#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 0.22 -3.36 0.00 1.02 -1.26 -4.89 120.64 112.36 1wa8 n GLU 2 Ca 0.00 0.09 -0.46 0.00 -0.02 0.00 0.00 57.16 56.77 1wa8 n GLU 2 Cb 0.00 -0.87 -0.03 0.00 -0.02 0.00 0.00 31.44 30.52 1wa8 n GLU 2 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wa8 s MET 3 N -2.25 3.37 -0.16 3.49 0.23 -1.26 -4.86 119.30 117.85 1wa8 s MET 3 Ca -0.13 -2.30 -0.26 0.00 -1.03 0.00 0.00 55.69 51.96 1wa8 s MET 3 Cb 0.04 -4.33 -0.24 0.00 -1.53 0.00 0.00 34.83 28.77 1wa8 s MET 3 CO 0.18 -1.29 0.57 1.57 -2.03 0.00 0.00 175.02 174.02 1wa8 h LYS 4 N 7.96 0.00 0.00 3.16 2.10 -2.02 -3.41 116.57 124.37 1wa8 h LYS 4 Ca 0.01 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1wa8 h LYS 4 Cb 1.05 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.38 1wa8 h LYS 4 CO 0.81 1.00 0.00 -2.37 -2.00 0.00 0.00 179.45 176.89 1wa8 n THR 5 N -4.54 0.00 -1.52 0.07 5.66 -1.26 -4.83 114.28 107.87 1wa8 n THR 5 Ca -0.18 -0.48 -0.51 0.00 -3.05 0.00 0.00 64.05 59.82 1wa8 n THR 5 Cb 0.56 1.02 -0.05 0.00 -1.55 0.00 0.00 70.33 70.31 1wa8 n THR 5 CO 0.00 0.00 0.00 -0.67 -3.05 0.00 0.00 175.07 171.35 1wa8 n ASP 6 N -0.35 0.38 -0.38 1.09 2.03 -1.26 -4.39 116.55 113.67 1wa8 n ASP 6 Ca 0.00 1.14 0.35 0.00 0.52 0.00 0.00 54.79 56.81 1wa8 n ASP 6 Cb 0.00 -1.08 0.71 0.00 -0.72 0.00 0.00 41.12 40.04 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 2.68 3.02 -0.76 -1.67 0.00 -1.96 1.12 119.26 121.69 1wa8 h ALA 7 Ca -0.42 -0.01 0.08 0.00 0.00 0.00 0.00 54.91 54.56 1wa8 h ALA 7 Cb 1.39 0.09 -0.07 0.00 0.00 0.00 0.00 17.79 19.21 1wa8 h ALA 7 CO 0.65 -1.42 0.43 0.00 0.00 0.00 0.00 179.25 178.91 1wa8 h ALA 8 N 1.42 1.06 0.01 0.00 0.00 -1.91 1.24 119.26 121.07 1wa8 h ALA 8 Ca 0.63 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.57 1wa8 h ALA 8 Cb 2.33 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 19.99 1wa8 h ALA 8 CO -0.09 0.09 -0.00 0.00 0.00 0.00 0.00 179.25 179.24 1wa8 h THR 9 N 0.75 1.58 -0.40 0.00 1.03 0.93 -1.14 112.91 115.67 1wa8 h THR 9 Ca 0.36 -1.97 0.07 0.00 -0.01 0.00 0.00 66.41 64.86 1wa8 h THR 9 Cb 0.28 2.87 -0.06 0.00 -1.07 0.00 0.00 68.15 70.17 1wa8 h THR 9 CO -0.22 0.49 -0.00 -0.07 -0.01 0.00 0.00 175.52 175.71 1wa8 h LEU 10 N -0.89 -0.17 -1.33 0.00 3.38 -0.88 0.82 115.31 116.25 1wa8 h LEU 10 Ca -0.00 0.09 -0.06 0.00 0.09 0.00 0.00 57.88 58.00 1wa8 h LEU 10 Cb 0.82 0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.73 1wa8 h LEU 10 CO 0.00 -0.05 -0.31 0.00 0.09 0.00 0.00 178.44 178.18 1wa8 h ALA 11 N 1.35 1.26 -0.17 1.53 0.00 0.14 3.46 119.26 126.84 1wa8 h ALA 11 Ca 0.20 -0.28 -0.18 0.00 0.00 0.00 0.00 54.91 54.64 1wa8 h ALA 11 Cb 0.28 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.02 1wa8 h ALA 11 CO -0.33 0.39 -0.63 0.37 0.00 0.00 0.00 179.25 179.05 1wa8 h GLN 12 N 0.00 0.60 0.02 0.00 4.15 0.78 -1.72 115.11 118.94 1wa8 h GLN 12 Ca -0.00 -0.42 -0.34 0.00 0.77 0.00 0.00 58.65 58.65 1wa8 h GLN 12 Cb 0.64 0.07 -0.04 0.00 0.21 0.00 0.00 27.48 28.35 1wa8 h GLN 12 CO 0.04 1.04 -1.90 0.39 -1.93 0.00 0.00 178.83 176.48 1wa8 n GLU 13 N -3.93 0.62 -0.11 1.69 -0.58 0.25 -4.19 120.64 114.39 1wa8 n GLU 13 Ca -0.04 0.38 -0.05 0.00 -0.42 0.00 0.00 57.16 57.03 1wa8 n GLU 13 Cb 0.66 -1.64 0.02 0.00 -0.57 0.00 0.00 31.44 29.91 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 -0.47 0.35 -1.16 0.62 0.00 0.63 0.19 119.26 119.42 1wa8 h ALA 14 Ca -0.49 0.11 0.33 0.00 0.00 0.00 0.00 54.91 54.86 1wa8 h ALA 14 Cb 1.60 0.19 -0.06 0.00 0.00 0.00 0.00 17.79 19.52 1wa8 h ALA 14 CO -0.20 -0.39 0.81 0.78 0.00 0.00 0.00 179.25 180.25 1wa8 h GLY 15 N 0.11 0.28 1.47 0.00 0.00 -1.41 1.38 103.07 104.91 1wa8 h GLY 15 Ca 0.19 -0.04 -0.25 0.00 0.00 0.00 0.00 47.33 47.22 1wa8 h GLY 15 CO -0.31 -0.04 -1.37 -0.57 0.00 0.00 0.00 176.54 174.25 1wa8 h ASN 16 N 0.08 0.01 0.16 0.19 -1.24 -0.90 -3.35 115.58 110.53 1wa8 h ASN 16 Ca 0.58 -0.02 -0.01 0.00 0.71 0.00 0.00 56.30 57.56 1wa8 h ASN 16 Cb 2.12 -0.00 0.00 0.00 0.73 0.00 0.00 38.32 41.17 1wa8 h ASN 16 CO -0.08 1.01 -0.08 0.15 -1.29 0.00 0.00 177.43 177.15 1wa8 h PHE 17 N 0.00 -0.20 -1.35 0.67 3.57 0.35 -3.09 116.94 116.89 1wa8 h PHE 17 Ca -0.15 -0.00 0.47 0.00 3.53 0.00 0.00 57.97 61.81 1wa8 h PHE 17 Cb 1.90 0.06 -0.14 0.00 2.79 0.00 0.00 35.95 40.57 1wa8 h PHE 17 CO 0.00 0.23 0.87 0.39 -2.23 0.00 0.00 178.31 177.57 1wa8 n GLU 18 N -4.91 -0.03 -0.07 1.11 1.02 0.29 0.26 120.64 118.31 1wa8 n GLU 18 Ca -0.07 1.22 -0.14 0.00 -0.02 0.00 0.00 57.16 58.15 1wa8 n GLU 18 Cb 0.26 -2.41 -0.06 0.00 -0.02 0.00 0.00 31.44 29.21 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 0.58 0.35 3.49 2.43 -1.68 -1.08 114.38 118.48 1wa8 h ARG 19 Ca 0.86 -0.34 -0.00 0.00 -0.81 0.00 0.00 59.98 59.68 1wa8 h ARG 19 Cb 2.78 0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 32.34 1wa8 h ARG 19 CO -0.45 0.95 -0.32 0.82 -1.51 0.00 0.00 179.97 179.46 1wa8 h ILE 20 N 0.27 0.34 -0.62 1.20 2.04 0.36 0.31 117.51 121.41 1wa8 h ILE 20 Ca 0.02 0.00 0.07 0.00 1.00 0.00 0.00 64.86 65.95 1wa8 h ILE 20 Cb 0.88 0.34 -0.06 0.00 -0.74 0.00 0.00 36.82 37.25 1wa8 h ILE 20 CO 0.07 0.00 0.31 -1.28 0.00 0.00 0.00 178.15 177.25 1wa8 h SER 21 N -0.69 0.42 -0.08 1.72 0.87 -1.18 0.77 113.55 115.38 1wa8 h SER 21 Ca -0.02 0.05 0.03 0.00 -1.23 0.00 0.00 61.79 60.61 1wa8 h SER 21 Cb 0.61 -0.03 -0.03 0.00 -0.44 0.00 0.00 62.40 62.52 1wa8 h SER 21 CO -0.04 0.27 -0.07 1.23 -0.53 0.00 0.00 176.83 177.68 1wa8 h GLY 22 N 0.56 0.00 1.67 5.77 0.00 -0.65 0.18 103.07 110.60 1wa8 h GLY 22 Ca 0.29 0.09 -0.09 0.00 0.00 0.00 0.00 47.33 47.62 1wa8 h GLY 22 CO -0.22 -0.08 -0.25 -0.55 0.00 0.00 0.00 176.54 175.44 1wa8 h ASP 23 N -0.09 0.38 -0.87 0.19 5.19 0.24 -0.63 116.42 120.83 1wa8 h ASP 23 Ca 0.06 -0.12 -0.03 0.00 -0.62 0.00 0.00 57.03 56.32 1wa8 h ASP 23 Cb 0.17 -0.10 -0.04 0.00 0.18 0.00 0.00 39.33 39.54 1wa8 h ASP 23 CO -0.14 0.63 0.44 0.25 -3.12 0.00 0.00 179.24 177.30 1wa8 h LEU 24 N 0.34 1.12 -0.24 1.55 5.85 0.15 -0.05 115.31 124.03 1wa8 h LEU 24 Ca 0.05 -0.13 -0.14 0.00 0.84 0.00 0.00 57.88 58.51 1wa8 h LEU 24 Cb 0.62 -0.29 -0.00 0.00 0.37 0.00 0.00 40.66 41.37 1wa8 h LEU 24 CO 0.04 0.93 -0.40 0.11 -0.34 0.00 0.00 178.44 178.79 1wa8 h LYS 25 N 1.23 0.69 -0.40 1.25 1.57 -0.17 -0.84 116.57 119.89 1wa8 h LYS 25 Ca 0.30 -0.42 0.06 0.00 -1.87 0.00 0.00 60.65 58.71 1wa8 h LYS 25 Cb 0.09 0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.40 1wa8 h LYS 25 CO -0.04 1.04 0.11 1.15 -0.57 0.00 0.00 179.45 181.14 1wa8 h