#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wa8 n GLU 2 N 0.00 0.00 -4.51 0.00 1.02 -1.26 -5.08 120.64 110.82 1wa8 n GLU 2 Ca 0.00 0.00 -0.25 0.00 -0.02 0.00 0.00 57.16 56.89 1wa8 n GLU 2 Cb 0.00 -0.35 -0.10 0.00 -0.02 0.00 0.00 31.44 30.97 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.64 1.18 0.00 0.00 177.13 176.67 1wa8 s MET 3 N -0.73 1.74 -0.00 3.49 -1.94 -1.26 -5.03 119.30 115.56 1wa8 s MET 3 Ca 0.00 -1.89 0.21 0.00 -1.71 0.00 0.00 55.69 52.30 1wa8 s MET 3 Cb 0.00 -1.54 -0.24 0.00 2.01 0.00 0.00 34.83 35.06 1wa8 s MET 3 CO 0.00 0.11 0.84 0.36 -0.01 0.00 0.00 175.02 176.32 1wa8 n LYS 4 N -0.73 0.14 -0.00 2.03 2.85 -1.26 -4.20 118.16 117.00 1wa8 n LYS 4 Ca -0.05 -0.02 0.03 0.00 -1.05 0.00 0.00 58.31 57.22 1wa8 n LYS 4 Cb 0.63 -1.49 -0.04 0.00 -0.65 0.00 0.00 35.03 33.48 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 -1.58 0.00 -1.40 0.58 -2.24 -1.26 -4.72 114.28 103.65 1wa8 n THR 5 Ca 0.03 -0.31 -0.44 0.00 -2.27 0.00 0.00 64.05 61.06 1wa8 n THR 5 Cb 0.35 0.88 -0.01 0.00 -2.10 0.00 0.00 70.33 69.46 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 -1.25 -1.41 0.24 3.42 4.64 -1.26 -4.58 116.55 116.34 1wa8 n ASP 6 Ca 0.01 0.97 0.07 0.00 -1.38 0.00 0.00 54.79 54.45 1wa8 n ASP 6 Cb 0.11 -1.01 0.57 0.00 -1.04 0.00 0.00 41.12 39.75 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -0.82 0.00 0.00 177.20 176.38 1wa8 h ALA 7 N 0.82 1.86 -0.10 -1.67 0.00 -1.89 0.25 119.26 118.53 1wa8 h ALA 7 Ca -0.35 -0.07 -0.04 0.00 0.00 0.00 0.00 54.91 54.44 1wa8 h ALA 7 Cb 1.42 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.19 1wa8 h ALA 7 CO 0.53 0.11 -0.09 0.00 0.00 0.00 0.00 179.25 179.79 1wa8 h ALA 8 N 1.91 0.14 -0.71 0.00 0.00 -1.87 0.15 119.26 118.88 1wa8 h ALA 8 Ca 0.00 -0.30 -0.07 0.00 0.00 0.00 0.00 54.91 54.55 1wa8 h ALA 8 Cb 0.14 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.87 1wa8 h ALA 8 CO 0.01 -0.03 0.17 0.00 0.00 0.00 0.00 179.25 179.40 1wa8 h THR 9 N -0.18 1.26 0.12 0.00 1.03 -1.66 0.30 112.91 113.78 1wa8 h THR 9 Ca 0.02 -0.99 -0.01 0.00 -0.01 0.00 0.00 66.41 65.42 1wa8 h THR 9 Cb 0.61 0.54 0.00 0.00 -1.07 0.00 0.00 68.15 68.23 1wa8 h THR 9 CO 0.02 0.38 -0.06 -0.07 -0.01 0.00 0.00 175.52 175.79 1wa8 h LEU 10 N 1.08 -0.13 -1.23 0.00 3.38 -0.51 -2.03 115.31 115.88 1wa8 h LEU 10 Ca 0.22 -0.22 0.02 0.00 0.09 0.00 0.00 57.88 57.99 1wa8 h LEU 10 Cb 0.38 0.03 -0.04 0.00 0.09 0.00 0.00 40.66 41.13 1wa8 h LEU 10 CO 0.00 0.15 0.53 0.00 0.09 0.00 0.00 178.44 179.21 1wa8 h ALA 11 N 0.42 1.47 -0.26 1.53 0.00 -0.56 2.52 119.26 124.37 1wa8 h ALA 11 Ca -0.02 -0.05 0.01 0.00 0.00 0.00 0.00 54.91 54.86 1wa8 h ALA 11 Cb 0.35 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1wa8 h ALA 11 CO 0.03 0.48 0.17 1.96 0.00 0.00 0.00 179.25 181.89 1wa8 h GLN 12 N 1.04 0.31 0.05 0.00 4.20 -0.15 0.17 115.11 120.72 1wa8 h GLN 12 Ca 0.30 -0.02 -0.37 0.00 0.06 0.00 0.00 58.65 58.62 1wa8 h GLN 12 Cb -0.06 -0.07 -0.05 0.00 0.30 0.00 0.00 27.48 27.60 1wa8 h GLN 12 CO -0.07 0.20 -2.15 0.39 -0.67 0.00 0.00 178.83 176.53 1wa8 n GLU 13 N -4.50 0.67 -0.00 1.46 1.02 -0.10 -4.09 120.64 115.10 1wa8 n GLU 13 Ca 0.01 0.26 -0.09 0.00 -0.02 0.00 0.00 57.16 57.32 1wa8 n GLU 13 Cb 0.10 -1.62 -0.03 0.00 -0.02 0.00 0.00 31.44 29.87 1wa8 n GLU 13 