#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 -4.38 0.00 2.13 -1.26 -4.94 120.64 112.19 1wa8 n GLU 2 Ca 0.00 0.25 -0.19 0.00 0.66 0.00 0.00 57.16 57.88 1wa8 n GLU 2 Cb 0.00 -1.14 -0.10 0.00 0.27 0.00 0.00 31.44 30.46 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.64 -0.41 0.00 0.00 177.13 175.08 1wa8 s MET 3 N -1.68 1.46 -0.02 5.31 -1.94 -1.26 -5.04 119.30 116.12 1wa8 s MET 3 Ca 0.00 -1.75 0.22 0.00 -1.71 0.00 0.00 55.69 52.45 1wa8 s MET 3 Cb 0.00 -0.88 -0.31 0.00 2.01 0.00 0.00 34.83 35.65 1wa8 s MET 3 CO 0.00 -0.05 0.57 0.36 -0.01 0.00 0.00 175.02 175.89 1wa8 n LYS 4 N -0.52 0.52 -0.01 2.03 2.85 -1.26 -4.23 118.16 117.55 1wa8 n LYS 4 Ca -0.05 -0.15 0.09 0.00 -1.05 0.00 0.00 58.31 57.15 1wa8 n LYS 4 Cb 0.64 -1.51 -0.14 0.00 -0.65 0.00 0.00 35.03 33.37 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 -2.09 0.00 -1.46 0.58 -2.24 -1.26 -4.63 114.28 103.18 1wa8 n THR 5 Ca -0.02 -0.33 -0.49 0.00 -2.27 0.00 0.00 64.05 60.94 1wa8 n THR 5 Cb 0.51 0.34 -0.03 0.00 -2.10 0.00 0.00 70.33 69.04 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 -1.95 -0.47 0.27 3.42 10.43 -1.26 -4.62 116.55 122.37 1wa8 n ASP 6 Ca -0.01 1.14 0.12 0.00 2.57 0.00 0.00 54.79 58.61 1wa8 n ASP 6 Cb 0.44 -1.03 0.78 0.00 1.84 0.00 0.00 41.12 43.15 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 1wa8 h ALA 7 N 1.58 1.57 -0.08 2.24 0.00 -1.90 0.29 119.26 122.97 1wa8 h ALA 7 Ca -0.34 -0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.46 1wa8 h ALA 7 Cb 1.41 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.20 1wa8 h ALA 7 CO 0.60 0.06 -0.21 0.00 0.00 0.00 0.00 179.25 179.70 1wa8 h ALA 8 N 1.95 0.14 -0.06 0.00 0.00 -1.86 -0.01 119.26 119.42 1wa8 h ALA 8 Ca -0.00 -0.38 -0.10 0.00 0.00 0.00 0.00 54.91 54.43 1wa8 h ALA 8 Cb 0.11 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 1wa8 h ALA 8 CO 0.01 0.09 -0.43 0.00 0.00 0.00 0.00 179.25 178.91 1wa8 h THR 9 N -0.19 1.32 -0.06 0.00 1.03 -1.60 0.05 112.91 113.47 1wa8 h THR 9 Ca -0.00 -1.55 -0.03 0.00 -0.01 0.00 0.00 66.41 64.82 1wa8 h THR 9 Cb 0.81 1.76 -0.00 0.00 -1.07 0.00 0.00 68.15 69.66 1wa8 h THR 9 CO 0.04 0.45 -0.07 -0.07 -0.01 0.00 0.00 175.52 175.86 1wa8 h LEU 10 N 0.10 0.16 -1.59 0.00 3.38 -0.41 -2.59 115.31 114.37 1wa8 h LEU 10 Ca 0.01 -0.52 -0.05 0.00 0.09 0.00 0.00 57.88 57.41 1wa8 h LEU 10 Cb 0.81 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.51 1wa8 h LEU 10 CO 0.06 0.65 -0.22 0.00 0.09 0.00 0.00 178.44 179.02 1wa8 h ALA 11 N 0.52 1.47 -0.45 1.53 0.00 -0.88 2.46 119.26 123.91 1wa8 h ALA 11 Ca 0.01 -0.20 -0.07 0.00 0.00 0.00 0.00 54.91 54.65 1wa8 h ALA 11 Cb 0.61 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 1wa8 h ALA 11 CO 0.02 0.28 0.01 0.37 0.00 0.00 0.00 179.25 179.93 1wa8 h GLN 12 N 0.00 0.73 0.01 0.00 4.15 -0.81 0.17 115.11 119.36 1wa8 h GLN 12 Ca -0.00 -0.18 -0.37 0.00 0.77 0.00 0.00 58.65 58.87 1wa8 h GLN 12 Cb 0.44 -0.09 -0.06 0.00 0.21 0.00 0.00 27.48 27.97 1wa8 h GLN 12 CO 0.03 0.73 -2.31 0.39 -1.93 0.00 0.00 178.83 175.74 1wa8 n GLU 13 N -4.23 0.68 0.05 1.69 -0.58 -0.74 -4.24 120.64 113.26 1wa8 n GLU 13 Ca 0.02 0.11 -0.12 0.00 -0.42 0.00 0.00 57.16 56.76 1wa8 n GLU 13 Cb 0.28 -1.57 -0.07 0.00 -0.57 0.00 0.00 31.44 29.51 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 