THR 26 N 0.40 0.83 -0.30 -0.16 2.02 -0.65 0.44 112.91 115.50 1wa8 h THR 26 Ca 0.02 -0.09 -0.05 0.00 0.77 0.00 0.00 66.41 67.06 1wa8 h THR 26 Cb 0.99 0.56 -0.01 0.00 -1.74 0.00 0.00 68.15 67.95 1wa8 h THR 26 CO 0.09 0.05 -0.01 1.56 0.37 0.00 0.00 175.52 177.57 1wa8 h GLN 27 N 0.25 0.54 0.34 6.66 1.08 -0.99 -0.37 115.11 122.63 1wa8 h GLN 27 Ca 0.19 -0.18 -0.00 0.00 -1.45 0.00 0.00 58.65 57.21 1wa8 h GLN 27 Cb 0.20 -0.05 -0.02 0.00 -0.05 0.00 0.00 27.48 27.57 1wa8 h GLN 27 CO -0.22 0.69 -0.34 0.82 -0.95 0.00 0.00 178.83 178.83 1wa8 h ILE 28 N 0.33 0.29 -0.99 2.54 2.04 -0.55 -0.90 117.51 120.26 1wa8 h ILE 28 Ca 0.08 0.00 0.12 0.00 1.00 0.00 0.00 64.86 66.06 1wa8 h ILE 28 Cb 0.46 0.29 -0.08 0.00 -0.74 0.00 0.00 36.82 36.75 1wa8 h ILE 28 CO 0.02 0.00 0.63 -0.78 0.00 0.00 0.00 178.15 178.01 1wa8 h ASP 29 N -0.71 0.91 -0.51 1.72 3.58 -0.11 -0.22 116.42 121.08 1wa8 h ASP 29 Ca -0.02 0.04 0.08 0.00 0.42 0.00 0.00 57.03 57.55 1wa8 h ASP 29 Cb 0.65 -0.14 -0.07 0.00 1.72 0.00 0.00 39.33 41.49 1wa8 h ASP 29 CO -0.06 0.49 0.14 1.56 -2.88 0.00 0.00 179.24 178.50 1wa8 h GLN 30 N 0.98 0.29 -0.22 0.28 7.50 -0.04 0.19 115.11 124.09 1wa8 h GLN 30 Ca 0.48 -0.02 -0.02 0.00 0.50 0.00 0.00 58.65 59.59 1wa8 h GLN 30 Cb 0.47 -0.07 -0.01 0.00 0.05 0.00 0.00 27.48 27.93 1wa8 h GLN 30 CO -0.24 0.19 0.05 0.28 -1.50 0.00 0.00 178.83 177.60 1wa8 h VAL 31 N 0.30 1.22 -0.99 -0.54 2.07 0.20 0.84 116.25 119.35 1wa8 h VAL 31 Ca 0.26 -0.70 0.15 0.00 0.82 0.00 0.00 66.70 67.22 1wa8 h VAL 31 Cb 0.32 1.26 -0.09 0.00 -1.52 0.00 0.00 31.29 31.25 1wa8 h VAL 31 CO -0.30 0.22 0.61 -0.33 0.02 0.00 0.00 177.57 177.79 1wa8 h GLU 32 N 0.17 0.85 0.04 1.57 5.08 -0.17 1.81 114.58 123.93 1wa8 h GLU 32 Ca 0.07 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1wa8 h GLU 32 Cb 0.29 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.35 1wa8 h GLU 32 CO 0.00 0.57 -0.02 1.03 -1.00 0.00 0.00 179.01 179.59 1wa8 h SER 33 N 0.88 -0.04 -0.39 1.42 0.87 -0.30 -3.12 113.55 112.87 1wa8 h SER 33 Ca 0.52 -0.56 0.06 0.00 -1.23 0.00 0.00 61.79 60.59 1wa8 h SER 33 Cb 0.65 0.01 -0.05 0.00 -0.44 0.00 0.00 62.40 62.57 1wa8 h SER 33 CO -0.32 0.70 0.07 0.74 -0.53 0.00 0.00 176.83 177.49 1wa8 h THR 34 N -0.96 0.79 0.00 2.23 2.02 0.11 0.46 112.91 117.56 1wa8 h THR 34 Ca -0.01 -0.06 0.00 0.00 0.77 0.00 0.00 66.41 67.11 1wa8 h THR 34 Cb 0.60 0.58 0.00 0.00 -1.74 0.00 0.00 68.15 67.59 1wa8 h THR 34 CO 0.01 0.03 0.03 0.00 0.37 0.00 0.00 175.52 175.97 1wa8 h ALA 35 N 1.30 1.03 0.00 6.16 0.00 0.27 0.12 119.26 128.13 1wa8 h ALA 35 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1wa8 h ALA 35 Cb 0.23 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1wa8 h ALA 35 CO -0.26 -0.03 0.00 0.41 0.00 0.00 0.00 179.25 179.38 1wa8 n GLY 36 N -1.25 -1.12 0.00 0.00 0.00 0.16 -1.09 105.19 101.90 1wa8 n GLY 36 Ca -0.02 0.12 0.09 0.00 0.00 0.00 0.00 46.02 46.22 1wa8 n GLY 36 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1wa8 n SER 37 N -2.23 0.84 0.00 1.61 7.64 0.42 -4.13 113.62 117.77 1wa8 n SER 37 Ca 0.01 -0.81 0.00 0.00 1.01 0.00 0.00 58.87 59.08 1wa8 n SER 37 Cb 0.16 1.11 0.00 0.00 -1.01 0.00 0.00 64.21 64.47 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 -1.53 1.27 0.20 -3.43 7.99 -0.25 -3.81 117.00 117.45 1wa8 n LEU 38 Ca 0.03 0.21 0.06 0.00 -0.01 0.00 0.00 56.01 56.29 1wa8 n LEU 38 Cb 0.31 -0.25 0.30 0.00 -0.11 0.00 0.00 43.42 43.67 1wa8 n LEU 38 CO 0.38 -0.25 0.84 0.06 -1.51 0.00 0.00 177.39 176.91 1wa8 h GLN 39 N 0.00 0.00 -0.07 3.23 -0.00 -1.74 2.66 115.11 119.20 1wa8 h GLN 39 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1wa8 h GLN 39 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.48 1wa8 h GLN 39 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 178.83 179.24 1wa8 n GLY 40 N -1.28 -0.25 3.35 0.06 0.00 -1.25 -4.69 105.19 101.12 1wa8 n GLY 40 Ca -0.01 -0.32 0.00 0.00 0.00 0.00 0.00 46.02 45.69 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 -1.91 0.54 0.19 1.61 0.74 0.89 -5.04 119.66 116.68 1wa8 s GLN 41 Ca 0.34 1.16 -0.24 0.00 0.05 0.00 0.00 55.36 56.68 1wa8 s GLN 41 Cb 0.18 0.60 0.05 0.00 1.10 0.00 0.00 33.01 34.94 1wa8 s GLN 41 CO 0.28 -0.42 0.86 -1.58 -0.55 0.00 0.00 175.29 173.88 1wa8 s TRP 42 N 2.84 -0.18 -0.38 1.67 0.52 -1.26 -4.79 118.94 117.35 1wa8 s TRP 42 Ca 0.07 -0.17 0.13 0.00 0.02 0.00 0.00 56.10 56.16 1wa8 s TRP 42 Cb -0.14 0.65 0.42 0.00 -1.15 0.00 0.00 33.47 33.25 1wa8 s TRP 42 CO -0.19 -0.95 0.93 0.54 0.02 0.00 0.00 176.95 177.30 1wa8 n ARG 43 N -0.45 1.78 -0.53 4.98 5.12 -1.26 -4.93 116.66 121.37 1wa8 n ARG 43 Ca -0.06 -3.70 0.00 0.00 -1.93 0.00 0.00 57.85 52.16 1wa8 n ARG 43 Cb 0.60 -1.65 0.00 0.00 -1.16 0.00 0.00 32.46 30.25 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 -0.09 -3.30 5.44 -0.13 0.00 -1.26 -4.75 105.19 101.10 1wa8 n GLY 44 Ca 0.21 -1.12 0.00 0.00 0.00 0.00 0.00 46.02 45.11 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 -1.65 0.00 0.31 4.61 0.00 -1.26 -3.80 120.51 118.71 1wa8 n ALA 45 Ca 0.00 0.00 0.17 0.00 0.00 0.00 0.00 53.44 53.61 1wa8 n ALA 45 Cb 0.12 0.00 1.00 0.00 0.00 0.00 0.00 19.45 20.58 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 -0.21 1.38 0.03 0.00 0.00 -1.98 0.13 119.26 118.61 1wa8 h ALA 46 Ca 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 46 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1wa8 h ALA 46 CO 0.00 -0.01 -0.01 0.78 0.00 0.00 0.00 179.25 180.00 1wa8 h GLY 47 N 0.00 -0.04 0.99 0.00 0.00 -1.90 -1.01 103.07 101.11 1wa8 h GLY 47 Ca 0.00 0.01 0.14 0.00 0.00 0.00 0.00 47.33 47.48 1wa8 h GLY 47 CO -0.00 -0.01 0.37 -0.84 0.00 0.00 0.00 176.54 176.06 1wa8 h THR 48 N -0.08 0.66 -0.13 4.70 2.02 -1.86 2.08 112.91 120.30 1wa8 h THR 48 Ca -0.00 0.00 -0.06 0.00 0.77 0.00 0.00 66.41 67.12 1wa8 h THR 48 Cb 0.03 0.73 -0.00 0.00 -1.74 0.00 0.00 68.15 67.17 1wa8 h THR 48 CO 0.01 0.00 -0.16 0.00 0.37 0.00 0.00 175.52 175.74 1wa8 h ALA 49 N 1.71 0.19 0.09 6.16 0.00 -0.82 -0.90 119.26 125.69 1wa8 h ALA 49 Ca 0.23 -0.34 -0.00 0.00 0.00 0.00 0.00 54.91 54.80 1wa8 h ALA 49 Cb 0.97 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.72 1wa8 h ALA 49 CO -0.00 0.09 -0.04 0.00 0.00 0.00 0.00 179.25 179.29 1wa8 h ALA 50 N 0.57 -0.12 -1.00 0.00 0.00 0.50 -1.13 119.26 118.09 1wa8 h ALA 50 Ca 0.02 -0.16 0.28 0.00 0.00 0.00 0.00 54.91 55.04 1wa8 h ALA 50 Cb 0.71 0.05 -0.13 0.00 0.00 0.00 0.00 17.79 18.41 1wa8 h ALA 50 CO 0.04 -0.13 0.58 0.37 0.00 0.00 0.00 179.25 180.10 1wa8 h GLN 