#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bj1 s VAL 2 N 0.00 3.84 0.07 1.55 1.01 -1.26 -5.03 120.40 120.59 3bj1 s VAL 2 Ca 0.00 -0.92 -0.22 0.00 0.00 0.00 0.00 61.98 60.84 3bj1 s VAL 2 Cb 0.00 -3.08 -0.06 0.00 0.00 0.00 0.00 36.38 33.24 3bj1 s VAL 2 CO 0.00 -0.04 0.66 0.26 0.00 0.00 0.00 175.10 175.97 3bj1 s TRP 3 N 1.45 3.79 0.64 5.22 0.52 -1.26 -5.07 118.94 124.23 3bj1 s TRP 3 Ca 0.00 1.37 -0.11 0.00 0.02 0.00 0.00 56.10 57.39 3bj1 s TRP 3 Cb -0.18 -2.64 -0.02 0.00 -1.15 0.00 0.00 33.47 29.47 3bj1 s TRP 3 CO 0.02 0.46 1.05 0.95 0.02 0.00 0.00 176.95 179.45 3bj1 s THR 4 N -0.70 4.37 0.16 2.01 -4.23 -1.26 -4.93 115.64 111.07 3bj1 s THR 4 Ca 0.33 0.76 -0.15 0.00 -1.18 0.00 0.00 61.69 61.44 3bj1 s THR 4 Cb -0.20 -3.76 0.03 0.00 1.34 0.00 0.00 72.50 69.91 3bj1 s THR 4 CO 0.21 -1.00 1.79 0.44 -0.54 0.00 0.00 174.62 175.52 3bj1 h ASP 5 N -0.41 0.36 -0.64 3.99 5.19 -2.00 -1.90 116.42 121.02 3bj1 h ASP 5 Ca -0.44 0.01 0.12 0.00 -0.62 0.00 0.00 57.03 56.10 3bj1 h ASP 5 Cb 1.21 -0.06 -0.09 0.00 0.18 0.00 0.00 39.33 40.57 3bj1 h ASP 5 CO 0.62 0.26 0.16 0.15 -3.12 0.00 0.00 179.24 177.31 3bj1 h PHE 6 N 0.47 0.25 0.11 4.55 3.04 -1.99 -0.86 116.94 122.51 3bj1 h PHE 6 Ca 0.17 0.04 -0.01 0.00 3.98 0.00 0.00 57.97 62.16 3bj1 h PHE 6 Cb 0.04 -0.01 0.00 0.00 2.56 0.00 0.00 35.95 38.54 3bj1 h PHE 6 CO -0.08 -0.02 -0.05 0.93 -2.02 0.00 0.00 178.31 177.06 3bj1 h GLU 7 N 0.29 -0.14 -0.44 1.11 5.08 -1.83 0.10 114.58 118.75 3bj1 h GLU 7 Ca 0.34 0.01 0.03 0.00 -1.00 0.00 0.00 59.36 58.73 3bj1 h GLU 7 Cb 0.52 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.77 3bj1 h GLU 7 CO -0.42 -0.02 0.25 0.00 -1.00 0.00 0.00 179.01 177.82 3bj1 h ARG 8 N -0.23 0.48 -0.56 2.33 3.08 -1.12 -1.05 114.38 117.32 3bj1 h ARG 8 Ca -0.01 -0.03 -0.03 0.00 0.07 0.00 0.00 59.98 59.98 3bj1 h ARG 8 Cb 0.18 -0.11 -0.02 0.00 0.08 0.00 0.00 29.97 30.10 3bj1 h ARG 8 CO 0.02 0.32 0.24 0.00 -1.07 0.00 0.00 179.97 179.48 3bj1 h ALA 9 N 1.21 0.72 -0.42 0.04 0.00 -1.05 -2.54 119.26 117.22 3bj1 h ALA 9 Ca 0.18 -0.15 -0.07 0.00 0.00 0.00 0.00 54.91 54.87 3bj1 h ALA 9 Cb 0.04 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 3bj1 h ALA 9 CO -0.10 0.32 -0.01 1.15 0.00 0.00 0.00 179.25 180.61 3bj1 h THR 10 N 0.76 1.26 0.10 0.00 2.02 -0.55 0.14 112.91 116.64 3bj1 h THR 10 Ca 0.19 -1.05 -0.00 0.00 0.77 0.00 0.00 66.41 66.32 3bj1 h THR 10 Cb 0.17 1.10 0.00 0.00 -1.74 0.00 0.00 68.15 67.69 3bj1 h THR 10 CO -0.02 0.36 -0.05 0.40 0.37 0.00 0.00 175.52 176.58 3bj1 h ILE 11 N 0.59 1.08 -0.82 3.11 1.08 -1.15 0.46 117.51 121.85 3bj1 h ILE 11 Ca 0.12 -0.69 0.07 0.00 -0.39 0.00 0.00 64.86 63.97 3bj1 h ILE 11 Cb 0.50 1.52 -0.07 0.00 -3.07 0.00 0.00 36.82 35.71 3bj1 h ILE 11 CO 0.02 0.17 0.49 0.00 -0.69 0.00 0.00 178.15 178.14 3bj1 h ALA 12 N 0.41 1.14 -0.10 1.87 0.00 -1.48 -2.36 119.26 118.75 3bj1 h ALA 12 Ca -0.01 0.01 0.02 0.00 0.00 0.00 0.00 54.91 54.93 3bj1 h ALA 12 Cb 0.37 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 3bj1 h ALA 12 CO 0.02 0.18 -0.04 0.22 0.00 0.00 0.00 179.25 179.63 3bj1 h ASP 13 N 0.86 -0.12 -0.00 0.00 1.82 -0.30 -1.22 116.42 117.46 3bj1 h ASP 13 Ca 0.37 0.03 0.02 0.00 -0.39 0.00 0.00 57.03 57.07 3bj1 h ASP 13 Cb 0.25 0.07 -0.02 0.00 0.68 0.00 0.00 39.33 40.31 3bj1 h ASP 13 CO -0.20 -0.05 -0.11 0.40 -1.61 0.00 0.00 179.24 177.67 3bj1 h ILE 14 N -0.02 0.72 0.00 2.25 2.04 -0.75 -2.99 117.51 118.75 3bj1 h ILE 14 Ca 0.05 0.00 -0.08 0.00 1.00 0.00 0.00 64.86 65.84 3bj1 h ILE 14 Cb 0.10 0.72 -0.01 0.00 -0.74 0.00 0.00 36.82 36.88 3bj1 h ILE 14 CO -0.11 0.00 -0.36 -0.26 0.00 0.00 0.00 178.15 177.42 3bj1 h PHE 15 N -0.19 0.00 0.00 1.37 -1.00 -1.25 -1.62 116.94 114.25 3bj1 h PHE 15 Ca 0.04 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.82 3bj1 h PHE 15 Cb 0.24 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.80 3bj1 h PHE 15 CO -0.17 0.36 0.00 0.66 -1.61 0.00 0.00 178.31 177.55 3bj1 h SER 16 N 0.00 0.00 0.01 2.17 4.64 -1.09 -2.46 113.55 116.82 3bj1 h SER 16 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3bj1 h SER 16 Cb 0.67 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.76 3bj1 h SER 16 CO 0.05 0.00 -0.51 0.29 -0.87 0.00 0.00 176.83 175.79 3bj1 n LYS 17 N -2.53 1.07 -3.64 4.77 5.02 -0.62 -4.94 118.16 117.29 3bj1 n LYS 17 Ca 0.01 -0.87 -0.36 0.00 -2.02 0.00 0.00 58.31 55.07 3bj1 n LYS 17 Cb 0.23 -1.48 -0.09 0.00 -0.02 0.00 0.00 35.03 33.67 3bj1 n LYS 17 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3bj1 s LEU 18 N -2.53 4.15 -0.35 -0.35 1.43 -0.93 -5.05 118.68 115.05 3bj1 s LEU 18 Ca 0.18 0.20 -0.29 0.00 -1.03 0.00 0.00 54.13 53.19 3bj1 s LEU 18 Cb 0.18 -2.16 0.01 0.00 0.03 0.00 0.00 46.19 44.25 3bj1 s LEU 18 CO 0.60 0.08 1.25 -0.62 0.23 0.00 0.00 176.35 177.89 3bj1 s ASP 19 N 0.86 6.65 0.31 2.29 -1.08 -1.26 -4.91 116.67 119.53 3bj1 s ASP 19 Ca 0.09 0.99 0.02 