#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 0.64 0.07 -1.46 2.13 -1.26 -4.91 120.64 115.86 1rja n GLU 2 Ca 0.00 -1.47 -0.02 0.00 0.66 0.00 0.00 57.16 56.32 1rja n GLU 2 Cb 0.00 -1.00 -0.06 0.00 0.27 0.00 0.00 31.44 30.65 1rja n GLU 2 CO 0.00 0.00 0.00 -1.35 -0.41 0.00 0.00 177.13 175.37 1rja h PRO 3 N 3.43 0.00 -2.63 5.31 0.11 -1.87 -2.09 132.00 134.27 1rja h PRO 3 Ca -0.17 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.94 1rja h PRO 3 Cb 1.10 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.21 1rja h PRO 3 CO 0.15 0.62 0.00 1.87 -0.21 0.00 0.00 178.00 180.43 1rja n TRP 4 N -3.18 0.00 -1.98 0.65 -0.00 -1.26 -3.22 117.44 108.45 1rja n TRP 4 Ca -0.03 0.00 -0.42 0.00 -0.00 0.00 0.00 57.50 57.04 1rja n TRP 4 Cb 0.86 -1.31 -0.03 0.00 -0.00 0.00 0.00 31.31 30.83 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 1.91 -0.39 5.87 -0.12 -1.26 -2.98 117.98 121.02 1rja s PHE 5 Ca 0.00 0.13 0.01 0.00 -0.05 0.00 0.00 56.93 57.03 1rja s PHE 5 Cb 0.00 -3.95 0.12 0.00 -0.63 0.00 0.00 43.02 38.57 1rja s PHE 5 CO 0.00 -4.01 0.18 -0.06 -0.05 0.00 0.00 175.22 171.28 1rja s PHE 6 N 4.07 2.11 -1.60 3.49 0.40 0.45 -4.92 117.98 121.99 1rja s PHE 6 Ca 0.75 -2.30 0.03 0.00 -0.60 0.00 0.00 56.93 54.81 1rja s PHE 6 Cb -0.34 -1.97 0.11 0.00 0.51 0.00 0.00 43.02 41.33 1rja s PHE 6 CO 0.31 -0.83 0.94 0.41 0.70 0.00 0.00 175.22 176.75 1rja n GLY 7 N 4.00 0.32 0.00 4.36 0.00 -1.26 -3.34 105.19 109.26 1rja n GLY 7 Ca 0.05 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 45.94 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 -0.66 4.23 0.33 0.00 -4.36 -1.21 -5.08 121.20 114.45 1rja s ILE 9 Ca 0.00 0.72 0.09 0.00 -0.26 0.00 0.00 60.65 61.21 1rja s ILE 9 Cb 0.00 -3.54 -0.05 0.00 1.25 0.00 0.00 42.46 40.12 1rja s ILE 9 CO 0.00 -0.94 -0.01 -0.55 0.24 0.00 0.00 174.94 173.67 1rja s SER 10 N -3.90 4.11 0.64 4.36 0.15 -1.26 -4.76 113.70 113.03 1rja s SER 10 Ca 0.57 -1.00 0.34 0.00 0.70 0.00 0.00 55.95 56.56 1rja s SER 10 Cb -0.13 -0.51 1.91 0.00 -1.71 0.00 0.00 66.02 65.58 1rja s SER 10 CO 0.55 -0.21 2.14 -0.09 1.20 0.00 0.00 173.24 176.83 1rja h ARG 11 N 1.86 0.00 0.18 5.44 2.43 -1.98 0.15 114.38 122.48 1rja h ARG 11 Ca -0.43 0.00 -0.31 0.00 -0.81 0.00 0.00 59.98 58.44 1rja h ARG 11 Cb 1.25 0.00 0.03 0.00 -0.42 0.00 0.00 29.97 30.84 1rja h ARG 11 CO 0.67 0.00 -1.31 0.77 -1.51 0.00 0.00 179.97 178.58 1rja h SER 12 N 0.00 0.83 0.05 -3.80 0.02 -2.00 -2.97 113.55 105.69 1rja h SER 12 Ca 0.03 -0.88 -0.15 0.00 -0.84 0.00 0.00 61.79 59.95 1rja h SER 12 Cb 0.38 -0.27 0.01 0.00 0.14 0.00 0.00 62.40 