#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i2b s GLN 11 N 0.00 4.59 0.09 0.00 -1.52 -1.26 -1.99 119.66 119.58 3i2b s GLN 11 Ca 0.00 1.19 -0.00 0.00 -1.95 0.00 0.00 55.36 54.59 3i2b s GLN 11 Cb 0.00 -3.27 -0.04 0.00 -0.22 0.00 0.00 33.01 29.47 3i2b s GLN 11 CO 0.00 0.54 -0.00 0.00 -0.25 0.00 0.00 175.29 175.57 3i2b s ALA 12 N -1.03 0.75 -0.11 6.09 0.00 -0.63 -4.96 121.76 121.87 3i2b s ALA 12 Ca 0.37 -1.35 0.01 0.00 0.00 0.00 0.00 51.96 50.99 3i2b s ALA 12 Cb -0.23 0.48 -0.02 0.00 0.00 0.00 0.00 23.12 23.35 3i2b s ALA 12 CO 0.27 -0.39 -0.12 -0.65 0.00 0.00 0.00 175.76 174.86 3i2b s GLN 13 N -3.95 3.13 -0.07 0.00 -0.21 -1.26 -2.36 119.66 114.93 3i2b s GLN 13 Ca 0.15 -0.66 0.03 0.00 0.02 0.00 0.00 55.36 54.90 3i2b s GLN 13 Cb 0.07 -2.59 0.01 0.00 1.00 0.00 0.00 33.01 31.50 3i2b s GLN 13 CO -0.04 0.36 -0.17 0.08 -2.12 0.00 0.00 175.29 173.40 3i2b s VAL 14 N -0.03 1.45 0.06 1.09 1.01 -0.27 -4.97 120.40 118.74 3i2b s VAL 14 Ca -0.03 -0.68 0.07 0.00 0.00 0.00 0.00 61.98 61.34 3i2b s VAL 14 Cb -0.14 -1.28 -0.03 0.00 0.00 0.00 0.00 36.38 34.93 3i2b s VAL 14 CO 0.04 0.42 -0.20 -0.44 0.00 0.00 0.00 175.10 174.92 3i2b s SER 15 N 0.41 2.36 -0.03 3.32 0.01 -1.26 -0.59 113.70 117.92 3i2b s SER 15 Ca -0.13 -0.57 0.03 0.00 1.31 0.00 0.00 55.95 56.59 3i2b s SER 15 Cb -0.15 -0.17 0.00 0.00 0.21 0.00 0.00 66.02 65.91 3i2b s SER 15 CO 0.05 0.10 -0.11 -0.60 0.41 0.00 0.00 173.24 173.09 3i2b s ARG 16 N -1.42 1.24 -0.14 12.44 3.52 -0.37 -4.97 118.95 129.25 3i2b s ARG 16 Ca 0.06 -0.39 -0.03 0.00 -0.13 0.00 0.00 55.73 55.24 3i2b s ARG 16 Cb -0.09 -1.11 -0.03 0.00 -1.56 0.00 0.00 34.95 32.16 3i2b s ARG 16 CO 0.02 0.14 -0.04 0.50 -0.81 0.00 0.00 175.30 175.11 3i2b s ARG 17 N 0.21 3.48 0.19 5.12 3.52 -1.26 -1.25 118.95 128.97 3i2b s ARG 17 Ca -0.04 -0.51 0.01 0.00 -0.13 0.00 0.00 55.73 55.06 3i2b s ARG 17 Cb -0.10 -2.86 -0.05 0.00 -1.56 0.00 0.00 34.95 30.38 3i2b s ARG 17 CO 0.01 0.35 0.05 0.96 -0.81 0.00 0.00 175.30 175.87 3i2b s ILE 18 N 0.06 0.45 0.20 4.11 -4.36 -0.43 -4.99 121.20 116.24 3i2b s ILE 18 Ca 0.00 -1.97 0.08 0.00 -0.26 0.00 0.00 60.65 58.49 3i2b s ILE 18 Cb -0.13 -2.29 -0.05 0.00 1.25 0.00 0.00 42.46 41.24 3i2b s ILE 18 CO 0.03 -0.29 -0.15 -0.94 0.24 0.00 0.00 174.94 173.83 3i2b s SER 19 N -3.18 2.56 0.03 4.36 1.04 -1.26 -0.51 113.70 116.74 3i2b s SER 19 Ca 0.29 -0.99 -0.06 0.00 0.48 0.00 0.00 55.95 55.68 3i2b s SER 19 Cb 0.07 -0.14 -0.01 0.00 0.10 0.00 0.00 66.02 66.04 3i2b s SER 19 CO 0.07 -0.15 0.10 0.72 0.98 0.00 0.00 173.24 174.96 3i2b s PHE 20 N -2.82 0.18 -0.18 5.02 -0.71 -0.44 -5.00 117.98 114.02 3i2b s PHE 20 Ca 0.21 -0.44 -0.09 0.00 -1.04 0.00 0.00 56.93 55.56 3i2b s PHE 20 Cb -0.02 -0.13 -0.05 0.00 -1.21 0.00 0.00 43.02 41.62 3i2b s PHE 20 CO 0.07 -0.35 0.14 -1.12 -1.34 0.00 0.00 175.22 172.61 3i2b s SER 21 N -2.00 6.25 0.01 1.98 0.01 -1.26 -0.26 113.70 118.43 3i2b s SER 21 Ca -0.07 0.28 -0.19 0.00 1.31 0.00 0.00 55.95 57.29 3i2b s SER 21 Cb -0.02 -2.09 0.04 0.00 0.21 0.00 0.00 66.02 64.15 3i2b s SER 21 CO -0.04 0.22 0.42 0.00 0.41 0.00 0.00 173.24 174.25 3i2b s ALA 22 N 0.09 -1.04 0.21 1.44 0.00 -0.83 0.74 121.76 122.38 3i2b s ALA 22 Ca 0.10 0.45 0.07 0.00 0.00 0.00 0.00 51.96 52.57 3i2b s ALA 22 Cb -0.11 0.22 -0.04 0.00 0.00 0.00 0.00 23.12 23.18 3i2b s ALA 22 CO -0.01 -0.38 0.10 -1.54 0.00 0.00 0.00 175.76 173.93 3i2b s SER 23 N -1.68 5.21 0.29 0.00 1.04 -0.58 -1.31 113.70 116.66 3i2b s SER 23 Ca -0.09 -0.30 -0.20 0.00 0.48 0.00 0.00 55.95 55.85 3i2b s SER 23 Cb -0.02 -1.25 0.05 0.00 0.10 0.00 0.00 66.02 64.91 3i2b s SER 23 CO 0.01 0.03 0.85 -1.38 0.98 0.00 0.00 173.24 173.73 3i2b s HIS 24 N -1.95 -0.00 -0.06 5.02 -0.00 -0.23 -0.71 115.29 117.36 3i2b s HIS 24 Ca 0.31 -0.51 -0.04 0.00 -0.00 0.00 0.00 55.06 54.82 3i2b s HIS 24 Cb -0.09 0.75 0.03 0.00 -0.00 0.00 0.00 32.58 33.28 3i2b s HIS 24 CO 0.22 -1.26 0.15 0.50 -0.00 0.00 0.00 174.74 174.35 3i2b s ARG 25 N -2.83 0.12 -0.25 -0.38 3.52 -1.26 -1.53 118.95 116.34 3i2b s ARG 25 Ca 0.15 0.31 -0.20 0.00 -0.13 0.00 0.00 55.73 55.86 3i2b s ARG 25 Cb -0.04 -0.09 -0.02 0.00 -1.56 0.00 0.00 34.95 33.24 3i2b s ARG 25 CO 0.08 -0.11 0.62 -0.51 -0.81 0.00 0.00 175.30 174.57 3i2b s LEU 26 N 0.79 4.07 -0.24 -0.88 1.43 -0.62 -4.64 118.68 118.60 3i2b s LEU 26 Ca -0.06 0.71 -0.26 0.00 -1.03 0.00 0.00 54.13 53.49 3i2b s LEU 26 Cb -0.08 -2.85 0.10 0.00 0.03 0.00 0.00 46.19 43.40 3i2b s LEU 26 CO -0.04 -0.36 0.90 -0.72 0.23 0.00 0.00 176.35 176.36 3i2b s TYR 27 N 2.46 -0.57 -0.17 0.29 -0.85 -1.26 -4.05 117.35 113.20 3i2b s TYR 27 Ca 0.26 1.31 -0.06 0.00 -0.52 0.00 0.00 