#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 4.32 0.79 -3.43 1.43 -1.26 -5.04 118.68 115.49 3bj3 s LEU 2 Ca 0.00 1.77 -0.10 0.00 -1.03 0.00 0.00 54.13 54.77 3bj3 s LEU 2 Cb 0.00 -3.57 0.09 0.00 0.03 0.00 0.00 46.19 42.75 3bj3 s LEU 2 CO 0.00 -0.44 1.14 -0.94 0.23 0.00 0.00 176.35 176.33 3bj3 s SER 3 N 1.18 4.41 0.26 2.29 1.04 -1.26 -4.88 113.70 116.73 3bj3 s SER 3 Ca 0.54 0.56 -0.05 0.00 0.48 0.00 0.00 55.95 57.48 3bj3 s SER 3 Cb -0.24 -1.04 0.30 0.00 0.10 0.00 0.00 66.02 65.15 3bj3 s SER 3 CO 0.25 -1.92 1.87 0.28 0.98 0.00 0.00 173.24 174.70 3bj3 h SER 4 N -0.97 1.02 -0.47 7.02 0.02 -1.99 -1.87 113.55 116.31 3bj3 h SER 4 Ca -0.45 -0.10 0.04 0.00 -0.84 0.00 0.00 61.79 60.45 3bj3 h SER 4 Cb 1.31 -0.26 -0.04 0.00 0.14 0.00 0.00 62.40 63.55 3bj3 h SER 4 CO 0.59 0.83 0.22 0.50 -1.14 0.00 0.00 176.83 177.84 3bj3 h LYS 5 N 1.13 0.43 -0.35 3.45 3.64 -1.99 -1.08 116.57 121.80 3bj3 h LYS 5 Ca 0.28 -0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.61 3bj3 h LYS 5 Cb 0.06 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 31.77 3bj3 h LYS 5 CO -0.04 0.28 0.12 -0.44 -2.27 0.00 0.00 179.45 177.10 3bj3 h ASP 6 N 0.44 0.49 -0.59 4.20 3.32 -1.85 -1.48 116.42 120.95 3bj3 h ASP 6 Ca 0.21 -0.18 -0.03 0.00 0.02 0.00 0.00 57.03 57.04 3bj3 h ASP 6 Cb 0.14 -0.13 -0.03 0.00 0.22 0.00 0.00 39.33 39.53 3bj3 h ASP 6 CO -0.16 0.54 0.25 0.11 -1.72 0.00 0.00 179.24 178.26 3bj3 h LYS 7 N 0.41 0.87 -0.24 3.56 1.57 -1.15 -0.53 116.57 121.05 3bj3 h LYS 7 Ca 0.11 -0.15 0.03 0.00 -1.87 0.00 0.00 60.65 58.78 3bj3 h LYS 7 Cb 0.22 -0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.35 3bj3 h LYS 7 CO -0.01 0.73 0.06 -0.44 -0.57 0.00 0.00 179.45 179.22 3bj3 h ASP 8 N 0.81 0.04 -0.11 0.86 3.45 -1.07 -1.54 116.42 118.86 3bj3 h ASP 8 Ca 0.20 0.03 -0.06 0.00 0.43 0.00 0.00 57.03 57.63 3bj3 h ASP 8 Cb 0.17 0.04 -0.02 0.00 -0.56 0.00 0.00 39.33 38.96 3bj3 h ASP 8 CO -0.02 0.06 -0.09 0.00 -1.57 0.00 0.00 179.24 177.62 3bj3 h ALA 9 N 1.17 1.36 0.12 3.45 0.00 -0.98 -0.86 119.26 123.51 3bj3 h ALA 9 Ca 0.11 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 3bj3 h ALA 9 Cb 0.10 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.76 3bj3 h ALA 9 CO -0.13 0.44 -0.06 0.28 0.00 0.00 0.00 179.25 179.78 3bj3 h VAL 10 N 0.40 1.08 -0.92 0.00 2.07 -0.81 -2.32 116.25 115.75 3bj3 h VAL 10 Ca 0.08 -1.09 0.14 0.00 0.82 0.00 0.00 66.70 66.65 3bj3 h VAL 10 Cb 0.41 1.73 -0.09 0.00 -1.52 0.00 0.00 31.29 31.82 3bj3 h VAL 10 CO 0.02 0.25 0.54 0.11 0.02 0.00 0.00 177.57 178.51 3bj3 h LYS 11 N -0.70 0.76 0.56 1.57 1.57 -1.24 -0.38 116.57 118.71 3bj3 h LYS 11 Ca -0.02 -0.05 -0.02 0.00 -1.87 0.00 0.00 60.65 58.69 3bj3 h LYS 11 Cb 0.53 -0.17 -0.00 0.00 0.08 0.00 0.00 32.23 32.67 3bj3 h LYS 11 CO 0.03 0.50 -0.32 0.00 -0.57 0.00 0.00 179.45 179.09 3bj3 h ALA 12 N 1.56 -0.83 -0.82 3.86 0.00 -1.08 -1.51 119.26 120.44 3bj3 h ALA 12 Ca 0.49 -0.17 0.15 0.00 0.00 0.00 0.00 54.91 55.38 3bj3 h ALA 12 Cb 0.63 0.37 -0.10 0.00 0.00 0.00 0.00 17.79 18.70 3bj3 h ALA 12 CO -0.33 -0.97 0.39 1.25 0.00 0.00 0.00 179.25 179.59 3bj3 h LEU 13 N -0.82 0.43 -1.56 0.00 5.85 -1.05 -1.65 115.31 116.50 3bj3 h LEU 13 Ca -0.07 0.10 -0.05 0.00 0.84 0.00 0.00 57.88 58.70 3bj3 h LEU 13 Cb 0.66 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.72 3bj3 h LEU 13 CO 0.09 0.16 -0.23 -0.25 -0.34 0.00 0.00 178.44 177.88 3bj3 h TRP 14 N 0.55 0.00 -0.20 1.25 2.91 -0.55 -1.28 115.95 118.62 3bj3 h TRP 14 Ca 0.45 0.00 -0.21 0.00 1.13 0.00 0.00 58.89 60.26 3bj3 h TRP 14 Cb 0.68 0.00 0.01 0.00 -0.51 0.00 0.00 29.16 29.33 3bj3 h TRP 14 CO -0.12 0.23 -0.69 0.78 -1.03 0.00 0.00 178.44 177.60 3bj3 h GLY 15 N 0.75 0.91 1.71 2.65 0.00 -0.41 -3.17 103.07 105.50 3bj3 h GLY 15 Ca -0.00 -1.20 -0.01 0.00 0.00 0.00 0.00 47.33 46.12 3bj3 h GLY 15 CO 0.03 1.07 0.11 0.50 0.00 0.00 0.00 176.54 178.25 3bj3 h LYS 16 N 0.59 0.39 -0.01 4.80 1.57 -0.44 -3.25 116.57 120.21 3bj3 h LYS 16 Ca -0.03 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 3bj3 h LYS 16 Cb 1.32 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.55 3bj3 h LYS 16 CO 0.15 0.32 -0.64 0.44 -0.57 0.00 0.00 179.45 179.15 3bj3 n ILE 17 N -4.43 0.00 -0.40 1.86 -5.35 -0.81 -4.67 119.36 105.57 3bj3 n ILE 17 Ca 0.01 -0.15 -0.04 0.00 -0.27 0.00 0.00 62.75 62.29 3bj3 n ILE 17 Cb 0.13 1.07 -0.01 0.00 -1.74 0.00 0.00 39.64 39.09 3bj3 n ILE 17 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3bj3 h ALA 18 N 3.54 -0.09 -0.89 -1.28 0.00 -1.59 0.22 119.26 119.17 3bj3 h ALA 18 Ca 0.00 0.22 0.19 0.00 0.00 0.00 0.00 54.91 55.33 3bj3 h ALA 18 Cb 0.64 1.14 -0.07 0.00 0.00 0.00 0.00 17.79 19.51 3bj3 h ALA 18 CO 0.00 -0.74 0.59 -0.44 0.00 0.00 0.00 179.25 178.65 3bj3 h ASP 19 N -0.00 0.43 -0.02 0.00 3.45 -1.87 -1.95 116.42 