#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1urr h ALA 3 N 0.00 1.00 -0.17 2.33 0.00 -2.05 -2.45 119.26 117.91 1urr h ALA 3 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1urr h ALA 3 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1urr h ALA 3 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 179.25 179.61 1urr n LYS 4 N -2.49 1.77 -1.98 0.00 -0.00 -1.26 -4.72 118.16 109.48 1urr n LYS 4 Ca 0.02 -1.75 -0.37 0.00 -0.00 0.00 0.00 58.31 56.21 1urr n LYS 4 Cb 0.25 -1.34 0.03 0.00 -0.00 0.00 0.00 35.03 33.96 1urr n LYS 4 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.40 176.75 1urr s GLN 5 N -1.27 3.24 -0.16 -1.58 -0.21 -0.93 -4.95 119.66 113.81 1urr s GLN 5 Ca 0.24 1.98 -0.07 0.00 0.02 0.00 0.00 55.36 57.53 1urr s GLN 5 Cb 0.15 -2.19 -0.04 0.00 1.00 0.00 0.00 33.01 31.93 1urr s GLN 5 CO 0.22 -1.03 0.06 0.42 -2.12 0.00 0.00 175.29 172.84 1urr s ILE 6 N -1.46 4.81 0.31 1.08 -1.09 -1.26 -3.98 121.20 119.62 1urr s ILE 6 Ca 0.71 -0.03 0.10 0.00 -2.23 0.00 0.00 60.65 59.20 1urr s ILE 6 Cb -0.34 -3.15 -0.06 0.00 -1.58 0.00 0.00 42.46 37.34 1urr s ILE 6 CO 0.39 0.49 -0.13 -0.36 -1.23 0.00 0.00 174.94 174.11 1urr s PHE 7 N 0.08 2.29 0.02 3.97 0.08 0.58 -1.44 117.98 123.57 1urr s PHE 7 Ca 0.05 -0.46 0.00 0.00 0.12 0.00 0.00 56.93 56.65 1urr s PHE 7 Cb -0.12 -1.19 -0.02 0.00 -0.57 0.00 0.00 43.02 41.12 1urr s PHE 7 CO 0.01 0.60 -0.03 0.00 -0.10 0.00 0.00 175.22 175.69 1urr s ALA 8 N -2.62 0.18 0.06 5.36 0.00 0.76 -1.38 121.76 124.12 1urr s ALA 8 Ca 0.31 -0.50 -0.20 0.00 0.00 0.00 0.00 51.96 51.57 1urr s ALA 8 Cb -0.00 0.10 0.04 0.00 0.00 0.00 0.00 23.12 23.26 1urr s ALA 8 CO 0.15 -0.10 0.46 -0.48 0.00 0.00 0.00 175.76 175.79 1urr s LEU 9 N -1.18 0.16 0.12 0.00 0.05 -0.78 -1.93 118.68 115.13 1urr s LEU 9 Ca -0.12 0.04 -0.01 0.00 0.05 0.00 0.00 54.13 54.10 1urr s LEU 9 Cb -0.08 1.95 -0.04 0.00 -2.05 0.00 0.00 46.19 45.96 1urr s LEU 9 CO -0.01 -0.72 0.29 -1.81 -0.55 0.00 0.00 176.35 173.56 1urr s ASP 10 N -2.10 6.39 0.04 1.48 1.01 -1.26 -0.79 116.67 121.44 1urr s ASP 10 Ca -0.04 0.34 -0.07 0.00 0.71 0.00 0.00 52.55 53.49 1urr s ASP 10 Cb -0.00 -1.99 -0.00 0.00 1.01 0.00 0.00 42.92 41.94 1urr s ASP 10 CO -0.03 0.08 0.14 0.72 0.21 0.00 0.00 175.17 176.29 1urr s PHE 11 N -1.66 0.13 -0.10 4.23 -0.12 -0.49 -1.51 117.98 118.46 1urr s PHE 11 Ca 0.37 -0.39 -0.05 0.00 -0.05 0.00 0.00 56.93 56.81 1urr s PHE 11 Cb -0.12 -0.09 0.05 0.00 -0.63 0.00 0.00 43.02 42.23 1urr s PHE 11 CO 0.28 -0.39 0.23 -2.00 -0.05 0.00 0.00 175.22 173.28 1urr s GLU 12 N -2.57 0.17 -0.12 1.99 2.12 -0.05 -1.47 118.70 118.78 1urr s GLU 12 Ca -0.05 0.52 0.00 0.00 0.36 0.00 0.00 54.97 55.80 1urr s GLU 12 Cb -0.01 -0.13 -0.02 0.00 0.26 0.00 0.00 34.13 34.23 1urr s GLU 12 CO -0.04 -0.18 -0.12 0.42 -0.54 0.00 0.00 175.26 174.80 1urr s ILE 13 N 1.38 3.20 0.13 -3.70 -1.09 0.78 -0.30 121.20 121.59 1urr s ILE 13 Ca -0.08 -0.62 0.09 0.00 -2.23 0.00 0.00 60.65 57.81 1urr s ILE 13 Cb -0.11 -2.34 -0.04 0.00 -1.58 0.00 0.00 42.46 38.40 1urr s ILE 13 CO -0.08 0.54 -0.17 -0.36 -1.23 0.00 0.00 174.94 173.64 1urr s PHE 14 N 0.09 2.55 -2.15 3.97 0.40 -0.10 -1.60 117.98 121.14 1urr s PHE 14 Ca -0.05 -0.26 0.00 0.00 -0.60 