#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rja n GLU 2 N 0.00 -2.85 0.33 1.43 -0.58 -1.26 -4.25 120.64 113.46 1rja n GLU 2 Ca 0.00 2.35 0.21 0.00 -0.42 0.00 0.00 57.16 59.31 1rja n GLU 2 Cb 0.00 -4.15 1.14 0.00 -0.57 0.00 0.00 31.44 27.86 1rja n GLU 2 CO 0.00 0.00 0.00 -1.00 -0.48 0.00 0.00 177.13 175.65 1rja h PRO 3 N 2.49 0.00 -3.13 3.49 0.13 -1.92 -3.39 132.00 129.67 1rja h PRO 3 Ca -0.14 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.99 1rja h PRO 3 Cb 0.31 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.44 1rja h PRO 3 CO 0.05 0.00 -0.08 0.91 -0.23 0.00 0.00 178.00 178.66 1rja n TRP 4 N -3.19 -0.26 -2.02 1.56 7.02 -1.26 -3.28 117.44 116.00 1rja n TRP 4 Ca -0.03 0.13 -0.42 0.00 -1.02 0.00 0.00 57.50 56.16 1rja n TRP 4 Cb 0.09 -1.66 -0.03 0.00 -2.42 0.00 0.00 31.31 27.30 1rja n TRP 4 CO 0.00 0.00 0.00 -0.59 -2.02 0.00 0.00 177.69 175.08 1rja s PHE 5 N -0.08 1.99 0.18 -5.99 -0.71 -1.26 -3.00 117.98 109.12 1rja s PHE 5 Ca -0.01 0.28 0.04 0.00 -1.04 0.00 0.00 56.93 56.21 1rja s PHE 5 Cb 0.00 -3.92 -0.04 0.00 -1.21 0.00 0.00 43.02 37.86 1rja s PHE 5 CO 0.05 -3.65 0.23 -0.06 -1.34 0.00 0.00 175.22 170.45 1rja s PHE 6 N 4.35 3.31 -0.13 3.49 0.08 0.51 -4.92 117.98 124.67 1rja s PHE 6 Ca 0.73 0.02 0.15 0.00 0.12 0.00 0.00 56.93 57.95 1rja s PHE 6 Cb -0.32 -1.56 0.30 0.00 -0.57 0.00 0.00 43.02 40.87 1rja s PHE 6 CO 0.29 0.51 1.15 0.41 -0.10 0.00 0.00 175.22 177.48 1rja n GLY 7 N -0.68 4.11 1.05 4.36 0.00 -1.26 -3.60 105.19 109.18 1rja n GLY 7 Ca -0.08 -1.03 -0.00 0.00 0.00 0.00 0.00 46.02 44.91 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 0.01 5.66 1.00 0.00 -4.36 -1.26 -5.05 121.20 117.20 1rja s ILE 9 Ca 0.00 -3.01 -0.17 0.00 -0.26 0.00 0.00 60.65 57.22 1rja s ILE 9 Cb 0.02 -4.46 -0.04 0.00 1.25 0.00 0.00 42.46 39.24 1rja s ILE 9 CO -0.01 -1.10 -0.24 -1.20 0.24 0.00 0.00 174.94 172.63 1rja n SER 10 N 3.28 -3.48 0.26 4.36 7.64 -1.26 -4.34 113.62 120.07 1rja n SER 10 Ca 0.19 0.18 0.18 0.00 1.01 0.00 0.00 58.87 60.42 1rja n SER 10 Cb 0.43 -0.95 0.90 0.00 -1.01 0.00 0.00 64.21 63.57 1rja n SER 10 CO 0.00 0.00 0.00 -0.09 -3.01 0.00 0.00 175.04 171.94 1rja h ARG 11 N -1.41 0.00 0.00 1.43 2.43 -1.98 0.21 114.38 115.07 1rja h ARG 11 Ca -0.45 0.00 -0.13 0.00 -0.81 0.00 0.00 59.98 58.59 1rja h ARG 11 Cb 1.31 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.84 1rja h ARG 11 CO 0.30 0.00 -0.64 0.77 -1.51 0.00 0.00 179.97 178.89 1rja h SER 12 N 0.00 0.00 0.00 -3.80 0.02 -2.00 -2.88 113.55 104.88 1rja h SER 12 Ca 0.05 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 61.00 1rja h SER 12 Cb 0.46 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.00 1rja h SER 12 CO -0.00 0.64 -0.06 -0.33 -1.14 0.00 0.00 176.83 175.94 1rja h GLU 13 N 0.00 0.00 -0.92 3.45 4.39 -0.86 -3.10 114.58 117.54 1rja h GLU 13 Ca -0.01 0.00 0.25 0.00 0.34 0.00 0.00 59.36 59.95 1rja h GLU 13 Cb 1.13 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.74 1rja h GLU 13 CO 0.08 0.41 0.65 0.00 -1.16 0.00 0.00 179.01 178.99 1rja h ALA 14 N -0.61 2.73 0.42 3.43 0.00 -1.54 1.85 119.26 125.54 1rja h ALA 14 Ca -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 1rja