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wa8 h ALA 14 N -0.17 -0.13 -1.01 0.62 0.00 0.44 0.13 119.26 119.15 1wa8 h ALA 14 Ca -0.51 0.05 0.26 0.00 0.00 0.00 0.00 54.91 54.71 1wa8 h ALA 14 Cb 1.84 0.37 -0.07 0.00 0.00 0.00 0.00 17.79 19.92 1wa8 h ALA 14 CO -0.08 -0.64 0.67 0.78 0.00 0.00 0.00 179.25 179.98 1wa8 h GLY 15 N -0.24 0.80 1.99 0.00 0.00 -0.86 1.14 103.07 105.91 1wa8 h GLY 15 Ca 0.10 -0.15 -0.18 0.00 0.00 0.00 0.00 47.33 47.10 1wa8 h GLY 15 CO -0.27 -0.06 -0.85 -0.57 0.00 0.00 0.00 176.54 174.78 1wa8 h ASN 16 N 0.30 0.01 0.13 0.19 -1.24 -1.08 -3.30 115.58 110.59 1wa8 h ASN 16 Ca 0.54 -0.01 -0.01 0.00 0.71 0.00 0.00 56.30 57.53 1wa8 h ASN 16 Cb 1.54 -0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.59 1wa8 h ASN 16 CO -0.19 0.86 -0.06 0.15 -1.29 0.00 0.00 177.43 176.90 1wa8 h PHE 17 N 0.00 -0.17 -1.18 0.67 3.57 0.34 -3.22 116.94 116.95 1wa8 h PHE 17 Ca -0.01 -0.00 0.42 0.00 3.53 0.00 0.00 57.97 61.91 1wa8 h PHE 17 Cb 1.51 0.05 -0.13 0.00 2.79 0.00 0.00 35.95 40.17 1wa8 h PHE 17 CO 0.00 0.26 0.75 0.39 -2.23 0.00 0.00 178.31 177.48 1wa8 n GLU 18 N -4.87 -0.04 -0.09 1.11 1.02 0.19 0.28 120.64 118.24 1wa8 n GLU 18 Ca -0.07 1.14 -0.12 0.00 -0.02 0.00 0.00 57.16 58.10 1wa8 n GLU 18 Cb 0.25 -2.22 -0.04 0.00 -0.02 0.00 0.00 31.44 29.41 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 0.48 -0.49 3.49 2.43 -1.63 -0.22 114.38 118.44 1wa8 h ARG 19 Ca 0.79 -0.18 -0.01 0.00 -0.81 0.00 0.00 59.98 59.77 1wa8 h ARG 19 Cb 2.46 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 31.96 1wa8 h ARG 19 CO -0.46 0.69 0.25 0.82 -1.51 0.00 0.00 179.97 179.76 1wa8 h ILE 20 N 0.24 1.18 -0.39 1.20 2.04 0.42 0.40 117.51 122.60 1wa8 h ILE 20 Ca 0.07 -0.47 0.01 0.00 1.00 0.00 0.00 64.86 65.46 1wa8 h ILE 20 Cb 0.50 0.60 -0.02 0.00 -0.74 0.00 0.00 36.82 37.16 1wa8 h ILE 20 CO 0.02 0.19 0.25 0.77 0.00 0.00 0.00 178.15 179.38 1wa8 h SER 21 N 0.64 0.42 0.67 1.72 4.64 -0.76 0.51 113.55 121.40 1wa8 h SER 21 Ca 0.17 -0.01 -0.03 0.00 -0.47 0.00 0.00 61.79 61.45 1wa8 h SER 21 Cb 0.08 -0.10 0.01 0.00 -0.31 0.00 0.00 62.40 62.07 1wa8 h SER 21 CO -0.03 0.30 -0.32 1.23 -0.87 0.00 0.00 176.83 177.15 1wa8 h GLY 22 N 0.50 -0.94 0.24 -0.77 0.00 -0.65 -0.78 103.07 100.69 1wa8 h GLY 22 Ca 0.14 0.35 0.10 0.00 0.00 0.00 0.00 47.33 47.92 1wa8 h GLY 22 CO -0.04 -0.34 0.11 -0.55 0.00 0.00 0.00 176.54 175.72 1wa8 h ASP 23 N -1.13 -0.01 -0.73 0.19 5.19 -0.15 0.80 116.42 120.58 1wa8 h ASP 23 Ca -0.09 0.10 0.10 0.00 -0.62 0.00 0.00 57.03 56.52 1wa8 h ASP 23 Cb 0.72 0.15 -0.07 0.00 0.18 0.00 0.00 39.33 40.31 1wa8 h ASP 23 CO 0.15 0.01 0.37 0.25 -3.12 0.00 0.00 179.24 176.90 1wa8 h LEU 24 N 0.24 0.48 -0.65 1.55 5.85 0.08 0.16 115.31 123.02 1wa8 h LEU 24 Ca 0.29 0.06 -0.13 0.00 0.84 0.00 0.00 57.88 58.94 1wa8 h LEU 24 Cb 0.41 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.42 1wa8 h LEU 24 CO -0.38 0.26 -0.34 0.50 -0.34 0.00 0.00 178.44 178.14 1wa8 h LYS 25 N 0.61 0.67 -0.12 1.25 3.64 0.75 -0.98 116.57 122.39 1wa8 h LYS 25 Ca 0.36 -0.32 0.02 0.00 -1.27 0.00 0.00 60.65 59.44 1wa8 h LYS 25 Cb 0.40 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.19 1wa8 h LYS 25 CO -0.28 0.92 0.01 1.15 -2.27 0.00 0.00 179.45 178.98 1wa8 h THR 26 N 0.56 0.93 -0.43 1.00 2.02 0.28 0.33 112.91 117.60 1wa8 h