#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa n PRO 2 N 0.00 0.84 -2.80 1.61 -0.04 -1.26 -4.98 135.00 128.37 1xsa n PRO 2 Ca 0.00 0.00 -0.39 0.00 -0.04 0.00 0.00 63.50 63.07 1xsa n PRO 2 Cb 0.00 0.00 -0.06 0.00 -0.04 0.00 0.00 33.50 33.40 1xsa n PRO 2 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1xsa s LEU 3 N 0.00 4.56 0.00 1.53 1.43 -1.26 -4.64 118.68 120.30 1xsa s LEU 3 Ca 0.00 1.87 0.00 0.00 -1.03 0.00 0.00 54.13 54.97 1xsa s LEU 3 Cb 0.00 -3.66 0.00 0.00 0.03 0.00 0.00 46.19 42.56 1xsa s LEU 3 CO 0.00 0.11 0.00 0.61 0.23 0.00 0.00 176.35 177.30 1xsa n GLY 4 N 1.27 0.30 0.00 -3.19 0.00 -1.26 -4.41 105.19 97.89 1xsa n GLY 4 Ca -0.02 0.47 0.00 0.00 0.00 0.00 0.00 46.02 46.47 1xsa n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1xsa n SER 5 N 2.53 0.00 -4.90 1.61 7.64 -1.26 -4.86 113.62 114.38 1xsa n SER 5 Ca 0.00 0.00 -0.28 0.00 1.01 0.00 0.00 58.87 59.60 1xsa n SER 5 Cb 0.00 0.00 0.04 0.00 -1.01 0.00 0.00 64.21 63.24 1xsa n SER 5 CO 0.00 0.00 0.00 -0.04 -3.01 0.00 0.00 175.04 171.99 1xsa s MET 6 N 2.69 2.93 -0.30 1.43 1.00 -1.26 -4.47 119.30 121.32 1xsa s MET 6 Ca 0.00 0.25 -0.21 0.00 0.00 0.00 0.00 55.69 55.72 1xsa s MET 6 Cb 0.00 -2.15 -0.01 0.00 0.00 0.00 0.00 34.83 32.67 1xsa s MET 6 CO 0.00 -0.84 0.69 0.00 0.00 0.00 0.00 175.02 174.87 1xsa s ALA 7 N -3.17 3.55 0.00 3.03 0.00 -1.26 -4.93 121.76 118.98 1xsa s ALA 7 Ca 0.56 -0.52 0.00 0.00 0.00 0.00 0.00 51.96 51.99 1xsa s ALA 7 Cb -0.11 -3.16 0.00 0.00 0.00 0.00 0.00 23.12 19.85 1xsa s ALA 7 CO 0.49 -1.07 0.00 1.28 0.00 0.00 0.00 175.76 176.45 1xsa n LEU 8 N 5.97 0.44 -3.88 0.00 4.77 -1.26 -4.86 117.00 118.17 1xsa n LEU 8 Ca 0.01 0.11 -0.30 0.00 -0.03 0.00 0.00 56.01 55.80 1xsa n LEU 8 Cb 0.49 -0.30 -0.15 0.00 -2.33 0.00 0.00 43.42 41.12 1xsa n LEU 8 CO 0.47 -0.30 -0.37 0.00 -1.33 0.00 0.00 177.39 175.85 1xsa s ARG 9 N -0.61 1.26 0.57 3.23 1.70 -1.26 -3.11 118.95 120.73 1xsa s ARG 9 Ca 0.00 -1.14 -0.04 0.00 -0.47 0.00 0.00 55.73 54.09 1xsa s ARG 9 Cb 0.00 -2.50 0.02 0.00 -0.57 0.00 0.00 34.95 31.90 1xsa s ARG 9 CO 0.00 -0.78 0.85 0.00 -1.08 0.00 0.00 175.30 174.29 1xsa s ALA 10 N 1.40 3.46 -0.06 7.88 0.00 0.33 -3.93 121.76 130.84 1xsa s ALA 10 Ca 0.02 -0.91 -0.00 0.00 0.00 0.00 0.00 51.96 51.07 1xsa s ALA 10 Cb -0.18 -2.42 0.03 0.00 0.00 0.00 0.00 23.12 20.54 1xsa s ALA 10 CO -0.12 -0.79 -0.02 0.00 0.00 0.00 0.00 175.76 174.83 1xsa s GLY 12 N 1.55 1.75 -0.23 0.00 0.00 1.31 -3.05 107.32 108.64 1xsa s GLY 12 Ca -0.01 -1.59 0.02 0.00 0.00 0.00 0.00 44.72 43.14 1xsa s GLY 12 CO -0.03 -1.48 -0.14 -2.27 0.00 0.00 0.00 173.10 169.17 1xsa s LEU 13 N -4.15 2.98 -0.64 0.66 0.20 -0.39 -2.81 118.68 114.54 1xsa s LEU 13 Ca 0.46 -1.14 -0.27 0.00 0.69 0.00 0.00 54.13 53.87 1xsa s LEU 13 Cb -0.08 -1.52 -0.00 0.00 -0.43 0.00 0.00 46.19 44.16 1xsa s LEU 13 CO 0.30 -0.13 1.66 -0.63 -0.29 0.00 0.00 176.35 177.27 1xsa s ILE 14 N 1.17 3.49 -0.06 6.68 -1.09 0.47 -4.42 121.20 127.45 1xsa s ILE 14 Ca -0.04 0.30 -0.12 0.00 -2.23 0.00 0.00 60.65 58.56 1xsa s ILE 14 Cb -0.18 -4.24 -0.05 0.00 -1.58 0.00 0.00 42.46 36.41 1xsa s ILE 14 CO -0.08 -1.18 0.30 -0.63 -1.23 0.00 0.00 174.94 172.12 1xsa s ILE 15 N 7.88 5.23 0.08 2.92 1.01 -1.26 0.11 121.20 137.16 1xsa s ILE 15 Ca 0.57 0.57 -0.17 0.00 0.00 0.00 0.00 60.65 61.63 1xsa s ILE 15 Cb -0.11 -3.58 0.03 0.00 0.01 0.00 0.00 42.46 38.80 1xsa s ILE 15 CO 0.20 0.58 0.39 0.72 0.00 0.00 0.00 174.94 176.83 1xsa s PHE 16 N -0.96 -0.21 -0.09 3.97 -0.12 -0.55 -2.37 117.98 117.65 1xsa s PHE 16 Ca 0.20 0.04 0.03 0.00 -0.05 0.00 0.00 56.93 57.15 1xsa s PHE 16 Cb -0.15 0.22 0.01 0.00 -0.63 0.00 0.00 43.02 42.47 1xsa s PHE 16 CO 0.09 -0.62 -0.17 0.50 -0.05 0.00 0.00 175.22 174.97 1xsa s ARG 17 N -3.07 2.28 -0.14 1.99 3.52 -0.34 -3.10 118.95 120.10 1xsa s ARG 17 Ca -0.02 -0.61 -0.03 0.00 -0.13 0.00 0.00 55.73 54.94 1xsa s ARG 17 Cb 0.01 -1.82 -0.03 0.00 -1.56 0.00 0.00 34.95 31.55 1xsa s ARG 17 CO -0.07 0.06 -0.02 -0.98 -0.81 0.00 0.00 175.30 173.49 1xsa s ARG 18 N 0.61 3.49 0.62 5.12 1.70 -1.24 -0.92 118.95 128.32 1xsa s ARG 18 Ca -0.15 -0.48 0.01 0.00 -0.47 0.00 0.00 55.73 54.65 1xsa s ARG 18 Cb -0.16 -2.90 0.12 0.00 -0.57 0.00 0.00 34.95 31.44 1xsa s ARG 18 CO 0.05 0.38 0.85 0.00 -1.08 0.00 0.00 175.30 175.49 1xsa h LEU 20 N 0.00 0.11 -7.17 0.00 3.38 -2.00 -3.46 115.31 106.17 1xsa h LEU 20 Ca -0.28 0.08 0.13 0.00 0.09 0.00 0.00 57.88 57.90 1xsa h LEU 20 Cb 1.07 0.08 -0.13 0.00 0.09 0.00 0.00 40.66 41.77 1xsa h LEU 20 CO 0.31 0.08 0.50 -0.51 0.09 0.00 0.00 178.44 178.92 1xsa s ILE 21 N -6.12 0.00 0.28 1.22 1.10 -1.26 -5.06 121.20 111.36 1xsa s ILE 21 Ca -0.13 -0.17 -0.30 0.00 -0.51 0.00 0.00 60.65 59.53 1xsa s ILE 21 Cb 0.16 -1.27 -0.11 0.00 0.15 0.00 0.00 42.46 41.38 1xsa s ILE 21 CO 0.73 0.00 1.62 -2.84 -2.11 0.00 0.00 174.94 172.35 1xsa s PRO 22 N -3.15 4.12 0.00 3.50 0.02 -1.26 -4.36 135.00 133.86 1xsa s PRO 22 Ca 0.07 2.59 0.00 0.00 0.02 0.00 0.00 61.00 63.68 1xsa s PRO 22 Cb -0.01 -3.03 0.00 0.00 0.02 0.00 0.00 34.50 31.48 1xsa s PRO 22 