#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 0.34 -4.14 0.00 2.13 -1.26 -5.08 120.64 112.64 1wa8 n GLU 2 Ca 0.00 0.37 -0.15 0.00 0.66 0.00 0.00 57.16 58.04 1wa8 n GLU 2 Cb 0.00 -1.36 -0.06 0.00 0.27 0.00 0.00 31.44 30.29 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 -2.01 1.79 0.00 5.31 -1.94 -1.26 -5.10 119.30 116.09 1wa8 s MET 3 Ca -0.13 -1.77 0.00 0.00 -1.71 0.00 0.00 55.69 52.08 1wa8 s MET 3 Cb 0.02 0.40 0.00 0.00 2.01 0.00 0.00 34.83 37.26 1wa8 s MET 3 CO 0.20 -0.71 0.00 0.36 -0.01 0.00 0.00 175.02 174.85 1wa8 n LYS 4 N -0.54 0.00 0.00 2.03 0.00 -1.26 -4.84 118.16 113.55 1wa8 n LYS 4 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.34 1wa8 n LYS 4 Cb 0.62 -0.45 0.00 0.00 -0.00 0.00 0.00 35.03 35.21 1wa8 n LYS 4 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.40 175.03 1wa8 n THR 5 N -2.45 0.00 -0.80 0.58 5.66 -1.26 -4.81 114.28 111.20 1wa8 n THR 5 Ca 0.00 -0.49 -0.31 0.00 -3.05 0.00 0.00 64.05 60.19 1wa8 n THR 5 Cb 0.00 1.01 -0.04 0.00 -1.55 0.00 0.00 70.33 69.75 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 -0.32 0.34 -0.12 1.09 9.92 -1.26 -4.10 116.55 122.09 1wa8 n ASP 6 Ca 0.00 0.58 0.27 0.00 -0.53 0.00 0.00 54.79 55.11 1wa8 n ASP 6 Cb 0.02 -0.44 0.60 0.00 -0.64 0.00 0.00 41.12 40.66 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 2.03 2.69 -0.11 2.24 0.00 -1.94 1.33 119.26 125.50 1wa8 h ALA 7 Ca -0.23 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.62 1wa8 h ALA 7 Cb 0.68 0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.53 1wa8 h ALA 7 CO 0.41 -1.34 -0.06 0.00 0.00 0.00 0.00 179.25 178.26 1wa8 h ALA 8 N 0.99 0.16 0.01 0.00 0.00 -1.88 0.43 119.26 118.97 1wa8 h ALA 8 Ca 0.40 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 55.05 1wa8 h ALA 8 Cb 2.20 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.95 1wa8 h ALA 8 CO -0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 179.25 179.18 1wa8 h THR 9 N -0.13 1.32 -0.02 0.00 1.03 0.13 -1.16 112.91 114.09 1wa8 h THR 9 Ca 0.02 -1.02 0.03 0.00 -0.01 0.00 0.00 66.41 65.43 1wa8 h THR 9 Cb 0.53 2.02 -0.05 0.00 -1.07 0.00 0.00 68.15 69.57 1wa8 h THR 9 CO 0.02 0.26 -0.27 -0.07 -0.01 0.00 0.00 175.52 175.45 1wa8 h LEU 10 N -0.46 -0.80 -1.33 0.00 3.38 -0.88 0.26 115.31 115.48 1wa8 h LEU 10 Ca -0.00 0.11 0.11 0.00 0.09 0.00 0.00 57.88 58.19 1wa8 h LEU 10 Cb 0.44 0.33 -0.06 0.00 0.09 0.00 0.00 40.66 41.47 1wa8 h LEU 10 CO 0.00 -0.33 0.54 0.00 0.09 0.00 0.00 178.44 178.74 1wa8 h ALA 11 N 0.43 1.79 -0.26 1.53 0.00 -0.93 3.26 119.26 125.07 1wa8 h ALA 11 Ca 0.07 -0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.90 1wa8 h ALA 11 Cb 0.49 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1wa8 h ALA 11 CO -0.25 0.02 -0.16 0.37 0.00 0.00 0.00 179.25 179.24 1wa8 h GLN 12 N 0.71 0.45 0.13 0.00 -0.00 0.38 0.22 115.11 117.00 1wa8 h GLN 12 Ca 0.39 -0.14 -0.36 0.00 -0.00 0.00 0.00 58.65 58.55 1wa8 h GLN 12 Cb 0.54 -0.05 -0.01 0.00 0.00 0.00 0.00 27.48 27.96 1wa8 h GLN 12 CO -0.16 0.60 -1.92 0.93 0.00 0.00 0.00 178.83 178.28 1wa8 h GLU 13 N 0.42 0.28 0.32 1.69 5.08 0.27 -3.27 114.58 119.37 1wa8 h GLU 13 Ca 0.07 -0.47 -0.02 0.00 -1.00 0.00 0.00 59.36 57.94 1wa8 h GLU 13 Cb 0.52 0.18 0.00 0.00 0.50 0.00 0.00 28.75 29.95 1wa8 h GLU 