#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 0.51 -1.43 0.00 1.02 -1.26 -4.99 120.64 114.50 1wa8 n GLU 2 Ca 0.00 0.32 -0.32 0.00 -0.02 0.00 0.00 57.16 57.14 1wa8 n GLU 2 Cb 0.00 -1.52 0.08 0.00 -0.02 0.00 0.00 31.44 29.97 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.64 1.18 0.00 0.00 177.13 176.67 1wa8 s MET 3 N -2.67 2.47 -0.04 3.49 -1.94 -1.26 -5.00 119.30 114.35 1wa8 s MET 3 Ca -0.26 1.22 -0.05 0.00 -1.71 0.00 0.00 55.69 54.89 1wa8 s MET 3 Cb 0.04 -1.92 -0.03 0.00 2.01 0.00 0.00 34.83 34.94 1wa8 s MET 3 CO 0.38 -1.49 0.29 -0.22 -0.01 0.00 0.00 175.02 173.98 1wa8 h LYS 4 N -0.76 -0.17 0.00 2.03 3.64 -2.00 -3.47 116.57 115.84 1wa8 h LYS 4 Ca -0.44 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 58.95 1wa8 h LYS 4 Cb 1.23 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 33.09 1wa8 h LYS 4 CO 0.52 -0.11 0.00 0.25 -2.27 0.00 0.00 179.45 177.84 1wa8 n THR 5 N -3.78 0.00 0.00 1.00 -2.24 -1.26 -5.16 114.28 102.84 1wa8 n THR 5 Ca -0.02 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.76 1wa8 n THR 5 Cb 0.07 -0.20 0.00 0.00 -2.10 0.00 0.00 70.33 68.10 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 -0.32 0.00 -0.15 3.42 8.00 -1.26 -4.95 116.55 121.29 1wa8 n ASP 6 Ca 0.00 0.00 -0.12 0.00 0.71 0.00 0.00 54.79 55.38 1wa8 n ASP 6 Cb 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 41.12 41.09 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1wa8 h ALA 7 N 0.00 0.62 -0.20 2.24 0.00 -1.96 0.13 119.26 120.08 1wa8 h ALA 7 Ca 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 54.52 1wa8 h ALA 7 Cb 0.00 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 1wa8 h ALA 7 CO 0.00 0.60 0.13 0.00 0.00 0.00 0.00 179.25 179.98 1wa8 h ALA 8 N 0.84 0.25 -0.57 0.00 0.00 -1.95 1.61 119.26 119.45 1wa8 h ALA 8 Ca 0.10 -0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 8 Cb 0.79 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 1wa8 h ALA 8 CO 0.07 -0.26 0.04 0.00 0.00 0.00 0.00 179.25 179.10 1wa8 h THR 9 N 0.26 1.25 -0.19 0.00 1.03 -1.90 0.43 112.91 113.79 1wa8 h THR 9 Ca 0.07 -1.03 -0.09 0.00 -0.01 0.00 0.00 66.41 65.34 1wa8 h THR 9 Cb -0.01 0.77 -0.00 0.00 -1.07 0.00 0.00 68.15 67.84 1wa8 h THR 9 CO -0.01 0.38 -0.25 -0.07 -0.01 0.00 0.00 175.52 175.55 1wa8 h LEU 10 N 0.88 0.55 -1.38 0.00 3.38 -0.22 -2.57 115.31 115.94 1wa8 h LEU 10 Ca 0.17 -0.51 -0.07 0.00 0.09 0.00 0.00 57.88 57.57 1wa8 h LEU 10 Cb 0.46 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.04 1wa8 h LEU 10 CO 0.02 0.95 -0.31 0.00 0.09 0.00 0.00 178.44 179.18 1wa8 h ALA 11 N 0.62 1.44 -0.11 1.53 0.00 0.26 2.42 119.26 125.42 1wa8 h ALA 11 Ca 0.02 -0.28 -0.07 0.00 0.00 0.00 0.00 54.91 54.58 1wa8 h ALA 11 Cb 0.81 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 1wa8 h ALA 11 CO 0.06 0.39 -0.27 1.96 0.00 0.00 0.00 179.25 181.39 1wa8 h GLN 12 N 0.00 0.19 0.01 0.00 7.50 0.08 -0.44 115.11 122.45 1wa8 h GLN 12 Ca -0.00 -0.06 -0.40 0.00 0.50 0.00 0.00 58.65 58.68 1wa8 h GLN 12 Cb 0.56 -0.02 -0.07 0.00 0.05 0.00 0.00 27.48 28.01 1wa8 h GLN 12 CO 0.04 0.46 -2.44 0.39 -1.50 0.00 0.00 178.83 175.78 1wa8 n GLU 13 N -4.16 0.65 0.23 1.46 1.02 -0.75 -4.15 120.64 114.94 1wa8 n GLU 13 Ca -0.01 0.18 -0.16 0.00 -0.02 0.00 0.00 57.16 57.16 1wa8 n GLU 13 Cb 0.37 -1.53 -0.08 0.00 -0.02 0.00 0.00 31.44 30.18 1wa8 n GLU 13 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wa8 h ALA 14 N -0.17 -0.74 -1.09 0.62 0.00 0.41 0.10 119.26 118.38 1wa8 h ALA 14 Ca -0.59 -0.12 0.31 0.00 0.00 0.00 0.00 54.91 54.51 1wa8 h ALA 14 Cb 1.85 0.48 -0.06 0.00 0.00 0.00 0.00 17.79 20.06 1wa8 h ALA 14 CO -0.14 -0.95 0.76 0.78 0.00 0.00 0.00 179.25 179.71 1wa8 h GLY 15 N -0.72 0.34 1.95 0.00 0.00 -1.24 1.46 103.07 104.85 1wa8 h GLY 15 Ca -0.03 -0.06 -0.20 0.00 0.00 0.00 0.00 47.33 47.05 1wa8 h GLY 15 CO -0.04 -0.04 -0.92 -0.57 0.00 0.00 0.00 176.54 174.97 1wa8 h ASN 16 N 0.11 0.06 0.17 0.19 -1.24 -1.34 -3.30 115.58 110.22 1wa8 h ASN 16 Ca 0.55 -0.05 -0.01 0.00 0.71 0.00 0.00 56.30 57.49 1wa8 h ASN 16 Cb 1.95 -0.02 0.00 0.00 0.73 0.00 0.00 38.32 40.99 1wa8 h ASN 16 CO -0.09 0.94 -0.08 0.15 -1.29 0.00 0.00 177.43 177.07 1wa8 h PHE 17 N 0.02 -0.22 -1.29 0.67 3.57 0.42 -3.18 116.94 116.93 1wa8 h PHE 17 Ca -0.02 -0.01 0.44 0.00 3.53 0.00 0.00 57.97 61.91 1wa8 h PHE 17 Cb 1.61 0.07 -0.12 0.00 2.79 0.00 0.00 35.95 40.30 1wa8 h PHE 17 CO 0.01 0.15 0.83 0.39 -2.23 0.00 0.00 178.31 177.46 1wa8 n GLU 18 N -4.92 -0.03 -0.06 1.11 1.02 0.11 0.26 120.64 118.13 1wa8 n GLU 18 Ca -0.06 1.13 -0.12 0.00 -0.02 0.00 0.00 57.16 58.08 1wa8 n GLU 18 Cb 0.23 -2.25 -0.06 0.00 -0.02 0.00 0.00 31.44 29.34 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 0.32 -0.60 3.49 2.43 -1.63 0.05 114.38 118.44 1wa8 h ARG 19 Ca 0.80 -0.14 0.01 0.00 -0.81 0.00 0.00 59.98 59.85 1wa8 h ARG 19 Cb 2.63 -0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 32.14 1wa8 h ARG 19 CO -0.40 0.63 0.39 0.82 -1.51 0.00 0.00 179.97 179.90 1wa8 h ILE 20 N -0.00 1.14 0.08 1.20 2.04 0.36 0.20 117.51 122.53 1wa8 h ILE 20 Ca 0.04 -0.28 -0.00 0.00 1.00 0.00 0.00 64.86 65.62 1wa8 h ILE 20 Cb 0.53 0.27 0.00 0.00 -0.74 0.00 0.00 36.82 36.88 1wa8 h ILE 20 CO 0.02 0.15 -0.04 0.77 0.00 0.00 0.00 178.15 179.05 1wa8 h SER 21 N 0.80 -0.10 -0.38 1.72 4.64 -0.82 0.97 113.55 120.39 1wa8 h SER 21 Ca 0.22 -0.05 0.04 0.00 -0.47 0.00 0.00 61.79 61.53 1wa8 h SER 21 Cb -0.08 0.02 -0.04 0.00 -0.31 0.00 0.00 62.40 62.00 1wa8 h SER 21 CO -0.06 -0.01 0.14 1.23 -0.87 0.00 0.00 176.83 177.26 1wa8 h GLY 22 N -0.18 0.49 0.88 -0.77 0.00 -0.61 0.42 103.07 103.30 1wa8 h GLY 22 Ca -0.01 -0.08 -0.05 0.00 0.00 0.00 0.00 47.33 47.19 1wa8 h GLY 22 CO 0.02 0.03 -0.01 -0.55 0.00 0.00 0.00 176.54 176.04 1wa8 h ASP 23 N 0.30 0.52 -0.71 0.19 3.32 -0.42 0.28 116.42 119.91 1wa8 h ASP 23 Ca 0.17 -0.31 0.07 0.00 0.02 0.00 0.00 57.03 56.98 1wa8 h ASP 23 Cb 0.15 -0.14 -0.06 0.00 0.22 0.00 0.00 39.33 39.49 1wa8 h ASP 23 CO -0.17 0.71 0.39 0.25 -1.72 0.00 0.00 179.24 178.70 1wa8 h LEU 24 N 0.32 0.56 -0.40 1.55 5.85 0.15 0.40 115.31 123.74 1wa8 h LEU 24 Ca 0.08 0.04 -0.13 0.00 0.84 0.00 0.00 57.88 58.71 1wa8 h LEU 24 Cb 0.45 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.40 1wa8 h LEU 24 CO 0.02 0.35 -0.27 0.50 -0.34 0.00 0.00 178.44 178.69 1wa8 h LYS 25 N 0.69 0.90 -0.46 1.25 3.64 0.06 -1.57 116.57 121.08 1wa8 h LYS 25 Ca 0.33 -0.42 0.02 0.00 -1.27 0.00 0.00 60.65 59.30 1wa8 h LYS 25 Cb 0.25 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.03 1wa8 h LYS 25 CO -0.21 1.07 0.27 1.15 -2.27 0.00 0.00 179.45 179.47 1wa8 h