51 N -0.99 0.46 -0.04 0.00 5.75 0.31 1.74 115.11 122.33 1wa8 h GLN 51 Ca -0.01 -0.03 -0.21 0.00 -0.15 0.00 0.00 58.65 58.25 1wa8 h GLN 51 Cb 0.36 -0.10 0.00 0.00 1.07 0.00 0.00 27.48 28.81 1wa8 h GLN 51 CO 0.02 0.30 -0.85 0.00 -2.65 0.00 0.00 178.83 175.65 1wa8 h ALA 52 N 1.78 0.45 -0.08 3.38 0.00 -1.23 -1.88 119.26 121.68 1wa8 h ALA 52 Ca 0.68 -0.66 -0.11 0.00 0.00 0.00 0.00 54.91 54.81 1wa8 h ALA 52 Cb 1.41 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.15 1wa8 h ALA 52 CO -0.53 0.79 -0.46 0.00 0.00 0.00 0.00 179.25 179.04 1wa8 h ALA 53 N 0.80 1.07 -0.25 0.00 0.00 0.21 -0.41 119.26 120.68 1wa8 h ALA 53 Ca -0.06 -0.44 -0.19 0.00 0.00 0.00 0.00 54.91 54.22 1wa8 h ALA 53 Cb 1.46 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.16 1wa8 h ALA 53 CO 0.15 0.62 -0.59 0.28 0.00 0.00 0.00 179.25 179.71 1wa8 h VAL 54 N 0.17 1.28 0.42 0.00 2.07 0.23 -0.39 116.25 120.02 1wa8 h VAL 54 Ca 0.01 -1.78 -0.02 0.00 0.82 0.00 0.00 66.70 65.73 1wa8 h VAL 54 Cb 0.88 1.70 0.00 0.00 -1.52 0.00 0.00 31.29 32.36 1wa8 h VAL 54 CO 0.07 0.58 -0.20 0.58 0.02 0.00 0.00 177.57 178.62 1wa8 h VAL 55 N 0.62 0.53 -0.27 2.57 2.07 -1.08 0.37 116.25 121.06 1wa8 h VAL 55 Ca 0.00 -0.45 0.05 0.00 0.82 0.00 0.00 66.70 67.13 1wa8 h VAL 55 Cb 1.19 0.72 -0.05 0.00 -1.52 0.00 0.00 31.29 31.63 1wa8 h VAL 55 CO 0.13 0.07 -0.08 0.03 0.02 0.00 0.00 177.57 177.74 1wa8 h ARG 56 N -0.84 -0.02 0.09 1.57 -0.00 -1.12 0.51 114.38 114.57 1wa8 h ARG 56 Ca -0.06 0.00 -0.00 0.00 -0.50 0.00 0.00 59.98 59.42 1wa8 h ARG 56 Cb 0.55 0.00 -0.00 0.00 0.00 0.00 0.00 29.97 30.52 1wa8 h ARG 56 CO 0.09 -0.01 -0.05 0.35 0.00 0.00 0.00 179.97 180.36 1wa8 h PHE 57 N -0.02 -0.12 -0.02 3.04 3.57 -1.05 -1.11 116.94 121.24 1wa8 h PHE 57 Ca 0.13 -0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.66 1wa8 h PHE 57 Cb 0.22 0.04 -0.06 0.00 2.79 0.00 0.00 35.95 38.94 1wa8 h PHE 57 CO -0.27 -0.07 -0.44 1.96 -2.23 0.00 0.00 178.31 177.26 1wa8 h GLN 58 N -0.12 -0.56 -0.82 1.11 1.08 0.21 0.93 115.11 116.94 1wa8 h GLN 58 Ca -0.01 0.04 0.18 0.00 -1.45 0.00 0.00 58.65 57.40 1wa8 h GLN 58 Cb 0.10 0.13 -0.06 0.00 -0.05 0.00 0.00 27.48 27.60 1wa8 h GLN 58 CO 0.01 -0.37 0.55 0.93 -0.95 0.00 0.00 178.83 179.00 1wa8 h GLU 59 N -0.58 0.39 -0.02 1.46 4.39 -0.80 0.49 114.58 119.91 1wa8 h GLU 59 Ca 0.05 -0.02 -0.17 0.00 0.34 0.00 0.00 59.36 59.55 1wa8 h GLU 59 Cb 0.66 -0.09 -0.01 0.00 -0.10 0.00 0.00 28.75 29.21 1wa8 h GLU 59 CO -0.34 0.26 -0.77 0.00 -1.16 0.00 0.00 179.01 177.00 1wa8 h ALA 60 N 1.63 0.66 -0.40 3.43 0.00 0.49 -2.81 119.26 122.26 1wa8 h ALA 60 Ca 0.42 -0.66 0.03 0.00 0.00 0.00 0.00 54.91 54.70 1wa8 h ALA 60 Cb 1.01 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.68 1wa8 h ALA 60 CO -0.14 0.85 0.19 0.00 0.00 0.00 0.00 179.25 180.15 1wa8 h ALA 61 N 1.08 0.49 0.34 0.00 0.00 0.57 0.29 119.26 122.03 1wa8 h ALA 61 Ca -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1wa8 h ALA 61 Cb 1.35 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.09 1wa8 h ALA 61 CO 0.12 -0.18 -0.16 -0.91 0.00 0.00 0.00 179.25 178.11 1wa8 h ASN 62 N 0.39 -0.39 -0.88 0.00 2.35 -1.35 0.64 115.58 116.33 1wa8 h ASN 62 Ca 0.17 -0.03 0.17 0.00 -0.55 0.00 0.00 56.30 56.06 1wa8 h ASN 62 Cb 0.09 