#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 -2.10 0.00 4.07 -1.26 -4.93 120.64 116.42 1wa8 n GLU 2 Ca 0.00 0.00 -0.40 0.00 -0.06 0.00 0.00 57.16 56.70 1wa8 n GLU 2 Cb 0.00 -0.16 -0.02 0.00 -0.06 0.00 0.00 31.44 31.20 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.33 -0.06 0.00 0.00 177.13 175.74 1wa8 n MET 3 N -3.13 2.56 -0.11 5.31 2.81 -1.26 -4.47 117.12 118.84 1wa8 n MET 3 Ca 0.00 -2.78 -0.12 0.00 -1.81 0.00 0.00 57.70 53.00 1wa8 n MET 3 Cb 0.00 -3.43 -0.15 0.00 -0.71 0.00 0.00 33.22 28.92 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 7.70 0.68 0.00 0.03 2.85 -1.26 -4.39 118.16 123.77 1wa8 n LYS 4 Ca 0.49 0.03 0.06 0.00 -1.05 0.00 0.00 58.31 57.84 1wa8 n LYS 4 Cb 0.44 -1.52 -0.00 0.00 -0.65 0.00 0.00 35.03 33.29 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 -2.86 0.00 -1.28 0.58 -2.24 -1.26 -4.86 114.28 102.37 1wa8 n THR 5 Ca -0.36 -0.36 -0.50 0.00 -2.27 0.00 0.00 64.05 60.57 1wa8 n THR 5 Cb 1.12 1.15 -0.07 0.00 -2.10 0.00 0.00 70.33 70.44 1wa8 n THR 5 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 1wa8 n ASP 6 N -0.20 0.53 -0.17 3.42 3.85 -1.26 -4.46 116.55 118.27 1wa8 n ASP 6 Ca 0.05 0.91 0.29 0.00 -0.71 0.00 0.00 54.79 55.34 1wa8 n ASP 6 Cb 0.28 -0.70 0.68 0.00 -1.35 0.00 0.00 41.12 40.03 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 1wa8 h ALA 7 N 3.22 2.77 -0.83 2.12 0.00 -1.93 1.33 119.26 125.94 1wa8 h ALA 7 Ca -0.37 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.50 1wa8 h ALA 7 Cb 1.08 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.90 1wa8 h ALA 7 CO 0.65 -1.29 0.47 0.00 0.00 0.00 0.00 179.25 179.08 1wa8 h ALA 8 N 1.22 1.07 -0.03 0.00 0.00 -1.85 0.42 119.26 120.09 1wa8 h ALA 8 Ca 0.43 -0.12 -0.21 0.00 0.00 0.00 0.00 54.91 55.02 1wa8 h ALA 8 Cb 2.07 -0.33 0.02 0.00 0.00 0.00 0.00 17.79 19.54 1wa8 h ALA 8 CO -0.00 0.57 -0.80 0.00 0.00 0.00 0.00 179.25 179.01 1wa8 h THR 9 N 1.16 1.34 -0.84 0.00 1.03 0.14 -1.10 112.91 114.64 1wa8 h THR 9 Ca 0.29 -2.11 0.00 0.00 -0.01 0.00 0.00 66.41 64.59 1wa8 h THR 9 Cb 0.02 2.39 -0.04 0.00 -1.07 0.00 0.00 68.15 69.44 1wa8 h THR 9 CO -0.05 0.64 0.52 -0.07 -0.01 0.00 0.00 175.52 176.55 1wa8 h LEU 10 N 0.21 0.99 -0.81 0.00 3.38 -0.96 0.08 115.31 118.19 1wa8 h LEU 10 Ca -0.09 -0.05 -0.12 0.00 0.09 0.00 0.00 57.88 57.71 1wa8 h LEU 10 Cb 1.47 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.95 1wa8 h LEU 10 CO 0.16 0.74 -0.56 0.00 0.09 0.00 0.00 178.44 178.88 1wa8 h ALA 11 N 1.29 0.99 -0.15 1.53 0.00 -0.19 2.21 119.26 124.94 1wa8 h ALA 11 Ca 0.30 -0.51 -0.10 0.00 0.00 0.00 0.00 54.91 54.60 1wa8 h ALA 11 Cb -0.08 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1wa8 h ALA 11 CO -0.06 0.70 -0.36 0.37 0.00 0.00 0.00 179.25 179.90 1wa8 h GLN 12 N 0.00 0.32 0.02 0.00 -0.00 0.16 -1.12 115.11 114.49 1wa8 h GLN 12 Ca -0.01 -0.14 -0.40 0.00 -0.00 0.00 0.00 58.65 58.11 1wa8 h GLN 12 Cb 1.04 -0.01 -0.06 0.00 0.00 0.00 0.00 27.48 28.45 1wa8 h GLN 12 CO 0.07 0.64 -2.37 0.39 0.00 0.00 0.00 178.83 177.57 1wa8 n GLU 13 N -4.07 0.64 -0.19 1.69 -0.58 -0.12 -4.16 120.64 113.86 1wa8 n GLU 13 Ca -0.01 0.22 -0.01 0.00 -0.42 0.00 0.00 57.16 56.94 1wa8 n GLU 13 Cb 0.45 -1.55 0.09 0.00 -0.57 0.00 0.00 31.44 29.86 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 -0.30 0.72 -0.83 0.62 0.00 0.36 0.12 119.26 119.96 1wa8 h ALA 14 Ca -0.58 0.08 0.14 0.00 0.00 0.00 0.00 54.91 54.54 1wa8 h ALA 14 Cb 1.80 0.05 -0.06 0.00 0.00 0.00 0.00 17.79 19.58 1wa8 h ALA 14 CO -0.17 -0.19 0.54 0.78 0.00 0.00 0.00 179.25 180.21 1wa8 h GLY 15 N 0.40 1.00 1.53 0.00 0.00 -1.35 0.25 103.07 104.89 1wa8 h GLY 15 Ca 0.28 -0.25 -0.21 0.00 0.00 0.00 0.00 47.33 47.15 1wa8 h GLY 15 CO -0.28 0.09 -0.86 3.43 0.00 0.00 0.00 176.54 178.92 1wa8 h ASN 16 N 0.59 0.55 0.21 0.19 4.21 -1.04 -3.29 115.58 116.99 1wa8 h ASN 16 Ca 0.41 -0.40 -0.01 0.00 1.21 0.00 0.00 56.30 57.50 1wa8 h ASN 16 Cb 0.74 -0.16 0.00 0.00 -1.12 0.00 0.00 38.32 37.78 1wa8 h ASN 16 CO -0.17 1.18 -0.10 0.15 -1.29 0.00 0.00 177.43 177.21 1wa8 h PHE 17 N 0.27 -0.26 -1.52 1.19 3.57 0.16 -2.71 116.94 117.62 1wa8 h PHE 17 Ca -0.06 -0.01 0.50 0.00 3.53 0.00 0.00 57.97 61.93 1wa8 h PHE 17 Cb 1.48 0.09 -0.12 0.00 2.79 0.00 0.00 35.95 40.18 1wa8 h PHE 17 CO 0.06 0.00 1.01 0.93 -2.23 0.00 0.00 178.31 178.08 1wa8 h GLU 18 N -0.51 0.01 -0.20 1.11 4.39 -0.72 2.51 114.58 121.17 1wa8 h GLU 18 Ca -0.03 -0.00 -0.19 0.00 0.34 0.00 0.00 59.36 59.48 1wa8 h GLU 18 Cb 0.38 -0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.04 1wa8 h GLU 18 CO 0.05 0.01 -0.63 -0.09 -1.16 0.00 0.00 179.01 177.19 1wa8 h ARG 19 N 0.01 0.78 -0.30 2.33 2.43 -1.57 -1.46 114.38 116.60 1wa8 h ARG 19 Ca 0.89 -0.57 -0.02 0.00 -0.81 0.00 0.00 59.98 59.47 1wa8 h ARG 19 Cb 3.05 0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 32.69 1wa8 h ARG 19 CO -0.36 1.19 0.09 0.82 -1.51 0.00 0.00 179.97 180.20 1wa8 h ILE 20 N 0.51 1.20 0.11 1.20 2.04 0.43 0.23 117.51 123.23 1wa8 h ILE 20 Ca -0.02 -0.65 -0.00 0.00 1.00 0.00 0.00 64.86 65.18 1wa8 h ILE 20 Cb 1.25 1.07 -0.00 0.00 -0.74 0.00 0.00 36.82 38.40 1wa8 h ILE 20 CO 0.13 0.22 -0.08 -1.28 0.00 0.00 0.00 178.15 177.15 1wa8 h SER 21 N 0.32 -0.19 0.61 1.72 0.87 -0.71 0.51 113.55 116.68 1wa8 h SER 21 Ca 0.10 0.01 -0.02 0.00 -1.23 0.00 0.00 61.79 60.64 1wa8 h SER 21 Cb 0.25 0.06 -0.00 0.00 -0.44 0.00 0.00 62.40 62.26 1wa8 h SER 21 CO -0.00 -0.12 -0.37 1.23 -0.53 0.00 0.00 176.83 177.04 1wa8 h GLY 22 N -0.19 -0.99 0.35 5.77 0.00 -1.14 0.38 103.07 107.25 1wa8 h GLY 22 Ca -0.01 0.41 0.05 0.00 0.00 0.00 0.00 47.33 47.78 1wa8 h GLY 22 CO 0.01 -0.35 -0.20 -0.55 0.00 0.00 0.00 176.54 175.44 1wa8 h ASP 23 N -0.92 -0.63 -0.88 0.19 5.19 -0.48 0.67 116.42 119.55 1wa8 h ASP 23 Ca -0.07 0.11 0.19 0.00 -0.62 0.00 0.00 57.03 56.64 1wa8 h ASP 23 Cb 0.74 0.29 -0.11 0.00 0.18 0.00 0.00 39.33 40.43 1wa8 h ASP 23 CO 0.08 -0.25 0.41 0.25 -3.12 0.00 0.00 179.24 176.60 1wa8 h LEU 24 N -0.25 0.40 -0.63 1.55 5.85 0.20 0.69 115.31 123.12 1wa8 h LEU 24 Ca 0.10 0.13 -0.14 0.00 0.84 0.00 0.00 57.88 58.82 1wa8 h LEU 24 Cb 0.40 0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.52 1wa8 h LEU 24 CO -0.29 0.07 -0.41 0.50 -0.34 0.00 0.00 178.44 177.97 1wa8 h LYS 25 N 0.47 0.61 0.28 1.25 3.64 0.11 -1.79 116.57 121.13 1wa8 h LYS 25 Ca 0.53 -0.32 -0.01 0.00 -1.27 0.00 0.00 60.65 59.58 1wa8 h LYS 25 Cb 0.92 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.75 1wa8 h LYS 25 CO -0.47 0.91 -0.13 1.15 -2.27 0.00 0.00 179.45 178.64 1wa8 h THR 26 N 0.50 0.74 -0.01 1.00 2.02 0.60 0.03 112.91 117.78 