#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 3.87 -2.74 3.04 0.00 -1.26 -2.76 120.51 120.66 1i6e n ALA 2 Ca 0.00 -4.69 -0.38 0.00 0.00 0.00 0.00 53.44 48.37 1i6e n ALA 2 Cb 0.00 -0.99 -0.11 0.00 0.00 0.00 0.00 19.45 18.35 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 -2.09 5.74 0.37 0.00 -1.08 -1.26 -4.84 116.67 113.52 1i6e s ASP 3 Ca 0.34 -0.10 0.15 0.00 -0.52 0.00 0.00 52.55 52.42 1i6e s ASP 3 Cb 0.08 -2.06 0.73 0.00 -1.46 0.00 0.00 42.92 40.22 1i6e s ASP 3 CO -0.07 -0.06 1.80 1.55 0.52 0.00 0.00 175.17 178.92 1i6e h PRO 4 N 8.33 0.00 0.03 4.34 0.13 -1.84 -1.89 132.00 141.10 1i6e h PRO 4 Ca -0.36 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.77 1i6e h PRO 4 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 1i6e h PRO 4 CO 0.56 0.38 -0.01 0.00 -0.23 0.00 0.00 178.00 178.70 1i6e h ALA 5 N 1.62 -0.04 -0.36 -0.56 0.00 -1.96 -2.15 119.26 115.82 1i6e h ALA 5 Ca -0.00 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.82 1i6e h ALA 5 Cb 0.73 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 1i6e h ALA 5 CO 0.05 -0.44 0.24 0.00 0.00 0.00 0.00 179.25 179.10 1i6e h ALA 6 N 0.76 1.75 -0.29 0.00 0.00 -1.92 -2.86 119.26 116.70 1i6e h ALA 6 Ca -0.00 -0.02 0.04 0.00 0.00 0.00 0.00 54.91 54.93 1i6e h ALA 6 Cb 0.19 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1i6e h ALA 6 CO 0.01 0.24 0.20 0.78 0.00 0.00 0.00 179.25 180.47 1i6e h GLY 7 N 0.48 0.23 1.00 0.00 0.00 -1.23 -2.61 103.07 100.94 1i6e h GLY 7 Ca 0.13 -0.08 -0.04 0.00 0.00 0.00 0.00 47.33 47.34 1i6e h GLY 7 CO -0.03 0.07 0.20 -2.09 0.00 0.00 0.00 176.54 174.69 1i6e h GLU 8 N 0.20 0.89 -0.76 4.80 4.22 -1.14 0.50 114.58 123.29 1i6e h GLU 8 Ca 0.12 -0.18 -0.04 0.00 0.08 0.00 0.00 59.36 59.35 1i6e h GLU 8 Cb 0.25 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.33 1i6e h GLU 8 CO -0.02 0.78 0.31 1.57 -2.18 0.00 0.00 179.01 179.47 1i6e h LYS 9 N 0.81 1.12 -0.69 1.92 2.10 -1.59 -2.97 116.57 117.28 1i6e h LYS 9 Ca 0.19 -0.20 -0.03 0.00 -2.00 0.00 0.00 60.65 58.61 1i6e h LYS 9 Cb 0.25 -0.18 -0.03 0.00 -0.90 0.00 0.00 32.23 31.36 1i6e h LYS 9 CO -0.01 0.91 0.30 0.28 -2.00 0.00 0.00 179.45 178.93 1i6e h VAL 10 N 1.09 1.24 -0.08 0.07 2.07 -1.45 -2.92 116.25 116.26 1i6e h VAL 10 Ca 0.25 -0.72 0.02 0.00 0.82 0.00 0.00 66.70 67.07 1i6e h VAL 10 Cb 0.20 0.43 -0.00 0.00 -1.52 0.00 0.00 31.29 30.39 1i6e h VAL 10 CO -0.02 0.29 0.10 0.15 0.02 0.00 0.00 177.57 178.11 1i6e h PHE 11 N 0.98 0.00 -0.76 1.57 3.57 -0.88 -2.60 116.94 118.81 1i6e h PHE 11 Ca 0.23 0.00 0.22 0.00 3.53 0.00 0.00 57.97 61.95 1i6e h PHE 11 Cb 0.18 0.00 -0.03 0.00 2.79 0.00 0.00 35.95 38.89 1i6e h PHE 11 CO 0.01 0.00 0.56 0.78 -2.23 0.00 0.00 178.31 177.43 1i6e h GLY 12 N 0.00 0.00 1.36 2.40 0.00 -1.35 0.42 103.07 105.90 1i6e h GLY 12 Ca 0.04 0.00 0.02 0.00 0.00 0.00 0.00 47.33 47.39 1i6e h GLY 12 CO -0.00 0.00 0.40 0.50 0.00 0.00 0.00 176.54 177.44 1i6e h LYS 13 N 0.00 0.75 0.09 4.80 1.57 -1.63 -3.27 116.57 118.88 1i6e h LYS 13 Ca 0.36 -0.05 -0.27 0.00 -1.87 0.00 0.00 60.65 58.83 1i6e h LYS 13 Cb 1.47 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 33.60 1i6e h LYS 13 CO -0.00 0.50 -1.29 0.00 -0.57 0.00 0.00 179.45 178.08 1i6e h LYS 15 N 0.05 0.37 -0.67 0.00 1.57 -1.16 -0.84 116.57 115.90 1i6e h LYS 15 Ca -0.14 -0.02 0.04 0.00 -1.87 0.00 0.00 60.65 58.66 1i6e h LYS 15 Cb 1.94 -0.08 -0.04 0.00 0.08 0.00 0.00 32.23 34.13 1i6e h LYS 15 CO 0.17 0.24 0.44 0.00 -0.57 0.00 0.00 179.45 179.73 1i6e h ALA 16 N 1.77 1.68 0.07 3.86 0.00 -1.83 -3.30 119.26 121.50 1i6e h ALA 16 Ca 0.62 -0.03 -0.34 0.00 0.00 0.00 0.00 54.91 55.17 1i6e h ALA 16 Cb 1.28 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.83 1i6e h ALA 16 CO -0.56 0.24 -1.86 0.00 0.00 0.00 0.00 179.25 177.06 1i6e s HIS 18 N -2.49 2.78 -0.17 0.00 3.76 -0.37 -1.64 115.29 117.17 1i6e s HIS 18 Ca -0.27 -0.50 0.00 0.00 -0.15 0.00 0.00 55.06 54.14 1i6e s HIS 18 Cb 0.07 -1.79 0.01 0.00 1.11 0.00 0.00 32.58 31.98 1i6e s HIS 18 CO 0.68 -0.10 -0.16 0.15 -0.85 0.00 0.00 174.74 174.46 1i6e s LYS 19 N 0.05 3.13 0.20 1.40 1.02 -1.24 -3.96 119.74 120.33 1i6e s LYS 19 Ca -0.05 -0.78 -0.17 0.00 0.02 0.00 0.00 55.97 54.99 1i6e s LYS 19 Cb -0.14 -2.63 0.18 0.00 -0.52 0.00 0.00 37.83 34.71 1i6e s LYS 19 CO 0.04 -0.10 1.61 -0.07 -0.92 0.00 0.00 175.35 175.92 1i6e h LEU 20 N 7.65 -0.81 -7.32 3.17 3.38 -1.90 -3.27 115.31 116.21 1i6e h LEU 20 Ca -0.39 0.20 -0.76 0.00 0.09 0.00 0.00 57.88 57.02 1i6e h LEU 20 Cb 1.17 0.46 -0.20 0.00 0.09 0.00 0.00 40.66 42.18 1i6e h LEU 20 CO 0.60 -0.25 1.33 0.47 0.09 0.00 0.00 178.44 180.67 1i6e n ASP 21 N -5.43 5.34 0.00 -0.43 8.00 -1.26 -2.42 116.55 120.35 1i6e n ASP 21 Ca 0.06 -3.06 0.00 0.00 0.71 0.00 0.00 54.79 52.50 1i6e n ASP 21 Cb 0.34 -1.49 0.00 0.00 -0.02 0.00 0.00 41.12 39.94 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 3.31 1.88 3.59 0.44 0.00 -1.26 -4.99 105.19 108.16 1i6e n GLY 22 Ca 0.35 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.95 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 -0.83 6.43 -0.26 1.61 0.01 -1.26 -4.83 114.94 115.82 1i6e s ASN 23 Ca 0.00 0.28 -0.13 0.00 -0.71 0.00 0.00 52.86 52.30 1i6e s ASN 23 Cb 0.00 -2.31 -0.04 0.00 0.41 0.00 0.00 41.25 39.31 1i6e s ASN 23 CO 0.00 -0.48 0.29 -1.81 -1.51 0.00 0.00 177.10 173.59 1i6e s ASP 24 N 1.69 6.20 0.00 -1.22 1.11 -1.26 -3.58 116.67 119.60 1i6e s ASP 24 Ca 0.23 0.21 0.00 0.00 0.18 0.00 0.00 52.55 53.18 1i6e s ASP 24 Cb -0.15 -2.17 0.00 0.00 1.07 0.00 0.00 42.92 41.67 1i6e s ASP 24 CO 0.12 -0.09 0.00 0.61 1.18 0.00 0.00 175.17 177.00 1i6e n GLY 25 N 4.59 0.92 0.09 0.21 0.00 -1.25 -4.98 105.19 104.76 1i6e n GLY 25 Ca -0.11 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.76 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 -1.70 1.61 2.07 -1.70 -3.46 116.25 114.60 1i6e h VAL 26 Ca 0.00 -1.87 -0.43 0.00 0.82 0.00 0.00 66.70 65.22 1i6e h VAL 26 Cb 0.00 2.70 0.03 0.00 -1.52 0.00 0.00 31.29 32.50 1i6e h VAL 26 CO 0.00 0.51 -0.18 -0.83 0.02 0.00 0.00 177.57 177.09 1i6e s GLY 27 N -3.85 1.90 1.00 2.17 0.00 -0.65 -5.02 107.32 102.87 1i6e s GLY 27 Ca -0.16 -1.61 -0.12 0.00 0.00 0.00 0.00 44.72 42.82 1i6e s GLY 27 CO 0.74 -1.37 1.09 2.56 0.00 0.00 0.00 173.10 176.11 1i6e s PRO 28 N -4.51 0.39 -0.02 2.90 0.04 -1.26 -4.58 135.00 