#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsa s PRO 2 N 0.00 3.86 0.88 1.61 0.04 -1.26 -4.72 135.00 135.41 1xsa s PRO 2 Ca 0.00 1.61 0.00 0.00 0.04 0.00 0.00 61.00 62.65 1xsa s PRO 2 Cb 0.00 -2.37 0.00 0.00 0.04 0.00 0.00 34.50 32.17 1xsa s PRO 2 CO 0.00 -0.42 0.00 1.28 0.04 0.00 0.00 177.00 177.90 1xsa n LEU 3 N -0.50 0.00 -0.19 -3.56 4.77 -1.26 -1.20 117.00 115.07 1xsa n LEU 3 Ca 0.07 0.00 0.21 0.00 -0.03 0.00 0.00 56.01 56.26 1xsa n LEU 3 Cb 0.49 0.00 0.58 0.00 -2.33 0.00 0.00 43.42 42.16 1xsa n LEU 3 CO 0.45 -0.14 1.22 1.23 -1.33 0.00 0.00 177.39 178.83 1xsa h GLY 4 N 0.00 0.56 0.00 -0.72 0.00 -1.88 -3.47 103.07 97.57 1xsa h GLY 4 Ca 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 47.33 47.21 1xsa h GLY 4 CO 0.00 0.01 0.00 1.44 0.00 0.00 0.00 176.54 177.99 1xsa n SER 5 N -4.44 0.00 -4.92 0.19 7.64 -0.34 -4.69 113.62 107.06 1xsa n SER 5 Ca 0.17 0.00 -0.26 0.00 1.01 0.00 0.00 58.87 59.79 1xsa n SER 5 Cb 0.71 0.00 0.02 0.00 -1.01 0.00 0.00 64.21 63.94 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 0.00 3.03 0.00 1.43 1.00 -1.26 -4.15 119.30 119.35 1xsa s MET 6 Ca 0.00 -0.04 -0.22 0.00 0.00 0.00 0.00 55.69 55.43 1xsa s MET 6 Cb 0.00 -2.32 -0.05 0.00 0.00 0.00 0.00 34.83 32.45 1xsa s MET 6 CO 0.00 -0.57 0.64 0.00 0.00 0.00 0.00 175.02 175.09 1xsa s ALA 7 N -2.90 3.45 0.00 3.03 0.00 -1.26 -4.93 121.76 119.15 1xsa s ALA 7 Ca 0.52 0.09 0.00 0.00 0.00 0.00 0.00 51.96 52.58 1xsa s ALA 7 Cb -0.10 -2.81 0.00 0.00 0.00 0.00 0.00 23.12 20.20 1xsa s ALA 7 CO 0.44 0.13 0.00 1.28 0.00 0.00 0.00 175.76 177.61 1xsa n LEU 8 N 2.80 0.00 -4.34 0.00 4.77 -1.26 -4.96 117.00 114.00 1xsa n LEU 8 Ca -0.06 0.00 -0.37 0.00 -0.03 0.00 0.00 56.01 55.56 1xsa n LEU 8 Cb 0.51 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.47 1xsa n LEU 8 CO 0.45 -0.40 -0.29 -0.60 -1.33 0.00 0.00 177.39 175.21 1xsa s ARG 9 N -0.80 3.17 0.45 3.23 3.52 -1.25 0.17 118.95 127.43 1xsa s ARG 9 Ca 0.00 -0.79 0.07 0.00 -0.13 0.00 0.00 55.73 54.87 1xsa s ARG 9 Cb 0.00 -3.31 -0.02 0.00 -1.56 0.00 0.00 34.95 30.06 1xsa s ARG 9 CO 0.00 -0.39 0.31 0.00 -0.81 0.00 0.00 175.30 174.41 1xsa s ALA 10 N 1.50 3.98 -0.03 6.12 0.00 0.39 -2.25 121.76 131.47 1xsa s ALA 10 Ca 0.03 -1.80 -0.05 0.00 0.00 0.00 0.00 51.96 50.14 1xsa s ALA 10 Cb -0.17 -0.69 0.01 0.00 0.00 0.00 0.00 23.12 22.27 1xsa s ALA 10 CO 0.02 -0.26 0.13 0.00 0.00 0.00 0.00 175.76 175.65 1xsa s GLY 12 N -0.53 1.60 -0.15 0.00 0.00 0.39 -2.28 107.32 106.35 1xsa s GLY 12 Ca -0.06 -1.63 0.00 0.00 0.00 0.00 0.00 44.72 43.03 1xsa s GLY 12 CO 0.01 -1.17 -0.16 1.08 0.00 0.00 0.00 173.10 172.86 1xsa s LEU 13 N -3.23 2.47 -0.97 0.66 1.43 -1.23 -1.79 118.68 116.01 1xsa s LEU 13 Ca 0.34 -0.47 -0.24 0.00 -1.03 0.00 0.00 54.13 52.74 1xsa s LEU 13 Cb 0.02 -1.56 -0.04 0.00 0.03 0.00 0.00 46.19 44.64 1xsa s LEU 13 CO 0.19 0.09 1.89 -0.63 0.23 0.00 0.00 176.35 178.13 1xsa s ILE 14 N 0.77 3.53 0.15 -0.59 -1.09 1.89 -4.66 121.20 121.20 1xsa s ILE 14 Ca -0.06 -0.54 -0.29 0.00 -2.23 0.00 0.00 60.65 57.53 1xsa s ILE 14 Cb -0.15 -4.24 -0.07 0.00 -1.58 0.00 0.00 42.46 36.42 1xsa s ILE 14 CO 0.01 -1.08 0.91 -0.63 -1.23 0.00 0.00 174.94 172.92 1xsa s ILE 15 N 9.59 4.39 0.07 2.92 1.01 -1.26 -1.27 121.20 136.64 1xsa s ILE 15 Ca 0.67 1.99 -0.20 0.00 0.00 0.00 0.00 60.65 63.12 1xsa s ILE 15 Cb -0.05 -4.28 0.04 0.00 0.01 0.00 0.00 42.46 38.18 1xsa s ILE 15 CO 0.01 0.40 0.46 0.72 0.00 0.00 0.00 174.94 176.53 1xsa s PHE 16 N -0.46 -0.33 -0.06 3.97 -0.12 -0.70 -2.16 117.98 118.12 1xsa s PHE 16 Ca 0.43 0.25 0.03 0.00 -0.05 0.00 0.00 56.93 57.59 1xsa s PHE 16 Cb -0.24 0.29 0.01 0.00 -0.63 0.00 0.00 43.02 42.45 1xsa s PHE 16 CO 0.29 -0.64 -0.13 0.50 -0.05 0.00 0.00 175.22 175.20 1xsa s ARG 17 N -2.81 1.60 -0.14 1.99 6.06 -0.78 -3.23 118.95 121.65 1xsa s ARG 17 Ca -0.03 -0.43 -0.13 0.00 -2.50 0.00 0.00 55.73 52.64 1xsa s ARG 17 Cb -0.00 -1.36 -0.05 0.00 0.06 0.00 0.00 34.95 33.61 1xsa s ARG 17 CO -0.05 0.08 0.29 -0.98 -2.50 0.00 0.00 175.30 172.14 1xsa s ARG 18 N 0.49 4.17 0.71 5.12 1.70 -1.25 -1.81 118.95 128.08 1xsa s ARG 18 Ca -0.11 0.11 0.02 0.00 -0.47 0.00 0.00 55.73 55.27 1xsa s ARG 18 Cb -0.14 -3.39 0.14 0.00 -0.57 0.00 0.00 34.95 30.99 1xsa s ARG 18 CO 0.03 0.32 0.97 0.00 -1.08 0.00 0.00 175.30 175.54 1xsa h LEU 20 N 0.00 0.87 -7.32 0.00 3.38 -1.98 -3.46 115.31 106.80 1xsa h LEU 20 Ca -0.32 -0.11 0.14 0.00 0.09 0.00 0.00 57.88 57.68 1xsa h LEU 20 Cb 1.24 -0.22 -0.12 0.00 0.09 0.00 0.00 40.66 41.65 1xsa h LEU 20 CO 0.37 0.76 0.48 -0.51 0.09 0.00 0.00 178.44 179.63 1xsa s ILE 21 N -5.50 0.00 0.40 1.22 1.10 -1.26 -5.04 121.20 112.13 1xsa s ILE 21 Ca -0.11 -0.32 -0.26 0.00 -0.51 0.00 0.00 60.65 59.44 1xsa s ILE 21 Cb 0.16 -1.49 -0.10 0.00 0.15 0.00 0.00 42.46 41.18 1xsa s ILE 21 CO 0.80 0.00 1.34 -2.65 -2.11 0.00 0.00 174.94 172.32 1xsa n PRO 22 N -0.36 2.16 0.00 3.50 -0.02 -1.26 -4.24 135.00 134.77 1xsa n PRO 22 Ca -0.08 0.76 0.00 0.00 -2.02 0.00 0.00 63.50 62.17 