#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x2l n SER 2 N 0.00 0.00 -3.04 1.61 3.41 -1.26 -5.18 113.62 109.17 1x2l n SER 2 Ca 0.00 0.00 -0.10 0.00 -0.26 0.00 0.00 58.87 58.51 1x2l n SER 2 Cb 0.00 0.00 0.01 0.00 -0.26 0.00 0.00 64.21 63.96 1x2l n SER 2 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1x2l s SER 3 N 0.00 0.17 0.00 4.04 1.04 -1.26 -5.11 113.70 112.58 1x2l s SER 3 Ca 0.00 -1.19 0.00 0.00 0.48 0.00 0.00 55.95 55.24 1x2l s SER 3 Cb 0.00 0.81 0.00 0.00 0.10 0.00 0.00 66.02 66.93 1x2l s SER 3 CO 0.00 -1.60 0.00 0.61 0.98 0.00 0.00 173.24 173.23 1x2l n GLY 4 N -0.53 -0.68 2.40 7.32 0.00 -1.26 -5.10 105.19 107.34 1x2l n GLY 4 Ca -0.06 0.06 -0.15 0.00 0.00 0.00 0.00 46.02 45.87 1x2l n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1x2l n SER 5 N 0.00 -0.56 -4.11 1.61 3.41 -1.26 -5.10 113.62 107.60 1x2l n SER 5 Ca 0.00 -3.19 -0.36 0.00 -0.26 0.00 0.00 58.87 55.06 1x2l n SER 5 Cb 0.00 0.36 -0.11 0.00 -0.26 0.00 0.00 64.21 64.20 1x2l n SER 5 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1x2l s SER 6 N -1.82 5.27 0.05 4.04 0.15 -1.26 -5.00 113.70 115.12 1x2l s SER 6 Ca 0.33 -2.35 -0.06 0.00 0.70 0.00 0.00 55.95 54.57 1x2l s SER 6 Cb 0.29 -1.85 0.02 0.00 -1.71 0.00 0.00 66.02 62.77 1x2l s SER 6 CO -0.09 -0.48 0.29 0.61 1.20 0.00 0.00 173.24 174.77 1x2l n GLY 7 N 4.17 1.06 0.98 9.45 0.00 -1.26 -5.18 105.19 114.41 1x2l n GLY 7 Ca 0.01 -0.98 0.12 0.00 0.00 0.00 0.00 46.02 45.18 1x2l n GLY 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x2l n ALA 8 N -2.38 -2.55 0.00 4.61 0.00 -1.26 -5.10 120.51 113.83 1x2l n ALA 8 Ca -0.04 0.51 0.00 0.00 0.00 0.00 0.00 53.44 53.91 1x2l n ALA 8 Cb 0.16 -0.99 0.00 0.00 0.00 0.00 0.00 19.45 18.62 1x2l n ALA 8 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1x2l n GLY 9 N -3.70 0.61 3.58 0.00 0.00 -1.26 -5.07 105.19 99.34 1x2l n GLY 9 Ca -0.03 -0.51 -0.41 0.00 0.00 0.00 0.00 46.02 45.06 1x2l n GLY 9 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x2l s PRO 10 N 0.00 3.14 -0.34 1.61 0.04 -1.26 -4.90 135.00 133.30 1x2l s PRO 10 Ca 0.00 0.81 0.01 0.00 0.04 0.00 0.00 61.00 61.86 1x2l s PRO 10 Cb 0.00 -4.21 0.14 0.00 0.04 0.00 0.00 34.50 30.47 1x2l s PRO 10 CO 0.00 -2.11 0.29 0.20 0.04 0.00 0.00 177.00 175.42 1x2l s GLY 11 N 5.89 0.24 -0.38 0.56 0.00 -1.26 -5.07 107.32 107.30 1x2l s GLY 11 Ca 0.65 -1.09 0.07 0.00 0.00 0.00 0.00 44.72 44.36 1x2l s GLY 11 CO 0.27 2.48 0.61 0.00 0.00 0.00 0.00 173.10 176.45 1x2l s ALA 12 N 1.60 -2.30 0.34 3.20 0.00 -1.26 -5.17 121.76 118.17 1x2l s ALA 12 Ca 0.15 0.38 0.08 0.00 0.00 0.00 0.00 51.96 52.56 1x2l s ALA 12 Cb -0.17 -2.66 -0.03 0.00 0.00 0.00 0.00 23.12 20.26 1x2l s ALA 12 CO -0.12 -2.12 0.28 -1.21 0.00 0.00 0.00 175.76 172.59 1x2l s GLU 13 N 2.08 1.78 -0.02 0.00 2.02 -1.26 -5.13 118.70 118.17 1x2l s GLU 13 Ca 0.15 -2.04 -0.30 0.00 0.02 0.00 0.00 54.97 52.80 1x2l s GLU 13 Cb -0.06 0.30 -0.04 0.00 0.10 0.00 0.00 34.13 34.43 1x2l s GLU 13 CO -0.12 -0.66 1.17 -2.00 0.02 0.00 0.00 175.26 173.68 1x2l s GLU 14 N -3.43 4.40 0.33 1.61 2.12 -1.26 -5.07 118.70 117.40 1x2l s GLU 14 Ca 0.40 1.66 0.10 0.00 0.36 0.00 0.00 54.97 57.49 1x2l s GLU 14 Cb 0.02 -3.49 -0.06 0.00 0.26 0.00 0.00 34.13 30.86 1x2l s GLU 14 CO 0.28 -0.35 -0.10 -1.83 -0.54 0.00 0.00 175.26 172.72 1x2l s GLU 15 N 1.77 1.83 -0.38 4.30 -1.05 -1.26 -5.10 