#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 2.37 -4.19 0.00 0.00 -1.26 -5.02 120.64 112.55 1wa8 n GLU 2 Ca 0.00 -0.00 -0.16 0.00 0.00 0.00 0.00 57.16 57.00 1wa8 n GLU 2 Cb 0.00 -1.25 -0.13 0.00 0.00 0.00 0.00 31.44 30.06 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.13 175.49 1wa8 s MET 3 N -2.24 0.62 0.00 3.44 -1.94 -1.26 -5.02 119.30 112.91 1wa8 s MET 3 Ca -0.05 -0.56 0.23 0.00 -1.71 0.00 0.00 55.69 53.60 1wa8 s MET 3 Cb 0.03 -0.53 0.12 0.00 2.01 0.00 0.00 34.83 36.46 1wa8 s MET 3 CO 0.40 0.13 1.19 0.36 -0.01 0.00 0.00 175.02 177.09 1wa8 n LYS 4 N 2.11 1.93 0.00 2.03 2.85 -1.26 -4.17 118.16 121.65 1wa8 n LYS 4 Ca -0.18 -1.60 0.06 0.00 -1.05 0.00 0.00 58.31 55.54 1wa8 n LYS 4 Cb 0.56 -1.46 0.31 0.00 -0.65 0.00 0.00 35.03 33.79 1wa8 n LYS 4 CO 0.00 0.00 0.00 -2.37 -0.05 0.00 0.00 177.40 174.98 1wa8 n THR 5 N 0.87 0.58 -0.71 0.58 5.66 -1.26 -4.68 114.28 115.32 1wa8 n THR 5 Ca 0.12 0.14 -0.28 0.00 -3.05 0.00 0.00 64.05 60.99 1wa8 n THR 5 Cb 0.55 -0.95 -0.04 0.00 -1.55 0.00 0.00 70.33 68.34 1wa8 n THR 5 CO 0.00 0.00 0.00 0.47 -3.05 0.00 0.00 175.07 172.49 1wa8 n ASP 6 N -1.23 -0.04 -0.30 1.09 9.92 -1.26 -4.30 116.55 120.44 1wa8 n ASP 6 Ca 0.06 0.55 0.17 0.00 -0.53 0.00 0.00 54.79 55.04 1wa8 n ASP 6 Cb 0.08 -0.44 0.44 0.00 -0.64 0.00 0.00 41.12 40.57 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 1.37 2.01 -0.54 2.24 0.00 -1.88 0.27 119.26 122.73 1wa8 h ALA 7 Ca -0.24 0.04 0.09 0.00 0.00 0.00 0.00 54.91 54.81 1wa8 h ALA 7 Cb 0.68 -0.05 -0.08 0.00 0.00 0.00 0.00 17.79 18.35 1wa8 h ALA 7 CO 0.31 -0.34 0.12 0.00 0.00 0.00 0.00 179.25 179.33 1wa8 h ALA 8 N 1.62 0.63 0.12 0.00 0.00 -1.93 1.25 119.26 120.95 1wa8 h ALA 8 Ca 0.52 0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.54 1wa8 h ALA 8 Cb 1.11 0.15 0.00 0.00 0.00 0.00 0.00 17.79 19.04 1wa8 h ALA 8 CO -0.26 -0.30 -0.06 0.00 0.00 0.00 0.00 179.25 178.63 1wa8 h THR 9 N 0.26 1.06 0.02 0.00 1.03 -0.83 -1.77 112.91 112.69 1wa8 h THR 9 Ca 0.28 -0.91 0.03 0.00 -0.01 0.00 0.00 66.41 65.80 1wa8 h THR 9 Cb 0.38 1.62 -0.05 0.00 -1.07 0.00 0.00 68.15 69.03 1wa8 h THR 9 CO -0.35 0.21 -0.33 -0.07 -0.01 0.00 0.00 175.52 174.97 1wa8 h LEU 10 N -0.60 -0.97 -2.03 0.00 3.38 -0.57 0.37 115.31 114.89 1wa8 h LEU 10 Ca -0.02 0.12 0.14 0.00 0.09 0.00 0.00 57.88 58.21 1wa8 h LEU 10 Cb 0.47 0.39 -0.02 0.00 0.09 0.00 0.00 40.66 41.59 1wa8 h LEU 10 CO 0.03 -0.39 0.38 0.00 0.09 0.00 0.00 178.44 178.55 1wa8 h ALA 11 N 0.20 2.34 0.00 1.53 0.00 0.15 3.81 119.26 127.29 1wa8 h ALA 11 Ca 0.05 -0.02 -0.18 0.00 0.00 0.00 0.00 54.91 54.77 1wa8 h ALA 11 Cb 0.57 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.37 1wa8 h ALA 11 CO -0.25 -0.63 -0.83 0.37 0.00 0.00 0.00 179.25 177.91 1wa8 h GLN 12 N 0.00 0.05 0.00 0.00 4.15 0.47 -2.54 115.11 117.24 1wa8 h GLN 12 Ca 0.22 -0.05 -0.34 0.00 0.77 0.00 0.00 58.65 59.26 1wa8 h GLN 12 Cb 0.99 0.01 -0.05 0.00 0.21 0.00 0.00 27.48 28.64 1wa8 h GLN 12 CO -0.00 0.85 -1.84 0.39 -1.93 0.00 0.00 178.83 176.29 1wa8 n GLU 13 N -3.59 0.58 -0.25 1.69 4.71 0.21 -3.60 120.64 120.39 1wa8 n GLU 13 Ca -0.01 0.43 0.17 0.00 -0.01 0.00 0.00 57.16 57.74 1wa8 n GLU 13 Cb 0.79 -1.64 0.48 0.00 -1.01 0.00 0.00 31.44 30.06 1wa8 n GLU 13 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1wa8 