#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 0.47 -1.47 0.00 1.02 -1.26 -4.73 120.64 114.67 1wa8 n GLU 2 Ca 0.00 0.16 -0.41 0.00 -0.02 0.00 0.00 57.16 56.89 1wa8 n GLU 2 Cb 0.00 -1.32 -0.04 0.00 -0.02 0.00 0.00 31.44 30.06 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.33 1.18 0.00 0.00 177.13 176.98 1wa8 n MET 3 N -3.56 1.91 -0.01 3.49 2.81 -1.26 -4.36 117.12 116.15 1wa8 n MET 3 Ca -0.39 -2.17 0.11 0.00 -1.81 0.00 0.00 57.70 53.44 1wa8 n MET 3 Cb 0.83 -3.13 -0.16 0.00 -0.71 0.00 0.00 33.22 30.05 1wa8 n MET 3 CO 0.00 0.00 0.00 0.36 1.51 0.00 0.00 175.97 177.84 1wa8 n LYS 4 N 7.03 0.56 0.00 0.03 2.85 -1.26 -4.29 118.16 123.08 1wa8 n LYS 4 Ca 0.50 -0.17 0.02 0.00 -1.05 0.00 0.00 58.31 57.61 1wa8 n LYS 4 Cb 0.41 -1.52 -0.01 0.00 -0.65 0.00 0.00 35.03 33.26 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 -2.14 0.00 -1.36 0.58 -2.24 -1.26 -4.84 114.28 103.02 1wa8 n THR 5 Ca -0.03 -0.42 -0.43 0.00 -2.27 0.00 0.00 64.05 60.90 1wa8 n THR 5 Cb 0.53 1.03 -0.00 0.00 -2.10 0.00 0.00 70.33 69.79 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 -0.72 -2.03 0.32 3.42 9.92 -1.26 -4.53 116.55 121.66 1wa8 n ASP 6 Ca 0.01 0.89 0.22 0.00 -0.53 0.00 0.00 54.79 55.38 1wa8 n ASP 6 Cb 0.09 -0.96 1.11 0.00 -0.64 0.00 0.00 41.12 40.72 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 0.57 1.00 -0.26 2.24 0.00 -1.92 -1.11 119.26 119.78 1wa8 h ALA 7 Ca -0.37 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.53 1wa8 h ALA 7 Cb 1.43 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.21 1wa8 h ALA 7 CO 0.50 0.00 0.10 0.00 0.00 0.00 0.00 179.25 179.84 1wa8 h ALA 8 N 2.00 0.34 -0.00 0.00 0.00 -1.85 0.52 119.26 120.27 1wa8 h ALA 8 Ca 0.00 -0.13 -0.08 0.00 0.00 0.00 0.00 54.91 54.70 1wa8 h ALA 8 Cb 0.10 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 17.79 1wa8 h ALA 8 CO 0.00 -0.05 -0.30 0.00 0.00 0.00 0.00 179.25 178.90 1wa8 h THR 9 N 0.27 1.52 -0.09 0.00 1.03 -1.60 -2.35 112.91 111.70 1wa8 h THR 9 Ca 0.09 -1.95 0.03 0.00 -0.01 0.00 0.00 66.41 64.57 1wa8 h THR 9 Cb 0.20 2.72 -0.04 0.00 -1.07 0.00 0.00 68.15 69.96 1wa8 h THR 9 CO -0.01 0.54 -0.12 -0.07 -0.01 0.00 0.00 175.52 175.85 1wa8 h LEU 10 N -0.43 -0.38 -2.17 0.00 3.38 -1.23 0.56 115.31 115.05 1wa8 h LEU 10 Ca -0.04 0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1wa8 h LEU 10 Cb 1.04 0.18 -0.00 0.00 0.09 0.00 0.00 40.66 41.97 1wa8 h LEU 10 CO 0.06 -0.17 0.00 0.00 0.09 0.00 0.00 178.44 178.42 1wa8 h ALA 11 N 0.87 1.83 0.01 1.53 0.00 -0.04 3.08 119.26 126.55 1wa8 h ALA 11 Ca 0.07 -0.00 -0.21 0.00 0.00 0.00 0.00 54.91 54.77 1wa8 h ALA 11 Cb 0.27 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1wa8 h ALA 11 CO -0.19 -0.00 -0.92 0.37 0.00 0.00 0.00 179.25 178.51 1wa8 h GLN 12 N 0.00 0.28 0.00 0.00 4.15 -0.24 -1.97 115.11 117.33 1wa8 h GLN 12 Ca 0.00 -0.31 -0.09 0.00 0.77 0.00 0.00 58.65 59.02 1wa8 h GLN 12 Cb 0.00 0.09 -0.01 0.00 0.21 0.00 0.00 27.48 27.77 1wa8 h GLN 12 CO -0.00 1.02 -0.84 0.39 -1.93 0.00 0.00 178.83 177.47 1wa8 n GLU 13 N -3.68 0.50 -0.23 1.69 1.02 0.17 -3.97 120.64 116.14 1wa8 n GLU 13 Ca -0.05 0.52 0.16 0.00 -0.02 0.00 0.00 57.16 57.77 1wa8 n GLU 13 Cb 0.83 -1.69 0.47 0.00 -0.02 0.00 0.00 31.44 31.02 1wa8 n GLU 13 