#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 0.63 3.55 0.15 0.00 -0.21 -1.26 -0.92 119.66 121.61 3i2b s GLN 11 Ca 0.63 -0.20 -0.15 0.00 0.02 0.00 0.00 55.36 55.66 3i2b s GLN 11 Cb -0.38 -2.72 0.02 0.00 1.00 0.00 0.00 33.01 30.93 3i2b s GLN 11 CO 0.34 0.26 0.40 0.00 -2.12 0.00 0.00 175.29 174.17 3i2b s ALA 12 N -2.07 -0.70 -0.15 6.09 0.00 -0.50 -4.89 121.76 119.54 3i2b s ALA 12 Ca 0.41 -0.31 -0.02 0.00 0.00 0.00 0.00 51.96 52.04 3i2b s ALA 12 Cb -0.10 0.76 -0.02 0.00 0.00 0.00 0.00 23.12 23.76 3i2b s ALA 12 CO 0.31 -0.69 -0.09 -0.65 0.00 0.00 0.00 175.76 174.65 3i2b s GLN 13 N -3.86 3.50 -0.06 0.00 -0.21 -1.26 -2.26 119.66 115.51 3i2b s GLN 13 Ca 0.08 -0.61 0.05 0.00 0.02 0.00 0.00 55.36 54.89 3i2b s GLN 13 Cb 0.01 -2.77 -0.00 0.00 1.00 0.00 0.00 33.01 31.25 3i2b s GLN 13 CO -0.07 0.20 -0.21 0.08 -2.12 0.00 0.00 175.29 173.18 3i2b s VAL 14 N 0.42 1.73 0.03 1.09 1.01 -0.18 -4.96 120.40 119.53 3i2b s VAL 14 Ca -0.07 -0.87 0.05 0.00 0.00 0.00 0.00 61.98 61.10 3i2b s VAL 14 Cb -0.15 -1.48 -0.02 0.00 0.00 0.00 0.00 36.38 34.72 3i2b s VAL 14 CO 0.04 0.49 -0.16 -0.44 0.00 0.00 0.00 175.10 175.03 3i2b s SER 15 N 0.09 1.90 -0.02 3.32 0.01 -1.26 -0.59 113.70 117.15 3i2b s SER 15 Ca -0.08 -0.43 0.04 0.00 1.31 0.00 0.00 55.95 56.80 3i2b s SER 15 Cb -0.14 -0.16 -0.01 0.00 0.21 0.00 0.00 66.02 65.93 3i2b s SER 15 CO 0.04 0.11 -0.15 -0.60 0.41 0.00 0.00 173.24 173.05 3i2b s ARG 16 N -0.95 1.32 -0.13 12.44 6.06 -0.32 -4.96 118.95 132.42 3i2b s ARG 16 Ca 0.04 -0.53 -0.02 0.00 -2.50 0.00 0.00 55.73 52.72 3i2b s ARG 16 Cb -0.08 -1.23 -0.03 0.00 0.06 0.00 0.00 34.95 33.67 3i2b s ARG 16 CO 0.01 0.28 -0.04 0.50 -2.50 0.00 0.00 175.30 173.55 3i2b s ARG 17 N -0.20 3.36 0.18 5.12 3.52 -1.26 -1.00 118.95 128.68 3i2b s ARG 17 Ca 0.03 -0.51 -0.01 0.00 -0.13 0.00 0.00 55.73 55.11 3i2b s ARG 17 Cb -0.07 -2.82 -0.04 0.00 -1.56 0.00 0.00 34.95 30.45 3i2b s ARG 17 CO 0.00 0.41 0.09 0.96 -0.81 0.00 0.00 175.30 175.95 3i2b s ILE 18 N -0.09 0.12 0.15 4.11 -4.36 -0.39 -4.99 121.20 115.75 3i2b s ILE 18 Ca 0.02 -1.97 0.06 0.00 -0.26 0.00 0.00 60.65 58.51 3i2b s ILE 18 Cb -0.13 -2.32 -0.04 0.00 1.25 0.00 0.00 42.46 41.22 3i2b s ILE 18 CO 0.03 -0.20 -0.14 -0.94 0.24 0.00 0.00 174.94 173.93 3i2b s SER 19 N -3.13 2.20 0.03 4.36 1.04 -1.26 -0.59 113.70 116.35 3i2b s SER 19 Ca 0.33 -0.90 -0.04 0.00 0.48 0.00 0.00 55.95 55.81 3i2b s SER 19 Cb 0.07 -0.09 -0.01 0.00 0.10 0.00 0.00 66.02 66.09 3i2b s SER 19 CO 0.08 -0.17 0.06 0.72 0.98 0.00 0.00 173.24 174.92 3i2b s PHE 20 N -2.52 0.22 -0.15 5.02 -0.71 -0.33 -5.00 117.98 114.51 3i2b s PHE 20 Ca 0.14 -0.50 -0.07 0.00 -1.04 0.00 0.00 56.93 55.46 3i2b s PHE 20 Cb -0.03 -0.16 -0.04 0.00 -1.21 0.00 0.00 43.02 41.58 3i2b s PHE 20 CO 0.04 -0.31 0.09 -1.12 -1.34 0.00 0.00 175.22 172.58 3i2b s SER 21 N -1.93 5.95 0.07 1.98 0.01 -1.26 -0.28 113.70 118.25 3i2b s SER 21 Ca -0.08 0.25 -0.17 0.00 1.31 0.00 0.00 55.95 57.26 3i2b s SER 21 Cb -0.03 -1.95 0.03 0.00 0.21 0.00 0.00 66.02 64.28 3i2b s SER 21 CO -0.03 0.29 0.40 0.00 0.41 0.00 0.00 173.24 174.30 3i2b s ALA 22 N -0.30 -0.95 0.23 1.44 0.00 -0.86 0.77 121.76 122.09 3i2b s ALA 22 Ca 0.10 0.15 0.09 0.00 0.00 0.00 0.00 51.96 52.30 3i2b s ALA 22 Cb -0.12 0.47 -0.04 0.00 0.00 0.00 0.00 23.12 23.43 3i2b s ALA 22 CO 0.01 -0.52 0.00 -1.54 0.00 0.00 0.00 175.76 173.71 3i2b s SER 23 N -2.30 4.65 0.31 0.00 1.04 -0.55 -1.31 113.70 115.55 3i2b s SER 23 Ca -0.02 -0.54 -0.19 0.00 0.48 0.00 0.00 55.95 55.68 3i2b s SER 23 Cb 0.00 -0.92 0.05 0.00 0.10 0.00 0.00 66.02 65.25 3i2b s SER 23 CO -0.06 0.03 0.81 -1.38 0.98 0.00 0.00 173.24 173.62 3i2b s HIS 24 N -2.08 -0.00 -0.08 5.02 -0.00 -0.03 -0.83 115.29 117.29 3i2b s HIS 24 Ca 0.30 -0.55 -0.06 0.00 -0.00 0.00 0.00 55.06 54.75 3i2b s HIS 24 Cb -0.08 0.77 0.03 0.00 -0.00 0.00 0.00 32.58 33.30 3i2b s HIS 24 CO 0.19 -1.34 0.19 0.50 -0.00 0.00 0.00 174.74 174.29 3i2b s ARG 25 N -2.88 0.20 -0.26 -0.38 3.52 -1.26 -1.29 118.95 116.60 3i2b s ARG 25 Ca 0.14 0.33 -0.21 0.00 -0.13 0.00 0.00 55.73 55.86 3i2b s ARG 25 Cb -0.05 0.02 -0.01 0.00 -1.56 0.00 0.00 34.95 33.35 3i2b s ARG 25 CO 0.09 -0.07 0.68 -0.51 -0.81 0.00 0.00 175.30 174.67 3i2b s LEU 26 N 0.47 4.08 -0.29 -0.88 1.43 -0.48 -4.62 118.68 118.38 3i2b s LEU 26 Ca -0.03 0.74 -0.15 0.00 -1.03 0.00 0.00 54.13 53.66 3i2b s LEU 26 Cb -0.04 -2.93 0.12 0.00 0.03 0.00 0.00 46.19 43.36 3i2b s LEU 26 CO -0.02 -0.43 0.78 -0.47 0.23 0.00 0.00 176.35 176.44 