#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 -1.01 -2.60 0.00 4.39 -2.06 -3.33 114.58 109.96 1wa8 h GLU 2 Ca 0.00 0.07 -0.70 0.00 0.34 0.00 0.00 59.36 59.07 1wa8 h GLU 2 Cb 0.00 0.23 -0.35 0.00 -0.10 0.00 0.00 28.75 28.53 1wa8 h GLU 2 CO 0.00 -0.67 0.05 0.00 -1.16 0.00 0.00 179.01 177.23 1wa8 n MET 3 N -5.00 3.39 0.01 2.33 0.00 -1.26 -4.74 117.12 111.86 1wa8 n MET 3 Ca -0.13 -4.61 -0.21 0.00 0.00 0.00 0.00 57.70 52.75 1wa8 n MET 3 Cb 0.41 -2.38 -0.14 0.00 0.00 0.00 0.00 33.22 31.11 1wa8 n MET 3 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 175.97 177.54 1wa8 h LYS 4 N 4.87 0.27 -0.00 3.17 2.10 -2.01 -3.40 116.57 121.57 1wa8 h LYS 4 Ca 0.20 -0.46 0.00 0.00 -2.00 0.00 0.00 60.65 58.39 1wa8 h LYS 4 Cb 0.65 0.17 0.00 0.00 -0.90 0.00 0.00 32.23 32.15 1wa8 h LYS 4 CO 1.06 1.20 -0.05 0.25 -2.00 0.00 0.00 179.45 179.90 1wa8 n THR 5 N -3.47 0.00 -1.44 0.07 -2.24 -1.26 -4.84 114.28 101.10 1wa8 n THR 5 Ca -0.30 -0.47 -0.53 0.00 -2.27 0.00 0.00 64.05 60.47 1wa8 n THR 5 Cb 1.05 1.01 -0.05 0.00 -2.10 0.00 0.00 70.33 70.23 1wa8 n THR 5 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1wa8 n ASP 6 N -0.78 -0.63 0.31 3.42 9.92 -1.26 -4.51 116.55 123.01 1wa8 n ASP 6 Ca 0.00 1.14 0.17 0.00 -0.53 0.00 0.00 54.79 55.57 1wa8 n ASP 6 Cb 0.03 -0.93 0.85 0.00 -0.64 0.00 0.00 41.12 40.42 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1wa8 h ALA 7 N 1.98 1.40 -0.08 2.24 0.00 -1.87 0.38 119.26 123.31 1wa8 h ALA 7 Ca -0.39 -0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.42 1wa8 h ALA 7 Cb 1.43 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.22 1wa8 h ALA 7 CO 0.61 -0.33 -0.31 0.00 0.00 0.00 0.00 179.25 179.21 1wa8 h ALA 8 N 1.42 0.15 -0.03 0.00 0.00 -1.81 0.24 119.26 119.23 1wa8 h ALA 8 Ca 0.02 -0.43 -0.12 0.00 0.00 0.00 0.00 54.91 54.38 1wa8 h ALA 8 Cb 0.64 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 1wa8 h ALA 8 CO -0.00 0.19 -0.53 0.00 0.00 0.00 0.00 179.25 178.91 1wa8 h THR 9 N -0.12 1.37 0.19 0.00 1.03 -0.64 -1.76 112.91 112.98 1wa8 h THR 9 Ca -0.02 -1.81 -0.01 0.00 -0.01 0.00 0.00 66.41 64.57 1wa8 h THR 9 Cb 0.95 1.94 0.00 0.00 -1.07 0.00 0.00 68.15 69.98 1wa8 h THR 9 CO 0.07 0.52 -0.09 -0.07 -0.01 0.00 0.00 175.52 175.94 1wa8 h LEU 10 N 0.06 -0.22 -2.00 0.00 3.38 -0.92 -2.92 115.31 112.68 1wa8 h LEU 10 Ca -0.00 -0.22 0.13 0.00 0.09 0.00 0.00 57.88 57.88 1wa8 h LEU 10 Cb 0.95 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.74 1wa8 h LEU 10 CO 0.07 0.32 0.44 0.00 0.09 0.00 0.00 178.44 179.36 1wa8 h ALA 11 N -0.67 2.23 -0.38 1.53 0.00 -0.55 3.67 119.26 125.10 1wa8 h ALA 11 Ca -0.03 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.74 1wa8 h ALA 11 Cb 0.43 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1wa8 h ALA 11 CO 0.04 -0.67 -0.29 0.37 0.00 0.00 0.00 179.25 178.70 1wa8 h GLN 12 N 0.00 0.81 0.00 0.00 4.15 -1.28 -1.64 115.11 117.15 1wa8 h GLN 12 Ca 0.22 -0.36 -0.42 0.00 0.77 0.00 0.00 58.65 58.85 1wa8 h GLN 12 Cb 1.09 -0.02 -0.06 0.00 0.21 0.00 0.00 27.48 28.70 1wa8 h GLN 12 CO -0.00 0.99 -2.32 0.39 -1.93 0.00 0.00 178.83 175.97 1wa8 n GLU 13 N -4.08 0.60 -0.05 1.69 -0.58 0.17 -4.23 120.64 114.16 1wa8 n GLU 13 Ca -0.01 0.30 -0.08 0.00 -0.42 0.00 0.00 57.16 56.96 1wa8 n GLU 13 Cb 0.48 -1.54 -0.02 