13 CO 0.03 1.19 -0.15 0.00 -1.00 0.00 0.00 179.01 179.08 1wa8 h ALA 14 N 0.15 -0.43 -0.86 3.43 0.00 0.59 0.30 119.26 122.43 1wa8 h ALA 14 Ca -0.40 -0.12 0.18 0.00 0.00 0.00 0.00 54.91 54.57 1wa8 h ALA 14 Cb 2.05 0.17 -0.06 0.00 0.00 0.00 0.00 17.79 19.94 1wa8 h ALA 14 CO 0.11 -0.70 0.57 0.78 0.00 0.00 0.00 179.25 180.01 1wa8 h GLY 15 N -0.51 0.87 1.99 0.00 0.00 -0.74 0.61 103.07 105.28 1wa8 h GLY 15 Ca -0.04 -0.20 -0.19 0.00 0.00 0.00 0.00 47.33 46.90 1wa8 h GLY 15 CO 0.07 0.02 -0.88 -0.57 0.00 0.00 0.00 176.54 175.19 1wa8 h ASN 16 N 0.44 0.02 0.18 0.19 -1.24 -1.48 -3.31 115.58 110.38 1wa8 h ASN 16 Ca 0.44 -0.01 -0.01 0.00 0.71 0.00 0.00 56.30 57.43 1wa8 h ASN 16 Cb 1.03 -0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.08 1wa8 h ASN 16 CO -0.17 0.89 -0.08 0.15 -1.29 0.00 0.00 177.43 176.92 1wa8 h PHE 17 N 0.01 -0.22 -1.15 0.67 3.57 0.37 -3.18 116.94 117.00 1wa8 h PHE 17 Ca -0.01 -0.01 0.42 0.00 3.53 0.00 0.00 57.97 61.90 1wa8 h PHE 17 Cb 1.55 0.07 -0.14 0.00 2.79 0.00 0.00 35.95 40.22 1wa8 h PHE 17 CO 0.00 0.20 0.71 0.39 -2.23 0.00 0.00 178.31 177.38 1wa8 n GLU 18 N -4.94 -0.04 -0.13 1.11 1.02 0.16 0.31 120.64 118.14 1wa8 n GLU 18 Ca -0.08 1.18 -0.11 0.00 -0.02 0.00 0.00 57.16 58.13 1wa8 n GLU 18 Cb 0.26 -2.26 -0.02 0.00 -0.02 0.00 0.00 31.44 29.40 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 0.74 -0.26 3.49 2.43 -1.64 0.15 114.38 119.29 1wa8 h ARG 19 Ca 0.80 -0.29 -0.04 0.00 -0.81 0.00 0.00 59.98 59.64 1wa8 h ARG 19 Cb 2.43 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 31.93 1wa8 h ARG 19 CO -0.51 0.89 0.03 0.82 -1.51 0.00 0.00 179.97 179.68 1wa8 h ILE 20 N 0.54 1.24 0.07 1.20 2.04 0.49 0.19 117.51 123.28 1wa8 h ILE 20 Ca 0.09 -0.83 -0.00 0.00 1.00 0.00 0.00 64.86 65.12 1wa8 h ILE 20 Cb 0.62 1.28 0.00 0.00 -0.74 0.00 0.00 36.82 37.98 1wa8 h ILE 20 CO 0.04 0.27 -0.03 0.28 0.00 0.00 0.00 178.15 178.70 1wa8 h SER 21 N 0.24 -0.08 0.51 1.72 0.02 -0.53 0.57 113.55 116.00 1wa8 h SER 21 Ca 0.08 -0.02 -0.02 0.00 -0.84 0.00 0.00 61.79 60.99 1wa8 h SER 21 Cb 0.37 0.02 -0.00 0.00 0.14 0.00 0.00 62.40 62.92 1wa8 h SER 21 CO 0.01 -0.03 -0.30 1.23 -1.14 0.00 0.00 176.83 176.59 1wa8 h GLY 22 N -0.11 -0.81 0.54 -3.77 0.00 -0.62 0.14 103.07 98.44 1wa8 h GLY 22 Ca -0.01 0.33 0.04 0.00 0.00 0.00 0.00 47.33 47.70 1wa8 h GLY 22 CO 0.02 -0.30 -0.08 -0.55 0.00 0.00 0.00 176.54 175.62 1wa8 h ASP 23 N -0.77 -0.28 -0.71 0.19 3.32 -0.55 0.77 116.42 118.39 1wa8 h ASP 23 Ca -0.06 0.07 0.13 0.00 0.02 0.00 0.00 57.03 57.19 1wa8 h ASP 23 Cb 0.62 0.16 -0.09 0.00 0.22 0.00 0.00 39.33 40.24 1wa8 h ASP 23 CO 0.07 -0.11 0.25 0.25 -1.72 0.00 0.00 179.24 177.98 1wa8 h LEU 24 N -0.06 0.20 -0.58 1.55 5.85 0.34 0.51 115.31 123.11 1wa8 h LEU 24 Ca 0.10 0.11 -0.12 0.00 0.84 0.00 0.00 57.88 58.81 1wa8 h LEU 24 Cb 0.21 0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.33 1wa8 h LEU 24 CO -0.22 0.08 -0.17 0.50 -0.34 0.00 0.00 178.44 178.29 1wa8 h LYS 25 N 0.39 0.96 -0.56 1.25 3.64 0.56 -0.43 116.57 122.38 1wa8 h LYS 25 Ca 0.39 -0.37 0.01 0.00 -1.27 0.00 0.00 60.65 59.40 1wa8 h LYS 25 Cb 0.58 -0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 32.32 1wa8 h LYS 25 CO -0.40 1.04 0.37 1.15 -2.27 0.00 0.00 179.45 179.34 1wa8 h THR 26 N 0.84 1.14 -0.31 1.00 2.02 0.35 0.20 112.91 118.15 1wa8 h THR 26 Ca 0.12 -0.26 -0.06 0.00 0.77 0.00 0.00 66.41 66.98 1wa8 h THR 26 Cb 0.72 0.32 -0.01 0.00 -1.74 0.00 0.00 68.15 67.44 1wa8 h THR 26 CO 0.06 0.14 -0.06 1.56 0.37 0.00 0.00 175.52 177.58 1wa8 h GLN 27 N 0.75 0.58 0.25 6.66 1.08 0.04 -0.90 115.11 123.56 1wa8 h GLN 27 Ca 0.20 -0.22 0.00 0.00 -1.45 0.00 0.00 58.65 57.19 1wa8 h GLN 27 Cb -0.08 -0.04 -0.02 0.00 -0.05 0.00 0.00 27.48 27.29 1wa8 h GLN 27 CO -0.05 0.76 -0.23 0.82 -0.95 0.00 0.00 178.83 179.19 1wa8 h ILE 28 N 0.35 0.51 -0.94 2.54 2.04 -0.72 -0.64 117.51 120.66 1wa8 h ILE 28 Ca 0.08 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.05 1wa8 h ILE 28 Cb 0.54 0.51 -0.07 0.00 -0.74 0.00 0.00 36.82 37.06 1wa8 h ILE 28 CO 0.03 0.00 0.60 0.44 0.00 0.00 0.00 178.15 179.22 1wa8 h ASP 29 N -0.50 0.84 -0.51 1.72 5.19 -0.59 0.16 116.42 122.72 1wa8 h ASP 29 Ca -0.01 0.03 0.04 0.00 -0.62 0.00 0.00 57.03 56.47 1wa8 h ASP 29 Cb 0.46 -0.14 -0.04 0.00 0.18 0.00 0.00 39.33 39.79 1wa8 h ASP 29 CO -0.04 0.47 0.27 1.56 -3.12 0.00 0.00 179.24 178.39 1wa8 h GLN 30 N 0.92 0.52 0.03 3.56 4.20 -0.14 0.15 115.11 124.35 1wa8 h GLN 30 Ca 0.45 -0.03 -0.00 0.00 0.06 0.00 0.00 58.65 59.12 1wa8 h GLN 30 Cb 0.46 -0.12 0.00 0.00 0.30 0.00 0.00 27.48 28.12 1wa8 h GLN 30 CO -0.21 0.34 -0.02 0.28 -0.67 0.00 0.00 178.83 178.56 1wa8 h VAL 31 N 0.53 1.21 -0.92 -0.54 2.07 0.39 0.83 116.25 119.82 1wa8 h VAL 31 Ca 0.22 -0.80 0.19 0.00 0.82 0.00 0.00 66.70 67.14 1wa8 h VAL 31 Cb 0.11 1.74 -0.11 0.00 -1.52 0.00 0.00 31.29 31.51 1wa8 h VAL 31 CO -0.14 0.20 0.49 -0.33 0.02 0.00 0.00 177.57 177.81 1wa8 h GLU 32 N -0.40 0.58 0.02 1.57 5.08 -0.40 1.49 114.58 122.53 1wa8 h GLU 32 Ca -0.00 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.32 1wa8 h GLU 32 Cb 0.37 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.49 1wa8 h GLU 32 CO 0.01 0.39 -0.01 0.77 -1.00 0.00 0.00 179.01 179.16 1wa8 h SER 33 N 0.60 -0.03 -0.55 1.42 0.02 -0.54 -3.19 113.55 111.28 1wa8 h SER 33 Ca 0.54 -0.72 0.09 0.00 -0.84 0.00 0.00 61.79 60.86 1wa8 h SER 33 Cb 0.90 0.01 -0.07 0.00 0.14 0.00 0.00 62.40 63.37 1wa8 h SER 33 CO -0.42 0.77 0.16 0.74 -1.14 0.00 0.00 176.83 176.94 1wa8 h THR 34 N -0.89 0.74 -0.76 -2.27 2.02 0.15 0.27 112.91 112.17 1wa8 h THR 34 Ca -0.00 -0.11 0.20 0.00 0.77 0.00 0.00 66.41 67.26 1wa8 h THR 34 Cb 0.75 0.39 -0.04 0.00 -1.74 0.00 0.00 68.15 67.51 1wa8 h THR 34 CO 0.01 0.06 0.53 0.00 0.37 0.00 0.00 175.52 176.48 1wa8 h ALA 35 N 1.41 2.49 -0.93 6.16 0.00 0.20 0.65 119.26 129.23 1wa8 h ALA 35 Ca 0.28 -0.01 0.22 0.00 0.00 0.00 0.00 54.91 55.40 1wa8 h ALA 35 Cb 0.36 0.02 -0.12 0.00 0.00 0.00 0.00 17.79 18.05 1wa8 h ALA 35 CO -0.32 -0.71 0.48 0.78 0.00 0.00 0.00 179.25 179.47 1wa8 h GLY 36 N 0.15 1.67 1.75 0.00 0.00 -0.44 0.71 103.07 106.90 1wa8 h GLY 36 Ca 0.37 -0.23 -0.14 0.00 0.00 0.00 0.00 47.33 47.33 1wa8 h GLY 36 CO -0.06 -0.23 -0.56 1.76 0.00 0.00 0.00 176.54 177.46 1wa8 h SER 37 N 0.50 0.29 0.60 0.19 0.02 -0.94 -2.25 113.55 111.95 1wa8 h SER 37 Ca 0.58 -0.15 -0.03 0.00 -0.84 0.00 0.00 61.79 61.35 1wa8 h SER 37 Cb 1.08 -0.08 0.01 0.00 0.14 0.00 0.00 62.40 63.54 1wa8 h SER 37 CO -0.49 0.79 -0.29 -0.07 -1.14 0.00 0.00 176.83 175.63 1wa8 h LEU 38 N 0.20 -0.68 -1.46 5.07 -0.00 0.26 -2.65 115.31 116.06 1wa8 h LEU 38 Ca 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 57.88 57.90 1wa8 h LEU 38 Cb 1.04 0.18 0.00 0.00 -0.00 0.00 0.00 40.66 41.88 1wa8 h LEU 38 CO 0.09 -0.34 0.16 0.06 -0.00 0.00 0.00 178.44 178.40 1wa8 h GLN 39 N -1.09 0.00 -0.06 1.13 -0.00 -0.51 1.04 115.11 115.62 1wa8 h GLN 39 Ca -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.57 1wa8 h GLN 39 Cb 0.62 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.10 1wa8 h GLN 39 CO 0.13 0.00 0.00 0.41 -0.00 0.00 0.00 178.83 179.37 1wa8 n GLY 40 N -1.26 0.08 3.22 0.06 0.00 -0.85 -4.73 105.19 101.71 1wa8 n GLY 40 Ca -0.01 -0.44 -0.03 0.00 0.00 0.00 0.00 46.02 45.54 1wa8 n GLY 40 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1wa8 s GLN 41 N -1.94 0.47 0.18 1.61 0.74 0.36 -5.04 119.66 116.03 1wa8 s GLN 41 Ca 0.36 0.99 -0.24 0.00 0.05 0.00 0.00 55.36 56.52 1wa8 s GLN 41 Cb 0.20 0.32 0.06 0.00 1.10 0.00 0.00 33.01 34.68 1wa8 s GLN 41 CO 0.32 -0.46 0.89 -1.58 -0.55 0.00 0.00 175.29 173.90 1wa8 s TRP 42 N 2.74 -0.17 -0.42 1.67 0.52 -1.26 -4.74 118.94 117.28 1wa8 s TRP 42 Ca 0.09 -0.17 0.06 0.00 0.02 0.00 0.00 56.10 56.10 1wa8 s TRP 42 Cb -0.14 0.65 0.21 0.00 -1.15 0.00 0.00 33.47 33.04 1wa8 s TRP 42 CO -0.18 -0.91 0.51 0.54 0.02 0.00 0.00 176.95 176.94 1wa8 n ARG 43 N -0.45 0.49 -1.66 4.98 3.00 -1.26 -4.91 116.66 116.84 1wa8 n ARG 43 Ca -0.06 -2.91 0.00 0.00 -0.01 0.00 0.00 57.85 54.87 1wa8 n ARG 43 Cb 0.60 -1.45 0.00 0.00 0.00 0.00 0.00 32.46 31.62 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 2.16 -4.39 5.33 -0.13 0.00 -1.26 -4.54 105.19 102.37 1wa8 n GLY 44 Ca 0.23 -0.77 0.00 0.00 0.00 0.00 0.00 46.02 45.48 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 -1.94 0.00 -0.11 4.61 0.00 -1.26 -3.55 120.51 118.27 1wa8 n ALA 45 Ca 0.00 0.00 0.27 0.00 0.00 0.00 0.00 53.44 53.71 1wa8 n ALA 45 Cb 0.30 0.00 0.71 0.00 0.00 0.00 0.00 19.45 20.46 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 -0.67 2.63 0.17 0.00 0.00 -1.97 1.58 119.26 121.01 1wa8 h ALA 46 Ca 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1wa8 h ALA 46 Cb 0.00 0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1wa8 h ALA 46 CO 0.00 -1.08 -0.08 0.78 0.00 0.00 0.00 179.25 178.86 1wa8 h GLY 47 N 0.00 -0.24 1.12 0.00 0.00 -1.85 -1.48 103.07 100.61 1wa8 h GLY 47 Ca 0.37 0.09 -0.05 0.00 0.00 0.00 0.00 47.33 47.74 1wa8 h GLY 47 CO -0.00 -0.09 0.28 -0.91 0.00 0.00 0.00 176.54 175.81 1wa8 h THR 48 N -0.41 1.25 -0.20 4.70 1.35 -1.65 1.58 112.91 119.54 1wa8 h THR 48 Ca -0.02 -0.83 0.04 0.00 -0.55 0.00 0.00 66.41 65.05 1wa8 h THR 48 Cb 0.18 0.39 -0.04 0.00 -1.73 0.00 0.00 68.15 66.95 1wa8 h THR 48 CO 0.04 0.33 -0.03 0.00 -0.25 0.00 0.00 175.52 175.61 1wa8 h ALA 49 N 1.21 0.15 0.16 6.62 0.00 0.21 0.40 119.26 128.01 1wa8 h ALA 49 Ca 0.25 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.22 1wa8 h ALA 49 Cb 0.24 0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.16 1wa8 h ALA 49 CO -0.02 -0.46 -0.08 0.00 0.00 0.00 0.00 179.25 178.70 1wa8 h ALA 50 N 1.19 -0.23 -0.97 0.00 0.00 -0.94 -2.11 119.26 116.21 1wa8 h ALA 50 Ca 0.10 -0.05 0.28 0.00 0.00 0.00 0.00 54.91 55.24 1wa8 h ALA 50 Cb 0.14 0.08 -0.18 0.00 0.00 0.00 0.00 17.79 17.83 1wa8 h ALA 50 CO -0.19 -0.21 0.07 0.94 0.00 0.00 0.00 179.25 179.86 1wa8 n GLN 51 N -4.70 -0.08 0.04 0.00 0.00 0.54 0.10 117.38 113.28 1wa8 n GLN 51 Ca -0.03 1.44 -0.13 0.00 -0.00 0.00 0.00 57.00 58.29 1wa8 n GLN 51 Cb 0.08 -2.32 -0.09 0.00 0.00 0.00 0.00 30.24 27.92 1wa8 n GLN 51 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1wa8 h ALA 52 N 1.94 -0.09 -0.51 1.69 0.00 -0.29 -1.40 119.26 120.59 1wa8 h ALA 52 Ca 0.61 -0.16 0.15 0.00 0.00 0.00 0.00 54.91 55.51 1wa8 h ALA 52 Cb 1.32 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 19.12 1wa8 h ALA 52 CO -0.90 -0.40 0.40 0.00 0.00 0.00 0.00 179.25 178.36 1wa8 h ALA 53 N 0.50 2.41 -0.08 0.00 0.00 0.14 0.53 119.26 122.77 1wa8 h ALA 53 Ca -0.01 -0.02 -0.22 0.00 0.00 0.00 0.00 54.91 54.67 1wa8 h ALA 53 Cb 0.35 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1wa8 h ALA 53 CO 0.02 -0.67 -0.83 0.28 0.00 0.00 0.00 179.25 178.05 1wa8 h VAL 54 N 0.00 1.34 0.33 0.00 2.07 0.94 -1.31 116.25 119.61 1wa8 h VAL 54 Ca 0.24 -2.17 -0.02 0.00 0.82 0.00 0.00 66.70 65.58 1wa8 h VAL 54 Cb 1.05 2.17 0.00 0.00 -1.52 0.00 0.00 31.29 32.99 1wa8 h VAL 54 CO -0.00 0.66 -0.16 0.58 0.02 0.00 0.00 177.57 178.67 1wa8 h VAL 55 N 0.37 0.67 -0.08 2.57 2.07 0.10 0.52 116.25 122.46 1wa8 h VAL 55 Ca -0.06 -0.52 0.03 0.00 0.82 0.00 0.00 66.70 66.98 1wa8 h VAL 55 Cb 1.45 0.93 -0.04 0.00 -1.52 0.00 0.00 31.29 32.10 1wa8 h VAL 55 CO 0.15 0.10 -0.14 0.03 0.02 0.00 0.00 177.57 177.73 1wa8 h ARG 56 N -0.74 -0.19 -0.42 1.57 3.08 -0.97 0.16 114.38 116.88 1wa8 h ARG 56 Ca -0.05 0.01 -0.00 0.00 0.07 0.00 0.00 59.98 60.02 1wa8 h ARG 56 Cb 0.50 0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.57 1wa8 h ARG 56 CO 0.07 -0.12 0.25 0.35 -1.07 0.00 0.00 179.97 179.45 1wa8 h PHE 57 N -0.19 0.55 0.35 3.04 3.57 -1.24 -0.94 116.94 122.08 1wa8 h PHE 57 Ca 0.08 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.57 1wa8 h PHE 57 Cb 0.30 -0.18 -0.03 0.00 2.79 0.00 0.00 35.95 38.84 1wa8 h PHE 57 CO -0.24 0.38 -0.39 1.96 -2.23 0.00 0.00 178.31 177.79 1wa8 h GLN 58 N 0.55 -0.75 -0.33 1.11 1.08 0.55 1.15 115.11 118.47 1wa8 h GLN 58 Ca 0.15 0.05 0.10 0.00 -1.45 0.00 0.00 58.65 57.50 1wa8 h GLN 58 Cb -0.01 0.17 -0.01 0.00 -0.05 0.00 0.00 27.48 27.58 1wa8 h GLN 58 CO -0.03 -0.50 0.27 0.93 -0.95 0.00 0.00 178.83 178.55 1wa8 h GLU 59 N -0.78 0.00 0.00 1.46 4.39 -0.58 0.39 114.58 119.46 1wa8 h GLU 59 Ca -0.02 0.00 -0.21 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 -0.09 0.00 -1.05 0.00 -1.16 0.00 0.00 179.01 176.71 1wa8 h ALA 60 N 1.76 0.47 -0.47 3.43 0.00 0.31 -3.17 119.26 121.59 1wa8 h ALA 60 Ca 0.16 -0.93 0.06 0.00 0.00 0.00 0.00 54.91 54.20 1wa8 h ALA 60 Cb 0.71 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.40 1wa8 h ALA 60 CO -0.00 1.20 0.16 0.00 0.00 0.00 0.00 179.25 180.61 1wa8 h ALA 61 N 1.08 0.56 -0.12 0.00 0.00 0.57 0.68 119.26 122.03 1wa8 h ALA 61 Ca -0.05 0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 61 Cb 1.75 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.58 1wa8 h ALA 61 CO 0.11 -0.24 0.05 -0.91 0.00 0.00 0.00 179.25 178.26 1wa8 h ASN 62 N 0.33 0.16 -0.79 0.00 2.35 -1.56 0.38 115.58 116.44 1wa8 h ASN 62 Ca 0.22 -0.16 0.17 0.00 -0.55 0.00 0.00 56.30 55.98 1wa8 h ASN 62 Cb 0.23 -0.04 -0.11 0.00 0.05 0.00 0.00 