#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 0.49 -2.53 2.12 4.07 -1.26 -4.94 120.64 118.58 1r44 n GLU 2 Ca 0.00 0.20 -0.41 0.00 -0.06 0.00 0.00 57.16 56.89 1r44 n GLU 2 Cb 0.00 -1.88 -0.04 0.00 -0.06 0.00 0.00 31.44 29.46 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 4.01 0.00 6.31 1.10 -1.26 -2.71 121.20 126.88 1r44 s ILE 3 Ca 0.69 1.66 0.00 0.00 -0.51 0.00 0.00 60.65 62.49 1r44 s ILE 3 Cb -0.39 -4.06 0.00 0.00 0.15 0.00 0.00 42.46 38.16 1r44 s ILE 3 CO 0.54 0.25 0.00 0.61 -2.11 0.00 0.00 174.94 174.23 1r44 n GLY 4 N 2.29 1.49 3.71 1.50 0.00 -1.26 -5.03 105.19 107.90 1r44 n GLY 4 Ca 0.04 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.67 2.87 0.10 1.61 0.40 -1.10 -1.43 117.98 117.76 1r44 s PHE 5 Ca 0.00 -0.17 -0.13 0.00 -0.60 0.00 0.00 56.93 56.03 1r44 s PHE 5 Cb 0.00 -1.30 0.02 0.00 0.51 0.00 0.00 43.02 42.25 1r44 s PHE 5 CO 0.00 0.57 0.31 -0.08 0.70 0.00 0.00 175.22 176.72 1r44 s THR 6 N -2.17 0.10 -0.11 0.64 -1.32 0.17 -4.78 115.64 108.18 1r44 s THR 6 Ca 0.31 -0.83 -0.29 0.00 -1.21 0.00 0.00 61.69 59.67 1r44 s THR 6 Cb -0.07 -1.21 -0.03 0.00 -1.51 0.00 0.00 72.50 69.68 1r44 s THR 6 CO 0.22 -0.46 1.37 -0.36 -2.21 0.00 0.00 174.62 173.18 1r44 s PHE 7 N -3.68 2.66 0.51 9.09 0.08 -1.26 -0.40 117.98 124.97 1r44 s PHE 7 Ca 0.03 0.80 0.17 0.00 0.12 0.00 0.00 56.93 58.04 1r44 s PHE 7 Cb 0.03 -3.62 1.25 0.00 -0.57 0.00 0.00 43.02 40.11 1r44 s PHE 7 CO -0.11 -2.29 2.11 -0.07 -0.10 0.00 0.00 175.22 174.76 1r44 h LEU 8 N 9.58 0.04 -1.56 -0.37 3.38 -1.04 -2.08 115.31 123.27 1r44 h LEU 8 Ca -0.31 -0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.64 1r44 h LEU 8 Cb 1.13 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.87 1r44 h LEU 8 CO 0.95 0.03 -0.06 -2.24 0.09 0.00 0.00 178.44 177.21 1r44 h ASP 9 N 0.05 0.00 0.68 -0.43 2.03 -1.78 0.24 116.42 117.21 1r44 h ASP 9 Ca 0.06 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.36 1r44 h ASP 9 Cb 0.18 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.68 1r44 h ASP 9 CO -0.01 0.06 0.00 -0.62 -1.03 0.00 0.00 179.24 177.64 1r44 n GLU 10 N -3.21 0.22 -0.04 4.15 1.02 -0.78 -3.68 120.64 118.32 1r44 n GLU 10 Ca -0.00 0.04 -0.08 0.00 -0.02 0.00 0.00 57.16 57.09 1r44 n GLU 10 Cb 0.31 -1.50 -0.03 0.00 -0.02 0.00 0.00 31.44 30.19 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 -1.38 0.47 -3.21 -3.67 2.08 -0.80 -4.84 119.36 108.01 1r44 n ILE 11 Ca 0.10 -0.14 -0.46 0.00 0.56 0.00 0.00 62.75 62.82 1r44 n ILE 11 Cb 0.26 -1.36 -0.01 0.00 -0.75 0.00 0.00 39.64 37.77 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 -2.16 5.48 0.08 1.39 1.01 0.78 -4.97 120.40 122.00 1r44 s VAL 12 Ca -0.12 -2.55 -0.23 0.00 0.00 0.00 0.00 61.98 59.08 1r44 s VAL 12 Cb 0.04 -4.61 -0.15 0.00 0.00 0.00 0.00 36.38 31.66 1r44 s VAL 12 CO 0.16 -1.23 1.67 0.45 0.00 0.00 0.00 175.10 176.16 1r44 h HIS 13 N 7.64 0.01 -0.25 5.22 3.86 -1.83 -3.06 115.15 126.75 1r44 h HIS 13 Ca 0.16 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.37 1r44 h HIS 13 Cb 0.98 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.44 1r44 h HIS 13 CO 1.00 0.08 0.00 0.41 0.86 0.00 0.00 177.93 180.28 1r44 n GLY 14 N -0.90 0.97 3.76 2.45 0.00 -1.26 -4.94 105.19 105.28 1r44 n GLY 14 Ca -0.07 -0.31 -0.41 0.00 0.00 0.00 0.00 46.02 45.23 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 2.90 0.16 1.61 0.11 -1.15 -4.96 120.40 117.42 1r44 s VAL 15 Ca 0.19 0.87 -0.16 0.00 -2.93 0.00 0.00 61.98 59.94 1r44 s VAL 15 Cb 0.12 -3.55 -0.07 0.00 -1.53 0.00 0.00 36.38 31.34 1r44 s VAL 15 CO 0.10 0.19 0.60 -0.60 -3.33 0.00 0.00 175.10 172.06 1r44 s ARG 16 N -1.44 4.07 0.15 1.54 6.06 -0.83 -5.00 118.95 123.50 1r44 s ARG 16 Ca 0.50 0.61 -0.13 0.00 -2.50 0.00 0.00 55.73 54.22 1r44 s ARG 16 Cb -0.38 -2.95 0.01 0.00 0.06 0.00 0.00 34.95 31.69 1r44 s ARG 16 CO 0.49 0.47 0.35 1.67 -2.50 0.00 0.00 175.30 175.78 1r44 s TRP 17 N -1.44 0.07 -0.36 5.12 -2.14 -1.26 -0.28 118.94 118.65 1r44 s TRP 17 Ca 0.38 -0.43 0.07 0.00 2.66 0.00 0.00 56.10 58.78 1r44 s TRP 17 Cb -0.16 0.13 0.18 0.00 -3.10 0.00 0.00 33.47 30.52 1r44 s TRP 17 CO 0.20 -0.72 0.58 0.34 -2.66 0.00 0.00 176.95 174.68 1r44 s ASP 18 N -2.88 -1.20 -1.02 -2.66 2.15 -0.11 -4.90 116.67 106.06 1r44 s ASP 18 Ca 0.09 -0.52 -0.24 0.00 0.43 0.00 0.00 52.55 52.32 1r44 s ASP 18 Cb 0.02 1.81 -0.05 0.00 -0.30 0.00 0.00 42.92 44.40 1r44 s ASP 18 CO -0.06 -0.23 1.89 0.00 -0.17 0.00 0.00 175.17 176.60 1r44 s ALA 19 N 2.17 1.86 0.42 3.66 0.00 -1.26 -4.31 121.76 124.30 1r44 s ALA 19 Ca 0.14 -1.83 0.20 0.00 0.00 0.00 0.00 51.96 50.46 1r44 s ALA 19 Cb -0.07 -4.60 1.14 0.00 0.00 0.00 0.00 23.12 19.59 1r44 s ALA 19 CO -0.14 -4.79 1.80 0.87 0.00 0.00 0.00 175.76 173.50 1r44 h LYS 20 N 10.51 0.35 -0.01 0.00 1.79 -1.87 0.12 116.57 127.46 1r44 h LYS 20 Ca 0.16 -0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.61 1r44 h LYS 20 Cb 0.98 -0.08 0.00 0.00 -1.58 0.00 0.00 32.23 31.55 1r44 h LYS 20 CO 1.24 0.23 -0.24 0.66 -1.08 0.00 0.00 179.45 180.26 1r44 n TYR 21 N -4.55 0.00 -0.43 -1.35 4.01 -1.26 -2.64 117.16 110.93 1r44 n TYR 21 Ca 0.24 0.00 0.08 0.00 -0.16 0.00 0.00 57.90 58.06 1r44 n TYR 21 Cb 0.86 -0.15 0.33 0.00 -0.31 0.00 0.00 39.34 40.08 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 -0.78 3.16 -2.25 -0.72 0.00 0.41 -0.09 120.51 120.25 1r44 n ALA 22 Ca 0.12 -1.47 -0.14 0.00 0.00 0.00 0.00 53.44 51.95 1r44 n ALA 22 Cb 0.33 -1.04 -0.10 0.00 0.00 0.00 0.00 19.45 18.64 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 -1.94 0.55 -1.33 0.00 2.01 -1.08 -4.77 115.64 109.08 1r44 s THR 23 Ca 0.47 -1.98 0.28 0.00 0.31 0.00 0.00 61.69 60.77 1r44 s THR 23 Cb 0.31 -2.27 0.32 0.00 0.01 0.00 0.00 72.50 70.87 1r44 s THR 23 CO 0.21 -0.32 1.82 0.79 -0.69 0.00 0.00 174.62 176.42 1r44 n TRP 24 N -0.29 0.00 -2.22 4.92 8.01 -1.26 -2.35 117.44 124.26 1r44 n TRP 24 Ca -0.04 0.00 -0.41 0.00 -1.31 0.00 0.00 57.50 55.74 1r44 n TRP 24 Cb 0.64 -0.29 0.00 0.00 -2.01 0.00 0.00 31.31 29.65 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 -1.24 7.29 -3.60 -0.99 2.03 -1.26 -4.09 116.55 114.68 1r44 n ASP 25 Ca 0.11 -3.24 -0.19 0.00 0.52 0.00 0.00 54.79 51.99 1r44 n ASP 25 Cb 0.30 -1.35 -0.08 0.00 -0.72 0.00 0.00 41.12 39.27 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 0.06 1.64 0.45 1.67 4.22 -1.26 -4.87 114.94 116.85 1r44 s ASN 26 Ca 0.48 -1.69 0.31 0.00 -2.14 0.00 0.00 52.86 49.81 1r44 s ASN 26 Cb 0.16 0.52 1.34 0.00 1.28 0.00 0.00 41.25 44.55 1r44 s ASN 26 CO -0.07 -1.01 1.91 2.19 -2.04 0.00 0.00 177.10 178.09 1r44 h PHE 27 N 2.15 0.00 0.00 1.54 -5.15 -1.93 -1.89 116.94 111.66 