0.51 -0.02 -0.98 0.62 0.00 0.42 -1.15 119.26 118.66 1wa8 h ALA 14 Ca -0.52 -0.00 0.27 0.00 0.00 0.00 0.00 54.91 54.65 1wa8 h ALA 14 Cb 2.07 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 19.82 1wa8 h ALA 14 CO -0.01 -0.51 0.68 0.78 0.00 0.00 0.00 179.25 180.19 1wa8 h GLY 15 N -0.03 0.40 1.92 0.00 0.00 -1.13 1.11 103.07 105.34 1wa8 h GLY 15 Ca 0.00 -0.07 -0.20 0.00 0.00 0.00 0.00 47.33 47.06 1wa8 h GLY 15 CO -0.01 -0.03 -0.91 -0.57 0.00 0.00 0.00 176.54 175.02 1wa8 h ASN 16 N 0.15 0.09 0.15 0.19 -1.24 -1.46 -3.31 115.58 110.16 1wa8 h ASN 16 Ca 0.49 -0.08 -0.01 0.00 0.71 0.00 0.00 56.30 57.41 1wa8 h ASN 16 Cb 1.67 -0.03 0.00 0.00 0.73 0.00 0.00 38.32 40.70 1wa8 h ASN 16 CO -0.09 0.95 -0.07 0.15 -1.29 0.00 0.00 177.43 177.07 1wa8 h PHE 17 N 0.03 -0.19 -1.49 0.67 3.57 0.22 -3.17 116.94 116.57 1wa8 h PHE 17 Ca -0.03 -0.00 0.48 0.00 3.53 0.00 0.00 57.97 61.94 1wa8 h PHE 17 Cb 1.59 0.06 -0.11 0.00 2.79 0.00 0.00 35.95 40.28 1wa8 h PHE 17 CO 0.01 0.22 1.01 0.39 -2.23 0.00 0.00 178.31 177.72 1wa8 n GLU 18 N -4.90 -0.02 -0.04 1.11 1.02 0.13 0.26 120.64 118.19 1wa8 n GLU 18 Ca -0.07 1.09 -0.14 0.00 -0.02 0.00 0.00 57.16 58.03 1wa8 n GLU 18 Cb 0.25 -2.29 -0.08 0.00 -0.02 0.00 0.00 31.44 29.30 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 0.30 -0.02 3.49 2.43 -1.64 -0.86 114.38 118.09 1wa8 h ARG 19 Ca 0.83 -0.18 0.02 0.00 -0.81 0.00 0.00 59.98 59.84 1wa8 h ARG 19 Cb 2.96 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 32.50 1wa8 h ARG 19 CO -0.27 0.76 -0.10 0.82 -1.51 0.00 0.00 179.97 179.68 1wa8 h ILE 20 N -0.14 0.74 -0.56 1.20 2.04 0.36 0.30 117.51 121.45 1wa8 h ILE 20 Ca 0.01 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.90 1wa8 h ILE 20 Cb 0.74 0.74 -0.04 0.00 -0.74 0.00 0.00 36.82 37.52 1wa8 h ILE 20 CO 0.04 0.00 0.32 0.28 0.00 0.00 0.00 178.15 178.79 1wa8 h SER 21 N -0.16 0.50 0.87 1.72 0.02 -1.11 0.38 113.55 115.75 1wa8 h SER 21 Ca 0.04 0.02 -0.04 0.00 -0.84 0.00 0.00 61.79 60.97 1wa8 h SER 21 Cb 0.22 -0.09 0.00 0.00 0.14 0.00 0.00 62.40 62.67 1wa8 h SER 21 CO -0.11 0.34 -0.49 1.23 -1.14 0.00 0.00 176.83 176.66 1wa8 h GLY 22 N 0.62 -1.36 0.60 -3.77 0.00 -0.50 -1.10 103.07 97.55 1wa8 h GLY 22 Ca 0.24 0.54 0.11 0.00 0.00 0.00 0.00 47.33 48.22 1wa8 h GLY 22 CO -0.13 -0.47 0.59 -0.55 0.00 0.00 0.00 176.54 175.98 1wa8 h ASP 23 N -1.25 0.80 -0.62 0.19 5.19 -0.26 0.81 116.42 121.27 1wa8 h ASP 23 Ca -0.12 0.03 0.08 0.00 -0.62 0.00 0.00 57.03 56.41 1wa8 h ASP 23 Cb 0.99 -0.13 -0.07 0.00 0.18 0.00 0.00 39.33 40.30 1wa8 h ASP 23 CO 0.15 0.44 0.28 -0.07 -3.12 0.00 0.00 179.24 176.92 1wa8 h LEU 24 N 0.87 0.34 -0.27 1.55 3.38 0.18 0.19 115.31 121.55 1wa8 h LEU 24 Ca 0.45 0.06 -0.05 0.00 0.09 0.00 0.00 57.88 58.43 1wa8 h LEU 24 Cb 0.51 0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.26 1wa8 h LEU 24 CO -0.21 0.21 -0.01 0.11 0.09 0.00 0.00 178.44 178.63 1wa8 h LYS 25 N 0.50 0.49 0.00 1.13 1.57 0.37 -1.79 116.57 118.84 1wa8 h LYS 25 Ca 0.30 -0.16 0.03 0.00 -1.87 0.00 0.00 60.65 58.96 1wa8 h LYS 25 Cb 0.32 -0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.53 1wa8 h LYS 25 CO -0.26 0.65 -0.36 1.15 -0.57 0.00 0.00 179.45 180.06 1wa8 h THR 26 N 0.27 0.24 -0.24 -0.16 2.02 0.07 0.12 112.91 115.22 