#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 0.07 -3.61 0.00 1.02 -1.26 -5.00 120.64 111.86 1wa8 n GLU 2 Ca 0.00 0.03 -0.39 0.00 -0.02 0.00 0.00 57.16 56.78 1wa8 n GLU 2 Cb 0.00 -0.57 -0.11 0.00 -0.02 0.00 0.00 31.44 30.74 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.64 1.18 0.00 0.00 177.13 176.67 1wa8 s MET 3 N -1.98 3.61 0.11 3.49 -1.94 -1.26 -4.99 119.30 116.34 1wa8 s MET 3 Ca -0.04 -0.55 -0.26 0.00 -1.71 0.00 0.00 55.69 53.14 1wa8 s MET 3 Cb 0.01 -3.63 -0.08 0.00 2.01 0.00 0.00 34.83 33.14 1wa8 s MET 3 CO 0.06 -0.32 1.44 1.57 -0.01 0.00 0.00 175.02 177.75 1wa8 h LYS 4 N 8.38 -0.19 0.00 2.03 2.10 -1.94 -3.42 116.57 123.52 1wa8 h LYS 4 Ca -0.34 0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.33 1wa8 h LYS 4 Cb 1.17 0.04 0.00 0.00 -0.90 0.00 0.00 32.23 32.54 1wa8 h LYS 4 CO 0.60 -0.13 0.00 -2.37 -2.00 0.00 0.00 179.45 175.55 1wa8 n THR 5 N -4.83 0.00 0.00 0.07 5.66 -1.26 -5.16 114.28 108.77 1wa8 n THR 5 Ca -0.01 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.99 1wa8 n THR 5 Cb 0.25 -0.15 0.00 0.00 -1.55 0.00 0.00 70.33 68.88 1wa8 n THR 5 CO 0.00 0.00 0.00 -0.90 -3.05 0.00 0.00 175.07 171.12 1wa8 n ASP 6 N -0.26 0.00 -0.25 1.09 3.85 -1.26 -5.00 116.55 114.72 1wa8 n ASP 6 Ca 0.00 0.00 -0.01 0.00 -0.71 0.00 0.00 54.79 54.07 1wa8 n ASP 6 Cb 0.00 0.00 0.19 0.00 -1.35 0.00 0.00 41.12 39.96 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 1wa8 h ALA 7 N 0.00 1.34 -0.56 2.12 0.00 -1.92 0.44 119.26 120.69 1wa8 h ALA 7 Ca 0.00 -0.09 0.09 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 7 Cb 0.00 -0.31 -0.07 0.00 0.00 0.00 0.00 17.79 17.40 1wa8 h ALA 7 CO 0.00 0.56 0.16 0.00 0.00 0.00 0.00 179.25 179.97 1wa8 h ALA 8 N 1.43 0.68 -0.02 0.00 0.00 -1.94 1.47 119.26 120.89 1wa8 h ALA 8 Ca 0.28 0.10 -0.08 0.00 0.00 0.00 0.00 54.91 55.21 1wa8 h ALA 8 Cb -0.03 0.11 0.01 0.00 0.00 0.00 0.00 17.79 17.87 1wa8 h ALA 8 CO -0.05 -0.26 -0.30 0.00 0.00 0.00 0.00 179.25 178.64 1wa8 h THR 9 N 0.32 1.50 0.29 0.00 1.03 -1.74 -2.23 112.91 112.08 1wa8 h THR 9 Ca 0.28 -1.89 0.00 0.00 -0.01 0.00 0.00 66.41 64.80 1wa8 h THR 9 Cb 0.37 2.63 -0.03 0.00 -1.07 0.00 0.00 68.15 70.05 1wa8 h THR 9 CO -0.33 0.53 -0.36 -0.07 -0.01 0.00 0.00 175.52 175.28 1wa8 h LEU 10 N -0.37 -0.98 -2.11 0.00 3.38 0.38 0.46 115.31 116.06 1wa8 h LEU 10 Ca -0.03 0.09 0.07 0.00 0.09 0.00 0.00 57.88 58.10 1wa8 h LEU 10 Cb 1.02 0.34 -0.01 0.00 0.09 0.00 0.00 40.66 42.10 1wa8 h LEU 10 CO 0.06 -0.48 0.20 0.00 0.09 0.00 0.00 178.44 178.30 1wa8 h ALA 11 N -0.20 2.05 -0.63 1.53 0.00 0.19 4.22 119.26 126.42 1wa8 h ALA 11 Ca -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1wa8 h ALA 11 Cb 0.65 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.43 1wa8 h ALA 11 CO -0.10 -0.32 0.31 0.37 0.00 0.00 0.00 179.25 179.51 1wa8 h GLN 12 N 0.00 0.90 0.00 0.00 -0.00 -0.29 0.74 115.11 116.47 1wa8 h GLN 12 Ca 0.11 -0.13 -0.36 0.00 -0.00 0.00 0.00 58.65 58.27 1wa8 h GLN 12 Cb 0.50 -0.16 -0.07 0.00 0.00 0.00 0.00 27.48 27.75 1wa8 h GLN 12 CO -0.00 0.72 -2.31 0.39 0.00 0.00 0.00 178.83 177.63 1wa8 n GLU 13 N -4.50 0.68 0.11 1.69 -0.58 0.03 -4.31 120.64 113.74 1wa8 n GLU 13 Ca 0.04 0.06 -0.13 0.00 -0.42 0.00 0.00 57.16 56.71 1wa8 n GLU 13 Cb 0.12 -1.56 -0.08 