CO -0.06 -0.66 0.00 1.63 -0.33 0.00 0.00 177.00 177.58 1xsa n LYS 23 N 2.56 0.00 -0.04 5.54 4.76 -1.26 -4.88 118.16 124.84 1xsa n LYS 23 Ca 0.10 0.00 -0.18 0.00 -2.87 0.00 0.00 58.31 55.36 1xsa n LYS 23 Cb 0.37 0.00 -0.14 0.00 -1.84 0.00 0.00 35.03 33.42 1xsa n LYS 23 CO 0.00 0.00 0.00 1.55 -1.37 0.00 0.00 177.40 177.58 1xsa n VAL 24 N 0.00 1.66 0.00 -0.18 3.14 -1.26 -4.85 118.33 116.84 1xsa n VAL 24 Ca 0.00 -0.67 0.00 0.00 -2.96 0.00 0.00 64.34 60.71 1xsa n VAL 24 Cb 0.00 -1.46 0.00 0.00 -1.06 0.00 0.00 33.84 31.32 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.67 -6.46 0.00 0.00 176.83 169.70 1xsa n ASP 25 N -3.31 0.00 -0.03 6.55 2.03 -1.26 -4.95 116.55 115.59 1xsa n ASP 25 Ca -0.33 0.00 0.15 0.00 0.52 0.00 0.00 54.79 55.13 1xsa n ASP 25 Cb 1.04 0.00 0.76 0.00 -0.72 0.00 0.00 41.12 42.21 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1xsa n ASN 26 N 0.00 0.11 -1.75 1.67 5.03 -1.26 -5.01 115.26 114.05 1xsa n ASN 26 Ca 0.00 -0.41 0.00 0.00 0.87 0.00 0.00 54.58 55.04 1xsa n ASN 26 Cb 0.00 -0.18 0.00 0.00 -1.02 0.00 0.00 39.78 38.58 1xsa n ASN 26 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1xsa n ASN 27 N -1.15 -8.37 0.30 6.41 5.03 -1.26 -4.56 115.26 111.66 1xsa n ASN 27 Ca 0.16 1.26 0.19 0.00 0.87 0.00 0.00 54.58 57.06 1xsa n ASN 27 Cb 0.23 -4.89 0.91 0.00 -1.02 0.00 0.00 39.78 35.01 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1xsa h ALA 28 N 2.24 1.06 -2.95 5.41 0.00 -1.90 -3.42 119.26 119.70 1xsa h ALA 28 Ca 0.00 -0.02 -0.63 0.00 0.00 0.00 0.00 54.91 54.26 1xsa h ALA 28 Cb 0.00 -0.00 -0.09 0.00 0.00 0.00 0.00 17.79 17.69 1xsa h ALA 28 CO 0.00 0.03 -0.45 0.42 0.00 0.00 0.00 179.25 179.25 1xsa s ILE 29 N -3.97 5.42 0.13 0.00 1.01 -1.26 0.13 121.20 122.67 1xsa s ILE 29 Ca -0.02 0.27 0.01 0.00 0.00 0.00 0.00 60.65 60.91 1xsa s ILE 29 Cb 0.11 -3.47 -0.04 0.00 0.01 0.00 0.00 42.46 39.07 1xsa s ILE 29 CO 0.50 0.52 -0.02 -1.61 0.00 0.00 0.00 174.94 174.33 1xsa s GLU 30 N -0.30 0.96 -0.02 2.79 2.02 -0.10 -4.61 118.70 119.44 1xsa s GLU 30 Ca 0.13 -1.43 0.03 0.00 0.02 0.00 0.00 54.97 53.72 1xsa s GLU 30 Cb -0.12 -0.18 -0.03 0.00 0.10 0.00 0.00 34.13 33.90 1xsa s GLU 30 CO 0.02 -0.09 -0.08 -0.06 0.02 0.00 0.00 175.26 175.07 1xsa s PHE 31 N -3.69 2.86 -0.42 1.61 0.08 1.70 -1.19 117.98 118.94 1xsa s PHE 31 Ca 0.18 -0.05 -0.13 0.00 0.12 0.00 0.00 56.93 57.06 1xsa s PHE 31 Cb 0.06 -1.63 0.05 0.00 -0.57 0.00 0.00 43.02 40.93 1xsa s PHE 31 CO -0.00 0.34 0.29 -1.17 -0.10 0.00 0.00 175.22 174.58 1xsa s LEU 32 N -1.22 5.15 0.35 -0.37 2.96 -1.00 -0.48 118.68 124.08 1xsa s LEU 32 Ca 0.15 -1.19 0.08 0.00 -0.22 0.00 0.00 54.13 52.96 1xsa s LEU 32 Cb -0.11 -2.09 -0.04 0.00 0.50 0.00 0.00 46.19 44.45 1xsa s LEU 32 CO 0.05 -0.51 0.15 -0.76 -1.32 0.00 0.00 176.35 173.96 1xsa s LEU 33 N 1.57 3.23 -0.01 -0.68 1.43 -1.00 -4.55 118.68 118.67 1xsa s LEU 33 Ca 0.03 -0.82 0.04 0.00 -1.03 0.00 0.00 54.13 52.35 1xsa s LEU 33 Cb -0.21 -1.69 -0.01 0.00 0.03 0.00 0.00 46.19 44.31 1xsa s LEU 33 CO 0.06 -0.34 -0.13 -0.76 0.23 0.00 0.00 176.35 175.41 1xsa s LEU 34 N -3.85 2.00 -0.36 1.79 1.43 0.96 -2.50 118.68 118.15 1xsa s LEU 34 Ca 0.38 -0.25 -0.08 0.00 -1.03 0.00 0.00 54.13 53.16 1xsa s LEU 34 Cb -0.02 -0.70 0.04 0.00 0.03 0.00 0.00 46.19 45.55 1xsa s LEU 34 CO 0.23 0.16 0.15 -1.58 0.23 0.00 0.00 176.35 175.54 1xsa s GLN 35 N -0.27 2.65 0.11 1.70 0.74 0.86 0.56 119.66 126.02 1xsa s GLN 35 Ca 0.04 -1.20 -0.30 0.00 0.05 0.00 0.00 55.36 53.94 1xsa s GLN 35 Cb -0.06 -3.57 -0.07 0.00 1.10 0.00 0.00 33.01 30.42 1xsa s GLN 35 CO -0.00 -0.72 1.17 0.00 -0.55 0.00 0.00 175.29 175.19 1xsa s ALA 36 N 1.44 3.39 -0.08 1.58 0.00 -1.06 -3.23 121.76 123.80 1xsa s ALA 36 Ca -0.00 0.86 0.22 0.00 0.00 0.00 0.00 51.96 53.04 1xsa s ALA 36 Cb -0.20 -3.41 -0.25 0.00 0.00 0.00 0.00 23.12 19.25 1xsa s ALA 36 CO 0.04 -0.36 0.61 0.45 0.00 0.00 0.00 175.76 176.49 1xsa n SER 37 N 3.26 0.22 -0.38 0.00 2.88 -1.25 -3.44 113.62 114.90 1xsa n SER 37 Ca 0.06 0.08 -0.01 0.00 -1.33 0.00 0.00 58.87 57.67 1xsa n SER 37 Cb 0.46 1.59 0.12 0.00 -0.75 0.00 0.00 64.21 65.63 1xsa n SER 37 CO 0.00 0.00 0.00 -0.78 -1.23 0.00 0.00 175.04 173.03 1xsa h ASP 38 N 0.00 1.14 0.00 -3.46 3.58 -1.91 -3.32 116.42 112.45 1xsa h ASP 38 Ca -0.01 -0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.42 1xsa h ASP 38 Cb 1.03 -0.28 0.00 0.00 1.72 0.00 0.00 39.33 41.80 1xsa h ASP 38 CO 0.00 0.81 0.00 0.61 -2.88 0.00 0.00 179.24 177.78 1xsa n GLY 39 N -1.38 -0.32 0.00 -0.78 0.00 -1.26 -5.09 105.19 96.36 1xsa n GLY 39 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 1xsa n GLY 39 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1xsa n ILE 40 N -1.98 0.00 -2.54 -0.61 -6.64 -1.22 -5.04 119.36 101.32 1xsa n ILE 40 Ca 0.00 0.00 0.03 0.00 -1.77 0.00 0.00 62.75 61.01 1xsa n ILE 40 Cb 0.00 0.00 0.02 0.00 -1.44 0.00 0.00 39.64 38.22 1xsa n ILE 40 CO 0.00 0.00 0.00 1.41 -1.77 0.00 0.00 176.55 176.19 1xsa n HIS 41 N 0.00 0.17 -2.49 4.28 8.25 -1.24 -3.95 115.22 120.24 1xsa n HIS 41 Ca 0.00 -0.72 -0.36 