#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wa8 h GLU 2 N 0.00 -0.09 0.00 0.00 4.22 -2.00 -3.45 114.58 113.26 1wa8 h GLU 2 Ca 0.00 0.01 -0.59 0.00 0.08 0.00 0.00 59.36 58.86 1wa8 h GLU 2 Cb 0.00 0.02 -0.12 0.00 0.50 0.00 0.00 28.75 29.15 1wa8 h GLU 2 CO 0.00 -0.06 -0.47 -1.33 -2.18 0.00 0.00 179.01 174.97 1wa8 n MET 3 N -3.29 0.65 0.05 1.92 2.81 -1.26 -5.02 117.12 112.96 1wa8 n MET 3 Ca -0.01 -3.52 0.04 0.00 -1.81 0.00 0.00 57.70 52.40 1wa8 n MET 3 Cb 0.08 1.58 -0.07 0.00 -0.71 0.00 0.00 33.22 34.11 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 -1.03 0.62 0.00 0.03 2.85 -1.26 -4.05 118.16 115.32 1wa8 n LYS 4 Ca -0.11 0.15 0.04 0.00 -1.05 0.00 0.00 58.31 57.34 1wa8 n LYS 4 Cb 0.62 -1.78 -0.01 0.00 -0.65 0.00 0.00 35.03 33.21 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 -1.26 0.58 -2.24 -1.26 -4.81 114.28 102.51 1wa8 n THR 5 Ca -0.07 -0.41 -0.39 0.00 -2.27 0.00 0.00 64.05 60.91 1wa8 n THR 5 Cb 0.75 1.08 0.01 0.00 -2.10 0.00 0.00 70.33 70.07 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 -0.40 -3.52 0.23 3.42 2.03 -1.26 -4.56 116.55 112.49 1wa8 n ASP 6 Ca 0.03 0.67 0.09 0.00 0.52 0.00 0.00 54.79 56.10 1wa8 n ASP 6 Cb 0.16 -0.86 0.54 0.00 -0.72 0.00 0.00 41.12 40.24 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 1.22 -0.24 -1.67 0.00 -1.93 0.76 119.26 117.42 1wa8 h ALA 7 Ca -0.41 -0.21 -0.16 0.00 0.00 0.00 0.00 54.91 54.14 1wa8 h ALA 7 Cb 1.45 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.20 1wa8 h ALA 7 CO 0.42 0.28 -0.46 0.00 0.00 0.00 0.00 179.25 179.50 1wa8 h ALA 8 N 1.77 0.37 0.00 0.00 0.00 -1.86 0.15 119.26 119.69 1wa8 h ALA 8 Ca -0.00 -0.48 -0.12 0.00 0.00 0.00 0.00 54.91 54.31 1wa8 h ALA 8 Cb 0.56 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1wa8 h ALA 8 CO 0.03 0.52 -0.57 0.00 0.00 0.00 0.00 179.25 179.23 1wa8 h THR 9 N 0.46 1.16 0.14 0.00 1.03 -1.74 -2.17 112.91 111.79 1wa8 h THR 9 Ca 0.01 -2.14 -0.01 0.00 -0.01 0.00 0.00 66.41 64.26 1wa8 h THR 9 Cb 1.07 2.24 0.00 0.00 -1.07 0.00 0.00 68.15 70.39 1wa8 h THR 9 CO 0.10 0.56 -0.07 -0.07 -0.01 0.00 0.00 175.52 176.03 1wa8 h LEU 10 N 0.00 -0.16 -1.82 0.00 3.38 -0.75 -3.03 115.31 112.93 1wa8 h LEU 10 Ca -0.01 -0.34 0.12 0.00 0.09 0.00 0.00 57.88 57.75 1wa8 h LEU 10 Cb 1.20 0.04 -0.03 0.00 0.09 0.00 0.00 40.66 41.96 1wa8 h LEU 10 CO 0.07 0.43 0.37 0.00 0.09 0.00 0.00 178.44 179.41 1wa8 h ALA 11 N -0.48 2.24 -0.49 1.53 0.00 -0.77 3.15 119.26 124.44 1wa8 h ALA 11 Ca -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.85 1wa8 h ALA 11 Cb 0.49 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 1wa8 h ALA 11 CO 0.03 -0.38 0.20 0.37 0.00 0.00 0.00 179.25 179.47 1wa8 h GLN 12 N 0.19 0.70 0.00 0.00 4.15 -1.39 1.02 115.11 119.79 1wa8 h GLN 12 Ca 0.25 -0.10 -0.36 0.00 0.77 0.00 0.00 58.65 59.21 1wa8 h GLN 12 Cb 0.74 -0.13 -0.07 0.00 0.21 0.00 0.00 27.48 28.24 1wa8 h GLN 12 CO -0.04 0.58 -2.32 0.39 -1.93 0.00 0.00 178.83 175.50 1wa8 n GLU 13 N -4.35 0.68 -0.07 1.69 4.71 0.86 -4.33 120.64 119.82 1wa8 n GLU 13 Ca 0.04 0.05 -0.14 0.00 -0.01 0.00 0.00 57.16 57.10 1wa8 n GLU 13 Cb 0.15 -1.55 -0.05 0.00 -1.01 0.00 0.00 31.44 28.98 1wa8 n GLU 13 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1wa8 h ALA 14 N 