THR 26 Ca 0.06 -0.02 -0.06 0.00 0.77 0.00 0.00 66.41 67.16 1wa8 h THR 26 Cb 0.86 0.87 -0.02 0.00 -1.74 0.00 0.00 68.15 68.12 1wa8 h THR 26 CO 0.07 0.01 0.03 1.56 0.37 0.00 0.00 175.52 177.57 1wa8 h GLN 27 N 0.06 0.74 0.32 6.66 1.08 -0.71 -0.26 115.11 123.00 1wa8 h GLN 27 Ca 0.06 -0.22 -0.00 0.00 -1.45 0.00 0.00 58.65 57.04 1wa8 h GLN 27 Cb 0.06 -0.08 -0.02 0.00 -0.05 0.00 0.00 27.48 27.39 1wa8 h GLN 27 CO -0.08 0.79 -0.29 0.82 -0.95 0.00 0.00 178.83 179.12 1wa8 h ILE 28 N 0.59 0.39 -0.97 2.54 2.04 -0.82 -0.70 117.51 120.58 1wa8 h ILE 28 Ca 0.13 0.00 0.09 0.00 1.00 0.00 0.00 64.86 66.08 1wa8 h ILE 28 Cb 0.44 0.39 -0.07 0.00 -0.74 0.00 0.00 36.82 36.83 1wa8 h ILE 28 CO 0.02 0.00 0.61 -0.78 0.00 0.00 0.00 178.15 178.00 1wa8 h ASP 29 N -0.63 0.94 -0.66 1.72 3.58 -0.29 0.58 116.42 121.66 1wa8 h ASP 29 Ca -0.02 0.03 0.09 0.00 0.42 0.00 0.00 57.03 57.55 1wa8 h ASP 29 Cb 0.57 -0.16 -0.07 0.00 1.72 0.00 0.00 39.33 41.38 1wa8 h ASP 29 CO -0.04 0.55 0.31 1.56 -2.88 0.00 0.00 179.24 178.73 1wa8 h GLN 30 N 1.04 0.51 0.23 0.28 7.50 -0.17 0.17 115.11 124.68 1wa8 h GLN 30 Ca 0.45 -0.03 -0.01 0.00 0.50 0.00 0.00 58.65 59.56 1wa8 h GLN 30 Cb 0.33 -0.12 0.00 0.00 0.05 0.00 0.00 27.48 27.74 1wa8 h GLN 30 CO -0.22 0.34 -0.11 0.28 -1.50 0.00 0.00 178.83 177.62 1wa8 h VAL 31 N 0.53 0.82 -1.02 -0.54 2.07 0.34 0.69 116.25 119.14 1wa8 h VAL 31 Ca 0.33 -0.71 0.27 0.00 0.82 0.00 0.00 66.70 67.41 1wa8 h VAL 31 Cb 0.36 1.21 -0.13 0.00 -1.52 0.00 0.00 31.29 31.21 1wa8 h VAL 31 CO -0.27 0.15 0.61 -0.33 0.02 0.00 0.00 177.57 177.74 1wa8 h GLU 32 N -0.70 0.46 0.03 1.57 5.08 -0.46 1.74 114.58 122.31 1wa8 h GLU 32 Ca -0.03 -0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 58.30 1wa8 h GLU 32 Cb 0.48 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.63 1wa8 h GLU 32 CO 0.05 0.30 -0.01 1.03 -1.00 0.00 0.00 179.01 179.38 1wa8 h SER 33 N 0.47 -0.04 -0.53 1.42 0.87 -0.53 -3.23 113.55 111.99 1wa8 h SER 33 Ca 0.67 -0.47 0.10 0.00 -1.23 0.00 0.00 61.79 60.86 1wa8 h SER 33 Cb 1.43 0.01 -0.08 0.00 -0.44 0.00 0.00 62.40 63.31 1wa8 h SER 33 CO -0.48 0.68 0.07 0.74 -0.53 0.00 0.00 176.83 177.31 1wa8 h THR 34 N -0.98 0.65 -0.64 2.23 2.02 0.15 0.48 112.91 116.82 1wa8 h THR 34 Ca -0.00 -0.07 0.18 0.00 0.77 0.00 0.00 66.41 67.29 1wa8 h THR 34 Cb 0.50 0.43 -0.03 0.00 -1.74 0.00 0.00 68.15 67.32 1wa8 h THR 34 CO 0.01 0.04 0.52 0.00 0.37 0.00 0.00 175.52 176.45 1wa8 h ALA 35 N 1.44 2.50 -0.67 6.16 0.00 0.25 -0.49 119.26 128.45 1wa8 h ALA 35 Ca 0.27 -0.02 0.14 0.00 0.00 0.00 0.00 54.91 55.30 1wa8 h ALA 35 Cb 0.40 0.05 -0.12 0.00 0.00 0.00 0.00 17.79 18.12 1wa8 h ALA 35 CO -0.38 -0.85 -0.05 0.78 0.00 0.00 0.00 179.25 178.75 1wa8 h GLY 36 N 0.00 0.66 1.72 0.00 0.00 -0.04 0.63 103.07 106.04 1wa8 h GLY 36 Ca 0.30 0.13 -0.08 0.00 0.00 0.00 0.00 47.33 47.69 1wa8 h GLY 36 CO -0.00 -0.24 -0.23 1.76 0.00 0.00 0.00 176.54 177.82 1wa8 h SER 37 N 0.08 0.33 0.28 0.19 0.02 -1.18 -1.10 113.55 112.17 1wa8 h SER 37 Ca 0.35 -0.10 -0.01 0.00 -0.84 0.00 0.00 61.79 61.19 1wa8 h SER 37 Cb 0.58 -0.09 0.00 0.00 0.14 0.00 0.00 62.40 63.03 1wa8 h SER 37 CO -0.62 0.57 -0.14 -0.07 -1.14 0.00 0.00 176.83 175.43 1wa8 h LEU 38 N 0.30 -0.32 -1.88 5.07 -0.00 -0.02 -1.03 115.31 117.43 1wa8 h LEU 38 Ca 0.05 0.01 0.20 0.00 -0.00 0.00 