#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 -3.56 0.00 0.00 -1.26 -5.00 120.64 110.83 1wa8 n GLU 2 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 57.16 56.89 1wa8 n GLU 2 Cb 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 31.44 31.33 1wa8 n GLU 2 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1wa8 n MET 3 N -2.78 2.05 -0.10 5.31 0.00 -1.26 -4.80 117.12 115.54 1wa8 n MET 3 Ca 0.00 -4.43 -0.10 0.00 0.00 0.00 0.00 57.70 53.17 1wa8 n MET 3 Cb 0.00 -2.15 -0.16 0.00 0.00 0.00 0.00 33.22 30.91 1wa8 n MET 3 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 175.97 176.33 1wa8 n LYS 4 N 1.34 0.69 0.00 3.17 2.85 -1.26 -4.33 118.16 120.62 1wa8 n LYS 4 Ca 0.26 0.00 0.08 0.00 -1.05 0.00 0.00 58.31 57.60 1wa8 n LYS 4 Cb 0.40 -1.53 -0.01 0.00 -0.65 0.00 0.00 35.03 33.25 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 -2.77 0.00 -1.37 0.58 -2.24 -1.26 -4.73 114.28 102.49 1wa8 n THR 5 Ca -0.33 -0.32 -0.46 0.00 -2.27 0.00 0.00 64.05 60.67 1wa8 n THR 5 Cb 1.15 1.17 -0.02 0.00 -2.10 0.00 0.00 70.33 70.54 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 -0.21 -1.75 0.29 3.42 10.43 -1.26 -4.63 116.55 122.84 1wa8 n ASP 6 Ca 0.06 1.03 0.19 0.00 2.57 0.00 0.00 54.79 58.64 1wa8 n ASP 6 Cb 0.33 -0.93 0.84 0.00 1.84 0.00 0.00 41.12 43.20 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 0.79 1.01 0.03 2.24 0.00 -1.87 0.79 119.26 122.25 1wa8 h ALA 7 Ca -0.31 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.54 1wa8 h ALA 7 Cb 1.44 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 19.24 1wa8 h ALA 7 CO 0.54 0.01 -0.23 0.00 0.00 0.00 0.00 179.25 179.57 1wa8 h ALA 8 N 1.99 -0.02 -0.25 0.00 0.00 -1.86 -1.76 119.26 117.36 1wa8 h ALA 8 Ca -0.00 -0.54 -0.08 0.00 0.00 0.00 0.00 54.91 54.29 1wa8 h ALA 8 Cb 0.36 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 1wa8 h ALA 8 CO 0.00 0.10 -0.19 0.00 0.00 0.00 0.00 179.25 179.16 1wa8 h THR 9 N -0.78 1.24 0.20 0.00 1.03 -1.79 0.74 112.91 113.56 1wa8 h THR 9 Ca -0.04 -1.10 -0.01 0.00 -0.01 0.00 0.00 66.41 65.25 1wa8 h THR 9 Cb 1.15 1.26 0.00 0.00 -1.07 0.00 0.00 68.15 69.49 1wa8 h THR 9 CO 0.04 0.35 -0.10 -0.07 -0.01 0.00 0.00 175.52 175.74 1wa8 h LEU 10 N 0.39 -0.23 -2.28 0.00 3.38 -0.94 -2.33 115.31 113.31 1wa8 h LEU 10 Ca 0.07 -0.28 -0.00 0.00 0.09 0.00 0.00 57.88 57.75 1wa8 h LEU 10 Cb 0.56 0.06 -0.00 0.00 0.09 0.00 0.00 40.66 41.37 1wa8 h LEU 10 CO 0.04 0.21 -0.01 0.00 0.09 0.00 0.00 178.44 178.77 1wa8 h ALA 11 N -0.10 1.67 -0.21 1.53 0.00 -1.22 2.96 119.26 123.90 1wa8 h ALA 11 Ca -0.03 -0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.76 1wa8 h ALA 11 Cb 0.50 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1wa8 h ALA 11 CO 0.05 0.01 -0.35 1.96 0.00 0.00 0.00 179.25 180.92 1wa8 h GLN 12 N 0.00 0.44 0.01 0.00 4.20 -0.64 -1.05 115.11 118.07 1wa8 h GLN 12 Ca -0.00 -0.20 -0.37 0.00 0.06 0.00 0.00 58.65 58.14 1wa8 h GLN 12 Cb 0.02 -0.01 -0.06 0.00 0.30 0.00 0.00 27.48 27.73 1wa8 h GLN 12 CO 0.00 0.73 -2.33 0.39 -0.67 0.00 0.00 178.83 176.96 1wa8 n GLU 13 N -4.06 0.68 0.34 1.46 -0.58 0.04 -4.11 120.64 114.39 1wa8 n GLU 13 Ca -0.01 0.09 -0.17 0.00 -0.42 0.00 0.00 57.16 56.64 1wa8 n GLU 13 Cb 0.46 -1.56 -0.09 0.00 -0.57 0.00 0.00 31.44 29.69 