#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 -0.09 -4.70 1.61 2.88 -1.26 -5.11 113.62 106.95 1x2l n SER 2 Ca 0.00 0.07 -0.39 0.00 -1.33 0.00 0.00 58.87 57.22 1x2l n SER 2 Cb 0.00 0.16 0.04 0.00 -0.75 0.00 0.00 64.21 63.66 1x2l n SER 2 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1x2l n SER 3 N -2.62 2.14 -1.26 -3.46 7.64 -1.26 -4.85 113.62 109.96 1x2l n SER 3 Ca 0.00 0.96 0.00 0.00 1.01 0.00 0.00 58.87 60.84 1x2l n SER 3 Cb 0.00 -1.51 0.00 0.00 -1.01 0.00 0.00 64.21 61.69 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 0.91 1.50 3.54 0.23 0.00 -1.26 -4.86 105.19 105.25 1x2l n GLY 4 Ca 0.11 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.87 1x2l n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1x2l n SER 5 N 1.05 1.08 -3.12 1.61 2.88 -1.26 -4.80 113.62 111.06 1x2l n SER 5 Ca 0.00 -0.77 0.03 0.00 -1.33 0.00 0.00 58.87 56.80 1x2l n SER 5 Cb 0.33 -1.31 -0.00 0.00 -0.75 0.00 0.00 64.21 62.48 1x2l n SER 5 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1x2l s SER 6 N 8.89 -1.24 -0.19 -3.46 0.01 -1.26 -5.16 113.70 111.29 1x2l s SER 6 Ca 1.09 -0.21 -0.31 0.00 1.31 0.00 0.00 55.95 57.83 1x2l s SER 6 Cb -0.46 1.68 0.15 0.00 0.21 0.00 0.00 66.02 67.59 1x2l s SER 6 CO 0.29 -0.18 1.12 -0.83 0.41 0.00 0.00 173.24 174.05 1x2l s GLY 7 N 2.40 -0.19 -0.28 3.44 0.00 -1.26 -5.15 107.32 106.28 1x2l s GLY 7 Ca 0.15 2.10 -0.04 0.00 0.00 0.00 0.00 44.72 46.94 1x2l s GLY 7 CO -0.18 0.92 0.15 0.00 0.00 0.00 0.00 173.10 173.99 1x2l s ALA 8 N -1.46 0.46 -0.12 3.20 0.00 -1.26 -5.10 121.76 117.48 1x2l s ALA 8 Ca 0.04 -0.95 0.03 0.00 0.00 0.00 0.00 51.96 51.07 1x2l s ALA 8 Cb -0.01 -1.43 0.01 0.00 0.00 0.00 0.00 23.12 21.69 1x2l s ALA 8 CO -0.03 -1.64 -0.20 0.20 0.00 0.00 0.00 175.76 174.09 1x2l s GLY 9 N 2.14 1.24 0.00 0.00 0.00 -1.26 -5.04 107.32 104.40 1x2l s GLY 9 Ca 0.09 -0.94 -0.04 0.00 0.00 0.00 0.00 44.72 43.83 1x2l s GLY 9 CO -0.35 -0.01 2.95 -1.55 0.00 0.00 0.00 173.10 174.15 1x2l n PRO 10 N 3.99 1.59 -2.08 2.90 -0.04 -1.26 -4.95 135.00 135.16 1x2l n PRO 10 Ca -0.20 -0.64 -0.42 0.00 -0.04 0.00 0.00 63.50 62.21 1x2l n PRO 10 Cb 0.52 -1.66 -0.03 0.00 -0.04 0.00 0.00 33.50 32.29 1x2l n PRO 10 CO 0.00 0.00 0.00 0.20 -0.04 0.00 0.00 175.50 175.66 1x2l s GLY 11 N 2.03 1.73 0.00 0.55 0.00 -1.26 -4.90 107.32 105.47 1x2l s GLY 11 Ca 0.43 1.08 0.00 0.00 0.00 0.00 0.00 44.72 46.23 1x2l s GLY 11 CO 0.00 2.65 0.44 0.00 0.00 0.00 0.00 173.10 176.19 1x2l n ALA 12 N 5.17 0.88 -3.86 3.20 0.00 -1.26 -5.09 120.51 119.55 1x2l n ALA 12 Ca 0.14 -0.44 -0.24 0.00 0.00 0.00 0.00 53.44 52.91 1x2l n ALA 12 Cb 0.42 0.00 -0.00 0.00 0.00 0.00 0.00 19.45 19.87 1x2l n ALA 12 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1x2l n GLU 13 N -0.01 0.83 -1.95 0.00 0.28 -1.26 -5.05 120.64 113.47 1x2l n GLU 13 Ca 0.00 -2.84 -0.42 0.00 -0.16 0.00 0.00 57.16 53.74 1x2l n GLU 13 Cb 0.46 0.33 -0.03 0.00 1.43 0.00 0.00 31.44 33.63 1x2l n GLU 13 CO 0.00 0.00 0.00 -2.00 -0.16 0.00 0.00 177.13 174.97 1x2l s GLU 14 N -3.84 3.11 0.46 3.44 2.12 -1.26 -4.97 118.70 117.75 1x2l s GLU 14 Ca 0.24 1.31 0.03 0.00 0.36 0.00 0.00 54.97 56.92 1x2l s GLU 14 Cb -0.02 -4.27 -0.04 0.00 0.26 0.00 0.00 34.13 30.06 1x2l s GLU 14 CO 0.15 -2.13 0.02 -1.83 -0.54 0.00 0.00 175.26 170.94 1x2l s GLU 15 N 6.13 2.06 -0.99 4.30 -1.05 -1.26 -5.07 118.70 