#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 0.00 -2.63 3.17 0.00 -1.24 -4.80 120.51 115.01 1i6e n ALA 2 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.02 1i6e n ALA 2 Cb 0.00 -1.12 -0.03 0.00 0.00 0.00 0.00 19.45 18.30 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 -2.04 6.83 0.37 0.00 -1.08 -1.26 -4.79 116.67 114.69 1i6e s ASP 3 Ca 0.00 0.92 0.18 0.00 -0.52 0.00 0.00 52.55 53.13 1i6e s ASP 3 Cb 0.00 -2.48 0.66 0.00 -1.46 0.00 0.00 42.92 39.65 1i6e s ASP 3 CO 0.00 -0.71 1.73 1.55 0.52 0.00 0.00 175.17 178.26 1i6e h PRO 4 N 7.99 0.00 -0.20 4.34 0.13 -1.86 -2.37 132.00 140.03 1i6e h PRO 4 Ca -0.22 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.90 1i6e h PRO 4 Cb 1.08 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.20 1i6e h PRO 4 CO 0.95 0.39 0.10 0.00 -0.23 0.00 0.00 178.00 179.21 1i6e h ALA 5 N 1.61 0.25 -0.94 -0.56 0.00 -1.94 -1.14 119.26 116.55 1i6e h ALA 5 Ca -0.00 -0.07 0.09 0.00 0.00 0.00 0.00 54.91 54.93 1i6e h ALA 5 Cb 0.90 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 18.54 1i6e h ALA 5 CO 0.05 -0.20 0.58 0.00 0.00 0.00 0.00 179.25 179.68 1i6e h ALA 6 N 0.97 1.35 -0.70 0.00 0.00 -1.92 -3.02 119.26 115.94 1i6e h ALA 6 Ca 0.07 0.01 0.08 0.00 0.00 0.00 0.00 54.91 55.07 1i6e h ALA 6 Cb 0.10 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 17.63 1i6e h ALA 6 CO -0.01 0.25 0.46 0.78 0.00 0.00 0.00 179.25 180.73 1i6e h GLY 7 N 0.98 0.88 1.01 0.00 0.00 -1.20 -1.42 103.07 103.32 1i6e h GLY 7 Ca 0.44 -0.27 0.00 0.00 0.00 0.00 0.00 47.33 47.50 1i6e h GLY 7 CO -0.23 0.18 0.50 -2.09 0.00 0.00 0.00 176.54 174.91 1i6e h GLU 8 N 0.66 1.07 -0.54 4.80 4.81 -1.09 0.45 114.58 124.74 1i6e h GLU 8 Ca 0.31 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 59.46 1i6e h GLU 8 Cb 0.36 -0.23 -0.03 0.00 0.63 0.00 0.00 28.75 29.49 1i6e h GLU 8 CO -0.11 0.73 0.35 0.87 -0.73 0.00 0.00 179.01 180.12 1i6e h LYS 9 N 1.09 0.73 -0.91 1.92 1.57 -1.39 -3.05 116.57 116.53 1i6e h LYS 9 Ca 0.29 -0.05 0.03 0.00 -1.87 0.00 0.00 60.65 59.05 1i6e h LYS 9 Cb -0.08 -0.16 -0.05 0.00 0.08 0.00 0.00 32.23 32.02 1i6e h LYS 9 CO -0.06 0.50 0.59 0.28 -0.57 0.00 0.00 179.45 180.19 1i6e h VAL 10 N 0.74 1.15 0.00 0.50 2.07 -1.19 -2.72 116.25 116.80 1i6e h VAL 10 Ca 0.20 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 67.32 1i6e h VAL 10 Cb -0.05 -0.09 0.00 0.00 -1.52 0.00 0.00 31.29 29.62 1i6e h VAL 10 CO -0.04 0.21 0.25 0.15 0.02 0.00 0.00 177.57 178.16 1i6e h PHE 11 N 1.15 0.00 -1.15 1.57 3.04 -0.79 -2.08 116.94 118.67 1i6e h PHE 11 Ca 0.36 0.00 0.37 0.00 3.98 0.00 0.00 57.97 62.69 1i6e h PHE 11 Cb 0.00 0.00 -0.13 0.00 2.56 0.00 0.00 35.95 38.38 1i6e h PHE 11 CO -0.01 0.00 0.71 0.78 -2.02 0.00 0.00 178.31 177.77 1i6e h GLY 12 N 0.00 1.61 1.11 2.40 0.00 -1.44 0.59 103.07 107.34 1i6e h GLY 12 Ca 0.00 -0.17 -0.09 0.00 0.00 0.00 0.00 47.33 47.07 1i6e h GLY 12 CO 0.00 -0.42 0.04 0.50 0.00 0.00 0.00 176.54 176.65 1i6e h LYS 13 N 0.20 1.07 0.10 4.80 1.57 -1.59 -3.36 116.57 119.35 1i6e h LYS 13 Ca 0.76 -0.32 -0.26 0.00 -1.87 0.00 0.00 60.65 58.96 1i6e h LYS 13 Cb 2.11 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 