#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i6e n ALA 2 N 0.00 4.44 -3.05 3.04 0.00 -1.26 -2.19 120.51 121.49 1i6e n ALA 2 Ca 0.00 -4.77 -0.39 0.00 0.00 0.00 0.00 53.44 48.28 1i6e n ALA 2 Cb 0.00 -1.20 -0.12 0.00 0.00 0.00 0.00 19.45 18.13 1i6e n ALA 2 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1i6e s ASP 3 N -2.44 5.42 0.36 0.00 2.15 -1.26 -4.89 116.67 116.02 1i6e s ASP 3 Ca 0.39 -0.92 0.13 0.00 0.43 0.00 0.00 52.55 52.58 1i6e s ASP 3 Cb 0.15 -1.93 0.70 0.00 -0.30 0.00 0.00 42.92 41.53 1i6e s ASP 3 CO -0.01 -0.30 1.81 1.55 -0.17 0.00 0.00 175.17 178.05 1i6e h PRO 4 N 8.31 0.00 -0.59 4.34 0.13 -1.85 -1.94 132.00 140.40 1i6e h PRO 4 Ca -0.27 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.83 1i6e h PRO 4 Cb 1.11 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.21 1i6e h PRO 4 CO 0.62 0.39 0.23 0.00 -0.23 0.00 0.00 178.00 179.02 1i6e h ALA 5 N 1.61 0.77 -0.81 -0.56 0.00 -1.96 -1.00 119.26 117.30 1i6e h ALA 5 Ca -0.00 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.70 1i6e h ALA 5 Cb 0.69 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.22 1i6e h ALA 5 CO 0.05 0.38 0.38 0.00 0.00 0.00 0.00 179.25 180.06 1i6e h ALA 6 N 1.08 1.13 -0.80 0.00 0.00 -1.91 -3.20 119.26 115.56 1i6e h ALA 6 Ca 0.20 -0.17 0.08 0.00 0.00 0.00 0.00 54.91 55.02 1i6e h ALA 6 Cb 0.21 -0.32 -0.05 0.00 0.00 0.00 0.00 17.79 17.62 1i6e h ALA 6 CO -0.02 0.65 0.53 0.78 0.00 0.00 0.00 179.25 181.19 1i6e h GLY 7 N 1.18 1.10 1.07 0.00 0.00 -1.16 -1.56 103.07 103.70 1i6e h GLY 7 Ca 0.28 -0.33 0.03 0.00 0.00 0.00 0.00 47.33 47.31 1i6e h GLY 7 CO -0.03 0.22 0.55 -2.09 0.00 0.00 0.00 176.54 175.18 1i6e h GLU 8 N 0.82 1.00 -0.32 4.80 4.22 -1.21 0.22 114.58 124.10 1i6e h GLU 8 Ca 0.36 -0.06 -0.04 0.00 0.08 0.00 0.00 59.36 59.70 1i6e h GLU 8 Cb 0.33 -0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.34 1i6e h GLU 8 CO -0.13 0.66 0.04 0.87 -2.18 0.00 0.00 179.01 178.27 1i6e h LYS 9 N 1.03 0.55 -1.00 1.92 1.57 -1.43 -3.18 116.57 116.03 1i6e h LYS 9 Ca 0.33 -0.16 0.07 0.00 -1.87 0.00 0.00 60.65 59.02 1i6e h LYS 9 Cb 0.03 -0.06 -0.07 0.00 0.08 0.00 0.00 32.23 32.21 1i6e h LYS 9 CO -0.10 0.65 0.64 0.28 -0.57 0.00 0.00 179.45 180.36 1i6e h VAL 10 N 0.37 1.07 0.00 0.50 2.07 -1.19 -2.47 116.25 116.59 1i6e h VAL 10 Ca 0.10 -0.40 0.00 0.00 0.82 0.00 0.00 66.70 67.22 1i6e h VAL 10 Cb 0.38 -0.18 0.00 0.00 -1.52 0.00 0.00 31.29 29.96 1i6e h VAL 10 CO 0.01 0.21 0.17 0.15 0.02 0.00 0.00 177.57 178.13 1i6e h PHE 11 N 1.15 0.00 -1.04 1.57 3.04 -0.93 -1.60 116.94 119.13 1i6e h PHE 11 Ca 0.44 0.00 0.34 0.00 3.98 0.00 0.00 57.97 62.73 1i6e h PHE 11 Cb 0.20 0.00 -0.14 0.00 2.56 0.00 0.00 35.95 38.57 1i6e h PHE 11 CO -0.00 0.00 0.61 0.78 -2.02 0.00 0.00 178.31 177.68 1i6e h GLY 12 N 0.00 1.93 1.65 2.40 0.00 -1.44 0.60 103.07 108.20 1i6e h GLY 12 Ca 0.00 -0.22 -0.06 0.00 0.00 0.00 0.00 47.33 47.05 1i6e h GLY 12 CO 0.00 -0.47 -0.11 0.50 0.00 0.00 0.00 176.54 176.46 1i6e h LYS 13 N 0.28 0.43 0.09 4.80 1.57 -1.49 -3.36 116.57 118.90 1i6e h LYS 13 Ca 0.74 -0.11 -0.32 0.00 -1.87 0.00 0.00 60.65 59.09 1i6e h LYS 13 Cb 1.80 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 