#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 0.30 0.13 4.33 4.81 -1.95 -3.31 114.58 118.89 1rja h GLU 2 Ca 0.00 -0.11 -0.31 0.00 -0.13 0.00 0.00 59.36 58.81 1rja h GLU 2 Cb 0.00 -0.02 -0.00 0.00 0.63 0.00 0.00 28.75 29.36 1rja h GLU 2 CO 0.00 0.56 -1.56 -1.00 -0.73 0.00 0.00 179.01 176.28 1rja h PRO 3 N 0.02 0.27 -3.35 0.92 0.13 -1.85 -1.57 132.00 126.56 1rja h PRO 3 Ca 0.04 -0.46 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 1rja h PRO 3 Cb 0.44 0.17 -0.00 0.00 0.13 0.00 0.00 31.00 31.74 1rja h PRO 3 CO 0.01 1.14 -0.17 0.91 -0.23 0.00 0.00 178.00 179.66 1rja n TRP 4 N -3.47 -0.67 -2.14 1.56 7.02 -1.25 -3.26 117.44 115.23 1rja n TRP 4 Ca -0.17 0.30 -0.42 0.00 -1.02 0.00 0.00 57.50 56.18 1rja n TRP 4 Cb 1.05 -1.92 -0.03 0.00 -2.42 0.00 0.00 31.31 27.99 1rja n TRP 4 CO 0.00 0.00 0.00 -0.06 -2.02 0.00 0.00 177.69 175.61 1rja s PHE 5 N -0.26 2.51 -0.36 -5.99 0.08 -1.26 -3.06 117.98 109.63 1rja s PHE 5 Ca -0.00 0.57 0.00 0.00 0.12 0.00 0.00 56.93 57.62 1rja s PHE 5 Cb 0.00 -3.77 0.12 0.00 -0.57 0.00 0.00 43.02 38.80 1rja s PHE 5 CO 0.13 -3.00 0.17 -0.06 -0.10 0.00 0.00 175.22 172.35 1rja s PHE 6 N 3.10 1.66 -1.42 0.36 0.08 0.29 -4.92 117.98 117.13 1rja s PHE 6 Ca 0.67 -1.97 0.01 0.00 0.12 0.00 0.00 56.93 55.76 1rja s PHE 6 Cb -0.32 -1.67 0.05 0.00 -0.57 0.00 0.00 43.02 40.51 1rja s PHE 6 CO 0.27 -0.84 0.79 0.41 -0.10 0.00 0.00 175.22 175.75 1rja n GLY 7 N 4.26 0.54 0.00 4.36 0.00 -1.26 -3.21 105.19 109.88 1rja n GLY 7 Ca 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 46.00 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 -0.69 4.61 0.52 0.00 -4.36 -1.20 -5.06 121.20 115.03 1rja s ILE 9 Ca 0.00 2.01 0.04 0.00 -0.26 0.00 0.00 60.65 62.43 1rja s ILE 9 Cb 0.00 -4.29 0.03 0.00 1.25 0.00 0.00 42.46 39.45 1rja s ILE 9 CO 0.00 0.29 0.73 -0.55 0.24 0.00 0.00 174.94 175.65 1rja s SER 10 N 0.21 5.32 0.62 4.36 0.15 -1.26 -4.73 113.70 118.38 1rja s SER 10 Ca 0.47 -0.19 0.32 0.00 0.70 0.00 0.00 55.95 57.24 1rja s SER 10 Cb -0.22 -0.70 1.77 0.00 -1.71 0.00 0.00 66.02 65.15 1rja s SER 10 CO 0.28 -1.08 2.08 -0.09 1.20 0.00 0.00 173.24 175.64 1rja h ARG 11 N 0.21 0.00 -0.29 5.44 2.43 -1.98 -0.36 114.38 119.83 1rja h ARG 11 Ca -0.41 0.00 -0.14 0.00 -0.81 0.00 0.00 59.98 58.63 1rja h ARG 11 Cb 1.29 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.84 1rja h ARG 11 CO 0.49 0.00 -0.35 1.03 -1.51 0.00 0.00 179.97 179.63 1rja h SER 12 N 0.00 0.81 0.02 -3.80 0.87 -1.99 -2.63 113.55 106.83 1rja h SER 12 Ca 0.06 -0.49 -0.00 0.00 -1.23 0.00 0.00 61.79 60.13 1rja h SER 12 Cb 0.51 -0.23 0.00 0.00 -0.44 0.00 0.00 62.40 62.24 1rja h SER 12 CO -0.00 1.14 -0.01 -0.33 -0.53 0.00 0.00 176.83 177.10 1rja h GLU 13 N 0.51 -0.03 -0.04 2.24 5.08 -1.47 -3.06 114.58 117.81 1rja h GLU 13 Ca 0.04 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.41 1rja h GLU 13 Cb 0.93 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.18 1rja h GLU 13 CO 0.08 0.71 0.12 0.00 -1.00 0.00 0.00 179.01 178.93 1rja h ALA 14 N -0.11 1.30 0.09 3.43 0.00 -1.43 1.80 119.26 124.34 1rja h ALA 14 Ca -0.00 -0.00 -0.11 0.00 0.00 0.00 0.00 54.91 54.79 1rja h ALA 14 Cb 0.75 