#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bj3 s VAL 2 N 0.00 4.18 0.09 1.55 0.11 -1.26 -5.03 120.40 120.05 3bj3 s VAL 2 Ca 0.00 -0.95 -0.30 0.00 -2.93 0.00 0.00 61.98 57.80 3bj3 s VAL 2 Cb 0.00 -3.33 -0.06 0.00 -1.53 0.00 0.00 36.38 31.47 3bj3 s VAL 2 CO 0.00 -0.18 1.02 0.26 -3.33 0.00 0.00 175.10 172.88 3bj3 s TRP 3 N 1.48 3.68 0.69 1.54 0.52 -1.26 -5.05 118.94 120.55 3bj3 s TRP 3 Ca 0.00 1.67 -0.11 0.00 0.02 0.00 0.00 56.10 57.68 3bj3 s TRP 3 Cb -0.19 -3.16 0.00 0.00 -1.15 0.00 0.00 33.47 28.97 3bj3 s TRP 3 CO 0.05 -0.20 1.08 0.95 0.02 0.00 0.00 176.95 178.85 3bj3 s THR 4 N 0.31 3.76 0.21 2.01 -4.23 -1.26 -4.92 115.64 111.52 3bj3 s THR 4 Ca 0.50 0.57 -0.09 0.00 -1.18 0.00 0.00 61.69 61.49 3bj3 s THR 4 Cb -0.25 -3.55 0.15 0.00 1.34 0.00 0.00 72.50 70.19 3bj3 s THR 4 CO 0.30 -0.75 1.81 0.44 -0.54 0.00 0.00 174.62 175.89 3bj3 h ASP 5 N -0.59 1.00 -0.81 3.99 3.45 -1.99 -1.83 116.42 119.64 3bj3 h ASP 5 Ca -0.45 -0.12 0.07 0.00 0.43 0.00 0.00 57.03 56.96 3bj3 h ASP 5 Cb 1.24 -0.26 -0.06 0.00 -0.56 0.00 0.00 39.33 39.69 3bj3 h ASP 5 CO 0.63 0.84 0.48 0.15 -1.57 0.00 0.00 179.24 179.77 3bj3 h PHE 6 N 1.09 0.89 -0.17 4.55 3.04 -1.99 -0.89 116.94 123.46 3bj3 h PHE 6 Ca 0.27 0.03 -0.03 0.00 3.98 0.00 0.00 57.97 62.22 3bj3 h PHE 6 Cb 0.09 -0.28 -0.01 0.00 2.56 0.00 0.00 35.95 38.31 3bj3 h PHE 6 CO 0.01 0.44 -0.00 0.93 -2.02 0.00 0.00 178.31 177.66 3bj3 h GLU 7 N 0.87 0.30 -0.12 1.11 5.08 -1.73 -0.14 114.58 119.95 3bj3 h GLU 7 Ca 0.36 -0.10 0.03 0.00 -1.00 0.00 0.00 59.36 58.65 3bj3 h GLU 7 Cb 0.20 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.40 3bj3 h GLU 7 CO -0.19 0.52 -0.06 0.00 -1.00 0.00 0.00 179.01 178.28 3bj3 h ARG 8 N 0.04 -0.05 -0.66 2.33 3.08 -1.25 -0.96 114.38 116.91 3bj3 h ARG 8 Ca 0.05 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.08 3bj3 h ARG 8 Cb 0.38 0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.42 3bj3 h ARG 8 CO 0.01 -0.04 0.34 0.00 -1.07 0.00 0.00 179.97 179.22 3bj3 h ALA 9 N 1.05 0.85 0.22 0.04 0.00 -1.10 -2.03 119.26 118.29 3bj3 h ALA 9 Ca 0.07 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 3bj3 h ALA 9 Cb 0.16 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.69 3bj3 h ALA 9 CO -0.15 0.38 -0.11 1.15 0.00 0.00 0.00 179.25 180.52 3bj3 h THR 10 N 0.91 0.84 -0.33 0.00 2.02 -0.83 -0.06 112.91 115.45 3bj3 h THR 10 Ca 0.23 -0.37 0.06 0.00 0.77 0.00 0.00 66.41 67.09 3bj3 h THR 10 Cb 0.07 1.06 -0.05 0.00 -1.74 0.00 0.00 68.15 67.49 3bj3 h THR 10 CO -0.03 0.08 0.00 0.40 0.37 0.00 0.00 175.52 176.34 3bj3 h ILE 11 N -0.49 0.76 -0.35 3.11 1.08 -1.17 0.14 117.51 120.59 3bj3 h ILE 11 Ca -0.03 -0.03 0.06 0.00 -0.39 0.00 0.00 64.86 64.47 3bj3 h ILE 11 Cb 0.37 0.66 -0.06 0.00 -3.07 0.00 0.00 36.82 34.72 3bj3 h ILE 11 CO 0.05 0.02 0.00 0.00 -0.69 0.00 0.00 178.15 177.53 3bj3 h ALA 12 N 1.28 0.32 0.00 1.87 0.00 -1.26 -2.52 119.26 118.96 3bj3 h ALA 12 Ca 0.16 0.10 -0.08 0.00 0.00 0.00 0.00 54.91 55.09 3bj3 h ALA 12 Cb 0.21 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 3bj3 h ALA 12 CO -0.26 -0.40 -0.37 0.38 0.00 0.00 0.00 179.25 178.60 3bj3 h ASP 13 N 0.10 0.00 0.38 0.00 3.04 -0.29 -1.82 116.42 117.83 3bj3 h ASP 13 Ca 0.17 0.00 -0.01 0.00 -3.24 0.00 0.00 57.03 53.95 3bj3 h ASP 13 Cb 0.24 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 38.52 3bj3 h ASP 13 CO -0.29 0.37 -0.24 0.40 -2.04 0.00 0.00 179.24 177.44 3bj3 h ILE 14 N 0.00 0.50 0.00 4.15 2.04 -0.61 -2.85 117.51 120.74 3bj3 h ILE 14 Ca -0.00 0.00 -0.04 0.00 1.00 0.00 0.00 64.86 65.81 3bj3 h ILE 14 Cb 1.05 0.50 -0.01 0.00 -0.74 0.00 0.00 36.82 37.63 3bj3 h ILE 14 CO 0.05 0.00 -0.20 -0.26 0.00 0.00 0.00 178.15 177.74 3bj3 h PHE 15 N -0.59 0.00 0.00 1.37 -1.00 -1.30 -0.70 116.94 114.72 3bj3 h PHE 15 Ca -0.04 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.74 3bj3 h PHE 15 Cb 0.49 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.05 3bj3 h PHE 15 CO -0.10 0.20 0.00 0.66 -1.61 0.00 0.00 178.31 177.46 3bj3 h SER 16 N 0.00 0.00 0.66 2.17 4.64 -1.25 -2.95 113.55 116.81 3bj3 h SER 16 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3bj3 h SER 16 Cb 0.45 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.54 3bj3 h SER 16 CO 0.03 0.00 -1.02 0.29 -0.87 0.00 0.00 176.83 175.25 3bj3 n LYS 17 N -2.36 0.42 -3.22 4.77 5.02 -0.28 -4.93 118.16 117.57 3bj3 n LYS 17 Ca 0.03 0.04 -0.39 0.00 -2.02 0.00 0.00 58.31 55.97 3bj3 n LYS 17 Cb 0.33 -1.68 -0.06 0.00 -0.02 0.00 0.00 35.03 33.61 3bj3 n LYS 17 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3bj3 s LEU 18 N -4.48 4.34 -0.41 -0.35 1.43 -1.12 -5.04 118.68 113.06 3bj3 s LEU 18 Ca 0.02 1.02 -0.25 0.00 -1.03 0.00 0.00 54.13 53.90 3bj3 s LEU 18 Cb 0.13 -2.86 0.02 0.00 0.03 0.00 0.00 46.19 43.51 3bj3 s LEU 18 CO 0.79 0.02 0.87 -0.62 0.23 0.00 0.00 176.35 177.64 3bj3 s ASP 19 N 0.33 6.55 0.39 2.29 -1.08 -1.26 -4.94 116.67 118.95 3bj3 s ASP 19 Ca 