#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i6e s ALA 2 N 0.00 3.40 -0.30 3.04 0.00 -1.26 -2.20 121.76 124.44 1i6e s ALA 2 Ca 0.00 -2.90 -0.03 0.00 0.00 0.00 0.00 51.96 49.03 1i6e s ALA 2 Cb 0.00 -4.40 0.10 0.00 0.00 0.00 0.00 23.12 18.82 1i6e s ALA 2 CO 0.00 -3.17 0.12 0.34 0.00 0.00 0.00 175.76 173.05 1i6e s ASP 3 N 3.89 3.75 0.41 0.00 -1.08 -1.26 -5.05 116.67 117.32 1i6e s ASP 3 Ca 0.46 -1.44 0.10 0.00 -0.52 0.00 0.00 52.55 51.16 1i6e s ASP 3 Cb 0.00 -0.57 0.91 0.00 -1.46 0.00 0.00 42.92 41.80 1i6e s ASP 3 CO -0.00 -0.43 1.98 -0.65 0.52 0.00 0.00 175.17 176.59 1i6e h PRO 4 N 8.27 0.53 -0.09 4.34 0.11 -1.83 -2.52 132.00 140.81 1i6e h PRO 4 Ca -0.17 -0.03 -0.01 0.00 0.11 0.00 0.00 66.00 65.90 1i6e h PRO 4 Cb 1.01 -0.12 -0.00 0.00 0.11 0.00 0.00 31.00 32.00 1i6e h PRO 4 CO 0.45 0.35 0.04 0.00 -0.21 0.00 0.00 178.00 178.63 1i6e h ALA 5 N 1.67 0.12 -0.81 -0.75 0.00 -1.96 -0.55 119.26 116.98 1i6e h ALA 5 Ca 0.28 -0.09 0.07 0.00 0.00 0.00 0.00 54.91 55.17 1i6e h ALA 5 Cb 0.38 -0.04 -0.06 0.00 0.00 0.00 0.00 17.79 18.06 1i6e h ALA 5 CO -0.08 -0.29 0.48 0.00 0.00 0.00 0.00 179.25 179.36 1i6e h ALA 6 N 0.88 1.13 -0.68 0.00 0.00 -1.92 -2.92 119.26 115.76 1i6e h ALA 6 Ca 0.03 0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.96 1i6e h ALA 6 Cb 0.16 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 1i6e h ALA 6 CO -0.00 0.17 0.45 0.78 0.00 0.00 0.00 179.25 180.65 1i6e h GLY 7 N 0.85 0.95 0.59 0.00 0.00 -1.32 -1.47 103.07 102.68 1i6e h GLY 7 Ca 0.37 -0.36 0.06 0.00 0.00 0.00 0.00 47.33 47.40 1i6e h GLY 7 CO -0.20 0.35 0.16 -2.09 0.00 0.00 0.00 176.54 174.75 1i6e h GLU 8 N 0.92 0.32 -0.40 4.80 4.22 -1.02 0.12 114.58 123.53 1i6e h GLU 8 Ca 0.25 -0.02 0.03 0.00 0.08 0.00 0.00 59.36 59.70 1i6e h GLU 8 Cb -0.10 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.04 1i6e h GLU 8 CO -0.05 0.21 0.19 0.87 -2.18 0.00 0.00 179.01 178.05 1i6e h LYS 9 N 0.33 0.37 -0.96 1.92 1.57 -1.30 -2.95 116.57 115.55 1i6e h LYS 9 Ca 0.21 -0.02 0.03 0.00 -1.87 0.00 0.00 60.65 58.99 1i6e h LYS 9 Cb 0.21 -0.08 -0.05 0.00 0.08 0.00 0.00 32.23 32.38 1i6e h LYS 9 CO -0.22 0.25 0.63 0.28 -0.57 0.00 0.00 179.45 179.82 1i6e h VAL 10 N 0.38 1.20 0.00 0.50 2.07 -1.19 -2.79 116.25 116.42 1i6e h VAL 10 Ca 0.17 -0.43 0.00 0.00 0.82 0.00 0.00 66.70 67.27 1i6e h VAL 10 Cb 0.10 -0.16 0.00 0.00 -1.52 0.00 0.00 31.29 29.71 1i6e h VAL 10 CO -0.14 0.23 0.22 0.15 0.02 0.00 0.00 177.57 178.05 1i6e h PHE 11 N 1.24 0.00 -1.10 1.57 3.04 -0.79 -2.22 116.94 118.68 1i6e h PHE 11 Ca 0.37 0.00 0.34 0.00 3.98 0.00 0.00 57.97 62.66 1i6e h PHE 11 Cb -0.05 0.00 -0.13 0.00 2.56 0.00 0.00 35.95 38.33 1i6e h PHE 11 CO -0.00 0.00 0.67 0.78 -2.02 0.00 0.00 178.31 177.74 1i6e h GLY 12 N 0.00 1.63 1.20 2.40 0.00 -1.49 0.84 103.07 107.66 1i6e h GLY 12 Ca 0.00 -0.20 -0.10 0.00 0.00 0.00 0.00 47.33 47.04 1i6e h GLY 12 CO 0.00 -0.37 -0.04 0.50 0.00 0.00 0.00 176.54 176.63 1i6e h LYS 13 N 0.28 0.95 0.16 4.80 1.57 -1.63 -3.37 116.57 119.33 1i6e h LYS 13 Ca 0.72 -0.30 -0.29 0.00 -1.87 0.00 0.00 60.65 58.90 1i6e h LYS 13 Cb 1.87 -0.08 0.02 0.00 0.08 0.00 0.00 32.23 34.11 1i6e h LYS 13 CO -0.47 0.96 -1.30 0.00 -0.57 0.00 0.00 179.45 178.08 1i6e h LYS 15 N 0.13 