62.67 1rja h SER 12 CO -0.00 1.64 -0.63 -0.33 -1.14 0.00 0.00 176.83 176.37 1rja h GLU 13 N 0.16 0.33 -1.01 3.45 5.08 -1.47 -3.06 114.58 118.07 1rja h GLU 13 Ca -0.22 -0.43 0.04 0.00 -1.00 0.00 0.00 59.36 57.75 1rja h GLU 13 Cb 2.01 0.14 -0.06 0.00 0.50 0.00 0.00 28.75 31.34 1rja h GLU 13 CO 0.25 1.14 0.66 0.00 -1.00 0.00 0.00 179.01 180.05 1rja h ALA 14 N 0.22 1.34 -0.15 3.43 0.00 -0.93 1.86 119.26 125.03 1rja h ALA 14 Ca -0.09 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 1rja h ALA 14 Cb 1.40 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 1rja h ALA 14 CO 0.12 0.55 0.06 0.28 0.00 0.00 0.00 179.25 180.26 1rja h VAL 15 N 1.27 1.16 0.00 0.00 2.07 -1.61 0.52 116.25 119.67 1rja h VAL 15 Ca 0.40 -0.48 -0.09 0.00 0.82 0.00 0.00 66.70 67.35 1rja h VAL 15 Cb 0.01 1.20 -0.01 0.00 -1.52 0.00 0.00 31.29 30.97 1rja h VAL 15 CO -0.13 0.15 -0.45 0.08 0.02 0.00 0.00 177.57 177.24 1rja h ARG 16 N 0.08 0.00 -0.05 1.57 0.11 -1.34 -2.85 114.38 111.90 1rja h ARG 16 Ca 0.05 0.00 -0.21 0.00 0.10 0.00 0.00 59.98 59.92 1rja h ARG 16 Cb 0.18 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.26 1rja h ARG 16 CO -0.00 0.45 -0.85 -0.09 0.10 0.00 0.00 179.97 179.57 1rja h ARG 17 N 0.00 0.48 -0.34 0.08 2.43 0.31 -0.25 114.38 117.09 1rja h ARG 17 Ca -0.00 -0.45 -0.15 0.00 -0.81 0.00 0.00 59.98 58.57 1rja h ARG 17 Cb 1.25 0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 30.91 1rja h ARG 17 CO 0.06 1.09 -0.37 1.25 -1.51 0.00 0.00 179.97 180.49 1rja h LEU 18 N 0.30 0.84 -0.37 3.80 7.12 0.07 -2.75 115.31 124.31 1rja h LEU 18 Ca -0.06 -0.37 0.00 0.00 0.13 0.00 0.00 57.88 57.57 1rja h LEU 18 Cb 1.47 -0.24 0.00 0.00 -0.53 0.00 0.00 40.66 41.36 1rja h LEU 18 CO 0.15 1.12 -0.11 0.00 -0.13 0.00 0.00 178.44 179.47 1rja n GLN 19 N -4.05 0.89 -3.56 1.25 6.02 -1.08 -4.67 117.38 112.18 1rja n GLN 19 Ca -0.02 -0.37 -0.27 0.00 -0.01 0.00 0.00 57.00 56.33 1rja n GLN 19 Cb 0.52 -1.49 -0.03 0.00 1.02 0.00 0.00 30.24 30.26 1rja n GLN 19 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1rja s ALA 20 N -2.37 3.75 0.00 -1.58 0.00 -0.11 -4.80 121.76 116.66 1rja s ALA 20 Ca 0.31 -0.76 0.00 0.00 0.00 0.00 0.00 51.96 51.51 1rja s ALA 20 Cb 0.20 -2.10 0.00 0.00 0.00 0.00 0.00 23.12 21.22 1rja s ALA 20 CO 0.45 0.33 0.00 0.39 0.00 0.00 0.00 175.76 176.93 1rja n GLU 21 N -0.87 0.00 0.00 0.00 -0.58 -1.26 -3.25 120.64 114.68 1rja n GLU 21 Ca -0.04 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.70 1rja n GLU 21 Cb 0.54 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.41 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 