1xsa n PRO 22 Cb 0.61 -2.46 0.00 0.00 -0.02 0.00 0.00 33.50 31.63 1xsa n PRO 22 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1xsa n LYS 23 N 0.18 0.00 -0.11 -0.52 4.76 -1.26 -4.89 118.16 116.32 1xsa n LYS 23 Ca 0.05 0.00 -0.13 0.00 -2.87 0.00 0.00 58.31 55.36 1xsa n LYS 23 Cb 0.39 0.00 -0.15 0.00 -1.84 0.00 0.00 35.03 33.43 1xsa n LYS 23 CO 0.00 0.00 0.00 1.33 -1.37 0.00 0.00 177.40 177.36 1xsa n VAL 24 N 0.00 1.43 -0.15 -0.18 0.24 -1.26 -4.87 118.33 113.53 1xsa n VAL 24 Ca 0.00 -0.77 0.00 0.00 -2.04 0.00 0.00 64.34 61.53 1xsa n VAL 24 Cb 0.00 -0.77 0.00 0.00 -1.47 0.00 0.00 33.84 31.60 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.90 -2.14 0.00 0.00 176.83 173.79 1xsa n ASP 25 N -2.92 0.00 -0.02 -1.34 3.85 -1.26 -4.94 116.55 109.93 1xsa n ASP 25 Ca -0.37 -0.08 0.15 0.00 -0.71 0.00 0.00 54.79 53.79 1xsa n ASP 25 Cb 1.11 0.00 0.81 0.00 -1.35 0.00 0.00 41.12 41.68 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 -1.01 0.00 0.00 177.20 176.78 1xsa n ASN 26 N 0.00 0.07 -1.26 -1.12 3.02 -1.26 -4.91 115.26 109.81 1xsa n ASN 26 Ca 0.00 -0.49 0.14 0.00 -0.03 0.00 0.00 54.58 54.20 1xsa n ASN 26 Cb 0.02 -0.16 -0.07 0.00 -0.61 0.00 0.00 39.78 38.95 1xsa n ASN 26 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1xsa n ASN 27 N -1.13 -6.30 0.26 6.41 5.03 -1.26 -4.17 115.26 114.09 1xsa n ASN 27 Ca 0.18 1.10 0.11 0.00 0.87 0.00 0.00 54.58 56.84 1xsa n ASN 27 Cb 0.20 -4.24 0.70 0.00 -1.02 0.00 0.00 39.78 35.42 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 -1.35 1.48 -3.00 5.41 0.00 -1.88 -3.41 119.26 116.50 1xsa h ALA 28 Ca -0.14 -0.10 -0.62 0.00 0.00 0.00 0.00 54.91 54.05 1xsa h ALA 28 Cb 1.13 -0.02 -0.10 0.00 0.00 0.00 0.00 17.79 18.81 1xsa h ALA 28 CO 0.06 0.13 -0.44 0.42 0.00 0.00 0.00 179.25 179.42 1xsa s ILE 29 N -4.45 5.40 0.11 0.00 -1.09 -1.26 0.30 121.20 120.21 1xsa s ILE 29 Ca -0.04 0.30 0.03 0.00 -2.23 0.00 0.00 60.65 58.71 1xsa s ILE 29 Cb 0.14 -3.49 -0.04 0.00 -1.58 0.00 0.00 42.46 37.50 1xsa s ILE 29 CO 0.61 0.50 -0.09 -1.61 -1.23 0.00 0.00 174.94 173.12 1xsa s GLU 30 N -0.16 0.88 -0.01 2.79 2.02 -0.75 -4.55 118.70 118.93 1xsa s GLU 30 Ca 0.13 -1.25 0.02 0.00 0.02 0.00 0.00 54.97 53.89 1xsa s GLU 30 Cb -0.12 -0.48 -0.03 0.00 0.10 0.00 0.00 34.13 33.59 1xsa s GLU 30 CO 0.02 0.06 -0.05 -0.06 0.02 0.00 0.00 175.26 175.25 1xsa s PHE 31 N -2.84 2.95 -0.37 1.61 0.08 0.99 -1.86 117.98 118.53 1xsa s PHE 31 Ca 0.09 0.01 -0.12 0.00 0.12 0.00 0.00 56.93 57.03 1xsa s PHE 31 Cb -0.00 -1.65 0.02 0.00 -0.57 0.00 0.00 43.02 40.82 1xsa s PHE 31 CO -0.01 0.39 0.22 -1.17 -0.10 0.00 0.00 175.22 174.56 1xsa s LEU 32 N -1.35 4.73 0.33 -0.37 2.96 -0.92 -0.83 118.68 123.24 1xsa s LEU 32 Ca 0.17 -0.91 0.08 0.00 -0.22 0.00 0.00 54.13 53.25 1xsa s LEU 32 Cb -0.11 -2.05 -0.04 0.00 0.50 0.00 0.00 46.19 44.48 1xsa s LEU 32 CO 0.07 -0.37 0.15 -0.76 -1.32 0.00 0.00 176.35 174.12 1xsa s LEU 33 N 1.59 3.30 -0.02 -0.68 1.43 -1.08 -4.70 118.68 118.53 1xsa s LEU 33 Ca 0.03 -0.73 0.05 0.00 -1.03 0.00 0.00 54.13 52.45 1xsa s LEU 33 Cb -0.19 -1.80 -0.01 0.00 0.03 0.00 0.00 46.19 44.22 1xsa s LEU 33 CO 0.07 -0.28 -0.16 -0.76 0.23 0.00 0.00 176.35 175.45 1xsa s LEU 34 N -3.85 2.00 -0.33 1.79 1.43 0.16 -2.60 118.68 117.28 1xsa s LEU 34 Ca 0.38 -0.29 -0.10 0.00 -1.03 0.00 0.00 54.13 53.08 1xsa s LEU 34 Cb -0.03 -0.83 -0.00 0.00 0.03 0.00 0.00 46.19 45.35 1xsa s LEU 34 CO 0.23 0.18 0.18 -1.58 0.23 0.00 0.00 176.35 175.59 1xsa s GLN 35 N -0.27 3.25 -0.08 1.70 0.74 0.49 0.32 119.66 125.81 1xsa s GLN 35 Ca 0.04 -0.78 -0.30 0.00 0.05 0.00 0.00 55.36 54.37 1xsa s GLN 35 Cb -0.07 -3.64 -0.02 0.00 1.10 0.00 0.00 33.01 30.38 1xsa s GLN 35 CO -0.00 -0.48 1.12 0.00 -0.55 0.00 0.00 175.29 175.38 1xsa s ALA 36 N 1.62 3.47 -1.16 1.58 0.00 -0.93 -2.99 121.76 123.35 1xsa s ALA 36 Ca 0.04 0.51 0.22 0.00 0.00 0.00 0.00 51.96 52.73 1xsa s ALA 36 Cb -0.18 -3.49 -0.09 0.00 0.00 0.00 0.00 23.12 19.37 1xsa s ALA 36 CO 0.07 -0.72 1.00 0.45 0.00 0.00 0.00 175.76 176.56 1xsa n SER 37 N 5.20 1.08 -0.25 0.00 2.88 -1.26 -3.19 113.62 118.07 1xsa n SER 37 Ca 0.10 -0.98 0.11 0.00 -1.33 0.00 0.00 58.87 56.78 1xsa n SER 37 Cb 0.47 0.82 0.54 0.00 -0.75 0.00 0.00 64.21 65.30 1xsa n SER 37 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 1xsa n ASP 38 N -1.28 0.77 0.05 -3.46 3.85 -1.26 -4.18 116.55 111.04 1xsa n ASP 38 Ca 0.05 -1.47 0.00 0.00 -0.71 0.00 0.00 54.79 52.66 1xsa n ASP 38 Cb 0.35 -0.04 0.00 0.00 -1.35 0.00 0.00 41.12 40.08 1xsa n ASP 38 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 1xsa n GLY 39 N 0.99 -0.09 0.00 6.12 0.00 -1.26 -5.14 105.19 105.81 1xsa n GLY 39 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 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 -3.26 0.00 -3.19 -0.61 -6.64 -1.19 -5.06 119.36 99.41 1xsa n ILE 40 Ca 0.00 0.00 -0.22 0.00 -1.77 0.00 0.00 62.75 60.76 1xsa n ILE 40 Cb 0.12 0.00 -0.05 0.00 -1.44 0.00 0.00 39.64 38.26 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 