#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wa8 h GLU 2 N 0.00 -0.33 -4.12 0.00 4.11 -2.07 -3.47 114.58 108.71 1wa8 h GLU 2 Ca 0.00 0.02 -0.11 0.00 0.07 0.00 0.00 59.36 59.34 1wa8 h GLU 2 Cb 0.00 0.07 -0.15 0.00 0.50 0.00 0.00 28.75 29.18 1wa8 h GLU 2 CO 0.00 0.02 -0.58 -1.64 0.07 0.00 0.00 179.01 176.88 1wa8 s MET 3 N -4.37 0.72 -0.11 1.06 -1.94 -1.26 -5.05 119.30 108.35 1wa8 s MET 3 Ca -0.14 -1.16 0.20 0.00 -1.71 0.00 0.00 55.69 52.88 1wa8 s MET 3 Cb 0.02 0.26 -0.29 0.00 2.01 0.00 0.00 34.83 36.82 1wa8 s MET 3 CO 0.54 -0.18 0.28 0.36 -0.01 0.00 0.00 175.02 176.01 1wa8 n LYS 4 N 0.04 0.67 0.00 2.03 2.85 -1.26 -4.23 118.16 118.26 1wa8 n LYS 4 Ca -0.13 -0.10 0.10 0.00 -1.05 0.00 0.00 58.31 57.12 1wa8 n LYS 4 Cb 0.62 -1.52 -0.03 0.00 -0.65 0.00 0.00 35.03 33.44 1wa8 n LYS 4 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 177.40 177.60 1wa8 n THR 5 N -2.51 0.00 -1.31 0.58 -2.24 -1.26 -4.74 114.28 102.80 1wa8 n THR 5 Ca -0.19 -0.23 -0.43 0.00 -2.27 0.00 0.00 64.05 60.93 1wa8 n THR 5 Cb 0.87 1.18 -0.01 0.00 -2.10 0.00 0.00 70.33 70.26 1wa8 n THR 5 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1wa8 n ASP 6 N -0.40 -2.06 0.26 3.42 2.03 -1.26 -4.65 116.55 113.89 1wa8 n ASP 6 Ca 0.07 0.93 0.13 0.00 0.52 0.00 0.00 54.79 56.44 1wa8 n ASP 6 Cb 0.40 -0.89 0.67 0.00 -0.72 0.00 0.00 41.12 40.58 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1wa8 h ALA 7 N 0.62 1.14 -0.02 -1.67 0.00 -1.95 -0.26 119.26 117.12 1wa8 h ALA 7 Ca -0.32 -0.12 -0.07 0.00 0.00 0.00 0.00 54.91 54.40 1wa8 h ALA 7 Cb 1.40 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.18 1wa8 h ALA 7 CO 0.50 0.16 -0.27 0.00 0.00 0.00 0.00 179.25 179.64 1wa8 h ALA 8 N 1.87 0.06 -0.11 0.00 0.00 -1.90 -0.38 119.26 118.80 1wa8 h ALA 8 Ca -0.00 -0.45 -0.07 0.00 0.00 0.00 0.00 54.91 54.39 1wa8 h ALA 8 Cb 0.47 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1wa8 h ALA 8 CO 0.02 0.10 -0.27 0.00 0.00 0.00 0.00 179.25 179.10 1wa8 h THR 9 N -0.38 1.24 0.17 0.00 1.03 -1.80 0.22 112.91 113.39 1wa8 h THR 9 Ca -0.03 -1.12 -0.01 0.00 -0.01 0.00 0.00 66.41 65.24 1wa8 h THR 9 Cb 0.97 1.45 0.00 0.00 -1.07 0.00 0.00 68.15 69.51 1wa8 h THR 9 CO 0.05 0.34 -0.08 -0.07 -0.01 0.00 0.00 175.52 175.75 1wa8 h LEU 10 N 0.19 -0.20 -2.12 0.00 3.38 -1.06 -2.93 115.31 112.57 1wa8 h LEU 10 Ca 0.03 -0.34 0.04 0.00 0.09 0.00 0.00 57.88 57.70 1wa8 h LEU 10 Cb 0.58 0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.37 1wa8 h LEU 10 CO 0.04 0.32 0.11 0.00 0.09 0.00 0.00 178.44 179.01 1wa8 h ALA 11 N -0.24 1.98 -0.77 1.53 0.00 -0.97 2.64 119.26 123.44 1wa8 h ALA 11 Ca -0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 1wa8 h ALA 11 Cb 0.52 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.29 1wa8 h ALA 11 CO 0.04 -0.19 0.39 0.37 0.00 0.00 0.00 179.25 179.87 1wa8 h GLN 12 N 0.00 1.09 0.04 0.00 4.15 -0.85 -0.42 115.11 119.12 1wa8 h GLN 12 Ca 0.07 -0.14 -0.36 0.00 0.77 0.00 0.00 58.65 58.98 1wa8 h GLN 12 Cb 0.30 -0.20 -0.05 0.00 0.21 0.00 0.00 27.48 27.73 1wa8 h GLN 12 CO -0.00 0.83 -2.20 0.39 -1.93 0.00 0.00 178.83 175.92 1wa8 n GLU 13 N -4.41 0.69 0.12 1.69 4.71 -0.10 -4.13 120.64 119.21 1wa8 n GLU 13 Ca 0.07 0.18 -0.13 0.00 -0.01 0.00 0.00 57.16 57.26 1wa8 n GLU 13 Cb 0.11 -1.62 -0.06 0.00 -1.01 0.00 0.00 31.44 28.87 1wa8 n GLU 