#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x2l s SER 2 N 0.00 0.14 0.31 1.61 0.01 -1.26 -5.10 113.70 109.40 1x2l s SER 2 Ca 0.00 -0.63 0.00 0.00 1.31 0.00 0.00 55.95 56.63 1x2l s SER 2 Cb 0.00 0.32 0.00 0.00 0.21 0.00 0.00 66.02 66.55 1x2l s SER 2 CO 0.00 -0.69 0.00 -1.20 0.41 0.00 0.00 173.24 171.76 1x2l n SER 3 N 0.09 -6.38 0.00 2.44 7.64 -1.26 -5.11 113.62 111.04 1x2l n SER 3 Ca -0.16 0.61 0.00 0.00 1.01 0.00 0.00 58.87 60.33 1x2l n SER 3 Cb 0.62 -3.64 0.00 0.00 -1.01 0.00 0.00 64.21 60.18 1x2l n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1x2l n GLY 4 N -3.50 -0.57 3.68 0.23 0.00 -1.26 -5.11 105.19 98.67 1x2l n GLY 4 Ca -0.01 -0.63 -0.49 0.00 0.00 0.00 0.00 46.02 44.89 1x2l n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1x2l n SER 5 N 0.00 3.31 -3.19 1.61 7.64 -1.26 -4.95 113.62 116.78 1x2l n SER 5 Ca 0.00 0.99 -0.09 0.00 1.01 0.00 0.00 58.87 60.78 1x2l n SER 5 Cb 0.00 -1.35 0.00 0.00 -1.01 0.00 0.00 64.21 61.85 1x2l n SER 5 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1x2l s SER 6 N 3.75 0.09 -0.51 6.43 0.15 -1.26 -5.05 113.70 117.29 1x2l s SER 6 Ca 0.92 -1.10 -0.02 0.00 0.70 0.00 0.00 55.95 56.46 1x2l s SER 6 Cb -0.73 0.79 0.00 0.00 -1.71 0.00 0.00 66.02 64.38 1x2l s SER 6 CO 0.52 -1.55 0.51 0.61 1.20 0.00 0.00 173.24 174.53 1x2l n GLY 7 N -0.52 -1.02 2.82 9.45 0.00 -1.26 -5.05 105.19 109.62 1x2l n GLY 7 Ca -0.06 0.38 -0.24 0.00 0.00 0.00 0.00 46.02 46.10 1x2l n GLY 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x2l s ALA 8 N -2.89 0.92 -0.08 4.61 0.00 -1.26 -4.90 121.76 118.16 1x2l s ALA 8 Ca 0.03 -0.28 -0.02 0.00 0.00 0.00 0.00 51.96 51.69 1x2l s ALA 8 Cb -0.01 -0.81 0.00 0.00 0.00 0.00 0.00 23.12 22.31 1x2l s ALA 8 CO 0.56 -0.45 0.06 0.41 0.00 0.00 0.00 175.76 176.34 1x2l n GLY 9 N 5.08 -1.98 0.08 0.00 0.00 -1.26 -4.94 105.19 102.16 1x2l n GLY 9 Ca -0.09 0.04 0.10 0.00 0.00 0.00 0.00 46.02 46.07 1x2l n GLY 9 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x2l n PRO 10 N -0.15 0.12 0.00 1.61 -0.04 -1.26 -4.98 135.00 130.30 1x2l n PRO 10 Ca 0.01 0.33 0.00 0.00 -0.04 0.00 0.00 63.50 63.80 1x2l n PRO 10 Cb 0.05 -1.72 0.00 0.00 -0.04 0.00 0.00 33.50 31.79 1x2l n PRO 10 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1x2l n GLY 11 N 0.12 0.61 0.94 0.55 0.00 -1.26 -4.92 105.19 101.24 1x2l n GLY 11 Ca 0.03 -1.59 0.01 0.00 0.00 0.00 0.00 46.02 44.47 1x2l n GLY 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x2l n ALA 12 N -1.00 3.74 -1.68 4.61 0.00 -1.26 -5.03 120.51 119.90 1x2l n ALA 12 Ca 0.00 -2.91 -0.14 0.00 0.00 0.00 0.00 53.44 50.39 1x2l n ALA 12 Cb 0.00 -0.66 0.13 0.00 0.00 0.00 0.00 19.45 18.91 1x2l n ALA 12 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1x2l n GLU 13 N -1.01 -0.73 -3.94 0.00 -0.58 -1.26 -5.10 120.64 108.02 1x2l n GLU 13 Ca 0.27 -1.35 -0.29 0.00 -0.42 0.00 0.00 57.16 55.37 1x2l n GLU 13 Cb 0.93 -0.83 -0.16 0.00 -0.57 0.00 0.00 31.44 30.81 1x2l n GLU 13 CO 0.00 0.00 0.00 -2.00 -0.48 0.00 0.00 177.13 174.65 1x2l s GLU 14 N -4.78 1.71 0.37 3.49 2.12 -1.26 -5.11 118.70 115.25 1x2l s GLU 14 Ca 0.47 -0.65 -0.09 0.00 0.36 0.00 0.00 54.97 55.06 1x2l s GLU 14 Cb -0.01 -2.17 0.03 0.00 0.26 0.00 0.00 34.13 32.23 1x2l s GLU 14 CO 0.33 -0.42 0.64 -1.83 -0.54 0.00 0.00 175.26 173.44 1x2l s GLU 15 N 1.53 2.09 -0.76 4.30 -1.05 -1.26 -5.08 118.70 118.46 