#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wdm n ASN 9 N 0.00 -6.36 -3.81 0.55 3.02 -1.26 -5.04 115.26 102.35 2wdm n ASN 9 Ca 0.00 1.27 -0.26 0.00 -0.03 0.00 0.00 54.58 55.55 2wdm n ASN 9 Cb 0.00 -3.98 -0.17 0.00 -0.61 0.00 0.00 39.78 35.02 2wdm n ASN 9 CO 0.00 0.00 0.00 -0.22 -2.62 0.00 0.00 177.26 174.42 2wdm s LEU 10 N -1.64 1.13 0.00 3.41 2.96 -1.26 -5.02 118.68 118.26 2wdm s LEU 10 Ca 0.00 -0.48 0.00 0.00 -0.22 0.00 0.00 54.13 53.43 2wdm s LEU 10 Cb 0.00 -0.67 0.00 0.00 0.50 0.00 0.00 46.19 46.02 2wdm s LEU 10 CO 0.00 -0.21 0.35 -1.20 -1.32 0.00 0.00 176.35 173.97 2wdm n SER 11 N 5.01 1.05 0.02 3.68 7.64 -1.26 -2.03 113.62 127.73 2wdm n SER 11 Ca -0.10 -0.74 0.11 0.00 1.01 0.00 0.00 58.87 59.16 2wdm n SER 11 Cb 0.49 -0.18 -0.02 0.00 -1.01 0.00 0.00 64.21 63.48 2wdm n SER 11 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2wdm n ALA 12 N 0.77 3.53 0.23 -0.43 0.00 -1.26 -3.70 120.51 119.65 2wdm n ALA 12 Ca 0.00 -0.45 0.07 0.00 0.00 0.00 0.00 53.44 53.06 2wdm n ALA 12 Cb 0.18 -0.92 0.33 0.00 0.00 0.00 0.00 19.45 19.04 2wdm n ALA 12 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.50 178.97 2wdm n LEU 13 N -1.93 0.29 0.14 0.00 -0.00 -0.86 -0.38 117.00 114.26 2wdm n LEU 13 Ca 0.01 0.61 0.05 0.00 -0.00 0.00 0.00 56.01 56.68 2wdm n LEU 13 Cb 0.44 -0.61 0.50 0.00 -0.00 0.00 0.00 43.42 43.75 2wdm n LEU 13 CO 0.41 -0.58 1.04 0.50 -0.00 0.00 0.00 177.39 178.76 2wdm h LYS 14 N 0.00 0.23 -0.12 1.47 3.64 -1.83 0.13 116.57 120.09 2wdm h LYS 14 Ca 0.00 -0.03 -0.07 0.00 -1.27 0.00 0.00 60.65 59.29 2wdm h LYS 14 Cb 0.13 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.89 2wdm h LYS 14 CO 0.00 0.22 -0.23 0.00 -2.27 0.00 0.00 179.45 177.17 2wdm h ARG 15 N 0.23 0.21 0.56 1.90 2.47 -0.99 -2.68 114.38 116.09 2wdm h ARG 15 Ca 0.06 -0.06 -0.03 0.00 -1.26 0.00 0.00 59.98 58.69 2wdm h ARG 15 Cb 0.10 -0.02 0.01 0.00 -1.65 0.00 0.00 29.97 28.41 2wdm h ARG 15 CO -0.00 0.44 -0.27 1.25 0.56 0.00 0.00 179.97 181.95 2wdm h HIS 16 N 0.20 -0.70 -0.81 3.04 2.76 -0.87 -1.45 115.15 117.31 2wdm h HIS 16 Ca 0.03 -0.02 0.16 0.00 -2.20 0.00 0.00 60.37 58.34 2wdm h HIS 16 Cb 0.52 0.23 -0.15 0.00 1.55 0.00 0.00 27.41 29.56 2wdm h HIS 16 CO 0.01 -0.38 -0.23 0.00 -1.30 0.00 0.00 177.93 176.02 2wdm h ARG 17 N -1.10 -0.02 0.54 5.26 3.08 -1.35 0.20 114.38 120.99 2wdm h ARG 17 Ca -0.08 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 59.96 2wdm h ARG 17 Cb 0.63 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.67 2wdm h ARG 17 CO 0.13 -0.01 -0.48 1.96 -1.07 0.00 0.00 179.97 180.49 2wdm h GLN 18 N -0.02 -0.97 -0.77 0.04 4.20 -1.49 -2.29 115.11 113.81 2wdm h GLN 18 Ca 0.38 0.07 0.15 0.00 0.06 0.00 0.00 58.65 59.31 2wdm h GLN 18 Cb 0.60 0.22 -0.15 0.00 0.30 0.00 0.00 27.48 28.45 2wdm h GLN 18 CO -0.84 -0.65 -0.20 0.45 -0.67 0.00 0.00 178.83 176.93 2wdm n SER 19 N -5.56 -0.29 0.04 1.46 2.88 0.54 0.11 113.62 112.80 2wdm n SER 19 Ca -0.12 1.33 -0.11 0.00 -1.33 0.00 0.00 58.87 58.64 2wdm n SER 19 Cb 0.46 -0.40 -0.05 0.00 -0.75 0.00 0.00 64.21 63.47 2wdm n SER 19 CO 0.00 0.00 0.00 -0.07 -1.23 0.00 0.00 175.04 173.74 2wdm h LEU 20 N 0.00 -0.32 -1.81 2.46 3.38 -0.49 0.75 115.31 119.27 2wdm h LEU 20 Ca 0.37 0.05 0.00 0.00 0.09 0.00 0.00 57.88 58.39 2wdm h LEU 20 Cb 0.56 0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.44 2wdm h