#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bj1 s LEU 2 N 0.00 4.38 1.07 -3.43 1.43 -1.26 -5.06 118.68 115.82 3bj1 s LEU 2 Ca 0.00 1.68 -0.15 0.00 -1.03 0.00 0.00 54.13 54.63 3bj1 s LEU 2 Cb 0.00 -3.57 0.22 0.00 0.03 0.00 0.00 46.19 42.87 3bj1 s LEU 2 CO 0.00 -0.24 1.12 -0.94 0.23 0.00 0.00 176.35 176.52 3bj1 s SER 3 N 0.90 2.09 0.19 2.29 1.04 -1.26 -4.83 113.70 114.12 3bj1 s SER 3 Ca 0.52 0.86 -0.10 0.00 0.48 0.00 0.00 55.95 57.71 3bj1 s SER 3 Cb -0.21 -1.31 0.11 0.00 0.10 0.00 0.00 66.02 64.70 3bj1 s SER 3 CO 0.28 -3.43 1.72 0.28 0.98 0.00 0.00 173.24 173.08 3bj1 h SER 4 N -2.10 1.00 -0.24 7.02 0.02 -1.99 -1.52 113.55 115.74 3bj1 h SER 4 Ca -0.50 -0.21 0.06 0.00 -0.84 0.00 0.00 61.79 60.30 3bj1 h SER 4 Cb 1.31 -0.26 -0.07 0.00 0.14 0.00 0.00 62.40 63.52 3bj1 h SER 4 CO 0.48 0.94 -0.21 0.50 -1.14 0.00 0.00 176.83 177.40 3bj1 h LYS 5 N 1.00 -0.21 -0.41 3.45 3.64 -1.99 -0.22 116.57 121.83 3bj1 h LYS 5 Ca 0.22 0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.61 3bj1 h LYS 5 Cb 0.30 0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.15 3bj1 h LYS 5 CO -0.01 -0.14 0.25 -0.44 -2.27 0.00 0.00 179.45 176.85 3bj1 h ASP 6 N -0.21 0.49 -0.23 4.20 3.32 -1.86 -1.41 116.42 120.72 3bj1 h ASP 6 Ca 0.14 -0.05 0.01 0.00 0.02 0.00 0.00 57.03 57.14 3bj1 h ASP 6 Cb 0.42 -0.12 -0.01 0.00 0.22 0.00 0.00 39.33 39.83 3bj1 h ASP 6 CO -0.36 0.40 0.14 0.11 -1.72 0.00 0.00 179.24 177.80 3bj1 h LYS 7 N 0.54 0.27 -0.61 3.56 1.57 -1.03 0.11 116.57 120.98 3bj1 h LYS 7 Ca 0.15 -0.02 -0.09 0.00 -1.87 0.00 0.00 60.65 58.82 3bj1 h LYS 7 Cb -0.00 -0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.22 3bj1 h LYS 7 CO -0.03 0.18 0.02 0.22 -0.57 0.00 0.00 179.45 179.27 3bj1 h ASP 8 N 0.28 1.03 -0.56 0.86 3.58 -0.95 -0.35 116.42 120.31 3bj1 h ASP 8 Ca 0.09 -0.28 -0.02 0.00 0.42 0.00 0.00 57.03 57.24 3bj1 h ASP 8 Cb -0.01 -0.28 -0.03 0.00 1.72 0.00 0.00 39.33 40.73 3bj1 h ASP 8 CO -0.03 1.07 0.29 0.00 -2.88 0.00 0.00 179.24 177.69 3bj1 h ALA 9 N 1.03 0.73 0.03 -0.78 0.00 -0.99 -0.63 119.26 118.66 3bj1 h ALA 9 Ca 0.18 -0.11 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 3bj1 h ALA 9 Cb 0.53 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.10 3bj1 h ALA 9 CO 0.03 0.27 -0.02 0.28 0.00 0.00 0.00 179.25 179.81 3bj1 h VAL 10 N 0.76 1.22 -0.44 0.00 2.07 -0.54 -2.49 116.25 116.82 3bj1 h VAL 10 Ca 0.20 -0.81 0.03 0.00 0.82 0.00 0.00 66.70 66.94 3bj1 h VAL 10 Cb 0.08 1.75 -0.02 0.00 -1.52 0.00 0.00 31.29 31.58 3bj1 h VAL 10 CO -0.03 0.20 0.29 0.11 0.02 0.00 0.00 177.57 178.17 3bj1 h LYS 11 N -0.40 0.49 -0.13 1.57 1.57 -0.99 -1.75 116.57 116.92 3bj1 h LYS 11 Ca -0.00 -0.03 -0.15 0.00 -1.87 0.00 0.00 60.65 58.60 3bj1 h LYS 11 Cb 0.37 -0.11 0.01 0.00 0.08 0.00 0.00 32.23 32.58 3bj1 h LYS 11 CO 0.01 0.32 -0.49 0.00 -0.57 0.00 0.00 179.45 178.72 3bj1 h ALA 12 N 1.74 0.24 -0.43 3.86 0.00 -1.05 -1.38 119.26 122.24 3bj1 h ALA 12 Ca 0.18 -0.50 0.09 0.00 0.00 0.00 0.00 54.91 54.68 3bj1 h ALA 12 Cb 0.08 -0.02 -0.08 0.00 0.00 0.00 0.00 17.79 17.77 3bj1 h ALA 12 CO -0.04 0.41 -0.07 1.25 0.00 0.00 0.00 179.25 180.80 3bj1 h LEU 13 N 0.19 -0.32 -0.91 0.00 5.85 -1.28 -0.68 115.31 118.17 3bj1 h LEU 13 Ca -0.02 0.12 0.00 0.00 0.84 0.00 0.00 57.88 58.82 3bj1 h LEU 13 Cb 1.12 0.24 -0.04 0.00 0.37 0.00 0.00 40.66 42.34 3bj1 h LEU 13 CO 0.10 -0.11 0.58 -0.25 -0.34 0.00 0.00 178.44 178.42 3bj1 h TRP 14 N 0.04 1.16 -0.52 1.25 2.91 -1.22 0.01 115.95 119.57 3bj1 h TRP 14 Ca 0.21 0.02 -0.01 0.00 1.13 0.00 0.00 58.89 60.24 3bj1 h TRP 14 Cb 0.32 -0.39 -0.02 0.00 -0.51 0.00 0.00 29.16 28.56 3bj1 h TRP 14 CO -0.34 0.74 0.30 0.78 -1.03 0.00 0.00 178.44 178.89 3bj1 h GLY 15 N 1.23 0.77 1.21 2.65 0.00 -0.98 -2.93 103.07 105.02 3bj1 h GLY 15 Ca 0.33 -0.33 -0.05 0.00 0.00 0.00 0.00 47.33 47.28 3bj1 h GLY 15 CO -0.07 0.32 0.22 0.50 0.00 0.00 0.00 176.54 177.51 3bj1 h LYS 16 N 0.70 1.00 -0.00 4.80 1.57 -0.07 -2.85 116.57 121.72 3bj1 h LYS 16 Ca 0.19 -0.19 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3bj1 h LYS 16 Cb 0.01 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.16 3bj1 h LYS 16 CO -0.03 0.84 -0.18 0.44 -0.57 0.00 0.00 179.45 179.95 3bj1 n ILE 17 N -4.28 0.00 -0.28 1.86 -5.35 -0.11 -4.50 119.36 106.70 3bj1 n ILE 17 Ca 0.05 -0.01 -0.02 0.00 -0.27 0.00 0.00 62.75 62.51 3bj1 n ILE 17 Cb 0.20 -0.19 0.04 0.00 -1.74 0.00 0.00 39.64 37.95 3bj1 n ILE 17 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3bj1 h ALA 18 N 3.09 0.16 -1.00 -1.28 0.00 -1.31 0.24 119.26 119.16 3bj1 h ALA 18 Ca 0.00 0.24 0.20 0.00 0.00 0.00 0.00 54.91 55.35 3bj1 h ALA 18 Cb 0.48 0.83 -0.11 0.00 0.00 0.00 0.00 17.79 18.99 3bj1 h ALA 18 CO 0.00 -0.60 0.61 0.22 0.00 0.00 0.00 179.25 179.49 3bj1 h ASP 19 N -0.07 0.74 -0.60 0.00 1.82 -1.83 -2.16 116.42 114.33 3bj1 h ASP 19 Ca 0.31 0.10 