#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 0.52 -3.19 0.00 4.07 -1.26 -4.79 120.64 116.00 1wa8 n GLU 2 Ca 0.00 0.42 -0.19 0.00 -0.06 0.00 0.00 57.16 57.32 1wa8 n GLU 2 Cb 0.00 -1.61 -0.04 0.00 -0.06 0.00 0.00 31.44 29.73 1wa8 n GLU 2 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1wa8 n MET 3 N -4.47 0.99 -0.11 5.31 0.00 -1.26 -4.80 117.12 112.78 1wa8 n MET 3 Ca -0.23 -3.39 -0.18 0.00 0.00 0.00 0.00 57.70 53.89 1wa8 n MET 3 Cb 0.54 -1.64 -0.06 0.00 0.00 0.00 0.00 33.22 32.06 1wa8 n MET 3 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 175.97 177.14 1wa8 n LYS 4 N 0.47 0.55 0.00 3.17 4.81 -1.26 -4.59 118.16 121.32 1wa8 n LYS 4 Ca 0.24 0.25 0.11 0.00 -0.87 0.00 0.00 58.31 58.04 1wa8 n LYS 4 Cb 0.63 -1.47 0.01 0.00 0.02 0.00 0.00 35.03 34.22 1wa8 n LYS 4 CO 0.00 0.00 0.00 0.25 1.17 0.00 0.00 177.40 178.82 1wa8 n THR 5 N -4.37 0.00 -1.68 3.15 -2.24 -1.26 -4.54 114.28 103.34 1wa8 n THR 5 Ca -0.32 -0.02 -0.63 0.00 -2.27 0.00 0.00 64.05 60.82 1wa8 n THR 5 Cb 0.68 0.77 -0.09 0.00 -2.10 0.00 0.00 70.33 69.59 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 -1.41 1.29 0.02 3.42 9.92 -1.26 -4.59 116.55 123.94 1wa8 n ASP 6 Ca 0.05 1.15 0.22 0.00 -0.53 0.00 0.00 54.79 55.68 1wa8 n ASP 6 Cb 0.34 -0.97 0.66 0.00 -0.64 0.00 0.00 41.12 40.51 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 5.11 2.32 -0.02 2.24 0.00 -1.88 0.87 119.26 127.89 1wa8 h ALA 7 Ca -0.46 -0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.33 1wa8 h ALA 7 Cb 1.37 0.04 0.01 0.00 0.00 0.00 0.00 17.79 19.21 1wa8 h ALA 7 CO 0.90 -0.95 -0.37 0.00 0.00 0.00 0.00 179.25 178.83 1wa8 h ALA 8 N 1.21 0.08 -0.22 0.00 0.00 -1.84 -1.84 119.26 116.65 1wa8 h ALA 8 Ca 0.27 -0.49 -0.10 0.00 0.00 0.00 0.00 54.91 54.59 1wa8 h ALA 8 Cb 1.59 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.38 1wa8 h ALA 8 CO -0.00 0.19 -0.30 0.00 0.00 0.00 0.00 179.25 179.14 1wa8 h THR 9 N -0.28 1.28 0.46 0.00 1.03 0.20 -1.33 112.91 114.27 1wa8 h THR 9 Ca -0.04 -1.35 -0.02 0.00 -0.01 0.00 0.00 66.41 64.99 1wa8 h THR 9 Cb 1.08 1.45 0.00 0.00 -1.07 0.00 0.00 68.15 69.61 1wa8 h THR 9 CO 0.07 0.42 -0.22 -0.07 -0.01 0.00 0.00 175.52 175.72 1wa8 h LEU 10 N 0.38 -0.52 -2.24 0.00 3.38 -0.22 -1.06 115.31 115.02 1wa8 h LEU 10 Ca 0.05 -0.08 0.04 0.00 0.09 0.00 0.00 57.88 57.98 1wa8 h LEU 10 Cb 0.72 0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.60 1wa8 h LEU 10 CO 0.06 -0.19 0.14 0.00 0.09 0.00 0.00 178.44 178.54 1wa8 h ALA 11 N -0.47 1.82 -0.33 1.53 0.00 -1.29 4.21 119.26 124.73 1wa8 h ALA 11 Ca -0.06 -0.01 -0.16 0.00 0.00 0.00 0.00 54.91 54.68 1wa8 h ALA 11 Cb 0.57 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 1wa8 h ALA 11 CO 0.10 -0.22 -0.43 0.37 0.00 0.00 0.00 179.25 179.07 1wa8 h GLN 12 N 0.00 0.88 0.00 0.00 5.75 -0.79 0.16 115.11 121.11 1wa8 h GLN 12 Ca 0.07 -0.50 -0.26 0.00 -0.15 0.00 0.00 58.65 57.80 1wa8 h GLN 12 Cb 0.36 0.04 -0.05 0.00 1.07 0.00 0.00 27.48 28.90 1wa8 h GLN 12 CO -0.00 1.14 -1.84 -0.85 -2.65 0.00 0.00 178.83 174.63 1wa8 n GLU 13 N -4.08 0.65 0.08 1.69 0.28 0.12 -4.01 120.64 115.37 1wa8 n GLU 13 Ca -0.03 0.16 -0.05 0.00 -0.16 0.00 0.00 57.16 57.08 1wa8 n GLU 13 Cb 0.57 -1.70 0.14 0.00 1.43 0.00 0.00 31.44 31.87 1wa8 n GLU 13 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1wa8 