#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 -2.29 0.00 1.02 -1.26 -4.99 120.64 113.12 1wa8 n GLU 2 Ca 0.00 0.30 -0.11 0.00 -0.02 0.00 0.00 57.16 57.34 1wa8 n GLU 2 Cb 0.00 -0.88 0.01 0.00 -0.02 0.00 0.00 31.44 30.55 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.33 1.18 0.00 0.00 177.13 176.98 1wa8 n MET 3 N -1.41 1.00 -0.00 3.49 2.81 -1.26 -5.04 117.12 116.71 1wa8 n MET 3 Ca 0.00 -1.50 0.11 0.00 -1.81 0.00 0.00 57.70 54.49 1wa8 n MET 3 Cb 0.00 0.06 -0.15 0.00 -0.71 0.00 0.00 33.22 32.42 1wa8 n MET 3 CO 0.00 0.00 0.00 1.17 1.51 0.00 0.00 175.97 178.65 1wa8 n LYS 4 N -1.28 0.57 0.00 0.03 4.81 -1.26 -4.28 118.16 116.75 1wa8 n LYS 4 Ca 0.02 -0.16 0.02 0.00 -0.87 0.00 0.00 58.31 57.33 1wa8 n LYS 4 Cb 0.28 -1.53 -0.01 0.00 0.02 0.00 0.00 35.03 33.78 1wa8 n LYS 4 CO 0.00 0.00 0.00 0.25 1.17 0.00 0.00 177.40 178.82 1wa8 n THR 5 N -2.18 0.00 -1.24 3.15 -2.24 -1.26 -4.85 114.28 105.65 1wa8 n THR 5 Ca -0.03 -0.44 -0.40 0.00 -2.27 0.00 0.00 64.05 60.92 1wa8 n THR 5 Cb 0.54 1.02 0.00 0.00 -2.10 0.00 0.00 70.33 69.79 1wa8 n THR 5 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1wa8 n ASP 6 N -0.72 -3.09 0.19 3.42 2.03 -1.26 -4.61 116.55 112.50 1wa8 n ASP 6 Ca 0.01 0.73 0.03 0.00 0.52 0.00 0.00 54.79 56.08 1wa8 n ASP 6 Cb 0.07 -0.84 0.38 0.00 -0.72 0.00 0.00 41.12 40.01 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1wa8 h ALA 7 N 0.19 1.44 -0.15 -1.67 0.00 -1.93 -0.20 119.26 116.95 1wa8 h ALA 7 Ca -0.37 -0.30 -0.05 0.00 0.00 0.00 0.00 54.91 54.19 1wa8 h ALA 7 Cb 1.41 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 19.14 1wa8 h ALA 7 CO 0.44 0.42 -0.09 0.00 0.00 0.00 0.00 179.25 180.01 1wa8 h ALA 8 N 1.66 0.21 0.00 0.00 0.00 -1.88 0.43 119.26 119.68 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 0.58 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1wa8 h ALA 8 CO 0.04 0.04 -0.30 0.00 0.00 0.00 0.00 179.25 179.03 1wa8 h THR 9 N -0.02 1.13 0.10 0.00 1.03 -1.80 -0.57 112.91 112.79 1wa8 h THR 9 Ca 0.03 -1.05 -0.00 0.00 -0.01 0.00 0.00 66.41 65.38 1wa8 h THR 9 Cb 0.58 1.58 0.00 0.00 -1.07 0.00 0.00 68.15 69.24 1wa8 h THR 9 CO 0.03 0.29 -0.05 -0.07 -0.01 0.00 0.00 175.52 175.71 1wa8 h LEU 10 N 0.00 -0.12 -2.01 0.00 3.38 -0.84 -3.19 115.31 112.54 1wa8 h LEU 10 Ca -0.00 -0.32 0.16 0.00 0.09 0.00 0.00 57.88 57.81 1wa8 h LEU 10 Cb 0.55 0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.31 1wa8 h LEU 10 CO 0.04 0.50 0.42 0.00 0.09 0.00 0.00 178.44 179.49 1wa8 h ALA 11 N -0.59 2.42 -0.82 1.53 0.00 -0.08 3.09 119.26 124.81 1wa8 h ALA 11 Ca -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 1wa8 h ALA 11 Cb 0.43 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.22 1wa8 h ALA 11 CO 0.02 -0.70 0.47 0.37 0.00 0.00 0.00 179.25 179.42 1wa8 h GLN 12 N 0.00 1.14 0.02 0.00 -0.00 -1.11 -0.15 115.11 115.00 1wa8 h GLN 12 Ca 0.25 -0.12 -0.38 0.00 -0.00 0.00 0.00 58.65 58.40 1wa8 h GLN 12 Cb 1.10 -0.23 -0.06 0.00 0.00 0.00 0.00 27.48 28.29 1wa8 h GLN 12 CO -0.00 0.82 -2.37 0.39 0.00 0.00 0.00 178.83 177.66 1wa8 n GLU 13 N -4.42 0.67 0.08 1.69 -0.58 0.89 -4.26 120.64 114.70 1wa8 n GLU 13 Ca 0.08 0.15 -0.12 0.00 -0.42 0.00 0.00 57.16 56.86 1wa8 n GLU 13 Cb 0.08 -1.56 -0.05 0.00 -0.57 0.00 0.00 31.44 29.34 