#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bj2 s LEU 2 N 0.00 4.34 0.95 -3.43 1.43 -1.26 -5.07 118.68 115.64 3bj2 s LEU 2 Ca 0.00 1.95 -0.14 0.00 -1.03 0.00 0.00 54.13 54.91 3bj2 s LEU 2 Cb 0.00 -3.57 0.17 0.00 0.03 0.00 0.00 46.19 42.82 3bj2 s LEU 2 CO 0.00 -0.52 1.20 -0.94 0.23 0.00 0.00 176.35 176.31 3bj2 s SER 3 N 1.27 3.22 0.20 2.29 1.04 -1.26 -4.87 113.70 115.59 3bj2 s SER 3 Ca 0.58 0.68 -0.04 0.00 0.48 0.00 0.00 55.95 57.65 3bj2 s SER 3 Cb -0.28 -1.04 0.15 0.00 0.10 0.00 0.00 66.02 64.96 3bj2 s SER 3 CO 0.27 -2.71 1.58 0.28 0.98 0.00 0.00 173.24 173.64 3bj2 h SER 4 N -1.61 0.73 -0.26 7.02 0.02 -1.99 -2.06 113.55 115.40 3bj2 h SER 4 Ca -0.47 -0.31 0.06 0.00 -0.84 0.00 0.00 61.79 60.23 3bj2 h SER 4 Cb 1.30 -0.20 -0.07 0.00 0.14 0.00 0.00 62.40 63.56 3bj2 h SER 4 CO 0.52 1.02 -0.27 0.50 -1.14 0.00 0.00 176.83 177.45 3bj2 h LYS 5 N 0.58 -0.27 -0.25 3.45 3.11 -2.00 -0.54 116.57 120.66 3bj2 h LYS 5 Ca 0.06 0.02 0.03 0.00 -2.81 0.00 0.00 60.65 57.95 3bj2 h LYS 5 Cb 0.88 0.06 -0.03 0.00 -1.00 0.00 0.00 32.23 32.14 3bj2 h LYS 5 CO 0.08 -0.18 0.07 -0.44 -2.81 0.00 0.00 179.45 176.17 3bj2 h ASP 6 N -0.28 0.05 -0.33 4.20 3.32 -1.88 -2.22 116.42 119.28 3bj2 h ASP 6 Ca 0.14 0.03 0.02 0.00 0.02 0.00 0.00 57.03 57.24 3bj2 h ASP 6 Cb 0.49 0.04 -0.03 0.00 0.22 0.00 0.00 39.33 40.05 3bj2 h ASP 6 CO -0.41 0.06 0.17 0.11 -1.72 0.00 0.00 179.24 177.44 3bj2 h LYS 7 N 0.17 0.33 -0.38 3.56 1.57 -1.03 -0.61 116.57 120.20 3bj2 h LYS 7 Ca 0.11 -0.02 -0.10 0.00 -1.87 0.00 0.00 60.65 58.78 3bj2 h LYS 7 Cb 0.10 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.32 3bj2 h LYS 7 CO -0.13 0.22 -0.17 0.22 -0.57 0.00 0.00 179.45 179.02 3bj2 h ASP 8 N 0.34 0.70 -0.37 0.86 3.58 -1.04 -0.71 116.42 119.78 3bj2 h ASP 8 Ca 0.13 -0.22 -0.01 0.00 0.42 0.00 0.00 57.03 57.36 3bj2 h ASP 8 Cb 0.04 -0.19 -0.02 0.00 1.72 0.00 0.00 39.33 40.88 3bj2 h ASP 8 CO -0.09 0.87 0.21 0.00 -2.88 0.00 0.00 179.24 177.35 3bj2 h ALA 9 N 1.19 0.48 0.05 -0.78 0.00 -1.08 0.38 119.26 119.50 3bj2 h ALA 9 Ca 0.10 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 3bj2 h ALA 9 Cb 0.64 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.28 3bj2 h ALA 9 CO 0.04 -0.00 -0.02 0.28 0.00 0.00 0.00 179.25 179.55 3bj2 h VAL 10 N 0.48 1.05 -0.49 0.00 2.07 -0.83 -2.60 116.25 115.92 3bj2 h VAL 10 Ca 0.13 -0.33 0.00 0.00 0.82 0.00 0.00 66.70 67.33 3bj2 h VAL 10 Cb 0.05 1.27 -0.02 0.00 -1.52 0.00 0.00 31.29 31.06 3bj2 h VAL 10 CO -0.02 0.08 0.33 0.11 0.02 0.00 0.00 177.57 178.09 3bj2 h LYS 11 N -0.21 0.65 -0.26 1.57 1.57 -0.99 -1.79 116.57 117.11 3bj2 h LYS 11 Ca -0.01 -0.04 -0.17 0.00 -1.87 0.00 0.00 60.65 58.57 3bj2 h LYS 11 Cb 0.19 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.35 3bj2 h LYS 11 CO 0.01 0.43 -0.51 0.00 -0.57 0.00 0.00 179.45 178.81 3bj2 h ALA 12 N 1.69 0.61 0.01 3.86 0.00 -0.75 -1.72 119.26 122.97 3bj2 h ALA 12 Ca 0.18 -0.50 -0.00 0.00 0.00 0.00 0.00 54.91 54.59 3bj2 h ALA 12 Cb -0.08 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.62 3bj2 h ALA 12 CO -0.04 0.68 -0.01 1.25 0.00 0.00 0.00 179.25 181.13 3bj2 h LEU 13 N 0.57 -0.02 -1.14 0.00 5.85 -1.21 -1.13 115.31 118.23 3bj2 h LEU 13 Ca 0.02 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.74 3bj2 h LEU 13 Cb 1.08 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.07 3bj2 h LEU 13 CO 0.11 -0.01 0.54 -0.25 -0.34 0.00 0.00 178.44 178.49 3bj2 h TRP 14 N -0.03 1.07 -0.03 1.25 2.91 -1.24 -0.80 115.95 119.08 3bj2 h TRP 14 Ca -0.00 0.02 0.01 0.00 1.13 0.00 0.00 58.89 60.05 3bj2 h TRP 14 Cb 0.02 -0.36 -0.01 0.00 -0.51 0.00 0.00 29.16 28.30 3bj2 h TRP 14 CO -0.08 0.69 -0.03 0.78 -1.03 0.00 0.00 178.44 178.77 3bj2 h GLY 15 N 1.15 0.00 1.42 2.65 0.00 -1.13 -3.00 103.07 104.16 3bj2 h GLY 15 Ca 0.31 0.04 -0.05 0.00 0.00 0.00 0.00 47.33 47.62 3bj2 h GLY 15 CO -0.06 -0.04 0.06 0.50 0.00 0.00 0.00 176.54 177.00 3bj2 h LYS 16 N -0.04 0.73 -0.00 4.80 1.57 -0.38 -2.84 116.57 120.42 3bj2 h LYS 16 Ca 0.03 -0.16 0.00 0.00 -1.87 0.00 0.00 60.65 58.65 3bj2 h LYS 16 Cb 0.07 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.28 3bj2 h LYS 16 CO -0.06 0.70 -0.03 0.44 -0.57 0.00 0.00 179.45 179.93 3bj2 n ILE 17 N -4.26 0.00 -0.23 1.86 -5.35 -0.38 -4.55 119.36 106.43 3bj2 n ILE 17 Ca 0.03 -0.01 -0.11 0.00 -0.27 0.00 0.00 62.75 62.39 3bj2 n ILE 17 Cb 0.25 -0.44 -0.09 0.00 -1.74 0.00 0.00 39.64 37.62 3bj2 n ILE 17 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3bj2 h ALA 18 N 3.33 -0.61 -0.90 -1.28 0.00 -1.35 0.50 119.26 118.94 3bj2 h ALA 18 Ca 0.00 0.05 0.15 0.00 0.00 0.00 0.00 54.91 55.11 3bj2 h ALA 18 Cb 0.35 1.19 -0.15 0.00 0.00 0.00 0.00 17.79 19.18 3bj2 h ALA 18 CO 0.00 -0.90 -0.31 -0.25 0.00 0.00 0.00 179.25 177.79 3bj2 n ASP 19 N -4.99 -0.49 -1.00 0.00 9.92 -1.26 -1.75 116.55 116.98 3bj2 n ASP 19 Ca -0.01 