0.30 0.28 0.06 0.00 -0.52 0.00 0.00 52.55 52.67 3bj3 s ASP 19 Cb -0.17 -2.43 0.80 0.00 -1.46 0.00 0.00 42.92 39.66 3bj3 s ASP 19 CO 0.15 -0.89 2.03 1.88 0.52 0.00 0.00 175.17 178.86 3bj3 h TYR 20 N 8.74 0.56 0.03 -5.34 0.99 -1.95 0.20 116.97 120.20 3bj3 h TYR 20 Ca -0.24 0.01 -0.00 0.00 2.00 0.00 0.00 58.73 60.49 3bj3 h TYR 20 Cb 1.08 -0.19 0.00 0.00 1.00 0.00 0.00 36.73 38.62 3bj3 h TYR 20 CO 0.83 0.38 -0.01 1.49 -0.00 0.00 0.00 178.16 180.84 3bj3 h GLU 21 N 0.60 -0.04 0.31 4.88 4.81 -1.92 -0.32 114.58 122.91 3bj3 h GLU 21 Ca 0.16 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.38 3bj3 h GLU 21 Cb -0.03 0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.36 3bj3 h GLU 21 CO -0.03 0.47 -0.15 0.00 -0.73 0.00 0.00 179.01 178.57 3bj3 h ALA 22 N 0.36 -0.42 -0.38 2.92 0.00 -1.74 -0.11 119.26 119.90 3bj3 h ALA 22 Ca -0.00 -0.12 -0.11 0.00 0.00 0.00 0.00 54.91 54.67 3bj3 h ALA 22 Cb 0.53 0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 3bj3 h ALA 22 CO 0.01 -0.69 -0.21 0.28 0.00 0.00 0.00 179.25 178.63 3bj3 h VAL 23 N -0.50 1.28 -0.36 0.00 2.07 -0.76 -1.94 116.25 116.04 3bj3 h VAL 23 Ca -0.04 -1.35 -0.05 0.00 0.82 0.00 0.00 66.70 66.08 3bj3 h VAL 23 Cb 0.37 1.33 -0.01 0.00 -1.52 0.00 0.00 31.29 31.46 3bj3 h VAL 23 CO 0.07 0.45 0.04 1.23 0.02 0.00 0.00 177.57 179.38 3bj3 h GLY 24 N 0.61 0.67 1.01 2.17 0.00 -1.06 -0.33 103.07 106.14 3bj3 h GLY 24 Ca 0.08 -0.46 -0.00 0.00 0.00 0.00 0.00 47.33 46.95 3bj3 h GLY 24 CO 0.06 0.43 0.52 -1.33 0.00 0.00 0.00 176.54 176.21 3bj3 h GLY 25 N 0.45 1.22 1.23 4.60 0.00 -1.01 -2.58 103.07 106.98 3bj3 h GLY 25 Ca 0.11 -0.50 -0.20 0.00 0.00 0.00 0.00 47.33 46.74 3bj3 h GLY 25 CO 0.01 0.48 -0.68 0.00 0.00 0.00 0.00 176.54 176.35 3bj3 h ALA 26 N 1.28 0.42 -0.19 3.60 0.00 -1.19 -1.92 119.26 121.25 3bj3 h ALA 26 Ca 0.30 -0.57 -0.00 0.00 0.00 0.00 0.00 54.91 54.65 3bj3 h ALA 26 Cb -0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 3bj3 h ALA 26 CO -0.06 0.69 0.12 1.15 0.00 0.00 0.00 179.25 181.15 3bj3 h THR 27 N 0.56 1.08 -0.12 0.00 2.02 -1.00 0.02 112.91 115.46 3bj3 h THR 27 Ca -0.02 -0.18 -0.06 0.00 0.77 0.00 0.00 66.41 66.91 3bj3 h THR 27 Cb 1.30 0.86 -0.00 0.00 -1.74 0.00 0.00 68.15 68.56 3bj3 h THR 27 CO 0.14 0.07 -0.16 0.25 0.37 0.00 0.00 175.52 176.20 3bj3 h LEU 28 N 0.23 0.34 -0.61 2.58 5.85 -1.46 -0.69 115.31 121.55 3bj3 h LEU 28 Ca 0.07 -0.51 0.12 0.00 0.84 0.00 0.00 57.88 58.39 3bj3 h LEU 28 Cb 0.02 -0.10 -0.09 0.00 0.37 0.00 0.00 40.66 40.86 3bj3 h LEU 28 CO -0.01 0.79 0.13 0.00 -0.34 0.00 0.00 178.44 179.01 3bj3 h ALA 29 N 0.56 0.73 -0.68 1.25 0.00 -1.38 -0.69 119.26 119.05 3bj3 h ALA 29 Ca 0.01 0.13 0.03 0.00 0.00 0.00 0.00 54.91 55.09 3bj3 h ALA 29 Cb 0.71 0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.63 3bj3 h ALA 29 CO 0.04 -0.31 0.42 -0.09 0.00 0.00 0.00 179.25 179.31 3bj3 h ARG 30 N 0.26 0.79 -0.51 0.00 9.65 -0.83 -1.18 114.38 122.57 3bj3 h ARG 30 Ca 0.32 -0.05 -0.09 0.00 -1.10 0.00 0.00 59.98 59.06 3bj3 h ARG 30 Cb 0.48 -0.18 -0.02 0.00 -1.39 0.00 0.00 29.97 28.87 3bj3 h ARG 30 CO -0.41 0.52 -0.04 0.00 2.80 0.00 0.00 179.97 182.84 3bj3 h LEU 32 N 0.82 0.00 0.00 0.00 3.38 -0.78 -1.51 115.31 117.22 3bj3 h LEU 32 Ca 0.15 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 58.05 3bj3 h LEU 32 Cb 0.55 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.29 3bj3 h LEU 32 CO 0.03 0.30 -0.42 0.40 0.09 0.00 0.00 178.44 178.84 3bj3 h ILE 33 N 0.00 1.01 -0.14 1.22 2.04 -1.07 -3.25 117.51 117.32 3bj3 h ILE 33 Ca -0.00 -1.90 -0.13 0.00 1.00 0.00 0.00 64.86 63.83 3bj3 h ILE 33 Cb 1.04 2.04 -0.01 0.00 -0.74 0.00 0.00 36.82 39.15 3bj3 h ILE 33 CO 0.04 0.34 -0.46 0.58 0.00 0.00 0.00 178.15 178.65 3bj3 h VAL 34 N -1.00 1.32 -2.28 1.67 2.07 -0.75 -3.36 116.25 113.92 3bj3 h VAL 34 Ca -0.10 -1.65 -0.59 0.00 0.82 0.00 0.00 66.70 65.18 3bj3 h VAL 34 Cb 0.85 1.72 -0.41 0.00 -1.52 0.00 0.00 31.29 31.93 3bj3 h VAL 34 CO -0.06 0.50 -0.79 -1.22 0.02 0.00 0.00 177.57 176.02 3bj3 n TYR 35 N -3.99 1.91 0.22 1.57 4.01 -0.57 -5.01 117.16 115.30 3bj3 n TYR 35 Ca -0.02 -3.91 0.14 0.00 -0.16 0.00 0.00 57.90 53.95 3bj3 n TYR 35 Cb 0.53 -0.42 0.76 0.00 -0.31 0.00 0.00 39.34 39.89 3bj3 n TYR 35 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 3bj3 h PRO 36 N 4.45 0.00 0.00 -0.72 0.11 -1.71 -1.77 132.00 132.36 3bj3 h PRO 36 Ca 0.16 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 66.18 3bj3 h PRO 36 Cb 0.77 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.86 3bj3 h PRO 36 CO 0.66 0.00 -0.41 0.11 -0.21 0.00 0.00 178.00 178.15 3bj3 h TRP 37 N 0.00 0.00 -0.49 0.65 0.09 -1.91 -2.75 115.95 111.55 3bj3 h TRP 37 Ca 0.00 0.00 0.14 0.00 0.09 0.00 0.00 58.89 59.12 3bj3 h TRP 37 Cb 0.02 0.00 -0.02 0.00 0.08 0.00 0.00 29.16 29.24 3bj3 h TRP 37 CO 0.00 0.41 0.46 1.79 0.09 0.00 0.00 178.44 181.19 3bj3 h THR 38 N 0.00 0.45 -1.02 0.12 1.35 -1.63 -0.53 112.91 111.65 3bj3 h