0.00 -0.57 0.00 0.00 31.44 29.79 1wa8 n GLU 13 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1wa8 h ALA 14 N -0.80 -0.12 -1.18 0.62 0.00 0.65 0.47 119.26 118.91 1wa8 h ALA 14 Ca -0.63 0.08 0.34 0.00 0.00 0.00 0.00 54.91 54.70 1wa8 h ALA 14 Cb 1.60 0.48 -0.05 0.00 0.00 0.00 0.00 17.79 19.83 1wa8 h ALA 14 CO -0.35 -0.66 0.85 0.78 0.00 0.00 0.00 179.25 179.87 1wa8 h GLY 15 N -0.24 0.02 1.17 0.00 0.00 -1.39 0.93 103.07 103.57 1wa8 h GLY 15 Ca 0.13 -0.00 -0.30 0.00 0.00 0.00 0.00 47.33 47.16 1wa8 h GLY 15 CO -0.37 -0.00 -1.58 -0.57 0.00 0.00 0.00 176.54 174.01 1wa8 h ASN 16 N 0.01 0.29 0.33 0.19 -1.24 -0.62 -3.37 115.58 111.16 1wa8 h ASN 16 Ca 0.56 -0.45 -0.02 0.00 0.71 0.00 0.00 56.30 57.10 1wa8 h ASN 16 Cb 2.24 -0.10 0.00 0.00 0.73 0.00 0.00 38.32 41.20 1wa8 h ASN 16 CO -0.01 1.38 -0.16 0.15 -1.29 0.00 0.00 177.43 177.51 1wa8 h PHE 17 N 0.05 -0.40 -1.71 0.67 3.57 0.50 -2.54 116.94 117.08 1wa8 h PHE 17 Ca -0.25 -0.01 0.50 0.00 3.53 0.00 0.00 57.97 61.74 1wa8 h PHE 17 Cb 2.00 0.13 -0.08 0.00 2.79 0.00 0.00 35.95 40.80 1wa8 h PHE 17 CO 0.05 -0.16 1.22 0.39 -2.23 0.00 0.00 178.31 177.58 1wa8 n GLU 18 N -5.22 -0.00 -0.04 1.11 1.02 0.68 0.31 120.64 118.50 1wa8 n GLU 18 Ca -0.10 0.98 -0.15 0.00 -0.02 0.00 0.00 57.16 57.88 1wa8 n GLU 18 Cb 0.23 -2.23 -0.09 0.00 -0.02 0.00 0.00 31.44 29.34 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 0.35 -0.38 3.49 2.43 -1.63 0.34 114.38 118.97 1wa8 h ARG 19 Ca 0.83 -0.26 -0.03 0.00 -0.81 0.00 0.00 59.98 59.72 1wa8 h ARG 19 Cb 3.28 0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 32.86 1wa8 h ARG 19 CO -0.06 0.88 0.12 0.82 -1.51 0.00 0.00 179.97 180.22 1wa8 h ILE 20 N -0.12 1.21 0.45 1.20 2.04 0.48 0.28 117.51 123.06 1wa8 h ILE 20 Ca -0.01 -0.70 -0.02 0.00 1.00 0.00 0.00 64.86 65.13 1wa8 h ILE 20 Cb 0.91 0.96 0.00 0.00 -0.74 0.00 0.00 36.82 37.96 1wa8 h ILE 20 CO 0.06 0.24 -0.21 0.28 0.00 0.00 0.00 178.15 178.52 1wa8 h SER 21 N 0.46 -0.51 -0.01 1.72 0.02 -0.84 0.40 113.55 114.78 1wa8 h SER 21 Ca 0.12 -0.03 0.03 0.00 -0.84 0.00 0.00 61.79 61.07 1wa8 h SER 21 Cb 0.26 0.13 -0.03 0.00 0.14 0.00 0.00 62.40 62.90 1wa8 h SER 21 CO -0.00 -0.29 -0.17 1.23 -1.14 0.00 0.00 176.83 176.46 1wa8 h GLY 22 N -0.69 -0.21 0.75 -3.77 0.00 -0.86 -1.31 103.07 96.97 1wa8 h GLY 22 Ca -0.06 0.20 0.05 0.00 0.00 0.00 0.00 47.33 47.52 1wa8 h GLY 22 CO 0.10 -0.16 0.42 -1.80 0.00 0.00 0.00 176.54 175.10 1wa8 h ASP 23 N -0.27 0.66 -0.68 0.19 3.58 -0.39 0.14 116.42 119.65 1wa8 h ASP 23 Ca 0.06 0.02 0.13 0.00 0.42 0.00 0.00 57.03 57.66 1wa8 h ASP 23 Cb 0.34 -0.12 -0.09 0.00 1.72 0.00 0.00 39.33 41.18 1wa8 h ASP 23 CO -0.17 0.43 0.20 -0.07 -2.88 0.00 0.00 179.24 176.75 1wa8 h LEU 24 N 0.79 0.10 -0.85 2.28 3.38 0.58 0.57 115.31 122.16 1wa8 h LEU 24 Ca 0.31 0.12 -0.12 0.00 0.09 0.00 0.00 57.88 58.27 1wa8 h LEU 24 Cb 0.13 0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.00 1wa8 h LEU 24 CO -0.16 0.03 -0.51 0.50 0.09 0.00 0.00 178.44 178.40 1wa8 h LYS 25 N 0.32 0.16 0.56 1.13 3.64 -0.13 -2.08 116.57 120.17 1wa8 h LYS 25 Ca 0.37 -0.09 -0.03 0.00 -1.27 0.00 0.00 60.65 59.63 1wa8 h LYS 25 Cb 0.57 0.01 0.01 0.00 -0.41 0.00 0.00 32.23 32.40 1wa8 h LYS 25 CO -0.42 0.63 -0.27 1.15 -2.27 0.00 0.00 179.45 178.27 1wa8 h THR 26 N 0.13 