0.00 -0.12 2.82 0.62 0.00 -1.26 -4.79 105.19 102.46 1rja n GLY 22 Ca 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.56 1rja n GLY 22 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1rja n ASN 23 N -0.34 0.53 -3.50 1.61 0.23 -1.20 -4.84 115.26 107.74 1rja n ASN 23 Ca 0.00 0.46 -0.27 0.00 -0.53 0.00 0.00 54.58 54.24 1rja n ASN 23 Cb 0.01 -0.77 -0.09 0.00 -2.08 0.00 0.00 39.78 36.85 1rja n ASN 23 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1rja n ALA 24 N 7.09 3.56 -1.22 -2.53 0.00 -1.26 -4.94 120.51 121.21 1rja n ALA 24 Ca 0.49 -4.37 0.03 0.00 0.00 0.00 0.00 53.44 49.59 1rja n ALA 24 Cb -0.02 -0.91 -0.02 0.00 0.00 0.00 0.00 19.45 18.51 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 1.37 -1.21 0.00 0.00 -2.24 -1.24 -4.60 114.28 106.36 1rja n THR 25 Ca 0.26 0.68 0.00 0.00 -2.27 0.00 0.00 64.05 62.72 1rja n THR 25 Cb 0.42 -1.11 0.00 0.00 -2.10 0.00 0.00 70.33 67.54 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 -2.75 2.41 3.67 3.38 0.00 -1.20 -4.66 105.19 106.05 1rja n GLY 26 Ca -0.02 0.00 -0.61 0.00 0.00 0.00 0.00 46.02 45.40 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 0.03 -1.31 -2.24 4.61 0.00 -1.25 -2.86 120.51 117.50 1rja n ALA 27 Ca 0.00 0.48 -0.13 0.00 0.00 0.00 0.00 53.44 53.79 1rja n ALA 27 Cb 0.00 -2.02 -0.10 0.00 0.00 0.00 0.00 19.45 17.33 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 2.32 1.19 -0.17 0.00 -0.71 -0.96 -2.13 117.98 117.52 1rja s PHE 28 Ca 0.98 -0.95 -0.22 0.00 -1.04 0.00 0.00 56.93 55.70 1rja s PHE 28 Cb -1.24 -0.67 0.06 0.00 -1.21 0.00 0.00 43.02 39.96 1rja s PHE 28 CO 0.67 -0.14 0.57 -0.48 -1.34 0.00 0.00 175.22 174.51 1rja s LEU 29 N -3.16 -0.19 -0.26 -1.99 0.05 -0.94 -1.42 118.68 110.77 1rja s LEU 29 Ca 0.21 0.98 -0.05 0.00 0.05 0.00 0.00 54.13 55.32 1rja s LEU 29 Cb 0.05 2.02 0.00 0.00 -2.05 0.00 0.00 46.19 46.21 1rja s LEU 29 CO 0.02 -0.30 0.01 -0.63 -0.55 0.00 0.00 176.35 174.90 1rja s ILE 30 N -0.12 3.54 0.54 1.48 -1.09 -1.16 -2.16 121.20 122.24 1rja s ILE 30 Ca -0.03 -0.67 0.03 0.00 -2.23 0.00 0.00 60.65 57.74 1rja s ILE 30 Cb -0.03 -2.74 0.02 0.00 -1.58 0.00 0.00 42.46 38.13 1rja s ILE 30 CO 0.03 0.24 0.22 0.00 -1.23 0.00 0.00 174.94 174.19 1rja s ARG 31 N 1.46 2.23 0.15 2.79 1.70 0.06 0.17 118.95 127.52 1rja s ARG 31 Ca 0.03 -2.25 -0.20 0.00 -0.47 0.00 0.00 55.73 52.85 1rja s ARG 31 Cb -0.16 -1.82 -0.07 0.00 -0.57 0.00 0.00 34.95 32.33 1rja s ARG 31 CO -0.01 -0.55 0.65 0.14 -1.08 0.00 0.00 175.30 174.45 1rja s VAL 32 N -2.85 4.63 -0.71 4.99 -7.23 -1.23 -0.58 120.40 117.43 1rja s VAL 