0.00 -0.52 0.00 0.00 52.55 53.13 3bj1 s ASP 19 Cb -0.13 -2.54 0.52 0.00 -1.46 0.00 0.00 42.92 39.31 3bj1 s ASP 19 CO 0.03 -1.14 1.87 1.88 0.52 0.00 0.00 175.17 178.34 3bj1 h TYR 20 N 9.31 0.70 0.13 -5.34 0.05 -1.96 -0.56 116.97 119.30 3bj1 h TYR 20 Ca -0.25 -0.06 -0.01 0.00 0.05 0.00 0.00 58.73 58.47 3bj1 h TYR 20 Cb 1.09 -0.21 0.00 0.00 1.01 0.00 0.00 36.73 38.62 3bj1 h TYR 20 CO 0.90 0.61 -0.06 1.49 -1.05 0.00 0.00 178.16 180.05 3bj1 h GLU 21 N 0.67 -0.16 0.48 4.88 4.81 -1.91 0.13 114.58 123.48 3bj1 h GLU 21 Ca 0.15 0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.37 3bj1 h GLU 21 Cb 0.27 0.04 0.00 0.00 0.63 0.00 0.00 28.75 29.69 3bj1 h GLU 21 CO -0.00 0.13 -0.23 0.00 -0.73 0.00 0.00 179.01 178.18 3bj1 h ALA 22 N 0.37 -0.65 -0.20 2.92 0.00 -1.88 -1.12 119.26 118.69 3bj1 h ALA 22 Ca -0.02 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.72 3bj1 h ALA 22 Cb 0.37 0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 3bj1 h ALA 22 CO 0.03 -0.86 0.02 0.28 0.00 0.00 0.00 179.25 178.73 3bj1 h VAL 23 N -0.67 1.23 -0.35 0.00 2.07 -1.17 -0.54 116.25 116.82 3bj1 h VAL 23 Ca -0.07 -0.77 0.01 0.00 0.82 0.00 0.00 66.70 66.69 3bj1 h VAL 23 Cb 0.51 1.36 -0.02 0.00 -1.52 0.00 0.00 31.29 31.61 3bj1 h VAL 23 CO 0.11 0.24 0.22 1.23 0.02 0.00 0.00 177.57 179.38 3bj1 h GLY 24 N 0.12 0.49 0.93 2.17 0.00 -0.78 0.15 103.07 106.15 3bj1 h GLY 24 Ca 0.06 -0.17 -0.00 0.00 0.00 0.00 0.00 47.33 47.22 3bj1 h GLY 24 CO 0.01 0.16 0.05 -1.33 0.00 0.00 0.00 176.54 175.43 3bj1 h GLY 25 N 0.45 0.14 1.01 4.60 0.00 -1.18 -0.35 103.07 107.75 3bj1 h GLY 25 Ca 0.13 -0.07 -0.01 0.00 0.00 0.00 0.00 47.33 47.39 3bj1 h GLY 25 CO -0.05 0.06 0.46 0.00 0.00 0.00 0.00 176.54 177.01 3bj1 h ALA 26 N 0.96 1.02 -0.13 3.60 0.00 -0.86 -1.34 119.26 122.52 3bj1 h ALA 26 Ca 0.03 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 3bj1 h ALA 26 Cb 0.07 -0.32 -0.00 0.00 0.00 0.00 0.00 17.79 17.54 3bj1 h ALA 26 CO -0.01 0.52 -0.04 1.15 0.00 0.00 0.00 179.25 180.87 3bj1 h THR 27 N 1.11 1.29 -0.30 0.00 2.02 -0.37 -1.04 112.91 115.62 3bj1 h THR 27 Ca 0.28 -0.99 -0.04 0.00 0.77 0.00 0.00 66.41 66.43 3bj1 h THR 27 Cb 0.00 1.69 -0.01 0.00 -1.74 0.00 0.00 68.15 68.09 3bj1 h THR 27 CO -0.05 0.29 0.01 0.25 0.37 0.00 0.00 175.52 176.39 3bj1 h LEU 28 N -0.07 0.51 -0.68 2.58 5.85 -0.96 -1.14 115.31 121.39 3bj1 h LEU 28 Ca 0.03 -0.30 0.07 0.00 0.84 0.00 0.00 57.88 58.53 3bj1 h LEU 28 Cb 0.46 -0.14 -0.06 0.00 0.37 0.00 0.00 40.66 41.30 3bj1 h LEU 28 CO 0.01 0.68 0.37 0.00 -0.34 0.00 0.00 178.44 179.16 3bj1 h ALA 29 N 0.85 0.93 -0.19 1.25 0.00 -1.20 -1.64 119.26 119.24 3bj1 h ALA 29 Ca 0.09 0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.05 3bj1 h ALA 29 Cb 0.41 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 3bj1 h ALA 29 CO 0.01 0.02 0.05 -0.09 0.00 0.00 0.00 179.25 179.24 3bj1 h ARG 30 N 0.66 0.14 -0.56 0.00 9.65 -0.94 -1.20 114.38 122.12 3bj1 h ARG 30 Ca 0.32 -0.01 0.05 0.00 -1.10 0.00 0.00 59.98 59.24 3bj1 h ARG 30 Cb 0.25 -0.03 -0.05 0.00 -1.39 0.00 0.00 29.97 28.75 3bj1 h ARG 30 CO -0.21 0.09 0.29 0.00 2.80 0.00 0.00 179.97 182.94 3bj1 h LEU 32 N 0.56 0.00 0.12 0.00 3.38 -0.92 0.10 115.31 118.55 3bj1 h LEU 32 Ca 0.25 0.00 -0.32 0.00 0.09 0.00 0.00 57.88 57.90 3bj1 h LEU 32 Cb 0.15 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.89 3bj1 h LEU 32 CO -0.17 0.18 -1.66 0.40 0.09 0.00 0.00 178.44 177.28 3bj1 h ILE 33 N 0.00 0.87 0.07 1.22 2.04 -0.97 -3.26 117.51 117.48 3bj1 h ILE 33 Ca -0.00 -2.38 -0.24 0.00 1.00 0.00 0.00 64.86 63.23 3bj1 h ILE 33 Cb 0.71 2.61 0.00 0.00 -0.74 0.00 0.00 36.82 39.41 3bj1 h ILE 33 CO 0.02 0.77 -1.08 0.58 0.00 0.00 0.00 178.15 178.44 3bj1 h VAL 34 N -0.16 1.48 -2.40 1.67 2.07 -0.89 -3.36 116.25 114.65 3bj1 h VAL 34 Ca -0.36 -2.82 -0.60 0.00 0.82 0.00 0.00 66.70 63.74 3bj1 h VAL 34 Cb 1.88 2.71 -0.41 0.00 -1.52 0.00 0.00 31.29 33.94 3bj1 h VAL 34 CO 0.07 0.83 -0.69 -1.22 0.02 0.00 0.00 177.57 176.58 3bj1 n TYR 35 N -3.61 2.65 0.29 1.57 4.01 0.02 -5.00 117.16 117.09 3bj1 n TYR 35 Ca -0.07 -4.05 0.17 0.00 -0.16 0.00 0.00 57.90 53.79 3bj1 n TYR 35 Cb 0.93 -0.49 0.84 0.00 -0.31 0.00 0.00 39.34 40.31 3bj1 n TYR 35 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 3bj1 h PRO 36 N 4.56 0.00 0.00 -0.72 0.11 -1.72 -1.58 132.00 132.65 3bj1 h PRO 36 Ca 0.17 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.27 3bj1 h PRO 36 Cb 0.73 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.84 3bj1 h PRO 36 CO 0.72 0.00 -0.07 0.11 -0.21 0.00 0.00 178.00 178.55 3bj1 h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.91 -1.84 115.95 112.95 3bj1 h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 3bj1 h TRP 37 Cb 0.18 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.42 3bj1 h TRP 37 CO 0.00 0.07 0.15 1.15 0.09 0.00 0.00 178.44 179.90 3bj1 h THR 38 N 0.00 0.00 0.00 0.12 