1.57 0.09 0.00 -0.53 0.00 0.00 54.79 55.91 3bj2 n ASP 19 Cb 0.26 -0.40 0.25 0.00 -0.64 0.00 0.00 41.12 40.59 3bj2 n ASP 19 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 3bj2 n LYS 20 N -5.38 2.26 -0.18 -1.24 4.76 0.11 -4.60 118.16 113.89 3bj2 n LYS 20 Ca 0.11 -1.95 -0.09 0.00 -2.87 0.00 0.00 58.31 53.51 3bj2 n LYS 20 Cb 0.39 -1.43 0.01 0.00 -1.84 0.00 0.00 35.03 32.16 3bj2 n LYS 20 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3bj2 h ALA 21 N 4.05 0.67 -0.44 7.82 0.00 -0.68 -0.81 119.26 129.87 3bj2 h ALA 21 Ca 0.00 -0.23 0.01 0.00 0.00 0.00 0.00 54.91 54.69 3bj2 h ALA 21 Cb 0.74 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 3bj2 h ALA 21 CO 0.00 0.39 0.28 0.93 0.00 0.00 0.00 179.25 180.85 3bj2 h GLU 22 N 0.70 0.55 -0.20 0.00 4.39 -1.81 -1.19 114.58 117.02 3bj2 h GLU 22 Ca 0.15 -0.03 0.03 0.00 0.34 0.00 0.00 59.36 59.85 3bj2 h GLU 22 Cb 0.38 -0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 28.88 3bj2 h GLU 22 CO 0.01 0.37 0.04 1.49 -1.16 0.00 0.00 179.01 179.76 3bj2 h GLU 23 N 0.57 0.12 -0.55 2.33 4.57 -1.82 -2.14 114.58 117.67 3bj2 h GLU 23 Ca 0.17 -0.01 0.04 0.00 -1.18 0.00 0.00 59.36 58.38 3bj2 h GLU 23 Cb -0.04 -0.03 -0.04 0.00 -0.16 0.00 0.00 28.75 28.48 3bj2 h GLU 23 CO -0.05 0.08 0.29 0.82 -1.18 0.00 0.00 179.01 178.97 3bj2 h ILE 24 N 0.13 0.98 -0.10 2.32 2.04 -0.90 0.09 117.51 122.07 3bj2 h ILE 24 Ca 0.09 -0.19 0.01 0.00 1.00 0.00 0.00 64.86 65.76 3bj2 h ILE 24 Cb 0.08 0.36 -0.01 0.00 -0.74 0.00 0.00 36.82 36.52 3bj2 h ILE 24 CO -0.12 0.10 0.05 1.23 0.00 0.00 0.00 178.15 179.41 3bj2 h GLY 25 N 0.57 0.13 0.74 5.37 0.00 -1.08 -1.22 103.07 107.59 3bj2 h GLY 25 Ca 0.24 -0.04 0.02 0.00 0.00 0.00 0.00 47.33 47.55 3bj2 h GLY 25 CO -0.15 0.03 -0.07 0.00 0.00 0.00 0.00 176.54 176.35 3bj2 h ALA 26 N 1.05 -0.03 -0.72 3.60 0.00 -1.05 -2.81 119.26 119.29 3bj2 h ALA 26 Ca 0.04 0.02 -0.07 0.00 0.00 0.00 0.00 54.91 54.91 3bj2 h ALA 26 Cb 0.01 0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 3bj2 h ALA 26 CO -0.03 -0.55 0.19 -0.44 0.00 0.00 0.00 179.25 178.42 3bj2 h ASP 27 N -0.10 1.08 -0.53 0.00 3.32 -0.90 -1.94 116.42 117.36 3bj2 h ASP 27 Ca 0.05 -0.22 -0.10 0.00 0.02 0.00 0.00 57.03 56.77 3bj2 h ASP 27 Cb 0.17 -0.29 -0.02 0.00 0.22 0.00 0.00 39.33 39.41 3bj2 h ASP 27 CO -0.11 1.03 -0.06 0.00 -1.72 0.00 0.00 179.24 178.37 3bj2 h ALA 28 N 1.11 0.85 -0.28 3.45 0.00 -1.18 0.17 119.26 123.37 3bj2 h ALA 28 Ca 0.23 -0.33 -0.05 0.00 0.00 0.00 0.00 54.91 54.76 3bj2 h ALA 28 Cb 0.36 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 3bj2 h ALA 28 CO -0.00 0.66 -0.03 1.25 0.00 0.00 0.00 179.25 181.13 3bj2 h LEU 29 N 0.90 0.51 -0.40 0.00 5.85 -1.49 0.40 115.31 121.09 3bj2 h LEU 29 Ca 0.15 -0.34 0.08 0.00 0.84 0.00 0.00 57.88 58.62 3bj2 h LEU 29 Cb 0.61 -0.14 -0.08 0.00 0.37 0.00 0.00 40.66 41.42 3bj2 h LEU 29 CO 0.04 0.72 -0.17 1.23 -0.34 0.00 0.00 178.44 179.92 3bj2 h GLY 30 N 0.28 0.14 0.69 3.75 0.00 -1.10 -1.21 103.07 105.63 3bj2 h GLY 30 Ca 0.07 0.22 0.03 0.00 0.00 0.00 0.00 47.33 47.66 3bj2 h GLY 30 CO 0.02 -0.19 0.02 3.21 0.00 0.00 0.00 176.54 179.60 3bj2 h ARG 31 N -0.09 0.09 -0.39 4.80 3.08 -0.34 -2.00 114.38 119.53 3bj2 h ARG 31 Ca 0.20 -0.01 0.06 0.00 0.07 0.00 0.00 59.98 60.30 3bj2 h ARG 31 Cb 0.39 -0.02 -0.05 0.00 0.08 0.00 0.00 29.97 30.37 3bj2 h ARG 31 CO -0.46 0.06 0.07 1.98 -1.07 0.00 0.00 179.97 180.55 3bj2 h MET 32 N 0.10 0.18 -0.48 0.04 4.05 -0.48 0.26 114.93 118.60 3bj2 h MET 32 Ca 0.11 -0.01 -0.05 0.00 -0.28 0.00 0.00 59.70 59.46 3bj2 h MET 32 Cb 0.12 -0.04 -0.02 0.00 -0.80 0.00 0.00 31.60 30.86 3bj2 h MET 32 CO -0.16 0.12 0.10 -0.07 0.23 0.00 0.00 176.91 177.13 3bj2 h LEU 33 N 0.19 0.74 0.05 3.39 3.38 -1.03 -1.01 115.31 121.00 3bj2 h LEU 33 Ca 0.19 -0.24 -0.19 0.00 0.09 0.00 0.00 57.88 57.72 3bj2 h LEU 33 Cb 0.23 -0.19 0.02 0.00 0.09 0.00 0.00 40.66 40.80 3bj2 h LEU 33 CO -0.26 0.79 -0.78 0.00 0.09 0.00 0.00 178.44 178.29 3bj2 h ALA 34 N 0.97 0.03 0.02 1.53 0.00 -1.23 -3.28 119.26 117.30 3bj2 h ALA 34 Ca 0.15 -0.64 -0.23 0.00 0.00 0.00 0.00 54.91 54.19 3bj2 h ALA 34 Cb 0.35 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.21 3bj2 h ALA 34 CO 0.00 0.43 -0.98 0.28 0.00 0.00 0.00 179.25 178.99 3bj2 h VAL 35 N -0.07 1.41 -2.39 0.00 2.07 -0.51 -3.38 116.25 113.39 3bj2 h VAL 35 Ca -0.11 -2.52 -0.59 0.00 0.82 0.00 0.00 66.70 64.30 3bj2 h VAL 35 Cb 1.50 2.48 -0.40 0.00 -1.52 0.00 0.00 31.29 33.35 3bj2 h VAL 35 CO 0.15 0.75 -0.79 -1.22 0.02 0.00 0.00 177.57 176.48 3bj2 n TYR 36 N -3.72 1.65 0.27 1.57 4.01 -0.39 -4.99 117.16 115.57 3bj2 n TYR 36 Ca -0.07 -3.88 0.12 0.00 -0.16 0.00 0.00 57.90 53.91 3bj2 n TYR 36 Cb 0.86 -0.36 0.55 0.00 -0.31 0.00 0.00 39.34 40.08 3bj2 n TYR 36 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 3bj2 n PRO 37 N 1.64 0.17 0.21 -0.72 -0.04 -1.23 -1.27 