#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 1.13 0.00 4.33 0.41 0.43 -4.89 118.70 120.11 1rja s GLU 2 Ca 0.00 -2.15 0.27 0.00 -0.41 0.00 0.00 54.97 52.68 1rja s GLU 2 Cb 0.00 -1.82 0.93 0.00 -1.78 0.00 0.00 34.13 31.46 1rja s GLU 2 CO 0.00 -1.31 1.70 -0.35 -0.49 0.00 0.00 175.26 174.81 1rja n PRO 3 N 3.00 0.08 -0.22 0.39 -0.04 -1.25 -2.27 135.00 134.70 1rja n PRO 3 Ca 0.23 -0.03 -0.03 0.00 -0.04 0.00 0.00 63.50 63.62 1rja n PRO 3 Cb 0.42 -1.50 0.03 0.00 -0.04 0.00 0.00 33.50 32.42 1rja n PRO 3 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 1rja n TRP 4 N -1.43 -1.11 -4.53 0.54 5.03 -1.26 -4.16 117.44 110.51 1rja n TRP 4 Ca 0.07 0.09 -0.34 0.00 3.03 0.00 0.00 57.50 60.36 1rja n TRP 4 Cb 0.33 -0.50 -0.12 0.00 -1.03 0.00 0.00 31.31 29.99 1rja n TRP 4 CO 0.00 0.00 0.00 -0.06 -0.03 0.00 0.00 177.69 177.60 1rja s PHE 5 N -0.94 2.97 -0.31 -5.99 0.40 -1.26 -1.99 117.98 110.86 1rja s PHE 5 Ca 0.07 -0.22 0.00 0.00 -0.60 0.00 0.00 56.93 56.18 1rja s PHE 5 Cb -0.01 -1.86 0.10 0.00 0.51 0.00 0.00 43.02 41.76 1rja s PHE 5 CO 0.06 0.08 0.09 -0.06 0.70 0.00 0.00 175.22 176.09 1rja s PHE 6 N -0.07 2.07 -1.80 0.36 0.40 0.52 -4.91 117.98 114.56 1rja s PHE 6 Ca 0.01 -1.95 0.03 0.00 -0.60 0.00 0.00 56.93 54.41 1rja s PHE 6 Cb -0.13 -1.92 0.08 0.00 0.51 0.00 0.00 43.02 41.56 1rja s PHE 6 CO 0.03 -0.89 0.99 0.41 0.70 0.00 0.00 175.22 176.46 1rja n GLY 7 N 4.74 -0.16 0.00 4.36 0.00 -1.26 -3.33 105.19 109.55 1rja n GLY 7 Ca -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 45.91 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 -0.23 4.01 0.84 0.00 -4.36 -1.21 -5.02 121.20 115.23 1rja s ILE 9 Ca 0.00 1.35 -0.13 0.00 -0.26 0.00 0.00 60.65 61.61 1rja s ILE 9 Cb 0.00 -3.87 0.10 0.00 1.25 0.00 0.00 42.46 39.94 1rja s ILE 9 CO 0.00 -0.02 1.20 -0.94 0.24 0.00 0.00 174.94 175.42 1rja s SER 10 N 1.76 4.26 0.49 4.36 1.04 -1.26 -4.85 113.70 119.51 1rja s SER 10 Ca 0.60 0.72 0.33 0.00 0.48 0.00 0.00 55.95 58.08 1rja s SER 10 Cb -0.27 -1.16 1.68 0.00 0.10 0.00 0.00 66.02 66.37 1rja s SER 10 CO 0.23 -2.05 2.01 -0.09 0.98 0.00 0.00 173.24 174.32 1rja h ARG 11 N -1.16 0.00 0.04 4.02 2.43 -1.97 -1.81 114.38 115.93 1rja h ARG 11 Ca -0.46 0.00 -0.22 0.00 -0.81 0.00 0.00 59.98 58.49 1rja h ARG 11 Cb 1.32 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.86 1rja h ARG 11 CO 0.62 0.00 -1.02 0.77 -1.51 0.00 0.00 179.97 178.83 1rja h SER 12 N 0.00 0.25 0.03 -3.80 0.02 -2.00 -3.03 113.55 105.03 1rja h SER 12 Ca 0.00 -0.24 -0.05 0.00 -0.84 0.00 0.00 61.79 60.66 1rja h SER 12 Cb 0.15 -0.08 0.01 0.00 0.14 0.00 0.00 62.40 62.61 1rja h SER 12 CO 0.00 1.12 -0.21 -0.33 -1.14 0.00 0.00 176.83 176.27 1rja h GLU 13 N 0.07 0.08 -0.79 3.45 4.39 -1.69 -3.01 114.58 117.09 1rja h GLU 13 Ca -0.06 -0.13 0.02 0.00 0.34 0.00 0.00 59.36 59.52 1rja h GLU 13 Cb 1.72 0.05 -0.04 0.00 -0.10 0.00 0.00 28.75 30.37 1rja h GLU 13 CO 0.16 1.04 0.52 0.00 -1.16 0.00 0.00 179.01 179.56 1rja h ALA 14 N 0.05 1.01 -0.51 3.43 0.00 -1.63 1.99 119.26 123.60 1rja h ALA 14 Ca -0.04 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 54.78 1rja h ALA 14 Cb 1.14 