#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 -3.73 0.00 -0.58 -1.26 -5.02 120.64 110.05 1wa8 n GLU 2 Ca 0.00 0.00 -0.30 0.00 -0.42 0.00 0.00 57.16 56.44 1wa8 n GLU 2 Cb 0.00 -0.34 -0.15 0.00 -0.57 0.00 0.00 31.44 30.37 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.64 -0.48 0.00 0.00 177.13 175.01 1wa8 s MET 3 N -1.78 0.71 0.00 3.49 -1.94 -1.26 -4.94 119.30 113.58 1wa8 s MET 3 Ca 0.00 -0.96 0.24 0.00 -1.71 0.00 0.00 55.69 53.27 1wa8 s MET 3 Cb 0.00 -1.98 0.32 0.00 2.01 0.00 0.00 34.83 35.18 1wa8 s MET 3 CO 0.00 -0.93 1.31 0.36 -0.01 0.00 0.00 175.02 175.75 1wa8 n LYS 4 N 4.89 1.69 0.00 2.03 2.85 -1.26 -4.03 118.16 124.33 1wa8 n LYS 4 Ca -0.03 -1.32 0.10 0.00 -1.05 0.00 0.00 58.31 56.01 1wa8 n LYS 4 Cb 0.43 -1.47 0.56 0.00 -0.65 0.00 0.00 35.03 33.89 1wa8 n LYS 4 CO 0.00 0.00 0.00 -2.37 -0.05 0.00 0.00 177.40 174.98 1wa8 n THR 5 N 0.50 0.13 -1.18 0.58 5.66 -1.26 -4.61 114.28 114.10 1wa8 n THR 5 Ca 0.13 0.03 -0.45 0.00 -3.05 0.00 0.00 64.05 60.71 1wa8 n THR 5 Cb 0.49 -0.72 -0.05 0.00 -1.55 0.00 0.00 70.33 68.49 1wa8 n THR 5 CO 0.00 0.00 0.00 0.47 -3.05 0.00 0.00 175.07 172.49 1wa8 n ASP 6 N -1.09 -0.24 0.28 1.09 8.00 -1.26 -4.54 116.55 118.79 1wa8 n ASP 6 Ca 0.13 0.92 0.13 0.00 0.71 0.00 0.00 54.79 56.68 1wa8 n ASP 6 Cb 0.09 -0.74 0.79 0.00 -0.02 0.00 0.00 41.12 41.25 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1wa8 h ALA 7 N 2.02 1.49 -0.41 2.24 0.00 -1.89 0.24 119.26 122.96 1wa8 h ALA 7 Ca -0.36 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.41 1wa8 h ALA 7 Cb 1.15 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.91 1wa8 h ALA 7 CO 0.50 0.07 -0.06 0.00 0.00 0.00 0.00 179.25 179.77 1wa8 h ALA 8 N 1.94 0.56 0.01 0.00 0.00 -1.85 0.99 119.26 120.92 1wa8 h ALA 8 Ca -0.00 -0.30 -0.24 0.00 0.00 0.00 0.00 54.91 54.38 1wa8 h ALA 8 Cb 0.14 -0.15 0.02 0.00 0.00 0.00 0.00 17.79 17.81 1wa8 h ALA 8 CO 0.01 0.40 -0.93 0.00 0.00 0.00 0.00 179.25 178.72 1wa8 h THR 9 N 0.59 1.33 0.49 0.00 1.03 -1.53 -2.41 112.91 112.41 1wa8 h THR 9 Ca 0.11 -2.22 -0.02 0.00 -0.01 0.00 0.00 66.41 64.27 1wa8 h THR 9 Cb 0.56 2.49 -0.00 0.00 -1.07 0.00 0.00 68.15 70.13 1wa8 h THR 9 CO 0.03 0.67 -0.30 -0.07 -0.01 0.00 0.00 175.52 175.85 1wa8 h LEU 10 N 0.22 -0.76 -1.95 0.00 3.38 -0.53 -1.00 115.31 114.68 1wa8 h LEU 10 Ca -0.12 0.04 0.08 0.00 0.09 0.00 0.00 57.88 57.97 1wa8 h LEU 10 Cb 1.61 0.22 -0.01 0.00 0.09 0.00 0.00 40.66 42.57 1wa8 h LEU 10 CO 0.18 -0.48 0.22 0.00 0.09 0.00 0.00 178.44 178.46 1wa8 h ALA 11 N -0.30 2.22 -0.38 1.53 0.00 -0.89 3.99 119.26 125.43 1wa8 h ALA 11 Ca -0.06 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 54.78 1wa8 h ALA 11 Cb 0.62 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 1wa8 h ALA 11 CO 0.06 -0.31 -0.02 0.37 0.00 0.00 0.00 179.25 179.35 1wa8 h GLN 12 N 0.06 0.62 0.01 0.00 4.15 -0.71 0.16 115.11 119.39 1wa8 h GLN 12 Ca 0.15 -0.15 -0.38 0.00 0.77 0.00 0.00 58.65 59.04 1wa8 h GLN 12 Cb 0.52 -0.08 -0.07 0.00 0.21 0.00 0.00 27.48 28.06 1wa8 h GLN 12 CO -0.01 0.65 -2.40 0.39 -1.93 0.00 0.00 178.83 175.53 1wa8 n GLU 13 N -4.24 0.67 -0.00 1.69 4.71 0.52 -4.32 120.64 119.66 1wa8 n GLU 13 Ca 0.02 0.10 -0.12 0.00 -0.01 0.00 0.00 57.16 57.16 1wa8 n GLU 13 Cb 0.27 -1.54 -0.06 0.00 -1.01 