#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bj3 s LEU 2 N 0.00 4.38 0.92 -3.43 1.43 -1.26 -5.06 118.68 115.66 3bj3 s LEU 2 Ca 0.00 1.51 -0.12 0.00 -1.03 0.00 0.00 54.13 54.49 3bj3 s LEU 2 Cb 0.00 -3.39 0.14 0.00 0.03 0.00 0.00 46.19 42.98 3bj3 s LEU 2 CO 0.00 -0.15 1.12 -0.94 0.23 0.00 0.00 176.35 176.61 3bj3 s SER 3 N 0.66 3.37 0.22 2.29 1.04 -1.26 -4.86 113.70 115.16 3bj3 s SER 3 Ca 0.45 1.05 -0.09 0.00 0.48 0.00 0.00 55.95 57.84 3bj3 s SER 3 Cb -0.20 -1.66 0.18 0.00 0.10 0.00 0.00 66.02 64.44 3bj3 s SER 3 CO 0.25 -2.65 1.89 0.28 0.98 0.00 0.00 173.24 173.99 3bj3 h SER 4 N -1.56 0.93 -0.55 7.02 0.02 -1.99 -2.21 113.55 115.21 3bj3 h SER 4 Ca -0.51 -0.03 0.11 0.00 -0.84 0.00 0.00 61.79 60.52 3bj3 h SER 4 Cb 1.33 -0.23 -0.09 0.00 0.14 0.00 0.00 62.40 63.55 3bj3 h SER 4 CO 0.61 0.67 0.03 0.50 -1.14 0.00 0.00 176.83 177.50 3bj3 h LYS 5 N 1.09 0.14 0.31 3.45 3.64 -1.99 -1.16 116.57 122.06 3bj3 h LYS 5 Ca 0.30 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.65 3bj3 h LYS 5 Cb -0.12 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.67 3bj3 h LYS 5 CO -0.06 0.09 -0.15 -0.44 -2.27 0.00 0.00 179.45 176.62 3bj3 h ASP 6 N 0.14 -0.35 -0.92 4.20 3.32 -1.82 -0.27 116.42 120.72 3bj3 h ASP 6 Ca 0.28 -0.00 0.13 0.00 0.02 0.00 0.00 57.03 57.45 3bj3 h ASP 6 Cb 0.43 0.09 -0.07 0.00 0.22 0.00 0.00 39.33 40.00 3bj3 h ASP 6 CO -0.44 -0.23 0.59 0.11 -1.72 0.00 0.00 179.24 177.55 3bj3 h LYS 7 N -0.43 0.80 -0.25 3.56 1.57 -1.30 -0.71 116.57 119.81 3bj3 h LYS 7 Ca -0.04 -0.05 -0.11 0.00 -1.87 0.00 0.00 60.65 58.58 3bj3 h LYS 7 Cb 0.33 -0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.46 3bj3 h LYS 7 CO 0.07 0.53 -0.28 0.22 -0.57 0.00 0.00 179.45 179.42 3bj3 h ASP 8 N 0.83 0.68 -0.56 0.86 -0.00 -0.93 -0.82 116.42 116.47 3bj3 h ASP 8 Ca 0.46 -0.48 -0.11 0.00 -0.00 0.00 0.00 57.03 56.89 3bj3 h ASP 8 Cb 0.58 -0.19 -0.02 0.00 -0.00 0.00 0.00 39.33 39.70 3bj3 h ASP 8 CO -0.22 1.03 -0.06 0.00 -0.00 0.00 0.00 179.24 179.99 3bj3 h ALA 9 N 0.67 0.80 -0.28 -0.78 0.00 -0.47 -1.79 119.26 117.42 3bj3 h ALA 9 Ca 0.04 -0.34 -0.10 0.00 0.00 0.00 0.00 54.91 54.51 3bj3 h ALA 9 Cb 0.85 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 3bj3 h ALA 9 CO 0.07 0.67 -0.20 0.28 0.00 0.00 0.00 179.25 180.07 3bj3 h VAL 10 N 0.94 1.30 -0.45 0.00 2.07 -1.10 -1.80 116.25 117.22 3bj3 h VAL 10 Ca 0.15 -1.33 -0.08 0.00 0.82 0.00 0.00 66.70 66.26 3bj3 h VAL 10 Cb 0.63 1.55 -0.02 0.00 -1.52 0.00 0.00 31.29 31.93 3bj3 h VAL 10 CO 0.04 0.42 -0.07 0.11 0.02 0.00 0.00 177.57 178.10 3bj3 h LYS 11 N 0.37 0.78 -0.17 1.57 1.57 -1.11 -1.29 116.57 118.28 3bj3 h LYS 11 Ca 0.05 -0.24 -0.01 0.00 -1.87 0.00 0.00 60.65 58.59 3bj3 h LYS 11 Cb 0.74 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.97 3bj3 h LYS 11 CO 0.05 0.83 0.06 0.00 -0.57 0.00 0.00 179.45 179.82 3bj3 h ALA 12 N 1.21 0.22 -0.34 3.86 0.00 -1.28 0.16 119.26 123.10 3bj3 h ALA 12 Ca 0.13 -0.12 0.06 0.00 0.00 0.00 0.00 54.91 54.98 3bj3 h ALA 12 Cb 0.53 -0.07 -0.06 0.00 0.00 0.00 0.00 17.79 18.20 3bj3 h ALA 12 CO 0.03 -0.17 -0.02 1.25 0.00 0.00 0.00 179.25 180.34 3bj3 h LEU 13 N 0.11 -0.19 -0.82 0.00 5.85 -1.24 0.15 115.31 119.18 3bj3 h LEU 13 Ca 0.06 0.09 -0.06 0.00 0.84 0.00 0.00 57.88 58.80 3bj3 h LEU 13 Cb 0.21 0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.37 3bj3 h LEU 13 CO -0.00 -0.06 0.21 -0.25 -0.34 0.00 0.00 178.44 178.00 3bj3 h TRP 14 N 0.07 1.13 -0.49 1.25 2.91 -1.06 -0.74 115.95 119.01 3bj3 h TRP 14 Ca 0.17 -0.11 0.07 0.00 1.13 0.00 0.00 58.89 60.14 3bj3 h TRP 14 Cb 0.24 -0.33 -0.06 0.00 -0.51 0.00 0.00 29.16 28.50 3bj3 h TRP 14 CO -0.26 0.90 0.16 0.78 -1.03 0.00 0.00 178.44 178.98 3bj3 h GLY 15 N 1.09 0.64 1.57 2.65 0.00 -0.15 -2.10 103.07 106.77 3bj3 h GLY 15 Ca 0.23 -0.08 -0.07 0.00 0.00 0.00 0.00 47.33 47.40 3bj3 h GLY 15 CO -0.01 -0.01 -0.13 0.50 0.00 0.00 0.00 176.54 176.90 3bj3 h LYS 16 N 0.32 0.51 0.00 4.80 1.57 0.24 -3.08 116.57 120.93 3bj3 h LYS 16 Ca 0.24 -0.15 -0.16 0.00 -1.87 0.00 0.00 60.65 58.71 3bj3 h LYS 16 Cb 0.27 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.50 3bj3 h LYS 16 CO -0.26 0.63 -0.75 -0.84 -0.57 0.00 0.00 179.45 177.67 3bj3 h ILE 17 N 0.47 1.32 -0.33 1.86 3.07 -0.97 -3.43 117.51 119.51 3bj3 h ILE 17 Ca 0.09 -2.78 0.04 0.00 1.55 0.00 0.00 64.86 63.75 3bj3 h ILE 17 Cb 0.50 2.60 -0.04 0.00 -0.27 0.00 0.00 36.82 39.61 3bj3 h ILE 17 CO 0.03 0.73 -0.17 0.00 -1.05 0.00 0.00 178.15 177.69 3bj3 n ALA 18 N -2.30 -0.15 -0.23 0.16 0.00 -0.81 0.96 120.51 118.13 3bj3 n ALA 18 Ca 0.01 0.30 -0.06 0.00 0.00 0.00 0.00 53.44 53.68 3bj3 n ALA 18 Cb 0.82 -0.08 -0.06 0.00 0.00 0.00 0.00 19.45 20.13 3bj3 n ALA 18 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 3bj3 n ASP 19 N -4.44 -0.59 -1.52 0.00 2.03 -1.26 -2.85 116.55 107.91 3bj3 n ASP 19 