#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x2l h SER 2 N 0.00 -0.15 -4.16 1.61 0.02 -2.12 -3.45 113.55 105.31 1x2l h SER 2 Ca 0.00 0.01 -0.51 0.00 -0.84 0.00 0.00 61.79 60.44 1x2l h SER 2 Cb 0.00 0.04 0.10 0.00 0.14 0.00 0.00 62.40 62.68 1x2l h SER 2 CO 0.00 -0.05 0.40 -0.94 -1.14 0.00 0.00 176.83 175.10 1x2l s SER 3 N -3.05 5.15 0.58 3.07 1.04 -1.26 -5.06 113.70 114.18 1x2l s SER 3 Ca -0.03 2.13 -0.13 0.00 0.48 0.00 0.00 55.95 58.40 1x2l s SER 3 Cb 0.00 -2.57 -0.05 0.00 0.10 0.00 0.00 66.02 63.50 1x2l s SER 3 CO 0.08 -1.61 1.01 -0.83 0.98 0.00 0.00 173.24 172.87 1x2l s GLY 4 N -2.21 1.80 0.04 7.32 0.00 -1.26 -5.02 107.32 107.99 1x2l s GLY 4 Ca 0.70 0.00 -0.25 0.00 0.00 0.00 0.00 44.72 45.18 1x2l s GLY 4 CO 0.38 0.28 1.53 0.23 0.00 0.00 0.00 173.10 175.51 1x2l h SER 5 N 0.11 -0.07 -1.99 1.64 0.87 -2.00 -3.50 113.55 108.61 1x2l h SER 5 Ca -0.45 -0.17 0.21 0.00 -1.23 0.00 0.00 61.79 60.14 1x2l h SER 5 Cb 1.19 0.02 -0.07 0.00 -0.44 0.00 0.00 62.40 63.10 1x2l h SER 5 CO 0.62 0.13 -0.38 -0.24 -0.53 0.00 0.00 176.83 176.43 1x2l n SER 6 N -5.04 -4.64 -0.85 6.23 2.88 -1.26 -5.06 113.62 105.88 1x2l n SER 6 Ca -0.08 0.43 0.11 0.00 -1.33 0.00 0.00 58.87 57.99 1x2l n SER 6 Cb 0.14 -2.89 -0.05 0.00 -0.75 0.00 0.00 64.21 60.66 1x2l n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x2l n GLY 7 N -2.85 -2.85 0.00 0.46 0.00 -1.26 -5.05 105.19 93.64 1x2l n GLY 7 Ca -0.01 -1.23 0.00 0.00 0.00 0.00 0.00 46.02 44.79 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 -3.26 0.00 0.00 4.61 0.00 -1.26 -5.18 120.51 115.42 1x2l n ALA 8 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.39 1x2l n ALA 8 Cb 0.40 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.85 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 0.00 3.71 3.62 0.00 0.00 -1.26 -5.08 105.19 106.17 1x2l n GLY 9 Ca 0.00 -0.99 -0.43 0.00 0.00 0.00 0.00 46.02 44.60 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 -2.45 3.63 -0.56 1.61 0.04 -1.26 -4.90 135.00 131.11 1x2l s PRO 10 Ca 0.00 1.62 -0.26 0.00 0.04 0.00 0.00 61.00 62.40 1x2l s PRO 10 Cb 0.00 -4.11 -0.05 0.00 0.04 0.00 0.00 34.50 30.39 1x2l s PRO 10 CO 0.00 -1.50 2.15 0.20 0.04 0.00 0.00 177.00 177.89 1x2l s GLY 11 N 4.99 -0.14 0.27 0.56 0.00 -1.26 -4.88 107.32 106.86 1x2l s GLY 11 Ca 0.76 -0.34 -0.06 0.00 0.00 0.00 0.00 44.72 45.07 1x2l s GLY 11 CO 0.31 3.80 0.47 0.00 0.00 0.00 0.00 173.10 177.68 1x2l n ALA 12 N 14.49 -0.79 -1.27 3.20 0.00 -1.26 -5.17 120.51 129.71 1x2l n ALA 12 Ca 0.29 -1.04 0.17 0.00 0.00 0.00 0.00 53.44 52.86 1x2l n ALA 12 Cb 0.53 0.84 -0.04 0.00 0.00 0.00 0.00 19.45 20.78 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 -0.40 -2.53 -3.68 0.00 -0.58 -1.26 -4.67 120.64 107.51 1x2l n GLU 13 Ca -0.03 1.67 -0.38 0.00 -0.42 0.00 0.00 57.16 57.99 1x2l n GLU 13 Cb 0.43 -3.08 -0.12 0.00 -0.57 0.00 0.00 31.44 28.10 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 -2.04 3.16 0.00 3.49 2.56 -1.26 -5.09 118.70 119.52 1x2l s GLU 14 Ca 0.00 -0.83 0.00 0.00 0.00 0.00 0.00 54.97 54.14 1x2l s GLU 14 Cb 0.00 -3.52 0.00 0.00 2.00 0.00 0.00 34.13 32.61 1x2l s GLU 14 CO 0.00 -0.47 0.00 -0.85 -0.56 0.00 0.00 175.26 173.38 1x2l n GLU 15 N 4.94 3.80 -3.65 4.30 0.28 -1.26 -5.08 120.64 123.97 1x2l n GLU 15 Ca -0.14 0.00 -0.37 0.00 -0.16 0.00 0.00 57.16 