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wa8 h ALA 14 N -0.84 2.06 -0.67 0.62 0.00 0.53 0.12 119.26 121.09 1wa8 h ALA 14 Ca -0.14 0.02 0.09 0.00 0.00 0.00 0.00 54.91 54.88 1wa8 h ALA 14 Cb 0.82 -0.06 -0.07 0.00 0.00 0.00 0.00 17.79 18.48 1wa8 h ALA 14 CO -0.08 -0.31 0.32 0.78 0.00 0.00 0.00 179.25 179.96 1wa8 h GLY 15 N 0.50 0.99 1.96 0.00 0.00 -1.42 0.81 103.07 105.91 1wa8 h GLY 15 Ca 0.44 -0.20 -0.18 0.00 0.00 0.00 0.00 47.33 47.39 1wa8 h GLY 15 CO -0.18 0.05 -0.84 3.45 0.00 0.00 0.00 176.54 179.03 1wa8 h ASN 16 N 0.56 0.05 0.18 0.19 7.08 -0.99 -3.30 115.58 119.36 1wa8 h ASN 16 Ca 0.33 -0.04 -0.01 0.00 -3.08 0.00 0.00 56.30 53.50 1wa8 h ASN 16 Cb 0.34 -0.02 0.00 0.00 -2.08 0.00 0.00 38.32 36.56 1wa8 h ASN 16 CO -0.26 0.87 -0.09 0.15 -2.08 0.00 0.00 177.43 176.02 1wa8 h PHE 17 N 0.02 -0.23 -1.92 4.14 3.57 0.69 -2.87 116.94 120.35 1wa8 h PHE 17 Ca -0.02 -0.01 0.56 0.00 3.53 0.00 0.00 57.97 62.04 1wa8 h PHE 17 Cb 1.48 0.08 -0.08 0.00 2.79 0.00 0.00 35.95 40.22 1wa8 h PHE 17 CO 0.01 0.11 1.38 0.39 -2.23 0.00 0.00 178.31 177.97 1wa8 n GLU 18 N -5.04 -0.00 0.03 1.11 1.02 0.26 0.33 120.64 118.35 1wa8 n GLU 18 Ca -0.09 1.05 -0.19 0.00 -0.02 0.00 0.00 57.16 57.91 1wa8 n GLU 18 Cb 0.23 -2.43 -0.10 0.00 -0.02 0.00 0.00 31.44 29.12 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 0.64 -0.24 3.49 2.43 -1.63 -0.93 114.38 118.14 1wa8 h ARG 19 Ca 0.92 -0.67 -0.05 0.00 -0.81 0.00 0.00 59.98 59.36 1wa8 h ARG 19 Cb 3.67 0.19 -0.01 0.00 -0.42 0.00 0.00 29.97 33.40 1wa8 h ARG 19 CO -0.02 1.27 -0.06 0.82 -1.51 0.00 0.00 179.97 180.47 1wa8 h ILE 20 N 0.29 1.28 0.48 1.20 2.04 0.56 0.26 117.51 123.62 1wa8 h ILE 20 Ca -0.11 -1.07 -0.02 0.00 1.00 0.00 0.00 64.86 64.66 1wa8 h ILE 20 Cb 1.57 1.49 0.00 0.00 -0.74 0.00 0.00 36.82 39.14 1wa8 h ILE 20 CO 0.18 0.33 -0.23 -1.28 0.00 0.00 0.00 178.15 177.15 1wa8 h SER 21 N 0.21 -0.54 -0.43 1.72 0.87 -0.70 0.55 113.55 115.23 1wa8 h SER 21 Ca 0.06 -0.02 0.03 0.00 -1.23 0.00 0.00 61.79 60.63 1wa8 h SER 21 Cb 0.52 0.14 -0.04 0.00 -0.44 0.00 0.00 62.40 62.59 1wa8 h SER 21 CO 0.02 -0.33 0.21 1.23 -0.53 0.00 0.00 176.83 177.44 1wa8 h GLY 22 N -0.72 0.59 1.34 5.77 0.00 -1.17 -0.38 103.07 108.49 1wa8 h GLY 22 Ca -0.07 -0.15 -0.04 0.00 0.00 0.00 0.00 47.33 47.08 1wa8 h GLY 22 CO 0.11 0.11 0.20 -1.80 0.00 0.00 0.00 176.54 175.15 1wa8 h ASP 23 N 0.43 0.77 0.34 0.19 3.58 -0.36 0.16 116.42 121.54 1wa8 h ASP 23 Ca 0.18 -0.11 -0.01 0.00 0.42 0.00 0.00 57.03 57.51 1wa8 h ASP 23 Cb 0.09 -0.20 -0.00 0.00 1.72 0.00 0.00 39.33 40.93 1wa8 h ASP 23 CO -0.13 0.72 -0.19 -0.07 -2.88 0.00 0.00 179.24 176.69 1wa8 h LEU 24 N 0.82 -0.47 -1.14 2.28 3.38 0.12 0.16 115.31 120.45 1wa8 h LEU 24 Ca 0.19 0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.17 1wa8 h LEU 24 Cb 0.21 0.14 -0.03 0.00 0.09 0.00 0.00 40.66 41.07 1wa8 h LEU 24 CO -0.01 -0.31 0.34 0.50 0.09 0.00 0.00 178.44 179.04 1wa8 h LYS 25 N -0.50 0.94 0.31 1.13 3.64 -0.80 -1.70 116.57 119.59 1wa8 h LYS 25 Ca -0.04 -0.11 0.00 0.00 -1.27 0.00 0.00 60.65 59.23 1wa8 h LYS 25 Cb 0.41 -0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 32.02 1wa8 h LYS 25 CO 0.05 0.71 -0.35 1.15 -2.27 0.00 0.00 179.45 178.74 1wa8 h THR 26 N 0.94 0.27 -0.41 1.00 2.02 -0.08 0.74 112.91 