#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 -3.80 0.00 2.13 -1.26 -5.00 120.64 112.70 1wa8 n GLU 2 Ca 0.00 0.00 -0.29 0.00 0.66 0.00 0.00 57.16 57.53 1wa8 n GLU 2 Cb 0.00 -0.10 -0.13 0.00 0.27 0.00 0.00 31.44 31.49 1wa8 n GLU 2 CO 0.00 0.00 0.00 -1.64 -0.41 0.00 0.00 177.13 175.08 1wa8 s MET 3 N -1.32 1.78 -0.05 5.31 -1.94 -1.26 -4.84 119.30 116.99 1wa8 s MET 3 Ca 0.00 -2.58 -0.06 0.00 -1.71 0.00 0.00 55.69 51.35 1wa8 s MET 3 Cb 0.00 -2.84 -0.02 0.00 2.01 0.00 0.00 34.83 33.98 1wa8 s MET 3 CO 0.00 -1.20 -0.11 1.17 -0.01 0.00 0.00 175.02 174.87 1wa8 n LYS 4 N 2.91 0.16 0.00 2.03 4.81 -1.26 -4.82 118.16 121.99 1wa8 n LYS 4 Ca 0.13 0.06 0.00 0.00 -0.87 0.00 0.00 58.31 57.64 1wa8 n LYS 4 Cb 0.35 -0.77 0.00 0.00 0.02 0.00 0.00 35.03 34.64 1wa8 n LYS 4 CO 0.00 0.00 0.00 -2.37 1.17 0.00 0.00 177.40 176.20 1wa8 n THR 5 N -3.12 0.00 -1.12 3.15 5.66 -1.26 -4.80 114.28 112.79 1wa8 n THR 5 Ca -0.04 -0.49 -0.43 0.00 -3.05 0.00 0.00 64.05 60.03 1wa8 n THR 5 Cb 0.16 1.01 -0.05 0.00 -1.55 0.00 0.00 70.33 69.90 1wa8 n THR 5 CO 0.00 0.00 0.00 -0.90 -3.05 0.00 0.00 175.07 171.12 1wa8 n ASP 6 N -0.22 -0.21 -0.37 1.09 3.85 -1.26 -4.09 116.55 115.34 1wa8 n ASP 6 Ca 0.00 0.87 0.30 0.00 -0.71 0.00 0.00 54.79 55.26 1wa8 n ASP 6 Cb 0.02 -0.70 0.60 0.00 -1.35 0.00 0.00 41.12 39.70 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 1.94 2.60 -0.55 2.12 0.00 -1.93 1.22 119.26 124.66 1wa8 h ALA 7 Ca -0.35 0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.63 1wa8 h ALA 7 Cb 1.08 0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.94 1wa8 h ALA 7 CO 0.48 -1.06 0.36 0.00 0.00 0.00 0.00 179.25 179.02 1wa8 h ALA 8 N 1.56 0.70 0.03 0.00 0.00 -1.84 0.79 119.26 120.49 1wa8 h ALA 8 Ca 0.67 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.55 1wa8 h ALA 8 Cb 2.04 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 19.62 1wa8 h ALA 8 CO -0.28 0.12 -0.01 0.00 0.00 0.00 0.00 179.25 179.08 1wa8 h THR 9 N 0.73 1.40 -0.21 0.00 1.03 0.10 -1.54 112.91 114.42 1wa8 h THR 9 Ca 0.21 -1.41 0.05 0.00 -0.01 0.00 0.00 66.41 65.25 1wa8 h THR 9 Cb -0.06 2.33 -0.05 0.00 -1.07 0.00 0.00 68.15 69.30 1wa8 h THR 9 CO -0.06 0.35 -0.11 -0.07 -0.01 0.00 0.00 175.52 175.63 1wa8 h LEU 10 N -0.66 -0.35 -2.08 0.00 3.38 -0.39 0.24 115.31 115.45 1wa8 h LEU 10 Ca -0.00 0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.04 1wa8 h LEU 10 Cb 0.61 0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.55 1wa8 h LEU 10 CO 0.01 -0.14 -0.04 0.00 0.09 0.00 0.00 178.44 178.35 1wa8 h ALA 11 N 1.10 1.72 -0.67 1.53 0.00 0.54 3.51 119.26 126.99 1wa8 h ALA 11 Ca 0.12 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 11 Cb 0.26 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 1wa8 h ALA 11 CO -0.27 0.06 0.10 0.37 0.00 0.00 0.00 179.25 179.51 1wa8 h GLN 12 N 0.00 1.10 0.03 0.00 -0.00 0.51 -0.67 115.11 116.09 1wa8 h GLN 12 Ca -0.00 -0.30 -0.38 0.00 -0.00 0.00 0.00 58.65 57.97 1wa8 h GLN 12 Cb 0.09 -0.13 -0.05 0.00 0.00 0.00 0.00 27.48 27.39 1wa8 h GLN 12 CO 0.01 1.01 -2.25 0.39 0.00 0.00 0.00 178.83 177.99 1wa8 n GLU 13 N -4.21 0.66 -0.09 1.69 -0.58 -0.42 -4.18 120.64 113.51 1wa8 n GLU 13 Ca 0.04 0.24 -0.06 0.00 -0.42 0.00 0.00 57.16 56.96 1wa8 n GLU 13 Cb 0.29 -1.59 0.00 0.00 -0.57 