34.04 1i6e h LYS 13 CO -0.57 0.55 -1.70 0.00 -0.57 0.00 0.00 179.45 177.16 1i6e h LYS 15 N 0.05 0.00 -0.49 0.00 2.10 -1.08 -1.74 116.57 115.42 1i6e h LYS 15 Ca -0.30 0.00 0.12 0.00 -2.00 0.00 0.00 60.65 58.46 1i6e h LYS 15 Cb 2.02 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 33.33 1i6e h LYS 15 CO 0.12 0.00 0.34 0.00 -2.00 0.00 0.00 179.45 177.91 1i6e h ALA 16 N 1.90 2.28 0.00 0.07 0.00 -1.82 -3.33 119.26 118.36 1i6e h ALA 16 Ca 0.06 -0.01 -0.27 0.00 0.00 0.00 0.00 54.91 54.68 1i6e h ALA 16 Cb 0.27 -0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.01 1i6e h ALA 16 CO -0.00 -0.41 -2.04 0.00 0.00 0.00 0.00 179.25 176.80 1i6e s HIS 18 N -2.37 2.87 0.09 0.00 3.76 -0.70 -1.51 115.29 117.43 1i6e s HIS 18 Ca -0.23 -0.14 -0.06 0.00 -0.15 0.00 0.00 55.06 54.48 1i6e s HIS 18 Cb 0.06 -1.74 -0.05 0.00 1.11 0.00 0.00 32.58 31.96 1i6e s HIS 18 CO 0.44 0.18 0.33 0.21 -0.85 0.00 0.00 174.74 175.05 1i6e s LYS 19 N -0.50 3.61 -0.16 1.40 2.47 -1.25 -4.25 119.74 121.06 1i6e s LYS 19 Ca 0.07 -0.08 0.15 0.00 -1.56 0.00 0.00 55.97 54.55 1i6e s LYS 19 Cb -0.12 -2.95 0.70 0.00 -1.46 0.00 0.00 37.83 34.00 1i6e s LYS 19 CO 0.02 0.55 1.59 1.28 0.16 0.00 0.00 175.35 178.95 1i6e n LEU 20 N 0.51 4.82 -3.09 5.43 4.77 -1.26 -0.92 117.00 127.26 1i6e n LEU 20 Ca -0.06 -2.44 -0.23 0.00 -0.03 0.00 0.00 56.01 53.26 1i6e n LEU 20 Cb 0.52 -0.61 -0.04 0.00 -2.33 0.00 0.00 43.42 40.96 1i6e n LEU 20 CO 0.46 0.67 -0.06 -0.67 -1.33 0.00 0.00 177.39 176.47 1i6e n ASP 21 N 0.81 2.52 0.00 -1.43 2.03 -1.26 -4.62 116.55 114.60 1i6e n ASP 21 Ca 0.24 -3.31 0.00 0.00 0.52 0.00 0.00 54.79 52.25 1i6e n ASP 21 Cb 0.96 -0.60 0.00 0.00 -0.72 0.00 0.00 41.12 40.76 1i6e n ASP 21 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1i6e n GLY 22 N 0.13 1.00 3.78 0.27 0.00 -1.26 -4.96 105.19 104.15 1i6e n GLY 22 Ca 0.28 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.93 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 0.00 6.96 -0.27 1.61 0.01 -1.26 -4.68 114.94 117.32 1i6e s ASN 23 Ca 0.00 1.96 -0.05 0.00 -0.71 0.00 0.00 52.86 54.07 1i6e s ASN 23 Cb 0.00 -2.58 0.01 0.00 0.41 0.00 0.00 41.25 39.09 1i6e s ASN 23 CO 0.00 -0.34 0.01 -1.81 -1.51 0.00 0.00 177.10 173.45 1i6e s ASP 24 N -1.60 4.73 0.00 -1.22 1.01 -1.26 -3.73 116.67 114.60 1i6e s ASP 24 Ca 0.55 -0.70 0.00 0.00 0.71 0.00 0.00 52.55 53.11 1i6e s ASP 24 Cb -0.20 -1.79 0.00 0.00 1.01 0.00 0.00 42.92 41.94 1i6e s ASP 24 CO 0.26 -0.14 0.00 0.61 0.21 0.00 0.00 175.17 176.11 1i6e n GLY 25 N 4.79 0.86 0.08 0.21 0.00 -1.26 -4.97 105.19 104.90 1i6e n GLY 25 Ca -0.16 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.73 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 1.42 -1.69 1.61 2.07 -1.86 -3.45 116.25 114.35 1i6e h VAL 26 Ca 0.00 -1.36 -0.46 0.00 0.82 0.00 0.00 66.70 65.70 1i6e h VAL 26 Cb 0.00 2.24 -0.01 0.00 -1.52 0.00 0.00 31.29 32.00 1i6e h VAL 26 CO 0.00 0.37 -0.36 -0.83 0.02 0.00 0.00 177.57 176.77 1i6e s GLY 27 N -3.40 1.81 1.19 2.17 0.00 -0.57 -5.02 107.32 103.51 1i6e s GLY 27 Ca -0.16 -1.62 -0.18 0.00 0.00 0.00 0.00 44.72 42.75 1i6e s GLY 27 CO 0.70 -1.50 1.09 2.56 0.00 0.00 