135.00 133.76 3bj2 n PRO 37 Ca 0.25 0.54 0.18 0.00 -0.04 0.00 0.00 63.50 64.43 3bj2 n PRO 37 Cb 0.44 -1.93 0.79 0.00 -0.04 0.00 0.00 33.50 32.76 3bj2 n PRO 37 CO 0.00 0.00 0.00 -0.56 -0.04 0.00 0.00 175.50 174.90 3bj2 h GLN 38 N 0.00 0.00 0.00 0.54 3.07 -1.91 -1.73 115.11 115.08 3bj2 h GLN 38 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 3bj2 h GLN 38 Cb 0.18 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.74 3bj2 h GLN 38 CO 0.00 0.00 0.00 1.79 0.09 0.00 0.00 178.83 180.71 3bj2 h THR 39 N 0.00 0.00 -0.40 1.86 1.35 -1.49 -3.31 112.91 110.91 3bj2 h THR 39 Ca 0.10 -0.89 0.12 0.00 -0.55 0.00 0.00 66.41 65.18 3bj2 h THR 39 Cb 0.83 1.89 -0.02 0.00 -1.73 0.00 0.00 68.15 69.13 3bj2 h THR 39 CO -0.00 0.00 0.32 0.11 -0.25 0.00 0.00 175.52 175.70 3bj2 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.51 -2.81 116.57 118.54 3bj2 h LYS 40 Ca 0.00 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.74 3bj2 h LYS 40 Cb 0.92 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.23 3bj2 h LYS 40 CO 0.00 0.00 -0.19 1.79 -0.57 0.00 0.00 179.45 180.48 3bj2 h THR 41 N 0.00 1.05 0.00 -0.16 1.35 -1.78 -0.80 112.91 112.56 3bj2 h THR 41 Ca 0.19 -0.68 0.00 0.00 -0.55 0.00 0.00 66.41 65.37 3bj2 h THR 41 Cb 0.84 1.37 0.00 0.00 -1.73 0.00 0.00 68.15 68.63 3bj2 h THR 41 CO -0.00 0.19 0.00 1.88 -0.25 0.00 0.00 175.52 177.34 3bj2 h TYR 42 N 0.00 0.00 0.00 4.73 0.05 -1.79 -3.28 116.97 116.69 3bj2 h TYR 42 Ca -0.00 0.00 -0.06 0.00 0.05 0.00 0.00 58.73 58.72 3bj2 h TYR 42 Cb 0.36 0.00 -0.12 0.00 1.01 0.00 0.00 36.73 37.97 3bj2 h TYR 42 CO 0.00 0.00 -0.67 1.19 -1.05 0.00 0.00 178.16 177.63 3bj2 n PHE 43 N -2.46 0.00 0.82 4.88 3.72 -0.32 -4.84 117.46 119.26 3bj2 n PHE 43 Ca 0.02 -1.17 0.00 0.00 -0.05 0.00 0.00 57.45 56.25 3bj2 n PHE 43 Cb 0.26 -0.22 0.00 0.00 -0.94 0.00 0.00 39.48 38.59 3bj2 n PHE 43 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 176.76 175.58 3bj2 n SER 44 N -0.61 0.32 0.04 4.37 3.41 -1.13 -1.96 113.62 118.06 3bj2 n SER 44 Ca 0.15 -1.14 -0.22 0.00 -0.26 0.00 0.00 58.87 57.40 3bj2 n SER 44 Cb 0.83 -0.16 -0.14 0.00 -0.26 0.00 0.00 64.21 64.48 3bj2 n SER 44 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 175.04 175.33 3bj2 h HIS 45 N 0.24 0.56 -2.48 7.33 3.86 -1.90 -3.47 115.15 119.30 3bj2 h HIS 45 Ca 0.00 -0.41 -0.54 0.00 -1.16 0.00 0.00 60.37 58.25 3bj2 h HIS 45 Cb 0.16 -0.02 -0.03 0.00 1.06 0.00 0.00 27.41 28.57 3bj2 h HIS 45 CO 0.00 1.58 1.28 -1.58 0.86 0.00 0.00 177.93 180.07 3bj2 s TRP 46 N -2.51 1.83 0.08 2.45 0.51 -0.83 -4.88 118.94 115.58 3bj2 s TRP 46 Ca -0.18 0.70 -0.02 0.00 -2.12 0.00 0.00 56.10 54.48 3bj2 s TRP 46 Cb 0.04 -4.14 0.13 0.00 -0.81 0.00 0.00 33.47 28.70 3bj2 s TRP 46 CO 0.81 -2.57 0.42 0.36 -0.51 0.00 0.00 176.95 175.46 3bj2 n LYS 47 N 8.68 -0.02 -4.20 4.98 2.85 -1.26 -4.42 118.16 124.77 3bj2 n LYS 47 Ca 0.21 0.42 -0.18 0.00 -1.05 0.00 0.00 58.31 57.71 3bj2 n LYS 47 Cb 0.49 -0.63 -0.15 0.00 -0.65 0.00 0.00 35.03 34.08 3bj2 n LYS 47 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 177.40 177.69 3bj2 s ASP 48 N -5.07 0.83 -0.05 -5.58 -1.08 -1.26 -5.02 116.67 99.45 3bj2 s ASP 48 Ca -0.04 -0.12 0.09 0.00 -0.52 0.00 0.00 52.55 51.96 3bj2 s ASP 48 Cb 0.07 -0.25 0.25 0.00 -1.46 0.00 0.00 42.92 41.53 3bj2 s ASP 48 CO 0.21 0.02 1.19 0.18 0.52 0.00 0.00 175.17 177.29 3bj2 n LEU 49 N 3.46 2.74 -4.80 -1.34 4.77 -1.26 -4.60 117.00 115.97 3bj2 n LEU 49 Ca -0.19 -2.30 -0.33 0.00 -0.03 0.00 0.00 56.01 53.15 3bj2 n LEU 49 Cb 0.54 -0.24 -0.01 0.00 -2.33 0.00 0.00 43.42 41.38 3bj2 n LEU 49 CO 0.24 0.65 0.72 -0.94 -1.33 0.00 0.00 177.39 176.73 3bj2 s SER 50 N -1.38 6.04 -0.05 -1.43 1.04 -1.26 -4.77 113.70 111.88 3bj2 s SER 50 Ca 0.20 1.85 -0.30 0.00 0.48 0.00 0.00 55.95 58.19 3bj2 s SER 50 Cb 0.14 -2.54 -0.06 0.00 0.10 0.00 0.00 66.02 63.65 3bj2 s SER 50 CO 0.08 -0.99 1.80 -2.84 0.98 0.00 0.00 173.24 172.27 3bj2 s PRO 51 N -3.74 4.06 0.00 4.02 0.02 -1.26 -2.26 135.00 135.83 3bj2 s PRO 51 Ca 0.65 2.28 0.00 0.00 0.02 0.00 0.00 61.00 63.95 3bj2 s PRO 51 Cb -0.16 -4.08 0.00 0.00 0.02 0.00 0.00 34.50 30.28 3bj2 s PRO 51 CO 0.30 -1.01 0.00 0.41 -0.33 0.00 0.00 177.00 176.37 3bj2 n GLY 52 N 4.44 1.71 3.73 0.52 0.00 -1.26 -5.10 105.19 109.23 3bj2 n GLY 52 Ca 0.19 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.80 3bj2 n GLY 52 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3bj2 s SER 53 N -1.99 7.40 0.40 1.61 1.04 -0.96 -4.91 113.70 116.30 3bj2 s SER 53 Ca 0.00 1.68 0.10 0.00 0.48 0.00 0.00 55.95 58.21 3bj2 s SER 53 Cb 0.00 -2.56 0.91 0.00 0.10 0.00 0.00 66.02 64.47 3bj2 s SER 53 CO 0.00 -0.10 1.97 0.00 0.98 0.00 0.00 173.24 176.09 3bj2 h ALA 54 N 5.93 1.87 -0.13 5.32 0.00 -1.91 0.39 119.26 130.74 3bj2 h ALA 54 Ca -0.43 -0.01 -0.15 0.00 0.00 0.00 0.00 54.91 54.32 3bj2 h ALA 54 Cb 1.21 