0.84 0.37 -1.07 0.62 0.00 0.57 -2.40 119.26 118.19 1wa8 h ALA 14 Ca -0.52 -0.44 0.29 0.00 0.00 0.00 0.00 54.91 54.23 1wa8 h ALA 14 Cb 2.17 -0.07 -0.08 0.00 0.00 0.00 0.00 17.79 19.81 1wa8 h ALA 14 CO 0.02 0.45 0.71 0.78 0.00 0.00 0.00 179.25 181.21 1wa8 h GLY 15 N 0.39 0.84 1.63 0.00 0.00 0.94 1.35 103.07 108.22 1wa8 h GLY 15 Ca 0.02 -0.14 -0.17 0.00 0.00 0.00 0.00 47.33 47.04 1wa8 h GLY 15 CO 0.09 -0.10 -0.99 3.45 0.00 0.00 0.00 176.54 178.99 1wa8 h ASN 16 N 0.27 0.00 0.12 0.19 7.08 -1.72 -3.35 115.58 118.17 1wa8 h ASN 16 Ca 0.58 0.00 -0.01 0.00 -3.08 0.00 0.00 56.30 53.79 1wa8 h ASN 16 Cb 1.72 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 37.96 1wa8 h ASN 16 CO -0.21 0.70 -0.06 0.15 -2.08 0.00 0.00 177.43 175.93 1wa8 h PHE 17 N 0.00 -0.15 -1.58 4.14 3.57 0.18 -3.20 116.94 119.91 1wa8 h PHE 17 Ca -0.08 -0.00 0.49 0.00 3.53 0.00 0.00 57.97 61.91 1wa8 h PHE 17 Cb 1.60 0.05 -0.09 0.00 2.79 0.00 0.00 35.95 40.30 1wa8 h PHE 17 CO 0.00 0.26 1.10 0.39 -2.23 0.00 0.00 178.31 177.83 1wa8 n GLU 18 N -4.85 -0.01 -0.02 1.11 1.02 0.33 0.36 120.64 118.58 1wa8 n GLU 18 Ca -0.06 1.05 -0.17 0.00 -0.02 0.00 0.00 57.16 57.95 1wa8 n GLU 18 Cb 0.24 -2.26 -0.08 0.00 -0.02 0.00 0.00 31.44 29.32 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 0.73 -0.46 3.49 2.43 -1.69 -1.35 114.38 117.53 1wa8 h ARG 19 Ca 0.83 -0.60 -0.09 0.00 -0.81 0.00 0.00 59.98 59.31 1wa8 h ARG 19 Cb 3.09 0.13 -0.02 0.00 -0.42 0.00 0.00 29.97 32.75 1wa8 h ARG 19 CO -0.18 1.21 -0.06 0.82 -1.51 0.00 0.00 179.97 180.25 1wa8 h ILE 20 N 0.43 1.27 0.43 1.20 2.04 0.64 0.15 117.51 123.68 1wa8 h ILE 20 Ca -0.05 -1.16 -0.02 0.00 1.00 0.00 0.00 64.86 64.63 1wa8 h ILE 20 Cb 1.35 1.09 0.00 0.00 -0.74 0.00 0.00 36.82 38.53 1wa8 h ILE 20 CO 0.15 0.40 -0.21 -1.28 0.00 0.00 0.00 178.15 177.21 1wa8 h SER 21 N 0.70 -0.49 -0.91 1.72 0.87 -0.68 0.71 113.55 115.47 1wa8 h SER 21 Ca 0.12 -0.03 0.03 0.00 -1.23 0.00 0.00 61.79 60.68 1wa8 h SER 21 Cb 0.59 0.13 -0.05 0.00 -0.44 0.00 0.00 62.40 62.63 1wa8 h SER 21 CO 0.04 -0.28 0.59 1.23 -0.53 0.00 0.00 176.83 177.87 1wa8 h GLY 22 N -0.67 1.31 1.04 5.77 0.00 -1.21 -0.63 103.07 108.68 1wa8 h GLY 22 Ca -0.06 -0.46 -0.10 0.00 0.00 0.00 0.00 47.33 46.71 1wa8 h GLY 22 CO 0.10 0.41 -0.08 -0.55 0.00 0.00 0.00 176.54 176.41 1wa8 h ASP 23 N 1.17 0.92 -0.36 0.19 5.19 -0.50 0.20 116.42 123.23 1wa8 h ASP 23 Ca 0.35 -0.35 0.04 0.00 -0.62 0.00 0.00 57.03 56.46 1wa8 h ASP 23 Cb -0.04 -0.25 -0.04 0.00 0.18 0.00 0.00 39.33 39.18 1wa8 h ASP 23 CO -0.11 1.05 0.12 -0.07 -3.12 0.00 0.00 179.24 177.12 1wa8 h LEU 24 N 0.78 0.12 -0.60 1.55 3.38 0.13 0.27 115.31 120.94 1wa8 h LEU 24 Ca 0.13 0.04 -0.12 0.00 0.09 0.00 0.00 57.88 58.02 1wa8 h LEU 24 Cb 0.63 0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.40 1wa8 h LEU 24 CO 0.04 0.11 -0.19 0.50 0.09 0.00 0.00 178.44 178.99 1wa8 h LYS 25 N 0.27 0.91 -0.51 1.13 3.64 -0.96 -0.73 116.57 120.33 1wa8 h LYS 25 Ca 0.17 -0.37 0.04 0.00 -1.27 0.00 0.00 60.65 59.22 1wa8 h LYS 25 Cb 0.15 -0.04 -0.04 0.00 -0.41 0.00 0.00 32.23 31.88 1wa8 h LYS 25 CO -0.17 1.02 0.28 1.15 -2.27 0.00 0.00 179.45 179.45 1wa8 h THR 26 N 0.80 0.99 -0.36 1.00 2.02 0.43 0.44 112.91 118.23 1wa8 h THR 26 Ca 0.11 -0.19 -0.10 0.00 0.77 