#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 0.50 -2.97 0.00 1.02 -1.26 -4.70 120.64 113.24 1wa8 n GLU 2 Ca 0.00 0.47 -0.24 0.00 -0.02 0.00 0.00 57.16 57.36 1wa8 n GLU 2 Cb 0.00 -1.65 -0.03 0.00 -0.02 0.00 0.00 31.44 29.74 1wa8 n GLU 2 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wa8 n MET 3 N -4.52 2.62 -0.04 3.49 0.00 -1.26 -4.66 117.12 112.75 1wa8 n MET 3 Ca -0.18 -4.43 -0.22 0.00 0.00 0.00 0.00 57.70 52.87 1wa8 n MET 3 Cb 0.46 -2.08 -0.13 0.00 0.00 0.00 0.00 33.22 31.47 1wa8 n MET 3 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 175.97 176.33 1wa8 n LYS 4 N -0.12 0.69 0.00 3.17 2.85 -1.26 -4.51 118.16 118.97 1wa8 n LYS 4 Ca 0.29 0.38 0.00 0.00 -1.05 0.00 0.00 58.31 57.93 1wa8 n LYS 4 Cb 0.49 -1.72 -0.00 0.00 -0.65 0.00 0.00 35.03 33.15 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 -3.84 0.00 -1.46 0.58 5.66 -1.26 -4.72 114.28 109.23 1wa8 n THR 5 Ca -0.33 -0.49 -0.57 0.00 -3.05 0.00 0.00 64.05 59.61 1wa8 n THR 5 Cb 0.91 1.01 -0.08 0.00 -1.55 0.00 0.00 70.33 70.62 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 -0.56 -0.01 -0.18 1.09 8.00 -1.26 -4.27 116.55 119.35 1wa8 n ASP 6 Ca 0.00 1.13 0.29 0.00 0.71 0.00 0.00 54.79 56.93 1wa8 n ASP 6 Cb 0.02 -0.90 0.66 0.00 -0.02 0.00 0.00 41.12 40.88 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1wa8 h ALA 7 N 2.91 2.79 -0.14 2.24 0.00 -1.96 1.15 119.26 126.25 1wa8 h ALA 7 Ca -0.50 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.35 1wa8 h ALA 7 Cb 1.39 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 19.25 1wa8 h ALA 7 CO 0.63 -1.35 -0.04 0.00 0.00 0.00 0.00 179.25 178.50 1wa8 h ALA 8 N 1.14 0.19 -0.02 0.00 0.00 -1.91 0.28 119.26 118.94 1wa8 h ALA 8 Ca 0.44 -0.24 -0.01 0.00 0.00 0.00 0.00 54.91 55.11 1wa8 h ALA 8 Cb 2.17 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 19.91 1wa8 h ALA 8 CO -0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 179.25 179.16 1wa8 h THR 9 N -0.05 1.41 -0.96 0.00 1.03 0.87 -0.31 112.91 114.90 1wa8 h THR 9 Ca 0.03 -1.24 0.06 0.00 -0.01 0.00 0.00 66.41 65.26 1wa8 h THR 9 Cb 0.47 2.20 -0.06 0.00 -1.07 0.00 0.00 68.15 69.68 1wa8 h THR 9 CO 0.01 0.33 0.61 -0.07 -0.01 0.00 0.00 175.52 176.39 1wa8 h LEU 10 N -0.44 0.98 -1.04 0.00 3.38 -0.61 0.44 115.31 118.01 1wa8 h LEU 10 Ca 0.00 0.01 -0.10 0.00 0.09 0.00 0.00 57.88 57.88 1wa8 h LEU 10 Cb 0.55 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.09 1wa8 h LEU 10 CO 0.01 0.63 -0.43 0.00 0.09 0.00 0.00 178.44 178.73 1wa8 h ALA 11 N 1.43 1.20 -0.00 1.53 0.00 -0.38 2.55 119.26 125.59 1wa8 h ALA 11 Ca 0.41 -0.41 -0.16 0.00 0.00 0.00 0.00 54.91 54.76 1wa8 h ALA 11 Cb 0.15 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1wa8 h ALA 11 CO -0.17 0.57 -0.74 0.37 0.00 0.00 0.00 179.25 179.28 1wa8 h GLN 12 N 0.08 0.00 0.03 0.00 -0.00 0.10 -2.19 115.11 113.13 1wa8 h GLN 12 Ca 0.00 -0.00 -0.33 0.00 -0.00 0.00 0.00 58.65 58.32 1wa8 h GLN 12 Cb 0.80 0.00 -0.04 0.00 0.00 0.00 0.00 27.48 28.24 1wa8 h GLN 12 CO 0.06 0.74 -1.80 0.39 0.00 0.00 0.00 178.83 178.22 1wa8 n GLU 13 N -3.66 0.62 -0.11 1.69 -0.58 0.13 -3.91 120.64 114.82 1wa8 n GLU 13 Ca -0.01 0.40 -0.05 0.00 -0.42 0.00 0.00 57.16 57.09 1wa8 n GLU 13 Cb 0.72 -1.67 0.02 0.00 -0.57 0.00 0.00 