Ca 0.02 1.16 0.08 0.00 0.52 0.00 0.00 54.79 56.57 3bj3 n ASP 19 Cb 0.10 -0.21 0.33 0.00 -0.72 0.00 0.00 41.12 40.62 3bj3 n ASP 19 CO 0.00 0.00 0.00 2.29 -1.92 0.00 0.00 177.20 177.57 3bj3 n LYS 20 N -4.41 3.67 -0.20 -0.67 0.00 0.27 -4.63 118.16 112.19 3bj3 n LYS 20 Ca 0.01 -2.62 0.00 0.00 -0.00 0.00 0.00 58.31 55.70 3bj3 n LYS 20 Cb 0.15 -1.91 0.11 0.00 -0.00 0.00 0.00 35.03 33.37 3bj3 n LYS 20 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3bj3 h ALA 21 N 3.96 0.74 -0.75 0.58 0.00 -1.55 0.78 119.26 123.02 3bj3 h ALA 21 Ca 0.00 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 3bj3 h ALA 21 Cb 1.43 0.11 -0.04 0.00 0.00 0.00 0.00 17.79 19.29 3bj3 h ALA 21 CO 0.26 -0.25 0.43 0.93 0.00 0.00 0.00 179.25 180.61 3bj3 h GLU 22 N 0.33 1.03 0.02 0.00 4.39 -1.86 0.53 114.58 119.02 3bj3 h GLU 22 Ca 0.30 -0.11 -0.00 0.00 0.34 0.00 0.00 59.36 59.89 3bj3 h GLU 22 Cb 0.41 -0.21 0.00 0.00 -0.10 0.00 0.00 28.75 28.86 3bj3 h GLU 22 CO -0.34 0.75 -0.01 1.49 -1.16 0.00 0.00 179.01 179.73 3bj3 h GLU 23 N 1.03 -0.03 -0.80 2.33 4.57 -1.61 -0.21 114.58 119.86 3bj3 h GLU 23 Ca 0.27 0.00 0.10 0.00 -1.18 0.00 0.00 59.36 58.55 3bj3 h GLU 23 Cb 0.01 0.01 -0.07 0.00 -0.16 0.00 0.00 28.75 28.53 3bj3 h GLU 23 CO -0.05 0.30 0.44 0.82 -1.18 0.00 0.00 179.01 179.35 3bj3 h ILE 24 N -0.36 0.87 -0.65 2.32 2.04 -0.70 0.35 117.51 121.38 3bj3 h ILE 24 Ca -0.00 -0.25 -0.01 0.00 1.00 0.00 0.00 64.86 65.59 3bj3 h ILE 24 Cb 0.35 0.08 -0.03 0.00 -0.74 0.00 0.00 36.82 36.48 3bj3 h ILE 24 CO 0.01 0.13 0.36 1.23 0.00 0.00 0.00 178.15 179.87 3bj3 h GLY 25 N 0.73 0.97 0.94 5.37 0.00 -0.72 -0.51 103.07 109.86 3bj3 h GLY 25 Ca 0.40 -0.44 -0.03 0.00 0.00 0.00 0.00 47.33 47.25 3bj3 h GLY 25 CO -0.27 0.43 -0.33 0.00 0.00 0.00 0.00 176.54 176.37 3bj3 h ALA 26 N 1.17 -0.89 -0.59 3.60 0.00 0.18 -1.62 119.26 121.11 3bj3 h ALA 26 Ca 0.23 -0.19 -0.08 0.00 0.00 0.00 0.00 54.91 54.87 3bj3 h ALA 26 Cb 0.04 0.38 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 3bj3 h ALA 26 CO -0.04 -1.00 0.05 -0.44 0.00 0.00 0.00 179.25 177.82 3bj3 h ASP 27 N -0.88 0.95 -0.50 0.00 3.32 -0.91 -1.94 116.42 116.45 3bj3 h ASP 27 Ca -0.08 -0.23 -0.11 0.00 0.02 0.00 0.00 57.03 56.63 3bj3 h ASP 27 Cb 0.69 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.97 3bj3 h ASP 27 CO 0.11 0.98 -0.09 0.00 -1.72 0.00 0.00 179.24 178.52 3bj3 h ALA 28 N 1.13 0.84 -0.31 3.45 0.00 -1.07 0.72 119.26 124.02 3bj3 h ALA 28 Ca 0.18 -0.34 -0.11 0.00 0.00 0.00 0.00 54.91 54.64 3bj3 h ALA 28 Cb 0.46 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 3bj3 h ALA 28 CO 0.02 0.66 -0.25 1.25 0.00 0.00 0.00 179.25 180.92 3bj3 h LEU 29 N 0.88 0.61 -0.84 0.00 5.85 -1.12 -2.19 115.31 118.50 3bj3 h LEU 29 Ca 0.14 -0.22 -0.07 0.00 0.84 0.00 0.00 57.88 58.58 3bj3 h LEU 29 Cb 0.64 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.47 3bj3 h LEU 29 CO 0.04 0.85 0.11 1.23 -0.34 0.00 0.00 178.44 180.33 3bj3 h GLY 30 N 1.01 1.05 0.79 3.75 0.00 -0.93 -2.06 103.07 106.67 3bj3 h GLY 30 Ca 0.07 -0.66 0.02 0.00 0.00 0.00 0.00 47.33 46.76 3bj3 h GLY 30 CO 0.05 0.61 -0.02 3.21 0.00 0.00 0.00 176.54 180.40 3bj3 h ARG 31 N 0.92 0.01 0.02 4.80 3.08 -0.67 -2.62 114.38 119.91 3bj3 h ARG 31 Ca 0.19 -0.00 0.03 0.00 0.07 0.00 0.00 59.98 60.27 3bj3 h ARG 31 Cb 0.38 -0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.40 3bj3 h ARG 31 CO 0.01 0.01 -0.21 1.98 -1.07 0.00 0.00 179.97 180.68 3bj3 h MET 32 N 0.01 -0.33 -0.92 0.04 4.05 -1.12 0.43 114.93 117.09 3bj3 h MET 32 Ca 0.05 0.02 0.04 0.00 -0.28 0.00 0.00 59.70 59.54 3bj3 h MET 32 Cb 0.08 0.08 -0.05 0.00 -0.80 0.00 0.00 31.60 30.90 3bj3 h MET 32 CO -0.11 -0.22 0.60 -0.07 0.23 0.00 0.00 176.91 177.34 3bj3 h LEU 33 N -0.35 0.98 0.05 3.39 3.38 -1.39 0.24 115.31 121.62 3bj3 h LEU 33 Ca 0.05 -0.01 -0.08 0.00 0.09 0.00 0.00 57.88 57.94 3bj3 h LEU 33 Cb 0.41 -0.22 0.01 0.00 0.09 0.00 0.00 40.66 40.95 3bj3 h LEU 33 CO -0.18 0.67 -0.36 0.00 0.09 0.00 0.00 178.44 178.65 3bj3 h ALA 34 N 1.47 -0.02 0.00 1.53 0.00 -1.23 -3.28 119.26 117.73 3bj3 h ALA 34 Ca 0.37 -0.61 -0.14 0.00 0.00 0.00 0.00 54.91 54.54 3bj3 h ALA 34 Cb 0.05 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 3bj3 h ALA 34 CO -0.12 0.18 -0.67 0.28 0.00 0.00 0.00 179.25 178.92 3bj3 h VAL 35 N -0.76 1.27 -2.34 0.00 2.07 -0.02 -3.37 116.25 113.10 3bj3 h VAL 35 Ca -0.07 -2.47 -0.59 0.00 0.82 0.00 0.00 66.70 64.40 3bj3 h VAL 35 Cb 1.26 2.41 -0.40 0.00 -1.52 0.00 0.00 31.29 33.05 3bj3 h VAL 35 CO 0.05 0.65 -0.90 -1.22 0.02 0.00 0.00 177.57 176.17 3bj3 n TYR 36 N -3.44 0.54 0.28 1.57 4.01 0.83 -4.99 117.16 115.96 3bj3 n TYR 36 Ca 0.00 -3.66 0.13 0.00 -0.16 0.00 0.00 57.90 54.21 3bj3 n TYR 36 Cb 0.73 -0.18 0.62 0.00 -0.31 0.00 0.00 39.34 40.20 3bj3 n TYR 36 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3bj3 h PRO 