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 0.15 -0.38 -0.93 0.62 0.00 0.54 0.25 119.26 119.50 1wa8 h ALA 14 Ca -0.54 -0.02 0.27 0.00 0.00 0.00 0.00 54.91 54.62 1wa8 h ALA 14 Cb 1.96 0.45 -0.04 0.00 0.00 0.00 0.00 17.79 20.16 1wa8 h ALA 14 CO -0.04 -0.77 0.74 0.78 0.00 0.00 0.00 179.25 179.96 1wa8 h GLY 15 N -0.42 0.00 1.51 0.00 0.00 -1.18 1.24 103.07 104.21 1wa8 h GLY 15 Ca 0.05 0.00 -0.26 0.00 0.00 0.00 0.00 47.33 47.12 1wa8 h GLY 15 CO -0.20 0.00 -1.34 -0.57 0.00 0.00 0.00 176.54 174.42 1wa8 h ASN 16 N 0.00 0.11 0.22 0.19 -1.24 -1.03 -3.35 115.58 110.48 1wa8 h ASN 16 Ca 0.44 -0.15 -0.01 0.00 0.71 0.00 0.00 56.30 57.29 1wa8 h ASN 16 Cb 1.92 -0.04 0.00 0.00 0.73 0.00 0.00 38.32 40.94 1wa8 h ASN 16 CO -0.00 1.12 -0.11 0.15 -1.29 0.00 0.00 177.43 177.30 1wa8 h PHE 17 N 0.02 -0.27 -1.17 0.67 3.57 0.45 -3.11 116.94 117.09 1wa8 h PHE 17 Ca -0.15 -0.01 0.44 0.00 3.53 0.00 0.00 57.97 61.78 1wa8 h PHE 17 Cb 1.91 0.09 -0.15 0.00 2.79 0.00 0.00 35.95 40.59 1wa8 h PHE 17 CO 0.02 0.11 0.71 0.39 -2.23 0.00 0.00 178.31 177.31 1wa8 n GLU 18 N -5.02 -0.05 -0.18 1.11 1.02 0.79 0.30 120.64 118.62 1wa8 n GLU 18 Ca -0.09 1.27 -0.10 0.00 -0.02 0.00 0.00 57.16 58.22 1wa8 n GLU 18 Cb 0.26 -2.40 0.01 0.00 -0.02 0.00 0.00 31.44 29.29 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 0.93 -0.27 3.49 2.43 -1.67 0.30 114.38 119.59 1wa8 h ARG 19 Ca 0.84 -0.31 -0.03 0.00 -0.81 0.00 0.00 59.98 59.67 1wa8 h ARG 19 Cb 2.50 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 31.96 1wa8 h ARG 19 CO -0.58 0.97 0.04 0.82 -1.51 0.00 0.00 179.97 179.70 1wa8 h ILE 20 N 0.80 1.24 0.37 1.20 2.04 0.46 0.46 117.51 124.08 1wa8 h ILE 20 Ca 0.14 -0.81 -0.01 0.00 1.00 0.00 0.00 64.86 65.18 1wa8 h ILE 20 Cb 0.56 1.25 -0.00 0.00 -0.74 0.00 0.00 36.82 37.89 1wa8 h ILE 20 CO 0.03 0.26 -0.23 0.77 0.00 0.00 0.00 178.15 178.98 1wa8 h SER 21 N 0.26 -0.57 -0.26 1.72 4.64 -0.70 0.55 113.55 119.19 1wa8 h SER 21 Ca 0.08 0.03 0.05 0.00 -0.47 0.00 0.00 61.79 61.49 1wa8 h SER 21 Cb 0.35 0.17 -0.05 0.00 -0.31 0.00 0.00 62.40 62.56 1wa8 h SER 21 CO 0.01 -0.37 -0.06 1.23 -0.87 0.00 0.00 176.83 176.77 1wa8 h GLY 22 N -0.58 0.19 1.37 -0.77 0.00 -0.89 0.14 103.07 102.54 1wa8 h GLY 22 Ca -0.04 0.08 -0.01 0.00 0.00 0.00 0.00 47.33 47.36 1wa8 h GLY 22 CO 0.04 -0.09 0.32 -0.55 0.00 0.00 0.00 176.54 176.26 1wa8 h ASP 23 N 0.01 0.73 -0.20 0.19 3.32 -0.70 0.42 116.42 120.19 1wa8 h ASP 23 Ca 0.12 -0.05 -0.00 0.00 0.02 0.00 0.00 57.03 57.12 1wa8 h ASP 23 Cb 0.19 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 39.54 1wa8 h ASP 23 CO -0.26 0.60 0.11 -0.07 -1.72 0.00 0.00 179.24 177.90 1wa8 h LEU 24 N 0.83 0.25 -0.91 1.55 3.38 0.17 0.10 115.31 120.68 1wa8 h LEU 24 Ca 0.21 -0.08 -0.10 0.00 0.09 0.00 0.00 57.88 58.00 1wa8 h LEU 24 Cb 0.03 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 1wa8 h LEU 24 CO -0.03 0.26 -0.34 0.50 0.09 0.00 0.00 178.44 178.92 1wa8 h LYS 25 N 0.22 0.39 0.35 1.13 3.64 -0.10 -1.75 116.57 120.46 1wa8 h LYS 25 Ca 0.07 -0.17 -0.02 0.00 -1.27 0.00 0.00 60.65 59.27 1wa8 h LYS 25 Cb 0.06 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.87 1wa8 h LYS 25 CO -0.01 0.68 -0.17 1.15 -2.27 0.00 0.00 179.45 178.83 1wa8 h THR 26 N 0.34 0.67 -0.42 1.00 2.02 0.43 0.69 112.91 