31.44 29.94 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 -0.42 0.35 -0.66 0.62 0.00 0.43 0.44 119.26 120.02 1wa8 h ALA 14 Ca -0.46 0.11 0.16 0.00 0.00 0.00 0.00 54.91 54.72 1wa8 h ALA 14 Cb 1.59 0.19 -0.04 0.00 0.00 0.00 0.00 17.79 19.54 1wa8 h ALA 14 CO -0.18 -0.40 0.46 0.78 0.00 0.00 0.00 179.25 179.91 1wa8 h GLY 15 N 0.10 0.33 1.72 0.00 0.00 -1.54 0.52 103.07 104.20 1wa8 h GLY 15 Ca 0.19 -0.08 -0.16 0.00 0.00 0.00 0.00 47.33 47.27 1wa8 h GLY 15 CO -0.32 0.03 -0.91 -0.57 0.00 0.00 0.00 176.54 174.76 1wa8 h ASN 16 N 0.19 0.00 0.19 0.19 -1.24 -0.84 -3.35 115.58 110.72 1wa8 h ASN 16 Ca 0.32 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 57.32 1wa8 h ASN 16 Cb 0.98 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.04 1wa8 h ASN 16 CO -0.06 0.69 -0.09 0.15 -1.29 0.00 0.00 177.43 176.84 1wa8 h PHE 17 N 0.00 -0.23 -1.40 0.67 3.57 0.41 -3.19 116.94 116.76 1wa8 h PHE 17 Ca -0.06 -0.01 0.47 0.00 3.53 0.00 0.00 57.97 61.91 1wa8 h PHE 17 Cb 1.58 0.08 -0.13 0.00 2.79 0.00 0.00 35.95 40.27 1wa8 h PHE 17 CO 0.00 0.17 0.92 0.39 -2.23 0.00 0.00 178.31 177.56 1wa8 n GLU 18 N -4.94 -0.03 -0.13 1.11 1.02 0.95 0.31 120.64 118.93 1wa8 n GLU 18 Ca -0.07 1.18 -0.12 0.00 -0.02 0.00 0.00 57.16 58.13 1wa8 n GLU 18 Cb 0.25 -2.37 -0.02 0.00 -0.02 0.00 0.00 31.44 29.28 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 0.81 -0.24 3.49 2.43 -1.68 0.77 114.38 119.96 1wa8 h ARG 19 Ca 0.85 -0.33 -0.03 0.00 -0.81 0.00 0.00 59.98 59.66 1wa8 h ARG 19 Cb 2.85 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 32.36 1wa8 h ARG 19 CO -0.39 0.96 0.02 0.82 -1.51 0.00 0.00 179.97 179.87 1wa8 h ILE 20 N 0.61 1.24 0.07 1.20 2.04 0.50 0.31 117.51 123.48 1wa8 h ILE 20 Ca 0.09 -0.83 -0.00 0.00 1.00 0.00 0.00 64.86 65.12 1wa8 h ILE 20 Cb 0.69 1.32 -0.00 0.00 -0.74 0.00 0.00 36.82 38.09 1wa8 h ILE 20 CO 0.05 0.26 -0.04 0.77 0.00 0.00 0.00 178.15 179.19 1wa8 h SER 21 N 0.20 -0.11 0.69 1.72 4.64 -0.82 0.52 113.55 120.39 1wa8 h SER 21 Ca 0.07 0.01 -0.03 0.00 -0.47 0.00 0.00 61.79 61.36 1wa8 h SER 21 Cb 0.37 0.03 0.01 0.00 -0.31 0.00 0.00 62.40 62.50 1wa8 h SER 21 CO 0.01 -0.07 -0.33 1.23 -0.87 0.00 0.00 176.83 176.80 1wa8 h GLY 22 N -0.11 -0.97 0.30 -0.77 0.00 -0.76 -0.49 103.07 100.27 1wa8 h GLY 22 Ca -0.01 0.36 0.07 0.00 0.00 0.00 0.00 47.33 47.75 1wa8 h GLY 22 CO 0.01 -0.35 -0.10 -0.55 0.00 0.00 0.00 176.54 175.54 1wa8 h ASP 23 N -0.95 -0.36 -0.97 0.19 5.19 -0.33 0.66 116.42 119.85 1wa8 h ASP 23 Ca -0.09 0.11 0.18 0.00 -0.62 0.00 0.00 57.03 56.60 1wa8 h ASP 23 Cb 0.72 0.23 -0.09 0.00 0.18 0.00 0.00 39.33 40.36 1wa8 h ASP 23 CO 0.16 -0.13 0.61 0.25 -3.12 0.00 0.00 179.24 177.01 1wa8 h LEU 24 N -0.02 0.70 -0.40 1.55 5.85 0.19 0.48 115.31 123.66 1wa8 h LEU 24 Ca 0.16 0.07 -0.18 0.00 0.84 0.00 0.00 57.88 58.77 1wa8 h LEU 24 Cb 0.27 -0.06 -0.00 0.00 0.37 0.00 0.00 40.66 41.24 1wa8 h LEU 24 CO -0.36 0.28 -0.73 0.50 -0.34 0.00 0.00 178.44 177.79 1wa8 h LYS 25 N 0.70 0.41 -0.58 1.25 3.64 0.10 -1.80 116.57 120.29 1wa8 h LYS 25 Ca 0.53 -0.33 0.00 0.00 -1.27 0.00 0.00 60.65 59.58 1wa8 h LYS 25 Cb 0.90 0.07 -0.03 0.00 -0.41 0.00 0.00 32.23 32.76 1wa8 h LYS 25 CO -0.30 0.97 0.37 1.15 -2.27 0.00 0.00 179.45 179.37 1wa8 h THR 26 N 0.28 1.16 -0.02 