0.00 0.00 31.44 29.58 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 -0.20 0.24 -0.90 0.62 0.00 0.64 0.18 119.26 119.85 1wa8 h ALA 14 Ca -0.54 0.12 0.24 0.00 0.00 0.00 0.00 54.91 54.74 1wa8 h ALA 14 Cb 1.83 0.23 -0.05 0.00 0.00 0.00 0.00 17.79 19.81 1wa8 h ALA 14 CO -0.11 -0.45 0.63 0.78 0.00 0.00 0.00 179.25 180.10 1wa8 h GLY 15 N 0.02 0.35 1.59 0.00 0.00 -1.25 0.63 103.07 104.41 1wa8 h GLY 15 Ca 0.16 -0.07 -0.25 0.00 0.00 0.00 0.00 47.33 47.17 1wa8 h GLY 15 CO -0.33 -0.01 -1.07 3.43 0.00 0.00 0.00 176.54 178.56 1wa8 h ASN 16 N 0.15 0.47 0.41 0.19 4.21 -0.89 -3.32 115.58 116.79 1wa8 h ASN 16 Ca 0.45 -0.43 -0.02 0.00 1.21 0.00 0.00 56.30 57.50 1wa8 h ASN 16 Cb 1.52 -0.15 0.00 0.00 -1.12 0.00 0.00 38.32 38.57 1wa8 h ASN 16 CO -0.08 1.27 -0.19 0.15 -1.29 0.00 0.00 177.43 177.29 1wa8 h PHE 17 N 0.15 -0.50 -1.36 1.19 3.57 0.19 -2.96 116.94 117.22 1wa8 h PHE 17 Ca -0.10 -0.01 0.44 0.00 3.53 0.00 0.00 57.97 61.83 1wa8 h PHE 17 Cb 1.75 0.17 -0.11 0.00 2.79 0.00 0.00 35.95 40.55 1wa8 h PHE 17 CO 0.06 -0.18 0.91 0.39 -2.23 0.00 0.00 178.31 177.27 1wa8 n GLU 18 N -5.19 -0.02 -0.04 1.11 1.02 0.66 0.27 120.64 118.45 1wa8 n GLU 18 Ca -0.10 1.05 -0.13 0.00 -0.02 0.00 0.00 57.16 57.96 1wa8 n GLU 18 Cb 0.29 -2.16 -0.09 0.00 -0.02 0.00 0.00 31.44 29.46 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 0.19 -0.31 3.49 2.43 -1.62 -1.37 114.38 117.19 1wa8 h ARG 19 Ca 0.78 -0.12 0.04 0.00 -0.81 0.00 0.00 59.98 59.88 1wa8 h ARG 19 Cb 2.72 0.01 -0.04 0.00 -0.42 0.00 0.00 29.97 32.24 1wa8 h ARG 19 CO -0.29 0.68 0.06 0.82 -1.51 0.00 0.00 179.97 179.73 1wa8 h ILE 20 N -0.28 0.85 0.08 1.20 2.04 0.38 0.19 117.51 121.96 1wa8 h ILE 20 Ca 0.01 -0.06 0.01 0.00 1.00 0.00 0.00 64.86 65.82 1wa8 h ILE 20 Cb 0.66 0.67 -0.02 0.00 -0.74 0.00 0.00 36.82 37.39 1wa8 h ILE 20 CO 0.02 0.03 -0.14 0.28 0.00 0.00 0.00 178.15 178.35 1wa8 h SER 21 N 0.16 -0.38 0.10 1.72 0.02 -1.06 0.58 113.55 114.69 1wa8 h SER 21 Ca 0.14 0.05 0.02 0.00 -0.84 0.00 0.00 61.79 61.16 1wa8 h SER 21 Cb 0.16 0.15 -0.04 0.00 0.14 0.00 0.00 62.40 62.80 1wa8 h SER 21 CO -0.19 -0.20 -0.35 1.23 -1.14 0.00 0.00 176.83 176.17 1wa8 h GLY 22 N -0.27 -0.67 0.72 -3.77 0.00 -0.72 -0.62 103.07 97.73 1wa8 h GLY 22 Ca 0.02 0.42 0.05 0.00 0.00 0.00 0.00 47.33 47.83 1wa8 h GLY 22 CO -0.08 -0.25 0.35 -0.55 0.00 0.00 0.00 176.54 176.00 1wa8 h ASP 23 N -0.57 0.53 -0.99 0.19 3.32 -0.46 0.30 116.42 118.74 1wa8 h ASP 23 Ca 0.03 0.03 0.21 0.00 0.02 0.00 0.00 57.03 57.32 1wa8 h ASP 23 Cb 0.61 -0.08 -0.10 0.00 0.22 0.00 0.00 39.33 39.98 1wa8 h ASP 23 CO -0.22 0.35 0.62 0.25 -1.72 0.00 0.00 179.24 178.51 1wa8 h LEU 24 N 0.66 0.63 -0.20 1.55 5.85 0.99 0.38 115.31 125.17 1wa8 h LEU 24 Ca 0.28 0.08 -0.17 0.00 0.84 0.00 0.00 57.88 58.91 1wa8 h LEU 24 Cb 0.15 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 41.15 1wa8 h LEU 24 CO -0.16 0.21 -0.54 0.11 -0.34 0.00 0.00 178.44 177.71 1wa8 h LYS 25 N 0.60 0.72 -0.23 1.25 1.79 0.51 -1.68 116.57 119.53 1wa8 h LYS 25 Ca 0.56 -0.51 0.05 0.00 -2.18 0.00 0.00 60.65 58.57 1wa8 h LYS 25 Cb 1.09 0.08 -0.05 0.00 -1.58 0.00 0.00 32.23 31.78 1wa8 h LYS 25 CO -0.32 1.13 -0.07 1.15 -1.08 0.00 0.00 179.45 180.26 1wa8 h THR 26 N 0.44 0.74 0.07 -0.16 2.02 0.12 0.39 112.91 116.53 1wa8 h THR 