#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 -1.07 0.00 1.02 -1.26 -4.90 120.64 114.43 1wa8 n GLU 2 Ca 0.00 0.00 -0.39 0.00 -0.02 0.00 0.00 57.16 56.75 1wa8 n GLU 2 Cb 0.00 -0.47 -0.05 0.00 -0.02 0.00 0.00 31.44 30.91 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 -2.27 1.66 -0.06 3.49 2.81 -1.26 -4.24 117.12 117.26 1wa8 n MET 3 Ca 0.00 -1.78 -0.03 0.00 -1.81 0.00 0.00 57.70 54.08 1wa8 n MET 3 Cb 0.20 -2.82 -0.16 0.00 -0.71 0.00 0.00 33.22 29.73 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 6.36 0.67 -0.00 0.03 2.85 -1.26 -4.35 118.16 122.46 1wa8 n LYS 4 Ca 0.48 -0.04 0.05 0.00 -1.05 0.00 0.00 58.31 57.75 1wa8 n LYS 4 Cb 0.34 -1.55 -0.06 0.00 -0.65 0.00 0.00 35.03 33.11 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 -2.62 0.00 -1.27 0.58 -2.24 -1.26 -4.75 114.28 102.72 1wa8 n THR 5 Ca -0.22 -0.26 -0.39 0.00 -2.27 0.00 0.00 64.05 60.91 1wa8 n THR 5 Cb 0.95 0.98 0.01 0.00 -2.10 0.00 0.00 70.33 70.17 1wa8 n THR 5 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1wa8 n ASP 6 N -1.26 -3.46 0.21 3.42 2.03 -1.26 -4.60 116.55 111.62 1wa8 n ASP 6 Ca 0.02 0.66 0.06 0.00 0.52 0.00 0.00 54.79 56.05 1wa8 n ASP 6 Cb 0.16 -0.87 0.44 0.00 -0.72 0.00 0.00 41.12 40.13 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1wa8 h ALA 7 N 0.02 1.21 -0.13 -1.67 0.00 -1.87 0.26 119.26 117.08 1wa8 h ALA 7 Ca -0.41 -0.28 -0.12 0.00 0.00 0.00 0.00 54.91 54.10 1wa8 h ALA 7 Cb 1.45 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.19 1wa8 h ALA 7 CO 0.42 0.39 -0.37 0.00 0.00 0.00 0.00 179.25 179.69 1wa8 h ALA 8 N 1.69 0.23 -0.07 0.00 0.00 -1.88 0.14 119.26 119.36 1wa8 h ALA 8 Ca -0.00 -0.45 -0.11 0.00 0.00 0.00 0.00 54.91 54.35 1wa8 h ALA 8 Cb 0.67 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 1wa8 h ALA 8 CO 0.04 0.31 -0.45 0.00 0.00 0.00 0.00 179.25 179.15 1wa8 h THR 9 N 0.10 1.33 0.23 0.00 1.03 -1.78 -1.37 112.91 112.44 1wa8 h THR 9 Ca -0.01 -1.59 -0.01 0.00 -0.01 0.00 0.00 66.41 64.79 1wa8 h THR 9 Cb 0.99 1.77 0.00 0.00 -1.07 0.00 0.00 68.15 69.84 1wa8 h THR 9 CO 0.08 0.47 -0.11 -0.07 -0.01 0.00 0.00 175.52 175.88 1wa8 h LEU 10 N 0.14 -0.26 -2.03 0.00 3.38 -0.89 -2.86 115.31 112.79 1wa8 h LEU 10 Ca 0.01 -0.22 0.13 0.00 0.09 0.00 0.00 57.88 57.89 1wa8 h LEU 10 Cb 0.85 0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.65 1wa8 h LEU 10 CO 0.07 0.26 0.39 0.00 0.09 0.00 0.00 178.44 179.24 1wa8 h ALA 11 N -0.61 2.25 -0.24 1.53 0.00 -0.73 3.55 119.26 125.02 1wa8 h ALA 11 Ca -0.03 -0.02 -0.11 0.00 0.00 0.00 0.00 54.91 54.75 1wa8 h ALA 11 Cb 0.47 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 1wa8 h ALA 11 CO 0.05 -0.62 -0.32 0.37 0.00 0.00 0.00 179.25 178.74 1wa8 h GLN 12 N 0.00 0.49 0.00 0.00 4.15 -1.18 -1.40 115.11 117.17 1wa8 h GLN 12 Ca 0.21 -0.21 -0.43 0.00 0.77 0.00 0.00 58.65 58.99 1wa8 h GLN 12 Cb 0.98 -0.02 -0.07 0.00 0.21 0.00 0.00 27.48 28.59 1wa8 h GLN 12 CO -0.00 0.75 -2.47 0.39 -1.93 0.00 0.00 178.83 175.57 1wa8 n GLU 13 N -4.08 0.62 -0.18 1.69 -0.58 0.17 -4.40 120.64 113.88 1wa8 n GLU 13 Ca -0.01 0.23 -0.01 0.00 -0.42 0.00 0.00 57.16 56.95 1wa8 n GLU 13 Cb 0.45 -1.52 0.09 0.00 -0.57 0.00 0.00 31.44 29.89 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 -0.55 0.65 -0.97 0.62 0.00 0.62 0.33 119.26 119.95 1wa8 h ALA 14 Ca -0.64 0.11 0.28 0.00 0.00 0.00 0.00 54.91 54.67 1wa8 h ALA 14 Cb 1.73 0.15 -0.04 0.00 0.00 0.00 0.00 17.79 19.63 1wa8 h ALA 14 CO -0.27 -0.29 0.78 0.78 0.00 0.00 0.00 179.25 180.24 1wa8 h GLY 15 N 0.26 0.00 1.37 0.00 0.00 -1.38 1.38 103.07 104.69 1wa8 h GLY 15 Ca 0.28 0.00 -0.27 0.00 0.00 0.00 0.00 47.33 47.35 1wa8 h GLY 15 CO -0.36 0.00 -1.44 -0.57 0.00 0.00 0.00 176.54 174.17 1wa8 h ASN 16 N 0.00 0.08 0.19 0.19 -1.24 -0.61 -3.35 115.58 110.84 1wa8 h ASN 16 Ca 0.46 -0.12 -0.01 0.00 0.71 0.00 0.00 56.30 57.34 1wa8 h ASN 16 Cb 2.02 -0.03 0.00 0.00 0.73 0.00 0.00 38.32 41.05 1wa8 h ASN 16 CO -0.00 1.10 -0.09 0.15 -1.29 0.00 0.00 177.43 177.30 1wa8 h PHE 17 N 0.01 -0.23 -1.13 0.67 3.57 0.26 -3.21 116.94 116.89 1wa8 h PHE 17 Ca -0.19 -0.01 0.42 0.00 3.53 0.00 0.00 57.97 61.72 1wa8 h PHE 17 Cb 1.93 0.08 -0.14 0.00 2.79 0.00 0.00 35.95 40.61 1wa8 h PHE 17 CO 0.01 0.17 0.69 0.39 -2.23 0.00 0.00 178.31 177.34 1wa8 n GLU 18 N -4.94 -0.04 -0.13 1.11 1.02 0.19 0.29 120.64 118.14 1wa8 n GLU 18 Ca -0.07 1.18 -0.10 0.00 -0.02 0.00 0.00 57.16 58.14 1wa8 n GLU 18 Cb 0.25 -2.25 -0.02 0.00 -0.02 0.00 0.00 31.44 29.41 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 -0.16 3.49 2.43 -1.69 0.18 114.38 119.28 1wa8 h ARG 19 Ca 0.79 -0.20 -0.01 0.00 -0.81 0.00 0.00 59.98 59.75 1wa8 h ARG 19 Cb 2.39 -0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 31.87 1wa8 h ARG 19 CO -0.52 0.74 0.06 0.82 -1.51 0.00 0.00 179.97 179.56 1wa8 h ILE 20 N 0.47 1.16 0.11 1.20 2.04 0.44 0.16 117.51 123.08 1wa8 h ILE 20 Ca 0.11 -0.47 0.00 0.00 1.00 0.00 0.00 64.86 65.50 1wa8 h ILE 20 Cb 0.44 1.17 -0.01 0.00 -0.74 0.00 0.00 36.82 37.68 1wa8 h ILE 20 CO 0.02 0.15 -0.09 0.77 0.00 0.00 0.00 178.15 178.99 1wa8 h SER 21 N 0.11 -0.24 -0.02 1.72 4.64 -0.79 0.61 113.55 119.58 1wa8 h SER 21 Ca 0.05 0.02 0.03 0.00 -0.47 0.00 0.00 61.79 61.42 1wa8 h SER 21 Cb 0.17 0.08 -0.03 0.00 -0.31 0.00 0.00 62.40 62.31 1wa8 h SER 21 CO -0.00 -0.15 -0.15 1.23 -0.87 0.00 0.00 176.83 176.89 1wa8 h GLY 22 N -0.22 -0.18 1.76 -0.77 0.00 -0.51 -0.47 103.07 102.68 1wa8 h GLY 22 Ca 0.00 0.18 -0.02 0.00 0.00 0.00 0.00 47.33 47.49 1wa8 h GLY 22 CO -0.02 -0.15 0.05 -0.55 0.00 0.00 0.00 176.54 175.87 1wa8 h ASP 23 N -0.24 0.28 -0.82 0.19 3.45 -0.49 0.11 116.42 118.90 1wa8 h ASP 23 Ca 0.06 -0.03 -0.01 0.00 0.43 0.00 0.00 57.03 57.48 1wa8 h ASP 23 Cb 0.32 -0.07 -0.04 0.00 -0.56 0.00 0.00 39.33 38.98 1wa8 h ASP 23 CO -0.16 0.30 0.48 -0.07 -1.57 0.00 0.00 179.24 178.22 1wa8 h LEU 24 N 0.31 1.00 -0.18 1.55 3.38 0.16 0.14 115.31 121.67 1wa8 h LEU 24 Ca 0.08 -0.08 -0.22 0.00 0.09 0.00 0.00 57.88 57.75 1wa8 h LEU 24 Cb 0.14 -0.25 0.01 0.00 0.09 0.00 0.00 40.66 40.64 1wa8 h LEU 24 CO -0.00 0.78 -0.85 0.11 0.09 0.00 0.00 178.44 178.57 1wa8 h LYS 25 N 1.13 0.62 -0.57 1.13 1.79 0.01 -1.69 116.57 118.99 1wa8 h LYS 25 Ca 0.29 -0.56 0.02 0.00 -2.18 0.00 0.00 60.65 58.22 1wa8 h LYS 25 Cb -0.02 0.14 -0.04 0.00 -1.58 0.00 0.00 32.23 30.73 1wa8 h LYS 25 CO -0.05 1.18 0.35 1.15 -1.08 0.00 0.00 179.45 181.00 1wa8 h THR 26 N 0.40 1.08 -0.23 -0.16 2.02 -0.23 0.25 112.91 116.03 1wa8 h THR 26 Ca -0.07 -0.24 -0.08 0.00 0.77 0.00 0.00 66.41 66.80 1wa8 h