#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 1.50 -0.13 1.55 1.01 -1.26 -5.02 120.40 118.06 3bj3 s VAL 2 Ca 0.00 -0.61 -0.17 0.00 0.00 0.00 0.00 61.98 61.20 3bj3 s VAL 2 Cb 0.00 -1.40 -0.04 0.00 0.00 0.00 0.00 36.38 34.94 3bj3 s VAL 2 CO 0.00 0.45 0.42 0.26 0.00 0.00 0.00 175.10 176.23 3bj3 s TRP 3 N 1.28 3.51 0.87 5.22 0.52 -1.26 -5.09 118.94 123.99 3bj3 s TRP 3 Ca -0.00 0.81 -0.12 0.00 0.02 0.00 0.00 56.10 56.81 3bj3 s TRP 3 Cb -0.14 -2.48 0.11 0.00 -1.15 0.00 0.00 33.47 29.81 3bj3 s TRP 3 CO -0.07 0.20 1.13 0.95 0.02 0.00 0.00 176.95 179.19 3bj3 s THR 4 N 0.52 2.32 0.22 2.01 -4.23 -1.26 -4.89 115.64 110.33 3bj3 s THR 4 Ca 0.23 0.11 -0.07 0.00 -1.18 0.00 0.00 61.69 60.78 3bj3 s THR 4 Cb -0.15 -2.87 0.15 0.00 1.34 0.00 0.00 72.50 70.98 3bj3 s THR 4 CO 0.09 -0.14 1.78 0.44 -0.54 0.00 0.00 174.62 176.24 3bj3 h ASP 5 N -1.35 1.07 -0.57 3.99 3.45 -1.99 -1.56 116.42 119.47 3bj3 h ASP 5 Ca -0.49 -0.18 -0.03 0.00 0.43 0.00 0.00 57.03 56.76 3bj3 h ASP 5 Cb 1.31 -0.28 -0.03 0.00 -0.56 0.00 0.00 39.33 39.78 3bj3 h ASP 5 CO 0.61 0.97 0.26 0.15 -1.57 0.00 0.00 179.24 179.66 3bj3 h PHE 6 N 1.12 0.84 0.33 4.55 3.04 -1.98 -0.87 116.94 123.97 3bj3 h PHE 6 Ca 0.25 -0.05 -0.02 0.00 3.98 0.00 0.00 57.97 62.14 3bj3 h PHE 6 Cb 0.25 -0.26 0.00 0.00 2.56 0.00 0.00 35.95 38.51 3bj3 h PHE 6 CO 0.02 0.66 -0.16 0.93 -2.02 0.00 0.00 178.31 177.74 3bj3 h GLU 7 N 0.78 -0.42 -0.80 1.11 5.08 -1.89 0.95 114.58 119.37 3bj3 h GLU 7 Ca 0.19 0.03 0.13 0.00 -1.00 0.00 0.00 59.36 58.71 3bj3 h GLU 7 Cb 0.15 0.10 -0.09 0.00 0.50 0.00 0.00 28.75 29.41 3bj3 h GLU 7 CO -0.02 -0.17 0.40 -0.09 -1.00 0.00 0.00 179.01 178.14 3bj3 h ARG 8 N -0.63 0.60 0.04 2.33 2.43 -1.19 -1.32 114.38 116.64 3bj3 h ARG 8 Ca -0.04 -0.04 -0.28 0.00 -0.81 0.00 0.00 59.98 58.81 3bj3 h ARG 8 Cb 0.45 -0.14 -0.03 0.00 -0.42 0.00 0.00 29.97 29.83 3bj3 h ARG 8 CO 0.07 0.40 -1.50 0.00 -1.51 0.00 0.00 179.97 177.43 3bj3 h ALA 9 N 1.51 0.52 -0.10 2.80 0.00 -1.09 -2.77 119.26 120.14 3bj3 h ALA 9 Ca 0.42 -1.23 0.02 0.00 0.00 0.00 0.00 54.91 54.12 3bj3 h ALA 9 Cb 0.55 0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 3bj3 h ALA 9 CO -0.33 1.37 -0.05 1.15 0.00 0.00 0.00 179.25 181.40 3bj3 h THR 10 N 0.02 0.85 -0.25 0.00 2.02 -0.60 0.16 112.91 115.11 3bj3 h THR 10 Ca -0.21 0.00 0.02 0.00 0.77 0.00 0.00 66.41 66.98 3bj3 h THR 10 Cb 1.95 0.85 -0.02 0.00 -1.74 0.00 0.00 68.15 69.19 3bj3 h THR 10 CO 0.11 0.00 0.12 0.40 0.37 0.00 0.00 175.52 176.53 3bj3 h ILE 11 N -0.04 0.99 -0.47 3.11 1.08 -1.29 0.16 117.51 121.05 3bj3 h ILE 11 Ca 0.06 -0.09 -0.03 0.00 -0.39 0.00 0.00 64.86 64.40 3bj3 h ILE 11 Cb 0.12 0.71 -0.02 0.00 -3.07 0.00 0.00 36.82 34.56 3bj3 h ILE 11 CO -0.12 0.05 0.17 0.00 -0.69 0.00 0.00 178.15 177.55 3bj3 h ALA 12 N 1.13 0.61 -0.55 1.87 0.00 -1.47 -2.83 119.26 118.02 3bj3 h ALA 12 Ca 0.10 -0.16 0.02 0.00 0.00 0.00 0.00 54.91 54.87 3bj3 h ALA 12 Cb 0.03 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 3bj3 h ALA 12 CO -0.07 0.24 0.34 0.22 0.00 0.00 0.00 179.25 179.97 3bj3 h ASP 13 N 0.61 0.57 -0.22 0.00 3.58 -0.56 -1.58 116.42 118.82 3bj3 h ASP 13 Ca 0.15 -0.00 0.01 0.00 0.42 0.00 0.00 57.03 57.61 3bj3 h ASP 13 Cb 0.23 -0.12 -0.01 0.00 1.72 0.00 0.00 39.33 41.14 3bj3 h ASP 13 CO -0.01 0.40 0.13 0.40 -2.88 0.00 0.00 179.24 177.29 3bj3 h ILE 14 N 0.68 1.04 -0.05 2.25 2.04 -0.60 -2.71 117.51 120.16 3bj3 h ILE 14 Ca 0.22 -0.10 -0.10 0.00 1.00 0.00 0.00 64.86 65.88 3bj3 h ILE 14 Cb -0.01 0.73 -0.01 0.00 -0.74 0.00 0.00 36.82 36.79 3bj3 h ILE 14 CO -0.08 0.05 -0.44 -0.26 0.00 0.00 0.00 178.15 177.42 3bj3 h PHE 15 N 0.28 0.14 0.00 1.37 0.04 -1.42 -2.13 116.94 115.21 3bj3 h PHE 15 Ca 0.08 -0.04 0.00 0.00 2.80 0.00 0.00 57.97 60.82 3bj3 h PHE 15 Cb -0.02 -0.03 0.00 0.00 2.20 0.00 0.00 35.95 38.10 3bj3 h PHE 15 CO -0.07 0.54 0.00 0.66 -0.60 0.00 0.00 178.31 178.84 3bj3 h SER 16 N 0.10 0.00 -0.02 2.17 4.64 -0.98 -2.14 113.55 117.32 3bj3 h SER 16 Ca 0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.33 3bj3 h SER 16 Cb 0.82 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.91 3bj3 h SER 16 CO 0.06 0.00 -0.35 0.29 -0.87 0.00 0.00 176.83 175.96 3bj3 n LYS 17 N -2.92 1.50 -3.90 4.77 5.02 -0.81 -4.96 118.16 116.86 3bj3 n LYS 17 Ca -0.01 -1.22 -0.36 0.00 -2.02 0.00 0.00 58.31 54.70 3bj3 n LYS 17 Cb 0.18 -1.46 -0.07 0.00 -0.02 0.00 0.00 35.03 33.66 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 -2.34 4.20 -0.55 -0.35 1.43 -0.81 -5.05 118.68 115.22 3bj3 s LEU 18 Ca 0.20 0.33 -0.25 0.00 -1.03 0.00 0.00 54.13 53.38 3bj3 s LEU 18 Cb 0.18 -2.04 0.04 0.00 0.03 0.00 0.00 46.19 44.40 3bj3 s LEU 18 CO 0.50 0.32 1.01 -0.62 0.23 0.00 0.00 176.35 177.79 3bj3 s ASP 19 N -0.47 6.39 0.26 2.29 -1.08 -1.26 -4.94 116.67 117.86 3bj3 s ASP 19 Ca 0.12 -0.15 -0.05 0.00 -0.52 0.00 0.00 52.55 51.94 3bj3 s ASP 19 Cb -0.12 -2.47 