32 Ca 0.18 1.27 -0.26 0.00 -1.81 0.00 0.00 61.98 61.35 1rja s VAL 32 Cb -0.01 -3.90 -0.14 0.00 0.56 0.00 0.00 36.38 32.88 1rja s VAL 32 CO 0.11 0.39 2.47 -1.54 -0.31 0.00 0.00 175.10 176.22 1rja n SER 33 N 1.23 1.43 0.21 4.85 3.41 -0.95 -4.54 113.62 119.26 1rja n SER 33 Ca -0.06 -0.48 0.15 0.00 -0.26 0.00 0.00 58.87 58.22 1rja n SER 33 Cb 0.51 -1.35 0.65 0.00 -0.26 0.00 0.00 64.21 63.76 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 16.00 0.00 0.00 4.33 5.08 -1.92 -3.35 114.58 134.72 1rja h GLU 34 Ca -0.13 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.23 1rja h GLU 34 Cb 1.23 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.48 1rja h GLU 34 CO 1.23 0.00 -0.21 1.63 -1.00 0.00 0.00 179.01 180.66 1rja n LYS 35 N -2.64 0.00 -0.53 2.33 5.02 -1.26 -5.09 118.16 115.99 1rja n LYS 35 Ca 0.01 0.00 -0.24 0.00 -2.02 0.00 0.00 58.31 56.05 1rja n LYS 35 Cb 0.22 -0.49 0.18 0.00 -0.02 0.00 0.00 35.03 34.92 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 -3.39 -2.43 0.00 1.97 -0.02 -1.26 -5.02 135.00 124.86 1rja n PRO 36 Ca 0.00 -0.71 0.00 0.00 -2.02 0.00 0.00 63.50 60.77 1rja n PRO 36 Cb 0.11 -1.61 0.00 0.00 -0.02 0.00 0.00 33.50 31.98 1rja n PRO 36 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 1rja n SER 37 N -2.04 0.00 -3.23 2.55 3.41 -1.26 -4.76 113.62 108.29 1rja n SER 37 Ca 0.05 0.00 -0.32 0.00 -0.26 0.00 0.00 58.87 58.34 1rja n SER 37 Cb 0.47 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.40 1rja n SER 37 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1rja n ALA 38 N -3.00 5.11 -3.58 7.33 0.00 -1.26 -4.83 120.51 120.28 1rja n ALA 38 Ca 0.00 -4.69 0.00 0.00 0.00 0.00 0.00 53.44 48.75 1rja n ALA 38 Cb 0.00 -1.26 0.00 0.00 0.00 0.00 0.00 19.45 18.19 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 -0.07 1.25 -3.98 0.00 8.00 -1.26 -4.63 116.55 115.86 1rja n ASP 39 Ca 0.36 -0.93 -0.17 0.00 0.71 0.00 0.00 54.79 54.76 1rja n ASP 39 Cb 0.35 0.00 -0.15 0.00 -0.02 0.00 0.00 41.12 41.30 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 -1.26 0.60 -0.17 1.24 1.51 -0.29 -2.25 117.35 116.73 1rja s TYR 40 Ca 0.00 -0.12 -0.04 0.00 -1.01 0.00 0.00 57.07 55.90 1rja s TYR 40 Cb 0.00 -0.39 -0.03 0.00 -0.11 0.00 0.00 41.96 41.43 1rja s TYR 40 CO 0.00 -0.02 -0.02 0.14 -1.11 0.00 0.00 175.55 174.55 1rja s VAL 41 N -0.12 3.98 -0.07 0.71 -7.23 0.26 0.22 120.40 118.15 1rja s VAL 41 Ca 0.02 -0.32 -0.01 0.00 -1.81 0.00 0.00 61.98 59.86 1rja s VAL 41 Cb -0.03 -2.77 -0.03 0.00 0.56 0.00 0.00 36.38 34.11 1rja s VAL 41 CO -0.00 0.47 -0.01 -0.22 -0.31 0.00 0.00 175.10 