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 1rja h ALA 14 CO 0.04 0.38 0.12 0.28 0.00 0.00 0.00 179.25 180.07 1rja h VAL 15 N 1.04 1.24 0.00 0.00 2.07 -1.66 0.16 116.25 119.10 1rja h VAL 15 Ca 0.30 -0.87 0.00 0.00 0.82 0.00 0.00 66.70 66.94 1rja h VAL 15 Cb -0.08 0.83 0.00 0.00 -1.52 0.00 0.00 31.29 30.52 1rja h VAL 15 CO -0.08 0.32 -0.45 -0.09 0.02 0.00 0.00 177.57 177.29 1rja h ARG 16 N 0.72 0.00 0.00 1.57 2.43 -1.32 -2.94 114.38 114.85 1rja h ARG 16 Ca 0.16 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.33 1rja h ARG 16 Cb 0.35 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.90 1rja h ARG 16 CO 0.00 0.00 -0.00 -0.09 -1.51 0.00 0.00 179.97 178.37 1rja h ARG 17 N 0.00 -0.00 -0.75 0.20 2.43 0.34 -2.07 114.38 114.53 1rja h ARG 17 Ca 0.00 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.13 1rja h ARG 17 Cb 0.91 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 30.43 1rja h ARG 17 CO 0.00 0.89 0.30 -0.07 -1.51 0.00 0.00 179.97 179.58 1rja h LEU 18 N -0.97 1.03 -0.96 3.80 -0.00 -0.82 -2.13 115.31 115.26 1rja h LEU 18 Ca -0.00 -0.15 -0.02 0.00 -0.00 0.00 0.00 57.88 57.70 1rja h LEU 18 Cb 0.90 -0.27 -0.00 0.00 -0.00 0.00 0.00 40.66 41.29 1rja h LEU 18 CO 0.00 0.91 -0.11 1.56 -0.00 0.00 0.00 178.44 180.80 1rja h GLN 19 N 1.09 0.00 -6.30 1.13 1.08 -1.62 -3.41 115.11 107.08 1rja h GLN 19 Ca 0.25 0.00 -0.47 0.00 -1.45 0.00 0.00 58.65 56.98 1rja h GLN 19 Cb 0.20 0.00 0.25 0.00 -0.05 0.00 0.00 27.48 27.88 1rja h GLN 19 CO -0.02 0.11 -2.01 0.00 -0.95 0.00 0.00 178.83 175.95 1rja n ALA 20 N -2.15 -5.11 0.98 3.87 0.00 -0.78 -4.81 120.51 112.52 1rja n ALA 20 Ca 0.01 -1.35 0.04 0.00 0.00 0.00 0.00 53.44 52.14 1rja n ALA 20 Cb 0.42 -1.11 0.12 0.00 0.00 0.00 0.00 19.45 18.88 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 0.48 1.78 0.00 0.00 1.02 -1.26 -3.20 120.64 119.45 1rja n GLU 21 Ca -0.01 -0.99 0.11 0.00 -0.02 0.00 0.00 57.16 56.25 1rja n GLU 21 Cb 0.70 -1.32 0.06 0.00 -0.02 0.00 0.00 31.44 30.86 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 0.78 -0.61 3.64 0.62 0.00 -1.26 -4.88 105.19 103.48 1rja n GLY 22 Ca 0.09 -0.55 -0.36 0.00 0.00 0.00 0.00 46.02 45.21 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 -2.73 5.95 -0.71 1.61 0.01 -1.19 -4.55 114.94 113.33 1rja s ASN 23 Ca 0.15 0.09 0.03 0.00 -0.71 0.00 0.00 52.86 52.42 1rja s ASN 23 Cb 0.17 -2.06 0.32 0.00 0.41 0.00 0.00 41.25 40.10 1rja s ASN 23 CO 0.68 0.09 1.14 0.00 -1.51 0.00 0.00 177.10 177.50 1rja n ALA 24 N 4.13 4.94 -1.86 0.60 0.00 -1.26 -4.97 120.51 122.08 1rja n ALA 24 Ca -0.15 -4.70 0.00 0.00 0.00 0.00 0.00 53.44 48.58 1rja n ALA 24 Cb 0.52 -1.14 0.00 0.00 0.00 0.00 0.00 19.45 18.83 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 -0.00 -5.05 0.00 0.00 -2.24 -1.25 -4.65 114.28 101.08 1rja n THR 25 Ca 0.34 2.20 0.00 0.00 -2.27 0.00 0.00 64.05 64.32 1rja n THR 25 Cb 0.36 -2.89 0.00 0.00 -2.10 0.00 0.00 70.33 65.70 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 0.63 3.11 3.64 3.38 0.00 -0.19 -4.20 105.19 111.56 1rja n GLY 26 Ca 0.00 0.00 -0.56 0.00 0.00 0.00 0.00 46.02 45.46 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 -1.35 -0.92 -2.22 4.61 0.00 -1.14 -2.24 120.51 117.24 1rja n ALA 27 Ca 0.00 0.47 -0.13 0.00 0.00 0.00 0.00 53.44 53.79 1rja n ALA 27 Cb 0.00 -2.10 -0.10 0.00 0.00 0.00 0.00 19.45 17.25 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 1.75 1.21 0.15 0.00 -0.12 0.75 -1.49 117.98 120.23 1rja s PHE 28 Ca 0.91 -1.26 -0.19 0.00 -0.05 0.00 0.00 56.93 56.34 1rja s PHE 28 Cb -1.06 -0.65 0.05 0.00 -0.63 0.00 0.00 43.02 40.74 1rja s PHE 28 CO 0.57 -0.49 0.51 -0.48 -0.05 0.00 0.00 175.22 175.27 1rja s LEU 29 N -3.18 -0.07 -0.12 -1.99 0.05 -0.98 -2.83 118.68 109.55 1rja s LEU 29 Ca 0.34 -0.21 0.00 0.00 0.05 0.00 0.00 54.13 54.31 1rja s LEU 29 Cb 0.07 2.22 0.02 0.00 -2.05 0.00 0.00 46.19 46.46 1rja s LEU 29 CO 0.10 -0.94 -0.10 -0.63 -0.55 0.00 0.00 176.35 174.22 1rja s ILE 30 N -3.79 1.21 0.37 1.48 1.01 -0.84 -2.52 121.20 118.11 1rja s ILE 30 Ca 0.03 -0.41 0.00 0.00 0.00 0.00 0.00 60.65 60.27 1rja s ILE 30 Cb 0.00 -1.18 0.00 0.00 0.01 0.00 0.00 42.46 41.29 1rja s ILE 30 CO -0.11 0.40 0.01 -2.11 0.00 0.00 0.00 174.94 173.13 1rja n ARG 31 N 4.79 1.10 -2.19 2.79 1.85 0.03 0.20 116.66 125.23 1rja n ARG 31 Ca -0.15 -2.66 -0.26 0.00 -1.00 0.00 0.00 57.85 53.78 1rja n ARG 31 Cb 0.50 0.69 0.07 0.00 -1.05 0.00 0.00 32.46 32.67 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 -2.31 2.26 -0.98 8.89 -7.23 -1.24 -0.93 120.40 118.86 1rja s VAL 32 Ca 0.01 -0.26 -0.26 0.00 -1.81 0.00 0.00 61.98 59.66 1rja s VAL 32 Cb -0.00 -3.00 -0.21 0.00 0.56 0.00 0.00 36.38 33.74 1rja s VAL 32 CO 0.01 0.00 2.19 -1.54 -0.31 0.00 0.00 175.10 175.44 1rja n SER 33 N -2.95 1.37 0.22 4.85 3.41 -0.41 -3.83 113.62 116.29 1rja n SER 33 Ca 0.08 -2.15 0.16 0.00 -0.26 0.00 0.00 58.87 56.69 1rja n SER 33 Cb 0.60 -1.68 0.73 0.00 -0.26 0.00 0.00 64.21 63.60 1rja n SER 33 CO 0.00 0.00 0.00 -0.08 -0.16 0.00 0.00 175.04 174.80 1rja h GLU 34 N 11.94 0.00 0.00 4.33 4.22 -1.90 -3.37 114.58 129.79 1rja h GLU 34 Ca 0.00 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.44 1rja h GLU 34 Cb 1.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.25 1rja h GLU 34 CO 1.01 0.00 0.00 1.63 -2.18 0.00 0.00 179.01 179.47 1rja n LYS 35 N -2.66 0.00 -0.69 1.92 4.01 -1.26 -5.06 118.16 114.41 1rja n LYS 35 Ca -0.00 0.00 -0.22 0.00 -0.51 0.00 0.00 58.31 57.58 1rja n LYS 35 Cb 0.17 -0.18 0.10 0.00 -0.51 0.00 0.00 35.03 34.61 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 -3.30 -1.27 0.00 1.97 -0.04 -1.26 -5.00 135.00 126.10 1rja n PRO 36 Ca 0.00 -0.37 0.00 0.00 -0.04 0.00 0.00 63.50 63.09 1rja n PRO 36 Cb 0.00 -1.33 0.00 0.00 -0.04 0.00 0.00 33.50 32.13 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 0.41 0.00 -3.19 3.54 2.88 -1.26 -4.74 113.62 111.26 1rja n SER 37 Ca 0.02 0.05 -0.27 0.00 -1.33 0.00 0.00 58.87 57.35 1rja n SER 37 Cb 0.42 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.82 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 -1.68 4.25 -3.05 -1.46 0.00 -1.26 -4.80 120.51 112.51 1rja n ALA 38 Ca 0.00 -4.67 0.00 0.00 0.00 0.00 0.00 53.44 48.77 1rja n ALA 38 Cb 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 19.45 18.63 