LEU 20 CO -0.80 -0.16 0.13 0.11 0.09 0.00 0.00 178.44 177.82 2wdm h LYS 21 N -0.18 0.26 0.25 1.13 1.57 0.11 -0.54 116.57 119.17 2wdm h LYS 21 Ca 0.05 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.80 2wdm h LYS 21 Cb 0.24 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.49 2wdm h LYS 21 CO -0.12 0.17 -0.12 0.00 -0.57 0.00 0.00 179.45 178.80 2wdm h ARG 22 N 0.26 -0.33 -0.96 3.15 3.08 0.12 -2.15 114.38 117.55 2wdm h ARG 22 Ca 0.07 0.02 0.18 0.00 0.07 0.00 0.00 59.98 60.33 2wdm h ARG 22 Cb -0.02 0.07 -0.09 0.00 0.08 0.00 0.00 29.97 30.02 2wdm h ARG 22 CO -0.02 0.01 0.61 -0.09 -1.07 0.00 0.00 179.97 179.42 2wdm h ARG 23 N -0.93 0.64 -0.18 0.04 2.43 0.69 -0.83 114.38 116.25 2wdm h ARG 23 Ca -0.03 -0.04 -0.01 0.00 -0.81 0.00 0.00 59.98 59.09 2wdm h ARG 23 Cb 0.50 -0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 29.89 2wdm h ARG 23 CO 0.06 0.42 0.08 1.25 -1.51 0.00 0.00 179.97 180.27 2wdm h LEU 24 N 0.66 0.24 0.32 3.80 7.12 -1.09 -2.34 115.31 124.02 2wdm h LEU 24 Ca 0.52 -0.14 -0.02 0.00 0.13 0.00 0.00 57.88 58.38 2wdm h LEU 24 Cb 0.94 -0.06 0.00 0.00 -0.53 0.00 0.00 40.66 41.01 2wdm h LEU 24 CO -0.28 0.31 -0.16 -0.09 -0.13 0.00 0.00 178.44 178.09 2wdm h ARG 25 N 0.15 -0.42 0.00 1.25 2.43 -0.47 -2.86 114.38 114.46 2wdm h ARG 25 Ca 0.06 0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.26 2wdm h ARG 25 Cb 0.14 0.10 0.00 0.00 -0.42 0.00 0.00 29.97 29.78 2wdm h ARG 25 CO -0.01 -0.22 0.00 -2.95 -1.51 0.00 0.00 179.97 175.28 2wdm h ASN 26 N -0.53 0.00 -0.10 -3.80 -0.00 -1.53 -2.14 115.58 107.49 2wdm h ASN 26 Ca -0.04 0.00 -0.11 0.00 -0.00 0.00 0.00 56.30 56.15 2wdm h ASN 26 Cb 0.39 0.00 -0.01 0.00 -0.00 0.00 0.00 38.32 38.70 2wdm h ASN 26 CO 0.07 0.00 -0.29 0.50 -0.00 0.00 0.00 177.43 177.72 2wdm h LYS 27 N 0.00 0.56 0.00 4.14 3.11 -1.32 -2.20 116.57 120.86 2wdm h LYS 27 Ca 0.00 -0.24 0.00 0.00 -2.81 0.00 0.00 60.65 57.60 2wdm h LYS 27 Cb 0.61 -0.02 0.00 0.00 -1.00 0.00 0.00 32.23 31.82 2wdm h LYS 27 CO 0.00 0.79 0.00 0.00 -2.81 0.00 0.00 179.45 177.43 2wdm n ALA 28 N -2.49 -0.03 0.14 5.00 0.00 -0.83 -0.85 120.51 121.45 2wdm n ALA 28 Ca -0.01 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.47 2wdm n ALA 28 Cb 0.44 0.00 0.20 0.00 0.00 0.00 0.00 19.45 20.09 2wdm n ALA 28 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 2wdm n LYS 29 N -0.60 0.05 -0.05 0.00 2.85 -1.08 -1.03 118.16 118.32 2wdm n LYS 29 Ca 0.00 0.48 -0.02 0.00 -1.05 0.00 0.00 58.31 57.72 2wdm n LYS 29 Cb 0.00 -2.10 -0.01 0.00 -0.65 0.00 0.00 35.03 32.28 2wdm n LYS 29 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 177.40 177.13 2wdm h LYS 30 N 0.00 0.00 -0.33 -1.58 3.11 -1.32 -2.83 116.57 113.63 2wdm h LYS 30 Ca 0.00 0.00 0.09 0.00 -2.81 0.00 0.00 60.65 57.93 2wdm h LYS 30 Cb 0.85 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 32.06 2wdm h LYS 30 CO 0.00 0.00 0.43 0.66 -2.81 0.00 0.00 179.45 177.73 2wdm h SER 31 N -0.84 0.00 0.40 4.20 4.64 0.74 1.21 113.55 123.90 2wdm h SER 31 Ca 0.00 0.00 -0.23 0.00 -0.47 0.00 0.00 61.79 61.09 2wdm h SER 31 Cb 0.19 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.28 2wdm h SER 31 CO 0.00 0.00 -0.99 0.00 -0.87 0.00 0.00 176.83 174.97 2wdm h ALA 32 N 1.45 0.33 -0.70 5.18 0.00 -1.38 -1.31 119.26 122.83 2wdm h ALA 32 Ca 0.15 -0.74 -0.01 0.00 0.00 0.00 0.00 54.91 54.32 2wdm h ALA 