38.32 38.45 1wa8 h ASN 62 CO -0.23 0.28 0.28 0.11 -1.65 0.00 0.00 177.43 176.21 1wa8 h LYS 63 N 0.04 0.35 -0.12 0.81 1.57 -1.33 0.49 116.57 118.38 1wa8 h LYS 63 Ca 0.04 -0.02 -0.07 0.00 -1.87 0.00 0.00 60.65 58.73 1wa8 h LYS 63 Cb 0.17 -0.08 -0.00 0.00 0.08 0.00 0.00 32.23 32.40 1wa8 h LYS 63 CO -0.00 0.23 -0.21 1.96 -0.57 0.00 0.00 179.45 180.86 1wa8 h GLN 64 N 0.36 0.36 -0.58 3.15 4.20 -0.48 -2.11 115.11 120.01 1wa8 h GLN 64 Ca 0.46 -0.22 0.15 0.00 0.06 0.00 0.00 58.65 59.10 1wa8 h GLN 64 Cb 0.79 0.02 -0.03 0.00 0.30 0.00 0.00 27.48 28.57 1wa8 h GLN 64 CO -0.49 0.81 0.41 0.87 -0.67 0.00 0.00 178.83 179.76 1wa8 h LYS 65 N -0.06 0.09 0.16 1.46 6.56 0.16 0.69 116.57 125.64 1wa8 h LYS 65 Ca 0.01 -0.01 -0.01 0.00 -1.06 0.00 0.00 60.65 59.58 1wa8 h LYS 65 Cb 0.79 -0.02 0.00 0.00 -0.57 0.00 0.00 32.23 32.43 1wa8 h LYS 65 CO 0.05 0.06 -0.08 0.37 -2.06 0.00 0.00 179.45 177.79 1wa8 h GLN 66 N 0.10 -0.21 0.00 3.15 5.75 0.08 -2.36 115.11 121.62 1wa8 h GLN 66 Ca 0.28 0.01 -0.01 0.00 -0.15 0.00 0.00 58.65 58.78 1wa8 h GLN 66 Cb 0.96 0.05 -0.00 0.00 1.07 0.00 0.00 27.48 29.56 1wa8 h GLN 66 CO -0.03 0.22 -0.03 0.93 -2.65 0.00 0.00 178.83 177.27 1wa8 h GLU 67 N -0.87 0.00 0.42 1.69 4.39 -0.61 0.23 114.58 119.83 1wa8 h GLU 67 Ca -0.02 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.66 1wa8 h GLU 67 Cb 0.52 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.18 1wa8 h GLU 67 CO 0.04 0.03 -0.20 1.25 -1.16 0.00 0.00 179.01 178.96 1wa8 h LEU 68 N 0.00 -0.48 0.18 1.33 5.85 0.39 -1.52 115.31 121.06 1wa8 h LEU 68 Ca -0.00 0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.72 1wa8 h LEU 68 Cb 0.18 0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.34 1wa8 h LEU 68 CO 0.00 -0.05 -0.09 -0.78 -0.34 0.00 0.00 178.44 177.18 1wa8 h ASP 69 N -1.15 -0.21 -0.69 1.25 3.58 -1.17 0.77 116.42 118.80 1wa8 h ASP 69 Ca -0.06 -0.08 0.15 0.00 0.42 0.00 0.00 57.03 57.46 1wa8 h ASP 69 Cb 0.45 0.05 -0.12 0.00 1.72 0.00 0.00 39.33 41.43 1wa8 h ASP 69 CO 0.10 -0.05 -0.00 1.05 -2.88 0.00 0.00 179.24 177.45 1wa8 h GLU 70 N -0.36 0.10 -0.28 0.28 4.11 -0.67 1.62 114.58 119.39 1wa8 h GLU 70 Ca -0.03 -0.01 -0.15 0.00 0.07 0.00 0.00 59.36 59.24 1wa8 h GLU 70 Cb 0.28 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.50 1wa8 h GLU 70 CO 0.04 0.07 -0.43 0.82 0.07 0.00 0.00 179.01 179.58 1wa8 h ILE 71 N 0.11 1.29 0.00 -1.06 2.04 -1.01 0.55 117.51 119.44 1wa8 h ILE 71 Ca 0.37 -1.62 -0.02 0.00 1.00 0.00 0.00 64.86 64.59 1wa8 h ILE 71 Cb 0.63 1.65 -0.00 0.00 -0.74 0.00 0.00 36.82 38.35 1wa8 h ILE 71 CO -0.61 0.52 -0.10 0.77 0.00 0.00 0.00 178.15 178.74 1wa8 h SER 72 N 0.54 0.00 0.42 1.72 4.64 0.34 -1.98 113.55 119.23 1wa8 h SER 72 Ca 0.03 0.00 -0.29 0.00 -0.47 0.00 0.00 61.79 61.05 1wa8 h SER 72 Cb 1.03 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 63.07 1wa8 h SER 72 CO 0.10 0.10 -1.80 0.41 -0.87 0.00 0.00 176.83 174.76 1wa8 n THR 73 N -3.96 1.52 -0.20 2.95 -1.04 0.52 -3.97 114.28 110.11 1wa8 n THR 73 Ca -0.02 -0.80 0.28 0.00 -2.04 0.00 0.00 64.05 61.47 1wa8 n THR 73 Cb 0.19 -0.90 0.70 0.00 -1.82 0.00 0.00 70.33 68.49 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 0.06 -0.17 8.00 2.35 0.91 0.64 115.58 127.36 1wa8 h ASN 74 Ca -0.32 0.01 -0.17 0.00 -0.55 