THR 38 Ca -0.00 0.00 0.25 0.00 -0.55 0.00 0.00 66.41 66.10 3bj3 h THR 38 Cb 0.74 0.65 -0.10 0.00 -1.73 0.00 0.00 68.15 67.71 3bj3 h THR 38 CO 0.05 0.00 0.65 1.56 -0.25 0.00 0.00 175.52 177.53 3bj3 h GLN 39 N 0.00 0.45 0.00 4.72 4.20 -1.71 -2.18 115.11 120.60 3bj3 h GLN 39 Ca 0.23 -0.03 -0.00 0.00 0.06 0.00 0.00 58.65 58.91 3bj3 h GLN 39 Cb 1.15 -0.10 -0.00 0.00 0.30 0.00 0.00 27.48 28.83 3bj3 h GLN 39 CO -0.00 0.30 -0.01 -0.09 -0.67 0.00 0.00 178.83 178.36 3bj3 h ARG 40 N 0.47 0.00 0.00 1.46 2.43 -1.31 -0.41 114.38 117.02 3bj3 h ARG 40 Ca 0.59 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.72 3bj3 h ARG 40 Cb 1.36 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.90 3bj3 h ARG 40 CO -0.32 0.01 -0.18 1.88 -1.51 0.00 0.00 179.97 179.86 3bj3 h TYR 41 N 0.00 0.00 -0.67 2.20 0.05 -1.59 -3.17 116.97 113.79 3bj3 h TYR 41 Ca -0.00 0.00 -0.46 0.00 0.05 0.00 0.00 58.73 58.32 3bj3 h TYR 41 Cb 0.04 0.00 -0.30 0.00 1.01 0.00 0.00 36.73 37.48 3bj3 h TYR 41 CO 0.00 0.18 -0.24 1.19 -1.05 0.00 0.00 178.16 178.23 3bj3 n PHE 42 N -3.21 2.30 -0.07 4.88 3.72 -0.17 -4.86 117.46 120.05 3bj3 n PHE 42 Ca 0.02 -2.21 0.25 0.00 -0.05 0.00 0.00 57.45 55.46 3bj3 n PHE 42 Cb 0.51 -0.62 0.71 0.00 -0.94 0.00 0.00 39.48 39.14 3bj3 n PHE 42 CO 0.00 0.00 0.00 0.78 -0.05 0.00 0.00 176.76 177.49 3bj3 h GLY 43 N 1.78 0.00 -4.34 1.37 0.00 -1.52 -1.46 103.07 98.91 3bj3 h GLY 43 Ca 0.37 0.00 -0.60 0.00 0.00 0.00 0.00 47.33 47.10 3bj3 h GLY 43 CO 0.81 0.00 0.74 0.70 0.00 0.00 0.00 176.54 178.80 3bj3 n ASN 44 N -3.91 7.16 0.00 0.19 3.02 -1.26 -4.43 115.26 116.03 3bj3 n ASN 44 Ca 0.14 -3.54 0.00 0.00 -0.03 0.00 0.00 54.58 51.15 3bj3 n ASN 44 Cb 0.87 -1.08 0.00 0.00 -0.61 0.00 0.00 39.78 38.96 3bj3 n ASN 44 CO 0.00 0.00 0.00 0.49 -2.62 0.00 0.00 177.26 175.13 3bj3 n PHE 45 N -0.17 0.00 0.00 3.10 3.01 -0.55 -5.13 117.46 117.73 3bj3 n PHE 45 Ca 0.51 -0.03 0.00 0.00 1.01 0.00 0.00 57.45 58.95 3bj3 n PHE 45 Cb 0.49 -0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.96 3bj3 n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3bj3 n GLY 46 N -0.03 0.21 3.57 1.37 0.00 -1.26 -4.68 105.19 104.37 3bj3 n GLY 46 Ca 0.00 -1.84 -0.41 0.00 0.00 0.00 0.00 46.02 43.77 3bj3 n GLY 46 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3bj3 s ASN 47 N -4.00 5.92 -0.15 1.61 2.47 -1.26 -4.79 114.94 114.74 3bj3 s ASN 47 Ca 0.00 0.26 0.17 0.00 0.42 0.00 0.00 52.86 53.71 3bj3 s ASN 47 Cb 0.00 -2.54 0.34 0.00 -1.45 0.00 0.00 41.25 37.59 3bj3 s ASN 47 CO 0.00 -1.88 1.19 0.18 -3.72 0.00 0.00 177.10 172.87 3bj3 n LEU 48 N 10.32 2.56 0.04 3.21 4.77 -1.26 -3.65 117.00 132.98 3bj3 n LEU 48 Ca 0.14 -3.26 0.13 0.00 -0.03 0.00 0.00 56.01 52.98 3bj3 n LEU 48 Cb 0.50 -0.46 0.38 0.00 -2.33 0.00 0.00 43.42 41.51 3bj3 n LEU 48 CO 0.71 0.86 0.69 0.00 -1.33 0.00 0.00 177.39 178.31 3bj3 n TYR 49 N -1.31 0.35 -3.86 -1.77 4.19 -1.26 -4.85 117.16 108.64 3bj3 n TYR 49 Ca 0.17 0.10 -0.11 0.00 3.31 0.00 0.00 57.90 61.38 3bj3 n TYR 49 Cb 0.67 -0.58 -0.09 0.00 0.49 0.00 0.00 39.34 39.83 3bj3 n TYR 49 CO 0.00 0.00 0.00 1.21 0.91 0.00 0.00 176.86 178.98 3bj3 s ASN 50 N -3.65 0.04 0.39 2.98 2.47 -1.26 -5.05 114.94 110.87 3bj3 s ASN 50 Ca 0.11 -0.32 0.07 0.00 0.42 0.00 0.00 52.86 53.13 3bj3 s ASN 50 Cb 0.16 0.25 0.80 0.00 -1.45 0.00 0.00 41.25 41.01 3bj3 s ASN 50 CO 0.63 -0.48 2.01 0.00 -3.72 0.00 0.00 177.10 175.54 3bj3 h ALA 51 N 3.78 1.71 -0.01 1.71 0.00 -1.97 -1.35 119.26 123.13 3bj3 h ALA 51 Ca -0.32 -0.03 -0.16 0.00 0.00 0.00 0.00 54.91 54.41 3bj3 h ALA 51 Cb 1.19 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.78 3bj3 h ALA 51 CO 0.46 0.22 -0.72 0.00 0.00 0.00 0.00 179.25 179.21 3bj3 h ALA 52 N 1.67 0.77 -0.32 0.00 0.00 -1.98 -1.49 119.26 117.91 3bj3 h ALA 52 Ca 0.23 -0.64 -0.05 0.00 0.00 0.00 0.00 54.91 54.45 3bj3 h ALA 52 Cb 0.10 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 3bj3 h ALA 52 CO -0.06 0.86 0.01 0.00 0.00 0.00 0.00 179.25 180.06 3bj3 h ALA 53 N 1.21 0.43 0.17 0.00 0.00 -1.74 -2.89 119.26 116.43 3bj3 h ALA 53 Ca -0.01 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 3bj3 h ALA 53 Cb 1.27 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.95 3bj3 h ALA 53 CO 0.10 0.17 -0.08 0.82 0.00 0.00 0.00 179.25 180.26 3bj3 h ILE 54 N 0.36 0.92 -0.91 0.00 2.04 -1.19 -2.13 117.51 116.62 3bj3 h ILE 54 Ca 0.09 -0.40 0.25 0.00 1.00 0.00 0.00 64.86 65.80 3bj3 h ILE 54 Cb 0.42 1.17 -0.15 0.00 -0.74 0.00 0.00 36.82 37.52 3bj3 h ILE 54 CO 0.01 0.09 0.26 0.24 0.00 0.00 0.00 178.15 178.76 3bj3 h MET 55 N -0.42 0.18 -0.33 2.37 2.86 -1.36 -2.39 114.93 115.86 3bj3 h MET 55 Ca -0.02 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.61 3bj3 h MET 55 Cb 0.33 -0.04 0.00 0.00 0.06 0.00 0.00 31.60 31.94 3bj3 h MET 55 CO 0.04 0.12 0.00 0.41 1.06 0.00 0.00 176.91 178.54 3bj3 n GLY 56 N -1.38 1.52 3.67 8.32 0.00 -1.09 -4.94 105.19 111.30 3bj3 n GLY 56 Ca 0.23 -0.71 -0.43 