#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 3.65 -2.57 3.17 0.00 -1.26 -3.67 120.51 119.83 1i6e n ALA 2 Ca 0.00 -4.61 -0.40 0.00 0.00 0.00 0.00 53.44 48.43 1i6e n ALA 2 Cb 0.00 -1.07 -0.11 0.00 0.00 0.00 0.00 19.45 18.27 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 -1.63 6.01 0.28 0.00 -1.08 -1.26 -4.82 116.67 114.17 1i6e s ASP 3 Ca 0.29 -0.39 0.03 0.00 -0.52 0.00 0.00 52.55 51.96 1i6e s ASP 3 Cb 0.01 -2.12 0.40 0.00 -1.46 0.00 0.00 42.92 39.74 1i6e s ASP 3 CO -0.12 -0.21 1.70 1.55 0.52 0.00 0.00 175.17 178.60 1i6e h PRO 4 N 8.47 0.41 -0.50 4.34 0.13 -1.84 -2.63 132.00 140.37 1i6e h PRO 4 Ca -0.32 -0.17 -0.01 0.00 -0.87 0.00 0.00 66.00 64.63 1i6e h PRO 4 Cb 1.16 -0.01 -0.02 0.00 0.13 0.00 0.00 31.00 32.25 1i6e h PRO 4 CO 0.62 0.69 0.28 0.00 -0.23 0.00 0.00 178.00 179.37 1i6e h ALA 5 N 1.30 0.64 -0.34 -0.56 0.00 -1.95 -2.99 119.26 115.36 1i6e h ALA 5 Ca 0.04 -0.08 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 1i6e h ALA 5 Cb 0.75 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 1i6e h ALA 5 CO 0.06 0.15 0.01 0.00 0.00 0.00 0.00 179.25 179.47 1i6e h ALA 6 N 1.12 1.39 -0.18 0.00 0.00 -1.92 -3.30 119.26 116.37 1i6e h ALA 6 Ca 0.18 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.95 1i6e h ALA 6 Cb 0.03 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1i6e h ALA 6 CO -0.03 0.43 0.17 0.78 0.00 0.00 0.00 179.25 180.60 1i6e h GLY 7 N 0.82 0.00 1.02 0.00 0.00 -1.32 -2.66 103.07 100.93 1i6e h GLY 7 Ca 0.11 0.00 0.02 0.00 0.00 0.00 0.00 47.33 47.46 1i6e h GLY 7 CO 0.01 0.00 0.64 1.05 0.00 0.00 0.00 176.54 178.24 1i6e h GLU 8 N 0.00 1.25 -0.40 4.80 4.11 -1.63 -0.21 114.58 122.50 1i6e h GLU 8 Ca 0.09 -0.08 -0.05 0.00 0.07 0.00 0.00 59.36 59.39 1i6e h GLU 8 Cb 0.42 -0.28 -0.02 0.00 0.50 0.00 0.00 28.75 29.37 1i6e h GLU 8 CO -0.00 0.83 0.06 0.87 0.07 0.00 0.00 179.01 180.84 1i6e h LYS 9 N 1.29 0.67 -0.62 1.06 1.57 -1.69 -3.08 116.57 115.77 1i6e h LYS 9 Ca 0.36 -0.18 0.07 0.00 -1.87 0.00 0.00 60.65 59.03 1i6e h LYS 9 Cb -0.11 -0.08 -0.06 0.00 0.08 0.00 0.00 32.23 32.07 1i6e h LYS 9 CO -0.09 0.72 0.32 0.28 -0.57 0.00 0.00 179.45 180.11 1i6e h VAL 10 N 0.52 0.92 -0.19 0.50 2.07 -1.46 -2.73 116.25 115.88 1i6e h VAL 10 Ca 0.12 -0.20 0.05 0.00 0.82 0.00 0.00 66.70 67.49 1i6e h VAL 10 Cb 0.38 0.28 -0.01 0.00 -1.52 0.00 0.00 31.29 30.42 1i6e h VAL 10 CO 0.01 0.11 0.30 0.15 0.02 0.00 0.00 177.57 178.16 1i6e h PHE 11 N 0.58 0.00 -1.05 1.57 3.57 -0.99 -2.62 116.94 118.01 1i6e h PHE 11 Ca 0.29 0.00 0.28 0.00 3.53 0.00 0.00 57.97 62.06 1i6e h PHE 11 Cb 0.23 0.00 -0.11 0.00 2.79 0.00 0.00 35.95 38.86 1i6e h PHE 11 CO -0.10 0.00 0.65 0.78 -2.23 0.00 0.00 178.31 177.41 1i6e h GLY 12 N 0.00 1.51 1.64 2.40 0.00 -1.39 0.16 103.07 107.39 1i6e h GLY 12 Ca 0.09 -0.24 -0.01 0.00 0.00 0.00 0.00 47.33 47.18 1i6e h GLY 12 CO -0.00 -0.21 0.19 0.50 0.00 0.00 0.00 176.54 177.02 1i6e h LYS 13 N 0.43 0.47 0.00 4.80 1.57 -1.66 -3.22 116.57 118.97 1i6e h LYS 13 Ca 0.64 -0.04 -0.23 0.00 -1.87 0.00 0.00 60.65 59.14 1i6e h LYS 13 Cb 1.50 -0.10 -0.04 0.00 0.08 0.00 0.00 32.23 33.67 1i6e h LYS 13 CO -0.38 0.35 -1.20 