1x2l s GLU 15 Ca 0.00 -1.60 -0.26 0.00 -0.15 0.00 0.00 54.97 52.97 1x2l s GLU 15 Cb -0.15 0.54 -0.02 0.00 -0.44 0.00 0.00 34.13 34.06 1x2l s GLU 15 CO -0.08 -0.93 1.79 -0.65 0.95 0.00 0.00 175.26 176.34 1x2l s GLN 16 N -2.66 2.75 0.54 -4.83 1.11 -1.26 -4.97 119.66 110.34 1x2l s GLN 16 Ca 0.23 0.06 -0.16 0.00 0.01 0.00 0.00 55.36 55.49 1x2l s GLN 16 Cb -0.03 -4.68 -0.07 0.00 -1.01 0.00 0.00 33.01 27.23 1x2l s GLN 16 CO 0.16 -2.84 1.00 -0.51 0.01 0.00 0.00 175.29 173.11 1x2l s LEU 17 N 8.67 3.57 -0.60 2.90 1.43 -1.26 -5.03 118.68 128.37 1x2l s LEU 17 Ca 0.63 1.60 -0.25 0.00 -1.03 0.00 0.00 54.13 55.08 1x2l s LEU 17 Cb -0.09 -4.51 0.04 0.00 0.03 0.00 0.00 46.19 41.66 1x2l s LEU 17 CO 0.10 -0.72 1.01 -1.81 0.23 0.00 0.00 176.35 175.16 1x2l s ASP 18 N -3.10 6.30 0.25 2.29 1.01 -1.26 -4.39 116.67 117.76 1x2l s ASP 18 Ca 0.59 -0.44 -0.04 0.00 0.71 0.00 0.00 52.55 53.37 1x2l s ASP 18 Cb -0.11 -2.46 0.38 0.00 1.01 0.00 0.00 42.92 41.75 1x2l s ASP 18 CO 0.34 -1.36 1.84 0.71 0.21 0.00 0.00 175.17 176.91 1x2l h THR 19 N 6.03 0.99 -0.85 -1.27 1.35 -1.92 -1.03 112.91 116.20 1x2l h THR 19 Ca -0.27 -0.32 0.08 0.00 -0.55 0.00 0.00 66.41 65.35 1x2l h THR 19 Cb 1.07 -0.02 -0.06 0.00 -1.73 0.00 0.00 68.15 67.41 1x2l h THR 19 CO 1.14 0.17 0.55 0.00 -0.25 0.00 0.00 175.52 177.13 1x2l h ALA 20 N 1.44 1.61 0.22 6.62 0.00 -1.85 0.12 119.26 127.42 1x2l h ALA 20 Ca 0.40 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.28 1x2l h ALA 20 Cb 0.27 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1x2l h ALA 20 CO -0.21 0.24 -0.10 1.49 0.00 0.00 0.00 179.25 180.67 1x2l h GLU 21 N 0.90 -0.28 -0.22 0.00 4.81 -1.77 -1.35 114.58 116.67 1x2l h GLU 21 Ca 0.38 0.02 0.05 0.00 -0.13 0.00 0.00 59.36 59.68 1x2l h GLU 21 Cb 0.29 0.06 -0.05 0.00 0.63 0.00 0.00 28.75 29.68 1x2l h GLU 21 CO -0.14 0.10 -0.12 0.82 -0.73 0.00 0.00 179.01 178.94 1x2l h ILE 22 N -0.85 0.63 -0.39 2.32 2.04 -0.97 0.15 117.51 120.45 1x2l h ILE 22 Ca -0.03 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.91 1x2l h ILE 22 Cb 0.51 0.63 -0.07 0.00 -0.74 0.00 0.00 36.82 37.15 1x2l h ILE 22 CO 0.05 0.00 -0.08 0.00 0.00 0.00 0.00 178.15 178.12 1x2l h ALA 23 N 1.07 0.28 0.35 1.87 0.00 -0.80 0.65 119.26 122.68 1x2l h ALA 23 Ca 0.12 0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.17 1x2l h ALA 23 Cb 0.28 0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 1x2l h ALA 23 CO -0.28 -0.45 -0.32 0.35 0.00 0.00 0.00 179.25 178.55 1x2l h PHE 24 N 0.02 -0.88 -0.94 0.00 3.57 -0.40 -2.71 116.94 115.59 1x2l h PHE 24 Ca 0.19 0.00 0.18 0.00 3.53 0.00 0.00 57.97 61.88 1x2l h PHE 24 Cb 0.29 0.34 -0.11 0.00 2.79 0.00 0.00 35.95 39.26 1x2l h PHE 24 CO -0.34 -0.43 0.52 1.96 -2.23 0.00 0.00 178.31 177.79 1x2l h GLN 25 N -0.66 0.63 -0.18 1.11 4.20 -0.33 -0.20 115.11 119.68 1x2l h GLN 25 Ca -0.04 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.62 1x2l h GLN 25 Cb 0.56 -0.14 -0.01 0.00 0.30 0.00 0.00 27.48 28.19 1x2l h GLN 25 CO -0.02 0.42 0.08 0.28 -0.67 0.00 0.00 178.83 178.92 1x2l h VAL 26 N 0.65 1.14 -0.98 -0.54 2.07 -0.87 -1.45 116.25 116.26 1x2l h VAL 26 Ca 0.54 -0.40 0.10 0.00 0.82 0.00 0.00 66.70 67.76 1x2l h VAL 26 Cb 0.86 1.06 -0.07 0.00 -1.52 0.00 0.00 31.29 31.62 1x2l h VAL 26 CO -0.40 0.13 0.63 0.11 0.02 0.00 0.00 177.57 178.06 1x2l h LYS 27 N 0.16 1.02 0.54 1.57 1.57 -0.73 -1.39 116.57 