0.00 0.00 0.00 0.00 46.02 45.11 3bj3 n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3bj3 s ASN 57 N -1.56 7.09 0.43 1.61 3.84 -0.81 -4.94 114.94 120.60 3bj3 s ASN 57 Ca 0.37 1.60 0.25 0.00 0.21 0.00 0.00 52.86 55.29 3bj3 s ASN 57 Cb 0.22 -2.55 0.53 0.00 -0.55 0.00 0.00 41.25 38.90 3bj3 s ASN 57 CO 0.31 -0.61 1.68 1.55 -2.79 0.00 0.00 177.10 177.24 3bj3 h PRO 58 N 7.52 0.00 -0.39 0.43 0.13 -1.91 -3.01 132.00 134.77 3bj3 h PRO 58 Ca -0.28 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.80 3bj3 h PRO 58 Cb 1.12 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.23 3bj3 h PRO 58 CO 0.92 0.00 0.05 0.52 -0.23 0.00 0.00 178.00 179.26 3bj3 h MET 59 N 0.00 0.65 -0.80 0.86 2.86 -1.92 -0.37 114.93 116.21 3bj3 h MET 59 Ca 0.00 -0.18 -0.03 0.00 -2.06 0.00 0.00 59.70 57.43 3bj3 h MET 59 Cb 0.90 -0.07 -0.04 0.00 0.06 0.00 0.00 31.60 32.45 3bj3 h MET 59 CO 0.00 0.71 0.39 0.82 1.06 0.00 0.00 176.91 179.89 3bj3 h ILE 60 N 0.49 1.25 0.31 -1.22 2.04 -1.83 0.13 117.51 118.67 3bj3 h ILE 60 Ca 0.12 -0.68 -0.02 0.00 1.00 0.00 0.00 64.86 65.28 3bj3 h ILE 60 Cb 0.39 0.22 0.00 0.00 -0.74 0.00 0.00 36.82 36.69 3bj3 h ILE 60 CO 0.01 0.29 -0.15 0.00 0.00 0.00 0.00 178.15 178.31 3bj3 h ALA 61 N 1.29 -0.41 -0.38 1.87 0.00 -1.39 0.39 119.26 120.63 3bj3 h ALA 61 Ca 0.28 -0.15 0.08 0.00 0.00 0.00 0.00 54.91 55.11 3bj3 h ALA 61 Cb 0.10 0.16 -0.07 0.00 0.00 0.00 0.00 17.79 17.98 3bj3 h ALA 61 CO -0.04 -0.63 -0.11 -0.22 0.00 0.00 0.00 179.25 178.25 3bj3 h LYS 62 N -0.61 -0.02 -0.10 0.00 3.11 -0.93 -1.79 116.57 116.23 3bj3 h LYS 62 Ca -0.04 0.00 -0.19 0.00 -2.81 0.00 0.00 60.65 57.61 3bj3 h LYS 62 Cb 0.44 0.00 -0.00 0.00 -1.00 0.00 0.00 32.23 31.67 3bj3 h LYS 62 CO 0.07 -0.01 -0.72 1.25 -2.81 0.00 0.00 179.45 177.22 3bj3 h HIS 63 N -0.02 0.63 -0.80 1.91 2.76 -0.62 -2.69 115.15 116.31 3bj3 h HIS 63 Ca 0.19 -0.27 0.13 0.00 -2.20 0.00 0.00 60.37 58.21 3bj3 h HIS 63 Cb 0.30 -0.10 -0.09 0.00 1.55 0.00 0.00 27.41 29.08 3bj3 h HIS 63 CO -0.36 1.04 0.40 0.78 -1.30 0.00 0.00 177.93 178.49 3bj3 h GLY 64 N 1.17 1.26 1.08 5.26 0.00 0.05 -1.03 103.07 110.86 3bj3 h GLY 64 Ca -0.03 -0.24 -0.06 0.00 0.00 0.00 0.00 47.33 47.00 3bj3 h GLY 64 CO 0.13 -0.01 0.23 -0.84 0.00 0.00 0.00 176.54 176.05 3bj3 h THR 65 N 0.61 1.26 -0.51 4.70 2.02 -1.03 -2.50 112.91 117.46 3bj3 h THR 65 Ca 0.42 -0.91 -0.04 0.00 0.77 0.00 0.00 66.41 66.65 3bj3 h THR 65 Cb 0.55 0.45 -0.02 0.00 -1.74 0.00 0.00 68.15 67.39 3bj3 h THR 65 CO -0.33 0.36 0.17 0.74 0.37 0.00 0.00 175.52 176.82 3bj3 h THR 66 N 1.10 1.20 -0.32 3.16 2.02 -0.97 -1.43 112.91 117.68 3bj3 h THR 66 Ca 0.24 -0.67 -0.01 0.00 0.77 0.00 0.00 66.41 66.73 3bj3 h THR 66 Cb 0.31 0.63 -0.01 0.00 -1.74 0.00 0.00 68.15 67.34 3bj3 h THR 66 CO -0.01 0.26 0.15 0.40 0.37 0.00 0.00 175.52 176.69 3bj3 h ILE 67 N 0.74 1.16 -0.64 3.11 2.04 -0.80 -0.85 117.51 122.27 3bj3 h ILE 67 Ca 0.17 -0.46 -0.08 0.00 1.00 0.00 0.00 64.86 65.49 3bj3 h ILE 67 Cb 0.20 0.88 -0.02 0.00 -0.74 0.00 0.00 36.82 37.14 3bj3 h ILE 67 CO -0.01 0.17 0.07 -0.07 0.00 0.00 0.00 178.15 178.30 3bj3 h LEU 68 N 0.38 1.03 -1.11 1.44 -0.00 -1.13 -0.60 115.31 115.33 3bj3 h LEU 68 Ca 0.11 -0.26 -0.06 0.00 -0.00 0.00 0.00 57.88 57.67 3bj3 h LEU 68 Cb 0.13 -0.28 -0.02 0.00 -0.00 0.00 0.00 40.66 40.49 3bj3 h LEU 68 CO -0.01 1.05 -0.03 0.45 -0.00 0.00 0.00 178.44 179.89 3bj3 h HIS 69 N 0.99 0.62 -0.57 1.13 3.86 -1.19 -0.12 115.15 119.87 3bj3 h HIS 69 Ca 0.19 -0.08 -0.07 0.00 -1.16 0.00 0.00 60.37 59.25 3bj3 h HIS 69 Cb 0.48 -0.17 -0.02 0.00 1.06 0.00 0.00 27.41 28.75 3bj3 h HIS 69 CO 0.03 0.62 0.08 0.78 0.86 0.00 0.00 177.93 180.30 3bj3 h GLY 70 N 0.90 1.00 1.02 2.45 0.00 -0.57 -2.56 103.07 105.30 3bj3 h GLY 70 Ca 0.11 -0.64 -0.04 0.00 0.00 0.00 0.00 47.33 46.76 3bj3 h GLY 70 CO 0.02 0.59 0.25 1.41 0.00 0.00 0.00 176.54 178.81 3bj3 h LEU 71 N 0.87 0.92 -1.09 3.11 3.38 -0.72 -2.90 115.31 118.89 3bj3 h LEU 71 Ca 0.18 -0.18 0.13 0.00 0.09 0.00 0.00 57.88 58.10 3bj3 h LEU 71 Cb 0.40 -0.24 -0.08 0.00 0.09 0.00 0.00 40.66 40.83 3bj3 h LEU 71 CO 0.01 0.85 0.61 -0.78 0.09 0.00 0.00 178.44 179.23 3bj3 h ASP 72 N 0.94 0.85 -0.97 -0.43 3.58 -0.73 -0.88 116.42 118.78 3bj3 h ASP 72 Ca 0.22 0.05 0.07 0.00 0.42 0.00 0.00 57.03 57.79 3bj3 h ASP 72 Cb 0.23 -0.12 -0.07 0.00 1.72 0.00 0.00 39.33 41.09 3bj3 h ASP 72 CO -0.02 0.44 0.63 0.03 -2.88 0.00 0.00 179.24 177.44 3bj3 h ARG 73 N 0.90 1.07 -0.22 0.28 3.08 -1.25 0.06 114.38 118.31 3bj3 h ARG 73 Ca 0.49 -0.06 -0.10 0.00 0.07 0.00 0.00 59.98 60.37 3bj3 h ARG 73 Cb 0.57 -0.24 -0.01 0.00 0.08 0.00 0.00 29.97 30.36 3bj3 h ARG 73 CO -0.25 0.71 -0.30 0.00 -1.07 0.00 0.00 179.97 179.06 3bj3 h ALA 74 N 1.48 1.08 -0.47 0.04 0.00 -1.24 -2.69 119.26 117.46 3bj3 h ALA 74 Ca 0.43 -0.36 -0.08 0.00 0.00 0.00 0.00 54.91 54.89 3bj3 h ALA 74 Cb 0.23 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 3bj3 h ALA 74 CO -0.18 0.57 -0.02 0.28 0.00 