37 N 4.88 0.00 0.00 -0.72 0.13 -1.71 -2.02 132.00 132.56 3bj3 h PRO 37 Ca 0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 3bj3 h PRO 37 Cb 0.84 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.97 3bj3 h PRO 37 CO 0.52 0.00 0.48 -0.56 -0.23 0.00 0.00 178.00 178.21 3bj3 h GLN 38 N 0.00 0.00 0.00 0.86 -0.00 -1.91 -0.73 115.11 113.33 3bj3 h GLN 38 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 3bj3 h GLN 38 Cb 0.19 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.67 3bj3 h GLN 38 CO 0.00 0.00 -0.61 1.79 -0.00 0.00 0.00 178.83 180.01 3bj3 h THR 39 N 0.00 0.00 -0.94 1.86 1.35 -1.69 -3.35 112.91 110.15 3bj3 h THR 39 Ca 0.00 -0.74 0.16 0.00 -0.55 0.00 0.00 66.41 65.28 3bj3 h THR 39 Cb 0.97 1.39 -0.08 0.00 -1.73 0.00 0.00 68.15 68.70 3bj3 h THR 39 CO 0.00 0.00 0.60 0.11 -0.25 0.00 0.00 175.52 175.98 3bj3 h LYS 40 N 0.00 0.71 -0.95 4.72 1.57 -1.34 -2.52 116.57 118.77 3bj3 h LYS 40 Ca 0.00 -0.04 0.24 0.00 -1.87 0.00 0.00 60.65 58.98 3bj3 h LYS 40 Cb 0.87 -0.16 -0.06 0.00 0.08 0.00 0.00 32.23 32.96 3bj3 h LYS 40 CO 0.00 0.47 0.64 0.00 -0.57 0.00 0.00 179.45 179.99 3bj3 h THR 41 N 0.73 0.59 0.00 -0.16 1.03 -1.76 -0.30 112.91 113.04 3bj3 h THR 41 Ca 0.48 -0.09 0.00 0.00 -0.01 0.00 0.00 66.41 66.79 3bj3 h THR 41 Cb 0.77 0.31 0.00 0.00 -1.07 0.00 0.00 68.15 68.15 3bj3 h THR 41 CO -0.25 0.05 0.00 1.88 -0.01 0.00 0.00 175.52 177.19 3bj3 h TYR 42 N 0.26 0.00 0.00 0.00 0.05 -1.74 -3.31 116.97 112.23 3bj3 h TYR 42 Ca 0.49 0.00 0.00 0.00 0.05 0.00 0.00 58.73 59.27 3bj3 h TYR 42 Cb 1.46 0.00 0.00 0.00 1.01 0.00 0.00 36.73 39.20 3bj3 h TYR 42 CO -0.00 0.00 0.00 1.19 -1.05 0.00 0.00 178.16 178.30 3bj3 n PHE 43 N -3.03 0.00 0.25 4.88 3.72 -0.18 -4.73 117.46 118.36 3bj3 n PHE 43 Ca 0.01 -0.33 0.06 0.00 -0.05 0.00 0.00 57.45 57.15 3bj3 n PHE 43 Cb 0.35 -0.03 0.27 0.00 -0.94 0.00 0.00 39.48 39.13 3bj3 n PHE 43 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58 3bj3 n SER 44 N -0.33 0.20 0.22 4.37 3.41 -0.84 -1.80 113.62 118.86 3bj3 n SER 44 Ca 0.00 0.57 0.10 0.00 -0.26 0.00 0.00 58.87 59.28 3bj3 n SER 44 Cb 0.24 -0.60 0.44 0.00 -0.26 0.00 0.00 64.21 64.03 3bj3 n SER 44 CO 0.00 0.00 0.00 1.12 -0.16 0.00 0.00 175.04 176.00 3bj3 h HIS 45 N 0.00 0.00 -3.92 7.33 2.07 -1.86 -3.43 115.15 115.34 3bj3 h HIS 45 Ca 0.00 0.00 -0.47 0.00 -2.85 0.00 0.00 60.37 57.05 3bj3 h HIS 45 Cb 0.14 0.00 0.16 0.00 2.57 0.00 0.00 27.41 30.28 3bj3 h HIS 45 CO 0.00 0.21 0.20 -1.58 -3.07 0.00 0.00 177.93 173.69 3bj3 s TRP 46 N -3.59 2.08 -0.22 6.12 0.51 -0.74 -4.99 118.94 118.11 3bj3 s TRP 46 Ca 0.01 1.20 0.13 0.00 -2.12 0.00 0.00 56.10 55.33 3bj3 s TRP 46 Cb 0.10 -3.19 0.46 0.00 -0.81 0.00 0.00 33.47 30.03 3bj3 s TRP 46 CO 0.64 -2.76 1.36 1.63 -0.51 0.00 0.00 176.95 177.31 3bj3 n LYS 47 N -4.13 1.99 -3.15 4.98 4.76 -1.26 -4.84 118.16 116.51 3bj3 n LYS 47 Ca 0.06 -3.00 0.04 0.00 -2.87 0.00 0.00 58.31 52.54 3bj3 n LYS 47 Cb 0.55 -1.74 -0.00 0.00 -1.84 0.00 0.00 35.03 32.00 3bj3 n LYS 47 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 3bj3 s ASP 48 N -2.54 -1.51 0.00 4.39 -1.08 -1.26 -5.01 116.67 109.67 3bj3 s ASP 48 Ca 0.41 0.52 0.24 0.00 -0.52 0.00 0.00 52.55 53.19 3bj3 s ASP 48 Cb 0.36 2.10 0.25 0.00 -1.46 0.00 0.00 42.92 44.17 3bj3 s ASP 48 CO 0.02 -0.28 1.23 0.18 0.52 0.00 0.00 175.17 176.84 3bj3 n LEU 49 N 5.42 0.66 -4.71 -1.34 4.77 -1.26 -4.54 117.00 116.01 3bj3 n LEU 49 Ca 0.02 -0.16 -0.42 0.00 -0.03 0.00 0.00 56.01 55.43 3bj3 n LEU 49 Cb 0.53 -0.16 -0.03 0.00 -2.33 0.00 0.00 43.42 41.42 3bj3 n LEU 49 CO -0.02 0.16 1.36 -0.55 -1.33 0.00 0.00 177.39 177.01 3bj3 s SER 50 N -3.05 6.47 0.61 -1.43 0.15 -1.26 -4.93 113.70 110.26 3bj3 s SER 50 Ca 0.10 2.72 -0.19 0.00 0.70 0.00 0.00 55.95 59.28 3bj3 s SER 50 Cb 0.17 -2.58 -0.03 0.00 -1.71 0.00 0.00 66.02 61.87 3bj3 s SER 50 CO 0.76 -0.93 1.25 -2.16 1.20 0.00 0.00 173.24 173.35 3bj3 s PRO 51 N 1.82 2.85 0.00 5.44 0.04 -1.26 -2.57 135.00 141.31 3bj3 s PRO 51 Ca 0.75 1.94 0.00 0.00 0.04 0.00 0.00 61.00 63.73 3bj3 s PRO 51 Cb -0.46 -1.93 0.00 0.00 0.04 0.00 0.00 34.50 32.15 3bj3 s PRO 51 CO 0.33 -1.33 0.00 0.41 0.04 0.00 0.00 177.00 176.45 3bj3 n GLY 52 N 0.66 1.81 3.82 0.56 0.00 -1.26 -5.07 105.19 105.72 3bj3 n GLY 52 Ca 0.14 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.81 3bj3 n GLY 52 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3bj3 s SER 53 N -1.91 7.00 0.30 1.61 1.04 -1.06 -4.91 113.70 115.76 3bj3 s SER 53 Ca 0.00 1.43 0.04 0.00 0.48 0.00 0.00 55.95 57.90 3bj3 s SER 53 Cb 0.00 -2.43 0.78 0.00 0.10 0.00 0.00 66.02 64.47 3bj3 s SER 53 CO 0.00 -0.07 1.63 0.00 0.98 0.00 0.00 173.24 175.78 3bj3 h ALA 54 N 2.98 1.34 -0.49 5.32 0.00 -1.92 -1.13 119.26 125.35 3bj3 h ALA 54 Ca -0.48 0.25 0.04 0.00 0.00 0.00 0.00 54.91 54.72 3bj3 h ALA 54 Cb 1.19 0.37 -0.04 0.00 0.00 0.00 