127.95 1i6e s PRO 28 Ca 0.56 0.57 -0.30 0.00 0.04 0.00 0.00 61.00 61.87 1i6e s PRO 28 Cb -0.10 -1.73 -0.05 0.00 0.04 0.00 0.00 34.50 32.66 1i6e s PRO 28 CO 0.35 -2.77 1.45 -3.38 0.04 0.00 0.00 177.00 172.69 1i6e s HIS 29 N -2.92 2.66 -1.78 0.56 -3.43 -1.26 -4.35 115.29 104.77 1i6e s HIS 29 Ca 0.65 0.69 0.13 0.00 -0.80 0.00 0.00 55.06 55.73 1i6e s HIS 29 Cb -0.19 -3.71 0.41 0.00 -1.43 0.00 0.00 32.58 27.66 1i6e s HIS 29 CO 0.58 -2.73 1.32 1.28 -2.00 0.00 0.00 174.74 173.19 1i6e n LEU 30 N 5.85 2.63 -4.68 5.38 4.77 -1.23 -4.94 117.00 124.78 1i6e n LEU 30 Ca 0.14 -1.32 -0.45 0.00 -0.03 0.00 0.00 56.01 54.35 1i6e n LEU 30 Cb 0.43 -0.35 -0.04 0.00 -2.33 0.00 0.00 43.42 41.14 1i6e n LEU 30 CO 0.59 0.58 1.48 -0.46 -1.33 0.00 0.00 177.39 178.26 1i6e n ASN 31 N 0.75 3.74 -3.64 -1.43 0.23 -1.01 -2.93 115.26 110.97 1i6e n ASN 31 Ca 0.15 0.97 -0.23 0.00 -0.53 0.00 0.00 54.58 54.94 1i6e n ASN 31 Cb 0.45 -1.46 0.07 0.00 -2.08 0.00 0.00 39.78 36.75 1i6e n ASN 31 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1i6e n GLY 32 N 4.27 -0.46 0.23 4.83 0.00 -0.41 -4.95 105.19 108.71 1i6e n GLY 32 Ca 0.20 0.19 0.11 0.00 0.00 0.00 0.00 46.02 46.53 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 -2.29 0.43 -2.91 1.61 3.04 -1.76 -3.38 116.25 110.99 1i6e h VAL 33 Ca -0.58 -1.02 -0.56 0.00 -1.01 0.00 0.00 66.70 63.54 1i6e h VAL 33 Cb 1.36 1.73 -0.05 0.00 -2.01 0.00 0.00 31.29 32.33 1i6e h VAL 33 CO 0.57 0.17 1.14 -0.69 -1.01 0.00 0.00 177.57 177.75 1i6e s VAL 34 N -3.63 3.74 0.00 1.51 1.01 -1.26 -1.52 120.40 120.25 1i6e s VAL 34 Ca 0.01 0.70 0.00 0.00 0.00 0.00 0.00 61.98 62.69 1i6e s VAL 34 Cb 0.10 -4.17 0.00 0.00 0.00 0.00 0.00 36.38 32.31 1i6e s VAL 34 CO 0.62 -0.85 0.00 0.61 0.00 0.00 0.00 175.10 175.48 1i6e n GLY 35 N 5.26 0.94 3.80 4.51 0.00 0.28 -4.99 105.19 114.99 1i6e n GLY 35 Ca 0.17 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.57 4.37 0.34 1.61 3.52 -0.58 -4.55 118.95 123.09 1i6e s ARG 36 Ca 0.00 0.99 -0.29 0.00 -0.13 0.00 0.00 55.73 56.30 1i6e s ARG 36 Cb 0.00 -2.99 -0.11 0.00 -1.56 0.00 0.00 34.95 30.29 1i6e s ARG 36 CO 0.00 0.44 1.53 0.99 -0.81 0.00 0.00 175.30 177.45 1i6e s THR 37 N -1.42 2.08 0.00 4.11 2.01 -1.26 -0.17 115.64 121.00 1i6e s THR 37 Ca 0.41 0.08 -0.30 0.00 0.31 0.00 0.00 61.69 62.19 1i6e s THR 37 Cb -0.19 -3.05 -0.07 0.00 0.01 0.00 0.00 72.50 69.21 1i6e s THR 37 CO 0.23 0.02 1.59 -0.69 -0.69 0.00 0.00 174.62 175.07 1i6e s VAL 38 N -0.64 3.41 -1.02 3.82 1.01 -0.59 -2.10 120.40 124.29 1i6e s VAL 38 Ca 0.57 0.72 -0.00 0.00 0.00 0.00 0.00 61.98 63.27 1i6e s VAL 38 Cb -0.47 -3.46 0.00 0.00 0.00 0.00 0.00 36.38 32.45 1i6e s VAL 38 CO 0.56 -0.03 0.85 0.00 0.00 0.00 0.00 175.10 176.49 1i6e n ALA 39 N 6.14 -1.72 0.35 5.51 0.00 -1.26 -4.60 120.51 124.92 1i6e n ALA 39 Ca 0.16 -0.05 0.11 0.00 0.00 0.00 0.00 53.44 53.65 1i6e n ALA 39 Cb 0.42 -2.14 -0.14 0.00 0.00 0.00 0.00 19.45 17.59 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 -1.11 -1.01 3.53 0.00 0.00 -0.89 -4.85 105.19 100.86 1i6e n GLY 40 Ca -0.25 -0.54 -0.41 0.00 0.00 0.00 0.00 46.02 44.82 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 -3.33 