#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r44 n GLU 2 N 0.00 0.48 -2.48 2.12 4.07 -1.26 -4.92 120.64 118.64 1r44 n GLU 2 Ca 0.00 0.20 -0.41 0.00 -0.06 0.00 0.00 57.16 56.88 1r44 n GLU 2 Cb 0.00 -1.82 -0.04 0.00 -0.06 0.00 0.00 31.44 29.52 1r44 n GLU 2 CO 0.00 0.00 0.00 -1.50 -0.06 0.00 0.00 177.13 175.57 1r44 s ILE 3 N -1.77 3.91 0.00 6.31 1.10 -1.26 -2.76 121.20 126.73 1r44 s ILE 3 Ca 0.69 1.55 0.00 0.00 -0.51 0.00 0.00 60.65 62.38 1r44 s ILE 3 Cb -0.40 -3.99 0.00 0.00 0.15 0.00 0.00 42.46 38.22 1r44 s ILE 3 CO 0.55 0.22 0.00 0.61 -2.11 0.00 0.00 174.94 174.21 1r44 n GLY 4 N 2.39 2.15 3.88 1.50 0.00 -1.26 -5.03 105.19 108.83 1r44 n GLY 4 Ca 0.05 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.85 1r44 n GLY 4 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1r44 s PHE 5 N -2.32 3.26 0.15 1.61 0.40 -1.11 -1.14 117.98 118.83 1r44 s PHE 5 Ca 0.00 -0.06 -0.12 0.00 -0.60 0.00 0.00 56.93 56.14 1r44 s PHE 5 Cb 0.00 -1.48 0.01 0.00 0.51 0.00 0.00 43.02 42.06 1r44 s PHE 5 CO 0.00 0.49 0.35 -0.08 0.70 0.00 0.00 175.22 176.68 1r44 s THR 6 N -2.04 0.07 -0.20 0.64 -1.32 0.13 -4.76 115.64 108.15 1r44 s THR 6 Ca 0.33 -1.07 -0.29 0.00 -1.21 0.00 0.00 61.69 59.45 1r44 s THR 6 Cb -0.08 -1.58 -0.00 0.00 -1.51 0.00 0.00 72.50 69.32 1r44 s THR 6 CO 0.27 -0.32 1.13 -0.36 -2.21 0.00 0.00 174.62 173.13 1r44 s PHE 7 N -3.90 3.14 0.56 9.09 0.08 -1.26 -0.46 117.98 125.22 1r44 s PHE 7 Ca 0.11 1.28 0.23 0.00 0.12 0.00 0.00 56.93 58.67 1r44 s PHE 7 Cb 0.02 -3.37 1.53 0.00 -0.57 0.00 0.00 43.02 40.64 1r44 s PHE 7 CO -0.05 -0.99 2.18 -0.07 -0.10 0.00 0.00 175.22 176.19 1r44 h LEU 8 N 9.48 0.00 -1.11 -0.37 3.38 -1.01 -1.47 115.31 124.22 1r44 h LEU 8 Ca -0.23 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.71 1r44 h LEU 8 Cb 1.08 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.83 1r44 h LEU 8 CO 0.97 0.00 -0.13 -2.24 0.09 0.00 0.00 178.44 177.13 1r44 h ASP 9 N 0.00 0.00 0.79 -0.43 2.03 -1.77 0.26 116.42 117.29 1r44 h ASP 9 Ca 0.02 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.32 1r44 h ASP 9 Cb 0.11 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.61 1r44 h ASP 9 CO -0.00 0.13 0.00 -0.62 -1.03 0.00 0.00 179.24 177.72 1r44 n GLU 10 N -3.26 0.01 -0.06 4.15 1.02 -0.55 -3.70 120.64 118.26 1r44 n GLU 10 Ca 0.01 0.13 -0.11 0.00 -0.02 0.00 0.00 57.16 57.17 1r44 n GLU 10 Cb 0.40 -1.52 -0.04 0.00 -0.02 0.00 0.00 31.44 30.26 1r44 n GLU 10 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 1r44 n ILE 11 N -1.55 0.62 -3.22 -3.67 2.08 -0.96 -4.85 119.36 107.82 1r44 n ILE 11 Ca 0.05 -0.18 -0.46 0.00 0.56 0.00 0.00 62.75 62.72 1r44 n ILE 11 Cb 0.27 -1.39 -0.02 0.00 -0.75 0.00 0.00 39.64 37.74 1r44 n ILE 11 CO 0.00 0.00 0.00 -0.69 0.56 0.00 0.00 176.55 176.42 1r44 s VAL 12 N -2.21 5.41 0.03 1.39 1.01 0.87 -4.98 120.40 121.91 1r44 s VAL 12 Ca -0.15 -2.33 -0.25 0.00 0.00 0.00 0.00 61.98 59.25 1r44 s VAL 12 Cb 0.05 -4.57 -0.18 0.00 0.00 0.00 0.00 36.38 31.68 1r44 s VAL 12 CO 0.22 -1.18 1.49 0.45 0.00 0.00 0.00 175.10 176.07 1r44 h HIS 13 N 7.93 0.00 -0.15 5.22 3.86 -1.83 -3.14 115.15 127.04 1r44 h HIS 13 Ca 0.13 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.34 1r44 h HIS 13 Cb 1.02 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.49 1r44 h HIS 13 CO 1.05 0.26 0.00 0.41 0.86 0.00 0.00 177.93 180.51 1r44 n GLY 14 N -0.39 0.54 3.75 2.45 0.00 -1.26 -4.93 105.19 105.34 1r44 n GLY 14 Ca -0.08 -0.19 -0.41 0.00 0.00 0.00 0.00 46.02 45.34 1r44 n GLY 14 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1r44 s VAL 15 N -1.64 3.22 0.22 1.61 0.11 -1.19 -4.95 120.40 117.79 1r44 s VAL 15 Ca 0.12 1.12 -0.23 0.00 -2.93 0.00 0.00 61.98 60.05 1r44 s VAL 15 Cb 0.07 -3.71 -0.08 0.00 -1.53 0.00 0.00 36.38 31.12 1r44 s VAL 15 CO 0.06 0.22 0.79 -0.60 -3.33 0.00 0.00 175.10 172.24 1r44 s ARG 16 N -0.94 4.43 0.14 1.54 6.06 -0.88 -5.00 118.95 124.29 1r44 s ARG 16 Ca 0.51 1.06 -0.13 0.00 -2.50 0.00 0.00 55.73 54.67 1r44 s ARG 16 Cb -0.35 -2.99 0.01 0.00 0.06 0.00 0.00 34.95 31.68 1r44 s ARG 16 CO 0.43 0.43 0.34 1.67 -2.50 0.00 0.00 175.30 175.67 1r44 s TRP 17 N -1.42 0.03 -0.38 5.12 -2.14 -1.26 -0.69 118.94 118.20 1r44 s TRP 17 Ca 0.42 -0.40 0.07 0.00 2.66 0.00 0.00 56.10 58.85 1r44 s TRP 17 Cb -0.19 0.13 0.18 0.00 -3.10 0.00 0.00 33.47 30.49 1r44 s TRP 17 CO 0.23 -0.70 0.59 0.34 -2.66 0.00 0.00 176.95 174.75 1r44 s ASP 18 N -2.87 -1.17 -1.04 -2.66 2.15 -0.40 -4.92 116.67 105.77 1r44 s ASP 18 Ca 0.08 -0.73 -0.23 0.00 0.43 0.00 0.00 52.55 52.09 1r44 s ASP 18 Cb 0.02 1.78 -0.05 0.00 -0.30 0.00 0.00 42.92 44.38 1r44 s ASP 18 CO -0.08 -0.20 1.89 0.00 -0.17 0.00 0.00 175.17 176.61 1r44 s ALA 19 N 1.96 1.90 0.38 3.66 0.00 -1.26 -4.27 121.76 124.12 1r44 s ALA 19 Ca 0.15 -1.89 0.17 0.00 0.00 0.00 0.00 51.96 50.40 1r44 s ALA 19 Cb -0.06 -4.60 1.08 0.00 0.00 0.00 0.00 23.12 19.53 1r44 s ALA 19 CO -0.10 -4.78 1.75 0.87 0.00 0.00 0.00 175.76 173.51 1r44 h LYS 20 N 10.38 0.40 -0.00 0.00 1.79 -1.87 0.20 116.57 127.47 1r44 h LYS 20 Ca 0.17 -0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.62 1r44 h LYS 20 Cb 0.97 -0.09 0.00 0.00 -1.58 0.00 0.00 32.23 31.53 1r44 h LYS 20 CO 1.25 0.26 -0.16 0.66 -1.08 0.00 0.00 179.45 180.38 1r44 n TYR 21 N -4.68 0.00 -0.43 -1.35 4.01 -1.26 -2.55 117.16 110.90 1r44 n TYR 21 Ca 0.26 0.00 0.08 0.00 -0.16 0.00 0.00 57.90 58.08 1r44 n TYR 21 Cb 0.88 -0.22 0.33 0.00 -0.31 0.00 0.00 39.34 40.02 1r44 n TYR 21 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1r44 n ALA 22 N -1.04 3.25 -2.17 -0.72 0.00 0.71 -0.39 120.51 120.14 1r44 n ALA 22 Ca 0.12 -1.47 -0.11 0.00 0.00 0.00 0.00 53.44 51.99 1r44 n ALA 22 Cb 0.30 -1.05 -0.10 0.00 0.00 0.00 0.00 19.45 18.59 1r44 n ALA 22 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1r44 s THR 23 N -2.04 0.35 -1.26 0.00 2.01 -1.06 -4.77 115.64 108.87 1r44 s THR 23 Ca 0.46 -1.92 0.27 0.00 0.31 0.00 0.00 61.69 60.81 1r44 s THR 23 Cb 0.31 -1.99 0.23 0.00 0.01 0.00 0.00 72.50 71.07 1r44 s THR 23 CO 0.19 -0.56 1.71 0.79 -0.69 0.00 0.00 174.62 176.06 1r44 n TRP 24 N -0.12 0.00 -2.11 4.92 8.01 -1.26 -2.48 117.44 124.40 1r44 n TRP 24 Ca -0.07 0.00 -0.41 0.00 -1.31 0.00 0.00 57.50 55.71 1r44 n TRP 24 Cb 0.63 -0.29 -0.00 0.00 -2.01 0.00 0.00 31.31 29.64 1r44 n TRP 24 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 177.69 173.21 1r44 n ASP 25 N -1.27 7.45 -3.81 -0.99 2.03 -1.26 -4.03 116.55 114.68 1r44 n ASP 25 Ca 0.09 -3.17 -0.17 0.00 0.52 0.00 0.00 54.79 52.06 1r44 n ASP 25 Cb 0.32 -1.37 -0.09 0.00 -0.72 0.00 0.00 41.12 39.26 1r44 n ASP 25 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 1r44 s ASN 26 N 0.30 1.15 0.27 1.67 4.22 -1.26 -4.86 114.94 116.43 1r44 s ASN 26 Ca 0.50 -1.58 0.22 0.00 -2.14 0.00 0.00 52.86 49.86 1r44 s ASN 26 Cb 0.17 0.45 1.02 0.00 1.28 0.00 0.00 41.25 44.17 1r44 s ASN 26 CO -0.07 -0.94 1.67 2.22 -2.04 0.00 0.00 177.10 177.93 1r44 n PHE 27 N -0.50 0.74 0.44 1.54 1.16 -1.26 -1.29 117.46 118.29 1r44 n PHE 27 Ca 0.04 0.33 0.12 0.00 -1.87 0.00 0.00 57.45 56.07 1r44 n PHE 27 Cb 0.64 -1.03 0.17 0.00 -1.61 0.00 0.00 39.48 37.66 1r44 n PHE 27 CO 0.00 0.00 0.00 1.79 -1.87 0.00 0.00 176.76 176.68 1r44 h THR 28 N 0.00 0.00 0.00 1.97 1.35 -1.97 -3.44 112.91 110.83 1r44 h THR 28 Ca 0.00 -0.66 0.00 0.00 -0.55 0.00 0.00 66.41 65.20 1r44 h THR 28 Cb 0.22 1.33 0.00 0.00 -1.73 0.00 0.00 68.15 67.97 1r44 h THR 28 CO 0.00 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 175.88 1r44 n GLY 29 N 1.27 1.86 3.42 5.82 0.00 -0.41 -4.99 105.19 112.16 1r44 n GLY 29 Ca 0.03 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.84 1r44 n GLY 29 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1r44 s LYS 30 N -0.07 1.62 0.38 1.61 1.02 -1.26 -4.71 119.74 118.33 1r44 s LYS 30 Ca 0.00 -1.91 -0.28 0.00 0.02 0.00 0.00 55.97 53.80 1r44 s LYS 30 Cb 0.00 -0.65 -0.11 0.00 -0.52 0.00 0.00 37.83 36.55 1r44 s LYS 30 CO 0.00 -0.26 1.47 -2.30 -0.92 0.00 0.00 175.35 173.34 1r44 n PRO 31 N -0.65 2.62 -3.12 -1.68 -0.02 -1.04 -4.60 135.00 126.51 1r44 n PRO 31 Ca -0.02 0.92 -0.38 0.00 -2.02 0.00 0.00 63.50 62.00 1r44 n PRO 31 Cb 0.66 -2.64 -0.06 0.00 -0.02 0.00 0.00 33.50 31.44 1r44 n PRO 31 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1r44 s VAL 32 N -1.12 4.56 0.24 -1.45 1.01 0.48 -4.98 120.40 119.14 1r44 s VAL 32 Ca 0.53 1.41 -0.31 0.00 0.00 0.00 0.00 61.98 63.61 1r44 s VAL 32 Cb -0.48 -3.98 -0.12 0.00 0.00 0.00 0.00 36.38 31.79 1r44 s VAL 32 CO 0.64 0.46 1.58 -0.67 0.00 0.00 0.00 175.10 177.11 1r44 n ASP 33 N 1.43 3.52 0.00 3.32 2.03 -1.26 -1.87 116.55 123.71 1r44 n ASP 33 Ca -0.07 1.12 0.00 0.00 0.52 0.00 0.00 54.79 56.36 1r44 n ASP 33 Cb 0.50 -1.53 0.00 0.00 -0.72 0.00 0.00 41.12 39.37 1r44 n ASP 33 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1r44 n GLY 34 N 2.76 1.57 3.28 0.27 0.00 -1.26 -2.65 105.19 109.15 1r44 n GLY 34 Ca 0.12 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.70 1r44 n GLY 34 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1r44 s TYR 35 N -2.37 3.51 -2.56 1.61 2.02 -0.78 0.87 117.35 119.64 1r44 s TYR 35 Ca 0.00 -1.85 0.23 0.00 -0.37 0.00 0.00 57.07 55.08 1r44 s TYR 35 Cb 0.00 -3.68 0.11 0.00 -0.40 0.00 0.00 41.96 37.98 1r44 s TYR 35 CO 0.00 -0.98 1.17 0.39 -1.57 0.00 0.00 175.55 174.56 1r44 n GLU 36 N 4.45 1.86 -3.90 -0.62 1.02 0.12 -4.68 120.64 118.90 1r44 n GLU 36 Ca 0.01 -1.54 -0.11 0.00 -0.02 0.00 0.00 57.16 55.50 1r44 n GLU 36 Cb 0.43 -1.46 -0.13 0.00 -0.02 0.00 0.00 31.44 30.26 1r44 n GLU 36 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1r44 s VAL 37 N -2.15 0.03 -1.25 2.62 1.01 -0.95 -4.92 120.40 114.80 1r44 s VAL 37 Ca 0.24 -0.22 -0.08 0.00 0.00 0.00 0.00 61.98 61.91 1r44 s VAL 37 Cb 0.19 -0.07 0.19 0.00 0.00 0.00 0.00 36.38 36.68 1r44 s VAL 37 CO 0.40 -0.12 1.85 -3.20 0.00 0.00 0.00 175.10 174.03 1r44 n ASN 38 N 2.72 5.57 -4.11 3.32 2.85 -1.26 -4.71 115.26 119.64 1r44 n ASN 38 Ca -0.15 -3.18 -0.08 0.00 -0.11 0.00 0.00 54.58 51.06 1r44 n ASN 38 Cb 0.59 -1.43 -0.10 0.00 1.24 0.00 0.00 39.78 40.08 1r44 n ASN 38 CO 0.00 0.00 0.00 -0.13 -2.11 0.00 0.00 177.26 175.02 1r44 s ARG 39 N -0.36 0.76 -0.27 1.20 0.52 -1.26 -4.70 118.95 114.84 1r44 s ARG 39 Ca 0.39 -1.31 -0.10 0.00 -0.52 0.00 0.00 55.73 54.20 1r44 s ARG 39 Cb 0.10 0.23 -0.04 0.00 0.52 0.00 0.00 34.95 35.76 1r44 s ARG 39 CO 0.01 -0.18 0.14 0.42 0.02 0.00 0.00 175.30 175.71 1r44 s ILE 40 N -3.97 4.88 0.04 1.52 -1.09 -1.26 -4.77 121.20 116.54 1r44 s ILE 40 Ca 0.14 -0.02 0.01 0.00 -2.23 0.00 0.00 60.65 58.56 1r44 s ILE 40 Cb 0.08 -3.33 -0.04 0.00 -1.58 0.00 0.00 42.46 37.59 1r44 s ILE 40 CO -0.05 0.26 0.11 -0.69 -1.23 0.00 0.00 174.94 173.35 1r44 s VAL 41 N 1.69 4.83 0.18 2.92 1.01 -1.26 -0.35 120.40 129.43 1r44 s VAL 41 Ca 0.07 -0.54 -0.24 0.00 0.00 0.00 0.00 61.98 61.27 1r44 s VAL 41 Cb -0.16 -3.29 0.05 0.00 0.00 0.00 0.00 36.38 32.98 1r44 s VAL 41 CO 0.08 0.21 0.78 -0.83 0.00 0.00 0.00 175.10 175.34 1r44 s GLY 42 N -2.19 -0.30 0.44 4.51 0.00 0.39 0.80 107.32 110.97 1r44 s GLY 42 Ca 0.28 0.16 -0.25 0.00 0.00 0.00 0.00 44.72 44.91 1r44 s GLY 42 CO 0.21 0.05 1.33 -1.59 0.00 0.00 0.00 173.10 173.10 1r44 s THR 43 N -3.61 2.44 0.49 0.90 2.01 0.34 0.18 115.64 118.38 1r44 s THR 43 Ca 0.08 0.38 0.21 0.00 0.31 0.00 0.00 61.69 62.67 1r44 s THR 43 Cb -0.03 -3.22 0.38 0.00 0.01 0.00 0.00 72.50 69.64 1r44 s THR 43 CO -0.01 0.04 1.96 1.88 -0.69 0.00 0.00 174.62 177.81 1r44 h TYR 44 N 2.39 0.21 -0.10 4.92 0.05 -1.46 -0.19 116.97 122.80 1r44 h TYR 44 Ca -0.50 0.01 -0.14 0.00 0.05 0.00 0.00 58.73 58.15 1r44 h TYR 44 Cb 1.26 -0.07 -0.01 0.00 1.01 0.00 0.00 36.73 38.92 1r44 h TYR 44 CO 0.51 0.08 -0.54 0.93 -1.05 0.00 0.00 178.16 178.09 1r44 h GLU 45 N 0.18 0.29 0.03 4.88 3.07 -1.91 0.13 114.58 121.24 1r44 h GLU 45 Ca 0.31 -0.18 -0.00 0.00 -0.50 0.00 0.00 59.36 58.99 1r44 h GLU 45 Cb 0.95 0.02 0.00 0.00 -0.84 0.00 0.00 28.75 28.88 1r44 h GLU 45 CO -0.05 0.76 -0.02 1.25 -1.40 0.00 0.00 179.01 179.55 1r44 h LEU 46 N 0.22 -0.04 -0.39 1.33 5.85 -1.39 -1.56 115.31 119.33 1r44 h LEU 46 Ca 0.00 -0.25 0.05 0.00 0.84 0.00 0.00 57.88 58.53 1r44 h LEU 46 Cb 1.03 0.01 -0.05 0.00 0.37 0.00 0.00 40.66 42.02 1r44 h LEU 46 CO 0.09 0.23 0.11 0.00 -0.34 0.00 0.00 178.44 178.52 1r44 h ALA 47 N 0.66 0.44 -0.04 1.25 0.00 -1.00 0.41 119.26 120.98 1r44 h ALA 47 Ca -0.00 0.06 0.04 0.00 0.00 0.00 0.00 54.91 55.00 1r44 h ALA 47 Cb 0.28 0.06 -0.05 0.00 0.00 0.00 0.00 17.79 18.08 1r44 h ALA 47 CO 0.01 -0.29 -0.27 0.93 0.00 0.00 0.00 179.25 179.63 1r44 h GLU 48 N 0.25 -0.37 -0.06 0.00 5.08 -0.70 -0.21 114.58 118.57 1r44 h GLU 48 Ca 0.18 0.03 -0.10 0.00 -1.00 0.00 0.00 59.36 58.47 1r44 h GLU 48 Cb 0.19 0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.51 1r44 h GLU 48 CO -0.21 -0.25 -0.43 0.77 -1.00 0.00 0.00 179.01 177.89 1r44 h SER 49 N -0.39 0.15 -0.21 1.42 0.02 -1.00 -2.44 113.55 111.10 1r44 h SER 49 Ca 0.07 -0.06 -0.05 0.00 -0.84 0.00 0.00 61.79 60.91 1r44 h SER 49 Cb 0.49 -0.04 -0.02 0.00 0.14 0.00 0.00 62.40 62.98 1r44 h SER 49 CO -0.26 0.57 -0.03 -0.07 -1.14 0.00 0.00 176.83 175.89 1r44 h LEU 50 N 0.12 0.49 -0.83 5.07 3.38 0.05 -0.66 115.31 122.92 1r44 h LEU 50 Ca 0.01 -0.10 -0.07 0.00 0.09 0.00 0.00 57.88 57.81 1r44 h LEU 50 Cb 0.81 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.41 1r44 h LEU 50 CO 0.06 0.58 0.09 0.25 0.09 0.00 0.00 178.44 179.51 1r44 h LEU 51 N 0.49 0.91 -0.68 1.67 5.85 -0.71 0.38 115.31 123.22 1r44 h LEU 51 Ca 0.10 -0.21 -0.09 0.00 0.84 0.00 0.00 57.88 58.52 1r44 h LEU 51 Cb 0.37 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 41.14 1r44 h LEU 51 CO 0.01 0.92 -0.01 0.11 -0.34 0.00 0.00 178.44 179.14 1r44 h LYS 52 N 0.90 1.01 -0.53 1.25 1.57 -1.05 -2.85 116.57 116.88 1r44 h LYS 52 Ca 0.18 -0.31 -0.06 0.00 -1.87 0.00 0.00 60.65 58.59 1r44 h LYS 52 Cb 0.41 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.60 1r44 h LYS 52 CO 0.01 1.00 0.11 0.00 -0.57 0.00 0.00 179.45 180.00 1r44 h ALA 53 N 1.05 0.70 -0.28 3.86 0.00 -0.46 -0.34 119.26 123.79 1r44 h ALA 53 Ca 0.17 -0.22 0.06 0.00 0.00 0.00 0.00 54.91 54.92 1r44 h ALA 53 Cb 0.55 -0.20 -0.06 0.00 0.00 0.00 0.00 17.79 18.07 1r44 h ALA 53 CO 0.03 0.41 -0.14 -0.22 0.00 0.00 0.00 179.25 179.32 1r44 h LYS 54 N 0.74 -0.10 -0.13 0.00 3.64 -0.18 0.49 116.57 121.04 1r44 h LYS 54 Ca 0.16 0.01 -0.19 0.00 -1.27 0.00 0.00 60.65 59.36 1r44 h LYS 54 Cb 0.36 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.20 1r44 h LYS 54 CO 0.00 -0.07 -0.71 1.49 -2.27 0.00 0.00 179.45 177.90 1r44 h GLU 55 N -0.11 0.59 -0.16 1.90 4.81 -1.49 0.10 114.58 120.22 1r44 h GLU 55 Ca 0.15 -0.46 -0.14 0.00 -0.13 0.00 0.00 59.36 58.79 1r44 h GLU 55 Cb 0.33 0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.79 1r44 h GLU 55 CO -0.35 1.08 -0.48 1.25 -0.73 0.00 0.00 179.01 179.78 1r44 h LEU 56 N 0.41 0.45 -1.01 1.64 5.85 -0.66 -2.68 115.31 119.31 1r44 h LEU 56 Ca -0.03 -0.22 -0.05 0.00 0.84 0.00 0.00 57.88 58.42 1r44 h LEU 56 Cb 1.30 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 42.18 1r44 h LEU 56 CO 0.13 0.86 0.14 0.00 -0.34 0.00 0.00 178.44 179.24 1r44 h ALA 57 N 1.15 1.20 -0.86 1.25 0.00 0.20 -3.13 119.26 119.06 1r44 h ALA 57 Ca 0.02 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.72 1r44 h ALA 57 Cb 0.97 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.49 1r44 h ALA 57 CO 0.08 0.55 0.53 0.00 0.00 0.00 0.00 179.25 180.41 1r44 h ALA 58 N 1.33 1.31 0.00 0.00 0.00 -0.46 -0.36 119.26 121.08 1r44 h ALA 58 Ca 0.18 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1r44 h ALA 58 Cb 0.29 -0.35 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1r44 h ALA 58 CO -0.00 0.60 0.00 0.25 0.00 0.00 0.00 179.25 180.10 1r44 n THR 59 N -4.37 0.95 -0.10 0.00 -2.24 -1.14 -0.08 114.28 107.30 1r44 n THR 59 Ca 0.09 0.60 0.05 0.00 -2.27 0.00 0.00 64.05 62.52 1r44 n THR 59 Cb 0.06 -1.58 0.13 0.00 -2.10 0.00 0.00 70.33 66.83 1r44 n THR 59 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1r44 n GLN 60 N -2.29 2.63 -2.68 -0.78 6.02 -0.70 -4.98 117.38 114.59 1r44 n GLN 60 Ca -0.00 -1.91 -0.08 0.00 -0.01 0.00 0.00 57.00 55.00 1r44 n GLN 60 Cb 0.09 -1.24 0.02 0.00 1.02 0.00 0.00 30.24 30.13 1r44 n GLN 60 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1r44 n GLY 61 N 0.43 0.33 3.21 1.08 0.00 0.88 -5.02 105.19 106.11 1r44 n GLY 61 Ca 0.10 -0.41 -0.22 0.00 0.00 0.00 0.00 46.02 45.49 1r44 n GLY 61 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1r44 s TYR 62 N -2.91 1.49 0.32 1.61 2.02 -0.23 -1.61 117.35 118.05 1r44 s TYR 62 Ca 0.15 -0.40 0.10 0.00 -0.37 0.00 0.00 57.07 56.54 1r44 s TYR 62 Cb -0.07 -0.85 -0.06 0.00 -0.40 0.00 0.00 41.96 40.59 1r44 s TYR 62 CO 0.19 0.10 -0.06 0.20 -1.57 0.00 0.00 175.55 174.41 1r44 s GLY 63 N -1.53 2.03 -0.10 0.71 0.00 0.01 -2.59 107.32 105.86 1r44 s GLY 63 Ca 0.03 -1.95 -0.03 0.00 0.00 0.00 0.00 44.72 42.76 1r44 s GLY 63 CO 0.02 -1.93 0.03 1.08 0.00 0.00 0.00 173.10 172.30 1r44 s LEU 64 N -3.65 3.75 -0.24 0.66 1.43 -1.26 -0.87 118.68 118.50 1r44 s LEU 64 Ca 0.33 0.20 -0.01 0.00 -1.03 0.00 0.00 54.13 53.62 1r44 s LEU 64 Cb -0.01 -1.88 0.03 0.00 0.03 0.00 0.00 46.19 44.36 1r44 s LEU 64 CO 0.18 0.36 -0.09 -0.22 0.23 0.00 0.00 176.35 176.82 1r44 s LEU 65 N -0.78 3.08 0.01 1.79 2.96 0.44 -2.08 118.68 124.10 1r44 s LEU 65 Ca 0.12 -0.91 -0.11 0.00 -0.22 0.00 0.00 54.13 53.01 1r44 s LEU 65 Cb -0.12 -1.63 -0.05 0.00 0.50 0.00 0.00 46.19 44.89 1r44 s LEU 65 CO 0.02 -0.12 0.36 -0.76 -1.32 0.00 0.00 176.35 174.54 1r44 s LEU 66 N 1.29 4.42 -0.02 -0.68 1.43 0.13 -0.79 118.68 124.47 1r44 s LEU 66 Ca -0.00 0.81 0.01 0.00 -1.03 0.00 0.00 54.13 53.92 1r44 s LEU 66 Cb -0.17 -2.65 -0.02 0.00 0.03 0.00 0.00 46.19 43.38 1r44 s LEU 66 CO -0.06 0.28 0.01 0.79 0.23 0.00 0.00 176.35 177.60 1r44 n TRP 67 N 1.48 0.00 -3.64 0.29 8.01 0.14 -1.27 117.44 122.46 1r44 n TRP 67 Ca -0.13 0.00 -0.08 0.00 -1.31 0.00 0.00 57.50 55.99 1r44 n TRP 67 Cb 0.53 -0.08 -0.07 0.00 -2.01 0.00 0.00 31.31 29.68 1r44 n TRP 67 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 177.69 177.02 1r44 s ASP 68 N -3.18 -0.47 0.00 -0.99 2.15 -1.19 -2.99 116.67 110.01 1r44 s ASP 68 Ca -0.01 0.86 0.00 0.00 0.43 0.00 0.00 52.55 53.83 1r44 s ASP 68 Cb 0.01 0.95 0.00 0.00 -0.30 0.00 0.00 42.92 43.58 1r44 s ASP 68 CO 0.07 -0.14 0.00 0.61 -0.17 0.00 0.00 175.17 175.53 1r44 n GLY 69 N 2.58 2.16 3.69 2.66 0.00 -1.26 0.62 105.19 115.65 1r44 n GLY 69 Ca -0.14 -0.13 -0.44 0.00 0.00 0.00 0.00 46.02 45.31 1r44 n GLY 69 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1r44 n TYR 70 N 0.00 2.46 -4.02 1.61 9.36 0.24 -4.75 117.16 122.06 1r44 n TYR 70 Ca 0.00 0.21 -0.29 0.00 3.32 0.00 0.00 57.90 61.15 1r44 n TYR 70 Cb 0.00 -2.58 -0.17 0.00 -0.63 0.00 0.00 39.34 35.96 1r44 n TYR 70 CO 0.00 0.00 0.00 0.50 0.22 0.00 0.00 176.86 177.58 1r44 s ARG 71 N 0.71 1.98 0.64 2.98 3.52 -0.94 -4.66 118.95 123.18 1r44 s ARG 71 Ca 0.75 -0.44 -0.18 0.00 -0.13 0.00 0.00 55.73 55.73 1r44 s ARG 71 Cb -0.61 -1.87 -0.02 0.00 -1.56 0.00 0.00 34.95 30.90 1r44 s ARG 71 CO 0.38 -0.23 1.25 -2.30 -0.81 0.00 0.00 175.30 173.60 1r44 n PRO 72 N 4.78 1.10 -0.29 5.12 -0.02 -1.26 -3.14 135.00 141.28 1r44 n PRO 72 Ca -0.15 0.43 0.05 0.00 -2.02 0.00 0.00 63.50 61.81 1r44 n PRO 72 Cb 0.50 -2.49 0.26 0.00 -0.02 0.00 0.00 33.50 31.76 1r44 n PRO 72 CO 0.00 0.00 0.00 0.87 1.98 0.00 0.00 175.50 178.35 1r44 h LYS 73 N 0.54 0.94 0.00 -0.52 1.57 -1.52 -0.98 116.57 116.59 1r44 h LYS 73 Ca -0.51 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 58.19 1r44 h LYS 73 Cb 1.34 -0.21 -0.00 0.00 0.08 0.00 0.00 32.23 33.44 1r44 h LYS 73 CO 0.53 0.62 -0.12 0.07 -0.57 0.00 0.00 179.45 179.98 1r44 h ARG 74 N 0.97 0.00 -0.56 3.15 0.11 -1.87 0.96 114.38 117.15 1r44 h ARG 74 Ca 0.40 0.00 -0.09 0.00 0.10 0.00 0.00 59.98 60.39 1r44 h ARG 74 Cb 0.28 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.34 1r44 h ARG 74 CO -0.16 0.12 0.01 0.00 0.10 0.00 0.00 179.97 180.03 1r44 h ALA 75 N 1.88 0.75 -0.66 0.08 0.00 -0.96 0.14 119.26 120.49 1r44 h ALA 75 Ca -0.00 -0.30 -0.07 0.00 0.00 0.00 0.00 54.91 54.54 1r44 h ALA 75 Cb 0.21 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 1r44 h ALA 75 CO 0.02 0.57 0.15 0.28 0.00 0.00 0.00 179.25 180.26 1r44 h VAL 76 N 0.86 1.26 -0.67 0.00 2.07 -0.73 -1.35 116.25 117.70 1r44 h VAL 76 Ca 0.16 -0.97 -0.07 0.00 0.82 0.00 0.00 66.70 66.63 1r44 h VAL 76 Cb 0.53 0.61 -0.03 0.00 -1.52 0.00 0.00 31.29 30.89 1r44 h VAL 76 CO 0.03 0.37 0.14 0.78 0.02 0.00 0.00 177.57 178.90 1r44 h ASN 77 N 1.00 1.04 -0.78 0.57 2.35 -0.56 -1.62 115.58 