1wa8 h THR 26 Ca 0.04 -0.06 0.01 0.00 0.77 0.00 0.00 66.41 67.18 1wa8 h THR 26 Cb 0.93 0.77 -0.02 0.00 -1.74 0.00 0.00 68.15 68.09 1wa8 h THR 26 CO 0.08 0.01 -0.06 1.56 0.37 0.00 0.00 175.52 177.49 1wa8 h GLN 27 N -0.40 -0.10 -1.00 6.66 7.50 -0.46 -0.40 115.11 126.91 1wa8 h GLN 27 Ca -0.04 0.01 0.17 0.00 0.50 0.00 0.00 58.65 59.29 1wa8 h GLN 27 Cb 0.31 0.02 -0.10 0.00 0.05 0.00 0.00 27.48 27.76 1wa8 h GLN 27 CO 0.06 -0.06 0.62 0.82 -1.50 0.00 0.00 178.83 178.77 1wa8 h ILE 28 N -0.10 0.77 -0.67 2.54 2.04 -1.20 0.31 117.51 121.20 1wa8 h ILE 28 Ca 0.03 -0.29 -0.05 0.00 1.00 0.00 0.00 64.86 65.55 1wa8 h ILE 28 Cb 0.14 -0.13 -0.03 0.00 -0.74 0.00 0.00 36.82 36.05 1wa8 h ILE 28 CO -0.07 0.15 0.21 -0.78 0.00 0.00 0.00 178.15 177.66 1wa8 h ASP 29 N 0.83 0.98 -0.36 1.72 1.82 -0.03 -0.54 116.42 120.85 1wa8 h ASP 29 Ca 0.55 -0.21 0.04 0.00 -0.39 0.00 0.00 57.03 57.02 1wa8 h ASP 29 Cb 0.78 -0.26 -0.04 0.00 0.68 0.00 0.00 39.33 40.49 1wa8 h ASP 29 CO -0.34 0.93 0.14 1.56 -1.61 0.00 0.00 179.24 179.92 1wa8 h GLN 30 N 0.98 0.30 0.51 0.28 1.08 0.12 -0.49 115.11 117.89 1wa8 h GLN 30 Ca 0.22 -0.02 -0.02 0.00 -1.45 0.00 0.00 58.65 57.37 1wa8 h GLN 30 Cb 0.30 -0.07 0.00 0.00 -0.05 0.00 0.00 27.48 27.67 1wa8 h GLN 30 CO -0.01 0.20 -0.24 0.28 -0.95 0.00 0.00 178.83 178.11 1wa8 h VAL 31 N 0.31 0.48 -1.08 -0.54 2.07 -0.90 1.37 116.25 117.95 1wa8 h VAL 31 Ca 0.16 -0.15 0.32 0.00 0.82 0.00 0.00 66.70 67.84 1wa8 h VAL 31 Cb 0.11 0.55 -0.12 0.00 -1.52 0.00 0.00 31.29 30.31 1wa8 h VAL 31 CO -0.15 0.03 0.66 -0.33 0.02 0.00 0.00 177.57 177.80 1wa8 h GLU 32 N -0.78 0.32 0.00 1.57 5.08 -0.83 2.16 114.58 122.10 1wa8 h GLU 32 Ca -0.07 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.26 1wa8 h GLU 32 Cb 0.57 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.74 1wa8 h GLU 32 CO 0.11 0.21 -0.09 1.03 -1.00 0.00 0.00 179.01 179.28 1wa8 h SER 33 N 0.33 0.00 -0.93 1.42 0.87 -0.60 -3.30 113.55 111.34 1wa8 h SER 33 Ca 0.70 -0.50 0.13 0.00 -1.23 0.00 0.00 61.79 60.89 1wa8 h SER 33 Cb 1.75 0.00 -0.09 0.00 -0.44 0.00 0.00 62.40 63.62 1wa8 h SER 33 CO -0.45 0.80 0.55 0.74 -0.53 0.00 0.00 176.83 177.94 1wa8 h THR 34 N -1.00 0.84 -0.94 2.23 2.02 0.32 0.24 112.91 116.61 1wa8 h THR 34 Ca -0.02 -0.29 0.22 0.00 0.77 0.00 0.00 66.41 67.10 1wa8 h THR 34 Cb 0.56 -0.06 -0.07 0.00 -1.74 0.00 0.00 68.15 66.84 1wa8 h THR 34 CO -0.01 0.15 0.62 0.00 0.37 0.00 0.00 175.52 176.65 1wa8 h ALA 35 N 1.54 2.22 -0.71 6.16 0.00 0.34 -0.74 119.26 128.07 1wa8 h ALA 35 Ca 0.48 0.03 0.13 0.00 0.00 0.00 0.00 54.91 55.55 1wa8 h ALA 35 Cb 0.56 -0.01 -0.13 0.00 0.00 0.00 0.00 17.79 18.21 1wa8 h ALA 35 CO -0.30 -0.53 -0.29 0.78 0.00 0.00 0.00 179.25 178.90 1wa8 h GLY 36 N 0.41 0.15 2.00 0.00 0.00 -0.60 1.56 103.07 106.58 1wa8 h GLY 36 Ca 0.50 0.38 -0.00 0.00 0.00 0.00 0.00 47.33 48.22 1wa8 h GLY 36 CO -0.20 -0.24 -0.00 1.76 0.00 0.00 0.00 176.54 177.86 1wa8 h SER 37 N -0.08 0.00 0.00 0.19 0.02 -1.25 0.90 113.55 113.33 1wa8 h SER 37 Ca 0.30 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.25 1wa8 h SER 37 Cb 0.56 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.10 1wa8 h SER 37 CO -0.76 0.00 -0.00 -0.07 -1.14 0.00 0.00 176.83 174.86 1wa8 h LEU 38 N 0.00 -0.00 -1.70 5.07 -0.00 0.18 -2.92 115.31 115.95 