57.07 58.06 3i2b s TYR 27 Cb -0.16 0.35 -0.04 0.00 0.38 0.00 0.00 41.96 42.50 3i2b s TYR 27 CO 0.09 -0.33 0.02 0.45 -1.52 0.00 0.00 175.55 174.26 3i2b s SER 28 N -0.07 5.33 0.38 -0.18 0.15 -1.26 -4.68 113.70 113.38 3i2b s SER 28 Ca 0.00 0.02 0.07 0.00 0.70 0.00 0.00 55.95 56.73 3i2b s SER 28 Cb -0.04 -1.88 0.80 0.00 -1.71 0.00 0.00 66.02 63.19 3i2b s SER 28 CO -0.01 0.19 2.00 0.07 1.20 0.00 0.00 173.24 176.68 3i2b h LYS 29 N 6.60 0.65 0.00 5.44 -0.00 -1.94 -2.59 116.57 124.72 3i2b h LYS 29 Ca -0.36 -0.04 0.00 0.00 -0.00 0.00 0.00 60.65 60.25 3i2b h LYS 29 Cb 1.18 -0.15 0.00 0.00 -0.00 0.00 0.00 32.23 33.26 3i2b h LYS 29 CO 0.67 0.43 0.00 1.97 -0.00 0.00 0.00 179.45 182.52 3i2b n PHE 30 N -4.47 0.00 -4.43 0.07 -1.74 -1.26 -4.85 117.46 100.78 3i2b n PHE 30 Ca 0.08 0.00 -0.21 0.00 -0.56 0.00 0.00 57.45 56.76 3i2b n PHE 30 Cb 0.18 -0.17 -0.10 0.00 1.52 0.00 0.00 39.48 40.90 3i2b n PHE 30 CO 0.00 0.00 0.00 -0.51 -0.56 0.00 0.00 176.76 175.69 3i2b s LEU 31 N -2.34 2.53 0.60 5.98 1.43 -0.98 -5.14 118.68 120.77 3i2b s LEU 31 Ca 0.26 -1.14 -0.18 0.00 -1.03 0.00 0.00 54.13 52.03 3i2b s LEU 31 Cb 0.15 -0.73 -0.03 0.00 0.03 0.00 0.00 46.19 45.61 3i2b s LEU 31 CO 0.30 -0.26 1.17 -0.94 0.23 0.00 0.00 176.35 176.86 3i2b s SER 32 N -3.44 5.21 0.23 2.29 1.04 -1.26 -4.80 113.70 112.98 3i2b s SER 32 Ca 0.28 2.28 -0.06 0.00 0.48 0.00 0.00 55.95 58.94 3i2b s SER 32 Cb 0.02 -2.59 0.41 0.00 0.10 0.00 0.00 66.02 63.96 3i2b s SER 32 CO 0.12 -1.57 1.73 -2.24 0.98 0.00 0.00 173.24 172.26 3i2b h ASP 33 N 0.74 0.25 0.47 7.02 3.04 -1.98 0.25 116.42 126.19 3i2b h ASP 33 Ca -0.50 0.10 -0.02 0.00 -3.24 0.00 0.00 57.03 53.38 3i2b h ASP 33 Cb 1.28 0.09 -0.01 0.00 -1.04 0.00 0.00 39.33 39.65 3i2b h ASP 33 CO 0.55 0.11 -0.35 1.05 -2.04 0.00 0.00 179.24 178.56 3i2b h GLU 34 N 0.43 -0.75 -0.41 4.15 -0.00 -1.99 -0.39 114.58 115.62 3i2b h GLU 34 Ca 0.38 0.05 0.12 0.00 -0.00 0.00 0.00 59.36 59.91 3i2b h GLU 34 Cb 0.56 0.17 -0.02 0.00 -0.00 0.00 0.00 28.75 29.46 3i2b h GLU 34 CO -0.38 -0.50 0.30 1.05 -0.00 0.00 0.00 179.01 179.48 3i2b h GLU 35 N -0.78 0.00 -0.14 1.06 9.09 -1.75 -0.41 114.58 121.66 3i2b h GLU 35 Ca -0.06 0.00 -0.11 0.00 0.05 0.00 0.00 59.36 59.24 3i2b h GLU 35 Cb 0.65 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.75 3i2b h GLU 35 CO 0.02 0.00 -0.34 -0.91 0.05 0.00 0.00 179.01 177.83 3i2b h ASN 36 N 0.00 0.54 -0.23 3.06 2.35 -0.45 -1.75 115.58 119.10 3i2b h ASN 36 Ca 0.19 -0.58 -0.02 0.00 -0.55 0.00 0.00 56.30 55.35 3i2b h ASN 36 Cb 0.80 -0.16 -0.01 0.00 0.05 0.00 0.00 38.32 39.00 3i2b h ASN 36 CO -0.00 1.02 0.08 -0.07 -1.65 0.00 0.00 177.43 176.81 3i2b h LEU 37 N 0.08 0.32 -0.69 1.61 -0.00 0.01 -1.49 115.31 115.16 3i2b h LEU 37 Ca -0.00 -0.18 -0.01 0.00 -0.00 0.00 0.00 57.88 57.68 3i2b h LEU 37 Cb 0.95 -0.08 -0.03 0.00 -0.00 0.00 0.00 40.66 41.49 3i2b h LEU 37 CO 0.07 0.42 0.40 0.07 -0.00 0.00 0.00 178.44 179.40 3i2b h LYS 38 N 0.21 0.96 0.18 1.13 5.09 -1.20 0.52 116.57 123.46 3i2b h LYS 38 Ca 0.07 -0.10 -0.31 0.00 0.09 0.00 0.00 60.65 60.40 3i2b h LYS 38 Cb 0.21 -0.19 0.02 0.00 0.10 0.00 0.00 32.23 32.36 3i2b h LYS 38 CO -0.00 0.70 -1.41 1.25 -2.09 0.00 0.00 179.45 177.90 3i2b h LEU 39 N 0.95 0.59 0.00 7.07 6.46 -1.29 -3.37 115.31 125.72 3i2b h LEU 39 Ca 0.25 -0.67 0.00 0.00 -0.12 0.00 0.00 57.88 57.34 3i2b h LEU 39 Cb 0.01 -0.19 0.00 0.00 -0.73 0.00 0.00 40.66 39.75 3i2b h LEU 39 CO -0.04 1.53 -1.26 0.49 -0.62 0.00 0.00 178.44 178.54 3i2b n PHE 40 N -3.59 0.00 0.00 1.25 3.72 -0.56 -5.06 117.46 113.22 3i2b n PHE 40 Ca -0.14 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.26 3i2b n PHE 40 Cb 1.06 -0.17 0.00 0.00 -0.94 0.00 0.00 39.48 39.43 3i2b n PHE 40 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3i2b n GLY 41 N 1.43 3.19 0.26 1.37 0.00 0.17 -2.01 105.19 109.61 3i2b n GLY 41 Ca 0.01 -0.03 0.13 0.00 0.00 0.00 0.00 46.02 46.13 3i2b n GLY 41 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3i2b h LYS 42 N 0.00 0.00 0.00 1.61 2.10 -1.96 0.09 116.57 118.41 3i2b h LYS 42 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3i2b h LYS 42 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 3i2b h LYS 42 CO 0.00 0.12 0.00 0.00 -2.00 0.00 0.00 179.45 177.57 3i2b n ASN 44 N -2.27 1.65 -4.72 0.00 2.85 0.02 -1.58 115.26 111.20 3i2b n ASN 44 Ca 0.00 -1.65 -0.61 0.00 -0.11 0.00 0.00 54.58 52.21 3i2b n ASN 44 Cb 0.14 -0.08 -0.08 0.00 1.24 0.00 0.00 39.78 41.00 3i2b n ASN 44 CO 0.00 0.00 0.00 -3.20 -2.11 0.00 0.00 177.26 171.95 3i2b n ASN 45 N 0.30 2.00 -0.34 1.20 5.15 -0.78 -4.80 115.26 117.99 3i2b n ASN 45 Ca 0.17 1.11 