0.00 0.00 66.41 67.01 1wa8 h THR 26 Cb 0.74 0.40 -0.01 0.00 -1.74 0.00 0.00 68.15 67.54 1wa8 h THR 26 CO 0.06 0.10 -0.15 1.56 0.37 0.00 0.00 175.52 177.46 1wa8 h GLN 27 N 0.54 0.74 0.39 6.66 1.08 -0.32 -0.18 115.11 124.02 1wa8 h GLN 27 Ca 0.22 -0.31 -0.02 0.00 -1.45 0.00 0.00 58.65 57.09 1wa8 h GLN 27 Cb 0.09 -0.03 -0.00 0.00 -0.05 0.00 0.00 27.48 27.49 1wa8 h GLN 27 CO -0.13 0.92 -0.22 0.82 -0.95 0.00 0.00 178.83 179.27 1wa8 h ILE 28 N 0.53 0.55 -1.00 2.54 2.04 -0.58 -0.71 117.51 120.87 1wa8 h ILE 28 Ca 0.08 0.00 0.07 0.00 1.00 0.00 0.00 64.86 66.02 1wa8 h ILE 28 Cb 0.68 0.55 -0.07 0.00 -0.74 0.00 0.00 36.82 37.24 1wa8 h ILE 28 CO 0.05 0.00 0.65 -0.78 0.00 0.00 0.00 178.15 178.06 1wa8 h ASP 29 N -0.57 1.02 -0.35 1.72 1.82 -0.13 0.31 116.42 120.24 1wa8 h ASP 29 Ca -0.05 0.01 0.06 0.00 -0.39 0.00 0.00 57.03 56.66 1wa8 h ASP 29 Cb 0.46 -0.20 -0.05 0.00 0.68 0.00 0.00 39.33 40.22 1wa8 h ASP 29 CO 0.06 0.64 0.05 1.56 -1.61 0.00 0.00 179.24 179.94 1wa8 h GLN 30 N 1.15 0.15 0.34 0.28 7.50 -0.41 0.30 115.11 124.43 1wa8 h GLN 30 Ca 0.44 -0.01 -0.02 0.00 0.50 0.00 0.00 58.65 59.56 1wa8 h GLN 30 Cb 0.21 -0.03 0.00 0.00 0.05 0.00 0.00 27.48 27.71 1wa8 h GLN 30 CO -0.18 0.10 -0.16 0.28 -1.50 0.00 0.00 178.83 177.37 1wa8 h VAL 31 N 0.16 0.68 -0.84 -0.54 2.07 -0.10 0.77 116.25 118.44 1wa8 h VAL 31 Ca 0.17 -0.32 0.20 0.00 0.82 0.00 0.00 66.70 67.57 1wa8 h VAL 31 Cb 0.21 0.85 -0.12 0.00 -1.52 0.00 0.00 31.29 30.71 1wa8 h VAL 31 CO -0.24 0.06 0.32 -0.33 0.02 0.00 0.00 177.57 177.41 1wa8 h GLU 32 N -0.63 0.36 0.20 1.57 5.08 -0.59 1.92 114.58 122.48 1wa8 h GLU 32 Ca -0.05 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.28 1wa8 h GLU 32 Cb 0.45 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.62 1wa8 h GLU 32 CO 0.08 0.24 -0.09 1.03 -1.00 0.00 0.00 179.01 179.26 1wa8 h SER 33 N 0.37 -0.22 -0.69 1.42 0.87 -0.16 -3.11 113.55 112.03 1wa8 h SER 33 Ca 0.51 -0.30 0.10 0.00 -1.23 0.00 0.00 61.79 60.86 1wa8 h SER 33 Cb 0.91 0.06 -0.07 0.00 -0.44 0.00 0.00 62.40 62.86 1wa8 h SER 33 CO -0.51 0.29 0.32 0.74 -0.53 0.00 0.00 176.83 177.13 1wa8 h THR 34 N -0.86 0.80 -0.11 2.23 2.02 0.15 0.52 112.91 117.66 1wa8 h THR 34 Ca -0.03 -0.18 0.03 0.00 0.77 0.00 0.00 66.41 67.00 1wa8 h THR 34 Cb 0.51 0.22 -0.00 0.00 -1.74 0.00 0.00 68.15 67.14 1wa8 h THR 34 CO 0.04 0.10 0.26 0.00 0.37 0.00 0.00 175.52 176.30 1wa8 h ALA 35 N 1.44 1.51 -0.60 6.16 0.00 0.29 -1.62 119.26 126.44 1wa8 h ALA 35 Ca 0.35 -0.00 0.12 0.00 0.00 0.00 0.00 54.91 55.38 1wa8 h ALA 35 Cb 0.41 0.01 -0.11 0.00 0.00 0.00 0.00 17.79 18.09 1wa8 h ALA 35 CO -0.30 -0.32 -0.12 0.78 0.00 0.00 0.00 179.25 179.29 1wa8 h GLY 36 N 0.00 0.48 1.40 0.00 0.00 0.13 0.36 103.07 105.43 1wa8 h GLY 36 Ca 0.05 0.18 -0.12 0.00 0.00 0.00 0.00 47.33 47.44 1wa8 h GLY 36 CO -0.00 -0.23 -0.31 1.76 0.00 0.00 0.00 176.54 177.77 1wa8 h SER 37 N 0.02 0.70 0.00 0.19 0.02 -1.43 -1.09 113.55 111.96 1wa8 h SER 37 Ca 0.30 -0.28 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 1wa8 h SER 37 Cb 0.46 -0.19 0.00 0.00 0.14 0.00 0.00 62.40 62.81 1wa8 h SER 37 CO -0.60 0.96 0.00 0.18 -1.14 0.00 0.00 176.83 176.23 1wa8 n LEU 38 N -4.08 0.00 -0.29 5.07 7.99 0.51 -0.18 117.00 126.03 1wa8 n LEU 38 Ca -0.01 0.95 0.24 