0.00 173.10 175.95 1i6e s PRO 28 N -4.16 -1.15 0.05 2.90 0.04 -1.26 -4.53 135.00 126.88 1i6e s PRO 28 Ca 0.47 0.04 -0.31 0.00 0.04 0.00 0.00 61.00 61.24 1i6e s PRO 28 Cb -0.08 -1.60 -0.07 0.00 0.04 0.00 0.00 34.50 32.80 1i6e s PRO 28 CO 0.30 -3.69 1.45 -3.38 0.04 0.00 0.00 177.00 171.73 1i6e s HIS 29 N -2.94 2.89 -2.23 0.56 -3.43 -1.24 -3.93 115.29 104.96 1i6e s HIS 29 Ca 0.70 0.75 0.26 0.00 -0.80 0.00 0.00 55.06 55.97 1i6e s HIS 29 Cb -0.11 -3.74 0.65 0.00 -1.43 0.00 0.00 32.58 27.94 1i6e s HIS 29 CO 0.57 -2.74 1.50 1.28 -2.00 0.00 0.00 174.74 173.35 1i6e n LEU 30 N 4.95 1.64 -4.59 5.38 4.77 -0.10 -4.78 117.00 124.27 1i6e n LEU 30 Ca 0.13 -0.53 -0.42 0.00 -0.03 0.00 0.00 56.01 55.16 1i6e n LEU 30 Cb 0.42 -0.04 -0.03 0.00 -2.33 0.00 0.00 43.42 41.44 1i6e n LEU 30 CO 0.59 0.29 1.64 0.54 -1.33 0.00 0.00 177.39 179.13 1i6e s ASN 31 N -2.26 5.66 0.00 -1.43 4.22 -1.25 -3.16 114.94 116.72 1i6e s ASN 31 Ca 0.28 1.37 0.00 0.00 -2.14 0.00 0.00 52.86 52.37 1i6e s ASN 31 Cb 0.20 -2.52 0.00 0.00 1.28 0.00 0.00 41.25 40.21 1i6e s ASN 31 CO 0.43 -1.88 0.00 0.61 -2.04 0.00 0.00 177.10 174.22 1i6e n GLY 32 N 5.56 0.56 0.10 0.45 0.00 -0.51 -4.89 105.19 106.45 1i6e n GLY 32 Ca 0.25 -0.42 -0.13 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.07 1.18 -2.20 1.61 3.14 -1.19 -4.59 118.33 115.22 1i6e n VAL 33 Ca 0.00 -0.52 -0.43 0.00 -2.96 0.00 0.00 64.34 60.43 1i6e n VAL 33 Cb 0.47 -1.06 -0.02 0.00 -1.06 0.00 0.00 33.84 32.17 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 -2.41 3.70 0.00 1.55 1.01 -1.26 -1.13 120.40 121.86 1i6e s VAL 34 Ca -0.23 0.70 0.00 0.00 0.00 0.00 0.00 61.98 62.45 1i6e s VAL 34 Cb 0.07 -3.98 0.00 0.00 0.00 0.00 0.00 36.38 32.47 1i6e s VAL 34 CO 0.53 -0.64 0.00 0.61 0.00 0.00 0.00 175.10 175.60 1i6e n GLY 35 N 5.25 2.64 3.77 4.51 0.00 -0.04 -5.01 105.19 116.30 1i6e n GLY 35 Ca 0.19 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.04 3.79 0.34 1.61 3.52 -0.28 -4.43 118.95 123.45 1i6e s ARG 36 Ca 0.00 2.05 -0.27 0.00 -0.13 0.00 0.00 55.73 57.38 1i6e s ARG 36 Cb 0.00 -2.58 -0.12 0.00 -1.56 0.00 0.00 34.95 30.68 1i6e s ARG 36 CO 0.00 -0.61 1.15 2.41 -0.81 0.00 0.00 175.30 177.44 1i6e n THR 37 N -0.22 2.09 -1.97 4.11 -1.04 -1.26 -0.29 114.28 115.70 1i6e n THR 37 Ca 0.06 -0.50 -0.42 0.00 -2.04 0.00 0.00 64.05 61.14 1i6e n THR 37 Cb 0.45 -1.32 -0.03 0.00 -1.82 0.00 0.00 70.33 67.62 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 -1.11 3.42 -0.98 12.58 1.01 -0.41 -1.90 120.40 133.02 1i6e s VAL 38 Ca 0.58 0.62 -0.04 0.00 0.00 0.00 0.00 61.98 63.14 1i6e s VAL 38 Cb -0.61 -3.40 0.00 0.00 0.00 0.00 0.00 36.38 32.37 1i6e s VAL 38 CO 0.61 -0.04 0.84 0.00 0.00 0.00 0.00 175.10 176.50 1i6e n ALA 39 N 6.72 -1.26 -1.65 5.51 0.00 -1.26 -4.57 120.51 124.00 1i6e n ALA 39 Ca 0.17 0.14 -0.21 0.00 0.00 0.00 0.00 53.44 53.54 1i6e n ALA 39 Cb 0.42 -3.20 0.09 0.00 0.00 0.00 0.00 19.45 16.77 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 -1.39 5.77 3.12 0.00 0.00 -0.80 -4.87 105.19 107.03 1i6e n GLY 40 Ca -0.10 -2.10 -0.34 0.00 0.00 0.00 0.00 46.02 43.48 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 -4.22 2.87 -0.75 1.61 