h ALA 14 Cb 0.44 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1rja h ALA 14 CO -0.01 -1.00 -0.20 0.28 0.00 0.00 0.00 179.25 178.33 1rja h VAL 15 N 0.08 0.28 0.00 0.00 2.07 -1.61 -0.74 116.25 116.33 1rja h VAL 15 Ca 0.45 -0.62 0.00 0.00 0.82 0.00 0.00 66.70 67.35 1rja h VAL 15 Cb 1.64 0.44 0.00 0.00 -1.52 0.00 0.00 31.29 31.85 1rja h VAL 15 CO -0.05 0.06 0.00 0.54 0.02 0.00 0.00 177.57 178.14 1rja n ARG 16 N -5.16 0.38 -0.10 1.57 1.74 -0.58 -2.98 116.66 111.52 1rja n ARG 16 Ca -0.09 0.03 -0.22 0.00 -0.77 0.00 0.00 57.85 56.81 1rja n ARG 16 Cb 0.27 -1.50 -0.11 0.00 -1.02 0.00 0.00 32.46 30.10 1rja n ARG 16 CO 0.00 0.00 0.00 -0.09 -1.52 0.00 0.00 177.63 176.02 1rja h ARG 17 N 0.00 0.00 -0.95 5.56 2.43 0.29 -2.36 114.38 119.34 1rja h ARG 17 Ca 0.00 0.00 0.04 0.00 -0.81 0.00 0.00 59.98 59.21 1rja h ARG 17 Cb 0.25 0.00 -0.05 0.00 -0.42 0.00 0.00 29.97 29.75 1rja h ARG 17 CO 0.00 0.98 0.63 -0.07 -1.51 0.00 0.00 179.97 179.99 1rja h LEU 18 N -1.00 1.04 0.00 3.80 -0.00 -1.18 -1.81 115.31 116.17 1rja h LEU 18 Ca -0.34 -0.01 -0.20 0.00 -0.00 0.00 0.00 57.88 57.33 1rja h LEU 18 Cb 1.29 -0.24 -0.03 0.00 -0.00 0.00 0.00 40.66 41.68 1rja h LEU 18 CO -0.21 0.71 -0.96 1.56 -0.00 0.00 0.00 178.44 179.54 1rja h GLN 19 N 1.20 0.00 -7.44 1.13 4.20 -1.71 -3.42 115.11 109.07 1rja h GLN 19 Ca 0.38 0.00 -0.42 0.00 0.06 0.00 0.00 58.65 58.66 1rja h GLN 19 Cb 0.00 0.00 0.18 0.00 0.30 0.00 0.00 27.48 27.97 1rja h GLN 19 CO -0.11 0.88 0.18 0.00 -0.67 0.00 0.00 178.83 179.11 1rja s ALA 20 N -2.75 0.87 0.22 3.87 0.00 -0.68 -4.76 121.76 118.54 1rja s ALA 20 Ca 0.01 -0.88 0.00 0.00 0.00 0.00 0.00 51.96 51.09 1rja s ALA 20 Cb 0.09 -2.91 0.00 0.00 0.00 0.00 0.00 23.12 20.31 1rja s ALA 20 CO 0.81 -3.32 0.00 0.39 0.00 0.00 0.00 175.76 173.64 1rja n GLU 21 N -4.54 -1.77 0.00 0.00 -0.58 -1.26 -2.71 120.64 109.78 1rja n GLU 21 Ca 0.12 1.21 0.01 0.00 -0.42 0.00 0.00 57.16 58.07 1rja n GLU 21 Cb 0.59 -2.20 0.03 0.00 -0.57 0.00 0.00 31.44 29.30 1rja n GLU 21 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1rja n GLY 22 N -2.89 -0.21 0.95 0.62 0.00 -1.26 -4.76 105.19 97.64 1rja n GLY 22 Ca -0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 46.02 45.99 1rja n GLY 22 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1rja n ASN 23 N -0.58 -0.53 -4.72 1.61 3.02 -1.10 -4.74 115.26 108.21 1rja n ASN 23 Ca 0.01 -0.31 -0.42 0.00 -0.03 0.00 0.00 54.58 53.83 1rja n ASN 23 Cb 0.00 -0.17 -0.03 0.00 -0.61 0.00 0.00 39.78 38.98 1rja n ASN 23 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1rja s ALA 24 N 0.00 3.66 0.14 5.41 0.00 -1.26 -4.82 121.76 124.89 1rja s ALA 24 Ca 0.16 1.24 -0.16 0.00 0.00 0.00 0.00 51.96 53.20 1rja s ALA 24 Cb -0.10 -3.57 -0.10 0.00 0.00 0.00 0.00 23.12 19.35 1rja s ALA 24 CO 0.07 -0.69 0.26 0.25 0.00 0.00 0.00 175.76 175.65 1rja n THR 25 N 3.66 1.04 0.00 0.00 -2.24 -1.26 -1.68 114.28 113.80 1rja n THR 25 Ca 0.11 -0.29 0.00 0.00 -2.27 0.00 0.00 64.05 61.60 1rja n THR 25 Cb 0.41 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.64 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 1.21 2.84 3.71 3.38 0.00 -0.99 -4.42 105.19 110.92 1rja n GLY 26 Ca 0.10 0.00 -0.64 0.00 0.00 0.00 0.00 46.02 45.48 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 -1.83 -1.34 -2.48 4.61 0.00 -0.68 -2.40 120.51 116.40 1rja n ALA 27 Ca 0.00 0.49 -0.22 0.00 0.00 0.00 0.00 53.44 53.71 1rja n ALA 27 Cb 0.00 -1.98 -0.11 0.00 0.00 0.00 0.00 19.45 17.36 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 2.71 1.76 -0.18 0.00 -0.71 -0.68 -2.14 117.98 118.75 1rja s PHE 28 Ca 1.01 -0.47 -0.20 0.00 -1.04 0.00 0.00 56.93 56.24 1rja s PHE 28 Cb -1.36 -0.90 0.05 0.00 -1.21 0.00 0.00 43.02 39.60 1rja s PHE 28 CO 0.75 0.28 0.54 -0.48 -1.34 0.00 0.00 175.22 174.97 1rja s LEU 29 N -2.48 -0.06 -0.22 -1.99 0.05 -0.92 -2.68 118.68 110.38 1rja s LEU 29 Ca 0.13 1.00 -0.03 0.00 0.05 0.00 0.00 54.13 55.28 1rja s LEU 29 Cb -0.07 1.88 -0.00 0.00 -2.05 0.00 0.00 46.19 45.95 1rja s LEU 29 CO 0.06 -0.24 -0.07 -0.63 -0.55 0.00 0.00 176.35 174.92 1rja s ILE 30 N 0.06 3.14 0.47 1.48 -1.09 -1.16 -1.98 121.20 122.13 1rja s ILE 30 Ca -0.02 -0.61 0.04 0.00 -2.23 0.00 0.00 60.65 57.83 1rja s ILE 30 Cb -0.04 -2.44 -0.03 0.00 -1.58 0.00 0.00 42.46 38.38 1rja s ILE 30 CO 0.02 0.41 0.11 0.00 -1.23 0.00 0.00 174.94 174.25 1rja s ARG 31 N 1.44 2.16 -0.04 2.79 1.70 -0.32 0.19 118.95 126.86 1rja s ARG 31 Ca 0.05 -2.16 -0.25 0.00 -0.47 0.00 0.00 55.73 52.90 1rja s ARG 31 Cb -0.14 -1.74 -0.04 0.00 -0.57 0.00 0.00 34.95 32.46 1rja s ARG 31 CO -0.05 -0.29 0.77 0.14 -1.08 0.00 0.00 175.30 174.80 1rja s VAL 32 N -2.77 4.99 -0.42 4.99 -7.23 -1.24 -0.22 120.40 118.50 1rja s VAL 32 Ca 0.24 1.60 -0.35 0.00 -1.81 0.00 0.00 61.98 61.66 1rja s VAL 32 Cb 0.03 -4.11 -0.12 0.00 0.56 0.00 0.00 36.38 32.74 1rja s VAL 32 CO 0.13 0.23 2.24 -1.54 -0.31 0.00 0.00 175.10 175.86 1rja n SER 33 N 3.76 1.88 0.08 4.85 3.41 -1.17 -4.66 113.62 121.77 1rja n SER 33 Ca 0.00 0.34 0.10 0.00 -0.26 0.00 0.00 58.87 59.06 1rja n SER 33 Cb 0.51 -1.23 0.42 0.00 -0.26 0.00 0.00 64.21 63.65 1rja n SER 33 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1rja n GLU 34 N 8.23 0.12 0.05 4.33 -0.58 -1.26 -4.13 120.64 127.40 1rja n GLU 34 Ca 0.44 0.34 0.00 0.00 -0.42 0.00 0.00 57.16 57.52 1rja n GLU 34 Cb 0.22 -1.72 0.00 0.00 -0.57 0.00 0.00 31.44 29.37 1rja n GLU 34 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 1rja n LYS 35 N -1.94 0.00 -0.48 3.49 5.02 -1.26 -5.09 118.16 117.89 1rja n LYS 35 Ca 0.03 0.00 -0.18 0.00 -2.02 0.00 0.00 58.31 56.14 1rja n LYS 35 Cb 0.21 -0.42 0.16 0.00 -0.02 0.00 0.00 35.03 34.96 1rja n LYS 35 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 1rja n PRO 36 N -3.42 -2.58 -4.93 1.97 -0.02 -1.26 -5.01 135.00 119.75 1rja n PRO 36 Ca 0.00 -0.77 -0.29 0.00 -2.02 0.00 0.00 63.50 60.43 1rja n PRO 36 Cb 0.00 -1.51 -0.17 0.00 -0.02 0.00 0.00 33.50 31.80 1rja n PRO 36 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1rja s SER 37 N -2.10 2.48 -1.43 2.55 0.15 -1.26 -4.77 113.70 109.31 1rja s SER 37 Ca 0.38 -0.44 -0.05 0.00 0.70 0.00 0.00 55.95 56.55 1rja s SER 37 Cb -0.07 -1.09 0.03 0.00 -1.71 0.00 0.00 66.02 63.19 1rja s SER 37 CO 0.34 0.11 0.66 0.00 1.20 0.00 0.00 173.24 175.55 1rja n ALA 38 N 3.59 -1.79 -3.22 5.45 0.00 -1.26 -4.92 120.51 118.35 1rja n ALA 38 Ca -0.20 -0.12 -0.04 