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 0.35 0.63 -4.00 0.00 8.00 -1.26 -4.61 116.55 115.66 1rja n ASP 39 Ca 0.30 -0.15 -0.16 0.00 0.71 0.00 0.00 54.79 55.49 1rja n ASP 39 Cb 0.41 0.00 -0.14 0.00 -0.02 0.00 0.00 41.12 41.37 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 -0.56 0.61 -0.09 1.24 1.51 -0.06 -1.29 117.35 118.72 1rja s TYR 40 Ca 0.00 -0.20 0.03 0.00 -1.01 0.00 0.00 57.07 55.89 1rja s TYR 40 Cb 0.00 -0.38 -0.02 0.00 -0.11 0.00 0.00 41.96 41.45 1rja s TYR 40 CO 0.00 -0.02 -0.18 0.14 -1.11 0.00 0.00 175.55 174.38 1rja s VAL 41 N -0.44 2.68 0.08 0.71 -7.23 -0.11 0.26 120.40 116.36 1rja s VAL 41 Ca -0.00 -0.82 0.05 0.00 -1.81 0.00 0.00 61.98 59.39 1rja s VAL 41 Cb -0.04 -2.06 -0.04 0.00 0.56 0.00 0.00 36.38 34.80 1rja s VAL 41 CO -0.00 0.56 -0.03 -0.22 -0.31 0.00 0.00 175.10 175.09 1rja s LEU 42 N -0.07 3.33 -0.01 1.32 2.96 0.15 -0.79 118.68 125.57 1rja s LEU 42 Ca -0.04 -0.22 0.01 0.00 -0.22 0.00 0.00 54.13 53.66 1rja s LEU 42 Cb -0.14 -2.05 0.01 0.00 0.50 0.00 0.00 46.19 44.50 1rja s LEU 42 CO 0.04 0.19 -0.02 -0.94 -1.32 0.00 0.00 176.35 174.30 1rja s SER 43 N -2.16 0.41 0.04 3.68 1.04 -1.05 0.28 113.70 115.94 1rja s SER 43 Ca 0.23 -0.05 0.04 0.00 0.48 0.00 0.00 55.95 56.65 1rja s SER 43 Cb -0.11 -0.11 -0.02 0.00 0.10 0.00 0.00 66.02 65.88 1rja s SER 43 CO 0.16 -0.00 -0.12 0.54 0.98 0.00 0.00 173.24 174.79 1rja s VAL 44 N 0.27 0.92 -1.29 5.02 0.11 0.34 -2.33 120.40 123.44 1rja s VAL 44 Ca -0.02 -0.97 0.22 0.00 -2.93 0.00 0.00 61.98 58.28 1rja s VAL 44 Cb -0.05 -0.87 0.32 0.00 -1.53 0.00 0.00 36.38 34.26 1rja s VAL 44 CO -0.01 -0.09 1.73 -1.14 -3.33 0.00 0.00 175.10 172.26 1rja n ARG 45 N 1.85 0.22 0.00 1.54 0.63 -0.56 0.31 116.66 120.65 1rja n ARG 45 Ca -0.19 0.09 0.00 0.00 -0.92 0.00 0.00 57.85 56.83 1rja n ARG 45 Cb 0.55 -1.50 0.00 0.00 0.45 0.00 0.00 32.46 31.96 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 -1.36 0.00 -0.00 6.15 5.75 -1.26 -1.05 116.55 124.79 1rja n ASP 46 Ca 0.09 0.00 0.07 0.00 -0.01 0.00 0.00 54.79 54.94 1rja n ASP 46 Cb 0.21 0.00 -0.09 0.00 -1.03 0.00 0.00 41.12 40.21 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 -3.64 2.12 5.66 -1.26 -1.02 114.28 116.14 1rja n THR 47 Ca 0.00 -0.16 -0.03 0.00 -3.05 0.00 0.00 64.05 60.80 1rja n THR 47 Cb 0.00 0.92 -0.06 0.00 -1.55 0.00 0.00 70.33 69.64 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 -2.48 0.13 1.32 1.09 -0.21 -0.21 -4.90 119.66 114.39 1rja s GLN 48 Ca 0.05 0.09 0.00 0.00 0.02 0.00 0.00 55.36 55.52 1rja s GLN 48 Cb 0.11 0.06 0.00 0.00 1.00 0.00 0.00 33.01 34.18 1rja s GLN 48 CO 0.62 -0.03 0.00 0.00 -2.12 0.00 0.00 175.29 173.76 1rja n ALA 49 N 1.20 -0.97 -2.61 6.09 0.00 -1.25 -4.83 120.51 118.13 1rja n ALA 49 Ca -0.07 0.12 -0.33 0.00 0.00 0.00 0.00 53.44 53.16 1rja n ALA 49 Cb 0.58 -0.33 -0.10 0.00 0.00 0.00 0.00 19.45 19.59 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 -0.64 3.78 -0.25 0.00 1.01 -1.26 -4.15 120.40 118.90 1rja s VAL 50 Ca 0.00 -0.68 -0.00 0.00 0.00 0.00 0.00 61.98 61.30 1rja s VAL 50 Cb 0.00 -2.64 0.07 0.00 0.00 0.00 0.00 36.38 33.81 1rja s VAL 50 CO 0.00 0.43 0.01 -0.13 0.00 0.00 0.00 175.10 175.41 