0.00 -0.57 0.00 0.00 31.44 29.36 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 0.80 -0.21 -0.68 0.62 0.00 0.81 -1.23 119.26 119.38 1wa8 h ALA 14 Ca -0.52 -0.08 0.20 0.00 0.00 0.00 0.00 54.91 54.51 1wa8 h ALA 14 Cb 2.16 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 20.00 1wa8 h ALA 14 CO 0.02 -0.57 0.68 0.78 0.00 0.00 0.00 179.25 180.16 1wa8 h GLY 15 N -0.29 0.00 1.45 0.00 0.00 -0.99 1.75 103.07 104.98 1wa8 h GLY 15 Ca -0.02 0.00 -0.18 0.00 0.00 0.00 0.00 47.33 47.13 1wa8 h GLY 15 CO 0.03 0.00 -1.15 -0.57 0.00 0.00 0.00 176.54 174.85 1wa8 h ASN 16 N 0.00 0.00 0.14 0.19 -1.24 -1.51 -3.35 115.58 109.80 1wa8 h ASN 16 Ca 0.32 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 57.33 1wa8 h ASN 16 Cb 1.68 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.73 1wa8 h ASN 16 CO -0.00 0.72 -0.07 0.15 -1.29 0.00 0.00 177.43 176.94 1wa8 h PHE 17 N 0.00 -0.17 -1.35 0.67 3.57 0.36 -3.21 116.94 116.81 1wa8 h PHE 17 Ca -0.11 -0.00 0.46 0.00 3.53 0.00 0.00 57.97 61.85 1wa8 h PHE 17 Cb 1.65 0.06 -0.13 0.00 2.79 0.00 0.00 35.95 40.31 1wa8 h PHE 17 CO 0.00 0.24 0.87 0.39 -2.23 0.00 0.00 178.31 177.59 1wa8 n GLU 18 N -4.88 -0.03 -0.10 1.11 1.02 0.42 0.27 120.64 118.44 1wa8 n GLU 18 Ca -0.07 1.20 -0.11 0.00 -0.02 0.00 0.00 57.16 58.16 1wa8 n GLU 18 Cb 0.25 -2.38 -0.03 0.00 -0.02 0.00 0.00 31.44 29.25 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 0.59 -0.25 3.49 2.43 -1.69 -0.90 114.38 118.05 1wa8 h ARG 19 Ca 0.85 -0.22 -0.01 0.00 -0.81 0.00 0.00 59.98 59.79 1wa8 h ARG 19 Cb 2.77 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 32.28 1wa8 h ARG 19 CO -0.43 0.78 0.13 0.82 -1.51 0.00 0.00 179.97 179.75 1wa8 h ILE 20 N 0.36 1.13 0.07 1.20 2.04 0.38 0.20 117.51 122.88 1wa8 h ILE 20 Ca 0.08 -0.36 0.02 0.00 1.00 0.00 0.00 64.86 65.60 1wa8 h ILE 20 Cb 0.56 0.91 -0.03 0.00 -0.74 0.00 0.00 36.82 37.52 1wa8 h ILE 20 CO 0.03 0.13 -0.20 0.77 0.00 0.00 0.00 178.15 178.88 1wa8 h SER 21 N 0.28 -0.56 0.57 1.72 4.64 -0.89 0.54 113.55 119.85 1wa8 h SER 21 Ca 0.09 0.07 -0.02 0.00 -0.47 0.00 0.00 61.79 61.46 1wa8 h SER 21 Cb 0.09 0.22 -0.01 0.00 -0.31 0.00 0.00 62.40 62.39 1wa8 h SER 21 CO -0.01 -0.27 -0.39 1.23 -0.87 0.00 0.00 176.83 176.51 1wa8 h GLY 22 N -0.35 -1.02 0.28 -0.77 0.00 -0.98 -1.26 103.07 98.97 1wa8 h GLY 22 Ca 0.04 0.44 0.17 0.00 0.00 0.00 0.00 47.33 47.98 1wa8 h GLY 22 CO -0.14 -0.36 0.61 -1.80 0.00 0.00 0.00 176.54 174.86 1wa8 h ASP 23 N -0.92 0.76 -0.56 0.19 3.58 -0.45 0.29 116.42 119.30 1wa8 h ASP 23 Ca -0.07 0.07 0.05 0.00 0.42 0.00 0.00 57.03 57.51 1wa8 h ASP 23 Cb 0.77 -0.07 -0.05 0.00 1.72 0.00 0.00 39.33 41.70 1wa8 h ASP 23 CO 0.04 0.32 0.28 -0.07 -2.88 0.00 0.00 179.24 176.94 1wa8 h LEU 24 N 0.77 0.41 -0.37 2.28 3.38 0.75 0.07 115.31 122.60 1wa8 h LEU 24 Ca 0.53 0.03 -0.08 0.00 0.09 0.00 0.00 57.88 58.45 1wa8 h LEU 24 Cb 0.82 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.51 1wa8 h LEU 24 CO -0.30 0.27 -0.10 0.11 0.09 0.00 0.00 178.44 178.51 1wa8 h LYS 25 N 0.54 0.71 -0.48 1.13 6.56 0.55 -1.45 116.57 124.13 1wa8 h LYS 25 Ca 0.25 -0.28 0.09 0.00 -1.06 0.00 0.00 60.65 59.65 1wa8 h LYS 25 Cb 0.16 -0.04 -0.08 0.00 -0.57 0.00 0.00 32.23 31.70 1wa8 h LYS 25 CO -0.17 0.87 -0.04 1.15 -2.06 0.00 0.00 179.45 