56.49 1x2l n GLU 15 Cb 0.48 0.00 -0.07 0.00 1.43 0.00 0.00 31.44 33.28 1x2l n GLU 15 CO 0.00 0.00 0.00 -0.65 -0.16 0.00 0.00 177.13 176.32 1x2l s GLN 16 N 2.20 3.00 0.73 3.44 -0.21 -1.26 -5.08 119.66 122.49 1x2l s GLN 16 Ca 0.00 -2.89 -0.15 0.00 0.02 0.00 0.00 55.36 52.34 1x2l s GLN 16 Cb 0.00 -3.90 0.04 0.00 1.00 0.00 0.00 33.01 30.15 1x2l s GLN 16 CO 0.00 -1.23 1.19 -0.51 -2.12 0.00 0.00 175.29 172.62 1x2l s LEU 17 N -0.68 3.30 -0.62 2.90 1.43 -1.26 -4.97 118.68 118.78 1x2l s LEU 17 Ca 0.22 2.29 -0.22 0.00 -1.03 0.00 0.00 54.13 55.40 1x2l s LEU 17 Cb -0.13 -4.58 0.07 0.00 0.03 0.00 0.00 46.19 41.58 1x2l s LEU 17 CO -0.08 -2.22 0.88 -1.81 0.23 0.00 0.00 176.35 173.35 1x2l s ASP 18 N -2.16 6.20 0.18 2.29 1.01 -1.26 -4.51 116.67 118.43 1x2l s ASP 18 Ca 0.73 -0.96 -0.10 0.00 0.71 0.00 0.00 52.55 52.92 1x2l s ASP 18 Cb -0.27 -2.39 0.07 0.00 1.01 0.00 0.00 42.92 41.34 1x2l s ASP 18 CO 0.46 -1.30 1.67 0.71 0.21 0.00 0.00 175.17 176.91 1x2l h THR 19 N 5.96 1.26 0.00 -1.27 1.35 -1.93 -1.49 112.91 116.80 1x2l h THR 19 Ca -0.28 -1.01 -0.04 0.00 -0.55 0.00 0.00 66.41 64.52 1x2l h THR 19 Cb 1.08 0.73 -0.01 0.00 -1.73 0.00 0.00 68.15 68.22 1x2l h THR 19 CO 1.13 0.37 -0.19 0.00 -0.25 0.00 0.00 175.52 176.59 1x2l h ALA 20 N 1.02 1.64 0.02 6.62 0.00 -1.86 0.34 119.26 127.03 1x2l h ALA 20 Ca 0.18 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 1x2l h ALA 20 Cb 0.44 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1x2l h ALA 20 CO 0.01 0.24 -0.01 1.49 0.00 0.00 0.00 179.25 180.99 1x2l h GLU 21 N 0.00 -0.02 -0.50 0.00 4.81 -1.92 -0.80 114.58 116.14 1x2l h GLU 21 Ca -0.00 0.00 0.05 0.00 -0.13 0.00 0.00 59.36 59.28 1x2l h GLU 21 Cb 0.35 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.69 1x2l h GLU 21 CO 0.02 0.74 0.24 0.82 -0.73 0.00 0.00 179.01 180.11 1x2l h ILE 22 N -0.86 0.93 0.01 2.32 2.04 -1.07 0.14 117.51 121.03 1x2l h ILE 22 Ca -0.00 -0.16 0.01 0.00 1.00 0.00 0.00 64.86 65.71 1x2l h ILE 22 Cb 0.77 0.42 -0.01 0.00 -0.74 0.00 0.00 36.82 37.26 1x2l h ILE 22 CO 0.00 0.08 -0.06 0.00 0.00 0.00 0.00 178.15 178.18 1x2l h ALA 23 N 1.28 -0.07 0.18 1.87 0.00 -0.97 -1.70 119.26 119.85 1x2l h ALA 23 Ca 0.23 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 1x2l h ALA 23 Cb 0.16 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1x2l h ALA 23 CO -0.17 -0.56 -0.21 0.35 0.00 0.00 0.00 179.25 178.66 1x2l h PHE 24 N -0.11 -0.59 -0.91 0.00 3.57 -0.61 -2.24 116.94 116.04 1x2l h PHE 24 Ca 0.02 0.01 0.26 0.00 3.53 0.00 0.00 57.97 61.79 1x2l h PHE 24 Cb 0.13 0.23 -0.15 0.00 2.79 0.00 0.00 35.95 38.95 1x2l h PHE 24 CO -0.12 -0.27 0.24 1.96 -2.23 0.00 0.00 178.31 177.88 1x2l h GLN 25 N -0.40 0.15 -0.34 1.11 1.08 -0.73 0.15 115.11 116.13 1x2l h GLN 25 Ca -0.02 -0.01 -0.07 0.00 -1.45 0.00 0.00 58.65 57.10 1x2l h GLN 25 Cb 0.35 -0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 27.74 1x2l h GLN 25 CO -0.04 0.10 -0.05 0.28 -0.95 0.00 0.00 178.83 178.17 1x2l h VAL 26 N 0.16 1.27 -0.77 -0.54 2.07 -1.20 0.60 116.25 117.84 1x2l h VAL 26 Ca 0.59 -1.08 0.12 0.00 0.82 0.00 0.00 66.70 67.16 1x2l h VAL 26 Cb 1.25 1.28 -0.05 0.00 -1.52 0.00 0.00 31.29 32.25 1x2l h VAL 26 CO -0.71 0.35 0.51 0.11 0.02 0.00 0.00 177.57 177.85 1x2l h LYS 27 N 0.44 0.56 0.42 1.57 1.57 -0.11 -0.18 116.57 120.83 1x2l h LYS 