#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 -1.46 0.00 2.13 -1.26 -5.09 120.64 114.96 1wa8 n GLU 2 Ca 0.00 0.00 -0.30 0.00 0.66 0.00 0.00 57.16 57.52 1wa8 n GLU 2 Cb 0.00 -0.08 0.20 0.00 0.27 0.00 0.00 31.44 31.83 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.64 -0.41 0.00 0.00 177.13 175.08 1wa8 s MET 3 N -1.08 -0.04 0.01 5.31 -1.94 -1.26 -5.01 119.30 115.29 1wa8 s MET 3 Ca -0.00 -0.08 -0.12 0.00 -1.71 0.00 0.00 55.69 53.77 1wa8 s MET 3 Cb 0.00 -1.74 -0.07 0.00 2.01 0.00 0.00 34.83 35.04 1wa8 s MET 3 CO 0.00 -2.92 0.89 -0.22 -0.01 0.00 0.00 175.02 172.76 1wa8 h LYS 4 N -2.01 -0.42 0.00 2.03 3.64 -1.99 -3.46 116.57 114.36 1wa8 h LYS 4 Ca -0.46 0.03 0.00 0.00 -1.27 0.00 0.00 60.65 58.95 1wa8 h LYS 4 Cb 1.28 0.10 0.00 0.00 -0.41 0.00 0.00 32.23 33.20 1wa8 h LYS 4 CO 0.42 -0.28 0.00 0.25 -2.27 0.00 0.00 179.45 177.57 1wa8 n THR 5 N -3.54 0.00 0.00 1.00 -2.24 -1.26 -5.15 114.28 103.09 1wa8 n THR 5 Ca -0.05 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.73 1wa8 n THR 5 Cb 0.17 -0.20 0.00 0.00 -2.10 0.00 0.00 70.33 68.20 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 -0.17 0.00 -0.08 3.42 8.00 -1.26 -4.95 116.55 121.51 1wa8 n ASP 6 Ca 0.00 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.37 1wa8 n ASP 6 Cb 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 41.12 41.05 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 0.35 -0.15 2.24 0.00 -1.92 -1.27 119.26 118.51 1wa8 h ALA 7 Ca 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 54.91 54.55 1wa8 h ALA 7 Cb 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1wa8 h ALA 7 CO 0.00 0.30 0.10 0.00 0.00 0.00 0.00 179.25 179.65 1wa8 h ALA 8 N 0.68 0.19 -0.08 0.00 0.00 -1.95 0.79 119.26 118.88 1wa8 h ALA 8 Ca 0.04 -0.01 0.03 0.00 0.00 0.00 0.00 54.91 54.97 1wa8 h ALA 8 Cb 0.77 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.46 1wa8 h ALA 8 CO 0.06 -0.33 -0.10 0.00 0.00 0.00 0.00 179.25 178.87 1wa8 h THR 9 N 0.20 0.71 0.62 0.00 1.03 -1.91 0.70 112.91 114.26 1wa8 h THR 9 Ca 0.05 0.00 -0.03 0.00 -0.01 0.00 0.00 66.41 66.42 1wa8 h THR 9 Cb -0.02 0.71 0.01 0.00 -1.07 0.00 0.00 68.15 67.78 1wa8 h THR 9 CO -0.01 0.00 -0.30 -0.07 -0.01 0.00 0.00 175.52 175.13 1wa8 h LEU 10 N -0.14 -0.70 -1.99 0.00 3.38 -0.95 -1.73 115.31 113.18 1wa8 h LEU 10 Ca 0.07 -0.01 0.14 0.00 0.09 0.00 0.00 57.88 58.17 1wa8 h LEU 10 Cb 0.23 0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 1wa8 h LEU 10 CO -0.17 -0.44 0.45 0.00 0.09 0.00 0.00 178.44 178.37 1wa8 h ALA 11 N -0.59 2.28 -0.56 1.53 0.00 0.79 4.16 119.26 126.86 1wa8 h ALA 11 Ca -0.09 -0.02 -0.11 0.00 0.00 0.00 0.00 54.91 54.70 1wa8 h ALA 11 Cb 0.67 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 1wa8 h ALA 11 CO 0.14 -0.70 -0.07 1.96 0.00 0.00 0.00 179.25 180.58 1wa8 h GLN 12 N 0.00 1.04 0.02 0.00 4.20 0.13 -1.33 115.11 119.17 1wa8 h GLN 12 Ca 0.23 -0.37 -0.40 0.00 0.06 0.00 0.00 58.65 58.18 1wa8 h GLN 12 Cb 1.13 -0.08 -0.06 0.00 0.30 0.00 0.00 27.48 28.77 1wa8 h GLN 12 CO -0.00 1.06 -2.36 0.39 -0.67 0.00 0.00 178.83 177.24 1wa8 n GLU 13 N -4.15 0.64 -0.11 1.46 -0.58 0.15 -4.27 120.64 113.78 1wa8 n GLU 13 Ca 0.02 0.22 -0.05 0.00 -0.42 0.00 0.00 57.16 56.93 1wa8 n GLU 13 Cb 0.39 -1.55 0.01 0.00 -0.57 0.00 0.00 