0.13 0.00 -0.60 0.00 0.00 54.58 55.39 3i2b n ASN 45 Cb 0.34 -1.06 0.32 0.00 -0.53 0.00 0.00 39.78 38.85 3i2b n ASN 45 CO 0.00 0.00 0.00 -0.65 1.40 0.00 0.00 177.26 178.01 3i2b h PRO 46 N 6.46 0.67 -0.24 1.20 0.11 -1.93 0.12 132.00 138.39 3i2b h PRO 46 Ca -0.46 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3i2b h PRO 46 Cb 1.34 -0.15 0.00 0.00 0.11 0.00 0.00 31.00 32.29 3i2b h PRO 46 CO 0.96 0.44 0.00 0.09 -0.21 0.00 0.00 178.00 179.29 3i2b n ASN 47 N -4.82 1.91 0.00 -2.05 3.02 -1.26 -5.02 115.26 107.04 3i2b n ASN 47 Ca 0.23 -1.81 0.00 0.00 -0.03 0.00 0.00 54.58 52.97 3i2b n ASN 47 Cb 0.59 -0.16 0.00 0.00 -0.61 0.00 0.00 39.78 39.60 3i2b n ASN 47 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3i2b n GLY 48 N 1.16 -3.32 0.55 7.41 0.00 0.03 -5.03 105.19 105.99 3i2b n GLY 48 Ca 0.16 -1.93 -0.02 0.00 0.00 0.00 0.00 46.02 44.23 3i2b n GLY 48 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 3i2b n HIS 49 N -0.24 -0.83 -3.93 1.61 1.44 -0.58 -4.85 115.22 107.84 3i2b n HIS 49 Ca 0.00 -0.34 -0.10 0.00 -2.01 0.00 0.00 57.72 55.27 3i2b n HIS 49 Cb 0.00 0.11 -0.02 0.00 0.12 0.00 0.00 29.99 30.20 3i2b n HIS 49 CO 0.00 0.00 0.00 0.20 -2.81 0.00 0.00 176.34 173.73 3i2b s GLY 50 N -1.33 0.54 -0.04 -1.39 0.00 -1.26 -1.07 107.32 102.77 3i2b s GLY 50 Ca 0.04 -0.85 -0.16 0.00 0.00 0.00 0.00 44.72 43.75 3i2b s GLY 50 CO 0.03 -0.49 0.37 0.30 0.00 0.00 0.00 173.10 173.31 3i2b s HIS 51 N -3.28 -0.28 -0.85 1.90 3.76 -0.43 -5.00 115.29 111.12 3i2b s HIS 51 Ca 0.19 0.51 -0.21 0.00 -0.15 0.00 0.00 55.06 55.40 3i2b s HIS 51 Cb -0.03 0.14 0.09 0.00 1.11 0.00 0.00 32.58 33.89 3i2b s HIS 51 CO 0.12 -0.38 1.15 -0.80 -0.85 0.00 0.00 174.74 173.98 3i2b s ASN 52 N -1.04 6.43 0.33 1.40 0.01 -1.26 -1.96 114.94 118.86 3i2b s ASN 52 Ca -0.11 -1.50 -0.28 0.00 -0.71 0.00 0.00 52.86 50.26 3i2b s ASN 52 Cb -0.04 -2.45 -0.10 0.00 0.41 0.00 0.00 41.25 39.07 3i2b s ASN 52 CO 0.04 -1.32 1.18 -0.31 -1.51 0.00 0.00 177.10 175.18 3i2b s TYR 53 N 3.77 3.28 -0.07 2.20 1.51 0.64 -4.75 117.35 123.93 3i2b s TYR 53 Ca 0.32 1.57 0.03 0.00 -1.01 0.00 0.00 57.07 57.99 3i2b s TYR 53 Cb -0.08 -3.43 -0.02 0.00 -0.11 0.00 0.00 41.96 38.32 3i2b s TYR 53 CO -0.02 -1.15 -0.16 0.15 -1.11 0.00 0.00 175.55 173.26 3i2b s LYS 54 N -1.79 2.67 -0.10 -0.62 1.02 -0.72 -1.32 119.74 118.89 3i2b s LYS 54 Ca 0.49 -0.73 0.02 0.00 0.02 0.00 0.00 55.97 55.78 3i2b s LYS 54 Cb -0.34 -2.39 0.01 0.00 -0.52 0.00 0.00 37.83 34.59 3i2b s LYS 54 CO 0.44 0.51 -0.17 0.08 -0.92 0.00 0.00 175.35 175.29 3i2b s VAL 55 N -0.43 1.55 -0.26 3.17 1.01 0.34 -0.12 120.40 125.65 3i2b s VAL 55 Ca 0.05 -0.70 -0.05 0.00 0.00 0.00 0.00 61.98 61.28 3i2b s VAL 55 Cb -0.12 -1.39 0.00 0.00 0.00 0.00 0.00 36.38 34.87 3i2b s VAL 55 CO 0.02 0.45 0.03 -0.69 0.00 0.00 0.00 175.10 174.90 3i2b s VAL 56 N 0.74 3.70 -0.23 2.92 1.01 0.31 -1.31 120.40 127.54 3i2b s VAL 56 Ca -0.12 -0.62 -0.08 0.00 0.00 0.00 0.00 61.98 61.16 3i2b s VAL 56 Cb -0.16 -2.82 -0.04 0.00 0.00 0.00 0.00 36.38 33.36 3i2b s VAL 56 CO 0.02 0.22 0.10 -0.69 0.00 0.00 0.00 175.10 174.76 3i2b s VAL 57 N 1.49 4.82 -0.15 2.92 1.01 -0.38 -0.96 120.40 129.14 3i2b s VAL 57 Ca 0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 61.98 62.00 3i2b s VAL 57 Cb -0.16 -3.23 -0.01 0.00 0.00 0.00 0.00 36.38 32.98 3i2b s VAL 57 CO 0.00 0.37 -0.14 -0.89 0.00 0.00 0.00 175.10 174.44 3i2b s THR 58 N 1.09 2.88 0.27 3.92 2.01 -0.15 -1.24 115.64 124.41 3i2b s THR 58 Ca 0.05 -0.71 0.09 0.00 0.31 0.00 0.00 61.69 61.44 3i2b s THR 58 Cb -0.14 -2.22 -0.04 0.00 0.01 0.00 0.00 72.50 70.11 3i2b s THR 58 CO 0.04 0.51 0.01 0.68 -0.69 0.00 0.00 174.62 175.17 3i2b s VAL 59 N 0.65 3.50 0.09 3.82 -7.23 0.24 -1.03 120.40 120.44 3i2b s VAL 59 Ca -0.07 -1.88 -0.04 0.00 -1.81 0.00 0.00 61.98 58.18 3i2b s VAL 59 Cb -0.16 -2.88 -0.03 0.00 0.56 0.00 0.00 36.38 33.88 3i2b s VAL 59 CO 0.02 -0.37 0.08 -1.38 -0.31 0.00 0.00 175.10 173.15 3i2b s HIS 60 N -2.32 0.50 -5.00 2.82 -3.43 0.99 -1.11 115.29 107.74 3i2b s HIS 60 Ca 0.32 -0.96 0.00 0.00 -0.80 0.00 0.00 55.06 53.62 3i2b s HIS 60 Cb -0.06 -0.29 0.00 0.00 -1.43 0.00 0.00 32.58 30.79 3i2b s HIS 60 CO 0.20 -0.49 0.00 0.41 -2.00 0.00 0.00 174.74 172.86 3i2b n GLY 61 N -0.02 -2.08 3.75 -1.38 0.00 -1.00 -4.54 105.19 99.92 3i2b n GLY 61 Ca -0.11 -1.29 -0.41 0.00 0.00 0.00 0.00 46.02 44.22 3i2b n GLY 61 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3i2b s GLU 62 N -1.99 4.62 -0.19 1.61 8.01 -1.26 -1.61 118.70 127.88 3i2b s GLU 62 Ca 0.00 1.76 -0.29 0.00 0.01 0.00 0.00 54.97 56.45 3i2b s GLU 62 Cb 0.00 -3.23 -0.02 0.00 -4.31 0.00 0.00 