#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a6l s PHE 2 N 0.00 3.48 -0.05 0.00 0.40 -1.26 -1.40 117.98 119.15 1a6l s PHE 2 Ca 0.00 0.33 0.03 0.00 -0.60 0.00 0.00 56.93 56.69 1a6l s PHE 2 Cb 0.00 -1.85 0.00 0.00 0.51 0.00 0.00 43.02 41.68 1a6l s PHE 2 CO 0.00 0.32 -0.14 0.08 0.70 0.00 0.00 175.22 176.19 1a6l s VAL 3 N -1.98 1.19 -0.06 -0.44 1.01 0.14 -4.70 120.40 115.56 1a6l s VAL 3 Ca 0.39 -0.56 -0.21 0.00 0.00 0.00 0.00 61.98 61.59 1a6l s VAL 3 Cb -0.11 -1.05 -0.04 0.00 0.00 0.00 0.00 36.38 35.18 1a6l s VAL 3 CO 0.30 0.36 0.61 -0.69 0.00 0.00 0.00 175.10 175.68 1a6l s VAL 4 N 0.28 5.05 0.00 2.92 1.01 -1.26 -2.05 120.40 126.35 1a6l s VAL 4 Ca -0.07 1.25 0.00 0.00 0.00 0.00 0.00 61.98 63.15 1a6l s VAL 4 Cb -0.12 -3.94 0.00 0.00 0.00 0.00 0.00 36.38 32.31 1a6l s VAL 4 CO 0.02 0.32 0.00 0.35 0.00 0.00 0.00 175.10 175.80 1a6l n THR 5 N 3.43 0.00 -0.33 3.92 -2.24 0.02 -4.89 114.28 114.19 1a6l n THR 5 Ca -0.05 0.00 0.24 0.00 -2.27 0.00 0.00 64.05 61.97 1a6l n THR 5 Cb 0.51 -0.43 0.47 0.00 -2.10 0.00 0.00 70.33 68.78 1a6l n THR 5 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 1a6l h ASP 6 N 0.00 0.36 0.71 3.42 3.58 -1.95 -2.42 116.42 120.13 1a6l h ASP 6 Ca 0.00 0.21 0.00 0.00 0.42 0.00 0.00 57.03 57.66 1a6l h ASP 6 Cb 0.00 0.20 0.00 0.00 1.72 0.00 0.00 39.33 41.25 1a6l h ASP 6 CO 0.00 -0.22 0.00 -3.20 -2.88 0.00 0.00 179.24 172.94 1a6l n ASN 7 N -5.14 0.00 0.08 2.28 5.15 -1.26 -1.61 115.26 114.75 1a6l n ASN 7 Ca 0.31 0.46 -0.02 0.00 -0.60 0.00 0.00 54.58 54.74 1a6l n ASN 7 Cb 1.00 -0.48 0.25 0.00 -0.53 0.00 0.00 39.78 40.02 1a6l n ASN 7 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1a6l s ILE 9 N -4.34 2.27 0.00 0.00 1.01 -0.64 -0.67 121.20 118.83 1a6l s ILE 9 Ca -0.05 0.20 0.00 0.00 0.00 0.00 0.00 60.65 60.80 1a6l s ILE 9 Cb 0.14 -3.13 0.00 0.00 0.01 0.00 0.00 42.46 39.48 1a6l s ILE 9 CO 0.77 0.02 0.00 0.29 0.00 0.00 0.00 174.94 176.02 1a6l n LYS 10 N 3.48 -1.07 0.01 2.79 5.02 -0.50 -4.78 118.16 123.11 1a6l n LYS 10 Ca 0.13 0.27 -0.01 0.00 -2.02 0.00 0.00 58.31 56.68 1a6l n LYS 10 Cb 0.37 -4.18 -0.00 0.00 -0.02 0.00 0.00 35.03 31.19 1a6l n LYS 10 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1a6l n LYS 12 N -3.07 -1.35 0.19 0.00 4.81 -0.29 -2.68 118.16 115.76 1a6l n LYS 12 Ca -0.02 0.25 0.15 0.00 -0.87 0.00 0.00 58.31 57.82 1a6l n LYS 12 Cb 0.06 -3.60 0.75 0.00 0.02 0.00 0.00 35.03 32.26 1a6l n LYS 12 CO 0.00 0.00 0.00 1.88 1.17 0.00 0.00 177.40 180.45 1a6l h TYR 13 N -2.10 0.00 -0.58 5.64 0.05 -1.91 -3.33 116.97 114.74 1a6l h TYR 13 Ca -0.67 0.00 -0.22 0.00 0.05 0.00 0.00 58.73 57.88 1a6l h TYR 13 Cb 1.39 0.00 -0.09 0.00 1.01 0.00 0.00 36.73 39.04 1a6l h TYR 13 CO 0.42 0.00 -0.20 0.00 -1.05 0.00 0.00 178.16 177.33 1a6l h ASP 15 N 0.00 0.13 -0.75 0.00 3.32 -1.89 -3.19 116.42 114.04 1a6l h ASP 15 Ca -0.22 -0.04 0.03 0.00 0.02 0.00 0.00 57.03 56.81 1a6l h ASP 15 Cb 1.14 -0.03 -0.04 0.00 0.22 0.00 0.00 39.33 40.61 1a6l h ASP 15 CO 0.33 0.47 0.49 0.00 -1.72 0.00 0.00 179.24 178.81 1a6l h VAL 17 N 0.93 0.58 -0.17 0.00 -1.51 -1.94 -2.54 116.25 111.60 1a6l h VAL 17 Ca 0.29 -0.75 -0.06 0.00 -1.23 0.00 0.00 66.70 64.95 1a6l h VAL 17 Cb 0.02 1.49 -0.01 0.00 -2.13 0.00 0.00 31.29 30.66 1a6l h VAL 17 CO -0.08 0.16 -0.15 -0.08 -1.23 0.00 0.00 177.57 176.19 1a6l h GLU 18 N 0.00 0.29 0.00 5.19 4.57 -1.62 -3.01 114.58 119.99 1a6l h GLU 18 Ca -0.00 -0.07 0.00 0.00 -1.18 0.00 0.00 59.36 58.10 1a6l h GLU 18 Cb 0.48 -0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.03 1a6l h GLU 18 CO 0.02 0.45 -1.11 1.55 -1.18 0.00 0.00 179.01 178.74 1a6l n VAL 19 N -4.24 0.33 -1.81 0.32 3.14 -0.96 -4.93 118.33 110.17 1a6l n VAL 19 Ca -0.00 -0.39 -0.42 0.00 -2.96 0.00 0.00 64.34 60.56 1a6l n VAL 19 Cb 0.30 -0.05 -0.03 0.00 -1.06 0.00 0.00 33.84 33.00 1a6l n VAL 19 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1a6l h PRO 21 N 10.63 0.00 -0.02 0.00 0.13 -1.91 -3.26 132.00 137.56 1a6l h PRO 21 Ca -0.44 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.69 1a6l h PRO 21 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1a6l h PRO 21 CO 0.95 0.00 0.00 1.33 -0.23 0.00 0.00 178.00 180.05 1a6l n VAL 22 N -2.38 0.43 -3.53 1.56 0.24 -1.26 -5.05 118.33 108.35 1a6l n VAL 22 Ca 0.04 -0.72 -0.21 0.00 -2.04 0.00 0.00 64.34 61.41 1a6l n VAL 22 Cb 0.37 0.80 0.05 0.00 -1.47 0.00 0.00 33.84 33.60 1a6l n VAL 22 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 1a6l n ASP 23 N -0.11 -3.71 -1.75 -1.34 8.00 -1.23 -4.93 116.55 111.48 1a6l n ASP 23 Ca 0.01 -0.80 -0.17 0.00 0.71 0.00 0.00 54.79 54.54 1a6l n ASP 23 Cb 0.14 -4.41 0.15 0.00 -0.02 0.00 0.00 41.12 36.99 1a6l n ASP 23 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1a6l s PHE 25 N -3.41 3.45 -0.01 0.00 0.40 -1.26 -1.16 117.98 116.00 1a6l s PHE 25 Ca 0.52 0.39 0.05 0.00 -0.60 0.00 0.00 56.93 57.30 1a6l s PHE 25 Cb 0.44 -1.87 -0.01 0.00 0.51 0.00 0.00 43.02 42.09 1a6l s PHE 25 CO 0.03 0.64 -0.16 0.71 0.70 0.00 0.00 175.22 177.14 1a6l s TYR 26 N -1.04 1.46 -0.20 0.36 1.51 -0.42 -1.76 117.35 117.24 1a6l s TYR 26 Ca 0.17 -0.28 -0.08 0.00 -1.01 0.00 0.00 57.07 55.87 1a6l s TYR 26 Cb -0.12 -0.93 -0.04 0.00 -0.11 0.00 0.00 41.96 40.76 1a6l s TYR 26 CO 0.06 -0.02 0.08 -2.00 -1.11 0.00 0.00 175.55 172.56 1a6l s GLU 27 N -0.43 3.94 0.41 -0.62 2.12 0.83 -1.48 118.70 123.47 1a6l s GLU 27 Ca 0.06 -0.35 0.07 0.00 0.36 0.00 0.00 54.97 55.11 1a6l s GLU 27 Cb -0.06 -3.30 -0.05 0.00 0.26 0.00 0.00 34.13 30.98 1a6l s GLU 27 CO -0.00 0.15 0.21 0.20 -0.54 0.00 0.00 175.26 175.28 1a6l s GLY 28 N 0.71 2.30 0.26 -1.50 0.00 -0.30 -4.05 107.32 104.74 1a6l s GLY 28 Ca 0.04 -2.08 -0.02 0.00 0.00 0.00 0.00 44.72 42.66 1a6l s GLY 28 CO 0.02 -1.88 1.69 -2.55 0.00 0.00 0.00 173.10 170.38 1a6l h PRO 29 N 1.37 0.31 0.00 2.90 0.11 -1.87 -3.29 132.00 131.53 1a6l h PRO 29 Ca -0.43 -0.02 -0.15 0.00 0.11 0.00 0.00 66.00 65.52 1a6l h PRO 29 Cb 1.25 -0.07 -0.32 0.00 0.11 0.00 0.00 31.00 31.97 1a6l h PRO 29 CO 0.68 0.21 -0.94 0.27 -0.21 0.00 0.00 178.00 178.00 1a6l n ASN 30 N -5.11 1.04 -3.48 -2.05 6.94 -1.26 -5.05 115.26 106.28 1a6l n ASN 30 Ca 0.17 -2.23 -0.11 0.00 -0.02 0.00 0.00 54.58 52.40 1a6l n ASN 30 Cb 0.52 -0.32 -0.02 0.00 -2.36 0.00 0.00 39.78 37.59 1a6l n ASN 30 CO 0.00 0.00 0.00 0.12 -1.03 0.00 0.00 177.26 176.35 1a6l s PHE 31 N -0.39 -0.44 0.11 -2.53 5.36 -1.24 -1.41 117.98 117.44 1a6l s PHE 31 Ca 0.33 0.35 0.09 0.00 -0.96 0.00 0.00 56.93 56.74 1a6l s PHE 31 Cb 0.37 0.53 -0.04 0.00 -0.34 0.00 0.00 43.02 43.54 1a6l s PHE 31 CO -0.15 -0.65 -0.23 -0.51 -1.46 0.00 0.00 175.22 172.22 1a6l s LEU 32 N -2.40 2.30 0.12 6.12 1.02 -1.26 -1.15 118.68 123.42 1a6l s LEU 32 Ca 0.02 -0.70 0.06 0.00 0.02 0.00 0.00 54.13 53.53 1a6l s LEU 32 Cb -0.01 -1.03 -0.04 0.00 0.02 0.00 0.00 46.19 45.13 1a6l s LEU 32 CO -0.08 0.12 -0.13 0.68 0.02 0.00 0.00 176.35 176.95 1a6l s VAL 33 N -1.09 1.28 -0.20 -1.59 -7.23 -0.55 -4.73 120.40 106.28 1a6l s VAL 33 Ca 0.10 -1.73 -0.09 0.00 -1.81 0.00 0.00 61.98 58.45 1a6l s VAL 33 Cb -0.10 -1.53 -0.05 0.00 0.56 0.00 0.00 36.38 35.27 1a6l s VAL 33 CO 0.05 -0.45 0.11 -0.63 -0.31 0.00 0.00 175.10 173.87 1a6l s ILE 34 N -2.24 5.20 -0.21 -0.62 1.01 -1.26 -1.31 121.20 121.78 1a6l s ILE 34 Ca 0.09 0.12 -0.29 0.00 0.00 0.00 0.00 60.65 60.57 1a6l s ILE 34 Cb -0.04 -3.37 -0.03 0.00 0.01 0.00 0.00 42.46 39.03 1a6l s ILE 34 CO 0.03 0.43 1.57 -2.28 0.00 0.00 0.00 174.94 174.68 1a6l s HIS 35 N 0.48 2.19 0.37 3.97 5.65 -0.31 -4.52 115.29 123.12 1a6l s HIS 35 Ca 0.06 0.57 0.23 0.00 0.25 0.00 0.00 55.06 56.18 1a6l s HIS 35 Cb -0.12 -3.94 1.20 0.00 -1.18 0.00 0.00 32.58 28.54 1a6l s HIS 35 CO -0.00 -2.83 1.98 -1.00 -0.65 0.00 0.00 174.74 172.24 1a6l h PRO 36 N 10.33 0.00 0.00 2.88 0.13 -1.90 -2.37 132.00 141.06 1a6l h PRO 36 Ca -0.33 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.72 1a6l h PRO 36 Cb 1.15 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.26 1a6l h PRO 36 CO 1.00 0.19 -0.40 -0.44 -0.23 0.00 0.00 178.00 178.12 1a6l h ASP 37 N 0.00 0.00 0.00 1.44 3.32 -1.99 -3.33 116.42 115.86 1a6l h ASP 37 Ca -0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1a6l h ASP 37 Cb 0.46 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.01 1a6l h ASP 37 CO 0.02 0.40 -1.64 -0.62 -1.72 0.00 0.00 179.24 175.68 1a6l n GLU 38 N -3.30 0.46 -2.26 3.56 1.02 -0.90 -4.94 120.64 114.28 1a6l n GLU 38 Ca 0.01 -0.13 -0.41 0.00 -0.02 0.00 0.00 57.16 56.61 1a6l n GLU 38 Cb 0.62 -1.50 -0.03 0.00 -0.02 0.00 0.00 31.44 30.51 1a6l n GLU 38 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1a6l n ILE 40 N 2.69 2.15 -3.61 0.00 -5.35 -1.26 -4.78 119.36 109.20 1a6l n ILE 40 Ca 0.06 -1.29 -0.27 0.00 -0.27 0.00 0.00 62.75 60.98 1a6l n ILE 40 Cb 0.43 -0.01 0.00 0.00 -1.74 0.00 0.00 39.64 38.33 1a6l n ILE 40 CO 0.00 0.00 0.00 0.47 -1.76 0.00 0.00 176.55 175.26 1a6l n ASP 41 N 0.93 -4.17 0.12 7.28 8.00 -1.26 -4.90 116.55 122.54 1a6l n ASP 41 Ca 0.26 -0.58 0.12 0.00 0.71 0.00 0.00 54.79 55.30 1a6l n ASP 41 Cb 0.99 -3.40 0.47 0.00 -0.02 0.00 0.00 41.12 39.16 1a6l n ASP 41 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1a6l n ALA 43 N -1.75 -0.10 0.20 0.00 0.00 -1.26 -4.87 120.51 112.73 1a6l n ALA 43 Ca 0.03 0.10 0.06 0.00 0.00 0.00 0.00 53.44 53.63 1a6l n ALA 43 Cb 0.24 -1.52 0.40 0.00 0.00 0.00 0.00 19.45 18.57 1a6l n ALA 43 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1a6l h LEU 44 N 0.00 0.00 -0.16 0.00 4.07 -1.94 -3.25 115.31 114.03 1a6l h LEU 44 Ca -0.13 0.00 -0.20 0.00 0.08 0.00 0.00 57.88 57.63 1a6l h LEU 44 Cb 1.00 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 42.71 1a6l h LEU 44 CO 0.19 0.34 -0.94 0.00 -1.08 0.00 0.00 178.44 176.95 1a6l h GLU 46 N 0.02 0.00 0.00 0.00 4.11 -1.90 -1.43 114.58 115.39 1a6l h GLU 46 Ca -0.03 0.00 -0.04 0.00 0.07 0.00 0.00 59.36 