32 Cb 1.01 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.75 2wdm h ALA 32 CO -0.00 0.84 0.41 0.82 0.00 0.00 0.00 179.25 181.32 2wdm h ILE 33 N 0.20 1.21 0.39 0.00 1.08 0.17 -1.07 117.51 119.49 2wdm h ILE 33 Ca -0.09 -0.48 -0.02 0.00 -0.39 0.00 0.00 64.86 63.88 2wdm h ILE 33 Cb 1.64 0.26 0.00 0.00 -3.07 0.00 0.00 36.82 35.65 2wdm h ILE 33 CO 0.17 0.22 -0.19 0.11 -0.69 0.00 0.00 178.15 177.77 2wdm h LYS 34 N 0.95 -0.51 -0.47 2.37 1.57 -1.09 -2.12 116.57 117.28 2wdm h LYS 34 Ca 0.25 0.03 0.14 0.00 -1.87 0.00 0.00 60.65 59.20 2wdm h LYS 34 Cb -0.00 0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.40 2wdm h LYS 34 CO -0.04 -0.34 0.39 1.79 -0.57 0.00 0.00 179.45 180.68 2wdm h THR 35 N -0.58 0.60 0.00 -0.16 1.35 -1.26 0.67 112.91 113.53 2wdm h THR 35 Ca -0.05 0.00 -0.08 0.00 -0.55 0.00 0.00 66.41 65.73 2wdm h THR 35 Cb 0.40 0.72 -0.01 0.00 -1.73 0.00 0.00 68.15 67.53 2wdm h THR 35 CO 0.09 0.00 -0.36 0.25 -0.25 0.00 0.00 175.52 175.25 2wdm h LEU 36 N 0.00 0.00 0.00 3.87 7.12 -1.11 -1.25 115.31 123.95 2wdm h LEU 36 Ca 0.22 0.00 -0.12 0.00 0.13 0.00 0.00 57.88 58.11 2wdm h LEU 36 Cb 1.00 0.00 -0.02 0.00 -0.53 0.00 0.00 40.66 41.11 2wdm h LEU 36 CO -0.00 0.36 -0.67 0.28 -0.13 0.00 0.00 178.44 178.28 2wdm h SER 37 N 0.00 0.01 -0.91 1.25 0.02 0.83 -2.25 113.55 112.51 2wdm h SER 37 Ca -0.00 -0.75 0.25 0.00 -0.84 0.00 0.00 61.79 60.44 2wdm h SER 37 Cb 0.98 -0.00 -0.14 0.00 0.14 0.00 0.00 62.40 63.37 2wdm h SER 37 CO 0.05 1.26 0.34 0.11 -1.14 0.00 0.00 176.83 177.45 2wdm h LYS 38 N -0.97 0.26 0.09 3.45 1.57 -0.37 0.25 116.57 120.85 2wdm h LYS 38 Ca -0.18 -0.02 -0.00 0.00 -1.87 0.00 0.00 60.65 58.58 2wdm h LYS 38 Cb 1.18 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.43 2wdm h LYS 38 CO -0.10 0.17 -0.04 -0.22 -0.57 0.00 0.00 179.45 178.69 2wdm h LYS 39 N 0.27 -0.12 0.05 3.15 3.64 -1.32 -2.65 116.57 119.58 2wdm h LYS 39 Ca 0.59 0.01 0.02 0.00 -1.27 0.00 0.00 60.65 60.01 2wdm h LYS 39 Cb 1.23 0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 33.03 2wdm h LYS 39 CO -0.62 0.33 -0.23 0.00 -2.27 0.00 0.00 179.45 176.65 2wdm h ALA 40 N 0.22 -0.34 -0.71 5.00 0.00 -0.27 -2.83 119.26 120.33 2wdm h ALA 40 Ca -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 2wdm h ALA 40 Cb 0.50 0.40 -0.03 0.00 0.00 0.00 0.00 17.79 18.65 2wdm h ALA 40 CO 0.02 -0.75 0.44 -0.84 0.00 0.00 0.00 179.25 178.13 2wdm h ILE 41 N -0.39 1.20 -1.07 0.00 3.07 -0.74 -2.54 117.51 117.04 2wdm h ILE 41 Ca 0.05 -0.42 0.29 0.00 1.55 0.00 0.00 64.86 66.33 2wdm h ILE 41 Cb 0.45 0.19 -0.07 0.00 -0.27 0.00 0.00 36.82 37.12 2wdm h ILE 41 CO -0.18 0.20 0.73 -0.61 -1.05 0.00 0.00 178.15 177.24 2wdm h GLN 42 N 0.97 0.20 0.00 0.16 5.75 -1.21 0.16 115.11 121.14 2wdm h GLN 42 Ca 0.26 -0.01 -0.00 0.00 -0.15 0.00 0.00 58.65 58.75 2wdm h GLN 42 Cb -0.05 -0.04 0.00 0.00 1.07 0.00 0.00 27.48 28.45 2wdm h GLN 42 CO -0.05 0.13 -0.00 -0.07 -2.65 0.00 0.00 178.83 176.19 2wdm h LEU 43 N 0.20 -0.00 -1.71 -2.39 3.38 -1.40 -0.38 115.31 113.01 2wdm h LEU 43 Ca 0.56 -0.49 0.22 0.00 0.09 0.00 0.00 57.88 58.26 2wdm h LEU 43 Cb 1.80 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 42.49 2wdm h LEU 43 CO -0.16 0.74 0.60 0.00 0.09 0.00 0.00 178.44 179.71 2wdm h ALA 44 N -0.50 2.45 0.33 1.53 0.00 -1.25 0.40 119.26 122.22 2wdm h ALA 44 Ca -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 