#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 -3.56 0.00 2.13 -1.26 -4.97 120.64 112.98 1wa8 n GLU 2 Ca 0.00 0.05 -0.29 0.00 0.66 0.00 0.00 57.16 57.58 1wa8 n GLU 2 Cb 0.00 -0.36 -0.15 0.00 0.27 0.00 0.00 31.44 31.20 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 -0.52 0.26 0.00 5.31 -1.94 -1.26 -4.95 119.30 116.21 1wa8 s MET 3 Ca 0.00 -0.62 0.22 0.00 -1.71 0.00 0.00 55.69 53.58 1wa8 s MET 3 Cb 0.00 -1.26 -0.27 0.00 2.01 0.00 0.00 34.83 35.32 1wa8 s MET 3 CO 0.00 -1.02 0.63 0.36 -0.01 0.00 0.00 175.02 174.98 1wa8 n LYS 4 N 5.16 0.53 0.00 2.03 2.85 -1.26 -4.13 118.16 123.34 1wa8 n LYS 4 Ca -0.05 -0.13 0.08 0.00 -1.05 0.00 0.00 58.31 57.17 1wa8 n LYS 4 Cb 0.42 -1.55 -0.08 0.00 -0.65 0.00 0.00 35.03 33.17 1wa8 n LYS 4 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 177.40 177.60 1wa8 n THR 5 N -2.16 0.00 -1.26 0.58 -2.24 -1.26 -4.68 114.28 103.26 1wa8 n THR 5 Ca -0.02 -0.12 -0.39 0.00 -2.27 0.00 0.00 64.05 61.25 1wa8 n THR 5 Cb 0.52 1.04 0.01 0.00 -2.10 0.00 0.00 70.33 69.80 1wa8 n THR 5 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1wa8 n ASP 6 N -1.20 -3.52 0.16 3.42 10.43 -1.26 -4.61 116.55 119.98 1wa8 n ASP 6 Ca 0.04 0.66 0.01 0.00 2.57 0.00 0.00 54.79 58.07 1wa8 n ASP 6 Cb 0.29 -0.87 0.31 0.00 1.84 0.00 0.00 41.12 42.70 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 1wa8 h ALA 7 N 0.00 1.29 -0.05 2.24 0.00 -1.95 0.73 119.26 121.52 1wa8 h ALA 7 Ca -0.41 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.10 1wa8 h ALA 7 Cb 1.45 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 19.16 1wa8 h ALA 7 CO 0.42 0.52 -0.06 0.00 0.00 0.00 0.00 179.25 180.13 1wa8 h ALA 8 N 1.55 0.07 0.00 0.00 0.00 -1.87 0.45 119.26 119.46 1wa8 h ALA 8 Ca 0.00 -0.29 -0.06 0.00 0.00 0.00 0.00 54.91 54.56 1wa8 h ALA 8 Cb 0.73 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.50 1wa8 h ALA 8 CO 0.05 -0.12 -0.29 0.00 0.00 0.00 0.00 179.25 178.90 1wa8 h THR 9 N -0.35 1.17 0.11 0.00 1.03 -1.83 -0.84 112.91 112.20 1wa8 h THR 9 Ca 0.01 -0.99 -0.01 0.00 -0.01 0.00 0.00 66.41 65.41 1wa8 h THR 9 Cb 0.59 1.54 0.00 0.00 -1.07 0.00 0.00 68.15 69.21 1wa8 h THR 9 CO 0.01 0.28 -0.05 -0.07 -0.01 0.00 0.00 175.52 175.68 1wa8 h LEU 10 N 0.00 -0.13 -1.99 0.00 3.38 -0.75 -3.05 115.31 112.78 1wa8 h LEU 10 Ca -0.00 -0.31 0.16 0.00 0.09 0.00 0.00 57.88 57.82 1wa8 h LEU 10 Cb 0.52 0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.28 1wa8 h LEU 10 CO 0.04 0.48 0.47 0.00 0.09 0.00 0.00 178.44 179.52 1wa8 h ALA 11 N -0.60 2.36 -0.21 1.53 0.00 -0.04 2.80 119.26 125.09 1wa8 h ALA 11 Ca -0.02 -0.02 -0.11 0.00 0.00 0.00 0.00 54.91 54.76 1wa8 h ALA 11 Cb 0.42 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1wa8 h ALA 11 CO 0.03 -0.75 -0.35 0.37 0.00 0.00 0.00 179.25 178.55 1wa8 h GLN 12 N 0.00 0.45 0.00 0.00 -0.00 -1.15 -1.17 115.11 113.25 1wa8 h GLN 12 Ca 0.26 -0.21 -0.41 0.00 -0.00 0.00 0.00 58.65 58.29 1wa8 h GLN 12 Cb 1.19 -0.01 -0.06 0.00 0.00 0.00 0.00 27.48 28.60 1wa8 h GLN 12 CO -0.00 0.75 -2.30 0.39 0.00 0.00 0.00 178.83 177.67 1wa8 n GLU 13 N -4.06 0.60 -0.34 1.69 -0.58 0.24 -3.85 120.64 114.34 1wa8 n GLU 13 Ca -0.01 0.30 0.10 0.00 -0.42 0.00 0.00 57.16 57.13 1wa8 n GLU 13 Cb 0.47 -1.55 0.27 0.00 -0.57 0.00 0.00 31.44 30.06 