3i2b s TYR 27 N 2.62 -0.97 -0.26 0.29 5.04 -1.26 -4.16 117.35 118.65 3i2b s TYR 27 Ca 0.28 1.84 -0.06 0.00 -2.44 0.00 0.00 57.07 56.69 3i2b s TYR 27 Cb -0.15 0.58 -0.01 0.00 0.35 0.00 0.00 41.96 42.73 3i2b s TYR 27 CO 0.09 -0.48 0.04 0.45 -1.34 0.00 0.00 175.55 174.31 3i2b s SER 28 N 1.92 4.88 0.56 4.32 0.15 -1.26 -4.69 113.70 119.59 3i2b s SER 28 Ca -0.08 -0.49 0.29 0.00 0.70 0.00 0.00 55.95 56.36 3i2b s SER 28 Cb -0.06 -1.85 1.47 0.00 -1.71 0.00 0.00 66.02 63.87 3i2b s SER 28 CO -0.18 -0.10 1.93 0.07 1.20 0.00 0.00 173.24 176.16 3i2b h LYS 29 N 8.19 0.00 0.09 5.44 -0.00 -1.96 -2.06 116.57 126.28 3i2b h LYS 29 Ca -0.36 0.00 -0.29 0.00 -0.00 0.00 0.00 60.65 60.00 3i2b h LYS 29 Cb 1.15 0.00 -0.01 0.00 -0.00 0.00 0.00 32.23 33.37 3i2b h LYS 29 CO 0.59 0.00 -1.45 0.27 -0.00 0.00 0.00 179.45 178.86 3i2b h PHE 30 N 0.00 0.36 -4.10 0.07 -0.00 -2.00 -3.46 116.94 107.81 3i2b h PHE 30 Ca 0.26 -0.26 -0.47 0.00 -0.00 0.00 0.00 57.97 57.49 3i2b h PHE 30 Cb 1.20 -0.01 0.03 0.00 -0.00 0.00 0.00 35.95 37.16 3i2b h PHE 30 CO 0.00 1.29 0.38 -0.51 -0.00 0.00 0.00 178.31 179.47 3i2b s LEU 31 N -6.89 3.79 1.10 2.10 1.43 -0.78 -5.07 118.68 114.37 3i2b s LEU 31 Ca -0.07 1.88 -0.12 0.00 -1.03 0.00 0.00 54.13 54.80 3i2b s LEU 31 Cb 0.07 -4.55 0.25 0.00 0.03 0.00 0.00 46.19 41.99 3i2b s LEU 31 CO 0.85 -0.81 1.06 -0.94 0.23 0.00 0.00 176.35 176.73 3i2b s SER 32 N -2.16 1.42 0.03 2.29 1.04 -1.26 -4.82 113.70 110.24 3i2b s SER 32 Ca 0.66 1.71 -0.18 0.00 0.48 0.00 0.00 55.95 58.62 3i2b s SER 32 Cb -0.16 -2.39 -0.22 0.00 0.10 0.00 0.00 66.02 63.35 3i2b s SER 32 CO 0.23 -3.96 1.15 -2.24 0.98 0.00 0.00 173.24 169.40 3i2b h ASP 33 N -2.45 0.64 1.23 7.02 2.03 -1.97 0.11 116.42 123.02 3i2b h ASP 33 Ca -0.57 -0.73 -0.09 0.00 -0.73 0.00 0.00 57.03 54.91 3i2b h ASP 33 Cb 1.32 -0.19 -0.01 0.00 -0.83 0.00 0.00 39.33 39.61 3i2b h ASP 33 CO 0.48 1.28 -0.42 -0.08 -1.03 0.00 0.00 179.24 179.47 3i2b h GLU 34 N 0.05 0.00 -0.32 4.15 4.22 -1.98 0.15 114.58 120.85 3i2b h GLU 34 Ca -0.08 0.00 -0.12 0.00 0.08 0.00 0.00 59.36 59.25 3i2b h GLU 34 Cb 1.36 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.60 3i2b h GLU 34 CO 0.13 0.42 -0.28 0.93 -2.18 0.00 0.00 179.01 178.04 3i2b h GLU 35 N 0.00 0.66 0.29 1.92 3.07 -1.93 0.39 114.58 118.99 3i2b h GLU 35 Ca -0.00 -0.28 -0.01 0.00 -0.50 0.00 0.00 59.36 58.56 3i2b h GLU 35 Cb 1.15 -0.02 0.00 0.00 -0.84 0.00 0.00 28.75 29.03 3i2b h GLU 35 CO 0.05 0.87 -0.14 -0.91 -1.40 0.00 0.00 179.01 177.48 3i2b h ASN 36 N 0.57 -0.33 -0.34 1.42 2.35 -0.50 0.14 115.58 118.88 3i2b h ASN 36 Ca 0.07 -0.12 0.03 0.00 -0.55 0.00 0.00 56.30 55.73 3i2b h ASN 36 Cb 0.77 0.09 -0.03 0.00 0.05 0.00 0.00 38.32 39.19 3i2b h ASN 36 CO 0.06 -0.06 0.16 -0.07 -1.65 0.00 0.00 177.43 175.87 3i2b h LEU 37 N -0.61 0.23 -0.66 1.61 -0.00 -0.93 0.21 115.31 115.16 3i2b h LEU 37 Ca -0.04 0.02 0.01 0.00 -0.00 0.00 0.00 57.88 57.87 3i2b h LEU 37 Cb 0.44 -0.02 -0.03 0.00 -0.00 0.00 0.00 40.66 41.04 3i2b h LEU 37 CO 0.07 0.17 0.44 0.07 -0.00 0.00 0.00 178.44 179.18 3i2b h LYS 38 N 0.34 0.88 0.14 1.13 5.09 -0.22 0.16 116.57 124.08 3i2b h LYS 38 Ca 0.15 -0.05 -0.21 0.00 0.09 0.00 0.00 60.65 60.62 3i2b h LYS 38 Cb 0.07 -0.20 0.02 0.00 0.10 0.00 0.00 32.23 32.23 3i2b h LYS 38 CO -0.11 0.58 -0.92 1.25 -2.09 0.00 0.00 179.45 178.16 3i2b h LEU 39 N 0.90 0.58 0.00 7.07 6.46 -0.33 -3.37 115.31 126.61 3i2b h LEU 39 Ca 0.24 -0.91 0.00 0.00 -0.12 0.00 0.00 57.88 57.09 3i2b h LEU 39 Cb -0.10 -0.18 0.00 0.00 -0.73 0.00 0.00 40.66 39.65 3i2b h LEU 39 CO -0.05 1.44 -1.06 0.49 -0.62 0.00 0.00 178.44 178.64 3i2b n PHE 40 N -4.05 0.00 -0.67 1.25 3.72 0.69 -5.05 117.46 113.35 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 0.86 -0.05 0.00 0.00 -0.94 0.00 0.00 39.48 39.35 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 1.46 2.82 0.27 1.37 0.00 0.56 -1.76 105.19 109.92 3i2b n GLY 41 Ca 0.03 -0.12 0.12 0.00 0.00 0.00 0.00 46.02 46.06 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 0.16 116.57 118.47 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 0.05 0.00 0.00 -2.00 0.00 0.00 179.45 177.50 3i2b n ASN 44 N -2.03 1.96 -4.71 0.00 2.85 0.55 -1.38 115.26 112.49 3i2b n ASN 44 Ca 0.00 -1.73 -0.63 0.00 -0.11 0.00 0.00 54.58 52.12 3i2b n ASN 44 Cb 0.10 -0.10 -0.09 0.00 1.24 0.00 0.00 39.78 40.94 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 0.51 1.62 -0.35 1.20 5.15 -0.58 -4.82 115.26 118.00 3i2b n ASN 45 Ca 0.17 1.14 0.13 