2wdm h ALA 44 Cb 0.50 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.30 2wdm h ALA 44 CO 0.00 -0.72 -0.16 0.37 0.00 0.00 0.00 179.25 178.74 2wdm h GLN 45 N 0.23 -0.43 -0.05 0.00 -0.00 -0.77 -2.96 115.11 111.12 2wdm h GLN 45 Ca 0.44 0.03 0.00 0.00 -0.00 0.00 0.00 58.65 59.12 2wdm h GLN 45 Cb 1.36 0.10 0.00 0.00 0.00 0.00 0.00 27.48 28.93 2wdm h GLN 45 CO -0.11 -0.29 0.00 -1.91 0.00 0.00 0.00 178.83 176.53 2wdm n GLU 46 N -4.85 0.19 -2.85 1.69 2.13 -0.15 -4.82 120.64 111.97 2wdm n GLU 46 Ca -0.06 0.00 -0.00 0.00 0.66 0.00 0.00 57.16 57.76 2wdm n GLU 46 Cb 0.18 -1.03 -0.00 0.00 0.27 0.00 0.00 31.44 30.86 2wdm n GLU 46 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2wdm n GLY 47 N -0.11 -3.10 0.00 8.31 0.00 0.13 -4.98 105.19 105.44 2wdm n GLY 47 Ca 0.00 0.37 0.00 0.00 0.00 0.00 0.00 46.02 46.39 2wdm n GLY 47 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2wdm n LYS 48 N 0.92 3.32 0.00 1.61 4.76 -0.56 -4.94 118.16 123.26 2wdm n LYS 48 Ca -0.01 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.43 2wdm n LYS 48 Cb 0.16 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.35 2wdm n LYS 48 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 2wdm n ALA 49 N -3.00 0.00 0.07 7.82 0.00 -1.26 -4.92 120.51 119.22 2wdm n ALA 49 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.31 2wdm n ALA 49 Cb 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.37 2wdm n ALA 49 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 2wdm h GLU 50 N 0.00 -0.14 -0.87 0.00 4.11 -1.95 -2.52 114.58 113.20 2wdm h GLU 50 Ca 0.00 0.01 0.15 0.00 0.07 0.00 0.00 59.36 59.59 2wdm h GLU 50 Cb 0.00 0.03 -0.10 0.00 0.50 0.00 0.00 28.75 29.19 2wdm h GLU 50 CO 0.00 0.11 0.45 1.05 0.07 0.00 0.00 179.01 180.70 2wdm h GLU 51 N -0.39 0.61 -1.00 1.06 4.11 -1.96 2.56 114.58 119.56 2wdm h GLU 51 Ca -0.02 -0.04 0.17 0.00 0.07 0.00 0.00 59.36 59.55 2wdm h GLU 51 Cb 0.32 -0.14 -0.10 0.00 0.50 0.00 0.00 28.75 29.33 2wdm h GLU 51 CO 0.02 0.41 0.62 0.00 0.07 0.00 0.00 179.01 180.13 2wdm h ALA 52 N 1.57 1.64 0.02 1.06 0.00 -1.79 -0.77 119.26 120.98 2wdm h ALA 52 Ca 0.48 0.06 -0.25 0.00 0.00 0.00 0.00 54.91 55.21 2wdm h ALA 52 Cb 0.69 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.34 2wdm h ALA 52 CO -0.37 0.02 -1.34 -0.07 0.00 0.00 0.00 179.25 177.49 2wdm h LEU 53 N 0.82 0.06 -1.03 0.00 3.38 0.99 -3.20 115.31 116.33 2wdm h LEU 53 Ca 0.56 -0.57 0.31 0.00 0.09 0.00 0.00 57.88 58.27 2wdm h LEU 53 Cb 0.80 -0.02 -0.14 0.00 0.09 0.00 0.00 40.66 41.39 2wdm h LEU 53 CO -0.35 1.53 0.59 0.50 0.09 0.00 0.00 178.44 180.80 2wdm h LYS 54 N -0.86 0.34 0.54 1.13 3.64 0.42 0.44 116.57 122.21 2wdm h LYS 54 Ca -0.36 -0.02 -0.03 0.00 -1.27 0.00 0.00 60.65 58.98 2wdm h LYS 54 Cb 1.40 -0.08 0.01 0.00 -0.41 0.00 0.00 32.23 33.14 2wdm h LYS 54 CO -0.17 0.23 -0.26 0.82 -2.27 0.00 0.00 179.45 177.80 2wdm h ILE 55 N 0.35 0.00 -0.79 2.00 1.08 -1.30 -1.74 117.51 117.12 2wdm h ILE 55 Ca 0.72 -0.41 0.11 0.00 -0.39 0.00 0.00 64.86 64.89 2wdm h ILE 55 Cb 1.65 0.00 -0.12 0.00 -3.07 0.00 0.00 36.82 35.27 2wdm h ILE 55 CO -0.57 0.00 -0.46 -0.03 -0.69 0.00 0.00 178.15 176.40 2wdm h MET 56 N -1.13 -0.11 -0.71 2.37 4.05 -1.08 0.70 114.93 119.02 2wdm h MET 56 Ca -0.07 0.01 0.13 0.00 -0.28 0.00 0.00 59.70 59.48 2wdm h MET 56 Cb 0.55 0.03 -0.09 0.00 -0.80 