0.32 0.00 -1.46 0.00 0.00 42.92 39.19 3bj3 s ASP 19 CO 0.02 -1.27 1.92 1.88 0.52 0.00 0.00 175.17 178.24 3bj3 h TYR 20 N 9.34 1.23 -0.08 -5.34 0.99 -1.96 0.31 116.97 121.45 3bj3 h TYR 20 Ca -0.25 0.03 -0.04 0.00 2.00 0.00 0.00 58.73 60.47 3bj3 h TYR 20 Cb 1.07 -0.41 -0.00 0.00 1.00 0.00 0.00 36.73 38.38 3bj3 h TYR 20 CO 0.94 0.74 -0.09 1.49 -0.00 0.00 0.00 178.16 181.25 3bj3 h GLU 21 N 1.30 0.21 -0.14 4.88 4.81 -1.91 0.27 114.58 123.99 3bj3 h GLU 21 Ca 0.38 -0.11 -0.00 0.00 -0.13 0.00 0.00 59.36 59.50 3bj3 h GLU 21 Cb -0.08 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.30 3bj3 h GLU 21 CO -0.10 0.64 0.08 0.00 -0.73 0.00 0.00 179.01 178.90 3bj3 h ALA 22 N 0.57 0.18 -0.06 2.92 0.00 -1.90 -1.93 119.26 119.05 3bj3 h ALA 22 Ca 0.01 -0.04 -0.24 0.00 0.00 0.00 0.00 54.91 54.63 3bj3 h ALA 22 Cb 0.60 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.35 3bj3 h ALA 22 CO 0.02 -0.30 -0.93 0.28 0.00 0.00 0.00 179.25 178.33 3bj3 h VAL 23 N 0.14 1.30 0.10 0.00 2.07 -0.43 -2.53 116.25 116.90 3bj3 h VAL 23 Ca 0.05 -2.17 0.01 0.00 0.82 0.00 0.00 66.70 65.41 3bj3 h VAL 23 Cb 0.05 2.23 -0.02 0.00 -1.52 0.00 0.00 31.29 32.03 3bj3 h VAL 23 CO -0.01 0.67 -0.18 1.23 0.02 0.00 0.00 177.57 179.30 3bj3 h GLY 24 N 0.59 -0.33 0.92 2.17 0.00 -0.48 -0.71 103.07 105.24 3bj3 h GLY 24 Ca -0.09 0.21 -0.00 0.00 0.00 0.00 0.00 47.33 47.44 3bj3 h GLY 24 CO 0.18 -0.17 0.08 -1.33 0.00 0.00 0.00 176.54 175.29 3bj3 h GLY 25 N -0.35 0.23 0.67 4.60 0.00 -1.38 -1.91 103.07 104.92 3bj3 h GLY 25 Ca 0.03 -0.11 0.06 0.00 0.00 0.00 0.00 47.33 47.30 3bj3 h GLY 25 CO -0.10 0.11 0.34 0.00 0.00 0.00 0.00 176.54 176.88 3bj3 h ALA 26 N 0.95 0.83 0.06 3.60 0.00 -1.46 -1.72 119.26 121.53 3bj3 h ALA 26 Ca 0.05 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.98 3bj3 h ALA 26 Cb 0.10 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.80 3bj3 h ALA 26 CO -0.01 -0.00 -0.03 1.15 0.00 0.00 0.00 179.25 180.36 3bj3 h THR 27 N 0.62 0.95 -0.13 0.00 2.02 -0.89 0.18 112.91 115.66 3bj3 h THR 27 Ca 0.28 -0.05 -0.03 0.00 0.77 0.00 0.00 66.41 67.38 3bj3 h THR 27 Cb 0.19 0.99 -0.00 0.00 -1.74 0.00 0.00 68.15 67.58 3bj3 h THR 27 CO -0.19 0.01 -0.04 0.25 0.37 0.00 0.00 175.52 175.93 3bj3 h LEU 28 N -0.11 0.26 -0.59 2.58 5.85 -1.32 -1.57 115.31 120.41 3bj3 h LEU 28 Ca -0.01 -0.37 0.12 0.00 0.84 0.00 0.00 57.88 58.46 3bj3 h LEU 28 Cb 0.09 -0.07 -0.11 0.00 0.37 0.00 0.00 40.66 40.94 3bj3 h LEU 28 CO 0.01 0.58 -0.06 0.00 -0.34 0.00 0.00 178.44 178.63 3bj3 h ALA 29 N 0.69 0.50 -0.71 1.25 0.00 -1.36 -1.29 119.26 118.35 3bj3 h ALA 29 Ca 0.03 0.20 0.05 0.00 0.00 0.00 0.00 54.91 55.20 3bj3 h ALA 29 Cb 0.46 0.37 -0.05 0.00 0.00 0.00 0.00 17.79 18.57 3bj3 h ALA 29 CO 0.01 -0.41 0.42 -0.09 0.00 0.00 0.00 179.25 179.18 3bj3 h ARG 30 N 0.06 0.76 -0.36 0.00 9.65 -0.29 -0.98 114.38 123.23 3bj3 h ARG 30 Ca 0.30 -0.05 -0.11 0.00 -1.10 0.00 0.00 59.98 59.03 3bj3 h ARG 30 Cb 0.48 -0.17 -0.01 0.00 -1.39 0.00 0.00 29.97 28.87 3bj3 h ARG 30 CO -0.55 0.51 -0.18 0.00 2.80 0.00 0.00 179.97 182.54 3bj3 h LEU 32 N 0.56 0.00 0.04 0.00 3.38 -0.96 -0.43 115.31 117.90 3bj3 h LEU 32 Ca 0.08 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.97 3bj3 h LEU 32 Cb 0.73 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.48 3bj3 h LEU 32 CO 0.05 0.35 -0.37 0.40 0.09 0.00 0.00 178.44 178.97 3bj3 h ILE 33 N 0.00 1.62 0.00 1.22 2.04 -1.00 -3.26 117.51 118.14 3bj3 h ILE 33 Ca -0.00 -2.38 -0.17 0.00 1.00 0.00 0.00 64.86 63.30 3bj3 h ILE 33 Cb 0.75 3.22 -0.02 0.00 -0.74 0.00 0.00 36.82 40.02 3bj3 h ILE 33 CO 0.05 0.61 -0.83 0.58 0.00 0.00 0.00 178.15 178.56 3bj3 h VAL 34 N -0.83 1.57 -2.30 1.67 2.07 -0.94 -3.37 116.25 114.12 3bj3 h VAL 34 Ca -0.08 -2.88 -0.59 0.00 0.82 0.00 0.00 66.70 63.98 3bj3 h VAL 34 Cb 1.21 2.56 -0.41 0.00 -1.52 0.00 0.00 31.29 33.14 3bj3 h VAL 34 CO 0.02 0.81 -0.80 -1.22 0.02 0.00 0.00 177.57 176.40 3bj3 n TYR 35 N -3.50 1.73 0.31 1.57 4.01 -0.17 -5.02 117.16 116.08 3bj3 n TYR 35 Ca -0.00 -3.89 0.18 0.00 -0.16 0.00 0.00 57.90 54.03 3bj3 n TYR 35 Cb 0.81 -0.39 0.99 0.00 -0.31 0.00 0.00 39.34 40.44 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 4.52 0.00 0.00 -0.72 0.11 -1.73 -1.48 132.00 132.70 3bj3 h PRO 36 Ca 0.16 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.27 3bj3 h PRO 36 Cb 0.78 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.89 3bj3 h PRO 36 CO 0.64 0.02 0.00 0.11 -0.21 0.00 0.00 178.00 178.56 3bj3 h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.92 -1.98 115.95 112.79 3bj3 h TRP 37 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 3bj3 h TRP 37 Cb 0.07 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.31 3bj3 h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 3bj3 n THR 38 N -2.48 0.69 -0.08 0.12 -2.24 -0.56 -2.98 114.28 106.76 3bj3 n THR 38 Ca -0.01 0.00 -0.00 0.00 -2.27 0.00 0.00 64.05 61.77 3bj3 n THR 38 Cb 0.11 -0.87 0.27 0.00 -2.10 0.00 0.00 70.33 67.74 3bj3 n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 3bj3 h GLN 39 N 0.00 0.71 -0.53 -0.78 4.20 -1.57 -3.07 115.11 114.08 3bj3 h GLN 39 Ca 0.00 -0.11 0.10 0.00 0.06 0.00 0.00 58.65 58.70 3bj3 h GLN 39 Cb 0.52 -0.12 -0.03 0.00 0.30 0.00 0.00 27.48 28.15 3bj3 h GLN 39 CO 0.00 0.61 0.36 0.07 -0.67 0.00 0.00 178.83 179.20 3bj3 h ARG 40 N 0.70 0.26 0.00 1.46 -0.00 -1.73 0.15 114.38 115.22 3bj3 h ARG 40 Ca 0.17 -0.02 -0.00 0.00 -0.00 0.00 0.00 59.98 60.13 3bj3 h ARG 40 Cb 0.19 -0.06 -0.00 0.00 -0.00 0.00 0.00 29.97 30.10 3bj3 h ARG 40 CO -0.01 0.17 -0.01 1.88 -0.00 0.00 0.00 179.97 182.00 3bj3 h TYR 41 N 0.27 0.00 -1.45 4.08 0.05 -1.76 -3.21 116.97 114.95 3bj3 h TYR 41 Ca 0.25 0.00 -0.62 0.00 0.05 0.00 0.00 58.73 58.40 3bj3 h TYR 41 Cb 0.61 0.00 -0.39 0.00 1.01 0.00 0.00 36.73 37.96 3bj3 h TYR 41 CO -0.00 0.01 -0.31 1.19 -1.05 0.00 0.00 178.16 178.01 3bj3 n PHE 42 N -3.13 3.21 -0.01 4.88 3.72 0.52 -4.87 117.46 121.78 3bj3 n PHE 42 Ca -0.01 -2.81 0.01 0.00 -0.05 0.00 0.00 57.45 54.60 3bj3 n PHE 42 Cb 0.24 -0.42 0.32 0.00 -0.94 0.00 0.00 39.48 38.69 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 2.56 0.59 -3.90 1.37 0.00 -1.60 -2.65 103.07 99.44 3bj3 h GLY 43 Ca 0.38 -0.31 -0.57 0.00 0.00 0.00 0.00 47.33 46.84 3bj3 h GLY 43 CO 0.99 0.29 0.68 1.16 0.00 0.00 0.00 176.54 179.66 3bj3 n ASN 44 N -4.33 5.24 -1.68 0.19 2.04 -1.26 -4.57 115.26 110.88 3bj3 n ASN 44 Ca 0.02 -3.69 -0.15 0.00 -0.44 0.00 0.00 54.58 50.32 3bj3 n ASN 44 Cb 0.19 -0.87 0.17 0.00 -2.53 0.00 0.00 39.78 36.74 3bj3 n ASN 44 CO 0.00 0.00 0.00 0.49 -0.44 0.00 0.00 177.26 177.31 3bj3 n PHE 45 N -1.05 2.04 -3.66 -2.53 3.01 -1.00 -5.08 117.46 109.19 3bj3 n PHE 45 Ca 0.60 -1.86 0.00 0.00 1.01 0.00 0.00 57.45 57.20 3bj3 n PHE 45 Cb 1.24 -0.73 0.00 0.00 -0.01 0.00 0.00 39.48 39.99 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 -1.09 -1.92 3.67 1.37 0.00 -1.26 -4.49 105.19 101.46 3bj3 n GLY 46 Ca 0.46 -1.45 -0.42 0.00 0.00 0.00 0.00 46.02 44.60 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 6.84 -0.25 1.61 2.47 -1.26 -4.92 114.94 115.43 3bj3 s ASN 47 Ca 0.00 1.98 0.16 0.00 0.42 0.00 0.00 52.86 55.42 3bj3 s ASN 47 Cb 0.00 -2.54 0.48 0.00 -1.45 0.00 0.00 41.25 37.73 3bj3 s ASN 47 CO 0.00 -0.79 1.16 0.18 -3.72 0.00 0.00 177.10 173.93 3bj3 n LEU 48 N 6.32 2.99 0.17 3.21 4.77 -1.26 -4.08 117.00 129.12 3bj3 n LEU 48 Ca 0.14 -3.71 0.02 0.00 -0.03 0.00 0.00 56.01 52.43 3bj3 n LEU 48 Cb 0.44 0.02 0.31 0.00 -2.33 0.00 0.00 43.42 41.86 3bj3 n LEU 48 CO 0.59 1.46 0.67 0.22 -1.33 0.00 0.00 177.39 178.99 3bj3 h TYR 49 N 2.16 0.00 -2.70 -1.77 5.03 -1.91 -3.47 116.97 114.32 3bj3 h TYR 49 Ca 0.07 0.00 0.08 0.00 2.58 0.00 0.00 58.73 61.46 3bj3 h TYR 49 Cb 1.41 0.00 -0.10 0.00 1.55 0.00 0.00 36.73 39.60 3bj3 h TYR 49 CO 0.64 0.43 0.34 1.21 -1.32 0.00 0.00 178.16 179.46 3bj3 s ASN 50 N -6.90 -0.34 0.16 -2.11 3.84 -1.26 -5.03 114.94 103.30 3bj3 s ASN 50 Ca -0.02 -0.29 -0.25 0.00 0.21 0.00 0.00 52.86 52.52 3bj3 s ASN 50 Cb 0.14 0.57 0.04 0.00 -0.55 0.00 0.00 41.25 41.45 3bj3 s ASN 50 CO 0.73 -1.00 1.58 0.00 -2.79 0.00 0.00 177.10 175.62 3bj3 h ALA 51 N 2.00 -0.28 0.00 1.71 0.00 -1.97 -0.49 119.26 120.23 3bj3 h ALA 51 Ca -0.25 0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.74 3bj3 h ALA 51 Cb 1.26 0.83 -0.00 0.00 0.00 0.00 0.00 17.79 19.88 3bj3 h ALA 51 CO 0.29 -0.79 -0.10 0.00 0.00 0.00 0.00 179.25 178.66 3bj3 h ALA 52 N 0.65 1.22 0.05 0.00 0.00 -1.98 -1.01 119.26 118.19 3bj3 h ALA 52 Ca 0.17 -0.09 -0.19 0.00 0.00 0.00 0.00 54.91 54.80 3bj3 h ALA 52 Cb 0.56 -0.02 0.02 0.00 0.00 0.00 0.00 17.79 18.36 3bj3 h ALA 52 CO -0.60 0.12 -0.77 0.00 0.00 0.00 0.00 179.25 178.00 3bj3 h ALA 53 N 1.90 0.03 -0.46 0.00 0.00 -1.56 -2.87 119.26 116.29 3bj3 h ALA 53 Ca -0.00 -0.64 -0.03 0.00 0.00 0.00 0.00 54.91 54.24 3bj3 h ALA 53 Cb 0.33 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 3bj3 h ALA 53 CO 0.01 0.43 0.14 0.82 0.00 0.00 0.00 179.25 180.65 3bj3 h ILE 54 N -0.08 1.19 0.00 0.00 2.04 -0.80 -2.46 117.51 117.41 3bj3 h ILE 54 Ca -0.11 -0.64 -0.08 0.00 1.00 0.00 0.00 64.86 65.02 3bj3 h ILE 54 Cb 1.50 0.69 -0.01 0.00 -0.74 0.00 0.00 36.82 38.25 3bj3 h ILE 54 CO 0.15 0.24 -0.39 0.24 0.00 0.00 0.00 178.15 178.40 3bj3 h MET 55 N 0.67 0.00 -0.34 2.37 2.86 -1.17 -2.98 114.93 116.33 3bj3 h MET 55 Ca 0.16 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.80 3bj3 h MET 55 Cb 0.20 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.86 3bj3 h MET 55 CO -0.01 0.39 0.00 0.41 1.06 0.00 0.00 176.91 178.76 3bj3 n GLY 56 N 0.01 3.18 3.63 8.32 0.00 -1.09 -4.97 105.19 114.27 3bj3 n GLY 56 Ca -0.01 -0.62 -0.43 0.00 0.00 0.00 0.00 46.02 44.96 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 -1.30 6.83 0.40 1.61 3.84 -0.94 -4.92 114.94 120.46 3bj3 s ASN 57 Ca 0.31 1.04 0.08 0.00 0.21 0.00 0.00 52.86 54.51 3bj3 s ASN 57 Cb 0.21 -2.54 0.82 0.00 -0.55 0.00 0.00 41.25 39.19 3bj3 s ASN 57 CO 0.14 -0.97 1.98 1.55 -2.79 0.00 0.00 177.10 177.00 3bj3 h PRO 58 N 8.54 0.36 -0.24 0.43 0.13 -1.91 -2.72 132.00 136.59 3bj3 h PRO 58 Ca -0.22 -0.05 -0.14 0.00 -0.87 0.00 0.00 66.00 64.71 3bj3 h PRO 58 Cb 1.07 -0.06 -0.01 0.00 0.13 0.00 0.00 31.00 32.13 3bj3 h PRO 58 CO 1.04 0.36 -0.43 0.52 -0.23 0.00 0.00 178.00 179.27 3bj3 h MET 59 N 0.36 0.58 -0.15 0.86 2.86 -1.91 -1.49 114.93 116.04 3bj3 h MET 59 Ca 0.08 -0.31 -0.17 0.00 -2.06 0.00 0.00 59.70 57.25 3bj3 h MET 59 Cb 0.19 0.01 -0.00 0.00 0.06 0.00 0.00 31.60 31.86 3bj3 h MET 59 CO 0.00 0.90 -0.61 0.82 1.06 0.00 0.00 176.91 179.08 3bj3 h ILE 60 N 0.47 1.34 -0.53 -1.22 1.08 -1.75 -0.19 117.51 116.71 3bj3 h ILE 60 Ca 0.04 -1.90 -0.02 0.00 -0.39 0.00 0.00 64.86 62.58 3bj3 h ILE 60 Cb 0.94 1.88 -0.02 0.00 -3.07 0.00 0.00 36.82 36.55 3bj3 h ILE 60 CO 0.08 0.59 0.25 0.00 -0.69 0.00 0.00 178.15 178.38 3bj3 h ALA 61 N 0.95 0.69 0.13 1.87 0.00 -1.39 -1.43 119.26 120.07 3bj3 h ALA 61 Ca -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 3bj3 h ALA 61 Cb 1.17 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.75 3bj3 h ALA 61 CO 0.11 0.25 -0.06 0.87 0.00 0.00 0.00 179.25 180.43 3bj3 h LYS 62 N 0.71 -0.16 -0.09 0.00 1.57 -1.00 -2.79 116.57 114.81 3bj3 h LYS 62 Ca 0.18 0.01 -0.09 0.00 -1.87 0.00 0.00 60.65 58.88 3bj3 h LYS 62 Cb 0.13 0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.46 3bj3 h LYS 62 CO -0.02 -0.05 -0.37 1.25 -0.57 0.00 0.00 179.45 179.68 3bj3 h HIS 63 N -0.24 0.20 -0.76 -1.35 2.76 -1.04 -2.08 115.15 112.64 3bj3 h HIS 63 Ca -0.02 -0.05 0.02 0.00 -2.20 0.00 0.00 60.37 58.13 3bj3 h HIS 63 Cb 0.19 -0.05 -0.04 0.00 1.55 0.00 0.00 27.41 29.06 3bj3 h HIS 63 CO -0.05 0.53 0.50 0.78 -1.30 0.00 0.00 177.93 178.40 3bj3 h GLY 64 N 1.16 1.07 0.94 5.26 0.00 -1.23 -0.92 103.07 109.35 3bj3 h GLY 64 Ca 0.02 -0.38 -0.04 0.00 0.00 0.00 0.00 47.33 46.92 3bj3 h GLY 64 CO 0.06 0.35 0.08 -0.84 0.00 0.00 0.00 176.54 176.19 3bj3 h THR 65 N 0.98 1.24 -0.34 4.70 2.02 -1.11 -2.45 112.91 117.95 3bj3 h THR 65 Ca 0.29 -0.84 0.03 0.00 0.77 0.00 0.00 66.41 66.67 3bj3 h THR 65 Cb -0.03 0.99 -0.03 0.00 -1.74 0.00 0.00 68.15 67.34 3bj3 h THR 65 CO -0.08 0.29 0.13 0.74 0.37 0.00 0.00 175.52 176.98 3bj3 h THR 66 N 0.53 0.93 0.21 3.16 2.02 -1.13 -1.00 112.91 117.63 3bj3 h THR 66 Ca 0.13 -0.10 0.01 0.00 0.77 0.00 0.00 66.41 67.22 3bj3 h THR 66 Cb 0.35 0.61 -0.03 0.00 -1.74 0.00 0.00 68.15 67.34 3bj3 h THR 66 CO 0.01 0.05 -0.28 0.40 0.37 0.00 0.00 175.52 176.06 3bj3 h ILE 67 N 0.29 0.39 -0.93 3.11 2.04 -1.09 -0.57 117.51 120.76 3bj3 h ILE 67 Ca 0.15 0.00 0.13 0.00 1.00 0.00 0.00 64.86 66.14 3bj3 h ILE 67 Cb 0.11 0.39 -0.09 0.00 -0.74 0.00 0.00 36.82 36.49 3bj3 h ILE 67 CO -0.14 0.00 0.55 -0.07 0.00 0.00 0.00 178.15 178.48 3bj3 h LEU 68 N -0.56 0.75 -1.28 1.44 -0.00 -1.25 0.15 115.31 114.56 3bj3 h LEU 68 Ca 0.01 0.07 -0.07 0.00 -0.00 0.00 0.00 57.88 57.89 3bj3 h LEU 68 Cb 0.54 -0.08 -0.01 0.00 -0.00 0.00 0.00 40.66 41.12 3bj3 h LEU 68 CO -0.10 0.37 -0.31 0.45 -0.00 0.00 0.00 178.44 178.84 3bj3 h HIS 69 N 0.83 0.00 -0.42 1.13 3.86 -0.94 -0.85 115.15 118.75 3bj3 h HIS 69 Ca 0.48 0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.55 3bj3 h HIS 69 Cb 0.56 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.02 3bj3 h HIS 69 CO -0.04 0.31 -0.30 0.78 0.86 0.00 0.00 177.93 179.55 3bj3 h GLY 70 N 1.45 1.02 0.90 2.45 0.00 0.84 -2.12 103.07 107.62 3bj3 h GLY 70 Ca -0.00 -0.98 -0.02 0.00 0.00 0.00 0.00 47.33 46.33 3bj3 h GLY 70 CO 0.04 0.89 0.09 1.41 0.00 0.00 0.00 176.54 178.97 3bj3 h LEU 71 N 0.77 0.34 -1.40 3.11 3.38 -0.61 -2.88 115.31 118.02 3bj3 h LEU 71 Ca 0.08 -0.18 0.21 0.00 0.09 0.00 0.00 57.88 58.09 3bj3 h LEU 71 Cb 0.88 -0.09 -0.08 0.00 0.09 0.00 0.00 40.66 41.47 3bj3 h LEU 71 CO 0.08 0.42 0.62 -0.78 0.09 0.00 0.00 178.44 178.87 3bj3 h ASP 72 N 0.24 0.48 -1.01 -0.43 3.58 -1.06 -0.06 116.42 118.16 3bj3 h ASP 72 Ca 0.08 0.06 0.05 0.00 0.42 0.00 0.00 57.03 57.64 3bj3 h ASP 72 Cb 0.19 -0.03 -0.06 0.00 1.72 0.00 0.00 39.33 41.15 3bj3 h ASP 72 CO -0.01 0.17 0.65 -0.09 -2.88 0.00 0.00 179.24 177.09 3bj3 h ARG 73 N 0.47 1.19 -0.33 0.28 2.43 -1.15 -1.08 114.38 116.18 3bj3 h ARG 73 Ca 0.51 -0.07 -0.15 0.00 -0.81 0.00 0.00 59.98 59.46 3bj3 h ARG 73 Cb 1.18 -0.27 -0.00 0.00 -0.42 0.00 0.00 29.97 30.46 3bj3 h ARG 73 CO -0.23 0.79 -0.39 0.00 -1.51 0.00 0.00 179.97 178.62 3bj3 h ALA 74 N 1.44 0.49 -0.68 2.80 0.00 -1.02 -2.66 119.26 119.62 3bj3 h ALA 74 Ca 0.42 -0.45 0.14 0.00 0.00 0.00 0.00 54.91 55.02 3bj3 h ALA 74 Cb 0.09 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 17.74 3bj3 h ALA 74 CO -0.15 0.59 0.46 0.28 0.00 0.00 0.00 179.25 180.43 3bj3 h VAL 