#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kaq s LYS 3 N 0.00 4.31 -0.07 -1.46 1.02 -1.26 -3.29 119.74 118.99 3kaq s LYS 3 Ca 0.00 0.64 0.05 0.00 0.02 0.00 0.00 55.97 56.68 3kaq s LYS 3 Cb 0.00 -3.50 -0.01 0.00 -0.52 0.00 0.00 37.83 33.80 3kaq s LYS 3 CO 0.00 -0.04 -0.21 0.08 -0.92 0.00 0.00 175.35 174.26 3kaq s VAL 4 N 1.23 2.40 -0.14 3.17 1.01 0.71 -0.77 120.40 128.01 3kaq s VAL 4 Ca 0.30 -0.94 -0.06 0.00 0.00 0.00 0.00 61.98 61.28 3kaq s VAL 4 Cb -0.16 -1.91 -0.04 0.00 0.00 0.00 0.00 36.38 34.27 3kaq s VAL 4 CO 0.13 0.57 0.08 -0.22 0.00 0.00 0.00 175.10 175.65 3kaq s LEU 5 N -0.15 3.97 -0.29 3.92 2.96 -0.76 -0.72 118.68 127.61 3kaq s LEU 5 Ca -0.03 0.23 -0.01 0.00 -0.22 0.00 0.00 54.13 54.10 3kaq s LEU 5 Cb -0.14 -1.97 0.05 0.00 0.50 0.00 0.00 46.19 44.63 3kaq s LEU 5 CO 0.04 0.30 -0.02 -0.63 -1.32 0.00 0.00 176.35 174.72 3kaq s ILE 6 N -0.39 2.90 -0.23 6.68 1.01 0.66 -0.95 121.20 130.88 3kaq s ILE 6 Ca 0.10 -1.34 -0.06 0.00 0.00 0.00 0.00 60.65 59.35 3kaq s ILE 6 Cb -0.12 -2.63 -0.02 0.00 0.01 0.00 0.00 42.46 39.69 3kaq s ILE 6 CO 0.02 -0.04 0.03 -0.22 0.00 0.00 0.00 174.94 174.72 3kaq s LEU 7 N 1.25 3.28 0.07 2.97 0.20 -0.48 -0.61 118.68 125.36 3kaq s LEU 7 Ca -0.05 -0.24 0.02 0.00 0.69 0.00 0.00 54.13 54.55 3kaq s LEU 7 Cb -0.19 -1.86 -0.03 0.00 -0.43 0.00 0.00 46.19 43.68 3kaq s LEU 7 CO -0.02 -0.00 -0.07 0.72 -0.29 0.00 0.00 176.35 176.68 3kaq s PHE 8 N 1.41 0.81 -0.07 5.38 -0.71 -1.00 -1.17 117.98 122.62 3kaq s PHE 8 Ca 0.05 -0.72 0.03 0.00 -1.04 0.00 0.00 56.93 55.25 3kaq s PHE 8 Cb -0.15 -0.47 0.00 0.00 -1.21 0.00 0.00 43.02 41.20 3kaq s PHE 8 CO 0.02 -0.11 -0.17 0.20 -1.34 0.00 0.00 175.22 173.81 3kaq s GLY 9 N -2.39 0.98 -0.15 1.99 0.00 -0.64 -0.34 107.32 106.77 3kaq s GLY 9 Ca 0.02 -0.65 -0.07 0.00 0.00 0.00 0.00 44.72 44.02 3kaq s GLY 9 CO -0.02 -0.16 0.35 -0.45 0.00 0.00 0.00 173.10 172.81 3kaq s SER 10 N 0.36 -0.29 0.01 1.64 0.15 -1.26 -3.65 113.70 110.67 3kaq s SER 10 Ca -0.12 0.77 0.06 0.00 0.70 0.00 0.00 55.95 57.36 3kaq s SER 10 Cb -0.15 0.76 -0.24 0.00 -1.71 0.00 0.00 66.02 64.68 3kaq s SER 10 CO 0.05 -0.20 0.88 0.28 1.20 0.00 0.00 173.24 175.44 3kaq h SER 11 N 7.48 0.12 -0.03 5.45 0.02 -1.99 -3.40 113.55 121.20 3kaq h SER 11 Ca -0.31 -0.18 0.00 0.00 -0.84 0.00 0.00 61.79 60.46 3kaq h SER 11 Cb 1.15 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 63.66 3kaq h SER 11 CO 0.26 1.16 0.00 0.35 -1.14 0.00 0.00 176.83 177.46 3kaq n THR 12 N -3.26 0.93 -0.02 -2.27 -2.24 -1.26 -4.99 114.28 101.17 3kaq n THR 12 Ca -0.13 -0.97 0.00 0.00 -2.27 0.00 0.00 64.05 60.69 3kaq n THR 12 Cb 1.02 0.54 0.00 0.00 -2.10 0.00 0.00 70.33 69.78 3kaq n THR 12 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kaq n GLY 13 N -0.39 0.52 0.09 3.38 0.00 -1.26 -5.00 105.19 102.53 3kaq n GLY 13 Ca 0.01 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.91 3kaq n GLY 13 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 3kaq h ASN 14 N 0.00 0.18 0.68 1.61 2.35 -1.93 0.14 115.58 118.62 3kaq h ASN 14 Ca 0.00 -0.25 -0.14 0.00 -0.55 0.00 0.00 56.30 55.36 3kaq h ASN 14 Cb 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 38.32 38.30 3kaq h ASN 14 CO 0.00 0.39 -0.67 0.74 -1.65 0.00 0.00 177.43 176.23 3kaq h THR 15 N -0.03 1.48 -0.58 2.81 2.02 -1.86 -2.48 112.91 114.27 3kaq h THR 15 Ca 0.04 -2.32 0.00 0.00 0.77 0.00 0.00 66.41 64.90 3kaq h THR 15 Cb 0.28 2.25 -0.03 0.00 -1.74 0.00 0.00 68.15 68.92 3kaq h THR 15 CO 0.00 0.66 0.37 -0.08 0.37 0.00 0.00 175.52 176.85 3kaq h GLU 16 N 0.00 0.77 -0.02 6.66 4.81 -1.80 -1.03 114.58 123.96 3kaq h GLU 16 Ca -0.01 -0.05 -0.07 0.00 -0.13 0.00 0.00 59.36 59.10 3kaq h GLU 16 Cb 1.20 -0.17 -0.01 0.00 0.63 0.00 0.00 28.75 30.40 3kaq h GLU 16 CO 0.09 0.52 -0.31 0.66 -0.73 0.00 0.00 179.01 179.24 3kaq h SER 17 N 0.78 0.04 -0.21 1.04 4.64 -0.50 -0.75 113.55 118.60 3kaq h SER 17 Ca 0.21 -0.01 -0.15 0.00 -0.47 0.00 0.00 61.79 61.37 3kaq h SER 17 Cb -0.07 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.01 3kaq h SER 17 CO -0.04 0.35 -0.44 0.40 -0.87 0.00 0.00 176.83 176.23 3kaq h ILE 18 N 0.04 1.32 -0.50 0.95 2.04 -1.35 -1.54 117.51 118.46 3kaq h ILE 18 Ca 0.00 -1.66 -0.03 0.00 1.00 0.00 0.00 64.86 64.17 3kaq h ILE 18 Cb 0.57 1.84 -0.02 0.00 -0.74 0.00 0.00 36.82 38.47 3kaq h ILE 18 CO 0.04 0.52 0.19 0.00 0.00 0.00 0.00 178.15 178.90 3kaq h ALA 19 N 0.60 0.65 -0.60 1.87 0.00 -0.79 0.53 119.26 121.53 3kaq h ALA 19 Ca 0.00 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.74 3kaq h ALA 19 Cb 1.05 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.61 3kaq h ALA 19 CO 0.10 0.28 0.33 0.37 0.00 0.00 0.00 179.25 180.33 3kaq h GLN 20 N 0.67 0.83 -0.65 0.00 5.75 -1.15 -1.28 115.11 119.28 3kaq h GLN 20 Ca 0.17 -0.10 -0.09 0.00 -0.15 0.00 0.00 58.65 58.48 3kaq h GLN 20 Cb 0.22 -0.16 -0.02 0.00 1.07 0.00 0.00 27.48 