0.02 -4.80 4.28 8.25 -1.25 -4.09 115.22 117.63 1xsa n HIS 41 Ca 0.00 -3.68 -0.32 0.00 -0.26 0.00 0.00 57.72 53.46 1xsa n HIS 41 Cb 0.00 -0.38 -0.13 0.00 1.12 0.00 0.00 29.99 30.60 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 -1.74 2.61 0.04 4.41 -3.43 -1.26 -4.97 115.29 110.95 1xsa s HIS 42 Ca 0.37 -0.22 -0.11 0.00 -0.80 0.00 0.00 55.06 54.30 1xsa s HIS 42 Cb 0.24 -1.54 -0.06 0.00 -1.43 0.00 0.00 32.58 29.80 1xsa s HIS 42 CO -0.10 0.20 0.37 -1.58 -2.00 0.00 0.00 174.74 171.64 1xsa s TRP 43 N -0.83 3.62 -0.13 0.38 0.52 -1.26 -2.19 118.94 119.05 1xsa s TRP 43 Ca 0.13 0.80 -0.30 0.00 0.02 0.00 0.00 56.10 56.75 1xsa s TRP 43 Cb -0.11 -2.16 0.12 0.00 -1.15 0.00 0.00 33.47 30.17 1xsa s TRP 43 CO 0.03 0.58 0.95 -0.08 0.02 0.00 0.00 176.95 178.45 1xsa s THR 44 N -1.28 0.00 0.77 2.01 -1.32 0.15 -4.70 115.64 111.27 1xsa s THR 44 Ca 0.29 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.66 1xsa s THR 44 Cb -0.14 -1.00 0.05 0.00 -1.51 0.00 0.00 72.50 69.90 1xsa s THR 44 CO 0.16 0.00 1.08 -2.16 -2.21 0.00 0.00 174.62 171.49 1xsa s PRO 45 N -1.34 2.28 -0.77 7.08 0.04 -1.26 0.41 135.00 141.44 1xsa s PRO 45 Ca -0.02 0.87 -0.25 0.00 0.04 0.00 0.00 61.00 61.64 1xsa s PRO 45 Cb -0.00 -1.92 -0.07 0.00 0.04 0.00 0.00 34.50 32.54 1xsa s PRO 45 CO 0.01 -1.54 2.11 -1.25 0.04 0.00 0.00 177.00 176.38 1xsa s PRO 46 N -5.04 2.25 0.02 0.56 0.04 -1.26 -4.83 135.00 126.73 1xsa s PRO 46 Ca 0.60 0.28 0.02 0.00 0.04 0.00 0.00 61.00 61.94 1xsa s PRO 46 Cb -0.15 -4.81 -0.01 0.00 0.04 0.00 0.00 34.50 29.56 1xsa s PRO 46 CO 0.55 -3.56 -0.07 -1.59 0.04 0.00 0.00 177.00 172.38 1xsa s LYS 47 N 7.68 0.49 0.11 4.56 -2.85 -1.26 -3.56 119.74 124.91 1xsa s LYS 47 Ca 0.79 -0.43 0.03 0.00 -1.00 0.00 0.00 55.97 55.35 1xsa s LYS 47 Cb -0.11 -0.39 -0.04 0.00 -2.06 0.00 0.00 37.83 35.23 1xsa s LYS 47 CO 0.08 0.09 -0.08 0.20 0.10 0.00 0.00 175.35 175.75 1xsa s GLY 48 N -0.73 0.86 1.06 0.59 0.00 -0.97 -4.92 107.32 103.21 1xsa s GLY 48 Ca -0.03 -1.38 -0.12 0.00 0.00 0.00 0.00 44.72 43.19 1xsa s GLY 48 CO 0.00 -1.49 1.07 -1.58 0.00 0.00 0.00 173.10 171.10 1xsa s HIS 49 N -3.49 1.65 -0.19 1.90 2.46 -1.26 -1.78 115.29 114.58 1xsa s HIS 49 Ca 0.13 1.27 -0.09 0.00 0.47 0.00 0.00 55.06 56.84 1xsa s HIS 49 Cb 0.04 -3.17 -0.05 0.00 -0.13 0.00 0.00 32.58 29.27 1xsa s HIS 49 CO -0.03 -3.33 0.11 0.54 -2.47 0.00 0.00 174.74 169.55 1xsa s VAL 50 N -2.64 5.19 0.68 0.89 0.11 -0.96 -4.74 120.40 118.94 1xsa s VAL 50 Ca 0.67 0.11 -0.05 0.00 -2.93 0.00 0.00 61.98 59.78 1xsa s VAL 50 Cb -0.23 -3.36 0.06 0.00 -1.53 0.00 0.00 36.38 31.33 1xsa s VAL 50 CO 0.61 0.45 0.97 -0.70 -3.33 0.00 0.00 175.10 173.11 1xsa s GLU 51 N 0.34 2.22 0.00 1.54 2.12 -1.26 -4.74 118.70 118.92 1xsa s GLU 51 Ca 0.06 -0.38 0.00 0.00 0.36 0.00 0.00 54.97 55.02 1xsa s GLU 51 Cb -0.11 -2.23 0.00 0.00 0.26 0.00 0.00 34.13 32.05 1xsa s GLU 51 CO -0.01 -1.17 0.77 -0.35 -0.54 0.00 0.00 175.26 173.96 1xsa n PRO 52 N -2.82 0.79 0.00 4.30 -0.04 -1.26 -3.19 135.00 132.78 1xsa n PRO 52 Ca 0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.54 1xsa n PRO 52 Cb 0.60 -1.02 0.00 0.00 -0.04 0.00 0.00 33.50 33.04 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 0.28 0.00 3.92 0.55 0.00 -1.26 -5.07 105.19 103.61 1xsa n GLY 53 Ca 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.76 1xsa n GLY 53 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1xsa s GLU 54 N -1.65 3.54 0.71 1.61 -1.05 -1.19 -5.09 118.70 115.57 1xsa s GLU 54 Ca 0.00 -0.05 -0.02 0.00 -0.15 0.00 0.00 54.97 54.74 1xsa s GLU 54 Cb 0.00 -2.53 0.11 0.00 -0.44 0.00 0.00 34.13 31.27 1xsa s GLU 54 CO 0.00 0.01 0.99 0.34 0.95 0.00 0.00 175.26 177.55 1xsa s ASP 55 N -3.93 4.44 0.02 0.83 3.68 -1.26 -4.55 116.67 115.89 1xsa s ASP 55 Ca 0.44 -0.15 -0.25 0.00 2.13 0.00 0.00 52.55 54.71 1xsa s ASP 55 Cb -0.10 -0.31 -0.14 0.00 -1.45 0.00 0.00 42.92 40.92 1xsa s ASP 55 CO 0.39 -1.79 1.13 0.44 0.13 0.00 0.00 175.17 175.47 1xsa h ASP 56 N -0.54 -0.76 -0.57 -0.34 3.32 -1.98 0.32 116.42 115.88 1xsa h ASP 56 Ca -0.39 0.03 -0.08 0.00 0.02 0.00 0.00 57.03 56.61 1xsa h ASP 56 Cb 1.27 0.20 -0.02 0.00 0.22 0.00 0.00 39.33 41.00 1xsa h ASP 56 CO 0.44 -0.44 0.04 0.25 -1.72 0.00 0.00 179.24 177.81 1xsa h LEU 57 N -1.11 0.94 -1.51 1.55 5.85 -1.96 -1.25 115.31 117.83 1xsa h LEU 57 Ca -0.09 -0.29 0.09 0.00 0.84 0.00 0.00 57.88 58.43 1xsa h LEU 57 Cb 0.69 -0.25 -0.04 0.00 0.37 0.00 0.00 40.66 41.42 1xsa h LEU 57 CO 0.15 1.00 0.45 -0.33 -0.34 0.00 0.00 178.44 179.36 1xsa h GLU 58 N 0.86 0.54 -0.39 1.25 4.39 -1.94 0.73 114.58 120.03 1xsa h GLU 58 Ca 0.17 -0.03 -0.07 0.00 0.34 0.00 0.00 59.36 59.76 1xsa h GLU 58 Cb 0.49 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 29.00 1xsa h GLU 58 CO 0.02 0.36 -0.04 1.15 -1.16 0.00 0.00 179.01 179.34 1xsa h THR 59 N 0.55 1.27 -0.19 1.13 2.02 0.60 0.62 112.91 118.91 1xsa h THR 59 Ca 0.31 -1.08 -0.00 0.00 0.77 0.00 0.00 66.41 66.41 1xsa h THR 59 Cb 0.47 1.19 -0.01 0.00 -1.74 0.00 0.00 68.15 68.06 1xsa h THR 59 CO -0.10 0.36 0.10 0.00 0.37 0.00 0.00 175.52 176.25 1xsa h ALA 60 N 0.86 0.24 -0.76 6.16 0.00 0.54 0.55 119.26 126.86 1xsa h ALA 60 Ca 0.10 -0.06 0.02 0.00 0.00 0.00 0.00 54.91 54.97 1xsa h ALA 60 Cb 0.53 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 1xsa h ALA 60 CO 0.03 -0.22 0.50 -0.07 0.00 0.00 0.00 179.25 179.49 1xsa h LEU 61 N 0.20 0.85 0.07 0.00 3.38 0.55 1.44 115.31 121.79 1xsa h LEU 61 Ca 0.07 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.02 1xsa h LEU 61 Cb 0.08 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.62 1xsa h LEU 61 CO -0.01 0.60 -0.03 -0.09 0.09 0.00 0.00 178.44 179.00 1xsa h ARG 62 N 0.99 -0.09 -0.01 1.13 2.43 0.14 -2.95 114.38 116.04 1xsa h ARG 62 Ca 0.29 0.01 -0.12 0.00 -0.81 0.00 0.00 59.98 59.34 1xsa h ARG 62 Cb -0.06 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 29.49 1xsa h ARG 62 CO -0.07 0.18 -0.55 0.00 -1.51 0.00 0.00 179.97 178.02 1xsa h ALA 63 N 0.56 1.07 -0.69 2.80 0.00 0.70 -2.06 119.26 121.65 1xsa h ALA 63 Ca -0.01 -0.51 0.12 0.00 0.00 0.00 0.00 54.91 54.52 1xsa h ALA 63 Cb 0.31 -0.09 -0.09 0.00 0.00 0.00 0.00 17.79 17.92 1xsa h ALA 63 CO 0.01 0.69 0.26 1.15 0.00 0.00 0.00 179.25 181.37 1xsa h THR 64 N 0.01 0.70 0.03 0.00 2.02 0.21 0.93 112.91 116.82 1xsa h THR 64 Ca -0.01 -0.14 -0.00 0.00 0.77 0.00 0.00 66.41 67.03 1xsa h THR 64 Cb 0.99 0.24 0.00 0.00 -1.74 0.00 0.00 68.15 67.64 1xsa h THR 64 CO 0.07 0.08 -0.02 -0.61 0.37 0.00 0.00 175.52 175.41 1xsa h GLN 65 N 0.42 -0.05 -0.99 6.66 4.15 -0.26 -2.47 115.11 122.57 1xsa h GLN 65 Ca 0.37 0.00 0.02 0.00 0.77 0.00 0.00 58.65 59.81 1xsa h GLN 65 Cb 0.52 0.01 -0.05 0.00 0.21 0.00 0.00 27.48 28.16 1xsa h GLN 65 CO -0.37 0.62 0.65 1.49 -1.93 0.00 0.00 178.83 179.30 1xsa h GLU 66 N -0.90 1.27 0.03 1.69 4.81 -0.98 2.72 114.58 123.23 1xsa h GLU 66 Ca -0.00 -0.08 -0.00 0.00 -0.13 0.00 0.00 59.36 59.15 1xsa h GLU 66 Cb 0.69 -0.29 0.00 0.00 0.63 0.00 0.00 28.75 29.78 1xsa h GLU 66 CO 0.01 0.84 -0.02 0.93 -0.73 0.00 0.00 179.01 180.04 1xsa h GLU 67 N 1.31 -0.04 -0.01 1.92 3.07 0.76 -2.64 114.58 118.95 1xsa h GLU 67 Ca 0.38 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.24 1xsa h GLU 67 Cb -0.09 0.01 0.00 0.00 -0.84 0.00 0.00 28.75 27.83 1xsa h GLU 67 CO -0.10 0.37 -0.75 0.00 -1.40 0.00 0.00 179.01 177.13 1xsa n ALA 68 N -2.69 4.20 -0.79 3.43 0.00 -0.97 -4.12 120.51 119.57 1xsa n ALA 68 Ca -0.05 -0.62 0.00 0.00 0.00 0.00 0.00 53.44 52.78 1xsa n ALA 68 Cb 0.21 -0.77 0.00 0.00 0.00 0.00 0.00 19.45 18.89 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 1.46 0.61 3.60 0.00 0.00 0.91 0.16 105.19 111.93 1xsa n GLY 69 Ca 0.06 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.02 4.84 0.28 -0.61 1.01 -0.98 -4.21 121.20 119.52 1xsa s ILE 70 Ca 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 60.65 60.70 1xsa s ILE 70 Cb 0.00 -3.22 -0.02 0.00 0.01 0.00 0.00 42.46 39.23 1xsa s ILE 70 CO 0.00 0.40 0.41 -1.83 0.00 0.00 0.00 174.94 173.92 1xsa s GLU 71 N 0.81 3.30 0.61 2.79 -1.05 -1.26 0.02 118.70 123.91 1xsa s GLU 71 Ca 0.05 -0.87 0.34 0.00 -0.15 0.00 0.00 54.97 54.34 1xsa s GLU 71 Cb -0.13 -2.86 1.95 0.00 -0.44 0.00 0.00 34.13 32.65 1xsa s GLU 71 CO 0.02 0.27 2.27 0.00 0.95 0.00 0.00 175.26 178.77 1xsa h ALA 72 N 1.05 1.34 -0.79 -0.84 0.00 -1.86 -1.83 119.26 116.33 1xsa h ALA 72 Ca -0.49 -0.01 0.17 0.00 0.00 0.00 0.00 54.91 54.58 1xsa h ALA 72 Cb 1.24 -0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.98 1xsa h ALA 72 CO 0.57 0.02 0.53 0.78 0.00 0.00 0.00 179.25 181.15 1xsa h GLY 73 N 0.13 0.68 -1.57 0.00 0.00 -1.99 0.86 103.07 101.19 1xsa h GLY 73 Ca -0.00 -0.16 0.00 0.00 0.00 0.00 0.00 47.33 47.17 1xsa h GLY 73 CO 0.00 0.03 0.00 0.61 0.00 0.00 0.00 176.54 177.19 1xsa n GLN 74 N -4.47 1.70 -4.44 4.80 10.64 -0.70 -4.95 117.38 119.96 1xsa n GLN 74 Ca 0.16 -1.68 -0.30 0.00 -1.83 0.00 0.00 57.00 53.35 1xsa n GLN 74 Cb 0.61 -1.37 -0.11 0.00 -0.86 0.00 0.00 30.24 28.50 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 -1.56 2.78 -0.17 2.61 1.43 0.30 -2.13 118.68 121.94 1xsa s LEU 75 Ca 0.23 -0.43 -0.00 0.00 -1.03 0.00 0.00 54.13 52.89 1xsa s LEU 75 Cb 0.16 -1.62 0.00 0.00 0.03 0.00 0.00 46.19 44.77 1xsa s LEU 75 CO 0.24 0.22 -0.15 0.28 0.23 0.00 0.00 176.35 177.17 1xsa s THR 76 N -1.06 2.62 -0.46 5.49 -1.32 -0.90 -4.78 115.64 115.23 1xsa s THR 76 Ca 0.17 -0.77 -0.29 0.00 -1.21 0.00 0.00 61.69 59.60 1xsa s THR 76 Cb -0.11 -2.13 0.03 0.00 -1.51 0.00 0.00 72.50 68.78 1xsa s THR 76 CO 0.09 0.50 1.19 -0.63 -2.21 0.00 0.00 174.62 173.56 1xsa s ILE 77 N 1.08 4.15 0.45 5.08 -1.09 -1.26 -2.45 121.20 127.16 1xsa s ILE 77 Ca -0.00 1.18 0.22 0.00 -2.23 0.00 0.00 60.65 59.82 1xsa s ILE 77 Cb -0.14 -4.53 0.25 0.00 -1.58 0.00 0.00 42.46 36.46 1xsa s ILE 77 CO -0.04 -0.95 2.06 0.40 -1.23 0.00 0.00 174.94 175.17 1xsa h ILE 78 N 6.26 0.80 0.00 2.92 5.03 -1.65 -3.46 117.51 127.41 1xsa h ILE 78 Ca -0.24 -0.52 0.00 