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 0.65 -0.83 -0.96 0.62 0.00 0.52 0.28 119.26 119.53 1wa8 h ALA 14 Ca -0.52 -0.19 0.27 0.00 0.00 0.00 0.00 54.91 54.46 1wa8 h ALA 14 Cb 2.11 0.32 -0.05 0.00 0.00 0.00 0.00 17.79 20.17 1wa8 h ALA 14 CO 0.00 -0.93 0.68 0.78 0.00 0.00 0.00 179.25 179.79 1wa8 h GLY 15 N -0.90 0.17 2.00 0.00 0.00 -1.37 1.24 103.07 104.21 1wa8 h GLY 15 Ca -0.08 -0.03 -0.18 0.00 0.00 0.00 0.00 47.33 47.03 1wa8 h GLY 15 CO 0.14 -0.01 -0.86 -0.57 0.00 0.00 0.00 176.54 175.24 1wa8 h ASN 16 N 0.07 0.00 0.17 0.19 -1.24 -1.56 -3.32 115.58 109.89 1wa8 h ASN 16 Ca 0.47 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 57.47 1wa8 h ASN 16 Cb 1.76 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.81 1wa8 h ASN 16 CO -0.04 0.86 -0.08 0.15 -1.29 0.00 0.00 177.43 177.02 1wa8 h PHE 17 N 0.00 -0.21 -1.37 0.67 3.57 0.35 -3.15 116.94 116.80 1wa8 h PHE 17 Ca -0.01 -0.00 0.44 0.00 3.53 0.00 0.00 57.97 61.93 1wa8 h PHE 17 Cb 1.58 0.07 -0.10 0.00 2.79 0.00 0.00 35.95 40.28 1wa8 h PHE 17 CO 0.00 0.14 0.92 0.39 -2.23 0.00 0.00 178.31 177.53 1wa8 n GLU 18 N -4.91 -0.02 -0.03 1.11 1.02 0.74 0.26 120.64 118.80 1wa8 n GLU 18 Ca -0.06 1.04 -0.14 0.00 -0.02 0.00 0.00 57.16 57.98 1wa8 n GLU 18 Cb 0.22 -2.15 -0.10 0.00 -0.02 0.00 0.00 31.44 29.39 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 0.12 -0.26 3.49 2.43 -1.65 -1.37 114.38 117.14 1wa8 h ARG 19 Ca 0.78 -0.08 0.05 0.00 -0.81 0.00 0.00 59.98 59.92 1wa8 h ARG 19 Cb 2.74 0.01 -0.05 0.00 -0.42 0.00 0.00 29.97 32.24 1wa8 h ARG 19 CO -0.27 0.68 -0.09 0.82 -1.51 0.00 0.00 179.97 179.60 1wa8 h ILE 20 N -0.43 0.68 -0.14 1.20 2.04 0.35 0.18 117.51 121.40 1wa8 h ILE 20 Ca -0.00 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.88 1wa8 h ILE 20 Cb 0.68 0.68 -0.02 0.00 -0.74 0.00 0.00 36.82 37.42 1wa8 h ILE 20 CO 0.02 0.00 0.01 -1.28 0.00 0.00 0.00 178.15 176.90 1wa8 h SER 21 N -0.04 -0.04 0.28 1.72 0.87 -1.12 0.45 113.55 115.68 1wa8 h SER 21 Ca 0.13 0.03 0.00 0.00 -1.23 0.00 0.00 61.79 60.72 1wa8 h SER 21 Cb 0.24 0.05 -0.04 0.00 -0.44 0.00 0.00 62.40 62.21 1wa8 h SER 21 CO -0.29 0.00 -0.52 1.23 -0.53 0.00 0.00 176.83 176.73 1wa8 h GLY 22 N 0.06 -1.19 0.58 5.77 0.00 -0.45 0.15 103.07 107.99 1wa8 h GLY 22 Ca 0.06 0.62 0.04 0.00 0.00 0.00 0.00 47.33 48.05 1wa8 h GLY 22 CO -0.10 -0.31 -0.06 -0.55 0.00 0.00 0.00 176.54 175.52 1wa8 h ASP 23 N -0.86 -0.20 -1.03 0.19 5.19 -0.53 0.18 116.42 119.35 1wa8 h ASP 23 Ca -0.03 0.06 0.26 0.00 -0.62 0.00 0.00 57.03 56.71 1wa8 h ASP 23 Cb 0.81 0.13 -0.11 0.00 0.18 0.00 0.00 39.33 40.34 1wa8 h ASP 23 CO -0.19 -0.07 0.64 0.25 -3.12 0.00 0.00 179.24 176.74 1wa8 h LEU 24 N -0.01 0.55 -0.30 1.55 5.85 0.34 0.93 115.31 124.22 1wa8 h LEU 24 Ca 0.10 0.11 -0.20 0.00 0.84 0.00 0.00 57.88 58.73 1wa8 h LEU 24 Cb 0.16 0.03 0.00 0.00 0.37 0.00 0.00 40.66 41.22 1wa8 h LEU 24 CO -0.21 0.09 -0.76 0.11 -0.34 0.00 0.00 178.44 177.32 1wa8 h LYS 25 N 0.47 0.54 -0.49 1.25 1.79 0.13 -1.73 116.57 118.54 1wa8 h LYS 25 Ca 0.63 -0.45 0.04 0.00 -2.18 0.00 0.00 60.65 58.68 1wa8 h LYS 25 Cb 1.40 0.10 -0.04 0.00 -1.58 0.00 0.00 32.23 32.11 1wa8 h LYS 25 CO -0.39 1.08 0.26 1.15 -1.08 0.00 0.00 179.45 180.47 1wa8 h THR 26 N 0.37 0.98 0.01 -0.16 2.02 0.36 0.28 112.91 116.76 