#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 -4.30 0.00 0.00 -1.26 -4.75 120.64 110.33 1wa8 n GLU 2 Ca 0.00 0.68 -0.29 0.00 0.00 0.00 0.00 57.16 57.56 1wa8 n GLU 2 Cb 0.00 -1.22 -0.05 0.00 0.00 0.00 0.00 31.44 30.17 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.13 175.49 1wa8 s MET 3 N -1.87 2.21 -0.08 5.31 -1.94 -1.26 -5.05 119.30 116.62 1wa8 s MET 3 Ca 0.00 -2.13 0.19 0.00 -1.71 0.00 0.00 55.69 52.04 1wa8 s MET 3 Cb 0.00 -1.84 -0.29 0.00 2.01 0.00 0.00 34.83 34.71 1wa8 s MET 3 CO 0.00 -0.39 0.32 0.36 -0.01 0.00 0.00 175.02 175.30 1wa8 n LYS 4 N -1.43 0.71 -0.00 2.03 2.85 -1.26 -4.34 118.16 116.72 1wa8 n LYS 4 Ca -0.08 -0.13 0.08 0.00 -1.05 0.00 0.00 58.31 57.13 1wa8 n LYS 4 Cb 0.65 -1.49 -0.11 0.00 -0.65 0.00 0.00 35.03 33.43 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 -2.38 0.00 -1.32 0.58 -2.24 -1.26 -4.68 114.28 102.98 1wa8 n THR 5 Ca -0.13 -0.26 -0.42 0.00 -2.27 0.00 0.00 64.05 60.96 1wa8 n THR 5 Cb 0.74 0.52 -0.00 0.00 -2.10 0.00 0.00 70.33 69.48 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 -1.77 -2.64 -0.09 3.42 9.92 -1.26 -4.62 116.55 119.50 1wa8 n ASP 6 Ca -0.00 0.84 -0.08 0.00 -0.53 0.00 0.00 54.79 55.01 1wa8 n ASP 6 Cb 0.36 -0.90 0.07 0.00 -0.64 0.00 0.00 41.12 40.01 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 0.39 0.84 -0.17 2.24 0.00 -1.93 0.23 119.26 120.87 1wa8 h ALA 7 Ca -0.37 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.14 1wa8 h ALA 7 Cb 1.44 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 19.08 1wa8 h ALA 7 CO 0.48 0.64 0.03 0.00 0.00 0.00 0.00 179.25 180.40 1wa8 h ALA 8 N 1.04 0.22 -0.38 0.00 0.00 -1.88 0.20 119.26 118.46 1wa8 h ALA 8 Ca 0.09 -0.16 -0.08 0.00 0.00 0.00 0.00 54.91 54.76 1wa8 h ALA 8 Cb 0.76 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.47 1wa8 h ALA 8 CO 0.06 -0.12 -0.09 0.00 0.00 0.00 0.00 179.25 179.11 1wa8 h THR 9 N 0.07 1.24 0.40 0.00 1.03 -1.82 0.12 112.91 113.94 1wa8 h THR 9 Ca 0.05 -1.06 -0.02 0.00 -0.01 0.00 0.00 66.41 65.37 1wa8 h THR 9 Cb 0.30 1.05 0.00 0.00 -1.07 0.00 0.00 68.15 68.43 1wa8 h THR 9 CO 0.00 0.36 -0.19 -0.07 -0.01 0.00 0.00 175.52 175.61 1wa8 h LEU 10 N 0.60 -0.45 -1.43 0.00 3.38 -0.29 -0.75 115.31 116.37 1wa8 h LEU 10 Ca 0.11 -0.11 0.06 0.00 0.09 0.00 0.00 57.88 58.03 1wa8 h LEU 10 Cb 0.51 0.12 -0.04 0.00 0.09 0.00 0.00 40.66 41.34 1wa8 h LEU 10 CO 0.03 -0.12 0.44 0.00 0.09 0.00 0.00 178.44 178.88 1wa8 h ALA 11 N -0.37 1.73 -0.78 1.53 0.00 -0.52 2.69 119.26 123.54 1wa8 h ALA 11 Ca -0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.79 1wa8 h ALA 11 Cb 0.54 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.11 1wa8 h ALA 11 CO 0.09 0.17 0.33 1.96 0.00 0.00 0.00 179.25 181.79 1wa8 h GLN 12 N 0.70 1.16 0.05 0.00 4.20 -0.55 0.83 115.11 121.50 1wa8 h GLN 12 Ca 0.29 -0.20 -0.30 0.00 0.06 0.00 0.00 58.65 58.50 1wa8 h GLN 12 Cb 0.23 -0.19 -0.03 0.00 0.30 0.00 0.00 27.48 27.79 1wa8 h GLN 12 CO -0.09 0.92 -1.62 0.93 -0.67 0.00 0.00 178.83 178.31 1wa8 h GLU 13 N 1.13 0.11 0.02 1.46 4.39 0.48 -3.32 114.58 118.84 1wa8 h GLU 13 Ca 0.26 -0.19 -0.00 0.00 0.34 0.00 0.00 59.36 59.78 1wa8 h GLU 13 Cb 0.19 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 28.91 1wa8 h GLU 13 CO -0.02 0.84 -0.01 0.00 -1.16 0.00 0.00 179.01 178.65 1wa8 h ALA 14 N 0.72 -0.02 -1.05 3.43 0.00 0.48 -2.35 119.26 120.47 1wa8 h ALA 14 Ca -0.26 -0.20 0.30 0.00 0.00 0.00 0.00 54.91 54.75 1wa8 h ALA 14 Cb 1.99 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 19.74 1wa8 h ALA 14 CO 0.11 -0.31 0.76 0.78 0.00 0.00 0.00 179.25 180.59 1wa8 h GLY 15 N -0.43 0.01 1.96 0.00 0.00 0.54 1.41 103.07 106.56 1wa8 h GLY 15 Ca -0.00 -0.00 -0.21 0.00 0.00 0.00 0.00 47.33 47.12 1wa8 h GLY 15 CO 0.00 -0.00 -0.98 -0.57 0.00 0.00 0.00 176.54 174.99 1wa8 h ASN 16 N 0.00 0.05 0.10 0.19 -1.24 -1.60 -3.30 115.58 109.79 1wa8 h ASN 16 Ca 0.50 -0.05 -0.01 0.00 0.71 0.00 0.00 56.30 57.46 1wa8 h ASN 16 Cb 2.00 -0.02 0.00 0.00 0.73 0.00 0.00 38.32 41.04 1wa8 h ASN 16 CO -0.01 1.00 -0.05 0.15 -1.29 0.00 0.00 177.43 177.23 1wa8 h PHE 17 N 0.01 -0.13 -0.93 0.67 3.57 0.22 -3.23 116.94 117.12 1wa8 h PHE 17 Ca -0.02 -0.00 0.39 0.00 3.53 0.00 0.00 57.97 61.86 1wa8 h PHE 17 Cb 1.72 0.04 -0.17 0.00 2.79 0.00 0.00 35.95 40.34 1wa8 h PHE 17 CO 0.01 0.33 0.50 0.39 -2.23 0.00 0.00 178.31 177.31 1wa8 n GLU 18 N -4.84 -0.06 -0.21 1.11 1.02 0.13 0.30 120.64 118.10 1wa8 n GLU 18 Ca -0.07 1.27 -0.08 0.00 -0.02 0.00 0.00 57.16 58.27 1wa8 n GLU 18 Cb 0.26 -2.29 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 0.91 -0.12 3.49 2.43 -1.63 -1.34 114.38 118.11 1wa8 h ARG 19 Ca 0.79 -0.21 -0.01 0.00 -0.81 0.00 0.00 59.98 59.74 1wa8 h ARG 19 Cb 2.08 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 31.50 1wa8 h ARG 19 CO -0.71 0.83 0.04 0.82 -1.51 0.00 0.00 179.97 179.44 1wa8 h ILE 20 N 0.82 1.18 -0.72 1.20 2.04 0.45 0.06 117.51 122.54 1wa8 h ILE 20 Ca 0.18 -0.55 0.12 0.00 1.00 0.00 0.00 64.86 65.62 1wa8 h ILE 20 Cb 0.31 1.32 -0.08 0.00 -0.74 0.00 0.00 36.82 37.62 1wa8 h ILE 20 CO -0.00 0.16 0.31 0.77 0.00 0.00 0.00 178.15 179.39 1wa8 h SER 21 N 0.01 0.35 0.49 1.72 4.64 -0.70 0.65 113.55 120.70 1wa8 h SER 21 Ca 0.04 0.09 -0.02 0.00 -0.47 0.00 0.00 61.79 61.42 1wa8 h SER 21 Cb 0.22 0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.35 1wa8 h SER 21 CO -0.00 0.17 -0.23 1.23 -0.87 0.00 0.00 176.83 177.13 1wa8 h GLY 22 N 0.50 -0.68 0.44 -0.77 0.00 -0.96 -1.34 103.07 100.26 1wa8 h GLY 22 Ca 0.37 0.25 0.13 0.00 0.00 0.00 0.00 47.33 48.08 1wa8 h GLY 22 CO -0.34 -0.25 0.63 -1.80 0.00 0.00 0.00 176.54 174.79 1wa8 h ASP 23 N -0.86 0.92 -0.82 0.19 3.58 -0.47 0.88 116.42 119.83 1wa8 h ASP 23 Ca -0.07 0.05 0.03 0.00 0.42 0.00 0.00 57.03 57.46 1wa8 h ASP 23 Cb 0.58 -0.13 -0.05 0.00 1.72 0.00 0.00 39.33 41.46 1wa8 h ASP 23 CO 0.11 0.47 0.53 -0.07 -2.88 0.00 0.00 179.24 177.41 1wa8 h LEU 24 N 0.98 0.90 -0.25 2.28 3.38 0.48 0.20 115.31 123.27 1wa8 h LEU 24 Ca 0.50 -0.01 -0.21 0.00 0.09 0.00 0.00 57.88 58.25 1wa8 h LEU 24 Cb 0.52 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 41.07 1wa8 h LEU 24 CO -0.28 0.63 -0.76 0.50 0.09 0.00 0.00 178.44 178.63 1wa8 h LYS 25 N 1.06 0.67 -0.56 1.13 3.64 0.45 -1.44 116.57 121.52 1wa8 h LYS 25 Ca 0.32 -0.54 0.03 0.00 -1.27 0.00 0.00 60.65 59.19 1wa8 h LYS 25 Cb -0.03 0.11 -0.04 0.00 -0.41 0.00 0.00 32.23 31.86 1wa8 h LYS 25 CO -0.10 1.16 0.33 1.15 -2.27 0.00 0.00 179.45 179.72 1wa8 h THR 26 N 0.46 1.05 0.02 1.00 2.02 