.00 0.42 0.00 0.00 57.03 57.53 3bj2 h ASP 13 Cb 0.27 -0.21 -0.01 0.00 1.72 0.00 0.00 39.33 41.10 3bj2 h ASP 13 CO -0.01 0.68 -0.13 0.40 -2.88 0.00 0.00 179.24 177.30 3bj2 h ILE 14 N 0.90 0.70 -0.22 2.25 2.04 -0.68 -3.04 117.51 119.47 3bj2 h ILE 14 Ca 0.23 0.00 -0.05 0.00 1.00 0.00 0.00 64.86 66.05 3bj2 h ILE 14 Cb 0.04 0.70 -0.01 0.00 -0.74 0.00 0.00 36.82 36.81 3bj2 h ILE 14 CO -0.04 0.00 -0.07 -0.26 0.00 0.00 0.00 178.15 177.79 3bj2 h PHE 15 N -0.30 0.35 0.00 1.37 0.04 -1.32 -1.26 116.94 115.82 3bj2 h PHE 15 Ca 0.00 -0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.74 3bj2 h PHE 15 Cb 0.28 -0.10 0.00 0.00 2.20 0.00 0.00 35.95 38.33 3bj2 h PHE 15 CO -0.12 0.41 0.00 0.66 -0.60 0.00 0.00 178.31 178.66 3bj2 h SER 16 N 0.33 0.00 0.00 2.17 4.64 -1.12 -2.32 113.55 117.25 3bj2 h SER 16 Ca 0.07 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.39 3bj2 h SER 16 Cb 0.33 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.42 3bj2 h SER 16 CO 0.02 0.00 -0.93 0.29 -0.87 0.00 0.00 176.83 175.34 3bj2 n LYS 17 N -2.56 0.68 -3.36 4.77 5.02 -0.48 -4.98 118.16 117.24 3bj2 n LYS 17 Ca -0.02 -0.00 -0.38 0.00 -2.02 0.00 0.00 58.31 55.89 3bj2 n LYS 17 Cb 0.07 -1.40 -0.06 0.00 -0.02 0.00 0.00 35.03 33.61 3bj2 n LYS 17 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3bj2 s LEU 18 N -2.94 4.32 -0.39 -0.35 1.43 -0.88 -5.04 118.68 114.83 3bj2 s LEU 18 Ca 0.07 0.83 -0.29 0.00 -1.03 0.00 0.00 54.13 53.71 3bj2 s LEU 18 Cb 0.14 -2.65 0.00 0.00 0.03 0.00 0.00 46.19 43.72 3bj2 s LEU 18 CO 0.79 0.08 1.47 -0.62 0.23 0.00 0.00 176.35 178.29 3bj2 s ASP 19 N 0.25 6.29 0.33 2.29 -1.08 -1.26 -4.91 116.67 118.57 3bj2 s ASP 19 Ca 0.25 0.92 0.02 0.00 -0.52 0.00 0.00 52.55 53.21 3bj2 s ASP 19 Cb -0.15 -2.54 0.56 0.00 -1.46 0.00 0.00 42.92 39.33 3bj2 s ASP 19 CO 0.11 -1.46 1.92 1.88 0.52 0.00 0.00 175.17 178.14 3bj2 h TYR 20 N 10.96 0.75 0.19 -5.34 0.99 -1.96 0.31 116.97 122.87 3bj2 h TYR 20 Ca -0.28 -0.03 -0.01 0.00 2.00 0.00 0.00 58.73 60.41 3bj2 h TYR 20 Cb 1.11 -0.24 0.00 0.00 1.00 0.00 0.00 36.73 38.61 3bj2 h TYR 20 CO 0.96 0.57 -0.09 1.49 -0.00 0.00 0.00 178.16 181.10 3bj2 h GLU 21 N 0.75 -0.24 -0.02 4.88 4.81 -1.91 -0.06 114.58 122.80 3bj2 h GLU 21 Ca 0.18 0.02 0.03 0.00 -0.13 0.00 0.00 59.36 59.46 3bj2 h GLU 21 Cb 0.12 0.05 -0.06 0.00 0.63 0.00 0.00 28.75 29.50 3bj2 h GLU 21 CO -0.02 0.17 -0.39 0.00 -0.73 0.00 0.00 179.01 178.04 3bj2 h ALA 22 N -0.23 -0.59 -0.54 2.92 0.00 -1.93 -0.37 119.26 118.52 3bj2 h ALA 22 Ca -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.83 3bj2 h ALA 22 Cb 0.52 0.69 -0.02 0.00 0.00 0.00 0.00 17.79 18.97 3bj2 h ALA 22 CO 0.04 -0.91 0.26 0.28 0.00 0.00 0.00 179.25 178.92 3bj2 h VAL 23 N -0.53 1.20 -0.25 0.00 2.07 -1.03 -1.96 116.25 115.75 3bj2 h VAL 23 Ca 0.06 -0.57 -0.06 0.00 0.82 0.00 0.00 66.70 66.94 3bj2 h VAL 23 Cb 0.62 0.58 -0.01 0.00 -1.52 0.00 0.00 31.29 30.97 3bj2 h VAL 23 CO -0.31 0.23 -0.10 1.23 0.02 0.00 0.00 177.57 178.64 3bj2 h GLY 24 N 0.73 0.54 0.97 2.17 0.00 -0.91 -0.35 103.07 106.22 3bj2 h GLY 24 Ca 0.19 -0.47 -0.03 0.00 0.00 0.00 0.00 47.33 47.01 3bj2 h GLY 24 CO -0.02 0.43 0.20 -1.33 0.00 0.00 0.00 176.54 175.82 3bj2 h GLY 25 N 0.23 0.79 0.99 4.60 0.00 -1.05 -1.81 103.07 106.82 3bj2 h GLY 25 Ca 0.06 -0.43 0.01 0.00 0.00 0.00 0.00 47.33 46.97 3bj2 h GLY 25 CO 0.03 0.40 0.61 0.00 0.00 0.00 0.00 176.54 177.59 3bj2 h ALA 26 N 1.05 1.18 -0.12 3.60 0.00 -1.26 -1.87 119.26 121.83 3bj2 h ALA 26 Ca 0.17 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 3bj2 h ALA 26 Cb 0.19 -0.37 -0.00 0.00 0.00 0.00 0.00 17.79 17.61 3bj2 h ALA 26 CO -0.01 0.56 0.00 1.15 0.00 0.00 0.00 179.25 180.94 3bj2 h THR 27 N 1.24 1.25 -0.29 0.00 2.02 -0.88 0.07 112.91 116.33 3bj2 h THR 27 Ca 0.34 -0.81 -0.13 0.00 0.77 0.00 0.00 66.41 66.59 3bj2 h THR 27 Cb -0.12 1.55 -0.00 0.00 -1.74 0.00 0.00 68.15 67.83 3bj2 h THR 27 CO -0.08 0.23 -0.33 0.25 0.37 0.00 0.00 175.52 175.96 3bj2 h LEU 28 N -0.05 0.79 -0.68 2.58 5.85 -1.19 -2.06 115.31 120.55 3bj2 h LEU 28 Ca 0.04 -0.49 0.04 0.00 0.84 0.00 0.00 57.88 58.31 3bj2 h LEU 28 Cb 0.36 -0.22 -0.05 0.00 0.37 0.00 0.00 40.66 41.12 3bj2 h LEU 28 CO 0.01 1.11 0.41 0.00 -0.34 0.00 0.00 178.44 179.63 3bj2 h ALA 29 N 0.70 0.90 -0.03 1.25 0.00 -1.36 -1.67 119.26 119.04 3bj2 h ALA 29 Ca 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.95 3bj2 h ALA 29 Cb 0.91 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.51 3bj2 h ALA 