0.00 -0.26 0.00 0.00 57.72 56.38 1xsa n HIS 41 Cb 0.00 -0.16 -0.03 0.00 1.12 0.00 0.00 29.99 30.92 1xsa n HIS 41 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 1xsa s HIS 42 N -0.52 3.11 -0.05 4.41 -3.43 -1.26 -4.82 115.29 112.74 1xsa s HIS 42 Ca 0.33 1.60 -0.03 0.00 -0.80 0.00 0.00 55.06 56.16 1xsa s HIS 42 Cb 0.38 -3.16 -0.04 0.00 -1.43 0.00 0.00 32.58 28.33 1xsa s HIS 42 CO -0.15 -0.85 0.14 -1.58 -2.00 0.00 0.00 174.74 170.29 1xsa s TRP 43 N -1.73 3.49 -0.27 0.38 0.52 -1.26 -2.56 118.94 117.51 1xsa s TRP 43 Ca 0.62 0.37 -0.25 0.00 0.02 0.00 0.00 56.10 56.85 1xsa s TRP 43 Cb -0.22 -1.84 0.11 0.00 -1.15 0.00 0.00 33.47 30.37 1xsa s TRP 43 CO 0.27 0.65 0.94 -0.08 0.02 0.00 0.00 176.95 178.74 1xsa s THR 44 N -1.18 0.00 0.68 2.01 -1.32 0.19 -4.62 115.64 111.40 1xsa s THR 44 Ca 0.22 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.59 1xsa s THR 44 Cb -0.12 -1.00 -0.00 0.00 -1.51 0.00 0.00 72.50 69.87 1xsa s THR 44 CO 0.12 0.00 1.07 -2.16 -2.21 0.00 0.00 174.62 171.44 1xsa s PRO 45 N 0.15 3.08 -0.89 7.08 0.04 -1.26 -0.03 135.00 143.17 1xsa s PRO 45 Ca 0.02 0.63 -0.31 0.00 0.04 0.00 0.00 61.00 61.38 1xsa s PRO 45 Cb -0.05 -2.03 -0.20 0.00 0.04 0.00 0.00 34.50 32.26 1xsa s PRO 45 CO -0.03 -0.91 2.61 -2.30 0.04 0.00 0.00 177.00 176.40 1xsa n PRO 46 N -2.96 0.15 -3.80 0.56 -0.01 -1.26 -4.84 135.00 122.84 1xsa n PRO 46 Ca 0.07 0.01 -0.12 0.00 -0.01 0.00 0.00 63.50 63.44 1xsa n PRO 46 Cb 0.56 -1.76 -0.11 0.00 -0.01 0.00 0.00 33.50 32.18 1xsa n PRO 46 CO 0.00 0.00 0.00 0.21 -0.01 0.00 0.00 175.50 175.70 1xsa s LYS 47 N 8.62 0.32 0.15 -0.52 2.20 -1.26 -1.26 119.74 127.99 1xsa s LYS 47 Ca 1.30 0.18 -0.07 0.00 -0.36 0.00 0.00 55.97 57.01 1xsa s LYS 47 Cb -1.14 0.15 -0.01 0.00 -1.51 0.00 0.00 37.83 35.32 1xsa s LYS 47 CO 0.48 -0.05 0.24 0.20 -0.36 0.00 0.00 175.35 175.85 1xsa s GLY 48 N -0.19 0.54 0.78 5.54 0.00 -1.23 -4.94 107.32 107.82 1xsa s GLY 48 Ca -0.03 -0.97 -0.11 0.00 0.00 0.00 0.00 44.72 43.60 1xsa s GLY 48 CO 0.01 -0.93 1.10 -1.58 0.00 0.00 0.00 173.10 171.70 1xsa s HIS 49 N -3.97 2.94 -0.15 1.90 2.46 -1.26 -2.54 115.29 114.67 1xsa s HIS 49 Ca 0.18 1.13 -0.25 0.00 0.47 0.00 0.00 55.06 56.58 1xsa s HIS 49 Cb 0.04 -3.11 -0.02 0.00 -0.13 0.00 0.00 32.58 29.36 1xsa s HIS 49 CO -0.00 -1.64 0.80 0.54 -2.47 0.00 0.00 174.74 171.97 1xsa s VAL 50 N -3.20 4.92 0.80 0.89 0.11 -1.25 -4.81 120.40 117.85 1xsa s VAL 50 Ca 0.60 1.59 -0.11 0.00 -2.93 0.00 0.00 61.98 61.13 1xsa s VAL 50 Cb -0.14 -4.12 0.07 0.00 -1.53 0.00 0.00 36.38 30.67 1xsa s VAL 50 CO 0.54 0.08 1.10 -1.61 -3.33 0.00 0.00 175.10 171.87 1xsa s GLU 51 N 1.86 2.07 0.00 1.54 8.01 -1.26 -4.84 118.70 126.08 1xsa s GLU 51 Ca 0.38 0.64 0.00 0.00 0.01 0.00 0.00 54.97 56.01 1xsa s GLU 51 Cb -0.17 -1.92 0.02 0.00 -4.31 0.00 0.00 34.13 27.76 1xsa s GLU 51 CO 0.14 -1.63 0.45 -0.35 0.01 0.00 0.00 175.26 173.88 1xsa n PRO 52 N -3.44 0.43 -2.54 0.39 -0.04 -1.26 -2.72 135.00 125.82 1xsa n PRO 52 Ca 0.07 0.00 -0.01 0.00 -0.04 0.00 0.00 63.50 63.52 1xsa n PRO 52 Cb 0.56 -1.01 0.07 0.00 -0.04 0.00 0.00 33.50 33.08 1xsa n PRO 52 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1xsa n GLY 53 N -0.08 1.76 0.00 0.55 0.00 -1.26 -5.12 105.19 101.04 1xsa n GLY 53 Ca 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.44 1xsa n GLY 53 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1xsa n GLU 54 N -0.90 1.88 -4.49 1.61 -0.58 -1.10 -5.13 120.64 111.93 1xsa n GLU 54 Ca -0.06 0.00 -0.24 0.00 -0.42 0.00 0.00 57.16 56.44 1xsa n GLU 54 Cb 0.85 0.00 -0.09 0.00 -0.57 0.00 0.00 31.44 31.63 1xsa n GLU 54 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 1xsa s ASP 55 N -0.00 2.58 0.01 1.62 2.15 -1.26 -4.93 116.67 116.84 1xsa s ASP 55 Ca 0.00 -1.53 -0.26 0.00 0.43 0.00 0.00 52.55 51.19 1xsa s ASP 55 Cb 0.00 0.24 -0.16 0.00 -0.30 0.00 0.00 42.92 42.70 1xsa s ASP 55 CO 0.00 -0.78 1.20 0.44 -0.17 0.00 0.00 175.17 175.86 1xsa h ASP 56 N 1.94 -0.54 -0.08 -0.34 3.45 -1.98 -0.44 116.42 118.43 1xsa h ASP 56 Ca -0.38 -0.08 -0.14 0.00 0.43 0.00 0.00 57.03 56.86 1xsa h ASP 56 Cb 1.26 0.14 0.01 0.00 -0.56 0.00 0.00 39.33 40.18 1xsa h ASP 56 CO 0.63 -0.18 -0.49 0.25 -1.57 0.00 0.00 179.24 177.88 1xsa h LEU 57 N -0.95 0.57 -1.66 1.55 5.85 -1.97 -2.57 115.31 116.13 1xsa h LEU 57 Ca -0.07 -0.67 0.19 0.00 0.84 0.00 0.00 57.88 58.17 1xsa h LEU 57 Cb 0.59 -0.17 -0.05 0.00 0.37 0.00 0.00 40.66 41.40 1xsa h LEU 57 CO 0.11 1.15 0.55 -0.33 -0.34 0.00 0.00 178.44 179.57 1xsa h GLU 58 N 0.03 0.30 -0.27 1.25 4.39 -1.97 0.58 114.58 118.89 1xsa h GLU 58 Ca -0.04 -0.02 -0.04 0.00 0.34 0.00 0.00 59.36 59.60 1xsa h GLU 58 Cb 1.15 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.73 1xsa h GLU 58 CO 0.10 0.20 0.01 1.15 -1.16 0.00 0.00 179.01 179.31 1xsa h THR 59 N 0.31 1.25 -0.58 1.13 2.02 -0.84 1.75 112.91 117.95 1xsa h THR 59 Ca 0.41 -0.90 -0.01 0.00 0.77 0.00 0.00 66.41 66.67 1xsa h THR 59 Cb 1.12 1.31 -0.03 0.00 -1.74 0.00 0.00 68.15 68.81 1xsa h THR 59 CO -0.11 0.29 0.32 0.00 0.37 0.00 0.00 175.52 176.38 1xsa h ALA 60 