0.00 0.00 -0.39 0.00 0.00 57.03 57.05 3bj1 h ASP 19 Cb 0.58 -0.03 0.00 0.00 0.68 0.00 0.00 39.33 40.56 3bj1 h ASP 19 CO -0.82 0.24 0.00 0.29 -1.61 0.00 0.00 179.24 177.33 3bj1 n LYS 20 N -4.77 3.33 -0.07 0.28 5.02 0.80 -4.71 118.16 118.05 3bj1 n LYS 20 Ca 0.24 -2.72 -0.10 0.00 -2.02 0.00 0.00 58.31 53.71 3bj1 n LYS 20 Cb 0.62 -1.73 -0.03 0.00 -0.02 0.00 0.00 35.03 33.87 3bj1 n LYS 20 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3bj1 h ALA 21 N 3.68 0.30 -0.60 7.82 0.00 -0.87 -0.39 119.26 129.20 3bj1 h ALA 21 Ca 0.00 -0.06 -0.07 0.00 0.00 0.00 0.00 54.91 54.77 3bj1 h ALA 21 Cb 1.24 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.92 3bj1 h ALA 21 CO 0.14 -0.17 0.09 0.93 0.00 0.00 0.00 179.25 180.24 3bj1 h GLU 22 N 0.28 1.00 -0.45 0.00 3.07 -1.84 -0.74 114.58 115.91 3bj1 h GLU 22 Ca 0.08 -0.28 0.08 0.00 -0.50 0.00 0.00 59.36 58.75 3bj1 h GLU 22 Cb 0.06 -0.11 -0.07 0.00 -0.84 0.00 0.00 28.75 27.79 3bj1 h GLU 22 CO -0.01 0.95 0.06 1.49 -1.40 0.00 0.00 179.01 180.09 3bj1 h GLU 23 N 0.91 0.18 -0.47 2.33 4.81 -1.87 -1.67 114.58 118.79 3bj1 h GLU 23 Ca 0.18 -0.01 0.01 0.00 -0.13 0.00 0.00 59.36 59.41 3bj1 h GLU 23 Cb 0.44 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.75 3bj1 h GLU 23 CO 0.01 0.12 0.30 0.82 -0.73 0.00 0.00 179.01 179.53 3bj1 h ILE 24 N 0.18 1.08 0.10 2.32 2.04 -0.42 -0.17 117.51 122.64 3bj1 h ILE 24 Ca 0.22 -0.20 -0.00 0.00 1.00 0.00 0.00 64.86 65.87 3bj1 h ILE 24 Cb 0.30 0.43 0.00 0.00 -0.74 0.00 0.00 36.82 36.81 3bj1 h ILE 24 CO -0.32 0.11 -0.05 1.23 0.00 0.00 0.00 178.15 179.13 3bj1 h GLY 25 N 0.60 -0.13 0.29 5.37 0.00 -0.91 -0.23 103.07 108.05 3bj1 h GLY 25 Ca 0.18 0.05 0.05 0.00 0.00 0.00 0.00 47.33 47.61 3bj1 h GLY 25 CO -0.06 -0.05 -0.21 0.00 0.00 0.00 0.00 176.54 176.21 3bj1 h ALA 26 N 0.65 -0.14 -0.44 3.60 0.00 -1.19 -2.06 119.26 119.68 3bj1 h ALA 26 Ca -0.01 0.06 -0.05 0.00 0.00 0.00 0.00 54.91 54.90 3bj1 h ALA 26 Cb 0.20 0.43 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 3bj1 h ALA 26 CO 0.02 -0.66 0.06 -0.44 0.00 0.00 0.00 179.25 178.24 3bj1 h ASP 27 N -0.25 0.71 -0.88 0.00 5.19 -0.97 -0.97 116.42 119.25 3bj1 h ASP 27 Ca 0.11 -0.27 0.01 0.00 -0.62 0.00 0.00 57.03 56.27 3bj1 h ASP 27 Cb 0.42 -0.19 -0.04 0.00 0.18 0.00 0.00 39.33 39.70 3bj1 h ASP 27 CO -0.32 0.80 0.58 0.00 -3.12 0.00 0.00 179.24 177.18 3bj1 h ALA 28 N 0.94 1.13 -0.48 3.45 0.00 -0.96 0.15 119.26 123.49 3bj1 h ALA 28 Ca 0.13 -0.06 -0.11 0.00 0.00 0.00 0.00 54.91 54.88 3bj1 h ALA 28 Cb 0.39 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 3bj1 h ALA 28 CO 0.01 0.51 -0.13 1.25 0.00 0.00 0.00 179.25 180.89 3bj1 h LEU 29 N 1.18 0.95 -0.34 0.00 5.85 -1.28 -0.54 115.31 121.12 3bj1 h LEU 29 Ca 0.33 -0.36 0.05 0.00 0.84 0.00 0.00 57.88 58.73 3bj1 h LEU 29 Cb -0.12 -0.26 -0.04 0.00 0.37 0.00 0.00 40.66 40.61 3bj1 h LEU 29 CO -0.08 1.09 0.07 1.23 -0.34 0.00 0.00 178.44 180.41 3bj1 h GLY 30 N 0.79 0.39 0.72 3.75 0.00 -0.71 -1.86 103.07 106.14 3bj1 h GLY 30 Ca 0.12 -0.02 0.02 0.00 0.00 0.00 0.00 47.33 47.45 3bj1 h GLY 30 CO 0.05 -0.02 -0.13 3.21 0.00 0.00 0.00 176.54 179.65 3bj1 h ARG 31 N 0.18 -0.23 -0.42 4.80 3.08 -0.52 -2.13 114.38 119.14 3bj1 h ARG 31 Ca 0.16 0.02 0.07 0.00 0.07 0.00 0.00 59.98 60.29 3bj1 h ARG 31 Cb 0.18 0.05 -0.06 0.00 0.08 0.00 0.00 29.97 30.22 3bj1 h ARG 31 CO -0.21 -0.15 0.09 1.98 -1.07 0.00 0.00 179.97 180.61 3bj1 h MET 32 N -0.24 0.22 -0.65 0.04 4.05 -0.88 0.15 114.93 117.62 3bj1 h MET 32 Ca 0.04 -0.01 -0.02 0.00 -0.28 0.00 0.00 59.70 59.42 3bj1 h MET 32 Cb 0.28 -0.05 -0.03 0.00 -0.80 0.00 0.00 31.60 31.00 3bj1 h MET 32 CO -0.10 0.15 0.33 -0.07 0.23 0.00 0.00 176.91 177.44 3bj1 h LEU 33 N 0.23 0.84 0.12 3.39 3.38 -1.19 -0.52 115.31 121.56 3bj1 h LEU 33 Ca 0.21 -0.12 -0.25 0.00 0.09 0.00 0.00 57.88 57.80 3bj1 h LEU 33 Cb 0.25 -0.22 0.03 0.00 0.09 0.00 0.00 40.66 40.81 3bj1 h LEU 33 CO -0.26 0.73 -1.06 0.00 0.09 0.00 0.00 178.44 177.93 3bj1 h ALA 34 N 1.15 -0.03 0.04 1.53 0.00 -1.19 -3.23 119.26 117.53 3bj1 h ALA 34 Ca 0.23 -0.73 -0.23 0.00 0.00 0.00 0.00 54.91 54.17 3bj1 h ALA 34 Cb 0.10 0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.99 3bj1 h ALA 34 CO -0.03 0.56 -1.01 0.28 0.00 0.00 0.00 179.25 179.04 3bj1 h VAL 35 N 0.05 1.46 -2.11 0.00 2.07 -0.75 -3.38 116.25 113.59 3bj1 h VAL 35 Ca -0.17 -2.70 -0.58 0.00 0.82 0.00 0.00 66.70 64.07 3bj1 h VAL 35 Cb 1.78 2.59 -0.41 0.00 -1.52 0.00 0.00 31.29 33.74 3bj1 h VAL 35 CO 0.20 0.79 -0.80 -1.22 0.02 0.00 0.00 177.57 176.56 3bj1 n TYR 36 N -3.65 2.03 0.16 1.57 4.01 -0.20 -4.97 117.16 116.11 3bj1 n TYR 36 Ca -0.06 -3.92 0.05 0.00 -0.16 0.00 0.00 57.90 53.81 3bj1 n TYR 36 Cb 0.88 -0.47 0.25 0.00 -0.31 0.00 0.00 39.34 39.69 3bj1 n TYR 36 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 3bj1 n PRO 37 N 1.07 0.06 0.13 -0.72 -0.04 -1.22 -0.87 