h ALA 14 N -0.68 2.10 -0.42 0.62 0.00 0.67 1.06 119.26 122.61 1wa8 h ALA 14 Ca -0.51 0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.28 1wa8 h ALA 14 Cb 1.47 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.20 1wa8 h ALA 14 CO -0.29 -0.38 -0.32 0.78 0.00 0.00 0.00 179.25 179.04 1wa8 h GLY 15 N 0.48 1.03 2.00 0.00 0.00 -1.58 -0.19 103.07 104.82 1wa8 h GLY 15 Ca 0.46 -1.00 -0.11 0.00 0.00 0.00 0.00 47.33 46.68 1wa8 h GLY 15 CO -0.19 0.91 -0.53 3.45 0.00 0.00 0.00 176.54 180.18 1wa8 h ASN 16 N 0.79 0.00 0.18 0.19 -1.07 -0.65 -3.30 115.58 111.73 1wa8 h ASN 16 Ca 0.08 0.00 -0.01 0.00 0.07 0.00 0.00 56.30 56.44 1wa8 h ASN 16 Cb 0.91 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 37.16 1wa8 h ASN 16 CO 0.08 0.53 -0.09 0.15 0.07 0.00 0.00 177.43 178.17 1wa8 h PHE 17 N 0.00 -0.23 -1.31 4.14 3.57 0.12 -3.18 116.94 120.05 1wa8 h PHE 17 Ca -0.01 -0.01 0.45 0.00 3.53 0.00 0.00 57.97 61.94 1wa8 h PHE 17 Cb 1.22 0.08 -0.13 0.00 2.79 0.00 0.00 35.95 39.91 1wa8 h PHE 17 CO 0.00 0.19 0.85 0.39 -2.23 0.00 0.00 178.31 177.51 1wa8 n GLU 18 N -4.95 -0.03 -0.11 1.11 1.02 -0.10 0.29 120.64 117.87 1wa8 n GLU 18 Ca -0.08 1.16 -0.11 0.00 -0.02 0.00 0.00 57.16 58.11 1wa8 n GLU 18 Cb 0.26 -2.30 -0.03 0.00 -0.02 0.00 0.00 31.44 29.35 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 0.60 -0.14 3.49 2.43 -1.65 0.14 114.38 119.26 1wa8 h ARG 19 Ca 0.82 -0.21 -0.01 0.00 -0.81 0.00 0.00 59.98 59.77 1wa8 h ARG 19 Cb 2.69 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 32.18 1wa8 h ARG 19 CO -0.41 0.76 0.04 0.82 -1.51 0.00 0.00 179.97 179.66 1wa8 h ILE 20 N 0.40 1.19 0.34 1.20 2.04 0.44 0.29 117.51 123.42 1wa8 h ILE 20 Ca 0.09 -0.61 -0.01 0.00 1.00 0.00 0.00 64.86 65.34 1wa8 h ILE 20 Cb 0.51 1.34 -0.01 0.00 -0.74 0.00 0.00 36.82 37.91 1wa8 h ILE 20 CO 0.02 0.18 -0.26 0.77 0.00 0.00 0.00 178.15 178.87 1wa8 h SER 21 N 0.03 -0.66 0.60 1.72 4.64 -0.81 0.73 113.55 119.79 1wa8 h SER 21 Ca 0.04 0.05 -0.02 0.00 -0.47 0.00 0.00 61.79 61.39 1wa8 h SER 21 Cb 0.25 0.21 -0.01 0.00 -0.31 0.00 0.00 62.40 62.54 1wa8 h SER 21 CO -0.00 -0.39 -0.45 1.23 -0.87 0.00 0.00 176.83 176.35 1wa8 h GLY 22 N -0.60 -1.17 0.22 -0.77 0.00 -0.66 0.09 103.07 100.18 1wa8 h GLY 22 Ca -0.03 0.51 0.09 0.00 0.00 0.00 0.00 47.33 47.90 1wa8 h GLY 22 CO 0.00 -0.39 0.00 -0.55 0.00 0.00 0.00 176.54 175.60 1wa8 h ASP 23 N -1.02 -0.20 -1.00 0.19 3.45 -0.36 0.58 116.42 118.07 1wa8 h ASP 23 Ca -0.07 0.11 0.17 0.00 0.43 0.00 0.00 57.03 57.67 1wa8 h ASP 23 Cb 0.85 0.20 -0.10 0.00 -0.56 0.00 0.00 39.33 39.72 1wa8 h ASP 23 CO 0.02 -0.06 0.62 0.25 -1.57 0.00 0.00 179.24 178.50 1wa8 h LEU 24 N 0.12 0.79 -0.33 1.55 5.85 0.81 0.36 115.31 124.46 1wa8 h LEU 24 Ca 0.24 0.08 -0.19 0.00 0.84 0.00 0.00 57.88 58.84 1wa8 h LEU 24 Cb 0.35 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 41.32 1wa8 h LEU 24 CO -0.39 0.32 -0.69 0.50 -0.34 0.00 0.00 178.44 177.84 1wa8 h LYS 25 N 0.79 0.63 -0.77 1.25 3.64 0.15 -1.31 116.57 120.96 1wa8 h LYS 25 Ca 0.55 -0.48 0.02 0.00 -1.27 0.00 0.00 60.65 59.48 1wa8 h LYS 25 Cb 0.83 0.09 -0.04 0.00 -0.41 0.00 0.00 32.23 32.69 1wa8 h LYS 25 CO -0.34 1.10 0.50 1.15 -2.27 0.00 0.00 179.45 179.58 1wa8 h THR 26 N 0.45 1.15 -0.19 1.00 2.02 0.37 0.31 112.91 118.02 1wa8 h THR 26 Ca -0.02 -0.34 -0.13 0.00 0.77 0.00 0.00 66.41 66.69 1wa8 h THR 26 Cb 1.28 0.08 0.00 0.00 -1.74 0.00 0.00 68.15 67.77 1wa8 h THR 26 CO 0.13 0.18 -0.37 1.56 0.37 0.00 0.00 175.52 177.39 1wa8 h GLN 27 N 0.99 0.58 -0.75 6.66 1.08 -0.64 -0.64 115.11 122.39 1wa8 h GLN 27 Ca 0.30 -0.38 0.03 0.00 -1.45 0.00 0.00 58.65 57.15 1wa8 h GLN 27 Cb -0.04 0.05 -0.05 0.00 -0.05 0.00 0.00 27.48 27.39 1wa8 h GLN 27 CO -0.09 0.99 0.48 0.82 -0.95 0.00 0.00 178.83 180.08 1wa8 h ILE 28 N 0.25 1.12 -0.52 2.54 2.04 -0.82 -0.61 117.51 121.51 1wa8 h ILE 28 Ca 0.01 -0.32 -0.12 0.00 1.00 0.00 0.00 64.86 65.43 1wa8 h ILE 28 Cb 0.97 0.10 -0.02 0.00 -0.74 0.00 0.00 36.82 37.13 1wa8 h ILE 28 CO 0.08 0.17 -0.13 -0.78 0.00 0.00 0.00 178.15 177.49 1wa8 h ASP 29 N 0.94 0.99 -0.62 1.72 1.82 -0.35 -1.38 116.42 119.54 1wa8 h ASP 29 Ca 0.30 -0.34 0.06 0.00 -0.39 0.00 0.00 57.03 56.67 1wa8 h ASP 29 Cb -0.00 -0.27 -0.06 0.00 0.68 0.00 0.00 39.33 39.68 1wa8 h ASP 29 CO -0.10 1.12 0.32 1.56 -1.61 0.00 0.00 179.24 180.52 1wa8 h GLN 30 N 0.87 0.57 0.09 0.28 4.20 -0.06 -0.52 115.11 120.54 1wa8 h GLN 30 Ca 0.13 -0.03 -0.00 0.00 0.06 0.00 0.00 58.65 58.80 1wa8 h GLN 30 Cb 0.69 -0.13 0.00 0.00 0.30 0.00 0.00 27.48 28.35 1wa8 h GLN 30 CO 0.05 0.38 -0.04 0.28 -0.67 0.00 0.00 178.83 178.83 1wa8 h VAL 31 N 0.59 1.09 -0.93 -0.54 2.07 -0.94 0.66 116.25 118.25 1wa8 h VAL 31 Ca 0.29 -0.64 0.25 0.00 0.82 0.00 0.00 66.70 67.42 1wa8 h VAL 31 Cb 0.22 1.50 -0.13 0.00 -1.52 0.00 0.00 31.29 31.35 1wa8 h VAL 31 CO -0.20 0.16 0.43 -0.33 0.02 0.00 0.00 177.57 177.64 1wa8 h GLU 32 N -0.41 0.35 0.02 1.57 5.08 -0.74 1.82 114.58 122.27 1wa8 h GLU 32 Ca -0.01 -0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.33 1wa8 h GLU 32 Cb 0.35 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.52 1wa8 h GLU 32 CO 0.02 0.23 -0.01 1.03 -1.00 0.00 0.00 179.01 179.29 1wa8 h SER 33 N 0.37 -0.02 -0.73 1.42 0.87 -0.90 -3.29 113.55 111.27 1wa8 h SER 33 Ca 0.61 -0.73 0.12 0.00 -1.23 0.00 0.00 61.79 60.56 1wa8 h SER 33 Cb 1.24 0.01 -0.08 0.00 -0.44 0.00 0.00 62.40 63.12 1wa8 h SER 33 CO -0.57 0.80 0.32 0.74 -0.53 0.00 0.00 176.83 177.60 1wa8 h THR 34 N -0.93 0.75 -0.31 2.23 2.02 0.16 0.55 112.91 117.38 1wa8 h THR 34 Ca -0.00 -0.18 0.09 0.00 0.77 0.00 0.00 66.41 67.09 1wa8 h THR 34 Cb 0.75 0.19 -0.01 0.00 -1.74 0.00 0.00 68.15 67.34 1wa8 h THR 34 CO 0.00 0.09 0.41 0.00 0.37 0.00 0.00 175.52 176.40 1wa8 h ALA 35 N 1.49 1.93 -0.15 6.16 0.00 0.26 -1.00 119.26 127.95 1wa8 h ALA 35 Ca 0.38 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 55.33 1wa8 h ALA 35 Cb 0.50 0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.25 1wa8 h ALA 35 CO -0.34 -0.57 -0.24 0.78 0.00 0.00 0.00 179.25 178.88 1wa8 h GLY 36 N 0.00 -0.24 2.00 0.00 0.00 0.04 0.67 103.07 105.55 1wa8 h GLY 36 Ca 0.15 0.29 -0.00 0.00 0.00 0.00 0.00 47.33 47.77 1wa8 h GLY 36 CO -0.00 -0.20 -0.02 1.76 0.00 0.00 0.00 176.54 178.08 1wa8 h SER 37 N -0.29 0.00 0.00 0.19 0.02 -1.29 0.17 113.55 112.35 1wa8 h SER 37 Ca 0.11 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.06 1wa8 h SER 37 Cb 0.45 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.99 1wa8 h SER 37 CO -0.32 0.02 -0.00 -0.07 -1.14 0.00 0.00 176.83 175.32 1wa8 h LEU 38 N 0.00 -0.00 -1.86 5.07 -0.00 -0.52 -3.07 115.31 114.92 1wa8 