13 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1wa8 h ALA 14 N 0.37 -0.52 -1.02 0.62 0.00 0.45 0.52 119.26 119.68 1wa8 h ALA 14 Ca -0.48 -0.05 0.27 0.00 0.00 0.00 0.00 54.91 54.65 1wa8 h ALA 14 Cb 2.02 0.48 -0.07 0.00 0.00 0.00 0.00 17.79 20.22 1wa8 h ALA 14 CO 0.01 -0.84 0.69 0.78 0.00 0.00 0.00 179.25 179.89 1wa8 h GLY 15 N -0.53 0.66 1.54 0.00 0.00 -1.25 0.67 103.07 104.16 1wa8 h GLY 15 Ca 0.03 -0.12 -0.27 0.00 0.00 0.00 0.00 47.33 46.97 1wa8 h GLY 15 CO -0.16 -0.06 -1.20 3.43 0.00 0.00 0.00 176.54 178.56 1wa8 h ASN 16 N 0.23 0.53 0.49 0.19 4.21 -1.24 -3.32 115.58 116.68 1wa8 h ASN 16 Ca 0.53 -0.52 -0.02 0.00 1.21 0.00 0.00 56.30 57.49 1wa8 h ASN 16 Cb 1.65 -0.17 0.00 0.00 -1.12 0.00 0.00 38.32 38.69 1wa8 h ASN 16 CO -0.16 1.38 -0.24 0.15 -1.29 0.00 0.00 177.43 177.28 1wa8 h PHE 17 N 0.13 -0.61 -1.11 1.19 3.57 0.52 -2.71 116.94 117.92 1wa8 h PHE 17 Ca -0.14 -0.01 0.44 0.00 3.53 0.00 0.00 57.97 61.78 1wa8 h PHE 17 Cb 1.89 0.20 -0.17 0.00 2.79 0.00 0.00 35.95 40.67 1wa8 h PHE 17 CO 0.07 -0.32 0.64 0.39 -2.23 0.00 0.00 178.31 176.87 1wa8 n GLU 18 N -5.32 -0.05 -0.15 1.11 1.02 0.45 0.31 120.64 118.01 1wa8 n GLU 18 Ca -0.11 1.34 -0.08 0.00 -0.02 0.00 0.00 57.16 58.29 1wa8 n GLU 18 Cb 0.30 -2.47 0.07 0.00 -0.02 0.00 0.00 31.44 29.32 1wa8 n GLU 18 CO 0.00 0.00 0.00 -0.09 1.18 0.00 0.00 177.13 178.22 1wa8 h ARG 19 N 0.00 0.93 -0.17 3.49 2.43 -1.58 0.11 114.38 119.57 1wa8 h ARG 19 Ca 0.86 -0.31 -0.04 0.00 -0.81 0.00 0.00 59.98 59.68 1wa8 h ARG 19 Cb 2.42 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 31.89 1wa8 h ARG 19 CO -0.68 0.96 -0.04 0.82 -1.51 0.00 0.00 179.97 179.52 1wa8 h ILE 20 N 0.84 1.29 -0.16 1.20 2.04 0.51 0.15 117.51 123.38 1wa8 h ILE 20 Ca 0.14 -1.01 0.00 0.00 1.00 0.00 0.00 64.86 64.99 1wa8 h ILE 20 Cb 0.60 1.60 -0.01 0.00 -0.74 0.00 0.00 36.82 38.27 1wa8 h ILE 20 CO 0.04 0.30 0.11 -1.28 0.00 0.00 0.00 178.15 177.32 1wa8 h SER 21 N 0.05 0.19 0.58 1.72 0.87 -0.62 0.53 113.55 116.87 1wa8 h SER 21 Ca 0.04 -0.02 -0.03 0.00 -1.23 0.00 0.00 61.79 60.56 1wa8 h SER 21 Cb 0.48 -0.05 0.01 0.00 -0.44 0.00 0.00 62.40 62.40 1wa8 h SER 21 CO 0.02 0.15 -0.28 1.23 -0.53 0.00 0.00 176.83 177.42 1wa8 h GLY 22 N 0.21 -0.81 0.56 5.77 0.00 -0.74 -0.16 103.07 107.90 1wa8 h GLY 22 Ca 0.06 0.30 0.01 0.00 0.00 0.00 0.00 47.33 47.70 1wa8 h GLY 22 CO -0.01 -0.29 -0.31 -0.55 0.00 0.00 0.00 176.54 175.37 1wa8 h ASP 23 N -0.81 -0.86 -1.05 0.19 5.19 -0.61 0.55 116.42 119.02 1wa8 h ASP 23 Ca -0.08 0.09 0.27 0.00 -0.62 0.00 0.00 57.03 56.69 1wa8 h ASP 23 Cb 0.61 0.31 -0.11 0.00 0.18 0.00 0.00 39.33 40.32 1wa8 h ASP 23 CO 0.13 -0.42 0.66 0.25 -3.12 0.00 0.00 179.24 176.74 1wa8 h LEU 24 N -0.59 0.50 -0.38 1.55 5.85 0.12 1.23 115.31 123.60 1wa8 h LEU 24 Ca 0.01 0.11 -0.19 0.00 0.84 0.00 0.00 57.88 58.65 1wa8 h LEU 24 Cb 0.57 0.03 -0.00 0.00 0.37 0.00 0.00 40.66 41.63 1wa8 h LEU 24 CO -0.12 0.06 -0.76 0.50 -0.34 0.00 0.00 178.44 177.78 1wa8 h LYS 25 N 0.42 0.38 -0.34 1.25 3.64 0.69 -1.68 116.57 120.93 1wa8 h LYS 25 Ca 0.63 -0.32 0.00 0.00 -1.27 0.00 0.00 60.65 59.69 1wa8 h LYS 25 Cb 1.51 0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 33.38 1wa8 h LYS 25 CO -0.37 0.97 0.21 1.15 -2.27 0.00 0.00 179.45 179.14 1wa8 h THR 26 N 0.25 1.10 -0.16 1.00 2.02 0.66 0.92 112.91 118.71 1wa8 h THR 26 