117.39 1wa8 h THR 26 Ca 0.24 0.00 0.06 0.00 0.77 0.00 0.00 66.41 67.47 1wa8 h THR 26 Cb 0.07 0.27 -0.05 0.00 -1.74 0.00 0.00 68.15 66.70 1wa8 h THR 26 CO -0.03 0.00 0.10 1.56 0.37 0.00 0.00 175.52 177.52 1wa8 h GLN 27 N -0.70 0.24 -0.70 6.66 1.08 -0.71 0.74 115.11 121.71 1wa8 h GLN 27 Ca -0.01 -0.01 0.12 0.00 -1.45 0.00 0.00 58.65 57.29 1wa8 h GLN 27 Cb 0.65 -0.05 -0.09 0.00 -0.05 0.00 0.00 27.48 27.94 1wa8 h GLN 27 CO -0.09 0.16 0.28 0.82 -0.95 0.00 0.00 178.83 179.04 1wa8 h ILE 28 N 0.25 0.71 -0.60 2.54 2.04 -0.91 0.15 117.51 121.68 1wa8 h ILE 28 Ca 0.19 -0.15 -0.03 0.00 1.00 0.00 0.00 64.86 65.87 1wa8 h ILE 28 Cb 0.21 0.23 -0.03 0.00 -0.74 0.00 0.00 36.82 36.49 1wa8 h ILE 28 CO -0.23 0.08 0.26 -0.78 0.00 0.00 0.00 178.15 177.48 1wa8 h ASP 29 N 0.44 0.81 -0.17 1.72 1.82 0.43 0.11 116.42 121.58 1wa8 h ASP 29 Ca 0.37 -0.16 0.04 0.00 -0.39 0.00 0.00 57.03 56.90 1wa8 h ASP 29 Cb 0.52 -0.21 -0.04 0.00 0.68 0.00 0.00 39.33 40.28 1wa8 h ASP 29 CO -0.36 0.74 -0.09 1.56 -1.61 0.00 0.00 179.24 179.48 1wa8 h GLN 30 N 0.82 -0.07 0.59 0.28 1.08 0.15 0.34 115.11 118.30 1wa8 h GLN 30 Ca 0.20 0.00 -0.03 0.00 -1.45 0.00 0.00 58.65 57.38 1wa8 h GLN 30 Cb 0.17 0.02 0.01 0.00 -0.05 0.00 0.00 27.48 27.62 1wa8 h GLN 30 CO -0.02 -0.05 -0.29 0.28 -0.95 0.00 0.00 178.83 177.81 1wa8 h VAL 31 N -0.07 0.38 -0.97 -0.54 2.07 -0.63 1.36 116.25 117.85 1wa8 h VAL 31 Ca 0.09 -0.15 0.25 0.00 0.82 0.00 0.00 66.70 67.72 1wa8 h VAL 31 Cb 0.21 0.44 -0.13 0.00 -1.52 0.00 0.00 31.29 30.29 1wa8 h VAL 31 CO -0.21 0.02 0.53 -0.33 0.02 0.00 0.00 177.57 177.59 1wa8 h GLU 32 N -0.90 0.46 0.11 1.57 5.08 -0.54 1.80 114.58 122.16 1wa8 h GLU 32 Ca -0.08 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.25 1wa8 h GLU 32 Cb 0.65 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.79 1wa8 h GLU 32 CO 0.13 0.30 -0.05 0.77 -1.00 0.00 0.00 179.01 179.16 1wa8 h SER 33 N 0.47 -0.12 -0.88 1.42 0.02 0.04 -3.27 113.55 111.23 1wa8 h SER 33 Ca 0.64 -0.38 0.14 0.00 -0.84 0.00 0.00 61.79 61.34 1wa8 h SER 33 Cb 1.27 0.03 -0.09 0.00 0.14 0.00 0.00 62.40 63.75 1wa8 h SER 33 CO -0.52 0.50 0.49 0.74 -1.14 0.00 0.00 176.83 176.89 1wa8 h THR 34 N -0.94 0.79 0.00 -2.27 2.02 0.29 0.77 112.91 113.57 1wa8 h THR 34 Ca -0.01 -0.25 0.00 0.00 0.77 0.00 0.00 66.41 66.92 1wa8 h THR 34 Cb 0.50 0.01 0.00 0.00 -1.74 0.00 0.00 68.15 66.92 1wa8 h THR 34 CO 0.02 0.13 0.19 0.00 0.37 0.00 0.00 175.52 176.23 1wa8 h ALA 35 N 1.54 1.17 -0.06 6.16 0.00 0.26 -2.45 119.26 125.88 1wa8 h ALA 35 Ca 0.46 0.00 0.03 0.00 0.00 0.00 0.00 54.91 55.40 1wa8 h ALA 35 Cb 0.59 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.32 1wa8 h ALA 35 CO -0.33 -0.17 -0.53 0.78 0.00 0.00 0.00 179.25 179.00 1wa8 h GLY 36 N 0.00 -1.08 1.53 0.00 0.00 0.52 0.45 103.07 104.49 1wa8 h GLY 36 Ca 0.00 0.66 0.02 0.00 0.00 0.00 0.00 47.33 48.00 1wa8 h GLY 36 CO 0.00 -0.22 0.28 1.76 0.00 0.00 0.00 176.54 178.37 1wa8 h SER 37 N -0.63 0.45 0.00 0.19 0.02 -1.60 0.91 113.55 112.90 1wa8 h SER 37 Ca 0.02 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 1wa8 h SER 37 Cb 0.70 -0.11 0.00 0.00 0.14 0.00 0.00 62.40 63.13 1wa8 h SER 37 CO -0.39 0.32 0.00 0.18 -1.14 0.00 0.00 176.83 175.80 1wa8 n LEU 38 N -4.48 0.05 0.27 5.07 7.99 -0.00 -0.85 