h LEU 38 Ca -0.00 0.00 0.28 0.00 -0.00 0.00 0.00 57.88 58.16 1wa8 h LEU 38 Cb 0.12 0.00 -0.05 0.00 -0.00 0.00 0.00 40.66 40.73 1wa8 h LEU 38 CO 0.00 0.05 0.71 0.06 -0.00 0.00 0.00 178.44 179.26 1wa8 h GLN 39 N -0.12 0.09 -0.00 1.13 3.07 0.23 2.18 115.11 121.70 1wa8 h GLN 39 Ca -0.00 -0.01 0.00 0.00 0.09 0.00 0.00 58.65 58.73 1wa8 h GLN 39 Cb 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 27.48 27.54 1wa8 h GLN 39 CO 0.00 0.06 0.00 0.41 0.09 0.00 0.00 178.83 179.39 1wa8 n GLY 40 N -1.68 -0.96 2.74 0.06 0.00 0.60 -4.51 105.19 101.44 1wa8 n GLY 40 Ca 0.22 -0.18 -0.18 0.00 0.00 0.00 0.00 46.02 45.87 1wa8 n GLY 40 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1wa8 s GLN 41 N -2.00 0.25 -0.12 1.61 -0.44 0.74 -5.01 119.66 114.69 1wa8 s GLN 41 Ca 0.41 0.03 -0.30 0.00 -2.50 0.00 0.00 55.36 53.00 1wa8 s GLN 41 Cb 0.19 -0.98 0.09 0.00 -1.64 0.00 0.00 33.01 30.67 1wa8 s GLN 41 CO 0.31 -0.82 0.81 -1.58 0.50 0.00 0.00 175.29 174.51 1wa8 s TRP 42 N 2.33 -0.56 -0.39 1.67 0.23 -1.25 -4.72 118.94 116.24 1wa8 s TRP 42 Ca 0.08 1.03 0.10 0.00 -2.03 0.00 0.00 56.10 55.28 1wa8 s TRP 42 Cb -0.15 0.41 0.31 0.00 0.03 0.00 0.00 33.47 34.06 1wa8 s TRP 42 CO -0.22 -0.48 0.68 0.54 0.96 0.00 0.00 176.95 178.43 1wa8 n ARG 43 N 1.06 0.86 0.00 4.98 5.12 -1.26 -4.88 116.66 122.54 1wa8 n ARG 43 Ca -0.15 -3.17 0.00 0.00 -1.93 0.00 0.00 57.85 52.60 1wa8 n ARG 43 Cb 0.57 -1.47 0.00 0.00 -1.16 0.00 0.00 32.46 30.40 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 0.78 0.82 0.43 -0.13 0.00 -1.26 -4.80 105.19 101.03 1wa8 n GLY 44 Ca 0.22 -1.83 0.24 0.00 0.00 0.00 0.00 46.02 44.64 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 2.41 -0.61 4.61 0.00 -2.00 0.83 119.26 124.50 1wa8 h ALA 45 Ca 0.00 0.02 0.18 0.00 0.00 0.00 0.00 54.91 55.11 1wa8 h ALA 45 Cb 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 1wa8 h ALA 45 CO 0.00 -0.74 0.67 0.00 0.00 0.00 0.00 179.25 179.18 1wa8 h ALA 46 N 1.58 2.38 -0.28 0.00 0.00 -1.97 0.94 119.26 121.91 1wa8 h ALA 46 Ca 0.52 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.41 1wa8 h ALA 46 Cb 1.49 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.33 1wa8 h ALA 46 CO -0.18 -0.99 0.00 0.41 0.00 0.00 0.00 179.25 178.50 1wa8 n GLY 47 N -1.56 -1.16 0.36 0.00 0.00 0.29 -2.25 105.19 100.87 1wa8 n GLY 47 Ca 0.12 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.21 1wa8 n GLY 47 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 1wa8 h THR 48 N 0.00 1.01 -0.30 2.61 2.02 -1.49 1.47 112.91 118.23 1wa8 h THR 48 Ca 0.00 -0.29 0.05 0.00 0.77 0.00 0.00 66.41 66.95 1wa8 h THR 48 Cb 0.00 0.10 -0.05 0.00 -1.74 0.00 0.00 68.15 66.46 1wa8 h THR 48 CO 0.00 0.15 -0.00 0.00 0.37 0.00 0.00 175.52 176.04 1wa8 h ALA 49 N 1.57 0.26 0.05 6.16 0.00 0.77 1.02 119.26 129.10 1wa8 h ALA 49 Ca 0.36 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.35 1wa8 h ALA 49 Cb 0.31 0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1wa8 h ALA 49 CO -0.13 -0.41 -0.03 0.00 0.00 0.00 0.00 179.25 178.68 1wa8 h ALA 50 N 1.26 -0.07 -0.71 0.00 0.00 -0.80 -2.63 119.26 116.31 1wa8 h ALA 50 Ca 0.14 -0.23 0.14 0.00 0.00 0.00 0.00 54.91 54.97 1wa8 h ALA 50 Cb 0.19 0.03 -0.14 0.00 0.00 0.00 0.00 17.79 17.87 1wa8 h ALA 50 CO -0.24 -0.09 -0.17 0.37 0.00 0.00 0.00 179.25 