0.00 -0.51 0.00 5.09 -1.03 -1.16 116.57 119.09 1i6e h LYS 15 Ca -0.17 0.00 0.08 0.00 0.09 0.00 0.00 60.65 60.64 1i6e h LYS 15 Cb 2.00 0.00 -0.03 0.00 0.10 0.00 0.00 32.23 34.30 1i6e h LYS 15 CO 0.23 0.00 0.34 0.00 -2.09 0.00 0.00 179.45 177.93 1i6e h ALA 16 N 1.77 1.99 0.00 0.07 0.00 -1.79 -3.32 119.26 117.99 1i6e h ALA 16 Ca 0.14 -0.01 -0.31 0.00 0.00 0.00 0.00 54.91 54.72 1i6e h ALA 16 Cb 0.64 -0.08 -0.06 0.00 0.00 0.00 0.00 17.79 18.28 1i6e h ALA 16 CO -0.00 -0.09 -2.18 0.00 0.00 0.00 0.00 179.25 176.98 1i6e s HIS 18 N -2.41 2.83 0.06 0.00 3.76 -0.48 -1.56 115.29 117.49 1i6e s HIS 18 Ca -0.20 -0.07 0.04 0.00 -0.15 0.00 0.00 55.06 54.67 1i6e s HIS 18 Cb 0.06 -1.62 -0.04 0.00 1.11 0.00 0.00 32.58 32.09 1i6e s HIS 18 CO 0.57 0.31 0.02 0.15 -0.85 0.00 0.00 174.74 174.93 1i6e s LYS 19 N -1.14 2.67 -0.01 1.40 1.02 -1.24 -4.27 119.74 118.18 1i6e s LYS 19 Ca 0.15 -0.75 0.21 0.00 0.02 0.00 0.00 55.97 55.59 1i6e s LYS 19 Cb -0.11 -2.61 0.60 0.00 -0.52 0.00 0.00 37.83 35.19 1i6e s LYS 19 CO 0.04 0.57 1.50 1.28 -0.92 0.00 0.00 175.35 177.82 1i6e n LEU 20 N 0.76 3.85 -3.08 3.17 4.77 -1.26 -1.07 117.00 124.15 1i6e n LEU 20 Ca -0.11 -2.03 -0.26 0.00 -0.03 0.00 0.00 56.01 53.58 1i6e n LEU 20 Cb 0.52 -0.46 -0.05 0.00 -2.33 0.00 0.00 43.42 41.11 1i6e n LEU 20 CO 0.39 0.94 0.06 0.47 -1.33 0.00 0.00 177.39 177.92 1i6e n ASP 21 N 1.44 3.66 0.00 -1.43 8.00 -1.26 -4.60 116.55 122.36 1i6e n ASP 21 Ca 0.23 -3.51 0.00 0.00 0.71 0.00 0.00 54.79 52.22 1i6e n ASP 21 Cb 0.61 -0.59 0.00 0.00 -0.02 0.00 0.00 41.12 41.12 1i6e n ASP 21 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1i6e n GLY 22 N 0.10 1.37 3.93 0.44 0.00 -1.26 -4.99 105.19 104.78 1i6e n GLY 22 Ca 0.30 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 46.06 1i6e n GLY 22 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1i6e s ASN 23 N -1.82 6.10 0.00 1.61 0.01 -1.26 -4.75 114.94 114.83 1i6e s ASN 23 Ca 0.00 0.66 0.04 0.00 -0.71 0.00 0.00 52.86 52.85 1i6e s ASN 23 Cb 0.00 -1.99 -0.01 0.00 0.41 0.00 0.00 41.25 39.66 1i6e s ASN 23 CO 0.00 -0.60 -0.13 -1.81 -1.51 0.00 0.00 177.10 173.05 1i6e s ASP 24 N -4.14 1.56 0.00 -1.22 1.11 -1.26 -3.01 116.67 109.71 1i6e s ASP 24 Ca 0.47 -0.29 0.00 0.00 0.18 0.00 0.00 52.55 52.91 1i6e s ASP 24 Cb -0.10 -0.15 0.00 0.00 1.07 0.00 0.00 42.92 43.74 1i6e s ASP 24 CO 0.41 0.13 0.00 0.61 1.18 0.00 0.00 175.17 177.50 1i6e n GLY 25 N 2.55 0.65 0.10 0.21 0.00 -1.26 -5.01 105.19 102.44 1i6e n GLY 25 Ca -0.15 0.14 -0.13 0.00 0.00 0.00 0.00 46.02 45.88 1i6e n GLY 25 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1i6e h VAL 26 N 0.00 1.09 -0.84 1.61 2.07 -1.92 -3.47 116.25 114.80 1i6e h VAL 26 Ca 0.00 -0.84 -0.59 0.00 0.82 0.00 0.00 66.70 66.09 1i6e h VAL 26 Cb 0.00 1.61 -0.07 0.00 -1.52 0.00 0.00 31.29 31.31 1i6e h VAL 26 CO 0.00 0.20 -0.38 -0.83 0.02 0.00 0.00 177.57 176.58 1i6e s GLY 27 N -2.93 2.45 1.06 2.17 0.00 -0.60 -5.04 107.32 104.43 1i6e s GLY 27 Ca -0.15 -1.36 -0.18 0.00 0.00 0.00 0.00 44.72 43.03 1i6e s GLY 27 CO 0.62 -1.95 1.08 -1.55 0.00 0.00 0.00 173.10 171.29 1i6e n PRO 28 N -1.56 -2.42 -2.59 2.90 -0.04 -1.26 -4.60 135.00 125.43 1i6e n PRO 28 Ca -0.04 -1.71 -0.41 0.00 -0.04 0.00 0.00 63.50 61.31 1i6e