117.63 1wa8 h THR 26 Ca 0.04 -0.10 0.02 0.00 0.77 0.00 0.00 66.41 67.14 1wa8 h THR 26 Cb 0.76 0.72 -0.03 0.00 -1.74 0.00 0.00 68.15 67.86 1wa8 h THR 26 CO 0.06 0.02 0.24 1.56 0.37 0.00 0.00 175.52 177.77 1wa8 h GLN 27 N -0.52 0.48 -0.28 6.66 1.08 -0.73 0.14 115.11 121.94 1wa8 h GLN 27 Ca -0.05 -0.03 0.05 0.00 -1.45 0.00 0.00 58.65 57.18 1wa8 h GLN 27 Cb 0.39 -0.11 -0.05 0.00 -0.05 0.00 0.00 27.48 27.67 1wa8 h GLN 27 CO 0.08 0.32 -0.04 0.82 -0.95 0.00 0.00 178.83 179.05 1wa8 h ILE 28 N 0.49 0.75 -0.47 2.54 2.04 -1.16 0.14 117.51 121.85 1wa8 h ILE 28 Ca 0.17 -0.01 -0.01 0.00 1.00 0.00 0.00 64.86 66.00 1wa8 h ILE 28 Cb 0.02 0.72 -0.02 0.00 -0.74 0.00 0.00 36.82 36.79 1wa8 h ILE 28 CO -0.08 0.01 0.24 -0.78 0.00 0.00 0.00 178.15 177.53 1wa8 h ASP 29 N 0.03 0.57 -0.33 1.72 1.82 -0.34 0.18 116.42 120.07 1wa8 h ASP 29 Ca 0.13 -0.04 -0.05 0.00 -0.39 0.00 0.00 57.03 56.68 1wa8 h ASP 29 Cb 0.20 -0.14 -0.02 0.00 0.68 0.00 0.00 39.33 40.04 1wa8 h ASP 29 CO -0.26 0.48 0.03 1.56 -1.61 0.00 0.00 179.24 179.44 1wa8 h GLN 30 N 0.65 0.66 0.02 0.28 7.50 0.15 -1.49 115.11 122.88 1wa8 h GLN 30 Ca 0.17 -0.15 -0.00 0.00 0.50 0.00 0.00 58.65 59.17 1wa8 h GLN 30 Cb 0.05 -0.09 0.00 0.00 0.05 0.00 0.00 27.48 27.48 1wa8 h GLN 30 CO -0.02 0.66 -0.01 0.28 -1.50 0.00 0.00 178.83 178.23 1wa8 h VAL 31 N 0.63 1.45 -0.92 -0.54 2.07 0.47 -0.10 116.25 119.31 1wa8 h VAL 31 Ca 0.13 -1.73 0.23 0.00 0.82 0.00 0.00 66.70 66.15 1wa8 h VAL 31 Cb 0.35 2.58 -0.13 0.00 -1.52 0.00 0.00 31.29 32.57 1wa8 h VAL 31 CO 0.01 0.43 0.43 -0.33 0.02 0.00 0.00 177.57 178.13 1wa8 h GLU 32 N -0.82 0.41 0.12 1.57 5.08 -0.58 1.62 114.58 121.97 1wa8 h GLU 32 Ca -0.00 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.33 1wa8 h GLU 32 Cb 0.73 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.89 1wa8 h GLU 32 CO 0.01 0.27 -0.06 1.03 -1.00 0.00 0.00 179.01 179.26 1wa8 h SER 33 N 0.42 -0.13 -0.91 1.42 0.87 -1.31 -3.08 113.55 110.82 1wa8 h SER 33 Ca 0.59 -0.41 0.15 0.00 -1.23 0.00 0.00 61.79 60.89 1wa8 h SER 33 Cb 1.13 0.03 -0.09 0.00 -0.44 0.00 0.00 62.40 63.03 1wa8 h SER 33 CO -0.53 0.49 0.51 0.74 -0.53 0.00 0.00 176.83 177.51 1wa8 h THR 34 N -0.90 0.76 -0.26 2.23 2.02 0.05 0.55 112.91 117.36 1wa8 h THR 34 Ca -0.02 -0.25 0.05 0.00 0.77 0.00 0.00 66.41 66.97 1wa8 h THR 34 Cb 0.53 -0.02 -0.01 0.00 -1.74 0.00 0.00 68.15 66.91 1wa8 h THR 34 CO 0.03 0.13 0.18 0.00 0.37 0.00 0.00 175.52 176.23 1wa8 h ALA 35 N 1.57 2.09 -0.54 6.16 0.00 0.23 -2.13 119.26 126.63 1wa8 h ALA 35 Ca 0.49 -0.01 0.11 0.00 0.00 0.00 0.00 54.91 55.50 1wa8 h ALA 35 Cb 0.67 -0.02 -0.11 0.00 0.00 0.00 0.00 17.79 18.33 1wa8 h ALA 35 CO -0.35 -0.14 -0.20 0.78 0.00 0.00 0.00 179.25 179.34 1wa8 h GLY 36 N 0.12 0.23 1.64 0.00 0.00 0.21 0.51 103.07 105.78 1wa8 h GLY 36 Ca 0.12 0.26 -0.02 0.00 0.00 0.00 0.00 47.33 47.68 1wa8 h GLY 36 CO -0.01 -0.22 0.10 1.76 0.00 0.00 0.00 176.54 178.16 1wa8 h SER 37 N -0.07 0.43 0.19 0.19 0.02 -1.44 0.07 113.55 112.93 1wa8 h SER 37 Ca 0.25 -0.05 -0.01 0.00 -0.84 0.00 0.00 61.79 61.14 1wa8 h SER 37 Cb 0.46 -0.11 0.00 0.00 0.14 0.00 0.00 62.40 62.90 1wa8 h SER 37 CO -0.59 0.42 -0.09 -0.07 -1.14 0.00 0.00 176.83 175.36 1wa8 h LEU 38 N 0.47 -0.22 -1.75 5.07 -0.00 -0.22 -2.86 115.31 115.80 1wa8 h LEU 