31.44 29.72 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 -0.31 0.29 -1.00 0.62 0.00 0.77 0.22 119.26 119.84 1wa8 h ALA 14 Ca -0.58 0.13 0.28 0.00 0.00 0.00 0.00 54.91 54.73 1wa8 h ALA 14 Cb 1.80 0.23 -0.05 0.00 0.00 0.00 0.00 17.79 19.77 1wa8 h ALA 14 CO -0.17 -0.43 0.70 0.78 0.00 0.00 0.00 179.25 180.12 1wa8 h GLY 15 N 0.04 0.31 1.50 0.00 0.00 -1.36 0.66 103.07 104.24 1wa8 h GLY 15 Ca 0.18 -0.06 -0.29 0.00 0.00 0.00 0.00 47.33 47.16 1wa8 h GLY 15 CO -0.34 -0.02 -1.33 3.43 0.00 0.00 0.00 176.54 178.27 1wa8 h ASN 16 N 0.12 0.54 0.17 0.19 4.21 -0.85 -3.34 115.58 116.61 1wa8 h ASN 16 Ca 0.50 -0.58 -0.01 0.00 1.21 0.00 0.00 56.30 57.41 1wa8 h ASN 16 Cb 1.76 -0.17 0.00 0.00 -1.12 0.00 0.00 38.32 38.79 1wa8 h ASN 16 CO -0.08 1.46 -0.08 0.15 -1.29 0.00 0.00 177.43 177.59 1wa8 h PHE 17 N 0.09 -0.21 -1.47 1.19 3.57 0.22 -2.62 116.94 117.72 1wa8 h PHE 17 Ca -0.18 -0.00 0.49 0.00 3.53 0.00 0.00 57.97 61.81 1wa8 h PHE 17 Cb 2.03 0.07 -0.13 0.00 2.79 0.00 0.00 35.95 40.71 1wa8 h PHE 17 CO 0.08 0.01 0.97 0.39 -2.23 0.00 0.00 178.31 177.52 1wa8 n GLU 18 N -5.11 -0.03 -0.09 1.11 1.02 0.58 0.32 120.64 118.44 1wa8 n GLU 18 Ca -0.09 1.22 -0.14 0.00 -0.02 0.00 0.00 57.16 58.13 1wa8 n GLU 18 Cb 0.17 -2.46 -0.03 0.00 -0.02 0.00 0.00 31.44 29.10 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 0.89 -0.28 3.49 2.43 -1.60 -1.51 114.38 117.79 1wa8 h ARG 19 Ca 0.89 -0.53 -0.10 0.00 -0.81 0.00 0.00 59.98 59.43 1wa8 h ARG 19 Cb 2.98 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 32.57 1wa8 h ARG 19 CO -0.39 1.17 -0.20 0.82 -1.51 0.00 0.00 179.97 179.87 1wa8 h ILE 20 N 0.69 1.30 0.39 1.20 2.04 0.52 0.15 117.51 123.80 1wa8 h ILE 20 Ca 0.03 -1.33 -0.01 0.00 1.00 0.00 0.00 64.86 64.55 1wa8 h ILE 20 Cb 1.10 1.54 -0.01 0.00 -0.74 0.00 0.00 36.82 38.71 1wa8 h ILE 20 CO 0.11 0.42 -0.30 -1.28 0.00 0.00 0.00 178.15 177.10 1wa8 h SER 21 N 0.38 -0.79 -0.38 1.72 0.87 -0.37 0.76 113.55 115.74 1wa8 h SER 21 Ca 0.06 0.06 -0.00 0.00 -1.23 0.00 0.00 61.79 60.67 1wa8 h SER 21 Cb 0.74 0.25 -0.02 0.00 -0.44 0.00 0.00 62.40 62.93 1wa8 h SER 21 CO 0.05 -0.45 0.23 1.23 -0.53 0.00 0.00 176.83 177.36 1wa8 h GLY 22 N -0.69 0.56 1.43 5.77 0.00 -1.29 -0.93 103.07 107.93 1wa8 h GLY 22 Ca -0.03 -0.23 -0.00 0.00 0.00 0.00 0.00 47.33 47.06 1wa8 h GLY 22 CO -0.01 0.23 0.35 -0.55 0.00 0.00 0.00 176.54 176.56 1wa8 h ASP 23 N 0.50 0.67 -0.44 0.19 3.45 -0.47 0.54 116.42 120.87 1wa8 h ASP 23 Ca 0.14 -0.03 -0.04 0.00 0.43 0.00 0.00 57.03 57.53 1wa8 h ASP 23 Cb 0.01 -0.17 -0.02 0.00 -0.56 0.00 0.00 39.33 38.59 1wa8 h ASP 23 CO -0.03 0.51 0.13 -0.07 -1.57 0.00 0.00 179.24 178.21 1wa8 h LEU 24 N 0.78 0.64 -0.69 1.55 3.38 0.13 -0.57 115.31 120.53 1wa8 h LEU 24 Ca 0.21 -0.22 -0.14 0.00 0.09 0.00 0.00 57.88 57.82 1wa8 h LEU 24 Cb -0.04 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.53 1wa8 h LEU 24 CO -0.04 0.69 -0.47 0.50 0.09 0.00 0.00 178.44 179.21 1wa8 h LYS 25 N 0.57 0.44 0.72 1.13 3.64 -0.19 -1.50 116.57 121.38 1wa8 h LYS 25 Ca 0.14 -0.24 -0.03 0.00 -1.27 0.00 0.00 60.65 59.24 1wa8 h LYS 25 Cb 0.28 0.01 0.01 0.00 -0.41 0.00 0.00 32.23 32.12 1wa8 h LYS 25 CO -0.00 0.82 -0.36 1.15 -2.27 0.00 0.00 179.45 178.79 1wa8 h THR 26 N 0.35 0.27 -0.55 1.00 2.02 0.48 0.60 112.91 117.09 