118.70 118.81 1x2l s GLU 15 Ca 0.56 -1.88 -0.29 0.00 -0.15 0.00 0.00 54.97 53.21 1x2l s GLU 15 Cb -0.25 -1.75 0.02 0.00 -0.44 0.00 0.00 34.13 31.71 1x2l s GLU 15 CO 0.24 0.18 1.20 -0.65 0.95 0.00 0.00 175.26 177.18 1x2l s GLN 16 N -3.60 3.84 0.55 -4.83 -0.21 -1.26 -5.02 119.66 109.12 1x2l s GLN 16 Ca 0.32 0.93 -0.06 0.00 0.02 0.00 0.00 55.36 56.57 1x2l s GLN 16 Cb 0.01 -3.87 -0.01 0.00 1.00 0.00 0.00 33.01 30.13 1x2l s GLN 16 CO 0.17 -1.22 0.85 -0.51 -2.12 0.00 0.00 175.29 172.46 1x2l s LEU 17 N 4.37 3.39 -0.54 2.90 1.43 -1.26 -5.06 118.68 123.92 1x2l s LEU 17 Ca 0.51 0.80 -0.21 0.00 -1.03 0.00 0.00 54.13 54.20 1x2l s LEU 17 Cb -0.12 -3.68 0.06 0.00 0.03 0.00 0.00 46.19 42.48 1x2l s LEU 17 CO 0.25 -0.87 0.75 -1.81 0.23 0.00 0.00 176.35 174.91 1x2l s ASP 18 N -4.22 6.25 0.24 2.29 1.01 -1.26 -4.57 116.67 116.40 1x2l s ASP 18 Ca 0.51 -0.82 -0.07 0.00 0.71 0.00 0.00 52.55 52.88 1x2l s ASP 18 Cb -0.10 -2.34 0.23 0.00 1.01 0.00 0.00 42.92 41.72 1x2l s ASP 18 CO 0.45 -1.05 1.91 0.71 0.21 0.00 0.00 175.17 177.40 1x2l h THR 19 N 5.92 1.22 -0.25 -1.27 1.35 -1.94 -1.46 112.91 116.48 1x2l h THR 19 Ca -0.27 -0.42 -0.04 0.00 -0.55 0.00 0.00 66.41 65.13 1x2l h THR 19 Cb 1.09 -0.11 -0.01 0.00 -1.73 0.00 0.00 68.15 67.38 1x2l h THR 19 CO 1.03 0.22 -0.02 0.00 -0.25 0.00 0.00 175.52 176.50 1x2l h ALA 20 N 1.34 1.49 0.10 6.62 0.00 -1.86 -0.21 119.26 126.75 1x2l h ALA 20 Ca 0.34 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 1x2l h ALA 20 Cb -0.12 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.56 1x2l h ALA 20 CO -0.08 0.36 -0.05 1.49 0.00 0.00 0.00 179.25 180.98 1x2l h GLU 21 N 0.37 -0.13 -0.39 0.00 4.57 -1.86 -1.39 114.58 115.75 1x2l h GLU 21 Ca 0.08 0.01 0.08 0.00 -1.18 0.00 0.00 59.36 58.35 1x2l h GLU 21 Cb 0.29 0.03 -0.07 0.00 -0.16 0.00 0.00 28.75 28.84 1x2l h GLU 21 CO 0.01 0.35 -0.05 0.82 -1.18 0.00 0.00 179.01 178.96 1x2l h ILE 22 N -0.70 0.65 0.08 2.32 2.04 -1.01 0.23 117.51 121.14 1x2l h ILE 22 Ca -0.01 -0.02 0.01 0.00 1.00 0.00 0.00 64.86 65.85 1x2l h ILE 22 Cb 0.54 0.60 -0.02 0.00 -0.74 0.00 0.00 36.82 37.20 1x2l h ILE 22 CO 0.02 0.01 -0.17 0.00 0.00 0.00 0.00 178.15 178.01 1x2l h ALA 23 N 1.37 -0.28 0.41 1.87 0.00 -1.09 -0.95 119.26 120.60 1x2l h ALA 23 Ca 0.19 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 1x2l h ALA 23 Cb 0.28 0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 1x2l h ALA 23 CO -0.36 -0.69 -0.41 0.35 0.00 0.00 0.00 179.25 178.14 1x2l h PHE 24 N -0.33 -1.11 -0.44 0.00 3.57 -0.22 -0.27 116.94 118.15 1x2l h PHE 24 Ca 0.03 0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.63 1x2l h PHE 24 Cb 0.35 0.43 -0.09 0.00 2.79 0.00 0.00 35.95 39.43 1x2l h PHE 24 CO -0.18 -0.56 -0.19 1.96 -2.23 0.00 0.00 178.31 177.10 1x2l h GLN 25 N -0.84 -0.10 -0.47 1.11 1.08 -0.56 0.11 115.11 115.45 1x2l h GLN 25 Ca -0.04 0.01 -0.03 0.00 -1.45 0.00 0.00 58.65 57.14 1x2l h GLN 25 Cb 0.74 0.02 -0.02 0.00 -0.05 0.00 0.00 27.48 28.18 1x2l h GLN 25 CO -0.06 -0.07 0.17 0.28 -0.95 0.00 0.00 178.83 178.20 1x2l h VAL 26 N -0.10 1.22 -0.82 -0.54 2.07 -1.05 -0.56 116.25 116.46 1x2l h VAL 26 Ca 0.21 -0.69 0.06 0.00 0.82 0.00 0.00 66.70 67.11 1x2l h VAL 26 Cb 0.43 0.79 -0.05 0.00 -1.52 0.00 0.00 31.29 30.94 1x2l h VAL 26 CO -0.50 0.25 0.54 0.11 0.02 0.00 0.00 177.57 177.99 1x2l h LYS 27 N 0.61 0.88 0.41 1.57 