#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rja h GLU 2 N 0.00 0.05 0.12 1.43 3.07 -1.96 -3.37 114.58 113.91 1rja h GLU 2 Ca 0.00 -0.08 -0.29 0.00 -0.50 0.00 0.00 59.36 58.49 1rja h GLU 2 Cb 0.00 0.03 0.03 0.00 -0.84 0.00 0.00 28.75 27.97 1rja h GLU 2 CO 0.00 1.04 -1.21 -1.35 -1.40 0.00 0.00 179.01 176.09 1rja h PRO 3 N -0.90 0.61 -2.67 2.33 0.11 -1.87 -3.06 132.00 126.54 1rja h PRO 3 Ca -0.03 -0.81 0.00 0.00 0.11 0.00 0.00 66.00 65.27 1rja h PRO 3 Cb 1.11 0.27 0.00 0.00 0.11 0.00 0.00 31.00 32.49 1rja h PRO 3 CO 0.02 1.37 0.00 1.87 -0.21 0.00 0.00 178.00 181.05 1rja n TRP 4 N -3.83 0.00 -1.93 0.65 -0.00 -1.26 -3.36 117.44 107.71 1rja n TRP 4 Ca -0.14 0.00 -0.42 0.00 -0.00 0.00 0.00 57.50 56.94 1rja n TRP 4 Cb 0.97 -1.34 -0.03 0.00 -0.00 0.00 0.00 31.31 30.91 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 0.00 2.08 0.10 5.87 -0.12 -1.26 -2.97 117.98 121.68 1rja s PHE 5 Ca 0.00 0.16 -0.04 0.00 -0.05 0.00 0.00 56.93 57.01 1rja s PHE 5 Cb 0.00 -3.98 -0.05 0.00 -0.63 0.00 0.00 43.02 38.36 1rja s PHE 5 CO 0.00 -4.08 0.32 -0.06 -0.05 0.00 0.00 175.22 171.35 1rja s PHE 6 N 3.49 3.50 -0.16 3.49 0.08 0.35 -4.91 117.98 123.82 1rja s PHE 6 Ca 0.76 0.47 0.17 0.00 0.12 0.00 0.00 56.93 58.44 1rja s PHE 6 Cb -0.37 -1.93 -0.25 0.00 -0.57 0.00 0.00 43.02 39.90 1rja s PHE 6 CO 0.32 0.50 0.22 0.41 -0.10 0.00 0.00 175.22 176.57 1rja n GLY 7 N 0.25 -1.00 2.64 4.36 0.00 -1.26 -3.96 105.19 106.22 1rja n GLY 7 Ca -0.04 -0.28 -0.11 0.00 0.00 0.00 0.00 46.02 45.59 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 0.59 2.13 1.01 0.00 -4.36 -1.26 -5.08 121.20 114.23 1rja s ILE 9 Ca 0.31 -3.64 -0.19 0.00 -0.26 0.00 0.00 60.65 56.87 1rja s ILE 9 Cb 0.03 -2.42 -0.07 0.00 1.25 0.00 0.00 42.46 41.24 1rja s ILE 9 CO -0.10 -1.03 -0.57 -1.20 0.24 0.00 0.00 174.94 172.28 1rja n SER 10 N 2.44 -3.75 0.10 4.36 7.64 -1.26 -4.21 113.62 118.93 1rja n SER 10 Ca 0.19 0.12 0.20 0.00 1.01 0.00 0.00 58.87 60.39 1rja n SER 10 Cb 0.38 -0.84 0.75 0.00 -1.01 0.00 0.00 64.21 63.49 1rja n SER 10 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 1rja h ARG 11 N -1.32 0.00 0.00 1.43 3.08 -2.00 0.27 114.38 115.84 1rja h ARG 11 Ca -0.44 0.00 -0.14 0.00 0.07 0.00 0.00 59.98 59.47 1rja h ARG 11 Cb 1.33 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 31.36 1rja h ARG 11 CO 0.28 0.00 -0.65 0.77 -1.07 0.00 0.00 179.97 179.30 1rja h SER 12 N 0.00 0.00 0.02 7.04 0.02 -2.00 -3.02 113.55 115.60 1rja h SER 12 Ca 0.18 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.13 1rja h SER 12 Cb 0.91 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.45 1rja h SER 12 CO -0.00 0.65 -0.01 -0.33 -1.14 0.00 0.00 176.83 176.00 1rja h GLU 13 N 0.00 -0.02 -0.91 3.45 5.08 -0.73 -3.09 114.58 118.36 1rja h GLU 13 Ca -0.01 0.00 0.18 0.00 -1.00 0.00 0.00 59.36 58.54 1rja h GLU 13 Cb 1.21 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 30.39 1rja h GLU 13 CO 0.08 0.36 0.59 0.00 -1.00 0.00 0.00 179.01 179.04 1rja h ALA 14 N -0.61 2.02 0.11 3.43 0.00 -1.55 2.19 119.26 124.85 1rja h ALA 14 Ca -0.00 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1rja h ALA 14 Cb 0.39 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.12 1rja h