0.00 0.00 179.25 179.90 3bj3 h VAL 75 N 0.39 1.26 0.00 0.00 2.07 -0.42 -2.36 116.25 117.19 3bj3 h VAL 75 Ca 0.05 -1.10 0.00 0.00 0.82 0.00 0.00 66.70 66.48 3bj3 h VAL 75 Cb 0.72 1.03 0.00 0.00 -1.52 0.00 0.00 31.29 31.52 3bj3 h VAL 75 CO 0.05 0.38 0.00 0.29 0.02 0.00 0.00 177.57 178.31 3bj3 n LYS 76 N -4.33 0.22 -2.61 1.57 4.76 -0.12 -4.02 118.16 113.62 3bj3 n LYS 76 Ca 0.00 0.27 -0.13 0.00 -2.87 0.00 0.00 58.31 55.58 3bj3 n LYS 76 Cb 0.32 -1.80 0.02 0.00 -1.84 0.00 0.00 35.03 31.73 3bj3 n LYS 76 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 3bj3 n ASN 77 N -2.20 2.33 0.29 4.39 3.02 -1.02 -4.97 115.26 117.11 3bj3 n ASN 77 Ca 0.04 -2.95 0.19 0.00 -0.03 0.00 0.00 54.58 51.83 3bj3 n ASN 77 Cb 0.35 -0.51 0.97 0.00 -0.61 0.00 0.00 39.78 39.99 3bj3 n ASN 77 CO 0.00 0.00 0.00 0.24 -2.62 0.00 0.00 177.26 174.88 3bj3 h MET 78 N 2.86 0.00 -0.30 3.52 2.86 -1.57 0.16 114.93 122.46 3bj3 h MET 78 Ca 0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 3bj3 h MET 78 Cb 1.12 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.78 3bj3 h MET 78 CO 0.58 0.00 0.00 -0.25 1.06 0.00 0.00 176.91 178.30 3bj3 n ASP 79 N -3.29 2.97 -2.74 1.22 10.43 -1.26 -4.43 116.55 119.45 3bj3 n ASP 79 Ca -0.01 -1.92 -0.04 0.00 2.57 0.00 0.00 54.79 55.38 3bj3 n ASP 79 Cb 0.24 -0.19 0.06 0.00 1.84 0.00 0.00 41.12 43.07 3bj3 n ASP 79 CO 0.00 0.00 0.00 -3.20 -1.07 0.00 0.00 177.20 172.93 3bj3 n ASN 80 N 1.19 0.77 -0.08 -2.24 5.15 0.55 -4.93 115.26 115.67 3bj3 n ASN 80 Ca 0.18 -2.33 -0.13 0.00 -0.60 0.00 0.00 54.58 51.69 3bj3 n ASN 80 Cb 0.54 -0.19 -0.05 0.00 -0.53 0.00 0.00 39.78 39.54 3bj3 n ASN 80 CO 0.00 0.00 0.00 0.40 1.40 0.00 0.00 177.26 179.06 3bj3 h ILE 81 N 4.10 1.32 0.09 -1.44 2.04 -1.76 -2.29 117.51 119.58 3bj3 h ILE 81 Ca -0.18 -1.41 0.02 0.00 1.00 0.00 0.00 64.86 64.29 3bj3 h ILE 81 Cb 1.25 1.70 -0.03 0.00 -0.74 0.00 0.00 36.82 38.99 3bj3 h ILE 81 CO 0.22 0.44 -0.22 0.50 0.00 0.00 0.00 178.15 179.08 3bj3 h LYS 82 N 0.28 -0.39 -0.55 2.37 3.64 -1.91 -1.31 116.57 118.69 3bj3 h LYS 82 Ca 0.04 0.03 -0.04 0.00 -1.27 0.00 0.00 60.65 59.40 3bj3 h LYS 82 Cb 0.80 0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.69 3bj3 h LYS 82 CO 0.06 -0.26 0.19 0.00 -2.27 0.00 0.00 179.45 177.17 3bj3 h ALA 83 N 0.39 0.72 -0.62 5.00 0.00 -1.97 -2.12 119.26 120.66 3bj3 h ALA 83 Ca 0.03 -0.18 0.08 0.00 0.00 0.00 0.00 54.91 54.84 3bj3 h ALA 83 Cb 0.44 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 17.98 3bj3 h ALA 83 CO -0.14 0.36 0.41 1.15 0.00 0.00 0.00 179.25 181.02 3bj3 h THR 84 N 0.76 0.95 -0.35 0.00 2.02 -1.13 -2.41 112.91 112.75 3bj3 h THR 84 Ca 0.18 -0.18 0.00 0.00 0.77 0.00 0.00 66.41 67.18 3bj3 h THR 84 Cb 0.24 0.38 0.00 0.00 -1.74 0.00 0.00 68.15 67.04 3bj3 h THR 84 CO -0.01 0.10 0.00 -1.22 0.37 0.00 0.00 175.52 174.76 3bj3 n TYR 85 N -4.48 0.45 -0.12 3.16 4.02 -0.52 -4.59 117.16 115.08 3bj3 n TYR 85 Ca 0.09 -0.22 -0.06 0.00 -0.01 0.00 0.00 57.90 57.70 3bj3 n TYR 85 Cb 0.29 0.00 0.01 0.00 -0.02 0.00 0.00 39.34 39.62 3bj3 n TYR 85 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3bj3 h ALA 86 N 4.34 0.04 -0.17 -0.72 0.00 -0.86 0.23 119.26 122.12 3bj3 h ALA 86 Ca 0.00 0.14 -0.10 0.00 0.00 0.00 0.00 54.91 54.95 3bj3 h ALA 86 Cb 0.83 0.54 -0.01 0.00 0.00 0.00 0.00 17.79 19.14 3bj3 h ALA 86 CO 0.00 -0.60 -0.34 0.93 0.00 0.00 0.00 179.25 179.24 3bj3 h GLU 87 N -0.15 0.36 -0.48 0.00 4.39 -1.82 -2.32 114.58 114.55 3bj3 h GLU 87 Ca 0.20 -0.15 -0.07 0.00 0.34 0.00 0.00 59.36 59.67 3bj3 h GLU 87 Cb 0.46 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 29.08 3bj3 h GLU 87 CO -0.51 0.66 0.01 -0.07 -1.16 0.00 0.00 179.01 177.94 3bj3 h LEU 88 N 0.31 0.83 -0.28 1.33 3.38 -1.65 -0.66 115.31 118.57 3bj3 h LEU 88 Ca 0.04 -0.30 0.04 0.00 0.09 0.00 0.00 57.88 57.75 3bj3 h LEU 88 Cb 0.75 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 41.24 3bj3 h LEU 88 CO 0.06 0.93 0.02 -1.28 0.09 0.00 0.00 178.44 178.26 3bj3 h SER 89 N 0.70 -0.06 -0.04 -0.43 0.87 -0.45 -0.71 113.55 113.43 3bj3 h SER 89 Ca 0.14 0.06 0.03 0.00 -1.23 0.00 0.00 61.79 60.78 3bj3 h SER 89 Cb 0.50 0.09 -0.04 0.00 -0.44 0.00 0.00 62.40 62.51 3bj3 h SER 89 CO 0.02 0.00 -0.18 0.58 -0.53 0.00 0.00 176.83 176.73 3bj3 h VAL 90 N 0.12 0.56 -0.26 2.23 2.07 -1.23 -0.47 116.25 119.26 3bj3 h VAL 90 Ca 0.13 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.72 3bj3 h VAL 90 Cb 0.16 0.56 -0.07 0.00 -1.52 0.00 0.00 31.29 30.41 3bj3 h VAL 90 CO -0.20 0.00 -0.26 0.25 0.02 0.00 0.00 177.57 177.37 3bj3 h LEU 91 N -0.27 -0.85 -0.44 2.57 5.85 -1.00 -0.15 115.31 121.02 3bj3 h LEU 91 Ca 0.07 0.15 -0.17 0.00 0.84 0.00 0.00 57.88 58.77 3bj3 h LEU 91 Cb 0.37 0.40 -0.02 0.00 0.37 0.00 0.00 40.66 41.78 3bj3 h LEU 91 CO -0.20 -0.29 -0.77 0.45 -0.34 0.00 0.00 178.44 177.28 3bj3 h HIS 92 N -0.26 0.19 0.00 1.25 3.86 -0.95 0.32 115.15 119.56 3bj3 h HIS 92 Ca 0.14 -0.10 0.00 0.00 -1.16 0.00 0.00 60.37 