1wa8 h THR 26 Ca 0.08 0.00 0.06 0.00 0.77 0.00 0.00 66.41 67.31 1wa8 h THR 26 Cb 0.44 0.24 -0.06 0.00 -1.74 0.00 0.00 68.15 67.03 1wa8 h THR 26 CO 0.02 0.00 -0.12 1.56 0.37 0.00 0.00 175.52 177.34 1wa8 h GLN 27 N -0.52 -0.09 -0.88 6.66 1.08 -0.64 0.35 115.11 121.08 1wa8 h GLN 27 Ca 0.06 0.01 0.17 0.00 -1.45 0.00 0.00 58.65 57.43 1wa8 h GLN 27 Cb 0.60 0.02 -0.10 0.00 -0.05 0.00 0.00 27.48 27.95 1wa8 h GLN 27 CO -0.29 -0.06 0.45 0.82 -0.95 0.00 0.00 178.83 178.80 1wa8 h ILE 28 N -0.10 0.67 -0.68 2.54 2.04 -0.68 0.34 117.51 121.64 1wa8 h ILE 28 Ca 0.13 -0.20 -0.03 0.00 1.00 0.00 0.00 64.86 65.76 1wa8 h ILE 28 Cb 0.29 0.03 -0.03 0.00 -0.74 0.00 0.00 36.82 36.37 1wa8 h ILE 28 CO -0.30 0.11 0.30 0.44 0.00 0.00 0.00 178.15 178.70 1wa8 h ASP 29 N 0.59 0.91 0.05 1.72 5.19 0.96 0.65 116.42 126.48 1wa8 h ASP 29 Ca 0.50 -0.15 0.03 0.00 -0.62 0.00 0.00 57.03 56.79 1wa8 h ASP 29 Cb 0.78 -0.23 -0.04 0.00 0.18 0.00 0.00 39.33 40.02 1wa8 h ASP 29 CO -0.40 0.81 -0.26 1.56 -3.12 0.00 0.00 179.24 177.83 1wa8 h GLN 30 N 0.95 -0.41 0.79 3.56 1.08 0.16 0.48 115.11 121.71 1wa8 h GLN 30 Ca 0.23 0.03 -0.04 0.00 -1.45 0.00 0.00 58.65 57.42 1wa8 h GLN 30 Cb 0.16 0.09 0.01 0.00 -0.05 0.00 0.00 27.48 27.69 1wa8 h GLN 30 CO -0.02 -0.27 -0.38 0.28 -0.95 0.00 0.00 178.83 177.49 1wa8 h VAL 31 N -0.42 0.23 -0.97 -0.54 2.07 -1.01 2.05 116.25 117.66 1wa8 h VAL 31 Ca 0.05 -0.01 0.27 0.00 0.82 0.00 0.00 66.70 67.83 1wa8 h VAL 31 Cb 0.48 0.23 -0.14 0.00 -1.52 0.00 0.00 31.29 30.34 1wa8 h VAL 31 CO -0.19 0.00 0.50 -0.33 0.02 0.00 0.00 177.57 177.56 1wa8 h GLU 32 N -1.06 0.38 0.08 1.57 5.08 -0.67 2.24 114.58 122.20 1wa8 h GLU 32 Ca -0.11 -0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.23 1wa8 h GLU 32 Cb 0.81 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.98 1wa8 h GLU 32 CO 0.18 0.25 -0.04 0.77 -1.00 0.00 0.00 179.01 179.17 1wa8 h SER 33 N 0.39 -0.09 -0.48 1.42 0.02 0.43 -3.19 113.55 112.05 1wa8 h SER 33 Ca 0.65 -0.39 0.09 0.00 -0.84 0.00 0.00 61.79 61.30 1wa8 h SER 33 Cb 1.36 0.02 -0.07 0.00 0.14 0.00 0.00 62.40 63.85 1wa8 h SER 33 CO -0.57 0.56 0.06 0.74 -1.14 0.00 0.00 176.83 176.49 1wa8 h THR 34 N -0.96 0.69 -0.41 -2.27 2.02 0.44 0.44 112.91 112.87 1wa8 h THR 34 Ca -0.01 -0.07 0.12 0.00 0.77 0.00 0.00 66.41 67.22 1wa8 h THR 34 Cb 0.47 0.48 -0.02 0.00 -1.74 0.00 0.00 68.15 67.35 1wa8 h THR 34 CO 0.02 0.03 0.44 0.00 0.37 0.00 0.00 175.52 176.39 1wa8 h ALA 35 N 1.40 2.11 -0.65 6.16 0.00 0.36 -0.57 119.26 128.06 1wa8 h ALA 35 Ca 0.24 -0.01 0.14 0.00 0.00 0.00 0.00 54.91 55.28 1wa8 h ALA 35 Cb 0.34 0.03 -0.11 0.00 0.00 0.00 0.00 17.79 18.05 1wa8 h ALA 35 CO -0.35 -0.65 0.01 0.78 0.00 0.00 0.00 179.25 179.04 1wa8 h GLY 36 N 0.00 0.72 1.73 0.00 0.00 -0.08 0.63 103.07 106.06 1wa8 h GLY 36 Ca 0.19 0.08 -0.10 0.00 0.00 0.00 0.00 47.33 47.50 1wa8 h GLY 36 CO -0.00 -0.22 -0.35 1.76 0.00 0.00 0.00 176.54 177.73 1wa8 h SER 37 N 0.13 0.32 0.33 0.19 0.02 -1.21 -1.59 113.55 111.74 1wa8 h SER 37 Ca 0.35 -0.12 -0.02 0.00 -0.84 0.00 0.00 61.79 61.16 1wa8 h SER 37 Cb 0.57 -0.09 0.00 0.00 0.14 0.00 0.00 62.40 63.03 1wa8 h SER 37 CO -0.55 0.65 -0.16 -0.07 -1.14 0.00 0.00 176.83 175.56 1wa8 h LEU 38 N 0.27 -0.38 -1.91 5.07 -0.00 -0.35 -0.70 115.31 117.31 1wa8 h LEU 38 Ca 0.03 