0.00 -0.01 0.00 0.00 56.01 57.19 1wa8 n LEU 38 Cb 0.47 -0.45 0.57 0.00 -0.11 0.00 0.00 43.42 43.90 1wa8 n LEU 38 CO 0.45 -0.45 1.24 0.06 -1.51 0.00 0.00 177.39 177.18 1wa8 h GLN 39 N 0.00 0.29 -0.01 3.23 3.07 -0.53 2.14 115.11 123.29 1wa8 h GLN 39 Ca 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 58.65 58.72 1wa8 h GLN 39 Cb 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 27.48 27.50 1wa8 h GLN 39 CO 0.00 0.19 0.00 0.41 0.09 0.00 0.00 178.83 179.52 1wa8 n GLY 40 N -1.55 -0.86 2.73 0.06 0.00 -0.41 -4.54 105.19 100.62 1wa8 n GLY 40 Ca 0.23 -0.19 -0.19 0.00 0.00 0.00 0.00 46.02 45.87 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 0.22 0.14 1.61 -0.44 0.72 -4.98 119.66 114.95 1wa8 s GLN 41 Ca 0.37 0.05 -0.25 0.00 -2.50 0.00 0.00 55.36 53.04 1wa8 s GLN 41 Cb 0.17 -1.07 0.06 0.00 -1.64 0.00 0.00 33.01 30.54 1wa8 s GLN 41 CO 0.29 -0.78 0.82 -1.58 0.50 0.00 0.00 175.29 174.54 1wa8 s TRP 42 N 2.32 -0.27 0.00 1.67 0.52 -1.25 -4.65 118.94 117.27 1wa8 s TRP 42 Ca 0.08 -0.01 0.00 0.00 0.02 0.00 0.00 56.10 56.19 1wa8 s TRP 42 Cb -0.15 0.62 0.00 0.00 -1.15 0.00 0.00 33.47 32.78 1wa8 s TRP 42 CO -0.20 -0.86 0.00 0.54 0.02 0.00 0.00 176.95 176.46 1wa8 n ARG 43 N -0.40 0.00 -0.95 4.98 3.00 -1.26 -4.91 116.66 117.12 1wa8 n ARG 43 Ca -0.08 0.00 -0.06 0.00 -0.01 0.00 0.00 57.85 57.69 1wa8 n ARG 43 Cb 0.61 -0.00 -0.06 0.00 0.00 0.00 0.00 32.46 33.01 1wa8 n ARG 43 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1wa8 n GLY 44 N 2.99 0.55 2.02 -0.13 0.00 -1.26 -4.87 105.19 104.48 1wa8 n GLY 44 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 0.00 1.44 0.19 4.61 0.00 -1.26 -4.87 120.51 120.62 1wa8 n ALA 45 Ca -0.25 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.25 1wa8 n ALA 45 Cb 0.68 0.00 0.31 0.00 0.00 0.00 0.00 19.45 20.44 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 0.94 0.20 0.00 0.00 -1.97 -2.86 119.26 115.56 1wa8 h ALA 46 Ca 0.00 -0.32 -0.01 0.00 0.00 0.00 0.00 54.91 54.58 1wa8 h ALA 46 Cb 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1wa8 h ALA 46 CO 0.00 0.44 -0.10 0.78 0.00 0.00 0.00 179.25 180.38 1wa8 h GLY 47 N 2.37 -0.28 1.21 0.00 0.00 -1.89 0.71 103.07 105.18 1wa8 h GLY 47 Ca -0.00 0.11 0.11 0.00 0.00 0.00 0.00 47.33 47.54 1wa8 h GLY 47 CO 0.05 -0.10 0.29 -0.91 0.00 0.00 0.00 176.54 175.86 1wa8 h THR 48 N -0.27 0.70 0.17 4.70 1.35 -1.91 2.14 112.91 119.78 1wa8 h THR 48 Ca -0.03 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.82 1wa8 h THR 48 Cb 0.21 0.79 0.00 0.00 -1.73 0.00 0.00 68.15 67.42 1wa8 h THR 48 CO 0.05 0.00 -0.08 0.00 -0.25 0.00 0.00 175.52 175.23 1wa8 h ALA 49 N 1.77 -0.23 0.21 6.62 0.00 -1.26 -2.19 119.26 124.18 1wa8 h ALA 49 Ca 0.17 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1wa8 h ALA 49 Cb 0.75 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.63 1wa8 h ALA 49 CO -0.00 -0.38 -0.10 0.00 0.00 0.00 0.00 179.25 178.76 1wa8 h ALA 50 N -0.05 -0.29 -0.99 0.00 0.00 0.16 -1.58 119.26 116.51 1wa8 h ALA 50 Ca -0.02 -0.21 0.14 0.00 0.00 0.00 0.00 54.91 54.82 1wa8 h ALA 50 Cb 0.51 0.11 -0.15 0.00 0.00 0.00 0.00 17.79 18.26 1wa8 h ALA 50 CO 0.04 -0.36 -0.43 0.37 0.00 0.00 0.00 179.25 178.87 1wa8 h GLN 51 N -0.89 -0.01 0.13 0.00 -0.00 0.33 2.04 