1.01 -1.26 -4.85 120.40 114.81 1i6e s VAL 41 Ca 0.53 -1.78 -0.26 0.00 0.00 0.00 0.00 61.98 60.47 1i6e s VAL 41 Cb 0.44 -2.83 -0.01 0.00 0.00 0.00 0.00 36.38 33.98 1i6e s VAL 41 CO 0.01 -0.36 1.70 -1.81 0.00 0.00 0.00 175.10 174.65 1i6e s ASP 42 N 1.34 5.58 0.00 3.32 1.01 -1.26 -2.62 116.67 124.04 1i6e s ASP 42 Ca 0.01 -0.25 0.00 0.00 0.71 0.00 0.00 52.55 53.02 1i6e s ASP 42 Cb -0.21 -2.55 0.00 0.00 1.01 0.00 0.00 42.92 41.18 1i6e s ASP 42 CO -0.04 -2.24 0.00 0.61 0.21 0.00 0.00 175.17 173.71 1i6e n GLY 43 N 6.00 2.41 3.75 0.21 0.00 -1.26 -5.14 105.19 111.17 1i6e n GLY 43 Ca 0.22 -0.29 -0.39 0.00 0.00 0.00 0.00 46.02 45.55 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 3.72 -0.48 1.61 5.36 -1.08 -5.06 117.98 122.05 1i6e s PHE 44 Ca 0.00 1.36 -0.29 0.00 -0.96 0.00 0.00 56.93 57.05 1i6e s PHE 44 Cb 0.00 -2.73 0.02 0.00 -0.34 0.00 0.00 43.02 39.96 1i6e s PHE 44 CO 0.00 0.31 1.33 0.54 -1.46 0.00 0.00 175.22 175.93 1i6e s ASN 45 N -0.12 6.37 0.18 6.13 4.22 -1.26 -4.90 114.94 125.56 1i6e s ASN 45 Ca 0.35 0.55 -0.05 0.00 -2.14 0.00 0.00 52.86 51.57 1i6e s ASN 45 Cb -0.20 -2.54 -0.06 0.00 1.28 0.00 0.00 41.25 39.73 1i6e s ASN 45 CO 0.21 -1.46 0.42 -0.31 -2.04 0.00 0.00 177.10 173.92 1i6e s TYR 46 N 5.30 3.47 0.71 1.54 2.02 -1.26 -5.11 117.35 124.01 1i6e s TYR 46 Ca 0.54 0.60 -0.13 0.00 -0.37 0.00 0.00 57.07 57.72 1i6e s TYR 46 Cb -0.11 -2.05 0.03 0.00 -0.40 0.00 0.00 41.96 39.43 1i6e s TYR 46 CO 0.30 0.38 1.10 -1.54 -1.57 0.00 0.00 175.55 174.22 1i6e s SER 47 N -2.54 4.82 0.16 2.29 1.04 -1.26 -4.80 113.70 113.40 1i6e s SER 47 Ca 0.42 1.93 -0.16 0.00 0.48 0.00 0.00 55.95 58.62 1i6e s SER 47 Cb -0.12 -2.54 0.07 0.00 0.10 0.00 0.00 66.02 63.54 1i6e s SER 47 CO 0.25 -1.82 1.73 0.44 0.98 0.00 0.00 173.24 174.82 1i6e h ASP 48 N -0.49 0.03 0.58 7.02 3.32 -2.00 -0.84 116.42 124.04 1i6e h ASP 48 Ca -0.45 0.06 -0.06 0.00 0.02 0.00 0.00 57.03 56.60 1i6e h ASP 48 Cb 1.24 0.07 -0.01 0.00 0.22 0.00 0.00 39.33 40.86 1i6e h ASP 48 CO 0.53 0.05 -0.27 1.55 -1.72 0.00 0.00 179.24 179.38 1i6e h PRO 49 N 0.20 0.00 -0.18 3.56 0.13 -1.87 -0.41 132.00 133.43 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 0.19 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.31 1i6e h PRO 49 CO -0.22 0.27 0.07 1.98 -0.23 0.00 0.00 178.00 179.87 1i6e h MET 50 N 0.00 0.27 -0.41 0.86 1.85 -1.75 -2.04 114.93 113.71 1i6e h MET 50 Ca -0.00 -0.05 0.02 0.00 -0.61 0.00 0.00 59.70 59.05 1i6e h MET 50 Cb 0.64 -0.04 -0.03 0.00 0.43 0.00 0.00 31.60 32.60 1i6e h MET 50 CO 0.04 0.35 0.24 0.87 -0.40 0.00 0.00 176.91 178.01 1i6e h LYS 51 N 0.13 0.48 0.00 0.39 1.57 -1.08 -3.21 116.57 114.86 1i6e h LYS 51 Ca 0.06 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.81 1i6e h LYS 51 Cb 0.18 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.38 1i6e h LYS 51 CO -0.00 0.32 0.00 0.00 -0.57 0.00 0.00 179.45 179.19 1i6e n ALA 52 N -2.24 1.81 0.20 3.86 0.00 -0.17 -4.21 120.51 119.76 1i6e n ALA 52 Ca 0.01 0.04 -0.15 0.00 0.00 0.00 0.00 53.44 53.34 1i6e n ALA 52 Cb 0.05 -1.39 -0.08 0.00 0.00 0.00 0.00 19.45 18.04 1i6e n ALA 52 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1i6e