0.37 -0.30 1.00 2.02 0.25 -0.60 112.91 115.78 1wa8 h THR 26 Ca 0.00 -0.29 0.05 0.00 0.77 0.00 0.00 66.41 66.94 1wa8 h THR 26 Cb 0.94 0.47 -0.05 0.00 -1.74 0.00 0.00 68.15 67.78 1wa8 h THR 26 CO 0.07 0.04 -0.00 1.56 0.37 0.00 0.00 175.52 177.56 1wa8 h GLN 27 N -0.95 0.08 -0.54 6.66 7.50 -0.12 0.32 115.11 128.06 1wa8 h GLN 27 Ca -0.08 -0.01 0.10 0.00 0.50 0.00 0.00 58.65 59.17 1wa8 h GLN 27 Cb 0.64 -0.02 -0.08 0.00 0.05 0.00 0.00 27.48 28.07 1wa8 h GLN 27 CO 0.13 0.06 0.10 0.82 -1.50 0.00 0.00 178.83 178.43 1wa8 h ILE 28 N 0.09 0.68 -0.93 2.54 2.04 -1.35 0.15 117.51 120.73 1wa8 h ILE 28 Ca 0.14 -0.08 0.03 0.00 1.00 0.00 0.00 64.86 65.96 1wa8 h ILE 28 Cb 0.19 0.42 -0.05 0.00 -0.74 0.00 0.00 36.82 36.64 1wa8 h ILE 28 CO -0.24 0.04 0.60 -0.78 0.00 0.00 0.00 178.15 177.77 1wa8 h ASP 29 N 0.24 1.01 -0.21 1.72 3.58 -0.07 0.21 116.42 122.89 1wa8 h ASP 29 Ca 0.28 -0.01 0.04 0.00 0.42 0.00 0.00 57.03 57.76 1wa8 h ASP 29 Cb 0.39 -0.23 -0.04 0.00 1.72 0.00 0.00 39.33 41.18 1wa8 h ASP 29 CO -0.37 0.69 -0.02 1.56 -2.88 0.00 0.00 179.24 178.22 1wa8 h GLN 30 N 1.17 0.04 0.57 0.28 1.08 0.13 0.37 115.11 118.74 1wa8 h GLN 30 Ca 0.37 -0.00 -0.03 0.00 -1.45 0.00 0.00 58.65 57.54 1wa8 h GLN 30 Cb 0.00 -0.01 0.01 0.00 -0.05 0.00 0.00 27.48 27.43 1wa8 h GLN 30 CO -0.12 0.02 -0.27 0.28 -0.95 0.00 0.00 178.83 177.79 1wa8 h VAL 31 N 0.04 0.35 -1.05 -0.54 2.07 -0.46 1.09 116.25 117.75 1wa8 h VAL 31 Ca 0.10 -0.28 0.28 0.00 0.82 0.00 0.00 66.70 67.62 1wa8 h VAL 31 Cb 0.13 0.45 -0.11 0.00 -1.52 0.00 0.00 31.29 30.24 1wa8 h VAL 31 CO -0.18 0.04 0.65 -0.33 0.02 0.00 0.00 177.57 177.76 1wa8 h GLU 32 N -0.96 0.42 0.08 1.57 5.08 -0.43 1.85 114.58 122.19 1wa8 h GLU 32 Ca -0.08 -0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 58.25 1wa8 h GLU 32 Cb 0.65 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.80 1wa8 h GLU 32 CO 0.13 0.28 -0.04 1.03 -1.00 0.00 0.00 179.01 179.41 1wa8 h SER 33 N 0.43 -0.09 -0.80 1.42 0.87 0.02 -3.26 113.55 112.14 1wa8 h SER 33 Ca 0.65 -0.36 0.11 0.00 -1.23 0.00 0.00 61.79 60.97 1wa8 h SER 33 Cb 1.51 0.02 -0.08 0.00 -0.44 0.00 0.00 62.40 63.41 1wa8 h SER 33 CO -0.41 0.55 0.42 0.74 -0.53 0.00 0.00 176.83 177.61 1wa8 h THR 34 N -0.97 0.82 -0.62 2.23 2.02 0.24 0.38 112.91 117.01 1wa8 h THR 34 Ca -0.01 -0.23 0.18 0.00 0.77 0.00 0.00 66.41 67.12 1wa8 h THR 34 Cb 0.44 0.09 -0.02 0.00 -1.74 0.00 0.00 68.15 66.91 1wa8 h THR 34 CO 0.02 0.12 0.53 0.00 0.37 0.00 0.00 175.52 176.56 1wa8 h ALA 35 N 1.49 2.46 -0.77 6.16 0.00 0.27 0.36 119.26 129.24 1wa8 h ALA 35 Ca 0.41 -0.02 0.13 0.00 0.00 0.00 0.00 54.91 55.42 1wa8 h ALA 35 Cb 0.47 0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.26 1wa8 h ALA 35 CO -0.30 -0.85 0.51 0.78 0.00 0.00 0.00 179.25 179.38 1wa8 h GLY 36 N 0.00 0.87 1.68 0.00 0.00 -0.26 0.79 103.07 106.15 1wa8 h GLY 36 Ca 0.30 -0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.39 1wa8 h GLY 36 CO -0.00 0.10 -0.16 1.44 0.00 0.00 0.00 176.54 177.92 1wa8 n SER 37 N -4.50 0.16 -0.06 0.19 7.64 0.13 -2.91 113.62 114.26 1wa8 n SER 37 Ca 0.14 0.26 -0.05 0.00 1.01 0.00 0.00 58.87 60.23 1wa8 n SER 37 Cb 0.44 -0.26 -0.02 0.00 -1.01 0.00 0.00 64.21 63.36 1wa8 n SER 37 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1wa8 n LEU 38 N -1.50 