34.13 26.56 3i2b s GLU 62 CO 0.00 0.14 1.49 0.42 0.01 0.00 0.00 175.26 177.32 3i2b s ILE 63 N -0.68 3.88 -0.18 -1.63 1.01 -0.84 -4.28 121.20 118.47 3i2b s ILE 63 Ca 0.47 1.02 -0.29 0.00 0.00 0.00 0.00 60.65 61.85 3i2b s ILE 63 Cb -0.31 -3.80 -0.04 0.00 0.01 0.00 0.00 42.46 38.32 3i2b s ILE 63 CO 0.38 -0.25 1.81 -0.62 0.00 0.00 0.00 174.94 176.26 3i2b s ASP 64 N 3.32 6.18 0.34 3.58 -1.08 -0.35 -4.85 116.67 123.81 3i2b s ASP 64 Ca 0.66 1.83 0.24 0.00 -0.52 0.00 0.00 52.55 54.75 3i2b s ASP 64 Cb -0.24 -2.53 1.25 0.00 -1.46 0.00 0.00 42.92 39.94 3i2b s ASP 64 CO 0.25 -1.39 1.73 1.55 0.52 0.00 0.00 175.17 177.83 3i2b h PRO 65 N 11.70 0.00 0.15 4.34 0.13 -1.92 1.13 132.00 147.53 3i2b h PRO 65 Ca -0.38 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.42 3i2b h PRO 65 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 3i2b h PRO 65 CO 0.99 0.00 -1.71 0.00 -0.23 0.00 0.00 178.00 177.04 3i2b h ALA 66 N 2.04 0.22 0.00 -0.56 0.00 -1.97 -3.40 119.26 115.58 3i2b h ALA 66 Ca 0.00 -1.18 0.00 0.00 0.00 0.00 0.00 54.91 53.73 3i2b h ALA 66 Cb 0.06 0.52 0.00 0.00 0.00 0.00 0.00 17.79 18.38 3i2b h ALA 66 CO 0.00 1.03 -0.98 0.25 0.00 0.00 0.00 179.25 179.55 3i2b n THR 67 N -3.67 0.00 -1.01 0.00 -2.24 -0.73 -5.00 114.28 101.63 3i2b n THR 67 Ca -0.27 -0.22 -0.00 0.00 -2.27 0.00 0.00 64.05 61.30 3i2b n THR 67 Cb 1.02 0.75 -0.00 0.00 -2.10 0.00 0.00 70.33 70.00 3i2b n THR 67 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i2b n GLY 68 N 1.44 0.28 3.44 3.38 0.00 0.38 -4.96 105.19 109.15 3i2b n GLY 68 Ca 0.01 -0.01 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 3i2b n GLY 68 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 3i2b s MET 69 N -1.01 1.59 0.10 1.61 -1.94 -1.25 -4.75 119.30 113.65 3i2b s MET 69 Ca 0.00 -1.31 -0.10 0.00 -1.71 0.00 0.00 55.69 52.57 3i2b s MET 69 Cb 0.00 -1.98 -0.16 0.00 2.01 0.00 0.00 34.83 34.70 3i2b s MET 69 CO 0.00 0.45 1.25 0.28 -0.01 0.00 0.00 175.02 177.00 3i2b h VAL 70 N 3.61 1.32 -2.72 -6.03 2.07 -1.90 -0.91 116.25 111.69 3i2b h VAL 70 Ca -0.50 -2.27 -0.06 0.00 0.82 0.00 0.00 66.70 64.69 3i2b h VAL 70 Cb 1.18 2.33 -0.16 0.00 -1.52 0.00 0.00 31.29 33.11 3i2b h VAL 70 CO 0.43 0.70 0.05 0.00 0.02 0.00 0.00 177.57 178.78 3i2b s MET 71 N -3.37 1.04 0.08 1.57 0.23 -1.26 -4.72 119.30 112.87 3i2b s MET 71 Ca -0.08 -0.21 -0.33 0.00 -1.03 0.00 0.00 55.69 54.04 3i2b s MET 71 Cb 0.08 0.48 -0.12 0.00 -1.53 0.00 0.00 34.83 33.74 3i2b s MET 71 CO 0.90 -0.38 1.77 -1.71 -2.03 0.00 0.00 175.02 173.57 3i2b n ASN 72 N 0.42 3.60 -0.01 -1.18 2.85 -1.26 -4.91 115.26 114.77 3i2b n ASN 72 Ca -0.18 1.01 -0.17 0.00 -0.11 0.00 0.00 54.58 55.13 3i2b n ASN 72 Cb 0.60 -1.46 -0.10 0.00 1.24 0.00 0.00 39.78 40.06 3i2b n ASN 72 CO 0.00 0.00 0.00 0.17 -2.11 0.00 0.00 177.26 175.32 3i2b h LEU 73 N 7.86 0.57 -0.95 1.20 8.10 -2.00 -2.09 115.31 128.00 3i2b h LEU 73 Ca -0.46 -0.71 0.21 0.00 0.11 0.00 0.00 57.88 57.02 3i2b h LEU 73 Cb 1.24 -0.17 -0.11 0.00 -0.44 0.00 0.00 40.66 41.18 3i2b h LEU 73 CO 0.93 1.20 0.53 0.00 -4.11 0.00 0.00 178.44 176.99 3i2b h ALA 74 N 0.38 1.59 -0.23 0.17 0.00 -1.99 0.12 119.26 119.31 3i2b h ALA 74 Ca -0.06 0.11 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 3i2b h ALA 74 Cb 1.26 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.05 3i2b h ALA 74 CO 0.12 -0.19 -0.02 -0.44 0.00 0.00 0.00 179.25 178.71 3i2b h ASP 75 N 0.60 0.41 -0.43 0.00 3.32 -1.92 -0.70 116.42 117.71 3i2b h ASP 75 Ca 0.58 -0.33 -0.02 0.00 0.02 0.00 0.00 57.03 57.28 3i2b h ASP 75 Cb 1.00 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 40.42 3i2b h ASP 75 CO -0.44 0.64 0.21 0.25 -1.72 0.00 0.00 179.24 178.18 3i2b h LEU 76 N 0.17 0.59 -0.13 1.55 5.85 -0.33 -0.35 115.31 122.67 3i2b h LEU 76 Ca 0.06 -0.06 -0.05 0.00 0.84 0.00 0.00 57.88 58.67 3i2b h LEU 76 Cb 0.44 -0.15 -0.00 0.00 0.37 0.00 0.00 40.66 41.32 3i2b h LEU 76 CO 0.02 0.52 -0.12 0.50 -0.34 0.00 0.00 178.44 179.02 3i2b h LYS 77 N 0.66 0.31 -0.82 1.25 3.64 -0.59 -1.05 116.57 119.98 3i2b h LYS 77 Ca 0.16 -0.16 0.12 0.00 -1.27 0.00 0.00 60.65 59.50 3i2b h LYS 77 Cb 0.10 0.00 -0.08 0.00 -0.41 0.00 0.00 32.23 31.84 3i2b h LYS 77 CO -0.02 0.70 0.43 -0.22 -2.27 0.00 0.00 179.45 178.07 3i2b h LYS 78 N -0.07 0.66 -0.47 1.90 3.64 -0.83 0.98 116.57 122.37 3i2b h LYS 78 Ca 0.02 -0.04 -0.11 0.00 -1.27 0.00 0.00 60.65 59.26 3i2b h LYS 78 Cb 0.64 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.29 3i2b h LYS 78 CO 0.03 0.43 -0.12 1.88 -2.27 0.00 0.00 179.45 179.40 3i2b h TYR 79 N 0.68 1.03 -0.28 1.91 0.05 -0.81 -1.41 116.97 118.14 3i2b h TYR 79 Ca 0.42 -0.22 -0.16 