h HIS 53 N 0.00 -0.42 0.00 0.00 6.17 -1.36 -3.50 115.15 116.03 1i6e h HIS 53 Ca 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 60.37 61.07 1i6e h HIS 53 Cb 0.42 0.14 0.00 0.00 2.52 0.00 0.00 27.41 30.49 1i6e h HIS 53 CO 0.00 -0.23 0.00 0.41 0.71 0.00 0.00 177.93 178.82 1i6e n GLY 54 N -1.15 -1.49 7.00 5.26 0.00 -1.26 -5.08 105.19 108.48 1i6e n GLY 54 Ca -0.10 -1.53 0.00 0.00 0.00 0.00 0.00 46.02 44.39 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 -1.50 -0.40 3.20 -0.02 0.00 -1.26 -4.58 105.19 100.63 1i6e n GLY 55 Ca 0.00 -1.08 -0.15 0.00 0.00 0.00 0.00 46.02 44.79 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 1.65 -1.22 1.61 1.11 -1.26 -1.29 116.67 113.27 1i6e s ASP 56 Ca 0.00 -0.84 -0.19 0.00 0.18 0.00 0.00 52.55 51.70 1i6e s ASP 56 Cb 0.00 -0.01 -0.01 0.00 1.07 0.00 0.00 42.92 43.96 1i6e s ASP 56 CO 0.00 -0.24 1.94 0.79 1.18 0.00 0.00 175.17 178.83 1i6e n TRP 57 N 0.43 3.46 -1.51 4.23 7.02 0.60 -4.82 117.44 126.85 1i6e n TRP 57 Ca -0.15 -2.38 -0.31 0.00 -1.02 0.00 0.00 57.50 53.64 1i6e n TRP 57 Cb 0.58 -2.45 0.06 0.00 -2.42 0.00 0.00 31.31 27.07 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 5.66 3.88 0.41 -0.99 -4.23 -1.26 -0.87 115.64 118.25 1i6e s THR 58 Ca 0.56 0.62 0.10 0.00 -1.18 0.00 0.00 61.69 61.79 1i6e s THR 58 Cb 0.07 -3.30 0.30 0.00 1.34 0.00 0.00 72.50 70.91 1i6e s THR 58 CO 0.06 -0.80 2.00 1.55 -0.54 0.00 0.00 174.62 176.89 1i6e h PRO 59 N -0.79 0.50 -0.16 3.99 0.13 -1.98 -0.08 132.00 133.61 1i6e h PRO 59 Ca -0.44 -0.03 -0.03 0.00 -0.87 0.00 0.00 66.00 64.63 1i6e h PRO 59 Cb 1.21 -0.11 -0.01 0.00 0.13 0.00 0.00 31.00 32.23 1i6e h PRO 59 CO 0.56 0.33 -0.01 1.49 -0.23 0.00 0.00 178.00 180.13 1i6e h GLU 60 N 0.51 0.29 -0.62 0.86 4.81 -1.99 -1.49 114.58 116.95 1i6e h GLU 60 Ca 0.24 -0.10 0.03 0.00 -0.13 0.00 0.00 59.36 59.40 1i6e h GLU 60 Cb 0.31 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.62 1i6e h GLU 60 CO -0.07 0.53 0.38 0.00 -0.73 0.00 0.00 179.01 179.13 1i6e h ALA 61 N 0.75 0.81 -0.43 2.92 0.00 -1.80 -1.47 119.26 120.04 1i6e h ALA 61 Ca 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.95 1i6e h ALA 61 Cb 0.41 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 1i6e h ALA 61 CO 0.01 0.12 0.27 -0.07 0.00 0.00 0.00 179.25 179.58 1i6e h LEU 62 N 0.74 0.45 -0.69 0.00 3.38 -1.12 -1.34 115.31 116.73 1i6e h LEU 62 Ca 0.25 -0.00 0.07 0.00 0.09 0.00 0.00 57.88 58.29 1i6e h LEU 62 Cb 0.03 -0.10 -0.06 0.00 0.09 0.00 0.00 40.66 40.61 1i6e h LEU 62 CO -0.11 0.33 0.37 1.56 0.09 0.00 0.00 178.44 180.68 1i6e h GLN 63 N 0.55 0.64 0.72 1.13 4.20 -1.12 0.62 115.11 121.85 1i6e h GLN 63 Ca 0.16 -0.04 -0.04 0.00 0.06 0.00 0.00 58.65 58.80 1i6e h GLN 63 Cb -0.03 -0.15 0.01 0.00 0.30 0.00 0.00 27.48 27.61 1i6e h GLN 63 CO -0.06 0.43 -0.35 0.93 -0.67 0.00 0.00 178.83 179.11 1i6e h GLU 64 N 0.66 -0.94 -0.86 1.46 4.39 -1.23 -1.98 114.58 116.08 1i6e h GLU 64 Ca 0.32 0.06 -0.02 0.00 0.34 0.00 0.00 59.36 60.07 1i6e h GLU 64 Cb 0.26 0.21 -0.04 0.00 -0.10 0.00 0.00 28.75 29.09 1i6e h GLU 64 CO -0.22 -0.62 0.45 0.35 -1.16 0.00 0.00 179.01 177.82 1i6e h PHE 65 N -1.01 1.19 0.00 4.33 3.57 -1.22 -2.80 116.94 121.00 1i6e h PHE 65 Ca -0.10 -0.04 -0.04 0.00 3.53 0.00 0.00 57.97 61.33 1i6e h PHE 65 Cb 0.75 -0.38 -0.01 0.00 2.79 0.00 0.00 35.95 39.11 1i6e h PHE 65 CO -0.02 0.84 -0.17 -0.07 -2.23 0.00 0.00 178.31 176.66 1i6e h LEU 66 N 1.20 0.00 0.21 0.59 3.38 -0.99 -1.83 115.31 117.88 1i6e h LEU 66 Ca 0.30 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.26 1i6e h LEU 66 Cb 0.