0.00 0.00 31.60 31.29 2wdm h MET 56 CO 0.12 -0.07 0.27 -0.09 0.23 0.00 0.00 176.91 177.37 2wdm h ARG 57 N -0.12 0.42 -0.04 0.39 2.43 -0.27 0.44 114.38 117.63 2wdm h ARG 57 Ca 0.22 -0.03 -0.07 0.00 -0.81 0.00 0.00 59.98 59.29 2wdm h ARG 57 Cb 0.54 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.98 2wdm h ARG 57 CO -0.83 0.28 -0.31 -0.22 -1.51 0.00 0.00 179.97 177.39 2wdm h LYS 58 N 0.43 0.08 -0.05 0.20 1.63 0.66 -2.38 116.57 117.14 2wdm h LYS 58 Ca 0.38 -0.03 -0.01 0.00 -0.85 0.00 0.00 60.65 60.14 2wdm h LYS 58 Cb 0.55 -0.01 -0.00 0.00 -0.60 0.00 0.00 32.23 32.17 2wdm h LYS 58 CO -0.38 0.38 -0.01 0.00 -3.45 0.00 0.00 179.45 176.00 2wdm h ALA 59 N 1.62 0.07 -0.82 5.00 0.00 0.42 -2.71 119.26 122.85 2wdm h ALA 59 Ca 0.01 -0.19 0.15 0.00 0.00 0.00 0.00 54.91 54.88 2wdm h ALA 59 Cb 0.58 -0.02 -0.10 0.00 0.00 0.00 0.00 17.79 18.25 2wdm h ALA 59 CO 0.04 -0.24 0.37 1.49 0.00 0.00 0.00 179.25 180.92 2wdm h GLU 60 N -0.24 0.50 0.76 0.00 4.81 -0.05 -0.88 114.58 119.48 2wdm h GLU 60 Ca 0.01 -0.03 -0.03 0.00 -0.13 0.00 0.00 59.36 59.18 2wdm h GLU 60 Cb 0.38 -0.11 -0.00 0.00 0.63 0.00 0.00 28.75 29.65 2wdm h GLU 60 CO 0.00 0.33 -0.48 1.03 -0.73 0.00 0.00 179.01 179.17 2wdm h SER 61 N 0.52 -1.21 -0.92 1.04 0.87 -1.30 -2.29 113.55 110.26 2wdm h SER 61 Ca 0.46 0.07 0.19 0.00 -1.23 0.00 0.00 61.79 61.28 2wdm h SER 61 Cb 0.70 0.36 -0.11 0.00 -0.44 0.00 0.00 62.40 62.90 2wdm h SER 61 CO -0.40 -0.73 0.49 -0.07 -0.53 0.00 0.00 176.83 175.58 2wdm h LEU 62 N -1.17 0.55 0.36 2.23 3.38 -1.03 0.14 115.31 119.78 2wdm h LEU 62 Ca -0.10 0.12 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 2wdm h LEU 62 Cb 0.94 0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.73 2wdm h LEU 62 CO 0.10 0.15 -0.17 0.40 0.09 0.00 0.00 178.44 179.00 2wdm h ILE 63 N 0.58 0.00 -0.70 1.22 2.04 -1.02 -2.11 117.51 117.52 2wdm h ILE 63 Ca 0.54 -0.01 0.15 0.00 1.00 0.00 0.00 64.86 66.55 2wdm h ILE 63 Cb 0.91 0.00 -0.12 0.00 -0.74 0.00 0.00 36.82 36.87 2wdm h ILE 63 CO -0.43 0.00 -0.02 0.44 0.00 0.00 0.00 178.15 178.14 2wdm h ASP 64 N -0.50 -0.36 -1.07 1.72 5.19 -1.14 0.73 116.42 120.99 2wdm h ASP 64 Ca -0.05 0.18 0.29 0.00 -0.62 0.00 0.00 57.03 56.83 2wdm h ASP 64 Cb 0.37 0.33 -0.10 0.00 0.18 0.00 0.00 39.33 40.12 2wdm h ASP 64 CO 0.08 -0.17 0.69 0.11 -3.12 0.00 0.00 179.24 176.84 2wdm h LYS 65 N 0.09 0.34 0.00 3.56 1.79 -0.63 0.33 116.57 122.05 2wdm h LYS 65 Ca 0.37 -0.02 -0.11 0.00 -2.18 0.00 0.00 60.65 58.72 2wdm h LYS 65 Cb 0.63 -0.08 -0.02 0.00 -1.58 0.00 0.00 32.23 31.19 2wdm h LYS 65 CO -0.63 0.23 -0.50 0.00 -1.08 0.00 0.00 179.45 177.47 2wdm h ALA 66 N 1.62 0.94 0.00 3.86 0.00 0.12 -2.95 119.26 122.85 2wdm h ALA 66 Ca 0.62 -0.46 -0.06 0.00 0.00 0.00 0.00 54.91 55.02 2wdm h ALA 66 Cb 1.64 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 19.34 2wdm h ALA 66 CO -0.32 0.63 -0.29 0.00 0.00 0.00 0.00 179.25 179.27 2wdm h ALA 67 N 1.50 1.09 -0.75 0.00 0.00 -0.00 -2.71 119.26 118.39 2wdm h ALA 67 Ca -0.01 -0.27 0.05 0.00 0.00 0.00 0.00 54.91 54.69 2wdm h ALA 67 Cb 1.04 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.73 2wdm h ALA 67 CO 0.07 0.37 0.45 0.87 0.00 0.00 0.00 179.25 181.00 2wdm h LYS 68 N 0.00 0.82 0.00 0.00 1.57 -1.32 -3.44 116.57 114.20 2wdm h LYS 68 Ca -0.00 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.73 2wdm h LYS 68 