116.45 3bj3 h ASP 19 Ca 0.28 0.04 0.00 0.00 0.43 0.00 0.00 57.03 57.78 3bj3 h ASP 19 Cb 0.53 -0.04 0.00 0.00 -0.56 0.00 0.00 39.33 39.27 3bj3 h ASP 19 CO -0.97 0.18 -0.26 0.29 -1.57 0.00 0.00 179.24 176.91 3bj3 n LYS 20 N -4.52 1.59 -0.22 3.56 5.02 0.31 -4.71 118.16 119.20 3bj3 n LYS 20 Ca 0.19 -1.20 -0.00 0.00 -2.02 0.00 0.00 58.31 55.28 3bj3 n LYS 20 Cb 0.67 -1.38 0.11 0.00 -0.02 0.00 0.00 35.03 34.41 3bj3 n LYS 20 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3bj3 h ALA 21 N 3.58 0.85 -0.47 7.82 0.00 0.12 0.68 119.26 131.84 3bj3 h ALA 21 Ca 0.00 0.06 0.04 0.00 0.00 0.00 0.00 54.91 55.02 3bj3 h ALA 21 Cb 0.72 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.46 3bj3 h ALA 21 CO 0.00 -0.11 0.22 1.49 0.00 0.00 0.00 179.25 180.84 3bj3 h GLU 22 N 0.50 0.42 -0.11 0.00 4.81 -1.84 -1.88 114.58 116.48 3bj3 h GLU 22 Ca 0.31 -0.03 -0.17 0.00 -0.13 0.00 0.00 59.36 59.35 3bj3 h GLU 22 Cb 0.34 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.62 3bj3 h GLU 22 CO -0.27 0.28 -0.65 1.49 -0.73 0.00 0.00 179.01 179.13 3bj3 h GLU 23 N 0.43 0.42 -0.32 1.92 4.57 -1.05 -2.48 114.58 118.07 3bj3 h GLU 23 Ca 0.21 -0.30 0.01 0.00 -1.18 0.00 0.00 59.36 58.09 3bj3 h GLU 23 Cb 0.14 0.05 -0.02 0.00 -0.16 0.00 0.00 28.75 28.76 3bj3 h GLU 23 CO -0.16 0.93 0.20 0.82 -1.18 0.00 0.00 179.01 179.61 3bj3 h ILE 24 N 0.30 1.06 -0.40 2.32 2.04 0.44 -2.04 117.51 121.23 3bj3 h ILE 24 Ca -0.01 -0.14 -0.03 0.00 1.00 0.00 0.00 64.86 65.67 3bj3 h ILE 24 Cb 1.20 0.61 -0.02 0.00 -0.74 0.00 0.00 36.82 37.87 3bj3 h ILE 24 CO 0.11 0.08 0.13 1.23 0.00 0.00 0.00 178.15 179.70 3bj3 h GLY 25 N 0.41 0.67 0.74 5.37 0.00 -1.29 -0.82 103.07 108.16 3bj3 h GLY 25 Ca 0.12 -0.39 0.04 0.00 0.00 0.00 0.00 47.33 47.10 3bj3 h GLY 25 CO -0.04 0.37 0.18 0.00 0.00 0.00 0.00 176.54 177.05 3bj3 h ALA 26 N 0.98 0.49 -0.13 3.60 0.00 -1.33 -1.98 119.26 120.88 3bj3 h ALA 26 Ca 0.13 0.03 -0.18 0.00 0.00 0.00 0.00 54.91 54.89 3bj3 h ALA 26 Cb 0.25 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 18.02 3bj3 h ALA 26 CO -0.01 -0.20 -0.60 -0.44 0.00 0.00 0.00 179.25 178.01 3bj3 h ASP 27 N 0.36 0.76 -0.91 0.00 3.45 -1.23 -2.31 116.42 116.55 3bj3 h ASP 27 Ca 0.18 -0.63 0.14 0.00 0.43 0.00 0.00 57.03 57.15 3bj3 h ASP 27 Cb 0.12 -0.22 -0.09 0.00 -0.56 0.00 0.00 39.33 38.57 3bj3 h ASP 27 CO -0.15 1.26 0.51 0.00 -1.57 0.00 0.00 179.24 179.30 3bj3 h ALA 28 N 0.52 1.39 -0.31 3.45 0.00 -1.10 0.16 119.26 123.37 3bj3 h ALA 28 Ca -0.04 0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 3bj3 h ALA 28 Cb 1.24 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.93 3bj3 h ALA 28 CO 0.13 0.00 0.10 1.25 0.00 0.00 0.00 179.25 180.73 3bj3 h LEU 29 N 0.74 0.45 -1.51 0.00 5.85 -1.29 -0.90 115.31 118.66 3bj3 h LEU 29 Ca 0.48 -0.20 0.06 0.00 0.84 0.00 0.00 57.88 59.06 3bj3 h LEU 29 Cb 0.63 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.51 3bj3 h LEU 29 CO -0.33 0.53 0.40 1.23 -0.34 0.00 0.00 178.44 179.93 3bj3 h GLY 30 N 0.35 0.75 0.89 3.75 0.00 -0.70 -0.83 103.07 107.28 3bj3 h GLY 30 Ca 0.10 -0.24 -0.07 0.00 0.00 0.00 0.00 47.33 47.12 3bj3 h GLY 30 CO -0.00 0.19 -0.08 3.21 0.00 0.00 0.00 176.54 179.86 3bj3 h ARG 31 N 0.61 0.57 -0.42 4.80 3.08 -0.30 -2.36 114.38 120.35 3bj3 h ARG 31 Ca 0.26 -0.22 -0.02 0.00 0.07 0.00 0.00 59.98 60.07 3bj3 h ARG 31 Cb 0.24 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 30.24 3bj3 h ARG 31 CO -0.08 0.77 0.19 1.98 -1.07 0.00 0.00 179.97 181.76 3bj3 h MET 32 N 0.33 0.61 -0.48 0.04 4.05 -0.42 0.48 114.93 119.54 3bj3 h MET 32 Ca 0.07 -0.10 -0.05 0.00 -0.28 0.00 0.00 59.70 59.35 3bj3 h MET 32 Cb 0.56 -0.11 -0.02 0.00 -0.80 0.00 0.00 31.60 31.24 3bj3 h MET 32 CO 0.03 0.55 0.12 -0.07 0.23 0.00 0.00 176.91 177.77 3bj3 h LEU 33 N 0.53 0.73 -0.12 3.39 3.38 -1.20 -1.15 115.31 120.87 3bj3 h LEU 33 Ca 0.14 -0.23 -0.09 0.00 0.09 0.00 0.00 57.88 57.79 3bj3 h LEU 33 Cb 0.15 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.71 3bj3 h LEU 33 CO -0.02 0.77 -0.29 0.00 0.09 0.00 0.00 178.44 179.00 3bj3 h ALA 34 N 0.99 0.20 0.00 1.53 0.00 -1.28 -3.32 119.26 117.38 3bj3 h ALA 34 Ca 0.15 -0.41 -0.19 0.00 0.00 0.00 0.00 54.91 54.46 3bj3 h ALA 34 Cb 0.33 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.06 3bj3 h ALA 34 CO 0.00 0.22 -1.24 0.28 0.00 0.00 0.00 179.25 178.51 3bj3 h VAL 35 N -0.01 0.86 -2.39 0.00 2.07 -0.93 -3.38 116.25 112.47 3bj3 h VAL 35 Ca -0.00 -2.45 -0.59 0.00 0.82 0.00 0.00 66.70 64.48 3bj3 h VAL 35 Cb 0.90 2.34 -0.40 0.00 -1.52 0.00 0.00 31.29 32.60 3bj3 h VAL 35 CO 0.06 0.49 -0.85 -1.22 0.02 0.00 0.00 177.57 176.07 3bj3 n TYR 36 N -3.07 1.02 1.36 1.57 4.01 -0.44 -4.97 117.16 116.65 3bj3 n TYR 36 Ca -0.07 -3.76 0.10 0.00 -0.16 0.00 0.00 57.90 54.00 3bj3 n TYR 36 Cb 0.89 -0.26 0.57 0.00 -0.31 0.00 