0.00 0.00 31.44 29.10 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 0.39 0.10 -1.17 0.62 0.00 0.75 -0.63 119.26 119.32 1wa8 h ALA 14 Ca -0.55 -0.06 0.33 0.00 0.00 0.00 0.00 54.91 54.64 1wa8 h ALA 14 Cb 2.03 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 19.74 1wa8 h ALA 14 CO -0.03 -0.35 0.83 0.78 0.00 0.00 0.00 179.25 180.47 1wa8 h GLY 15 N 0.02 0.23 1.44 0.00 0.00 -0.83 1.69 103.07 105.62 1wa8 h GLY 15 Ca 0.03 -0.04 -0.17 0.00 0.00 0.00 0.00 47.33 47.15 1wa8 h GLY 15 CO -0.00 -0.03 -1.12 -0.57 0.00 0.00 0.00 176.54 174.81 1wa8 h ASN 16 N 0.07 0.00 0.16 0.19 -1.24 -1.55 -3.36 115.58 109.85 1wa8 h ASN 16 Ca 0.58 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 57.58 1wa8 h ASN 16 Cb 2.16 0.00 0.00 0.00 0.73 0.00 0.00 38.32 41.21 1wa8 h ASN 16 CO -0.06 0.68 -0.08 0.15 -1.29 0.00 0.00 177.43 176.83 1wa8 h PHE 17 N 0.00 -0.20 -1.01 0.67 3.57 0.37 -3.19 116.94 117.15 1wa8 h PHE 17 Ca -0.11 -0.00 0.39 0.00 3.53 0.00 0.00 57.97 61.77 1wa8 h PHE 17 Cb 1.61 0.07 -0.14 0.00 2.79 0.00 0.00 35.95 40.27 1wa8 h PHE 17 CO 0.00 0.18 0.59 0.39 -2.23 0.00 0.00 178.31 177.24 1wa8 n GLU 18 N -4.90 -0.04 -0.07 1.11 -0.58 0.17 0.26 120.64 116.59 1wa8 n GLU 18 Ca -0.06 1.17 -0.11 0.00 -0.42 0.00 0.00 57.16 57.73 1wa8 n GLU 18 Cb 0.23 -2.18 -0.05 0.00 -0.57 0.00 0.00 31.44 28.88 1wa8 n GLU 18 CO 0.00 0.00 0.00 -0.09 -0.48 0.00 0.00 177.13 176.56 1wa8 h ARG 19 N 0.00 0.38 -0.41 3.49 2.43 -1.70 -0.43 114.38 118.15 1wa8 h ARG 19 Ca 0.76 -0.12 0.02 0.00 -0.81 0.00 0.00 59.98 59.83 1wa8 h ARG 19 Cb 2.18 -0.04 -0.03 0.00 -0.42 0.00 0.00 29.97 31.66 1wa8 h ARG 19 CO -0.57 0.56 0.23 0.82 -1.51 0.00 0.00 179.97 179.50 1wa8 h ILE 20 N 0.16 1.03 0.37 1.20 2.04 0.37 0.24 117.51 122.92 1wa8 h ILE 20 Ca 0.06 -0.16 -0.01 0.00 1.00 0.00 0.00 64.86 65.75 1wa8 h ILE 20 Cb 0.38 0.52 -0.01 0.00 -0.74 0.00 0.00 36.82 36.97 1wa8 h ILE 20 CO 0.01 0.09 -0.28 0.77 0.00 0.00 0.00 178.15 178.74 1wa8 h SER 21 N 0.47 -0.72 0.46 1.72 4.64 -0.81 0.49 113.55 119.80 1wa8 h SER 21 Ca 0.16 0.05 -0.01 0.00 -0.47 0.00 0.00 61.79 61.52 1wa8 h SER 21 Cb 0.02 0.23 -0.02 0.00 -0.31 0.00 0.00 62.40 62.31 1wa8 h SER 21 CO -0.08 -0.42 -0.51 1.23 -0.87 0.00 0.00 176.83 176.18 1wa8 h GLY 22 N -0.65 -1.26 0.06 -0.77 0.00 -0.78 0.16 103.07 99.83 1wa8 h GLY 22 Ca -0.03 0.60 0.09 0.00 0.00 0.00 0.00 47.33 47.98 1wa8 h GLY 22 CO 0.00 -0.36 -0.15 -1.80 0.00 0.00 0.00 176.54 174.23 1wa8 h ASP 23 N -0.98 -0.53 -1.00 0.19 1.82 -0.48 0.55 116.42 116.00 1wa8 h ASP 23 Ca -0.06 0.14 0.22 0.00 -0.39 0.00 0.00 57.03 56.95 1wa8 h ASP 23 Cb 0.86 0.32 -0.10 0.00 0.68 0.00 0.00 39.33 41.08 1wa8 h ASP 23 CO -0.09 -0.19 0.62 0.25 -1.61 0.00 0.00 179.24 178.23 1wa8 h LEU 24 N -0.06 0.62 -0.08 2.28 5.85 0.39 0.23 115.31 124.54 1wa8 h LEU 24 Ca 0.21 0.09 -0.07 0.00 0.84 0.00 0.00 57.88 58.95 1wa8 h LEU 24 Cb 0.38 -0.01 0.00 0.00 0.37 0.00 0.00 40.66 41.40 1wa8 h LEU 24 CO -0.47 0.18 -0.23 0.11 -0.34 0.00 0.00 178.44 177.68 1wa8 h LYS 25 N 0.58 0.30 -1.01 1.25 1.79 0.18 -1.51 116.57 118.17 1wa8 h LYS 25 Ca 0.58 -0.21 0.17 0.00 -2.18 0.00 0.00 60.65 59.01 1wa8 h LYS 25 Cb 1.17 0.03 -0.10 0.00 -1.58 0.00 0.00 32.23 31.75 1wa8 h LYS 25 CO -0.35 0.83 0.62 1.15 -1.08 0.00 0.00 179.45 180.62 1wa8 