75 N 0.63 0.80 -0.00 0.00 2.07 -0.99 -0.93 116.25 117.83 3bj3 h VAL 75 Ca 0.04 -0.12 0.00 0.00 0.82 0.00 0.00 66.70 67.45 3bj3 h VAL 75 Cb 0.98 0.44 0.00 0.00 -1.52 0.00 0.00 31.29 31.19 3bj3 h VAL 75 CO 0.09 0.06 -0.13 0.29 0.02 0.00 0.00 177.57 177.91 3bj3 n LYS 76 N -4.46 0.28 -2.69 1.57 4.01 -0.45 -4.24 118.16 112.19 3bj3 n LYS 76 Ca 0.13 -0.07 -0.08 0.00 -0.51 0.00 0.00 58.31 57.78 3bj3 n LYS 76 Cb 0.52 -1.50 0.04 0.00 -0.51 0.00 0.00 35.03 33.57 3bj3 n LYS 76 CO 0.00 0.00 0.00 0.09 -1.11 0.00 0.00 177.40 176.38 3bj3 n ASN 77 N -1.30 1.38 0.24 4.39 3.02 -0.41 -4.98 115.26 117.61 3bj3 n ASN 77 Ca 0.10 -2.60 0.13 0.00 -0.03 0.00 0.00 54.58 52.18 3bj3 n ASN 77 Cb 0.31 -0.49 0.78 0.00 -0.61 0.00 0.00 39.78 39.77 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 2.91 0.00 -0.58 3.52 2.86 -1.59 -0.87 114.93 121.18 3bj3 h MET 78 Ca -0.11 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.53 3bj3 h MET 78 Cb 1.20 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.86 3bj3 h MET 78 CO 0.44 0.00 0.00 -0.25 1.06 0.00 0.00 176.91 178.16 3bj3 n ASP 79 N -4.13 3.99 -2.64 1.22 8.00 -1.26 -4.30 116.55 117.43 3bj3 n ASP 79 Ca -0.01 -2.23 -0.01 0.00 0.71 0.00 0.00 54.79 53.25 3bj3 n ASP 79 Cb 0.17 -0.46 0.07 0.00 -0.02 0.00 0.00 41.12 40.88 3bj3 n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 3bj3 n ASN 80 N 1.04 0.28 -0.08 -2.24 5.15 -0.36 -4.99 115.26 114.06 3bj3 n ASN 80 Ca 0.22 -2.10 -0.13 0.00 -0.60 0.00 0.00 54.58 51.98 3bj3 n ASN 80 Cb 0.69 0.01 -0.05 0.00 -0.53 0.00 0.00 39.78 39.89 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 5.04 1.31 -0.42 -1.44 2.04 -1.67 -1.78 117.51 120.59 3bj3 h ILE 81 Ca -0.28 -1.28 0.09 0.00 1.00 0.00 0.00 64.86 64.39 3bj3 h ILE 81 Cb 1.32 1.63 -0.09 0.00 -0.74 0.00 0.00 36.82 38.94 3bj3 h ILE 81 CO 0.02 0.40 -0.22 0.50 0.00 0.00 0.00 178.15 178.84 3bj3 h LYS 82 N 0.23 -0.14 -0.45 2.37 3.64 -1.90 -0.15 116.57 120.18 3bj3 h LYS 82 Ca 0.05 0.01 -0.11 0.00 -1.27 0.00 0.00 60.65 59.32 3bj3 h LYS 82 Cb 0.69 0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.53 3bj3 h LYS 82 CO 0.04 -0.09 -0.16 0.00 -2.27 0.00 0.00 179.45 176.97 3bj3 h ALA 83 N 1.10 0.63 -0.51 5.00 0.00 -1.95 -2.48 119.26 121.06 3bj3 h ALA 83 Ca 0.20 -0.36 0.03 0.00 0.00 0.00 0.00 54.91 54.78 3bj3 h ALA 83 Cb 0.46 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.06 3bj3 h ALA 83 CO -0.51 0.57 0.34 1.15 0.00 0.00 0.00 179.25 180.80 3bj3 h THR 84 N 0.74 1.06 -0.52 0.00 2.02 -0.85 -2.34 112.91 113.03 3bj3 h THR 84 Ca 0.11 -0.20 0.00 0.00 0.77 0.00 0.00 66.41 67.09 3bj3 h THR 84 Cb 0.72 0.42 0.00 0.00 -1.74 0.00 0.00 68.15 67.55 3bj3 h THR 84 CO 0.05 0.11 0.00 -1.22 0.37 0.00 0.00 175.52 174.83 3bj3 n TYR 85 N -4.47 0.69 -0.22 3.16 4.02 -0.11 -4.63 117.16 115.60 3bj3 n TYR 85 Ca 0.06 -0.34 -0.05 0.00 -0.01 0.00 0.00 57.90 57.55 3bj3 n TYR 85 Cb 0.14 0.00 0.05 0.00 -0.02 0.00 0.00 39.34 39.51 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 4.22 0.80 -0.49 -0.72 0.00 -0.97 0.94 119.26 123.03 3bj3 h ALA 86 Ca 0.00 -0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.75 3bj3 h ALA 86 Cb 0.83 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 3bj3 h ALA 86 CO 0.00 0.18 -0.21 0.93 0.00 0.00 0.00 179.25 180.15 3bj3 h GLU 87 N 0.80 1.01 -0.77 0.00 4.39 -1.82 -2.75 114.58 115.45 3bj3 h GLU 87 Ca 0.24 -0.43 -0.02 0.00 0.34 0.00 0.00 59.36 59.49 3bj3 h GLU 87 Cb -0.05 -0.04 -0.04 0.00 -0.10 0.00 0.00 28.75 28.53 3bj3 h GLU 87 CO -0.07 1.11 0.39 -0.07 -1.16 0.00 0.00 179.01 179.20 3bj3 h LEU 88 N 0.87 1.00 -0.45 1.33 3.38 -1.71 -2.33 115.31 117.40 3bj3 h LEU 88 Ca 0.11 -0.12 0.06 0.00 0.09 0.00 0.00 57.88 58.02 3bj3 h LEU 88 Cb 0.79 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 41.23 3bj3 h LEU 88 CO 0.07 0.84 0.15 -1.28 0.09 0.00 0.00 178.44 178.31 3bj3 h SER 89 N 1.08 0.15 -0.16 -0.43 0.87 -0.81 -0.96 113.55 113.29 3bj3 h SER 89 Ca 0.27 0.05 -0.02 0.00 -1.23 0.00 0.00 61.79 60.86 3bj3 h SER 89 Cb 0.09 0.04 -0.01 0.00 -0.44 0.00 0.00 62.40 62.09 3bj3 h SER 89 CO -0.04 0.12 0.01 0.58 -0.53 0.00 0.00 176.83 176.97 3bj3 h VAL 90 N 0.32 1.24 0.07 2.23 2.07 -1.29 -0.93 116.25 119.96 3bj3 h VAL 90 Ca 0.21 -0.79 0.02 0.00 0.82 0.00 0.00 66.70 66.96 3bj3 h VAL 90 Cb 0.21 1.45 -0.05 0.00 -1.52 0.00 0.00 31.29 31.38 3bj3 h VAL 90 CO -0.22 0.24 -0.47 0.25 0.02 0.00 0.00 177.57 177.39 3bj3 h LEU 91 N 0.04 -1.40 -1.52 2.57 5.85 -1.35 0.48 115.31 119.99 3bj3 h LEU 91 Ca 0.05 0.16 -0.05 0.00 0.84 0.00 0.00 57.88 58.88 3bj3 h LEU 91 Cb 0.35 0.53 -0.01 0.00 0.37 0.00 0.00 40.66 41.90 3bj3 h LEU 91 CO 0.01 -0.51 -0.23 0.45 -0.34 0.00 0.00 178.44 177.82 3bj3 h HIS 92 N -0.67 0.00 0.00 1.25 3.86 -1.09 0.29 115.15 118.80 3bj3 h HIS 92 Ca 0.02 0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 59.12 3bj3 h HIS 92 Cb 0.71 