0.00 0.00 56.93 56.03 1urr s PHE 14 Cb -0.14 -1.34 0.00 0.00 0.51 0.00 0.00 43.02 42.05 1urr s PHE 14 CO 0.04 0.41 0.00 0.41 0.70 0.00 0.00 175.22 176.78 1urr n GLY 15 N 0.69 0.58 3.55 4.36 0.00 -1.26 -0.44 105.19 112.66 1urr n GLY 15 Ca -0.15 -1.97 -0.41 0.00 0.00 0.00 0.00 46.02 43.49 1urr n GLY 15 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1urr s ARG 16 N -0.86 3.54 0.00 1.61 3.52 0.28 -4.60 118.95 122.44 1urr s ARG 16 Ca 0.00 -1.08 0.00 0.00 -0.13 0.00 0.00 55.73 54.52 1urr s ARG 16 Cb 0.00 -5.18 0.00 0.00 -1.56 0.00 0.00 34.95 28.21 1urr s ARG 16 CO 0.00 -2.16 0.20 1.33 -0.81 0.00 0.00 175.30 173.86 1urr n VAL 17 N 6.70 0.01 -4.62 7.11 0.24 -1.26 -1.44 118.33 125.06 1urr n VAL 17 Ca 0.28 -0.19 -0.30 0.00 -2.04 0.00 0.00 64.34 62.09 1urr n VAL 17 Cb 0.51 1.60 -0.13 0.00 -1.47 0.00 0.00 33.84 34.35 1urr n VAL 17 CO 0.00 0.00 0.00 -1.10 -2.14 0.00 0.00 176.83 173.59 1urr s GLN 18 N -0.01 1.88 0.00 7.34 -0.21 -1.26 -4.47 119.66 122.94 1urr s GLN 18 Ca 0.00 -1.09 0.00 0.00 0.02 0.00 0.00 55.36 54.29 1urr s GLN 18 Cb 0.00 -2.10 0.00 0.00 1.00 0.00 0.00 33.01 31.91 1urr s GLN 18 CO 0.00 0.51 0.00 0.41 -2.12 0.00 0.00 175.29 174.09 1urr n GLY 19 N 1.39 0.44 0.91 3.09 0.00 -1.26 -4.90 105.19 104.85 1urr n GLY 19 Ca -0.16 -0.54 0.04 0.00 0.00 0.00 0.00 46.02 45.36 1urr n GLY 19 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1urr n VAL 20 N -3.00 0.59 -2.18 1.61 0.24 -1.26 -4.99 118.33 109.34 1urr n VAL 20 Ca 0.00 -1.25 -0.20 0.00 -2.04 0.00 0.00 64.34 60.85 1urr n VAL 20 Cb 0.00 0.51 -0.03 0.00 -1.47 0.00 0.00 33.84 32.85 1urr n VAL 20 CO 0.00 0.00 0.00 0.49 -2.14 0.00 0.00 176.83 175.18 1urr n PHE 21 N -0.14 -0.71 -0.26 6.34 3.72 -1.26 -4.73 117.46 120.42 1urr n PHE 21 Ca 0.08 0.00 -0.05 0.00 -0.05 0.00 0.00 57.45 57.43 1urr n PHE 21 Cb 0.89 -3.77 0.06 0.00 -0.94 0.00 0.00 39.48 35.71 1urr n PHE 21 CO 0.00 0.00 0.00 0.35 -0.05 0.00 0.00 176.76 177.06 1urr h PHE 22 N 0.00 0.92 -0.59 1.38 3.04 -1.92 -0.81 116.94 118.96 1urr h PHE 22 Ca -0.47 0.01 -0.10 0.00 3.98 0.00 0.00 57.97 61.39 1urr h PHE 22 Cb 1.35 -0.31 -0.02 0.00 2.56 0.00 0.00 35.95 39.53 1urr h PHE 22 CO 0.55 0.60 -0.02 0.00 -2.02 0.00 0.00 178.31 177.41 1urr h ARG 23 N 0.97 1.06 -0.51 1.11 3.08 -1.90 -0.06 114.38 118.14 1urr h ARG 23 Ca 0.26 -0.35 -0.08 0.00 0.07 0.00 0.00 59.98 59.88 1urr h ARG 23 Cb -0.08 -0.09 -0.02 0.00 0.08 0.00 0.00 29.97 29.87 1urr h ARG 23 CO -0.05 1.05 -0.00 0.87 -1.07 0.00 0.00 179.97 180.77 1urr h LYS 24 N 0.96 0.90 -0.72 0.04 1.57 -1.84 0.58 116.57 118.06 1urr h LYS 24 Ca 0.16 -0.29 -0.02 0.00 -1.87 0.00 0.00 60.65 58.63 1urr h LYS 24 Cb 0.59 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.79 1urr h LYS 24 CO 0.04 0.93 0.36 0.45 -0.57 0.00 0.00 179.45 180.66 1urr h HIS 25 N 0.77 1.01 -0.21 -1.35 3.86 -0.93 -1.91 115.15 116.40 1urr h HIS 25 Ca 0.14 -0.04 -0.02 0.00 -1.16 0.00 0.00 60.37 59.29 1urr h HIS 25 Cb 0.53 -0.32 -0.01 0.00 1.06 0.00 0.00 27.41 28.67 1urr h HIS 25 CO 0.04 0.74 0.04 1.15 0.86 0.00 0.00 177.93 180.76 1urr h THR 26 N 1.00 1.22 -0.60 2.45 2.02 -0.68 -1.12 112.91 117.20 1urr h THR 26 Ca 0.25 -0.72 0.03 0.00 0.77 0.00 0.00 66.41 66.74 1urr h THR 26 Cb 