115.11 116.72 1wa8 h GLN 51 Ca -0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 58.65 58.61 1wa8 h GLN 51 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 27.48 27.99 1wa8 h GLN 51 CO 0.05 -0.00 -0.06 0.00 0.00 0.00 0.00 178.83 178.81 1wa8 h ALA 52 N 1.19 -0.18 -0.48 3.38 0.00 -1.46 0.16 119.26 121.87 1wa8 h ALA 52 Ca 0.31 -0.06 0.14 0.00 0.00 0.00 0.00 54.91 55.30 1wa8 h ALA 52 Cb 0.56 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 1wa8 h ALA 52 CO -0.97 -0.57 0.35 0.00 0.00 0.00 0.00 179.25 178.05 1wa8 h ALA 53 N 0.64 2.45 0.24 0.00 0.00 0.68 0.14 119.26 123.41 1wa8 h ALA 53 Ca -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1wa8 h ALA 53 Cb 0.18 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1wa8 h ALA 53 CO 0.03 -0.59 -0.12 0.28 0.00 0.00 0.00 179.25 178.86 1wa8 h VAL 54 N 0.01 0.54 -0.26 0.00 2.07 0.42 -1.06 116.25 117.97 1wa8 h VAL 54 Ca 0.23 -0.94 0.06 0.00 0.82 0.00 0.00 66.70 66.87 1wa8 h VAL 54 Cb 0.91 0.90 -0.08 0.00 -1.52 0.00 0.00 31.29 31.51 1wa8 h VAL 54 CO -0.00 0.14 -0.32 0.58 0.02 0.00 0.00 177.57 177.98 1wa8 h VAL 55 N -0.96 0.26 -0.23 2.57 2.07 0.27 1.49 116.25 121.73 1wa8 h VAL 55 Ca -0.03 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.54 1wa8 h VAL 55 Cb 0.47 0.26 -0.05 0.00 -1.52 0.00 0.00 31.29 30.45 1wa8 h VAL 55 CO 0.05 0.00 -0.11 0.03 0.02 0.00 0.00 177.57 177.57 1wa8 h ARG 56 N -0.32 -0.07 -0.53 1.57 -0.00 -0.85 0.53 114.38 114.70 1wa8 h ARG 56 Ca 0.13 0.01 -0.00 0.00 -0.50 0.00 0.00 59.98 59.62 1wa8 h ARG 56 Cb 0.54 0.02 -0.03 0.00 0.00 0.00 0.00 29.97 30.50 1wa8 h ARG 56 CO -0.44 -0.05 0.33 0.35 0.00 0.00 0.00 179.97 180.16 1wa8 h PHE 57 N -0.08 0.69 0.41 3.04 3.57 0.04 -1.14 116.94 123.47 1wa8 h PHE 57 Ca 0.12 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.62 1wa8 h PHE 57 Cb 0.26 -0.23 -0.03 0.00 2.79 0.00 0.00 35.95 38.75 1wa8 h PHE 57 CO -0.28 0.46 -0.45 1.96 -2.23 0.00 0.00 178.31 177.77 1wa8 h GLN 58 N 0.71 -0.85 -0.77 1.11 4.20 0.28 0.90 115.11 120.69 1wa8 h GLN 58 Ca 0.19 0.06 0.16 0.00 0.06 0.00 0.00 58.65 59.12 1wa8 h GLN 58 Cb -0.04 0.19 -0.05 0.00 0.30 0.00 0.00 27.48 27.89 1wa8 h GLN 58 CO -0.04 -0.57 0.52 0.93 -0.67 0.00 0.00 178.83 179.00 1wa8 h GLU 59 N -0.88 0.37 0.00 1.46 4.39 -0.80 0.55 114.58 119.67 1wa8 h GLU 59 Ca -0.04 -0.02 -0.15 0.00 0.34 0.00 0.00 59.36 59.49 1wa8 h GLU 59 Cb 0.79 -0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 29.33 1wa8 h GLU 59 CO -0.09 0.25 -0.71 0.00 -1.16 0.00 0.00 179.01 177.30 1wa8 h ALA 60 N 1.64 0.75 0.31 3.43 0.00 -0.02 -2.99 119.26 122.37 1wa8 h ALA 60 Ca 0.38 -0.64 -0.00 0.00 0.00 0.00 0.00 54.91 54.65 1wa8 h ALA 60 Cb 0.93 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.59 1wa8 h ALA 60 CO -0.12 0.88 -0.31 0.00 0.00 0.00 0.00 179.25 179.71 1wa8 h ALA 61 N 1.29 -0.65 -0.16 0.00 0.00 0.62 0.13 119.26 120.49 1wa8 h ALA 61 Ca -0.01 -0.10 0.04 0.00 0.00 0.00 0.00 54.91 54.84 1wa8 h ALA 61 Cb 1.32 0.44 -0.04 0.00 0.00 0.00 0.00 17.79 19.51 1wa8 h ALA 61 CO 0.09 -0.90 -0.09 -0.91 0.00 0.00 0.00 179.25 177.44 1wa8 h ASN 62 N -0.65 -0.30 -1.00 0.00 2.35 -1.50 0.55 115.58 115.05 1wa8 h ASN 62 Ca -0.02 0.07 0.22 0.00 -0.55 0.00 0.00 56.30 56.02 1wa8 h ASN 62 Cb 0.59 0.16 -0.12 0.00 0.05 0.00 0.00 38.32 39.00 1wa8 h ASN 62 CO -0.06 -0.12 0.60 0.11 -1.65 0.00 0.00 177.43 176.31 1wa8 h LYS 63 N -0.08 0.65 -0.08 0.81 1.79 -1.31 1.78 116.57 120.12 1wa8 h LYS 63 Ca 0.09 -0.04 -0.20 0.00 -2.18 0.00 0.00 60.65 58.32 1wa8 h LYS 63 Cb 0.22 -0.15 0.00 0.00 -1.58 0.00 0.00 32.23 30.72 1wa8 h LYS 63 CO -0.21 0.43 -0.79 0.37 -1.08 0.00 0.00 179.45 178.17 1wa8 h GLN 64 N 0.66 0.51 -0.17 3.15 -0.00 0.10 -2.04 115.11 117.32 1wa8 h GLN 64 Ca 0.61 -0.44 -0.14 0.00 -0.00 0.00 0.00 58.65 58.68 1wa8 h GLN 64 Cb 1.06 0.10 -0.01 0.00 0.00 0.00 0.00 27.48 28.63 1wa8 h GLN 64 CO -0.43 1.07 -0.50 0.87 0.00 0.00 0.00 178.83 179.85 1wa8 h LYS 65 N 0.34 0.46 0.39 1.69 6.56 0.45 0.41 116.57 126.86 1wa8 h LYS 65 Ca -0.05 -0.27 -0.02 0.00 -1.06 0.00 0.00 60.65 59.25 1wa8 h LYS 65 Cb 1.39 0.02 0.00 0.00 -0.57 0.00 0.00 32.23 33.08 1wa8 h LYS 65 CO 0.14 0.86 -0.19 0.37 -2.06 0.00 0.00 179.45 178.57 1wa8 h GLN 66 N 0.37 -0.50 0.00 3.15 5.75 0.25 1.05 115.11 125.18 1wa8 h GLN 66 Ca 0.02 0.03 -0.07 0.00 -0.15 0.00 0.00 58.65 58.48 1wa8 h GLN 66 Cb 1.00 0.11 -0.01 0.00 1.07 0.00 0.00 27.48 29.65 1wa8 h GLN 66 CO 0.09 -0.20 -0.35 0.93 -2.65 0.00 0.00 178.83 176.65 1wa8 h GLU 67 N -0.81 0.00 -0.01 1.69 3.07 -1.38 0.45 114.58 117.59 1wa8 h GLU 67 Ca -0.05 0.00 -0.09 0.00 -0.50 0.00 0.00 59.36 58.71 1wa8 h GLU 67 Cb 0.53 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 28.45 1wa8 h GLU 67 CO 0.09 0.35 -0.36 1.25 -1.40 0.00 0.00 179.01 178.94 1wa8 h LEU 68 N 0.00 0.33 0.05 1.33 5.85 -0.06 -1.90 115.31 120.91 1wa8 h LEU 68 Ca -0.00 -0.75 -0.00 0.00 0.84 0.00 0.00 57.88 57.96 1wa8 h LEU 68 Cb 0.70 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.63 1wa8 h LEU 68 CO 0.04 1.04 -0.02 -0.78 -0.34 0.00 0.00 178.44 178.38 1wa8 h ASP 69 N -0.34 -0.06 -0.52 1.25 3.58 0.13 0.73 116.42 121.21 1wa8 h ASP 69 Ca -0.04 -0.36 0.10 0.00 0.42 0.00 0.00 57.03 57.15 1wa8 h ASP 69 Cb 1.08 0.01 -0.08 0.00 1.72 0.00 0.00 39.33 42.06 1wa8 h ASP 69 CO 0.07 0.34 0.03 1.05 -2.88 0.00 0.00 179.24 177.84 1wa8 h GLU 70 N -0.46 0.14 0.16 0.28 4.11 -0.20 1.01 114.58 119.63 1wa8 h GLU 70 Ca -0.01 -0.01 -0.01 0.00 0.07 0.00 0.00 59.36 59.41 1wa8 h GLU 70 Cb 0.41 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.63 1wa8 h GLU 70 CO 0.01 0.09 -0.08 0.82 0.07 0.00 0.00 179.01 179.93 1wa8 h ILE 71 N 0.14 0.91 0.00 -1.06 2.04 -1.30 1.24 117.51 119.48 1wa8 h ILE 71 Ca 0.26 -0.30 0.00 0.00 1.00 0.00 0.00 64.86 65.82 1wa8 h ILE 71 Cb 0.39 1.10 0.00 0.00 -0.74 0.00 0.00 36.82 37.57 1wa8 h ILE 71 CO -0.41 0.07 0.00 0.77 0.00 0.00 0.00 178.15 178.58 1wa8 h SER 72 N -0.36 0.00 0.27 1.72 4.64 0.08 -0.70 113.55 119.19 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 0.28 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.32 1wa8 h SER 72 CO 0.04 0.00 -1.99 0.41 -0.87 0.00 0.00 176.83 174.42 1wa8 n THR 73 N -2.92 1.57 -0.07 2.95 -1.04 0.34 -4.00 114.28 111.11 1wa8 n THR 73 Ca -0.02 -0.77 -0.08 0.00 -2.04 0.00 0.00 64.05 61.13 1wa8 n THR 73 Cb 0.08 -1.03 -0.02 0.00 -1.82 0.00 0.00 70.33 67.54 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 -0.99 -0.42 8.00 2.35 0.31 0.13 115.58 124.97 1wa8 h ASN 74 Ca -0.40 0.17 0.07 0.00 -0.55 0.00 0.00 