#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 4.13 -0.06 1.61 0.04 -1.26 -5.02 135.00 134.43 1xsa s PRO 2 Ca 0.00 1.72 -0.17 0.00 0.04 0.00 0.00 61.00 62.60 1xsa s PRO 2 Cb 0.00 -2.67 -0.05 0.00 0.04 0.00 0.00 34.50 31.82 1xsa s PRO 2 CO 0.00 -0.22 0.44 -0.51 0.04 0.00 0.00 177.00 176.75 1xsa s LEU 3 N -2.47 4.36 -1.70 -3.56 1.43 -1.26 -4.17 118.68 111.31 1xsa s LEU 3 Ca 0.56 0.88 -0.12 0.00 -1.03 0.00 0.00 54.13 54.42 1xsa s LEU 3 Cb -0.28 -2.64 0.12 0.00 0.03 0.00 0.00 46.19 43.41 1xsa s LEU 3 CO 0.35 0.15 0.37 0.61 0.23 0.00 0.00 176.35 178.06 1xsa n GLY 4 N 2.64 -0.28 5.56 -3.19 0.00 -1.26 -3.91 105.19 104.76 1xsa n GLY 4 Ca -0.10 0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.05 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 -2.70 0.00 -4.89 1.61 7.64 -1.26 -4.40 113.62 109.63 1xsa n SER 5 Ca -0.10 0.00 -0.32 0.00 1.01 0.00 0.00 58.87 59.46 1xsa n SER 5 Cb 0.57 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.72 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 3.67 0.23 1.43 -1.94 -1.25 -4.91 119.30 116.53 1xsa s MET 6 Ca 0.00 0.01 -0.08 0.00 -1.71 0.00 0.00 55.69 53.91 1xsa s MET 6 Cb 0.00 -2.86 -0.07 0.00 2.01 0.00 0.00 34.83 33.91 1xsa s MET 6 CO 0.00 0.48 0.54 0.00 -0.01 0.00 0.00 175.02 176.02 1xsa s ALA 7 N -1.61 3.59 0.08 3.03 0.00 -1.26 -4.97 121.76 120.63 1xsa s ALA 7 Ca 0.40 -0.35 0.00 0.00 0.00 0.00 0.00 51.96 52.01 1xsa s ALA 7 Cb -0.12 -2.39 0.00 0.00 0.00 0.00 0.00 23.12 20.61 1xsa s ALA 7 CO 0.22 0.47 0.00 1.28 0.00 0.00 0.00 175.76 177.73 1xsa n LEU 8 N -0.27 0.42 -4.09 0.00 4.77 -1.26 -4.99 117.00 111.57 1xsa n LEU 8 Ca -0.00 0.13 -0.28 0.00 -0.03 0.00 0.00 56.01 55.83 1xsa n LEU 8 Cb 0.53 -0.08 -0.17 0.00 -2.33 0.00 0.00 43.42 41.37 1xsa n LEU 8 CO 0.46 -0.65 -0.50 0.00 -1.33 0.00 0.00 177.39 175.37 1xsa s ARG 9 N -1.54 2.23 0.35 3.23 1.70 -1.26 -1.62 118.95 122.05 1xsa s ARG 9 Ca 0.00 -0.59 0.08 0.00 -0.47 0.00 0.00 55.73 54.75 1xsa s ARG 9 Cb 0.00 -1.78 -0.05 0.00 -0.57 0.00 0.00 34.95 32.55 1xsa s ARG 9 CO 0.00 0.06 0.07 0.00 -1.08 0.00 0.00 175.30 174.35 1xsa s ALA 10 N 0.62 3.34 0.03 7.88 0.00 0.53 -2.65 121.76 131.51 1xsa s ALA 10 Ca -0.15 -1.95 0.02 0.00 0.00 0.00 0.00 51.96 49.88 1xsa s ALA 10 Cb -0.16 -0.46 -0.02 0.00 0.00 0.00 0.00 23.12 22.47 1xsa s ALA 10 CO 0.04 0.02 -0.06 0.00 0.00 0.00 0.00 175.76 175.76 1xsa s GLY 12 N -1.34 1.31 -0.16 0.00 0.00 0.81 -2.04 107.32 105.90 1xsa s GLY 12 Ca -0.09 -1.52 -0.00 0.00 0.00 0.00 0.00 44.72 43.11 1xsa s GLY 12 CO 0.00 -1.18 -0.14 1.08 0.00 0.00 0.00 173.10 172.86 1xsa s LEU 13 N -3.15 2.52 -0.95 0.66 1.43 -1.22 -1.54 118.68 116.42 1xsa s LEU 13 Ca 0.34 -0.46 -0.24 0.00 -1.03 0.00 0.00 54.13 52.74 1xsa s LEU 13 Cb 0.04 -1.58 -0.08 0.00 0.03 0.00 0.00 46.19 44.60 1xsa s LEU 13 CO 0.14 0.07 2.02 -0.63 0.23 0.00 0.00 176.35 178.18 1xsa s ILE 14 N 0.91 3.38 0.08 -0.59 -1.09 1.63 -4.65 121.20 120.87 1xsa s ILE 14 Ca -0.03 -0.41 -0.30 0.00 -2.23 0.00 0.00 60.65 57.68 1xsa s ILE 14 Cb -0.15 -3.97 -0.05 0.00 -1.58 0.00 0.00 42.46 36.71 1xsa s ILE 14 CO -0.01 -0.76 1.00 -0.63 -1.23 0.00 0.00 174.94 173.30 1xsa s ILE 15 N 11.41 4.51 0.02 2.92 1.01 -1.26 -1.50 121.20 138.31 1xsa s ILE 15 Ca 0.74 1.99 -0.19 0.00 0.00 0.00 0.00 60.65 63.18 1xsa s ILE 15 Cb -0.06 -4.27 0.04 0.00 0.01 0.00 0.00 42.46 38.18 1xsa s ILE 15 CO 0.05 0.26 0.43 0.72 0.00 0.00 0.00 174.94 176.39 1xsa s PHE 16 N 0.33 -0.30 -0.06 3.97 -0.12 -0.70 -1.88 117.98 119.22 1xsa s PHE 16 Ca 0.49 0.35 0.03 0.00 -0.05 0.00 0.00 56.93 57.75 1xsa s PHE 16 Cb -0.24 0.22 0.01 0.00 -0.63 0.00 0.00 43.02 42.38 1xsa s PHE 16 CO 0.30 -0.54 -0.13 0.50 -0.05 0.00 0.00 175.22 175.29 1xsa s ARG 17 N -2.10 1.66 -0.16 1.99 3.00 -0.73 -3.33 118.95 119.28 1xsa s ARG 17 Ca -0.08 -0.46 -0.09 0.00 -1.00 0.00 0.00 55.73 54.10 1xsa s ARG 17 Cb -0.02 -1.40 -0.05 0.00 0.00 0.00 0.00 34.95 33.49 1xsa s ARG 17 CO 0.00 0.09 0.16 -0.98 0.00 0.00 0.00 175.30 174.57 1xsa s ARG 18 N 0.45 3.93 0.73 5.12 1.70 -1.25 -1.63 118.95 127.99 1xsa s ARG 18 Ca -0.11 -0.14 0.00 0.00 -0.47 0.00 0.00 55.73 55.01 1xsa s ARG 18 Cb -0.14 -3.33 0.14 0.00 -0.57 0.00 0.00 34.95 31.05 1xsa s ARG 18 CO 0.03 0.47 1.00 0.00 -1.08 0.00 0.00 175.30 175.73 1xsa h LEU 20 N 0.00 0.88 -7.42 0.00 3.38 -1.99 -3.46 115.31 106.71 1xsa h LEU 20 Ca -0.33 0.03 0.16 0.00 0.09 0.00 0.00 57.88 57.83 1xsa h LEU 20 Cb 1.23 -0.15 -0.11 0.00 0.09 0.00 0.00 40.66 41.73 1xsa h LEU 20 CO 0.36 0.51 0.49 -0.51 0.09 0.00 0.00 178.44 179.39 1xsa s ILE 21 N -6.01 0.00 0.29 1.22 1.10 -1.26 -5.05 121.20 111.49 1xsa s ILE 21 Ca -0.12 -0.42 -0.30 0.00 -0.51 0.00 0.00 60.65 59.30 1xsa s ILE 21 Cb 0.20 -1.64 -0.11 0.00 0.15 0.00 0.00 42.46 41.07 1xsa s ILE 21 CO 0.80 0.00 1.53 -2.84 -2.11 0.00 0.00 174.94 172.32 1xsa s PRO 22 N -3.21 4.17 0.00 3.50 0.02 -1.26 -4.19 135.00 134.03 1xsa s PRO 22 Ca 0.10 2.48 0.00 0.00 0.02 0.00 0.00 61.00 63.60 1xsa