#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rja s GLU 2 N 0.00 0.20 0.04 1.43 2.12 -1.26 -5.04 118.70 116.18 1rja s GLU 2 Ca 0.00 -0.17 0.00 0.00 0.36 0.00 0.00 54.97 55.16 1rja s GLU 2 Cb 0.00 -0.00 -0.26 0.00 0.26 0.00 0.00 34.13 34.13 1rja s GLU 2 CO 0.00 -0.25 0.97 -1.00 -0.54 0.00 0.00 175.26 174.44 1rja h PRO 3 N 4.48 0.18 -4.40 4.30 0.13 -1.80 0.97 132.00 135.85 1rja h PRO 3 Ca -0.01 -0.30 0.01 0.00 -0.87 0.00 0.00 66.00 64.82 1rja h PRO 3 Cb 1.18 0.11 -0.09 0.00 0.13 0.00 0.00 31.00 32.34 1rja h PRO 3 CO -0.10 1.04 -1.10 1.87 -0.23 0.00 0.00 178.00 179.48 1rja n TRP 4 N -3.40 -3.16 -2.81 1.56 -0.00 -1.26 -3.67 117.44 104.69 1rja n TRP 4 Ca -0.12 1.80 -0.35 0.00 -0.00 0.00 0.00 57.50 58.84 1rja n TRP 4 Cb 1.02 -3.23 -0.07 0.00 -0.00 0.00 0.00 31.31 29.03 1rja n TRP 4 CO 0.00 0.00 0.00 -0.59 -0.00 0.00 0.00 177.69 177.10 1rja s PHE 5 N -0.53 3.50 0.21 5.87 -0.12 -1.26 -3.00 117.98 122.65 1rja s PHE 5 Ca -0.19 1.68 0.08 0.00 -0.05 0.00 0.00 56.93 58.45 1rja s PHE 5 Cb 0.01 -2.87 -0.04 0.00 -0.63 0.00 0.00 43.02 39.49 1rja s PHE 5 CO 0.56 0.05 0.04 0.12 -0.05 0.00 0.00 175.22 175.95 1rja s PHE 6 N -1.90 2.87 -0.48 3.49 2.19 0.50 -4.83 117.98 119.82 1rja s PHE 6 Ca 0.56 -0.15 0.22 0.00 0.33 0.00 0.00 56.93 57.89 1rja s PHE 6 Cb -0.14 -1.34 -0.16 0.00 -1.31 0.00 0.00 43.02 40.08 1rja s PHE 6 CO 0.18 0.55 0.81 0.41 1.83 0.00 0.00 175.22 179.00 1rja n GLY 7 N -0.54 -1.10 2.73 13.12 0.00 -1.26 -4.44 105.19 113.71 1rja n GLY 7 Ca -0.08 -0.48 -0.06 0.00 0.00 0.00 0.00 46.02 45.40 1rja n GLY 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rja s ILE 9 N 0.68 2.40 0.63 0.00 -4.36 -1.26 -5.12 121.20 114.16 1rja s ILE 9 Ca 0.30 -0.87 -0.11 0.00 -0.26 0.00 0.00 60.65 59.71 1rja s ILE 9 Cb 0.16 -1.98 -0.03 0.00 1.25 0.00 0.00 42.46 41.86 1rja s ILE 9 CO -0.16 0.53 1.04 -0.44 0.24 0.00 0.00 174.94 176.15 1rja s SER 10 N 0.70 6.05 0.62 4.36 0.01 -1.26 -4.87 113.70 119.32 1rja s SER 10 Ca -0.09 1.33 0.42 0.00 1.31 0.00 0.00 55.95 58.92 1rja s SER 10 Cb -0.16 -2.33 2.27 0.00 0.21 0.00 0.00 66.02 66.00 1rja s SER 10 CO 0.01 -0.97 2.28 -0.09 0.41 0.00 0.00 173.24 174.89 1rja h ARG 11 N -0.37 0.00 0.08 12.44 2.43 -2.00 -0.45 114.38 126.51 1rja h ARG 11 Ca -0.44 0.00 -0.25 0.00 -0.81 0.00 0.00 59.98 58.48 1rja h ARG 11 Cb 1.21 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.75 1rja h ARG 11 CO 0.62 0.00 -1.15 0.77 -1.51 0.00 0.00 179.97 178.70 1rja h SER 12 N 0.00 0.28 0.13 -3.80 0.02 -2.00 -3.07 113.55 105.10 1rja h SER 12 Ca 0.00 -0.29 -0.28 0.00 -0.84 0.00 0.00 61.79 60.38 1rja h SER 12 Cb 0.02 -0.09 0.03 0.00 0.14 0.00 0.00 62.40 62.49 1rja h SER 12 CO 0.00 1.23 -1.18 -0.33 -1.14 0.00 0.00 176.83 175.41 1rja h GLU 13 N 0.05 0.57 -0.28 3.45 5.08 -1.47 -3.00 114.58 118.97 1rja h GLU 13 Ca -0.09 -0.79 -0.01 0.00 -1.00 0.00 0.00 59.36 57.48 1rja h GLU 13 Cb 1.89 0.26 -0.01 0.00 0.50 0.00 0.00 28.75 31.39 1rja h GLU 13 CO 0.18 1.35 0.15 0.00 -1.00 0.00 0.00 179.01 179.69 1rja h ALA 14 N 0.25 0.36 -0.77 3.43 0.00 -1.48 1.87 119.26 122.93 1rja h ALA 14 Ca -0.18 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 54.66 1rja h ALA 14 Cb 1.87 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 19.51 1rja h ALA 14 CO 0.22 -0.11 0.48 