179.12 1wa8 h GLN 51 N -0.97 0.00 0.00 0.00 5.75 0.21 2.10 115.11 122.20 1wa8 h GLN 51 Ca -0.01 -0.00 -0.02 0.00 -0.15 0.00 0.00 58.65 58.47 1wa8 h GLN 51 Cb 0.48 -0.00 -0.00 0.00 1.07 0.00 0.00 27.48 29.03 1wa8 h GLN 51 CO 0.01 0.00 -0.10 0.00 -2.65 0.00 0.00 178.83 176.09 1wa8 h ALA 52 N 1.71 1.17 0.01 3.38 0.00 0.99 0.57 119.26 127.09 1wa8 h ALA 52 Ca 0.34 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.16 1wa8 h ALA 52 Cb 0.53 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1wa8 h ALA 52 CO -0.73 0.13 -0.01 0.00 0.00 0.00 0.00 179.25 178.64 1wa8 h ALA 53 N 1.90 -0.02 -0.50 0.00 0.00 0.32 -2.29 119.26 118.67 1wa8 h ALA 53 Ca -0.00 -0.40 -0.05 0.00 0.00 0.00 0.00 54.91 54.46 1wa8 h ALA 53 Cb 0.38 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 1wa8 h ALA 53 CO 0.01 -0.05 0.11 -0.24 0.00 0.00 0.00 179.25 179.08 1wa8 h VAL 54 N -0.93 1.24 -0.01 0.00 3.04 0.16 0.39 116.25 120.15 1wa8 h VAL 54 Ca -0.00 -0.87 0.02 0.00 -1.01 0.00 0.00 66.70 64.84 1wa8 h VAL 54 Cb 0.80 0.85 -0.03 0.00 -2.01 0.00 0.00 31.29 30.90 1wa8 h VAL 54 CO 0.00 0.31 -0.15 1.62 -1.01 0.00 0.00 177.57 178.34 1wa8 h VAL 55 N 0.69 0.62 -0.36 1.51 3.04 0.03 1.24 116.25 123.03 1wa8 h VAL 55 Ca 0.16 0.00 -0.02 0.00 -1.01 0.00 0.00 66.70 65.82 1wa8 h VAL 55 Cb 0.35 0.62 -0.02 0.00 -2.01 0.00 0.00 31.29 30.24 1wa8 h VAL 55 CO 0.00 0.00 0.13 0.03 -1.01 0.00 0.00 177.57 176.73 1wa8 h ARG 56 N -0.25 0.55 -0.61 4.17 3.08 -1.23 -2.02 114.38 118.07 1wa8 h ARG 56 Ca 0.05 -0.11 -0.02 0.00 0.07 0.00 0.00 59.98 59.97 1wa8 h ARG 56 Cb 0.32 -0.08 -0.03 0.00 0.08 0.00 0.00 29.97 30.26 1wa8 h ARG 56 CO -0.15 0.55 0.29 0.35 -1.07 0.00 0.00 179.97 179.93 1wa8 h PHE 57 N 0.43 0.85 0.76 3.04 3.57 0.26 -1.75 116.94 124.11 1wa8 h PHE 57 Ca 0.12 -0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.55 1wa8 h PHE 57 Cb 0.21 -0.27 0.01 0.00 2.79 0.00 0.00 35.95 38.69 1wa8 h PHE 57 CO 0.00 0.62 -0.37 1.96 -2.23 0.00 0.00 178.31 178.30 1wa8 h GLN 58 N 0.86 -0.98 -0.41 1.11 1.08 0.19 0.65 115.11 117.60 1wa8 h GLN 58 Ca 0.21 0.07 0.12 0.00 -1.45 0.00 0.00 58.65 57.60 1wa8 h GLN 58 Cb 0.09 0.22 -0.02 0.00 -0.05 0.00 0.00 27.48 27.73 1wa8 h GLN 58 CO -0.03 -0.64 0.34 0.93 -0.95 0.00 0.00 178.83 178.48 1wa8 h GLU 59 N -1.09 0.00 0.00 1.46 4.39 -1.23 0.54 114.58 118.65 1wa8 h GLU 59 Ca -0.10 0.00 -0.19 0.00 0.34 0.00 0.00 59.36 59.40 1wa8 h GLU 59 Cb 0.80 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.42 1wa8 h GLU 59 CO 0.17 0.00 -1.01 0.00 -1.16 0.00 0.00 179.01 177.01 1wa8 h ALA 60 N 1.70 0.51 0.52 3.43 0.00 -0.74 -3.24 119.26 121.44 1wa8 h ALA 60 Ca 0.19 -0.88 -0.02 0.00 0.00 0.00 0.00 54.91 54.21 1wa8 h ALA 60 Cb 0.88 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.63 1wa8 h ALA 60 CO -0.00 1.12 -0.41 0.00 0.00 0.00 0.00 179.25 179.96 1wa8 h ALA 61 N 1.15 -0.97 -0.47 0.00 0.00 0.56 -0.65 119.26 118.89 1wa8 h ALA 61 Ca -0.06 -0.17 0.09 0.00 0.00 0.00 0.00 54.91 54.77 1wa8 h ALA 61 Cb 1.70 0.56 -0.09 0.00 0.00 0.00 0.00 17.79 19.96 1wa8 h ALA 61 CO 0.10 -1.07 -0.11 -2.95 0.00 0.00 0.00 179.25 175.22 1wa8 h ASN 62 N -0.92 -0.42 -1.01 0.00 7.08 -1.59 0.44 115.58 119.17 1wa8 h ASN 62 Ca -0.06 0.14 0.23 0.00 -3.08 0.00 0.00 56.30 53.53 1wa8 h ASN 62 Cb 0.78 0.28 -0.11 0.00 -2.08 0.00 0.00 