s PRO 22 Cb -0.01 -3.05 0.00 0.00 0.02 0.00 0.00 34.50 31.46 1xsa s PRO 22 CO -0.02 -0.54 0.00 1.63 -0.33 0.00 0.00 177.00 177.74 1xsa n LYS 23 N 2.02 0.00 -0.07 5.54 4.76 -1.26 -4.87 118.16 124.28 1xsa n LYS 23 Ca 0.07 0.00 -0.14 0.00 -2.87 0.00 0.00 58.31 55.37 1xsa n LYS 23 Cb 0.39 0.00 -0.14 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 1.53 -0.08 -0.18 0.24 -1.26 -4.85 118.33 113.73 1xsa n VAL 24 Ca 0.00 -0.73 0.00 0.00 -2.04 0.00 0.00 64.34 61.57 1xsa n VAL 24 Cb 0.00 -1.06 0.00 0.00 -1.47 0.00 0.00 33.84 31.31 1xsa n VAL 24 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 1xsa n ASP 25 N -3.07 0.00 -0.01 -1.34 2.03 -1.26 -4.94 116.55 107.95 1xsa n ASP 25 Ca -0.33 -0.04 0.15 0.00 0.52 0.00 0.00 54.79 55.09 1xsa n ASP 25 Cb 1.07 0.00 0.76 0.00 -0.72 0.00 0.00 41.12 42.23 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 0.06 -1.65 1.67 3.02 -1.26 -5.01 115.26 112.09 1xsa n ASN 26 Ca 0.00 -0.28 0.00 0.00 -0.03 0.00 0.00 54.58 54.27 1xsa n ASN 26 Cb 0.02 -0.23 0.00 0.00 -0.61 0.00 0.00 39.78 38.96 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 -1.22 -8.88 0.29 6.41 5.03 -1.26 -4.40 115.26 111.23 1xsa n ASN 27 Ca 0.15 1.54 0.15 0.00 0.87 0.00 0.00 54.58 57.29 1xsa n ASN 27 Cb 0.23 -5.15 0.88 0.00 -1.02 0.00 0.00 39.78 34.72 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 1.15 1.41 -2.88 5.41 0.00 -1.89 -3.41 119.26 119.06 1xsa h ALA 28 Ca 0.00 -0.03 -0.59 0.00 0.00 0.00 0.00 54.91 54.29 1xsa h ALA 28 Cb 0.37 -0.01 -0.08 0.00 0.00 0.00 0.00 17.79 18.08 1xsa h ALA 28 CO 0.00 0.05 -0.20 0.42 0.00 0.00 0.00 179.25 179.51 1xsa s ILE 29 N -4.46 5.16 0.11 0.00 -1.09 -1.26 0.15 121.20 119.81 1xsa s ILE 29 Ca -0.04 0.82 0.03 0.00 -2.23 0.00 0.00 60.65 59.23 1xsa s ILE 29 Cb 0.14 -3.74 -0.04 0.00 -1.58 0.00 0.00 42.46 37.24 1xsa s ILE 29 CO 0.55 0.42 -0.09 -1.61 -1.23 0.00 0.00 174.94 172.99 1xsa s GLU 30 N 0.03 0.87 0.02 2.79 2.02 -0.65 -4.52 118.70 119.26 1xsa s GLU 30 Ca 0.23 -1.26 0.03 0.00 0.02 0.00 0.00 54.97 53.99 1xsa s GLU 30 Cb -0.15 -0.43 -0.04 0.00 0.10 0.00 0.00 34.13 33.62 1xsa s GLU 30 CO 0.10 0.04 -0.04 -0.06 0.02 0.00 0.00 175.26 175.32 1xsa s PHE 31 N -2.99 2.94 -0.38 1.61 0.08 1.49 -1.78 117.98 118.96 1xsa s PHE 31 Ca 0.09 -0.01 -0.09 0.00 0.12 0.00 0.00 56.93 57.05 1xsa s PHE 31 Cb 0.01 -1.61 0.05 0.00 -0.57 0.00 0.00 43.02 40.90 1xsa s PHE 31 CO -0.01 0.41 0.19 -1.17 -0.10 0.00 0.00 175.22 174.54 1xsa s LEU 32 N -1.60 4.77 0.36 -0.37 2.96 -0.79 -0.31 118.68 123.70 1xsa s LEU 32 Ca 0.19 -1.27 0.08 0.00 -0.22 0.00 0.00 54.13 52.91 1xsa s LEU 32 Cb -0.11 -1.95 -0.03 0.00 0.50 0.00 0.00 46.19 44.59 1xsa s LEU 32 CO 0.10 -0.43 0.23 -0.76 -1.32 0.00 0.00 176.35 174.17 1xsa s LEU 33 N 1.44 3.38 -0.04 -0.68 1.43 -1.10 -4.63 118.68 118.49 1xsa s LEU 33 Ca 0.01 -0.70 0.04 0.00 -1.03 0.00 0.00 54.13 52.45 1xsa s LEU 33 Cb -0.21 -1.92 -0.00 0.00 0.03 0.00 0.00 46.19 44.09 1xsa s LEU 33 CO 0.03 -0.39 -0.15 -0.76 0.23 0.00 0.00 176.35 175.31 1xsa s LEU 34 N -3.94 1.87 -0.43 1.79 1.43 0.48 -2.68 118.68 117.20 1xsa s LEU 34 Ca 0.41 -0.32 -0.13 0.00 -1.03 0.00 0.00 54.13 53.06 1xsa s LEU 34 Cb -0.03 -0.88 0.05 0.00 0.03 0.00 0.00 46.19 45.36 1xsa s LEU 34 CO 0.25 0.12 0.31 -1.58 0.23 0.00 0.00 176.35 175.68 1xsa s GLN 35 N 0.13 2.87 0.24 1.70 0.74 0.05 0.31 119.66 125.71 1xsa s GLN 35 Ca -0.05 -1.23 -0.30 0.00 0.05 0.00 0.00 55.36 53.82 1xsa s GLN 35 Cb -0.11 -3.94 -0.11 0.00 1.10 0.00 0.00 33.01 29.95 1xsa s GLN 35 CO 0.02 -0.88 1.53 0.00 -0.55 0.00 0.00 175.29 175.41 1xsa s ALA 36 N 1.59 3.71 -0.55 1.58 0.00 -0.80 -3.11 121.76 124.18 1xsa s ALA 36 Ca 0.04 1.42 0.24 0.00 0.00 0.00 0.00 51.96 53.65 1xsa s ALA 36 Cb -0.22 -3.60 0.21 0.00 0.00 0.00 0.00 23.12 19.51 1xsa s ALA 36 CO 0.07 -0.83 1.20 1.03 0.00 0.00 0.00 175.76 177.23 1xsa h SER 37 N 5.41 0.00 -3.47 0.00 0.87 -1.91 -3.28 113.55 111.17 1xsa h SER 37 Ca -0.45 -0.20 -0.72 0.00 -1.23 0.00 0.00 61.79 59.18 1xsa h SER 37 Cb 1.21 0.00 -0.25 0.00 -0.44 0.00 0.00 62.40 62.93 1xsa h SER 37 CO 0.82 0.10 -0.45 -0.62 -0.53 0.00 0.00 176.83 176.15 1xsa s ASP 38 N -4.40 5.83 0.00 6.23 3.68 -1.26 -4.78 116.67 121.97 1xsa s ASP 38 Ca 0.04 -1.24 0.00 0.00 2.13 0.00 0.00 52.55 53.48 1xsa s ASP 38 Cb 0.13 -2.06 0.00 0.00 -1.45 0.00 0.00 42.92 39.54 1xsa s ASP 38 CO 0.75 -0.50 0.00 0.61 0.13 0.00 0.00 175.17 176.16 1xsa n GLY 39 N 5.03 0.76 0.00 2.66 0.00 -1.26 -4.80 105.19 107.58 1xsa n GLY 39 Ca -0.11 -0.54 0.00 0.00 0.00 0.00 0.00 46.02 45.36 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 0.62 -2.18 -0.61 -0.00 -1.26 -5.04 119.36 110.89 1xsa n ILE 40 Ca 0.00 -0.71 -0.04 0.00 -0.00 0.00 0.00 62.75 62.01 1xsa n ILE 40 Cb 0.00 0.73 0.00 0.00 -0.00 0.00 0.00 39.64 40.38 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 -0.31 -1.70 -4.75 4.28 8.25 -1.24 -5.06 115.22 114.69 1xsa n HIS 41 Ca 0.00 0.68 -0.28 0.00 -0.26 0.00 0.00 57.72 57.86 1xsa n