0.00 0.00 0.00 0.00 53.44 53.08 1rja n ALA 38 Cb 0.52 -2.42 -0.01 0.00 0.00 0.00 0.00 19.45 17.54 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 -2.94 -0.14 -3.84 0.00 8.00 -1.26 -4.40 116.55 111.96 1rja n ASP 39 Ca -0.20 -1.39 -0.12 0.00 0.71 0.00 0.00 54.79 53.79 1rja n ASP 39 Cb 0.63 0.32 -0.14 0.00 -0.02 0.00 0.00 41.12 41.91 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 -2.49 -0.05 -0.19 1.24 1.51 -0.46 -3.04 117.35 113.87 1rja s TYR 40 Ca 0.07 0.14 -0.05 0.00 -1.01 0.00 0.00 57.07 56.22 1rja s TYR 40 Cb 0.00 -0.00 -0.03 0.00 -0.11 0.00 0.00 41.96 41.82 1rja s TYR 40 CO 0.05 -0.03 0.01 0.14 -1.11 0.00 0.00 175.55 174.60 1rja s VAL 41 N 0.14 4.17 0.00 0.71 -7.23 0.69 0.20 120.40 119.08 1rja s VAL 41 Ca -0.01 -0.25 -0.01 0.00 -1.81 0.00 0.00 61.98 59.91 1rja s VAL 41 Cb -0.02 -2.87 -0.04 0.00 0.56 0.00 0.00 36.38 34.01 1rja s VAL 41 CO -0.00 0.45 0.11 -0.22 -0.31 0.00 0.00 175.10 175.12 1rja s LEU 42 N 0.70 4.02 0.07 1.32 2.96 0.39 -1.18 118.68 126.97 1rja s LEU 42 Ca 0.00 0.19 0.03 0.00 -0.22 0.00 0.00 54.13 54.13 1rja s LEU 42 Cb -0.14 -2.39 -0.03 0.00 0.50 0.00 0.00 46.19 44.13 1rja s LEU 42 CO 0.02 0.26 -0.09 -0.94 -1.32 0.00 0.00 176.35 174.28 1rja s SER 43 N -1.85 1.20 -0.09 3.68 1.04 -0.84 0.25 113.70 117.09 1rja s SER 43 Ca 0.25 -0.73 -0.10 0.00 0.48 0.00 0.00 55.95 55.85 1rja s SER 43 Cb -0.12 0.03 0.03 0.00 0.10 0.00 0.00 66.02 66.05 1rja s SER 43 CO 0.16 -0.26 0.28 0.54 0.98 0.00 0.00 173.24 174.94 1rja s VAL 44 N -2.15 0.01 -0.91 5.02 0.11 -0.79 -2.16 120.40 119.54 1rja s VAL 44 Ca 0.00 -0.06 0.13 0.00 -2.93 0.00 0.00 61.98 59.12 1rja s VAL 44 Cb -0.05 -0.41 0.11 0.00 -1.53 0.00 0.00 36.38 34.50 1rja s VAL 44 CO -0.00 -0.03 1.40 -1.14 -3.33 0.00 0.00 175.10 171.99 1rja n ARG 45 N 2.75 0.03 0.00 1.54 0.63 -0.91 -1.62 116.66 119.08 1rja n ARG 45 Ca -0.14 0.34 0.00 0.00 -0.92 0.00 0.00 57.85 57.13 1rja n ARG 45 Cb 0.58 -1.56 0.00 0.00 0.45 0.00 0.00 32.46 31.93 1rja n ARG 45 CO 0.00 0.00 0.00 -3.47 -2.51 0.00 0.00 177.63 171.65 1rja n ASP 46 N -1.62 0.00 0.00 6.15 2.03 -1.24 0.27 116.55 122.14 1rja n ASP 46 Ca 0.02 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.33 1rja n ASP 46 Cb 0.13 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.53 1rja n ASP 46 CO 0.00 0.00 0.00 1.07 -1.92 0.00 0.00 177.20 176.35 1rja n THR 47 N 0.00 0.00 0.00 5.18 5.66 -1.26 -2.35 114.28 121.51 1rja n THR 47 Ca 0.00 -0.22 0.00 0.00 -3.05 0.00 0.00 64.05 60.78 1rja n THR 47 Cb 0.00 1.22 0.00 0.00 -1.55 0.00 0.00 70.33 70.00 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 -0.26 0.00 -1.12 1.09 6.02 0.14 -4.92 117.38 118.33 1rja n GLN 48 Ca 0.00 0.00 -0.30 0.00 -0.01 0.00 0.00 57.00 56.69 1rja n GLN 48 Cb 0.06 0.00 0.14 0.00 1.02 0.00 0.00 30.24 31.45 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 1.59 0.29 -1.58 0.00 -1.24 -4.61 121.76 115.19 1rja s ALA 49 Ca 0.00 0.09 -0.13 0.00 0.00 0.00 0.00 51.96 51.92 1rja s ALA 49 Cb 0.00 -3.24 -0.08 0.00 0.00 0.00 0.00 23.12 19.79 1rja s ALA 49 CO 0.00 -2.35 0.66 0.08 0.00 0.00 0.00 175.76 174.15 1rja s VAL 50 N -2.86 4.78 -0.20 0.00 1.01 -1.26 -4.12 120.40 117.75 1rja s VAL 50 Ca 0.64 0.75 -0.04 0.00 0.00 0.00 0.00 61.98 63.32 1rja s VAL 50 Cb -0.19 -3.61 0.08 0.00 0.00 0.00 0.00 36.38 32.66 1rja s VAL 50 CO 0.57 -0.15 0.18 -0.13 0.00 0.00 0.00 175.10 175.58 1rja s ARG 51 N -2.94 0.16 0.69 2.72 0.52 -0.64 -4.98 118.95 114.48 1rja s ARG 51 Ca 0.51 0.07 -0.07 0.00 -0.52 0.00 0.00 55.73 55.72 1rja s ARG 51 Cb -0.11 -1.38 0.05 0.00 0.52 0.00 0.00 34.95 34.03 1rja s ARG 51 CO 0.19 -0.69 1.01 -1.01 0.02 0.00 0.00 175.30 174.82 1rja s HIS 52 N 2.26 3.01 -0.21 -0.53 3.76 -1.26 -1.89 115.29 120.43 1rja s HIS 52 Ca 0.06 0.54 -0.16 0.00 -0.15 0.00 0.00 55.06 55.35 1rja s HIS 52 Cb -0.16 -3.12 0.06 0.00 1.11 0.00 0.00 32.58 30.47 1rja s HIS 52 CO -0.13 -1.31 0.53 0.71 -0.85 0.00 0.00 174.74 173.69 1rja s TYR 53 N -3.23 -0.68 -0.35 1.40 2.02 0.69 -4.90 117.35 112.30 1rja s TYR 53 Ca 0.59 1.52 -0.25 0.00 -0.37 0.00 0.00 57.07 58.56 1rja s TYR 53 Cb -0.11 0.30 0.01 0.00 -0.40 0.00 0.00 41.96 41.76 1rja s TYR 53 CO 0.46 -0.34 0.87 0.21 -1.57 0.00 0.00 175.55 175.17 1rja s LYS 54 N 0.82 3.84 -0.65 -0.62 2.36 -1.26 0.15 119.74 124.39 1rja s LYS 54 Ca -0.04 0.52 -0.17 0.00 -2.55 0.00 0.00 55.97 53.73 1rja s LYS 54 Cb -0.05 -3.79 0.14 0.00 -1.05 0.00 0.00 37.83 33.08 1rja s LYS 54 CO -0.07 -0.87 0.67 0.42 1.55 0.00 0.00 175.35 177.05 1rja s ILE 55 N 3.29 5.13 -0.01 5.43 1.01 0.53 -4.08 121.20 132.50 1rja s ILE 55 Ca 0.35 -1.53 -0.25 0.00 0.00 0.00 0.00 60.65 59.22 1rja s ILE 55 Cb -0.13 -4.45 -0.04 0.00 0.01 0.00 0.00 42.46 37.85 1rja s ILE 55 CO 0.17 -1.04 0.78 0.86 0.00 0.00 0.00 174.94 175.71 1rja s TRP 56 N 1.75 3.66 0.42 3.97 -0.11 -1.13 -1.36 118.94 126.14 1rja s TRP 56 Ca 0.11 1.42 -0.13 0.00 1.22 0.00 0.00 56.10 58.72 1rja s TRP 56 Cb -0.22 -2.87 -0.07 0.00 -1.50 0.00 0.00 33.47 28.81 1rja s TRP 56 CO 0.01 0.14 0.82 0.50 -4.62 0.00 0.00 176.95 173.80 1rja s ARG 57 N 0.50 3.86 -0.25 5.86 3.52 -1.26 0.13 118.95 131.30 1rja s ARG 57 Ca 0.41 0.62 0.02 0.00 -0.13 0.00 0.00 55.73 56.65 1rja s ARG 57 Cb -0.19 -2.33 0.36 0.00 -1.56 0.00 0.00 34.95 31.22 1rja s ARG 57 CO 0.22 -0.07 1.53 0.54 -0.81 0.00 0.00 175.30 176.71 1rja n ARG 58 N -1.23 1.69 -2.24 5.12 1.74 0.31 -4.85 116.66 117.20 1rja n ARG 58 Ca 0.04 -1.65 -0.07 0.00 -0.77 0.00 0.00 57.85 55.40 1rja n ARG 58 Cb 0.54 -1.65 -0.01 0.00 -1.02 0.00 0.00 32.46 30.32 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 -0.37 -0.73 -1.93 7.54 0.00 -1.26 -4.55 120.51 119.21 1rja n ALA 59 Ca 0.33 0.07 -0.02 0.00 0.00 0.00 0.00 53.44 53.82 1rja n ALA 59 Cb 1.11 -1.06 -0.00 0.00 0.00 0.00 0.00 19.45 19.50 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 -0.59 -0.14 1.67 0.00 0.00 -1.26 -5.06 105.19 99.81 1rja n GLY 60 Ca -0.09 -0.02 -0.01 0.00 0.00 0.00 0.00 46.02 45.91 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 -0.15 -0.74 0.00 -0.02 0.00 -1.26 -5.08 105.19 97.95 1rja n GLY 61 Ca -0.08 0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 -0.53 0.00 -3.11 1.61 1.74 0.90 -4.14 116.66 113.13 1rja n ARG 62 Ca 0.01 0.00 -0.34 0.00 -0.77 0.00 0.00 57.85 56.76 1rja n ARG 62 Cb 0.10 0.00 -0.06 0.00 -1.02 0.00 0.00 32.46 31.48 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 4.16 -0.29 0.55 2.01 0.47 