#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 -2.33 0.00 4.71 -1.26 -4.93 120.64 116.83 1wa8 n GLU 2 Ca 0.00 0.00 -0.36 0.00 -0.01 0.00 0.00 57.16 56.79 1wa8 n GLU 2 Cb 0.00 -0.29 -0.03 0.00 -1.01 0.00 0.00 31.44 30.11 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.33 0.09 0.00 0.00 177.13 175.89 1wa8 n MET 3 N -3.47 2.43 -0.02 3.49 2.81 -1.26 -4.59 117.12 116.51 1wa8 n MET 3 Ca 0.00 -2.89 -0.02 0.00 -1.81 0.00 0.00 57.70 52.98 1wa8 n MET 3 Cb 0.01 -3.61 -0.01 0.00 -0.71 0.00 0.00 33.22 28.90 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 8.33 0.11 0.00 0.03 3.00 -1.26 -4.82 118.16 123.55 1wa8 n LYS 4 Ca 0.47 0.04 0.01 0.00 -0.00 0.00 0.00 58.31 58.83 1wa8 n LYS 4 Cb 0.46 -0.70 0.00 0.00 0.00 0.00 0.00 35.03 34.80 1wa8 n LYS 4 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.40 175.03 1wa8 n THR 5 N -2.92 0.00 -1.49 3.15 5.66 -1.26 -4.76 114.28 112.66 1wa8 n THR 5 Ca -0.03 -0.48 -0.58 0.00 -3.05 0.00 0.00 64.05 59.90 1wa8 n THR 5 Cb 0.11 1.02 -0.08 0.00 -1.55 0.00 0.00 70.33 69.84 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 -0.37 -0.02 0.05 1.09 9.92 -1.26 -4.35 116.55 121.61 1wa8 n ASP 6 Ca 0.01 1.15 0.20 0.00 -0.53 0.00 0.00 54.79 55.62 1wa8 n ASP 6 Cb 0.04 -0.91 0.58 0.00 -0.64 0.00 0.00 41.12 40.19 1wa8 n ASP 6 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1wa8 h ALA 7 N 2.96 2.28 -0.03 2.24 0.00 -1.95 1.03 119.26 125.79 1wa8 h ALA 7 Ca -0.50 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.36 1wa8 h ALA 7 Cb 1.42 0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.25 1wa8 h ALA 7 CO 0.64 -1.02 -0.08 0.00 0.00 0.00 0.00 179.25 178.80 1wa8 h ALA 8 N 0.99 0.05 -0.17 0.00 0.00 -1.88 0.34 119.26 118.59 1wa8 h ALA 8 Ca 0.25 -0.34 -0.13 0.00 0.00 0.00 0.00 54.91 54.69 1wa8 h ALA 8 Cb 1.74 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.51 1wa8 h ALA 8 CO -0.00 -0.08 -0.44 0.00 0.00 0.00 0.00 179.25 178.73 1wa8 h THR 9 N -0.46 1.32 -0.08 0.00 1.03 0.55 -0.62 112.91 114.64 1wa8 h THR 9 Ca -0.00 -1.61 -0.02 0.00 -0.01 0.00 0.00 66.41 64.77 1wa8 h THR 9 Cb 0.70 1.67 -0.00 0.00 -1.07 0.00 0.00 68.15 69.45 1wa8 h THR 9 CO 0.02 0.49 -0.02 -0.07 -0.01 0.00 0.00 175.52 175.93 1wa8 h LEU 10 N 0.33 0.15 -1.71 0.00 3.38 -0.26 -0.83 115.31 116.37 1wa8 h LEU 10 Ca 0.02 -0.38 -0.04 0.00 0.09 0.00 0.00 57.88 57.58 1wa8 h LEU 10 Cb 0.90 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.61 1wa8 h LEU 10 CO 0.08 0.50 -0.17 0.00 0.09 0.00 0.00 178.44 178.93 1wa8 h ALA 11 N 0.66 1.54 -0.07 1.53 0.00 -0.85 2.33 119.26 124.41 1wa8 h ALA 11 Ca 0.02 -0.16 -0.15 0.00 0.00 0.00 0.00 54.91 54.62 1wa8 h ALA 11 Cb 0.43 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 1wa8 h ALA 11 CO 0.01 0.22 -0.63 0.37 0.00 0.00 0.00 179.25 179.21 1wa8 h GLN 12 N 0.00 0.27 0.02 0.00 -0.00 -0.78 -1.72 115.11 112.90 1wa8 h GLN 12 Ca -0.00 -0.19 -0.31 0.00 -0.00 0.00 0.00 58.65 58.15 1wa8 h GLN 12 Cb 0.34 0.03 -0.04 0.00 0.00 0.00 0.00 27.48 27.82 1wa8 h GLN 12 CO 0.02 0.81 -1.70 0.39 0.00 0.00 0.00 178.83 178.36 1wa8 n GLU 13 N -3.86 0.61 -0.35 1.69 1.02 -0.34 -3.72 120.64 115.69 1wa8 n GLU 13 Ca -0.03 0.44 0.08 0.00 -0.02 0.00 0.00 57.16 57.64 1wa8 n GLU 13 Cb 0.64 -1.68 0.25 0.00 -0.02 0.00 0.00 31.44 30.63 1wa8 