122.81 1x2l s GLU 15 Ca 0.80 -2.26 -0.23 0.00 -0.15 0.00 0.00 54.97 53.13 1x2l s GLU 15 Cb -0.21 -1.40 0.05 0.00 -0.44 0.00 0.00 34.13 32.13 1x2l s GLU 15 CO 0.31 -0.27 1.41 -0.65 0.95 0.00 0.00 175.26 177.01 1x2l s GLN 16 N -3.81 3.56 0.41 -4.83 -1.52 -1.26 -4.98 119.66 107.22 1x2l s GLN 16 Ca 0.19 -1.10 -0.23 0.00 -1.95 0.00 0.00 55.36 52.26 1x2l s GLN 16 Cb 0.05 -5.23 -0.09 0.00 -0.22 0.00 0.00 33.01 27.51 1x2l s GLN 16 CO 0.10 -2.17 1.02 -0.51 -0.25 0.00 0.00 175.29 173.48 1x2l s LEU 17 N 4.86 4.09 -0.69 2.90 1.43 -1.26 -4.99 118.68 125.02 1x2l s LEU 17 Ca 0.44 1.95 -0.26 0.00 -1.03 0.00 0.00 54.13 55.23 1x2l s LEU 17 Cb -0.01 -4.27 0.04 0.00 0.03 0.00 0.00 46.19 41.98 1x2l s LEU 17 CO -0.08 -0.47 1.17 -1.81 0.23 0.00 0.00 176.35 175.39 1x2l s ASP 18 N -1.71 6.20 0.13 2.29 1.01 -1.26 -4.48 116.67 118.86 1x2l s ASP 18 Ca 0.59 -0.52 -0.19 0.00 0.71 0.00 0.00 52.55 53.14 1x2l s ASP 18 Cb -0.19 -2.52 -0.04 0.00 1.01 0.00 0.00 42.92 41.19 1x2l s ASP 18 CO 0.24 -1.67 1.78 0.71 0.21 0.00 0.00 175.17 176.44 1x2l h THR 19 N 6.03 1.03 0.00 -1.27 1.35 -1.92 -0.13 112.91 118.00 1x2l h THR 19 Ca -0.28 -0.10 -0.01 0.00 -0.55 0.00 0.00 66.41 65.47 1x2l h THR 19 Cb 1.06 0.70 -0.00 0.00 -1.73 0.00 0.00 68.15 68.18 1x2l h THR 19 CO 1.23 0.05 -0.03 0.00 -0.25 0.00 0.00 175.52 176.52 1x2l h ALA 20 N 1.11 1.36 0.00 6.62 0.00 -1.83 0.86 119.26 127.38 1x2l h ALA 20 Ca 0.10 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1x2l h ALA 20 Cb -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 1x2l h ALA 20 CO -0.05 0.04 -0.05 1.49 0.00 0.00 0.00 179.25 180.69 1x2l h GLU 21 N 0.00 0.00 -0.47 0.00 4.81 -1.80 -3.01 114.58 114.11 1x2l h GLU 21 Ca -0.00 0.00 0.10 0.00 -0.13 0.00 0.00 59.36 59.32 1x2l h GLU 21 Cb 0.11 0.00 -0.10 0.00 0.63 0.00 0.00 28.75 29.39 1x2l h GLU 21 CO 0.00 0.42 -0.21 0.82 -0.73 0.00 0.00 179.01 179.32 1x2l h ILE 22 N -1.00 0.37 -0.42 2.32 2.04 -0.66 0.22 117.51 120.38 1x2l h ILE 22 Ca -0.01 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.93 1x2l h ILE 22 Cb 0.45 0.37 -0.07 0.00 -0.74 0.00 0.00 36.82 36.82 1x2l h ILE 22 CO -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 178.15 178.11 1x2l h ALA 23 N 1.21 0.36 0.07 1.87 0.00 -0.98 0.16 119.26 121.93 1x2l h ALA 23 Ca 0.22 0.14 -0.00 0.00 0.00 0.00 0.00 54.91 55.26 1x2l h ALA 23 Cb 0.46 0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.49 1x2l h ALA 23 CO -0.54 -0.41 -0.03 0.35 0.00 0.00 0.00 179.25 178.62 1x2l h PHE 24 N 0.07 -0.08 -0.95 0.00 3.57 -1.08 -2.17 116.94 116.31 1x2l h PHE 24 Ca 0.21 -0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.71 1x2l h PHE 24 Cb 0.31 0.03 -0.05 0.00 2.79 0.00 0.00 35.95 39.03 1x2l h PHE 24 CO -0.30 0.08 0.62 1.96 -2.23 0.00 0.00 178.31 178.43 1x2l h GLN 25 N -0.23 1.26 -0.03 1.11 4.20 0.08 0.88 115.11 122.38 1x2l h GLN 25 Ca -0.01 -0.08 -0.00 0.00 0.06 0.00 0.00 58.65 58.62 1x2l h GLN 25 Cb 0.20 -0.28 -0.00 0.00 0.30 0.00 0.00 27.48 27.70 1x2l h GLN 25 CO 0.01 0.84 0.01 0.28 -0.67 0.00 0.00 178.83 179.31 1x2l h VAL 26 N 1.29 1.06 -0.03 -0.54 2.07 -0.74 -1.47 116.25 117.89 1x2l h VAL 26 Ca 0.35 -0.16 0.00 0.00 0.82 0.00 0.00 66.70 67.70 1x2l h VAL 26 Cb -0.13 1.12 -0.00 0.00 -1.52 0.00 0.00 31.29 30.76 1x2l h VAL 26 CO -0.07 0.05 0.02 0.11 0.02 0.00 0.00 177.57 177.70 1x2l h LYS 27 N -0.03 