117.00 125.06 1wa8 n LEU 38 Ca 0.04 0.86 0.16 0.00 -0.01 0.00 0.00 56.01 57.05 1wa8 n LEU 38 Cb 0.10 -0.40 0.75 0.00 -0.11 0.00 0.00 43.42 43.75 1wa8 n LEU 38 CO 0.35 -0.40 1.13 0.06 -1.51 0.00 0.00 177.39 177.02 1wa8 h GLN 39 N 0.00 0.00 -0.04 3.23 3.07 -0.13 1.99 115.11 123.22 1wa8 h GLN 39 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1wa8 h GLN 39 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.56 1wa8 h GLN 39 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 178.83 179.33 1wa8 n GLY 40 N -1.30 0.02 2.93 0.06 0.00 0.31 -4.72 105.19 102.48 1wa8 n GLY 40 Ca 0.01 -0.43 -0.13 0.00 0.00 0.00 0.00 46.02 45.47 1wa8 n GLY 40 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1wa8 s GLN 41 N -1.97 0.25 0.19 1.61 1.03 0.67 -4.99 119.66 116.46 1wa8 s GLN 41 Ca 0.37 0.56 -0.23 0.00 0.04 0.00 0.00 55.36 56.10 1wa8 s GLN 41 Cb 0.20 -0.47 0.07 0.00 0.03 0.00 0.00 33.01 32.84 1wa8 s GLN 41 CO 0.32 -0.51 0.99 -1.58 -2.54 0.00 0.00 175.29 171.97 1wa8 s TRP 42 N 2.46 -0.01 0.08 9.60 0.23 -1.26 -4.68 118.94 125.36 1wa8 s TRP 42 Ca 0.07 -0.36 0.00 0.00 -2.03 0.00 0.00 56.10 53.77 1wa8 s TRP 42 Cb -0.14 0.68 0.00 0.00 0.03 0.00 0.00 33.47 34.04 1wa8 s TRP 42 CO -0.13 -0.93 0.00 0.54 0.96 0.00 0.00 176.95 177.39 1wa8 n ARG 43 N -0.58 0.00 -0.29 4.98 5.12 -1.26 -4.89 116.66 119.74 1wa8 n ARG 43 Ca -0.05 0.00 -0.05 0.00 -1.93 0.00 0.00 57.85 55.83 1wa8 n ARG 43 Cb 0.60 0.00 -0.04 0.00 -1.16 0.00 0.00 32.46 31.86 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 -1.27 1.68 4.65 -0.13 0.00 -1.26 -4.32 105.19 104.55 1wa8 n GLY 44 Ca 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 46.02 45.67 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 3.14 0.00 0.31 4.61 0.00 -1.26 -4.66 120.51 122.64 1wa8 n ALA 45 Ca 0.13 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.76 1wa8 n ALA 45 Cb 0.22 -0.62 0.94 0.00 0.00 0.00 0.00 19.45 19.99 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 1.35 0.14 0.00 0.00 -1.95 -1.47 119.26 117.32 1wa8 h ALA 46 Ca 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1wa8 h ALA 46 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1wa8 h ALA 46 CO 0.00 -0.25 -0.07 0.78 0.00 0.00 0.00 179.25 179.72 1wa8 h GLY 47 N 0.00 -0.19 0.41 0.00 0.00 -1.85 0.47 103.07 101.90 1wa8 h GLY 47 Ca 0.02 0.07 0.21 0.00 0.00 0.00 0.00 47.33 47.63 1wa8 h GLY 47 CO -0.00 -0.07 0.60 -0.91 0.00 0.00 0.00 176.54 176.15 1wa8 h THR 48 N -0.40 0.46 0.07 4.70 1.35 -1.85 3.32 112.91 120.57 1wa8 h THR 48 Ca -0.02 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.84 1wa8 h THR 48 Cb 0.14 0.56 0.00 0.00 -1.73 0.00 0.00 68.15 67.13 1wa8 h THR 48 CO 0.03 0.00 -0.03 0.00 -0.25 0.00 0.00 175.52 175.27 1wa8 h ALA 49 N 1.48 -0.09 0.27 6.62 0.00 -1.32 -2.78 119.26 123.45 1wa8 h ALA 49 Ca 0.34 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1wa8 h ALA 49 Cb 1.53 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.36 1wa8 h ALA 49 CO -0.00 -0.17 -0.13 0.00 0.00 0.00 0.00 179.25 178.95 1wa8 h ALA 50 N -0.14 -0.36 -0.99 0.00 0.00 0.13 -1.78 119.26 116.13 1wa8 h ALA 50 Ca -0.01 -0.15 0.18 0.00 0.00 0.00 0.00 54.91 54.93 1wa8 h ALA 50 Cb 0.62 0.14 -0.17 0.00 0.00 0.00 0.00 17.79 18.38 1wa8 h ALA 50 CO 0.02 -0.37 -0.31 0.94 0.00 0.00 0.00 179.25 179.53 1wa8 n GLN 51 N -5.02 -0.15 -0.04 0.00 0.00 1.09 0.22 117.38 113.48 1wa8 n GLN 51 Ca -0.06 1.53 -0.11 0.00 -0.00 0.00 0.00 57.00 58.36 1wa8 n GLN 51 Cb 0.21 -2.28 -0.05 0.00 0.00 0.00 0.00 30.24 28.12 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 1.70 0.22 -0.03 1.69 0.00 -1.57 0.14 119.26 121.41 1wa8 h ALA 52 Ca 0.41 -0.09 0.01 0.00 0.00 0.00 0.00 54.91 55.24 1wa8 h ALA 52 Cb 0.66 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.38 1wa8 h ALA 52 CO -1.00 -0.21 0.02 0.00 0.00 0.00 0.00 179.25 178.06 1wa8 h ALA 53 N 0.93 1.82 -0.10 0.00 0.00 0.15 0.10 119.26 122.17 1wa8 h ALA 53 Ca 0.06 -0.00 -0.23 0.00 0.00 0.00 0.00 54.91 54.74 1wa8 h ALA 53 Cb 0.14 0.00 0.01 0.00 0.00 0.00 0.00 17.79 17.94 1wa8 h ALA 53 CO -0.01 -0.03 -0.85 0.28 0.00 0.00 0.00 179.25 178.64 1wa8 h VAL 54 N 0.00 1.30 0.23 0.00 2.07 0.37 -1.33 116.25 118.89 1wa8 h VAL 54 Ca 0.01 -2.09 -0.01 0.00 0.82 0.00 0.00 66.70 65.43 1wa8 h VAL 54 Cb 0.06 2.12 0.00 0.00 -1.52 0.00 0.00 31.29 31.95 1wa8 h VAL 54 CO -0.00 0.65 -0.11 0.58 0.02 0.00 0.00 177.57 178.71 1wa8 h VAL 55 N 0.46 0.85 -0.24 2.57 2.07 0.90 0.47 116.25 123.32 1wa8 h VAL 55 Ca -0.07 -0.58 0.05 0.00 0.82 0.00 0.00 66.70 66.92 1wa8 h VAL 55 Cb 1.48 1.18 -0.04 0.00 -1.52 0.00 0.00 31.29 32.38 1wa8 h VAL 55 CO 0.17 0.13 -0.05 -0.09 0.02 0.00 0.00 177.57 177.75 1wa8 h ARG 56 N -0.60 0.02 -0.53 1.57 2.43 -0.96 0.18 114.38 116.49 1wa8 h ARG 56 Ca -0.03 -0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.11 1wa8 h ARG 56 Cb 0.44 -0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.96 1wa8 h ARG 56 CO 0.05 0.01 0.23 0.35 -1.51 0.00 0.00 179.97 179.10 1wa8 h PHE 57 N 0.02 0.79 0.68 2.20 3.57 -1.21 -0.59 116.94 122.40 1wa8 h PHE 57 Ca 0.12 -0.05 -0.03 0.00 3.53 0.00 0.00 57.97 61.54 1wa8 h PHE 57 Cb 0.17 -0.24 -0.01 0.00 2.79 0.00 0.00 35.95 38.66 1wa8 h PHE 57 CO -0.23 0.64 -0.45 1.96 -2.23 0.00 0.00 178.31 177.99 1wa8 h GLN 58 N 0.72 -1.04 -0.55 1.11 1.08 0.59 0.95 115.11 117.97 1wa8 h GLN 58 Ca 0.18 0.07 0.13 0.00 -1.45 0.00 0.00 58.65 57.58 1wa8 h GLN 58 Cb 0.17 0.24 -0.03 0.00 -0.05 0.00 0.00 27.48 27.81 1wa8 h GLN 58 CO -0.02 -0.70 0.38 0.93 -0.95 0.00 0.00 178.83 178.48 1wa8 h GLU 59 N -1.08 0.18 0.00 1.46 4.39 -0.61 0.43 114.58 119.35 1wa8 h GLU 59 Ca -0.09 -0.01 -0.15 0.00 0.34 0.00 0.00 59.36 59.45 1wa8 h GLU 59 Cb 0.88 -0.04 -0.02 0.00 -0.10 0.00 0.00 28.75 29.47 1wa8 h GLU 59 CO 0.07 0.12 -0.72 0.00 -1.16 0.00 0.00 179.01 177.31 1wa8 h ALA 60 N 1.73 0.63 0.36 3.43 0.00 -0.28 -3.18 119.26 121.95 1wa8 h ALA 60 Ca 0.26 -0.65 -0.00 0.00 0.00 0.00 0.00 54.91 54.51 1wa8 h ALA 60 Cb 0.79 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 1wa8 h ALA 60 CO -0.04 0.90 -0.34 0.00 0.00 0.00 0.00 179.25 179.77 1wa8 h ALA 61 N 1.28 -0.74 -0.30 0.00 0.00 0.56 0.36 119.26 120.43 1wa8 h ALA 61 Ca -0.01 -0.12 0.07 0.00 0.00 0.00 0.00 54.91 54.85 1wa8 h ALA 61 Cb 1.43 0.48 -0.07 0.00 0.00 0.00 0.00 17.79 19.63 1wa8 h ALA 61 CO 0.09 -0.95 -0.18 -0.91 0.00 0.00 0.00 179.25 177.30 1wa8 h ASN 62 N -0.72 -0.61 -0.99 0.00 2.35 -1.56 0.67 115.58 114.73 1wa8 h ASN 62 Ca -0.02 0.13 0.22 0.00 -0.55 0.00 0.00 56.30 56.08 1wa8 h ASN 62 Cb 0.64 0.32 -0.09 