59.37 1a6l h GLU 46 Cb 1.63 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.88 1a6l h GLU 46 CO 0.13 0.45 -0.18 -1.35 0.07 0.00 0.00 179.01 178.12 1a6l h PRO 47 N 0.00 0.00 0.00 1.06 0.11 -1.78 -3.19 132.00 128.20 1a6l h PRO 47 Ca -0.00 0.00 -0.13 0.00 0.11 0.00 0.00 66.00 65.98 1a6l h PRO 47 Cb 1.04 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.13 1a6l h PRO 47 CO 0.06 0.18 -0.62 0.93 -0.21 0.00 0.00 178.00 178.34 1a6l h GLU 48 N 0.00 0.00 -6.26 1.05 4.39 -1.43 -3.45 114.58 108.88 1a6l h GLU 48 Ca -0.00 0.00 -0.56 0.00 0.34 0.00 0.00 59.36 59.14 1a6l h GLU 48 Cb 0.38 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.02 1a6l h GLU 48 CO 0.02 0.62 1.15 0.00 -1.16 0.00 0.00 179.01 179.64 1a6l h PRO 50 N 10.73 0.49 0.00 0.00 0.11 -1.92 -1.70 132.00 139.72 1a6l h PRO 50 Ca -0.37 -0.07 0.00 0.00 0.11 0.00 0.00 66.00 65.67 1a6l h PRO 50 Cb 1.17 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.19 1a6l h PRO 50 CO 0.98 0.45 0.00 0.00 -0.21 0.00 0.00 178.00 179.22 1a6l n ALA 51 N -2.48 2.63 -4.23 -0.75 0.00 -1.26 -4.90 120.51 109.51 1a6l n ALA 51 Ca 0.02 -0.19 -0.30 0.00 0.00 0.00 0.00 53.44 52.97 1a6l n ALA 51 Cb 0.17 -1.49 -0.09 0.00 0.00 0.00 0.00 19.45 18.04 1a6l n ALA 51 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1a6l n GLN 52 N -1.00 -0.92 0.01 0.00 1.13 -0.64 -4.84 117.38 111.12 1a6l n GLN 52 Ca 0.23 0.09 0.11 0.00 -1.94 0.00 0.00 57.00 55.49 1a6l n GLN 52 Cb 0.11 -3.48 0.05 0.00 0.11 0.00 0.00 30.24 27.03 1a6l n GLN 52 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1a6l n ALA 53 N -4.34 3.77 -2.61 -1.58 0.00 -1.26 -4.90 120.51 109.59 1a6l n ALA 53 Ca -0.27 -0.44 -0.38 0.00 0.00 0.00 0.00 53.44 52.36 1a6l n ALA 53 Cb 0.64 -0.96 -0.06 0.00 0.00 0.00 0.00 19.45 19.06 1a6l n ALA 53 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1a6l s ILE 54 N -3.09 5.16 0.04 0.00 1.01 -1.26 -0.80 121.20 122.26 1a6l s ILE 54 Ca 0.07 0.68 0.01 0.00 0.00 0.00 0.00 60.65 61.41 1a6l s ILE 54 Cb 0.16 -3.64 -0.03 0.00 0.01 0.00 0.00 42.46 38.97 1a6l s ILE 54 CO 0.79 0.57 -0.06 -0.36 0.00 0.00 0.00 174.94 175.88 1a6l s PHE 55 N -0.91 0.54 0.44 3.97 0.40 -0.87 -4.88 117.98 116.67 1a6l s PHE 55 Ca 0.21 -0.59 -0.24 0.00 -0.60 0.00 0.00 56.93 55.71 1a6l s PHE 55 Cb -0.15 -0.34 -0.08 0.00 0.51 0.00 0.00 43.02 42.96 1a6l s PHE 55 CO 0.10 -0.15 1.22 0.45 0.70 0.00 0.00 175.22 177.54 1a6l s SER 56 N -1.77 6.18 0.33 1.36 0.15 -1.26 0.26 113.70 118.94 1a6l s SER 56 Ca -0.09 2.44 0.11 0.00 0.70 0.00 0.00 55.95 59.11 1a6l s SER 56 Cb -0.07 -2.62 0.98 0.00 -1.71 0.00 0.00 66.02 62.61 1a6l s SER 56 CO -0.01 -0.92 1.64 -0.08 1.20 0.00 0.00 173.24 175.07 1a6l h GLU 57 N 2.25 0.21 -0.00 5.44 4.81 -1.56 0.86 114.58 126.59 1a6l h GLU 57 Ca -0.49 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 58.72 1a6l h GLU 57 Cb 1.25 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 30.58 1a6l h GLU 57 CO 0.61 0.14 -0.10 -0.40 -0.73 0.00 0.00 179.01 178.53 1a6l n ASP 58 N -5.17 0.38 -0.37 1.04 5.75 -1.26 -2.96 116.55 113.96 1a6l n ASP 58 Ca 0.29 -0.48 0.04 0.00 -0.01 0.00 0.00 54.79 54.63 1a6l n ASP 58 Cb 0.92 -0.11 0.05 0.00 -1.03 0.00 0.00 41.12 40.95 1a6l n ASP 58 CO 0.00 0.00 0.00 -0.62 -0.11 0.00 0.00 177.20 176.47 1a6l n GLU 59 N -1.03 0.55 -1.65 0.11 1.02 0.25 -5.01 120.64 114.87 1a6l n GLU 59 Ca 0.14 -1.14 -0.47 0.00 -0.02 0.00 0.00 57.16 55.67 1a6l n GLU 59 Cb 0.27 -1.18 -0.04 0.00 -0.02 0.00 0.00 31.44 30.47 1a6l n GLU 59 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1a6l n VAL 60 N 0.48 0.12 -1.28 2.62 0.31 -0.89 -4.87 118.33 114.82 1a6l n VAL 60 Ca 0.06 -0.03 -0.35 0.00 -0.01 0.00 0.00 64.34 64.00 1a6l n VAL 60 Cb 0.24 -1.34 0.09 0.00 -0.91 0.00 0.00 33.84 31.91 1a6l n VAL 60 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1a6l n PRO 61 N 3.02 0.38 -0.21 5.55 -0.02 -1.26 -4.86 135.00 137.59 1a6l n PRO 61 Ca 0.17 0.18 -0.07 0.00 -2.02 0.00 0.00 63.50 61.76 1a6l n PRO 61 Cb 0.27 -2.12 0.03 0.00 -0.02 0.00 0.00 33.50 31.66 1a6l n PRO 61 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1a6l h GLU 62 N -0.41 0.84 0.00 -0.52 4.22 -2.01 -1.72 114.58 114.97 1a6l h GLU 62 Ca -0.47 -0.09 0.00 0.00 0.08 0.00 0.00 59.36 58.88 1a6l h GLU 62 Cb 1.33 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 30.41 1a6l h GLU 62 CO 0.45 0.63 0.00 -0.40 -2.18 0.00 0.00 179.01 177.51 1a6l n ASP 63 N -4.58 0.00 -0.22 1.04 5.75 -1.26 -3.09 116.55 114.19 1a6l n ASP 63 Ca 0.04 -0.81 0.07 0.00 -0.01 0.00 0.00 54.79 54.08 1a6l n ASP 63 Cb 0.08 0.00 0.11 0.00 -1.03 0.00 0.00 41.12 40.27 1a6l n ASP 63 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32 1a6l n MET 64 N -0.86 0.95 0.29 0.11 2.81 -0.65 -4.82 117.12 114.94 1a6l n MET 64 Ca 0.11 -2.20 0.13 0.00 -1.81 0.00 0.00 57.70 53.93 1a6l n MET 64 Cb 0.05 -1.23 0.83 0.00 -0.71 0.00 0.00 33.22 32.16 1a6l n MET 64 CO 0.00 0.00 0.00 1.96 1.51 0.00 0.00 175.97 179.44 1a6l h GLN 65 N 0.05 0.00 -0.77 0.03 1.08 -1.52 -2.04 115.11 111.94 1a6l h GLN 65 Ca -0.00 0.00 0.11 0.00 -1.45 0.00 0.00 58.65 57.30 1a6l h GLN 65 Cb 1.11 0.00 -0.05 0.00 -0.05 0.00 0.00 27.48 28.49 1a6l h GLN 65 CO 0.00 0.00 0.50 0.93 -0.95 0.00 0.00 178.83 179.32 1a6l h GLU 66 N 0.00 0.62 0.00 1.46 3.07 -1.89 -2.79 114.58 115.06 1a6l h GLU 66 Ca -0.00 -0.04 -0.00 0.00 -0.50 0.00 0.00 59.36 58.82 1a6l h GLU 66 Cb 0.00 -0.14 -0.00 0.00 -0.84 0.00 0.00 28.75 27.77 1a6l h GLU 66 CO 0.00 0.41 -0.02 0.74 -1.40 0.00 0.00 179.01 178.75 1a6l h PHE 67 N 0.64 0.00 0.05 4.33 0.04 -1.72 -1.62 116.94 118.66 1a6l h PHE 67 Ca 0.36 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 61.13 1a6l h PHE 67 Cb 0.53 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.68 1a6l h PHE 67 CO -0.00 0.02 -0.02 0.82 -0.60 0.00 0.00 178.31 178.52 1a6l h ILE 68 N 0.00 1.17 -0.33 -0.55 2.04 -1.69 0.29 117.51 118.44 1a6l h ILE 68 Ca -0.00 -0.73 -0.15 0.00 1.00 0.00 0.00 64.86 64.99 1a6l h ILE 68 Cb 0.04 1.65 -0.01 0.00 -0.74 0.00 0.00 36.82 37.76 1a6l h ILE 68 CO 0.00 0.18 -0.38 -0.61 0.00 0.00 0.00 178.15 177.34 1a6l h GLN 69 N -0.39 0.77 -0.97 2.37 4.15 -1.66 -3.00 115.11 116.39 1a6l h GLN 69 Ca -0.01 -0.40 0.05 0.00 0.77 0.00 0.00 58.65 59.07 1a6l h GLN 69 Cb 0.35 0.01 -0.06 0.00 0.21 0.00 0.00 27.48 27.99 1a6l h GLN 69 CO 0.01 1.02 0.63 -0.07 -1.93 0.00 0.00 178.83 178.49 1a6l h LEU 70 N 0.64 1.02 -0.48 -2.39 3.38 -1.02 -1.47 115.31 114.98 1a6l h LEU 70 Ca 0.06 -0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.92 1a6l h LEU 70 Cb 0.93 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.44 