175.03 1rja s LEU 42 N 0.57 3.51 0.14 1.32 2.96 0.37 -0.76 118.68 126.79 1rja s LEU 42 Ca -0.02 0.09 0.06 0.00 -0.22 0.00 0.00 54.13 54.05 1rja s LEU 42 Cb -0.14 -1.83 -0.04 0.00 0.50 0.00 0.00 46.19 44.68 1rja s LEU 42 CO 0.02 0.36 -0.14 -0.55 -1.32 0.00 0.00 176.35 174.72 1rja s SER 43 N -0.99 2.07 -0.08 3.68 0.15 -0.92 0.24 113.70 117.85 1rja s SER 43 Ca 0.14 -0.86 -0.15 0.00 0.70 0.00 0.00 55.95 55.77 1rja s SER 43 Cb -0.11 -0.07 0.03 0.00 -1.71 0.00 0.00 66.02 64.16 1rja s SER 43 CO 0.04 -0.17 0.38 0.54 1.20 0.00 0.00 173.24 175.23 1rja s VAL 44 N -2.38 0.03 -0.82 4.45 0.11 -0.35 -2.23 120.40 119.21 1rja s VAL 44 Ca 0.12 -0.21 0.24 0.00 -2.93 0.00 0.00 61.98 59.20 1rja s VAL 44 Cb -0.03 -0.61 0.23 0.00 -1.53 0.00 0.00 36.38 34.44 1rja s VAL 44 CO 0.03 -0.12 1.75 -1.14 -3.33 0.00 0.00 175.10 172.30 1rja n ARG 45 N 2.01 0.12 0.00 1.54 0.63 -0.90 0.25 116.66 120.31 1rja n ARG 45 Ca -0.17 0.20 0.00 0.00 -0.92 0.00 0.00 57.85 56.95 1rja n ARG 45 Cb 0.57 -1.67 0.00 0.00 0.45 0.00 0.00 32.46 31.81 1rja n ARG 45 CO 0.00 0.00 0.00 -0.25 -2.51 0.00 0.00 177.63 174.87 1rja n ASP 46 N -1.88 -0.69 0.00 6.15 8.00 -1.25 -1.51 116.55 125.37 1rja n ASP 46 Ca 0.05 0.00 0.06 0.00 0.71 0.00 0.00 54.79 55.61 1rja n ASP 46 Cb 0.32 0.00 0.30 0.00 -0.02 0.00 0.00 41.12 41.72 1rja n ASP 46 CO 0.00 0.00 0.00 1.07 -0.39 0.00 0.00 177.20 177.88 1rja n THR 47 N -0.02 0.83 0.00 -3.53 5.66 -1.26 -3.24 114.28 112.72 1rja n THR 47 Ca 0.00 0.21 0.00 0.00 -3.05 0.00 0.00 64.05 61.21 1rja n THR 47 Cb 0.00 -1.00 0.00 0.00 -1.55 0.00 0.00 70.33 67.78 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 -1.36 0.00 -1.48 1.09 1.13 -0.57 -4.90 117.38 111.29 1rja n GLN 48 Ca 0.05 0.00 0.07 0.00 -1.94 0.00 0.00 57.00 55.18 1rja n GLN 48 Cb 0.12 0.00 -0.04 0.00 0.11 0.00 0.00 30.24 30.42 1rja n GLN 48 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1rja n ALA 49 N -0.10 -2.70 -2.05 -1.58 0.00 -1.18 -4.89 120.51 108.01 1rja n ALA 49 Ca 0.00 0.67 -0.32 0.00 0.00 0.00 0.00 53.44 53.80 1rja n ALA 49 Cb 0.00 -1.49 -0.04 0.00 0.00 0.00 0.00 19.45 17.91 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 -4.92 4.65 -0.14 0.00 1.01 -1.26 -3.89 120.40 115.86 1rja s VAL 50 Ca 0.00 0.94 -0.04 0.00 0.00 0.00 0.00 61.98 62.88 1rja s VAL 50 Cb 0.00 -3.68 0.07 0.00 0.00 0.00 0.00 36.38 32.76 1rja s VAL 50 CO 0.00 -0.46 0.22 -0.13 0.00 0.00 0.00 175.10 174.73 1rja s ARG 51 N -3.62 0.12 0.68 2.72 0.52 0.14 -4.95 118.95 114.56 1rja s ARG 51 Ca 0.55 0.53 -0.08 0.00 -0.52 0.00 0.00 55.73 56.21 1rja s ARG 51 Cb -0.10 -0.45 0.04 0.00 0.52 