0.00 0.05 0.00 0.00 58.73 58.82 3i2b h TYR 79 Cb 0.50 -0.25 -0.01 0.00 1.01 0.00 0.00 36.73 37.99 3i2b h TYR 79 CO -0.09 1.00 -0.48 0.52 -1.05 0.00 0.00 178.16 178.07 3i2b h MET 80 N 0.77 0.74 -0.45 4.88 2.86 -0.76 0.22 114.93 123.20 3i2b h MET 80 Ca 0.12 -0.43 0.02 0.00 -2.06 0.00 0.00 59.70 57.35 3i2b h MET 80 Cb 0.67 0.03 -0.03 0.00 0.06 0.00 0.00 31.60 32.34 3i2b h MET 80 CO 0.05 1.05 0.26 1.49 1.06 0.00 0.00 176.91 180.82 3i2b h GLU 81 N 0.59 0.50 -0.06 1.72 4.57 -0.65 -1.31 114.58 119.93 3i2b h GLU 81 Ca 0.03 -0.03 -0.19 0.00 -1.18 0.00 0.00 59.36 57.99 3i2b h GLU 81 Cb 1.04 -0.11 -0.00 0.00 -0.16 0.00 0.00 28.75 29.51 3i2b h GLU 81 CO 0.10 0.33 -0.75 0.93 -1.18 0.00 0.00 179.01 178.44 3i2b h GLU 82 N 0.52 0.38 0.00 1.92 4.39 -1.10 -1.07 114.58 119.62 3i2b h GLU 82 Ca 0.18 -0.33 -0.04 0.00 0.34 0.00 0.00 59.36 59.52 3i2b h GLU 82 Cb 0.03 0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 28.75 3i2b h GLU 82 CO -0.09 0.97 -0.89 0.00 -1.16 0.00 0.00 179.01 177.84 3i2b h ALA 83 N 0.93 0.62 0.00 3.43 0.00 -0.83 -3.41 119.26 120.01 3i2b h ALA 83 Ca -0.03 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.69 3i2b h ALA 83 Cb 1.33 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.17 3i2b h ALA 83 CO 0.13 0.21 0.00 -0.89 0.00 0.00 0.00 179.25 178.69 3i2b n ILE 84 N -2.82 0.64 0.23 0.00 5.41 -0.51 -4.80 119.36 117.52 3i2b n ILE 84 Ca -0.01 0.21 -0.15 0.00 1.00 0.00 0.00 62.75 63.80 3i2b n ILE 84 Cb 0.61 -1.10 -0.08 0.00 -0.71 0.00 0.00 39.64 38.36 3i2b n ILE 84 CO 0.00 0.00 0.00 0.24 0.00 0.00 0.00 176.55 176.79 3i2b h MET 85 N 0.00 -0.54 -0.17 0.38 2.86 -1.39 -1.47 114.93 114.60 3i2b h MET 85 Ca 0.00 0.04 0.05 0.00 -2.06 0.00 0.00 59.70 57.72 3i2b h MET 85 Cb 0.00 0.12 -0.05 0.00 0.06 0.00 0.00 31.60 31.73 3i2b h MET 85 CO 0.00 -0.27 -0.14 1.96 1.06 0.00 0.00 176.91 179.52 3i2b h GLN 86 N -0.73 -0.15 0.00 1.72 4.20 -1.44 0.06 115.11 118.77 3i2b h GLN 86 Ca -0.06 0.01 -0.11 0.00 0.06 0.00 0.00 58.65 58.55 3i2b h GLN 86 Cb 0.52 0.03 -0.02 0.00 0.30 0.00 0.00 27.48 28.32 3i2b h GLN 86 CO 0.09 -0.10 -0.52 -1.00 -0.67 0.00 0.00 178.83 176.64 3i2b h PRO 87 N -0.15 0.00 0.00 1.46 0.13 -1.77 -3.38 132.00 128.28 3i2b h PRO 87 Ca 0.10 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 65.15 3i2b h PRO 87 Cb 0.31 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.42 3i2b h PRO 87 CO -0.26 0.52 -1.56 1.28 -0.23 0.00 0.00 178.00 177.75 3i2b n LEU 88 N -3.31 0.00 -4.73 1.56 4.77 -0.56 -4.83 117.00 109.91 3i2b n LEU 88 Ca 0.01 0.00 -0.41 0.00 -0.03 0.00 0.00 56.01 55.58 3i2b n LEU 88 Cb 0.70 0.11 -0.04 0.00 -2.33 0.00 0.00 43.42 41.86 3i2b n LEU 88 CO 0.40 0.11 0.79 -0.62 -1.33 0.00 0.00 177.39 176.75 3i2b s ASP 89 N -3.65 7.25 -1.38 -1.43 2.15 -0.01 -2.99 116.67 116.62 3i2b s ASP 89 Ca -0.04 2.03 -0.05 0.00 0.43 0.00 0.00 52.55 54.92 3i2b s ASP 89 Cb 0.05 -2.60 0.03 0.00 -0.30 0.00 0.00 42.92 40.10 3i2b s ASP 89 CO 0.41 -0.26 0.83 1.41 -0.17 0.00 0.00 175.17 177.39 3i2b n HIS 90 N 2.80 -2.10 -4.30 -5.34 8.25 0.23 -4.95 115.22 109.81 3i2b n HIS 90 Ca 0.04 0.88 -0.18 0.00 -0.26 0.00 0.00 57.72 58.19 3i2b n HIS 90 Cb 0.47 -4.33 -0.11 0.00 1.12 0.00 0.00 29.99 27.14 3i2b n HIS 90 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 3i2b s LYS 91 N -6.17 1.19 -0.36 -0.41 -0.14 -1.16 -5.02 119.74 107.67 3i2b s LYS 91 Ca 0.24 -1.44 -0.18 0.00 -1.36 0.00 0.00 55.97 53.24 3i2b s LYS 91 Cb -0.12 -1.02 -0.00 0.00 -1.68 0.00 0.00 37.83 35.01 3i2b s LYS 91 CO 0.81 0.18 0.49 1.21 -0.76 0.00 0.00 175.35 177.28 3i2b s ASN 92 N -2.93 6.29 0.15 2.83 3.84 -1.26 -1.52 114.94 122.33 3i2b s ASN 92 Ca 0.17 -0.12 -0.17 0.00 0.21 0.00 0.00 52.86 52.95 3i2b s ASN 92 Cb -0.02 -2.26 -0.00 0.00 -0.55 0.00 0.00 41.25 38.42 3i2b s ASN 92 CO 0.05 -0.48 1.79 -0.07 -2.79 0.00 0.00 177.10 175.59 3i2b h LEU 93 N 9.07 0.44 -0.57 3.21 3.38 -1.29 0.44 115.31 130.00 3i2b h LEU 93 Ca -0.28 -0.04 -0.03 0.00 0.09 0.00 0.00 57.88 57.63 3i2b h LEU 93 Cb 1.12 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 41.76 3i2b h LEU 93 CO 0.77 0.35 -0.13 0.44 0.09 0.00 0.00 178.44 179.96 3i2b h ASP 94 N 0.50 0.00 0.00 -0.43 3.32 -1.85 -2.83 116.42 115.13 3i2b h ASP 94 Ca 0.14 0.00 -0.10 0.00 0.02 0.00 0.00 57.03 57.09 3i2b h ASP 94 Cb -0.02 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.51 3i2b h ASP 94 CO -0.03 0.13 -1.67 0.23 -1.72 0.00 0.00 179.24 176.18 3i2b n MET 95 N -3.17 1.23 -0.02 3.56 2.81 -1.03 -4.40 117.12 116.09 3i2b n MET 95 Ca 0.02 -0.06 0.07 0.00 -1.81 0.00 0.00 57.70 55.92 3i2b n MET 95 Cb 0.49 -1.29 -0.15 0.00 -0.71 0.00 0.00 