2.02 -1.60 -1.72 112.91 111.73 3bj1 h THR 38 Ca -0.00 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.17 3bj1 h THR 38 Cb 0.37 0.82 -0.00 0.00 -1.74 0.00 0.00 68.15 67.60 3bj1 h THR 38 CO 0.01 0.00 -0.04 1.56 0.37 0.00 0.00 175.52 177.42 3bj1 h GLN 39 N 0.00 0.00 -0.08 6.66 4.20 -1.54 -2.78 115.11 121.57 3bj1 h GLN 39 Ca 0.00 0.00 0.01 0.00 0.06 0.00 0.00 58.65 58.72 3bj1 h GLN 39 Cb 0.30 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.07 3bj1 h GLN 39 CO 0.00 0.04 0.06 -0.09 -0.67 0.00 0.00 178.83 178.17 3bj1 h ARG 40 N 0.00 0.05 0.00 1.46 2.43 -1.53 -0.35 114.38 116.44 3bj1 h ARG 40 Ca -0.00 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3bj1 h ARG 40 Cb 0.08 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 29.61 3bj1 h ARG 40 CO 0.01 0.03 0.00 0.66 -1.51 0.00 0.00 179.97 179.16 3bj1 n TYR 41 N -4.52 0.73 -1.56 2.20 4.01 -1.05 -3.03 117.16 113.94 3bj1 n TYR 41 Ca -0.01 0.26 -0.09 0.00 -0.16 0.00 0.00 57.90 57.90 3bj1 n TYR 41 Cb 0.13 -0.93 0.16 0.00 -0.31 0.00 0.00 39.34 38.40 3bj1 n TYR 41 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 3bj1 n PHE 42 N -2.14 1.44 0.02 -0.72 3.72 -0.14 -4.82 117.46 114.82 3bj1 n PHE 42 Ca 0.03 -1.82 0.02 0.00 -0.05 0.00 0.00 57.45 55.63 3bj1 n PHE 42 Cb 0.28 -0.53 0.08 0.00 -0.94 0.00 0.00 39.48 38.37 3bj1 n PHE 42 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3bj1 n GLY 43 N -1.04 -0.52 1.79 1.37 0.00 -1.17 -1.51 105.19 104.11 3bj1 n GLY 43 Ca 0.36 0.03 -0.19 0.00 0.00 0.00 0.00 46.02 46.22 3bj1 n GLY 43 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3bj1 n ASN 44 N -1.58 4.39 0.00 1.61 5.03 -1.26 -4.53 115.26 118.92 3bj1 n ASN 44 Ca -0.00 -3.76 0.00 0.00 0.87 0.00 0.00 54.58 51.69 3bj1 n ASN 44 Cb 0.04 -0.69 0.00 0.00 -1.02 0.00 0.00 39.78 38.11 3bj1 n ASN 44 CO 0.00 0.00 0.00 0.49 -1.83 0.00 0.00 177.26 175.92 3bj1 n PHE 45 N -1.00 0.00 -1.78 3.10 3.01 -0.57 -5.13 117.46 115.09 3bj1 n PHE 45 Ca 0.47 -0.20 0.00 0.00 1.01 0.00 0.00 57.45 58.73 3bj1 n PHE 45 Cb 1.04 -0.02 0.00 0.00 -0.01 0.00 0.00 39.48 40.50 3bj1 n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3bj1 n GLY 46 N -0.20 0.08 3.60 1.37 0.00 -1.26 -4.69 105.19 104.10 3bj1 n GLY 46 Ca 0.00 -1.45 -0.43 0.00 0.00 0.00 0.00 46.02 44.14 3bj1 n GLY 46 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3bj1 s ASN 47 N -4.00 5.46 0.13 1.61 3.84 -1.26 -5.05 114.94 115.67 3bj1 s ASN 47 Ca 0.00 1.86 0.11 0.00 0.21 0.00 0.00 52.86 55.03 3bj1 s ASN 47 Cb 0.00 -2.51 -0.04 0.00 -0.55 0.00 0.00 41.25 38.15 3bj1 s ASN 47 CO 0.00 -1.96 -0.26 -0.76 -2.79 0.00 0.00 177.10 171.33 3bj1 s LEU 48 N 8.29 2.38 0.35 3.21 1.43 -1.26 -4.23 118.68 128.84 3bj1 s LEU 48 Ca 1.00 -0.73 0.00 0.00 -1.03 0.00 0.00 54.13 53.36 3bj1 s LEU 48 Cb -0.32 -1.26 0.00 0.00 0.03 0.00 0.00 46.19 44.64 3bj1 s LEU 48 CO 0.35 0.18 0.00 -3.20 0.23 0.00 0.00 176.35 173.91 3bj1 n ASN 50 N 0.85 -9.03 -0.14 2.29 2.85 -1.26 -4.79 115.26 106.03 3bj1 n ASN 50 Ca -0.17 1.38 -0.10 0.00 -0.11 0.00 0.00 54.58 55.58 3bj1 n ASN 50 Cb 0.53 -5.04 -0.01 0.00 1.24 0.00 0.00 39.78 36.50 3bj1 n ASN 50 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 3bj1 h ALA 51 N 3.29 0.56 -0.77 5.20 0.00 -1.99 -2.30 119.26 123.24 3bj1 h ALA 51 Ca 0.00 -0.27 -0.02 0.00 0.00 0.00 0.00 54.91 54.62 3bj1 h ALA 51 Cb 0.00 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.60 3bj1 h ALA 51 CO 0.00 0.35 0.40 0.00 0.00 0.00 0.00 179.25 180.01 3bj1 h ALA 52 N 0.89 1.25 -0.66 0.00 0.00 -1.98 0.65 119.26 119.41 3bj1 h ALA 52 Ca 0.12 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 3bj1 h ALA 52 Cb 0.50 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 3bj1 h ALA 52 CO 0.02 0.59 0.36 0.00 0.00 0.00 0.00 179.25 180.23 3bj1 h ALA 53 N 1.36 0.85 -0.42 0.00 0.00 -1.85 -0.43 119.26 118.76 3bj1 h ALA 53 Ca 0.27 -0.11 -0.05 0.00 0.00 0.00 0.00 54.91 55.02 3bj1 h ALA 53 Cb 0.06 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 3bj1 h ALA 53 CO -0.04 0.36 0.07 0.82 0.00 0.00 0.00 179.25 180.46 3bj1 h ILE 54 N 0.90 1.24 -0.05 0.00 2.04 -1.09 -1.70 117.51 118.86 3bj1 h ILE 54 Ca 0.23 -0.89 0.00 0.00 1.00 0.00 0.00 64.86 65.21 3bj1 h ILE 54 Cb 0.04 1.00 -0.00 0.00 -0.74 0.00 0.00 36.82 37.12 3bj1 h ILE 54 CO -0.04 0.31 0.03 0.24 0.00 0.00 0.00 178.15 178.69 3bj1 h MET 55 N 0.56 0.06 -0.02 2.37 2.86 -0.54 -2.95 114.93 117.26 3bj1 h MET 55 Ca 0.13 -0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.77 3bj1 h MET 55 Cb 0.38 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.03 3bj1 h MET 55 CO 0.01 0.04 -0.32 0.41 1.06 0.00 0.00 176.91 178.10 3bj1 n GLY 56 N -1.53 0.24 3.65 8.32 0.00 -0.20 -4.96 105.19 110.71 3bj1 n GLY 56 Ca -0.02 -0.61 -0.43 0.00 0.00 0.00 0.00 46.02 44.96 3bj1 n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3bj1 s ASN 57 N -2.21 6.80 0.37 1.61 3.84 -0.66 -4.91 114.94 