29 CO 0.08 0.14 -0.03 -0.09 0.00 0.00 0.00 179.25 179.35 3bj2 h ARG 30 N 0.78 -0.04 -0.15 0.00 9.65 -0.68 -1.80 114.38 122.13 3bj2 h ARG 30 Ca 0.29 0.00 0.05 0.00 -1.10 0.00 0.00 59.98 59.22 3bj2 h ARG 30 Cb 0.09 0.01 -0.06 0.00 -1.39 0.00 0.00 29.97 28.63 3bj2 h ARG 30 CO -0.14 -0.02 -0.20 0.00 2.80 0.00 0.00 179.97 182.41 3bj2 h LEU 32 N -0.24 0.16 0.01 0.00 3.38 -1.19 0.15 115.31 117.58 3bj2 h LEU 32 Ca 0.11 -0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.97 3bj2 h LEU 32 Cb 0.40 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 3bj2 h LEU 32 CO -0.29 0.11 -0.55 0.40 0.09 0.00 0.00 178.44 178.20 3bj2 h ILE 33 N 0.18 1.44 -0.41 1.22 2.04 -1.07 -3.23 117.51 117.69 3bj2 h ILE 33 Ca 0.08 -2.30 -0.15 0.00 1.00 0.00 0.00 64.86 63.49 3bj2 h ILE 33 Cb 0.12 2.95 -0.01 0.00 -0.74 0.00 0.00 36.82 39.14 3bj2 h ILE 33 CO -0.01 0.52 -0.33 0.58 0.00 0.00 0.00 178.15 178.90 3bj2 h VAL 34 N -0.93 1.27 -2.48 1.67 2.07 -0.73 -3.36 116.25 113.76 3bj2 h VAL 34 Ca -0.14 -1.50 -0.60 0.00 0.82 0.00 0.00 66.70 65.27 3bj2 h VAL 34 Cb 1.18 1.31 -0.42 0.00 -1.52 0.00 0.00 31.29 31.84 3bj2 h VAL 34 CO -0.06 0.51 -0.64 -1.22 0.02 0.00 0.00 177.57 176.18 3bj2 n TYR 35 N -4.07 3.06 0.29 1.57 4.01 0.52 -4.99 117.16 117.54 3bj2 n TYR 35 Ca -0.01 -4.13 0.18 0.00 -0.16 0.00 0.00 57.90 53.77 3bj2 n TYR 35 Cb 0.51 -0.53 0.97 0.00 -0.31 0.00 0.00 39.34 39.98 3bj2 n TYR 35 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 3bj2 h PRO 36 N 4.61 0.00 0.00 -0.72 0.11 -1.72 -1.48 132.00 132.81 3bj2 h PRO 36 Ca 0.18 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.27 3bj2 h PRO 36 Cb 0.72 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.82 3bj2 h PRO 36 CO 0.75 0.00 -0.10 0.11 -0.21 0.00 0.00 178.00 178.56 3bj2 h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.91 -2.51 115.95 112.27 3bj2 h TRP 37 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.00 3bj2 h TRP 37 Cb 0.19 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.43 3bj2 h TRP 37 CO 0.00 0.10 0.00 1.79 0.09 0.00 0.00 178.44 180.42 3bj2 h THR 38 N 0.00 0.00 -0.28 0.12 1.35 -1.59 -2.77 112.91 109.74 3bj2 h THR 38 Ca -0.00 -0.14 0.02 0.00 -0.55 0.00 0.00 66.41 65.74 3bj2 h THR 38 Cb 0.37 1.03 -0.01 0.00 -1.73 0.00 0.00 68.15 67.81 3bj2 h THR 38 CO 0.01 0.00 0.19 1.56 -0.25 0.00 0.00 175.52 177.03 3bj2 h GLN 39 N 0.00 0.29 -0.19 4.72 4.20 -1.66 -3.04 115.11 119.43 3bj2 h GLN 39 Ca 0.00 -0.02 -0.02 0.00 0.06 0.00 0.00 58.65 58.67 3bj2 h GLN 39 Cb 0.15 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 27.85 3bj2 h GLN 39 CO 0.00 0.19 0.02 0.07 -0.67 0.00 0.00 178.83 178.44 3bj2 h ARG 40 N 0.29 0.27 0.00 1.46 -0.00 -1.71 -0.96 114.38 113.73 3bj2 h ARG 40 Ca 0.11 -0.04 -0.01 0.00 -0.00 0.00 0.00 59.98 60.05 3bj2 h ARG 40 Cb 0.09 -0.05 -0.00 0.00 -0.00 0.00 0.00 29.97 30.01 3bj2 h ARG 40 CO -0.02 0.28 -0.03 1.88 -0.00 0.00 0.00 179.97 182.07 3bj2 h TYR 41 N 0.27 0.00 -0.88 4.08 0.05 -1.76 -3.25 116.97 115.48 3bj2 h TYR 41 Ca 0.07 0.00 -0.61 0.00 0.05 0.00 0.00 58.73 58.24 3bj2 h TYR 41 Cb 0.15 0.00 -0.35 0.00 1.01 0.00 0.00 36.73 37.55 3bj2 h TYR 41 CO 0.00 0.03 0.13 1.19 -1.05 0.00 0.00 178.16 178.46 3bj2 n PHE 42 N -3.45 2.97 0.97 4.88 3.72 -0.37 -4.81 117.46 121.38 3bj2 n PHE 42 Ca -0.02 -2.64 0.01 0.00 -0.05 0.00 0.00 57.45 54.75 3bj2 n PHE 42 Cb 0.14 -0.95 0.07 0.00 -0.94 0.00 0.00 39.48 37.80 3bj2 n PHE 42 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3bj2 n GLY 43 N -0.84 -0.49 0.41 1.37 0.00 -1.23 -2.34 105.19 102.08 3bj2 n GLY 43 Ca 0.54 -0.01 0.07 0.00 0.00 0.00 0.00 46.02 46.62 3bj2 n GLY 43 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3bj2 n ASN 44 N -0.58 1.85 -1.83 1.61 5.03 -1.26 -4.80 115.26 115.28 3bj2 n ASN 44 Ca 0.02 -3.32 -0.18 0.00 0.87 0.00 0.00 54.58 51.97 3bj2 n ASN 44 Cb 0.01 -0.45 0.05 0.00 -1.02 0.00 0.00 39.78 38.37 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 -1.10 2.24 -4.42 3.10 3.01 -0.99 -5.10 117.46 114.20 3bj2 n PHE 45 Ca 0.16 -2.09 0.00 0.00 1.01 0.00 0.00 57.45 56.53 3bj2 n PHE 45 Cb 0.70 -0.32 0.00 0.00 -0.01 0.00 0.00 39.48 39.85 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 -0.76 0.02 3.74 1.37 0.00 -1.26 -4.70 105.19 103.60 3bj2 n GLY 46 Ca 0.38 -0.96 -0.41 0.00 0.00 0.00 0.00 46.02 45.04 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 7.42 0.00 1.61 2.47 -1.26 -4.97 114.94 116.21 3bj2 s ASN 47 Ca 0.00 1.99 0.00 0.00 0.42 0.00 0.00 52.86 