THR 26 Cb 1.48 0.32 -0.00 0.00 -1.74 0.00 0.00 68.15 68.20 1wa8 h THR 26 CO 0.16 0.13 -0.15 1.56 0.37 0.00 0.00 175.52 177.59 1wa8 h GLN 27 N 0.70 0.50 0.39 6.66 1.08 -0.74 -0.45 115.11 123.25 1wa8 h GLN 27 Ca 0.23 -0.24 -0.01 0.00 -1.45 0.00 0.00 58.65 57.18 1wa8 h GLN 27 Cb 0.00 -0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.41 1wa8 h GLN 27 CO -0.09 0.80 -0.38 0.82 -0.95 0.00 0.00 178.83 179.03 1wa8 h ILE 28 N 0.20 0.23 -0.98 2.54 2.04 -0.93 -0.22 117.51 120.40 1wa8 h ILE 28 Ca 0.05 0.00 0.10 0.00 1.00 0.00 0.00 64.86 66.00 1wa8 h ILE 28 Cb 0.67 0.23 -0.07 0.00 -0.74 0.00 0.00 36.82 36.91 1wa8 h ILE 28 CO 0.04 0.00 0.63 -0.78 0.00 0.00 0.00 178.15 178.04 1wa8 h ASP 29 N -0.79 0.95 -0.45 1.72 1.82 -0.55 0.78 116.42 119.90 1wa8 h ASP 29 Ca -0.03 0.03 0.07 0.00 -0.39 0.00 0.00 57.03 56.71 1wa8 h ASP 29 Cb 0.70 -0.17 -0.06 0.00 0.68 0.00 0.00 39.33 40.48 1wa8 h ASP 29 CO -0.05 0.55 0.10 1.56 -1.61 0.00 0.00 179.24 179.79 1wa8 h GLN 30 N 1.04 0.23 0.36 0.28 4.20 -0.14 0.25 115.11 121.32 1wa8 h GLN 30 Ca 0.46 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 59.14 1wa8 h GLN 30 Cb 0.35 -0.05 0.00 0.00 0.30 0.00 0.00 27.48 28.09 1wa8 h GLN 30 CO -0.21 0.15 -0.17 0.28 -0.67 0.00 0.00 178.83 178.21 1wa8 h VAL 31 N 0.23 0.61 -0.88 -0.54 2.07 0.28 0.45 116.25 118.47 1wa8 h VAL 31 Ca 0.22 -0.53 0.24 0.00 0.82 0.00 0.00 66.70 67.45 1wa8 h VAL 31 Cb 0.27 0.85 -0.14 0.00 -1.52 0.00 0.00 31.29 30.76 1wa8 h VAL 31 CO -0.28 0.09 0.25 -0.33 0.02 0.00 0.00 177.57 177.32 1wa8 h GLU 32 N -0.80 0.21 0.18 1.57 5.08 -0.55 2.14 114.58 122.40 1wa8 h GLU 32 Ca -0.05 -0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.29 1wa8 h GLU 32 Cb 0.52 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.73 1wa8 h GLU 32 CO 0.08 0.14 -0.09 0.77 -1.00 0.00 0.00 179.01 178.91 1wa8 h SER 33 N 0.21 -0.20 -0.82 1.42 0.02 -0.40 -3.14 113.55 110.65 1wa8 h SER 33 Ca 0.56 -0.33 0.12 0.00 -0.84 0.00 0.00 61.79 61.30 1wa8 h SER 33 Cb 1.13 0.05 -0.08 0.00 0.14 0.00 0.00 62.40 63.64 1wa8 h SER 33 CO -0.65 0.33 0.44 0.74 -1.14 0.00 0.00 176.83 176.54 1wa8 h THR 34 N -0.86 0.81 -0.62 -2.27 2.02 0.14 0.40 112.91 112.53 1wa8 h THR 34 Ca -0.02 -0.23 0.18 0.00 0.77 0.00 0.00 66.41 67.10 1wa8 h THR 34 Cb 0.52 0.07 -0.02 0.00 -1.74 0.00 0.00 68.15 66.97 1wa8 h THR 34 CO 0.04 0.12 0.45 0.00 0.37 0.00 0.00 175.52 176.50 1wa8 h ALA 35 N 1.50 2.57 -0.60 6.16 0.00 0.34 -0.69 119.26 128.54 1wa8 h ALA 35 Ca 0.42 -0.02 0.12 0.00 0.00 0.00 0.00 54.91 55.43 1wa8 h ALA 35 Cb 0.51 0.05 -0.10 0.00 0.00 0.00 0.00 17.79 18.24 1wa8 h ALA 35 CO -0.31 -0.77 -0.04 0.78 0.00 0.00 0.00 179.25 178.92 1wa8 h GLY 36 N 0.00 0.58 2.00 0.00 0.00 -0.14 0.92 103.07 106.43 1wa8 h GLY 36 Ca 0.29 0.11 -0.02 0.00 0.00 0.00 0.00 47.33 47.71 1wa8 h GLY 36 CO -0.00 -0.20 -0.12 1.76 0.00 0.00 0.00 176.54 177.98 1wa8 h SER 37 N 0.08 0.00 0.04 0.19 0.02 -1.22 -1.42 113.55 111.23 1wa8 h SER 37 Ca 0.31 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.25 1wa8 h SER 37 Cb 0.49 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.03 1wa8 h SER 37 CO -0.54 0.12 -0.02 -0.07 -1.14 0.00 0.00 176.83 175.18 1wa8 h LEU 38 N 0.00 -0.04 -1.75 5.07 -0.00 0.51 -2.55 115.31 116.55 1wa8 h LEU 38 Ca -0.00 0.00 0.05 0.00 -0.00 0.00 0.00 57.88 57.93 1wa8 h LEU 38 Cb 0.45 0.01 -0.01 0.00 -0.00 0.00 0.00 40.66 41.12 1wa8 h LEU 38 CO 0.02 0.23 0.47 0.06 -0.00 0.00 0.00 178.44 179.22 1wa8 h GLN 39 N -0.56 0.00 0.00 1.13 -0.00 0.46 2.08 115.11 118.22 1wa8 h GLN 39 Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.64 1wa8 h GLN 39 Cb 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.52 1wa8 h GLN 39 CO 0.01 0.00 -0.57 0.41 -0.00 0.00 0.00 178.83 178.68 1wa8 n GLY 40 N -1.35 -1.29 2.81 0.06 0.00 -0.54 -4.65 105.19 100.23 1wa8 n GLY 40 Ca 0.02 -0.32 -0.30 0.00 0.00 0.00 0.00 46.02 45.42 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 -3.06 0.92 0.37 1.61 1.11 0.70 -5.05 119.66 116.27 1wa8 s GLN 41 Ca 0.09 -1.28 -0.15 0.00 0.01 0.00 0.00 55.36 54.03 1wa8 s GLN 41 Cb 0.16 -2.32 0.05 0.00 -1.01 0.00 0.00 33.01 29.89 1wa8 s GLN 41 CO 0.71 -0.97 0.75 -1.58 0.01 0.00 0.00 175.29 174.21 1wa8 s TRP 42 N 1.43 0.19 -0.10 0.91 0.23 -1.25 -4.75 118.94 115.60 1wa8 s TRP 42 Ca 0.10 -0.81 0.14 0.00 -2.03 0.00 0.00 56.10 53.50 1wa8 s TRP 42 Cb -0.18 0.73 0.29 0.00 0.03 0.00 0.00 33.47 34.35 1wa8 s TRP 42 CO -0.20 -1.50 1.14 2.89 0.96 0.00 0.00 176.95 180.24 1wa8 n ARG 43 N -0.53 0.84 0.00 4.98 -4.01 -1.26 -4.92 116.66 111.76 1wa8 n ARG 43 Ca -0.07 -2.33 0.00 0.00 -1.04 0.00 0.00 57.85 54.41 1wa8 n ARG 43 Cb 0.60 -1.02 0.00 0.00 -3.04 0.00 0.00 32.46 29.00 1wa8 n ARG 43 CO 0.00 0.00 0.00 0.41 -3.04 0.00 0.00 177.63 175.00 1wa8 n GLY 44 N -0.65 1.05 0.10 2.89 0.00 -1.26 -4.75 105.19 102.56 1wa8 n GLY 44 Ca 0.11 -0.74 -0.03 0.00 0.00 0.00 0.00 46.02 45.37 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 0.00 -0.28 -0.61 4.61 0.00 -1.98 1.86 119.26 122.86 1wa8 h ALA 45 Ca 0.00 0.01 0.18 0.00 0.00 0.00 0.00 54.91 55.10 1wa8 h ALA 45 Cb 0.00 0.93 -0.02 0.00 0.00 0.00 0.00 17.79 18.70 1wa8 h ALA 45 CO 0.00 -0.35 0.53 0.00 0.00 0.00 0.00 179.25 179.43 1wa8 h ALA 46 N -0.85 2.45 0.18 0.00 0.00 -1.98 0.16 119.26 119.22 1wa8 h ALA 46 Ca 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 46 Cb 0.12 0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1wa8 h ALA 46 CO -0.17 -0.84 -0.08 0.78 0.00 0.00 0.00 179.25 178.93 1wa8 h GLY 47 N 0.00 -0.25 0.54 0.00 0.00 0.11 -1.31 103.07 102.16 1wa8 h GLY 47 Ca 0.29 0.09 0.19 0.00 0.00 0.00 0.00 47.33 47.91 1wa8 h GLY 47 CO -0.00 -0.09 0.54 -0.91 0.00 0.00 0.00 176.54 176.08 1wa8 h THR 48 N -0.51 0.51 0.11 4.70 1.35 0.29 2.18 112.91 121.53 1wa8 h THR 48 Ca -0.02 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.83 1wa8 h THR 48 Cb 0.18 0.60 0.00 0.00 -1.73 0.00 0.00 68.15 67.21 1wa8 h THR 48 CO 0.04 0.00 -0.05 0.00 -0.25 0.00 0.00 175.52 175.26 1wa8 h ALA 49 N 1.54 -0.15 0.26 6.62 0.00 -0.73 -2.20 119.26 124.60 1wa8 h ALA 49 Ca 0.32 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1wa8 h ALA 49 Cb 1.40 0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.25 1wa8 h ALA 49 CO -0.00 -0.30 -0.12 0.00 0.00 0.00 0.00 179.25 178.82 1wa8 h ALA 50 N 0.04 -0.37 -1.00 0.00 0.00 0.28 -1.09 119.26 117.13 1wa8 h ALA 50 Ca -0.01 -0.08 0.36 0.00 0.00 0.00 0.00 54.91 55.18 1wa8 h ALA 50 Cb 0.54 0.13 -0.18 0.00 0.00 0.00 0.00 17.79 18.28 1wa8 h ALA 50 CO 0.02 -0.34 0.34 0.37 0.00 0.00 