N 0.83 0.74 -0.45 6.16 0.00 0.22 0.17 119.26 126.93 1xsa h ALA 60 Ca 0.08 -0.10 -0.07 0.00 0.00 0.00 0.00 54.91 54.81 1xsa h ALA 60 Cb 0.41 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 1xsa h ALA 60 CO 0.01 0.27 -0.02 -0.07 0.00 0.00 0.00 179.25 179.44 1xsa h LEU 61 N 0.78 0.72 -0.17 0.00 3.38 0.26 0.31 115.31 120.60 1xsa h LEU 61 Ca 0.20 -0.18 0.00 0.00 0.09 0.00 0.00 57.88 58.00 1xsa h LEU 61 Cb 0.05 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.60 1xsa h LEU 61 CO -0.03 0.81 0.11 -0.09 0.09 0.00 0.00 178.44 179.33 1xsa h ARG 62 N 0.70 0.23 0.00 1.13 2.43 0.42 -2.13 114.38 117.15 1xsa h ARG 62 Ca 0.14 -0.01 -0.12 0.00 -0.81 0.00 0.00 59.98 59.17 1xsa h ARG 62 Cb 0.46 -0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 29.94 1xsa h ARG 62 CO 0.02 0.16 -0.57 0.00 -1.51 0.00 0.00 179.97 178.07 1xsa h ALA 63 N 1.06 0.97 -0.57 2.80 0.00 -0.42 -2.97 119.26 120.14 1xsa h ALA 63 Ca 0.06 -0.52 0.10 0.00 0.00 0.00 0.00 54.91 54.56 1xsa h ALA 63 Cb -0.02 -0.09 -0.08 0.00 0.00 0.00 0.00 17.79 17.60 1xsa h ALA 63 CO -0.01 0.71 0.12 1.15 0.00 0.00 0.00 179.25 181.22 1xsa h THR 64 N 0.00 0.67 0.04 0.00 2.02 0.30 1.40 112.91 117.34 1xsa h THR 64 Ca -0.01 -0.09 -0.00 0.00 0.77 0.00 0.00 66.41 67.08 1xsa h THR 64 Cb 1.07 0.39 0.00 0.00 -1.74 0.00 0.00 68.15 67.87 1xsa h THR 64 CO 0.07 0.05 -0.02 0.06 0.37 0.00 0.00 175.52 176.05 1xsa h GLN 65 N 0.26 -0.05 -0.66 6.66 3.07 -0.55 -2.55 115.11 121.29 1xsa h GLN 65 Ca 0.29 0.00 -0.06 0.00 0.09 0.00 0.00 58.65 58.98 1xsa h GLN 65 Cb 0.42 0.01 -0.03 0.00 0.08 0.00 0.00 27.48 27.96 1xsa h GLN 65 CO -0.37 0.62 0.19 1.49 0.09 0.00 0.00 178.83 180.85 1xsa h GLU 66 N -0.90 1.04 -0.22 0.06 4.81 -1.35 4.30 114.58 122.32 1xsa h GLU 66 Ca -0.00 -0.23 -0.20 0.00 -0.13 0.00 0.00 59.36 58.79 1xsa h GLU 66 Cb 0.68 -0.15 0.01 0.00 0.63 0.00 0.00 28.75 29.92 1xsa h GLU 66 CO 0.01 0.91 -0.65 0.93 -0.73 0.00 0.00 179.01 179.48 1xsa h GLU 67 N 0.97 0.84 0.00 1.92 4.39 0.18 -1.98 114.58 120.90 1xsa h GLU 67 Ca 0.21 -0.60 0.00 0.00 0.34 0.00 0.00 59.36 59.31 1xsa h GLU 67 Cb 0.32 0.10 0.00 0.00 -0.10 0.00 0.00 28.75 29.07 1xsa h GLU 67 CO -0.00 1.22 -0.70 0.00 -1.16 0.00 0.00 179.01 178.37 1xsa n ALA 68 N -2.59 2.03 -0.23 3.43 0.00 -0.99 -4.31 120.51 117.84 1xsa n ALA 68 Ca -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.37 1xsa n ALA 68 Cb 0.68 -0.02 0.00 0.00 0.00 0.00 0.00 19.45 20.12 1xsa n ALA 68 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1xsa n GLY 69 N 2.01 0.82 3.68 0.00 0.00 1.41 0.14 105.19 113.25 1xsa n GLY 69 Ca -0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 1xsa n GLY 69 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1xsa s ILE 70 N -2.11 5.26 0.40 -0.61 1.01 -1.01 -4.19 121.20 119.96 1xsa s ILE 70 Ca 0.00 0.14 -0.00 0.00 0.00 0.00 0.00 60.65 60.79 1xsa s ILE 70 Cb 0.00 -3.42 -0.02 0.00 0.01 0.00 0.00 42.46 39.03 1xsa s ILE 70 CO 0.00 0.40 0.62 -1.83 0.00 0.00 0.00 174.94 174.12 1xsa s GLU 71 N 0.71 3.33 0.50 2.79 -1.05 -1.26 -0.43 118.70 123.28 1xsa s GLU 71 Ca 0.07 -0.35 0.24 0.00 -0.15 0.00 0.00 54.97 54.79 1xsa s GLU 71 Cb -0.12 -2.60 1.31 0.00 -0.44 0.00 0.00 34.13 32.27 1xsa s GLU 71 CO 0.01 -0.04 2.03 0.00 0.95 0.00 0.00 175.26 178.21 1xsa h ALA 72 N 0.57 1.34 -0.75 -0.84 0.00 -1.87 -2.40 119.26 115.30 1xsa h ALA 72 Ca -0.48 -0.14 0.14 0.00 0.00 0.00 0.00 54.91 54.43 1xsa h ALA 72 Cb 1.23 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.95 1xsa h ALA 72 CO 0.60 0.19 0.50 0.78 0.00 0.00 0.00 179.25 181.32 1xsa h GLY 73 N 0.88 0.73 -1.83 0.00 0.00 -2.00 0.18 103.07 101.03 1xsa h GLY 73 Ca -0.00 -0.19 0.00 0.00 0.00 0.00 0.00 47.33 47.14 1xsa h GLY 73 CO 0.02 0.07 0.00 0.61 0.00 0.00 0.00 176.54 177.24 1xsa n GLN 74 N -4.48 2.29 -4.71 4.80 10.64 -0.92 -4.90 117.38 120.10 1xsa n GLN 74 Ca 0.14 -1.88 -0.31 0.00 -1.83 0.00 0.00 57.00 53.12 1xsa n GLN 74 Cb 0.51 -1.47 -0.13 0.00 -0.86 0.00 0.00 30.24 28.29 1xsa n GLN 74 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.06 174.72 1xsa s LEU 75 N -1.92 2.63 -0.18 2.61 1.43 0.62 -1.29 118.68 122.57 1xsa s LEU 75 Ca 0.30 -0.38 -0.01 0.00 -1.03 0.00 0.00 54.13 53.01 1xsa s LEU 75 Cb 0.20 -1.53 -0.00 0.00 0.03 0.00 0.00 46.19 44.89 1xsa s LEU 75 CO 0.31 0.27 -0.11 0.28 0.23 0.00 0.00 176.35 177.33 1xsa s THR 76 N -0.89 2.99 -0.51 5.49 -1.32 -0.63 -4.80 115.64 115.96 1xsa s THR 76 Ca 0.14 -0.65 -0.28 0.00 -1.21 0.00 0.00 61.69 59.69 1xsa s THR 76 Cb -0.11 -2.30 0.03 0.00 -1.51 0.00 0.00 72.50 68.61 1xsa s THR 76 CO 0.05 0.48 1.13 -0.63 -2.21 0.00 0.00 174.62 173.44 1xsa s ILE 77 N 1.03 4.17 0.51 5.08 -1.09 -1.26 -2.01 121.20 127.63 1xsa s ILE 77 Ca -0.01 1.06 0.19 0.00 -2.23 0.00 0.00 60.65 59.66 1xsa s ILE 77 Cb -0.15 -4.63 0.26 0.00 -1.58 0.00 0.00 42.46 36.37 1xsa s ILE 77 CO -0.02 -1.11 2.12 0.40 -1.23 0.00 0.00 174.94 175.11 1xsa h ILE 78 N 6.20 0.92 0.00 2.92 5.03 -1.76 -3.46 117.51 127.36 1xsa h ILE 78 Ca -0.24 -0.19 0.00 0.00 -0.12 0.00 0.00 64.86 64.31 1xsa h ILE 78 Cb 1.06 1.11 0.00 0.00 -3.03 