0.28 0.00 0.00 0.00 179.25 180.13 1rja h VAL 15 N 0.34 1.21 0.00 0.00 2.07 -1.64 0.83 116.25 119.06 1rja h VAL 15 Ca 0.10 -0.44 0.00 0.00 0.82 0.00 0.00 66.70 67.18 1rja h VAL 15 Cb 0.07 0.12 0.00 0.00 -1.52 0.00 0.00 31.29 29.96 1rja h VAL 15 CO -0.02 0.22 -0.28 0.03 0.02 0.00 0.00 177.57 177.54 1rja h ARG 16 N 1.05 0.00 0.15 1.57 3.08 -1.34 -2.62 114.38 116.27 1rja h ARG 16 Ca 0.28 0.00 -0.24 0.00 0.07 0.00 0.00 59.98 60.09 1rja h ARG 16 Cb -0.06 0.00 0.02 0.00 0.08 0.00 0.00 29.97 30.00 1rja h ARG 16 CO -0.05 0.00 -1.11 -0.09 -1.07 0.00 0.00 179.97 177.65 1rja h ARG 17 N 0.00 0.31 -0.57 0.04 2.43 0.37 -2.10 114.38 114.87 1rja h ARG 17 Ca 0.00 -0.53 -0.10 0.00 -0.81 0.00 0.00 59.98 58.54 1rja h ARG 17 Cb 0.94 0.20 -0.02 0.00 -0.42 0.00 0.00 29.97 30.66 1rja h ARG 17 CO 0.00 1.25 -0.04 -0.07 -1.51 0.00 0.00 179.97 179.61 1rja h LEU 18 N -0.28 1.00 -0.86 3.80 -0.00 0.57 -2.70 115.31 116.83 1rja h LEU 18 Ca -0.21 -0.29 -0.03 0.00 -0.00 0.00 0.00 57.88 57.34 1rja h LEU 18 Cb 1.75 -0.27 -0.00 0.00 -0.00 0.00 0.00 40.66 42.14 1rja h LEU 18 CO 0.14 1.07 -0.14 1.56 -0.00 0.00 0.00 178.44 181.06 1rja h GLN 19 N 0.92 0.00 -6.18 1.13 4.20 -1.57 -3.42 115.11 110.19 1rja h GLN 19 Ca 0.16 0.00 -0.52 0.00 0.06 0.00 0.00 58.65 58.35 1rja h GLN 19 Cb 0.58 0.00 0.24 0.00 0.30 0.00 0.00 27.48 28.61 1rja h GLN 19 CO 0.03 0.14 -1.91 0.00 -0.67 0.00 0.00 178.83 176.43 1rja n ALA 20 N -2.16 -5.09 0.91 3.87 0.00 -0.79 -4.81 120.51 112.44 1rja n ALA 20 Ca 0.01 -0.99 0.04 0.00 0.00 0.00 0.00 53.44 52.50 1rja n ALA 20 Cb 0.45 -1.15 0.13 0.00 0.00 0.00 0.00 19.45 18.87 1rja n ALA 20 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1rja n GLU 21 N 1.42 1.85 0.00 0.00 0.00 -1.26 -3.15 120.64 119.50 1rja n GLU 21 Ca -0.01 -1.02 0.11 0.00 0.00 0.00 0.00 57.16 56.24 1rja n GLU 21 Cb 0.63 -1.37 -0.01 0.00 0.00 0.00 0.00 31.44 30.69 1rja n GLU 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1rja n GLY 22 N 0.73 -1.09 3.52 -1.84 0.00 -1.26 -4.86 105.19 100.40 1rja n GLY 22 Ca 0.09 -0.51 -0.37 0.00 0.00 0.00 0.00 46.02 45.23 1rja n GLY 22 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1rja s ASN 23 N -3.13 5.60 -0.94 1.61 -0.87 -1.19 -4.65 114.94 111.38 1rja s ASN 23 Ca 0.08 -0.10 -0.00 0.00 -1.57 0.00 0.00 52.86 51.27 1rja s ASN 23 Cb 0.16 -2.03 0.31 0.00 -0.02 0.00 0.00 41.25 39.67 1rja s ASN 23 CO 0.82 -0.04 1.41 0.00 -2.57 0.00 0.00 177.10 176.72 1rja n ALA 24 N 4.96 5.22 -1.70 0.60 0.00 -1.26 -4.94 120.51 123.39 1rja n ALA 24 Ca -0.15 -4.73 0.00 0.00 0.00 0.00 0.00 53.44 48.56 1rja n ALA 24 Cb 0.52 -1.88 0.00 0.00 0.00 0.00 0.00 19.45 18.09 1rja n ALA 24 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1rja n THR 25 N 0.64 -4.85 0.00 0.00 -2.24 -1.26 -4.68 114.28 101.90 1rja n THR 25 Ca 0.33 2.23 0.00 0.00 -2.27 0.00 0.00 64.05 64.35 1rja n THR 25 Cb 0.33 -3.01 0.00 0.00 -2.10 0.00 0.00 70.33 65.55 1rja n THR 25 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1rja n GLY 26 N -0.46 2.75 3.64 3.38 0.00 0.43 -4.61 105.19 110.32 1rja n GLY 26 Ca 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 46.02 45.49 1rja n GLY 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rja n ALA 27 N -0.78 0.45 -2.37 4.61 0.00 -1.25 -3.17 120.51 118.01 1rja