0.00 17.79 19.31 3bj3 h ALA 54 CO 0.65 -0.53 0.26 -1.35 0.00 0.00 0.00 179.25 178.28 3bj3 h PRO 55 N 0.15 0.50 -0.26 0.00 0.11 -1.95 0.27 132.00 130.82 3bj3 h PRO 55 Ca 0.59 -0.03 0.01 0.00 0.11 0.00 0.00 66.00 66.68 3bj3 h PRO 55 Cb 1.24 -0.11 -0.02 0.00 0.11 0.00 0.00 31.00 32.22 3bj3 h PRO 55 CO -0.72 0.33 0.16 0.28 -0.21 0.00 0.00 178.00 177.84 3bj3 h VAL 56 N 0.51 1.04 0.23 3.15 2.07 -1.49 -0.39 116.25 121.37 3bj3 h VAL 56 Ca 0.21 -0.11 0.01 0.00 0.82 0.00 0.00 66.70 67.63 3bj3 h VAL 56 Cb 0.10 0.69 -0.03 0.00 -1.52 0.00 0.00 31.29 30.53 3bj3 h VAL 56 CO -0.14 0.06 -0.37 0.78 0.02 0.00 0.00 177.57 177.92 3bj3 h ASN 57 N 0.32 -1.04 -0.46 0.57 2.35 -0.82 0.41 115.58 116.90 3bj3 h ASN 57 Ca 0.10 0.11 -0.02 0.00 -0.55 0.00 0.00 56.30 55.93 3bj3 h ASN 57 Cb -0.01 0.38 -0.02 0.00 0.05 0.00 0.00 38.32 38.71 3bj3 h ASN 57 CO -0.04 -0.48 0.22 0.50 -1.65 0.00 0.00 177.43 175.98 3bj3 h LYS 58 N -0.67 0.72 0.12 0.81 1.63 -0.40 -2.04 116.57 116.74 3bj3 h LYS 58 Ca 0.00 -0.09 -0.28 0.00 -0.85 0.00 0.00 60.65 59.43 3bj3 h LYS 58 Cb 0.65 -0.13 0.01 0.00 -0.60 0.00 0.00 32.23 32.16 3bj3 h LYS 58 CO -0.15 0.58 -1.22 1.25 -3.45 0.00 0.00 179.45 176.46 3bj3 h HIS 59 N 0.71 0.65 -0.94 1.91 2.76 -0.89 -3.19 115.15 116.16 3bj3 h HIS 59 Ca 0.18 -0.44 0.14 0.00 -2.20 0.00 0.00 60.37 58.04 3bj3 h HIS 59 Cb 0.12 -0.04 -0.09 0.00 1.55 0.00 0.00 27.41 28.95 3bj3 h HIS 59 CO 0.01 1.32 0.56 0.78 -1.30 0.00 0.00 177.93 179.30 3bj3 h GLY 60 N 1.17 1.56 0.51 5.26 0.00 0.18 -1.74 103.07 110.02 3bj3 h GLY 60 Ca -0.15 -0.36 0.00 0.00 0.00 0.00 0.00 47.33 46.83 3bj3 h GLY 60 CO 0.21 0.07 -0.38 0.50 0.00 0.00 0.00 176.54 176.94 3bj3 h LYS 61 N 0.83 -0.69 -0.05 4.80 1.57 -1.39 -2.30 116.57 119.35 3bj3 h LYS 61 Ca 0.49 0.05 -0.09 0.00 -1.87 0.00 0.00 60.65 59.23 3bj3 h LYS 61 Cb 0.59 0.16 -0.01 0.00 0.08 0.00 0.00 32.23 33.04 3bj3 h LYS 61 CO -0.31 -0.46 -0.36 0.00 -0.57 0.00 0.00 179.45 177.75 3bj3 h THR 62 N -0.71 1.28 0.07 -0.16 1.03 -1.45 1.20 112.91 114.16 3bj3 h THR 62 Ca -0.01 -1.33 -0.00 0.00 -0.01 0.00 0.00 66.41 65.06 3bj3 h THR 62 Cb 0.67 1.65 0.00 0.00 -1.07 0.00 0.00 68.15 69.40 3bj3 h THR 62 CO -0.12 0.39 -0.03 0.40 -0.01 0.00 0.00 175.52 176.15 3bj3 h ILE 63 N 0.09 0.97 -0.27 0.00 1.08 -1.26 0.83 117.51 118.96 3bj3 h ILE 63 Ca 0.01 -0.11 -0.14 0.00 -0.39 0.00 0.00 64.86 64.23 3bj3 h ILE 63 Cb 0.69 1.04 -0.01 0.00 -3.07 0.00 0.00 36.82 35.47 3bj3 h ILE 63 CO 0.05 0.03 -0.42 0.24 -0.69 0.00 0.00 178.15 177.36 3bj3 h MET 64 N -0.14 0.65 -1.00 2.37 2.86 -0.72 0.37 114.93 119.32 3bj3 h MET 64 Ca -0.01 -0.34 0.17 0.00 -2.06 0.00 0.00 59.70 57.46 3bj3 h MET 64 Cb 0.11 0.01 -0.10 0.00 0.06 0.00 0.00 31.60 31.68 3bj3 h MET 64 CO 0.01 0.94 0.62 0.78 1.06 0.00 0.00 176.91 180.33 3bj3 h GLY 65 N 0.99 1.71 1.24 8.32 0.00 0.17 -0.83 103.07 114.67 3bj3 h GLY 65 Ca 0.04 -0.37 -0.17 0.00 0.00 0.00 0.00 47.33 46.84 3bj3 h GLY 65 CO 0.09 -0.01 -0.47 -1.33 0.00 0.00 0.00 176.54 174.82 3bj3 h GLY 66 N 0.80 0.89 1.14 4.60 0.00 0.25 -3.02 103.07 107.75 3bj3 h GLY 66 Ca 0.55 -0.97 -0.18 0.00 0.00 0.00 0.00 47.33 46.73 3bj3 h GLY 66 CO -0.34 0.87 -0.52 1.41 0.00 0.00 0.00 176.54 177.96 3bj3 h LEU 67 N 0.65 0.99 -0.61 3.11 3.38 -0.62 -1.43 115.31 120.78 3bj3 h LEU 67 Ca 0.04 -0.52 -0.04 0.00 0.09 0.00 0.00 57.88 57.44 3bj3 h LEU 67 Cb 1.05 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 41.49 3bj3 h LEU 67 CO 0.10 1.32 0.23 1.62 0.09 0.00 0.00 178.44 181.80 3bj3 h VAL 68 N 0.69 1.24 -0.31 1.22 3.04 -1.26 0.75 116.25 121.62 3bj3 h VAL 68 Ca 0.02 -0.76 0.07 0.00 -1.01 0.00 0.00 66.70 65.02 3bj3 h VAL 68 Cb 1.13 0.59 -0.07 0.00 -2.01 0.00 0.00 31.29 30.93 3bj3 h VAL 68 CO 0.12 0.29 -0.16 -0.78 -1.01 0.00 0.00 177.57 176.03 3bj3 h ASP 69 N 0.85 -0.55 -0.51 3.17 3.58 -1.53 0.34 116.42 121.77 3bj3 h ASP 69 Ca 0.20 0.12 0.08 0.00 0.42 0.00 0.00 57.03 57.85 3bj3 h ASP 69 Cb 0.23 0.29 -0.06 0.00 1.72 0.00 0.00 39.33 41.51 3bj3 h ASP 69 CO -0.01 -0.20 0.15 0.00 -2.88 0.00 0.00 179.24 176.30 3bj3 h ALA 70 N 1.10 0.61 -0.41 -0.78 0.00 -0.30 -0.46 119.26 119.02 3bj3 h ALA 70 Ca 0.16 0.09 0.03 0.00 0.00 0.00 0.00 54.91 55.18 3bj3 h ALA 70 Cb 0.37 0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.21 3bj3 h ALA 70 CO -0.38 -0.26 0.22 0.28 0.00 0.00 0.00 179.25 179.11 3bj3 h VAL 71 N 0.31 1.00 -0.95 0.00 2.07 0.11 -1.83 116.25 116.96 3bj3 h VAL 71 Ca 0.25 -0.15 0.13 0.00 0.82 0.00 0.00 66.70 67.75 3bj3 h VAL 71 Cb 0.31 0.52 -0.09 0.00 -1.52 0.00 0.00 31.29 30.51 3bj3 h VAL 71 CO -0.29 0.08 0.57 0.00 0.02 0.00 0.00 177.57 177.95 3bj3 h ALA 72 N 1.20 1.43 -0.88 1.67 0.00 0.35 -2.80 119.26 120.23 3bj3 h ALA 72 Ca 0.17 0.04 -0.49 0.00 0.00 0.00 0.00 54.91 54.63 3bj3 h ALA 72 Cb 0.05 -0.15 -0.27 0.00 0.00 0.00 0.00 17.79 17.41 3bj3 h ALA 72 CO -0.10 0.13 0.52 