0.00 -0.60 0.00 0.00 54.58 55.42 3i2b n ASN 45 Cb 0.39 -1.00 0.33 0.00 -0.53 0.00 0.00 39.78 38.96 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 5.73 0.73 -0.34 1.20 0.11 -1.93 0.11 132.00 137.60 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 1.35 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 32.30 3i2b h PRO 46 CO 0.94 0.49 0.00 0.09 -0.21 0.00 0.00 178.00 179.31 3i2b n ASN 47 N -4.77 2.19 0.00 -2.05 3.02 -1.26 -5.03 115.26 107.36 3i2b n ASN 47 Ca 0.23 -1.91 0.00 0.00 -0.03 0.00 0.00 54.58 52.88 3i2b n ASN 47 Cb 0.58 -0.23 0.00 0.00 -0.61 0.00 0.00 39.78 39.53 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 1.19 -0.14 1.07 7.41 0.00 0.02 -5.02 105.19 109.72 3i2b n GLY 48 Ca 0.15 -1.91 -0.04 0.00 0.00 0.00 0.00 46.02 44.22 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 -0.27 -0.92 -4.00 1.61 1.44 -0.41 -4.86 115.22 107.80 3i2b n HIS 49 Ca 0.00 -0.68 -0.12 0.00 -2.01 0.00 0.00 57.72 54.91 3i2b n HIS 49 Cb 0.00 0.20 -0.03 0.00 0.12 0.00 0.00 29.99 30.28 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 -1.66 0.92 0.00 -1.39 0.00 -1.26 -0.85 107.32 103.08 3i2b s GLY 50 Ca 0.08 -1.13 -0.14 0.00 0.00 0.00 0.00 44.72 43.53 3i2b s GLY 50 CO 0.06 -0.72 0.30 0.30 0.00 0.00 0.00 173.10 173.03 3i2b s HIS 51 N -3.23 -0.15 -0.77 1.90 3.76 -0.42 -5.00 115.29 111.38 3i2b s HIS 51 Ca 0.24 0.17 -0.21 0.00 -0.15 0.00 0.00 55.06 55.12 3i2b s HIS 51 Cb -0.02 0.09 0.10 0.00 1.11 0.00 0.00 32.58 33.86 3i2b s HIS 51 CO 0.15 -0.41 1.01 -0.80 -0.85 0.00 0.00 174.74 173.84 3i2b s ASN 52 N -1.50 6.36 0.31 1.40 0.01 -1.26 -2.03 114.94 118.22 3i2b s ASN 52 Ca -0.12 -1.47 -0.28 0.00 -0.71 0.00 0.00 52.86 50.28 3i2b s ASN 52 Cb -0.04 -2.40 -0.10 0.00 0.41 0.00 0.00 41.25 39.12 3i2b s ASN 52 CO 0.02 -1.26 1.15 -0.31 -1.51 0.00 0.00 177.10 175.19 3i2b s TYR 53 N 3.39 3.39 -0.09 2.20 1.51 0.62 -4.74 117.35 123.64 3i2b s TYR 53 Ca 0.26 1.62 0.01 0.00 -1.01 0.00 0.00 57.07 57.95 3i2b s TYR 53 Cb -0.12 -3.37 -0.02 0.00 -0.11 0.00 0.00 41.96 38.34 3i2b s TYR 53 CO 0.02 -0.91 -0.11 0.15 -1.11 0.00 0.00 175.55 173.58 3i2b s LYS 54 N -1.68 2.94 -0.07 -0.62 1.02 -0.69 -1.18 119.74 119.46 3i2b s LYS 54 Ca 0.48 -0.65 0.04 0.00 0.02 0.00 0.00 55.97 55.86 3i2b s LYS 54 Cb -0.33 -2.55 0.00 0.00 -0.52 0.00 0.00 37.83 34.43 3i2b s LYS 54 CO 0.42 0.47 -0.19 0.08 -0.92 0.00 0.00 175.35 175.21 3i2b s VAL 55 N -0.30 1.65 -0.21 3.17 1.01 0.24 -0.09 120.40 125.87 3i2b s VAL 55 Ca 0.03 -0.81 -0.02 0.00 0.00 0.00 0.00 61.98 61.18 3i2b s VAL 55 Cb -0.13 -1.43 -0.00 0.00 0.00 0.00 0.00 36.38 34.82 3i2b s VAL 55 CO 0.03 0.47 -0.09 -0.69 0.00 0.00 0.00 175.10 174.81 3i2b s VAL 56 N 0.25 2.99 -0.19 2.92 1.01 0.52 -1.26 120.40 126.64 3i2b s VAL 56 Ca -0.11 -0.62 -0.06 0.00 0.00 0.00 0.00 61.98 61.18 3i2b s VAL 56 Cb -0.15 -2.33 -0.03 0.00 0.00 0.00 0.00 36.38 33.86 3i2b s VAL 56 CO 0.05 0.46 0.03 -0.69 0.00 0.00 0.00 175.10 174.95 3i2b s VAL 57 N 1.39 4.36 -0.15 2.92 1.01 -0.17 -0.76 120.40 129.00 3i2b s VAL 57 Ca 0.05 -0.18 0.01 0.00 0.00 0.00 0.00 61.98 61.86 3i2b s VAL 57 Cb -0.14 -2.97 -0.00 0.00 0.00 0.00 0.00 36.38 33.27 3i2b s VAL 57 CO -0.06 0.44 -0.16 -0.89 0.00 0.00 0.00 175.10 174.43 3i2b s THR 58 N 0.70 2.57 0.25 3.92 2.01 -0.23 -1.17 115.64 123.70 3i2b s THR 58 Ca 0.02 -0.80 0.09 0.00 0.31 0.00 0.00 61.69 61.30 3i2b s THR 58 Cb -0.14 -2.08 -0.04 0.00 0.01 0.00 0.00 72.50 70.26 3i2b s THR 58 CO 0.02 0.52 0.06 0.68 -0.69 0.00 0.00 174.62 175.21 3i2b s VAL 59 N 0.79 3.77 0.06 3.82 -7.23 0.24 -0.77 120.40 121.08 3i2b s VAL 59 Ca -0.06 -1.72 -0.01 0.00 -1.81 0.00 0.00 61.98 58.37 3i2b s VAL 59 Cb -0.15 -3.02 -0.04 0.00 0.56 0.00 0.00 36.38 33.73 3i2b s VAL 59 CO 0.00 -0.35 -0.01 -1.38 -0.31 0.00 0.00 175.10 173.05 3i2b s HIS 60 N -2.22 0.54 -4.34 2.82 -3.43 0.12 -1.01 115.29 107.76 3i2b s HIS 60 Ca 0.32 -1.07 0.00 0.00 -0.80 0.00 0.00 55.06 53.51 3i2b s HIS 60 Cb -0.07 -0.39 0.00 0.00 -1.43 0.00 0.00 32.58 30.69 3i2b s HIS 60 CO 0.21 -0.40 0.00 0.41 -2.00 0.00 0.00 174.74 172.96 3i2b n GLY 61 N 0.08 -1.91 3.76 -1.38 0.00 -0.96 -4.58 105.19 100.21 3i2b n GLY 61 Ca -0.13 -1.22 -0.40 0.00 0.00 0.00 0.00 46.02 44.27 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 -1.84 4.44 -0.51 1.61 2.02 -1.26 -1.41 118.70 121.74 3i2b s GLU 62 Ca 0.00 1.84 -0.28 0.00 0.02 0.00 0.00 54.97 56.55 3i2b s GLU 62 Cb 0.00 -3.00 0.01 0.00 0.10 0.00 0.00 34.13 31.23 3i2b s GLU 62 CO 0.00 0.02 1.48 0.42 0.02 0.00 