0.15 0.33 112.91 117.93 1wa8 h THR 26 Ca -0.04 -0.23 -0.00 0.00 0.77 0.00 0.00 66.41 66.91 1wa8 h THR 26 Cb 1.37 0.34 0.00 0.00 -1.74 0.00 0.00 68.15 68.11 1wa8 h THR 26 CO 0.15 0.12 -0.01 1.56 0.37 0.00 0.00 175.52 177.71 1wa8 h GLN 27 N 0.66 -0.02 -0.58 6.66 1.08 -0.62 -0.99 115.11 121.29 1wa8 h GLN 27 Ca 0.23 0.00 0.10 0.00 -1.45 0.00 0.00 58.65 57.53 1wa8 h GLN 27 Cb 0.03 0.01 -0.08 0.00 -0.05 0.00 0.00 27.48 27.39 1wa8 h GLN 27 CO -0.10 0.41 0.17 0.82 -0.95 0.00 0.00 178.83 179.17 1wa8 h ILE 28 N -0.46 0.71 -0.81 2.54 2.04 -1.02 0.12 117.51 120.63 1wa8 h ILE 28 Ca -0.00 -0.11 -0.01 0.00 1.00 0.00 0.00 64.86 65.74 1wa8 h ILE 28 Cb 0.44 0.37 -0.04 0.00 -0.74 0.00 0.00 36.82 36.85 1wa8 h ILE 28 CO 0.00 0.06 0.46 -0.78 0.00 0.00 0.00 178.15 177.90 1wa8 h ASP 29 N 0.32 1.00 -0.61 1.72 1.82 -0.30 0.21 116.42 120.57 1wa8 h ASP 29 Ca 0.30 -0.08 0.04 0.00 -0.39 0.00 0.00 57.03 56.89 1wa8 h ASP 29 Cb 0.40 -0.25 -0.04 0.00 0.68 0.00 0.00 39.33 40.12 1wa8 h ASP 29 CO -0.34 0.79 0.35 1.56 -1.61 0.00 0.00 179.24 179.99 1wa8 h GLN 30 N 1.12 0.66 0.32 0.28 4.20 0.54 0.11 115.11 122.34 1wa8 h GLN 30 Ca 0.29 -0.04 -0.02 0.00 0.06 0.00 0.00 58.65 58.94 1wa8 h GLN 30 Cb -0.00 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 27.63 1wa8 h GLN 30 CO -0.05 0.44 -0.15 0.28 -0.67 0.00 0.00 178.83 178.67 1wa8 h VAL 31 N 0.68 0.65 -0.89 -0.54 2.07 -0.29 0.59 116.25 118.52 1wa8 h VAL 31 Ca 0.26 -0.63 0.23 0.00 0.82 0.00 0.00 66.70 67.38 1wa8 h VAL 31 Cb 0.09 0.95 -0.13 0.00 -1.52 0.00 0.00 31.29 30.67 1wa8 h VAL 31 CO -0.14 0.11 0.32 -0.33 0.02 0.00 0.00 177.57 177.56 1wa8 h GLU 32 N -0.81 0.29 0.12 1.57 5.08 -0.38 1.94 114.58 122.40 1wa8 h GLU 32 Ca -0.04 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.29 1wa8 h GLU 32 Cb 0.52 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.70 1wa8 h GLU 32 CO 0.07 0.19 -0.06 1.03 -1.00 0.00 0.00 179.01 179.24 1wa8 h SER 33 N 0.30 -0.14 -0.51 1.42 0.87 -0.70 -3.07 113.55 111.71 1wa8 h SER 33 Ca 0.56 -0.42 0.09 0.00 -1.23 0.00 0.00 61.79 60.79 1wa8 h SER 33 Cb 1.11 0.04 -0.07 0.00 -0.44 0.00 0.00 62.40 63.04 1wa8 h SER 33 CO -0.59 0.46 0.10 0.74 -0.53 0.00 0.00 176.83 177.01 1wa8 h THR 34 N -0.85 0.71 -0.79 2.23 2.02 0.15 0.28 112.91 116.66 1wa8 h THR 34 Ca -0.02 -0.08 0.21 0.00 0.77 0.00 0.00 66.41 67.29 1wa8 h THR 34 Cb 0.55 0.45 -0.04 0.00 -1.74 0.00 0.00 68.15 67.37 1wa8 h THR 34 CO 0.03 0.04 0.55 0.00 0.37 0.00 0.00 175.52 176.51 1wa8 h ALA 35 N 1.40 2.54 -0.88 6.16 0.00 0.29 0.36 119.26 129.13 1wa8 h ALA 35 Ca 0.26 -0.01 0.22 0.00 0.00 0.00 0.00 54.91 55.38 1wa8 h ALA 35 Cb 0.35 0.03 -0.13 0.00 0.00 0.00 0.00 17.79 18.04 1wa8 h ALA 35 CO -0.34 -0.77 0.34 0.78 0.00 0.00 0.00 179.25 179.27 1wa8 h GLY 36 N 0.14 1.47 1.90 0.00 0.00 -0.32 0.94 103.07 107.19 1wa8 h GLY 36 Ca 0.39 -0.12 -0.13 0.00 0.00 0.00 0.00 47.33 47.46 1wa8 h GLY 36 CO -0.06 -0.30 -0.59 1.76 0.00 0.00 0.00 176.54 177.35 1wa8 h SER 37 N 0.34 0.11 0.40 0.19 0.02 -1.00 -2.09 113.55 111.51 1wa8 h SER 37 Ca 0.55 -0.06 -0.02 0.00 -0.84 0.00 0.00 61.79 61.42 1wa8 h SER 37 Cb 1.07 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.58 1wa8 h SER 37 CO -0.56 0.68 -0.19 -0.07 -1.14 0.00 0.00 176.83 175.55 1wa8 