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.55 1rja h ALA 14 CO 0.00 -0.14 -0.50 -0.24 0.00 0.00 0.00 179.25 178.37 1rja h VAL 15 N 0.00 1.63 0.00 0.00 3.04 -1.53 -2.77 116.25 116.62 1rja h VAL 15 Ca 0.02 -2.47 0.00 0.00 -1.01 0.00 0.00 66.70 63.24 1rja h VAL 15 Cb 0.26 3.28 0.00 0.00 -2.01 0.00 0.00 31.29 32.83 1rja h VAL 15 CO -0.00 0.68 -0.41 0.03 -1.01 0.00 0.00 177.57 176.86 1rja h ARG 16 N -0.61 0.00 0.03 4.17 3.08 -1.23 -2.97 114.38 116.85 1rja h ARG 16 Ca -0.09 0.00 -0.10 0.00 0.07 0.00 0.00 59.98 59.86 1rja h ARG 16 Cb 1.40 0.00 0.01 0.00 0.08 0.00 0.00 29.97 31.46 1rja h ARG 16 CO 0.09 0.00 -0.42 -0.09 -1.07 0.00 0.00 179.97 178.48 1rja h ARG 17 N 0.00 0.23 -0.36 0.04 2.43 0.26 -2.04 114.38 114.94 1rja h ARG 17 Ca 0.00 -0.29 -0.15 0.00 -0.81 0.00 0.00 59.98 58.73 1rja h ARG 17 Cb 0.79 0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 30.43 1rja h ARG 17 CO 0.00 1.05 -0.38 -0.07 -1.51 0.00 0.00 179.97 179.06 1rja h LEU 18 N -0.46 0.91 -1.22 3.80 -0.00 -1.60 -2.81 115.31 113.93 1rja h LEU 18 Ca -0.06 -0.41 0.00 0.00 -0.00 0.00 0.00 57.88 57.41 1rja h LEU 18 Cb 1.22 -0.26 0.00 0.00 -0.00 0.00 0.00 40.66 41.62 1rja h LEU 18 CO 0.08 1.18 0.00 1.56 -0.00 0.00 0.00 178.44 181.26 1rja h GLN 19 N 0.71 0.00 -6.37 1.13 4.20 -1.62 -3.41 115.11 109.75 1rja h GLN 19 Ca 0.06 0.00 -0.43 0.00 0.06 0.00 0.00 58.65 58.34 1rja h GLN 19 Cb 0.95 0.00 0.23 0.00 0.30 0.00 0.00 27.48 28.96 1rja h GLN 19 CO 0.09 0.00 -1.52 0.00 -0.67 0.00 0.00 178.83 176.73 1rja n ALA 20 N -2.09 -4.21 0.30 3.87 0.00 -0.76 -4.83 120.51 112.78 1rja n ALA 20 Ca 0.01 -1.29 0.05 0.00 0.00 0.00 0.00 53.44 52.21 1rja n ALA 20 Cb 0.34 -1.19 0.20 0.00 0.00 0.00 0.00 19.45 18.80 1rja n ALA 20 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1rja n GLU 21 N -0.54 2.60 0.00 0.00 1.02 -1.26 -3.51 120.64 118.94 1rja n GLU 21 Ca 0.00 -1.62 0.11 0.00 -0.02 0.00 0.00 57.16 55.63 1rja n GLU 21 Cb 0.63 -1.64 0.01 0.00 -0.02 0.00 0.00 31.44 30.42 1rja n GLU 21 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1rja n GLY 22 N 0.72 -1.02 3.45 0.62 0.00 -1.26 -4.87 105.19 102.83 1rja n GLY 22 Ca 0.15 -0.52 -0.36 0.00 0.00 0.00 0.00 46.02 45.29 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 -2.97 4.97 -0.96 1.61 -0.87 -1.23 -4.53 114.94 110.97 1rja s ASN 23 Ca 0.10 -0.20 -0.01 0.00 -1.57 0.00 0.00 52.86 51.18 1rja s ASN 23 Cb 0.17 -1.87 0.31 0.00 -0.02 0.00 0.00 41.25 39.84 1rja s ASN 23 CO 0.80 0.02 1.49 0.00 -2.57 0.00 0.00 177.10 176.84 1rja n ALA 24 N 4.56 5.40 -1.68 0.60 0.00 -1.26 -4.95 120.51 123.18 1rja n ALA 24 Ca -0.17 -4.71 0.00 0.00 0.00 0.00 0.00 53.44 48.56 1rja n ALA 24 Cb 0.52 -1.94 0.00 0.00 0.00 0.00 0.00 19.45 18.02 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 0.50 -4.83 0.00 0.00 -2.24 -1.26 -4.66 114.28 101.78 1rja n THR 25 Ca 0.36 2.23 0.00 0.00 -2.27 0.00 0.00 64.05 64.36 1rja n THR 25 Cb 0.32 -3.02 0.00 0.00 -2.10 0.00 0.00 70.33 65.53 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 -0.57 3.00 3.68 3.38 0.00 0.13 -4.60 105.19 110.21 1rja n GLY 26 Ca 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 46.02 45.43 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 -0.47 -0.98 -2.34 4.61 0.00 -1.24 -3.06 120.51 117.02 1rja n ALA 27 Ca 0.00 0.46 -0.17 0.00 0.00 0.00 0.00 53.44 53.73 1rja n ALA 27 Cb 0.00 -2.07 -0.10 0.00 0.00 0.00 0.00 19.45 17.27 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 2.52 1.58 -0.12 0.00 -0.71 -0.90 -0.81 117.98 119.55 1rja s PHE 28 Ca 0.97 -0.96 -0.23 0.00 -1.04 0.00 0.00 56.93 55.67 1rja s PHE 28 Cb -1.18 -0.93 0.05 0.00 -1.21 0.00 0.00 43.02 39.75 1rja s PHE 28 CO 0.66 -0.08 0.56 -0.48 -1.34 0.00 0.00 175.22 174.54 1rja s LEU 29 N -3.32 -0.14 -0.22 -1.99 -0.00 -0.64 -2.55 118.68 109.82 1rja s LEU 29 Ca 0.30 0.78 0.02 0.00 -0.00 0.00 0.00 54.13 55.23 1rja s LEU 29 Cb 0.06 2.02 0.04 0.00 -0.00 0.00 0.00 46.19 48.32 1rja s LEU 29 CO 0.10 -0.39 -0.14 -0.63 -0.00 0.00 0.00 176.35 175.28 1rja s ILE 30 N -0.56 2.02 0.33 1.48 1.01 -1.17 -1.58 121.20 122.73 1rja s ILE 30 Ca -0.07 -1.26 0.03 0.00 0.00 0.00 0.00 60.65 59.36 1rja s ILE 30 Cb -0.03 -2.01 0.03 0.00 0.01 0.00 0.00 42.46 40.46 1rja s ILE 30 CO 0.05 0.22 0.26 -2.11 0.00 0.00 0.00 174.94 173.35 1rja n ARG 31 N 4.55 0.99 -2.36 2.79 1.85 0.11 0.10 116.66 124.70 1rja n ARG 31 Ca -0.17 -2.05 -0.25 0.00 -1.00 0.00 0.00 57.85 54.38 1rja n ARG 31 Cb 0.46 0.20 0.05 0.00 -1.05 0.00 0.00 32.46 32.12 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 -1.61 2.86 -0.96 8.89 -7.23 -1.24 -0.88 120.40 120.23 1rja s VAL 32 Ca 0.20 -0.24 -0.27 0.00 -1.81 0.00 0.00 61.98 59.86 1rja s VAL 32 Cb -0.02 -3.17 -0.23 0.00 0.56 0.00 0.00 36.38 33.53 1rja s VAL 32 CO 0.12 -0.17 2.01 -1.54 -0.31 0.00 0.00 175.10 175.22 1rja n SER 33 N -2.70 1.64 0.32 4.85 3.41 -0.79 -4.09 113.62 116.26 1rja n SER 33 Ca 0.07 -2.54 0.19 0.00 -0.26 0.00 0.00 58.87 56.33 1rja n SER 33 Cb 0.59 -1.56 1.07 0.00 -0.26 0.00 0.00 64.21 64.05 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 11.00 0.00 0.00 4.33 4.39 -1.91 -3.34 114.58 129.05 1rja h GLU 34 Ca 0.09 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.79 1rja h GLU 34 Cb 0.94 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.59 1rja h GLU 34 CO 1.20 0.01 0.00 1.63 -1.16 0.00 0.00 179.01 180.69 1rja n LYS 35 N -3.40 0.00 -0.09 2.33 4.76 -1.26 -5.08 118.16 115.42 1rja n LYS 35 Ca -0.03 0.00 -0.04 0.00 -2.87 0.00 0.00 58.31 55.38 1rja n LYS 35 Cb 0.09 -0.28 0.04 0.00 -1.84 0.00 0.00 35.03 33.03 1rja n LYS 35 CO 0.00 0.00 0.00 -0.35 -1.37 0.00 0.00 177.40 175.68 1rja n PRO 36 N -3.07 -0.74 -4.10 1.97 -0.04 -1.26 -5.01 135.00 122.76 1rja n PRO 36 Ca 0.00 -0.17 -0.27 0.00 -0.04 0.00 0.00 63.50 63.01 1rja n PRO 36 Cb 0.00 -0.31 -0.17 0.00 -0.04 0.00 0.00 33.50 32.99 1rja n PRO 36 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1rja s SER 37 N -1.73 2.26 -1.11 3.54 0.15 -1.26 -4.78 113.70 110.77 1rja s SER 37 Ca 0.08 -0.36 -0.10 0.00 0.70 0.00 0.00 55.95 56.27 1rja s SER 37 Cb -0.01 -0.94 -0.04 0.00 -1.71 0.00 0.00 66.02 63.31 1rja s SER 37 CO 0.07 -0.07 0.86 0.00 1.20 0.00 0.00 173.24 175.30 1rja n ALA 38 N 4.65 -2.44 -3.00 5.45 0.00 -1.26 -4.97 120.51 118.94 1rja n ALA 38 Ca -0.16 -0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.25 1rja n ALA 38 Cb 0.50 -4.70 0.00 0.00 0.00 0.00 0.00 19.45 15.26 