ALA 14 CO 0.00 -0.31 -0.05 -0.39 0.00 0.00 0.00 179.25 178.50 1rja h VAL 15 N 0.54 1.05 0.00 0.00 -1.51 -1.65 0.53 116.25 115.21 1rja h VAL 15 Ca 0.48 -0.70 -0.13 0.00 -1.23 0.00 0.00 66.70 65.12 1rja h VAL 15 Cb 1.00 1.49 -0.02 0.00 -2.13 0.00 0.00 31.29 31.63 1rja h VAL 15 CO -0.21 0.17 -0.63 0.03 -1.23 0.00 0.00 177.57 175.69 1rja h ARG 16 N -0.48 0.00 -0.12 5.19 3.08 -1.23 -1.42 114.38 119.40 1rja h ARG 16 Ca -0.02 0.00 -0.15 0.00 0.07 0.00 0.00 59.98 59.89 1rja h ARG 16 Cb 0.39 0.00 0.01 0.00 0.08 0.00 0.00 29.97 30.45 1rja h ARG 16 CO 0.03 0.63 -0.50 -0.09 -1.07 0.00 0.00 179.97 178.97 1rja h ARG 17 N 0.00 0.54 -0.28 0.04 2.43 0.36 0.53 114.38 118.01 1rja h ARG 17 Ca -0.01 -0.43 -0.12 0.00 -0.81 0.00 0.00 59.98 58.62 1rja h ARG 17 Cb 1.28 0.08 -0.00 0.00 -0.42 0.00 0.00 29.97 30.91 1rja h ARG 17 CO 0.08 1.05 -0.28 -0.07 -1.51 0.00 0.00 179.97 179.25 1rja h LEU 18 N 0.16 0.72 -2.59 3.80 -0.00 0.07 -3.04 115.31 114.43 1rja h LEU 18 Ca -0.03 -0.47 0.00 0.00 -0.00 0.00 0.00 57.88 57.38 1rja h LEU 18 Cb 1.13 -0.20 0.00 0.00 -0.00 0.00 0.00 40.66 41.59 1rja h LEU 18 CO 0.10 1.05 0.00 0.00 -0.00 0.00 0.00 178.44 179.59 1rja n GLN 19 N -4.28 3.23 0.00 1.13 6.02 -0.54 -4.57 117.38 118.36 1rja n GLN 19 Ca -0.04 -2.30 0.00 0.00 -0.01 0.00 0.00 57.00 54.65 1rja n GLN 19 Cb 0.46 -1.78 0.00 0.00 1.02 0.00 0.00 30.24 29.94 1rja n GLN 19 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1rja n ALA 20 N 0.85 0.00 1.17 -1.58 0.00 0.19 -4.89 120.51 116.25 1rja n ALA 20 Ca 0.21 0.00 0.12 0.00 0.00 0.00 0.00 53.44 53.77 1rja n ALA 20 Cb 0.75 0.00 0.26 0.00 0.00 0.00 0.00 19.45 20.46 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 -1.09 0.90 -0.50 0.00 0.28 -1.26 -3.74 120.64 115.23 1rja n GLU 21 Ca 0.00 -0.61 0.09 0.00 -0.16 0.00 0.00 57.16 56.48 1rja n GLU 21 Cb 0.00 -1.49 0.32 0.00 1.43 0.00 0.00 31.44 31.70 1rja n GLU 21 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1rja n GLY 22 N 1.37 2.35 3.93 -1.84 0.00 -1.26 -4.98 105.19 104.76 1rja n GLY 22 Ca 0.11 -0.75 -0.26 0.00 0.00 0.00 0.00 46.02 45.12 1rja n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1rja s ASN 23 N -0.89 5.12 -0.28 1.61 6.03 -1.25 -4.40 114.94 120.87 1rja s ASN 23 Ca 0.46 0.50 0.11 0.00 -1.03 0.00 0.00 52.86 52.90 1rja s ASN 23 Cb 0.28 -1.29 0.34 0.00 -3.03 0.00 0.00 41.25 37.55 1rja s ASN 23 CO 0.25 -1.38 1.38 0.00 -2.03 0.00 0.00 177.10 175.32 1rja n ALA 24 N -2.76 2.25 -1.36 3.54 0.00 -1.26 -5.07 120.51 115.85 1rja n ALA 24 Ca 0.07 -0.85 0.09 0.00 0.00 0.00 0.00 53.44 52.74 1rja n ALA 24 Cb 0.59 -0.76 -0.05 0.00 0.00 0.00 0.00 19.45 19.24 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 -1.30 -1.39 0.00 0.00 -2.24 -1.26 -4.57 114.28 103.52 1rja n THR 25 Ca -0.16 0.94 0.00 0.00 -2.27 0.00 0.00 64.05 62.56 1rja n THR 25 Cb 0.82 -1.48 0.00 0.00 -2.10 0.00 0.00 70.33 67.57 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 -3.49 1.33 3.41 3.38 0.00 -1.26 -4.31 105.19 104.24 1rja n GLY 26 Ca -0.05 0.00 -0.60 0.00 0.00 0.00 0.00 46.02 45.37 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 0.05 -1.94 -2.27 4.61 0.00 -1.21 -2.85 120.51 116.90 1rja n ALA 27 Ca 0.00 0.49 -0.15 0.00 0.00 0.00 0.00 53.44 53.78 