1r44 h PHE 27 Ca -0.28 0.00 0.00 0.00 -0.20 0.00 0.00 57.97 57.49 1r44 h PHE 27 Cb 1.24 0.00 0.00 0.00 0.22 0.00 0.00 35.95 37.41 1r44 h PHE 27 CO 1.48 0.00 -0.30 1.79 -2.00 0.00 0.00 178.31 179.28 1r44 h THR 28 N 0.00 0.00 0.00 0.88 1.35 -1.97 -3.43 112.91 109.74 1r44 h THR 28 Ca 0.00 -0.65 0.00 0.00 -0.55 0.00 0.00 66.41 65.21 1r44 h THR 28 Cb 0.37 1.46 0.00 0.00 -1.73 0.00 0.00 68.15 68.25 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 1.26 1.93 3.44 5.82 0.00 -0.71 -4.99 105.19 111.94 1r44 n GLY 29 Ca 0.04 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.12 1.64 0.42 1.61 1.02 -1.26 -4.71 119.74 118.35 1r44 s LYS 30 Ca 0.00 -1.91 -0.25 0.00 0.02 0.00 0.00 55.97 53.82 1r44 s LYS 30 Cb 0.00 -0.76 -0.10 0.00 -0.52 0.00 0.00 37.83 36.46 1r44 s LYS 30 CO 0.00 -0.23 1.26 -2.30 -0.92 0.00 0.00 175.35 173.16 1r44 n PRO 31 N -0.67 1.89 -3.41 -1.68 -0.02 -0.99 -4.59 135.00 125.53 1r44 n PRO 31 Ca -0.02 0.67 -0.37 0.00 -2.02 0.00 0.00 63.50 61.76 1r44 n PRO 31 Cb 0.66 -2.37 -0.06 0.00 -0.02 0.00 0.00 33.50 31.72 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 -1.20 4.91 0.21 -1.45 1.01 0.88 -4.99 120.40 119.76 1r44 s VAL 32 Ca 0.61 0.90 -0.32 0.00 0.00 0.00 0.00 61.98 63.17 1r44 s VAL 32 Cb -0.51 -3.76 -0.12 0.00 0.00 0.00 0.00 36.38 31.99 1r44 s VAL 32 CO 0.58 0.46 1.67 -0.67 0.00 0.00 0.00 175.10 177.13 1r44 n ASP 33 N 1.43 3.75 0.00 3.32 2.03 -1.26 -1.97 116.55 123.85 1r44 n ASP 33 Ca -0.10 1.08 0.00 0.00 0.52 0.00 0.00 54.79 56.29 1r44 n ASP 33 Cb 0.52 -1.54 0.00 0.00 -0.72 0.00 0.00 41.12 39.38 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 3.60 1.30 3.25 0.27 0.00 -1.26 -2.69 105.19 109.66 1r44 n GLY 34 Ca 0.15 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.34 3.47 -1.73 1.61 2.02 -0.83 0.93 117.35 120.50 1r44 s TYR 35 Ca 0.00 -1.88 0.19 0.00 -0.37 0.00 0.00 57.07 55.01 1r44 s TYR 35 Cb 0.00 -3.62 -0.01 0.00 -0.40 0.00 0.00 41.96 37.92 1r44 s TYR 35 CO 0.00 -0.98 0.96 0.39 -1.57 0.00 0.00 175.55 174.35 1r44 n GLU 36 N 4.54 1.45 -4.24 -0.62 1.02 0.10 -4.68 120.64 118.21 1r44 n GLU 36 Ca -0.01 -0.88 -0.17 0.00 -0.02 0.00 0.00 57.16 56.08 1r44 n GLU 36 Cb 0.42 -1.37 -0.15 0.00 -0.02 0.00 0.00 31.44 30.32 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 -2.19 0.53 -1.30 2.62 1.01 -0.94 -4.93 120.40 115.21 1r44 s VAL 37 Ca 0.16 -0.29 -0.09 0.00 0.00 0.00 0.00 61.98 61.76 1r44 s VAL 37 Cb 0.15 -0.45 0.16 0.00 0.00 0.00 0.00 36.38 36.24 1r44 s VAL 37 CO 0.49 0.15 1.94 -3.20 0.00 0.00 0.00 175.10 174.49 1r44 n ASN 38 N 2.94 5.29 -4.08 3.32 2.85 -1.26 -4.71 115.26 119.62 1r44 n ASN 38 Ca -0.13 -3.10 -0.08 0.00 -0.11 0.00 0.00 54.58 51.16 1r44 n ASN 38 Cb 0.57 -1.48 -0.10 0.00 1.24 0.00 0.00 39.78 40.02 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 0.39 0.70 -0.27 1.20 0.52 -1.26 -4.74 118.95 115.49 1r44 s ARG 39 Ca 0.41 -1.24 -0.09 0.00 -0.52 0.00 0.00 55.73 54.29 1r44 s ARG 39 Cb 0.11 0.23 -0.03 0.00 0.52 0.00 0.00 34.95 35.77 1r44 s ARG 39 CO -0.01 -0.15 0.13 0.42 0.02 0.00 0.00 175.30 175.71 1r44 s ILE 40 N -3.94 4.75 0.05 1.52 -1.09 -1.26 -4.79 121.20 116.44 1r44 s ILE 40 Ca 0.10 -0.07 0.01 0.00 -2.23 0.00 0.00 60.65 58.46 1r44 s ILE 40 Cb 0.08 -3.27 -0.04 0.00 -1.58 0.00 0.00 42.46 37.64 1r44 s ILE 40 CO -0.08 0.26 0.14 -0.69 -1.23 0.00 0.00 174.94 173.35 1r44 s VAL 41 N 1.67 5.00 0.17 2.92 1.01 -1.26 -0.38 120.40 129.53 1r44 s VAL 41 Ca 0.06 -0.50 -0.24 0.00 0.00 0.00 0.00 61.98 61.30 1r44 s VAL 41 Cb -0.16 -3.40 0.06 0.00 0.00 0.00 0.00 36.38 32.88 1r44 s VAL 41 CO 0.07 0.18 0.89 -0.83 0.00 0.00 0.00 175.10 175.41 1r44 s GLY 42 N -2.30 -0.23 0.51 4.51 0.00 0.47 0.93 107.32 111.21 1r44 s GLY 42 Ca 0.30 0.10 -0.22 0.00 0.00 0.00 0.00 44.72 44.90 1r44 s GLY 42 CO 0.23 0.01 1.31 -1.59 0.00 0.00 0.00 173.10 173.06 1r44 s THR 43 N -3.44 2.37 0.55 0.90 2.01 0.41 0.45 115.64 118.90 1r44 s THR 43 Ca 0.11 0.28 0.24 0.00 0.31 0.00 0.00 61.69 62.63 1r44 s THR 43 Cb -0.02 -3.15 0.35 0.00 0.01 0.00 0.00 72.50 69.69 1r44 s THR 43 CO 0.02 0.00 2.08 1.88 -0.69 0.00 0.00 174.62 177.91 1r44 h TYR 44 N 1.71 0.00 -0.02 4.92 0.05 -1.57 -1.15 116.97 120.91 1r44 h TYR 44 Ca -0.50 0.00 -0.21 0.00 0.05 0.00 0.00 58.73 58.07 1r44 h TYR 44 Cb 1.28 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 39.02 1r44 h TYR 44 CO 0.48 0.00 -0.86 0.93 -1.05 0.00 0.00 178.16 177.66 1r44 h GLU 45 N 0.00 0.34 -0.07 4.88 3.07 -1.91 -0.25 114.58 120.64 1r44 h GLU 45 Ca 0.12 -0.34 -0.01 0.00 -0.50 0.00 0.00 59.36 58.63 1r44 h GLU 45 Cb 0.52 0.09 -0.00 0.00 -0.84 0.00 0.00 28.75 28.52 1r44 h GLU 45 CO -0.00 1.02 0.02 1.25 -1.40 0.00 0.00 179.01 179.89 1r44 h LEU 46 N 0.20 0.11 -0.52 1.33 5.85 -1.60 -1.96 115.31 118.72 1r44 h LEU 46 Ca -0.06 -0.23 0.04 0.00 0.84 0.00 0.00 57.88 58.48 1r44 h LEU 46 Cb 1.48 -0.03 -0.04 0.00 0.37 0.00 0.00 40.66 42.44 1r44 h LEU 46 CO 0.14 0.31 0.27 0.00 -0.34 0.00 0.00 178.44 178.82 1r44 h ALA 47 N 0.80 0.66 -0.07 1.25 0.00 -1.20 0.27 119.26 120.97 1r44 h ALA 47 Ca 0.02 0.02 0.03 0.00 0.00 0.00 0.00 54.91 54.98 1r44 h ALA 47 Cb 0.25 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.92 1r44 h ALA 47 CO 0.00 -0.07 -0.13 0.93 0.00 0.00 0.00 179.25 179.98 1r44 h GLU 48 N 0.52 -0.17 -0.01 0.00 5.08 -0.96 0.17 114.58 119.21 1r44 h GLU 48 Ca 0.23 0.01 -0.13 0.00 -1.00 0.00 0.00 59.36 58.47 1r44 h GLU 48 Cb 0.12 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.40 1r44 h GLU 48 CO -0.15 -0.12 -0.58 0.77 -1.00 0.00 0.00 179.01 177.93 1r44 h SER 49 N -0.18 0.04 0.20 1.42 0.02 -1.08 -2.59 113.55 111.38 1r44 h SER 49 Ca 0.07 -0.02 -0.08 0.00 -0.84 0.00 0.00 61.79 60.91 1r44 h SER 49 Cb 0.27 -0.01 -0.01 0.00 0.14 0.00 0.00 62.40 62.79 1r44 h SER 49 CO -0.17 0.62 -0.32 -0.07 -1.14 0.00 0.00 176.83 175.74 1r44 h LEU 50 N 0.03 0.18 -0.71 5.07 3.38 -0.16 -0.82 115.31 122.27 1r44 h LEU 50 Ca -0.01 -0.06 -0.08 0.00 0.09 0.00 0.00 57.88 57.82 1r44 h LEU 50 Cb 1.04 -0.05 -0.02 0.00 0.09 0.00 0.00 40.66 41.72 1r44 h LEU 50 CO 0.08 0.50 0.05 0.25 0.09 0.00 0.00 178.44 179.41 1r44 h LEU 51 N 0.16 1.01 -0.77 1.67 5.85 -0.73 0.17 115.31 122.67 1r44 h LEU 51 Ca 0.02 -0.26 -0.11 0.00 0.84 0.00 0.00 57.88 58.37 1r44 h LEU 51 Cb 0.64 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 41.39 1r44 h LEU 51 CO 0.05 1.03 -0.22 0.11 -0.34 0.00 0.00 178.44 179.07 1r44 h LYS 52 N 0.97 0.69 -0.33 1.25 1.57 -1.11 -0.13 116.57 119.47 1r44 h LYS 52 Ca 0.18 -0.27 -0.08 0.00 -1.87 0.00 0.00 60.65 58.62 1r44 h LYS 52 Cb 0.49 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.75 1r44 h LYS 52 CO 0.02 