n PRO 28 Cb 0.65 -1.43 -0.05 0.00 -0.04 0.00 0.00 33.50 32.62 1i6e n PRO 28 CO 0.00 0.00 0.00 -3.38 -0.04 0.00 0.00 175.50 172.08 1i6e s HIS 29 N -3.11 3.73 -2.48 0.54 -3.43 -1.16 -3.69 115.29 105.69 1i6e s HIS 29 Ca 0.67 1.74 0.23 0.00 -0.80 0.00 0.00 55.06 56.91 1i6e s HIS 29 Cb -0.05 -3.17 0.11 0.00 -1.43 0.00 0.00 32.58 28.04 1i6e s HIS 29 CO 0.50 -0.19 1.18 1.28 -2.00 0.00 0.00 174.74 175.51 1i6e n LEU 30 N 1.82 2.45 -4.62 5.38 4.77 -0.23 -4.84 117.00 121.73 1i6e n LEU 30 Ca 0.00 -0.86 -0.43 0.00 -0.03 0.00 0.00 56.01 54.70 1i6e n LEU 30 Cb 0.46 -0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.52 1i6e n LEU 30 CO 0.52 0.43 1.57 0.54 -1.33 0.00 0.00 177.39 179.13 1i6e s ASN 31 N -2.26 6.04 -0.32 -1.43 4.22 -1.25 -3.11 114.94 116.83 1i6e s ASN 31 Ca 0.23 1.81 -0.01 0.00 -2.14 0.00 0.00 52.86 52.75 1i6e s ASN 31 Cb 0.19 -2.52 -0.01 0.00 1.28 0.00 0.00 41.25 40.19 1i6e s ASN 31 CO 0.45 -1.51 0.27 0.61 -2.04 0.00 0.00 177.10 174.88 1i6e n GLY 32 N 5.09 0.27 0.11 0.45 0.00 -0.98 -4.93 105.19 105.21 1i6e n GLY 32 Ca 0.23 -0.18 -0.15 0.00 0.00 0.00 0.00 46.02 45.92 1i6e n GLY 32 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 1i6e n VAL 33 N -1.93 1.31 -1.93 1.61 3.14 -1.18 -4.57 118.33 114.77 1i6e n VAL 33 Ca -0.05 -0.56 -0.42 0.00 -2.96 0.00 0.00 64.34 60.36 1i6e n VAL 33 Cb 0.54 -1.17 -0.03 0.00 -1.06 0.00 0.00 33.84 32.12 1i6e n VAL 33 CO 0.00 0.00 0.00 -0.69 -6.46 0.00 0.00 176.83 169.68 1i6e s VAL 34 N -2.46 3.37 0.00 1.55 1.01 -1.26 -0.97 120.40 121.64 1i6e s VAL 34 Ca -0.27 0.35 0.00 0.00 0.00 0.00 0.00 61.98 62.06 1i6e s VAL 34 Cb 0.08 -3.58 0.00 0.00 0.00 0.00 0.00 36.38 32.88 1i6e s VAL 34 CO 0.57 -0.42 0.00 0.61 0.00 0.00 0.00 175.10 175.86 1i6e n GLY 35 N 5.54 2.55 3.77 4.51 0.00 0.08 -4.99 105.19 116.65 1i6e n GLY 35 Ca 0.24 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.87 1i6e n GLY 35 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1i6e s ARG 36 N -0.86 4.32 0.31 1.61 3.52 -0.15 -4.52 118.95 123.19 1i6e s ARG 36 Ca 0.00 1.86 -0.29 0.00 -0.13 0.00 0.00 55.73 57.16 1i6e s ARG 36 Cb 0.00 -2.91 -0.12 0.00 -1.56 0.00 0.00 34.95 30.36 1i6e s ARG 36 CO 0.00 -0.09 1.54 2.41 -0.81 0.00 0.00 175.30 178.35 1i6e n THR 37 N 0.58 1.31 -2.04 4.11 -1.04 -1.26 -0.48 114.28 115.45 1i6e n THR 37 Ca 0.02 -0.33 -0.42 0.00 -2.04 0.00 0.00 64.05 61.28 1i6e n THR 37 Cb 0.45 -1.92 -0.03 0.00 -1.82 0.00 0.00 70.33 67.02 1i6e n THR 37 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1i6e s VAL 38 N -0.34 3.18 -1.39 12.58 1.01 -0.48 -2.12 120.40 132.84 1i6e s VAL 38 Ca 0.61 0.70 -0.10 0.00 0.00 0.00 0.00 61.98 63.19 1i6e s VAL 38 Cb -0.50 -3.45 0.02 0.00 0.00 0.00 0.00 36.38 32.45 1i6e s VAL 38 CO 0.53 0.02 1.15 0.00 0.00 0.00 0.00 175.10 176.80 1i6e n ALA 39 N 5.02 -1.30 0.42 5.51 0.00 -1.26 -4.66 120.51 124.24 1i6e n ALA 39 Ca 0.14 0.38 0.10 0.00 0.00 0.00 0.00 53.44 54.06 1i6e n ALA 39 Cb 0.41 -5.37 0.16 0.00 0.00 0.00 0.00 19.45 14.65 1i6e n ALA 39 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1i6e n GLY 40 N -1.96 1.37 3.52 0.00 0.00 -0.90 -4.86 105.19 102.36 1i6e n GLY 40 Ca 0.01 -0.64 -0.43 0.00 0.00 0.00 0.00 46.02 44.97 1i6e n GLY 40 