#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 4.14 0.48 1.61 0.04 -1.26 -5.03 135.00 134.98 1xsa s PRO 2 Ca 0.00 1.73 -0.11 0.00 0.04 0.00 0.00 61.00 62.66 1xsa s PRO 2 Cb 0.00 -2.68 -0.06 0.00 0.04 0.00 0.00 34.50 31.80 1xsa s PRO 2 CO 0.00 -0.21 0.87 -0.51 0.04 0.00 0.00 177.00 177.19 1xsa s LEU 3 N -2.44 3.64 0.13 -3.56 1.02 -1.26 -4.94 118.68 111.27 1xsa s LEU 3 Ca 0.56 1.27 -0.14 0.00 0.02 0.00 0.00 54.13 55.84 1xsa s LEU 3 Cb -0.28 -4.20 -0.09 0.00 0.02 0.00 0.00 46.19 41.64 1xsa s LEU 3 CO 0.35 -0.56 0.22 0.61 0.02 0.00 0.00 176.35 177.00 1xsa n GLY 4 N -1.76 -1.04 3.75 -3.19 0.00 -1.26 -4.74 105.19 96.94 1xsa n GLY 4 Ca 0.04 0.14 -0.38 0.00 0.00 0.00 0.00 46.02 45.82 1xsa n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1xsa s SER 5 N -0.53 5.30 0.46 1.61 0.01 -1.26 -4.67 113.70 114.62 1xsa s SER 5 Ca 0.33 2.66 0.00 0.00 1.31 0.00 0.00 55.95 60.25 1xsa s SER 5 Cb -0.46 -2.63 0.00 0.00 0.21 0.00 0.00 66.02 63.14 1xsa s SER 5 CO 0.30 -1.54 0.00 0.23 0.41 0.00 0.00 173.24 172.64 1xsa n MET 6 N -1.11 -3.93 -3.13 12.44 2.81 -1.26 -4.76 117.12 118.19 1xsa n MET 6 Ca 0.11 2.93 -0.41 0.00 -1.81 0.00 0.00 57.70 58.52 1xsa n MET 6 Cb 0.46 -3.42 -0.07 0.00 -0.71 0.00 0.00 33.22 29.48 1xsa n MET 6 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1xsa s ALA 7 N -3.54 3.51 0.00 3.04 0.00 -1.26 -4.95 121.76 118.56 1xsa s ALA 7 Ca 0.00 -0.73 0.00 0.00 0.00 0.00 0.00 51.96 51.23 1xsa s ALA 7 Cb 0.00 -3.10 0.00 0.00 0.00 0.00 0.00 23.12 20.02 1xsa s ALA 7 CO 0.00 -1.14 0.00 1.28 0.00 0.00 0.00 175.76 175.90 1xsa n LEU 8 N 5.90 0.72 -4.09 0.00 4.77 -1.26 -4.76 117.00 118.27 1xsa n LEU 8 Ca -0.02 0.12 -0.30 0.00 -0.03 0.00 0.00 56.01 55.78 1xsa n LEU 8 Cb 0.49 -0.25 -0.17 0.00 -2.33 0.00 0.00 43.42 41.16 1xsa n LEU 8 CO 0.46 -0.25 -0.51 0.00 -1.33 0.00 0.00 177.39 175.76 1xsa s ARG 9 N -0.51 2.56 0.46 3.23 1.70 -1.26 -2.00 118.95 123.12 1xsa s ARG 9 Ca 0.00 -0.68 0.07 0.00 -0.47 0.00 0.00 55.73 54.65 1xsa s ARG 9 Cb 0.00 -2.16 -0.01 0.00 -0.57 0.00 0.00 34.95 32.21 1xsa s ARG 9 CO 0.00 -0.08 0.34 0.00 -1.08 0.00 0.00 175.30 174.47 1xsa s ALA 10 N 1.03 4.05 -0.01 7.88 0.00 1.04 -2.65 121.76 133.10 1xsa s ALA 10 Ca -0.04 -1.76 -0.04 0.00 0.00 0.00 0.00 51.96 50.12 1xsa s ALA 10 Cb -0.15 -0.76 0.00 0.00 0.00 0.00 0.00 23.12 22.21 1xsa s ALA 10 CO -0.04 -0.28 0.09 0.00 0.00 0.00 0.00 175.76 175.53 1xsa s GLY 12 N -0.84 1.89 -0.13 0.00 0.00 1.06 -2.42 107.32 106.86 1xsa s GLY 12 Ca -0.09 -1.84 0.03 0.00 0.00 0.00 0.00 44.72 42.82 1xsa s GLY 12 CO 0.00 -1.34 -0.22 1.08 0.00 0.00 0.00 173.10 172.63 1xsa s LEU 13 N -3.28 2.09 -0.98 0.66 1.43 -1.22 -1.98 118.68 115.40 1xsa s LEU 13 Ca 0.38 -0.59 -0.24 0.00 -1.03 0.00 0.00 54.13 52.65 1xsa s LEU 13 Cb 0.03 -1.43 -0.01 0.00 0.03 0.00 0.00 46.19 44.81 1xsa s LEU 13 CO 0.22 0.09 1.78 -0.63 0.23 0.00 0.00 176.35 178.04 1xsa s ILE 14 N 0.75 3.63 0.11 -0.59 -1.09 1.47 -4.61 121.20 120.86 1xsa s ILE 14 Ca -0.09 -0.60 -0.28 0.00 -2.23 0.00 0.00 60.65 57.45 1xsa s ILE 14 Cb -0.16 -4.43 -0.06 0.00 -1.58 0.00 0.00 42.46 36.23 1xsa s ILE 14 CO -0.00 -1.31 0.87 -0.63 -1.23 0.00 0.00 174.94 172.64 1xsa s ILE 15 N 8.30 4.53 0.06 2.92 1.01 -1.26 -1.27 121.20 135.48 1xsa s ILE 15 Ca 0.62 1.87 -0.17 0.00 0.00 0.00 0.00 60.65 62.97 1xsa s ILE 15 Cb -0.04 -4.23 0.03 0.00 0.01 0.00 0.00 42.46 38.24 1xsa s ILE 15 CO -0.02 0.37 0.39 0.72 0.00 0.00 0.00 174.94 176.41 1xsa s PHE 16 N -0.26 -0.23 -0.06 3.97 -0.12 -0.80 -2.42 117.98 118.07 1xsa s PHE 16 Ca 0.42 0.11 0.03 0.00 -0.05 0.00 0.00 56.93 57.44 1xsa s PHE 16 Cb -0.23 0.21 0.01 0.00 -0.63 0.00 0.00 43.02 42.38 1xsa s PHE 16 CO 0.27 -0.59 -0.14 0.50 -0.05 0.00 0.00 175.22 175.21 1xsa s ARG 17 N -2.79 1.78 -0.17 1.99 3.52 -0.72 -3.27 118.95 119.28 1xsa s ARG 17 Ca -0.03 -0.47 -0.06 0.00 -0.13 0.00 0.00 55.73 55.03 1xsa s ARG 17 Cb -0.00 -1.47 -0.04 0.00 -1.56 0.00 0.00 34.95 31.88 1xsa s ARG 17 CO -0.05 0.07 0.04 -0.98 -0.81 0.00 0.00 175.30 173.57 1xsa s ARG 18 N 0.54 3.85 0.62 5.12 1.70 -1.24 -1.52 118.95 128.02 1xsa s ARG 18 Ca -0.13 -0.38 0.02 0.00 -0.47 0.00 0.00 55.73 54.77 1xsa s ARG 18 Cb -0.15 -3.13 0.12 0.00 -0.57 0.00 0.00 34.95 31.22 1xsa s ARG 18 CO 0.04 0.30 0.85 0.00 -1.08 0.00 0.00 175.30 175.41 1xsa h LEU 20 N 0.00 0.40 -7.17 0.00 3.38 -1.99 -3.46 115.31 106.47 1xsa h LEU 20 Ca -0.28 0.06 0.14 0.00 0.09 0.00 0.00 57.88 57.88 1xsa h LEU 20 Cb 1.11 -0.01 -0.13 0.00 0.09 0.00 0.00 40.66 41.72 1xsa h LEU 20 CO 0.33 0.24 0.51 -0.51 0.09 0.00 0.00 178.44 179.10 1xsa s ILE 21 N -6.08 0.00 0.70 1.22 1.10 -1.26 -5.04 121.20 111.84 1xsa s ILE 21 Ca -0.13 -0.17 -0.16 0.00 -0.51 0.00 0.00 60.65 59.68 1xsa s ILE 21 Cb 0.17 -1.28 0.02 0.00 0.15 0.00 0.00 42.46 41.52 1xsa s ILE 21 CO 0.75 0.00 1.22 -2.65 -2.11 0.00 0.00 174.94 172.15 1xsa n PRO 22 N -0.30 0.77 0.00 3.50 -0.02 -1.26 -4.30 135.00 133.38 1xsa n PRO 22 Ca -0.08 0.32 0.00 0.00 -2.02 