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.81 1i6e h LEU 66 CO -0.05 0.17 -0.10 0.74 0.09 0.00 0.00 178.44 179.30 1i6e h THR 67 N 0.00 0.83 -2.11 0.22 2.02 -1.11 0.26 112.91 113.02 1i6e h THR 67 Ca -0.00 -0.19 -0.14 0.00 0.77 0.00 0.00 66.41 66.85 1i6e h THR 67 Cb 0.75 0.94 -0.29 0.00 -1.74 0.00 0.00 68.15 67.81 1i6e h THR 67 CO 0.02 0.04 -0.45 0.21 0.37 0.00 0.00 175.52 175.71 1i6e s ASN 68 N -5.02 0.11 -0.02 4.18 3.84 -1.08 -3.70 114.94 113.25 1i6e s ASN 68 Ca -0.15 0.45 -0.23 0.00 0.21 0.00 0.00 52.86 53.15 1i6e s ASN 68 Cb 0.04 1.16 -0.22 0.00 -0.55 0.00 0.00 41.25 41.68 1i6e s ASN 68 CO 0.64 -0.28 1.09 1.55 -2.79 0.00 0.00 177.10 177.31 1i6e h PRO 69 N 8.19 0.27 0.00 0.43 0.13 -1.54 -3.02 132.00 136.45 1i6e h PRO 69 Ca -0.18 -0.26 -0.07 0.00 -0.87 0.00 0.00 66.00 64.62 1i6e h PRO 69 Cb 1.14 0.07 -0.01 0.00 0.13 0.00 0.00 31.00 32.33 1i6e h PRO 69 CO 0.23 0.95 -0.33 0.87 -0.23 0.00 0.00 178.00 179.49 1i6e h LYS 70 N -0.32 0.00 -0.55 0.86 1.57 -1.85 -0.38 116.57 115.90 1i6e h LYS 70 Ca -0.04 0.00 -0.09 0.00 -1.87 0.00 0.00 60.65 58.65 1i6e h LYS 70 Cb 1.05 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.34 1i6e h LYS 70 CO 0.07 0.33 -0.01 0.00 -0.57 0.00 0.00 179.45 179.26 1i6e h ALA 71 N 1.67 0.74 0.39 3.86 0.00 -1.97 -3.24 119.26 120.71 1i6e h ALA 71 Ca -0.00 -0.30 -0.02 0.00 0.00 0.00 0.00 54.91 54.58 1i6e h ALA 71 Cb 0.61 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1i6e h ALA 71 CO 0.04 0.57 -0.19 0.28 0.00 0.00 0.00 179.25 179.96 1i6e h VAL 72 N 0.85 0.29 -3.24 0.00 2.07 -1.38 -3.40 116.25 111.43 1i6e h VAL 72 Ca 0.15 -0.66 -0.74 0.00 0.82 0.00 0.00 66.70 66.27 1i6e h VAL 72 Cb 0.55 0.46 -0.25 0.00 -1.52 0.00 0.00 31.29 30.53 1i6e h VAL 72 CO 0.03 0.06 -0.32 -0.69 0.02 0.00 0.00 177.57 176.67 1i6e s VAL 73 N -3.79 4.87 -0.67 2.57 1.01 -0.17 -5.05 120.40 119.17 1i6e s VAL 73 Ca -0.11 -1.42 -0.26 0.00 0.00 0.00 0.00 61.98 60.18 1i6e s VAL 73 Cb 0.01 -4.05 -0.01 0.00 0.00 0.00 0.00 36.38 32.33 1i6e s VAL 73 CO 0.37 -0.72 1.68 -0.75 0.00 0.00 0.00 175.10 175.69 1i6e s LYS 74 N 1.54 2.81 0.00 2.72 2.20 -1.22 -2.35 119.74 125.44 1i6e s LYS 74 Ca 0.04 0.27 0.00 0.00 -0.36 0.00 0.00 55.97 55.92 1i6e s LYS 74 Cb -0.27 -4.38 0.00 0.00 -1.51 0.00 0.00 37.83 31.68 1i6e s LYS 74 CO 0.03 -2.58 0.00 0.41 -0.36 0.00 0.00 175.35 172.85 1i6e n GLY 75 N 5.68 1.34 3.72 5.54 0.00 -1.26 -4.79 105.19 115.43 1i6e n GLY 75 Ca 0.16 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 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 3.92 -1.32 2.61 -1.32 -0.99 -4.61 115.64 111.93 1i6e s THR 76 Ca 0.00 1.48 0.00 0.00 -1.21 0.00 0.00 61.69 61.96 1i6e s THR 76 Cb 0.00 -3.95 0.00 0.00 -1.51 0.00 0.00 72.50 67.04 1i6e s THR 76 CO 0.00 0.17 