0.00 0.00 36.82 35.96 1xsa h ILE 78 CO 1.14 0.05 0.00 -0.62 -0.68 0.00 0.00 178.15 178.04 1xsa n GLU 79 N -4.31 0.00 0.00 2.37 1.02 -1.24 -4.74 120.64 113.75 1xsa n GLU 79 Ca -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.11 1xsa n GLU 79 Cb 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.56 1xsa n GLU 79 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1xsa n GLY 80 N 0.00 0.00 3.50 0.62 0.00 -1.26 -4.39 105.19 103.66 1xsa n GLY 80 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 1xsa n GLY 80 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1xsa s PHE 81 N 0.00 3.20 -0.22 1.61 2.19 -1.26 -5.03 117.98 118.47 1xsa s PHE 81 Ca 0.00 -0.33 -0.04 0.00 0.33 0.00 0.00 56.93 56.89 1xsa s PHE 81 Cb 0.00 -2.40 0.11 0.00 -1.31 0.00 0.00 43.02 39.42 1xsa s PHE 81 CO 0.00 -0.37 0.35 0.21 1.83 0.00 0.00 175.22 177.24 1xsa s LYS 82 N 1.68 0.30 0.19 10.12 2.36 -1.26 -3.91 119.74 129.21 1xsa s LYS 82 Ca 0.06 0.62 -0.09 0.00 -2.55 0.00 0.00 55.97 54.00 1xsa s LYS 82 Cb -0.17 -0.36 -0.01 0.00 -1.05 0.00 0.00 37.83 36.24 1xsa s LYS 82 CO 0.08 -0.52 0.33 1.03 1.55 0.00 0.00 175.35 177.82 1xsa s ARG 83 N 2.52 1.28 -0.69 4.03 1.81 -1.25 -5.01 118.95 121.64 1xsa s ARG 83 Ca 0.08 -1.24 -0.25 0.00 -1.72 0.00 0.00 55.73 52.60 1xsa s ARG 83 Cb -0.14 0.40 0.05 0.00 -0.45 0.00 0.00 34.95 34.80 1xsa s ARG 83 CO -0.14 -0.49 1.11 -1.21 -0.68 0.00 0.00 175.30 173.90 1xsa s GLU 84 N -4.00 3.17 0.07 3.54 8.01 -1.26 -2.54 118.70 125.68 1xsa s GLU 84 Ca 0.21 -0.51 -0.31 0.00 0.01 0.00 0.00 54.97 54.38 1xsa s GLU 84 Cb 0.02 -4.19 -0.06 0.00 -4.31 0.00 0.00 34.13 25.59 1xsa s GLU 84 CO 0.04 -1.95 1.27 -1.17 0.01 0.00 0.00 175.26 173.46 1xsa s LEU 85 N 4.85 4.36 -0.09 1.80 2.96 6.95 -4.62 118.68 134.90 1xsa s LEU 85 Ca 0.29 2.11 0.02 0.00 -0.22 0.00 0.00 54.13 56.32 1xsa s LEU 85 Cb -0.12 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 43.00 1xsa s LEU 85 CO 0.13 -0.54 -0.12 0.20 -1.32 0.00 0.00 176.35 174.70 1xsa s ASN 86 N 1.13 2.10 0.20 3.68 0.02 -1.26 0.34 114.94 121.14 1xsa s ASN 86 Ca 0.61 -0.35 -0.18 0.00 -1.02 0.00 0.00 52.86 51.92 1xsa s ASN 86 Cb -0.32 -0.92 0.03 0.00 0.02 0.00 0.00 41.25 40.06 1xsa s ASN 86 CO 0.29 -0.00 0.53 -0.72 0.02 0.00 0.00 177.10 177.22 1xsa s TYR 87 N 0.99 -0.14 -0.62 2.20 1.13 -1.23 -4.88 117.35 114.81 1xsa s TYR 87 Ca -0.08 -0.21 0.12 0.00 -1.41 0.00 0.00 57.07 55.50 1xsa s TYR 87 Cb -0.15 0.41 -0.12 0.00 -1.10 0.00 0.00 41.96 41.00 1xsa s TYR 87 CO -0.01 -0.93 0.53 1.33 -2.51 0.00 0.00 175.55 173.97 1xsa n VAL 88 N -0.35 0.00 0.00 -3.49 0.24 -1.26 -3.50 118.33 109.97 1xsa n VAL 88 Ca -0.10 -0.23 0.00 0.00 -2.04 0.00 0.00 64.34 61.97 1xsa n VAL 88 Cb 0.62 1.01 0.00 0.00 -1.47 0.00 0.00 33.84 34.01 1xsa n VAL 88 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1xsa n ALA 89 N -1.20 0.00 -0.09 2.33 0.00 -1.26 -1.88 120.51 118.40 1xsa n ALA 89 Ca 0.03 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.34 1xsa n ALA 89 Cb 0.19 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.59 1xsa n ALA 89 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1xsa n ARG 90 N 0.00 0.52 -0.78 0.00 1.74 -1.26 -4.94 116.66 111.93 1xsa n ARG 90 Ca 0.00 0.39 -0.01 0.00 -0.77 0.00 0.00 57.85 57.46 1xsa n ARG 90 Cb 0.00 -1.59 -0.01 0.00 -1.02 0.00 0.00 32.46 29.85 1xsa n ARG 90 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 1xsa n ASN 91 N -4.48 -0.19 -3.82 0.55 6.94 -0.79 -5.09 115.26 108.39 1xsa n ASN 91 Ca -0.21 -0.50 -0.29 0.00 -0.02 0.00 0.00 54.58 53.55 1xsa n ASN 91 Cb 0.52 0.06 -0.13 0.00 -2.36 0.00 0.00 39.78 37.87 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1xsa s LYS 92 N 0.00 1.67 0.42 -3.83 -0.14 -1.03 -5.04 119.74 111.80 1xsa s LYS 92 Ca 0.00 -2.39 -0.26 0.00 -1.36 0.00 0.00 55.97 51.97 1xsa s LYS 92 Cb 0.01 -2.81 -0.09 0.00 -1.68 0.00 0.00 37.83 33.26 1xsa s LYS 92 CO -0.00 -1.16 1.34 -2.30 -0.76 0.00 0.00 175.35 172.47 1xsa n PRO 93 N 3.20 2.10 -3.81 -1.68 -0.02 -1.26 -4.31 135.00 129.22 1xsa n PRO 93 Ca 0.09 0.75 -0.02 0.00 -2.02 0.00 0.00 63.50 62.30 1xsa n PRO 93 Cb 0.34 -2.48 0.00 0.00 -0.02 0.00 0.00 33.50 31.34 1xsa n PRO 93 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 1xsa s LYS 94 N -2.27 1.02 -0.12 -0.52 -2.85 -1.23 -4.98 119.74 108.80 1xsa s LYS 94 Ca 0.60 -0.62 -0.06 0.00 -1.00 0.00 0.00 55.97 54.89 1xsa s LYS 94 Cb -0.49 0.31 -0.04 0.00 -2.06 0.00 0.00 37.83 35.55 1xsa s LYS 94 CO 0.58 -0.48 0.11 0.99 0.10 0.00 0.00 175.35 176.66 1xsa s THR 95 N -2.51 5.24 -0.03 3.79 2.01 -1.18 -3.54 115.64 119.42 1xsa s THR 95 Ca 0.19 0.11 0.01 0.00 0.31 0.00 0.00 61.69 62.31 1xsa s THR 95 Cb -0.01 -3.28 0.02 0.00 0.01 0.00 0.00 72.50 69.24 1xsa s THR 95 CO 0.02 0.60 -0.03 -0.69 -0.69 0.00 0.00 174.62 173.83 1xsa s VAL 96 N -0.88 0.37 -0.14 3.82 1.01 1.04 0.12 120.40 125.74 1xsa s VAL 96 Ca 0.14 -0.08 -0.04 0.00 0.00 0.00 0.00 61.98 62.00 1xsa s VAL 96 Cb -0.12 -0.39 -0.03 0.00 0.00 0.00 0.00 36.38 35.84 1xsa s VAL 96 CO 0.03 0.16 0.00 -0.63 0.00 0.00 0.00 175.10 174.67 1xsa s