#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 -3.42 0.00 2.13 -1.26 -4.92 120.64 113.16 1wa8 n GLU 2 Ca 0.00 0.00 -0.38 0.00 0.66 0.00 0.00 57.16 57.44 1wa8 n GLU 2 Cb 0.00 -0.40 -0.04 0.00 0.27 0.00 0.00 31.44 31.27 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.33 -0.41 0.00 0.00 177.13 175.39 1wa8 n MET 3 N -3.48 3.16 -0.08 5.31 2.81 -1.26 -4.71 117.12 118.87 1wa8 n MET 3 Ca 0.00 -4.52 -0.05 0.00 -1.81 0.00 0.00 57.70 51.31 1wa8 n MET 3 Cb 0.00 -2.43 -0.16 0.00 -0.71 0.00 0.00 33.22 29.92 1wa8 n MET 3 CO 0.00 0.00 0.00 0.36 1.51 0.00 0.00 175.97 177.84 1wa8 n LYS 4 N 1.93 0.74 0.00 0.03 2.85 -1.26 -4.35 118.16 118.10 1wa8 n LYS 4 Ca 0.24 -0.05 0.06 0.00 -1.05 0.00 0.00 58.31 57.51 1wa8 n LYS 4 Cb 0.37 -1.51 0.00 0.00 -0.65 0.00 0.00 35.03 33.24 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 -2.62 0.00 -1.51 0.58 -2.24 -1.26 -4.85 114.28 102.38 1wa8 n THR 5 Ca -0.26 -0.38 -0.59 0.00 -2.27 0.00 0.00 64.05 60.55 1wa8 n THR 5 Cb 1.01 1.15 -0.08 0.00 -2.10 0.00 0.00 70.33 70.31 1wa8 n THR 5 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 1wa8 n ASP 6 N -0.14 0.31 -0.01 3.42 3.85 -1.26 -4.56 116.55 118.16 1wa8 n ASP 6 Ca 0.05 1.12 0.23 0.00 -0.71 0.00 0.00 54.79 55.49 1wa8 n ASP 6 Cb 0.26 -0.87 0.67 0.00 -1.35 0.00 0.00 41.12 39.83 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 3.41 2.39 -0.13 2.12 0.00 -1.90 0.62 119.26 125.78 1wa8 h ALA 7 Ca -0.47 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.41 1wa8 h ALA 7 Cb 1.36 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.19 1wa8 h ALA 7 CO 0.71 -0.99 0.05 0.00 0.00 0.00 0.00 179.25 179.02 1wa8 h ALA 8 N 1.24 0.17 -0.19 0.00 0.00 -1.84 0.82 119.26 119.46 1wa8 h ALA 8 Ca 0.29 -0.10 -0.11 0.00 0.00 0.00 0.00 54.91 54.99 1wa8 h ALA 8 Cb 1.64 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.37 1wa8 h ALA 8 CO -0.00 -0.24 -0.37 0.00 0.00 0.00 0.00 179.25 178.64 1wa8 h THR 9 N 0.05 1.30 0.30 0.00 1.03 -0.12 -0.89 112.91 114.59 1wa8 h THR 9 Ca 0.04 -1.48 -0.01 0.00 -0.01 0.00 0.00 66.41 64.95 1wa8 h THR 9 Cb 0.18 1.56 0.00 0.00 -1.07 0.00 0.00 68.15 68.81 1wa8 h THR 9 CO -0.00 0.46 -0.15 -0.07 -0.01 0.00 0.00 175.52 175.75 1wa8 h LEU 10 N 0.36 -0.35 -2.11 0.00 3.38 -0.88 -2.89 115.31 112.82 1wa8 h LEU 10 Ca 0.04 -0.19 0.07 0.00 0.09 0.00 0.00 57.88 57.89 1wa8 h LEU 10 Cb 0.82 0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.65 1wa8 h LEU 10 CO 0.07 0.09 0.22 0.00 0.09 0.00 0.00 178.44 178.90 1wa8 h ALA 11 N -0.42 2.07 -0.71 1.53 0.00 0.67 3.34 119.26 125.75 1wa8 h ALA 11 Ca -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 1wa8 h ALA 11 Cb 0.52 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.29 1wa8 h ALA 11 CO 0.07 -0.35 0.40 0.37 0.00 0.00 0.00 179.25 179.74 1wa8 h GLN 12 N 0.00 0.98 0.02 0.00 4.15 -0.96 -0.53 115.11 118.77 1wa8 h GLN 12 Ca 0.12 -0.11 -0.38 0.00 0.77 0.00 0.00 58.65 59.05 1wa8 h GLN 12 Cb 0.56 -0.20 -0.06 0.00 0.21 0.00 0.00 27.48 27.99 1wa8 h GLN 12 CO -0.00 0.72 -2.38 0.39 -1.93 0.00 0.00 178.83 175.63 1wa8 n GLU 13 N -4.50 0.67 0.08 1.69 -0.58 0.12 -4.29 120.64 113.82 1wa8 n GLU 13 Ca 0.06 0.15 -0.12 0.00 -0.42 0.00 0.00 57.16 56.83 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 0.14 -0.43 -1.07 