38 Ca 0.11 0.01 0.00 0.00 -0.00 0.00 0.00 57.88 58.00 1wa8 h LEU 38 Cb 0.16 0.06 0.00 0.00 -0.00 0.00 0.00 40.66 40.87 1wa8 h LEU 38 CO -0.01 -0.11 0.37 0.06 -0.00 0.00 0.00 178.44 178.75 1wa8 h GLN 39 N -0.35 0.00 -0.05 1.13 -0.00 -0.18 1.60 115.11 117.26 1wa8 h GLN 39 Ca -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.62 1wa8 h GLN 39 Cb 0.20 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.68 1wa8 h GLN 39 CO 0.04 0.00 0.00 0.41 -0.00 0.00 0.00 178.83 179.28 1wa8 n GLY 40 N -1.24 -0.44 3.47 0.06 0.00 0.00 -4.69 105.19 102.35 1wa8 n GLY 40 Ca -0.02 -0.29 -0.01 0.00 0.00 0.00 0.00 46.02 45.70 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 -1.95 0.53 -0.19 1.61 0.74 0.55 -5.02 119.66 115.93 1wa8 s GLN 41 Ca 0.36 1.28 -0.28 0.00 0.05 0.00 0.00 55.36 56.77 1wa8 s GLN 41 Cb 0.18 0.69 0.10 0.00 1.10 0.00 0.00 33.01 35.08 1wa8 s GLN 41 CO 0.29 -0.31 0.87 -1.58 -0.55 0.00 0.00 175.29 174.02 1wa8 s TRP 42 N 2.84 -0.55 0.00 1.67 0.52 -1.26 -4.75 118.94 117.41 1wa8 s TRP 42 Ca 0.01 1.16 0.00 0.00 0.02 0.00 0.00 56.10 57.29 1wa8 s TRP 42 Cb -0.13 0.38 0.00 0.00 -1.15 0.00 0.00 33.47 32.57 1wa8 s TRP 42 CO -0.18 -0.38 0.00 0.54 0.02 0.00 0.00 176.95 176.94 1wa8 n ARG 43 N 1.58 0.00 -3.78 4.98 5.12 -1.26 -4.87 116.66 118.43 1wa8 n ARG 43 Ca -0.14 0.00 -0.14 0.00 -1.93 0.00 0.00 57.85 55.64 1wa8 n ARG 43 Cb 0.57 -0.08 -0.16 0.00 -1.16 0.00 0.00 32.46 31.63 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 -0.51 0.07 0.00 -0.13 0.00 -1.26 -4.80 107.32 100.69 1wa8 s GLY 44 Ca 0.00 0.31 0.00 0.00 0.00 0.00 0.00 44.72 45.03 1wa8 s GLY 44 CO 0.00 0.63 0.00 0.00 0.00 0.00 0.00 173.10 173.73 1wa8 n ALA 45 N 4.02 0.00 -0.21 3.20 0.00 -1.26 -4.46 120.51 121.80 1wa8 n ALA 45 Ca -0.25 0.00 0.30 0.00 0.00 0.00 0.00 53.44 53.49 1wa8 n ALA 45 Cb 0.52 0.00 0.73 0.00 0.00 0.00 0.00 19.45 20.70 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 2.90 -0.18 0.00 0.00 -1.97 0.73 119.26 120.74 1wa8 h ALA 46 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1wa8 h ALA 46 Cb 0.00 0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1wa8 h ALA 46 CO 0.00 -1.19 0.00 0.41 0.00 0.00 0.00 179.25 178.47 1wa8 n GLY 47 N -1.72 -1.25 0.42 0.00 0.00 -1.26 -1.28 105.19 100.09 1wa8 n GLY 47 Ca 0.20 0.00 0.24 0.00 0.00 0.00 0.00 46.02 46.46 1wa8 n GLY 47 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 1wa8 h THR 48 N 0.00 0.56 0.03 2.61 1.35 -1.82 2.51 112.91 118.14 1wa8 h THR 48 Ca 0.00 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.86 1wa8 h THR 48 Cb 0.00 0.62 0.00 0.00 -1.73 0.00 0.00 68.15 67.04 1wa8 h THR 48 CO 0.00 0.00 -0.02 0.00 -0.25 0.00 0.00 175.52 175.25 1wa8 h ALA 49 N 1.58 -0.04 0.07 6.62 0.00 0.39 -2.31 119.26 125.57 1wa8 h ALA 49 Ca 0.32 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1wa8 h ALA 49 Cb 1.36 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.17 1wa8 h ALA 49 CO -0.00 -0.29 -0.03 0.00 0.00 0.00 0.00 179.25 178.92 1wa8 h ALA 50 N 0.44 -0.09 -1.34 0.00 0.00 0.52 -1.04 119.26 117.74 1wa8 h ALA 50 Ca -0.00 -0.02 0.47 0.00 0.00 0.00 0.00 54.91 55.35 1wa8 h ALA 50 Cb 0.47 0.03 -0.14 0.00 0.00 0.00 0.00 17.79 18.16 1wa8 h ALA 50 CO 0.01 -0.08 0.86 0.00 0.00 0.00 0.00 179.25 180.03 1wa8 n GLN 51 N -4.77 -0.04 0.05 0.00 -0.00 0.82 0.21 117.38 113.66 1wa8 n GLN 51 Ca -0.01 1.23 -0.21 0.00 -0.00 0.00 0.00 57.00 58.00 1wa8 n GLN 51 Cb 0.04 -2.41 -0.15 0.00 -0.00 0.00 0.00 30.24 27.72 1wa8 n GLN 51 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1wa8 h ALA 52 N 1.56 -0.02 0.32 2.61 0.00 -1.49 -2.45 119.26 119.79 1wa8 h ALA 52 Ca 0.86 -0.83 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1wa8 h ALA 52 Cb 2.76 0.22 -0.03 0.00 0.00 0.00 0.00 17.79 20.74 1wa8 h ALA 52 CO -0.46 0.55 -0.40 0.00 0.00 0.00 0.00 179.25 178.94 1wa8 h ALA 53 N 0.05 -0.83 0.09 0.00 0.00 0.38 0.30 119.26 119.25 1wa8 h ALA 53 Ca -0.20 -0.12 0.02 0.00 0.00 0.00 0.00 54.91 54.60 1wa8 h ALA 53 Cb 1.75 0.61 -0.03 0.00 0.00 0.00 0.00 17.79 20.12 1wa8 h ALA 53 CO 0.14 -1.01 -0.20 -0.24 0.00 0.00 0.00 179.25 177.94 1wa8 h VAL 54 N -0.77 0.55 -0.57 0.00 3.04 0.02 0.51 116.25 119.02 1wa8 h VAL 54 Ca -0.02 0.00 0.09 0.00 -1.01 0.00 0.00 66.70 65.76 1wa8 h VAL 54 Cb 0.71 0.55 -0.11 0.00 -2.01 0.00 0.00 31.29 30.44 1wa8 h VAL 54 CO -0.11 0.00 -0.39 0.58 -1.01 0.00 0.00 177.57 176.64 1wa8 h VAL 55 N -0.36 0.12 0.08 1.51 2.07 -1.10 1.29 116.25 119.87 1wa8 h VAL 55 Ca 0.03 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.55 1wa8 h VAL 55 Cb 0.39 0.12 -0.00 0.00 -1.52 0.00 0.00 31.29 30.28 1wa8 h VAL 55 CO -0.12 0.00 -0.06 0.03 0.02 0.00 0.00 177.57 177.44 1wa8 h ARG 56 N -0.21 -0.14 -0.76 1.57 3.08 0.08 -1.95 114.38 116.06 1wa8 h ARG 56 Ca 0.20 0.01 0.13 0.00 0.07 0.00 0.00 59.98 60.38 1wa8 h ARG 56 Cb 0.56 0.03 -0.05 0.00 0.08 0.00 0.00 29.97 30.59 1wa8 h ARG 56 CO -0.68 -0.09 0.50 0.35 -1.07 0.00 0.00 179.97 178.98 1wa8 h PHE 57 N -0.14 0.60 0.81 3.04 3.04 0.18 -1.58 116.94 122.90 1wa8 h PHE 57 Ca -0.00 0.02 -0.04 0.00 3.98 0.00 0.00 57.97 61.92 1wa8 h PHE 57 Cb 0.13 -0.19 0.01 0.00 2.56 0.00 0.00 35.95 38.45 1wa8 h PHE 57 CO -0.09 0.25 -0.39 1.96 -2.02 0.00 0.00 178.31 178.02 1wa8 h GLN 58 N 0.54 -1.05 -0.85 1.11 4.20 0.23 0.68 115.11 119.96 1wa8 h GLN 58 Ca 0.37 0.07 0.23 0.00 0.06 0.00 0.00 58.65 59.38 1wa8 h GLN 58 Cb 0.67 0.24 -0.04 0.00 0.30 0.00 0.00 27.48 28.65 1wa8 h GLN 58 CO -0.13 -0.69 0.60 0.93 -0.67 0.00 0.00 178.83 178.87 1wa8 h GLU 59 N -1.21 0.08 0.00 1.46 4.39 -0.85 0.91 114.58 119.36 1wa8 h GLU 59 Ca -0.11 -0.00 -0.19 0.00 0.34 0.00 0.00 59.36 59.39 1wa8 h GLU 59 Cb 0.85 -0.02 -0.03 0.00 -0.10 0.00 0.00 28.75 29.45 1wa8 h GLU 59 CO 0.18 0.05 -0.99 0.00 -1.16 0.00 0.00 179.01 177.10 1wa8 h ALA 60 N 1.59 0.50 -0.49 3.43 0.00 -0.88 -3.15 119.26 120.26 1wa8 h ALA 60 Ca 0.41 -0.86 0.06 0.00 0.00 0.00 0.00 54.91 54.52 1wa8 h ALA 60 Cb 1.51 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 19.22 1wa8 h ALA 60 CO -0.04 1.12 0.20 0.00 0.00 0.00 0.00 179.25 180.52 1wa8 h ALA 61 N 1.15 0.61 -0.48 0.00 0.00 0.70 0.15 119.26 121.39 1wa8 h ALA 61 Ca -0.05 0.05 -0.06 0.00 0.00 0.00 0.00 54.91 54.85 1wa8 h ALA 61 Cb 1.69 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 19.47 1wa8 h ALA 61 CO 0.10 -0.18 0.06 -0.91 0.00 0.00 0.00 179.25 178.32 1wa8 h ASN 62 N 0.39 0.78 -0.72 0.00 2.35 -1.51 -0.06 115.58 116.81 1wa8 h ASN 62 Ca 0.23 -0.27 0.10 0.00 -0.55 0.00 0.00 56.30 55.81 1wa8 h ASN 62 Cb 0.21 -0.21 -0.05 0.00 0.05 0.00 0.00 38.32 38.33 1wa8 h