179.20 1wa8 h THR 26 N 0.51 0.59 -0.58 -0.16 2.02 0.29 0.39 112.91 115.96 1wa8 h THR 26 Ca 0.09 -0.02 -0.09 0.00 0.77 0.00 0.00 66.41 67.16 1wa8 h THR 26 Cb 0.62 0.51 -0.02 0.00 -1.74 0.00 0.00 68.15 67.51 1wa8 h THR 26 CO 0.04 0.01 0.02 1.56 0.37 0.00 0.00 175.52 177.52 1wa8 h GLN 27 N 0.07 1.00 0.69 6.66 1.08 -0.91 -0.78 115.11 122.92 1wa8 h GLN 27 Ca 0.24 -0.29 -0.03 0.00 -1.45 0.00 0.00 58.65 57.11 1wa8 h GLN 27 Cb 0.36 -0.10 -0.00 0.00 -0.05 0.00 0.00 27.48 27.69 1wa8 h GLN 27 CO -0.43 0.97 -0.39 0.82 -0.95 0.00 0.00 178.83 178.85 1wa8 h ILE 28 N 0.92 0.21 -0.93 2.54 2.04 0.07 -0.66 117.51 121.70 1wa8 h ILE 28 Ca 0.17 0.00 0.12 0.00 1.00 0.00 0.00 64.86 66.15 1wa8 h ILE 28 Cb 0.51 0.21 -0.08 0.00 -0.74 0.00 0.00 36.82 36.72 1wa8 h ILE 28 CO 0.02 0.00 0.56 0.44 0.00 0.00 0.00 178.15 179.17 1wa8 h ASP 29 N -1.00 0.80 -0.70 1.72 3.32 -0.24 0.28 116.42 120.59 1wa8 h ASP 29 Ca -0.09 0.06 0.09 0.00 0.02 0.00 0.00 57.03 57.11 1wa8 h ASP 29 Cb 0.79 -0.10 -0.07 0.00 0.22 0.00 0.00 39.33 40.18 1wa8 h ASP 29 CO 0.11 0.42 0.35 1.56 -1.72 0.00 0.00 179.24 179.96 1wa8 h GLN 30 N 0.88 0.58 0.18 3.56 7.50 -0.61 0.24 115.11 127.44 1wa8 h GLN 30 Ca 0.47 -0.04 -0.01 0.00 0.50 0.00 0.00 58.65 59.57 1wa8 h GLN 30 Cb 0.49 -0.13 0.00 0.00 0.05 0.00 0.00 27.48 27.89 1wa8 h GLN 30 CO -0.28 0.39 -0.08 0.28 -1.50 0.00 0.00 178.83 177.63 1wa8 h VAL 31 N 0.60 0.90 -0.92 -0.54 2.07 0.56 0.24 116.25 119.16 1wa8 h VAL 31 Ca 0.34 -0.98 0.25 0.00 0.82 0.00 0.00 66.70 67.13 1wa8 h VAL 31 Cb 0.35 1.44 -0.14 0.00 -1.52 0.00 0.00 31.29 31.42 1wa8 h VAL 31 CO -0.26 0.20 0.39 -0.33 0.02 0.00 0.00 177.57 177.59 1wa8 h GLU 32 N -0.77 0.32 0.15 1.57 5.08 -0.14 2.05 114.58 122.85 1wa8 h GLU 32 Ca -0.02 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.31 1wa8 h GLU 32 Cb 0.52 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.70 1wa8 h GLU 32 CO 0.04 0.21 -0.07 0.77 -1.00 0.00 0.00 179.01 178.96 1wa8 h SER 33 N 0.33 -0.18 -0.49 1.42 0.02 -0.49 -3.06 113.55 111.10 1wa8 h SER 33 Ca 0.60 -0.33 0.09 0.00 -0.84 0.00 0.00 61.79 61.30 1wa8 h SER 33 Cb 1.22 0.05 -0.07 0.00 0.14 0.00 0.00 62.40 63.73 1wa8 h SER 33 CO -0.59 0.40 0.07 0.74 -1.14 0.00 0.00 176.83 176.32 1wa8 h THR 34 N -0.92 0.70 -0.84 -2.27 2.02 0.71 0.27 112.91 112.58 1wa8 h THR 34 Ca -0.02 -0.07 0.22 0.00 0.77 0.00 0.00 66.41 67.31 1wa8 h THR 34 Cb 0.50 0.48 -0.05 0.00 -1.74 0.00 0.00 68.15 67.34 1wa8 h THR 34 CO 0.03 0.04 0.58 0.00 0.37 0.00 0.00 175.52 176.54 1wa8 h ALA 35 N 1.39 2.51 -0.75 6.16 0.00 0.32 -0.30 119.26 128.59 1wa8 h ALA 35 Ca 0.25 -0.01 0.17 0.00 0.00 0.00 0.00 54.91 55.32 1wa8 h ALA 35 Cb 0.34 0.02 -0.13 0.00 0.00 0.00 0.00 17.79 18.02 1wa8 h ALA 35 CO -0.34 -0.77 -0.03 0.78 0.00 0.00 0.00 179.25 178.89 1wa8 h GLY 36 N 0.18 0.79 1.84 0.00 0.00 -0.35 1.00 103.07 106.52 1wa8 h GLY 36 Ca 0.42 0.14 -0.06 0.00 0.00 0.00 0.00 47.33 47.82 1wa8 h GLY 36 CO -0.08 -0.29 -0.22 1.76 0.00 0.00 0.00 176.54 177.71 1wa8 h SER 37 N 0.08 0.19 0.20 0.19 0.02 -1.13 0.33 113.55 113.43 1wa8 h SER 37 Ca 0.40 -0.05 -0.01 0.00 -0.84 0.00 0.00 61.79 61.29 1wa8 h SER 37 Cb 0.70 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 63.19 1wa8 h SER 37 CO -0.69 0.42 -0.09 -0.07 -1.14 0.00 0.00 176.83 175.26 