0.00 0.05 0.00 0.00 38.32 39.24 1wa8 h ASN 62 CO -0.05 -0.22 0.63 0.11 -1.65 0.00 0.00 177.43 176.24 1wa8 h LYS 63 N -0.15 0.52 -0.03 0.81 1.79 -1.44 1.33 116.57 119.40 1wa8 h LYS 63 Ca 0.16 -0.03 -0.22 0.00 -2.18 0.00 0.00 60.65 58.37 1wa8 h LYS 63 Cb 0.39 -0.12 0.00 0.00 -1.58 0.00 0.00 32.23 30.93 1wa8 h LYS 63 CO -0.39 0.35 -0.89 1.96 -1.08 0.00 0.00 179.45 179.40 1wa8 h GLN 64 N 0.54 0.48 -0.10 3.15 1.08 0.17 -2.01 115.11 118.41 1wa8 h GLN 64 Ca 0.56 -0.47 -0.13 0.00 -1.45 0.00 0.00 58.65 57.16 1wa8 h GLN 64 Cb 1.19 0.12 -0.01 0.00 -0.05 0.00 0.00 27.48 28.73 1wa8 h GLN 64 CO -0.31 1.11 -0.51 0.87 -0.95 0.00 0.00 178.83 179.04 1wa8 h LYS 65 N 0.29 0.28 0.24 1.46 6.56 0.48 0.46 116.57 126.34 1wa8 h LYS 65 Ca -0.07 -0.17 -0.01 0.00 -1.06 0.00 0.00 60.65 59.34 1wa8 h LYS 65 Cb 1.51 0.01 0.00 0.00 -0.57 0.00 0.00 32.23 33.18 1wa8 h LYS 65 CO 0.16 0.73 -0.11 0.37 -2.06 0.00 0.00 179.45 178.54 1wa8 h GLN 66 N 0.22 -0.31 0.00 3.15 5.75 0.15 0.50 115.11 124.58 1wa8 h GLN 66 Ca 0.01 0.02 -0.09 0.00 -0.15 0.00 0.00 58.65 58.44 1wa8 h GLN 66 Cb 0.98 0.07 -0.01 0.00 1.07 0.00 0.00 27.48 29.59 1wa8 h GLN 66 CO 0.08 0.05 -0.42 0.93 -2.65 0.00 0.00 178.83 176.82 1wa8 h GLU 67 N -0.74 0.00 -0.07 1.69 3.07 -1.36 0.74 114.58 117.91 1wa8 h GLU 67 Ca -0.03 0.00 -0.24 0.00 -0.50 0.00 0.00 59.36 58.59 1wa8 h GLU 67 Cb 0.50 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 28.42 1wa8 h GLU 67 CO 0.05 0.42 -0.90 1.25 -1.40 0.00 0.00 179.01 178.44 1wa8 h LEU 68 N 0.00 0.82 0.00 1.33 5.85 -0.03 -1.81 115.31 121.47 1wa8 h LEU 68 Ca -0.00 -0.60 -0.02 0.00 0.84 0.00 0.00 57.88 58.10 1wa8 h LEU 68 Cb 0.80 -0.25 0.00 0.00 0.37 0.00 0.00 40.66 41.58 1wa8 h LEU 68 CO 0.05 1.39 -0.06 -0.78 -0.34 0.00 0.00 178.44 178.70 1wa8 h ASP 69 N 0.41 0.05 -0.60 1.25 1.82 0.30 -1.82 116.42 117.83 1wa8 h ASP 69 Ca -0.08 -0.83 0.11 0.00 -0.39 0.00 0.00 57.03 55.84 1wa8 h ASP 69 Cb 1.53 -0.02 -0.08 0.00 0.68 0.00 0.00 39.33 41.44 1wa8 h ASP 69 CO 0.17 0.87 0.16 1.05 -1.61 0.00 0.00 179.24 179.89 1wa8 h GLU 70 N -0.76 0.29 -0.09 0.28 4.11 0.41 0.68 114.58 119.50 1wa8 h GLU 70 Ca -0.01 -0.02 -0.01 0.00 0.07 0.00 0.00 59.36 59.40 1wa8 h GLU 70 Cb 0.89 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.07 1wa8 h GLU 70 CO 0.01 0.19 0.02 0.82 0.07 0.00 0.00 179.01 180.13 1wa8 h ILE 71 N 0.30 1.19 -0.01 -1.06 2.04 -1.40 1.33 117.51 119.89 1wa8 h ILE 71 Ca 0.31 -0.57 0.00 0.00 1.00 0.00 0.00 64.86 65.61 1wa8 h ILE 71 Cb 0.44 1.40 -0.00 0.00 -0.74 0.00 0.00 36.82 37.92 1wa8 h ILE 71 CO -0.37 0.16 0.01 0.77 0.00 0.00 0.00 178.15 178.72 1wa8 h SER 72 N -0.06 0.00 0.48 1.72 4.64 -0.35 -0.40 113.55 119.58 1wa8 h SER 72 Ca 0.03 0.00 -0.23 0.00 -0.47 0.00 0.00 61.79 61.12 1wa8 h SER 72 Cb 0.23 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 62.28 1wa8 h SER 72 CO -0.00 0.00 -1.69 0.41 -0.87 0.00 0.00 176.83 174.68 1wa8 n THR 73 N -3.82 1.27 0.01 2.95 -1.04 0.23 -3.80 114.28 110.08 1wa8 n THR 73 Ca -0.03 -0.74 -0.11 0.00 -2.04 0.00 0.00 64.05 61.13 1wa8 n THR 73 Cb 0.09 -0.74 -0.05 0.00 -1.82 0.00 0.00 70.33 67.82 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 -0.35 8.00 2.35 0.35 0.25 115.58 125.05 1wa8 h ASN 74 Ca -0.25 0.16 0.01 0.00 -0.55 0.00 0.00 56.30 