h ALA 14 N 1.18 0.89 -0.23 -1.84 0.00 0.80 -2.36 119.26 117.70 1wa8 h ALA 14 Ca -0.31 -0.51 -0.05 0.00 0.00 0.00 0.00 54.91 54.04 1wa8 h ALA 14 Cb 1.90 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 19.59 1wa8 h ALA 14 CO 0.05 0.69 -0.07 0.78 0.00 0.00 0.00 179.25 180.71 1wa8 h GLY 15 N 1.38 0.38 2.00 0.00 0.00 -1.10 0.31 103.07 106.04 1wa8 h GLY 15 Ca 0.00 -0.23 -0.17 0.00 0.00 0.00 0.00 47.33 46.93 1wa8 h GLY 15 CO 0.09 0.21 -0.82 -0.57 0.00 0.00 0.00 176.54 175.45 1wa8 h ASN 16 N 0.34 0.00 0.14 0.19 -1.24 -1.64 -3.30 115.58 110.07 1wa8 h ASN 16 Ca 0.07 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 57.08 1wa8 h ASN 16 Cb 0.34 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.40 1wa8 h ASN 16 CO 0.02 0.82 -0.07 0.15 -1.29 0.00 0.00 177.43 177.05 1wa8 h PHE 17 N 0.00 -0.18 -1.09 0.67 3.57 -0.80 -3.21 116.94 115.90 1wa8 h PHE 17 Ca -0.01 -0.00 0.40 0.00 3.53 0.00 0.00 57.97 61.88 1wa8 h PHE 17 Cb 1.53 0.06 -0.13 0.00 2.79 0.00 0.00 35.95 40.20 1wa8 h PHE 17 CO 0.00 0.14 0.67 0.39 -2.23 0.00 0.00 178.31 177.28 1wa8 n GLU 18 N -4.88 -0.04 -0.10 1.11 1.02 0.99 0.31 120.64 119.06 1wa8 n GLU 18 Ca -0.05 1.11 -0.11 0.00 -0.02 0.00 0.00 57.16 58.08 1wa8 n GLU 18 Cb 0.20 -2.13 -0.04 0.00 -0.02 0.00 0.00 31.44 29.45 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 0.53 -0.41 3.49 2.43 -1.64 -1.74 114.38 117.05 1wa8 h ARG 19 Ca 0.75 -0.20 -0.02 0.00 -0.81 0.00 0.00 59.98 59.70 1wa8 h ARG 19 Cb 2.29 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 31.78 1wa8 h ARG 19 CO -0.48 0.72 0.17 0.82 -1.51 0.00 0.00 179.97 179.69 1wa8 h ILE 20 N 0.30 1.19 -0.00 1.20 2.04 0.48 0.25 117.51 122.98 1wa8 h ILE 20 Ca 0.07 -0.59 0.03 0.00 1.00 0.00 0.00 64.86 65.38 1wa8 h ILE 20 Cb 0.52 0.82 -0.05 0.00 -0.74 0.00 0.00 36.82 37.37 1wa8 h ILE 20 CO 0.02 0.21 -0.28 0.77 0.00 0.00 0.00 178.15 178.88 1wa8 h SER 21 N 0.51 -0.84 -0.30 1.72 4.64 -0.66 1.01 113.55 119.63 1wa8 h SER 21 Ca 0.14 0.11 -0.01 0.00 -0.47 0.00 0.00 61.79 61.56 1wa8 h SER 21 Cb 0.18 0.34 -0.01 0.00 -0.31 0.00 0.00 62.40 62.59 1wa8 h SER 21 CO -0.01 -0.35 0.16 1.23 -0.87 0.00 0.00 176.83 176.99 1wa8 h GLY 22 N -0.43 0.45 1.42 -0.77 0.00 -1.15 -0.53 103.07 102.07 1wa8 h GLY 22 Ca 0.06 -0.21 0.01 0.00 0.00 0.00 0.00 47.33 47.20 1wa8 h GLY 22 CO -0.25 0.20 0.37 -0.55 0.00 0.00 0.00 176.54 176.31 1wa8 h ASP 23 N 0.36 0.61 -0.27 0.19 5.19 0.01 1.06 116.42 123.56 1wa8 h ASP 23 Ca 0.10 -0.01 -0.04 0.00 -0.62 0.00 0.00 57.03 56.46 1wa8 h ASP 23 Cb 0.07 -0.15 -0.01 0.00 0.18 0.00 0.00 39.33 39.42 1wa8 h ASP 23 CO -0.02 0.44 0.01 -0.07 -3.12 0.00 0.00 179.24 176.48 1wa8 h LEU 24 N 0.72 0.46 -0.51 1.55 3.38 0.17 0.56 115.31 121.63 1wa8 h LEU 24 Ca 0.21 -0.30 -0.15 0.00 0.09 0.00 0.00 57.88 57.73 1wa8 h LEU 24 Cb -0.03 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.59 1wa8 h LEU 24 CO -0.05 0.64 -0.42 0.50 0.09 0.00 0.00 178.44 179.20 1wa8 h LYS 25 N 0.26 0.74 0.68 1.13 3.64 -0.12 -1.35 116.57 121.55 1wa8 h LYS 25 Ca 0.08 -0.40 -0.03 0.00 -1.27 0.00 0.00 60.65 59.03 1wa8 h LYS 25 Cb 0.40 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.24 1wa8 h LYS 25 CO 0.01 1.02 -0.35 1.15 -2.27 0.00 0.00 179.45 179.02 1wa8 h THR 26 N 0.60 0.29 -0.35 1.00 2.02 0.13 0.08 112.91 