1rja n ALA 27 Cb 0.00 -1.73 -0.10 0.00 0.00 0.00 0.00 19.45 17.62 1rja n ALA 27 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.50 176.91 1rja s PHE 28 N 1.91 1.35 -0.20 0.00 -0.71 -0.59 -2.54 117.98 117.20 1rja s PHE 28 Ca 0.93 -0.77 -0.20 0.00 -1.04 0.00 0.00 56.93 55.85 1rja s PHE 28 Cb -1.32 -0.70 0.05 0.00 -1.21 0.00 0.00 43.02 39.84 1rja s PHE 28 CO 0.69 0.08 0.56 -0.48 -1.34 0.00 0.00 175.22 174.73 1rja s LEU 29 N -3.20 -0.15 -0.27 -1.99 0.05 -1.00 -1.79 118.68 110.33 1rja s LEU 29 Ca 0.19 1.11 -0.06 0.00 0.05 0.00 0.00 54.13 55.42 1rja s LEU 29 Cb 0.03 1.93 0.01 0.00 -2.05 0.00 0.00 46.19 46.11 1rja s LEU 29 CO 0.02 -0.21 0.04 -0.63 -0.55 0.00 0.00 176.35 175.02 1rja s ILE 30 N 0.24 3.73 0.50 1.48 -1.09 -1.16 -2.20 121.20 122.70 1rja s ILE 30 Ca -0.00 -0.66 0.05 0.00 -2.23 0.00 0.00 60.65 57.81 1rja s ILE 30 Cb -0.04 -2.87 0.00 0.00 -1.58 0.00 0.00 42.46 37.98 1rja s ILE 30 CO 0.01 0.18 0.29 0.00 -1.23 0.00 0.00 174.94 174.19 1rja s ARG 31 N 1.48 2.27 0.19 2.79 1.70 -0.07 0.13 118.95 127.44 1rja s ARG 31 Ca 0.03 -1.99 -0.23 0.00 -0.47 0.00 0.00 55.73 53.07 1rja s ARG 31 Cb -0.16 -2.02 -0.08 0.00 -0.57 0.00 0.00 34.95 32.12 1rja s ARG 31 CO 0.01 -0.43 0.76 0.14 -1.08 0.00 0.00 175.30 174.70 1rja s VAL 32 N -2.72 4.45 -0.91 4.99 -7.23 -1.25 -0.28 120.40 117.45 1rja s VAL 32 Ca 0.33 1.52 -0.20 0.00 -1.81 0.00 0.00 61.98 61.82 1rja s VAL 32 Cb -0.00 -4.01 -0.24 0.00 0.56 0.00 0.00 36.38 32.69 1rja s VAL 32 CO 0.20 0.38 2.38 -1.54 -0.31 0.00 0.00 175.10 176.20 1rja n SER 33 N 1.19 0.00 0.26 4.85 3.41 -0.58 -4.45 113.62 118.30 1rja n SER 33 Ca -0.04 -0.51 0.12 0.00 -0.26 0.00 0.00 58.87 58.19 1rja n SER 33 Cb 0.50 -0.95 0.69 0.00 -0.26 0.00 0.00 64.21 64.19 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 12.53 0.00 0.00 4.33 4.39 -1.91 -3.35 114.58 130.57 1rja h GLU 34 Ca -0.02 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.64 1rja h GLU 34 Cb 1.17 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.82 1rja h GLU 34 CO 1.40 0.13 -0.63 0.36 -1.16 0.00 0.00 179.01 179.12 1rja n LYS 35 N -3.60 0.16 0.00 2.33 0.00 -1.26 -5.07 118.16 110.71 1rja n LYS 35 Ca -0.02 0.06 0.00 0.00 -0.00 0.00 0.00 58.31 58.36 1rja n LYS 35 Cb 0.26 -0.77 0.00 0.00 -0.00 0.00 0.00 35.03 34.52 1rja n LYS 35 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.40 175.10 1rja n PRO 36 N -3.65 0.83 -3.82 -1.58 -0.02 -1.26 -5.04 135.00 120.47 1rja n PRO 36 Ca -0.07 0.00 -0.18 0.00 -2.02 0.00 0.00 63.50 61.22 1rja n PRO 36 Cb 0.29 0.00 -0.17 0.00 -0.02 0.00 0.00 33.50 33.60 1rja n PRO 36 CO 0.00 0.00 0.00 -1.12 1.98 0.00 0.00 175.50 176.36 1rja s SER 37 N -2.12 0.73 -1.46 2.55 0.01 -1.26 -4.85 113.70 107.30 1rja s SER 37 Ca 0.00 0.00 -0.11 0.00 1.31 0.00 0.00 55.95 57.15 1rja s SER 37 Cb 0.00 -0.21 0.06 0.00 0.21 0.00 0.00 66.02 66.08 1rja s SER 37 CO 0.00 -0.16 1.01 0.00 0.41 0.00 0.00 173.24 174.51 1rja n ALA 38 N 4.59 -1.37 -3.12 1.44 0.00 -1.26 -4.95 120.51 115.84 1rja n ALA 38 Ca -0.18 0.21 0.00 0.00 0.00 0.00 0.00 53.44 53.47 1rja n ALA 38 Cb 0.50 -4.48 0.00 0.00 0.00 0.00 0.00 19.45 15.47 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 -2.91 0.30 -3.88 0.00 8.00 -1.26 -4.58 116.55 