h LEU 38 N 0.07 -0.45 -1.80 5.07 -0.00 0.67 -1.96 115.31 116.91 1wa8 h LEU 38 Ca -0.01 0.02 0.26 0.00 -0.00 0.00 0.00 57.88 58.15 1wa8 h LEU 38 Cb 1.07 0.12 -0.05 0.00 -0.00 0.00 0.00 40.66 41.79 1wa8 h LEU 38 CO 0.08 -0.16 0.67 0.06 -0.00 0.00 0.00 178.44 179.09 1wa8 h GLN 39 N -0.85 0.14 -0.04 1.13 -0.00 -0.08 2.08 115.11 117.48 1wa8 h GLN 39 Ca -0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 58.65 58.59 1wa8 h GLN 39 Cb 0.41 -0.03 0.00 0.00 -0.00 0.00 0.00 27.48 27.86 1wa8 h GLN 39 CO 0.09 0.09 0.00 0.41 -0.00 0.00 0.00 178.83 179.42 1wa8 n GLY 40 N -1.64 -0.47 2.59 0.06 0.00 -0.79 -4.54 105.19 100.40 1wa8 n GLY 40 Ca 0.21 -0.29 -0.26 0.00 0.00 0.00 0.00 46.02 45.68 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 -1.95 0.21 0.00 1.61 -0.44 0.70 -5.02 119.66 114.77 1wa8 s GLN 41 Ca 0.37 -0.43 -0.28 0.00 -2.50 0.00 0.00 55.36 52.52 1wa8 s GLN 41 Cb 0.18 -1.08 0.09 0.00 -1.64 0.00 0.00 33.01 30.56 1wa8 s GLN 41 CO 0.30 -1.01 0.76 -1.58 0.50 0.00 0.00 175.29 174.26 1wa8 s TRP 42 N 2.16 -0.51 -0.45 1.67 0.23 -1.25 -4.72 118.94 116.07 1wa8 s TRP 42 Ca 0.09 0.61 0.09 0.00 -2.03 0.00 0.00 56.10 54.86 1wa8 s TRP 42 Cb -0.16 0.49 0.38 0.00 0.03 0.00 0.00 33.47 34.21 1wa8 s TRP 42 CO -0.35 -0.62 0.91 0.54 0.96 0.00 0.00 176.95 178.39 1wa8 n ARG 43 N 0.24 2.26 -0.35 4.98 5.12 -1.26 -4.90 116.66 122.75 1wa8 n ARG 43 Ca -0.15 -4.09 0.01 0.00 -1.93 0.00 0.00 57.85 51.69 1wa8 n ARG 43 Cb 0.61 -1.92 -0.01 0.00 -1.16 0.00 0.00 32.46 29.98 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 -0.10 -3.00 5.32 -0.13 0.00 -1.26 -4.76 105.19 101.26 1wa8 n GLY 44 Ca 0.27 -1.25 0.00 0.00 0.00 0.00 0.00 46.02 45.05 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 -1.99 0.00 0.06 4.61 0.00 -1.26 -3.49 120.51 118.44 1wa8 n ALA 45 Ca -0.01 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.61 1wa8 n ALA 45 Cb 0.12 0.00 0.69 0.00 0.00 0.00 0.00 19.45 20.26 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 -0.54 2.37 0.17 0.00 0.00 -1.97 0.32 119.26 119.61 1wa8 h ALA 46 Ca 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1wa8 h ALA 46 Cb 0.00 0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1wa8 h ALA 46 CO 0.00 -0.51 -0.08 0.78 0.00 0.00 0.00 179.25 179.44 1wa8 h GLY 47 N 0.00 -0.24 1.64 0.00 0.00 -1.89 0.28 103.07 102.85 1wa8 h GLY 47 Ca 0.19 0.09 0.05 0.00 0.00 0.00 0.00 47.33 47.66 1wa8 h GLY 47 CO -0.00 -0.09 0.14 -0.91 0.00 0.00 0.00 176.54 175.68 1wa8 h THR 48 N -0.27 0.92 0.02 4.70 1.35 -1.81 1.24 112.91 119.06 1wa8 h THR 48 Ca -0.02 -0.01 -0.00 0.00 -0.55 0.00 0.00 66.41 65.83 1wa8 h THR 48 Cb 0.17 0.89 0.00 0.00 -1.73 0.00 0.00 68.15 67.48 1wa8 h THR 48 CO 0.04 0.00 -0.01 0.00 -0.25 0.00 0.00 175.52 175.31 1wa8 h ALA 49 N 1.90 -0.02 0.13 6.62 0.00 -0.32 -1.06 119.26 126.51 1wa8 h ALA 49 Ca 0.09 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 1wa8 h ALA 49 Cb 0.32 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.12 1wa8 h ALA 49 CO -0.00 -0.34 -0.06 0.00 0.00 0.00 0.00 179.25 178.85 1wa8 h ALA 50 N 0.61 -0.18 -0.69 0.00 0.00 0.53 -1.92 119.26 117.61 1wa8 h ALA 50 Ca -0.00 -0.24 0.11 0.00 0.00 0.00 0.00 54.91 54.78 1wa8 h ALA 50 Cb 0.36 0.07 -0.12 0.00 0.00 0.00 0.00 17.79 