HIS 41 Cb 0.25 -2.78 -0.14 0.00 1.12 0.00 0.00 29.99 28.43 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 -1.93 2.11 0.04 4.41 -3.43 -1.25 -4.90 115.29 110.35 1xsa s HIS 42 Ca 0.11 -0.40 -0.19 0.00 -0.80 0.00 0.00 55.06 53.78 1xsa s HIS 42 Cb -0.03 -1.25 -0.06 0.00 -1.43 0.00 0.00 32.58 29.81 1xsa s HIS 42 CO 0.38 0.13 0.55 -1.58 -2.00 0.00 0.00 174.74 172.22 1xsa s TRP 43 N -0.83 3.77 -0.11 0.38 0.52 -1.26 -1.90 118.94 119.51 1xsa s TRP 43 Ca 0.10 1.22 -0.30 0.00 0.02 0.00 0.00 56.10 57.14 1xsa s TRP 43 Cb -0.10 -2.50 0.12 0.00 -1.15 0.00 0.00 33.47 29.84 1xsa s TRP 43 CO 0.02 0.54 0.96 -0.08 0.02 0.00 0.00 176.95 178.40 1xsa s THR 44 N -0.87 0.00 0.78 2.01 -1.32 0.15 -4.63 115.64 111.76 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 0.06 0.00 -1.51 0.00 0.00 72.50 69.86 1xsa s THR 44 CO 0.18 0.00 1.08 -2.16 -2.21 0.00 0.00 174.62 171.51 1xsa s PRO 45 N -1.66 2.20 -0.63 7.08 0.04 -1.26 0.18 135.00 140.94 1xsa s PRO 45 Ca -0.00 0.95 -0.26 0.00 0.04 0.00 0.00 61.00 61.73 1xsa s PRO 45 Cb -0.01 -1.91 -0.04 0.00 0.04 0.00 0.00 34.50 32.59 1xsa s PRO 45 CO -0.01 -1.62 2.01 -1.25 0.04 0.00 0.00 177.00 176.17 1xsa s PRO 46 N -4.99 2.46 0.02 0.56 0.04 -1.26 -4.80 135.00 127.03 1xsa s PRO 46 Ca 0.61 0.65 0.00 0.00 0.04 0.00 0.00 61.00 62.30 1xsa s PRO 46 Cb -0.16 -4.54 -0.02 0.00 0.04 0.00 0.00 34.50 29.83 1xsa s PRO 46 CO 0.56 -3.01 -0.03 -1.59 0.04 0.00 0.00 177.00 172.97 1xsa s LYS 47 N 7.38 0.30 0.12 4.56 -2.85 -1.26 -3.43 119.74 124.56 1xsa s LYS 47 Ca 0.75 -0.58 -0.02 0.00 -1.00 0.00 0.00 55.97 55.11 1xsa s LYS 47 Cb -0.13 0.10 -0.03 0.00 -2.06 0.00 0.00 37.83 35.71 1xsa s LYS 47 CO 0.18 -0.05 0.08 0.20 0.10 0.00 0.00 175.35 175.86 1xsa s GLY 48 N -1.40 0.83 0.93 0.59 0.00 -0.87 -4.93 107.32 102.48 1xsa s GLY 48 Ca -0.15 -1.33 -0.12 0.00 0.00 0.00 0.00 44.72 43.12 1xsa s GLY 48 CO -0.01 -1.27 1.09 -1.58 0.00 0.00 0.00 173.10 171.33 1xsa s HIS 49 N -4.02 2.20 -0.12 1.90 2.46 -1.26 -1.71 115.29 114.74 1xsa s HIS 49 Ca 0.20 1.22 -0.19 0.00 0.47 0.00 0.00 55.06 56.76 1xsa s HIS 49 Cb 0.07 -3.18 -0.04 0.00 -0.13 0.00 0.00 32.58 29.30 1xsa s HIS 49 CO -0.00 -2.59 0.53 0.54 -2.47 0.00 0.00 174.74 170.75 1xsa s VAL 50 N -2.90 5.14 0.50 0.89 0.11 -1.08 -4.79 120.40 118.26 1xsa s VAL 50 Ca 0.64 1.06 -0.16 0.00 -2.93 0.00 0.00 61.98 60.59 1xsa s VAL 50 Cb -0.19 -3.87 -0.08 0.00 -1.53 0.00 0.00 36.38 30.72 1xsa s VAL 50 CO 0.57 0.29 0.96 -0.70 -3.33 0.00 0.00 175.10 172.89 1xsa s GLU 51 N 0.83 3.94 0.00 1.54 2.12 -1.26 -4.69 118.70 121.19 1xsa s GLU 51 Ca 0.28 0.91 0.00 0.00 0.36 0.00 0.00 54.97 56.52 1xsa s GLU 51 Cb -0.16 -2.17 0.00 0.00 0.26 0.00 0.00 34.13 32.07 1xsa s GLU 51 CO 0.12 -0.23 0.24 -0.35 -0.54 0.00 0.00 175.26 174.49 1xsa n PRO 52 N -1.49 0.00 -2.68 4.30 -0.04 -1.26 -2.11 135.00 131.73 1xsa n PRO 52 Ca 0.06 0.00 -0.08 0.00 -0.04 0.00 0.00 63.50 63.44 1xsa n PRO 52 Cb 0.54 -1.23 0.05 0.00 -0.04 0.00 0.00 33.50 32.82 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 -0.72 1.50 0.00 0.55 0.00 -1.26 -5.09 105.19 100.16 1xsa n GLY 53 Ca 0.00 -1.07 0.00 0.00 0.00 0.00 0.00 46.02 44.95 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 -0.19 0.07 -4.19 1.61 -0.58 -0.90 -5.14 120.64 111.31 1xsa n GLU 54 Ca 0.07 0.00 -0.16 0.00 -0.42 0.00 0.00 57.16 56.64 1xsa n GLU 54 Cb 0.82 0.00 -0.07 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 1.00 1.13 -0.02 1.62 2.15 -1.26 -4.98 116.67 116.32 1xsa s ASP 55 Ca 0.00 -1.58 -0.13 0.00 0.43 0.00 0.00 52.55 51.27 1xsa s ASP 55 Cb 0.00 0.57 -0.07 0.00 -0.30 0.00 0.00 42.92 43.12 1xsa s ASP 55 CO 0.00 -1.12 0.66 0.44 -0.17 0.00 0.00 175.17 174.98 1xsa h ASP 56 N 2.20 -0.38 -0.29 -0.34 3.45 -1.98 -1.88 116.42 117.19 1xsa h ASP 56 Ca -0.28 0.01 -0.11 0.00 0.43 0.00 0.00 57.03 57.09 1xsa h ASP 56 Cb 1.24 0.10 -0.01 0.00 -0.56 0.00 0.00 39.33 40.10 1xsa h ASP 56 CO 0.39 -0.09 -0.24 0.25 -1.57 0.00 0.00 179.24 177.98 1xsa h LEU 57 N -0.82 0.71 -1.62 1.55 5.85 -1.97 -1.64 115.31 117.38 1xsa h LEU 57 Ca -0.05 -0.45 0.16 0.00 0.84 0.00 0.00 57.88 58.38 1xsa h LEU 57 Cb 0.35 -0.20 -0.05 0.00 0.37 0.00 0.00 40.66 41.13 1xsa h LEU 57 CO 0.08 1.02 0.51 -0.33 -0.34 0.00 0.00 178.44 179.38 1xsa h GLU 58 N 0.42 0.36 -0.32 1.25 4.39 -1.97 1.17 114.58 119.88 1xsa h GLU 58 Ca 0.05 -0.02 -0.11 0.00 0.34 0.00 0.00 59.36 59.62 1xsa h GLU 58 Cb 0.80 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 29.36 1xsa h GLU 58 CO 0.06 0.24 -0.23 1.15 -1.16 0.00 0.00 179.01 179.07 1xsa h THR 59 N 0.37 1.29 -0.44 1.13 2.02 -0.85 1.01 112.91 117.44 1xsa h THR 59 Ca 0.38 -1.38 -0.03 0.00 0.77 0.00 0.00 66.41 66.15 1xsa h THR 59 Cb 0.93 1.49 -0.02 0.00 -1.74 0.00 0.00 68.15 68.81 1xsa h THR 59 CO -0.11 0.45 0.18 0.00 0.37 0.00 0.00 175.52 176.40 1xsa h ALA 60 N 0.74 0.57 -0.39 6.16 0.00 0.10 0.16 119.26 126.61 1xsa h ALA 60 Ca 0.06 -0.14 -0.05 0.00 0.00 0.00 0.00 54.91 54.77 1xsa h ALA 60 Cb 