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.16 3bj3 h HIS 92 CO -0.43 0.23 -1.28 0.43 0.86 0.00 0.00 177.93 177.74 3bj3 n SER 93 N -3.74 1.83 -0.05 2.45 7.64 -0.36 -0.06 113.62 121.33 3bj3 n SER 93 Ca -0.01 0.31 -0.15 0.00 1.01 0.00 0.00 58.87 60.02 3bj3 n SER 93 Cb 0.34 -0.71 -0.04 0.00 -1.01 0.00 0.00 64.21 62.79 3bj3 n SER 93 CO 0.00 0.00 0.00 -0.33 -3.01 0.00 0.00 175.04 171.70 3bj3 h GLU 94 N -0.89 0.81 0.00 1.43 3.07 -0.18 -2.20 114.58 116.62 3bj3 h GLU 94 Ca -0.16 -0.56 -0.12 0.00 -0.50 0.00 0.00 59.36 58.02 3bj3 h GLU 94 Cb 1.06 0.09 -0.02 0.00 -0.84 0.00 0.00 28.75 29.04 3bj3 h GLU 94 CO -0.10 1.19 -0.89 1.17 -1.40 0.00 0.00 179.01 178.98 3bj3 n LYS 95 N -3.97 0.51 0.14 2.33 4.81 -1.04 -4.65 118.16 116.29 3bj3 n LYS 95 Ca -0.05 0.55 0.11 0.00 -0.87 0.00 0.00 58.31 58.04 3bj3 n LYS 95 Cb 0.67 -1.72 0.06 0.00 0.02 0.00 0.00 35.03 34.05 3bj3 n LYS 95 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 3bj3 h LEU 96 N -1.00 0.00 -1.46 3.14 3.38 -0.58 -3.48 115.31 115.31 3bj3 h LEU 96 Ca -0.18 0.00 -0.43 0.00 0.09 0.00 0.00 57.88 57.36 3bj3 h LEU 96 Cb 0.90 0.00 0.04 0.00 0.09 0.00 0.00 40.66 41.69 3bj3 h LEU 96 CO -0.11 0.06 -0.79 1.41 0.09 0.00 0.00 178.44 179.10 3bj3 n HIS 97 N -2.86 -2.12 -2.35 1.13 8.25 -0.83 -4.90 115.22 111.54 3bj3 n HIS 97 Ca 0.01 0.88 -0.43 0.00 -0.26 0.00 0.00 57.72 57.92 3bj3 n HIS 97 Cb 0.57 -4.35 -0.02 0.00 1.12 0.00 0.00 29.99 27.31 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 -3.52 4.14 0.21 1.59 1.01 0.91 -4.96 120.40 119.78 3bj3 s VAL 98 Ca 0.25 1.35 -0.32 0.00 0.00 0.00 0.00 61.98 63.26 3bj3 s VAL 98 Cb -0.12 -3.95 -0.12 0.00 0.00 0.00 0.00 36.38 32.19 3bj3 s VAL 98 CO 0.81 -0.20 1.71 -0.67 0.00 0.00 0.00 175.10 176.75 3bj3 n ASP 99 N 6.98 3.92 0.29 3.32 -0.08 -1.26 -4.81 116.55 124.90 3bj3 n ASP 99 Ca 0.15 1.06 0.18 0.00 -1.51 0.00 0.00 54.79 54.68 3bj3 n ASP 99 Cb 0.45 -1.56 0.96 0.00 2.34 0.00 0.00 41.12 43.31 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 6.68 0.00 0.00 -0.67 0.13 -1.97 -1.52 132.00 134.65 3bj3 h PRO 100 Ca -0.43 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.66 3bj3 h PRO 100 Cb 1.21 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.33 3bj3 h PRO 100 CO 0.95 0.00 -0.16 0.22 -0.23 0.00 0.00 178.00 178.78 3bj3 h ASP 101 N 0.00 0.00 0.10 1.44 3.58 -2.01 -2.78 116.42 116.75 3bj3 h ASP 101 Ca 0.03 0.00 -0.08 0.00 0.42 0.00 0.00 57.03 57.40 3bj3 h ASP 101 Cb 0.34 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.38 3bj3 h ASP 101 CO -0.00 0.16 -0.26 0.78 -2.88 0.00 0.00 179.24 177.03 3bj3 h ASN 102 N 0.00 0.27 -0.96 2.28 2.35 -1.63 -2.11 115.58 115.77 3bj3 h ASN 102 Ca -0.00 -0.08 0.03 0.00 -0.55 0.00 0.00 56.30 55.69 3bj3 h ASN 102 Cb 0.43 -0.07 -0.05 0.00 0.05 0.00 0.00 38.32 38.68 3bj3 h ASN 102 CO 0.02 0.54 0.63 -0.26 -1.65 0.00 0.00 177.43 176.71 3bj3 h PHE 103 N 0.24 1.18 -0.27 1.19 0.04 -1.63 -0.72 116.94 116.97 3bj3 h PHE 103 Ca 0.04 0.03 -0.15 0.00 2.80 0.00 0.00 57.97 60.69 3bj3 h PHE 103 Cb 0.60 -0.39 -0.00 0.00 2.20 0.00 0.00 35.95 38.36 3bj3 h PHE 103 CO 0.01 0.70 -0.40 0.87 -0.60 0.00 0.00 178.31 178.88 3bj3 h LYS 104 N 1.23 0.74 -0.31 1.51 1.57 -1.55 -1.09 116.57 118.68 3bj3 h LYS 104 Ca 0.37 -0.44 0.03 0.00 -1.87 0.00 0.00 60.65 58.74 3bj3 h LYS 104 Cb -0.04 0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 3bj3 h LYS 104 CO -0.11 1.07 0.11 -0.07 -0.57 0.00 0.00 179.45 179.89 3bj3 h LEU 105 N 0.49 0.13 -0.36 2.94 3.38 -1.18 0.12 115.31 120.82 3bj3 h LEU 105 Ca 0.03 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 3bj3 h LEU 105 Cb 1.00 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.75 3bj3 h LEU 105 CO 0.09 0.11 0.09 0.25 0.09 0.00 0.00 178.44 179.08 3bj3 h LEU 106 N 0.25 0.54 -0.62 1.67 5.85 -1.15 -2.22 115.31 119.64 3bj3 h LEU 106 Ca 0.14 -0.23 0.11 0.00 0.84 0.00 0.00 57.88 58.75 3bj3 h LEU 106 Cb 0.10 -0.14 -0.08 0.00 0.37 0.00 0.00 40.66 40.91 3bj3 h LEU 106 CO -0.14 0.63 0.17 0.28 -0.34 0.00 0.00 178.44 179.04 3bj3 h SER 107 N 0.43 0.09 -0.78 1.25 0.02 -1.00 -1.13 113.55 112.43 3bj3 h SER 107 Ca 0.11 0.10 -0.04 0.00 -0.84 0.00 0.00 61.79 61.12 3bj3 h SER 107 Cb 0.29 0.12 -0.03 0.00 0.14 0.00 0.00 62.40 62.92 3bj3 h SER 107 CO 0.00 0.05 0.31 0.44 -1.14 0.00 0.00 176.83 176.49 3bj3 h ASP 108 N 0.31 1.07 -0.52 3.07 3.32 -0.56 -1.49 116.42 121.63 3bj3 h ASP 108 Ca 0.33 -0.17 -0.01 0.00 0.02 0.00 0.00 57.03 57.20 3bj3 h ASP 108 Cb 0.47 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.72 3bj3 h ASP 108 CO -0.38 0.95 0.29 0.00 -1.72 0.00 0.00 179.24 178.39 3bj3 h LEU 110 N 0.69 -0.05 -0.55 0.00 5.85 -1.08 -0.77 115.31 119.40 3bj3 h LEU 110 Ca 0.18 0.02 0.07 0.00 0.84 0.00 0.00 57.88 58.99 3bj3 h LEU 110 Cb 0.03 0.04 -0.06 0.00 0.37 0.00 0.00 40.66 41.03 3bj3 h LEU 110 CO -0.03 -0.02 0.23 0.74 -0.34 0.00 0.00 178.44 179.02 3bj3 h THR 