0.43 0.00 0.00 0.00 179.25 180.23 3bj3 n SER 73 N -4.69 4.34 0.30 0.00 7.64 -0.25 -4.76 113.62 116.20 3bj3 n SER 73 Ca 0.18 -3.68 0.19 0.00 1.01 0.00 0.00 58.87 56.56 3bj3 n SER 73 Cb 0.37 -0.81 0.96 0.00 -1.01 0.00 0.00 64.21 63.72 3bj3 n SER 73 CO 0.00 0.00 0.00 -0.29 -3.01 0.00 0.00 175.04 171.74 3bj3 h ILE 74 N 1.04 0.19 0.00 0.44 2.10 -1.07 -2.34 117.51 117.87 3bj3 h ILE 74 Ca 0.55 -0.23 -0.06 0.00 1.08 0.00 0.00 64.86 66.20 3bj3 h ILE 74 Cb 2.21 1.19 -0.01 0.00 -1.09 0.00 0.00 36.82 39.12 3bj3 h ILE 74 CO 1.07 0.03 -0.30 0.44 -1.08 0.00 0.00 178.15 178.31 3bj3 h ASP 75 N 0.00 0.00 -1.82 2.19 3.45 -1.87 -3.37 116.42 114.99 3bj3 h ASP 75 Ca -0.00 0.00 -0.38 0.00 0.43 0.00 0.00 57.03 57.08 3bj3 h ASP 75 Cb 0.19 0.00 -0.29 0.00 -0.56 0.00 0.00 39.33 38.66 3bj3 h ASP 75 CO 0.00 0.30 -0.73 -0.62 -1.57 0.00 0.00 179.24 176.62 3bj3 s ASP 76 N -6.28 0.52 0.22 6.45 3.68 -0.89 -5.02 116.67 115.34 3bj3 s ASP 76 Ca 0.03 -2.09 -0.06 0.00 2.13 0.00 0.00 52.55 52.55 3bj3 s ASP 76 Cb 0.09 0.61 0.19 0.00 -1.45 0.00 0.00 42.92 42.35 3bj3 s ASP 76 CO 0.68 -0.17 1.72 -0.07 0.13 0.00 0.00 175.17 177.45 3bj3 h LEU 77 N 6.07 0.97 -0.42 -1.34 3.38 -1.72 -1.41 115.31 120.84 3bj3 h LEU 77 Ca 0.13 -0.23 0.07 0.00 0.09 0.00 0.00 57.88 57.94 3bj3 h LEU 77 Cb 1.03 -0.26 -0.09 0.00 0.09 0.00 0.00 40.66 41.43 3bj3 h LEU 77 CO 0.20 0.98 -0.45 -1.13 0.09 0.00 0.00 178.44 178.13 3bj3 h ASN 78 N 0.95 -1.49 -0.16 -0.43 -0.73 -1.90 -1.10 115.58 110.73 3bj3 h ASN 78 Ca 0.19 0.22 -0.17 0.00 1.87 0.00 0.00 56.30 58.41 3bj3 h ASN 78 Cb 0.43 0.65 -0.00 0.00 0.27 0.00 0.00 38.32 39.66 3bj3 h ASN 78 CO 0.01 -0.37 -0.50 0.00 -0.37 0.00 0.00 177.43 176.20 3bj3 h ALA 79 N 0.38 0.62 0.00 1.57 0.00 -1.93 -3.19 119.26 116.71 3bj3 h ALA 79 Ca 0.13 -0.49 0.00 0.00 0.00 0.00 0.00 54.91 54.55 3bj3 h ALA 79 Cb 0.59 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.28 3bj3 h ALA 79 CO -0.58 0.68 0.00 0.78 0.00 0.00 0.00 179.25 180.12 3bj3 h GLY 80 N 0.89 0.00 -0.48 0.00 0.00 -0.78 -3.14 103.07 99.57 3bj3 h GLY 80 Ca 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.35 3bj3 h GLY 80 CO 0.11 0.00 -0.22 1.04 0.00 0.00 0.00 176.54 177.46 3bj3 n LEU 81 N -3.04 2.27 0.13 3.11 4.77 -0.46 -4.83 117.00 118.94 3bj3 n LEU 81 Ca 0.01 -3.18 -0.13 0.00 -0.03 0.00 0.00 56.01 52.69 3bj3 n LEU 81 Cb 0.35 -0.42 -0.06 0.00 -2.33 0.00 0.00 43.42 40.96 3bj3 n LEU 81 CO 0.28 0.89 0.71 0.25 -1.33 0.00 0.00 177.39 178.19 3bj3 h LEU 82 N 0.35 -0.65 -0.71 2.23 6.46 -1.53 0.54 115.31 122.00 3bj3 h LEU 82 Ca -0.01 0.07 0.02 0.00 -0.12 0.00 0.00 57.88 57.84 3bj3 h LEU 82 Cb 1.06 0.24 -0.04 0.00 -0.73 0.00 0.00 40.66 41.19 3bj3 h LEU 82 CO 0.00 -0.33 0.46 0.00 -0.62 0.00 0.00 178.44 177.95 3bj3 h ALA 83 N 0.30 0.92 -0.36 1.25 0.00 -1.88 -0.34 119.26 119.14 3bj3 h ALA 83 Ca 0.02 -0.04 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 3bj3 h ALA 83 Cb 0.46 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.97 3bj3 h ALA 83 CO -0.11 0.27 -0.04 -0.07 0.00 0.00 0.00 179.25 179.30 3bj3 h LEU 84 N 0.91 0.56 -0.46 0.00 3.38 -1.88 -2.06 115.31 115.76 3bj3 h LEU 84 Ca 0.27 -0.13 -0.08 0.00 0.09 0.00 0.00 57.88 58.04 3bj3 h LEU 84 Cb -0.04 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.54 3bj3 h LEU 84 CO -0.08 0.66 -0.01 -1.28 0.09 0.00 0.00 178.44 177.82 3bj3 h SER 85 N 0.56 0.80 -0.52 -0.43 0.87 -0.29 -0.20 113.55 114.33 3bj3 h SER 85 Ca 0.11 -0.31 0.06 0.00 -1.23 0.00 0.00 61.79 60.42 3bj3 h SER 85 Cb 0.41 -0.22 -0.05 0.00 -0.44 0.00 0.00 62.40 62.10 3bj3 h SER 85 CO 0.02 0.92 0.22 -0.33 -0.53 0.00 0.00 176.83 177.13 3bj3 h GLU 86 N 0.66 0.41 -0.44 2.24 4.39 -0.89 0.78 114.58 121.74 3bj3 h GLU 86 Ca 0.13 -0.02 -0.03 0.00 0.34 0.00 0.00 59.36 59.77 3bj3 h GLU 86 Cb 0.51 -0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 29.05 3bj3 h GLU 86 CO 0.03 0.27 0.15 1.25 -1.16 0.00 0.00 179.01 179.54 3bj3 h LEU 87 N 0.42 0.63 0.00 1.33 5.85 -1.21 -1.69 115.31 120.64 3bj3 h LEU 87 Ca 0.24 -0.20 -0.03 0.00 0.84 0.00 0.00 57.88 58.74 3bj3 h LEU 87 Cb 0.22 -0.16 -0.00 0.00 0.37 0.00 0.00 40.66 41.09 3bj3 h LEU 87 CO -0.22 0.65 -0.19 0.45 -0.34 0.00 0.00 178.44 178.80 3bj3 h HIS 88 N 0.56 0.00 0.18 1.25 3.86 -0.85 -2.08 115.15 118.07 3bj3 h HIS 88 Ca 0.14 0.00 -0.30 0.00 -1.16 0.00 0.00 60.37 59.05 3bj3 h HIS 88 Cb 0.25 0.00 0.02 0.00 1.06 0.00 0.00 27.41 28.73 3bj3 h HIS 88 CO 0.01 0.72 -1.35 0.00 0.86 0.00 0.00 177.93 178.17 3bj3 h ALA 89 N -0.40 -0.01 -3.00 2.45 0.00 -1.00 -1.54 119.26 115.76 3bj3 h ALA 89 Ca -0.04 -0.88 0.00 0.00 0.00 0.00 0.00 54.91 53.99 3bj3 h ALA 89 Cb 0.73 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.60 3bj3 h ALA 89 CO -0.03 0.86 0.00 0.34 0.00 0.00 0.00 179.25 180.42 3bj3 n PHE 90 N -3.61 0.00 -0.01 0.00 -0.00 -1.04 -3.91 117.46 108.89 3bj3 n