0.79 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 1xsa h ALA 60 CO 0.06 0.18 0.02 -0.07 0.00 0.00 0.00 179.25 179.44 1xsa h LEU 61 N 0.57 0.57 -0.12 0.00 3.38 0.13 0.44 115.31 120.29 1xsa h LEU 61 Ca 0.15 -0.11 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 1xsa h LEU 61 Cb 0.19 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.79 1xsa h LEU 61 CO -0.01 0.63 0.06 -0.09 0.09 0.00 0.00 178.44 179.11 1xsa h ARG 62 N 0.58 0.17 -0.05 1.13 2.43 0.23 -2.83 114.38 116.04 1xsa h ARG 62 Ca 0.13 -0.02 -0.16 0.00 -0.81 0.00 0.00 59.98 59.11 1xsa h ARG 62 Cb 0.34 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 29.85 1xsa h ARG 62 CO 0.01 0.23 -0.69 0.00 -1.51 0.00 0.00 179.97 178.01 1xsa h ALA 63 N 0.93 0.73 -0.66 2.80 0.00 -0.32 -2.68 119.26 120.06 1xsa h ALA 63 Ca 0.04 -0.60 0.11 0.00 0.00 0.00 0.00 54.91 54.47 1xsa h ALA 63 Cb 0.12 -0.08 -0.08 0.00 0.00 0.00 0.00 17.79 17.75 1xsa h ALA 63 CO -0.01 0.78 0.23 1.15 0.00 0.00 0.00 179.25 181.40 1xsa h THR 64 N 0.18 0.70 0.07 0.00 2.02 0.10 1.47 112.91 117.46 1xsa h THR 64 Ca -0.02 -0.13 -0.00 0.00 0.77 0.00 0.00 66.41 67.03 1xsa h THR 64 Cb 1.23 0.28 0.00 0.00 -1.74 0.00 0.00 68.15 67.92 1xsa h THR 64 CO 0.11 0.07 -0.04 1.56 0.37 0.00 0.00 175.52 177.59 1xsa h GLN 65 N 0.39 -0.10 -0.75 6.66 4.20 -0.82 -2.51 115.11 122.18 1xsa h GLN 65 Ca 0.34 0.01 -0.04 0.00 0.06 0.00 0.00 58.65 59.02 1xsa h GLN 65 Cb 0.48 0.02 -0.03 0.00 0.30 0.00 0.00 27.48 28.25 1xsa h GLN 65 CO -0.36 0.41 0.31 1.49 -0.67 0.00 0.00 178.83 180.00 1xsa h GLU 66 N -0.93 1.12 -0.05 1.46 4.81 -1.24 3.79 114.58 123.53 1xsa h GLU 66 Ca -0.01 -0.20 -0.13 0.00 -0.13 0.00 0.00 59.36 58.89 1xsa h GLU 66 Cb 0.55 -0.18 0.01 0.00 0.63 0.00 0.00 28.75 29.75 1xsa h GLU 66 CO 0.02 0.91 -0.47 0.93 -0.73 0.00 0.00 179.01 179.67 1xsa h GLU 67 N 1.08 0.40 0.00 1.92 4.39 0.19 -1.92 114.58 120.65 1xsa h GLU 67 Ca 0.25 -0.37 -0.02 0.00 0.34 0.00 0.00 59.36 59.57 1xsa h GLU 67 Cb 0.21 0.09 -0.00 0.00 -0.10 0.00 0.00 28.75 28.94 1xsa h GLU 67 CO -0.02 1.02 -1.56 0.00 -1.16 0.00 0.00 179.01 177.29 1xsa n ALA 68 N -2.55 2.38 -0.11 3.43 0.00 -0.98 -4.08 120.51 118.60 1xsa n ALA 68 Ca -0.09 -0.32 0.00 0.00 0.00 0.00 0.00 53.44 53.03 1xsa n ALA 68 Cb 0.59 -0.37 0.00 0.00 0.00 0.00 0.00 19.45 19.67 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 1.87 0.94 3.57 0.00 0.00 1.25 0.33 105.19 113.16 1xsa n GLY 69 Ca -0.03 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.62 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 4.95 0.52 -0.61 1.01 -1.01 -4.13 121.20 119.92 1xsa s ILE 70 Ca 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 60.65 60.65 1xsa s ILE 70 Cb 0.00 -3.31 -0.01 0.00 0.01 0.00 0.00 42.46 39.14 1xsa s ILE 70 CO 0.00 0.33 0.80 -1.83 0.00 0.00 0.00 174.94 174.25 1xsa s GLU 71 N 1.32 3.19 0.46 2.79 -1.05 -1.26 -0.94 118.70 123.22 1xsa s GLU 71 Ca 0.06 -0.03 0.23 0.00 -0.15 0.00 0.00 54.97 55.08 1xsa s GLU 71 Cb -0.15 -2.37 1.13 0.00 -0.44 0.00 0.00 34.13 32.30 1xsa s GLU 71 CO 0.06 -0.41 1.94 0.00 0.95 0.00 0.00 175.26 177.80 1xsa h ALA 72 N 0.11 1.23 -0.78 -0.84 0.00 -1.87 -2.55 119.26 114.56 1xsa h ALA 72 Ca -0.46 -0.19 0.18 0.00 0.00 0.00 0.00 54.91 54.43 1xsa h ALA 72 Cb 1.24 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.94 1xsa h ALA 72 CO 0.60 0.27 0.53 0.78 0.00 0.00 0.00 179.25 181.43 1xsa h GLY 73 N 1.25 0.56 -1.90 0.00 0.00 -2.00 0.39 103.07 101.36 1xsa h GLY 73 Ca -0.00 -0.13 0.00 0.00 0.00 0.00 0.00 47.33 47.20 1xsa h GLY 73 CO 0.03 0.03 0.00 0.61 0.00 0.00 0.00 176.54 177.20 1xsa n GLN 74 N -4.45 2.32 -4.60 4.80 10.64 -0.97 -4.92 117.38 120.20 1xsa n GLN 74 Ca 0.15 -1.91 -0.31 0.00 -1.83 0.00 0.00 57.00 53.11 1xsa n GLN 74 Cb 0.64 -1.46 -0.12 0.00 -0.86 0.00 0.00 30.24 28.44 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 -2.00 2.67 -0.16 2.61 1.43 0.14 -1.24 118.68 122.13 1xsa s LEU 75 Ca 0.28 -0.42 -0.00 0.00 -1.03 0.00 0.00 54.13 52.97 1xsa s LEU 75 Cb 0.20 -1.55 -0.00 0.00 0.03 0.00 0.00 46.19 44.87 1xsa s LEU 75 CO 0.30 0.25 -0.15 0.28 0.23 0.00 0.00 176.35 177.26 1xsa s THR 76 N -0.96 2.68 -0.46 5.49 -1.32 -0.59 -4.80 115.64 115.69 1xsa s THR 76 Ca 0.15 -0.76 -0.28 0.00 -1.21 0.00 0.00 61.69 59.60 1xsa s THR 76 Cb -0.11 -2.14 0.03 0.00 -1.51 0.00 0.00 72.50 68.77 1xsa s THR 76 CO 0.06 0.51 1.07 -0.63 -2.21 0.00 0.00 174.62 173.42 1xsa s ILE 77 N 0.89 4.31 0.45 5.08 -1.09 -1.26 -2.03 121.20 127.55 1xsa s ILE 77 Ca -0.04 1.11 0.16 0.00 -2.23 0.00 0.00 60.65 59.65 1xsa s ILE 77 Cb -0.15 -4.54 0.20 0.00 -1.58 0.00 0.00 42.46 36.39 1xsa s ILE 77 CO -0.01 -0.92 2.00 0.40 -1.23 0.00 0.00 174.94 175.18 1xsa h ILE 78 N 6.15 1.07 0.00 2.92 5.03 -1.76 -3.46 117.51 127.46 1xsa h ILE 78 Ca -0.23 -0.60 0.00 0.00 -0.12 0.00 0.00 64.86 63.91 1xsa h ILE 78 Cb 1.07 1.33 0.00 0.00 -3.03 0.00 0.00 36.82 36.18 1xsa h ILE 78 CO 1.09 0.17 0.00 -0.62 -0.68 0.00 0.00 178.15 178.11 1xsa n