1wa8 h LEU 38 Ca -0.00 0.00 0.23 0.00 -0.00 0.00 0.00 57.88 58.11 1wa8 h LEU 38 Cb 0.01 0.00 -0.06 0.00 -0.00 0.00 0.00 40.66 40.61 1wa8 h LEU 38 CO 0.00 0.00 0.62 1.56 -0.00 0.00 0.00 178.44 180.63 1wa8 h GLN 39 N -0.01 0.23 -0.01 1.13 1.08 0.74 1.70 115.11 119.98 1wa8 h GLN 39 Ca -0.00 -0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.19 1wa8 h GLN 39 Cb 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 27.48 27.38 1wa8 h GLN 39 CO 0.00 0.15 0.00 0.41 -0.95 0.00 0.00 178.83 178.44 1wa8 n GLY 40 N -1.59 -0.91 2.82 3.46 0.00 0.31 -4.55 105.19 104.72 1wa8 n GLY 40 Ca 0.20 -0.18 -0.14 0.00 0.00 0.00 0.00 46.02 45.89 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 -1.99 0.27 0.31 1.61 -0.44 0.58 -4.97 119.66 115.02 1wa8 s GLN 41 Ca 0.38 0.31 -0.18 0.00 -2.50 0.00 0.00 55.36 53.36 1wa8 s GLN 41 Cb 0.17 -0.86 0.06 0.00 -1.64 0.00 0.00 33.01 30.75 1wa8 s GLN 41 CO 0.29 -0.69 0.89 -1.58 0.50 0.00 0.00 175.29 174.71 1wa8 s TRP 42 N 2.42 0.11 0.00 1.67 0.52 -1.25 -4.65 118.94 117.76 1wa8 s TRP 42 Ca 0.09 -0.69 0.00 0.00 0.02 0.00 0.00 56.10 55.53 1wa8 s TRP 42 Cb -0.15 0.79 0.00 0.00 -1.15 0.00 0.00 33.47 32.96 1wa8 s TRP 42 CO -0.15 -1.33 0.00 0.54 0.02 0.00 0.00 176.95 176.03 1wa8 n ARG 43 N -0.60 0.00 0.00 4.98 5.12 -1.26 -4.95 116.66 119.94 1wa8 n ARG 43 Ca -0.06 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.86 1wa8 n ARG 43 Cb 0.60 -0.61 0.00 0.00 -1.16 0.00 0.00 32.46 31.29 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 3.04 -1.09 0.20 -0.13 0.00 -1.26 -4.90 105.19 101.05 1wa8 n GLY 44 Ca 0.00 0.60 -0.06 0.00 0.00 0.00 0.00 46.02 46.56 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 2.00 -0.54 -0.58 4.61 0.00 -1.99 0.95 119.26 123.71 1wa8 h ALA 45 Ca 0.00 -0.01 0.17 0.00 0.00 0.00 0.00 54.91 55.07 1wa8 h ALA 45 Cb 0.00 0.86 -0.02 0.00 0.00 0.00 0.00 17.79 18.62 1wa8 h ALA 45 CO 0.00 -0.64 0.66 0.00 0.00 0.00 0.00 179.25 179.27 1wa8 h ALA 46 N -0.81 2.34 -0.18 0.00 0.00 -1.97 0.41 119.26 119.05 1wa8 h ALA 46 Ca 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1wa8 h ALA 46 Cb 0.27 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.10 1wa8 h ALA 46 CO -0.24 -0.97 0.00 0.41 0.00 0.00 0.00 179.25 178.46 1wa8 n GLY 47 N -1.55 -1.97 0.31 0.00 0.00 0.32 -1.51 105.19 100.80 1wa8 n GLY 47 Ca 0.12 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.10 1wa8 n GLY 47 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1wa8 h THR 48 N 0.00 1.21 -0.56 2.61 2.02 -0.38 0.97 112.91 118.78 1wa8 h THR 48 Ca 0.00 -0.42 0.11 0.00 0.77 0.00 0.00 66.41 66.87 1wa8 h THR 48 Cb 0.00 0.06 -0.10 0.00 -1.74 0.00 0.00 68.15 66.37 1wa8 h THR 48 CO 0.00 0.21 -0.03 0.00 0.37 0.00 0.00 175.52 176.07 1wa8 h ALA 49 N 1.28 0.50 0.06 6.16 0.00 -0.31 1.26 119.26 128.21 1wa8 h ALA 49 Ca 0.29 0.18 -0.00 0.00 0.00 0.00 0.00 54.91 55.38 1wa8 h ALA 49 Cb -0.09 0.32 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1wa8 h ALA 49 CO -0.06 -0.40 -0.03 0.00 0.00 0.00 0.00 179.25 178.76 1wa8 h ALA 50 N 1.52 -0.12 -1.33 0.00 0.00 -0.70 -2.02 119.26 116.62 1wa8 h ALA 50 Ca 0.28 -0.02 0.46 0.00 0.00 0.00 0.00 54.91 55.64 1wa8 h ALA 50 Cb 0.44 0.03 -0.14 0.00 0.00 0.00 0.00 17.79 18.12 1wa8 h ALA 50 CO -0.50 -0.11 0.84 -0.56 0.00 0.00 0.00 179.25 