1.00 2.02 0.48 0.14 112.91 117.97 1wa8 h THR 26 Ca -0.03 -0.33 -0.01 0.00 0.77 0.00 0.00 66.41 66.81 1wa8 h THR 26 Cb 1.31 0.34 -0.00 0.00 -1.74 0.00 0.00 68.15 68.06 1wa8 h THR 26 CO 0.13 0.16 -0.01 1.56 0.37 0.00 0.00 175.52 177.72 1wa8 h GLN 27 N 0.78 0.04 -0.41 6.66 7.50 -0.84 -0.91 115.11 127.94 1wa8 h GLN 27 Ca 0.21 -0.02 0.08 0.00 0.50 0.00 0.00 58.65 59.42 1wa8 h GLN 27 Cb -0.05 -0.00 -0.07 0.00 0.05 0.00 0.00 27.48 27.40 1wa8 h GLN 27 CO -0.04 0.48 -0.06 0.82 -1.50 0.00 0.00 178.83 178.53 1wa8 h ILE 28 N -0.40 0.63 -0.84 2.54 2.04 -1.15 0.11 117.51 120.45 1wa8 h ILE 28 Ca 0.00 -0.02 0.01 0.00 1.00 0.00 0.00 64.86 65.86 1wa8 h ILE 28 Cb 0.47 0.58 -0.04 0.00 -0.74 0.00 0.00 36.82 37.09 1wa8 h ILE 28 CO 0.00 0.01 0.55 -0.78 0.00 0.00 0.00 178.15 177.94 1wa8 h ASP 29 N 0.05 0.96 -0.82 1.72 1.82 -0.70 0.66 116.42 120.11 1wa8 h ASP 29 Ca 0.20 -0.02 0.07 0.00 -0.39 0.00 0.00 57.03 56.89 1wa8 h ASP 29 Cb 0.30 -0.24 -0.06 0.00 0.68 0.00 0.00 39.33 40.01 1wa8 h ASP 29 CO -0.39 0.69 0.49 1.56 -1.61 0.00 0.00 179.24 179.98 1wa8 h GLN 30 N 1.13 0.84 0.33 0.28 4.20 0.54 0.12 115.11 122.55 1wa8 h GLN 30 Ca 0.31 -0.05 -0.02 0.00 0.06 0.00 0.00 58.65 58.95 1wa8 h GLN 30 Cb -0.12 -0.19 0.00 0.00 0.30 0.00 0.00 27.48 27.47 1wa8 h GLN 30 CO -0.07 0.55 -0.16 0.28 -0.67 0.00 0.00 178.83 178.77 1wa8 h VAL 31 N 0.86 0.61 -1.11 -0.54 2.07 0.00 0.71 116.25 118.86 1wa8 h VAL 31 Ca 0.37 -0.65 0.32 0.00 0.82 0.00 0.00 66.70 67.57 1wa8 h VAL 31 Cb 0.25 0.91 -0.12 0.00 -1.52 0.00 0.00 31.29 30.81 1wa8 h VAL 31 CO -0.20 0.11 0.70 -0.33 0.02 0.00 0.00 177.57 177.87 1wa8 h GLU 32 N -0.84 0.30 0.00 1.57 5.08 -0.53 1.79 114.58 121.95 1wa8 h GLU 32 Ca -0.05 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.29 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 0.07 0.20 -0.08 1.03 -1.00 0.00 0.00 179.01 179.24 1wa8 h SER 33 N 0.31 0.00 -0.81 1.42 0.87 -0.83 -3.31 113.55 111.20 1wa8 h SER 33 Ca 0.69 -0.53 0.13 0.00 -1.23 0.00 0.00 61.79 60.85 1wa8 h SER 33 Cb 1.81 0.00 -0.09 0.00 -0.44 0.00 0.00 62.40 63.69 1wa8 h SER 33 CO -0.40 0.81 0.42 0.74 -0.53 0.00 0.00 176.83 177.86 1wa8 h THR 34 N -1.00 0.78 -0.50 2.23 2.02 0.19 0.49 112.91 117.12 1wa8 h THR 34 Ca -0.02 -0.22 0.14 0.00 0.77 0.00 0.00 66.41 67.09 1wa8 h THR 34 Cb 0.58 0.09 -0.02 0.00 -1.74 0.00 0.00 68.15 67.06 1wa8 h THR 34 CO -0.01 0.12 0.51 0.00 0.37 0.00 0.00 175.52 176.50 1wa8 h ALA 35 N 1.51 2.24 -0.19 6.16 0.00 0.26 -0.64 119.26 128.60 1wa8 h ALA 35 Ca 0.42 -0.02 0.05 0.00 0.00 0.00 0.00 54.91 55.37 1wa8 h ALA 35 Cb 0.54 0.04 -0.06 0.00 0.00 0.00 0.00 17.79 18.30 1wa8 h ALA 35 CO -0.33 -0.76 -0.25 0.78 0.00 0.00 0.00 179.25 178.69 1wa8 h GLY 36 N 0.00 -0.23 2.00 0.00 0.00 -0.10 0.55 103.07 105.29 1wa8 h GLY 36 Ca 0.24 0.31 -0.00 0.00 0.00 0.00 0.00 47.33 47.87 1wa8 h GLY 36 CO -0.00 -0.20 -0.01 1.76 0.00 0.00 0.00 176.54 178.08 1wa8 h SER 37 N -0.29 0.00 0.04 0.19 0.02 -1.23 0.20 113.55 112.48 1wa8 h SER 37 Ca 0.12 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.07 1wa8 h SER 37 Cb 0.47 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.01 1wa8 h SER 37 CO -0.35 0.01 -0.02 -0.07 -1.14 0.00 0.00 176.83 175.26 1wa8 h LEU 38 N 0.00 -0.04 -1.46 5.07 -0.00 -0.59 -3.21 115.31 115.08 1wa8 h LEU 38 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.88 1wa8 h LEU 38 Cb 0.03 0.01 0.00 0.00 -0.00 0.00 0.00 40.66 40.70 1wa8 h LEU 38 CO 0.00 0.02 0.27 0.06 -0.00 0.00 0.00 178.44 178.79 1wa8 h GLN 39 N -0.14 0.00 -0.06 1.13 -0.00 0.03 1.22 115.11 117.28 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 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.52 1wa8 h GLN 39 CO 0.01 0.00 0.00 0.41 -0.00 0.00 0.00 178.83 179.25 1wa8 n GLY 40 N -1.25 -0.41 3.40 0.06 0.00 0.69 -4.68 105.19 103.01 1wa8 n GLY 40 Ca -0.01 -0.28 -0.01 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.93 0.54 0.21 1.61 0.74 0.42 -5.02 119.66 116.23 1wa8 s GLN 41 Ca 0.34 1.22 -0.23 0.00 0.05 0.00 0.00 55.36 56.74 1wa8 s GLN 41 Cb 0.17 0.64 0.05 0.00 1.10 0.00 0.00 33.01 34.98 1wa8 s GLN 41 CO 0.27 -0.37 0.90 -1.58 -0.55 0.00 0.00 175.29 173.96 1wa8 s TRP 42 N 2.84 -0.09 -0.21 1.67 0.23 -1.26 -4.78 118.94 117.33 1wa8 s TRP 42 Ca 0.04 -0.30 -0.04 0.00 -2.03 0.00 0.00 56.10 53.77 1wa8 s TRP 42 Cb -0.13 0.69 0.07 0.00 0.03 0.00 0.00 33.47 34.13 1wa8 s TRP 42 CO -0.19 -1.01 0.09 1.03 0.96 0.00 0.00 176.95 177.83 1wa8 s ARG 43 N -3.19 0.21 0.00 4.98 1.81 -1.26 -4.90 118.95 116.60 1wa8 s ARG 43 Ca 0.14 -0.30 0.00 0.00 -1.72 0.00 0.00 55.73 53.84 1wa8 s ARG 43 Cb -0.03 -1.69 0.00 0.00 -0.45 0.00 0.00 34.95 32.78 1wa8 s ARG 43 CO 0.05 -0.78 0.00 0.41 -0.68 0.00 0.00 175.30 174.30 1wa8 n GLY 44 N 5.22 0.00 0.00 -3.53 0.00 -1.26 -3.47 105.19 102.15 1wa8 n GLY 44 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.95 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 0.02 0.00 0.12 4.61 0.00 -1.26 -4.89 120.51 119.10 1wa8 n ALA 45 Ca 0.00 0.00 0.20 0.00 0.00 0.00 0.00 53.44 53.64 1wa8 n ALA 45 Cb 0.00 0.00 0.75 0.00 0.00 0.00 0.00 19.45 20.20 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 2.04 0.13 0.00 0.00 -1.97 -1.68 119.26 117.78 1wa8 h ALA 46 Ca 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1wa8 h ALA 46 Cb 0.00 0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1wa8 h ALA 46 CO 0.00 -0.61 -0.06 0.78 0.00 0.00 0.00 179.25 179.36 1wa8 h GLY 47 N 0.00 -0.19 0.53 0.00 0.00 -1.91 0.33 103.07 101.84 1wa8 h GLY 47 Ca 0.17 0.07 0.20 0.00 0.00 0.00 0.00 47.33 47.78 1wa8 h GLY 47 CO -0.00 -0.07 0.54 -0.91 0.00 0.00 0.00 176.54 176.10 1wa8 h THR 48 N -0.20 0.55 -0.00 4.70 1.35 -1.80 2.71 112.91 120.22 1wa8 h THR 48 Ca -0.02 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.84 1wa8 h THR 48 Cb 0.14 0.61 -0.00 0.00 -1.73 0.00 0.00 68.15 67.17 1wa8 h THR 48 CO 0.03 0.00 -0.01 0.00 -0.25 0.00 0.00 175.52 175.29 1wa8 h ALA 49 N 1.58 0.01 0.12 6.62 0.00 -1.18 -2.30 119.26 124.11 1wa8 h ALA 49 Ca 0.33 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 1wa8 h ALA 49 Cb 1.41 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.20 1wa8 h ALA 49 CO -0.00 -0.22 -0.06 0.00 0.00 0.00 0.00 179.25 178.97 1wa8 h ALA 50 N 0.45 -0.16 -1.21 0.00 0.00 0.22 -1.66 119.26 116.90 1wa8 h ALA 50 Ca 0.00 -0.04 0.44 0.00 0.00 0.00 0.00 54.91 55.31 1wa8 h ALA 50 Cb 0.56 0.06 -0.15 0.00 0.00 0.00 0.00 17.79 18.26 1wa8 h ALA 50 CO 0.00 -0.15 0.74 -0.56 0.00 0.00 0.00 179.25 179.28 1wa8 h GLN 51 N -1.04 0.04 0.01 