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 -0.76 1.52 -0.57 0.62 0.00 0.44 0.42 119.26 120.94 1wa8 h ALA 14 Ca -0.62 0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.29 1wa8 h ALA 14 Cb 1.61 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 19.27 1wa8 h ALA 14 CO -0.33 0.02 0.11 0.78 0.00 0.00 0.00 179.25 179.83 1wa8 h GLY 15 N 0.80 0.96 2.00 0.00 0.00 -1.34 0.24 103.07 105.73 1wa8 h GLY 15 Ca 0.52 -0.59 -0.09 0.00 0.00 0.00 0.00 47.33 47.18 1wa8 h GLY 15 CO -0.34 0.55 -0.43 -0.57 0.00 0.00 0.00 176.54 175.75 1wa8 h ASN 16 N 0.86 0.00 0.13 0.19 -1.24 -0.72 -3.26 115.58 111.54 1wa8 h ASN 16 Ca 0.18 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 57.18 1wa8 h ASN 16 Cb 0.35 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.40 1wa8 h ASN 16 CO 0.00 0.43 -0.06 0.15 -1.29 0.00 0.00 177.43 176.65 1wa8 h PHE 17 N 0.00 -0.17 -1.70 0.67 3.57 0.50 -3.17 116.94 116.64 1wa8 h PHE 17 Ca -0.00 -0.00 0.52 0.00 3.53 0.00 0.00 57.97 62.01 1wa8 h PHE 17 Cb 1.01 0.06 -0.10 0.00 2.79 0.00 0.00 35.95 39.71 1wa8 h PHE 17 CO 0.00 0.29 1.19 0.39 -2.23 0.00 0.00 178.31 177.95 1wa8 n GLU 18 N -4.88 -0.01 -0.03 1.11 1.02 -0.01 0.27 120.64 118.11 1wa8 n GLU 18 Ca -0.07 1.09 -0.15 0.00 -0.02 0.00 0.00 57.16 58.01 1wa8 n GLU 18 Cb 0.27 -2.38 -0.09 0.00 -0.02 0.00 0.00 31.44 29.22 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 0.42 -0.30 3.49 2.43 -1.63 -0.83 114.38 117.96 1wa8 h ARG 19 Ca 0.88 -0.33 -0.00 0.00 -0.81 0.00 0.00 59.98 59.72 1wa8 h ARG 19 Cb 3.31 0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 32.91 1wa8 h ARG 19 CO -0.16 0.96 0.18 0.82 -1.51 0.00 0.00 179.97 180.26 1wa8 h ILE 20 N -0.02 1.10 0.04 1.20 2.04 0.39 0.25 117.51 122.52 1wa8 h ILE 20 Ca -0.02 -0.24 -0.00 0.00 1.00 0.00 0.00 64.86 65.59 1wa8 h ILE 20 Cb 1.02 0.72 0.00 0.00 -0.74 0.00 0.00 36.82 37.82 1wa8 h ILE 20 CO 0.08 0.10 -0.02 -1.28 0.00 0.00 0.00 178.15 177.03 1wa8 h SER 21 N 0.39 -0.04 0.45 1.72 0.87 -0.95 0.49 113.55 116.47 1wa8 h SER 21 Ca 0.11 -0.04 -0.01 0.00 -1.23 0.00 0.00 61.79 60.62 1wa8 h SER 21 Cb 0.01 0.01 -0.02 0.00 -0.44 0.00 0.00 62.40 61.96 1wa8 h SER 21 CO -0.02 0.01 -0.39 1.23 -0.53 0.00 0.00 176.83 177.13 1wa8 h GLY 22 N -0.09 -0.96 0.59 5.77 0.00 -0.89 0.13 103.07 107.63 1wa8 h GLY 22 Ca -0.01 0.45 0.05 0.00 0.00 0.00 0.00 47.33 47.82 1wa8 h GLY 22 CO 0.01 -0.33 0.03 -1.80 0.00 0.00 0.00 176.54 174.45 1wa8 h ASP 23 N -0.84 -0.05 -0.99 0.19 -0.00 -0.45 0.27 116.42 114.55 1wa8 h ASP 23 Ca -0.04 0.06 0.18 0.00 -0.00 0.00 0.00 57.03 57.23 1wa8 h ASP 23 Cb 0.73 0.09 -0.10 0.00 -0.00 0.00 0.00 39.33 40.05 1wa8 h ASP 23 CO -0.03 0.01 0.60 0.25 -0.00 0.00 0.00 179.24 180.07 1wa8 h LEU 24 N 0.13 0.77 -0.47 2.28 5.85 0.31 0.43 115.31 124.62 1wa8 h LEU 24 Ca 0.14 0.09 -0.16 0.00 0.84 0.00 0.00 57.88 58.80 1wa8 h LEU 24 Cb 0.17 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.15 1wa8 h LEU 24 CO -0.21 0.28 -0.43 0.50 -0.34 0.00 0.00 178.44 178.24 1wa8 h LYS 25 N 0.77 0.79 -0.88 1.25 3.64 0.10 -1.38 116.57 120.86 1wa8 h LYS 25 Ca 0.56 -0.43 -0.01 0.00 -1.27 0.00 0.00 60.65 59.50 1wa8 h LYS 25 Cb 0.85 0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 32.65 1wa8 h LYS 25 CO -0.38 1.06 0.50 1.15 -2.27 0.00 0.00 179.45 179.52 