THR 26 N 0.71 1.05 -0.16 1.00 2.02 0.85 0.23 112.91 118.62 1wa8 h THR 26 Ca 0.08 -0.19 -0.01 0.00 0.77 0.00 0.00 66.41 67.06 1wa8 h THR 26 Cb 0.85 0.45 -0.01 0.00 -1.74 0.00 0.00 68.15 67.70 1wa8 h THR 26 CO 0.07 0.10 0.07 1.56 0.37 0.00 0.00 175.52 177.70 1wa8 h GLN 27 N 0.55 0.23 -0.01 6.66 1.08 -0.16 0.14 115.11 123.61 1wa8 h GLN 27 Ca 0.18 -0.04 0.03 0.00 -1.45 0.00 0.00 58.65 57.38 1wa8 h GLN 27 Cb 0.01 -0.04 -0.05 0.00 -0.05 0.00 0.00 27.48 27.35 1wa8 h GLN 27 CO -0.08 0.29 -0.28 0.82 -0.95 0.00 0.00 178.83 178.63 1wa8 h ILE 28 N 0.12 0.37 -0.70 2.54 2.04 -0.92 0.11 117.51 121.06 1wa8 h ILE 28 Ca 0.05 0.00 0.09 0.00 1.00 0.00 0.00 64.86 66.01 1wa8 h ILE 28 Cb 0.14 0.37 -0.05 0.00 -0.74 0.00 0.00 36.82 36.54 1wa8 h ILE 28 CO -0.01 0.00 0.46 -0.78 0.00 0.00 0.00 178.15 177.83 1wa8 h ASP 29 N -0.43 0.53 -0.80 1.72 3.58 -0.82 0.24 116.42 120.44 1wa8 h ASP 29 Ca 0.06 0.01 -0.03 0.00 0.42 0.00 0.00 57.03 57.50 1wa8 h ASP 29 Cb 0.51 -0.10 -0.04 0.00 1.72 0.00 0.00 39.33 41.43 1wa8 h ASP 29 CO -0.25 0.32 0.39 1.56 -2.88 0.00 0.00 179.24 178.38 1wa8 h GLN 30 N 0.59 1.15 0.15 0.28 7.50 0.12 0.66 115.11 125.55 1wa8 h GLN 30 Ca 0.32 -0.17 -0.01 0.00 0.50 0.00 0.00 58.65 59.30 1wa8 h GLN 30 Cb 0.47 -0.21 0.00 0.00 0.05 0.00 0.00 27.48 27.80 1wa8 h GLN 30 CO -0.11 0.89 -0.07 0.28 -1.50 0.00 0.00 178.83 178.32 1wa8 h VAL 31 N 1.13 0.94 -0.92 -0.54 2.07 0.13 0.21 116.25 119.26 1wa8 h VAL 31 Ca 0.28 -1.11 0.21 0.00 0.82 0.00 0.00 66.70 66.90 1wa8 h VAL 31 Cb 0.11 1.54 -0.12 0.00 -1.52 0.00 0.00 31.29 31.31 1wa8 h VAL 31 CO -0.04 0.23 0.47 -0.33 0.02 0.00 0.00 177.57 177.93 1wa8 h GLU 32 N -0.80 0.50 0.18 1.57 5.08 -0.54 1.58 114.58 122.16 1wa8 h GLU 32 Ca -0.02 -0.03 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 1wa8 h GLU 32 Cb 0.53 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.67 1wa8 h GLU 32 CO 0.03 0.33 -0.09 1.03 -1.00 0.00 0.00 179.01 179.32 1wa8 h SER 33 N 0.52 -0.20 -0.76 1.42 0.87 -0.86 -3.16 113.55 111.37 1wa8 h SER 33 Ca 0.56 -0.32 0.11 0.00 -1.23 0.00 0.00 61.79 60.92 1wa8 h SER 33 Cb 1.01 0.05 -0.08 0.00 -0.44 0.00 0.00 62.40 62.94 1wa8 h SER 33 CO -0.47 0.34 0.37 0.74 -0.53 0.00 0.00 176.83 177.28 1wa8 h THR 34 N -0.89 0.79 -0.63 2.23 2.02 0.35 0.40 112.91 117.18 1wa8 h THR 34 Ca -0.02 -0.20 0.18 0.00 0.77 0.00 0.00 66.41 67.13 1wa8 h THR 34 Cb 0.51 0.15 -0.03 0.00 -1.74 0.00 0.00 68.15 67.04 1wa8 h THR 34 CO 0.04 0.11 0.50 0.00 0.37 0.00 0.00 175.52 176.54 1wa8 h ALA 35 N 1.48 2.51 -0.99 6.16 0.00 0.22 0.18 119.26 128.82 1wa8 h ALA 35 Ca 0.39 -0.02 0.16 0.00 0.00 0.00 0.00 54.91 55.44 1wa8 h ALA 35 Cb 0.48 0.05 -0.09 0.00 0.00 0.00 0.00 17.79 18.22 1wa8 h ALA 35 CO -0.31 -0.82 0.62 0.78 0.00 0.00 0.00 179.25 179.51 1wa8 h GLY 36 N 0.00 1.62 2.00 0.00 0.00 -0.15 1.01 103.07 107.55 1wa8 h GLY 36 Ca 0.30 -0.37 0.00 0.00 0.00 0.00 0.00 47.33 47.26 1wa8 h GLY 36 CO -0.00 0.04 0.00 1.44 0.00 0.00 0.00 176.54 178.02 1wa8 n SER 37 N -4.67 0.69 -0.06 0.19 7.64 0.61 -2.38 113.62 115.64 1wa8 n SER 37 Ca 0.21 0.60 -0.04 0.00 1.01 0.00 0.00 58.87 60.65 1wa8 n SER 37 Cb 0.49 -0.77 -0.01 0.00 -1.01 0.00 0.00 64.21 62.90 1wa8 n SER 37 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1wa8 n LEU 38 N -2.18 1.60 -0.08 -3.43 7.99 0.28 -3.30 