34.31 1i6e h LYS 13 CO -0.49 1.02 -1.20 0.00 -0.57 0.00 0.00 179.45 178.21 1i6e h LYS 15 N 0.06 0.43 -0.54 0.00 2.10 -1.08 -1.34 116.57 116.19 1i6e h LYS 15 Ca -0.11 -0.03 0.08 0.00 -2.00 0.00 0.00 60.65 58.60 1i6e h LYS 15 Cb 1.93 -0.10 -0.03 0.00 -0.90 0.00 0.00 32.23 33.13 1i6e h LYS 15 CO 0.19 0.28 0.36 0.00 -2.00 0.00 0.00 179.45 178.29 1i6e h ALA 16 N 1.71 2.00 0.01 0.07 0.00 -1.81 -3.30 119.26 117.93 1i6e h ALA 16 Ca 0.25 -0.01 -0.39 0.00 0.00 0.00 0.00 54.91 54.76 1i6e h ALA 16 Cb 0.42 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 18.06 1i6e h ALA 16 CO -0.07 -0.11 -2.44 0.00 0.00 0.00 0.00 179.25 176.63 1i6e s HIS 18 N -2.52 3.01 0.13 0.00 3.76 -0.53 -1.77 115.29 117.37 1i6e s HIS 18 Ca -0.34 0.06 0.04 0.00 -0.15 0.00 0.00 55.06 54.68 1i6e s HIS 18 Cb 0.09 -1.70 -0.04 0.00 1.11 0.00 0.00 32.58 32.04 1i6e s HIS 18 CO 0.60 0.40 0.11 0.15 -0.85 0.00 0.00 174.74 175.15 1i6e s LYS 19 N -1.07 2.88 0.00 1.40 1.02 -1.26 -4.26 119.74 118.44 1i6e s LYS 19 Ca 0.15 -0.81 0.16 0.00 0.02 0.00 0.00 55.97 55.49 1i6e s LYS 19 Cb -0.11 -2.67 0.38 0.00 -0.52 0.00 0.00 37.83 34.91 1i6e s LYS 19 CO 0.04 0.51 1.29 1.28 -0.92 0.00 0.00 175.35 177.56 1i6e n LEU 20 N -0.04 3.14 -2.97 3.17 4.77 -1.26 -1.30 117.00 122.51 1i6e n LEU 20 Ca -0.08 -1.76 -0.30 0.00 -0.03 0.00 0.00 56.01 53.83 1i6e n LEU 20 Cb 0.54 -0.26 -0.02 0.00 -2.33 0.00 0.00 43.42 41.34 1i6e n LEU 20 CO 0.43 0.74 0.45 0.47 -1.33 0.00 0.00 177.39 178.16 1i6e n ASP 21 N 0.99 5.19 0.00 -1.43 8.00 -1.26 -4.61 116.55 123.43 1i6e n ASP 21 Ca 0.15 -3.70 0.00 0.00 0.71 0.00 0.00 54.79 51.95 1i6e n ASP 21 Cb 0.49 -0.67 0.00 0.00 -0.02 0.00 0.00 41.12 40.92 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 -0.28 0.26 3.32 0.44 0.00 -1.26 -4.98 105.19 102.69 1i6e n GLY 22 Ca 0.36 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.16 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 -2.23 2.64 0.25 1.61 0.01 -1.26 -4.92 114.94 111.03 1i6e s ASN 23 Ca 0.00 -0.79 -0.22 0.00 -0.71 0.00 0.00 52.86 51.13 1i6e s ASN 23 Cb 0.00 -0.15 -0.09 0.00 0.41 0.00 0.00 41.25 41.42 1i6e s ASN 23 CO 0.00 0.00 0.80 -1.81 -1.51 0.00 0.00 177.10 174.58 1i6e s ASP 24 N -2.38 7.19 0.00 -1.22 1.01 -1.26 -3.70 116.67 116.31 1i6e s ASP 24 Ca 0.12 1.58 0.00 0.00 0.71 0.00 0.00 52.55 54.96 1i6e s ASP 24 Cb -0.07 -2.48 0.00 0.00 1.01 0.00 0.00 42.92 41.38 1i6e s ASP 24 CO 0.06 0.02 0.00 0.61 0.21 0.00 0.00 175.17 176.07 1i6e n GLY 25 N 0.77 1.90 0.09 0.21 0.00 -1.26 -4.99 105.19 101.91 1i6e n GLY 25 Ca -0.01 -0.03 -0.15 0.00 0.00 0.00 0.00 46.02 45.82 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 1.59 -2.01 1.61 2.07 -1.66 -3.46 116.25 114.39 1i6e h VAL 26 Ca 0.00 -2.03 -0.44 0.00 0.82 0.00 0.00 66.70 65.04 1i6e h VAL 26 Cb 0.00 2.91 0.04 0.00 -1.52 0.00 0.00 31.29 32.72 1i6e h VAL 26 CO 0.00 0.55 -0.07 -0.83 0.02 0.00 0.00 177.57 177.24 1i6e s GLY 27 N -3.97 1.84 1.10 2.17 0.00 -0.73 -5.02 107.32 102.70 1i6e s GLY 27 Ca -0.16 -1.56 -0.16 0.00 0.00 0.00 0.00 44.72 42.83 1i6e s GLY 27 CO 0.73 -1.24 1.11 2.56 0.00 0.00 0.00 173.10 176.27 1i6e s PRO 28 N -4.72 -0.41 0.00 2.90 0.04 -1.26 -4.61 135.00 126.94 1i6e s PRO 28 Ca 0.59 0.15 -0.30 0.00 0.04 0.00 0.00 61.00 61.48 1i6e s PRO 28 Cb -0.09 -1.67 -0.07 0.00 0.04 0.00 0.00 34.50 32.71 1i6e s PRO 28 CO 0.38 -3.22 1.62 -3.38 0.04 0.00 0.00 177.00 172.45 1i6e s HIS 29 N -3.04 2.25 -1.51 0.56 -3.43 -1.24 -4.02 115.29 104.85 1i6e s HIS 29 Ca 0.68 0.31 0.28 0.00 -0.80 0.00 0.00 55.06 55.54 1i6e s HIS 29 Cb -0.13 -3.90 1.10 0.00 -1.43 0.00 0.00 32.58 28.21 1i6e s HIS 29 CO 0.56 -3.70 1.79 1.28 -2.00 0.00 0.00 174.74 172.68 1i6e n LEU 30 N 6.33 0.47 -4.61 5.38 4.77 -0.42 -4.61 117.00 124.31 1i6e n LEU 30 Ca 0.16 0.04 -0.43 0.00 -0.03 0.00 0.00 56.01 55.75 1i6e n LEU 30 Cb 0.42 -0.22 -0.03 0.00 -2.33 0.00 0.00 43.42 41.26 1i6e n LEU 30 CO 0.62 0.09 1.61 0.54 -1.33 0.00 0.00 177.39 178.93 1i6e s ASN 31 N -2.59 5.91 0.00 -1.43 4.22 -1.26 -3.09 114.94 116.70 1i6e s ASN 31 Ca 0.25 1.73 0.00 0.00 -2.14 0.00 0.00 52.86 52.69 1i6e s ASN 31 Cb 0.20 -2.52 0.00 0.00 1.28 0.00 0.00 41.25 40.20 1i6e s ASN 31 CO 0.51 -1.62 0.00 0.61 -2.04 0.00 0.00 177.10 174.56 1i6e n GLY 32 N 5.28 0.75 0.10 0.45 0.00 -0.56 -4.80 105.19 106.40 1i6e n GLY 32 Ca 0.24 -0.74 -0.15 0.00 0.00 0.00 0.00 46.02 45.37 1i6e n GLY 32 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 1i6e h VAL 33 N 0.00 1.51 -2.71 1.61 3.04 -1.80 -3.39 116.25 114.51 1i6e h VAL 33 Ca 0.00 -3.09 -0.57 0.00 -1.01 0.00 0.00 66.70 62.03 1i6e h VAL 33 Cb 0.97 2.93 -0.03 0.00 -2.01 0.00 0.00 31.29 33.15 1i6e h VAL 33 CO 0.00 0.90 1.25 -0.69 -1.01 0.00 0.00 177.57 178.01 1i6e s VAL 34 N -2.66 3.54 0.00 1.51 1.01 -1.26 -1.27 120.40 121.27 1i6e s VAL 34 Ca -0.04 0.53 0.00 0.00 0.00 0.00 0.00 61.98 62.48 1i6e s VAL 34 Cb 0.07 -3.78 0.00 0.00 0.00 0.00 0.00 36.38 32.68 1i6e s VAL 34 CO 0.88 -0.53 0.00 0.61 0.00 0.00 0.00 175.10 176.06 1i6e n GLY 35 N 5.39 3.10 3.78 4.51 0.00 -0.18 -5.01 105.19 116.77 1i6e n GLY 35 Ca 0.21 0.00 -0.36 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 -0.24 3.75 0.37 1.61 3.52 -0.40 -4.48 118.95 123.08 1i6e s ARG 36 Ca 0.00 1.65 -0.26 0.00 -0.13 0.00 0.00 55.73 56.99 1i6e s ARG 36 Cb 0.00 -2.31 -0.12 0.00 -1.56 0.00 0.00 34.95 30.96 1i6e s ARG 36 CO 0.00 -0.53 1.11 2.41 -0.81 0.00 0.00 175.30 177.48 1i6e n THR 37 N -0.64 2.24 -2.07 4.11 -1.04 -1.26 -0.29 114.28 115.34 1i6e n THR 37 Ca 0.08 -0.50 -0.42 0.00 -2.04 0.00 0.00 64.05 61.17 1i6e n THR 37 Cb 0.49 -1.26 -0.03 0.00 -1.82 0.00 0.00 70.33 67.71 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 -1.17 3.69 -0.87 12.58 1.01 -0.44 -2.05 120.40 133.15 1i6e s VAL 38 Ca 0.60 0.83 -0.03 0.00 0.00 0.00 0.00 61.98 63.39 1i6e s VAL 38 Cb -0.59 -3.54 -0.03 0.00 0.00 0.00 0.00 36.38 32.22 1i6e s VAL 38 CO 0.59 -0.08 0.74 0.00 0.00 0.00 0.00 175.10 176.35 1i6e n ALA 39 N 7.10 -1.86 -0.01 5.51 0.00 -1.26 -4.53 120.51 125.46 1i6e n ALA 39 Ca 0.17 0.05 0.10 0.00 0.00 0.00 0.00 53.44 53.75 1i6e n ALA 39 Cb 0.43 -3.57 -0.16 0.00 0.00 0.00 0.00 19.45 16.15 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 -1.21 -0.92 3.51 0.00 0.00 -0.87 -4.82 105.19 100.87 1i6e n GLY 40 Ca -0.12 -0.48 -0.42 0.00 0.00 0.00 