0.62 0.00 0.60 0.53 119.26 119.64 1wa8 h ALA 14 Ca -0.55 -0.02 0.31 0.00 0.00 0.00 0.00 54.91 54.66 1wa8 h ALA 14 Cb 1.96 0.50 -0.04 0.00 0.00 0.00 0.00 17.79 20.21 1wa8 h ALA 14 CO -0.04 -0.81 0.82 0.78 0.00 0.00 0.00 179.25 180.00 1wa8 h GLY 15 N -0.46 0.00 1.11 0.00 0.00 -1.24 0.88 103.07 103.37 1wa8 h GLY 15 Ca 0.05 0.00 -0.31 0.00 0.00 0.00 0.00 47.33 47.07 1wa8 h GLY 15 CO -0.22 0.00 -1.62 -0.57 0.00 0.00 0.00 176.54 174.13 1wa8 h ASN 16 N 0.00 0.37 0.55 0.19 -1.24 -1.00 -3.37 115.58 111.09 1wa8 h ASN 16 Ca 0.51 -0.57 -0.03 0.00 0.71 0.00 0.00 56.30 56.93 1wa8 h ASN 16 Cb 2.15 -0.12 0.00 0.00 0.73 0.00 0.00 38.32 41.08 1wa8 h ASN 16 CO -0.01 1.48 -0.29 0.15 -1.29 0.00 0.00 177.43 177.48 1wa8 h PHE 17 N 0.06 -0.74 -1.25 0.67 3.57 0.55 -2.27 116.94 117.53 1wa8 h PHE 17 Ca -0.28 -0.01 0.44 0.00 3.53 0.00 0.00 57.97 61.65 1wa8 h PHE 17 Cb 2.02 0.25 -0.13 0.00 2.79 0.00 0.00 35.95 40.88 1wa8 h PHE 17 CO 0.06 -0.45 0.79 0.39 -2.23 0.00 0.00 178.31 176.87 1wa8 n GLU 18 N -5.43 -0.04 -0.08 1.11 1.02 0.06 0.25 120.64 117.54 1wa8 n GLU 18 Ca -0.12 1.19 -0.11 0.00 -0.02 0.00 0.00 57.16 58.09 1wa8 n GLU 18 Cb 0.32 -2.31 -0.05 0.00 -0.02 0.00 0.00 31.44 29.38 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 -0.39 3.49 2.43 -1.57 -0.53 114.38 118.22 1wa8 h ARG 19 Ca 0.82 -0.14 0.00 0.00 -0.81 0.00 0.00 59.98 59.85 1wa8 h ARG 19 Cb 2.59 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 32.09 1wa8 h ARG 19 CO -0.47 0.62 0.25 0.82 -1.51 0.00 0.00 179.97 179.68 1wa8 h ILE 20 N 0.17 1.11 0.28 1.20 2.04 0.36 0.13 117.51 122.81 1wa8 h ILE 20 Ca 0.06 -0.22 -0.00 0.00 1.00 0.00 0.00 64.86 65.70 1wa8 h ILE 20 Cb 0.44 0.55 -0.02 0.00 -0.74 0.00 0.00 36.82 37.06 1wa8 h ILE 20 CO 0.02 0.11 -0.26 0.77 0.00 0.00 0.00 178.15 178.79 1wa8 h SER 21 N 0.53 -0.68 0.47 1.72 4.64 -0.87 0.63 113.55 120.00 1wa8 h SER 21 Ca 0.14 0.06 -0.01 0.00 -0.47 0.00 0.00 61.79 61.51 1wa8 h SER 21 Cb -0.04 0.23 -0.02 0.00 -0.31 0.00 0.00 62.40 62.25 1wa8 h SER 21 CO -0.03 -0.38 -0.50 1.23 -0.87 0.00 0.00 176.83 176.28 1wa8 h GLY 22 N -0.56 -1.23 0.20 -0.77 0.00 -0.85 0.24 103.07 100.10 1wa8 h GLY 22 Ca -0.01 0.58 0.08 0.00 0.00 0.00 0.00 47.33 47.98 1wa8 h GLY 22 CO -0.04 -0.36 -0.12 -0.55 0.00 0.00 0.00 176.54 175.46 1wa8 h ASP 23 N -0.98 -0.44 -0.88 0.19 5.19 -0.66 1.26 116.42 120.11 1wa8 h ASP 23 Ca -0.06 0.12 0.17 0.00 -0.62 0.00 0.00 57.03 56.64 1wa8 h ASP 23 Cb 0.86 0.26 -0.07 0.00 0.18 0.00 0.00 39.33 40.57 1wa8 h ASP 23 CO -0.08 -0.16 0.57 0.25 -3.12 0.00 0.00 179.24 176.70 1wa8 h LEU 24 N -0.05 0.54 0.02 1.55 5.85 0.66 0.30 115.31 124.19 1wa8 h LEU 24 Ca 0.18 0.04 -0.22 0.00 0.84 0.00 0.00 57.88 58.72 1wa8 h LEU 24 Cb 0.32 -0.06 0.02 0.00 0.37 0.00 0.00 40.66 41.31 1wa8 h LEU 24 CO -0.40 0.25 -0.89 0.50 -0.34 0.00 0.00 178.44 177.56 1wa8 h LYS 25 N 0.56 0.56 -0.66 1.25 3.64 0.31 -1.49 116.57 120.73 1wa8 h LYS 25 Ca 0.45 -0.64 0.06 0.00 -1.27 0.00 0.00 60.65 59.26 1wa8 h LYS 25 Cb 0.90 0.19 -0.06 0.00 -0.41 0.00 0.00 32.23 32.85 1wa8 h LYS 25 CO -0.19 1.25 0.36 1.15 -2.27 0.00 0.00 179.45 179.74 1wa8 h THR 26 N 0.15 0.94 -0.18 1.00 2.02 0.38 0.48 112.91 117.70 1wa8 h THR 26 Ca -0.12 -0.22 -0.10 0.00 0.77 0.00 0.00 66.41 66.74 1wa8 h THR 26 Cb 1.58 0.23 -0.00 