0.01 0.21 0.00 -0.00 0.00 0.00 57.88 58.13 1wa8 h LEU 38 Cb 0.75 0.10 -0.03 0.00 -0.00 0.00 0.00 40.66 41.48 1wa8 h LEU 38 CO 0.06 -0.20 0.62 0.06 -0.00 0.00 0.00 178.44 178.98 1wa8 h GLN 39 N -0.59 0.00 -0.01 1.13 3.07 -0.01 2.26 115.11 120.96 1wa8 h GLN 39 Ca -0.05 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.69 1wa8 h GLN 39 Cb 0.34 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.90 1wa8 h GLN 39 CO 0.08 0.00 -0.02 0.41 0.09 0.00 0.00 178.83 179.39 1wa8 n GLY 40 N -1.62 -0.22 2.60 0.06 0.00 -0.60 -4.63 105.19 100.78 1wa8 n GLY 40 Ca 0.15 -0.40 -0.26 0.00 0.00 0.00 0.00 46.02 45.51 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 -2.04 0.17 -0.20 1.61 1.11 0.76 -5.02 119.66 116.06 1wa8 s GLN 41 Ca 0.39 -0.29 -0.27 0.00 0.01 0.00 0.00 55.36 55.20 1wa8 s GLN 41 Cb 0.21 -1.31 0.09 0.00 -1.01 0.00 0.00 33.01 30.99 1wa8 s GLN 41 CO 0.35 -0.88 0.85 -1.58 0.01 0.00 0.00 175.29 174.04 1wa8 s TRP 42 N 2.16 -0.59 0.00 0.91 0.52 -1.25 -4.69 118.94 115.99 1wa8 s TRP 42 Ca 0.07 1.28 0.00 0.00 0.02 0.00 0.00 56.10 57.47 1wa8 s TRP 42 Cb -0.16 0.36 0.00 0.00 -1.15 0.00 0.00 33.47 32.53 1wa8 s TRP 42 CO -0.26 -0.39 0.00 0.54 0.02 0.00 0.00 176.95 176.86 1wa8 n ARG 43 N 1.75 0.00 -2.69 4.98 3.00 -1.26 -4.84 116.66 117.61 1wa8 n ARG 43 Ca -0.14 0.00 -0.04 0.00 -0.01 0.00 0.00 57.85 57.66 1wa8 n ARG 43 Cb 0.56 -0.12 0.12 0.00 0.00 0.00 0.00 32.46 33.02 1wa8 n ARG 43 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1wa8 n GLY 44 N 2.25 1.78 1.96 -0.13 0.00 -1.26 -4.88 105.19 104.91 1wa8 n GLY 44 Ca 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 -1.15 0.00 0.23 4.61 0.00 -1.26 -4.90 120.51 118.03 1wa8 n ALA 45 Ca -0.11 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.44 1wa8 n ALA 45 Cb 0.87 0.00 0.49 0.00 0.00 0.00 0.00 19.45 20.80 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 1.03 0.17 0.00 0.00 -1.96 -2.85 119.26 115.65 1wa8 h ALA 46 Ca 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 1wa8 h ALA 46 Cb 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1wa8 h ALA 46 CO 0.00 0.25 -0.09 0.78 0.00 0.00 0.00 179.25 180.19 1wa8 h GLY 47 N 2.05 -0.32 1.35 0.00 0.00 -1.89 1.11 103.07 105.37 1wa8 h GLY 47 Ca -0.00 0.13 0.09 0.00 0.00 0.00 0.00 47.33 47.54 1wa8 h GLY 47 CO 0.03 -0.12 0.24 -0.91 0.00 0.00 0.00 176.54 175.78 1wa8 h THR 48 N -0.24 0.70 0.18 4.70 1.35 -1.93 2.30 112.91 119.96 1wa8 h THR 48 Ca -0.02 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.83 1wa8 h THR 48 Cb 0.19 0.83 0.00 0.00 -1.73 0.00 0.00 68.15 67.43 1wa8 h THR 48 CO 0.04 0.00 -0.08 0.00 -0.25 0.00 0.00 175.52 175.22 1wa8 h ALA 49 N 1.80 -0.24 0.29 6.62 0.00 -1.24 -2.16 119.26 124.33 1wa8 h ALA 49 Ca 0.14 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1wa8 h ALA 49 Cb 0.62 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.50 1wa8 h ALA 49 CO -0.00 -0.35 -0.14 0.00 0.00 0.00 0.00 179.25 178.76 1wa8 h ALA 50 N -0.22 -0.39 -0.91 0.00 0.00 0.22 -0.27 119.26 117.70 1wa8 h ALA 50 Ca -0.02 -0.18 0.15 0.00 0.00 0.00 0.00 54.91 54.86 1wa8 h ALA 50 Cb 0.52 0.15 -0.15 0.00 0.00 0.00 0.00 17.79 18.31 1wa8 h ALA 50 CO 0.04 -0.43 -0.35 0.37 0.00 0.00 0.00 179.25 178.88 1wa8 h GLN 51 N -0.97 -0.03 -0.39 0.00 -0.00 0.37 1.91 115.11 115.99 