1.57 0.09 -0.91 116.57 120.80 1x2l h LYS 27 Ca 0.15 -0.05 -0.02 0.00 -1.87 0.00 0.00 60.65 58.86 1x2l h LYS 27 Cb 0.23 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.34 1x2l h LYS 27 CO -0.01 0.58 -0.20 0.93 -0.57 0.00 0.00 179.45 180.18 1x2l h GLU 28 N 0.90 -0.54 -0.63 3.15 4.39 -0.32 -2.73 114.58 118.80 1x2l h GLU 28 Ca 0.35 0.04 -0.01 0.00 0.34 0.00 0.00 59.36 60.08 1x2l h GLU 28 Cb 0.23 0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 28.97 1x2l h GLU 28 CO -0.13 -0.29 0.35 1.96 -1.16 0.00 0.00 179.01 179.75 1x2l h GLN 29 N -0.69 0.88 -0.22 2.33 1.08 -0.56 0.73 115.11 118.66 1x2l h GLN 29 Ca -0.06 -0.10 -0.03 0.00 -1.45 0.00 0.00 58.65 57.02 1x2l h GLN 29 Cb 0.50 -0.17 -0.01 0.00 -0.05 0.00 0.00 27.48 27.74 1x2l h GLN 29 CO 0.09 0.66 0.02 -0.07 -0.95 0.00 0.00 178.83 178.58 1x2l h LEU 30 N 0.86 0.37 -0.76 1.46 3.38 -1.27 -2.55 115.31 116.81 1x2l h LEU 30 Ca 0.22 -0.28 0.13 0.00 0.09 0.00 0.00 57.88 58.04 1x2l h LEU 30 Cb 0.03 -0.10 -0.09 0.00 0.09 0.00 0.00 40.66 40.59 1x2l h LEU 30 CO -0.04 0.55 0.34 -0.07 0.09 0.00 0.00 178.44 179.32 1x2l h LEU 31 N 0.17 0.38 -0.77 1.67 3.38 -1.14 0.25 115.31 119.25 1x2l h LEU 31 Ca 0.07 0.09 0.16 0.00 0.09 0.00 0.00 57.88 58.28 1x2l h LEU 31 Cb 0.35 0.04 -0.10 0.00 0.09 0.00 0.00 40.66 41.04 1x2l h LEU 31 CO 0.01 0.18 0.29 0.50 0.09 0.00 0.00 178.44 179.50 1x2l h LYS 32 N 0.53 0.39 -0.26 1.13 3.64 -0.44 -2.51 116.57 119.05 1x2l h LYS 32 Ca 0.40 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.76 1x2l h LYS 32 Cb 0.55 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.28 1x2l h LYS 32 CO -0.35 0.26 0.00 0.72 -2.27 0.00 0.00 179.45 177.80 1x2l n HIS 33 N -5.04 0.34 -3.52 1.91 8.25 -1.02 -5.01 115.22 111.13 1x2l n HIS 33 Ca 0.15 -0.47 -0.19 0.00 -0.26 0.00 0.00 57.72 56.95 1x2l n HIS 33 Cb 0.46 -0.03 0.01 0.00 1.12 0.00 0.00 29.99 31.54 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 0.30 -5.87 -4.63 0.41 3.02 -0.28 -4.99 115.26 103.21 1x2l n ASN 34 Ca 0.09 -0.55 -0.29 0.00 -0.03 0.00 0.00 54.58 53.79 1x2l n ASN 34 Cb 0.38 -2.83 -0.09 0.00 -0.61 0.00 0.00 39.78 36.63 1x2l n ASN 34 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1x2l s ILE 35 N -2.79 3.64 -0.06 2.41 1.01 0.73 -4.99 121.20 121.15 1x2l s ILE 35 Ca 0.06 -1.22 -0.03 0.00 0.00 0.00 0.00 60.65 59.46 1x2l s ILE 35 Cb -0.01 -2.74 -0.04 0.00 0.01 0.00 0.00 42.46 39.68 1x2l s ILE 35 CO 0.85 0.06 0.08 -0.83 0.00 0.00 0.00 174.94 175.10 1x2l s GLY 36 N -2.41 2.02 0.48 6.18 0.00 -1.26 -4.50 107.32 107.84 1x2l s GLY 36 Ca 0.24 -0.77 0.16 0.00 0.00 0.00 0.00 44.72 44.35 1x2l s GLY 36 CO 0.16 -0.58 2.05 1.46 0.00 0.00 0.00 173.10 176.20 1x2l h GLN 37 N 4.68 0.19 0.61 2.90 4.20 -1.98 -2.48 115.11 123.22 1x2l h GLN 37 Ca -0.51 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.16 1x2l h GLN 37 Cb 1.20 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.92 1x2l h GLN 37 CO 0.59 0.12 -0.48 -0.09 -0.67 0.00 0.00 178.83 178.30 1x2l h ARG 38 N 0.19 -1.02 -0.31 1.46 2.43 -1.95 -0.52 114.38 114.66 1x2l h ARG 38 Ca 0.16 0.07 0.02 0.00 -0.81 0.00 0.00 59.98 59.41 1x2l h ARG 38 Cb 0.38 0.23 -0.02 0.00 -0.42 0.00 0.00 29.97 30.14 1x2l h ARG 38 CO -0.03 -0.68 0.17 0.28 -1.51 0.00 0.00 179.97 178.21 1x2l h VAL 39 N -1.06 1.02 -0.45 0.20 2.07 -1.89 0.12 116.25 116.26 1x2l h VAL 39 Ca -0.08 -0.12 0.06 0.00 