0.86 -0.10 0.00 -0.57 0.00 0.00 179.45 179.66 1r44 h ALA 53 N 1.15 0.46 -0.01 3.86 0.00 -0.73 -2.72 119.26 121.27 1r44 h ALA 53 Ca 0.09 -0.31 -0.11 0.00 0.00 0.00 0.00 54.91 54.58 1r44 h ALA 53 Cb 0.71 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.36 1r44 h ALA 53 CO 0.05 0.32 -0.52 -0.22 0.00 0.00 0.00 179.25 178.88 1r44 h LYS 54 N 0.43 0.01 0.00 0.00 3.64 -0.52 -2.48 116.57 117.66 1r44 h LYS 54 Ca 0.08 -0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.43 1r44 h LYS 54 Cb 0.60 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.42 1r44 h LYS 54 CO 0.04 0.53 -0.13 0.93 -2.27 0.00 0.00 179.45 178.55 1r44 h GLU 55 N 0.01 0.00 -3.57 1.90 5.08 -0.87 -1.73 114.58 115.40 1r44 h GLU 55 Ca -0.00 0.00 -0.53 0.00 -1.00 0.00 0.00 59.36 57.82 1r44 h GLU 55 Cb 0.92 0.00 0.02 0.00 0.50 0.00 0.00 28.75 30.19 1r44 h GLU 55 CO 0.07 0.13 2.92 1.28 -1.00 0.00 0.00 179.01 182.41 1r44 n LEU 56 N -3.99 5.95 -0.44 1.33 4.77 -0.93 -2.97 117.00 120.71 1r44 n LEU 56 Ca -0.02 -3.39 0.12 0.00 -0.03 0.00 0.00 56.01 52.68 1r44 n LEU 56 Cb 0.21 -1.27 0.10 0.00 -2.33 0.00 0.00 43.42 40.13 1r44 n LEU 56 CO 0.32 0.86 0.40 0.00 -1.33 0.00 0.00 177.39 177.65 1r44 n ALA 57 N 4.82 3.42 -0.06 -1.18 0.00 -0.65 -4.21 120.51 122.65 1r44 n ALA 57 Ca 0.55 -0.58 -0.08 0.00 0.00 0.00 0.00 53.44 53.32 1r44 n ALA 57 Cb 0.23 -0.88 0.08 0.00 0.00 0.00 0.00 19.45 18.88 1r44 n ALA 57 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1r44 h ALA 58 N 3.85 0.83 -3.06 0.00 0.00 -1.82 -3.37 119.26 115.69 1r44 h ALA 58 Ca 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 54.91 54.45 1r44 h ALA 58 Cb 0.69 -0.13 0.03 0.00 0.00 0.00 0.00 17.79 18.38 1r44 h ALA 58 CO 0.00 0.64 0.02 2.41 0.00 0.00 0.00 179.25 182.32 1r44 n THR 59 N -4.08 0.00 -1.03 0.00 -1.04 -1.26 -4.53 114.28 102.34 1r44 n THR 59 Ca -0.01 -0.07 -0.35 0.00 -2.04 0.00 0.00 64.05 61.58 1r44 n THR 59 Cb 0.48 -1.05 -0.04 0.00 -1.82 0.00 0.00 70.33 67.90 1r44 n THR 59 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1r44 n GLN 60 N -1.96 1.78 -3.61 -2.82 3.00 -1.26 -4.01 117.38 108.50 1r44 n GLN 60 Ca 0.02 -1.74 -0.32 0.00 -0.01 0.00 0.00 57.00 54.95 1r44 n GLN 60 Cb 0.08 -2.76 0.02 0.00 0.00 0.00 0.00 30.24 27.58 1r44 n GLN 60 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1r44 n GLY 61 N 4.22 -0.50 3.46 1.08 0.00 -1.26 -4.66 105.19 107.54 1r44 n GLY 61 Ca 0.48 0.89 -0.30 0.00 0.00 0.00 0.00 46.02 47.09 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 -2.14 2.49 0.30 1.61 2.02 -1.26 0.93 117.35 121.30 1r44 s TYR 62 Ca 0.20 -0.29 0.10 0.00 -0.37 0.00 0.00 57.07 56.72 1r44 s TYR 62 Cb -0.02 -1.35 -0.05 0.00 -0.40 0.00 0.00 41.96 40.14 1r44 s TYR 62 CO 0.87 0.35 -0.08 0.20 -1.57 0.00 0.00 175.55 175.33 1r44 s GLY 63 N -2.00 1.89 -0.12 0.71 0.00 0.43 -4.36 107.32 103.87 1r44 s GLY 63 Ca 0.17 -1.85 -0.06 0.00 0.00 0.00 0.00 44.72 42.97 1r44 s GLY 63 CO 0.08 -1.88 0.10 1.08 0.00 0.00 0.00 173.10 172.49 1r44 s LEU 64 N -3.62 4.17 -0.23 0.66 1.43 -1.26 -0.57 118.68 119.25 1r44 s LEU 64 Ca 0.32 0.36 -0.02 0.00 -1.03 0.00 0.00 54.13 53.76 1r44 s LEU 64 Cb -0.03 -2.01 0.02 0.00 0.03 0.00 0.00 46.19 44.19 1r44 s LEU 64 CO 0.18 0.37 -0.09 -0.22 0.23 0.00 0.00 176.35 176.82 1r44 s LEU 65 N -0.80 2.89 -0.08 1.79 2.96 0.29 -1.97 118.68 123.75 1r44 s LEU 65 Ca 0.13 -0.70 -0.10 0.00 -0.22 0.00 0.00 54.13 53.24 1r44 s LEU 65 Cb -0.12 -1.64 -0.05 0.00 0.50 0.00 0.00 46.19 44.88 1r44 s LEU 65 CO 0.03 -0.07 0.24 -0.76 -1.32 0.00 0.00 176.35 174.47 1r44 s LEU 66 N 1.36 4.40 -0.07 -0.68 1.43 0.62 -1.10 118.68 124.63 1r44 s LEU 66 Ca 0.03 0.63 0.05 0.00 -1.03 0.00 0.00 54.13 53.81 1r44 s LEU 66 Cb -0.15 -2.27 -0.08 0.00 0.03 0.00 0.00 46.19 43.72 1r44 s LEU 66 CO -0.06 0.35 0.00 0.79 0.23 0.00 0.00 176.35 177.66 1r44 n TRP 67 N 2.10 0.00 -3.64 0.29 8.01 0.18 -0.94 117.44 123.44 1r44 n TRP 67 Ca -0.17 0.00 -0.07 0.00 -1.31 0.00 0.00 57.50 55.95 1r44 n TRP 67 Cb 0.54 -0.33 -0.07 0.00 -2.01 0.00 0.00 31.31 29.44 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 -4.03 -0.49 0.00 -0.99 2.15 -1.18 -2.98 116.67 109.16 1r44 s ASP 68 Ca -0.05 0.88 0.00 0.00 0.43 0.00 0.00 52.55 53.81 1r44 s ASP 68 Cb 0.02 0.99 0.00 0.00 -0.30 0.00 0.00 42.92 43.63 1r44 s ASP 68 CO 0.25 -0.15 0.00 0.61 -0.17 0.00 0.00 175.17 175.72 1r44 n GLY 69 N 2.72 2.13 3.70 2.66 0.00 -1.26 0.81 105.19 115.95 1r44 n GLY 69 Ca -0.14 -0.09 -0.43 0.00 0.00 0.00 0.00 46.02 45.35 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 2.56 -3.96 1.61 9.36 0.26 -4.75 117.16 122.24 1r44 n TYR 70 Ca 0.00 0.20 -0.29 0.00 3.32 0.00 0.00 57.90 61.13 1r44 n TYR 70 Cb 0.00 -2.59 -0.17 0.00 -0.63 0.00 0.00 39.34 35.95 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 0.53 1.86 0.58 2.98 3.52 -0.89 -4.64 118.95 122.89 1r44 s ARG 71 Ca 0.73 -0.50 -0.20 0.00 -0.13 0.00 0.00 55.73 55.63 1r44 s ARG 71 Cb -0.57 -1.98 -0.04 0.00 -1.56 0.00 0.00 34.95 30.80 1r44 s ARG 71 CO 0.40 -0.31 1.15 -2.30 -0.81 0.00 0.00 175.30 173.43 1r44 n PRO 72 N 4.83 1.21 -0.19 5.12 -0.02 -1.26 -3.16 135.00 141.53 1r44 n PRO 72 Ca -0.14 0.46 0.10 0.00 -2.02 0.00 0.00 63.50 61.89 1r44 n PRO 72 Cb 0.49 -2.35 0.41 0.00 -0.02 0.00 0.00 33.50 32.03 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 0.85 0.61 0.00 -0.52 1.57 -1.65 -0.10 116.57 117.34 1r44 h LYS 73 Ca -0.49 -0.04 -0.04 0.00 -1.87 0.00 0.00 60.65 58.21 1r44 h LYS 73 Cb 1.34 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 33.50 1r44 h LYS 73 CO 0.54 0.41 -0.21 0.07 -0.57 0.00 0.00 179.45 179.68 1r44 h ARG 74 N 0.63 0.00 -0.38 3.15 0.11 -1.86 0.19 114.38 116.22 1r44 h ARG 74 Ca 0.35 0.00 -0.10 0.00 0.10 0.00 0.00 59.98 60.33 1r44 h ARG 74 Cb 0.51 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.58 1r44 h ARG 74 CO -0.13 0.21 -0.16 0.00 0.10 0.00 0.00 179.97 179.99 1r44 h ALA 75 N 1.79 0.53 -0.72 0.08 0.00 -0.81 0.43 119.26 120.57 1r44 h ALA 75 Ca -0.00 -0.35 -0.06 0.00 0.00 0.00 0.00 54.91 54.50 1r44 h ALA 75 Cb 0.51 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.13 1r44 h ALA 75 CO 0.03 0.46 0.23 0.28 0.00 0.00 0.00 179.25 180.24 1r44 h VAL 76 N 0.59 1.26 -0.43 0.00 2.07 -0.84 -1.14 116.25 117.75 1r44 h VAL 76 Ca 0.09 -0.89 -0.10 0.00 0.82 0.00 0.00 66.70 66.62 1r44 h VAL 76 Cb 0.71 0.46 -0.02 0.00 -1.52 0.00 0.00 31.29 30.92 1r44 h VAL 76 CO 0.05 0.35 -0.12 0.78 0.02 0.00 0.00 177.57 178.65 1r44 h ASN 77 N 1.07 0.78 -0.66 0.57 2.35 -0.39 -1.96 115.58 117.34 1r44 h ASN 77 Ca 0.23 -0.24 -0.01 0.00 -0.55 0.00 0.00 56.30 55.73 1r44 h ASN 77 Cb 0.30 -0.21 -0.03 0.00 0.05 0.00 0.00 38.32 38.43 