1wa8 h GLN 51 Ca -0.04 0.00 -0.04 0.00 -0.00 0.00 0.00 58.65 58.58 1wa8 h GLN 51 Cb 0.48 0.01 -0.02 0.00 0.00 0.00 0.00 27.48 27.95 1wa8 h GLN 51 CO 0.07 -0.02 0.10 0.00 0.00 0.00 0.00 178.83 178.97 1wa8 h ALA 52 N 1.39 0.52 -0.28 3.38 0.00 -1.45 0.10 119.26 122.92 1wa8 h ALA 52 Ca 0.34 -0.19 0.04 0.00 0.00 0.00 0.00 54.91 55.10 1wa8 h ALA 52 Cb 0.60 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1wa8 h ALA 52 CO -0.92 0.19 0.19 0.00 0.00 0.00 0.00 179.25 178.70 1wa8 h ALA 53 N 0.95 1.98 0.21 0.00 0.00 0.20 0.61 119.26 123.21 1wa8 h ALA 53 Ca 0.12 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1wa8 h ALA 53 Cb 0.30 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.04 1wa8 h ALA 53 CO 0.00 -0.03 -0.10 0.28 0.00 0.00 0.00 179.25 179.40 1wa8 h VAL 54 N 0.23 0.70 -0.33 0.00 2.07 0.34 -0.94 116.25 118.32 1wa8 h VAL 54 Ca 0.12 -1.00 0.07 0.00 0.82 0.00 0.00 66.70 66.71 1wa8 h VAL 54 Cb 0.19 1.17 -0.08 0.00 -1.52 0.00 0.00 31.29 31.05 1wa8 h VAL 54 CO -0.02 0.18 -0.31 0.58 0.02 0.00 0.00 177.57 178.01 1wa8 h VAL 55 N -0.89 0.26 -0.23 2.57 2.07 -0.46 1.36 116.25 120.93 1wa8 h VAL 55 Ca -0.03 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.54 1wa8 h VAL 55 Cb 0.50 0.26 -0.04 0.00 -1.52 0.00 0.00 31.29 30.49 1wa8 h VAL 55 CO 0.05 0.00 -0.06 0.03 0.02 0.00 0.00 177.57 177.61 1wa8 h ARG 56 N -0.28 -0.00 -0.57 1.57 3.08 -0.97 0.63 114.38 117.84 1wa8 h ARG 56 Ca 0.15 0.00 0.01 0.00 0.07 0.00 0.00 59.98 60.21 1wa8 h ARG 56 Cb 0.53 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.55 1wa8 h ARG 56 CO -0.48 -0.00 0.38 0.35 -1.07 0.00 0.00 179.97 179.14 1wa8 h PHE 57 N -0.00 0.71 0.51 3.04 3.57 0.24 -1.26 116.94 123.75 1wa8 h PHE 57 Ca 0.11 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.61 1wa8 h PHE 57 Cb 0.17 -0.24 -0.01 0.00 2.79 0.00 0.00 35.95 38.65 1wa8 h PHE 57 CO -0.24 0.44 -0.39 1.96 -2.23 0.00 0.00 178.31 177.86 1wa8 h GLN 58 N 0.76 -0.85 -0.93 1.11 4.20 0.24 0.31 115.11 119.96 1wa8 h GLN 58 Ca 0.21 0.06 0.20 0.00 0.06 0.00 0.00 58.65 59.18 1wa8 h GLN 58 Cb -0.08 0.19 -0.07 0.00 0.30 0.00 0.00 27.48 27.82 1wa8 h GLN 58 CO -0.05 -0.57 0.60 0.93 -0.67 0.00 0.00 178.83 179.07 1wa8 h GLU 59 N -0.88 0.48 -0.10 1.46 4.39 -0.74 0.61 114.58 119.80 1wa8 h GLU 59 Ca -0.06 -0.03 -0.14 0.00 0.34 0.00 0.00 59.36 59.47 1wa8 h GLU 59 Cb 0.75 -0.11 -0.01 0.00 -0.10 0.00 0.00 28.75 29.28 1wa8 h GLU 59 CO 0.01 0.32 -0.56 0.00 -1.16 0.00 0.00 179.01 177.61 1wa8 h ALA 60 N 1.61 0.86 0.22 3.43 0.00 -0.38 -3.02 119.26 121.99 1wa8 h ALA 60 Ca 0.49 -0.52 0.01 0.00 0.00 0.00 0.00 54.91 54.89 1wa8 h ALA 60 Cb 1.10 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.78 1wa8 h ALA 60 CO -0.22 0.70 -0.28 0.00 0.00 0.00 0.00 179.25 179.45 1wa8 h ALA 61 N 1.18 -0.55 -0.33 0.00 0.00 0.41 -0.97 119.26 119.00 1wa8 h ALA 61 Ca 0.00 -0.07 0.07 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 61 Cb 1.06 0.42 -0.08 0.00 0.00 0.00 0.00 17.79 19.19 1wa8 h ALA 61 CO 0.09 -0.85 -0.28 -0.91 0.00 0.00 0.00 179.25 177.30 1wa8 h ASN 62 N -0.56 -0.92 -1.01 0.00 2.35 -1.39 0.48 115.58 114.53 1wa8 h ASN 62 Ca 0.00 0.17 0.26 0.00 -0.55 0.00 0.00 56.30 56.18 1wa8 h ASN 62 Cb 0.54 0.44 -0.13 0.00 0.05 0.00 0.00 38.32 39.22 1wa8 h ASN 62 CO -0.10 -0.30 