55.27 3bj2 s ASN 47 Cb 0.00 -2.60 0.00 0.00 -1.45 0.00 0.00 41.25 37.20 3bj2 s ASN 47 CO 0.00 -0.08 0.71 0.18 -3.72 0.00 0.00 177.10 174.19 3bj2 n LEU 48 N 2.18 0.00 -2.72 3.21 4.77 -1.26 -4.50 117.00 118.68 3bj2 n LEU 48 Ca 0.01 -0.64 -0.35 0.00 -0.03 0.00 0.00 56.01 55.01 3bj2 n LEU 48 Cb 0.47 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.57 3bj2 n LEU 48 CO 0.52 0.26 1.55 -1.22 -1.33 0.00 0.00 177.39 177.17 3bj2 n TYR 49 N 0.00 2.47 0.00 -1.77 0.53 -1.26 -4.87 117.16 112.27 3bj2 n TYR 49 Ca 0.00 -2.21 0.00 0.00 -1.02 0.00 0.00 57.90 54.67 3bj2 n TYR 49 Cb 0.60 -1.26 0.00 0.00 -1.03 0.00 0.00 39.34 37.65 3bj2 n TYR 49 CO 0.00 0.00 0.00 -1.71 -1.02 0.00 0.00 176.86 174.13 3bj2 n ASN 50 N -0.04 0.00 -0.38 7.72 2.85 -1.26 -5.03 115.26 119.12 3bj2 n ASN 50 Ca 0.52 0.00 -0.02 0.00 -0.11 0.00 0.00 54.58 54.97 3bj2 n ASN 50 Cb 0.37 0.00 0.11 0.00 1.24 0.00 0.00 39.78 41.50 3bj2 n ASN 50 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 3bj2 h ALA 51 N 0.00 1.27 -0.38 5.20 0.00 -1.99 0.01 119.26 123.36 3bj2 h ALA 51 Ca 0.00 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 54.72 3bj2 h ALA 51 Cb 0.00 -0.40 -0.01 0.00 0.00 0.00 0.00 17.79 17.37 3bj2 h ALA 51 CO 0.00 0.67 -0.21 0.00 0.00 0.00 0.00 179.25 179.71 3bj2 h ALA 52 N 1.36 0.91 -0.21 0.00 0.00 -1.98 0.48 119.26 119.82 3bj2 h ALA 52 Ca 0.36 -0.36 -0.15 0.00 0.00 0.00 0.00 54.91 54.76 3bj2 h ALA 52 Cb -0.14 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.49 3bj2 h ALA 52 CO -0.08 0.62 -0.49 0.00 0.00 0.00 0.00 179.25 179.30 3bj2 h ALA 53 N 1.11 0.76 -0.00 0.00 0.00 -1.78 -1.69 119.26 117.65 3bj2 h ALA 53 Ca 0.09 -0.48 -0.00 0.00 0.00 0.00 0.00 54.91 54.52 3bj2 h ALA 53 Cb 0.71 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.41 3bj2 h ALA 53 CO 0.05 0.67 -0.00 0.82 0.00 0.00 0.00 179.25 180.80 3bj2 h ILE 54 N 0.45 1.40 -0.92 0.00 2.04 -0.79 -2.72 117.51 116.95 3bj2 h ILE 54 Ca 0.02 -1.17 0.16 0.00 1.00 0.00 0.00 64.86 64.87 3bj2 h ILE 54 Cb 1.02 2.20 -0.10 0.00 -0.74 0.00 0.00 36.82 39.20 3bj2 h ILE 54 CO 0.09 0.31 0.52 0.24 0.00 0.00 0.00 178.15 179.31 3bj2 h MET 55 N -0.50 0.69 -0.57 2.37 2.86 -0.85 -2.56 114.93 116.38 3bj2 h MET 55 Ca 0.00 -0.04 0.00 0.00 -2.06 0.00 0.00 59.70 57.60 3bj2 h MET 55 Cb 0.50 -0.16 0.00 0.00 0.06 0.00 0.00 31.60 32.00 3bj2 h MET 55 CO 0.00 0.46 0.00 0.41 1.06 0.00 0.00 176.91 178.84 3bj2 n GLY 56 N -1.33 3.02 3.61 8.32 0.00 -0.64 -4.94 105.19 113.23 3bj2 n GLY 56 Ca 0.20 -0.91 -0.43 0.00 0.00 0.00 0.00 46.02 44.88 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 -0.94 6.71 0.44 1.61 3.84 -0.97 -4.93 114.94 120.71 3bj2 s ASN 57 Ca 0.52 0.65 0.14 0.00 0.21 0.00 0.00 52.86 54.38 3bj2 s ASN 57 Cb 0.38 -2.48 0.97 0.00 -0.55 0.00 0.00 41.25 39.58 3bj2 s ASN 57 CO 0.18 -0.87 1.98 1.55 -2.79 0.00 0.00 177.10 177.14 3bj2 h PRO 58 N 8.44 0.00 -0.05 0.43 0.13 -1.90 -2.36 132.00 136.69 3bj2 h PRO 58 Ca -0.23 -0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.77 3bj2 h PRO 58 Cb 1.08 -0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.19 3bj2 h PRO 58 CO 0.99 0.20 -0.55 0.52 -0.23 0.00 0.00 178.00 178.93 3bj2 h MET 59 N 0.00 0.15 -0.13 0.86 2.86 -1.92 -1.08 114.93 115.68 3bj2 h MET 59 Ca -0.00 -0.09 -0.08 0.00 -2.06 0.00 0.00 59.70 57.47 3bj2 h MET 59 Cb 0.35 0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.02 3bj2 h MET 59 CO 0.03 0.66 -0.22 0.82 1.06 0.00 0.00 176.91 179.26 3bj2 h ILE 60 N 0.12 1.37 -0.25 -1.22 1.08 -1.75 0.27 117.51 117.14 3bj2 h ILE 60 Ca -0.00 -1.48 0.03 0.00 -0.39 0.00 0.00 64.86 63.03 3bj2 h ILE 60 Cb 1.01 2.02 -0.03 0.00 -3.07 0.00 0.00 36.82 36.75 3bj2 h ILE 60 CO 0.08 0.43 0.06 0.00 -0.69 0.00 0.00 178.15 178.03 3bj2 h ALA 61 N 0.55 0.26 -0.38 1.87 0.00 -1.33 0.46 119.26 120.68 3bj2 h ALA 61 Ca 0.01 0.04 0.03 0.00 0.00 0.00 0.00 54.91 54.99 3bj2 h ALA 61 Cb 0.80 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.61 3bj2 h ALA 61 CO 0.05 -0.36 0.20 0.87 0.00 0.00 0.00 179.25 180.01 3bj2 h LYS 62 N 0.16 0.40 -0.03 0.00 1.57 -1.10 -2.11 116.57 115.45 3bj2 h LYS 62 Ca 0.11 -0.02 -0.11 0.00 -1.87 0.00 0.00 60.65 58.76 3bj2 h LYS 62 Cb 0.11 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.31 3bj2 h LYS 62 CO -0.14 0.26 -0.49 1.25 -0.57 0.00 0.00 179.45 179.76 3bj2 h HIS 63 N 0.41 0.08 -0.73 -1.35 2.76 -0.80 -2.26 115.15 113.26 3bj2 h HIS 63 Ca 0.16 -0.02 -0.01 0.00 -2.20 0.00 0.00 60.37 58.29 3bj2 h HIS 63 Cb 0.06 -0.02 -0.03 0.00 1.55 0.00 0.00 27.41 28.96 3bj2 h HIS 63 CO -0.09 0.54 0.39 0.78 -1.30 0.00 0.00 177.93 178.25 3bj2 h GLY 64 N 1.43 1.08 0.98 5.26 0.00 -0.40 -2.17 103.07 109.25 3bj2 h GLY 64 Ca -0.00 -0.48 -0.08 0.00 0.00 0.00 0.00 47.33 46.77 3bj2 h GLY 64 CO 0.07 0.46 -0.05 -0.84 0.00 0.00 0.00 176.54 176.18 3bj2 h THR 65 N 1.01 1.27 -0.54 4.70 2.02 -1.04 -2.58 112.91 117.75 3bj2 h THR 65 Ca 0.26 -1.12 0.10 0.00 0.77 0.00 0.00 66.41 66.42 3bj2 h THR 65 Cb 0.03 1.14 -0.08 0.00 -1.74 0.00 0.00 68.15 67.51 3bj2 h THR 65 CO -0.04 0.38 0.09 0.74 0.37 0.00 0.00 175.52 177.05 3bj2 h THR 66 N 0.60 0.66 -0.27 3.16 2.02 -1.12 -1.69 112.91 116.28 3bj2 h THR 66 Ca 0.11 -0.07 0.02 0.00 0.77 0.00 0.00 66.41 67.24 3bj2 h THR 66 Cb 0.56 0.43 -0.02 0.00 -1.74 0.00 0.00 68.15 67.37 3bj2 h THR 66 CO 0.03 0.04 0.12 0.40 0.37 0.00 0.00 175.52 176.48 3bj2 h ILE 67 N 0.22 0.98 -0.84 3.11 2.04 -1.21 0.61 117.51 122.41 3bj2 h ILE 67 Ca 0.28 -0.09 -0.01 0.00 1.00 0.00 0.00 64.86 66.03 3bj2 h ILE 67 Cb 0.40 0.69 -0.04 0.00 -0.74 0.00 0.00 36.82 37.13 3bj2 h ILE 67 CO -0.38 0.05 0.48 -0.07 0.00 0.00 0.00 178.15 178.23 3bj2 h LEU 68 N 0.26 1.03 -1.07 1.44 -0.00 -1.08 -0.33 115.31 115.57 3bj2 h LEU 68 Ca 0.11 -0.08 -0.09 0.00 -0.00 0.00 0.00 57.88 57.82 3bj2 h LEU 68 Cb 0.05 -0.26 -0.01 0.00 -0.00 0.00 0.00 40.66 40.43 3bj2 h LEU 68 CO -0.09 0.82 -0.34 0.45 -0.00 0.00 0.00 178.44 179.28 3bj2 h HIS 69 N 1.17 0.25 -0.64 1.13 3.86 -1.11 -0.14 115.15 119.68 3bj2 h HIS 69 Ca 0.30 -0.06 -0.06 0.00 -1.16 0.00 0.00 60.37 59.39 3bj2 h HIS 69 Cb -0.00 -0.06 -0.03 0.00 1.06 0.00 0.00 27.41 28.38 3bj2 h HIS 69 CO 0.01 0.54 0.16 0.78 0.86 0.00 0.00 177.93 180.28 3bj2 h GLY 70 N 1.11 1.08 0.98 2.45 0.00 0.06 -1.71 103.07 107.04 3bj2 h GLY 70 Ca 0.02 -0.65 -0.11 0.00 0.00 0.00 0.00 47.33 46.59 3bj2 h GLY 70 CO 0.05 0.61 -0.25 1.41 0.00 0.00 0.00 176.54 178.36 3bj2 h LEU 71 N 0.96 0.77 -1.03 3.11 3.38 -0.70 -2.94 115.31 118.85 3bj2 h LEU 71 Ca 0.20 -0.45 0.18 0.00 0.09 0.00 0.00 57.88 57.91 3bj2 h LEU 71 Cb 0.34 -0.21 -0.10 0.00 0.09 0.00 0.00 40.66 40.77 3bj2 h LEU 71 CO -0.00 1.05 0.62 -0.78 0.09 0.00 0.00 178.44 179.42 3bj2 h ASP 72 N 0.49 0.80 -0.70 -0.43 3.58 -0.89 -0.38 116.42 118.90 3bj2 h ASP 72 Ca 0.06 0.09 0.15 0.00 0.42 0.00 0.00 57.03 57.74 3bj2 h ASP 72 Cb 0.81 -0.06 -0.10 0.00 1.72 0.00 0.00 39.33 41.69 3bj2 h ASP 72 CO 0.06 0.31 0.16 -0.09 -2.88 0.00 0.00 179.24 176.81 3bj2 h ARG 73 N 0.79 0.26 -0.66 0.28 2.43 -1.13 -0.92 114.38 115.43 3bj2 h ARG 73 Ca 0.56 -0.02 -0.08 0.00 -0.81 0.00 0.00 59.98 59.64 3bj2 h ARG 73 Cb 0.84 -0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 30.30 3bj2 h ARG 73 CO -0.35 0.17 0.11 0.00 -1.51 0.00 0.00 179.97 178.39 3bj2 h ALA 74 N 1.58 0.88 -0.97 2.80 0.00 -1.10 -2.65 119.26 119.79 3bj2 h ALA 74 Ca 0.39 -0.27 0.08 0.00 0.00 0.00 0.00 54.91 55.11 3bj2 h ALA 74 Cb 0.64 -0.25 -0.07 0.00 0.00 0.00 0.00 17.79 18.11 3bj2 h ALA 74 CO -0.48 0.64 0.63 0.28 0.00 0.00 0.00 179.25 180.31 3bj2 h VAL 75 N 1.01 1.03 -0.00 0.00 2.07 -0.57 -2.07 116.25 117.72 3bj2 h VAL 75 Ca 0.20 -0.37 0.00 0.00 0.82 0.00 0.00 66.70 67.35 3bj2 h VAL 75 Cb 0.44 -0.14 0.00 0.00 -1.52 0.00 0.00 31.29 30.07 3bj2 h VAL 75 CO 0.01 0.20 -0.01 0.29 0.02 0.00 0.00 177.57 178.08 3bj2 n LYS 76 N -4.53 0.16 -2.62 1.57 4.76 -0.42 -4.00 118.16 113.07 3bj2 n LYS 76 Ca 0.16 -0.00 -0.17 0.00 -2.87 0.00 0.00 58.31 55.43 3bj2 n LYS 76 Cb 0.25 -1.50 0.01 0.00 -1.84 0.00 0.00 35.03 31.95 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 -1.42 2.77 0.18 4.39 3.02 -0.80 -4.97 115.26 118.43 3bj2 n ASN 77 Ca 0.10 -3.14 0.10 0.00 -0.03 0.00 0.00 54.58 51.61 3bj2 n ASN 77 Cb 0.30 -0.51 0.63 0.00 -0.61 0.00 0.00 39.78 39.60 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 2.84 0.04 -0.65 3.52 2.86 -1.63 -0.18 114.93 121.73 3bj2 h MET 78 Ca 0.07 -0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.71 3bj2 h MET 78 Cb 1.05 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.70 3bj2 h MET 78 CO 0.64 0.03 0.00 -0.25 1.06 0.00 0.00 176.91 178.39 3bj2 n ASP 79 N -4.50 3.70 -2.79 1.22 8.00 -1.26 -4.33 116.55 116.59 3bj2 n ASP 79 Ca 0.00 -2.10 -0.01 0.00 0.71 0.00 0.00 54.79 53.39 3bj2 n ASP 79 Cb 0.20 -0.47 0.07 0.00 -0.02 0.00 0.00 41.12 40.91 3bj2 n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 3bj2 n ASN 80 N 1.30 0.65 -0.10 -2.24 5.15 -0.09 -4.98 115.26 114.96 3bj2 n ASN 80 Ca 0.22 -2.08 -0.12 