1.53 -0.24 -3.43 7.99 0.22 -3.56 117.00 118.00 1wa8 n LEU 38 Ca 0.07 0.48 0.28 0.00 -0.01 0.00 0.00 56.01 56.83 1wa8 n LEU 38 Cb 0.34 -0.77 0.67 0.00 -0.11 0.00 0.00 43.42 43.55 1wa8 n LEU 38 CO 0.30 -0.43 1.26 0.06 -1.51 0.00 0.00 177.39 177.07 1wa8 h GLN 39 N -0.83 0.11 -0.00 3.23 3.07 -0.06 2.16 115.11 122.79 1wa8 h GLN 39 Ca 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 58.65 58.73 1wa8 h GLN 39 Cb 0.54 -0.02 0.00 0.00 0.08 0.00 0.00 27.48 28.08 1wa8 h GLN 39 CO 0.00 0.07 -0.07 0.41 0.09 0.00 0.00 178.83 179.33 1wa8 n GLY 40 N -1.67 -0.85 2.70 0.06 0.00 -1.15 -4.53 105.19 99.76 1wa8 n GLY 40 Ca 0.21 -0.27 -0.30 0.00 0.00 0.00 0.00 46.02 45.66 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 -2.33 0.71 0.10 1.61 1.11 0.73 -5.05 119.66 116.54 1wa8 s GLN 41 Ca 0.34 -1.14 -0.25 0.00 0.01 0.00 0.00 55.36 54.32 1wa8 s GLN 41 Cb 0.21 -1.91 0.08 0.00 -1.01 0.00 0.00 33.01 30.38 1wa8 s GLN 41 CO 0.44 -1.02 0.69 -1.58 0.01 0.00 0.00 175.29 173.82 1wa8 s TRP 42 N 1.49 -0.49 -0.46 0.91 0.52 -1.25 -4.75 118.94 114.92 1wa8 s TRP 42 Ca 0.11 0.32 0.09 0.00 0.02 0.00 0.00 56.10 56.65 1wa8 s TRP 42 Cb -0.18 0.55 0.34 0.00 -1.15 0.00 0.00 33.47 33.02 1wa8 s TRP 42 CO -0.22 -0.75 0.80 0.54 0.02 0.00 0.00 176.95 177.34 1wa8 n ARG 43 N -0.29 1.82 -0.65 4.98 5.12 -1.26 -4.91 116.66 121.48 1wa8 n ARG 43 Ca -0.15 -3.95 0.01 0.00 -1.93 0.00 0.00 57.85 51.84 1wa8 n ARG 43 Cb 0.64 -1.89 -0.01 0.00 -1.16 0.00 0.00 32.46 30.04 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 0.17 -3.26 5.20 -0.13 0.00 -1.26 -4.70 105.19 101.21 1wa8 n GLY 44 Ca 0.27 -1.14 0.00 0.00 0.00 0.00 0.00 46.02 45.15 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 -2.16 0.00 -0.24 4.61 0.00 -1.26 -3.47 120.51 117.99 1wa8 n ALA 45 Ca -0.01 0.00 0.24 0.00 0.00 0.00 0.00 53.44 53.68 1wa8 n ALA 45 Cb 0.22 0.00 0.61 0.00 0.00 0.00 0.00 19.45 20.28 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 -0.65 2.51 0.07 0.00 0.00 -1.98 0.55 119.26 119.76 1wa8 h ALA 46 Ca 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 46 Cb 0.00 0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1wa8 h ALA 46 CO 0.00 -0.81 -0.03 0.78 0.00 0.00 0.00 179.25 179.18 1wa8 h GLY 47 N 0.22 -0.10 0.76 0.00 0.00 -1.89 0.14 103.07 102.21 1wa8 h GLY 47 Ca 0.48 0.04 0.17 0.00 0.00 0.00 0.00 47.33 48.02 1wa8 h GLY 47 CO -0.12 -0.04 0.45 -0.91 0.00 0.00 0.00 176.54 175.93 1wa8 h THR 48 N -0.13 0.64 -0.03 4.70 1.35 -1.75 2.12 112.91 119.81 1wa8 h THR 48 Ca -0.01 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.84 1wa8 h THR 48 Cb 0.07 0.68 -0.00 0.00 -1.73 0.00 0.00 68.15 67.17 1wa8 h THR 48 CO 0.02 0.00 -0.01 0.00 -0.25 0.00 0.00 175.52 175.27 1wa8 h ALA 49 N 1.66 0.04 0.09 6.62 0.00 0.11 -1.48 119.26 126.30 1wa8 h ALA 49 Ca 0.28 -0.21 -0.00 0.00 0.00 0.00 0.00 54.91 54.98 1wa8 h ALA 49 Cb 1.19 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.97 1wa8 h ALA 49 CO -0.00 -0.24 -0.04 0.00 0.00 0.00 0.00 179.25 178.96 1wa8 h ALA 50 N 0.62 -0.12 -1.00 0.00 0.00 0.12 -1.60 119.26 117.28 1wa8 h ALA 50 Ca 0.01 -0.06 0.39 0.00 0.00 0.00 0.00 54.91 55.24 1wa8 h ALA 50 Cb 0.42 0.05 -0.17 0.00 0.00 0.00 0.00 17.79 18.09 1wa8 h ALA 50 CO 0.00 -0.12 0.53 -0.56 0.00 0.00 0.00 179.25 179.11 1wa8 h GLN 