0.00 0.00 34.95 34.95 1rja s ARG 51 CO 0.26 -0.40 1.01 -1.01 0.02 0.00 0.00 175.30 175.17 1rja s HIS 52 N 2.35 3.09 -0.22 -0.53 3.76 -1.26 -1.21 115.29 121.27 1rja s HIS 52 Ca 0.04 0.63 -0.16 0.00 -0.15 0.00 0.00 55.06 55.42 1rja s HIS 52 Cb -0.13 -3.06 0.06 0.00 1.11 0.00 0.00 32.58 30.56 1rja s HIS 52 CO -0.09 -1.22 0.55 0.71 -0.85 0.00 0.00 174.74 173.85 1rja s TYR 53 N -3.21 -0.73 -0.37 1.40 2.02 0.65 -4.89 117.35 112.22 1rja s TYR 53 Ca 0.58 1.60 -0.25 0.00 -0.37 0.00 0.00 57.07 58.63 1rja s TYR 53 Cb -0.11 0.33 0.01 0.00 -0.40 0.00 0.00 41.96 41.80 1rja s TYR 53 CO 0.46 -0.37 0.90 0.21 -1.57 0.00 0.00 175.55 175.18 1rja s LYS 54 N 0.94 3.80 -0.57 -0.62 2.36 -1.26 0.14 119.74 124.53 1rja s LYS 54 Ca -0.05 0.50 -0.18 0.00 -2.55 0.00 0.00 55.97 53.69 1rja s LYS 54 Cb -0.05 -3.81 0.11 0.00 -1.05 0.00 0.00 37.83 33.02 1rja s LYS 54 CO -0.08 -0.95 0.62 0.42 1.55 0.00 0.00 175.35 176.91 1rja s ILE 55 N 3.43 4.96 0.24 5.43 1.01 0.59 -4.08 121.20 132.78 1rja s ILE 55 Ca 0.37 -1.13 -0.21 0.00 0.00 0.00 0.00 60.65 59.68 1rja s ILE 55 Cb -0.12 -4.42 -0.09 0.00 0.01 0.00 0.00 42.46 37.85 1rja s ILE 55 CO 0.19 -1.01 0.77 0.86 0.00 0.00 0.00 174.94 175.75 1rja s TRP 56 N 2.30 3.67 -0.11 3.97 -0.11 -1.14 -1.14 118.94 126.38 1rja s TRP 56 Ca 0.09 1.47 -0.15 0.00 1.22 0.00 0.00 56.10 58.73 1rja s TRP 56 Cb -0.26 -2.68 -0.05 0.00 -1.50 0.00 0.00 33.47 28.99 1rja s TRP 56 CO 0.06 0.32 0.37 0.50 -4.62 0.00 0.00 176.95 173.58 1rja s ARG 57 N -1.95 4.19 0.00 5.86 3.52 -1.26 -0.85 118.95 128.47 1rja s ARG 57 Ca 0.44 0.27 0.00 0.00 -0.13 0.00 0.00 55.73 56.31 1rja s ARG 57 Cb -0.17 -3.38 0.00 0.00 -1.56 0.00 0.00 34.95 29.84 1rja s ARG 57 CO 0.22 0.32 0.00 0.54 -0.81 0.00 0.00 175.30 175.56 1rja n ARG 58 N 3.22 0.00 -2.68 5.12 5.12 -0.94 -4.92 116.66 121.57 1rja n ARG 58 Ca -0.11 0.00 -0.05 0.00 -1.93 0.00 0.00 57.85 55.76 1rja n ARG 58 Cb 0.52 -0.43 0.10 0.00 -1.16 0.00 0.00 32.46 31.49 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 -3.00 -2.62 0.00 7.54 0.00 -1.26 -4.98 120.51 116.19 1rja n ALA 59 Ca 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 53.44 52.78 1rja n ALA 59 Cb 0.00 -2.63 0.00 0.00 0.00 0.00 0.00 19.45 16.82 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 0.69 2.15 0.00 0.00 0.00 -1.26 -5.02 105.19 101.75 1rja n GLY 60 Ca -0.01 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 -1.70 3.56 -0.02 0.00 -1.26 -5.17 105.19 100.60 1rja n GLY 61 Ca 0.00 0.84 -0.09 0.00 0.00 0.00 0.00 46.02 46.77 1rja n GLY 61 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1rja s