0.04 0.40 1.57 1.57 -0.52 -0.79 116.57 118.82 1x2l h LYS 27 Ca 0.01 -0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.77 1x2l h LYS 27 Cb 0.06 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.37 1x2l h LYS 27 CO -0.00 0.03 -0.19 0.93 -0.57 0.00 0.00 179.45 179.64 1x2l h GLU 28 N 0.04 -0.51 -0.99 3.15 4.39 -0.62 -3.15 114.58 116.89 1x2l h GLU 28 Ca 0.01 0.04 0.09 0.00 0.34 0.00 0.00 59.36 59.83 1x2l h GLU 28 Cb -0.00 0.12 -0.07 0.00 -0.10 0.00 0.00 28.75 28.69 1x2l h GLU 28 CO -0.00 -0.34 0.64 1.96 -1.16 0.00 0.00 179.01 180.10 1x2l h GLN 29 N -0.62 1.06 0.10 2.33 1.08 -0.86 0.22 115.11 118.41 1x2l h GLN 29 Ca -0.05 -0.06 -0.00 0.00 -1.45 0.00 0.00 58.65 57.08 1x2l h GLN 29 Cb 0.41 -0.24 0.00 0.00 -0.05 0.00 0.00 27.48 27.60 1x2l h GLN 29 CO 0.09 0.70 -0.05 -0.07 -0.95 0.00 0.00 178.83 178.55 1x2l h LEU 30 N 1.09 -0.11 -1.85 1.46 3.38 -1.30 -2.55 115.31 115.43 1x2l h LEU 30 Ca 0.45 -0.07 -0.02 0.00 0.09 0.00 0.00 57.88 58.33 1x2l h LEU 30 Cb 0.29 0.03 -0.00 0.00 0.09 0.00 0.00 40.66 41.07 1x2l h LEU 30 CO -0.20 0.01 -0.08 0.25 0.09 0.00 0.00 178.44 178.51 1x2l h LEU 31 N -0.22 0.00 -2.30 1.67 6.46 -1.08 0.29 115.31 120.13 1x2l h LEU 31 Ca -0.01 0.00 0.03 0.00 -0.12 0.00 0.00 57.88 57.78 1x2l h LEU 31 Cb 0.18 0.00 -0.00 0.00 -0.73 0.00 0.00 40.66 40.10 1x2l h LEU 31 CO 0.02 0.08 0.13 0.50 -0.62 0.00 0.00 178.44 178.55 1x2l h LYS 32 N 0.00 0.00 0.00 1.25 3.64 -0.21 -2.16 116.57 119.09 1x2l h LYS 32 Ca -0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1x2l h LYS 32 Cb 0.14 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.96 1x2l h LYS 32 CO 0.01 0.00 -0.14 0.72 -2.27 0.00 0.00 179.45 177.77 1x2l n HIS 33 N -3.85 0.00 -3.53 1.91 8.25 -0.79 -5.04 115.22 112.17 1x2l n HIS 33 Ca -0.00 -0.48 -0.20 0.00 -0.26 0.00 0.00 57.72 56.78 1x2l n HIS 33 Cb 0.24 -0.08 0.00 0.00 1.12 0.00 0.00 29.99 31.27 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 -0.65 -3.81 -4.89 0.41 4.13 0.26 -4.99 115.26 105.73 1x2l n ASN 34 Ca 0.06 -0.77 -0.32 0.00 1.68 0.00 0.00 54.58 55.22 1x2l n ASN 34 Cb 0.56 -1.26 -0.05 0.00 -1.54 0.00 0.00 39.78 37.48 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 -2.76 5.27 -0.03 2.41 1.01 0.75 -4.95 121.20 122.90 1x2l s ILE 35 Ca 0.01 -0.30 -0.21 0.00 0.00 0.00 0.00 60.65 60.14 1x2l s ILE 35 Cb -0.00 -3.50 -0.05 0.00 0.01 0.00 0.00 42.46 38.92 1x2l s ILE 35 CO 0.71 0.26 0.62 -0.83 0.00 0.00 0.00 174.94 175.70 1x2l s GLY 36 N -2.12 2.60 0.40 6.18 0.00 -1.26 -4.60 107.32 108.51 1x2l s GLY 36 Ca 0.29 0.05 0.10 0.00 0.00 0.00 0.00 44.72 45.16 1x2l s GLY 36 CO 0.21 0.87 1.97 1.46 0.00 0.00 0.00 173.10 177.61 1x2l h GLN 37 N 5.99 0.57 0.06 2.90 7.50 -1.98 -2.67 115.11 127.48 1x2l h GLN 37 Ca -0.44 -0.03 0.02 0.00 0.50 0.00 0.00 58.65 58.70 1x2l h GLN 37 Cb 1.20 -0.13 -0.04 0.00 0.05 0.00 0.00 27.48 28.56 1x2l h GLN 37 CO 0.72 0.38 -0.28 -0.09 -1.50 0.00 0.00 178.83 178.05 1x2l h ARG 38 N 0.59 -0.45 -0.26 1.46 2.43 -1.93 0.80 114.38 117.02 1x2l h ARG 38 Ca 0.29 0.03 0.02 0.00 -0.81 0.00 0.00 59.98 59.51 1x2l h ARG 38 Cb 0.38 0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 30.02 1x2l h ARG 38 CO -0.09 -0.30 0.13 0.28 -1.51 0.00 0.00 179.97 178.48 1x2l h VAL 39 N -0.46 0.99 -0.45 0.20 2.07 -1.90 0.30 116.25 116.99 1x2l h VAL 39 Ca 0.05 -0.09 0.07 0.00 0.82 0.00 0.00 66.70 