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 3bj2 h ALA 54 CO 0.73 0.00 -0.57 -1.35 0.00 0.00 0.00 179.25 178.05 3bj2 h PRO 55 N 0.55 0.41 -0.55 0.00 0.11 -1.92 -0.10 132.00 130.50 3bj2 h PRO 55 Ca 0.29 -0.26 -0.10 0.00 0.11 0.00 0.00 66.00 66.03 3bj2 h PRO 55 Cb 0.40 0.03 -0.02 0.00 0.11 0.00 0.00 31.00 31.53 3bj2 h PRO 55 CO -0.09 0.87 -0.04 0.28 -0.21 0.00 0.00 178.00 178.81 3bj2 h VAL 56 N 0.31 1.27 -0.41 3.15 2.07 -1.39 -1.02 116.25 120.22 3bj2 h VAL 56 Ca 0.00 -1.17 -0.00 0.00 0.82 0.00 0.00 66.70 66.35 3bj2 h VAL 56 Cb 1.10 0.92 -0.02 0.00 -1.52 0.00 0.00 31.29 31.77 3bj2 h VAL 56 CO 0.10 0.42 0.26 0.78 0.02 0.00 0.00 177.57 179.14 3bj2 h ASN 57 N 0.87 0.49 -0.35 0.57 2.35 -0.83 -1.36 115.58 117.31 3bj2 h ASN 57 Ca 0.15 -0.04 -0.12 0.00 -0.55 0.00 0.00 56.30 55.74 3bj2 h ASN 57 Cb 0.59 -0.12 -0.01 0.00 0.05 0.00 0.00 38.32 38.83 3bj2 h ASN 57 CO 0.04 0.38 -0.23 0.11 -1.65 0.00 0.00 177.43 176.08 3bj2 h LYS 58 N 0.54 0.78 0.00 0.81 6.56 -0.85 -2.62 116.57 121.79 3bj2 h LYS 58 Ca 0.15 -0.37 -0.08 0.00 -1.06 0.00 0.00 60.65 59.30 3bj2 h LYS 58 Cb -0.02 -0.01 -0.01 0.00 -0.57 0.00 0.00 32.23 31.62 3bj2 h LYS 58 CO -0.03 0.99 -0.36 1.25 -2.06 0.00 0.00 179.45 179.24 3bj2 h HIS 59 N 0.56 0.00 -0.60 -1.35 2.76 -1.16 -2.47 115.15 112.88 3bj2 h HIS 59 Ca 0.07 0.00 -0.10 0.00 -2.20 0.00 0.00 60.37 58.14 3bj2 h HIS 59 Cb 0.79 0.00 -0.02 0.00 1.55 0.00 0.00 27.41 29.73 3bj2 h HIS 59 CO 0.06 0.36 -0.02 0.78 -1.30 0.00 0.00 177.93 177.81 3bj2 h GLY 60 N 2.52 1.16 1.02 5.26 0.00 -1.09 0.82 103.07 112.76 3bj2 h GLY 60 Ca -0.00 -0.87 -0.01 0.00 0.00 0.00 0.00 47.33 46.45 3bj2 h GLY 60 CO 0.05 0.80 0.52 0.50 0.00 0.00 0.00 176.54 178.41 3bj2 h LYS 61 N 0.98 1.21 -0.07 4.80 1.57 -1.25 -2.19 116.57 121.62 3bj2 h LYS 61 Ca 0.17 -0.12 -0.00 0.00 -1.87 0.00 0.00 60.65 58.83 3bj2 h LYS 61 Cb 0.59 -0.25 -0.00 0.00 0.08 0.00 0.00 32.23 32.64 3bj2 h LYS 61 CO 0.03 0.86 0.04 1.15 -0.57 0.00 0.00 179.45 180.96 3bj2 h THR 62 N 1.23 1.11 -0.31 -0.16 2.02 -0.93 -1.15 112.91 114.71 3bj2 h THR 62 Ca 0.32 -0.31 0.03 0.00 0.77 0.00 0.00 66.41 67.22 3bj2 h THR 62 Cb -0.03 1.17 -0.03 0.00 -1.74 0.00 0.00 68.15 67.52 3bj2 h THR 62 CO -0.06 0.09 0.13 0.40 0.37 0.00 0.00 175.52 176.45 3bj2 h ILE 63 N 0.00 0.94 -0.63 3.11 1.08 -0.77 -2.18 117.51 119.07 3bj2 h ILE 63 Ca 0.03 -0.09 -0.01 0.00 -0.39 0.00 0.00 64.86 64.39 3bj2 h ILE 63 Cb 0.11 0.64 -0.03 0.00 -3.07 0.00 0.00 36.82 34.47 3bj2 h ILE 63 CO -0.00 0.05 0.36 0.24 -0.69 0.00 0.00 178.15 178.11 3bj2 h MET 64 N 0.28 0.85 -0.24 2.37 2.86 -1.31 -0.59 114.93 119.15 3bj2 h MET 64 Ca 0.14 -0.08 -0.08 0.00 -2.06 0.00 0.00 59.70 57.62 3bj2 h MET 64 Cb 0.08 -0.18 -0.01 0.00 0.06 0.00 0.00 31.60 31.55 3bj2 h MET 64 CO -0.12 0.61 -0.21 0.78 1.06 0.00 0.00 176.91 179.03 3bj2 h GLY 65 N 0.91 0.47 1.14 8.32 0.00 -0.98 0.42 103.07 113.34 3bj2 h GLY 65 Ca 0.23 -0.36 -0.07 0.00 0.00 0.00 0.00 47.33 47.13 3bj2 h GLY 65 CO -0.04 0.33 0.16 -1.33 0.00 0.00 0.00 176.54 175.66 3bj2 h GLY 66 N 0.98 1.15 1.36 4.60 0.00 -0.68 -0.68 103.07 109.79 3bj2 h GLY 66 Ca 0.06 -0.71 -0.19 0.00 0.00 0.00 0.00 47.33 46.50 3bj2 h GLY 66 CO 0.04 0.66 -0.65 1.41 0.00 0.00 0.00 176.54 178.00 3bj2 h LEU 67 N 1.01 0.75 -0.62 3.11 3.38 -0.79 -1.00 115.31 121.14 3bj2 h LEU 67 Ca 0.21 -0.44 -0.13 0.00 0.09 0.00 0.00 57.88 57.61 3bj2 h LEU 67 Cb 0.36 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 3bj2 h LEU 67 CO 0.00 1.20 -0.28 -0.37 0.09 0.00 0.00 178.44 179.09 3bj2 h VAL 68 N 0.48 1.28 -0.46 1.22 -1.51 -0.82 0.34 116.25 116.78 3bj2 h VAL 68 Ca -0.01 -1.42 0.07 0.00 -1.23 0.00 0.00 66.70 64.11 3bj2 h VAL 68 Cb 1.23 1.29 -0.09 0.00 -2.13 0.00 0.00 31.29 31.58 3bj2 h VAL 68 CO 0.13 0.47 -0.44 -0.78 -1.23 0.00 0.00 177.57 175.71 3bj2 h ASP 69 N 0.67 -1.48 -0.90 4.19 3.58 -1.12 -0.67 116.42 120.69 3bj2 h ASP 69 Ca 0.08 0.23 0.12 0.00 0.42 0.00 0.00 57.03 57.88 3bj2 h ASP 69 Cb 0.81 0.65 -0.08 0.00 1.72 0.00 0.00 39.33 42.43 3bj2 h ASP 69 CO 0.07 -0.36 0.52 0.00 -2.88 0.00 0.00 179.24 176.59 3bj2 h ALA 70 N 0.44 1.34 -0.34 -0.78 0.00 -0.60 -0.90 119.26 118.42 3bj2 h ALA 70 Ca 0.14 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.10 3bj2 h ALA 70 Cb 0.58 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 3bj2 h ALA 70 CO -0.61 0.08 0.22 0.28 0.00 0.00 0.00 179.25 179.22 3bj2 h VAL 71 N 0.81 1.09 -0.24 0.00 2.07 -0.66 -0.68 116.25 118.63 3bj2 h VAL 71 Ca 0.46 -0.18 0.03 0.00 0.82 0.00 0.00 66.70 67.83 3bj2 h VAL 71 Cb 0.51 0.61 -0.01 0.00 -1.52 0.00 0.00 31.29 30.88 3bj2 h VAL 71 CO -0.29 0.09 0.16 0.00 0.02 0.00 0.00 177.57 177.55 3bj2 h ALA 72 N 1.12 1.98 -0.38 1.67 0.00 -0.50 -3.01 119.26 120.13 3bj2 h ALA 72 Ca 0.12 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 3bj2 h ALA 72 Cb -0.04 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 