111 N 0.01 0.85 -0.37 1.05 2.02 -1.07 0.19 112.91 115.59 3bj3 h THR 111 Ca 0.03 -0.15 -0.11 0.00 0.77 0.00 0.00 66.41 66.95 3bj3 h THR 111 Cb 0.04 0.38 -0.01 0.00 -1.74 0.00 0.00 68.15 66.82 3bj3 h THR 111 CO -0.06 0.08 -0.23 0.40 0.37 0.00 0.00 175.52 176.08 3bj3 h ILE 112 N 0.43 1.27 -0.58 3.11 2.04 -1.21 0.65 117.51 123.21 3bj3 h ILE 112 Ca 0.26 -1.33 -0.04 0.00 1.00 0.00 0.00 64.86 64.76 3bj3 h ILE 112 Cb 0.27 1.23 -0.03 0.00 -0.74 0.00 0.00 36.82 37.55 3bj3 h ILE 112 CO -0.24 0.44 0.20 0.58 0.00 0.00 0.00 178.15 179.13 3bj3 h VAL 113 N 0.64 1.24 -0.40 1.67 2.07 -0.62 -1.59 116.25 119.25 3bj3 h VAL 113 Ca 0.09 -0.78 -0.07 0.00 0.82 0.00 0.00 66.70 66.76 3bj3 h VAL 113 Cb 0.72 0.64 -0.01 0.00 -1.52 0.00 0.00 31.29 31.13 3bj3 h VAL 113 CO 0.06 0.30 -0.01 0.58 0.02 0.00 0.00 177.57 178.51 3bj3 h VAL 114 N 0.82 1.26 -0.63 2.57 2.07 -0.22 -2.69 116.25 119.43 3bj3 h VAL 114 Ca 0.19 -1.04 0.05 0.00 0.82 0.00 0.00 66.70 66.73 3bj3 h VAL 114 Cb 0.26 1.14 -0.05 0.00 -1.52 0.00 0.00 31.29 31.11 3bj3 h VAL 114 CO -0.01 0.35 0.34 0.00 0.02 0.00 0.00 177.57 178.27 3bj3 h ALA 115 N 0.88 0.83 -0.03 1.67 0.00 0.37 -0.68 119.26 122.30 3bj3 h ALA 115 Ca 0.11 0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.94 3bj3 h ALA 115 Cb 0.50 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 3bj3 h ALA 115 CO 0.02 0.02 -0.43 0.00 0.00 0.00 0.00 179.25 178.87 3bj3 h ALA 116 N 1.32 1.24 0.03 0.00 0.00 -1.25 -1.24 119.26 119.37 3bj3 h ALA 116 Ca 0.28 -0.40 -0.05 0.00 0.00 0.00 0.00 54.91 54.73 3bj3 h ALA 116 Cb 0.16 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 17.88 3bj3 h ALA 116 CO -0.17 0.56 -0.23 0.37 0.00 0.00 0.00 179.25 179.77 3bj3 h GLN 117 N 0.05 0.10 0.00 0.00 4.15 -1.11 -3.38 115.11 114.93 3bj3 h GLN 117 Ca 0.00 -0.15 -0.03 0.00 0.77 0.00 0.00 58.65 59.24 3bj3 h GLN 117 Cb 0.78 0.05 -0.00 0.00 0.21 0.00 0.00 27.48 28.52 3bj3 h GLN 117 CO 0.06 1.03 -0.38 -0.07 -1.93 0.00 0.00 178.83 177.53 3bj3 h LEU 118 N -0.75 0.00 0.00 -2.39 3.38 -1.15 -3.49 115.31 110.91 3bj3 h LEU 118 Ca -0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.93 3bj3 h LEU 118 Cb 1.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.88 3bj3 h LEU 118 CO 0.04 0.14 0.00 0.61 0.09 0.00 0.00 178.44 179.32 3bj3 n GLY 119 N 1.16 3.06 0.35 0.83 0.00 -0.47 -2.94 105.19 107.18 3bj3 n GLY 119 Ca 0.02 -0.31 0.18 0.00 0.00 0.00 0.00 46.02 45.91 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 1.57 -1.95 0.12 116.57 117.92 3bj3 h LYS 120 Ca 0.00 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.70 3bj3 h LYS 120 Cb 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 3bj3 h LYS 120 CO 0.00 0.00 -0.40 0.00 -0.57 0.00 0.00 179.45 178.48 3bj3 h ALA 121 N 1.49 1.21 -0.39 3.86 0.00 -1.94 -3.34 119.26 120.16 3bj3 h ALA 121 Ca 0.07 -0.37 -0.67 0.00 0.00 0.00 0.00 54.91 53.94 3bj3 h ALA 121 Cb 0.73 -0.06 -0.05 0.00 0.00 0.00 0.00 17.79 18.40 3bj3 h ALA 121 CO -0.00 0.50 2.58 0.34 0.00 0.00 0.00 179.25 182.67 3bj3 n PHE 122 N -3.88 3.86 -2.07 0.00 7.35 0.41 -4.86 117.46 118.26 3bj3 n PHE 122 Ca -0.01 -2.76 -0.25 0.00 -0.76 0.00 0.00 57.45 53.66 3bj3 n PHE 122 Cb 0.46 -2.54 0.17 0.00 0.35 0.00 0.00 39.48 37.91 3bj3 n PHE 122 CO 0.00 0.00 0.00 -1.13 -0.76 0.00 0.00 176.76 174.87 3bj3 n SER 123 N 7.62 0.45 -0.23 -2.13 3.41 -1.26 -4.74 113.62 116.73 3bj3 n SER 123 Ca 0.50 -1.63 -0.07 0.00 -0.26 0.00 0.00 58.87 57.41 3bj3 n SER 123 Cb 0.42 -0.84 0.04 0.00 -0.26 0.00 0.00 64.21 63.58 3bj3 n SER 123 CO 0.00 0.00 0.00 1.23 -0.16 0.00 0.00 175.04 176.11 3bj3 h GLY 124 N -1.29 1.05 1.49 5.00 0.00 -1.94 0.39 103.07 107.77 3bj3 h GLY 124 Ca -0.37 -0.58 -0.12 0.00 0.00 0.00 0.00 47.33 46.26 3bj3 h GLY 124 CO 0.29 0.55 -0.35 0.83 0.00 0.00 0.00 176.54 177.86 3bj3 h GLU 125 N 0.92 0.57 -0.04 4.80 4.39 -1.97 0.12 114.58 123.38 3bj3 h GLU 125 Ca 0.22 -0.27 -0.02 0.00 0.34 0.00 0.00 59.36 59.63 3bj3 h GLU 125 Cb 0.22 -0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 28.86 3bj3 h GLU 125 CO -0.02 0.84 -0.06 0.28 -1.16 0.00 0.00 179.01 178.89 3bj3 h VAL 126 N 0.48 1.42 -0.59 3.13 2.07 -1.83 -2.55 116.25 118.38 3bj3 h VAL 126 Ca 0.05 -1.33 0.06 0.00 0.82 0.00 0.00 66.70 66.30 3bj3 h VAL 126 Cb 0.83 2.22 -0.03 0.00 -1.52 0.00 0.00 31.29 32.79 3bj3 h VAL 126 CO 0.07 0.36 0.39 -0.61 0.02 0.00 0.00 177.57 177.80 3bj3 h GLN 127 N -0.40 0.55 -0.05 1.57 4.15 -0.20 -1.08 115.11 119.65 3bj3 h GLN 127 Ca 0.00 -0.03 0.02 0.00 0.77 0.00 0.00 58.65 59.41 3bj3 h GLN 127 Cb 0.61 -0.12 -0.02 0.00 0.21 0.00 0.00 27.48 28.16 3bj3 h GLN 127 CO 0.01 0.37 -0.06 0.00 -1.93 0.00 0.00 178.83 177.22 3bj3 h ALA 128 N 1.68 -0.02 -0.68 3.38 0.00 -0.63 0.12 119.26 123.11 3bj3 h ALA 128 Ca 0.25 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 55.14 3bj3 h ALA 128 Cb 0.27 0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.15 