26 Ca -0.01 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.17 1wa8 h THR 26 Cb 1.16 0.74 0.00 0.00 -1.74 0.00 0.00 68.15 68.32 1wa8 h THR 26 CO 0.12 0.00 -0.03 1.56 0.37 0.00 0.00 175.52 177.53 1wa8 h GLN 27 N -0.02 -0.09 -0.80 6.66 7.50 -0.84 -0.15 115.11 127.37 1wa8 h GLN 27 Ca 0.11 0.01 0.13 0.00 0.50 0.00 0.00 58.65 59.40 1wa8 h GLN 27 Cb 0.19 0.02 -0.09 0.00 0.05 0.00 0.00 27.48 27.65 1wa8 h GLN 27 CO -0.25 0.07 0.39 0.82 -1.50 0.00 0.00 178.83 178.36 1wa8 h ILE 28 N -0.24 0.73 -0.76 2.54 2.04 -0.91 0.22 117.51 121.13 1wa8 h ILE 28 Ca -0.01 -0.20 -0.04 0.00 1.00 0.00 0.00 64.86 65.61 1wa8 h ILE 28 Cb 0.20 0.11 -0.03 0.00 -0.74 0.00 0.00 36.82 36.36 1wa8 h ILE 28 CO 0.02 0.10 0.31 -0.78 0.00 0.00 0.00 178.15 177.80 1wa8 h ASP 29 N 0.57 1.05 -0.05 1.72 1.82 0.11 0.00 116.42 121.65 1wa8 h ASP 29 Ca 0.43 -0.17 0.03 0.00 -0.39 0.00 0.00 57.03 56.93 1wa8 h ASP 29 Cb 0.59 -0.27 -0.04 0.00 0.68 0.00 0.00 39.33 40.29 1wa8 h ASP 29 CO -0.35 0.94 -0.18 1.56 -1.61 0.00 0.00 179.24 179.59 1wa8 h GLN 30 N 1.10 -0.27 0.85 0.28 1.08 0.13 0.28 115.11 118.57 1wa8 h GLN 30 Ca 0.25 0.02 -0.04 0.00 -1.45 0.00 0.00 58.65 57.43 1wa8 h GLN 30 Cb 0.21 0.06 0.01 0.00 -0.05 0.00 0.00 27.48 27.71 1wa8 h GLN 30 CO -0.02 -0.18 -0.41 0.28 -0.95 0.00 0.00 178.83 177.55 1wa8 h VAL 31 N -0.28 0.11 -1.19 -0.54 2.07 -0.96 1.97 116.25 117.44 1wa8 h VAL 31 Ca 0.07 -0.08 0.35 0.00 0.82 0.00 0.00 66.70 67.87 1wa8 h VAL 31 Cb 0.37 0.13 -0.11 0.00 -1.52 0.00 0.00 31.29 30.16 1wa8 h VAL 31 CO -0.21 0.00 0.77 -0.33 0.02 0.00 0.00 177.57 177.83 1wa8 h GLU 32 N -1.21 0.21 0.00 1.57 5.08 -0.82 1.99 114.58 121.41 1wa8 h GLU 32 Ca -0.12 -0.01 -0.03 0.00 -1.00 0.00 0.00 59.36 58.20 1wa8 h GLU 32 Cb 0.88 -0.05 -0.00 0.00 0.50 0.00 0.00 28.75 30.08 1wa8 h GLU 32 CO 0.19 0.14 -0.21 1.03 -1.00 0.00 0.00 179.01 179.16 1wa8 h SER 33 N 0.22 0.00 -0.82 1.42 0.87 0.07 -3.34 113.55 111.98 1wa8 h SER 33 Ca 0.71 -0.47 0.12 0.00 -1.23 0.00 0.00 61.79 60.92 1wa8 h SER 33 Cb 2.08 0.00 -0.08 0.00 -0.44 0.00 0.00 62.40 63.95 1wa8 h SER 33 CO -0.35 0.85 0.44 0.74 -0.53 0.00 0.00 176.83 177.98 1wa8 h THR 34 N -1.00 0.82 -0.22 2.23 2.02 0.48 0.47 112.91 117.71 1wa8 h THR 34 Ca -0.04 -0.24 0.06 0.00 0.77 0.00 0.00 66.41 66.96 1wa8 h THR 34 Cb 0.62 0.07 -0.01 0.00 -1.74 0.00 0.00 68.15 67.10 1wa8 h THR 34 CO -0.03 0.13 0.46 0.00 0.37 0.00 0.00 175.52 176.45 1wa8 h ALA 35 N 1.50 1.77 -0.16 6.16 0.00 0.30 -0.37 119.26 128.45 1wa8 h ALA 35 Ca 0.42 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 55.37 1wa8 h ALA 35 Cb 0.49 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.24 1wa8 h ALA 35 CO -0.30 -0.57 -0.19 0.78 0.00 0.00 0.00 179.25 178.97 1wa8 h GLY 36 N 0.00 -0.12 2.00 0.00 0.00 -0.16 0.65 103.07 105.44 1wa8 h GLY 36 Ca 0.10 0.23 -0.00 0.00 0.00 0.00 0.00 47.33 47.66 1wa8 h GLY 36 CO -0.00 -0.17 -0.02 1.76 0.00 0.00 0.00 176.54 178.11 1wa8 h SER 37 N -0.22 0.00 0.00 0.19 0.02 -1.20 0.16 113.55 112.50 1wa8 h SER 37 Ca 0.11 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.06 1wa8 h SER 37 Cb 0.38 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.92 1wa8 h SER 37 CO -0.29 0.02 -0.00 -0.07 -1.14 0.00 0.00 176.83 175.35 1wa8 h LEU 38 N 0.00 0.00 -2.06 5.07 -0.00 -0.62 -2.90 