0.00 -0.57 0.00 0.00 179.45 177.64 1i6e h LYS 15 N 0.00 0.00 -0.43 0.00 1.57 -1.03 -1.10 116.57 115.58 1i6e h LYS 15 Ca -0.09 0.00 0.13 0.00 -1.87 0.00 0.00 60.65 58.82 1i6e h LYS 15 Cb 1.84 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 34.13 1i6e h LYS 15 CO 0.12 0.00 0.43 0.00 -0.57 0.00 0.00 179.45 179.42 1i6e h ALA 16 N 1.63 2.18 0.00 3.86 0.00 -1.78 -3.38 119.26 121.76 1i6e h ALA 16 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1i6e h ALA 16 Cb 0.37 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1i6e h ALA 16 CO 0.00 -0.65 -0.74 0.00 0.00 0.00 0.00 179.25 177.86 1i6e s HIS 18 N -1.84 3.66 -0.12 0.00 3.76 -0.52 -1.61 115.29 118.63 1i6e s HIS 18 Ca 0.00 0.76 0.01 0.00 -0.15 0.00 0.00 55.06 55.68 1i6e s HIS 18 Cb 0.00 -2.12 0.02 0.00 1.11 0.00 0.00 32.58 31.59 1i6e s HIS 18 CO 0.00 0.68 -0.13 0.15 -0.85 0.00 0.00 174.74 174.59 1i6e s LYS 19 N -1.12 2.08 0.43 1.40 1.02 -1.26 -4.32 119.74 117.97 1i6e s LYS 19 Ca 0.20 -0.49 0.22 0.00 0.02 0.00 0.00 55.97 55.92 1i6e s LYS 19 Cb -0.14 -1.86 0.94 0.00 -0.52 0.00 0.00 37.83 36.25 1i6e s LYS 19 CO 0.10 -0.15 1.85 -0.07 -0.92 0.00 0.00 175.35 176.16 1i6e h LEU 20 N 7.72 0.00 -4.66 3.17 3.38 -1.91 -3.33 115.31 119.67 1i6e h LEU 20 Ca -0.33 0.00 -0.49 0.00 0.09 0.00 0.00 57.88 57.15 1i6e h LEU 20 Cb 1.16 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.87 1i6e h LEU 20 CO 0.49 0.27 1.90 -0.67 0.09 0.00 0.00 178.44 180.51 1i6e n ASP 21 N -3.58 7.24 -0.45 -0.43 2.03 -1.26 -4.26 116.55 115.85 1i6e n ASP 21 Ca -0.01 -2.64 -0.05 0.00 0.52 0.00 0.00 54.79 52.61 1i6e n ASP 21 Cb 0.41 -1.46 -0.02 0.00 -0.72 0.00 0.00 41.12 39.32 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 2.79 0.50 3.82 0.27 0.00 -1.26 -4.99 105.19 106.32 1i6e n GLY 22 Ca 0.62 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 46.28 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 -1.92 6.21 -0.22 1.61 0.01 -1.25 -4.88 114.94 114.49 1i6e s ASN 23 Ca 0.00 0.38 -0.00 0.00 -0.71 0.00 0.00 52.86 52.52 1i6e s ASN 23 Cb 0.00 -2.01 0.06 0.00 0.41 0.00 0.00 41.25 39.71 1i6e s ASN 23 CO 0.00 0.35 -0.04 -1.81 -1.51 0.00 0.00 177.10 174.10 1i6e s ASP 24 N -0.69 3.60 0.00 -1.22 1.11 -1.26 -3.18 116.67 115.03 1i6e s ASP 24 Ca 0.13 -1.07 0.00 0.00 0.18 0.00 0.00 52.55 51.79 1i6e s ASP 24 Cb -0.12 -1.05 0.00 0.00 1.07 0.00 0.00 42.92 42.82 1i6e s ASP 24 CO 0.03 -0.24 0.00 0.61 1.18 0.00 0.00 175.17 176.74 1i6e n GLY 25 N 4.76 1.33 0.07 0.21 0.00 -1.26 -4.97 105.19 105.32 1i6e n GLY 25 Ca -0.11 -0.14 -0.14 0.00 0.00 0.00 0.00 46.02 45.63 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 1.53 -2.16 1.61 2.07 -1.94 -3.46 116.25 113.90 1i6e h VAL 26 Ca 0.00 -1.64 -0.53 0.00 0.82 0.00 0.00 66.70 65.35 1i6e h VAL 26 Cb 0.00 2.61 -0.07 0.00 -1.52 0.00 0.00 31.29 32.31 1i6e h VAL 26 CO 0.00 0.43 -0.58 -0.83 0.02 0.00 0.00 177.57 176.61 1i6e s GLY 27 N -3.62 1.58 1.12 2.17 0.00 -0.63 -4.99 107.32 102.96 1i6e s GLY 27 Ca -0.17 -1.57 -0.16 0.00 0.00 0.00 0.00 44.72 42.82 1i6e s GLY 27 CO 0.69 -1.61 1.11 2.56 0.00 0.00 0.00 173.10 175.85 1i6e s PRO 28 N -3.77 -0.58 -0.20 2.90 0.04 -1.26 -4.53 135.00 127.60 1i6e s PRO 28 Ca 0.33 0.15 -0.29 0.00 0.04 0.00 0.00 61.00 61.23 1i6e s PRO 28 Cb -0.07 -1.65 -0.01 0.00 0.04 0.00 0.00 34.50 32.81 1i6e s PRO 28 CO 0.22 -3.33 1.32 -3.38 0.04 0.00 0.00 177.00 171.88 1i6e s HIS 29 N -3.00 2.69 -1.59 0.56 -3.43 -1.19 -3.98 115.29 105.34 1i6e s HIS 29 Ca 0.69 0.88 0.29 0.00 -0.80 0.00 0.00 55.06 56.12 1i6e s HIS 29 Cb -0.13 -3.68 1.31 0.00 -1.43 0.00 0.00 32.58 28.65 1i6e s HIS 29 CO 0.57 -1.93 1.91 1.28 -2.00 0.00 0.00 174.74 174.57 1i6e n LEU 30 N 7.07 0.34 -4.65 5.38 4.77 -1.25 -4.70 117.00 123.96 1i6e n LEU 30 Ca 0.15 0.08 -0.43 0.00 -0.03 0.00 0.00 56.01 55.77 1i6e n LEU 30 Cb 0.45 -0.20 -0.03 0.00 -2.33 0.00 0.00 43.42 41.30 1i6e n LEU 30 CO 0.59 0.06 1.65 -3.20 -1.33 0.00 0.00 177.39 175.16 1i6e n ASN 31 N -1.05 3.88 -1.10 -1.43 5.15 -1.26 -3.02 115.26 116.43 1i6e n ASN 31 Ca 0.15 0.76 -0.05 0.00 -0.60 0.00 0.00 54.58 54.84 1i6e n ASN 31 Cb 0.26 -1.51 0.02 0.00 -0.53 0.00 0.00 39.78 38.02 1i6e n ASN 31 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1i6e n GLY 32 N 4.82 0.66 0.12 8.20 0.00 -0.43 -4.89 105.19 113.67 1i6e n GLY 32 Ca 0.23 -0.50 -0.16 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.99 1.57 -2.00 1.61 3.14 -1.17 -4.51 118.33 113.98 1i6e n VAL 33 Ca 0.00 -0.68 -0.42 0.00 -2.96 0.00 0.00 64.34 60.28 1i6e n VAL 33 Cb 0.51 -1.29 -0.03 0.00 -1.06 0.00 0.00 33.84 31.98 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 -2.54 3.46 0.00 1.55 1.01 -1.26 -0.95 120.40 121.68 1i6e s VAL 34 Ca -0.23 0.45 0.00 0.00 0.00 0.00 0.00 61.98 62.20 1i6e s VAL 34 Cb 0.08 -3.68 0.00 0.00 0.00 0.00 0.00 36.38 32.78 1i6e s VAL 34 CO 0.72 -0.47 0.00 0.61 0.00 0.00 0.00 175.10 175.96 1i6e n GLY 35 N 5.45 3.19 3.77 4.51 0.00 -0.11 -5.00 105.19 117.00 1i6e n GLY 35 Ca 0.23 0.00 -0.38 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 -0.92 4.23 0.48 1.61 3.52 -0.12 -4.55 118.95 123.19 1i6e s ARG 36 Ca 0.00 1.68 -0.24 0.00 -0.13 0.00 0.00 55.73 57.04 1i6e s ARG 36 Cb 0.00 -2.72 -0.07 0.00 -1.56 0.00 0.00 34.95 30.60 1i6e s ARG 36 CO 0.00 -0.13 1.36 2.41 -0.81 0.00 0.00 175.30 178.14 1i6e n THR 37 N 0.24 3.13 -2.03 4.11 -1.04 -1.26 -0.38 114.28 117.05 1i6e n THR 37 Ca 0.03 -0.50 -0.43 0.00 -2.04 0.00 0.00 64.05 61.12 1i6e n THR 37 Cb 0.48 -1.71 -0.03 0.00 -1.82 0.00 0.00 70.33 67.25 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 -1.23 3.60 -0.78 12.58 1.01 -0.50 -1.84 120.40 133.23 1i6e s VAL 38 Ca 0.65 0.70 -0.03 0.00 0.00 0.00 0.00 61.98 63.30 1i6e s VAL 38 Cb -0.45 -3.53 -0.03 0.00 0.00 0.00 0.00 36.38 32.37 1i6e s VAL 38 CO 0.54 -0.15 0.67 0.00 0.00 0.00 0.00 175.10 176.17 1i6e n ALA 39 N 7.88 -1.76 -1.73 5.51 0.00 -1.26 -4.57 120.51 124.58 1i6e n ALA 39 Ca 0.18 0.05 0.02 0.00 0.00 0.00 0.00 53.44 53.70 1i6e n ALA 39 Cb 0.44 -3.51 0.17 0.00 0.00 0.00 0.00 19.45 16.56 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 -1.24 4.95 3.20 0.00 0.00 -0.77 -4.89 105.19 106.43 1i6e n GLY 40 Ca -0.10 -1.42 -0.35 0.00 0.00 0.00 0.00 46.02 44.14 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 -3.15 3.13 -0.72 1.61 1.01 -1.26 -4.81 120.40 116.21 