n ALA 27 Ca 0.00 0.24 -0.19 0.00 0.00 0.00 0.00 53.44 53.49 1rja n ALA 27 Cb 0.00 -2.39 -0.10 0.00 0.00 0.00 0.00 19.45 16.96 1rja n ALA 27 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 1rja s PHE 28 N 4.68 1.76 -0.02 0.00 2.19 -0.79 0.24 117.98 126.03 1rja s PHE 28 Ca 1.00 -0.68 -0.16 0.00 0.33 0.00 0.00 56.93 57.42 1rja s PHE 28 Cb -0.91 -0.93 0.03 0.00 -1.31 0.00 0.00 43.02 39.90 1rja s PHE 28 CO 0.58 0.25 0.34 -0.48 1.83 0.00 0.00 175.22 177.74 1rja s LEU 29 N -3.36 0.73 -0.20 6.12 0.05 -0.99 -2.33 118.68 118.70 1rja s LEU 29 Ca 0.26 0.17 0.01 0.00 0.05 0.00 0.00 54.13 54.62 1rja s LEU 29 Cb 0.02 1.36 0.03 0.00 -2.05 0.00 0.00 46.19 45.55 1rja s LEU 29 CO 0.09 -0.44 -0.18 -0.63 -0.55 0.00 0.00 176.35 174.64 1rja s ILE 30 N -1.23 2.14 0.00 1.48 1.01 -1.16 -2.40 121.20 121.04 1rja s ILE 30 Ca -0.13 -1.05 0.00 0.00 0.00 0.00 0.00 60.65 59.48 1rja s ILE 30 Cb -0.05 -1.97 0.00 0.00 0.01 0.00 0.00 42.46 40.46 1rja s ILE 30 CO 0.04 0.43 0.00 -2.11 0.00 0.00 0.00 174.94 173.31 1rja n ARG 31 N 4.59 2.20 -3.03 2.79 1.85 -0.51 0.19 116.66 124.74 1rja n ARG 31 Ca -0.20 0.00 -0.22 0.00 -1.00 0.00 0.00 57.85 56.44 1rja n ARG 31 Cb 0.49 0.00 0.01 0.00 -1.05 0.00 0.00 32.46 31.91 1rja n ARG 31 CO 0.00 0.00 0.00 0.14 -0.01 0.00 0.00 177.63 177.76 1rja s VAL 32 N -0.33 3.78 -0.94 8.89 -7.23 -1.26 -2.18 120.40 121.12 1rja s VAL 32 Ca 0.00 -0.64 -0.25 0.00 -1.81 0.00 0.00 61.98 59.29 1rja s VAL 32 Cb 0.00 -3.38 -0.20 0.00 0.56 0.00 0.00 36.38 33.36 1rja s VAL 32 CO 0.00 -0.24 2.11 -1.54 -0.31 0.00 0.00 175.10 175.12 1rja n SER 33 N -2.03 1.14 0.28 4.85 3.41 0.08 -4.05 113.62 117.30 1rja n SER 33 Ca 0.02 -2.15 0.19 0.00 -0.26 0.00 0.00 58.87 56.67 1rja n SER 33 Cb 0.58 -1.62 0.90 0.00 -0.26 0.00 0.00 64.21 63.81 1rja n SER 33 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 1rja h GLU 34 N 11.73 0.00 0.00 4.33 4.39 -1.92 -3.37 114.58 129.74 1rja h GLU 34 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1rja h GLU 34 Cb 1.00 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.65 1rja h GLU 34 CO 1.01 0.00 0.00 1.63 -1.16 0.00 0.00 179.01 180.49 1rja n LYS 35 N -2.91 0.00 -0.66 2.33 4.01 -1.26 -5.10 118.16 114.57 1rja n LYS 35 Ca -0.01 0.00 -0.20 0.00 -0.51 0.00 0.00 58.31 57.59 1rja n LYS 35 Cb 0.16 -0.23 0.11 0.00 -0.51 0.00 0.00 35.03 34.56 1rja n LYS 35 CO 0.00 0.00 0.00 -0.35 -1.11 0.00 0.00 177.40 175.94 1rja n PRO 36 N -3.31 -1.43 0.00 1.97 -0.04 -1.26 -5.00 135.00 125.93 1rja n PRO 36 Ca 0.00 -0.42 0.00 0.00 -0.04 0.00 0.00 63.50 63.04 1rja n PRO 36 Cb 0.00 -1.35 0.00 0.00 -0.04 0.00 0.00 33.50 32.11 1rja n PRO 36 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1rja n SER 37 N 0.16 0.00 -3.17 3.54 2.88 -1.26 -4.74 113.62 111.03 1rja n SER 37 Ca 0.03 0.02 -0.27 0.00 -1.33 0.00 0.00 58.87 57.32 1rja n SER 37 Cb 0.39 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.79 1rja n SER 37 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1rja n ALA 38 N -2.46 4.46 -3.31 -1.46 0.00 -1.26 -4.78 120.51 111.70 1rja n ALA 38 Ca 0.00 -4.74 0.00 0.00 0.00 0.00 0.00 53.44 48.70 1rja n ALA 38 Cb 0.00 -0.85 0.00 0.00 0.00 0.00 0.00 19.45 18.60 1rja n ALA 38 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1rja n ASP 39 N 0.24 0.77 -4.07 0.00 8.00 -1.26 -4.70 116.55 115.52 1rja n ASP 39 Ca 0.31 -0.80 -0.22 0.00 0.71 0.00 0.00 54.79 54.78 1rja n ASP 39 Cb 0.40 0.00 -0.15 0.00 -0.02 0.00 0.00 41.12 41.34 1rja n ASP 39 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 1rja s TYR 40 N -1.34 1.26 -0.16 1.24 1.51 -0.76 -0.74 117.35 118.35 1rja s TYR 40 Ca 0.00 -0.30 -0.04 0.00 -1.01 0.00 0.00 57.07 55.72 1rja s TYR 40 Cb 0.00 -0.85 -0.03 0.00 -0.11 0.00 0.00 41.96 40.98 1rja s TYR 40 CO 0.00 -0.09 -0.03 0.14 -1.11 0.00 0.00 175.55 174.46 1rja s VAL 41 N -0.04 3.93 -0.13 0.71 -7.23 -0.93 0.23 120.40 116.95 1rja s VAL 41 Ca -0.00 -0.34 0.00 0.00 -1.81 0.00 0.00 61.98 59.83 1rja s VAL 41 Cb -0.08 -2.73 -0.01 0.00 0.56 0.00 0.00 36.38 34.11 1rja s VAL 41 CO 0.01 0.48 -0.14 -0.22 -0.31 0.00 0.00 175.10 174.91 1rja s LEU 42 N 0.47 2.64 -0.10 1.32 2.96 0.52 -1.43 118.68 125.07 1rja s LEU 42 Ca -0.03 -0.35 0.03 0.00 -0.22 0.00 0.00 54.13 53.55 1rja s LEU 42 Cb -0.14 -1.59 0.01 0.00 0.50 0.00 0.00 46.19 44.97 1rja s LEU 42 CO 0.03 0.17 -0.19 -0.94 -1.32 0.00 0.00 176.35 174.09 1rja s SER 43 N 0.34 2.66 0.11 3.68 1.04 -1.01 0.23 113.70 120.75 1rja s SER 43 Ca -0.12 -0.48 0.09 0.00 0.48 0.00 0.00 55.95 55.92 1rja s SER 43 Cb -0.16 -1.21 -0.04 0.00 0.10 0.00 0.00 66.02 64.70 1rja s SER 43 CO 0.06 0.08 -0.19 0.54 0.98 0.00 0.00 173.24 174.71 1rja s VAL 44 N 0.66 2.76 -1.17 5.02 0.11 0.07 -2.35 120.40 125.50 1rja s VAL 44 Ca -0.13 -1.50 0.25 0.00 -2.93 0.00 0.00 61.98 57.67 1rja s VAL 44 Cb -0.16 -2.25 0.31 0.00 -1.53 0.00 0.00 36.38 32.74 1rja s VAL 44 CO 0.03 0.12 1.83 -1.14 -3.33 0.00 0.00 175.10 172.61 1rja n ARG 45 N 0.89 0.15 0.00 1.54 0.63 0.14 -0.59 116.66 119.42 1rja n ARG 45 Ca -0.16 0.06 0.00 0.00 -0.92 0.00 0.00 57.85 56.83 1rja n ARG 45 Cb 0.53 -1.50 0.00 0.00 0.45 0.00 0.00 32.46 31.94 1rja n ARG 45 CO 0.00 0.00 0.00 -0.40 -2.51 0.00 0.00 177.63 174.72 1rja n ASP 46 N -1.41 0.00 0.00 6.15 5.75 -1.26 0.90 116.55 126.68 1rja n ASP 46 Ca 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.87 1rja n ASP 46 Cb 0.26 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.35 1rja n ASP 46 CO 0.00 0.00 0.00 1.07 -0.11 0.00 0.00 177.20 178.16 1rja n THR 47 N 0.00 0.26 0.00 2.12 5.66 -1.19 0.16 114.28 121.28 1rja n THR 47 Ca 0.00 -0.30 0.00 0.00 -3.05 0.00 0.00 64.05 60.70 1rja n THR 47 Cb 0.00 1.04 0.00 0.00 -1.55 0.00 0.00 70.33 69.82 1rja n THR 47 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1rja n GLN 48 N -0.13 0.00 -1.46 1.09 6.02 0.26 -4.91 117.38 118.25 1rja n GLN 48 Ca 0.00 0.00 -0.29 0.00 -0.01 0.00 0.00 57.00 56.70 1rja n GLN 48 Cb 0.35 0.00 0.14 0.00 1.02 0.00 0.00 30.24 31.75 1rja n GLN 48 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1rja s ALA 49 N -1.00 1.61 0.04 -1.58 0.00 -1.24 -4.80 121.76 114.78 1rja s ALA 49 Ca 0.00 -0.48 -0.18 0.00 0.00 0.00 0.00 51.96 51.29 1rja s ALA 49 Cb 0.00 -3.05 -0.06 0.00 0.00 0.00 0.00 23.12 20.01 1rja s ALA 49 CO 0.00 -2.39 0.53 0.08 0.00 0.00 0.00 175.76 173.98 1rja s VAL 50 N -3.21 4.85 -0.21 0.00 1.01 -1.26 -4.10 120.40 117.48 1rja s VAL 50 Ca 0.64 1.12 -0.02 0.00 0.00 0.00 0.00 61.98 63.72 1rja s VAL 50 Cb -0.16 -3.85 0.06 0.00 0.00 0.00 0.00 36.38 32.43 1rja s VAL 50 CO 0.54 0.53 0.01 -0.13 0.00 0.00 0.00 