Ca -0.04 -0.23 -0.04 0.00 0.77 0.00 0.00 66.41 66.88 1wa8 h THR 26 Cb 1.34 0.65 -0.00 0.00 -1.74 0.00 0.00 68.15 68.40 1wa8 h THR 26 CO 0.13 0.10 -0.06 1.56 0.37 0.00 0.00 175.52 177.62 1wa8 h GLN 27 N 0.44 0.32 -0.47 6.66 7.50 -0.89 0.87 115.11 129.55 1wa8 h GLN 27 Ca 0.12 -0.13 0.08 0.00 0.50 0.00 0.00 58.65 59.22 1wa8 h GLN 27 Cb -0.01 -0.01 -0.07 0.00 0.05 0.00 0.00 27.48 27.43 1wa8 h GLN 27 CO -0.02 0.62 0.04 0.82 -1.50 0.00 0.00 178.83 178.79 1wa8 h ILE 28 N 0.00 0.69 -0.52 2.54 2.04 -1.11 0.35 117.51 121.49 1wa8 h ILE 28 Ca 0.04 -0.06 -0.06 0.00 1.00 0.00 0.00 64.86 65.78 1wa8 h ILE 28 Cb 0.52 0.51 -0.02 0.00 -0.74 0.00 0.00 36.82 37.08 1wa8 h ILE 28 CO 0.02 0.03 0.09 -0.78 0.00 0.00 0.00 178.15 177.51 1wa8 h ASP 29 N 0.16 0.82 -0.21 1.72 3.58 -0.74 -0.42 116.42 121.35 1wa8 h ASP 29 Ca 0.23 -0.26 0.05 0.00 0.42 0.00 0.00 57.03 57.47 1wa8 h ASP 29 Cb 0.33 -0.22 -0.05 0.00 1.72 0.00 0.00 39.33 41.11 1wa8 h ASP 29 CO -0.35 0.87 -0.09 1.56 -2.88 0.00 0.00 179.24 178.35 1wa8 h GLN 30 N 0.74 -0.07 0.57 0.28 4.20 0.82 0.20 115.11 121.86 1wa8 h GLN 30 Ca 0.16 0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.84 1wa8 h GLN 30 Cb 0.40 0.02 0.01 0.00 0.30 0.00 0.00 27.48 28.20 1wa8 h GLN 30 CO 0.01 -0.04 -0.27 0.28 -0.67 0.00 0.00 178.83 178.13 1wa8 h VAL 31 N -0.07 0.43 -0.91 -0.54 2.07 -0.22 1.05 116.25 118.06 1wa8 h VAL 31 Ca 0.11 -0.08 0.25 0.00 0.82 0.00 0.00 66.70 67.80 1wa8 h VAL 31 Cb 0.23 0.46 -0.14 0.00 -1.52 0.00 0.00 31.29 30.33 1wa8 h VAL 31 CO -0.25 0.01 0.36 -0.33 0.02 0.00 0.00 177.57 177.38 1wa8 h GLU 32 N -0.82 0.30 0.14 1.57 5.08 -0.74 2.03 114.58 122.13 1wa8 h GLU 32 Ca -0.08 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.26 1wa8 h GLU 32 Cb 0.61 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.79 1wa8 h GLU 32 CO 0.13 0.20 -0.07 0.77 -1.00 0.00 0.00 179.01 179.04 1wa8 h SER 33 N 0.31 -0.15 -0.96 1.42 0.02 -0.21 -3.20 113.55 110.76 1wa8 h SER 33 Ca 0.59 -0.39 0.13 0.00 -0.84 0.00 0.00 61.79 61.29 1wa8 h SER 33 Cb 1.21 0.04 -0.09 0.00 0.14 0.00 0.00 62.40 63.70 1wa8 h SER 33 CO -0.60 0.43 0.59 0.74 -1.14 0.00 0.00 176.83 176.85 1wa8 h THR 34 N -0.87 0.86 -0.87 -2.27 2.02 0.25 0.25 112.91 112.28 1wa8 h THR 34 Ca -0.02 -0.31 0.19 0.00 0.77 0.00 0.00 66.41 67.05 1wa8 h THR 34 Cb 0.53 -0.11 -0.06 0.00 -1.74 0.00 0.00 68.15 66.77 1wa8 h THR 34 CO 0.03 0.16 0.58 0.00 0.37 0.00 0.00 175.52 176.66 1wa8 h ALA 35 N 1.55 2.19 -0.76 6.16 0.00 0.31 -0.82 119.26 127.90 1wa8 h ALA 35 Ca 0.49 0.01 0.15 0.00 0.00 0.00 0.00 54.91 55.57 1wa8 h ALA 35 Cb 0.56 -0.03 -0.14 0.00 0.00 0.00 0.00 17.79 18.17 1wa8 h ALA 35 CO -0.29 -0.46 -0.20 0.78 0.00 0.00 0.00 179.25 179.07 1wa8 h GLY 36 N 0.41 0.50 2.00 0.00 0.00 -0.48 1.68 103.07 107.18 1wa8 h GLY 36 Ca 0.45 0.27 -0.03 0.00 0.00 0.00 0.00 47.33 48.01 1wa8 h GLY 36 CO -0.16 -0.28 -0.16 1.76 0.00 0.00 0.00 176.54 177.70 1wa8 h SER 37 N -0.01 0.00 0.04 0.19 0.02 -1.26 0.22 113.55 112.75 1wa8 h SER 37 Ca 0.36 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.31 1wa8 h SER 37 Cb 0.56 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.10 1wa8 h SER 37 CO -0.78 0.16 -0.02 -0.07 -1.14 0.00 0.00 176.83 174.97 1wa8 h LEU 38 N 0.00 -0.05 -2.07 5.07 -0.00 0.22 -3.17 115.31 115.31 1wa8 h LEU 38 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.88 