0.00 57.88 58.14 1wa8 h LEU 38 Cb 0.57 0.08 -0.03 0.00 -0.00 0.00 0.00 40.66 41.29 1wa8 h LEU 38 CO 0.04 -0.16 0.63 0.06 -0.00 0.00 0.00 178.44 179.01 1wa8 h GLN 39 N -0.52 0.00 -0.05 1.13 -0.00 -0.06 2.38 115.11 117.99 1wa8 h GLN 39 Ca -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.61 1wa8 h GLN 39 Cb 0.29 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.77 1wa8 h GLN 39 CO 0.06 0.00 0.00 0.41 -0.00 0.00 0.00 178.83 179.30 1wa8 n GLY 40 N -1.61 -0.04 2.66 0.06 0.00 -0.42 -4.63 105.19 101.21 1wa8 n GLY 40 Ca 0.14 -0.41 -0.23 0.00 0.00 0.00 0.00 46.02 45.52 1wa8 n GLY 40 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wa8 s GLN 41 N -1.95 0.22 0.01 1.61 1.11 0.80 -5.01 119.66 116.46 1wa8 s GLN 41 Ca 0.37 -0.23 -0.28 0.00 0.01 0.00 0.00 55.36 55.24 1wa8 s GLN 41 Cb 0.20 -1.07 0.09 0.00 -1.01 0.00 0.00 33.01 31.21 1wa8 s GLN 41 CO 0.32 -0.92 0.75 -1.58 0.01 0.00 0.00 175.29 173.87 1wa8 s TRP 42 N 2.23 -0.50 -0.48 0.91 0.52 -1.25 -4.69 118.94 115.67 1wa8 s TRP 42 Ca 0.08 0.56 0.07 0.00 0.02 0.00 0.00 56.10 56.84 1wa8 s TRP 42 Cb -0.15 0.50 0.37 0.00 -1.15 0.00 0.00 33.47 33.04 1wa8 s TRP 42 CO -0.28 -0.63 0.95 0.54 0.02 0.00 0.00 176.95 177.55 1wa8 n ARG 43 N 0.17 2.70 -0.40 4.98 5.12 -1.26 -4.90 116.66 123.06 1wa8 n ARG 43 Ca -0.14 -4.36 0.01 0.00 -1.93 0.00 0.00 57.85 51.42 1wa8 n ARG 43 Cb 0.61 -2.05 -0.00 0.00 -1.16 0.00 0.00 32.46 29.85 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 -0.20 -3.09 5.21 -0.13 0.00 -1.26 -4.73 105.19 101.00 1wa8 n GLY 44 Ca 0.30 -1.21 0.00 0.00 0.00 0.00 0.00 46.02 45.11 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 -1.90 0.00 0.05 4.61 0.00 -1.26 -3.51 120.51 118.50 1wa8 n ALA 45 Ca -0.00 0.00 0.21 0.00 0.00 0.00 0.00 53.44 53.65 1wa8 n ALA 45 Cb 0.13 0.00 0.72 0.00 0.00 0.00 0.00 19.45 20.30 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 -0.60 2.22 0.07 0.00 0.00 -1.97 0.65 119.26 119.63 1wa8 h ALA 46 Ca 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1wa8 h ALA 46 Cb 0.00 0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1wa8 h ALA 46 CO 0.00 -0.76 -0.03 0.78 0.00 0.00 0.00 179.25 179.23 1wa8 h GLY 47 N 0.00 -0.10 1.48 0.00 0.00 -1.90 -1.05 103.07 101.50 1wa8 h GLY 47 Ca 0.23 0.04 0.07 0.00 0.00 0.00 0.00 47.33 47.67 1wa8 h GLY 47 CO -0.00 -0.04 0.19 -0.91 0.00 0.00 0.00 176.54 175.78 1wa8 h THR 48 N -0.21 0.79 -0.26 4.70 1.35 -1.74 1.54 112.91 119.09 1wa8 h THR 48 Ca -0.01 0.00 -0.10 0.00 -0.55 0.00 0.00 66.41 65.75 1wa8 h THR 48 Cb 0.07 0.86 -0.00 0.00 -1.73 0.00 0.00 68.15 67.35 1wa8 h THR 48 CO 0.02 0.00 -0.23 0.00 -0.25 0.00 0.00 175.52 175.05 1wa8 h ALA 49 N 1.85 0.37 0.00 6.62 0.00 0.22 -1.37 119.26 126.96 1wa8 h ALA 49 Ca 0.12 -0.37 -0.02 0.00 0.00 0.00 0.00 54.91 54.64 1wa8 h ALA 49 Cb 0.50 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.21 1wa8 h ALA 49 CO -0.00 0.34 -0.08 0.00 0.00 0.00 0.00 179.25 179.51 1wa8 h ALA 50 N 0.69 0.00 -0.37 0.00 0.00 0.35 -2.72 119.26 117.21 1wa8 h ALA 50 Ca 0.04 -0.45 0.07 0.00 0.00 0.00 0.00 54.91 54.58 1wa8 h ALA 50 Cb 0.78 0.01 -0.09 0.00 0.00 0.00 0.00 17.79 18.49 1wa8 h ALA 50 CO 0.06 -0.02 -0.40 0.37 0.00 0.00 0.00 179.25 179.26 1wa8 h GLN 51 N -0.77 -0.31 -0.65 0.00 -0.00 0.20 1.28 115.11 114.86 1wa8 h GLN 51 Ca -0.01 