51 N -1.03 0.09 -0.04 0.00 -0.00 0.32 1.65 115.11 116.11 1wa8 h GLN 51 Ca -0.01 -0.01 -0.10 0.00 -0.00 0.00 0.00 58.65 58.53 1wa8 h GLN 51 Cb 0.17 -0.02 0.01 0.00 -0.00 0.00 0.00 27.48 27.63 1wa8 h GLN 51 CO 0.02 0.06 -0.35 0.00 -0.00 0.00 0.00 178.83 178.56 1wa8 h ALA 52 N 1.96 0.10 0.00 0.06 0.00 -1.35 -1.90 119.26 118.12 1wa8 h ALA 52 Ca 0.81 -0.47 -0.01 0.00 0.00 0.00 0.00 54.91 55.24 1wa8 h ALA 52 Cb 2.05 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.84 1wa8 h ALA 52 CO -0.73 0.19 -0.02 0.00 0.00 0.00 0.00 179.25 178.69 1wa8 h ALA 53 N 0.37 1.80 -0.08 0.00 0.00 0.21 -0.45 119.26 121.11 1wa8 h ALA 53 Ca -0.03 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.71 1wa8 h ALA 53 Cb 1.04 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.83 1wa8 h ALA 53 CO 0.07 0.03 -0.52 0.28 0.00 0.00 0.00 179.25 179.11 1wa8 h VAL 54 N 0.00 1.38 0.38 0.00 2.07 0.20 -1.46 116.25 118.82 1wa8 h VAL 54 Ca -0.00 -1.88 -0.01 0.00 0.82 0.00 0.00 66.70 65.63 1wa8 h VAL 54 Cb 0.05 2.30 -0.01 0.00 -1.52 0.00 0.00 31.29 32.11 1wa8 h VAL 54 CO 0.00 0.56 -0.25 0.58 0.02 0.00 0.00 177.57 178.48 1wa8 h VAL 55 N 0.05 0.48 -0.09 2.57 2.07 -0.41 1.16 116.25 122.08 1wa8 h VAL 55 Ca -0.04 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.51 1wa8 h VAL 55 Cb 1.18 0.48 -0.04 0.00 -1.52 0.00 0.00 31.29 31.39 1wa8 h VAL 55 CO 0.11 0.00 -0.15 0.03 0.02 0.00 0.00 177.57 177.58 1wa8 h ARG 56 N -0.61 -0.19 -0.68 1.57 -0.00 -1.20 0.13 114.38 113.40 1wa8 h ARG 56 Ca -0.04 0.01 0.00 0.00 -0.50 0.00 0.00 59.98 59.46 1wa8 h ARG 56 Cb 0.51 0.04 -0.03 0.00 0.00 0.00 0.00 29.97 30.49 1wa8 h ARG 56 CO 0.03 -0.13 0.43 0.35 0.00 0.00 0.00 179.97 180.66 1wa8 h PHE 57 N -0.20 0.88 0.49 3.04 3.57 -1.04 -1.12 116.94 122.56 1wa8 h PHE 57 Ca 0.08 0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.58 1wa8 h PHE 57 Cb 0.31 -0.29 -0.01 0.00 2.79 0.00 0.00 35.95 38.75 1wa8 h PHE 57 CO -0.25 0.58 -0.36 1.96 -2.23 0.00 0.00 178.31 178.01 1wa8 h GLN 58 N 0.93 -0.81 -0.28 1.11 4.20 0.21 0.53 115.11 121.00 1wa8 h GLN 58 Ca 0.25 0.05 0.08 0.00 0.06 0.00 0.00 58.65 59.10 1wa8 h GLN 58 Cb -0.07 0.18 -0.01 0.00 0.30 0.00 0.00 27.48 27.88 1wa8 h GLN 58 CO -0.05 -0.54 0.25 0.93 -0.67 0.00 0.00 178.83 178.76 1wa8 h GLU 59 N -0.84 0.00 0.00 1.46 4.39 -0.60 0.45 114.58 119.45 1wa8 h GLU 59 Ca -0.05 0.00 -0.18 0.00 0.34 0.00 0.00 59.36 59.47 1wa8 h GLU 59 Cb 0.71 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.33 1wa8 h GLU 59 CO 0.01 0.00 -0.88 0.00 -1.16 0.00 0.00 179.01 176.99 1wa8 h ALA 60 N 1.76 0.45 -0.25 3.43 0.00 0.01 -3.21 119.26 121.45 1wa8 h ALA 60 Ca 0.14 -0.79 0.05 0.00 0.00 0.00 0.00 54.91 54.30 1wa8 h ALA 60 Cb 0.64 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.26 1wa8 h ALA 60 CO -0.00 1.08 -0.03 0.00 0.00 0.00 0.00 179.25 180.30 1wa8 h ALA 61 N 1.14 0.20 -0.23 0.00 0.00 0.48 -0.37 119.26 120.48 1wa8 h ALA 61 Ca -0.01 0.08 0.02 0.00 0.00 0.00 0.00 54.91 55.00 1wa8 h ALA 61 Cb 1.67 0.15 -0.02 0.00 0.00 0.00 0.00 17.79 19.58 1wa8 h ALA 61 CO 0.11 -0.44 0.10 -0.91 0.00 0.00 0.00 179.25 178.11 1wa8 h ASN 62 N 0.04 0.13 -0.91 0.00 2.35 -1.58 0.42 115.58 116.03 1wa8 h ASN 62 Ca 0.12 0.02 0.20 0.00 -0.55 0.00 0.00 56.30 56.08 1wa8 h ASN 62 Cb 0.16 -0.00 -0.11 0.00 0.05 