1wa8 h LEU 38 Cb 0.40 0.01 0.00 0.00 -0.00 0.00 0.00 40.66 41.07 1wa8 h LEU 38 CO 0.02 0.08 0.15 1.56 -0.00 0.00 0.00 178.44 180.25 1wa8 h GLN 39 N -0.29 0.00 -0.05 1.13 1.08 0.47 0.79 115.11 118.24 1wa8 h GLN 39 Ca -0.01 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.19 1wa8 h GLN 39 Cb 0.04 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.47 1wa8 h GLN 39 CO 0.01 0.00 0.00 0.41 -0.95 0.00 0.00 178.83 178.30 1wa8 n GLY 40 N -1.20 -0.33 3.20 3.46 0.00 0.77 -4.68 105.19 106.42 1wa8 n GLY 40 Ca -0.02 -0.32 -0.03 0.00 0.00 0.00 0.00 46.02 45.65 1wa8 n GLY 40 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1wa8 s GLN 41 N -1.94 0.46 0.05 1.61 0.74 0.27 -5.00 119.66 115.86 1wa8 s GLN 41 Ca 0.36 0.96 -0.27 0.00 0.05 0.00 0.00 55.36 56.46 1wa8 s GLN 41 Cb 0.18 0.27 0.09 0.00 1.10 0.00 0.00 33.01 34.65 1wa8 s GLN 41 CO 0.29 -0.48 0.75 -1.58 -0.55 0.00 0.00 175.29 173.73 1wa8 s TRP 42 N 2.73 -0.47 0.00 1.67 0.52 -1.26 -4.76 118.94 117.37 1wa8 s TRP 42 Ca 0.09 0.39 0.00 0.00 0.02 0.00 0.00 56.10 56.60 1wa8 s TRP 42 Cb -0.14 0.53 0.00 0.00 -1.15 0.00 0.00 33.47 32.71 1wa8 s TRP 42 CO -0.17 -0.67 0.00 0.54 0.02 0.00 0.00 176.95 176.66 1wa8 n ARG 43 N -0.12 0.00 -2.69 4.98 5.12 -1.26 -4.89 116.66 117.79 1wa8 n ARG 43 Ca -0.14 0.00 -0.03 0.00 -1.93 0.00 0.00 57.85 55.75 1wa8 n ARG 43 Cb 0.62 0.00 0.12 0.00 -1.16 0.00 0.00 32.46 32.04 1wa8 n ARG 43 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wa8 n GLY 44 N 3.22 1.83 0.79 -0.13 0.00 -1.26 -4.87 105.19 104.77 1wa8 n GLY 44 Ca 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 45.75 1wa8 n GLY 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wa8 n ALA 45 N -1.18 0.00 0.21 4.61 0.00 -1.26 -4.91 120.51 117.98 1wa8 n ALA 45 Ca -0.11 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.42 1wa8 n ALA 45 Cb 0.86 0.00 0.32 0.00 0.00 0.00 0.00 19.45 20.63 1wa8 n ALA 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wa8 h ALA 46 N 0.00 0.92 0.09 0.00 0.00 -1.96 -2.79 119.26 115.53 1wa8 h ALA 46 Ca 0.00 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.69 1wa8 h ALA 46 Cb 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.75 1wa8 h ALA 46 CO 0.00 0.30 -0.05 0.78 0.00 0.00 0.00 179.25 180.28 1wa8 h GLY 47 N 2.75 -0.13 0.41 0.00 0.00 -1.89 0.14 103.07 104.35 1wa8 h GLY 47 Ca -0.00 0.05 0.20 0.00 0.00 0.00 0.00 47.33 47.57 1wa8 h GLY 47 CO 0.03 -0.05 0.61 -0.91 0.00 0.00 0.00 176.54 176.22 1wa8 h THR 48 N -0.30 0.40 0.06 4.70 1.35 -1.93 2.73 112.91 119.93 1wa8 h THR 48 Ca -0.01 0.00 -0.10 0.00 -0.55 0.00 0.00 66.41 65.74 1wa8 h THR 48 Cb 0.10 0.54 0.01 0.00 -1.73 0.00 0.00 68.15 67.07 1wa8 h THR 48 CO 0.02 0.00 -0.44 0.00 -0.25 0.00 0.00 175.52 174.85 1wa8 h ALA 49 N 1.42 -0.03 0.08 6.62 0.00 -1.53 -3.00 119.26 122.82 1wa8 h ALA 49 Ca 0.32 -0.58 -0.00 0.00 0.00 0.00 0.00 54.91 54.65 1wa8 h ALA 49 Cb 1.53 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.37 1wa8 h ALA 49 CO -0.00 0.20 -0.04 0.00 0.00 0.00 0.00 179.25 179.41 1wa8 h ALA 50 N 0.11 -0.16 -1.42 0.00 0.00 0.24 -1.32 119.26 116.71 1wa8 h ALA 50 Ca -0.07 -0.02 0.49 0.00 0.00 0.00 0.00 54.91 55.30 1wa8 h ALA 50 Cb 1.29 0.04 -0.14 0.00 0.00 0.00 0.00 17.79 18.99 1wa8 h ALA 50 CO 0.08 -0.15 0.92 0.94 0.00 0.00 0.00 179.25 181.04 1wa8 n GLN 