ILE 97 N 0.62 4.29 -0.15 2.22 1.01 -0.25 1.02 121.20 129.96 1xsa s ILE 97 Ca -0.07 -0.23 -0.00 0.00 0.00 0.00 0.00 60.65 60.35 1xsa s ILE 97 Cb -0.10 -2.87 -0.00 0.00 0.01 0.00 0.00 42.46 39.49 1xsa s ILE 97 CO -0.01 0.52 -0.14 -0.31 0.00 0.00 0.00 174.94 175.01 1xsa s TYR 98 N -0.07 2.80 0.10 3.97 1.51 -1.05 0.40 117.35 125.00 1xsa s TYR 98 Ca 0.04 -0.96 0.08 0.00 -1.01 0.00 0.00 57.07 55.23 1xsa s TYR 98 Cb -0.13 -1.89 -0.04 0.00 -0.11 0.00 0.00 41.96 39.79 1xsa s TYR 98 CO 0.02 -0.43 -0.18 -1.58 -1.11 0.00 0.00 175.55 172.27 1xsa s TRP 99 N 0.76 2.54 0.17 2.71 0.51 -1.12 -3.95 118.94 120.56 1xsa s TRP 99 Ca -0.06 -0.26 -0.30 0.00 -2.12 0.00 0.00 56.10 53.36 1xsa s TRP 99 Cb -0.15 -1.38 -0.07 0.00 -0.81 0.00 0.00 33.47 31.06 1xsa s TRP 99 CO 0.01 0.35 0.95 -0.51 -0.51 0.00 0.00 176.95 177.24 1xsa s LEU 100 N -1.96 4.57 -0.02 2.99 1.43 -1.25 0.18 118.68 124.62 1xsa s LEU 100 Ca 0.17 1.87 -0.03 0.00 -1.03 0.00 0.00 54.13 55.10 1xsa s LEU 100 Cb -0.11 -3.60 0.00 0.00 0.03 0.00 0.00 46.19 42.52 1xsa s LEU 100 CO 0.09 0.04 0.08 0.00 0.23 0.00 0.00 176.35 176.79 1xsa s ALA 101 N -0.57 -0.19 -0.05 4.21 0.00 0.12 -2.00 121.76 123.27 1xsa s ALA 101 Ca 0.44 0.06 0.04 0.00 0.00 0.00 0.00 51.96 52.50 1xsa s ALA 101 Cb -0.25 -0.06 -0.00 0.00 0.00 0.00 0.00 23.12 22.81 1xsa s ALA 101 CO 0.31 -0.09 -0.19 -2.00 0.00 0.00 0.00 175.76 173.79 1xsa s GLU 102 N -0.43 2.02 -0.34 0.00 2.56 -0.85 -1.48 118.70 120.18 1xsa s GLU 102 Ca -0.05 -0.66 -0.25 0.00 0.00 0.00 0.00 54.97 54.01 1xsa s GLU 102 Cb -0.03 -1.71 0.01 0.00 2.00 0.00 0.00 34.13 34.40 1xsa s GLU 102 CO 0.00 0.23 0.88 0.14 -0.56 0.00 0.00 175.26 175.96 1xsa s VAL 103 N 0.11 4.67 -1.17 3.70 -7.23 -1.18 -1.60 120.40 117.69 1xsa s VAL 103 Ca -0.07 1.24 0.17 0.00 -1.81 0.00 0.00 61.98 61.51 1xsa s VAL 103 Cb -0.13 -4.26 0.20 0.00 0.56 0.00 0.00 36.38 32.75 1xsa s VAL 103 CO 0.03 -0.40 1.51 2.29 -0.31 0.00 0.00 175.10 178.22 1xsa n LYS 104 N 6.52 0.10 -3.48 4.82 2.85 -0.42 -4.22 118.16 124.33 1xsa n LYS 104 Ca 0.06 0.18 -0.42 0.00 -1.05 0.00 0.00 58.31 57.08 1xsa n LYS 104 Cb 0.48 -1.50 -0.08 0.00 -0.65 0.00 0.00 35.03 33.28 1xsa n LYS 104 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1xsa s ASP 105 N -2.83 5.85 0.48 -5.58 -0.00 -1.26 -4.91 116.67 108.43 1xsa s ASP 105 Ca 0.11 -1.82 0.20 0.00 -0.00 0.00 0.00 52.55 51.05 1xsa s ASP 105 Cb 0.11 -2.07 1.22 0.00 -0.00 0.00 0.00 42.92 42.18 1xsa s ASP 105 CO 0.28 -0.73 1.97 0.22 -0.00 0.00 0.00 175.17 176.91 1xsa h TYR 106 N 8.58 0.24 -0.73 4.23 5.03 -1.97 0.42 116.97 132.77 1xsa h TYR 106 Ca -0.24 0.01 -0.32 0.00 2.58 0.00 0.00 58.73 60.76 1xsa h TYR 106 Cb 1.08 -0.07 -0.19 0.00 1.55 0.00 0.00 36.73 39.10 1xsa h TYR 106 CO 0.66 0.10 0.33 -0.40 -1.32 0.00 0.00 178.16 177.53 1xsa n ASP 107 N -4.43 3.85 -4.23 -2.11 3.85 -1.26 -5.02 116.55 107.20 1xsa n ASP 107 Ca 0.11 -3.48 -0.38 0.00 -0.71 0.00 0.00 54.79 50.33 1xsa n ASP 107 Cb 0.54 -0.75 0.02 0.00 -1.35 0.00 0.00 41.12 39.59 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -1.01 0.00 0.00 177.20 176.74 1xsa n VAL 108 N -0.78 0.30 -3.11 2.12 3.14 0.15 -4.83 118.33 115.32 1xsa n VAL 108 Ca 0.46 -0.49 -0.43 0.00 -2.96 0.00 0.00 64.34 60.91 1xsa n VAL 108 Cb 1.40 -0.11 -0.06 0.00 -1.06 0.00 0.00 33.84 34.01 1xsa n VAL 108 CO 0.00 0.00 0.00 -0.70 -6.46 0.00 0.00 176.83 169.67 1xsa s GLU 109 N -1.42 3.21 -1.04 1.45 2.56 -1.26 -4.98 118.70 117.21 1xsa s GLU 109 Ca 0.55 -0.60 -0.22 0.00 0.00 0.00 0.00 54.97 54.71 1xsa s GLU 109 Cb -0.42 -4.02 0.07 0.00 2.00 0.00 0.00 34.13 31.75 1xsa s GLU 109 CO 0.68 -1.14 1.44 0.42 -0.56 0.00 0.00 175.26 176.09 1xsa s ILE 110 N 2.83 4.08 -0.23 -3.70 -1.09 -1.26 -4.37 121.20 117.46 1xsa s ILE 110 Ca 0.20 -1.05 -0.17 0.00 -2.23 0.00 0.00 60.65 57.40 1xsa s ILE 110 Cb -0.16 -5.03 -0.03 0.00 -1.58 0.00 0.00 42.46 35.65 1xsa s ILE 110 CO 0.16 -1.88 0.44 -0.13 -1.23 0.00 0.00 174.94 172.30 1xsa s ARG 111 N 4.49 4.11 -0.43 2.79 0.52 0.36 -4.83 118.95 125.96 1xsa s ARG 111 Ca 0.45 0.23 -0.19 0.00 -0.52 0.00 0.00 55.73 55.70 1xsa s ARG 111 Cb -0.00 -3.60 0.02 0.00 0.52 0.00 0.00 34.95 31.89 1xsa s ARG 111 CO -0.08 -0.19 0.55 -0.51 0.02 0.00 0.00 175.30 175.09 1xsa s LEU 112 N 1.79 4.69 1.09 2.53 1.43 -1.24 0.11 118.68 129.08 1xsa s LEU 112 Ca 0.19 -0.52 -0.13 0.00 -1.03 0.00 0.00 54.13 52.65 1xsa s LEU 112 Cb -0.15 -2.56 0.24 0.00 0.03 0.00 0.00 46.19 43.75 1xsa s LEU 112 CO 0.09 -0.69 1.06 -0.55 0.23 0.00 0.00 176.35 176.48 1xsa s SER 113 N 1.94 1.69 -0.32 2.29 0.15 -0.74 -4.62 113.70 114.09 1xsa s SER 113 Ca 0.17 1.37 -0.16 0.00 0.70 0.00 0.00 55.95 58.04 1xsa s SER 113 Cb -0.16 -2.10 -0.17 0.00 -1.71 0.00 0.00 66.02 61.88 1xsa s SER 113 CO 0.16 -3.74 1.38 0.00 1.20 0.00 0.00 173.24 172.24 1xsa n HIS 114 N -4.60 0.27 0.00 3.44 1.44 -1.26 -2.60 115.22 111.91 1xsa n HIS 114 Ca 0.04 -0.18 0.00 0.00 -2.01 0.00 0.00 57.72 55.57 1xsa n HIS 114 Cb 0.56 -1.17 0.00 0.00 0.12 0.00 0.00 29.99 29.49 1xsa n HIS 114 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92 1xsa n