67.54 1x2l h VAL 39 Cb 0.52 0.70 -0.06 0.00 -1.52 0.00 0.00 31.29 30.93 1x2l h VAL 39 CO -0.20 0.05 0.13 0.15 0.02 0.00 0.00 177.57 177.72 1x2l h PHE 40 N 0.27 0.22 0.00 1.57 3.57 -1.16 0.63 116.94 122.04 1x2l h PHE 40 Ca 0.10 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.54 1x2l h PHE 40 Cb 0.03 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 38.72 1x2l h PHE 40 CO -0.10 0.06 -0.44 0.78 -2.23 0.00 0.00 178.31 176.38 1x2l h GLY 41 N 0.28 0.00 0.77 2.40 0.00 -0.62 0.37 103.07 106.27 1x2l h GLY 41 Ca 0.22 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.47 1x2l h GLY 41 CO -0.25 0.00 -0.23 0.84 0.00 0.00 0.00 176.54 176.90 1x2l h HIS 42 N 0.00 0.52 0.00 5.60 -0.00 -0.03 0.58 115.15 121.81 1x2l h HIS 42 Ca -0.00 -0.18 0.00 0.00 -0.00 0.00 0.00 60.37 60.19 1x2l h HIS 42 Cb 0.96 -0.10 0.00 0.00 -0.00 0.00 0.00 27.41 28.27 1x2l h HIS 42 CO 0.00 0.85 -0.08 1.88 -0.00 0.00 0.00 177.93 180.58 1x2l h TYR 43 N 0.03 0.00 -0.47 5.26 -1.99 -0.76 -2.87 116.97 116.17 1x2l h TYR 43 Ca 0.01 0.00 -0.03 0.00 2.00 0.00 0.00 58.73 60.71 1x2l h TYR 43 Cb 0.81 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.52 1x2l h TYR 43 CO 0.10 0.00 0.18 0.28 -0.00 0.00 0.00 178.16 178.71 1x2l h VAL 44 N -0.22 1.21 0.01 -2.88 2.07 -1.12 -3.33 116.25 112.00 1x2l h VAL 44 Ca 0.00 -0.67 -0.39 0.00 0.82 0.00 0.00 66.70 66.46 1x2l h VAL 44 Cb 0.08 0.77 -0.06 0.00 -1.52 0.00 0.00 31.29 30.56 1x2l h VAL 44 CO 0.00 0.25 -2.43 0.18 0.02 0.00 0.00 177.57 175.59 1x2l n LEU 45 N -4.57 2.94 -2.71 2.57 4.77 -1.13 -4.90 117.00 113.97 1x2l n LEU 45 Ca 0.01 -0.11 -0.12 0.00 -0.03 0.00 0.00 56.01 55.77 1x2l n LEU 45 Cb 0.16 -0.93 0.06 0.00 -2.33 0.00 0.00 43.42 40.39 1x2l n LEU 45 CO 0.38 0.93 0.08 0.61 -1.33 0.00 0.00 177.39 178.06 1x2l n GLY 46 N 2.23 -0.14 3.40 -0.72 0.00 0.18 -4.89 105.19 105.25 1x2l n GLY 46 Ca -0.45 -0.06 -0.20 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 -5.06 2.19 0.75 0.99 1.43 0.34 -4.98 118.68 114.34 1x2l s LEU 47 Ca 0.01 -1.30 -0.13 0.00 -1.03 0.00 0.00 54.13 51.68 1x2l s LEU 47 Cb -0.00 -0.36 0.05 0.00 0.03 0.00 0.00 46.19 45.91 1x2l s LEU 47 CO 0.51 -0.55 1.13 -0.55 0.23 0.00 0.00 176.35 177.13 1x2l s SER 48 N -3.41 4.39 0.56 2.29 0.15 -1.26 -3.73 113.70 112.68 1x2l s SER 48 Ca 0.33 2.06 0.24 0.00 0.70 0.00 0.00 55.95 59.28 1x2l s SER 48 Cb 0.07 -2.55 1.59 0.00 -1.71 0.00 0.00 66.02 63.41 1x2l s SER 48 CO 0.13 -2.12 2.21 0.06 1.20 0.00 0.00 173.24 174.72 1x2l h GLN 49 N -0.67 0.00 -0.04 5.44 3.07 -1.91 -1.87 115.11 119.13 1x2l h GLN 49 Ca -0.45 0.00 -0.03 0.00 0.09 0.00 0.00 58.65 58.25 1x2l h GLN 49 Cb 1.26 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.82 1x2l h GLN 49 CO 0.50 0.00 -0.10 0.78 0.09 0.00 0.00 178.83 180.10 1x2l h GLY 50 N 0.00 0.16 0.28 0.06 0.00 -1.98 -3.08 103.07 98.51 1x2l h GLY 50 Ca 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 47.33 47.13 1x2l h GLY 50 CO -0.00 0.18 -0.33 1.76 0.00 0.00 0.00 176.54 178.15 1x2l h SER 51 N -0.40 -0.91 -0.92 0.19 0.02 -1.71 -0.28 113.55 109.54 1x2l h SER 51 Ca -0.00 0.08 0.04 0.00 -0.84 0.00 0.00 61.79 61.07 1x2l h SER 51 Cb 0.71 0.31 -0.05 0.00 0.14 0.00 0.00 62.40 63.50 1x2l h SER 51 CO 0.02 -0.42 0.61 -0.37 -1.14 0.00 0.00 176.83 175.53 1x2l h VAL 52 N -0.62 1.14 -0.74 2.27 -1.51 -1.65 -1.41 116.25 113.73 1x2l h VAL 52 