3.88 -0.39 1.61 1.01 -1.26 -5.00 120.40 116.92 1i6e s VAL 41 Ca -0.02 -0.00 -0.28 0.00 0.00 0.00 0.00 61.98 61.67 1i6e s VAL 41 Cb 0.15 -4.91 -0.01 0.00 0.00 0.00 0.00 36.38 31.61 1i6e s VAL 41 CO 0.89 -1.80 1.63 -0.62 0.00 0.00 0.00 175.10 175.20 1i6e s ASP 42 N 3.97 6.03 0.00 3.32 2.15 -1.26 -2.40 116.67 128.49 1i6e s ASP 42 Ca 0.35 1.01 0.00 0.00 0.43 0.00 0.00 52.55 54.34 1i6e s ASP 42 Cb -0.08 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.01 1i6e s ASP 42 CO 0.09 -1.65 0.00 0.61 -0.17 0.00 0.00 175.17 174.05 1i6e n GLY 43 N 5.30 3.26 3.67 2.66 0.00 -1.26 -5.10 105.19 113.73 1i6e n GLY 43 Ca 0.20 -0.57 -0.42 0.00 0.00 0.00 0.00 46.02 45.23 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 3.43 -0.12 1.61 2.19 -1.01 -5.06 117.98 119.02 1i6e s PHE 44 Ca 0.00 1.38 -0.29 0.00 0.33 0.00 0.00 56.93 58.35 1i6e s PHE 44 Cb 0.00 -3.11 -0.01 0.00 -1.31 0.00 0.00 43.02 38.59 1i6e s PHE 44 CO 0.00 -0.28 1.01 1.21 1.83 0.00 0.00 175.22 178.98 1i6e s ASN 45 N 1.15 7.22 0.59 6.13 2.47 -1.26 -4.83 114.94 126.42 1i6e s ASN 45 Ca 0.42 1.51 0.03 0.00 0.42 0.00 0.00 52.86 55.23 1i6e s ASN 45 Cb -0.17 -2.55 0.07 0.00 -1.45 0.00 0.00 41.25 37.15 1i6e s ASN 45 CO 0.13 -0.47 0.82 -0.31 -3.72 0.00 0.00 177.10 173.55 1i6e s TYR 46 N 2.13 2.26 0.62 0.43 1.51 -1.26 -5.10 117.35 117.95 1i6e s TYR 46 Ca 0.48 -0.24 -0.16 0.00 -1.01 0.00 0.00 57.07 56.14 1i6e s TYR 46 Cb -0.18 -2.71 -0.02 0.00 -0.11 0.00 0.00 41.96 38.94 1i6e s TYR 46 CO 0.17 -1.12 1.09 0.45 -1.11 0.00 0.00 175.55 175.03 1i6e s SER 47 N -4.55 5.44 0.10 2.29 0.15 -1.26 -4.87 113.70 111.00 1i6e s SER 47 Ca 0.60 1.94 -0.22 0.00 0.70 0.00 0.00 55.95 58.98 1i6e s SER 47 Cb -0.08 -2.55 -0.12 0.00 -1.71 0.00 0.00 66.02 61.56 1i6e s SER 47 CO 0.40 -1.40 1.74 0.44 1.20 0.00 0.00 173.24 175.61 1i6e h ASP 48 N 0.31 0.02 0.26 5.45 3.32 -2.00 -0.48 116.42 123.30 1i6e h ASP 48 Ca -0.47 0.01 -0.02 0.00 0.02 0.00 0.00 57.03 56.57 1i6e h ASP 48 Cb 1.24 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.79 1i6e h ASP 48 CO 0.56 0.02 -0.07 1.55 -1.72 0.00 0.00 179.24 179.57 1i6e h PRO 49 N 0.05 0.00 -0.04 3.56 0.13 -1.87 -0.48 132.00 133.35 1i6e h PRO 49 Ca 0.02 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.15 1i6e h PRO 49 Cb 0.01 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.14 1i6e h PRO 49 CO -0.03 0.07 -0.00 1.98 -0.23 0.00 0.00 178.00 179.79 1i6e h MET 50 N 0.00 0.07 -0.71 0.86 -1.53 -1.78 -2.31 114.93 109.53 1i6e h MET 50 Ca -0.00 -0.02 0.02 0.00 -3.44 0.00 0.00 59.70 56.26 1i6e h MET 50 Cb 0.22 -0.01 -0.04 0.00 -0.55 0.00 0.00 31.60 31.22 1i6e h MET 50 CO 0.01 0.39 0.46 0.87 0.14 0.00 0.00 176.91 178.78 1i6e h LYS 51 N -0.26 0.89 0.00 0.39 1.57 -0.98 -3.01 116.57 115.17 1i6e h LYS 51 Ca 0.01 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1i6e h LYS 51 Cb 0.36 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.47 1i6e h LYS 51 CO 0.00 0.59 0.00 0.00 -0.57 0.00 0.00 179.45 179.47 1i6e n ALA 52 N -2.31 1.74 0.22 3.86 0.00 -0.20 -4.22 120.51 119.61 1i6e n ALA 52 Ca 0.07 0.01 -0.14 0.00 0.00 0.00 0.00 53.44 53.38 1i6e n ALA 52 Cb 0.06 -1.33 -0.08 0.00 0.00 