0.00 39.34 40.23 3bj3 n TYR 36 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 3bj3 n PRO 37 N 1.87 0.68 0.29 -0.72 -0.04 -1.25 -1.63 135.00 134.20 3bj3 n PRO 37 Ca 0.25 0.00 0.19 0.00 -0.04 0.00 0.00 63.50 63.90 3bj3 n PRO 37 Cb 0.45 -1.44 0.84 0.00 -0.04 0.00 0.00 33.50 33.31 3bj3 n PRO 37 CO 0.00 0.00 0.00 -0.56 -0.04 0.00 0.00 175.50 174.90 3bj3 h GLN 38 N 0.00 0.00 0.00 0.54 -0.00 -1.90 -3.08 115.11 110.67 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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.48 3bj3 h GLN 38 CO 0.00 0.00 -0.44 1.79 -0.00 0.00 0.00 178.83 180.18 3bj3 h THR 39 N 0.00 0.00 -0.82 1.86 1.35 -1.62 -3.37 112.91 110.32 3bj3 h THR 39 Ca 0.00 -0.76 0.17 0.00 -0.55 0.00 0.00 66.41 65.27 3bj3 h THR 39 Cb 0.33 1.51 -0.06 0.00 -1.73 0.00 0.00 68.15 68.20 3bj3 h THR 39 CO 0.00 0.00 0.54 0.11 -0.25 0.00 0.00 175.52 175.92 3bj3 h LYS 40 N 0.00 0.42 -0.60 4.72 1.57 -1.73 -2.01 116.57 118.94 3bj3 h LYS 40 Ca 0.00 -0.03 0.09 0.00 -1.87 0.00 0.00 60.65 58.84 3bj3 h LYS 40 Cb 0.88 -0.10 -0.04 0.00 0.08 0.00 0.00 32.23 33.06 3bj3 h LYS 40 CO 0.00 0.28 0.40 0.00 -0.57 0.00 0.00 179.45 179.56 3bj3 h THR 41 N 0.43 0.93 0.00 -0.16 1.03 -1.80 -1.11 112.91 112.23 3bj3 h THR 41 Ca 0.41 -0.16 0.00 0.00 -0.01 0.00 0.00 66.41 66.65 3bj3 h THR 41 Cb 0.95 0.42 0.00 0.00 -1.07 0.00 0.00 68.15 68.45 3bj3 h THR 41 CO -0.14 0.09 0.00 1.88 -0.01 0.00 0.00 175.52 177.33 3bj3 h TYR 42 N 0.47 0.00 0.00 0.00 0.05 -1.66 -3.28 116.97 112.55 3bj3 h TYR 42 Ca 0.27 0.00 0.00 0.00 0.05 0.00 0.00 58.73 59.05 3bj3 h TYR 42 Cb 0.45 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.19 3bj3 h TYR 42 CO -0.00 0.00 -0.05 1.19 -1.05 0.00 0.00 178.16 178.25 3bj3 n PHE 43 N -2.89 0.00 0.41 4.88 3.72 -0.49 -4.78 117.46 118.30 3bj3 n PHE 43 Ca 0.01 -0.35 0.10 0.00 -0.05 0.00 0.00 57.45 57.15 3bj3 n PHE 43 Cb 0.26 -0.05 0.43 0.00 -0.94 0.00 0.00 39.48 39.19 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 -0.41 0.46 0.23 4.37 3.41 -0.81 -2.25 113.62 118.62 3bj3 n SER 44 Ca 0.02 0.62 0.14 0.00 -0.26 0.00 0.00 58.87 59.39 3bj3 n SER 44 Cb 0.43 -0.71 0.33 0.00 -0.26 0.00 0.00 64.21 63.99 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 -3.04 7.33 2.07 -1.86 -3.44 115.15 116.22 3bj3 h HIS 45 Ca 0.00 0.00 -0.40 0.00 -2.85 0.00 0.00 60.37 57.12 3bj3 h HIS 45 Cb 0.31 0.00 0.22 0.00 2.57 0.00 0.00 27.41 30.51 3bj3 h HIS 45 CO 0.00 0.00 -0.11 -1.58 -3.07 0.00 0.00 177.93 173.17 3bj3 s TRP 46 N -3.34 -0.06 -0.14 6.12 0.51 -0.95 -4.97 118.94 116.10 3bj3 s TRP 46 Ca 0.05 0.80 0.18 0.00 -2.12 0.00 0.00 56.10 55.01 3bj3 s TRP 46 Cb 0.06 -2.91 -0.15 0.00 -0.81 0.00 0.00 33.47 29.67 3bj3 s TRP 46 CO 0.63 -4.77 0.75 1.63 -0.51 0.00 0.00 176.95 174.68 3bj3 n LYS 47 N -5.52 0.63 -3.64 4.98 4.01 -1.26 -4.93 118.16 112.43 3bj3 n LYS 47 Ca 0.09 0.13 -0.09 0.00 -0.51 0.00 0.00 58.31 57.93 3bj3 n LYS 47 Cb 0.58 -1.75 -0.07 0.00 -0.51 0.00 0.00 35.03 33.28 3bj3 n LYS 47 CO 0.00 0.00 0.00 0.34 -1.11 0.00 0.00 177.40 176.63 3bj3 s ASP 48 N -5.53 -0.85 0.00 4.39 -1.08 -1.26 -5.06 116.67 107.29 3bj3 s ASP 48 Ca -0.04 1.45 0.17 0.00 -0.52 0.00 0.00 52.55 53.60 3bj3 s ASP 48 Cb 0.09 1.39 0.20 0.00 -1.46 0.00 0.00 42.92 43.15 3bj3 s ASP 48 CO 0.82 -0.24 1.10 0.18 0.52 0.00 0.00 175.17 177.56 3bj3 n LEU 49 N 3.70 2.61 -4.76 -1.34 4.77 -1.26 -4.38 117.00 116.33 3bj3 n LEU 49 Ca -0.18 -1.21 -0.41 0.00 -0.03 0.00 0.00 56.01 54.18 3bj3 n LEU 49 Cb 0.58 -0.07 -0.01 0.00 -2.33 0.00 0.00 43.42 41.58 3bj3 n LEU 49 CO -0.00 0.51 1.18 -0.94 -1.33 0.00 0.00 177.39 176.81 3bj3 s SER 50 N -1.31 6.43 0.35 -1.43 1.04 -1.26 -4.86 113.70 112.66 3bj3 s SER 50 Ca 0.23 2.92 0.17 0.00 0.48 0.00 0.00 55.95 59.74 3bj3 s SER 50 Cb 0.15 -2.64 0.58 0.00 0.10 0.00 0.00 66.02 64.20 3bj3 s SER 50 CO 0.22 -0.84 0.77 -2.65 0.98 0.00 0.00 173.24 171.71 3bj3 n PRO 51 N 1.63 0.01 -0.03 4.02 -0.02 -1.26 -1.26 135.00 138.08 3bj3 n PRO 51 Ca 0.05 0.59 0.01 0.00 -2.02 0.00 0.00 63.50 62.14 3bj3 n PRO 51 Cb 0.39 -1.47 0.01 0.00 -0.02 0.00 0.00 33.50 32.41 3bj3 n PRO 51 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3bj3 n GLY 52 N -1.34 0.96 3.79 -1.23 0.00 -1.26 -4.65 105.19 101.45 3bj3 n GLY 52 Ca 0.15 -0.08 -0.31 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.79 4.79 0.13 1.61 1.04 -0.39 -4.78 113.70 115.31 3bj3 s SER 53 Ca 0.02 1.74 -0.22 0.00 0.48 0.00 0.00 55.95 57.97 3bj3 s SER 53 Cb 0.02 -2.50 -0.02 0.00 0.10 0.00 0.00 66.02 63.63 3bj3 s SER 53 CO 0.00 -1.84 1.67 0.00 0.98 0.00 0.00 173.24 174.05 3bj3 h ALA 54 N -1.00 -0.05 -0.66 5.32 0.00 -1.90 -0.39 119.26 120.59 3bj3 h ALA 54 Ca -0.44 0.06 0.02 0.00 0.00 0.00 0.00 54.91 54.55 3bj3 h ALA 54 Cb 1.23 0.30 -0.03 0.00 0.00 0.00 0.00 17.79 19.28 3bj3 h ALA 54 CO 0.53 -0.59 0.44 -1.35 0.00 0.00 0.00 179.25 178.28 3bj3 h PRO 55 N -0.17 0.82 -0.16 0.00 0.11 -1.93 -0.58 132.00 130.09 3bj3 h PRO 55 Ca 0.10 -0.05 -0.09 0.00 0.11 0.00 0.00 66.00 66.06 3bj3 h PRO 55 Cb 0.31 -0.18 -0.00 0.00 0.11 0.00 0.00 31.00 31.24 3bj3 h PRO 55 CO -0.25 0.54 -0.27 0.28 -0.21 0.00 0.00 178.00 178.10 3bj3 h VAL 56 N 0.84 1.36 -0.28 3.15 2.07 -1.64 -1.23 116.25 120.51 3bj3 h VAL 56 Ca 0.25 -1.51 0.07 0.00 0.82 0.00 0.00 66.70 66.33 3bj3 h VAL 56 Cb -0.01 1.95 -0.07 0.00 -1.52 0.00 0.00 31.29 31.64 3bj3 h VAL 56 CO -0.06 0.45 -0.19 0.78 0.02 0.00 0.00 177.57 178.57 3bj3 h ASN 57 N 0.08 -0.61 -0.46 0.57 2.35 -0.90 -0.07 115.58 116.53 3bj3 h ASN 57 Ca 0.01 0.13 -0.02 0.00 -0.55 0.00 0.00 56.30 55.87 3bj3 h ASN 57 Cb 0.85 0.31 -0.02 0.00 0.05 0.00 0.00 38.32 39.51 3bj3 h ASN 57 CO 0.06 -0.22 0.22 0.11 -1.65 0.00 0.00 177.43 175.95 3bj3 h LYS 58 N -0.16 0.66 -0.05 0.81 1.57 -1.02 -2.78 116.57 115.59 3bj3 h LYS 58 Ca 0.15 -0.10 -0.12 0.00 -1.87 0.00 0.00 60.65 58.72 3bj3 h LYS 58 Cb 0.39 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.57 3bj3 h LYS 58 CO -0.38 0.56 -0.51 1.25 -0.57 0.00 0.00 179.45 179.80 3bj3 h HIS 59 N 0.60 0.17 -0.60 -1.35 2.76 -1.03 -2.77 115.15 112.93 3bj3 h HIS 59 Ca 0.16 -0.06 -0.04 0.00 -2.20 0.00 0.00 60.37 58.23 3bj3 h HIS 59 Cb 0.12 -0.04 -0.03 0.00 1.55 0.00 0.00 27.41 29.02 3bj3 h HIS 59 CO -0.01 0.63 0.22 0.78 -1.30 0.00 0.00 177.93 178.25 3bj3 h GLY 60 N 1.44 0.94 0.99 5.26 0.00 -0.75 0.16 103.07 111.11 3bj3 h GLY 60 Ca 0.00 -0.50 -0.00 0.00 0.00 0.00 0.00 47.33 46.84 3bj3 h GLY 60 CO 0.07 0.47 -0.01 0.50 0.00 0.00 0.00 176.54 177.58 3bj3 h LYS 61 N 0.86 -0.02 -0.66 4.80 1.57 -1.35 -2.70 116.57 119.07 3bj3 h LYS 61 Ca 0.20 0.00 0.05 0.00 -1.87 0.00 0.00 60.65 59.03 3bj3 h LYS 61 Cb 0.20 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.46 3bj3 h LYS 61 CO -0.02 0.00 0.38 1.15 -0.57 0.00 0.00 179.45 180.40 3bj3 h THR 62 N -0.03 0.99 -1.00 -0.16 2.02 -1.09 0.17 112.91 113.81 3bj3 h THR 62 Ca -0.00 -0.24 0.01 0.00 0.77 0.00 0.00 66.41 66.95 3bj3 h THR 62 Cb 0.03 0.23 -0.05 0.00 -1.74 0.00 0.00 68.15 66.61 3bj3 h THR 62 CO 0.00 0.13 0.67 0.40 0.37 0.00 0.00 175.52 177.09 3bj3 h ILE 63 N 0.71 1.26 0.00 3.11 5.03 -0.95 -1.81 117.51 124.86 3bj3 h ILE 63 Ca 0.29 -0.47 -0.15 0.00 -0.12 0.00 0.00 64.86 64.41 3bj3 h ILE 63 Cb 0.15 -0.22 -0.02 0.00 -3.03 0.00 0.00 36.82 33.69 3bj3 h ILE 63 CO -0.16 0.25 -0.73 0.24 -0.68 0.00 0.00 178.15 177.07 3bj3 h MET 64 N 1.36 0.00 -0.37 2.37 2.86 -1.01 -1.94 114.93 118.20 3bj3 h MET 64 Ca 0.37 0.00 0.02 0.00 -2.06 0.00 0.00 59.70 58.02 3bj3 h MET 64 Cb -0.16 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.48 3bj3 h MET 64 CO -0.08 0.73 0.22 0.78 1.06 0.00 0.00 176.91 179.62 3bj3 h GLY 65 N 2.25 0.52 1.62 8.32 0.00 -0.25 -0.55 103.07 114.97 3bj3 h GLY 65 Ca -0.01 -0.17 -0.07 0.00 0.00 0.00 0.00 47.33 47.09 3bj3 h GLY 65 CO 0.09 0.15 -0.12 -1.33 0.00 0.00 0.00 176.54 175.33 3bj3 h GLY 66 N 0.45 0.49 2.00 4.60 0.00 -1.04 -1.59 103.07 107.99 3bj3 h GLY 66 Ca 0.15 -0.34 -0.14 0.00 0.00 0.00 0.00 47.33 47.01 3bj3 h GLY 66 CO -0.07 0.31 -0.65 1.41 0.00 0.00 0.00 176.54 177.54 3bj3 h LEU 67 N 0.43 0.00 -0.55 3.11 3.38 -1.15 -1.86 115.31 118.67 3bj3 h LEU 67 Ca 0.08 0.00 -0.13 0.00 0.09 0.00 0.00 57.88 57.93 3bj3 h LEU 67 Cb 0.47 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.21 3bj3 h LEU 67 CO 0.03 0.65 -0.19 0.58 0.09 0.00 0.00 178.44 179.60 3bj3 h VAL 68 N 0.00 1.27 -0.77 1.22 2.07 -0.66 -0.93 116.25 118.45 3bj3 h VAL 68 Ca -0.01 -1.35 -0.05 0.00 0.82 0.00 0.00 66.70 66.12 3bj3 h VAL 68 Cb 1.29 1.09 -0.03 0.00 -1.52 0.00 0.00 31.29 32.12 3bj3 h VAL 68 CO 0.08 0.47 0.29 -0.78 0.02 0.00 0.00 177.57 177.65 3bj3 h ASP 69 N 0.84 1.07 0.11 0.57 3.58 -1.16 -0.77 116.42 120.65 3bj3 h ASP 69 Ca 0.12 -0.17 0.00 0.00 0.42 0.00 0.00 57.03 57.39 3bj3 h ASP 69 Cb 0.76 -0.28 -0.01 0.00 1.72 0.00 0.00 39.33 41.52 3bj3 h ASP 69 CO 0.06 0.96 -0.09 0.00 -2.88 0.00 0.00 179.24 177.29 3bj3 h ALA 70 N 1.19 -0.18 -0.41 -0.78 0.00 -0.88 0.16 119.26 118.36 3bj3 h ALA 70 Ca 0.25 -0.03 0.07 0.00 0.00 0.00 0.00 54.91 55.21 3bj3 h ALA 70 Cb 0.23 0.12 -0.06 0.00 0.00 0.00 0.00 17.79 18.08 3bj3 h ALA 70 CO -0.02 -0.61 0.04 0.28 0.00 0.00 0.00 179.25 178.94 3bj3 h VAL 71 N -0.20 0.73 -0.83 0.00 2.07 -1.02 0.47 116.25 117.47 3bj3 h VAL 71 Ca -0.00 -0.05 0.13 0.00 0.82 0.00 0.00 66.70 67.60 3bj3 h VAL 71 Cb 0.19 0.57 -0.09 0.00 -1.52 0.00 0.00 31.29 30.44 3bj3 h VAL 71 CO -0.01 0.03 0.44 0.00 0.02 0.00 0.00 177.57 178.04 3bj3 h ALA 72 N 1.34 1.23 -0.58 1.67 0.00 -0.81 -2.93 119.26 119.17 3bj3 h ALA 72 Ca 0.20 0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.18 3bj3 h ALA 72 Cb 0.27 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.02 