GLU 115 N 6.28 0.00 -4.25 -1.40 1.02 -1.26 -5.13 120.64 115.89 1xsa n GLU 115 Ca 0.24 0.00 -0.17 0.00 -0.02 0.00 0.00 57.16 57.21 1xsa n GLU 115 Cb 0.42 0.00 -0.14 0.00 -0.02 0.00 0.00 31.44 31.70 1xsa n GLU 115 CO 0.00 0.00 0.00 -1.01 1.18 0.00 0.00 177.13 177.30 1xsa s HIS 116 N -0.86 0.74 -0.06 -0.32 3.76 -1.07 -4.31 115.29 113.16 1xsa s HIS 116 Ca 0.00 -0.22 0.09 0.00 -0.15 0.00 0.00 55.06 54.79 1xsa s HIS 116 Cb 0.00 -0.46 0.14 0.00 1.11 0.00 0.00 32.58 33.37 1xsa s HIS 116 CO 0.00 -0.02 1.04 1.04 -0.85 0.00 0.00 174.74 175.96 1xsa n GLN 117 N 2.53 1.70 -3.72 1.40 6.02 -1.22 -4.65 117.38 119.44 1xsa n GLN 117 Ca -0.15 -1.93 -0.12 0.00 -0.01 0.00 0.00 57.00 54.79 1xsa n GLN 117 Cb 0.57 -1.17 -0.12 0.00 1.02 0.00 0.00 30.24 30.54 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1xsa s ALA 118 N -1.79 -0.84 -0.13 -1.58 0.00 -1.20 -4.98 121.76 111.24 1xsa s ALA 118 Ca 0.16 1.24 -0.16 0.00 0.00 0.00 0.00 51.96 53.20 1xsa s ALA 118 Cb 0.14 -0.76 0.04 0.00 0.00 0.00 0.00 23.12 22.54 1xsa s ALA 118 CO 0.01 -0.22 0.43 1.52 0.00 0.00 0.00 175.76 177.51 1xsa s TYR 119 N 1.12 -0.44 0.03 0.00 1.13 -1.26 -0.10 117.35 117.83 1xsa s TYR 119 Ca -0.08 1.02 -0.06 0.00 -1.41 0.00 0.00 57.07 56.54 1xsa s TYR 119 Cb -0.08 0.17 -0.01 0.00 -1.10 0.00 0.00 41.96 40.94 1xsa s TYR 119 CO -0.09 -0.29 0.11 1.03 -2.51 0.00 0.00 175.55 173.80 1xsa s ARG 120 N -0.14 0.56 -0.49 -3.49 0.52 -1.04 -4.98 118.95 109.89 1xsa s ARG 120 Ca -0.03 -0.64 -0.12 0.00 -0.52 0.00 0.00 55.73 54.42 1xsa s ARG 120 Cb -0.03 0.22 0.12 0.00 0.52 0.00 0.00 34.95 35.78 1xsa s ARG 120 CO 0.02 -0.14 0.39 -1.58 0.02 0.00 0.00 175.30 174.01 1xsa s TRP 121 N -2.22 3.36 0.49 -0.53 0.52 -1.26 -2.38 118.94 116.92 1xsa s TRP 121 Ca -0.08 -1.62 0.02 0.00 0.02 0.00 0.00 56.10 54.44 1xsa s TRP 121 Cb -0.03 -3.53 -0.02 0.00 -1.15 0.00 0.00 33.47 28.74 1xsa s TRP 121 CO -0.03 -0.98 0.02 -0.51 0.02 0.00 0.00 176.95 175.47 1xsa s LEU 122 N 1.45 2.31 0.00 2.99 1.02 0.37 -4.75 118.68 122.08 1xsa s LEU 122 Ca 0.05 -1.63 -0.05 0.00 0.02 0.00 0.00 54.13 52.51 1xsa s LEU 122 Cb -0.27 -0.68 0.13 0.00 0.02 0.00 0.00 46.19 45.40 1xsa s LEU 122 CO 0.01 -0.82 0.86 0.61 0.02 0.00 0.00 176.35 177.03 1xsa n GLY 123 N -1.19 -0.20 0.06 -3.19 0.00 -1.26 0.47 105.19 99.87 1xsa n GLY 123 Ca -0.16 -1.88 -0.11 0.00 0.00 0.00 0.00 46.02 43.86 1xsa n GLY 123 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1xsa h LEU 124 N 0.00 -0.06 0.02 0.99 5.85 -1.95 0.19 115.31 120.36 1xsa h LEU 124 Ca -0.28 0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.46 1xsa h LEU 124 Cb 0.91 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.96 1xsa h LEU 124 CO 0.25 -0.02 -0.07 1.05 -0.34 0.00 0.00 178.44 179.31 1xsa h GLU 125 N -0.02 -0.13 -0.56 1.25 4.11 -1.99 0.61 114.58 117.86 1xsa h GLU 125 Ca 0.02 0.01 -0.05 0.00 0.07 0.00 0.00 59.36 59.41 1xsa h GLU 125 Cb 0.04 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.30 1xsa h GLU 125 CO -0.04 -0.09 0.15 1.49 0.07 0.00 0.00 179.01 180.59 1xsa h GLU 126 N -0.13 0.85 0.00 1.06 4.81 -1.91 -0.87 114.58 118.39 1xsa h GLU 126 Ca 0.02 -0.17 -0.07 0.00 -0.13 0.00 0.00 59.36 59.01 1xsa h GLU 126 Cb 0.15 -0.13 -0.01 0.00 0.63 0.00 0.00 28.75 29.39 1xsa h GLU 126 CO -0.05 0.76 -0.35 0.00 -0.73 0.00 0.00 179.01 178.63 1xsa h ALA 127 N 1.34 1.28 -0.44 2.92 0.00 0.08 -2.75 119.26 121.69 1xsa h ALA 127 Ca 0.18 -0.32 -0.10 0.00 0.00 0.00 0.00 54.91 54.67 1xsa h ALA 127 Cb 0.28 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1xsa h ALA 127 CO -0.00 0.44 -0.13 0.00 0.00 0.00 0.00 179.25 179.55 1xsa h GLN 129 N 0.69 0.37 -0.35 0.00 -0.00 -1.25 -2.14 115.11 112.43 1xsa h GLN 129 Ca 0.11 -0.15 -0.02 0.00 -0.00 0.00 0.00 58.65 58.58 1xsa h GLN 129 Cb 0.68 -0.02 -0.02 0.00 -0.00 0.00 0.00 27.48 28.13 1xsa h GLN 129 CO 0.05 0.65 0.14 -0.07 -0.00 0.00 0.00 178.83 179.60 1xsa h LEU 130 N 0.08 0.49 -0.30 0.06 3.38 -1.47 -2.99 115.31 114.55 1xsa h LEU 130 Ca 0.04 -0.17 0.00 0.00 0.09 0.00 0.00 57.88 57.85 1xsa h LEU 130 Cb 0.53 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 1xsa h LEU 130 CO 0.02 0.52 0.19 0.00 0.09 0.00 0.00 178.44 179.27 1xsa h ALA 131 N 0.98 0.39 0.00 1.53 0.00 -1.07 -3.35 119.26 117.74 1xsa h ALA 131 Ca 0.12 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1xsa h ALA 131 Cb 0.19 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1xsa h ALA 131 CO -0.01 -0.14 0.00 0.00 0.00 0.00 0.00 179.25 179.11 1xsa n GLN 132 N -4.86 0.00 -3.77 0.00 10.64 -0.81 -4.86 117.38 113.71 1xsa n GLN 132 Ca -0.01 0.00 -0.35 0.00 -1.83 0.00 0.00 57.00 54.80 1xsa n GLN 132 Cb 0.03 -4.30 -0.08 0.00 -0.86 0.00 0.00 30.24 25.04 1xsa n GLN 132 CO 0.00 0.00 0.00 -0.06 -1.83 0.00 0.00 177.06 175.17 1xsa s PHE 133 N -0.99 3.44 0.22 2.61 0.08 -1.26 -4.98 117.98 117.10 1xsa s PHE 133 Ca 0.00 0.36 -0.08 0.00 0.12 0.00 0.00 56.93 57.33 1xsa s PHE 133 Cb 0.00 -2.11 0.28 0.00 -0.57 0.00 0.00 43.02 40.62 1xsa s PHE 133 CO 0.00 0.38 1.83 -0.22 -0.10 0.00 0.00 175.22 177.10 1xsa h LYS 134 N 6.32 