3bj2 h ALA 72 CO -0.03 -0.02 0.02 0.43 0.00 0.00 0.00 179.25 179.66 3bj2 n SER 73 N -4.50 4.29 0.31 0.00 7.64 -0.40 -4.78 113.62 116.19 3bj2 n SER 73 Ca 0.02 -3.07 0.18 0.00 1.01 0.00 0.00 58.87 57.01 3bj2 n SER 73 Cb 0.17 -0.60 1.00 0.00 -1.01 0.00 0.00 64.21 63.77 3bj2 n SER 73 CO 0.00 0.00 0.00 -0.29 -3.01 0.00 0.00 175.04 171.74 3bj2 h ILE 74 N 2.30 0.24 0.00 0.44 2.10 -1.00 -2.05 117.51 119.55 3bj2 h ILE 74 Ca 0.04 -0.15 -0.03 0.00 1.08 0.00 0.00 64.86 65.79 3bj2 h ILE 74 Cb 1.66 1.12 -0.00 0.00 -1.09 0.00 0.00 36.82 38.50 3bj2 h ILE 74 CO 0.34 0.02 -0.17 0.44 -1.08 0.00 0.00 178.15 177.71 3bj2 h ASP 75 N 0.00 0.00 -1.48 2.19 3.45 -1.86 -3.37 116.42 115.34 3bj2 h ASP 75 Ca -0.00 0.00 -0.33 0.00 0.43 0.00 0.00 57.03 57.13 3bj2 h ASP 75 Cb 0.12 0.00 -0.25 0.00 -0.56 0.00 0.00 39.33 38.64 3bj2 h ASP 75 CO 0.00 0.17 -0.69 -0.67 -1.57 0.00 0.00 179.24 176.48 3bj2 n ASP 76 N -3.23 -2.24 -0.22 6.45 4.64 -0.78 -5.03 116.55 116.14 3bj2 n ASP 76 Ca 0.01 -2.73 0.00 0.00 -1.38 0.00 0.00 54.79 50.69 3bj2 n ASP 76 Cb 0.47 0.85 0.23 0.00 -1.04 0.00 0.00 41.12 41.63 3bj2 n ASP 76 CO 0.00 0.00 0.00 -0.07 -0.82 0.00 0.00 177.20 176.31 3bj2 h LEU 77 N 5.15 0.87 0.13 -2.67 3.38 -1.71 -1.83 115.31 118.62 3bj2 h LEU 77 Ca 0.13 -0.03 0.01 0.00 0.09 0.00 0.00 57.88 58.07 3bj2 h LEU 77 Cb 1.03 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.54 3bj2 h LEU 77 CO 0.17 0.65 -0.13 0.78 0.09 0.00 0.00 178.44 179.99 3bj2 h ASN 78 N 1.02 -0.36 -0.33 -0.43 2.35 -1.89 -0.61 115.58 115.33 3bj2 h ASN 78 Ca 0.27 0.04 -0.00 0.00 -0.55 0.00 0.00 56.30 56.06 3bj2 h ASN 78 Cb -0.09 0.13 -0.02 0.00 0.05 0.00 0.00 38.32 38.39 3bj2 h ASN 78 CO -0.06 -0.20 0.20 0.00 -1.65 0.00 0.00 177.43 175.72 3bj2 h ALA 79 N 0.55 0.42 0.00 -0.83 0.00 -1.94 -2.69 119.26 114.77 3bj2 h ALA 79 Ca 0.01 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 54.81 3bj2 h ALA 79 Cb 0.28 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 3bj2 h ALA 79 CO -0.04 -0.09 -0.30 0.78 0.00 0.00 0.00 179.25 179.60 3bj2 h GLY 80 N 0.43 0.00 -1.69 0.00 0.00 -1.09 -2.95 103.07 97.77 3bj2 h GLY 80 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.45 3bj2 h GLY 80 CO -0.02 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.56 3bj2 n LEU 81 N -3.42 3.75 -0.18 3.11 4.77 -0.26 -4.75 117.00 120.02 3bj2 n LEU 81 Ca 0.00 -2.68 -0.01 0.00 -0.03 0.00 0.00 56.01 53.29 3bj2 n LEU 81 Cb 0.49 -0.46 0.09 0.00 -2.33 0.00 0.00 43.42 41.21 3bj2 n LEU 81 CO 0.35 0.70 0.93 0.25 -1.33 0.00 0.00 177.39 178.29 3bj2 h LEU 82 N 2.11 0.06 -0.33 2.23 6.46 -1.29 0.24 115.31 124.79 3bj2 h LEU 82 Ca 0.00 0.09 -0.04 0.00 -0.12 0.00 0.00 57.88 57.81 3bj2 h LEU 82 Cb 1.26 0.11 -0.01 0.00 -0.73 0.00 0.00 40.66 41.29 3bj2 h LEU 82 CO 0.17 0.05 0.05 0.00 -0.62 0.00 0.00 178.44 178.09 3bj2 h ALA 83 N 1.43 0.44 -0.28 1.25 0.00 -1.85 -0.44 119.26 119.81 3bj2 h ALA 83 Ca 0.29 -0.21 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 3bj2 h ALA 83 Cb 0.39 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 3bj2 h ALA 83 CO -0.35 0.15 -0.19 -0.07 0.00 0.00 0.00 179.25 178.80 3bj2 h LEU 84 N 0.38 0.49 -0.11 0.00 3.38 -1.84 -1.18 115.31 116.43 3bj2 h LEU 84 Ca 0.10 -0.15 0.00 0.00 0.09 0.00 0.00 57.88 57.93 3bj2 h LEU 84 Cb 0.36 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 3bj2 h LEU 84 CO 0.01 0.69 0.07 -1.28 0.09 0.00 0.00 178.44 178.02 3bj2 h SER 85 N 0.45 0.13 -0.51 -0.43 0.87 -0.63 -1.66 113.55 111.77 3bj2 h SER 85 Ca 0.08 -0.01 0.07 0.00 -1.23 0.00 0.00 61.79 60.69 3bj2 h SER 85 Cb 0.58 -0.03 -0.06 0.00 -0.44 0.00 0.00 62.40 62.45 3bj2 h SER 85 CO 0.04 0.11 0.18 -0.33 -0.53 0.00 0.00 176.83 176.30 3bj2 h GLU 86 N 0.15 0.35 -0.45 2.24 4.39 -0.82 -1.69 114.58 118.74 3bj2 h GLU 86 Ca 0.04 -0.02 0.01 0.00 0.34 0.00 0.00 59.36 59.73 3bj2 h GLU 86 Cb -0.01 -0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 28.54 3bj2 h GLU 86 CO -0.01 0.23 0.29 1.25 -1.16 0.00 0.00 179.01 179.61 3bj2 h LEU 87 N 0.36 0.49 -1.04 1.33 5.85 -1.05 -0.35 115.31 120.91 3bj2 h LEU 87 Ca 0.25 -0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.88 3bj2 h LEU 87 Cb 0.27 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.17 3bj2 h LEU 87 CO -0.26 0.35 -0.39 0.45 -0.34 0.00 0.00 178.44 178.26 3bj2 h HIS 88 N 0.59 0.00 0.02 1.25 3.86 -1.08 -1.77 115.15 118.01 3bj2 h HIS 88 Ca 0.17 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.38 3bj2 h HIS 88 Cb -0.05 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.42 3bj2 h HIS 88 CO -0.05 0.39 -0.01 0.00 0.86 0.00 0.00 177.93 179.12 3bj2 h ALA 89 N 1.61 -0.02 0.00 2.45 0.00 -1.14 -1.45 119.26 120.70 3bj2 h ALA 89 Ca -0.00 -0.39 -0.33 0.00 0.00 0.00 0.00 54.91 54.19 3bj2 h ALA 89 Cb 0.85 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.59 3bj2 h ALA 89 CO 0.05 -0.09 -2.23 1.19 0.00 0.00 0.00 179.25 178.17 3bj2 n PHE 90 N -4.71 0.00 0.10 0.00 3.01 -0.16 -4.08 117.46 111.63 3bj2 n PHE 90 Ca -0.09 0.00 -0.05 0.00 1.01 0.00 0.00 57.45 58.32 3bj2 n PHE 90 Cb 0.38 -0.83 -0.03 0.00 -0.01 0.00 0.00 39.48 38.99 3bj2 n PHE 90 CO 0.00 0.00 0.00 1.15 1.01 0.00 0.00 176.76 178.92 3bj2 h THR 91 N -0.08 0.00 -4.08 4.37 2.02 -1.61 -3.43 112.91 110.11 3bj2 h THR 91 Ca -0.49 -0.72 -0.46 0.00 0.77 0.00 0.00 66.41 65.51 3bj2 h THR 91 Cb 1.73 0.00 0.13 0.00 -1.74 0.00 0.00 68.15 68.27 3bj2 h THR 91 CO -0.10 0.00 0.38 -0.76 0.37 0.00 0.00 175.52 175.41 3bj2 s LEU 92 N -8.84 2.67 -0.34 2.58 1.43 -0.70 -5.04 118.68 110.44 3bj2 s LEU 92 Ca -0.05 0.41 0.16 0.00 -1.03 0.00 0.00 54.13 53.62 3bj2 s LEU 92 Cb 0.01 -2.67 0.46 0.00 0.03 0.00 0.00 46.19 44.01 3bj2 s LEU 92 CO 0.15 -2.31 1.00 -1.14 0.23 0.00 0.00 176.35 174.28 3bj2 n ARG 93 N -3.49 1.68 -1.62 1.70 3.00 -1.21 -4.14 116.66 112.58 3bj2 n ARG 93 Ca 0.12 -3.53 -0.51 0.00 -0.00 0.00 0.00 57.85 53.93 3bj2 n ARG 93 Cb 0.60 -1.48 -0.06 0.00 0.00 0.00 0.00 32.46 31.52 3bj2 n ARG 93 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 3bj2 n VAL 94 N -0.19 0.03 -1.88 5.15 0.31 -0.55 -4.88 118.33 116.32 3bj2 n VAL 94 Ca 0.15 -0.01 -0.43 0.00 -0.01 0.00 0.00 64.34 64.05 3bj2 n VAL 94 Cb 0.79 -1.03 -0.03 0.00 -0.91 0.00 0.00 33.84 32.66 3bj2 n VAL 94 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3bj2 s ASP 95 N 0.82 6.02 0.12 4.52 -1.08 -1.26 -4.85 116.67 120.96 3bj2 s ASP 95 Ca 0.84 1.79 0.09 0.00 -0.52 0.00 0.00 52.55 54.74 3bj2 s ASP 95 Cb -0.89 -2.52 0.47 0.00 -1.46 0.00 0.00 42.92 38.51 3bj2 s ASP 95 CO 0.46 -1.53 1.27 -2.65 0.52 0.00 0.00 175.17 173.24 3bj2 n PRO 96 N 8.12 0.06 -0.18 4.34 -0.02 -1.26 -0.04 135.00 146.02 3bj2 n PRO 96 Ca 0.23 0.55 0.29 0.00 -2.02 0.00 0.00 63.50 62.55 3bj2 n PRO 96 Cb 0.45 -1.68 0.72 0.00 -0.02 0.00 0.00 33.50 32.97 3bj2 n PRO 96 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3bj2 h ALA 97 N 2.01 2.81 0.00 3.55 0.00 -2.02 -2.12 119.26 123.49 3bj2 h ALA 97 Ca 0.00 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.77 3bj2 h ALA 97 Cb 0.01 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 3bj2 h ALA 97 CO 0.00 -1.19 -0.50 -0.91 0.00 0.00 0.00 179.25 176.65 3bj2 h ASN 98 N 0.00 0.00 -0.63 0.00 2.35 -0.84 -3.31 115.58 113.16 3bj2 h ASN 98 Ca 0.43 0.00 0.07 0.00 -0.55 0.00 0.00 56.30 56.25 3bj2 h ASN 98 Cb 1.87 0.00 -0.06 0.00 0.05 0.00 0.00 38.32 40.18 3bj2 h ASN 98 CO -0.00 0.50 0.31 -0.26 -1.65 0.00 0.00 177.43 176.33 3bj2 h PHE 99 N 0.00 0.57 -0.17 1.19 0.04 -1.54 -1.92 116.94 115.11 3bj2 h PHE 99 Ca -0.01 0.03 -0.02 0.00 2.80 0.00 0.00 57.97 60.77 3bj2 h PHE 99 Cb 1.32 -0.16 -0.01 0.00 2.20 0.00 0.00 35.95 39.29 3bj2 h PHE 99 CO 0.00 0.24 -0.00 -0.22 -0.60 0.00 0.00 178.31 177.73 3bj2 h LYS 100 N 0.57 0.25 -0.15 1.51 3.64 -1.71 -2.75 116.57 117.93 3bj2 h LYS 100 Ca 0.29 -0.03 -0.07 0.00 -1.27 0.00 0.00 60.65 59.57 3bj2 h LYS 100 Cb 0.24 -0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 32.02 3bj2 h LYS 100 CO -0.21 0.27 -0.18 0.82 -2.27 0.00 0.00 179.45 177.88 3bj2 h ILE 101 N 0.24 1.35 -0.70 2.00 2.04 -1.51 -2.51 117.51 118.42 3bj2 h ILE 101 Ca 0.06 -1.36 0.02 0.00 1.00 0.00 0.00 64.86 64.58 3bj2 h ILE 101 Cb 0.17 1.90 -0.04 0.00 -0.74 0.00 0.00 36.82 38.11 3bj2 h ILE 101 CO 0.00 0.40 0.45 0.25 0.00 0.00 0.00 178.15 179.26 3bj2 h LEU 102 N 0.01 0.77 0.01 1.44 5.85 -1.33 -2.05 115.31 120.01 3bj2 h LEU 102 Ca 0.02 -0.01 0.03 0.00 0.84 0.00 0.00 57.88 58.76 3bj2 h LEU 102 Cb 0.72 -0.18 -0.04 0.00 0.37 0.00 0.00 40.66 41.53 3bj2 h LEU 102 CO 0.04 0.54 -0.21 0.28 -0.34 0.00 0.00 178.44 178.76 3bj2 h SER 103 N 0.91 -0.62 -0.57 1.25 0.02 -1.47 -1.01 113.55 112.07 3bj2 h SER 103 Ca 0.27 0.09 0.06 0.00 -0.84 0.00 0.00 61.79 61.36 3bj2 h SER 103 Cb -0.05 0.26 -0.05 0.00 0.14 0.00 0.00 62.40 62.69 3bj2 h SER 103 CO -0.08 -0.28 0.28 -0.74 -1.14 0.00 0.00 176.83 174.87 3bj2 h HIS 104 N -0.34 0.51 -0.80 3.45 -0.00 -1.31 -1.09 115.15 115.57 3bj2 h HIS 104 Ca 0.06 0.02 0.01 0.00 -0.00 0.00 0.00 60.37 60.46 3bj2 h HIS 104 Cb 0.42 -0.14 -0.04 0.00 -0.00 0.00 0.00 27.41 27.64 3bj2 h HIS 104 CO -0.25 0.23 0.52 0.00 -0.00 0.00 0.00 177.93 178.43 3bj2 h ILE 106 N 1.09 1.26 -0.45 0.00 2.04 -0.90 -0.74 117.51 119.81 3bj2 h ILE 106 Ca 0.29 -0.94 0.04 0.00 1.00 0.00 0.00 64.86 65.26 3bj2 h ILE 106 Cb -0.11 1.35 -0.04 0.00 -0.74 0.00 0.00 36.82 37.28 3bj2 h ILE 106 CO -0.06 0.30 0.22 -0.07 0.00 0.00 0.00 178.15 178.53 3bj2 h LEU 107 N 0.24 0.30 -0.49 1.44 3.38 -0.62 -0.74 115.31 118.83 3bj2 h LEU 107 Ca 0.07 0.03 0.01 0.00 0.09 0.00 0.00 57.88 58.08 3bj2 h LEU 107 Cb 0.44 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.13 3bj2 h LEU 107 CO 0.02 0.22 0.32 0.58 0.09 0.00 0.00 178.44 179.66 3bj2 h VAL 108 N 0.43 1.12 -0.43 1.22 2.07 -0.47 -0.26 116.25 119.92 3bj2 h VAL 108 Ca 0.20 -0.23 -0.02 0.00 0.82 0.00 0.00 66.70 67.47 3bj2 h VAL 108 Cb 0.12 0.40 -0.02 0.00 -1.52 0.00 0.00 31.29 30.27 3bj2 h VAL 108 CO -0.15 0.12 0.20 -0.61 0.02 0.00 0.00 177.57 177.15 3bj2 h GLN 109 N 0.66 0.63 -0.64 1.57 5.75 -0.87 -1.88 115.11 120.33 3bj2 h GLN 109 Ca 0.18 -0.10 -0.07 0.00 -0.15 0.00 0.00 58.65 58.52 3bj2 h GLN 109 Cb -0.07 -0.11 -0.03 0.00 1.07 0.00 0.00 27.48 28.34 3bj2 h GLN 109 CO -0.04 0.55 0.14 -0.07 -2.65 0.00 0.00 178.83 176.76 3bj2 h LEU 110 N 0.56 0.97 -1.13 -2.39 3.38 -0.85 -2.61 115.31 113.23 3bj2 h LEU 110 Ca 0.15 -0.20 0.03 0.00 0.09 0.00 0.00 57.88 57.94 3bj2 h LEU 110 Cb 0.13 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 40.58 3bj2 h LEU 110 CO -0.02 0.95 0.59 0.00 0.09 0.00 0.00 178.44 180.05 3bj2 h ALA 111 N 1.17 1.41 0.00 1.53 0.00 -0.74 0.21 119.26 122.85 3bj2 h ALA 111 Ca 0.20 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 55.03 3bj2 h ALA 111 Cb 0.37 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 3bj2 h ALA 111 CO 0.00 0.51 -0.15 -0.39 0.00 0.00 0.00 179.25 179.22 3bj2 h VAL 112 N 1.15 0.90 0.00 0.00 -1.51 -0.95 -3.14 116.25 112.69 3bj2 h VAL 112 Ca 0.35 -0.57 -0.33 0.00 -1.23 0.00 0.00 66.70 64.91 3bj2 h VAL 112 Cb -0.03 1.33 -0.06 0.00 -2.13 0.00 0.00 31.29 30.40 3bj2 h VAL 112 CO -0.10 0.15 -2.24 1.17 -1.23 0.00 0.00 177.57 175.33 3bj2 n LYS 113 N -4.04 1.03 -2.71 5.19 4.81 -0.90 -4.71 118.16 116.82 3bj2 n LYS 113 Ca -0.02 0.00 -0.23 0.00 -0.87 0.00 0.00 58.31 57.19 3bj2 n LYS 113 Cb 0.24 -1.46 -0.01 0.00 0.02 0.00 0.00 35.03 33.82 3bj2 n LYS 113 CO 0.00 0.00 0.00 1.19 1.17 0.00 0.00 177.40 179.76 3bj2 n PHE 114 N -2.70 2.79 0.01 5.64 3.72 0.69 -4.93 117.46 122.68 3bj2 n PHE 114 Ca -0.30 -3.35 0.07 0.00 -0.05 0.00 0.00 57.45 53.82 3bj2 n PHE 114 Cb 1.07 -0.28 0.48 0.00 -0.94 0.00 0.00 39.48 39.81 3bj2 n PHE 114 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 3bj2 h PRO 115 N 2.81 0.43 0.00 -1.08 0.13 -1.75 -0.90 132.00 131.64 3bj2 h PRO 115 Ca 0.16 -0.03 -0.02 0.00 -0.87 0.00 0.00 66.00 65.24 3bj2 h PRO 115 Cb 0.87 -0.10 -0.00 0.00 0.13 0.00 0.00 31.00 31.90 3bj2 h PRO 115 CO 0.74 0.28 -0.11 0.87 -0.23 0.00 0.00 178.00 179.55 3bj2 h LYS 116 N 0.44 0.00 0.00 0.86 1.57 -1.91 -2.41 116.57 115.12 3bj2 h LYS 116 Ca 0.17 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.95 3bj2 h LYS 116 Cb 0.14 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.45 3bj2 h LYS 116 CO -0.04 0.11 0.00 -0.25 -0.57 0.00 0.00 179.45 178.70 3bj2 n ASP 117 N -3.38 0.00 -3.24 0.86 10.43 -0.34 -4.27 116.55 116.61 3bj2 n ASP 117 Ca -0.01 0.46 -0.39 0.00 2.57 0.00 0.00 54.79 57.42 3bj2 n ASP 117 Cb 0.29 -0.49 0.01 0.00 1.84 0.00 0.00 41.12 42.78 3bj2 n ASP 117 CO 0.00 0.00 0.00 0.49 -1.07 0.00 0.00 177.20 176.62 3bj2 n PHE 118 N -1.49 2.68 -1.26 1.24 3.01 -0.91 -4.65 117.46 116.09 3bj2 n PHE 118 Ca 0.07 -2.44 -0.31 0.00 1.01 0.00 0.00 57.45 55.78 3bj2 n PHE 118 Cb 0.32 -1.30 0.10 0.00 -0.01 0.00 0.00 39.48 38.59 3bj2 n PHE 118 CO 0.00 0.00 0.00 0.95 1.01 0.00 0.00 176.76 178.72 3bj2 s THR 119 N -3.92 3.22 0.24 4.37 -4.23 -1.26 -4.79 115.64 109.27 3bj2 s THR 119 Ca 0.48 0.40 -0.06 0.00 -1.18 0.00 0.00 61.69 61.32 3bj2 s THR 119 Cb 0.30 -2.89 0.24 0.00 1.34 0.00 0.00 72.50 71.48 3bj2 s THR 119 CO -0.23 -0.52 1.91 -0.65 -0.54 0.00 0.00 174.62 174.58 3bj2 h PRO 120 N -1.20 1.20 -0.35 3.99 0.11 -1.99 -0.95 132.00 132.81 3bj2 h PRO 120 Ca -0.45 -0.07 -0.11 0.00 0.11 0.00 0.00 66.00 65.48 3bj2 h PRO 120 Cb 1.24 -0.27 -0.01 0.00 0.11 0.00 0.00 31.00 32.07 3bj2 h PRO 120 CO 0.52 0.79 -0.24 0.93 -0.21 0.00 0.00 178.00 179.79 3bj2 h GLU 121 N 1.24 0.71 -0.15 1.05 5.08 -1.98 -1.30 114.58 119.23 3bj2 h GLU 121 Ca 0.36 -0.29 -0.02 0.00 -1.00 0.00 0.00 59.36 58.42 3bj2 h GLU 121 Cb -0.07 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 3bj2 h GLU 121 CO -0.10 0.88 0.02 0.28 -1.00 0.00 0.00 179.01 179.09 3bj2 h VAL 122 N 0.62 1.23 -0.84 3.13 2.07 -1.83 -2.71 116.25 117.91 3bj2 h VAL 122 Ca 0.08 -0.75 0.15 0.00 0.82 0.00 0.00 66.70 67.00 3bj2 h VAL 122 Cb 0.74 1.44 -0.10 0.00 -1.52 0.00 0.00 31.29 31.85 3bj2 h VAL 122 CO 0.06 0.22 0.42 -0.74 0.02 0.00 0.00 177.57 177.55 3bj2 h HIS 123 N 0.02 0.73 -0.64 1.57 -0.00 -1.11 -1.27 115.15 114.47 3bj2 h HIS 123 Ca 0.04 0.03 0.06 0.00 -0.00 0.00 0.00 60.37 60.51 3bj2 h HIS 123 Cb 0.32 -0.20 -0.05 0.00 -0.00 0.00 0.00 27.41 27.48 3bj2 h HIS 123 CO 0.02 0.16 0.34 1.25 -0.00 0.00 0.00 177.93 179.70 3bj2 h LEU 124 N 0.59 0.49 -0.38 0.26 5.85 -1.19 -0.56 115.31 120.37 3bj2 h LEU 124 Ca 0.46 0.03 -0.07 0.00 0.84 0.00 0.00 57.88 59.15 3bj2 h LEU 124 Cb 0.68 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.63 3bj2 h LEU 124 CO -0.38 0.32 -0.05 0.28 -0.34 0.00 0.00 178.44 178.28 3bj2 h SER 125 