119.31 1x2l h LYS 27 Ca 0.06 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 58.76 1x2l h LYS 27 Cb 0.13 -0.23 0.00 0.00 0.08 0.00 0.00 32.23 32.21 1x2l h LYS 27 CO -0.01 0.67 -0.29 0.93 -0.57 0.00 0.00 179.45 180.18 1x2l h GLU 28 N 1.05 -0.74 -0.74 3.15 4.39 -0.77 -2.44 114.58 118.47 1x2l h GLU 28 Ca 0.46 0.05 -0.06 0.00 0.34 0.00 0.00 59.36 60.15 1x2l h GLU 28 Cb 0.35 0.17 -0.03 0.00 -0.10 0.00 0.00 28.75 29.14 1x2l h GLU 28 CO -0.21 -0.50 0.24 1.96 -1.16 0.00 0.00 179.01 179.34 1x2l h GLN 29 N -0.77 1.14 -0.31 2.33 1.08 -0.92 0.34 115.11 118.00 1x2l h GLN 29 Ca -0.07 -0.24 -0.01 0.00 -1.45 0.00 0.00 58.65 56.88 1x2l h GLN 29 Cb 0.61 -0.17 -0.01 0.00 -0.05 0.00 0.00 27.48 27.86 1x2l h GLN 29 CO 0.10 0.96 0.16 -0.07 -0.95 0.00 0.00 178.83 179.03 1x2l h LEU 30 N 1.10 0.40 -1.33 1.46 3.38 -1.29 -1.84 115.31 117.18 1x2l h LEU 30 Ca 0.24 -0.11 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1x2l h LEU 30 Cb 0.29 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 40.94 1x2l h LEU 30 CO -0.01 0.40 0.00 -0.07 0.09 0.00 0.00 178.44 178.85 1x2l h LEU 31 N 0.37 0.00 -1.27 1.67 3.38 -1.03 0.16 115.31 118.60 1x2l h LEU 31 Ca 0.11 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 58.00 1x2l h LEU 31 Cb 0.10 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 1x2l h LEU 31 CO -0.01 0.00 -0.32 0.50 0.09 0.00 0.00 178.44 178.69 1x2l h LYS 32 N 0.00 0.07 0.00 1.13 3.64 -0.05 -3.27 116.57 118.09 1x2l h LYS 32 Ca 0.00 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 1x2l h LYS 32 Cb 0.28 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.10 1x2l h LYS 32 CO 0.00 0.39 -0.01 0.72 -2.27 0.00 0.00 179.45 178.28 1x2l n HIS 33 N -4.14 0.00 -3.32 1.91 8.25 -1.02 -5.05 115.22 111.84 1x2l n HIS 33 Ca -0.02 -0.31 -0.19 0.00 -0.26 0.00 0.00 57.72 56.94 1x2l n HIS 33 Cb 0.38 -0.03 0.02 0.00 1.12 0.00 0.00 29.99 31.48 1x2l n HIS 33 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1x2l n ASN 34 N -0.32 -6.12 -4.50 0.41 4.13 0.08 -5.04 115.26 103.89 1x2l n ASN 34 Ca 0.00 0.17 -0.29 0.00 1.68 0.00 0.00 54.58 56.14 1x2l n ASN 34 Cb 0.36 -1.77 -0.11 0.00 -1.54 0.00 0.00 39.78 36.72 1x2l n ASN 34 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 1x2l s ILE 35 N -1.27 2.90 0.14 2.41 1.01 0.35 -4.98 121.20 121.76 1x2l s ILE 35 Ca 0.19 -1.55 -0.19 0.00 0.00 0.00 0.00 60.65 59.10 1x2l s ILE 35 Cb -0.02 -2.35 -0.07 0.00 0.01 0.00 0.00 42.46 40.02 1x2l s ILE 35 CO 0.45 0.05 0.63 -0.83 0.00 0.00 0.00 174.94 175.24 1x2l s GLY 36 N -2.29 2.65 0.32 6.18 0.00 -1.26 -4.66 107.32 108.26 1x2l s GLY 36 Ca 0.19 0.07 0.06 0.00 0.00 0.00 0.00 44.72 45.04 1x2l s GLY 36 CO 0.11 0.46 1.80 1.46 0.00 0.00 0.00 173.10 176.94 1x2l h GLN 37 N 4.03 0.38 -0.33 2.90 4.20 -2.00 -1.76 115.11 122.53 1x2l h GLN 37 Ca -0.49 -0.12 0.00 0.00 0.06 0.00 0.00 58.65 58.11 1x2l h GLN 37 Cb 1.20 -0.04 -0.02 0.00 0.30 0.00 0.00 27.48 28.93 1x2l h GLN 37 CO 0.65 0.56 0.22 -0.09 -0.67 0.00 0.00 178.83 179.50 1x2l h ARG 38 N 0.35 0.44 0.37 1.46 2.43 -1.94 0.73 114.38 118.22 1x2l h ARG 38 Ca 0.06 -0.03 -0.02 0.00 -0.81 0.00 0.00 59.98 59.19 1x2l h ARG 38 Cb 0.54 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 30.00 1x2l h ARG 38 CO 0.04 0.29 -0.18 0.28 -1.51 0.00 0.00 179.97 178.89 1x2l h VAL 39 N 0.45 0.64 -0.56 0.20 2.07 -1.89 0.10 116.25 117.27 1x2l h VAL 39 Ca 