0.02 0.07 0.00 -0.00 0.00 0.00 58.65 58.73 1wa8 h GLN 51 Cb 0.92 0.07 -0.06 0.00 0.00 0.00 0.00 27.48 28.41 1wa8 h GLN 51 CO 0.02 -0.21 0.33 0.00 0.00 0.00 0.00 178.83 178.96 1wa8 h ALA 52 N 0.48 0.88 -0.29 3.38 0.00 -1.36 1.75 119.26 124.10 1wa8 h ALA 52 Ca 0.14 0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.06 1wa8 h ALA 52 Cb 0.58 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 1wa8 h ALA 52 CO -0.54 -0.04 0.05 0.00 0.00 0.00 0.00 179.25 178.72 1wa8 h ALA 53 N 1.38 1.54 0.05 0.00 0.00 -0.50 0.55 119.26 122.29 1wa8 h ALA 53 Ca 0.31 -0.14 -0.15 0.00 0.00 0.00 0.00 54.91 54.93 1wa8 h ALA 53 Cb 0.27 -0.13 0.01 0.00 0.00 0.00 0.00 17.79 17.95 1wa8 h ALA 53 CO -0.23 0.34 -0.62 0.28 0.00 0.00 0.00 179.25 179.02 1wa8 h VAL 54 N 0.42 1.48 0.24 0.00 2.07 0.43 -1.30 116.25 119.60 1wa8 h VAL 54 Ca 0.10 -2.24 -0.01 0.00 0.82 0.00 0.00 66.70 65.37 1wa8 h VAL 54 Cb 0.20 2.86 0.00 0.00 -1.52 0.00 0.00 31.29 32.83 1wa8 h VAL 54 CO -0.00 0.64 -0.11 1.62 0.02 0.00 0.00 177.57 179.73 1wa8 h VAL 55 N -0.27 0.77 -0.55 2.57 3.04 0.29 0.88 116.25 122.98 1wa8 h VAL 55 Ca -0.09 -0.03 0.02 0.00 -1.01 0.00 0.00 66.70 65.59 1wa8 h VAL 55 Cb 1.39 0.79 -0.03 0.00 -2.01 0.00 0.00 31.29 31.42 1wa8 h VAL 55 CO 0.12 0.01 0.35 0.03 -1.01 0.00 0.00 177.57 177.06 1wa8 h ARG 56 N -0.33 0.68 -0.33 4.17 3.08 -0.00 -1.17 114.38 120.47 1wa8 h ARG 56 Ca -0.03 -0.04 -0.03 0.00 0.07 0.00 0.00 59.98 59.95 1wa8 h ARG 56 Cb 0.26 -0.15 -0.01 0.00 0.08 0.00 0.00 29.97 30.14 1wa8 h ARG 56 CO 0.05 0.45 0.11 0.35 -1.07 0.00 0.00 179.97 179.86 1wa8 h PHE 57 N 0.70 0.53 0.32 3.04 3.57 -0.93 -1.97 116.94 122.21 1wa8 h PHE 57 Ca 0.21 -0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.66 1wa8 h PHE 57 Cb -0.03 -0.16 -0.03 0.00 2.79 0.00 0.00 35.95 38.52 1wa8 h PHE 57 CO -0.05 0.53 -0.46 1.96 -2.23 0.00 0.00 178.31 178.06 1wa8 h GLN 58 N 0.39 -0.80 -0.92 1.11 4.20 0.12 1.28 115.11 120.48 1wa8 h GLN 58 Ca 0.11 0.05 0.20 0.00 0.06 0.00 0.00 58.65 59.07 1wa8 h GLN 58 Cb 0.24 0.18 -0.07 0.00 0.30 0.00 0.00 27.48 28.13 1wa8 h GLN 58 CO -0.00 -0.53 0.60 0.93 -0.67 0.00 0.00 178.83 179.16 1wa8 h GLU 59 N -0.83 0.48 0.00 1.46 4.39 -1.20 0.72 114.58 119.61 1wa8 h GLU 59 Ca -0.02 -0.03 -0.15 0.00 0.34 0.00 0.00 59.36 59.50 1wa8 h GLU 59 Cb 0.77 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 29.29 1wa8 h GLU 59 CO -0.14 0.31 -0.72 0.00 -1.16 0.00 0.00 179.01 177.30 1wa8 h ALA 60 N 1.61 0.67 0.19 3.43 0.00 -0.39 -2.87 119.26 121.90 1wa8 h ALA 60 Ca 0.49 -0.65 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 1wa8 h ALA 60 Cb 1.10 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.77 1wa8 h ALA 60 CO -0.21 0.90 -0.09 0.00 0.00 0.00 0.00 179.25 179.84 1wa8 h ALA 61 N 1.28 -0.26 -0.28 0.00 0.00 0.80 0.22 119.26 121.03 1wa8 h ALA 61 Ca -0.01 -0.07 0.02 0.00 0.00 0.00 0.00 54.91 54.85 1wa8 h ALA 61 Cb 1.39 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 19.26 1wa8 h ALA 61 CO 0.09 -0.63 0.14 -0.91 0.00 0.00 0.00 179.25 177.95 1wa8 h ASN 62 N -0.29 0.22 -0.94 0.00 2.35 -1.32 0.28 115.58 115.88 1wa8 h ASN 62 Ca -0.03 0.01 0.16 0.00 -0.55 0.00 0.00 56.30 55.90 1wa8 h ASN 62 Cb 0.22 -0.03 -0.08 0.00 0.05 0.00 0.00 38.32 38.48 1wa8 h ASN 62 CO 0.04 0.16 0.60 0.50 -1.65 0.00 0.00 177.43 177.08 