n GLU 13 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wa8 h ALA 14 N -0.46 1.52 -0.54 0.62 0.00 0.38 0.17 119.26 120.94 1wa8 h ALA 14 Ca -0.44 0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.51 1wa8 h ALA 14 Cb 1.53 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 19.13 1wa8 h ALA 14 CO -0.19 0.14 0.33 0.78 0.00 0.00 0.00 179.25 180.31 1wa8 h GLY 15 N 0.91 0.78 2.00 0.00 0.00 -1.46 0.50 103.07 105.80 1wa8 h GLY 15 Ca 0.51 -0.32 -0.07 0.00 0.00 0.00 0.00 47.33 47.46 1wa8 h GLY 15 CO -0.30 0.31 -0.32 -0.57 0.00 0.00 0.00 176.54 175.65 1wa8 h ASN 16 N 0.73 0.00 0.11 0.19 -1.24 -1.12 -3.14 115.58 111.11 1wa8 h ASN 16 Ca 0.19 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 57.20 1wa8 h ASN 16 Cb -0.03 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.02 1wa8 h ASN 16 CO -0.04 0.32 -0.05 0.15 -1.29 0.00 0.00 177.43 176.52 1wa8 h PHE 17 N 0.00 -0.14 -1.30 0.67 3.57 0.33 -3.21 116.94 116.86 1wa8 h PHE 17 Ca -0.00 -0.00 0.46 0.00 3.53 0.00 0.00 57.97 61.95 1wa8 h PHE 17 Cb 0.63 0.05 -0.14 0.00 2.79 0.00 0.00 35.95 39.28 1wa8 h PHE 17 CO 0.00 0.32 0.83 0.39 -2.23 0.00 0.00 178.31 177.62 1wa8 n GLU 18 N -4.85 -0.04 -0.12 1.11 1.02 0.17 0.28 120.64 118.21 1wa8 n GLU 18 Ca -0.07 1.24 -0.11 0.00 -0.02 0.00 0.00 57.16 58.19 1wa8 n GLU 18 Cb 0.26 -2.41 -0.02 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 0.72 -0.47 3.49 2.43 -1.58 0.87 114.38 119.83 1wa8 h ARG 19 Ca 0.85 -0.28 -0.07 0.00 -0.81 0.00 0.00 59.98 59.68 1wa8 h ARG 19 Cb 2.70 -0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 32.20 1wa8 h ARG 19 CO -0.49 0.88 0.03 0.82 -1.51 0.00 0.00 179.97 179.70 1wa8 h ILE 20 N 0.51 1.26 0.01 1.20 2.04 0.40 0.20 117.51 123.13 1wa8 h ILE 20 Ca 0.09 -1.00 -0.00 0.00 1.00 0.00 0.00 64.86 64.95 1wa8 h ILE 20 Cb 0.62 0.98 0.00 0.00 -0.74 0.00 0.00 36.82 37.68 1wa8 h ILE 20 CO 0.04 0.35 -0.00 -1.28 0.00 0.00 0.00 178.15 177.26 1wa8 h SER 21 N 0.67 -0.01 -0.40 1.72 0.87 -0.50 0.62 113.55 116.52 1wa8 h SER 21 Ca 0.14 -0.09 -0.00 0.00 -1.23 0.00 0.00 61.79 60.60 1wa8 h SER 21 Cb 0.46 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.40 1wa8 h SER 21 CO 0.02 0.09 0.23 1.23 -0.53 0.00 0.00 176.83 177.87 1wa8 h GLY 22 N -0.11 0.59 1.33 5.77 0.00 -0.71 -1.20 103.07 108.75 1wa8 h GLY 22 Ca -0.00 -0.25 -0.07 0.00 0.00 0.00 0.00 47.33 47.01 1wa8 h GLY 22 CO 0.00 0.25 0.03 -0.55 0.00 0.00 0.00 176.54 176.27 1wa8 h ASP 23 N 0.53 0.79 -0.49 0.19 3.45 -0.44 0.18 116.42 120.62 1wa8 h ASP 23 Ca 0.14 -0.18 0.03 0.00 0.43 0.00 0.00 57.03 57.45 1wa8 h ASP 23 Cb 0.02 -0.21 -0.03 0.00 -0.56 0.00 0.00 39.33 38.55 1wa8 h ASP 23 CO -0.03 0.83 0.29 -0.07 -1.57 0.00 0.00 179.24 178.69 1wa8 h LEU 24 N 0.78 0.45 -0.52 1.55 3.38 0.83 0.02 115.31 121.80 1wa8 h LEU 24 Ca 0.16 0.01 -0.15 0.00 0.09 0.00 0.00 57.88 57.98 1wa8 h LEU 24 Cb 0.42 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.08 1wa8 h LEU 24 CO 0.01 0.32 -0.48 0.50 0.09 0.00 0.00 178.44 178.89 1wa8 h LYS 25 N 0.57 0.66 -0.78 1.13 3.64 -0.80 -1.52 116.57 119.45 1wa8 h LYS 25 Ca 0.20 -0.38 0.08 0.00 -1.27 0.00 0.00 60.65 59.28 1wa8 h LYS 25 Cb 0.04 0.03 -0.06 0.00 -0.41 0.00 0.00 32.23 31.82 1wa8 h LYS 25 CO -0.10 0.99 0.45 1.15 -2.27 0.00 0.00 179.45 179.67 1wa8 h THR 26 