33.22 31.55 3i2b n MET 95 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 3i2b n ASP 96 N -2.17 0.45 -4.27 7.83 8.00 0.15 -4.86 116.55 121.69 3i2b n ASP 96 Ca -0.10 0.00 -0.40 0.00 0.71 0.00 0.00 54.79 55.00 3i2b n ASP 96 Cb 0.59 1.78 -0.10 0.00 -0.02 0.00 0.00 41.12 43.36 3i2b n ASP 96 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3i2b s VAL 97 N -3.25 4.22 0.31 2.53 1.01 -1.07 -4.99 120.40 119.16 3i2b s VAL 97 Ca -0.08 -1.41 0.07 0.00 0.00 0.00 0.00 61.98 60.57 3i2b s VAL 97 Cb 0.12 -3.59 0.30 0.00 0.00 0.00 0.00 36.38 33.20 3i2b s VAL 97 CO 0.82 -0.52 1.73 -0.65 0.00 0.00 0.00 175.10 176.48 3i2b h PRO 98 N 8.40 0.56 -1.04 2.72 0.11 -1.89 -0.56 132.00 140.30 3i2b h PRO 98 Ca -0.23 -0.03 0.27 0.00 0.11 0.00 0.00 66.00 66.12 3i2b h PRO 98 Cb 1.08 -0.13 -0.11 0.00 0.11 0.00 0.00 31.00 31.96 3i2b h PRO 98 CO 0.76 0.37 0.65 -0.92 -0.21 0.00 0.00 178.00 178.65 3i2b h TYR 99 N 0.58 0.78 -0.34 0.65 5.03 -1.94 0.01 116.97 121.73 3i2b h TYR 99 Ca 0.61 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.95 3i2b h TYR 99 Cb 1.12 -0.22 0.00 0.00 1.55 0.00 0.00 36.73 39.17 3i2b h TYR 99 CO -0.04 0.04 0.00 1.19 -1.32 0.00 0.00 178.16 178.04 3i2b n PHE 100 N -4.73 0.57 -0.25 -3.82 3.72 -0.22 -3.82 117.46 108.91 3i2b n PHE 100 Ca 0.27 -0.26 -0.06 0.00 -0.05 0.00 0.00 57.45 57.35 3i2b n PHE 100 Cb 0.86 -0.05 0.05 0.00 -0.94 0.00 0.00 39.48 39.40 3i2b n PHE 100 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 3i2b h ALA 101 N 3.54 0.91 0.00 4.37 0.00 -1.07 -3.29 119.26 123.71 3i2b h ALA 101 Ca 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.75 3i2b h ALA 101 Cb 0.60 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.12 3i2b h ALA 101 CO 0.04 0.49 -0.04 -0.25 0.00 0.00 0.00 179.25 179.49 3i2b n ASP 102 N -4.41 2.12 -4.04 0.00 8.00 -1.25 -4.99 116.55 111.96 3i2b n ASP 102 Ca 0.06 -2.88 -0.23 0.00 0.71 0.00 0.00 54.79 52.45 3i2b n ASP 102 Cb 0.15 -0.36 -0.16 0.00 -0.02 0.00 0.00 41.12 40.72 3i2b n ASP 102 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 3i2b s VAL 103 N -2.44 1.08 0.17 2.53 1.01 -1.24 -5.01 120.40 116.50 3i2b s VAL 103 Ca 0.26 -0.49 -0.31 0.00 0.00 0.00 0.00 61.98 61.44 3i2b s VAL 103 Cb 0.23 -0.96 -0.10 0.00 0.00 0.00 0.00 36.38 35.55 3i2b s VAL 103 CO 0.02 0.33 1.54 -0.69 0.00 0.00 0.00 175.10 176.31 3i2b s VAL 104 N 0.34 2.65 -0.17 2.92 1.01 -1.26 -4.64 120.40 121.25 3i2b s VAL 104 Ca -0.08 0.48 -0.03 0.00 0.00 0.00 0.00 61.98 62.35 3i2b s VAL 104 Cb -0.12 -3.31 -0.04 0.00 0.00 0.00 0.00 36.38 32.91 3i2b s VAL 104 CO 0.02 0.04 2.76 -1.54 0.00 0.00 0.00 175.10 176.39 3i2b n SER 105 N 3.74 5.80 -4.72 3.32 3.41 -1.26 -4.67 113.62 119.23 3i2b n SER 105 Ca 0.13 -2.75 -0.31 0.00 -0.26 0.00 0.00 58.87 55.67 3i2b n SER 105 Cb 0.39 -1.24 0.13 0.00 -0.26 0.00 0.00 64.21 63.22 3i2b n SER 105 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 3i2b s THR 106 N -0.64 2.77 0.30 6.66 -4.23 -1.26 -4.81 115.64 114.44 3i2b s THR 106 Ca 0.44 0.25 -0.01 0.00 -1.18 0.00 0.00 61.69 61.19 3i2b s THR 106 Cb 0.25 -2.55 0.22 0.00 1.34 0.00 0.00 72.50 71.76 3i2b s THR 106 CO -0.06 -0.33 1.92 0.74 -0.54 0.00 0.00 174.62 176.36 3i2b h THR 107 N -1.48 1.20 -0.48 3.99 2.02 -1.99 -0.54 112.91 115.63 3i2b h THR 107 Ca -0.44 -0.53 0.09 0.00 0.77 0.00 0.00 66.41 66.30 3i2b h THR 107 Cb 1.25 0.33 -0.08 0.00 -1.74 0.00 0.00 68.15 67.91 3i2b h THR 107 CO 0.48 0.23 0.01 -0.33 0.37 0.00 0.00 175.52 176.28 3i2b h GLU 108 N 0.92 0.12 0.00 6.66 3.07 -1.96 -0.97 114.58 122.43 3i2b h GLU 108 Ca 0.23 -0.01 -0.10 0.00 -0.50 0.00 0.00 59.36 58.99 3i2b h GLU 108 Cb 0.05 -0.03 -0.01 0.00 -0.84 0.00 0.00 28.75 27.92 3i2b h GLU 108 CO -0.04 0.08 -0.45 -0.91 -1.40 0.00 0.00 179.01 176.29 3i2b h ASN 109 N 0.12 0.00 -0.41 1.42 2.35 -1.61 -1.90 115.58 115.55 3i2b h ASN 109 Ca 0.24 0.00 -0.11 0.00 -0.55 0.00 0.00 56.30 55.88 3i2b h ASN 109 Cb 0.36 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.72 3i2b h ASN 109 CO -0.40 0.45 -0.18 0.58 -1.65 0.00 0.00 177.43 176.24 3i2b h VAL 110 N 0.00 1.28 -0.83 2.81 2.07 -0.59 -1.31 116.25 119.69 3i2b h VAL 110 Ca -0.00 -1.31 -0.03 0.00 0.82 0.00 0.00 66.70 66.17 3i2b h VAL 110 Cb 1.06 1.25 -0.04 0.00 -1.52 0.00 0.00 31.29 32.04 3i2b h VAL 110 CO 0.06 0.44 0.39 0.00 0.02 0.00 0.00 177.57 178.48 3i2b h ALA 111 N 0.83 1.07 -0.19 1.67 0.00 -0.77 -0.93 119.26 120.93 3i2b h ALA 111 Ca 0.10 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 3i2b h ALA 111 Cb 0.73 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 3i2b h ALA 111 CO 0.06 0.64 -0.09 0.28 0.00 0.00 0.00 179.25 180.14 3i2b h