3bj3 h ALA 72 CO -0.30 -0.04 0.00 0.43 0.00 0.00 0.00 179.25 179.33 3bj3 n SER 73 N -4.84 5.42 -0.14 0.00 7.64 0.54 -4.69 113.62 117.55 3bj3 n SER 73 Ca 0.16 -2.81 0.27 0.00 1.01 0.00 0.00 58.87 57.50 3bj3 n SER 73 Cb 0.39 -0.65 0.72 0.00 -1.01 0.00 0.00 64.21 63.65 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 3.94 0.53 0.00 0.44 2.10 0.09 -0.08 117.51 124.53 3bj3 h ILE 74 Ca 0.00 0.00 -0.09 0.00 1.08 0.00 0.00 64.86 65.85 3bj3 h ILE 74 Cb 1.83 0.56 -0.01 0.00 -1.09 0.00 0.00 36.82 38.11 3bj3 h ILE 74 CO 0.41 0.00 -0.43 0.44 -1.08 0.00 0.00 178.15 177.50 3bj3 h ASP 75 N 0.00 0.00 -1.95 2.19 3.45 -1.86 -3.38 116.42 114.87 3bj3 h ASP 75 Ca 0.39 0.00 -0.40 0.00 0.43 0.00 0.00 57.03 57.45 3bj3 h ASP 75 Cb 1.62 0.00 -0.31 0.00 -0.56 0.00 0.00 39.33 40.08 3bj3 h ASP 75 CO -0.00 0.43 -0.74 -0.62 -1.57 0.00 0.00 179.24 176.74 3bj3 s ASP 76 N -6.56 0.99 0.16 6.45 3.68 -0.07 -5.03 116.67 116.29 3bj3 s ASP 76 Ca -0.00 -1.97 -0.10 0.00 2.13 0.00 0.00 52.55 52.61 3bj3 s ASP 76 Cb 0.12 0.46 -0.00 0.00 -1.45 0.00 0.00 42.92 42.04 3bj3 s ASP 76 CO 0.70 -0.21 1.50 -0.07 0.13 0.00 0.00 175.17 177.22 3bj3 h LEU 77 N 6.48 0.96 0.14 -1.34 3.38 -1.68 -1.80 115.31 121.44 3bj3 h LEU 77 Ca 0.10 -0.43 0.01 0.00 0.09 0.00 0.00 57.88 57.65 3bj3 h LEU 77 Cb 1.03 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.48 3bj3 h LEU 77 CO 0.21 1.22 -0.20 0.78 0.09 0.00 0.00 178.44 180.54 3bj3 h ASN 78 N 0.75 -0.54 -0.63 -0.43 4.21 -1.89 -0.67 115.58 116.38 3bj3 h ASN 78 Ca 0.07 0.06 -0.07 0.00 1.21 0.00 0.00 56.30 57.56 3bj3 h ASN 78 Cb 0.95 0.20 -0.02 0.00 -1.12 0.00 0.00 38.32 38.32 3bj3 h ASN 78 CO 0.09 -0.28 0.11 0.00 -1.29 0.00 0.00 177.43 176.05 3bj3 h ALA 79 N 0.39 0.84 -0.02 -0.83 0.00 -1.95 -3.26 119.26 114.43 3bj3 h ALA 79 Ca 0.02 -0.26 -0.14 0.00 0.00 0.00 0.00 54.91 54.53 3bj3 h ALA 79 Cb 0.40 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 3bj3 h ALA 79 CO -0.09 0.59 -0.64 0.78 0.00 0.00 0.00 179.25 179.89 3bj3 h GLY 80 N 0.95 0.07 -2.74 0.00 0.00 -1.07 -3.25 103.07 97.04 3bj3 h GLY 80 Ca 0.19 -0.10 0.00 0.00 0.00 0.00 0.00 47.33 47.43 3bj3 h GLY 80 CO 0.01 0.09 0.00 1.04 0.00 0.00 0.00 176.54 177.68 3bj3 n LEU 81 N -3.80 4.74 -0.06 3.11 4.77 -0.28 -4.73 117.00 120.75 3bj3 n LEU 81 Ca -0.02 -2.71 0.01 0.00 -0.03 0.00 0.00 56.01 53.27 3bj3 n LEU 81 Cb 0.64 -0.58 0.32 0.00 -2.33 0.00 0.00 43.42 41.47 3bj3 n LEU 81 CO 0.43 0.72 1.10 0.25 -1.33 0.00 0.00 177.39 178.55 3bj3 h LEU 82 N 3.36 0.60 -0.24 2.23 5.85 -1.60 0.15 115.31 125.65 3bj3 h LEU 82 Ca 0.00 -0.05 -0.17 0.00 0.84 0.00 0.00 57.88 58.50 3bj3 h LEU 82 Cb 1.57 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 42.45 3bj3 h LEU 82 CO 0.30 0.51 -0.50 0.00 -0.34 0.00 0.00 178.44 178.41 3bj3 h ALA 83 N 1.58 0.38 -0.70 1.25 0.00 -1.88 0.75 119.26 120.65 3bj3 h ALA 83 Ca 0.17 -0.50 -0.02 0.00 0.00 0.00 0.00 54.91 54.56 3bj3 h ALA 83 Cb 0.07 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 3bj3 h ALA 83 CO -0.02 0.56 0.34 -0.07 0.00 0.00 0.00 179.25 180.06 3bj3 h LEU 84 N 0.50 0.90 0.26 0.00 3.38 -1.74 -1.07 115.31 117.53 3bj3 h LEU 84 Ca 0.00 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 57.87 3bj3 h LEU 84 Cb 1.11 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 41.64 3bj3 h LEU 84 CO 0.11 0.75 -0.13 -1.28 0.09 0.00 0.00 178.44 177.99 3bj3 h SER 85 N 0.99 -0.30 -0.67 -0.43 0.87 -0.34 0.18 113.55 113.85 3bj3 h SER 85 Ca 0.24 -0.04 0.14 0.00 -1.23 0.00 0.00 61.79 60.91 3bj3 h SER 85 Cb 0.09 0.08 -0.11 0.00 -0.44 0.00 0.00 62.40 62.02 3bj3 h SER 85 CO -0.03 -0.16 0.09 -0.08 -0.53 0.00 0.00 176.83 176.11 3bj3 h GLU 86 N -0.41 0.19 0.42 2.24 4.57 -0.78 0.32 114.58 121.13 3bj3 h GLU 86 Ca -0.04 -0.01 -0.02 0.00 -1.18 0.00 0.00 59.36 58.12 3bj3 h GLU 86 Cb 0.31 -0.04 -0.00 0.00 -0.16 0.00 0.00 28.75 28.86 3bj3 h GLU 86 CO 0.06 0.12 -0.25 1.25 -1.18 0.00 0.00 179.01 179.01 3bj3 h LEU 87 N 0.19 -0.63 0.12 1.64 5.85 -0.98 -1.47 115.31 120.03 3bj3 h LEU 87 Ca 0.37 0.04 -0.20 0.00 0.84 0.00 0.00 57.88 58.92 3bj3 h LEU 87 Cb 0.61 0.18 0.02 0.00 0.37 0.00 0.00 40.66 41.84 3bj3 h LEU 87 CO -0.52 -0.40 -0.85 0.45 -0.34 0.00 0.00 178.44 176.78 3bj3 h HIS 88 N -0.64 0.64 0.07 1.25 3.86 -0.16 -0.01 115.15 120.15 3bj3 h HIS 88 Ca -0.05 -0.43 -0.29 0.00 -1.16 0.00 0.00 60.37 58.45 3bj3 h HIS 88 Cb 0.52 -0.04 -0.02 0.00 1.06 0.00 0.00 27.41 28.93 3bj3 h HIS 88 CO -0.09 1.31 -1.48 0.00 0.86 0.00 0.00 177.93 178.53 3bj3 h ALA 89 N 0.16 0.39 0.00 2.45 0.00 -0.53 -0.38 119.26 121.36 3bj3 h ALA 89 Ca -0.14 -1.15 -0.18 0.00 0.00 0.00 0.00 54.91 53.44 3bj3 h ALA 89 Cb 1.63 0.25 -0.03 0.00 0.00 0.00 0.00 17.79 19.65 3bj3 h ALA 89 CO 0.16 1.26 -1.48 0.34 0.00 0.00 0.00 179.25 179.53 3bj3 n PHE 90 N -3.35 0.21 0.01 0.00 