1wa8 h THR 26 N 0.64 1.25 -0.10 1.00 2.02 0.31 0.22 112.91 118.25 1wa8 h THR 26 Ca 0.04 -0.60 -0.04 0.00 0.77 0.00 0.00 66.41 66.59 1wa8 h THR 26 Cb 1.00 0.04 -0.00 0.00 -1.74 0.00 0.00 68.15 67.45 1wa8 h THR 26 CO 0.10 0.28 -0.08 1.56 0.37 0.00 0.00 175.52 177.74 1wa8 h GLN 27 N 1.23 0.23 -0.15 6.66 1.08 -0.40 -0.43 115.11 123.33 1wa8 h GLN 27 Ca 0.31 -0.12 0.02 0.00 -1.45 0.00 0.00 58.65 57.42 1wa8 h GLN 27 Cb 0.00 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.41 1wa8 h GLN 27 CO -0.05 0.63 0.01 0.82 -0.95 0.00 0.00 178.83 179.29 1wa8 h ILE 28 N -0.17 0.91 -0.87 2.54 2.04 -0.97 -0.22 117.51 120.77 1wa8 h ILE 28 Ca 0.02 -0.02 0.03 0.00 1.00 0.00 0.00 64.86 65.88 1wa8 h ILE 28 Cb 0.59 0.84 -0.05 0.00 -0.74 0.00 0.00 36.82 37.46 1wa8 h ILE 28 CO 0.02 0.01 0.57 -0.78 0.00 0.00 0.00 178.15 177.98 1wa8 h ASP 29 N 0.07 0.96 -0.43 1.72 3.58 -0.56 0.24 116.42 121.99 1wa8 h ASP 29 Ca 0.07 -0.02 0.02 0.00 0.42 0.00 0.00 57.03 57.52 1wa8 h ASP 29 Cb 0.08 -0.23 -0.03 0.00 1.72 0.00 0.00 39.33 40.87 1wa8 h ASP 29 CO -0.11 0.67 0.26 1.56 -2.88 0.00 0.00 179.24 178.74 1wa8 h GLN 30 N 1.12 0.51 0.25 0.28 4.20 0.06 0.80 115.11 122.32 1wa8 h GLN 30 Ca 0.34 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 59.00 1wa8 h GLN 30 Cb -0.04 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 27.63 1wa8 h GLN 30 CO -0.09 0.34 -0.12 0.28 -0.67 0.00 0.00 178.83 178.57 1wa8 h VAL 31 N 0.52 0.80 -1.05 -0.54 2.07 -0.20 0.72 116.25 118.56 1wa8 h VAL 31 Ca 0.17 -0.67 0.28 0.00 0.82 0.00 0.00 66.70 67.29 1wa8 h VAL 31 Cb -0.00 1.16 -0.11 0.00 -1.52 0.00 0.00 31.29 30.82 1wa8 h VAL 31 CO -0.07 0.14 0.66 -0.33 0.02 0.00 0.00 177.57 177.99 1wa8 h GLU 32 N -0.70 0.40 0.00 1.57 5.08 -0.39 1.53 114.58 122.07 1wa8 h GLU 32 Ca -0.03 -0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.30 1wa8 h GLU 32 Cb 0.48 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.64 1wa8 h GLU 32 CO 0.06 0.27 -0.00 1.03 -1.00 0.00 0.00 179.01 179.36 1wa8 h SER 33 N 0.41 -0.00 -0.81 1.42 0.87 -0.66 -3.32 113.55 111.46 1wa8 h SER 33 Ca 0.63 -0.57 0.13 0.00 -1.23 0.00 0.00 61.79 60.75 1wa8 h SER 33 Cb 1.53 0.00 -0.09 0.00 -0.44 0.00 0.00 62.40 63.40 1wa8 h SER 33 CO -0.37 0.78 0.41 0.74 -0.53 0.00 0.00 176.83 177.86 1wa8 h THR 34 N -1.00 0.76 -0.23 2.23 2.02 0.16 0.59 112.91 117.45 1wa8 h THR 34 Ca -0.00 -0.21 0.07 0.00 0.77 0.00 0.00 66.41 67.03 1wa8 h THR 34 Cb 0.57 0.09 -0.01 0.00 -1.74 0.00 0.00 68.15 67.06 1wa8 h THR 34 CO 0.00 0.11 0.43 0.00 0.37 0.00 0.00 175.52 176.44 1wa8 h ALA 35 N 1.52 1.78 -0.36 6.16 0.00 0.20 -0.17 119.26 128.39 1wa8 h ALA 35 Ca 0.43 -0.01 0.07 0.00 0.00 0.00 0.00 54.91 55.40 1wa8 h ALA 35 Cb 0.56 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.30 1wa8 h ALA 35 CO -0.34 -0.55 -0.07 0.78 0.00 0.00 0.00 179.25 179.08 1wa8 h GLY 36 N 0.00 0.28 2.00 0.00 0.00 0.10 0.42 103.07 105.88 1wa8 h GLY 36 Ca 0.11 0.10 -0.03 0.00 0.00 0.00 0.00 47.33 47.50 1wa8 h GLY 36 CO -0.00 -0.12 -0.15 1.76 0.00 0.00 0.00 176.54 178.03 1wa8 h SER 37 N 0.03 0.00 0.02 0.19 0.02 -1.16 0.12 113.55 112.76 1wa8 h SER 37 Ca 0.17 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.12 1wa8 h SER 37 Cb 0.26 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.80 1wa8 