175.10 176.06 1rja s ARG 51 N -0.90 0.91 0.48 2.72 0.52 0.24 -4.96 118.95 117.97 1rja s ARG 51 Ca 0.28 -0.59 -0.09 0.00 -0.52 0.00 0.00 55.73 54.80 1rja s ARG 51 Cb -0.18 -2.24 -0.05 0.00 0.52 0.00 0.00 34.95 32.99 1rja s ARG 51 CO 0.17 -0.64 0.85 -1.01 0.02 0.00 0.00 175.30 174.69 1rja s HIS 52 N 1.73 3.53 -0.14 -0.53 3.76 -1.26 -0.75 115.29 121.62 1rja s HIS 52 Ca -0.02 1.06 -0.12 0.00 -0.15 0.00 0.00 55.06 55.83 1rja s HIS 52 Cb -0.18 -2.49 0.04 0.00 1.11 0.00 0.00 32.58 31.07 1rja s HIS 52 CO -0.08 -0.30 0.36 0.71 -0.85 0.00 0.00 174.74 174.58 1rja s TYR 53 N -2.67 -0.43 -0.42 1.40 2.02 0.63 -4.87 117.35 113.01 1rja s TYR 53 Ca 0.51 1.01 -0.25 0.00 -0.37 0.00 0.00 57.07 57.97 1rja s TYR 53 Cb -0.10 0.15 0.02 0.00 -0.40 0.00 0.00 41.96 41.63 1rja s TYR 53 CO 0.40 -0.22 0.92 0.21 -1.57 0.00 0.00 175.55 175.29 1rja s LYS 54 N 0.45 3.66 -0.67 -0.62 2.20 -1.26 0.20 119.74 123.70 1rja s LYS 54 Ca -0.02 0.33 -0.21 0.00 -0.36 0.00 0.00 55.97 55.71 1rja s LYS 54 Cb -0.04 -3.87 0.09 0.00 -1.51 0.00 0.00 37.83 32.50 1rja s LYS 54 CO -0.02 -1.10 0.89 0.42 -0.36 0.00 0.00 175.35 175.18 1rja s ILE 55 N 3.62 4.55 -0.16 5.43 1.01 0.64 -4.16 121.20 132.13 1rja s ILE 55 Ca 0.37 -0.73 -0.26 0.00 0.00 0.00 0.00 60.65 60.04 1rja s ILE 55 Cb -0.11 -4.63 -0.01 0.00 0.01 0.00 0.00 42.46 37.72 1rja s ILE 55 CO 0.23 -1.35 0.85 0.86 0.00 0.00 0.00 174.94 175.53 1rja s TRP 56 N 3.40 3.43 -0.18 3.97 -0.00 -1.14 -1.83 118.94 126.60 1rja s TRP 56 Ca 0.19 1.29 -0.25 0.00 -0.00 0.00 0.00 56.10 57.34 1rja s TRP 56 Cb -0.18 -3.03 -0.01 0.00 -0.00 0.00 0.00 33.47 30.25 1rja s TRP 56 CO 0.07 -0.23 0.82 0.50 -0.00 0.00 0.00 176.95 178.10 1rja s ARG 57 N 2.11 4.28 0.00 5.86 3.52 -1.26 -0.65 118.95 132.81 1rja s ARG 57 Ca 0.39 0.99 0.00 0.00 -0.13 0.00 0.00 55.73 56.98 1rja s ARG 57 Cb -0.17 -3.58 0.00 0.00 -1.56 0.00 0.00 34.95 29.64 1rja s ARG 57 CO 0.13 -0.34 0.00 0.54 -0.81 0.00 0.00 175.30 174.82 1rja n ARG 58 N 5.30 0.00 -3.18 5.12 1.74 0.40 -4.90 116.66 121.13 1rja n ARG 58 Ca 0.04 0.00 0.01 0.00 -0.77 0.00 0.00 57.85 57.13 1rja n ARG 58 Cb 0.49 -0.19 -0.01 0.00 -1.02 0.00 0.00 32.46 31.73 1rja n ARG 58 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1rja s ALA 59 N -2.32 -2.47 0.00 7.54 0.00 -1.26 -4.92 121.76 118.32 1rja s ALA 59 Ca 0.00 0.26 0.00 0.00 0.00 0.00 0.00 51.96 52.22 1rja s ALA 59 Cb 0.00 -2.75 0.00 0.00 0.00 0.00 0.00 23.12 20.37 1rja s ALA 59 CO 0.00 -2.23 0.00 0.41 0.00 0.00 0.00 175.76 173.94 1rja n GLY 60 N 4.36 1.89 0.00 0.00 0.00 -1.26 -4.91 105.19 105.27 1rja n GLY 60 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 1rja n GLY 60 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1rja n GLY 61 N -0.27 -0.14 0.00 -0.02 0.00 -1.26 -5.12 105.19 98.37 1rja n GLY 61 Ca 0.00 0.52 0.00 0.00 0.00 0.00 0.00 46.02 46.54 1rja n GLY 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1rja n ARG 62 N 0.00 0.00 -3.08 1.61 1.74 0.73 -4.09 116.66 113.58 1rja n ARG 62 Ca 0.00 0.00 -0.33 0.00 -0.77 0.00 0.00 57.85 56.75 1rja n ARG 62 Cb 0.00 0.00 -0.06 0.00 -1.02 0.00 0.00 32.46 31.38 1rja n ARG 62 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1rja s LEU 63 N 0.00 4.10 -0.31 0.55 2.01 0.47 0.15 118.68 125.66 1rja s LEU 63 Ca 0.00 1.38 