0.00 46.02 45.00 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 -3.39 4.12 -0.26 1.61 1.01 -1.26 -4.93 120.40 117.30 1i6e s VAL 41 Ca -0.07 -0.57 -0.29 0.00 0.00 0.00 0.00 61.98 61.04 1i6e s VAL 41 Cb 0.13 -4.89 -0.02 0.00 0.00 0.00 0.00 36.38 31.59 1i6e s VAL 41 CO 0.84 -1.74 1.67 -0.62 0.00 0.00 0.00 175.10 175.25 1i6e s ASP 42 N 4.14 6.22 0.00 3.32 2.15 -1.26 -1.77 116.67 129.47 1i6e s ASP 42 Ca 0.36 1.49 0.00 0.00 0.43 0.00 0.00 52.55 54.83 1i6e s ASP 42 Cb -0.06 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.03 1i6e s ASP 42 CO 0.00 -1.41 0.00 0.61 -0.17 0.00 0.00 175.17 174.20 1i6e n GLY 43 N 4.93 3.74 3.71 2.66 0.00 -1.26 -5.12 105.19 113.84 1i6e n GLY 43 Ca 0.20 -0.80 -0.42 0.00 0.00 0.00 0.00 46.02 45.00 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 3.53 -1.01 1.61 5.36 -0.73 -5.01 117.98 121.73 1i6e s PHE 44 Ca 0.00 1.50 -0.22 0.00 -0.96 0.00 0.00 56.93 57.25 1i6e s PHE 44 Cb 0.00 -3.26 0.06 0.00 -0.34 0.00 0.00 43.02 39.48 1i6e s PHE 44 CO 0.00 -0.60 1.41 1.21 -1.46 0.00 0.00 175.22 175.78 1i6e s ASN 45 N 1.07 6.52 0.62 6.13 2.47 -1.26 -4.94 114.94 125.55 1i6e s ASN 45 Ca 0.55 -1.53 -0.16 0.00 0.42 0.00 0.00 52.86 52.14 1i6e s ASN 45 Cb -0.24 -2.55 -0.02 0.00 -1.45 0.00 0.00 41.25 36.99 1i6e s ASN 45 CO 0.27 -1.45 1.09 -0.31 -3.72 0.00 0.00 177.10 172.98 1i6e s TYR 46 N 4.70 2.78 0.68 0.43 2.02 -1.26 -5.05 117.35 121.65 1i6e s TYR 46 Ca 0.44 1.54 -0.16 0.00 -0.37 0.00 0.00 57.07 58.52 1i6e s TYR 46 Cb -0.01 -3.11 0.01 0.00 -0.40 0.00 0.00 41.96 38.45 1i6e s TYR 46 CO -0.10 -1.43 1.18 -1.54 -1.57 0.00 0.00 175.55 172.09 1i6e s SER 47 N -2.57 4.68 0.16 2.29 1.04 -1.26 -4.81 113.70 113.23 1i6e s SER 47 Ca 0.66 2.26 -0.16 0.00 0.48 0.00 0.00 55.95 59.19 1i6e s SER 47 Cb -0.19 -2.58 0.07 0.00 0.10 0.00 0.00 66.02 63.42 1i6e s SER 47 CO 0.38 -1.93 1.75 0.44 0.98 0.00 0.00 173.24 174.86 1i6e h ASP 48 N 0.06 0.16 0.43 7.02 5.19 -1.97 -1.56 116.42 125.74 1i6e h ASP 48 Ca -0.48 0.04 -0.02 0.00 -0.62 0.00 0.00 57.03 55.94 1i6e h ASP 48 Cb 1.28 0.02 -0.00 0.00 0.18 0.00 0.00 39.33 40.81 1i6e h ASP 48 CO 0.52 0.13 -0.12 1.55 -3.12 0.00 0.00 179.24 178.20 1i6e h PRO 49 N 0.30 0.00 -0.10 3.56 0.13 -1.87 -0.33 132.00 133.69 1i6e h PRO 49 Ca 0.17 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.28 1i6e h PRO 49 Cb 0.14 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.26 1i6e h PRO 49 CO -0.16 0.12 0.01 1.98 -0.23 0.00 0.00 178.00 179.71 1i6e h MET 50 N 0.00 0.18 -0.47 0.86 -1.53 -1.74 -2.13 114.93 110.10 1i6e h MET 50 Ca -0.00 -0.05 0.04 0.00 -3.44 0.00 0.00 59.70 56.25 1i6e h MET 50 Cb 0.36 -0.02 -0.04 0.00 -0.55 0.00 0.00 31.60 31.35 1i6e h MET 50 CO 0.02 0.40 0.22 0.87 0.14 0.00 0.00 176.91 178.55 1i6e h LYS 51 N -0.07 0.42 0.00 0.39 1.57 -1.15 -3.16 116.57 114.57 1i6e h LYS 51 Ca 0.03 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1i6e h LYS 51 Cb 0.31 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.53 1i6e h LYS 51 CO 0.00 0.28 0.00 0.00 -0.57 0.00 0.00 179.45 179.16 1i6e n ALA 52 N -2.33 1.83 0.20 3.86 0.00 -0.15 -4.19 120.51 119.73 1i6e n ALA 52 Ca 0.04 0.03 -0.14 