h SER 37 CO -0.35 0.15 -0.01 -0.07 -1.14 0.00 0.00 176.83 175.41 1wa8 h LEU 38 N 0.00 -0.02 -1.95 5.07 -0.00 -0.71 -3.04 115.31 114.66 1wa8 h LEU 38 Ca -0.00 0.00 0.21 0.00 -0.00 0.00 0.00 57.88 58.09 1wa8 h LEU 38 Cb 0.33 0.00 -0.03 0.00 -0.00 0.00 0.00 40.66 40.97 1wa8 h LEU 38 CO 0.02 0.00 0.59 0.06 -0.00 0.00 0.00 178.44 179.12 1wa8 h GLN 39 N -0.06 0.00 0.00 1.13 3.07 -0.32 1.67 115.11 120.60 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 0.02 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.58 1wa8 h GLN 39 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 178.83 179.33 1wa8 n GLY 40 N -1.64 -0.95 3.45 0.06 0.00 0.41 -4.61 105.19 101.92 1wa8 n GLY 40 Ca 0.15 -0.13 -0.03 0.00 0.00 0.00 0.00 46.02 46.00 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 0.49 -0.19 1.61 -0.44 0.57 -5.00 119.66 114.69 1wa8 s GLN 41 Ca 0.32 1.25 -0.28 0.00 -2.50 0.00 0.00 55.36 54.15 1wa8 s GLN 41 Cb 0.15 0.62 0.11 0.00 -1.64 0.00 0.00 33.01 32.25 1wa8 s GLN 41 CO 0.25 -0.27 0.94 -1.58 0.50 0.00 0.00 175.29 175.13 1wa8 s TRP 42 N 2.79 -0.47 0.00 1.67 0.52 -1.26 -4.69 118.94 117.50 1wa8 s TRP 42 Ca -0.02 0.95 0.00 0.00 0.02 0.00 0.00 56.10 57.05 1wa8 s TRP 42 Cb -0.12 0.41 0.00 0.00 -1.15 0.00 0.00 33.47 32.60 1wa8 s TRP 42 CO -0.17 -0.35 0.00 0.54 0.02 0.00 0.00 176.95 176.99 1wa8 n ARG 43 N 1.34 0.00 -3.79 4.98 5.12 -1.26 -4.85 116.66 118.20 1wa8 n ARG 43 Ca -0.12 0.00 -0.14 0.00 -1.93 0.00 0.00 57.85 55.66 1wa8 n ARG 43 Cb 0.57 -0.17 -0.15 0.00 -1.16 0.00 0.00 32.46 31.56 1wa8 n ARG 43 CO 0.00 0.00 0.00 0.20 -1.93 0.00 0.00 177.63 175.90 1wa8 s GLY 44 N -0.74 0.01 0.00 -0.13 0.00 -1.26 -4.80 107.32 100.39 1wa8 s GLY 44 Ca 0.00 0.38 0.00 0.00 0.00 0.00 0.00 44.72 45.10 1wa8 s GLY 44 CO 0.00 0.59 0.00 0.00 0.00 0.00 0.00 173.10 173.69 1wa8 n ALA 45 N 3.78 0.00 -0.02 3.20 0.00 -1.26 -4.41 120.51 121.80 1wa8 n ALA 45 Ca -0.22 0.00 0.23 0.00 0.00 0.00 0.00 53.44 53.46 1wa8 n ALA 45 Cb 0.54 0.00 0.72 0.00 0.00 0.00 0.00 19.45 20.71 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 0.00 2.43 -0.12 0.00 0.00 -1.97 0.70 119.26 120.30 1wa8 h ALA 46 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1wa8 h ALA 46 Cb 0.00 0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1wa8 h ALA 46 CO 0.00 -0.86 0.00 0.41 0.00 0.00 0.00 179.25 178.80 1wa8 n GLY 47 N -1.58 -1.89 0.31 0.00 0.00 -1.26 -1.47 105.19 99.30 1wa8 n GLY 47 Ca 0.12 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.18 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 1.11 -0.18 2.61 2.02 -1.82 0.87 112.91 117.53 1wa8 h THR 48 Ca 0.00 -0.20 0.04 0.00 0.77 0.00 0.00 66.41 67.01 1wa8 h THR 48 Cb 0.00 0.48 -0.03 0.00 -1.74 0.00 0.00 68.15 66.86 1wa8 h THR 48 CO 0.00 0.11 -0.05 0.00 0.37 0.00 0.00 175.52 175.95 1wa8 h ALA 49 N 1.73 0.11 0.09 6.16 0.00 0.35 0.44 119.26 128.14 1wa8 h ALA 49 Ca 0.16 0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 1wa8 h ALA 49 Cb -0.06 0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1wa8 h ALA 49 CO -0.03 -0.48 -0.04 0.00 0.00 0.00 0.00 179.25 178.69 1wa8 h ALA 50 N 1.17 -0.13 -1.16 0.00 0.00 -0.55 -1.50 119.26 117.10 1wa8 h ALA 50 Ca 0.08 -0.03 0.43 0.00 0.00 0.00 0.00 54.91 55.40 1wa8 h ALA 50 Cb 0.13 0.04 -0.16 0.00 0.00 