117.00 117.88 1wa8 n LEU 38 Ca 0.04 0.59 0.26 0.00 -0.01 0.00 0.00 56.01 56.89 1wa8 n LEU 38 Cb 0.35 -0.83 0.71 0.00 -0.11 0.00 0.00 43.42 43.54 1wa8 n LEU 38 CO 0.26 -0.47 1.23 0.06 -1.51 0.00 0.00 177.39 176.96 1wa8 h GLN 39 N -0.89 0.00 -0.00 3.23 3.07 0.32 2.22 115.11 123.05 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 0.46 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.02 1wa8 h GLN 39 CO 0.00 0.00 -0.27 0.41 0.09 0.00 0.00 178.83 179.06 1wa8 n GLY 40 N -1.62 -1.09 2.78 0.06 0.00 -1.00 -4.60 105.19 99.72 1wa8 n GLY 40 Ca 0.15 -0.30 -0.30 0.00 0.00 0.00 0.00 46.02 45.57 1wa8 n GLY 40 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wa8 s GLN 41 N -2.77 0.83 0.04 1.61 1.11 0.75 -5.06 119.66 116.16 1wa8 s GLN 41 Ca 0.18 -1.20 -0.27 0.00 0.01 0.00 0.00 55.36 54.08 1wa8 s GLN 41 Cb 0.19 -2.18 0.08 0.00 -1.01 0.00 0.00 33.01 30.09 1wa8 s GLN 41 CO 0.58 -0.98 0.73 -1.58 0.01 0.00 0.00 175.29 174.05 1wa8 s TRP 42 N 1.50 -0.50 -0.22 0.91 0.52 -1.25 -4.74 118.94 115.16 1wa8 s TRP 42 Ca 0.10 0.52 -0.13 0.00 0.02 0.00 0.00 56.10 56.61 1wa8 s TRP 42 Cb -0.17 0.51 -0.18 0.00 -1.15 0.00 0.00 33.47 32.47 1wa8 s TRP 42 CO -0.23 -0.66 0.01 0.54 0.02 0.00 0.00 176.95 176.63 1wa8 n ARG 43 N 0.07 0.62 0.00 4.98 5.12 -1.26 -4.87 116.66 121.32 1wa8 n ARG 43 Ca -0.15 0.36 0.00 0.00 -1.93 0.00 0.00 57.85 56.14 1wa8 n ARG 43 Cb 0.62 -1.63 0.00 0.00 -1.16 0.00 0.00 32.46 30.28 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 1.61 -1.92 0.42 -0.13 0.00 -1.26 -4.91 105.19 99.00 1wa8 n GLY 44 Ca -0.41 0.69 -0.14 0.00 0.00 0.00 0.00 46.02 46.17 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 1.85 -0.71 -0.16 4.61 0.00 -1.98 0.70 119.26 123.57 1wa8 h ALA 45 Ca 0.00 -0.04 0.05 0.00 0.00 0.00 0.00 54.91 54.92 1wa8 h ALA 45 Cb 0.00 0.81 -0.01 0.00 0.00 0.00 0.00 17.79 18.59 1wa8 h ALA 45 CO 0.00 -0.98 0.26 0.00 0.00 0.00 0.00 179.25 178.52 1wa8 h ALA 46 N -0.07 1.66 0.06 0.00 0.00 -1.96 1.04 119.26 119.98 1wa8 h ALA 46 Ca 0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 1wa8 h ALA 46 Cb 0.66 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1wa8 h ALA 46 CO -0.36 -0.34 -0.03 0.78 0.00 0.00 0.00 179.25 179.30 1wa8 h GLY 47 N 0.00 -0.08 2.00 0.00 0.00 -0.07 -1.35 103.07 103.57 1wa8 h GLY 47 Ca 0.08 0.03 -0.02 0.00 0.00 0.00 0.00 47.33 47.41 1wa8 h GLY 47 CO -0.00 -0.03 -0.12 -0.91 0.00 0.00 0.00 176.54 175.48 1wa8 h THR 48 N -0.18 0.89 0.02 4.70 1.35 -0.41 1.63 112.91 120.91 1wa8 h THR 48 Ca -0.01 -0.42 -0.00 0.00 -0.55 0.00 0.00 66.41 65.43 1wa8 h THR 48 Cb 0.06 1.24 0.00 0.00 -1.73 0.00 0.00 68.15 67.72 1wa8 h THR 48 CO 0.01 0.11 -0.01 0.00 -0.25 0.00 0.00 175.52 175.39 1wa8 h ALA 49 N 1.88 -0.03 0.09 6.62 0.00 0.10 -1.59 119.26 126.34 1wa8 h ALA 49 Ca -0.00 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 54.72 1wa8 h ALA 49 Cb 0.23 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1wa8 h ALA 49 CO 0.02 -0.33 -0.04 0.00 0.00 0.00 0.00 179.25 178.89 1wa8 h ALA 50 N 0.58 -0.12 -0.98 0.00 0.00 -0.74 -2.10 119.26 115.90 1wa8 h ALA 50 Ca -0.00 -0.16 0.21 0.00 0.00 0.00 0.00 54.91 54.95 1wa8 h ALA 50 Cb 0.38 0.04 -0.19 0.00 0.00 0.00 0.00 17.79 18.02 1wa8 h ALA 50 CO 0.00 -0.13 -0.21 0.37 0.00 0.00 0.00 179.25 179.29 1wa8 h GLN 51 N -0.99 0.00 -0.11 0.00 -0.00 0.23 1.54 115.11 115.77 1wa8 h GLN 51 Ca -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.00 58.65 58.62 1wa8 h GLN 51 Cb 0.36 -0.00 -0.00 0.00 0.00 0.00 0.00 27.48 27.84 1wa8 h GLN 51 CO 0.02 0.00 0.01 0.00 0.00 0.00 0.00 178.83 178.86 1wa8 h ALA 52 N 1.98 0.14 -0.29 3.38 0.00 -1.39 -0.27 119.26 122.82 1wa8 h ALA 52 Ca 0.49 -0.17 0.08 0.00 0.00 0.00 0.00 54.91 55.31 1wa8 h ALA 52 Cb 0.78 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 1wa8 h ALA 52 CO -1.00 -0.18 0.23 0.00 0.00 0.00 0.00 179.25 178.30 1wa8 h ALA 53 N 0.76 2.19 0.04 0.00 0.00 0.10 0.47 119.26 122.82 1wa8 h ALA 53 Ca 0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 1wa8 h ALA 53 Cb 0.34 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.15 1wa8 h ALA 53 CO 0.00 -0.38 -0.02 0.28 0.00 0.00 0.00 179.25 179.14 1wa8 h VAL 54 N 0.00 1.35 -0.07 0.00 2.07 0.24 -1.11 116.25 118.72 1wa8 h VAL 54 Ca 0.14 -1.53 0.04 0.00 0.82 0.00 0.00 66.70 66.17 1wa8 h VAL 54 Cb 0.59 2.32 -0.06 0.00 -1.52 0.00 0.00 31.29 32.63 1wa8 h VAL 54 CO -0.00 0.37 -0.30 0.58 0.02 0.00 0.00 177.57 178.24 1wa8 h VAL 55 N -0.76 0.33 -0.10 2.57 2.07 0.10 1.00 116.25 121.48 1wa8 h VAL 55 Ca -0.01 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.55 1wa8 h VAL 55 Cb 0.65 0.33 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 1wa8 h VAL 55 CO 0.01 0.00 -0.10 -0.09 0.02 0.00 0.00 177.57 177.41 1wa8 h ARG 56 N -0.40 -0.12 -0.40 1.57 2.43 -1.04 -0.56 114.38 115.85 1wa8 h ARG 56 Ca 0.08 0.01 0.04 0.00 -0.81 0.00 0.00 59.98 59.31 1wa8 h ARG 56 Cb 0.52 0.03 -0.04 0.00 -0.42 0.00 0.00 29.97 30.06 1wa8 h ARG 56 CO -0.30 -0.08 0.16 0.35 -1.51 0.00 0.00 179.97 178.58 1wa8 h PHE 57 N -0.13 0.29 0.30 2.20 3.57 -0.49 -1.09 116.94 121.59 1wa8 h PHE 57 Ca 0.07 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.59 1wa8 h PHE 57 Cb 0.23 -0.07 -0.03 0.00 2.79 0.00 0.00 35.95 38.87 1wa8 h PHE 57 CO -0.21 0.12 -0.45 1.96 -2.23 0.00 0.00 178.31 177.51 1wa8 h GLN 58 N 0.33 -0.77 -0.96 1.11 4.20 0.15 0.62 115.11 119.80 1wa8 h GLN 58 Ca 0.18 0.05 0.22 0.00 0.06 0.00 0.00 58.65 59.16 1wa8 h GLN 58 Cb 0.15 0.18 -0.08 0.00 0.30 0.00 0.00 27.48 28.02 1wa8 h GLN 58 CO -0.17 -0.51 0.62 0.93 -0.67 0.00 0.00 178.83 179.03 1wa8 h GLU 59 N -0.80 0.45 -0.06 1.46 4.39 -0.86 0.71 114.58 119.86 1wa8 h GLU 59 Ca -0.02 -0.03 -0.16 0.00 0.34 0.00 0.00 59.36 59.49 1wa8 h GLU 59 Cb 0.75 -0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 29.29 1wa8 h GLU 59 CO -0.15 0.30 -0.67 0.00 -1.16 0.00 0.00 179.01 177.32 1wa8 h ALA 60 N 1.61 0.74 0.47 3.43 0.00 0.14 -3.00 119.26 122.66 1wa8 h ALA 60 Ca 0.52 -0.59 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 1wa8 h ALA 60 Cb 1.21 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.91 1wa8 h ALA 60 CO -0.23 0.77 -0.38 0.00 0.00 0.00 0.00 179.25 179.41 1wa8 h ALA 61 N 1.10 -0.87 -0.46 0.00 0.00 0.61 -0.59 119.26 119.04 1wa8 h ALA 61 Ca -0.02 -0.15 0.09 0.00 0.00 0.00 0.00 54.91 54.84 1wa8 h ALA 61 Cb 1.21 0.51 -0.10 0.00 0.00 0.00 0.00 17.79 19.42 1wa8 h ALA 61 CO 0.11 -1.02 -0.21 -0.91 0.00 0.00 0.00 179.25 177.22 1wa8 h ASN 62 N -0.84 -0.72 -0.95 0.00 2.35 -1.38 0.81 115.58 114.86 1wa8 h ASN 62 Ca -0.05 0.17 0.22 0.00 -0.55 0.00 0.00 56.30 56.09 1wa8 h