PHE 90 Ca -0.12 0.00 -0.11 0.00 -0.00 0.00 0.00 57.45 57.22 3bj3 n PHE 90 Cb 1.06 0.00 -0.07 0.00 -0.00 0.00 0.00 39.48 40.47 3bj3 n PHE 90 CO 0.00 0.00 0.00 1.15 -0.00 0.00 0.00 176.76 177.91 3bj3 h THR 91 N 0.00 0.00 0.00 -2.13 2.02 -1.38 -2.97 112.91 108.45 3bj3 h THR 91 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.18 3bj3 h THR 91 Cb 0.00 0.00 0.00 0.00 -1.74 0.00 0.00 68.15 66.41 3bj3 h THR 91 CO 0.00 0.00 -0.06 0.18 0.37 0.00 0.00 175.52 176.01 3bj3 n LEU 92 N -4.58 0.15 -4.30 2.58 4.32 -0.78 -4.93 117.00 109.44 3bj3 n LEU 92 Ca -0.04 0.45 -0.32 0.00 -0.02 0.00 0.00 56.01 56.08 3bj3 n LEU 92 Cb 0.27 -0.45 -0.09 0.00 -1.62 0.00 0.00 43.42 41.53 3bj3 n LEU 92 CO 0.06 -0.01 -0.39 0.54 -1.22 0.00 0.00 177.39 176.37 3bj3 n ARG 93 N -1.59 -1.27 -1.66 3.23 5.12 -0.98 -4.85 116.66 114.66 3bj3 n ARG 93 Ca 0.07 0.15 -0.43 0.00 -1.93 0.00 0.00 57.85 55.70 3bj3 n ARG 93 Cb 0.35 -3.90 -0.03 0.00 -1.16 0.00 0.00 32.46 27.72 3bj3 n ARG 93 CO 0.00 0.00 0.00 0.28 -1.93 0.00 0.00 177.63 175.98 3bj3 n VAL 94 N -4.49 0.75 -1.69 1.55 0.31 -0.62 -4.94 118.33 109.21 3bj3 n VAL 94 Ca -0.25 -0.13 -0.44 0.00 -0.01 0.00 0.00 64.34 63.50 3bj3 n VAL 94 Cb 0.66 -2.28 -0.03 0.00 -0.91 0.00 0.00 33.84 31.28 3bj3 n VAL 94 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 3bj3 n ASP 95 N 7.42 3.18 0.22 4.52 -0.08 -1.26 -4.81 116.55 125.73 3bj3 n ASP 95 Ca 0.20 1.13 0.09 0.00 -1.51 0.00 0.00 54.79 54.70 3bj3 n ASP 95 Cb 0.40 -1.48 0.47 0.00 2.34 0.00 0.00 41.12 42.85 3bj3 n ASP 95 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 3bj3 h PRO 96 N 4.86 0.00 -0.28 -0.67 0.13 -2.00 -1.22 132.00 132.82 3bj3 h PRO 96 Ca -0.45 0.00 0.08 0.00 -0.87 0.00 0.00 66.00 64.76 3bj3 h PRO 96 Cb 1.25 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.37 3bj3 h PRO 96 CO 0.81 0.25 0.29 0.00 -0.23 0.00 0.00 178.00 179.11 3bj3 h ALA 97 N 1.75 1.98 -0.05 -0.56 0.00 -2.02 -2.35 119.26 118.02 3bj3 h ALA 97 Ca -0.00 -0.01 -0.13 0.00 0.00 0.00 0.00 54.91 54.77 3bj3 h ALA 97 Cb 0.72 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 3bj3 h ALA 97 CO 0.03 -0.44 -0.57 -0.91 0.00 0.00 0.00 179.25 177.37 3bj3 h ASN 98 N 0.00 0.15 -0.79 0.00 2.35 -1.59 -2.89 115.58 112.81 3bj3 h ASN 98 Ca 0.14 -0.08 -0.04 0.00 -0.55 0.00 0.00 56.30 55.77 3bj3 h ASN 98 Cb 0.72 -0.04 -0.04 0.00 0.05 0.00 0.00 38.32 39.01 3bj3 h ASN 98 CO -0.00 0.69 0.35 -0.26 -1.65 0.00 0.00 177.43 176.56 3bj3 h PHE 99 N 0.11 1.17 -0.84 1.19 0.04 -1.58 -1.82 116.94 115.21 3bj3 h PHE 99 Ca -0.00 -0.07 0.03 0.00 2.80 0.00 0.00 57.97 60.73 3bj3 h PHE 99 Cb 1.03 -0.36 -0.05 0.00 2.20 0.00 0.00 35.95 38.77 3bj3 h PHE 99 CO 0.01 0.87 0.54 0.87 -0.60 0.00 0.00 178.31 180.00 3bj3 h LYS 100 N 1.13 1.02 -0.13 1.51 1.57 -1.61 -2.04 116.57 118.02 3bj3 h LYS 100 Ca 0.27 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 58.97 3bj3 h LYS 100 Cb 0.16 -0.23 -0.00 0.00 0.08 0.00 0.00 32.23 32.24 3bj3 h LYS 100 CO -0.03 0.67 0.01 0.82 -0.57 0.00 0.00 179.45 180.35 3bj3 h ILE 101 N 1.05 1.24 -0.11 1.86 2.04 -1.21 -1.51 117.51 120.88 3bj3 h ILE 101 Ca 0.34 -0.77 -0.01 0.00 1.00 0.00 0.00 64.86 65.42 3bj3 h ILE 101 Cb 0.02 1.49 -0.00 0.00 -0.74 0.00 0.00 36.82 37.58 3bj3 h ILE 101 CO -0.12 0.23 0.04 0.25 0.00 0.00 0.00 178.15 178.55 3bj3 h LEU 102 N -0.02 0.15 -0.70 1.44 5.85 -1.32 -1.51 115.31 119.20 3bj3 h LEU 102 Ca 0.04 -0.16 0.14 0.00 0.84 0.00 0.00 57.88 58.74 3bj3 h LEU 102 Cb 0.34 -0.04 -0.13 0.00 0.37 0.00 0.00 40.66 41.20 3bj3 h LEU 102 CO 0.01 0.27 -0.19 0.28 -0.34 0.00 0.00 178.44 178.47 3bj3 h SER 103 N 0.02 -0.70 -0.41 1.25 0.02 -1.39 -0.67 113.55 111.67 3bj3 h SER 103 Ca 0.04 0.21 0.03 0.00 -0.84 0.00 0.00 61.79 61.23 3bj3 h SER 103 Cb 0.17 0.45 -0.03 0.00 0.14 0.00 0.00 62.40 63.13 3bj3 h SER 103 CO -0.00 -0.24 0.22 -0.74 -1.14 0.00 0.00 176.83 174.93 3bj3 h HIS 104 N -0.01 0.41 -0.03 3.45 -0.00 -0.85 -1.33 115.15 116.78 3bj3 h HIS 104 Ca 0.33 0.02 -0.09 0.00 -0.00 0.00 0.00 60.37 60.63 3bj3 h HIS 104 Cb 0.52 -0.13 -0.01 0.00 -0.00 0.00 0.00 27.41 27.79 3bj3 h HIS 104 CO -0.58 0.23 -0.40 0.00 -0.00 0.00 0.00 177.93 177.18 3bj3 h ILE 106 N 0.05 1.27 -0.90 0.00 2.04 -0.91 -1.23 117.51 117.81 3bj3 h ILE 106 Ca 0.00 -0.83 0.04 0.00 1.00 0.00 0.00 64.86 65.07 3bj3 h ILE 106 Cb 0.73 1.71 -0.05 0.00 -0.74 0.00 0.00 36.82 38.46 3bj3 h ILE 106 CO 0.05 0.23 0.58 -0.07 0.00 0.00 0.00 178.15 178.94 3bj3 h LEU 107 N -0.21 0.97 -0.44 1.44 3.38 -0.73 -0.96 115.31 118.76 3bj3 h LEU 107 Ca 0.02 -0.01 -0.06 0.00 0.09 0.00 0.00 57.88 57.92 3bj3 h LEU 107 Cb 0.36 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.88 3bj3 h LEU 107 CO 0.00 0.66 0.04 0.58 0.09 0.00 0.00 178.44 179.82 3bj3 h VAL 108 N 1.13 1.25 -0.35 1.22 2.07 -1.03 0.23 116.25 120.77 3bj3 h VAL 108 Ca 0.36 -0.95 -0.00 0.00 0.82 