VAL 112 N 1.18 1.30 -0.58 0.00 2.07 -1.29 -0.42 116.25 118.51 3i2b h VAL 112 Ca 0.28 -1.14 0.09 0.00 0.82 0.00 0.00 66.70 66.75 3i2b h VAL 112 Cb 0.13 1.64 -0.07 0.00 -1.52 0.00 0.00 31.29 31.47 3i2b h VAL 112 CO -0.03 0.34 0.22 0.22 0.02 0.00 0.00 177.57 178.34 3i2b h TYR 113 N 0.10 0.38 -0.28 1.57 3.20 -1.02 0.03 116.97 120.95 3i2b h TYR 113 Ca 0.04 0.03 -0.03 0.00 3.14 0.00 0.00 58.73 61.91 3i2b h TYR 113 Cb 0.57 -0.08 -0.01 0.00 1.54 0.00 0.00 36.73 38.74 3i2b h TYR 113 CO 0.06 0.10 0.06 0.82 -1.64 0.00 0.00 178.16 177.56 3i2b h ILE 114 N 0.40 1.22 -0.40 1.81 2.04 -0.94 -0.93 117.51 120.72 3i2b h ILE 114 Ca 0.29 -0.75 0.08 0.00 1.00 0.00 0.00 64.86 65.47 3i2b h ILE 114 Cb 0.34 1.18 -0.07 0.00 -0.74 0.00 0.00 36.82 37.53 3i2b h ILE 114 CO -0.29 0.25 -0.08 -0.25 0.00 0.00 0.00 178.15 177.78 3i2b h TRP 115 N 0.29 -0.18 -0.65 1.37 2.91 -0.51 -1.37 115.95 117.80 3i2b h TRP 115 Ca 0.09 0.03 -0.08 0.00 1.13 0.00 0.00 58.89 60.06 3i2b h TRP 115 Cb 0.31 0.14 -0.03 0.00 -0.51 0.00 0.00 29.16 29.08 3i2b h TRP 115 CO 0.02 -0.16 0.09 -0.44 -1.03 0.00 0.00 178.44 176.92 3i2b h ASP 116 N 0.02 1.05 -0.43 2.65 3.32 -0.75 -1.27 116.42 121.01 3i2b h ASP 116 Ca 0.19 -0.26 -0.02 0.00 0.02 0.00 0.00 57.03 56.96 3i2b h ASP 116 Cb 0.29 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.54 3i2b h ASP 116 CO -0.39 1.05 0.21 0.78 -1.72 0.00 0.00 179.24 179.17 3i2b h ASN 117 N 1.02 0.59 0.89 6.45 4.21 -0.69 -3.04 115.58 125.00 3i2b h ASN 117 Ca 0.20 -0.06 -0.21 0.00 1.21 0.00 0.00 56.30 57.44 3i2b h ASN 117 Cb 0.46 -0.15 -0.02 0.00 -1.12 0.00 0.00 38.32 37.49 3i2b h ASN 117 CO 0.02 0.52 -0.98 -0.07 -1.29 0.00 0.00 177.43 175.63 3i2b h LEU 118 N 0.66 0.07 -0.87 1.61 3.38 -0.57 -3.18 115.31 116.41 3i2b h LEU 118 Ca 0.16 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.07 3i2b h LEU 118 Cb 0.09 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 40.82 3i2b h LEU 118 CO -0.02 1.00 0.00 1.56 0.09 0.00 0.00 178.44 181.07 3i2b h GLN 119 N 0.02 0.00 -0.04 1.13 1.08 -1.14 -1.12 115.11 115.03 3i2b h GLN 119 Ca -0.03 0.00 -0.14 0.00 -1.45 0.00 0.00 58.65 57.03 3i2b h GLN 119 Cb 1.70 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 29.11 3i2b h GLN 119 CO 0.13 0.00 -0.61 0.87 -0.95 0.00 0.00 178.83 178.27 3i2b h LYS 120 N 0.00 0.16 0.00 1.46 1.57 -1.56 -3.38 116.57 114.82 3i2b h LYS 120 Ca 0.00 -0.11 -0.25 0.00 -1.87 0.00 0.00 60.65 58.42 3i2b h LYS 120 Cb 0.39 0.02 -0.05 0.00 0.08 0.00 0.00 32.23 32.67 3i2b h LYS 120 CO 0.00 0.72 -1.95 1.33 -0.57 0.00 0.00 179.45 178.98 3i2b n VAL 121 N -3.85 0.95 -2.45 0.50 0.24 -1.04 -5.01 118.33 107.68 3i2b n VAL 121 Ca -0.02 -0.46 -0.34 0.00 -2.04 0.00 0.00 64.34 61.48 3i2b n VAL 121 Cb 0.62 -0.90 -0.03 0.00 -1.47 0.00 0.00 33.84 32.07 3i2b n VAL 121 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 3i2b s LEU 122 N -5.54 3.79 0.41 1.34 1.43 -0.45 -5.01 118.68 114.64 3i2b s LEU 122 Ca -0.16 1.93 -0.24 0.00 -1.03 0.00 0.00 54.13 54.63 3i2b s LEU 122 Cb 0.05 -4.56 -0.09 0.00 0.03 0.00 0.00 46.19 41.63 3i2b s LEU 122 CO 0.47 -0.86 1.09 -2.16 0.23 0.00 0.00 176.35 175.11 3i2b s PRO 123 N -3.37 4.08 0.22 1.29 0.04 -1.26 -4.85 135.00 131.16 3i2b s PRO 123 Ca 0.67 1.62 -0.29 0.00 0.04 0.00 0.00 61.00 63.04 3i2b s PRO 123 Cb -0.17 -2.56 -0.16 0.00 0.04 0.00 0.00 34.50 31.66 3i2b s PRO 123 CO 0.23 -0.24 0.81 0.28 0.04 0.00 0.00 177.00 178.12 3i2b n VAL 124 N -0.09 1.78 -1.00 -0.36 0.31 -1.26 -2.19 118.33 115.52 3i2b n VAL 124 Ca 0.05 -0.44 0.00 0.00 -0.01 0.00 0.00 64.34 63.94 3i2b n VAL 124 Cb 0.49 -0.49 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 3i2b n VAL 124 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3i2b n GLY 125 N 1.67 0.91 0.13 2.92 0.00 -1.26 -4.87 105.19 104.68 3i2b n GLY 125 Ca 0.14 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.92 3i2b n GLY 125 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3i2b n VAL 126 N -2.16 1.56 -1.71 1.61 0.31 -0.93 -4.76 118.33 112.24 3i2b n VAL 126 Ca 0.00 -0.31 -0.42 0.00 -0.01 0.00 0.00 64.34 63.60 3i2b n VAL 126 Cb 0.00 -1.87 -0.03 0.00 -0.91 0.00 0.00 33.84 31.03 3i2b n VAL 126 CO 0.00 0.00 0.00 -0.22 -1.32 0.00 0.00 176.83 175.29 3i2b s LEU 127 N -7.47 4.38 -0.10 7.52 2.96 -1.26 -0.01 118.68 124.71 3i2b s LEU 127 Ca -0.33 2.84 -0.01 0.00 -0.22 0.00 0.00 54.13 56.42 3i2b s LEU 127 Cb 0.10 -3.59 -0.06 0.00 0.50 0.00 0.00 46.19 43.14 3i2b s LEU 127 CO 0.58 -0.99 -0.10 0.00 -1.32 0.00 0.00 176.35 174.52 3i2b n TYR 128 N 4.68 0.00 -3.64 5.38 9.36 -0.20 -4.84 117.16 127.90 3i2b n TYR 128 Ca 0.17 0.00 -0.14 0.00 3.32 0.00 0.00 