115.31 114.80 1wa8 h LEU 38 Ca -0.00 0.00 0.04 0.00 -0.00 0.00 0.00 57.88 57.92 1wa8 h LEU 38 Cb 0.22 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 40.87 1wa8 h LEU 38 CO 0.00 0.05 0.34 0.06 -0.00 0.00 0.00 178.44 178.90 1wa8 h GLN 39 N -0.11 0.00 -0.01 1.13 3.07 0.16 1.48 115.11 120.84 1wa8 h GLN 39 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1wa8 h GLN 39 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.56 1wa8 h GLN 39 CO 0.00 0.00 -0.05 0.41 0.09 0.00 0.00 178.83 179.28 1wa8 n GLY 40 N -1.32 -0.26 2.93 0.06 0.00 0.56 -4.70 105.19 102.46 1wa8 n GLY 40 Ca 0.01 -0.40 -0.10 0.00 0.00 0.00 0.00 46.02 45.53 1wa8 n GLY 40 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wa8 s GLN 41 N -2.12 0.32 -0.02 1.61 -0.21 0.51 -5.00 119.66 114.74 1wa8 s GLN 41 Ca 0.36 0.55 -0.29 0.00 0.02 0.00 0.00 55.36 56.00 1wa8 s GLN 41 Cb 0.21 -0.48 0.08 0.00 1.00 0.00 0.00 33.01 33.82 1wa8 s GLN 41 CO 0.38 -0.59 0.74 -1.58 -2.12 0.00 0.00 175.29 172.11 1wa8 s TRP 42 N 2.52 -0.56 -0.42 0.91 0.52 -1.25 -4.63 118.94 116.02 1wa8 s TRP 42 Ca 0.10 0.81 0.05 0.00 0.02 0.00 0.00 56.10 57.09 1wa8 s TRP 42 Cb -0.15 0.46 0.20 0.00 -1.15 0.00 0.00 33.47 32.82 1wa8 s TRP 42 CO -0.15 -0.61 0.45 0.54 0.02 0.00 0.00 176.95 177.21 1wa8 n ARG 43 N 0.53 0.39 0.00 4.98 3.00 -1.26 -4.88 116.66 119.42 1wa8 n ARG 43 Ca -0.16 -3.03 0.00 0.00 -0.01 0.00 0.00 57.85 54.65 1wa8 n ARG 43 Cb 0.59 -1.51 0.00 0.00 0.00 0.00 0.00 32.46 31.54 1wa8 n ARG 43 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1wa8 n GLY 44 N 2.39 0.61 0.31 -0.13 0.00 -1.26 -4.71 105.19 102.40 1wa8 n GLY 44 Ca 0.26 -2.00 0.16 0.00 0.00 0.00 0.00 46.02 44.44 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 1.48 -0.87 4.61 0.00 -1.99 -0.38 119.26 122.11 1wa8 h ALA 45 Ca 0.00 -0.00 0.22 0.00 0.00 0.00 0.00 54.91 55.13 1wa8 h ALA 45 Cb 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 17.74 1wa8 h ALA 45 CO 0.00 -0.04 0.60 0.00 0.00 0.00 0.00 179.25 179.81 1wa8 h ALA 46 N 1.97 2.46 0.04 0.00 0.00 -1.98 1.06 119.26 122.81 1wa8 h ALA 46 Ca 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 1wa8 h ALA 46 Cb 0.06 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1wa8 h ALA 46 CO -0.00 -0.73 -0.02 0.78 0.00 0.00 0.00 179.25 179.28 1wa8 h GLY 47 N 0.23 -0.06 0.78 0.00 0.00 -1.40 -1.51 103.07 101.11 1wa8 h GLY 47 Ca 0.44 0.02 0.15 0.00 0.00 0.00 0.00 47.33 47.94 1wa8 h GLY 47 CO -0.11 -0.02 0.46 -0.91 0.00 0.00 0.00 176.54 175.97 1wa8 h THR 48 N -0.12 0.50 0.04 4.70 1.35 -1.57 2.20 112.91 120.00 1wa8 h THR 48 Ca -0.01 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.85 1wa8 h THR 48 Cb 0.04 0.65 0.00 0.00 -1.73 0.00 0.00 68.15 67.12 1wa8 h THR 48 CO 0.01 0.00 -0.02 0.00 -0.25 0.00 0.00 175.52 175.26 1wa8 h ALA 49 N 1.57 -0.05 0.09 6.62 0.00 0.11 -2.43 119.26 125.18 1wa8 h ALA 49 Ca 0.25 -0.25 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wa8 h ALA 49 Cb 1.17 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.98 1wa8 h ALA 49 CO -0.00 -0.27 -0.04 0.00 0.00 0.00 0.00 179.25 178.93 1wa8 h ALA 50 N 0.37 -0.13 -1.44 0.00 0.00 0.19 -1.24 119.26 117.01 1wa8 h ALA 50 Ca -0.00 -0.03 0.48 0.00 0.00 0.00 0.00 54.91 55.36 1wa8 h ALA 50 Cb 0.51 0.05 -0.13 0.00 0.00 0.00 0.00 17.79 