3bj3 h ALA 128 CO -0.07 -0.54 0.24 0.00 0.00 0.00 0.00 179.25 178.88 3bj3 h ALA 129 N 0.95 0.88 -0.59 0.00 0.00 -1.08 -1.41 119.26 118.03 3bj3 h ALA 129 Ca 0.04 -0.20 -0.10 0.00 0.00 0.00 0.00 54.91 54.65 3bj3 h ALA 129 Cb 0.14 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 3bj3 h ALA 129 CO -0.10 0.53 -0.02 0.35 0.00 0.00 0.00 179.25 180.02 3bj3 h PHE 130 N 0.97 1.14 -0.42 0.00 3.04 -1.07 -1.82 116.94 118.78 3bj3 h PHE 130 Ca 0.22 -0.20 -0.15 0.00 3.98 0.00 0.00 57.97 61.82 3bj3 h PHE 130 Cb 0.26 -0.29 -0.01 0.00 2.56 0.00 0.00 35.95 38.46 3bj3 h PHE 130 CO 0.02 1.01 -0.32 0.37 -2.02 0.00 0.00 178.31 177.37 3bj3 h GLN 131 N 0.95 0.96 -0.54 1.11 5.75 -0.64 -0.30 115.11 122.39 3bj3 h GLN 131 Ca 0.16 -0.47 0.03 0.00 -0.15 0.00 0.00 58.65 58.22 3bj3 h GLN 131 Cb 0.57 -0.00 -0.04 0.00 1.07 0.00 0.00 27.48 29.09 3bj3 h GLN 131 CO 0.03 1.13 0.31 -0.22 -2.65 0.00 0.00 178.83 177.44 3bj3 h LYS 132 N 0.79 0.60 -0.07 1.69 3.64 -1.21 0.31 116.57 122.32 3bj3 h LYS 132 Ca 0.08 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.42 3bj3 h LYS 132 Cb 0.91 -0.14 -0.00 0.00 -0.41 0.00 0.00 32.23 32.60 3bj3 h LYS 132 CO 0.09 0.40 0.02 0.35 -2.27 0.00 0.00 179.45 178.04 3bj3 h PHE 133 N 0.62 0.10 -0.68 1.91 3.57 -1.21 -1.83 116.94 119.42 3bj3 h PHE 133 Ca 0.22 -0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.69 3bj3 h PHE 133 Cb 0.05 -0.03 -0.03 0.00 2.79 0.00 0.00 35.95 38.73 3bj3 h PHE 133 CO -0.07 0.24 0.32 -0.07 -2.23 0.00 0.00 178.31 176.50 3bj3 h LEU 134 N -0.06 0.87 -0.76 0.59 3.38 -0.80 -1.42 115.31 117.11 3bj3 h LEU 134 Ca 0.02 -0.09 0.05 0.00 0.09 0.00 0.00 57.88 57.94 3bj3 h LEU 134 Cb 0.18 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 40.65 3bj3 h LEU 134 CO -0.00 0.74 0.47 0.28 0.09 0.00 0.00 178.44 180.02 3bj3 h SER 135 N 0.96 0.74 -0.39 -0.43 0.02 -0.17 0.14 113.55 114.43 3bj3 h SER 135 Ca 0.24 0.01 -0.09 0.00 -0.84 0.00 0.00 61.79 61.10 3bj3 h SER 135 Cb 0.10 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 62.49 3bj3 h SER 135 CO -0.03 0.49 -0.13 0.58 -1.14 0.00 0.00 176.83 176.60 3bj3 h VAL 136 N 0.88 1.28 -0.16 2.27 2.07 -0.99 -1.57 116.25 120.03 3bj3 h VAL 136 Ca 0.32 -1.23 -0.01 0.00 0.82 0.00 0.00 66.70 66.60 3bj3 h VAL 136 Cb 0.10 1.27 -0.01 0.00 -1.52 0.00 0.00 31.29 31.14 3bj3 h VAL 136 CO -0.15 0.41 0.05 0.58 0.02 0.00 0.00 177.57 178.48 3bj3 h VAL 137 N 0.57 1.18 -0.33 2.57 2.07 -0.77 -0.73 116.25 120.82 3bj3 h VAL 137 Ca 0.09 -0.57 -0.01 0.00 0.82 0.00 0.00 66.70 67.03 3bj3 h VAL 137 Cb 0.66 1.26 -0.02 0.00 -1.52 0.00 0.00 31.29 31.68 3bj3 h VAL 137 CO 0.05 0.17 0.16 0.58 0.02 0.00 0.00 177.57 178.55 3bj3 h VAL 138 N 0.08 1.15 -0.94 2.57 2.07 -0.73 -1.39 116.25 119.06 3bj3 h VAL 138 Ca 0.05 -0.43 0.08 0.00 0.82 0.00 0.00 66.70 67.22 3bj3 h VAL 138 Cb 0.22 0.83 -0.07 0.00 -1.52 0.00 0.00 31.29 30.76 3bj3 h VAL 138 CO -0.00 0.16 0.59 -1.28 0.02 0.00 0.00 177.57 177.06 3bj3 h SER 139 N 0.40 0.91 0.80 0.57 0.87 -1.17 -1.98 113.55 113.95 3bj3 h SER 139 Ca 0.11 0.02 -0.06 0.00 -1.23 0.00 0.00 61.79 60.64 3bj3 h SER 139 Cb 0.10 -0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 61.89 3bj3 h SER 139 CO -0.02 0.56 -0.27 0.00 -0.53 0.00 0.00 176.83 176.58 3bj3 h ALA 140 N 1.45 1.06 0.00 6.23 0.00 -0.44 -3.25 119.26 124.31 3bj3 h ALA 140 Ca 0.42 -0.24 -0.21 0.00 0.00 0.00 0.00 54.91 54.88 3bj3 h ALA 140 Cb 0.25 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.97 3bj3 h ALA 140 CO -0.20 0.33 -1.20 -0.07 0.00 0.00 0.00 179.25 178.11 3bj3 h LEU 141 N 0.00 0.00-10.31 0.00 3.38 -0.82 -3.40 115.31 104.16 3bj3 h LEU 141 Ca -0.00 0.00 -0.45 0.00 0.09 0.00 0.00 57.88 57.52 3bj3 h LEU 141 Cb 0.74 0.00 0.17 0.00 0.09 0.00 0.00 40.66 41.66 3bj3 h LEU 141 CO 0.03 0.83 0.15 -0.83 0.09 0.00 0.00 178.44 178.72 3bj3 s GLY 142 N -4.80 1.56 0.25 0.83 0.00 -0.79 -4.17 107.32 100.20 3bj3 s GLY 142 Ca -0.01 -0.32 -0.31 0.00 0.00 0.00 0.00 44.72 44.08 3bj3 s GLY 142 CO 0.81 0.32 1.61 1.17 0.00 0.00 0.00 173.10 177.01 3bj3 n LYS 143 N -4.37 2.59 -3.29 2.90 4.81 -1.26 -4.87 118.16 114.67 3bj3 n LYS 143 Ca 0.05 0.93 -0.42 0.00 -0.87 0.00 0.00 58.31 57.99 3bj3 n LYS 143 Cb 0.57 -2.71 -0.08 0.00 0.02 0.00 0.00 35.03 32.82 3bj3 n LYS 143 CO 0.00 0.00 0.00 -0.65 1.17 0.00 0.00 177.40 177.92 3bj3 s GLN 144 N 0.14 3.27 0.00 1.64 -1.52 -1.26 -4.88 119.66 117.05 3bj3 s GLN 144 Ca 0.69 -0.57 0.23 0.00 -1.95 0.00 0.00 55.36 53.77 3bj3 s GLN 144 Cb -0.53 -3.92 0.21 0.00 -0.22 0.00 0.00 33.01 28.55 3bj3 s GLN 144 CO 0.43 -0.79 1.21 0.66 -0.25 0.00 0.00 175.29 176.54 3bj3 n TYR 145 N 5.68 0.00 -0.01 0.91 4.01 -1.26 -5.18 117.16 121.31 3bj3 n TYR 145 Ca -0.06 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.68 3bj3 n TYR 145 Cb 0.48 -0.14 0.00 0.00 -0.31 0.00 0.00 39.34 39.36 3bj3 n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12