0.00 0.00 63.50 61.73 1xsa n PRO 22 Cb 0.61 -2.46 0.00 0.00 -0.02 0.00 0.00 33.50 31.64 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 -2.27 0.00 0.03 -0.52 5.02 -1.26 -4.89 118.16 114.27 1xsa n LYS 23 Ca 0.15 0.00 -0.22 0.00 -2.02 0.00 0.00 58.31 56.22 1xsa n LYS 23 Cb 0.49 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 35.36 1xsa n LYS 23 CO 0.00 0.00 0.00 -0.39 -0.52 0.00 0.00 177.40 176.49 1xsa h VAL 24 N 0.00 0.93 0.00 -0.18 -1.51 -1.98 -3.46 116.25 110.06 1xsa h VAL 24 Ca 0.00 -2.44 0.00 0.00 -1.23 0.00 0.00 66.70 63.03 1xsa h VAL 24 Cb 0.00 2.70 0.00 0.00 -2.13 0.00 0.00 31.29 31.86 1xsa h VAL 24 CO 0.00 0.79 0.00 -0.67 -1.23 0.00 0.00 177.57 176.46 1xsa n ASP 25 N -3.73 0.00 -0.01 4.19 -0.08 -1.26 -4.94 116.55 110.71 1xsa n ASP 25 Ca -0.26 -0.08 0.14 0.00 -1.51 0.00 0.00 54.79 53.08 1xsa n ASP 25 Cb 0.99 0.00 0.66 0.00 2.34 0.00 0.00 41.12 45.12 1xsa n ASP 25 CO 0.00 0.00 0.00 0.59 0.12 0.00 0.00 177.20 177.91 1xsa n ASN 26 N 0.00 0.08 -1.35 1.67 3.02 -1.26 -4.93 115.26 112.49 1xsa n ASN 26 Ca 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 54.58 54.60 1xsa n ASN 26 Cb 0.03 -0.32 0.00 0.00 -0.61 0.00 0.00 39.78 38.89 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 -1.34 -4.89 0.18 6.41 3.02 -1.26 -4.46 115.26 112.91 1xsa n ASN 27 Ca 0.11 1.08 0.03 0.00 -0.03 0.00 0.00 54.58 55.77 1xsa n ASN 27 Cb 0.29 -3.61 0.39 0.00 -0.61 0.00 0.00 39.78 36.24 1xsa n ASN 27 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1xsa h ALA 28 N 0.11 1.47 -3.16 5.41 0.00 -1.88 -3.42 119.26 117.80 1xsa h ALA 28 Ca 0.00 -0.27 -0.60 0.00 0.00 0.00 0.00 54.91 54.04 1xsa h ALA 28 Cb 0.55 -0.06 -0.11 0.00 0.00 0.00 0.00 17.79 18.18 1xsa h ALA 28 CO 0.00 0.39 -0.40 0.42 0.00 0.00 0.00 179.25 179.66 1xsa s ILE 29 N -4.42 5.35 0.13 0.00 1.01 -1.25 0.10 121.20 122.13 1xsa s ILE 29 Ca -0.04 0.38 0.03 0.00 0.00 0.00 0.00 60.65 61.03 1xsa s ILE 29 Cb 0.15 -3.55 -0.04 0.00 0.01 0.00 0.00 42.46 39.02 1xsa s ILE 29 CO 0.72 0.42 -0.07 -1.61 0.00 0.00 0.00 174.94 174.40 1xsa s GLU 30 N 0.36 0.99 0.04 2.79 2.02 -0.57 -4.58 118.70 119.75 1xsa s GLU 30 Ca 0.13 -1.43 0.05 0.00 0.02 0.00 0.00 54.97 53.74 1xsa s GLU 30 Cb -0.12 -0.42 -0.04 0.00 0.10 0.00 0.00 34.13 33.65 1xsa s GLU 30 CO 0.01 0.01 -0.09 -0.06 0.02 0.00 0.00 175.26 175.16 1xsa s PHE 31 N -3.48 2.81 -0.36 1.61 0.08 1.51 -1.76 117.98 118.39 1xsa s PHE 31 Ca 0.16 -0.10 -0.08 0.00 0.12 0.00 0.00 56.93 57.04 1xsa s PHE 31 Cb 0.04 -1.54 0.04 0.00 -0.57 0.00 0.00 43.02 40.99 1xsa s PHE 31 CO -0.01 0.37 0.14 -1.17 -0.10 0.00 0.00 175.22 174.46 1xsa s LEU 32 N -1.67 4.51 0.39 -0.37 2.96 -1.01 -0.21 118.68 123.28 1xsa s LEU 32 Ca 0.18 -1.17 0.08 0.00 -0.22 0.00 0.00 54.13 53.00 1xsa s LEU 32 Cb -0.11 -1.91 -0.05 0.00 0.50 0.00 0.00 46.19 44.62 1xsa s LEU 32 CO 0.09 -0.37 0.18 -0.76 -1.32 0.00 0.00 176.35 174.18 1xsa s LEU 33 N 1.43 3.18 -0.03 -0.68 1.43 -1.11 -4.66 118.68 118.25 1xsa s LEU 33 Ca -0.00 -0.95 0.04 0.00 -1.03 0.00 0.00 54.13 52.18 1xsa s LEU 33 Cb -0.20 -1.58 -0.00 0.00 0.03 0.00 0.00 46.19 44.43 1xsa s LEU 33 CO 0.03 -0.47 -0.13 -0.76 0.23 0.00 0.00 176.35 175.25 1xsa s LEU 34 N -3.90 1.89 -0.41 1.79 1.43 0.26 -2.72 118.68 117.03 1xsa s LEU 34 Ca 0.41 -0.26 -0.13 0.00 -1.03 0.00 0.00 54.13 53.12 1xsa s LEU 34 Cb 0.01 -0.73 0.04 0.00 0.03 0.00 0.00 46.19 45.54 1xsa s LEU 34 CO 0.23 0.12 0.27 -1.58 0.23 0.00 0.00 176.35 175.62 1xsa s GLN 35 N 0.00 2.87 0.08 1.70 0.74 0.11 -0.10 119.66 125.06 1xsa s GLN 35 Ca -0.01 -1.14 -0.31 0.00 0.05 0.00 0.00 55.36 53.96 1xsa s GLN 35 Cb -0.09 -3.88 -0.08 0.00 1.10 0.00 0.00 33.01 30.07 1xsa s GLN 35 CO 0.01 -0.79 1.53 0.00 -0.55 0.00 0.00 175.29 175.49 1xsa s ALA 36 N 1.60 3.66 -0.64 1.58 0.00 -0.79 -3.25 121.76 123.92 1xsa s ALA 36 Ca 0.03 1.14 0.22 0.00 0.00 0.00 0.00 51.96 53.36 1xsa s ALA 36 Cb -0.20 -3.63 -0.09 0.00 0.00 0.00 0.00 23.12 19.20 1xsa s ALA 36 CO 0.07 -0.91 0.90 0.45 0.00 0.00 0.00 175.76 176.27 1xsa n SER 37 N 4.97 0.61 -0.49 0.00 2.88 -1.26 -2.77 113.62 117.56 1xsa n SER 37 Ca 0.14 -0.41 0.04 0.00 -1.33 0.00 0.00 58.87 57.31 1xsa n SER 37 Cb 0.41 1.05 0.11 0.00 -0.75 0.00 0.00 64.21 65.04 1xsa n SER 37 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1xsa n ASP 38 N -1.86 1.41 0.00 -3.46 4.64 -1.26 -4.80 116.55 111.22 1xsa n ASP 38 Ca 0.02 -2.02 0.00 0.00 -1.38 0.00 0.00 54.79 51.41 1xsa n ASP 38 Cb 0.42 -0.19 0.00 0.00 -1.04 0.00 0.00 41.12 40.32 1xsa n ASP 38 CO 0.00 0.00 0.00 0.61 -0.82 0.00 0.00 177.20 176.99 1xsa n GLY 39 N 0.86 3.55 1.24 0.27 0.00 -1.26 -5.00 105.19 104.86 1xsa n GLY 39 Ca 0.08 -0.36 0.12 0.00 0.00 0.00 0.00 46.02 45.86 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 0.00 0.77 -1.64 -0.61 -0.00 -1.26 -4.97 119.36 111.65 1xsa n ILE 40 Ca 0.00 -0.89 -0.00 0.00 -0.00 0.00 0.00 62.75 61.86 1xsa n ILE 40 Cb 0.00 0.73 0.00 0.00 -0.00 0.00 0.00 39.64 40.37 1xsa n ILE 40 CO 0.00 0.00 