#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ibm n ASN 9 N 0.00 -3.21 -3.31 0.55 3.02 -1.26 -5.06 115.26 105.99 1ibm n ASN 9 Ca 0.00 0.23 -0.18 0.00 -0.03 0.00 0.00 54.58 54.60 1ibm n ASN 9 Cb 0.00 -1.06 -0.07 0.00 -0.61 0.00 0.00 39.78 38.04 1ibm n ASN 9 CO 0.00 0.00 0.00 -0.22 -2.62 0.00 0.00 177.26 174.42 1ibm s LEU 10 N -0.50 0.16 0.64 3.41 1.98 -1.26 -5.01 118.68 118.10 1ibm s LEU 10 Ca 0.00 -1.95 0.03 0.00 -2.89 0.00 0.00 54.13 49.31 1ibm s LEU 10 Cb 0.00 0.43 0.09 0.00 0.66 0.00 0.00 46.19 47.37 1ibm s LEU 10 CO 0.00 -0.22 1.01 -1.20 -1.89 0.00 0.00 176.35 174.05 1ibm n SER 11 N 3.79 0.00 -2.59 3.68 7.64 -1.26 -1.66 113.62 123.23 1ibm n SER 11 Ca 0.16 0.51 -0.24 0.00 1.01 0.00 0.00 58.87 60.31 1ibm n SER 11 Cb 0.46 -0.03 -0.10 0.00 -1.01 0.00 0.00 64.21 63.54 1ibm n SER 11 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1ibm n ALA 12 N -1.55 6.82 -0.10 -0.43 0.00 -1.26 -1.81 120.51 122.18 1ibm n ALA 12 Ca 0.02 -2.68 0.00 0.00 0.00 0.00 0.00 53.44 50.78 1ibm n ALA 12 Cb 1.03 -2.68 0.00 0.00 0.00 0.00 0.00 19.45 17.80 1ibm n ALA 12 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.50 178.97 1ibm n LEU 13 N 2.63 0.29 0.08 0.00 -0.00 -0.66 -4.36 117.00 114.97 1ibm n LEU 13 Ca 0.57 -0.52 0.05 0.00 -0.00 0.00 0.00 56.01 56.12 1ibm n LEU 13 Cb 0.61 0.00 0.49 0.00 -0.00 0.00 0.00 43.42 44.52 1ibm n LEU 13 CO 0.43 0.07 1.14 0.50 -0.00 0.00 0.00 177.39 179.52 1ibm h LYS 14 N 0.00 0.38 -0.65 1.47 3.64 -1.61 0.32 116.57 120.12 1ibm h LYS 14 Ca 0.00 -0.02 0.12 0.00 -1.27 0.00 0.00 60.65 59.48 1ibm h LYS 14 Cb 0.05 -0.08 -0.09 0.00 -0.41 0.00 0.00 32.23 31.70 1ibm h LYS 14 CO 0.00 0.25 0.19 0.00 -2.27 0.00 0.00 179.45 177.62 1ibm h ARG 15 N 0.39 0.32 0.49 1.90 2.47 -1.81 -0.40 114.38 117.73 1ibm h ARG 15 Ca 0.11 -0.02 -0.02 0.00 -1.26 0.00 0.00 59.98 58.79 1ibm h ARG 15 Cb -0.03 -0.07 -0.02 0.00 -1.65 0.00 0.00 29.97 28.20 1ibm h ARG 15 CO -0.02 0.21 -0.44 1.25 0.56 0.00 0.00 179.97 181.53 1ibm h HIS 16 N 0.33 -1.20 -0.80 3.04 2.76 -1.24 0.29 115.15 118.33 1ibm h HIS 16 Ca 0.34 0.00 0.24 0.00 -2.20 0.00 0.00 60.37 58.76 1ibm h HIS 16 Cb 0.51 0.46 -0.15 0.00 1.55 0.00 0.00 27.41 29.78 1ibm h HIS 16 CO -0.22 -0.60 0.08 0.54 -1.30 0.00 0.00 177.93 176.44 1ibm n ARG 17 N -5.09 -0.06 0.05 5.26 1.74 -0.35 0.11 116.66 118.31 1ibm n ARG 17 Ca -0.11 1.18 -0.12 0.00 -0.77 0.00 0.00 57.85 58.03 1ibm n ARG 17 Cb 0.41 -1.91 -0.09 0.00 -1.02 0.00 0.00 32.46 29.86 1ibm n ARG 17 CO 0.00 0.00 0.00 1.96 -1.52 0.00 0.00 177.63 178.07 1ibm h GLN 18 N 0.00 -0.17 -0.88 5.56 4.20 -0.03 -2.77 115.11 121.02 1ibm h GLN 18 Ca 0.51 0.01 0.15 0.00 0.06 0.00 0.00 58.65 59.39 1ibm h GLN 18 Cb 1.12 0.04 -0.16 0.00 0.30 0.00 0.00 27.48 28.79 1ibm h GLN 18 CO -0.73 0.28 -0.32 0.66 -0.67 0.00 0.00 178.83 178.06 1ibm h SER 19 N -0.74 -1.15 -0.07 1.46 4.64 0.33 0.32 113.55 118.34 1ibm h SER 19 Ca -0.02 0.28 0.03 0.00 -0.47 0.00 0.00 61.79 61.62 1ibm h SER 19 Cb 0.53 0.65 -0.06 0.00 -0.31 0.00 0.00 62.40 63.21 1ibm h SER 19 CO 0.03 -0.30 -0.45 -0.07 -0.87 0.00 0.00 176.83 175.17 1ibm h LEU 20 N -0.03 -1.40 0.04 5.97 3.38 -1.17 0.81 115.31 122.91 1ibm h LEU 20 Ca 0.36 0.17 0.02 0.00 0.09 0.00 0.00 57.88 58.52 1ibm h LEU 20 Cb 0.61 0.55 -0.05 0.00 0.09 0.00 0.00 40.66 41.86 1ibm h LEU 20 CO -0.91 -0.46 -0.48 0.11 0.09 