0.00 -1.74 0.00 0.00 68.15 68.22 1wa8 h THR 26 CO 0.17 0.12 -0.26 1.56 0.37 0.00 0.00 175.52 177.48 1wa8 h GLN 27 N 0.66 0.50 -0.98 6.66 1.08 -0.57 -0.17 115.11 122.28 1wa8 h GLN 27 Ca 0.30 -0.29 0.05 0.00 -1.45 0.00 0.00 58.65 57.26 1wa8 h GLN 27 Cb 0.21 0.02 -0.06 0.00 -0.05 0.00 0.00 27.48 27.61 1wa8 h GLN 27 CO -0.20 0.89 0.64 0.82 -0.95 0.00 0.00 178.83 180.03 1wa8 h ILE 28 N 0.15 1.14 -0.33 2.54 2.04 -0.69 0.15 117.51 122.51 1wa8 h ILE 28 Ca 0.02 -0.41 -0.15 0.00 1.00 0.00 0.00 64.86 65.32 1wa8 h ILE 28 Cb 0.83 -0.17 -0.00 0.00 -0.74 0.00 0.00 36.82 36.74 1wa8 h ILE 28 CO 0.06 0.22 -0.37 0.44 0.00 0.00 0.00 178.15 178.50 1wa8 h ASP 29 N 1.20 0.90 -0.55 1.72 3.32 0.05 -1.42 116.42 121.64 1wa8 h ASP 29 Ca 0.40 -0.48 0.06 0.00 0.02 0.00 0.00 57.03 57.03 1wa8 h ASP 29 Cb 0.07 -0.25 -0.05 0.00 0.22 0.00 0.00 39.33 39.31 1wa8 h ASP 29 CO -0.14 1.20 0.27 1.56 -1.72 0.00 0.00 179.24 180.41 1wa8 h GLN 30 N 0.62 0.49 0.28 3.56 4.20 0.15 -0.04 115.11 124.37 1wa8 h GLN 30 Ca 0.05 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 58.71 1wa8 h GLN 30 Cb 0.96 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 28.63 1wa8 h GLN 30 CO 0.09 0.33 -0.13 0.28 -0.67 0.00 0.00 178.83 178.72 1wa8 h VAL 31 N 0.51 0.77 -0.85 -0.54 2.07 -0.93 0.80 116.25 118.08 1wa8 h VAL 31 Ca 0.25 -0.45 0.22 0.00 0.82 0.00 0.00 66.70 67.55 1wa8 h VAL 31 Cb 0.20 1.01 -0.14 0.00 -1.52 0.00 0.00 31.29 30.84 1wa8 h VAL 31 CO -0.19 0.09 0.21 -0.33 0.02 0.00 0.00 177.57 177.37 1wa8 h GLU 32 N -0.61 0.20 0.08 1.57 5.08 -0.86 2.05 114.58 122.10 1wa8 h GLU 32 Ca -0.04 -0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.31 1wa8 h GLU 32 Cb 0.44 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.64 1wa8 h GLU 32 CO 0.06 0.13 -0.04 1.03 -1.00 0.00 0.00 179.01 179.20 1wa8 h SER 33 N 0.21 -0.09 -0.67 1.42 0.87 -0.83 -3.15 113.55 111.31 1wa8 h SER 33 Ca 0.52 -0.51 0.11 0.00 -1.23 0.00 0.00 61.79 60.69 1wa8 h SER 33 Cb 1.03 0.02 -0.08 0.00 -0.44 0.00 0.00 62.40 62.93 1wa8 h SER 33 CO -0.64 0.55 0.24 0.74 -0.53 0.00 0.00 176.83 177.19 1wa8 h THR 34 N -0.84 0.71 -0.82 2.23 2.02 0.19 0.33 112.91 116.73 1wa8 h THR 34 Ca -0.01 -0.14 0.19 0.00 0.77 0.00 0.00 66.41 67.22 1wa8 h THR 34 Cb 0.60 0.27 -0.05 0.00 -1.74 0.00 0.00 68.15 67.22 1wa8 h THR 34 CO 0.02 0.07 0.56 0.00 0.37 0.00 0.00 175.52 176.54 1wa8 h ALA 35 N 1.48 2.28 -0.74 6.16 0.00 0.32 -0.42 119.26 128.34 1wa8 h ALA 35 Ca 0.35 0.00 0.16 0.00 0.00 0.00 0.00 54.91 55.43 1wa8 h ALA 35 Cb 0.48 -0.02 -0.13 0.00 0.00 0.00 0.00 17.79 18.12 1wa8 h ALA 35 CO -0.36 -0.53 0.00 0.78 0.00 0.00 0.00 179.25 179.15 1wa8 h GLY 36 N 0.33 0.81 1.70 0.00 0.00 -0.28 0.80 103.07 106.42 1wa8 h GLY 36 Ca 0.41 0.11 -0.07 0.00 0.00 0.00 0.00 47.33 47.78 1wa8 h GLY 36 CO -0.12 -0.27 -0.18 1.76 0.00 0.00 0.00 176.54 177.73 1wa8 h SER 37 N 0.11 0.35 0.35 0.19 0.02 -1.14 -0.46 113.55 112.96 1wa8 h SER 37 Ca 0.40 -0.09 -0.02 0.00 -0.84 0.00 0.00 61.79 61.24 1wa8 h SER 37 Cb 0.69 -0.09 0.00 0.00 0.14 0.00 0.00 62.40 63.14 1wa8 h SER 37 CO -0.65 0.55 -0.17 -0.07 -1.14 0.00 0.00 176.83 175.36 1wa8 h LEU 38 N 0.34 -0.39 -1.93 5.07 -0.00 0.40 -2.10 115.31 116.69 1wa8 h LEU 38 Ca 0.06 0.01 0.12 0.00 -0.00 0.00 0.00 57.88 58.08 1wa8 h LEU 38 Cb 