ASN 62 Cb 0.72 0.39 -0.07 0.00 0.05 0.00 0.00 38.32 39.41 1wa8 h ASN 62 CO -0.01 -0.24 0.62 0.11 -1.65 0.00 0.00 177.43 176.27 1wa8 h LYS 63 N -0.11 0.40 0.02 0.81 1.79 -1.31 0.95 116.57 119.12 1wa8 h LYS 63 Ca 0.22 -0.02 -0.21 0.00 -2.18 0.00 0.00 60.65 58.46 1wa8 h LYS 63 Cb 0.45 -0.09 -0.01 0.00 -1.58 0.00 0.00 32.23 31.00 1wa8 h LYS 63 CO -0.54 0.26 -0.95 1.96 -1.08 0.00 0.00 179.45 179.11 1wa8 h GLN 64 N 0.41 0.14 -0.21 3.15 4.20 0.19 -1.74 115.11 121.25 1wa8 h GLN 64 Ca 0.51 -0.18 -0.19 0.00 0.06 0.00 0.00 58.65 58.85 1wa8 h GLN 64 Cb 1.27 0.06 0.00 0.00 0.30 0.00 0.00 27.48 29.11 1wa8 h GLN 64 CO -0.21 0.98 -0.62 0.87 -0.67 0.00 0.00 178.83 179.18 1wa8 h LYS 65 N 0.07 0.72 -0.32 1.46 6.56 0.54 0.45 116.57 126.04 1wa8 h LYS 65 Ca -0.05 -0.50 -0.14 0.00 -1.06 0.00 0.00 60.65 58.91 1wa8 h LYS 65 Cb 1.62 0.07 -0.00 0.00 -0.57 0.00 0.00 32.23 33.35 1wa8 h LYS 65 CO 0.14 1.12 -0.35 0.37 -2.06 0.00 0.00 179.45 178.66 1wa8 h GLN 66 N 0.53 0.81 0.00 3.15 -0.00 0.57 -1.51 115.11 118.66 1wa8 h GLN 66 Ca -0.01 -0.44 -0.09 0.00 -0.00 0.00 0.00 58.65 58.11 1wa8 h GLN 66 Cb 1.21 0.02 -0.01 0.00 0.00 0.00 0.00 27.48 28.70 1wa8 h GLN 66 CO 0.13 1.07 -0.45 1.05 0.00 0.00 0.00 178.83 180.63 1wa8 h GLU 67 N 0.59 0.00 -0.29 1.69 -0.00 -1.28 -0.19 114.58 115.09 1wa8 h GLU 67 Ca 0.05 0.00 -0.18 0.00 -0.00 0.00 0.00 59.36 59.22 1wa8 h GLU 67 Cb 0.94 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.69 1wa8 h GLU 67 CO 0.09 0.45 -0.54 -0.07 -0.00 0.00 0.00 179.01 178.93 1wa8 h LEU 68 N 0.00 0.98 0.02 3.06 3.38 0.06 -1.93 115.31 120.89 1wa8 h LEU 68 Ca -0.00 -0.53 -0.00 0.00 0.09 0.00 0.00 57.88 57.43 1wa8 h LEU 68 Cb 1.18 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 41.65 1wa8 h LEU 68 CO 0.06 1.33 -0.01 -0.78 0.09 0.00 0.00 178.44 179.13 1wa8 h ASP 69 N 0.67 -0.02 -0.76 -0.43 1.82 -1.23 -1.43 116.42 115.04 1wa8 h ASP 69 Ca 0.02 -0.75 0.17 0.00 -0.39 0.00 0.00 57.03 56.08 1wa8 h ASP 69 Cb 1.15 0.00 -0.12 0.00 0.68 0.00 0.00 39.33 41.04 1wa8 h ASP 69 CO 0.12 0.78 0.10 1.05 -1.61 0.00 0.00 179.24 179.68 1wa8 h GLU 70 N -0.85 0.17 -0.22 0.28 4.11 -1.09 1.14 114.58 118.12 1wa8 h GLU 70 Ca -0.00 -0.01 -0.16 0.00 0.07 0.00 0.00 59.36 59.26 1wa8 h GLU 70 Cb 0.77 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.97 1wa8 h GLU 70 CO 0.00 0.12 -0.51 0.82 0.07 0.00 0.00 179.01 179.51 1wa8 h ILE 71 N 0.18 1.31 -0.01 -1.06 2.04 -1.42 0.53 117.51 119.08 1wa8 h ILE 71 Ca 0.43 -1.73 -0.05 0.00 1.00 0.00 0.00 64.86 64.51 1wa8 h ILE 71 Cb 0.77 1.68 -0.01 0.00 -0.74 0.00 0.00 36.82 38.53 1wa8 h ILE 71 CO -0.60 0.54 -0.25 -1.28 0.00 0.00 0.00 178.15 176.56 1wa8 h SER 72 N 0.49 0.01 0.52 1.72 0.87 0.10 -2.56 113.55 114.69 1wa8 h SER 72 Ca 0.02 -0.00 -0.28 0.00 -1.23 0.00 0.00 61.79 60.30 1wa8 h SER 72 Cb 1.06 -0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 62.96 1wa8 h SER 72 CO 0.10 0.26 -1.67 0.41 -0.53 0.00 0.00 176.83 175.40 1wa8 n THR 73 N -4.24 1.57 -0.18 2.23 -1.04 0.35 -3.88 114.28 109.09 1wa8 n THR 73 Ca -0.02 -0.78 0.29 0.00 -2.04 0.00 0.00 64.05 61.50 1wa8 n THR 73 Cb 0.31 -1.02 0.72 0.00 -1.82 0.00 0.00 70.33 68.53 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 -0.00 8.00 2.35 0.49 0.34 115.58 126.76 1wa8 h ASN 74 Ca -0.27 