1i6e s VAL 41 Ca 0.39 -1.28 -0.26 0.00 0.00 0.00 0.00 61.98 60.83 1i6e s VAL 41 Cb 0.38 -2.77 -0.01 0.00 0.00 0.00 0.00 36.38 33.98 1i6e s VAL 41 CO -0.07 -0.08 1.75 1.51 0.00 0.00 0.00 175.10 178.22 1i6e s ASP 42 N 1.29 5.47 0.00 3.32 -4.77 -1.26 -2.68 116.67 118.04 1i6e s ASP 42 Ca -0.04 -0.12 0.00 0.00 -3.30 0.00 0.00 52.55 49.09 1i6e s ASP 42 Cb -0.19 -2.54 0.00 0.00 -1.09 0.00 0.00 42.92 39.09 1i6e s ASP 42 CO -0.01 -2.31 0.00 0.61 0.70 0.00 0.00 175.17 174.16 1i6e n GLY 43 N 5.96 2.87 3.73 2.12 0.00 -1.26 -5.14 105.19 113.47 1i6e n GLY 43 Ca 0.22 -0.40 -0.41 0.00 0.00 0.00 0.00 46.02 45.44 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 3.79 -0.59 1.61 2.19 -1.09 -5.04 117.98 118.84 1i6e s PHE 44 Ca 0.00 1.69 -0.26 0.00 0.33 0.00 0.00 56.93 58.69 1i6e s PHE 44 Cb 0.00 -2.98 0.04 0.00 -1.31 0.00 0.00 43.02 38.77 1i6e s PHE 44 CO 0.00 0.23 1.09 1.21 1.83 0.00 0.00 175.22 179.58 1i6e s ASN 45 N -0.02 6.36 0.70 6.13 2.47 -1.26 -4.91 114.94 124.42 1i6e s ASN 45 Ca 0.44 -0.18 -0.07 0.00 0.42 0.00 0.00 52.86 53.46 1i6e s ASN 45 Cb -0.22 -2.50 0.05 0.00 -1.45 0.00 0.00 41.25 37.13 1i6e s ASN 45 CO 0.28 -1.42 1.02 -0.31 -3.72 0.00 0.00 177.10 172.95 1i6e s TYR 46 N 4.60 2.99 0.60 0.43 2.02 -1.26 -5.09 117.35 121.64 1i6e s TYR 46 Ca 0.36 0.54 -0.17 0.00 -0.37 0.00 0.00 57.07 57.43 1i6e s TYR 46 Cb -0.10 -3.15 -0.03 0.00 -0.40 0.00 0.00 41.96 38.28 1i6e s TYR 46 CO 0.21 -1.35 1.10 0.45 -1.57 0.00 0.00 175.55 174.39 1i6e s SER 47 N -4.48 5.51 0.10 2.29 0.15 -1.26 -4.87 113.70 111.14 1i6e s SER 47 Ca 0.59 2.02 -0.22 0.00 0.70 0.00 0.00 55.95 59.04 1i6e s SER 47 Cb -0.11 -2.56 -0.11 0.00 -1.71 0.00 0.00 66.02 61.54 1i6e s SER 47 CO 0.46 -1.36 1.74 0.44 1.20 0.00 0.00 173.24 175.72 1i6e h ASP 48 N 0.58 0.01 0.46 5.45 3.32 -1.99 -0.25 116.42 124.01 1i6e h ASP 48 Ca -0.48 0.01 -0.01 0.00 0.02 0.00 0.00 57.03 56.57 1i6e h ASP 48 Cb 1.24 0.01 -0.00 0.00 0.22 0.00 0.00 39.33 40.81 1i6e h ASP 48 CO 0.56 0.02 -0.03 1.55 -1.72 0.00 0.00 179.24 179.62 1i6e h PRO 49 N 0.06 0.00 0.03 3.56 0.13 -1.87 -0.51 132.00 133.39 1i6e h PRO 49 Ca 0.04 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.16 1i6e h PRO 49 Cb 0.03 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.16 1i6e h PRO 49 CO -0.05 0.03 -0.01 1.98 -0.23 0.00 0.00 178.00 179.72 1i6e h MET 50 N 0.00 -0.04 -0.64 0.86 1.85 -1.77 -2.74 114.93 112.46 1i6e h MET 50 Ca -0.00 0.00 0.06 0.00 -0.61 0.00 0.00 59.70 59.15 1i6e h MET 50 Cb 0.27 0.01 -0.05 0.00 0.43 0.00 0.00 31.60 32.26 1i6e h MET 50 CO 0.00 0.35 0.35 0.87 -0.40 0.00 0.00 176.91 178.08 1i6e h LYS 51 N -0.43 0.62 0.00 0.39 1.57 -0.91 -2.92 116.57 114.89 1i6e h LYS 51 Ca -0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1i6e h LYS 51 Cb 0.40 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.57 1i6e h LYS 51 CO 0.01 0.41 0.00 0.00 -0.57 0.00 0.00 179.45 179.30 1i6e n ALA 52 N -2.35 1.85 0.18 3.86 0.00 -0.21 -4.25 120.51 119.57 1i6e n ALA 52 Ca 0.08 -0.07 -0.13 0.00 0.00 0.00 0.00 53.44 53.32 1i6e n ALA 52 Cb 0.17 -1.28 -0.08 0.00 0.00 0.00 0.00 19.45 18.26 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 -0.43 0.00 0.00 6.17 -1.28 -3.50 115.15 116.10 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 0.25 0.14 0.00 0.00 2.52 0.00 0.00 27.41 30.33 1i6e h HIS 53 CO 0.00 -0.11 0.00 0.41 0.71 0.00 0.00 177.93 178.94 1i6e n GLY 54 N -0.39 -1.31 7.00 5.26 0.00 -1.26 -5.09 105.19 109.40 1i6e n GLY 54 Ca -0.10 -1.59 0.00 0.00 0.00 0.00 0.00 46.02 44.34 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 -1.43 -1.04 3.27 -0.02 0.00 -1.26 -4.60 105.19 100.11 1i6e n GLY 55 Ca 0.00 -1.22 -0.18 0.00 0.00 0.00 0.00 46.02 44.62 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 2.15 -1.23 1.61 1.01 -1.26 -1.41 116.67 113.54 1i6e s ASP 56 Ca 0.00 -0.89 -0.19 0.00 0.71 0.00 0.00 52.55 52.18 1i6e s ASP 56 Cb 0.00 -0.08 -0.01 0.00 1.01 0.00 0.00 42.92 43.84 1i6e s ASP 56 CO 0.00 -0.17 1.93 0.79 0.21 0.00 0.00 175.17 177.93 1i6e n TRP 57 N 0.21 3.55 -1.65 4.23 7.02 0.49 -4.84 117.44 126.44 1i6e n TRP 57 Ca -0.13 -2.41 -0.31 0.00 -1.02 0.00 0.00 57.50 53.63 1i6e n TRP 57 Cb 0.58 -2.48 0.04 0.00 -2.42 0.00 0.00 31.31 27.04 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 5.60 4.13 0.40 -0.99 -4.23 -1.26 -0.94 115.64 118.35 1i6e s THR 58 Ca 0.56 0.69 0.09 0.00 -1.18 0.00 0.00 61.69 61.85 1i6e s THR 58 Cb 0.07 -3.50 0.30 0.00 1.34 0.00 0.00 72.50 70.71 1i6e s THR 58 CO 0.06 -0.90 1.98 1.55 -0.54 0.00 0.00 174.62 176.76 1i6e h PRO 59 N -0.64 0.57 0.15 3.99 0.13 -1.98 -0.05 132.00 134.17 1i6e h PRO 59 Ca -0.44 -0.03 -0.01 0.00 -0.87 0.00 0.00 66.00 64.65 1i6e h PRO 59 Cb 1.21 -0.13 0.00 0.00 0.13 0.00 0.00 31.00 32.21 1i6e h PRO 59 CO 0.58 0.38 -0.07 1.49 -0.23 0.00 0.00 178.00 180.15 1i6e h GLU 60 N 0.59 -0.19 -0.54 0.86 4.81 -1.99 -1.83 114.58 116.29 1i6e h GLU 60 Ca 0.28 0.01 0.01 0.00 -0.13 0.00 0.00 59.36 59.54 1i6e h GLU 60 Cb 0.35 0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.74 1i6e h GLU 60 CO -0.09 -0.10 0.35 0.00 -0.73 0.00 0.00 179.01 178.43 1i6e h ALA 61 N 0.61 0.69 -0.15 2.92 0.00 -1.80 -2.71 119.26 118.82 1i6e h ALA 61 Ca -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 54.91 54.87 1i6e h ALA 61 Cb 0.18 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1i6e h ALA 61 CO 0.03 0.09 0.08 -0.07 0.00 0.00 0.00 179.25 179.39 1i6e h LEU 62 N 0.70 0.12 -1.13 0.00 3.38 -1.09 -1.74 115.31 115.56 1i6e h LEU 62 Ca 0.20 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.15 1i6e h LEU 62 Cb -0.05 -0.02 -0.03 0.00 0.09 0.00 0.00 40.66 40.66 1i6e h LEU 62 CO -0.06 0.09 0.23 0.06 0.09 0.00 0.00 178.44 178.86 1i6e h GLN 63 N 0.17 0.85 0.51 1.13 3.07 -1.34 0.85 115.11 120.34 1i6e h GLN 63 Ca 0.06 -0.13 -0.03 0.00 0.09 0.00 0.00 58.65 58.64 1i6e h GLN 63 Cb 0.00 -0.15 0.01 0.00 0.08 0.00 0.00 27.48 27.42 1i6e h GLN 63 CO -0.04 0.70 -0.25 0.93 0.09 0.00 0.00 178.83 180.26 1i6e h GLU 64 N 0.84 -0.66 -0.93 0.06 4.39 -1.51 -2.28 114.58 114.48 1i6e h GLU 64 Ca 0.20 0.05 -0.00 0.00 0.34 0.00 0.00 59.36 59.94 1i6e h GLU 64 Cb 0.16 0.15 -0.05 0.00 -0.10 0.00 0.00 28.75 28.92 1i6e h GLU 64 CO -0.02 -0.39 0.58 0.35 -1.16 0.00 0.00 179.01 178.37 1i6e h PHE 65 N -0.80 1.21 0.00 4.33 3.57 -1.25 -2.59 