116.69 1wa8 h THR 26 Ca 0.04 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.26 1wa8 h THR 26 Cb 0.97 0.29 -0.04 0.00 -1.74 0.00 0.00 68.15 67.64 1wa8 h THR 26 CO 0.09 0.00 0.13 1.56 0.37 0.00 0.00 175.52 177.67 1wa8 h GLN 27 N -0.94 0.27 -0.99 6.66 1.08 -0.90 -0.50 115.11 119.79 1wa8 h GLN 27 Ca -0.09 -0.02 0.16 0.00 -1.45 0.00 0.00 58.65 57.25 1wa8 h GLN 27 Cb 0.73 -0.06 -0.09 0.00 -0.05 0.00 0.00 27.48 28.00 1wa8 h GLN 27 CO 0.14 0.18 0.62 0.82 -0.95 0.00 0.00 178.83 179.64 1wa8 h ILE 28 N 0.28 0.80 -0.58 2.54 2.04 -1.09 0.24 117.51 121.75 1wa8 h ILE 28 Ca 0.16 -0.29 -0.08 0.00 1.00 0.00 0.00 64.86 65.64 1wa8 h ILE 28 Cb 0.12 -0.12 -0.02 0.00 -0.74 0.00 0.00 36.82 36.07 1wa8 h ILE 28 CO -0.15 0.15 0.04 -0.78 0.00 0.00 0.00 178.15 177.41 1wa8 h ASP 29 N 0.84 0.97 -0.27 1.72 3.58 0.40 -1.12 116.42 122.55 1wa8 h ASP 29 Ca 0.53 -0.29 0.05 0.00 0.42 0.00 0.00 57.03 57.75 1wa8 h ASP 29 Cb 0.73 -0.26 -0.05 0.00 1.72 0.00 0.00 39.33 41.47 1wa8 h ASP 29 CO -0.31 1.02 -0.07 1.56 -2.88 0.00 0.00 179.24 178.56 1wa8 h GLN 30 N 0.89 -0.00 0.72 0.28 1.08 0.93 0.34 115.11 119.35 1wa8 h GLN 30 Ca 0.17 0.00 -0.04 0.00 -1.45 0.00 0.00 58.65 57.33 1wa8 h GLN 30 Cb 0.50 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 27.94 1wa8 h GLN 30 CO 0.02 -0.00 -0.35 0.28 -0.95 0.00 0.00 178.83 177.83 1wa8 h VAL 31 N -0.00 0.25 -1.07 -0.54 2.07 -1.09 1.61 116.25 117.48 1wa8 h VAL 31 Ca 0.13 -0.10 0.29 0.00 0.82 0.00 0.00 66.70 67.84 1wa8 h VAL 31 Cb 0.20 0.28 -0.11 0.00 -1.52 0.00 0.00 31.29 30.14 1wa8 h VAL 31 CO -0.28 0.01 0.67 -0.33 0.02 0.00 0.00 177.57 177.67 1wa8 h GLU 32 N -1.04 0.37 0.04 1.57 5.08 -0.91 1.67 114.58 121.36 1wa8 h GLU 32 Ca -0.10 -0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.24 1wa8 h GLU 32 Cb 0.76 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.93 1wa8 h GLU 32 CO 0.16 0.25 -0.02 0.77 -1.00 0.00 0.00 179.01 179.17 1wa8 h SER 33 N 0.38 -0.04 -0.66 1.42 0.02 0.15 -3.29 113.55 111.54 1wa8 h SER 33 Ca 0.64 -0.40 0.11 0.00 -0.84 0.00 0.00 61.79 61.30 1wa8 h SER 33 Cb 1.60 0.01 -0.08 0.00 0.14 0.00 0.00 62.40 64.08 1wa8 h SER 33 CO -0.37 0.64 0.25 0.74 -1.14 0.00 0.00 176.83 176.95 1wa8 h THR 34 N -0.99 0.74 -0.31 -2.27 2.02 0.35 0.51 112.91 112.96 1wa8 h THR 34 Ca -0.00 -0.15 0.09 0.00 0.77 0.00 0.00 66.41 67.12 1wa8 h THR 34 Cb 0.44 0.28 -0.01 0.00 -1.74 0.00 0.00 68.15 67.11 1wa8 h THR 34 CO 0.01 0.08 0.50 0.00 0.37 0.00 0.00 175.52 176.48 1wa8 h ALA 35 N 1.46 1.93 -0.67 6.16 0.00 0.23 0.13 119.26 128.49 1wa8 h ALA 35 Ca 0.34 -0.01 0.10 0.00 0.00 0.00 0.00 54.91 55.34 1wa8 h ALA 35 Cb 0.45 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.19 1wa8 h ALA 35 CO -0.34 -0.66 0.30 0.78 0.00 0.00 0.00 179.25 179.33 1wa8 h GLY 36 N 0.00 0.99 2.00 0.00 0.00 -0.03 0.56 103.07 106.59 1wa8 h GLY 36 Ca 0.15 -0.18 -0.04 0.00 0.00 0.00 0.00 47.33 47.26 1wa8 h GLY 36 CO -0.00 0.01 -0.17 1.76 0.00 0.00 0.00 176.54 178.14 1wa8 h SER 37 N 0.51 0.00 0.03 0.19 0.02 -0.85 -1.71 113.55 111.74 1wa8 h SER 37 Ca 0.34 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.29 1wa8 h SER 37 Cb 0.40 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.94 1wa8 h SER 37 CO -0.29 0.17 -0.02 -0.07 -1.14 0.00 0.00 176.83 175.48 1wa8 h LEU 38 N 0.00 -0.04 -1.77 