135.00 133.40 3bj1 n PRO 37 Ca 0.26 0.49 0.19 0.00 -0.04 0.00 0.00 63.50 64.40 3bj1 n PRO 37 Cb 0.46 -1.66 0.77 0.00 -0.04 0.00 0.00 33.50 33.03 3bj1 n PRO 37 CO 0.00 0.00 0.00 -0.56 -0.04 0.00 0.00 175.50 174.90 3bj1 h GLN 38 N 0.00 0.00 0.00 0.54 3.07 -1.91 -1.37 115.11 115.44 3bj1 h GLN 38 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 3bj1 h GLN 38 Cb 0.08 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.64 3bj1 h GLN 38 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.83 179.17 3bj1 n THR 39 N -3.78 0.67 0.26 1.86 -2.24 -0.05 -3.60 114.28 107.40 3bj1 n THR 39 Ca 0.05 -0.03 0.11 0.00 -2.27 0.00 0.00 64.05 61.91 3bj1 n THR 39 Cb 0.51 -0.84 0.72 0.00 -2.10 0.00 0.00 70.33 68.63 3bj1 n THR 39 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 3bj1 h LYS 40 N 0.00 0.00 0.00 -0.78 1.57 -1.45 -2.66 116.57 113.26 3bj1 h LYS 40 Ca 0.00 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3bj1 h LYS 40 Cb 0.55 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.86 3bj1 h LYS 40 CO 0.00 0.09 -0.02 0.00 -0.57 0.00 0.00 179.45 178.95 3bj1 h THR 41 N 0.00 0.73 0.00 -0.16 1.03 -1.77 -2.09 112.91 110.65 3bj1 h THR 41 Ca -0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 66.41 66.33 3bj1 h THR 41 Cb 0.21 1.04 0.00 0.00 -1.07 0.00 0.00 68.15 68.33 3bj1 h THR 41 CO 0.01 0.02 0.00 1.88 -0.01 0.00 0.00 175.52 177.42 3bj1 h TYR 42 N 0.00 0.00 -0.25 0.00 0.05 -1.75 -3.33 116.97 111.69 3bj1 h TYR 42 Ca -0.00 0.00 -0.21 0.00 0.05 0.00 0.00 58.73 58.57 3bj1 h TYR 42 Cb 0.04 0.00 -0.23 0.00 1.01 0.00 0.00 36.73 37.55 3bj1 h TYR 42 CO 0.00 0.00 -0.76 1.19 -1.05 0.00 0.00 178.16 177.54 3bj1 n PHE 43 N -2.82 0.86 0.43 4.88 3.72 -0.79 -4.86 117.46 118.88 3bj1 n PHE 43 Ca 0.04 -1.57 0.06 0.00 -0.05 0.00 0.00 57.45 55.92 3bj1 n PHE 43 Cb 0.43 -0.25 0.26 0.00 -0.94 0.00 0.00 39.48 38.98 3bj1 n PHE 43 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58 3bj1 n SER 44 N -0.64 0.00 -0.04 4.37 3.41 -1.18 -2.28 113.62 117.27 3bj1 n SER 44 Ca 0.22 0.44 -0.10 0.00 -0.26 0.00 0.00 58.87 59.17 3bj1 n SER 44 Cb 0.87 -0.47 -0.03 0.00 -0.26 0.00 0.00 64.21 64.32 3bj1 n SER 44 CO 0.00 0.00 0.00 1.12 -0.16 0.00 0.00 175.04 176.00 3bj1 h HIS 45 N 0.00 0.21 -2.55 7.33 -0.00 -1.91 -3.44 115.15 114.79 3bj1 h HIS 45 Ca 0.00 0.01 -0.56 0.00 -0.00 0.00 0.00 60.37 59.82 3bj1 h HIS 45 Cb 0.19 -0.07 -0.01 0.00 -0.00 0.00 0.00 27.41 27.52 3bj1 h HIS 45 CO 0.00 0.13 1.19 -1.58 -0.00 0.00 0.00 177.93 177.66 3bj1 s TRP 46 N -6.18 1.80 0.22 6.12 0.51 -0.96 -4.90 118.94 115.55 3bj1 s TRP 46 Ca -0.13 0.28 0.12 0.00 -2.12 0.00 0.00 56.10 54.26 3bj1 s TRP 46 Cb 0.09 -4.00 0.39 0.00 -0.81 0.00 0.00 33.47 29.13 3bj1 s TRP 46 CO 0.69 -3.78 1.61 0.87 -0.51 0.00 0.00 176.95 175.83 3bj1 h LYS 47 N 10.99 0.00 -4.71 4.98 1.57 -1.89 -3.41 116.57 124.10 3bj1 h LYS 47 Ca -0.39 0.00 -0.68 0.00 -1.87 0.00 0.00 60.65 57.72 3bj1 h LYS 47 Cb 1.19 0.00 -0.36 0.00 0.08 0.00 0.00 32.23 33.14 3bj1 h LYS 47 CO 0.97 0.58 -0.70 0.34 -0.57 0.00 0.00 179.45 180.08 3bj1 s ASP 48 N -6.72 4.84 -0.01 0.86 -1.08 -1.26 -4.94 116.67 108.36 3bj1 s ASP 48 Ca -0.01 -1.67 0.19 0.00 -0.52 0.00 0.00 52.55 50.54 3bj1 s ASP 48 Cb 0.12 -1.68 0.54 0.00 -1.46 0.00 0.00 42.92 40.44 3bj1 s ASP 48 CO 0.75 -0.33 1.45 0.18 0.52 0.00 0.00 175.17 177.74 3bj1 n LEU 49 N 4.48 3.32 -4.78 -1.34 4.32 -1.26 -4.60 117.00 117.14 3bj1 n LEU 49 Ca -0.07 -1.66 -0.36 0.00 -0.02 0.00 0.00 56.01 53.90 3bj1 n LEU 49 Cb 0.42 -0.42 -0.03 0.00 -1.62 0.00 0.00 43.42 41.78 3bj1 n LEU 49 CO 0.25 0.81 0.75 -0.94 -1.22 0.00 0.00 177.39 177.05 3bj1 s SER 50 N -0.99 6.47 0.52 -1.43 1.04 -1.26 -4.71 113.70 113.34 3bj1 s SER 50 Ca 0.41 2.08 -0.22 0.00 0.48 0.00 0.00 55.95 58.70 3bj1 s SER 50 Cb 0.22 -2.58 -0.06 0.00 0.10 0.00 0.00 66.02 63.70 3bj1 s SER 50 CO 0.27 -0.69 1.25 -2.16 0.98 0.00 0.00 173.24 172.89 3bj1 s PRO 51 N -2.75 3.38 0.00 4.02 0.04 -1.26 -1.25 135.00 137.17 3bj1 s PRO 51 Ca 0.62 1.96 0.00 0.00 0.04 0.00 0.00 61.00 63.62 3bj1 s PRO 51 Cb -0.22 -2.26 0.00 0.00 0.04 0.00 0.00 34.50 32.06 3bj1 s PRO 51 CO 0.27 -0.92 0.00 0.41 0.04 0.00 0.00 177.00 176.81 3bj1 n GLY 52 N 0.56 2.00 3.77 0.56 0.00 -1.26 -5.03 105.19 105.79 3bj1 n GLY 52 Ca 0.10 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.74 3bj1 n GLY 52 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3bj1 s SER 53 N -3.39 6.23 0.20 1.61 1.04 -0.38 -4.88 113.70 114.12 3bj1 s SER 53 Ca 0.00 2.36 -0.11 0.00 0.48 0.00 0.00 55.95 58.68 3bj1 s SER 53 Cb 0.00 -2.61 0.18 0.00 0.10 0.00 0.00 66.02 63.69 3bj1 s SER 53 CO 0.00 -0.88 1.80 0.00 0.98 0.00 0.00 173.24 175.14 3bj1 h ALA 54 N 2.22 0.78 -0.20 5.32 0.00 -1.89 -0.63 119.26 124.86 3bj1 h ALA 54 Ca -0.49 0.01 -0.08 0.00 0.00 0.00 0.00 54.91 54.35 3bj1 h ALA 54 Cb 1.25 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.91 