51 N -3.86 -0.03 -0.02 0.00 0.00 0.88 0.18 117.38 114.53 1wa8 n GLN 51 Ca -0.01 1.25 -0.16 0.00 -0.00 0.00 0.00 57.00 58.07 1wa8 n GLN 51 Cb 0.04 -2.48 -0.12 0.00 0.00 0.00 0.00 30.24 27.68 1wa8 n GLN 51 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1wa8 h ALA 52 N 1.56 0.01 0.22 1.69 0.00 -1.59 -2.19 119.26 118.96 1wa8 h ALA 52 Ca 0.89 -0.51 0.01 0.00 0.00 0.00 0.00 54.91 55.30 1wa8 h ALA 52 Cb 2.91 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 20.69 1wa8 h ALA 52 CO -0.44 0.12 -0.35 0.00 0.00 0.00 0.00 179.25 178.58 1wa8 h ALA 53 N 0.19 -0.68 -1.00 0.00 0.00 0.32 0.17 119.26 118.25 1wa8 h ALA 53 Ca -0.04 -0.09 0.12 0.00 0.00 0.00 0.00 54.91 54.90 1wa8 h ALA 53 Cb 1.11 0.55 -0.08 0.00 0.00 0.00 0.00 17.79 19.37 1wa8 h ALA 53 CO 0.06 -0.93 0.63 -0.24 0.00 0.00 0.00 179.25 178.77 1wa8 h VAL 54 N -0.65 0.93 0.37 0.00 3.04 -0.13 0.63 116.25 120.44 1wa8 h VAL 54 Ca 0.01 -0.34 -0.00 0.00 -1.01 0.00 0.00 66.70 65.35 1wa8 h VAL 54 Cb 0.64 -0.16 -0.02 0.00 -2.01 0.00 0.00 31.29 29.74 1wa8 h VAL 54 CO -0.14 0.18 -0.33 0.58 -1.01 0.00 0.00 177.57 176.85 1wa8 h VAL 55 N 1.00 0.32 0.13 1.51 2.07 -0.54 1.06 116.25 121.80 1wa8 h VAL 55 Ca 0.49 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 68.00 1wa8 h VAL 55 Cb 0.47 0.32 0.00 0.00 -1.52 0.00 0.00 31.29 30.56 1wa8 h VAL 55 CO -0.25 0.00 -0.06 -0.09 0.02 0.00 0.00 177.57 177.18 1wa8 h ARG 56 N -0.71 -0.17 -0.91 1.57 2.43 0.25 -1.81 114.38 115.04 1wa8 h ARG 56 Ca -0.03 0.01 0.10 0.00 -0.81 0.00 0.00 59.98 59.25 1wa8 h ARG 56 Cb 0.63 0.04 -0.07 0.00 -0.42 0.00 0.00 29.97 30.15 1wa8 h ARG 56 CO -0.04 -0.06 0.58 0.35 -1.51 0.00 0.00 179.97 179.30 1wa8 h PHE 57 N -0.23 0.98 0.77 2.20 3.57 0.42 -1.60 116.94 123.04 1wa8 h PHE 57 Ca -0.02 0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.47 1wa8 h PHE 57 Cb 0.19 -0.32 0.01 0.00 2.79 0.00 0.00 35.95 38.62 1wa8 h PHE 57 CO -0.05 0.44 -0.37 1.96 -2.23 0.00 0.00 178.31 178.07 1wa8 h GLN 58 N 0.90 -0.99 -0.77 1.11 1.08 0.16 0.72 115.11 117.32 1wa8 h GLN 58 Ca 0.42 0.07 0.22 0.00 -1.45 0.00 0.00 58.65 57.91 1wa8 h GLN 58 Cb 0.41 0.23 -0.03 0.00 -0.05 0.00 0.00 27.48 28.04 1wa8 h GLN 58 CO -0.18 -0.66 0.55 0.93 -0.95 0.00 0.00 178.83 178.52 1wa8 h GLU 59 N -1.05 0.01 0.00 1.46 4.39 -0.87 0.92 114.58 119.45 1wa8 h GLU 59 Ca -0.11 -0.00 -0.15 0.00 0.34 0.00 0.00 59.36 59.44 1wa8 h GLU 59 Cb 0.79 -0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.42 1wa8 h GLU 59 CO 0.17 0.01 -0.92 0.00 -1.16 0.00 0.00 179.01 177.11 1wa8 h ALA 60 N 1.62 0.61 0.58 3.43 0.00 -0.63 -3.19 119.26 121.68 1wa8 h ALA 60 Ca 0.36 -0.71 -0.02 0.00 0.00 0.00 0.00 54.91 54.54 1wa8 h ALA 60 Cb 1.44 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 19.25 1wa8 h ALA 60 CO -0.01 0.89 -0.47 0.00 0.00 0.00 0.00 179.25 179.66 1wa8 h ALA 61 N 1.35 -1.10 -0.26 0.00 0.00 0.73 0.22 119.26 120.20 1wa8 h ALA 61 Ca -0.07 -0.20 0.05 0.00 0.00 0.00 0.00 54.91 54.70 1wa8 h ALA 61 Cb 1.55 0.64 -0.05 0.00 0.00 0.00 0.00 17.79 19.94 1wa8 h ALA 61 CO 0.07 -1.15 -0.05 -2.95 0.00 0.00 0.00 179.25 175.17 1wa8 h ASN 62 N -1.02 -0.21 -0.98 0.00 7.08 -1.59 0.43 115.58 119.29 1wa8 h ASN 62 Ca -0.07 0.07 0.22 0.00 -3.08 0.00 0.00 56.30 53.44 1wa8 h ASN 62 Cb 0.86 0.15 -0.09 0.00 -2.08 0.00 0.00 38.32 37.17 1wa8 h ASN 62 CO -0.00 -0.07 