N 0.63 0.70 -0.74 1.25 0.02 -0.93 -2.09 113.55 112.40 3bj2 h SER 125 Ca 0.29 -0.34 -0.03 0.00 -0.84 0.00 0.00 61.79 60.87 3bj2 h SER 125 Cb 0.20 -0.19 -0.03 0.00 0.14 0.00 0.00 62.40 62.52 3bj2 h SER 125 CO -0.19 0.87 0.34 1.88 -1.14 0.00 0.00 176.83 178.59 3bj2 h TYR 126 N 0.52 1.08 -0.46 3.45 0.05 -1.16 -1.76 116.97 118.69 3bj2 h TYR 126 Ca 0.10 -0.06 -0.13 0.00 0.05 0.00 0.00 58.73 58.69 3bj2 h TYR 126 Cb 0.54 -0.33 -0.01 0.00 1.01 0.00 0.00 36.73 37.93 3bj2 h TYR 126 CO 0.04 0.81 -0.21 0.22 -1.05 0.00 0.00 178.16 177.97 3bj2 h ASP 127 N 1.04 0.96 -0.68 3.88 3.58 -0.99 -1.08 116.42 123.13 3bj2 h ASP 127 Ca 0.25 -0.36 -0.06 0.00 0.42 0.00 0.00 57.03 57.29 3bj2 h ASP 127 Cb 0.15 -0.26 -0.03 0.00 1.72 0.00 0.00 39.33 40.90 3bj2 h ASP 127 CO -0.03 1.13 0.20 0.11 -2.88 0.00 0.00 179.24 177.77 3bj2 h LYS 128 N 0.81 1.07 0.17 0.28 1.57 -1.16 -0.32 116.57 118.99 3bj2 h LYS 128 Ca 0.11 -0.24 0.01 0.00 -1.87 0.00 0.00 60.65 58.66 3bj2 h LYS 128 Cb 0.77 -0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.90 3bj2 h LYS 128 CO 0.06 0.93 -0.29 0.35 -0.57 0.00 0.00 179.45 179.94 3bj2 h PHE 129 N 1.00 -0.77 -0.12 -1.35 3.57 -1.12 -1.41 116.94 116.74 3bj2 h PHE 129 Ca 0.22 0.01 -0.08 0.00 3.53 0.00 0.00 57.97 61.65 3bj2 h PHE 129 Cb 0.32 0.32 -0.01 0.00 2.79 0.00 0.00 35.95 39.37 3bj2 h PHE 129 CO 0.02 -0.40 -0.29 0.74 -2.23 0.00 0.00 178.31 176.16 3bj2 h PHE 130 N -0.53 0.24 -0.50 0.41 0.04 -1.04 0.78 116.94 116.35 3bj2 h PHE 130 Ca 0.02 -0.05 -0.08 0.00 2.80 0.00 0.00 57.97 60.67 3bj2 h PHE 130 Cb 0.54 -0.06 -0.02 0.00 2.20 0.00 0.00 35.95 38.61 3bj2 h PHE 130 CO -0.24 0.49 0.02 1.03 -0.60 0.00 0.00 178.31 179.01 3bj2 h SER 131 N 0.20 0.85 -0.76 2.17 0.87 -0.98 -1.79 113.55 114.10 3bj2 h SER 131 Ca 0.03 -0.30 -0.05 0.00 -1.23 0.00 0.00 61.79 60.24 3bj2 h SER 131 Cb 0.62 -0.23 -0.03 0.00 -0.44 0.00 0.00 62.40 62.32 3bj2 h SER 131 CO 0.04 0.94 0.28 0.00 -0.53 0.00 0.00 176.83 177.56 3bj2 h ALA 132 N 0.94 1.04 0.03 6.23 0.00 -0.58 -1.24 119.26 125.68 3bj2 h ALA 132 Ca 0.14 -0.21 0.01 0.00 0.00 0.00 0.00 54.91 54.85 3bj2 h ALA 132 Cb 0.49 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 3bj2 h ALA 132 CO 0.02 0.66 -0.06 0.28 0.00 0.00 0.00 179.25 180.15 3bj2 h VAL 133 N 1.12 0.85 -0.59 0.00 2.07 -0.73 -1.17 116.25 117.79 3bj2 h VAL 133 Ca 0.25 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.77 3bj2 h VAL 133 Cb 0.25 0.85 -0.03 0.00 -1.52 0.00 0.00 31.29 30.84 3bj2 h VAL 133 CO -0.02 0.00 0.38 0.00 0.02 0.00 0.00 177.57 177.96 3bj2 h ALA 134 N 0.84 0.75 -0.80 1.67 0.00 -1.23 -0.25 119.26 120.25 3bj2 h ALA 134 Ca 0.02 -0.05 0.02 0.00 0.00 0.00 0.00 54.91 54.90 3bj2 h ALA 134 Cb 0.14 -0.24 -0.05 0.00 0.00 0.00 0.00 17.79 17.64 3bj2 h ALA 134 CO -0.04 0.20 0.51 0.00 0.00 0.00 0.00 179.25 179.92 3bj2 h ARG 135 N 0.80 0.99 -0.77 0.00 3.08 -1.11 -1.46 114.38 115.92 3bj2 h ARG 135 Ca 0.22 -0.06 -0.03 0.00 0.07 0.00 0.00 59.98 60.18 3bj2 h ARG 135 Cb -0.07 -0.22 -0.04 0.00 0.08 0.00 0.00 29.97 29.72 3bj2 h ARG 135 CO -0.05 0.65 0.37 0.00 -1.07 0.00 0.00 179.97 179.88 3bj2 h ALA 136 N 1.32 0.99 0.00 0.04 0.00 -0.80 -2.11 119.26 118.70 3bj2 h ALA 136 Ca 0.31 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 55.02 3bj2 h ALA 136 Cb -0.03 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.45 3bj2 h ALA 136 CO -0.10 0.56 -0.20 -0.07 0.00 0.00 0.00 179.25 179.43 3bj2 h LEU 137 N 1.08 0.00 0.00 0.00 3.38 -0.87 -3.01 115.31 115.90 3bj2 h LEU 137 Ca 0.26 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.23 3bj2 h LEU 137 Cb 0.12 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.87 3bj2 h LEU 137 CO -0.03 0.20 -0.21 0.00 0.09 0.00 0.00 178.44 178.49 3bj2 n ALA 138 N -2.20 2.66 -0.27 1.53 0.00 -0.57 -4.41 120.51 117.25 3bj2 n ALA 138 Ca 0.00 -0.15 0.05 0.00 0.00 0.00 0.00 53.44 53.34 3bj2 n ALA 138 Cb 0.43 -1.35 0.19 0.00 0.00 0.00 0.00 19.45 18.72 3bj2 n ALA 138 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3bj2 h GLU 139 N 0.00 0.55 -0.22 0.00 4.39 -1.25 -2.83 114.58 115.21 3bj2 h GLU 139 Ca 0.00 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.67 3bj2 h GLU 139 Cb 0.61 -0.12 0.00 0.00 -0.10 0.00 0.00 28.75 29.13 3bj2 h GLU 139 CO 0.00 0.37 0.00 1.63 -1.16 0.00 0.00 179.01 179.85 3bj2 n LYS 140 N -4.90 1.60 -0.08 2.33 4.76 -1.26 -4.21 118.16 116.39 3bj2 n LYS 140 Ca 0.15 -0.92 -0.06 0.00 -2.87 0.00 0.00 58.31 54.61 3bj2 n LYS 140 Cb 0.39 -1.26 0.13 0.00 -1.84 0.00 0.00 35.03 32.45 3bj2 n LYS 140 CO 0.00 0.00 0.00 1.88 -1.37 0.00 0.00 177.40 177.91 3bj2 h TYR 141 N 1.59 0.81 0.00 2.13 -1.99 -1.81 -3.48 116.97 114.22 3bj2 h TYR 141 Ca 0.00 -0.16 0.00 0.00 2.00 0.00 0.00 58.73 60.57 3bj2 h TYR 141 Cb 0.36 -0.21 0.00 0.00 2.00 0.00 0.00 36.73 38.88 3bj2 h TYR 141 CO 0.15 0.84 0.00 2.89 -0.00 0.00 0.00 178.16 182.04