0.00 -0.60 0.00 0.00 54.58 52.00 3bj2 n ASN 80 Cb 0.62 -0.13 -0.04 0.00 -0.53 0.00 0.00 39.78 39.70 3bj2 n ASN 80 CO 0.00 0.00 0.00 0.40 1.40 0.00 0.00 177.26 179.06 3bj2 h ILE 81 N 5.12 1.30 0.13 -1.44 2.04 -1.72 -2.00 117.51 120.95 3bj2 h ILE 81 Ca -0.23 -1.30 0.02 0.00 1.00 0.00 0.00 64.86 64.35 3bj2 h ILE 81 Cb 1.28 1.50 -0.04 0.00 -0.74 0.00 0.00 36.82 38.82 3bj2 h ILE 81 CO 0.07 0.41 -0.37 0.50 0.00 0.00 0.00 178.15 178.76 3bj2 h LYS 82 N 0.39 -0.59 -0.61 2.37 3.64 -1.91 0.84 116.57 120.70 3bj2 h LYS 82 Ca 0.06 0.04 -0.05 0.00 -1.27 0.00 0.00 60.65 59.44 3bj2 h LYS 82 Cb 0.71 0.13 -0.03 0.00 -0.41 0.00 0.00 32.23 32.64 3bj2 h LYS 82 CO 0.05 -0.39 0.20 0.00 -2.27 0.00 0.00 179.45 177.04 3bj2 h ALA 83 N -0.05 1.19 -0.93 5.00 0.00 -1.97 -1.92 119.26 120.59 3bj2 h ALA 83 Ca 0.02 -0.19 0.06 0.00 0.00 0.00 0.00 54.91 54.80 3bj2 h ALA 83 Cb 0.63 -0.25 -0.06 0.00 0.00 0.00 0.00 17.79 18.12 3bj2 h ALA 83 CO -0.21 0.57 0.59 1.15 0.00 0.00 0.00 179.25 181.35 3bj2 h THR 84 N 0.90 1.08 -0.46 0.00 2.02 -0.83 -2.00 112.91 113.62 3bj2 h THR 84 Ca 0.20 -0.37 0.00 0.00 0.77 0.00 0.00 66.41 67.01 3bj2 h THR 84 Cb 0.25 -0.10 0.00 0.00 -1.74 0.00 0.00 68.15 66.55 3bj2 h THR 84 CO -0.01 0.20 0.00 -1.22 0.37 0.00 0.00 175.52 174.86 3bj2 n TYR 85 N -4.55 1.14 -0.03 3.16 4.02 0.24 -4.65 117.16 116.49 3bj2 n TYR 85 Ca 0.14 -0.44 -0.10 0.00 -0.01 0.00 0.00 57.90 57.49 3bj2 n TYR 85 Cb 0.16 -0.22 -0.03 0.00 -0.02 0.00 0.00 39.34 39.23 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 3.67 0.21 -0.19 -0.72 0.00 -0.81 -1.05 119.26 120.37 3bj2 h ALA 86 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.76 3bj2 h ALA 86 Cb 1.18 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.94 3bj2 h ALA 86 CO 0.20 -0.33 -0.46 0.93 0.00 0.00 0.00 179.25 179.58 3bj2 h GLU 87 N 0.19 0.65 -0.78 0.00 4.39 -1.82 -2.82 114.58 114.38 3bj2 h GLU 87 Ca 0.07 -0.44 0.11 0.00 0.34 0.00 0.00 59.36 59.44 3bj2 h GLU 87 Cb 0.01 0.07 -0.05 0.00 -0.10 0.00 0.00 28.75 28.67 3bj2 h GLU 87 CO -0.05 1.06 0.51 -0.07 -1.16 0.00 0.00 179.01 179.31 3bj2 h LEU 88 N 0.33 0.59 -0.25 1.33 3.38 -1.82 -1.05 115.31 117.82 3bj2 h LEU 88 Ca -0.00 0.02 -0.05 0.00 0.09 0.00 0.00 57.88 57.94 3bj2 h LEU 88 Cb 1.08 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.72 3bj2 h LEU 88 CO 0.10 0.34 -0.03 -1.28 0.09 0.00 0.00 178.44 177.67 3bj2 h SER 89 N 0.65 0.46 -0.22 -0.43 0.87 -1.13 -0.86 113.55 112.90 3bj2 h SER 89 Ca 0.37 -0.33 0.04 0.00 -1.23 0.00 0.00 61.79 60.64 3bj2 h SER 89 Cb 0.54 -0.12 -0.04 0.00 -0.44 0.00 0.00 62.40 62.34 3bj2 h SER 89 CO -0.14 0.68 -0.05 0.58 -0.53 0.00 0.00 176.83 177.38 3bj2 h VAL 90 N 0.23 0.79 -0.13 2.23 2.07 -1.23 0.39 116.25 120.61 3bj2 h VAL 90 Ca 0.07 -0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.63 3bj2 h VAL 90 Cb 0.46 0.78 -0.05 0.00 -1.52 0.00 0.00 31.29 30.97 3bj2 h VAL 90 CO 0.02 0.00 -0.16 0.25 0.02 0.00 0.00 177.57 177.70 3bj2 h LEU 91 N 0.01 -0.50 -0.46 2.57 5.85 -1.05 0.60 115.31 122.33 3bj2 h LEU 91 Ca 0.10 0.09 0.00 0.00 0.84 0.00 0.00 57.88 58.91 3bj2 h LEU 91 Cb 0.16 0.24 0.00 0.00 0.37 0.00 0.00 40.66 41.42 3bj2 h LEU 91 CO -0.22 -0.21 0.00 0.45 -0.34 0.00 0.00 178.44 178.12 3bj2 h HIS 92 N -0.20 0.00 0.00 1.25 3.86 -0.98 -0.04 115.15 119.04 3bj2 h HIS 92 Ca 0.09 0.00 -0.10 0.00 -1.16 0.00 0.00 60.37 59.20 3bj2 h HIS 92 Cb 0.34 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.80 3bj2 h HIS 92 CO -0.27 0.00 -1.34 0.45 0.86 0.00 0.00 177.93 177.63 3bj2 n SER 93 N -3.05 1.94 0.08 2.45 2.88 0.11 -1.14 113.62 116.90 3bj2 n SER 93 Ca 0.03 0.33 -0.17 0.00 -1.33 0.00 0.00 58.87 57.73 3bj2 n SER 93 Cb 0.45 -0.76 -0.09 0.00 -0.75 0.00 0.00 64.21 63.06 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 -0.99 0.44 0.09 -1.46 3.07 0.05 -2.61 114.58 113.17 3bj2 h GLU 94 Ca -0.16 -0.56 -0.34 0.00 -0.50 0.00 0.00 59.36 57.80 3bj2 h GLU 94 Cb 1.13 0.18 -0.02 0.00 -0.84 0.00 0.00 28.75 29.20 3bj2 h GLU 94 CO -0.09 1.22 -1.87 1.17 -1.40 0.00 0.00 179.01 178.03 3bj2 n LYS 95 N -3.71 0.72 -0.02 2.33 4.81 -1.07 -4.62 118.16 116.60 3bj2 n LYS 95 Ca -0.09 0.32 0.09 0.00 -0.87 0.00 0.00 58.31 57.76 3bj2 n LYS 95 Cb 0.93 -1.71 -0.17 0.00 0.02 0.00 0.00 35.03 34.10 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 -3.68 0.00 -3.70 3.14 4.77 -0.05 -5.01 117.00 112.47 3bj2 n LEU 96 Ca -0.33 0.00 -0.24 0.00 -0.03 0.00 0.00 56.01 55.42 3bj2 n LEU 96 Cb 0.97 0.05 0.05 0.00 -2.33 0.00 