0.60 0.11 -1.65 0.00 0.00 177.43 176.09 1wa8 h LYS 63 N -0.25 0.53 -0.26 0.81 1.57 -1.32 0.45 116.57 118.11 1wa8 h LYS 63 Ca 0.16 -0.03 -0.13 0.00 -1.87 0.00 0.00 60.65 58.78 1wa8 h LYS 63 Cb 0.50 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.69 1wa8 h LYS 63 CO -0.47 0.35 -0.35 1.96 -0.57 0.00 0.00 179.45 180.37 1wa8 h GLN 64 N 0.54 0.69 -0.95 3.15 4.20 0.10 -1.92 115.11 120.93 1wa8 h GLN 64 Ca 0.65 -0.40 0.13 0.00 0.06 0.00 0.00 58.65 59.09 1wa8 h GLN 64 Cb 1.29 0.03 -0.09 0.00 0.30 0.00 0.00 27.48 29.02 1wa8 h GLN 64 CO -0.48 1.02 0.57 0.87 -0.67 0.00 0.00 178.83 180.14 1wa8 h LYS 65 N 0.42 0.83 0.31 1.46 6.56 0.40 0.83 116.57 127.39 1wa8 h LYS 65 Ca 0.03 -0.05 -0.02 0.00 -1.06 0.00 0.00 60.65 59.55 1wa8 h LYS 65 Cb 0.94 -0.19 0.00 0.00 -0.57 0.00 0.00 32.23 32.41 1wa8 h LYS 65 CO 0.08 0.55 -0.15 0.37 -2.06 0.00 0.00 179.45 178.24 1wa8 h GLN 66 N 0.86 -0.41 -0.07 3.15 5.75 -0.90 -1.42 115.11 122.08 1wa8 h GLN 66 Ca 0.49 0.03 0.02 0.00 -0.15 0.00 0.00 58.65 59.04 1wa8 h GLN 66 Cb 0.57 0.09 -0.00 0.00 1.07 0.00 0.00 27.48 29.21 1wa8 h GLN 66 CO -0.30 -0.08 0.09 1.49 -2.65 0.00 0.00 178.83 177.38 1wa8 h GLU 67 N -0.82 0.00 0.39 1.69 4.22 -0.67 0.61 114.58 120.00 1wa8 h GLU 67 Ca -0.04 0.00 -0.02 0.00 0.08 0.00 0.00 59.36 59.38 1wa8 h GLU 67 Cb 0.52 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.77 1wa8 h GLU 67 CO 0.07 0.00 -0.19 1.25 -2.18 0.00 0.00 179.01 177.96 1wa8 h LEU 68 N 0.00 -0.45 0.06 1.64 5.85 0.87 -2.31 115.31 120.97 1wa8 h LEU 68 Ca 0.03 0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.76 1wa8 h LEU 68 Cb 0.21 0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.35 1wa8 h LEU 68 CO -0.00 -0.02 -0.03 -0.78 -0.34 0.00 0.00 178.44 177.27 1wa8 h ASP 69 N -1.12 -0.07 -0.78 1.25 3.58 -0.77 1.09 116.42 119.60 1wa8 h ASP 69 Ca -0.05 -0.02 0.18 0.00 0.42 0.00 0.00 57.03 57.56 1wa8 h ASP 69 Cb 0.40 0.02 -0.14 0.00 1.72 0.00 0.00 39.33 41.33 1wa8 h ASP 69 CO 0.09 -0.02 0.00 1.05 -2.88 0.00 0.00 179.24 177.48 1wa8 h GLU 70 N -0.10 0.09 0.08 0.28 4.11 0.10 2.22 114.58 121.36 1wa8 h GLU 70 Ca -0.01 -0.01 -0.00 0.00 0.07 0.00 0.00 59.36 59.41 1wa8 h GLU 70 Cb 0.08 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.31 1wa8 h GLU 70 CO 0.01 0.06 -0.04 0.82 0.07 0.00 0.00 179.01 179.94 1wa8 h ILE 71 N 0.09 1.12 -0.32 -1.06 2.04 -0.99 0.23 117.51 118.62 1wa8 h ILE 71 Ca 0.43 -1.43 0.09 0.00 1.00 0.00 0.00 64.86 64.95 1wa8 h ILE 71 Cb 0.77 1.94 -0.01 0.00 -0.74 0.00 0.00 36.82 38.78 1wa8 h ILE 71 CO -0.70 0.32 0.40 0.77 0.00 0.00 0.00 178.15 178.94 1wa8 h SER 72 N -0.84 0.00 0.28 1.72 4.64 0.24 0.23 113.55 119.81 1wa8 h SER 72 Ca -0.01 0.00 -0.33 0.00 -0.47 0.00 0.00 61.79 60.98 1wa8 h SER 72 Cb 0.60 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 62.65 1wa8 h SER 72 CO 0.02 0.00 -1.92 0.41 -0.87 0.00 0.00 176.83 174.47 1wa8 n THR 73 N -3.58 1.66 -0.01 2.95 -1.04 0.74 -3.94 114.28 111.06 1wa8 n THR 73 Ca 0.05 -0.73 0.23 0.00 -2.04 0.00 0.00 64.05 61.56 1wa8 n THR 73 Cb 0.55 -1.30 0.70 0.00 -1.82 0.00 0.00 70.33 68.46 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 0.03 0.00 0.27 8.00 2.35 0.29 0.18 115.58 126.69 1wa8 h ASN 74 Ca -0.38 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.36 1wa8 h ASN 