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1i6e s VAL 41 N -1.46 4.23 -1.04 1.61 1.01 -1.26 -4.99 120.40 118.51 1i6e s VAL 41 Ca 0.31 0.29 -0.23 0.00 0.00 0.00 0.00 61.98 62.36 1i6e s VAL 41 Cb 0.19 -4.64 -0.03 0.00 0.00 0.00 0.00 36.38 31.90 1i6e s VAL 41 CO 0.27 -1.30 1.83 -0.62 0.00 0.00 0.00 175.10 175.28 1i6e s ASP 42 N 3.11 5.54 0.00 3.32 -1.08 -1.26 -2.60 116.67 123.71 1i6e s ASP 42 Ca 0.32 -1.28 0.00 0.00 -0.52 0.00 0.00 52.55 51.06 1i6e s ASP 42 Cb -0.12 -2.57 0.00 0.00 -1.46 0.00 0.00 42.92 38.77 1i6e s ASP 42 CO 0.18 -2.44 0.00 0.61 0.52 0.00 0.00 175.17 174.04 1i6e n GLY 43 N 6.42 1.29 3.77 2.66 0.00 -1.26 -5.15 105.19 112.93 1i6e n GLY 43 Ca 0.41 -0.04 -0.39 0.00 0.00 0.00 0.00 46.02 46.00 1i6e n GLY 43 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1i6e s PHE 44 N 0.00 3.81 -1.11 1.61 5.36 -1.07 -5.03 117.98 121.55 1i6e s PHE 44 Ca 0.00 1.45 -0.22 0.00 -0.96 0.00 0.00 56.93 57.20 1i6e s PHE 44 Cb 0.00 -2.70 0.02 0.00 -0.34 0.00 0.00 43.02 40.01 1i6e s PHE 44 CO 0.00 0.45 1.68 0.54 -1.46 0.00 0.00 175.22 176.42 1i6e s ASN 45 N -0.71 6.20 0.32 6.13 2.20 -1.26 -4.97 114.94 122.85 1i6e s ASN 45 Ca 0.34 -1.66 -0.27 0.00 -0.94 0.00 0.00 52.86 50.34 1i6e s ASN 45 Cb -0.21 -2.57 -0.09 0.00 -2.00 0.00 0.00 41.25 36.37 1i6e s ASN 45 CO 0.22 -1.80 1.01 -0.31 -2.94 0.00 0.00 177.10 173.28 1i6e s TYR 46 N 6.31 3.61 0.72 1.54 2.02 -1.26 -5.07 117.35 125.22 1i6e s TYR 46 Ca 0.55 1.75 -0.13 0.00 -0.37 0.00 0.00 57.07 58.88 1i6e s TYR 46 Cb 0.00 -3.07 0.03 0.00 -0.40 0.00 0.00 41.96 38.52 1i6e s TYR 46 CO -0.00 -0.14 1.10 -1.54 -1.57 0.00 0.00 175.55 173.39 1i6e s SER 47 N -1.35 4.83 0.16 2.29 1.04 -1.26 -4.80 113.70 114.60 1i6e s SER 47 Ca 0.49 1.90 -0.17 0.00 0.48 0.00 0.00 55.95 58.65 1i6e s SER 47 Cb -0.24 -2.53 0.07 0.00 0.10 0.00 0.00 66.02 63.42 1i6e s SER 47 CO 0.30 -1.82 1.70 -0.78 0.98 0.00 0.00 173.24 173.62 1i6e h ASP 48 N -0.56 -0.19 0.43 7.02 1.82 -1.98 -0.61 116.42 122.36 1i6e h ASP 48 Ca -0.45 0.09 -0.06 0.00 -0.39 0.00 0.00 57.03 56.22 1i6e h ASP 48 Cb 1.24 0.16 -0.01 0.00 0.68 0.00 0.00 39.33 41.40 1i6e h ASP 48 CO 0.53 -0.06 -0.29 1.55 -1.61 0.00 0.00 179.24 179.36 1i6e h PRO 49 N 0.07 0.00 -0.23 0.28 0.13 -1.87 0.01 132.00 130.39 1i6e h PRO 49 Ca 0.17 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.29 1i6e h PRO 49 Cb 0.24 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.36 1i6e h PRO 49 CO -0.31 0.29 0.11 1.98 -0.23 0.00 0.00 178.00 179.84 1i6e h MET 50 N 0.00 0.34 -0.36 0.86 1.85 -1.75 -1.62 114.93 114.26 1i6e h MET 50 Ca -0.00 -0.05 0.03 0.00 -0.61 0.00 0.00 59.70 59.06 1i6e h MET 50 Cb 0.59 -0.06 -0.03 0.00 0.43 0.00 0.00 31.60 32.53 1i6e h MET 50 CO 0.04 0.36 0.18 0.87 -0.40 0.00 0.00 176.91 177.96 1i6e h LYS 51 N 0.24 0.36 0.00 0.39 1.57 -1.00 -3.17 116.57 114.96 1i6e h LYS 51 Ca 0.08 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.84 1i6e h LYS 51 Cb 0.14 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.37 1i6e h LYS 51 CO -0.01 0.24 0.00 0.00 -0.57 0.00 0.00 179.45 179.11 1i6e h ALA 52 N 1.18 1.00 0.05 3.86 0.00 -1.04 -3.35 119.26 120.97 1i6e h ALA 52 Ca 0.15 0.00 0.01 0.00 0.00 0.00 0.00 54.91 55.07 1i6e h ALA 52 Cb 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1i6e