18.22 1wa8 h ALA 50 CO 0.01 -0.12 0.95 0.00 0.00 0.00 0.00 179.25 180.09 1wa8 n GLN 51 N -4.75 -0.03 0.03 0.00 -0.00 0.72 0.20 117.38 113.55 1wa8 n GLN 51 Ca -0.02 1.21 -0.20 0.00 -0.00 0.00 0.00 57.00 57.99 1wa8 n GLN 51 Cb 0.05 -2.44 -0.14 0.00 -0.00 0.00 0.00 30.24 27.71 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 1.48 -0.03 0.43 2.61 0.00 -1.50 -2.72 119.26 119.53 1wa8 h ALA 52 Ca 0.88 -0.77 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1wa8 h ALA 52 Cb 2.93 0.18 -0.03 0.00 0.00 0.00 0.00 17.79 20.87 1wa8 h ALA 52 CO -0.39 0.44 -0.49 0.00 0.00 0.00 0.00 179.25 178.81 1wa8 h ALA 53 N 0.04 -1.07 -0.90 0.00 0.00 0.36 0.21 119.26 117.91 1wa8 h ALA 53 Ca -0.17 -0.17 0.14 0.00 0.00 0.00 0.00 54.91 54.71 1wa8 h ALA 53 Cb 1.62 0.72 -0.07 0.00 0.00 0.00 0.00 17.79 20.07 1wa8 h ALA 53 CO 0.12 -1.14 0.58 -0.24 0.00 0.00 0.00 179.25 178.56 1wa8 h VAL 54 N -0.94 0.85 0.40 0.00 3.04 -0.22 0.52 116.25 119.91 1wa8 h VAL 54 Ca -0.05 -0.25 -0.01 0.00 -1.01 0.00 0.00 66.70 65.38 1wa8 h VAL 54 Cb 0.84 0.05 -0.01 0.00 -2.01 0.00 0.00 31.29 30.16 1wa8 h VAL 54 CO -0.10 0.13 -0.29 0.58 -1.01 0.00 0.00 177.57 176.88 1wa8 h VAL 55 N 0.74 0.39 0.06 1.51 2.07 -0.88 0.69 116.25 120.82 1wa8 h VAL 55 Ca 0.45 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.97 1wa8 h VAL 55 Cb 0.67 0.39 0.00 0.00 -1.52 0.00 0.00 31.29 30.82 1wa8 h VAL 55 CO -0.21 0.00 -0.03 0.03 0.02 0.00 0.00 177.57 177.38 1wa8 h ARG 56 N -0.69 -0.08 -0.86 1.57 3.08 0.57 -2.14 114.38 115.84 1wa8 h ARG 56 Ca -0.04 0.01 0.12 0.00 0.07 0.00 0.00 59.98 60.14 1wa8 h ARG 56 Cb 0.59 0.02 -0.06 0.00 0.08 0.00 0.00 29.97 30.59 1wa8 h ARG 56 CO 0.01 0.05 0.55 0.35 -1.07 0.00 0.00 179.97 179.86 1wa8 h PHE 57 N -0.19 0.81 0.52 3.04 3.57 0.13 -1.08 116.94 123.74 1wa8 h PHE 57 Ca -0.01 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.49 1wa8 h PHE 57 Cb 0.16 -0.26 0.01 0.00 2.79 0.00 0.00 35.95 38.65 1wa8 h PHE 57 CO -0.04 0.33 -0.25 1.96 -2.23 0.00 0.00 178.31 178.08 1wa8 h GLN 58 N 0.71 -0.67 -0.30 1.11 1.08 0.80 0.39 115.11 118.23 1wa8 h GLN 58 Ca 0.42 0.05 0.09 0.00 -1.45 0.00 0.00 58.65 57.75 1wa8 h GLN 58 Cb 0.61 0.15 -0.01 0.00 -0.05 0.00 0.00 27.48 28.18 1wa8 h GLN 58 CO -0.18 -0.41 0.26 0.93 -0.95 0.00 0.00 178.83 178.48 1wa8 h GLU 59 N -0.78 0.00 0.00 1.46 4.39 -0.74 0.41 114.58 119.32 1wa8 h GLU 59 Ca -0.07 0.00 -0.20 0.00 0.34 0.00 0.00 59.36 59.43 1wa8 h GLU 59 Cb 0.57 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.19 1wa8 h GLU 59 CO 0.12 0.00 -1.01 0.00 -1.16 0.00 0.00 179.01 176.96 1wa8 h ALA 60 N 1.76 0.45 -0.45 3.43 0.00 -0.61 -3.20 119.26 120.65 1wa8 h ALA 60 Ca 0.14 -0.90 0.04 0.00 0.00 0.00 0.00 54.91 54.19 1wa8 h ALA 60 Cb 0.66 -0.06 -0.04 0.00 0.00 0.00 0.00 17.79 18.34 1wa8 h ALA 60 CO -0.00 1.18 0.21 0.00 0.00 0.00 0.00 179.25 180.64 1wa8 h ALA 61 N 1.09 0.56 0.08 0.00 0.00 0.42 -0.42 119.26 120.99 1wa8 h ALA 61 Ca -0.04 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1wa8 h ALA 61 Cb 1.73 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.47 1wa8 h ALA 61 CO 0.11 -0.14 -0.04 -0.91 0.00 0.00 0.00 179.25 178.27 1wa8 h ASN 62 N 0.43 -0.09 -0.92 0.00 2.35 -1.54 0.22 115.58 116.03 1wa8 h ASN 62 Ca 0.20 -0.01 0.21 0.00 -0.55 0.00 0.00 56.30 