h THR 26 N -0.17 0.78 -0.05 -0.16 2.02 0.28 0.35 112.91 115.97 1wa8 h THR 26 Ca -0.00 -0.29 -0.03 0.00 0.77 0.00 0.00 66.41 66.86 1wa8 h THR 26 Cb 0.84 -0.14 0.00 0.00 -1.74 0.00 0.00 68.15 67.11 1wa8 h THR 26 CO 0.05 0.15 -0.08 1.56 0.37 0.00 0.00 175.52 177.57 1wa8 h GLN 27 N 0.84 0.14 -0.52 6.66 1.08 -0.67 -1.00 115.11 121.63 1wa8 h GLN 27 Ca 0.55 -0.09 0.08 0.00 -1.45 0.00 0.00 58.65 57.75 1wa8 h GLN 27 Cb 0.77 0.01 -0.07 0.00 -0.05 0.00 0.00 27.48 28.14 1wa8 h GLN 27 CO -0.34 0.66 0.14 0.82 -0.95 0.00 0.00 178.83 179.15 1wa8 h ILE 28 N -0.37 0.75 -0.69 2.54 2.04 -0.15 0.38 117.51 122.01 1wa8 h ILE 28 Ca 0.00 -0.10 -0.03 0.00 1.00 0.00 0.00 64.86 65.73 1wa8 h ILE 28 Cb 0.65 0.43 -0.03 0.00 -0.74 0.00 0.00 36.82 37.13 1wa8 h ILE 28 CO 0.02 0.05 0.31 -0.78 0.00 0.00 0.00 178.15 177.75 1wa8 h ASP 29 N 0.29 0.92 -0.81 1.72 3.58 -0.35 0.33 116.42 122.10 1wa8 h ASP 29 Ca 0.26 -0.15 0.09 0.00 0.42 0.00 0.00 57.03 57.66 1wa8 h ASP 29 Cb 0.33 -0.24 -0.07 0.00 1.72 0.00 0.00 39.33 41.07 1wa8 h ASP 29 CO -0.31 0.81 0.46 1.56 -2.88 0.00 0.00 179.24 178.88 1wa8 h GLN 30 N 0.96 0.74 0.28 0.28 4.20 0.37 0.12 115.11 122.07 1wa8 h GLN 30 Ca 0.23 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.89 1wa8 h GLN 30 Cb 0.15 -0.17 0.00 0.00 0.30 0.00 0.00 27.48 27.77 1wa8 h GLN 30 CO -0.03 0.49 -0.14 0.28 -0.67 0.00 0.00 178.83 178.77 1wa8 h VAL 31 N 0.76 0.67 -0.95 -0.54 2.07 -0.45 0.38 116.25 118.19 1wa8 h VAL 31 Ca 0.39 -0.76 0.27 0.00 0.82 0.00 0.00 66.70 67.43 1wa8 h VAL 31 Cb 0.37 1.03 -0.14 0.00 -1.52 0.00 0.00 31.29 31.02 1wa8 h VAL 31 CO -0.25 0.14 0.45 -0.33 0.02 0.00 0.00 177.57 177.60 1wa8 h GLU 32 N -0.84 0.33 0.13 1.57 5.08 -0.51 2.03 114.58 122.37 1wa8 h GLU 32 Ca -0.04 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 1wa8 h GLU 32 Cb 0.51 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.69 1wa8 h GLU 32 CO 0.06 0.22 -0.06 1.03 -1.00 0.00 0.00 179.01 179.26 1wa8 h SER 33 N 0.34 -0.14 -0.53 1.42 0.87 -0.71 -3.07 113.55 111.72 1wa8 h SER 33 Ca 0.65 -0.36 0.09 0.00 -1.23 0.00 0.00 61.79 60.94 1wa8 h SER 33 Cb 1.37 0.04 -0.07 0.00 -0.44 0.00 0.00 62.40 63.30 1wa8 h SER 33 CO -0.59 0.46 0.11 0.74 -0.53 0.00 0.00 176.83 177.02 1wa8 h THR 34 N -0.93 0.70 -0.87 2.23 2.02 0.11 0.23 112.91 116.41 1wa8 h THR 34 Ca -0.02 -0.09 0.20 0.00 0.77 0.00 0.00 66.41 67.27 1wa8 h THR 34 Cb 0.49 0.43 -0.06 0.00 -1.74 0.00 0.00 68.15 67.27 1wa8 h THR 34 CO 0.03 0.05 0.58 0.00 0.37 0.00 0.00 175.52 176.54 1wa8 h ALA 35 N 1.41 2.24 -0.88 6.16 0.00 0.31 0.75 119.26 129.25 1wa8 h ALA 35 Ca 0.27 0.01 0.22 0.00 0.00 0.00 0.00 54.91 55.41 1wa8 h ALA 35 Cb 0.37 -0.02 -0.12 0.00 0.00 0.00 0.00 17.79 18.01 1wa8 h ALA 35 CO -0.35 -0.50 0.37 0.78 0.00 0.00 0.00 179.25 179.55 1wa8 h GLY 36 N 0.37 1.49 2.00 0.00 0.00 -0.43 1.60 103.07 108.10 1wa8 h GLY 36 Ca 0.44 -0.15 -0.01 0.00 0.00 0.00 0.00 47.33 47.61 1wa8 h GLY 36 CO -0.15 -0.26 -0.05 1.76 0.00 0.00 0.00 176.54 177.83 1wa8 h SER 37 N 0.39 0.00 0.00 0.19 0.02 -0.90 -1.96 113.55 111.29 1wa8 h SER 37 Ca 0.55 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.50 1wa8 h SER 37 Cb 1.03 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.57 1wa8 h SER 37 CO -0.53 0.05 -0.11 -0.07 -1.14 0.00 