N 0.52 0.96 -0.12 1.00 2.02 0.23 0.45 112.91 117.97 1wa8 h THR 26 Ca 0.03 -0.27 -0.11 0.00 0.77 0.00 0.00 66.41 66.82 1wa8 h THR 26 Cb 1.02 0.09 0.00 0.00 -1.74 0.00 0.00 68.15 67.52 1wa8 h THR 26 CO 0.10 0.15 -0.36 1.56 0.37 0.00 0.00 175.52 177.33 1wa8 h GLN 27 N 0.80 0.45 -0.25 6.66 1.08 -0.89 -1.54 115.11 121.42 1wa8 h GLN 27 Ca 0.36 -0.33 0.04 0.00 -1.45 0.00 0.00 58.65 57.28 1wa8 h GLN 27 Cb 0.26 0.06 -0.04 0.00 -0.05 0.00 0.00 27.48 27.71 1wa8 h GLN 27 CO -0.21 0.95 0.01 0.82 -0.95 0.00 0.00 178.83 179.45 1wa8 h ILE 28 N 0.04 0.83 -0.72 2.54 2.04 -0.66 0.10 117.51 121.69 1wa8 h ILE 28 Ca -0.01 -0.03 0.00 0.00 1.00 0.00 0.00 64.86 65.82 1wa8 h ILE 28 Cb 0.98 0.74 -0.04 0.00 -0.74 0.00 0.00 36.82 37.76 1wa8 h ILE 28 CO 0.08 0.02 0.46 0.44 0.00 0.00 0.00 178.15 179.14 1wa8 h ASP 29 N 0.09 0.84 -0.70 1.72 3.32 -0.15 0.26 116.42 121.80 1wa8 h ASP 29 Ca 0.12 -0.04 0.06 0.00 0.02 0.00 0.00 57.03 57.19 1wa8 h ASP 29 Cb 0.15 -0.21 -0.06 0.00 0.22 0.00 0.00 39.33 39.43 1wa8 h ASP 29 CO -0.19 0.63 0.40 1.56 -1.72 0.00 0.00 179.24 179.91 1wa8 h GLN 30 N 0.97 0.70 0.26 3.56 4.20 -0.20 0.10 115.11 124.70 1wa8 h GLN 30 Ca 0.26 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.92 1wa8 h GLN 30 Cb -0.08 -0.16 0.00 0.00 0.30 0.00 0.00 27.48 27.55 1wa8 h GLN 30 CO -0.05 0.46 -0.12 0.28 -0.67 0.00 0.00 178.83 178.72 1wa8 h VAL 31 N 0.72 0.75 -0.89 -0.54 2.07 -0.12 0.44 116.25 118.68 1wa8 h VAL 31 Ca 0.32 -0.74 0.24 0.00 0.82 0.00 0.00 66.70 67.33 1wa8 h VAL 31 Cb 0.21 1.13 -0.14 0.00 -1.52 0.00 0.00 31.29 30.98 1wa8 h VAL 31 CO -0.19 0.14 0.32 -0.33 0.02 0.00 0.00 177.57 177.53 1wa8 h GLU 32 N -0.77 0.27 0.13 1.57 5.08 -0.18 1.85 114.58 122.54 1wa8 h GLU 32 Ca -0.04 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 1wa8 h GLU 32 Cb 0.50 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.69 1wa8 h GLU 32 CO 0.06 0.18 -0.06 0.77 -1.00 0.00 0.00 179.01 178.96 1wa8 h SER 33 N 0.28 -0.15 -0.79 1.42 0.02 -0.73 -3.09 113.55 110.52 1wa8 h SER 33 Ca 0.57 -0.40 0.13 0.00 -0.84 0.00 0.00 61.79 61.25 1wa8 h SER 33 Cb 1.14 0.04 -0.09 0.00 0.14 0.00 0.00 62.40 63.63 1wa8 h SER 33 CO -0.60 0.44 0.38 0.74 -1.14 0.00 0.00 176.83 176.64 1wa8 h THR 34 N -0.87 0.74 -0.37 -2.27 2.02 0.12 0.51 112.91 112.79 1wa8 h THR 34 Ca -0.02 -0.20 0.11 0.00 0.77 0.00 0.00 66.41 67.07 1wa8 h THR 34 Cb 0.54 0.12 -0.01 0.00 -1.74 0.00 0.00 68.15 67.05 1wa8 h THR 34 CO 0.03 0.10 0.27 0.00 0.37 0.00 0.00 175.52 176.29 1wa8 h ALA 35 N 1.52 2.33 -0.60 6.16 0.00 0.27 -1.83 119.26 127.11 1wa8 h ALA 35 Ca 0.42 -0.01 0.12 0.00 0.00 0.00 0.00 54.91 55.43 1wa8 h ALA 35 Cb 0.56 0.03 -0.12 0.00 0.00 0.00 0.00 17.79 18.26 1wa8 h ALA 35 CO -0.35 -0.46 -0.21 0.78 0.00 0.00 0.00 179.25 179.02 1wa8 h GLY 36 N 0.00 0.28 1.72 0.00 0.00 0.12 0.70 103.07 105.89 1wa8 h GLY 36 Ca 0.17 0.27 -0.05 0.00 0.00 0.00 0.00 47.33 47.73 1wa8 h GLY 36 CO -0.00 -0.23 -0.08 1.76 0.00 0.00 0.00 176.54 177.98 1wa8 h SER 37 N -0.06 0.32 0.23 0.19 0.02 -1.42 -0.92 113.55 111.91 1wa8 h SER 37 Ca 0.28 -0.06 -0.01 0.00 -0.84 0.00 0.00 61.79 61.16 1wa8 h SER 37 Cb 0.49 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 62.95 1wa8 h SER 37 CO -0.65 0.45 -0.11 -0.07 -1.14 0.00 0.00 176.83 175.30 1wa8 h LEU 38 N 