0.82 0.00 0.00 66.70 67.38 1x2l h VAL 39 Cb 0.89 0.63 -0.05 0.00 -1.52 0.00 0.00 31.29 31.23 1x2l h VAL 39 CO 0.01 0.06 0.14 0.15 0.02 0.00 0.00 177.57 177.95 1x2l h PHE 40 N 0.35 0.25 -0.10 1.57 3.57 -1.36 -0.08 116.94 121.14 1x2l h PHE 40 Ca 0.13 0.02 -0.15 0.00 3.53 0.00 0.00 57.97 61.50 1x2l h PHE 40 Cb 0.02 -0.04 -0.01 0.00 2.79 0.00 0.00 35.95 38.70 1x2l h PHE 40 CO -0.08 0.08 -0.57 0.78 -2.23 0.00 0.00 178.31 176.28 1x2l h GLY 41 N 0.30 0.36 1.73 2.40 0.00 -0.77 -0.32 103.07 106.77 1x2l h GLY 41 Ca 0.21 -0.43 -0.12 0.00 0.00 0.00 0.00 47.33 46.99 1x2l h GLY 41 CO -0.23 0.38 -0.46 0.84 0.00 0.00 0.00 176.54 177.06 1x2l h HIS 42 N 0.25 0.35 0.00 5.60 -0.00 -0.13 0.54 115.15 121.76 1x2l h HIS 42 Ca -0.00 -0.11 0.00 0.00 -0.00 0.00 0.00 60.37 60.26 1x2l h HIS 42 Cb 1.08 -0.07 0.00 0.00 -0.00 0.00 0.00 27.41 28.42 1x2l h HIS 42 CO 0.03 0.71 0.00 0.66 -0.00 0.00 0.00 177.93 179.32 1x2l n TYR 43 N -3.98 0.00 -0.36 5.26 4.02 -0.10 -3.65 117.16 118.34 1x2l n TYR 43 Ca -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 57.90 57.86 1x2l n TYR 43 Cb 0.52 -0.02 0.11 0.00 -0.02 0.00 0.00 39.34 39.93 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 1.22 0.03 -0.72 2.07 -1.26 -3.20 116.25 114.38 1x2l h VAL 44 Ca 0.00 -0.44 -0.34 0.00 0.82 0.00 0.00 66.70 66.74 1x2l h VAL 44 Cb 0.00 -0.17 -0.04 0.00 -1.52 0.00 0.00 31.29 29.56 1x2l h VAL 44 CO 0.00 0.23 -1.91 0.18 0.02 0.00 0.00 177.57 176.10 1x2l n LEU 45 N -4.43 2.18 0.00 2.57 4.77 -1.14 -4.83 117.00 116.11 1x2l n LEU 45 Ca 0.12 0.29 0.00 0.00 -0.03 0.00 0.00 56.01 56.39 1x2l n LEU 45 Cb 0.04 -0.95 0.00 0.00 -2.33 0.00 0.00 43.42 40.18 1x2l n LEU 45 CO 0.36 0.55 0.00 0.61 -1.33 0.00 0.00 177.39 177.58 1x2l n GLY 46 N 1.60 0.70 3.67 -0.72 0.00 0.17 -4.84 105.19 105.76 1x2l n GLY 46 Ca -0.40 -0.50 -0.24 0.00 0.00 0.00 0.00 46.02 44.88 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 3.08 0.80 0.99 1.43 0.08 -4.93 118.68 120.13 1x2l s LEU 47 Ca 0.00 -0.91 -0.13 0.00 -1.03 0.00 0.00 54.13 52.06 1x2l s LEU 47 Cb 0.00 -1.49 0.08 0.00 0.03 0.00 0.00 46.19 44.81 1x2l s LEU 47 CO 0.00 -0.26 1.18 -0.44 0.23 0.00 0.00 176.35 177.06 1x2l s SER 48 N -3.76 3.75 0.40 2.29 0.01 -1.26 -3.54 113.70 111.58 1x2l s SER 48 Ca 0.36 2.27 0.10 0.00 1.31 0.00 0.00 55.95 59.99 1x2l s SER 48 Cb -0.01 -2.58 0.90 0.00 0.21 0.00 0.00 66.02 64.55 1x2l s SER 48 CO 0.21 -2.56 1.97 0.06 0.41 0.00 0.00 173.24 173.33 1x2l h GLN 49 N -0.92 0.54 0.65 12.44 3.07 -1.92 -2.30 115.11 126.67 1x2l h GLN 49 Ca -0.46 -0.03 -0.03 0.00 0.09 0.00 0.00 58.65 58.22 1x2l h GLN 49 Cb 1.28 -0.12 0.01 0.00 0.08 0.00 0.00 27.48 28.73 1x2l h GLN 49 CO 0.47 0.36 -0.31 0.78 0.09 0.00 0.00 178.83 180.22 1x2l h GLY 50 N 0.56 -0.91 -0.20 0.06 0.00 -1.98 -3.28 103.07 97.33 1x2l h GLY 50 Ca 0.29 0.34 0.02 0.00 0.00 0.00 0.00 47.33 47.98 1x2l h GLY 50 CO -0.09 -0.33 -0.18 1.76 0.00 0.00 0.00 176.54 177.70 1x2l h SER 51 N -1.03 -0.64 -0.92 0.19 0.02 -1.77 -1.34 113.55 108.05 1x2l h SER 51 Ca -0.09 0.09 0.07 0.00 -0.84 0.00 0.00 61.79 61.02 1x2l h SER 51 Cb 0.67 0.27 -0.06 0.00 0.14 0.00 0.00 62.40 63.41 1x2l h SER 51 CO 0.15 -0.11 0.60 -0.37 -1.14 0.00 0.00 176.83 175.95 1x2l h VAL 52 N -0.09 1.05 -0.79 2.27 -1.51 -1.69 -1.14 116.25 114.36 1x2l h VAL 52 Ca 0.03 -0.35 -0.02 0.00 -1.23 0.00 0.00 66.70 65.13 1x2l h VAL 52 