28.58 3kaq h GLN 20 CO -0.01 0.63 0.06 -0.22 -2.65 0.00 0.00 178.83 176.64 3kaq h LYS 21 N 0.81 1.10 -0.79 1.69 1.63 -0.66 -2.03 116.57 118.33 3kaq h LYS 21 Ca 0.21 -0.32 -0.02 0.00 -0.85 0.00 0.00 60.65 59.67 3kaq h LYS 21 Cb 0.04 -0.12 -0.04 0.00 -0.60 0.00 0.00 32.23 31.52 3kaq h LYS 21 CO -0.03 1.03 0.41 -0.07 -3.45 0.00 0.00 179.45 177.34 3kaq h LEU 22 N 1.02 0.99 0.30 5.20 4.07 -0.80 -1.63 115.31 124.46 3kaq h LEU 22 Ca 0.19 -0.09 -0.01 0.00 0.08 0.00 0.00 57.88 58.04 3kaq h LEU 22 Cb 0.50 -0.25 0.00 0.00 1.08 0.00 0.00 40.66 41.99 3kaq h LEU 22 CO 0.02 0.81 -0.14 -0.08 -1.08 0.00 0.00 178.44 177.97 3kaq h GLU 23 N 1.11 -0.39 -0.35 1.13 4.22 -0.92 0.10 114.58 119.48 3kaq h GLU 23 Ca 0.28 0.03 0.08 0.00 0.08 0.00 0.00 59.36 59.82 3kaq h GLU 23 Cb 0.06 0.09 -0.08 0.00 0.50 0.00 0.00 28.75 29.32 3kaq h GLU 23 CO -0.04 -0.21 -0.23 1.49 -2.18 0.00 0.00 179.01 177.84 3kaq h GLU 24 N -0.47 -0.17 -0.20 1.92 4.81 -1.09 -0.21 114.58 119.17 3kaq h GLU 24 Ca -0.04 0.01 -0.14 0.00 -0.13 0.00 0.00 59.36 59.06 3kaq h GLU 24 Cb 0.35 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.76 3kaq h GLU 24 CO 0.07 -0.12 -0.48 -0.07 -0.73 0.00 0.00 179.01 177.68 3kaq h LEU 25 N -0.18 0.57 -0.25 1.64 3.38 -1.18 -1.78 115.31 117.51 3kaq h LEU 25 Ca 0.17 -0.28 -0.12 0.00 0.09 0.00 0.00 57.88 57.74 3kaq h LEU 25 Cb 0.45 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.04 3kaq h LEU 25 CO -0.46 0.96 -0.32 0.58 0.09 0.00 0.00 178.44 179.30 3kaq h VAL 26 N 0.42 1.31 -0.57 1.22 2.07 -0.58 -2.88 116.25 117.24 3kaq h VAL 26 Ca 0.02 -1.51 0.01 0.00 0.82 0.00 0.00 66.70 66.04 3kaq h VAL 26 Cb 0.99 1.69 -0.03 0.00 -1.52 0.00 0.00 31.29 32.43 3kaq h VAL 26 CO 0.09 0.48 0.38 0.00 0.02 0.00 0.00 177.57 178.53 3kaq h ALA 27 N 0.66 0.73 0.00 1.67 0.00 -1.01 -2.35 119.26 118.96 3kaq h ALA 27 Ca 0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 3kaq h ALA 27 Cb 0.90 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 3kaq h ALA 27 CO 0.08 0.16 -0.17 0.00 0.00 0.00 0.00 179.25 179.32 3kaq h ALA 28 N 1.21 1.52 0.00 0.00 0.00 -1.30 -0.01 119.26 120.69 3kaq h ALA 28 Ca 0.21 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.97 3kaq h ALA 28 Cb -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.68 3kaq h ALA 28 CO -0.05 0.21 0.00 0.41 0.00 0.00 0.00 179.25 179.82 3kaq n GLY 29 N -0.87 -0.54 0.42 0.00 0.00 -0.89 -4.83 105.19 98.47 3kaq n GLY 29 Ca -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.92 3kaq n GLY 29 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kaq n GLY 30 N 0.07 1.26 3.40 -0.02 0.00 -0.03 -5.10 105.19 104.78 3kaq n GLY 30 Ca 0.10 -0.19 -0.25 0.00 0.00 0.00 0.00 46.02 45.67 3kaq n GLY 30 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3kaq s HIS 31 N -2.14 2.16 -0.18 1.61 3.76 -1.15 -4.62 115.29 114.73 3kaq s HIS 31 Ca 0.00 -0.39 -0.27 0.00 -0.15 0.00 0.00 55.06 54.26 3kaq s HIS 31 Cb 0.00 -1.06 -0.01 0.00 1.11 0.00 0.00 32.58 32.62 3kaq s HIS 31 CO 0.00 0.46 0.90 -2.00 -0.85 0.00 0.00 174.74 173.26 3kaq s GLU 32 N -2.75 4.30 -0.05 1.40 2.12 -1.21 -4.46 118.70 118.05 3kaq s GLU 32 Ca 0.20 1.14 0.04 0.00 0.36 0.00 0.00 54.97 56.71 3kaq s GLU 32 Cb -0.07 -3.59 -0.00 0.00 0.26 0.00 0.00 34.13 30.73 3kaq s GLU 32 CO 0.09 -0.41 -0.16 0.08 -0.54 0.00 0.00 175.26 174.32 3kaq s VAL 33 N 2.43 1.34 -0.12 3.70 1.01 -1.26 -0.21 120.40 127.30 3kaq s VAL 33 Ca 0.41 -0.66 0.02 0.00 0.00 0.00 0.00 61.98 61.75 3kaq s VAL 33 Cb -0.16 -1.17 -0.01 0.00 0.00 0.00 0.00 36.38 35.04 3kaq s VAL 33 CO 0.11 0.39 -0.18 -0.89 0.00 0.00 0.00 175.10 174.53 3kaq s THR 34 N 0.15 2.57 -0.26 3.92 2.01 0.10 -4.96 115.64 119.17 3kaq s THR 34 Ca -0.06 -0.83 -0.12 0.00 0.31 0.00 0.00 61.69 60.99 3kaq s THR 34 Cb -0.12 -2.04 -0.05 0.00 0.01 0.00 0.00 72.50 70.30 3kaq s THR 34 CO 0.02 0.54 0.22 -0.22 -0.69 0.00 0.00 174.62 174.49 3kaq s LEU 35 N 0.36 4.06 -0.06 4.42 0.20 -1.26 -0.25 118.68 126.15 3kaq s LEU 35 Ca -0.15 0.10 0.01 0.00 0.69 0.00 0.00 54.13 54.78 3kaq s LEU 35 Cb -0.17 -2.18 0.02 0.00 -0.43 0.00 0.00 46.19 43.43 3kaq s LEU 35 CO 0.07 -0.04 -0.05 -0.22 -0.29 0.00 0.00 176.35 175.82 3kaq s LEU 36 N 1.58 1.20 0.10 -0.68 2.96 0.22 -4.97 118.68 119.10 3kaq s LEU 36 Ca 0.09 -0.16 -0.30 0.00 -0.22 0.00 0.00 54.13 53.54 3kaq s LEU 36 Cb -0.15 -0.54 -0.06 0.00 0.50 0.00 0.00 46.19 45.94 3kaq s LEU 36 CO 0.09 -0.08 1.03 0.21 -1.32 0.00 0.00 176.35 176.28 3kaq s ASN 37 N 1.19 7.36 0.53 3.68 3.84 -1.26 -2.38 114.94 127.90 3kaq s ASN 37 Ca -0.06 1.88 0.20 0.00 0.21 0.00 0.00 52.86 55.09 3kaq s ASN 37 Cb -0.14 -2.59 1.38 0.00 -0.55 0.00 0.00 41.25 39.35 3kaq s ASN 37 CO -0.02 -0.20 2.13 0.00 -2.79 0.00 0.00 177.10 176.23 3kaq h ALA 38 N 5.83 2.03 -0.64 1.71 0.00 -1.01 0.12 119.26 127.30 3kaq h ALA 38 Ca -0.43 -0.00 0.10 0.00 0.00 0.00 0.00 54.91 54.58 3kaq h ALA 38 Cb 1.21 