0.00 -0.00 0.45 1.45 115.11 116.02 1wa8 h GLN 51 Ca -0.02 -0.00 -0.12 0.00 -0.00 0.00 0.00 58.65 58.51 1wa8 h GLN 51 Cb 0.14 -0.01 0.01 0.00 -0.00 0.00 0.00 27.48 27.62 1wa8 h GLN 51 CO 0.03 0.03 -0.49 0.00 -0.00 0.00 0.00 178.83 178.39 1wa8 h ALA 52 N 1.76 0.05 0.43 0.06 0.00 -1.48 -1.35 119.26 118.73 1wa8 h ALA 52 Ca 0.85 -0.54 -0.01 0.00 0.00 0.00 0.00 54.91 55.21 1wa8 h ALA 52 Cb 2.51 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 20.30 1wa8 h ALA 52 CO -0.57 0.26 -0.50 0.00 0.00 0.00 0.00 179.25 178.44 1wa8 h ALA 53 N 0.28 -1.08 -0.98 0.00 0.00 0.27 0.53 119.26 118.28 1wa8 h ALA 53 Ca -0.06 -0.17 0.07 0.00 0.00 0.00 0.00 54.91 54.75 1wa8 h ALA 53 Cb 1.23 0.74 -0.07 0.00 0.00 0.00 0.00 17.79 19.69 1wa8 h ALA 53 CO 0.10 -1.15 0.63 -0.24 0.00 0.00 0.00 179.25 178.59 1wa8 h VAL 54 N -0.94 1.06 0.04 0.00 3.04 -0.28 0.65 116.25 119.82 1wa8 h VAL 54 Ca -0.05 -0.39 0.02 0.00 -1.01 0.00 0.00 66.70 65.27 1wa8 h VAL 54 Cb 0.84 -0.16 -0.03 0.00 -2.01 0.00 0.00 31.29 29.94 1wa8 h VAL 54 CO -0.10 0.20 -0.15 0.58 -1.01 0.00 0.00 177.57 177.10 1wa8 h VAL 55 N 1.12 0.65 0.05 1.51 2.07 -0.28 0.79 116.25 122.16 1wa8 h VAL 55 Ca 0.43 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.95 1wa8 h VAL 55 Cb 0.21 0.65 0.00 0.00 -1.52 0.00 0.00 31.29 30.63 1wa8 h VAL 55 CO -0.18 0.00 -0.02 0.03 0.02 0.00 0.00 177.57 177.42 1wa8 h ARG 56 N -0.26 -0.07 -0.80 1.57 -0.00 0.95 -2.57 114.38 113.20 1wa8 h ARG 56 Ca 0.04 0.00 0.12 0.00 -0.50 0.00 0.00 59.98 59.64 1wa8 h ARG 56 Cb 0.31 0.02 -0.06 0.00 0.00 0.00 0.00 29.97 30.23 1wa8 h ARG 56 CO -0.11 0.20 0.52 0.35 0.00 0.00 0.00 179.97 180.93 1wa8 h PHE 57 N -0.33 0.71 0.75 3.04 3.04 0.49 -1.37 116.94 123.28 1wa8 h PHE 57 Ca -0.01 0.02 -0.04 0.00 3.98 0.00 0.00 57.97 61.93 1wa8 h PHE 57 Cb 0.29 -0.23 0.01 0.00 2.56 0.00 0.00 35.95 38.58 1wa8 h PHE 57 CO 0.01 0.30 -0.36 1.96 -2.02 0.00 0.00 178.31 178.21 1wa8 h GLN 58 N 0.64 -0.97 -0.28 1.11 1.08 0.84 0.62 115.11 118.15 1wa8 h GLN 58 Ca 0.38 0.07 0.08 0.00 -1.45 0.00 0.00 58.65 57.73 1wa8 h GLN 58 Cb 0.60 0.22 -0.01 0.00 -0.05 0.00 0.00 27.48 28.24 1wa8 h GLN 58 CO -0.15 -0.64 0.27 0.93 -0.95 0.00 0.00 178.83 178.29 1wa8 h GLU 59 N -1.03 0.00 0.00 1.46 4.39 -1.02 0.50 114.58 118.88 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 0.78 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.40 1wa8 h GLU 59 CO 0.17 0.00 -1.05 0.00 -1.16 0.00 0.00 179.01 176.97 1wa8 h ALA 60 N 1.72 0.54 0.62 3.43 0.00 -0.56 -3.24 119.26 121.77 1wa8 h ALA 60 Ca 0.13 -0.89 -0.02 0.00 0.00 0.00 0.00 54.91 54.13 1wa8 h ALA 60 Cb 0.68 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 1wa8 h ALA 60 CO -0.00 1.12 -0.51 0.00 0.00 0.00 0.00 179.25 179.86 1wa8 h ALA 61 N 1.17 -1.20 -0.69 0.00 0.00 0.54 -0.57 119.26 118.50 1wa8 h ALA 61 Ca -0.07 -0.22 0.13 0.00 0.00 0.00 0.00 54.91 54.75 1wa8 h ALA 61 Cb 1.70 0.69 -0.09 0.00 0.00 0.00 0.00 17.79 20.08 1wa8 h ALA 61 CO 0.10 -1.21 0.21 -2.95 0.00 0.00 0.00 179.25 175.40 1wa8 h ASN 62 N -1.09 0.13 -0.99 0.00 7.08 -1.63 0.49 115.58 119.56 1wa8 h ASN 62 Ca -0.08 0.12 0.19 0.00 -3.08 0.00 0.00 56.30 53.44 1wa8 h ASN 62 Cb 0.92 0.13 -0.10 0.00 -2.08 0.00 0.00 38.32 37.19 1wa8 h ASN 62 CO -0.00 0.04 0.61 0.11 -2.08 