Cb 0.17 -0.07 -0.04 0.00 -2.13 0.00 0.00 31.29 29.22 1x2l h VAL 52 CO -0.23 0.19 0.43 0.28 -1.23 0.00 0.00 177.57 177.01 1x2l h SER 53 N 1.03 0.99 -0.54 4.19 0.02 -1.39 0.64 113.55 118.50 1x2l h SER 53 Ca 0.40 -0.10 0.06 0.00 -0.84 0.00 0.00 61.79 61.32 1x2l h SER 53 Cb 0.23 -0.25 -0.06 0.00 0.14 0.00 0.00 62.40 62.47 1x2l h SER 53 CO -0.16 0.80 0.24 -0.08 -1.14 0.00 0.00 176.83 176.49 1x2l h GLU 54 N 1.10 0.44 -0.44 3.45 4.81 -0.18 0.18 114.58 123.94 1x2l h GLU 54 Ca 0.28 -0.03 0.04 0.00 -0.13 0.00 0.00 59.36 59.52 1x2l h GLU 54 Cb 0.03 -0.10 -0.04 0.00 0.63 0.00 0.00 28.75 29.28 1x2l h GLU 54 CO -0.04 0.29 0.21 0.82 -0.73 0.00 0.00 179.01 179.56 1x2l h ILE 55 N 0.45 0.96 -0.03 2.32 2.04 -0.13 -2.25 117.51 120.87 1x2l h ILE 55 Ca 0.25 -0.15 -0.15 0.00 1.00 0.00 0.00 64.86 65.81 1x2l h ILE 55 Cb 0.23 0.49 -0.01 0.00 -0.74 0.00 0.00 36.82 36.79 1x2l h ILE 55 CO -0.22 0.08 -0.68 -0.07 0.00 0.00 0.00 178.15 177.26 1x2l h LEU 56 N 0.42 0.17 -0.15 1.44 3.38 -0.47 -2.25 115.31 117.87 1x2l h LEU 56 Ca 0.19 -0.11 -0.03 0.00 0.09 0.00 0.00 57.88 58.02 1x2l h LEU 56 Cb 0.11 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 40.80 1x2l h LEU 56 CO -0.14 0.80 -0.02 0.00 0.09 0.00 0.00 178.44 179.17 1x2l h ALA 57 N 1.20 0.20 -2.50 1.53 0.00 -0.38 -3.39 119.26 115.92 1x2l h ALA 57 Ca -0.01 -0.22 -0.59 0.00 0.00 0.00 0.00 54.91 54.09 1x2l h ALA 57 Cb 1.21 -0.05 -0.39 0.00 0.00 0.00 0.00 17.79 18.56 1x2l h ALA 57 CO 0.10 -0.07 -0.90 1.03 0.00 0.00 0.00 179.25 179.41 1x2l s ARG 58 N -4.84 0.95 -0.47 0.00 0.52 -0.87 -5.08 118.95 109.16 1x2l s ARG 58 Ca -0.14 -2.01 -0.27 0.00 -0.52 0.00 0.00 55.73 52.80 1x2l s ARG 58 Cb 0.06 -1.58 -0.05 0.00 0.52 0.00 0.00 34.95 33.90 1x2l s ARG 58 CO 0.72 -1.33 2.16 -1.25 0.02 0.00 0.00 175.30 175.62 1x2l s PRO 59 N 0.21 2.53 0.81 3.54 0.04 -0.85 -4.76 135.00 136.53 1x2l s PRO 59 Ca 0.28 1.28 -0.12 0.00 0.04 0.00 0.00 61.00 62.47 1x2l s PRO 59 Cb -0.05 -4.45 0.08 0.00 0.04 0.00 0.00 34.50 30.12 1x2l s PRO 59 CO -0.14 -2.80 1.16 0.15 0.04 0.00 0.00 177.00 175.42 1x2l s LYS 60 N 7.35 1.74 0.52 4.56 1.02 -1.26 -4.70 119.74 128.96 1x2l s LYS 60 Ca 0.87 1.57 -0.18 0.00 0.02 0.00 0.00 55.97 58.25 1x2l s LYS 60 Cb -0.19 -1.81 -0.07 0.00 -0.52 0.00 0.00 37.83 35.25 1x2l s LYS 60 CO 0.27 -2.10 1.03 -1.25 -0.92 0.00 0.00 175.35 172.37 1x2l s PRO 61 N -4.36 3.71 0.27 -1.68 0.04 -1.26 -4.73 135.00 126.99 1x2l s PRO 61 Ca 0.69 1.24 0.01 0.00 0.04 0.00 0.00 61.00 62.98 1x2l s PRO 61 Cb -0.24 -2.09 0.59 0.00 0.04 0.00 0.00 34.50 32.80 1x2l s PRO 61 CO 0.52 -0.49 1.76 2.35 0.04 0.00 0.00 177.00 181.18 1x2l h TRP 62 N 1.18 0.84 0.00 0.56 2.91 -1.95 0.15 115.95 119.63 1x2l h TRP 62 Ca -0.48 0.03 -0.02 0.00 1.13 0.00 0.00 58.89 59.55 1x2l h TRP 62 Cb 1.21 -0.24 -0.00 0.00 -0.51 0.00 0.00 29.16 29.62 1x2l h TRP 62 CO 0.59 0.19 -0.08 0.07 -1.03 0.00 0.00 178.44 178.17 1x2l h ARG 63 N 0.65 0.00 0.00 2.65 -0.00 -1.93 -1.60 114.38 114.15 1x2l h ARG 63 Ca 0.50 0.00 -0.09 0.00 -0.00 0.00 0.00 59.98 60.39 1x2l h ARG 63 Cb 0.73 0.00 -0.01 0.00 -0.00 0.00 0.00 29.97 30.69 1x2l h ARG 63 CO -0.38 0.08 -0.41 0.87 -0.00 0.00 0.00 179.97 180.14 1x2l h LYS 64 N 0.00 0.00 -6.39 0.08 1.79 -1.33 -3.47 116.57 107.25 1x2l h LYS 64 Ca -0.00 0.00 -0.53 0.00 -2.18 0.00 0.00 60.65 57.94 1x2l h LYS 64 Cb 0.33 