1wa8 h THR 26 Ca -0.04 -0.17 -0.00 0.00 0.77 0.00 0.00 66.41 66.96 1wa8 h THR 26 Cb 1.36 0.43 0.00 0.00 -1.74 0.00 0.00 68.15 68.21 1wa8 h THR 26 CO 0.14 0.09 -0.00 1.56 0.37 0.00 0.00 175.52 177.68 1wa8 h GLN 27 N 0.50 -0.01 -0.36 6.66 7.50 -0.92 -0.30 115.11 128.18 1wa8 h GLN 27 Ca 0.21 0.00 0.08 0.00 0.50 0.00 0.00 58.65 59.44 1wa8 h GLN 27 Cb 0.10 0.00 -0.08 0.00 0.05 0.00 0.00 27.48 27.55 1wa8 h GLN 27 CO -0.14 0.42 -0.17 0.82 -1.50 0.00 0.00 178.83 178.27 1wa8 h ILE 28 N -0.45 0.48 -0.94 2.54 2.04 -1.05 0.41 117.51 120.53 1wa8 h ILE 28 Ca -0.00 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.86 1wa8 h ILE 28 Cb 0.44 0.48 -0.05 0.00 -0.74 0.00 0.00 36.82 36.96 1wa8 h ILE 28 CO 0.00 0.00 0.59 -0.78 0.00 0.00 0.00 178.15 177.96 1wa8 h ASP 29 N -0.10 1.11 -0.24 1.72 1.82 -0.44 0.18 116.42 120.46 1wa8 h ASP 29 Ca 0.18 -0.05 0.02 0.00 -0.39 0.00 0.00 57.03 56.79 1wa8 h ASP 29 Cb 0.38 -0.28 -0.02 0.00 0.68 0.00 0.00 39.33 40.09 1wa8 h ASP 29 CO -0.43 0.84 0.09 1.56 -1.61 0.00 0.00 179.24 179.69 1wa8 h GLN 30 N 1.29 0.20 0.36 0.28 4.20 0.10 0.78 115.11 122.32 1wa8 h GLN 30 Ca 0.34 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 59.02 1wa8 h GLN 30 Cb -0.09 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 27.65 1wa8 h GLN 30 CO -0.07 0.13 -0.17 0.28 -0.67 0.00 0.00 178.83 178.34 1wa8 h VAL 31 N 0.21 0.65 -1.01 -0.54 2.07 0.22 1.21 116.25 119.06 1wa8 h VAL 31 Ca 0.10 -0.35 0.27 0.00 0.82 0.00 0.00 66.70 67.55 1wa8 h VAL 31 Cb 0.06 0.83 -0.13 0.00 -1.52 0.00 0.00 31.29 30.53 1wa8 h VAL 31 CO -0.10 0.07 0.59 -0.33 0.02 0.00 0.00 177.57 177.82 1wa8 h GLU 32 N -0.67 0.48 0.02 1.57 5.08 -0.46 1.78 114.58 122.37 1wa8 h GLU 32 Ca -0.05 -0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 58.28 1wa8 h GLU 32 Cb 0.48 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.62 1wa8 h GLU 32 CO 0.08 0.32 -0.01 1.03 -1.00 0.00 0.00 179.01 179.43 1wa8 h SER 33 N 0.49 -0.02 -0.70 1.42 0.87 -0.54 -3.26 113.55 111.82 1wa8 h SER 33 Ca 0.67 -0.66 0.11 0.00 -1.23 0.00 0.00 61.79 60.69 1wa8 h SER 33 Cb 1.39 0.00 -0.08 0.00 -0.44 0.00 0.00 62.40 63.27 1wa8 h SER 33 CO -0.51 0.79 0.30 0.74 -0.53 0.00 0.00 176.83 177.63 1wa8 h THR 34 N -0.97 0.76 -0.72 2.23 2.02 0.27 0.37 112.91 116.86 1wa8 h THR 34 Ca -0.00 -0.17 0.20 0.00 0.77 0.00 0.00 66.41 67.21 1wa8 h THR 34 Cb 0.67 0.22 -0.03 0.00 -1.74 0.00 0.00 68.15 67.28 1wa8 h THR 34 CO 0.00 0.09 0.52 0.00 0.37 0.00 0.00 175.52 176.50 1wa8 h ALA 35 N 1.47 2.64 -0.73 6.16 0.00 0.26 -0.07 119.26 128.99 1wa8 h ALA 35 Ca 0.36 -0.02 0.16 0.00 0.00 0.00 0.00 54.91 55.41 1wa8 h ALA 35 Cb 0.47 0.05 -0.11 0.00 0.00 0.00 0.00 17.79 18.19 1wa8 h ALA 35 CO -0.33 -0.84 0.13 0.78 0.00 0.00 0.00 179.25 178.99 1wa8 h GLY 36 N 0.03 0.96 1.47 0.00 0.00 -0.29 0.44 103.07 105.69 1wa8 h GLY 36 Ca 0.35 -0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.56 1wa8 h GLY 36 CO -0.02 -0.22 -0.29 1.76 0.00 0.00 0.00 176.54 177.78 1wa8 h SER 37 N 0.22 0.62 0.49 0.19 0.02 -1.10 -2.12 113.55 111.88 1wa8 h SER 37 Ca 0.41 -0.23 -0.02 0.00 -0.84 0.00 0.00 61.79 61.10 1wa8 h SER 37 Cb 0.70 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 63.07 1wa8 h SER 37 CO -0.54 0.88 -0.24 -0.07 -1.14 0.00 0.00 176.83 175.73 