18.10 1wa8 h ALA 50 CO 0.00 -0.32 -0.41 0.37 0.00 0.00 0.00 179.25 178.90 1wa8 h GLN 51 N -0.75 -0.15 -0.37 0.00 -0.00 0.14 1.63 115.11 115.62 1wa8 h GLN 51 Ca -0.02 0.01 0.03 0.00 -0.00 0.00 0.00 58.65 58.67 1wa8 h GLN 51 Cb 0.53 0.03 -0.03 0.00 0.00 0.00 0.00 27.48 28.01 1wa8 h GLN 51 CO 0.03 -0.10 0.17 0.00 0.00 0.00 0.00 178.83 178.93 1wa8 h ALA 52 N 0.86 0.45 -0.35 3.38 0.00 -1.25 1.64 119.26 123.99 1wa8 h ALA 52 Ca 0.23 0.02 0.02 0.00 0.00 0.00 0.00 54.91 55.17 1wa8 h ALA 52 Cb 0.56 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 1wa8 h ALA 52 CO -0.76 -0.20 0.24 0.00 0.00 0.00 0.00 179.25 178.52 1wa8 h ALA 53 N 1.20 1.82 0.13 0.00 0.00 0.35 0.97 119.26 123.73 1wa8 h ALA 53 Ca 0.16 -0.02 -0.23 0.00 0.00 0.00 0.00 54.91 54.82 1wa8 h ALA 53 Cb 0.08 -0.12 0.02 0.00 0.00 0.00 0.00 17.79 17.78 1wa8 h ALA 53 CO -0.12 0.14 -0.97 0.28 0.00 0.00 0.00 179.25 178.58 1wa8 h VAL 54 N 0.41 1.41 -0.23 0.00 2.07 0.41 -1.22 116.25 119.10 1wa8 h VAL 54 Ca 0.14 -2.46 -0.01 0.00 0.82 0.00 0.00 66.70 65.18 1wa8 h VAL 54 Cb 0.05 2.97 -0.01 0.00 -1.52 0.00 0.00 31.29 32.78 1wa8 h VAL 54 CO -0.03 0.72 0.10 1.62 0.02 0.00 0.00 177.57 180.00 1wa8 h VAL 55 N -0.11 1.15 -0.41 2.57 3.04 0.32 0.93 116.25 123.74 1wa8 h VAL 55 Ca -0.16 -0.46 -0.03 0.00 -1.01 0.00 0.00 66.70 65.04 1wa8 h VAL 55 Cb 1.72 1.03 -0.02 0.00 -2.01 0.00 0.00 31.29 32.02 1wa8 h VAL 55 CO 0.18 0.15 0.13 0.03 -1.01 0.00 0.00 177.57 177.06 1wa8 h ARG 56 N 0.23 0.64 -0.54 4.17 3.08 0.85 -0.93 114.38 121.88 1wa8 h ARG 56 Ca 0.08 -0.14 -0.09 0.00 0.07 0.00 0.00 59.98 59.90 1wa8 h ARG 56 Cb 0.15 -0.09 -0.02 0.00 0.08 0.00 0.00 29.97 30.09 1wa8 h ARG 56 CO -0.01 0.63 -0.03 0.35 -1.07 0.00 0.00 179.97 179.84 1wa8 h PHE 57 N 0.52 1.07 0.65 3.04 3.57 -1.00 -1.61 116.94 123.19 1wa8 h PHE 57 Ca 0.13 -0.20 -0.03 0.00 3.53 0.00 0.00 57.97 61.41 1wa8 h PHE 57 Cb 0.26 -0.28 0.00 0.00 2.79 0.00 0.00 35.95 38.72 1wa8 h PHE 57 CO 0.01 0.98 -0.34 1.96 -2.23 0.00 0.00 178.31 178.69 1wa8 h GLN 58 N 0.85 -0.88 -0.24 1.11 1.08 0.11 0.55 115.11 117.68 1wa8 h GLN 58 Ca 0.15 0.06 0.07 0.00 -1.45 0.00 0.00 58.65 57.48 1wa8 h GLN 58 Cb 0.57 0.20 -0.01 0.00 -0.05 0.00 0.00 27.48 28.19 1wa8 h GLN 58 CO 0.03 -0.59 0.19 0.93 -0.95 0.00 0.00 178.83 178.45 1wa8 h GLU 59 N -0.92 0.00 0.00 1.46 4.39 -1.16 0.28 114.58 118.63 1wa8 h GLU 59 Ca -0.09 0.00 -0.19 0.00 0.34 0.00 0.00 59.36 59.42 1wa8 h GLU 59 Cb 0.72 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.34 1wa8 h GLU 59 CO 0.13 0.00 -0.93 0.00 -1.16 0.00 0.00 179.01 177.05 1wa8 h ALA 60 N 1.84 0.47 0.44 3.43 0.00 -0.53 -3.22 119.26 121.70 1wa8 h ALA 60 Ca 0.12 -0.84 -0.01 0.00 0.00 0.00 0.00 54.91 54.17 1wa8 h ALA 60 Cb 0.50 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1wa8 h ALA 60 CO -0.00 1.16 -0.34 0.00 0.00 0.00 0.00 179.25 180.06 1wa8 h ALA 61 N 1.07 -0.79 -0.57 0.00 0.00 0.38 -0.99 119.26 118.36 1wa8 h ALA 61 Ca -0.01 -0.14 0.11 0.00 0.00 0.00 0.00 54.91 54.87 1wa8 h ALA 61 Cb 1.64 0.46 -0.11 0.00 0.00 0.00 0.00 17.79 19.78 1wa8 h ALA 61 CO 0.12 -0.97 -0.12 -0.91 0.00 0.00 0.00 179.25 177.37 1wa8 h ASN 62 N -0.78 -0.49 -0.93 0.00 -0.26 -1.56 0.84 115.58 112.40 1wa8 h ASN 62 Ca -0.04 0.17 0.19 0.00 -0.56 0.00 