ASN 62 CO -0.21 0.85 0.47 0.50 -1.65 0.00 0.00 177.43 177.40 1wa8 h LYS 63 N 0.67 0.57 -0.03 0.81 1.63 -1.22 0.28 116.57 119.28 1wa8 h LYS 63 Ca 0.14 -0.03 -0.25 0.00 -0.85 0.00 0.00 60.65 59.65 1wa8 h LYS 63 Cb 0.42 -0.13 0.02 0.00 -0.60 0.00 0.00 32.23 31.94 1wa8 h LYS 63 CO 0.01 0.38 -0.99 1.96 -3.45 0.00 0.00 179.45 177.36 1wa8 h GLN 64 N 0.59 0.69 -0.85 1.90 1.08 -0.16 -1.99 115.11 116.37 1wa8 h GLN 64 Ca 0.33 -0.70 -0.03 0.00 -1.45 0.00 0.00 58.65 56.80 1wa8 h GLN 64 Cb 0.51 0.19 -0.04 0.00 -0.05 0.00 0.00 27.48 28.09 1wa8 h GLN 64 CO -0.11 1.29 0.41 0.87 -0.95 0.00 0.00 178.83 180.34 1wa8 h LYS 65 N 0.40 1.22 0.27 1.46 6.56 0.68 0.40 116.57 127.56 1wa8 h LYS 65 Ca -0.11 -0.18 -0.01 0.00 -1.06 0.00 0.00 60.65 59.29 1wa8 h LYS 65 Cb 1.63 -0.22 0.00 0.00 -0.57 0.00 0.00 32.23 33.07 1wa8 h LYS 65 CO 0.19 0.93 -0.13 0.37 -2.06 0.00 0.00 179.45 178.76 1wa8 h GLN 66 N 1.21 -0.35 0.00 3.15 5.75 -0.52 -1.39 115.11 122.96 1wa8 h GLN 66 Ca 0.29 0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.81 1wa8 h GLN 66 Cb 0.11 0.08 -0.00 0.00 1.07 0.00 0.00 27.48 28.74 1wa8 h GLN 66 CO -0.04 -0.03 -0.04 1.49 -2.65 0.00 0.00 178.83 177.56 1wa8 h GLU 67 N -0.68 0.00 0.33 1.69 4.22 -1.19 0.39 114.58 119.33 1wa8 h GLU 67 Ca -0.04 0.00 -0.02 0.00 0.08 0.00 0.00 59.36 59.39 1wa8 h GLU 67 Cb 0.47 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.73 1wa8 h GLU 67 CO 0.06 0.04 -0.16 -0.07 -2.18 0.00 0.00 179.01 176.70 1wa8 h LEU 68 N 0.00 -0.37 0.06 1.64 3.38 0.07 -2.44 115.31 117.65 1wa8 h LEU 68 Ca -0.00 -0.15 -0.00 0.00 0.09 0.00 0.00 57.88 57.82 1wa8 h LEU 68 Cb 0.14 0.10 0.00 0.00 0.09 0.00 0.00 40.66 40.99 1wa8 h LEU 68 CO 0.01 0.08 -0.03 -0.78 0.09 0.00 0.00 178.44 177.81 1wa8 h ASP 69 N -0.98 -0.07 -0.95 -0.43 3.58 -0.89 0.55 116.42 117.24 1wa8 h ASP 69 Ca -0.05 -0.20 0.29 0.00 0.42 0.00 0.00 57.03 57.50 1wa8 h ASP 69 Cb 0.50 0.02 -0.15 0.00 1.72 0.00 0.00 39.33 41.42 1wa8 h ASP 69 CO 0.07 0.16 0.39 1.05 -2.88 0.00 0.00 179.24 178.04 1wa8 h GLU 70 N -0.30 0.22 0.02 0.28 4.11 -0.34 2.79 114.58 121.36 1wa8 h GLU 70 Ca -0.01 -0.01 -0.00 0.00 0.07 0.00 0.00 59.36 59.41 1wa8 h GLU 70 Cb 0.26 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.46 1wa8 h GLU 70 CO 0.01 0.14 -0.01 0.82 0.07 0.00 0.00 179.01 180.05 1wa8 h ILE 71 N 0.22 1.06 -0.07 -1.06 2.04 -1.13 -0.45 117.51 118.11 1wa8 h ILE 71 Ca 0.66 -1.73 0.02 0.00 1.00 0.00 0.00 64.86 64.81 1wa8 h ILE 71 Cb 1.47 1.98 -0.00 0.00 -0.74 0.00 0.00 36.82 39.53 1wa8 h ILE 71 CO -0.67 0.35 0.24 -1.28 0.00 0.00 0.00 178.15 176.79 1wa8 h SER 72 N -0.98 0.00 0.35 1.72 0.87 0.17 0.26 113.55 115.93 1wa8 h SER 72 Ca -0.00 0.00 -0.32 0.00 -1.23 0.00 0.00 61.79 60.24 1wa8 h SER 72 Cb 0.59 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 62.50 1wa8 h SER 72 CO 0.00 0.00 -1.88 0.41 -0.53 0.00 0.00 176.83 174.83 1wa8 n THR 73 N -3.19 1.59 -0.04 2.23 -1.04 0.92 -3.76 114.28 110.99 1wa8 n THR 73 Ca -0.01 -0.78 -0.10 0.00 -2.04 0.00 0.00 64.05 61.12 1wa8 n THR 73 Cb 0.32 -1.05 -0.04 0.00 -1.82 0.00 0.00 70.33 67.75 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 -1.07 -0.56 8.00 2.35 0.13 0.15 115.58 124.59 1wa8 h ASN 74 Ca -0.36 0.16 0.03 0.00 -0.55 0.00 0.00 56.30 55.59 1wa8 h ASN 74 Cb 2.05 