56.14 1wa8 h ASN 62 Cb 0.12 0.02 -0.12 0.00 0.05 0.00 0.00 38.32 38.39 1wa8 h ASN 62 CO -0.15 -0.05 0.47 0.11 -1.65 0.00 0.00 177.43 176.17 1wa8 h LYS 63 N -0.12 0.51 -0.29 0.81 1.79 -1.41 0.29 116.57 118.15 1wa8 h LYS 63 Ca -0.01 -0.03 -0.12 0.00 -2.18 0.00 0.00 60.65 58.31 1wa8 h LYS 63 Cb 0.09 -0.11 -0.00 0.00 -1.58 0.00 0.00 32.23 30.62 1wa8 h LYS 63 CO 0.02 0.34 -0.29 1.96 -1.08 0.00 0.00 179.45 180.39 1wa8 h GLN 64 N 0.52 0.72 -0.72 3.15 1.08 -0.35 -2.21 115.11 117.29 1wa8 h GLN 64 Ca 0.56 -0.38 0.11 0.00 -1.45 0.00 0.00 58.65 57.49 1wa8 h GLN 64 Cb 1.01 0.01 -0.05 0.00 -0.05 0.00 0.00 27.48 28.40 1wa8 h GLN 64 CO -0.47 1.00 0.48 0.87 -0.95 0.00 0.00 178.83 179.75 1wa8 h LYS 65 N 0.47 0.54 0.32 1.46 6.56 0.27 0.62 116.57 126.81 1wa8 h LYS 65 Ca 0.05 -0.03 -0.02 0.00 -1.06 0.00 0.00 60.65 59.59 1wa8 h LYS 65 Cb 0.86 -0.12 0.00 0.00 -0.57 0.00 0.00 32.23 32.40 1wa8 h LYS 65 CO 0.07 0.36 -0.16 0.37 -2.06 0.00 0.00 179.45 178.04 1wa8 h GLN 66 N 0.56 -0.42 0.00 3.15 -0.00 -0.59 -1.78 115.11 116.04 1wa8 h GLN 66 Ca 0.34 0.03 -0.00 0.00 -0.00 0.00 0.00 58.65 59.02 1wa8 h GLN 66 Cb 0.56 0.09 -0.00 0.00 0.00 0.00 0.00 27.48 28.13 1wa8 h GLN 66 CO -0.12 -0.09 -0.00 0.93 0.00 0.00 0.00 178.83 179.55 1wa8 h GLU 67 N -0.91 0.00 0.34 1.69 3.07 -0.79 0.79 114.58 118.77 1wa8 h GLU 67 Ca -0.04 0.00 -0.02 0.00 -0.50 0.00 0.00 59.36 58.80 1wa8 h GLU 67 Cb 0.52 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.43 1wa8 h GLU 67 CO 0.07 0.00 -0.16 1.25 -1.40 0.00 0.00 179.01 178.77 1wa8 h LEU 68 N 0.00 -0.39 0.15 1.33 5.85 0.32 -1.64 115.31 120.94 1wa8 h LEU 68 Ca -0.00 -0.16 -0.01 0.00 0.84 0.00 0.00 57.88 58.55 1wa8 h LEU 68 Cb 0.00 0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.14 1wa8 h LEU 68 CO 0.00 0.04 -0.07 -0.78 -0.34 0.00 0.00 178.44 177.29 1wa8 h ASP 69 N -0.93 -0.17 -0.81 1.25 3.58 -0.78 0.43 116.42 119.00 1wa8 h ASP 69 Ca -0.05 -0.27 0.19 0.00 0.42 0.00 0.00 57.03 57.32 1wa8 h ASP 69 Cb 0.53 0.04 -0.15 0.00 1.72 0.00 0.00 39.33 41.47 1wa8 h ASP 69 CO 0.08 0.19 -0.03 1.05 -2.88 0.00 0.00 179.24 177.65 1wa8 h GLU 70 N -0.55 0.07 -0.14 0.28 4.11 0.48 2.19 114.58 121.01 1wa8 h GLU 70 Ca -0.02 -0.00 -0.22 0.00 0.07 0.00 0.00 59.36 59.19 1wa8 h GLU 70 Cb 0.43 -0.02 0.01 0.00 0.50 0.00 0.00 28.75 29.67 1wa8 h GLU 70 CO 0.03 0.04 -0.76 0.82 0.07 0.00 0.00 179.01 179.21 1wa8 h ILE 71 N 0.07 1.28 0.00 -1.06 2.04 -1.21 0.39 117.51 119.02 1wa8 h ILE 71 Ca 0.45 -1.97 -0.02 0.00 1.00 0.00 0.00 64.86 64.32 1wa8 h ILE 71 Cb 0.80 2.02 -0.00 0.00 -0.74 0.00 0.00 36.82 38.89 1wa8 h ILE 71 CO -0.75 0.62 -0.11 -1.28 0.00 0.00 0.00 178.15 176.63 1wa8 h SER 72 N 0.50 0.00 0.38 1.72 0.87 0.41 -2.18 113.55 115.25 1wa8 h SER 72 Ca -0.05 0.00 -0.31 0.00 -1.23 0.00 0.00 61.79 60.19 1wa8 h SER 72 Cb 1.40 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 63.31 1wa8 h SER 72 CO 0.16 0.11 -1.84 0.41 -0.53 0.00 0.00 176.83 175.14 1wa8 n THR 73 N -4.04 1.60 -0.12 2.23 -1.04 0.70 -3.95 114.28 109.66 1wa8 n THR 73 Ca -0.02 -0.79 0.26 0.00 -2.04 0.00 0.00 64.05 61.46 1wa8 n THR 73 Cb 0.20 -1.04 0.72 0.00 -1.82 0.00 0.00 70.33 68.39 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 0.00 0.19 8.00 2.35 0.44 0.91 115.58 127.48 1wa8 h ASN 74 Ca -0.34 