0.00 1.41 -0.00 0.00 0.00 176.55 177.96 1xsa n HIS 41 N 1.55 -0.30 -4.88 4.28 8.25 -1.11 -5.08 115.22 117.93 1xsa n HIS 41 Ca 0.22 0.12 -0.29 0.00 -0.26 0.00 0.00 57.72 57.50 1xsa n HIS 41 Cb 0.61 -1.74 -0.15 0.00 1.12 0.00 0.00 29.99 29.83 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 -2.28 2.17 0.05 4.41 -3.43 -1.25 -4.89 115.29 110.08 1xsa s HIS 42 Ca 0.01 -0.40 -0.20 0.00 -0.80 0.00 0.00 55.06 53.67 1xsa s HIS 42 Cb -0.00 -1.31 -0.06 0.00 -1.43 0.00 0.00 32.58 29.77 1xsa s HIS 42 CO 0.07 0.09 0.57 -1.58 -2.00 0.00 0.00 174.74 171.90 1xsa s TRP 43 N -0.77 3.76 -0.08 0.38 0.52 -1.26 -1.89 118.94 119.60 1xsa s TRP 43 Ca 0.10 1.24 -0.30 0.00 0.02 0.00 0.00 56.10 57.17 1xsa s TRP 43 Cb -0.10 -2.53 0.11 0.00 -1.15 0.00 0.00 33.47 29.81 1xsa s TRP 43 CO 0.02 0.51 0.91 -0.08 0.02 0.00 0.00 176.95 178.32 1xsa s THR 44 N -0.80 0.00 0.73 2.01 -1.32 0.86 -4.63 115.64 112.49 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 -0.19 -1.00 0.03 0.00 -1.51 0.00 0.00 72.50 69.83 1xsa s THR 44 CO 0.18 0.00 1.07 -2.16 -2.21 0.00 0.00 174.62 171.51 1xsa s PRO 45 N -1.88 2.64 -0.76 7.08 0.04 -1.26 0.90 135.00 141.76 1xsa s PRO 45 Ca -0.01 0.81 -0.26 0.00 0.04 0.00 0.00 61.00 61.59 1xsa s PRO 45 Cb -0.01 -1.97 -0.09 0.00 0.04 0.00 0.00 34.50 32.48 1xsa s PRO 45 CO -0.01 -1.27 2.22 -1.25 0.04 0.00 0.00 177.00 176.72 1xsa s PRO 46 N -5.10 2.06 0.01 0.56 0.04 -1.26 -4.83 135.00 126.47 1xsa s PRO 46 Ca 0.59 0.40 0.00 0.00 0.04 0.00 0.00 61.00 62.03 1xsa s PRO 46 Cb -0.14 -4.80 -0.01 0.00 0.04 0.00 0.00 34.50 29.59 1xsa s PRO 46 CO 0.55 -3.79 -0.03 -1.59 0.04 0.00 0.00 177.00 172.18 1xsa s LYS 47 N 8.05 0.23 0.19 4.56 0.00 -1.26 -3.45 119.74 128.06 1xsa s LYS 47 Ca 0.84 -0.33 0.02 0.00 0.00 0.00 0.00 55.97 56.50 1xsa s LYS 47 Cb -0.12 -0.05 -0.05 0.00 0.00 0.00 0.00 37.83 37.62 1xsa s LYS 47 CO 0.09 0.00 0.02 0.20 0.00 0.00 0.00 175.35 175.66 1xsa s GLY 48 N -0.72 1.31 0.81 0.59 0.00 -1.02 -4.95 107.32 103.35 1xsa s GLY 48 Ca -0.07 -1.64 -0.10 0.00 0.00 0.00 0.00 44.72 42.91 1xsa s GLY 48 CO -0.00 -1.54 1.11 -1.58 0.00 0.00 0.00 173.10 171.08 1xsa s HIS 49 N -3.68 2.33 -0.13 1.90 2.46 -1.26 -2.14 115.29 114.76 1xsa s HIS 49 Ca 0.26 1.62 -0.20 0.00 0.47 0.00 0.00 55.06 57.21 1xsa s HIS 49 Cb 0.06 -3.13 -0.04 0.00 -0.13 0.00 0.00 32.58 29.35 1xsa s HIS 49 CO 0.06 -2.06 0.58 0.54 -2.47 0.00 0.00 174.74 171.39 1xsa s VAL 50 N -2.84 5.10 0.82 0.89 0.11 -1.09 -4.80 120.40 118.59 1xsa s VAL 50 Ca 0.63 1.15 -0.12 0.00 -2.93 0.00 0.00 61.98 60.70 1xsa s VAL 50 Cb -0.19 -3.91 0.09 0.00 -1.53 0.00 0.00 36.38 30.84 1xsa s VAL 50 CO 0.56 0.24 1.18 -1.61 -3.33 0.00 0.00 175.10 172.14 1xsa s GLU 51 N 1.10 1.83 0.00 1.54 2.02 -1.26 -4.63 118.70 119.30 1xsa s GLU 51 Ca 0.30 0.02 0.00 0.00 0.02 0.00 0.00 54.97 55.31 1xsa s GLU 51 Cb -0.16 -1.96 0.00 0.00 0.10 0.00 0.00 34.13 32.11 1xsa s GLU 51 CO 0.12 -1.66 0.66 -0.35 0.02 0.00 0.00 175.26 174.05 1xsa n PRO 52 N -3.34 0.79 0.00 0.39 -0.04 -1.26 -3.32 135.00 128.23 1xsa n PRO 52 Ca 0.09 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.55 1xsa n PRO 52 Cb 0.61 -1.13 0.00 0.00 -0.04 0.00 0.00 33.50 32.94 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 0.23 0.00 3.94 0.55 0.00 -1.26 -5.09 105.19 103.56 1xsa n GLY 53 Ca 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.90 2.57 0.63 1.61 -1.05 -1.21 -5.10 118.70 115.25 1xsa s GLU 54 Ca 0.00 -0.40 0.04 0.00 -0.15 0.00 0.00 54.97 54.45 1xsa s GLU 54 Cb 0.00 -2.34 0.09 0.00 -0.44 0.00 0.00 34.13 31.44 1xsa s GLU 54 CO 0.00 -0.83 0.87 0.34 0.95 0.00 0.00 175.26 176.59 1xsa s ASP 55 N -4.40 4.82 0.01 0.83 -1.08 -1.26 -4.67 116.67 110.91 1xsa s ASP 55 Ca 0.56 -0.48 -0.20 0.00 -0.52 0.00 0.00 52.55 51.91 1xsa s ASP 55 Cb -0.10 -0.07 -0.11 0.00 -1.46 0.00 0.00 42.92 41.17 1xsa s ASP 55 CO 0.42 -1.51 1.02 0.44 0.52 0.00 0.00 175.17 176.06 1xsa h ASP 56 N -0.13 -0.62 -0.55 -0.34 3.32 -1.97 0.14 116.42 116.27 1xsa h ASP 56 Ca -0.35 0.02 -0.07 0.00 0.02 0.00 0.00 57.03 56.65 1xsa h ASP 56 Cb 1.28 0.16 -0.02 0.00 0.22 0.00 0.00 39.33 40.97 1xsa h ASP 56 CO 0.42 -0.34 0.07 0.25 -1.72 0.00 0.00 179.24 177.93 1xsa h LEU 57 N -0.94 0.89 -1.55 1.55 5.85 -1.96 -1.43 115.31 117.71 1xsa h LEU 57 Ca -0.07 -0.27 0.12 0.00 0.84 0.00 0.00 57.88 58.49 1xsa h LEU 57 Cb 0.56 -0.24 -0.05 0.00 0.37 0.00 0.00 40.66 41.31 1xsa h LEU 57 CO 0.12 0.93 0.46 -0.33 -0.34 0.00 0.00 178.44 179.29 1xsa h GLU 58 N 0.81 0.47 -0.37 1.25 4.39 -1.95 0.71 114.58 119.89 1xsa h GLU 58 Ca 0.16 -0.03 -0.07 0.00 0.34 0.00 0.00 59.36 59.77 1xsa h GLU 58 Cb 0.43 -0.11 -0.01 0.00 -0.10 0.00 0.00 28.75 28.97 1xsa h GLU 58 CO 0.01 0.31 -0.04 1.15 -1.16 0.00 0.00 179.01 179.29 1xsa h THR 59 N 0.48 1.27 -0.29 1.13 2.02 0.28 0.95 112.91 118.75 1xsa h THR 59 Ca 0.33 -1.06 -0.01 0.00 0.77 0.00 0.00 66.41 66.44 1xsa h THR 59 Cb 0.63 1.22 -0.01 0.00 -1.74 0.00 0.00 68.15 68.25 1xsa h THR 59 CO -0.11 0.35 