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 -3.02 0.00 -3.87 0.00 8.00 -1.26 -4.38 116.55 112.02 1rja n ASP 39 Ca -0.11 -0.58 -0.12 0.00 0.71 0.00 0.00 54.79 54.69 1rja n ASP 39 Cb 0.62 0.00 -0.14 0.00 -0.02 0.00 0.00 41.12 41.58 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 -4.58 -0.00 -0.13 1.24 1.51 0.10 -1.88 117.35 113.60 1rja s TYR 40 Ca 0.00 0.01 0.00 0.00 -1.01 0.00 0.00 57.07 56.07 1rja s TYR 40 Cb 0.00 -0.00 -0.01 0.00 -0.11 0.00 0.00 41.96 41.84 1rja s TYR 40 CO 0.00 -0.00 -0.14 0.14 -1.11 0.00 0.00 175.55 174.44 1rja s VAL 41 N 0.01 2.98 -0.09 0.71 -7.23 -0.06 0.21 120.40 116.94 1rja s VAL 41 Ca -0.00 -0.68 0.01 0.00 -1.81 0.00 0.00 61.98 59.50 1rja s VAL 41 Cb -0.00 -2.25 -0.02 0.00 0.56 0.00 0.00 36.38 34.67 1rja s VAL 41 CO -0.00 0.52 -0.12 -0.22 -0.31 0.00 0.00 175.10 174.97 1rja s LEU 42 N 0.39 2.80 0.31 1.32 2.96 0.35 -0.71 118.68 126.11 1rja s LEU 42 Ca -0.11 -0.22 0.08 0.00 -0.22 0.00 0.00 54.13 53.65 1rja s LEU 42 Cb -0.16 -1.60 -0.06 0.00 0.50 0.00 0.00 46.19 44.87 1rja s LEU 42 CO 0.05 0.27 -0.06 -0.94 -1.32 0.00 0.00 176.35 174.35 1rja s SER 43 N -0.26 3.18 -0.13 3.68 1.04 -0.62 0.22 113.70 120.81 1rja s SER 43 Ca 0.02 -1.21 -0.21 0.00 0.48 0.00 0.00 55.95 55.02 1rja s SER 43 Cb -0.13 -0.25 0.05 0.00 0.10 0.00 0.00 66.02 65.80 1rja s SER 43 CO 0.03 -0.31 0.53 0.54 0.98 0.00 0.00 173.24 175.01 1rja s VAL 44 N -2.86 0.01 -1.13 5.02 0.11 -0.39 -1.62 120.40 119.55 1rja s VAL 44 Ca 0.31 -0.10 0.16 0.00 -2.93 0.00 0.00 61.98 59.43 1rja s VAL 44 Cb 0.04 -0.79 0.18 0.00 -1.53 0.00 0.00 36.38 34.28 1rja s VAL 44 CO 0.14 -0.05 1.51 -1.14 -3.33 0.00 0.00 175.10 172.23 1rja n ARG 45 N 2.01 0.07 0.00 1.54 0.63 0.01 -0.69 116.66 120.23 1rja n ARG 45 Ca -0.17 0.19 0.00 0.00 -0.92 0.00 0.00 57.85 56.96 1rja n ARG 45 Cb 0.56 -1.50 0.00 0.00 0.45 0.00 0.00 32.46 31.97 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 -1.43 0.00 -0.08 6.15 5.75 -1.26 -0.55 116.55 125.12 1rja n ASP 46 Ca 0.05 0.00 0.04 0.00 -0.01 0.00 0.00 54.79 54.87 1rja n ASP 46 Cb 0.17 0.00 -0.03 0.00 -1.03 0.00 0.00 41.12 40.23 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 0.00 0.00 2.12 5.66 -1.26 0.18 114.28 120.98 1rja n THR 47 Ca 0.00 -0.34 0.00 0.00 -3.05 0.00 0.00 64.05 60.66 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 -0.83 0.00 0.00 1.09 6.02 0.28 -4.88 117.38 119.07 1rja n GLN 48 Ca 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 57.01 1rja n GLN 48 Cb 0.16 0.00 0.00 0.00 1.02 0.00 0.00 30.24 31.42 1rja n GLN 48 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1rja n ALA 49 N -3.00 0.00 -2.70 -1.58 0.00 -1.25 -4.71 120.51 107.26 1rja n ALA 49 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.12 1rja n ALA 49 Cb 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.37 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 -0.91 4.22 -0.22 0.00 1.01 -1.26 -4.02 120.40 119.22 1rja s VAL 50 Ca 0.00 -0.65 -0.02 0.00 0.00 0.00 0.00 61.98 61.31 1rja s VAL 50 Cb 0.00 -2.92 0.07 0.00 0.00 0.00 0.00 36.38 33.53 1rja s VAL 50 CO 0.00 0.32 0.03 -0.13 0.00 0.00 0.00 175.10 175.32 1rja s ARG 51 N -1.75 0.85 0.59 2.72 0.52 0.14 -4.94 118.95 117.08 1rja s ARG 51 Ca 0.21 -0.66 -0.07 0.00 -0.52 0.00 0.00 55.73 54.69 1rja s ARG 51 Cb -0.12 -2.18 -0.00 0.00 0.52 0.00 0.00 34.95 33.17 1rja s ARG 51 CO 0.13 -0.70 0.92 -1.01 0.02 0.00 0.00 175.30 174.66 1rja s HIS 52 N 1.72 3.36 -0.18 -0.53 3.76 -1.26 -1.26 115.29 120.90 1rja s HIS 52 Ca 0.00 0.81 -0.14 0.00 -0.15 0.00 0.00 55.06 55.58 1rja s HIS 52 Cb -0.17 -2.71 0.05 0.00 1.11 0.00 0.00 32.58 30.86 1rja s HIS 52 CO -0.11 -0.77 0.46 0.71 -0.85 0.00 0.00 174.74 174.19 1rja s TYR 53 N -3.02 -0.58 -0.31 1.40 2.02 0.59 -4.87 117.35 112.58 1rja s TYR 53 Ca 0.53 1.32 -0.25 0.00 -0.37 0.00 0.00 57.07 58.31 1rja s TYR 53 Cb -0.11 0.23 0.01 0.00 -0.40 0.00 0.00 41.96 41.69 1rja s TYR 53 CO 0.47 -0.30 0.87 0.21 -1.57 0.00 0.00 175.55 175.24 1rja s LYS 54 N 0.70 3.99 -0.50 -0.62 2.20 -1.26 0.13 119.74 124.38 1rja s LYS 54 Ca -0.04 0.73 -0.10 0.00 -0.36 0.00 0.00 55.97 56.20 1rja s LYS 54 Cb -0.05 -3.73 0.13 0.00 -1.51 0.00 0.00 37.83 32.67 1rja s LYS 54 CO -0.05 -0.74 0.39 0.42 -0.36 0.00 0.00 175.35 175.01 1rja s ILE 55 N 3.15 4.43 -0.04 5.43 1.01 0.56 -4.03 121.20 131.70 1rja s ILE 55 Ca 0.36 -1.80 -0.26 0.00 0.00 0.00 0.00 60.65 58.95 1rja s ILE 55 Cb -0.14 -3.89 -0.03 0.00 0.01 0.00 0.00 42.46 38.41 1rja s ILE 55 CO 0.13 -0.81 0.80 0.86 0.00 0.00 0.00 174.94 175.92 1rja s TRP 56 N 1.31 3.61 -0.02 3.97 -0.11 -1.12 -0.72 118.94 125.86 1rja s TRP 56 Ca 0.06 1.41 -0.25 0.00 1.22 0.00 0.00 56.10 58.54 1rja s TRP 56 Cb -0.26 -2.92 -0.04 0.00 -1.50 0.00 0.00 33.47 28.75 1rja s TRP 56 CO -0.01 0.06 0.78 0.50 -4.62 0.00 0.00 176.95 173.66 1rja s ARG 57 N 0.86 4.48 0.00 5.86 3.00 -1.26 -0.85 118.95 131.04 1rja s ARG 57 Ca 0.43 1.04 0.00 0.00 -1.00 0.00 0.00 55.73 56.20 1rja s ARG 57 Cb -0.19 -3.42 0.00 0.00 0.00 0.00 0.00 34.95 31.34 1rja s ARG 57 CO 0.22 0.11 0.00 0.54 0.00 0.00 0.00 175.30 176.17 1rja n ARG 58 N 3.49 0.00 -3.06 5.12 5.12 0.46 -4.95 116.66 122.83 1rja n ARG 58 Ca -0.00 0.00 0.03 0.00 -1.93 0.00 0.00 57.85 55.95 1rja n ARG 58 Cb 0.51 -0.33 -0.00 0.00 -1.16 0.00 0.00 32.46 31.48 1rja n ARG 58 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1rja s ALA 59 N -2.41 -3.55 0.00 7.54 0.00 -1.26 -4.95 121.76 117.13 1rja s ALA 59 Ca 0.00 1.09 0.00 0.00 0.00 0.00 0.00 51.96 53.05 1rja s ALA 59 Cb 0.00 -2.81 0.00 0.00 0.00 0.00 0.00 23.12 20.31 1rja s ALA 59 CO 0.00 -2.17 0.00 0.41 0.00 0.00 0.00 175.76 174.00 1rja n GLY 60 N 4.69 1.64 0.00 0.00 0.00 -1.26 -4.88 105.19 105.38 1rja n GLY 60 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 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 -0.13 -0.29 3.26 -0.02 0.00 -1.26 -5.14 105.19 101.61 1rja n GLY 61 Ca 0.00 0.42 0.03 0.00 0.00 0.00 0.00 46.02 46.47 1rja n GLY 61 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1rja s ARG 62 N 0.00 0.13 -0.00 1.61 0.52 0.36 -4.18 118.95 117.40 1rja s ARG 62 Ca 0.00 0.33 -0.01 0.00 -0.52 0.00 0.00 55.73 55.53 1rja s ARG 62 Cb 0.00 0.20 -0.04 0.00 0.52 0.00 0.00 34.95 35.63 1rja s ARG 62 CO 0.00 -0.05 0.13 -0.51 0.02 0.00 0.00 175.30 174.89 1rja s LEU 63 N 2.24 4.11 -0.29 2.53 2.01 0.40 0.17 118.68 129.86 1rja s LEU 63 Ca -0.01 0.23 0.03 0.00 