GLU 79 N -4.26 0.00 0.00 2.37 1.02 -1.24 -4.74 120.64 113.80 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 0.24 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.66 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 3.47 0.62 0.00 -1.26 -4.42 105.19 103.60 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 3.10 -0.18 1.61 2.19 -1.26 -5.06 117.98 118.38 1xsa s PHE 81 Ca 0.00 -0.36 -0.06 0.00 0.33 0.00 0.00 56.93 56.84 1xsa s PHE 81 Cb 0.00 -2.22 0.09 0.00 -1.31 0.00 0.00 43.02 39.58 1xsa s PHE 81 CO 0.00 -0.30 0.38 0.21 1.83 0.00 0.00 175.22 177.34 1xsa s LYS 82 N 1.46 0.28 0.12 10.12 2.36 -1.26 -3.96 119.74 128.86 1xsa s LYS 82 Ca 0.06 0.92 -0.12 0.00 -2.55 0.00 0.00 55.97 54.28 1xsa s LYS 82 Cb -0.15 0.18 0.01 0.00 -1.05 0.00 0.00 37.83 36.82 1xsa s LYS 82 CO 0.04 -0.29 0.29 1.03 1.55 0.00 0.00 175.35 177.97 1xsa s ARG 83 N 2.56 0.99 -0.64 4.03 1.81 -1.25 -5.02 118.95 121.43 1xsa s ARG 83 Ca 0.00 -0.90 -0.28 0.00 -1.72 0.00 0.00 55.73 52.84 1xsa s ARG 83 Cb -0.12 0.40 0.03 0.00 -0.45 0.00 0.00 34.95 34.81 1xsa s ARG 83 CO -0.12 -0.35 1.24 -1.21 -0.68 0.00 0.00 175.30 174.18 1xsa s GLU 84 N -3.86 3.38 0.05 3.54 8.01 -1.26 -2.60 118.70 125.97 1xsa s GLU 84 Ca 0.06 0.09 -0.31 0.00 0.01 0.00 0.00 54.97 54.83 1xsa s GLU 84 Cb 0.03 -4.08 -0.06 0.00 -4.31 0.00 0.00 34.13 25.71 1xsa s GLU 84 CO -0.10 -1.87 1.36 -1.17 0.01 0.00 0.00 175.26 173.49 1xsa s LEU 85 N 5.34 4.34 -0.14 1.80 2.96 7.25 -4.64 118.68 135.59 1xsa s LEU 85 Ca 0.41 2.16 -0.00 0.00 -0.22 0.00 0.00 54.13 56.48 1xsa s LEU 85 Cb -0.08 -3.57 0.03 0.00 0.50 0.00 0.00 46.19 43.07 1xsa s LEU 85 CO 0.22 -0.65 -0.10 0.20 -1.32 0.00 0.00 176.35 174.70 1xsa s ASN 86 N 1.47 2.52 0.06 3.68 0.02 -1.26 0.22 114.94 121.65 1xsa s ASN 86 Ca 0.63 -0.45 -0.03 0.00 -1.02 0.00 0.00 52.86 51.99 1xsa s ASN 86 Cb -0.33 -0.99 -0.03 0.00 0.02 0.00 0.00 41.25 39.92 1xsa s ASN 86 CO 0.28 -0.11 0.02 -0.72 0.02 0.00 0.00 177.10 176.60 1xsa s TYR 87 N 1.60 0.43 -1.04 2.20 1.13 -1.26 -4.86 117.35 115.56 1xsa s TYR 87 Ca 0.04 -0.96 0.09 0.00 -1.41 0.00 0.00 57.07 54.83 1xsa s TYR 87 Cb -0.13 -0.31 0.11 0.00 -1.10 0.00 0.00 41.96 40.53 1xsa s TYR 87 CO -0.09 -0.42 0.88 1.33 -2.51 0.00 0.00 175.55 174.74 1xsa n VAL 88 N 0.07 0.22 0.00 -3.49 0.24 -1.26 -3.99 118.33 110.12 1xsa n VAL 88 Ca -0.14 -0.61 0.00 0.00 -2.04 0.00 0.00 64.34 61.55 1xsa n VAL 88 Cb 0.61 1.04 0.00 0.00 -1.47 0.00 0.00 33.84 34.02 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 0.47 0.00 -0.49 2.33 0.00 -1.26 -0.58 120.51 120.97 1xsa n ALA 89 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.50 1xsa n ALA 89 Cb 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.71 1xsa n ALA 89 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1xsa n ARG 90 N 0.00 0.00 0.00 0.00 3.00 -1.26 -4.94 116.66 113.46 1xsa n ARG 90 Ca 0.00 0.18 0.00 0.00 -0.00 0.00 0.00 57.85 58.03 1xsa n ARG 90 Cb 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 32.46 31.86 1xsa n ARG 90 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.63 177.90 1xsa n ASN 91 N -1.48 0.00 -4.41 6.15 6.94 0.25 -5.07 115.26 117.63 1xsa n ASN 91 Ca 0.00 -1.00 -0.38 0.00 -0.02 0.00 0.00 54.58 53.18 1xsa n ASN 91 Cb 0.00 0.00 -0.12 0.00 -2.36 0.00 0.00 39.78 37.30 1xsa n ASN 91 CO 0.00 0.00 0.00 -1.59 -1.03 0.00 0.00 177.26 174.64 1xsa s LYS 92 N 0.00 3.29 -0.01 -3.83 -2.85 -1.17 -4.99 119.74 110.19 1xsa s LYS 92 Ca 0.00 -0.74 -0.02 0.00 -1.00 0.00 0.00 55.97 54.21 1xsa s LYS 92 Cb 0.00 -3.49 -0.01 0.00 -2.06 0.00 0.00 37.83 32.27 1xsa s LYS 92 CO 0.00 -0.40 0.37 -1.00 0.10 0.00 0.00 175.35 174.41 1xsa h PRO 93 N 8.31 -0.07 -2.52 1.78 0.13 -1.84 -3.36 132.00 134.44 1xsa h PRO 93 Ca -0.32 0.00 0.24 0.00 -0.87 0.00 0.00 66.00 65.05 1xsa h PRO 93 Cb 1.14 0.02 -0.09 0.00 0.13 0.00 0.00 31.00 32.19 1xsa h PRO 93 CO 0.61 -0.04 -0.58 1.63 -0.23 0.00 0.00 178.00 179.39 1xsa n LYS 94 N -2.46 -2.00 -4.25 0.86 5.02 -1.26 -3.98 118.16 110.09 1xsa n LYS 94 Ca -0.01 1.49 -0.30 0.00 -2.02 0.00 0.00 58.31 57.47 1xsa n LYS 94 Cb 0.03 -2.57 -0.10 0.00 -0.02 0.00 0.00 35.03 32.37 1xsa n LYS 94 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1xsa s THR 95 N -3.17 3.57 -0.02 -0.18 2.01 -0.64 -4.27 115.64 112.94 1xsa s THR 95 Ca 0.00 -1.11 0.00 0.00 0.31 0.00 0.00 61.69 60.89 1xsa s THR 95 Cb 0.00 -2.65 0.02 0.00 0.01 0.00 0.00 72.50 69.88 1xsa s THR 95 CO 0.00 0.17 0.00 -0.69 -0.69 0.00 0.00 174.62 173.41 1xsa s VAL 96 N -1.19 0.09 -0.15 3.82 1.01 0.60 0.20 120.40 124.78 1xsa s VAL 96 Ca 0.22 0.08 -0.04 0.00 0.00 0.00 0.00 61.98 62.24 1xsa s VAL 96 Cb -0.11 -0.17 -0.03 0.00 0.00 0.00 0.00 36.38 36.07 1xsa s VAL 96 CO 0.14 0.10 0.00 -0.63 0.00 0.00 0.00 175.10 174.71 1xsa s ILE 97 N 0.75 4.29 -0.15 2.22 1.01 0.16 1.04 121.20 130.52 1xsa s ILE 97 Ca -0.07 -0.22 0.01 0.00 0.00 0.00 0.00 60.65 60.36 1xsa s ILE 97 Cb -0.10 -2.88 -0.00 0.00 0.01 0.00 0.00 42.46 39.49 