0.14 0.00 0.37 0.00 0.00 175.52 176.28 1xsa h ALA 60 N 0.85 0.37 -0.73 6.16 0.00 0.46 0.55 119.26 126.93 1xsa h ALA 60 Ca 0.10 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 1xsa h ALA 60 Cb 0.52 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.16 1xsa h ALA 60 CO 0.03 -0.08 0.42 -0.07 0.00 0.00 0.00 179.25 179.55 1xsa h LEU 61 N 0.34 0.88 -0.13 0.00 3.38 0.50 0.79 115.31 121.08 1xsa h LEU 61 Ca 0.10 -0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1xsa h LEU 61 Cb 0.10 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 1xsa h LEU 61 CO -0.01 0.69 0.04 -0.09 0.09 0.00 0.00 178.44 179.15 1xsa h ARG 62 N 1.00 0.20 -0.01 1.13 2.43 0.22 -2.85 114.38 116.50 1xsa h ARG 62 Ca 0.26 -0.04 -0.13 0.00 -0.81 0.00 0.00 59.98 59.26 1xsa h ARG 62 Cb -0.02 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.49 1xsa h ARG 62 CO -0.05 0.34 -0.61 0.00 -1.51 0.00 0.00 179.97 178.15 1xsa h ALA 63 N 0.85 0.98 -0.56 2.80 0.00 0.68 -2.82 119.26 121.18 1xsa h ALA 63 Ca 0.04 -0.55 0.09 0.00 0.00 0.00 0.00 54.91 54.49 1xsa h ALA 63 Cb 0.23 -0.10 -0.07 0.00 0.00 0.00 0.00 17.79 17.85 1xsa h ALA 63 CO -0.00 0.76 0.17 1.15 0.00 0.00 0.00 179.25 181.32 1xsa h THR 64 N 0.02 0.74 0.01 0.00 2.02 0.82 1.15 112.91 117.67 1xsa h THR 64 Ca -0.01 -0.11 -0.00 0.00 0.77 0.00 0.00 66.41 67.06 1xsa h THR 64 Cb 1.08 0.39 0.00 0.00 -1.74 0.00 0.00 68.15 67.87 1xsa h THR 64 CO 0.08 0.06 -0.01 0.06 0.37 0.00 0.00 175.52 176.08 1xsa h GLN 65 N 0.33 -0.02 -0.45 6.66 3.07 -0.33 -2.49 115.11 121.88 1xsa h GLN 65 Ca 0.28 0.00 -0.08 0.00 0.09 0.00 0.00 58.65 58.95 1xsa h GLN 65 Cb 0.37 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 27.92 1xsa h GLN 65 CO -0.32 0.75 -0.01 1.49 0.09 0.00 0.00 178.83 180.83 1xsa h GLU 66 N -0.85 0.81 -0.26 0.06 4.81 -1.30 3.84 114.58 121.68 1xsa h GLU 66 Ca -0.00 -0.26 -0.19 0.00 -0.13 0.00 0.00 59.36 58.77 1xsa h GLU 66 Cb 0.78 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 30.09 1xsa h GLU 66 CO 0.00 0.87 -0.59 0.93 -0.73 0.00 0.00 179.01 179.49 1xsa h GLU 67 N 0.65 0.86 0.00 1.92 4.39 0.12 -2.48 114.58 120.05 1xsa h GLU 67 Ca 0.13 -0.57 -0.02 0.00 0.34 0.00 0.00 59.36 59.23 1xsa h GLU 67 Cb 0.52 0.08 -0.00 0.00 -0.10 0.00 0.00 28.75 29.24 1xsa h GLU 67 CO 0.03 1.20 -1.20 0.00 -1.16 0.00 0.00 179.01 177.88 1xsa n ALA 68 N -2.58 2.09 0.00 3.43 0.00 -0.97 -4.40 120.51 118.08 1xsa n ALA 68 Ca -0.05 -0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.26 1xsa n ALA 68 Cb 0.65 -0.06 0.00 0.00 0.00 0.00 0.00 19.45 20.04 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 2.40 0.92 3.58 0.00 0.00 1.27 0.23 105.19 113.58 1xsa n GLY 69 Ca -0.02 0.00 -0.34 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 -2.00 4.44 0.44 -0.61 1.01 -0.99 -4.23 121.20 119.26 1xsa s ILE 70 Ca 0.00 -0.16 0.07 0.00 0.00 0.00 0.00 60.65 60.56 1xsa s ILE 70 Cb 0.00 -2.98 0.01 0.00 0.01 0.00 0.00 42.46 39.50 1xsa s ILE 70 CO 0.00 0.47 0.60 -1.61 0.00 0.00 0.00 174.94 174.40 1xsa s GLU 71 N 0.38 2.79 0.47 2.79 2.02 -1.26 -0.03 118.70 125.86 1xsa s GLU 71 Ca 0.00 -1.17 0.23 0.00 0.02 0.00 0.00 54.97 54.04 1xsa s GLU 71 Cb -0.13 -2.72 1.19 0.00 0.10 0.00 0.00 34.13 32.57 1xsa s GLU 71 CO 0.01 -0.34 1.98 0.00 0.02 0.00 0.00 175.26 176.94 1xsa h ALA 72 N 0.56 1.31 -0.86 5.21 0.00 -1.85 -2.67 119.26 120.96 1xsa h ALA 72 Ca -0.40 -0.17 0.15 0.00 0.00 0.00 0.00 54.91 54.49 1xsa h ALA 72 Cb 1.28 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.98 1xsa h ALA 72 CO 0.46 0.24 0.56 0.78 0.00 0.00 0.00 179.25 181.29 1xsa h GLY 73 N 1.03 1.04 -1.78 0.00 0.00 -2.00 0.64 103.07 101.99 1xsa h GLY 73 Ca -0.00 -0.25 0.00 0.00 0.00 0.00 0.00 47.33 47.07 1xsa h GLY 73 CO 0.02 0.07 -0.04 0.61 0.00 0.00 0.00 176.54 177.21 1xsa n GLN 74 N -4.54 2.13 -4.31 4.80 10.64 -1.02 -4.92 117.38 120.16 1xsa n GLN 74 Ca 0.17 -1.80 -0.29 0.00 -1.83 0.00 0.00 57.00 53.24 1xsa n GLN 74 Cb 0.51 -1.44 -0.11 0.00 -0.86 0.00 0.00 30.24 28.34 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 -1.96 2.74 -0.21 2.61 1.43 0.22 -1.60 118.68 121.92 1xsa s LEU 75 Ca 0.26 -0.53 0.01 0.00 -1.03 0.00 0.00 54.13 52.84 1xsa s LEU 75 Cb 0.19 -1.58 0.03 0.00 0.03 0.00 0.00 46.19 44.86 1xsa s LEU 75 CO 0.31 0.18 -0.16 0.28 0.23 0.00 0.00 176.35 177.19 1xsa s THR 76 N -1.14 2.21 -0.87 5.49 -1.32 -1.04 -4.76 115.64 114.21 1xsa s THR 76 Ca 0.18 -1.09 -0.25 0.00 -1.21 0.00 0.00 61.69 59.32 1xsa s THR 76 Cb -0.11 -2.04 -0.08 0.00 -1.51 0.00 0.00 72.50 68.76 1xsa s THR 76 CO 0.10 0.38 2.12 -0.63 -2.21 0.00 0.00 174.62 174.38 1xsa s ILE 77 N 1.26 3.28 0.34 5.08 -1.09 -1.26 -3.09 121.20 125.72 1xsa s ILE 77 Ca 0.01 -0.24 0.11 0.00 -2.23 0.00 0.00 60.65 58.30 1xsa s ILE 77 Cb -0.15 -3.65 0.33 0.00 -1.58 0.00 0.00 42.46 37.41 1xsa s ILE 77 CO -0.10 -0.59 1.78 0.40 -1.23 0.00 0.00 174.94 175.19 1xsa h ILE 78 N 7.39 0.64 0.00 2.92 5.03 -1.71 -3.45 117.51 128.33 1xsa h ILE 78 Ca 0.06 -0.21 0.00 