0.00 0.00 38.32 38.42 1wa8 h ASN 62 CO -0.22 0.11 0.46 0.11 -1.65 0.00 0.00 177.43 176.24 1wa8 h LYS 63 N 0.21 0.53 -0.03 0.81 1.57 -1.36 0.64 116.57 118.95 1wa8 h LYS 63 Ca 0.10 -0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.82 1wa8 h LYS 63 Cb 0.05 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.24 1wa8 h LYS 63 CO -0.09 0.35 -0.08 1.96 -0.57 0.00 0.00 179.45 181.02 1wa8 h GLN 64 N 0.54 0.11 -0.56 3.15 1.08 0.01 -2.06 115.11 117.39 1wa8 h GLN 64 Ca 0.54 -0.08 0.14 0.00 -1.45 0.00 0.00 58.65 57.81 1wa8 h GLN 64 Cb 0.93 0.01 -0.03 0.00 -0.05 0.00 0.00 27.48 28.34 1wa8 h GLN 64 CO -0.45 0.68 0.39 0.87 -0.95 0.00 0.00 178.83 179.38 1wa8 h LYS 65 N -0.44 0.10 0.21 1.46 6.56 0.14 0.55 116.57 125.15 1wa8 h LYS 65 Ca -0.00 -0.01 -0.01 0.00 -1.06 0.00 0.00 60.65 59.57 1wa8 h LYS 65 Cb 0.68 -0.02 0.00 0.00 -0.57 0.00 0.00 32.23 32.33 1wa8 h LYS 65 CO 0.02 0.06 -0.10 0.37 -2.06 0.00 0.00 179.45 177.74 1wa8 h GLN 66 N 0.10 -0.27 0.00 3.15 -0.00 0.34 -2.32 115.11 116.11 1wa8 h GLN 66 Ca 0.27 0.02 -0.00 0.00 -0.00 0.00 0.00 58.65 58.93 1wa8 h GLN 66 Cb 0.92 0.06 -0.00 0.00 0.00 0.00 0.00 27.48 28.47 1wa8 h GLN 66 CO -0.03 0.12 -0.01 0.93 0.00 0.00 0.00 178.83 179.84 1wa8 h GLU 67 N -0.86 0.00 0.44 1.69 3.07 -0.57 0.14 114.58 118.49 1wa8 h GLU 67 Ca -0.03 0.00 -0.02 0.00 -0.50 0.00 0.00 59.36 58.81 1wa8 h GLU 67 Cb 0.51 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.43 1wa8 h GLU 67 CO 0.05 0.01 -0.21 1.25 -1.40 0.00 0.00 179.01 178.71 1wa8 h LEU 68 N 0.00 -0.50 0.06 1.33 5.85 0.15 -1.44 115.31 120.76 1wa8 h LEU 68 Ca -0.00 0.01 -0.00 0.00 0.84 0.00 0.00 57.88 58.73 1wa8 h LEU 68 Cb 0.18 0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.34 1wa8 h LEU 68 CO 0.00 -0.07 -0.03 -0.78 -0.34 0.00 0.00 178.44 177.22 1wa8 h ASP 69 N -1.16 -0.07 -0.60 1.25 3.58 -1.16 1.06 116.42 119.32 1wa8 h ASP 69 Ca -0.06 -0.08 0.12 0.00 0.42 0.00 0.00 57.03 57.43 1wa8 h ASP 69 Cb 0.45 0.02 -0.11 0.00 1.72 0.00 0.00 39.33 41.41 1wa8 h ASP 69 CO 0.10 0.03 -0.11 1.05 -2.88 0.00 0.00 179.24 177.43 1wa8 h GLU 70 N -0.17 0.03 0.15 0.28 4.11 -0.85 2.32 114.58 120.45 1wa8 h GLU 70 Ca -0.01 -0.00 -0.01 0.00 0.07 0.00 0.00 59.36 59.41 1wa8 h GLU 70 Cb 0.15 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.39 1wa8 h GLU 70 CO 0.01 0.02 -0.07 0.82 0.07 0.00 0.00 179.01 179.86 1wa8 h ILE 71 N 0.03 0.97 -0.20 -1.06 2.04 -0.99 0.80 117.51 119.11 1wa8 h ILE 71 Ca 0.30 -1.00 0.06 0.00 1.00 0.00 0.00 64.86 65.21 1wa8 h ILE 71 Cb 0.46 1.54 -0.01 0.00 -0.74 0.00 0.00 36.82 38.08 1wa8 h ILE 71 CO -0.59 0.22 0.26 0.77 0.00 0.00 0.00 178.15 178.81 1wa8 h SER 72 N -0.72 0.00 0.36 1.72 4.64 0.20 0.16 113.55 119.90 1wa8 h SER 72 Ca -0.02 0.00 -0.31 0.00 -0.47 0.00 0.00 61.79 60.99 1wa8 h SER 72 Cb 0.51 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.55 1wa8 h SER 72 CO 0.03 0.00 -1.89 0.41 -0.87 0.00 0.00 176.83 174.51 1wa8 n THR 73 N -3.62 1.55 -0.07 2.95 -1.04 0.77 -3.64 114.28 111.19 1wa8 n THR 73 Ca 0.02 -0.81 -0.09 0.00 -2.04 0.00 0.00 64.05 61.13 1wa8 n THR 73 Cb 0.38 -0.90 -0.03 0.00 -1.82 0.00 0.00 70.33 67.96 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 -1.13 -0.43 8.00 2.35 0.36 0.29 115.58 125.03 1wa8 h ASN 74 Ca -0.36 0.18 -0.02 0.00 -0.55 0.00 