0.00 43.42 42.16 3bj2 n LEU 96 CO 0.37 0.05 0.08 1.41 -1.33 0.00 0.00 177.39 177.97 3bj2 n HIS 97 N -2.31 -2.26 -2.41 -1.77 8.25 -0.98 -4.90 115.22 108.83 3bj2 n HIS 97 Ca -0.07 0.91 -0.43 0.00 -0.26 0.00 0.00 57.72 57.87 3bj2 n HIS 97 Cb 0.63 -4.52 -0.02 0.00 1.12 0.00 0.00 29.99 27.19 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 -3.44 4.06 0.11 1.59 1.01 -0.29 -4.98 120.40 118.45 3bj2 s VAL 98 Ca 0.30 1.14 -0.36 0.00 0.00 0.00 0.00 61.98 63.07 3bj2 s VAL 98 Cb -0.15 -4.22 -0.16 0.00 0.00 0.00 0.00 36.38 31.86 3bj2 s VAL 98 CO 0.79 -0.64 1.42 -0.67 0.00 0.00 0.00 175.10 176.00 3bj2 n ASP 99 N 8.12 2.17 0.25 3.32 -0.08 -1.26 -4.85 116.55 124.20 3bj2 n ASP 99 Ca 0.15 1.11 0.14 0.00 -1.51 0.00 0.00 54.79 54.68 3bj2 n ASP 99 Cb 0.47 -1.28 0.82 0.00 2.34 0.00 0.00 41.12 43.48 3bj2 n ASP 99 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 3bj2 h PRO 100 N 5.03 0.00 -0.85 -0.67 0.13 -1.97 -1.58 132.00 132.10 3bj2 h PRO 100 Ca -0.47 0.00 0.13 0.00 -0.87 0.00 0.00 66.00 64.79 3bj2 h PRO 100 Cb 1.31 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.37 3bj2 h PRO 100 CO 0.82 0.00 0.55 -0.44 -0.23 0.00 0.00 178.00 178.70 3bj2 h ASP 101 N 0.00 0.63 -0.37 1.44 3.45 -2.01 -1.69 116.42 117.86 3bj2 h ASP 101 Ca 0.04 0.03 0.08 0.00 0.43 0.00 0.00 57.03 57.61 3bj2 h ASP 101 Cb 0.20 -0.10 -0.02 0.00 -0.56 0.00 0.00 39.33 38.85 3bj2 h ASP 101 CO -0.00 0.34 0.26 0.78 -1.57 0.00 0.00 179.24 179.04 3bj2 h ASN 102 N 0.68 0.15 -0.34 6.45 2.35 -1.64 -1.86 115.58 121.36 3bj2 h ASN 102 Ca 0.41 0.00 -0.07 0.00 -0.55 0.00 0.00 56.30 56.10 3bj2 h ASN 102 Cb 0.65 -0.03 -0.02 0.00 0.05 0.00 0.00 38.32 38.97 3bj2 h ASN 102 CO -0.18 0.09 -0.00 -0.26 -1.65 0.00 0.00 177.43 175.43 3bj2 h PHE 103 N 0.17 0.75 -0.21 1.19 0.04 -1.46 -2.15 116.94 115.26 3bj2 h PHE 103 Ca 0.17 -0.10 -0.20 0.00 2.80 0.00 0.00 57.97 60.64 3bj2 h PHE 103 Cb 0.46 -0.21 0.01 0.00 2.20 0.00 0.00 35.95 38.41 3bj2 h PHE 103 CO -0.00 0.71 -0.66 0.87 -0.60 0.00 0.00 178.31 178.63 3bj2 h LYS 104 N 0.67 0.82 -0.68 1.51 1.79 -1.40 -1.94 116.57 117.34 3bj2 h LYS 104 Ca 0.13 -0.60 0.07 0.00 -2.18 0.00 0.00 60.65 58.07 3bj2 h LYS 104 Cb 0.42 0.10 -0.06 0.00 -1.58 0.00 0.00 32.23 31.11 3bj2 h LYS 104 CO 0.02 1.22 0.37 -0.07 -1.08 0.00 0.00 179.45 179.90 3bj2 h LEU 105 N 0.57 0.52 -0.25 2.94 3.38 -1.31 -0.66 115.31 120.51 3bj2 h LEU 105 Ca -0.02 0.04 -0.11 0.00 0.09 0.00 0.00 57.88 57.88 3bj2 h LEU 105 Cb 1.28 -0.06 -0.00 0.00 0.09 0.00 0.00 40.66 41.97 3bj2 h LEU 105 CO 0.14 0.33 -0.27 0.25 0.09 0.00 0.00 178.44 178.98 3bj2 h LEU 106 N 0.66 0.66 -0.69 1.67 5.85 -1.30 -2.13 115.31 120.03 3bj2 h LEU 106 Ca 0.31 -0.48 0.07 0.00 0.84 0.00 0.00 57.88 58.62 3bj2 h LEU 106 Cb 0.24 -0.19 -0.06 0.00 0.37 0.00 0.00 40.66 41.02 3bj2 h LEU 106 CO -0.21 1.01 0.37 0.28 -0.34 0.00 0.00 178.44 179.56 3bj2 h SER 107 N 0.33 0.53 -0.71 1.25 0.02 -1.15 -0.12 113.55 113.70 3bj2 h SER 107 Ca 0.04 0.04 -0.06 0.00 -0.84 0.00 0.00 61.79 60.97 3bj2 h SER 107 Cb 0.83 -0.06 -0.03 0.00 0.14 0.00 0.00 62.40 63.28 3bj2 h SER 107 CO 0.07 0.33 0.22 0.44 -1.14 0.00 0.00 176.83 176.74 3bj2 h ASP 108 N 0.67 1.05 -0.64 3.07 3.32 -0.97 -0.24 116.42 122.67 3bj2 h ASP 108 Ca 0.32 -0.20 -0.08 0.00 0.02 0.00 0.00 57.03 57.09 3bj2 h ASP 108 Cb 0.26 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.51 3bj2 h ASP 108 CO -0.22 0.98 0.08 0.00 -1.72 0.00 0.00 179.24 178.37 3bj2 h LEU 110 N 0.99 -0.09 -0.55 0.00 5.85 -0.71 -1.55 115.31 119.25 3bj2 h LEU 110 Ca 0.19 0.01 0.11 0.00 0.84 0.00 0.00 57.88 59.03 3bj2 h LEU 110 Cb 0.46 0.03 -0.10 0.00 0.37 0.00 0.00 40.66 41.42 3bj2 h LEU 110 CO 0.02 -0.06 -0.07 0.74 -0.34 0.00 0.00 178.44 178.72 3bj2 h THR 111 N -0.09 0.50 -0.20 1.05 2.02 -0.90 0.97 112.91 116.25 3bj2 h THR 111 Ca -0.00 -0.02 -0.12 0.00 0.77 0.00 0.00 66.41 67.04 3bj2 h THR 111 Cb 0.08 0.44 -0.01 0.00 -1.74 0.00 0.00 68.15 66.92 3bj2 h THR 111 CO 0.00 0.01 -0.39 0.40 0.37 0.00 0.00 175.52 175.91 3bj2 h ILE 112 N 0.05 1.30 -0.30 3.11 2.04 -1.31 0.12 117.51 122.52 3bj2 h ILE 112 Ca 0.27 -1.53 -0.03 0.00 1.00 0.00 0.00 64.86 64.57 3bj2 h ILE 112 Cb 0.43 1.58 -0.01 0.00 -0.74 0.00 0.00 36.82 38.08 3bj2 h ILE 112 CO -0.52 0.47 0.05 0.58 0.00 0.00 0.00 178.15 178.74 3bj2 h VAL 113 N 0.37 1.23 -0.14 1.67 2.07 -0.67 -2.32 116.25 118.45 3bj2 h VAL 113 Ca 0.03 -0.79 0.01 0.00 0.82 0.00 0.00 66.70 66.78 3bj2 h VAL 113 Cb 0.86 1.17 -0.01 0.00 -1.52 0.00 0.00 