119.78 3bj1 s ASN 57 Ca 0.20 1.65 0.12 0.00 0.21 0.00 0.00 52.86 55.03 3bj1 s ASN 57 Cb 0.17 -2.54 0.73 0.00 -0.55 0.00 0.00 41.25 39.07 3bj1 s ASN 57 CO 0.46 -0.90 1.84 1.55 -2.79 0.00 0.00 177.10 177.27 3bj1 h PRO 58 N 8.83 0.06 -0.15 0.43 0.13 -1.90 -2.47 132.00 136.94 3bj1 h PRO 58 Ca -0.29 -0.02 -0.09 0.00 -0.87 0.00 0.00 66.00 64.74 3bj1 h PRO 58 Cb 1.12 -0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.23 3bj1 h PRO 58 CO 0.98 0.38 -0.29 0.52 -0.23 0.00 0.00 178.00 179.36 3bj1 h MET 59 N 0.06 0.29 -0.09 0.86 2.86 -1.91 -2.45 114.93 114.55 3bj1 h MET 59 Ca 0.01 -0.11 -0.23 0.00 -2.06 0.00 0.00 59.70 57.31 3bj1 h MET 59 Cb 0.59 -0.02 0.01 0.00 0.06 0.00 0.00 31.60 32.25 3bj1 h MET 59 CO 0.04 0.56 -0.85 0.82 1.06 0.00 0.00 176.91 178.54 3bj1 h ILE 60 N 0.25 1.29 -0.43 -1.22 2.04 -1.82 -0.68 117.51 116.94 3bj1 h ILE 60 Ca 0.04 -2.06 0.05 0.00 1.00 0.00 0.00 64.86 63.88 3bj1 h ILE 60 Cb 0.65 2.16 -0.04 0.00 -0.74 0.00 0.00 36.82 38.85 3bj1 h ILE 60 CO 0.05 0.64 0.18 0.00 0.00 0.00 0.00 178.15 179.02 3bj1 h ALA 61 N 0.48 0.53 -0.49 1.87 0.00 -1.40 0.39 119.26 120.64 3bj1 h ALA 61 Ca -0.08 0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 3bj1 h ALA 61 Cb 1.49 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 19.26 3bj1 h ALA 61 CO 0.17 -0.20 0.22 -0.22 0.00 0.00 0.00 179.25 179.22 3bj1 h LYS 62 N 0.36 0.72 -0.04 0.00 3.64 -1.38 -2.44 116.57 117.43 3bj1 h LYS 62 Ca 0.20 -0.12 -0.17 0.00 -1.27 0.00 0.00 60.65 59.29 3bj1 h LYS 62 Cb 0.16 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 31.84 3bj1 h LYS 62 CO -0.18 0.62 -0.71 1.25 -2.27 0.00 0.00 179.45 178.16 3bj1 h HIS 63 N 0.65 0.32 -0.85 1.91 2.76 -0.87 -1.55 115.15 117.53 3bj1 h HIS 63 Ca 0.17 -0.14 0.06 0.00 -2.20 0.00 0.00 60.37 58.25 3bj1 h HIS 63 Cb 0.15 -0.05 -0.06 0.00 1.55 0.00 0.00 27.41 29.00 3bj1 h HIS 63 CO -0.00 0.86 0.52 0.78 -1.30 0.00 0.00 177.93 178.80 3bj1 h GLY 64 N 1.59 1.27 0.90 5.26 0.00 -0.84 -1.82 103.07 109.44 3bj1 h GLY 64 Ca -0.02 -0.38 -0.01 0.00 0.00 0.00 0.00 47.33 46.92 3bj1 h GLY 64 CO 0.11 0.27 0.07 -0.84 0.00 0.00 0.00 176.54 176.15 3bj1 h THR 65 N 0.96 1.14 -0.90 4.70 2.02 -1.05 -2.69 112.91 117.09 3bj1 h THR 65 Ca 0.37 -0.40 0.19 0.00 0.77 0.00 0.00 66.41 67.33 3bj1 h THR 65 Cb 0.15 1.12 -0.11 0.00 -1.74 0.00 0.00 68.15 67.57 3bj1 h THR 65 CO -0.17 0.13 0.46 0.74 0.37 0.00 0.00 175.52 177.05 3bj1 h THR 66 N 0.12 0.63 -0.40 3.16 2.02 -0.97 -0.35 112.91 117.11 3bj1 h THR 66 Ca 0.05 -0.19 -0.02 0.00 0.77 0.00 0.00 66.41 67.02 3bj1 h THR 66 Cb 0.14 0.01 -0.02 0.00 -1.74 0.00 0.00 68.15 66.54 3bj1 h THR 66 CO -0.01 0.10 0.17 0.40 0.37 0.00 0.00 175.52 176.56 3bj1 h ILE 67 N 0.57 1.19 -0.57 3.11 2.04 -1.12 0.20 117.51 122.94 3bj1 h ILE 67 Ca 0.53 -0.57 -0.06 0.00 1.00 0.00 0.00 64.86 65.76 3bj1 h ILE 67 Cb 0.87 0.82 -0.03 0.00 -0.74 0.00 0.00 36.82 37.75 3bj1 h ILE 67 CO -0.43 0.21 0.11 -0.07 0.00 0.00 0.00 178.15 177.96 3bj1 h LEU 68 N 0.50 0.85 -1.00 1.44 -0.00 -1.06 0.40 115.31 116.44 3bj1 h LEU 68 Ca 0.13 -0.17 -0.10 0.00 -0.00 0.00 0.00 57.88 57.74 3bj1 h LEU 68 Cb 0.17 -0.22 -0.01 0.00 -0.00 0.00 0.00 40.66 40.59 3bj1 h LEU 68 CO -0.01 0.85 -0.35 0.45 -0.00 0.00 0.00 178.44 179.38 3bj1 h HIS 69 N 0.86 0.32 -0.37 1.13 3.86 -0.82 -1.02 115.15 119.10 3bj1 h HIS 69 Ca 0.18 -0.08 -0.03 0.00 -1.16 0.00 0.00 60.37 59.28 3bj1 h HIS 69 Cb 0.36 -0.07 -0.02 0.00 1.06 0.00 0.00 27.41 28.74 3bj1 h HIS 69 CO 0.02 0.60 0.11 0.78 0.86 0.00 0.00 177.93 180.30 3bj1 h GLY 70 N 1.12 0.63 1.07 2.45 0.00 0.05 -2.72 103.07 105.67 3bj1 h GLY 70 Ca 0.03 -0.38 -0.01 0.00 0.00 0.00 0.00 47.33 46.97 3bj1 h GLY 70 CO 0.06 0.35 0.52 1.41 0.00 0.00 0.00 176.54 178.88 3bj1 h LEU 71 N 0.46 1.09 -1.03 3.11 3.38 -0.74 -2.54 115.31 119.04 3bj1 h LEU 71 Ca 0.12 -0.08 0.17 0.00 0.09 0.00 0.00 57.88 58.18 3bj1 h LEU 71 Cb 0.26 -0.28 -0.10 0.00 0.09 0.00 0.00 40.66 40.64 3bj1 h LEU 71 CO -0.00 0.85 0.62 -0.78 0.09 0.00 0.00 178.44 179.22 3bj1 h ASP 72 N 1.24 0.82 -0.95 -0.43 3.58 -0.94 -1.14 116.42 118.61 3bj1 h ASP 72 Ca 0.32 0.08 0.08 0.00 0.42 0.00 0.00 57.03 57.93 3bj1 h ASP 72 Cb -0.02 -0.08 -0.07 0.00 1.72 0.00 0.00 39.33 40.88 3bj1 h ASP 72 CO -0.06 0.35 0.60 0.03 -2.88 0.00 0.00 179.24 177.28 3bj1 h ARG 73 N 0.83 1.00 -0.30 0.28 -0.00 -1.15 0.82 114.38 115.87 3bj1 h ARG 73 Ca 0.55 -0.06 -0.16 0.00 -0.50 0.00 0.00 59.98 59.81 3bj1 h ARG 73 Cb 0.77 -0.23 -0.01 0.00 0.00 0.00 0.00 29.97 30.50 3bj1 h ARG 73 CO -0.33 0.66 -0.45 0.00 0.00 0.00 0.00 179.97 179.85 3bj1 h ALA 74 N 1.47 0.62 -0.52 0.04 0.00 -1.38 -2.75 119.26 116.75 3bj1 h ALA 74 Ca 0.44 -0.48 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 3bj1 h ALA 74 Cb 0.29 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 3bj1 h ALA 74 CO -0.21 0.68 0.28 0.28 0.00 0.00 0.00 179.25 180.28 3bj1 h VAL 75 N 0.63 1.16 -0.05 0.00 