0.00 56.30 55.55 1wa8 h ASN 74 Cb 2.08 0.50 -0.02 0.00 0.05 0.00 0.00 38.32 40.93 1wa8 h ASN 74 CO 0.07 -0.35 0.18 0.40 -1.65 0.00 0.00 177.43 176.07 1wa8 h ILE 75 N -0.34 1.20 -0.93 2.81 5.03 -1.69 -1.79 117.51 121.80 1wa8 h ILE 75 Ca 0.13 -0.60 0.25 0.00 -0.12 0.00 0.00 64.86 64.52 1wa8 h ILE 75 Cb 0.56 0.80 -0.06 0.00 -3.03 0.00 0.00 36.82 35.09 1wa8 h ILE 75 CO -0.47 0.22 0.64 0.03 -0.68 0.00 0.00 178.15 177.89 1wa8 h ARG 76 N 0.54 0.19 0.00 2.37 2.47 -1.20 1.43 114.38 120.18 1wa8 h ARG 76 Ca 0.14 -0.01 0.00 0.00 -1.26 0.00 0.00 59.98 58.85 1wa8 h ARG 76 Cb 0.18 -0.04 0.00 0.00 -1.65 0.00 0.00 29.97 28.45 1wa8 h ARG 76 CO -0.01 0.12 -0.28 1.96 0.56 0.00 0.00 179.97 182.32 1wa8 h GLN 77 N 0.19 0.00 0.00 0.04 4.20 0.32 -3.21 115.11 116.66 1wa8 h GLN 77 Ca 0.47 0.00 -0.02 0.00 0.06 0.00 0.00 58.65 59.16 1wa8 h GLN 77 Cb 1.52 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 29.30 1wa8 h GLN 77 CO -0.11 0.00 -0.08 0.00 -0.67 0.00 0.00 178.83 177.97 1wa8 h ALA 78 N 2.26 1.50 0.00 3.87 0.00 0.26 -3.45 119.26 123.70 1wa8 h ALA 78 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1wa8 h ALA 78 Cb 0.87 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.65 1wa8 h ALA 78 CO 0.00 0.11 0.00 0.41 0.00 0.00 0.00 179.25 179.77 1wa8 n GLY 79 N -1.02 1.51 3.56 0.00 0.00 -1.16 -5.03 105.19 103.05 1wa8 n GLY 79 Ca -0.02 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.61 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 3.81 0.00 1.61 1.01 -1.25 -4.50 120.40 119.09 1wa8 s VAL 80 Ca 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 61.98 61.38 1wa8 s VAL 80 Cb 0.00 -4.84 0.00 0.00 0.00 0.00 0.00 36.38 31.54 1wa8 s VAL 80 CO 0.00 -1.74 0.53 0.00 0.00 0.00 0.00 175.10 173.89 1wa8 n GLN 81 N 8.92 0.45 -3.56 2.72 10.64 -1.26 -4.85 117.38 130.44 1wa8 n GLN 81 Ca 0.32 -0.61 -0.14 0.00 -1.83 0.00 0.00 57.00 54.74 1wa8 n GLN 81 Cb 0.50 -0.59 -0.06 0.00 -0.86 0.00 0.00 30.24 29.24 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 -0.16 -0.52 0.19 2.61 1.13 -1.26 -4.17 117.35 115.17 1wa8 s TYR 82 Ca 0.00 0.96 0.00 0.00 -1.41 0.00 0.00 57.07 56.62 1wa8 s TYR 82 Cb 0.00 0.41 0.00 0.00 -1.10 0.00 0.00 41.96 41.27 1wa8 s TYR 82 CO 0.00 -0.45 0.00 -1.13 -2.51 0.00 0.00 175.55 171.46 1wa8 n SER 83 N 1.05 0.23 0.00 -0.18 3.41 -1.26 -3.16 113.62 113.71 1wa8 n SER 83 Ca -0.14 0.31 0.00 0.00 -0.26 0.00 0.00 58.87 58.78 1wa8 n SER 83 Cb 0.57 0.13 0.00 0.00 -0.26 0.00 0.00 64.21 64.65 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 -3.33 0.00 0.00 4.33 3.00 -1.26 -4.66 116.66 114.74 1wa8 n ARG 84 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.84 1wa8 n ARG 84 Cb 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 32.46 32.22 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1wa8 n ALA 85 N -1.43 2.66 -2.68 7.54 0.00 -1.26 -4.95 120.51 120.38 1wa8 n ALA 85 Ca 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 53.44 53.37 1wa8 n ALA 85 Cb 0.00 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.49 1wa8 n ALA 85 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1wa8 n ASP 86 N -1.99 1.99 -0.29 0.00 8.00 -1.26 -4.96 116.55 118.05 1wa8 n ASP 86 Ca 0.00 -2.52 -0.08 0.00 0.71 0.00 0.00 54.79 52.90 1wa8 n ASP 86 Cb 0.00 -0.49 -0.07 