38.32 37.19 1wa8 h ASN 62 CO -0.00 -0.15 0.61 0.11 -2.08 0.00 0.00 177.43 175.92 1wa8 h LYS 63 N 0.01 0.59 -0.23 4.14 1.57 -1.48 0.38 116.57 121.55 1wa8 h LYS 63 Ca 0.23 -0.04 -0.19 0.00 -1.87 0.00 0.00 60.65 58.78 1wa8 h LYS 63 Cb 0.34 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.52 1wa8 h LYS 63 CO -0.48 0.39 -0.58 1.96 -0.57 0.00 0.00 179.45 180.17 1wa8 h GLN 64 N 0.61 0.81 -0.61 3.15 1.08 0.13 -2.04 115.11 118.24 1wa8 h GLN 64 Ca 0.61 -0.56 0.06 0.00 -1.45 0.00 0.00 58.65 57.32 1wa8 h GLN 64 Cb 1.16 0.08 -0.04 0.00 -0.05 0.00 0.00 27.48 28.63 1wa8 h GLN 64 CO -0.41 1.18 0.41 0.87 -0.95 0.00 0.00 178.83 179.93 1wa8 h LYS 65 N 0.56 0.58 0.24 1.46 6.56 0.30 0.45 116.57 126.72 1wa8 h LYS 65 Ca -0.01 -0.03 -0.01 0.00 -1.06 0.00 0.00 60.65 59.54 1wa8 h LYS 65 Cb 1.20 -0.13 0.00 0.00 -0.57 0.00 0.00 32.23 32.73 1wa8 h LYS 65 CO 0.13 0.38 -0.12 0.37 -2.06 0.00 0.00 179.45 178.16 1wa8 h GLN 66 N 0.60 -0.31 -0.24 3.15 -0.00 -0.69 -1.56 115.11 116.06 1wa8 h GLN 66 Ca 0.26 0.02 0.07 0.00 -0.00 0.00 0.00 58.65 59.00 1wa8 h GLN 66 Cb 0.28 0.07 -0.01 0.00 0.00 0.00 0.00 27.48 27.82 1wa8 h GLN 66 CO -0.08 0.05 0.18 0.93 0.00 0.00 0.00 178.83 179.91 1wa8 h GLU 67 N -0.91 0.00 0.39 1.69 3.07 -0.95 1.07 114.58 118.95 1wa8 h GLU 67 Ca -0.03 0.00 -0.02 0.00 -0.50 0.00 0.00 59.36 58.81 1wa8 h GLU 67 Cb 0.50 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.41 1wa8 h GLU 67 CO 0.05 0.00 -0.19 -0.07 -1.40 0.00 0.00 179.01 177.40 1wa8 h LEU 68 N 0.00 -0.45 0.25 1.33 4.07 -0.07 -1.41 115.31 119.03 1wa8 h LEU 68 Ca 0.11 -0.09 -0.01 0.00 0.08 0.00 0.00 57.88 57.97 1wa8 h LEU 68 Cb 0.48 0.12 0.00 0.00 1.08 0.00 0.00 40.66 42.34 1wa8 h LEU 68 CO -0.00 -0.01 -0.12 -0.78 -1.08 0.00 0.00 178.44 176.45 1wa8 h ASP 69 N -1.04 -0.29 -0.77 -0.43 3.58 -0.67 0.88 116.42 117.68 1wa8 h ASP 69 Ca -0.05 -0.08 0.18 0.00 0.42 0.00 0.00 57.03 57.50 1wa8 h ASP 69 Cb 0.52 0.07 -0.13 0.00 1.72 0.00 0.00 39.33 41.51 1wa8 h ASP 69 CO 0.09 -0.10 0.09 1.05 -2.88 0.00 0.00 179.24 177.49 1wa8 h GLU 70 N -0.46 0.16 -0.16 0.28 4.11 0.11 1.75 114.58 120.37 1wa8 h GLU 70 Ca -0.03 -0.01 -0.17 0.00 0.07 0.00 0.00 59.36 59.22 1wa8 h GLU 70 Cb 0.35 -0.04 0.01 0.00 0.50 0.00 0.00 28.75 29.57 1wa8 h GLU 70 CO 0.06 0.10 -0.56 0.82 0.07 0.00 0.00 179.01 179.50 1wa8 h ILE 71 N 0.16 1.32 0.00 -1.06 2.04 -0.98 0.40 117.51 119.40 1wa8 h ILE 71 Ca 0.44 -1.81 -0.02 0.00 1.00 0.00 0.00 64.86 64.48 1wa8 h ILE 71 Cb 0.80 2.00 -0.00 0.00 -0.74 0.00 0.00 36.82 38.88 1wa8 h ILE 71 CO -0.63 0.56 -0.07 0.77 0.00 0.00 0.00 178.15 178.78 1wa8 h SER 72 N 0.33 0.00 0.38 1.72 4.64 0.38 -1.91 113.55 119.10 1wa8 h SER 72 Ca -0.03 0.00 -0.31 0.00 -0.47 0.00 0.00 61.79 60.98 1wa8 h SER 72 Cb 1.19 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 63.23 1wa8 h SER 72 CO 0.12 0.07 -1.84 0.41 -0.87 0.00 0.00 176.83 174.72 1wa8 n THR 73 N -3.95 1.60 -0.30 2.95 -1.04 0.57 -3.98 114.28 110.12 1wa8 n THR 73 Ca -0.03 -0.79 0.30 0.00 -2.04 0.00 0.00 64.05 61.50 1wa8 n THR 73 Cb 0.16 -1.03 0.67 0.00 -1.82 0.00 0.00 70.33 68.31 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 0.14 -0.07 8.00 2.35 0.64 0.55 115.58 127.19 1wa8 h ASN 74 Ca -0.34 0.03 -0.06 0.00 -0.55 0.00 0.00 56.30 55.38 1wa8 h ASN 74 Cb 2.05 