2.07 -0.33 -2.25 116.25 117.50 3bj1 h VAL 75 Ca 0.04 -0.40 0.00 0.00 0.82 0.00 0.00 66.70 67.15 3bj1 h VAL 75 Cb 1.03 0.47 0.00 0.00 -1.52 0.00 0.00 31.29 31.26 3bj1 h VAL 75 CO 0.10 0.18 0.00 0.29 0.02 0.00 0.00 177.57 178.16 3bj1 n LYS 76 N -4.40 1.43 -2.69 1.57 4.76 0.20 -4.14 118.16 114.89 3bj1 n LYS 76 Ca 0.04 -0.64 -0.07 0.00 -2.87 0.00 0.00 58.31 54.78 3bj1 n LYS 76 Cb 0.10 -1.44 0.08 0.00 -1.84 0.00 0.00 35.03 31.93 3bj1 n LYS 76 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 3bj1 n ASN 77 N -0.20 -0.16 0.27 4.39 3.02 -0.89 -5.00 115.26 116.70 3bj1 n ASN 77 Ca 0.19 -2.52 0.18 0.00 -0.03 0.00 0.00 54.58 52.40 3bj1 n ASN 77 Cb 0.25 0.21 0.86 0.00 -0.61 0.00 0.00 39.78 40.49 3bj1 n ASN 77 CO 0.00 0.00 0.00 0.24 -2.62 0.00 0.00 177.26 174.88 3bj1 h MET 78 N 2.40 0.00 -0.16 3.52 2.86 -1.59 -1.14 114.93 120.83 3bj1 h MET 78 Ca -0.20 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.44 3bj1 h MET 78 Cb 1.25 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.91 3bj1 h MET 78 CO 0.19 0.00 0.00 -0.25 1.06 0.00 0.00 176.91 177.91 3bj1 n ASP 79 N -2.92 2.61 -2.82 1.22 8.00 -1.26 -4.42 116.55 116.96 3bj1 n ASP 79 Ca -0.01 -1.85 -0.00 0.00 0.71 0.00 0.00 54.79 53.64 3bj1 n ASP 79 Cb 0.18 -0.10 0.06 0.00 -0.02 0.00 0.00 41.12 41.25 3bj1 n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 3bj1 n ASN 80 N 0.98 1.25 -0.11 -2.24 5.15 -0.44 -4.96 115.26 114.90 3bj1 n ASN 80 Ca 0.17 -2.04 -0.13 0.00 -0.60 0.00 0.00 54.58 51.98 3bj1 n ASN 80 Cb 0.51 -0.36 -0.03 0.00 -0.53 0.00 0.00 39.78 39.37 3bj1 n ASN 80 CO 0.00 0.00 0.00 0.40 1.40 0.00 0.00 177.26 179.06 3bj1 h ILE 81 N 5.44 1.29 -0.02 -1.44 2.04 -1.75 -2.24 117.51 120.82 3bj1 h ILE 81 Ca -0.17 -1.39 0.02 0.00 1.00 0.00 0.00 64.86 64.32 3bj1 h ILE 81 Cb 1.27 1.48 -0.03 0.00 -0.74 0.00 0.00 36.82 38.81 3bj1 h ILE 81 CO 0.14 0.45 -0.12 0.50 0.00 0.00 0.00 178.15 179.13 3bj1 h LYS 82 N 0.50 -0.18 -0.55 2.37 3.64 -1.92 -0.29 116.57 120.14 3bj1 h LYS 82 Ca 0.06 0.01 0.01 0.00 -1.27 0.00 0.00 60.65 59.47 3bj1 h LYS 82 Cb 0.80 0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.63 3bj1 h LYS 82 CO 0.06 -0.12 0.35 0.00 -2.27 0.00 0.00 179.45 177.47 3bj1 h ALA 83 N 0.80 0.70 -0.85 5.00 0.00 -1.96 -1.27 119.26 121.68 3bj1 h ALA 83 Ca 0.05 -0.03 0.05 0.00 0.00 0.00 0.00 54.91 54.98 3bj1 h ALA 83 Cb 0.26 -0.20 -0.05 0.00 0.00 0.00 0.00 17.79 17.80 3bj1 h ALA 83 CO -0.13 0.10 0.55 1.15 0.00 0.00 0.00 179.25 180.92 3bj1 h THR 84 N 0.71 1.10 -0.41 0.00 2.02 -0.92 -2.52 112.91 112.89 3bj1 h THR 84 Ca 0.21 -0.35 0.00 0.00 0.77 0.00 0.00 66.41 67.04 3bj1 h THR 84 Cb -0.04 0.01 0.00 0.00 -1.74 0.00 0.00 68.15 66.38 3bj1 h THR 84 CO -0.07 0.18 0.00 -1.22 0.37 0.00 0.00 175.52 174.79 3bj1 n TYR 85 N -4.46 0.55 -0.23 3.16 4.02 -0.16 -4.57 117.16 115.46 3bj1 n TYR 85 Ca 0.12 -0.27 0.04 0.00 -0.01 0.00 0.00 57.90 57.77 3bj1 n TYR 85 Cb 0.15 0.00 0.15 0.00 -0.02 0.00 0.00 39.34 39.62 3bj1 n TYR 85 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3bj1 h ALA 86 N 4.12 0.84 0.05 -0.72 0.00 -0.78 0.13 119.26 122.91 3bj1 h ALA 86 Ca 0.00 0.16 -0.25 0.00 0.00 0.00 0.00 54.91 54.82 3bj1 h ALA 86 Cb 0.73 0.22 0.01 0.00 0.00 0.00 0.00 17.79 18.74 3bj1 h ALA 86 CO 0.00 -0.33 -1.06 0.93 0.00 0.00 0.00 179.25 178.79 3bj1 h GLU 87 N 0.26 0.40 -0.86 0.00 4.39 -1.83 -2.74 114.58 114.20 3bj1 h GLU 87 Ca 0.37 -0.50 -0.00 0.00 0.34 0.00 0.00 59.36 59.57 3bj1 h GLU 87 Cb 0.61 0.16 -0.04 0.00 -0.10 0.00 0.00 28.75 29.38 3bj1 h GLU 87 CO -0.48 1.17 0.53 -0.07 -1.16 0.00 0.00 179.01 179.00 3bj1 h LEU 88 N 0.20 1.03 -0.27 1.33 3.38 -1.73 0.43 115.31 119.68 3bj1 h LEU 88 Ca -0.11 -0.06 -0.00 0.00 0.09 0.00 0.00 57.88 57.80 3bj1 h LEU 88 Cb 1.73 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 42.21 3bj1 h LEU 88 CO 0.18 0.78 0.16 -1.28 0.09 0.00 0.00 178.44 178.38 3bj1 h SER 89 N 1.18 0.33 -0.35 -0.43 0.87 -0.74 -1.33 113.55 113.07 3bj1 h SER 89 Ca 0.31 -0.06 0.03 0.00 -1.23 0.00 0.00 61.79 60.84 3bj1 h SER 89 Cb -0.06 -0.08 -0.03 0.00 -0.44 0.00 0.00 62.40 61.78 3bj1 h SER 89 CO -0.06 0.29 0.15 0.58 -0.53 0.00 0.00 176.83 177.26 3bj1 h VAL 90 N 0.33 0.95 -0.33 2.23 2.07 -1.15 -2.29 116.25 118.07 3bj1 h VAL 90 Ca 0.10 -0.11 0.03 0.00 0.82 0.00 0.00 66.70 67.54 3bj1 h VAL 90 Cb 0.03 0.60 -0.03 0.00 -1.52 0.00 0.00 31.29 30.37 3bj1 h VAL 90 CO -0.02 0.06 0.13 0.25 0.02 0.00 0.00 177.57 178.01 3bj1 h LEU 91 N 0.32 0.15 0.00 2.57 5.85 -0.63 0.86 115.31 124.43 3bj1 h LEU 91 Ca 0.15 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.90 3bj1 h LEU 91 Cb 0.09 0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.13 3bj1 h LEU 91 CO -0.13 0.12 -0.01 1.41 -0.34 0.00 0.00 178.44 179.49 3bj1 n HIS 92 N -5.00 0.09 -0.00 1.25 8.25 -0.53 -0.59 115.22 118.69 3bj1 n HIS 92 Ca 0.00 0.03 -0.00 0.00 -0.26 0.00 0.00 57.72 57.49 3bj1 n HIS 92 Cb 0.11 -0.54 -0.00 0.00 1.12 0.00 0.00 29.99 30.68 3bj1 n HIS 92 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 3bj1 n SER 93 N -1.58 0.10 -0.02 0.41 2.88 -0.88 -1.14 113.62 113.39 3bj1 n SER 93 Ca 0.07 0.02 -0.03 0.00 -1.33 0.00 0.00 58.87 57.59 3bj1 n SER 93 Cb 0.35 -0.33 0.20 0.00 -0.75 0.00 0.00 64.21 63.68 3bj1 n SER 93 CO 0.00 0.00 0.00 -0.33 -1.23 0.00 0.00 175.04 173.48 3bj1 h GLU 94 N -0.04 0.58 0.00 -1.46 5.08 -1.01 -0.91 114.58 116.81 3bj1 h GLU 94 Ca 0.00 -0.19 -0.16 0.00 -1.00 0.00 0.00 59.36 58.01 3bj1 h GLU 94 Cb 0.04 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.21 3bj1 h GLU 94 CO 0.00 0.71 -1.05 1.17 -1.00 0.00 0.00 179.01 178.84 3bj1 n LYS 95 N -4.17 0.53 0.01 2.33 4.81 -1.01 -4.60 118.16 116.06 3bj1 n LYS 95 Ca 0.01 0.55 0.11 0.00 -0.87 0.00 0.00 58.31 58.11 3bj1 n LYS 95 Cb 0.36 -1.72 0.11 0.00 0.02 0.00 0.00 35.03 33.80 3bj1 n LYS 95 CO 0.00 0.00 0.00 1.28 1.17 0.00 0.00 177.40 179.85 3bj1 n LEU 96 N -4.49 0.65 -4.18 3.14 4.77 0.24 -4.98 117.00 112.15 3bj1 n LEU 96 Ca -0.24 -0.11 -0.33 0.00 -0.03 0.00 0.00 56.01 55.30 3bj1 n LEU 96 Cb 0.55 -0.16 -0.04 0.00 -2.33 0.00 0.00 43.42 41.44 3bj1 n LEU 96 CO 0.16 0.13 -0.16 1.41 -1.33 0.00 0.00 177.39 177.59 3bj1 n HIS 97 N -1.62 -1.60 -2.37 -1.77 8.25 -0.35 -4.88 115.22 110.88 3bj1 n HIS 97 Ca 0.04 0.75 -0.43 0.00 -0.26 0.00 0.00 57.72 57.83 3bj1 n HIS 97 Cb 0.36 -3.08 -0.02 0.00 1.12 0.00 0.00 29.99 28.36 3bj1 n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3bj1 s VAL 98 N -3.64 4.16 0.25 1.59 1.01 -0.29 -4.97 120.40 118.50 3bj1 s VAL 98 Ca 0.42 1.42 -0.31 0.00 0.00 0.00 0.00 61.98 63.52 3bj1 s VAL 98 Cb -0.23 -3.92 -0.11 0.00 0.00 0.00 0.00 36.38 32.11 3bj1 s VAL 98 CO 0.93 -0.10 1.62 -0.62 0.00 0.00 0.00 175.10 176.93 3bj1 s ASP 99 N 2.08 6.42 0.60 3.32 -1.08 -1.26 -4.80 116.67 121.95 3bj1 s ASP 99 Ca 0.58 2.86 0.31 0.00 -0.52 0.00 0.00 52.55 55.78 3bj1 s ASP 99 Cb -0.24 -2.62 1.85 0.00 -1.46 0.00 0.00 42.92 40.45 3bj1 s ASP 99 CO 0.18 -0.91 2.23 1.55 0.52 0.00 0.00 175.17 178.75 3bj1 h PRO 100 N 5.71 0.00 -0.63 4.34 0.13 -1.95 -2.54 132.00 137.06 3bj1 h PRO 100 Ca -0.45 0.00 0.16 0.00 -0.87 0.00 0.00 66.00 64.83 3bj1 h PRO 100 Cb 1.21 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.31 3bj1 h PRO 100 CO 0.86 0.00 0.44 -0.44 -0.23 0.00 0.00 178.00 178.63 3bj1 h ASP 101 N 0.00 0.15 0.16 1.44 3.45 -2.02 -1.45 116.42 118.15 3bj1 h ASP 101 Ca 0.02 0.01 -0.03 0.00 0.43 0.00 0.00 57.03 57.45 3bj1 h ASP 101 Cb 0.10 -0.02 -0.00 0.00 -0.56 0.00 0.00 39.33 38.85 3bj1 h ASP 101 CO -0.00 0.08 -0.14 0.78 -1.57 0.00 0.00 179.24 178.39 3bj1 h ASN 102 N 0.16 0.00 -0.81 6.45 2.35 -1.83 -1.40 115.58 120.50 3bj1 h ASN 102 Ca 0.30 0.00 -0.04 0.00 -0.55 0.00 0.00 56.30 56.01 3bj1 h ASN 102 Cb 0.98 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 39.31 3bj1 h ASN 102 CO -0.05 0.14 0.35 -0.26 -1.65 0.00 0.00 177.43 175.96 3bj1 h PHE 103 N 0.00 1.20 -0.46 1.19 0.04 -1.45 1.00 116.94 118.46 3bj1 h PHE 103 Ca -0.00 -0.08 -0.10 0.00 2.80 0.00 0.00 57.97 60.59 3bj1 h PHE 103 Cb 0.26 -0.36 -0.02 0.00 2.20 0.00 0.00 35.95 38.03 3bj1 h PHE 103 CO 0.00 0.89 -0.12 0.87 -0.60 0.00 0.00 178.31 179.35 3bj1 h LYS 104 N 1.16 0.85 -0.17 1.51 6.56 -1.42 -0.56 116.57 124.51 3bj1 h LYS 104 Ca 0.27 -0.30 -0.01 0.00 -1.06 0.00 0.00 60.65 59.55 3bj1 h LYS 104 Cb 0.18 -0.06 -0.01 0.00 -0.57 0.00 0.00 32.23 31.77 3bj1 h LYS 104 CO -0.03 0.93 0.05 -0.07 -2.06 0.00 0.00 179.45 178.27 3bj1 h LEU 105 N 0.76 0.25 -0.58 2.94 3.38 -0.79 -0.97 115.31 120.30 3bj1 h LEU 105 Ca 0.12 -0.21 -0.02 0.00 0.09 0.00 0.00 57.88 57.86 3bj1 h LEU 105 Cb 0.63 -0.06 -0.03 0.00 0.09 0.00 0.00 40.66 41.29 3bj1 h LEU 105 CO 0.04 0.39 0.28 0.25 0.09 0.00 0.00 178.44 179.50 3bj1 h LEU 106 N 0.08 0.75 -0.57 1.67 7.12 -0.75 -1.70 115.31 121.91 3bj1 h LEU 106 Ca 0.05 -0.13 0.04 0.00 0.13 0.00 0.00 57.88 57.98 3bj1 h LEU 106 Cb 0.24 -0.19 -0.04 0.00 -0.53 0.00 0.00 40.66 40.13 3bj1 h LEU 106 CO -0.00 0.67 0.32 0.28 -0.13 0.00 0.00 178.44 179.57 3bj1 h SER 107 N 0.78 0.48 -0.70 1.25 0.02 -0.95 -0.81 113.55 113.62 3bj1 h SER 107 Ca 0.20 0.02 -0.03 0.00 -0.84 0.00 0.00 61.79 61.14 3bj1 h SER 107 Cb 0.11 -0.08 -0.03 0.00 0.14 0.00 0.00 62.40 62.54 3bj1 h SER 107 CO -0.03 0.33 0.34 0.44 -1.14 0.00 0.00 176.83 176.77 3bj1 h ASP 108 N 0.61 0.91 -0.31 3.07 3.32 -0.95 -0.32 116.42 122.76 3bj1 h ASP 108 Ca 0.24 -0.13 0.02 0.00 0.02 0.00 0.00 57.03 57.19 3bj1 h ASP 108 Cb 0.10 -0.23 -0.03 0.00 0.22 0.00 0.00 39.33 39.39 3bj1 h ASP 108 CO -0.14 0.79 0.14 0.00 -1.72 0.00 0.00 179.24 178.31 3bj1 h LEU 110 N 0.30 0.44 -0.78 0.00 5.85 -0.96 -0.08 115.31 120.08 3bj1 h LEU 110 Ca 0.13 0.02 0.04 0.00 0.84 0.00 0.00 57.88 58.91 3bj1 h LEU 110 Cb 0.06 -0.07 -0.05 0.00 0.37 0.00 0.00 40.66 40.97 3bj1 h LEU 110 CO -0.10 0.30 0.49 0.74 -0.34 0.00 0.00 178.44 179.53 