0.00 0.00 19.45 18.09 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 -0.53 -0.07 0.00 6.17 -1.26 -3.50 115.15 115.95 1i6e h HIS 53 Ca 0.00 -0.01 0.01 0.00 0.71 0.00 0.00 60.37 61.08 1i6e h HIS 53 Cb 0.35 0.18 -0.00 0.00 2.52 0.00 0.00 27.41 30.45 1i6e h HIS 53 CO 0.00 -0.22 -0.01 0.41 0.71 0.00 0.00 177.93 178.82 1i6e n GLY 54 N -0.62 -1.44 7.00 5.26 0.00 -1.26 -5.08 105.19 109.05 1i6e n GLY 54 Ca -0.10 -1.52 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 -1.42 -0.50 3.21 -0.02 0.00 -1.26 -4.60 105.19 100.60 1i6e n GLY 55 Ca -0.00 -1.10 -0.17 0.00 0.00 0.00 0.00 46.02 44.75 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 1.79 -1.23 1.61 1.01 -1.26 -1.55 116.67 113.03 1i6e s ASP 56 Ca 0.00 -0.79 -0.18 0.00 0.71 0.00 0.00 52.55 52.29 1i6e s ASP 56 Cb 0.00 -0.04 -0.01 0.00 1.01 0.00 0.00 42.92 43.87 1i6e s ASP 56 CO 0.00 -0.18 2.02 0.79 0.21 0.00 0.00 175.17 178.01 1i6e n TRP 57 N 0.62 3.31 -1.32 4.23 7.02 0.76 -4.86 117.44 127.21 1i6e n TRP 57 Ca -0.16 -2.51 -0.31 0.00 -1.02 0.00 0.00 57.50 53.50 1i6e n TRP 57 Cb 0.57 -2.38 0.09 0.00 -2.42 0.00 0.00 31.31 27.16 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 4.71 3.36 0.40 -0.99 -4.23 -1.26 -0.56 115.64 117.08 1i6e s THR 58 Ca 0.53 0.46 0.10 0.00 -1.18 0.00 0.00 61.69 61.60 1i6e s THR 58 Cb 0.10 -2.96 0.31 0.00 1.34 0.00 0.00 72.50 71.29 1i6e s THR 58 CO 0.02 -0.56 1.98 1.55 -0.54 0.00 0.00 174.62 177.06 1i6e h PRO 59 N -1.01 0.53 -0.23 3.99 0.13 -1.96 -0.07 132.00 133.37 1i6e h PRO 59 Ca -0.44 -0.03 -0.06 0.00 -0.87 0.00 0.00 66.00 64.60 1i6e h PRO 59 Cb 1.23 -0.12 -0.01 0.00 0.13 0.00 0.00 31.00 32.23 1i6e h PRO 59 CO 0.52 0.35 -0.08 1.49 -0.23 0.00 0.00 178.00 180.05 1i6e h GLU 60 N 0.55 0.46 -0.66 0.86 4.57 -1.99 -1.27 114.58 117.09 1i6e h GLU 60 Ca 0.28 -0.18 0.04 0.00 -1.18 0.00 0.00 59.36 58.32 1i6e h GLU 60 Cb 0.39 -0.02 -0.05 0.00 -0.16 0.00 0.00 28.75 28.91 1i6e h GLU 60 CO -0.09 0.71 0.39 0.00 -1.18 0.00 0.00 179.01 178.84 1i6e h ALA 61 N 0.73 0.88 -0.26 2.92 0.00 -1.77 -0.65 119.26 121.11 1i6e h ALA 61 Ca 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1i6e h ALA 61 Cb 0.55 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 1i6e h ALA 61 CO 0.03 0.10 0.17 -0.07 0.00 0.00 0.00 179.25 179.49 1i6e h LEU 62 N 0.74 0.30 -0.65 0.00 3.38 -1.13 -1.63 115.31 116.32 1i6e h LEU 62 Ca 0.28 -0.01 0.07 0.00 0.09 0.00 0.00 57.88 58.32 1i6e h LEU 62 Cb 0.11 -0.08 -0.06 0.00 0.09 0.00 0.00 40.66 40.72 1i6e h LEU 62 CO -0.15 0.22 0.33 1.56 0.09 0.00 0.00 178.44 180.50 1i6e h GLN 63 N 0.36 0.58 0.53 1.13 4.20 -1.03 0.64 115.11 121.52 1i6e h GLN 63 Ca 0.10 -0.03 -0.03 0.00 0.06 0.00 0.00 58.65 58.75 1i6e h GLN 63 Cb -0.04 -0.13 0.01 0.00 0.30 0.00 0.00 27.48 27.62 1i6e h GLN 63 CO -0.02 0.38 -0.26 0.93 -0.67 0.00 0.00 178.83 179.20 1i6e h GLU 64 N 0.60 -0.69 -0.82 1.46 4.39 -1.13 -1.64 114.58 116.74 1i6e h GLU 64 Ca 0.31 0.05 -0.01 0.00 0.34 0.00 0.00 59.36 60.05 1i6e h GLU 64 Cb 0.27 0.16 -0.04 0.00 -0.10 0.00 0.00 28.75 29.04 1i6e h GLU 64 CO -0.23 -0.43 0.49 0.35 -1.16 0.00 0.00 179.01 178.03 1i6e h PHE 65 N -0.79 1.08 0.00 4.33 3.57 -1.27 -2.55 116.94 121.31 1i6e h PHE 65 Ca -0.07 -0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.40 1i6e h PHE 65 Cb 0.58 -0.35 -0.00 0.00 2.79 0.00 0.00 35.95 38.96 1i6e h PHE 65 CO -0.02 0.73 -0.11 -0.07 -2.23 0.00 0.00 178.31 176.61 1i6e h LEU 66 N 1.12 0.00 0.17 0.59 3.38 -0.97 -1.80 115.31 117.80 1i6e h LEU 66 Ca 0.29 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.25 1i6e h LEU 66 Cb -0.03 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.72 1i6e h LEU 66 CO -0.05 0.11 -0.08 0.74 0.09 0.00 0.00 178.44 179.24 1i6e h THR 67 N 0.00 0.92 -2.18 0.22 2.02 -1.08 0.21 112.91 113.03 1i6e h THR 67 Ca -0.00 -0.39 -0.17 0.00 0.77 0.00 0.00 66.41 66.62 1i6e h THR 67 Cb 0.74 1.16 -0.30 0.00 -1.74 0.00 0.00 68.15 68.00 1i6e h THR 67 CO 0.01 0.09 -0.49 0.21 0.37 0.00 0.00 175.52 175.72 1i6e s ASN 68 N -5.16 0.33 -0.05 4.18 3.84 -0.98 -3.71 114.94 113.38 1i6e s ASN 68 Ca -0.15 0.33 -0.24 0.00 0.21 0.00 0.00 52.86 53.01 1i6e s ASN 68 Cb 0.04 1.01 -0.24 0.00 -0.55 0.00 0.00 41.25 41.51 1i6e s ASN 68 CO 0.63 -0.29 1.02 1.55 -2.79 0.00 0.00 177.10 177.23 1i6e h PRO 69 N 8.21 0.18 0.00 0.43 0.13 -1.55 -3.08 132.00 136.32 1i6e h PRO 69 Ca -0.18 -0.20 -0.06 0.00 -0.87 0.00 0.00 66.00 64.70 1i6e h PRO 69 Cb 1.14 0.06 -0.01 0.00 0.13 0.00 0.00 31.00 32.32 1i6e h PRO 69 CO 0.24 0.94 -0.28 0.87 -0.23 0.00 0.00 178.00 179.54 1i6e h LYS 70 N -0.49 0.00 -0.48 0.86 1.57 -1.84 -0.66 116.57 115.52 1i6e h LYS 70 Ca -0.03 0.00 -0.09 0.00 -1.87 0.00 0.00 60.65 58.65 1i6e h LYS 70 Cb 1.03 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.33 1i6e h LYS 70 CO 0.05 0.28 -0.07 0.00 -0.57 0.00 0.00 179.45 179.14 1i6e h ALA 71 N 1.72 0.66 0.39 3.86 0.00 -1.98 -3.28 119.26 120.63 1i6e h ALA 71 Ca -0.00 -0.32 -0.02 0.00 0.00 0.00 0.00 54.91 54.57 1i6e h ALA 71 Cb 0.64 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1i6e h ALA 71 CO 0.04 0.52 -0.19 0.28 0.00 0.00 0.00 179.25 179.90 1i6e h VAL 72 N 0.75 0.17 -3.15 0.00 2.07 -1.42 -3.40 116.25 111.27 1i6e h VAL 72 Ca 0.13 -0.66 -0.75 0.00 0.82 0.00 0.00 66.70 66.24 1i6e h VAL 72 Cb 0.60 0.27 -0.24 0.00 -1.52 0.00 0.00 31.29 30.40 1i6e h VAL 72 CO 0.04 0.04 -0.26 -0.69 0.02 0.00 0.00 177.57 176.72 1i6e s VAL 73 N -3.50 5.11 -0.66 2.57 1.01 -0.27 -5.05 120.40 119.61 1i6e s VAL 73 Ca -0.09 -1.45 -0.27 0.00 0.00 0.00 0.00 61.98 60.16 1i6e s VAL 73 Cb 0.01 -4.24 0.01 0.00 0.00 0.00 0.00 36.38 32.15 1i6e s VAL 73 CO 0.30 -0.81 1.56 -0.75 0.00 0.00 0.00 175.10 175.40 1i6e s LYS 74 N 1.58 2.95 0.00 2.72 2.47 -1.24 -2.28 119.74 125.95 1i6e s LYS 74 Ca 0.03 0.23 0.00 0.00 -1.56 0.00 0.00 55.97 54.68 1i6e s LYS 74 Cb -0.29 -4.27 0.00 0.00 -1.46 0.00 0.00 37.83 31.82 1i6e s LYS 74 CO 0.03 -2.38 0.00 0.41 0.16 0.00 0.00 175.35 173.57 1i6e n GLY 75 N 5.51 1.21 3.75 5.54 0.00 -1.26 -4.80 105.19 115.14 1i6e n GLY 75 Ca 0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.73 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 3.34 -2.00 2.61 -1.32 -0.97 -4.66 115.64 110.64 1i6e s THR 76 Ca 0.00 1.23 0.07 0.00 -1.21 0.00 0.00 61.69 61.77 1i6e s THR 76 Cb 0.00 -3.78 0.19 0.00 -1.51 0.00 0.00 72.50 67.40 