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.97 3kaq h ALA 38 CO 0.74 -0.14 0.43 0.00 0.00 0.00 0.00 179.25 180.27 3kaq h ALA 39 N 1.94 2.01 -0.40 0.00 0.00 -1.81 -1.93 119.26 119.07 3kaq h ALA 39 Ca 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3kaq h ALA 39 Cb 0.22 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.92 3kaq h ALA 39 CO -0.00 -0.16 0.00 0.39 0.00 0.00 0.00 179.25 179.48 3kaq n GLU 40 N -4.47 3.73 -4.24 0.00 -0.58 0.02 -4.99 120.64 110.11 3kaq n GLU 40 Ca 0.11 -2.95 -0.24 0.00 -0.42 0.00 0.00 57.16 53.66 3kaq n GLU 40 Cb 0.39 -2.00 -0.07 0.00 -0.57 0.00 0.00 31.44 29.19 3kaq n GLU 40 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3kaq s ALA 41 N -2.71 3.25 -0.08 0.62 0.00 -0.73 -4.97 121.76 117.14 3kaq s ALA 41 Ca 0.47 -1.53 0.03 0.00 0.00 0.00 0.00 51.96 50.93 3kaq s ALA 41 Cb 0.36 -0.93 0.01 0.00 0.00 0.00 0.00 23.12 22.56 3kaq s ALA 41 CO 0.12 0.33 -0.16 -1.12 0.00 0.00 0.00 175.76 174.93 3kaq s SER 42 N -3.48 2.25 0.33 0.00 0.01 -1.26 -5.00 113.70 106.53 3kaq s SER 42 Ca 0.30 -0.39 0.13 0.00 1.31 0.00 0.00 55.95 57.30 3kaq s SER 42 Cb -0.08 -1.04 0.55 0.00 0.21 0.00 0.00 66.02 65.67 3kaq s SER 42 CO 0.20 0.08 1.71 0.00 0.41 0.00 0.00 173.24 175.65 3kaq h ALA 43 N 6.88 1.13 -2.23 1.44 0.00 -1.92 -3.40 119.26 121.17 3kaq h ALA 43 Ca -0.27 -0.45 -0.55 0.00 0.00 0.00 0.00 54.91 53.65 3kaq h ALA 43 Cb 1.21 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.91 3kaq h ALA 43 CO 0.47 0.61 1.14 0.16 0.00 0.00 0.00 179.25 181.64 3kaq s ASP 44 N -6.81 6.52 -1.45 0.00 1.47 -1.26 -2.19 116.67 112.94 3kaq s ASP 44 Ca -0.02 2.19 -0.09 0.00 1.18 0.00 0.00 52.55 55.81 3kaq s ASP 44 Cb 0.13 -2.53 0.05 0.00 -0.34 0.00 0.00 42.92 40.23 3kaq s ASP 44 CO 0.74 -1.06 0.76 0.59 0.68 0.00 0.00 175.17 176.88 3kaq n ASN 45 N 7.66 -5.16 -0.13 2.11 5.03 0.56 -4.91 115.26 120.41 3kaq n ASN 45 Ca 0.19 -0.48 -0.11 0.00 0.87 0.00 0.00 54.58 55.04 3kaq n ASN 45 Cb 0.43 -4.16 -0.02 0.00 -1.02 0.00 0.00 39.78 35.01 3kaq n ASN 45 CO 0.00 0.00 0.00 0.25 -1.83 0.00 0.00 177.26 175.68 3kaq h LEU 46 N -1.64 0.70 0.00 3.41 5.85 -1.09 -2.94 115.31 119.60 3kaq h LEU 46 Ca -0.52 -0.35 0.00 0.00 0.84 0.00 0.00 57.88 57.84 3kaq h LEU 46 Cb 1.35 -0.19 0.00 0.00 0.37 0.00 0.00 40.66 42.19 3kaq h LEU 46 CO 0.59 0.89 0.00 0.00 -0.34 0.00 0.00 178.44 179.58 3kaq n ALA 47 N -2.43 2.31 -1.85 1.25 0.00 0.03 -4.87 120.51 114.94 3kaq n ALA 47 Ca -0.02 -0.13 -0.42 0.00 0.00 0.00 0.00 53.44 52.87 3kaq n ALA 47 Cb 0.33 -1.39 -0.03 0.00 0.00 0.00 0.00 19.45 18.37 3kaq n ALA 47 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3kaq s ASP 48 N -2.25 6.55 0.00 0.00 -0.00 -1.11 -1.81 116.67 118.05 3kaq s ASP 48 Ca 0.30 2.55 0.00 0.00 -0.00 0.00 0.00 52.55 55.40 3kaq s ASP 48 Cb 0.16 -2.56 0.00 0.00 -0.00 0.00 0.00 42.92 40.52 3kaq s ASP 48 CO 0.31 -0.94 0.00 0.61 -0.00 0.00 0.00 175.17 175.15 3kaq n GLY 49 N 4.13 0.79 3.77 0.21 0.00 -1.26 -5.04 105.19 107.79 3kaq n GLY 49 Ca 0.17 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.87 3kaq n GLY 49 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3kaq s TYR 50 N -3.05 3.23 -0.14 1.61 2.02 -0.75 -4.77 117.35 115.50 3kaq s TYR 50 Ca 0.00 0.15 0.22 0.00 -0.37 0.00 0.00 57.07 57.07 3kaq s TYR 50 Cb 0.00 -1.69 -0.21 0.00 -0.40 0.00 0.00 41.96 39.66 3kaq s TYR 50 CO 0.00 0.53 0.69 -0.25 -1.57 0.00 0.00 175.55 174.95 3kaq n ASP 51 N 0.91 0.32 -3.74 2.29 9.92 0.05 -4.95 116.55 121.35 3kaq n ASP 51 Ca -0.11 0.07 -0.13 0.00 -0.53 0.00 0.00 54.79 54.09 3kaq n ASP 51 Cb 0.52 1.44 -0.10 0.00 -0.64 0.00 0.00 41.12 42.34 3kaq n ASP 51 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3kaq s ALA 52 N -3.45 -0.98 -0.14 2.24 0.00 -1.18 -2.68 121.76 115.56 3kaq s ALA 52 Ca -0.05 1.07 -0.00 0.00 0.00 0.00 0.00 51.96 52.98 3kaq s ALA 52 Cb 0.13 -0.59 0.03 0.00 0.00 0.00 0.00 23.12 22.69 3kaq s ALA 52 CO 0.87 -0.20 -0.06 0.08 0.00 0.00 0.00 175.76 176.45 3kaq s VAL 53 N 0.08 1.07 -0.33 0.00 1.01 -0.42 -1.83 120.40 119.98 3kaq s VAL 53 Ca -0.01 -0.48 -0.11 0.00 0.00 0.00 0.00 61.98 61.38 3kaq s VAL 53 Cb -0.03 -1.18 -0.01 0.00 0.00 0.00 0.00 36.38 35.16 3kaq s VAL 53 CO 0.01 0.23 0.20 -0.76 0.00 0.00 0.00 175.10 174.78 3kaq s LEU 54 N 1.67 4.37 0.08 3.92 1.43 -0.13 -2.51 118.68 127.50 3kaq s LEU 54 Ca 0.03 -0.54 0.07 0.00 -1.03 0.00 0.00 54.13 52.65 3kaq s LEU 54 Cb -0.14 -2.06 -0.04 0.00 0.03 0.00 0.00 46.19 43.98 3kaq s LEU 54 CO -0.08 -0.24 -0.11 -0.04 0.23 0.00 0.00 176.35 176.11 3kaq s MET 55 N 1.65 2.16 -0.19 1.70 -1.94 -0.24 -1.39 119.30 121.06 3kaq s MET 55 Ca 0.05 -0.98 -0.28 0.00 -1.71 0.00 0.00 55.69 52.77 3kaq s MET 55 Cb -0.17 -2.31 0.10 0.00 2.01 0.00 0.00 34.83 34.46 3kaq s MET 55 CO 0.08 0.53 0.89 0.20 -0.01 0.00 0.00 175.02 176.71 3kaq s GLY 56 N -1.95 -0.35 0.24 -0.03 0.00 -0.32 -1.70 107.32 103.21 3kaq s GLY 56 Ca 