3bj1 h THR 111 N 0.57 1.10 -0.37 1.05 2.02 -0.77 0.64 112.91 117.15 3bj1 h THR 111 Ca 0.23 -0.33 -0.10 0.00 0.77 0.00 0.00 66.41 66.98 3bj1 h THR 111 Cb 0.10 0.07 -0.01 0.00 -1.74 0.00 0.00 68.15 66.56 3bj1 h THR 111 CO -0.14 0.17 -0.18 0.40 0.37 0.00 0.00 175.52 176.15 3bj1 h ILE 112 N 0.95 1.28 -0.12 3.11 2.04 -0.94 0.17 117.51 124.00 3bj1 h ILE 112 Ca 0.32 -1.30 0.03 0.00 1.00 0.00 0.00 64.86 64.91 3bj1 h ILE 112 Cb 0.04 1.34 -0.03 0.00 -0.74 0.00 0.00 36.82 37.42 3bj1 h ILE 112 CO -0.12 0.43 -0.08 0.58 0.00 0.00 0.00 178.15 178.96 3bj1 h VAL 113 N 0.57 0.76 -0.33 1.67 2.07 -0.58 -1.16 116.25 119.25 3bj1 h VAL 113 Ca 0.08 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.58 3bj1 h VAL 113 Cb 0.72 0.76 -0.01 0.00 -1.52 0.00 0.00 31.29 31.24 3bj1 h VAL 113 CO 0.05 0.00 0.10 0.58 0.02 0.00 0.00 177.57 178.33 3bj1 h VAL 114 N -0.08 1.20 -0.90 2.57 2.07 -0.76 -1.89 116.25 118.46 3bj1 h VAL 114 Ca 0.07 -0.66 0.10 0.00 0.82 0.00 0.00 66.70 67.03 3bj1 h VAL 114 Cb 0.19 1.02 -0.08 0.00 -1.52 0.00 0.00 31.29 30.90 3bj1 h VAL 114 CO -0.17 0.23 0.54 0.00 0.02 0.00 0.00 177.57 178.19 3bj1 h ALA 115 N 0.94 1.31 -0.58 1.67 0.00 -0.59 0.16 119.26 122.17 3bj1 h ALA 115 Ca 0.11 0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.96 3bj1 h ALA 115 Cb 0.25 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 3bj1 h ALA 115 CO -0.00 0.17 0.05 0.00 0.00 0.00 0.00 179.25 179.46 3bj1 h ALA 116 N 1.48 0.77 0.08 0.00 0.00 -1.04 -0.70 119.26 119.86 3bj1 h ALA 116 Ca 0.44 -0.28 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 3bj1 h ALA 116 Cb 0.39 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.97 3bj1 h ALA 116 CO -0.25 0.57 -0.04 0.37 0.00 0.00 0.00 179.25 179.90 3bj1 h GLN 117 N 0.88 -0.11 0.00 0.00 4.15 -0.84 -3.31 115.11 115.88 3bj1 h GLN 117 Ca 0.17 0.01 -0.00 0.00 0.77 0.00 0.00 58.65 59.59 3bj1 h GLN 117 Cb 0.49 0.02 -0.00 0.00 0.21 0.00 0.00 27.48 28.20 3bj1 h GLN 117 CO 0.02 0.28 -0.01 -0.07 -1.93 0.00 0.00 178.83 177.12 3bj1 h LEU 118 N -0.52 0.00 0.00 -2.39 3.38 -0.71 -3.48 115.31 111.58 3bj1 h LEU 118 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 3bj1 h LEU 118 Cb 0.44 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.19 3bj1 h LEU 118 CO 0.02 0.01 0.00 0.61 0.09 0.00 0.00 178.44 179.17 3bj1 n GLY 119 N 0.94 3.30 0.35 0.83 0.00 -0.27 -2.83 105.19 107.51 3bj1 n GLY 119 Ca 0.03 -0.21 0.17 0.00 0.00 0.00 0.00 46.02 46.01 3bj1 n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3bj1 h LYS 120 N 0.00 0.00 0.00 1.61 1.63 -1.93 -0.83 116.57 117.05 3bj1 h LYS 120 Ca 0.00 0.00 -0.00 0.00 -0.85 0.00 0.00 60.65 59.80 3bj1 h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 31.63 3bj1 h LYS 120 CO 0.00 0.00 -0.01 0.00 -3.45 0.00 0.00 179.45 175.99 3bj1 h ALA 121 N 1.81 1.24 -1.29 5.00 0.00 -1.92 -3.30 119.26 120.79 3bj1 h ALA 121 Ca 0.17 -0.01 -0.77 0.00 0.00 0.00 0.00 54.91 54.30 3bj1 h ALA 121 Cb 0.70 -0.00 -0.19 0.00 0.00 0.00 0.00 17.79 18.29 3bj1 h ALA 121 CO -0.00 0.02 1.60 0.34 0.00 0.00 0.00 179.25 181.21 3bj1 n PHE 122 N -3.44 3.04 -1.38 0.00 7.35 -0.32 -4.86 117.46 117.85 3bj1 n PHE 122 Ca -0.03 -2.83 -0.29 0.00 -0.76 0.00 0.00 57.45 53.54 3bj1 n PHE 122 Cb 0.10 -1.79 0.18 0.00 0.35 0.00 0.00 39.48 38.32 3bj1 n PHE 122 CO 0.00 0.00 0.00 -1.54 -0.76 0.00 0.00 176.76 174.46 3bj1 s SER 123 N 0.41 2.57 0.18 -2.13 1.04 -1.25 -4.72 113.70 109.80 3bj1 s SER 123 Ca 0.37 0.85 -0.14 0.00 0.48 0.00 0.00 55.95 57.51 3bj1 s SER 123 Cb 0.07 -1.30 0.17 0.00 0.10 0.00 0.00 66.02 65.06 3bj1 s SER 123 CO 0.03 -3.12 1.69 1.23 0.98 0.00 0.00 173.24 174.05 3bj1 h GLY 124 N -1.89 0.50 0.71 7.32 0.00 -1.94 -0.35 103.07 107.41 3bj1 h GLY 124 Ca -0.50 0.05 0.04 0.00 0.00 0.00 0.00 47.33 46.92 3bj1 h GLY 124 CO 0.51 -0.12 0.19 0.83 0.00 0.00 0.00 176.54 177.96 3bj1 h GLU 125 N 0.13 0.38 -0.30 4.80 5.08 -1.98 0.15 114.58 122.84 3bj1 h GLU 125 Ca 0.24 -0.02 -0.02 0.00 -1.00 0.00 0.00 59.36 58.55 3bj1 h GLU 125 Cb 0.35 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.50 3bj1 h GLU 125 CO -0.38 0.25 0.10 0.28 -1.00 0.00 0.00 179.01 178.26 3bj1 h VAL 126 N 0.39 1.20 -0.51 3.13 2.07 -1.81 -2.57 116.25 118.15 3bj1 h VAL 126 Ca 0.19 -0.63 -0.04 0.00 0.82 0.00 0.00 66.70 67.05 3bj1 h VAL 126 Cb 0.14 1.04 -0.02 0.00 -1.52 0.00 0.00 31.29 30.93 3bj1 h VAL 126 CO -0.16 0.21 0.17 -0.61 0.02 0.00 0.00 177.57 177.20 3bj1 h GLN 127 N 0.33 0.75 -0.65 1.57 4.15 -0.82 -1.11 115.11 119.33 3bj1 h GLN 127 Ca 0.10 -0.12 0.04 0.00 0.77 0.00 0.00 58.65 59.43 3bj1 h GLN 127 Cb 0.23 -0.13 -0.05 0.00 0.21 0.00 0.00 27.48 27.75 3bj1 h GLN 127 CO -0.00 0.65 0.39 0.00 -1.93 0.00 0.00 178.83 177.93 3bj1 h ALA 128 N 1.45 0.85 -0.36 3.38 0.00 -0.43 0.02 119.26 124.19 3bj1 h ALA 128 Ca 0.17 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.97 3bj1 h ALA 128 Cb 0.20 