1wa8 h THR 26 Ca 0.02 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.22 1wa8 h THR 26 Cb 0.96 0.27 -0.03 0.00 -1.74 0.00 0.00 68.15 67.60 1wa8 h THR 26 CO 0.08 0.00 0.34 1.56 0.37 0.00 0.00 175.52 177.87 1wa8 h GLN 27 N -0.98 0.65 -0.77 6.66 1.08 -1.12 -0.59 115.11 120.05 1wa8 h GLN 27 Ca -0.10 -0.04 0.11 0.00 -1.45 0.00 0.00 58.65 57.17 1wa8 h GLN 27 Cb 0.76 -0.15 -0.08 0.00 -0.05 0.00 0.00 27.48 27.97 1wa8 h GLN 27 CO 0.15 0.43 0.39 0.82 -0.95 0.00 0.00 178.83 179.68 1wa8 h ILE 28 N 0.67 0.82 -0.73 2.54 2.04 -1.10 0.11 117.51 121.87 1wa8 h ILE 28 Ca 0.22 -0.22 -0.06 0.00 1.00 0.00 0.00 64.86 65.80 1wa8 h ILE 28 Cb -0.00 0.13 -0.03 0.00 -0.74 0.00 0.00 36.82 36.18 1wa8 h ILE 28 CO -0.09 0.12 0.21 -0.78 0.00 0.00 0.00 178.15 177.61 1wa8 h ASP 29 N 0.63 1.07 -0.22 1.72 1.82 0.02 -0.00 116.42 121.46 1wa8 h ASP 29 Ca 0.39 -0.21 0.05 0.00 -0.39 0.00 0.00 57.03 56.87 1wa8 h ASP 29 Cb 0.45 -0.28 -0.05 0.00 0.68 0.00 0.00 39.33 40.13 1wa8 h ASP 29 CO -0.30 1.01 -0.09 1.56 -1.61 0.00 0.00 179.24 179.81 1wa8 h GLN 30 N 1.09 -0.05 0.49 0.28 1.08 0.70 0.45 115.11 119.15 1wa8 h GLN 30 Ca 0.23 0.00 -0.02 0.00 -1.45 0.00 0.00 58.65 57.41 1wa8 h GLN 30 Cb 0.33 0.01 0.00 0.00 -0.05 0.00 0.00 27.48 27.78 1wa8 h GLN 30 CO -0.00 -0.04 -0.24 0.28 -0.95 0.00 0.00 178.83 177.89 1wa8 h VAL 31 N -0.05 0.46 -1.07 -0.54 2.07 -0.97 1.68 116.25 117.82 1wa8 h VAL 31 Ca 0.12 -0.32 0.29 0.00 0.82 0.00 0.00 66.70 67.60 1wa8 h VAL 31 Cb 0.23 0.59 -0.10 0.00 -1.52 0.00 0.00 31.29 30.48 1wa8 h VAL 31 CO -0.26 0.05 0.68 -0.33 0.02 0.00 0.00 177.57 177.73 1wa8 h GLU 32 N -0.87 0.36 0.00 1.57 5.08 -0.73 1.61 114.58 121.61 1wa8 h GLU 32 Ca -0.07 -0.02 -0.03 0.00 -1.00 0.00 0.00 59.36 58.25 1wa8 h GLU 32 Cb 0.59 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.75 1wa8 h GLU 32 CO 0.11 0.24 -0.17 1.03 -1.00 0.00 0.00 179.01 179.22 1wa8 h SER 33 N 0.37 0.00 -0.64 1.42 0.87 0.22 -3.33 113.55 112.47 1wa8 h SER 33 Ca 0.64 -0.57 0.11 0.00 -1.23 0.00 0.00 61.79 60.73 1wa8 h SER 33 Cb 1.62 0.00 -0.08 0.00 -0.44 0.00 0.00 62.40 63.50 1wa8 h SER 33 CO -0.35 0.88 0.23 0.74 -0.53 0.00 0.00 176.83 177.80 1wa8 h THR 34 N -1.00 0.73 -0.03 2.23 2.02 0.36 0.59 112.91 117.81 1wa8 h THR 34 Ca -0.04 -0.14 0.01 0.00 0.77 0.00 0.00 66.41 67.02 1wa8 h THR 34 Cb 0.69 0.30 -0.00 0.00 -1.74 0.00 0.00 68.15 67.39 1wa8 h THR 34 CO -0.02 0.07 0.41 0.00 0.37 0.00 0.00 175.52 176.34 1wa8 h ALA 35 N 1.45 1.45 -0.30 6.16 0.00 0.22 -0.10 119.26 128.14 1wa8 h ALA 35 Ca 0.33 -0.00 0.06 0.00 0.00 0.00 0.00 54.91 55.29 1wa8 h ALA 35 Cb 0.44 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.17 1wa8 h ALA 35 CO -0.34 -0.42 -0.04 0.78 0.00 0.00 0.00 179.25 179.23 1wa8 h GLY 36 N 0.00 0.26 2.00 0.00 0.00 0.09 0.50 103.07 105.92 1wa8 h GLY 36 Ca 0.02 0.07 -0.01 0.00 0.00 0.00 0.00 47.33 47.41 1wa8 h GLY 36 CO -0.00 -0.09 -0.03 1.76 0.00 0.00 0.00 176.54 178.18 1wa8 h SER 37 N 0.04 0.00 0.00 0.19 0.02 -1.14 0.37 113.55 113.03 1wa8 h SER 37 Ca 0.15 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.10 1wa8 h SER 37 Cb 0.21 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.75 1wa8 h SER 37 CO -0.28 0.03 0.00 0.18 -1.14 0.00 0.00 176.83 175.62 1wa8 n LEU 38 N -3.19 0.04 0.21 5.07 7.99 0.52 -2.48 