0.63 0.50 -2.08 0.00 0.00 177.43 176.40 1wa8 h LYS 63 N 0.01 0.51 -0.05 4.14 1.63 -1.46 0.51 116.57 121.86 1wa8 h LYS 63 Ca 0.12 -0.03 -0.12 0.00 -0.85 0.00 0.00 60.65 59.78 1wa8 h LYS 63 Cb 0.19 -0.11 0.01 0.00 -0.60 0.00 0.00 32.23 31.71 1wa8 h LYS 63 CO -0.26 0.34 -0.43 1.96 -3.45 0.00 0.00 179.45 177.61 1wa8 h GLN 64 N 0.52 0.38 -0.77 1.90 1.08 0.18 -2.01 115.11 116.39 1wa8 h GLN 64 Ca 0.55 -0.34 0.06 0.00 -1.45 0.00 0.00 58.65 57.47 1wa8 h GLN 64 Cb 1.19 0.08 -0.06 0.00 -0.05 0.00 0.00 27.48 28.64 1wa8 h GLN 64 CO -0.29 1.00 0.46 0.87 -0.95 0.00 0.00 178.83 179.92 1wa8 h LYS 65 N -0.12 0.82 0.10 1.46 6.56 0.22 0.52 116.57 126.12 1wa8 h LYS 65 Ca -0.04 -0.05 -0.00 0.00 -1.06 0.00 0.00 60.65 59.50 1wa8 h LYS 65 Cb 1.11 -0.19 0.00 0.00 -0.57 0.00 0.00 32.23 32.58 1wa8 h LYS 65 CO 0.09 0.54 -0.05 0.37 -2.06 0.00 0.00 179.45 178.35 1wa8 h GLN 66 N 0.85 -0.12 0.00 3.15 -0.00 -0.12 0.01 115.11 118.87 1wa8 h GLN 66 Ca 0.34 0.01 -0.02 0.00 -0.00 0.00 0.00 58.65 58.98 1wa8 h GLN 66 Cb 0.18 0.03 -0.00 0.00 0.00 0.00 0.00 27.48 27.68 1wa8 h GLN 66 CO -0.18 0.07 -0.07 0.93 0.00 0.00 0.00 178.83 179.58 1wa8 h GLU 67 N -0.30 0.00 0.19 1.69 4.39 -0.79 0.63 114.58 120.39 1wa8 h GLU 67 Ca -0.01 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.68 1wa8 h GLU 67 Cb 0.25 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.90 1wa8 h GLU 67 CO 0.02 0.07 -0.09 -0.07 -1.16 0.00 0.00 179.01 177.78 1wa8 h LEU 68 N 0.00 -0.21 0.16 1.33 3.38 0.54 -1.52 115.31 119.00 1wa8 h LEU 68 Ca -0.00 -0.32 -0.01 0.00 0.09 0.00 0.00 57.88 57.64 1wa8 h LEU 68 Cb 0.17 0.06 0.00 0.00 0.09 0.00 0.00 40.66 40.97 1wa8 h LEU 68 CO 0.01 0.30 -0.08 -0.78 0.09 0.00 0.00 178.44 177.98 1wa8 h ASP 69 N -0.83 -0.19 -0.67 -0.43 1.82 -0.62 0.65 116.42 116.16 1wa8 h ASP 69 Ca -0.03 -0.18 0.15 0.00 -0.39 0.00 0.00 57.03 56.58 1wa8 h ASP 69 Cb 0.52 0.05 -0.12 0.00 0.68 0.00 0.00 39.33 40.46 1wa8 h ASP 69 CO 0.04 0.08 -0.01 1.05 -1.61 0.00 0.00 179.24 178.79 1wa8 h GLU 70 N -0.45 0.10 -0.25 0.28 4.11 0.16 1.80 114.58 120.33 1wa8 h GLU 70 Ca -0.02 -0.01 -0.17 0.00 0.07 0.00 0.00 59.36 59.23 1wa8 h GLU 70 Cb 0.35 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.58 1wa8 h GLU 70 CO 0.04 0.07 -0.54 0.82 0.07 0.00 0.00 179.01 179.46 1wa8 h ILE 71 N 0.11 1.29 0.00 -1.06 2.04 -1.12 0.41 117.51 119.18 1wa8 h ILE 71 Ca 0.36 -1.75 -0.05 0.00 1.00 0.00 0.00 64.86 64.41 1wa8 h ILE 71 Cb 0.60 1.68 -0.01 0.00 -0.74 0.00 0.00 36.82 38.35 1wa8 h ILE 71 CO -0.59 0.56 -0.24 -1.28 0.00 0.00 0.00 178.15 176.60 1wa8 h SER 72 N 0.57 0.00 0.69 1.72 0.87 0.36 -2.30 113.55 115.45 1wa8 h SER 72 Ca 0.01 0.00 -0.15 0.00 -1.23 0.00 0.00 61.79 60.42 1wa8 h SER 72 Cb 1.12 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 63.05 1wa8 h SER 72 CO 0.11 0.24 -1.42 0.41 -0.53 0.00 0.00 176.83 175.65 1wa8 n THR 73 N -4.06 1.11 0.28 2.23 -1.04 0.58 -3.80 114.28 109.58 1wa8 n THR 73 Ca -0.02 -0.68 0.17 0.00 -2.04 0.00 0.00 64.05 61.49 1wa8 n THR 73 Cb 0.31 -0.67 0.96 0.00 -1.82 0.00 0.00 70.33 69.10 1wa8 n THR 73 CO 0.00 0.00 0.00 0.78 -0.64 0.00 0.00 175.07 175.21 1wa8 h ASN 74 N 0.00 0.00 0.11 8.00 2.35 0.42 -1.51 115.58 124.95 1wa8 h ASN 74 Ca -0.15 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.59 1wa8 h ASN 74 Cb 1.53 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.90 