0.12 -0.17 0.11 0.00 0.82 0.00 0.00 66.70 67.58 1x2l h VAL 39 Cb -0.05 0.73 -0.09 0.00 -1.52 0.00 0.00 31.29 30.36 1x2l h VAL 39 CO -0.03 0.03 0.04 0.15 0.02 0.00 0.00 177.57 177.79 1x2l h PHE 40 N -0.59 0.05 0.00 1.57 3.57 -1.16 -0.97 116.94 119.41 1x2l h PHE 40 Ca -0.05 0.04 -0.15 0.00 3.53 0.00 0.00 57.97 61.34 1x2l h PHE 40 Cb 0.44 0.06 -0.02 0.00 2.79 0.00 0.00 35.95 39.22 1x2l h PHE 40 CO -0.03 -0.10 -0.71 0.78 -2.23 0.00 0.00 178.31 176.03 1x2l h GLY 41 N 0.16 0.00 2.00 2.40 0.00 -0.77 -0.40 103.07 106.47 1x2l h GLY 41 Ca 0.29 0.00 -0.13 0.00 0.00 0.00 0.00 47.33 47.48 1x2l h GLY 41 CO -0.43 0.00 -0.64 0.84 0.00 0.00 0.00 176.54 176.31 1x2l h HIS 42 N 0.00 0.00 0.00 5.60 -0.00 -0.15 0.49 115.15 121.09 1x2l h HIS 42 Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.36 1x2l h HIS 42 Cb 1.46 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.87 1x2l h HIS 42 CO 0.00 0.64 0.00 0.66 -0.00 0.00 0.00 177.93 179.23 1x2l n TYR 43 N -3.32 0.00 -0.02 5.26 4.02 -0.43 -3.89 117.16 118.79 1x2l n TYR 43 Ca 0.01 0.00 -0.09 0.00 -0.01 0.00 0.00 57.90 57.81 1x2l n TYR 43 Cb 0.76 -0.01 -0.02 0.00 -0.02 0.00 0.00 39.34 40.05 1x2l n TYR 43 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 176.86 176.13 1x2l h VAL 44 N 0.00 0.52 0.06 -0.72 2.07 -1.27 -3.04 116.25 113.86 1x2l h VAL 44 Ca 0.00 0.00 -0.32 0.00 0.82 0.00 0.00 66.70 67.20 1x2l h VAL 44 Cb 0.00 0.52 -0.04 0.00 -1.52 0.00 0.00 31.29 30.25 1x2l h VAL 44 CO 0.00 0.00 -1.83 0.18 0.02 0.00 0.00 177.57 175.94 1x2l n LEU 45 N -5.33 1.66 0.00 2.57 4.77 -1.12 -4.95 117.00 114.60 1x2l n LEU 45 Ca -0.02 0.33 0.00 0.00 -0.03 0.00 0.00 56.01 56.29 1x2l n LEU 45 Cb 0.24 -0.40 0.00 0.00 -2.33 0.00 0.00 43.42 40.93 1x2l n LEU 45 CO 0.19 0.60 0.00 0.61 -1.33 0.00 0.00 177.39 177.46 1x2l n GLY 46 N 1.75 0.52 3.97 -0.72 0.00 0.15 -4.84 105.19 106.01 1x2l n GLY 46 Ca -0.23 -0.27 -0.19 0.00 0.00 0.00 0.00 46.02 45.32 1x2l n GLY 46 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1x2l s LEU 47 N 0.00 3.40 0.81 0.99 1.43 0.36 -4.91 118.68 120.76 1x2l s LEU 47 Ca 0.00 -0.66 -0.11 0.00 -1.03 0.00 0.00 54.13 52.33 1x2l s LEU 47 Cb 0.00 -2.17 0.08 0.00 0.03 0.00 0.00 46.19 44.13 1x2l s LEU 47 CO 0.00 -0.87 1.11 -0.94 0.23 0.00 0.00 176.35 175.88 1x2l s SER 48 N -4.34 4.11 0.13 2.29 1.04 -1.26 -3.85 113.70 111.83 1x2l s SER 48 Ca 0.53 1.93 -0.17 0.00 0.48 0.00 0.00 55.95 58.71 1x2l s SER 48 Cb -0.07 -2.53 -0.02 0.00 0.10 0.00 0.00 66.02 63.50 1x2l s SER 48 CO 0.32 -2.30 1.75 -0.61 0.98 0.00 0.00 173.24 173.37 1x2l h GLN 49 N -1.28 0.46 -0.35 4.02 4.15 -1.91 -2.36 115.11 117.84 1x2l h GLN 49 Ca -0.44 -0.05 0.03 0.00 0.77 0.00 0.00 58.65 58.97 1x2l h GLN 49 Cb 1.24 -0.09 -0.02 0.00 0.21 0.00 0.00 27.48 28.82 1x2l h GLN 49 CO 0.49 0.37 0.24 0.78 -1.93 0.00 0.00 178.83 178.77 1x2l h GLY 50 N 0.42 0.39 0.06 2.39 0.00 -1.98 0.97 103.07 105.33 1x2l h GLY 50 Ca 0.12 -0.14 -0.00 0.00 0.00 0.00 0.00 47.33 47.31 1x2l h GLY 50 CO -0.02 0.12 -0.03 1.76 0.00 0.00 0.00 176.54 178.37 1x2l h SER 51 N 0.35 -0.07 -1.00 0.19 0.02 -1.84 -2.43 113.55 108.76 1x2l h SER 51 Ca 0.15 0.00 0.07 0.00 -0.84 0.00 0.00 61.79 61.16 1x2l h SER 51 Cb 0.15 0.02 -0.07 0.00 0.14 0.00 0.00 62.40 62.64 1x2l h SER 51 CO -0.03 -0.05 0.65 -0.37 -1.14 0.00 0.00 176.83 175.88 1x2l h VAL 52 N -0.09 1.09 -0.57 2.27 -1.51 -0.99 -1.04 