117.00 125.16 1wa8 n LEU 38 Ca -0.01 0.50 0.18 0.00 -0.01 0.00 0.00 56.01 56.66 1wa8 n LEU 38 Cb 0.23 -0.49 0.75 0.00 -0.11 0.00 0.00 43.42 43.79 1wa8 n LEU 38 CO 0.26 -0.49 1.15 0.06 -1.51 0.00 0.00 177.39 176.86 1wa8 h GLN 39 N 0.00 0.00 -0.01 3.23 3.07 -0.19 1.92 115.11 123.13 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 0.00 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.56 1wa8 h GLN 39 CO 0.00 0.00 -0.12 0.41 0.09 0.00 0.00 178.83 179.21 1wa8 n GLY 40 N -1.37 -0.36 2.85 0.06 0.00 0.12 -4.71 105.19 101.77 1wa8 n GLY 40 Ca 0.03 -0.41 -0.13 0.00 0.00 0.00 0.00 46.02 45.51 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 -2.26 0.28 -0.02 1.61 -0.21 0.65 -5.00 119.66 114.71 1wa8 s GLN 41 Ca 0.32 0.39 -0.29 0.00 0.02 0.00 0.00 55.36 55.80 1wa8 s GLN 41 Cb 0.20 -0.79 0.08 0.00 1.00 0.00 0.00 33.01 33.50 1wa8 s GLN 41 CO 0.43 -0.64 0.73 -1.58 -2.12 0.00 0.00 175.29 172.11 1wa8 s TRP 42 N 2.45 -0.56 -0.41 0.91 0.52 -1.25 -4.61 118.94 115.99 1wa8 s TRP 42 Ca 0.10 0.79 0.05 0.00 0.02 0.00 0.00 56.10 57.06 1wa8 s TRP 42 Cb -0.15 0.46 0.19 0.00 -1.15 0.00 0.00 33.47 32.81 1wa8 s TRP 42 CO -0.14 -0.61 0.38 0.54 0.02 0.00 0.00 176.95 177.14 1wa8 n ARG 43 N 0.49 0.30 0.00 4.98 5.12 -1.26 -4.89 116.66 121.40 1wa8 n ARG 43 Ca -0.16 -3.16 0.00 0.00 -1.93 0.00 0.00 57.85 52.59 1wa8 n ARG 43 Cb 0.59 -1.57 0.00 0.00 -1.16 0.00 0.00 32.46 30.33 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 2.53 0.54 0.28 -0.13 0.00 -1.26 -4.70 105.19 102.46 1wa8 n GLY 44 Ca 0.28 -2.03 0.12 0.00 0.00 0.00 0.00 46.02 44.40 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 0.00 1.69 -0.99 4.61 0.00 -2.00 -0.64 119.26 121.92 1wa8 h ALA 45 Ca 0.00 -0.00 0.29 0.00 0.00 0.00 0.00 54.91 55.19 1wa8 h ALA 45 Cb 0.00 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 17.75 1wa8 h ALA 45 CO 0.00 0.01 0.75 0.00 0.00 0.00 0.00 179.25 180.01 1wa8 h ALA 46 N 1.99 2.92 0.09 0.00 0.00 -1.97 1.32 119.26 123.61 1wa8 h ALA 46 Ca -0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 1wa8 h ALA 46 Cb 0.01 0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.88 1wa8 h ALA 46 CO 0.00 -1.26 -0.05 0.78 0.00 0.00 0.00 179.25 178.72 1wa8 h GLY 47 N 0.00 -0.13 1.47 0.00 0.00 -1.45 -1.57 103.07 101.39 1wa8 h GLY 47 Ca 0.47 0.05 0.07 0.00 0.00 0.00 0.00 47.33 47.92 1wa8 h GLY 47 CO -0.00 -0.05 0.21 -0.91 0.00 0.00 0.00 176.54 175.78 1wa8 h THR 48 N -0.29 0.90 0.11 4.70 1.35 -1.49 1.98 112.91 120.18 1wa8 h THR 48 Ca -0.01 -0.03 -0.01 0.00 -0.55 0.00 0.00 66.41 65.81 1wa8 h THR 48 Cb 0.10 0.80 0.00 0.00 -1.73 0.00 0.00 68.15 67.31 1wa8 h THR 48 CO 0.02 0.02 -0.05 0.00 -0.25 0.00 0.00 175.52 175.26 1wa8 h ALA 49 N 1.85 -0.15 0.03 6.62 0.00 0.16 0.35 119.26 128.12 1wa8 h ALA 49 Ca 0.14 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 1wa8 h ALA 49 Cb 0.42 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.27 1wa8 h ALA 49 CO -0.01 -0.44 -0.01 0.00 0.00 0.00 0.00 179.25 178.78 1wa8 h ALA 50 N 0.43 -0.04 -0.63 0.00 0.00 -0.28 -2.52 119.26 116.23 1wa8 h ALA 50 Ca -0.01 -0.33 0.12 0.00 0.00 0.00 0.00 54.91 54.69 1wa8 h ALA 50 Cb 0.35 0.02 -0.12 0.00 0.00 0.00 0.00 17.79 18.03 1wa8 h ALA 50 CO 0.02 -0.17 -0.20 0.37 0.00 0.00 0.00 179.25 179.28 1wa8 h GLN 51 N -0.75 -0.04 0.23 0.00 -0.00 0.31 0.71 115.11 115.57 1wa8 h GLN 51 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1wa8 h GLN 51 Cb 0.67 0.01 -0.01 0.00 0.00 0.00 0.00 27.48 28.14 1wa8 h GLN 51 CO 0.01 -0.03 -0.20 0.00 0.00 0.00 0.00 178.83 178.61 1wa8 h ALA 52 N 1.50 -0.43 -0.56 3.38 0.00 -0.99 0.24 119.26 122.41 1wa8 h ALA 52 Ca 0.29 -0.07 0.16 0.00 0.00 0.00 0.00 54.91 55.30 1wa8 h ALA 52 Cb 0.50 0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.54 1wa8 h ALA 52 CO -0.67 -0.76 0.40 0.00 0.00 0.00 0.00 179.25 178.22 1wa8 h ALA 53 N 0.27 2.52 -0.04 0.00 0.00 -0.57 0.56 119.26 122.00 1wa8 h ALA 53 Ca -0.01 -0.02 -0.20 0.00 0.00 0.00 0.00 54.91 54.68 1wa8 h ALA 53 Cb 0.41 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.24 1wa8 h ALA 53 CO -0.03 -0.68 -0.83 0.28 0.00 0.00 0.00 179.25 178.00 1wa8 h VAL 54 N 0.01 1.40 0.32 0.00 2.07 0.20 -1.46 116.25 118.79 1wa8 h VAL 54 Ca 0.27 -2.31 -0.02 0.00 0.82 0.00 0.00 66.70 65.46 1wa8 h VAL 54 Cb 1.05 2.27 0.00 0.00 -1.52 0.00 0.00 31.29 33.09 1wa8 h VAL 54 CO -0.01 0.69 -0.15 0.58 0.02 0.00 0.00 177.57 178.70 1wa8 h VAL 55 N 0.24 0.65 -0.22 2.57 2.07 0.32 0.46 116.25 122.35 1wa8 h VAL 55 Ca -0.05 -0.62 0.04 0.00 0.82 0.00 0.00 66.70 66.90 1wa8 h VAL 55 Cb 1.43 0.94 -0.04 0.00 -1.52 0.00 0.00 31.29 32.10 1wa8 h VAL 55 CO 0.14 0.11 -0.06 0.03 0.02 0.00 0.00 177.57 177.81 1wa8 h ARG 56 N -0.80 -0.01 -0.32 1.57 3.08 -0.89 0.14 114.38 117.15 1wa8 h ARG 56 Ca -0.04 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.00 1wa8 h ARG 56 Cb 0.52 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.55 1wa8 h ARG 56 CO 0.07 -0.01 0.16 0.35 -1.07 0.00 0.00 179.97 179.47 1wa8 h PHE 57 N -0.01 0.45 0.35 3.04 3.57 -1.28 -0.99 116.94 122.07 1wa8 h PHE 57 Ca 0.11 -0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.59 1wa8 h PHE 57 Cb 0.17 -0.14 -0.03 0.00 2.79 0.00 0.00 35.95 38.74 1wa8 h PHE 57 CO -0.24 0.39 -0.43 1.96 -2.23 0.00 0.00 178.31 177.77 1wa8 h GLN 58 N 0.38 -0.79 -0.55 1.11 1.08 0.44 1.35 115.11 118.14 1wa8 h GLN 58 Ca 0.11 0.05 0.14 0.00 -1.45 0.00 0.00 58.65 57.50 1wa8 h GLN 58 Cb 0.11 0.18 -0.03 0.00 -0.05 0.00 0.00 27.48 27.69 1wa8 h GLN 58 CO -0.01 -0.52 0.38 0.93 -0.95 0.00 0.00 178.83 178.66 1wa8 h GLU 59 N -0.82 0.13 0.00 1.46 4.39 -0.68 0.43 114.58 119.49 1wa8 h GLU 59 Ca -0.03 -0.01 -0.18 0.00 0.34 0.00 0.00 59.36 59.49 1wa8 h GLU 59 Cb 0.75 -0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 29.34 1wa8 h GLU 59 CO -0.11 0.09 -0.84 0.00 -1.16 0.00 0.00 179.01 176.98 1wa8 h ALA 60 N 1.73 0.47 -0.25 3.43 0.00 0.25 -3.06 119.26 121.83 1wa8 h ALA 60 Ca 0.26 -0.77 0.04 0.00 0.00 0.00 0.00 54.91 54.45 1wa8 h ALA 60 Cb 0.85 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.47 1wa8 h ALA 60 CO -0.03 1.05 -0.02 0.00 0.00 0.00 0.00 179.25 180.25 1wa8 h ALA 61 N 1.16 0.20 -0.20 0.00 0.00 0.64 0.44 119.26 121.50 1wa8 h ALA 61 Ca -0.01 0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1wa8 h ALA 61 Cb 1.63 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 19.55 1wa8 h ALA 61 CO 0.11 -0.44 0.08 -0.91 0.00 0.00 0.00 179.25 178.09 1wa8 h ASN 62 N 0.05 0.28 -0.90 0.00 2.35 -1.53 0.27 115.58 116.10 1wa8 h ASN 62 Ca 0.12 -0.17 0.14 0.00 -0.55 0.00 0.00 56.30 55.84 1wa8 h ASN 