0.04 0.00 0.01 0.00 0.00 54.13 55.56 1rja s LEU 63 Cb 0.00 -4.06 0.18 0.00 0.01 0.00 0.00 46.19 42.32 1rja s LEU 63 CO 0.00 -0.18 0.50 -1.38 1.01 0.00 0.00 176.35 176.30 1rja s HIS 64 N -1.92 -1.40 0.54 0.29 -3.43 0.17 0.14 115.29 109.68 1rja s HIS 64 Ca 0.53 0.58 0.21 0.00 -0.80 0.00 0.00 55.06 55.59 1rja s HIS 64 Cb -0.11 0.07 1.48 0.00 -1.43 0.00 0.00 32.58 32.59 1rja s HIS 64 CO 0.18 -1.05 2.19 -0.07 -2.00 0.00 0.00 174.74 173.98 1rja h LEU 65 N 7.93 0.00 -8.94 5.38 4.07 -1.72 -3.01 115.31 119.02 1rja h LEU 65 Ca -0.03 0.00 -0.42 0.00 0.08 0.00 0.00 57.88 57.51 1rja h LEU 65 Cb 1.15 0.00 -0.14 0.00 1.08 0.00 0.00 40.66 42.75 1rja h LEU 65 CO 0.20 0.01 -0.54 0.21 -1.08 0.00 0.00 178.44 177.23 1rja s ASN 66 N -6.72 1.48 0.00 -0.43 2.47 -1.26 -4.65 114.94 105.83 1rja s ASN 66 Ca -0.05 -1.60 0.00 0.00 0.42 0.00 0.00 52.86 51.63 1rja s ASN 66 Cb 0.16 0.44 0.00 0.00 -1.45 0.00 0.00 41.25 40.40 1rja s ASN 66 CO 0.62 -0.93 0.66 -1.84 -3.72 0.00 0.00 177.10 171.89 1rja n GLU 67 N -0.58 1.00 -0.03 0.43 0.28 -1.26 -3.12 120.64 117.35 1rja n GLU 67 Ca 0.02 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.02 1rja n GLU 67 Cb 0.64 -1.34 0.00 0.00 1.43 0.00 0.00 31.44 32.18 1rja n GLU 67 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1rja n ALA 68 N 0.17 1.06 -3.10 -1.84 0.00 -1.26 -4.96 120.51 110.58 1rja n ALA 68 Ca 0.00 -0.33 -0.20 0.00 0.00 0.00 0.00 53.44 52.91 1rja n ALA 68 Cb 0.33 -0.02 -0.03 0.00 0.00 0.00 0.00 19.45 19.73 1rja n ALA 68 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 1rja n VAL 69 N 0.00 0.71 -2.99 0.00 0.24 -1.18 -5.04 118.33 110.06 1rja n VAL 69 Ca 0.00 -4.79 -0.40 0.00 -2.04 0.00 0.00 64.34 57.11 1rja n VAL 69 Cb 0.51 -0.53 -0.05 0.00 -1.47 0.00 0.00 33.84 32.30 1rja n VAL 69 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 1rja s SER 70 N -2.73 7.17 -0.23 -1.34 1.04 -1.25 -3.91 113.70 112.45 1rja s SER 70 Ca 0.42 1.39 -0.10 0.00 0.48 0.00 0.00 55.95 58.15 1rja s SER 70 Cb 0.34 -2.46 0.09 0.00 0.10 0.00 0.00 66.02 64.09 1rja s SER 70 CO -0.09 -0.02 0.51 -0.36 0.98 0.00 0.00 173.24 174.26 1rja s PHE 71 N 0.14 -0.91 0.05 5.02 0.40 0.38 -4.92 117.98 118.15 1rja s PHE 71 Ca 0.39 1.74 0.02 0.00 -0.60 0.00 0.00 56.93 58.47 1rja s PHE 71 Cb -0.20 0.45 0.17 0.00 0.51 0.00 0.00 43.02 43.96 1rja s PHE 71 CO 0.22 -0.49 0.25 1.47 0.70 0.00 0.00 175.22 177.36 1rja n LEU 72 N 4.95 0.02 -4.04 -0.37 -0.00 -1.26 0.18 117.00 116.47 1rja n LEU 72 Ca -0.15 0.26 -0.12 0.00 -0.00 0.00 0.00 56.01 56.01 1rja n LEU 72 Cb 0.52 -0.11 -0.05 0.00 -0.00 0.00 0.00 43.42 43.78 1rja n LEU 72 CO 0.01 -0.28 0.15 -0.55 -0.00 0.00 0.00 177.39 176.72 1rja s SER 73 N -4.96 0.40 0.05 1.45 0.15 -1.26 -0.19 113.70 109.34 1rja s SER 73 Ca -0.02 -1.24 -0.26 0.00 0.70 0.00 0.00 55.95 55.14 1rja s SER 73 Cb 0.05 0.62 -0.13 0.00 -1.71 0.00 0.00 66.02 64.85 1rja s SER 73 CO 0.12 -1.22 1.40 -0.07 1.20 0.00 0.00 173.24 174.67 1rja h LEU 74 N 2.20 -0.91 -0.92 3.45 -0.00 -1.95 0.69 115.31 117.88 1rja h LEU 74 Ca -0.28 0.06 0.27 0.00 -0.00 0.00 0.00 57.88 57.92 1rja h LEU 74 Cb 1.25 0.27 -0.17 0.00 -0.00 0.00 0.00 40.66 42.01 1rja h LEU 74 CO 0.39 -0.52 0.07 -2.65 -0.00 0.00 0.00 178.44 175.72 1rja n PRO 75 N -4.57 -0.07 0.11 1.13 -0.01 -1.26 0.19 