0.51 0.10 -0.02 0.00 -0.00 0.00 0.00 40.66 41.26 1wa8 h LEU 38 CO 0.03 -0.17 0.48 0.06 -0.00 0.00 0.00 178.44 178.84 1wa8 h GLN 39 N -0.69 0.00 -0.05 1.13 -0.00 -0.02 1.81 115.11 117.30 1wa8 h GLN 39 Ca -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.60 1wa8 h GLN 39 Cb 0.36 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.84 1wa8 h GLN 39 CO 0.08 0.00 0.00 0.41 -0.00 0.00 0.00 178.83 179.32 1wa8 n GLY 40 N -1.49 -0.20 2.74 0.06 0.00 -0.19 -4.63 105.19 101.48 1wa8 n GLY 40 Ca 0.08 -0.36 -0.19 0.00 0.00 0.00 0.00 46.02 45.55 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 0.25 0.16 1.61 -0.44 0.62 -5.01 119.66 114.89 1wa8 s GLN 41 Ca 0.37 0.00 -0.24 0.00 -2.50 0.00 0.00 55.36 52.99 1wa8 s GLN 41 Cb 0.20 -0.97 0.06 0.00 -1.64 0.00 0.00 33.01 30.66 1wa8 s GLN 41 CO 0.31 -0.84 0.82 -1.58 0.50 0.00 0.00 175.29 174.50 1wa8 s TRP 42 N 2.32 -0.26 -0.24 1.67 0.23 -1.25 -4.73 118.94 116.68 1wa8 s TRP 42 Ca 0.08 -0.04 -0.12 0.00 -2.03 0.00 0.00 56.10 53.99 1wa8 s TRP 42 Cb -0.15 0.63 -0.10 0.00 0.03 0.00 0.00 33.47 33.87 1wa8 s TRP 42 CO -0.23 -0.89 -0.31 0.54 0.96 0.00 0.00 176.95 177.02 1wa8 n ARG 43 N -0.41 0.51 0.00 4.98 5.12 -1.26 -4.93 116.66 120.67 1wa8 n ARG 43 Ca -0.08 0.22 0.00 0.00 -1.93 0.00 0.00 57.85 56.06 1wa8 n ARG 43 Cb 0.61 -1.35 0.00 0.00 -1.16 0.00 0.00 32.46 30.56 1wa8 n ARG 43 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wa8 n GLY 44 N 1.51 -2.12 0.37 -0.13 0.00 -1.26 -4.92 105.19 98.64 1wa8 n GLY 44 Ca -0.47 0.69 -0.14 0.00 0.00 0.00 0.00 46.02 46.10 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 1.60 -1.10 -0.61 4.61 0.00 -1.99 0.96 119.26 122.74 1wa8 h ALA 45 Ca 0.00 -0.16 0.18 0.00 0.00 0.00 0.00 54.91 54.93 1wa8 h ALA 45 Cb 0.00 0.55 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 1wa8 h ALA 45 CO 0.00 -1.10 0.64 0.00 0.00 0.00 0.00 179.25 178.79 1wa8 h ALA 46 N -1.23 2.38 0.08 0.00 0.00 -1.97 0.59 119.26 119.11 1wa8 h ALA 46 Ca -0.06 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.83 1wa8 h ALA 46 Cb 0.67 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.50 1wa8 h ALA 46 CO 0.00 -0.95 -0.04 0.78 0.00 0.00 0.00 179.25 179.04 1wa8 h GLY 47 N 0.00 -0.11 1.57 0.00 0.00 -1.40 -0.88 103.07 102.25 1wa8 h GLY 47 Ca 0.29 0.04 0.06 0.00 0.00 0.00 0.00 47.33 47.72 1wa8 h GLY 47 CO -0.00 -0.04 0.16 -0.91 0.00 0.00 0.00 176.54 175.74 1wa8 h THR 48 N -0.19 0.82 -0.04 4.70 1.35 -0.11 1.65 112.91 121.10 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 0.08 0.89 -0.00 0.00 -1.73 0.00 0.00 68.15 67.39 1wa8 h THR 48 CO 0.02 0.00 -0.01 0.00 -0.25 0.00 0.00 175.52 175.28 1wa8 h ALA 49 N 1.88 0.06 0.08 6.62 0.00 0.10 -1.63 119.26 126.37 1wa8 h ALA 49 Ca 0.10 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.81 1wa8 h ALA 49 Cb 0.41 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1wa8 h ALA 49 CO -0.00 -0.25 -0.04 0.00 0.00 0.00 0.00 179.25 178.96 1wa8 h ALA 50 N 0.67 -0.13 -1.40 0.00 0.00 0.05 -1.63 119.26 116.83 1wa8 h ALA 50 Ca 0.01 -0.02 0.48 0.00 0.00 0.00 0.00 54.91 55.38 1wa8 h ALA 50 Cb 0.38 0.04 -0.14 0.00 0.00 0.00 0.00 17.79 18.07 1wa8 h ALA 50 CO 0.00 -0.12 0.90 0.94 0.00 0.00 0.00 179.25 180.98 1wa8 n GLN 51 N -4.35 -0.03 -0.01 0.00 0.00 0.55 0.19 117.38 113.72 