27 Ca 0.09 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.82 1x2l h LYS 27 Cb 0.53 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.72 1x2l h LYS 27 CO 0.03 0.37 -0.20 0.93 -0.57 0.00 0.00 179.45 180.01 1x2l h GLU 28 N 0.58 -0.54 -0.95 3.15 4.39 -0.89 -2.69 114.58 117.64 1x2l h GLU 28 Ca 0.37 0.04 0.03 0.00 0.34 0.00 0.00 59.36 60.13 1x2l h GLU 28 Cb 0.63 0.12 -0.05 0.00 -0.10 0.00 0.00 28.75 29.35 1x2l h GLU 28 CO -0.14 -0.23 0.63 1.96 -1.16 0.00 0.00 179.01 180.07 1x2l h GLN 29 N -0.94 1.20 -0.26 2.33 1.08 -0.30 0.13 115.11 118.35 1x2l h GLN 29 Ca -0.06 -0.07 -0.01 0.00 -1.45 0.00 0.00 58.65 57.06 1x2l h GLN 29 Cb 0.56 -0.27 -0.01 0.00 -0.05 0.00 0.00 27.48 27.71 1x2l h GLN 29 CO 0.09 0.79 0.12 -0.07 -0.95 0.00 0.00 178.83 178.82 1x2l h LEU 30 N 1.23 0.34 -0.89 1.46 3.38 -1.15 -2.59 115.31 117.10 1x2l h LEU 30 Ca 0.37 -0.13 0.06 0.00 0.09 0.00 0.00 57.88 58.27 1x2l h LEU 30 Cb -0.05 -0.09 -0.06 0.00 0.09 0.00 0.00 40.66 40.55 1x2l h LEU 30 CO -0.10 0.37 0.55 -0.07 0.09 0.00 0.00 178.44 179.29 1x2l h LEU 31 N 0.29 0.88 -1.83 1.67 3.38 -0.90 0.25 115.31 119.05 1x2l h LEU 31 Ca 0.09 0.02 0.17 0.00 0.09 0.00 0.00 57.88 58.24 1x2l h LEU 31 Cb 0.12 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.67 1x2l h LEU 31 CO -0.01 0.56 0.47 0.11 0.09 0.00 0.00 178.44 179.66 1x2l h LYS 32 N 1.01 0.16 -0.01 1.13 1.57 -0.38 -1.15 116.57 118.91 1x2l h LYS 32 Ca 0.39 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 59.16 1x2l h LYS 32 Cb 0.17 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.44 1x2l h LYS 32 CO -0.17 0.11 0.00 0.72 -0.57 0.00 0.00 179.45 179.54 1x2l n HIS 33 N -4.41 0.01 -3.15 -1.35 8.25 -1.13 -5.05 115.22 108.39 1x2l n HIS 33 Ca 0.13 -0.36 -0.21 0.00 -0.26 0.00 0.00 57.72 57.02 1x2l n HIS 33 Cb 0.63 -0.04 0.02 0.00 1.12 0.00 0.00 29.99 31.72 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 -0.34 -6.87 -4.30 0.41 4.13 -0.23 -4.98 115.26 103.09 1x2l n ASN 34 Ca 0.00 0.20 -0.31 0.00 1.68 0.00 0.00 54.58 56.15 1x2l n ASN 34 Cb 0.19 -3.76 -0.16 0.00 -1.54 0.00 0.00 39.78 34.50 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 -2.16 2.11 0.10 2.41 1.01 0.70 -4.98 121.20 120.40 1x2l s ILE 35 Ca 0.29 -1.06 -0.30 0.00 0.00 0.00 0.00 60.65 59.58 1x2l s ILE 35 Cb -0.05 -1.75 -0.06 0.00 0.01 0.00 0.00 42.46 40.60 1x2l s ILE 35 CO 0.82 0.57 1.08 -0.83 0.00 0.00 0.00 174.94 176.58 1x2l s GLY 36 N -0.36 2.77 0.49 6.18 0.00 -1.26 -4.61 107.32 110.53 1x2l s GLY 36 Ca 0.02 0.73 0.22 0.00 0.00 0.00 0.00 44.72 45.69 1x2l s GLY 36 CO 0.02 1.73 1.95 1.46 0.00 0.00 0.00 173.10 178.26 1x2l h GLN 37 N 5.96 0.17 -0.23 2.90 4.20 -1.99 -1.86 115.11 124.26 1x2l h GLN 37 Ca -0.43 -0.01 0.02 0.00 0.06 0.00 0.00 58.65 58.30 1x2l h GLN 37 Cb 1.21 -0.04 -0.02 0.00 0.30 0.00 0.00 27.48 28.93 1x2l h GLN 37 CO 0.75 0.11 0.07 -0.09 -0.67 0.00 0.00 178.83 179.00 1x2l h ARG 38 N 0.17 0.17 0.02 1.46 2.43 -1.93 -0.56 114.38 116.15 1x2l h ARG 38 Ca 0.32 -0.01 -0.00 0.00 -0.81 0.00 0.00 59.98 59.48 1x2l h ARG 38 Cb 1.04 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.55 1x2l h ARG 38 CO -0.05 0.11 -0.01 0.28 -1.51 0.00 0.00 179.97 178.79 1x2l h VAL 39 N 0.18 0.99 -0.96 0.20 2.07 -1.74 0.25 116.25 117.24 1x2l h VAL 39 Ca 0.10 -0.03 0.07 0.00 0.82 0.00 0.00 66.70 67.66 1x2l h VAL 39 Cb 