0.01 0.00 0.00 54.13 54.39 1rja s LEU 63 Cb -0.03 -2.45 0.17 0.00 0.01 0.00 0.00 46.19 43.90 1rja s LEU 63 CO -0.16 0.26 0.49 -1.38 1.01 0.00 0.00 176.35 176.56 1rja s HIS 64 N -1.27 -1.35 0.32 0.29 -3.43 -0.03 0.14 115.29 109.95 1rja s HIS 64 Ca 0.25 0.74 0.09 0.00 -0.80 0.00 0.00 55.06 55.34 1rja s HIS 64 Cb -0.12 0.08 0.53 0.00 -1.43 0.00 0.00 32.58 31.64 1rja s HIS 64 CO 0.17 -1.00 1.73 -0.07 -2.00 0.00 0.00 174.74 173.58 1rja h LEU 65 N 8.09 0.16 -9.34 5.38 4.07 -1.70 -2.97 115.31 119.01 1rja h LEU 65 Ca -0.08 -0.06 -0.53 0.00 0.08 0.00 0.00 57.88 57.29 1rja h LEU 65 Cb 1.15 -0.04 -0.14 0.00 1.08 0.00 0.00 40.66 42.71 1rja h LEU 65 CO 0.22 0.55 -0.62 0.20 -1.08 0.00 0.00 178.44 177.71 1rja s ASN 66 N -6.89 2.96 0.00 -0.43 -0.87 -1.26 -4.76 114.94 103.69 1rja s ASN 66 Ca -0.04 -1.32 0.22 0.00 -1.57 0.00 0.00 52.86 50.15 1rja s ASN 66 Cb 0.14 -0.21 0.98 0.00 -0.02 0.00 0.00 41.25 42.14 1rja s ASN 66 CO 0.76 -0.48 1.71 -0.62 -2.57 0.00 0.00 177.10 175.89 1rja n GLU 67 N -0.75 0.08 -0.33 -0.60 1.02 -1.26 -2.89 120.64 115.91 1rja n GLU 67 Ca -0.04 0.11 0.07 0.00 -0.02 0.00 0.00 57.16 57.29 1rja n GLU 67 Cb 0.66 -1.50 0.18 0.00 -0.02 0.00 0.00 31.44 30.76 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 -1.45 2.91 -3.66 0.62 0.00 -1.26 -4.97 120.51 112.70 1rja n ALA 68 Ca 0.07 -2.81 -0.08 0.00 0.00 0.00 0.00 53.44 50.62 1rja n ALA 68 Cb 0.24 -0.45 -0.09 0.00 0.00 0.00 0.00 19.45 19.14 1rja n ALA 68 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1rja s VAL 69 N -3.00 -0.55 -0.04 0.00 -7.23 -1.14 -5.01 120.40 103.43 1rja s VAL 69 Ca 0.36 0.14 -0.13 0.00 -1.81 0.00 0.00 61.98 60.54 1rja s VAL 69 Cb 0.32 -0.69 0.02 0.00 0.56 0.00 0.00 36.38 36.59 1rja s VAL 69 CO 0.01 0.06 0.29 -0.55 -0.31 0.00 0.00 175.10 174.60 1rja s SER 70 N 2.40 -0.20 -0.22 4.85 0.15 -1.26 -3.71 113.70 115.72 1rja s SER 70 Ca -0.04 0.18 -0.10 0.00 0.70 0.00 0.00 55.95 56.69 1rja s SER 70 Cb -0.11 0.38 0.08 0.00 -1.71 0.00 0.00 66.02 64.66 1rja s SER 70 CO -0.13 -0.35 0.52 -0.36 1.20 0.00 0.00 173.24 174.11 1rja s PHE 71 N -0.96 -0.88 0.13 3.44 0.40 0.37 -4.93 117.98 115.55 1rja s PHE 71 Ca -0.10 1.72 0.09 0.00 -0.60 0.00 0.00 56.93 58.04 1rja s PHE 71 Cb -0.05 0.45 0.44 0.00 0.51 0.00 0.00 43.02 44.38 1rja s PHE 71 CO 0.03 -0.48 0.48 1.47 0.70 0.00 0.00 175.22 177.42 1rja n LEU 72 N 4.75 0.08 0.00 -0.37 -0.00 -1.26 0.15 117.00 120.35 1rja n LEU 72 Ca -0.17 0.45 -0.11 0.00 -0.00 0.00 0.00 56.01 56.19 1rja n LEU 72 Cb 0.54 -0.22 -0.01 0.00 -0.00 0.00 0.00 43.42 43.72 1rja n LEU 72 CO 0.02 -0.50 0.22 -0.24 -0.00 0.00 0.00 177.39 176.89 1rja n SER 73 N -3.39 -1.32 0.18 1.45 2.88 -1.26 -0.49 113.62 111.67 1rja n SER 73 Ca 0.12 -2.48 -0.08 0.00 -1.33 0.00 0.00 58.87 55.11 1rja n SER 73 Cb 0.45 2.36 -0.04 0.00 -0.75 0.00 0.00 64.21 66.23 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 -0.43 -0.97 2.46 3.38 -1.96 0.43 115.31 118.22 1rja h LEU 74 Ca -0.24 0.01 0.31 0.00 0.09 0.00 0.00 57.88 58.06 1rja h LEU 74 Cb 0.98 0.11 -0.15 0.00 0.09 0.00 0.00 40.66 41.69 1rja h LEU 74 CO 0.31 -0.10 0.45 1.55 0.09 0.00 0.00 178.44 180.74 1rja h PRO 75 N -0.91 0.23 0.08 1.13 0.13 -1.98 1.41 