1rja s ARG 51 N -1.34 1.18 0.33 2.72 0.52 0.15 -4.96 118.95 117.56 1rja s ARG 51 Ca 0.17 -0.93 -0.06 0.00 -0.52 0.00 0.00 55.73 54.39 1rja s ARG 51 Cb -0.11 -2.39 -0.05 0.00 0.52 0.00 0.00 34.95 32.91 1rja s ARG 51 CO 0.07 -0.71 0.63 -1.01 0.02 0.00 0.00 175.30 174.29 1rja s HIS 52 N 1.52 3.48 0.01 -0.53 3.76 -1.26 -0.50 115.29 121.77 1rja s HIS 52 Ca -0.00 0.75 -0.07 0.00 -0.15 0.00 0.00 55.06 55.59 1rja s HIS 52 Cb -0.18 -2.20 -0.00 0.00 1.11 0.00 0.00 32.58 31.31 1rja s HIS 52 CO -0.11 0.07 0.12 0.71 -0.85 0.00 0.00 174.74 174.68 1rja s TYR 53 N -2.21 0.08 -0.40 1.40 2.02 0.78 -4.92 117.35 114.10 1rja s TYR 53 Ca 0.46 -0.22 -0.16 0.00 -0.37 0.00 0.00 57.07 56.79 1rja s TYR 53 Cb -0.10 -0.07 0.01 0.00 -0.40 0.00 0.00 41.96 41.40 1rja s TYR 53 CO 0.31 -0.29 0.36 0.21 -1.57 0.00 0.00 175.55 174.57 1rja s LYS 54 N -1.58 3.13 -0.67 -0.62 2.36 -1.26 0.32 119.74 121.42 1rja s LYS 54 Ca -0.13 -0.81 -0.18 0.00 -2.55 0.00 0.00 55.97 52.30 1rja s LYS 54 Cb -0.07 -3.94 0.13 0.00 -1.05 0.00 0.00 37.83 32.90 1rja s LYS 54 CO 0.01 -0.75 0.75 0.42 1.55 0.00 0.00 175.35 177.33 1rja s ILE 55 N 1.92 4.99 0.06 5.43 1.01 0.74 -3.99 121.20 131.36 1rja s ILE 55 Ca 0.09 -1.39 -0.25 0.00 0.00 0.00 0.00 60.65 59.10 1rja s ILE 55 Cb -0.18 -4.51 -0.06 0.00 0.01 0.00 0.00 42.46 37.72 1rja s ILE 55 CO 0.12 -1.13 0.78 0.86 0.00 0.00 0.00 174.94 175.57 1rja s TRP 56 N 2.12 3.76 0.39 3.97 -0.11 -1.14 -0.88 118.94 127.06 1rja s TRP 56 Ca 0.14 1.52 -0.14 0.00 1.22 0.00 0.00 56.10 58.84 1rja s TRP 56 Cb -0.20 -2.83 -0.08 0.00 -1.50 0.00 0.00 33.47 28.86 1rja s TRP 56 CO 0.01 0.30 0.80 0.50 -4.62 0.00 0.00 176.95 173.94 1rja s ARG 57 N -0.18 3.93 -0.30 5.86 3.52 -1.26 -0.61 118.95 129.90 1rja s ARG 57 Ca 0.39 0.67 0.04 0.00 -0.13 0.00 0.00 55.73 56.69 1rja s ARG 57 Cb -0.21 -2.36 0.49 0.00 -1.56 0.00 0.00 34.95 31.31 1rja s ARG 57 CO 0.24 0.01 1.63 0.54 -0.81 0.00 0.00 175.30 176.91 1rja n ARG 58 N -0.89 2.08 -2.01 5.12 5.12 0.48 -4.86 116.66 121.69 1rja n ARG 58 Ca 0.04 -2.15 -0.09 0.00 -1.93 0.00 0.00 57.85 53.72 1rja n ARG 58 Cb 0.54 -1.86 -0.02 0.00 -1.16 0.00 0.00 32.46 29.96 1rja n ARG 58 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1rja n ALA 59 N -0.56 -0.57 -1.66 7.54 0.00 -1.26 -4.53 120.51 119.46 1rja n ALA 59 Ca 0.40 0.10 -0.02 0.00 0.00 0.00 0.00 53.44 53.92 1rja n ALA 59 Cb 1.30 -1.16 -0.02 0.00 0.00 0.00 0.00 19.45 19.56 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 -0.52 -0.09 1.41 0.00 0.00 -1.26 -5.07 105.19 99.66 1rja n GLY 60 Ca -0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.92 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 -1.17 0.00 -0.02 0.00 -1.26 -5.08 105.19 97.66 1rja n GLY 61 Ca -0.09 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.75 1rja n GLY 61 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1rja n ARG 62 N -0.34 0.00 -3.07 1.61 0.63 0.12 -4.15 116.66 111.46 1rja n ARG 62 Ca 0.00 0.00 -0.35 0.00 -0.92 0.00 0.00 57.85 56.58 1rja n ARG 62 Cb 0.00 0.00 -0.06 0.00 0.45 0.00 0.00 32.46 32.85 1rja n ARG 62 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 1rja s LEU 63 N 0.00 4.23 -0.30 6.15 2.01 0.45 -0.39 118.68 130.82 1rja s LEU 63 Ca 0.00 1.42 0.04 0.00 0.01 0.00 0.00 54.13 55.60 1rja s LEU 63 Cb 0.00 -3.83 0.18 0.00 0.01 0.00 0.00 46.19 42.55 1rja s LEU 63 CO 0.00 -0.07 0.50 -1.38 1.01 0.00 0.00 176.35 176.41 1rja s HIS 64 N -1.72 -1.40 0.34 0.29 -3.43 0.22 0.16 115.29 109.75 1rja s HIS 64 Ca 0.48 0.60 0.38 0.00 -0.80 0.00 0.00 55.06 55.72 1rja s HIS 64 Cb -0.14 0.07 1.87 0.00 -1.43 0.00 0.00 32.58 32.95 1rja s HIS 64 CO 0.20 -1.05 2.15 -0.07 -2.00 0.00 0.00 174.74 173.97 1rja h LEU 65 N 7.96 0.00 -8.68 5.38 4.07 -1.69 -3.01 115.31 119.34 1rja h LEU 65 Ca -0.04 0.00 -0.30 0.00 0.08 0.00 0.00 57.88 57.62 1rja h LEU 65 Cb 1.15 0.00 -0.15 0.00 1.08 0.00 0.00 40.66 42.75 1rja h LEU 65 CO 0.20 0.00 -0.59 0.21 -1.08 0.00 0.00 178.44 177.18 1rja s ASN 66 N -5.25 0.56 0.00 -0.43 2.47 -1.26 -4.67 114.94 106.36 1rja s ASN 66 Ca -0.02 -1.47 0.00 0.00 0.42 0.00 0.00 52.86 51.79 1rja s ASN 66 Cb 0.11 0.41 0.00 0.00 -1.45 0.00 0.00 41.25 40.31 1rja s ASN 66 CO 0.45 -0.88 0.53 -0.62 -3.72 0.00 0.00 177.10 172.85 1rja n GLU 67 N -0.36 0.96 -0.30 0.43 1.02 -1.26 -3.12 120.64 118.00 1rja n GLU 67 Ca 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.17 1rja n GLU 67 Cb 0.65 -1.43 0.00 0.00 -0.02 0.00 0.00 31.44 30.64 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 -0.03 1.60 -3.06 0.62 0.00 -1.26 -4.95 120.51 113.42 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 0.21 -0.17 -0.02 0.00 0.00 0.00 0.00 19.45 19.47 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 0.61 -3.04 0.00 0.24 -1.18 -5.09 118.33 109.87 1rja n VAL 69 Ca 0.00 -4.59 -0.40 0.00 -2.04 0.00 0.00 64.34 57.32 1rja n VAL 69 Cb 0.57 -0.38 -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 -2.73 7.10 -0.17 -1.34 0.01 -1.25 -3.92 113.70 111.39 1rja s SER 70 Ca 0.40 1.32 -0.06 0.00 1.31 0.00 0.00 55.95 58.92 1rja s SER 70 Cb 0.35 -2.43 0.08 0.00 0.21 0.00 0.00 66.02 64.23 1rja s SER 70 CO -0.08 -0.01 0.37 -0.36 0.41 0.00 0.00 173.24 173.57 1rja s PHE 71 N 0.19 -0.66 0.02 2.43 0.40 0.43 -4.91 117.98 115.88 1rja s PHE 71 Ca 0.37 1.33 0.01 0.00 -0.60 0.00 0.00 56.93 58.03 1rja s PHE 71 Cb -0.19 0.20 0.05 0.00 0.51 0.00 0.00 43.02 43.59 1rja s PHE 71 CO 0.20 -0.43 0.08 1.47 0.70 0.00 0.00 175.22 177.25 1rja n LEU 72 N 5.23 0.01 -3.93 -0.37 -0.00 -1.26 0.17 117.00 116.85 1rja n LEU 72 Ca -0.10 0.08 -0.09 0.00 -0.00 0.00 0.00 56.01 55.90 1rja n LEU 72 Cb 0.50 -0.03 -0.07 0.00 -0.00 0.00 0.00 43.42 43.82 1rja n LEU 72 CO 0.02 -0.09 -0.05 -0.55 -0.00 0.00 0.00 177.39 176.72 1rja s SER 73 N -4.99 0.07 0.15 1.45 0.15 -1.26 -0.71 113.70 108.57 1rja s SER 73 Ca -0.01 -0.80 -0.23 0.00 0.70 0.00 0.00 55.95 55.62 1rja s SER 73 Cb 0.02 0.40 0.03 0.00 -1.71 0.00 0.00 66.02 64.76 1rja s SER 73 CO 0.04 -0.83 1.62 -0.07 1.20 0.00 0.00 173.24 175.20 1rja h LEU 74 N 2.62 -0.83 -0.79 3.45 -0.00 -1.94 0.46 115.31 118.28 1rja h LEU 74 Ca -0.33 0.15 0.12 0.00 -0.00 0.00 0.00 57.88 57.82 1rja h LEU 74 Cb 1.22 0.39 -0.13 0.00 -0.00 0.00 0.00 40.66 42.14 1rja h LEU 74 CO 0.51 -0.29 -0.41 -0.65 -0.00 0.00 0.00 178.44 177.60 1rja h PRO 75 N -0.26 -0.10 -0.31 