62 Cb 0.16 -0.07 -0.07 0.00 0.05 0.00 0.00 38.32 38.39 1wa8 h ASN 62 CO -0.22 0.37 0.58 0.50 -1.65 0.00 0.00 177.43 177.01 1wa8 h LYS 63 N 0.17 0.72 -0.03 0.81 1.63 -1.28 0.75 116.57 119.33 1wa8 h LYS 63 Ca 0.07 -0.04 -0.21 0.00 -0.85 0.00 0.00 60.65 59.62 1wa8 h LYS 63 Cb 0.18 -0.16 -0.00 0.00 -0.60 0.00 0.00 32.23 31.65 1wa8 h LYS 63 CO -0.01 0.47 -0.85 1.96 -3.45 0.00 0.00 179.45 177.58 1wa8 h GLN 64 N 0.74 0.40 -0.05 1.90 1.08 0.49 -2.09 115.11 117.57 1wa8 h GLN 64 Ca 0.45 -0.38 -0.11 0.00 -1.45 0.00 0.00 58.65 57.15 1wa8 h GLN 64 Cb 0.67 0.10 -0.01 0.00 -0.05 0.00 0.00 27.48 28.18 1wa8 h GLN 64 CO -0.21 1.05 -0.48 0.87 -0.95 0.00 0.00 178.83 179.10 1wa8 h LYS 65 N 0.24 0.13 0.03 1.46 6.56 0.22 0.74 116.57 125.96 1wa8 h LYS 65 Ca -0.06 -0.07 -0.00 0.00 -1.06 0.00 0.00 60.65 59.46 1wa8 h LYS 65 Cb 1.47 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 33.13 1wa8 h LYS 65 CO 0.15 0.59 -0.02 0.37 -2.06 0.00 0.00 179.45 178.48 1wa8 h GLN 66 N 0.11 -0.04 0.00 3.15 5.75 0.46 0.16 115.11 124.69 1wa8 h GLN 66 Ca 0.00 0.00 -0.10 0.00 -0.15 0.00 0.00 58.65 58.40 1wa8 h GLN 66 Cb 0.90 0.01 -0.01 0.00 1.07 0.00 0.00 27.48 29.44 1wa8 h GLN 66 CO 0.07 0.49 -0.50 0.93 -2.65 0.00 0.00 178.83 177.17 1wa8 h GLU 67 N -0.61 0.00 -0.06 1.69 3.07 -1.33 0.24 114.58 117.58 1wa8 h GLU 67 Ca -0.00 0.00 -0.23 0.00 -0.50 0.00 0.00 59.36 58.63 1wa8 h GLU 67 Cb 0.55 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 28.47 1wa8 h GLU 67 CO 0.01 0.50 -0.88 1.25 -1.40 0.00 0.00 179.01 178.49 1wa8 h LEU 68 N 0.00 0.74 0.01 1.33 5.85 0.51 -1.83 115.31 121.92 1wa8 h LEU 68 Ca -0.00 -0.54 -0.00 0.00 0.84 0.00 0.00 57.88 58.18 1wa8 h LEU 68 Cb 1.04 -0.22 0.00 0.00 0.37 0.00 0.00 40.66 41.85 1wa8 h LEU 68 CO 0.06 1.33 -0.00 -0.78 -0.34 0.00 0.00 178.44 178.71 1wa8 h ASP 69 N 0.37 -0.01 -0.60 1.25 1.82 -0.53 -2.31 116.42 116.42 1wa8 h ASP 69 Ca -0.07 -0.78 0.11 0.00 -0.39 0.00 0.00 57.03 55.89 1wa8 h ASP 69 Cb 1.50 0.00 -0.08 0.00 0.68 0.00 0.00 39.33 41.43 1wa8 h ASP 69 CO 0.17 0.79 0.14 1.05 -1.61 0.00 0.00 179.24 179.78 1wa8 h GLU 70 N -0.82 0.27 -0.76 0.28 4.11 -0.61 0.51 114.58 117.56 1wa8 h GLU 70 Ca -0.00 -0.02 -0.03 0.00 0.07 0.00 0.00 59.36 59.38 1wa8 h GLU 70 Cb 0.79 -0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.95 1wa8 h GLU 70 CO 0.00 0.18 0.36 0.82 0.07 0.00 0.00 179.01 180.43 1wa8 h ILE 71 N 0.28 1.25 0.00 -1.06 2.04 -1.41 1.27 117.51 119.88 1wa8 h ILE 71 Ca 0.31 -0.71 -0.04 0.00 1.00 0.00 0.00 64.86 65.43 1wa8 h ILE 71 Cb 0.46 0.30 -0.01 0.00 -0.74 0.00 0.00 36.82 36.83 1wa8 h ILE 71 CO -0.39 0.30 -0.19 -1.28 0.00 0.00 0.00 178.15 176.59 1wa8 h SER 72 N 1.08 0.00 0.60 1.72 0.87 -0.29 -2.29 113.55 115.24 1wa8 h SER 72 Ca 0.26 0.00 -0.16 0.00 -1.23 0.00 0.00 61.79 60.66 1wa8 h SER 72 Cb 0.14 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.07 1wa8 h SER 72 CO -0.03 0.19 -1.53 0.41 -0.53 0.00 0.00 176.83 175.34 1wa8 n THR 73 N -3.69 1.09 0.30 2.23 -1.04 0.16 -3.85 114.28 109.47 1wa8 n THR 73 Ca -0.01 -0.68 0.19 0.00 -2.04 0.00 0.00 64.05 61.50 1wa8 n THR 73 Cb 0.30 -0.64 1.01 0.00 -1.82 0.00 0.00 70.33 69.19 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 0.04 8.00 2.35 0.22 -1.35 115.58 124.83 1wa8 h ASN 74 Ca -0.18 