0.33 -0.26 -1.72 5.07 -0.00 0.03 -1.05 115.31 117.71 1wa8 h LEU 38 Ca 0.07 0.01 0.04 0.00 -0.00 0.00 0.00 57.88 58.00 1wa8 h LEU 38 Cb 0.35 0.07 -0.01 0.00 -0.00 0.00 0.00 40.66 41.07 1wa8 h LEU 38 CO 0.02 -0.13 0.47 0.06 -0.00 0.00 0.00 178.44 178.87 1wa8 h GLN 39 N -0.43 0.00 -0.00 1.13 -0.00 0.12 2.37 115.11 118.29 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 0.24 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.72 1wa8 h GLN 39 CO 0.05 0.00 -0.37 0.41 -0.00 0.00 0.00 178.83 178.92 1wa8 n GLY 40 N -1.34 -0.98 2.67 0.06 0.00 -0.36 -4.67 105.19 100.58 1wa8 n GLY 40 Ca 0.01 -0.36 -0.29 0.00 0.00 0.00 0.00 46.02 45.38 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 -2.77 0.49 0.21 1.61 -0.44 0.80 -5.03 119.66 114.53 1wa8 s GLN 41 Ca 0.17 -0.66 -0.23 0.00 -2.50 0.00 0.00 55.36 52.15 1wa8 s GLN 41 Cb 0.18 -1.77 0.04 0.00 -1.64 0.00 0.00 33.01 29.82 1wa8 s GLN 41 CO 0.61 -0.87 0.78 -1.58 0.50 0.00 0.00 175.29 174.73 1wa8 s TRP 42 N 1.87 -0.22 -0.03 1.67 0.23 -1.25 -4.73 118.94 116.47 1wa8 s TRP 42 Ca 0.06 -0.15 0.01 0.00 -2.03 0.00 0.00 56.10 53.99 1wa8 s TRP 42 Cb -0.17 0.66 0.02 0.00 0.03 0.00 0.00 33.47 34.01 1wa8 s TRP 42 CO -0.23 -1.04 1.01 0.54 0.96 0.00 0.00 176.95 178.20 1wa8 n ARG 43 N -0.44 2.95 0.00 4.98 5.12 -1.26 -4.90 116.66 123.10 1wa8 n ARG 43 Ca -0.06 -1.55 0.00 0.00 -1.93 0.00 0.00 57.85 54.31 1wa8 n ARG 43 Cb 0.60 -1.02 0.00 0.00 -1.16 0.00 0.00 32.46 30.88 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 -0.50 2.45 0.01 -0.13 0.00 -1.26 -4.88 105.19 100.88 1wa8 n GLY 44 Ca 0.01 -0.73 -0.00 0.00 0.00 0.00 0.00 46.02 45.30 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 0.00 -0.03 0.00 4.61 0.00 -1.99 1.12 119.26 122.97 1wa8 h ALA 45 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 1wa8 h ALA 45 Cb 0.00 1.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.79 1wa8 h ALA 45 CO 0.00 -0.04 -0.08 0.00 0.00 0.00 0.00 179.25 179.13 1wa8 h ALA 46 N -0.97 1.34 0.12 0.00 0.00 -1.97 -1.20 119.26 116.58 1wa8 h ALA 46 Ca 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 1wa8 h ALA 46 Cb 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1wa8 h ALA 46 CO -0.03 0.11 -0.06 0.78 0.00 0.00 0.00 179.25 180.05 1wa8 h GLY 47 N 0.61 -0.23 1.44 0.00 0.00 0.58 0.44 103.07 105.91 1wa8 h GLY 47 Ca -0.00 0.09 0.00 0.00 0.00 0.00 0.00 47.33 47.42 1wa8 h GLY 47 CO 0.01 -0.08 0.35 -0.91 0.00 0.00 0.00 176.54 175.91 1wa8 h THR 48 N -0.16 1.15 0.15 4.70 1.35 0.39 1.64 112.91 122.12 1wa8 h THR 48 Ca -0.02 -0.32 -0.00 0.00 -0.55 0.00 0.00 66.41 65.52 1wa8 h THR 48 Cb 0.13 0.35 -0.00 0.00 -1.73 0.00 0.00 68.15 66.89 1wa8 h THR 48 CO 0.02 0.16 -0.08 0.00 -0.25 0.00 0.00 175.52 175.37 1wa8 h ALA 49 N 1.62 -0.21 0.21 6.62 0.00 -1.15 0.24 119.26 126.59 1wa8 h ALA 49 Ca 0.20 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 1wa8 h ALA 49 Cb -0.05 0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1wa8 h ALA 49 CO -0.04 -0.62 -0.10 0.00 0.00 0.00 0.00 179.25 178.48 1wa8 h ALA 50 N 0.63 -0.30 -1.04 0.00 0.00 0.43 -1.59 119.26 117.38 1wa8 h ALA 50 Ca -0.02 -0.06 0.41 0.00 0.00 0.00 0.00 54.91 55.24 1wa8 h ALA 50 Cb 0.18 0.11 -0.17 0.00 0.00 0.00 0.00 17.79 17.91 1wa8 h ALA 50 CO 0.02 -0.28 0.58 0.37 0.00 0.00 