74 Cb 2.03 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.41 1wa8 h ASN 74 CO 0.07 0.00 -0.13 0.40 -1.65 0.00 0.00 177.43 176.12 1wa8 h ILE 75 N 0.00 0.61 -0.43 2.81 1.08 -1.61 -1.06 117.51 118.91 1wa8 h ILE 75 Ca 0.29 -0.86 0.12 0.00 -0.39 0.00 0.00 64.86 64.02 1wa8 h ILE 75 Cb 1.50 0.98 -0.02 0.00 -3.07 0.00 0.00 36.82 36.22 1wa8 h ILE 75 CO -0.00 0.14 0.31 0.03 -0.69 0.00 0.00 178.15 177.93 1wa8 h ARG 76 N -0.90 0.02 0.00 2.37 -0.00 -0.91 0.40 114.38 115.37 1wa8 h ARG 76 Ca -0.04 -0.00 -0.10 0.00 -0.50 0.00 0.00 59.98 59.34 1wa8 h ARG 76 Cb 0.51 -0.01 -0.01 0.00 0.00 0.00 0.00 29.97 30.46 1wa8 h ARG 76 CO 0.06 0.02 -0.47 1.96 0.00 0.00 0.00 179.97 181.53 1wa8 h GLN 77 N 0.03 0.00 0.00 0.04 4.20 -0.94 -3.01 115.11 115.43 1wa8 h GLN 77 Ca 0.20 0.00 -0.02 0.00 0.06 0.00 0.00 58.65 58.90 1wa8 h GLN 77 Cb 0.78 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.56 1wa8 h GLN 77 CO -0.01 0.47 -0.08 0.00 -0.67 0.00 0.00 178.83 178.55 1wa8 h ALA 78 N 1.53 1.29 0.00 3.87 0.00 0.12 -3.45 119.26 122.62 1wa8 h ALA 78 Ca -0.00 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1wa8 h ALA 78 Cb 1.26 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.04 1wa8 h ALA 78 CO 0.06 0.10 0.00 0.41 0.00 0.00 0.00 179.25 179.82 1wa8 n GLY 79 N -0.81 1.72 3.43 0.00 0.00 -1.14 -5.03 105.19 103.37 1wa8 n GLY 79 Ca -0.02 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.56 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 4.84 0.00 1.61 1.01 -1.20 -4.58 120.40 120.09 1wa8 s VAL 80 Ca 0.00 -1.62 0.00 0.00 0.00 0.00 0.00 61.98 60.36 1wa8 s VAL 80 Cb 0.00 -4.72 0.00 0.00 0.00 0.00 0.00 36.38 31.66 1wa8 s VAL 80 CO 0.00 -1.42 0.50 0.00 0.00 0.00 0.00 175.10 174.18 1wa8 n GLN 81 N 6.22 0.00 -3.24 2.72 10.64 -1.26 -4.46 117.38 127.99 1wa8 n GLN 81 Ca 0.19 -0.50 -0.08 0.00 -1.83 0.00 0.00 57.00 54.79 1wa8 n GLN 81 Cb 0.48 -0.50 -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 -1.03 0.17 2.61 1.13 -1.26 -4.98 117.35 113.99 1wa8 s TYR 82 Ca 0.00 -0.35 0.00 0.00 -1.41 0.00 0.00 57.07 55.31 1wa8 s TYR 82 Cb 0.00 -0.02 0.00 0.00 -1.10 0.00 0.00 41.96 40.84 1wa8 s TYR 82 CO 0.00 -1.09 0.00 0.45 -2.51 0.00 0.00 175.55 172.40 1wa8 n SER 83 N 4.17 -0.42 -1.00 -0.18 2.88 -1.26 -4.50 113.62 113.31 1wa8 n SER 83 Ca 0.12 0.29 0.03 0.00 -1.33 0.00 0.00 58.87 57.99 1wa8 n SER 83 Cb 0.52 0.53 0.17 0.00 -0.75 0.00 0.00 64.21 64.67 1wa8 n SER 83 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1wa8 n ARG 84 N -3.01 2.49 -0.82 -1.46 1.74 -1.26 -4.60 116.66 109.74 1wa8 n ARG 84 Ca 0.00 -1.30 -0.22 0.00 -0.77 0.00 0.00 57.85 55.56 1wa8 n ARG 84 Cb 0.00 -1.72 -0.04 0.00 -1.02 0.00 0.00 32.46 29.68 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1wa8 n ALA 85 N 0.29 5.19 -1.94 7.54 0.00 -1.26 -4.12 120.51 126.21 1wa8 n ALA 85 Ca 0.11 -2.11 -0.06 0.00 0.00 0.00 0.00 53.44 51.38 1wa8 n ALA 85 Cb 0.58 -2.93 0.11 0.00 0.00 0.00 0.00 19.45 17.21 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 3.80 2.89 -0.95 0.00 -0.08 -1.26 -4.68 116.55 116.27 1wa8 n ASP 86 Ca 0.48 -3.53 0.08 0.00 -1.51 0.00 0.00 54.79 50.30 1wa8 n ASP 86 Cb 0.24 -0.43 0.23 0.00 2.34 0.00 0.00 41.12 43.49 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 1wa8 n GLU 87 N -0.78 2.20 -0.12 -0.67 1.02 -1.26 -4.33 120.64 116.70 1wa8 n GLU 87 Ca 0.27 -1.84 -0.05 0.00 -0.02 0.00 0.00 57.16 55.52 1wa8 n GLU 87 Cb 0.85 -1.40 0.02 0.00 -0.02 0.00 0.00 31.44 30.89 1wa8 n GLU 87 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 1wa8 h GLU 88 N 2.98 0.08 -0.49 3.49 4.22 -1.95 0.17 114.58 123.08 1wa8 h GLU 88 Ca 0.00 -0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.44 1wa8 h GLU 88 Cb 0.69 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.92 1wa8 h GLU 88 CO 0.00 0.05 0.00 0.00 -2.18 0.00 0.00 179.01 176.89 1wa8 n GLN 89 N -5.21 2.23 0.11 1.92 10.64 -1.26 -3.73 117.38 122.08 1wa8 n GLN 89 Ca 0.02 -1.66 0.10 0.00 -1.83 0.00 0.00 57.00 53.64 1wa8 n GLN 89 Cb 0.21 -1.44 0.02 0.00 -0.86 0.00 0.00 30.24 28.17 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.37 -1.83 0.00 0.00 177.06 175.60 1wa8 h GLN 90 N 2.60 0.00 0.00 2.61 4.15 -0.90 -3.28 115.11 120.29 1wa8 h GLN 90 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1wa8 h GLN 90 Cb 0.71 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.40 1wa8 h GLN 90 CO 0.04 0.03 -0.28 -0.56 -1.93 0.00 0.00 178.83 176.13 1wa8 h GLN 91 N 0.00 0.00 0.00 1.69 3.07 -1.60 -3.21 115.11 115.06 1wa8 h GLN 91 Ca -0.01 0.00 -0.21 0.00 0.09 0.00 0.00 58.65 58.52 1wa8 h GLN 91 Cb 1.05 0.00 -0.03 0.00 0.08 0.00 0.00 27.48 28.58 1wa8 h GLN 91 CO 0.00 0.00 -1.21 0.00 0.09 0.00 0.00 178.83 177.72 1wa8 h ALA 92 N 2.42 0.60 -1.23 0.06 0.00 -1.78 -3.35 119.26 115.98 1wa8 h ALA 92 Ca 0.00 -0.98 -0.78 0.00 0.00 0.00 0.00 54.91 53.14 1wa8 h ALA 92 Cb 0.79 0.14 -0.28 0.00 0.00 0.00 0.00 17.79 18.44 1wa8 h ALA 92 CO 0.00 1.17 0.94 -0.11 0.00 0.00 0.00 179.25 181.26 1wa8 n LEU 93 N -3.14 7.25 0.09 0.00 0.00 -1.21 -4.36 117.00 115.62 1wa8 n LEU 93 Ca -0.07 -5.24 0.00 0.00 0.00 0.00 0.00 56.01 50.70 1wa8 n LEU 93 Cb 0.92 -1.10 0.00 0.00 0.00 0.00 0.00 43.42 43.24 1wa8 n LEU 93 CO 0.44 1.98 0.00 -0.24 0.00 0.00 0.00 177.39 179.58 1wa8 n SER 94 N -0.21 -0.40 -0.32 1.96 2.88 -1.26 -4.76 113.62 111.51 1wa8 n SER 94 Ca 0.48 0.31 0.09 0.00 -1.33 0.00 0.00 58.87 58.42 1wa8 n SER 94 Cb 0.26 0.52 0.31 0.00 -0.75 0.00 0.00 64.21 64.55 1wa8 n SER 94 CO 0.00 0.00 0.00 0.77 -1.23 0.00 0.00 175.04 174.58 1wa8 h SER 95 N 0.00 0.80 0.04 -3.46 4.64 -1.78 -2.95 113.55 110.84 1wa8 h SER 95 Ca 0.00 0.05 -0.00 0.00 -0.47 0.00 0.00 61.79 61.36 1wa8 h SER 95 Cb 0.00 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 61.98 1wa8 h SER 95 CO 0.00 0.41 -0.02 -0.61 -0.87 0.00 0.00 176.83 175.74 1wa8 h GLN 96 N 0.85 -0.05 -5.96 4.77 5.75 -1.90 -3.41 115.11 115.16 1wa8 h GLN 96 Ca 0.48 0.00 -0.67 0.00 -0.15 0.00 0.00 58.65 58.31 1wa8 h GLN 96 Cb 0.60 0.01 -0.02 0.00 1.07 0.00 0.00 27.48 29.14 1wa8 h GLN 96 CO -0.24 -0.03 1.43 -0.12 -2.65 0.00 0.00 178.83 177.21 1wa8 n MET 97 N -2.17 0.97 -2.82 1.69 1.56 -1.12 -4.81 117.12 110.43 1wa8 n MET 97 Ca -0.01 0.26 0.02 0.00 -0.27 0.00 0.00 57.70 57.69 1wa8 n MET 97 Cb 0.02 -2.39 0.00 0.00 2.15 0.00 0.00 33.22 33.00 1wa8 n MET 97 CO 0.00 0.00 0.00 0.20 -0.73 0.00 0.00 175.97 175.44 1wa8 s GLY 98 N 7.39 -1.52 0.00 -5.12 0.00 -1.26 -4.84 107.32 101.97 1wa8 s GLY 98 Ca 1.11 1.14 0.20 0.00 0.00 0.00 0.00 44.72 47.17 1wa8 s GLY 98 CO 0.50 4.23 1.14 1.97 0.00 0.00 0.00 173.10 180.94