56.30 55.59 1wa8 h ASN 74 Cb 2.07 0.45 -0.06 0.00 0.05 0.00 0.00 38.32 40.83 1wa8 h ASN 74 CO 0.05 -0.32 0.05 0.40 -1.65 0.00 0.00 177.43 175.96 1wa8 h ILE 75 N -0.29 0.73 -0.93 2.81 5.03 -1.72 0.22 117.51 123.37 1wa8 h ILE 75 Ca 0.14 -0.06 0.17 0.00 -0.12 0.00 0.00 64.86 65.00 1wa8 h ILE 75 Cb 0.52 0.56 -0.10 0.00 -3.03 0.00 0.00 36.82 34.77 1wa8 h ILE 75 CO -0.46 0.03 0.53 0.03 -0.68 0.00 0.00 178.15 177.60 1wa8 h ARG 76 N 0.16 0.69 0.00 2.37 3.08 -1.17 0.76 114.38 120.27 1wa8 h ARG 76 Ca 0.21 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.21 1wa8 h ARG 76 Cb 0.28 -0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.17 1wa8 h ARG 76 CO -0.30 0.45 0.00 1.96 -1.07 0.00 0.00 179.97 181.01 1wa8 h GLN 77 N 0.71 0.00 0.00 0.04 1.08 0.11 -2.88 115.11 114.17 1wa8 h GLN 77 Ca 0.52 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.71 1wa8 h GLN 77 Cb 0.76 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.19 1wa8 h GLN 77 CO -0.37 0.00 -0.04 0.00 -0.95 0.00 0.00 178.83 177.47 1wa8 h ALA 78 N 2.12 1.12 0.00 3.87 0.00 0.36 -3.45 119.26 123.29 1wa8 h ALA 78 Ca 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1wa8 h ALA 78 Cb 0.76 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.54 1wa8 h ALA 78 CO 0.00 0.05 0.00 0.41 0.00 0.00 0.00 179.25 179.71 1wa8 n GLY 79 N -0.67 1.74 3.35 0.00 0.00 -1.09 -4.96 105.19 103.57 1wa8 n GLY 79 Ca -0.02 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.54 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 5.39 0.00 1.61 1.01 -1.20 -4.61 120.40 120.60 1wa8 s VAL 80 Ca 0.00 -2.19 0.00 0.00 0.00 0.00 0.00 61.98 59.79 1wa8 s VAL 80 Cb 0.00 -4.53 0.00 0.00 0.00 0.00 0.00 36.38 31.85 1wa8 s VAL 80 CO 0.00 -1.12 0.46 0.00 0.00 0.00 0.00 175.10 174.43 1wa8 n GLN 81 N 4.64 0.00 -3.08 2.72 10.64 -1.26 -4.49 117.38 126.55 1wa8 n GLN 81 Ca 0.14 -0.45 -0.12 0.00 -1.83 0.00 0.00 57.00 54.73 1wa8 n GLN 81 Cb 0.47 -0.44 -0.04 0.00 -0.86 0.00 0.00 30.24 29.38 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 0.00 -0.65 0.22 2.61 1.13 -1.26 -4.96 117.35 114.44 1wa8 s TYR 82 Ca 0.00 -1.04 0.00 0.00 -1.41 0.00 0.00 57.07 54.62 1wa8 s TYR 82 Cb 0.00 -0.15 0.00 0.00 -1.10 0.00 0.00 41.96 40.71 1wa8 s TYR 82 CO 0.00 -1.09 0.00 0.45 -2.51 0.00 0.00 175.55 172.40 1wa8 n SER 83 N 3.25 0.29 -1.04 -0.18 2.88 -1.26 -4.79 113.62 112.77 1wa8 n SER 83 Ca 0.20 0.37 0.03 0.00 -1.33 0.00 0.00 58.87 58.14 1wa8 n SER 83 Cb 0.52 0.14 0.17 0.00 -0.75 0.00 0.00 64.21 64.30 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 -3.48 2.58 -0.81 -1.46 1.74 -1.26 -4.61 116.66 109.37 1wa8 n ARG 84 Ca 0.00 -1.35 -0.22 0.00 -0.77 0.00 0.00 57.85 55.51 1wa8 n ARG 84 Cb 0.00 -1.76 -0.04 0.00 -1.02 0.00 0.00 32.46 29.64 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 0.30 5.12 -0.10 7.54 0.00 -1.26 -3.97 120.51 128.14 1wa8 n ALA 85 Ca 0.12 -2.07 -0.18 0.00 0.00 0.00 0.00 53.44 51.31 1wa8 n ALA 85 Cb 0.61 -2.92 -0.13 0.00 0.00 0.00 0.00 19.45 17.02 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 3.80 1.79 -0.55 0.00 8.00 -1.26 -4.18 116.55 124.14 1wa8 n ASP 86 Ca 0.47 -0.06 0.06 0.00 0.71 0.00 0.00 54.79 55.97 1wa8 n ASP 86 Cb 0.24 -0.34 0.21 0.00 -0.02 0.00 0.00 41.12 41.20 