0.00 -0.02 0.00 0.00 41.12 40.54 1wa8 n ASP 86 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 1wa8 n GLU 87 N -0.40 -0.31 -0.28 -1.24 0.00 -1.26 0.19 120.64 117.35 1wa8 n GLU 87 Ca 0.13 1.15 0.09 0.00 0.00 0.00 0.00 57.16 58.53 1wa8 n GLU 87 Cb 0.81 -1.69 0.24 0.00 0.00 0.00 0.00 31.44 30.80 1wa8 n GLU 87 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.13 178.62 1wa8 h GLU 88 N 0.00 0.29 -0.93 5.31 4.22 -1.86 1.24 114.58 122.85 1wa8 h GLU 88 Ca 0.11 -0.02 -0.12 0.00 0.08 0.00 0.00 59.36 59.42 1wa8 h GLU 88 Cb 0.29 -0.07 -0.07 0.00 0.50 0.00 0.00 28.75 29.40 1wa8 h GLU 88 CO -0.66 0.19 0.15 0.94 -2.18 0.00 0.00 179.01 177.46 1wa8 n GLN 89 N -5.14 1.92 0.00 1.92 0.00 0.52 -3.84 117.38 112.76 1wa8 n GLN 89 Ca 0.18 -1.19 0.00 0.00 -0.00 0.00 0.00 57.00 55.99 1wa8 n GLN 89 Cb 0.55 -1.60 0.00 0.00 0.00 0.00 0.00 30.24 29.19 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1wa8 n GLN 90 N 0.02 0.00 0.00 3.69 10.64 0.43 -4.57 117.38 127.58 1wa8 n GLN 90 Ca 0.18 0.52 0.00 0.00 -1.83 0.00 0.00 57.00 55.87 1wa8 n GLN 90 Cb 0.81 -0.96 0.00 0.00 -0.86 0.00 0.00 30.24 29.23 1wa8 n GLN 90 CO 0.00 0.00 0.00 1.04 -1.83 0.00 0.00 177.06 176.27 1wa8 n GLN 91 N -1.32 0.00 -1.42 2.61 3.00 -1.26 -4.90 117.38 114.09 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 0.00 0.00 0.09 0.00 0.00 0.00 0.00 30.24 30.33 1wa8 n GLN 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1wa8 n ALA 92 N -1.80 3.24 -2.14 -1.58 0.00 -1.26 -4.86 120.51 112.11 1wa8 n ALA 92 Ca 0.00 -2.95 -0.39 0.00 0.00 0.00 0.00 53.44 50.09 1wa8 n ALA 92 Cb 0.00 -0.56 0.02 0.00 0.00 0.00 0.00 19.45 18.91 1wa8 n ALA 92 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1wa8 n LEU 93 N -0.41 7.42 0.02 0.00 4.32 -1.25 -3.69 117.00 123.40 1wa8 n LEU 93 Ca 0.16 -4.97 0.00 0.00 -0.02 0.00 0.00 56.01 51.18 1wa8 n LEU 93 Cb 0.91 -1.14 0.00 0.00 -1.62 0.00 0.00 43.42 41.57 1wa8 n LEU 93 CO 0.03 1.88 0.00 -0.24 -1.22 0.00 0.00 177.39 177.84 1wa8 n SER 94 N -0.12 0.17 -0.05 -1.43 2.88 -1.26 -3.51 113.62 110.30 1wa8 n SER 94 Ca 0.52 0.06 -0.02 0.00 -1.33 0.00 0.00 58.87 58.10 1wa8 n SER 94 Cb 0.27 -0.02 -0.15 0.00 -0.75 0.00 0.00 64.21 63.56 1wa8 n SER 94 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1wa8 n SER 95 N -2.74 0.18 0.23 -3.46 2.88 -1.26 -4.43 113.62 105.02 1wa8 n SER 95 Ca 0.00 0.08 -0.15 0.00 -1.33 0.00 0.00 58.87 57.47 1wa8 n SER 95 Cb 0.00 1.11 -0.08 0.00 -0.75 0.00 0.00 64.21 64.49 1wa8 n SER 95 CO 0.00 0.00 0.00 -0.61 -1.23 0.00 0.00 175.04 173.20 1wa8 h GLN 96 N 0.00 -0.56 -6.37 -1.46 4.15 -1.91 -3.43 115.11 105.53 1wa8 h GLN 96 Ca -0.31 0.04 -0.63 0.00 0.77 0.00 0.00 58.65 58.52 1wa8 h GLN 96 Cb 1.76 0.13 0.05 0.00 0.21 0.00 0.00 27.48 29.62 1wa8 h GLN 96 CO 0.03 -0.29 0.76 -0.12 -1.93 0.00 0.00 178.83 177.28 1wa8 n MET 97 N -5.27 1.78 0.00 1.69 1.56 -1.26 -4.49 117.12 111.13 1wa8 n MET 97 Ca -0.11 0.65 0.00 0.00 -0.27 0.00 0.00 57.70 57.97 1wa8 n MET 97 Cb 0.28 -2.38 0.00 0.00 2.15 0.00 0.00 33.22 33.27 1wa8 n MET 97 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1wa8 n GLY 98 N 3.39 -0.22 0.71 -5.12 0.00 -1.26 -4.89 105.19 97.80 1wa8 n GLY 98 Ca 0.19 -0.04 0.13 0.00 0.00 0.00 0.00 46.02 46.30 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65