0.56 2.29 -2.21 0.00 0.00 174.62 175.43 1i6e n LYS 77 N 3.30 0.85 -2.49 7.08 2.85 -1.26 -4.79 118.16 123.70 1i6e n LYS 77 Ca 0.07 0.00 -0.41 0.00 -1.05 0.00 0.00 58.31 56.92 1i6e n LYS 77 Cb 0.46 -1.29 -0.03 0.00 -0.65 0.00 0.00 35.03 33.52 1i6e n LYS 77 CO 0.00 0.00 0.00 1.41 -0.05 0.00 0.00 177.40 178.76 1i6e s MET 78 N -1.32 3.21 -1.25 -1.58 1.75 -1.26 -4.96 119.30 113.89 1i6e s MET 78 Ca 0.00 0.01 -0.17 0.00 -1.25 0.00 0.00 55.69 54.28 1i6e s MET 78 Cb 0.00 -4.16 -0.02 0.00 2.84 0.00 0.00 34.83 33.49 1i6e s MET 78 CO 0.00 -2.09 2.11 0.00 -0.65 0.00 0.00 175.02 174.39 1i6e n ALA 79 N 9.52 4.73 -3.69 4.11 0.00 -1.26 -4.77 120.51 129.16 1i6e n ALA 79 Ca 0.07 -3.70 -0.19 0.00 0.00 0.00 0.00 53.44 49.62 1i6e n ALA 79 Cb 0.49 -3.57 -0.16 0.00 0.00 0.00 0.00 19.45 16.21 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 3.93 0.47 -0.01 0.00 5.36 -1.26 -5.09 117.98 121.39 1i6e s PHE 80 Ca 0.51 -0.07 -0.24 0.00 -0.96 0.00 0.00 56.93 56.16 1i6e s PHE 80 Cb 0.13 -0.52 -0.17 0.00 -0.34 0.00 0.00 43.02 42.12 1i6e s PHE 80 CO -0.02 -0.17 1.17 0.00 -1.46 0.00 0.00 175.22 174.74 1i6e h ALA 81 N 7.36 -0.31 0.00 11.12 0.00 -1.97 -3.41 119.26 132.05 1i6e h ALA 81 Ca -0.38 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.33 1i6e h ALA 81 Cb 1.14 0.12 0.00 0.00 0.00 0.00 0.00 17.79 19.05 1i6e h ALA 81 CO 0.44 -0.46 0.00 0.41 0.00 0.00 0.00 179.25 179.64 1i6e n GLY 82 N -0.06 3.67 3.24 0.00 0.00 -1.26 -4.43 105.19 106.35 1i6e n GLY 82 Ca -0.09 -1.06 -0.43 0.00 0.00 0.00 0.00 46.02 44.45 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 6.00 0.27 0.99 1.43 0.93 -4.99 118.68 123.31 1i6e s LEU 83 Ca 0.00 -2.23 0.03 0.00 -1.03 0.00 0.00 54.13 50.90 1i6e s LEU 83 Cb 0.00 -2.08 0.36 0.00 0.03 0.00 0.00 46.19 44.51 1i6e s LEU 83 CO 0.00 -0.65 1.68 1.55 0.23 0.00 0.00 176.35 179.16 1i6e h PRO 84 N 8.16 0.43 -6.50 1.29 0.13 -1.86 -3.38 132.00 130.28 1i6e h PRO 84 Ca -0.12 -0.19 -0.53 0.00 -0.87 0.00 0.00 66.00 64.29 1i6e h PRO 84 Cb 1.05 -0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.17 1i6e h PRO 84 CO 0.85 0.72 0.46 0.15 -0.23 0.00 0.00 178.00 179.96 1i6e s LYS 85 N -4.31 4.53 0.20 0.86 3.01 -1.26 -5.00 119.74 117.77 1i6e s LYS 85 Ca -0.06 1.62 -0.10 0.00 -1.01 0.00 0.00 55.97 56.41 1i6e s LYS 85 Cb 0.13 -3.37 0.22 0.00 -1.01 0.00 0.00 37.83 33.80 1i6e s LYS 85 CO 0.79 -0.08 1.78 0.97 0.51 0.00 0.00 175.35 179.32 1i6e h ILE 86 N 4.41 0.90 -0.73 2.17 2.10 -2.01 -3.13 117.51 121.22 1i6e h ILE 86 Ca -0.42 -0.18 0.12 0.00 1.08 0.00 0.00 64.86 65.46 1i6e h ILE 86 Cb 1.22 0.32 -0.08 0.00 -1.09 0.00 0.00 36.82 37.18 1i6e h ILE 86 CO 0.77 0.10 0.32 1.05 -1.08 0.00 0.00 178.15 179.30 1i6e h GLU 87 N 0.53 0.49 -0.58 2.19 4.11 -1.95 0.16 114.58 119.53 1i6e h GLU 87 Ca 0.28 -0.03 0.01 0.00 0.07 0.00 0.00 59.36 59.69 1i6e h GLU 87 Cb 0.24 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 29.35 1i6e h GLU 87 CO -0.22 0.32 0.38 -0.44 0.07 0.00 0.00 179.01 179.12 1i6e h ASP 88 N 0.50 0.64 0.26 3.06 5.19 -1.88 -0.13 116.42 124.07 1i6e h ASP 88 Ca 0.38 -0.01 -0.01 0.00 -0.62 0.00 0.00 57.03 56.77 1i6e h ASP 88 Cb 0.51 -0.15 0.00 0.00 0.18 0.00 