1wa8 n GLN 51 Ca -0.01 1.25 -0.16 0.00 -0.00 0.00 0.00 57.00 58.07 1wa8 n GLN 51 Cb 0.04 -2.47 -0.13 0.00 0.00 0.00 0.00 30.24 27.69 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 1.57 -0.00 0.30 1.69 0.00 -1.36 -2.13 119.26 119.32 1wa8 h ALA 52 Ca 0.88 -0.55 0.00 0.00 0.00 0.00 0.00 54.91 55.25 1wa8 h ALA 52 Cb 2.87 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 20.66 1wa8 h ALA 52 CO -0.45 0.18 -0.46 0.00 0.00 0.00 0.00 179.25 178.51 1wa8 h ALA 53 N 0.17 -0.95 0.04 0.00 0.00 0.31 0.13 119.26 118.96 1wa8 h ALA 53 Ca -0.06 -0.13 0.03 0.00 0.00 0.00 0.00 54.91 54.75 1wa8 h ALA 53 Cb 1.21 0.72 -0.05 0.00 0.00 0.00 0.00 17.79 19.68 1wa8 h ALA 53 CO 0.08 -1.09 -0.34 -0.24 0.00 0.00 0.00 179.25 177.66 1wa8 h VAL 54 N -0.82 0.28 -0.80 0.00 3.04 -0.38 0.49 116.25 118.06 1wa8 h VAL 54 Ca -0.02 0.00 0.11 0.00 -1.01 0.00 0.00 66.70 65.78 1wa8 h VAL 54 Cb 0.77 0.28 -0.13 0.00 -2.01 0.00 0.00 31.29 30.21 1wa8 h VAL 54 CO -0.16 0.00 -0.44 0.58 -1.01 0.00 0.00 177.57 176.54 1wa8 h VAL 55 N -0.52 0.05 0.05 1.51 2.07 -1.01 1.54 116.25 119.95 1wa8 h VAL 55 Ca 0.05 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.57 1wa8 h VAL 55 Cb 0.58 0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 30.39 1wa8 h VAL 55 CO -0.25 0.00 -0.06 0.03 0.02 0.00 0.00 177.57 177.31 1wa8 h ARG 56 N -0.11 -0.14 -0.79 1.57 -0.00 0.01 -1.96 114.38 112.96 1wa8 h ARG 56 Ca 0.24 0.01 0.11 0.00 -0.50 0.00 0.00 59.98 59.84 1wa8 h ARG 56 Cb 0.55 0.03 -0.06 0.00 0.00 0.00 0.00 29.97 30.49 1wa8 h ARG 56 CO -0.83 -0.09 0.52 0.35 0.00 0.00 0.00 179.97 179.92 1wa8 h PHE 57 N -0.14 0.72 0.83 3.04 3.57 0.28 -1.37 116.94 123.86 1wa8 h PHE 57 Ca 0.01 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.49 1wa8 h PHE 57 Cb 0.14 -0.23 0.01 0.00 2.79 0.00 0.00 35.95 38.66 1wa8 h PHE 57 CO -0.11 0.32 -0.40 1.96 -2.23 0.00 0.00 178.31 177.85 1wa8 h GLN 58 N 0.65 -1.07 -0.38 1.11 4.20 0.28 0.53 115.11 120.44 1wa8 h GLN 58 Ca 0.38 0.07 0.11 0.00 0.06 0.00 0.00 58.65 59.27 1wa8 h GLN 58 Cb 0.57 0.24 -0.02 0.00 0.30 0.00 0.00 27.48 28.57 1wa8 h GLN 58 CO -0.15 -0.71 0.33 0.93 -0.67 0.00 0.00 178.83 178.57 1wa8 h GLU 59 N -1.13 0.00 0.00 1.46 4.39 -0.86 0.62 114.58 119.07 1wa8 h GLU 59 Ca -0.11 0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.42 1wa8 h GLU 59 Cb 0.85 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.48 1wa8 h GLU 59 CO 0.19 0.00 -0.87 0.00 -1.16 0.00 0.00 179.01 177.16 1wa8 h ALA 60 N 1.70 0.55 0.89 3.43 0.00 -0.58 -3.15 119.26 122.09 1wa8 h ALA 60 Ca 0.18 -0.74 -0.04 0.00 0.00 0.00 0.00 54.91 54.31 1wa8 h ALA 60 Cb 0.84 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.60 1wa8 h ALA 60 CO -0.00 0.97 -0.48 0.00 0.00 0.00 0.00 179.25 179.74 1wa8 h ALA 61 N 1.26 -1.32 -0.61 0.00 0.00 0.55 0.11 119.26 119.25 1wa8 h ALA 61 Ca -0.04 -0.27 0.11 0.00 0.00 0.00 0.00 54.91 54.71 1wa8 h ALA 61 Cb 1.60 0.55 -0.09 0.00 0.00 0.00 0.00 17.79 19.86 1wa8 h ALA 61 CO 0.09 -1.25 0.15 -2.95 0.00 0.00 0.00 179.25 175.29 1wa8 h ASN 62 N -1.26 0.04 -0.73 0.00 7.08 -1.59 0.57 115.58 119.68 1wa8 h ASN 62 Ca -0.12 0.11 0.12 0.00 -3.08 0.00 0.00 56.30 53.33 1wa8 h ASN 62 Cb 0.98 0.14 -0.05 0.00 -2.08 0.00 0.00 38.32 37.32 1wa8 h ASN 62 CO 0.17 0.02 0.48 0.50 -2.08 