0.00 179.25 179.64 1wa8 h GLN 51 N -1.01 0.02 -0.18 0.00 -0.00 0.33 1.70 115.11 115.97 1wa8 h GLN 51 Ca -0.04 -0.00 -0.14 0.00 -0.00 0.00 0.00 58.65 58.47 1wa8 h GLN 51 Cb 0.26 -0.00 0.00 0.00 0.00 0.00 0.00 27.48 27.74 1wa8 h GLN 51 CO 0.06 0.01 -0.44 0.00 0.00 0.00 0.00 178.83 178.46 1wa8 h ALA 52 N 1.99 0.30 0.73 3.38 0.00 -1.45 -1.09 119.26 123.10 1wa8 h ALA 52 Ca 0.74 -0.47 -0.03 0.00 0.00 0.00 0.00 54.91 55.15 1wa8 h ALA 52 Cb 1.82 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.56 1wa8 h ALA 52 CO -0.82 0.43 -0.48 0.00 0.00 0.00 0.00 179.25 178.37 1wa8 h ALA 53 N 0.58 -1.21 -0.89 0.00 0.00 0.35 0.13 119.26 118.22 1wa8 h ALA 53 Ca -0.00 -0.23 0.13 0.00 0.00 0.00 0.00 54.91 54.81 1wa8 h ALA 53 Cb 1.05 0.61 -0.07 0.00 0.00 0.00 0.00 17.79 19.38 1wa8 h ALA 53 CO 0.10 -1.20 0.57 -0.24 0.00 0.00 0.00 179.25 178.48 1wa8 h VAL 54 N -1.14 0.86 0.28 0.00 3.04 0.20 0.47 116.25 119.96 1wa8 h VAL 54 Ca -0.09 -0.25 -0.00 0.00 -1.01 0.00 0.00 66.70 65.34 1wa8 h VAL 54 Cb 0.93 0.06 -0.01 0.00 -2.01 0.00 0.00 31.29 30.26 1wa8 h VAL 54 CO 0.07 0.13 -0.24 0.58 -1.01 0.00 0.00 177.57 177.11 1wa8 h VAL 55 N 0.74 0.50 -0.02 1.51 2.07 -0.43 0.90 116.25 121.51 1wa8 h VAL 55 Ca 0.44 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.96 1wa8 h VAL 55 Cb 0.65 0.50 -0.00 0.00 -1.52 0.00 0.00 31.29 30.91 1wa8 h VAL 55 CO -0.20 0.00 0.01 0.03 0.02 0.00 0.00 177.57 177.43 1wa8 h ARG 56 N -0.53 0.03 -0.90 1.57 -0.00 0.54 -2.02 114.38 113.06 1wa8 h ARG 56 Ca -0.01 -0.00 0.08 0.00 -0.50 0.00 0.00 59.98 59.54 1wa8 h ARG 56 Cb 0.48 -0.00 -0.06 0.00 0.00 0.00 0.00 29.97 30.38 1wa8 h ARG 56 CO -0.03 0.17 0.58 0.35 0.00 0.00 0.00 179.97 181.05 1wa8 h PHE 57 N -0.12 1.01 0.57 3.04 3.57 0.08 -1.36 116.94 123.72 1wa8 h PHE 57 Ca 0.01 0.03 -0.03 0.00 3.53 0.00 0.00 57.97 61.51 1wa8 h PHE 57 Cb 0.15 -0.33 0.01 0.00 2.79 0.00 0.00 35.95 38.57 1wa8 h PHE 57 CO -0.02 0.49 -0.27 1.96 -2.23 0.00 0.00 178.31 178.23 1wa8 h GLN 58 N 0.96 -0.74 -0.61 1.11 1.08 0.11 0.30 115.11 117.32 1wa8 h GLN 58 Ca 0.41 0.05 0.16 0.00 -1.45 0.00 0.00 58.65 57.82 1wa8 h GLN 58 Cb 0.32 0.17 -0.03 0.00 -0.05 0.00 0.00 27.48 27.88 1wa8 h GLN 58 CO -0.17 -0.48 0.43 0.93 -0.95 0.00 0.00 178.83 178.60 1wa8 h GLU 59 N -0.80 0.10 0.00 1.46 4.39 -0.89 0.51 114.58 119.36 1wa8 h GLU 59 Ca -0.08 -0.01 -0.19 0.00 0.34 0.00 0.00 59.36 59.43 1wa8 h GLU 59 Cb 0.60 -0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 29.20 1wa8 h GLU 59 CO 0.13 0.07 -0.90 0.00 -1.16 0.00 0.00 179.01 177.14 1wa8 h ALA 60 N 1.70 0.51 -0.89 3.43 0.00 -0.63 -3.15 119.26 120.23 1wa8 h ALA 60 Ca 0.29 -0.81 0.10 0.00 0.00 0.00 0.00 54.91 54.49 1wa8 h ALA 60 Cb 1.02 -0.13 -0.06 0.00 0.00 0.00 0.00 17.79 18.62 1wa8 h ALA 60 CO -0.03 1.10 0.58 0.00 0.00 0.00 0.00 179.25 180.89 1wa8 h ALA 61 N 1.08 1.64 -0.37 0.00 0.00 0.38 0.13 119.26 122.13 1wa8 h ALA 61 Ca -0.02 -0.00 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 1wa8 h ALA 61 Cb 1.59 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 19.16 1wa8 h ALA 61 CO 0.12 0.18 0.00 -0.91 0.00 0.00 0.00 179.25 178.64 1wa8 h ASN 62 N 0.88 0.64 -0.32 0.00 -0.26 -1.45 0.33 115.58 115.39 1wa8 h ASN 62 Ca 0.41 -0.30 -0.01 0.00 -0.56 0.00 0.00 56.30 55.84 1wa8 