0.00 -0.12 0.00 0.00 64.86 63.99 1xsa h ILE 78 Cb 1.07 1.30 0.00 0.00 -3.03 0.00 0.00 36.82 36.16 1xsa h ILE 78 CO 1.12 0.13 0.00 -0.62 -0.68 0.00 0.00 178.15 178.10 1xsa n GLU 79 N -3.95 0.00 0.00 2.37 1.02 -1.24 -4.71 120.64 114.14 1xsa n GLU 79 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 1xsa n GLU 79 Cb 0.22 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.64 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 3.51 0.62 0.00 -1.26 -4.43 105.19 103.63 1xsa n GLY 80 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 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 3.19 -0.24 1.61 2.19 -1.26 -5.03 117.98 118.44 1xsa s PHE 81 Ca 0.00 -0.24 -0.04 0.00 0.33 0.00 0.00 56.93 56.98 1xsa s PHE 81 Cb 0.00 -2.37 0.13 0.00 -1.31 0.00 0.00 43.02 39.47 1xsa s PHE 81 CO 0.00 -0.32 0.41 0.21 1.83 0.00 0.00 175.22 177.34 1xsa s LYS 82 N 1.69 0.36 0.18 10.12 2.36 -1.26 -3.92 119.74 129.26 1xsa s LYS 82 Ca 0.06 0.70 -0.07 0.00 -2.55 0.00 0.00 55.97 54.11 1xsa s LYS 82 Cb -0.16 -0.19 -0.02 0.00 -1.05 0.00 0.00 37.83 36.40 1xsa s LYS 82 CO 0.08 -0.55 0.26 1.03 1.55 0.00 0.00 175.35 177.72 1xsa s ARG 83 N 2.59 1.19 -0.63 4.03 1.81 -1.25 -5.02 118.95 121.67 1xsa s ARG 83 Ca 0.10 -1.30 -0.26 0.00 -1.72 0.00 0.00 55.73 52.56 1xsa s ARG 83 Cb -0.15 0.36 0.04 0.00 -0.45 0.00 0.00 34.95 34.75 1xsa s ARG 83 CO -0.16 -0.43 1.10 -1.21 -0.68 0.00 0.00 175.30 173.92 1xsa s GLU 84 N -4.02 3.29 0.05 3.54 8.01 -1.26 -2.73 118.70 125.58 1xsa s GLU 84 Ca 0.23 -0.26 -0.31 0.00 0.01 0.00 0.00 54.97 54.64 1xsa s GLU 84 Cb 0.04 -4.12 -0.06 0.00 -4.31 0.00 0.00 34.13 25.68 1xsa s GLU 84 CO 0.04 -1.78 1.30 -1.17 0.01 0.00 0.00 175.26 173.65 1xsa s LEU 85 N 4.69 4.35 -0.07 1.80 2.96 5.21 -4.67 118.68 132.95 1xsa s LEU 85 Ca 0.33 2.11 0.02 0.00 -0.22 0.00 0.00 54.13 56.36 1xsa s LEU 85 Cb -0.11 -3.58 0.02 0.00 0.50 0.00 0.00 46.19 43.02 1xsa s LEU 85 CO 0.18 -0.58 -0.11 0.20 -1.32 0.00 0.00 176.35 174.71 1xsa s ASN 86 N 1.28 1.84 0.12 3.68 0.02 -1.26 0.18 114.94 120.79 1xsa s ASN 86 Ca 0.61 -0.30 -0.06 0.00 -1.02 0.00 0.00 52.86 52.09 1xsa s ASN 86 Cb -0.32 -0.83 -0.02 0.00 0.02 0.00 0.00 41.25 40.11 1xsa s ASN 86 CO 0.28 0.01 0.17 -0.72 0.02 0.00 0.00 177.10 176.86 1xsa s TYR 87 N 0.84 0.45 -1.01 2.20 1.13 -1.23 -4.84 117.35 114.89 1xsa s TYR 87 Ca -0.11 -0.86 0.11 0.00 -1.41 0.00 0.00 57.07 54.79 1xsa s TYR 87 Cb -0.15 -0.20 0.00 0.00 -1.10 0.00 0.00 41.96 40.51 1xsa s TYR 87 CO 0.02 -0.58 0.67 1.33 -2.51 0.00 0.00 175.55 174.47 1xsa n VAL 88 N -0.10 0.00 0.00 -3.49 0.24 -1.26 -2.85 118.33 110.86 1xsa n VAL 88 Ca -0.10 -0.39 0.00 0.00 -2.04 0.00 0.00 64.34 61.81 1xsa n VAL 88 Cb 0.63 1.13 0.00 0.00 -1.47 0.00 0.00 33.84 34.13 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 -0.19 0.00 -0.29 2.33 0.00 -1.26 0.30 120.51 121.40 1xsa n ALA 89 Ca 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.45 1xsa n ALA 89 Cb 0.23 0.00 0.12 0.00 0.00 0.00 0.00 19.45 19.80 1xsa n ALA 89 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xsa h ARG 90 N 0.00 1.17 0.00 0.00 3.08 -2.07 -3.43 114.38 113.13 1xsa h ARG 90 Ca 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 59.98 59.91 1xsa h ARG 90 Cb 0.00 -0.23 0.00 0.00 0.08 0.00 0.00 29.97 29.82 1xsa h ARG 90 CO 0.00 0.87 0.00 0.27 -1.07 0.00 0.00 179.97 180.04 1xsa n ASN 91 N -4.33 0.00 -3.78 7.04 0.23 0.89 -5.11 115.26 110.19 1xsa n ASN 91 Ca 0.09 0.00 -0.30 0.00 -0.53 0.00 0.00 54.58 53.84 1xsa n ASN 91 Cb 0.11 0.00 -0.13 0.00 -2.08 0.00 0.00 39.78 37.67 1xsa n ASN 91 CO 0.00 0.00 0.00 -0.54 -0.93 0.00 0.00 177.26 175.79 1xsa s LYS 92 N 0.00 1.49 -0.70 -3.83 1.02 0.13 -5.01 119.74 112.84 1xsa s LYS 92 Ca 0.00 -2.19 -0.27 0.00 0.02 0.00 0.00 55.97 53.53 1xsa s LYS 92 Cb 0.00 -2.63 -0.25 0.00 -0.52 0.00 0.00 37.83 34.44 1xsa s LYS 92 CO 0.00 -1.15 1.88 -0.35 -0.92 0.00 0.00 175.35 174.82 1xsa n PRO 93 N 3.41 0.54 -3.65 -1.68 -0.04 -1.25 -4.20 135.00 128.13 1xsa n PRO 93 Ca 0.08 -1.63 -0.22 0.00 -0.04 0.00 0.00 63.50 61.69 1xsa n PRO 93 Cb 0.34 -3.28 -0.01 0.00 -0.04 0.00 0.00 33.50 30.51 1xsa n PRO 93 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1xsa s LYS 94 N 7.14 3.41 0.15 0.54 1.02 -1.13 -4.93 119.74 125.95 1xsa s LYS 94 Ca 0.72 -0.60 -0.15 0.00 0.02 0.00 0.00 55.97 55.96 1xsa s LYS 94 Cb 0.05 -2.78 -0.07 0.00 -0.52 0.00 0.00 37.83 34.52 1xsa s LYS 94 CO 0.22 0.25 0.56 0.99 -0.92 0.00 0.00 175.35 176.46 1xsa s THR 95 N -2.16 4.83 -0.06 2.17 2.01 0.13 -3.53 115.64 119.04 1xsa s THR 95 Ca 0.38 0.87 -0.04 0.00 0.31 0.00 0.00 61.69 63.21 1xsa s THR 95 Cb -0.09 -3.75 0.02 0.00 0.01 0.00 0.00 72.50 68.69 1xsa s THR 95 CO 0.32 0.25 0.14 -0.69 -0.69 0.00 0.00 174.62 173.95 1xsa s VAL 96 N -1.46 -0.01 -0.12 3.82 1.01 0.47 0.15 120.40 124.27 1xsa s VAL 96 Ca 0.38 0.04 -0.01 0.00 0.00 0.00 0.00 61.98 62.39 1xsa s VAL 96 Cb -0.15 -0.21 -0.02 0.00 0.00 0.00 0.00 36.38 35.99 1xsa s VAL 96 CO 0.19 0.01 -0.08 -0.63 0.00 0.00 0.00 