0.00 0.00 17.79 17.81 1wa8 h ALA 50 CO -0.18 -0.12 0.69 -0.56 0.00 0.00 0.00 179.25 179.07 1wa8 h GLN 51 N -0.92 0.03 0.01 0.00 -0.00 0.70 2.15 115.11 117.09 1wa8 h GLN 51 Ca -0.01 -0.00 -0.15 0.00 -0.00 0.00 0.00 58.65 58.49 1wa8 h GLN 51 Cb 0.09 -0.01 0.01 0.00 -0.00 0.00 0.00 27.48 27.57 1wa8 h GLN 51 CO 0.02 0.02 -0.58 0.00 -0.00 0.00 0.00 178.83 178.29 1wa8 h ALA 52 N 1.83 0.06 0.00 0.06 0.00 -0.20 -1.70 119.26 119.31 1wa8 h ALA 52 Ca 0.85 -0.57 -0.03 0.00 0.00 0.00 0.00 54.91 55.16 1wa8 h ALA 52 Cb 2.44 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 20.26 1wa8 h ALA 52 CO -0.63 0.33 -0.15 0.00 0.00 0.00 0.00 179.25 178.80 1wa8 h ALA 53 N 0.30 1.46 0.02 0.00 0.00 0.31 -0.67 119.26 120.68 1wa8 h ALA 53 Ca -0.07 -0.13 -0.25 0.00 0.00 0.00 0.00 54.91 54.45 1wa8 h ALA 53 Cb 1.31 -0.02 0.02 0.00 0.00 0.00 0.00 17.79 19.09 1wa8 h ALA 53 CO 0.11 0.19 -1.00 0.28 0.00 0.00 0.00 179.25 178.83 1wa8 h VAL 54 N 0.00 1.31 0.47 0.00 2.07 0.28 -1.63 116.25 118.75 1wa8 h VAL 54 Ca -0.00 -2.26 -0.02 0.00 0.82 0.00 0.00 66.70 65.24 1wa8 h VAL 54 Cb 0.33 2.49 0.00 0.00 -1.52 0.00 0.00 31.29 32.59 1wa8 h VAL 54 CO 0.02 0.69 -0.23 0.58 0.02 0.00 0.00 177.57 178.65 1wa8 h VAL 55 N 0.28 0.53 -0.12 2.57 2.07 -0.53 0.72 116.25 121.76 1wa8 h VAL 55 Ca -0.13 -0.13 0.03 0.00 0.82 0.00 0.00 66.70 67.29 1wa8 h VAL 55 Cb 1.67 0.59 -0.03 0.00 -1.52 0.00 0.00 31.29 32.00 1wa8 h VAL 55 CO 0.20 0.02 -0.09 -0.09 0.02 0.00 0.00 177.57 177.63 1wa8 h ARG 56 N -0.71 -0.10 -0.35 1.57 2.43 -1.24 0.14 114.38 116.12 1wa8 h ARG 56 Ca -0.06 0.01 0.01 0.00 -0.81 0.00 0.00 59.98 59.12 1wa8 h ARG 56 Cb 0.52 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 30.07 1wa8 h ARG 56 CO 0.11 -0.06 0.21 0.35 -1.51 0.00 0.00 179.97 179.06 1wa8 h PHE 57 N -0.10 0.39 0.50 2.20 3.57 -1.19 -0.95 116.94 121.36 1wa8 h PHE 57 Ca 0.08 0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.58 1wa8 h PHE 57 Cb 0.21 -0.13 -0.02 0.00 2.79 0.00 0.00 35.95 38.81 1wa8 h PHE 57 CO -0.21 0.23 -0.43 1.96 -2.23 0.00 0.00 178.31 177.63 1wa8 h GLN 58 N 0.43 -0.88 -0.60 1.11 1.08 0.93 0.90 115.11 118.07 1wa8 h GLN 58 Ca 0.14 0.06 0.18 0.00 -1.45 0.00 0.00 58.65 57.57 1wa8 h GLN 58 Cb -0.00 0.20 -0.02 0.00 -0.05 0.00 0.00 27.48 27.60 1wa8 h GLN 58 CO -0.06 -0.59 0.48 0.93 -0.95 0.00 0.00 178.83 178.64 1wa8 h GLU 59 N -0.92 0.00 0.00 1.46 4.39 -0.61 0.87 114.58 119.77 1wa8 h GLU 59 Ca -0.05 0.00 -0.16 0.00 0.34 0.00 0.00 59.36 59.49 1wa8 h GLU 59 Cb 0.79 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.42 1wa8 h GLU 59 CO -0.02 0.00 -0.94 0.00 -1.16 0.00 0.00 179.01 176.89 1wa8 h ALA 60 N 1.61 0.60 0.61 3.43 0.00 0.19 -3.22 119.26 122.48 1wa8 h ALA 60 Ca 0.29 -0.74 -0.02 0.00 0.00 0.00 0.00 54.91 54.43 1wa8 h ALA 60 Cb 1.24 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.05 1wa8 h ALA 60 CO -0.00 0.92 -0.45 0.00 0.00 0.00 0.00 179.25 179.72 1wa8 h ALA 61 N 1.32 -1.19 -0.12 0.00 0.00 0.82 0.26 119.26 120.36 1wa8 h ALA 61 Ca -0.07 -0.20 0.04 0.00 0.00 0.00 0.00 54.91 54.68 1wa8 h ALA 61 Cb 1.58 0.61 -0.06 0.00 0.00 0.00 0.00 17.79 19.92 1wa8 h ALA 61 CO 0.08 -1.18 -0.35 -2.95 0.00 0.00 0.00 179.25 174.85 1wa8 h ASN 62 N -1.01 -1.09 -1.05 0.00 7.08 -1.61 0.83 115.58 118.73 1wa8 h ASN 62 