5.07 -0.00 -0.55 -3.26 115.31 114.77 1wa8 h LEU 38 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.88 1wa8 h LEU 38 Cb 0.71 0.01 0.00 0.00 -0.00 0.00 0.00 40.66 41.38 1wa8 h LEU 38 CO 0.02 0.09 0.31 0.06 -0.00 0.00 0.00 178.44 178.92 1wa8 h GLN 39 N -0.28 0.00 -0.03 1.13 3.07 -0.13 1.29 115.11 120.16 1wa8 h GLN 39 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1wa8 h GLN 39 Cb 0.03 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.59 1wa8 h GLN 39 CO 0.01 0.00 0.00 0.41 0.09 0.00 0.00 178.83 179.34 1wa8 n GLY 40 N -1.23 -0.60 3.43 0.06 0.00 -0.64 -4.67 105.19 101.54 1wa8 n GLY 40 Ca -0.02 -0.25 -0.01 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.96 0.52 -0.24 1.61 0.74 0.44 -5.03 119.66 115.74 1wa8 s GLN 41 Ca 0.37 1.24 -0.26 0.00 0.05 0.00 0.00 55.36 56.76 1wa8 s GLN 41 Cb 0.18 0.64 0.10 0.00 1.10 0.00 0.00 33.01 35.03 1wa8 s GLN 41 CO 0.29 -0.33 0.87 -1.58 -0.55 0.00 0.00 175.29 174.00 1wa8 s TRP 42 N 2.83 -0.61 -0.26 1.67 0.23 -1.26 -4.77 118.94 116.77 1wa8 s TRP 42 Ca 0.02 1.41 -0.02 0.00 -2.03 0.00 0.00 56.10 55.48 1wa8 s TRP 42 Cb -0.13 0.34 0.08 0.00 0.03 0.00 0.00 33.47 33.79 1wa8 s TRP 42 CO -0.18 -0.34 0.07 1.03 0.96 0.00 0.00 176.95 178.49 1wa8 s ARG 43 N 0.02 0.65 0.00 4.98 1.81 -1.26 -4.81 118.95 120.34 1wa8 s ARG 43 Ca 0.00 -0.74 0.00 0.00 -1.72 0.00 0.00 55.73 53.27 1wa8 s ARG 43 Cb -0.04 -1.95 0.00 0.00 -0.45 0.00 0.00 34.95 32.51 1wa8 s ARG 43 CO -0.01 -0.84 0.00 0.41 -0.68 0.00 0.00 175.30 174.18 1wa8 n GLY 44 N 4.97 0.43 0.04 -3.53 0.00 -1.26 -4.43 105.19 101.42 1wa8 n GLY 44 Ca -0.06 -1.47 0.11 0.00 0.00 0.00 0.00 46.02 44.60 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 0.14 3.15 -0.18 4.61 0.00 -1.26 -4.06 120.51 122.91 1wa8 n ALA 45 Ca 0.00 -0.41 0.23 0.00 0.00 0.00 0.00 53.44 53.26 1wa8 n ALA 45 Cb 0.00 -0.94 0.62 0.00 0.00 0.00 0.00 19.45 19.14 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 2.33 2.51 0.13 0.00 0.00 -1.96 0.64 119.26 122.90 1wa8 h ALA 46 Ca 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1wa8 h ALA 46 Cb 0.84 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.65 1wa8 h ALA 46 CO 0.00 -0.76 -0.06 0.78 0.00 0.00 0.00 179.25 179.21 1wa8 h GLY 47 N 0.18 -0.18 0.76 0.00 0.00 -1.87 -0.35 103.07 101.61 1wa8 h GLY 47 Ca 0.41 0.07 0.17 0.00 0.00 0.00 0.00 47.33 47.98 1wa8 h GLY 47 CO -0.08 -0.06 0.46 -0.91 0.00 0.00 0.00 176.54 175.95 1wa8 h THR 48 N -0.31 0.57 -0.01 4.70 1.35 -1.67 1.75 112.91 119.29 1wa8 h THR 48 Ca -0.02 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.84 1wa8 h THR 48 Cb 0.13 0.67 0.00 0.00 -1.73 0.00 0.00 68.15 67.22 1wa8 h THR 48 CO 0.03 0.00 -0.02 0.00 -0.25 0.00 0.00 175.52 175.28 1wa8 h ALA 49 N 1.62 0.02 0.12 6.62 0.00 0.26 -2.11 119.26 125.78 1wa8 h ALA 49 Ca 0.27 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1wa8 h ALA 49 Cb 1.19 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.98 1wa8 h ALA 49 CO -0.00 -0.19 -0.06 0.00 0.00 0.00 0.00 179.25 179.00 1wa8 h ALA 50 N 0.45 -0.16 -0.72 0.00 0.00 0.89 -2.13 119.26 117.59 1wa8 h ALA 50 Ca 0.00 -0.25 0.11 0.00 0.00 0.00 0.00 54.91 54.77 1wa8 h ALA 50 Cb 0.58 0.06 -0.12 0.00 0.00 0.00 0.00 17.79 18.31 1wa8 h ALA 50 CO 0.00 -0.29 -0.43 0.37 0.00 0.00 0.00 179.25 178.90 1wa8 h GLN 51 N -0.76 -0.14 -0.31 0.00 -0.00 0.24 2.29 115.11 116.43 1wa8 h GLN 51 Ca -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 58.65 58.64 1wa8 h GLN 51 Cb 0.55 0.03 -0.02 0.00 0.00 0.00 0.00 27.48 28.04 1wa8 h GLN 51 CO 0.03 -0.09 0.19 0.00 0.00 0.00 0.00 178.83 178.96 1wa8 h ALA 52 N 0.83 1.76 -0.07 3.38 0.00 -1.45 0.86 119.26 124.58 1wa8 h ALA 52 Ca 0.22 -0.03 -0.16 0.00 0.00 0.00 0.00 54.91 54.94 1wa8 h ALA 52 Cb 0.55 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1wa8 h ALA 52 CO -0.78 0.22 -0.65 0.00 0.00 0.00 0.00 179.25 178.03 1wa8 h ALA 53 N 1.79 0.77 0.04 0.00 0.00 0.21 -0.08 119.26 121.99 1wa8 h ALA 53 Ca 0.11 -0.57 -0.23 0.00 0.00 0.00 0.00 54.91 54.22 1wa8 h ALA 53 Cb -0.03 -0.08 0.02 0.00 0.00 0.00 0.00 17.79 17.70 1wa8 h ALA 53 CO -0.02 0.76 -0.90 0.28 0.00 0.00 0.00 179.25 179.36 1wa8 h VAL 54 N 0.19 1.36 0.18 0.00 2.07 0.52 -1.48 116.25 119.09 1wa8 h VAL 54 Ca -0.01 -2.26 -0.01 0.00 0.82 0.00 0.00 66.70 65.24 1wa8 h VAL 54 Cb 1.18 2.61 0.00 0.00 -1.52 0.00 0.00 31.29 33.57 1wa8 h VAL 54 CO 0.10 0.68 -0.09 1.62 0.02 0.00 0.00 177.57 179.90 1wa8 h VAL 55 N 0.11 0.87 -0.35 2.57 3.04 0.69 0.92 116.25 124.10 1wa8 h VAL 55 Ca -0.12 -0.25 0.03 0.00 -1.01 0.00 0.00 66.70 65.34 1wa8 h VAL 55 Cb 1.60 1.02 -0.03 0.00 -2.01 0.00 0.00 31.29 31.87 1wa8 h VAL 55 CO 0.18 0.06 0.18 0.03 -1.01 0.00 0.00 177.57 177.00 1wa8 h ARG 56 N -0.37 0.35 -0.57 4.17 -0.00 -1.09 0.78 114.38 117.65 1wa8 h ARG 56 Ca -0.03 -0.02 -0.06 0.00 -0.50 0.00 0.00 59.98 59.37 1wa8 h ARG 56 Cb 0.29 -0.08 -0.02 0.00 0.00 0.00 0.00 29.97 30.15 1wa8 h ARG 56 CO 0.04 0.23 0.13 0.35 0.00 0.00 0.00 179.97 180.72 1wa8 h PHE 57 N 0.36 0.97 0.66 3.04 3.57 -1.10 -1.92 116.94 122.52 1wa8 h PHE 57 Ca 0.15 -0.12 -0.03 0.00 3.53 0.00 0.00 57.97 61.50 1wa8 h PHE 57 Cb 0.06 -0.27 -0.00 0.00 2.79 0.00 0.00 35.95 38.52 1wa8 h PHE 57 CO -0.10 0.84 -0.37 1.96 -2.23 0.00 0.00 178.31 178.41 1wa8 h GLN 58 N 0.82 -0.93 -0.85 1.11 1.08 0.14 0.83 115.11 117.30 1wa8 h GLN 58 Ca 0.18 0.06 0.19 0.00 -1.45 0.00 0.00 58.65 57.63 1wa8 h GLN 58 Cb 0.37 0.21 -0.06 0.00 -0.05 0.00 0.00 27.48 27.95 1wa8 h GLN 58 CO 0.00 -0.62 0.57 0.93 -0.95 0.00 0.00 178.83 178.76 1wa8 h GLU 59 N -0.97 0.36 0.00 1.46 4.39 -0.83 0.63 114.58 119.63 1wa8 h GLU 59 Ca -0.09 -0.02 -0.18 0.00 0.34 0.00 0.00 59.36 59.42 1wa8 h GLU 59 Cb 0.77 -0.08 -0.03 0.00 -0.10 0.00 0.00 28.75 29.31 1wa8 h GLU 59 CO 0.11 0.24 -0.84 0.00 -1.16 0.00 0.00 179.01 177.36 1wa8 h ALA 60 N 1.62 0.55 -0.35 3.43 0.00 -0.68 -3.07 119.26 120.76 1wa8 h ALA 60 Ca 0.44 -0.76 0.10 0.00 0.00 0.00 0.00 54.91 54.68 1wa8 h ALA 60 Cb 1.11 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.75 1wa8 h ALA 60 CO -0.15 1.05 0.26 0.00 0.00 0.00 0.00 179.25 180.41 1wa8 h ALA 61 N 1.16 2.30 0.18 0.00 0.00 0.66 0.49 119.26 124.05 1wa8 h ALA 61 Ca -0.01 -0.01 -0.27 0.00 0.00 0.00 0.00 54.91 54.62 1wa8 h ALA 61 Cb 1.55 0.03 0.03 0.00 0.00 0.00 0.00 17.79 19.39 1wa8 h ALA 61 CO 0.11 -0.44 -1.18 -0.91 0.00 0.00 0.00 179.25 176.83 1wa8 h ASN 62 N 0.00 0.73 -1.00 0.00 -0.26 -1.39 -1.69 115.58 111.97 1wa8 h ASN 62 Ca 0.16 -0.90 0.12 0.00 -0.56 0.00 0.00 56.30 55.12 1wa8 h ASN 62 Cb 0.68 -0.23 -0.08 0.00 -1.06 0.00 0.00 38.32 37.62 1wa8 h ASN 62 CO -0.00 1.57 0.63 0.50 -1.06 0.00 