112.22 1rja n ASP 39 Ca -0.00 -0.78 -0.12 0.00 0.71 0.00 0.00 54.79 54.60 1rja n ASP 39 Cb 0.55 0.00 -0.14 0.00 -0.02 0.00 0.00 41.12 41.52 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 -1.59 0.02 -0.15 1.24 1.51 -0.39 -1.53 117.35 116.46 1rja s TYR 40 Ca 0.00 -0.05 -0.02 0.00 -1.01 0.00 0.00 57.07 55.99 1rja s TYR 40 Cb 0.00 -0.02 -0.02 0.00 -0.11 0.00 0.00 41.96 41.81 1rja s TYR 40 CO 0.00 -0.03 -0.07 0.14 -1.11 0.00 0.00 175.55 174.48 1rja s VAL 41 N -0.17 3.53 0.14 0.71 -7.23 0.61 0.20 120.40 118.18 1rja s VAL 41 Ca -0.02 -0.49 0.03 0.00 -1.81 0.00 0.00 61.98 59.70 1rja s VAL 41 Cb -0.01 -2.53 -0.04 0.00 0.56 0.00 0.00 36.38 34.37 1rja s VAL 41 CO -0.00 0.50 0.19 -0.22 -0.31 0.00 0.00 175.10 175.27 1rja s LEU 42 N 0.42 4.07 0.02 1.32 2.96 0.45 -0.89 118.68 127.03 1rja s LEU 42 Ca -0.06 0.05 -0.01 0.00 -0.22 0.00 0.00 54.13 53.88 1rja s LEU 42 Cb -0.15 -2.67 -0.02 0.00 0.50 0.00 0.00 46.19 43.85 1rja s LEU 42 CO 0.04 0.09 -0.02 -0.94 -1.32 0.00 0.00 176.35 174.20 1rja s SER 43 N -3.00 0.25 -0.11 3.68 1.04 -0.93 0.27 113.70 114.89 1rja s SER 43 Ca 0.33 -0.53 -0.15 0.00 0.48 0.00 0.00 55.95 56.08 1rja s SER 43 Cb -0.11 0.12 0.04 0.00 0.10 0.00 0.00 66.02 66.16 1rja s SER 43 CO 0.26 -0.33 0.38 0.54 0.98 0.00 0.00 173.24 175.07 1rja s VAL 44 N -1.69 0.01 0.47 5.02 0.11 -0.58 -2.37 120.40 121.37 1rja s VAL 44 Ca -0.14 -0.12 0.38 0.00 -2.93 0.00 0.00 61.98 59.17 1rja s VAL 44 Cb -0.08 -0.58 0.40 0.00 -1.53 0.00 0.00 36.38 34.58 1rja s VAL 44 CO -0.02 -0.06 2.21 0.08 -3.33 0.00 0.00 175.10 173.98 1rja h ARG 45 N 5.01 0.00 0.00 1.54 0.11 -1.69 -1.28 114.38 118.07 1rja h ARG 45 Ca -0.27 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.81 1rja h ARG 45 Cb 1.18 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.26 1rja h ARG 45 CO 0.30 0.02 0.00 -0.40 0.10 0.00 0.00 179.97 179.99 1rja n ASP 46 N -3.24 -0.15 0.00 0.08 5.68 -1.26 0.05 116.55 117.71 1rja n ASP 46 Ca -0.02 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.27 1rja n ASP 46 Cb 0.16 -1.51 0.00 0.00 -1.14 0.00 0.00 41.12 38.63 1rja n ASP 46 CO 0.00 0.00 0.00 1.07 -1.33 0.00 0.00 177.20 176.94 1rja n THR 47 N -0.79 0.00 -3.64 2.12 5.66 -1.26 -4.41 114.28 111.96 1rja n THR 47 Ca 0.00 0.00 -0.06 0.00 -3.05 0.00 0.00 64.05 60.94 1rja n THR 47 Cb 0.01 0.00 -0.07 0.00 -1.55 0.00 0.00 70.33 68.72 1rja n THR 47 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 175.07 170.92 1rja s GLN 48 N -0.03 0.57 0.54 1.09 -0.21 0.11 -4.86 119.66 116.87 1rja s GLN 48 Ca 0.00 0.90 0.00 0.00 0.02 0.00 0.00 55.36 56.28 1rja s GLN 48 Cb 0.00 0.16 0.00 0.00 1.00 0.00 0.00 33.01 34.17 1rja s GLN 48 CO 0.00 -0.11 0.00 0.00 -2.12 0.00 0.00 175.29 173.06 1rja n ALA 49 N 3.61 -2.76 -2.73 6.09 0.00 -1.24 -4.83 120.51 118.65 1rja n ALA 49 Ca -0.18 0.68 -0.37 0.00 0.00 0.00 0.00 53.44 53.58 1rja n ALA 49 Cb 0.58 -1.38 -0.07 0.00 0.00 0.00 0.00 19.45 18.58 1rja n ALA 49 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1rja s VAL 50 N -4.57 5.29 -0.19 0.00 1.01 -1.26 -4.20 120.40 116.48 1rja s VAL 50 Ca 0.00 0.61 0.01 0.00 0.00 0.00 0.00 61.98 62.59 1rja s VAL 50 Cb 0.00 -3.66 0.02 0.00 0.00 0.00 0.00 36.38 32.74 1rja s VAL 50 CO 0.00 0.38 -0.17 -0.13 0.00 0.00 0.00 175.10 175.17 1rja s ARG 51 N 0.51 2.97 0.74 2.72 0.52 -0.48 -4.95 118.95 120.98 1rja s ARG 51 Ca 0.18 -0.85 -0.07 0.00 -0.52 0.00 0.00 55.73 54.47 1rja s ARG 51 Cb -0.13 -2.65 0.08 0.00 0.52 0.00 0.00 34.95 32.77 1rja s ARG 51 CO 0.05 -0.24 1.05 -1.01 0.02 0.00 0.00 175.30 175.17 1rja s HIS 52 N 1.30 2.63 -0.22 -0.53 3.76 -1.26 -1.53 115.29 119.44 1rja s HIS 52 Ca 0.04 0.36 -0.13 0.00 -0.15 0.00 0.00 55.06 55.18 1rja s HIS 52 Cb -0.14 -3.29 0.07 0.00 1.11 0.00 0.00 32.58 30.33 1rja s HIS 52 CO -0.11 -1.59 0.54 0.71 -0.85 0.00 0.00 174.74 173.43 1rja s TYR 53 N -3.32 -0.78 -0.34 1.40 2.02 0.77 -4.88 117.35 112.22 1rja s TYR 53 Ca 0.62 1.64 -0.25 0.00 -0.37 0.00 0.00 57.07 58.71 1rja s TYR 53 Cb -0.09 0.40 0.01 0.00 -0.40 0.00 0.00 41.96 41.88 1rja s TYR 53 CO 0.46 -0.41 0.88 0.21 -1.57 0.00 0.00 175.55 175.12 1rja s LYS 54 N 1.35 3.90 -0.54 -0.62 2.36 -1.26 0.17 119.74 125.10 1rja s LYS 54 Ca -0.08 0.61 -0.14 0.00 -2.55 0.00 0.00 55.97 53.81 1rja s LYS 54 Cb -0.06 -3.77 0.13 0.00 -1.05 0.00 0.00 37.83 33.08 1rja s LYS 54 CO -0.14 -0.84 0.47 0.42 1.55 0.00 0.00 175.35 176.82 1rja s ILE 55 N 3.27 4.93 0.30 5.43 1.01 0.53 -4.02 121.20 132.65 1rja s ILE 55 Ca 0.36 -1.65 -0.18 0.00 0.00 0.00 0.00 60.65 59.19 1rja s ILE 55 Cb -0.13 -4.18 -0.09 0.00 0.01 0.00 0.00 42.46 38.07 1rja s ILE 55 CO 0.16 -0.85 0.77 0.86 0.00 0.00 0.00 174.94 175.87 1rja s TRP 56 N 1.44 3.46 0.20 3.97 -0.00 -1.15 -1.26 118.94 125.60 1rja s TRP 56 Ca 0.05 1.34 -0.03 0.00 -0.00 0.00 0.00 56.10 57.45 1rja s TRP 56 Cb -0.28 -2.61 -0.05 0.00 -0.00 0.00 0.00 33.47 30.53 1rja s TRP 56 CO 0.01 0.15 0.42 0.50 -0.00 0.00 0.00 176.95 178.04 1rja s ARG 57 N -2.66 3.59 -0.20 5.86 3.52 -1.26 -0.35 118.95 127.45 1rja s ARG 57 Ca 0.51 -0.16 0.06 0.00 -0.13 0.00 0.00 55.73 56.01 1rja s ARG 57 Cb -0.12 -2.79 0.47 0.00 -1.56 0.00 0.00 34.95 30.94 1rja s ARG 57 CO 0.18 0.38 1.40 0.54 -0.81 0.00 0.00 175.30 177.00 1rja n ARG 58 N -0.44 2.69 -3.25 5.12 1.74 0.19 -4.92 116.66 117.79 1rja n ARG 58 Ca -0.03 -1.91 -0.07 0.00 -0.77 0.00 0.00 57.85 55.07 1rja n ARG 58 Cb 0.53 -1.87 0.00 0.00 -1.02 0.00 0.00 32.46 30.11 1rja n ARG 58 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1rja n ALA 59 N -0.01 -2.60 0.00 7.54 0.00 -1.26 -4.57 120.51 119.61 1rja n ALA 59 Ca 0.26 -0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.70 1rja n ALA 59 Cb 1.01 -1.43 0.00 0.00 0.00 0.00 0.00 19.45 19.03 1rja n ALA 59 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1rja n GLY 60 N -1.63 1.85 0.00 0.00 0.00 -1.26 -5.02 105.19 99.13 1rja n GLY 60 Ca -0.08 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.79 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 0.00 0.05 0.00 -0.02 0.00 -1.26 -5.16 105.19 98.80 1rja n GLY 61 Ca 0.00 0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.22 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 -3.56 1.61 1.74 -0.10 -4.18 116.66 112.17 1rja n ARG 62 Ca 0.00 0.00 -0.35 0.00 -0.77 0.00 0.00 57.85 56.73 1rja n ARG 62 Cb 0.00 0.00 -0.05 0.00 -1.02 0.00 0.00 32.46 31.39 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 4.36 -0.29 0.55 2.01 0.50 0.55 118.68 126.36 1rja s LEU 63 Ca 