0.00 0.00 178.44 176.79 1ibm h LYS 21 N -0.56 -0.64 -0.74 1.13 1.57 -0.18 -1.48 116.57 115.67 1ibm h LYS 21 Ca 0.05 0.04 0.12 0.00 -1.87 0.00 0.00 60.65 58.99 1ibm h LYS 21 Cb 0.66 0.15 -0.08 0.00 0.08 0.00 0.00 32.23 33.03 1ibm h LYS 21 CO -0.37 -0.43 0.34 0.00 -0.57 0.00 0.00 179.45 178.43 1ibm h ARG 22 N -0.66 0.53 -0.33 3.15 3.08 -0.42 -1.28 114.38 118.45 1ibm h ARG 22 Ca 0.02 -0.03 0.07 0.00 0.07 0.00 0.00 59.98 60.11 1ibm h ARG 22 Cb 0.71 -0.12 -0.08 0.00 0.08 0.00 0.00 29.97 30.56 1ibm h ARG 22 CO -0.32 0.35 -0.24 -0.09 -1.07 0.00 0.00 179.97 178.60 1ibm h ARG 23 N 0.54 -0.19 0.00 0.04 2.43 0.16 0.19 114.38 117.55 1ibm h ARG 23 Ca 0.39 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.57 1ibm h ARG 23 Cb 0.50 0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.09 1ibm h ARG 23 CO -0.33 -0.13 0.00 -0.11 -1.51 0.00 0.00 179.97 177.89 1ibm n LEU 24 N -5.38 0.65 0.02 3.80 7.94 -0.71 -1.26 117.00 122.06 1ibm n LEU 24 Ca 0.01 0.66 -0.07 0.00 -1.11 0.00 0.00 56.01 55.49 1ibm n LEU 24 Cb 0.30 -0.57 -0.12 0.00 0.53 0.00 0.00 43.42 43.56 1ibm n LEU 24 CO 0.12 -0.54 -0.16 -0.09 -1.11 0.00 0.00 177.39 175.60 1ibm h ARG 25 N 0.00 0.00 0.02 1.96 2.43 0.46 -3.20 114.38 116.05 1ibm h ARG 25 Ca 0.00 0.00 -0.20 0.00 -0.81 0.00 0.00 59.98 58.97 1ibm h ARG 25 Cb 0.37 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 29.90 1ibm h ARG 25 CO 0.00 0.74 -1.05 -0.91 -1.51 0.00 0.00 179.97 177.24 1ibm h ASN 26 N 0.00 0.07 -0.67 -3.80 2.35 -1.23 -3.19 115.58 109.11 1ibm h ASN 26 Ca -0.14 -0.68 0.24 0.00 -0.55 0.00 0.00 56.30 55.18 1ibm h ASN 26 Cb 1.87 -0.02 -0.12 0.00 0.05 0.00 0.00 38.32 40.09 1ibm h ASN 26 CO 0.10 1.42 0.22 1.17 -1.65 0.00 0.00 177.43 178.70 1ibm n LYS 27 N -4.36 -0.05 0.14 0.81 4.81 -0.39 0.96 118.16 120.08 1ibm n LYS 27 Ca -0.27 0.95 -0.06 0.00 -0.87 0.00 0.00 58.31 58.06 1ibm n LYS 27 Cb 0.69 -1.63 -0.03 0.00 0.02 0.00 0.00 35.03 34.08 1ibm n LYS 27 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1ibm h ALA 28 N 1.33 -0.50 -0.87 3.14 0.00 -1.66 -3.13 119.26 117.58 1ibm h ALA 28 Ca 0.50 -0.09 0.21 0.00 0.00 0.00 0.00 54.91 55.53 1ibm h ALA 28 Cb 1.24 0.16 -0.16 0.00 0.00 0.00 0.00 17.79 19.02 1ibm h ALA 28 CO -0.56 -0.47 -0.09 1.63 0.00 0.00 0.00 179.25 179.77 1ibm n LYS 29 N -4.39 -0.07 -0.16 0.00 4.01 0.27 0.44 118.16 118.26 1ibm n LYS 29 Ca -0.05 1.32 -0.09 0.00 -0.51 0.00 0.00 58.31 58.98 1ibm n LYS 29 Cb 0.16 -2.04 0.00 0.00 -0.51 0.00 0.00 35.03 32.64 1ibm n LYS 29 CO 0.00 0.00 0.00 0.87 -1.11 0.00 0.00 177.40 177.16 1ibm h LYS 30 N 0.00 0.74 -0.23 1.97 1.57 -1.06 -2.81 116.57 116.75 1ibm h LYS 30 Ca 0.48 -0.17 0.06 0.00 -1.87 0.00 0.00 60.65 59.15 1ibm h LYS 30 Cb 0.89 -0.10 -0.06 0.00 0.08 0.00 0.00 32.23 33.03 1ibm h LYS 30 CO -0.85 0.71 -0.16 0.77 -0.57 0.00 0.00 179.45 179.35 1ibm h SER 31 N 0.63 -0.53 -0.79 0.86 0.02 0.05 -0.37 113.55 113.42 1ibm h SER 31 Ca 0.15 0.11 0.04 0.00 -0.84 0.00 0.00 61.79 61.25 1ibm h SER 31 Cb 0.29 0.27 -0.05 0.00 0.14 0.00 0.00 62.40 63.05 1ibm h SER 31 CO -0.00 -0.20 0.52 0.00 -1.14 0.00 0.00 176.83 176.01 1ibm h ALA 32 N 0.99 1.54 0.66 3.77 0.00 -1.50 -1.40 119.26 123.31 1ibm h ALA 32 Ca 0.13 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.98 1ibm h ALA 32 Cb 0.35 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.87 1ibm h