1a6l h LEU 70 CO 0.09 0.68 -0.10 0.78 0.09 0.00 0.00 178.44 179.98 1a6l h ASN 71 N 1.18 0.93 -0.43 -0.43 -0.26 -0.87 -1.13 115.58 114.55 1a6l h ASN 71 Ca 0.40 -0.35 -0.03 0.00 -0.56 0.00 0.00 56.30 55.76 1a6l h ASN 71 Cb 0.09 -0.25 -0.02 0.00 -1.06 0.00 0.00 38.32 37.08 1a6l h ASN 71 CO -0.14 1.06 0.15 0.00 -1.06 0.00 0.00 177.43 177.45 1a6l h ALA 72 N 0.89 0.57 0.05 -0.83 0.00 -1.28 -2.01 119.26 116.64 1a6l h ALA 72 Ca 0.12 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 1a6l h ALA 72 Cb 0.65 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.27 1a6l h ALA 72 CO 0.04 0.20 -0.02 0.93 0.00 0.00 0.00 179.25 180.40 1a6l h GLU 73 N 0.56 -0.07 0.00 0.00 4.39 -1.22 -3.22 114.58 115.02 1a6l h GLU 73 Ca 0.14 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.79 1a6l h GLU 73 Cb 0.23 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 28.89 1a6l h GLU 73 CO -0.01 0.13 -0.29 -0.07 -1.16 0.00 0.00 179.01 177.62 1a6l h LEU 74 N -0.26 0.00 -1.77 1.33 3.38 -1.21 -2.61 115.31 114.18 1a6l h LEU 74 Ca -0.01 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.93 1a6l h LEU 74 Cb 0.23 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.98 1a6l h LEU 74 CO 0.01 0.29 -0.16 0.00 0.09 0.00 0.00 178.44 178.67 1a6l h ALA 75 N 1.71 1.48 0.00 1.53 0.00 -1.37 -0.60 119.26 122.00 1a6l h ALA 75 Ca -0.00 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.76 1a6l h ALA 75 Cb 0.79 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1a6l h ALA 75 CO 0.04 0.20 0.00 0.93 0.00 0.00 0.00 179.25 180.42 1a6l h GLU 76 N 0.00 0.00 0.00 0.00 4.39 -1.50 -3.37 114.58 114.09 1a6l h GLU 76 Ca -0.00 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.67 1a6l h GLU 76 Cb 0.34 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.98 1a6l h GLU 76 CO 0.02 0.00 -1.37 1.33 -1.16 0.00 0.00 179.01 177.83 1a6l n VAL 77 N -2.70 0.09 -2.81 3.13 0.24 -0.35 -5.03 118.33 110.90 1a6l n VAL 77 Ca 0.04 -0.20 -0.29 0.00 -2.04 0.00 0.00 64.34 61.86 1a6l n VAL 77 Cb 0.46 0.12 -0.02 0.00 -1.47 0.00 0.00 33.84 32.92 1a6l n VAL 77 CO 0.00 0.00 0.00 0.26 -2.14 0.00 0.00 176.83 174.95 1a6l s TRP 78 N -2.46 3.50 0.45 6.34 0.51 -0.52 -5.08 118.94 121.68 1a6l s TRP 78 Ca -0.03 0.95 -0.22 0.00 -2.12 0.00 0.00 56.10 54.68 1a6l s TRP 78 Cb 0.04 -2.38 -0.08 0.00 -0.81 0.00 0.00 33.47 30.24 1a6l s TRP 78 CO 0.31 -0.14 1.08 -1.25 -0.51 0.00 0.00 176.95 176.43 1a6l s PRO 79 N -4.11 3.90 0.17 4.98 0.04 -1.26 -4.73 135.00 134.00 1a6l s PRO 79 Ca 0.50 1.54 -0.31 0.00 0.04 0.00 0.00 61.00 62.76 1a6l s PRO 79 Cb -0.10 -2.34 -0.09 0.00 0.04 0.00 0.00 34.50 32.00 1a6l s PRO 79 CO 0.36 -0.38 1.45 1.21 0.04 0.00 0.00 177.00 179.68 1a6l s ASN 80 N -1.65 6.72 -0.22 6.66 3.04 -1.26 -0.12 114.94 128.11 1a6l s ASN 80 Ca 0.63 2.50 -0.02 0.00 0.04 0.00 0.00 52.86 56.01 1a6l s ASN 80 Cb -0.22 -2.60 0.01 0.00 -1.54 0.00 0.00 41.25 36.90 1a6l s ASN 80 CO 0.27 -0.70 -0.08 -0.51 -3.04 0.00 0.00 177.10 173.03 1a6l s ILE 81 N 0.76 2.92 -0.48 -5.21 2.07 -0.72 -4.81 121.20 115.73 1a6l s ILE 81 Ca 0.64 -0.77 0.12 0.00 -1.41 0.00 0.00 60.65 59.23 1a6l s ILE 81 Cb -0.40 -2.37 -0.15 0.00 0.13 0.00 0.00 42.46 39.68 1a6l s ILE 81 CO 0.34 0.37 0.48 0.35 -1.91 0.00 0.00 174.94 174.57 1a6l n THR 82 N 