116.94 121.41 1i6e h PHE 65 Ca -0.07 0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.44 1i6e h PHE 65 Cb 0.58 -0.40 0.00 0.00 2.79 0.00 0.00 35.95 38.91 1i6e h PHE 65 CO -0.02 0.79 0.00 1.28 -2.23 0.00 0.00 178.31 178.14 1i6e n LEU 66 N -4.39 0.41 0.18 0.59 4.77 0.28 -1.73 117.00 117.11 1i6e n LEU 66 Ca 0.10 0.57 -0.13 0.00 -0.03 0.00 0.00 56.01 56.52 1i6e n LEU 66 Cb 0.04 -0.47 -0.08 0.00 -2.33 0.00 0.00 43.42 40.58 1i6e n LEU 66 CO 0.38 -0.27 0.51 0.74 -1.33 0.00 0.00 177.39 177.42 1i6e h THR 67 N 0.00 0.60 -2.36 -5.08 2.02 -1.01 0.15 112.91 107.23 1i6e h THR 67 Ca 0.00 -0.57 -0.19 0.00 0.77 0.00 0.00 66.41 66.42 1i6e h THR 67 Cb 0.47 0.86 -0.31 0.00 -1.74 0.00 0.00 68.15 67.43 1i6e h THR 67 CO 0.00 0.10 -0.50 0.21 0.37 0.00 0.00 175.52 175.70 1i6e s ASN 68 N -5.01 0.40 0.01 4.18 3.84 -1.14 -3.99 114.94 113.22 1i6e s ASN 68 Ca -0.14 0.37 -0.21 0.00 0.21 0.00 0.00 52.86 53.09 1i6e s ASN 68 Cb 0.02 0.92 -0.19 0.00 -0.55 0.00 0.00 41.25 41.45 1i6e s ASN 68 CO 0.52 -0.28 1.20 1.55 -2.79 0.00 0.00 177.10 177.30 1i6e h PRO 69 N 8.23 0.34 0.00 0.43 0.13 -1.54 -3.02 132.00 136.57 1i6e h PRO 69 Ca -0.17 -0.27 -0.07 0.00 -0.87 0.00 0.00 66.00 64.62 1i6e h PRO 69 Cb 1.14 0.05 -0.01 0.00 0.13 0.00 0.00 31.00 32.31 1i6e h PRO 69 CO 0.21 0.90 -0.35 0.87 -0.23 0.00 0.00 178.00 179.40 1i6e h LYS 70 N -0.14 0.00 -0.56 0.86 1.57 -1.85 -0.33 116.57 116.12 1i6e h LYS 70 Ca -0.02 0.00 -0.07 0.00 -1.87 0.00 0.00 60.65 58.69 1i6e h LYS 70 Cb 0.95 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.24 1i6e h LYS 70 CO 0.06 0.35 0.07 0.00 -0.57 0.00 0.00 179.45 179.37 1i6e h ALA 71 N 1.65 0.74 0.35 3.86 0.00 -1.97 -3.24 119.26 120.65 1i6e h ALA 71 Ca -0.00 -0.26 -0.02 0.00 0.00 0.00 0.00 54.91 54.63 1i6e h ALA 71 Cb 0.68 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.27 1i6e h ALA 71 CO 0.05 0.51 -0.17 0.28 0.00 0.00 0.00 179.25 179.91 1i6e h VAL 72 N 0.83 0.38 -3.38 0.00 2.07 -1.38 -3.41 116.25 111.35 1i6e h VAL 72 Ca 0.17 -0.72 -0.72 0.00 0.82 0.00 0.00 66.70 66.25 1i6e h VAL 72 Cb 0.44 0.60 -0.28 0.00 -1.52 0.00 0.00 31.29 30.53 1i6e h VAL 72 CO 0.01 0.09 -0.42 -0.69 0.02 0.00 0.00 177.57 176.58 1i6e s VAL 73 N -3.76 4.35 -0.48 2.57 1.01 -0.15 -5.06 120.40 118.87 1i6e s VAL 73 Ca -0.11 -1.49 -0.28 0.00 0.00 0.00 0.00 61.98 60.10 1i6e s VAL 73 Cb 0.01 -3.72 -0.00 0.00 0.00 0.00 0.00 36.38 32.67 1i6e s VAL 73 CO 0.39 -0.61 1.58 -0.75 0.00 0.00 0.00 175.10 175.72 1i6e s LYS 74 N 1.43 3.26 0.00 2.72 2.36 -1.22 -2.70 119.74 125.59 1i6e s LYS 74 Ca 0.04 0.83 0.00 0.00 -2.55 0.00 0.00 55.97 54.29 1i6e s LYS 74 Cb -0.24 -4.16 0.00 0.00 -1.05 0.00 0.00 37.83 32.37 1i6e s LYS 74 CO 0.02 -1.97 0.00 0.41 1.55 0.00 0.00 175.35 175.36 1i6e n GLY 75 N 5.33 1.13 3.74 5.54 0.00 -1.26 -4.79 105.19 114.88 1i6e n GLY 75 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.78 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 3.87 -1.70 2.61 -1.32 -1.10 -4.66 115.64 111.34 1i6e s THR 76 Ca 0.00 1.62 0.02 0.00 -1.21 0.00 0.00 61.69 62.12 1i6e s THR 76 Cb 0.00 -4.03 0.08 0.00 -1.51 0.00 0.00 72.50 67.04 1i6e s THR 76 CO 0.00 0.28 