Cb 0.74 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.87 2wdm h LYS 68 CO 0.04 0.54 0.00 0.41 -0.57 0.00 0.00 179.45 179.87 2wdm n GLY 69 N -1.30 0.18 1.20 3.86 0.00 -1.02 -4.98 105.19 103.12 2wdm n GLY 69 Ca 0.10 -1.79 0.09 0.00 0.00 0.00 0.00 46.02 44.41 2wdm n GLY 69 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2wdm n SER 70 N -0.55 3.49 0.00 1.61 7.64 -1.26 -4.79 113.62 119.76 2wdm n SER 70 Ca 0.00 -2.15 0.00 0.00 1.01 0.00 0.00 58.87 57.73 2wdm n SER 70 Cb 0.00 -0.45 0.00 0.00 -1.01 0.00 0.00 64.21 62.75 2wdm n SER 70 CO 0.00 0.00 0.00 0.41 -3.01 0.00 0.00 175.04 172.44 2wdm n THR 71 N 1.09 0.00 -1.02 0.44 -1.04 -1.25 -4.93 114.28 107.56 2wdm n THR 71 Ca 0.20 0.00 -0.30 0.00 -2.04 0.00 0.00 64.05 61.91 2wdm n THR 71 Cb 0.60 -0.00 0.14 0.00 -1.82 0.00 0.00 70.33 69.25 2wdm n THR 71 CO 0.00 0.00 0.00 -0.76 -0.64 0.00 0.00 175.07 173.67 2wdm s LEU 72 N 0.00 2.52 0.00 -4.42 1.43 -1.25 -4.98 118.68 111.98 2wdm s LEU 72 Ca 0.00 1.79 0.00 0.00 -1.03 0.00 0.00 54.13 54.89 2wdm s LEU 72 Cb 0.00 -4.23 0.00 0.00 0.03 0.00 0.00 46.19 41.99 2wdm s LEU 72 CO 0.00 -2.73 0.00 1.57 0.23 0.00 0.00 176.35 175.42 2wdm n HIS 73 N -3.97 0.00 -0.64 0.29 -0.00 -1.26 -3.70 115.22 105.94 2wdm n HIS 73 Ca 0.09 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.27 2wdm n HIS 73 Cb 0.54 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.41 2wdm n HIS 73 CO 0.00 0.00 0.00 1.63 0.46 0.00 0.00 176.34 178.43 2wdm n LYS 74 N 0.00 0.00 -0.09 1.57 4.76 -1.26 -0.32 118.16 122.82 2wdm n LYS 74 Ca 0.00 0.00 -0.12 0.00 -2.87 0.00 0.00 58.31 55.32 2wdm n LYS 74 Cb 0.00 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.19 2wdm n LYS 74 CO 0.00 0.00 0.00 -0.91 -1.37 0.00 0.00 177.40 175.12 2wdm h ASN 75 N 1.22 0.91 -0.92 4.39 2.35 -2.00 -3.17 115.58 118.35 2wdm h ASN 75 Ca 0.00 -0.43 0.26 0.00 -0.55 0.00 0.00 56.30 55.58 2wdm h ASN 75 Cb 0.00 -0.26 -0.14 0.00 0.05 0.00 0.00 38.32 37.97 2wdm h ASN 75 CO 0.00 1.21 0.32 0.00 -1.65 0.00 0.00 177.43 177.31 2wdm h ALA 76 N 0.83 1.46 -0.89 -0.83 0.00 -1.88 1.96 119.26 119.90 2wdm h ALA 76 Ca 0.05 0.22 0.19 0.00 0.00 0.00 0.00 54.91 55.37 2wdm h ALA 76 Cb 1.01 0.28 -0.07 0.00 0.00 0.00 0.00 17.79 19.01 2wdm h ALA 76 CO 0.10 -0.50 0.59 0.00 0.00 0.00 0.00 179.25 179.44 2wdm h ALA 77 N 1.80 2.15 0.04 0.00 0.00 -0.64 0.92 119.26 123.53 2wdm h ALA 77 Ca 0.60 0.02 -0.29 0.00 0.00 0.00 0.00 54.91 55.24 2wdm h ALA 77 Cb 1.27 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.98 2wdm h ALA 77 CO -0.65 -0.43 -1.61 0.00 0.00 0.00 0.00 179.25 176.56 2wdm h ALA 78 N 1.61 0.57 -0.76 0.00 0.00 0.26 -3.33 119.26 117.62 2wdm h ALA 78 Ca 0.46 -1.31 0.08 0.00 0.00 0.00 0.00 54.91 54.15 2wdm h ALA 78 Cb 1.10 0.39 -0.05 0.00 0.00 0.00 0.00 17.79 19.22 2wdm h ALA 78 CO -0.18 1.42 0.50 -0.09 0.00 0.00 0.00 179.25 180.90 2wdm h ARG 79 N 0.02 0.71 0.12 0.00 2.43 0.25 1.07 114.38 118.98 2wdm h ARG 79 Ca -0.26 -0.04 -0.01 0.00 -0.81 0.00 0.00 59.98 58.86 2wdm h ARG 79 Cb 1.98 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 31.37 2wdm h ARG 79 CO 0.10 0.47 -0.06 0.00 -1.51 0.00 0.00 179.97 178.97 2wdm h ARG 80 N 0.73 -0.16 0.78 0.20 2.47 -1.28 -1.43 114.38 115.70 2wdm h ARG 80 Ca 0.34 0.01 -0.04 0.00 -1.26 0.00 0.00 59.98 59.03 2wdm h ARG 80 Cb 0.38 0.04 0.01 0.00 -1.65 0.00 0.00 29.97 28.74 2wdm h