Ca -0.08 0.15 0.28 0.00 -3.08 0.00 0.00 56.30 53.57 1wa8 h ASN 62 Cb 0.84 0.45 -0.08 0.00 -2.08 0.00 0.00 38.32 37.44 1wa8 h ASN 62 CO 0.03 -0.38 0.69 0.11 -2.08 0.00 0.00 177.43 175.80 1wa8 h LYS 63 N -0.43 0.31 0.01 4.14 1.57 -1.53 1.44 116.57 122.08 1wa8 h LYS 63 Ca 0.09 -0.02 -0.26 0.00 -1.87 0.00 0.00 60.65 58.59 1wa8 h LYS 63 Cb 0.57 -0.07 0.02 0.00 0.08 0.00 0.00 32.23 32.83 1wa8 h LYS 63 CO -0.36 0.20 -1.04 0.37 -0.57 0.00 0.00 179.45 178.05 1wa8 h GLN 64 N 0.32 0.63 -0.42 3.15 -0.00 0.32 -2.18 115.11 116.93 1wa8 h GLN 64 Ca 0.58 -0.69 -0.13 0.00 -0.00 0.00 0.00 58.65 58.42 1wa8 h GLN 64 Cb 1.63 0.20 -0.01 0.00 0.00 0.00 0.00 27.48 29.29 1wa8 h GLN 64 CO -0.24 1.28 -0.23 0.87 0.00 0.00 0.00 178.83 180.51 1wa8 h LYS 65 N 0.35 0.89 0.31 1.69 6.56 0.61 0.61 116.57 127.58 1wa8 h LYS 65 Ca -0.12 -0.40 -0.02 0.00 -1.06 0.00 0.00 60.65 59.05 1wa8 h LYS 65 Cb 1.69 -0.02 0.00 0.00 -0.57 0.00 0.00 32.23 33.34 1wa8 h LYS 65 CO 0.20 1.05 -0.15 0.37 -2.06 0.00 0.00 179.45 178.86 1wa8 h GLN 66 N 0.71 -0.40 0.00 3.15 -0.00 0.16 0.98 115.11 119.71 1wa8 h GLN 66 Ca 0.09 0.03 -0.09 0.00 -0.00 0.00 0.00 58.65 58.68 1wa8 h GLN 66 Cb 0.80 0.09 -0.01 0.00 0.00 0.00 0.00 27.48 28.36 1wa8 h GLN 66 CO 0.07 -0.22 -0.43 1.49 0.00 0.00 0.00 178.83 179.74 1wa8 h GLU 67 N -0.48 0.00 -0.06 1.69 4.57 -1.37 0.55 114.58 119.48 1wa8 h GLU 67 Ca -0.04 0.00 -0.19 0.00 -1.18 0.00 0.00 59.36 57.95 1wa8 h GLU 67 Cb 0.36 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.94 1wa8 h GLU 67 CO 0.07 0.43 -0.76 1.25 -1.18 0.00 0.00 179.01 178.81 1wa8 h LEU 68 N 0.00 0.44 0.00 1.64 5.85 0.61 -2.26 115.31 121.59 1wa8 h LEU 68 Ca -0.00 -0.30 -0.00 0.00 0.84 0.00 0.00 57.88 58.41 1wa8 h LEU 68 Cb 0.80 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.70 1wa8 h LEU 68 CO 0.06 1.05 -0.00 0.44 -0.34 0.00 0.00 178.44 179.64 1wa8 h ASP 69 N 0.24 -0.00 -0.77 1.25 5.19 0.14 -2.74 116.42 119.72 1wa8 h ASP 69 Ca -0.04 -0.79 0.18 0.00 -0.62 0.00 0.00 57.03 55.76 1wa8 h ASP 69 Cb 1.35 0.00 -0.12 0.00 0.18 0.00 0.00 39.33 40.74 1wa8 h ASP 69 CO 0.13 0.88 0.18 1.05 -3.12 0.00 0.00 179.24 178.36 1wa8 h GLU 70 N -0.98 0.24 -0.49 3.56 4.11 0.01 0.69 114.58 121.72 1wa8 h GLU 70 Ca -0.00 -0.01 -0.07 0.00 0.07 0.00 0.00 59.36 59.34 1wa8 h GLU 70 Cb 0.80 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.97 1wa8 h GLU 70 CO 0.00 0.16 0.02 0.82 0.07 0.00 0.00 179.01 180.08 1wa8 h ILE 71 N 0.25 1.24 0.00 -1.06 2.04 -1.51 0.71 117.51 119.19 1wa8 h ILE 71 Ca 0.45 -0.98 -0.05 0.00 1.00 0.00 0.00 64.86 65.27 1wa8 h ILE 71 Cb 0.79 0.84 -0.01 0.00 -0.74 0.00 0.00 36.82 37.71 1wa8 h ILE 71 CO -0.55 0.35 -0.25 -1.28 0.00 0.00 0.00 178.15 176.41 1wa8 h SER 72 N 0.76 0.00 0.62 1.72 0.87 0.48 -2.51 113.55 115.50 1wa8 h SER 72 Ca 0.15 0.00 -0.19 0.00 -1.23 0.00 0.00 61.79 60.52 1wa8 h SER 72 Cb 0.43 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 62.36 1wa8 h SER 72 CO 0.02 0.25 -1.51 0.41 -0.53 0.00 0.00 176.83 175.47 1wa8 n THR 73 N -3.81 1.21 -0.26 2.23 -1.04 0.12 -4.06 114.28 108.66 1wa8 n THR 73 Ca -0.02 -0.71 0.06 0.00 -2.04 0.00 0.00 64.05 61.35 1wa8 n THR 73 Cb 0.35 -0.74 0.20 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 0.00 0.30 -0.15 8.00 2.35 0.87 0.67 115.58 127.61 