1i6e s THR 76 CO 0.00 0.24 0.99 2.29 -2.21 0.00 0.00 174.62 175.93 1i6e n LYS 77 N 1.78 0.68 -2.22 7.08 2.85 -1.26 -4.75 118.16 122.32 1i6e n LYS 77 Ca 0.02 0.00 -0.35 0.00 -1.05 0.00 0.00 58.31 56.93 1i6e n LYS 77 Cb 0.44 -1.16 -0.04 0.00 -0.65 0.00 0.00 35.03 33.62 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 -2.00 2.87 -1.35 -1.58 1.75 -1.26 -4.93 119.30 112.79 1i6e s MET 78 Ca 0.10 -0.14 -0.15 0.00 -1.25 0.00 0.00 55.69 54.24 1i6e s MET 78 Cb 0.05 -4.76 0.01 0.00 2.84 0.00 0.00 34.83 32.97 1i6e s MET 78 CO 0.08 -2.76 2.15 0.00 -0.65 0.00 0.00 175.02 173.84 1i6e n ALA 79 N 11.93 5.08 -3.47 4.11 0.00 -1.26 -4.70 120.51 132.20 1i6e n ALA 79 Ca 0.26 -3.79 -0.23 0.00 0.00 0.00 0.00 53.44 49.68 1i6e n ALA 79 Cb 0.50 -3.56 -0.16 0.00 0.00 0.00 0.00 19.45 16.22 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 3.59 1.23 0.03 0.00 5.36 -1.26 -5.09 117.98 121.83 1i6e s PHE 80 Ca 0.49 -0.42 -0.26 0.00 -0.96 0.00 0.00 56.93 55.78 1i6e s PHE 80 Cb 0.13 -0.93 -0.17 0.00 -0.34 0.00 0.00 43.02 41.72 1i6e s PHE 80 CO -0.05 -0.24 1.34 0.00 -1.46 0.00 0.00 175.22 174.81 1i6e h ALA 81 N 6.97 -0.51 0.00 11.12 0.00 -1.96 -3.41 119.26 131.47 1i6e h ALA 81 Ca -0.33 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.40 1i6e h ALA 81 Cb 1.18 0.20 0.00 0.00 0.00 0.00 0.00 17.79 19.16 1i6e h ALA 81 CO 0.48 -0.66 0.00 0.41 0.00 0.00 0.00 179.25 179.48 1i6e n GLY 82 N -0.60 4.08 3.25 0.00 0.00 -1.26 -4.57 105.19 106.09 1i6e n GLY 82 Ca -0.10 -1.10 -0.43 0.00 0.00 0.00 0.00 46.02 44.38 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 5.98 0.26 0.99 1.43 0.75 -4.98 118.68 123.11 1i6e s LEU 83 Ca 0.00 -2.03 0.04 0.00 -1.03 0.00 0.00 54.13 51.11 1i6e s LEU 83 Cb 0.00 -2.10 0.34 0.00 0.03 0.00 0.00 46.19 44.46 1i6e s LEU 83 CO 0.00 -0.72 1.63 1.55 0.23 0.00 0.00 176.35 179.04 1i6e h PRO 84 N 8.43 0.31 -6.53 1.29 0.13 -1.86 -3.37 132.00 130.40 1i6e h PRO 84 Ca -0.19 -0.17 -0.52 0.00 -0.87 0.00 0.00 66.00 64.25 1i6e h PRO 84 Cb 1.07 0.01 -0.02 0.00 0.13 0.00 0.00 31.00 32.19 1i6e h PRO 84 CO 0.90 0.72 0.39 0.15 -0.23 0.00 0.00 178.00 179.93 1i6e s LYS 85 N -4.04 4.63 0.21 0.86 3.01 -1.26 -5.00 119.74 118.14 1i6e s LYS 85 Ca -0.05 1.50 -0.10 0.00 -1.01 0.00 0.00 55.97 56.31 1i6e s LYS 85 Cb 0.13 -3.39 0.24 0.00 -1.01 0.00 0.00 37.83 33.80 1i6e s LYS 85 CO 0.79 0.09 1.79 0.97 0.51 0.00 0.00 175.35 179.50 1i6e h ILE 86 N 4.25 0.92 -0.60 2.17 2.10 -2.01 -3.18 117.51 121.17 1i6e h ILE 86 Ca -0.42 -0.21 0.09 0.00 1.08 0.00 0.00 64.86 65.40 1i6e h ILE 86 Cb 1.21 0.27 -0.07 0.00 -1.09 0.00 0.00 36.82 37.14 1i6e h ILE 86 CO 0.73 0.11 0.22 1.05 -1.08 0.00 0.00 178.15 179.18 1i6e h GLU 87 N 0.60 0.38 -0.34 2.19 4.11 -1.95 0.13 114.58 119.70 1i6e h GLU 87 Ca 0.29 -0.02 0.04 0.00 0.07 0.00 0.00 59.36 59.74 1i6e h GLU 87 Cb 0.23 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.36 1i6e h GLU 87 CO -0.21 0.25 0.12 -0.44 0.07 0.00 0.00 179.01 178.81 1i6e h ASP 88 N 0.40 0.14 0.07 3.06 5.19 -1.88 0.07 116.42 123.47 1i6e h ASP 88 Ca 0.30 0.04 -0.00 0.00 -0.62 0.00 0.00 57.03 56.74 1i6e h ASP 88 Cb 0.37 0.02 0.00 0.00 0.18 0.00 0.00 39.33 39.90 