55.66 1wa8 h ASN 74 Cb 1.78 0.47 -0.02 0.00 0.05 0.00 0.00 38.32 40.60 1wa8 h ASN 74 CO 0.05 -0.39 0.21 0.40 -1.65 0.00 0.00 177.43 176.05 1wa8 h ILE 75 N -0.45 1.06 -0.96 2.81 5.03 -1.71 -0.03 117.51 123.25 1wa8 h ILE 75 Ca 0.08 -0.15 0.21 0.00 -0.12 0.00 0.00 64.86 64.89 1wa8 h ILE 75 Cb 0.59 0.58 -0.12 0.00 -3.03 0.00 0.00 36.82 34.84 1wa8 h ILE 75 CO -0.36 0.08 0.54 0.03 -0.68 0.00 0.00 178.15 177.76 1wa8 h ARG 76 N 0.44 0.59 0.00 2.37 3.08 -1.34 1.26 114.38 120.77 1wa8 h ARG 76 Ca 0.13 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.15 1wa8 h ARG 76 Cb -0.02 -0.13 0.00 0.00 0.08 0.00 0.00 29.97 29.90 1wa8 h ARG 76 CO -0.05 0.39 -0.01 1.04 -1.07 0.00 0.00 179.97 180.27 1wa8 n GLN 77 N -4.88 0.27 0.28 0.04 1.13 0.77 -3.08 117.38 111.92 1wa8 n GLN 77 Ca 0.24 0.22 0.15 0.00 -1.94 0.00 0.00 57.00 55.67 1wa8 n GLN 77 Cb 0.64 -1.81 0.85 0.00 0.11 0.00 0.00 30.24 30.03 1wa8 n GLN 77 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1wa8 h ALA 78 N 2.51 1.29 0.00 -1.58 0.00 0.35 -3.45 119.26 118.38 1wa8 h ALA 78 Ca 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1wa8 h ALA 78 Cb 0.74 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.52 1wa8 h ALA 78 CO 0.00 0.08 0.00 0.41 0.00 0.00 0.00 179.25 179.74 1wa8 n GLY 79 N -0.87 1.69 3.24 0.00 0.00 -1.14 -5.03 105.19 103.07 1wa8 n GLY 79 Ca -0.02 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.57 1wa8 n GLY 79 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wa8 s VAL 80 N -2.00 4.83 0.00 1.61 0.11 -1.23 -4.70 120.40 119.02 1wa8 s VAL 80 Ca 0.00 -2.55 0.00 0.00 -2.93 0.00 0.00 61.98 56.50 1wa8 s VAL 80 Cb 0.00 -4.05 0.00 0.00 -1.53 0.00 0.00 36.38 30.80 1wa8 s VAL 80 CO 0.00 -0.95 0.55 1.67 -3.33 0.00 0.00 175.10 173.04 1wa8 n GLN 81 N 3.93 0.34 -3.56 1.54 7.27 -1.26 -4.50 117.38 121.14 1wa8 n GLN 81 Ca 0.09 -0.60 -0.08 0.00 0.07 0.00 0.00 57.00 56.47 1wa8 n GLN 81 Cb 0.43 -0.56 -0.09 0.00 2.41 0.00 0.00 30.24 32.43 1wa8 n GLN 81 CO 0.00 0.00 0.00 1.52 0.07 0.00 0.00 177.06 178.65 1wa8 s TYR 82 N -0.12 -0.82 0.00 3.69 1.13 -1.25 -4.60 117.35 115.38 1wa8 s TYR 82 Ca 0.00 1.34 0.00 0.00 -1.41 0.00 0.00 57.07 57.00 1wa8 s TYR 82 Cb 0.00 0.23 0.00 0.00 -1.10 0.00 0.00 41.96 41.09 1wa8 s TYR 82 CO 0.00 -0.55 0.00 -1.13 -2.51 0.00 0.00 175.55 171.36 1wa8 n SER 83 N 5.38 2.82 0.00 -0.18 3.41 -1.26 -4.73 113.62 119.07 1wa8 n SER 83 Ca -0.07 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.54 1wa8 n SER 83 Cb 0.50 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.45 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 -2.44 0.00 0.00 4.33 1.74 -1.26 -4.98 116.66 114.05 1wa8 n ARG 84 Ca 0.00 0.40 0.00 0.00 -0.77 0.00 0.00 57.85 57.48 1wa8 n ARG 84 Cb 0.42 -0.95 0.00 0.00 -1.02 0.00 0.00 32.46 30.91 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 -1.70 1.72 -1.02 7.54 0.00 -1.26 -5.08 120.51 120.71 1wa8 n ALA 85 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1wa8 n ALA 85 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 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 -0.72 0.00 -1.28 0.00 10.43 -1.26 -4.91 116.55 118.82 1wa8 n ASP 86 Ca 0.00 0.00 0.11 0.00 2.57 0.00 0.00 54.79 57.47 1wa8 n ASP 86 Cb 0.00 0.00 0.30 0.00 1.84 