h ASN 62 Cb 0.42 -0.17 -0.02 0.00 -1.06 0.00 0.00 38.32 37.49 1wa8 h ASN 62 CO -0.18 0.79 0.19 0.11 -1.06 0.00 0.00 177.43 177.28 1wa8 h LYS 63 N 0.47 0.47 0.02 0.81 1.79 -1.07 0.42 116.57 119.48 1wa8 h LYS 63 Ca 0.11 -0.04 -0.25 0.00 -2.18 0.00 0.00 60.65 58.29 1wa8 h LYS 63 Cb 0.46 -0.10 0.02 0.00 -1.58 0.00 0.00 32.23 31.03 1wa8 h LYS 63 CO 0.02 0.35 -0.98 1.96 -1.08 0.00 0.00 179.45 179.72 1wa8 h GLN 64 N 0.48 0.63 -0.29 3.15 1.08 -0.32 -1.75 115.11 118.09 1wa8 h GLN 64 Ca 0.12 -0.70 0.01 0.00 -1.45 0.00 0.00 58.65 56.63 1wa8 h GLN 64 Cb 0.02 0.21 -0.02 0.00 -0.05 0.00 0.00 27.48 27.64 1wa8 h GLN 64 CO -0.02 1.29 0.16 0.87 -0.95 0.00 0.00 178.83 180.18 1wa8 h LYS 65 N 0.26 0.33 0.50 1.46 6.56 0.38 0.52 116.57 126.57 1wa8 h LYS 65 Ca -0.13 -0.02 -0.02 0.00 -1.06 0.00 0.00 60.65 59.42 1wa8 h LYS 65 Cb 1.66 -0.07 0.00 0.00 -0.57 0.00 0.00 32.23 33.25 1wa8 h LYS 65 CO 0.19 0.22 -0.24 0.37 -2.06 0.00 0.00 179.45 177.93 1wa8 h GLN 66 N 0.34 -0.64 -0.23 3.15 -0.00 -1.00 0.14 115.11 116.86 1wa8 h GLN 66 Ca 0.11 0.04 0.07 0.00 -0.00 0.00 0.00 58.65 58.87 1wa8 h GLN 66 Cb 0.00 0.15 -0.01 0.00 0.00 0.00 0.00 27.48 27.62 1wa8 h GLN 66 CO -0.06 -0.36 0.21 1.49 0.00 0.00 0.00 178.83 180.11 1wa8 h GLU 67 N -0.82 0.00 0.15 1.69 4.22 -1.16 1.33 114.58 119.99 1wa8 h GLU 67 Ca -0.07 0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.36 1wa8 h GLU 67 Cb 0.58 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.83 1wa8 h GLU 67 CO 0.11 0.00 -0.07 -0.07 -2.18 0.00 0.00 179.01 176.80 1wa8 h LEU 68 N 0.00 -0.18 -0.10 1.64 3.38 0.52 -2.19 115.31 118.39 1wa8 h LEU 68 Ca 0.11 -0.35 -0.01 0.00 0.09 0.00 0.00 57.88 57.72 1wa8 h LEU 68 Cb 0.53 0.05 -0.00 0.00 0.09 0.00 0.00 40.66 41.32 1wa8 h LEU 68 CO -0.00 0.40 0.03 -0.78 0.09 0.00 0.00 178.44 178.17 1wa8 h ASP 69 N -0.90 0.14 -0.69 -0.43 3.58 0.12 0.86 116.42 119.11 1wa8 h ASP 69 Ca -0.02 -0.21 0.15 0.00 0.42 0.00 0.00 57.03 57.36 1wa8 h ASP 69 Cb 0.51 -0.04 -0.11 0.00 1.72 0.00 0.00 39.33 41.42 1wa8 h ASP 69 CO 0.03 0.32 0.13 1.05 -2.88 0.00 0.00 179.24 177.89 1wa8 h GLU 70 N -0.04 0.22 0.15 0.28 4.11 0.16 2.46 114.58 121.93 1wa8 h GLU 70 Ca 0.03 -0.01 -0.01 0.00 0.07 0.00 0.00 59.36 59.44 1wa8 h GLU 70 Cb 0.23 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.43 1wa8 h GLU 70 CO -0.00 0.15 -0.07 0.82 0.07 0.00 0.00 179.01 179.97 1wa8 h ILE 71 N 0.23 0.82 0.00 -1.06 2.04 -1.16 0.15 117.51 118.53 1wa8 h ILE 71 Ca 0.38 -1.17 0.00 0.00 1.00 0.00 0.00 64.86 65.07 1wa8 h ILE 71 Cb 0.64 1.40 0.00 0.00 -0.74 0.00 0.00 36.82 38.12 1wa8 h ILE 71 CO -0.51 0.22 0.14 0.77 0.00 0.00 0.00 178.15 178.77 1wa8 h SER 72 N -0.89 0.00 0.28 1.72 4.64 0.14 0.14 113.55 119.58 1wa8 h SER 72 Ca -0.02 0.00 -0.33 0.00 -0.47 0.00 0.00 61.79 60.97 1wa8 h SER 72 Cb 0.52 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.56 1wa8 h SER 72 CO 0.03 0.00 -1.95 0.41 -0.87 0.00 0.00 176.83 174.45 1wa8 n THR 73 N -2.84 1.62 -0.11 2.95 -1.04 0.82 -3.76 114.28 111.92 1wa8 n THR 73 Ca -0.02 -0.75 -0.08 0.00 -2.04 0.00 0.00 64.05 61.16 1wa8 n THR 73 Cb 0.19 -1.19 -0.02 0.00 -1.82 0.00 0.00 70.33 67.50 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 0.02 -1.09 -0.36 8.00 2.35 0.22 0.50 115.58 125.22 1wa8 