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.42 1wa8 h ASN 74 CO 0.07 0.03 -0.18 0.40 -1.65 0.00 0.00 177.43 176.10 1wa8 h ILE 75 N 0.12 1.42 -0.78 2.81 1.08 -1.67 -1.12 117.51 119.37 1wa8 h ILE 75 Ca 0.55 -1.52 0.11 0.00 -0.39 0.00 0.00 64.86 63.60 1wa8 h ILE 75 Cb 1.93 2.23 -0.08 0.00 -3.07 0.00 0.00 36.82 37.83 1wa8 h ILE 75 CO -0.10 0.43 0.41 0.03 -0.69 0.00 0.00 178.15 178.24 1wa8 h ARG 76 N -0.24 0.65 0.00 2.37 -0.00 -0.14 0.29 114.38 117.32 1wa8 h ARG 76 Ca -0.00 -0.04 -0.01 0.00 -0.50 0.00 0.00 59.98 59.43 1wa8 h ARG 76 Cb 0.78 -0.15 -0.00 0.00 0.00 0.00 0.00 29.97 30.60 1wa8 h ARG 76 CO 0.04 0.43 -0.05 1.96 0.00 0.00 0.00 179.97 182.36 1wa8 h GLN 77 N 0.67 0.00 0.00 0.04 4.20 -1.02 -2.78 115.11 116.22 1wa8 h GLN 77 Ca 0.39 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 59.09 1wa8 h GLN 77 Cb 0.43 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.21 1wa8 h GLN 77 CO -0.28 0.05 -0.07 0.00 -0.67 0.00 0.00 178.83 177.86 1wa8 h ALA 78 N 1.95 1.30 0.00 3.87 0.00 0.92 -3.45 119.26 123.86 1wa8 h ALA 78 Ca -0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1wa8 h ALA 78 Cb 0.76 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.54 1wa8 h ALA 78 CO 0.01 0.08 0.00 0.41 0.00 0.00 0.00 179.25 179.75 1wa8 n GLY 79 N -0.88 1.66 3.05 0.00 0.00 -1.05 -5.07 105.19 102.90 1wa8 n GLY 79 Ca -0.02 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.66 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 3.26 0.00 1.61 0.11 -1.16 -4.76 120.40 117.46 1wa8 s VAL 80 Ca 0.00 -3.01 0.00 0.00 -2.93 0.00 0.00 61.98 56.04 1wa8 s VAL 80 Cb 0.00 -3.18 0.00 0.00 -1.53 0.00 0.00 36.38 31.67 1wa8 s VAL 80 CO 0.00 -0.83 0.46 0.00 -3.33 0.00 0.00 175.10 171.40 1wa8 n GLN 81 N 3.44 0.00 -3.34 1.54 10.64 -1.26 -4.18 117.38 124.22 1wa8 n GLN 81 Ca 0.06 -0.46 -0.20 0.00 -1.83 0.00 0.00 57.00 54.57 1wa8 n GLN 81 Cb 0.36 -0.48 -0.08 0.00 -0.86 0.00 0.00 30.24 29.18 1wa8 n GLN 81 CO 0.00 0.00 0.00 1.52 -1.83 0.00 0.00 177.06 176.75 1wa8 s TYR 82 N 0.00 0.08 0.25 2.61 1.13 -1.26 -4.90 117.35 115.25 1wa8 s TYR 82 Ca 0.00 -1.28 0.00 0.00 -1.41 0.00 0.00 57.07 54.38 1wa8 s TYR 82 Cb 0.00 -0.55 0.00 0.00 -1.10 0.00 0.00 41.96 40.31 1wa8 s TYR 82 CO 0.00 -0.94 0.00 0.45 -2.51 0.00 0.00 175.55 172.55 1wa8 n SER 83 N 3.81 -0.68 -0.07 -0.18 2.88 -1.26 -4.93 113.62 113.19 1wa8 n SER 83 Ca 0.16 0.44 -0.14 0.00 -1.33 0.00 0.00 58.87 57.99 1wa8 n SER 83 Cb 0.45 0.80 -0.12 0.00 -0.75 0.00 0.00 64.21 64.59 1wa8 n SER 83 CO 0.00 0.00 0.00 -0.09 -1.23 0.00 0.00 175.04 173.72 1wa8 h ARG 84 N 0.00 0.00 -2.28 -1.46 2.43 -1.93 -3.35 114.38 107.80 1wa8 h ARG 84 Ca 0.00 0.00 -0.38 0.00 -0.81 0.00 0.00 59.98 58.79 1wa8 h ARG 84 Cb 0.00 0.00 -0.06 0.00 -0.42 0.00 0.00 29.97 29.49 1wa8 h ARG 84 CO 0.00 0.97 0.91 0.00 -1.51 0.00 0.00 179.97 180.34 1wa8 n ALA 85 N -2.71 6.71 0.12 2.80 0.00 -1.26 -3.05 120.51 123.11 1wa8 n ALA 85 Ca -0.12 -2.53 0.00 0.00 0.00 0.00 0.00 53.44 50.79 1wa8 n ALA 85 Cb 0.49 -2.58 0.00 0.00 0.00 0.00 0.00 19.45 17.36 1wa8 n ALA 85 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1wa8 n ASP 86 N 2.51 0.06 -0.12 0.00 2.03 -1.26 -4.86 116.55 114.91 1wa8 n ASP 86 Ca 0.54 0.39 -0.23 0.00 0.52 0.00 0.00 54.79 56.01 1wa8 n ASP 86 Cb 0.67 0.25 -0.09 0.00 -0.72 0.00 0.00 41.12 