0.00 175.26 177.19 3i2b s ILE 63 N -1.26 3.76 -0.20 -1.63 1.01 -0.09 -4.24 121.20 118.54 3i2b s ILE 63 Ca 0.49 0.68 -0.38 0.00 0.00 0.00 0.00 60.65 61.44 3i2b s ILE 63 Cb -0.32 -4.28 -0.14 0.00 0.01 0.00 0.00 42.46 37.73 3i2b s ILE 63 CO 0.41 -0.99 1.77 -0.67 0.00 0.00 0.00 174.94 175.46 3i2b n ASP 64 N 9.69 2.70 0.00 3.58 -0.08 -0.56 -4.78 116.55 127.11 3i2b n ASP 64 Ca 0.15 1.04 0.07 0.00 -1.51 0.00 0.00 54.79 54.55 3i2b n ASP 64 Cb 0.49 -1.22 0.33 0.00 2.34 0.00 0.00 41.12 43.06 3i2b n ASP 64 CO 0.00 0.00 0.00 -0.81 0.12 0.00 0.00 177.20 176.51 3i2b n PRO 65 N 5.64 0.02 -0.10 -0.67 -0.04 -1.26 -0.58 135.00 138.02 3i2b n PRO 65 Ca 0.25 0.23 -0.19 0.00 -0.04 0.00 0.00 63.50 63.74 3i2b n PRO 65 Cb 0.18 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 32.03 3i2b n PRO 65 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3i2b h ALA 66 N 2.55 0.20 0.00 0.55 0.00 -1.97 -3.42 119.26 117.17 3i2b h ALA 66 Ca 0.00 -1.03 -0.02 0.00 0.00 0.00 0.00 54.91 53.87 3i2b h ALA 66 Cb 0.25 0.57 -0.00 0.00 0.00 0.00 0.00 17.79 18.61 3i2b h ALA 66 CO 0.00 0.54 -1.21 0.25 0.00 0.00 0.00 179.25 178.83 3i2b n THR 67 N -4.48 0.57 -1.12 0.00 -2.24 -1.16 -4.94 114.28 100.91 3i2b n THR 67 Ca -0.26 -0.55 -0.04 0.00 -2.27 0.00 0.00 64.05 60.92 3i2b n THR 67 Cb 0.62 -0.31 -0.02 0.00 -2.10 0.00 0.00 70.33 68.52 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 1.21 0.69 3.23 3.38 0.00 0.26 -5.02 105.19 108.94 3i2b n GLY 68 Ca -0.02 -0.61 -0.22 0.00 0.00 0.00 0.00 46.02 45.17 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 -1.96 1.05 0.12 1.61 -1.94 -1.25 -4.84 119.30 112.10 3i2b s MET 69 Ca 0.00 -1.03 0.06 0.00 -1.71 0.00 0.00 55.69 53.01 3i2b s MET 69 Cb 0.00 -1.20 -0.20 0.00 2.01 0.00 0.00 34.83 35.44 3i2b s MET 69 CO 0.00 0.28 1.28 0.28 -0.01 0.00 0.00 175.02 176.85 3i2b h VAL 70 N 4.22 1.70 -1.89 -6.03 2.07 -1.91 -1.49 116.25 112.92 3i2b h VAL 70 Ca -0.43 -3.37 0.01 0.00 0.82 0.00 0.00 66.70 63.73 3i2b h VAL 70 Cb 1.18 2.84 -0.22 0.00 -1.52 0.00 0.00 31.29 33.57 3i2b h VAL 70 CO 0.41 0.96 0.18 -0.32 0.02 0.00 0.00 177.57 178.82 3i2b s MET 71 N -2.73 0.70 -0.16 1.57 1.75 -1.26 -4.82 119.30 114.35 3i2b s MET 71 Ca 0.01 0.97 -0.31 0.00 -1.25 0.00 0.00 55.69 55.11 3i2b s MET 71 Cb 0.10 0.27 -0.08 0.00 2.84 0.00 0.00 34.83 37.96 3i2b s MET 71 CO 0.82 -0.11 2.10 -1.71 -0.65 0.00 0.00 175.02 175.48 3i2b n ASN 72 N 3.19 3.33 -0.29 1.11 2.85 -1.26 -4.91 115.26 119.28 3i2b n ASN 72 Ca -0.16 0.53 0.02 0.00 -0.11 0.00 0.00 54.58 54.86 3i2b n ASN 72 Cb 0.57 -1.47 0.15 0.00 1.24 0.00 0.00 39.78 40.26 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 12.59 0.73 -2.29 1.20 -0.00 -2.00 -1.18 115.31 124.36 3i2b h LEU 73 Ca -0.42 0.03 0.00 0.00 -0.00 0.00 0.00 57.88 57.49 3i2b h LEU 73 Cb 1.26 -0.11 0.00 0.00 -0.00 0.00 0.00 40.66 41.81 3i2b h LEU 73 CO 0.96 0.44 0.00 0.00 -0.00 0.00 0.00 178.44 179.84 3i2b h ALA 74 N 1.42 1.00 0.04 0.17 0.00 -2.00 -1.72 119.26 118.17 3i2b h ALA 74 Ca 0.38 0.00 -0.31 0.00 0.00 0.00 0.00 54.91 54.98 3i2b h ALA 74 Cb 0.26 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.02 3i2b h ALA 74 CO -0.21 0.00 -1.76 -0.44 0.00 0.00 0.00 179.25 176.84 3i2b h ASP 75 N 0.00 0.15 -0.01 0.00 3.32 -1.63 -3.18 116.42 115.07 3i2b h ASP 75 Ca 0.00 -0.31 -0.11 0.00 0.02 0.00 0.00 57.03 56.63 3i2b h ASP 75 Cb 0.17 -0.05 -0.01 0.00 0.22 0.00 0.00 39.33 39.66 3i2b h ASP 75 CO 0.00 1.28 -0.33 0.25 -1.72 0.00 0.00 179.24 178.71 3i2b h LEU 76 N 0.03 0.49 -0.35 1.55 5.85 -0.85 -0.41 115.31 121.62 3i2b h LEU 76 Ca -0.31 -0.19 -0.01 0.00 0.84 0.00 0.00 57.88 58.20 3i2b h LEU 76 Cb 2.01 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 42.89 3i2b h LEU 76 CO 0.09 0.79 0.18 0.50 -0.34 0.00 0.00 178.44 179.66 3i2b h LYS 77 N 0.41 0.51 -0.47 1.25 3.64 -1.45 -0.94 116.57 119.51 3i2b h LYS 77 Ca 0.05 -0.07 -0.01 0.00 -1.27 0.00 0.00 60.65 59.35 3i2b h LYS 77 Cb 0.78 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.48 3i2b h LYS 77 CO 0.06 0.45 0.26 -0.22 -2.27 0.00 0.00 179.45 177.73 3i2b h LYS 78 N 0.44 0.65 -0.66 1.90 1.63 -1.44 0.29 116.57 119.38 3i2b h LYS 78 Ca 0.12 -0.07 -0.04 0.00 -0.85 0.00 0.00 60.65 59.81 3i2b h LYS 78 Cb 0.10 -0.13 -0.03 0.00 -0.60 0.00 0.00 32.23 31.58 3i2b h LYS 78 CO -0.02 0.51 0.26 1.88 -3.45 0.00 0.00 179.45 178.63 3i2b h TYR 79 N 0.62 1.02 -0.11 1.91 0.05 -0.86 -0.75 116.97 118.84 3i2b h TYR 79 Ca 0.17 -0.08 -0.16 0.00 0.05 0.00 0.00 58.73 58.71 3i2b h