0.07 1.01 -0.07 0.00 -1.52 0.00 0.00 31.29 30.78 1x2l h VAL 39 CO -0.11 0.01 0.61 0.15 0.02 0.00 0.00 177.57 178.25 1x2l h PHE 40 N -0.04 1.13 -0.13 1.57 3.57 -1.54 -1.04 116.94 120.45 1x2l h PHE 40 Ca -0.00 0.03 -0.15 0.00 3.53 0.00 0.00 57.97 61.38 1x2l h PHE 40 Cb 0.04 -0.37 -0.01 0.00 2.79 0.00 0.00 35.95 38.40 1x2l h PHE 40 CO -0.07 0.57 -0.55 0.78 -2.23 0.00 0.00 178.31 176.80 1x2l h GLY 41 N 1.09 0.42 1.24 2.40 0.00 -0.52 -0.22 103.07 107.48 1x2l h GLY 41 Ca 0.42 -0.49 -0.16 0.00 0.00 0.00 0.00 47.33 47.10 1x2l h GLY 41 CO -0.18 0.44 -0.42 0.84 0.00 0.00 0.00 176.54 177.21 1x2l h HIS 42 N 0.29 0.99 0.00 5.60 -0.00 0.35 0.58 115.15 122.96 1x2l h HIS 42 Ca 0.00 -0.31 -0.05 0.00 -0.00 0.00 0.00 60.37 60.02 1x2l h HIS 42 Cb 1.06 -0.21 -0.01 0.00 -0.00 0.00 0.00 27.41 28.26 1x2l h HIS 42 CO 0.03 1.10 -1.03 0.66 -0.00 0.00 0.00 177.93 178.69 1x2l n TYR 43 N -4.04 0.23 -0.04 5.26 4.02 -0.48 -3.39 117.16 118.74 1x2l n TYR 43 Ca -0.02 0.10 -0.14 0.00 -0.01 0.00 0.00 57.90 57.83 1x2l n TYR 43 Cb 0.56 -0.62 -0.09 0.00 -0.02 0.00 0.00 39.34 39.16 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 -1.00 1.43 0.13 -0.72 2.07 -1.25 -3.35 116.25 113.56 1x2l h VAL 44 Ca -0.07 -1.56 -0.36 0.00 0.82 0.00 0.00 66.70 65.53 1x2l h VAL 44 Cb 0.95 2.28 -0.01 0.00 -1.52 0.00 0.00 31.29 33.00 1x2l h VAL 44 CO -0.04 0.44 -1.93 -0.07 0.02 0.00 0.00 177.57 175.99 1x2l h LEU 45 N -0.26 0.44 0.18 2.57 3.38 -1.52 -3.47 115.31 116.63 1x2l h LEU 45 Ca -0.01 -0.94 -0.05 0.00 0.09 0.00 0.00 57.88 56.97 1x2l h LEU 45 Cb 0.81 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.40 1x2l h LEU 45 CO 0.04 1.84 -0.05 0.61 0.09 0.00 0.00 178.44 180.97 1x2l n GLY 46 N 1.95 0.52 3.70 0.83 0.00 0.18 -4.86 105.19 107.52 1x2l n GLY 46 Ca -0.31 -0.92 -0.23 0.00 0.00 0.00 0.00 46.02 44.56 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 -0.64 3.40 0.68 0.99 1.43 0.36 -4.93 118.68 119.96 1x2l s LEU 47 Ca 0.00 -0.52 -0.16 0.00 -1.03 0.00 0.00 54.13 52.42 1x2l s LEU 47 Cb 0.00 -1.92 0.01 0.00 0.03 0.00 0.00 46.19 44.30 1x2l s LEU 47 CO 0.00 -0.01 1.21 -0.44 0.23 0.00 0.00 176.35 177.33 1x2l s SER 48 N -3.73 4.61 0.25 2.29 0.01 -1.26 -3.83 113.70 112.04 1x2l s SER 48 Ca 0.32 2.36 -0.03 0.00 1.31 0.00 0.00 55.95 59.90 1x2l s SER 48 Cb -0.07 -2.59 0.45 0.00 0.21 0.00 0.00 66.02 64.02 1x2l s SER 48 CO 0.22 -1.98 1.77 -0.61 0.41 0.00 0.00 173.24 173.04 1x2l h GLN 49 N 0.16 0.62 0.00 12.44 4.15 -1.93 -1.09 115.11 129.45 1x2l h GLN 49 Ca -0.49 -0.04 0.00 0.00 0.77 0.00 0.00 58.65 58.90 1x2l h GLN 49 Cb 1.30 -0.14 0.00 0.00 0.21 0.00 0.00 27.48 28.85 1x2l h GLN 49 CO 0.52 0.41 -0.23 0.41 -1.93 0.00 0.00 178.83 178.01 1x2l n GLY 50 N -1.32 -1.40 0.05 2.39 0.00 -1.26 -1.98 105.19 101.67 1x2l n GLY 50 Ca 0.15 -0.20 -0.02 0.00 0.00 0.00 0.00 46.02 45.94 1x2l n GLY 50 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1x2l h SER 51 N 0.00 -0.10 -0.87 1.61 0.02 -1.56 -3.17 113.55 109.49 1x2l h SER 51 Ca 0.00 0.00 0.09 0.00 -0.84 0.00 0.00 61.79 61.05 1x2l h SER 51 Cb 0.52 0.02 -0.06 0.00 0.14 0.00 0.00 62.40 63.02 1x2l h SER 51 CO 0.00 -0.04 0.56 -0.37 -1.14 0.00 0.00 176.83 175.84 1x2l h VAL 52 N -0.17 0.97 -0.73 2.27 -1.51 -1.47 0.13 116.25 115.74 1x2l h VAL 52 Ca -0.01 -0.29 0.01 0.00 -1.23 0.00 0.00 66.70 65.18 1x2l h VAL 