175.10 174.59 1xsa s ILE 97 N 0.30 3.51 -0.12 2.22 1.01 0.11 0.88 121.20 129.11 1xsa s ILE 97 Ca -0.02 -0.51 0.01 0.00 0.00 0.00 0.00 60.65 60.13 1xsa s ILE 97 Cb -0.03 -2.48 -0.01 0.00 0.01 0.00 0.00 42.46 39.95 1xsa s ILE 97 CO -0.01 0.54 -0.17 -0.31 0.00 0.00 0.00 174.94 174.98 1xsa s TYR 98 N -0.01 2.71 0.26 3.97 1.51 -1.11 0.15 117.35 124.83 1xsa s TYR 98 Ca -0.01 -0.81 0.11 0.00 -1.01 0.00 0.00 57.07 55.34 1xsa s TYR 98 Cb -0.14 -1.79 -0.05 0.00 -0.11 0.00 0.00 41.96 39.87 1xsa s TYR 98 CO 0.03 -0.30 -0.10 -1.58 -1.11 0.00 0.00 175.55 172.49 1xsa s TRP 99 N 0.36 2.51 -0.03 2.71 0.51 -0.74 -3.94 118.94 120.32 1xsa s TRP 99 Ca -0.14 -0.27 -0.22 0.00 -2.12 0.00 0.00 56.10 53.35 1xsa s TRP 99 Cb -0.17 -1.12 -0.05 0.00 -0.81 0.00 0.00 33.47 31.32 1xsa s TRP 99 CO 0.07 0.64 0.64 -0.51 -0.51 0.00 0.00 176.95 177.27 1xsa s LEU 100 N -3.46 4.37 0.00 2.99 1.43 -1.25 0.50 118.68 123.27 1xsa s LEU 100 Ca 0.30 1.17 -0.02 0.00 -1.03 0.00 0.00 54.13 54.54 1xsa s LEU 100 Cb -0.06 -2.99 -0.01 0.00 0.03 0.00 0.00 46.19 43.17 1xsa s LEU 100 CO 0.17 0.01 0.03 0.00 0.23 0.00 0.00 176.35 176.79 1xsa s ALA 101 N 0.23 -0.05 -0.03 4.21 0.00 -0.40 -1.54 121.76 124.18 1xsa s ALA 101 Ca 0.33 -0.19 0.05 0.00 0.00 0.00 0.00 51.96 52.15 1xsa s ALA 101 Cb -0.18 0.04 -0.01 0.00 0.00 0.00 0.00 23.12 22.97 1xsa s ALA 101 CO 0.17 -0.10 -0.18 -2.00 0.00 0.00 0.00 175.76 173.65 1xsa s GLU 102 N -0.74 1.77 -0.34 0.00 2.12 -1.03 -1.72 118.70 118.76 1xsa s GLU 102 Ca -0.08 -0.66 -0.21 0.00 0.36 0.00 0.00 54.97 54.38 1xsa s GLU 102 Cb -0.05 -1.58 0.00 0.00 0.26 0.00 0.00 34.13 32.76 1xsa s GLU 102 CO -0.00 0.31 0.66 0.14 -0.54 0.00 0.00 175.26 175.83 1xsa s VAL 103 N -0.15 4.88 -1.27 3.70 -7.23 -1.20 -2.13 120.40 117.00 1xsa s VAL 103 Ca 0.00 0.72 0.14 0.00 -1.81 0.00 0.00 61.98 61.02 1xsa s VAL 103 Cb -0.10 -4.08 0.19 0.00 0.56 0.00 0.00 36.38 32.95 1xsa s VAL 103 CO 0.01 -0.28 1.39 2.29 -0.31 0.00 0.00 175.10 178.20 1xsa n LYS 104 N 6.06 0.13 -3.55 4.82 2.85 -0.90 -4.20 118.16 123.36 1xsa n LYS 104 Ca -0.00 0.20 -0.41 0.00 -1.05 0.00 0.00 58.31 57.04 1xsa n LYS 104 Cb 0.49 -1.50 -0.09 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 -2.73 5.71 0.47 -5.58 -0.00 -1.26 -4.92 116.67 108.37 1xsa s ASP 105 Ca 0.11 -1.85 0.20 0.00 -0.00 0.00 0.00 52.55 51.01 1xsa s ASP 105 Cb 0.09 -2.02 1.20 0.00 -0.00 0.00 0.00 42.92 42.20 1xsa s ASP 105 CO 0.22 -0.68 1.96 0.22 -0.00 0.00 0.00 175.17 176.90 1xsa h TYR 106 N 8.46 0.26 -0.76 4.23 5.03 -1.99 0.41 116.97 132.62 1xsa h TYR 106 Ca -0.22 0.01 -0.28 0.00 2.58 0.00 0.00 58.73 60.82 1xsa h TYR 106 Cb 1.08 -0.08 -0.16 0.00 1.55 0.00 0.00 36.73 39.11 1xsa h TYR 106 CO 0.64 0.10 0.33 -0.25 -1.32 0.00 0.00 178.16 177.66 1xsa n ASP 107 N -4.43 4.40 -4.26 -2.11 8.00 -1.26 -5.02 116.55 111.87 1xsa n ASP 107 Ca 0.12 -3.35 -0.38 0.00 0.71 0.00 0.00 54.79 51.88 1xsa n ASP 107 Cb 0.54 -0.75 0.02 0.00 -0.02 0.00 0.00 41.12 40.90 1xsa n ASP 107 CO 0.00 0.00 0.00 0.55 -0.39 0.00 0.00 177.20 177.36 1xsa n VAL 108 N -0.47 0.33 -3.07 2.53 3.14 0.14 -4.82 118.33 116.12 1xsa n VAL 108 Ca 0.44 -0.50 -0.43 0.00 -2.96 0.00 0.00 64.34 60.89 1xsa n VAL 108 Cb 1.42 -0.11 -0.06 0.00 -1.06 0.00 0.00 33.84 34.03 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 -1.31 3.25 -1.05 1.45 2.56 -1.26 -4.98 118.70 117.35 1xsa s GLU 109 Ca 0.57 -0.49 -0.22 0.00 0.00 0.00 0.00 54.97 54.83 1xsa s GLU 109 Cb -0.45 -4.01 0.06 0.00 2.00 0.00 0.00 34.13 31.73 1xsa s GLU 109 CO 0.66 -1.16 1.46 0.42 -0.56 0.00 0.00 175.26 176.08 1xsa s ILE 110 N 2.98 4.02 0.05 -3.70 -1.09 -1.26 -4.42 121.20 117.79 1xsa s ILE 110 Ca 0.22 -1.00 -0.21 0.00 -2.23 0.00 0.00 60.65 57.44 1xsa s ILE 110 Cb -0.15 -5.05 -0.06 0.00 -1.58 0.00 0.00 42.46 35.61 1xsa s ILE 110 CO 0.17 -1.91 0.61 -0.60 -1.23 0.00 0.00 174.94 171.98 1xsa s ARG 111 N 4.66 4.30 -0.52 2.79 3.00 0.42 -4.81 118.95 128.78 1xsa s ARG 111 Ca 0.46 0.80 -0.01 0.00 -1.00 0.00 0.00 55.73 55.98 1xsa s ARG 111 Cb 0.00 -3.29 0.14 0.00 0.00 0.00 0.00 34.95 31.80 1xsa s ARG 111 CO -0.08 0.52 0.31 -0.51 0.00 0.00 0.00 175.30 175.54 1xsa s LEU 112 N -0.72 5.04 0.97 -0.88 1.43 -1.26 0.18 118.68 123.43 1xsa s LEU 112 Ca 0.31 -2.59 -0.11 0.00 -1.03 0.00 0.00 54.13 50.71 1xsa s LEU 112 Cb -0.19 -1.79 0.15 0.00 0.03 0.00 0.00 46.19 44.39 1xsa s LEU 112 CO 0.19 -0.39 1.01 -1.20 0.23 0.00 0.00 176.35 176.19 1xsa n SER 113 N 3.79 -0.34 -4.24 2.29 7.64 -0.99 -4.55 113.62 117.23 1xsa n SER 113 Ca 0.04 0.31 -0.33 0.00 1.01 0.00 0.00 58.87 59.91 1xsa n SER 113 Cb 0.38 -1.40 -0.17 0.00 -1.01 0.00 0.00 64.21 62.01 1xsa n SER 113 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 1xsa n HIS 114 N -4.29 0.35 0.00 1.43 -0.00 -1.26 -3.25 115.22 108.20 1xsa n HIS 114 Ca 0.10 0.24 0.00 0.00 0.46 0.00 0.00 57.72 58.51 1xsa n HIS 114 Cb 0.53 -1.64 0.00 0.00 -0.12 0.00 0.00 29.99 28.75 1xsa n HIS 114 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 1xsa n GLU 115 N 7.06 0.00 -4.68 1.57 2.13 -1.26 -5.08 120.64 120.38 1xsa n GLU 115 Ca 0.63 0.00 -0.34 0.00 0.66 0.00 0.00 57.16 58.11 1xsa n GLU 115 Cb 0.06 0.00 -0.12 0.00 0.27 0.00 0.00 31.44 31.65 1xsa n GLU 115 CO 0.00 0.00 0.00 -1.01 -0.41 0.00 0.00 177.13 175.71 1xsa s HIS 116 N 0.00 2.88 -0.40 4.31 3.76 -1.20 -4.00 115.29 120.64 1xsa s HIS 116 Ca 0.00 -0.09 0.04 0.00 -0.15 0.00 0.00 55.06 54.86 1xsa s HIS 116 Cb 0.00 -1.72 0.10 0.00 1.11 0.00 0.00 32.58 32.07 1xsa s HIS 116 CO 0.00 0.23 1.00 1.04 -0.85 0.00 0.00 174.74 176.16 1xsa n GLN 117 N 2.44 2.23 -3.80 1.40 6.02 -1.16 -4.69 117.38 119.83 1xsa n GLN 117 Ca -0.18 -1.51 -0.13 0.00 -0.01 0.00 0.00 57.00 55.18 1xsa n GLN 117 Cb 0.53 -1.10 -0.13 0.00 1.02 0.00 0.00 30.24 30.56 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 -0.86 -0.33 -0.17 -1.58 0.00 -1.16 -4.98 121.76 112.68 1xsa s ALA 118 Ca 0.08 0.49 -0.15 0.00 0.00 0.00 0.00 51.96 52.38 1xsa s ALA 118 Cb 0.04 -0.30 0.05 0.00 0.00 0.00 0.00 23.12 22.91 1xsa s ALA 118 CO 0.06 -0.09 0.46 1.52 0.00 0.00 0.00 175.76 177.70 1xsa s TYR 119 N 0.42 -0.51 0.02 0.00 1.13 -1.26 -0.38 117.35 116.77 1xsa s TYR 119 Ca -0.03 1.23 -0.06 0.00 -1.41 0.00 0.00 57.07 56.81 1xsa s TYR 119 Cb -0.04 0.18 -0.01 0.00 -1.10 0.00 0.00 41.96 40.99 1xsa s TYR 119 CO -0.02 -0.25 0.10 1.03 -2.51 0.00 0.00 175.55 173.91 1xsa s ARG 120 N 0.31 0.52 -0.43 -3.49 0.52 -1.07 -4.99 118.95 110.32 1xsa s ARG 120 Ca -0.01 -0.59 -0.14 0.00 -0.52 0.00 0.00 55.73 54.48 1xsa s ARG 120 Cb -0.03 0.21 0.05 0.00 0.52 0.00 0.00 34.95 35.70 1xsa s ARG 120 CO -0.00 -0.13 0.32 -1.58 0.02 0.00 0.00 175.30 173.93 1xsa s TRP 121 N -1.98 3.26 0.42 -0.53 0.52 -1.26 -2.62 118.94 116.75 1xsa s TRP 121 Ca -0.10 -0.95 0.03 0.00 0.02 0.00 0.00 56.10 55.10 1xsa s TRP 121 Cb -0.05 -2.88 -0.04 0.00 -1.15 0.00 0.00 33.47 29.35 1xsa s TRP 121 CO -0.02 -0.73 0.07 -0.51 0.02 0.00 0.00 176.95 175.78 1xsa s LEU 122 N 1.60 2.21 0.00 2.99 1.43 -0.01 -4.84 118.68 122.06 1xsa s LEU 122 Ca 0.04 -1.57 -0.09 0.00 -1.03 0.00 0.00 54.13 51.48 1xsa s LEU 122 Cb -0.22 -0.42 0.16 0.00 0.03 0.00 0.00 46.19 45.74 1xsa s LEU 122 CO 0.07 -0.79 0.97 0.61 0.23 0.00 0.00 176.35 177.44 1xsa n GLY 123 N -0.96 -0.67 0.09 -3.19 0.00 -1.26 0.33 105.19 99.52 1xsa n GLY 123 Ca -0.09 -1.82 -0.09 0.00 0.00 0.00 0.00 46.02 44.02 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 -0.02 0.24 0.99 5.85 -1.85 0.54 115.31 121.06 1xsa h LEU 124 Ca -0.32 0.03 -0.01 0.00 0.84 0.00 0.00 57.88 58.42 1xsa h LEU 124 Cb 0.96 0.04 0.00 0.00 0.37 0.00 0.00 40.66 42.04 1xsa h LEU 124 CO 0.26 0.01 -0.12 1.05 -0.34 0.00 0.00 178.44 179.31 1xsa h GLU 125 N 0.08 -0.31 -0.47 1.25 4.11 -1.94 1.50 114.58 118.79 1xsa h GLU 125 Ca 0.07 0.02 -0.06 0.00 0.07 0.00 0.00 59.36 59.47 1xsa h GLU 125 Cb 0.08 0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.37 1xsa h GLU 125 CO -0.11 -0.19 0.07 1.49 0.07 0.00 0.00 179.01 180.34 1xsa h GLU 126 N -0.35 0.74 -0.42 1.06 4.81 -1.90 2.21 114.58 120.74 1xsa h GLU 126 Ca -0.03 -0.16 -0.07 0.00 -0.13 0.00 0.00 59.36 58.96 1xsa h GLU 126 Cb 0.27 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.53 1xsa h GLU 126 CO 0.05 0.71 -0.02 0.00 -0.73 0.00 0.00 179.01 179.02 1xsa h ALA 127 N 1.37 0.57 -0.12 2.92 0.00 0.62 -0.59 119.26 124.02 1xsa h ALA 127 Ca 0.15 -0.28 -0.12 0.00 0.00 0.00 0.00 54.91 54.66 1xsa h ALA 127 Cb 0.34 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 1xsa h ALA 127 CO 0.01 0.37 -0.46 0.00 0.00 0.00 0.00 179.25 179.16 1xsa h GLN 129 N 0.25 0.15 0.17 0.00 5.75 0.43 -0.20 115.11 121.67 1xsa h GLN 129 Ca 0.02 -0.01 -0.27 0.00 -0.15 0.00 0.00 58.65 58.23 1xsa h GLN 129 Cb 0.91 -0.03 0.03 0.00 1.07 0.00 0.00 27.48 29.46 1xsa h GLN 129 CO 0.07 0.10 -1.17 -0.07 -2.65 0.00 0.00 178.83 175.11 1xsa h LEU 130 N 0.16 0.74 -1.20 -2.39 3.38 -0.96 -3.29 115.31 111.74 1xsa h LEU 130 Ca 0.13 -0.89 0.03 0.00 0.09 0.00 0.00 57.88 57.24 1xsa h LEU 130 Cb 0.13 -0.24 -0.05 0.00 0.09 0.00 0.00 40.66 40.60 1xsa h LEU 130 CO -0.17 1.57 0.55 0.00 0.09 0.00 0.00 178.44 180.48 1xsa h ALA 131 N 0.18 1.48 0.00 1.53 0.00 -0.83 -3.40 119.26 118.23 1xsa h ALA 131 Ca -0.20 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.67 1xsa h ALA 131 Cb 1.90 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 19.39 1xsa h ALA 131 CO 0.22 0.44 0.00 0.00 0.00 0.00 0.00 179.25 179.91 1xsa n GLN 132 N -4.44 0.00 -3.32 0.00 10.64 -0.10 -4.82 117.38 115.34 1xsa n GLN 132 Ca 0.11 0.00 -0.38 0.00 -1.83 0.00 0.00 57.00 54.89 1xsa n GLN 132 Cb 0.10 -1.81 -0.06 0.00 -0.86 0.00 0.00 30.24 27.62 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 -0.28 3.67 0.25 2.61 0.08 -1.26 -4.96 117.98 118.09 1xsa s PHE 133 Ca 0.00 1.08 -0.05 0.00 0.12 0.00 0.00 56.93 58.08 1xsa s PHE 133 Cb 0.00 -2.50 0.32 0.00 -0.57 0.00 0.00 43.02 40.27 1xsa s PHE 133 CO 0.00 0.41 1.88 0.87 -0.10 0.00 0.00 175.22 178.28 1xsa h LYS 134 N 5.52 1.09 0.05 0.44 1.57 -1.97 0.22 116.57 123.48 1xsa h LYS 