0.00 -0.12 0.00 0.00 64.86 64.59 1xsa h ILE 78 Cb 1.00 -0.03 0.00 0.00 -3.03 0.00 0.00 36.82 34.76 1xsa h ILE 78 CO 1.13 0.11 0.00 1.21 -0.68 0.00 0.00 178.15 179.92 1xsa n GLU 79 N -4.72 0.00 0.00 2.37 2.13 -1.21 -4.82 120.64 114.38 1xsa n GLU 79 Ca 0.24 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.06 1xsa n GLU 79 Cb 0.68 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.39 1xsa n GLU 79 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1xsa n GLY 80 N 0.00 0.35 3.39 8.31 0.00 -1.26 -4.29 105.19 111.69 1xsa n GLY 80 Ca 0.00 -0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 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 3.04 -0.24 1.61 5.36 -1.26 -5.05 117.98 121.44 1xsa s PHE 81 Ca 0.00 -0.63 -0.03 0.00 -0.96 0.00 0.00 56.93 55.31 1xsa s PHE 81 Cb 0.00 -2.19 0.13 0.00 -0.34 0.00 0.00 43.02 40.62 1xsa s PHE 81 CO 0.00 -0.44 0.37 0.21 -1.46 0.00 0.00 175.22 173.90 1xsa s LYS 82 N 1.56 0.33 0.21 10.12 2.36 -1.26 -3.89 119.74 129.17 1xsa s LYS 82 Ca 0.06 0.56 -0.07 0.00 -2.55 0.00 0.00 55.97 53.96 1xsa s LYS 82 Cb -0.15 -0.46 -0.02 0.00 -1.05 0.00 0.00 37.83 36.16 1xsa s LYS 82 CO 0.01 -0.61 0.30 1.03 1.55 0.00 0.00 175.35 177.63 1xsa s ARG 83 N 2.54 1.32 -0.60 4.03 1.81 -1.25 -5.00 118.95 121.80 1xsa s ARG 83 Ca 0.11 -1.37 -0.25 0.00 -1.72 0.00 0.00 55.73 52.50 1xsa s ARG 83 Cb -0.15 0.37 0.04 0.00 -0.45 0.00 0.00 34.95 34.76 1xsa s ARG 83 CO -0.15 -0.49 1.02 -1.21 -0.68 0.00 0.00 175.30 173.78 1xsa s GLU 84 N -4.06 3.30 0.07 3.54 8.01 -1.26 -2.46 118.70 125.84 1xsa s GLU 84 Ca 0.27 -0.29 -0.30 0.00 0.01 0.00 0.00 54.97 54.66 1xsa s GLU 84 Cb 0.03 -4.09 -0.05 0.00 -4.31 0.00 0.00 34.13 25.70 1xsa s GLU 84 CO 0.08 -1.65 1.11 -1.17 0.01 0.00 0.00 175.26 173.64 1xsa s LEU 85 N 4.32 4.40 -0.04 1.80 2.96 6.88 -4.65 118.68 134.35 1xsa s LEU 85 Ca 0.31 1.93 0.02 0.00 -0.22 0.00 0.00 54.13 56.18 1xsa s LEU 85 Cb -0.12 -3.58 0.01 0.00 0.50 0.00 0.00 46.19 42.99 1xsa s LEU 85 CO 0.18 -0.34 -0.10 0.20 -1.32 0.00 0.00 176.35 174.97 1xsa s ASN 86 N 0.74 1.38 0.22 3.68 0.02 -1.26 0.42 114.94 120.14 1xsa s ASN 86 Ca 0.54 -0.22 -0.18 0.00 -1.02 0.00 0.00 52.86 51.99 1xsa s ASN 86 Cb -0.27 -0.48 0.02 0.00 0.02 0.00 0.00 41.25 40.54 1xsa s ASN 86 CO 0.30 0.05 0.56 -0.72 0.02 0.00 0.00 177.10 177.31 1xsa s TYR 87 N 0.40 -0.09 -0.10 2.20 1.13 -1.22 -4.76 117.35 114.91 1xsa s TYR 87 Ca -0.07 -0.26 0.16 0.00 -1.41 0.00 0.00 57.07 55.48 1xsa s TYR 87 Cb -0.11 0.44 -0.24 0.00 -1.10 0.00 0.00 41.96 40.95 1xsa s TYR 87 CO 0.01 -0.98 0.38 1.33 -2.51 0.00 0.00 175.55 173.78 1xsa n VAL 88 N -0.37 0.00 0.00 -3.49 0.24 -1.26 -3.01 118.33 110.44 1xsa n VAL 88 Ca -0.08 -0.34 0.00 0.00 -2.04 0.00 0.00 64.34 61.88 1xsa n VAL 88 Cb 0.62 0.23 0.00 0.00 -1.47 0.00 0.00 33.84 33.22 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 -1.97 0.00 -0.77 2.33 0.00 -1.26 0.18 120.51 119.01 1xsa n ALA 89 Ca -0.02 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.27 1xsa n ALA 89 Cb 0.39 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.88 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 1.72 -3.28 0.00 1.74 -1.26 -4.76 116.66 110.83 1xsa n ARG 90 Ca 0.00 -1.43 -0.21 0.00 -0.77 0.00 0.00 57.85 55.43 1xsa n ARG 90 Cb 0.00 -1.56 0.06 0.00 -1.02 0.00 0.00 32.46 29.93 1xsa n ARG 90 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 1xsa n ASN 91 N 0.37 -5.94 -3.54 0.55 5.03 0.47 -4.95 115.26 107.25 1xsa n ASN 91 Ca 0.28 -0.40 -0.27 0.00 0.87 0.00 0.00 54.58 55.06 1xsa n ASN 91 Cb 0.62 -4.64 -0.10 0.00 -1.02 0.00 0.00 39.78 34.64 1xsa n ASN 91 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72 1xsa n LYS 92 N -4.28 0.99 -1.51 3.52 5.02 0.48 -5.04 118.16 117.35 1xsa n LYS 92 Ca -0.04 -3.75 -0.45 0.00 -2.02 0.00 0.00 58.31 52.06 1xsa n LYS 92 Cb 0.58 -1.87 -0.06 0.00 -0.02 0.00 0.00 35.03 33.65 1xsa n LYS 92 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 1xsa n PRO 93 N 2.22 1.15 -4.20 1.97 -0.02 -1.26 -4.49 135.00 130.36 1xsa n PRO 93 Ca 0.26 0.25 -0.12 0.00 -2.02 0.00 0.00 63.50 61.86 1xsa n PRO 93 Cb 0.44 -2.75 -0.10 0.00 -0.02 0.00 0.00 33.50 31.06 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 6.99 1.07 0.00 -0.52 -2.85 -1.16 -5.01 119.74 118.26 1xsa s LYS 94 Ca 1.08 -1.53 -0.15 0.00 -1.00 0.00 0.00 55.97 54.37 1xsa s LYS 94 Cb -0.63 0.03 -0.06 0.00 -2.06 0.00 0.00 37.83 35.11 1xsa s LYS 94 CO 0.41 -0.24 0.42 0.99 0.10 0.00 0.00 175.35 177.03 1xsa s THR 95 N -3.91 5.01 -0.03 3.79 2.01 -0.85 -3.38 115.64 118.28 1xsa s THR 95 Ca 0.27 0.87 0.01 0.00 0.31 0.00 0.00 61.69 63.16 1xsa s THR 95 Cb 0.07 -3.73 0.02 0.00 0.01 0.00 0.00 72.50 68.87 1xsa s THR 95 CO 0.05 0.57 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.82 1xsa s VAL 96 N -1.06 0.47 -0.15 3.82 1.01 1.40 0.34 120.40 126.24 1xsa s VAL 96 Ca 0.24 -0.12 -0.06 0.00 0.00 0.00 0.00 61.98 62.04 1xsa s VAL 96 Cb -0.17 -0.49 -0.04 0.00 0.00 0.00 0.00 36.38 