52 Cb 0.09 0.04 -0.04 0.00 -2.13 0.00 0.00 31.29 29.25 1x2l h VAL 52 CO 0.02 0.16 0.48 0.77 -1.23 0.00 0.00 177.57 177.76 1x2l h SER 53 N 0.85 0.82 -0.48 4.19 4.64 -1.57 0.03 113.55 122.03 1x2l h SER 53 Ca 0.40 -0.02 0.07 0.00 -0.47 0.00 0.00 61.79 61.77 1x2l h SER 53 Cb 0.40 -0.20 -0.06 0.00 -0.31 0.00 0.00 62.40 62.23 1x2l h SER 53 CO -0.16 0.59 0.15 -0.08 -0.87 0.00 0.00 176.83 176.45 1x2l h GLU 54 N 0.97 0.30 -0.61 4.77 4.81 -0.96 0.11 114.58 123.97 1x2l h GLU 54 Ca 0.27 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.49 1x2l h GLU 54 Cb -0.10 -0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.18 1x2l h GLU 54 CO -0.06 0.20 0.40 0.82 -0.73 0.00 0.00 179.01 179.63 1x2l h ILE 55 N 0.31 1.16 -0.18 2.32 2.04 -0.47 -0.01 117.51 122.67 1x2l h ILE 55 Ca 0.23 -0.30 -0.15 0.00 1.00 0.00 0.00 64.86 65.64 1x2l h ILE 55 Cb 0.27 0.27 -0.01 0.00 -0.74 0.00 0.00 36.82 36.61 1x2l h ILE 55 CO -0.26 0.15 -0.52 -0.07 0.00 0.00 0.00 178.15 177.45 1x2l h LEU 56 N 0.82 0.57 0.09 1.44 3.38 -0.66 -2.38 115.31 118.57 1x2l h LEU 56 Ca 0.22 -0.29 -0.00 0.00 0.09 0.00 0.00 57.88 57.89 1x2l h LEU 56 Cb -0.09 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.50 1x2l h LEU 56 CO -0.05 0.99 -0.04 0.00 0.09 0.00 0.00 178.44 179.43 1x2l h ALA 57 N 1.03 -0.12 -2.65 1.53 0.00 -0.40 -3.40 119.26 115.25 1x2l h ALA 57 Ca 0.01 -0.23 -0.60 0.00 0.00 0.00 0.00 54.91 54.09 1x2l h ALA 57 Cb 1.05 0.05 -0.39 0.00 0.00 0.00 0.00 17.79 18.49 1x2l h ALA 57 CO 0.10 -0.32 -0.83 1.03 0.00 0.00 0.00 179.25 179.23 1x2l s ARG 58 N -4.15 1.35 -0.74 0.00 0.52 -0.05 -5.07 118.95 110.82 1x2l s ARG 58 Ca -0.15 -2.38 -0.26 0.00 -0.52 0.00 0.00 55.73 52.42 1x2l s ARG 58 Cb 0.01 -2.06 -0.04 0.00 0.52 0.00 0.00 34.95 33.39 1x2l s ARG 58 CO 0.61 -1.32 1.92 -1.25 0.02 0.00 0.00 175.30 175.28 1x2l s PRO 59 N -0.25 2.56 0.80 3.54 0.04 -0.90 -4.66 135.00 136.13 1x2l s PRO 59 Ca 0.28 0.25 -0.13 0.00 0.04 0.00 0.00 61.00 61.44 1x2l s PRO 59 Cb -0.03 -4.69 0.08 0.00 0.04 0.00 0.00 34.50 29.90 1x2l s PRO 59 CO -0.15 -3.06 1.18 0.15 0.04 0.00 0.00 177.00 175.16 1x2l s LYS 60 N 7.10 1.73 0.70 4.56 1.02 -1.26 -4.58 119.74 129.01 1x2l s LYS 60 Ca 0.70 1.66 -0.16 0.00 0.02 0.00 0.00 55.97 58.18 1x2l s LYS 60 Cb -0.10 -1.80 0.02 0.00 -0.52 0.00 0.00 37.83 35.43 1x2l s LYS 60 CO 0.11 -2.12 1.24 -1.25 -0.92 0.00 0.00 175.35 172.41 1x2l s PRO 61 N -4.23 2.30 0.18 -1.68 0.05 -1.26 -4.77 135.00 125.59 1x2l s PRO 61 Ca 0.71 1.87 -0.13 0.00 0.05 0.00 0.00 61.00 63.50 1x2l s PRO 61 Cb -0.26 -1.84 0.17 0.00 0.05 0.00 0.00 34.50 32.62 1x2l s PRO 61 CO 0.51 -1.74 1.72 2.35 0.05 0.00 0.00 177.00 179.88 1x2l h TRP 62 N 0.04 0.14 0.00 0.56 2.91 -1.93 0.98 115.95 118.65 1x2l h TRP 62 Ca -0.49 0.03 0.00 0.00 1.13 0.00 0.00 58.89 59.56 1x2l h TRP 62 Cb 1.31 0.01 0.00 0.00 -0.51 0.00 0.00 29.16 29.97 1x2l h TRP 62 CO 0.45 -0.01 0.00 2.89 -1.03 0.00 0.00 178.44 180.74 1x2l n ARG 63 N -5.12 0.18 -0.00 2.65 0.00 -1.26 -0.94 116.66 112.17 1x2l n ARG 63 Ca 0.05 0.00 0.07 0.00 -0.00 0.00 0.00 57.85 57.96 1x2l n ARG 63 Cb 0.23 -1.32 -0.09 0.00 -0.00 0.00 0.00 32.46 31.29 1x2l n ARG 63 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.63 179.26 1x2l n LYS 64 N -0.82 1.76 -3.51 2.89 4.76 0.33 -5.04 118.16 118.53 1x2l n LYS 64 Ca 0.03 -0.05 -0.31 0.00 -2.87 0.00 