7.35 -1.01 -4.17 117.46 116.50 3bj3 n PHE 90 Ca -0.14 0.09 -0.12 0.00 -0.76 0.00 0.00 57.45 56.52 3bj3 n PHE 90 Cb 1.03 -0.76 -0.09 0.00 0.35 0.00 0.00 39.48 40.01 3bj3 n PHE 90 CO 0.00 0.00 0.00 1.15 -0.76 0.00 0.00 176.76 177.15 3bj3 h THR 91 N -1.00 1.20 0.00 -2.13 2.02 -1.09 -3.30 112.91 108.61 3bj3 h THR 91 Ca -0.27 -1.28 0.00 0.00 0.77 0.00 0.00 66.41 65.63 3bj3 h THR 91 Cb 1.17 1.99 0.00 0.00 -1.74 0.00 0.00 68.15 69.57 3bj3 h THR 91 CO -0.16 0.30 -0.74 0.18 0.37 0.00 0.00 175.52 175.46 3bj3 n LEU 92 N -4.86 0.66 -3.83 2.58 4.77 -0.03 -4.98 117.00 111.30 3bj3 n LEU 92 Ca -0.08 0.14 -0.24 0.00 -0.03 0.00 0.00 56.01 55.79 3bj3 n LEU 92 Cb 0.29 -0.16 0.01 0.00 -2.33 0.00 0.00 43.42 41.23 3bj3 n LEU 92 CO 0.30 -0.01 -0.12 0.54 -1.33 0.00 0.00 177.39 176.76 3bj3 n ARG 93 N -2.02 -4.23 -2.20 3.23 5.12 -0.83 -4.89 116.66 110.83 3bj3 n ARG 93 Ca 0.03 0.52 -0.42 0.00 -1.93 0.00 0.00 57.85 56.05 3bj3 n ARG 93 Cb 0.43 -4.93 -0.03 0.00 -1.16 0.00 0.00 32.46 26.78 3bj3 n ARG 93 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 3bj3 s VAL 94 N -3.76 3.46 0.07 1.55 1.01 -0.21 -4.94 120.40 117.57 3bj3 s VAL 94 Ca 0.06 1.01 -0.31 0.00 0.00 0.00 0.00 61.98 62.75 3bj3 s VAL 94 Cb -0.03 -3.65 -0.08 0.00 0.00 0.00 0.00 36.38 32.62 3bj3 s VAL 94 CO 0.85 0.06 1.56 -0.62 0.00 0.00 0.00 175.10 176.95 3bj3 s ASP 95 N 1.27 6.68 0.64 3.32 -1.08 -1.26 -4.83 116.67 121.41 3bj3 s ASP 95 Ca 0.64 2.39 0.34 0.00 -0.52 0.00 0.00 52.55 55.40 3bj3 s ASP 95 Cb -0.35 -2.57 1.89 0.00 -1.46 0.00 0.00 42.92 40.43 3bj3 s ASP 95 CO 0.29 -0.82 2.13 1.55 0.52 0.00 0.00 175.17 178.85 3bj3 h PRO 96 N 7.90 0.00 0.00 4.34 0.13 -1.99 0.37 132.00 142.75 3bj3 h PRO 96 Ca -0.41 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.70 3bj3 h PRO 96 Cb 1.20 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.32 3bj3 h PRO 96 CO 0.92 0.00 -0.07 0.00 -0.23 0.00 0.00 178.00 178.61 3bj3 h ALA 97 N 1.71 1.71 -0.00 -0.56 0.00 -2.02 -2.62 119.26 117.48 3bj3 h ALA 97 Ca 0.04 -0.07 -0.12 0.00 0.00 0.00 0.00 54.91 54.76 3bj3 h ALA 97 Cb 0.39 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 3bj3 h ALA 97 CO -0.00 0.09 -0.55 -0.91 0.00 0.00 0.00 179.25 177.88 3bj3 h ASN 98 N 0.00 0.01 -0.50 0.00 2.35 -0.62 -3.05 115.58 113.76 3bj3 h ASN 98 Ca -0.00 -0.00 -0.04 0.00 -0.55 0.00 0.00 56.30 55.70 3bj3 h ASN 98 Cb 0.15 -0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.49 3bj3 h ASN 98 CO 0.01 0.55 0.15 -0.26 -1.65 0.00 0.00 177.43 176.23 3bj3 h PHE 99 N 0.00 0.82 0.00 1.19 0.04 -1.59 -1.50 116.94 115.91 3bj3 h PHE 99 Ca -0.01 -0.09 -0.05 0.00 2.80 0.00 0.00 57.97 60.63 3bj3 h PHE 99 Cb 0.97 -0.24 -0.01 0.00 2.20 0.00 0.00 35.95 38.88 3bj3 h PHE 99 CO 0.00 0.72 -0.24 1.57 -0.60 0.00 0.00 178.31 179.76 3bj3 h LYS 100 N 0.69 0.00 0.10 1.51 2.10 -1.64 -1.42 116.57 117.91 3bj3 h LYS 100 Ca 0.16 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 58.81 3bj3 h LYS 100 Cb 0.29 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.62 3bj3 h LYS 100 CO -0.00 0.24 -0.05 0.82 -2.00 0.00 0.00 179.45 178.46 3bj3 h ILE 101 N 0.00 1.07 -0.47 0.07 2.04 -1.27 -1.83 117.51 117.12 3bj3 h ILE 101 Ca -0.00 -0.64 0.00 0.00 1.00 0.00 0.00 64.86 65.22 3bj3 h ILE 101 Cb 0.61 1.47 -0.02 0.00 -0.74 0.00 0.00 36.82 38.14 3bj3 h ILE 101 CO 0.03 0.15 0.29 0.25 0.00 0.00 0.00 178.15 178.88 3bj3 h LEU 102 N -0.43 0.55 -0.33 1.44 5.85 -1.15 -1.71 115.31 119.53 3bj3 h LEU 102 Ca -0.01 -0.04 0.06 0.00 0.84 0.00 0.00 57.88 58.73 3bj3 h LEU 102 Cb 0.36 -0.14 -0.05 0.00 0.37 0.00 0.00 40.66 41.19 3bj3 h LEU 102 CO 0.02 0.42 -0.02 0.28 -0.34 0.00 0.00 178.44 178.81 3bj3 h SER 103 N 0.62 -0.17 -0.49 1.25 0.02 -1.24 -0.48 113.55 113.06 3bj3 h SER 103 Ca 0.17 0.08 0.04 0.00 -0.84 0.00 0.00 61.79 61.24 3bj3 h SER 103 Cb -0.03 0.15 -0.04 0.00 0.14 0.00 0.00 62.40 62.61 3bj3 h SER 103 CO -0.03 -0.05 0.26 -0.74 -1.14 0.00 0.00 176.83 175.13 3bj3 h HIS 104 N 0.07 0.48 -0.51 3.45 -0.00 -1.06 -1.06 115.15 116.52 3bj3 h HIS 104 Ca 0.16 0.02 -0.05 0.00 -0.00 0.00 0.00 60.37 60.50 3bj3 h HIS 104 Cb 0.22 -0.14 -0.02 0.00 -0.00 0.00 0.00 27.41 27.47 3bj3 h HIS 104 CO -0.25 0.24 0.11 0.00 -0.00 0.00 0.00 177.93 178.04 3bj3 h ILE 106 N 0.75 1.13 -0.57 0.00 2.04 -0.73 -0.87 117.51 119.26 3bj3 h ILE 106 Ca 0.17 -0.38 0.01 0.00 1.00 0.00 0.00 64.86 65.66 3bj3 h ILE 106 Cb 0.29 0.96 -0.03 0.00 -0.74 0.00 0.00 36.82 37.30 3bj3 h ILE 106 CO -0.00 0.13 0.37 -0.07 0.00 0.00 0.00 178.15 178.58 3bj3 h LEU 107 N 0.24 0.63 0.20 1.44 3.38 -0.82 0.39 115.31 120.77 3bj3 h LEU 107 Ca 0.08 -0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.05 3bj3 h LEU 107 Cb 0.11 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.68 3bj3 h LEU 107 CO -0.01 0.45 -0.28 0.58 0.09 0.00 0.00 178.44 