0.00 177.43 179.07 1wa8 h LYS 63 N 0.00 0.98 0.01 0.81 1.63 -0.93 0.23 116.57 119.30 1wa8 h LYS 63 Ca -0.20 -0.06 -0.00 0.00 -0.85 0.00 0.00 60.65 59.54 1wa8 h LYS 63 Cb 1.91 -0.22 0.00 0.00 -0.60 0.00 0.00 32.23 33.32 1wa8 h LYS 63 CO 0.22 0.65 -0.01 1.96 -3.45 0.00 0.00 179.45 178.82 1wa8 h GLN 64 N 1.01 -0.02 -0.90 1.90 1.08 -1.18 -1.80 115.11 115.20 1wa8 h GLN 64 Ca 0.49 0.00 0.24 0.00 -1.45 0.00 0.00 58.65 57.93 1wa8 h GLN 64 Cb 0.47 0.00 -0.05 0.00 -0.05 0.00 0.00 27.48 27.85 1wa8 h GLN 64 CO -0.26 0.67 0.62 0.87 -0.95 0.00 0.00 178.83 179.78 1wa8 h LYS 65 N -0.73 0.17 0.10 1.46 6.56 -0.67 0.82 116.57 124.28 1wa8 h LYS 65 Ca -0.00 -0.01 -0.00 0.00 -1.06 0.00 0.00 60.65 59.57 1wa8 h LYS 65 Cb 0.69 -0.04 0.00 0.00 -0.57 0.00 0.00 32.23 32.32 1wa8 h LYS 65 CO 0.00 0.11 -0.05 0.37 -2.06 0.00 0.00 179.45 177.83 1wa8 h GLN 66 N 0.18 -0.13 0.00 3.15 5.75 -0.53 -2.45 115.11 121.09 1wa8 h GLN 66 Ca 0.45 0.01 -0.00 0.00 -0.15 0.00 0.00 58.65 58.95 1wa8 h GLN 66 Cb 1.48 0.03 -0.00 0.00 1.07 0.00 0.00 27.48 30.06 1wa8 h GLN 66 CO -0.09 0.39 -0.02 0.93 -2.65 0.00 0.00 178.83 177.39 1wa8 h GLU 67 N -0.87 0.00 0.37 1.69 3.07 -0.22 0.36 114.58 118.98 1wa8 h GLU 67 Ca -0.01 0.00 -0.02 0.00 -0.50 0.00 0.00 59.36 58.83 1wa8 h GLU 67 Cb 0.57 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.48 1wa8 h GLU 67 CO 0.02 0.02 -0.18 -0.07 -1.40 0.00 0.00 179.01 177.40 1wa8 h LEU 68 N 0.00 -0.42 0.07 1.33 3.38 0.60 -1.06 115.31 119.20 1wa8 h LEU 68 Ca -0.00 0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1wa8 h LEU 68 Cb 0.06 0.11 -0.00 0.00 0.09 0.00 0.00 40.66 40.91 1wa8 h LEU 68 CO 0.00 -0.04 -0.05 -0.78 0.09 0.00 0.00 178.44 177.66 1wa8 h ASP 69 N -1.02 -0.14 -0.61 -0.43 1.82 -1.12 1.64 116.42 116.56 1wa8 h ASP 69 Ca -0.05 0.01 0.12 0.00 -0.39 0.00 0.00 57.03 56.72 1wa8 h ASP 69 Cb 0.38 0.05 -0.10 0.00 0.68 0.00 0.00 39.33 40.34 1wa8 h ASP 69 CO 0.08 -0.09 0.07 1.05 -1.61 0.00 0.00 179.24 178.74 1wa8 h GLU 70 N -0.13 0.18 0.12 0.28 4.11 -0.41 1.93 114.58 120.66 1wa8 h GLU 70 Ca 0.00 -0.01 -0.01 0.00 0.07 0.00 0.00 59.36 59.41 1wa8 h GLU 70 Cb 0.12 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.33 1wa8 h GLU 70 CO -0.01 0.12 -0.06 0.82 0.07 0.00 0.00 179.01 179.95 1wa8 h ILE 71 N 0.18 1.07 -0.16 -1.06 2.04 -0.73 0.42 117.51 119.27 1wa8 h ILE 71 Ca 0.32 -1.14 0.05 0.00 1.00 0.00 0.00 64.86 65.09 1wa8 h ILE 71 Cb 0.50 1.74 -0.01 0.00 -0.74 0.00 0.00 36.82 38.31 1wa8 h ILE 71 CO -0.47 0.26 0.22 0.28 0.00 0.00 0.00 178.15 178.44 1wa8 h SER 72 N -0.73 0.00 0.42 1.72 0.02 0.31 0.13 113.55 115.43 1wa8 h SER 72 Ca -0.02 0.00 -0.30 0.00 -0.84 0.00 0.00 61.79 60.63 1wa8 h SER 72 Cb 0.54 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 63.03 1wa8 h SER 72 CO 0.03 0.00 -1.77 0.41 -1.14 0.00 0.00 176.83 174.36 1wa8 n THR 73 N -3.61 1.63 0.30 -2.27 -1.04 0.65 -3.82 114.28 106.12 1wa8 n THR 73 Ca 0.01 -0.78 0.18 0.00 -2.04 0.00 0.00 64.05 61.42 1wa8 n THR 73 Cb 0.33 -1.12 0.91 0.00 -1.82 0.00 0.00 70.33 68.63 1wa8 n THR 73 CO 0.00 0.00 0.00 0.78 -0.64 0.00 0.00 175.07 175.21 1wa8 h ASN 74 N 0.01 0.00 0.10 8.00 2.35 0.27 -0.24 115.58 126.07 1wa8 h ASN 74 Ca -0.31 0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 55.43 1wa8 h ASN 74 Cb 2.02 