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.96 1x2l h LYS 64 CO 0.01 0.41 -0.19 -0.51 -1.08 0.00 0.00 179.45 178.08 1x2l s LEU 65 N -6.89 4.13 0.00 2.94 1.43 -0.60 -5.05 118.68 114.64 1x2l s LEU 65 Ca 0.01 0.68 -0.03 0.00 -1.03 0.00 0.00 54.13 53.76 1x2l s LEU 65 Cb 0.10 -3.46 0.16 0.00 0.03 0.00 0.00 46.19 43.02 1x2l s LEU 65 CO 0.70 -0.12 1.08 1.07 0.23 0.00 0.00 176.35 179.31 1x2l n THR 66 N -0.63 0.00 -0.27 5.49 5.66 -1.26 -4.85 114.28 118.42 1x2l n THR 66 Ca -0.02 -1.51 -0.02 0.00 -3.05 0.00 0.00 64.05 59.44 1x2l n THR 66 Cb 0.53 -0.98 0.09 0.00 -1.55 0.00 0.00 70.33 68.42 1x2l n THR 66 CO 0.00 0.00 0.00 -0.37 -3.05 0.00 0.00 175.07 171.65 1x2l h VAL 67 N -0.81 1.10 0.00 1.08 -1.51 -1.98 0.10 116.25 114.23 1x2l h VAL 67 Ca -0.36 -0.32 0.00 0.00 -1.23 0.00 0.00 66.70 64.80 1x2l h VAL 67 Cb 1.25 0.09 0.00 0.00 -2.13 0.00 0.00 31.29 30.50 1x2l h VAL 67 CO 0.36 0.17 0.00 0.29 -1.23 0.00 0.00 177.57 177.16 1x2l n LYS 68 N -4.63 0.20 0.11 5.19 5.02 -1.26 -0.91 118.16 121.88 1x2l n LYS 68 Ca 0.09 0.44 -0.19 0.00 -2.02 0.00 0.00 58.31 56.62 1x2l n LYS 68 Cb 0.10 -1.89 -0.13 0.00 -0.02 0.00 0.00 35.03 33.09 1x2l n LYS 68 CO 0.00 0.00 0.00 0.78 -0.52 0.00 0.00 177.40 177.66 1x2l h GLY 69 N 2.21 0.50 2.00 0.72 0.00 -1.26 -3.35 103.07 103.89 1x2l h GLY 69 Ca 0.00 -1.15 -0.12 0.00 0.00 0.00 0.00 47.33 46.06 1x2l h GLY 69 CO 0.00 1.01 -0.59 0.50 0.00 0.00 0.00 176.54 177.46 1x2l h LYS 70 N 0.17 0.00 -0.55 4.80 1.57 0.03 -3.37 116.57 119.21 1x2l h LYS 70 Ca -0.17 0.00 0.06 0.00 -1.87 0.00 0.00 60.65 58.67 1x2l h LYS 70 Cb 1.94 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 34.16 1x2l h LYS 70 CO 0.22 0.59 -0.51 0.93 -0.57 0.00 0.00 179.45 180.11 1x2l h GLU 71 N 0.00 -0.23 -0.39 3.15 5.08 -1.17 0.92 114.58 121.95 1x2l h GLU 71 Ca -0.01 0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.36 1x2l h GLU 71 Cb 1.45 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 30.73 1x2l h GLU 71 CO 0.08 -0.15 0.19 -1.00 -1.00 0.00 0.00 179.01 177.13 1x2l h PRO 72 N -0.24 0.56 -0.40 2.33 0.13 -1.80 -1.48 132.00 131.11 1x2l h PRO 72 Ca 0.09 -0.08 -0.05 0.00 -0.87 0.00 0.00 66.00 65.09 1x2l h PRO 72 Cb 0.48 -0.10 -0.02 0.00 0.13 0.00 0.00 31.00 31.49 1x2l h PRO 72 CO -0.65 0.49 0.03 0.74 -0.23 0.00 0.00 178.00 178.38 1x2l h PHE 73 N 0.49 0.64 0.66 1.56 0.04 -1.51 0.21 116.94 119.03 1x2l h PHE 73 Ca 0.13 -0.06 -0.03 0.00 2.80 0.00 0.00 57.97 60.81 1x2l h PHE 73 Cb 0.11 -0.18 0.00 0.00 2.20 0.00 0.00 35.95 38.08 1x2l h PHE 73 CO -0.01 0.60 -0.36 0.82 -0.60 0.00 0.00 178.31 178.75 1x2l h ILE 74 N 0.59 0.27 -0.80 -0.55 2.04 -0.59 0.97 117.51 119.44 1x2l h ILE 74 Ca 0.13 0.00 0.13 0.00 1.00 0.00 0.00 64.86 66.12 1x2l h ILE 74 Cb 0.33 0.27 -0.09 0.00 -0.74 0.00 0.00 36.82 36.60 1x2l h ILE 74 CO 0.01 0.00 0.40 0.11 0.00 0.00 0.00 178.15 178.67 1x2l h LYS 75 N -0.94 0.58 0.02 2.37 1.57 -0.68 -0.49 116.57 119.00 1x2l h LYS 75 Ca -0.09 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.66 1x2l h LYS 75 Cb 0.74 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.92 1x2l h LYS 75 CO 0.12 0.39 -0.01 0.52 -0.57 0.00 0.00 179.45 179.89 1x2l h MET 76 N 0.60 -0.03 -0.84 3.15 2.86 -0.50 -1.25 114.93 118.93 1x2l h MET 76 Ca 0.42 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 58.06 1x2l h MET 76 Cb 0.56 0.01 -0.04 0.00 0.06 0.00 0.00 31.60 32.18 1x2l