132.00 132.09 1rja h PRO 75 Ca -0.05 -0.01 -0.25 0.00 -0.87 0.00 0.00 66.00 64.82 1rja h PRO 75 Cb 0.39 -0.05 -0.01 0.00 0.13 0.00 0.00 31.00 31.46 1rja h PRO 75 CO 0.08 0.15 -1.14 0.93 -0.23 0.00 0.00 178.00 177.80 1rja h GLU 76 N 0.24 0.18 0.85 0.86 4.39 -1.94 -2.70 114.58 116.45 1rja h GLU 76 Ca 0.70 -0.29 -0.04 0.00 0.34 0.00 0.00 59.36 60.06 1rja h GLU 76 Cb 1.58 0.11 0.01 0.00 -0.10 0.00 0.00 28.75 30.34 1rja h GLU 76 CO -0.66 1.13 -0.41 1.25 -1.16 0.00 0.00 179.01 179.17 1rja h LEU 77 N 0.05 -0.97 -1.97 1.33 6.46 0.61 -2.04 115.31 118.79 1rja h LEU 77 Ca -0.09 0.03 0.24 0.00 -0.12 0.00 0.00 57.88 57.95 1rja h LEU 77 Cb 1.88 0.25 -0.03 0.00 -0.73 0.00 0.00 40.66 42.02 1rja h LEU 77 CO 0.17 -0.62 0.64 0.58 -0.62 0.00 0.00 178.44 178.60 1rja h VAL 78 N -1.29 0.50 -0.89 1.05 2.07 0.85 0.66 116.25 119.20 1rja h VAL 78 Ca -0.12 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.49 1rja h VAL 78 Cb 0.88 0.54 -0.07 0.00 -1.52 0.00 0.00 31.29 31.12 1rja h VAL 78 CO 0.19 0.00 0.54 -1.13 0.02 0.00 0.00 177.57 177.19 1rja h ASN 79 N 0.00 0.82 0.77 0.57 -0.73 -1.03 1.54 115.58 117.53 1rja h ASN 79 Ca 0.40 0.03 -0.25 0.00 1.87 0.00 0.00 56.30 58.35 1rja h ASN 79 Cb 1.68 -0.14 -0.04 0.00 0.27 0.00 0.00 38.32 40.09 1rja h ASN 79 CO -0.00 0.49 -1.31 0.10 -0.37 0.00 0.00 177.43 176.33 1rja h TYR 80 N 0.94 0.00 0.00 0.67 -0.00 0.43 -3.07 116.97 115.93 1rja h TYR 80 Ca 0.41 0.00 -0.08 0.00 0.00 0.00 0.00 58.73 59.05 1rja h TYR 80 Cb 0.29 0.00 -0.01 0.00 0.00 0.00 0.00 36.73 37.00 1rja h TYR 80 CO -0.03 1.00 -0.40 0.45 -0.00 0.00 0.00 178.16 179.17 1rja h HIS 81 N 0.00 0.00 0.04 0.10 3.86 0.16 0.11 115.15 119.42 1rja h HIS 81 Ca -0.13 0.00 -0.23 0.00 -1.16 0.00 0.00 60.37 58.85 1rja h HIS 81 Cb 1.88 0.00 0.02 0.00 1.06 0.00 0.00 27.41 30.37 1rja h HIS 81 CO 0.00 0.40 -0.91 -0.09 0.86 0.00 0.00 177.93 178.19 1rja h ARG 82 N 0.00 0.54 0.29 2.45 2.43 0.21 -2.90 114.38 117.40 1rja h ARG 82 Ca -0.00 -0.64 -0.01 0.00 -0.81 0.00 0.00 59.98 58.51 1rja h ARG 82 Cb 0.84 0.19 0.00 0.00 -0.42 0.00 0.00 29.97 30.59 1rja h ARG 82 CO 0.05 1.25 -0.14 0.00 -1.51 0.00 0.00 179.97 179.62 1rja h ALA 83 N 0.31 -0.53 -2.90 2.80 0.00 -1.44 -3.35 119.26 114.16 1rja h ALA 83 Ca -0.13 -0.09 -0.62 0.00 0.00 0.00 0.00 54.91 54.07 1rja h ALA 83 Cb 1.60 0.15 -0.09 0.00 0.00 0.00 0.00 17.79 19.46 1rja h ALA 83 CO 0.18 -0.50 -0.40 -0.65 0.00 0.00 0.00 179.25 177.88 1rja s GLN 84 N -2.93 3.88 -0.24 0.00 -0.21 0.37 -4.91 119.66 115.63 1rja s GLN 84 Ca -0.06 -0.00 0.09 0.00 0.02 0.00 0.00 55.36 55.41 1rja s GLN 84 Cb 0.01 -3.30 0.62 0.00 1.00 0.00 0.00 33.01 31.34 1rja s GLN 84 CO 0.17 0.53 1.56 0.43 -2.12 0.00 0.00 175.29 175.86 1rja n SER 85 N 2.68 4.47 0.00 5.90 7.64 -1.26 -4.07 113.62 128.98 1rja n SER 85 Ca -0.16 -2.89 0.00 0.00 1.01 0.00 0.00 58.87 56.83 1rja n SER 85 Cb 0.53 -0.68 0.00 0.00 -1.01 0.00 0.00 64.21 63.05 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 0.14 0.00 -2.37 -3.43 0.00 -1.26 -2.44 117.00 107.63 1rja n LEU 86 Ca 0.29 0.97 -0.34 0.00 0.00 0.00 0.00 56.01 56.94 1rja n LEU 86 Cb 1.13 -0.47 0.06 0.00 0.00 0.00 0.00 43.42 44.14 1rja n LEU 86 CO 0.32 -0.47 1.23 -0.24 