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.47 1wa8 h ASN 74 Cb 1.97 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.34 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 1.57 -1.00 2.81 1.08 -1.66 -2.21 117.51 118.10 1wa8 h ILE 75 Ca 0.43 -1.73 0.21 0.00 -0.39 0.00 0.00 64.86 63.38 1wa8 h ILE 75 Cb 1.83 2.71 -0.11 0.00 -3.07 0.00 0.00 36.82 38.19 1wa8 h ILE 75 CO -0.00 0.46 0.61 0.03 -0.69 0.00 0.00 178.15 178.56 1wa8 h ARG 76 N -0.66 0.65 0.00 2.37 -0.00 -0.50 1.01 114.38 117.25 1wa8 h ARG 76 Ca -0.00 -0.04 -0.00 0.00 -0.50 0.00 0.00 59.98 59.43 1wa8 h ARG 76 Cb 0.77 -0.15 -0.00 0.00 0.00 0.00 0.00 29.97 30.60 1wa8 h ARG 76 CO 0.01 0.43 -0.02 1.96 0.00 0.00 0.00 179.97 182.35 1wa8 h GLN 77 N 0.67 0.00 0.00 0.04 4.20 -1.22 -2.93 115.11 115.87 1wa8 h GLN 77 Ca 0.58 0.00 -0.03 0.00 0.06 0.00 0.00 58.65 59.26 1wa8 h GLN 77 Cb 1.04 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.81 1wa8 h GLN 77 CO -0.37 0.02 -0.14 0.00 -0.67 0.00 0.00 178.83 177.67 1wa8 h ALA 78 N 1.98 1.19 0.00 3.87 0.00 0.17 -3.45 119.26 123.02 1wa8 h ALA 78 Ca -0.00 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.78 1wa8 h ALA 78 Cb 0.88 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.64 1wa8 h ALA 78 CO 0.00 0.18 0.00 0.41 0.00 0.00 0.00 179.25 179.84 1wa8 n GLY 79 N -0.44 1.61 2.99 0.00 0.00 -1.00 -5.04 105.19 103.30 1wa8 n GLY 79 Ca -0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.69 1wa8 n GLY 79 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wa8 s VAL 80 N -2.00 2.89 0.00 1.61 0.11 -1.15 -4.74 120.40 117.12 1wa8 s VAL 80 Ca 0.00 -3.23 0.00 0.00 -2.93 0.00 0.00 61.98 55.82 1wa8 s VAL 80 Cb 0.00 -2.97 0.00 0.00 -1.53 0.00 0.00 36.38 31.88 1wa8 s VAL 80 CO 0.00 -0.82 0.44 0.00 -3.33 0.00 0.00 175.10 171.39 1wa8 n GLN 81 N 3.21 0.29 -3.44 1.54 10.64 -1.26 -3.90 117.38 124.46 1wa8 n GLN 81 Ca 0.06 -0.49 -0.28 0.00 -1.83 0.00 0.00 57.00 54.46 1wa8 n GLN 81 Cb 0.34 -0.58 -0.11 0.00 -0.86 0.00 0.00 30.24 29.03 1wa8 n GLN 81 CO 0.00 0.00 0.00 1.52 -1.83 0.00 0.00 177.06 176.75 1wa8 s TYR 82 N -0.11 1.09 0.08 2.61 1.13 -1.26 -4.92 117.35 115.96 1wa8 s TYR 82 Ca 0.00 -2.16 0.00 0.00 -1.41 0.00 0.00 57.07 53.50 1wa8 s TYR 82 Cb 0.00 -1.00 0.00 0.00 -1.10 0.00 0.00 41.96 39.86 1wa8 s TYR 82 CO 0.00 -0.82 0.00 -1.13 -2.51 0.00 0.00 175.55 171.09 1wa8 n SER 83 N 3.19 0.25 -0.99 -0.18 3.41 -1.26 -4.76 113.62 113.28 1wa8 n SER 83 Ca 0.24 0.13 0.03 0.00 -0.26 0.00 0.00 58.87 59.01 1wa8 n SER 83 Cb 0.44 -0.01 0.17 0.00 -0.26 0.00 0.00 64.21 64.55 1wa8 n SER 83 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 1wa8 n ARG 84 N -3.11 2.48 -0.92 4.33 1.74 -1.26 -4.59 116.66 115.34 1wa8 n ARG 84 Ca 0.00 -1.30 -0.24 0.00 -0.77 0.00 0.00 57.85 55.54 1wa8 n ARG 84 Cb 0.16 -1.71 -0.05 0.00 -1.02 0.00 0.00 32.46 29.84 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 5.67 0.00 7.54 0.00 -1.26 -3.29 120.51 129.47 1wa8 n ALA 85 Ca 0.12 -2.33 0.00 0.00 0.00 0.00 0.00 53.44 51.23 1wa8 n ALA 85 Cb 0.58 -2.96 0.00 0.00 0.00 0.00 0.00 19.45 17.07 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 0.96 0.00 0.00 8.00 -1.26 -4.72 116.55 123.19 1wa8 n ASP 86 Ca 0.52 0.00 0.10 0.00 0.71 0.00 0.00 54.79 56.13 1wa8 n ASP 86 Cb 0.28 0.00 0.60 0.00 -0.02 0.00 0.00 41.12 41.98 