0.19 2.06 -0.22 0.00 0.00 0.00 0.00 44.72 46.76 3kaq s GLY 56 CO 0.11 1.37 0.69 0.00 0.00 0.00 0.00 173.10 175.28 3kaq s SER 58 N -2.86 6.32 0.12 0.00 1.04 -1.24 -4.31 113.70 112.77 3kaq s SER 58 Ca 0.08 1.08 0.07 0.00 0.48 0.00 0.00 55.95 57.67 3kaq s SER 58 Cb -0.04 -2.31 -0.04 0.00 0.10 0.00 0.00 66.02 63.72 3kaq s SER 58 CO 0.01 -0.60 -0.10 0.00 0.98 0.00 0.00 173.24 173.54 3kaq s ALA 59 N -2.74 2.96 -0.01 5.32 0.00 -1.26 -1.60 121.76 124.42 3kaq s ALA 59 Ca 0.50 -1.30 0.02 0.00 0.00 0.00 0.00 51.96 51.18 3kaq s ALA 59 Cb -0.10 -0.86 0.02 0.00 0.00 0.00 0.00 23.12 22.18 3kaq s ALA 59 CO 0.43 0.60 0.81 0.91 0.00 0.00 0.00 175.76 178.51 3kaq n TRP 60 N 0.53 0.00 -3.87 0.00 7.02 0.26 -4.91 117.44 116.47 3kaq n TRP 60 Ca -0.13 -0.12 -0.23 0.00 -1.02 0.00 0.00 57.50 56.01 3kaq n TRP 60 Cb 0.53 -0.04 -0.05 0.00 -2.42 0.00 0.00 31.31 29.33 3kaq n TRP 60 CO 0.00 0.00 0.00 0.20 -2.02 0.00 0.00 177.69 175.87 3kaq s GLY 61 N -0.74 2.19 0.00 6.99 0.00 -1.24 -4.85 107.32 109.67 3kaq s GLY 61 Ca 0.03 -1.97 0.00 0.00 0.00 0.00 0.00 44.72 42.78 3kaq s GLY 61 CO 0.00 -1.79 0.00 1.03 0.00 0.00 0.00 173.10 172.34 3kaq n MET 62 N -1.37 0.00 0.23 2.90 2.81 -1.26 -4.77 117.12 115.66 3kaq n MET 62 Ca 0.01 0.00 0.10 0.00 -1.81 0.00 0.00 57.70 56.00 3kaq n MET 62 Cb 0.63 0.00 0.56 0.00 -0.71 0.00 0.00 33.22 33.70 3kaq n MET 62 CO 0.00 0.00 0.00 0.93 1.51 0.00 0.00 175.97 178.41 3kaq h GLU 63 N 0.00 0.00 -6.39 0.03 3.07 -1.99 -3.41 114.58 105.89 3kaq h GLU 63 Ca 0.00 0.00 -0.61 0.00 -0.50 0.00 0.00 59.36 58.25 3kaq h GLU 63 Cb 0.00 0.00 -0.13 0.00 -0.84 0.00 0.00 28.75 27.78 3kaq h GLU 63 CO 0.00 0.20 -0.70 -0.51 -1.40 0.00 0.00 179.01 176.60 3kaq s ASP 64 N -6.23 4.36 -0.05 1.42 1.11 -1.26 -5.00 116.67 111.02 3kaq s ASP 64 Ca -0.01 -0.57 -0.26 0.00 0.18 0.00 0.00 52.55 51.90 3kaq s ASP 64 Cb 0.12 -0.77 -0.03 0.00 1.07 0.00 0.00 42.92 43.30 3kaq s ASP 64 CO 0.62 0.09 0.80 -0.22 1.18 0.00 0.00 175.17 177.64 3kaq s LEU 65 N -2.97 4.32 -0.06 1.23 2.96 -1.26 -4.08 118.68 118.82 3kaq s LEU 65 Ca 0.26 1.34 -0.01 0.00 -0.22 0.00 0.00 54.13 55.50 3kaq s LEU 65 Cb -0.08 -3.25 0.03 0.00 0.50 0.00 0.00 46.19 43.38 3kaq s LEU 65 CO 0.16 -0.19 0.01 -0.70 -1.32 0.00 0.00 176.35 174.32 3kaq s GLU 66 N 0.98 0.47 0.60 1.98 2.12 -1.26 -4.89 118.70 118.70 3kaq s GLU 66 Ca 0.42 0.15 -0.11 0.00 0.36 0.00 0.00 54.97 55.79 3kaq s GLU 66 Cb -0.19 -0.85 -0.04 0.00 0.26 0.00 0.00 34.13 33.31 3kaq s GLU 66 CO 0.21 -0.29 1.00 -0.51 -0.54 0.00 0.00 175.26 175.13 3kaq s LEU 67 N 1.90 3.31 0.23 2.70 2.01 -1.26 0.90 118.68 128.46 3kaq s LEU 67 Ca 0.03 1.39 -0.31 0.00 0.01 0.00 0.00 54.13 55.25 3kaq s LEU 67 Cb -0.12 -4.42 -0.14 0.00 0.01 0.00 0.00 46.19 41.52 3kaq s LEU 67 CO -0.04 -0.81 1.40 1.67 1.01 0.00 0.00 176.35 179.57 3kaq n GLN 68 N -2.58 1.98 -0.32 1.70 0.00 -0.63 -4.62 117.38 112.91 3kaq n GLN 68 Ca 0.06 0.70 0.08 0.00 -0.00 0.00 0.00 57.00 57.84 3kaq n GLN 68 Cb 0.54 -2.36 0.19 0.00 0.00 0.00 0.00 30.24 28.61 3kaq n GLN 68 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.06 176.62 3kaq h ASP 69 N 4.23 -0.63 0.54 1.69 3.45 -1.94 0.28 116.42 124.05 3kaq h ASP 69 Ca -0.45 0.26 -0.20 0.00 0.43 0.00 0.00 57.03 57.08 3kaq h ASP 69 Cb 1.28 0.50 -0.01 0.00 -0.56 0.00 0.00 39.33 40.54 3kaq h ASP 69 CO 0.76 -0.30 -0.87 0.44 -1.57 0.00 0.00 179.24 177.70 3kaq h ASP 70 N 0.02 0.29 0.79 6.45 3.32 -1.94 -3.31 116.42 122.04 3kaq h ASP 70 Ca 0.49 -0.23 -0.24 0.00 0.02 0.00 0.00 57.03 57.07 3kaq h ASP 70 Cb 0.88 -0.09 -0.03 0.00 0.22 0.00 0.00 39.33 40.31 3kaq h ASP 70 CO -0.89 1.03 -1.27 0.15 -1.72 0.00 0.00 179.24 176.54 3kaq h PHE 71 N 0.13 0.04 -0.61 4.55 3.04 -1.37 -3.41 116.94 119.31 3kaq h PHE 71 Ca -0.05 -0.03 0.13 0.00 3.98 0.00 0.00 57.97 62.00 3kaq h PHE 71 Cb 1.49 -0.00 -0.11 0.00 2.56 0.00 0.00 35.95 39.89 3kaq h PHE 71 CO 0.03 1.03 -0.05 0.00 -2.02 0.00 0.00 178.31 177.30 3kaq h ALA 72 N 0.95 0.53 -0.73 2.41 0.00 -1.12 -1.21 119.26 120.10 3kaq h ALA 72 Ca -0.12 0.21 0.06 0.00 0.00 0.00 0.00 54.91 55.06 3kaq h ALA 72 Cb 1.87 0.38 -0.05 0.00 0.00 0.00 0.00 17.79 19.99 3kaq h ALA 72 CO 0.12 -0.41 0.48 -1.00 0.00 0.00 0.00 179.25 178.44 3kaq h PRO 73 N 0.07 0.74 -0.35 0.00 0.13 -1.78 -1.74 132.00 129.07 3kaq h PRO 73 Ca 0.31 -0.04 -0.15 0.00 -0.87 0.00 0.00 66.00 65.25 3kaq h PRO 73 Cb 0.50 -0.17 -0.01 0.00 0.13 0.00 0.00 31.00 31.45 3kaq h PRO 73 CO -0.56 0.49 -0.37 -0.07 -0.23 0.00 0.00 178.00 177.26 3kaq h LEU 74 N 0.77 0.88 -0.07 1.56 4.07 -1.51 -1.45 115.31 119.55 3kaq h LEU 74 Ca 0.31 -0.39 0.02 0.00 0.08 0.00 0.00 57.88 57.91 3kaq h LEU 74 Cb 0.25 -0.25 -0.02 0.00 1.08 0.00 0.00 40.66 41.72 3kaq h LEU 74 CO -0.10 1.15 -0.07 0.15 -1.08 0.00 0.00 178.44 178.48 3kaq h PHE 75 N 0.68 -0.17 -0.75 1.13 3.04 -0.87 -2.47 116.94 117.53 3kaq h PHE 75 Ca 0.06 0.01 0.08 0.00 3.98 0.00 0.00 57.97 62.11 