31.29 31.78 3bj2 h VAL 113 CO 0.07 0.26 0.05 0.58 0.02 0.00 0.00 177.57 178.55 3bj2 h VAL 114 N 0.32 0.97 -0.57 2.57 2.07 -0.60 -2.09 116.25 118.92 3bj2 h VAL 114 Ca 0.09 -0.04 0.10 0.00 0.82 0.00 0.00 66.70 67.67 3bj2 h VAL 114 Cb 0.33 0.84 -0.08 0.00 -1.52 0.00 0.00 31.29 30.86 3bj2 h VAL 114 CO 0.00 0.02 0.14 0.00 0.02 0.00 0.00 177.57 177.76 3bj2 h ALA 115 N 1.09 0.69 -0.47 1.67 0.00 -0.78 0.62 119.26 122.07 3bj2 h ALA 115 Ca 0.06 0.11 -0.10 0.00 0.00 0.00 0.00 54.91 54.99 3bj2 h ALA 115 Cb 0.03 0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 3bj2 h ALA 115 CO -0.06 -0.28 -0.10 0.00 0.00 0.00 0.00 179.25 178.81 3bj2 h ALA 116 N 1.44 0.95 -0.02 0.00 0.00 -1.23 -1.36 119.26 119.03 3bj2 h ALA 116 Ca 0.30 -0.32 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 3bj2 h ALA 116 Cb 0.41 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.02 3bj2 h ALA 116 CO -0.36 0.62 -0.01 0.37 0.00 0.00 0.00 179.25 179.87 3bj2 h GLN 117 N 0.76 0.05 0.00 0.00 4.15 -0.92 -3.36 115.11 115.79 3bj2 h GLN 117 Ca 0.13 -0.02 -0.08 0.00 0.77 0.00 0.00 58.65 59.45 3bj2 h GLN 117 Cb 0.60 -0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.28 3bj2 h GLN 117 CO 0.04 0.45 -0.37 -0.07 -1.93 0.00 0.00 178.83 176.95 3bj2 h LEU 118 N -0.36 0.00 0.00 -2.39 3.38 -0.86 -3.49 115.31 111.59 3bj2 h LEU 118 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.98 3bj2 h LEU 118 Cb 0.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.18 3bj2 h LEU 118 CO 0.00 0.37 0.00 0.61 0.09 0.00 0.00 178.44 179.51 3bj2 n GLY 119 N 0.82 1.87 0.15 0.83 0.00 -0.52 -3.24 105.19 105.10 3bj2 n GLY 119 Ca 0.01 -0.59 0.12 0.00 0.00 0.00 0.00 46.02 45.56 3bj2 n GLY 119 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3bj2 n LYS 120 N 13.13 0.20 0.21 1.61 5.02 -1.26 -1.19 118.16 135.87 3bj2 n LYS 120 Ca 0.00 0.48 0.07 0.00 -2.02 0.00 0.00 58.31 56.84 3bj2 n LYS 120 Cb 0.00 -1.92 0.47 0.00 -0.02 0.00 0.00 35.03 33.56 3bj2 n LYS 120 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3bj2 h ALA 121 N 2.20 1.20 -0.27 7.82 0.00 -1.95 -3.34 119.26 124.92 3bj2 h ALA 121 Ca 0.00 -0.26 -0.70 0.00 0.00 0.00 0.00 54.91 53.95 3bj2 h ALA 121 Cb 0.29 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 17.98 3bj2 h ALA 121 CO 0.00 0.36 2.84 0.34 0.00 0.00 0.00 179.25 182.79 3bj2 n PHE 122 N -3.73 3.87 -2.12 0.00 7.35 -0.33 -4.85 117.46 117.64 3bj2 n PHE 122 Ca -0.01 -2.94 -0.28 0.00 -0.76 0.00 0.00 57.45 53.46 3bj2 n PHE 122 Cb 0.39 -2.57 0.14 0.00 0.35 0.00 0.00 39.48 37.79 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 3.46 3.78 0.38 -2.13 1.04 -1.25 -4.76 113.70 114.21 3bj2 s SER 123 Ca 0.49 0.19 0.05 0.00 0.48 0.00 0.00 55.95 57.16 3bj2 s SER 123 Cb 0.11 -0.44 0.74 0.00 0.10 0.00 0.00 66.02 66.53 3bj2 s SER 123 CO -0.04 -2.29 2.02 1.23 0.98 0.00 0.00 173.24 175.14 3bj2 h GLY 124 N -1.17 0.70 1.16 7.32 0.00 -1.94 -0.63 103.07 108.51 3bj2 h GLY 124 Ca -0.43 -0.28 -0.20 0.00 0.00 0.00 0.00 47.33 46.43 3bj2 h GLY 124 CO 0.44 0.27 -0.61 -2.09 0.00 0.00 0.00 176.54 174.55 3bj2 h GLU 125 N 0.67 0.86 -0.37 4.80 4.81 -1.97 -0.19 114.58 123.18 3bj2 h GLU 125 Ca 0.18 -0.59 -0.03 0.00 -0.13 0.00 0.00 59.36 58.79 3bj2 h GLU 125 Cb -0.03 0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.42 3bj2 h GLU 125 CO -0.03 1.21 0.10 0.28 -0.73 0.00 0.00 179.01 179.84 3bj2 h VAL 126 N 0.64 1.22 -0.23 0.32 2.07 -1.83 -2.78 116.25 115.66 3bj2 h VAL 126 Ca -0.00 -0.73 -0.04 0.00 0.82 0.00 0.00 66.70 66.74 3bj2 h VAL 126 Cb 1.23 0.99 -0.01 0.00 -1.52 0.00 0.00 31.29 31.97 3bj2 h VAL 126 CO 0.13 0.25 -0.04 -0.61 0.02 0.00 0.00 177.57 177.33 3bj2 h GLN 127 N 0.46 0.35 -0.45 1.57 4.15 -1.02 -1.10 115.11 119.07 3bj2 h GLN 127 Ca 0.12 -0.07 -0.02 0.00 0.77 0.00 0.00 58.65 59.45 3bj2 h GLN 127 Cb 0.28 -0.05 -0.02 0.00 0.21 0.00 0.00 27.48 27.90 3bj2 h GLN 127 CO -0.00 0.41 0.21 0.00 -1.93 0.00 0.00 178.83 177.51 3bj2 h ALA 128 N 1.63 0.58 -0.47 3.38 0.00 -0.81 0.54 119.26 124.10 3bj2 h ALA 128 Ca 0.07 -0.12 -0.12 0.00 0.00 0.00 0.00 54.91 54.74 3bj2 h ALA 128 Cb 0.30 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 3bj2 h ALA 128 CO 0.01 0.15 -0.18 0.00 0.00 0.00 0.00 179.25 179.23 3bj2 h ALA 129 N 1.05 0.66 -0.50 0.00 0.00 -1.23 -1.96 119.26 117.28 3bj2 h ALA 129 Ca 0.15 -0.37 -0.02 0.00 0.00 0.00 0.00 54.91 54.67 3bj2 h ALA 129 Cb 0.14 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 3bj2 h ALA 129 CO -0.02 0.61 0.25 0.35 