35.69 1xsa s VAL 96 CO 0.14 0.19 0.04 -0.63 0.00 0.00 0.00 175.10 174.85 1xsa s ILE 97 N 0.69 4.65 -0.10 2.22 1.01 0.11 1.01 121.20 130.80 1xsa s ILE 97 Ca -0.09 -0.10 0.03 0.00 0.00 0.00 0.00 60.65 60.49 1xsa s ILE 97 Cb -0.12 -3.05 -0.01 0.00 0.01 0.00 0.00 42.46 39.29 1xsa s ILE 97 CO -0.00 0.52 -0.18 -0.31 0.00 0.00 0.00 174.94 174.96 1xsa s TYR 98 N -0.09 2.66 0.24 3.97 1.51 -1.03 0.34 117.35 124.96 1xsa s TYR 98 Ca 0.06 -0.72 0.12 0.00 -1.01 0.00 0.00 57.07 55.51 1xsa s TYR 98 Cb -0.12 -1.74 -0.05 0.00 -0.11 0.00 0.00 41.96 39.94 1xsa s TYR 98 CO 0.01 -0.23 -0.21 -1.58 -1.11 0.00 0.00 175.55 172.44 1xsa s TRP 99 N 0.14 2.32 0.15 2.71 0.51 -0.84 -3.82 118.94 120.11 1xsa s TRP 99 Ca -0.10 -0.33 -0.26 0.00 -2.12 0.00 0.00 56.10 53.29 1xsa s TRP 99 Cb -0.16 -1.08 -0.08 0.00 -0.81 0.00 0.00 33.47 31.35 1xsa s TRP 99 CO 0.06 0.61 0.80 -0.51 -0.51 0.00 0.00 176.95 177.40 1xsa s LEU 100 N -3.12 4.57 -0.03 2.99 1.43 -1.25 0.43 118.68 123.69 1xsa s LEU 100 Ca 0.26 1.64 -0.06 0.00 -1.03 0.00 0.00 54.13 54.94 1xsa s LEU 100 Cb -0.06 -3.32 0.01 0.00 0.03 0.00 0.00 46.19 42.84 1xsa s LEU 100 CO 0.13 0.16 0.14 0.00 0.23 0.00 0.00 176.35 177.01 1xsa s ALA 101 N -0.90 -0.34 -0.06 4.21 0.00 -0.40 -1.78 121.76 122.48 1xsa s ALA 101 Ca 0.37 0.19 0.04 0.00 0.00 0.00 0.00 51.96 52.56 1xsa s ALA 101 Cb -0.23 -0.11 0.00 0.00 0.00 0.00 0.00 23.12 22.79 1xsa s ALA 101 CO 0.26 -0.13 -0.17 -2.00 0.00 0.00 0.00 175.76 173.73 1xsa s GLU 102 N -0.50 1.95 -0.46 0.00 2.12 -1.18 -1.90 118.70 118.73 1xsa s GLU 102 Ca -0.06 -0.59 -0.25 0.00 0.36 0.00 0.00 54.97 54.43 1xsa s GLU 102 Cb -0.04 -1.62 0.03 0.00 0.26 0.00 0.00 34.13 32.76 1xsa s GLU 102 CO 0.01 0.16 0.91 0.14 -0.54 0.00 0.00 175.26 175.94 1xsa s VAL 103 N 0.29 4.49 -1.23 3.70 -7.23 -1.20 -2.50 120.40 116.72 1xsa s VAL 103 Ca -0.10 0.71 0.12 0.00 -1.81 0.00 0.00 61.98 60.90 1xsa s VAL 103 Cb -0.14 -4.43 0.15 0.00 0.56 0.00 0.00 36.38 32.53 1xsa s VAL 103 CO 0.04 -0.83 1.32 2.29 -0.31 0.00 0.00 175.10 177.61 1xsa n LYS 104 N 7.13 0.09 -3.36 4.82 2.85 -0.62 -4.13 118.16 124.93 1xsa n LYS 104 Ca 0.06 0.23 -0.45 0.00 -1.05 0.00 0.00 58.31 57.10 1xsa n LYS 104 Cb 0.48 -1.50 -0.05 0.00 -0.65 0.00 0.00 35.03 33.31 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 -2.77 6.14 0.50 -5.58 1.01 -1.26 -4.89 116.67 109.82 1xsa s ASP 105 Ca 0.09 -1.91 0.22 0.00 0.71 0.00 0.00 52.55 51.65 1xsa s ASP 105 Cb 0.08 -2.17 1.30 0.00 1.01 0.00 0.00 42.92 43.13 1xsa s ASP 105 CO 0.19 -0.80 1.99 0.22 0.21 0.00 0.00 175.17 176.98 1xsa h TYR 106 N 8.68 0.13 -0.77 4.23 5.03 -1.99 0.45 116.97 132.72 1xsa h TYR 106 Ca -0.24 0.00 -0.34 0.00 2.58 0.00 0.00 58.73 60.73 1xsa h TYR 106 Cb 1.09 -0.04 -0.20 0.00 1.55 0.00 0.00 36.73 39.13 1xsa h TYR 106 CO 0.74 0.05 0.38 -0.25 -1.32 0.00 0.00 178.16 177.76 1xsa n ASP 107 N -4.41 3.92 -4.33 -2.11 8.00 -1.26 -5.02 116.55 111.34 1xsa n ASP 107 Ca 0.10 -3.48 -0.39 0.00 0.71 0.00 0.00 54.79 51.73 1xsa n ASP 107 Cb 0.55 -0.76 0.02 0.00 -0.02 0.00 0.00 41.12 40.91 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 -0.78 0.80 -3.15 2.53 3.14 0.16 -4.84 118.33 116.19 1xsa n VAL 108 Ca 0.47 -0.50 -0.43 0.00 -2.96 0.00 0.00 64.34 60.92 1xsa n VAL 108 Cb 1.44 -0.23 -0.07 0.00 -1.06 0.00 0.00 33.84 33.93 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 -1.34 3.19 -1.01 1.45 2.56 -1.26 -4.98 118.70 117.31 1xsa s GLU 109 Ca 0.61 -0.62 -0.22 0.00 0.00 0.00 0.00 54.97 54.74 1xsa s GLU 109 Cb -0.50 -4.01 0.07 0.00 2.00 0.00 0.00 34.13 31.68 1xsa s GLU 109 CO 0.62 -1.09 1.40 0.42 -0.56 0.00 0.00 175.26 176.05 1xsa s ILE 110 N 2.70 4.07 -0.25 -3.70 -1.09 -1.26 -4.35 121.20 117.32 1xsa s ILE 110 Ca 0.19 -0.94 -0.15 0.00 -2.23 0.00 0.00 60.65 57.52 1xsa s ILE 110 Cb -0.16 -5.01 -0.04 0.00 -1.58 0.00 0.00 42.46 35.67 1xsa s ILE 110 CO 0.16 -1.86 0.37 -0.13 -1.23 0.00 0.00 174.94 172.24 1xsa s ARG 111 N 4.54 4.06 -0.44 2.79 0.52 0.62 -4.83 118.95 126.21 1xsa s ARG 111 Ca 0.44 0.06 -0.17 0.00 -0.52 0.00 0.00 55.73 55.54 1xsa s ARG 111 Cb -0.01 -3.62 0.03 0.00 0.52 0.00 0.00 34.95 31.88 1xsa s ARG 111 CO -0.10 -0.19 0.43 -0.51 0.02 0.00 0.00 175.30 174.95 1xsa s LEU 112 N 1.81 5.05 0.86 2.53 1.43 -1.23 0.50 118.68 129.63 1xsa s LEU 112 Ca 0.16 -0.86 -0.11 0.00 -1.03 0.00 0.00 54.13 52.28 1xsa s LEU 112 Cb -0.15 -2.32 0.11 0.00 0.03 0.00 0.00 46.19 43.86 1xsa s LEU 112 CO 0.09 -0.61 1.09 -0.44 0.23 0.00 0.00 176.35 176.71 1xsa s SER 113 N 2.03 3.79 -0.96 2.29 0.01 -0.93 -4.68 113.70 115.24 1xsa s SER 113 Ca 0.10 1.51 -0.23 0.00 1.31 0.00 0.00 55.95 58.64 1xsa s SER 113 Cb -0.19 -2.21 -0.25 0.00 0.21 0.00 0.00 66.02 63.58 1xsa s SER 113 CO 0.12 -2.44 2.42 1.57 0.41 0.00 0.00 173.24 175.32 1xsa n HIS 114 N -3.76 0.36 0.00 2.43 -0.00 -1.26 -3.10 115.22 109.88 1xsa n HIS 114 Ca 0.07 0.24 0.00 0.00 0.46 0.00 0.00 57.72 58.50 1xsa n HIS 114 Cb 0.55 -1.68 0.00 0.00 -0.12 0.00 0.00 29.99 28.74 