1wa8 h LEU 38 N 0.52 -0.56 -1.76 5.07 -0.00 -0.35 -1.44 115.31 116.80 1wa8 h LEU 38 Ca 0.07 0.02 0.04 0.00 -0.00 0.00 0.00 57.88 58.01 1wa8 h LEU 38 Cb 0.76 0.14 -0.01 0.00 -0.00 0.00 0.00 40.66 41.56 1wa8 h LEU 38 CO 0.06 -0.36 0.46 0.06 -0.00 0.00 0.00 178.44 178.66 1wa8 h GLN 39 N -0.73 0.00 -0.01 1.13 3.07 -0.37 2.31 115.11 120.50 1wa8 h GLN 39 Ca -0.07 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.67 1wa8 h GLN 39 Cb 0.50 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.06 1wa8 h GLN 39 CO 0.11 0.00 -0.05 0.41 0.09 0.00 0.00 178.83 179.39 1wa8 n GLY 40 N -1.34 -0.11 2.54 0.06 0.00 -0.80 -4.63 105.19 100.91 1wa8 n GLY 40 Ca 0.02 -0.44 -0.29 0.00 0.00 0.00 0.00 46.02 45.31 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 -2.10 0.20 0.34 1.61 0.74 0.78 -5.03 119.66 116.20 1wa8 s GLN 41 Ca 0.35 -0.55 -0.17 0.00 0.05 0.00 0.00 55.36 55.04 1wa8 s GLN 41 Cb 0.21 -1.16 0.06 0.00 1.10 0.00 0.00 33.01 33.21 1wa8 s GLN 41 CO 0.37 -1.02 0.84 -1.58 -0.55 0.00 0.00 175.29 173.35 1wa8 s TRP 42 N 2.07 0.11 0.00 1.67 0.23 -1.26 -4.78 118.94 116.98 1wa8 s TRP 42 Ca 0.09 -0.73 0.00 0.00 -2.03 0.00 0.00 56.10 53.44 1wa8 s TRP 42 Cb -0.16 0.81 0.00 0.00 0.03 0.00 0.00 33.47 34.15 1wa8 s TRP 42 CO -0.36 -1.43 0.00 0.54 0.96 0.00 0.00 176.95 176.66 1wa8 n ARG 43 N -0.57 0.00 -0.41 4.98 5.12 -1.26 -4.90 116.66 119.62 1wa8 n ARG 43 Ca -0.07 0.00 -0.05 0.00 -1.93 0.00 0.00 57.85 55.80 1wa8 n ARG 43 Cb 0.60 0.00 -0.07 0.00 -1.16 0.00 0.00 32.46 31.83 1wa8 n ARG 43 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wa8 n GLY 44 N 0.00 1.82 4.39 -0.13 0.00 -1.26 -4.40 105.19 105.61 1wa8 n GLY 44 Ca 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 46.02 45.55 1wa8 n GLY 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wa8 n ALA 45 N 2.68 0.00 0.32 4.61 0.00 -1.26 -4.70 120.51 122.16 1wa8 n ALA 45 Ca 0.17 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.79 1wa8 n ALA 45 Cb 0.38 -0.49 0.96 0.00 0.00 0.00 0.00 19.45 20.30 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 1.28 0.16 0.00 0.00 -1.95 -1.77 119.26 116.98 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 -0.22 -0.08 0.78 0.00 0.00 0.00 179.25 179.73 1wa8 h GLY 47 N 0.00 -0.22 0.33 0.00 0.00 -1.86 -0.84 103.07 100.48 1wa8 h GLY 47 Ca 0.01 0.08 0.20 0.00 0.00 0.00 0.00 47.33 47.63 1wa8 h GLY 47 CO -0.00 -0.08 0.64 -0.91 0.00 0.00 0.00 176.54 176.19 1wa8 h THR 48 N -0.58 0.37 0.02 4.70 1.35 -1.84 2.92 112.91 119.86 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 0.16 0.51 0.00 0.00 -1.73 0.00 0.00 68.15 67.10 1wa8 h THR 48 CO 0.04 0.00 -0.01 0.00 -0.25 0.00 0.00 175.52 175.29 1wa8 h ALA 49 N 1.37 -0.03 0.28 6.62 0.00 -1.38 -2.87 119.26 123.25 1wa8 h ALA 49 Ca 0.33 -0.36 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1wa8 h ALA 49 Cb 1.61 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.41 1wa8 h ALA 49 CO -0.00 -0.10 -0.13 0.00 0.00 0.00 0.00 179.25 179.01 1wa8 h ALA 50 N -0.02 -0.38 -1.00 0.00 0.00 0.80 -1.86 119.26 116.81 1wa8 h ALA 50 Ca -0.00 -0.11 0.35 0.00 0.00 0.00 0.00 54.91 55.15 1wa8 h ALA 50 Cb 0.74 0.15 -0.18 0.00 0.00 0.00 0.00 17.79 18.49 1wa8 h ALA 50 CO 0.01 -0.36 0.30 0.37 0.00 0.00 0.00 179.25 179.57 1wa8 h GLN 