1wa8 h LEU 38 N 0.18 -0.22 -2.05 5.07 -0.00 0.80 -2.53 115.31 116.56 1wa8 h LEU 38 Ca 0.03 0.01 0.10 0.00 -0.00 0.00 0.00 57.88 58.02 1wa8 h LEU 38 Cb 0.49 0.06 -0.01 0.00 -0.00 0.00 0.00 40.66 41.19 1wa8 h LEU 38 CO 0.03 -0.08 0.27 1.56 -0.00 0.00 0.00 178.44 180.22 1wa8 h GLN 39 N -0.42 0.00 0.00 1.13 1.08 -0.23 0.72 115.11 117.40 1wa8 h GLN 39 Ca -0.03 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.17 1wa8 h GLN 39 Cb 0.20 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.63 1wa8 h GLN 39 CO 0.04 0.00 0.00 0.41 -0.95 0.00 0.00 178.83 178.33 1wa8 n GLY 40 N -1.56 -0.99 3.34 3.46 0.00 0.12 -4.61 105.19 104.94 1wa8 n GLY 40 Ca 0.05 -0.14 -0.04 0.00 0.00 0.00 0.00 46.02 45.89 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 0.45 0.14 1.61 -0.44 0.25 -4.98 119.66 114.69 1wa8 s GLN 41 Ca 0.33 1.11 -0.25 0.00 -2.50 0.00 0.00 55.36 54.05 1wa8 s GLN 41 Cb 0.15 0.45 0.06 0.00 -1.64 0.00 0.00 33.01 32.03 1wa8 s GLN 41 CO 0.25 -0.33 0.90 -1.58 0.50 0.00 0.00 175.29 175.03 1wa8 s TRP 42 N 2.74 -0.20 -0.24 1.67 0.52 -1.26 -4.66 118.94 117.51 1wa8 s TRP 42 Ca 0.02 -0.09 -0.08 0.00 0.02 0.00 0.00 56.10 55.96 1wa8 s TRP 42 Cb -0.13 0.63 -0.17 0.00 -1.15 0.00 0.00 33.47 32.65 1wa8 s TRP 42 CO -0.16 -0.83 -0.12 0.54 0.02 0.00 0.00 176.95 176.39 1wa8 n ARG 43 N -0.42 0.63 0.00 4.98 1.74 -1.26 -4.93 116.66 117.40 1wa8 n ARG 43 Ca -0.07 0.27 0.00 0.00 -0.77 0.00 0.00 57.85 57.28 1wa8 n ARG 43 Cb 0.61 -1.57 0.00 0.00 -1.02 0.00 0.00 32.46 30.48 1wa8 n ARG 43 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1wa8 n GLY 44 N 1.75 -1.72 0.32 -0.13 0.00 -1.26 -4.94 105.19 99.20 1wa8 n GLY 44 Ca -0.45 0.75 -0.08 0.00 0.00 0.00 0.00 46.02 46.24 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 2.00 -0.21 -0.57 4.61 0.00 -1.99 0.93 119.26 124.04 1wa8 h ALA 45 Ca 0.00 0.08 0.16 0.00 0.00 0.00 0.00 54.91 55.15 1wa8 h ALA 45 Cb 0.00 0.63 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 1wa8 h ALA 45 CO 0.00 -0.73 0.58 0.00 0.00 0.00 0.00 179.25 179.10 1wa8 h ALA 46 N 0.70 2.33 0.07 0.00 0.00 -1.97 0.48 119.26 120.87 1wa8 h ALA 46 Ca 0.15 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 1wa8 h ALA 46 Cb 0.52 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1wa8 h ALA 46 CO -0.46 -0.87 -0.03 0.78 0.00 0.00 0.00 179.25 178.67 1wa8 h GLY 47 N 0.00 -0.10 1.01 0.00 0.00 0.49 -1.07 103.07 103.39 1wa8 h GLY 47 Ca 0.27 0.04 0.14 0.00 0.00 0.00 0.00 47.33 47.77 1wa8 h GLY 47 CO -0.00 -0.04 0.36 -0.91 0.00 0.00 0.00 176.54 175.96 1wa8 h THR 48 N -0.22 0.68 0.15 4.70 1.35 -0.62 1.82 112.91 120.77 1wa8 h THR 48 Ca -0.01 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.84 1wa8 h THR 48 Cb 0.07 0.74 0.00 0.00 -1.73 0.00 0.00 68.15 67.23 1wa8 h THR 48 CO 0.02 0.00 -0.07 0.00 -0.25 0.00 0.00 175.52 175.22 1wa8 h ALA 49 N 1.72 -0.19 0.30 6.62 0.00 -0.13 -0.85 119.26 126.73 1wa8 h ALA 49 Ca 0.23 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 49 Cb 0.95 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.82 1wa8 h ALA 49 CO -0.00 -0.37 -0.14 0.00 0.00 0.00 0.00 179.25 178.73 1wa8 h ALA 50 N 0.06 -0.40 -0.90 0.00 0.00 0.20 -0.65 119.26 117.57 1wa8 h ALA 50 Ca -0.02 -0.18 0.25 0.00 0.00 0.00 0.00 54.91 54.96 1wa8 h ALA 50 Cb 