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1wa8 n GLU 87 N -2.43 0.98 0.09 -1.24 1.02 -1.21 -3.70 120.64 114.15 1wa8 n GLU 87 Ca 0.00 0.00 0.20 0.00 -0.02 0.00 0.00 57.16 57.34 1wa8 n GLU 87 Cb 0.26 -1.32 0.75 0.00 -0.02 0.00 0.00 31.44 31.11 1wa8 n GLU 87 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 1wa8 h GLU 88 N 0.00 0.00 -0.53 3.49 4.39 -1.85 1.49 114.58 121.58 1wa8 h GLU 88 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1wa8 h GLU 88 Cb 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.65 1wa8 h GLU 88 CO 0.00 0.00 0.00 0.94 -1.16 0.00 0.00 179.01 178.79 1wa8 n GLN 89 N -3.78 2.37 -0.07 2.33 7.27 -1.24 -4.23 117.38 120.03 1wa8 n GLN 89 Ca 0.07 -1.61 0.24 0.00 0.07 0.00 0.00 57.00 55.77 1wa8 n GLN 89 Cb 0.61 -1.52 0.71 0.00 2.41 0.00 0.00 30.24 32.45 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.37 0.07 0.00 0.00 177.06 177.50 1wa8 h GLN 90 N 2.43 0.00 0.00 3.69 -0.00 0.18 0.67 115.11 122.08 1wa8 h GLN 90 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1wa8 h GLN 90 Cb 0.81 0.00 0.00 0.00 0.00 0.00 0.00 27.48 28.29 1wa8 h GLN 90 CO 0.09 0.00 0.01 0.37 0.00 0.00 0.00 178.83 179.30 1wa8 h GLN 91 N 0.00 0.00 -0.76 1.69 4.15 -1.79 0.15 115.11 118.55 1wa8 h GLN 91 Ca 0.32 0.00 -0.46 0.00 0.77 0.00 0.00 58.65 59.27 1wa8 h GLN 91 Cb 1.31 0.00 -0.26 0.00 0.21 0.00 0.00 27.48 28.74 1wa8 h GLN 91 CO -0.00 0.00 0.27 0.00 -1.93 0.00 0.00 178.83 177.17 1wa8 n ALA 92 N -1.79 5.34 0.09 3.38 0.00 0.23 -4.49 120.51 123.27 1wa8 n ALA 92 Ca -0.02 -3.27 -0.23 0.00 0.00 0.00 0.00 53.44 49.93 1wa8 n ALA 92 Cb 0.05 -1.16 -0.15 0.00 0.00 0.00 0.00 19.45 18.19 1wa8 n ALA 92 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1wa8 h LEU 93 N 1.45 0.65 0.17 0.00 6.46 -0.82 -3.29 115.31 119.93 1wa8 h LEU 93 Ca 0.46 -0.92 0.00 0.00 -0.12 0.00 0.00 57.88 57.30 1wa8 h LEU 93 Cb 1.74 -0.21 -0.01 0.00 -0.73 0.00 0.00 40.66 41.45 1wa8 h LEU 93 CO 0.97 1.64 -0.14 0.28 -0.62 0.00 0.00 178.44 180.56 1wa8 h SER 94 N -0.06 -0.37 -0.80 1.25 0.02 -1.80 1.05 113.55 112.84 1wa8 h SER 94 Ca -0.25 0.03 0.13 0.00 -0.84 0.00 0.00 61.79 60.86 1wa8 h SER 94 Cb 1.97 0.13 -0.14 0.00 0.14 0.00 0.00 62.40 64.49 1wa8 h SER 94 CO 0.20 -0.22 -0.36 -1.28 -1.14 0.00 0.00 176.83 174.03 1wa8 h SER 95 N -0.33 -1.28 0.42 3.07 0.87 -1.87 -2.30 113.55 112.12 1wa8 h SER 95 Ca -0.00 0.27 -0.02 0.00 -1.23 0.00 0.00 61.79 60.80 1wa8 h SER 95 Cb 0.30 0.66 0.00 0.00 -0.44 0.00 0.00 62.40 62.93 1wa8 h SER 95 CO -0.02 -0.30 -0.20 -0.61 -0.53 0.00 0.00 176.83 175.18 1wa8 h GLN 96 N -0.08 -0.54 -6.72 2.24 4.15 -1.55 -3.45 115.11 109.16 1wa8 h GLN 96 Ca 0.30 0.04 -0.44 0.00 0.77 0.00 0.00 58.65 59.31 1wa8 h GLN 96 Cb 0.58 0.12 0.23 0.00 0.21 0.00 0.00 27.48 28.62 1wa8 h GLN 96 CO -0.84 -0.32 -0.89 -0.12 -1.93 0.00 0.00 178.83 174.73 1wa8 n MET 97 N -5.15 -1.90 -2.90 1.69 1.56 0.36 -5.02 117.12 105.77 1wa8 n MET 97 Ca -0.08 -0.54 -0.10 0.00 -0.27 0.00 0.00 57.70 56.72 1wa8 n MET 97 Cb 0.24 -1.76 -0.01 0.00 2.15 0.00 0.00 33.22 33.84 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 1.90 0.19 0.00 -5.12 0.00 -1.26 -4.80 105.19 96.11 1wa8 n GLY 98 Ca 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 46.02 46.06 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65