51 N -1.08 0.01 0.10 0.00 -0.00 0.49 1.02 115.11 115.66 1wa8 h GLN 51 Ca -0.04 -0.00 -0.01 0.00 -0.00 0.00 0.00 58.65 58.61 1wa8 h GLN 51 Cb 0.34 -0.00 0.00 0.00 0.00 0.00 0.00 27.48 27.82 1wa8 h GLN 51 CO 0.06 0.01 -0.05 0.00 0.00 0.00 0.00 178.83 178.85 1wa8 h ALA 52 N 1.99 -0.14 -0.60 3.38 0.00 -1.55 -0.14 119.26 122.19 1wa8 h ALA 52 Ca 0.73 -0.20 0.16 0.00 0.00 0.00 0.00 54.91 55.59 1wa8 h ALA 52 Cb 1.75 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 19.57 1wa8 h ALA 52 CO -0.84 -0.37 0.42 0.00 0.00 0.00 0.00 179.25 178.46 1wa8 h ALA 53 N 0.27 2.42 0.06 0.00 0.00 0.13 0.67 119.26 122.82 1wa8 h ALA 53 Ca -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 1wa8 h ALA 53 Cb 0.45 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1wa8 h ALA 53 CO 0.02 -0.59 -0.03 0.28 0.00 0.00 0.00 179.25 178.94 1wa8 h VAL 54 N 0.10 1.25 -0.20 0.00 2.07 0.96 -1.36 116.25 119.07 1wa8 h VAL 54 Ca 0.29 -1.34 0.06 0.00 0.82 0.00 0.00 66.70 66.52 1wa8 h VAL 54 Cb 1.00 2.09 -0.07 0.00 -1.52 0.00 0.00 31.29 32.79 1wa8 h VAL 54 CO -0.03 0.32 -0.30 0.58 0.02 0.00 0.00 177.57 178.16 1wa8 h VAL 55 N -0.72 0.31 0.01 2.57 2.07 0.54 1.72 116.25 122.75 1wa8 h VAL 55 Ca -0.01 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.54 1wa8 h VAL 55 Cb 0.59 0.31 -0.04 0.00 -1.52 0.00 0.00 31.29 30.63 1wa8 h VAL 55 CO 0.01 0.00 -0.21 0.03 0.02 0.00 0.00 177.57 177.43 1wa8 h ARG 56 N -0.33 -0.33 -0.54 1.57 -0.00 -1.01 0.77 114.38 114.51 1wa8 h ARG 56 Ca 0.12 0.02 0.02 0.00 -0.50 0.00 0.00 59.98 59.64 1wa8 h ARG 56 Cb 0.52 0.07 -0.03 0.00 0.00 0.00 0.00 29.97 30.53 1wa8 h ARG 56 CO -0.39 -0.22 0.33 0.35 0.00 0.00 0.00 179.97 180.04 1wa8 h PHE 57 N -0.34 0.62 0.26 3.04 3.57 -0.42 -1.06 116.94 122.62 1wa8 h PHE 57 Ca 0.06 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.58 1wa8 h PHE 57 Cb 0.41 -0.20 -0.03 0.00 2.79 0.00 0.00 35.95 38.92 1wa8 h PHE 57 CO -0.25 0.36 -0.37 1.96 -2.23 0.00 0.00 178.31 177.78 1wa8 h GLN 58 N 0.66 -0.67 -0.35 1.11 4.20 0.31 1.19 115.11 121.57 1wa8 h GLN 58 Ca 0.21 0.05 0.10 0.00 0.06 0.00 0.00 58.65 59.07 1wa8 h GLN 58 Cb -0.00 0.15 -0.01 0.00 0.30 0.00 0.00 27.48 27.92 1wa8 h GLN 58 CO -0.08 -0.45 0.27 0.93 -0.67 0.00 0.00 178.83 178.83 1wa8 h GLU 59 N -0.70 0.00 0.00 1.46 4.39 -0.65 0.36 114.58 119.44 1wa8 h GLU 59 Ca -0.00 0.00 -0.20 0.00 0.34 0.00 0.00 59.36 59.49 1wa8 h GLU 59 Cb 0.66 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.28 1wa8 h GLU 59 CO -0.13 0.00 -1.03 0.00 -1.16 0.00 0.00 179.01 176.69 1wa8 h ALA 60 N 1.78 0.46 -0.95 3.43 0.00 0.26 -3.12 119.26 121.11 1wa8 h ALA 60 Ca 0.16 -0.91 0.10 0.00 0.00 0.00 0.00 54.91 54.26 1wa8 h ALA 60 Cb 0.70 -0.06 -0.07 0.00 0.00 0.00 0.00 17.79 18.37 1wa8 h ALA 60 CO -0.00 1.19 0.61 0.00 0.00 0.00 0.00 179.25 181.05 1wa8 h ALA 61 N 1.08 1.55 -0.04 0.00 0.00 0.56 0.10 119.26 122.51 1wa8 h ALA 61 Ca -0.05 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 1wa8 h ALA 61 Cb 1.74 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 19.30 1wa8 h ALA 61 CO 0.11 0.26 -0.09 -0.91 0.00 0.00 0.00 179.25 178.63 1wa8 h ASN 62 N 0.99 0.15 -0.81 0.00 2.35 -1.53 0.09 115.58 116.82 1wa8 h ASN 62 Ca 0.44 -0.57 0.18 0.00 -0.55 0.00 0.00 56.30 55.79 1wa8 h ASN 62 Cb 0.37 -0.04 -0.11 0.00 0.05 0.00 0.00 38.32 38.59 1wa8 h ASN 62 CO -0.20 0.69 0.31 0.50 -1.65 0.00 0.00 177.43 177.08 1wa8 h LYS 63 N -0.40 0.38 -0.19 0.81 1.63 -1.26 0.33 116.57 117.88 1wa8 h LYS 63 Ca 0.00 -0.02 -0.10 0.00 -0.85 0.00 0.00 60.65 59.68 1wa8 h LYS 63 Cb 0.67 -0.09 -0.00 0.00 -0.60 0.00 0.00 32.23 32.21 1wa8 h LYS 63 CO 0.02 0.25 -0.26 1.96 -3.45 0.00 0.00 179.45 177.97 1wa8 h GLN 64 N 0.39 0.51 -0.55 1.90 1.08 -0.79 -2.38 115.11 115.28 1wa8 h GLN 64 Ca 0.47 -0.30 0.14 0.00 -1.45 0.00 0.00 58.65 57.51 1wa8 h GLN 64 Cb 0.81 0.02 -0.03 0.00 -0.05 0.00 0.00 27.48 28.23 1wa8 h GLN 64 CO -0.48 0.89 0.38 0.87 -0.95 0.00 0.00 178.83 179.54 1wa8 h LYS 65 N 0.16 0.11 0.24 1.46 6.56 0.11 0.71 116.57 125.93 1wa8 h LYS 65 Ca 0.02 -0.01 -0.01 0.00 -1.06 0.00 0.00 60.65 59.59 1wa8 h LYS 65 Cb 0.83 -0.02 0.00 0.00 -0.57 0.00 0.00 32.23 32.47 1wa8 h LYS 65 CO 0.06 0.07 -0.12 0.37 -2.06 0.00 0.00 179.45 177.78 1wa8 h GLN 66 N 0.11 -0.31 0.00 3.15 5.75 -0.23 -1.96 115.11 121.61 1wa8 h GLN 66 Ca 0.26 0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.77 1wa8 h GLN 66 Cb 0.88 0.07 -0.00 0.00 1.07 0.00 0.00 27.48 29.50 1wa8 h GLN 66 CO -0.03 0.03 -0.05 0.93 -2.65 0.00 0.00 178.83 177.06 1wa8 h GLU 67 N -0.92 0.00 0.50 1.69 3.07 -0.82 0.41 114.58 118.51 1wa8 h GLU 67 Ca -0.03 0.00 -0.02 0.00 -0.50 0.00 0.00 59.36 58.80 1wa8 h GLU 67 Cb 0.49 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.41 1wa8 h GLU 67 CO 0.05 0.05 -0.24 1.25 -1.40 0.00 0.00 179.01 178.73 1wa8 h LEU 68 N 0.00 -0.57 0.31 1.33 5.85 0.44 -1.78 115.31 120.89 1wa8 h LEU 68 Ca -0.00 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 1wa8 h LEU 68 Cb 0.16 0.15 0.00 0.00 0.37 0.00 0.00 40.66 41.34 1wa8 h LEU 68 CO 0.01 -0.15 -0.15 -0.78 -0.34 0.00 0.00 178.44 177.03 1wa8 h ASP 69 N -1.16 -0.35 -0.84 1.25 3.58 -1.08 0.68 116.42 118.50 1wa8 h ASP 69 Ca -0.07 -0.08 0.21 0.00 0.42 0.00 0.00 57.03 57.51 1wa8 h ASP 69 Cb 0.53 0.09 -0.15 0.00 1.72 0.00 0.00 39.33 41.52 1wa8 h ASP 69 CO 0.11 -0.13 0.03 1.05 -2.88 0.00 0.00 179.24 177.42 1wa8 h GLU 70 N -0.55 0.09 -0.15 0.28 4.11 -0.30 1.52 114.58 119.58 1wa8 h GLU 70 Ca -0.04 -0.01 -0.20 0.00 0.07 0.00 0.00 59.36 59.18 1wa8 h GLU 70 Cb 0.41 -0.02 0.01 0.00 0.50 0.00 0.00 28.75 29.65 1wa8 h GLU 70 CO 0.07 0.06 -0.69 0.82 0.07 0.00 0.00 179.01 179.34 1wa8 h ILE 71 N 0.09 1.30 0.00 -1.06 2.04 -1.08 0.36 117.51 119.16 1wa8 h ILE 71 Ca 0.48 -1.91 -0.01 0.00 1.00 0.00 0.00 64.86 64.42 1wa8 h ILE 71 Cb 0.90 2.02 -0.00 0.00 -0.74 0.00 0.00 36.82 38.99 1wa8 h ILE 71 CO -0.75 0.60 -0.03 0.77 0.00 0.00 0.00 178.15 178.75 1wa8 h SER 72 N 0.43 0.00 0.35 1.72 4.64 0.49 -1.80 113.55 119.39 1wa8 h SER 72 Ca -0.04 0.00 -0.32 0.00 -0.47 0.00 0.00 61.79 60.96 1wa8 h SER 72 Cb 1.32 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 63.36 1wa8 h SER 72 CO 0.14 0.03 -1.88 0.41 -0.87 0.00 0.00 176.83 174.66 1wa8 n THR 73 N -4.23 1.59 -0.21 2.95 -1.04 0.47 -3.98 114.28 109.84 1wa8 n THR 73 Ca -0.03 -0.78 0.30 0.00 -2.04 0.00 0.00 64.05 61.50 1wa8 n THR 73 Cb 0.11 -1.04 0.73 0.00 -1.82 0.00 0.00 70.33 68.31 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 0.00 -0.07 8.00 2.35 0.62 0.63 115.58 127.12 1wa8 h ASN 74 Ca -0.35 0.00 -0.13 0.00 -0.55 