0.50 0.15 -0.14 0.00 0.00 0.00 0.00 17.79 18.30 1wa8 h ALA 50 CO 0.03 -0.43 0.30 0.37 0.00 0.00 0.00 179.25 179.52 1wa8 h GLN 51 N -0.98 0.24 0.12 0.00 -0.00 0.26 0.57 115.11 115.32 1wa8 h GLN 51 Ca -0.04 -0.01 -0.01 0.00 -0.00 0.00 0.00 58.65 58.59 1wa8 h GLN 51 Cb 0.48 -0.05 0.00 0.00 0.00 0.00 0.00 27.48 27.91 1wa8 h GLN 51 CO 0.07 0.16 -0.06 0.00 0.00 0.00 0.00 178.83 179.00 1wa8 h ALA 52 N 1.79 -0.16 -0.56 3.38 0.00 -1.16 -0.22 119.26 122.32 1wa8 h ALA 52 Ca 0.58 -0.18 0.16 0.00 0.00 0.00 0.00 54.91 55.48 1wa8 h ALA 52 Cb 1.20 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 19.03 1wa8 h ALA 52 CO -0.64 -0.41 0.47 0.00 0.00 0.00 0.00 179.25 178.67 1wa8 h ALA 53 N 0.30 2.41 0.13 0.00 0.00 0.93 0.67 119.26 123.69 1wa8 h ALA 53 Ca -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1wa8 h ALA 53 Cb 0.42 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1wa8 h ALA 53 CO 0.03 -0.76 -0.06 0.28 0.00 0.00 0.00 179.25 178.74 1wa8 h VAL 54 N 0.00 0.68 -0.56 0.00 2.07 0.41 -1.44 116.25 117.41 1wa8 h VAL 54 Ca 0.27 -1.23 0.11 0.00 0.82 0.00 0.00 66.70 66.66 1wa8 h VAL 54 Cb 1.20 1.21 -0.11 0.00 -1.52 0.00 0.00 31.29 32.07 1wa8 h VAL 54 CO -0.00 0.20 -0.22 0.58 0.02 0.00 0.00 177.57 178.15 1wa8 h VAL 55 N -0.96 0.32 0.07 2.57 2.07 0.42 1.64 116.25 122.38 1wa8 h VAL 55 Ca -0.02 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.50 1wa8 h VAL 55 Cb 0.46 0.32 -0.01 0.00 -1.52 0.00 0.00 31.29 30.54 1wa8 h VAL 55 CO 0.03 0.00 -0.06 0.03 0.02 0.00 0.00 177.57 177.59 1wa8 h ARG 56 N -0.08 -0.14 -0.71 1.57 3.08 -1.03 -0.52 114.38 116.54 1wa8 h ARG 56 Ca 0.26 0.01 0.03 0.00 0.07 0.00 0.00 59.98 60.34 1wa8 h ARG 56 Cb 0.48 0.03 -0.04 0.00 0.08 0.00 0.00 29.97 30.52 1wa8 h ARG 56 CO -0.61 -0.09 0.45 0.35 -1.07 0.00 0.00 179.97 179.00 1wa8 h PHE 57 N -0.14 0.85 0.48 3.04 3.57 0.08 0.11 116.94 124.93 1wa8 h PHE 57 Ca 0.00 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.51 1wa8 h PHE 57 Cb 0.13 -0.28 -0.01 0.00 2.79 0.00 0.00 35.95 38.58 1wa8 h PHE 57 CO -0.10 0.49 -0.37 1.96 -2.23 0.00 0.00 178.31 178.07 1wa8 h GLN 58 N 0.89 -0.80 -0.10 1.11 4.20 0.27 0.57 115.11 121.24 1wa8 h GLN 58 Ca 0.28 0.05 0.03 0.00 0.06 0.00 0.00 58.65 59.08 1wa8 h GLN 58 Cb 0.00 0.18 -0.00 0.00 0.30 0.00 0.00 27.48 27.96 1wa8 h GLN 58 CO -0.10 -0.54 0.10 0.93 -0.67 0.00 0.00 178.83 178.55 1wa8 h GLU 59 N -0.84 0.00 0.00 1.46 4.39 -0.88 0.24 114.58 118.96 1wa8 h GLU 59 Ca -0.05 0.00 -0.18 0.00 0.34 0.00 0.00 59.36 59.47 1wa8 h GLU 59 Cb 0.71 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.33 1wa8 h GLU 59 CO 0.01 0.00 -0.84 0.00 -1.16 0.00 0.00 179.01 177.02 1wa8 h ALA 60 N 1.90 0.51 0.36 3.43 0.00 0.18 -3.20 119.26 122.44 1wa8 h ALA 60 Ca 0.05 -0.76 -0.01 0.00 0.00 0.00 0.00 54.91 54.19 1wa8 h ALA 60 Cb 0.24 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1wa8 h ALA 60 CO -0.00 1.05 -0.25 0.00 0.00 0.00 0.00 179.25 180.05 1wa8 h ALA 61 N 1.16 -0.59 -0.63 0.00 0.00 0.36 0.36 119.26 119.91 1wa8 h ALA 61 Ca -0.01 -0.11 0.12 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 61 Cb 1.58 0.33 -0.09 0.00 0.00 0.00 0.00 17.79 19.61 1wa8 h ALA 61 CO 0.11 -0.85 0.16 -2.95 0.00 0.00 0.00 179.25 175.72 1wa8 h ASN 62 N -0.60 0.06 -0.88 0.00 -0.00 -1.58 0.75 115.58 113.33 1wa8 h ASN 62 Ca -0.03 0.11 0.08 0.00 -0.00 0.00 0.00 56.30 56.46 1wa8 h ASN 62 Cb 0.51 0.14 -0.06 0.00 -0.00 0.00 0.00 38.32 38.91 1wa8 h ASN 62 CO 0.01 0.03 0.57 0.11 -0.00 0.00 0.00 177.43 178.15 1wa8 h LYS 63 N 0.30 0.91 -0.05 4.14 1.57 -1.41 0.54 116.57 122.56 1wa8 h LYS 63 Ca 0.33 -0.05 -0.18 0.00 -1.87 0.00 0.00 60.65 58.88 1wa8 h LYS 63 Cb 0.50 -0.20 -0.01 0.00 0.08 0.00 0.00 32.23 32.59 1wa8 h LYS 63 CO -0.40 0.60 -0.75 1.96 -0.57 0.00 0.00 179.45 180.29 1wa8 h GLN 64 N 0.94 0.33 -0.42 3.15 1.08 0.19 -1.49 115.11 118.88 1wa8 h GLN 64 Ca 0.39 -0.28 -0.14 0.00 -1.45 0.00 0.00 58.65 57.17 1wa8 h GLN 64 Cb 0.30 0.06 -0.01 0.00 -0.05 0.00 0.00 27.48 27.79 1wa8 h GLN 64 CO -0.16 0.93 -0.30 0.87 -0.95 0.00 0.00 178.83 179.23 1wa8 h LYS 65 N 0.22 0.94 0.15 1.46 6.56 0.22 0.25 116.57 126.37 1wa8 h LYS 65 Ca -0.03 -0.45 -0.01 0.00 -1.06 0.00 0.00 60.65 59.10 1wa8 h LYS 65 Cb 1.32 -0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.98 1wa8 h LYS 65 CO 0.12 1.12 -0.07 0.37 -2.06 0.00 0.00 179.45 178.92 1wa8 h GLN 66 N 0.77 -0.20 0.00 3.15 5.75 0.04 0.72 115.11 125.35 1wa8 h GLN 66 Ca 0.08 0.01 -0.03 0.00 -0.15 0.00 0.00 58.65 58.56 1wa8 h GLN 66 Cb 0.89 0.05 -0.00 0.00 1.07 0.00 0.00 27.48 29.48 1wa8 h GLN 66 CO 0.08 0.11 -0.16 1.49 -2.65 0.00 0.00 178.83 177.70 1wa8 h GLU 67 N -0.52 0.00 -0.08 1.69 4.22 -1.27 0.76 114.58 119.38 1wa8 h GLU 67 Ca -0.02 0.00 -0.09 0.00 0.08 0.00 0.00 59.36 59.33 1wa8 h GLU 67 Cb 0.40 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.65 1wa8 h GLU 67 CO 0.03 0.16 -0.31 -0.07 -2.18 0.00 0.00 179.01 176.65 1wa8 h LEU 68 N 0.00 0.42 -0.04 1.64 3.38 -0.26 -2.29 115.31 118.16 1wa8 h LEU 68 Ca -0.00 -0.63 -0.04 0.00 0.09 0.00 0.00 57.88 57.30 1wa8 h LEU 68 Cb 0.40 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.03 1wa8 h LEU 68 CO 0.02 0.97 -0.15 -0.78 0.09 0.00 0.00 178.44 178.60 1wa8 h ASP 69 N -0.12 0.20 -0.85 -0.43 1.82 -0.41 0.12 116.42 116.76 1wa8 h ASP 69 Ca -0.02 -0.64 0.20 0.00 -0.39 0.00 0.00 57.03 56.18 1wa8 h ASP 69 Cb 0.95 -0.06 -0.12 0.00 0.68 0.00 0.00 39.33 40.78 1wa8 h ASP 69 CO 0.07 0.80 0.34 1.05 -1.61 0.00 0.00 179.24 179.89 1wa8 h GLU 70 N -0.40 0.38 0.05 0.28 4.11 0.44 2.37 114.58 121.82 1wa8 h GLU 70 Ca -0.01 -0.02 -0.00 0.00 0.07 0.00 0.00 59.36 59.40 1wa8 h GLU 70 Cb 0.79 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.96 1wa8 h GLU 70 CO 0.03 0.25 -0.03 0.82 0.07 0.00 0.00 179.01 180.16 1wa8 h ILE 71 N 0.39 1.24 0.00 -1.06 2.04 -1.40 0.36 117.51 119.09 1wa8 h ILE 71 Ca 0.51 -1.58 0.00 0.00 1.00 0.00 0.00 64.86 64.80 1wa8 h ILE 71 Cb 0.92 2.20 0.00 0.00 -0.74 0.00 0.00 36.82 39.20 1wa8 h ILE 71 CO -0.50 0.36 0.04 0.77 0.00 0.00 0.00 178.15 178.82 1wa8 h SER 72 N -0.85 0.00 0.32 1.72 4.64 0.27 0.36 113.55 120.01 1wa8 h SER 72 Ca -0.01 0.00 -0.32 0.00 -0.47 0.00 0.00 61.79 60.99 1wa8 h SER 72 Cb 0.65 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.69 1wa8 h SER 72 CO 0.01 0.00 -1.91 0.41 -0.87 0.00 0.00 176.83 174.47 1wa8 n THR 73 N -2.89 1.60 -0.06 2.95 -1.04 0.79 -3.80 114.28 111.83 1wa8 n THR 73 Ca -0.03 -0.77 -0.09 0.00 -2.04 0.00 0.00 64.05 61.12 1wa8 n THR 73 Cb 0.10 -1.09 -0.03 0.00 -1.82 0.00 0.00 70.33 67.49 