117.58 1r44 h ASN 77 Ca 0.21 -0.25 0.02 0.00 -0.55 0.00 0.00 56.30 55.73 1r44 h ASN 77 Cb 0.39 -0.27 -0.04 0.00 0.05 0.00 0.00 38.32 38.44 1r44 h ASN 77 CO 0.01 1.02 0.50 0.00 -1.65 0.00 0.00 177.43 177.31 1r44 h PHE 79 N 1.01 1.00 -0.48 0.00 0.05 -0.94 -0.28 116.94 117.30 1r44 h PHE 79 Ca 0.30 -0.06 -0.05 0.00 3.82 0.00 0.00 57.97 61.98 1r44 h PHE 79 Cb -0.06 -0.31 -0.02 0.00 2.00 0.00 0.00 35.95 37.57 1r44 h PHE 79 CO -0.02 0.75 0.10 0.52 -0.18 0.00 0.00 178.31 179.48 1r44 h MET 80 N 0.95 0.77 -0.89 1.51 2.86 -0.31 -0.67 114.93 119.15 1r44 h MET 80 Ca 0.23 -0.20 0.01 0.00 -2.06 0.00 0.00 59.70 57.69 1r44 h MET 80 Cb 0.15 -0.10 -0.04 0.00 0.06 0.00 0.00 31.60 31.67 1r44 h MET 80 CO -0.03 0.77 0.59 1.96 1.06 0.00 0.00 176.91 181.26 1r44 h GLN 81 N 0.65 1.17 -0.61 1.72 1.08 -0.24 -2.27 115.11 116.60 1r44 h GLN 81 Ca 0.15 -0.07 -0.08 0.00 -1.45 0.00 0.00 58.65 57.20 1r44 h GLN 81 Cb 0.35 -0.26 -0.02 0.00 -0.05 0.00 0.00 27.48 27.50 1r44 h GLN 81 CO 0.00 0.77 0.07 2.35 -0.95 0.00 0.00 178.83 181.08 1r44 h TRP 82 N 1.20 1.11 0.00 2.96 7.01 -0.74 -1.95 115.95 125.54 1r44 h TRP 82 Ca 0.33 -0.17 -0.01 0.00 2.11 0.00 0.00 58.89 61.15 1r44 h TRP 82 Cb -0.13 -0.30 -0.00 0.00 -2.10 0.00 0.00 29.16 26.62 1r44 h TRP 82 CO -0.01 0.96 -0.03 0.00 -2.79 0.00 0.00 178.44 176.57 1r44 h ALA 83 N 1.01 1.03 -0.01 2.65 0.00 -0.75 -1.97 119.26 121.23 1r44 h ALA 83 Ca 0.18 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1r44 h ALA 83 Cb 0.47 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.25 1r44 h ALA 83 CO 0.02 0.04 -0.27 0.00 0.00 0.00 0.00 179.25 179.04 1r44 n ALA 84 N -2.12 3.09 -1.86 0.00 0.00 -0.76 -4.68 120.51 114.19 1r44 n ALA 84 Ca -0.00 -0.37 -0.31 0.00 0.00 0.00 0.00 53.44 52.75 1r44 n ALA 84 Cb 0.26 -1.17 0.00 0.00 0.00 0.00 0.00 19.45 18.55 1r44 n ALA 84 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 1r44 s GLN 85 N -2.58 3.66 0.57 0.00 -1.52 -0.74 -5.04 119.66 114.01 1r44 s GLN 85 Ca 0.23 0.80 -0.21 0.00 -1.95 0.00 0.00 55.36 54.23 1r44 s GLN 85 Cb 0.19 -2.09 -0.04 0.00 -0.22 0.00 0.00 33.01 30.85 1r44 s GLN 85 CO 0.54 -0.52 1.31 -0.35 -0.25 0.00 0.00 175.29 176.02 1r44 n PRO 86 N -2.50 1.49 -2.34 2.91 -0.04 -1.26 -4.95 135.00 128.31 1r44 n PRO 86 Ca 0.06 0.56 -0.42 0.00 -0.04 0.00 0.00 63.50 63.66 1r44 n PRO 86 Cb 0.54 -2.53 -0.02 0.00 -0.04 0.00 0.00 33.50 31.45 1r44 n PRO 86 CO 0.00 0.00 0.00 -2.00 -0.04 0.00 0.00 175.50 173.46 1r44 s GLU 87 N -2.97 3.40 0.00 0.54 2.56 -1.26 -4.85 118.70 116.12 1r44 s GLU 87 Ca 0.74 0.73 0.27 0.00 0.00 0.00 0.00 54.97 56.71 1r44 s GLU 87 Cb -0.41 -4.09 0.93 0.00 2.00 0.00 0.00 34.13 32.56 1r44 s GLU 87 CO 0.47 -1.79 1.68 0.27 -0.56 0.00 0.00 175.26 175.32 1r44 n ASN 88 N 9.38 1.68 -0.65 -1.70 2.04 -1.26 -4.95 115.26 119.80 1r44 n ASN 88 Ca 0.15 -1.57 -0.07 0.00 -0.44 0.00 0.00 54.58 52.65 1r44 n ASN 88 Cb 0.49 -0.01 -0.03 0.00 -2.53 0.00 0.00 39.78 37.69 1r44 n ASN 88 CO 0.00 0.00 0.00 0.59 -0.44 0.00 0.00 177.26 177.41 1r44 n ASN 89 N 0.32 -4.48 -0.08 0.53 3.02 -1.26 -4.87 115.26 108.45 1r44 n ASN 89 Ca 0.18 0.18 -0.10 0.00 -0.03 0.00 0.00 54.58 54.81 1r44 n ASN 89 Cb 0.38 -3.29 -0.03 0.00 -0.61 0.00 0.00 39.78 36.23 1r44 n ASN 89 CO 0.00 0.00 0.00 0.25 -2.62 0.00 0.00 177.26 174.89 1r44 h LEU 90 N 0.00 0.33 -2.63 3.41 5.85 -1.98 -3.31 115.31 116.99 1r44 h LEU 90 Ca -0.15 -0.13 0.00 0.00 0.84 0.00 0.00 57.88 58.45 1r44 h LEU 90 Cb 0.90 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 41.84 1r44 h LEU 90 CO 0.22 0.37 0.00 0.35 -0.34 0.00 0.00 178.44 179.03 1r44 n THR 91 N -4.81 0.81 0.26 1.05 -2.24 -1.26 -4.82 114.28 103.27 1r44 n THR 91 Ca -0.03 -0.91 -0.16 0.00 -2.27 0.00 0.00 64.05 60.69 1r44 n THR 91 Cb 0.10 0.60 -0.08 0.00 -2.10 0.00 0.00 70.33 68.85 1r44 n THR 91 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 1r44 h LYS 92 N 0.18 -0.67 -1.00 -0.78 3.64 -1.90 -1.94 116.57 114.10 1r44 h LYS 92 Ca 0.00 0.05 0.23 0.00 -1.27 0.00 0.00 60.65 59.65 1r44 h LYS 92 Cb 0.43 0.15 -0.10 0.00 -0.41 0.00 0.00 32.23 32.30 1r44 h LYS 92 CO 0.00 -0.45 0.63 0.93 -2.27 0.00 0.00 179.45 178.29 1r44 h GLU 93 N -0.70 0.55 0.11 1.90 4.39 -1.86 0.15 114.58 119.13 1r44 h GLU 93 Ca -0.05 -0.03 -0.33 0.00 0.34 0.00 0.00 59.36 59.29 1r44 h GLU 93 Cb 0.58 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 29.09 1r44 h GLU 93 CO 0.04 0.36 -1.73 0.77 -1.16 0.00 0.00 179.01 177.29 1r44 h SER 94 N 0.56 0.37 0.00 1.42 0.02 -1.91 -3.39 113.55 110.62 1r44 h SER 94 Ca 0.58 -0.63 -0.11 0.00 -0.84 0.00 0.00 61.79 60.78 1r44 h SER 94 Cb 1.19 -0.12 -0.02 0.00 0.14 0.00 0.00 62.40 63.59 1r44 h SER 94 CO -0.34 1.55 -1.80 -1.22 -1.14 0.00 0.00 176.83 173.87 1r44 n TYR 95 N -3.41 0.00 -2.72 3.45 4.02 -0.73 -4.80 117.16 112.96 1r44 n TYR 95 Ca -0.22 0.00 -0.08 0.00 -0.01 0.00 0.00 57.90 57.59 1r44 n TYR 95 Cb 1.05 -0.50 0.09 0.00 -0.02 0.00 0.00 39.34 39.96 1r44 n TYR 95 CO 0.00 0.00 0.00 2.48 -1.01 0.00 0.00 176.86 178.33 1r44 n TYR 96 N -2.24 -2.61 -1.08 -0.72 0.18 0.41 -3.82 117.16 107.28 1r44 n TYR 96 Ca -0.12 -1.90 -0.30 0.00 1.88 0.00 0.00 57.90 57.46 1r44 n TYR 96 Cb 0.64 1.57 0.14 0.00 -0.38 0.00 0.00 39.34 41.31 1r44 n TYR 96 CO 0.00 0.00 0.00 -1.25 -2.08 0.00 0.00 176.86 173.53 1r44 s PRO 97 N 0.29 1.25 0.00 -3.48 0.04 -0.50 -3.73 135.00 128.87 1r44 s PRO 97 Ca 0.23 1.01 0.00 0.00 0.04 0.00 0.00 61.00 62.28 1r44 s PRO 97 Cb 0.28 -1.79 0.00 0.00 0.04 0.00 0.00 34.50 33.03 1r44 s PRO 97 CO -0.09 -2.30 0.00 0.09 0.04 0.00 0.00 177.00 174.74 1r44 n ASN 98 N -3.95 0.00 -4.32 6.66 3.02 -1.26 -4.90 115.26 110.51 1r44 n ASN 98 Ca 0.08 0.00 -0.19 0.00 -0.03 0.00 0.00 54.58 54.44 1r44 n ASN 98 Cb 0.54 -0.30 -0.11 0.00 -0.61 0.00 0.00 39.78 39.30 1r44 n ASN 98 CO 0.00 0.00 0.00 0.27 -2.62 0.00 0.00 177.26 174.91 1r44 s ILE 99 N -1.43 1.67 0.19 2.41 -4.36 -1.24 -5.14 121.20 113.30 1r44 s ILE 99 Ca 0.00 -2.03 0.05 0.00 -0.26 0.00 0.00 60.65 58.41 1r44 s ILE 99 Cb 0.00 -1.88 -0.04 0.00 1.25 0.00 0.00 42.46 41.79 1r44 s ILE 99 CO 0.00 -0.48 0.22 -1.81 0.24 0.00 0.00 174.94 173.11 1r44 s ASP 100 N -2.96 5.84 0.64 4.36 -0.00 -1.26 -4.93 116.67 118.36 1r44 s ASP 100 Ca 0.18 -0.06 0.36 0.00 -0.00 0.00 0.00 52.55 53.04 1r44 s ASP 100 Cb -0.03 -1.61 2.03 0.00 -0.00 0.00 0.00 42.92 43.31 1r44 s ASP 100 CO 0.06 0.02 2.20 -0.09 -0.00 0.00 0.00 175.17 177.35 1r44 h ARG 101 N 1.93 0.00 -0.17 8.23 2.43 -1.92 0.40 114.38 125.29 1r44 h ARG 101 Ca -0.49 0.00 -0.07 0.00 -0.81 0.00 0.00 59.98 58.61 1r44 h ARG 101 Cb 1.21 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.75 1r44 h ARG 101 CO 0.63 0.00 -0.21 1.79 -1.51 0.00 0.00 179.97 180.67 1r44 h THR 102 N 0.00 1.23 0.00 0.20 1.35 -1.94 -2.90 112.91 110.85 1r44 h THR 102 Ca 0.02 -1.06 -0.08 0.00 -0.55 0.00 0.00 66.41 64.74 1r44 h THR 102 Cb 0.26 1.34 -0.01 0.00 -1.73 0.00 0.00 68.15 68.01 