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.39 1wa8 h ASN 74 CO 0.08 0.00 -0.05 0.40 -1.65 0.00 0.00 177.43 176.21 1wa8 h ILE 75 N 0.00 1.01 -0.62 2.81 1.08 -1.61 -2.98 117.51 117.20 1wa8 h ILE 75 Ca 0.03 -1.35 0.18 0.00 -0.39 0.00 0.00 64.86 63.33 1wa8 h ILE 75 Cb 0.53 1.75 -0.02 0.00 -3.07 0.00 0.00 36.82 36.00 1wa8 h ILE 75 CO -0.00 0.28 0.59 0.03 -0.69 0.00 0.00 178.15 178.36 1wa8 h ARG 76 N -0.86 0.00 0.00 2.37 3.08 -1.21 1.45 114.38 119.21 1wa8 h ARG 76 Ca -0.01 0.00 -0.10 0.00 0.07 0.00 0.00 59.98 59.93 1wa8 h ARG 76 Cb 0.57 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.60 1wa8 h ARG 76 CO 0.02 0.00 -0.49 1.96 -1.07 0.00 0.00 179.97 180.39 1wa8 h GLN 77 N 0.00 0.00 0.00 0.04 1.08 -1.40 -2.96 115.11 111.88 1wa8 h GLN 77 Ca 0.30 0.00 -0.02 0.00 -1.45 0.00 0.00 58.65 57.48 1wa8 h GLN 77 Cb 1.48 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.91 1wa8 h GLN 77 CO -0.00 0.49 -0.07 0.00 -0.95 0.00 0.00 178.83 178.29 1wa8 h ALA 78 N 1.51 1.13 0.00 3.87 0.00 0.22 -3.45 119.26 122.54 1wa8 h ALA 78 Ca -0.00 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1wa8 h ALA 78 Cb 1.24 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.02 1wa8 h ALA 78 CO 0.06 0.09 0.00 0.41 0.00 0.00 0.00 179.25 179.82 1wa8 n GLY 79 N -0.51 1.50 3.52 0.00 0.00 -1.12 -4.98 105.19 103.60 1wa8 n GLY 79 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 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 4.22 0.00 1.61 1.01 -1.24 -4.53 120.40 119.47 1wa8 s VAL 80 Ca 0.00 -1.04 0.00 0.00 0.00 0.00 0.00 61.98 60.94 1wa8 s VAL 80 Cb 0.00 -4.95 0.00 0.00 0.00 0.00 0.00 36.38 31.43 1wa8 s VAL 80 CO 0.00 -1.77 0.48 0.00 0.00 0.00 0.00 175.10 173.81 1wa8 n GLN 81 N 8.02 0.44 -3.61 2.72 -0.00 -1.26 -4.59 117.38 119.09 1wa8 n GLN 81 Ca 0.29 -0.56 -0.03 0.00 -0.00 0.00 0.00 57.00 56.70 1wa8 n GLN 81 Cb 0.50 -0.61 -0.05 0.00 -0.00 0.00 0.00 30.24 30.08 1wa8 n GLN 81 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.06 178.58 1wa8 s TYR 82 N -0.17 -1.04 0.25 2.61 1.13 -1.26 -3.32 117.35 115.55 1wa8 s TYR 82 Ca 0.00 1.93 0.00 0.00 -1.41 0.00 0.00 57.07 57.59 1wa8 s TYR 82 Cb 0.00 0.63 0.00 0.00 -1.10 0.00 0.00 41.96 41.49 1wa8 s TYR 82 CO 0.00 -0.52 0.00 0.45 -2.51 0.00 0.00 175.55 172.97 1wa8 n SER 83 N 4.75 -0.66 0.00 -0.18 2.88 -1.26 -4.30 113.62 114.84 1wa8 n SER 83 Ca -0.15 0.44 0.00 0.00 -1.33 0.00 0.00 58.87 57.83 1wa8 n SER 83 Cb 0.54 0.79 0.00 0.00 -0.75 0.00 0.00 64.21 64.79 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 -3.26 0.00 0.00 -1.46 1.74 -1.26 -4.96 116.66 107.46 1wa8 n ARG 84 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1wa8 n ARG 84 Cb 0.00 -0.25 0.00 0.00 -1.02 0.00 0.00 32.46 31.19 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1wa8 n ALA 85 N -1.25 2.53 -2.62 7.54 0.00 -1.26 -4.95 120.51 120.51 1wa8 n ALA 85 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.35 1wa8 n ALA 85 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.48 1wa8 n ALA 85 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1wa8 n ASP 86 N -1.80 2.42 -0.27 0.00 8.00 -1.26 -4.91 116.55 118.74 1wa8 n ASP 86 Ca 0.00 -2.67 0.25 0.00 0.71 0.00 0.00 54.79 53.08 1wa8 n ASP 86 Cb 0.00 -0.47 0.46 0.00 -0.02 0.00 0.00 41.12 41.10 1wa8 n ASP 86 