0.00 0.00 56.30 55.27 1wa8 h ASN 74 Cb 2.01 -0.00 0.01 0.00 0.05 0.00 0.00 38.32 40.38 1wa8 h ASN 74 CO 0.07 0.02 -0.57 0.40 -1.65 0.00 0.00 177.43 175.70 1wa8 h ILE 75 N 0.06 1.31 -0.87 2.81 1.08 -1.67 -1.97 117.51 118.26 1wa8 h ILE 75 Ca 0.44 -1.80 0.05 0.00 -0.39 0.00 0.00 64.86 63.16 1wa8 h ILE 75 Cb 1.68 1.95 -0.06 0.00 -3.07 0.00 0.00 36.82 37.32 1wa8 h ILE 75 CO -0.03 0.56 0.55 0.03 -0.69 0.00 0.00 178.15 178.57 1wa8 h ARG 76 N 0.39 0.99 0.00 2.37 -0.00 0.07 0.43 114.38 118.63 1wa8 h ARG 76 Ca -0.02 -0.06 -0.03 0.00 -0.50 0.00 0.00 59.98 59.37 1wa8 h ARG 76 Cb 1.19 -0.22 -0.00 0.00 0.00 0.00 0.00 29.97 30.94 1wa8 h ARG 76 CO 0.12 0.65 -0.16 1.96 0.00 0.00 0.00 179.97 182.55 1wa8 h GLN 77 N 1.02 0.00 0.00 0.04 1.08 -1.18 -2.69 115.11 113.37 1wa8 h GLN 77 Ca 0.37 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.56 1wa8 h GLN 77 Cb 0.12 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 27.55 1wa8 h GLN 77 CO -0.16 0.16 -0.05 0.00 -0.95 0.00 0.00 178.83 177.83 1wa8 h ALA 78 N 1.84 1.34 0.00 3.87 0.00 -0.10 -3.45 119.26 122.76 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 0.79 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.58 1wa8 h ALA 78 CO 0.02 0.07 0.00 0.41 0.00 0.00 0.00 179.25 179.75 1wa8 n GLY 79 N -0.97 1.72 3.36 0.00 0.00 -1.02 -5.04 105.19 103.24 1wa8 n GLY 79 Ca -0.02 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.53 1wa8 n GLY 79 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wa8 s VAL 80 N -2.00 5.43 0.00 1.61 1.01 -1.15 -4.63 120.40 120.68 1wa8 s VAL 80 Ca 0.00 -2.30 0.00 0.00 0.00 0.00 0.00 61.98 59.68 1wa8 s VAL 80 Cb 0.00 -4.54 0.00 0.00 0.00 0.00 0.00 36.38 31.84 1wa8 s VAL 80 CO 0.00 -1.13 0.35 0.00 0.00 0.00 0.00 175.10 174.32 1wa8 n GLN 81 N 4.50 0.20 -3.42 2.72 10.64 -1.26 -4.45 117.38 126.32 1wa8 n GLN 81 Ca 0.16 -0.40 -0.19 0.00 -1.83 0.00 0.00 57.00 54.74 1wa8 n GLN 81 Cb 0.47 -0.61 -0.10 0.00 -0.86 0.00 0.00 30.24 29.14 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 -0.37 0.15 2.61 1.13 -1.26 -4.97 117.35 114.54 1wa8 s TYR 82 Ca 0.00 -0.25 0.00 0.00 -1.41 0.00 0.00 57.07 55.41 1wa8 s TYR 82 Cb 0.00 -0.51 0.00 0.00 -1.10 0.00 0.00 41.96 40.35 1wa8 s TYR 82 CO 0.00 -0.91 0.00 -1.13 -2.51 0.00 0.00 175.55 171.00 1wa8 n SER 83 N 5.30 -0.39 -0.97 -0.18 3.41 -1.26 -4.82 113.62 114.71 1wa8 n SER 83 Ca -0.03 0.27 0.03 0.00 -0.26 0.00 0.00 58.87 58.88 1wa8 n SER 83 Cb 0.46 0.50 0.16 0.00 -0.26 0.00 0.00 64.21 65.07 1wa8 n SER 83 CO 0.00 0.00 0.00 -2.11 -0.16 0.00 0.00 175.04 172.77 1wa8 n ARG 84 N -2.96 2.43 -0.82 4.33 1.85 -1.26 -4.59 116.66 115.64 1wa8 n ARG 84 Ca 0.00 -1.26 -0.22 0.00 -1.00 0.00 0.00 57.85 55.37 1wa8 n ARG 84 Cb 0.00 -1.70 -0.04 0.00 -1.05 0.00 0.00 32.46 29.67 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1wa8 n ALA 85 N 0.28 5.18 -1.87 2.89 0.00 -1.26 -4.38 120.51 121.36 1wa8 n ALA 85 Ca 0.11 -2.08 -0.30 0.00 0.00 0.00 0.00 53.44 51.17 1wa8 n ALA 85 Cb 0.56 -2.91 0.04 0.00 0.00 0.00 0.00 19.45 17.15 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 3.75 6.08 -0.29 0.00 9.92 -1.26 -4.64 116.55 130.11 1wa8 n ASP 86 Ca 0.47 -3.77 0.03 0.00 -0.53 0.00 0.00 54.79 50.99 1wa8 n ASP 86 Cb 0.25 -0.65 0.09 0.00 -0.64 0.00 0.00 41.12 40.18 