h ASN 74 Ca -0.39 0.19 0.02 0.00 -0.55 0.00 0.00 56.30 55.57 1wa8 h ASN 74 Cb 2.05 0.51 -0.02 0.00 0.05 0.00 0.00 38.32 40.90 1wa8 h ASN 74 CO 0.06 -0.32 0.21 0.40 -1.65 0.00 0.00 177.43 176.13 1wa8 h ILE 75 N -0.26 1.04 -0.87 2.81 5.03 -1.71 0.22 117.51 123.76 1wa8 h ILE 75 Ca 0.17 -0.15 0.15 0.00 -0.12 0.00 0.00 64.86 64.91 1wa8 h ILE 75 Cb 0.54 0.57 -0.09 0.00 -3.03 0.00 0.00 36.82 34.80 1wa8 h ILE 75 CO -0.53 0.08 0.46 0.03 -0.68 0.00 0.00 178.15 177.51 1wa8 h ARG 76 N 0.43 0.63 0.00 2.37 3.08 -1.06 0.61 114.38 120.44 1wa8 h ARG 76 Ca 0.14 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.16 1wa8 h ARG 76 Cb 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 29.97 29.91 1wa8 h ARG 76 CO -0.07 0.42 0.00 1.96 -1.07 0.00 0.00 179.97 181.21 1wa8 h GLN 77 N 0.65 0.00 0.00 0.04 1.08 0.76 -3.06 115.11 114.59 1wa8 h GLN 77 Ca 0.47 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.66 1wa8 h GLN 77 Cb 0.66 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.09 1wa8 h GLN 77 CO -0.36 0.00 -0.06 0.00 -0.95 0.00 0.00 178.83 177.46 1wa8 h ALA 78 N 2.33 1.37 0.00 3.87 0.00 0.35 -3.45 119.26 123.73 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 0.77 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.55 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 -0.98 1.72 3.46 0.00 0.00 -1.14 -4.98 105.19 103.28 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 4.67 0.00 1.61 1.01 -1.21 -4.54 120.40 119.93 1wa8 s VAL 80 Ca 0.00 -1.60 0.00 0.00 0.00 0.00 0.00 61.98 60.38 1wa8 s VAL 80 Cb 0.00 -4.83 0.00 0.00 0.00 0.00 0.00 36.38 31.55 1wa8 s VAL 80 CO 0.00 -1.57 0.34 0.00 0.00 0.00 0.00 175.10 173.87 1wa8 n GLN 81 N 6.72 0.16 -3.63 2.72 10.64 -1.26 -4.71 117.38 128.02 1wa8 n GLN 81 Ca 0.26 -0.39 -0.12 0.00 -1.83 0.00 0.00 57.00 54.93 1wa8 n GLN 81 Cb 0.49 -0.64 -0.11 0.00 -0.86 0.00 0.00 30.24 29.11 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 -0.58 -0.00 2.61 1.13 -1.26 -4.99 117.35 114.15 1wa8 s TYR 82 Ca 0.00 1.13 0.00 0.00 -1.41 0.00 0.00 57.07 56.79 1wa8 s TYR 82 Cb 0.00 0.08 0.00 0.00 -1.10 0.00 0.00 41.96 40.94 1wa8 s TYR 82 CO 0.00 -0.44 0.60 -1.13 -2.51 0.00 0.00 175.55 172.07 1wa8 n SER 83 N 5.37 0.07 0.24 -0.18 3.41 -1.26 -4.01 113.62 117.26 1wa8 n SER 83 Ca -0.07 -1.20 0.13 0.00 -0.26 0.00 0.00 58.87 57.47 1wa8 n SER 83 Cb 0.50 -0.04 0.70 0.00 -0.26 0.00 0.00 64.21 65.11 1wa8 n SER 83 CO 0.00 0.00 0.00 0.03 -0.16 0.00 0.00 175.04 174.91 1wa8 h ARG 84 N 0.00 0.00 -2.27 4.33 3.08 -1.98 -2.56 114.38 114.98 1wa8 h ARG 84 Ca 0.00 0.00 -0.54 0.00 0.07 0.00 0.00 59.98 59.51 1wa8 h ARG 84 Cb 1.05 0.00 -0.13 0.00 0.08 0.00 0.00 29.97 30.97 1wa8 h ARG 84 CO 0.00 0.00 1.17 0.00 -1.07 0.00 0.00 179.97 180.07 1wa8 n ALA 85 N -1.80 6.64 -2.09 0.04 0.00 -1.26 -4.41 120.51 117.64 1wa8 n ALA 85 Ca -0.02 -3.23 -0.25 0.00 0.00 0.00 0.00 53.44 49.95 1wa8 n ALA 85 Cb 0.22 -2.46 0.02 0.00 0.00 0.00 0.00 19.45 17.23 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 1.58 4.93 -0.33 0.00 -0.08 -0.97 -4.80 116.55 116.87 1wa8 n ASP 86 Ca 0.55 -3.75 0.29 0.00 -1.51 0.00 0.00 54.79 50.37 1wa8 n ASP 86 Cb 0.49 -0.37 0.63 0.00 2.34 0.00 0.00 41.12 44.20 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.08 