ALA 32 CO -0.32 0.38 -0.39 0.82 0.00 0.00 0.00 179.25 179.74 1ibm h ILE 33 N 0.96 0.21 0.10 0.00 2.04 -0.86 -0.18 117.51 119.78 1ibm h ILE 33 Ca 0.32 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 66.18 1ibm h ILE 33 Cb 0.07 0.21 -0.01 0.00 -0.74 0.00 0.00 36.82 36.35 1ibm h ILE 33 CO -0.10 0.00 -0.13 0.11 0.00 0.00 0.00 178.15 178.04 1ibm h LYS 34 N -0.98 -0.22 -0.91 2.37 1.57 -0.67 0.35 116.57 118.08 1ibm h LYS 34 Ca -0.08 0.02 0.25 0.00 -1.87 0.00 0.00 60.65 58.97 1ibm h LYS 34 Cb 0.79 0.05 -0.17 0.00 0.08 0.00 0.00 32.23 32.98 1ibm h LYS 34 CO 0.09 -0.15 0.03 0.25 -0.57 0.00 0.00 179.45 179.11 1ibm n THR 35 N -3.09 -0.38 -0.05 -0.16 -2.24 -0.57 0.73 114.28 108.52 1ibm n THR 35 Ca -0.03 1.99 -0.13 0.00 -2.27 0.00 0.00 64.05 63.62 1ibm n THR 35 Cb 0.11 -2.91 -0.07 0.00 -2.10 0.00 0.00 70.33 65.36 1ibm n THR 35 CO 0.00 0.00 0.00 -0.07 -0.57 0.00 0.00 175.07 174.43 1ibm h LEU 36 N 0.00 0.31 0.27 3.22 3.38 -0.52 -0.47 115.31 121.51 1ibm h LEU 36 Ca 0.56 -0.44 0.00 0.00 0.09 0.00 0.00 57.88 58.09 1ibm h LEU 36 Cb 1.16 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 41.78 1ibm h LEU 36 CO -0.85 0.68 -0.53 0.28 0.09 0.00 0.00 178.44 178.12 1ibm h SER 37 N -0.06 -1.53 -0.17 -0.43 0.02 0.45 -0.17 113.55 111.66 1ibm h SER 37 Ca 0.03 0.15 0.03 0.00 -0.84 0.00 0.00 61.79 61.16 1ibm h SER 37 Cb 0.58 0.54 -0.07 0.00 0.14 0.00 0.00 62.40 63.59 1ibm h SER 37 CO 0.02 -0.61 -0.54 0.11 -1.14 0.00 0.00 176.83 174.67 1ibm h LYS 38 N -0.86 -0.54 -0.55 3.45 1.57 -0.75 0.26 116.57 119.14 1ibm h LYS 38 Ca -0.03 0.04 0.09 0.00 -1.87 0.00 0.00 60.65 58.87 1ibm h LYS 38 Cb 0.81 0.12 -0.09 0.00 0.08 0.00 0.00 32.23 33.16 1ibm h LYS 38 CO -0.20 -0.36 -0.21 1.17 -0.57 0.00 0.00 179.45 179.27 1ibm n LYS 39 N -5.43 -0.13 0.37 3.15 0.00 -0.18 0.71 118.16 116.64 1ibm n LYS 39 Ca -0.06 0.84 -0.16 0.00 0.00 0.00 0.00 58.31 58.94 1ibm n LYS 39 Cb 0.38 -1.25 -0.08 0.00 0.00 0.00 0.00 35.03 34.08 1ibm n LYS 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1ibm h ALA 40 N 0.77 -0.95 -1.09 3.14 0.00 0.11 -2.54 119.26 118.68 1ibm h ALA 40 Ca 0.19 -0.22 0.30 0.00 0.00 0.00 0.00 54.91 55.18 1ibm h ALA 40 Cb 0.33 0.37 -0.09 0.00 0.00 0.00 0.00 17.79 18.40 1ibm h ALA 40 CO -0.54 -0.91 0.71 0.82 0.00 0.00 0.00 179.25 179.33 1ibm h ILE 41 N -1.20 0.46 0.00 0.00 2.04 0.33 0.12 117.51 119.27 1ibm h ILE 41 Ca -0.10 -0.10 0.00 0.00 1.00 0.00 0.00 64.86 65.66 1ibm h ILE 41 Cb 0.75 0.14 0.00 0.00 -0.74 0.00 0.00 36.82 36.97 1ibm h ILE 41 CO 0.16 0.05 0.00 1.67 0.00 0.00 0.00 178.15 180.03 1ibm n GLN 42 N -4.57 0.00 -0.38 2.37 0.00 0.22 -1.83 117.38 113.19 1ibm n GLN 42 Ca 0.27 0.26 -0.01 0.00 -0.00 0.00 0.00 57.00 57.53 1ibm n GLN 42 Cb 0.99 -1.05 0.05 0.00 0.00 0.00 0.00 30.24 30.23 1ibm n GLN 42 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.06 176.99 1ibm h LEU 43 N 0.00 -1.40 -0.85 1.69 3.38 -1.19 0.97 115.31 117.91 1ibm h LEU 43 Ca 0.00 0.31 0.15 0.00 0.09 0.00 0.00 57.88 58.43 1ibm h LEU 43 Cb 0.00 0.75 -0.15 0.00 0.09 0.00 0.00 40.66 41.34 1ibm h LEU 43 CO 0.00 -0.29 -0.31 0.00 0.09 0.00 0.00 178.44 177.93 1ibm h ALA 44 N 1.42 0.29 0.06 1.53 0.00 -0.85 0.19 119.26 121.90 1ibm h ALA 44 Ca 0.36 0.28 0.02 0.00 0.00 0.00 0.00 54.91 55.56 1ibm h ALA 44 Cb 0.61 0.81 -0.03 0.00 0.00 0.00 0.00 17.79 19.19 1ibm h ALA 44 CO -0.99 -0.54 -0.17 0.37 0.00 0.00 0.00 179.25 177.93 1ibm h GLN 45 N -0.04 -0.29 0.00 0.00 -0.00 0.17 0.22 115.11 115.17 1ibm h GLN 45 Ca 0.35 0.02 0.00 0.00 -0.00 0.00 0.00 58.65 59.02 1ibm h GLN 45 Cb 0.61 0.07 0.00 0.00 0.00 0.00 0.00 27.48 28.15 1ibm h GLN 45 CO -0.88 -0.20 0.02 0.39 0.00 0.00 0.00 178.83 178.16 1ibm n GLU 46 N -5.29 0.00 -0.85 1.69 1.02 0.50 -4.77 120.64 112.94 1ibm n GLU 46 Ca -0.06 0.24 0.00 0.00 -0.02 0.00 0.00 57.16 57.32 1ibm n GLU 46 Cb 0.21 -1.52 0.00 0.00 -0.02 0.00 0.00 31.44 30.11 1ibm n GLU 46 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1ibm n GLY 47 N -1.22 0.59 3.56 0.62 0.00 0.78 -4.98 105.19 104.54 1ibm n GLY 47 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 1ibm n GLY 47 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ibm s LYS 48 N -0.15 3.51 0.05 1.61 1.02 -0.93 -4.78 119.74 120.07 1ibm s LYS 48 Ca 0.00 -1.02 -0.18 0.00 0.02 0.00 0.00 55.97 54.80 1ibm s LYS 48 Cb 0.00 -5.27 -0.07 0.00 -0.52 0.00 0.00 37.83 31.97 1ibm s LYS 48 CO 0.00 -2.27 1.28 0.00 -0.92 0.00 0.00 175.35 173.45 1ibm h ALA 49 N 9.91 -0.76 -0.26 5.17 0.00 -1.87 -1.98 119.26 129.47 1ibm h ALA 49 Ca 0.16 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.02 1ibm h ALA 49 Cb 1.01 0.70 0.00 0.00 0.00 0.00 0.00 17.79 19.51 1ibm h ALA 49 CO 1.41 -0.83 0.00 0.39 0.00 0.00 0.00 179.25 180.22 1ibm n GLU 50 N -4.00 0.00 0.07 0.00 1.02 -1.26 -1.27 120.64 115.21 1ibm n GLU 50 Ca -0.04 0.64 0.04 0.00 -0.02 0.00 0.00 57.16 57.78 1ibm n GLU 50 Cb 0.21 -1.46 0.24 0.00 -0.02 0.00 0.00 31.44 30.41 1ibm n GLU 50 CO 0.00 0.00 0.00 -0.85 1.18 0.00 0.00 177.13 177.46 1ibm n GLU 51 N -2.21 0.06 -0.06 3.49 0.28 -1.26 0.31 120.64 121.25 1ibm n GLU 51 Ca 0.00 0.52 -0.03 0.00 -0.16 0.00 0.00 57.16 57.49 1ibm n GLU 51 Cb 0.00 -1.75 -0.03 0.00 1.43 0.00 0.00 31.44 31.09 1ibm n GLU 51 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1ibm h ALA 52 N 1.79 0.00 -0.67 -1.84 0.00 -0.59 -2.43 119.26 115.53 1ibm h ALA 52 Ca 0.00 -0.12 -0.08 0.00 0.00 0.00 0.00 54.91 54.71 1ibm h ALA 52 Cb 0.13 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 1ibm h ALA 52 CO 0.00 0.02 0.12 -0.07 0.00 0.00 0.00 179.25 179.32 1ibm h LEU 53 N -1.00 1.05 -0.72 0.00 4.07 -0.60 0.20 115.31 118.31 1ibm h LEU 53 Ca -0.00 -0.24 0.15 0.00 0.08 0.00 0.00 57.88 57.87 1ibm h LEU 53 Cb 0.23 -0.28 -0.13 0.00 1.08 0.00 0.00 40.66 41.56 1ibm h LEU 53 CO -0.00 1.03 -0.09 0.50 -1.08 0.00 0.00 178.44 178.80 1ibm h LYS 54 N 1.03 0.05 0.10 1.13 3.64 -0.24 0.85 116.57 123.12 1ibm h LYS 54 Ca 0.21 -0.00 -0.27 0.00 -1.27 0.00 0.00 60.65 59.31 1ibm h LYS 54 Cb 0.42 -0.01 0.01 0.00 -0.41 0.00 0.00 32.23 32.24 1ibm h LYS 54 CO 0.01 0.03 -1.17 0.82 -2.27 0.00 0.00 179.45 176.87 1ibm h ILE 55 N 0.05 1.40 -0.28 2.00 2.04 -1.02 -3.17 117.51 118.53 1ibm h ILE 55 Ca 0.37 -2.70 0.07 0.00 1.00 0.00 0.00 64.86 63.60 1ibm h ILE 55 Cb 0.61 2.73 -0.08 0.00 -0.74 0.00 0.00 36.82 39.35 1ibm h ILE 55 CO -0.69 0.80 -0.30 -0.03 0.00 0.00 0.00 178.15 177.94 1ibm h MET 56 N 0.18 -0.28 -0.82 2.37 4.05 0.18 0.89 114.93 121.50 1ibm h MET 56 Ca -0.14 0.02 0.24 0.00 -0.28 0.00 0.00 59.70 59.54 1ibm h MET 56 Cb 1.86 0.06 -0.03 0.00 -0.80 0.00 0.00 31.60 32.69 1ibm h MET 56 CO 0.21 -0.19 0.62 0.00 0.23 0.00 0.00 176.91 177.78 1ibm h ARG 57 N -0.29 0.00 0.29 