h ALA 52 CO -0.10 0.00 -0.09 1.25 0.00 0.00 0.00 179.25 180.31 1i6e h HIS 53 N 0.00 -0.22 -0.37 0.00 6.17 -1.26 -3.49 115.15 115.98 1i6e h HIS 53 Ca 0.00 0.00 0.04 0.00 0.71 0.00 0.00 60.37 61.13 1i6e h HIS 53 Cb 0.42 0.09 -0.02 0.00 2.52 0.00 0.00 27.41 30.42 1i6e h HIS 53 CO 0.00 -0.14 -0.10 0.41 0.71 0.00 0.00 177.93 178.82 1i6e n GLY 54 N -1.20 -1.98 7.00 5.26 0.00 -1.26 -5.05 105.19 107.96 1i6e n GLY 54 Ca -0.07 -1.46 0.00 0.00 0.00 0.00 0.00 46.02 44.50 1i6e n GLY 54 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1i6e n GLY 55 N -2.61 0.23 3.23 -0.02 0.00 -1.26 -4.68 105.19 100.07 1i6e n GLY 55 Ca -0.00 -0.96 -0.18 0.00 0.00 0.00 0.00 46.02 44.88 1i6e n GLY 55 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1i6e s ASP 56 N -4.00 1.90 -1.24 1.61 1.01 -1.26 -1.38 116.67 113.31 1i6e s ASP 56 Ca 0.00 -0.79 -0.19 0.00 0.71 0.00 0.00 52.55 52.28 1i6e s ASP 56 Cb 0.00 -0.06 -0.00 0.00 1.01 0.00 0.00 42.92 43.87 1i6e s ASP 56 CO 0.00 -0.15 1.91 0.79 0.21 0.00 0.00 175.17 177.93 1i6e n TRP 57 N 0.63 3.61 -1.52 4.23 7.02 0.37 -4.85 117.44 126.93 1i6e n TRP 57 Ca -0.16 -2.40 -0.31 0.00 -1.02 0.00 0.00 57.50 53.61 1i6e n TRP 57 Cb 0.57 -2.50 0.06 0.00 -2.42 0.00 0.00 31.31 27.01 1i6e n TRP 57 CO 0.00 0.00 0.00 0.95 -2.02 0.00 0.00 177.69 176.62 1i6e s THR 58 N 5.81 3.90 0.54 -0.99 -4.23 -1.26 -0.74 115.64 118.66 1i6e s THR 58 Ca 0.57 0.62 0.21 0.00 -1.18 0.00 0.00 61.69 61.90 1i6e s THR 58 Cb 0.06 -3.32 0.32 0.00 1.34 0.00 0.00 72.50 70.90 1i6e s THR 58 CO 0.07 -0.81 2.12 1.55 -0.54 0.00 0.00 174.62 177.01 1i6e h PRO 59 N -0.79 0.00 0.33 3.99 0.13 -1.97 -0.19 132.00 133.50 1i6e h PRO 59 Ca -0.44 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.68 1i6e h PRO 59 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 1i6e h PRO 59 CO 0.56 0.00 -0.16 1.49 -0.23 0.00 0.00 178.00 179.66 1i6e h GLU 60 N 0.00 -0.43 -0.91 0.86 4.22 -1.99 -2.42 114.58 113.90 1i6e h GLU 60 Ca 0.07 0.03 0.02 0.00 0.08 0.00 0.00 59.36 59.56 1i6e h GLU 60 Cb 0.29 0.10 -0.05 0.00 0.50 0.00 0.00 28.75 29.59 1i6e h GLU 60 CO -0.00 -0.12 0.60 0.00 -2.18 0.00 0.00 179.01 177.31 1i6e h ALA 61 N -0.22 1.18 -0.56 2.92 0.00 -1.82 -1.61 119.26 119.14 1i6e h ALA 61 Ca -0.05 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.82 1i6e h ALA 61 Cb 0.50 -0.35 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 1i6e h ALA 61 CO 0.08 0.52 0.36 -0.07 0.00 0.00 0.00 179.25 180.14 1i6e h LEU 62 N 1.21 0.61 -0.77 0.00 3.38 -1.19 -1.08 115.31 117.48 1i6e h LEU 62 Ca 0.35 -0.01 0.05 0.00 0.09 0.00 0.00 57.88 58.35 1i6e h LEU 62 Cb -0.09 -0.15 -0.05 0.00 0.09 0.00 0.00 40.66 40.46 1i6e h LEU 62 CO -0.09 0.44 0.47 1.56 0.09 0.00 0.00 178.44 180.91 1i6e h GLN 63 N 0.73 0.86 0.49 1.13 4.20 -1.10 0.41 115.11 121.84 1i6e h GLN 63 Ca 0.21 -0.05 -0.02 0.00 0.06 0.00 0.00 58.65 58.85 1i6e h GLN 63 Cb -0.05 -0.19 0.00 0.00 0.30 0.00 0.00 27.48 27.54 1i6e h GLN 63 CO -0.06 0.57 -0.24 0.93 -0.67 0.00 0.00 178.83 179.36 1i6e h GLU 64 N 0.89 -0.64 -0.75 1.46 4.39 -1.28 -2.50 114.58 116.15 1i6e h GLU 64 Ca 0.32 0.04 -0.00 0.00 0.34 0.00 0.00 59.36 60.07 1i6e h GLU 64 Cb 0.11 0.15 -0.04 0.00 -0.10 0.00 0.00 28.75 28.86 1i6e h GLU 64 