0.00 0.00 177.43 176.52 1wa8 h LYS 63 N 0.28 0.50 -0.11 4.14 1.63 -1.45 0.16 116.57 121.73 1wa8 h LYS 63 Ca 0.32 -0.03 -0.23 0.00 -0.85 0.00 0.00 60.65 59.86 1wa8 h LYS 63 Cb 0.48 -0.11 0.01 0.00 -0.60 0.00 0.00 32.23 32.01 1wa8 h LYS 63 CO -0.40 0.33 -0.84 1.96 -3.45 0.00 0.00 179.45 177.06 1wa8 h GLN 64 N 0.52 0.75 -0.53 1.90 1.08 0.26 -2.38 115.11 116.71 1wa8 h GLN 64 Ca 0.35 -0.65 -0.03 0.00 -1.45 0.00 0.00 58.65 56.87 1wa8 h GLN 64 Cb 0.64 0.15 -0.03 0.00 -0.05 0.00 0.00 27.48 28.19 1wa8 h GLN 64 CO -0.12 1.25 0.20 0.87 -0.95 0.00 0.00 178.83 180.09 1wa8 h LYS 65 N 0.49 0.76 0.18 1.46 6.56 0.15 0.36 116.57 126.54 1wa8 h LYS 65 Ca -0.07 -0.11 -0.01 0.00 -1.06 0.00 0.00 60.65 59.40 1wa8 h LYS 65 Cb 1.47 -0.14 0.00 0.00 -0.57 0.00 0.00 32.23 32.99 1wa8 h LYS 65 CO 0.17 0.63 -0.09 0.37 -2.06 0.00 0.00 179.45 178.47 1wa8 h GLN 66 N 0.75 -0.23 0.00 3.15 -0.00 -0.72 0.26 115.11 118.32 1wa8 h GLN 66 Ca 0.18 0.02 -0.03 0.00 -0.00 0.00 0.00 58.65 58.81 1wa8 h GLN 66 Cb 0.16 0.05 -0.00 0.00 0.00 0.00 0.00 27.48 27.69 1wa8 h GLN 66 CO -0.02 0.08 -0.15 0.93 0.00 0.00 0.00 178.83 179.68 1wa8 h GLU 67 N -0.57 0.00 0.12 1.69 3.07 -1.16 0.59 114.58 118.31 1wa8 h GLU 67 Ca -0.02 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.83 1wa8 h GLU 67 Cb 0.43 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.34 1wa8 h GLU 67 CO 0.04 0.15 -0.06 -0.07 -1.40 0.00 0.00 179.01 177.67 1wa8 h LEU 68 N 0.00 -0.13 0.15 1.33 3.38 -0.06 -1.76 115.31 118.21 1wa8 h LEU 68 Ca -0.00 -0.42 -0.01 0.00 0.09 0.00 0.00 57.88 57.54 1wa8 h LEU 68 Cb 0.34 0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.12 1wa8 h LEU 68 CO 0.02 0.48 -0.07 -0.78 0.09 0.00 0.00 178.44 178.17 1wa8 h ASP 69 N -0.87 -0.17 -0.61 -0.43 1.82 -0.25 0.79 116.42 116.70 1wa8 h ASP 69 Ca -0.02 -0.12 0.12 0.00 -0.39 0.00 0.00 57.03 56.63 1wa8 h ASP 69 Cb 0.55 0.04 -0.10 0.00 0.68 0.00 0.00 39.33 40.50 1wa8 h ASP 69 CO 0.03 0.02 0.06 1.05 -1.61 0.00 0.00 179.24 178.78 1wa8 h GLU 70 N -0.35 0.17 -0.01 0.28 4.11 0.06 1.80 114.58 120.64 1wa8 h GLU 70 Ca -0.02 -0.01 -0.00 0.00 0.07 0.00 0.00 59.36 59.40 1wa8 h GLU 70 Cb 0.28 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.49 1wa8 h GLU 70 CO 0.03 0.11 -0.00 0.82 0.07 0.00 0.00 179.01 180.04 1wa8 h ILE 71 N 0.17 1.33 0.00 -1.06 2.04 -1.10 0.78 117.51 119.67 1wa8 h ILE 71 Ca 0.32 -0.97 -0.00 0.00 1.00 0.00 0.00 64.86 65.20 1wa8 h ILE 71 Cb 0.50 1.97 -0.00 0.00 -0.74 0.00 0.00 36.82 38.56 1wa8 h ILE 71 CO -0.47 0.25 -0.01 0.77 0.00 0.00 0.00 178.15 178.70 1wa8 h SER 72 N -0.39 0.00 0.32 1.72 4.64 0.17 -0.97 113.55 119.03 1wa8 h SER 72 Ca 0.00 0.00 -0.32 0.00 -0.47 0.00 0.00 61.79 61.00 1wa8 h SER 72 Cb 0.42 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 62.46 1wa8 h SER 72 CO 0.00 0.01 -1.91 0.41 -0.87 0.00 0.00 176.83 174.47 1wa8 n THR 73 N -3.33 1.60 -0.08 2.95 -1.04 0.60 -3.58 114.28 111.41 1wa8 n THR 73 Ca -0.03 -0.77 -0.09 0.00 -2.04 0.00 0.00 64.05 61.13 1wa8 n THR 73 Cb 0.09 -1.10 -0.02 0.00 -1.82 0.00 0.00 70.33 67.48 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 -1.03 -0.17 8.00 2.35 0.20 0.55 115.58 125.49 1wa8 h ASN 74 Ca -0.37 0.17 -0.01 0.00 -0.55 0.00 0.00 56.30 55.55 1wa8 h ASN 74 Cb 2.05 0.47 -0.01 0.00 0.05 