135.00 130.52 1rja n PRO 75 Ca -0.10 1.36 -0.19 0.00 -0.01 0.00 0.00 63.50 64.56 1rja n PRO 75 Cb 0.35 -2.19 -0.15 0.00 -0.01 0.00 0.00 33.50 31.50 1rja n PRO 75 CO 0.00 0.00 0.00 0.93 -0.01 0.00 0.00 175.50 176.42 1rja h GLU 76 N 0.00 0.36 -0.51 -0.52 4.39 -1.89 -2.46 114.58 113.95 1rja h GLU 76 Ca 0.58 -0.61 -0.02 0.00 0.34 0.00 0.00 59.36 59.65 1rja h GLU 76 Cb 1.24 0.23 -0.02 0.00 -0.10 0.00 0.00 28.75 30.09 1rja h GLU 76 CO -0.85 1.28 0.26 1.25 -1.16 0.00 0.00 179.01 179.79 1rja h LEU 77 N 0.10 0.66 -0.79 1.33 7.12 0.71 0.49 115.31 124.92 1rja h LEU 77 Ca -0.19 -0.12 -0.10 0.00 0.13 0.00 0.00 57.88 57.60 1rja h LEU 77 Cb 2.04 -0.17 -0.02 0.00 -0.53 0.00 0.00 40.66 41.99 1rja h LEU 77 CO 0.22 0.59 -0.20 0.58 -0.13 0.00 0.00 178.44 179.50 1rja h VAL 78 N 0.68 1.27 0.03 1.05 2.07 0.21 0.24 116.25 121.80 1rja h VAL 78 Ca 0.18 -1.27 -0.00 0.00 0.82 0.00 0.00 66.70 66.42 1rja h VAL 78 Cb 0.10 1.20 0.00 0.00 -1.52 0.00 0.00 31.29 31.07 1rja h VAL 78 CO -0.02 0.42 -0.02 -1.13 0.02 0.00 0.00 177.57 176.84 1rja h ASN 79 N 0.61 -0.04 -0.20 0.57 -1.24 -0.91 -0.13 115.58 114.24 1rja h ASN 79 Ca 0.09 -0.02 -0.04 0.00 0.71 0.00 0.00 56.30 57.04 1rja h ASN 79 Cb 0.68 0.01 -0.02 0.00 0.73 0.00 0.00 38.32 39.72 1rja h ASN 79 CO 0.05 -0.01 0.00 0.22 -1.29 0.00 0.00 177.43 176.41 1rja h TYR 80 N -0.07 0.48 0.00 0.67 3.20 -0.72 -0.31 116.97 120.22 1rja h TYR 80 Ca -0.00 -0.04 -0.01 0.00 3.14 0.00 0.00 58.73 61.82 1rja h TYR 80 Cb 0.06 -0.14 -0.00 0.00 1.54 0.00 0.00 36.73 38.18 1rja h TYR 80 CO -0.07 0.48 -0.04 1.25 -1.64 0.00 0.00 178.16 178.14 1rja h HIS 81 N 0.45 0.00 0.00 -3.82 2.76 0.51 0.24 115.15 115.30 1rja h HIS 81 Ca 0.10 0.00 -0.13 0.00 -2.20 0.00 0.00 60.37 58.14 1rja h HIS 81 Cb 0.30 0.00 -0.02 0.00 1.55 0.00 0.00 27.41 29.24 1rja h HIS 81 CO 0.01 0.04 -0.61 -0.09 -1.30 0.00 0.00 177.93 175.97 1rja h ARG 82 N 0.00 0.00 0.03 5.26 2.43 0.73 -2.96 114.38 119.88 1rja h ARG 82 Ca -0.00 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1rja h ARG 82 Cb 0.07 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.62 1rja h ARG 82 CO 0.00 0.61 -0.02 0.00 -1.51 0.00 0.00 179.97 179.06 1rja h ALA 83 N 1.39 -0.07 -3.13 2.80 0.00 -0.61 -3.41 119.26 116.24 1rja h ALA 83 Ca -0.01 -0.01 -0.59 0.00 0.00 0.00 0.00 54.91 54.30 1rja h ALA 83 Cb 1.28 0.02 -0.10 0.00 0.00 0.00 0.00 17.79 18.99 1rja h ALA 83 CO 0.08 -0.06 -0.36 -0.65 0.00 0.00 0.00 179.25 178.26 1rja s GLN 84 N -1.54 4.23 -0.52 0.00 -0.21 0.62 -4.98 119.66 117.26 1rja s GLN 84 Ca -0.01 0.03 -0.02 0.00 0.02 0.00 0.00 55.36 55.39 1rja s GLN 84 Cb 0.00 -3.42 0.35 0.00 1.00 0.00 0.00 33.01 30.94 1rja s GLN 84 CO 0.02 0.26 2.03 -1.13 -2.12 0.00 0.00 175.29 174.35 1rja n SER 85 N 3.53 7.19 0.21 5.90 3.41 -1.26 -4.31 113.62 128.28 1rja n SER 85 Ca -0.13 -3.48 -0.08 0.00 -0.26 0.00 0.00 58.87 54.92 1rja n SER 85 Cb 0.52 -1.01 -0.04 0.00 -0.26 0.00 0.00 64.21 63.42 1rja n SER 85 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 175.04 174.81 1rja h LEU 86 N 2.22 -0.45 -1.43 1.04 3.38 -1.94 -3.26 115.31 114.88 1rja h LEU 86 Ca 0.47 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.46 1rja h LEU 86 Cb 0.85 0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.72 1rja h LEU 86 CO 1.24 -0.31 0.00 -0.24 0.09 0.00 0.00 178.44 179.22 1rja n SER 87 N -3.46 2.18 -4.25 -0.43 2.88 -1.26 -4.85 113.62 104.43 1rja n SER 87 Ca -0.07 -1.74 -0.32 0.00 -1.33 0.00 0.00 58.87 55.42 1rja n SER 87 Cb 0.21 -0.06 -0.17 0.00 -0.75 0.00 0.00 64.21 63.44 1rja n SER 87 CO 0.00 0.00 0.00 -2.28 -1.23 0.00 0.00 175.04 171.53 1rja s HIS 88 N -1.87 2.47 -0.90 0.66 5.65 -1.23 -4.95 115.29 115.11 1rja s HIS 88 Ca 0.34 -0.84 -0.06 0.00 0.25 0.00 0.00 55.06 54.76 1rja s HIS 88 Cb 0.20 -1.63 -0.02 0.00 -1.18 0.00 0.00 32.58 29.95 1rja s HIS 88 CO 0.31 -0.29 2.86 0.41 -0.65 0.00 0.00 174.74 177.38 1rja n GLY 89 N 3.15 4.35 0.00 1.59 0.00 -1.26 -3.83 105.19 109.19 1rja n GLY 89 Ca -0.18 -1.73 0.00 0.00 0.00 0.00 0.00 46.02 44.11 1rja n GLY 89 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1rja n LEU 90 N 2.04 0.00 -1.50 0.99 0.00 -1.26 -3.19 117.00 114.07 1rja n LEU 90 Ca 0.59 0.00 0.00 0.00 0.00 0.00 0.00 56.01 56.60 1rja n LEU 90 Cb 0.46 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.88 1rja n LEU 90 CO 0.52 0.00 -0.43 0.54 0.00 0.00 0.00 177.39 178.02 1rja n ARG 91 N 0.00 -4.32 -1.89 1.96 1.74 -1.25 -4.76 116.66 108.14 1rja n ARG 91 Ca 0.00 3.22 -0.42 0.00 -0.77 0.00 0.00 57.85 59.88 1rja n ARG 91 Cb 0.00 -3.63 -0.03 0.00 -1.02 0.00 0.00 32.46 27.78 1rja n ARG 91 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1rja s LEU 92 N -3.37 4.36 -0.19 0.55 1.43 -1.12 -4.52 118.68 115.83 1rja s LEU 92 Ca 0.00 2.43 -0.09 0.00 -1.03 0.00 0.00 54.13 55.44 1rja s LEU 92 Cb 0.00 -3.54 -0.08 0.00 0.03 0.00 0.00 46.19 42.59 1rja s LEU 92 CO 0.00 -0.95 -0.24 0.00 0.23 0.00 0.00 176.35 175.39 1rja n ALA 93 N 6.70 1.78 -3.04 4.21 0.00 -1.19 -4.30 120.51 124.66 1rja n ALA 93 Ca 0.17 -0.75 -0.14 0.00 0.00 0.00 0.00 53.44 52.73 1rja n ALA 93 Cb 0.41 0.25 -0.03 0.00 0.00 0.00 0.00 19.45 20.09 1rja n ALA 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1rja s ALA 94 N -2.34 0.54 0.57 0.00 0.00 -1.26 -4.23 121.76 115.04 1rja s ALA 94 Ca -0.26 -1.41 -0.09 0.00 0.00 0.00 0.00 51.96 50.20 1rja s ALA 94 Cb 0.10 1.08 -0.04 0.00 0.00 0.00 0.00 23.12 24.26 1rja s ALA 94 CO 0.33 -0.82 0.94 -1.25 0.00 0.00 0.00 175.76 174.96 1rja s PRO 95 N -2.89 3.57 1.19 0.00 0.04 0.34 -1.89 135.00 135.35 1rja s PRO 95 Ca 0.28 0.54 -0.20 0.00 0.04 0.00 0.00 61.00 61.66 1rja s PRO 95 Cb -0.01 -2.19 0.30 0.00 0.04 0.00 0.00 34.50 32.64 1rja s PRO 95 CO 0.19 -0.44 0.92 0.00 0.04 0.00 0.00 177.00 177.71 1rja s ARG 97 N -5.12 0.67 0.00 0.00 1.81 -1.25 -4.92 118.95 110.13 1rja s ARG 97 Ca 0.63 0.08 0.00 0.00 -1.72 0.00 0.00 55.73 54.72 1rja s ARG 97 Cb -0.08 0.31 0.00 0.00 -0.45 0.00 0.00 34.95 34.73 1rja s ARG 97 CO 0.50 -0.17 0.00 1.17 -0.68 0.00 0.00 175.30 176.12 1rja n LYS 98 N 1.67 0.00 -1.41 3.54 4.81 -1.26 -4.62 118.16 120.90 1rja n LYS 98 Ca -0.19 0.00 0.17 0.00 -0.87 0.00 0.00 58.31 57.42 1rja n LYS 98 Cb 0.56 0.00 -0.08 0.00 0.02 0.00 0.00 35.03 35.53 1rja n LYS 98 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 1rja n HIS 99 N -1.67 -3.62 1.32 5.64 8.25 -1.26 -5.13 115.22 118.75 1rja n HIS 99 Ca 0.00 1.96 0.13 0.00 -0.26 0.00 0.00 57.72 59.55 1rja n HIS 99 Cb 0.00 -3.30 0.37 0.00 1.12 0.00 0.00 29.99 28.18 1rja n HIS 99 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07