0.00 0.81 0.03 0.00 0.01 0.00 0.00 54.13 54.98 1rja s LEU 63 Cb 0.00 -2.97 0.18 0.00 0.01 0.00 0.00 46.19 43.41 1rja s LEU 63 CO 0.00 0.18 0.49 -1.38 1.01 0.00 0.00 176.35 176.64 1rja s HIS 64 N -1.38 -1.35 0.25 0.29 -3.43 0.53 0.13 115.29 110.33 1rja s HIS 64 Ca 0.33 0.72 0.36 0.00 -0.80 0.00 0.00 55.06 55.67 1rja s HIS 64 Cb -0.14 0.07 1.76 0.00 -1.43 0.00 0.00 32.58 32.84 1rja s HIS 64 CO 0.18 -1.00 2.09 -0.07 -2.00 0.00 0.00 174.74 173.93 1rja h LEU 65 N 8.09 0.00 -8.51 5.38 4.07 -1.70 -3.03 115.31 119.62 1rja h LEU 65 Ca -0.07 0.00 -0.25 0.00 0.08 0.00 0.00 57.88 57.63 1rja h LEU 65 Cb 1.15 0.00 -0.09 0.00 1.08 0.00 0.00 40.66 42.80 1rja h LEU 65 CO 0.22 0.00 -0.21 0.20 -1.08 0.00 0.00 178.44 177.57 1rja s ASN 66 N -5.13 0.79 -0.00 -0.43 -0.87 -1.26 -4.71 114.94 103.32 1rja s ASN 66 Ca -0.02 -1.43 0.00 0.00 -1.57 0.00 0.00 52.86 49.85 1rja s ASN 66 Cb 0.10 0.64 0.01 0.00 -0.02 0.00 0.00 41.25 41.98 1rja s ASN 66 CO 0.43 -1.25 0.68 -0.62 -2.57 0.00 0.00 177.10 173.77 1rja n GLU 67 N -0.53 1.03 -0.10 -0.60 1.02 -1.26 -3.11 120.64 117.07 1rja n GLU 67 Ca 0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 1rja n GLU 67 Cb 0.62 -1.34 0.00 0.00 -0.02 0.00 0.00 31.44 30.70 1rja n GLU 67 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1rja n ALA 68 N 0.17 1.21 -2.91 0.62 0.00 -1.26 -4.95 120.51 113.39 1rja n ALA 68 Ca 0.00 -0.36 -0.16 0.00 0.00 0.00 0.00 53.44 52.92 1rja n ALA 68 Cb 0.34 -0.06 -0.01 0.00 0.00 0.00 0.00 19.45 19.72 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 0.82 -3.03 0.00 0.24 -1.18 -5.00 118.33 110.17 1rja n VAL 69 Ca 0.00 -4.17 -0.40 0.00 -2.04 0.00 0.00 64.34 57.74 1rja n VAL 69 Cb 0.53 -0.13 -0.05 0.00 -1.47 0.00 0.00 33.84 32.71 1rja n VAL 69 CO 0.00 0.00 0.00 -0.44 -2.14 0.00 0.00 176.83 174.25 1rja s SER 70 N -2.89 7.12 -0.23 -1.34 0.01 -1.25 -3.85 113.70 111.27 1rja s SER 70 Ca 0.37 1.34 -0.09 0.00 1.31 0.00 0.00 55.95 58.88 1rja s SER 70 Cb 0.39 -2.44 0.09 0.00 0.21 0.00 0.00 66.02 64.27 1rja s SER 70 CO -0.05 -0.00 0.51 -0.36 0.41 0.00 0.00 173.24 173.75 1rja s PHE 71 N 0.12 -0.93 0.04 2.43 0.08 0.34 -4.92 117.98 115.15 1rja s PHE 71 Ca 0.37 1.76 0.02 0.00 0.12 0.00 0.00 56.93 59.20 1rja s PHE 71 Cb -0.19 0.47 0.15 0.00 -0.57 0.00 0.00 43.02 42.87 1rja s PHE 71 CO 0.21 -0.51 0.19 1.47 -0.10 0.00 0.00 175.22 176.49 1rja n LEU 72 N 5.03 0.03 -4.05 -0.37 -0.00 -1.26 0.19 117.00 116.57 1rja n LEU 72 Ca -0.14 0.20 -0.13 0.00 -0.00 0.00 0.00 56.01 55.94 1rja n LEU 72 Cb 0.52 -0.10 -0.04 0.00 -0.00 0.00 0.00 43.42 43.80 1rja n LEU 72 CO 0.00 -0.22 0.17 -0.55 -0.00 0.00 0.00 177.39 176.79 1rja s SER 73 N -4.95 0.60 0.05 1.45 0.15 -1.26 -0.92 113.70 108.82 1rja s SER 73 Ca -0.01 -1.34 -0.29 0.00 0.70 0.00 0.00 55.95 55.01 1rja s SER 73 Cb 0.04 0.66 -0.15 0.00 -1.71 0.00 0.00 66.02 64.86 1rja s SER 73 CO 0.10 -1.29 1.44 -0.07 1.20 0.00 0.00 173.24 174.61 1rja h LEU 74 N 2.15 -0.96 -0.89 3.45 -0.00 -1.94 0.36 115.31 117.47 1rja h LEU 74 Ca -0.28 0.05 0.28 0.00 -0.00 0.00 0.00 57.88 57.93 1rja h LEU 74 Cb 1.24 0.28 -0.16 0.00 -0.00 0.00 0.00 40.66 42.02 1rja h LEU 74 CO 0.39 -0.59 0.15 -2.65 -0.00 0.00 0.00 178.44 175.73 1rja n PRO 75 N -4.82 -0.07 0.14 