h MET 76 CO -0.34 0.31 0.52 -0.22 1.06 0.00 0.00 176.91 178.25 1x2l h LYS 77 N -0.36 1.13 0.00 1.72 3.64 -0.11 -1.66 116.57 120.92 1x2l h LYS 77 Ca -0.00 -0.09 -0.11 0.00 -1.27 0.00 0.00 60.65 59.17 1x2l h LYS 77 Cb 0.35 -0.24 -0.02 0.00 -0.41 0.00 0.00 32.23 31.91 1x2l h LYS 77 CO 0.00 0.78 -0.52 1.96 -2.27 0.00 0.00 179.45 179.40 1x2l h GLN 78 N 1.15 0.00 -0.05 1.90 4.20 -1.15 -2.65 115.11 118.51 1x2l h GLN 78 Ca 0.30 0.00 0.02 0.00 0.06 0.00 0.00 58.65 59.04 1x2l h GLN 78 Cb -0.07 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.68 1x2l h GLN 78 CO -0.06 0.52 -0.08 0.35 -0.67 0.00 0.00 178.83 178.89 1x2l h PHE 79 N 0.00 -0.20 0.00 2.96 3.04 -0.81 -3.03 116.94 118.90 1x2l h PHE 79 Ca -0.01 0.01 -0.00 0.00 3.98 0.00 0.00 57.97 61.95 1x2l h PHE 79 Cb 1.19 0.10 -0.00 0.00 2.56 0.00 0.00 35.95 39.80 1x2l h PHE 79 CO 0.00 -0.13 -0.00 -0.07 -2.02 0.00 0.00 178.31 176.09 1x2l h LEU 80 N -0.12 0.00 -1.53 0.59 3.38 -0.96 -2.14 115.31 114.54 1x2l h LEU 80 Ca 0.05 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 1x2l h LEU 80 Cb 0.18 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.92 1x2l h LEU 80 CO -0.12 0.00 0.12 0.28 0.09 0.00 0.00 178.44 178.81 1x2l h SER 81 N 0.00 0.39 -3.32 -0.43 0.02 -1.38 -3.41 113.55 105.42 1x2l h SER 81 Ca -0.00 -0.03 -0.58 0.00 -0.84 0.00 0.00 61.79 60.34 1x2l h SER 81 Cb 0.20 -0.10 -0.40 0.00 0.14 0.00 0.00 62.40 62.25 1x2l h SER 81 CO 0.00 0.36 -0.76 -0.62 -1.14 0.00 0.00 176.83 174.67 1x2l s ASP 82 N -6.77 3.75 0.54 3.07 2.15 -0.80 -5.00 116.67 113.62 1x2l s ASP 82 Ca -0.07 -1.36 0.27 0.00 0.43 0.00 0.00 52.55 51.82 1x2l s ASP 82 Cb 0.17 -0.91 1.44 0.00 -0.30 0.00 0.00 42.92 43.32 1x2l s ASP 82 CO 0.73 -0.35 1.96 -0.08 -0.17 0.00 0.00 175.17 177.27 1x2l h GLU 83 N 8.07 0.00 -0.29 4.34 4.57 -1.80 -0.41 114.58 129.07 1x2l h GLU 83 Ca -0.15 0.00 0.08 0.00 -1.18 0.00 0.00 59.36 58.12 1x2l h GLU 83 Cb 1.05 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.63 1x2l h GLU 83 CO 0.43 0.00 0.30 1.96 -1.18 0.00 0.00 179.01 180.52 1x2l h GLN 84 N 0.00 0.00 0.04 1.92 1.08 -1.94 -1.65 115.11 114.55 1x2l h GLN 84 Ca 0.28 0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.48 1x2l h GLN 84 Cb 1.17 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.60 1x2l h GLN 84 CO -0.00 0.00 -0.02 -0.91 -0.95 0.00 0.00 178.83 176.95 1x2l h ASN 85 N 0.00 -0.05 -0.52 1.46 2.35 -1.34 0.31 115.58 117.79 1x2l h ASN 85 Ca 0.14 -0.29 -0.05 0.00 -0.55 0.00 0.00 56.30 55.55 1x2l h ASN 85 Cb 0.74 0.01 -0.03 0.00 0.05 0.00 0.00 38.32 39.10 1x2l h ASN 85 CO -0.00 0.26 0.17 1.62 -1.65 0.00 0.00 177.43 177.83 1x2l h VAL 86 N -0.36 1.22 -0.30 2.81 3.04 -1.48 -0.42 116.25 120.77 1x2l h VAL 86 Ca -0.01 -0.78 -0.06 0.00 -1.01 0.00 0.00 66.70 64.85 1x2l h VAL 86 Cb 0.33 0.61 -0.02 0.00 -2.01 0.00 0.00 31.29 30.20 1x2l h VAL 86 CO 0.01 0.30 -0.06 -0.07 -1.01 0.00 0.00 177.57 176.73 1x2l h LEU 87 N 0.84 0.45 -0.30 3.16 3.38 -1.23 -1.86 115.31 119.74 1x2l h LEU 87 Ca 0.19 -0.10 -0.19 0.00 0.09 0.00 0.00 57.88 57.87 1x2l h LEU 87 Cb 0.26 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 1x2l h LEU 87 CO -0.01 0.56 -0.86 0.00 0.09 0.00 0.00 178.44 178.22 1x2l h ALA 88 N 1.49 0.54 0.00 1.53 0.00 -0.24 -3.12 119.26 119.46 1x2l h ALA 88 Ca 0.09 -0.72 -0.07 0.00 0.00 0.00 0.00 54.91 54.21 1x2l h ALA 88 Cb 0.39 