0.09 1.29 -0.04 0.00 -1.74 0.00 0.00 68.15 67.75 1urr h THR 26 CO -0.03 0.22 0.37 -1.28 0.37 0.00 0.00 175.52 175.17 1urr h SER 27 N 0.15 0.60 -0.22 4.18 0.87 -0.83 -0.03 113.55 118.27 1urr h SER 27 Ca 0.06 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.62 1urr h SER 27 Cb 0.30 -0.13 -0.01 0.00 -0.44 0.00 0.00 62.40 62.12 1urr h SER 27 CO 0.00 0.42 0.12 -0.74 -0.53 0.00 0.00 176.83 176.10 1urr h HIS 28 N 0.73 0.31 -0.38 2.24 6.17 -1.14 -1.39 115.15 121.70 1urr h HIS 28 Ca 0.24 -0.01 -0.15 0.00 0.71 0.00 0.00 60.37 61.16 1urr h HIS 28 Cb 0.02 -0.10 -0.01 0.00 2.52 0.00 0.00 27.41 29.84 1urr h HIS 28 CO -0.05 0.28 -0.37 1.49 0.71 0.00 0.00 177.93 179.99 1urr h GLU 29 N 0.24 0.89 -0.10 5.26 4.57 -0.98 -1.41 114.58 123.06 1urr h GLU 29 Ca 0.08 -0.46 0.02 0.00 -1.18 0.00 0.00 59.36 57.82 1urr h GLU 29 Cb 0.08 0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 28.66 1urr h GLU 29 CO -0.01 1.11 0.00 0.00 -1.18 0.00 0.00 179.01 178.93 1urr h ALA 30 N 0.84 0.09 -0.43 2.92 0.00 -0.92 -1.07 119.26 120.68 1urr h ALA 30 Ca 0.06 0.03 -0.07 0.00 0.00 0.00 0.00 54.91 54.93 1urr h ALA 30 Cb 0.95 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.76 1urr h ALA 30 CO 0.09 -0.46 -0.02 0.87 0.00 0.00 0.00 179.25 179.73 1urr h LYS 31 N 0.04 0.72 0.00 0.00 1.57 -1.11 0.76 116.57 118.54 1urr h LYS 31 Ca 0.05 -0.19 0.00 0.00 -1.87 0.00 0.00 60.65 58.64 1urr h LYS 31 Cb 0.05 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.28 1urr h LYS 31 CO -0.08 0.74 0.00 0.07 -0.57 0.00 0.00 179.45 179.61 1urr h ARG 32 N 0.67 0.00 -0.01 3.15 0.11 -0.94 -2.71 114.38 114.64 1urr h ARG 32 Ca 0.13 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.21 1urr h ARG 32 Cb 0.44 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.52 1urr h ARG 32 CO 0.02 0.00 -0.07 1.28 0.10 0.00 0.00 179.97 181.30 1urr n LEU 33 N -2.59 1.38 -1.73 0.08 4.77 -0.43 -4.94 117.00 113.54 1urr n LEU 33 Ca 0.05 -0.44 -0.10 0.00 -0.03 0.00 0.00 56.01 55.49 1urr n LEU 33 Cb 0.47 -0.03 0.03 0.00 -2.33 0.00 0.00 43.42 41.55 1urr n LEU 33 CO 0.32 0.24 0.08 0.61 -1.33 0.00 0.00 177.39 177.30 1urr n GLY 34 N 1.22 0.28 3.40 -0.72 0.00 -0.63 -4.79 105.19 103.95 1urr n GLY 34 Ca 0.17 -0.31 -0.32 0.00 0.00 0.00 0.00 46.02 45.56 1urr n GLY 34 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1urr s VAL 35 N -3.06 2.76 0.38 1.61 1.01 0.17 -4.74 120.40 118.53 1urr s VAL 35 Ca 0.22 -0.82 0.08 0.00 0.00 0.00 0.00 61.98 61.46 1urr s VAL 35 Cb -0.10 -2.07 -0.03 0.00 0.00 0.00 0.00 36.38 34.18 1urr s VAL 35 CO 0.28 0.57 0.29 -0.13 0.00 0.00 0.00 175.10 176.11 1urr s ARG 36 N -0.39 2.52 0.00 2.72 0.52 0.37 -3.98 118.95 120.72 1urr s ARG 36 Ca 0.04 -1.51 0.00 0.00 -0.52 0.00 0.00 55.73 53.74 1urr s ARG 36 Cb -0.12 -2.33 0.00 0.00 0.52 0.00 0.00 34.95 33.02 1urr s ARG 36 CO 0.02 -0.06 0.00 0.41 0.02 0.00 0.00 175.30 175.69 1urr n GLY 37 N -1.40 0.49 3.63 -3.53 0.00 -0.36 -0.55 105.19 103.48 1urr n GLY 37 Ca 0.01 -1.40 -0.08 0.00 0.00 0.00 0.00 46.02 44.55 1urr n GLY 37 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 173.32 173.98 1urr s TRP 38 N -4.00 -0.32 0.17 1.61 1.48 -0.60 -1.66 118.94 115.62 1urr s TRP 38 Ca 0.00 0.03 -0.11 0.00 -1.06 0.00 0.00 56.10 54.96 1urr s TRP 38 Cb 0.00 0.62 -0.00 0.00 -1.16 0.00 0.00 33.47 32.93 1urr s TRP 38 CO 0.00 -0.91 0.34 0.00 -4.06 0.00 0.00 176.95 172.32 1urr s MET 40 N -3.95 0.80 0.14 0.00 0.23 0.49 -0.83 119.30 116.18 1urr s MET 40 Ca 0.16 -0.24 -0.29 0.00 -1.03 0.00 0.00 55.69 54.28 1urr s MET 40 Cb 0.02 0.36 -0.07 0.00 -1.53 0.00 0.00 34.83 33.61 1urr s MET 40 CO -0.00 -0.24 0.93 -0.80 -2.03 0.00 0.00 175.02 172.88 1urr s ASN 41 N -1.60 7.51 0.33 -1.18 0.02 -1.26 -1.20 114.94 117.55 1urr s ASN 41 Ca -0.10 1.80 0.07 0.00 -1.02 0.00 0.00 52.86 53.61 1urr s ASN 41 Cb -0.03 -2.58 -0.02 0.00 0.02 0.00 0.00 41.25 38.64 1urr s ASN 41 CO 0.02 0.00 0.37 0.42 0.02 0.00 0.00 177.10 177.93 1urr s THR 42 N -0.32 3.91 -0.75 1.60 -4.23 -0.12 -4.95 115.64 110.78 1urr s THR 42 Ca 0.44 -1.18 0.15 0.00 -1.18 0.00 0.00 61.69 59.92 1urr s THR 42 Cb -0.24 -3.33 0.14 0.00 1.34 0.00 0.00 72.50 70.41 1urr s THR 42 CO 0.30 -0.18 1.45 0.54 -0.54 0.00 0.00 174.62 176.19 1urr n ARG 43 N -1.49 0.07 0.00 3.99 1.74 -1.26 -1.60 116.66 118.11 1urr n ARG 43 Ca -0.02 0.40 0.14 0.00 -0.77 0.00 0.00 57.85 57.60 1urr n ARG 43 Cb 0.59 -1.66 0.46 0.00 -1.02 0.00 0.00 32.46 30.82 1urr n ARG 43 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 1urr n ASP 44 N -1.80 1.39 0.00 0.55 8.00 -1.26 -4.92 116.55 118.51 1urr n ASP 44 Ca 0.02 -1.31 0.00 0.00 0.71 0.00 0.00 54.79 54.21 1urr n ASP 44 Cb 0.13 0.05 0.00 0.00 -0.02 0.00 0.00 41.12 41.28 1urr n ASP 44 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1urr n GLY 45 N 1.24 0.41 3.83 0.44 0.00 -0.63 -5.05 105.19 105.43 1urr n GLY 45 Ca 0.16 -1.03 -0.28 0.00 0.00 0.00 0.00 46.02 44.86 1urr n GLY 45 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1urr s THR 46 N -2.00 1.56 -0.11 2.61 -4.23 -1.26 -4.63 115.64 107.58 1urr s THR 46 Ca 0.00 -1.70 0.03 0.00 -1.18 0.00 0.00 61.69 58.84 1urr s THR 46 Cb 0.00 -2.26 0.00 0.00 1.34 0.00 0.00 72.50 71.59 1urr s THR 46 CO 0.00 0.00 -0.23 -0.69 -0.54 0.00 0.00 174.62 173.16 1urr s VAL 47 N -2.79 2.05 0.16 2.29 1.01 -0.63 -0.94 120.40 121.55 1urr s VAL 47 Ca 0.25 -1.00 0.07 0.00 0.00 0.00 0.00 61.98 61.30 1urr s VAL 47 Cb -0.00 -1.79 -0.04 0.00 0.00 0.00 0.00 36.38 34.55 1urr s VAL 47 CO 0.15 0.55 -0.14 -1.59 0.00 0.00 0.00 175.10 174.07 1urr s LYS 48 N 0.52 1.17 0.00 2.72 -2.85 -0.34 -0.16 119.74 120.81 1urr s LYS 48 Ca -0.14 -1.41 0.00 0.00 -1.00 0.00 0.00 55.97 53.42 1urr s LYS 48 Cb -0.17 -1.02 0.00 0.00 -2.06 0.00 0.00 37.83 34.58 1urr s LYS 48 CO 0.05 0.18 0.00 0.41 0.10 0.00 0.00 175.35 176.09 1urr n GLY 49 N 0.10 -0.80 3.02 0.59 0.00 -0.54 -0.38 105.19 107.18 1urr n GLY 49 Ca -0.12 -0.69 -0.10 0.00 0.00 0.00 0.00 46.02 45.11 1urr n GLY 49 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1urr s GLN 50 N -0.12 0.41 0.07 1.61 -0.21 -0.77 -1.40 119.66 119.25 1urr s GLN 50 Ca 0.00 -0.71 0.08 0.00 0.02 0.00 0.00 55.36 54.75 1urr s GLN 50 Cb 0.00 -0.01 -0.03 0.00 1.00 0.00 0.00 33.01 33.97 1urr s GLN 50 CO 0.00 -0.02 -0.21 -0.51 -2.12 0.00 0.00 175.29 172.43 1urr s LEU 51 N -1.62 2.24 -0.04 2.90 1.43 0.03 -1.56 118.68 122.06 1urr s LEU 51 Ca -0.12 -0.61 0.01 0.00 -1.03 0.00 0.00 54.13 52.38 1urr s LEU 51 Cb -0.09 -0.91 0.03 0.00 0.03 0.00 0.00 46.19 45.25 1urr s LEU 51 CO -0.01 0.10 -0.01 -1.61 0.23 0.00 0.00 176.35 175.04 1urr s GLU 52 N -1.56 0.49 -0.06 1.70 2.02 0.29 -1.86 118.70 119.72 1urr s GLU 52 Ca 0.07 0.02 -0.31 0.00 0.02 0.00 0.00 54.97 54.76 1urr s GLU 52 Cb -0.09 -0.62 0.12 0.00 0.10 0.00 0.00 34.13 33.63 1urr s GLU 52 CO 0.03 -0.12 1.18 0.00 0.02 0.00 0.00 175.26 176.37 1urr s ALA 53 N 1.03 -2.06 0.72 5.21 0.00 -0.48 -0.48 121.76 125.70 1urr s ALA 53 Ca -0.10 1.00 -0.16 0.00 0.00 0.00 0.00 51.96 52.71 1urr s ALA 53 Cb -0.14 0.22 0.03 0.00 0.00 0.00 0.00 23.12 23.23 1urr s ALA 53 CO -0.01 -0.84 1.25 -2.30 0.00 0.00 0.00 175.76 173.86 1urr n PRO 54 N -0.31 0.71 -0.16 0.00 -0.02 -1.26 -0.30 135.00 133.66 1urr n PRO 54 Ca -0.05 0.31 -0.03 0.00 -2.02 0.00 0.00 63.50 61.71 1urr n PRO 54 Cb 0.61 -2.49 0.03 0.00 -0.02 0.00 0.00 33.50 31.63 1urr n PRO 54 CO 0.00 0.00 0.00 1.98 1.98 0.00 0.00 175.50 179.46 1urr h MET 55 N -0.09 -0.03 -0.24 -0.52 1.85 -1.85 0.23 114.93 114.28 1urr h MET 55 Ca -0.49 0.00 0.04 0.00 -0.61 0.00 0.00 59.70 58.65 1urr h MET 55 Cb 1.32 0.01 -0.04 0.00 0.43 0.00 0.00 31.60 33.32 1urr h MET 55 CO 0.50 -0.02 -0.02 0.52 -0.40 0.00 0.00 176.91 177.49 1urr h MET 56 N -0.04 0.05 -0.59 0.39 2.86 -1.91 -0.94 114.93 114.76 1urr h MET 56 Ca 0.24 -0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.84 1urr h MET 56 Cb 0.41 -0.01 -0.03 0.00 0.06 0.00 0.00 31.60 32.03 1urr h MET 56 CO -0.54 0.03 0.21 -0.91 1.06 0.00 0.00 176.91 176.76 1urr h ASN 57 N 0.05 0.84 -0.24 1.22 2.35 -1.77 -1.77 115.58 116.26 1urr h ASN 57 Ca 0.11 -0.19 0.03 0.00 -0.55 0.00 0.00 56.30 55.70 1urr h ASN 57 Cb 0.15 -0.22 -0.03 0.00 0.05 0.00 0.00 38.32 38.28 1urr h ASN 57 CO -0.21 0.80 0.05 0.25 -1.65 0.00 0.00 177.43 176.68 1urr h LEU 58 N 0.83 0.03 -0.78 1.61 5.85 -0.73 -1.51 115.31 120.60 1urr h LEU 58 Ca 0.19 0.03 -0.13 0.00 0.84 0.00 0.00 57.88 58.82 1urr h LEU 58 Cb 0.24 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.30 1urr h LEU 58 CO -0.01 0.05 -0.55 0.24 -0.34 0.00 0.00 178.44 177.82 1urr h MET 59 N 0.15 0.16 -0.53 1.25 2.86 -1.04 0.08 114.93 117.87 1urr h MET 59 Ca 0.11 -0.10 0.01 0.00 -2.06 0.00 0.00 59.70 57.65 1urr h MET 59 Cb 0.10 0.01 -0.03 0.00 0.06 0.00 0.00 31.60 31.74 1urr h MET 59 CO -0.13 0.67 0.34 0.93 1.06 0.00 0.00 176.91 179.78 1urr h GLU 60 N 0.12 0.68 -0.36 1.72 5.08 -0.94 -0.33 114.58 120.55 1urr h GLU 60 Ca -0.00 -0.04 -0.05 0.00 -1.00 0.00 0.00 59.36 58.27 1urr h GLU 60 Cb 1.01 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 30.10 1urr h GLU 60 CO 0.08 0.45 0.05 1.98 -1.00 0.00 0.00 179.01 180.57 1urr h MET 61 N 0.70 0.61 -0.60 2.33 4.05 -0.92 -1.64 114.93 119.47 1urr h MET 61 Ca 0.19 -0.17 0.04 0.00 -0.28 0.00 0.00 59.70 59.49 1urr h MET 61 Cb -0.07 -0.07 -0.05 0.00 -0.80 0.00 0.00 31.60 30.62 1urr h MET 61 CO -0.05 0.68 0.34 -0.22 0.23 0.00 0.00 176.91 177.90 1urr h LYS 62 N 0.44 0.63 -0.57 0.39 3.64 -0.87 -0.86 116.57 119.38 1urr h LYS 62 Ca 0.11 -0.04 0.06 0.00 -1.27 0.00 0.00 60.65 59.51 1urr h LYS 62 Cb 0.38 -0.14 -0.05 0.00 -0.41 0.00 0.00 32.23 32.00 1urr h LYS 62 CO 0.01 0.42 0.27 1.25 -2.27 0.00 0.00 179.45 179.13 1urr h HIS 63 N 0.65 