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 -1.09 -0.51 8.00 2.35 0.13 0.20 115.58 124.68 1wa8 h ASN 74 Ca -0.37 0.17 0.04 0.00 -0.55 0.00 0.00 56.30 55.59 1wa8 h ASN 74 Cb 2.05 0.49 -0.04 0.00 0.05 0.00 0.00 38.32 40.87 1wa8 h ASN 74 CO 0.06 -0.35 0.28 0.40 -1.65 0.00 0.00 177.43 176.17 1wa8 h ILE 75 N -0.33 0.99 -0.87 2.81 5.03 -1.72 0.98 117.51 124.41 1wa8 h ILE 75 Ca 0.13 -0.19 0.17 0.00 -0.12 0.00 0.00 64.86 64.85 1wa8 h ILE 75 Cb 0.55 0.40 -0.10 0.00 -3.03 0.00 0.00 36.82 34.64 1wa8 h ILE 75 CO -0.46 0.10 0.43 0.03 -0.68 0.00 0.00 178.15 177.57 1wa8 h ARG 76 N 0.54 0.55 0.00 2.37 3.08 -1.11 0.75 114.38 120.56 1wa8 h ARG 76 Ca 0.22 -0.03 0.00 0.00 0.07 0.00 0.00 59.98 60.23 1wa8 h ARG 76 Cb 0.09 -0.12 0.00 0.00 0.08 0.00 0.00 29.97 30.02 1wa8 h ARG 76 CO -0.13 0.37 0.00 1.96 -1.07 0.00 0.00 179.97 181.09 1wa8 h GLN 77 N 0.57 0.00 0.00 0.04 1.08 0.42 -3.01 115.11 114.21 1wa8 h GLN 77 Ca 0.49 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.69 1wa8 h GLN 77 Cb 0.77 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.20 1wa8 h GLN 77 CO -0.41 0.00 -0.03 0.00 -0.95 0.00 0.00 178.83 177.45 1wa8 h ALA 78 N 2.21 1.14 0.00 3.87 0.00 0.30 -3.44 119.26 123.33 1wa8 h ALA 78 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1wa8 h ALA 78 Cb 0.80 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.59 1wa8 h ALA 78 CO 0.00 0.03 0.00 0.41 0.00 0.00 0.00 179.25 179.69 1wa8 n GLY 79 N -0.83 1.66 3.39 0.00 0.00 -1.12 -4.87 105.19 103.42 1wa8 n GLY 79 Ca -0.02 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.54 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 5.17 0.00 1.61 1.01 -1.19 -4.59 120.40 120.41 1wa8 s VAL 80 Ca 0.00 -2.02 0.00 0.00 0.00 0.00 0.00 61.98 59.96 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 0.50 0.00 0.00 0.00 0.00 175.10 174.33 1wa8 n GLN 81 N 5.26 0.02 -3.18 2.72 -0.00 -1.26 -4.57 117.38 116.37 1wa8 n GLN 81 Ca 0.19 -0.50 -0.15 0.00 -0.00 0.00 0.00 57.00 56.54 1wa8 n GLN 81 Cb 0.48 -0.50 -0.05 0.00 -0.00 0.00 0.00 30.24 30.16 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 -0.01 -0.39 0.26 2.61 1.13 -1.26 -4.94 117.35 114.75 1wa8 s TYR 82 Ca 0.00 -1.12 0.00 0.00 -1.41 0.00 0.00 57.07 54.54 1wa8 s TYR 82 Cb 0.00 -0.28 0.00 0.00 -1.10 0.00 0.00 41.96 40.58 1wa8 s TYR 82 CO 0.00 -1.04 0.00 0.45 -2.51 0.00 0.00 175.55 172.45 1wa8 n SER 83 N 3.44 -0.63 -0.98 -0.18 2.88 -1.26 -4.73 113.62 112.16 1wa8 n SER 83 Ca 0.19 0.46 0.03 0.00 -1.33 0.00 0.00 58.87 58.22 1wa8 n SER 83 Cb 0.50 0.77 0.17 0.00 -0.75 0.00 0.00 64.21 64.90 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 -3.30 2.47 -0.96 -1.46 0.63 -1.26 -4.58 116.66 108.20 1wa8 n ARG 84 Ca 0.00 -1.31 -0.25 0.00 -0.92 0.00 0.00 57.85 55.37 1wa8 n ARG 84 Cb 0.00 -1.70 -0.05 0.00 0.45 0.00 0.00 32.46 31.16 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 0.31 5.92 -1.00 5.13 0.00 -1.26 -4.52 120.51 125.08 1wa8 n ALA 85 Ca 0.12 -2.43 -0.23 0.00 0.00 0.00 0.00 53.44 50.90 1wa8 n ALA 85 Cb 0.57 -2.97 0.06 0.00 0.00 0.00 0.00 19.45 17.11 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 3.57 6.59 -0.30 0.00 4.64 -1.26 -4.65 116.55 125.14 1wa8 n ASP 86 Ca 0.55 -3.31 0.26 0.00 -1.38 0.00 0.00 54.79 50.91 1wa8 n ASP 86 Cb 0.31 -1.00 0.47 0.00 -1.04 0.00 0.00 41.12 39.87 1wa8 n ASP 86 CO 0.00 0.00 0.00 1.21 -0.82 0.00 0.00 177.20 177.59 1wa8 n GLU 87 N -0.17 -0.06 -0.05 -0.67 2.13 -1.26 0.21 120.64 120.77 1wa8 n GLU 87 Ca 0.42 1.28 -0.09 0.00 0.66 0.00 0.00 57.16 59.43 1wa8 n GLU 87 Cb 0.68 -2.24 -0.02 0.00 0.27 0.00 0.00 31.44 30.12 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 0.00 0.22 -0.94 5.31 4.57 -1.87 -0.83 114.58 121.05 1wa8 h GLU 88 Ca 0.72 -0.01 -0.11 0.00 -1.18 0.00 0.00 59.36 58.78 1wa8 h GLU 88 Cb 1.84 -0.05 -0.06 0.00 -0.16 0.00 0.00 28.75 30.32 1wa8 h GLU 88 CO -0.74 0.15 0.14 0.94 -1.18 0.00 0.00 179.01 178.31 1wa8 n GLN 89 N -5.00 1.83 0.00 1.92 7.27 0.57 -4.06 117.38 119.91 1wa8 n GLN 89 Ca -0.02 -1.09 0.00 0.00 0.07 0.00 0.00 57.00 55.96 1wa8 n GLN 89 Cb 0.06 -1.56 0.00 0.00 2.41 0.00 0.00 30.24 31.15 1wa8 n GLN 89 CO 0.00 0.00 0.00 1.04 0.07 0.00 0.00 177.06 178.17 1wa8 n GLN 90 N 0.04 0.00 0.00 3.69 6.02 -0.32 -4.60 117.38 122.21 1wa8 n GLN 90 Ca 0.17 0.53 0.00 0.00 -0.01 0.00 0.00 57.00 57.68 1wa8 n GLN 90 Cb 0.78 -0.99 0.00 0.00 1.02 0.00 0.00 30.24 31.05 1wa8 n GLN 90 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 177.06 177.09 1wa8 n GLN 91 N -1.22 0.00 -0.02 -1.09 3.00 -1.26 -4.92 117.38 111.86 1wa8 n GLN 91 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1wa8 n GLN 91 Cb 0.00 0.00 0.01 0.00 0.00 0.00 0.00 30.24 30.25 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 -1.97 1.58 -0.94 -1.58 0.00 -1.26 -4.88 120.51 111.46 1wa8 n ALA 92 Ca 0.00 -0.85 -0.26 0.00 0.00 0.00 0.00 53.44 52.33 1wa8 n ALA 92 Cb 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 19.45 19.38 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 -0.30 6.17 0.00 0.00 7.94 -1.26 -3.67 117.00 125.87 1wa8 n LEU 93 Ca 0.01 -3.36 0.00 0.00 -1.11 0.00 0.00 56.01 51.54 1wa8 n LEU 93 Cb 0.39 -1.26 0.00 0.00 0.53 0.00 0.00 43.42 43.08 1wa8 n LEU 93 CO 0.00 1.22 0.00 -0.24 -1.11 0.00 0.00 177.39 177.26 1wa8 n SER 94 N 3.75 0.00 -0.09 1.96 2.88 -1.26 -3.94 113.62 116.91 1wa8 n SER 94 Ca 0.55 0.00 -0.18 0.00 -1.33 0.00 0.00 58.87 57.90 1wa8 n SER 94 Cb 0.25 0.00 -0.12 0.00 -0.75 0.00 0.00 64.21 63.59 1wa8 n SER 94 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1wa8 h SER 95 N 0.00 0.00 -0.56 -3.46 0.87 -1.97 -3.34 113.55 105.08 1wa8 h SER 95 Ca 0.00 -0.65 -0.22 0.00 -1.23 0.00 0.00 61.79 59.69 1wa8 h SER 95 Cb 0.00 0.00 -0.13 0.00 -0.44 0.00 0.00 62.40 61.83 1wa8 h SER 95 CO 0.00 1.29 0.28 1.67 -0.53 0.00 0.00 176.83 179.55 1wa8 n GLN 96 N -4.50 2.48 -1.44 2.24 7.27 -1.24 -4.94 117.38 117.24 1wa8 n GLN 96 Ca -0.24 -2.04 -0.47 0.00 0.07 0.00 0.00 57.00 54.32 1wa8 n GLN 96 Cb 0.59 -1.87 -0.11 0.00 2.41 0.00 0.00 30.24 31.27 1wa8 n GLN 96 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1wa8 n MET 97 N -0.23 0.41 0.00 3.69 0.00 -1.25 -4.52 117.12 115.23 1wa8 n MET 97 Ca 0.32 0.07 0.00 0.00 0.00 0.00 0.00 57.70 58.09 1wa8 n MET 97 Cb 1.14 -2.02 0.00 0.00 0.00 0.00 0.00 33.22 32.34 1wa8 n MET 97 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 1wa8 n GLY 98 N 6.67 0.98 0.05 3.17 0.00 -1.26 -4.97 105.19 109.83 1wa8 n GLY 98 Ca 0.53 0.39 0.16 0.00 0.00 0.00 0.00 46.02 47.10 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65