1r44 h ASN 77 CO -0.01 0.92 0.38 0.00 -1.65 0.00 0.00 177.43 177.08 1r44 h PHE 79 N 0.90 0.91 -0.54 0.00 0.05 -0.98 -0.79 116.94 116.48 1r44 h PHE 79 Ca 0.23 -0.05 -0.05 0.00 3.82 0.00 0.00 57.97 61.92 1r44 h PHE 79 Cb 0.00 -0.28 -0.02 0.00 2.00 0.00 0.00 35.95 37.65 1r44 h PHE 79 CO -0.01 0.70 0.15 0.52 -0.18 0.00 0.00 178.31 179.49 1r44 h MET 80 N 0.85 0.86 -0.69 1.51 2.86 -0.90 0.80 114.93 120.22 1r44 h MET 80 Ca 0.21 -0.20 -0.02 0.00 -2.06 0.00 0.00 59.70 57.63 1r44 h MET 80 Cb 0.15 -0.12 -0.03 0.00 0.06 0.00 0.00 31.60 31.66 1r44 h MET 80 CO -0.02 0.80 0.36 1.96 1.06 0.00 0.00 176.91 181.07 1r44 h GLN 81 N 0.76 0.97 -0.72 1.72 1.08 -0.28 -2.27 115.11 116.38 1r44 h GLN 81 Ca 0.17 -0.12 -0.04 0.00 -1.45 0.00 0.00 58.65 57.21 1r44 h GLN 81 Cb 0.31 -0.19 -0.03 0.00 -0.05 0.00 0.00 27.48 27.53 1r44 h GLN 81 CO -0.00 0.74 0.30 2.35 -0.95 0.00 0.00 178.83 181.27 1r44 h TRP 82 N 0.95 1.08 0.00 2.96 7.01 -0.70 -2.28 115.95 124.96 1r44 h TRP 82 Ca 0.24 -0.08 -0.03 0.00 2.11 0.00 0.00 58.89 61.14 1r44 h TRP 82 Cb 0.07 -0.33 -0.00 0.00 -2.10 0.00 0.00 29.16 26.80 1r44 h TRP 82 CO -0.00 0.82 -0.12 0.00 -2.79 0.00 0.00 178.44 176.35 1r44 h ALA 83 N 1.14 1.66 -0.00 2.65 0.00 -0.53 -1.61 119.26 122.57 1r44 h ALA 83 Ca 0.24 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1r44 h ALA 83 Cb 0.19 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1r44 h ALA 83 CO -0.02 0.16 -0.09 0.00 0.00 0.00 0.00 179.25 179.29 1r44 n ALA 84 N -2.46 2.69 -2.01 0.00 0.00 -0.88 -4.52 120.51 113.34 1r44 n ALA 84 Ca -0.02 -0.22 -0.30 0.00 0.00 0.00 0.00 53.44 52.89 1r44 n ALA 84 Cb 0.20 -1.38 0.01 0.00 0.00 0.00 0.00 19.45 18.28 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 -2.57 3.58 0.53 0.00 -1.52 -0.61 -5.04 119.66 114.03 1r44 s GLN 85 Ca 0.27 0.56 -0.22 0.00 -1.95 0.00 0.00 55.36 54.02 1r44 s GLN 85 Cb 0.20 -2.18 -0.05 0.00 -0.22 0.00 0.00 33.01 30.75 1r44 s GLN 85 CO 0.49 -0.44 1.31 -1.25 -0.25 0.00 0.00 175.29 175.15 1r44 s PRO 86 N -5.03 3.27 -0.41 2.91 0.04 -1.26 -4.95 135.00 129.57 1r44 s PRO 86 Ca 0.52 2.13 -0.29 0.00 0.04 0.00 0.00 61.00 63.40 1r44 s PRO 86 Cb -0.11 -2.28 0.01 0.00 0.04 0.00 0.00 34.50 32.16 1r44 s PRO 86 CO 0.51 -1.06 1.48 -2.00 0.04 0.00 0.00 177.00 175.97 1r44 s GLU 87 N -2.87 3.52 0.00 4.56 2.56 -1.26 -4.85 118.70 120.35 1r44 s GLU 87 Ca 0.70 0.99 0.25 0.00 0.00 0.00 0.00 54.97 56.92 1r44 s GLU 87 Cb -0.38 -4.06 0.66 0.00 2.00 0.00 0.00 34.13 32.36 1r44 s GLU 87 CO 0.45 -1.63 1.52 0.27 -0.56 0.00 0.00 175.26 175.31 1r44 n ASN 88 N 9.10 2.21 -0.50 -1.70 2.04 -1.26 -4.95 115.26 120.20 1r44 n ASN 88 Ca 0.17 -1.74 -0.06 0.00 -0.44 0.00 0.00 54.58 52.51 1r44 n ASN 88 Cb 0.48 -0.04 -0.03 0.00 -2.53 0.00 0.00 39.78 37.67 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 0.72 -5.04 -0.13 0.53 3.02 -1.26 -4.86 115.26 108.23 1r44 n ASN 89 Ca 0.17 0.15 -0.09 0.00 -0.03 0.00 0.00 54.58 54.78 1r44 n ASN 89 Cb 0.46 -3.48 -0.01 0.00 -0.61 0.00 0.00 39.78 36.14 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 0.51 -2.23 3.41 5.85 -1.98 -3.30 115.31 117.57 1r44 h LEU 90 Ca -0.12 -0.13 0.00 0.00 0.84 0.00 0.00 57.88 58.47 1r44 h LEU 90 Cb 0.97 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.87 1r44 h LEU 90 CO 0.18 0.49 0.00 0.35 -0.34 0.00 0.00 178.44 179.12 1r44 n THR 91 N -4.70 0.61 0.17 1.05 -2.24 -1.26 -4.82 114.28 103.09 1r44 n THR 91 Ca -0.00 -0.81 -0.14 0.00 -2.27 0.00 0.00 64.05 60.83 1r44 n THR 91 Cb 0.11 0.70 -0.07 0.00 -2.10 0.00 0.00 70.33 68.97 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 0.13 -0.45 -1.00 -0.78 3.64 -1.90 -1.42 116.57 114.78 1r44 h LYS 92 Ca 0.00 0.03 0.17 0.00 -1.27 0.00 0.00 60.65 59.59 1r44 h LYS 92 Cb 0.33 0.10 -0.10 0.00 -0.41 0.00 0.00 32.23 32.15 1r44 h LYS 92 CO 0.00 -0.30 0.62 0.93 -2.27 0.00 0.00 179.45 178.42 1r44 h GLU 93 N -0.47 0.78 0.12 1.90 4.39 -1.86 0.23 114.58 119.67 1r44 h GLU 93 Ca -0.01 -0.05 -0.32 0.00 0.34 0.00 0.00 59.36 59.32 1r44 h GLU 93 Cb 0.42 -0.18 -0.01 0.00 -0.10 0.00 0.00 28.75 28.88 1r44 h GLU 93 CO -0.02 0.51 -1.66 0.77 -1.16 0.00 0.00 179.01 177.46 1r44 h SER 94 N 0.80 0.40 0.00 1.42 0.02 -1.90 -3.39 113.55 110.91 1r44 h SER 94 Ca 0.56 -0.63 -0.08 0.00 -0.84 0.00 0.00 61.79 60.79 1r44 h SER 94 Cb 0.82 -0.13 -0.02 0.00 0.14 0.00 0.00 62.40 63.21 1r44 h SER 94 CO -0.34 1.54 -1.71 -1.22 -1.14 0.00 0.00 176.83 173.96 1r44 n TYR 95 N -3.45 0.00 -2.73 3.45 4.02 -0.55 -4.82 117.16 113.10 1r44 n TYR 95 Ca -0.20 0.00 -0.08 0.00 -0.01 0.00 0.00 57.90 57.60 1r44 n TYR 95 Cb 1.05 -0.42 0.09 0.00 -0.02 0.00 0.00 39.34 40.04 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 -2.15 -2.72 -1.10 -0.72 0.18 0.69 -3.87 117.16 107.47 1r44 n TYR 96 Ca -0.09 -1.98 -0.29 0.00 1.88 0.00 0.00 57.90 57.42 1r44 n TYR 96 Cb 0.55 1.59 0.16 0.00 -0.38 0.00 0.00 39.34 41.27 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 0.74 0.00 -3.48 0.04 -0.52 -3.53 135.00 128.53 1r44 s PRO 97 Ca 0.23 0.75 0.00 0.00 0.04 0.00 0.00 61.00 62.02 1r44 s PRO 97 Cb 0.28 -1.75 0.00 0.00 0.04 0.00 0.00 34.50 33.07 1r44 s PRO 97 CO -0.08 -2.58 0.00 0.09 0.04 0.00 0.00 177.00 174.47 1r44 n ASN 98 N -4.11 0.00 -4.32 6.66 3.02 -1.26 -4.89 115.26 110.36 1r44 n ASN 98 Ca 0.06 0.00 -0.17 0.00 -0.03 0.00 0.00 54.58 54.44 1r44 n ASN 98 Cb 0.56 -0.64 -0.10 0.00 -0.61 0.00 0.00 39.78 38.99 1r44 n ASN 98 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1r44 s ILE 99 N -1.33 1.58 0.11 2.41 1.09 -1.23 -5.14 121.20 118.68 1r44 s ILE 99 Ca 0.00 -2.16 0.07 0.00 -1.10 0.00 0.00 60.65 57.47 1r44 s ILE 99 Cb 0.00 -1.97 -0.04 0.00 -1.06 0.00 0.00 42.46 39.39 1r44 s ILE 99 CO 0.00 -0.63 -0.10 -0.62 -0.10 0.00 0.00 174.94 173.49 1r44 s ASP 100 N -3.24 4.40 0.31 3.58 2.15 -1.26 -4.95 116.67 117.66 1r44 s ASP 100 Ca 0.20 -0.39 0.25 0.00 0.43 0.00 0.00 52.55 53.05 1r44 s ASP 100 Cb -0.00 -0.84 1.10 0.00 -0.30 0.00 0.00 42.92 42.88 1r44 s ASP 100 CO 0.05 0.18 1.75 -0.09 -0.17 0.00 0.00 175.17 176.89 1r44 h ARG 101 N 3.59 0.00 -0.32 4.34 2.43 -1.93 -2.38 114.38 120.11 1r44 h ARG 101 Ca -0.49 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 58.64 1r44 h ARG 101 Cb 1.17 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.70 1r44 h ARG 101 CO 0.52 0.00 0.04 1.15 -1.51 0.00 0.00 179.97 180.18 1r44 h THR 102 N 0.00 1.24 -0.51 0.20 2.02 -1.93 -3.25 112.91 110.69 1r44 h THR 102 Ca 0.00 -0.84 0.00 0.00 0.77 0.00 0.00 66.41 66.34 1r44 h THR 102 Cb 0.31 1.17 0.00 0.00 -1.74 0.00 0.00 68.15 67.88 1r44 h THR 102 CO 0.00 0.28 0.00 -1.84 0.37 0.00 0.00 175.52 174.33 1r44 n GLU 103 N -4.60 