0.00 176.83 175.03 1wa8 h LEU 38 N 0.00 0.00 -1.95 5.07 -0.00 0.20 -2.97 115.31 115.67 1wa8 h LEU 38 Ca -0.00 0.00 0.17 0.00 -0.00 0.00 0.00 57.88 58.05 1wa8 h LEU 38 Cb 0.64 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 41.27 1wa8 h LEU 38 CO 0.01 0.50 0.53 0.06 -0.00 0.00 0.00 178.44 179.53 1wa8 h GLN 39 N -0.89 0.00 -0.01 1.13 -0.00 0.27 1.82 115.11 117.43 1wa8 h GLN 39 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1wa8 h GLN 39 Cb 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.59 1wa8 h GLN 39 CO 0.00 0.00 -0.10 0.41 -0.00 0.00 0.00 178.83 179.14 1wa8 n GLY 40 N -1.58 -0.46 2.61 0.06 0.00 -0.74 -4.60 105.19 100.48 1wa8 n GLY 40 Ca 0.12 -0.38 -0.29 0.00 0.00 0.00 0.00 46.02 45.47 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 -2.24 0.39 0.16 1.61 1.11 0.62 -5.04 119.66 116.27 1wa8 s GLN 41 Ca 0.33 -0.75 -0.24 0.00 0.01 0.00 0.00 55.36 54.71 1wa8 s GLN 41 Cb 0.20 -1.48 0.06 0.00 -1.01 0.00 0.00 33.01 30.79 1wa8 s GLN 41 CO 0.42 -1.01 0.71 -1.58 0.01 0.00 0.00 175.29 173.84 1wa8 s TRP 42 N 1.90 -0.39 -0.27 0.91 0.23 -1.25 -4.73 118.94 115.34 1wa8 s TRP 42 Ca 0.09 0.13 -0.08 0.00 -2.03 0.00 0.00 56.10 54.21 1wa8 s TRP 42 Cb -0.17 0.60 -0.13 0.00 0.03 0.00 0.00 33.47 33.80 1wa8 s TRP 42 CO -0.32 -0.88 -0.31 0.54 0.96 0.00 0.00 176.95 176.94 1wa8 n ARG 43 N -0.38 0.60 0.00 4.98 5.12 -1.26 -4.92 116.66 120.80 1wa8 n ARG 43 Ca -0.12 0.22 0.00 0.00 -1.93 0.00 0.00 57.85 56.02 1wa8 n ARG 43 Cb 0.63 -1.48 0.00 0.00 -1.16 0.00 0.00 32.46 30.44 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 1.62 -2.32 0.21 -0.13 0.00 -1.26 -4.92 105.19 98.40 1wa8 n GLY 44 Ca -0.51 0.77 -0.07 0.00 0.00 0.00 0.00 46.02 46.20 1wa8 n GLY 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wa8 h ALA 45 N 1.80 -0.78 -0.83 4.61 0.00 -1.99 0.20 119.26 122.27 1wa8 h ALA 45 Ca 0.00 -0.05 0.24 0.00 0.00 0.00 0.00 54.91 55.10 1wa8 h ALA 45 Cb 0.00 0.62 -0.03 0.00 0.00 0.00 0.00 17.79 18.37 1wa8 h ALA 45 CO 0.00 -0.83 0.68 0.00 0.00 0.00 0.00 179.25 179.10 1wa8 h ALA 46 N -1.16 2.71 0.11 0.00 0.00 -1.97 0.49 119.26 119.45 1wa8 h ALA 46 Ca -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1wa8 h ALA 46 Cb 0.34 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1wa8 h ALA 46 CO -0.11 -1.11 -0.05 0.78 0.00 0.00 0.00 179.25 178.76 1wa8 h GLY 47 N 0.00 -0.15 1.39 0.00 0.00 -1.10 0.23 103.07 103.44 1wa8 h GLY 47 Ca 0.40 0.06 0.04 0.00 0.00 0.00 0.00 47.33 47.82 1wa8 h GLY 47 CO -0.00 -0.06 0.32 -0.91 0.00 0.00 0.00 176.54 175.89 1wa8 h THR 48 N -0.19 1.02 0.32 4.70 1.35 -0.03 1.74 112.91 121.83 1wa8 h THR 48 Ca -0.02 -0.17 -0.02 0.00 -0.55 0.00 0.00 66.41 65.66 1wa8 h THR 48 Cb 0.11 0.49 0.00 0.00 -1.73 0.00 0.00 68.15 67.02 1wa8 h THR 48 CO 0.02 0.09 -0.15 0.00 -0.25 0.00 0.00 175.52 175.23 1wa8 h ALA 49 N 1.73 -0.43 0.17 6.62 0.00 -0.07 0.23 119.26 127.52 1wa8 h ALA 49 Ca 0.20 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 1wa8 h ALA 49 Cb 0.17 0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.12 1wa8 h ALA 49 CO -0.05 -0.65 -0.08 0.00 0.00 0.00 0.00 179.25 178.47 1wa8 h ALA 50 N 0.02 -0.23 -0.47 0.00 0.00 0.09 -2.18 119.26 116.49 1wa8 h ALA 50 Ca -0.04 -0.22 0.08 0.00 0.00 0.00 0.00 54.91 54.73 1wa8 h ALA 