178.92 1wa8 h GLN 51 N -0.66 0.02 0.00 0.00 -0.00 0.11 1.24 115.11 115.81 1wa8 h GLN 51 Ca -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 58.65 58.64 1wa8 h GLN 51 Cb 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.54 1wa8 h GLN 51 CO 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 178.83 178.86 1wa8 h ALA 52 N 1.66 -0.00 0.28 0.06 0.00 0.15 -1.29 119.26 120.12 1wa8 h ALA 52 Ca 0.87 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 55.45 1wa8 h ALA 52 Cb 2.72 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 20.47 1wa8 h ALA 52 CO -0.50 -0.17 -0.47 0.00 0.00 0.00 0.00 179.25 178.10 1wa8 h ALA 53 N 0.33 -0.96 -0.96 0.00 0.00 0.21 0.24 119.26 118.12 1wa8 h ALA 53 Ca -0.00 -0.13 0.15 0.00 0.00 0.00 0.00 54.91 54.93 1wa8 h ALA 53 Cb 0.66 0.75 -0.08 0.00 0.00 0.00 0.00 17.79 19.11 1wa8 h ALA 53 CO 0.00 -1.09 0.61 -0.24 0.00 0.00 0.00 179.25 178.53 1wa8 h VAL 54 N -0.82 0.84 0.41 0.00 3.04 -0.42 0.73 116.25 120.04 1wa8 h VAL 54 Ca -0.02 -0.28 -0.01 0.00 -1.01 0.00 0.00 66.70 65.38 1wa8 h VAL 54 Cb 0.77 -0.06 -0.01 0.00 -2.01 0.00 0.00 31.29 29.98 1wa8 h VAL 54 CO -0.17 0.15 -0.32 0.58 -1.01 0.00 0.00 177.57 176.80 1wa8 h VAL 55 N 0.83 0.34 0.14 1.51 2.07 0.09 1.05 116.25 122.28 1wa8 h VAL 55 Ca 0.50 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 68.01 1wa8 h VAL 55 Cb 0.68 0.34 0.00 0.00 -1.52 0.00 0.00 31.29 30.79 1wa8 h VAL 55 CO -0.27 0.00 -0.07 0.03 0.02 0.00 0.00 177.57 177.29 1wa8 h ARG 56 N -0.73 -0.19 -0.85 1.57 3.08 0.64 -2.03 114.38 115.88 1wa8 h ARG 56 Ca -0.04 0.01 0.11 0.00 0.07 0.00 0.00 59.98 60.13 1wa8 h ARG 56 Cb 0.63 0.04 -0.06 0.00 0.08 0.00 0.00 29.97 30.66 1wa8 h ARG 56 CO -0.00 -0.02 0.55 0.35 -1.07 0.00 0.00 179.97 179.77 1wa8 h PHE 57 N -0.31 0.85 0.94 3.04 3.04 0.56 -0.93 116.94 124.13 1wa8 h PHE 57 Ca -0.02 0.02 -0.05 0.00 3.98 0.00 0.00 57.97 61.91 1wa8 h PHE 57 Cb 0.25 -0.27 0.01 0.00 2.56 0.00 0.00 35.95 38.49 1wa8 h PHE 57 CO -0.03 0.38 -0.45 1.96 -2.02 0.00 0.00 178.31 178.14 1wa8 h GLN 58 N 0.78 -1.22 -0.49 1.11 1.08 0.15 0.66 115.11 117.18 1wa8 h GLN 58 Ca 0.40 0.08 0.14 0.00 -1.45 0.00 0.00 58.65 57.82 1wa8 h GLN 58 Cb 0.49 0.28 -0.02 0.00 -0.05 0.00 0.00 27.48 28.18 1wa8 h GLN 58 CO -0.17 -0.81 0.40 0.93 -0.95 0.00 0.00 178.83 178.23 1wa8 h GLU 59 N -1.31 0.00 0.00 1.46 4.39 -0.95 0.71 114.58 118.89 1wa8 h GLU 59 Ca -0.13 0.00 -0.18 0.00 0.34 0.00 0.00 59.36 59.39 1wa8 h GLU 59 Cb 0.97 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.60 1wa8 h GLU 59 CO 0.21 0.00 -0.92 0.00 -1.16 0.00 0.00 179.01 177.14 1wa8 h ALA 60 N 1.66 0.52 -0.55 3.43 0.00 -0.60 -2.85 119.26 120.86 1wa8 h ALA 60 Ca 0.23 -0.79 0.01 0.00 0.00 0.00 0.00 54.91 54.36 1wa8 h ALA 60 Cb 1.03 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.75 1wa8 h ALA 60 CO -0.00 1.03 0.37 0.00 0.00 0.00 0.00 179.25 180.65 1wa8 h ALA 61 N 1.21 1.62 0.08 0.00 0.00 0.65 0.45 119.26 123.27 1wa8 h ALA 61 Ca -0.04 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.83 1wa8 h ALA 61 Cb 1.64 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 19.22 1wa8 h ALA 61 CO 0.10 0.34 -0.04 -2.95 0.00 0.00 0.00 179.25 176.70 1wa8 h ASN 62 N 0.73 -0.09 -1.04 0.00 -0.00 -1.48 -0.64 115.58 113.06 1wa8 h ASN 62 Ca 0.21 -0.22 0.27 