0.39 3.08 0.56 0.10 114.38 118.52 1ibm h ARG 57 Ca 0.14 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.18 1ibm h ARG 57 Cb 0.52 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.57 1ibm h ARG 57 CO -0.44 0.00 -0.14 0.87 -1.07 0.00 0.00 179.97 179.19 1ibm h LYS 58 N 0.00 -0.37 -0.90 0.04 1.57 -0.82 -3.13 116.57 112.96 1ibm h LYS 58 Ca 0.39 0.03 0.25 0.00 -1.87 0.00 0.00 60.65 59.44 1ibm h LYS 58 Cb 1.62 0.08 -0.15 0.00 0.08 0.00 0.00 32.23 33.87 1ibm h LYS 58 CO -0.00 -0.18 0.20 0.00 -0.57 0.00 0.00 179.45 178.90 1ibm h ALA 59 N -0.98 1.28 -0.08 3.86 0.00 -0.49 0.28 119.26 123.13 1ibm h ALA 59 Ca -0.04 0.25 0.02 0.00 0.00 0.00 0.00 54.91 55.14 1ibm h ALA 59 Cb 0.36 0.37 -0.04 0.00 0.00 0.00 0.00 17.79 18.49 1ibm h ALA 59 CO 0.06 -0.51 -0.31 1.49 0.00 0.00 0.00 179.25 179.99 1ibm h GLU 60 N 0.16 -0.31 -0.18 0.00 4.81 -0.87 0.26 114.58 118.45 1ibm h GLU 60 Ca 0.57 0.02 0.02 0.00 -0.13 0.00 0.00 59.36 59.84 1ibm h GLU 60 Cb 1.17 0.07 -0.03 0.00 0.63 0.00 0.00 28.75 30.59 1ibm h GLU 60 CO -0.71 -0.21 -0.17 1.03 -0.73 0.00 0.00 179.01 178.23 1ibm h SER 61 N -0.32 -0.58 -0.74 1.04 0.87 -0.48 0.25 113.55 113.58 1ibm h SER 61 Ca 0.02 0.08 0.13 0.00 -1.23 0.00 0.00 61.79 60.79 1ibm h SER 61 Cb 0.38 0.24 -0.13 0.00 -0.44 0.00 0.00 62.40 62.45 1ibm h SER 61 CO -0.25 -0.10 -0.25 0.18 -0.53 0.00 0.00 176.83 175.88 1ibm n LEU 62 N -3.55 -0.40 0.25 2.23 7.99 -0.09 0.72 117.00 124.15 1ibm n LEU 62 Ca -0.00 1.29 -0.10 0.00 -0.01 0.00 0.00 56.01 57.19 1ibm n LEU 62 Cb 0.09 -0.33 -0.05 0.00 -0.11 0.00 0.00 43.42 43.02 1ibm n LEU 62 CO -0.02 -1.19 0.51 0.40 -1.51 0.00 0.00 177.39 175.58 1ibm h ILE 63 N 0.00 0.00 -0.92 -0.08 2.04 0.11 0.22 117.51 118.88 1ibm h ILE 63 Ca 0.30 -0.01 0.26 0.00 1.00 0.00 0.00 64.86 66.41 1ibm h ILE 63 Cb 0.48 0.00 -0.15 0.00 -0.74 0.00 0.00 36.82 36.41 1ibm h ILE 63 CO -0.75 0.00 0.24 0.44 0.00 0.00 0.00 178.15 178.08 1ibm h ASP 64 N -0.64 -0.04 0.35 1.72 3.32 0.98 0.48 116.42 122.59 1ibm h ASP 64 Ca -0.06 0.22 -0.02 0.00 0.02 0.00 0.00 57.03 57.19 1ibm h ASP 64 Cb 0.48 0.30 0.00 0.00 0.22 0.00 0.00 39.33 40.34 1ibm h ASP 64 CO 0.11 -0.22 -0.17 0.11 -1.72 0.00 0.00 179.24 177.34 1ibm h LYS 65 N 0.15 -0.46 -1.01 3.56 1.57 0.47 -2.16 116.57 118.70 1ibm h LYS 65 Ca 0.60 0.03 0.28 0.00 -1.87 0.00 0.00 60.65 59.69 1ibm h LYS 65 Cb 1.27 0.10 -0.13 0.00 0.08 0.00 0.00 32.23 33.55 1ibm h LYS 65 CO -0.72 -0.26 0.59 0.00 -0.57 0.00 0.00 179.45 178.49 1ibm h ALA 66 N 0.09 1.89 0.00 3.86 0.00 0.33 1.09 119.26 126.51 1ibm h ALA 66 Ca -0.05 0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1ibm h ALA 66 Cb 0.40 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.27 1ibm h ALA 66 CO 0.08 -0.42 0.00 0.00 0.00 0.00 0.00 179.25 178.91 1ibm h ALA 67 N 1.78 1.00 -0.87 0.00 0.00 -0.37 -2.89 119.26 117.91 1ibm h ALA 67 Ca 0.69 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.60 1ibm h ALA 67 Cb 1.45 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 19.19 1ibm h ALA 67 CO -0.53 0.00 0.54 -0.22 0.00 0.00 0.00 179.25 179.05 1ibm h LYS 68 N 0.00 1.17 0.00 0.00 1.63 0.17 -3.23 116.57 116.30 1ibm h LYS 68 Ca 0.00 -0.09 0.00 0.00 -0.85 0.00 0.00 60.65 59.71 1ibm h LYS 68 Cb 0.46 -0.25 0.00 0.00 -0.60 0.00 0.00 32.23 31.84 1ibm h LYS 68 CO 0.00 0.80 0.00 0.41 -3.45 0.00 0.00 179.45 177.21 