Ca -0.04 -0.39 -0.03 0.00 -1.23 0.00 0.00 66.70 65.02 1x2l h VAL 52 Cb 0.55 -0.10 -0.03 0.00 -2.13 0.00 0.00 31.29 29.57 1x2l h VAL 52 CO -0.06 0.21 0.36 -1.28 -1.23 0.00 0.00 177.57 175.57 1x2l h SER 53 N 1.14 0.95 -0.27 4.19 0.87 -1.39 0.18 113.55 119.22 1x2l h SER 53 Ca 0.37 -0.10 0.01 0.00 -1.23 0.00 0.00 61.79 60.84 1x2l h SER 53 Cb 0.05 -0.24 -0.02 0.00 -0.44 0.00 0.00 62.40 61.75 1x2l h SER 53 CO -0.12 0.80 0.16 -0.08 -0.53 0.00 0.00 176.83 177.06 1x2l h GLU 54 N 1.05 0.31 -0.85 2.24 4.81 -0.04 0.10 114.58 122.22 1x2l h GLU 54 Ca 0.26 -0.02 0.01 0.00 -0.13 0.00 0.00 59.36 59.47 1x2l h GLU 54 Cb 0.10 -0.07 -0.04 0.00 0.63 0.00 0.00 28.75 29.36 1x2l h GLU 54 CO -0.03 0.21 0.55 0.82 -0.73 0.00 0.00 179.01 179.83 1x2l h ILE 55 N 0.32 1.22 -0.34 2.32 2.04 -0.19 0.15 117.51 123.04 1x2l h ILE 55 Ca 0.10 -0.41 -0.15 0.00 1.00 0.00 0.00 64.86 65.40 1x2l h ILE 55 Cb -0.01 -0.02 -0.00 0.00 -0.74 0.00 0.00 36.82 36.05 1x2l h ILE 55 CO -0.05 0.21 -0.39 -0.07 0.00 0.00 0.00 178.15 177.86 1x2l h LEU 56 N 1.15 0.93 -0.85 1.44 3.38 -0.51 -1.65 115.31 119.20 1x2l h LEU 56 Ca 0.31 -0.48 -0.08 0.00 0.09 0.00 0.00 57.88 57.71 1x2l h LEU 56 Cb -0.12 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.35 1x2l h LEU 56 CO -0.07 1.22 -0.04 0.00 0.09 0.00 0.00 178.44 179.65 1x2l h ALA 57 N 0.73 1.03 -2.02 1.53 0.00 -0.40 -3.37 119.26 116.76 1x2l h ALA 57 Ca 0.05 -0.29 -0.56 0.00 0.00 0.00 0.00 54.91 54.11 1x2l h ALA 57 Cb 0.98 -0.19 -0.39 0.00 0.00 0.00 0.00 17.79 18.19 1x2l h ALA 57 CO 0.09 0.59 -1.08 0.54 0.00 0.00 0.00 179.25 179.39 1x2l n ARG 58 N -4.19 0.77 -2.48 0.00 1.74 0.49 -5.07 116.66 107.92 1x2l n ARG 58 Ca 0.02 -3.28 -0.39 0.00 -0.77 0.00 0.00 57.85 53.43 1x2l n ARG 58 Cb 0.33 -1.27 -0.03 0.00 -1.02 0.00 0.00 32.46 30.47 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 -1.19 3.32 0.82 5.56 0.04 -0.62 -4.59 135.00 138.34 1x2l s PRO 59 Ca 0.35 -0.69 -0.10 0.00 0.04 0.00 0.00 61.00 60.59 1x2l s PRO 59 Cb 0.16 -4.94 0.09 0.00 0.04 0.00 0.00 34.50 29.85 1x2l s PRO 59 CO -0.11 -2.34 1.11 0.15 0.04 0.00 0.00 177.00 175.84 1x2l s LYS 60 N 5.52 1.83 0.49 4.56 1.02 -1.26 -4.33 119.74 127.56 1x2l s LYS 60 Ca 0.47 1.25 -0.23 0.00 0.02 0.00 0.00 55.97 57.47 1x2l s LYS 60 Cb -0.04 -1.84 -0.07 0.00 -0.52 0.00 0.00 37.83 35.36 1x2l s LYS 60 CO -0.00 -1.97 1.31 -2.30 -0.92 0.00 0.00 175.35 171.47 1x2l n PRO 61 N -3.76 1.82 -0.12 -1.68 -0.02 -1.26 -4.66 135.00 125.33 1x2l n PRO 61 Ca 0.10 0.66 -0.05 0.00 -2.02 0.00 0.00 63.50 62.19 1x2l n PRO 61 Cb 0.53 -2.49 0.02 0.00 -0.02 0.00 0.00 33.50 31.53 1x2l n PRO 61 CO 0.00 0.00 0.00 2.35 1.98 0.00 0.00 175.50 179.83 1x2l h TRP 62 N 1.73 -0.14 -0.42 6.00 2.91 -1.93 0.33 115.95 124.44 1x2l h TRP 62 Ca -0.50 0.03 0.12 0.00 1.13 0.00 0.00 58.89 59.68 1x2l h TRP 62 Cb 1.30 0.12 -0.02 0.00 -0.51 0.00 0.00 29.16 30.05 1x2l h TRP 62 CO 0.46 -0.13 0.46 0.07 -1.03 0.00 0.00 178.44 178.27 1x2l h ARG 63 N 0.04 0.00 0.00 2.65 -0.00 -1.91 -0.20 114.38 114.96 1x2l h ARG 63 Ca 0.19 0.00 0.00 0.00 -0.00 0.00 0.00 59.98 60.17 1x2l h ARG 63 Cb 0.28 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 30.25 1x2l h ARG 63 CO -0.37 0.00 -0.05 0.87 -0.00 0.00 0.00 179.97 180.42 1x2l h LYS 64 N 0.00 0.00 -7.02 0.08 1.79 -1.27 -3.47 116.57 106.68 1x2l h LYS 64 Ca 0.20 0.00 -0.48 0.00 -2.18 0.00 