0.00 -0.00 0.00 0.00 56.30 56.56 1wa8 h ASN 62 Cb -0.06 0.02 -0.08 0.00 -0.00 0.00 0.00 38.32 38.21 1wa8 h ASN 62 CO -0.05 0.50 0.69 0.50 -0.00 0.00 0.00 177.43 179.07 1wa8 h LYS 63 N -1.00 0.28 0.03 4.14 1.63 -1.34 0.49 116.57 120.79 1wa8 h LYS 63 Ca -0.01 -0.02 -0.22 0.00 -0.85 0.00 0.00 60.65 59.55 1wa8 h LYS 63 Cb 0.30 -0.06 0.02 0.00 -0.60 0.00 0.00 32.23 31.89 1wa8 h LYS 63 CO 0.02 0.19 -0.88 1.96 -3.45 0.00 0.00 179.45 177.28 1wa8 h GLN 64 N 0.29 0.54 -0.08 1.90 7.50 -0.16 -2.43 115.11 122.68 1wa8 h GLN 64 Ca 0.56 -0.63 -0.01 0.00 0.50 0.00 0.00 58.65 59.07 1wa8 h GLN 64 Cb 1.63 0.19 -0.01 0.00 0.05 0.00 0.00 27.48 29.34 1wa8 h GLN 64 CO -0.20 1.24 -0.00 0.87 -1.50 0.00 0.00 178.83 179.24 1wa8 h LYS 65 N 0.12 0.11 0.25 1.46 6.56 0.14 0.94 116.57 126.15 1wa8 h LYS 65 Ca -0.12 -0.01 -0.01 0.00 -1.06 0.00 0.00 60.65 59.45 1wa8 h LYS 65 Cb 1.57 -0.02 0.00 0.00 -0.57 0.00 0.00 32.23 33.21 1wa8 h LYS 65 CO 0.17 0.12 -0.12 0.37 -2.06 0.00 0.00 179.45 177.93 1wa8 h GLN 66 N 0.11 -0.33 0.00 3.15 5.75 -0.33 -0.94 115.11 122.53 1wa8 h GLN 66 Ca 0.03 0.02 -0.03 0.00 -0.15 0.00 0.00 58.65 58.52 1wa8 h GLN 66 Cb 0.08 0.07 -0.00 0.00 1.07 0.00 0.00 27.48 28.70 1wa8 h GLN 66 CO 0.00 0.01 -0.16 1.49 -2.65 0.00 0.00 178.83 177.52 1wa8 h GLU 67 N -0.94 0.00 -0.16 1.69 4.22 -1.14 0.84 114.58 119.08 1wa8 h GLU 67 Ca -0.03 0.00 -0.15 0.00 0.08 0.00 0.00 59.36 59.26 1wa8 h GLU 67 Cb 0.49 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.74 1wa8 h GLU 67 CO 0.06 0.16 -0.47 1.25 -2.18 0.00 0.00 179.01 177.83 1wa8 h LEU 68 N 0.00 0.69 0.00 1.64 5.85 0.92 -2.31 115.31 122.10 1wa8 h LEU 68 Ca -0.00 -0.59 -0.01 0.00 0.84 0.00 0.00 57.88 58.12 1wa8 h LEU 68 Cb 0.40 -0.20 0.00 0.00 0.37 0.00 0.00 40.66 41.23 1wa8 h LEU 68 CO 0.02 1.16 -0.03 -0.78 -0.34 0.00 0.00 178.44 178.47 1wa8 h ASP 69 N 0.26 0.02 -0.76 1.25 1.82 -0.62 -2.65 116.42 115.74 1wa8 h ASP 69 Ca -0.01 -0.84 0.17 0.00 -0.39 0.00 0.00 57.03 55.96 1wa8 h ASP 69 Cb 1.09 -0.01 -0.13 0.00 0.68 0.00 0.00 39.33 40.96 1wa8 h ASP 69 CO 0.10 0.86 -0.02 1.05 -1.61 0.00 0.00 179.24 179.61 1wa8 h GLU 70 N -0.81 0.08 -0.55 0.28 4.11 0.60 1.00 114.58 119.29 1wa8 h GLU 70 Ca -0.00 -0.00 -0.07 0.00 0.07 0.00 0.00 59.36 59.35 1wa8 h GLU 70 Cb 0.86 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 30.07 1wa8 h GLU 70 CO 0.00 0.05 0.05 0.82 0.07 0.00 0.00 179.01 180.01 1wa8 h ILE 71 N 0.08 1.25 0.00 -1.06 2.04 -1.49 0.86 117.51 119.19 1wa8 h ILE 71 Ca 0.41 -0.99 -0.05 0.00 1.00 0.00 0.00 64.86 65.23 1wa8 h ILE 71 Cb 0.71 0.78 -0.01 0.00 -0.74 0.00 0.00 36.82 37.56 1wa8 h ILE 71 CO -0.69 0.36 -0.24 0.77 0.00 0.00 0.00 178.15 178.36 1wa8 h SER 72 N 0.84 0.00 0.57 1.72 4.64 0.84 -2.56 113.55 119.60 1wa8 h SER 72 Ca 0.17 0.00 -0.19 0.00 -0.47 0.00 0.00 61.79 61.30 1wa8 h SER 72 Cb 0.43 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.48 1wa8 h SER 72 CO 0.01 0.24 -1.57 0.41 -0.87 0.00 0.00 176.83 175.05 1wa8 n THR 73 N -3.68 1.17 0.28 2.95 -1.04 0.28 -3.86 114.28 110.36 1wa8 n THR 73 Ca -0.01 -0.70 0.16 0.00 -2.04 0.00 0.00 64.05 61.45 1wa8 n THR 73 Cb 0.36 -0.69 0.91 0.00 -1.82 0.00 0.00 70.33 69.08 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 0.23 8.00 2.35 0.11 -1.76 115.58 124.51 1wa8 h ASN 74 Ca -0.20 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.54 1wa8 h ASN 74 Cb 1.65 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.02 1wa8 h ASN 74 CO 0.04 0.00 -0.11 0.40 -1.65 0.00 0.00 177.43 176.11 1wa8 h ILE 75 N 0.00 0.80 -0.69 2.81 1.08 -1.65 -2.64 117.51 117.22 1wa8 h ILE 75 Ca 0.02 -0.80 0.20 0.00 -0.39 0.00 0.00 64.86 63.89 1wa8 h ILE 75 Cb 0.11 1.22 -0.03 0.00 -3.07 0.00 0.00 36.82 35.06 1wa8 h ILE 75 CO -0.00 0.16 0.61 0.03 -0.69 0.00 0.00 178.15 178.26 1wa8 h ARG 76 N -0.76 0.00 0.00 2.37 3.08 -1.50 1.42 114.38 118.99 1wa8 h ARG 76 Ca -0.03 0.00 -0.11 0.00 0.07 0.00 0.00 59.98 59.91 1wa8 h ARG 76 Cb 0.50 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.54 1wa8 h ARG 76 CO 0.05 0.00 -0.51 1.96 -1.07 0.00 0.00 179.97 180.40 1wa8 h GLN 77 N 0.00 0.00 0.00 0.04 1.08 -1.25 -2.97 115.11 112.01 1wa8 h GLN 77 Ca 0.33 0.00 -0.02 0.00 -1.45 0.00 0.00 58.65 57.51 1wa8 h GLN 77 Cb 1.55 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.97 1wa8 h GLN 77 CO -0.00 0.51 -0.07 0.00 -0.95 0.00 0.00 178.83 178.31 1wa8 h ALA 78 N 1.49 1.23 0.00 3.87 0.00 0.23 -3.45 119.26 122.63 1wa8 h ALA 78 Ca -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1wa8 h ALA 78 Cb 1.25 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1wa8 h ALA 78 CO 0.07 0.09 0.00 0.41 0.00 0.00 0.00 179.25 179.82 1wa8 n GLY 79 N -0.72 1.73 3.47 0.00 0.00 -1.12 -5.02 105.19 103.53 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 4.55 0.00 1.61 1.01 -1.24 -4.54 120.40 119.80 1wa8 s VAL 80 Ca 0.00 -1.29 0.00 0.00 0.00 0.00 0.00 61.98 60.69 1wa8 s VAL 80 Cb 0.00 -4.81 0.00 0.00 0.00 0.00 0.00 36.38 31.57 1wa8 s VAL 80 CO 0.00 -1.57 0.46 1.67 0.00 0.00 0.00 175.10 175.66 1wa8 n GLN 81 N 7.05 0.00 -3.05 2.72 7.27 -1.26 -4.52 117.38 125.60 1wa8 n GLN 81 Ca 0.22 -0.46 -0.01 0.00 0.07 0.00 0.00 57.00 56.82 1wa8 n GLN 81 Cb 0.49 -0.44 -0.00 0.00 2.41 0.00 0.00 30.24 32.70 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 -1.64 0.23 3.69 1.13 -1.26 -4.99 117.35 114.51 1wa8 s TYR 82 Ca 0.00 -0.09 0.00 0.00 -1.41 0.00 0.00 57.07 55.57 1wa8 s TYR 82 Cb 0.00 0.30 0.00 0.00 -1.10 0.00 0.00 41.96 41.16 1wa8 s TYR 82 CO 0.00 -1.21 0.00 0.45 -2.51 0.00 0.00 175.55 172.28 1wa8 n SER 83 N 3.85 -0.58 -1.01 -0.18 2.88 -1.26 -4.73 113.62 112.59 1wa8 n SER 83 Ca 0.14 0.40 0.03 0.00 -1.33 0.00 0.00 58.87 58.11 1wa8 n SER 83 Cb 0.56 0.71 0.17 0.00 -0.75 0.00 0.00 64.21 64.90 1wa8 n SER 83 CO 0.00 0.00 0.00 -2.11 -1.23 0.00 0.00 175.04 171.70 1wa8 n ARG 84 N -3.19 2.52 -1.16 -1.46 1.85 -1.26 -4.54 116.66 109.41 1wa8 n ARG 84 Ca 0.00 -1.33 -0.28 0.00 -1.00 0.00 0.00 57.85 55.24 1wa8 n ARG 84 Cb 0.00 -1.72 -0.08 0.00 -1.05 0.00 0.00 32.46 29.61 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1wa8 n ALA 85 N 0.30 6.95 -1.64 2.89 0.00 -1.26 -4.45 120.51 123.31 1wa8 n ALA 85 Ca 0.12 -2.81 -0.32 0.00 0.00 0.00 0.00 53.44 50.44 1wa8 n ALA 85 Cb 0.59 -2.97 0.05 0.00 0.00 0.00 0.00 19.45 17.13 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 3.21 6.69 -0.34 0.00 4.64 -1.26 -4.77 116.55 124.71 1wa8 n ASP 86 Ca 0.64 -3.78 0.05 0.00 -1.38 0.00 0.00 54.79 50.32 1wa8 n ASP 86 Cb 0.47 -0.76 0.13 0.00 -1.04 0.00 0.00 41.12 39.92 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.33 -0.82 0.00 0.00 177.20 176.05 1wa8 h GLU 87 N 2.15 -0.00 -0.99 -0.67 4.39 -1.95 1.49 114.58 119.01 1wa8 h GLU 87 Ca 0.52 0.00 0.27 0.00 0.34 0.00 0.00 59.36 60.49 1wa8 h GLU 87 Cb 0.99 0.00 -0.14 0.00 -0.10 0.00 0.00 28.75 29.51 1wa8 h GLU 87 CO 1.29 -0.00 0.55 0.93 -1.16 0.00 0.00 179.01 180.62 1wa8 h GLU 88 N -0.00 0.43 0.00 2.33 3.07 -1.98 1.73 114.58 120.16 1wa8 h GLU 88 Ca 0.46 -0.03 -0.18 0.00 -0.50 0.00 0.00 59.36 59.11 1wa8 h GLU 88 Cb 0.69 -0.10 -0.03 0.00 -0.84 0.00 0.00 28.75 28.48 1wa8 h GLU 88 CO -0.98 0.28 -0.96 0.37 -1.40 0.00 0.00 179.01 176.33 1wa8 h GLN 89 N 0.44 0.00 -0.00 2.33 4.15 0.15 -3.16 115.11 119.03 1wa8 h GLN 89 Ca 0.67 0.00 0.00 0.00 0.77 0.00 0.00 58.65 60.09 1wa8 h GLN 89 Cb 1.38 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.07 1wa8 h GLN 89 CO -0.54 0.72 -0.10 0.94 -1.93 0.00 0.00 178.83 177.92 1wa8 n GLN 90 N -3.24 0.37 -0.25 1.69 7.27 0.28 -3.86 117.38 119.64 1wa8 n GLN 90 Ca -0.02 -0.09 -0.11 0.00 0.07 0.00 0.00 57.00 56.85 1wa8 n GLN 90 Cb 0.88 -1.50 -0.09 0.00 2.41 0.00 0.00 30.24 31.94 1wa8 n GLN 90 CO 0.00 0.00 0.00 0.37 0.07 0.00 0.00 177.06 177.50 1wa8 h GLN 91 N 0.22 -0.16 0.00 3.69 5.75 0.22 -3.42 115.11 121.40 1wa8 h GLN 91 Ca 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.51 1wa8 h GLN 91 Cb 0.39 0.04 0.00 0.00 1.07 0.00 0.00 27.48 28.98 1wa8 h GLN 91 CO 0.00 -0.11 0.00 0.00 -2.65 0.00 0.00 178.83 176.07 1wa8 n ALA 92 N -3.13 1.98 -1.10 3.38 0.00 -1.26 -5.10 120.51 115.29 1wa8 n ALA 92 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.43 1wa8 n ALA 92 Cb 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.71 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 -0.98 0.00 -1.58 0.00 -0.00 -1.26 -5.00 117.00 108.18 1wa8 n LEU 93 Ca 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 56.01 56.01 1wa8 n LEU 93 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.42 1wa8 n LEU 93 CO 0.00 0.00 0.19 -1.54 -0.00 0.00 0.00 177.39 176.04 1wa8 n SER 94 N -0.89 0.24 -0.56 1.45 3.41 -1.25 -4.57 113.62 111.44 1wa8 n SER 94 Ca 0.00 -2.02 0.43 0.00 -0.26 0.00 0.00 58.87 57.02 1wa8 n SER 94 Cb 0.00 -0.05 0.66 0.00 -0.26 0.00 0.00 64.21 64.56 1wa8 n SER 94 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1wa8 n SER 95 N 0.06 0.00 -1.26 4.04 2.88 -1.26 0.36 113.62 118.44 1wa8 n SER 95 Ca -0.07 0.83 -0.05 0.00 -1.33 0.00 0.00 58.87 58.25 1wa8 n SER 95 Cb 0.95 -0.40 0.04 0.00 -0.75 0.00 0.00 64.21 64.05 1wa8 n SER 95 CO 0.00 0.00 0.00 1.67 -1.23 0.00 0.00 175.04 175.48 1wa8 n GLN 96 N -3.56 1.30 -2.52 -1.46 -0.06 -1.26 -4.89 117.38 104.94 1wa8 n GLN 96 Ca 0.36 -0.67 -0.30 0.00 -2.00 0.00 0.00 57.00 54.39 1wa8 n GLN 96 Cb 1.68 -1.28 -0.01 0.00 -4.06 0.00 0.00 30.24 26.57 1wa8 n GLN 96 CO 0.00 0.00 0.00 -1.64 -0.20 0.00 0.00 177.06 175.22 1wa8 s MET 97 N -0.76 3.70 -0.60 3.69 -1.94 1.12 -5.01 119.30 119.50 1wa8 s MET 97 Ca 0.13 0.52 0.04 0.00 -1.71 0.00 0.00 55.69 54.66 1wa8 s MET 97 Cb 0.11 -2.28 0.37 0.00 2.01 0.00 0.00 34.83 35.04 1wa8 s MET 97 CO 0.02 -0.23 1.24 0.41 -0.01 0.00 0.00 175.02 176.45 1wa8 n GLY 98 N -1.92 5.83 0.59 -0.03 0.00 -1.26 -5.16 105.19 103.24 1wa8 n GLY 98 Ca 0.03 -2.72 0.07 0.00 0.00 0.00 0.00 46.02 43.40 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65