116.25 115.41 1x2l h VAL 52 Ca -0.01 -0.40 0.08 0.00 -1.23 0.00 0.00 66.70 65.13 1x2l h VAL 52 Cb 0.07 -0.19 -0.06 0.00 -2.13 0.00 0.00 31.29 28.97 1x2l h VAL 52 CO 0.01 0.21 0.24 -1.28 -1.23 0.00 0.00 177.57 175.53 1x2l h SER 53 N 1.18 0.27 -0.47 4.19 0.87 -0.92 0.39 113.55 119.06 1x2l h SER 53 Ca 0.43 0.06 0.04 0.00 -1.23 0.00 0.00 61.79 61.10 1x2l h SER 53 Cb 0.17 0.02 -0.04 0.00 -0.44 0.00 0.00 62.40 62.11 1x2l h SER 53 CO -0.17 0.18 0.24 -0.08 -0.53 0.00 0.00 176.83 176.46 1x2l h GLU 54 N 0.44 0.46 -0.90 2.24 4.57 -0.70 0.71 114.58 121.41 1x2l h GLU 54 Ca 0.28 -0.03 0.03 0.00 -1.18 0.00 0.00 59.36 58.46 1x2l h GLU 54 Cb 0.29 -0.10 -0.05 0.00 -0.16 0.00 0.00 28.75 28.73 1x2l h GLU 54 CO -0.25 0.30 0.58 0.82 -1.18 0.00 0.00 179.01 179.28 1x2l h ILE 55 N 0.47 1.15 -0.30 2.32 2.04 -0.23 0.20 117.51 123.16 1x2l h ILE 55 Ca 0.21 -0.39 -0.15 0.00 1.00 0.00 0.00 64.86 65.53 1x2l h ILE 55 Cb 0.12 -0.08 -0.00 0.00 -0.74 0.00 0.00 36.82 36.12 1x2l h ILE 55 CO -0.15 0.21 -0.39 -0.07 0.00 0.00 0.00 178.15 177.75 1x2l h LEU 56 N 1.13 0.85 -0.08 1.44 3.38 -0.57 -2.24 115.31 119.22 1x2l h LEU 56 Ca 0.36 -0.50 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 1x2l h LEU 56 Cb 0.00 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 40.51 1x2l h LEU 56 CO -0.12 1.18 0.02 0.00 0.09 0.00 0.00 178.44 179.61 1x2l h ALA 57 N 0.70 0.10 -2.57 1.53 0.00 -0.36 -3.37 119.26 115.29 1x2l h ALA 57 Ca 0.04 -0.13 -0.60 0.00 0.00 0.00 0.00 54.91 54.21 1x2l h ALA 57 Cb 0.98 -0.03 -0.39 0.00 0.00 0.00 0.00 17.79 18.34 1x2l h ALA 57 CO 0.09 -0.26 -0.85 0.54 0.00 0.00 0.00 179.25 178.77 1x2l n ARG 58 N -4.89 0.78 -2.08 0.00 1.74 0.01 -5.06 116.66 107.16 1x2l n ARG 58 Ca -0.06 -3.62 -0.34 0.00 -0.77 0.00 0.00 57.85 53.06 1x2l n ARG 58 Cb 0.15 -1.86 -0.04 0.00 -1.02 0.00 0.00 32.46 29.69 1x2l n ARG 58 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1x2l s PRO 59 N -0.53 2.65 0.74 5.56 0.04 -0.84 -4.65 135.00 137.97 1x2l s PRO 59 Ca 0.31 0.17 -0.14 0.00 0.04 0.00 0.00 61.00 61.37 1x2l s PRO 59 Cb 0.02 -4.68 0.05 0.00 0.04 0.00 0.00 34.50 29.93 1x2l s PRO 59 CO -0.18 -2.95 1.20 0.15 0.04 0.00 0.00 177.00 175.25 1x2l s LYS 60 N 6.92 2.06 0.60 4.56 1.02 -1.26 -4.53 119.74 129.11 1x2l s LYS 60 Ca 0.66 1.73 -0.19 0.00 0.02 0.00 0.00 55.97 58.19 1x2l s LYS 60 Cb -0.10 -1.83 -0.03 0.00 -0.52 0.00 0.00 37.83 35.35 1x2l s LYS 60 CO 0.11 -1.89 1.21 -1.25 -0.92 0.00 0.00 175.35 172.61 1x2l s PRO 61 N -3.99 2.94 0.25 -1.68 0.04 -1.26 -4.71 135.00 126.58 1x2l s PRO 61 Ca 0.73 1.83 -0.03 0.00 0.04 0.00 0.00 61.00 63.56 1x2l s PRO 61 Cb -0.28 -1.92 0.46 0.00 0.04 0.00 0.00 34.50 32.80 1x2l s PRO 61 CO 0.46 -1.23 1.75 2.35 0.04 0.00 0.00 177.00 180.37 1x2l h TRP 62 N 0.83 0.62 -0.02 0.56 2.91 -1.93 0.85 115.95 119.76 1x2l h TRP 62 Ca -0.50 0.03 0.01 0.00 1.13 0.00 0.00 58.89 59.56 1x2l h TRP 62 Cb 1.30 -0.16 -0.00 0.00 -0.51 0.00 0.00 29.16 29.79 1x2l h TRP 62 CO 0.46 0.13 0.08 0.07 -1.03 0.00 0.00 178.44 178.16 1x2l h ARG 63 N 0.53 0.00 0.00 2.65 -0.00 -1.91 -1.66 114.38 114.00 1x2l h ARG 63 Ca 0.42 0.00 -0.21 0.00 -0.00 0.00 0.00 59.98 60.19 1x2l h ARG 63 Cb 0.59 0.00 -0.03 0.00 -0.00 0.00 0.00 29.97 30.53 1x2l h ARG 63 CO -0.37 0.00 -1.14 0.87 -0.00 0.00 0.00 179.97 179.34 1x2l h LYS 64 N 0.00 0.00 -6.97 0.08 1.79 -1.17 -3.48 116.57 106.82 1x2l h LYS 64 Ca 0.01 