1wa8 h LYS 63 N 0.30 0.68 -0.17 0.81 1.63 -1.26 0.18 116.57 118.74 1wa8 h LYS 63 Ca 0.11 -0.04 -0.22 0.00 -0.85 0.00 0.00 60.65 59.65 1wa8 h LYS 63 Cb 0.03 -0.15 0.01 0.00 -0.60 0.00 0.00 32.23 31.51 1wa8 h LYS 63 CO -0.07 0.45 -0.74 1.96 -3.45 0.00 0.00 179.45 177.59 1wa8 h GLN 64 N 0.70 0.81 -0.27 1.90 4.20 0.39 -2.06 115.11 120.79 1wa8 h GLN 64 Ca 0.49 -0.64 -0.00 0.00 0.06 0.00 0.00 58.65 58.56 1wa8 h GLN 64 Cb 0.81 0.13 -0.01 0.00 0.30 0.00 0.00 27.48 28.71 1wa8 h GLN 64 CO -0.25 1.25 0.16 0.87 -0.67 0.00 0.00 178.83 180.19 1wa8 h LYS 65 N 0.56 0.36 0.14 1.46 6.56 0.20 0.25 116.57 126.09 1wa8 h LYS 65 Ca -0.04 -0.03 -0.01 0.00 -1.06 0.00 0.00 60.65 59.51 1wa8 h LYS 65 Cb 1.37 -0.08 0.00 0.00 -0.57 0.00 0.00 32.23 32.96 1wa8 h LYS 65 CO 0.16 0.25 -0.07 0.37 -2.06 0.00 0.00 179.45 178.10 1wa8 h GLN 66 N 0.36 -0.18 -0.00 3.15 5.75 -0.65 -1.85 115.11 121.69 1wa8 h GLN 66 Ca 0.10 0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.61 1wa8 h GLN 66 Cb -0.01 0.04 -0.00 0.00 1.07 0.00 0.00 27.48 28.58 1wa8 h GLN 66 CO -0.02 0.28 0.00 0.93 -2.65 0.00 0.00 178.83 177.38 1wa8 h GLU 67 N -0.82 0.00 0.28 1.69 4.39 -1.02 0.70 114.58 119.79 1wa8 h GLU 67 Ca -0.02 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.67 1wa8 h GLU 67 Cb 0.54 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.19 1wa8 h GLU 67 CO 0.03 0.00 -0.13 -0.07 -1.16 0.00 0.00 179.01 177.68 1wa8 h LEU 68 N 0.00 -0.32 0.19 1.33 4.07 -0.46 -1.25 115.31 118.88 1wa8 h LEU 68 Ca 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 57.88 57.79 1wa8 h LEU 68 Cb 0.01 0.08 0.00 0.00 1.08 0.00 0.00 40.66 41.83 1wa8 h LEU 68 CO -0.00 0.17 -0.09 -0.78 -1.08 0.00 0.00 178.44 176.66 1wa8 h ASP 69 N -0.99 -0.22 -0.61 -0.43 3.58 -0.86 0.78 116.42 117.67 1wa8 h ASP 69 Ca -0.04 -0.10 0.13 0.00 0.42 0.00 0.00 57.03 57.44 1wa8 h ASP 69 Cb 0.46 0.06 -0.10 0.00 1.72 0.00 0.00 39.33 41.47 1wa8 h ASP 69 CO 0.06 -0.04 0.01 1.05 -2.88 0.00 0.00 179.24 177.44 1wa8 h GLU 70 N -0.39 0.12 -0.35 0.28 4.11 0.27 1.53 114.58 120.16 1wa8 h GLU 70 Ca -0.03 -0.01 -0.11 0.00 0.07 0.00 0.00 59.36 59.28 1wa8 h GLU 70 Cb 0.30 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.51 1wa8 h GLU 70 CO 0.04 0.08 -0.22 0.82 0.07 0.00 0.00 179.01 179.80 1wa8 h ILE 71 N 0.13 1.29 0.00 -1.06 2.04 -1.00 0.63 117.51 119.53 1wa8 h ILE 71 Ca 0.32 -1.36 -0.03 0.00 1.00 0.00 0.00 64.86 64.79 1wa8 h ILE 71 Cb 0.51 1.40 -0.00 0.00 -0.74 0.00 0.00 36.82 37.99 1wa8 h ILE 71 CO -0.51 0.45 -0.12 -1.28 0.00 0.00 0.00 178.15 176.68 1wa8 h SER 72 N 0.55 0.00 0.58 1.72 0.87 0.27 -1.82 113.55 115.72 1wa8 h SER 72 Ca 0.07 0.00 -0.19 0.00 -1.23 0.00 0.00 61.79 60.44 1wa8 h SER 72 Cb 0.78 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.70 1wa8 h SER 72 CO 0.06 0.12 -1.56 0.41 -0.53 0.00 0.00 176.83 175.33 1wa8 n THR 73 N -3.89 1.19 0.29 2.23 -1.04 0.50 -3.84 114.28 109.72 1wa8 n THR 73 Ca -0.02 -0.71 0.18 0.00 -2.04 0.00 0.00 64.05 61.47 1wa8 n THR 73 Cb 0.21 -0.71 0.98 0.00 -1.82 0.00 0.00 70.33 69.00 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 0.01 8.00 2.35 0.11 -0.85 115.58 125.21 1wa8 h ASN 74 Ca -0.20 0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 55.55 1wa8 h ASN 74 Cb 1.66 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.03 