TYR 79 Cb 0.04 -0.30 -0.01 0.00 1.01 0.00 0.00 36.73 37.47 3i2b h TYR 79 CO -0.02 0.80 -0.62 0.52 -1.05 0.00 0.00 178.16 177.79 3i2b h MET 80 N 0.94 0.38 -0.48 4.88 2.86 -0.70 0.15 114.93 122.95 3i2b h MET 80 Ca 0.22 -0.26 -0.01 0.00 -2.06 0.00 0.00 59.70 57.59 3i2b h MET 80 Cb 0.22 0.04 -0.02 0.00 0.06 0.00 0.00 31.60 31.90 3i2b h MET 80 CO -0.02 0.88 0.28 1.49 1.06 0.00 0.00 176.91 180.60 3i2b h GLU 81 N 0.28 0.66 -0.03 1.72 4.57 -0.11 -0.16 114.58 121.51 3i2b h GLU 81 Ca -0.01 -0.07 -0.23 0.00 -1.18 0.00 0.00 59.36 57.87 3i2b h GLU 81 Cb 1.15 -0.13 0.01 0.00 -0.16 0.00 0.00 28.75 29.62 3i2b h GLU 81 CO 0.10 0.49 -0.93 1.49 -1.18 0.00 0.00 179.01 178.99 3i2b h GLU 82 N 0.64 0.53 0.00 1.92 4.57 -0.82 -1.13 114.58 120.29 3i2b h GLU 82 Ca 0.17 -0.53 -0.06 0.00 -1.18 0.00 0.00 59.36 57.76 3i2b h GLU 82 Cb 0.01 0.14 -0.01 0.00 -0.16 0.00 0.00 28.75 28.74 3i2b h GLU 82 CO -0.03 1.16 -0.76 0.00 -1.18 0.00 0.00 179.01 178.21 3i2b h ALA 83 N 0.66 0.69 0.00 2.92 0.00 -0.68 -3.40 119.26 119.44 3i2b h ALA 83 Ca -0.08 -0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.54 3i2b h ALA 83 Cb 1.56 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.39 3i2b h ALA 83 CO 0.17 0.33 -0.13 -0.89 0.00 0.00 0.00 179.25 178.73 3i2b n ILE 84 N -2.94 0.75 0.21 0.00 5.41 -0.10 -4.80 119.36 117.90 3i2b n ILE 84 Ca -0.01 0.25 -0.14 0.00 1.00 0.00 0.00 62.75 63.85 3i2b n ILE 84 Cb 0.65 -1.29 -0.08 0.00 -0.71 0.00 0.00 39.64 38.21 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 -0.50 0.05 0.38 2.86 -1.23 -1.29 114.93 115.20 3i2b h MET 85 Ca 0.00 0.03 0.02 0.00 -2.06 0.00 0.00 59.70 57.70 3i2b h MET 85 Cb 0.13 0.11 -0.04 0.00 0.06 0.00 0.00 31.60 31.86 3i2b h MET 85 CO 0.00 -0.23 -0.24 1.96 1.06 0.00 0.00 176.91 179.46 3i2b h GLN 86 N -0.73 -0.39 0.00 1.72 4.20 -1.44 0.86 115.11 119.33 3i2b h GLN 86 Ca -0.05 0.03 -0.07 0.00 0.06 0.00 0.00 58.65 58.61 3i2b h GLN 86 Cb 0.51 0.09 -0.01 0.00 0.30 0.00 0.00 27.48 28.36 3i2b h GLN 86 CO 0.09 -0.26 -0.34 -1.00 -0.67 0.00 0.00 178.83 176.65 3i2b h PRO 87 N -0.40 0.00 0.00 1.46 0.13 -1.77 -3.38 132.00 128.04 3i2b h PRO 87 Ca 0.05 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 65.02 3i2b h PRO 87 Cb 0.46 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.56 3i2b h PRO 87 CO -0.18 0.34 -1.69 1.28 -0.23 0.00 0.00 178.00 177.51 3i2b n LEU 88 N -3.32 0.00 -4.73 1.56 4.77 -0.49 -4.84 117.00 109.95 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 0.57 0.22 -0.04 0.00 -2.33 0.00 0.00 43.42 41.84 3i2b n LEU 88 CO 0.37 0.22 0.80 -0.62 -1.33 0.00 0.00 177.39 176.82 3i2b s ASP 89 N -4.14 7.24 -1.38 -1.43 2.15 0.28 -2.78 116.67 116.61 3i2b s ASP 89 Ca -0.05 2.03 -0.07 0.00 0.43 0.00 0.00 52.55 54.89 3i2b s ASP 89 Cb 0.04 -2.60 0.03 0.00 -0.30 0.00 0.00 42.92 40.09 3i2b s ASP 89 CO 0.44 -0.27 0.97 1.41 -0.17 0.00 0.00 175.17 177.55 3i2b n HIS 90 N 2.82 -2.35 -4.35 -5.34 8.25 0.23 -4.95 115.22 109.54 3i2b n HIS 90 Ca 0.04 0.93 -0.19 0.00 -0.26 0.00 0.00 57.72 58.24 3i2b n HIS 90 Cb 0.47 -4.55 -0.10 0.00 1.12 0.00 0.00 29.99 26.93 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 -6.18 1.35 -0.36 -0.41 -0.14 -1.12 -5.01 119.74 107.88 3i2b s LYS 91 Ca 0.37 -1.60 -0.17 0.00 -1.36 0.00 0.00 55.97 53.21 3i2b s LYS 91 Cb -0.18 -1.16 -0.00 0.00 -1.68 0.00 0.00 37.83 34.81 3i2b s LYS 91 CO 0.78 0.19 0.46 1.21 -0.76 0.00 0.00 175.35 177.23 3i2b s ASN 92 N -3.32 6.26 0.16 2.83 3.84 -1.26 -1.48 114.94 121.97 3i2b s ASN 92 Ca 0.23 -0.17 -0.15 0.00 0.21 0.00 0.00 52.86 52.98 3i2b s ASN 92 Cb -0.01 -2.24 0.04 0.00 -0.55 0.00 0.00 41.25 38.49 3i2b s ASN 92 CO 0.07 -0.45 1.83 -0.07 -2.79 0.00 0.00 177.10 175.69 3i2b h LEU 93 N 8.99 0.55 -0.57 3.21 3.38 -1.35 0.14 115.31 129.64 3i2b h LEU 93 Ca -0.28 -0.02 -0.05 0.00 0.09 0.00 0.00 57.88 57.62 3i2b h LEU 93 Cb 1.13 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.73 3i2b h LEU 93 CO 0.75 0.40 -0.26 0.44 0.09 0.00 0.00 178.44 179.86 3i2b h ASP 94 N 0.64 0.00 0.00 -0.43 3.32 -1.85 -2.87 116.42 115.23 3i2b h ASP 94 Ca 0.17 0.00 -0.15 0.00 0.02 0.00 0.00 57.03 57.07 3i2b h ASP 94 Cb -0.07 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.45 3i2b h ASP 94 CO -0.04 0.26 -1.81 0.23 -1.72 0.00 0.00 179.24 176.16 3i2b n MET 95 N -3.26 1.29 -0.01 3.56 2.81 -1.10 -4.39 117.12 116.02 3i2b n MET 95 Ca 0.01 -0.05 0.09 0.00 -1.81 0.00 0.00 57.70 55.94 3i2b n MET 95 Cb 0.54 -1.34 -0.14 0.00 -0.71 0.00 0.00 33.22 31.57 