1ibm n GLY 69 N -1.27 1.07 1.93 5.01 0.00 -1.09 -4.97 105.19 105.87 1ibm n GLY 69 Ca 0.09 -1.94 -0.20 0.00 0.00 0.00 0.00 46.02 43.98 1ibm n GLY 69 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1ibm n SER 70 N -0.92 5.69 -0.08 1.61 3.41 -1.26 -4.07 113.62 118.00 1ibm n SER 70 Ca 0.00 -3.18 -0.19 0.00 -0.26 0.00 0.00 58.87 55.24 1ibm n SER 70 Cb 0.00 -0.93 -0.13 0.00 -0.26 0.00 0.00 64.21 62.90 1ibm n SER 70 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29 1ibm n THR 71 N -0.19 1.60 0.01 6.66 -1.04 -1.24 -4.89 114.28 115.20 1ibm n THR 71 Ca 0.39 -0.62 0.00 0.00 -2.04 0.00 0.00 64.05 61.78 1ibm n THR 71 Cb 0.82 -1.50 0.00 0.00 -1.82 0.00 0.00 70.33 67.83 1ibm n THR 71 CO 0.00 0.00 0.00 0.18 -0.64 0.00 0.00 175.07 174.61 1ibm n LEU 72 N -3.32 0.07 -1.75 -4.42 4.77 -1.22 -4.98 117.00 106.15 1ibm n LEU 72 Ca -0.40 0.04 0.00 0.00 -0.03 0.00 0.00 56.01 55.62 1ibm n LEU 72 Cb 1.02 -0.00 0.00 0.00 -2.33 0.00 0.00 43.42 42.11 1ibm n LEU 72 CO 0.33 -0.28 -0.35 1.41 -1.33 0.00 0.00 177.39 177.18 1ibm n HIS 73 N -2.88 -3.49 0.00 -1.77 8.25 -1.22 -4.11 115.22 110.01 1ibm n HIS 73 Ca 0.00 1.82 0.00 0.00 -0.26 0.00 0.00 57.72 59.28 1ibm n HIS 73 Cb 0.26 -2.80 0.00 0.00 1.12 0.00 0.00 29.99 28.57 1ibm n HIS 73 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 1ibm n LYS 74 N 0.21 0.00 -0.33 -0.41 0.00 -1.26 -1.95 118.16 114.42 1ibm n LYS 74 Ca 0.00 0.00 0.13 0.00 -0.00 0.00 0.00 58.31 58.44 1ibm n LYS 74 Cb 0.00 0.00 0.31 0.00 -0.00 0.00 0.00 35.03 35.34 1ibm n LYS 74 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.40 176.49 1ibm h ASN 75 N 0.00 0.65 0.15 -5.58 2.35 -1.99 -1.35 115.58 109.80 1ibm h ASN 75 Ca 0.00 0.11 0.01 0.00 -0.55 0.00 0.00 56.30 55.87 1ibm h ASN 75 Cb 0.00 0.01 -0.04 0.00 0.05 0.00 0.00 38.32 38.34 1ibm h ASN 75 CO 0.00 0.19 -0.43 0.00 -1.65 0.00 0.00 177.43 175.54 1ibm h ALA 76 N 1.66 -0.95 -0.95 -0.83 0.00 -1.54 -0.14 119.26 116.51 1ibm h ALA 76 Ca 0.57 -0.10 0.18 0.00 0.00 0.00 0.00 54.91 55.55 1ibm h ALA 76 Cb 0.94 0.80 -0.10 0.00 0.00 0.00 0.00 17.79 19.43 1ibm h ALA 76 CO -0.42 -1.04 0.54 0.00 0.00 0.00 0.00 179.25 178.33 1ibm h ALA 77 N -0.77 1.53 0.15 0.00 0.00 -1.49 -1.89 119.26 116.78 1ibm h ALA 77 Ca -0.01 0.09 0.01 0.00 0.00 0.00 0.00 54.91 55.00 1ibm h ALA 77 Cb 0.64 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.34 1ibm h ALA 77 CO -0.21 -0.08 -0.52 0.00 0.00 0.00 0.00 179.25 178.44 1ibm h ALA 78 N 1.62 -0.99 0.49 0.00 0.00 -0.01 0.82 119.26 121.20 1ibm h ALA 78 Ca 0.54 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.32 1ibm h ALA 78 Cb 0.83 0.87 -0.02 0.00 0.00 0.00 0.00 17.79 19.47 1ibm h ALA 78 CO -0.39 -1.13 -0.50 0.00 0.00 0.00 0.00 179.25 177.24 1ibm h ARG 79 N -0.77 -0.96 -0.74 0.00 3.08 -0.78 0.97 114.38 115.17 1ibm h ARG 79 Ca -0.01 0.07 0.07 0.00 0.07 0.00 0.00 59.98 60.18 1ibm h ARG 79 Cb 0.77 0.22 -0.09 0.00 0.08 0.00 0.00 29.97 30.95 1ibm h ARG 79 CO -0.27 -0.64 -0.44 0.54 -1.07 0.00 0.00 179.97 178.10 1ibm n ARG 80 N -5.56 -0.32 0.14 0.04 5.12 -0.75 0.58 116.66 115.90 1ibm n ARG 80 Ca -0.12 1.13 -0.06 0.00 -1.93 0.00 0.00 57.85 56.87 1ibm n ARG 80 Cb 0.46 -1.65 -0.03 0.00 -1.16 0.00 0.00 32.46 30.07 1ibm n ARG 80 CO 0.00 0.00 0.00 0.87 -1.93 0.00 0.00 177.63 176.57 1ibm h LYS 81 N 0.00 -0.36 -0.39 5.56 1.57 -0.25 -2.18 116.57 