CO -0.15 -0.35 0.46 0.35 -1.16 0.00 0.00 179.01 178.15 1i6e h PHE 65 N -0.83 0.98 0.00 4.33 3.57 -1.20 -2.78 116.94 121.01 1i6e h PHE 65 Ca -0.07 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.43 1i6e h PHE 65 Cb 0.58 -0.32 0.00 0.00 2.79 0.00 0.00 35.95 39.00 1i6e h PHE 65 CO -0.01 0.66 0.00 -0.07 -2.23 0.00 0.00 178.31 176.66 1i6e h LEU 66 N 1.02 0.00 0.37 0.59 3.38 -1.05 -1.97 115.31 117.66 1i6e h LEU 66 Ca 0.27 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.22 1i6e h LEU 66 Cb -0.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.71 1i6e h LEU 66 CO -0.05 0.00 -0.18 0.74 0.09 0.00 0.00 178.44 179.04 1i6e h THR 67 N 0.00 0.63 -2.36 0.22 2.02 -1.17 0.21 112.91 112.46 1i6e h THR 67 Ca 0.00 -0.35 -0.16 0.00 0.77 0.00 0.00 66.41 66.66 1i6e h THR 67 Cb 0.57 0.80 -0.30 0.00 -1.74 0.00 0.00 68.15 67.48 1i6e h THR 67 CO 0.00 0.07 -0.47 0.21 0.37 0.00 0.00 175.52 175.70 1i6e s ASN 68 N -4.90 0.22 -0.00 4.18 3.84 -1.13 -3.85 114.94 113.30 1i6e s ASN 68 Ca -0.15 0.50 -0.21 0.00 0.21 0.00 0.00 52.86 53.21 1i6e s ASN 68 Cb 0.03 1.03 -0.21 0.00 -0.55 0.00 0.00 41.25 41.55 1i6e s ASN 68 CO 0.58 -0.27 1.14 1.55 -2.79 0.00 0.00 177.10 177.31 1i6e h PRO 69 N 8.22 0.33 -0.20 0.43 0.13 -1.56 -3.08 132.00 136.26 1i6e h PRO 69 Ca -0.17 -0.29 -0.07 0.00 -0.87 0.00 0.00 66.00 64.59 1i6e h PRO 69 Cb 1.13 0.07 -0.01 0.00 0.13 0.00 0.00 31.00 32.32 1i6e h PRO 69 CO 0.20 0.96 -0.20 0.87 -0.23 0.00 0.00 178.00 179.59 1i6e h LYS 70 N -0.21 0.35 -0.84 0.86 1.57 -1.85 0.47 116.57 116.92 1i6e h LYS 70 Ca -0.03 -0.11 -0.02 0.00 -1.87 0.00 0.00 60.65 58.61 1i6e h LYS 70 Cb 1.05 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 33.29 1i6e h LYS 70 CO 0.07 0.55 0.44 0.00 -0.57 0.00 0.00 179.45 179.94 1i6e h ALA 71 N 1.47 1.08 0.34 3.86 0.00 -1.97 -3.00 119.26 121.03 1i6e h ALA 71 Ca 0.06 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.81 1i6e h ALA 71 Cb 0.54 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1i6e h ALA 71 CO 0.04 0.61 -0.16 0.28 0.00 0.00 0.00 179.25 180.01 1i6e h VAL 72 N 1.18 0.27 -3.39 0.00 2.07 -1.44 -3.42 116.25 111.53 1i6e h VAL 72 Ca 0.29 -0.75 -0.72 0.00 0.82 0.00 0.00 66.70 66.35 1i6e h VAL 72 Cb 0.06 0.45 -0.31 0.00 -1.52 0.00 0.00 31.29 29.98 1i6e h VAL 72 CO -0.04 0.07 -0.38 -0.69 0.02 0.00 0.00 177.57 176.55 1i6e s VAL 73 N -3.43 4.11 -0.62 2.57 1.01 0.15 -5.06 120.40 119.12 1i6e s VAL 73 Ca -0.10 -2.01 -0.27 0.00 0.00 0.00 0.00 61.98 59.60 1i6e s VAL 73 Cb 0.01 -3.71 -0.00 0.00 0.00 0.00 0.00 36.38 32.68 1i6e s VAL 73 CO 0.32 -0.79 1.65 -0.75 0.00 0.00 0.00 175.10 175.53 1i6e s LYS 74 N 1.08 2.91 0.00 2.72 2.47 -1.13 -2.16 119.74 125.62 1i6e s LYS 74 Ca 0.08 0.42 0.00 0.00 -1.56 0.00 0.00 55.97 54.91 1i6e s LYS 74 Cb -0.24 -4.29 0.00 0.00 -1.46 0.00 0.00 37.83 31.84 1i6e s LYS 74 CO -0.02 -2.42 0.00 0.41 0.16 0.00 0.00 175.35 173.48 1i6e n GLY 75 N 5.54 1.22 3.72 5.54 0.00 -1.26 -4.79 105.19 115.16 1i6e n GLY 75 Ca 0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 1i6e n GLY 75 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1i6e s THR 76 N -2.00 4.19 -0.33 2.61 -1.32 -0.92 -4.63 115.64 113.24 1i6e s THR 76 Ca 0.00 1.69 0.01 0.00 -1.21 0.00 0.00 61.69 62.18 