0.00 -0.49 0.00 -2.18 0.00 0.00 60.65 57.99 1x2l h LYS 64 Cb 0.18 0.00 0.02 0.00 -1.58 0.00 0.00 32.23 30.85 1x2l h LYS 64 CO -0.00 0.73 0.18 -0.51 -1.08 0.00 0.00 179.45 178.77 1x2l s LEU 65 N -6.43 3.66 0.00 2.94 1.43 -0.62 -5.04 118.68 114.62 1x2l s LEU 65 Ca -0.00 1.14 0.06 0.00 -1.03 0.00 0.00 54.13 54.29 1x2l s LEU 65 Cb 0.09 -4.07 0.10 0.00 0.03 0.00 0.00 46.19 42.33 1x2l s LEU 65 CO 0.81 -0.54 0.75 1.07 0.23 0.00 0.00 176.35 178.67 1x2l n THR 66 N -1.84 0.00 -0.20 5.49 5.66 -1.26 -4.84 114.28 117.29 1x2l n THR 66 Ca 0.03 -1.59 -0.02 0.00 -3.05 0.00 0.00 64.05 59.42 1x2l n THR 66 Cb 0.54 -0.70 0.05 0.00 -1.55 0.00 0.00 70.33 68.67 1x2l n THR 66 CO 0.00 0.00 0.00 0.58 -3.05 0.00 0.00 175.07 172.60 1x2l h VAL 67 N -0.12 0.32 0.00 1.08 2.07 -1.98 0.18 116.25 117.80 1x2l h VAL 67 Ca -0.25 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.26 1x2l h VAL 67 Cb 1.08 0.32 -0.00 0.00 -1.52 0.00 0.00 31.29 31.17 1x2l h VAL 67 CO 0.33 0.00 -0.05 0.11 0.02 0.00 0.00 177.57 177.98 1x2l h LYS 68 N -0.05 0.00 0.20 1.57 1.79 -2.00 0.19 116.57 118.26 1x2l h LYS 68 Ca 0.28 0.00 -0.32 0.00 -2.18 0.00 0.00 60.65 58.43 1x2l h LYS 68 Cb 0.48 0.00 0.04 0.00 -1.58 0.00 0.00 32.23 31.17 1x2l h LYS 68 CO -0.64 0.05 -1.36 0.78 -1.08 0.00 0.00 179.45 177.20 1x2l h GLY 69 N 0.72 0.65 2.00 3.86 0.00 -1.17 -3.35 103.07 105.79 1x2l h GLY 69 Ca -0.00 -1.53 -0.11 0.00 0.00 0.00 0.00 47.33 45.69 1x2l h GLY 69 CO 0.01 1.34 -0.54 0.50 0.00 0.00 0.00 176.54 177.85 1x2l h LYS 70 N 0.18 0.00 -0.51 4.80 1.57 0.08 -3.38 116.57 119.30 1x2l h LYS 70 Ca -0.23 0.00 0.09 0.00 -1.87 0.00 0.00 60.65 58.64 1x2l h LYS 70 Cb 2.05 0.00 -0.10 0.00 0.08 0.00 0.00 32.23 34.26 1x2l h LYS 70 CO 0.26 0.54 -0.40 1.49 -0.57 0.00 0.00 179.45 180.77 1x2l h GLU 71 N 0.00 -0.23 -0.13 3.15 4.81 -0.80 0.92 114.58 122.31 1x2l h GLU 71 Ca -0.01 0.02 -0.00 0.00 -0.13 0.00 0.00 59.36 59.24 1x2l h GLU 71 Cb 1.24 0.05 -0.01 0.00 0.63 0.00 0.00 28.75 30.67 1x2l h GLU 71 CO 0.07 -0.16 0.07 -1.00 -0.73 0.00 0.00 179.01 177.26 1x2l h PRO 72 N -0.24 0.18 -0.81 0.92 0.13 -1.80 -2.43 132.00 127.94 1x2l h PRO 72 Ca 0.18 -0.02 0.03 0.00 -0.87 0.00 0.00 66.00 65.32 1x2l h PRO 72 Cb 0.56 -0.03 -0.05 0.00 0.13 0.00 0.00 31.00 31.61 1x2l h PRO 72 CO -0.64 0.20 0.53 0.74 -0.23 0.00 0.00 178.00 178.60 1x2l h PHE 73 N 0.11 0.97 0.68 1.56 0.04 -1.35 0.17 116.94 119.12 1x2l h PHE 73 Ca 0.04 0.02 -0.03 0.00 2.80 0.00 0.00 57.97 60.81 1x2l h PHE 73 Cb 0.07 -0.32 -0.01 0.00 2.20 0.00 0.00 35.95 37.90 1x2l h PHE 73 CO -0.04 0.57 -0.44 0.82 -0.60 0.00 0.00 178.31 178.61 1x2l h ILE 74 N 1.00 0.11 -0.65 -0.55 2.04 -0.77 0.10 117.51 118.80 1x2l h ILE 74 Ca 0.32 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.29 1x2l h ILE 74 Cb 0.03 0.11 -0.08 0.00 -0.74 0.00 0.00 36.82 36.13 1x2l h ILE 74 CO -0.09 0.00 0.21 0.11 0.00 0.00 0.00 178.15 178.38 1x2l h LYS 75 N -1.06 0.36 -0.22 2.37 1.57 -0.85 -0.05 116.57 118.69 1x2l h LYS 75 Ca -0.09 -0.02 -0.03 0.00 -1.87 0.00 0.00 60.65 58.64 1x2l h LYS 75 Cb 0.87 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 33.09 1x2l h LYS 75 CO 0.07 0.24 0.02 0.52 -0.57 0.00 0.00 179.45 179.73 1x2l h MET 76 N 0.37 0.37 -0.71 3.15 2.86 -0.52 0.18 114.93 120.63 1x2l h MET 76 Ca 0.34 -0.11 -0.04 0.00 -2.06 0.00 0.00 59.70 57.84 1x2l h MET 76 Cb 0.48 -0.04 -0.03 0.00 0.06 0.00 0.00 