3bj1 h ALA 54 CO 0.61 0.00 -0.24 -1.35 0.00 0.00 0.00 179.25 178.27 3bj1 h PRO 55 N 0.62 0.36 -0.30 0.00 0.11 -1.92 0.90 132.00 131.76 3bj1 h PRO 55 Ca 0.26 -0.13 -0.18 0.00 0.11 0.00 0.00 66.00 66.06 3bj1 h PRO 55 Cb 0.14 -0.03 -0.00 0.00 0.11 0.00 0.00 31.00 31.22 3bj1 h PRO 55 CO -0.16 0.59 -0.52 0.28 -0.21 0.00 0.00 178.00 177.98 3bj1 h VAL 56 N 0.33 1.27 -0.15 3.15 2.07 -1.70 -1.42 116.25 119.80 3bj1 h VAL 56 Ca 0.05 -1.70 0.02 0.00 0.82 0.00 0.00 66.70 65.90 3bj1 h VAL 56 Cb 0.61 1.58 -0.02 0.00 -1.52 0.00 0.00 31.29 31.94 3bj1 h VAL 56 CO 0.04 0.56 0.00 0.78 0.02 0.00 0.00 177.57 178.97 3bj1 h ASN 57 N 0.68 -0.05 -0.35 0.57 2.35 -0.85 0.17 115.58 118.11 3bj1 h ASN 57 Ca 0.02 0.03 -0.13 0.00 -0.55 0.00 0.00 56.30 55.68 3bj1 h ASN 57 Cb 1.12 0.06 -0.01 0.00 0.05 0.00 0.00 38.32 39.54 3bj1 h ASN 57 CO 0.12 -0.00 -0.29 0.11 -1.65 0.00 0.00 177.43 175.71 3bj1 h LYS 58 N 0.05 0.81 0.00 0.81 1.79 -0.65 -2.64 116.57 116.75 3bj1 h LYS 58 Ca 0.07 -0.41 -0.11 0.00 -2.18 0.00 0.00 60.65 58.02 3bj1 h LYS 58 Cb 0.08 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.72 3bj1 h LYS 58 CO -0.12 1.04 -0.53 1.25 -1.08 0.00 0.00 179.45 180.01 3bj1 h HIS 59 N 0.60 0.00 -0.47 -1.35 2.76 -1.22 -2.78 115.15 112.69 3bj1 h HIS 59 Ca 0.06 0.00 -0.02 0.00 -2.20 0.00 0.00 60.37 58.22 3bj1 h HIS 59 Cb 0.86 0.00 -0.02 0.00 1.55 0.00 0.00 27.41 29.80 3bj1 h HIS 59 CO 0.07 0.53 0.23 0.78 -1.30 0.00 0.00 177.93 178.24 3bj1 h GLY 60 N 2.26 0.72 0.29 5.26 0.00 -0.81 -0.92 103.07 109.87 3bj1 h GLY 60 Ca -0.01 -0.35 0.11 0.00 0.00 0.00 0.00 47.33 47.09 3bj1 h GLY 60 CO 0.07 0.33 0.27 0.50 0.00 0.00 0.00 176.54 177.72 3bj1 h LYS 61 N 0.61 0.44 -0.42 4.80 1.57 -1.32 -1.83 116.57 120.41 3bj1 h LYS 61 Ca 0.16 -0.03 -0.04 0.00 -1.87 0.00 0.00 60.65 58.87 3bj1 h LYS 61 Cb 0.11 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.31 3bj1 h LYS 61 CO -0.02 0.29 0.10 1.15 -0.57 0.00 0.00 179.45 180.39 3bj1 h THR 62 N 0.45 1.23 -0.38 -0.16 2.02 -1.17 -0.69 112.91 114.22 3bj1 h THR 62 Ca 0.36 -0.81 -0.02 0.00 0.77 0.00 0.00 66.41 66.71 3bj1 h THR 62 Cb 0.48 0.96 -0.02 0.00 -1.74 0.00 0.00 68.15 67.83 3bj1 h THR 62 CO -0.34 0.28 0.16 0.40 0.37 0.00 0.00 175.52 176.39 3bj1 h ILE 63 N 0.54 1.18 -0.93 3.11 1.08 -0.99 -0.29 117.51 121.22 3bj1 h ILE 63 Ca 0.13 -0.55 -0.00 0.00 -0.39 0.00 0.00 64.86 64.05 3bj1 h ILE 63 Cb 0.33 0.84 -0.05 0.00 -3.07 0.00 0.00 36.82 34.88 3bj1 h ILE 63 CO 0.00 0.20 0.57 0.24 -0.69 0.00 0.00 178.15 178.48 3bj1 h MET 64 N 0.47 1.26 -0.82 2.37 2.86 -1.27 -0.07 114.93 119.72 3bj1 h MET 64 Ca 0.13 -0.11 0.02 0.00 -2.06 0.00 0.00 59.70 57.68 3bj1 h MET 64 Cb 0.16 -0.27 -0.05 0.00 0.06 0.00 0.00 31.60 31.51 3bj1 h MET 64 CO -0.01 0.87 0.53 0.78 1.06 0.00 0.00 176.91 180.14 3bj1 h GLY 65 N 1.28 1.17 0.95 8.32 0.00 -0.78 0.25 103.07 114.26 3bj1 h GLY 65 Ca 0.34 -0.41 0.02 0.00 0.00 0.00 0.00 47.33 47.27 3bj1 h GLY 65 CO -0.06 0.37 0.58 -1.33 0.00 0.00 0.00 176.54 176.10 3bj1 h GLY 66 N 1.06 1.26 1.38 4.60 0.00 -0.46 -0.48 103.07 110.43 3bj1 h GLY 66 Ca 0.32 -0.45 -0.18 0.00 0.00 0.00 0.00 47.33 47.02 3bj1 h GLY 66 CO -0.09 0.42 -0.60 1.41 0.00 0.00 0.00 176.54 177.67 3bj1 h LEU 67 N 1.16 0.72 -0.57 3.11 3.38 -0.56 -0.98 115.31 121.57 3bj1 h LEU 67 Ca 0.33 -0.41 0.02 0.00 0.09 0.00 0.00 57.88 57.91 3bj1 h LEU 67 Cb -0.08 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 40.43 3bj1 h LEU 67 CO -0.09 1.16 0.36 0.58 0.09 0.00 0.00 178.44 180.54 3bj1 h VAL 68 N 0.48 1.11 -0.37 1.22 2.07 -0.36 0.72 116.25 121.12 3bj1 h VAL 68 Ca -0.00 -0.25 0.07 0.00 0.82 0.00 0.00 66.70 67.34 3bj1 h VAL 68 Cb 1.17 0.32 -0.07 0.00 -1.52 0.00 0.00 31.29 31.20 3bj1 h VAL 68 CO 0.12 0.13 -0.05 -0.78 0.02 0.00 0.00 177.57 177.01 3bj1 h ASP 69 N 0.73 -0.25 -0.83 0.57 3.58 -1.01 -0.40 116.42 118.81 3bj1 h ASP 69 Ca 0.22 0.10 0.03 0.00 0.42 0.00 0.00 57.03 57.80 3bj1 h ASP 69 Cb -0.04 0.19 -0.05 0.00 1.72 0.00 0.00 39.33 41.16 3bj1 h ASP 69 CO -0.07 -0.08 0.53 0.00 -2.88 0.00 0.00 179.24 176.74 3bj1 h ALA 70 N 1.35 1.09 -0.44 -0.78 0.00 -0.63 -0.34 119.26 119.50 3bj1 h ALA 70 Ca 0.18 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.06 3bj1 h ALA 70 Cb 0.26 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 3bj1 h ALA 70 CO -0.34 0.36 0.29 0.28 0.00 0.00 0.00 179.25 179.84 3bj1 h VAL 71 N 1.04 1.12 0.00 0.00 2.07 -0.56 -0.67 116.25 119.25 3bj1 h VAL 71 Ca 0.33 -0.22 -0.01 0.00 0.82 0.00 0.00 66.70 67.62 3bj1 h VAL 71 Cb 0.00 0.48 -0.00 0.00 -1.52 0.00 0.00 31.29 30.25 3bj1 h VAL 71 CO -0.11 0.11 -0.02 0.00 0.02 0.00 0.00 177.57 177.57 3bj1 h ALA 72 N 1.16 1.84 -0.29 1.67 0.00 -0.40 -2.91 119.26 120.31 3bj1 h ALA 72 Ca 0.16 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.01 3bj1 h ALA 72 Cb -0.06 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 