0.47 -0.04 0.00 0.05 0.00 0.00 38.32 40.85 1wa8 h ASN 74 CO 0.07 -0.36 0.33 0.40 -1.65 0.00 0.00 177.43 176.22 1wa8 h ILE 75 N -0.36 1.05 -0.98 2.81 5.03 -1.69 -0.08 117.51 123.28 1wa8 h ILE 75 Ca 0.12 -0.22 0.20 0.00 -0.12 0.00 0.00 64.86 64.83 1wa8 h ILE 75 Cb 0.55 0.34 -0.10 0.00 -3.03 0.00 0.00 36.82 34.58 1wa8 h ILE 75 CO -0.42 0.12 0.61 0.03 -0.68 0.00 0.00 178.15 177.82 1wa8 h ARG 76 N 0.65 0.65 0.00 2.37 3.08 -1.16 0.83 114.38 120.79 1wa8 h ARG 76 Ca 0.23 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.24 1wa8 h ARG 76 Cb 0.04 -0.15 0.00 0.00 0.08 0.00 0.00 29.97 29.94 1wa8 h ARG 76 CO -0.11 0.43 -0.01 1.96 -1.07 0.00 0.00 179.97 181.17 1wa8 h GLN 77 N 0.67 0.00 0.00 0.04 1.08 0.52 -3.09 115.11 114.32 1wa8 h GLN 77 Ca 0.55 0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.75 1wa8 h GLN 77 Cb 0.99 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.42 1wa8 h GLN 77 CO -0.32 0.00 -0.02 0.00 -0.95 0.00 0.00 178.83 177.54 1wa8 h ALA 78 N 2.07 1.10 0.00 3.87 0.00 0.25 -3.44 119.26 123.11 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 0.96 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.75 1wa8 h ALA 78 CO 0.00 0.02 0.00 0.41 0.00 0.00 0.00 179.25 179.68 1wa8 n GLY 79 N -0.83 1.72 3.33 0.00 0.00 -1.12 -4.96 105.19 103.33 1wa8 n GLY 79 Ca -0.02 0.00 -0.47 0.00 0.00 0.00 0.00 46.02 45.53 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 5.56 0.00 1.61 1.01 -1.19 -4.63 120.40 120.76 1wa8 s VAL 80 Ca 0.00 -2.36 0.00 0.00 0.00 0.00 0.00 61.98 59.62 1wa8 s VAL 80 Cb 0.00 -4.47 0.00 0.00 0.00 0.00 0.00 36.38 31.91 1wa8 s VAL 80 CO 0.00 -1.03 0.43 0.00 0.00 0.00 0.00 175.10 174.50 1wa8 n GLN 81 N 4.15 0.00 -3.00 2.72 10.64 -1.26 -4.45 117.38 126.19 1wa8 n GLN 81 Ca 0.12 -0.43 -0.01 0.00 -1.83 0.00 0.00 57.00 54.84 1wa8 n GLN 81 Cb 0.46 -0.43 -0.00 0.00 -0.86 0.00 0.00 30.24 29.41 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 -1.55 0.26 2.61 1.13 -1.26 -4.96 117.35 113.57 1wa8 s TYR 82 Ca 0.00 -0.06 0.00 0.00 -1.41 0.00 0.00 57.07 55.60 1wa8 s TYR 82 Cb 0.00 0.29 0.00 0.00 -1.10 0.00 0.00 41.96 41.15 1wa8 s TYR 82 CO 0.00 -1.12 0.00 0.45 -2.51 0.00 0.00 175.55 172.37 1wa8 n SER 83 N 3.78 -0.66 -0.03 -0.18 2.88 -1.26 -4.85 113.62 113.30 1wa8 n SER 83 Ca 0.13 0.45 -0.21 0.00 -1.33 0.00 0.00 58.87 57.91 1wa8 n SER 83 Cb 0.57 0.79 -0.13 0.00 -0.75 0.00 0.00 64.21 64.70 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 0.18 -2.17 -1.46 2.43 -1.92 -3.36 114.38 108.07 1wa8 h ARG 84 Ca 0.00 -0.30 -0.44 0.00 -0.81 0.00 0.00 59.98 58.43 1wa8 h ARG 84 Cb 0.00 0.11 -0.11 0.00 -0.42 0.00 0.00 29.97 29.55 1wa8 h ARG 84 CO 0.00 1.14 0.69 0.00 -1.51 0.00 0.00 179.97 180.29 1wa8 n ALA 85 N -3.10 6.58 0.21 2.80 0.00 -1.26 -4.41 120.51 121.33 1wa8 n ALA 85 Ca -0.29 -2.79 0.09 0.00 0.00 0.00 0.00 53.44 50.45 1wa8 n ALA 85 Cb 0.87 -2.40 0.38 0.00 0.00 0.00 0.00 19.45 18.30 1wa8 n ALA 85 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1wa8 h ASP 86 N 3.38 0.00 -0.64 0.00 -0.00 -1.92 -2.43 116.42 114.80 1wa8 h ASP 86 Ca 0.40 0.00 0.00 0.00 -0.00 0.00 0.00 57.03 57.43 1wa8 h ASP 86 Cb 0.91 0.00 0.00 0.00 -0.00 0.00 0.00 39.33 40.24 1wa8 h ASP 86 CO 0.81 0.26 0.00 -1.84 -0.00 0.00 0.00 179.24 178.46 1wa8 n GLU 87 