0.12 118.68 125.69 1rja s LEU 63 Ca 0.00 1.35 0.04 0.00 0.01 0.00 0.00 54.13 55.53 1rja s LEU 63 Cb 0.00 -3.93 0.18 0.00 0.01 0.00 0.00 46.19 42.45 1rja s LEU 63 CO 0.00 -0.13 0.49 -1.38 1.01 0.00 0.00 176.35 176.34 1rja s HIS 64 N -1.83 -1.37 0.36 0.29 -3.43 0.12 0.14 115.29 109.56 1rja s HIS 64 Ca 0.51 0.63 0.32 0.00 -0.80 0.00 0.00 55.06 55.71 1rja s HIS 64 Cb -0.12 0.04 1.56 0.00 -1.43 0.00 0.00 32.58 32.62 1rja s HIS 64 CO 0.19 -1.03 2.08 -0.07 -2.00 0.00 0.00 174.74 173.90 1rja h LEU 65 N 8.08 0.00 -8.71 5.38 4.07 -1.71 -2.98 115.31 119.44 1rja h LEU 65 Ca -0.05 0.00 -0.33 0.00 0.08 0.00 0.00 57.88 57.57 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 0.21 0.08 -0.54 0.20 -1.08 0.00 0.00 178.44 177.31 1rja s ASN 66 N -5.87 0.81 0.00 -0.43 0.01 -1.26 -4.69 114.94 103.51 1rja s ASN 66 Ca -0.02 -1.54 0.00 0.00 -0.71 0.00 0.00 52.86 50.59 1rja s ASN 66 Cb 0.12 0.47 0.00 0.00 0.41 0.00 0.00 41.25 42.25 1rja s ASN 66 CO 0.55 -0.96 0.49 -1.84 -1.51 0.00 0.00 177.10 173.83 1rja n GLU 67 N -0.43 0.97 -0.23 -0.60 0.00 -1.26 -3.11 120.64 115.98 1rja n GLU 67 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.20 1rja n GLU 67 Cb 0.64 -1.48 0.00 0.00 0.00 0.00 0.00 31.44 30.60 1rja n GLU 67 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1rja n ALA 68 N 0.02 1.46 -3.09 -1.84 0.00 -1.26 -4.95 120.51 110.84 1rja n ALA 68 Ca 0.00 -0.46 -0.19 0.00 0.00 0.00 0.00 53.44 52.79 1rja n ALA 68 Cb 0.24 -0.14 -0.03 0.00 0.00 0.00 0.00 19.45 19.52 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 0.47 -3.01 0.00 0.24 -1.18 -5.08 118.33 109.76 1rja n VAL 69 Ca 0.00 -4.62 -0.40 0.00 -2.04 0.00 0.00 64.34 57.28 1rja n VAL 69 Cb 0.56 -0.37 -0.05 0.00 -1.47 0.00 0.00 33.84 32.51 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 -2.67 7.14 -0.20 -1.34 0.01 -1.25 -3.96 113.70 111.42 1rja s SER 70 Ca 0.40 1.36 -0.08 0.00 1.31 0.00 0.00 55.95 58.95 1rja s SER 70 Cb 0.35 -2.45 0.09 0.00 0.21 0.00 0.00 66.02 64.22 1rja s SER 70 CO -0.08 -0.02 0.45 -0.36 0.41 0.00 0.00 173.24 173.64 1rja s PHE 71 N 0.18 -0.81 0.01 2.43 0.08 0.36 -4.92 117.98 115.31 1rja s PHE 71 Ca 0.38 1.56 0.00 0.00 0.12 0.00 0.00 56.93 58.99 1rja s PHE 71 Cb -0.20 0.35 0.02 0.00 -0.57 0.00 0.00 43.02 42.62 1rja s PHE 71 CO 0.21 -0.47 0.03 1.47 -0.10 0.00 0.00 175.22 176.37 1rja n LEU 72 N 5.11 0.00 0.00 -0.37 -0.00 -1.26 0.18 117.00 120.66 1rja n LEU 72 Ca -0.12 0.04 -0.04 0.00 -0.00 0.00 0.00 56.01 55.88 1rja n LEU 72 Cb 0.51 -0.01 -0.01 0.00 -0.00 0.00 0.00 43.42 43.91 1rja n LEU 72 CO 0.01 -0.04 0.07 -0.24 -0.00 0.00 0.00 177.39 177.19 1rja n SER 73 N -3.39 -0.45 0.24 1.45 2.88 -1.26 -0.07 113.62 113.02 1rja n SER 73 Ca 0.01 -1.55 -0.10 0.00 -1.33 0.00 0.00 58.87 55.90 1rja n SER 73 Cb 0.02 0.83 -0.05 0.00 -0.75 0.00 0.00 64.21 64.26 1rja n SER 73 CO 0.00 0.00 0.00 -0.07 -1.23 0.00 0.00 175.04 173.74 1rja h LEU 74 N 0.00 -0.55 -1.49 2.46 3.38 -1.96 0.66 115.31 117.81 1rja h LEU 74 Ca -0.08 0.02 0.43 0.00 0.09 0.00 0.00 57.88 58.33 1rja h LEU 74 Cb 0.36 0.14 -0.12 0.00 0.09 0.00 0.00 40.66 41.13 1rja h LEU 74 CO 0.11 -0.22 0.89 1.55 0.09 0.00 0.00 178.44 180.87 1rja h PRO 75 N -1.01 0.10 0.00 1.13 