134 Ca -0.46 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.25 1xsa h LYS 134 Cb 1.20 -0.25 0.00 0.00 0.08 0.00 0.00 32.23 33.27 1xsa h LYS 134 CO 0.68 0.72 -0.02 0.93 -0.57 0.00 0.00 179.45 181.19 1xsa h GLU 135 N 1.13 -0.06 -0.45 3.15 4.39 -1.93 -1.31 114.58 119.50 1xsa h GLU 135 Ca 0.38 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.08 1xsa h GLU 135 Cb 0.06 0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 28.71 1xsa h GLU 135 CO -0.14 0.30 0.29 0.52 -1.16 0.00 0.00 179.01 178.82 1xsa h MET 136 N -0.43 0.60 -0.58 2.33 2.86 -1.85 2.94 114.93 120.80 1xsa h MET 136 Ca -0.01 -0.04 0.06 0.00 -2.06 0.00 0.00 59.70 57.65 1xsa h MET 136 Cb 0.39 -0.13 -0.05 0.00 0.06 0.00 0.00 31.60 31.87 1xsa h MET 136 CO 0.01 0.42 0.28 0.87 1.06 0.00 0.00 176.91 179.55 1xsa h LYS 137 N 0.60 0.52 -0.14 1.72 1.57 -0.55 0.70 116.57 120.99 1xsa h LYS 137 Ca 0.16 -0.03 -0.18 0.00 -1.87 0.00 0.00 60.65 58.74 1xsa h LYS 137 Cb -0.04 -0.12 0.01 0.00 0.08 0.00 0.00 32.23 32.16 1xsa h LYS 137 CO -0.03 0.34 -0.60 0.00 -0.57 0.00 0.00 179.45 178.59 1xsa h ALA 138 N 1.33 0.26 -0.52 3.86 0.00 -0.38 -0.16 119.26 123.64 1xsa h ALA 138 Ca 0.26 -0.54 0.05 0.00 0.00 0.00 0.00 54.91 54.69 1xsa h ALA 138 Cb 0.20 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 17.93 1xsa h ALA 138 CO -0.20 0.51 0.26 0.00 0.00 0.00 0.00 179.25 179.82 1xsa h ALA 139 N 0.52 0.67 -0.49 0.00 0.00 0.62 2.74 119.26 123.32 1xsa h ALA 139 Ca -0.04 0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.77 1xsa h ALA 139 Cb 1.24 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.96 1xsa h ALA 139 CO 0.13 -0.10 -0.20 -0.07 0.00 0.00 0.00 179.25 179.01 1xsa h LEU 140 N 0.50 1.02 -0.04 0.00 3.38 0.40 0.58 115.31 121.14 1xsa h LEU 140 Ca 0.23 -0.39 -0.02 0.00 0.09 0.00 0.00 57.88 57.80 1xsa h LEU 140 Cb 0.16 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.63 1xsa h LEU 140 CO -0.17 1.18 -0.04 -0.61 0.09 0.00 0.00 178.44 178.88 1xsa h GLN 141 N 0.85 0.10 -0.42 1.13 4.15 0.13 0.14 115.11 121.20 1xsa h GLN 141 Ca 0.11 -0.06 -0.08 0.00 0.77 0.00 0.00 58.65 59.40 1xsa h GLN 141 Cb 0.78 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.45 1xsa h GLN 141 CO 0.06 0.57 -0.08 0.93 -1.93 0.00 0.00 178.83 178.39 1xsa h GLU 142 N -0.36 0.72 -0.43 1.69 5.08 0.48 -1.65 114.58 120.11 1xsa h GLU 142 Ca 0.01 -0.22 -0.02 0.00 -1.00 0.00 0.00 59.36 58.13 1xsa h GLU 142 Cb 0.56 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.71 1xsa h GLU 142 CO 0.01 0.79 0.18 0.78 -1.00 0.00 0.00 179.01 179.77 1xsa h GLY 143 N 0.97 0.68 1.31 -3.84 0.00 0.26 -2.13 103.07 100.32 1xsa h GLY 143 Ca 0.12 -0.36 0.01 0.00 0.00 0.00 0.00 47.33 47.09 1xsa h GLY 143 CO 0.03 0.34 0.46 0.45 0.00 0.00 0.00 176.54 177.83 1xsa h HIS 144 N 0.55 0.88 -0.46 5.60 3.86 -0.54 -2.34 115.15 122.69 1xsa h HIS 144 Ca 0.14 0.02 0.07 0.00 -1.16 0.00 0.00 60.37 59.45 1xsa h HIS 144 Cb 0.17 -0.30 -0.06 0.00 1.06 0.00 0.00 27.41 28.28 1xsa h HIS 144 CO -0.00 0.56 0.11 0.37 0.86 0.00 0.00 177.93 179.83 1xsa h GLN 145 N 0.95 0.25 -0.25 2.45 5.75 -0.62 -0.83 115.11 122.81 1xsa h GLN 145 Ca 0.26 -0.01 -0.02 0.00 -0.15 0.00 0.00 58.65 58.72 1xsa h GLN 145 Cb -0.11 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 28.37 1xsa h GLN 145 CO -0.06 0.16 0.07 0.35 -2.65 0.00 0.00 178.83 176.70 1xsa h PHE 146 N 0.26 0.41 -0.72 3.99 3.04 -1.29 -2.78 116.94 119.85 1xsa h PHE 146 Ca 0.23 -0.05 0.12 0.00 3.98 0.00 0.00 57.97 62.25 1xsa h PHE 146 Cb 0.28 -0.12 -0.08 0.00 2.56 0.00 0.00 35.95 38.59 1xsa h PHE 146 CO -0.20 0.48 0.32 -0.07 -2.02 0.00 0.00 178.31 176.81 1xsa h LEU 147 N 0.23 0.35 -2.19 0.59 3.38 -1.01 0.61 115.31 117.27 1xsa h LEU 147 Ca 0.08 0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.12 1xsa h LEU 147 Cb 0.27 0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.06 1xsa h LEU 147 CO -0.00 0.17 -0.05 0.00 0.09 0.00 0.00 178.44 178.66 1xsa n SER 149 N -3.97 0.25 -0.47 0.00 2.88 0.21 -4.11 113.62 108.42 1xsa n SER 149 Ca -0.03 0.47 0.00 0.00 -1.33 0.00 0.00 58.87 57.98 1xsa n SER 149 Cb 0.13 -0.52 0.00 0.00 -0.75 0.00 0.00 64.21 63.08 1xsa n SER 149 CO 0.00 0.00 0.00 -0.38 -1.23 0.00 0.00 175.04 173.43 1xsa n ILE 150 N -1.71 0.00 0.73 2.46 5.41 0.15 -4.90 119.36 121.50 1xsa n ILE 150 Ca 0.06 0.00 0.05 0.00 1.00 0.00 0.00 62.75 63.87 1xsa n ILE 150 Cb 0.37 0.00 0.17 0.00 -0.71 0.00 0.00 39.64 39.46 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 2.00 -0.10 0.38 1.02 -1.26 -3.98 120.64 118.70 1xsa n GLU 151 Ca 0.00 -1.34 -0.06 0.00 -0.02 0.00 0.00 57.16 55.74 1xsa n GLU 151 Cb 0.00 -1.37 0.12 0.00 -0.02 0.00 0.00 31.44 30.17 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 3.57 0.99 0.00 0.62 0.00 -1.83 -3.51 119.26 119.10 1xsa h ALA 152 Ca 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1xsa h ALA 152 Cb 0.60 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.21 1xsa h ALA 152 CO 0.04 0.60 0.00 1.28 0.00 0.00 0.00 179.25 181.17