1i6e h ASP 88 CO -0.30 0.11 -0.04 0.03 -3.12 0.00 0.00 179.24 175.92 1i6e h ARG 89 N 0.27 -0.10 -0.47 3.56 3.08 -1.47 -2.35 114.38 116.90 1i6e h ARG 89 Ca 0.15 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.21 1i6e h ARG 89 Cb 0.12 0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.17 1i6e h ARG 89 CO -0.15 0.15 0.31 0.00 -1.07 0.00 0.00 179.97 179.21 1i6e h ALA 90 N 0.57 0.59 -0.14 0.04 0.00 -0.78 0.13 119.26 119.68 1i6e h ALA 90 Ca -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 54.91 54.90 1i6e h ALA 90 Cb 0.29 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.86 1i6e h ALA 90 CO 0.02 0.04 -0.05 -0.91 0.00 0.00 0.00 179.25 178.35 1i6e h ASN 91 N 0.63 -0.16 -0.36 0.00 2.35 -0.79 -1.48 115.58 115.78 1i6e h ASN 91 Ca 0.17 0.05 0.06 0.00 -0.55 0.00 0.00 56.30 56.03 1i6e h ASN 91 Cb -0.07 0.10 -0.05 0.00 0.05 0.00 0.00 38.32 38.35 1i6e h ASN 91 CO -0.04 -0.06 0.03 0.25 -1.65 0.00 0.00 177.43 175.96 1i6e h LEU 92 N -0.02 -0.08 -0.83 1.61 5.85 -1.38 -1.84 115.31 118.62 1i6e h LEU 92 Ca 0.07 0.07 0.01 0.00 0.84 0.00 0.00 57.88 58.88 1i6e h LEU 92 Cb 0.13 0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.23 1i6e h LEU 92 CO -0.16 -0.00 0.55 0.40 -0.34 0.00 0.00 178.44 178.89 1i6e h ILE 93 N 0.14 1.20 -0.77 4.05 2.04 -0.93 -0.21 117.51 123.03 1i6e h ILE 93 Ca 0.17 -0.38 0.09 0.00 1.00 0.00 0.00 64.86 65.74 1i6e h ILE 93 Cb 0.22 -0.01 -0.07 0.00 -0.74 0.00 0.00 36.82 36.22 1i6e h ILE 93 CO -0.26 0.20 0.42 0.00 0.00 0.00 0.00 178.15 178.51 1i6e h ALA 94 N 1.31 1.08 -0.46 1.87 0.00 -1.17 -0.27 119.26 121.63 1i6e h ALA 94 Ca 0.31 0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.24 1i6e h ALA 94 Cb -0.11 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 1i6e h ALA 94 CO -0.08 0.05 0.22 -0.92 0.00 0.00 0.00 179.25 178.52 1i6e h TYR 95 N 0.72 0.66 0.00 0.00 3.20 -0.96 -0.23 116.97 120.36 1i6e h TYR 95 Ca 0.37 -0.03 -0.03 0.00 3.14 0.00 0.00 58.73 62.17 1i6e h TYR 95 Cb 0.34 -0.20 -0.00 0.00 1.54 0.00 0.00 36.73 38.40 1i6e h TYR 95 CO -0.08 0.53 -0.16 -0.07 -1.64 0.00 0.00 178.16 176.74 1i6e h LEU 96 N 0.59 0.00 -0.28 2.82 3.38 -0.95 0.17 115.31 121.04 1i6e h LEU 96 Ca 0.16 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 58.05 1i6e h LEU 96 Cb 0.12 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.87 1i6e h LEU 96 CO -0.02 0.16 -0.12 -0.33 0.09 0.00 0.00 178.44 178.22 1i6e h GLU 97 N 0.00 0.58 0.01 1.13 5.08 -0.99 -3.33 114.58 117.06 1i6e h GLU 97 Ca -0.00 -0.25 0.03 0.00 -1.00 0.00 0.00 59.36 58.14 1i6e h GLU 97 Cb 0.33 -0.02 -0.05 0.00 0.50 0.00 0.00 28.75 29.51 1i6e h GLU 97 CO 0.02 0.81 -0.27 0.78 -1.00 0.00 0.00 179.01 179.35 1i6e h GLY 98 N 0.32 -0.42 -7.72 -3.84 0.00 -0.62 -3.13 103.07 87.66 1i6e h GLY 98 Ca 0.06 0.32 -0.69 0.00 0.00 0.00 0.00 47.33 47.02 1i6e h GLY 98 CO 0.04 -0.22 1.76 1.62 0.00 0.00 0.00 176.54 179.74 1i6e s GLN 99 N -6.05 3.97 0.00 4.80 2.00 0.01 -5.08 119.66 119.31 1i6e s GLN 99 Ca -0.15 -2.13 0.28 0.00 -2.00 0.00 0.00 55.36 51.36 1i6e s GLN 99 Cb 0.09 -5.32 1.00 0.00 0.80 0.00 0.00 33.01 29.59 1i6e s GLN 99 CO 0.66 -2.05 1.72 1.04 -0.50 0.00 0.00 175.29 176.16