1wa8 h ASN 74 CO 0.05 0.00 -0.01 0.40 -1.65 0.00 0.00 177.43 176.22 1wa8 h ILE 75 N 0.00 1.51 -0.24 2.81 1.08 -1.64 -2.91 117.51 118.12 1wa8 h ILE 75 Ca 0.03 -1.68 0.07 0.00 -0.39 0.00 0.00 64.86 62.88 1wa8 h ILE 75 Cb 0.25 2.63 -0.01 0.00 -3.07 0.00 0.00 36.82 36.62 1wa8 h ILE 75 CO -0.00 0.43 0.26 0.03 -0.69 0.00 0.00 178.15 178.18 1wa8 h ARG 76 N -0.76 0.00 0.00 2.37 3.08 -1.34 0.49 114.38 118.22 1wa8 h ARG 76 Ca -0.00 0.00 -0.14 0.00 0.07 0.00 0.00 59.98 59.91 1wa8 h ARG 76 Cb 0.71 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.74 1wa8 h ARG 76 CO 0.00 0.00 -0.67 1.96 -1.07 0.00 0.00 179.97 180.19 1wa8 h GLN 77 N 0.00 0.00 0.00 0.04 1.08 -1.33 -2.94 115.11 111.97 1wa8 h GLN 77 Ca 0.12 0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.31 1wa8 h GLN 77 Cb 0.64 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.07 1wa8 h GLN 77 CO -0.00 0.67 -0.02 0.00 -0.95 0.00 0.00 178.83 178.53 1wa8 h ALA 78 N 1.33 1.06 0.00 3.87 0.00 0.18 -3.45 119.26 122.25 1wa8 h ALA 78 Ca -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1wa8 h ALA 78 Cb 1.35 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.14 1wa8 h ALA 78 CO 0.09 0.02 0.00 0.41 0.00 0.00 0.00 179.25 179.77 1wa8 n GLY 79 N -0.64 1.60 3.48 0.00 0.00 -1.11 -5.00 105.19 103.53 1wa8 n GLY 79 Ca -0.02 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.57 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 4.49 0.00 1.61 1.01 -1.22 -4.57 120.40 119.73 1wa8 s VAL 80 Ca 0.00 -1.30 0.00 0.00 0.00 0.00 0.00 61.98 60.68 1wa8 s VAL 80 Cb 0.00 -4.85 0.00 0.00 0.00 0.00 0.00 36.38 31.53 1wa8 s VAL 80 CO 0.00 -1.62 0.35 0.00 0.00 0.00 0.00 175.10 173.82 1wa8 n GLN 81 N 7.22 0.04 -3.47 2.72 10.64 -1.26 -4.46 117.38 128.82 1wa8 n GLN 81 Ca 0.25 -0.40 -0.09 0.00 -1.83 0.00 0.00 57.00 54.93 1wa8 n GLN 81 Cb 0.49 -0.71 -0.09 0.00 -0.86 0.00 0.00 30.24 29.08 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 -0.11 -0.80 0.25 2.61 1.13 -1.26 -5.02 117.35 114.14 1wa8 s TYR 82 Ca 0.00 1.08 0.00 0.00 -1.41 0.00 0.00 57.07 56.74 1wa8 s TYR 82 Cb 0.00 0.12 0.00 0.00 -1.10 0.00 0.00 41.96 40.98 1wa8 s TYR 82 CO 0.00 -0.62 0.00 -1.13 -2.51 0.00 0.00 175.55 171.29 1wa8 n SER 83 N 5.37 -0.09 -0.95 -0.18 3.41 -1.26 -4.46 113.62 115.46 1wa8 n SER 83 Ca -0.05 0.42 0.03 0.00 -0.26 0.00 0.00 58.87 59.01 1wa8 n SER 83 Cb 0.50 0.32 0.16 0.00 -0.26 0.00 0.00 64.21 64.93 1wa8 n SER 83 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 1wa8 n ARG 84 N -3.36 2.39 -0.35 4.33 1.74 -1.26 -4.41 116.66 115.75 1wa8 n ARG 84 Ca 0.00 -1.25 0.07 0.00 -0.77 0.00 0.00 57.85 55.90 1wa8 n ARG 84 Cb 0.00 -1.67 0.16 0.00 -1.02 0.00 0.00 32.46 29.93 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1wa8 h ALA 85 N 3.01 0.73 0.13 7.54 0.00 -1.95 1.55 119.26 130.27 1wa8 h ALA 85 Ca 0.00 0.37 -0.01 0.00 0.00 0.00 0.00 54.91 55.28 1wa8 h ALA 85 Cb 0.94 0.71 0.00 0.00 0.00 0.00 0.00 17.79 19.44 1wa8 h ALA 85 CO 0.15 -0.42 -0.06 0.22 0.00 0.00 0.00 179.25 179.15 1wa8 h ASP 86 N 0.00 -0.15 -0.68 0.00 1.82 -2.00 -3.25 116.42 112.16 1wa8 h ASP 86 Ca 0.49 -0.39 0.14 0.00 -0.39 0.00 0.00 57.03 56.87 1wa8 h ASP 86 Cb 0.80 0.04 -0.13 0.00 0.68 0.00 0.00 39.33 40.72 1wa8 h ASP 86 CO -0.99 0.37 -0.16 -0.08 -1.61 0.00 0.00 179.24 176.77 