0.00 0.00 41.12 43.26 1wa8 n ASP 86 CO 0.00 0.00 0.00 -1.84 -1.07 0.00 0.00 177.20 174.29 1wa8 n GLU 87 N -0.79 2.64 -0.57 -1.24 0.28 -1.26 -3.97 120.64 115.73 1wa8 n GLU 87 Ca 0.00 -2.47 0.46 0.00 -0.16 0.00 0.00 57.16 54.99 1wa8 n GLU 87 Cb 0.00 -1.55 0.78 0.00 1.43 0.00 0.00 31.44 32.10 1wa8 n GLU 87 CO 0.00 0.00 0.00 1.49 -0.16 0.00 0.00 177.13 178.46 1wa8 h GLU 88 N 3.99 0.02 0.59 3.44 4.57 -1.91 0.50 114.58 125.78 1wa8 h GLU 88 Ca 0.00 -0.00 -0.03 0.00 -1.18 0.00 0.00 59.36 58.15 1wa8 h GLU 88 Cb 0.94 -0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.53 1wa8 h GLU 88 CO 0.01 0.01 -0.33 0.37 -1.18 0.00 0.00 179.01 177.89 1wa8 h GLN 89 N 0.02 -0.83 0.00 1.92 -0.00 -1.81 -1.92 115.11 112.49 1wa8 h GLN 89 Ca 0.82 0.06 0.00 0.00 -0.00 0.00 0.00 58.65 59.53 1wa8 h GLN 89 Cb 3.19 0.19 0.00 0.00 0.00 0.00 0.00 27.48 30.85 1wa8 h GLN 89 CO -0.07 -0.55 0.00 0.94 0.00 0.00 0.00 178.83 179.15 1wa8 n GLN 90 N -4.48 0.08 -0.27 1.69 7.27 0.52 -2.10 117.38 120.08 1wa8 n GLN 90 Ca -0.11 0.13 0.07 0.00 0.07 0.00 0.00 57.00 57.17 1wa8 n GLN 90 Cb 0.35 -1.50 0.22 0.00 2.41 0.00 0.00 30.24 31.72 1wa8 n GLN 90 CO 0.00 0.00 0.00 0.94 0.07 0.00 0.00 177.06 178.07 1wa8 n GLN 91 N -1.45 2.24 -0.81 3.69 7.27 0.14 -4.18 117.38 124.29 1wa8 n GLN 91 Ca 0.06 -1.75 -0.16 0.00 0.07 0.00 0.00 57.00 55.22 1wa8 n GLN 91 Cb 0.22 -1.43 0.07 0.00 2.41 0.00 0.00 30.24 31.51 1wa8 n GLN 91 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1wa8 n ALA 92 N 0.86 4.75 -2.82 1.69 0.00 -0.77 -4.50 120.51 119.72 1wa8 n ALA 92 Ca 0.16 -1.72 -0.34 0.00 0.00 0.00 0.00 53.44 51.54 1wa8 n ALA 92 Cb 0.45 -1.34 -0.01 0.00 0.00 0.00 0.00 19.45 18.55 1wa8 n ALA 92 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1wa8 n LEU 93 N -0.07 5.85 -0.03 0.00 -0.00 -1.26 -4.59 117.00 116.90 1wa8 n LEU 93 Ca 0.33 -5.53 -0.05 0.00 -0.00 0.00 0.00 56.01 50.76 1wa8 n LEU 93 Cb 0.84 -0.87 -0.03 0.00 -0.00 0.00 0.00 43.42 43.37 1wa8 n LEU 93 CO 0.38 2.19 -0.71 -0.24 -0.00 0.00 0.00 177.39 179.01 1wa8 n SER 94 N -0.07 2.30 -0.14 1.96 2.88 -1.26 -4.26 113.62 115.02 1wa8 n SER 94 Ca 0.38 0.01 -0.04 0.00 -1.33 0.00 0.00 58.87 57.90 1wa8 n SER 94 Cb 0.33 -0.13 -0.03 0.00 -0.75 0.00 0.00 64.21 63.62 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 -2.92 -0.34 0.11 -3.46 2.88 -1.26 -1.39 113.62 107.23 1wa8 n SER 95 Ca -0.12 1.19 -0.13 0.00 -1.33 0.00 0.00 58.87 58.48 1wa8 n SER 95 Cb 0.60 -0.38 -0.08 0.00 -0.75 0.00 0.00 64.21 63.60 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 -0.23 -5.95 -1.46 -0.00 -1.92 -3.36 115.11 102.19 1wa8 h GLN 96 Ca 0.05 0.02 -0.62 0.00 -0.00 0.00 0.00 58.65 58.10 1wa8 h GLN 96 Cb 0.13 0.05 -0.11 0.00 0.00 0.00 0.00 27.48 27.56 1wa8 h GLN 96 CO -0.31 -0.04 1.52 1.41 0.00 0.00 0.00 178.83 181.42 1wa8 s MET 97 N -5.57 3.65 0.00 1.69 1.75 -0.49 -4.74 119.30 115.59 1wa8 s MET 97 Ca -0.15 -1.31 0.00 0.00 -1.25 0.00 0.00 55.69 52.98 1wa8 s MET 97 Cb 0.04 -5.33 0.00 0.00 2.84 0.00 0.00 34.83 32.38 1wa8 s MET 97 CO 0.63 -2.17 0.00 0.41 -0.65 0.00 0.00 175.02 173.25 1wa8 n GLY 98 N 6.53 1.60 0.00 2.11 0.00 -1.16 -4.46 105.19 109.81 1wa8 n GLY 98 Ca 0.34 0.10 0.00 0.00 0.00 0.00 0.00 46.02 46.47 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65