31.60 32.07 1x2l h MET 76 CO -0.37 0.53 0.30 -0.22 1.06 0.00 0.00 176.91 178.21 1x2l h LYS 77 N 0.16 1.04 -0.58 1.72 3.64 -0.19 -0.72 116.57 121.64 1x2l h LYS 77 Ca 0.06 -0.16 -0.10 0.00 -1.27 0.00 0.00 60.65 59.18 1x2l h LYS 77 Cb 0.35 -0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 31.97 1x2l h LYS 77 CO 0.01 0.83 -0.03 1.96 -2.27 0.00 0.00 179.45 179.95 1x2l h GLN 78 N 1.02 1.03 0.02 1.90 1.08 -0.88 -2.40 115.11 116.88 1x2l h GLN 78 Ca 0.24 -0.34 0.02 0.00 -1.45 0.00 0.00 58.65 57.11 1x2l h GLN 78 Cb 0.16 -0.09 -0.02 0.00 -0.05 0.00 0.00 27.48 27.49 1x2l h GLN 78 CO -0.02 1.03 -0.11 0.35 -0.95 0.00 0.00 178.83 179.13 1x2l h PHE 79 N 0.92 -0.29 0.00 2.96 3.04 -0.61 -2.53 116.94 120.43 1x2l h PHE 79 Ca 0.16 0.01 0.00 0.00 3.98 0.00 0.00 57.97 62.12 1x2l h PHE 79 Cb 0.59 0.13 0.00 0.00 2.56 0.00 0.00 35.95 39.22 1x2l h PHE 79 CO 0.04 -0.17 0.00 1.28 -2.02 0.00 0.00 178.31 177.44 1x2l n LEU 80 N -5.24 0.12 -0.15 0.59 4.77 -0.31 -1.58 117.00 115.20 1x2l n LEU 80 Ca -0.06 0.54 -0.08 0.00 -0.03 0.00 0.00 56.01 56.38 1x2l n LEU 80 Cb 0.16 -0.53 0.07 0.00 -2.33 0.00 0.00 43.42 40.79 1x2l n LEU 80 CO 0.28 -0.40 0.79 -1.28 -1.33 0.00 0.00 177.39 175.45 1x2l h SER 81 N 0.00 0.92 -3.33 -1.43 0.87 -0.97 -3.42 113.55 106.18 1x2l h SER 81 Ca 0.00 -0.28 -0.53 0.00 -1.23 0.00 0.00 61.79 59.75 1x2l h SER 81 Cb 0.19 -0.25 -0.39 0.00 -0.44 0.00 0.00 62.40 61.51 1x2l h SER 81 CO 0.00 1.03 -0.77 -0.62 -0.53 0.00 0.00 176.83 175.93 1x2l s ASP 82 N -6.65 2.90 0.64 6.23 2.15 -0.62 -5.01 116.67 116.30 1x2l s ASP 82 Ca -0.11 -0.77 0.30 0.00 0.43 0.00 0.00 52.55 52.41 1x2l s ASP 82 Cb 0.14 -0.72 1.63 0.00 -0.30 0.00 0.00 42.92 43.66 1x2l s ASP 82 CO 0.84 -0.26 1.96 -0.08 -0.17 0.00 0.00 175.17 177.46 1x2l h GLU 83 N 8.19 0.00 -0.53 4.34 4.81 -1.83 -0.91 114.58 128.65 1x2l h GLU 83 Ca -0.18 0.00 0.15 0.00 -0.13 0.00 0.00 59.36 59.20 1x2l h GLU 83 Cb 1.11 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 30.47 1x2l h GLU 83 CO 0.35 0.00 0.42 1.96 -0.73 0.00 0.00 179.01 181.01 1x2l h GLN 84 N 0.00 0.00 -0.10 1.92 1.08 -1.95 -0.61 115.11 115.45 1x2l h GLN 84 Ca 0.07 0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.26 1x2l h GLN 84 Cb 0.75 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.17 1x2l h GLN 84 CO -0.00 0.00 0.05 -0.91 -0.95 0.00 0.00 178.83 177.02 1x2l h ASN 85 N 0.00 0.13 -0.41 1.46 2.35 -1.42 -1.03 115.58 116.66 1x2l h ASN 85 Ca 0.25 -0.10 -0.07 0.00 -0.55 0.00 0.00 56.30 55.82 1x2l h ASN 85 Cb 1.09 -0.03 -0.02 0.00 0.05 0.00 0.00 38.32 39.41 1x2l h ASN 85 CO -0.00 0.20 0.00 1.62 -1.65 0.00 0.00 177.43 177.60 1x2l h VAL 86 N 0.05 1.24 -0.30 2.81 3.04 -1.33 -2.18 116.25 119.59 1x2l h VAL 86 Ca 0.04 -1.01 -0.09 0.00 -1.01 0.00 0.00 66.70 64.63 1x2l h VAL 86 Cb 0.10 0.87 -0.02 0.00 -2.01 0.00 0.00 31.29 30.23 1x2l h VAL 86 CO -0.00 0.36 -0.19 -0.07 -1.01 0.00 0.00 177.57 176.65 1x2l h LEU 87 N 0.75 0.54 -0.55 3.16 3.38 -0.99 -1.21 115.31 120.40 1x2l h LEU 87 Ca 0.15 -0.17 -0.16 0.00 0.09 0.00 0.00 57.88 57.79 1x2l h LEU 87 Cb 0.45 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.05 1x2l h LEU 87 CO 0.02 0.74 -0.57 0.00 0.09 0.00 0.00 178.44 178.72 1x2l h ALA 88 N 1.31 0.73 0.00 1.53 0.00 -1.09 -3.12 119.26 118.62 1x2l h ALA 88 Ca 0.08 -0.52 -0.03 0.00 0.00 0.00 0.00 54.91 54.44 1x2l h ALA 88 Cb 0.61 