0.49 -0.66 1.91 2.76 -0.76 -2.11 115.15 117.43 1urr h HIS 63 Ca 0.25 0.02 -0.06 0.00 -2.20 0.00 0.00 60.37 58.39 1urr h HIS 63 Cb 0.10 -0.13 -0.03 0.00 1.55 0.00 0.00 27.41 28.90 1urr h HIS 63 CO -0.07 0.21 0.19 2.35 -1.30 0.00 0.00 177.93 179.30 1urr h TRP 64 N 0.51 1.06 0.00 5.26 7.01 -0.71 0.84 115.95 129.91 1urr h TRP 64 Ca 0.26 -0.10 -0.05 0.00 2.11 0.00 0.00 58.89 61.11 1urr h TRP 64 Cb 0.22 -0.31 -0.01 0.00 -2.10 0.00 0.00 29.16 26.96 1urr h TRP 64 CO -0.12 0.85 -0.24 -0.07 -2.79 0.00 0.00 178.44 176.08 1urr h LEU 65 N 0.98 0.00 -1.06 0.65 3.38 -0.73 -3.14 115.31 115.39 1urr h LEU 65 Ca 0.21 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.18 1urr h LEU 65 Cb 0.31 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.06 1urr h LEU 65 CO -0.00 0.24 -0.18 -1.84 0.09 0.00 0.00 178.44 176.75 1urr n GLU 66 N -3.67 1.55 0.04 1.13 0.28 -0.84 -4.61 120.64 114.53 1urr n GLU 66 Ca -0.01 -0.91 0.13 0.00 -0.16 0.00 0.00 57.16 56.20 1urr n GLU 66 Cb 0.36 -1.20 0.31 0.00 1.43 0.00 0.00 31.44 32.33 1urr n GLU 66 CO 0.00 0.00 0.00 -1.71 -0.16 0.00 0.00 177.13 175.26 1urr n ASN 67 N 0.14 0.56 -3.45 -1.84 4.05 0.24 -4.94 115.26 110.01 1urr n ASN 67 Ca 0.06 0.18 -0.20 0.00 0.45 0.00 0.00 54.58 55.07 1urr n ASN 67 Cb 0.29 -0.10 0.08 0.00 1.23 0.00 0.00 39.78 41.29 1urr n ASN 67 CO 0.00 0.00 0.00 -3.20 -3.05 0.00 0.00 177.26 171.01 1urr n ASN 68 N -1.89 -4.04 -2.53 1.20 5.15 -1.26 -4.92 115.26 106.97 1urr n ASN 68 Ca 0.05 -0.57 -0.15 0.00 -0.60 0.00 0.00 54.58 53.31 1urr n ASN 68 Cb 0.40 -4.98 0.02 0.00 -0.53 0.00 0.00 39.78 34.69 1urr n ASN 68 CO 0.00 0.00 0.00 0.54 1.40 0.00 0.00 177.26 179.20 1urr n ARG 69 N -4.46 2.35 -3.69 1.20 1.74 -1.26 -4.90 116.66 107.63 1urr n ARG 69 Ca -0.15 -3.82 -0.36 0.00 -0.77 0.00 0.00 57.85 52.75 1urr n ARG 69 Cb 0.62 -1.79 -0.10 0.00 -1.02 0.00 0.00 32.46 30.17 1urr n ARG 69 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 1urr s ILE 70 N -4.20 5.25 0.13 0.55 1.01 -1.26 -5.04 121.20 117.64 1urr s ILE 70 Ca 0.37 0.14 -0.35 0.00 0.00 0.00 0.00 60.65 60.81 1urr s ILE 70 Cb 0.40 -3.44 -0.15 0.00 0.01 0.00 0.00 42.46 39.28 1urr s ILE 70 CO -0.04 0.35 1.46 -2.65 0.00 0.00 0.00 174.94 174.07 1urr n PRO 71 N 4.27 1.71 0.00 2.79 -0.02 -1.26 -1.74 135.00 140.74 1urr n PRO 71 Ca -0.15 0.62 0.00 0.00 -2.02 0.00 0.00 63.50 61.94 1urr n PRO 71 Cb 0.52 -2.32 0.00 0.00 -0.02 0.00 0.00 33.50 31.68 1urr n PRO 71 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 1urr n ASN 72 N 2.96 0.00 -4.88 2.55 3.02 -1.26 -4.92 115.26 112.73 1urr n ASN 72 Ca 0.17 0.00 -0.31 0.00 -0.03 0.00 0.00 54.58 54.41 1urr n ASN 72 Cb 0.25 -0.83 -0.05 0.00 -0.61 0.00 0.00 39.78 38.54 1urr n ASN 72 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1urr s ALA 73 N -1.56 3.56 -0.28 5.41 0.00 -0.71 -4.95 121.76 123.22 1urr s ALA 73 Ca 0.00 -0.30 -0.00 0.00 0.00 0.00 0.00 51.96 51.66 1urr s ALA 73 Cb 0.00 -2.44 0.08 0.00 0.00 0.00 0.00 23.12 20.76 1urr s ALA 73 CO 0.00 0.44 0.05 0.15 0.00 0.00 0.00 175.76 176.40 1urr s LYS 74 N -2.98 0.96 -0.27 0.00 -0.14 -0.52 -4.65 119.74 112.15 1urr s LYS 74 Ca 0.47 -1.01 -0.17 0.00 -1.36 0.00 0.00 55.97 53.90 1urr s LYS 74 Cb -0.11 -2.26 -0.03 0.00 -1.68 