0.00 0.00 0.00 179.25 180.45 3bj2 h PHE 130 N 0.80 0.72 -0.45 0.00 3.04 -0.98 -2.22 116.94 117.86 3bj2 h PHE 130 Ca 0.11 -0.03 -0.10 0.00 3.98 0.00 0.00 57.97 61.93 3bj2 h PHE 130 Cb 0.75 -0.22 -0.02 0.00 2.56 0.00 0.00 35.95 39.02 3bj2 h PHE 130 CO 0.05 0.56 -0.13 0.37 -2.02 0.00 0.00 178.31 177.14 3bj2 h GLN 131 N 0.67 0.83 -0.41 1.11 5.75 -0.86 -1.48 115.11 120.71 3bj2 h GLN 131 Ca 0.17 -0.29 0.01 0.00 -0.15 0.00 0.00 58.65 58.39 3bj2 h GLN 131 Cb 0.10 -0.06 -0.02 0.00 1.07 0.00 0.00 27.48 28.57 3bj2 h GLN 131 CO -0.02 0.91 0.27 -0.22 -2.65 0.00 0.00 178.83 177.12 3bj2 h LYS 132 N 0.74 0.53 -0.26 1.69 3.64 -1.17 -0.66 116.57 121.08 3bj2 h LYS 132 Ca 0.12 -0.03 0.03 0.00 -1.27 0.00 0.00 60.65 59.49 3bj2 h LYS 132 Cb 0.63 -0.12 -0.03 0.00 -0.41 0.00 0.00 32.23 32.31 3bj2 h LYS 132 CO 0.04 0.35 0.10 0.35 -2.27 0.00 0.00 179.45 178.02 3bj2 h PHE 133 N 0.55 0.17 -0.15 1.91 3.57 -1.16 -1.58 116.94 120.24 3bj2 h PHE 133 Ca 0.15 0.01 -0.06 0.00 3.53 0.00 0.00 57.97 61.60 3bj2 h PHE 133 Cb -0.06 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 38.63 3bj2 h PHE 133 CO -0.05 0.08 -0.19 -0.07 -2.23 0.00 0.00 178.31 175.85 3bj2 h LEU 134 N 0.22 0.25 -0.62 0.59 3.38 -1.15 -1.28 115.31 116.70 3bj2 h LEU 134 Ca 0.11 -0.06 -0.12 0.00 0.09 0.00 0.00 57.88 57.90 3bj2 h LEU 134 Cb 0.07 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 3bj2 h LEU 134 CO -0.11 0.46 -0.21 0.28 0.09 0.00 0.00 178.44 178.95 3bj2 h SER 135 N 0.24 0.89 0.04 -0.43 0.02 -0.76 0.99 113.55 114.53 3bj2 h SER 135 Ca 0.04 -0.32 -0.00 0.00 -0.84 0.00 0.00 61.79 60.67 3bj2 h SER 135 Cb 0.49 -0.24 0.00 0.00 0.14 0.00 0.00 62.40 62.78 3bj2 h SER 135 CO 0.03 1.07 -0.02 0.58 -1.14 0.00 0.00 176.83 177.35 3bj2 h VAL 136 N 0.76 1.13 0.05 2.27 2.07 -0.87 -1.19 116.25 120.47 3bj2 h VAL 136 Ca 0.10 -0.56 0.03 0.00 0.82 0.00 0.00 66.70 67.09 3bj2 h VAL 136 Cb 0.75 1.50 -0.05 0.00 -1.52 0.00 0.00 31.29 31.97 3bj2 h VAL 136 CO 0.06 0.14 -0.37 0.58 0.02 0.00 0.00 177.57 178.00 3bj2 h VAL 137 N -0.30 0.23 -0.94 2.57 2.07 -1.11 -1.67 116.25 117.10 3bj2 h VAL 137 Ca -0.01 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.57 3bj2 h VAL 137 Cb 0.28 0.23 -0.06 0.00 -1.52 0.00 0.00 31.29 30.22 3bj2 h VAL 137 CO 0.01 0.00 0.60 0.58 0.02 0.00 0.00 177.57 178.78 3bj2 h VAL 138 N -0.56 1.10 -0.75 2.57 2.07 -0.83 -0.22 116.25 119.64 3bj2 h VAL 138 Ca 0.04 -0.38 -0.01 0.00 0.82 0.00 0.00 66.70 67.17 3bj2 h VAL 138 Cb 0.62 -0.12 -0.04 0.00 -1.52 0.00 0.00 31.29 30.23 3bj2 h VAL 138 CO -0.26 0.20 0.42 -1.28 0.02 0.00 0.00 177.57 176.68 3bj2 h SER 139 N 1.12 0.92 1.08 0.57 0.87 -0.98 -1.83 113.55 115.30 3bj2 h SER 139 Ca 0.39 -0.08 -0.12 0.00 -1.23 0.00 0.00 61.79 60.75 3bj2 h SER 139 Cb 0.10 -0.23 -0.02 0.00 -0.44 0.00 0.00 62.40 61.81 3bj2 h SER 139 CO -0.15 0.74 -0.56 0.00 -0.53 0.00 0.00 176.83 176.32 3bj2 h ALA 140 N 1.22 0.76 0.00 6.23 0.00 -0.69 -3.26 119.26 123.52 3bj2 h ALA 140 Ca 0.26 -0.51 -0.17 0.00 0.00 0.00 0.00 54.91 54.50 3bj2 h ALA 140 Cb 0.01 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 3bj2 h ALA 140 CO -0.05 0.70 -0.79 -0.07 0.00 0.00 0.00 179.25 179.05 3bj2 h LEU 141 N 0.00 0.00-10.29 0.00 3.38 -0.77 -3.41 115.31 104.23 3bj2 h LEU 141 Ca -0.01 0.00 -0.44 0.00 0.09 0.00 0.00 57.88 57.52 3bj2 h LEU 141 Cb 1.25 0.00 0.18 0.00 0.09 0.00 0.00 40.66 42.18 3bj2 h LEU 141 CO 0.07 0.79 0.12 -0.83 0.09 0.00 0.00 178.44 178.67 3bj2 s GLY 142 N -4.60 1.55 0.28 0.83 0.00 -0.71 -4.21 107.32 100.45 3bj2 s GLY 142 Ca 0.02 -0.38 -0.30 0.00 0.00 0.00 0.00 44.72 44.05 3bj2 s GLY 142 CO 0.79 0.31 1.64 1.17 0.00 0.00 0.00 173.10 177.00 3bj2 n LYS 143 N -4.54 2.76 -3.19 2.90 4.81 -1.26 -4.86 118.16 114.79 3bj2 n LYS 143 Ca 0.05 0.99 -0.41 0.00 -0.87 0.00 0.00 58.31 58.06 3bj2 n LYS 143 Cb 0.57 -2.79 -0.07 0.00 0.02 0.00 0.00 35.03 32.75 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 -0.14 3.70 0.00 1.64 -1.52 -1.26 -4.93 119.66 117.15 3bj2 s GLN 144 Ca 0.66 -0.01 0.22 0.00 -1.95 0.00 0.00 55.36 54.28 3bj2 s GLN 144 Cb -0.49 -3.79 -0.03 0.00 -0.22 0.00 0.00 33.01 28.48 3bj2 s GLN 144 CO 0.45 -0.64 1.04 0.66 -0.25 0.00 0.00 175.29 176.55 3bj2 n TYR 145 N 5.83 0.00 -0.12 0.91 4.01 -1.26 -5.17 117.16 121.36 3bj2 n TYR 145 Ca -0.03 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.71 3bj2 n TYR 145 Cb 0.49 -0.07 0.00 0.00 -0.31 0.00 0.00 39.34 39.45 3bj2 n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12