0.00 179.25 179.94 1wa8 h GLN 51 N -1.00 0.06 -0.08 0.00 -0.00 0.23 1.39 115.11 115.71 1wa8 h GLN 51 Ca -0.03 -0.00 -0.08 0.00 -0.00 0.00 0.00 58.65 58.54 1wa8 h GLN 51 Cb 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 27.48 27.69 1wa8 h GLN 51 CO 0.05 0.04 -0.27 0.00 0.00 0.00 0.00 178.83 178.65 1wa8 h ALA 52 N 1.93 0.14 0.53 3.38 0.00 -0.57 -0.62 119.26 124.06 1wa8 h ALA 52 Ca 0.83 -0.41 -0.02 0.00 0.00 0.00 0.00 54.91 55.31 1wa8 h ALA 52 Cb 2.20 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 19.96 1wa8 h ALA 52 CO -0.70 0.15 -0.50 0.00 0.00 0.00 0.00 179.25 178.19 1wa8 h ALA 53 N 0.46 -1.17 -0.81 0.00 0.00 0.26 0.42 119.26 118.43 1wa8 h ALA 53 Ca -0.01 -0.20 0.11 0.00 0.00 0.00 0.00 54.91 54.81 1wa8 h ALA 53 Cb 0.89 0.72 -0.06 0.00 0.00 0.00 0.00 17.79 19.35 1wa8 h ALA 53 CO 0.06 -1.19 0.53 -0.24 0.00 0.00 0.00 179.25 178.40 1wa8 h VAL 54 N -1.03 0.91 0.20 0.00 3.04 -0.23 0.75 116.25 119.90 1wa8 h VAL 54 Ca -0.07 -0.24 -0.01 0.00 -1.01 0.00 0.00 66.70 65.37 1wa8 h VAL 54 Cb 0.88 0.16 0.00 0.00 -2.01 0.00 0.00 31.29 30.32 1wa8 h VAL 54 CO -0.05 0.13 -0.10 0.58 -1.01 0.00 0.00 177.57 177.12 1wa8 h VAL 55 N 0.69 0.79 -0.03 1.51 2.07 -0.02 0.77 116.25 122.03 1wa8 h VAL 55 Ca 0.38 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.90 1wa8 h VAL 55 Cb 0.54 0.79 -0.00 0.00 -1.52 0.00 0.00 31.29 31.10 1wa8 h VAL 55 CO -0.15 0.00 0.00 0.03 0.02 0.00 0.00 177.57 177.47 1wa8 h ARG 56 N -0.28 0.06 -0.75 1.57 -0.00 0.11 -2.52 114.38 112.57 1wa8 h ARG 56 Ca -0.03 -0.02 0.07 0.00 -0.50 0.00 0.00 59.98 59.50 1wa8 h ARG 56 Cb 0.22 -0.01 -0.05 0.00 0.00 0.00 0.00 29.97 30.14 1wa8 h ARG 56 CO 0.04 0.35 0.49 0.35 0.00 0.00 0.00 179.97 181.20 1wa8 h PHE 57 N -0.24 0.79 1.00 3.04 3.04 0.57 -1.02 116.94 124.12 1wa8 h PHE 57 Ca 0.01 0.02 -0.05 0.00 3.98 0.00 0.00 57.97 61.93 1wa8 h PHE 57 Cb 0.32 -0.26 0.01 0.00 2.56 0.00 0.00 35.95 38.58 1wa8 h PHE 57 CO 0.03 0.41 -0.48 1.96 -2.02 0.00 0.00 178.31 178.21 1wa8 h GLN 58 N 0.78 -1.30 -0.72 1.11 1.08 0.76 0.66 115.11 117.48 1wa8 h GLN 58 Ca 0.33 0.09 0.16 0.00 -1.45 0.00 0.00 58.65 57.78 1wa8 h GLN 58 Cb 0.28 0.29 -0.04 0.00 -0.05 0.00 0.00 27.48 27.96 1wa8 h GLN 58 CO -0.11 -0.86 0.49 0.93 -0.95 0.00 0.00 178.83 178.33 1wa8 h GLU 59 N -1.36 0.27 0.00 1.46 4.39 -1.13 0.55 114.58 118.75 1wa8 h GLU 59 Ca -0.14 -0.02 -0.16 0.00 0.34 0.00 0.00 59.36 59.38 1wa8 h GLU 59 Cb 1.03 -0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 29.60 1wa8 h GLU 59 CO 0.23 0.18 -0.78 0.00 -1.16 0.00 0.00 179.01 177.48 1wa8 h ALA 60 N 1.66 0.68 0.64 3.43 0.00 -0.74 -3.02 119.26 121.91 1wa8 h ALA 60 Ca 0.35 -0.71 -0.02 0.00 0.00 0.00 0.00 54.91 54.53 1wa8 h ALA 60 Cb 0.99 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.65 1wa8 h ALA 60 CO -0.09 0.97 -0.43 0.00 0.00 0.00 0.00 179.25 179.70 1wa8 h ALA 61 N 1.22 -1.07 -0.07 0.00 0.00 0.57 0.21 119.26 120.12 1wa8 h ALA 61 Ca -0.01 -0.20 0.04 0.00 0.00 0.00 0.00 54.91 54.74 1wa8 h ALA 61 Cb 1.40 0.55 -0.06 0.00 0.00 0.00 0.00 17.79 19.69 1wa8 h ALA 61 CO 0.10 -1.12 -0.34 -0.91 0.00 0.00 0.00 179.25 176.97 1wa8 h ASN 62 N -1.03 -1.05 -1.00 0.00 2.35 -1.51 1.09 115.58 114.43 1wa8 h ASN 62 Ca -0.08 0.14 0.26 0.00 -0.55 0.00 0.00 56.30 56.07 1wa8 h ASN 62 Cb 