3bj1 h ALA 72 CO -0.03 0.03 0.00 0.43 0.00 0.00 0.00 179.25 179.68 3bj1 n SER 73 N -4.33 3.73 0.32 0.00 7.64 -0.20 -4.78 113.62 116.00 3bj1 n SER 73 Ca -0.03 -3.14 0.21 0.00 1.01 0.00 0.00 58.87 56.93 3bj1 n SER 73 Cb 0.11 -0.57 1.12 0.00 -1.01 0.00 0.00 64.21 63.86 3bj1 n SER 73 CO 0.00 0.00 0.00 -0.29 -3.01 0.00 0.00 175.04 171.74 3bj1 h ILE 74 N 1.72 0.00 0.00 0.44 2.10 -0.95 -1.46 117.51 119.36 3bj1 h ILE 74 Ca 0.04 -0.07 -0.08 0.00 1.08 0.00 0.00 64.86 65.83 3bj1 h ILE 74 Cb 1.52 1.04 -0.01 0.00 -1.09 0.00 0.00 36.82 38.28 3bj1 h ILE 74 CO 0.27 0.00 -0.39 0.44 -1.08 0.00 0.00 178.15 177.39 3bj1 h ASP 75 N 0.00 0.00 -1.63 2.19 3.32 -1.86 -3.38 116.42 115.05 3bj1 h ASP 75 Ca 0.00 0.00 -0.33 0.00 0.02 0.00 0.00 57.03 56.72 3bj1 h ASP 75 Cb 0.07 0.00 -0.26 0.00 0.22 0.00 0.00 39.33 39.36 3bj1 h ASP 75 CO 0.00 0.39 -0.69 -0.62 -1.72 0.00 0.00 179.24 176.61 3bj1 s ASP 76 N -6.38 -0.01 0.26 6.45 -1.08 -0.56 -5.03 116.67 110.32 3bj1 s ASP 76 Ca 0.03 -2.09 -0.02 0.00 -0.52 0.00 0.00 52.55 49.95 3bj1 s ASP 76 Cb 0.09 0.88 0.34 0.00 -1.46 0.00 0.00 42.92 42.76 3bj1 s ASP 76 CO 0.71 -0.14 1.76 -0.07 0.52 0.00 0.00 175.17 177.95 3bj1 h LEU 77 N 5.74 0.74 -0.04 -1.34 3.38 -1.72 -1.61 115.31 120.46 3bj1 h LEU 77 Ca 0.13 -0.18 0.03 0.00 0.09 0.00 0.00 57.88 57.95 3bj1 h LEU 77 Cb 1.04 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 41.55 3bj1 h LEU 77 CO 0.17 0.82 -0.22 0.78 0.09 0.00 0.00 178.44 180.08 3bj1 h ASN 78 N 0.72 -0.66 -0.48 -0.43 4.21 -1.89 0.65 115.58 117.71 3bj1 h ASN 78 Ca 0.14 0.10 -0.03 0.00 1.21 0.00 0.00 56.30 57.72 3bj1 h ASN 78 Cb 0.46 0.28 -0.02 0.00 -1.12 0.00 0.00 38.32 37.91 3bj1 h ASN 78 CO 0.02 -0.28 0.19 0.00 -1.29 0.00 0.00 177.43 176.07 3bj1 h ALA 79 N 0.58 0.62 0.00 -0.83 0.00 -1.93 -2.90 119.26 114.81 3bj1 h ALA 79 Ca 0.07 -0.15 -0.08 0.00 0.00 0.00 0.00 54.91 54.75 3bj1 h ALA 79 Cb 0.43 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 3bj1 h ALA 79 CO -0.23 0.23 -0.39 0.78 0.00 0.00 0.00 179.25 179.65 3bj1 h GLY 80 N 0.63 0.00 -1.94 0.00 0.00 -0.95 -3.04 103.07 97.78 3bj1 h GLY 80 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.49 3bj1 h GLY 80 CO -0.01 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.57 3bj1 n LEU 81 N -3.86 4.10 -0.13 3.11 4.77 0.19 -4.72 117.00 120.47 3bj1 n LEU 81 Ca -0.01 -2.85 -0.05 0.00 -0.03 0.00 0.00 56.01 53.06 3bj1 n LEU 81 Cb 0.45 -0.53 0.03 0.00 -2.33 0.00 0.00 43.42 41.04 3bj1 n LEU 81 CO 0.38 0.68 0.96 0.25 -1.33 0.00 0.00 177.39 178.33 3bj1 h LEU 82 N 2.29 0.20 -0.33 2.23 6.46 -1.38 0.72 115.31 125.48 3bj1 h LEU 82 Ca 0.00 0.04 -0.01 0.00 -0.12 0.00 0.00 57.88 57.79 3bj1 h LEU 82 Cb 1.44 0.01 -0.02 0.00 -0.73 0.00 0.00 40.66 41.37 3bj1 h LEU 82 CO 0.24 0.15 0.18 0.00 -0.62 0.00 0.00 178.44 178.38 3bj1 h ALA 83 N 1.26 0.43 -0.21 1.25 0.00 -1.85 -1.21 119.26 118.93 3bj1 h ALA 83 Ca 0.19 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 54.91 3bj1 h ALA 83 Cb 0.16 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 3bj1 h ALA 83 CO -0.18 -0.04 -0.36 -0.07 0.00 0.00 0.00 179.25 178.60 3bj1 h LEU 84 N 0.41 0.46 0.04 0.00 3.38 -1.82 -1.42 115.31 116.37 3bj1 h LEU 84 Ca 0.12 -0.19 -0.00 0.00 0.09 0.00 0.00 57.88 57.90 3bj1 h LEU 84 Cb 0.07 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.69 3bj1 h LEU 84 CO -0.02 0.79 -0.02 -1.28 0.09 0.00 0.00 178.44 178.00 3bj1 h SER 85 N 0.38 -0.05 -0.72 -0.43 0.87 -0.60 -0.94 113.55 112.06 3bj1 h SER 85 Ca 0.04 -0.07 0.12 0.00 -1.23 0.00 0.00 61.79 60.65 3bj1 h SER 85 Cb 0.81 0.01 -0.09 0.00 -0.44 0.00 0.00 62.40 62.69 3bj1 h SER 85 CO 0.07 0.04 0.29 -0.33 -0.53 0.00 0.00 176.83 176.37 3bj1 h GLU 86 N -0.13 0.45 -0.10 2.24 4.39 -0.94 0.10 114.58 120.59 3bj1 h GLU 86 Ca -0.01 -0.03 -0.01 0.00 0.34 0.00 0.00 59.36 59.66 3bj1 h GLU 86 Cb 0.12 -0.10 -0.00 0.00 -0.10 0.00 0.00 28.75 28.66 3bj1 h GLU 86 CO 0.01 0.30 0.04 1.25 -1.16 0.00 0.00 179.01 179.44 3bj1 h LEU 87 N 0.46 0.14 -1.39 1.33 5.85 -1.02 0.55 115.31 121.24 3bj1 h LEU 87 Ca 0.38 -0.18 -0.03 0.00 0.84 0.00 0.00 57.88 58.89 3bj1 h LEU 87 Cb 0.54 -0.04 -0.00 0.00 0.37 0.00 0.00 40.66 41.53 3bj1 h LEU 87 CO -0.36 0.28 -0.17 0.45 -0.34 0.00 0.00 178.44 178.30 3bj1 h HIS 88 N -0.01 0.00 0.01 1.25 3.86 -0.73 -1.56 115.15 117.98 3bj1 h HIS 88 Ca 0.03 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.24 3bj1 h HIS 88 Cb 0.19 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.66 3bj1 h HIS 88 CO -0.01 0.17 -0.00 0.00 0.86 0.00 0.00 177.93 178.94 3bj1 h ALA 89 N 1.83 -0.01 0.00 2.45 0.00 -0.78 -1.37 119.26 121.38 3bj1 h ALA 89 Ca -0.00 -0.39 -0.20 0.00 0.00 0.00 0.00 54.91 54.32 3bj1 h ALA 89 Cb 0.60 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.36 3bj1 h ALA 89 CO 0.02 -0.04 -1.75 1.19 0.00 0.00 0.00 179.25 178.68 3bj1 