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 1wa8 n GLU 87 N -0.72 1.36 -0.16 -1.24 -0.58 -1.26 -4.06 120.64 113.99 1wa8 n GLU 87 Ca 0.50 -0.56 -0.02 0.00 -0.42 0.00 0.00 57.16 56.66 1wa8 n GLU 87 Cb 0.73 -1.13 0.07 0.00 -0.57 0.00 0.00 31.44 30.53 1wa8 n GLU 87 CO 0.00 0.00 0.00 1.49 -0.48 0.00 0.00 177.13 178.14 1wa8 h GLU 88 N 0.92 0.26 -0.74 3.49 4.57 -1.97 0.13 114.58 121.24 1wa8 h GLU 88 Ca 0.00 -0.02 -0.08 0.00 -1.18 0.00 0.00 59.36 58.09 1wa8 h GLU 88 Cb 0.21 -0.06 -0.05 0.00 -0.16 0.00 0.00 28.75 28.70 1wa8 h GLU 88 CO 0.00 0.17 0.10 0.00 -1.18 0.00 0.00 179.01 178.10 1wa8 n GLN 89 N -5.08 3.60 -0.05 1.92 10.64 -1.26 -4.34 117.38 122.81 1wa8 n GLN 89 Ca 0.06 -2.39 -0.01 0.00 -1.83 0.00 0.00 57.00 52.82 1wa8 n GLN 89 Cb 0.24 -2.05 -0.00 0.00 -0.86 0.00 0.00 30.24 27.56 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 2.61 0.00 -0.11 2.61 5.75 -0.96 -3.33 115.11 121.68 1wa8 h GLN 90 Ca 0.09 0.00 0.03 0.00 -0.15 0.00 0.00 58.65 58.63 1wa8 h GLN 90 Cb 1.79 0.00 -0.00 0.00 1.07 0.00 0.00 27.48 30.34 1wa8 h GLN 90 CO 0.47 0.00 0.32 0.37 -2.65 0.00 0.00 178.83 177.34 1wa8 h GLN 91 N -0.96 0.00 0.00 1.69 4.15 -1.75 -0.81 115.11 117.43 1wa8 h GLN 91 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1wa8 h GLN 91 Cb 0.15 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.84 1wa8 h GLN 91 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 178.83 176.90 1wa8 n ALA 92 N -2.05 -0.20 -0.22 3.38 0.00 -1.25 -1.68 120.51 118.49 1wa8 n ALA 92 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.52 1wa8 n ALA 92 Cb 0.41 0.04 0.35 0.00 0.00 0.00 0.00 19.45 20.25 1wa8 n ALA 92 CO 0.00 0.00 0.00 1.37 0.00 0.00 0.00 177.50 178.87 1wa8 h LEU 93 N 0.00 0.69 -0.81 0.00 8.10 -1.61 -1.59 115.31 120.09 1wa8 h LEU 93 Ca 0.00 0.01 0.17 0.00 0.11 0.00 0.00 57.88 58.17 1wa8 h LEU 93 Cb 0.00 -0.13 -0.15 0.00 -0.44 0.00 0.00 40.66 39.94 1wa8 h LEU 93 CO 0.00 0.42 -0.14 0.77 -4.11 0.00 0.00 178.44 175.39 1wa8 h SER 94 N 0.77 -0.64 -0.75 0.17 4.64 -1.05 1.04 113.55 117.72 1wa8 h SER 94 Ca 0.35 0.23 0.09 0.00 -0.47 0.00 0.00 61.79 62.00 1wa8 h SER 94 Cb 0.37 0.46 -0.07 0.00 -0.31 0.00 0.00 62.40 62.85 1wa8 h SER 94 CO -0.13 -0.25 0.40 -1.28 -0.87 0.00 0.00 176.83 174.70 1wa8 h SER 95 N 0.02 0.56 -0.37 4.97 0.87 -0.37 0.34 113.55 119.58 1wa8 h SER 95 Ca 0.41 0.05 0.00 0.00 -1.23 0.00 0.00 61.79 61.02 1wa8 h SER 95 Cb 0.67 -0.05 0.00 0.00 -0.44 0.00 0.00 62.40 62.58 1wa8 h SER 95 CO -0.80 0.32 0.00 1.67 -0.53 0.00 0.00 176.83 177.49 1wa8 n GLN 96 N -4.81 2.36 -3.44 2.24 7.27 0.26 -4.66 117.38 116.60 1wa8 n GLN 96 Ca 0.12 -1.53 -0.44 0.00 0.07 0.00 0.00 57.00 55.22 1wa8 n GLN 96 Cb 0.27 -1.53 -0.04 0.00 2.41 0.00 0.00 30.24 31.35 1wa8 n GLN 96 CO 0.00 0.00 0.00 1.41 0.07 0.00 0.00 177.06 178.54 1wa8 s MET 97 N -1.64 3.46 0.00 3.69 1.75 0.29 -4.88 119.30 121.97 1wa8 s MET 97 Ca 0.28 -2.66 0.00 0.00 -1.25 0.00 0.00 55.69 52.05 1wa8 s MET 97 Cb 0.17 -4.27 0.00 0.00 2.84 0.00 0.00 34.83 33.57 1wa8 s MET 97 CO 0.15 -1.26 0.00 0.41 -0.65 0.00 0.00 175.02 173.67 1wa8 n GLY 98 N 3.54 0.73 0.00 2.11 0.00 -1.26 -4.91 105.19 105.39 1wa8 n GLY 98 Ca 0.15 0.39 0.00 0.00 0.00 0.00 0.00 46.02 46.56 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65