0.00 60.65 58.19 1x2l h LYS 64 Cb 1.12 0.00 0.05 0.00 -1.58 0.00 0.00 32.23 31.82 1x2l h LYS 64 CO -0.00 0.00 0.14 -0.51 -1.08 0.00 0.00 179.45 178.00 1x2l s LEU 65 N -5.77 3.43 0.00 2.94 1.43 -0.09 -5.01 118.68 115.61 1x2l s LEU 65 Ca 0.08 0.80 0.02 0.00 -1.03 0.00 0.00 54.13 53.99 1x2l s LEU 65 Cb 0.07 -3.69 0.12 0.00 0.03 0.00 0.00 46.19 42.72 1x2l s LEU 65 CO 0.66 -0.83 0.88 0.35 0.23 0.00 0.00 176.35 177.64 1x2l n THR 66 N -2.42 0.00 -0.18 5.49 -2.24 -1.26 -4.90 114.28 108.77 1x2l n THR 66 Ca 0.03 -1.51 -0.05 0.00 -2.27 0.00 0.00 64.05 60.24 1x2l n THR 66 Cb 0.56 -0.85 0.04 0.00 -2.10 0.00 0.00 70.33 67.98 1x2l n THR 66 CO 0.00 0.00 0.00 -0.37 -0.57 0.00 0.00 175.07 174.13 1x2l h VAL 67 N -0.44 1.05 -0.31 2.28 -1.51 -1.99 0.52 116.25 115.84 1x2l h VAL 67 Ca -0.29 -0.21 -0.00 0.00 -1.23 0.00 0.00 66.70 64.97 1x2l h VAL 67 Cb 1.12 0.38 -0.02 0.00 -2.13 0.00 0.00 31.29 30.64 1x2l h VAL 67 CO 0.33 0.11 0.19 0.11 -1.23 0.00 0.00 177.57 177.08 1x2l h LYS 68 N 0.61 0.41 -0.57 5.19 1.79 -2.00 0.10 116.57 122.10 1x2l h LYS 68 Ca 0.21 -0.03 -0.07 0.00 -2.18 0.00 0.00 60.65 58.59 1x2l h LYS 68 Cb 0.03 -0.09 -0.02 0.00 -1.58 0.00 0.00 32.23 30.57 1x2l h LYS 68 CO -0.10 0.29 0.09 0.78 -1.08 0.00 0.00 179.45 179.43 1x2l h GLY 69 N 0.45 1.01 2.00 3.86 0.00 -1.70 -3.28 103.07 105.42 1x2l h GLY 69 Ca 0.11 -0.68 -0.14 0.00 0.00 0.00 0.00 47.33 46.62 1x2l h GLY 69 CO -0.02 0.63 -0.68 0.50 0.00 0.00 0.00 176.54 176.97 1x2l h LYS 70 N 0.84 0.00 -0.67 4.80 1.57 0.31 -3.39 116.57 120.03 1x2l h LYS 70 Ca 0.17 0.00 0.09 0.00 -1.87 0.00 0.00 60.65 59.04 1x2l h LYS 70 Cb 0.42 0.00 -0.11 0.00 0.08 0.00 0.00 32.23 32.62 1x2l h LYS 70 CO 0.01 0.68 -0.49 0.93 -0.57 0.00 0.00 179.45 180.01 1x2l h GLU 71 N 0.00 -0.19 -0.47 3.15 5.08 -1.09 -1.22 114.58 119.83 1x2l h GLU 71 Ca -0.01 0.01 -0.04 0.00 -1.00 0.00 0.00 59.36 58.32 1x2l h GLU 71 Cb 1.50 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 30.78 1x2l h GLU 71 CO 0.09 -0.13 0.12 -1.00 -1.00 0.00 0.00 179.01 177.09 1x2l h PRO 72 N -0.20 0.75 -0.46 2.33 0.13 -1.79 -3.07 132.00 129.70 1x2l h PRO 72 Ca 0.17 -0.18 -0.06 0.00 -0.87 0.00 0.00 66.00 65.06 1x2l h PRO 72 Cb 0.54 -0.10 -0.02 0.00 0.13 0.00 0.00 31.00 31.55 1x2l h PRO 72 CO -0.75 0.73 0.03 0.74 -0.23 0.00 0.00 178.00 178.52 1x2l h PHE 73 N 0.63 0.78 0.53 1.56 0.04 -1.48 0.37 116.94 119.37 1x2l h PHE 73 Ca 0.15 -0.09 -0.03 0.00 2.80 0.00 0.00 57.97 60.80 1x2l h PHE 73 Cb 0.32 -0.22 0.01 0.00 2.20 0.00 0.00 35.95 38.25 1x2l h PHE 73 CO 0.02 0.71 -0.25 0.82 -0.60 0.00 0.00 178.31 179.01 1x2l h ILE 74 N 0.70 0.48 -0.50 -0.55 2.04 -1.28 0.80 117.51 119.20 1x2l h ILE 74 Ca 0.14 -0.03 0.10 0.00 1.00 0.00 0.00 64.86 66.07 1x2l h ILE 74 Cb 0.39 0.49 -0.08 0.00 -0.74 0.00 0.00 36.82 36.88 1x2l h ILE 74 CO 0.01 0.01 -0.01 0.11 0.00 0.00 0.00 178.15 178.27 1x2l h LYS 75 N -0.73 0.10 -0.31 2.37 1.57 -1.35 -0.03 116.57 118.19 1x2l h LYS 75 Ca -0.07 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.69 1x2l h LYS 75 Cb 0.55 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.83 1x2l h LYS 75 CO 0.12 0.07 0.16 0.52 -0.57 0.00 0.00 179.45 179.75 1x2l h MET 76 N 0.10 0.44 -0.78 3.15 2.86 -0.76 -0.08 114.93 119.86 1x2l h MET 76 Ca 0.25 -0.06 -0.05 0.00 -2.06 0.00 0.00 59.70 57.79 1x2l h MET 76 Cb 0.38 -0.08 -0.03 0.00 0.06 0.00 