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 -2.30 0.90 -4.25 7.83 8.00 0.47 -4.86 116.55 122.33 3i2b n ASP 96 Ca -0.14 -0.09 -0.38 0.00 0.71 0.00 0.00 54.79 54.89 3i2b n ASP 96 Cb 0.72 1.74 -0.12 0.00 -0.02 0.00 0.00 41.12 43.44 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 -3.18 3.75 0.30 2.53 1.01 -1.08 -5.00 120.40 118.72 3i2b s VAL 97 Ca -0.05 -1.29 0.04 0.00 0.00 0.00 0.00 61.98 60.68 3i2b s VAL 97 Cb 0.12 -3.20 0.29 0.00 0.00 0.00 0.00 36.38 33.59 3i2b s VAL 97 CO 0.74 -0.28 1.81 -0.65 0.00 0.00 0.00 175.10 176.72 3i2b h PRO 98 N 8.22 0.85 -1.01 2.72 0.11 -1.89 -0.79 132.00 140.22 3i2b h PRO 98 Ca -0.22 -0.05 0.25 0.00 0.11 0.00 0.00 66.00 66.09 3i2b h PRO 98 Cb 1.08 -0.19 -0.12 0.00 0.11 0.00 0.00 31.00 31.87 3i2b h PRO 98 CO 0.63 0.56 0.60 -0.92 -0.21 0.00 0.00 178.00 178.67 3i2b h TYR 99 N 0.88 0.98 -0.31 0.65 5.03 -1.94 -0.26 116.97 122.00 3i2b h TYR 99 Ca 0.53 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.88 3i2b h TYR 99 Cb 0.69 -0.28 0.00 0.00 1.55 0.00 0.00 36.73 38.68 3i2b h TYR 99 CO -0.00 0.04 0.00 1.19 -1.32 0.00 0.00 178.16 178.07 3i2b n PHE 100 N -4.88 0.50 -0.31 -3.82 3.72 -0.30 -3.76 117.46 108.61 3i2b n PHE 100 Ca 0.27 -0.23 -0.04 0.00 -0.05 0.00 0.00 57.45 57.41 3i2b n PHE 100 Cb 0.78 -0.04 0.11 0.00 -0.94 0.00 0.00 39.48 39.38 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 3.47 1.18 -0.07 4.37 0.00 -1.12 -3.29 119.26 123.80 3i2b h ALA 101 Ca 0.00 -0.14 -0.14 0.00 0.00 0.00 0.00 54.91 54.63 3i2b h ALA 101 Cb 0.53 -0.34 -0.25 0.00 0.00 0.00 0.00 17.79 17.73 3i2b h ALA 101 CO 0.03 0.65 -0.84 -0.40 0.00 0.00 0.00 179.25 178.69 3i2b n ASP 102 N -4.33 1.51 -4.02 0.00 5.68 -1.25 -5.01 116.55 109.14 3i2b n ASP 102 Ca 0.09 -2.78 -0.21 0.00 -0.50 0.00 0.00 54.79 51.39 3i2b n ASP 102 Cb 0.11 -0.40 -0.16 0.00 -1.14 0.00 0.00 41.12 39.54 3i2b n ASP 102 CO 0.00 0.00 0.00 -0.69 -1.33 0.00 0.00 177.20 175.18 3i2b s VAL 103 N -1.70 0.89 0.12 2.12 1.01 -1.24 -5.04 120.40 116.56 3i2b s VAL 103 Ca 0.36 -0.41 -0.31 0.00 0.00 0.00 0.00 61.98 61.62 3i2b s VAL 103 Cb 0.38 -0.79 -0.08 0.00 0.00 0.00 0.00 36.38 35.89 3i2b s VAL 103 CO -0.11 0.28 1.42 -0.69 0.00 0.00 0.00 175.10 176.00 3i2b s VAL 104 N 0.22 3.18 -0.15 2.92 1.01 -1.26 -4.61 120.40 121.71 3i2b s VAL 104 Ca -0.04 0.85 -0.04 0.00 0.00 0.00 0.00 61.98 62.74 3i2b s VAL 104 Cb -0.10 -3.54 -0.10 0.00 0.00 0.00 0.00 36.38 32.64 3i2b s VAL 104 CO 0.01 0.06 3.02 -1.54 0.00 0.00 0.00 175.10 176.66 3i2b n SER 105 N 3.97 5.70 -4.73 3.32 3.41 -1.26 -4.67 113.62 119.36 3i2b n SER 105 Ca 0.12 -2.72 -0.31 0.00 -0.26 0.00 0.00 58.87 55.70 3i2b n SER 105 Cb 0.42 -1.30 0.12 0.00 -0.26 0.00 0.00 64.21 63.19 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 -0.33 2.84 0.25 6.66 -4.23 -1.26 -4.80 115.64 114.77 3i2b s THR 106 Ca 0.52 0.27 -0.05 0.00 -1.18 0.00 0.00 61.69 61.25 3i2b s THR 106 Cb 0.29 -2.59 0.22 0.00 1.34 0.00 0.00 72.50 71.76 3i2b s THR 106 CO -0.06 -0.36 1.88 0.74 -0.54 0.00 0.00 174.62 176.29 3i2b h THR 107 N -1.43 1.25 -0.53 3.99 2.02 -1.99 -0.42 112.91 115.80 3i2b h THR 107 Ca -0.44 -0.59 0.10 0.00 0.77 0.00 0.00 66.41 66.26 3i2b h THR 107 Cb 1.25 0.04 -0.09 0.00 -1.74 0.00 0.00 68.15 67.61 3i2b h THR 107 CO 0.48 0.27 0.01 -0.33 0.37 0.00 0.00 175.52 176.33 3i2b h GLU 108 N 1.22 0.13 0.00 6.66 3.07 -1.95 -0.24 114.58 123.46 3i2b h GLU 108 Ca 0.31 -0.01 -0.09 0.00 -0.50 0.00 0.00 59.36 59.07 3i2b h GLU 108 Cb -0.01 -0.03 -0.01 0.00 -0.84 0.00 0.00 28.75 27.86 3i2b h GLU 108 CO -0.05 0.08 -0.43 -0.91 -1.40 0.00 0.00 179.01 176.30 3i2b h ASN 109 N 0.13 0.00 -0.50 1.42 2.35 -1.56 -1.92 115.58 115.51 3i2b h ASN 109 Ca 0.27 0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 55.90 3i2b h ASN 109 Cb 0.41 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.77 3i2b h ASN 109 CO -0.43 0.43 -0.16 0.58 -1.65 0.00 0.00 177.43 176.19 3i2b h VAL 110 N 0.00 1.27 -0.56 2.81 2.07 -0.49 -1.14 116.25 120.21 3i2b h VAL 110 Ca -0.00 -1.32 -0.02 0.00 0.82 0.00 0.00 66.70 66.18 3i2b h VAL 110 Cb 1.03 1.08 -0.03 0.00 -1.52 0.00 0.00 31.29 31.86 3i2b h VAL 110 CO 0.06 0.46 0.28 0.00 0.02 0.00 0.00 177.57 178.38 3i2b h ALA 111 N 0.88 0.71 -0.37 1.67 0.00 -0.70 -1.49 119.26 119.98 3i2b h ALA 111 Ca 0.12 -0.12 -0.08 0.00 0.00 0.00 0.00 54.91 54.83 3i2b h ALA 111 Cb 0.74 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 3i2b h ALA 111 CO 0.06 0.27 -0.07 0.28 0.00 0.00 0.00 179.25 179.78 3i2b h VAL 112 N 