1r44 h THR 102 CO -0.00 0.33 -0.39 -0.33 -0.25 0.00 0.00 175.52 174.87 1r44 h GLU 103 N 0.27 0.00 -0.66 4.72 5.08 -1.30 -3.40 114.58 119.29 1r44 h GLU 103 Ca 0.05 0.00 0.11 0.00 -1.00 0.00 0.00 59.36 58.52 1r44 h GLU 103 Cb 0.53 0.00 -0.12 0.00 0.50 0.00 0.00 28.75 29.66 1r44 h GLU 103 CO 0.04 0.39 -0.36 0.52 -1.00 0.00 0.00 179.01 178.60 1r44 h MET 104 N 0.00 -0.14 0.00 2.33 2.86 -1.50 0.40 114.93 118.88 1r44 h MET 104 Ca -0.00 0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 1r44 h MET 104 Cb 0.96 0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.65 1r44 h MET 104 CO 0.05 -0.09 0.00 0.82 1.06 0.00 0.00 176.91 178.75 1r44 h ILE 105 N -0.14 0.00 0.21 -1.22 2.04 -1.77 -1.53 117.51 115.09 1r44 h ILE 105 Ca 0.24 -0.78 -0.32 0.00 1.00 0.00 0.00 64.86 65.00 1r44 h ILE 105 Cb 0.56 1.76 0.02 0.00 -0.74 0.00 0.00 36.82 38.43 1r44 h ILE 105 CO -0.74 0.00 -1.48 0.28 0.00 0.00 0.00 178.15 176.22 1r44 h SER 106 N 0.00 0.70 -0.09 1.72 0.02 -1.54 -3.29 113.55 111.07 1r44 h SER 106 Ca 0.00 -0.79 0.00 0.00 -0.84 0.00 0.00 61.79 60.16 1r44 h SER 106 Cb 0.83 -0.23 0.00 0.00 0.14 0.00 0.00 62.40 63.15 1r44 h SER 106 CO 0.00 1.63 0.00 0.29 -1.14 0.00 0.00 176.83 177.61 1r44 n LYS 107 N -3.64 1.56 -1.09 3.45 5.02 0.13 -4.96 118.16 118.62 1r44 n LYS 107 Ca -0.16 -0.83 -0.03 0.00 -2.02 0.00 0.00 58.31 55.27 1r44 n LYS 107 Cb 1.08 -1.41 -0.01 0.00 -0.02 0.00 0.00 35.03 34.67 1r44 n LYS 107 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1r44 n GLY 108 N 1.08 0.62 0.18 0.72 0.00 -1.10 -4.92 105.19 101.78 1r44 n GLY 108 Ca 0.17 -0.45 -0.20 0.00 0.00 0.00 0.00 46.02 45.54 1r44 n GLY 108 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 1r44 h TYR 109 N 0.00 0.95 -3.32 1.61 0.99 -1.60 -3.41 116.97 112.19 1r44 h TYR 109 Ca -0.06 -0.51 -0.68 0.00 2.00 0.00 0.00 58.73 59.47 1r44 h TYR 109 Cb 0.32 -0.11 -0.33 0.00 1.00 0.00 0.00 36.73 37.61 1r44 h TYR 109 CO 0.16 1.35 -0.88 0.08 -0.00 0.00 0.00 178.16 178.87 1r44 s VAL 110 N -3.31 2.06 0.21 -2.88 1.01 -1.08 -5.04 120.40 111.38 1r44 s VAL 110 Ca -0.11 -1.01 0.04 0.00 0.00 0.00 0.00 61.98 60.90 1r44 s VAL 110 Cb 0.06 -1.79 -0.05 0.00 0.00 0.00 0.00 36.38 34.60 1r44 s VAL 110 CO 0.90 0.56 -0.04 0.00 0.00 0.00 0.00 175.10 176.52 1r44 s ALA 111 N 0.40 1.76 -0.49 5.51 0.00 -1.26 -4.01 121.76 123.67 1r44 s ALA 111 Ca -0.17 -1.70 0.24 0.00 0.00 0.00 0.00 51.96 50.33 1r44 s ALA 111 Cb -0.18 0.34 0.52 0.00 0.00 0.00 0.00 23.12 23.80 1r44 s ALA 111 CO 0.08 -0.19 1.67 0.77 0.00 0.00 0.00 175.76 178.09 1r44 h SER 112 N 2.54 0.00 -3.50 0.00 0.02 -1.97 -3.44 113.55 107.20 1r44 h SER 112 Ca -0.38 0.00 -0.26 0.00 -0.84 0.00 0.00 61.79 60.31 1r44 h SER 112 Cb 1.21 0.00 -0.32 0.00 0.14 0.00 0.00 62.40 63.44 1r44 h SER 112 CO 0.64 0.00 -0.65 -0.75 -1.14 0.00 0.00 176.83 174.94 1r44 s LYS 113 N -3.21 0.05 -0.03 3.45 2.20 -1.26 -4.90 119.74 116.04 1r44 s LYS 113 Ca 0.08 0.28 0.06 0.00 -0.36 0.00 0.00 55.97 56.02 1r44 s LYS 113 Cb 0.07 -0.17 -0.01 0.00 -1.51 0.00 0.00 37.83 36.21 1r44 s LYS 113 CO 0.64 -0.15 -0.20 0.45 -0.36 0.00 0.00 175.35 175.73 1r44 s SER 114 N 0.99 2.46 0.64 1.43 0.15 -1.26 -5.00 113.70 113.12 1r44 s SER 114 Ca -0.08 -0.39 0.36 0.00 0.70 0.00 0.00 55.95 56.54 1r44 s SER 114 Cb -0.11 -0.47 2.04 0.00 -1.71 0.00 0.00 66.02 65.77 1r44 s SER 114 CO -0.04 0.22 2.21 0.77 1.20 0.00 0.00 173.24 177.60 1r44 h SER 115 N 5.90 0.00 -0.41 5.45 4.64 -2.00 -2.05 113.55 125.08 1r44 h SER 115 Ca -0.36 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 60.91 1r44 h SER 115 Cb 1.16 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.22 1r44 h SER 115 CO 0.48 0.00 0.07 0.45 -0.87 0.00 0.00 176.83 176.96 1r44 h HIS 116 N 0.00 0.79 0.00 4.77 3.86 -1.89 -2.39 115.15 120.29 1r44 h HIS 116 Ca 0.02 -0.08 0.00 0.00 -1.16 0.00 0.00 60.37 59.15 1r44 h HIS 116 Cb 0.23 -0.23 0.00 0.00 1.06 0.00 0.00 27.41 28.48 1r44 h HIS 116 CO 0.00 0.69 0.00 0.77 0.86 0.00 0.00 177.93 180.25 1r44 h SER 117 N 0.73 0.00 0.64 2.45 0.02 -1.31 -1.48 113.55 114.60 1r44 h SER 117 Ca 0.16 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.11 1r44 h SER 117 Cb 0.34 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.88 1r44 h SER 117 CO 0.01 0.00 -0.21 0.54 -1.14 0.00 0.00 176.83 176.03 1r44 n ARG 118 N -2.34 0.20 -0.35 3.45 1.74 -0.90 -0.58 116.66 117.88 1r44 n ARG 118 Ca 0.00 -0.07 0.00 0.00 -0.77 0.00 0.00 57.85 57.01 1r44 n ARG 118 Cb 0.14 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.08 1r44 n ARG 118 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1r44 n GLY 119 N 1.44 0.96 0.05 -0.13 0.00 -0.60 -4.62 105.19 102.28 1r44 n GLY 119 Ca 0.09 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.17 1r44 n GLY 119 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1r44 n SER 120 N 0.00 2.22 -4.72 1.61 7.64 -1.26 -0.51 113.62 118.60 1r44 n SER 120 Ca 0.00 -2.72 -0.33 0.00 1.01 0.00 0.00 58.87 56.83 1r44 n SER 120 Cb 0.00 -0.29 -0.08 0.00 -1.01 0.00 0.00 64.21 62.83 1r44 n SER 120 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1r44 s ALA 121 N -2.24 3.40 0.01 -0.43 0.00 -1.26 -1.04 121.76 120.20 1r44 s ALA 121 Ca 0.21 -0.90 0.01 0.00 0.00 0.00 0.00 51.96 51.28 1r44 s ALA 121 Cb 0.19 -1.45 -0.01 0.00 0.00 0.00 0.00 23.12 21.85 1r44 s ALA 121 CO 0.02 0.66 -0.03 -1.50 0.00 0.00 0.00 175.76 174.90 1r44 s ILE 122 N -1.11 0.22 -0.18 0.00 1.10 0.42 -4.17 121.20 117.48 1r44 s ILE 122 Ca 0.20 -0.39 -0.04 0.00 -0.51 0.00 0.00 60.65 59.91 1r44 s ILE 122 Cb -0.12 -0.24 -0.02 0.00 0.15 0.00 0.00 42.46 42.23 1r44 s ILE 122 CO 0.11 -0.11 -0.02 -1.81 -2.11 0.00 0.00 174.94 170.99 1r44 s ASP 123 N -0.53 4.75 0.20 4.50 1.01 0.20 -1.67 116.67 125.14 1r44 s ASP 123 Ca -0.04 -0.19 -0.22 0.00 0.71 0.00 0.00 52.55 52.82 1r44 s ASP 123 Cb -0.04 -1.79 0.05 0.00 1.01 0.00 0.00 42.92 42.15 1r44 s ASP 123 CO -0.00 0.11 0.62 -1.48 0.21 0.00 0.00 175.17 174.62 1r44 s LEU 124 N 0.74 -0.38 0.00 1.23 2.34 -0.98 0.28 118.68 121.91 1r44 s LEU 124 Ca -0.01 -0.23 0.01 0.00 0.06 0.00 0.00 54.13 53.96 1r44 s LEU 124 Cb -0.14 2.56 -0.00 0.00 -0.56 0.00 0.00 46.19 48.04 1r44 s LEU 124 CO 0.02 -1.08 0.04 0.41 -1.06 0.00 0.00 176.35 174.68 1r44 n THR 125 N -0.39 0.00 -4.39 5.48 -1.04 0.03 -4.62 114.28 109.36 1r44 n THR 125 Ca -0.13 -1.03 -0.31 0.00 -2.04 0.00 0.00 64.05 60.54 1r44 n THR 125 Cb 0.63 0.32 -0.10 0.00 -1.82 0.00 0.00 70.33 69.36 1r44 n THR 125 CO 0.00 0.00 0.00 -0.76 -0.64 0.00 0.00 175.07 173.67 1r44 s LEU 126 N 0.00 3.06 0.25 -4.42 1.43 -1.26 -0.42 118.68 117.33 1r44 s LEU 126 Ca 0.06 -0.27 0.09 0.00 -1.03 0.00 0.00 54.13 52.98 1r44 s LEU 126 Cb 0.00 -1.81 -0.05 0.00 0.03 0.00 0.00 46.19 44.37 1r44 s LEU 126 CO 0.04 0.24 -0.15 -0.72 0.23 0.00 0.00 176.35 175.99 1r44 s TYR 127 N -1.08 1.99 0.06 0.29 -0.85 -0.05 -2.02 117.35 115.69 1r44 s TYR 127 Ca 0.19 -0.50 -0.30 0.00 -0.52 0.00 0.00 57.07 55.93 1r44 s TYR 127 Cb -0.11 -0.94 -0.05 0.00 0.38 0.00 0.00 41.96 41.24 1r44 s TYR 127 CO 0.10 0.49 1.13 1.03 -1.52 0.00 0.00 175.55 176.78 1r44 s ARG 128 N -3.61 4.49 0.12 -3.49 1.81 0.14 -0.81 118.95 117.61 1r44 s ARG 128 Ca 0.27 1.66 -0.11 0.00 -1.72 0.00 0.00 55.73 55.84 1r44 s ARG 128 Cb -0.01 -3.37 -0.10 0.00 -0.45 0.00 0.00 34.95 31.01 1r44 s ARG 128 CO 0.11 -0.16 1.35 1.25 -0.68 0.00 0.00 175.30 177.17 1r44 h LEU 129 N 6.63 0.88 -0.08 2.53 5.85 -1.60 -0.01 115.31 129.50 1r44 h LEU 129 Ca -0.42 -0.55 -0.02 0.00 0.84 0.00 0.00 57.88 57.73 1r44 h LEU 129 Cb 1.22 -0.26 -0.00 0.00 0.37 0.00 0.00 40.66 41.98 1r44 h LEU 129 CO 0.79 1.34 -0.02 -2.24 -0.34 0.00 0.00 178.44 177.97 1r44 h ASP 130 N 0.53 0.15 0.84 1.25 -0.00 -1.92 -3.32 116.42 113.94 1r44 h ASP 130 Ca -0.04 -0.37 -0.17 0.00 -0.00 0.00 0.00 57.03 56.45 1r44 h ASP 130 Cb 1.34 -0.04 -0.03 0.00 -0.00 0.00 0.00 39.33 40.60 1r44 h ASP 130 CO 0.15 0.48 -1.26 0.74 -0.00 0.00 0.00 179.24 179.35 1r44 h THR 131 N -0.18 0.68 0.00 1.15 2.02 -1.95 -3.47 112.91 111.15 1r44 h THR 131 Ca 0.02 -2.21 0.00 0.00 0.77 0.00 0.00 66.41 64.99 1r44 h THR 131 Cb 0.42 2.20 0.00 0.00 -1.74 0.00 0.00 68.15 69.02 1r44 h THR 131 CO 0.01 0.39 0.00 0.61 0.37 0.00 0.00 175.52 176.89 1r44 n GLY 132 N 1.38 1.36 3.87 2.16 0.00 -0.02 -5.01 105.19 108.94 1r44 n GLY 132 Ca -0.08 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.64 1r44 n GLY 132 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1r44 s GLU 133 N -0.13 3.75 0.27 1.61 2.02 -1.25 -4.69 118.70 120.28 1r44 s GLU 133 Ca 0.00 0.55 -0.30 0.00 0.02 0.00 0.00 54.97 55.24 1r44 s GLU 133 Cb 0.00 -2.30 -0.10 0.00 0.10 0.00 0.00 34.13 31.83 1r44 s GLU 133 CO 0.00 -0.18 1.38 -0.51 0.02 0.00 0.00 175.26 175.97 1r44 s LEU 134 N -4.22 4.40 -0.13 1.80 1.43 -1.26 0.28 118.68 120.98 1r44 s LEU 134 Ca 0.52 2.63 -0.29 0.00 -1.03 0.00 0.00 54.13 55.96 1r44 s LEU 134 Cb -0.10 -3.63 -0.02 0.00 0.03 0.00 0.00 46.19 42.47 1r44 s LEU 134 CO 0.37 -0.63 1.26 -0.69 0.23 0.00 0.00 176.35 176.88 1r44 s VAL 135 N -0.32 4.25 0.03 -1.59 1.01 -0.86 -4.78 120.40 118.14 1r44 s VAL 135 Ca 0.56 1.53 -0.30 0.00 0.00 0.00 0.00 61.98 63.77 1r44 s VAL 135 Cb -0.40 -3.99 -0.07 0.00 0.00 0.00 0.00 36.38 31.92 1r44 s VAL 135 CO 0.45 -0.10 1.58 -2.16 0.00 0.00 0.00 175.10 174.88 1r44 s PRO 136 N 3.14 4.22 0.00 2.72 0.04 -1.26 -4.81 135.00 139.04 1r44 s PRO 136 Ca 0.55 2.21 0.07 0.00 0.04 0.00 0.00 61.00 63.88 1r44 s PRO 136 Cb -0.23 -3.64 0.01 0.00 0.04 0.00 0.00 34.50 30.69 1r44 s PRO 136 CO 0.17 -0.70 0.59 -1.33 0.04 0.00 0.00 177.00 175.76 1r44 n MET 137 N 5.72 1.69 0.00 4.56 2.81 -1.26 -4.28 117.12 126.36 1r44 n MET 137 Ca 0.15 -0.63 0.00 0.00 -1.81 0.00 0.00 57.70 55.41 1r44 n MET 137 Cb 0.42 -1.04 0.00 0.00 -0.71 0.00 0.00 33.22 31.89 1r44 n MET 137 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1r44 n GLY 138 N 0.69 2.93 3.12 3.03 0.00 -1.26 -4.78 105.19 108.92 1r44 n GLY 138 Ca 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.97 1r44 n GLY 138 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1r44 s SER 139 N 0.12 0.29 0.57 1.61 1.04 -1.26 -5.03 113.70 111.04 1r44 s SER 139 Ca 0.00 -0.74 -0.08 0.00 0.48 0.00 0.00 55.95 55.60 1r44 s SER 139 Cb 0.00 0.24 -0.03 0.00 0.10 0.00 0.00 66.02 66.33 1r44 s SER 139 CO 0.00 -0.59 0.94 -0.60 0.98 0.00 0.00 173.24 173.96 1r44 s ARG 140 N -3.38 3.45 0.26 4.02 3.52 -1.26 -4.98 118.95 120.58 1r44 s ARG 140 Ca 0.02 0.46 -0.31 0.00 -0.13 0.00 0.00 55.73 55.77 1r44 s ARG 140 Cb 0.04 -2.20 -0.13 0.00 -1.56 0.00 0.00 34.95 31.10 1r44 s ARG 140 CO -0.08 -0.49 1.40 0.34 -0.81 0.00 0.00 175.30 175.66 1r44 n PHE 141 N -2.58 2.24 -2.40 5.12 7.35 -1.26 -1.61 117.46 124.33 1r44 n PHE 141 Ca 0.04 0.44 -0.21 0.00 -0.76 0.00 0.00 57.45 56.96 1r44 n PHE 141 Cb 0.55 -2.46 -0.01 0.00 0.35 0.00 0.00 39.48 37.91 1r44 n PHE 141 CO 0.00 0.00 0.00 -0.25 -0.76 0.00 0.00 176.76 175.75 1r44 n ASP 142 N 1.92 -5.86 0.23 -2.13 8.00 -1.26 -4.94 116.55 112.51 1r44 n ASP 142 Ca 0.10 -0.02 0.09 0.00 0.71 0.00 0.00 54.79 55.67 1r44 n ASP 142 Cb 0.33 -4.87 0.56 0.00 -0.02 0.00 0.00 41.12 37.11 1r44 n ASP 142 CO 0.00 0.00 0.00 0.15 -0.39 0.00 0.00 177.20 176.96 1r44 h PHE 143 N -0.01 0.00 -5.28 1.24 3.57 -1.51 -3.44 116.94 111.50 1r44 h PHE 143 Ca -0.49 0.00 -0.30 0.00 3.53 0.00 0.00 57.97 60.71 1r44 h PHE 143 Cb 1.36 0.00 0.15 0.00 2.79 0.00 0.00 35.95 40.25 1r44 h PHE 143 CO 0.55 0.22 -0.69 -1.33 -2.23 0.00 0.00 178.31 174.83 1r44 n MET 144 N -3.77 -5.99 -3.63 1.11 2.81 -1.25 -4.09 117.12 102.31 1r44 n MET 144 Ca -0.02 0.76 -0.10 0.00 -1.81 0.00 0.00 57.70 56.53 1r44 n MET 144 Cb 0.32 -5.53 -0.04 0.00 -0.71 0.00 0.00 33.22 27.27 1r44 n MET 144 CO 0.00 0.00 0.00 0.34 1.51 0.00 0.00 175.97 177.82 1r44 s ASP 145 N -4.20 -0.33 0.36 7.83 2.15 -1.26 -4.68 116.67 116.53 1r44 s ASP 145 Ca 0.01 -0.31 0.26 0.00 0.43 0.00 0.00 52.55 52.95 1r44 s ASP 145 Cb -0.01 0.55 1.24 0.00 -0.30 0.00 0.00 42.92 44.40 1r44 s ASP 145 CO 0.66 -0.97 1.79 -0.33 -0.17 0.00 0.00 175.17 176.15 1r44 h GLU 146 N 2.20 0.00 0.00 4.34 5.08 -1.93 -0.72 114.58 123.54 1r44 h GLU 146 Ca -0.32 0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 57.99 1r44 h GLU 146 Cb 1.27 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.51 1r44 h GLU 146 CO 0.40 0.00 -0.25 -0.09 -1.00 0.00 0.00 179.01 178.07 1r44 h ARG 147 N 0.00 0.00 0.00 2.33 9.65 -1.95 -2.70 114.38 121.71 1r44 h ARG 147 Ca 0.00 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.88 1r44 h ARG 147 Cb 0.23 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.81 1r44 h ARG 147 CO 0.00 0.25 0.00 0.43 2.80 0.00 0.00 179.97 183.45 1r44 n SER 148 N -4.24 0.32 -4.75 -3.80 7.64 -0.28 -4.77 113.62 103.75 1r44 n SER 148 Ca -0.02 0.53 -0.38 0.00 1.01 0.00 0.00 58.87 60.01 1r44 n SER 148 Cb 0.31 -0.62 0.04 0.00 -1.01 0.00 0.00 64.21 62.93 1r44 n SER 148 CO 0.00 0.00 0.00 -1.00 -3.01 0.00 0.00 175.04 171.03 1r44 s HIS 149 N -3.05 2.28 0.21 1.43 3.76 -1.02 -1.45 115.29 117.45 1r44 s HIS 149 Ca 0.12 1.41 -0.09 0.00 -0.15 0.00 0.00 55.06 56.35 1r44 s HIS 149 Cb 0.16 -3.74 0.17 0.00 1.11 0.00 0.00 32.58 30.28 1r44 s HIS 149 CO 0.54 -2.80 1.86 0.45 -0.85 0.00 0.00 174.74 173.95 1r44 h HIS 150 N 1.26 1.05 -0.04 1.40 3.86 -0.66 -2.79 115.15 119.23 1r44 h HIS 150 Ca -0.51 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.70 1r44 h HIS 150 Cb 1.31 -0.35 0.00 0.00 1.06 0.00 0.00 27.41 29.43 1r44 h HIS 150 CO 0.45 0.69 0.00 0.00 0.86 0.00 0.00 177.93 179.94 1r44 n ALA 151 N -2.34 2.60 -1.70 2.45 0.00 -1.26 -4.94 120.51 115.32 1r44 n ALA 151 Ca 0.08 -0.28 -0.40 0.00 0.00 0.00 0.00 53.44 52.83 1r44 n ALA 151 Cb 0.05 -1.29 0.02 0.00 0.00 0.00 0.00 19.45 18.23 1r44 n ALA 151 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1r44 n ALA 152 