0.95 2.29 -2.21 0.00 0.00 174.62 175.93 1i6e n LYS 77 N 2.35 1.26 -1.57 7.08 2.85 -1.26 -4.67 118.16 124.21 1i6e n LYS 77 Ca 0.03 -0.32 -0.14 0.00 -1.05 0.00 0.00 58.31 56.83 1i6e n LYS 77 Cb 0.46 -1.21 -0.10 0.00 -0.65 0.00 0.00 35.03 33.53 1i6e n LYS 77 CO 0.00 0.00 0.00 -1.33 -0.05 0.00 0.00 177.40 176.02 1i6e n MET 78 N -0.16 0.24 -2.53 -1.58 2.81 -1.26 -4.92 117.12 109.72 1i6e n MET 78 Ca 0.03 -1.41 -0.43 0.00 -1.81 0.00 0.00 57.70 54.08 1i6e n MET 78 Cb 0.15 -3.84 0.00 0.00 -0.71 0.00 0.00 33.22 28.82 1i6e n MET 78 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1i6e n ALA 79 N 19.53 3.79 -3.53 3.04 0.00 -1.26 -4.73 120.51 137.34 1i6e n ALA 79 Ca 0.43 -3.89 -0.12 0.00 0.00 0.00 0.00 53.44 49.86 1i6e n ALA 79 Cb 0.46 -3.55 -0.11 0.00 0.00 0.00 0.00 19.45 16.25 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 3.86 -0.51 -0.01 0.00 5.36 -1.26 -5.11 117.98 120.32 1i6e s PHE 80 Ca 0.52 1.14 -0.23 0.00 -0.96 0.00 0.00 56.93 57.40 1i6e s PHE 80 Cb 0.04 0.20 -0.15 0.00 -0.34 0.00 0.00 43.02 42.77 1i6e s PHE 80 CO 0.06 -0.28 1.07 0.00 -1.46 0.00 0.00 175.22 174.61 1i6e h ALA 81 N 6.51 -0.48 0.00 11.12 0.00 -1.97 -3.41 119.26 131.04 1i6e h ALA 81 Ca -0.33 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.39 1i6e h ALA 81 Cb 1.18 0.18 0.00 0.00 0.00 0.00 0.00 17.79 19.15 1i6e h ALA 81 CO 0.29 -0.55 0.00 0.41 0.00 0.00 0.00 179.25 179.40 1i6e n GLY 82 N -0.10 3.44 3.35 0.00 0.00 -1.26 -4.39 105.19 106.23 1i6e n GLY 82 Ca -0.09 -0.95 -0.45 0.00 0.00 0.00 0.00 46.02 44.53 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 5.88 0.20 0.99 1.43 0.54 -5.01 118.68 122.71 1i6e s LEU 83 Ca 0.00 -1.58 -0.02 0.00 -1.03 0.00 0.00 54.13 51.51 1i6e s LEU 83 Cb 0.00 -2.23 0.16 0.00 0.03 0.00 0.00 46.19 44.15 1i6e s LEU 83 CO 0.00 -0.84 1.53 1.55 0.23 0.00 0.00 176.35 178.83 1i6e h PRO 84 N 8.90 0.51 -6.61 1.29 0.13 -1.85 -3.39 132.00 130.98 1i6e h PRO 84 Ca -0.29 -0.31 -0.51 0.00 -0.87 0.00 0.00 66.00 64.01 1i6e h PRO 84 Cb 1.10 0.03 -0.01 0.00 0.13 0.00 0.00 31.00 32.25 1i6e h PRO 84 CO 1.00 0.91 0.39 0.15 -0.23 0.00 0.00 178.00 180.22 1i6e s LYS 85 N -4.02 4.68 0.26 0.86 1.02 -1.26 -5.00 119.74 116.28 1i6e s LYS 85 Ca -0.07 1.53 -0.03 0.00 0.02 0.00 0.00 55.97 57.42 1i6e s LYS 85 Cb 0.12 -3.34 0.39 0.00 -0.52 0.00 0.00 37.83 34.47 1i6e s LYS 85 CO 0.83 0.20 1.87 0.97 -0.92 0.00 0.00 175.35 178.30 1i6e h ILE 86 N 3.87 1.07 -0.62 2.17 6.09 -2.00 -3.05 117.51 125.04 1i6e h ILE 86 Ca -0.43 -0.38 0.08 0.00 -1.37 0.00 0.00 64.86 62.76 1i6e h ILE 86 Cb 1.21 -0.13 -0.06 0.00 0.47 0.00 0.00 36.82 38.30 1i6e h ILE 86 CO 0.72 0.20 0.28 1.05 -3.07 0.00 0.00 178.15 177.33 1i6e h GLU 87 N 1.10 0.49 -0.38 2.19 4.11 -1.95 0.34 114.58 120.48 1i6e h GLU 87 Ca 0.42 -0.03 0.04 0.00 0.07 0.00 0.00 59.36 59.86 1i6e h GLU 87 Cb 0.18 -0.11 -0.04 0.00 0.50 0.00 0.00 28.75 29.28 1i6e h GLU 87 CO -0.18 0.33 0.16 -0.44 0.07 0.00 0.00 179.01 178.95 1i6e h ASP 88 N 0.51 0.20 0.39 3.06 3.32 -1.86 0.42 116.42 122.45 1i6e h ASP 88 Ca 0.30 0.03 -0.02 0.00 0.02 0.00 0.00 57.03 57.36 1i6e h ASP 88 Cb 0.29 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.85 