1.13 -0.01 -1.26 0.13 135.00 130.25 1rja n PRO 75 Ca -0.12 1.30 -0.25 0.00 -0.01 0.00 0.00 63.50 64.43 1rja n PRO 75 Cb 0.39 -2.14 -0.16 0.00 -0.01 0.00 0.00 33.50 31.59 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 0.55 -0.37 -0.52 4.39 -1.88 -2.47 114.58 114.27 1rja h GLU 76 Ca 0.60 -0.91 0.03 0.00 0.34 0.00 0.00 59.36 59.41 1rja h GLU 76 Cb 1.36 0.34 -0.03 0.00 -0.10 0.00 0.00 28.75 30.31 1rja h GLU 76 CO -0.79 1.44 0.18 1.25 -1.16 0.00 0.00 179.01 179.92 1rja h LEU 77 N 0.14 0.26 -1.03 1.33 7.12 0.49 -1.48 115.31 122.14 1rja h LEU 77 Ca -0.25 0.02 -0.09 0.00 0.13 0.00 0.00 57.88 57.69 1rja h LEU 77 Cb 2.13 -0.03 -0.01 0.00 -0.53 0.00 0.00 40.66 42.22 1rja h LEU 77 CO 0.27 0.19 -0.32 0.58 -0.13 0.00 0.00 178.44 179.04 1rja h VAL 78 N 0.38 1.27 -0.45 1.05 2.07 0.10 -2.66 116.25 118.01 1rja h VAL 78 Ca 0.16 -1.31 0.09 0.00 0.82 0.00 0.00 66.70 66.45 1rja h VAL 78 Cb 0.07 1.51 -0.08 0.00 -1.52 0.00 0.00 31.29 31.28 1rja h VAL 78 CO -0.11 0.40 -0.04 -1.13 0.02 0.00 0.00 177.57 176.70 1rja h ASN 79 N 0.26 -0.28 -0.07 0.57 -1.24 -0.78 0.30 115.58 114.33 1rja h ASN 79 Ca 0.03 0.12 -0.10 0.00 0.71 0.00 0.00 56.30 57.06 1rja h ASN 79 Cb 0.69 0.22 -0.01 0.00 0.73 0.00 0.00 38.32 39.95 1rja h ASN 79 CO 0.05 -0.09 -0.26 0.22 -1.29 0.00 0.00 177.43 176.06 1rja h TYR 80 N 0.07 0.58 -0.32 0.67 3.20 -1.32 -2.35 116.97 117.49 1rja h TYR 80 Ca 0.22 -0.13 -0.02 0.00 3.14 0.00 0.00 58.73 61.94 1rja h TYR 80 Cb 0.33 -0.14 -0.02 0.00 1.54 0.00 0.00 36.73 38.44 1rja h TYR 80 CO -0.33 0.73 0.11 0.45 -1.64 0.00 0.00 178.16 177.48 1rja h HIS 81 N 0.45 0.45 -0.04 -3.82 3.86 -0.55 0.88 115.15 116.37 1rja h HIS 81 Ca 0.06 -0.01 -0.13 0.00 -1.16 0.00 0.00 60.37 59.13 1rja h HIS 81 Cb 0.69 -0.14 -0.01 0.00 1.06 0.00 0.00 27.41 29.00 1rja h HIS 81 CO 0.02 0.37 -0.57 -0.09 0.86 0.00 0.00 177.93 178.53 1rja h ARG 82 N 0.45 0.12 0.03 2.45 2.43 0.01 -3.17 114.38 116.70 1rja h ARG 82 Ca 0.11 -0.08 -0.00 0.00 -0.81 0.00 0.00 59.98 59.20 1rja h ARG 82 Cb 0.13 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 29.69 1rja h ARG 82 CO -0.01 0.66 -0.02 0.00 -1.51 0.00 0.00 179.97 179.09 1rja h ALA 83 N 1.33 -0.18 -2.66 2.80 0.00 -1.07 -3.40 119.26 116.09 1rja h ALA 83 Ca -0.00 -0.01 -0.66 0.00 0.00 0.00 0.00 54.91 54.24 1rja h ALA 83 Cb 1.03 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.77 1rja h ALA 83 CO 0.08 -0.17 -0.44 -0.65 0.00 0.00 0.00 179.25 178.07 1rja s GLN 84 N -1.51 3.51 -0.03 0.00 -1.52 0.21 -4.93 119.66 115.39 1rja s GLN 84 Ca -0.01 -0.07 0.17 0.00 -1.95 0.00 0.00 55.36 53.51 1rja s GLN 84 Cb 0.00 -3.19 0.54 0.00 -0.22 0.00 0.00 33.01 30.15 1rja s GLN 84 CO 0.02 0.76 1.44 0.43 -0.25 0.00 0.00 175.29 177.69 1rja n SER 85 N 1.88 3.45 0.00 5.90 7.64 -1.26 -4.14 113.62 127.08 1rja n SER 85 Ca -0.18 -2.13 0.00 0.00 1.01 0.00 0.00 58.87 57.56 1rja n SER 85 Cb 0.54 -0.44 0.00 0.00 -1.01 0.00 0.00 64.21 63.30 1rja n SER 85 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 1rja n LEU 86 N 1.10 0.00 -2.48 -3.43 7.94 -1.26 -1.04 117.00 117.83 1rja n LEU 86 Ca 0.20 0.49 -0.36 0.00 -1.11 0.00 0.00 56.01 55.24 1rja n LEU 86 Cb 0.59 -0.17 0.06 0.00 0.53 0.00 0.00 43.42 44.44 1rja n LEU 86 CO 0.16 -0.17 1.40 -0.24 -1.11 0.00 0.00 177.39 177.43 1rja n SER 87 N -1.75 7.48 -3.63 1.96 2.88 -1.26 -4.88 113.62 114.42 1rja n SER 87 Ca 0.00 -3.80 -0.04 0.00 -1.33 0.00 0.00 58.87 53.70 1rja n SER 87 Cb 0.00 -0.96 -0.06 0.00 -0.75 0.00 0.00 64.21 62.44 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 -3.88 -1.05 0.22 0.66 2.46 -0.20 -4.86 115.29 108.63 1rja s HIS 88 Ca 0.60 2.00 -0.12 0.00 0.47 0.00 0.00 55.06 58.02 1rja s HIS 88 Cb 0.48 0.63 0.29 0.00 -0.13 0.00 0.00 32.58 33.85 1rja s HIS 88 CO -0.12 -0.52 1.35 0.41 -2.47 0.00 0.00 174.74 173.38 1rja n GLY 89 N 4.59 -1.66 3.14 1.59 0.00 -1.26 -4.54 105.19 107.05 1rja n GLY 89 Ca -0.17 0.96 -0.09 0.00 0.00 0.00 0.00 46.02 46.71 1rja n GLY 89 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1rja s LEU 90 N -10.67 2.15 -0.39 0.99 2.96 -1.26 -4.98 118.68 107.48 1rja s LEU 90 Ca -0.12 -1.11 -0.28 0.00 -0.22 0.00 0.00 54.13 52.39 1rja s LEU 90 Cb 0.20 0.17 -0.01 0.00 0.50 0.00 0.00 46.19 47.05 1rja s LEU 90 CO 0.64 -0.63 1.64 -0.13 -1.32 0.00 0.00 176.35 176.55 1rja s ARG 91 N -3.96 3.38 -0.93 1.98 0.52 -1.26 -4.84 118.95 113.83 1rja s ARG 91 Ca 0.17 1.15 -0.23 0.00 -0.52 0.00 0.00 55.73 56.29 1rja s ARG 91 Cb 0.07 -4.14 -0.24 0.00 0.52 0.00 0.00 34.95 31.16 1rja s ARG 91 CO -0.03 -1.81 2.47 1.28 0.02 0.00 0.00 175.30 177.24 1rja n LEU 92 N 9.87 0.06 0.00 2.53 4.32 -1.20 -4.64 117.00 127.94 1rja n LEU 92 Ca 0.20 -0.25 0.00 0.00 -0.02 0.00 0.00 56.01 55.94 1rja n LEU 92 Cb 0.48 -0.92 0.00 0.00 -1.62 0.00 0.00 43.42 41.35 1rja n LEU 92 CO 0.69 -1.18 0.00 0.00 -1.22 0.00 0.00 177.39 175.68 1rja n ALA 93 N 10.12 0.00 -2.02 -1.18 0.00 -1.13 -4.35 120.51 121.95 1rja n ALA 93 Ca 0.62 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.87 1rja n ALA 93 Cb 0.15 0.00 0.05 0.00 0.00 0.00 0.00 19.45 19.65 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 -4.55 4.51 0.62 0.00 0.00 -1.26 -4.91 121.76 116.16 1rja s ALA 94 Ca 0.00 -1.92 -0.08 0.00 0.00 0.00 0.00 51.96 49.97 1rja s ALA 94 Cb 0.00 -1.60 0.01 0.00 0.00 0.00 0.00 23.12 21.53 1rja s ALA 94 CO 0.00 -0.74 0.95 -1.25 0.00 0.00 0.00 175.76 174.72 1rja s PRO 95 N -4.62 2.96 -0.83 0.00 0.04 -1.16 -1.55 135.00 129.84 1rja s PRO 95 Ca 0.60 0.16 -0.26 0.00 0.04 0.00 0.00 61.00 61.55 1rja s PRO 95 Cb -0.07 -2.20 0.03 0.00 0.04 0.00 0.00 34.50 32.30 1rja s PRO 95 CO 0.38 -0.76 1.36 0.00 0.04 0.00 0.00 177.00 178.02 1rja n ARG 97 N 9.20 2.61 -3.94 0.00 1.74 -1.26 -5.00 116.66 120.02 1rja n ARG 97 Ca 0.14 0.92 -0.24 0.00 -0.77 0.00 0.00 57.85 57.90 1rja n ARG 97 Cb 0.50 -2.66 -0.03 0.00 -1.02 0.00 0.00 32.46 29.25 1rja n ARG 97 CO 0.00 0.00 0.00 0.21 -1.52 0.00 0.00 177.63 176.32 1rja s LYS 98 N -1.37 3.44 0.04 5.56 2.20 -1.26 -4.81 119.74 123.54 1rja s LYS 98 Ca 0.58 -0.66 0.00 0.00 -0.36 0.00 0.00 55.97 55.54 1rja s LYS 98 Cb -0.50 -2.92 0.00 0.00 -1.51 0.00 0.00 37.83 32.90 1rja s LYS 98 CO 0.57 0.47 0.00 0.72 -0.36 0.00 0.00 175.35 176.75 1rja n HIS 99 N -0.95 -2.08 0.58 4.03 8.25 -1.26 -4.99 115.22 118.80 1rja n HIS 99 Ca -0.08 0.13 0.05 0.00 -0.26 0.00 0.00 57.72 57.56 1rja n HIS 99 Cb 0.55 0.76 0.27 0.00 1.12 0.00 0.00 29.99 32.70 1rja n HIS 99 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07