0.00 0.00 177.43 176.12 1wa8 h LYS 63 N 0.34 0.71 -0.11 4.14 1.79 -1.43 0.25 116.57 122.27 1wa8 h LYS 63 Ca 0.38 -0.04 -0.22 0.00 -2.18 0.00 0.00 60.65 58.58 1wa8 h LYS 63 Cb 0.58 -0.16 0.01 0.00 -1.58 0.00 0.00 32.23 31.08 1wa8 h LYS 63 CO -0.42 0.47 -0.81 1.96 -1.08 0.00 0.00 179.45 179.57 1wa8 h GLN 64 N 0.73 0.74 -0.75 3.15 4.20 0.14 -2.03 115.11 121.29 1wa8 h GLN 64 Ca 0.56 -0.65 0.06 0.00 0.06 0.00 0.00 58.65 58.68 1wa8 h GLN 64 Cb 0.91 0.15 -0.06 0.00 0.30 0.00 0.00 27.48 28.78 1wa8 h GLN 64 CO -0.34 1.25 0.44 0.87 -0.67 0.00 0.00 178.83 180.37 1wa8 h LYS 65 N 0.45 0.77 0.33 1.46 6.56 0.20 0.59 116.57 126.93 1wa8 h LYS 65 Ca -0.07 -0.05 -0.02 0.00 -1.06 0.00 0.00 60.65 59.46 1wa8 h LYS 65 Cb 1.45 -0.17 0.00 0.00 -0.57 0.00 0.00 32.23 32.94 1wa8 h LYS 65 CO 0.16 0.51 -0.16 0.37 -2.06 0.00 0.00 179.45 178.27 1wa8 h GLN 66 N 0.79 -0.43 -0.29 3.15 -0.00 -0.63 -0.43 115.11 117.27 1wa8 h GLN 66 Ca 0.34 0.03 0.08 0.00 -0.00 0.00 0.00 58.65 59.10 1wa8 h GLN 66 Cb 0.20 0.10 -0.01 0.00 0.00 0.00 0.00 27.48 27.77 1wa8 h GLN 66 CO -0.19 -0.12 0.22 0.93 0.00 0.00 0.00 178.83 179.68 1wa8 h GLU 67 N -0.76 0.00 0.30 1.69 4.39 -1.00 1.25 114.58 120.46 1wa8 h GLU 67 Ca -0.05 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.64 1wa8 h GLU 67 Cb 0.51 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.16 1wa8 h GLU 67 CO 0.07 0.00 -0.15 -0.07 -1.16 0.00 0.00 179.01 177.71 1wa8 h LEU 68 N 0.00 -0.35 0.23 1.33 4.07 0.43 -1.31 115.31 119.71 1wa8 h LEU 68 Ca 0.14 -0.17 -0.01 0.00 0.08 0.00 0.00 57.88 57.91 1wa8 h LEU 68 Cb 0.58 0.09 0.00 0.00 1.08 0.00 0.00 40.66 42.42 1wa8 h LEU 68 CO -0.00 0.12 -0.11 -0.78 -1.08 0.00 0.00 178.44 176.59 1wa8 h ASP 69 N -0.96 -0.27 -0.70 -0.43 3.58 -0.35 0.74 116.42 118.04 1wa8 h ASP 69 Ca -0.04 -0.12 0.15 0.00 0.42 0.00 0.00 57.03 57.44 1wa8 h ASP 69 Cb 0.50 0.07 -0.12 0.00 1.72 0.00 0.00 39.33 41.50 1wa8 h ASP 69 CO 0.07 -0.04 0.01 1.05 -2.88 0.00 0.00 179.24 177.45 1wa8 h GLU 70 N -0.49 0.11 -0.22 0.28 4.11 0.14 1.52 114.58 120.04 1wa8 h GLU 70 Ca -0.03 -0.01 -0.10 0.00 0.07 0.00 0.00 59.36 59.29 1wa8 h GLU 70 Cb 0.37 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.59 1wa8 h GLU 70 CO 0.05 0.07 -0.27 0.82 0.07 0.00 0.00 179.01 179.76 1wa8 h ILE 71 N 0.11 1.32 0.00 -1.06 2.04 -1.04 0.73 117.51 119.61 1wa8 h ILE 71 Ca 0.37 -1.45 -0.01 0.00 1.00 0.00 0.00 64.86 64.77 1wa8 h ILE 71 Cb 0.63 1.75 -0.00 0.00 -0.74 0.00 0.00 36.82 38.46 1wa8 h ILE 71 CO -0.60 0.45 -0.03 -1.28 0.00 0.00 0.00 178.15 176.69 1wa8 h SER 72 N 0.26 0.00 0.36 1.72 0.87 0.29 -1.65 113.55 115.41 1wa8 h SER 72 Ca 0.03 0.00 -0.31 0.00 -1.23 0.00 0.00 61.79 60.28 1wa8 h SER 72 Cb 0.83 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 62.74 1wa8 h SER 72 CO 0.06 0.03 -1.86 0.41 -0.53 0.00 0.00 176.83 174.94 1wa8 n THR 73 N -4.07 1.59 -0.25 2.23 -1.04 0.50 -4.01 114.28 109.24 1wa8 n THR 73 Ca -0.03 -0.79 0.22 0.00 -2.04 0.00 0.00 64.05 61.41 1wa8 n THR 73 Cb 0.11 -1.04 0.55 0.00 -1.82 0.00 0.00 70.33 68.14 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 0.34 0.16 8.00 2.35 0.15 0.13 115.58 126.71 1wa8 h ASN 74 Ca -0.35 0.04 -0.01 0.00 -0.55 0.00 0.00 56.30 55.44 1wa8 h ASN 74 Cb 2.05 -0.02 0.00 0.00 0.05 