0.00 0.00 0.00 0.00 53.44 53.37 1i6e n ALA 52 Cb 0.13 -1.39 -0.08 0.00 0.00 0.00 0.00 19.45 18.11 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 -0.45 0.00 0.00 6.17 -1.34 -3.50 115.15 116.02 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 0.44 0.15 0.00 0.00 2.52 0.00 0.00 27.41 30.52 1i6e h HIS 53 CO 0.00 -0.17 0.00 0.41 0.71 0.00 0.00 177.93 178.88 1i6e n GLY 54 N -0.75 -1.47 7.00 5.26 0.00 -1.26 -5.08 105.19 108.90 1i6e n GLY 54 Ca -0.10 -1.54 0.00 0.00 0.00 0.00 0.00 46.02 44.38 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 -1.54 -0.15 3.16 -0.02 0.00 -1.26 -4.58 105.19 100.80 1i6e n GLY 55 Ca 0.00 -1.02 -0.15 0.00 0.00 0.00 0.00 46.02 44.85 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 1.42 -1.25 1.61 1.11 -1.26 -1.33 116.67 112.97 1i6e s ASP 56 Ca 0.00 -0.76 -0.19 0.00 0.18 0.00 0.00 52.55 51.78 1i6e s ASP 56 Cb 0.00 0.00 0.00 0.00 1.07 0.00 0.00 42.92 44.00 1i6e s ASP 56 CO 0.00 -0.23 1.89 0.79 1.18 0.00 0.00 175.17 178.79 1i6e n TRP 57 N 0.74 3.74 -1.37 4.23 7.02 0.61 -4.81 117.44 127.60 1i6e n TRP 57 Ca -0.17 -2.42 -0.31 0.00 -1.02 0.00 0.00 57.50 53.58 1i6e n TRP 57 Cb 0.57 -2.54 0.08 0.00 -2.42 0.00 0.00 31.31 27.00 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 5.86 3.50 0.39 -0.99 -4.23 -1.26 -1.01 115.64 117.90 1i6e s THR 58 Ca 0.57 0.49 0.08 0.00 -1.18 0.00 0.00 61.69 61.64 1i6e s THR 58 Cb 0.05 -3.07 0.29 0.00 1.34 0.00 0.00 72.50 71.12 1i6e s THR 58 CO 0.07 -0.64 1.99 1.55 -0.54 0.00 0.00 174.62 177.06 1i6e h PRO 59 N -1.02 0.60 0.03 3.99 0.13 -1.98 -0.69 132.00 133.05 1i6e h PRO 59 Ca -0.44 -0.04 -0.00 0.00 -0.87 0.00 0.00 66.00 64.65 1i6e h PRO 59 Cb 1.23 -0.14 0.00 0.00 0.13 0.00 0.00 31.00 32.22 1i6e h PRO 59 CO 0.54 0.40 -0.01 1.49 -0.23 0.00 0.00 178.00 180.18 1i6e h GLU 60 N 0.62 -0.03 -0.80 0.86 4.81 -1.99 -0.91 114.58 117.14 1i6e h GLU 60 Ca 0.26 0.00 0.04 0.00 -0.13 0.00 0.00 59.36 59.52 1i6e h GLU 60 Cb 0.23 0.01 -0.05 0.00 0.63 0.00 0.00 28.75 29.57 1i6e h GLU 60 CO -0.07 0.01 0.51 0.00 -0.73 0.00 0.00 179.01 178.73 1i6e h ALA 61 N 0.90 1.06 -0.52 2.92 0.00 -1.81 -1.66 119.26 120.15 1i6e h ALA 61 Ca -0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.85 1i6e h ALA 61 Cb 0.06 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1i6e h ALA 61 CO 0.01 0.31 0.21 -0.07 0.00 0.00 0.00 179.25 179.70 1i6e h LEU 62 N 0.98 0.71 -0.59 0.00 3.38 -1.19 -0.66 115.31 117.94 1i6e h LEU 62 Ca 0.32 -0.17 0.12 0.00 0.09 0.00 0.00 57.88 58.24 1i6e h LEU 62 Cb 0.03 -0.18 -0.09 0.00 0.09 0.00 0.00 40.66 40.51 1i6e h LEU 62 CO -0.12 0.68 0.06 1.56 0.09 0.00 0.00 178.44 180.72 1i6e h GLN 63 N 0.70 0.18 0.85 1.13 1.08 -1.02 -0.00 115.11 118.03 1i6e h GLN 63 Ca 0.17 -0.01 -0.04 0.00 -1.45 0.00 0.00 58.65 57.32 1i6e h GLN 63 Cb 0.19 -0.04 0.01 0.00 -0.05 0.00 0.00 27.48 27.59 1i6e h GLN 63 CO -0.01 0.12 -0.41 0.93 -0.95 0.00 0.00 178.83 178.50 1i6e h GLU 64 N 0.18 -1.11 -0.89 1.46 5.08 -1.25 -2.65 114.58 115.41 1i6e h GLU 64 Ca 0.31 0.08 -0.02 0.00 -1.00 0.00 0.00 59.36 58.72 1i6e h GLU 64 Cb 0.48 0.25 -0.04 0.00 0.50 0.00 0.00 28.75 29.94 1i6e h GLU 64 CO -0.45 -0.74 