1wa8 h ASN 74 Ca -0.19 0.11 0.03 0.00 -0.55 0.00 0.00 56.30 55.70 1wa8 h ASN 74 Cb 1.65 0.08 -0.03 0.00 0.05 0.00 0.00 38.32 40.07 1wa8 h ASN 74 CO 0.05 0.11 -0.04 0.40 -1.65 0.00 0.00 177.43 176.29 1wa8 h ILE 75 N 0.45 0.84 -0.74 2.81 1.08 -1.69 0.31 117.51 120.57 1wa8 h ILE 75 Ca 0.43 0.00 0.14 0.00 -0.39 0.00 0.00 64.86 65.03 1wa8 h ILE 75 Cb 0.65 0.84 -0.09 0.00 -3.07 0.00 0.00 36.82 35.15 1wa8 h ILE 75 CO -0.41 0.00 0.29 0.03 -0.69 0.00 0.00 178.15 177.38 1wa8 h ARG 76 N -0.00 0.43 0.00 2.37 -0.00 -1.01 0.50 114.38 116.66 1wa8 h ARG 76 Ca 0.07 -0.03 -0.04 0.00 -0.50 0.00 0.00 59.98 59.49 1wa8 h ARG 76 Cb 0.12 -0.10 -0.01 0.00 0.00 0.00 0.00 29.97 29.98 1wa8 h ARG 76 CO -0.16 0.28 -0.21 1.96 0.00 0.00 0.00 179.97 181.85 1wa8 h GLN 77 N 0.44 0.00 0.00 0.04 4.20 -0.29 -2.47 115.11 117.03 1wa8 h GLN 77 Ca 0.40 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 59.10 1wa8 h GLN 77 Cb 0.60 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.38 1wa8 h GLN 77 CO -0.39 0.21 -0.07 0.00 -0.67 0.00 0.00 178.83 177.90 1wa8 h ALA 78 N 1.79 1.27 0.00 3.87 0.00 0.38 -3.45 119.26 123.12 1wa8 h ALA 78 Ca -0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1wa8 h ALA 78 Cb 0.75 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.53 1wa8 h ALA 78 CO 0.03 0.09 0.00 0.41 0.00 0.00 0.00 179.25 179.78 1wa8 n GLY 79 N -0.80 1.68 2.98 0.00 0.00 -0.93 -5.07 105.19 103.04 1wa8 n GLY 79 Ca -0.02 0.00 -0.31 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 2.59 0.00 1.61 0.11 -1.10 -4.75 120.40 116.85 1wa8 s VAL 80 Ca 0.00 -3.07 0.00 0.00 -2.93 0.00 0.00 61.98 55.98 1wa8 s VAL 80 Cb 0.00 -2.81 0.00 0.00 -1.53 0.00 0.00 36.38 32.04 1wa8 s VAL 80 CO 0.00 -0.76 0.49 0.00 -3.33 0.00 0.00 175.10 171.51 1wa8 n GLN 81 N 3.40 0.27 -3.58 1.54 -0.00 -1.26 -3.76 117.38 113.99 1wa8 n GLN 81 Ca 0.05 -0.54 -0.15 0.00 -0.00 0.00 0.00 57.00 56.35 1wa8 n GLN 81 Cb 0.35 -0.55 -0.13 0.00 -0.00 0.00 0.00 30.24 29.90 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 -0.09 -0.37 0.32 2.61 1.13 -1.26 -5.01 117.35 114.67 1wa8 s TYR 82 Ca 0.00 0.67 0.00 0.00 -1.41 0.00 0.00 57.07 56.33 1wa8 s TYR 82 Cb 0.00 -0.17 0.00 0.00 -1.10 0.00 0.00 41.96 40.69 1wa8 s TYR 82 CO 0.00 -0.45 0.00 0.45 -2.51 0.00 0.00 175.55 173.04 1wa8 n SER 83 N 5.34 -0.99 -0.96 -0.18 2.88 -1.26 -4.82 113.62 113.63 1wa8 n SER 83 Ca -0.06 0.56 0.03 0.00 -1.33 0.00 0.00 58.87 58.08 1wa8 n SER 83 Cb 0.50 1.11 0.16 0.00 -0.75 0.00 0.00 64.21 65.23 1wa8 n SER 83 CO 0.00 0.00 0.00 -1.14 -1.23 0.00 0.00 175.04 172.67 1wa8 n ARG 84 N -3.44 2.41 -1.09 -1.46 0.63 -1.26 -4.56 116.66 107.90 1wa8 n ARG 84 Ca 0.00 -1.27 -0.28 0.00 -0.92 0.00 0.00 57.85 55.38 1wa8 n ARG 84 Cb 0.00 -1.68 -0.06 0.00 0.45 0.00 0.00 32.46 31.18 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1wa8 n ALA 85 N 0.30 6.54 0.00 5.13 0.00 -1.26 -3.46 120.51 127.76 1wa8 n ALA 85 Ca 0.11 -2.73 0.00 0.00 0.00 0.00 0.00 53.44 50.83 1wa8 n ALA 85 Cb 0.55 -3.02 0.00 0.00 0.00 0.00 0.00 19.45 16.98 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 3.43 1.44 -1.13 0.00 2.03 -1.26 -4.74 116.55 116.33 1wa8 n ASP 86 Ca 0.61 0.00 0.10 0.00 0.52 0.00 0.00 54.79 56.02 1wa8 n ASP 86 Cb 0.36 0.00 0.27 0.00 -0.72 0.00 0.00 41.12 41.03 