n PHE 90 N -4.67 0.00 0.01 0.00 3.01 0.17 -4.12 117.46 111.86 3bj1 n PHE 90 Ca -0.08 0.00 -0.08 0.00 1.01 0.00 0.00 57.45 58.30 3bj1 n PHE 90 Cb 0.38 -0.52 -0.06 0.00 -0.01 0.00 0.00 39.48 39.27 3bj1 n PHE 90 CO 0.00 0.00 0.00 1.15 1.01 0.00 0.00 176.76 178.92 3bj1 h THR 91 N 0.00 0.66 -3.64 4.37 2.02 -1.57 -3.43 112.91 111.33 3bj1 h THR 91 Ca -0.29 -1.26 -0.46 0.00 0.77 0.00 0.00 66.41 65.17 3bj1 h THR 91 Cb 1.52 1.18 0.07 0.00 -1.74 0.00 0.00 68.15 69.19 3bj1 h THR 91 CO -0.03 0.20 0.19 -0.76 0.37 0.00 0.00 175.52 175.50 3bj1 s LEU 92 N -8.72 2.97 -0.41 2.58 1.43 -0.63 -5.04 118.68 110.86 3bj1 s LEU 92 Ca -0.09 0.49 0.10 0.00 -1.03 0.00 0.00 54.13 53.60 3bj1 s LEU 92 Cb -0.00 -3.21 0.42 0.00 0.03 0.00 0.00 46.19 43.42 3bj1 s LEU 92 CO 0.34 -1.42 1.01 -1.14 0.23 0.00 0.00 176.35 175.37 3bj1 n ARG 93 N -2.78 2.44 -1.65 1.70 3.00 -1.24 -4.05 116.66 114.08 3bj1 n ARG 93 Ca 0.07 -4.04 -0.50 0.00 -0.00 0.00 0.00 57.85 53.38 3bj1 n ARG 93 Cb 0.60 -1.87 -0.05 0.00 0.00 0.00 0.00 32.46 31.14 3bj1 n ARG 93 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 3bj1 n VAL 94 N -0.25 0.12 -1.98 5.15 0.31 -0.52 -4.90 118.33 116.27 3bj1 n VAL 94 Ca 0.27 -0.02 -0.43 0.00 -0.01 0.00 0.00 64.34 64.15 3bj1 n VAL 94 Cb 0.68 -1.28 -0.03 0.00 -0.91 0.00 0.00 33.84 32.30 3bj1 n VAL 94 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3bj1 s ASP 95 N 1.53 5.98 0.13 4.52 -1.08 -1.26 -4.83 116.67 121.67 3bj1 s ASP 95 Ca 0.85 1.48 0.09 0.00 -0.52 0.00 0.00 52.55 54.45 3bj1 s ASP 95 Cb -0.83 -2.53 0.47 0.00 -1.46 0.00 0.00 42.92 38.57 3bj1 s ASP 95 CO 0.47 -1.61 1.24 -2.65 0.52 0.00 0.00 175.17 173.14 3bj1 n PRO 96 N 8.26 0.06 -0.10 4.34 -0.02 -1.26 0.70 135.00 146.98 3bj1 n PRO 96 Ca 0.23 0.54 0.25 0.00 -2.02 0.00 0.00 63.50 62.50 3bj1 n PRO 96 Cb 0.46 -1.71 0.72 0.00 -0.02 0.00 0.00 33.50 32.94 3bj1 n PRO 96 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3bj1 h ALA 97 N 1.90 2.67 0.00 3.55 0.00 -2.02 -2.73 119.26 122.64 3bj1 h ALA 97 Ca 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 54.91 54.81 3bj1 h ALA 97 Cb 0.06 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 3bj1 h ALA 97 CO 0.00 -0.94 -0.35 -0.91 0.00 0.00 0.00 179.25 177.05 3bj1 h ASN 98 N 0.00 0.00 -0.54 0.00 2.35 -0.10 -3.34 115.58 113.95 3bj1 h ASN 98 Ca 0.35 0.00 0.03 0.00 -0.55 0.00 0.00 56.30 56.13 3bj1 h ASN 98 Cb 1.46 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 39.79 3bj1 h ASN 98 CO -0.00 0.35 0.32 -0.26 -1.65 0.00 0.00 177.43 176.18 3bj1 h PHE 99 N 0.00 0.59 -0.47 1.19 0.04 -1.66 -1.76 116.94 114.87 3bj1 h PHE 99 Ca -0.00 0.02 0.03 0.00 2.80 0.00 0.00 57.97 60.82 3bj1 h PHE 99 Cb 0.92 -0.19 -0.03 0.00 2.20 0.00 0.00 35.95 38.86 3bj1 h PHE 99 CO 0.00 0.33 0.31 -0.22 -0.60 0.00 0.00 178.31 178.13 3bj1 h LYS 100 N 0.62 0.50 -0.05 1.51 3.11 -1.74 -2.16 116.57 118.35 3bj1 h LYS 100 Ca 0.22 -0.03 -0.02 0.00 -2.81 0.00 0.00 60.65 58.01 3bj1 h LYS 100 Cb 0.05 -0.11 -0.00 0.00 -1.00 0.00 0.00 32.23 31.16 3bj1 h LYS 100 CO -0.11 0.33 -0.06 0.82 -2.81 0.00 0.00 179.45 177.62 3bj1 h ILE 101 N 0.51 1.39 -0.65 2.00 2.04 -1.49 -1.74 117.51 119.57 3bj1 h ILE 101 Ca 0.19 -1.25 0.07 0.00 1.00 0.00 0.00 64.86 64.87 3bj1 h ILE 101 Cb 0.13 2.10 -0.06 0.00 -0.74 0.00 0.00 36.82 38.25 3bj1 h ILE 101 CO -0.05 0.34 0.34 0.25 0.00 0.00 0.00 178.15 179.03 3bj1 h LEU 102 N -0.32 0.47 -0.24 1.44 5.85 -1.29 -1.04 115.31 120.19 3bj1 h LEU 102 Ca 0.01 0.04 0.04 0.00 0.84 0.00 0.00 57.88 58.81 3bj1 h LEU 102 Cb 0.58 -0.05 -0.04 0.00 0.37 0.00 0.00 40.66 41.52 3bj1 h LEU 102 CO 0.01 0.30 -0.01 0.28 -0.34 0.00 0.00 178.44 178.69 3bj1 h SER 103 N 0.61 -0.11 -0.33 1.25 0.02 -1.32 0.90 113.55 114.58 3bj1 h SER 103 Ca 0.30 0.06 -0.00 0.00 -0.84 0.00 0.00 61.79 61.30 3bj1 h SER 103 Cb 0.23 0.10 -0.02 0.00 0.14 0.00 0.00 62.40 62.86 3bj1 h SER 103 CO -0.21 -0.03 0.20 -0.74 -1.14 0.00 0.00 176.83 174.92 3bj1 h HIS 104 N 0.06 0.43 -0.41 3.45 -0.00 -0.95 -1.04 115.15 116.69 3bj1 h HIS 104 Ca 0.12 -0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.48 3bj1 h HIS 104 Cb 0.15 -0.14 -0.02 0.00 -0.00 0.00 0.00 27.41 27.40 3bj1 h HIS 104 CO -0.20 0.31 0.22 0.00 -0.00 0.00 0.00 177.93 178.25 3bj1 h ILE 106 N 0.56 1.26 -0.43 0.00 2.04 -0.41 -0.76 117.51 119.78 3bj1 h ILE 106 Ca 0.15 -0.96 0.00 0.00 1.00 0.00 0.00 64.86 65.05 3bj1 h ILE 106 Cb 0.02 1.38 -0.02 0.00 -0.74 0.00 0.00 36.82 37.47 3bj1 h ILE 106 CO -0.02 0.30 0.27 -0.07 0.00 0.00 0.00 178.15 178.63 3bj1 h LEU 107 N 0.23 0.50 -0.39 1.44 3.38 -0.64 -0.32 115.31 119.51 3bj1 h LEU 107 Ca 0.07 -0.04 0.01 0.00 0.09 0.00 0.00 57.88 58.02 3bj1 h LEU 107 Cb 0.45 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.05 3bj1 h LEU 107 CO 0.02 0.39 0.23 0.58 0.09 0.00 0.00 178.44 179.75 3bj1 h VAL 108 N 0.57 1.05 -0.32 1.22 2.07 -0.99 -0.51 