0.00 56.30 56.05 1wa8 h ASN 62 Cb 0.67 0.34 -0.08 0.00 -1.06 0.00 0.00 38.32 38.19 1wa8 h ASN 62 CO -0.00 -0.18 0.60 0.11 -1.06 0.00 0.00 177.43 176.90 1wa8 h LYS 63 N 0.02 0.54 -0.08 0.81 1.79 -1.45 0.16 116.57 118.37 1wa8 h LYS 63 Ca 0.28 -0.03 -0.12 0.00 -2.18 0.00 0.00 60.65 58.59 1wa8 h LYS 63 Cb 0.42 -0.12 0.01 0.00 -1.58 0.00 0.00 32.23 30.96 1wa8 h LYS 63 CO -0.57 0.36 -0.43 1.96 -1.08 0.00 0.00 179.45 179.69 1wa8 h GLN 64 N 0.56 0.43 -0.98 3.15 1.08 0.18 -2.09 115.11 117.44 1wa8 h GLN 64 Ca 0.49 -0.36 0.11 0.00 -1.45 0.00 0.00 58.65 57.45 1wa8 h GLN 64 Cb 1.01 0.08 -0.08 0.00 -0.05 0.00 0.00 27.48 28.43 1wa8 h GLN 64 CO -0.23 1.00 0.61 0.87 -0.95 0.00 0.00 178.83 180.12 1wa8 h LYS 65 N -0.03 0.95 0.29 1.46 6.56 0.20 0.79 116.57 126.79 1wa8 h LYS 65 Ca -0.03 -0.06 -0.01 0.00 -1.06 0.00 0.00 60.65 59.49 1wa8 h LYS 65 Cb 1.09 -0.21 0.00 0.00 -0.57 0.00 0.00 32.23 32.54 1wa8 h LYS 65 CO 0.09 0.63 -0.14 0.37 -2.06 0.00 0.00 179.45 178.33 1wa8 h GLN 66 N 0.97 -0.38 0.00 3.15 -0.00 -0.76 -1.11 115.11 116.98 1wa8 h GLN 66 Ca 0.48 0.03 -0.00 0.00 -0.00 0.00 0.00 58.65 59.15 1wa8 h GLN 66 Cb 0.45 0.09 -0.00 0.00 0.00 0.00 0.00 27.48 28.02 1wa8 h GLN 66 CO -0.26 -0.07 -0.02 0.93 0.00 0.00 0.00 178.83 179.42 1wa8 h GLU 67 N -0.72 0.00 0.48 1.69 4.39 -0.71 0.60 114.58 120.32 1wa8 h GLU 67 Ca -0.04 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.64 1wa8 h GLU 67 Cb 0.49 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.14 1wa8 h GLU 67 CO 0.07 0.02 -0.23 1.25 -1.16 0.00 0.00 179.01 178.95 1wa8 h LEU 68 N 0.00 -0.55 0.35 1.33 5.85 0.85 -1.79 115.31 121.35 1wa8 h LEU 68 Ca -0.00 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.72 1wa8 h LEU 68 Cb 0.04 0.14 0.00 0.00 0.37 0.00 0.00 40.66 41.22 1wa8 h LEU 68 CO 0.00 -0.14 -0.17 -0.78 -0.34 0.00 0.00 178.44 177.02 1wa8 h ASP 69 N -1.15 -0.40 -0.82 1.25 1.82 -0.87 0.63 116.42 116.88 1wa8 h ASP 69 Ca -0.07 -0.05 0.19 0.00 -0.39 0.00 0.00 57.03 56.72 1wa8 h ASP 69 Cb 0.49 0.10 -0.15 0.00 0.68 0.00 0.00 39.33 40.46 1wa8 h ASP 69 CO 0.11 -0.20 -0.02 1.05 -1.61 0.00 0.00 179.24 178.57 1wa8 h GLU 70 N -0.57 0.07 -0.06 0.28 4.11 0.08 2.14 114.58 120.62 1wa8 h GLU 70 Ca -0.05 -0.00 -0.04 0.00 0.07 0.00 0.00 59.36 59.34 1wa8 h GLU 70 Cb 0.42 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.66 1wa8 h GLU 70 CO 0.08 0.05 -0.10 0.82 0.07 0.00 0.00 179.01 179.93 1wa8 h ILE 71 N 0.07 1.40 -0.10 -1.06 2.04 -1.06 0.58 117.51 119.39 1wa8 h ILE 71 Ca 0.46 -1.35 0.03 0.00 1.00 0.00 0.00 64.86 64.99 1wa8 h ILE 71 Cb 0.83 2.15 -0.00 0.00 -0.74 0.00 0.00 36.82 39.05 1wa8 h ILE 71 CO -0.75 0.37 0.10 -1.28 0.00 0.00 0.00 178.15 176.59 1wa8 h SER 72 N -0.29 0.00 0.47 1.72 0.87 0.31 -0.22 113.55 116.40 1wa8 h SER 72 Ca 0.01 0.00 -0.27 0.00 -1.23 0.00 0.00 61.79 60.30 1wa8 h SER 72 Cb 0.65 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 62.56 1wa8 h SER 72 CO 0.02 0.00 -1.73 0.41 -0.53 0.00 0.00 176.83 175.00 1wa8 n THR 73 N -3.96 1.46 0.27 2.23 -1.04 0.70 -3.86 114.28 110.08 1wa8 n THR 73 Ca -0.01 -0.78 0.18 0.00 -2.04 0.00 0.00 64.05 61.41 1wa8 n THR 73 Cb 0.20 -0.88 0.93 0.00 -1.82 0.00 0.00 70.33 68.77 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 