59.25 3bj3 h HIS 92 Cb 0.48 -0.03 0.00 0.00 1.06 0.00 0.00 27.41 28.93 3bj3 h HIS 92 CO -0.42 0.85 0.00 0.43 0.86 0.00 0.00 177.93 179.65 3bj3 n SER 93 N -3.70 0.00 -0.12 2.45 7.64 -0.20 -0.39 113.62 119.29 3bj3 n SER 93 Ca -0.02 0.02 -0.05 0.00 1.01 0.00 0.00 58.87 59.83 3bj3 n SER 93 Cb 0.74 -0.30 0.03 0.00 -1.01 0.00 0.00 64.21 63.67 3bj3 n SER 93 CO 0.00 0.00 0.00 -0.08 -3.01 0.00 0.00 175.04 171.95 3bj3 h GLU 94 N 0.00 0.18 0.00 1.43 4.81 -1.23 -1.09 114.58 118.68 3bj3 h GLU 94 Ca 0.00 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.20 3bj3 h GLU 94 Cb 0.00 -0.04 -0.00 0.00 0.63 0.00 0.00 28.75 29.34 3bj3 h GLU 94 CO 0.00 0.12 -0.17 -0.22 -0.73 0.00 0.00 179.01 178.02 3bj3 h LYS 95 N 0.19 0.00 -0.02 1.92 3.64 -1.08 -3.40 116.57 117.82 3bj3 h LYS 95 Ca 0.20 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.58 3bj3 h LYS 95 Cb 0.25 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.07 3bj3 h LYS 95 CO -0.27 0.49 -0.05 1.28 -2.27 0.00 0.00 179.45 178.63 3bj3 n LEU 96 N -4.66 1.98 -4.02 5.20 4.77 0.10 -4.99 117.00 115.37 3bj3 n LEU 96 Ca -0.08 -0.66 -0.38 0.00 -0.03 0.00 0.00 56.01 54.86 3bj3 n LEU 96 Cb 0.28 -0.01 0.02 0.00 -2.33 0.00 0.00 43.42 41.37 3bj3 n LEU 96 CO 0.16 0.33 -0.14 1.41 -1.33 0.00 0.00 177.39 177.83 3bj3 n HIS 97 N 0.48 -1.09 -2.86 -1.77 8.25 -0.41 -4.90 115.22 112.93 3bj3 n HIS 97 Ca 0.16 0.03 -0.42 0.00 -0.26 0.00 0.00 57.72 57.23 3bj3 n HIS 97 Cb 0.44 -2.19 -0.04 0.00 1.12 0.00 0.00 29.99 29.32 3bj3 n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3bj3 s VAL 98 N -3.83 4.75 0.08 1.59 1.01 0.47 -5.00 120.40 119.48 3bj3 s VAL 98 Ca 0.40 1.44 -0.33 0.00 0.00 0.00 0.00 61.98 63.49 3bj3 s VAL 98 Cb -0.22 -4.20 -0.12 0.00 0.00 0.00 0.00 36.38 31.84 3bj3 s VAL 98 CO 0.78 -0.24 1.74 -0.67 0.00 0.00 0.00 175.10 176.72 3bj3 n ASP 99 N 6.27 3.49 0.24 3.32 -0.08 -1.26 -4.77 116.55 123.76 3bj3 n ASP 99 Ca 0.06 1.02 0.18 0.00 -1.51 0.00 0.00 54.79 54.54 3bj3 n ASP 99 Cb 0.48 -1.45 0.88 0.00 2.34 0.00 0.00 41.12 43.36 3bj3 n ASP 99 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 3bj3 h PRO 100 N 7.60 0.00 -0.44 -0.67 0.13 -1.96 -2.18 132.00 134.47 3bj3 h PRO 100 Ca -0.46 0.00 0.12 0.00 -0.87 0.00 0.00 66.00 64.79 3bj3 h PRO 100 Cb 1.25 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.36 3bj3 h PRO 100 CO 0.92 0.00 0.31 -0.44 -0.23 0.00 0.00 178.00 178.57 3bj3 h ASP 101 N 0.00 0.04 0.43 1.44 3.32 -2.02 -2.56 116.42 117.08 3bj3 h ASP 101 Ca 0.07 0.00 -0.10 0.00 0.02 0.00 0.00 57.03 57.02 3bj3 h ASP 101 Cb 0.46 -0.01 -0.01 0.00 0.22 0.00 0.00 39.33 39.99 3bj3 h ASP 101 CO -0.00 0.02 -0.47 0.78 -1.72 0.00 0.00 179.24 177.85 3bj3 h ASN 102 N 0.04 0.05 -0.89 6.45 2.35 -1.76 -2.31 115.58 119.51 3bj3 h ASN 102 Ca 0.21 -0.02 0.06 0.00 -0.55 0.00 0.00 56.30 56.00 3bj3 h ASN 102 Cb 0.78 -0.01 -0.06 0.00 0.05 0.00 0.00 38.32 39.07 3bj3 h ASN 102 CO -0.01 0.51 0.56 -0.26 -1.65 0.00 0.00 177.43 176.58 3bj3 h PHE 103 N 0.04 1.03 -0.14 1.19 0.04 -1.63 -0.99 116.94 116.47 3bj3 h PHE 103 Ca -0.00 0.03 -0.19 0.00 2.80 0.00 0.00 57.97 60.61 3bj3 h PHE 103 Cb 0.85 -0.33 -0.00 0.00 2.20 0.00 0.00 35.95 38.66 3bj3 h PHE 103 CO 0.00 0.52 -0.67 0.87 -0.60 0.00 0.00 178.31 178.43 3bj3 h LYS 104 N 1.01 0.57 -0.44 1.51 1.57 -1.58 -1.02 116.57 118.19 3bj3 h LYS 104 Ca 0.39 -0.42 -0.02 0.00 -1.87 0.00 0.00 60.65 58.73 3bj3 h LYS 104 Cb 0.18 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.54 3bj3 h LYS 104 CO -0.18 1.04 0.20 -0.07 -0.57 0.00 0.00 179.45 179.88 3bj3 h LEU 105 N 0.41 0.59 -0.29 2.94 3.38 -1.23 -0.15 115.31 120.96 3bj3 h LEU 105 Ca -0.02 -0.14 -0.03 0.00 0.09 0.00 0.00 57.88 57.78 3bj3 h LEU 105 Cb 1.25 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.84 3bj3 h LEU 105 CO 0.13 0.57 0.07 0.25 0.09 0.00 0.00 178.44 179.55 3bj3 h LEU 106 N 0.57 0.43 -0.74 1.67 7.12 -1.19 -1.95 115.31 121.23 3bj3 h LEU 106 Ca 0.15 -0.23 0.11 0.00 0.13 0.00 0.00 57.88 58.05 3bj3 h LEU 106 Cb 0.15 -0.11 -0.08 0.00 -0.53 0.00 0.00 40.66 40.08 3bj3 h LEU 106 CO -0.02 0.55 0.36 0.28 -0.13 0.00 0.00 178.44 179.48 3bj3 h SER 107 N 0.30 0.44 -0.20 1.25 0.02 -1.01 -0.31 113.55 114.04 3bj3 h SER 107 Ca 0.09 0.07 -0.08 0.00 -0.84 0.00 0.00 61.79 61.04 3bj3 h SER 107 Cb 0.28 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.81 3bj3 h SER 107 CO 0.00 0.23 -0.12 0.44 -1.14 0.00 0.00 176.83 176.24 3bj3 h ASP 108 N 0.58 0.57 -0.26 3.07 3.32 -0.79 0.19 116.42 123.10 3bj3 h ASP 108 Ca 0.38 -0.15 -0.07 0.00 0.02 0.00 0.00 57.03 57.21 3bj3 h ASP 108 Cb 0.46 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.85 3bj3 h ASP 108 CO -0.31 0.72 -0.11 0.00 -1.72 0.00 0.00 179.24 177.82 3bj3 h LEU 110 N 0.26 0.42 -0.46 0.00 5.85 -0.85 -0.60 115.31 119.93 3bj3 h LEU 110 Ca 0.06 0.01 0.07 0.00 0.84 0.00 0.00 57.88 58.87 3bj3 h LEU 110 Cb 0.61 -0.07 -0.06 0.00 0.37 0.00 0.00 40.66 41.50 3bj3 h LEU 110 CO 0.03 0.30 