N -0.43 1.19 -2.83 0.00 0.00 -1.05 -5.04 120.51 112.35 1r44 n ALA 152 Ca 0.18 0.23 -0.22 0.00 0.00 0.00 0.00 53.44 53.62 1r44 n ALA 152 Cb 0.18 -2.26 -0.04 0.00 0.00 0.00 0.00 19.45 17.33 1r44 n ALA 152 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1r44 s ASN 153 N -0.64 5.59 0.00 0.00 4.22 -1.26 -4.53 114.94 118.32 1r44 s ASN 153 Ca 0.63 -0.21 0.00 0.00 -2.14 0.00 0.00 52.86 51.15 1r44 s ASN 153 Cb -0.49 -1.45 0.00 0.00 1.28 0.00 0.00 41.25 40.59 1r44 s ASN 153 CO 0.56 -0.03 0.00 0.61 -2.04 0.00 0.00 177.10 176.21 1r44 n GLY 154 N -1.08 0.81 3.21 0.45 0.00 -1.26 -4.85 105.19 102.47 1r44 n GLY 154 Ca -0.08 -0.20 -0.27 0.00 0.00 0.00 0.00 46.02 45.48 1r44 n GLY 154 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1r44 s ILE 155 N -2.00 1.60 1.22 -0.61 1.09 -1.26 -5.10 121.20 116.15 1r44 s ILE 155 Ca 0.00 -0.87 -0.18 0.00 -1.10 0.00 0.00 60.65 58.50 1r44 s ILE 155 Cb 0.00 -1.33 0.29 0.00 -1.06 0.00 0.00 42.46 40.36 1r44 s ILE 155 CO 0.00 0.45 1.05 -0.94 -0.10 0.00 0.00 174.94 175.39 1r44 s SER 156 N -0.49 0.67 0.27 3.58 1.04 -1.26 -4.73 113.70 112.78 1r44 s SER 156 Ca 0.08 0.92 0.03 0.00 0.48 0.00 0.00 55.95 57.46 1r44 s SER 156 Cb -0.08 -1.37 0.36 0.00 0.10 0.00 0.00 66.02 65.03 1r44 s SER 156 CO -0.01 -4.31 1.66 0.00 0.98 0.00 0.00 173.24 171.56 1r44 h ASN 158 N 0.31 -0.00 -0.33 0.00 2.35 -1.96 -0.16 115.58 115.80 1r44 h ASN 158 Ca 0.03 -0.56 0.06 0.00 -0.55 0.00 0.00 56.30 55.28 1r44 h ASN 158 Cb 0.85 0.00 -0.05 0.00 0.05 0.00 0.00 38.32 39.17 1r44 h ASN 158 CO 0.07 0.56 0.01 -0.33 -1.65 0.00 0.00 177.43 176.09 1r44 h GLU 159 N -0.56 0.11 -0.82 0.81 5.08 -1.73 0.47 114.58 117.94 1r44 h GLU 159 Ca -0.00 -0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 1r44 h GLU 159 Cb 0.56 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.74 1r44 h GLU 159 CO 0.00 0.07 0.49 0.00 -1.00 0.00 0.00 179.01 178.57 1r44 h ALA 160 N 1.27 1.05 -0.85 3.43 0.00 -1.14 -1.50 119.26 121.52 1r44 h ALA 160 Ca 0.16 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.94 1r44 h ALA 160 Cb 0.20 -0.33 -0.04 0.00 0.00 0.00 0.00 17.79 17.62 1r44 h ALA 160 CO -0.25 0.52 0.42 0.37 0.00 0.00 0.00 179.25 180.31 1r44 h GLN 161 N 1.13 1.21 -0.41 0.00 4.15 -0.24 -2.12 115.11 118.83 1r44 h GLN 161 Ca 0.29 -0.17 -0.10 0.00 0.77 0.00 0.00 58.65 59.45 1r44 h GLN 161 Cb -0.03 -0.22 -0.02 0.00 0.21 0.00 0.00 27.48 27.42 1r44 h GLN 161 CO -0.05 0.91 -0.14 -0.91 -1.93 0.00 0.00 178.83 176.72 1r44 h ASN 162 N 1.20 0.75 -0.23 -0.69 2.35 0.52 -0.25 115.58 119.23 1r44 h ASN 162 Ca 0.29 -0.23 -0.10 0.00 -0.55 0.00 0.00 56.30 55.72 1r44 h ASN 162 Cb 0.09 -0.20 -0.02 0.00 0.05 0.00 0.00 38.32 38.24 1r44 h ASN 162 CO -0.04 0.90 -0.17 0.03 -1.65 0.00 0.00 177.43 176.49 1r44 h ARG 163 N 0.68 0.67 -0.33 0.81 3.08 -1.05 -1.67 114.38 116.57 1r44 h ARG 163 Ca 0.11 -0.24 -0.09 0.00 0.07 0.00 0.00 59.98 59.84 1r44 h ARG 163 Cb 0.61 -0.05 -0.02 0.00 0.08 0.00 0.00 29.97 30.60 1r44 h ARG 163 CO 0.04 0.81 -0.16 0.00 -1.07 0.00 0.00 179.97 179.59 1r44 h ARG 164 N 0.60 0.58 -0.23 0.04 3.08 -0.70 -0.83 114.38 116.92 1r44 h ARG 164 Ca 0.09 -0.19 -0.19 0.00 0.07 0.00 0.00 59.98 59.77 1r44 h ARG 164 Cb 0.63 -0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.63 1r44 h ARG 164 CO 0.04 0.72 -0.59 0.00 -1.07 0.00 0.00 179.97 179.07 1r44 h ARG 165 N 0.53 0.77 0.08 0.04 3.08 -0.57 -0.59 114.38 117.71 1r44 h ARG 165 Ca 0.09 -0.51 -0.00 0.00 0.07 0.00 0.00 59.98 59.62 1r44 h ARG 165 Cb 0.57 0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.69 1r44 h ARG 165 CO 0.04 1.14 -0.04 1.25 -1.07 0.00 0.00 179.97 181.28 1r44 h LEU 166 N 0.58 -0.10 -0.67 3.04 6.46 -1.15 -1.51 115.31 121.95 1r44 h LEU 166 Ca 0.00 -0.18 0.10 0.00 -0.12 0.00 0.00 57.88 57.68 1r44 h LEU 166 Cb 1.19 0.02 -0.08 0.00 -0.73 0.00 0.00 40.66 41.07 1r44 h LEU 166 CO 0.12 0.13 0.29 -0.09 -0.62 0.00 0.00 178.44 178.27 1r44 h ARG 167 N -0.32 0.47 -0.52 1.25 2.43 -1.11 -1.38 114.38 115.21 1r44 h ARG 167 Ca -0.01 -0.03 -0.05 0.00 -0.81 0.00 0.00 59.98 59.08 1r44 h ARG 167 Cb 0.27 -0.11 -0.02 0.00 -0.42 0.00 0.00 29.97 29.69 1r44 h ARG 167 CO 0.02 0.31 0.13 1.03 -1.51 0.00 0.00 179.97 179.95 1r44 h SER 168 N 0.49 0.78 -0.96 -3.80 0.87 -1.00 0.16 113.55 110.08 1r44 h SER 168 Ca 0.34 -0.23 0.03 0.00 -1.23 0.00 0.00 61.79 60.71 1r44 h SER 168 Cb 0.42 -0.20 -0.05 0.00 -0.44 0.00 0.00 62.40 62.12 1r44 h SER 168 CO -0.31 0.80 0.63 0.40 -0.53 0.00 0.00 176.83 177.82 1r44 h ILE 169 N 0.71 1.18 -0.01 2.23 2.04 -0.72 -0.02 117.51 122.93 1r44 h ILE 169 Ca 0.16 -0.42 -0.13 0.00 1.00 0.00 0.00 64.86 65.47 1r44 h ILE 169 Cb 0.32 -0.16 0.01 0.00 -0.74 0.00 0.00 36.82 36.26 1r44 h ILE 169 CO 0.00 0.22 -0.49 0.24 0.00 0.00 0.00 178.15 178.12 1r44 h MET 170 N 1.23 0.35 -0.77 2.37 2.86 -0.98 -3.01 114.93 116.98 1r44 h MET 170 Ca 0.38 -0.36 -0.04 0.00 -2.06 0.00 0.00 59.70 57.61 1r44 h MET 170 Cb -0.02 0.10 -0.03 0.00 0.06 0.00 0.00 31.60 31.70 1r44 h MET 170 CO -0.11 1.04 0.31 0.93 1.06 0.00 0.00 176.91 180.15 1r44 h GLU 171 N -0.20 1.15 0.00 1.72 5.08 -0.60 -0.75 114.58 120.98 1r44 h GLU 171 Ca -0.06 -0.20 0.00 0.00 -1.00 0.00 0.00 59.36 58.10 1r44 h GLU 171 Cb 1.21 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 30.27 1r44 h GLU 171 CO 0.10 0.93 0.00 0.09 -1.00 0.00 0.00 179.01 179.13 1r44 n ASN 172 N -4.28 0.00 -0.10 1.42 3.02 -0.03 -3.24 115.26 112.05 1r44 n ASN 172 Ca 0.07 -0.46 0.06 0.00 -0.03 0.00 0.00 54.58 54.22 1r44 n ASN 172 Cb 0.18 -0.03 0.08 0.00 -0.61 0.00 0.00 39.78 39.41 1r44 n ASN 172 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1r44 n SER 173 N -1.03 1.89 0.00 6.41 7.64 -0.50 -4.97 113.62 123.06 1r44 n SER 173 Ca 0.12 -2.59 0.00 0.00 1.01 0.00 0.00 58.87 57.41 1r44 n SER 173 Cb 0.06 -0.27 0.00 0.00 -1.01 0.00 0.00 64.21 62.99 1r44 n SER 173 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1r44 n GLY 174 N -0.97 0.86 3.73 0.23 0.00 -1.12 -4.76 105.19 103.16 1r44 n GLY 174 Ca 0.09 -0.20 -0.22 0.00 0.00 0.00 0.00 46.02 45.69 1r44 n GLY 174 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1r44 s PHE 175 N -2.00 2.87 -0.11 1.61 0.40 -0.41 -0.29 117.98 120.05 1r44 s PHE 175 Ca 0.00 -0.18 0.01 0.00 -0.60 0.00 0.00 56.93 56.16 1r44 s PHE 175 Cb 0.00 -1.30 -0.01 0.00 0.51 0.00 0.00 43.02 42.21 1r44 s PHE 175 CO 0.00 0.56 -0.16 -2.00 0.70 0.00 0.00 175.22 174.33 1r44 s GLU 176 N -3.76 3.21 0.98 0.44 2.56 0.21 -4.06 118.70 118.28 1r44 s GLU 176 Ca 0.32 -0.73 -0.16 0.00 0.00 0.00 0.00 54.97 54.40 1r44 s GLU 176 Cb -0.07 -2.53 0.21 0.00 2.00 0.00 0.00 34.13 33.74 1r44 s GLU 176 CO 0.22 0.26 1.33 0.00 -0.56 0.00 0.00 175.26 176.51 1r44 s ALA 177 N 0.22 2.16 -0.04 6.30 0.00 -1.26 -1.38 121.76 127.76 1r44 s ALA 177 Ca -0.10 -1.23 -0.01 0.00 0.00 0.00 0.00 51.96 50.62 1r44 s ALA 177 Cb -0.16 -2.77 0.03 0.00 0.00 0.00 0.00 23.12 20.23 