3kaq h PHE 75 Cb 0.93 0.09 -0.07 0.00 2.56 0.00 0.00 35.95 39.46 3kaq h PHE 75 CO 0.05 -0.11 0.41 -0.44 -2.02 0.00 0.00 178.31 176.20 3kaq h ASP 76 N -0.09 0.58 -0.73 0.41 3.45 -1.14 -2.63 116.42 116.27 3kaq h ASP 76 Ca 0.05 0.05 -0.40 0.00 0.43 0.00 0.00 57.03 57.16 3kaq h ASP 76 Cb 0.17 -0.06 -0.22 0.00 -0.56 0.00 0.00 39.33 38.65 3kaq h ASP 76 CO -0.12 0.34 0.52 -0.62 -1.57 0.00 0.00 179.24 177.78 3kaq n GLU 77 N -4.79 1.98 0.24 3.56 1.02 -0.56 -4.54 120.64 117.55 3kaq n GLU 77 Ca 0.11 -2.23 0.11 0.00 -0.02 0.00 0.00 57.16 55.14 3kaq n GLU 77 Cb 0.25 -1.87 0.61 0.00 -0.02 0.00 0.00 31.44 30.40 3kaq n GLU 77 CO 0.00 0.00 0.00 1.98 1.18 0.00 0.00 177.13 180.29 3kaq h MET 78 N 0.96 0.00 0.00 3.49 4.05 -1.07 -0.67 114.93 121.69 3kaq h MET 78 Ca 0.46 0.00 -0.02 0.00 -0.28 0.00 0.00 59.70 59.86 3kaq h MET 78 Cb 2.02 0.00 -0.00 0.00 -0.80 0.00 0.00 31.60 32.82 3kaq h MET 78 CO 0.89 0.17 -0.08 1.49 0.23 0.00 0.00 176.91 179.61 3kaq h GLU 79 N 0.00 0.00 0.00 0.39 4.81 -1.86 -2.81 114.58 115.11 3kaq h GLU 79 Ca -0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 3kaq h GLU 79 Cb 0.52 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.90 3kaq h GLU 79 CO 0.02 0.08 -0.35 -0.91 -0.73 0.00 0.00 179.01 177.12 3kaq h ASN 80 N 0.00 0.00 0.88 1.04 4.21 -1.41 -3.38 115.58 116.92 3kaq h ASN 80 Ca -0.00 -0.11 -0.07 0.00 1.21 0.00 0.00 56.30 57.33 3kaq h ASN 80 Cb 0.22 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.41 3kaq h ASN 80 CO 0.01 0.06 -0.33 0.24 -1.29 0.00 0.00 177.43 176.12 3kaq h MET 81 N 0.00 0.00 -1.52 0.81 2.86 -1.41 0.16 114.93 115.82 3kaq h MET 81 Ca 0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 3kaq h MET 81 Cb 0.76 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.42 3kaq h MET 81 CO 0.00 0.33 0.00 0.41 1.06 0.00 0.00 176.91 178.71 3kaq n GLY 82 N 0.21 0.55 0.06 8.32 0.00 -1.26 -0.79 105.19 112.28 3kaq n GLY 82 Ca -0.00 -0.44 0.12 0.00 0.00 0.00 0.00 46.02 45.71 3kaq n GLY 82 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3kaq n LEU 83 N -0.76 0.67 -4.67 0.99 7.99 -1.26 -4.61 117.00 115.35 3kaq n LEU 83 Ca 0.00 0.29 -0.47 0.00 -0.01 0.00 0.00 56.01 55.82 3kaq n LEU 83 Cb 0.42 -0.23 -0.04 0.00 -0.11 0.00 0.00 43.42 43.46 3kaq n LEU 83 CO 0.00 -0.06 1.24 1.17 -1.51 0.00 0.00 177.39 178.23 3kaq n LYS 84 N -2.06 2.09 -1.05 3.23 4.81 -1.25 -0.18 118.16 123.75 3kaq n LYS 84 Ca 0.04 0.76 -0.02 0.00 -0.87 0.00 0.00 58.31 58.22 3kaq n LYS 84 Cb 0.42 -2.54 -0.01 0.00 0.02 0.00 0.00 35.03 32.93 3kaq n LYS 84 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3kaq n GLY 85 N 3.57 0.37 3.91 3.14 0.00 0.74 -4.89 105.19 112.03 3kaq n GLY 85 Ca 0.18 -0.06 -0.28 0.00 0.00 0.00 0.00 46.02 45.86 3kaq n GLY 85 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kaq s LYS 86 N -1.45 3.59 0.11 1.61 3.01 0.75 -4.77 119.74 122.58 3kaq s LYS 86 Ca 0.00 -0.10 -0.19 0.00 -1.01 0.00 0.00 55.97 54.67 3kaq s LYS 86 Cb 0.00 -2.68 -0.07 0.00 -1.01 0.00 0.00 37.83 34.07 3kaq s LYS 86 CO 0.00 0.23 0.59 0.15 0.51 0.00 0.00 175.35 176.83 3kaq s LYS 87 N -3.66 4.20 -0.01 1.68 1.02 -1.09 0.03 119.74 121.90 3kaq s LYS 87 Ca 0.42 0.74 -0.06 0.00 0.02 0.00 0.00 55.97 57.10 3kaq s LYS 87 Cb -0.11 -3.16 0.00 0.00 -0.52 0.00 0.00 37.83 34.05 3kaq s LYS 87 CO 0.31 0.59 0.12 -1.17 -0.92 0.00 0.00 175.35 174.28 3kaq s LEU 88 N -1.33 1.60 0.03 3.17 0.20 -0.25 -1.30 118.68 120.81 3kaq s LEU 88 Ca 0.32 -0.10 -0.03 0.00 0.69 0.00 0.00 54.13 55.01 3kaq s LEU 88 Cb -0.19 0.56 -0.02 0.00 -0.43 0.00 0.00 46.19 46.12 3kaq s LEU 88 CO 0.20 -0.27 0.03 0.00 -0.29 0.00 0.00 176.35 176.01 3kaq s ALA 89 N -0.99 0.07 0.17 5.97 0.00 -1.05 -1.42 121.76 124.51 3kaq s ALA 89 Ca -0.11 -0.62 0.10 0.00 0.00 0.00 0.00 51.96 51.32 3kaq s ALA 89 Cb -0.06 0.19 -0.04 0.00 0.00 0.00 0.00 23.12 23.21 3kaq s ALA 89 CO 0.01 -0.25 -0.16 0.00 0.00 0.00 0.00 175.76 175.36 3kaq s ALA 90 N -2.20 2.76 0.12 0.00 0.00 -1.26 -1.08 121.76 120.11 3kaq s ALA 90 Ca -0.09 -1.48 -0.07 0.00 0.00 0.00 0.00 51.96 50.32 3kaq s ALA 90 Cb -0.04 -0.60 -0.01 0.00 0.00 0.00 0.00 23.12 22.46 3kaq s ALA 90 CO -0.03 0.49 0.19 -0.59 0.00 0.00 0.00 175.76 175.82 3kaq s PHE 91 N -1.54 0.40 -0.14 0.00 -0.12 -0.69 -1.16 117.98 114.73 3kaq s PHE 91 Ca 0.22 -0.80 -0.30 0.00 -0.05 0.00 0.00 56.93 55.99 3kaq s PHE 91 Cb -0.09 -0.15 0.12 0.00 -0.63 0.00 0.00 43.02 42.27 3kaq s PHE 91 CO 0.12 -0.60 0.96 0.00 -0.05 0.00 0.00 175.22 175.65 3kaq s ALA 92 N -3.94 -1.91 0.00 1.99 0.00 -0.61 -2.89 121.76 114.41 3kaq s ALA 92 Ca 0.13 1.52 -0.01 0.00 0.00 0.00 0.00 51.96 53.61 3kaq s ALA 92 Cb 0.05 -0.56 -0.04 0.00 0.00 0.00 0.00 23.12 22.57 3kaq s ALA 92 CO -0.04 -0.35 0.10 0.45 0.00 0.00 0.00 175.76 175.93 3kaq s SER 93 N -1.23 5.81 0.00 0.00 0.15 -1.26 -1.97 113.70 115.19 3kaq s SER 93 Ca -0.02 0.17 0.00 0.00 0.70 0.00 0.00 55.95 