116.25 119.35 3bj1 h VAL 108 Ca 0.15 -0.16 0.02 0.00 0.82 0.00 0.00 66.70 67.53 3bj1 h VAL 108 Cb -0.03 0.54 -0.02 0.00 -1.52 0.00 0.00 31.29 30.25 3bj1 h VAL 108 CO -0.03 0.09 0.16 -0.61 0.02 0.00 0.00 177.57 177.20 3bj1 h GLN 109 N 0.47 0.33 -0.83 1.57 5.75 -0.74 -2.19 115.11 119.47 3bj1 h GLN 109 Ca 0.15 -0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.62 3bj1 h GLN 109 Cb -0.00 -0.07 -0.04 0.00 1.07 0.00 0.00 27.48 28.43 3bj1 h GLN 109 CO -0.07 0.22 0.47 -0.07 -2.65 0.00 0.00 178.83 176.73 3bj1 h LEU 110 N 0.34 1.02 -1.56 -2.39 3.38 -0.88 -2.34 115.31 112.88 3bj1 h LEU 110 Ca 0.13 -0.09 0.01 0.00 0.09 0.00 0.00 57.88 58.03 3bj1 h LEU 110 Cb 0.03 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.50 3bj1 h LEU 110 CO -0.08 0.81 0.31 0.00 0.09 0.00 0.00 178.44 179.58 3bj1 h ALA 111 N 1.25 1.71 0.00 1.53 0.00 -0.70 0.34 119.26 123.39 3bj1 h ALA 111 Ca 0.29 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 55.14 3bj1 h ALA 111 Cb 0.00 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.61 3bj1 h ALA 111 CO -0.05 0.26 -0.15 -0.39 0.00 0.00 0.00 179.25 178.92 3bj1 h VAL 112 N 0.60 0.54 0.00 0.00 -1.51 -0.83 -3.12 116.25 111.92 3bj1 h VAL 112 Ca 0.18 -0.70 -0.21 0.00 -1.23 0.00 0.00 66.70 64.74 3bj1 h VAL 112 Cb -0.01 1.46 -0.04 0.00 -2.13 0.00 0.00 31.29 30.58 3bj1 h VAL 112 CO -0.04 0.14 -1.81 1.17 -1.23 0.00 0.00 177.57 175.80 3bj1 n LYS 113 N -3.54 1.57 -2.90 5.19 4.81 -0.75 -4.73 118.16 117.81 3bj1 n LYS 113 Ca -0.01 0.02 -0.25 0.00 -0.87 0.00 0.00 58.31 57.20 3bj1 n LYS 113 Cb 0.29 -1.30 -0.03 0.00 0.02 0.00 0.00 35.03 34.01 3bj1 n LYS 113 CO 0.00 0.00 0.00 1.19 1.17 0.00 0.00 177.40 179.76 3bj1 n PHE 114 N -2.58 3.35 0.22 5.64 3.72 0.11 -4.93 117.46 122.99 3bj1 n PHE 114 Ca -0.21 -3.81 0.05 0.00 -0.05 0.00 0.00 57.45 53.43 3bj1 n PHE 114 Cb 0.85 -0.42 0.49 0.00 -0.94 0.00 0.00 39.48 39.46 3bj1 n PHE 114 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 3bj1 h PRO 115 N 2.92 0.00 0.00 -1.08 0.13 -1.74 -1.69 132.00 130.54 3bj1 h PRO 115 Ca 0.14 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.27 3bj1 h PRO 115 Cb 0.65 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.78 3bj1 h PRO 115 CO 0.77 0.21 -0.04 0.87 -0.23 0.00 0.00 178.00 179.58 3bj1 h LYS 116 N 0.00 0.00 -0.00 0.86 1.57 -1.91 -2.20 116.57 114.88 3bj1 h LYS 116 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3bj1 h LYS 116 Cb 0.38 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.69 3bj1 h LYS 116 CO 0.03 0.04 -0.03 -0.25 -0.57 0.00 0.00 179.45 178.67 3bj1 n ASP 117 N -3.20 0.46 -3.00 0.86 8.00 -0.64 -4.28 116.55 114.75 3bj1 n ASP 117 Ca -0.01 -0.96 -0.39 0.00 0.71 0.00 0.00 54.79 54.15 3bj1 n ASP 117 Cb 0.25 -0.04 0.03 0.00 -0.02 0.00 0.00 41.12 41.35 3bj1 n ASP 117 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 3bj1 n PHE 118 N -0.74 3.00 -1.54 1.24 3.01 -0.83 -4.59 117.46 117.01 3bj1 n PHE 118 Ca 0.20 -2.45 -0.32 0.00 1.01 0.00 0.00 57.45 55.89 3bj1 n PHE 118 Cb 0.21 -1.09 0.06 0.00 -0.01 0.00 0.00 39.48 38.66 3bj1 n PHE 118 CO 0.00 0.00 0.00 0.95 1.01 0.00 0.00 176.76 178.72 3bj1 s THR 119 N -4.99 3.34 0.32 4.37 -4.23 -1.26 -4.78 115.64 108.40 3bj1 s THR 119 Ca 0.50 0.53 0.04 0.00 -1.18 0.00 0.00 61.69 61.58 3bj1 s THR 119 Cb 0.40 -3.04 0.30 0.00 1.34 0.00 0.00 72.50 71.49 3bj1 s THR 119 CO -0.35 -0.47 1.88 -0.65 -0.54 0.00 0.00 174.62 174.48 3bj1 h PRO 120 N -0.49 0.84 -0.03 3.99 0.11 -1.99 -0.83 132.00 133.61 3bj1 h PRO 120 Ca -0.45 -0.05 -0.16 0.00 0.11 0.00 0.00 66.00 65.45 3bj1 h PRO 120 Cb 1.24 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.14 3bj1 h PRO 120 CO 0.53 0.56 -0.71 0.93 -0.21 0.00 0.00 178.00 179.10 3bj1 h GLU 121 N 0.87 0.14 -0.14 1.05 5.08 -1.97 -0.40 114.58 119.21 3bj1 h GLU 121 Ca 0.44 -0.12 -0.13 0.00 -1.00 0.00 0.00 59.36 58.55 3bj1 h GLU 121 Cb 0.49 0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.77 3bj1 h GLU 121 CO -0.20 0.79 -0.41 0.28 -1.00 0.00 0.00 179.01 178.47 3bj1 h VAL 122 N 0.10 1.36 -0.89 3.13 2.07 -1.77 -2.55 116.25 117.69 3bj1 h VAL 122 Ca -0.02 -1.69 0.09 0.00 0.82 0.00 0.00 66.70 65.91 3bj1 h VAL 122 Cb 1.25 2.05 -0.07 0.00 -1.52 0.00 0.00 31.29 32.99 3bj1 h VAL 122 CO 0.10 0.51 0.53 -0.74 0.02 0.00 0.00 177.57 178.00 3bj1 h HIS 123 N 0.15 0.97 -0.44 1.57 -0.00 -1.06 -0.39 115.15 115.96 3bj1 h HIS 123 Ca -0.01 0.03 0.06 0.00 -0.00 0.00 0.00 60.37 60.45 3bj1 h HIS 123 Cb 1.03 -0.30 -0.05 0.00 -0.00 0.00 0.00 27.41 28.08 3bj1 h HIS 123 CO 0.10 0.42 0.15 1.25 -0.00 0.00 0.00 177.93 179.86 3bj1 h LEU 124 N 0.90 0.16 -0.61 0.26 5.85 -0.96 0.73 115.31 121.64 3bj1 h LEU 124 Ca 0.42 0.05 -0.01 0.00 0.84 0.00 0.00 57.88 59.18 3bj1 h LEU 124 Cb 0.35 0.04 -0.03 0.00 0.37 0.00 0.00 40.66 41.39 3bj1 h LEU 124 CO -0.23 0.12 0.35 0.28 -0.34 0.00 0.00 178.44 178.62 3bj1 h SER 