3.29 -0.27 6.66 0.28 -0.91 -4.47 120.64 120.62 1r44 n GLU 103 Ca -0.02 -2.29 -0.01 0.00 -0.16 0.00 0.00 57.16 54.68 1r44 n GLU 103 Cb 0.22 -1.81 0.11 0.00 1.43 0.00 0.00 31.44 31.39 1r44 n GLU 103 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 177.13 177.49 1r44 h MET 104 N 3.23 0.86 -1.87 3.44 2.86 -1.57 -1.79 114.93 120.08 1r44 h MET 104 Ca 0.00 -0.05 -0.65 0.00 -2.06 0.00 0.00 59.70 56.94 1r44 h MET 104 Cb 1.26 -0.19 -0.23 0.00 0.06 0.00 0.00 31.60 32.50 1r44 h MET 104 CO 0.21 0.57 0.79 0.44 1.06 0.00 0.00 176.91 179.98 1r44 n ILE 105 N -4.66 3.47 0.00 -1.22 -5.35 -1.26 -0.26 119.36 110.07 1r44 n ILE 105 Ca 0.10 -3.59 0.00 0.00 -0.27 0.00 0.00 62.75 58.99 1r44 n ILE 105 Cb 0.13 -1.36 0.00 0.00 -1.74 0.00 0.00 39.64 36.68 1r44 n ILE 105 CO 0.00 0.00 0.00 -1.20 -1.76 0.00 0.00 176.55 173.59 1r44 n SER 106 N -0.06 0.00 0.13 7.28 7.64 -1.16 -4.70 113.62 122.75 1r44 n SER 106 Ca 0.52 0.00 0.13 0.00 1.01 0.00 0.00 58.87 60.52 1r44 n SER 106 Cb 0.40 0.03 0.46 0.00 -1.01 0.00 0.00 64.21 64.08 1r44 n SER 106 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1r44 h LYS 107 N 0.00 0.00 -0.57 1.43 1.57 -1.51 -3.48 116.57 114.01 1r44 h LYS 107 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1r44 h LYS 107 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 1r44 h LYS 107 CO 0.00 0.00 0.00 0.41 -0.57 0.00 0.00 179.45 179.29 1r44 n GLY 108 N 0.55 0.86 0.11 3.86 0.00 -1.19 -4.99 105.19 104.39 1r44 n GLY 108 Ca 0.03 -0.62 -0.16 0.00 0.00 0.00 0.00 46.02 45.27 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 0.42 -3.20 1.61 -1.99 -0.94 -3.40 116.97 109.46 1r44 h TYR 109 Ca 0.00 -0.30 -0.63 0.00 2.00 0.00 0.00 58.73 59.80 1r44 h TYR 109 Cb 0.83 -0.02 -0.41 0.00 2.00 0.00 0.00 36.73 39.13 1r44 h TYR 109 CO 0.00 1.37 -0.59 0.08 -0.00 0.00 0.00 178.16 179.03 1r44 s VAL 110 N -2.61 2.80 0.99 -2.88 1.01 -0.84 -5.04 120.40 113.83 1r44 s VAL 110 Ca -0.09 -3.91 -0.15 0.00 0.00 0.00 0.00 61.98 57.82 1r44 s VAL 110 Cb 0.07 -2.88 0.19 0.00 0.00 0.00 0.00 36.38 33.76 1r44 s VAL 110 CO 0.85 -0.93 1.22 0.00 0.00 0.00 0.00 175.10 176.23 1r44 s ALA 111 N -1.01 1.79 -0.59 5.51 0.00 -1.26 -4.37 121.76 121.83 1r44 s ALA 111 Ca 0.22 -0.93 0.26 0.00 0.00 0.00 0.00 51.96 51.51 1r44 s ALA 111 Cb -0.13 -2.88 0.82 0.00 0.00 0.00 0.00 23.12 20.93 1r44 s ALA 111 CO -0.10 -2.59 1.75 0.77 0.00 0.00 0.00 175.76 175.59 1r44 h SER 112 N -1.77 0.00 -3.36 0.00 0.02 -1.97 -3.46 113.55 103.01 1r44 h SER 112 Ca -0.46 0.00 -0.28 0.00 -0.84 0.00 0.00 61.79 60.21 1r44 h SER 112 Cb 1.28 0.00 -0.34 0.00 0.14 0.00 0.00 62.40 63.48 1r44 h SER 112 CO 0.46 0.00 -0.65 -0.75 -1.14 0.00 0.00 176.83 174.75 1r44 s LYS 113 N -3.19 0.03 -0.04 3.45 2.20 -1.26 -4.87 119.74 116.06 1r44 s LYS 113 Ca 0.08 0.38 0.07 0.00 -0.36 0.00 0.00 55.97 56.13 1r44 s LYS 113 Cb 0.11 -0.25 -0.02 0.00 -1.51 0.00 0.00 37.83 36.16 1r44 s LYS 113 CO 0.56 -0.21 -0.24 0.45 -0.36 0.00 0.00 175.35 175.54 1r44 s SER 114 N 1.49 3.15 0.65 1.43 0.15 -1.26 -4.99 113.70 114.32 1r44 s SER 114 Ca -0.05 -0.47 0.35 0.00 0.70 0.00 0.00 55.95 56.48 1r44 s SER 114 Cb -0.12 -0.66 1.96 0.00 -1.71 0.00 0.00 66.02 65.49 1r44 s SER 114 CO -0.05 0.28 2.15 0.77 1.20 0.00 0.00 173.24 177.59 1r44 h SER 115 N 5.80 0.00 -0.31 5.45 4.64 -2.00 -1.74 113.55 125.39 1r44 h SER 115 Ca -0.37 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 60.89 1r44 h SER 115 Cb 1.15 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.22 1r44 h SER 115 CO 0.47 0.00 -0.01 0.45 -0.87 0.00 0.00 176.83 176.87 1r44 h HIS 116 N 0.00 0.70 0.00 4.77 3.86 -1.89 -2.50 115.15 120.08 1r44 h HIS 116 Ca 0.02 -0.09 0.00 0.00 -1.16 0.00 0.00 60.37 59.14 1r44 h HIS 116 Cb 0.35 -0.19 0.00 0.00 1.06 0.00 0.00 27.41 28.63 1r44 h HIS 116 CO 0.00 0.67 0.00 0.43 0.86 0.00 0.00 177.93 179.89 1r44 n SER 117 N -4.24 0.48 -0.00 2.45 7.64 -0.66 -1.54 113.62 117.75 1r44 n SER 117 Ca 0.02 0.66 0.13 0.00 1.01 0.00 0.00 58.87 60.68 1r44 n SER 117 Cb 0.28 -0.74 0.42 0.00 -1.01 0.00 0.00 64.21 63.16 1r44 n SER 117 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1r44 n ARG 118 N -2.07 0.02 -0.61 1.43 1.74 -0.94 -0.15 116.66 116.08 1r44 n ARG 118 Ca 0.01 -0.01 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 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 1.49 0.80 0.05 -0.13 0.00 -0.59 -4.64 105.19 102.17 1r44 n GLY 119 Ca 0.06 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.14 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 2.20 -4.74 1.61 7.64 -1.26 -0.44 113.62 118.63 1r44 n SER 120 Ca 0.00 -2.56 -0.31 0.00 1.01 0.00 0.00 58.87 57.01 1r44 n SER 120 Cb 0.00 -0.22 -0.07 0.00 -1.01 0.00 0.00 64.21 62.90 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 -1.97 3.47 -0.03 -0.43 0.00 -1.26 -1.14 121.76 120.40 1r44 s ALA 121 Ca 0.17 -1.00 -0.03 0.00 0.00 0.00 0.00 51.96 51.09 1r44 s ALA 121 Cb 0.15 -1.39 0.01 0.00 0.00 0.00 0.00 23.12 21.88 1r44 s ALA 121 CO 0.02 0.71 0.09 -1.50 0.00 0.00 0.00 175.76 175.09 1r44 s ILE 122 N -1.29 0.01 -0.20 0.00 1.10 0.57 -4.20 121.20 117.18 1r44 s ILE 122 Ca 0.26 -0.05 -0.06 0.00 -0.51 0.00 0.00 60.65 60.29 1r44 s ILE 122 Cb -0.12 -0.16 -0.03 0.00 0.15 0.00 0.00 42.46 42.30 1r44 s ILE 122 CO 0.18 -0.03 0.02 -1.81 -2.11 0.00 0.00 174.94 171.19 1r44 s ASP 123 N -0.05 5.06 0.20 4.50 1.01 0.24 -1.62 116.67 126.01 1r44 s ASP 123 Ca -0.01 -0.13 -0.18 0.00 0.71 0.00 0.00 52.55 52.94 1r44 s ASP 123 Cb -0.01 -1.87 0.03 0.00 1.01 0.00 0.00 42.92 42.08 1r44 s ASP 123 CO 0.00 0.08 0.53 -1.48 0.21 0.00 0.00 175.17 174.51 1r44 s LEU 124 N 0.92 0.04 0.00 1.23 2.34 -0.87 0.49 118.68 122.83 1r44 s LEU 124 Ca 0.02 -0.47 0.01 0.00 0.06 0.00 0.00 54.13 53.75 1r44 s LEU 124 Cb -0.14 2.18 -0.00 0.00 -0.56 0.00 0.00 46.19 47.66 1r44 s LEU 124 CO 0.02 -1.06 0.02 0.41 -1.06 0.00 0.00 176.35 174.69 1r44 n THR 125 N -0.35 0.00 -4.36 5.48 -1.04 -0.26 -4.60 114.28 109.15 1r44 n THR 125 Ca -0.10 -0.61 -0.30 0.00 -2.04 0.00 0.00 64.05 61.00 1r44 n THR 125 Cb 0.62 0.19 -0.11 0.00 -1.82 0.00 0.00 70.33 69.21 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 2.90 0.21 -4.42 1.43 -1.26 -0.55 118.68 117.00 1r44 s LEU 126 Ca 0.03 -0.40 0.08 0.00 -1.03 0.00 0.00 54.13 52.82 1r44 s LEU 126 Cb 0.00 -1.71 -0.05 0.00 0.03 0.00 0.00 46.19 44.46 1r44 s LEU 126 CO 0.02 0.21 -0.16 -0.72 0.23 0.00 0.00 176.35 175.94 1r44 s TYR 127 N -1.11 1.79 0.05 0.29 -0.85 0.26 -2.02 117.35 115.77 1r44 s TYR 127 Ca 0.19 -0.53 -0.31 0.00 -0.52 0.00 0.00 57.07 55.91 1r44 s TYR 127 Cb -0.11 -0.83 -0.06 0.00 0.38 0.00 0.00 41.96 41.34 1r44 s TYR 