0.00 0.00 66.70 66.93 3bj3 h VAL 108 Cb 0.02 1.01 -0.02 0.00 -1.52 0.00 0.00 31.29 30.79 3bj3 h VAL 108 CO -0.12 0.33 0.21 -0.61 0.02 0.00 0.00 177.57 177.39 3bj3 h GLN 109 N 0.60 0.48 -0.64 1.57 5.75 -0.96 -2.65 115.11 119.25 3bj3 h GLN 109 Ca 0.13 -0.05 -0.03 0.00 -0.15 0.00 0.00 58.65 58.55 3bj3 h GLN 109 Cb 0.43 -0.10 -0.03 0.00 1.07 0.00 0.00 27.48 28.85 3bj3 h GLN 109 CO 0.01 0.37 0.29 -0.07 -2.65 0.00 0.00 178.83 176.78 3bj3 h LEU 110 N 0.45 0.86 -1.07 -2.39 3.38 -0.83 -2.66 115.31 113.04 3bj3 h LEU 110 Ca 0.12 -0.15 0.16 0.00 0.09 0.00 0.00 57.88 58.10 3bj3 h LEU 110 Cb 0.02 -0.22 -0.09 0.00 0.09 0.00 0.00 40.66 40.46 3bj3 h LEU 110 CO -0.02 0.77 0.62 0.00 0.09 0.00 0.00 178.44 179.90 3bj3 h ALA 111 N 1.12 1.66 0.00 1.53 0.00 -0.36 0.65 119.26 123.87 3bj3 h ALA 111 Ca 0.22 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.17 3bj3 h ALA 111 Cb 0.16 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.81 3bj3 h ALA 111 CO -0.02 0.03 0.00 1.33 0.00 0.00 0.00 179.25 180.59 3bj3 n VAL 112 N -4.66 0.76 -0.02 0.00 0.24 -1.01 -2.91 118.33 110.73 3bj3 n VAL 112 Ca 0.21 0.12 -0.03 0.00 -2.04 0.00 0.00 64.34 62.60 3bj3 n VAL 112 Cb 0.48 -0.99 -0.03 0.00 -1.47 0.00 0.00 33.84 31.83 3bj3 n VAL 112 CO 0.00 0.00 0.00 1.17 -2.14 0.00 0.00 176.83 175.86 3bj3 n LYS 113 N -2.08 1.38 -2.66 7.34 4.81 -0.51 -4.80 118.16 121.64 3bj3 n LYS 113 Ca 0.03 0.02 -0.27 0.00 -0.87 0.00 0.00 58.31 57.22 3bj3 n LYS 113 Cb 0.26 -1.10 -0.02 0.00 0.02 0.00 0.00 35.03 34.20 3bj3 n LYS 113 CO 0.00 0.00 0.00 1.19 1.17 0.00 0.00 177.40 179.76 3bj3 n PHE 114 N -2.45 3.66 0.20 5.64 3.72 0.22 -4.89 117.46 123.56 3bj3 n PHE 114 Ca -0.08 -3.45 0.05 0.00 -0.05 0.00 0.00 57.45 53.92 3bj3 n PHE 114 Cb 0.61 -0.28 0.51 0.00 -0.94 0.00 0.00 39.48 39.38 3bj3 n PHE 114 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 3bj3 h PRO 115 N 2.77 0.06 0.00 -1.08 0.13 -1.74 -1.21 132.00 130.93 3bj3 h PRO 115 Ca 0.24 -0.01 -0.03 0.00 -0.87 0.00 0.00 66.00 65.33 3bj3 h PRO 115 Cb 0.73 -0.01 -0.00 0.00 0.13 0.00 0.00 31.00 31.84 3bj3 h PRO 115 CO 0.85 0.18 -0.14 0.87 -0.23 0.00 0.00 178.00 179.53 3bj3 h LYS 116 N 0.06 0.00 -0.00 0.86 1.57 -1.90 -2.61 116.57 114.55 3bj3 h LYS 116 Ca 0.01 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 3bj3 h LYS 116 Cb 0.25 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.56 3bj3 h LYS 116 CO 0.02 0.14 -0.29 -0.25 -0.57 0.00 0.00 179.45 178.50 3bj3 n ASP 117 N -3.34 0.40 -3.22 0.86 9.92 -0.46 -4.20 116.55 116.52 3bj3 n ASP 117 Ca -0.00 -0.15 -0.39 0.00 -0.53 0.00 0.00 54.79 53.72 3bj3 n ASP 117 Cb 0.36 -0.01 0.02 0.00 -0.64 0.00 0.00 41.12 40.85 3bj3 n ASP 117 CO 0.00 0.00 0.00 0.49 0.13 0.00 0.00 177.20 177.82 3bj3 n PHE 118 N -1.35 2.71 -1.52 1.24 3.01 -0.98 -4.57 117.46 116.00 3bj3 n PHE 118 Ca 0.08 -2.43 -0.32 0.00 1.01 0.00 0.00 57.45 55.79 3bj3 n PHE 118 Cb 0.33 -1.28 0.07 0.00 -0.01 0.00 0.00 39.48 38.59 3bj3 n PHE 118 CO 0.00 0.00 0.00 0.95 1.01 0.00 0.00 176.76 178.72 3bj3 s THR 119 N -4.08 3.30 0.23 4.37 -4.23 -1.26 -4.82 115.64 109.15 3bj3 s THR 119 Ca 0.48 0.51 -0.06 0.00 -1.18 0.00 0.00 61.69 61.44 3bj3 s THR 119 Cb 0.31 -3.02 0.21 0.00 1.34 0.00 0.00 72.50 71.34 3bj3 s THR 119 CO -0.25 -0.46 1.70 -0.65 -0.54 0.00 0.00 174.62 174.42 3bj3 h PRO 120 N -0.54 0.31 -0.13 3.99 0.11 -1.99 -0.01 132.00 133.74 3bj3 h PRO 120 Ca -0.45 -0.02 -0.15 0.00 0.11 0.00 0.00 66.00 65.49 3bj3 h PRO 120 Cb 1.24 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 3bj3 h PRO 120 CO 0.53 0.20 -0.55 0.93 -0.21 0.00 0.00 178.00 178.90 3bj3 h GLU 121 N 0.32 0.39 -0.24 1.05 5.08 -1.97 -1.22 114.58 118.00 3bj3 h GLU 121 Ca 0.39 -0.25 -0.20 0.00 -1.00 0.00 0.00 59.36 58.30 3bj3 h GLU 121 Cb 0.61 0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.89 3bj3 h GLU 121 CO -0.45 0.84 -0.62 0.28 -1.00 0.00 0.00 179.01 178.06 3bj3 h VAL 122 N 0.30 1.28 -0.54 3.13 2.07 -1.79 -2.70 116.25 118.00 3bj3 h VAL 122 Ca 0.00 -1.82 -0.01 0.00 0.82 0.00 0.00 66.70 65.69 3bj3 h VAL 122 Cb 1.06 1.76 -0.03 0.00 -1.52 0.00 0.00 31.29 32.56 3bj3 h VAL 122 CO 0.09 0.59 0.28 -0.74 0.02 0.00 0.00 177.57 177.81 3bj3 h HIS 123 N 0.61 0.76 -0.53 1.57 -0.00 -0.91 -1.14 115.15 115.51 3bj3 h HIS 123 Ca -0.01 -0.03 0.07 0.00 -0.00 0.00 0.00 60.37 60.40 3bj3 h HIS 123 Cb 1.23 -0.24 -0.06 0.00 -0.00 0.00 0.00 27.41 28.35 3bj3 h HIS 123 CO 0.07 0.57 0.22 1.25 -0.00 0.00 0.00 177.93 180.04 3bj3 h LEU 124 N 0.73 0.26 -0.68 0.26 5.85 -1.23 0.87 115.31 121.37 3bj3 h LEU 124 Ca 0.19 0.05 -0.00 0.00 0.84 0.00 0.00 57.88 58.96 3bj3 h LEU 124 Cb 0.08 0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.09 3bj3 h LEU 124 CO -0.03 0.18 0.42 0.28 -0.34 0.00 0.00 178.44 178.95 3bj3 h SER 125 N 0.42 0.81 -0.48 1.25 0.02 -1.17 0.08 113.55 114.49 3bj3 h SER 125 Ca 0.25 -0.05 -0.00 0.00 -0.84 0.00 0.00 61.79 61.14 3bj3 h SER 125 Cb 0.24 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 62.55 3bj3 h SER 125 CO -0.23 0.62 0.28 1.88 -1.14 0.00 0.00 176.83 178.25 3bj3 h TYR 126 N 0.93 0.65 -0.46 3.45 0.05 -0.74 -1.16 116.97 119.68 3bj3 h TYR 126 Ca 0.25 -0.01 -0.12 0.00 0.05 0.00 0.00 58.73 58.90 3bj3 h TYR 126 Cb -0.05 -0.21 -0.01 0.00 1.01 0.00 0.00 36.73 37.47 3bj3 h TYR 126 CO -0.02 0.46 -0.20 0.22 -1.05 0.00 0.00 178.16 177.57 3bj3 h ASP 127 N 0.64 0.95 -0.86 3.88 3.58 -0.52 -0.90 116.42 123.19 3bj3 h ASP 127 Ca 0.17 -0.35 -0.00 0.00 0.42 0.00 0.00 57.03 57.27 3bj3 h ASP 127 Cb 0.01 -0.26 -0.04 0.00 1.72 0.00 0.00 39.33 40.76 3bj3 h ASP 127 CO -0.03 1.12 0.53 0.11 -2.88 0.00 0.00 179.24 178.08 3bj3 h LYS 128 N 0.81 1.17 0.29 0.28 1.57 -0.87 -1.45 116.57 118.37 3bj3 h LYS 128 Ca 0.11 -0.10 -0.01 0.00 -1.87 0.00 0.00 60.65 58.77 3bj3 h LYS 128 Cb 0.76 -0.25 0.00 0.00 0.08 0.00 0.00 32.23 32.83 3bj3 h LYS 128 CO 0.06 0.81 -0.14 0.35 -0.57 0.00 0.00 179.45 179.97 3bj3 h PHE 129 N 1.19 -0.36 -0.57 -1.35 3.57 -0.79 -1.31 116.94 117.32 3bj3 h PHE 129 Ca 0.31 -0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.79 3bj3 h PHE 129 Cb -0.06 0.12 -0.03 0.00 2.79 0.00 0.00 35.95 38.77 3bj3 h PHE 129 CO 0.00 -0.15 0.28 0.74 -2.23 0.00 0.00 178.31 176.95 3bj3 h PHE 130 N -0.50 0.79 -0.66 0.41 0.04 -1.10 0.86 116.94 116.77 3bj3 h PHE 130 Ca -0.04 -0.02 -0.01 0.00 2.80 0.00 0.00 57.97 60.70 3bj3 h PHE 130 Cb 0.38 -0.25 -0.03 0.00 2.20 0.00 0.00 35.95 38.24 3bj3 h PHE 130 CO -0.03 0.57 0.37 1.03 -0.60 0.00 0.00 178.31 179.65 3bj3 h SER 131 N 0.80 0.82 0.37 2.17 0.87 -1.22 0.67 113.55 118.02 3bj3 h SER 131 Ca 0.20 -0.09 -0.15 0.00 -1.23 0.00 0.00 61.79 60.52 3bj3 h SER 131 Cb 0.08 -0.21 -0.01 0.00 -0.44 0.00 0.00 62.40 61.82 3bj3 h SER 131 CO -0.03 0.67 -0.63 0.00 -0.53 0.00 0.00 176.83 176.31 3bj3 h ALA 132 N 1.18 0.81 -0.37 6.23 0.00 -0.55 0.03 119.26 126.59 3bj3 h ALA 132 Ca 0.23 -0.56 -0.01 0.00 0.00 0.00 0.00 54.91 54.57 3bj3 h ALA 132 Cb 0.03 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 3bj3 h ALA 132 CO -0.04 0.75 0.18 0.28 0.00 0.00 0.00 179.25 180.42 3bj3 h VAL 133 N 0.18 1.17 -0.45 0.00 2.07 -0.58 -1.53 116.25 117.11 3bj3 h VAL 133 Ca -0.01 -0.47 -0.02 0.00 0.82 0.00 0.00 66.70 67.02 3bj3 h VAL 133 Cb 1.15 0.80 -0.02 0.00 -1.52 0.00 0.00 31.29 31.70 3bj3 h VAL 133 CO 0.10 0.18 0.21 0.00 0.02 0.00 0.00 177.57 178.07 3bj3 h ALA 134 N 1.03 0.58 -0.84 1.67 0.00 -0.57 -0.32 119.26 120.81 3bj3 h ALA 134 Ca 0.13 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 3bj3 h ALA 134 Cb 0.12 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 3bj3 h ALA 134 CO -0.02 0.15 0.40 0.00 0.00 0.00 0.00 179.25 179.78 3bj3 h ARG 135 N 0.58 1.21 -0.59 0.00 3.08 -0.95 -1.23 114.38 116.49 3bj3 h ARG 135 Ca 0.15 -0.18 -0.08 0.00 0.07 0.00 0.00 59.98 59.94 3bj3 h ARG 135 Cb 0.13 -0.22 -0.02 0.00 0.08 0.00 0.00 29.97 29.94 3bj3 h ARG 135 CO -0.02 0.94 0.05 0.00 -1.07 0.00 0.00 179.97 179.87 3bj3 h ALA 136 N 1.23 0.79 0.00 0.04 0.00 -0.98 -2.43 119.26 117.92 3bj3 h ALA 136 Ca 0.29 -0.28 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 3bj3 h ALA 136 Cb 0.13 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 17.69 3bj3 h ALA 136 CO -0.03 0.59 -0.14 -0.07 0.00 0.00 0.00 179.25 179.59 3bj3 h LEU 137 N 0.91 0.00 0.00 0.00 3.38 -0.87 -2.61 115.31 116.12 3bj3 h LEU 137 Ca 0.17 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.14 3bj3 h LEU 137 Cb 0.49 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.24 3bj3 h LEU 137 CO 0.02 0.14 -0.09 0.00 0.09 0.00 0.00 178.44 178.60 3bj3 n ALA 138 N -2.28 2.49 -0.23 1.53 0.00 -0.48 -4.11 120.51 117.43 3bj3 n ALA 138 Ca -0.02 -0.12 0.03 0.00 0.00 0.00 0.00 53.44 53.34 3bj3 n ALA 138 Cb 0.27 -1.41 0.14 0.00 0.00 0.00 0.00 19.45 18.44 3bj3 n ALA 138 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3bj3 h GLU 139 N 0.00 0.17 -0.70 0.00 4.39 -1.25 -2.49 114.58 114.70 3bj3 h GLU 139 Ca 0.00 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.69 3bj3 h GLU 139 Cb 0.57 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.18 3bj3 h GLU 139 CO 0.00 0.12 0.00 1.63 -1.16 0.00 0.00 179.01 179.60 3bj3 n LYS 140 N -5.23 2.63 -0.04 2.33 4.76 -1.26 -4.16 118.16 117.19 3bj3 n LYS 140 Ca 0.11 -1.46 -0.13 0.00 -2.87 0.00 0.00 58.31 53.97 3bj3 n LYS 140 Cb 0.40 -1.73 -0.08 0.00 -1.84 0.00 0.00 35.03 31.78 3bj3 n LYS 140 CO 0.00 0.00 0.00 1.88 -1.37 0.00 0.00 177.40 177.91 3bj3 h TYR 141 N 1.95 0.26 0.00 2.13 0.05 -1.68 -3.33 116.97 116.35 3bj3 h TYR 141 Ca 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 58.73 58.71 3bj3 h TYR 141 Cb 1.04 -0.06 0.00 0.00 1.01 0.00 0.00 36.73 38.73 3bj3 h TYR 141 CO 0.46 0.61 0.00 2.89 -1.05 0.00 0.00 178.16 181.07