1wa8 h ASN 74 CO 0.04 0.00 -0.05 0.40 -1.65 0.00 0.00 177.43 176.17 1wa8 h ILE 75 N 0.00 1.06 -0.40 2.81 1.08 -1.64 -2.89 117.51 117.53 1wa8 h ILE 75 Ca 0.02 -1.22 0.12 0.00 -0.39 0.00 0.00 64.86 63.38 1wa8 h ILE 75 Cb 0.17 1.77 -0.02 0.00 -3.07 0.00 0.00 36.82 35.67 1wa8 h ILE 75 CO -0.00 0.27 0.50 0.03 -0.69 0.00 0.00 178.15 178.26 1wa8 h ARG 76 N -0.78 0.00 0.00 2.37 3.08 -1.45 1.15 114.38 118.75 1wa8 h ARG 76 Ca -0.02 0.00 -0.16 0.00 0.07 0.00 0.00 59.98 59.87 1wa8 h ARG 76 Cb 0.56 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.58 1wa8 h ARG 76 CO 0.03 0.00 -0.78 1.96 -1.07 0.00 0.00 179.97 180.10 1wa8 h GLN 77 N 0.00 0.00 0.00 0.04 1.08 -1.34 -3.04 115.11 111.85 1wa8 h GLN 77 Ca 0.19 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.38 1wa8 h GLN 77 Cb 1.19 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.62 1wa8 h GLN 77 CO -0.00 0.78 -0.04 0.00 -0.95 0.00 0.00 178.83 178.62 1wa8 h ALA 78 N 1.22 1.15 0.00 3.87 0.00 0.16 -3.45 119.26 122.21 1wa8 h ALA 78 Ca -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1wa8 h ALA 78 Cb 1.52 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.30 1wa8 h ALA 78 CO 0.10 0.05 0.00 0.41 0.00 0.00 0.00 179.25 179.81 1wa8 n GLY 79 N -0.72 1.57 3.37 0.00 0.00 -1.15 -5.01 105.19 103.25 1wa8 n GLY 79 Ca -0.02 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.54 1wa8 n GLY 79 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wa8 s VAL 80 N -2.00 5.31 0.00 1.61 1.01 -1.23 -4.61 120.40 120.50 1wa8 s VAL 80 Ca 0.00 -2.13 0.00 0.00 0.00 0.00 0.00 61.98 59.85 1wa8 s VAL 80 Cb 0.00 -4.56 0.00 0.00 0.00 0.00 0.00 36.38 31.82 1wa8 s VAL 80 CO 0.00 -1.17 0.46 0.00 0.00 0.00 0.00 175.10 174.39 1wa8 n GLN 81 N 4.85 0.00 -3.11 2.72 10.64 -1.26 -4.31 117.38 126.91 1wa8 n GLN 81 Ca 0.15 -0.46 -0.14 0.00 -1.83 0.00 0.00 57.00 54.73 1wa8 n GLN 81 Cb 0.47 -0.48 -0.04 0.00 -0.86 0.00 0.00 30.24 29.33 1wa8 n GLN 81 CO 0.00 0.00 0.00 1.52 -1.83 0.00 0.00 177.06 176.75 1wa8 s TYR 82 N 0.00 -0.51 0.20 2.61 1.13 -1.26 -4.95 117.35 114.57 1wa8 s TYR 82 Ca 0.00 -1.12 0.00 0.00 -1.41 0.00 0.00 57.07 54.54 1wa8 s TYR 82 Cb 0.00 -0.22 0.00 0.00 -1.10 0.00 0.00 41.96 40.64 1wa8 s TYR 82 CO 0.00 -1.07 0.00 0.45 -2.51 0.00 0.00 175.55 172.42 1wa8 n SER 83 N 3.27 -0.09 -0.97 -0.18 2.88 -1.26 -4.83 113.62 112.45 1wa8 n SER 83 Ca 0.20 0.35 0.03 0.00 -1.33 0.00 0.00 58.87 58.12 1wa8 n SER 83 Cb 0.51 0.27 0.16 0.00 -0.75 0.00 0.00 64.21 64.41 1wa8 n SER 83 CO 0.00 0.00 0.00 -1.14 -1.23 0.00 0.00 175.04 172.67 1wa8 n ARG 84 N -3.21 2.43 -1.08 -1.46 0.63 -1.26 -4.55 116.66 108.16 1wa8 n ARG 84 Ca 0.00 -1.28 -0.27 0.00 -0.92 0.00 0.00 57.85 55.38 1wa8 n ARG 84 Cb 0.01 -1.69 -0.07 0.00 0.45 0.00 0.00 32.46 31.16 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1wa8 n ALA 85 N 0.30 6.56 0.02 5.13 0.00 -1.26 -3.36 120.51 127.91 1wa8 n ALA 85 Ca 0.11 -2.65 0.00 0.00 0.00 0.00 0.00 53.44 50.91 1wa8 n ALA 85 Cb 0.56 -2.95 0.00 0.00 0.00 0.00 0.00 19.45 17.06 1wa8 n ALA 85 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1wa8 n ASP 86 N 3.31 -0.01 0.11 0.00 -0.08 -1.26 -4.65 116.55 113.97 1wa8 n ASP 86 Ca 0.60 0.07 0.02 0.00 -1.51 0.00 0.00 54.79 53.97 1wa8 n ASP 86 Cb 0.42 0.05 0.36 0.00 2.34 0.00 0.00 41.12 44.30 