127 CO 0.10 0.40 1.23 1.03 -1.52 0.00 0.00 175.55 176.79 1r44 s ARG 128 N -3.49 4.41 0.14 -3.49 1.81 0.15 -0.43 118.95 118.05 1r44 s ARG 128 Ca 0.22 1.80 -0.10 0.00 -1.72 0.00 0.00 55.73 55.93 1r44 s ARG 128 Cb -0.02 -3.36 -0.06 0.00 -0.45 0.00 0.00 34.95 31.06 1r44 s ARG 128 CO 0.08 -0.31 1.42 1.25 -0.68 0.00 0.00 175.30 177.06 1r44 h LEU 129 N 6.99 0.91 -0.10 2.53 5.85 0.28 0.17 115.31 131.94 1r44 h LEU 129 Ca -0.41 -0.50 -0.03 0.00 0.84 0.00 0.00 57.88 57.78 1r44 h LEU 129 Cb 1.21 -0.26 -0.00 0.00 0.37 0.00 0.00 40.66 41.97 1r44 h LEU 129 CO 0.83 1.29 -0.05 -2.24 -0.34 0.00 0.00 178.44 177.92 1r44 h ASP 130 N 0.62 0.22 0.82 1.25 -0.00 -1.92 -3.30 116.42 114.11 1r44 h ASP 130 Ca 0.01 -0.42 -0.17 0.00 -0.00 0.00 0.00 57.03 56.44 1r44 h ASP 130 Cb 1.17 -0.06 -0.03 0.00 -0.00 0.00 0.00 39.33 40.41 1r44 h ASP 130 CO 0.12 0.60 -1.27 0.74 -0.00 0.00 0.00 179.24 179.43 1r44 h THR 131 N -0.16 0.64 0.00 1.15 2.02 -1.93 -3.47 112.91 111.15 1r44 h THR 131 Ca 0.02 -2.15 0.00 0.00 0.77 0.00 0.00 66.41 65.05 1r44 h THR 131 Cb 0.52 2.16 0.00 0.00 -1.74 0.00 0.00 68.15 69.09 1r44 h THR 131 CO 0.02 0.36 0.00 0.61 0.37 0.00 0.00 175.52 176.88 1r44 n GLY 132 N 1.38 0.94 3.90 2.16 0.00 0.05 -5.01 105.19 108.60 1r44 n GLY 132 Ca -0.08 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.66 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 -0.20 3.57 0.25 1.61 2.02 -1.25 -4.71 118.70 119.99 1r44 s GLU 133 Ca 0.00 0.31 -0.30 0.00 0.02 0.00 0.00 54.97 55.01 1r44 s GLU 133 Cb 0.00 -2.33 -0.09 0.00 0.10 0.00 0.00 34.13 31.81 1r44 s GLU 133 CO 0.00 -0.25 1.24 -0.51 0.02 0.00 0.00 175.26 175.76 1r44 s LEU 134 N -4.73 4.46 -0.10 1.80 1.43 -1.26 0.33 118.68 120.61 1r44 s LEU 134 Ca 0.49 2.42 -0.30 0.00 -1.03 0.00 0.00 54.13 55.72 1r44 s LEU 134 Cb -0.10 -3.62 -0.02 0.00 0.03 0.00 0.00 46.19 42.47 1r44 s LEU 134 CO 0.45 -0.41 1.20 -0.69 0.23 0.00 0.00 176.35 177.13 1r44 s VAL 135 N -0.56 4.31 0.03 -1.59 1.01 -0.85 -4.78 120.40 117.96 1r44 s VAL 135 Ca 0.51 1.61 -0.30 0.00 0.00 0.00 0.00 61.98 63.80 1r44 s VAL 135 Cb -0.36 -4.04 -0.07 0.00 0.00 0.00 0.00 36.38 31.91 1r44 s VAL 135 CO 0.43 -0.05 1.64 -2.16 0.00 0.00 0.00 175.10 174.96 1r44 s PRO 136 N 2.66 4.20 0.00 2.72 0.04 -1.26 -4.83 135.00 138.53 1r44 s PRO 136 Ca 0.55 2.28 0.07 0.00 0.04 0.00 0.00 61.00 63.93 1r44 s PRO 136 Cb -0.23 -3.71 0.01 0.00 0.04 0.00 0.00 34.50 30.61 1r44 s PRO 136 CO 0.19 -0.75 0.53 -1.33 0.04 0.00 0.00 177.00 175.67 1r44 n MET 137 N 6.00 2.01 0.00 4.56 2.81 -1.26 -4.30 117.12 126.94 1r44 n MET 137 Ca 0.16 -0.54 0.00 0.00 -1.81 0.00 0.00 57.70 55.51 1r44 n MET 137 Cb 0.41 -0.99 0.00 0.00 -0.71 0.00 0.00 33.22 31.93 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 3.06 3.15 3.03 0.00 -1.26 -4.78 105.19 109.08 1r44 n GLY 138 Ca 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.96 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 -0.20 0.17 0.59 1.61 1.04 -1.26 -5.02 113.70 110.64 1r44 s SER 139 Ca 0.00 -0.60 -0.10 0.00 0.48 0.00 0.00 55.95 55.74 1r44 s SER 139 Cb 0.00 0.27 -0.04 0.00 0.10 0.00 0.00 66.02 66.35 1r44 s SER 139 CO 0.00 -0.60 0.98 -0.60 0.98 0.00 0.00 173.24 174.00 1r44 s ARG 140 N -3.17 3.55 0.18 4.02 3.52 -1.26 -4.98 118.95 120.82 1r44 s ARG 140 Ca -0.00 0.61 -0.33 0.00 -0.13 0.00 0.00 55.73 55.88 1r44 s ARG 140 Cb 0.02 -2.14 -0.14 0.00 -1.56 0.00 0.00 34.95 31.12 1r44 s ARG 140 CO -0.07 -0.51 1.48 0.34 -0.81 0.00 0.00 175.30 175.73 1r44 n PHE 141 N -2.65 2.13 -2.65 5.12 7.35 -1.26 -1.55 117.46 123.95 1r44 n PHE 141 Ca 0.05 0.38 -0.18 0.00 -0.76 0.00 0.00 57.45 56.93 1r44 n PHE 141 Cb 0.54 -2.48 0.01 0.00 0.35 0.00 0.00 39.48 37.90 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 2.82 -5.31 0.19 -2.13 8.00 -1.26 -4.95 116.55 113.91 1r44 n ASP 142 Ca 0.15 -0.14 0.05 0.00 0.71 0.00 0.00 54.79 55.56 1r44 n ASP 142 Cb 0.29 -4.25 0.38 0.00 -0.02 0.00 0.00 41.12 37.52 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 -0.66 0.00 -4.89 1.24 3.57 -1.50 -3.44 116.94 111.26 1r44 h PHE 143 Ca -0.44 0.00 -0.28 0.00 3.53 0.00 0.00 57.97 60.79 1r44 h PHE 143 Cb 1.31 0.00 0.13 0.00 2.79 0.00 0.00 35.95 40.18 1r44 h PHE 143 CO 0.45 0.36 -0.59 -1.33 -2.23 0.00 0.00 178.31 174.97 1r44 n MET 144 N -3.74 -5.53 -3.77 1.11 2.81 -1.25 -4.11 117.12 102.64 1r44 n MET 144 Ca -0.01 0.67 -0.10 0.00 -1.81 0.00 0.00 57.70 56.45 1r44 n MET 144 Cb 0.45 -5.18 -0.05 0.00 -0.71 0.00 0.00 33.22 27.73 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 -3.89 -0.18 0.44 7.83 2.15 -1.26 -4.71 116.67 117.06 1r44 s ASP 145 Ca 0.11 -0.53 0.30 0.00 0.43 0.00 0.00 52.55 52.86 1r44 s ASP 145 Cb -0.05 0.52 1.47 0.00 -0.30 0.00 0.00 42.92 44.56 1r44 s ASP 145 CO 0.58 -0.96 1.91 -0.33 -0.17 0.00 0.00 175.17 176.20 1r44 h GLU 146 N 2.33 0.00 -0.06 4.34 5.08 -1.93 -1.20 114.58 123.13 1r44 h GLU 146 Ca -0.31 0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 58.00 1r44 h GLU 146 Cb 1.25 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.49 1r44 h GLU 146 CO 0.42 0.00 -0.23 -0.09 -1.00 0.00 0.00 179.01 178.11 1r44 h ARG 147 N 0.00 0.10 0.00 2.33 9.65 -1.95 -2.58 114.38 121.93 1r44 h ARG 147 Ca 0.00 -0.03 0.00 0.00 -1.10 0.00 0.00 59.98 58.85 1r44 h ARG 147 Cb 0.20 -0.01 0.00 0.00 -1.39 0.00 0.00 29.97 28.77 1r44 h ARG 147 CO 0.00 0.33 0.00 0.43 2.80 0.00 0.00 179.97 183.53 1r44 n SER 148 N -4.22 0.48 -4.76 -3.80 7.64 -0.45 -4.78 113.62 103.73 1r44 n SER 148 Ca -0.02 0.56 -0.39 0.00 1.01 0.00 0.00 58.87 60.04 1r44 n SER 148 Cb 0.31 -0.69 0.03 0.00 -1.01 0.00 0.00 64.21 62.86 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 -3.10 2.41 0.21 1.43 3.76 -0.97 -1.38 115.29 117.64 1r44 s HIS 149 Ca 0.10 1.36 -0.11 0.00 -0.15 0.00 0.00 55.06 56.27 1r44 s HIS 149 Cb 0.13 -3.79 0.15 0.00 1.11 0.00 0.00 32.58 30.19 1r44 s HIS 149 CO 0.51 -2.74 1.88 0.45 -0.85 0.00 0.00 174.74 173.98 1r44 h HIS 150 N 1.79 0.92 -0.00 1.40 3.86 -0.58 -2.60 115.15 119.94 1r44 h HIS 150 Ca -0.51 0.02 0.00 0.00 -1.16 0.00 0.00 60.37 58.73 1r44 h HIS 150 Cb 1.28 -0.31 0.00 0.00 1.06 0.00 0.00 27.41 29.44 1r44 h HIS 150 CO 0.48 0.58 0.00 0.00 0.86 0.00 0.00 177.93 179.85 1r44 n ALA 151 N -2.30 2.67 -1.67 2.45 0.00 -1.26 -4.95 120.51 115.44 1r44 n ALA 151 Ca 0.07 -0.22 -0.41 0.00 0.00 0.00 0.00 53.44 52.89 1r44 n ALA 151 Cb 0.02 -1.45 0.02 0.00 0.00 0.00 0.00 19.45 18.04 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 -0.84 0.94 -2.79 0.00 0.00 -0.98 -5.04 120.51 111.80 1r44 n ALA 152 Ca 0.22 0.22 -0.21 0.00 0.00 0.00 0.00 53.44 53.67 1r44 n ALA 152 Cb 0.13 -2.21 -0.03 