0.00 0.16 8.00 2.35 0.20 -1.18 115.58 125.12 1wa8 h ASN 74 Ca -0.29 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.46 1wa8 h ASN 74 Cb 1.93 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.30 1wa8 h ASN 74 CO 0.06 0.00 -0.08 0.40 -1.65 0.00 0.00 177.43 176.17 1wa8 h ILE 75 N 0.00 0.74 -0.49 2.81 1.08 -1.62 -2.94 117.51 117.09 1wa8 h ILE 75 Ca 0.04 -1.15 0.14 0.00 -0.39 0.00 0.00 64.86 63.51 1wa8 h ILE 75 Cb 0.41 1.27 -0.02 0.00 -3.07 0.00 0.00 36.82 35.41 1wa8 h ILE 75 CO -0.00 0.20 0.57 0.03 -0.69 0.00 0.00 178.15 178.26 1wa8 h ARG 76 N -0.92 0.00 0.00 2.37 3.08 -1.40 1.33 114.38 118.84 1wa8 h ARG 76 Ca -0.02 0.00 -0.15 0.00 0.07 0.00 0.00 59.98 59.87 1wa8 h ARG 76 Cb 0.50 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.53 1wa8 h ARG 76 CO 0.04 0.00 -0.73 1.96 -1.07 0.00 0.00 179.97 180.17 1wa8 h GLN 77 N 0.00 0.00 0.00 0.04 1.08 -1.36 -2.98 115.11 111.89 1wa8 h GLN 77 Ca 0.23 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.42 1wa8 h GLN 77 Cb 1.36 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.79 1wa8 h GLN 77 CO -0.00 0.73 -0.06 0.00 -0.95 0.00 0.00 178.83 178.55 1wa8 h ALA 78 N 1.27 1.22 0.00 3.87 0.00 0.19 -3.45 119.26 122.37 1wa8 h ALA 78 Ca -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1wa8 h ALA 78 Cb 1.42 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.20 1wa8 h ALA 78 CO 0.09 0.07 0.00 0.41 0.00 0.00 0.00 179.25 179.82 1wa8 n GLY 79 N -0.79 1.69 3.50 0.00 0.00 -1.13 -5.03 105.19 103.43 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 4.36 0.00 1.61 1.01 -1.23 -4.51 120.40 119.64 1wa8 s VAL 80 Ca 0.00 -1.15 0.00 0.00 0.00 0.00 0.00 61.98 60.83 1wa8 s VAL 80 Cb 0.00 -4.89 0.00 0.00 0.00 0.00 0.00 36.38 31.49 1wa8 s VAL 80 CO 0.00 -1.68 0.46 1.67 0.00 0.00 0.00 175.10 175.54 1wa8 n GLN 81 N 7.60 0.00 -3.05 2.72 7.27 -1.26 -4.50 117.38 126.16 1wa8 n GLN 81 Ca 0.26 -0.45 -0.03 0.00 0.07 0.00 0.00 57.00 56.84 1wa8 n GLN 81 Cb 0.50 -0.45 -0.01 0.00 2.41 0.00 0.00 30.24 32.68 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 0.00 -1.48 0.30 3.69 1.13 -1.26 -4.98 117.35 114.74 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 0.22 0.00 0.00 -1.10 0.00 0.00 41.96 41.08 1wa8 s TYR 82 CO 0.00 -1.19 0.00 0.45 -2.51 0.00 0.00 175.55 172.30 1wa8 n SER 83 N 3.75 -0.43 -0.97 -0.18 2.88 -1.26 -4.70 113.62 112.72 1wa8 n SER 83 Ca 0.15 0.51 0.03 0.00 -1.33 0.00 0.00 58.87 58.23 1wa8 n SER 83 Cb 0.55 0.63 0.16 0.00 -0.75 0.00 0.00 64.21 64.80 1wa8 n SER 83 CO 0.00 0.00 0.00 -1.14 -1.23 0.00 0.00 175.04 172.67 1wa8 n ARG 84 N -3.46 2.42 -0.86 -1.46 0.63 -1.26 -4.59 116.66 108.08 1wa8 n ARG 84 Ca 0.00 -1.25 -0.22 0.00 -0.92 0.00 0.00 57.85 55.46 1wa8 n ARG 84 Cb 0.00 -1.70 -0.05 0.00 0.45 0.00 0.00 32.46 31.17 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1wa8 n ALA 85 N 0.28 5.39 0.00 5.13 0.00 -1.26 -3.05 120.51 127.01 1wa8 n ALA 85 Ca 0.11 -2.17 0.00 0.00 0.00 0.00 0.00 53.44 51.38 1wa8 n ALA 85 Cb 0.56 -2.91 0.00 0.00 0.00 0.00 0.00 19.45 17.10 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 3.66 0.16 -0.78 0.00 9.92 -1.26 -4.80 116.55 123.45 1wa8 n ASP 86 Ca 0.49 0.00 0.10 0.00 -0.53 0.00 0.00 54.79 54.84 1wa8 n ASP 86 Cb 0.28 0.00 0.28 