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.33 0.12 0.00 0.00 177.20 176.99 1wa8 h GLU 87 N 0.00 0.25 -0.03 -0.67 4.39 -1.94 0.13 114.58 116.71 1wa8 h GLU 87 Ca 0.00 -0.06 -0.07 0.00 0.34 0.00 0.00 59.36 59.57 1wa8 h GLU 87 Cb 0.10 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 28.72 1wa8 h GLU 87 CO 0.00 0.42 -0.25 1.49 -1.16 0.00 0.00 179.01 179.51 1wa8 h GLU 88 N 0.23 0.22 -0.87 2.33 4.57 -1.89 -3.14 114.58 116.04 1wa8 h GLU 88 Ca 0.04 -0.20 -0.10 0.00 -1.18 0.00 0.00 59.36 57.93 1wa8 h GLU 88 Cb 0.44 0.05 -0.06 0.00 -0.16 0.00 0.00 28.75 29.02 1wa8 h GLU 88 CO 0.03 0.88 0.12 0.94 -1.18 0.00 0.00 179.01 179.80 1wa8 n GLN 89 N -4.51 2.49 -0.04 1.92 7.27 -1.10 -4.43 117.38 118.98 1wa8 n GLN 89 Ca -0.09 -1.57 -0.01 0.00 0.07 0.00 0.00 57.00 55.40 1wa8 n GLN 89 Cb 0.48 -1.78 -0.01 0.00 2.41 0.00 0.00 30.24 31.33 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.94 0.07 0.00 0.00 177.06 178.07 1wa8 n GLN 90 N 0.08 -0.04 0.00 3.69 7.27 0.44 -4.21 117.38 124.60 1wa8 n GLN 90 Ca 0.20 1.05 0.00 0.00 0.07 0.00 0.00 57.00 58.32 1wa8 n GLN 90 Cb 0.87 -1.57 0.00 0.00 2.41 0.00 0.00 30.24 31.95 1wa8 n GLN 90 CO 0.00 0.00 0.00 1.04 0.07 0.00 0.00 177.06 178.17 1wa8 n GLN 91 N -3.22 0.00 0.00 3.69 6.02 -1.26 -5.04 117.38 117.57 1wa8 n GLN 91 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1wa8 n GLN 91 Cb 0.03 -0.27 0.00 0.00 1.02 0.00 0.00 30.24 31.02 1wa8 n GLN 91 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wa8 n ALA 92 N -1.16 1.85 -2.00 -1.58 0.00 -1.26 -4.92 120.51 111.43 1wa8 n ALA 92 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1wa8 n ALA 92 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1wa8 n ALA 92 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1wa8 n LEU 93 N -0.85 0.00 0.04 0.00 7.94 -1.26 -4.64 117.00 118.23 1wa8 n LEU 93 Ca 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.90 1wa8 n LEU 93 Cb 0.00 0.00 0.00 0.00 0.53 0.00 0.00 43.42 43.95 1wa8 n LEU 93 CO 0.00 0.00 0.00 -0.24 -1.11 0.00 0.00 177.39 176.04 1wa8 n SER 94 N 0.00 -0.41 -0.02 1.96 2.88 -1.26 -4.20 113.62 112.57 1wa8 n SER 94 Ca 0.00 0.14 -0.17 0.00 -1.33 0.00 0.00 58.87 57.51 1wa8 n SER 94 Cb 0.00 0.58 -0.14 0.00 -0.75 0.00 0.00 64.21 63.90 1wa8 n SER 94 CO 0.00 0.00 0.00 0.28 -1.23 0.00 0.00 175.04 174.09 1wa8 h SER 95 N 0.00 0.20 -0.48 -3.46 0.02 -2.00 -3.28 113.55 104.56 1wa8 h SER 95 Ca 0.00 -0.97 -0.20 0.00 -0.84 0.00 0.00 61.79 59.78 1wa8 h SER 95 Cb 0.00 -0.06 -0.12 0.00 0.14 0.00 0.00 62.40 62.35 1wa8 h SER 95 CO 0.00 1.18 0.26 1.67 -1.14 0.00 0.00 176.83 178.80 1wa8 n GLN 96 N -4.40 2.06 -3.07 3.45 7.27 -1.26 -4.90 117.38 116.54 1wa8 n GLN 96 Ca -0.12 -1.64 -0.40 0.00 0.07 0.00 0.00 57.00 54.91 1wa8 n GLN 96 Cb 0.63 -1.71 -0.05 0.00 2.41 0.00 0.00 30.24 31.52 1wa8 n GLN 96 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1wa8 s MET 97 N -1.82 4.42 0.00 3.69 0.23 -1.24 -4.59 119.30 119.99 1wa8 s MET 97 Ca 0.30 0.84 0.00 0.00 -1.03 0.00 0.00 55.69 55.80 1wa8 s MET 97 Cb 0.25 -3.45 0.00 0.00 -1.53 0.00 0.00 34.83 30.09 1wa8 s MET 97 CO 0.07 0.05 0.00 0.41 -2.03 0.00 0.00 175.02 173.52 1wa8 n GLY 98 N 3.15 0.00 0.00 3.16 0.00 -1.26 -4.88 105.19 105.36 1wa8 n GLY 98 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.00 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65