0.84 0.43 -0.07 0.00 0.05 0.00 0.00 38.32 39.57 1wa8 h ASN 62 CO 0.06 -0.39 0.67 0.50 -1.65 0.00 0.00 177.43 176.62 1wa8 h LYS 63 N -0.45 0.28 0.08 0.81 1.63 -1.38 1.47 116.57 119.01 1wa8 h LYS 63 Ca 0.08 -0.02 -0.26 0.00 -0.85 0.00 0.00 60.65 59.60 1wa8 h LYS 63 Cb 0.57 -0.06 0.01 0.00 -0.60 0.00 0.00 32.23 32.15 1wa8 h LYS 63 CO -0.33 0.19 -1.14 0.37 -3.45 0.00 0.00 179.45 175.09 1wa8 h GLN 64 N 0.29 0.39 -0.06 1.90 -0.00 0.28 -2.00 115.11 115.91 1wa8 h GLN 64 Ca 0.53 -0.53 -0.15 0.00 -0.00 0.00 0.00 58.65 58.50 1wa8 h GLN 64 Cb 1.54 0.18 -0.01 0.00 0.00 0.00 0.00 27.48 29.18 1wa8 h GLN 64 CO -0.18 1.21 -0.61 0.87 0.00 0.00 0.00 178.83 180.11 1wa8 h LYS 65 N 0.17 0.22 -0.10 1.69 6.56 0.66 0.72 116.57 126.48 1wa8 h LYS 65 Ca -0.13 -0.16 -0.06 0.00 -1.06 0.00 0.00 60.65 59.25 1wa8 h LYS 65 Cb 1.82 0.02 -0.00 0.00 -0.57 0.00 0.00 32.23 33.50 1wa8 h LYS 65 CO 0.20 0.77 -0.17 0.37 -2.06 0.00 0.00 179.45 178.55 1wa8 h GLN 66 N 0.17 0.30 0.00 3.15 5.75 0.17 -0.32 115.11 124.32 1wa8 h GLN 66 Ca -0.01 -0.18 -0.10 0.00 -0.15 0.00 0.00 58.65 58.21 1wa8 h GLN 66 Cb 1.12 0.02 -0.01 0.00 1.07 0.00 0.00 27.48 29.68 1wa8 h GLN 66 CO 0.09 0.76 -0.46 1.05 -2.65 0.00 0.00 178.83 177.62 1wa8 h GLU 67 N -0.14 0.00 -0.08 1.69 -0.00 -1.33 -0.20 114.58 114.52 1wa8 h GLU 67 Ca 0.01 0.00 -0.19 0.00 -0.00 0.00 0.00 59.36 59.17 1wa8 h GLU 67 Cb 0.74 0.00 -0.00 0.00 -0.00 0.00 0.00 28.75 29.49 1wa8 h GLU 67 CO 0.04 0.46 -0.76 1.25 -0.00 0.00 0.00 179.01 180.01 1wa8 h LEU 68 N 0.00 0.55 0.01 3.06 5.85 0.49 -2.06 115.31 123.22 1wa8 h LEU 68 Ca -0.00 -0.37 -0.02 0.00 0.84 0.00 0.00 57.88 58.33 1wa8 h LEU 68 Cb 1.23 -0.16 0.00 0.00 0.37 0.00 0.00 40.66 42.10 1wa8 h LEU 68 CO 0.06 1.12 -0.09 -0.78 -0.34 0.00 0.00 178.44 178.41 1wa8 h ASP 69 N 0.31 0.06 -0.64 1.25 3.58 -0.99 -2.80 116.42 117.18 1wa8 h ASP 69 Ca -0.04 -0.95 0.13 0.00 0.42 0.00 0.00 57.03 56.59 1wa8 h ASP 69 Cb 1.35 -0.02 -0.10 0.00 1.72 0.00 0.00 39.33 42.28 1wa8 h ASP 69 CO 0.13 1.00 0.12 1.05 -2.88 0.00 0.00 179.24 178.67 1wa8 h GLU 70 N -0.88 0.23 -0.58 0.28 4.11 -1.10 0.45 114.58 117.10 1wa8 h GLU 70 Ca -0.02 -0.01 -0.01 0.00 0.07 0.00 0.00 59.36 59.39 1wa8 h GLU 70 Cb 1.03 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 30.20 1wa8 h GLU 70 CO 0.02 0.15 0.32 0.82 0.07 0.00 0.00 179.01 180.39 1wa8 h ILE 71 N 0.24 1.19 0.00 -1.06 2.04 -1.47 1.10 117.51 119.55 1wa8 h ILE 71 Ca 0.35 -0.46 -0.02 0.00 1.00 0.00 0.00 64.86 65.72 1wa8 h ILE 71 Cb 0.55 0.44 -0.00 0.00 -0.74 0.00 0.00 36.82 37.06 1wa8 h ILE 71 CO -0.46 0.20 -0.12 0.77 0.00 0.00 0.00 178.15 178.54 1wa8 h SER 72 N 0.78 0.00 0.68 1.72 4.64 -0.53 -1.70 113.55 119.13 1wa8 h SER 72 Ca 0.20 0.00 -0.18 0.00 -0.47 0.00 0.00 61.79 61.34 1wa8 h SER 72 Cb 0.03 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.09 1wa8 h SER 72 CO -0.03 0.12 -1.44 0.41 -0.87 0.00 0.00 176.83 175.01 1wa8 n THR 73 N -3.82 1.23 0.06 2.95 -1.04 0.13 -3.85 114.28 109.94 1wa8 n THR 73 Ca -0.02 -0.70 0.14 0.00 -2.04 0.00 0.00 64.05 61.43 1wa8 n THR 73 Cb 0.22 -0.77 0.63 0.00 -1.82 0.00 0.00 70.33 68.59 1wa8 n THR 73 CO 0.00 0.00 0.00 0.78 -0.64 0.00 0.00 175.07 175.21 1wa8 h ASN 74 N 0.00 0.09 0.06 8.00 2.35 0.22 -0.84 115.58 125.46 1wa8 h ASN 74 Ca -0.18 0.00 -0.00 