0.00 39.33 39.87 1i6e h ASP 88 CO -0.35 0.46 -0.12 0.03 -3.12 0.00 0.00 179.24 176.14 1i6e h ARG 89 N 0.76 -0.34 -0.73 3.56 3.08 -1.44 -2.83 114.38 116.45 1i6e h ARG 89 Ca 0.22 0.02 0.01 0.00 0.07 0.00 0.00 59.98 60.30 1i6e h ARG 89 Cb -0.06 0.08 -0.04 0.00 0.08 0.00 0.00 29.97 30.02 1i6e h ARG 89 CO -0.06 -0.01 0.48 0.00 -1.07 0.00 0.00 179.97 179.31 1i6e h ALA 90 N -0.09 0.93 -0.13 0.04 0.00 -0.74 0.54 119.26 119.81 1i6e h ALA 90 Ca -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1i6e h ALA 90 Cb 0.48 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1i6e h ALA 90 CO 0.06 0.31 0.09 -0.91 0.00 0.00 0.00 179.25 178.80 1i6e h ASN 91 N 0.96 0.15 -0.53 0.00 2.35 -0.51 -1.33 115.58 116.67 1i6e h ASN 91 Ca 0.27 -0.01 0.02 0.00 -0.55 0.00 0.00 56.30 56.03 1i6e h ASN 91 Cb -0.08 -0.04 -0.03 0.00 0.05 0.00 0.00 38.32 38.22 1i6e h ASN 91 CO -0.07 0.11 0.34 0.25 -1.65 0.00 0.00 177.43 176.41 1i6e h LEU 92 N 0.18 0.56 -0.63 1.61 5.85 -1.40 -1.54 115.31 119.94 1i6e h LEU 92 Ca 0.05 -0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.74 1i6e h LEU 92 Cb -0.02 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 40.85 1i6e h LEU 92 CO -0.01 0.40 0.31 0.40 -0.34 0.00 0.00 178.44 179.20 1i6e h ILE 93 N 0.68 1.21 -0.73 4.05 2.04 -0.90 0.19 117.51 124.04 1i6e h ILE 93 Ca 0.20 -0.59 0.11 0.00 1.00 0.00 0.00 64.86 65.58 1i6e h ILE 93 Cb -0.03 0.45 -0.08 0.00 -0.74 0.00 0.00 36.82 36.42 1i6e h ILE 93 CO -0.07 0.24 0.35 0.00 0.00 0.00 0.00 178.15 178.67 1i6e h ALA 94 N 1.14 1.03 -0.12 1.87 0.00 -1.19 0.25 119.26 122.23 1i6e h ALA 94 Ca 0.22 0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.20 1i6e h ALA 94 Cb 0.10 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1i6e h ALA 94 CO -0.03 -0.09 0.08 -0.92 0.00 0.00 0.00 179.25 178.29 1i6e h TYR 95 N 0.57 0.16 0.00 0.00 3.20 -1.01 -2.37 116.97 117.52 1i6e h TYR 95 Ca 0.38 0.00 -0.04 0.00 3.14 0.00 0.00 58.73 62.21 1i6e h TYR 95 Cb 0.46 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.67 1i6e h TYR 95 CO -0.12 0.11 -0.18 -0.07 -1.64 0.00 0.00 178.16 176.27 1i6e h LEU 96 N 0.15 0.00 -1.06 2.82 3.38 -0.83 0.14 115.31 119.91 1i6e h LEU 96 Ca 0.04 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.95 1i6e h LEU 96 Cb -0.00 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.73 1i6e h LEU 96 CO -0.01 0.18 -0.05 -0.33 0.09 0.00 0.00 178.44 178.32 1i6e h GLU 97 N 0.00 0.61 -0.20 1.13 5.08 -0.94 -3.25 114.58 117.01 1i6e h GLU 97 Ca -0.00 -0.16 -0.04 0.00 -1.00 0.00 0.00 59.36 58.16 1i6e h GLU 97 Cb 0.48 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.65 1i6e h GLU 97 CO 0.02 0.67 -0.02 0.78 -1.00 0.00 0.00 179.01 179.46 1i6e h GLY 98 N 0.92 0.40 -6.05 -3.84 0.00 -0.85 -3.36 103.07 90.29 1i6e h GLY 98 Ca 0.11 -0.31 -0.72 0.00 0.00 0.00 0.00 47.33 46.41 1i6e h GLY 98 CO 0.02 0.28 2.79 -1.06 0.00 0.00 0.00 176.54 178.58 1i6e n GLN 99 N -4.66 3.26 0.00 4.80 1.13 0.43 -5.06 117.38 117.28 1i6e n GLN 99 Ca -0.05 -2.92 0.00 0.00 -1.94 0.00 0.00 57.00 52.10 1i6e n GLN 99 Cb 0.25 -3.10 0.00 0.00 0.11 0.00 0.00 30.24 27.51 1i6e n GLN 99 CO 0.00 0.00 0.00 0.94 -1.44 0.00 0.00 177.06 176.56