0.13 -1.98 1.46 132.00 131.83 1rja h PRO 75 Ca -0.07 -0.01 -0.23 0.00 -0.87 0.00 0.00 66.00 64.83 1rja h PRO 75 Cb 0.50 -0.02 -0.04 0.00 0.13 0.00 0.00 31.00 31.57 1rja h PRO 75 CO 0.11 0.07 -1.69 0.39 -0.23 0.00 0.00 178.00 176.65 1rja n GLU 76 N -4.58 0.64 -0.12 0.86 -0.58 -1.22 -2.77 120.64 112.86 1rja n GLU 76 Ca 0.36 0.19 -0.13 0.00 -0.42 0.00 0.00 57.16 57.16 1rja n GLU 76 Cb 1.42 -1.75 -0.02 0.00 -0.57 0.00 0.00 31.44 30.53 1rja n GLU 76 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 1rja h LEU 77 N 0.00 0.95 -0.23 -4.62 7.12 0.77 -2.94 115.31 116.35 1rja h LEU 77 Ca -0.25 -0.46 -0.21 0.00 0.13 0.00 0.00 57.88 57.09 1rja h LEU 77 Cb 1.79 -0.27 0.01 0.00 -0.53 0.00 0.00 40.66 41.66 1rja h LEU 77 CO 0.05 1.21 -0.73 0.58 -0.13 0.00 0.00 178.44 179.43 1rja h VAL 78 N 0.70 1.29 -0.78 1.05 2.07 0.66 -2.85 116.25 118.38 1rja h VAL 78 Ca 0.06 -1.95 0.17 0.00 0.82 0.00 0.00 66.70 65.80 1rja h VAL 78 Cb 0.93 1.93 -0.11 0.00 -1.52 0.00 0.00 31.29 32.53 1rja h VAL 78 CO 0.09 0.62 0.27 -1.13 0.02 0.00 0.00 177.57 177.43 1rja h ASN 79 N 0.52 0.17 0.32 0.57 -1.24 -1.45 0.46 115.58 114.93 1rja h ASN 79 Ca -0.04 0.14 -0.12 0.00 0.71 0.00 0.00 56.30 56.99 1rja h ASN 79 Cb 1.34 0.15 -0.01 0.00 0.73 0.00 0.00 38.32 40.53 1rja h ASN 79 CO 0.15 0.01 -0.50 0.22 -1.29 0.00 0.00 177.43 176.02 1rja h TYR 80 N 0.35 0.26 -0.28 0.67 3.20 -1.50 -2.80 116.97 116.89 1rja h TYR 80 Ca 0.45 -0.08 -0.05 0.00 3.14 0.00 0.00 58.73 62.19 1rja h TYR 80 Cb 0.77 -0.05 -0.02 0.00 1.54 0.00 0.00 36.73 38.97 1rja h TYR 80 CO -0.21 0.68 -0.04 0.45 -1.64 0.00 0.00 178.16 177.40 1rja h HIS 81 N 0.17 0.44 -0.09 -3.82 3.86 0.06 0.19 115.15 115.96 1rja h HIS 81 Ca 0.01 -0.04 -0.16 0.00 -1.16 0.00 0.00 60.37 59.01 1rja h HIS 81 Cb 0.95 -0.13 -0.01 0.00 1.06 0.00 0.00 27.41 29.28 1rja h HIS 81 CO 0.02 0.47 -0.64 -0.09 0.86 0.00 0.00 177.93 178.55 1rja h ARG 82 N 0.41 0.34 0.16 2.45 2.43 -0.71 -3.25 114.38 116.20 1rja h ARG 82 Ca 0.09 -0.25 -0.01 0.00 -0.81 0.00 0.00 59.98 59.00 1rja h ARG 82 Cb 0.33 0.04 0.00 0.00 -0.42 0.00 0.00 29.97 29.93 1rja h ARG 82 CO 0.01 0.87 -0.07 0.00 -1.51 0.00 0.00 179.97 179.26 1rja h ALA 83 N 1.07 -0.40 -2.77 2.80 0.00 -1.25 -3.42 119.26 115.30 1rja h ALA 83 Ca -0.01 -0.05 -0.64 0.00 0.00 0.00 0.00 54.91 54.22 1rja h ALA 83 Cb 1.17 0.08 -0.07 0.00 0.00 0.00 0.00 17.79 18.97 1rja h ALA 83 CO 0.11 -0.38 -0.39 -0.65 0.00 0.00 0.00 179.25 177.94 1rja s GLN 84 N -2.30 3.74 -0.51 0.00 1.11 0.61 -4.99 119.66 117.32 1rja s GLN 84 Ca -0.03 0.03 -0.02 0.00 0.01 0.00 0.00 55.36 55.36 1rja s GLN 84 Cb 0.00 -3.25 0.34 0.00 -1.01 0.00 0.00 33.01 29.09 1rja s GLN 84 CO 0.09 0.64 2.03 -1.13 0.01 0.00 0.00 175.29 176.93 1rja n SER 85 N 2.29 7.16 -4.53 5.90 3.41 -1.26 -4.09 113.62 122.50 1rja n SER 85 Ca -0.17 -3.46 -0.48 0.00 -0.26 0.00 0.00 58.87 54.50 1rja n SER 85 Cb 0.54 -1.02 -0.05 0.00 -0.26 0.00 0.00 64.21 63.42 1rja n SER 85 CO 0.00 0.00 0.00 -0.11 -0.16 0.00 0.00 175.04 174.77 1rja n LEU 86 N -0.34 2.70 -2.90 1.04 -0.00 -1.26 -2.45 117.00 113.78 1rja n LEU 86 Ca 0.48 0.42 -0.09 0.00 -0.00 0.00 0.00 56.01 56.82 1rja n LEU 86 Cb 0.62 -1.38 -0.02 0.00 -0.00 0.00 0.00 43.42 