1xsa s ILE 97 CO -0.02 0.51 -0.17 -0.31 0.00 0.00 0.00 174.94 174.96 1xsa s TYR 98 N 0.05 2.76 0.24 3.97 1.51 -1.07 0.28 117.35 125.09 1xsa s TYR 98 Ca 0.02 -1.07 0.09 0.00 -1.01 0.00 0.00 57.07 55.10 1xsa s TYR 98 Cb -0.13 -1.87 -0.04 0.00 -0.11 0.00 0.00 41.96 39.81 1xsa s TYR 98 CO 0.02 -0.48 -0.01 -1.58 -1.11 0.00 0.00 175.55 172.38 1xsa s TRP 99 N 0.78 2.71 0.04 2.71 0.51 -0.59 -3.94 118.94 121.17 1xsa s TRP 99 Ca -0.06 -0.21 -0.24 0.00 -2.12 0.00 0.00 56.10 53.47 1xsa s TRP 99 Cb -0.15 -1.23 -0.06 0.00 -0.81 0.00 0.00 33.47 31.22 1xsa s TRP 99 CO 0.00 0.59 0.72 -0.51 -0.51 0.00 0.00 176.95 177.25 1xsa s LEU 100 N -3.48 4.46 -0.04 2.99 1.43 -1.25 0.46 118.68 123.24 1xsa s LEU 100 Ca 0.30 1.40 -0.05 0.00 -1.03 0.00 0.00 54.13 54.74 1xsa s LEU 100 Cb -0.07 -3.16 0.01 0.00 0.03 0.00 0.00 46.19 43.00 1xsa s LEU 100 CO 0.19 0.06 0.14 0.00 0.23 0.00 0.00 176.35 176.96 1xsa s ALA 101 N -0.19 -0.34 -0.03 4.21 0.00 -0.56 -1.96 121.76 122.89 1xsa s ALA 101 Ca 0.36 0.25 0.06 0.00 0.00 0.00 0.00 51.96 52.64 1xsa s ALA 101 Cb -0.20 -0.15 -0.01 0.00 0.00 0.00 0.00 23.12 22.76 1xsa s ALA 101 CO 0.22 -0.10 -0.20 -2.00 0.00 0.00 0.00 175.76 173.67 1xsa s GLU 102 N -0.31 1.82 -0.24 0.00 2.12 -0.86 -1.72 118.70 119.51 1xsa s GLU 102 Ca -0.04 -0.73 -0.20 0.00 0.36 0.00 0.00 54.97 54.36 1xsa s GLU 102 Cb -0.03 -1.68 -0.02 0.00 0.26 0.00 0.00 34.13 32.66 1xsa s GLU 102 CO 0.00 0.39 0.62 0.14 -0.54 0.00 0.00 175.26 175.87 1xsa s VAL 103 N -0.32 5.00 -1.21 3.70 -7.23 -1.21 -1.54 120.40 117.60 1xsa s VAL 103 Ca 0.04 1.12 0.19 0.00 -1.81 0.00 0.00 61.98 61.51 1xsa s VAL 103 Cb -0.10 -3.92 0.24 0.00 0.56 0.00 0.00 36.38 33.16 1xsa s VAL 103 CO 0.01 0.06 1.59 2.29 -0.31 0.00 0.00 175.10 178.73 1xsa n LYS 104 N 5.52 0.13 -3.53 4.82 2.85 -0.38 -4.33 118.16 123.25 1xsa n LYS 104 Ca -0.01 0.14 -0.41 0.00 -1.05 0.00 0.00 58.31 56.98 1xsa n LYS 104 Cb 0.49 -1.50 -0.09 0.00 -0.65 0.00 0.00 35.03 33.29 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 -2.79 5.76 0.51 -5.58 -0.00 -1.26 -4.92 116.67 108.39 1xsa s ASP 105 Ca 0.13 -1.73 0.20 0.00 -0.00 0.00 0.00 52.55 51.16 1xsa s ASP 105 Cb 0.13 -2.03 1.29 0.00 -0.00 0.00 0.00 42.92 42.30 1xsa s ASP 105 CO 0.32 -0.66 2.06 0.22 -0.00 0.00 0.00 175.17 177.10 1xsa h TYR 106 N 8.50 0.06 -0.59 4.23 5.03 -1.98 0.21 116.97 132.42 1xsa h TYR 106 Ca -0.23 0.00 -0.12 0.00 2.58 0.00 0.00 58.73 60.96 1xsa h TYR 106 Cb 1.08 -0.02 -0.07 0.00 1.55 0.00 0.00 36.73 39.27 1xsa h TYR 106 CO 0.64 0.03 0.13 -0.40 -1.32 0.00 0.00 178.16 177.24 1xsa n ASP 107 N -4.45 4.79 -4.30 -2.11 3.85 -1.26 -5.02 116.55 108.05 1xsa n ASP 107 Ca 0.05 -3.15 -0.40 0.00 -0.71 0.00 0.00 54.79 50.58 1xsa n ASP 107 Cb 0.37 -0.69 0.01 0.00 -1.35 0.00 0.00 41.12 39.46 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 -0.07 0.52 -3.20 2.12 3.14 0.72 -4.83 118.33 116.73 1xsa n VAL 108 Ca 0.34 -0.50 -0.44 0.00 -2.96 0.00 0.00 64.34 60.78 1xsa n VAL 108 Cb 1.24 -0.10 -0.07 0.00 -1.06 0.00 0.00 33.84 33.85 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 -1.14 3.12 -0.93 1.45 2.56 -1.26 -4.99 118.70 117.52 1xsa s GLU 109 Ca 0.59 -0.87 -0.24 0.00 0.00 0.00 0.00 54.97 54.45 1xsa s GLU 109 Cb -0.54 -4.07 0.02 0.00 2.00 0.00 0.00 34.13 31.53 1xsa s GLU 109 CO 0.63 -1.13 1.59 0.42 -0.56 0.00 0.00 175.26 176.22 1xsa s ILE 110 N 2.47 3.73 -0.22 -3.70 -1.09 -1.26 -4.47 121.20 116.67 1xsa s ILE 110 Ca 0.14 -0.45 -0.18 0.00 -2.23 0.00 0.00 60.65 57.94 1xsa s ILE 110 Cb -0.19 -4.68 -0.03 0.00 -1.58 0.00 0.00 42.46 35.97 1xsa s ILE 110 CO 0.12 -1.59 0.49 -0.13 -1.23 0.00 0.00 174.94 172.59 1xsa s ARG 111 N 5.76 4.15 -0.46 2.79 0.52 1.01 -4.79 118.95 127.93 1xsa s ARG 111 Ca 0.53 0.34 -0.17 0.00 -0.52 0.00 0.00 55.73 55.90 1xsa s ARG 111 Cb -0.04 -3.58 0.04 0.00 0.52 0.00 0.00 34.95 31.90 1xsa s ARG 111 CO -0.02 -0.17 0.47 -0.51 0.02 0.00 0.00 175.30 175.08 1xsa s LEU 112 N 1.72 5.10 0.99 2.53 1.43 -1.23 0.12 118.68 129.34 1xsa s LEU 112 Ca 0.22 -0.92 -0.12 0.00 -1.03 0.00 0.00 54.13 52.28 1xsa s LEU 112 Cb -0.15 -2.34 0.18 0.00 0.03 0.00 0.00 46.19 43.91 1xsa s LEU 112 CO 0.09 -0.67 1.10 -0.44 0.23 0.00 0.00 176.35 176.66 1xsa s SER 113 N 2.24 2.72 -0.93 2.29 0.01 -0.72 -4.70 113.70 114.61 1xsa s SER 113 Ca 0.10 1.16 -0.20 0.00 1.31 0.00 0.00 55.95 58.32 1xsa s SER 113 Cb -0.20 -1.81 -0.25 0.00 0.21 0.00 0.00 66.02 63.97 1xsa s SER 113 CO 0.11 -3.07 2.39 0.00 0.41 0.00 0.00 173.24 173.08 1xsa n HIS 114 N -4.13 0.44 0.00 2.43 1.44 -1.26 -2.81 115.22 111.33 1xsa n HIS 114 Ca 0.05 0.13 0.00 0.00 -2.01 0.00 0.00 57.72 55.90 1xsa n HIS 114 Cb 0.57 -1.55 0.00 0.00 0.12 0.00 0.00 29.99 29.13 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 7.18 0.00 -4.87 -1.40 1.02 -1.26 -5.08 120.64 116.23 1xsa n GLU 115 Ca 0.62 0.00 -0.28 0.00 -0.02 0.00 0.00 57.16 57.48 1xsa n GLU 115 Cb 0.17 0.00 -0.15 0.00 -0.02 0.00 0.00 31.44 31.44 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 