1i6e h ASP 88 CO -0.25 0.15 -0.19 0.03 -1.72 0.00 0.00 179.24 177.27 1i6e h ARG 89 N 0.33 -0.50 -0.70 3.56 3.08 -1.42 -2.32 114.38 116.41 1i6e h ARG 89 Ca 0.17 0.03 0.04 0.00 0.07 0.00 0.00 59.98 60.30 1i6e h ARG 89 Cb 0.12 0.11 -0.05 0.00 0.08 0.00 0.00 29.97 30.24 1i6e h ARG 89 CO -0.15 -0.28 0.43 0.00 -1.07 0.00 0.00 179.97 178.89 1i6e h ALA 90 N -0.02 0.93 -0.04 0.04 0.00 -0.95 -0.21 119.26 119.01 1i6e h ALA 90 Ca -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.86 1i6e h ALA 90 Cb 0.45 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1i6e h ALA 90 CO 0.09 0.17 -0.04 -0.91 0.00 0.00 0.00 179.25 178.56 1i6e h ASN 91 N 0.81 -0.11 -0.47 0.00 2.35 -0.98 -0.50 115.58 116.68 1i6e h ASN 91 Ca 0.30 0.02 0.01 0.00 -0.55 0.00 0.00 56.30 56.08 1i6e h ASN 91 Cb 0.09 0.06 -0.02 0.00 0.05 0.00 0.00 38.32 38.49 1i6e h ASN 91 CO -0.14 -0.05 0.31 0.25 -1.65 0.00 0.00 177.43 176.15 1i6e h LEU 92 N -0.05 0.53 -0.41 1.61 5.85 -1.37 -1.51 115.31 119.96 1i6e h LEU 92 Ca 0.03 -0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.75 1i6e h LEU 92 Cb 0.09 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 40.96 1i6e h LEU 92 CO -0.07 0.39 0.25 0.40 -0.34 0.00 0.00 178.44 179.06 1i6e h ILE 93 N 0.63 1.05 -0.64 4.05 2.04 -1.02 -0.69 117.51 122.95 1i6e h ILE 93 Ca 0.17 -0.17 0.08 0.00 1.00 0.00 0.00 64.86 65.95 1i6e h ILE 93 Cb -0.07 0.51 -0.07 0.00 -0.74 0.00 0.00 36.82 36.46 1i6e h ILE 93 CO -0.04 0.09 0.29 0.00 0.00 0.00 0.00 178.15 178.49 1i6e h ALA 94 N 1.17 0.85 -0.29 1.87 0.00 -1.06 0.79 119.26 122.59 1i6e h ALA 94 Ca 0.16 0.06 0.04 0.00 0.00 0.00 0.00 54.91 55.17 1i6e h ALA 94 Cb -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.73 1i6e h ALA 94 CO -0.07 -0.11 0.06 -0.92 0.00 0.00 0.00 179.25 178.22 1i6e h TYR 95 N 0.51 0.10 0.00 0.00 3.20 -1.09 -2.34 116.97 117.34 1i6e h TYR 95 Ca 0.31 0.02 -0.06 0.00 3.14 0.00 0.00 58.73 62.14 1i6e h TYR 95 Cb 0.33 -0.00 -0.01 0.00 1.54 0.00 0.00 36.73 38.59 1i6e h TYR 95 CO -0.13 0.02 -0.28 -0.07 -1.64 0.00 0.00 178.16 176.06 1i6e h LEU 96 N 0.17 0.00 -0.68 2.82 3.38 -0.97 -0.01 115.31 120.00 1i6e h LEU 96 Ca 0.14 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.10 1i6e h LEU 96 Cb 0.14 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.86 1i6e h LEU 96 CO -0.18 0.28 0.42 -0.33 0.09 0.00 0.00 178.44 178.72 1i6e h GLU 97 N 0.00 0.93 -0.41 1.13 5.08 -0.80 -3.24 114.58 117.27 1i6e h GLU 97 Ca -0.00 -0.08 -0.04 0.00 -1.00 0.00 0.00 59.36 58.24 1i6e h GLU 97 Cb 0.77 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.81 1i6e h GLU 97 CO 0.04 0.65 0.11 0.78 -1.00 0.00 0.00 179.01 179.59 1i6e h GLY 98 N 0.93 0.70 -7.48 -3.84 0.00 -1.19 -3.40 103.07 88.79 1i6e h GLY 98 Ca 0.25 -0.44 -0.65 0.00 0.00 0.00 0.00 47.33 46.49 1i6e h GLY 98 CO -0.05 0.41 1.71 1.62 0.00 0.00 0.00 176.54 180.23 1i6e s GLN 99 N -5.32 3.79 0.00 4.80 2.00 -0.04 -5.06 119.66 119.83 1i6e s GLN 99 Ca -0.13 -1.64 0.00 0.00 -2.00 0.00 0.00 55.36 51.59 1i6e s GLN 99 Cb 0.10 -5.37 0.00 0.00 0.80 0.00 0.00 33.01 28.54 1i6e s GLN 99 CO 0.77 -2.16 0.30 1.04 -0.50 0.00 0.00 175.29 174.75