0.47 0.35 -1.00 0.00 0.00 179.01 177.65 1i6e h PHE 65 N -1.17 1.23 0.00 4.33 3.57 -1.11 -2.72 116.94 121.07 1i6e h PHE 65 Ca -0.12 -0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.35 1i6e h PHE 65 Cb 0.88 -0.39 0.00 0.00 2.79 0.00 0.00 35.95 39.23 1i6e h PHE 65 CO 0.03 0.86 0.00 -0.07 -2.23 0.00 0.00 178.31 176.90 1i6e h LEU 66 N 1.25 0.00 0.38 0.59 3.38 -1.13 -1.91 115.31 117.87 1i6e h LEU 66 Ca 0.31 0.00 -0.02 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 40.80 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 0.62 -2.15 0.22 2.02 -1.15 0.20 112.91 112.67 1i6e h THR 67 Ca 0.00 -0.34 -0.16 0.00 0.77 0.00 0.00 66.41 66.68 1i6e h THR 67 Cb 0.59 0.78 -0.30 0.00 -1.74 0.00 0.00 68.15 67.48 1i6e h THR 67 CO 0.00 0.06 -0.48 0.21 0.37 0.00 0.00 175.52 175.68 1i6e s ASN 68 N -4.88 0.28 -0.01 4.18 3.84 -1.14 -3.70 114.94 113.50 1i6e s ASN 68 Ca -0.15 0.35 -0.22 0.00 0.21 0.00 0.00 52.86 53.05 1i6e s ASN 68 Cb 0.03 1.05 -0.22 0.00 -0.55 0.00 0.00 41.25 41.56 1i6e s ASN 68 CO 0.58 -0.29 1.10 1.55 -2.79 0.00 0.00 177.10 177.26 1i6e h PRO 69 N 8.20 0.30 0.00 0.43 0.13 -1.55 -2.95 132.00 136.56 1i6e h PRO 69 Ca -0.18 -0.29 -0.04 0.00 -0.87 0.00 0.00 66.00 64.61 1i6e h PRO 69 Cb 1.14 0.08 -0.01 0.00 0.13 0.00 0.00 31.00 32.34 1i6e h PRO 69 CO 0.24 0.98 -0.19 0.87 -0.23 0.00 0.00 178.00 179.66 1i6e h LYS 70 N -0.26 0.00 -0.35 0.86 1.57 -1.84 -0.38 116.57 116.16 1i6e h LYS 70 Ca -0.04 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 58.64 1i6e h LYS 70 Cb 1.09 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.40 1i6e h LYS 70 CO 0.08 0.19 -0.18 0.00 -0.57 0.00 0.00 179.45 178.97 1i6e h ALA 71 N 1.81 0.50 0.37 3.86 0.00 -1.97 -3.31 119.26 120.51 1i6e h ALA 71 Ca -0.00 -0.35 -0.02 0.00 0.00 0.00 0.00 54.91 54.54 1i6e h ALA 71 Cb 0.51 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1i6e h ALA 71 CO 0.03 0.43 -0.18 0.28 0.00 0.00 0.00 179.25 179.80 1i6e h VAL 72 N 0.52 0.20 -3.23 0.00 2.07 -1.33 -3.40 116.25 111.09 1i6e h VAL 72 Ca 0.08 -0.68 -0.74 0.00 0.82 0.00 0.00 66.70 66.18 1i6e h VAL 72 Cb 0.72 0.33 -0.23 0.00 -1.52 0.00 0.00 31.29 30.60 1i6e h VAL 72 CO 0.05 0.05 -0.26 -0.69 0.02 0.00 0.00 177.57 176.74 1i6e s VAL 73 N -3.51 5.20 -0.86 2.57 1.01 -0.17 -5.04 120.40 119.60 1i6e s VAL 73 Ca -0.10 -1.15 -0.25 0.00 0.00 0.00 0.00 61.98 60.49 1i6e s VAL 73 Cb 0.01 -4.21 0.01 0.00 0.00 0.00 0.00 36.38 32.19 1i6e s VAL 73 CO 0.31 -0.69 1.58 -0.75 0.00 0.00 0.00 175.10 175.56 1i6e s LYS 74 N 1.72 3.10 0.00 2.72 2.47 -1.25 -2.44 119.74 126.07 1i6e s LYS 74 Ca 0.05 -0.44 0.00 0.00 -1.56 0.00 0.00 55.97 54.02 1i6e s LYS 74 Cb -0.26 -4.84 0.00 0.00 -1.46 0.00 0.00 37.83 31.28 1i6e s LYS 74 CO 0.06 -2.54 0.00 0.41 0.16 0.00 0.00 175.35 173.44 1i6e n GLY 75 N 6.31 1.84 3.72 5.54 0.00 -1.26 -4.79 105.19 116.54 1i6e n GLY 75 Ca 0.25 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.85 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 3.86 -1.96 2.61 -1.32 -1.02 -4.60 115.64 111.22 1i6e s THR 76 Ca 0.00 1.44 0.00 0.00 -1.21 0.00 0.00 61.69 61.92 1i6e s THR 76 Cb 0.00 -3.92 0.00 0.00 -1.51 0.00 0.00 