41.23 1wa8 n ASP 86 CO 0.00 0.00 0.00 1.21 -1.92 0.00 0.00 177.20 176.49 1wa8 n GLU 87 N -3.39 0.56 -0.29 -0.67 2.13 -1.24 -4.30 120.64 113.45 1wa8 n GLU 87 Ca 0.00 0.34 0.11 0.00 0.66 0.00 0.00 57.16 58.27 1wa8 n GLU 87 Cb 0.00 -1.55 0.27 0.00 0.27 0.00 0.00 31.44 30.43 1wa8 n GLU 87 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 1wa8 h GLU 88 N -1.00 0.29 -0.50 5.31 4.22 -1.82 1.22 114.58 122.30 1wa8 h GLU 88 Ca -0.46 -0.02 0.14 0.00 0.08 0.00 0.00 59.36 59.11 1wa8 h GLU 88 Cb 1.37 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 30.53 1wa8 h GLU 88 CO -0.28 0.19 0.39 0.37 -2.18 0.00 0.00 179.01 177.50 1wa8 h GLN 89 N 0.30 0.00 0.00 1.92 4.15 -1.77 0.93 115.11 120.63 1wa8 h GLN 89 Ca 0.52 0.00 -0.16 0.00 0.77 0.00 0.00 58.65 59.79 1wa8 h GLN 89 Cb 1.00 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.67 1wa8 h GLN 89 CO -0.57 0.00 -0.78 0.37 -1.93 0.00 0.00 178.83 175.91 1wa8 h GLN 90 N 0.00 0.00 -0.40 1.69 -0.00 0.13 -3.16 115.11 113.36 1wa8 h GLN 90 Ca 0.24 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.89 1wa8 h GLN 90 Cb 1.01 0.00 0.00 0.00 0.00 0.00 0.00 27.48 28.49 1wa8 h GLN 90 CO -0.00 0.70 0.00 0.94 0.00 0.00 0.00 178.83 180.47 1wa8 n GLN 91 N -3.26 2.48 -1.05 1.69 7.27 0.18 -4.23 117.38 120.46 1wa8 n GLN 91 Ca 0.00 -2.24 -0.23 0.00 0.07 0.00 0.00 57.00 54.61 1wa8 n GLN 91 Cb 0.84 -1.51 0.11 0.00 2.41 0.00 0.00 30.24 32.08 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 1.43 5.32 -2.24 1.69 0.00 0.27 -4.57 120.51 122.42 1wa8 n ALA 92 Ca 0.20 -2.47 -0.40 0.00 0.00 0.00 0.00 53.44 50.76 1wa8 n ALA 92 Cb 0.59 -1.46 0.03 0.00 0.00 0.00 0.00 19.45 18.61 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 -0.63 7.45 -0.00 0.00 7.94 -1.26 -4.30 117.00 126.19 1wa8 n LEU 93 Ca 0.48 -5.08 0.04 0.00 -1.11 0.00 0.00 56.01 50.34 1wa8 n LEU 93 Cb 1.09 -1.11 -0.06 0.00 0.53 0.00 0.00 43.42 43.88 1wa8 n LEU 93 CO 0.54 1.89 -0.31 -1.54 -1.11 0.00 0.00 177.39 176.86 1wa8 n SER 94 N -0.33 1.71 -0.08 1.96 3.41 -1.26 -4.14 113.62 114.88 1wa8 n SER 94 Ca 0.51 -0.35 -0.15 0.00 -0.26 0.00 0.00 58.87 58.61 1wa8 n SER 94 Cb 0.24 1.19 -0.12 0.00 -0.26 0.00 0.00 64.21 65.27 1wa8 n SER 94 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 175.04 175.16 1wa8 h SER 95 N 0.00 0.00 -0.35 4.04 0.02 -1.88 -3.31 113.55 112.07 1wa8 h SER 95 Ca 0.00 -0.81 -0.05 0.00 -0.84 0.00 0.00 61.79 60.09 1wa8 h SER 95 Cb 0.29 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 62.80 1wa8 h SER 95 CO 0.00 1.11 0.06 1.67 -1.14 0.00 0.00 176.83 178.53 1wa8 n GLN 96 N -4.57 2.89 -2.87 3.45 7.27 -1.26 -4.54 117.38 117.75 1wa8 n GLN 96 Ca -0.16 -1.70 0.02 0.00 0.07 0.00 0.00 57.00 55.23 1wa8 n GLN 96 Cb 0.51 -1.87 0.00 0.00 2.41 0.00 0.00 30.24 31.29 1wa8 n GLN 96 CO 0.00 0.00 0.00 1.41 0.07 0.00 0.00 177.06 178.54 1wa8 s MET 97 N -1.93 0.30 0.00 3.69 1.75 -1.25 -5.12 119.30 116.74 1wa8 s MET 97 Ca 0.30 -0.08 0.00 0.00 -1.25 0.00 0.00 55.69 54.65 1wa8 s MET 97 Cb 0.23 0.04 0.00 0.00 2.84 0.00 0.00 34.83 37.94 1wa8 s MET 97 CO 0.08 -0.44 0.00 0.41 -0.65 0.00 0.00 175.02 174.42 1wa8 n GLY 98 N 3.90 3.92 0.61 2.11 0.00 -1.25 -4.14 105.19 110.35 1wa8 n GLY 98 Ca 0.07 -0.52 0.08 0.00 0.00 0.00 0.00 46.02 45.64 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65