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 -0.68 5.72 0.00 0.00 4.22 -1.26 -4.55 114.94 118.38 1r44 s ASN 153 Ca 0.64 -0.20 0.00 0.00 -2.14 0.00 0.00 52.86 51.16 1r44 s ASN 153 Cb -0.50 -1.45 0.00 0.00 1.28 0.00 0.00 41.25 40.58 1r44 s ASN 153 CO 0.56 -0.12 0.00 0.61 -2.04 0.00 0.00 177.10 176.11 1r44 n GLY 154 N -1.30 0.76 3.19 0.45 0.00 -1.26 -4.87 105.19 102.17 1r44 n GLY 154 Ca -0.07 -0.29 -0.26 0.00 0.00 0.00 0.00 46.02 45.40 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 1.52 1.19 -0.61 1.09 -1.26 -5.10 121.20 116.04 1r44 s ILE 155 Ca 0.00 -0.81 -0.16 0.00 -1.10 0.00 0.00 60.65 58.57 1r44 s ILE 155 Cb 0.00 -1.28 0.28 0.00 -1.06 0.00 0.00 42.46 40.41 1r44 s ILE 155 CO 0.00 0.43 1.04 -0.94 -0.10 0.00 0.00 174.94 175.38 1r44 s SER 156 N -0.35 0.90 0.30 3.58 1.04 -1.26 -4.72 113.70 113.19 1r44 s SER 156 Ca 0.05 1.04 0.04 0.00 0.48 0.00 0.00 55.95 57.56 1r44 s SER 156 Cb -0.08 -1.57 0.49 0.00 0.10 0.00 0.00 66.02 64.96 1r44 s SER 156 CO -0.00 -4.18 1.78 0.00 0.98 0.00 0.00 173.24 171.82 1r44 h ASN 158 N 0.44 -0.02 -0.28 0.00 2.35 -1.96 -0.85 115.58 115.26 1r44 h ASN 158 Ca 0.08 -0.50 0.05 0.00 -0.55 0.00 0.00 56.30 55.37 1r44 h ASN 158 Cb 0.54 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 38.87 1r44 h ASN 158 CO 0.04 0.50 -0.01 -0.33 -1.65 0.00 0.00 177.43 175.98 1r44 h GLU 159 N -0.54 0.07 -0.79 0.81 5.08 -1.73 0.47 114.58 117.95 1r44 h GLU 159 Ca -0.00 -0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1r44 h GLU 159 Cb 0.52 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.71 1r44 h GLU 159 CO 0.00 0.05 0.51 0.00 -1.00 0.00 0.00 179.01 178.57 1r44 h ALA 160 N 1.24 1.41 -0.33 3.43 0.00 -1.24 -1.43 119.26 122.35 1r44 h ALA 160 Ca 0.13 -0.07 -0.13 0.00 0.00 0.00 0.00 54.91 54.85 1r44 h ALA 160 Cb 0.18 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1r44 h ALA 160 CO -0.23 0.54 -0.33 0.37 0.00 0.00 0.00 179.25 179.60 1r44 h GLN 161 N 1.08 0.72 -0.58 0.00 4.15 -0.08 -2.02 115.11 118.38 1r44 h GLN 161 Ca 0.29 -0.34 -0.08 0.00 0.77 0.00 0.00 58.65 59.29 1r44 h GLN 161 Cb -0.10 -0.01 -0.02 0.00 0.21 0.00 0.00 27.48 27.56 1r44 h GLN 161 CO -0.06 0.95 0.05 -0.91 -1.93 0.00 0.00 178.83 176.93 1r44 h ASN 162 N 0.61 0.96 -0.84 -0.69 2.35 0.43 -0.37 115.58 118.03 1r44 h ASN 162 Ca 0.07 -0.28 -0.03 0.00 -0.55 0.00 0.00 56.30 55.50 1r44 h ASN 162 Cb 0.85 -0.26 -0.04 0.00 0.05 0.00 0.00 38.32 38.92 1r44 h ASN 162 CO 0.07 1.00 0.41 0.03 -1.65 0.00 0.00 177.43 177.29 1r44 h ARG 163 N 0.88 1.21 -0.61 0.81 3.08 -1.15 -1.43 114.38 117.17 1r44 h ARG 163 Ca 0.17 -0.17 -0.05 0.00 0.07 0.00 0.00 59.98 60.00 1r44 h ARG 163 Cb 0.48 -0.22 -0.03 0.00 0.08 0.00 0.00 29.97 30.28 1r44 h ARG 163 CO 0.02 0.92 0.19 0.00 -1.07 0.00 0.00 179.97 180.03 1r44 h ARG 164 N 1.20 0.91 -0.42 0.04 3.08 -0.92 -1.15 114.38 117.12 1r44 h ARG 164 Ca 0.29 -0.17 -0.13 0.00 0.07 0.00 0.00 59.98 60.04 1r44 h ARG 164 Cb 0.11 -0.14 -0.01 0.00 0.08 0.00 0.00 29.97 30.00 1r44 h ARG 164 CO -0.04 0.79 -0.25 0.00 -1.07 0.00 0.00 179.97 179.40 1r44 h ARG 165 N 0.89 0.88 0.03 0.04 3.08 -0.49 0.26 114.38 119.06 1r44 h ARG 165 Ca 0.20 -0.38 -0.00 0.00 0.07 0.00 0.00 59.98 59.87 1r44 h ARG 165 Cb 0.26 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.28 1r44 h ARG 165 CO -0.01 1.02 -0.01 1.25 -1.07 0.00 0.00 179.97 181.15 1r44 h LEU 166 N 0.75 -0.03 -0.51 3.04 6.46 -1.06 -1.69 115.31 122.27 1r44 h LEU 166 Ca 0.09 -0.14 0.05 0.00 -0.12 0.00 0.00 57.88 57.77 1r44 h LEU 166 Cb 0.80 0.01 -0.05 0.00 -0.73 0.00 0.00 40.66 40.69 1r44 h LEU 166 CO 0.07 0.12 0.23 -0.09 -0.62 0.00 0.00 178.44 178.14 1r44 h ARG 167 N -0.18 0.44 -0.56 1.25 2.43 -1.10 -0.81 114.38 115.85 1r44 h ARG 167 Ca -0.00 -0.03 -0.07 0.00 -0.81 0.00 0.00 59.98 59.07 1r44 h ARG 167 Cb 0.17 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 29.60 1r44 h ARG 167 CO 0.01 0.29 0.08 1.03 -1.51 0.00 0.00 179.97 179.86 1r44 h SER 168 N 0.45 0.85 -0.70 -3.80 0.87 -0.84 0.33 113.55 110.72 1r44 h SER 168 Ca 0.23 -0.19 -0.04 0.00 -1.23 0.00 0.00 61.79 60.56 1r44 h SER 168 Cb 0.18 -0.22 -0.03 0.00 -0.44 0.00 0.00 62.40 61.89 1r44 h SER 168 CO -0.19 0.87 0.27 0.40 -0.53 0.00 0.00 176.83 177.65 1r44 h ILE 169 N 0.85 1.25 -0.03 2.23 2.04 -0.62 -1.10 117.51 122.12 1r44 h ILE 169 Ca 0.17 -0.79 -0.03 0.00 1.00 0.00 0.00 64.86 65.20 1r44 h ILE 169 Cb 0.40 0.46 0.00 0.00 -0.74 0.00 0.00 36.82 36.94 1r44 h ILE 169 CO 0.01 0.32 -0.11 0.24 0.00 0.00 0.00 178.15 178.61 1r44 h MET 170 N 1.00 0.14 -0.79 2.37 2.86 -0.64 -3.03 114.93 116.84 1r44 h MET 170 Ca 0.23 -0.10 0.01 0.00 -2.06 0.00 0.00 59.70 57.78 1r44 h MET 170 Cb 0.23 0.02 -0.04 0.00 0.06 0.00 0.00 31.60 31.87 1r44 h MET 170 CO -0.02 0.73 0.52 0.93 1.06 0.00 0.00 176.91 180.13 1r44 h GLU 171 N -0.43 1.03 0.00 1.72 5.08 -0.35 -0.13 114.58 121.51 1r44 h GLU 171 Ca -0.00 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.29 1r44 h GLU 171 Cb 0.74 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 29.75 1r44 h GLU 171 CO 0.02 0.68 0.00 0.09 -1.00 0.00 0.00 179.01 178.81 1r44 n ASN 172 N -4.42 0.00 -0.03 1.42 3.02 -0.42 -3.09 115.26 111.74 1r44 n ASN 172 Ca 0.09 -0.70 0.03 0.00 -0.03 0.00 0.00 54.58 53.97 1r44 n ASN 172 Cb 0.03 -0.02 0.05 0.00 -0.61 0.00 0.00 39.78 39.22 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 -1.02 1.99 0.00 6.41 7.64 -0.17 -4.97 113.62 123.50 1r44 n SER 173 Ca 0.18 -2.32 0.00 0.00 1.01 0.00 0.00 58.87 57.74 1r44 n SER 173 Cb 0.09 -0.15 0.00 0.00 -1.01 0.00 0.00 64.21 63.14 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 -0.78 1.15 3.68 0.23 0.00 -1.09 -4.75 105.19 103.64 1r44 n GLY 174 Ca 0.05 -0.16 -0.23 0.00 0.00 0.00 0.00 46.02 45.68 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 2.79 -0.08 1.61 0.40 -0.56 -0.82 117.98 119.32 1r44 s PHE 175 Ca 0.00 -0.19 0.03 0.00 -0.60 0.00 0.00 56.93 56.17 1r44 s PHE 175 Cb 0.00 -1.25 -0.02 0.00 0.51 0.00 0.00 43.02 42.27 1r44 s PHE 175 CO 0.00 0.59 -0.17 -2.00 0.70 0.00 0.00 175.22 174.34 1r44 s GLU 176 N -3.66 2.84 0.70 0.44 2.56 0.18 -3.96 118.70 117.80 1r44 s GLU 176 Ca 0.31 -0.76 -0.10 0.00 0.00 0.00 0.00 54.97 54.42 1r44 s GLU 176 Cb -0.07 -2.40 0.16 0.00 2.00 0.00 0.00 34.13 33.82 1r44 s GLU 176 CO 0.21 0.40 0.96 0.00 -0.56 0.00 0.00 175.26 176.26 1r44 n ALA 177 N 2.96 -0.91 -3.70 6.30 0.00 -1.26 -1.30 120.51 122.59 1r44 n ALA 177 Ca -0.18 -1.34 -0.15 0.00 0.00 0.00 0.00 53.44 51.77 1r44 n ALA 177 Cb 0.52 -0.01 -0.14 0.00 0.00 0.00 0.00 19.45 19.82 1r44 n ALA 177 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.50 177.03 1r44 s TYR 178 N -3.03 -0.23 0.35 0.00 5.04 -1.22 -4.83 117.35 113.43 1r44 s TYR 178 Ca 0.56 0.64 0.05 0.00 -2.44 0.00 0.00 57.07 55.87 1r44 s TYR 178 Cb -0.02 -0.12 0.70 0.00 0.35 0.00 0.00 41.96 42.87 1r44 s TYR 178 CO 0.39 -0.24 1.93 0.66 -1.34 0.00 0.00 175.55 176.95 1r44 h SER 179 N 7.77 0.72 1.22 4.32 4.64 -1.98 -2.98 113.55 127.27 1r44 h SER 179 Ca -0.28 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.05 1r44 h SER 179 Cb 1.13 -0.14 0.00 0.00 -0.31 0.00 0.00 62.40 63.08 1r44 h SER 179 CO 0.28 0.45 -0.03 0.18 -0.87 0.00 0.00 176.83 176.83 1r44 n LEU 180 N -4.50 0.44 -3.59 5.97 4.77 -1.26 0.14 117.00 118.98 1r44 n LEU 180 Ca 0.13 0.52 -0.24 0.00 -0.03 0.00 0.00 56.01 56.39 1r44 n LEU 180 Cb 0.27 -0.39 -0.16 0.00 -2.33 0.00 0.00 43.42 40.80 1r44 n LEU 180 CO 0.33 -0.09 -0.30 -1.61 -1.33 0.00 0.00 177.39 174.39 1r44 s GLU 181 N -3.06 0.08 0.60 3.23 2.02 -1.12 -3.30 118.70 117.16 1r44 s GLU 181 Ca 0.12 0.02 0.40 0.00 0.02 0.00 0.00 54.97 55.53 1r44 s GLU 181 Cb 0.15 -1.59 2.03 0.00 0.10 0.00 0.00 34.13 34.82 1r44 s GLU 181 CO 0.57 -0.64 2.21 0.11 0.02 0.00 0.00 175.26 177.53 1r44 h TRP 182 N 8.39 0.00 0.00 1.61 5.08 -1.42 -2.74 115.95 126.87 1r44 h TRP 182 Ca -0.15 0.00 0.00 0.00 1.08 0.00 0.00 58.89 59.82 1r44 h TRP 182 Cb 1.15 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 27.31 1r44 h TRP 182 CO 0.17 0.00 -0.66 -2.67 -1.28 0.00 0.00 178.44 174.00 1r44 n TRP 183 N -3.01 0.23 -3.30 0.12 2.14 -1.26 -4.85 117.44 107.51 1r44 n TRP 183 Ca -0.02 0.07 -0.38 0.00 2.07 0.00 0.00 57.50 59.24 1r44 n TRP 183 Cb 0.14 -0.41 -0.06 0.00 -0.81 0.00 0.00 31.31 30.17 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 -3.09 3.56 -0.09 -2.67 2.46 -1.03 -2.05 115.29 112.37 1r44 s HIS 184 Ca 0.08 0.97 -0.06 0.00 0.47 0.00 0.00 55.06 56.51 1r44 s HIS 184 Cb 0.15 -2.55 0.03 0.00 -0.13 0.00 0.00 32.58 30.09 1r44 s HIS 184 CO 0.73 0.23 0.23 0.71 -2.47 0.00 0.00 174.74 174.17 1r44 s TYR 185 N 0.36 -0.28 0.05 3.88 1.51 -0.64 -3.40 117.35 118.83 1r44 s TYR 185 Ca 0.27 0.68 0.09 0.00 -1.01 0.00 0.00 57.07 57.10 1r44 s TYR 185 Cb -0.16 0.06 -0.03 0.00 -0.11 0.00 0.00 41.96 41.72 1r44 s TYR 185 CO 0.12 -0.17 -0.26 0.08 -1.11 0.00 0.00 175.55 174.21 1r44 s VAL 186 N 0.71 2.18 0.20 0.71 1.01 -0.42 -0.31 120.40 124.48 1r44 s VAL 186 Ca -0.05 -1.39 -0.31 0.00 0.00 0.00 0.00 61.98 60.23 1r44 s VAL 186 Cb -0.06 -1.85 -0.10 0.00 0.00 0.00 0.00 36.38 34.36 1r44 s VAL 186 CO -0.04 0.36 1.53 -0.22 0.00 0.00 0.00 175.10 176.72 1r44 s LEU 187 N -1.27 4.37 0.09 3.92 2.96 -0.29 0.49 118.68 128.96 1r44 s LEU 187 Ca 0.12 2.64 -0.22 0.00 -0.22 0.00 0.00 54.13 56.45 1r44 s LEU 187 Cb -0.10 -3.60 -0.12 0.00 0.50 0.00 0.00 46.19 42.86 1r44 s LEU 187 CO 0.02 -0.79 1.71 -0.09 -1.32 0.00 0.00 176.35 175.88 1r44 h ARG 188 N 6.16 0.11 -3.39 1.98 2.43 -1.28 -3.31 114.38 117.09 1r44 h ARG 188 Ca -0.44 -0.01 -0.65 0.00 -0.81 0.00 0.00 59.98 58.07 1r44 h ARG 188 Cb 1.21 -0.02 -0.40 0.00 -0.42 0.00 0.00 29.97 30.34 1r44 h ARG 188 CO 0.87 0.13 -0.54 -0.51 -1.51 0.00 0.00 179.97 178.40 1r44 s ASP 189 N -5.33 4.65 0.16 -3.80 1.01 -1.26 -5.03 116.67 107.06 1r44 s ASP 189 Ca -0.13 -3.10 -0.15 0.00 0.71 0.00 0.00 52.55 49.88 1r44 s ASP 189 Cb 0.07 -1.70 -0.07 0.00 1.01 0.00 0.00 42.92 42.22 1r44 s ASP 189 CO 0.68 -0.25 0.58 -1.83 0.21 0.00 0.00 175.17 174.56 1r44 s GLU 190 N -0.41 4.02 0.52 8.23 -1.05 -1.25 -5.00 118.70 123.77 1r44 s GLU 190 Ca 0.18 0.55 0.22 0.00 -0.15 0.00 0.00 54.97 55.78 1r44 s GLU 190 Cb -0.22 -2.92 1.41 0.00 -0.44 0.00 0.00 34.13 31.96 1r44 s GLU 190 CO -0.03 0.46 2.12 -1.00 0.95 0.00 0.00 175.26 177.77 1r44 h PRO 191 N 3.53 0.00 -2.03 -4.83 0.13 -1.95 -3.34 132.00 123.52 1r44 h PRO 191 Ca -0.48 0.00 -0.55 0.00 -0.87 0.00 0.00 66.00 64.09 1r44 h PRO 191 Cb 1.19 0.00 -0.40 0.00 0.13 0.00 0.00 31.00 31.93 1r44 h PRO 191 CO 0.66 0.08 -1.06 0.66 -0.23 0.00 0.00 178.00 178.10 1r44 n TYR 192 N -4.06 0.24 -1.12 1.56 4.02 -1.26 -5.07 117.16 111.46 1r44 n TYR 192 Ca -0.03 -3.67 -0.30 0.00 -0.01 0.00 0.00 57.90 53.89 1r44 n TYR 192 Cb 0.16 -0.39 0.14 0.00 -0.02 0.00 0.00 39.34 39.24 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 -1.57 1.29 0.00 -0.72 0.04 -1.26 -3.25 135.00 129.53 1r44 s PRO 193 Ca 0.37 0.96 0.00 0.00 0.04 0.00 0.00 61.00 62.37 1r44 s PRO 193 Cb 0.20 -1.80 0.00 0.00 0.04 0.00 0.00 34.50 32.94 1r44 s PRO 193 CO -0.10 -2.26 0.00 0.09 0.04 0.00 0.00 177.00 174.77 1r44 n ASN 194 N -3.92 0.00 -4.31 6.66 3.02 -1.26 -4.92 115.26 110.53 1r44 n ASN 194 Ca 0.08 0.00 -0.36 0.00 -0.03 0.00 0.00 54.58 54.26 1r44 n ASN 194 Cb 0.54 -1.44 -0.13 0.00 -0.61 0.00 0.00 39.78 38.15 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 -2.36 4.86 -0.34 6.41 0.01 -1.20 -5.07 113.70 116.01 1r44 s SER 195 Ca 0.00 -0.70 -0.01 0.00 1.31 0.00 0.00 55.95 56.55 1r44 s SER 195 Cb 0.00 -1.82 0.08 0.00 0.21 0.00 0.00 66.02 64.49 1r44 s SER 195 CO 0.00 -0.15 0.06 -0.31 0.41 0.00 0.00 173.24 173.25 1r44 s TYR 196 N 1.46 3.45 0.58 2.43 1.51 -1.26 -3.78 117.35 121.75 1r44 s TYR 196 Ca 0.02 -2.27 -0.10 0.00 -1.01 0.00 0.00 57.07 53.71 1r44 s TYR 196 Cb -0.17 -2.59 -0.04 0.00 -0.11 0.00 0.00 41.96 39.06 1r44 s TYR 196 CO 0.00 -0.89 0.97 -0.06 -1.11 0.00 0.00 175.55 174.47 1r44 s PHE 197 N 1.15 3.61 -0.06 2.71 0.40 0.79 -4.88 117.98 121.69 1r44 s PHE 197 Ca 0.01 1.19 0.23 0.00 -0.60 0.00 0.00 56.93 57.76 1r44 s PHE 197 Cb -0.21 -2.63 0.41 0.00 0.51 0.00 0.00 43.02 41.11 1r44 s PHE 197 CO -0.04 -0.59 1.15 -3.47 0.70 0.00 0.00 175.22 172.98 1r44 n ASP 198 N -2.60 0.92 -4.82 1.36 2.03 -1.26 -1.71 116.55 110.46 1r44 n ASP 198 Ca 0.05 -2.01 -0.34 0.00 0.52 0.00 0.00 54.79 53.01 1r44 n ASP 198 Cb 0.54 -0.27 -0.07 0.00 -0.72 0.00 0.00 41.12 40.60 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 -0.72 3.40 0.61 -0.67 -0.12 -1.26 -4.81 117.98 114.42 1r44 s PHE 199 Ca 0.30 1.49 -0.16 0.00 -0.05 0.00 0.00 56.93 58.51 1r44 s PHE 199 Cb 0.35 -2.74 -0.02 0.00 -0.63 0.00 0.00 43.02 39.97 1r44 s PHE 199 CO -0.13 0.03 1.08 -2.14 -0.05 0.00 0.00 175.22 174.01 1r44 s PRO 200 N -2.89 3.13 -0.71 1.99 0.02 -1.26 -4.56 135.00 130.72 1r44 s PRO 200 Ca 0.57 1.29 -0.26 0.00 0.02 0.00 0.00 61.00 62.62 1r44 s PRO 200 Cb -0.11 -2.00 0.04 0.00 0.02 0.00 0.00 34.50 32.45 1r44 s PRO 200 CO 0.16 -0.97 1.20 0.08 -0.33 0.00 0.00 177.00 177.14 1r44 s VAL 201 N -2.38 3.88 0.00 3.83 1.01 0.27 -4.97 120.40 122.04 1r44 s VAL 201 Ca 0.65 0.26 0.00 0.00 0.00 0.00 0.00 61.98 62.90 1r44 s VAL 201 Cb -0.18 -4.85 0.00 0.00 0.00 0.00 0.00 36.38 31.35 1r44 s VAL 201 CO 0.38 -1.73 0.00 1.17 0.00 0.00 0.00 175.10 174.92