72.50 67.07 1i6e s THR 76 CO 0.00 0.17 0.68 2.29 -2.21 0.00 0.00 174.62 175.54 1i6e n LYS 77 N 3.28 0.69 -2.15 7.08 2.85 -1.26 -4.72 118.16 123.93 1i6e n LYS 77 Ca 0.07 0.00 -0.37 0.00 -1.05 0.00 0.00 58.31 56.96 1i6e n LYS 77 Cb 0.46 -1.01 -0.03 0.00 -0.65 0.00 0.00 35.03 33.79 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 -1.96 2.75 -1.28 -1.58 1.75 -1.26 -4.94 119.30 112.77 1i6e s MET 78 Ca 0.00 0.20 -0.18 0.00 -1.25 0.00 0.00 55.69 54.46 1i6e s MET 78 Cb 0.00 -4.55 0.02 0.00 2.84 0.00 0.00 34.83 33.14 1i6e s MET 78 CO 0.00 -2.75 1.95 0.00 -0.65 0.00 0.00 175.02 173.58 1i6e n ALA 79 N 12.27 4.00 -3.75 4.11 0.00 -1.26 -4.76 120.51 131.12 1i6e n ALA 79 Ca 0.22 -3.70 -0.15 0.00 0.00 0.00 0.00 53.44 49.81 1i6e n ALA 79 Cb 0.50 -3.57 -0.16 0.00 0.00 0.00 0.00 19.45 16.23 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 4.80 -0.04 -0.00 0.00 5.36 -1.26 -5.10 117.98 121.74 1i6e s PHE 80 Ca 0.54 0.28 -0.25 0.00 -0.96 0.00 0.00 56.93 56.54 1i6e s PHE 80 Cb 0.08 -0.21 -0.18 0.00 -0.34 0.00 0.00 43.02 42.38 1i6e s PHE 80 CO 0.03 -0.13 1.25 0.00 -1.46 0.00 0.00 175.22 174.91 1i6e h ALA 81 N 7.41 -0.22 0.00 11.12 0.00 -1.97 -3.41 119.26 132.19 1i6e h ALA 81 Ca -0.41 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.30 1i6e h ALA 81 Cb 1.13 0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.00 1i6e h ALA 81 CO 0.42 -0.43 0.00 0.41 0.00 0.00 0.00 179.25 179.65 1i6e n GLY 82 N -0.11 3.70 3.27 0.00 0.00 -1.26 -4.41 105.19 106.38 1i6e n GLY 82 Ca -0.09 -1.00 -0.44 0.00 0.00 0.00 0.00 46.02 44.49 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 6.14 0.26 0.99 1.43 0.71 -5.00 118.68 123.21 1i6e s LEU 83 Ca 0.00 -2.12 0.03 0.00 -1.03 0.00 0.00 54.13 51.01 1i6e s LEU 83 Cb 0.00 -2.13 0.33 0.00 0.03 0.00 0.00 46.19 44.41 1i6e s LEU 83 CO 0.00 -0.71 1.63 1.55 0.23 0.00 0.00 176.35 179.05 1i6e h PRO 84 N 8.37 0.34 -6.58 1.29 0.13 -1.85 -3.38 132.00 130.32 1i6e h PRO 84 Ca -0.16 -0.18 -0.52 0.00 -0.87 0.00 0.00 66.00 64.27 1i6e h PRO 84 Cb 1.07 0.01 0.01 0.00 0.13 0.00 0.00 31.00 32.21 1i6e h PRO 84 CO 0.90 0.74 0.52 0.15 -0.23 0.00 0.00 178.00 180.07 1i6e s LYS 85 N -4.08 4.51 0.22 0.86 1.02 -1.26 -5.00 119.74 116.01 1i6e s LYS 85 Ca -0.05 1.75 -0.09 0.00 0.02 0.00 0.00 55.97 57.60 1i6e s LYS 85 Cb 0.13 -3.30 0.23 0.00 -0.52 0.00 0.00 37.83 34.36 1i6e s LYS 85 CO 0.80 -0.08 1.85 0.97 -0.92 0.00 0.00 175.35 177.97 1i6e h ILE 86 N 4.06 1.09 -0.01 2.17 6.09 -2.01 -3.13 117.51 125.76 1i6e h ILE 86 Ca -0.43 -0.31 0.03 0.00 -1.37 0.00 0.00 64.86 62.78 1i6e h ILE 86 Cb 1.21 0.10 -0.04 0.00 0.47 0.00 0.00 36.82 38.56 1i6e h ILE 86 CO 0.76 0.17 -0.20 1.05 -3.07 0.00 0.00 178.15 176.86 1i6e h GLU 87 N 0.91 -0.30 -0.91 2.19 4.11 -1.98 -0.48 114.58 118.12 1i6e h GLU 87 Ca 0.31 0.02 0.18 0.00 0.07 0.00 0.00 59.36 59.94 1i6e h GLU 87 Cb 0.05 0.07 -0.10 0.00 0.50 0.00 0.00 28.75 29.27 1i6e h GLU 87 CO -0.13 -0.20 0.49 -0.44 0.07 0.00 0.00 179.01 178.80 1i6e h ASP 88 N -0.31 0.57 0.31 3.06 5.19 -1.96 0.31 116.42 123.59 1i6e h ASP 88 Ca 0.06 0.11 -0.02 0.00 -0.62 0.00 0.00 57.03 56.56 1i6e h ASP 88 Cb 0.39 0.02 0.00 0.00 