1.13 0.11 -1.97 1.62 132.00 132.23 1rja h PRO 75 Ca 0.14 0.01 -0.14 0.00 0.11 0.00 0.00 66.00 66.12 1rja h PRO 75 Cb 0.48 0.02 -0.01 0.00 0.11 0.00 0.00 31.00 31.60 1rja h PRO 75 CO -0.41 -0.07 -0.37 0.93 -0.21 0.00 0.00 178.00 177.88 1rja h GLU 76 N -0.10 0.72 -0.26 1.05 4.39 -1.80 -2.05 114.58 116.54 1rja h GLU 76 Ca 0.25 -0.36 0.01 0.00 0.34 0.00 0.00 59.36 59.60 1rja h GLU 76 Cb 0.56 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.19 1rja h GLU 76 CO -0.83 0.98 0.15 1.25 -1.16 0.00 0.00 179.01 179.40 1rja h LEU 77 N 0.60 0.25 -1.55 1.33 7.12 0.35 -1.23 115.31 122.18 1rja h LEU 77 Ca 0.06 -0.00 -0.05 0.00 0.13 0.00 0.00 57.88 58.02 1rja h LEU 77 Cb 0.91 -0.05 -0.01 0.00 -0.53 0.00 0.00 40.66 40.97 1rja h LEU 77 CO 0.08 0.19 -0.23 0.58 -0.13 0.00 0.00 178.44 178.93 1rja h VAL 78 N 0.32 1.14 0.01 1.05 2.07 0.23 0.41 116.25 121.47 1rja h VAL 78 Ca 0.10 -0.79 -0.00 0.00 0.82 0.00 0.00 66.70 66.83 1rja h VAL 78 Cb -0.01 1.43 0.00 0.00 -1.52 0.00 0.00 31.29 31.19 1rja h VAL 78 CO -0.04 0.22 -0.01 -1.13 0.02 0.00 0.00 177.57 176.64 1rja h ASN 79 N 0.00 -0.01 -0.25 0.57 -0.73 -0.53 0.10 115.58 114.73 1rja h ASN 79 Ca -0.00 -0.16 -0.13 0.00 1.87 0.00 0.00 56.30 57.88 1rja h ASN 79 Cb 0.41 0.00 -0.01 0.00 0.27 0.00 0.00 38.32 38.99 1rja h ASN 79 CO 0.03 0.15 -0.32 0.22 -0.37 0.00 0.00 177.43 177.15 1rja h TYR 80 N -0.18 0.90 -0.20 0.67 3.20 -0.86 -2.25 116.97 118.25 1rja h TYR 80 Ca -0.00 -0.24 0.05 0.00 3.14 0.00 0.00 58.73 61.68 1rja h TYR 80 Cb 0.17 -0.20 -0.01 0.00 1.54 0.00 0.00 36.73 38.23 1rja h TYR 80 CO -0.02 0.98 0.15 1.25 -1.64 0.00 0.00 178.16 178.88 1rja h HIS 81 N 0.65 0.04 -0.05 -3.82 2.76 0.08 0.15 115.15 114.95 1rja h HIS 81 Ca 0.07 0.00 -0.17 0.00 -2.20 0.00 0.00 60.37 58.07 1rja h HIS 81 Cb 0.85 -0.01 -0.01 0.00 1.55 0.00 0.00 27.41 29.79 1rja h HIS 81 CO 0.04 0.02 -0.71 -0.09 -1.30 0.00 0.00 177.93 175.90 1rja h ARG 82 N 0.04 0.27 0.14 5.26 2.43 -0.19 -2.79 114.38 119.53 1rja h ARG 82 Ca 0.10 -0.22 -0.01 0.00 -0.81 0.00 0.00 59.98 59.03 1rja h ARG 82 Cb 0.34 0.05 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 1.06 -0.20 -3.08 2.80 0.00 -0.75 -3.39 119.26 115.70 1rja h ALA 83 Ca -0.02 -0.04 -0.60 0.00 0.00 0.00 0.00 54.91 54.25 1rja h ALA 83 Cb 1.27 0.07 -0.12 0.00 0.00 0.00 0.00 17.79 19.01 1rja h ALA 83 CO 0.11 -0.19 -0.36 -1.14 0.00 0.00 0.00 179.25 177.68 1rja s GLN 84 N -2.11 4.19 -0.29 0.00 -0.44 0.32 -4.95 119.66 116.38 1rja s GLN 84 Ca -0.03 -0.00 0.06 0.00 -2.50 0.00 0.00 55.36 52.89 1rja s GLN 84 Cb 0.00 -3.47 0.57 0.00 -1.64 0.00 0.00 33.01 28.48 1rja s GLN 84 CO 0.08 0.15 1.63 -1.13 0.50 0.00 0.00 175.29 176.52 1rja n SER 85 N 3.90 4.04 0.00 6.67 3.41 -1.26 -4.44 113.62 125.94 1rja n SER 85 Ca -0.12 -3.06 0.00 0.00 -0.26 0.00 0.00 58.87 55.43 1rja n SER 85 Cb 0.52 -0.72 0.00 0.00 -0.26 0.00 0.00 64.21 63.75 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 -0.29 0.00 -1.02 1.04 7.94 -1.26 -2.98 117.00 120.43 1rja n LEU 86 Ca 0.37 0.84 -0.01 0.00 -1.11 0.00 0.00 56.01 56.11 1rja n LEU 86 Cb 1.26 -0.34 0.21 0.00 0.53 0.00 0.00 43.42 45.07 1rja n LEU 86 CO 0.39 -0.34 0.66 -0.24 -1.11 