179.27 3bj3 h VAL 108 N 0.75 0.40 -0.61 1.22 2.07 -0.75 0.18 116.25 119.49 3bj3 h VAL 108 Ca 0.22 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.82 3bj3 h VAL 108 Cb -0.05 0.40 -0.07 0.00 -1.52 0.00 0.00 31.29 30.05 3bj3 h VAL 108 CO -0.06 0.00 0.26 -0.61 0.02 0.00 0.00 177.57 177.17 3bj3 h GLN 109 N -0.54 0.45 -0.25 1.57 5.75 -1.08 -0.84 115.11 120.17 3bj3 h GLN 109 Ca 0.01 -0.03 -0.04 0.00 -0.15 0.00 0.00 58.65 58.44 3bj3 h GLN 109 Cb 0.53 -0.10 -0.01 0.00 1.07 0.00 0.00 27.48 28.97 3bj3 h GLN 109 CO -0.11 0.30 -0.04 -0.07 -2.65 0.00 0.00 178.83 176.26 3bj3 h LEU 110 N 0.46 0.36 -0.23 -2.39 3.38 -0.56 -2.62 115.31 113.71 3bj3 h LEU 110 Ca 0.30 -0.06 -0.21 0.00 0.09 0.00 0.00 57.88 58.00 3bj3 h LEU 110 Cb 0.34 -0.09 0.01 0.00 0.09 0.00 0.00 40.66 41.00 3bj3 h LEU 110 CO -0.28 0.45 -0.76 0.00 0.09 0.00 0.00 178.44 177.95 3bj3 h ALA 111 N 1.60 0.39 0.00 1.53 0.00 0.04 0.43 119.26 123.25 3bj3 h ALA 111 Ca 0.08 -0.60 -0.05 0.00 0.00 0.00 0.00 54.91 54.34 3bj3 h ALA 111 Cb 0.31 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 3bj3 h ALA 111 CO 0.01 0.70 -0.23 -0.39 0.00 0.00 0.00 179.25 179.34 3bj3 h VAL 112 N 0.49 0.97 0.00 0.00 -1.51 -0.90 -2.41 116.25 112.88 3bj3 h VAL 112 Ca -0.04 -0.86 -0.29 0.00 -1.23 0.00 0.00 66.70 64.28 3bj3 h VAL 112 Cb 1.37 1.49 -0.05 0.00 -2.13 0.00 0.00 31.29 31.97 3bj3 h VAL 112 CO 0.15 0.23 -2.21 0.29 -1.23 0.00 0.00 177.57 174.80 3bj3 n LYS 113 N -3.97 0.94 -2.51 5.19 5.02 -1.01 -4.71 118.16 117.11 3bj3 n LYS 113 Ca -0.02 -0.03 -0.22 0.00 -2.02 0.00 0.00 58.31 56.02 3bj3 n LYS 113 Cb 0.31 -1.47 0.01 0.00 -0.02 0.00 0.00 35.03 33.86 3bj3 n LYS 113 CO 0.00 0.00 0.00 1.19 -0.52 0.00 0.00 177.40 178.07 3bj3 n PHE 114 N -2.61 2.76 -0.32 2.13 3.72 0.15 -4.95 117.46 118.35 3bj3 n PHE 114 Ca -0.26 -2.98 0.19 0.00 -0.05 0.00 0.00 57.45 54.35 3bj3 n PHE 114 Cb 1.01 -0.17 0.44 0.00 -0.94 0.00 0.00 39.48 39.83 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 2.67 0.50 0.00 -1.08 0.13 -1.63 0.67 132.00 133.27 3bj3 h PRO 115 Ca 0.19 -0.03 -0.01 0.00 -0.87 0.00 0.00 66.00 65.28 3bj3 h PRO 115 Cb 1.02 -0.11 -0.00 0.00 0.13 0.00 0.00 31.00 32.04 3bj3 h PRO 115 CO 0.74 0.33 -0.05 0.87 -0.23 0.00 0.00 178.00 179.66 3bj3 h LYS 116 N 0.52 0.00 0.00 0.86 1.57 -1.92 -2.69 116.57 114.91 3bj3 h LYS 116 Ca 0.58 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 59.31 3bj3 h LYS 116 Cb 1.25 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.56 3bj3 h LYS 116 CO -0.32 0.05 -0.23 -0.44 -0.57 0.00 0.00 179.45 177.95 3bj3 h ASP 117 N 0.00 0.00 -1.08 0.86 3.45 -1.25 -3.38 116.42 115.02 3bj3 h ASP 117 Ca -0.00 0.00 -0.74 0.00 0.43 0.00 0.00 57.03 56.72 3bj3 h ASP 117 Cb 0.64 0.00 -0.12 0.00 -0.56 0.00 0.00 39.33 39.29 3bj3 h ASP 117 CO 0.01 0.23 2.43 0.49 -1.57 0.00 0.00 179.24 180.82 3bj3 n PHE 118 N -3.29 2.76 -1.71 4.55 3.01 -1.01 -4.67 117.46 117.09 3bj3 n PHE 118 Ca 0.01 -2.84 -0.31 0.00 1.01 0.00 0.00 57.45 55.32 3bj3 n PHE 118 Cb 0.49 -1.97 0.03 0.00 -0.01 0.00 0.00 39.48 38.01 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 -0.02 4.27 0.26 4.37 -4.23 -1.26 -4.86 115.64 114.17 3bj3 s THR 119 Ca 0.49 0.75 -0.02 0.00 -1.18 0.00 0.00 61.69 61.74 3bj3 s THR 119 Cb 0.15 -3.57 0.26 0.00 1.34 0.00 0.00 72.50 70.68 3bj3 s THR 119 CO -0.05 -0.94 1.68 -0.65 -0.54 0.00 0.00 174.62 174.12 3bj3 h PRO 120 N -0.50 0.29 -0.23 3.99 0.10 -1.99 -1.57 132.00 132.09 3bj3 h PRO 120 Ca -0.44 -0.02 -0.07 0.00 0.10 0.00 0.00 66.00 65.58 3bj3 h PRO 120 Cb 1.20 -0.07 -0.01 0.00 0.10 0.00 0.00 31.00 32.23 3bj3 h PRO 120 CO 0.59 0.19 -0.11 1.49 0.10 0.00 0.00 178.00 180.25 3bj3 h GLU 121 N 0.30 0.48 -0.58 1.05 4.81 -1.96 -0.66 114.58 118.01 3bj3 h GLU 121 Ca 0.47 -0.21 0.03 0.00 -0.13 0.00 0.00 59.36 59.52 3bj3 h GLU 121 Cb 0.84 -0.01 -0.04 0.00 0.63 0.00 0.00 28.75 30.17 3bj3 h GLU 121 CO -0.54 0.75 0.34 0.28 -0.73 0.00 0.00 179.01 179.12 3bj3 h VAL 122 N 0.19 1.04 -0.78 0.32 2.07 -1.83 -2.73 116.25 114.54 3bj3 h VAL 122 Ca 0.05 -0.23 -0.02 0.00 0.82 0.00 0.00 66.70 67.32 3bj3 h VAL 122 Cb 0.61 0.31 -0.04 0.00 -1.52 0.00 0.00 31.29 30.65 3bj3 h VAL 122 CO 0.03 0.12 0.39 -0.74 0.02 0.00 0.00 177.57 177.40 3bj3 h HIS 123 N 0.67 1.09 -0.59 1.57 -0.00 -1.03 -1.00 115.15 115.86 3bj3 h HIS 123 Ca 0.24 -0.04 0.00 0.00 -0.00 0.00 0.00 60.37 60.58 3bj3 h HIS 123 Cb 0.06 -0.34 -0.03 0.00 -0.00 0.00 0.00 27.41 27.10 3bj3 h HIS 123 CO -0.07 0.78 0.38 1.25 -0.00 0.00 0.00 177.93 180.27 3bj3 h LEU 124 N 1.10 0.68 -0.57 0.26 5.85 -0.90 0.63 115.31 122.36 3bj3 h LEU 124 Ca 0.27 -0.03 -0.11 0.00 0.84 0.00 0.00 57.88 58.85 3bj3 h LEU 124 Cb 0.08 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 40.92 3bj3 h LEU 124 CO -0.04 0.50 -0.10 0.28 -0.34 0.00 0.00 178.44 178.74 3bj3 h SER 125 