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1x2l h ALA 88 CO 0.02 0.92 -0.32 -0.07 0.00 0.00 0.00 179.25 179.80 1x2l h LEU 89 N 0.10 0.00 0.20 0.00 -0.00 -0.55 -2.52 115.31 112.53 1x2l h LEU 89 Ca -0.04 0.00 0.01 0.00 -0.00 0.00 0.00 57.88 57.85 1x2l h LEU 89 Cb 1.49 0.00 -0.02 0.00 -0.00 0.00 0.00 40.66 42.13 1x2l h LEU 89 CO 0.13 0.32 -0.23 0.03 -0.00 0.00 0.00 178.44 178.69 1x2l h ARG 90 N 0.00 -0.46 -0.91 1.13 3.08 -1.29 -0.85 114.38 115.08 1x2l h ARG 90 Ca -0.00 0.03 0.17 0.00 0.07 0.00 0.00 59.98 60.25 1x2l h ARG 90 Cb 0.66 0.10 -0.07 0.00 0.08 0.00 0.00 29.97 30.74 1x2l h ARG 90 CO 0.04 -0.31 0.59 1.15 -1.07 0.00 0.00 179.97 180.37 1x2l h THR 91 N -0.48 0.75 -0.12 2.04 2.02 -1.52 0.35 112.91 115.96 1x2l h THR 91 Ca 0.01 -0.20 -0.21 0.00 0.77 0.00 0.00 66.41 66.77 1x2l h THR 91 Cb 0.46 0.12 0.01 0.00 -1.74 0.00 0.00 68.15 66.99 1x2l h THR 91 CO -0.08 0.11 -0.79 0.40 0.37 0.00 0.00 175.52 175.53 1x2l h ILE 92 N 0.59 1.31 -0.18 3.11 2.04 -1.33 -2.76 117.51 120.28 1x2l h ILE 92 Ca 0.47 -2.06 -0.01 0.00 1.00 0.00 0.00 64.86 64.26 1x2l h ILE 92 Cb 0.92 2.06 -0.01 0.00 -0.74 0.00 0.00 36.82 39.05 1x2l h ILE 92 CO -0.22 0.64 0.06 -0.61 0.00 0.00 0.00 178.15 178.02 1x2l h GLN 93 N 0.44 0.28 -0.38 2.37 5.75 0.45 -2.27 115.11 121.75 1x2l h GLN 93 Ca -0.05 -0.06 0.01 0.00 -0.15 0.00 0.00 58.65 58.40 1x2l h GLN 93 Cb 1.40 -0.04 -0.02 0.00 1.07 0.00 0.00 27.48 29.89 1x2l h GLN 93 CO 0.15 0.38 0.25 -0.24 -2.65 0.00 0.00 178.83 176.72 1x2l h VAL 94 N 0.13 1.08 -0.01 2.39 3.04 -1.11 -1.63 116.25 120.14 1x2l h VAL 94 Ca 0.06 -0.17 0.00 0.00 -1.01 0.00 0.00 66.70 65.58 1x2l h VAL 94 Cb 0.21 0.55 0.00 0.00 -2.01 0.00 0.00 31.29 30.04 1x2l h VAL 94 CO -0.00 0.09 0.00 0.54 -1.01 0.00 0.00 177.57 177.19 1x2l n ARG 95 N -4.48 1.03 -1.71 4.17 1.74 -0.90 -4.89 116.66 111.62 1x2l n ARG 95 Ca 0.03 -0.05 -0.43 0.00 -0.77 0.00 0.00 57.85 56.63 1x2l n ARG 95 Cb 0.09 -1.07 -0.03 0.00 -1.02 0.00 0.00 32.46 30.43 1x2l n ARG 95 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1x2l n SER 96 N -0.51 3.68 -0.03 0.55 2.88 -0.61 -4.77 113.62 114.80 1x2l n SER 96 Ca 0.03 1.09 0.00 0.00 -1.33 0.00 0.00 58.87 58.66 1x2l n SER 96 Cb 0.02 -1.54 0.00 0.00 -0.75 0.00 0.00 64.21 61.95 1x2l n SER 96 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x2l n GLY 97 N 3.29 -1.67 3.63 0.46 0.00 -1.26 -4.83 105.19 104.81 1x2l n GLY 97 Ca 0.14 -1.34 -0.29 0.00 0.00 0.00 0.00 46.02 44.53 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 0.00 -0.51 -0.09 1.61 0.04 -1.26 -5.04 135.00 129.75 1x2l s PRO 98 Ca 0.00 0.18 -0.02 0.00 0.04 0.00 0.00 61.00 61.19 1x2l s PRO 98 Cb 0.00 -1.66 -0.01 0.00 0.04 0.00 0.00 34.50 32.88 1x2l s PRO 98 CO 0.00 -3.29 -0.04 0.77 0.04 0.00 0.00 177.00 174.48 1x2l h SER 99 N -2.28 0.00 -4.02 6.66 0.02 -1.93 -3.50 113.55 108.50 1x2l h SER 99 Ca -0.50 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.46 1x2l h SER 99 Cb 1.31 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.85 1x2l h SER 99 CO 0.45 0.49 -0.60 -0.24 -1.14 0.00 0.00 176.83 175.79 1x2l n SER 100 N -4.35 -6.16 0.00 3.07 2.88 -1.26 -5.22 113.62 102.59 1x2l n SER 100 Ca -0.02 1.08 0.00 0.00 -1.33 0.00 0.00 58.87 58.60 1x2l n SER 100 Cb 0.06 -3.48 0.00 0.00 -0.75 0.00 0.00 64.21 60.04 1x2l n SER 100 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42