0.00 0.00 37.83 33.75 1urr s LYS 74 CO 0.23 -0.84 0.48 0.08 -0.76 0.00 0.00 175.35 174.54 1urr s VAL 75 N 1.55 5.09 -0.02 3.17 1.01 -1.26 -0.56 120.40 129.38 1urr s VAL 75 Ca 0.05 0.79 0.12 0.00 0.00 0.00 0.00 61.98 62.93 1urr s VAL 75 Cb -0.18 -3.80 -0.15 0.00 0.00 0.00 0.00 36.38 32.25 1urr s VAL 75 CO -0.16 0.09 1.06 0.77 0.00 0.00 0.00 175.10 176.86 1urr h SER 76 N 8.07 0.00 -4.03 3.32 4.64 -1.12 -3.48 113.55 120.96 1urr h SER 76 Ca -0.29 0.00 0.16 0.00 -0.47 0.00 0.00 61.79 61.18 1urr h SER 76 Cb 1.14 0.00 -0.22 0.00 -0.31 0.00 0.00 62.40 63.02 1urr h SER 76 CO 0.70 0.83 0.68 -1.59 -0.87 0.00 0.00 176.83 176.58 1urr s LYS 77 N -2.76 0.46 -0.11 4.77 -2.85 -1.17 -5.02 119.74 113.05 1urr s LYS 77 Ca -0.01 -0.01 0.03 0.00 -1.00 0.00 0.00 55.97 54.99 1urr s LYS 77 Cb 0.09 0.21 0.01 0.00 -2.06 0.00 0.00 37.83 36.08 1urr s LYS 77 CO 0.81 -0.17 -0.20 0.00 0.10 0.00 0.00 175.35 175.89 1urr s ALA 78 N -1.69 2.00 -0.07 0.59 0.00 -1.26 -0.92 121.76 120.40 1urr s ALA 78 Ca 0.04 -0.90 0.01 0.00 0.00 0.00 0.00 51.96 51.10 1urr s ALA 78 Cb -0.01 -0.85 -0.03 0.00 0.00 0.00 0.00 23.12 22.23 1urr s ALA 78 CO -0.03 0.08 -0.06 -1.21 0.00 0.00 0.00 175.76 174.53 1urr s GLU 79 N 0.68 2.79 0.10 0.00 2.02 0.58 -4.98 118.70 119.90 1urr s GLU 79 Ca -0.12 -0.54 0.06 0.00 0.02 0.00 0.00 54.97 54.39 1urr s GLU 79 Cb -0.16 -2.61 -0.03 0.00 0.10 0.00 0.00 34.13 31.42 1urr s GLU 79 CO 0.02 0.65 -0.15 -0.06 0.02 0.00 0.00 175.26 175.74 1urr s PHE 80 N -0.77 1.38 0.96 1.61 0.08 -1.26 -0.87 117.98 119.11 1urr s PHE 80 Ca 0.12 -0.50 -0.15 0.00 0.12 0.00 0.00 56.93 56.51 1urr s PHE 80 Cb -0.11 -0.75 0.20 0.00 -0.57 0.00 0.00 43.02 41.79 1urr s PHE 80 CO 0.02 0.12 1.31 -1.54 -0.10 0.00 0.00 175.22 175.03 1urr s SER 81 N -2.11 3.13 0.71 1.36 1.04 -0.57 -5.00 113.70 112.26 1urr s SER 81 Ca 0.04 0.23 -0.15 0.00 0.48 0.00 0.00 55.95 56.55 1urr s SER 81 Cb -0.07 -0.27 0.03 0.00 0.10 0.00 0.00 66.02 65.80 1urr s SER 81 CO 0.03 -2.72 1.18 -1.10 0.98 0.00 0.00 173.24 171.61 1urr s GLN 82 N -5.87 2.34 0.08 4.02 -0.21 -1.26 -4.75 119.66 114.00 1urr s GLN 82 Ca 0.74 1.66 -0.28 0.00 0.02 0.00 0.00 55.36 57.50 1urr s GLN 82 Cb -0.04 -1.87 -0.05 0.00 1.00 0.00 0.00 33.01 32.05 1urr s GLN 82 CO 0.53 -1.66 0.88 0.42 -2.12 0.00 0.00 175.29 173.34 1urr s ILE 83 N -2.07 4.62 0.02 1.08 1.01 -1.26 -4.64 121.20 119.96 1urr s ILE 83 Ca 0.72 1.88 0.07 0.00 0.00 0.00 0.00 60.65 63.33 1urr s ILE 83 Cb -0.27 -4.24 -0.02 0.00 0.01 0.00 0.00 42.46 37.95 1urr s ILE 83 CO 0.44 0.33 -0.21 0.00 0.00 0.00 0.00 174.94 175.50 1urr s GLN 84 N 0.04 1.49 0.26 2.79 -2.07 -0.81 -4.95 119.66 116.41 1urr s GLN 84 Ca 0.44 -0.87 -0.29 0.00 -1.82 0.00 0.00 55.36 52.81 1urr s GLN 84 Cb -0.22 -1.55 -0.09 0.00 -1.09 0.00 0.00 33.01 30.06 1urr s GLN 84 CO 0.27 0.41 0.99 -2.00 -1.32 0.00 0.00 175.29 173.64 1urr s GLU 85 N -0.94 4.76 0.17 9.60 2.12 -1.26 -0.17 118.70 132.98 1urr s GLU 85 Ca 0.08 1.57 0.09 0.00 0.36 0.00 0.00 54.97 57.07 1urr s GLU 85 Cb -0.09 -3.20 -0.04 0.00 0.26 0.00 0.00 34.13 31.06 1urr s GLU 85 CO 0.01 0.39 -0.19 0.96 -0.54 0.00 0.00 175.26 175.89 1urr s ILE 86 N -1.22 1.93 0.20 -3.70 -4.36 -0.52 -4.92 121.20 108.61 1urr s ILE 86 Ca 0.43 -1.93 -0.09 0.00 -0.26 0.00 0.00 60.65 58.80 1urr s ILE 86 Cb -0.27 -1.89 0.13 0.00 1.25 0.00 0.00 42.46 41.68 1urr s ILE 86 CO 0.34 -0.27 1.77 -0.08 0.24 0.00 0.00 174.94 176.94 1urr h GLU 87 N 3.26 1.10 -2.90 0.37 4.81 -1.98 -3.37 114.58 115.87 1urr h GLU 87 Ca -0.43 -0.19 0.03 0.00 -0.13 0.00 0.00 59.36 58.64 1urr h GLU 87 Cb 1.21 -0.18 -0.10 0.00 0.63 0.00 0.00 28.75 30.31 1urr h GLU 87 CO 0.50 0.89 0.26 -0.51 -0.73 0.00 0.00 179.01 179.42 1urr s ASP 88 N -6.26 -0.43 0.32 1.04 1.01 -1.26 -4.87 116.67 106.22 1urr s ASP 88 Ca -0.13 -0.22 -0.29 0.00 0.71 0.00 0.00 52.55 52.63 1urr s ASP 88 Cb 0.15 0.62 -0.12 0.00 1.01 0.00 0.00 42.92 44.57 1urr s ASP 88 CO 0.82 -1.06 1.35 -1.22 0.21 0.00 0.00 175.17 175.28 1urr n TYR 89 N -0.40 2.38 0.34 4.23 4.01 -1.26 -4.91 117.16 121.55 1urr n TYR 89 Ca -0.12 0.50 0.10 0.00 -0.16 0.00 0.00 57.90 58.22 1urr n TYR 89 Cb 0.63 -2.45 -0.15 0.00 -0.31 0.00 0.00 39.34 37.06 1urr n TYR 89 CO 0.00 0.00 0.00 0.25 -0.46 0.00 0.00 176.86 176.65 1urr n THR 90 N 0.76 0.00 -4.35 -0.72 -2.24 -1.26 -4.97 114.28 101.50 1urr n THR 90 Ca 0.06 -0.32 -0.32 0.00 -2.27 0.00 0.00 64.05 61.20 1urr n THR 90 Cb 0.36 0.37 -0.09 0.00 -2.10 0.00 0.00 70.33 68.86 1urr n THR 90 CO 0.00 0.00 0.00 -0.36 -0.57 0.00 0.00 175.07 174.14 1urr s PHE 91 N -3.26 2.99 0.20 4.78 0.08 -1.26 -5.02 117.98 116.50 1urr s PHE 91 Ca -0.02 0.03 0.04 0.00 0.12 0.00 0.00 56.93 57.09 1urr s PHE 91 Cb 0.14 -1.64 0.14 0.00 -0.57 0.00 0.00 43.02 41.09 1urr s PHE 91 CO 0.86 0.42 1.48 1.79 -0.10 0.00 0.00 175.22 179.67 1urr h THR 92 N 3.61 1.44 0.00 0.64 1.35 -1.95 -3.47 112.91 114.53 1urr h THR 92 Ca -0.49 -2.28 0.00 0.00 -0.55 0.00 0.00 66.41 63.09 1urr h THR 92 Cb 1.17 2.22 0.00 0.00 -1.73 0.00 0.00 68.15 69.81 1urr h THR 92 CO 0.56 0.67 0.00 -0.24 -0.25 0.00 0.00 175.52 176.26 1urr n SER 93 N -3.77 1.95 -4.04 5.36 2.88 -1.26 -5.05 113.62 109.68 1urr n SER 93 Ca -0.03 0.00 -0.27 0.00 -1.33 0.00 0.00 58.87 57.24 1urr n SER 93 Cb 0.70 0.00 -0.17 0.00 -0.75 0.00 0.00 64.21 64.00 1urr n SER 93 CO 0.00 0.00 0.00 0.12 -1.23 0.00 0.00 175.04 173.93 1urr s PHE 94 N -0.02 1.78 0.01 0.66 2.19 -1.26 -1.22 117.98 120.13 1urr s PHE 94 Ca 0.00 -0.77 0.07 0.00 0.33 0.00 0.00 56.93 56.55 1urr s PHE 94 Cb 0.00 -1.30 -0.02 0.00 -1.31 0.00 0.00 43.02 40.39 1urr s PHE 94 CO 0.00 -0.40 -0.21 0.34 1.83 0.00 0.00 175.22 176.78 1urr s ASP 95 N 0.88 2.48 -0.24 6.13 2.15 -0.66 -4.94 116.67 122.46 1urr s ASP 95 Ca -0.10 -0.44 -0.16 0.00 0.43 0.00 0.00 52.55 52.29 1urr s ASP 95 Cb -0.15 -0.25 -0.04 0.00 -0.30 0.00 0.00 42.92 42.18 1urr s ASP 95 CO 0.01 0.22 0.42 -0.63 -0.17 0.00 0.00 175.17 175.02 1urr s ILE 96 N -0.61 5.16 0.26 4.11 1.01 -1.26 -2.24 121.20 127.63 1urr s ILE 96 Ca 0.08 0.71 -0.01 0.00 0.00 0.00 0.00 60.65 61.43 1urr s ILE 96 Cb -0.08 -3.75 -0.04 0.00 0.01 0.00 0.00 42.46 38.60 1urr s ILE 96 CO 0.00 0.18 0.48 -0.54 0.00 0.00 0.00 174.94 175.06 1urr s LYS 97 N 1.79 3.54 0.00 2.79 -0.14 -0.01 -4.97 119.74 122.74 1urr s LYS 97 Ca 0.18 -0.25 0.00 0.00 -1.36 0.00 0.00 55.97 54.54 1urr s LYS 97 Cb -0.15 -2.74 0.00 0.00 -1.68 0.00 0.00 37.83 33.26 1urr s LYS 97 CO 0.09 0.28 0.17 0.72 -0.76 0.00 0.00 175.35 175.85