0.09 0.74 -0.34 0.00 0.00 178.44 179.26 3bj3 h THR 111 N 0.54 0.75 -0.16 1.05 2.02 -0.82 0.18 112.91 116.47 3bj3 h THR 111 Ca 0.20 -0.08 -0.11 0.00 0.77 0.00 0.00 66.41 67.20 3bj3 h THR 111 Cb 0.07 0.51 -0.01 0.00 -1.74 0.00 0.00 68.15 66.97 3bj3 h THR 111 CO -0.12 0.04 -0.39 0.40 0.37 0.00 0.00 175.52 175.82 3bj3 h ILE 112 N 0.22 1.30 -0.40 3.11 2.04 -0.88 0.12 117.51 123.03 3bj3 h ILE 112 Ca 0.22 -1.51 -0.15 0.00 1.00 0.00 0.00 64.86 64.43 3bj3 h ILE 112 Cb 0.29 1.61 -0.01 0.00 -0.74 0.00 0.00 36.82 37.98 3bj3 h ILE 112 CO -0.30 0.46 -0.32 0.58 0.00 0.00 0.00 178.15 178.58 3bj3 h VAL 113 N 0.29 1.27 -0.43 1.67 2.07 -0.64 -2.32 116.25 118.16 3bj3 h VAL 113 Ca 0.03 -1.48 -0.06 0.00 0.82 0.00 0.00 66.70 66.00 3bj3 h VAL 113 Cb 0.82 1.33 -0.02 0.00 -1.52 0.00 0.00 31.29 31.90 3bj3 h VAL 113 CO 0.07 0.50 0.04 0.58 0.02 0.00 0.00 177.57 178.77 3bj3 h VAL 114 N 0.75 1.25 -0.73 2.57 2.07 -0.34 -2.43 116.25 119.39 3bj3 h VAL 114 Ca 0.07 -0.96 0.05 0.00 0.82 0.00 0.00 66.70 66.68 3bj3 h VAL 114 Cb 0.90 1.03 -0.05 0.00 -1.52 0.00 0.00 31.29 31.66 3bj3 h VAL 114 CO 0.08 0.33 0.44 0.00 0.02 0.00 0.00 177.57 178.45 3bj3 h ALA 115 N 0.92 0.97 -0.32 1.67 0.00 -0.72 0.13 119.26 121.91 3bj3 h ALA 115 Ca 0.13 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.97 3bj3 h ALA 115 Cb 0.43 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 3bj3 h ALA 115 CO 0.02 0.19 -0.01 0.00 0.00 0.00 0.00 179.25 179.44 3bj3 h ALA 116 N 1.34 0.43 0.10 0.00 0.00 -1.38 0.84 119.26 120.58 3bj3 h ALA 116 Ca 0.31 -0.25 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 3bj3 h ALA 116 Cb 0.10 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.77 3bj3 h ALA 116 CO -0.14 0.20 -0.05 0.37 0.00 0.00 0.00 179.25 179.63 3bj3 h GLN 117 N 0.36 -0.12 0.00 0.00 4.15 -1.18 -3.33 115.11 114.99 3bj3 h GLN 117 Ca 0.09 0.01 -0.14 0.00 0.77 0.00 0.00 58.65 59.38 3bj3 h GLN 117 Cb 0.47 0.03 -0.02 0.00 0.21 0.00 0.00 27.48 28.16 3bj3 h GLN 117 CO 0.02 0.15 -0.67 -0.07 -1.93 0.00 0.00 178.83 176.33 3bj3 h LEU 118 N -0.40 0.00 0.00 -2.39 3.38 -0.73 -3.49 115.31 111.68 3bj3 h LEU 118 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 3bj3 h LEU 118 Cb 0.33 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.08 3bj3 h LEU 118 CO 0.02 0.67 0.00 0.61 0.09 0.00 0.00 178.44 179.83 3bj3 n GLY 119 N 0.96 1.71 0.45 0.83 0.00 0.28 -2.89 105.19 106.53 3bj3 n GLY 119 Ca 0.00 -0.63 0.27 0.00 0.00 0.00 0.00 46.02 45.67 3bj3 n GLY 119 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3bj3 h LYS 120 N 0.00 0.00 0.00 1.61 1.79 -1.94 0.12 116.57 118.15 3bj3 h LYS 120 Ca 0.00 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.46 3bj3 h LYS 120 Cb 0.00 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 30.65 3bj3 h LYS 120 CO 0.00 0.00 -0.06 0.00 -1.08 0.00 0.00 179.45 178.31 3bj3 h ALA 121 N 1.47 1.28 -0.74 3.86 0.00 -1.92 -3.28 119.26 119.92 3bj3 h ALA 121 Ca 0.37 -0.05 -0.75 0.00 0.00 0.00 0.00 54.91 54.49 3bj3 h ALA 121 Cb 1.64 -0.01 -0.13 0.00 0.00 0.00 0.00 17.79 19.29 3bj3 h ALA 121 CO -0.00 0.07 2.27 0.34 0.00 0.00 0.00 179.25 181.93 3bj3 n PHE 122 N -3.56 2.90 -1.42 0.00 7.35 0.42 -4.85 117.46 118.29 3bj3 n PHE 122 Ca -0.02 -2.82 -0.30 0.00 -0.76 0.00 0.00 57.45 53.55 3bj3 n PHE 122 Cb 0.17 -2.00 0.20 0.00 0.35 0.00 0.00 39.48 38.20 3bj3 n PHE 122 CO 0.00 0.00 0.00 -1.54 -0.76 0.00 0.00 176.76 174.46 3bj3 s SER 123 N 1.03 2.11 0.16 -2.13 1.04 -1.24 -4.71 113.70 109.95 3bj3 s SER 123 Ca 0.44 0.61 -0.14 0.00 0.48 0.00 0.00 55.95 57.33 3bj3 s SER 123 Cb 0.12 -0.87 0.04 0.00 0.10 0.00 0.00 66.02 65.41 3bj3 s SER 123 CO -0.02 -3.39 1.77 1.23 0.98 0.00 0.00 173.24 173.81 3bj3 h GLY 124 N -2.08 0.73 0.78 7.32 0.00 -1.93 0.88 103.07 108.76 3bj3 h GLY 124 Ca -0.46 -0.33 0.03 0.00 0.00 0.00 0.00 47.33 46.57 3bj3 h GLY 124 CO 0.41 0.31 0.19 0.83 0.00 0.00 0.00 176.54 178.29 3bj3 h GLU 125 N 0.66 0.38 -0.28 4.80 5.08 -1.98 0.38 114.58 123.61 3bj3 h GLU 125 Ca 0.17 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.50 3bj3 h GLU 125 Cb 0.04 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.19 3bj3 h GLU 125 CO -0.03 0.25 0.13 0.28 -1.00 0.00 0.00 179.01 178.64 3bj3 h VAL 126 N 0.39 1.15 -0.64 3.13 2.07 -1.83 -2.64 116.25 117.88 3bj3 h VAL 126 Ca 0.17 -0.44 -0.02 0.00 0.82 0.00 0.00 66.70 67.23 3bj3 h VAL 126 Cb 0.09 0.94 -0.03 0.00 -1.52 0.00 0.00 31.29 30.77 3bj3 h VAL 126 CO -0.13 0.16 0.33 -0.61 0.02 0.00 0.00 177.57 177.33 3bj3 h GLN 127 N 0.31 0.90 -0.09 1.57 4.15 -0.62 -1.84 115.11 119.48 3bj3 h GLN 127 Ca 0.09 -0.11 0.04 0.00 0.77 0.00 0.00 58.65 59.45 3bj3 h GLN 127 Cb 0.13 -0.17 -0.06 0.00 0.21 0.00 0.00 27.48 27.58 3bj3 h GLN 127 CO -0.01 0.68 -0.36 0.00 -1.93 0.00 0.00 178.83 177.21 3bj3 h ALA 128 N 1.46 -0.49 -0.60 3.38 0.00 0.00 -0.47 119.26 122.55 3bj3 h ALA 128 Ca 0.23 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 3bj3 h ALA 128 