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 3bj1 h ALA 128 CO -0.01 0.12 -0.18 0.00 0.00 0.00 0.00 179.25 179.17 3bj1 h ALA 129 N 1.30 0.50 -0.75 0.00 0.00 -1.01 -1.75 119.26 117.55 3bj1 h ALA 129 Ca 0.27 -0.36 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 3bj1 h ALA 129 Cb 0.08 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 3bj1 h ALA 129 CO -0.13 0.44 0.38 0.35 0.00 0.00 0.00 179.25 180.29 3bj1 h PHE 130 N 0.54 1.06 -0.13 0.00 3.57 -0.95 -1.91 116.94 119.12 3bj1 h PHE 130 Ca 0.08 -0.04 -0.17 0.00 3.53 0.00 0.00 57.97 61.36 3bj1 h PHE 130 Cb 0.73 -0.33 -0.00 0.00 2.79 0.00 0.00 35.95 39.13 3bj1 h PHE 130 CO 0.06 0.76 -0.65 0.37 -2.23 0.00 0.00 178.31 176.62 3bj1 h GLN 131 N 1.04 0.49 -0.08 1.11 5.75 -0.91 0.14 115.11 122.65 3bj1 h GLN 131 Ca 0.26 -0.35 0.01 0.00 -0.15 0.00 0.00 58.65 58.42 3bj1 h GLN 131 Cb 0.08 0.06 -0.01 0.00 1.07 0.00 0.00 27.48 28.68 3bj1 h GLN 131 CO -0.04 0.97 -0.01 -0.22 -2.65 0.00 0.00 178.83 176.88 3bj1 h LYS 132 N 0.36 0.01 -0.34 1.69 3.64 -1.07 0.92 116.57 121.78 3bj1 h LYS 132 Ca -0.01 -0.00 0.07 0.00 -1.27 0.00 0.00 60.65 59.43 3bj1 h LYS 132 Cb 1.21 -0.00 -0.07 0.00 -0.41 0.00 0.00 32.23 32.96 3bj1 h LYS 132 CO 0.12 0.01 -0.10 0.35 -2.27 0.00 0.00 179.45 177.55 3bj1 h PHE 133 N 0.01 -0.22 -0.12 1.91 3.57 -1.09 -1.74 116.94 119.25 3bj1 h PHE 133 Ca 0.04 0.03 -0.07 0.00 3.53 0.00 0.00 57.97 61.50 3bj1 h PHE 133 Cb 0.05 0.15 -0.01 0.00 2.79 0.00 0.00 35.95 38.93 3bj1 h PHE 133 CO -0.13 -0.16 -0.24 -0.07 -2.23 0.00 0.00 178.31 175.47 3bj1 h LEU 134 N -0.02 0.21 -0.81 0.59 3.38 -0.67 -1.22 115.31 116.77 3bj1 h LEU 134 Ca 0.16 -0.06 -0.08 0.00 0.09 0.00 0.00 57.88 57.99 3bj1 h LEU 134 Cb 0.27 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 3bj1 h LEU 134 CO -0.36 0.46 -0.01 0.28 0.09 0.00 0.00 178.44 178.90 3bj1 h SER 135 N 0.20 0.85 -0.26 -0.43 0.02 -0.30 0.12 113.55 113.75 3bj1 h SER 135 Ca 0.03 -0.22 -0.07 0.00 -0.84 0.00 0.00 61.79 60.69 3bj1 h SER 135 Cb 0.54 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.85 3bj1 h SER 135 CO 0.04 0.92 -0.11 0.58 -1.14 0.00 0.00 176.83 177.12 3bj1 h VAL 136 N 0.81 1.30 -0.26 2.27 2.07 -0.92 -1.44 116.25 120.08 3bj1 h VAL 136 Ca 0.15 -1.18 0.00 0.00 0.82 0.00 0.00 66.70 66.49 3bj1 h VAL 136 Cb 0.50 1.52 -0.01 0.00 -1.52 0.00 0.00 31.29 31.78 3bj1 h VAL 136 CO 0.03 0.37 0.17 0.58 0.02 0.00 0.00 177.57 178.73 3bj1 h VAL 137 N 0.27 1.07 -0.44 2.57 2.07 -1.06 -0.45 116.25 120.28 3bj1 h VAL 137 Ca 0.06 -0.13 -0.12 0.00 0.82 0.00 0.00 66.70 67.33 3bj1 h VAL 137 Cb 0.61 0.70 -0.01 0.00 -1.52 0.00 0.00 31.29 31.07 3bj1 h VAL 137 CO 0.04 0.07 -0.20 0.58 0.02 0.00 0.00 177.57 178.07 3bj1 h VAL 138 N 0.34 1.27 -0.79 2.57 2.07 -0.75 -0.09 116.25 120.87 3bj1 h VAL 138 Ca 0.09 -1.34 -0.02 0.00 0.82 0.00 0.00 66.70 66.25 3bj1 h VAL 138 Cb -0.03 1.15 -0.04 0.00 -1.52 0.00 0.00 31.29 30.85 3bj1 h VAL 138 CO -0.02 0.45 0.40 -1.28 0.02 0.00 0.00 177.57 177.15 3bj1 h SER 139 N 0.76 1.00 0.96 0.57 0.87 -1.08 -1.81 113.55 114.81 3bj1 h SER 139 Ca 0.11 -0.10 -0.07 0.00 -1.23 0.00 0.00 61.79 60.49 3bj1 h SER 139 Cb 0.74 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 62.43 3bj1 h SER 139 CO 0.06 0.83 -0.35 0.00 -0.53 0.00 0.00 176.83 176.83 3bj1 h ALA 140 N 1.33 0.96 0.00 6.23 0.00 -0.53 -3.30 119.26 123.95 3bj1 h ALA 140 Ca 0.28 -0.32 -0.23 0.00 0.00 0.00 0.00 54.91 54.64 3bj1 h ALA 140 Cb 0.07 -0.06 -0.04 0.00 0.00 0.00 0.00 17.79 17.77 3bj1 h ALA 140 CO -0.04 0.44 -1.31 1.25 0.00 0.00 0.00 179.25 179.58 3bj1 h LEU 141 N 0.00 0.00-10.30 0.00 5.85 -0.58 -3.41 115.31 106.88 3bj1 h LEU 141 Ca -0.00 0.00 -0.45 0.00 0.84 0.00 0.00 57.88 58.26 3bj1 h LEU 141 Cb 0.92 0.00 0.17 0.00 0.37 0.00 0.00 40.66 42.13 3bj1 h LEU 141 CO 0.05 0.91 0.15 -0.83 -0.34 0.00 0.00 178.44 178.38 3bj1 s GLY 142 N -4.87 1.57 0.24 3.75 0.00 -0.72 -4.19 107.32 103.09 3bj1 s GLY 142 Ca -0.02 -0.24 -0.31 0.00 0.00 0.00 0.00 44.72 44.15 3bj1 s GLY 142 CO 0.82 0.38 1.45 1.17 0.00 0.00 0.00 173.10 176.92 3bj1 n LYS 143 N -4.35 2.13 -3.62 2.90 4.81 -1.26 -4.85 118.16 113.91 3bj1 n LYS 143 Ca 0.05 0.76 -0.37 0.00 -0.87 0.00 0.00 58.31 57.88 3bj1 n LYS 143 Cb 0.56 -2.44 -0.09 0.00 0.02 0.00 0.00 35.03 33.07 3bj1 n LYS 143 CO 0.00 0.00 0.00 -0.65 1.17 0.00 0.00 177.40 177.92 3bj1 s GLN 144 N -0.25 4.08 0.00 1.64 -1.52 -1.26 -4.94 119.66 117.41 3bj1 s GLN 144 Ca 0.69 -0.21 0.17 0.00 -1.95 0.00 0.00 55.36 54.05 3bj1 s GLN 144 Cb -0.63 -3.54 -0.03 0.00 -0.22 0.00 0.00 33.01 28.58 3bj1 s GLN 144 CO 0.48 0.04 0.84 0.66 -0.25 0.00 0.00 175.29 177.06 3bj1 n TYR 145 N 4.35 0.00 -0.90 0.91 4.01 -1.26 -5.15 117.16 119.11 3bj1 n TYR 145 Ca -0.14 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.60 3bj1 n TYR 145 Cb 0.52 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.55 3bj1 n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12