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1wa8 n GLU 87 N -2.45 2.43 -0.32 -0.67 1.02 -1.22 -4.49 120.64 114.94 1wa8 n GLU 87 Ca 0.00 -2.19 0.19 0.00 -0.02 0.00 0.00 57.16 55.14 1wa8 n GLU 87 Cb 0.32 -1.48 0.36 0.00 -0.02 0.00 0.00 31.44 30.63 1wa8 n GLU 87 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 1wa8 n GLU 88 N 1.27 -0.07 -0.14 3.49 0.00 -1.26 0.16 120.64 124.09 1wa8 n GLU 88 Ca 0.20 1.38 -0.03 0.00 0.00 0.00 0.00 57.16 58.71 1wa8 n GLU 88 Cb 0.52 -2.28 0.04 0.00 0.00 0.00 0.00 31.44 29.72 1wa8 n GLU 88 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.13 177.50 1wa8 h GLN 89 N 0.00 0.08 -0.20 5.31 4.15 -1.90 1.57 115.11 124.12 1wa8 h GLN 89 Ca 0.64 -0.00 0.06 0.00 0.77 0.00 0.00 58.65 60.12 1wa8 h GLN 89 Cb 1.47 -0.02 -0.01 0.00 0.21 0.00 0.00 27.48 29.14 1wa8 h GLN 89 CO -0.84 0.05 0.22 1.96 -1.93 0.00 0.00 178.83 178.30 1wa8 h GLN 90 N 0.08 0.00 0.00 1.69 1.08 0.13 1.47 115.11 119.56 1wa8 h GLN 90 Ca 0.23 0.00 -0.24 0.00 -1.45 0.00 0.00 58.65 57.18 1wa8 h GLN 90 Cb 0.34 0.00 -0.04 0.00 -0.05 0.00 0.00 27.48 27.72 1wa8 h GLN 90 CO -0.40 0.00 -1.88 0.94 -0.95 0.00 0.00 178.83 176.54 1wa8 n GLN 91 N -3.77 0.65 -0.92 1.46 0.00 0.16 -4.10 117.38 110.87 1wa8 n GLN 91 Ca 0.02 0.11 -0.09 0.00 -0.00 0.00 0.00 57.00 57.04 1wa8 n GLN 91 Cb 0.35 -1.67 0.21 0.00 0.00 0.00 0.00 30.24 29.12 1wa8 n GLN 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1wa8 n ALA 92 N -2.53 4.61 -0.75 1.69 0.00 0.49 -4.83 120.51 119.18 1wa8 n ALA 92 Ca -0.18 -2.96 -0.23 0.00 0.00 0.00 0.00 53.44 50.06 1wa8 n ALA 92 Cb 0.96 -0.97 -0.02 0.00 0.00 0.00 0.00 19.45 19.42 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 -1.02 4.66 -0.08 0.00 7.94 0.48 -4.46 117.00 124.51 1wa8 n LEU 93 Ca 0.41 -2.82 -0.12 0.00 -1.11 0.00 0.00 56.01 52.36 1wa8 n LEU 93 Cb 1.23 -1.07 -0.05 0.00 0.53 0.00 0.00 43.42 44.06 1wa8 n LEU 93 CO 0.32 0.44 0.69 -1.28 -1.11 0.00 0.00 177.39 176.45 1wa8 h SER 94 N 6.55 0.46 0.00 1.96 0.87 -1.83 -1.82 113.55 119.74 1wa8 h SER 94 Ca 0.47 -0.39 0.00 0.00 -1.23 0.00 0.00 61.79 60.64 1wa8 h SER 94 Cb 0.21 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 62.04 1wa8 h SER 94 CO 1.48 0.74 0.00 -0.24 -0.53 0.00 0.00 176.83 178.29 1wa8 n SER 95 N -4.56 0.00 0.22 6.23 2.88 -1.26 -2.53 113.62 114.60 1wa8 n SER 95 Ca -0.04 1.00 -0.12 0.00 -1.33 0.00 0.00 58.87 58.38 1wa8 n SER 95 Cb 0.31 -0.50 -0.06 0.00 -0.75 0.00 0.00 64.21 63.21 1wa8 n SER 95 CO 0.00 0.00 0.00 -0.61 -1.23 0.00 0.00 175.04 173.20 1wa8 h GLN 96 N 0.00 -0.65 -5.81 -1.46 -0.00 -1.95 -3.35 115.11 101.89 1wa8 h GLN 96 Ca 0.00 0.04 -0.36 0.00 -0.00 0.00 0.00 58.65 58.33 1wa8 h GLN 96 Cb 0.00 0.15 -0.05 0.00 0.00 0.00 0.00 27.48 27.58 1wa8 h GLN 96 CO 0.00 -0.43 0.92 1.41 0.00 0.00 0.00 178.83 180.73 1wa8 s MET 97 N -4.74 2.68 0.00 1.69 1.75 -0.68 -4.80 119.30 115.19 1wa8 s MET 97 Ca -0.11 -0.20 0.00 0.00 -1.25 0.00 0.00 55.69 54.13 1wa8 s MET 97 Cb 0.02 -4.95 0.00 0.00 2.84 0.00 0.00 34.83 32.75 1wa8 s MET 97 CO 0.36 -3.13 0.00 0.41 -0.65 0.00 0.00 175.02 172.02 1wa8 n GLY 98 N 6.61 1.29 0.00 2.11 0.00 -1.22 -4.49 105.19 109.50 1wa8 n GLY 98 Ca 0.35 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.37 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65