ARG 80 CO -0.12 0.11 -0.38 0.87 0.56 0.00 0.00 179.97 181.01 2wdm h LYS 81 N -0.41 -1.01 -0.09 0.04 1.57 -1.41 1.16 116.57 116.41 2wdm h LYS 81 Ca -0.02 0.07 0.03 0.00 -1.87 0.00 0.00 60.65 58.86 2wdm h LYS 81 Cb 0.34 0.23 -0.00 0.00 0.08 0.00 0.00 32.23 32.87 2wdm h LYS 81 CO 0.03 -0.66 0.51 0.66 -0.57 0.00 0.00 179.45 179.42 2wdm h SER 82 N -1.18 0.00 0.00 0.86 4.64 0.11 -1.29 113.55 116.69 2wdm h SER 82 Ca -0.11 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.21 2wdm h SER 82 Cb 0.82 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.91 2wdm h SER 82 CO 0.18 0.00 -0.65 0.54 -0.87 0.00 0.00 176.83 176.03 2wdm n ARG 83 N -2.92 0.36 -0.08 4.77 1.74 -0.54 -3.90 116.66 116.08 2wdm n ARG 83 Ca 0.00 0.19 -0.04 0.00 -0.77 0.00 0.00 57.85 57.24 2wdm n ARG 83 Cb 0.57 -1.19 -0.03 0.00 -1.02 0.00 0.00 32.46 30.80 2wdm n ARG 83 CO 0.00 0.00 0.00 1.25 -1.52 0.00 0.00 177.63 177.36 2wdm h LEU 84 N -0.70 -0.58 -1.35 0.55 7.12 0.17 0.64 115.31 121.16 2wdm h LEU 84 Ca 0.00 0.08 -0.02 0.00 0.13 0.00 0.00 57.88 58.07 2wdm h LEU 84 Cb 0.65 0.25 -0.02 0.00 -0.53 0.00 0.00 40.66 41.01 2wdm h LEU 84 CO 0.00 -0.09 0.18 0.00 -0.13 0.00 0.00 178.44 178.40 2wdm h MET 85 N -0.05 0.62 -0.82 1.25 -0.00 -1.45 -1.66 114.93 112.82 2wdm h MET 85 Ca 0.03 -0.08 0.06 0.00 -0.00 0.00 0.00 59.70 59.71 2wdm h MET 85 Cb 0.14 -0.12 -0.05 0.00 -0.00 0.00 0.00 31.60 31.57 2wdm h MET 85 CO -0.22 0.51 0.54 -0.09 -0.00 0.00 0.00 176.91 177.64 2wdm h ARG 86 N 0.62 0.89 -0.09 -0.10 2.43 -1.34 -2.37 114.38 114.43 2wdm h ARG 86 Ca 0.15 -0.05 -0.08 0.00 -0.81 0.00 0.00 59.98 59.19 2wdm h ARG 86 Cb 0.12 -0.20 0.00 0.00 -0.42 0.00 0.00 29.97 29.47 2wdm h ARG 86 CO -0.02 0.59 -0.26 -0.22 -1.51 0.00 0.00 179.97 178.56 2wdm h LYS 87 N 0.92 0.33 -0.70 0.20 1.63 -0.02 -3.14 116.57 115.79 2wdm h LYS 87 Ca 0.35 -0.24 0.15 0.00 -0.85 0.00 0.00 60.65 60.06 2wdm h LYS 87 Cb 0.19 0.04 -0.10 0.00 -0.60 0.00 0.00 32.23 31.76 2wdm h LYS 87 CO -0.12 0.86 0.15 0.28 -3.45 0.00 0.00 179.45 177.17 2wdm h VAL 88 N -0.14 0.53 -1.00 2.00 2.07 -0.90 0.93 116.25 119.75 2wdm h VAL 88 Ca -0.01 -0.09 0.02 0.00 0.82 0.00 0.00 66.70 67.44 2wdm h VAL 88 Cb 0.88 0.26 -0.05 0.00 -1.52 0.00 0.00 31.29 30.86 2wdm h VAL 88 CO 0.06 0.05 0.66 -0.09 0.02 0.00 0.00 177.57 178.26 2wdm h ARG 89 N 0.25 1.29 -1.65 1.57 2.43 -1.51 0.62 114.38 117.39 2wdm h ARG 89 Ca 0.39 -0.08 -0.18 0.00 -0.81 0.00 0.00 59.98 59.30 2wdm h ARG 89 Cb 0.64 -0.29 -0.08 0.00 -0.42 0.00 0.00 29.97 29.82 2wdm h ARG 89 CO -0.49 0.86 0.23 1.04 -1.51 0.00 0.00 179.97 180.09 2wdm n GLN 90 N -4.40 1.44 0.00 0.20 6.02 0.31 -2.50 117.38 118.44 2wdm n GLN 90 Ca 0.12 -0.87 0.00 0.00 -0.01 0.00 0.00 57.00 56.25 2wdm n GLN 90 Cb 0.03 -1.34 0.00 0.00 1.02 0.00 0.00 30.24 29.95 2wdm n GLN 90 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 2wdm n LEU 91 N 0.76 0.00 0.00 1.08 4.77 -0.72 -4.80 117.00 118.09 2wdm n LEU 91 Ca 0.17 0.00 0.10 0.00 -0.03 0.00 0.00 56.01 56.25 2wdm n LEU 91 Cb 0.57 0.16 0.53 0.00 -2.33 0.00 0.00 43.42 42.36 2wdm n LEU 91 CO 0.21 -0.30 0.81 0.18 -1.33 0.00 0.00 177.39 176.97 2wdm n LEU 92 N -2.09 0.00 -0.31 2.23 4.77 0.13 -1.33 117.00 120.40 2wdm n LEU 92 Ca 0.00 0.22 0.14 0.00 -0.03 0.00 0.00 56.01 56.34 2wdm n LEU 92 Cb 0.00 -0.22 0.52 0.00 -2.33 0.00 0.00 43.42 41.39 2wdm n LEU 92 CO 0.00 -0.07 0.82 -1.84 -1.33 0.00 0.00 177.39 174.96 2wdm n GLU 93 N -1.22 1.20 -1.38 3.23 0.00 -1.04 -2.10 120.64 119.32 2wdm n GLU 93 Ca 0.11 -0.63 -0.31 0.00 0.00 0.00 0.00 57.16 56.33 2wdm n GLU 93 Cb 0.14 -1.49 -0.06 0.00 0.00 0.00 0.00 31.44 30.03 2wdm n GLU 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 2wdm n ALA 94 N -0.35 7.04 -1.98 -1.84 0.00 -0.44 -4.59 120.51 118.35 2wdm n ALA 94 Ca 0.16 -3.17 -0.02 0.00 0.00 0.00 0.00 53.44 50.41 2wdm n ALA 94 Cb 0.32 -2.88 0.00 0.00 0.00 0.00 0.00 19.45 16.89 2wdm n ALA 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wdm n ALA 95 N 2.70 -2.84 0.00 0.00 0.00 -1.26 -5.00 120.51 114.11 2wdm n ALA 95 Ca 0.64 0.35 0.00 0.00 0.00 0.00 0.00 53.44 54.43 2wdm n ALA 95 Cb 0.43 -1.20 0.00 0.00 0.00 0.00 0.00 19.45 18.68 2wdm n ALA 95 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2wdm n GLY 96 N -0.55 0.08 1.47 0.00 0.00 -1.23 -5.06 105.19 99.90 2wdm n GLY 96 Ca 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.01 2wdm n GLY 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wdm n ALA 97 N -0.70 -1.89 -0.47 4.61 0.00 -0.89 -4.31 120.51 116.85 2wdm n ALA 97 Ca 0.00 0.43 -0.09 0.00 0.00 0.00 0.00 53.44 53.78 2wdm n ALA 97 Cb 0.00 -1.36 -0.05 0.00 0.00 0.00 0.00 19.45 18.04 2wdm n ALA 97 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2wdm n PRO 98 N -1.35 1.10 -0.00 0.00 -0.04 -1.26 -4.62 135.00 128.83 2wdm n PRO 98 Ca 0.00 -0.70 0.00 0.00 -0.04 0.00 0.00 63.50 62.76 2wdm n PRO 98 Cb 0.12 -1.93 0.00 0.00 -0.04 0.00 0.00 33.50 31.66 2wdm n PRO 98 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 2wdm n LEU 99 N 3.32 0.84 -3.90 1.53 4.77 -1.26 -4.63 117.00 117.68 2wdm n LEU 99 Ca 0.24 -0.42 -0.12 0.00 -0.03 0.00 0.00 56.01 55.67 2wdm n LEU 99 Cb 0.30 -0.14 -0.14 0.00 -2.33 0.00 0.00 43.42 41.11 2wdm n LEU 99 CO 0.35 0.14 -0.37 -0.63 -1.33 0.00 0.00 177.39 175.55 2wdm s ILE 100 N 0.74 0.08 -0.93 -0.08 1.09 -1.26 -4.95 121.20 115.89 2wdm s ILE 100 Ca 0.00 -0.19 -0.24 0.00 -1.10 0.00 0.00 60.65 59.12 2wdm s ILE 100 Cb 0.00 -0.11 -0.02 0.00 -1.06 0.00 0.00 42.46 41.27 2wdm s ILE 100 CO 0.00 -0.07 1.83 -0.83 -0.10 0.00 0.00 174.94 175.77 2wdm s GLY 101 N -0.27 0.44 0.01 6.18 0.00 -1.26 -4.90 107.32 107.53 2wdm s GLY 101 Ca -0.02 -1.69 0.00 0.00 0.00 0.00 0.00 44.72 43.01 2wdm s GLY 101 CO -0.00 3.29 0.00 0.61 0.00 0.00 0.00 173.10 177.00 2wdm n GLY 102 N 6.86 3.74 0.27 0.20 0.00 -1.26 -4.94 105.19 110.06 2wdm n GLY 102 Ca 0.38 -2.20 0.18 0.00 0.00 0.00 0.00 46.02 44.39 2wdm n GLY 102 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 2wdm h GLY 103 N 0.02 0.00 -2.54 -0.02 0.00 -1.90 -3.43 103.07 95.19 2wdm h GLY 103 Ca -0.01 0.00 -0.48 0.00 0.00 0.00 0.00 47.33 46.84 2wdm h GLY 103 CO 0.01 0.00 0.17 -2.27 0.00 0.00 0.00 176.54 174.45 2wdm s LEU 104 N -5.83 3.95 -0.10 3.11 0.20 -1.26 -5.08 118.68 113.67 2wdm s LEU 104 Ca -0.01 1.35 0.01 0.00 0.69 0.00 0.00 54.13 56.16 2wdm s LEU 104 Cb 0.10 -4.19 -0.02 0.00 -0.43 0.00 0.00 46.19 41.65 2wdm s LEU 104 CO 0.45 -0.31 -0.11 -0.94 -0.29 0.00 0.00 176.35 175.14 2wdm s SER 105 N -2.53 4.21 0.00 3.68 1.04 -1.26 -5.04 113.70 113.81 2wdm s SER 105 Ca 0.55 -0.21 0.00 0.00 0.48 0.00 0.00 55.95 56.77 2wdm s SER 105 Cb -0.10 -1.30 0.00 0.00 0.10 0.00 0.00 66.02 64.72 2wdm s SER 105 CO 0.21 0.26 0.05 0.00 0.98 0.00 0.00 173.24 174.74