56.80 3kaq s SER 93 Cb -0.00 -1.69 0.00 0.00 -1.71 0.00 0.00 66.02 62.61 3kaq s SER 93 CO 0.02 0.26 0.00 0.61 1.20 0.00 0.00 173.24 175.33 3kaq n GLY 94 N 1.07 3.08 3.03 9.45 0.00 0.49 -4.43 105.19 117.87 3kaq n GLY 94 Ca -0.12 -1.19 -0.13 0.00 0.00 0.00 0.00 46.02 44.58 3kaq n GLY 94 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3kaq s ASP 95 N -0.24 -0.03 0.29 1.61 3.68 -1.26 -2.90 116.67 117.82 3kaq s ASP 95 Ca 0.00 0.53 0.25 0.00 2.13 0.00 0.00 52.55 55.46 3kaq s ASP 95 Cb 0.00 0.48 0.97 0.00 -1.45 0.00 0.00 42.92 42.93 3kaq s ASP 95 CO 0.00 -0.19 1.76 0.24 0.13 0.00 0.00 175.17 177.11 3kaq h MET 96 N 7.58 0.00 0.00 4.34 2.86 -1.98 -2.59 114.93 125.13 3kaq h MET 96 Ca -0.32 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.32 3kaq h MET 96 Cb 1.14 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.80 3kaq h MET 96 CO 0.29 0.00 -0.01 0.93 1.06 0.00 0.00 176.91 179.18 3kaq h GLU 97 N 0.00 0.00 -6.10 1.72 4.39 -2.04 -3.44 114.58 109.12 3kaq h GLU 97 Ca 0.00 0.00 -0.64 0.00 0.34 0.00 0.00 59.36 59.06 3kaq h GLU 97 Cb 0.48 0.00 -0.09 0.00 -0.10 0.00 0.00 28.75 29.05 3kaq h GLU 97 CO 0.00 0.01 -0.58 0.71 -1.16 0.00 0.00 179.01 177.99 3kaq s TYR 98 N -4.27 3.25 0.93 4.33 2.02 -0.98 -5.10 117.35 117.53 3kaq s TYR 98 Ca -0.04 0.14 -0.11 0.00 -0.37 0.00 0.00 57.07 56.68 3kaq s TYR 98 Cb 0.13 -1.67 0.15 0.00 -0.40 0.00 0.00 41.96 40.17 3kaq s TYR 98 CO 0.48 0.54 1.10 -1.21 -1.57 0.00 0.00 175.55 174.88 3kaq s GLU 99 N -2.17 0.99 -1.46 -0.62 2.02 -1.26 -3.58 118.70 112.62 3kaq s GLU 99 Ca 0.28 1.12 -0.08 0.00 0.02 0.00 0.00 54.97 56.31 3kaq s GLU 99 Cb -0.12 -1.75 0.05 0.00 0.10 0.00 0.00 34.13 32.41 3kaq s GLU 99 CO 0.20 -2.51 0.83 0.72 0.02 0.00 0.00 175.26 174.51 3kaq n HIS 100 N -4.11 -2.08 -1.60 1.61 8.25 -1.26 -4.86 115.22 111.16 3kaq n HIS 100 Ca 0.08 0.86 -0.50 0.00 -0.26 0.00 0.00 57.72 57.90 3kaq n HIS 100 Cb 0.54 -4.04 -0.06 0.00 1.12 0.00 0.00 29.99 27.55 3kaq n HIS 100 CO 0.00 0.00 0.00 0.98 0.64 0.00 0.00 176.34 177.96 3kaq n TYR 101 N -4.51 2.01 -4.09 4.41 9.36 -1.23 -1.05 117.16 122.07 3kaq n TYR 101 Ca -0.10 0.17 -0.31 0.00 3.32 0.00 0.00 57.90 60.98 3kaq n TYR 101 Cb 0.59 -2.59 -0.02 0.00 -0.63 0.00 0.00 39.34 36.69 3kaq n TYR 101 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 3kaq h GLY 103 N -1.70 0.00 1.15 0.00 0.00 -1.45 -2.66 103.07 98.41 3kaq h GLY 103 Ca -0.61 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 46.68 3kaq h GLY 103 CO 0.70 0.00 0.29 0.00 0.00 0.00 0.00 176.54 177.53 3kaq h ALA 104 N 1.82 1.14 0.33 3.60 0.00 -1.85 -3.20 119.26 121.10 3kaq h ALA 104 Ca 0.08 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 3kaq h ALA 104 Cb 0.42 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 3kaq h ALA 104 CO -0.00 0.62 -0.41 0.28 0.00 0.00 0.00 179.25 179.74 3kaq h VAL 105 N 1.05 0.00 0.00 0.00 2.07 -1.76 -0.15 116.25 117.47 3kaq h VAL 105 Ca 0.24 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.73 3kaq h VAL 105 Cb 0.20 0.00 -0.00 0.00 -1.52 0.00 0.00 31.29 29.97 3kaq h VAL 105 CO -0.02 0.00 -0.16 1.55 0.02 0.00 0.00 177.57 178.96 3kaq h PRO 106 N -0.76 0.00 -0.38 1.57 0.13 -1.77 -0.65 132.00 130.13 3kaq h PRO 106 Ca -0.04 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 65.00 3kaq h PRO 106 Cb 0.68 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.80 3kaq h PRO 106 CO -0.09 0.16 -0.10 0.00 -0.23 0.00 0.00 178.00 177.74 3kaq h ALA 107 N 1.84 0.53 0.09 -0.56 0.00 -1.46 0.11 119.26 119.81 3kaq h ALA 107 Ca -0.00 -0.32 -0.00 0.00 0.00 0.00 0.00 54.91 54.59 3kaq h ALA 107 Cb 0.28 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.94 3kaq h ALA 107 CO 0.02 0.40 -0.04 0.82 0.00 0.00 0.00 179.25 180.45 3kaq h ILE 108 N 0.55 1.17 -0.68 0.00 2.04 -0.52 -1.62 117.51 118.44 3kaq h ILE 108 Ca 0.10 -1.10 0.13 0.00 1.00 0.00 0.00 64.86 64.98 3kaq h ILE 108 Cb 0.63 1.85 -0.09 0.00 -0.74 0.00 0.00 36.82 38.47 3kaq h ILE 108 CO 0.04 0.26 0.22 -0.33 0.00 0.00 0.00 178.15 178.34 3kaq h GLU 109 N -0.64 0.35 -0.06 2.37 5.08 -1.10 0.28 114.58 120.86 3kaq h GLU 109 Ca -0.01 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.32 3kaq h GLU 109 Cb 0.52 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.69 3kaq h GLU 109 CO 0.02 0.23 0.02 1.49 -1.00 0.00 0.00 179.01 179.77 3kaq h GLU 110 N 0.36 0.10 -0.23 2.33 4.81 -0.76 -1.03 114.58 120.16 3kaq h GLU 110 Ca 0.37 -0.02 -0.12 0.00 -0.13 0.00 0.00 59.36 59.45 3kaq h GLU 110 Cb 0.55 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.90 3kaq h GLU 110 CO -0.40 0.27 -0.37 -0.22 -0.73 0.00 0.00 179.01 177.56 3kaq h LYS 111 N -0.10 0.51 -0.00 1.92 3.64 -0.72 -2.24 116.57 119.57 3kaq h LYS 111 Ca 0.02 -0.24 -0.19 0.00 -1.27 0.00 0.00 60.65 58.96 3kaq h LYS 111 Cb 0.22 -0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.02 3kaq h LYS 111 CO -0.00 0.80 -0.86 