0.00 0.00 0.00 177.39 178.24 1rja n SER 87 N -2.70 7.17 -3.66 1.96 2.88 -1.26 -4.91 113.62 113.10 1rja n SER 87 Ca 0.00 -3.79 -0.10 0.00 -1.33 0.00 0.00 58.87 53.65 1rja n SER 87 Cb 0.00 -0.88 -0.08 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 -3.82 -0.87 0.30 0.66 5.04 -1.02 -4.84 115.29 110.74 1rja s HIS 88 Ca 0.60 1.85 0.06 0.00 -1.54 0.00 0.00 55.06 56.03 1rja s HIS 88 Cb 0.48 0.44 0.82 0.00 0.04 0.00 0.00 32.58 34.36 1rja s HIS 88 CO -0.07 -0.43 1.65 0.78 -2.34 0.00 0.00 174.74 174.33 1rja h GLY 89 N 6.41 1.57 -4.57 1.59 0.00 -1.91 -3.43 103.07 102.73 1rja h GLY 89 Ca -0.31 -0.10 -0.14 0.00 0.00 0.00 0.00 47.33 46.79 1rja h GLY 89 CO 0.16 -0.39 -0.46 -2.27 0.00 0.00 0.00 176.54 173.58 1rja s LEU 90 N -10.58 1.48 -0.30 3.11 2.96 -1.26 -4.93 118.68 109.15 1rja s LEU 90 Ca -0.11 -0.22 -0.28 0.00 -0.22 0.00 0.00 54.13 53.30 1rja s LEU 90 Cb 0.27 0.77 -0.06 0.00 0.50 0.00 0.00 46.19 47.67 1rja s LEU 90 CO 0.78 -0.41 2.29 0.54 -1.32 0.00 0.00 176.35 178.22 1rja n ARG 91 N 1.28 1.67 -1.52 1.98 1.74 -1.26 -4.79 116.66 115.75 1rja n ARG 91 Ca -0.22 0.37 -0.34 0.00 -0.77 0.00 0.00 57.85 56.89 1rja n ARG 91 Cb 0.56 -3.29 -0.12 0.00 -1.02 0.00 0.00 32.46 28.59 1rja n ARG 91 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 1rja n LEU 92 N 12.96 0.66 0.00 0.55 4.77 -1.09 -4.68 117.00 130.17 1rja n LEU 92 Ca 0.32 -0.29 0.00 0.00 -0.03 0.00 0.00 56.01 56.01 1rja n LEU 92 Cb 0.47 -1.10 0.00 0.00 -2.33 0.00 0.00 43.42 40.46 1rja n LEU 92 CO 0.68 -1.26 0.00 0.00 -1.33 0.00 0.00 177.39 175.48 1rja n ALA 93 N 11.88 0.00 -3.78 -1.18 0.00 -1.17 -4.34 120.51 121.92 1rja n ALA 93 Ca 0.57 0.00 -0.28 0.00 0.00 0.00 0.00 53.44 53.73 1rja n ALA 93 Cb 0.22 0.00 0.01 0.00 0.00 0.00 0.00 19.45 19.68 1rja n ALA 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1rja n ALA 94 N -1.31 0.90 -2.16 0.00 0.00 -1.26 -4.96 120.51 111.71 1rja n ALA 94 Ca 0.00 -2.20 -0.28 0.00 0.00 0.00 0.00 53.44 50.96 1rja n ALA 94 Cb 0.00 0.87 0.00 0.00 0.00 0.00 0.00 19.45 20.32 1rja n ALA 94 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1rja s PRO 95 N -4.31 3.53 1.19 0.00 0.04 -0.59 -2.11 135.00 132.75 1rja s PRO 95 Ca 0.35 0.33 -0.19 0.00 0.04 0.00 0.00 61.00 61.53 1rja s PRO 95 Cb -0.03 -2.30 0.28 0.00 0.04 0.00 0.00 34.50 32.49 1rja s PRO 95 CO 0.22 -0.31 1.10 0.00 0.04 0.00 0.00 177.00 178.05 1rja s ARG 97 N -5.35 0.92 0.08 0.00 0.52 -1.26 -4.94 118.95 108.92 1rja s ARG 97 Ca 0.70 -0.08 0.00 0.00 -0.52 0.00 0.00 55.73 55.83 1rja s ARG 97 Cb -0.11 0.43 0.00 0.00 0.52 0.00 0.00 34.95 35.79 1rja s ARG 97 CO 0.56 -0.35 0.00 1.17 0.02 0.00 0.00 175.30 176.70 1rja n LYS 98 N 0.26 0.00 -3.23 3.54 4.81 -1.26 -4.52 118.16 117.76 1rja n LYS 98 Ca -0.13 0.00 -0.01 0.00 -0.87 0.00 0.00 58.31 57.30 1rja n LYS 98 Cb 0.60 0.00 -0.02 0.00 0.02 0.00 0.00 35.03 35.64 1rja n LYS 98 CO 0.00 0.00 0.00 -1.01 1.17 0.00 0.00 177.40 177.56 1rja s HIS 99 N -1.24 -1.57 0.00 5.64 3.76 -1.26 -4.85 115.29 115.76 1rja s HIS 99 Ca 0.00 0.16 0.00 0.00 -0.15 0.00 0.00 55.06 55.07 1rja s HIS 99 Cb 0.00 0.23 0.00 0.00 1.11 0.00 0.00 32.58 33.92 1rja s HIS 99 CO 0.00 -1.15 0.00 -0.85 -0.85 0.00 0.00 174.74 171.89