120.52 1ibm h LYS 81 Ca 0.12 0.02 0.05 0.00 -1.87 0.00 0.00 60.65 58.98 1ibm h LYS 81 Cb 0.31 0.08 -0.08 0.00 0.08 0.00 0.00 32.23 32.62 1ibm h LYS 81 CO -0.70 -0.24 -0.52 0.66 -0.57 0.00 0.00 179.45 178.07 1ibm h SER 82 N -0.38 -1.74 -1.42 0.86 4.64 0.32 0.44 113.55 116.27 1ibm h SER 82 Ca -0.04 0.23 0.41 0.00 -0.47 0.00 0.00 61.79 61.93 1ibm h SER 82 Cb 0.30 0.72 -0.07 0.00 -0.31 0.00 0.00 62.40 63.04 1ibm h SER 82 CO 0.05 -0.40 1.01 0.03 -0.87 0.00 0.00 176.83 176.64 1ibm h ARG 83 N -0.40 0.04 0.00 4.77 3.08 0.10 0.34 114.38 122.32 1ibm h ARG 83 Ca 0.09 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.14 1ibm h ARG 83 Cb 0.60 -0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.64 1ibm h ARG 83 CO -0.58 0.03 -0.04 1.25 -1.07 0.00 0.00 179.97 179.56 1ibm h LEU 84 N 0.04 0.00 -1.00 3.04 6.46 0.45 -3.11 115.31 121.18 1ibm h LEU 84 Ca 0.70 0.00 0.26 0.00 -0.12 0.00 0.00 57.88 58.73 1ibm h LEU 84 Cb 2.68 0.00 -0.13 0.00 -0.73 0.00 0.00 40.66 42.48 1ibm h LEU 84 CO -0.08 0.17 0.59 0.24 -0.62 0.00 0.00 178.44 178.74 1ibm h MET 85 N -0.30 0.51 0.00 1.25 2.86 -0.53 0.75 114.93 119.46 1ibm h MET 85 Ca 0.00 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.61 1ibm h MET 85 Cb 0.04 -0.11 0.00 0.00 0.06 0.00 0.00 31.60 31.58 1ibm h MET 85 CO 0.00 0.34 0.00 -2.13 1.06 0.00 0.00 176.91 176.18 1ibm n ARG 86 N -4.92 0.00 0.00 1.72 0.63 0.12 -2.36 116.66 111.84 1ibm n ARG 86 Ca 0.28 0.74 0.00 0.00 -0.92 0.00 0.00 57.85 57.95 1ibm n ARG 86 Cb 0.80 -1.49 0.00 0.00 0.45 0.00 0.00 32.46 32.22 1ibm n ARG 86 CO 0.00 0.00 0.00 1.63 -2.51 0.00 0.00 177.63 176.75 1ibm n LYS 87 N -2.47 0.00 -0.02 -0.14 5.02 0.17 -2.56 118.16 118.15 1ibm n LYS 87 Ca 0.00 0.34 0.00 0.00 -2.02 0.00 0.00 58.31 56.63 1ibm n LYS 87 Cb 0.00 -1.00 0.01 0.00 -0.02 0.00 0.00 35.03 34.02 1ibm n LYS 87 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1ibm n VAL 88 N -0.84 -0.03 0.00 -0.18 0.31 -0.65 0.05 118.33 116.99 1ibm n VAL 88 Ca 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 64.34 64.48 1ibm n VAL 88 Cb 0.00 -0.20 0.00 0.00 -0.91 0.00 0.00 33.84 32.73 1ibm n VAL 88 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 1ibm n ARG 89 N -4.10 0.00 -0.54 5.55 0.63 -1.00 -1.35 116.66 115.85 1ibm n ARG 89 Ca 0.01 0.36 0.43 0.00 -0.92 0.00 0.00 57.85 57.73 1ibm n ARG 89 Cb 0.03 -1.27 0.69 0.00 0.45 0.00 0.00 32.46 32.36 1ibm n ARG 89 CO 0.00 0.00 0.00 1.04 -2.51 0.00 0.00 177.63 176.16 1ibm n GLN 90 N -1.44 -0.02 0.07 -0.14 6.02 0.11 0.14 117.38 122.11 1ibm n GLN 90 Ca 0.00 1.10 -0.14 0.00 -0.01 0.00 0.00 57.00 57.95 1ibm n GLN 90 Cb 0.00 -2.31 -0.14 0.00 1.02 0.00 0.00 30.24 28.81 1ibm n GLN 90 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.06 175.98 1ibm h LEU 91 N 0.00 0.30 0.00 1.08 4.07 -1.33 -2.36 115.31 117.07 1ibm h LEU 91 Ca 0.85 -0.38 0.00 0.00 0.08 0.00 0.00 57.88 58.43 1ibm h LEU 91 Cb 3.03 -0.10 0.00 0.00 1.08 0.00 0.00 40.66 44.67 1ibm h LEU 91 CO -0.25 1.31 0.00 0.18 -1.08 0.00 0.00 178.44 178.60 1ibm n LEU 92 N -3.42 0.00 -4.46 1.67 4.77 0.38 -3.56 117.00 112.38 1ibm n LEU 92 Ca -0.11 0.34 -0.44 0.00 -0.03 0.00 0.00 56.01 55.77 1ibm n LEU 92 Cb 1.02 -0.34 -0.00 0.00 -2.33 0.00 0.00 43.42 41.77 1ibm n LEU 92 CO 0.50 -0.21 1.38 -1.61 -1.33 0.00 0.00 177.39 176.13 1ibm s GLU 93 N -2.69 4.10 0.00 3.23 