0.00 -2.27 0.00 0.00 179.45 177.12 3kaq h ALA 112 N 1.18 0.53 -0.06 5.00 0.00 -0.36 -2.15 119.26 123.40 3kaq h ALA 112 Ca 0.04 -0.72 -0.00 0.00 0.00 0.00 0.00 54.91 54.24 3kaq h ALA 112 Cb 0.84 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.55 3kaq h ALA 112 CO 0.07 0.91 0.04 -0.09 0.00 0.00 0.00 179.25 180.18 3kaq h ARG 113 N 0.11 0.09 0.00 0.00 2.43 -1.09 -1.27 114.38 114.64 3kaq h ARG 113 Ca -0.04 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.11 3kaq h ARG 113 Cb 1.49 -0.02 -0.00 0.00 -0.42 0.00 0.00 29.97 31.02 3kaq h ARG 113 CO 0.13 0.12 -0.03 0.78 -1.51 0.00 0.00 179.97 179.46 3kaq h GLY 114 N 0.03 0.00 -1.05 2.80 0.00 -1.20 -1.61 103.07 102.04 3kaq h GLY 114 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.35 3kaq h GLY 114 CO -0.00 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.58 3kaq n LEU 115 N -4.27 1.73 0.00 3.11 4.77 -0.78 -4.91 117.00 116.65 3kaq n LEU 115 Ca -0.03 -0.81 0.00 0.00 -0.03 0.00 0.00 56.01 55.14 3kaq n LEU 115 Cb 0.11 -0.18 0.00 0.00 -2.33 0.00 0.00 43.42 41.02 3kaq n LEU 115 CO 0.32 0.41 0.00 0.61 -1.33 0.00 0.00 177.39 177.40 3kaq n GLY 116 N 1.07 0.75 3.82 -0.72 0.00 -0.60 -3.91 105.19 105.61 3kaq n GLY 116 Ca 0.13 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.83 3kaq n GLY 116 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kaq s ALA 117 N -2.38 2.88 -0.44 4.61 0.00 -0.55 -0.19 121.76 125.69 3kaq s ALA 117 Ca 0.00 0.25 -0.13 0.00 0.00 0.00 0.00 51.96 52.08 3kaq s ALA 117 Cb 0.00 -3.17 0.07 0.00 0.00 0.00 0.00 23.12 20.01 3kaq s ALA 117 CO 0.00 -0.64 0.33 -2.00 0.00 0.00 0.00 175.76 173.45 3kaq s GLU 118 N -4.26 2.85 -0.26 0.00 2.12 0.10 -4.34 118.70 114.91 3kaq s GLU 118 Ca 0.61 -1.33 -0.24 0.00 0.36 0.00 0.00 54.97 54.36 3kaq s GLU 118 Cb -0.13 -3.97 -0.00 0.00 0.26 0.00 0.00 34.13 30.28 3kaq s GLU 118 CO 0.38 -0.95 0.82 0.14 -0.54 0.00 0.00 175.26 175.11 3kaq s VAL 119 N 1.57 4.82 -0.53 3.70 -7.23 -1.26 -1.09 120.40 120.38 3kaq s VAL 119 Ca 0.04 1.48 0.24 0.00 -1.81 0.00 0.00 61.98 61.93 3kaq s VAL 119 Cb -0.23 -4.13 0.23 0.00 0.56 0.00 0.00 36.38 32.81 3kaq s VAL 119 CO 0.05 -0.12 1.54 0.16 -0.31 0.00 0.00 175.10 176.42 3kaq h ILE 120 N 5.48 0.00 -2.85 -0.62 3.07 -1.62 -3.47 117.51 117.50 3kaq h ILE 120 Ca -0.23 -0.76 0.07 0.00 1.55 0.00 0.00 64.86 65.48 3kaq h ILE 120 Cb 1.09 1.63 -0.04 0.00 -0.27 0.00 0.00 36.82 39.24 3kaq h ILE 120 CO 0.88 0.00 0.32 0.00 -1.05 0.00 0.00 178.15 178.30 3kaq s GLU 122 N -3.13 4.48 0.74 0.00 4.04 -1.26 -4.73 118.70 118.84 3kaq s GLU 122 Ca 0.14 1.80 -0.15 0.00 0.04 0.00 0.00 54.97 56.79 3kaq s GLU 122 Cb -0.05 -3.30 0.04 0.00 0.02 0.00 0.00 34.13 30.84 3kaq s GLU 122 CO 0.08 -0.14 1.22 0.41 -1.84 0.00 0.00 175.26 174.98 3kaq n GLY 123 N 2.67 0.19 3.74 -3.83 0.00 -1.26 -4.91 105.19 101.79 3kaq n GLY 123 Ca 0.06 -0.34 -0.40 0.00 0.00 0.00 0.00 46.02 45.35 3kaq n GLY 123 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3kaq s LEU 124 N -4.91 4.43 -0.13 0.99 2.96 -0.31 -4.94 118.68 116.77 3kaq s LEU 124 Ca 0.77 1.37 0.00 0.00 -0.22 0.00 0.00 54.13 56.06 3kaq s LEU 124 Cb -0.33 -3.17 0.02 0.00 0.50 0.00 0.00 46.19 43.21 3kaq s LEU 124 CO 0.46 0.01 -0.12 -0.54 -1.32 0.00 0.00 176.35 174.84 3kaq s LYS 125 N 0.05 1.97 0.05 1.98 1.02 -1.26 -1.57 119.74 121.98 3kaq s LYS 125 Ca 0.37 -0.44 0.02 0.00 0.02 0.00 0.00 55.97 55.95 3kaq s LYS 125 Cb -0.20 -1.85 -0.03 0.00 -0.52 0.00 0.00 37.83 35.24 3kaq s LYS 125 CO 0.21 -0.21 -0.08 0.42 -0.92 0.00 0.00 175.35 174.78 3kaq s ILE 126 N 1.46 0.54 -0.22 2.17 1.01 -0.83 -5.01 121.20 120.32 3kaq s ILE 126 Ca 0.03 -1.16 -0.20 0.00 0.00 0.00 0.00 60.65 59.32 3kaq s ILE 126 Cb -0.13 -0.70 -0.03 0.00 0.01 0.00 0.00 42.46 41.61 3kaq s ILE 126 CO -0.08 -0.43 0.58 -1.61 0.00 0.00 0.00 174.94 173.40 3kaq s GLU 127 N -1.79 4.16 2.34 2.79 2.02 -1.26 -0.38 118.70 126.57 3kaq s GLU 127 Ca -0.08 0.49 0.00 0.00 0.02 0.00 0.00 54.97 55.40 3kaq s GLU 127 Cb -0.09 -3.60 0.00 0.00 0.10 0.00 0.00 34.13 30.54 3kaq s GLU 127 CO -0.00 -0.28 0.00 0.41 0.02 0.00 0.00 175.26 175.41 3kaq n GLY 128 N 4.01 -0.39 2.78 -1.39 0.00 -1.14 -4.76 105.19 104.30 3kaq n GLY 128 Ca -0.03 -1.27 -0.14 0.00 0.00 0.00 0.00 46.02 44.58 3kaq n GLY 128 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3kaq n ASP 129 N 0.76 1.45 -0.08 1.61 5.75 -1.26 -4.69 116.55 120.08 3kaq n ASP 129 Ca 0.00 -2.07 0.06 0.00 -0.01 0.00 0.00 54.79 52.77 3kaq n ASP 129 Cb 0.00 -0.32 0.41 0.00 -1.03 0.00 0.00 41.12 40.18 3kaq n ASP 129 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3kaq h ALA 130 N 0.15 1.76 0.00 2.12 0.00 -1.82 -1.45 119.26 120.03 3kaq h ALA 130 Ca -0.20 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.69 3kaq h ALA 130 Cb 0.89 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.51 3kaq h ALA 130 CO 0.27 0.17 0.00 -1.13 0.00 0.00 0.00 179.25 