0.00 0.00 38.32 40.88 1wa8 h ASN 74 CO 0.07 -0.33 0.09 0.40 -1.65 0.00 0.00 177.43 176.00 1wa8 h ILE 75 N -0.30 1.12 -0.99 2.81 5.03 -1.71 -0.11 117.51 123.37 1wa8 h ILE 75 Ca 0.15 -0.34 0.22 0.00 -0.12 0.00 0.00 64.86 64.76 1wa8 h ILE 75 Cb 0.53 1.03 -0.10 0.00 -3.03 0.00 0.00 36.82 35.26 1wa8 h ILE 75 CO -0.47 0.11 0.62 0.03 -0.68 0.00 0.00 178.15 177.77 1wa8 h ARG 76 N 0.16 0.55 0.00 2.37 3.08 -1.26 1.13 114.38 120.40 1wa8 h ARG 76 Ca 0.06 -0.03 0.00 0.00 0.07 0.00 0.00 59.98 60.08 1wa8 h ARG 76 Cb 0.11 -0.12 0.00 0.00 0.08 0.00 0.00 29.97 30.03 1wa8 h ARG 76 CO -0.01 0.36 -0.10 1.96 -1.07 0.00 0.00 179.97 181.11 1wa8 h GLN 77 N 0.56 0.00 0.00 0.04 1.08 0.69 -3.15 115.11 114.33 1wa8 h GLN 77 Ca 0.57 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.76 1wa8 h GLN 77 Cb 1.17 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.60 1wa8 h GLN 77 CO -0.32 0.00 -0.06 0.00 -0.95 0.00 0.00 178.83 177.50 1wa8 h ALA 78 N 2.26 1.43 0.00 3.87 0.00 0.32 -3.45 119.26 123.69 1wa8 h ALA 78 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1wa8 h ALA 78 Cb 0.87 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.65 1wa8 h ALA 78 CO 0.00 0.07 0.00 0.41 0.00 0.00 0.00 179.25 179.73 1wa8 n GLY 79 N -1.04 1.69 3.52 0.00 0.00 -1.13 -5.01 105.19 103.22 1wa8 n GLY 79 Ca -0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 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 4.24 0.00 1.61 1.01 -1.23 -4.47 120.40 119.56 1wa8 s VAL 80 Ca 0.00 -1.06 0.00 0.00 0.00 0.00 0.00 61.98 60.92 1wa8 s VAL 80 Cb 0.00 -4.94 0.00 0.00 0.00 0.00 0.00 36.38 31.44 1wa8 s VAL 80 CO 0.00 -1.76 0.44 1.67 0.00 0.00 0.00 175.10 175.45 1wa8 n GLN 81 N 7.96 0.00 -3.21 2.72 7.27 -1.26 -4.75 117.38 126.11 1wa8 n GLN 81 Ca 0.28 -0.43 -0.11 0.00 0.07 0.00 0.00 57.00 56.82 1wa8 n GLN 81 Cb 0.50 -0.40 -0.05 0.00 2.41 0.00 0.00 30.24 32.71 1wa8 n GLN 81 CO 0.00 0.00 0.00 1.52 0.07 0.00 0.00 177.06 178.65 1wa8 s TYR 82 N 0.00 -0.76 0.18 3.69 1.13 -1.26 -4.96 117.35 115.36 1wa8 s TYR 82 Ca 0.00 -0.68 0.00 0.00 -1.41 0.00 0.00 57.07 54.98 1wa8 s TYR 82 Cb 0.00 -0.14 0.00 0.00 -1.10 0.00 0.00 41.96 40.72 1wa8 s TYR 82 CO 0.00 -1.07 0.00 0.45 -2.51 0.00 0.00 175.55 172.42 1wa8 n SER 83 N 3.87 -0.46 -0.53 -0.18 2.88 -1.26 -4.55 113.62 113.38 1wa8 n SER 83 Ca 0.15 0.31 0.03 0.00 -1.33 0.00 0.00 58.87 58.03 1wa8 n SER 83 Cb 0.51 0.58 0.10 0.00 -0.75 0.00 0.00 64.21 64.64 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 -3.03 1.65 -1.00 -1.46 3.00 -1.26 -4.48 116.66 110.08 1wa8 n ARG 84 Ca 0.00 -0.77 -0.25 0.00 -0.00 0.00 0.00 57.85 56.83 1wa8 n ARG 84 Cb 0.00 -1.32 -0.06 0.00 0.00 0.00 0.00 32.46 31.08 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1wa8 n ALA 85 N 0.12 6.10 0.13 5.13 0.00 -1.26 -3.45 120.51 127.28 1wa8 n ALA 85 Ca 0.07 -2.44 0.00 0.00 0.00 0.00 0.00 53.44 51.07 1wa8 n ALA 85 Cb 0.27 -2.91 0.00 0.00 0.00 0.00 0.00 19.45 16.81 1wa8 n ALA 85 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1wa8 n ASP 86 N 3.40 -0.04 -0.29 0.00 9.92 -1.26 -4.76 116.55 123.51 1wa8 n ASP 86 Ca 0.55 0.43 -0.04 0.00 -0.53 0.00 0.00 54.79 55.20 1wa8 n ASP 86 Cb 0.39 0.32 0.07 0.00 -0.64 0.00 0.00 41.12 41.25 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.08 0.13 