0.00 0.00 56.30 55.26 1wa8 h ASN 74 Cb 2.05 0.00 0.01 0.00 0.05 0.00 0.00 38.32 40.43 1wa8 h ASN 74 CO 0.07 0.00 -0.48 0.40 -1.65 0.00 0.00 177.43 175.77 1wa8 h ILE 75 N 0.00 1.40 -0.99 2.81 1.08 -1.65 -2.54 117.51 117.62 1wa8 h ILE 75 Ca 0.46 -1.87 0.15 0.00 -0.39 0.00 0.00 64.86 63.21 1wa8 h ILE 75 Cb 1.89 2.34 -0.09 0.00 -3.07 0.00 0.00 36.82 37.89 1wa8 h ILE 75 CO -0.00 0.55 0.62 0.03 -0.69 0.00 0.00 178.15 178.65 1wa8 h ARG 76 N -0.02 0.82 0.00 2.37 -0.00 0.07 0.57 114.38 118.20 1wa8 h ARG 76 Ca -0.04 -0.05 -0.02 0.00 -0.50 0.00 0.00 59.98 59.37 1wa8 h ARG 76 Cb 1.15 -0.18 -0.00 0.00 0.00 0.00 0.00 29.97 30.93 1wa8 h ARG 76 CO 0.10 0.54 -0.08 1.96 0.00 0.00 0.00 179.97 182.49 1wa8 h GLN 77 N 0.84 0.00 0.00 0.04 1.08 -1.28 -2.83 115.11 112.95 1wa8 h GLN 77 Ca 0.52 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.72 1wa8 h GLN 77 Cb 0.71 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.14 1wa8 h GLN 77 CO -0.30 0.08 -0.03 0.00 -0.95 0.00 0.00 178.83 177.63 1wa8 h ALA 78 N 1.92 1.14 0.00 3.87 0.00 0.60 -3.45 119.26 123.35 1wa8 h ALA 78 Ca -0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1wa8 h ALA 78 Cb 0.83 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.62 1wa8 h ALA 78 CO 0.01 0.04 0.00 0.41 0.00 0.00 0.00 179.25 179.71 1wa8 n GLY 79 N -0.79 1.27 3.46 0.00 0.00 -1.07 -4.98 105.19 103.08 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 0.14 0.00 0.00 0.00 173.32 173.46 1wa8 s VAL 80 N -2.00 4.57 -0.00 1.61 1.01 -1.21 -4.58 120.40 119.80 1wa8 s VAL 80 Ca 0.00 -1.28 0.00 0.00 0.00 0.00 0.00 61.98 60.70 1wa8 s VAL 80 Cb 0.00 -4.79 0.00 0.00 0.00 0.00 0.00 36.38 31.59 1wa8 s VAL 80 CO 0.00 -1.54 0.55 0.00 0.00 0.00 0.00 175.10 174.10 1wa8 n GLN 81 N 7.00 0.25 -3.51 2.72 6.02 -1.26 -4.67 117.38 123.93 1wa8 n GLN 81 Ca 0.20 -0.59 0.00 0.00 -0.01 0.00 0.00 57.00 56.60 1wa8 n GLN 81 Cb 0.49 -0.54 -0.04 0.00 1.02 0.00 0.00 30.24 31.16 1wa8 n GLN 81 CO 0.00 0.00 0.00 1.52 -1.01 0.00 0.00 177.06 177.57 1wa8 s TYR 82 N -0.09 -0.98 0.28 1.08 1.13 -1.26 -3.14 117.35 114.38 1wa8 s TYR 82 Ca 0.00 1.69 0.00 0.00 -1.41 0.00 0.00 57.07 57.36 1wa8 s TYR 82 Cb 0.00 0.59 0.00 0.00 -1.10 0.00 0.00 41.96 41.45 1wa8 s TYR 82 CO 0.00 -0.48 0.00 0.45 -2.51 0.00 0.00 175.55 173.01 1wa8 n SER 83 N 5.17 -0.81 0.00 -0.18 2.88 -1.26 -4.38 113.62 115.04 1wa8 n SER 83 Ca -0.10 0.49 0.00 0.00 -1.33 0.00 0.00 58.87 57.92 1wa8 n SER 83 Cb 0.51 0.93 0.00 0.00 -0.75 0.00 0.00 64.21 64.90 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 -3.32 0.00 0.00 -1.46 1.74 -1.26 -4.96 116.66 107.40 1wa8 n ARG 84 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1wa8 n ARG 84 Cb 0.00 -0.25 0.00 0.00 -1.02 0.00 0.00 32.46 31.19 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 -1.26 1.97 -2.48 7.54 0.00 -1.26 -4.95 120.51 120.07 1wa8 n ALA 85 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.30 1wa8 n ALA 85 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.48 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 -0.97 3.15 -0.29 0.00 8.00 -1.26 -4.89 116.55 120.28 1wa8 n ASP 86 Ca 0.00 -2.97 0.22 0.00 0.71 0.00 0.00 54.79 52.75 1wa8 n ASP 86 Cb 0.00 -0.44 0.41 0.00 -0.02 0.00 0.00 41.12 41.07 1wa8 n ASP 86 