0.00 58.31 55.10 1x2l n LYS 64 Cb 0.01 -1.21 -0.05 0.00 -1.84 0.00 0.00 35.03 31.95 1x2l n LYS 64 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1x2l s LEU 65 N -3.14 4.20 0.00 -0.35 1.43 -0.11 -4.99 118.68 115.72 1x2l s LEU 65 Ca 0.01 0.77 0.02 0.00 -1.03 0.00 0.00 54.13 53.91 1x2l s LEU 65 Cb 0.10 -3.53 0.14 0.00 0.03 0.00 0.00 46.19 42.93 1x2l s LEU 65 CO 0.56 -0.04 0.98 1.07 0.23 0.00 0.00 176.35 179.15 1x2l n THR 66 N -0.12 0.00 -0.18 5.49 5.66 -1.26 -4.80 114.28 119.07 1x2l n THR 66 Ca -0.01 -1.70 -0.02 0.00 -3.05 0.00 0.00 64.05 59.27 1x2l n THR 66 Cb 0.52 -0.79 0.06 0.00 -1.55 0.00 0.00 70.33 68.56 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 -0.45 0.49 0.00 1.08 2.07 -1.98 0.26 116.25 117.73 1x2l h VAL 67 Ca -0.33 -0.01 -0.04 0.00 0.82 0.00 0.00 66.70 67.14 1x2l h VAL 67 Cb 1.26 0.45 -0.01 0.00 -1.52 0.00 0.00 31.29 31.48 1x2l h VAL 67 CO 0.37 0.01 -0.20 0.11 0.02 0.00 0.00 177.57 177.88 1x2l h LYS 68 N 0.04 0.00 -0.37 1.57 1.79 -2.00 -0.62 116.57 116.98 1x2l h LYS 68 Ca 0.27 0.00 -0.16 0.00 -2.18 0.00 0.00 60.65 58.57 1x2l h LYS 68 Cb 0.41 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.06 1x2l h LYS 68 CO -0.52 0.20 -0.41 0.78 -1.08 0.00 0.00 179.45 178.42 1x2l h GLY 69 N 0.75 1.01 2.00 3.86 0.00 -0.99 -3.27 103.07 106.43 1x2l h GLY 69 Ca -0.00 -1.06 -0.10 0.00 0.00 0.00 0.00 47.33 46.17 1x2l h GLY 69 CO 0.03 0.95 -0.48 0.50 0.00 0.00 0.00 176.54 177.54 1x2l h LYS 70 N 0.75 0.00 -0.88 4.80 1.57 -0.25 -3.38 116.57 119.17 1x2l h LYS 70 Ca 0.05 0.00 0.14 0.00 -1.87 0.00 0.00 60.65 58.97 1x2l h LYS 70 Cb 1.00 0.00 -0.15 0.00 0.08 0.00 0.00 32.23 33.17 1x2l h LYS 70 CO 0.10 0.48 -0.38 1.49 -0.57 0.00 0.00 179.45 180.57 1x2l h GLU 71 N 0.00 -0.05 0.85 3.15 4.81 -1.18 -0.08 114.58 122.08 1x2l h GLU 71 Ca -0.00 0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 59.19 1x2l h GLU 71 Cb 1.23 0.01 0.01 0.00 0.63 0.00 0.00 28.75 30.63 1x2l h GLU 71 CO 0.06 -0.03 -0.42 -1.00 -0.73 0.00 0.00 179.01 176.89 1x2l h PRO 72 N -0.05 -1.12 -0.59 0.92 0.13 -1.79 -3.16 132.00 126.35 1x2l h PRO 72 Ca 0.31 0.08 0.10 0.00 -0.87 0.00 0.00 66.00 65.62 1x2l h PRO 72 Cb 0.58 0.25 -0.03 0.00 0.13 0.00 0.00 31.00 31.93 1x2l h PRO 72 CO -0.90 -0.74 0.40 0.74 -0.23 0.00 0.00 178.00 177.26 1x2l h PHE 73 N -1.16 0.39 0.67 1.56 0.04 -1.30 0.45 116.94 117.59 1x2l h PHE 73 Ca -0.12 0.01 -0.03 0.00 2.80 0.00 0.00 57.97 60.64 1x2l h PHE 73 Cb 0.90 -0.13 -0.01 0.00 2.20 0.00 0.00 35.95 38.91 1x2l h PHE 73 CO -0.03 0.18 -0.42 0.82 -0.60 0.00 0.00 178.31 178.26 1x2l h ILE 74 N 0.36 0.15 -0.23 -0.55 2.04 -1.22 -0.16 117.51 117.90 1x2l h ILE 74 Ca 0.27 0.00 0.06 0.00 1.00 0.00 0.00 64.86 66.19 1x2l h ILE 74 Cb 0.59 0.15 -0.06 0.00 -0.74 0.00 0.00 36.82 36.75 1x2l h ILE 74 CO -0.07 0.00 -0.18 0.11 0.00 0.00 0.00 178.15 178.00 1x2l h LYS 75 N -1.03 -0.18 -0.22 2.37 1.57 -0.97 -2.02 116.57 116.09 1x2l h LYS 75 Ca -0.08 0.01 0.02 0.00 -1.87 0.00 0.00 60.65 58.73 1x2l h LYS 75 Cb 0.84 0.04 -0.03 0.00 0.08 0.00 0.00 32.23 33.16 1x2l h LYS 75 CO 0.08 -0.12 0.07 0.52 -0.57 0.00 0.00 179.45 179.43 1x2l h MET 76 N -0.18 0.16 -0.76 3.15 2.86 -0.93 0.01 114.93 119.23 1x2l h MET 76 Ca 0.13 -0.01 0.03 0.00 -2.06 0.00 0.00 59.70 57.79 1x2l h MET 76 Cb 0.39 -0.04 -0.04 0.00 0.06 0.00 0.00 31.60 31.96 1x2l