0.00 0.00 38.32 40.40 1wa8 h ASN 74 CO 0.07 0.12 -0.08 0.40 -1.65 0.00 0.00 177.43 176.29 1wa8 h ILE 75 N 0.33 0.91 -0.44 2.81 1.08 -1.65 -1.60 117.51 118.96 1wa8 h ILE 75 Ca 0.49 -0.35 0.13 0.00 -0.39 0.00 0.00 64.86 64.73 1wa8 h ILE 75 Cb 1.34 1.13 -0.02 0.00 -3.07 0.00 0.00 36.82 36.20 1wa8 h ILE 75 CO -0.17 0.08 0.45 0.03 -0.69 0.00 0.00 178.15 177.86 1wa8 h ARG 76 N -0.39 0.00 0.00 2.37 3.08 -0.88 1.08 114.38 119.64 1wa8 h ARG 76 Ca -0.02 0.00 -0.09 0.00 0.07 0.00 0.00 59.98 59.94 1wa8 h ARG 76 Cb 0.31 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.34 1wa8 h ARG 76 CO 0.04 0.00 -0.56 1.96 -1.07 0.00 0.00 179.97 180.34 1wa8 h GLN 77 N 0.00 0.00 0.00 0.04 1.08 -0.65 -3.14 115.11 112.44 1wa8 h GLN 77 Ca 0.21 0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.41 1wa8 h GLN 77 Cb 1.11 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.54 1wa8 h GLN 77 CO -0.00 0.35 -0.01 0.00 -0.95 0.00 0.00 178.83 178.21 1wa8 h ALA 78 N 1.62 1.01 0.00 3.87 0.00 0.21 -3.45 119.26 122.53 1wa8 h ALA 78 Ca -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1wa8 h ALA 78 Cb 1.31 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.10 1wa8 h ALA 78 CO 0.05 0.01 0.00 0.41 0.00 0.00 0.00 179.25 179.72 1wa8 n GLY 79 N -0.38 1.45 3.20 0.00 0.00 -1.14 -5.04 105.19 103.28 1wa8 n GLY 79 Ca -0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.60 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 4.37 0.00 1.61 0.11 -1.20 -4.72 120.40 118.57 1wa8 s VAL 80 Ca 0.00 -2.33 0.00 0.00 -2.93 0.00 0.00 61.98 56.72 1wa8 s VAL 80 Cb 0.00 -3.82 0.00 0.00 -1.53 0.00 0.00 36.38 31.03 1wa8 s VAL 80 CO 0.00 -0.87 0.42 0.00 -3.33 0.00 0.00 175.10 171.33 1wa8 n GLN 81 N 4.23 0.00 -3.54 1.54 6.02 -1.26 -3.83 117.38 120.53 1wa8 n GLN 81 Ca 0.02 -0.42 -0.28 0.00 -0.01 0.00 0.00 57.00 56.30 1wa8 n GLN 81 Cb 0.41 -0.44 -0.15 0.00 1.02 0.00 0.00 30.24 31.09 1wa8 n GLN 81 CO 0.00 0.00 0.00 1.52 -1.01 0.00 0.00 177.06 177.57 1wa8 s TYR 82 N 0.00 0.28 0.02 1.08 1.13 -1.26 -4.95 117.35 113.65 1wa8 s TYR 82 Ca 0.00 -0.81 0.00 0.00 -1.41 0.00 0.00 57.07 54.85 1wa8 s TYR 82 Cb 0.00 -0.87 0.00 0.00 -1.10 0.00 0.00 41.96 39.99 1wa8 s TYR 82 CO 0.00 -0.81 0.00 -1.13 -2.51 0.00 0.00 175.55 171.10 1wa8 n SER 83 N 5.25 0.02 -0.79 -0.18 3.41 -1.26 -4.78 113.62 115.29 1wa8 n SER 83 Ca -0.06 0.04 0.04 0.00 -0.26 0.00 0.00 58.87 58.62 1wa8 n SER 83 Cb 0.43 0.02 0.14 0.00 -0.26 0.00 0.00 64.21 64.54 1wa8 n SER 83 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 1wa8 n ARG 84 N -2.75 2.10 -0.39 4.33 1.74 -1.26 -4.24 116.66 116.20 1wa8 n ARG 84 Ca 0.00 -1.13 0.34 0.00 -0.77 0.00 0.00 57.85 56.29 1wa8 n ARG 84 Cb 0.15 -1.52 0.68 0.00 -1.02 0.00 0.00 32.46 30.75 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1wa8 h ALA 85 N 3.15 2.89 -0.87 7.54 0.00 -1.94 1.49 119.26 131.52 1wa8 h ALA 85 Ca 0.00 0.01 -0.60 0.00 0.00 0.00 0.00 54.91 54.32 1wa8 h ALA 85 Cb 0.74 0.10 -0.25 0.00 0.00 0.00 0.00 17.79 18.37 1wa8 h ALA 85 CO 0.10 -1.33 0.77 -0.25 0.00 0.00 0.00 179.25 178.54 1wa8 n ASP 86 N -4.36 7.40 0.06 0.00 8.00 -1.26 -4.63 116.55 121.75 1wa8 n ASP 86 Ca 0.29 -3.61 0.20 0.00 0.71 0.00 0.00 54.79 52.38 1wa8 n ASP 86 Cb 1.26 -1.01 0.58 0.00 -0.02 0.00 0.00 