0.00 2.05 -0.04 -0.32 3.76 -1.12 -4.25 115.29 115.36 1xsa s HIS 116 Ca 0.00 -0.39 0.05 0.00 -0.15 0.00 0.00 55.06 54.57 1xsa s HIS 116 Cb 0.00 -1.25 0.08 0.00 1.11 0.00 0.00 32.58 32.52 1xsa s HIS 116 CO 0.00 0.07 0.97 0.94 -0.85 0.00 0.00 174.74 175.87 1xsa n GLN 117 N 2.01 1.89 -3.76 1.40 7.27 -1.23 -4.60 117.38 120.35 1xsa n GLN 117 Ca -0.17 -1.63 -0.13 0.00 0.07 0.00 0.00 57.00 55.15 1xsa n GLN 117 Cb 0.52 -1.04 -0.12 0.00 2.41 0.00 0.00 30.24 32.01 1xsa n GLN 117 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1xsa s ALA 118 N -1.32 -0.55 -0.19 1.69 0.00 -1.18 -4.96 121.76 115.26 1xsa s ALA 118 Ca 0.09 0.82 -0.14 0.00 0.00 0.00 0.00 51.96 52.73 1xsa s ALA 118 Cb 0.08 -0.50 0.05 0.00 0.00 0.00 0.00 23.12 22.75 1xsa s ALA 118 CO 0.01 -0.15 0.47 1.52 0.00 0.00 0.00 175.76 177.61 1xsa s TYR 119 N 0.71 -0.61 0.02 0.00 1.13 -1.26 -0.77 117.35 116.57 1xsa s TYR 119 Ca -0.05 1.37 0.00 0.00 -1.41 0.00 0.00 57.07 56.98 1xsa s TYR 119 Cb -0.06 0.26 -0.02 0.00 -1.10 0.00 0.00 41.96 41.03 1xsa s TYR 119 CO -0.04 -0.31 -0.04 1.03 -2.51 0.00 0.00 175.55 173.68 1xsa s ARG 120 N 0.81 0.34 -0.47 -3.49 0.52 -1.09 -4.98 118.95 110.59 1xsa s ARG 120 Ca -0.05 -0.61 -0.14 0.00 -0.52 0.00 0.00 55.73 54.42 1xsa s ARG 120 Cb -0.05 0.04 0.08 0.00 0.52 0.00 0.00 34.95 35.53 1xsa s ARG 120 CO -0.06 -0.03 0.37 -1.58 0.02 0.00 0.00 175.30 174.02 1xsa s TRP 121 N -1.38 3.27 0.45 -0.53 0.52 -1.26 -2.69 118.94 117.32 1xsa s TRP 121 Ca -0.14 -1.12 0.03 0.00 0.02 0.00 0.00 56.10 54.88 1xsa s TRP 121 Cb -0.10 -3.19 -0.03 0.00 -1.15 0.00 0.00 33.47 29.01 1xsa s TRP 121 CO -0.01 -0.83 0.05 -0.51 0.02 0.00 0.00 176.95 175.67 1xsa s LEU 122 N 1.58 2.24 0.88 2.99 1.43 0.58 -4.79 118.68 123.60 1xsa s LEU 122 Ca 0.04 -1.61 -0.10 0.00 -1.03 0.00 0.00 54.13 51.43 1xsa s LEU 122 Cb -0.25 -0.51 0.18 0.00 0.03 0.00 0.00 46.19 45.65 1xsa s LEU 122 CO 0.05 -0.82 1.21 -0.83 0.23 0.00 0.00 176.35 176.19 1xsa s GLY 123 N -3.74 1.78 0.13 -3.19 0.00 -1.26 0.43 107.32 101.47 1xsa s GLY 123 Ca 0.17 -1.47 -0.21 0.00 0.00 0.00 0.00 44.72 43.22 1xsa s GLY 123 CO 0.09 -0.75 1.70 -2.00 0.00 0.00 0.00 173.10 172.14 1xsa h LEU 124 N -1.26 -0.22 0.08 0.66 5.85 -1.86 0.36 115.31 118.93 1xsa h LEU 124 Ca -0.41 0.06 0.00 0.00 0.84 0.00 0.00 57.88 58.38 1xsa h LEU 124 Cb 1.24 0.13 -0.01 0.00 0.37 0.00 0.00 40.66 42.39 1xsa h LEU 124 CO 0.37 -0.08 -0.08 1.05 -0.34 0.00 0.00 178.44 179.35 1xsa h GLU 125 N -0.03 -0.18 -0.52 1.25 4.11 -1.96 0.70 114.58 117.95 1xsa h GLU 125 Ca 0.09 0.01 -0.04 0.00 0.07 0.00 0.00 59.36 59.49 1xsa h GLU 125 Cb 0.17 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.43 1xsa h GLU 125 CO -0.19 -0.12 0.14 1.49 0.07 0.00 0.00 179.01 180.39 1xsa h GLU 126 N -0.18 0.78 0.00 1.06 4.81 -1.87 -0.91 114.58 118.25 1xsa h GLU 126 Ca 0.01 -0.15 -0.08 0.00 -0.13 0.00 0.00 59.36 59.00 1xsa h GLU 126 Cb 0.18 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.43 1xsa h GLU 126 CO -0.03 0.70 -0.40 0.00 -0.73 0.00 0.00 179.01 178.55 1xsa h ALA 127 N 1.40 1.20 -0.39 2.92 0.00 0.38 -2.81 119.26 121.95 1xsa h ALA 127 Ca 0.17 -0.36 -0.16 0.00 0.00 0.00 0.00 54.91 54.56 1xsa h ALA 127 Cb 0.26 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1xsa h ALA 127 CO -0.00 0.50 -0.37 0.00 0.00 0.00 0.00 179.25 179.37 1xsa h GLN 129 N 0.77 0.45 -0.42 0.00 -0.00 -1.24 -2.05 115.11 112.61 1xsa h GLN 129 Ca 0.06 -0.17 -0.04 0.00 -0.00 0.00 0.00 58.65 58.50 1xsa h GLN 129 Cb 0.97 -0.03 -0.02 0.00 -0.00 0.00 0.00 27.48 28.41 1xsa h GLN 129 CO 0.09 0.68 0.11 -0.07 -0.00 0.00 0.00 178.83 179.64 1xsa h LEU 130 N 0.19 0.64 0.27 0.06 3.38 -1.49 -3.14 115.31 115.22 1xsa h LEU 130 Ca 0.06 -0.23 -0.01 0.00 0.09 0.00 0.00 57.88 57.79 1xsa h LEU 130 Cb 0.52 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.10 1xsa h LEU 130 CO 0.02 0.70 -0.13 0.00 0.09 0.00 0.00 178.44 179.13 1xsa h ALA 131 N 0.96 -0.37 0.00 1.53 0.00 -1.17 -3.37 119.26 116.84 1xsa h ALA 131 Ca 0.13 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1xsa h ALA 131 Cb 0.31 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1xsa h ALA 131 CO 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 179.25 178.58 1xsa n GLN 132 N -5.22 0.00 -3.74 0.00 10.64 -0.78 -4.88 117.38 113.40 1xsa n GLN 132 Ca -0.10 0.00 -0.36 0.00 -1.83 0.00 0.00 57.00 54.71 1xsa n GLN 132 Cb 0.19 -3.86 -0.07 0.00 -0.86 0.00 0.00 30.24 25.63 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 -1.49 3.49 0.22 2.61 0.08 -1.26 -4.98 117.98 116.65 1xsa s PHE 133 Ca 0.00 0.46 -0.08 0.00 0.12 0.00 0.00 56.93 57.42 1xsa s PHE 133 Cb 0.00 -2.12 0.27 0.00 -0.57 0.00 0.00 43.02 40.60 1xsa s PHE 133 CO 0.00 0.44 1.81 -0.22 -0.10 0.00 0.00 175.22 177.15 1xsa h LYS 134 N 6.05 0.69 -0.05 0.44 3.64 -1.97 0.40 116.57 125.77 1xsa h LYS 134 Ca -0.46 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 58.88 1xsa h LYS 134 Cb 1.18 -0.16 -0.00 0.00 -0.41 0.00 0.00 32.23 32.84 1xsa h LYS 134 CO 0.70 0.46 0.02 0.93 -2.27 0.00 0.00 179.45 179.28 1xsa h GLU 135 N 0.71 0.07 -0.36 1.90 4.39 -1.94 -0.39 114.58 118.97 1xsa h GLU 135 Ca 0.32 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 60.01 1xsa h GLU 135 Cb 0.22 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 28.84 1xsa h GLU 135 CO -0.20 0.24 0.23 0.52 -1.16 0.00 0.00 179.01 178.65 1xsa h MET 136 N -0.11 0.48 -0.55 2.33 2.86 -1.80 3.45 114.93 121.60 1xsa h MET 136 Ca 0.02 -0.03 0.05 0.00 -2.06 0.00 0.00 59.70 57.67 1xsa h MET 136 Cb 0.20 -0.11 -0.05 0.00 0.06 0.00 0.00 31.60 31.71 1xsa h MET 136 CO -0.00 0.34 0.29 0.87 1.06 0.00 0.00 176.91 179.46 1xsa h LYS 137 N 0.48 0.53 -0.13 1.72 1.57 -0.09 0.64 116.57 121.30 1xsa h LYS 137 Ca 0.13 -0.03 -0.19 0.00 -1.87 0.00 0.00 60.65 58.69 1xsa h LYS 137 Cb -0.03 -0.12 0.01 0.00 0.08 0.00 0.00 32.23 32.16 1xsa h LYS 137 CO -0.03 0.35 -0.66 0.00 -0.57 0.00 0.00 179.45 178.55 1xsa h ALA 138 N 1.29 0.26 -0.92 3.86 0.00 -0.36 0.10 119.26 123.48 1xsa h ALA 138 Ca 0.24 -0.56 0.08 0.00 0.00 0.00 0.00 54.91 54.67 1xsa h ALA 138 Cb 0.14 -0.01 -0.07 0.00 0.00 0.00 0.00 17.79 17.84 1xsa h ALA 138 CO -0.16 0.55 0.57 0.00 0.00 0.00 0.00 179.25 180.21 1xsa h ALA 139 N 0.52 1.31 -0.16 0.00 0.00 0.72 1.96 119.26 123.61 1xsa h ALA 139 Ca -0.04 0.00 -0.21 0.00 0.00 0.00 0.00 54.91 54.66 1xsa h ALA 139 Cb 1.29 -0.23 0.01 0.00 0.00 0.00 0.00 17.79 18.87 1xsa h ALA 139 CO 0.14 0.27 -0.72 -0.07 0.00 0.00 0.00 179.25 178.86 1xsa h LEU 140 N 0.99 0.91 -0.01 0.00 3.38 0.34 -0.18 115.31 120.75 1xsa h LEU 140 Ca 0.42 -0.62 -0.01 0.00 0.09 0.00 0.00 57.88 57.76 1xsa h LEU 140 Cb 0.28 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 40.77 1xsa h LEU 140 CO -0.21 1.38 -0.01 -0.61 0.09 0.00 0.00 178.44 179.08 1xsa h GLN 141 N 0.49 0.03 -0.45 1.13 4.15 0.63 -0.83 115.11 120.27 1xsa h GLN 141 Ca -0.05 -0.02 -0.06 0.00 0.77 0.00 0.00 58.65 59.30 1xsa h GLN 141 Cb 1.35 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 29.02 1xsa h GLN 141 CO 0.15 0.55 0.05 0.93 -1.93 0.00 0.00 178.83 178.57 1xsa h GLU 142 N -0.49 0.70 -0.70 1.69 4.39 0.30 -1.70 114.58 118.77 1xsa h GLU 142 Ca 0.00 -0.16 -0.02 0.00 0.34 0.00 0.00 59.36 59.52 1xsa h GLU 142 Cb 0.54 -0.10 -0.03 0.00 -0.10 0.00 0.00 28.75 29.06 1xsa h GLU 142 CO 0.00 0.69 0.35 0.78 -1.16 0.00 0.00 179.01 179.67 1xsa h GLY 143 N 0.92 1.06 1.39 -3.84 0.00 -0.94 -1.98 103.07 99.68 1xsa h GLY 143 Ca 0.14 -0.51 -0.04 0.00 0.00 0.00 0.00 47.33 46.92 1xsa h GLY 143 CO 0.01 0.49 0.14 0.45 0.00 0.00 0.00 176.54 177.63 1xsa h HIS 144 N 0.97 0.79 -0.42 5.60 3.86 -0.41 -2.82 115.15 122.71 1xsa h HIS 144 Ca 0.24 -0.06 0.06 0.00 -1.16 0.00 0.00 60.37 59.45 1xsa h HIS 144 Cb 0.09 -0.24 -0.05 0.00 1.06 0.00 0.00 27.41 28.27 1xsa h HIS 144 CO 0.00 0.66 0.12 0.37 0.86 0.00 0.00 177.93 179.94 1xsa h GLN 145 N 0.75 0.25 -0.25 2.45 5.75 -0.55 -1.74 115.11 121.77 1xsa h GLN 145 Ca 0.17 -0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.64 1xsa h GLN 145 Cb 0.26 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 28.74 1xsa h GLN 145 CO -0.00 0.17 0.11 0.35 -2.65 0.00 0.00 178.83 176.80 1xsa h PHE 146 N 0.26 0.37 -0.82 3.99 3.04 -1.35 -2.21 116.94 120.22 1xsa h PHE 146 Ca 0.20 -0.02 0.16 0.00 3.98 0.00 0.00 57.97 62.29 1xsa h PHE 146 Cb 0.22 -0.11 -0.10 0.00 2.56 0.00 0.00 35.95 38.52 1xsa h PHE 146 CO -0.18 0.38 0.37 -0.07 -2.02 0.00 0.00 178.31 176.79 1xsa h LEU 147 N 0.26 0.38 -1.43 0.59 3.38 -1.23 0.88 115.31 118.14 1xsa h LEU 147 Ca 0.08 0.11 -0.04 0.00 0.09 0.00 0.00 57.88 58.13 1xsa h LEU 147 Cb 0.16 0.07 -0.01 0.00 0.09 0.00 0.00 40.66 40.96 1xsa h LEU 147 CO -0.01 0.12 -0.02 0.00 0.09 0.00 0.00 178.44 178.62 1xsa h SER 149 N 0.33 0.00 0.00 0.00 0.02 0.13 -3.33 113.55 110.70 1xsa h SER 149 Ca 0.07 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.02 1xsa h SER 149 Cb 0.26 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.80 1xsa h SER 149 CO 0.01 0.40 0.00 -0.38 -1.14 0.00 0.00 176.83 175.72 1xsa n ILE 150 N -3.79 0.00 -0.53 3.27 5.41 -0.28 -4.85 119.36 118.59 1xsa n ILE 150 Ca -0.01 0.00 0.07 0.00 1.00 0.00 0.00 62.75 63.81 1xsa n ILE 150 Cb 0.47 0.00 0.34 0.00 -0.71 0.00 0.00 39.64 39.74 1xsa n ILE 150 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 176.55 174.71 1xsa n GLU 151 N 0.00 3.99 -0.02 0.38 0.28 -1.26 -4.25 120.64 119.75 1xsa n GLU 151 Ca 0.00 -2.68 -0.09 0.00 -0.16 0.00 0.00 57.16 54.23 1xsa n GLU 151 Cb 0.00 -2.02 0.06 0.00 1.43 0.00 0.00 31.44 30.91 1xsa n GLU 151 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1xsa h ALA 152 N 3.88 0.74 0.00 -1.84 0.00 -1.78 -3.51 119.26 116.74 1xsa h ALA 152 Ca 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 54.91 54.44 1xsa h ALA 152 Cb 1.59 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.28 1xsa h ALA 152 CO 0.33 0.67 0.00 -0.11 0.00 0.00 0.00 179.25 180.14