4.72 0.00 -4.91 4.00 -2.24 -1.26 -4.51 114.28 110.07 1a6l n THR 82 Ca -0.18 -0.22 -0.27 0.00 -2.27 0.00 0.00 64.05 61.11 1a6l n THR 82 Cb 0.49 0.85 -0.15 0.00 -2.10 0.00 0.00 70.33 69.43 1a6l n THR 82 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1a6l s GLU 83 N -2.29 1.60 0.72 -0.78 2.02 -1.26 -4.86 118.70 113.84 1a6l s GLU 83 Ca 0.03 -0.80 -0.15 0.00 0.02 0.00 0.00 54.97 54.07 1a6l s GLU 83 Cb 0.09 -1.59 0.03 0.00 0.10 0.00 0.00 34.13 32.76 1a6l s GLU 83 CO 0.51 0.43 1.21 0.21 0.02 0.00 0.00 175.26 177.64 1a6l s LYS 84 N -0.68 2.18 0.32 1.61 2.20 -1.26 -5.03 119.74 119.08 1a6l s LYS 84 Ca 0.08 1.78 0.06 0.00 -0.36 0.00 0.00 55.97 57.53 1a6l s LYS 84 Cb -0.08 -1.84 -0.03 0.00 -1.51 0.00 0.00 37.83 34.37 1a6l s LYS 84 CO -0.00 -1.81 0.25 -1.59 -0.36 0.00 0.00 175.35 171.85 1a6l s LYS 85 N -3.86 1.69 0.53 4.03 -2.85 -1.26 -5.13 119.74 112.88 1a6l s LYS 85 Ca 0.75 -1.97 -0.21 0.00 -1.00 0.00 0.00 55.97 53.53 1a6l s LYS 85 Cb -0.30 0.28 -0.06 0.00 -2.06 0.00 0.00 37.83 35.70 1a6l s LYS 85 CO 0.45 -0.61 1.22 -0.51 0.10 0.00 0.00 175.35 175.99 1a6l s ASP 86 N -3.35 5.64 0.90 0.03 1.01 -1.26 -4.68 116.67 114.96 1a6l s ASP 86 Ca 0.40 2.42 -0.13 0.00 0.71 0.00 0.00 52.55 55.95 1a6l s ASP 86 Cb 0.03 -2.61 0.03 0.00 1.01 0.00 0.00 42.92 41.39 1a6l s ASP 86 CO 0.25 -1.29 0.53 -2.65 0.21 0.00 0.00 175.17 172.23 1a6l n PRO 87 N -1.00 -0.17 -1.91 8.23 -0.02 -1.26 -4.91 135.00 133.95 1a6l n PRO 87 Ca 0.10 -0.00 -0.35 0.00 -2.02 0.00 0.00 63.50 61.23 1a6l n PRO 87 Cb 0.48 -1.93 0.04 0.00 -0.02 0.00 0.00 33.50 32.07 1a6l n PRO 87 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1a6l s LEU 88 N -1.64 3.59 0.22 2.45 1.43 -1.09 -4.90 118.68 118.73 1a6l s LEU 88 Ca 0.60 2.33 -0.07 0.00 -1.03 0.00 0.00 54.13 55.96 1a6l s LEU 88 Cb -0.24 -4.59 0.33 0.00 0.03 0.00 0.00 46.19 41.72 1a6l s LEU 88 CO 0.64 -1.67 1.78 -0.65 0.23 0.00 0.00 176.35 176.68 1a6l h PRO 89 N 0.64 0.60 -0.77 1.29 0.11 -1.92 -1.47 132.00 130.48 1a6l h PRO 89 Ca -0.50 -0.04 -0.38 0.00 0.11 0.00 0.00 66.00 65.20 1a6l h PRO 89 Cb 1.29 -0.14 -0.23 0.00 0.11 0.00 0.00 31.00 32.04 1a6l h PRO 89 CO 0.54 0.40 0.39 -0.25 -0.21 0.00 0.00 178.00 178.88 1a6l n ASP 90 N -4.85 3.50 -0.27 -2.05 9.92 -1.26 -4.73 116.55 116.82 1a6l n ASP 90 Ca 0.11 -3.61 0.02 0.00 -0.53 0.00 0.00 54.79 50.78 1a6l n ASP 90 Cb 0.26 -0.77 0.15 0.00 -0.64 0.00 0.00 41.12 40.13 1a6l n ASP 90 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1a6l h ALA 91 N 1.20 1.08 0.00 2.24 0.00 -1.46 -2.13 119.26 120.19 1a6l h ALA 91 Ca 0.47 0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.42 1a6l h ALA 91 Cb 2.45 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 20.15 1a6l h ALA 91 CO 0.85 0.03 -0.01 0.93 0.00 0.00 0.00 179.25 181.05 1a6l h GLU 92 N 0.70 0.00 -0.52 0.00 3.07 -1.85 -2.52 114.58 113.47 1a6l h GLU 92 Ca 0.37 0.00 -0.06 0.00 -0.50 0.00 0.00 59.36 59.17 1a6l h GLU 92 Cb 0.36 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.25 1a6l h GLU 92 CO -0.26 0.01 0.06 -0.44 -1.40 0.00 0.00 179.01 176.98 1a6l h ASP 93 N 0.00 0.79 0.36 1.42 3.32 -1.76 -3.14 116.42 117.41 1a6l h ASP 93 Ca -0.00 -0.17 0.00 0.00 0.02 0.00 0.00 57.03 56.88 1a6l h ASP 93 Cb 0.83 -0.21 0.00 0.00 0.22 0.00 0.00 39.33 40.17 1a6l h