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 1wa8 n GLU 87 N -0.53 -0.06 0.17 -1.24 4.07 -1.26 0.15 120.64 121.94 1wa8 n GLU 87 Ca 0.25 1.25 -0.14 0.00 -0.06 0.00 0.00 57.16 58.45 1wa8 n GLU 87 Cb 0.84 -2.13 -0.08 0.00 -0.06 0.00 0.00 31.44 30.01 1wa8 n GLU 87 CO 0.00 0.00 0.00 1.49 -0.06 0.00 0.00 177.13 178.56 1wa8 h GLU 88 N 0.00 -0.37 -0.88 5.31 4.22 -1.88 -2.36 114.58 118.62 1wa8 h GLU 88 Ca 0.66 0.02 -0.15 0.00 0.08 0.00 0.00 59.36 59.97 1wa8 h GLU 88 Cb 1.61 0.08 -0.09 0.00 0.50 0.00 0.00 28.75 30.85 1wa8 h GLU 88 CO -0.73 -0.19 0.19 0.94 -2.18 0.00 0.00 179.01 177.04 1wa8 n GLN 89 N -5.22 2.48 0.09 1.92 -0.06 0.40 -4.45 117.38 112.52 1wa8 n GLN 89 Ca -0.10 -1.78 0.18 0.00 -2.00 0.00 0.00 57.00 53.30 1wa8 n GLN 89 Cb 0.19 -1.81 0.50 0.00 -4.06 0.00 0.00 30.24 25.06 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.37 -0.20 0.00 0.00 177.06 177.23 1wa8 h GLN 90 N 1.42 0.00 0.00 3.69 4.15 0.18 -2.56 115.11 121.99 1wa8 h GLN 90 Ca 0.19 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.61 1wa8 h GLN 90 Cb 1.73 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.42 1wa8 h GLN 90 CO 0.47 0.00 0.00 1.04 -1.93 0.00 0.00 178.83 178.41 1wa8 n GLN 91 N -3.14 0.00 0.00 1.69 1.13 -1.26 -4.66 117.38 111.14 1wa8 n GLN 91 Ca 0.09 0.83 0.00 0.00 -1.94 0.00 0.00 57.00 55.98 1wa8 n GLN 91 Cb 0.96 -1.26 0.00 0.00 0.11 0.00 0.00 30.24 30.06 1wa8 n GLN 91 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1wa8 n ALA 92 N -2.71 1.78 -2.00 -1.58 0.00 -0.96 -5.12 120.51 109.92 1wa8 n ALA 92 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1wa8 n ALA 92 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 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 -0.78 0.00 0.00 0.00 4.32 -1.24 -5.02 117.00 114.28 1wa8 n LEU 93 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.99 1wa8 n LEU 93 Cb 0.00 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 41.80 1wa8 n LEU 93 CO 0.00 0.00 0.00 -0.24 -1.22 0.00 0.00 177.39 175.93 1wa8 n SER 94 N 0.00 0.00 0.08 -1.43 2.88 -1.26 -4.40 113.62 109.49 1wa8 n SER 94 Ca 0.00 0.00 0.11 0.00 -1.33 0.00 0.00 58.87 57.65 1wa8 n SER 94 Cb 0.00 0.06 -0.03 0.00 -0.75 0.00 0.00 64.21 63.49 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 -1.49 0.70 -0.08 -3.46 2.88 -1.26 -4.10 113.62 106.82 1wa8 n SER 95 Ca 0.00 0.27 -0.12 0.00 -1.33 0.00 0.00 58.87 57.69 1wa8 n SER 95 Cb 0.00 0.71 -0.05 0.00 -0.75 0.00 0.00 64.21 64.12 1wa8 n SER 95 CO 0.00 0.00 0.00 1.56 -1.23 0.00 0.00 175.04 175.37 1wa8 h GLN 96 N 0.00 0.47 -6.72 -1.46 4.20 -1.92 -3.44 115.11 106.24 1wa8 h GLN 96 Ca 0.00 -0.20 -0.56 0.00 0.06 0.00 0.00 58.65 57.95 1wa8 h GLN 96 Cb 1.00 -0.02 0.09 0.00 0.30 0.00 0.00 27.48 28.86 1wa8 h GLN 96 CO 0.00 0.74 0.66 -0.12 -0.67 0.00 0.00 178.83 179.44 1wa8 n MET 97 N -4.53 2.29 0.00 1.46 1.56 -1.26 -4.18 117.12 112.46 1wa8 n MET 97 Ca -0.04 0.81 0.00 0.00 -0.27 0.00 0.00 57.70 58.19 1wa8 n MET 97 Cb 0.33 -2.48 0.00 0.00 2.15 0.00 0.00 33.22 33.22 1wa8 n MET 97 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1wa8 n GLY 98 N 1.59 1.01 0.15 -5.12 0.00 -1.26 -4.93 105.19 96.63 1wa8 n GLY 98 Ca 0.08 -0.89 0.15 0.00 0.00 0.00 0.00 46.02 45.36 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65