0.10 -0.10 0.00 0.05 0.00 0.00 38.32 38.46 1wa8 h ASN 62 CO -0.13 -0.22 0.44 0.11 -1.65 0.00 0.00 177.43 175.99 1wa8 h LYS 63 N -0.53 0.56 -0.14 0.81 1.79 -1.20 0.43 116.57 118.28 1wa8 h LYS 63 Ca -0.05 -0.03 -0.15 0.00 -2.18 0.00 0.00 60.65 58.24 1wa8 h LYS 63 Cb 0.40 -0.13 -0.01 0.00 -1.58 0.00 0.00 32.23 30.92 1wa8 h LYS 63 CO 0.08 0.37 -0.54 1.96 -1.08 0.00 0.00 179.45 180.23 1wa8 h GLN 64 N 0.57 0.41 -0.13 3.15 1.08 0.04 -1.84 115.11 118.39 1wa8 h GLN 64 Ca 0.50 -0.25 -0.05 0.00 -1.45 0.00 0.00 58.65 57.40 1wa8 h GLN 64 Cb 0.80 0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 28.25 1wa8 h GLN 64 CO -0.41 0.85 -0.13 0.87 -0.95 0.00 0.00 178.83 179.06 1wa8 h LYS 65 N 0.32 0.21 0.09 1.46 6.56 0.44 0.60 116.57 126.26 1wa8 h LYS 65 Ca 0.01 -0.05 -0.00 0.00 -1.06 0.00 0.00 60.65 59.55 1wa8 h LYS 65 Cb 1.05 -0.03 0.00 0.00 -0.57 0.00 0.00 32.23 32.68 1wa8 h LYS 65 CO 0.09 0.35 -0.04 0.37 -2.06 0.00 0.00 179.45 178.15 1wa8 h GLN 66 N 0.20 -0.12 0.00 3.15 5.75 -0.41 -2.68 115.11 121.00 1wa8 h GLN 66 Ca 0.04 0.01 -0.03 0.00 -0.15 0.00 0.00 58.65 58.52 1wa8 h GLN 66 Cb 0.35 0.03 -0.00 0.00 1.07 0.00 0.00 27.48 28.93 1wa8 h GLN 66 CO 0.02 0.40 -0.15 1.05 -2.65 0.00 0.00 178.83 177.50 1wa8 h GLU 67 N -0.87 0.00 -0.36 1.69 -0.00 -1.19 0.97 114.58 114.82 1wa8 h GLU 67 Ca -0.01 0.00 -0.06 0.00 -0.00 0.00 0.00 59.36 59.29 1wa8 h GLU 67 Cb 0.58 0.00 -0.01 0.00 -0.00 0.00 0.00 28.75 29.31 1wa8 h GLU 67 CO 0.02 0.15 -0.00 -0.07 -0.00 0.00 0.00 179.01 179.11 1wa8 h LEU 68 N 0.00 0.63 0.11 3.06 3.38 0.19 -1.84 115.31 120.83 1wa8 h LEU 68 Ca -0.00 -0.31 -0.15 0.00 0.09 0.00 0.00 57.88 57.51 1wa8 h LEU 68 Cb 0.31 -0.17 0.02 0.00 0.09 0.00 0.00 40.66 40.91 1wa8 h LEU 68 CO 0.02 0.79 -0.66 -0.78 0.09 0.00 0.00 178.44 177.90 1wa8 h ASP 69 N 0.46 0.39 -1.00 -0.43 3.58 -1.03 -1.44 116.42 116.95 1wa8 h ASP 69 Ca 0.10 -0.95 0.28 0.00 0.42 0.00 0.00 57.03 56.88 1wa8 h ASP 69 Cb 0.47 -0.13 -0.14 0.00 1.72 0.00 0.00 39.33 41.26 1wa8 h ASP 69 CO 0.02 1.31 0.58 1.05 -2.88 0.00 0.00 179.24 179.32 1wa8 h GLU 70 N -0.47 0.45 0.00 0.28 4.11 0.96 1.89 114.58 121.79 1wa8 h GLU 70 Ca -0.11 -0.03 -0.01 0.00 0.07 0.00 0.00 59.36 59.28 1wa8 h GLU 70 Cb 1.51 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 30.66 1wa8 h GLU 70 CO 0.12 0.30 -0.09 0.82 0.07 0.00 0.00 179.01 180.23 1wa8 h ILE 71 N 0.46 1.16 -0.17 -1.06 2.04 -1.40 -0.71 117.51 117.84 1wa8 h ILE 71 Ca 0.69 -1.90 0.05 0.00 1.00 0.00 0.00 64.86 64.70 1wa8 h ILE 71 Cb 1.44 2.22 -0.01 0.00 -0.74 0.00 0.00 36.82 39.73 1wa8 h ILE 71 CO -0.54 0.39 0.32 0.77 0.00 0.00 0.00 178.15 179.09 1wa8 h SER 72 N -1.00 0.00 0.34 1.72 4.64 -0.07 0.32 113.55 119.49 1wa8 h SER 72 Ca -0.02 0.00 -0.32 0.00 -0.47 0.00 0.00 61.79 60.98 1wa8 h SER 72 Cb 0.71 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.74 1wa8 h SER 72 CO -0.01 0.00 -1.91 0.41 -0.87 0.00 0.00 176.83 174.45 1wa8 n THR 73 N -3.36 1.57 -0.02 2.95 -1.04 0.63 -3.75 114.28 111.26 1wa8 n THR 73 Ca 0.02 -0.80 -0.11 0.00 -2.04 0.00 0.00 64.05 61.12 1wa8 n THR 73 Cb 0.42 -0.95 -0.05 0.00 -1.82 0.00 0.00 70.33 67.94 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 -1.18 -0.30 8.00 2.35 0.12 0.46 115.58 125.03 1wa8 h ASN 74 Ca -0.37 