1i6e s THR 76 Cb 0.00 -4.08 0.09 0.00 -1.51 0.00 0.00 72.50 67.00 1i6e s THR 76 CO 0.00 0.20 0.97 2.29 -2.21 0.00 0.00 174.62 175.87 1i6e n LYS 77 N 3.30 1.27 -2.01 7.08 2.85 -1.26 -4.79 118.16 124.60 1i6e n LYS 77 Ca 0.06 -0.39 -0.39 0.00 -1.05 0.00 0.00 58.31 56.54 1i6e n LYS 77 Cb 0.47 -1.29 -0.03 0.00 -0.65 0.00 0.00 35.03 33.53 1i6e n LYS 77 CO 0.00 0.00 0.00 -1.64 -0.05 0.00 0.00 177.40 175.71 1i6e s MET 78 N -0.68 2.69 -1.31 -1.58 -1.94 -1.26 -4.94 119.30 110.29 1i6e s MET 78 Ca 0.07 0.76 -0.17 0.00 -1.71 0.00 0.00 55.69 54.65 1i6e s MET 78 Cb 0.06 -4.37 0.01 0.00 2.01 0.00 0.00 34.83 32.54 1i6e s MET 78 CO 0.02 -2.65 2.03 0.00 -0.01 0.00 0.00 175.02 174.41 1i6e n ALA 79 N 12.63 4.45 -3.67 3.03 0.00 -1.26 -4.82 120.51 130.87 1i6e n ALA 79 Ca 0.22 -3.74 -0.09 0.00 0.00 0.00 0.00 53.44 49.83 1i6e n ALA 79 Cb 0.52 -3.57 -0.10 0.00 0.00 0.00 0.00 19.45 16.30 1i6e n ALA 79 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 1i6e s PHE 80 N 4.24 -0.76 0.00 0.00 5.36 -1.26 -5.09 117.98 120.47 1i6e s PHE 80 Ca 0.52 1.49 -0.25 0.00 -0.96 0.00 0.00 56.93 57.73 1i6e s PHE 80 Cb 0.10 0.32 -0.19 0.00 -0.34 0.00 0.00 43.02 42.91 1i6e s PHE 80 CO -0.00 -0.45 1.36 0.00 -1.46 0.00 0.00 175.22 174.67 1i6e h ALA 81 N 7.82 0.03 0.00 11.12 0.00 -1.97 -3.41 119.26 132.85 1i6e h ALA 81 Ca -0.22 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.48 1i6e h ALA 81 Cb 1.13 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.92 1i6e h ALA 81 CO 0.17 -0.26 0.00 0.41 0.00 0.00 0.00 179.25 179.57 1i6e n GLY 82 N -0.02 2.96 3.29 0.00 0.00 -1.26 -4.39 105.19 105.77 1i6e n GLY 82 Ca -0.08 -1.12 -0.45 0.00 0.00 0.00 0.00 46.02 44.37 1i6e n GLY 82 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1i6e s LEU 83 N 0.00 6.28 0.26 0.99 1.43 0.73 -5.00 118.68 123.37 1i6e s LEU 83 Ca 0.00 -2.26 0.03 0.00 -1.03 0.00 0.00 54.13 50.86 1i6e s LEU 83 Cb 0.00 -2.15 0.33 0.00 0.03 0.00 0.00 46.19 44.40 1i6e s LEU 83 CO 0.00 -0.68 1.64 1.55 0.23 0.00 0.00 176.35 179.09 1i6e h PRO 84 N 8.22 0.40 -6.57 1.29 0.13 -1.84 -3.39 132.00 130.24 1i6e h PRO 84 Ca -0.10 -0.20 -0.53 0.00 -0.87 0.00 0.00 66.00 64.31 1i6e h PRO 84 Cb 1.06 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.20 1i6e h PRO 84 CO 0.87 0.74 0.52 0.15 -0.23 0.00 0.00 178.00 180.06 1i6e s LYS 85 N -4.18 4.50 0.22 0.86 1.02 -1.26 -5.00 119.74 115.90 1i6e s LYS 85 Ca -0.06 1.75 -0.09 0.00 0.02 0.00 0.00 55.97 57.60 1i6e s LYS 85 Cb 0.13 -3.31 0.23 0.00 -0.52 0.00 0.00 37.83 34.36 1i6e s LYS 85 CO 0.80 -0.11 1.84 0.97 -0.92 0.00 0.00 175.35 177.94 1i6e h ILE 86 N 4.13 1.07 -0.46 2.17 6.09 -2.01 -3.16 117.51 125.34 1i6e h ILE 86 Ca -0.43 -0.30 0.08 0.00 -1.37 0.00 0.00 64.86 62.84 1i6e h ILE 86 Cb 1.21 0.12 -0.07 0.00 0.47 0.00 0.00 36.82 38.56 1i6e h ILE 86 CO 0.77 0.16 0.04 1.05 -3.07 0.00 0.00 178.15 177.09 1i6e h GLU 87 N 0.87 0.15 -0.69 2.19 4.11 -1.96 -0.55 114.58 118.70 1i6e h GLU 87 Ca 0.31 -0.01 0.07 0.00 0.07 0.00 0.00 59.36 59.80 1i6e h GLU 87 Cb 0.07 -0.03 -0.06 0.00 0.50 0.00 0.00 28.75 29.23 1i6e h GLU 87 CO -0.13 0.10 0.38 -0.44 0.07 0.00 0.00 179.01 178.98 1i6e h ASP 88 N 0.16 0.54 0.20 3.06 5.19 -1.96 0.10 116.42 123.71 1i6e h ASP 88 Ca 0.23 0.04 -0.01 0.00 -0.62 0.00 0.00 57.03 56.67 1i6e h ASP 88 Cb 0.32 -0.06 0.00 0.00 0.18 0.00 0.00 39.33 39.77 1i6e h ASP 88 CO -0.35 0.33 -0.10 0.03 -3.12 0.00 0.00 179.24 176.04 1i6e h ARG 89 N 0.67 -0.26 -0.41 3.56 3.08 -1.48 -2.47 114.38 117.07 1i6e h ARG 89 Ca 0.32 0.02 0.04 0.00 0.07 0.00 0.00 59.98 60.43 1i6e h ARG 89 Cb 0.25 0.06 -0.04 0.00 0.08 0.00 0.00 29.97 30.32 1i6e h ARG 89 CO -0.21 -0.01 0.18 0.00 -1.07 0.00 0.00 179.97 178.86 1i6e h ALA 90 N 0.24 0.50 -0.14 0.04 0.00 -1.01 -1.10 119.26 117.78 1i6e h ALA 90 Ca -0.03 0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1i6e h ALA 90 Cb 0.38 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1i6e h ALA 90 CO 0.05 -0.19 0.09 -0.91 0.00 0.00 0.00 179.25 178.29 1i6e h ASN 91 N 0.37 0.16 -0.40 0.00 -0.26 -0.31 -1.53 115.58 113.62 1i6e h ASN 91 Ca 0.18 -0.01 -0.00 0.00 -0.56 0.00 0.00 56.30 55.91 1i6e h ASN 91 Cb 0.12 -0.04 -0.02 0.00 -1.06 0.00 0.00 38.32 37.32 1i6e h ASN 91 CO -0.15 0.12 0.23 0.25 -1.06 0.00 0.00 177.43 176.83 1i6e h LEU 92 N 0.19 0.49 -0.79 1.61 5.85 -1.43 -1.25 115.31 119.98 1i6e h LEU 92 Ca 0.05 -0.07 -0.02 0.00 0.84 0.00 0.00 57.88 58.68 1i6e h LEU 92 Cb -0.02 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 40.85 1i6e h LEU 92 CO -0.01 0.42 0.41 0.40 -0.34 0.00 0.00 178.44 179.31 1i6e h ILE 93 N 0.52 1.24 -0.73 4.05 2.04 -1.23 -0.62 117.51 122.79 1i6e h ILE 93 Ca 0.14 -0.64 0.06 0.00 1.00 0.00 0.00 64.86 65.43 1i6e h ILE 93 Cb 0.03 0.22 -0.06 0.00 -0.74 0.00 0.00 36.82 36.26 1i6e h ILE 93 CO -0.03 0.28 0.42 0.00 0.00 0.00 0.00 178.15 178.82 1i6e h ALA 94 N 1.21 0.99 -0.32 1.87 0.00 -1.23 0.57 119.26 122.35 1i6e h ALA 94 Ca 0.27 0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.24 1i6e h ALA 94 Cb 0.07 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 1i6e h ALA 94 CO -0.04 0.11 0.09 -0.92 0.00 0.00 0.00 179.25 178.49 1i6e h TYR 95 N 0.77 0.16 0.00 0.00 3.20 -0.99 -1.34 116.97 118.76 1i6e h TYR 95 Ca 0.33 0.02 -0.04 0.00 3.14 0.00 0.00 58.73 62.17 1i6e h TYR 95 Cb 0.20 -0.02 -0.01 0.00 1.54 0.00 0.00 36.73 38.44 1i6e h TYR 95 CO -0.07 0.05 -0.19 -0.07 -1.64 0.00 0.00 178.16 176.25 1i6e h LEU 96 N 0.22 0.00 -0.49 2.82 3.38 -0.99 0.10 115.31 120.35 1i6e h LEU 96 Ca 0.15 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.07 1i6e h LEU 96 Cb 0.14 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.87 1i6e h LEU 96 CO -0.17 0.19 0.10 -0.33 0.09 0.00 0.00 178.44 178.32 1i6e h GLU 97 N 0.00 0.81 0.56 1.13 5.08 -0.87 -3.32 114.58 117.97 1i6e h GLU 97 Ca -0.00 -0.21 -0.02 0.00 -1.00 0.00 0.00 59.36 58.13 1i6e h GLU 97 Cb 0.74 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.89 1i6e h GLU 97 CO 0.02 0.79 -0.34 0.78 -1.00 0.00 0.00 179.01 179.27 1i6e h GLY 98 N 0.69 -0.92 -7.67 -3.84 0.00 -0.82 -3.32 103.07 87.18 1i6e h GLY 98 Ca 0.15 0.38 -0.68 0.00 0.00 0.00 0.00 47.33 47.18 1i6e h GLY 98 CO 0.01 -0.33 1.82 1.62 0.00 0.00 0.00 176.54 179.65 1i6e s GLN 99 N -6.03 3.92 0.00 4.80 2.00 0.32 -5.09 119.66 119.58 1i6e s GLN 99 Ca -0.17 -1.96 0.28 0.00 -2.00 0.00 0.00 55.36 51.50 1i6e s GLN 99 Cb 0.04 -5.37 1.03 0.00 0.80 0.00 0.00 33.01 29.52 1i6e s GLN 99 CO 0.62 -2.11 1.74 1.04 -0.50 0.00 0.00 175.29 176.07