0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 55.57 1wa8 h ASN 74 Cb 1.57 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.94 1wa8 h ASN 74 CO 0.04 0.00 -0.02 0.40 -1.65 0.00 0.00 177.43 176.20 1wa8 h ILE 75 N 0.00 1.33 -0.52 2.81 1.08 -1.65 -3.01 117.51 117.55 1wa8 h ILE 75 Ca 0.02 -1.61 0.15 0.00 -0.39 0.00 0.00 64.86 63.03 1wa8 h ILE 75 Cb 0.15 2.34 -0.02 0.00 -3.07 0.00 0.00 36.82 36.22 1wa8 h ILE 75 CO -0.00 0.38 0.50 0.03 -0.69 0.00 0.00 178.15 178.37 1wa8 h ARG 76 N -0.82 0.00 0.00 2.37 3.08 -1.43 1.08 114.38 118.67 1wa8 h ARG 76 Ca -0.01 0.00 -0.11 0.00 0.07 0.00 0.00 59.98 59.94 1wa8 h ARG 76 Cb 0.67 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.71 1wa8 h ARG 76 CO 0.01 0.00 -0.51 1.96 -1.07 0.00 0.00 179.97 180.36 1wa8 h GLN 77 N 0.00 0.00 0.00 0.04 1.08 -1.39 -2.89 115.11 111.95 1wa8 h GLN 77 Ca 0.25 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.45 1wa8 h GLN 77 Cb 1.24 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.67 1wa8 h GLN 77 CO -0.00 0.51 0.00 0.00 -0.95 0.00 0.00 178.83 178.39 1wa8 h ALA 78 N 1.49 1.00 0.00 3.87 0.00 0.14 -3.45 119.26 122.31 1wa8 h ALA 78 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1wa8 h ALA 78 Cb 1.24 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1wa8 h ALA 78 CO 0.07 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.73 1wa8 n GLY 79 N -0.17 1.41 3.39 0.00 0.00 -1.09 -4.95 105.19 103.78 1wa8 n GLY 79 Ca 0.00 0.00 -0.45 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 5.10 -0.00 1.61 1.01 -1.21 -4.61 120.40 120.30 1wa8 s VAL 80 Ca 0.00 -1.87 0.00 0.00 0.00 0.00 0.00 61.98 60.11 1wa8 s VAL 80 Cb 0.00 -4.62 0.00 0.00 0.00 0.00 0.00 36.38 31.76 1wa8 s VAL 80 CO 0.00 -1.27 0.51 0.00 0.00 0.00 0.00 175.10 174.34 1wa8 n GLN 81 N 5.48 0.01 -3.28 2.72 10.64 -1.26 -4.32 117.38 127.37 1wa8 n GLN 81 Ca 0.16 -0.51 -0.05 0.00 -1.83 0.00 0.00 57.00 54.77 1wa8 n GLN 81 Cb 0.47 -0.50 -0.05 0.00 -0.86 0.00 0.00 30.24 29.30 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 -1.14 0.08 2.61 1.13 -1.26 -5.00 117.35 113.76 1wa8 s TYR 82 Ca 0.00 0.92 0.00 0.00 -1.41 0.00 0.00 57.07 56.58 1wa8 s TYR 82 Cb 0.00 0.12 0.00 0.00 -1.10 0.00 0.00 41.96 40.98 1wa8 s TYR 82 CO 0.00 -0.86 0.00 0.45 -2.51 0.00 0.00 175.55 172.63 1wa8 n SER 83 N 5.38 -0.26 0.10 -0.18 2.88 -1.26 -4.69 113.62 115.59 1wa8 n SER 83 Ca -0.01 0.15 0.12 0.00 -1.33 0.00 0.00 58.87 57.80 1wa8 n SER 83 Cb 0.50 0.36 0.45 0.00 -0.75 0.00 0.00 64.21 64.78 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 -2.75 0.19 0.27 -1.46 1.85 -1.26 -2.79 116.66 110.71 1wa8 n ARG 84 Ca 0.00 0.27 0.11 0.00 -1.00 0.00 0.00 57.85 57.23 1wa8 n ARG 84 Cb 0.00 -1.78 0.73 0.00 -1.05 0.00 0.00 32.46 30.36 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1wa8 h ALA 85 N 2.48 1.71 0.73 2.89 0.00 -1.95 0.79 119.26 125.91 1wa8 h ALA 85 Ca 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 1wa8 h ALA 85 Cb 0.55 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.34 1wa8 h ALA 85 CO 0.00 0.05 -0.35 0.22 0.00 0.00 0.00 179.25 179.17 1wa8 h ASP 86 N 0.00 -0.83 -0.28 0.00 1.82 -1.89 -1.83 116.42 113.41 1wa8 h ASP 86 Ca -0.00 0.03 -0.04 0.00 -0.39 0.00 0.00 57.03 56.63 1wa8 h ASP 86 Cb 0.08 0.22 -0.01 0.00 0.68 0.00 0.00 39.33 