0.00 -0.64 0.00 0.00 41.12 41.04 1wa8 n ASP 86 CO 0.00 0.00 0.00 1.21 0.13 0.00 0.00 177.20 178.54 1wa8 n GLU 87 N -2.26 2.00 -0.34 -1.24 2.13 -1.17 -4.41 120.64 115.35 1wa8 n GLU 87 Ca 0.00 -1.53 0.04 0.00 0.66 0.00 0.00 57.16 56.33 1wa8 n GLU 87 Cb 0.06 -1.40 0.12 0.00 0.27 0.00 0.00 31.44 30.49 1wa8 n GLU 87 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 1wa8 h GLU 88 N 2.82 -0.00 -0.44 5.31 4.22 -1.87 0.17 114.58 124.79 1wa8 h GLU 88 Ca 0.00 0.00 0.04 0.00 0.08 0.00 0.00 59.36 59.48 1wa8 h GLU 88 Cb 0.63 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.82 1wa8 h GLU 88 CO 0.00 -0.00 -0.32 0.37 -2.18 0.00 0.00 179.01 176.88 1wa8 h GLN 89 N -0.00 -0.07 -0.55 1.92 4.15 -1.92 0.57 115.11 119.20 1wa8 h GLN 89 Ca 0.44 0.00 0.11 0.00 0.77 0.00 0.00 58.65 59.97 1wa8 h GLN 89 Cb 0.68 0.02 -0.11 0.00 0.21 0.00 0.00 27.48 28.27 1wa8 h GLN 89 CO -0.97 -0.05 -0.26 0.37 -1.93 0.00 0.00 178.83 175.99 1wa8 h GLN 90 N -0.08 -0.12 -0.48 1.69 4.15 -1.33 0.87 115.11 119.81 1wa8 h GLN 90 Ca 0.07 0.01 0.14 0.00 0.77 0.00 0.00 58.65 59.64 1wa8 h GLN 90 Cb 0.26 0.03 -0.02 0.00 0.21 0.00 0.00 27.48 27.96 1wa8 h GLN 90 CO -0.45 -0.08 0.35 0.37 -1.93 0.00 0.00 178.83 177.08 1wa8 h GLN 91 N -0.13 0.00 -0.85 1.69 -0.00 -0.24 0.39 115.11 115.97 1wa8 h GLN 91 Ca 0.24 -0.00 -0.50 0.00 -0.00 0.00 0.00 58.65 58.39 1wa8 h GLN 91 Cb 0.51 -0.00 -0.27 0.00 0.00 0.00 0.00 27.48 27.72 1wa8 h GLN 91 CO -0.62 0.00 0.46 0.00 0.00 0.00 0.00 178.83 178.66 1wa8 n ALA 92 N -2.63 5.53 -2.80 3.38 0.00 0.29 -4.70 120.51 119.58 1wa8 n ALA 92 Ca 0.09 -3.20 -0.38 0.00 0.00 0.00 0.00 53.44 49.94 1wa8 n ALA 92 Cb 0.56 -1.32 0.00 0.00 0.00 0.00 0.00 19.45 18.69 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 -1.04 6.55 -1.48 0.00 -0.00 0.14 -4.64 117.00 116.53 1wa8 n LEU 93 Ca 0.54 -5.41 0.10 0.00 -0.00 0.00 0.00 56.01 51.24 1wa8 n LEU 93 Cb 1.19 -1.07 0.34 0.00 -0.00 0.00 0.00 43.42 43.88 1wa8 n LEU 93 CO 0.57 2.03 0.80 -0.24 -0.00 0.00 0.00 177.39 180.55 1wa8 n SER 94 N 0.22 4.52 0.11 1.96 2.88 -1.26 -4.41 113.62 117.64 1wa8 n SER 94 Ca 0.40 -2.38 -0.13 0.00 -1.33 0.00 0.00 58.87 55.43 1wa8 n SER 94 Cb 0.30 -0.55 -0.08 0.00 -0.75 0.00 0.00 64.21 63.14 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 3.93 -1.19 0.00 -3.46 0.87 -1.98 -3.34 113.55 108.37 1wa8 h SER 95 Ca 0.00 0.12 -0.16 0.00 -1.23 0.00 0.00 61.79 60.52 1wa8 h SER 95 Cb 1.35 0.43 -0.02 0.00 -0.44 0.00 0.00 62.40 63.71 1wa8 h SER 95 CO 0.18 -0.44 -1.04 -0.61 -0.53 0.00 0.00 176.83 174.40 1wa8 h GLN 96 N -0.61 0.00 -6.21 2.24 4.15 -2.00 -3.46 115.11 109.22 1wa8 h GLN 96 Ca -0.01 0.00 -0.68 0.00 0.77 0.00 0.00 58.65 58.73 1wa8 h GLN 96 Cb 0.59 0.00 0.02 0.00 0.21 0.00 0.00 27.48 28.30 1wa8 h GLN 96 CO -0.19 0.72 1.00 -0.12 -1.93 0.00 0.00 178.83 178.30 1wa8 n MET 97 N -4.49 1.65 0.00 1.69 1.56 -1.25 -4.90 117.12 111.38 1wa8 n MET 97 Ca -0.25 0.61 0.00 0.00 -0.27 0.00 0.00 57.70 57.79 1wa8 n MET 97 Cb 0.56 -2.37 0.00 0.00 2.15 0.00 0.00 33.22 33.56 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 4.30 1.12 0.62 -5.12 0.00 -1.26 -4.64 105.19 100.21 1wa8 n GLY 98 Ca 0.25 0.32 0.08 0.00 0.00 0.00 0.00 46.02 46.66 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65