0.78 -0.39 0.44 3.64 -1.98 0.15 116.57 125.53 1xsa h LYS 134 Ca -0.44 -0.05 -0.05 0.00 -1.27 0.00 0.00 60.65 58.85 1xsa h LYS 134 Cb 1.17 -0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 32.80 1xsa h LYS 134 CO 0.72 0.52 0.06 0.93 -2.27 0.00 0.00 179.45 179.41 1xsa h GLU 135 N 0.80 0.66 -0.14 1.90 4.39 -1.94 -0.90 114.58 119.35 1xsa h GLU 135 Ca 0.33 -0.18 -0.01 0.00 0.34 0.00 0.00 59.36 59.84 1xsa h GLU 135 Cb 0.19 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 28.75 1xsa h GLU 135 CO -0.18 0.71 0.04 0.52 -1.16 0.00 0.00 179.01 178.94 1xsa h MET 136 N 0.50 0.22 -0.53 2.33 2.86 -1.78 1.89 114.93 120.42 1xsa h MET 136 Ca 0.12 -0.05 0.06 0.00 -2.06 0.00 0.00 59.70 57.77 1xsa h MET 136 Cb 0.38 -0.03 -0.05 0.00 0.06 0.00 0.00 31.60 31.95 1xsa h MET 136 CO 0.01 0.37 0.25 0.87 1.06 0.00 0.00 176.91 179.46 1xsa h LYS 137 N 0.03 0.46 -0.11 1.72 1.57 -0.66 0.60 116.57 120.18 1xsa h LYS 137 Ca 0.04 -0.03 -0.05 0.00 -1.87 0.00 0.00 60.65 58.74 1xsa h LYS 137 Cb 0.25 -0.10 -0.00 0.00 0.08 0.00 0.00 32.23 32.45 1xsa h LYS 137 CO -0.00 0.30 -0.14 0.00 -0.57 0.00 0.00 179.45 179.04 1xsa h ALA 138 N 1.31 0.17 -0.67 3.86 0.00 -0.86 0.27 119.26 123.34 1xsa h ALA 138 Ca 0.24 -0.33 0.06 0.00 0.00 0.00 0.00 54.91 54.88 1xsa h ALA 138 Cb 0.20 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.90 1xsa h ALA 138 CO -0.20 0.05 0.38 0.00 0.00 0.00 0.00 179.25 179.48 1xsa h ALA 139 N 0.57 0.90 -0.52 0.00 0.00 0.35 2.40 119.26 122.95 1xsa h ALA 139 Ca 0.01 0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 1xsa h ALA 139 Cb 0.69 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 1xsa h ALA 139 CO 0.03 0.07 -0.02 -0.07 0.00 0.00 0.00 179.25 179.26 1xsa h LEU 140 N 0.70 0.91 -0.07 0.00 3.38 0.27 1.11 115.31 121.62 1xsa h LEU 140 Ca 0.30 -0.31 -0.02 0.00 0.09 0.00 0.00 57.88 57.93 1xsa h LEU 140 Cb 0.17 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 40.67 1xsa h LEU 140 CO -0.17 1.01 -0.03 -0.61 0.09 0.00 0.00 178.44 178.72 1xsa h GLN 141 N 0.80 0.15 -0.30 1.13 4.15 0.11 0.54 115.11 121.68 1xsa h GLN 141 Ca 0.14 -0.06 -0.09 0.00 0.77 0.00 0.00 58.65 59.42 1xsa h GLN 141 Cb 0.55 -0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.22 1xsa h GLN 141 CO 0.03 0.51 -0.17 0.93 -1.93 0.00 0.00 178.83 178.20 1xsa h GLU 142 N -0.22 0.55 -0.48 1.69 5.08 0.41 -2.20 114.58 119.41 1xsa h GLU 142 Ca 0.02 -0.18 -0.01 0.00 -1.00 0.00 0.00 59.36 58.18 1xsa h GLU 142 Cb 0.47 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.65 1xsa h GLU 142 CO 0.01 0.70 0.25 0.78 -1.00 0.00 0.00 179.01 179.74 1xsa h GLY 143 N 0.97 0.73 1.71 -3.84 0.00 0.15 -1.84 103.07 100.96 1xsa h GLY 143 Ca 0.08 -0.35 -0.02 0.00 0.00 0.00 0.00 47.33 47.04 1xsa h GLY 143 CO 0.04 0.33 0.07 0.45 0.00 0.00 0.00 176.54 177.43 1xsa h HIS 144 N 0.63 0.37 -0.08 5.60 3.86 -0.48 -2.76 115.15 122.30 1xsa h HIS 144 Ca 0.17 -0.01 0.03 0.00 -1.16 0.00 0.00 60.37 59.39 1xsa h HIS 144 Cb 0.09 -0.12 -0.03 0.00 1.06 0.00 0.00 27.41 28.41 1xsa h HIS 144 CO -0.01 0.33 -0.08 0.37 0.86 0.00 0.00 177.93 179.40 1xsa h GLN 145 N 0.37 -0.10 -0.40 2.45 4.15 -0.73 -1.69 115.11 119.17 1xsa h GLN 145 Ca 0.09 0.01 -0.00 0.00 0.77 0.00 0.00 58.65 59.51 1xsa h GLN 145 Cb 0.14 0.02 -0.02 0.00 0.21 0.00 0.00 27.48 27.83 1xsa h GLN 145 CO -0.00 -0.07 0.23 0.35 -1.93 0.00 0.00 178.83 177.41 1xsa h PHE 146 N -0.10 0.54 -0.88 3.99 3.04 -1.37 -2.22 116.94 119.93 1xsa h PHE 146 Ca 0.06 -0.01 0.17 0.00 3.98 0.00 0.00 57.97 62.17 1xsa h PHE 146 Cb 0.19 -0.17 -0.10 0.00 2.56 0.00 0.00 35.95 38.42 1xsa h PHE 146 CO -0.19 0.40 0.46 -0.07 -2.02 0.00 0.00 178.31 176.89 1xsa h LEU 147 N 0.52 0.54 -1.85 0.59 3.38 -1.22 1.11 115.31 118.38 1xsa h LEU 147 Ca 0.14 0.10 -0.03 0.00 0.09 0.00 0.00 57.88 58.19 1xsa h LEU 147 Cb 0.02 0.02 -0.00 0.00 0.09 0.00 0.00 40.66 40.79 1xsa h LEU 147 CO -0.03 0.19 -0.12 0.00 0.09 0.00 0.00 178.44 178.58 1xsa n SER 149 N -4.18 0.15 0.00 0.00 7.64 0.38 -4.06 113.62 113.56 1xsa n SER 149 Ca -0.02 -1.14 0.00 0.00 1.01 0.00 0.00 58.87 58.71 1xsa n SER 149 Cb 0.20 -0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.40 1xsa n SER 149 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 1xsa n ILE 150 N -0.83 0.00 0.86 0.44 5.41 0.12 -4.93 119.36 120.42 1xsa n ILE 150 Ca 0.21 0.00 0.05 0.00 1.00 0.00 0.00 62.75 64.01 1xsa n ILE 150 Cb 0.12 0.00 0.14 0.00 -0.71 0.00 0.00 39.64 39.20 1xsa n ILE 150 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1xsa n GLU 151 N 0.00 1.89 0.01 0.38 1.02 -1.26 -3.84 120.64 118.84 1xsa n GLU 151 Ca 0.00 -1.16 -0.05 0.00 -0.02 0.00 0.00 57.16 55.93 1xsa n GLU 151 Cb 0.00 -1.35 0.15 0.00 -0.02 0.00 0.00 31.44 30.22 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1xsa h ALA 152 N 3.43 0.97 -0.03 0.62 0.00 -1.82 -3.52 119.26 118.92 1xsa h ALA 152 Ca 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 54.91 54.51 1xsa h ALA 152 Cb 0.55 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1xsa h ALA 152 CO 0.04 0.61 0.00 -0.11 0.00 0.00 0.00 179.25 179.79