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.40 1wa8 h ASN 74 Cb 2.05 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.42 1wa8 h ASN 74 CO 0.07 0.00 -0.09 0.40 -1.65 0.00 0.00 177.43 176.16 1wa8 h ILE 75 N 0.00 0.90 -0.25 2.81 1.08 -1.65 -2.52 117.51 117.88 1wa8 h ILE 75 Ca 0.37 -0.84 0.07 0.00 -0.39 0.00 0.00 64.86 64.08 1wa8 h ILE 75 Cb 1.52 1.37 -0.01 0.00 -3.07 0.00 0.00 36.82 36.63 1wa8 h ILE 75 CO -0.00 0.18 0.36 0.03 -0.69 0.00 0.00 178.15 178.03 1wa8 h ARG 76 N -0.70 0.00 0.00 2.37 3.08 -1.03 0.89 114.38 119.00 1wa8 h ARG 76 Ca -0.03 0.00 -0.12 0.00 0.07 0.00 0.00 59.98 59.90 1wa8 h ARG 76 Cb 0.49 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.52 1wa8 h ARG 76 CO 0.04 0.00 -0.58 1.96 -1.07 0.00 0.00 179.97 180.32 1wa8 h GLN 77 N 0.00 0.00 0.00 0.04 1.08 -1.01 -3.04 115.11 112.17 1wa8 h GLN 77 Ca 0.12 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.32 1wa8 h GLN 77 Cb 0.84 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.27 1wa8 h GLN 77 CO -0.00 0.58 0.00 0.00 -0.95 0.00 0.00 178.83 178.46 1wa8 h ALA 78 N 1.42 1.00 0.00 3.87 0.00 0.12 -3.45 119.26 122.22 1wa8 h ALA 78 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1wa8 h ALA 78 Cb 1.42 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.21 1wa8 h ALA 78 CO 0.08 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.74 1wa8 n GLY 79 N -0.34 1.54 3.45 0.00 0.00 -1.15 -4.96 105.19 103.73 1wa8 n GLY 79 Ca -0.01 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.58 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 4.71 0.00 1.61 1.01 -1.21 -4.56 120.40 119.96 1wa8 s VAL 80 Ca 0.00 -1.54 0.00 0.00 0.00 0.00 0.00 61.98 60.44 1wa8 s VAL 80 Cb 0.00 -4.78 0.00 0.00 0.00 0.00 0.00 36.38 31.60 1wa8 s VAL 80 CO 0.00 -1.51 0.48 0.00 0.00 0.00 0.00 175.10 174.07 1wa8 n GLN 81 N 6.59 0.21 -3.38 2.72 -0.00 -1.26 -4.30 117.38 117.95 1wa8 n GLN 81 Ca 0.23 -0.51 -0.19 0.00 -0.00 0.00 0.00 57.00 56.53 1wa8 n GLN 81 Cb 0.49 -0.54 -0.09 0.00 -0.00 0.00 0.00 30.24 30.10 1wa8 n GLN 81 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.06 178.58 1wa8 s TYR 82 N -0.07 -0.21 0.00 2.61 1.13 -1.26 -4.95 117.35 114.59 1wa8 s TYR 82 Ca 0.00 -0.76 0.00 0.00 -1.41 0.00 0.00 57.07 54.90 1wa8 s TYR 82 Cb 0.00 -0.49 0.00 0.00 -1.10 0.00 0.00 41.96 40.37 1wa8 s TYR 82 CO 0.00 -0.94 0.00 0.45 -2.51 0.00 0.00 175.55 172.55 1wa8 n SER 83 N 4.50 0.09 -0.77 -0.18 2.88 -1.26 -4.72 113.62 114.16 1wa8 n SER 83 Ca 0.08 0.00 0.04 0.00 -1.33 0.00 0.00 58.87 57.66 1wa8 n SER 83 Cb 0.44 0.00 0.14 0.00 -0.75 0.00 0.00 64.21 64.05 1wa8 n SER 83 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1wa8 n ARG 84 N -2.16 2.06 0.11 -1.46 1.74 -1.26 -4.19 116.66 111.50 1wa8 n ARG 84 Ca 0.00 -1.14 0.19 0.00 -0.77 0.00 0.00 57.85 56.13 1wa8 n ARG 84 Cb 0.03 -1.48 0.63 0.00 -1.02 0.00 0.00 32.46 30.62 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 3.21 2.09 -0.45 7.54 0.00 -1.94 0.36 119.26 130.09 1wa8 h ALA 85 Ca 0.00 -0.01 -0.33 0.00 0.00 0.00 0.00 54.91 54.56 1wa8 h ALA 85 Cb 0.70 0.03 -0.14 0.00 0.00 0.00 0.00 17.79 18.39 1wa8 h ALA 85 CO 0.09 -0.83 0.37 -0.25 0.00 0.00 0.00 179.25 178.62 1wa8 n ASP 86 N -3.31 6.38 -0.24 0.00 8.00 -1.26 -4.33 116.55 121.79 1wa8 n ASP 86 Ca 0.08 -3.04 