0.00 31.60 31.92 1x2l h MET 76 CO -0.43 0.39 0.31 -0.22 1.06 0.00 0.00 176.91 178.02 1x2l h LYS 77 N 0.38 1.16 -0.38 1.72 3.64 -0.10 -1.19 116.57 121.81 1x2l h LYS 77 Ca 0.11 -0.21 -0.10 0.00 -1.27 0.00 0.00 60.65 59.18 1x2l h LYS 77 Cb 0.08 -0.19 -0.02 0.00 -0.41 0.00 0.00 32.23 31.70 1x2l h LYS 77 CO -0.02 0.94 -0.19 1.96 -2.27 0.00 0.00 179.45 179.88 1x2l h GLN 78 N 1.14 0.72 -0.89 1.90 1.08 -0.83 -2.33 115.11 115.89 1x2l h GLN 78 Ca 0.26 -0.27 -0.01 0.00 -1.45 0.00 0.00 58.65 57.18 1x2l h GLN 78 Cb 0.21 -0.05 -0.04 0.00 -0.05 0.00 0.00 27.48 27.56 1x2l h GLN 78 CO -0.02 0.86 0.51 0.35 -0.95 0.00 0.00 178.83 179.58 1x2l h PHE 79 N 0.64 1.19 0.00 2.96 3.04 -0.61 -1.41 116.94 122.75 1x2l h PHE 79 Ca 0.10 -0.02 0.00 0.00 3.98 0.00 0.00 57.97 62.03 1x2l h PHE 79 Cb 0.67 -0.39 0.00 0.00 2.56 0.00 0.00 35.95 38.79 1x2l h PHE 79 CO 0.03 0.81 0.00 1.28 -2.02 0.00 0.00 178.31 178.41 1x2l n LEU 80 N -4.38 0.00 0.07 0.59 4.77 -0.48 -3.23 117.00 114.34 1x2l n LEU 80 Ca 0.09 0.44 0.13 0.00 -0.03 0.00 0.00 56.01 56.65 1x2l n LEU 80 Cb 0.08 -0.44 0.47 0.00 -2.33 0.00 0.00 43.42 41.19 1x2l n LEU 80 CO 0.38 -0.16 0.89 -0.24 -1.33 0.00 0.00 177.39 176.93 1x2l n SER 81 N -1.44 0.53 -3.61 -1.43 2.88 -0.53 -4.76 113.62 105.26 1x2l n SER 81 Ca 0.06 0.52 -0.03 0.00 -1.33 0.00 0.00 58.87 58.09 1x2l n SER 81 Cb 0.20 -0.65 -0.06 0.00 -0.75 0.00 0.00 64.21 62.95 1x2l n SER 81 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1x2l s ASP 82 N -3.98 -0.84 0.58 -3.46 -1.08 -1.20 -5.06 116.67 101.62 1x2l s ASP 82 Ca 0.12 1.31 0.28 0.00 -0.52 0.00 0.00 52.55 53.74 1x2l s ASP 82 Cb 0.15 1.96 1.76 0.00 -1.46 0.00 0.00 42.92 45.33 1x2l s ASP 82 CO 0.58 -0.23 2.24 -0.08 0.52 0.00 0.00 175.17 178.20 1x2l h GLU 83 N 8.06 0.00 0.00 4.34 4.57 -1.86 -2.08 114.58 127.61 1x2l h GLU 83 Ca -0.18 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.00 1x2l h GLU 83 Cb 1.11 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.70 1x2l h GLU 83 CO 0.12 0.01 0.00 1.96 -1.18 0.00 0.00 179.01 179.92 1x2l h GLN 84 N 0.00 0.00 -0.16 1.92 1.08 -1.97 -2.56 115.11 113.42 1x2l h GLN 84 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1x2l h GLN 84 Cb 0.02 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.44 1x2l h GLN 84 CO 0.00 0.00 0.10 -0.91 -0.95 0.00 0.00 178.83 177.07 1x2l h ASN 85 N 0.00 0.16 0.25 1.46 2.35 -1.62 -0.05 115.58 118.12 1x2l h ASN 85 Ca 0.00 -0.00 -0.15 0.00 -0.55 0.00 0.00 56.30 55.60 1x2l h ASN 85 Cb 0.21 -0.03 -0.01 0.00 0.05 0.00 0.00 38.32 38.53 1x2l h ASN 85 CO 0.00 0.12 -0.58 1.62 -1.65 0.00 0.00 177.43 176.94 1x2l h VAL 86 N 0.20 1.36 -0.60 2.81 3.04 -1.67 -2.67 116.25 118.72 1x2l h VAL 86 Ca 0.06 -1.90 -0.04 0.00 -1.01 0.00 0.00 66.70 63.82 1x2l h VAL 86 Cb -0.01 1.91 -0.03 0.00 -2.01 0.00 0.00 31.29 31.16 1x2l h VAL 86 CO -0.03 0.57 0.22 -0.07 -1.01 0.00 0.00 177.57 177.25 1x2l h LEU 87 N 0.25 0.84 -1.40 3.16 3.38 -1.35 -1.83 115.31 118.36 1x2l h LEU 87 Ca -0.00 -0.19 -0.05 0.00 0.09 0.00 0.00 57.88 57.73 1x2l h LEU 87 Cb 1.09 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.61 1x2l h LEU 87 CO 0.10 0.80 -0.14 0.00 0.09 0.00 0.00 178.44 179.28 1x2l h ALA 88 N 1.07 1.51 0.00 1.53 0.00 -0.92 -2.47 119.26 119.98 1x2l h ALA 88 Ca 0.20 -0.21 -0.05 0.00 0.00 0.00 0.00 54.91 54.85 1x2l h ALA 88 Cb 0.24 