h MET 76 CO -0.34 0.11 0.48 -0.22 1.06 0.00 0.00 176.91 178.00 1x2l h LYS 77 N 0.17 0.93 -0.09 1.72 3.64 -0.63 -2.13 116.57 120.17 1x2l h LYS 77 Ca 0.10 -0.06 -0.14 0.00 -1.27 0.00 0.00 60.65 59.29 1x2l h LYS 77 Cb 0.08 -0.21 -0.01 0.00 -0.41 0.00 0.00 32.23 31.68 1x2l h LYS 77 CO -0.11 0.61 -0.55 1.96 -2.27 0.00 0.00 179.45 179.09 1x2l h GLN 78 N 0.95 0.26 -0.37 1.90 1.08 -1.09 -2.98 115.11 114.86 1x2l h GLN 78 Ca 0.30 -0.16 0.01 0.00 -1.45 0.00 0.00 58.65 57.35 1x2l h GLN 78 Cb -0.01 0.02 -0.02 0.00 -0.05 0.00 0.00 27.48 27.42 1x2l h GLN 78 CO -0.10 0.74 0.22 0.35 -0.95 0.00 0.00 178.83 179.09 1x2l h PHE 79 N 0.20 0.41 0.00 2.96 3.04 -0.46 -2.33 116.94 120.76 1x2l h PHE 79 Ca 0.00 0.01 -0.01 0.00 3.98 0.00 0.00 57.97 61.95 1x2l h PHE 79 Cb 1.03 -0.13 -0.00 0.00 2.56 0.00 0.00 35.95 39.41 1x2l h PHE 79 CO 0.02 0.24 -0.05 -0.07 -2.02 0.00 0.00 178.31 176.44 1x2l h LEU 80 N 0.45 0.00 -0.29 0.59 3.38 -1.25 -2.68 115.31 115.51 1x2l h LEU 80 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 1x2l h LEU 80 Cb -0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1x2l h LEU 80 CO -0.06 0.05 0.00 -1.20 0.09 0.00 0.00 178.44 177.31 1x2l n SER 81 N -3.25 0.45 -3.37 -0.43 7.64 -0.88 -4.52 113.62 109.26 1x2l n SER 81 Ca -0.01 -1.24 -0.15 0.00 1.01 0.00 0.00 58.87 58.48 1x2l n SER 81 Cb 0.24 -0.01 -0.09 0.00 -1.01 0.00 0.00 64.21 63.35 1x2l n SER 81 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1x2l s ASP 82 N -1.89 1.34 0.61 6.43 2.15 -1.01 -5.04 116.67 119.27 1x2l s ASP 82 Ca 0.41 -0.76 0.37 0.00 0.43 0.00 0.00 52.55 53.00 1x2l s ASP 82 Cb 0.20 0.65 2.02 0.00 -0.30 0.00 0.00 42.92 45.49 1x2l s ASP 82 CO 0.32 -0.37 2.26 -0.08 -0.17 0.00 0.00 175.17 177.13 1x2l h GLU 83 N 8.12 0.00 -0.09 4.34 4.81 -1.79 -0.84 114.58 129.13 1x2l h GLU 83 Ca -0.10 0.00 0.02 0.00 -0.13 0.00 0.00 59.36 59.15 1x2l h GLU 83 Cb 1.08 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.46 1x2l h GLU 83 CO 0.31 0.02 0.15 1.96 -0.73 0.00 0.00 179.01 180.72 1x2l h GLN 84 N 0.00 0.00 -0.20 1.92 1.08 -1.96 -1.50 115.11 114.46 1x2l h GLN 84 Ca -0.00 0.00 -0.02 0.00 -1.45 0.00 0.00 58.65 57.18 1x2l h GLN 84 Cb 0.11 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.53 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 0.29 0.44 1.46 2.35 -1.42 -1.08 115.58 117.63 1x2l h ASN 85 Ca 0.04 -0.23 -0.14 0.00 -0.55 0.00 0.00 56.30 55.42 1x2l h ASN 85 Cb 0.35 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.63 1x2l h ASN 85 CO -0.00 0.44 -0.61 1.62 -1.65 0.00 0.00 177.43 177.23 1x2l h VAL 86 N 0.13 1.40 0.00 2.81 3.04 -1.48 -1.47 116.25 120.69 1x2l h VAL 86 Ca 0.06 -2.03 -0.03 0.00 -1.01 0.00 0.00 66.70 63.70 1x2l h VAL 86 Cb 0.26 2.05 -0.00 0.00 -2.01 0.00 0.00 31.29 31.58 1x2l h VAL 86 CO 0.00 0.59 -0.15 -0.07 -1.01 0.00 0.00 177.57 176.94 1x2l h LEU 87 N 0.13 0.00 0.15 3.16 3.38 -1.32 -1.91 115.31 118.89 1x2l h LEU 87 Ca -0.01 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.67 1x2l h LEU 87 Cb 1.11 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.86 1x2l h LEU 87 CO 0.09 0.15 -1.38 0.00 0.09 0.00 0.00 178.44 177.38 1x2l h ALA 88 N 1.85 0.11 -0.49 1.53 0.00 -0.86 -3.34 119.26 118.06 1x2l h ALA 88 Ca -0.00 -0.96 -0.09 0.00 0.00 0.00 0.00 54.91 53.86 1x2l h ALA 88 Cb 0.60 