N 0.79 1.03 -0.41 1.25 0.02 -1.16 -0.90 113.55 114.17 3bj3 h SER 125 Ca 0.21 -0.34 -0.04 0.00 -0.84 0.00 0.00 61.79 60.79 3bj3 h SER 125 Cb -0.08 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 62.16 3bj3 h SER 125 CO -0.05 1.14 0.12 1.88 -1.14 0.00 0.00 176.83 178.78 3bj3 h TYR 126 N 0.92 0.67 -0.21 3.45 0.05 -0.83 0.72 116.97 121.74 3bj3 h TYR 126 Ca 0.14 -0.07 -0.01 0.00 0.05 0.00 0.00 58.73 58.84 3bj3 h TYR 126 Cb 0.67 -0.19 -0.01 0.00 1.01 0.00 0.00 36.73 38.21 3bj3 h TYR 126 CO 0.05 0.63 0.10 0.22 -1.05 0.00 0.00 178.16 178.11 3bj3 h ASP 127 N 0.52 0.27 -0.55 3.88 3.58 -0.75 -0.28 116.42 123.08 3bj3 h ASP 127 Ca 0.13 -0.12 0.08 0.00 0.42 0.00 0.00 57.03 57.55 3bj3 h ASP 127 Cb 0.28 -0.07 -0.06 0.00 1.72 0.00 0.00 39.33 41.20 3bj3 h ASP 127 CO -0.00 0.31 0.20 0.11 -2.88 0.00 0.00 179.24 176.98 3bj3 h LYS 128 N 0.21 0.37 -0.03 0.28 1.57 -1.08 0.14 116.57 118.04 3bj3 h LYS 128 Ca 0.07 -0.02 0.02 0.00 -1.87 0.00 0.00 60.65 58.85 3bj3 h LYS 128 Cb 0.11 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.31 3bj3 h LYS 128 CO -0.01 0.25 -0.13 0.35 -0.57 0.00 0.00 179.45 179.34 3bj3 h PHE 129 N 0.38 -0.32 -0.31 -1.35 3.57 -0.45 -1.19 116.94 117.27 3bj3 h PHE 129 Ca 0.27 0.01 -0.11 0.00 3.53 0.00 0.00 57.97 61.68 3bj3 h PHE 129 Cb 0.31 0.15 -0.01 0.00 2.79 0.00 0.00 35.95 39.19 3bj3 h PHE 129 CO -0.17 -0.19 -0.25 0.74 -2.23 0.00 0.00 178.31 176.21 3bj3 h PHE 130 N -0.20 0.71 -0.55 0.41 0.04 -0.66 -0.99 116.94 115.70 3bj3 h PHE 130 Ca 0.05 -0.16 0.03 0.00 2.80 0.00 0.00 57.97 60.69 3bj3 h PHE 130 Cb 0.27 -0.17 -0.04 0.00 2.20 0.00 0.00 35.95 38.21 3bj3 h PHE 130 CO -0.20 0.82 0.32 1.03 -0.60 0.00 0.00 178.31 179.68 3bj3 h SER 131 N 0.54 0.51 0.10 2.17 0.87 -0.66 -1.54 113.55 115.55 3bj3 h SER 131 Ca 0.07 0.01 -0.15 0.00 -1.23 0.00 0.00 61.79 60.50 3bj3 h SER 131 Cb 0.72 -0.10 -0.01 0.00 -0.44 0.00 0.00 62.40 62.58 3bj3 h SER 131 CO 0.06 0.35 -0.51 0.00 -0.53 0.00 0.00 176.83 176.20 3bj3 h ALA 132 N 1.25 0.80 0.01 6.23 0.00 -0.76 -0.26 119.26 126.53 3bj3 h ALA 132 Ca 0.22 -0.49 0.02 0.00 0.00 0.00 0.00 54.91 54.66 3bj3 h ALA 132 Cb 0.05 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 3bj3 h ALA 132 CO -0.11 0.68 -0.09 0.28 0.00 0.00 0.00 179.25 180.00 3bj3 h VAL 133 N 0.36 0.76 -0.79 0.00 2.07 -1.08 0.14 116.25 117.71 3bj3 h VAL 133 Ca 0.01 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.55 3bj3 h VAL 133 Cb 1.02 0.76 -0.04 0.00 -1.52 0.00 0.00 31.29 31.52 3bj3 h VAL 133 CO 0.09 0.00 0.52 0.00 0.02 0.00 0.00 177.57 178.20 3bj3 h ALA 134 N 0.81 1.01 -0.59 1.67 0.00 -1.02 0.15 119.26 121.28 3bj3 h ALA 134 Ca 0.03 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 3bj3 h ALA 134 Cb 0.21 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.66 3bj3 h ALA 134 CO -0.09 0.39 0.23 0.00 0.00 0.00 0.00 179.25 179.78 3bj3 h ARG 135 N 1.05 0.89 -0.35 0.00 3.08 -0.93 -0.91 114.38 117.20 3bj3 h ARG 135 Ca 0.30 -0.17 0.06 0.00 0.07 0.00 0.00 59.98 60.24 3bj3 h ARG 135 Cb -0.09 -0.14 -0.05 0.00 0.08 0.00 0.00 29.97 29.77 3bj3 h ARG 135 CO -0.08 0.76 0.04 0.00 -1.07 0.00 0.00 179.97 179.63 3bj3 h ALA 136 N 1.08 0.35 0.00 0.04 0.00 -0.35 -2.36 119.26 118.02 3bj3 h ALA 136 Ca 0.20 0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.17 3bj3 h ALA 136 Cb 0.22 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.12 3bj3 h ALA 136 CO -0.01 -0.36 -0.08 -0.07 0.00 0.00 0.00 179.25 178.72 3bj3 h LEU 137 N 0.15 0.00 -0.00 0.00 3.38 -0.49 -2.49 115.31 115.86 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 0.21 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.96 3bj3 h LEU 137 CO -0.25 0.08 -0.09 0.00 0.09 0.00 0.00 178.44 178.28 3bj3 n ALA 138 N -2.20 2.56 -0.25 1.53 0.00 -0.37 -4.09 120.51 117.68 3bj3 n ALA 138 Ca -0.01 -0.15 0.06 0.00 0.00 0.00 0.00 53.44 53.34 3bj3 n ALA 138 Cb 0.25 -1.41 0.19 0.00 0.00 0.00 0.00 19.45 18.48 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 0.31 -0.66 0.00 4.39 -1.27 -2.21 114.58 115.15 3bj3 h GLU 139 Ca 0.00 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.68 3bj3 h GLU 139 Cb 0.50 -0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.08 3bj3 h GLU 139 CO 0.00 0.21 0.00 1.63 -1.16 0.00 0.00 179.01 179.69 3bj3 n LYS 140 N -5.11 2.69 0.03 2.33 4.76 -1.26 -4.30 118.16 117.31 3bj3 n LYS 140 Ca 0.15 -1.56 -0.13 0.00 -2.87 0.00 0.00 58.31 53.90 3bj3 n LYS 140 Cb 0.46 -1.72 -0.08 0.00 -1.84 0.00 0.00 35.03 31.85 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 2.13 -0.05 0.00 2.13 0.99 -1.61 -3.33 116.97 117.23 3bj3 h TYR 141 Ca 0.00 -0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 3bj3 h TYR 141 Cb 1.04 0.02 0.00 0.00 1.00 0.00 0.00 36.73 38.79 3bj3 h TYR 141 CO 0.48 0.20 0.00 2.89 -0.00 0.00 0.00 178.16 181.73