40.30 1wa8 h ASP 86 CO 0.01 -0.48 0.03 1.05 -1.61 0.00 0.00 179.24 178.23 1wa8 h GLU 87 N -1.22 0.48 -0.57 0.28 4.11 -1.66 -3.15 114.58 112.86 1wa8 h GLU 87 Ca -0.10 -0.14 0.08 0.00 0.07 0.00 0.00 59.36 59.27 1wa8 h GLU 87 Cb 0.75 -0.05 -0.10 0.00 0.50 0.00 0.00 28.75 29.85 1wa8 h GLU 87 CO 0.16 0.61 -0.44 1.49 0.07 0.00 0.00 179.01 180.90 1wa8 h GLU 88 N 0.29 -0.23 -1.00 1.06 4.57 0.55 0.13 114.58 119.95 1wa8 h GLU 88 Ca 0.08 0.02 0.19 0.00 -1.18 0.00 0.00 59.36 58.47 1wa8 h GLU 88 Cb 0.38 0.05 -0.18 0.00 -0.16 0.00 0.00 28.75 28.84 1wa8 h GLU 88 CO 0.01 -0.15 -0.28 0.94 -1.18 0.00 0.00 179.01 178.35 1wa8 n GLN 89 N -5.40 -0.12 -0.07 1.92 7.27 -0.69 0.97 117.38 121.26 1wa8 n GLN 89 Ca 0.01 1.55 -0.08 0.00 0.07 0.00 0.00 57.00 58.55 1wa8 n GLN 89 Cb 0.35 -2.32 -0.01 0.00 2.41 0.00 0.00 30.24 30.67 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 0.00 0.25 -0.48 3.69 4.15 -0.85 -2.44 115.11 119.43 1wa8 h GLN 90 Ca 0.45 -0.01 0.10 0.00 0.77 0.00 0.00 58.65 59.95 1wa8 h GLN 90 Cb 0.70 -0.06 -0.09 0.00 0.21 0.00 0.00 27.48 28.25 1wa8 h GLN 90 CO -1.02 0.16 -0.09 0.37 -1.93 0.00 0.00 178.83 176.32 1wa8 h GLN 91 N 0.25 0.02 -0.33 1.69 -0.00 0.17 0.77 115.11 117.69 1wa8 h GLN 91 Ca 0.11 -0.00 0.09 0.00 -0.00 0.00 0.00 58.65 58.86 1wa8 h GLN 91 Cb 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 27.48 27.52 1wa8 h GLN 91 CO -0.10 0.02 0.37 0.00 0.00 0.00 0.00 178.83 179.12 1wa8 h ALA 92 N 1.47 1.99 -1.19 3.38 0.00 -0.52 0.52 119.26 124.91 1wa8 h ALA 92 Ca 0.23 -0.01 -0.72 0.00 0.00 0.00 0.00 54.91 54.41 1wa8 h ALA 92 Cb 0.36 0.02 -0.31 0.00 0.00 0.00 0.00 17.79 17.86 1wa8 h ALA 92 CO -0.47 -0.53 0.55 -0.11 0.00 0.00 0.00 179.25 178.68 1wa8 n LEU 93 N -3.71 6.70 0.09 0.00 7.94 0.27 -4.48 117.00 123.81 1wa8 n LEU 93 Ca 0.05 -5.01 0.00 0.00 -1.11 0.00 0.00 56.01 49.95 1wa8 n LEU 93 Cb 0.52 -0.90 0.00 0.00 0.53 0.00 0.00 43.42 43.57 1wa8 n LEU 93 CO 0.27 1.92 -0.03 -0.24 -1.11 0.00 0.00 177.39 178.20 1wa8 n SER 94 N -0.48 0.06 -0.35 1.96 2.88 0.17 -4.68 113.62 113.18 1wa8 n SER 94 Ca 0.49 0.30 -0.04 0.00 -1.33 0.00 0.00 58.87 58.29 1wa8 n SER 94 Cb 0.35 0.18 0.00 0.00 -0.75 0.00 0.00 64.21 63.99 1wa8 n SER 94 CO 0.00 0.00 0.00 0.77 -1.23 0.00 0.00 175.04 174.58 1wa8 h SER 95 N 0.00 -1.55 0.55 -3.46 4.64 -1.78 -1.58 113.55 110.36 1wa8 h SER 95 Ca 0.00 0.30 -0.03 0.00 -0.47 0.00 0.00 61.79 61.59 1wa8 h SER 95 Cb 0.07 0.77 0.00 0.00 -0.31 0.00 0.00 62.40 62.93 1wa8 h SER 95 CO 0.00 -0.29 -0.30 -0.61 -0.87 0.00 0.00 176.83 174.77 1wa8 h GLN 96 N -0.04 -0.75 -5.61 4.77 4.15 -1.90 -3.35 115.11 112.38 1wa8 h GLN 96 Ca 0.28 0.05 -0.27 0.00 0.77 0.00 0.00 58.65 59.48 1wa8 h GLN 96 Cb 0.56 0.17 -0.04 0.00 0.21 0.00 0.00 27.48 28.38 1wa8 h GLN 96 CO -0.91 -0.50 0.73 1.41 -1.93 0.00 0.00 178.83 177.63 1wa8 s MET 97 N -4.77 2.42 0.00 1.69 1.75 -0.60 -4.74 119.30 115.05 1wa8 s MET 97 Ca -0.12 -0.45 0.00 0.00 -1.25 0.00 0.00 55.69 53.88 1wa8 s MET 97 Cb 0.01 -5.08 0.00 0.00 2.84 0.00 0.00 34.83 32.60 1wa8 s MET 97 CO 0.36 -3.69 0.00 0.41 -0.65 0.00 0.00 175.02 171.45 1wa8 n GLY 98 N 6.57 1.85 0.60 2.11 0.00 -1.24 -4.71 105.19 110.36 1wa8 n GLY 98 Ca 0.42 -1.06 0.08 0.00 0.00 0.00 0.00 46.02 45.46 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65