0.00 -0.55 0.00 0.00 56.30 55.57 1wa8 h ASN 74 Cb 1.63 -0.02 0.00 0.00 0.05 0.00 0.00 38.32 39.98 1wa8 h ASN 74 CO 0.05 0.06 -0.03 0.40 -1.65 0.00 0.00 177.43 176.26 1wa8 h ILE 75 N 0.11 1.11 -0.42 2.81 1.08 -1.64 -1.74 117.51 118.80 1wa8 h ILE 75 Ca 0.18 -0.57 0.12 0.00 -0.39 0.00 0.00 64.86 64.21 1wa8 h ILE 75 Cb 0.58 1.48 -0.02 0.00 -3.07 0.00 0.00 36.82 35.80 1wa8 h ILE 75 CO -0.02 0.14 0.35 0.03 -0.69 0.00 0.00 178.15 177.96 1wa8 h ARG 76 N -0.33 0.00 0.00 2.37 3.08 -1.26 0.67 114.38 118.90 1wa8 h ARG 76 Ca -0.01 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 59.97 1wa8 h ARG 76 Cb 0.30 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.34 1wa8 h ARG 76 CO 0.01 0.00 -0.33 1.96 -1.07 0.00 0.00 179.97 180.55 1wa8 h GLN 77 N 0.00 0.00 0.00 0.04 1.08 -0.88 -2.99 115.11 112.36 1wa8 h GLN 77 Ca 0.20 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.40 1wa8 h GLN 77 Cb 0.89 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.32 1wa8 h GLN 77 CO -0.00 0.33 0.00 0.00 -0.95 0.00 0.00 178.83 178.20 1wa8 h ALA 78 N 1.67 1.00 0.00 3.87 0.00 0.12 -3.45 119.26 122.47 1wa8 h ALA 78 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 78 Cb 1.20 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.99 1wa8 h ALA 78 CO 0.04 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.70 1wa8 n GLY 79 N 0.01 1.50 3.07 0.00 0.00 -1.11 -5.04 105.19 103.63 1wa8 n GLY 79 Ca 0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.68 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 3.30 -0.00 1.61 0.11 -1.17 -4.79 120.40 117.47 1wa8 s VAL 80 Ca 0.00 -2.71 0.00 0.00 -2.93 0.00 0.00 61.98 56.34 1wa8 s VAL 80 Cb 0.00 -3.22 0.00 0.00 -1.53 0.00 0.00 36.38 31.63 1wa8 s VAL 80 CO 0.00 -0.79 0.61 0.00 -3.33 0.00 0.00 175.10 171.59 1wa8 n GLN 81 N 3.80 0.52 -3.66 1.54 10.64 -1.26 -3.75 117.38 125.21 1wa8 n GLN 81 Ca 0.04 -0.71 -0.07 0.00 -1.83 0.00 0.00 57.00 54.44 1wa8 n GLN 81 Cb 0.38 -0.59 -0.08 0.00 -0.86 0.00 0.00 30.24 29.09 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 -0.19 -0.96 0.22 2.61 1.13 -1.26 -4.01 117.35 114.88 1wa8 s TYR 82 Ca 0.00 1.85 0.00 0.00 -1.41 0.00 0.00 57.07 57.51 1wa8 s TYR 82 Cb 0.00 0.52 0.00 0.00 -1.10 0.00 0.00 41.96 41.38 1wa8 s TYR 82 CO 0.00 -0.51 0.00 -1.13 -2.51 0.00 0.00 175.55 171.40 1wa8 n SER 83 N 4.81 -0.72 0.00 -0.18 3.41 -1.26 -4.84 113.62 114.85 1wa8 n SER 83 Ca -0.16 0.39 0.00 0.00 -0.26 0.00 0.00 58.87 58.84 1wa8 n SER 83 Cb 0.54 0.83 0.00 0.00 -0.26 0.00 0.00 64.21 65.32 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 -3.14 0.00 0.00 4.33 1.74 -1.26 -5.05 116.66 113.28 1wa8 n ARG 84 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1wa8 n ARG 84 Cb 0.00 -0.21 0.00 0.00 -1.02 0.00 0.00 32.46 31.23 1wa8 n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1wa8 n ALA 85 N -1.48 1.83 -2.74 7.54 0.00 -1.26 -4.98 120.51 119.42 1wa8 n ALA 85 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.41 1wa8 n ALA 85 Cb 0.00 0.00 0.05 0.00 0.00 0.00 0.00 19.45 19.50 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 -0.83 1.96 -0.33 0.00 8.00 -1.26 -4.91 116.55 119.18 1wa8 n ASP 86 Ca 0.00 -2.22 0.17 0.00 0.71 0.00 0.00 54.79 53.45 1wa8 n ASP 86 Cb 0.00 -0.46 0.34 0.00 -0.02 0.00 0.00 