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 1x2l h ALA 88 CO 0.02 0.99 -0.06 -0.07 0.00 0.00 0.00 179.25 180.12 1x2l h LEU 89 N 0.08 0.86 -1.22 0.00 -0.00 -0.60 -1.97 115.31 112.45 1x2l h LEU 89 Ca -0.19 -0.25 -0.04 0.00 -0.00 0.00 0.00 57.88 57.40 1x2l h LEU 89 Cb 2.02 -0.23 -0.02 0.00 -0.00 0.00 0.00 40.66 42.43 1x2l h LEU 89 CO 0.20 0.96 0.13 0.08 -0.00 0.00 0.00 178.44 179.80 1x2l h ARG 90 N 0.80 0.67 -0.16 1.13 0.11 -1.52 -2.24 114.38 113.15 1x2l h ARG 90 Ca 0.14 -0.11 0.04 0.00 0.10 0.00 0.00 59.98 60.15 1x2l h ARG 90 Cb 0.57 -0.11 -0.05 0.00 1.11 0.00 0.00 29.97 31.49 1x2l h ARG 90 CO 0.03 0.60 -0.13 1.15 0.10 0.00 0.00 179.97 181.72 1x2l h THR 91 N 0.65 0.64 -0.94 0.08 2.02 -1.48 -1.96 112.91 111.92 1x2l h THR 91 Ca 0.15 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.35 1x2l h THR 91 Cb 0.22 0.64 -0.05 0.00 -1.74 0.00 0.00 68.15 67.22 1x2l h THR 91 CO -0.01 0.00 0.62 0.40 0.37 0.00 0.00 175.52 176.91 1x2l h ILE 92 N -0.13 1.22 -0.29 3.11 2.04 -1.21 -0.46 117.51 121.79 1x2l h ILE 92 Ca 0.10 -0.43 -0.03 0.00 1.00 0.00 0.00 64.86 65.50 1x2l h ILE 92 Cb 0.29 -0.14 -0.01 0.00 -0.74 0.00 0.00 36.82 36.21 1x2l h ILE 92 CO -0.25 0.23 0.07 -0.61 0.00 0.00 0.00 178.15 177.59 1x2l h GLN 93 N 1.25 0.47 -0.60 2.37 5.75 -0.96 -2.35 115.11 121.04 1x2l h GLN 93 Ca 0.35 -0.11 -0.07 0.00 -0.15 0.00 0.00 58.65 58.67 1x2l h GLN 93 Cb -0.11 -0.06 -0.03 0.00 1.07 0.00 0.00 27.48 28.35 1x2l h GLN 93 CO -0.08 0.55 0.09 -0.24 -2.65 0.00 0.00 178.83 176.50 1x2l h VAL 94 N 0.31 1.25 0.00 2.39 3.04 -0.98 -2.92 116.25 119.33 1x2l h VAL 94 Ca 0.09 -0.99 0.00 0.00 -1.01 0.00 0.00 66.70 64.80 1x2l h VAL 94 Cb 0.29 0.69 0.00 0.00 -2.01 0.00 0.00 31.29 30.26 1x2l h VAL 94 CO 0.00 0.36 0.00 0.54 -1.01 0.00 0.00 177.57 177.47 1x2l n ARG 95 N -4.22 0.84 -1.75 4.17 1.74 -0.21 -4.88 116.66 112.35 1x2l n ARG 95 Ca 0.04 0.00 -0.32 0.00 -0.77 0.00 0.00 57.85 56.80 1x2l n ARG 95 Cb 0.28 -1.25 0.04 0.00 -1.02 0.00 0.00 32.46 30.51 1x2l n ARG 95 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1x2l s SER 96 N 0.41 5.27 0.59 0.55 0.15 -0.93 -4.54 113.70 115.20 1x2l s SER 96 Ca 0.00 1.86 0.00 0.00 0.70 0.00 0.00 55.95 58.51 1x2l s SER 96 Cb 0.00 -2.53 0.00 0.00 -1.71 0.00 0.00 66.02 61.78 1x2l s SER 96 CO 0.00 -1.52 0.00 0.61 1.20 0.00 0.00 173.24 173.53 1x2l n GLY 97 N -0.98 -0.81 3.57 9.45 0.00 -1.26 -4.48 105.19 110.67 1x2l n GLY 97 Ca 0.09 -1.11 -0.17 0.00 0.00 0.00 0.00 46.02 44.83 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 1.73 -0.41 1.61 0.04 -1.26 -4.80 135.00 131.91 1x2l s PRO 98 Ca 0.00 0.04 0.03 0.00 0.04 0.00 0.00 61.00 61.11 1x2l s PRO 98 Cb 0.00 -4.91 0.16 0.00 0.04 0.00 0.00 34.50 29.79 1x2l s PRO 98 CO 0.00 -4.47 0.30 0.45 0.04 0.00 0.00 177.00 173.33 1x2l s SER 99 N 9.58 2.08 0.00 6.66 0.15 -1.26 -5.09 113.70 125.82 1x2l s SER 99 Ca 0.85 -2.82 0.00 0.00 0.70 0.00 0.00 55.95 54.67 1x2l s SER 99 Cb -0.09 -0.49 0.00 0.00 -1.71 0.00 0.00 66.02 63.73 1x2l s SER 99 CO 0.09 -0.21 0.00 -0.24 1.20 0.00 0.00 173.24 174.08 1x2l n SER 100 N 3.19 0.00 -0.00 5.45 2.88 -1.26 -4.95 113.62 118.92 1x2l n SER 100 Ca 0.23 -0.45 0.00 0.00 -1.33 0.00 0.00 58.87 57.33 1x2l n SER 100 Cb 0.44 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.90 1x2l n SER 100 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42