Cb 0.06 0.67 -0.03 0.00 0.00 0.00 0.00 17.79 18.50 3bj3 h ALA 128 CO -0.03 -0.86 0.33 0.00 0.00 0.00 0.00 179.25 178.69 3bj3 h ALA 129 N 0.25 0.76 -0.16 0.00 0.00 -1.32 -1.88 119.26 116.91 3bj3 h ALA 129 Ca 0.08 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.89 3bj3 h ALA 129 Cb 0.59 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 3bj3 h ALA 129 CO -0.35 0.28 0.10 0.35 0.00 0.00 0.00 179.25 179.63 3bj3 h PHE 130 N 0.81 0.20 -0.75 0.00 3.57 -1.18 -0.84 116.94 118.75 3bj3 h PHE 130 Ca 0.21 0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.69 3bj3 h PHE 130 Cb 0.04 -0.07 -0.03 0.00 2.79 0.00 0.00 35.95 38.68 3bj3 h PHE 130 CO -0.01 0.13 0.36 0.37 -2.23 0.00 0.00 178.31 176.93 3bj3 h GLN 131 N 0.21 1.06 -0.29 1.11 5.75 -1.05 0.14 115.11 122.05 3bj3 h GLN 131 Ca 0.06 -0.15 -0.00 0.00 -0.15 0.00 0.00 58.65 58.41 3bj3 h GLN 131 Cb -0.02 -0.20 -0.01 0.00 1.07 0.00 0.00 27.48 28.32 3bj3 h GLN 131 CO -0.01 0.82 0.17 -0.22 -2.65 0.00 0.00 178.83 176.93 3bj3 h LYS 132 N 1.06 0.39 0.40 1.69 3.64 -0.94 0.26 116.57 123.07 3bj3 h LYS 132 Ca 0.26 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.59 3bj3 h LYS 132 Cb 0.10 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 31.82 3bj3 h LYS 132 CO -0.03 0.32 -0.41 0.35 -2.27 0.00 0.00 179.45 177.40 3bj3 h PHE 133 N 0.36 -1.12 -0.95 1.91 3.57 -0.89 -1.92 116.94 117.89 3bj3 h PHE 133 Ca 0.10 0.01 0.14 0.00 3.53 0.00 0.00 57.97 61.74 3bj3 h PHE 133 Cb 0.03 0.44 -0.08 0.00 2.79 0.00 0.00 35.95 39.13 3bj3 h PHE 133 CO -0.04 -0.56 0.60 -0.07 -2.23 0.00 0.00 178.31 176.01 3bj3 h LEU 134 N -0.83 0.79 -0.87 0.59 3.38 -0.78 -0.33 115.31 117.26 3bj3 h LEU 134 Ca -0.03 0.05 0.02 0.00 0.09 0.00 0.00 57.88 58.00 3bj3 h LEU 134 Cb 0.74 -0.11 -0.05 0.00 0.09 0.00 0.00 40.66 41.34 3bj3 h LEU 134 CO -0.07 0.40 0.57 0.28 0.09 0.00 0.00 178.44 179.72 3bj3 h SER 135 N 0.84 0.98 -0.18 -0.43 0.02 -0.20 0.04 113.55 114.61 3bj3 h SER 135 Ca 0.48 -0.02 -0.10 0.00 -0.84 0.00 0.00 61.79 61.31 3bj3 h SER 135 Cb 0.62 -0.24 -0.00 0.00 0.14 0.00 0.00 62.40 62.92 3bj3 h SER 135 CO -0.24 0.70 -0.29 0.58 -1.14 0.00 0.00 176.83 176.43 3bj3 h VAL 136 N 1.15 1.34 -0.32 2.27 2.07 -0.36 -1.62 116.25 120.78 3bj3 h VAL 136 Ca 0.33 -1.51 0.03 0.00 0.82 0.00 0.00 66.70 66.36 3bj3 h VAL 136 Cb -0.09 1.88 -0.03 0.00 -1.52 0.00 0.00 31.29 31.53 3bj3 h VAL 136 CO -0.08 0.46 0.15 0.58 0.02 0.00 0.00 177.57 178.69 3bj3 h VAL 137 N 0.17 0.97 -0.70 2.57 2.07 -0.92 -1.93 116.25 118.48 3bj3 h VAL 137 Ca 0.02 -0.11 -0.07 0.00 0.82 0.00 0.00 66.70 67.36 3bj3 h VAL 137 Cb 0.87 0.63 -0.03 0.00 -1.52 0.00 0.00 31.29 31.24 3bj3 h VAL 137 CO 0.07 0.06 0.17 0.58 0.02 0.00 0.00 177.57 178.47 3bj3 h VAL 138 N 0.31 1.26 -0.75 2.57 2.07 -0.91 -0.69 116.25 120.12 3bj3 h VAL 138 Ca 0.14 -0.97 -0.02 0.00 0.82 0.00 0.00 66.70 66.68 3bj3 h VAL 138 Cb 0.07 0.55 -0.04 0.00 -1.52 0.00 0.00 31.29 30.35 3bj3 h VAL 138 CO -0.11 0.37 0.40 -1.28 0.02 0.00 0.00 177.57 176.98 3bj3 h SER 139 N 1.05 0.94 0.16 0.57 0.87 -1.15 -1.75 113.55 114.24 3bj3 h SER 139 Ca 0.22 -0.10 -0.10 0.00 -1.23 0.00 0.00 61.79 60.58 3bj3 h SER 139 Cb 0.37 -0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 62.08 3bj3 h SER 139 CO 0.00 0.77 -0.35 0.00 -0.53 0.00 0.00 176.83 176.72 3bj3 h ALA 140 N 1.21 1.15 0.02 6.23 0.00 -0.58 -3.11 119.26 124.18 3bj3 h ALA 140 Ca 0.26 -0.38 -0.20 0.00 0.00 0.00 0.00 54.91 54.60 3bj3 h ALA 140 Cb 0.04 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 3bj3 h ALA 140 CO -0.04 0.55 -0.93 -0.07 0.00 0.00 0.00 179.25 178.77 3bj3 h LEU 141 N 0.24 0.16-10.12 0.00 3.38 -0.92 -3.40 115.31 104.65 3bj3 h LEU 141 Ca 0.03 -0.14 -0.43 0.00 0.09 0.00 0.00 57.88 57.43 3bj3 h LEU 141 Cb 0.74 -0.05 0.22 0.00 0.09 0.00 0.00 40.66 41.66 3bj3 h LEU 141 CO 0.06 1.00 -0.02 -0.83 0.09 0.00 0.00 178.44 178.73 3bj3 s GLY 142 N -4.59 1.52 0.21 0.83 0.00 -0.68 -4.21 107.32 100.40 3bj3 s GLY 142 Ca -0.01 -0.20 -0.32 0.00 0.00 0.00 0.00 44.72 44.19 3bj3 s GLY 142 CO 0.82 0.57 1.71 1.25 0.00 0.00 0.00 173.10 177.45 3bj3 s LYS 143 N -4.45 4.13 -0.25 2.90 2.20 -1.26 -4.83 119.74 118.18 3bj3 s LYS 143 Ca 0.69 2.58 -0.19 0.00 -0.36 0.00 0.00 55.97 58.69 3bj3 s LYS 143 Cb -0.25 -3.08 -0.02 0.00 -1.51 0.00 0.00 37.83 32.97 3bj3 s LYS 143 CO 0.65 -0.74 0.56 -0.65 -0.36 0.00 0.00 175.35 174.82 3bj3 s GLN 144 N 1.14 4.10 0.00 4.03 -1.52 -1.26 -4.92 119.66 121.23 3bj3 s GLN 144 Ca 0.74 0.42 0.18 0.00 -1.95 0.00 0.00 55.36 54.75 3bj3 s GLN 144 Cb -0.49 -3.64 0.06 0.00 -0.22 0.00 0.00 33.01 28.72 3bj3 s GLN 144 CO 0.32 -0.35 0.98 0.66 -0.25 0.00 0.00 175.29 176.65 3bj3 n TYR 145 N 5.52 0.00 -0.59 0.91 4.01 -1.26 -5.17 117.16 120.58 3bj3 n TYR 145 Ca -0.03 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.71 3bj3 n TYR 145 Cb 0.49 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.52 3bj3 n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12