N -3.35 2.63 -0.30 0.28 0.00 -1.26 -4.50 120.64 114.14 1wa8 n GLU 87 Ca 0.01 -2.52 0.10 0.00 0.00 0.00 0.00 57.16 54.75 1wa8 n GLU 87 Cb 0.48 -1.55 0.24 0.00 0.00 0.00 0.00 31.44 30.61 1wa8 n GLU 87 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.13 178.62 1wa8 h GLU 88 N 4.29 0.09 -0.69 3.44 4.57 -1.77 0.42 114.58 124.92 1wa8 h GLU 88 Ca 0.00 -0.01 0.14 0.00 -1.18 0.00 0.00 59.36 58.31 1wa8 h GLU 88 Cb 0.97 -0.02 -0.13 0.00 -0.16 0.00 0.00 28.75 29.41 1wa8 h GLU 88 CO 0.00 0.06 -0.18 1.96 -1.18 0.00 0.00 179.01 179.67 1wa8 h GLN 89 N 0.09 -0.01 -0.32 1.92 4.20 -1.82 1.38 115.11 120.54 1wa8 h GLN 89 Ca 0.51 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 59.22 1wa8 h GLN 89 Cb 1.00 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.77 1wa8 h GLN 89 CO -0.77 -0.00 0.17 0.37 -0.67 0.00 0.00 178.83 177.93 1wa8 h GLN 90 N -0.01 0.45 -0.37 1.46 4.15 -0.55 -0.58 115.11 119.67 1wa8 h GLN 90 Ca 0.33 -0.06 -0.03 0.00 0.77 0.00 0.00 58.65 59.66 1wa8 h GLN 90 Cb 0.51 -0.09 -0.02 0.00 0.21 0.00 0.00 27.48 28.10 1wa8 h GLN 90 CO -0.72 0.40 0.11 0.37 -1.93 0.00 0.00 178.83 177.06 1wa8 h GLN 91 N 0.39 0.54 0.52 1.69 4.15 0.18 -2.88 115.11 119.70 1wa8 h GLN 91 Ca 0.11 -0.08 -0.03 0.00 0.77 0.00 0.00 58.65 59.42 1wa8 h GLN 91 Cb 0.08 -0.10 0.01 0.00 0.21 0.00 0.00 27.48 27.68 1wa8 h GLN 91 CO -0.02 0.48 -0.25 0.00 -1.93 0.00 0.00 178.83 177.12 1wa8 h ALA 92 N 1.59 -0.70 -0.15 3.38 0.00 0.23 -3.14 119.26 120.46 1wa8 h ALA 92 Ca 0.13 -0.19 -0.55 0.00 0.00 0.00 0.00 54.91 54.29 1wa8 h ALA 92 Cb 0.18 0.27 -0.04 0.00 0.00 0.00 0.00 17.79 18.20 1wa8 h ALA 92 CO -0.01 -0.77 2.32 -0.11 0.00 0.00 0.00 179.25 180.68 1wa8 n LEU 93 N -5.30 7.63 -0.45 0.00 0.00 -0.28 -3.72 117.00 114.87 1wa8 n LEU 93 Ca -0.11 -4.15 0.00 0.00 0.00 0.00 0.00 56.01 51.75 1wa8 n LEU 93 Cb 0.32 -1.47 0.00 0.00 0.00 0.00 0.00 43.42 42.28 1wa8 n LEU 93 CO 0.32 1.96 0.26 -0.24 0.00 0.00 0.00 177.39 179.68 1wa8 n SER 94 N 2.79 0.05 -0.06 1.96 2.88 -1.19 -4.81 113.62 115.24 1wa8 n SER 94 Ca 0.65 -1.95 -0.13 0.00 -1.33 0.00 0.00 58.87 56.11 1wa8 n SER 94 Cb 0.42 -0.19 -0.14 0.00 -0.75 0.00 0.00 64.21 63.55 1wa8 n SER 94 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1wa8 n SER 95 N -0.03 1.02 -1.37 -3.46 7.64 -1.24 -4.09 113.62 112.09 1wa8 n SER 95 Ca 0.00 0.13 0.06 0.00 1.01 0.00 0.00 58.87 60.07 1wa8 n SER 95 Cb 0.68 0.08 0.27 0.00 -1.01 0.00 0.00 64.21 64.24 1wa8 n SER 95 CO 0.00 0.00 0.00 1.67 -3.01 0.00 0.00 175.04 173.70 1wa8 n GLN 96 N -3.07 3.42 -3.89 1.43 0.00 -1.26 -4.91 117.38 109.11 1wa8 n GLN 96 Ca -0.31 -2.13 -0.21 0.00 -0.00 0.00 0.00 57.00 54.35 1wa8 n GLN 96 Cb 1.08 -1.91 -0.03 0.00 0.00 0.00 0.00 30.24 29.37 1wa8 n GLN 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1wa8 s MET 97 N -2.04 2.90 2.42 3.69 0.23 -1.26 -5.00 119.30 120.25 1wa8 s MET 97 Ca 0.37 -1.13 0.00 0.00 -1.03 0.00 0.00 55.69 53.90 1wa8 s MET 97 Cb 0.27 -2.58 0.00 0.00 -1.53 0.00 0.00 34.83 30.98 1wa8 s MET 97 CO 0.14 0.22 0.00 0.41 -2.03 0.00 0.00 175.02 173.76 1wa8 n GLY 98 N -1.34 -0.32 0.77 3.16 0.00 -1.26 -5.07 105.19 101.13 1wa8 n GLY 98 Ca -0.04 -1.25 0.10 0.00 0.00 0.00 0.00 46.02 44.82 1wa8 n GLY 98 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 173.32 175.29