125 N 0.32 0.75 -0.54 1.25 0.02 -0.80 -1.84 113.55 112.70 3bj1 h SER 125 Ca 0.21 -0.08 -0.09 0.00 -0.84 0.00 0.00 61.79 60.99 3bj1 h SER 125 Cb 0.20 -0.19 -0.02 0.00 0.14 0.00 0.00 62.40 62.53 3bj1 h SER 125 CO -0.21 0.61 -0.01 1.88 -1.14 0.00 0.00 176.83 177.95 3bj1 h TYR 126 N 0.82 1.05 -0.59 3.45 0.05 -0.63 -1.88 116.97 119.25 3bj1 h TYR 126 Ca 0.22 -0.19 -0.09 0.00 0.05 0.00 0.00 58.73 58.72 3bj1 h TYR 126 Cb 0.01 -0.27 -0.02 0.00 1.01 0.00 0.00 36.73 37.46 3bj1 h TYR 126 CO -0.01 0.96 0.02 0.22 -1.05 0.00 0.00 178.16 178.30 3bj1 h ASP 127 N 0.84 0.98 -0.74 3.88 3.58 -0.69 -0.87 116.42 123.40 3bj1 h ASP 127 Ca 0.15 -0.26 -0.03 0.00 0.42 0.00 0.00 57.03 57.31 3bj1 h ASP 127 Cb 0.55 -0.26 -0.03 0.00 1.72 0.00 0.00 39.33 41.31 3bj1 h ASP 127 CO 0.03 1.02 0.35 0.11 -2.88 0.00 0.00 179.24 177.87 3bj1 h LYS 128 N 0.93 1.07 0.15 0.28 1.57 -1.11 -0.06 116.57 119.40 3bj1 h LYS 128 Ca 0.17 -0.16 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 3bj1 h LYS 128 Cb 0.51 -0.19 0.00 0.00 0.08 0.00 0.00 32.23 32.63 3bj1 h LYS 128 CO 0.02 0.84 -0.07 0.35 -0.57 0.00 0.00 179.45 180.02 3bj1 h PHE 129 N 1.04 -0.19 -0.14 -1.35 3.57 -0.93 -0.98 116.94 117.96 3bj1 h PHE 129 Ca 0.25 -0.00 -0.06 0.00 3.53 0.00 0.00 57.97 61.69 3bj1 h PHE 129 Cb 0.13 0.06 -0.01 0.00 2.79 0.00 0.00 35.95 38.92 3bj1 h PHE 129 CO 0.01 -0.09 -0.19 0.74 -2.23 0.00 0.00 178.31 176.55 3bj1 h PHE 130 N -0.24 0.25 -0.41 0.41 0.04 -0.99 0.14 116.94 116.14 3bj1 h PHE 130 Ca -0.02 -0.03 -0.05 0.00 2.80 0.00 0.00 57.97 60.67 3bj1 h PHE 130 Cb 0.19 -0.07 -0.02 0.00 2.20 0.00 0.00 35.95 38.25 3bj1 h PHE 130 CO -0.06 0.41 0.07 1.03 -0.60 0.00 0.00 178.31 179.17 3bj1 h SER 131 N 0.22 0.65 -0.18 2.17 0.87 -0.82 -0.37 113.55 116.09 3bj1 h SER 131 Ca 0.04 -0.26 -0.10 0.00 -1.23 0.00 0.00 61.79 60.24 3bj1 h SER 131 Cb 0.46 -0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 62.23 3bj1 h SER 131 CO 0.03 0.75 -0.23 0.00 -0.53 0.00 0.00 176.83 176.84 3bj1 h ALA 132 N 0.93 0.99 0.32 6.23 0.00 -0.46 -0.83 119.26 126.43 3bj1 h ALA 132 Ca 0.13 -0.36 -0.02 0.00 0.00 0.00 0.00 54.91 54.66 3bj1 h ALA 132 Cb 0.37 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.02 3bj1 h ALA 132 CO 0.01 0.60 -0.15 0.28 0.00 0.00 0.00 179.25 179.98 3bj1 h VAL 133 N 0.56 0.69 -0.58 0.00 2.07 -0.51 0.28 116.25 118.75 3bj1 h VAL 133 Ca 0.08 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.70 3bj1 h VAL 133 Cb 0.70 0.69 -0.08 0.00 -1.52 0.00 0.00 31.29 31.07 3bj1 h VAL 133 CO 0.05 0.00 0.16 0.00 0.02 0.00 0.00 177.57 177.80 3bj1 h ALA 134 N 0.26 0.70 -0.77 1.67 0.00 -1.00 0.12 119.26 120.24 3bj1 h ALA 134 Ca -0.04 0.11 -0.04 0.00 0.00 0.00 0.00 54.91 54.94 3bj1 h ALA 134 Cb 0.33 0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 3bj1 h ALA 134 CO 0.07 -0.27 0.34 0.00 0.00 0.00 0.00 179.25 179.39 3bj1 h ARG 135 N 0.30 1.12 -0.69 0.00 3.08 -0.93 -1.08 114.38 116.18 3bj1 h ARG 135 Ca 0.30 -0.18 -0.05 0.00 0.07 0.00 0.00 59.98 60.13 3bj1 h ARG 135 Cb 0.41 -0.20 -0.03 0.00 0.08 0.00 0.00 29.97 30.24 3bj1 h ARG 135 CO -0.35 0.88 0.25 0.00 -1.07 0.00 0.00 179.97 179.68 3bj1 h ALA 136 N 1.27 0.91 0.00 0.04 0.00 -0.24 -2.47 119.26 118.77 3bj1 h ALA 136 Ca 0.26 -0.20 -0.06 0.00 0.00 0.00 0.00 54.91 54.91 3bj1 h ALA 136 Cb 0.15 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 3bj1 h ALA 136 CO -0.03 0.55 -0.31 -0.07 0.00 0.00 0.00 179.25 179.40 3bj1 h LEU 137 N 1.00 0.00 0.00 0.00 3.38 -0.75 -2.79 115.31 116.15 3bj1 h LEU 137 Ca 0.23 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.20 3bj1 h LEU 137 Cb 0.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.00 3bj1 h LEU 137 CO -0.01 0.31 -0.06 0.00 0.09 0.00 0.00 178.44 178.76 3bj1 n ALA 138 N -2.33 2.46 -0.27 1.53 0.00 -0.43 -4.35 120.51 117.12 3bj1 n ALA 138 Ca -0.01 -0.12 0.03 0.00 0.00 0.00 0.00 53.44 53.34 3bj1 n ALA 138 Cb 0.41 -1.43 0.25 0.00 0.00 0.00 0.00 19.45 18.69 3bj1 n ALA 138 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3bj1 h GLU 139 N 0.00 0.97 -0.51 0.00 4.39 -1.17 -2.59 114.58 115.67 3bj1 h GLU 139 Ca 0.00 -0.06 0.00 0.00 0.34 0.00 0.00 59.36 59.64 3bj1 h GLU 139 Cb 0.52 -0.22 0.00 0.00 -0.10 0.00 0.00 28.75 28.95 3bj1 h GLU 139 CO 0.00 0.64 0.00 1.63 -1.16 0.00 0.00 179.01 180.12 3bj1 n LYS 140 N -4.46 2.29 0.04 2.33 4.76 -1.26 -4.21 118.16 117.65 3bj1 n LYS 140 Ca 0.12 -1.65 -0.08 0.00 -2.87 0.00 0.00 58.31 53.83 3bj1 n LYS 140 Cb 0.15 -1.47 0.08 0.00 -1.84 0.00 0.00 35.03 31.95 3bj1 n LYS 140 CO 0.00 0.00 0.00 1.88 -1.37 0.00 0.00 177.40 177.91 3bj1 h TYR 141 N 2.54 0.53 0.00 2.13 -1.99 -1.76 -3.47 116.97 114.96 3bj1 h TYR 141 Ca 0.00 -0.20 0.00 0.00 2.00 0.00 0.00 58.73 60.53 3bj1 h TYR 141 Cb 0.76 -0.10 0.00 0.00 2.00 0.00 0.00 36.73 39.39 3bj1 h TYR 141 CO 0.37 0.90 0.00 2.89 -0.00 0.00 0.00 178.16 182.32