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 -3.24 1.70 -0.21 -1.24 2.13 -1.25 -4.13 120.64 114.40 1wa8 n GLU 87 Ca -0.42 -1.08 0.25 0.00 0.66 0.00 0.00 57.16 56.57 1wa8 n GLU 87 Cb 1.02 -1.28 0.64 0.00 0.27 0.00 0.00 31.44 32.09 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 1.85 0.16 -0.72 5.31 4.22 -1.85 1.51 114.58 125.06 1wa8 h GLU 88 Ca 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 59.36 59.43 1wa8 h GLU 88 Cb 0.42 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.63 1wa8 h GLU 88 CO 0.00 0.10 0.00 0.94 -2.18 0.00 0.00 179.01 177.87 1wa8 n GLN 89 N -4.38 3.23 -0.40 1.92 7.27 -1.26 -4.45 117.38 119.31 1wa8 n GLN 89 Ca 0.19 -1.87 0.34 0.00 0.07 0.00 0.00 57.00 55.73 1wa8 n GLN 89 Cb 0.86 -1.90 0.61 0.00 2.41 0.00 0.00 30.24 32.22 1wa8 n GLN 89 CO 0.00 0.00 0.00 -0.56 0.07 0.00 0.00 177.06 176.57 1wa8 h GLN 90 N 2.42 0.09 -0.72 3.69 3.07 0.19 0.38 115.11 124.22 1wa8 h GLN 90 Ca 0.00 -0.01 0.12 0.00 0.09 0.00 0.00 58.65 58.86 1wa8 h GLN 90 Cb 1.32 -0.02 -0.13 0.00 0.08 0.00 0.00 27.48 28.73 1wa8 h GLN 90 CO 0.27 0.06 -0.33 0.37 0.09 0.00 0.00 178.83 179.29 1wa8 h GLN 91 N 0.09 -0.09 -0.94 0.06 4.15 -1.81 0.27 115.11 116.84 1wa8 h GLN 91 Ca 0.82 0.01 0.09 0.00 0.77 0.00 0.00 58.65 60.34 1wa8 h GLN 91 Cb 2.38 0.02 -0.12 0.00 0.21 0.00 0.00 27.48 29.97 1wa8 h GLN 91 CO -0.55 -0.06 -0.56 0.00 -1.93 0.00 0.00 178.83 175.72 1wa8 h ALA 92 N 1.20 -0.49 0.00 3.38 0.00 -0.61 -0.13 119.26 122.62 1wa8 h ALA 92 Ca 0.28 0.12 -0.53 0.00 0.00 0.00 0.00 54.91 54.79 1wa8 h ALA 92 Cb 0.57 1.31 0.02 0.00 0.00 0.00 0.00 17.79 19.69 1wa8 h ALA 92 CO -0.78 -0.94 3.03 -0.11 0.00 0.00 0.00 179.25 180.45 1wa8 n LEU 93 N -5.29 6.24 -0.09 0.00 0.00 0.08 -4.29 117.00 113.67 1wa8 n LEU 93 Ca 0.02 -3.47 -0.22 0.00 0.00 0.00 0.00 56.01 52.34 1wa8 n LEU 93 Cb 0.28 -1.29 -0.12 0.00 0.00 0.00 0.00 43.42 42.29 1wa8 n LEU 93 CO -0.14 1.02 -0.62 -1.20 0.00 0.00 0.00 177.39 176.45 1wa8 n SER 94 N 4.52 1.91 -0.19 1.96 7.64 -0.06 -3.24 113.62 126.16 1wa8 n SER 94 Ca 0.57 0.38 -0.08 0.00 1.01 0.00 0.00 58.87 60.74 1wa8 n SER 94 Cb 0.21 -0.94 0.02 0.00 -1.01 0.00 0.00 64.21 62.49 1wa8 n SER 94 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 1wa8 h SER 95 N -0.81 0.79 -0.54 6.43 4.64 -1.84 -2.03 113.55 120.18 1wa8 h SER 95 Ca -0.38 -0.19 -0.24 0.00 -0.47 0.00 0.00 61.79 60.50 1wa8 h SER 95 Cb 1.45 -0.21 -0.14 0.00 -0.31 0.00 0.00 62.40 63.19 1wa8 h SER 95 CO -0.17 0.77 0.31 1.67 -0.87 0.00 0.00 176.83 178.54 1wa8 n GLN 96 N -4.47 2.09 -0.86 4.77 7.27 -1.26 -4.97 117.38 119.95 1wa8 n GLN 96 Ca 0.03 -1.82 -0.36 0.00 0.07 0.00 0.00 57.00 54.92 1wa8 n GLN 96 Cb 0.19 -1.76 0.09 0.00 2.41 0.00 0.00 30.24 31.17 1wa8 n GLN 96 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1wa8 n MET 97 N -0.30 -0.60 0.00 3.69 0.00 -0.77 -4.99 117.12 114.16 1wa8 n MET 97 Ca 0.32 -0.17 0.00 0.00 0.00 0.00 0.00 57.70 57.85 1wa8 n MET 97 Cb 1.12 -1.35 0.00 0.00 0.00 0.00 0.00 33.22 32.99 1wa8 n MET 97 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 1wa8 n GLY 98 N 2.75 0.83 0.86 3.17 0.00 -1.26 -5.06 105.19 106.47 1wa8 n GLY 98 Ca -0.00 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.13 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65