0.41 -0.06 -1.42 118.70 122.27 1ibm s GLU 93 Ca 0.10 -2.62 0.00 0.00 -0.41 0.00 0.00 54.97 52.04 1ibm s GLU 93 Cb 0.08 -5.05 0.00 0.00 -1.78 0.00 0.00 34.13 27.38 1ibm s GLU 93 CO 0.19 -1.75 0.00 0.00 -0.49 0.00 0.00 175.26 173.22 1ibm n ALA 94 N 5.53 0.00 -1.22 5.21 0.00 -1.23 -4.91 120.51 123.89 1ibm n ALA 94 Ca 0.36 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.73 1ibm n ALA 94 Cb 0.43 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.84 1ibm n ALA 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ibm n ALA 95 N 0.00 -0.12 -1.00 0.00 0.00 -1.26 -4.92 120.51 113.21 1ibm n ALA 95 Ca 0.00 0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1ibm n ALA 95 Cb 0.00 -1.07 0.00 0.00 0.00 0.00 0.00 19.45 18.38 1ibm n ALA 95 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ibm n GLY 96 N -1.97 0.98 0.00 0.00 0.00 -0.51 -5.09 105.19 98.61 1ibm n GLY 96 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.94 1ibm n GLY 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ibm n ALA 97 N -3.00 0.00 -0.46 4.61 0.00 -1.22 -4.82 120.51 115.62 1ibm n ALA 97 Ca 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.25 1ibm n ALA 97 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 1ibm n ALA 97 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1ibm n PRO 98 N 1.90 0.86 -0.17 0.00 -0.04 -1.26 -4.51 135.00 131.78 1ibm n PRO 98 Ca 0.00 -1.05 -0.03 0.00 -0.04 0.00 0.00 63.50 62.38 1ibm n PRO 98 Cb 0.00 -2.34 0.04 0.00 -0.04 0.00 0.00 33.50 31.16 1ibm n PRO 98 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 1ibm h LEU 99 N 11.13 -0.56 0.00 1.53 3.38 -1.89 0.61 115.31 129.52 1ibm h LEU 99 Ca 0.25 0.16 0.00 0.00 0.09 0.00 0.00 57.88 58.38 1ibm h LEU 99 Cb 0.24 0.35 0.00 0.00 0.09 0.00 0.00 40.66 41.34 1ibm h LEU 99 CO 1.42 -0.19 0.00 0.00 0.09 0.00 0.00 178.44 179.76 1ibm n ILE 100 N -5.38 0.71 -3.55 1.22 3.06 -1.26 -4.81 119.36 109.34 1ibm n ILE 100 Ca 0.05 0.18 -0.26 0.00 -2.50 0.00 0.00 62.75 60.22 1ibm n ILE 100 Cb 0.29 -1.07 -0.05 0.00 0.54 0.00 0.00 39.64 39.35 1ibm n ILE 100 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 1ibm n GLY 101 N -0.71 -0.38 0.00 4.50 0.00 0.21 -4.88 105.19 103.94 1ibm n GLY 101 Ca 0.03 0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.10 1ibm n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ibm n GLY 102 N -0.81 -1.17 0.30 -0.02 0.00 -1.26 -4.66 105.19 97.56 1ibm n GLY 102 Ca 0.07 -1.19 0.26 0.00 0.00 0.00 0.00 46.02 45.15 1ibm n GLY 102 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ibm n GLY 103 N 2.51 -0.54 3.70 -0.02 0.00 -1.26 -4.45 105.19 105.12 1ibm n GLY 103 Ca 0.00 0.48 -0.42 0.00 0.00 0.00 0.00 46.02 46.08 1ibm n GLY 103 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1ibm s LEU 104 N -7.86 4.36 -0.40 0.99 1.43 -1.26 -4.93 118.68 111.01 1ibm s LEU 104 Ca -0.05 2.45 -0.29 0.00 -1.03 0.00 0.00 54.13 55.22 1ibm s LEU 104 Cb 0.20 -3.57 0.00 0.00 0.03 0.00 0.00 46.19 42.85 1ibm s LEU 104 CO 0.52 -0.82 1.52 -0.55 0.23 0.00 0.00 176.35 177.25 1ibm s SER 105 N 1.86 6.20 0.00 2.29 0.15 -1.26 -4.88 113.70 118.05 1ibm s SER 105 Ca 0.70 0.92 0.00 0.00 0.70 0.00 0.00 55.95 58.27 1ibm s SER 105 Cb -0.39 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 61.38 1ibm s SER 105 CO 0.31 -1.53 0.00 0.00 1.20 0.00 0.00 173.24 173.22