50 Cb 0.44 0.09 -0.10 0.00 0.00 0.00 0.00 17.79 18.21 1wa8 h ALA 50 CO 0.07 -0.37 -0.39 0.37 0.00 0.00 0.00 179.25 178.93 1wa8 h GLN 51 N -0.73 -0.25 -0.00 0.00 -0.00 0.26 1.56 115.11 115.94 1wa8 h GLN 51 Ca -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 58.65 58.64 1wa8 h GLN 51 Cb 0.51 0.06 -0.00 0.00 0.00 0.00 0.00 27.48 28.05 1wa8 h GLN 51 CO 0.04 -0.17 0.00 0.00 0.00 0.00 0.00 178.83 178.70 1wa8 h ALA 52 N 0.65 1.25 0.03 3.38 0.00 -0.59 0.96 119.26 124.96 1wa8 h ALA 52 Ca 0.17 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 1wa8 h ALA 52 Cb 0.56 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1wa8 h ALA 52 CO -0.61 -0.00 -0.02 0.00 0.00 0.00 0.00 179.25 178.62 1wa8 h ALA 53 N 2.00 -0.04 -0.88 0.00 0.00 0.24 -2.13 119.26 118.44 1wa8 h ALA 53 Ca 0.00 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.70 1wa8 h ALA 53 Cb 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 17.77 1wa8 h ALA 53 CO -0.00 -0.05 0.46 -0.24 0.00 0.00 0.00 179.25 179.43 1wa8 h VAL 54 N -0.99 1.26 0.15 0.00 3.04 0.16 0.49 116.25 120.36 1wa8 h VAL 54 Ca -0.00 -0.66 -0.00 0.00 -1.01 0.00 0.00 66.70 65.02 1wa8 h VAL 54 Cb 0.39 0.09 -0.00 0.00 -2.01 0.00 0.00 31.29 29.76 1wa8 h VAL 54 CO 0.01 0.30 -0.09 1.62 -1.01 0.00 0.00 177.57 178.39 1wa8 h VAL 55 N 1.23 0.80 -0.56 1.51 3.04 0.83 0.98 116.25 124.09 1wa8 h VAL 55 Ca 0.31 0.00 -0.04 0.00 -1.01 0.00 0.00 66.70 65.96 1wa8 h VAL 55 Cb 0.05 0.80 -0.02 0.00 -2.01 0.00 0.00 31.29 30.11 1wa8 h VAL 55 CO -0.05 0.00 0.21 0.03 -1.01 0.00 0.00 177.57 176.75 1wa8 h ARG 56 N -0.24 0.85 -0.53 4.17 3.08 -0.99 -1.85 114.38 118.87 1wa8 h ARG 56 Ca -0.01 -0.16 -0.07 0.00 0.07 0.00 0.00 59.98 59.81 1wa8 h ARG 56 Cb 0.20 -0.13 -0.02 0.00 0.08 0.00 0.00 29.97 30.09 1wa8 h ARG 56 CO 0.02 0.75 0.07 0.35 -1.07 0.00 0.00 179.97 180.08 1wa8 h PHE 57 N 0.77 0.90 0.20 3.04 3.04 0.30 -1.71 116.94 123.48 1wa8 h PHE 57 Ca 0.18 -0.11 -0.01 0.00 3.98 0.00 0.00 57.97 62.02 1wa8 h PHE 57 Cb 0.23 -0.25 0.00 0.00 2.56 0.00 0.00 35.95 38.49 1wa8 h PHE 57 CO 0.01 0.79 -0.10 1.96 -2.02 0.00 0.00 178.31 178.95 1wa8 h GLN 58 N 0.81 -0.26 -0.00 1.11 1.08 0.14 0.60 115.11 118.58 1wa8 h GLN 58 Ca 0.17 0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.38 1wa8 h GLN 58 Cb 0.39 0.06 -0.00 0.00 -0.05 0.00 0.00 27.48 27.88 1wa8 h GLN 58 CO 0.01 -0.12 0.00 0.93 -0.95 0.00 0.00 178.83 178.70 1wa8 h GLU 59 N -0.34 0.00 0.00 1.46 4.39 -1.21 0.36 114.58 119.24 1wa8 h GLU 59 Ca -0.03 0.00 -0.19 0.00 0.34 0.00 0.00 59.36 59.48 1wa8 h GLU 59 Cb 0.26 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 28.89 1wa8 h GLU 59 CO 0.05 0.00 -0.90 0.00 -1.16 0.00 0.00 179.01 177.00 1wa8 h ALA 60 N 2.00 0.42 -0.70 3.43 0.00 -0.68 -3.25 119.26 120.48 1wa8 h ALA 60 Ca 0.00 -0.82 0.08 0.00 0.00 0.00 0.00 54.91 54.18 1wa8 h ALA 60 Cb 0.01 -0.14 -0.07 0.00 0.00 0.00 0.00 17.79 17.59 1wa8 h ALA 60 CO -0.00 1.12 0.37 0.00 0.00 0.00 0.00 179.25 180.74 1wa8 h ALA 61 N 1.11 0.96 0.75 0.00 0.00 0.24 0.93 119.26 123.25 1wa8 h ALA 61 Ca -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.90 1wa8 h ALA 61 Cb 1.69 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 19.41 1wa8 h ALA 61 CO 0.12 -0.00 -0.36 -0.91 0.00 0.00 0.00 179.25 178.10 