0.04 0.00 0.71 0.00 0.00 54.79 52.59 1wa8 n ASP 86 Cb 0.78 -1.10 0.19 0.00 -0.02 0.00 0.00 41.12 40.97 1wa8 n ASP 86 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1wa8 n GLU 87 N 0.57 1.30 0.26 -1.24 1.02 0.13 -3.80 120.64 118.87 1wa8 n GLU 87 Ca 0.32 -0.46 0.09 0.00 -0.02 0.00 0.00 57.16 57.09 1wa8 n GLU 87 Cb 0.58 -1.17 0.67 0.00 -0.02 0.00 0.00 31.44 31.50 1wa8 n GLU 87 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 1wa8 h GLU 88 N 0.80 0.00 -0.84 3.49 3.07 -1.84 0.15 114.58 119.42 1wa8 h GLU 88 Ca 0.00 0.00 -0.04 0.00 -0.50 0.00 0.00 59.36 58.82 1wa8 h GLU 88 Cb 0.18 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.06 1wa8 h GLU 88 CO 0.00 0.00 0.06 1.04 -1.40 0.00 0.00 179.01 178.71 1wa8 n GLN 89 N -4.46 2.65 0.14 2.33 3.00 -1.25 -3.99 117.38 115.80 1wa8 n GLN 89 Ca -0.03 -1.50 0.13 0.00 -0.01 0.00 0.00 57.00 55.59 1wa8 n GLN 89 Cb 0.11 -1.82 0.45 0.00 0.00 0.00 0.00 30.24 28.98 1wa8 n GLN 89 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.06 177.43 1wa8 h GLN 90 N 1.66 0.00 0.00 -1.09 4.15 -0.98 -3.36 115.11 115.49 1wa8 h GLN 90 Ca 0.06 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.48 1wa8 h GLN 90 Cb 1.34 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.03 1wa8 h GLN 90 CO 0.29 0.00 0.00 1.04 -1.93 0.00 0.00 178.83 178.23 1wa8 n GLN 91 N -2.41 0.00 0.00 1.69 3.00 -1.26 -4.86 117.38 113.55 1wa8 n GLN 91 Ca 0.03 0.35 0.00 0.00 -0.01 0.00 0.00 57.00 57.37 1wa8 n GLN 91 Cb 0.34 -0.98 0.00 0.00 0.00 0.00 0.00 30.24 29.60 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 -0.97 1.84 -1.24 -1.58 0.00 -1.26 -5.09 120.51 112.22 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 -0.11 0.00 0.00 0.00 177.50 177.39 1wa8 n LEU 93 N -0.84 0.00 -0.74 0.00 -0.00 -1.26 -4.95 117.00 109.21 1wa8 n LEU 93 Ca 0.00 0.00 0.06 0.00 -0.00 0.00 0.00 56.01 56.07 1wa8 n LEU 93 Cb 0.00 0.00 0.15 0.00 -0.00 0.00 0.00 43.42 43.57 1wa8 n LEU 93 CO 0.00 0.00 0.31 -1.20 -0.00 0.00 0.00 177.39 176.50 1wa8 n SER 94 N -0.74 1.56 -0.32 1.96 7.64 -1.26 -4.79 113.62 117.67 1wa8 n SER 94 Ca 0.00 -3.34 0.31 0.00 1.01 0.00 0.00 58.87 56.85 1wa8 n SER 94 Cb 0.00 -0.46 0.57 0.00 -1.01 0.00 0.00 64.21 63.31 1wa8 n SER 94 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1wa8 n SER 95 N -0.75 0.32 -0.01 6.43 7.64 -1.26 0.19 113.62 126.18 1wa8 n SER 95 Ca 0.15 1.63 -0.02 0.00 1.01 0.00 0.00 58.87 61.65 1wa8 n SER 95 Cb 0.79 -0.79 -0.12 0.00 -1.01 0.00 0.00 64.21 63.09 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 -5.23 0.64 -1.51 1.43 -0.06 -1.26 -4.95 117.38 106.44 1wa8 n GLN 96 Ca 0.37 0.12 -0.29 0.00 -2.00 0.00 0.00 57.00 55.20 1wa8 n GLN 96 Cb 1.24 -1.71 0.16 0.00 -4.06 0.00 0.00 30.24 25.88 1wa8 n GLN 96 CO 0.00 0.00 0.00 -1.64 -0.20 0.00 0.00 177.06 175.22 1wa8 s MET 97 N -2.88 0.67 0.54 3.69 -1.94 0.52 -5.02 119.30 114.88 1wa8 s MET 97 Ca -0.05 0.14 -0.18 0.00 -1.71 0.00 0.00 55.69 53.88 1wa8 s MET 97 Cb 0.09 -1.80 -0.06 0.00 2.01 0.00 0.00 34.83 35.07 1wa8 s MET 97 CO 0.83 -2.49 1.06 0.20 -0.01 0.00 0.00 175.02 174.62 1wa8 s GLY 98 N -4.11 2.40 0.00 -0.03 0.00 -1.26 -4.89 107.32 99.43 1wa8 s GLY 98 Ca 0.66 0.58 0.00 0.00 0.00 0.00 0.00 44.72 45.96 1wa8 s GLY 98 CO 0.54 0.91 0.41 0.33 0.00 0.00 0.00 173.10 175.28