0.17 0.02 0.00 -0.55 0.00 0.00 56.30 55.57 1wa8 h ASN 74 Cb 2.07 0.50 -0.02 0.00 0.05 0.00 0.00 38.32 40.92 1wa8 h ASN 74 CO 0.06 -0.39 0.16 0.40 -1.65 0.00 0.00 177.43 176.02 1wa8 h ILE 75 N -0.42 1.01 -0.90 2.81 5.03 -1.69 0.29 117.51 123.65 1wa8 h ILE 75 Ca 0.10 -0.11 0.17 0.00 -0.12 0.00 0.00 64.86 64.90 1wa8 h ILE 75 Cb 0.59 0.65 -0.10 0.00 -3.03 0.00 0.00 36.82 34.92 1wa8 h ILE 75 CO -0.41 0.06 0.47 0.03 -0.68 0.00 0.00 178.15 177.62 1wa8 h ARG 76 N 0.33 0.59 0.00 2.37 -0.00 -1.29 0.72 114.38 117.09 1wa8 h ARG 76 Ca 0.12 -0.04 0.00 0.00 -0.50 0.00 0.00 59.98 59.57 1wa8 h ARG 76 Cb 0.03 -0.13 0.00 0.00 0.00 0.00 0.00 29.97 29.86 1wa8 h ARG 76 CO -0.07 0.39 0.00 1.96 0.00 0.00 0.00 179.97 182.24 1wa8 h GLN 77 N 0.60 0.00 0.00 0.04 1.08 0.75 -3.10 115.11 114.49 1wa8 h GLN 77 Ca 0.51 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.71 1wa8 h GLN 77 Cb 0.81 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.24 1wa8 h GLN 77 CO -0.41 0.00 -0.03 0.00 -0.95 0.00 0.00 178.83 177.44 1wa8 h ALA 78 N 2.22 1.24 0.00 3.87 0.00 0.42 -3.44 119.26 123.57 1wa8 h ALA 78 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1wa8 h ALA 78 Cb 0.89 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.67 1wa8 h ALA 78 CO 0.00 0.04 0.00 0.41 0.00 0.00 0.00 179.25 179.70 1wa8 n GLY 79 N -0.95 1.77 2.99 0.00 0.00 -1.10 -5.06 105.19 102.83 1wa8 n GLY 79 Ca -0.02 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.68 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 2.79 0.00 1.61 0.11 -1.19 -4.79 120.40 116.93 1wa8 s VAL 80 Ca 0.00 -3.17 0.00 0.00 -2.93 0.00 0.00 61.98 55.88 1wa8 s VAL 80 Cb 0.00 -2.92 0.00 0.00 -1.53 0.00 0.00 36.38 31.93 1wa8 s VAL 80 CO 0.00 -0.80 0.55 0.00 -3.33 0.00 0.00 175.10 171.52 1wa8 n GLN 81 N 3.28 0.61 -3.60 1.54 -0.00 -1.26 -4.16 117.38 113.79 1wa8 n GLN 81 Ca 0.05 -0.66 -0.16 0.00 -0.00 0.00 0.00 57.00 56.24 1wa8 n GLN 81 Cb 0.34 -0.63 -0.14 0.00 -0.00 0.00 0.00 30.24 29.81 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 -0.22 -0.30 0.00 2.61 1.13 -1.26 -4.99 117.35 114.32 1wa8 s TYR 82 Ca 0.00 0.58 0.00 0.00 -1.41 0.00 0.00 57.07 56.24 1wa8 s TYR 82 Cb 0.00 -0.23 0.00 0.00 -1.10 0.00 0.00 41.96 40.63 1wa8 s TYR 82 CO 0.00 -0.43 0.00 0.45 -2.51 0.00 0.00 175.55 173.06 1wa8 n SER 83 N 5.33 0.00 -0.85 -0.18 2.88 -1.26 -4.82 113.62 114.73 1wa8 n SER 83 Ca -0.05 0.00 0.04 0.00 -1.33 0.00 0.00 58.87 57.53 1wa8 n SER 83 Cb 0.50 0.00 0.16 0.00 -0.75 0.00 0.00 64.21 64.12 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 -2.46 2.21 -0.29 -1.46 1.85 -1.26 -4.29 116.66 110.96 1wa8 n ARG 84 Ca 0.00 -1.23 0.34 0.00 -1.00 0.00 0.00 57.85 55.96 1wa8 n ARG 84 Cb 0.00 -1.55 0.65 0.00 -1.05 0.00 0.00 32.46 30.51 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 3.18 3.05 -0.56 2.89 0.00 -1.96 1.34 119.26 127.20 1wa8 h ALA 85 Ca 0.00 -0.04 -0.40 0.00 0.00 0.00 0.00 54.91 54.47 1wa8 h ALA 85 Cb 0.79 0.09 -0.17 0.00 0.00 0.00 0.00 17.79 18.50 1wa8 h ALA 85 CO 0.11 -1.65 0.49 -0.25 0.00 0.00 0.00 179.25 177.95 1wa8 n ASP 86 N -3.67 6.67 -0.02 0.00 8.00 -1.26 -4.25 116.55 122.02 1wa8 n ASP 86 Ca 0.26 -3.19 0.13 0.00 0.71 0.00 0.00 54.79 52.70 1wa8 n ASP 86 Cb 1.42 -1.06 0.51 0.00 -0.02 