1r44 s ALA 177 CO 0.06 -2.52 0.03 -0.47 0.00 0.00 0.00 175.76 172.85 1r44 s TYR 178 N -3.88 0.23 0.40 0.00 5.04 -1.21 -4.83 117.35 113.10 1r44 s TYR 178 Ca 0.75 0.10 0.09 0.00 -2.44 0.00 0.00 57.07 55.56 1r44 s TYR 178 Cb -0.04 -0.49 0.87 0.00 0.35 0.00 0.00 41.96 42.66 1r44 s TYR 178 CO 0.53 -0.19 2.00 0.66 -1.34 0.00 0.00 175.55 177.21 1r44 h SER 179 N 7.97 0.51 1.60 4.32 4.64 -1.98 -2.97 113.55 127.64 1r44 h SER 179 Ca -0.26 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.06 1r44 h SER 179 Cb 1.12 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 63.10 1r44 h SER 179 CO 0.30 0.33 -0.03 -0.07 -0.87 0.00 0.00 176.83 176.49 1r44 h LEU 180 N 0.58 0.00 -7.10 5.97 3.38 -1.93 0.30 115.31 116.50 1r44 h LEU 180 Ca 0.25 -0.01 -0.49 0.00 0.09 0.00 0.00 57.88 57.73 1r44 h LEU 180 Cb 0.25 0.00 -0.41 0.00 0.09 0.00 0.00 40.66 40.60 1r44 h LEU 180 CO -0.07 0.00 -0.76 -1.61 0.09 0.00 0.00 178.44 176.09 1r44 s GLU 181 N -3.14 0.29 0.46 1.13 2.02 -1.12 -2.95 118.70 115.40 1r44 s GLU 181 Ca 0.09 -0.26 0.32 0.00 0.02 0.00 0.00 54.97 55.14 1r44 s GLU 181 Cb 0.10 -1.87 1.61 0.00 0.10 0.00 0.00 34.13 34.07 1r44 s GLU 181 CO 0.62 -0.70 1.96 0.11 0.02 0.00 0.00 175.26 177.27 1r44 h TRP 182 N 8.35 0.00 0.00 1.61 5.08 -1.45 -2.59 115.95 126.95 1r44 h TRP 182 Ca -0.16 0.00 0.00 0.00 1.08 0.00 0.00 58.89 59.81 1r44 h TRP 182 Cb 1.12 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 27.28 1r44 h TRP 182 CO 0.21 0.00 -0.93 -2.67 -1.28 0.00 0.00 178.44 173.77 1r44 n TRP 183 N -2.65 0.29 -3.22 0.12 2.14 -1.26 -4.82 117.44 108.03 1r44 n TRP 183 Ca -0.01 0.08 -0.39 0.00 2.07 0.00 0.00 57.50 59.25 1r44 n TRP 183 Cb 0.11 -0.45 -0.06 0.00 -0.81 0.00 0.00 31.31 30.11 1r44 n TRP 183 CO 0.00 0.00 0.00 -1.58 2.07 0.00 0.00 177.69 178.18 1r44 s HIS 184 N -3.18 3.60 -0.08 -2.67 2.46 -0.98 -2.32 115.29 112.13 1r44 s HIS 184 Ca 0.05 1.09 -0.06 0.00 0.47 0.00 0.00 55.06 56.60 1r44 s HIS 184 Cb 0.14 -2.62 0.02 0.00 -0.13 0.00 0.00 32.58 30.00 1r44 s HIS 184 CO 0.78 0.23 0.20 0.71 -2.47 0.00 0.00 174.74 174.20 1r44 s TYR 185 N 0.31 -0.23 0.04 3.88 1.51 -0.67 -3.28 117.35 118.91 1r44 s TYR 185 Ca 0.30 0.56 0.08 0.00 -1.01 0.00 0.00 57.07 57.00 1r44 s TYR 185 Cb -0.17 0.06 -0.03 0.00 -0.11 0.00 0.00 41.96 41.72 1r44 s TYR 185 CO 0.15 -0.12 -0.24 0.08 -1.11 0.00 0.00 175.55 174.31 1r44 s VAL 186 N 0.31 1.90 0.14 0.71 1.01 -0.48 -0.44 120.40 123.56 1r44 s VAL 186 Ca -0.02 -1.26 -0.31 0.00 0.00 0.00 0.00 61.98 60.39 1r44 s VAL 186 Cb -0.03 -1.63 -0.09 0.00 0.00 0.00 0.00 36.38 34.62 1r44 s VAL 186 CO -0.01 0.32 1.55 -0.22 0.00 0.00 0.00 175.10 176.74 1r44 s LEU 187 N -1.12 4.37 0.10 3.92 2.96 -0.21 0.67 118.68 129.37 1r44 s LEU 187 Ca 0.10 2.56 -0.23 0.00 -0.22 0.00 0.00 54.13 56.34 1r44 s LEU 187 Cb -0.09 -3.59 -0.13 0.00 0.50 0.00 0.00 46.19 42.87 1r44 s LEU 187 CO 0.02 -0.81 1.74 -0.09 -1.32 0.00 0.00 176.35 175.88 1r44 h ARG 188 N 6.99 0.01 -3.80 1.98 2.43 -0.95 -3.31 114.38 117.74 1r44 h ARG 188 Ca -0.42 -0.00 -0.66 0.00 -0.81 0.00 0.00 59.98 58.09 1r44 h ARG 188 Cb 1.20 -0.00 -0.40 0.00 -0.42 0.00 0.00 29.97 30.36 1r44 h ARG 188 CO 0.91 0.00 -0.61 -0.51 -1.51 0.00 0.00 179.97 178.25 1r44 s ASP 189 N -5.20 4.60 0.10 -3.80 1.01 -1.26 -5.03 116.67 107.09 1r44 s ASP 189 Ca -0.13 -2.73 -0.10 0.00 0.71 0.00 0.00 52.55 50.30 1r44 s ASP 189 Cb 0.07 -1.68 -0.06 0.00 1.01 0.00 0.00 42.92 42.26 1r44 s ASP 189 CO 0.66 -0.30 0.42 -1.83 0.21 0.00 0.00 175.17 174.33 1r44 s GLU 190 N 0.11 3.78 0.51 8.23 -1.05 -1.25 -5.00 118.70 124.03 1r44 s GLU 190 Ca 0.15 0.20 0.18 0.00 -0.15 0.00 0.00 54.97 55.35 1r44 s GLU 190 Cb -0.23 -2.96 1.26 0.00 -0.44 0.00 0.00 34.13 31.76 1r44 s GLU 190 CO -0.03 0.53 2.11 -1.00 0.95 0.00 0.00 175.26 177.83 1r44 h PRO 191 N 3.58 0.00 -2.06 -4.83 0.13 -1.94 -3.34 132.00 123.53 1r44 h PRO 191 Ca -0.49 0.00 -0.57 0.00 -0.87 0.00 0.00 66.00 64.07 1r44 h PRO 191 Cb 1.19 0.00 -0.40 0.00 0.13 0.00 0.00 31.00 31.92 1r44 h PRO 191 CO 0.67 0.06 -1.00 0.66 -0.23 0.00 0.00 178.00 178.17 1r44 n TYR 192 N -4.34 0.45 -1.24 1.56 4.02 -1.26 -5.07 117.16 111.28 1r44 n TYR 192 Ca -0.03 -3.68 -0.30 0.00 -0.01 0.00 0.00 57.90 53.89 1r44 n TYR 192 Cb 0.14 -0.37 0.13 0.00 -0.02 0.00 0.00 39.34 39.23 1r44 n TYR 192 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 176.86 174.60 1r44 s PRO 193 N -1.40 1.37 0.00 -0.72 0.04 -1.26 -3.30 135.00 129.74 1r44 s PRO 193 Ca 0.36 0.82 0.00 0.00 0.04 0.00 0.00 61.00 62.22 1r44 s PRO 193 Cb 0.16 -1.82 0.00 0.00 0.04 0.00 0.00 34.50 32.88 1r44 s PRO 193 CO -0.09 -2.16 0.00 0.09 0.04 0.00 0.00 177.00 174.87 1r44 n ASN 194 N -3.83 0.00 -4.33 6.66 3.02 -1.26 -4.91 115.26 110.61 1r44 n ASN 194 Ca 0.07 0.00 -0.37 0.00 -0.03 0.00 0.00 54.58 54.25 1r44 n ASN 194 Cb 0.55 -1.68 -0.13 0.00 -0.61 0.00 0.00 39.78 37.91 1r44 n ASN 194 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 1r44 s SER 195 N -2.12 5.14 -0.35 6.41 0.01 -1.21 -5.07 113.70 116.51 1r44 s SER 195 Ca 0.00 -0.77 -0.03 0.00 1.31 0.00 0.00 55.95 56.46 1r44 s SER 195 Cb 0.00 -1.88 0.07 0.00 0.21 0.00 0.00 66.02 64.43 1r44 s SER 195 CO 0.00 -0.21 0.10 -0.31 0.41 0.00 0.00 173.24 173.23 1r44 s TYR 196 N 1.48 3.39 0.63 2.43 1.51 -1.26 -3.78 117.35 121.75 1r44 s TYR 196 Ca 0.02 -1.99 -0.10 0.00 -1.01 0.00 0.00 57.07 53.98 1r44 s TYR 196 Cb -0.17 -2.59 -0.03 0.00 -0.11 0.00 0.00 41.96 39.06 1r44 s TYR 196 CO 0.02 -0.86 1.02 -0.06 -1.11 0.00 0.00 175.55 174.57 1r44 s PHE 197 N 1.24 3.54 -0.14 2.71 0.40 0.26 -4.88 117.98 121.11 1r44 s PHE 197 Ca 0.01 1.17 0.21 0.00 -0.60 0.00 0.00 56.93 57.73 1r44 s PHE 197 Cb -0.21 -2.77 0.43 0.00 0.51 0.00 0.00 43.02 40.98 1r44 s PHE 197 CO -0.01 -0.77 1.16 -3.47 0.70 0.00 0.00 175.22 172.83 1r44 n ASP 198 N -2.76 0.86 -4.85 1.36 2.03 -1.26 -1.31 116.55 110.62 1r44 n ASP 198 Ca 0.06 -2.03 -0.34 0.00 0.52 0.00 0.00 54.79 53.00 1r44 n ASP 198 Cb 0.55 -0.24 -0.06 0.00 -0.72 0.00 0.00 41.12 40.65 1r44 n ASP 198 CO 0.00 0.00 0.00 0.72 -1.92 0.00 0.00 177.20 176.00 1r44 s PHE 199 N -1.63 3.49 0.65 -0.67 -0.12 -1.26 -4.83 117.98 113.61 1r44 s PHE 199 Ca 0.26 1.14 -0.14 0.00 -0.05 0.00 0.00 56.93 58.14 1r44 s PHE 199 Cb 0.33 -2.45 -0.01 0.00 -0.63 0.00 0.00 43.02 40.26 1r44 s PHE 199 CO -0.10 0.26 1.07 -2.14 -0.05 0.00 0.00 175.22 174.26 1r44 s PRO 200 N -2.52 3.00 -0.66 1.99 0.02 -1.26 -4.58 135.00 130.99 1r44 s PRO 200 Ca 0.47 1.16 -0.25 0.00 0.02 0.00 0.00 61.00 62.39 1r44 s PRO 200 Cb -0.13 -1.99 0.04 0.00 0.02 0.00 0.00 34.50 32.45 1r44 s PRO 200 CO 0.19 -1.06 1.11 0.08 -0.33 0.00 0.00 177.00 177.00 1r44 s VAL 201 N -2.66 4.06 0.00 3.83 1.01 0.25 -4.98 120.40 121.92 1r44 s VAL 201 Ca 0.62 0.20 0.00 0.00 0.00 0.00 0.00 61.98 62.80 1r44 s VAL 201 Cb -0.16 -4.76 0.00 0.00 0.00 0.00 0.00 36.38 31.46 1r44 s VAL 201 CO 0.45 -1.54 0.00 1.17 0.00 0.00 0.00 175.10 175.18