42.65 1rja n LEU 86 CO 0.61 -0.62 -0.03 -0.24 -0.00 0.00 0.00 177.39 177.10 1rja n SER 87 N 10.03 -1.16 -3.96 1.96 2.88 -1.26 -4.88 113.62 117.24 1rja n SER 87 Ca 0.35 0.11 -0.27 0.00 -1.33 0.00 0.00 58.87 57.73 1rja n SER 87 Cb 0.31 -1.11 -0.17 0.00 -0.75 0.00 0.00 64.21 62.50 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 -2.23 1.63 -0.81 0.66 5.04 -1.03 -5.03 115.29 113.52 1rja s HIS 88 Ca 0.18 -0.79 -0.20 0.00 -1.54 0.00 0.00 55.06 52.71 1rja s HIS 88 Cb -0.11 -1.27 -0.19 0.00 0.04 0.00 0.00 32.58 31.05 1rja s HIS 88 CO 0.22 -0.49 2.12 0.41 -2.34 0.00 0.00 174.74 174.67 1rja n GLY 89 N 4.63 -0.29 0.29 1.59 0.00 -1.26 -4.43 105.19 105.72 1rja n GLY 89 Ca -0.16 0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 14.63 -1.11 -4.72 0.99 7.94 -1.26 -3.73 117.00 129.74 1rja n LEU 90 Ca 0.44 0.55 -0.42 0.00 -1.11 0.00 0.00 56.01 55.48 1rja n LEU 90 Cb 0.39 0.27 -0.03 0.00 0.53 0.00 0.00 43.42 44.58 1rja n LEU 90 CO 0.67 0.05 1.10 -0.13 -1.11 0.00 0.00 177.39 177.97 1rja s ARG 91 N -5.42 4.30 -0.74 1.96 0.52 -1.26 -4.86 118.95 113.44 1rja s ARG 91 Ca 0.00 2.13 -0.28 0.00 -0.52 0.00 0.00 55.73 57.06 1rja s ARG 91 Cb 0.00 -3.24 -0.14 0.00 0.52 0.00 0.00 34.95 32.09 1rja s ARG 91 CO 0.00 -0.47 2.56 1.28 0.02 0.00 0.00 175.30 178.68 1rja n LEU 92 N 3.99 1.32 0.00 2.53 4.32 -1.23 -4.61 117.00 123.32 1rja n LEU 92 Ca 0.12 -0.17 0.00 0.00 -0.02 0.00 0.00 56.01 55.94 1rja n LEU 92 Cb 0.42 -1.26 0.00 0.00 -1.62 0.00 0.00 43.42 40.96 1rja n LEU 92 CO 0.59 -1.16 0.00 0.00 -1.22 0.00 0.00 177.39 175.60 1rja n ALA 93 N 13.29 0.00 -2.48 -1.18 0.00 -1.01 -4.34 120.51 124.79 1rja n ALA 93 Ca 0.51 -0.01 -0.25 0.00 0.00 0.00 0.00 53.44 53.70 1rja n ALA 93 Cb 0.29 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.66 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 -4.19 3.45 0.60 0.00 0.00 -1.26 -2.47 121.76 117.89 1rja s ALA 94 Ca 0.00 -2.09 -0.14 0.00 0.00 0.00 0.00 51.96 49.73 1rja s ALA 94 Cb 0.00 -0.33 -0.04 0.00 0.00 0.00 0.00 23.12 22.75 1rja s ALA 94 CO 0.00 -0.10 1.04 -1.25 0.00 0.00 0.00 175.76 175.44 1rja s PRO 95 N -3.84 3.43 0.00 0.00 0.04 -1.26 -1.69 135.00 131.68 1rja s PRO 95 Ca 0.39 1.03 0.00 0.00 0.04 0.00 0.00 61.00 62.46 1rja s PRO 95 Cb 0.03 -2.05 0.00 0.00 0.04 0.00 0.00 34.50 32.52 1rja s PRO 95 CO 0.21 -0.71 0.00 0.00 0.04 0.00 0.00 177.00 176.54 1rja s ARG 97 N -1.53 0.53 0.15 0.00 3.52 -1.26 -4.97 118.95 115.39 1rja s ARG 97 Ca 0.00 0.01 -0.25 0.00 -0.13 0.00 0.00 55.73 55.36 1rja s ARG 97 Cb 0.00 0.25 0.06 0.00 -1.56 0.00 0.00 34.95 33.70 1rja s ARG 97 CO 0.00 -0.19 0.85 0.21 -0.81 0.00 0.00 175.30 175.36 1rja s LYS 98 N -1.66 1.25 0.20 5.12 2.20 -1.26 -4.62 119.74 120.97 1rja s LYS 98 Ca 0.02 -0.63 0.00 0.00 -0.36 0.00 0.00 55.97 55.00 1rja s LYS 98 Cb -0.01 0.47 0.00 0.00 -1.51 0.00 0.00 37.83 36.78 1rja s LYS 98 CO -0.02 -0.57 0.00 1.58 -0.36 0.00 0.00 175.35 175.98 1rja n HIS 99 N -0.41 -2.81 -0.17 4.03 -0.00 -1.26 -5.10 115.22 109.50 1rja n HIS 99 Ca -0.07 1.52 0.00 0.00 0.46 0.00 0.00 57.72 59.62 1rja n HIS 99 Cb 0.61 -2.82 0.00 0.00 -0.12 0.00 0.00 29.99 27.66 1rja n HIS 99 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19