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1x2l h ALA 88 CO -0.01 0.35 -0.24 -0.07 0.00 0.00 0.00 179.25 179.27 1x2l h LEU 89 N 0.21 0.00 -0.19 0.00 -0.00 -1.00 -2.94 115.31 111.39 1x2l h LEU 89 Ca 0.04 0.00 -0.01 0.00 -0.00 0.00 0.00 57.88 57.92 1x2l h LEU 89 Cb 0.38 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.03 1x2l h LEU 89 CO 0.02 0.24 0.10 0.03 -0.00 0.00 0.00 178.44 178.83 1x2l h ARG 90 N 0.00 0.26 -0.60 1.13 3.08 -0.94 -0.81 114.38 116.51 1x2l h ARG 90 Ca -0.00 -0.03 0.11 0.00 0.07 0.00 0.00 59.98 60.13 1x2l h ARG 90 Cb 0.71 -0.05 -0.09 0.00 0.08 0.00 0.00 29.97 30.63 1x2l h ARG 90 CO 0.03 0.28 0.13 1.15 -1.07 0.00 0.00 179.97 180.48 1x2l h THR 91 N 0.19 0.64 -0.37 2.04 2.02 -1.59 -0.10 112.91 115.74 1x2l h THR 91 Ca 0.07 -0.09 -0.06 0.00 0.77 0.00 0.00 66.41 67.09 1x2l h THR 91 Cb 0.09 0.36 -0.02 0.00 -1.74 0.00 0.00 68.15 66.84 1x2l h THR 91 CO -0.01 0.05 -0.04 0.40 0.37 0.00 0.00 175.52 176.29 1x2l h ILE 92 N 0.26 1.22 0.10 3.11 2.04 -1.43 -1.23 117.51 121.58 1x2l h ILE 92 Ca 0.31 -0.93 -0.01 0.00 1.00 0.00 0.00 64.86 65.24 1x2l h ILE 92 Cb 0.47 0.99 0.00 0.00 -0.74 0.00 0.00 36.82 37.54 1x2l h ILE 92 CO -0.40 0.32 -0.05 -0.61 0.00 0.00 0.00 178.15 177.40 1x2l h GLN 93 N 0.56 -0.14 -0.98 2.37 5.75 0.45 -0.87 115.11 122.25 1x2l h GLN 93 Ca 0.11 0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.63 1x2l h GLN 93 Cb 0.42 0.03 -0.05 0.00 1.07 0.00 0.00 27.48 28.95 1x2l h GLN 93 CO 0.02 0.06 0.63 -0.24 -2.65 0.00 0.00 178.83 176.65 1x2l h VAL 94 N -0.31 1.26 0.00 2.39 3.04 -1.19 -2.08 116.25 119.35 1x2l h VAL 94 Ca -0.01 -0.50 0.00 0.00 -1.01 0.00 0.00 66.70 65.18 1x2l h VAL 94 Cb 0.26 -0.16 0.00 0.00 -2.01 0.00 0.00 31.29 29.38 1x2l h VAL 94 CO 0.02 0.25 0.00 0.54 -1.01 0.00 0.00 177.57 177.38 1x2l n ARG 95 N -4.37 0.81 0.25 4.17 1.74 -0.48 -3.74 116.66 115.04 1x2l n ARG 95 Ca 0.11 0.00 0.17 0.00 -0.77 0.00 0.00 57.85 57.37 1x2l n ARG 95 Cb 0.03 -1.01 0.81 0.00 -1.02 0.00 0.00 32.46 31.26 1x2l n ARG 95 CO 0.00 0.00 0.00 0.66 -1.52 0.00 0.00 177.63 176.77 1x2l h SER 96 N 0.00 0.00 -0.23 0.55 4.64 -0.42 -3.46 113.55 114.63 1x2l h SER 96 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1x2l h SER 96 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1x2l h SER 96 CO 0.00 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.57 1x2l n GLY 97 N -0.53 3.74 3.57 -0.77 0.00 -1.25 -5.13 105.19 104.82 1x2l n GLY 97 Ca -0.01 -1.07 -0.28 0.00 0.00 0.00 0.00 46.02 44.66 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 0.52 -0.41 0.41 1.61 0.04 -1.26 -5.05 135.00 130.87 1x2l s PRO 98 Ca 0.00 0.63 0.03 0.00 0.04 0.00 0.00 61.00 61.69 1x2l s PRO 98 Cb 0.00 -1.63 0.03 0.00 0.04 0.00 0.00 34.50 32.94 1x2l s PRO 98 CO 0.00 -3.32 0.22 0.43 0.04 0.00 0.00 177.00 174.36 1x2l n SER 99 N -4.61 2.58 -3.80 6.66 7.64 -1.26 -4.91 113.62 115.92 1x2l n SER 99 Ca 0.04 -2.53 -0.13 0.00 1.01 0.00 0.00 58.87 57.25 1x2l n SER 99 Cb 0.56 0.06 -0.14 0.00 -1.01 0.00 0.00 64.21 63.68 1x2l n SER 99 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1x2l s SER 100 N -3.38 -0.04 0.00 6.43 1.04 -1.26 -5.23 113.70 111.26 1x2l s SER 100 Ca 0.17 0.15 0.14 0.00 0.48 0.00 0.00 55.95 56.89 1x2l s SER 100 Cb -0.01 0.09 0.84 0.00 0.10 0.00 0.00 66.02 67.04 1x2l s SER 100 CO 0.10 -0.09 1.26 0.61 0.98 0.00 0.00 173.24 176.11