0.00 0.00 177.20 177.25 1wa8 h GLU 87 N 0.00 1.07 0.55 -1.24 4.81 -1.93 1.39 114.58 119.23 1wa8 h GLU 87 Ca 0.00 -0.09 -0.02 0.00 -0.13 0.00 0.00 59.36 59.12 1wa8 h GLU 87 Cb 0.01 -0.23 -0.01 0.00 0.63 0.00 0.00 28.75 29.15 1wa8 h GLU 87 CO 0.00 0.74 -0.41 0.93 -0.73 0.00 0.00 179.01 179.55 1wa8 h GLU 88 N 1.09 -0.89 -0.83 1.92 5.08 -1.86 -2.33 114.58 116.76 1wa8 h GLU 88 Ca 0.29 0.06 -0.07 0.00 -1.00 0.00 0.00 59.36 58.64 1wa8 h GLU 88 Cb -0.06 0.20 -0.04 0.00 0.50 0.00 0.00 28.75 29.35 1wa8 h GLU 88 CO -0.06 -0.59 0.09 1.04 -1.00 0.00 0.00 179.01 178.49 1wa8 n GLN 89 N -4.93 2.77 0.00 2.33 1.13 -1.16 -4.39 117.38 113.12 1wa8 n GLN 89 Ca -0.11 -1.70 0.00 0.00 -1.94 0.00 0.00 57.00 53.25 1wa8 n GLN 89 Cb 0.40 -1.85 0.00 0.00 0.11 0.00 0.00 30.24 28.90 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.94 -1.44 0.00 0.00 177.06 176.56 1wa8 n GLN 90 N 0.15 0.00 0.00 -1.09 -0.06 0.47 -4.42 117.38 112.43 1wa8 n GLN 90 Ca 0.20 0.74 0.00 0.00 -2.00 0.00 0.00 57.00 55.94 1wa8 n GLN 90 Cb 0.87 -1.23 0.00 0.00 -4.06 0.00 0.00 30.24 25.82 1wa8 n GLN 90 CO 0.00 0.00 0.00 0.94 -0.20 0.00 0.00 177.06 177.80 1wa8 n GLN 91 N -2.01 0.00 0.00 3.69 7.27 -1.26 -5.01 117.38 120.06 1wa8 n GLN 91 Ca 0.00 0.03 0.00 0.00 0.07 0.00 0.00 57.00 57.10 1wa8 n GLN 91 Cb 0.00 -0.41 0.00 0.00 2.41 0.00 0.00 30.24 32.24 1wa8 n GLN 91 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1wa8 n ALA 92 N -2.18 2.48 0.02 1.69 0.00 -1.26 -5.06 120.51 116.20 1wa8 n ALA 92 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1wa8 n ALA 92 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1wa8 n ALA 92 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.50 178.97 1wa8 n LEU 93 N -1.72 0.45 -1.43 0.00 -0.00 -1.26 -4.68 117.00 108.36 1wa8 n LEU 93 Ca 0.00 0.07 -0.01 0.00 -0.00 0.00 0.00 56.01 56.07 1wa8 n LEU 93 Cb 0.00 -0.13 -0.01 0.00 -0.00 0.00 0.00 43.42 43.28 1wa8 n LEU 93 CO 0.00 -0.61 0.20 -1.20 -0.00 0.00 0.00 177.39 175.77 1wa8 n SER 94 N -2.94 0.13 -0.46 1.45 7.64 -1.26 -4.52 113.62 113.67 1wa8 n SER 94 Ca 0.00 -2.01 0.41 0.00 1.01 0.00 0.00 58.87 58.28 1wa8 n SER 94 Cb 0.00 -0.03 0.63 0.00 -1.01 0.00 0.00 64.21 63.80 1wa8 n SER 94 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1wa8 n SER 95 N 0.15 0.00 -1.43 6.43 3.41 -1.26 0.36 113.62 121.28 1wa8 n SER 95 Ca -0.08 0.87 -0.08 0.00 -0.26 0.00 0.00 58.87 59.32 1wa8 n SER 95 Cb 0.94 -0.38 0.08 0.00 -0.26 0.00 0.00 64.21 64.60 1wa8 n SER 95 CO 0.00 0.00 0.00 1.67 -0.16 0.00 0.00 175.04 176.55 1wa8 n GLN 96 N -3.57 1.62 -3.96 4.33 7.27 -1.26 -4.72 117.38 117.09 1wa8 n GLN 96 Ca 0.34 -1.18 -0.31 0.00 0.07 0.00 0.00 57.00 55.92 1wa8 n GLN 96 Cb 1.78 -1.50 -0.15 0.00 2.41 0.00 0.00 30.24 32.77 1wa8 n GLN 96 CO 0.00 0.00 0.00 1.41 0.07 0.00 0.00 177.06 178.54 1wa8 s MET 97 N -1.34 1.62 0.00 3.69 1.75 1.11 -5.07 119.30 121.06 1wa8 s MET 97 Ca 0.22 -1.25 0.00 0.00 -1.25 0.00 0.00 55.69 53.42 1wa8 s MET 97 Cb 0.18 -2.71 0.00 0.00 2.84 0.00 0.00 34.83 35.15 1wa8 s MET 97 CO 0.05 -0.70 0.00 0.41 -0.65 0.00 0.00 175.02 174.12 1wa8 n GLY 98 N 4.56 1.78 0.08 2.11 0.00 -1.26 -5.05 105.19 107.41 1wa8 n GLY 98 Ca -0.08 -0.32 0.16 0.00 0.00 0.00 0.00 46.02 45.77 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01