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 1wa8 n GLU 87 N -0.46 -0.05 -0.22 -1.24 2.13 -1.26 0.13 120.64 119.67 1wa8 n GLU 87 Ca 0.17 1.15 -0.03 0.00 0.66 0.00 0.00 57.16 59.11 1wa8 n GLU 87 Cb 0.82 -2.05 0.03 0.00 0.27 0.00 0.00 31.44 30.51 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 0.00 -0.11 0.00 5.31 4.81 -1.90 1.02 114.58 123.71 1wa8 h GLU 88 Ca 0.68 0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.90 1wa8 h GLU 88 Cb 1.78 0.02 -0.00 0.00 0.63 0.00 0.00 28.75 31.19 1wa8 h GLU 88 CO -0.65 -0.07 -0.10 1.96 -0.73 0.00 0.00 179.01 179.42 1wa8 h GLN 89 N -0.11 0.00 0.00 1.92 4.20 0.80 -2.06 115.11 119.86 1wa8 h GLN 89 Ca 0.27 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.98 1wa8 h GLN 89 Cb 0.54 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.32 1wa8 h GLN 89 CO -0.70 0.10 0.00 0.94 -0.67 0.00 0.00 178.83 178.50 1wa8 n GLN 90 N -3.22 0.99 0.00 1.46 7.27 0.33 0.14 117.38 124.35 1wa8 n GLN 90 Ca 0.01 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.08 1wa8 n GLN 90 Cb 0.38 -1.50 0.00 0.00 2.41 0.00 0.00 30.24 31.53 1wa8 n GLN 90 CO 0.00 0.00 0.00 0.94 0.07 0.00 0.00 177.06 178.07 1wa8 n GLN 91 N -1.00 0.00 0.00 3.69 7.27 -0.04 -4.79 117.38 122.50 1wa8 n GLN 91 Ca 0.24 0.41 0.00 0.00 0.07 0.00 0.00 57.00 57.71 1wa8 n GLN 91 Cb 0.11 -0.84 0.00 0.00 2.41 0.00 0.00 30.24 31.92 1wa8 n GLN 91 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1wa8 n ALA 92 N -1.03 1.68 -2.89 1.69 0.00 -1.26 -4.97 120.51 113.73 1wa8 n ALA 92 Ca 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 53.44 53.18 1wa8 n ALA 92 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 1wa8 n ALA 92 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1wa8 n LEU 93 N -0.68 4.20 -0.03 0.00 7.99 -1.26 -4.69 117.00 122.53 1wa8 n LEU 93 Ca 0.00 -5.55 -0.04 0.00 -0.01 0.00 0.00 56.01 50.42 1wa8 n LEU 93 Cb 0.00 -0.43 -0.04 0.00 -0.11 0.00 0.00 43.42 42.84 1wa8 n LEU 93 CO 0.00 2.33 -0.69 -1.20 -1.51 0.00 0.00 177.39 176.32 1wa8 n SER 94 N -0.24 3.62 -0.10 -1.43 7.64 -1.07 -4.37 113.62 117.67 1wa8 n SER 94 Ca 0.31 -0.02 -0.15 0.00 1.01 0.00 0.00 58.87 60.03 1wa8 n SER 94 Cb 0.45 0.27 -0.06 0.00 -1.01 0.00 0.00 64.21 63.87 1wa8 n SER 94 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1wa8 n SER 95 N -2.43 1.90 -0.21 6.43 2.88 0.37 -4.49 113.62 118.07 1wa8 n SER 95 Ca -0.10 0.43 -0.03 0.00 -1.33 0.00 0.00 58.87 57.83 1wa8 n SER 95 Cb 0.65 -0.83 0.07 0.00 -0.75 0.00 0.00 64.21 63.35 1wa8 n SER 95 CO 0.00 0.00 0.00 1.56 -1.23 0.00 0.00 175.04 175.37 1wa8 h GLN 96 N -1.00 0.64 -5.30 -1.46 4.20 -1.84 -3.38 115.11 106.98 1wa8 h GLN 96 Ca -0.21 -0.04 -0.14 0.00 0.06 0.00 0.00 58.65 58.32 1wa8 h GLN 96 Cb 1.06 -0.14 -0.02 0.00 0.30 0.00 0.00 27.48 28.67 1wa8 h GLN 96 CO -0.13 0.43 0.62 -0.12 -0.67 0.00 0.00 178.83 178.95 1wa8 n MET 97 N -4.79 0.50 0.00 1.46 1.56 -1.26 -4.53 117.12 110.06 1wa8 n MET 97 Ca 0.06 -0.58 0.00 0.00 -0.27 0.00 0.00 57.70 56.92 1wa8 n MET 97 Cb 0.12 -3.12 0.00 0.00 2.15 0.00 0.00 33.22 32.37 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 6.48 4.54 0.00 -5.12 0.00 -1.26 -4.84 105.19 104.98 1wa8 n GLY 98 Ca 0.50 -0.98 0.00 0.00 0.00 0.00 0.00 46.02 45.55 1wa8 n GLY 98 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 173.32 175.29