1wa8 h GLU 87 N -0.73 0.00 -0.84 0.28 4.81 -0.89 -0.23 114.58 116.97 1wa8 h GLU 87 Ca -0.02 -0.00 0.12 0.00 -0.13 0.00 0.00 59.36 59.33 1wa8 h GLU 87 Cb 0.53 -0.00 -0.13 0.00 0.63 0.00 0.00 28.75 29.78 1wa8 h GLU 87 CO 0.03 0.00 -0.45 1.49 -0.73 0.00 0.00 179.01 179.36 1wa8 h GLU 88 N 0.00 -0.08 -0.79 1.92 4.57 0.20 0.58 114.58 120.99 1wa8 h GLU 88 Ca 0.33 0.01 0.18 0.00 -1.18 0.00 0.00 59.36 58.70 1wa8 h GLU 88 Cb 0.50 0.02 -0.14 0.00 -0.16 0.00 0.00 28.75 28.97 1wa8 h GLU 88 CO -0.70 -0.05 0.01 1.96 -1.18 0.00 0.00 179.01 179.05 1wa8 h GLN 89 N -0.08 0.10 -0.21 1.92 4.20 -1.08 1.28 115.11 121.24 1wa8 h GLN 89 Ca 0.25 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.96 1wa8 h GLN 89 Cb 0.54 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.29 1wa8 h GLN 89 CO -0.87 0.06 0.13 1.96 -0.67 0.00 0.00 178.83 179.45 1wa8 h GLN 90 N 0.10 0.26 0.00 1.46 4.20 0.21 -0.31 115.11 121.03 1wa8 h GLN 90 Ca 0.44 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 59.13 1wa8 h GLN 90 Cb 0.78 -0.06 0.00 0.00 0.30 0.00 0.00 27.48 28.50 1wa8 h GLN 90 CO -0.69 0.17 0.00 1.04 -0.67 0.00 0.00 178.83 178.68 1wa8 n GLN 91 N -4.96 0.24 -1.36 1.46 6.02 0.78 -2.59 117.38 116.97 1wa8 n GLN 91 Ca -0.03 0.09 -0.23 0.00 -0.01 0.00 0.00 57.00 56.83 1wa8 n GLN 91 Cb 0.03 -1.50 0.11 0.00 1.02 0.00 0.00 30.24 29.90 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 -1.33 5.38 -1.00 -1.58 0.00 0.41 -4.64 120.51 117.74 1wa8 n ALA 92 Ca 0.09 -3.40 0.00 0.00 0.00 0.00 0.00 53.44 50.13 1wa8 n ALA 92 Cb 0.19 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.56 1wa8 n ALA 92 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.50 178.97 1wa8 n LEU 93 N -0.95 0.00 0.13 0.00 -0.00 -1.07 -4.80 117.00 110.31 1wa8 n LEU 93 Ca 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.51 1wa8 n LEU 93 Cb 0.98 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 44.40 1wa8 n LEU 93 CO 0.51 0.00 0.00 -0.24 -0.00 0.00 0.00 177.39 177.66 1wa8 n SER 94 N 0.00 -1.24 0.00 1.45 2.88 -1.26 -4.74 113.62 110.71 1wa8 n SER 94 Ca 0.00 0.47 0.00 0.00 -1.33 0.00 0.00 58.87 58.01 1wa8 n SER 94 Cb 0.00 1.31 0.00 0.00 -0.75 0.00 0.00 64.21 64.77 1wa8 n SER 94 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1wa8 n SER 95 N -3.20 0.00 0.00 -3.46 7.64 -1.26 0.20 113.62 113.54 1wa8 n SER 95 Ca 0.00 0.86 0.06 0.00 1.01 0.00 0.00 58.87 60.80 1wa8 n SER 95 Cb 0.00 -0.36 0.28 0.00 -1.01 0.00 0.00 64.21 63.12 1wa8 n SER 95 CO 0.00 0.00 0.00 1.67 -3.01 0.00 0.00 175.04 173.70 1wa8 n GLN 96 N -2.26 0.08 -2.41 1.43 0.00 -1.26 -4.67 117.38 108.29 1wa8 n GLN 96 Ca 0.00 0.24 -0.43 0.00 -0.00 0.00 0.00 57.00 56.81 1wa8 n GLN 96 Cb 0.00 -1.50 -0.02 0.00 0.00 0.00 0.00 30.24 28.72 1wa8 n GLN 96 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.06 178.47 1wa8 s MET 97 N -2.81 4.29 7.30 3.69 1.75 0.13 -4.73 119.30 128.93 1wa8 s MET 97 Ca 0.08 1.71 0.00 0.00 -1.25 0.00 0.00 55.69 56.23 1wa8 s MET 97 Cb 0.08 -3.65 0.00 0.00 2.84 0.00 0.00 34.83 34.10 1wa8 s MET 97 CO 0.20 -0.57 0.00 0.41 -0.65 0.00 0.00 175.02 174.41 1wa8 n GLY 98 N 3.51 2.84 0.31 2.11 0.00 -1.26 -4.83 105.19 107.87 1wa8 n GLY 98 Ca 0.12 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.29 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65