0.00 0.00 41.12 41.97 1wa8 n ASP 86 CO 0.00 0.00 0.00 -1.84 -0.39 0.00 0.00 177.20 174.97 1wa8 n GLU 87 N 0.19 0.14 0.00 -1.24 -0.00 0.46 -3.16 120.64 117.03 1wa8 n GLU 87 Ca 0.37 -0.04 0.13 0.00 -0.00 0.00 0.00 57.16 57.62 1wa8 n GLU 87 Cb 0.58 -1.50 0.60 0.00 -0.00 0.00 0.00 31.44 31.13 1wa8 n GLU 87 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.13 175.22 1wa8 n GLU 88 N -1.39 0.09 -0.80 3.44 4.07 -1.26 -2.86 120.64 121.93 1wa8 n GLU 88 Ca 0.08 0.03 -0.01 0.00 -0.06 0.00 0.00 57.16 57.20 1wa8 n GLU 88 Cb 0.32 -1.50 0.28 0.00 -0.06 0.00 0.00 31.44 30.48 1wa8 n GLU 88 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1wa8 n GLN 89 N -1.45 3.59 0.00 5.31 -0.00 -1.19 -4.27 117.38 119.36 1wa8 n GLN 89 Ca 0.08 -2.52 0.08 0.00 -0.00 0.00 0.00 57.00 54.64 1wa8 n GLN 89 Cb 0.30 -2.08 0.42 0.00 -0.00 0.00 0.00 30.24 28.88 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1wa8 n GLN 90 N 0.15 0.25 0.09 2.61 10.64 -1.13 -2.63 117.38 127.35 1wa8 n GLN 90 Ca 0.29 0.12 0.07 0.00 -1.83 0.00 0.00 57.00 55.66 1wa8 n GLN 90 Cb 1.14 -1.50 0.36 0.00 -0.86 0.00 0.00 30.24 29.37 1wa8 n GLN 90 CO 0.00 0.00 0.00 1.04 -1.83 0.00 0.00 177.06 176.27 1wa8 n GLN 91 N -1.27 0.09 -0.30 2.61 6.02 -1.26 -0.27 117.38 122.99 1wa8 n GLN 91 Ca 0.08 0.52 0.05 0.00 -0.01 0.00 0.00 57.00 57.64 1wa8 n GLN 91 Cb 0.13 -1.75 0.18 0.00 1.02 0.00 0.00 30.24 29.82 1wa8 n GLN 91 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wa8 n ALA 92 N -1.66 2.76 -1.14 -1.58 0.00 -1.08 -4.55 120.51 113.26 1wa8 n ALA 92 Ca 0.00 -0.79 -0.32 0.00 0.00 0.00 0.00 53.44 52.33 1wa8 n ALA 92 Cb 0.07 -1.01 -0.04 0.00 0.00 0.00 0.00 19.45 18.46 1wa8 n ALA 92 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1wa8 n LEU 93 N 0.48 7.53 -0.02 0.00 0.00 0.63 -4.16 117.00 121.45 1wa8 n LEU 93 Ca 0.13 -3.90 -0.02 0.00 0.00 0.00 0.00 56.01 52.23 1wa8 n LEU 93 Cb 0.49 -1.43 -0.12 0.00 0.00 0.00 0.00 43.42 42.36 1wa8 n LEU 93 CO 0.12 1.71 -0.63 -0.24 0.00 0.00 0.00 177.39 178.35 1wa8 n SER 94 N 3.59 0.47 0.00 1.96 2.88 -1.26 -3.77 113.62 117.50 1wa8 n SER 94 Ca 0.67 0.21 -0.05 0.00 -1.33 0.00 0.00 58.87 58.37 1wa8 n SER 94 Cb 0.28 0.69 -0.03 0.00 -0.75 0.00 0.00 64.21 64.39 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 -0.57 -0.83 -3.46 4.64 -1.99 -2.20 113.55 109.14 1wa8 h SER 95 Ca -0.25 0.07 0.01 0.00 -0.47 0.00 0.00 61.79 61.14 1wa8 h SER 95 Cb 1.71 0.22 -0.04 0.00 -0.31 0.00 0.00 62.40 63.97 1wa8 h SER 95 CO 0.04 -0.17 0.55 -0.61 -0.87 0.00 0.00 176.83 175.77 1wa8 h GLN 96 N -0.20 1.09 -5.12 4.77 -0.00 -1.94 -3.40 115.11 110.31 1wa8 h GLN 96 Ca 0.01 -0.07 -0.40 0.00 -0.00 0.00 0.00 58.65 58.20 1wa8 h GLN 96 Cb 0.23 -0.25 -0.08 0.00 0.00 0.00 0.00 27.48 27.39 1wa8 h GLN 96 CO -0.14 0.72 1.65 -0.12 0.00 0.00 0.00 178.83 180.95 1wa8 n MET 97 N -4.51 0.20 -0.06 1.69 1.56 -0.83 -4.87 117.12 110.31 1wa8 n MET 97 Ca 0.09 -0.09 -0.01 0.00 -0.27 0.00 0.00 57.70 57.42 1wa8 n MET 97 Cb 0.02 -1.84 0.01 0.00 2.15 0.00 0.00 33.22 33.55 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 6.14 -1.37 0.62 -5.12 0.00 -1.26 -4.93 105.19 99.27 1wa8 n GLY 98 Ca 0.61 -1.63 0.08 0.00 0.00 0.00 0.00 46.02 45.07 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65