41.12 40.98 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 2.55 0.06 -0.91 -1.24 4.81 -1.94 1.60 114.58 119.52 1wa8 h GLU 87 Ca -0.08 -0.00 0.01 0.00 -0.13 0.00 0.00 59.36 59.16 1wa8 h GLU 87 Cb 1.31 -0.01 -0.05 0.00 0.63 0.00 0.00 28.75 30.63 1wa8 h GLU 87 CO 0.25 0.04 0.60 1.49 -0.73 0.00 0.00 179.01 180.65 1wa8 h GLU 88 N 0.06 1.18 -0.74 1.92 4.22 -1.92 -0.55 114.58 118.75 1wa8 h GLU 88 Ca 0.63 -0.07 -0.08 0.00 0.08 0.00 0.00 59.36 59.92 1wa8 h GLU 88 Cb 1.37 -0.27 -0.05 0.00 0.50 0.00 0.00 28.75 30.31 1wa8 h GLU 88 CO -0.82 0.78 0.10 0.94 -2.18 0.00 0.00 179.01 177.83 1wa8 n GLN 89 N -4.46 3.61 -0.23 1.92 7.27 0.50 -4.45 117.38 121.54 1wa8 n GLN 89 Ca 0.10 -2.40 0.31 0.00 0.07 0.00 0.00 57.00 55.08 1wa8 n GLN 89 Cb 0.03 -2.06 0.72 0.00 2.41 0.00 0.00 30.24 31.34 1wa8 n GLN 89 CO 0.00 0.00 0.00 -0.56 0.07 0.00 0.00 177.06 176.57 1wa8 h GLN 90 N 2.62 0.00 -0.50 3.69 3.07 0.15 0.83 115.11 124.96 1wa8 h GLN 90 Ca 0.10 0.00 0.13 0.00 0.09 0.00 0.00 58.65 58.96 1wa8 h GLN 90 Cb 1.80 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 29.34 1wa8 h GLN 90 CO 0.47 0.00 0.35 0.37 0.09 0.00 0.00 178.83 180.12 1wa8 h GLN 91 N 0.00 0.11 -0.91 0.06 4.15 -1.82 0.32 115.11 117.03 1wa8 h GLN 91 Ca 0.48 -0.01 -0.54 0.00 0.77 0.00 0.00 58.65 59.36 1wa8 h GLN 91 Cb 2.06 -0.02 -0.29 0.00 0.21 0.00 0.00 27.48 29.45 1wa8 h GLN 91 CO -0.01 0.07 0.57 0.00 -1.93 0.00 0.00 178.83 177.54 1wa8 n ALA 92 N -2.60 5.69 -1.17 3.38 0.00 0.29 -4.81 120.51 121.28 1wa8 n ALA 92 Ca 0.09 -3.18 -0.35 0.00 0.00 0.00 0.00 53.44 49.99 1wa8 n ALA 92 Cb 0.50 -1.42 -0.03 0.00 0.00 0.00 0.00 19.45 18.50 1wa8 n ALA 92 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1wa8 n LEU 93 N -1.04 5.97 -0.01 0.00 7.94 0.11 -4.13 117.00 125.84 1wa8 n LEU 93 Ca 0.57 -3.48 0.09 0.00 -1.11 0.00 0.00 56.01 52.08 1wa8 n LEU 93 Cb 1.21 -1.32 -0.14 0.00 0.53 0.00 0.00 43.42 43.70 1wa8 n LEU 93 CO 0.61 0.79 -0.68 -1.20 -1.11 0.00 0.00 177.39 175.81 1wa8 n SER 94 N 5.30 0.93 0.48 1.96 7.64 -1.26 -3.86 113.62 124.81 1wa8 n SER 94 Ca 0.55 -0.05 -0.19 0.00 1.01 0.00 0.00 58.87 60.19 1wa8 n SER 94 Cb 0.28 1.77 -0.09 0.00 -1.01 0.00 0.00 64.21 65.16 1wa8 n SER 94 CO 0.00 0.00 0.00 -1.28 -3.01 0.00 0.00 175.04 170.75 1wa8 h SER 95 N 0.00 -1.03 0.49 6.43 0.87 -2.00 -3.31 113.55 114.99 1wa8 h SER 95 Ca 0.00 0.03 -0.02 0.00 -1.23 0.00 0.00 61.79 60.57 1wa8 h SER 95 Cb 0.79 0.27 0.00 0.00 -0.44 0.00 0.00 62.40 63.02 1wa8 h SER 95 CO 0.00 -0.69 -0.24 -0.61 -0.53 0.00 0.00 176.83 174.76 1wa8 h GLN 96 N -1.31 -0.63 -6.90 2.24 4.15 -1.93 -3.44 115.11 107.29 1wa8 h GLN 96 Ca -0.12 0.04 -0.57 0.00 0.77 0.00 0.00 58.65 58.77 1wa8 h GLN 96 Cb 0.94 0.14 0.16 0.00 0.21 0.00 0.00 27.48 28.93 1wa8 h GLN 96 CO 0.21 -0.33 0.22 -0.12 -1.93 0.00 0.00 178.83 176.87 1wa8 n MET 97 N -5.26 0.95 0.04 1.69 1.56 -1.25 -4.85 117.12 110.00 1wa8 n MET 97 Ca -0.10 0.37 0.00 0.00 -0.27 0.00 0.00 57.70 57.70 1wa8 n MET 97 Cb 0.31 -2.25 0.00 0.00 2.15 0.00 0.00 33.22 33.43 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 1.20 -0.86 0.00 -5.12 0.00 -1.26 -4.77 105.19 94.39 1wa8 n GLY 98 Ca 0.14 0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.29 1wa8 n GLY 98 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65