1wa8 h ASN 62 N 0.65 -0.85 -1.03 0.00 2.35 -1.55 0.77 115.58 115.92 1wa8 h ASN 62 Ca 0.34 0.03 0.27 0.00 -0.55 0.00 0.00 56.30 56.38 1wa8 h ASN 62 Cb 0.30 0.22 -0.12 0.00 0.05 0.00 0.00 38.32 38.78 1wa8 h ASN 62 CO -0.24 -0.60 0.63 0.11 -1.65 0.00 0.00 177.43 175.68 1wa8 h LYS 63 N -1.02 0.47 -0.04 0.81 1.57 -1.46 0.94 116.57 117.83 1wa8 h LYS 63 Ca -0.10 -0.03 -0.20 0.00 -1.87 0.00 0.00 60.65 58.45 1wa8 h LYS 63 Cb 0.77 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.98 1wa8 h LYS 63 CO 0.17 0.31 -0.81 1.96 -0.57 0.00 0.00 179.45 180.51 1wa8 h GLN 64 N 0.48 0.36 -0.03 3.15 1.08 -0.20 -1.61 115.11 118.34 1wa8 h GLN 64 Ca 0.64 -0.33 -0.07 0.00 -1.45 0.00 0.00 58.65 57.44 1wa8 h GLN 64 Cb 1.41 0.08 -0.01 0.00 -0.05 0.00 0.00 27.48 28.91 1wa8 h GLN 64 CO -0.42 1.00 -0.31 0.87 -0.95 0.00 0.00 178.83 179.01 1wa8 h LYS 65 N 0.23 0.05 0.07 1.46 6.56 0.74 -1.02 116.57 124.66 1wa8 h LYS 65 Ca -0.05 -0.02 -0.00 0.00 -1.06 0.00 0.00 60.65 59.52 1wa8 h LYS 65 Cb 1.41 -0.00 0.00 0.00 -0.57 0.00 0.00 32.23 33.07 1wa8 h LYS 65 CO 0.14 0.36 -0.03 0.37 -2.06 0.00 0.00 179.45 178.23 1wa8 h GLN 66 N 0.05 -0.09 -0.55 3.15 5.75 -0.16 -2.58 115.11 120.69 1wa8 h GLN 66 Ca 0.00 0.01 0.16 0.00 -0.15 0.00 0.00 58.65 58.67 1wa8 h GLN 66 Cb 0.58 0.02 -0.02 0.00 1.07 0.00 0.00 27.48 29.13 1wa8 h GLN 66 CO 0.04 0.42 0.40 1.05 -2.65 0.00 0.00 178.83 178.09 1wa8 h GLU 67 N -0.93 0.00 0.40 1.69 -0.00 -1.23 1.65 114.58 116.15 1wa8 h GLU 67 Ca -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 59.36 59.33 1wa8 h GLU 67 Cb 0.55 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.31 1wa8 h GLU 67 CO 0.02 0.00 -0.19 -0.07 -0.00 0.00 0.00 179.01 178.76 1wa8 h LEU 68 N 0.00 -0.46 0.15 3.06 4.07 -1.22 -1.69 115.31 119.23 1wa8 h LEU 68 Ca 0.26 -0.09 -0.01 0.00 0.08 0.00 0.00 57.88 58.12 1wa8 h LEU 68 Cb 1.05 0.12 0.00 0.00 1.08 0.00 0.00 40.66 42.91 1wa8 h LEU 68 CO -0.00 -0.02 -0.07 -0.78 -1.08 0.00 0.00 178.44 176.48 1wa8 h ASP 69 N -1.04 -0.17 -0.79 -0.43 1.82 -0.89 1.13 116.42 116.05 1wa8 h ASP 69 Ca -0.05 -0.15 0.18 0.00 -0.39 0.00 0.00 57.03 56.62 1wa8 h ASP 69 Cb 0.52 0.04 -0.14 0.00 0.68 0.00 0.00 39.33 40.44 1wa8 h ASP 69 CO 0.09 0.05 0.03 1.05 -1.61 0.00 0.00 179.24 178.84 1wa8 h GLU 70 N -0.39 0.10 0.09 0.28 4.11 0.23 2.39 114.58 121.39 1wa8 h GLU 70 Ca -0.02 -0.01 -0.00 0.00 0.07 0.00 0.00 59.36 59.40 1wa8 h GLU 70 Cb 0.31 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.54 1wa8 h GLU 70 CO 0.03 0.07 -0.04 0.82 0.07 0.00 0.00 179.01 179.96 1wa8 h ILE 71 N 0.11 1.02 -0.22 -1.06 2.04 -1.09 0.19 117.51 118.50 1wa8 h ILE 71 Ca 0.44 -1.39 0.06 0.00 1.00 0.00 0.00 64.86 64.97 1wa8 h ILE 71 Cb 0.79 1.78 -0.01 0.00 -0.74 0.00 0.00 36.82 38.64 1wa8 h ILE 71 CO -0.68 0.29 0.36 0.77 0.00 0.00 0.00 178.15 178.88 1wa8 h SER 72 N -0.87 0.00 0.32 1.72 4.64 0.24 0.32 113.55 119.92 1wa8 h SER 72 Ca -0.01 0.00 -0.32 0.00 -0.47 0.00 0.00 61.79 60.99 1wa8 h SER 72 Cb 0.57 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.61 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 -3.41 1.58 -0.07 2.95 -1.04 0.79 -3.78 114.28 111.29 1wa8 n THR 73 Ca 0.03 -0.78 -0.09 0.00 -2.04 0.00 0.00 64.05 61.17 1wa8 n THR 73 Cb 0.47 -1.02 -0.03 0.00 -1.82 0.00 0.00 