0.18 0.00 0.00 39.33 39.92 1i6e h ASP 88 CO -0.19 0.19 -0.15 0.03 -3.12 0.00 0.00 179.24 176.00 1i6e h ARG 89 N 0.62 -0.40 -0.46 3.56 3.08 -1.48 -2.90 114.38 116.41 1i6e h ARG 89 Ca 0.52 0.03 0.01 0.00 0.07 0.00 0.00 59.98 60.61 1i6e h ARG 89 Cb 0.82 0.09 -0.03 0.00 0.08 0.00 0.00 29.97 30.94 1i6e h ARG 89 CO -0.40 -0.08 0.29 0.00 -1.07 0.00 0.00 179.97 178.71 1i6e h ALA 90 N -0.22 0.58 -0.15 0.04 0.00 -0.74 -0.44 119.26 118.33 1i6e h ALA 90 Ca -0.04 -0.02 0.05 0.00 0.00 0.00 0.00 54.91 54.89 1i6e h ALA 90 Cb 0.50 -0.17 -0.06 0.00 0.00 0.00 0.00 17.79 18.07 1i6e h ALA 90 CO 0.07 0.00 -0.21 -0.91 0.00 0.00 0.00 179.25 178.20 1i6e h ASN 91 N 0.59 -0.65 -0.41 0.00 -0.26 -0.55 -1.38 115.58 112.92 1i6e h ASN 91 Ca 0.17 0.11 -0.00 0.00 -0.56 0.00 0.00 56.30 56.03 1i6e h ASN 91 Cb -0.04 0.30 -0.02 0.00 -1.06 0.00 0.00 38.32 37.50 1i6e h ASN 91 CO -0.05 -0.26 0.25 0.25 -1.06 0.00 0.00 177.43 176.56 1i6e h LEU 92 N -0.25 0.48 -0.78 1.61 5.85 -1.47 -2.13 115.31 118.62 1i6e h LEU 92 Ca 0.11 -0.04 -0.01 0.00 0.84 0.00 0.00 57.88 58.77 1i6e h LEU 92 Cb 0.41 -0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.29 1i6e h LEU 92 CO -0.30 0.38 0.43 0.40 -0.34 0.00 0.00 178.44 179.01 1i6e h ILE 93 N 0.54 1.23 -0.72 4.05 2.04 -1.06 -0.08 117.51 123.52 1i6e h ILE 93 Ca 0.15 -0.58 0.09 0.00 1.00 0.00 0.00 64.86 65.52 1i6e h ILE 93 Cb -0.02 0.19 -0.07 0.00 -0.74 0.00 0.00 36.82 36.18 1i6e h ILE 93 CO -0.03 0.26 0.36 0.00 0.00 0.00 0.00 178.15 178.74 1i6e h ALA 94 N 1.22 0.99 -0.33 1.87 0.00 -1.23 0.22 119.26 122.01 1i6e h ALA 94 Ca 0.28 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.24 1i6e h ALA 94 Cb 0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 1i6e h ALA 94 CO -0.04 -0.04 0.21 -0.92 0.00 0.00 0.00 179.25 178.45 1i6e h TYR 95 N 0.61 0.43 0.00 0.00 3.20 -1.03 -2.48 116.97 117.70 1i6e h TYR 95 Ca 0.35 0.00 -0.04 0.00 3.14 0.00 0.00 58.73 62.18 1i6e h TYR 95 Cb 0.37 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.49 1i6e h TYR 95 CO -0.11 0.30 -0.19 -0.07 -1.64 0.00 0.00 178.16 176.45 1i6e h LEU 96 N 0.43 0.00 -0.42 2.82 3.38 -0.91 0.81 115.31 121.42 1i6e h LEU 96 Ca 0.12 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.09 1i6e h LEU 96 Cb -0.01 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 1i6e h LEU 96 CO -0.02 0.19 0.25 -0.33 0.09 0.00 0.00 178.44 178.62 1i6e h GLU 97 N 0.00 0.58 -0.27 1.13 5.08 -0.94 -3.33 114.58 116.83 1i6e h GLU 97 Ca -0.00 -0.06 -0.03 0.00 -1.00 0.00 0.00 59.36 58.27 1i6e h GLU 97 Cb 0.63 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.75 1i6e h GLU 97 CO 0.02 0.44 0.03 0.78 -1.00 0.00 0.00 179.01 179.29 1i6e h GLY 98 N 0.56 0.49 -7.35 -3.84 0.00 -1.09 -3.41 103.07 88.43 1i6e h GLY 98 Ca 0.15 -0.34 -0.51 0.00 0.00 0.00 0.00 47.33 46.64 1i6e h GLY 98 CO -0.03 0.31 1.18 1.20 0.00 0.00 0.00 176.54 179.21 1i6e s GLN 99 N -5.13 3.00 0.00 4.80 -1.52 0.25 -5.05 119.66 116.00 1i6e s GLN 99 Ca -0.14 -0.11 0.00 0.00 -1.95 0.00 0.00 55.36 53.16 1i6e s GLN 99 Cb 0.08 -4.53 0.00 0.00 -0.22 0.00 0.00 33.01 28.34 1i6e s GLN 99 CO 0.74 -2.49 0.23 1.04 -0.25 0.00 0.00 175.29 174.56