41.12 41.94 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.08 -0.39 0.00 0.00 177.20 176.73 1wa8 h GLU 87 N 1.94 0.00 -0.46 -1.24 4.81 0.18 0.52 114.58 120.32 1wa8 h GLU 87 Ca 0.53 0.00 0.13 0.00 -0.13 0.00 0.00 59.36 59.89 1wa8 h GLU 87 Cb 0.80 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.16 1wa8 h GLU 87 CO 1.38 0.00 0.52 1.49 -0.73 0.00 0.00 179.01 181.68 1wa8 h GLU 88 N 0.00 0.00 0.00 1.92 4.22 -1.83 1.35 114.58 120.25 1wa8 h GLU 88 Ca 0.24 0.00 -0.14 0.00 0.08 0.00 0.00 59.36 59.54 1wa8 h GLU 88 Cb 1.71 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.94 1wa8 h GLU 88 CO -0.00 0.00 -0.79 -0.56 -2.18 0.00 0.00 179.01 175.48 1wa8 h GLN 89 N 0.00 0.00 0.16 1.92 -0.00 -0.33 -3.02 115.11 113.83 1wa8 h GLN 89 Ca 0.22 0.00 -0.22 0.00 -0.00 0.00 0.00 58.65 58.65 1wa8 h GLN 89 Cb 1.27 0.00 0.02 0.00 -0.00 0.00 0.00 27.48 28.77 1wa8 h GLN 89 CO -0.00 0.52 -0.98 1.96 -0.00 0.00 0.00 178.83 180.33 1wa8 h GLN 90 N 0.00 0.33 0.00 0.06 1.08 0.15 -3.22 115.11 113.52 1wa8 h GLN 90 Ca -0.04 -0.57 0.00 0.00 -1.45 0.00 0.00 58.65 56.59 1wa8 h GLN 90 Cb 1.49 0.21 0.00 0.00 -0.05 0.00 0.00 27.48 29.13 1wa8 h GLN 90 CO 0.07 1.27 0.00 0.94 -0.95 0.00 0.00 178.83 180.16 1wa8 n GLN 91 N -4.04 0.06 -1.04 1.46 0.00 0.49 -2.32 117.38 112.00 1wa8 n GLN 91 Ca -0.15 0.21 -0.22 0.00 -0.00 0.00 0.00 57.00 56.84 1wa8 n GLN 91 Cb 0.87 -1.50 0.12 0.00 0.00 0.00 0.00 30.24 29.74 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 -1.44 5.24 -1.22 1.69 0.00 -1.14 -4.76 120.51 118.88 1wa8 n ALA 92 Ca 0.05 -2.46 -0.36 0.00 0.00 0.00 0.00 53.44 50.67 1wa8 n ALA 92 Cb 0.16 -1.43 -0.02 0.00 0.00 0.00 0.00 19.45 18.16 1wa8 n ALA 92 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1wa8 n LEU 93 N -0.73 6.54 -0.81 0.00 7.99 -0.98 -4.25 117.00 124.77 1wa8 n LEU 93 Ca 0.49 -3.67 0.09 0.00 -0.01 0.00 0.00 56.01 52.91 1wa8 n LEU 93 Cb 1.23 -1.38 0.11 0.00 -0.11 0.00 0.00 43.42 43.27 1wa8 n LEU 93 CO 0.53 1.07 0.58 -1.54 -1.51 0.00 0.00 177.39 176.52 1wa8 n SER 94 N 4.95 2.75 -0.10 -1.43 3.41 -1.26 -3.81 113.62 118.13 1wa8 n SER 94 Ca 0.59 -1.82 -0.16 0.00 -0.26 0.00 0.00 58.87 57.22 1wa8 n SER 94 Cb 0.27 -0.07 -0.06 0.00 -0.26 0.00 0.00 64.21 64.08 1wa8 n SER 94 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1wa8 n SER 95 N 1.09 1.88 0.18 4.04 2.88 -1.26 -4.63 113.62 117.80 1wa8 n SER 95 Ca 0.13 0.45 -0.13 0.00 -1.33 0.00 0.00 58.87 57.99 1wa8 n SER 95 Cb 0.48 -0.86 -0.07 0.00 -0.75 0.00 0.00 64.21 63.01 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 -1.00 -0.48 -6.15 -1.46 -0.00 -1.92 -3.44 115.11 100.66 1wa8 h GLN 96 Ca -0.24 0.03 -0.74 0.00 -0.00 0.00 0.00 58.65 57.70 1wa8 h GLN 96 Cb 1.06 0.11 0.04 0.00 0.00 0.00 0.00 27.48 28.69 1wa8 h GLN 96 CO -0.15 -0.16 0.51 -0.12 0.00 0.00 0.00 178.83 178.91 1wa8 n MET 97 N -5.15 0.77 0.00 1.69 1.56 -1.25 -4.68 117.12 110.06 1wa8 n MET 97 Ca -0.09 0.28 0.00 0.00 -0.27 0.00 0.00 57.70 57.62 1wa8 n MET 97 Cb 0.28 -1.89 0.00 0.00 2.15 0.00 0.00 33.22 33.76 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 2.89 -0.57 0.41 -5.12 0.00 -1.26 -4.88 105.19 96.66 1wa8 n GLY 98 Ca 0.22 0.05 0.14 0.00 0.00 0.00 0.00 46.02 46.44 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01