70.33 67.94 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 0.01 -1.07 -0.52 8.00 2.35 0.29 0.35 115.58 124.99 1wa8 h ASN 74 Ca -0.37 0.17 0.02 0.00 -0.55 0.00 0.00 56.30 55.57 1wa8 h ASN 74 Cb 2.06 0.48 -0.03 0.00 0.05 0.00 0.00 38.32 40.88 1wa8 h ASN 74 CO 0.06 -0.34 0.33 0.40 -1.65 0.00 0.00 177.43 176.23 1wa8 h ILE 75 N -0.31 1.09 -1.00 2.81 5.03 -1.68 0.02 117.51 123.48 1wa8 h ILE 75 Ca 0.14 -0.23 0.16 0.00 -0.12 0.00 0.00 64.86 64.81 1wa8 h ILE 75 Cb 0.54 0.37 -0.10 0.00 -3.03 0.00 0.00 36.82 34.61 1wa8 h ILE 75 CO -0.47 0.12 0.62 0.03 -0.68 0.00 0.00 178.15 177.77 1wa8 h ARG 76 N 0.66 0.82 0.00 2.37 2.47 -1.10 0.65 114.38 120.25 1wa8 h ARG 76 Ca 0.20 -0.05 0.00 0.00 -1.26 0.00 0.00 59.98 58.87 1wa8 h ARG 76 Cb -0.03 -0.19 0.00 0.00 -1.65 0.00 0.00 29.97 28.11 1wa8 h ARG 76 CO -0.07 0.55 0.00 1.96 0.56 0.00 0.00 179.97 182.97 1wa8 h GLN 77 N 0.85 0.00 0.00 0.04 1.08 0.64 -3.03 115.11 114.69 1wa8 h GLN 77 Ca 0.54 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.73 1wa8 h GLN 77 Cb 0.73 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.16 1wa8 h GLN 77 CO -0.32 0.00 -0.05 0.00 -0.95 0.00 0.00 178.83 177.51 1wa8 h ALA 78 N 2.18 1.30 0.00 3.87 0.00 0.22 -3.45 119.26 123.38 1wa8 h ALA 78 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1wa8 h ALA 78 Cb 0.82 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.61 1wa8 h ALA 78 CO 0.00 0.07 0.00 0.41 0.00 0.00 0.00 179.25 179.73 1wa8 n GLY 79 N -0.91 1.65 3.44 0.00 0.00 -1.14 -4.97 105.19 103.26 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 4.75 0.00 1.61 1.01 -1.21 -4.55 120.40 120.00 1wa8 s VAL 80 Ca 0.00 -1.52 0.00 0.00 0.00 0.00 0.00 61.98 60.46 1wa8 s VAL 80 Cb 0.00 -4.75 0.00 0.00 0.00 0.00 0.00 36.38 31.63 1wa8 s VAL 80 CO 0.00 -1.47 0.48 0.00 0.00 0.00 0.00 175.10 174.11 1wa8 n GLN 81 N 6.49 0.00 -3.18 2.72 10.64 -1.26 -4.66 117.38 128.13 1wa8 n GLN 81 Ca 0.21 -0.48 -0.06 0.00 -1.83 0.00 0.00 57.00 54.84 1wa8 n GLN 81 Cb 0.49 -0.44 -0.03 0.00 -0.86 0.00 0.00 30.24 29.39 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 -1.17 0.18 2.61 1.13 -1.26 -4.98 117.35 113.86 1wa8 s TYR 82 Ca 0.00 -0.33 0.00 0.00 -1.41 0.00 0.00 57.07 55.33 1wa8 s TYR 82 Cb 0.00 0.05 0.00 0.00 -1.10 0.00 0.00 41.96 40.91 1wa8 s TYR 82 CO 0.00 -1.12 0.00 0.45 -2.51 0.00 0.00 175.55 172.37 1wa8 n SER 83 N 4.02 -0.51 -0.92 -0.18 2.88 -1.26 -4.65 113.62 113.00 1wa8 n SER 83 Ca 0.13 0.32 0.03 0.00 -1.33 0.00 0.00 58.87 58.02 1wa8 n SER 83 Cb 0.53 0.63 0.15 0.00 -0.75 0.00 0.00 64.21 64.77 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 -3.04 2.31 -0.95 -1.46 0.63 -1.26 -4.56 116.66 108.33 1wa8 n ARG 84 Ca 0.00 -1.16 -0.24 0.00 -0.92 0.00 0.00 57.85 55.52 1wa8 n ARG 84 Cb 0.00 -1.67 -0.06 0.00 0.45 0.00 0.00 32.46 31.19 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 0.26 5.87 -1.31 5.13 0.00 -1.26 -4.51 120.51 124.68 1wa8 n ALA 85 Ca 0.10 -2.37 -0.31 0.00 0.00 0.00 0.00 53.44 50.86 1wa8 n ALA 85 Cb 0.53 -2.93 0.06 0.00 0.00 0.00 0.00 19.45 17.11 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 3.52 7.39 -0.50 0.00 2.03 -1.26 -4.44 116.55 123.28 1wa8 n ASP 86 Ca 0.53 -3.62 0.04 0.00 0.52 0.00 0.00 54.79 52.27 1wa8 n ASP 86 Cb 0.34 -1.02 0.12 0.00 -0.72 0.00 0.00 41.12 39.84 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1wa8 n GLU 87 N -0.53 1.63 0.29 -0.67 1.02 -1.26 -4.02 120.64 117.09 1wa8 n GLU 87 Ca 0.54 -0.94 0.16 0.00 -0.02 0.00 0.00 57.16 56.91 1wa8 n GLU 87 Cb 0.59 -1.22 0.87 0.00 -0.02 0.00 0.00 31.44 31.66 1wa8 n GLU 87 CO 0.00 0.00 0.00 1.05 1.18 0.00 0.00 177.13 179.36 1wa8 h GLU 88 N 1.51 0.00 -0.67 3.49 4.11 -1.98 0.67 114.58 121.71 1wa8 h GLU 88 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 1wa8 h GLU 88 Cb 0.37 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.62 1wa8 h GLU 88 CO 0.01 0.00 0.00 1.04 0.07 0.00 0.00 179.01 180.13 1wa8 n GLN 89 N -2.75 3.51 0.11 1.06 6.02 -1.26 -4.24 117.38 119.84 1wa8 n GLN 89 Ca -0.02 -2.19 0.09 0.00 -0.01 0.00 0.00 57.00 54.87 1wa8 n GLN 89 Cb 0.20 -1.94 0.43 0.00 1.02 0.00 0.00 30.24 29.96 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wa8 n GLN 90 N 0.55 0.12 0.06 -1.09 10.64 0.23 -0.26 117.38 127.63 1wa8 n GLN 90 Ca 0.19 0.52 0.12 0.00 -1.83 0.00 0.00 57.00 56.01 1wa8 n GLN 90 Cb 0.84 -1.81 0.20 0.00 -0.86 0.00 0.00 30.24 28.61 1wa8 n GLN 90 CO 0.00 0.00 0.00 0.94 -1.83 0.00 0.00 177.06 176.17 1wa8 n GLN 91 N -2.05 0.26 -0.92 2.61 0.00 -1.26 -3.72 117.38 112.30 1wa8 n GLN 91 Ca 0.00 0.09 0.01 0.00 -0.00 0.00 0.00 57.00 57.10 1wa8 n GLN 91 Cb 0.09 -1.67 0.16 0.00 0.00 0.00 0.00 30.24 28.82 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 -1.79 3.73 -2.64 1.69 0.00 0.64 -4.81 120.51 117.33 1wa8 n ALA 92 Ca 0.04 -3.28 -0.35 0.00 0.00 0.00 0.00 53.44 49.84 1wa8 n ALA 92 Cb 0.43 -0.39 0.00 0.00 0.00 0.00 0.00 19.45 19.49 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 -0.91 6.30 -0.04 0.00 7.99 -0.97 -4.55 117.00 124.81 1wa8 n LEU 93 Ca 0.21 -5.41 -0.08 0.00 -0.01 0.00 0.00 56.01 50.72 1wa8 n LEU 93 Cb 0.77 -0.92 -0.03 0.00 -0.11 0.00 0.00 43.42 43.13 1wa8 n LEU 93 CO 0.02 2.13 -0.78 -1.54 -1.51 0.00 0.00 177.39 175.71 1wa8 n SER 94 N -0.20 1.53 0.21 -1.43 3.41 -1.26 -4.26 113.62 111.62 1wa8 n SER 94 Ca 0.42 0.05 0.15 0.00 -0.26 0.00 0.00 58.87 59.23 1wa8 n SER 94 Cb 0.33 -0.21 0.75 0.00 -0.26 0.00 0.00 64.21 64.82 1wa8 n SER 94 CO 0.00 0.00 0.00 -1.28 -0.16 0.00 0.00 175.04 173.60 1wa8 h SER 95 N -0.20 0.00 0.00 4.04 0.87 -2.00 -2.94 113.55 113.32 1wa8 h SER 95 Ca -0.20 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.36 1wa8 h SER 95 Cb 1.22 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.18 1wa8 h SER 95 CO -0.10 0.00 -0.14 -0.61 -0.53 0.00 0.00 176.83 175.46 1wa8 h GLN 96 N 0.00 0.00 -6.86 2.24 -0.00 -1.87 -3.46 115.11 105.15 1wa8 h GLN 96 Ca 0.00 0.00 -0.50 0.00 -0.00 0.00 0.00 58.65 58.15 1wa8 h GLN 96 Cb 0.07 0.00 0.02 0.00 0.00 0.00 0.00 27.48 27.57 1wa8 h GLN 96 CO 0.00 0.00 0.45 0.00 0.00 0.00 0.00 178.83 179.28 1wa8 s MET 97 N -1.57 4.47 0.00 1.69 0.23 -1.11 -4.73 119.30 118.29 1wa8 s MET 97 Ca -0.04 1.70 0.00 0.00 -1.03 0.00 0.00 55.69 56.32 1wa8 s MET 97 Cb 0.01 -2.96 0.00 0.00 -1.53 0.00 0.00 34.83 30.34 1wa8 s MET 97 CO 0.06 0.09 0.00 0.41 -2.03 0.00 0.00 175.02 173.55 1wa8 n GLY 98 N 0.91 -1.96 0.00 3.16 0.00 -1.26 -4.79 105.19 101.25 1wa8 n GLY 98 Ca 0.01 0.66 0.04 0.00 0.00 0.00 0.00 46.02 46.73 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01