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 7.22 0.00 -4.70 1.57 2.13 -1.26 -5.10 120.64 120.50 1xsa n GLU 115 Ca 0.64 0.00 -0.33 0.00 0.66 0.00 0.00 57.16 58.13 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 2.87 -0.16 4.31 3.76 -1.18 -4.09 115.29 120.80 1xsa s HIS 116 Ca 0.00 -0.10 0.08 0.00 -0.15 0.00 0.00 55.06 54.89 1xsa s HIS 116 Cb 0.00 -1.71 0.16 0.00 1.11 0.00 0.00 32.58 32.13 1xsa s HIS 116 CO 0.00 0.22 1.10 1.04 -0.85 0.00 0.00 174.74 176.26 1xsa n GLN 117 N 2.43 2.47 -3.76 1.40 6.02 -1.22 -4.64 117.38 120.09 1xsa n GLN 117 Ca -0.18 -1.97 -0.12 0.00 -0.01 0.00 0.00 57.00 54.72 1xsa n GLN 117 Cb 0.53 -1.23 -0.12 0.00 1.02 0.00 0.00 30.24 30.43 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 -1.68 -0.61 -0.17 -1.58 0.00 -1.20 -4.97 121.76 111.56 1xsa s ALA 118 Ca 0.15 0.87 -0.15 0.00 0.00 0.00 0.00 51.96 52.83 1xsa s ALA 118 Cb 0.12 -0.53 0.04 0.00 0.00 0.00 0.00 23.12 22.75 1xsa s ALA 118 CO 0.03 -0.16 0.44 1.52 0.00 0.00 0.00 175.76 177.60 1xsa s TYR 119 N 0.69 -0.50 0.02 0.00 1.13 -1.26 -0.71 117.35 116.72 1xsa s TYR 119 Ca -0.05 1.20 -0.05 0.00 -1.41 0.00 0.00 57.07 56.77 1xsa s TYR 119 Cb -0.06 0.17 -0.01 0.00 -1.10 0.00 0.00 41.96 40.97 1xsa s TYR 119 CO -0.04 -0.24 0.07 1.03 -2.51 0.00 0.00 175.55 173.86 1xsa s ARG 120 N 0.31 0.48 -0.41 -3.49 0.52 -1.10 -4.99 118.95 110.27 1xsa s ARG 120 Ca -0.01 -0.60 -0.12 0.00 -0.52 0.00 0.00 55.73 54.48 1xsa s ARG 120 Cb -0.03 0.19 0.05 0.00 0.52 0.00 0.00 34.95 35.67 1xsa s ARG 120 CO -0.00 -0.11 0.28 -1.58 0.02 0.00 0.00 175.30 173.91 1xsa s TRP 121 N -1.90 3.26 0.41 -0.53 0.52 -1.26 -2.75 118.94 116.69 1xsa s TRP 121 Ca -0.11 -1.00 0.03 0.00 0.02 0.00 0.00 56.10 55.04 1xsa s TRP 121 Cb -0.06 -2.74 -0.03 0.00 -1.15 0.00 0.00 33.47 29.49 1xsa s TRP 121 CO -0.02 -0.71 0.08 -0.51 0.02 0.00 0.00 176.95 175.81 1xsa s LEU 122 N 1.57 2.14 0.00 2.99 1.43 0.70 -4.80 118.68 122.72 1xsa s LEU 122 Ca 0.03 -1.58 -0.07 0.00 -1.03 0.00 0.00 54.13 51.48 1xsa s LEU 122 Cb -0.21 -0.34 0.15 0.00 0.03 0.00 0.00 46.19 45.82 1xsa s LEU 122 CO 0.06 -0.81 0.94 0.61 0.23 0.00 0.00 176.35 177.39 1xsa n GLY 123 N -0.93 -0.43 0.13 -3.19 0.00 -1.26 0.44 105.19 99.95 1xsa n GLY 123 Ca -0.08 -1.85 -0.09 0.00 0.00 0.00 0.00 46.02 44.01 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 0.21 0.15 0.99 5.85 -1.94 0.29 115.31 120.87 1xsa h LEU 124 Ca -0.31 0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.41 1xsa h LEU 124 Cb 0.97 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 41.97 1xsa h LEU 124 CO 0.26 0.16 -0.07 1.05 -0.34 0.00 0.00 178.44 179.50 1xsa h GLU 125 N 0.29 -0.20 -0.27 1.25 4.11 -1.99 0.55 114.58 118.32 1xsa h GLU 125 Ca 0.11 0.01 -0.06 0.00 0.07 0.00 0.00 59.36 59.49 1xsa h GLU 125 Cb 0.03 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.31 1xsa h GLU 125 CO -0.07 -0.11 -0.09 1.49 0.07 0.00 0.00 179.01 180.29 1xsa h GLU 126 N -0.23 0.44 0.00 1.06 4.81 -1.90 -1.27 114.58 117.49 1xsa h GLU 126 Ca -0.02 -0.11 -0.09 0.00 -0.13 0.00 0.00 59.36 59.01 1xsa h GLU 126 Cb 0.18 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.49 1xsa h GLU 126 CO 0.03 0.54 -0.43 0.00 -0.73 0.00 0.00 179.01 178.43 1xsa h ALA 127 N 1.49 1.07 -0.42 2.92 0.00 0.13 -2.98 119.26 121.48 1xsa h ALA 127 Ca 0.08 -0.39 -0.11 0.00 0.00 0.00 0.00 54.91 54.49 1xsa h ALA 127 Cb 0.42 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1xsa h ALA 127 CO 0.02 0.54 -0.18 0.00 0.00 0.00 0.00 179.25 179.63 1xsa h GLN 129 N 0.68 -0.00 -0.81 0.00 -0.00 -1.40 -2.92 115.11 110.66 1xsa h GLN 129 Ca 0.09 0.00 -0.02 0.00 -0.00 0.00 0.00 58.65 58.72 1xsa h GLN 129 Cb 0.74 0.00 -0.04 0.00 -0.00 0.00 0.00 27.48 28.18 1xsa h GLN 129 CO 0.06 0.39 0.43 -0.07 -0.00 0.00 0.00 178.83 179.63 1xsa h LEU 130 N -0.39 1.02 -0.71 0.06 3.38 -1.55 -2.64 115.31 114.48 1xsa h LEU 130 Ca -0.00 -0.11 0.10 0.00 0.09 0.00 0.00 57.88 57.96 1xsa h LEU 130 Cb 0.39 -0.26 -0.07 0.00 0.09 0.00 0.00 40.66 40.81 1xsa h LEU 130 CO 0.00 0.84 0.34 0.00 0.09 0.00 0.00 178.44 179.72 1xsa h ALA 131 N 1.22 0.97 0.00 1.53 0.00 -1.02 -3.37 119.26 118.60 1xsa h ALA 131 Ca 0.28 0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.25 1xsa h ALA 131 Cb 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.82 1xsa h ALA 131 CO -0.04 -0.07 0.00 0.94 0.00 0.00 0.00 179.25 180.08 1xsa n GLN 132 N -4.88 0.00 -4.28 0.00 -0.06 -1.00 -4.89 117.38 102.27 1xsa n GLN 132 Ca 0.11 0.00 -0.35 0.00 -2.00 0.00 0.00 57.00 54.76 1xsa n GLN 132 Cb 0.28 -3.83 -0.09 0.00 -4.06 0.00 0.00 30.24 22.54 1xsa n GLN 132 CO 0.00 0.00 0.00 -0.06 -0.20 0.00 0.00 177.06 176.80 1xsa s PHE 133 N -0.85 3.22 0.02 3.69 0.08 -1.26 -5.02 117.98 117.86 1xsa s PHE 133 Ca 0.00 0.20 -0.26 0.00 0.12 0.00 0.00 56.93 57.00 1xsa s PHE 133 Cb 0.00 -1.84 -0.17 0.00 -0.57 0.00 0.00 43.02 40.44 1xsa s PHE 133 CO 0.00 0.46 1.37 1.57 -0.10 0.00 0.00 175.22 178.52 1xsa h LYS 134 N 5.33 -0.30 -0.77 0.44 2.10 -1.93 0.51 116.57 121.95 1xsa h LYS 134 Ca -0.49 0.02 0.05 0.00 -2.00 0.00 0.00 60.65 58.23 1xsa h LYS 134 Cb 1.19 0.07 -0.05 0.00 -0.90 0.00 0.00 32.23 32.55 1xsa h LYS 134 CO 0.56 -0.01 0.50 0.93 -2.00 0.00 0.00 179.45 179.44 1xsa h GLU 135 N -0.58 0.84 -0.22 0.07 5.08 -1.96 0.12 114.58 117.94 1xsa h GLU 135 Ca -0.03 -0.05 -0.04 0.00 -1.00 0.00 0.00 59.36 58.24 1xsa h GLU 135 Cb 0.42 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.48 1xsa h GLU 135 CO 0.05 0.56 -0.02 1.98 -1.00 0.00 0.00 179.01 180.58 1xsa h MET 136 N 0.87 0.39 -0.42 2.33 4.05 -1.86 0.54 114.93 120.85 1xsa h MET 136 Ca 0.32 -0.14 0.02 0.00 -0.28 0.00 0.00 59.70 59.63 1xsa h MET 136 Cb 0.17 -0.03 -0.03 0.00 -0.80 0.00 0.00 31.60 30.91 1xsa h MET 136 CO -0.10 0.61 0.23 -0.22 0.23 0.00 0.00 176.91 177.66 1xsa h LYS 137 N 0.14 0.46 -0.23 0.39 3.64 0.13 0.11 116.57 121.21 1xsa h LYS 137 Ca 0.06 -0.03 -0.10 0.00 -1.27 0.00 0.00 60.65 59.31 1xsa h LYS 137 Cb 0.44 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 32.15 1xsa h LYS 137 CO 0.02 0.30 -0.28 0.00 -2.27 0.00 0.00 179.45 177.22 1xsa h ALA 138 N 1.20 1.10 -0.44 5.00 0.00 -0.68 0.12 119.26 125.56 1xsa h ALA 138 Ca 0.17 -0.35 0.01 0.00 0.00 0.00 0.00 54.91 54.74 1xsa h ALA 138 Cb 0.04 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 1xsa h ALA 138 CO -0.09 0.56 0.28 0.00 0.00 0.00 0.00 179.25 180.00 1xsa h ALA 139 N 1.32 0.56 -0.32 0.00 0.00 0.16 3.58 119.26 124.55 1xsa h ALA 139 Ca 0.05 -0.02 -0.14 0.00 0.00 0.00 0.00 54.91 54.80 1xsa h ALA 139 Cb 0.69 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.32 1xsa h ALA 139 CO 0.05 -0.02 -0.35 -0.07 0.00 0.00 0.00 179.25 178.87 1xsa h LEU 140 N 0.57 0.87 -0.00 0.00 3.38 -0.50 0.53 115.31 120.15 1xsa h LEU 140 Ca 0.17 -0.48 -0.00 0.00 0.09 0.00 0.00 57.88 57.66 1xsa h LEU 140 Cb -0.04 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 40.47 1xsa h LEU 140 CO -0.05 1.17 -0.00 -0.61 0.09 0.00 0.00 178.44 179.03 1xsa h GLN 141 N 0.58 0.01 -0.50 1.13 4.15 -0.17 0.43 115.11 120.74 1xsa h GLN 141 Ca 0.05 -0.00 -0.08 0.00 0.77 0.00 0.00 58.65 59.38 1xsa h GLN 141 Cb 0.93 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.60 1xsa h GLN 141 CO 0.09 0.57 -0.02 0.93 -1.93 0.00 0.00 178.83 178.47 1xsa h GLU 142 N -0.56 0.85 -0.66 1.69 5.08 0.67 -1.37 114.58 120.29 1xsa h GLU 142 Ca 0.00 -0.25 -0.04 0.00 -1.00 0.00 0.00 59.36 58.07 1xsa h GLU 142 Cb 0.57 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.70 1xsa h GLU 142 CO 0.00 0.87 0.26 0.78 -1.00 0.00 0.00 179.01 179.91 1xsa h GLY 143 N 0.98 1.06 1.29 -3.84 0.00 0.09 -2.01 103.07 100.65 1xsa h GLY 143 Ca 0.15 -0.58 -0.01 0.00 0.00 0.00 0.00 47.33 46.89 1xsa h GLY 143 CO 0.02 0.55 0.41 0.45 0.00 0.00 0.00 176.54 177.97 1xsa h HIS 144 N 0.93 0.91 -0.51 5.60 3.86 -0.32 -2.46 115.15 123.15 1xsa h HIS 144 Ca 0.22 -0.00 0.06 0.00 -1.16 0.00 0.00 60.37 59.49 1xsa h HIS 144 Cb 0.21 -0.30 -0.05 0.00 1.06 0.00 0.00 27.41 28.33 1xsa h HIS 144 CO 0.01 0.61 0.22 0.37 0.86 0.00 0.00 177.93 180.01 1xsa h GLN 145 N 0.95 0.42 -0.56 2.45 5.75 -0.50 -2.15 115.11 121.46 1xsa h GLN 145 Ca 0.25 -0.03 -0.05 0.00 -0.15 0.00 0.00 58.65 58.67 1xsa h GLN 145 Cb -0.02 -0.09 -0.02 0.00 1.07 0.00 0.00 27.48 28.41 1xsa h GLN 145 CO -0.05 0.28 0.16 0.35 -2.65 0.00 0.00 178.83 176.92 1xsa h PHE 146 N 0.43 0.93 -0.78 3.99 3.04 -1.29 -2.86 116.94 120.39 1xsa h PHE 146 Ca 0.24 -0.10 0.13 0.00 3.98 0.00 0.00 57.97 62.22 1xsa h PHE 146 Cb 0.21 -0.27 -0.09 0.00 2.56 0.00 0.00 35.95 38.37 1xsa h PHE 146 CO -0.13 0.79 0.37 -0.07 -2.02 0.00 0.00 178.31 177.24 1xsa h LEU 147 N 0.80 0.43 -2.00 0.59 3.38 -1.14 0.64 115.31 118.00 1xsa h LEU 147 Ca 0.18 0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.22 1xsa h LEU 147 Cb 0.31 0.03 -0.00 0.00 0.09 0.00 0.00 40.66 41.08 1xsa h LEU 147 CO -0.00 0.20 -0.07 0.00 0.09 0.00 0.00 178.44 178.65 1xsa n SER 149 N -4.17 0.00 -0.37 0.00 2.88 0.22 -4.08 113.62 108.09 1xsa n SER 149 Ca -0.03 0.22 0.00 0.00 -1.33 0.00 0.00 58.87 57.73 1xsa n SER 149 Cb 0.15 -0.40 0.00 0.00 -0.75 0.00 0.00 64.21 63.21 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 -1.40 0.00 0.86 2.46 5.41 0.13 -4.91 119.36 121.92 1xsa n ILE 150 Ca 0.10 0.00 0.05 0.00 1.00 0.00 0.00 62.75 63.90 1xsa n ILE 150 Cb 0.28 0.00 0.15 0.00 -0.71 0.00 0.00 39.64 39.36 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 1.87 -0.07 0.38 1.02 -1.26 -3.95 120.64 118.63 1xsa n GLU 151 Ca 0.00 -1.20 -0.04 0.00 -0.02 0.00 0.00 57.16 55.89 1xsa n GLU 151 Cb 0.00 -1.32 0.17 0.00 -0.02 0.00 0.00 31.44 30.26 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 3.52 1.08 0.00 0.62 0.00 -1.82 -3.51 119.26 119.15 1xsa h ALA 152 Ca 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.62 1xsa h ALA 152 Cb 0.52 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.14 1xsa h ALA 152 CO 0.03 0.57 0.00 1.28 0.00 0.00 0.00 179.25 181.12