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.31 1x2l h ALA 88 CO 0.04 0.70 -0.12 -0.07 0.00 0.00 0.00 179.25 179.79 1x2l h LEU 89 N 0.37 0.00 -0.58 0.00 -0.00 -0.59 -2.18 115.31 112.33 1x2l h LEU 89 Ca 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 57.88 57.90 1x2l h LEU 89 Cb 1.10 0.00 -0.03 0.00 -0.00 0.00 0.00 40.66 41.73 1x2l h LEU 89 CO 0.10 0.12 0.36 0.03 -0.00 0.00 0.00 178.44 179.06 1x2l h ARG 90 N 0.00 0.71 -0.65 1.13 3.08 -1.29 -1.77 114.38 115.59 1x2l h ARG 90 Ca -0.00 -0.04 0.13 0.00 0.07 0.00 0.00 59.98 60.14 1x2l h ARG 90 Cb 0.27 -0.16 -0.10 0.00 0.08 0.00 0.00 29.97 30.06 1x2l h ARG 90 CO 0.02 0.47 0.14 1.15 -1.07 0.00 0.00 179.97 180.67 1x2l h THR 91 N 0.73 0.59 -0.12 2.04 2.02 -1.52 -1.61 112.91 115.03 1x2l h THR 91 Ca 0.22 -0.09 -0.09 0.00 0.77 0.00 0.00 66.41 67.22 1x2l h THR 91 Cb -0.03 0.31 -0.01 0.00 -1.74 0.00 0.00 68.15 66.68 1x2l h THR 91 CO -0.08 0.05 -0.34 0.40 0.37 0.00 0.00 175.52 175.92 1x2l h ILE 92 N 0.26 1.28 -0.30 3.11 2.04 -1.37 -1.40 117.51 121.12 1x2l h ILE 92 Ca 0.35 -1.34 -0.07 0.00 1.00 0.00 0.00 64.86 64.79 1x2l h ILE 92 Cb 0.55 1.56 -0.02 0.00 -0.74 0.00 0.00 36.82 38.17 1x2l h ILE 92 CO -0.45 0.41 -0.12 -0.61 0.00 0.00 0.00 178.15 177.38 1x2l h GLN 93 N 0.22 0.51 0.00 2.37 5.75 -0.58 -1.65 115.11 121.72 1x2l h GLN 93 Ca 0.03 -0.15 0.00 0.00 -0.15 0.00 0.00 58.65 58.38 1x2l h GLN 93 Cb 0.71 -0.05 0.00 0.00 1.07 0.00 0.00 27.48 29.20 1x2l h GLN 93 CO 0.05 0.63 0.00 1.33 -2.65 0.00 0.00 178.83 178.19 1x2l n VAL 94 N -4.20 0.23 0.29 2.39 0.24 -0.57 -2.92 118.33 113.79 1x2l n VAL 94 Ca 0.01 0.06 0.08 0.00 -2.04 0.00 0.00 64.34 62.45 1x2l n VAL 94 Cb 0.32 -0.65 0.14 0.00 -1.47 0.00 0.00 33.84 32.17 1x2l n VAL 94 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1x2l n ARG 95 N -1.30 1.94 0.20 7.34 5.12 -0.64 -4.73 116.66 124.59 1x2l n ARG 95 Ca 0.11 -1.84 -0.10 0.00 -1.93 0.00 0.00 57.85 54.09 1x2l n ARG 95 Cb 0.20 -1.35 -0.05 0.00 -1.16 0.00 0.00 32.46 30.09 1x2l n ARG 95 CO 0.00 0.00 0.00 1.03 -1.93 0.00 0.00 177.63 176.73 1x2l h SER 96 N 3.17 -0.70 0.00 0.55 0.87 -1.38 -3.50 113.55 112.56 1x2l h SER 96 Ca 0.00 0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.61 1x2l h SER 96 Cb 0.76 0.21 0.00 0.00 -0.44 0.00 0.00 62.40 62.93 1x2l h SER 96 CO 0.00 -0.38 0.00 0.61 -0.53 0.00 0.00 176.83 176.53 1x2l n GLY 97 N -1.32 -1.60 3.58 5.77 0.00 -1.26 -5.10 105.19 105.26 1x2l n GLY 97 Ca -0.07 -1.10 -0.41 0.00 0.00 0.00 0.00 46.02 44.43 1x2l n GLY 97 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x2l s PRO 98 N -1.45 3.16 0.41 1.61 0.04 -1.26 -4.59 135.00 132.92 1x2l s PRO 98 Ca 0.00 0.89 0.00 0.00 0.04 0.00 0.00 61.00 61.93 1x2l s PRO 98 Cb 0.00 -4.21 0.00 0.00 0.04 0.00 0.00 34.50 30.33 1x2l s PRO 98 CO 0.00 -2.08 0.00 0.45 0.04 0.00 0.00 177.00 175.41 1x2l n SER 99 N 10.61 -6.63 -3.73 6.66 2.88 -1.26 -4.98 113.62 117.17 1x2l n SER 99 Ca 0.19 0.90 -0.20 0.00 -1.33 0.00 0.00 58.87 58.43 1x2l n SER 99 Cb 0.49 -3.73 -0.18 0.00 -0.75 0.00 0.00 64.21 60.04 1x2l n SER 99 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1x2l s SER 100 N -6.71 1.15 0.00 -3.46 0.01 -1.26 -4.97 113.70 98.46 1x2l s SER 100 Ca 0.00 0.01 0.00 0.00 1.31 0.00 0.00 55.95 57.27 1x2l s SER 100 Cb 0.00 -0.25 0.00 0.00 0.21 0.00 0.00 66.02 65.98 1x2l s SER 100 CO 0.00 -0.21 0.00 0.61 0.41 0.00 0.00 173.24 174.05