57.90 61.24 3i2b n TYR 128 Cb 0.36 -0.38 -0.07 0.00 -0.63 0.00 0.00 39.34 38.62 3i2b n TYR 128 CO 0.00 0.00 0.00 0.21 0.22 0.00 0.00 176.86 177.29 3i2b s LYS 129 N -2.20 0.79 -0.13 2.98 2.20 -0.65 -4.61 119.74 118.13 3i2b s LYS 129 Ca -0.14 0.80 0.01 0.00 -0.36 0.00 0.00 55.97 56.29 3i2b s LYS 129 Cb 0.04 0.38 0.02 0.00 -1.51 0.00 0.00 37.83 36.76 3i2b s LYS 129 CO 0.22 -0.12 -0.16 0.08 -0.36 0.00 0.00 175.35 175.01 3i2b s VAL 130 N 0.12 1.63 -0.13 4.02 1.01 -0.31 -0.98 120.40 125.77 3i2b s VAL 130 Ca -0.02 -0.70 0.02 0.00 0.00 0.00 0.00 61.98 61.28 3i2b s VAL 130 Cb -0.04 -1.49 -0.00 0.00 0.00 0.00 0.00 36.38 34.85 3i2b s VAL 130 CO 0.02 0.47 -0.18 -0.75 0.00 0.00 0.00 175.10 174.65 3i2b s LYS 131 N 1.12 3.19 -0.15 2.72 2.20 -0.14 -0.96 119.74 127.72 3i2b s LYS 131 Ca -0.03 -0.79 0.01 0.00 -0.36 0.00 0.00 55.97 54.81 3i2b s LYS 131 Cb -0.14 -2.49 0.02 0.00 -1.51 0.00 0.00 37.83 33.70 3i2b s LYS 131 CO -0.05 0.14 -0.18 0.08 -0.36 0.00 0.00 175.35 174.98 3i2b s VAL 132 N 0.49 1.84 -0.41 4.02 1.01 0.40 -0.53 120.40 127.23 3i2b s VAL 132 Ca -0.12 -0.82 -0.18 0.00 0.00 0.00 0.00 61.98 60.85 3i2b s VAL 132 Cb -0.17 -1.67 0.02 0.00 0.00 0.00 0.00 36.38 34.56 3i2b s VAL 132 CO 0.05 0.51 0.50 -0.31 0.00 0.00 0.00 175.10 175.85 3i2b s TYR 133 N 1.16 3.14 0.12 5.22 1.51 0.83 -0.97 117.35 128.37 3i2b s TYR 133 Ca -0.00 -0.18 -0.12 0.00 -1.01 0.00 0.00 57.07 55.77 3i2b s TYR 133 Cb -0.14 -3.02 -0.11 0.00 -0.11 0.00 0.00 41.96 38.59 3i2b s TYR 133 CO -0.08 -0.71 1.37 1.49 -1.11 0.00 0.00 175.55 176.51 3i2b h GLU 134 N 8.71 0.84 -4.90 -0.62 4.81 -1.59 -1.91 114.58 119.92 3i2b h GLU 134 Ca -0.27 -0.59 -0.47 0.00 -0.13 0.00 0.00 59.36 57.91 3i2b h GLU 134 Cb 1.11 0.10 -0.13 0.00 0.63 0.00 0.00 28.75 30.45 3i2b h GLU 134 CO 0.81 1.22 -0.50 0.95 -0.73 0.00 0.00 179.01 180.76 3i2b s THR 135 N -3.96 0.05 0.55 0.32 -4.23 -1.22 -4.57 115.64 102.57 3i2b s THR 135 Ca -0.10 -2.00 0.25 0.00 -1.18 0.00 0.00 61.69 58.65 3i2b s THR 135 Cb 0.10 -2.49 0.36 0.00 1.34 0.00 0.00 72.50 71.81 3i2b s THR 135 CO 0.90 0.00 2.06 0.44 -0.54 0.00 0.00 174.62 177.48 3i2b h ASP 136 N 2.13 0.00 -0.01 3.99 3.32 -1.92 -3.12 116.42 120.81 3i2b h ASP 136 Ca -0.26 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.79 3i2b h ASP 136 Cb 1.24 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.79 3i2b h ASP 136 CO 0.39 0.00 -0.14 0.59 -1.72 0.00 0.00 179.24 178.36 3i2b n ASN 137 N -4.19 1.57 -3.90 6.45 3.02 -1.26 -4.92 115.26 112.04 3i2b n ASN 137 Ca 0.04 -1.29 -0.29 0.00 -0.03 0.00 0.00 54.58 53.02 3i2b n ASN 137 Cb 0.41 0.28 -0.16 0.00 -0.61 0.00 0.00 39.78 39.70 3i2b n ASN 137 CO 0.00 0.00 0.00 0.20 -2.62 0.00 0.00 177.26 174.84 3i2b s ASN 138 N -1.27 3.16 0.02 6.41 0.01 -1.18 -5.10 114.94 116.99 3i2b s ASN 138 Ca 0.11 -0.84 0.04 0.00 -0.71 0.00 0.00 52.86 51.47 3i2b s ASN 138 Cb 0.09 -0.98 -0.02 0.00 0.41 0.00 0.00 41.25 40.76 3i2b s ASN 138 CO 0.23 -0.21 -0.13 -0.63 -1.51 0.00 0.00 177.10 174.85 3i2b s ILE 139 N 1.57 1.02 -0.02 0.60 1.01 -1.26 -1.59 121.20 122.53 3i2b s ILE 139 Ca -0.01 -0.77 0.07 0.00 0.00 0.00 0.00 60.65 59.94 3i2b s ILE 139 Cb -0.16 -0.90 -0.02 0.00 0.01 0.00 0.00 42.46 41.39 3i2b s ILE 139 CO -0.07 0.13 -0.22 -0.69 0.00 0.00 0.00 174.94 174.08 3i2b s VAL 140 N -0.59 1.78 -0.09 2.92 1.01 -0.14 -4.99 120.40 120.30 3i2b s VAL 140 Ca 0.03 -0.96 0.04 0.00 0.00 0.00 0.00 61.98 61.09 3i2b s VAL 140 Cb -0.06 -1.48 0.00 0.00 0.00 0.00 0.00 36.38 34.84 3i2b s VAL 140 CO 0.00 0.50 -0.22 -0.69 0.00 0.00 0.00 175.10 174.69 3i2b s VAL 141 N -0.50 1.90 -0.05 2.92 1.01 -1.26 -0.45 120.40 123.98 3i2b s VAL 141 Ca 0.08 -0.94 0.05 0.00 0.00 0.00 0.00 61.98 61.17 3i2b s VAL 141 Cb -0.09 -1.65 -0.01 0.00 0.00 0.00 0.00 36.38 34.64 3i2b s VAL 141 CO -0.01 0.53 -0.21 -0.47 0.00 0.00 0.00 175.10 174.94 3i2b s TYR 142 N 0.30 2.08 -0.12 5.22 5.04 -0.14 -5.01 117.35 124.72 3i2b s TYR 142 Ca -0.15 -0.60 0.15 0.00 -2.44 0.00 0.00 57.07 54.02 3i2b s TYR 142 Cb -0.17 -1.38 0.33 0.00 0.35 0.00 0.00 41.96 41.09 3i2b s TYR 142 CO 0.07 -0.19 1.16 1.63 -1.34 0.00 0.00 175.55 176.89 3i2b n LYS 143 N 3.02 1.01 -0.95 4.97 5.02 -1.26 -1.16 118.16 128.81 3i2b n LYS 143 Ca -0.18 -2.57 0.00 0.00 -2.02 0.00 0.00 58.31 53.54 3i2b n LYS 143 Cb 0.52 -1.15 0.00 0.00 -0.02 0.00 0.00 35.03 34.38 3i2b n LYS 143 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3i2b n GLY 144 N -0.78 0.61 0.49 0.72 0.00 -1.26 -4.92 105.19 100.06 3i2b n GLY 144 Ca 0.13 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.29 3i2b n GLY 144 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50