178.56 3kaq n SER 131 N -4.47 0.00 0.21 0.00 3.41 -1.26 -3.17 113.62 108.34 3kaq n SER 131 Ca 0.07 0.36 0.10 0.00 -0.26 0.00 0.00 58.87 59.14 3kaq n SER 131 Cb 0.17 -0.45 0.25 0.00 -0.26 0.00 0.00 64.21 63.93 3kaq n SER 131 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 3kaq h SER 132 N 0.00 0.00 -1.51 4.04 4.64 -1.56 -3.38 113.55 115.78 3kaq h SER 132 Ca 0.00 0.00 -0.47 0.00 -0.47 0.00 0.00 61.79 60.85 3kaq h SER 132 Cb 0.39 0.00 -0.33 0.00 -0.31 0.00 0.00 62.40 62.15 3kaq h SER 132 CO 0.00 0.15 -0.97 -0.67 -0.87 0.00 0.00 176.83 174.47 3kaq n ASP 133 N -3.17 -0.46 0.23 4.97 4.64 -1.19 -5.01 116.55 116.56 3kaq n ASP 133 Ca 0.02 -2.91 0.06 0.00 -1.38 0.00 0.00 54.79 50.59 3kaq n ASP 133 Cb 0.53 -0.03 0.52 0.00 -1.04 0.00 0.00 41.12 41.11 3kaq n ASP 133 CO 0.00 0.00 0.00 1.55 -0.82 0.00 0.00 177.20 177.93 3kaq h PRO 134 N 3.81 0.00 -0.24 -0.67 0.13 -1.75 -2.51 132.00 130.77 3kaq h PRO 134 Ca 0.02 0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 64.95 3kaq h PRO 134 Cb 0.93 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.07 3kaq h PRO 134 CO 0.42 0.17 -0.63 -0.44 -0.23 0.00 0.00 178.00 177.29 3kaq h ASP 135 N 0.00 0.97 -0.27 1.44 3.45 -1.95 -1.69 116.42 118.37 3kaq h ASP 135 Ca -0.00 -0.57 -0.10 0.00 0.43 0.00 0.00 57.03 56.79 3kaq h ASP 135 Cb 0.31 -0.28 -0.02 0.00 -0.56 0.00 0.00 39.33 38.78 3kaq h ASP 135 CO 0.02 1.37 -0.17 0.00 -1.57 0.00 0.00 179.24 178.89 3kaq h ALA 136 N 0.63 0.98 -0.16 3.45 0.00 -1.86 0.64 119.26 122.94 3kaq h ALA 136 Ca -0.01 -0.34 -0.05 0.00 0.00 0.00 0.00 54.91 54.51 3kaq h ALA 136 Cb 1.25 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.88 3kaq h ALA 136 CO 0.14 0.60 -0.09 0.28 0.00 0.00 0.00 179.25 180.18 3kaq h VAL 137 N 0.64 1.32 -0.32 0.00 2.07 -1.41 -1.10 116.25 117.45 3kaq h VAL 137 Ca 0.10 -1.16 0.06 0.00 0.82 0.00 0.00 66.70 66.53 3kaq h VAL 137 Cb 0.64 1.75 -0.06 0.00 -1.52 0.00 0.00 31.29 32.11 3kaq h VAL 137 CO 0.05 0.34 -0.05 0.28 0.02 0.00 0.00 177.57 178.21 3kaq h SER 138 N -0.00 -0.23 -0.38 0.57 0.02 -1.24 -1.51 113.55 110.77 3kaq h SER 138 Ca 0.03 0.09 -0.02 0.00 -0.84 0.00 0.00 61.79 61.05 3kaq h SER 138 Cb 0.57 0.17 -0.02 0.00 0.14 0.00 0.00 62.40 63.27 3kaq h SER 138 CO 0.03 -0.08 0.17 0.00 -1.14 0.00 0.00 176.83 175.81 3kaq h ALA 139 N 1.30 0.50 -0.70 3.77 0.00 -0.80 -0.93 119.26 122.40 3kaq h ALA 139 Ca 0.15 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.88 3kaq h ALA 139 Cb 0.23 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 3kaq h ALA 139 CO -0.30 0.08 0.21 0.35 0.00 0.00 0.00 179.25 179.59 3kaq h PHE 140 N 0.48 1.12 -0.37 0.00 3.04 -1.16 -1.11 116.94 118.93 3kaq h PHE 140 Ca 0.13 -0.11 -0.09 0.00 3.98 0.00 0.00 57.97 61.88 3kaq h PHE 140 Cb 0.16 -0.32 -0.01 0.00 2.56 0.00 0.00 35.95 38.33 3kaq h PHE 140 CO -0.01 0.89 -0.11 0.00 -2.02 0.00 0.00 178.31 177.06 3kaq h ALA 141 N 1.19 0.51 -0.65 2.41 0.00 -0.62 -1.99 119.26 120.11 3kaq h ALA 141 Ca 0.23 -0.32 0.14 0.00 0.00 0.00 0.00 54.91 54.95 3kaq h ALA 141 Cb 0.30 -0.13 -0.11 0.00 0.00 0.00 0.00 17.79 17.86 3kaq h ALA 141 CO -0.01 0.39 0.04 0.93 0.00 0.00 0.00 179.25 180.60 3kaq h GLU 142 N 0.53 0.15 -0.88 0.00 5.08 -0.95 0.07 114.58 118.57 3kaq h GLU 142 Ca 0.09 -0.01 0.09 0.00 -1.00 0.00 0.00 59.36 58.54 3kaq h GLU 142 Cb 0.63 -0.03 -0.07 0.00 0.50 0.00 0.00 28.75 29.78 3kaq h GLU 142 CO 0.04 0.10 0.53 -0.44 -1.00 0.00 0.00 179.01 178.23 3kaq h ASP 143 N 0.15 0.77 0.86 1.42 3.32 -0.66 -2.02 116.42 120.27 3kaq h ASP 143 Ca 0.35 0.04 -0.23 0.00 0.02 0.00 0.00 57.03 57.20 3kaq h ASP 143 Cb 0.57 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.99 3kaq h ASP 143 CO -0.53 0.44 -1.12 -0.37 -1.72 0.00 0.00 179.24 175.95 3kaq h VAL 144 N 0.88 1.60 -0.54 -1.35 -1.51 -0.42 -3.19 116.25 111.72 3kaq h VAL 144 Ca 0.42 -3.28 -0.02 0.00 -1.23 0.00 0.00 66.70 62.59 3kaq h VAL 144 Cb 0.36 2.85 -0.03 0.00 -2.13 0.00 0.00 31.29 32.34 3kaq h VAL 144 CO -0.24 0.93 0.24 -0.07 -1.23 0.00 0.00 177.57 177.20 3kaq h LEU 145 N 0.02 0.70 -0.92 4.19 4.07 -0.54 -1.33 115.31 121.49 3kaq h LEU 145 Ca -0.06 -0.08 -0.03 0.00 0.08 0.00 0.00 57.88 57.79 3kaq h LEU 145 Cb 1.84 -0.18 -0.00 0.00 1.08 0.00 0.00 40.66 43.40 3kaq h LEU 145 CO 0.15 0.62 -0.16 0.11 -1.08 0.00 0.00 178.44 178.07 3kaq h LYS 146 N 0.77 0.00 0.00 1.13 1.57 -1.40 -3.25 116.57 115.39 3kaq h LYS 146 Ca 0.19 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.97 3kaq h LYS 146 Cb 0.12 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.43 3kaq h LYS 146 CO -0.02 0.16 -1.15 1.63 -0.57 0.00 0.00 179.45 179.50 3kaq n LYS 147 N -3.25 0.29 0.00 3.15 4.76 -0.72 -5.13 118.16 117.27 3kaq n LYS 147 Ca 0.01 -0.03 0.01 0.00 -2.87 0.00 0.00 58.31 55.43 3kaq n LYS 147 Cb 0.44 -1.57 0.08 0.00 -1.84 0.00 0.00 35.03 32.14 3kaq n LYS 147 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31