ASP 93 CO 0.00 0.82 -0.21 0.79 -1.72 0.00 0.00 179.24 178.92 1a6l n TRP 94 N -4.24 0.00 -2.40 4.55 7.02 -0.97 -4.79 117.44 116.62 1a6l n TRP 94 Ca 0.03 0.00 -0.43 0.00 -1.02 0.00 0.00 57.50 56.08 1a6l n TRP 94 Cb 0.27 -0.18 -0.02 0.00 -2.42 0.00 0.00 31.31 28.96 1a6l n TRP 94 CO 0.00 0.00 0.00 0.34 -2.02 0.00 0.00 177.69 176.01 1a6l s ASP 95 N -2.58 6.60 0.00 -0.99 -1.08 -1.05 -2.49 116.67 115.09 1a6l s ASP 95 Ca 0.24 1.15 0.00 0.00 -0.52 0.00 0.00 52.55 53.42 1a6l s ASP 95 Cb 0.19 -2.54 0.00 0.00 -1.46 0.00 0.00 42.92 39.11 1a6l s ASP 95 CO 0.52 -1.15 0.00 0.61 0.52 0.00 0.00 175.17 175.67 1a6l n GLY 96 N 4.47 0.50 3.73 2.66 0.00 -1.26 -5.03 105.19 110.27 1a6l n GLY 96 Ca 0.15 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.76 1a6l n GLY 96 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1a6l s VAL 97 N -2.20 3.89 0.38 1.61 1.01 -1.04 -5.02 120.40 119.03 1a6l s VAL 97 Ca 0.00 1.58 -0.01 0.00 0.00 0.00 0.00 61.98 63.55 1a6l s VAL 97 Cb 0.00 -4.01 -0.03 0.00 0.00 0.00 0.00 36.38 32.34 1a6l s VAL 97 CO 0.00 0.24 0.60 -1.59 0.00 0.00 0.00 175.10 174.36 1a6l s LYS 98 N -0.11 3.47 -0.69 2.72 0.00 -1.26 -4.45 119.74 119.42 1a6l s LYS 98 Ca 0.51 -0.24 -0.01 0.00 0.00 0.00 0.00 55.97 56.23 1a6l s LYS 98 Cb -0.29 -2.60 0.00 0.00 0.00 0.00 0.00 37.83 34.94 1a6l s LYS 98 CO 0.34 0.05 0.10 0.41 0.00 0.00 0.00 175.35 176.26 1a6l n GLY 99 N -1.90 0.09 0.00 0.59 0.00 -1.26 -4.93 105.19 97.78 1a6l n GLY 99 Ca -0.03 -0.48 0.15 0.00 0.00 0.00 0.00 46.02 45.65 1a6l n GLY 99 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1a6l n LYS 100 N -1.92 0.84 0.30 1.61 5.02 -1.26 -3.27 118.16 119.47 1a6l n LYS 100 Ca -0.08 0.00 0.17 0.00 -2.02 0.00 0.00 58.31 56.39 1a6l n LYS 100 Cb 0.57 -1.50 0.93 0.00 -0.02 0.00 0.00 35.03 35.00 1a6l n LYS 100 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 1a6l h LEU 101 N 0.00 0.00 -0.09 -0.35 5.85 -1.92 0.52 115.31 119.32 1a6l h LEU 101 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 1a6l h LEU 101 Cb 0.05 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.08 1a6l h LEU 101 CO 0.00 0.04 0.00 0.00 -0.34 0.00 0.00 178.44 178.14 1a6l n GLN 102 N -3.41 0.02 -0.15 1.25 10.64 -1.20 -2.55 117.38 121.99 1a6l n GLN 102 Ca -0.02 0.29 0.08 0.00 -1.83 0.00 0.00 57.00 55.52 1a6l n GLN 102 Cb 0.16 -1.55 0.16 0.00 -0.86 0.00 0.00 30.24 28.15 1a6l n GLN 102 CO 0.00 0.00 0.00 0.72 -1.83 0.00 0.00 177.06 175.95 1a6l n HIS 103 N -1.59 0.39 -2.06 2.61 8.25 0.17 -5.01 115.22 117.99 1a6l n HIS 103 Ca 0.03 -0.30 -0.41 0.00 -0.26 0.00 0.00 57.72 56.78 1a6l n HIS 103 Cb 0.17 -0.01 -0.02 0.00 1.12 0.00 0.00 29.99 31.24 1a6l n HIS 103 CO 0.00 0.00 0.00 -1.17 0.64 0.00 0.00 176.34 175.81 1a6l s LEU 104 N -1.12 4.40 -0.06 2.41 2.96 -1.06 -4.95 118.68 121.26 1a6l s LEU 104 Ca 0.27 2.65 0.03 0.00 -0.22 0.00 0.00 54.13 56.86 1a6l s LEU 104 Cb 0.15 -3.63 -0.02 0.00 0.50 0.00 0.00 46.19 43.19 1a6l s LEU 104 CO 0.21 -0.64 -0.15 -1.61 -1.32 0.00 0.00 176.35 172.83 1a6l s GLU 105 N -0.77 2.66 0.00 1.98 2.02 -1.26 -5.11 118.70 118.22 1a6l s GLU 105 Ca 0.56 -0.72 0.28 0.00 0.02 0.00 0.00 54.97 55.11 1a6l s GLU 105 Cb -0.41 -2.39 1.15 0.00 0.10 0.00 0.00 34.13 32.58 1a6l s GLU 105 CO 0.46 0.52 1.80 -2.13 0.02 0.00 0.00 175.26 175.93