0.75 1.27 -0.35 0.00 2.07 -1.30 -1.20 116.25 117.49 3i2b h VAL 112 Ca 0.19 -1.13 0.06 0.00 0.82 0.00 0.00 66.70 66.64 3i2b h VAL 112 Cb 0.10 1.25 -0.05 0.00 -1.52 0.00 0.00 31.29 31.08 3i2b h VAL 112 CO -0.03 0.37 0.05 0.22 0.02 0.00 0.00 177.57 178.20 3i2b h TYR 113 N 0.50 0.07 -0.38 1.57 3.20 -1.04 -0.33 116.97 120.55 3i2b h TYR 113 Ca 0.10 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.98 3i2b h TYR 113 Cb 0.58 0.02 -0.02 0.00 1.54 0.00 0.00 36.73 38.85 3i2b h TYR 113 CO 0.05 -0.01 0.19 0.82 -1.64 0.00 0.00 178.16 177.57 3i2b h ILE 114 N 0.16 1.16 -0.31 1.81 2.04 -1.12 -0.22 117.51 121.03 3i2b h ILE 114 Ca 0.17 -0.44 0.06 0.00 1.00 0.00 0.00 64.86 65.65 3i2b h ILE 114 Cb 0.21 0.75 -0.06 0.00 -0.74 0.00 0.00 36.82 36.99 3i2b h ILE 114 CO -0.25 0.17 -0.07 -0.25 0.00 0.00 0.00 178.15 177.75 3i2b h TRP 115 N 0.48 -0.15 -0.62 1.37 2.91 -0.89 0.18 115.95 119.23 3i2b h TRP 115 Ca 0.13 0.03 -0.09 0.00 1.13 0.00 0.00 58.89 60.09 3i2b h TRP 115 Cb 0.09 0.11 -0.02 0.00 -0.51 0.00 0.00 29.16 28.84 3i2b h TRP 115 CO -0.02 -0.13 0.04 -0.44 -1.03 0.00 0.00 178.44 176.87 3i2b h ASP 116 N 0.01 1.03 -0.70 2.65 3.32 -0.64 -0.67 116.42 121.42 3i2b h ASP 116 Ca 0.15 -0.29 -0.03 0.00 0.02 0.00 0.00 57.03 56.88 3i2b h ASP 116 Cb 0.22 -0.28 -0.03 0.00 0.22 0.00 0.00 39.33 39.46 3i2b h ASP 116 CO -0.31 1.07 0.34 0.78 -1.72 0.00 0.00 179.24 179.40 3i2b h ASN 117 N 0.97 0.92 -0.43 6.45 4.21 -0.67 -2.81 115.58 124.22 3i2b h ASN 117 Ca 0.18 -0.13 -0.03 0.00 1.21 0.00 0.00 56.30 57.53 3i2b h ASN 117 Cb 0.51 -0.24 -0.02 0.00 -1.12 0.00 0.00 38.32 37.46 3i2b h ASN 117 CO 0.02 0.79 0.16 -0.07 -1.29 0.00 0.00 177.43 177.04 3i2b h LEU 118 N 0.98 0.60 -2.29 1.61 3.38 -0.11 -2.62 115.31 116.86 3i2b h LEU 118 Ca 0.24 -0.18 0.00 0.00 0.09 0.00 0.00 57.88 58.03 3i2b h LEU 118 Cb 0.11 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.71 3i2b h LEU 118 CO -0.03 0.62 0.00 1.56 0.09 0.00 0.00 178.44 180.68 3i2b h GLN 119 N 0.55 0.00 0.00 1.13 1.08 -0.89 -0.17 115.11 116.80 3i2b h GLN 119 Ca 0.14 0.00 -0.02 0.00 -1.45 0.00 0.00 58.65 57.32 3i2b h GLN 119 Cb 0.22 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 27.65 3i2b h GLN 119 CO -0.01 0.00 -0.08 0.87 -0.95 0.00 0.00 178.83 178.66 3i2b h LYS 120 N 0.00 0.00 0.00 1.46 1.57 -1.24 -3.34 116.57 115.02 3i2b h LYS 120 Ca 0.00 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.70 3i2b h LYS 120 Cb 0.21 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.50 3i2b h LYS 120 CO 0.00 0.08 -1.30 1.33 -0.57 0.00 0.00 179.45 178.99 3i2b n VAL 121 N -3.27 0.30 -2.17 0.50 0.24 -0.25 -5.04 118.33 108.63 3i2b n VAL 121 Ca -0.00 -0.18 -0.39 0.00 -2.04 0.00 0.00 64.34 61.73 3i2b n VAL 121 Cb 0.31 -0.85 -0.02 0.00 -1.47 0.00 0.00 33.84 31.81 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 -4.48 4.29 0.80 1.34 1.43 -0.24 -5.00 118.68 116.82 3i2b s LEU 122 Ca -0.03 2.54 -0.14 0.00 -1.03 0.00 0.00 54.13 55.48 3i2b s LEU 122 Cb 0.01 -3.85 0.07 0.00 0.03 0.00 0.00 46.19 42.45 3i2b s LEU 122 CO 0.17 -0.66 1.15 -2.65 0.23 0.00 0.00 176.35 174.59 3i2b n PRO 123 N 0.36 0.20 -2.06 1.29 -0.02 -1.26 -4.89 135.00 128.62 3i2b n PRO 123 Ca 0.03 0.14 -0.41 0.00 -2.02 0.00 0.00 63.50 61.24 3i2b n PRO 123 Cb 0.44 -2.40 -0.02 0.00 -0.02 0.00 0.00 33.50 31.50 3i2b n PRO 123 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3i2b s VAL 124 N -2.10 2.70 0.00 -1.45 1.01 -1.26 -3.56 120.40 115.74 3i2b s VAL 124 Ca 0.73 0.63 0.00 0.00 0.00 0.00 0.00 61.98 63.34 3i2b s VAL 124 Cb -0.30 -3.40 0.00 0.00 0.00 0.00 0.00 36.38 32.68 3i2b s VAL 124 CO 0.51 0.12 0.00 0.61 0.00 0.00 0.00 175.10 176.35 3i2b n GLY 125 N 1.54 0.76 0.09 4.51 0.00 -1.26 -4.93 105.19 105.90 3i2b n GLY 125 Ca 0.04 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.93 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 -2.28 1.05 -1.84 1.61 0.31 -1.23 -4.77 118.33 111.18 3i2b n VAL 126 Ca 0.00 -0.40 -0.42 0.00 -0.01 0.00 0.00 64.34 63.51 3i2b n VAL 126 Cb 0.00 -1.14 -0.03 0.00 -0.91 0.00 0.00 33.84 31.76 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 -6.06 4.38 -0.09 7.52 2.96 -1.26 -0.70 118.68 125.43 3i2b s LEU 127 Ca -0.24 2.68 -0.01 0.00 -0.22 0.00 0.00 54.13 56.34 3i2b s LEU 127 Cb 0.06 -3.58 -0.05 0.00 0.50 0.00 0.00 46.19 43.12 3i2b s LEU 127 CO 0.42 -0.91 -0.09 0.00 -1.32 0.00 0.00 176.35 174.46 3i2b n TYR 128 N 4.69 0.00 -3.63 5.38 9.36 0.05 -4.80 117.16 128.20 3i2b n TYR 128 Ca 0.16 0.00 -0.15 0.00 3.32 0.00 0.00 57.90 61.23 3i2b n TYR 128 Cb 0.38 -0.33 -0.07 0.00 -0.63 0.00 0.00 39.34 38.68 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 -2.17 0.81 -0.13 2.98 2.20 -0.81 -4.64 119.74 117.97 3i2b s LYS 129 Ca -0.12 0.59 0.02 0.00 -0.36 0.00 0.00 55.97 56.10 3i2b s LYS 129 Cb 0.03 0.39 0.02 0.00 -1.51 0.00 0.00 37.83 36.76 3i2b s LYS 129 CO 0.19 -0.16 -0.17 0.08 -0.36 0.00 0.00 175.35 174.93 3i2b s VAL 130 N -0.26 1.69 -0.12 4.02 1.01 -0.52 -1.06 120.40 125.15 3i2b s VAL 130 Ca -0.04 -0.74 0.03 0.00 0.00 0.00 0.00 61.98 61.22 3i2b s VAL 130 Cb -0.03 -1.53 0.00 0.00 0.00 0.00 0.00 36.38 34.82 3i2b s VAL 130 CO 0.04 0.48 -0.21 -0.75 0.00 0.00 0.00 175.10 174.65 3i2b s LYS 131 N 1.05 3.09 -0.13 2.72 2.20 0.06 -1.35 119.74 127.38 3i2b s LYS 131 Ca -0.04 -0.84 0.03 0.00 -0.36 0.00 0.00 55.97 54.76 3i2b s LYS 131 Cb -0.15 -2.42 0.01 0.00 -1.51 0.00 0.00 37.83 33.76 3i2b s LYS 131 CO -0.04 0.09 -0.21 0.08 -0.36 0.00 0.00 175.35 174.91 3i2b s VAL 132 N 0.58 1.97 -0.39 4.02 1.01 -0.14 -0.36 120.40 127.10 3i2b s VAL 132 Ca -0.12 -0.93 -0.16 0.00 0.00 0.00 0.00 61.98 60.77 3i2b s VAL 132 Cb -0.17 -1.74 0.01 0.00 0.00 0.00 0.00 36.38 34.48 3i2b s VAL 132 CO 0.03 0.53 0.36 -0.31 0.00 0.00 0.00 175.10 175.71 3i2b s TYR 133 N 0.77 3.21 0.17 5.22 1.51 0.87 -1.13 117.35 127.95 3i2b s TYR 133 Ca -0.09 -0.35 -0.06 0.00 -1.01 0.00 0.00 57.07 55.56 3i2b s TYR 133 Cb -0.16 -2.70 0.03 0.00 -0.11 0.00 0.00 41.96 39.02 3i2b s TYR 133 CO -0.00 -0.57 1.46 1.49 -1.11 0.00 0.00 175.55 176.82 3i2b h GLU 134 N 8.62 0.68 -4.51 -0.62 4.81 -1.54 -1.84 114.58 120.16 3i2b h GLU 134 Ca -0.28 -0.43 -0.35 0.00 -0.13 0.00 0.00 59.36 58.17 3i2b h GLU 134 Cb 1.13 0.05 -0.11 0.00 0.63 0.00 0.00 28.75 30.45 3i2b h GLU 134 CO 0.73 1.05 -0.38 0.95 -0.73 0.00 0.00 179.01 180.64 3i2b s THR 135 N -4.03 0.00 0.54 0.32 -4.23 -1.21 -4.59 115.64 102.44 3i2b s THR 135 Ca -0.09 -1.82 0.25 0.00 -1.18 0.00 0.00 61.69 58.85 3i2b s THR 135 Cb 0.11 -2.54 0.38 0.00 1.34 0.00 0.00 72.50 71.78 3i2b s THR 135 CO 0.86 0.00 2.02 0.44 -0.54 0.00 0.00 174.62 177.40 3i2b h ASP 136 N 2.20 0.00 -0.01 3.99 3.32 -1.92 -3.08 116.42 120.91 3i2b h ASP 136 Ca -0.28 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.77 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 -0.28 0.59 -1.72 0.00 0.00 179.24 178.23 3i2b n ASN 137 N -4.28 1.53 -3.96 6.45 3.02 -1.26 -4.90 115.26 111.86 3i2b n ASN 137 Ca 0.07 -1.27 -0.30 0.00 -0.03 0.00 0.00 54.58 53.05 3i2b n ASN 137 Cb 0.51 0.44 -0.16 0.00 -0.61 0.00 0.00 39.78 39.97 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 -1.70 3.50 0.00 6.41 0.01 -1.16 -5.10 114.94 116.90 3i2b s ASN 138 Ca 0.12 -0.97 0.04 0.00 -0.71 0.00 0.00 52.86 51.34 3i2b s ASN 138 Cb 0.11 -1.18 -0.01 0.00 0.41 0.00 0.00 41.25 40.58 3i2b s ASN 138 CO 0.35 -0.18 -0.12 -0.63 -1.51 0.00 0.00 177.10 175.00 3i2b s ILE 139 N 1.42 0.94 -0.05 0.60 1.01 -1.26 -1.46 121.20 122.40 3i2b s ILE 139 Ca -0.03 -0.64 0.06 0.00 0.00 0.00 0.00 60.65 60.04 3i2b s ILE 139 Cb -0.17 -0.81 -0.01 0.00 0.01 0.00 0.00 42.46 41.48 3i2b s ILE 139 CO -0.07 0.17 -0.22 -0.69 0.00 0.00 0.00 174.94 174.13 3i2b s VAL 140 N -0.45 1.81 -0.10 2.92 1.01 -0.29 -4.99 120.40 120.30 3i2b s VAL 140 Ca 0.03 -0.94 0.03 0.00 0.00 0.00 0.00 61.98 61.11 3i2b s VAL 140 Cb -0.05 -1.53 -0.00 0.00 0.00 0.00 0.00 36.38 34.79 3i2b s VAL 140 CO 0.00 0.51 -0.23 -0.69 0.00 0.00 0.00 175.10 174.69 3i2b s VAL 141 N -0.15 2.18 -0.06 2.92 1.01 -1.26 -0.96 120.40 124.07 3i2b s VAL 141 Ca -0.02 -0.98 0.05 0.00 0.00 0.00 0.00 61.98 61.04 3i2b s VAL 141 Cb -0.12 -1.84 -0.00 0.00 0.00 0.00 0.00 36.38 34.41 3i2b s VAL 141 CO 0.02 0.56 -0.22 -0.47 0.00 0.00 0.00 175.10 174.99 3i2b s TYR 142 N 0.34 2.21 -0.08 5.22 5.04 -0.45 -5.01 117.35 124.62 3i2b s TYR 142 Ca -0.18 -0.72 0.11 0.00 -2.44 0.00 0.00 57.07 53.84 3i2b s TYR 142 Cb -0.18 -1.47 0.17 0.00 0.35 0.00 0.00 41.96 40.84 3i2b s TYR 142 CO 0.09 -0.25 1.07 1.63 -1.34 0.00 0.00 175.55 176.74 3i2b n LYS 143 N 3.18 1.46 -1.30 4.97 5.02 -1.26 -1.44 118.16 128.80 3i2b n LYS 143 Ca -0.18 -2.04 -0.10 0.00 -2.02 0.00 0.00 58.31 53.96 3i2b n LYS 143 Cb 0.52 -1.22 -0.04 0.00 -0.02 0.00 0.00 35.03 34.27 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 -0.98 1.15 0.45 0.72 0.00 -1.26 -4.89 105.19 100.38 3i2b n GLY 144 Ca 0.10 -0.46 0.14 0.00 0.00 0.00 0.00 46.02 45.80 3i2b n GLY 144 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50