0.12 0.00 0.00 177.20 177.24 1wa8 h GLU 87 N 2.25 0.19 -0.72 -0.67 4.57 -1.89 0.71 114.58 119.02 1wa8 h GLU 87 Ca 0.36 -0.01 -0.02 0.00 -1.18 0.00 0.00 59.36 58.51 1wa8 h GLU 87 Cb 1.43 -0.04 -0.03 0.00 -0.16 0.00 0.00 28.75 29.94 1wa8 h GLU 87 CO 0.78 0.13 0.36 0.93 -1.18 0.00 0.00 179.01 180.03 1wa8 h GLU 88 N 0.20 1.03 -0.87 1.92 5.08 -1.97 -1.36 114.58 118.60 1wa8 h GLU 88 Ca 0.60 -0.14 -0.12 0.00 -1.00 0.00 0.00 59.36 58.70 1wa8 h GLU 88 Cb 1.93 -0.19 -0.07 0.00 0.50 0.00 0.00 28.75 30.92 1wa8 h GLU 88 CO -0.18 0.80 0.15 1.04 -1.00 0.00 0.00 179.01 179.81 1wa8 n GLN 89 N -4.43 2.48 0.25 2.33 3.00 0.24 -4.33 117.38 116.91 1wa8 n GLN 89 Ca 0.06 -1.64 0.18 0.00 -0.01 0.00 0.00 57.00 55.59 1wa8 n GLN 89 Cb 0.12 -1.79 0.85 0.00 0.00 0.00 0.00 30.24 29.43 1wa8 n GLN 89 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 177.06 176.50 1wa8 h GLN 90 N 1.44 0.00 -0.49 -1.09 -0.00 -0.64 1.35 115.11 115.69 1wa8 h GLN 90 Ca 0.14 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.79 1wa8 h GLN 90 Cb 1.59 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 29.07 1wa8 h GLN 90 CO 0.40 0.00 0.00 0.00 -0.00 0.00 0.00 178.83 179.23 1wa8 n GLN 91 N -3.34 2.52 -0.99 0.06 -0.00 -1.26 -4.26 117.38 110.10 1wa8 n GLN 91 Ca 0.01 -2.32 -0.21 0.00 -0.00 0.00 0.00 57.00 54.48 1wa8 n GLN 91 Cb 0.38 -1.52 0.09 0.00 -0.00 0.00 0.00 30.24 29.19 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 1.46 5.22 -0.78 2.61 0.00 0.46 -4.75 120.51 124.73 1wa8 n ALA 92 Ca 0.21 -2.29 -0.22 0.00 0.00 0.00 0.00 53.44 51.14 1wa8 n ALA 92 Cb 0.59 -1.44 -0.03 0.00 0.00 0.00 0.00 19.45 18.57 1wa8 n ALA 92 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.50 178.97 1wa8 n LEU 93 N -0.45 5.17 -1.23 0.00 -0.00 -1.26 -4.41 117.00 114.82 1wa8 n LEU 93 Ca 0.44 -2.97 0.03 0.00 -0.00 0.00 0.00 56.01 53.51 1wa8 n LEU 93 Cb 0.97 -1.12 0.20 0.00 -0.00 0.00 0.00 43.42 43.47 1wa8 n LEU 93 CO 0.51 0.79 0.58 -0.24 -0.00 0.00 0.00 177.39 179.03 1wa8 n SER 94 N 3.99 3.42 -0.03 1.45 2.88 -1.26 -3.92 113.62 120.16 1wa8 n SER 94 Ca 0.46 -2.49 -0.21 0.00 -1.33 0.00 0.00 58.87 55.30 1wa8 n SER 94 Cb 0.18 -0.60 -0.13 0.00 -0.75 0.00 0.00 64.21 62.91 1wa8 n SER 94 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1wa8 h SER 95 N 1.98 0.27 0.22 -3.46 0.87 -2.01 -3.39 113.55 108.02 1wa8 h SER 95 Ca 0.01 -0.78 -0.01 0.00 -1.23 0.00 0.00 61.79 59.78 1wa8 h SER 95 Cb 1.29 -0.09 0.00 0.00 -0.44 0.00 0.00 62.40 63.16 1wa8 h SER 95 CO 0.27 1.66 -0.10 -0.61 -0.53 0.00 0.00 176.83 177.51 1wa8 h GLN 96 N -0.40 -0.28 -6.07 2.24 4.15 -1.97 -3.43 115.11 109.35 1wa8 h GLN 96 Ca -0.36 0.02 -0.77 0.00 0.77 0.00 0.00 58.65 58.31 1wa8 h GLN 96 Cb 1.70 0.06 0.00 0.00 0.21 0.00 0.00 27.48 29.46 1wa8 h GLN 96 CO -0.02 0.09 0.99 -0.12 -1.93 0.00 0.00 178.83 177.84 1wa8 n MET 97 N -5.02 0.68 -0.45 1.69 1.56 -1.26 -4.87 117.12 109.46 1wa8 n MET 97 Ca -0.09 0.24 0.00 0.00 -0.27 0.00 0.00 57.70 57.58 1wa8 n MET 97 Cb 0.26 -1.91 0.00 0.00 2.15 0.00 0.00 33.22 33.72 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 4.99 3.73 0.58 -5.12 0.00 -1.26 -4.98 105.19 103.12 1wa8 n GLY 98 Ca 0.34 -1.15 0.07 0.00 0.00 0.00 0.00 46.02 45.28 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01