0.00 0.00 177.39 176.75 1rja n SER 87 N -2.35 2.63 -4.61 1.96 2.88 -1.26 -5.01 113.62 107.85 1rja n SER 87 Ca 0.00 -3.63 -0.25 0.00 -1.33 0.00 0.00 58.87 53.66 1rja n SER 87 Cb 0.00 -0.60 -0.09 0.00 -0.75 0.00 0.00 64.21 62.77 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 -3.16 2.52 0.04 0.66 5.04 -1.16 -4.91 115.29 114.32 1rja s HIS 88 Ca 0.43 -0.44 -0.25 0.00 -1.54 0.00 0.00 55.06 53.26 1rja s HIS 88 Cb 0.39 -1.45 -0.17 0.00 0.04 0.00 0.00 32.58 31.39 1rja s HIS 88 CO 0.01 0.51 1.49 0.78 -2.34 0.00 0.00 174.74 175.18 1rja h GLY 89 N 1.86 -0.18 -5.00 1.59 0.00 -1.90 -3.43 103.07 96.01 1rja h GLY 89 Ca -0.43 0.07 -0.20 0.00 0.00 0.00 0.00 47.33 46.77 1rja h GLY 89 CO 0.67 -0.06 -0.28 -0.10 0.00 0.00 0.00 176.54 176.76 1rja n LEU 90 N -5.07 -2.01 -2.57 3.11 0.00 -1.26 -4.78 117.00 104.43 1rja n LEU 90 Ca -0.09 -3.12 -0.01 0.00 0.00 0.00 0.00 56.01 52.79 1rja n LEU 90 Cb 0.17 0.95 -0.01 0.00 0.00 0.00 0.00 43.42 44.54 1rja n LEU 90 CO 0.33 1.93 -0.13 0.54 0.00 0.00 0.00 177.39 180.06 1rja n ARG 91 N 0.44 -1.62 -1.66 1.96 1.74 -1.26 -4.64 116.66 111.62 1rja n ARG 91 Ca 0.03 1.32 -0.63 0.00 -0.77 0.00 0.00 57.85 57.80 1rja n ARG 91 Cb 0.72 -1.60 -0.09 0.00 -1.02 0.00 0.00 32.46 30.47 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 2.19 1.07 0.00 0.55 4.77 -1.05 -4.75 117.00 119.77 1rja n LEU 92 Ca -0.05 1.16 0.00 0.00 -0.03 0.00 0.00 56.01 57.09 1rja n LEU 92 Cb 0.08 -0.96 0.00 0.00 -2.33 0.00 0.00 43.42 40.21 1rja n LEU 92 CO 0.05 -1.11 0.00 0.00 -1.33 0.00 0.00 177.39 175.00 1rja n ALA 93 N 3.36 2.65 -3.50 -1.18 0.00 -0.95 -4.06 120.51 116.83 1rja n ALA 93 Ca 0.26 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.60 1rja n ALA 93 Cb 0.03 0.00 0.01 0.00 0.00 0.00 0.00 19.45 19.49 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 -1.97 0.36 -2.01 0.00 0.00 -1.13 -4.90 120.51 110.85 1rja n ALA 94 Ca 0.00 -0.84 -0.19 0.00 0.00 0.00 0.00 53.44 52.41 1rja n ALA 94 Cb 0.00 0.32 0.04 0.00 0.00 0.00 0.00 19.45 19.81 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 -2.90 2.53 0.43 0.00 0.04 -1.26 -0.18 135.00 133.65 1rja s PRO 95 Ca 0.15 -1.31 0.08 0.00 0.04 0.00 0.00 61.00 59.96 1rja s PRO 95 Cb -0.01 -2.65 -0.00 0.00 0.04 0.00 0.00 34.50 31.87 1rja s PRO 95 CO 0.09 -0.62 0.46 0.00 0.04 0.00 0.00 177.00 176.98 1rja s ARG 97 N -4.23 -0.01 0.07 0.00 0.52 -1.25 0.16 118.95 114.21 1rja s ARG 97 Ca 0.51 0.03 -0.16 0.00 -0.52 0.00 0.00 55.73 55.59 1rja s ARG 97 Cb -0.06 -0.05 -0.06 0.00 0.52 0.00 0.00 34.95 35.30 1rja s ARG 97 CO 0.30 -0.03 0.50 0.21 0.02 0.00 0.00 175.30 176.30 1rja s LYS 98 N 0.20 4.02 -0.30 3.54 2.36 -1.26 -4.56 119.74 123.74 1rja s LYS 98 Ca -0.02 0.53 -0.06 0.00 -2.55 0.00 0.00 55.97 53.88 1rja s LYS 98 Cb -0.02 -3.14 0.02 0.00 -1.05 0.00 0.00 37.83 33.64 1rja s LYS 98 CO -0.01 0.61 0.07 -1.58 1.55 0.00 0.00 175.35 175.99 1rja s HIS 99 N -1.21 3.17 -2.00 4.03 5.65 -1.26 -5.07 115.29 118.60 1rja s HIS 99 Ca 0.30 -1.21 0.11 0.00 0.25 0.00 0.00 55.06 54.51 1rja s HIS 99 Cb -0.17 -2.23 0.66 0.00 -1.18 0.00 0.00 32.58 29.65 1rja s HIS 99 CO 0.17 -0.65 1.09 -1.91 -0.65 0.00 0.00 174.74 172.80