ARG 62 N 0.00 0.62 -0.02 1.61 3.52 -0.47 -4.15 118.95 120.06 1rja s ARG 62 Ca 0.00 -0.03 0.02 0.00 -0.13 0.00 0.00 55.73 55.59 1rja s ARG 62 Cb 0.00 0.29 0.00 0.00 -1.56 0.00 0.00 34.95 33.68 1rja s ARG 62 CO 0.00 -0.23 -0.07 -0.51 -0.81 0.00 0.00 175.30 173.67 1rja s LEU 63 N -1.68 1.84 -0.27 -0.88 2.01 0.50 -2.22 118.68 117.98 1rja s LEU 63 Ca 0.02 -0.15 -0.00 0.00 0.01 0.00 0.00 54.13 54.01 1rja s LEU 63 Cb -0.01 -0.44 0.14 0.00 0.01 0.00 0.00 46.19 45.89 1rja s LEU 63 CO -0.03 0.06 0.35 -1.38 1.01 0.00 0.00 176.35 176.36 1rja s HIS 64 N 0.10 -0.73 0.57 0.29 -3.43 -0.03 0.10 115.29 112.17 1rja s HIS 64 Ca -0.01 0.27 0.27 0.00 -0.80 0.00 0.00 55.06 54.78 1rja s HIS 64 Cb -0.06 -0.23 1.62 0.00 -1.43 0.00 0.00 32.58 32.47 1rja s HIS 64 CO -0.00 -0.87 2.14 -0.07 -2.00 0.00 0.00 174.74 173.94 1rja h LEU 65 N 8.21 0.00 -8.82 5.38 4.07 -1.71 -3.00 115.31 119.44 1rja h LEU 65 Ca -0.13 0.00 -0.41 0.00 0.08 0.00 0.00 57.88 57.42 1rja h LEU 65 Cb 1.12 0.00 -0.13 0.00 1.08 0.00 0.00 40.66 42.72 1rja h LEU 65 CO 0.29 0.00 -0.51 0.21 -1.08 0.00 0.00 178.44 177.35 1rja s ASN 66 N -6.13 1.29 -0.00 -0.43 2.47 -1.26 -4.69 114.94 106.18 1rja s ASN 66 Ca -0.05 -1.66 0.00 0.00 0.42 0.00 0.00 52.86 51.57 1rja s ASN 66 Cb 0.16 0.52 0.00 0.00 -1.45 0.00 0.00 41.25 40.48 1rja s ASN 66 CO 0.58 -1.01 0.98 -0.62 -3.72 0.00 0.00 177.10 173.31 1rja n GLU 67 N -0.53 1.01 0.00 0.43 1.02 -1.26 -3.13 120.64 118.17 1rja n GLU 67 Ca 0.06 -0.01 0.00 0.00 -0.02 0.00 0.00 57.16 57.19 1rja n GLU 67 Cb 0.63 -1.03 0.00 0.00 -0.02 0.00 0.00 31.44 31.02 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 0.47 0.83 -3.07 0.62 0.00 -1.26 -4.98 120.51 113.11 1rja n ALA 68 Ca 0.00 -0.16 -0.20 0.00 0.00 0.00 0.00 53.44 53.08 1rja n ALA 68 Cb 0.49 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.91 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 0.86 -3.03 0.00 0.24 -1.18 -5.05 118.33 110.17 1rja n VAL 69 Ca 0.00 -4.79 -0.39 0.00 -2.04 0.00 0.00 64.34 57.12 1rja n VAL 69 Cb 0.46 -0.55 -0.06 0.00 -1.47 0.00 0.00 33.84 32.22 1rja n VAL 69 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 1rja s SER 70 N -2.79 7.31 -0.20 -1.34 1.04 -1.25 -3.76 113.70 112.71 1rja s SER 70 Ca 0.42 1.57 -0.09 0.00 0.48 0.00 0.00 55.95 58.33 1rja s SER 70 Cb 0.34 -2.47 0.08 0.00 0.10 0.00 0.00 66.02 64.06 1rja s SER 70 CO -0.09 0.20 0.47 0.12 0.98 0.00 0.00 173.24 174.91 1rja s PHE 71 N -1.19 -0.79 0.11 5.02 2.19 0.29 -4.88 117.98 118.73 1rja s PHE 71 Ca 0.36 1.57 0.06 0.00 0.33 0.00 0.00 56.93 59.24 1rja s PHE 71 Cb -0.22 0.37 0.38 0.00 -1.31 0.00 0.00 43.02 42.25 1rja s PHE 71 CO 0.25 -0.44 0.47 1.47 1.83 0.00 0.00 175.22 178.79 1rja n LEU 72 N 4.77 0.09 0.00 6.12 -0.00 -1.26 0.19 117.00 126.91 1rja n LEU 72 Ca -0.17 0.49 -0.10 0.00 -0.00 0.00 0.00 56.01 56.24 1rja n LEU 72 Cb 0.53 -0.24 -0.03 0.00 -0.00 0.00 0.00 43.42 43.69 1rja n LEU 72 CO 0.03 -0.55 0.04 -0.24 -0.00 0.00 0.00 177.39 176.67 1rja n SER 73 N -3.72 -0.63 0.14 1.45 2.88 -1.26 -1.37 113.62 111.10 1rja n SER 73 Ca 0.11 -2.17 -0.06 0.00 -1.33 0.00 0.00 58.87 55.42 1rja n SER 73 Cb 0.37 1.27 -0.03 0.00 -0.75 0.00 0.00 64.21 65.07 1rja n SER 73 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 1rja h LEU 74 N 0.00 -0.35 -1.15 2.46 7.12 -1.94 0.11 115.31 121.56 1rja h LEU 74 Ca -0.15 0.01 0.30 0.00 0.13 0.00 0.00 57.88 58.17 1rja h LEU 74 Cb 0.69 0.09 -0.12 0.00 -0.53 0.00 0.00 40.66 40.79 1rja h LEU 74 CO 0.21 -0.04 0.64 1.55 -0.13 0.00 0.00 178.44 180.67 1rja h PRO 75 N -0.84 0.37 0.02 5.25 0.13 -1.96 0.92 132.00 135.88 1rja h PRO 75 Ca -0.04 -0.02 -0.27 0.00 -0.87 0.00 0.00 66.00 64.80 1rja h PRO 75 Cb 0.32 -0.08 0.02 0.00 0.13 0.00 0.00 31.00 31.39 1rja h PRO 75 CO 0.07 0.25 -1.07 0.93 -0.23 0.00 0.00 178.00 177.95 1rja h GLU 76 N 0.38 0.68 -0.11 0.86 4.39 -1.92 -2.72 114.58 116.14 1rja h GLU 76 Ca 0.68 -0.75 0.05 0.00 0.34 0.00 0.00 59.36 59.68 1rja h GLU 76 Cb 1.62 0.22 -0.06 0.00 -0.10 0.00 0.00 28.75 30.43 1rja h GLU 76 CO -0.46 1.32 -0.30 1.25 -1.16 0.00 0.00 179.01 179.66 1rja h LEU 77 N 0.37 -0.93 -2.11 1.33 7.12 0.34 0.25 115.31 121.69 1rja h LEU 77 Ca -0.14 0.14 -0.01 0.00 0.13 0.00 0.00 57.88 58.00 1rja h LEU 77 Cb 1.72 0.39 -0.00 0.00 -0.53 0.00 0.00 40.66 42.24 1rja h LEU 77 CO 0.21 -0.35 -0.07 -0.37 -0.13 0.00 0.00 178.44 177.74 1rja h VAL 78 N -0.38 0.71 -0.55 1.05 -1.51 -0.63 -1.73 116.25 113.21 1rja h VAL 78 Ca 0.09 -0.26 0.07 0.00 -1.23 0.00 0.00 66.70 65.37 1rja h VAL 78 Cb 0.53 1.15 -0.06 0.00 -2.13 0.00 0.00 31.29 30.78 1rja h VAL 78 CO -0.33 0.06 0.23 -1.13 -1.23 0.00 0.00 177.57 175.18 1rja h ASN 79 N 0.00 0.29 -0.28 4.19 -0.00 -0.17 1.25 115.58 120.86 1rja h ASN 79 Ca -0.00 0.05 -0.11 0.00 -0.00 0.00 0.00 56.30 56.25 1rja h ASN 79 Cb 0.15 0.01 -0.02 0.00 -0.00 0.00 0.00 38.32 38.46 1rja h ASN 79 CO 0.01 0.19 -0.19 0.22 -0.00 0.00 0.00 177.43 177.66 1rja h TYR 80 N 0.45 0.83 -0.59 0.67 3.20 -0.78 -1.90 116.97 118.85 1rja h TYR 80 Ca 0.26 -0.17 -0.05 0.00 3.14 0.00 0.00 58.73 61.90 1rja h TYR 80 Cb 0.25 -0.20 -0.03 0.00 1.54 0.00 0.00 36.73 38.29 1rja h TYR 80 CO -0.14 0.87 0.15 0.45 -1.64 0.00 0.00 178.16 177.86 1rja h HIS 81 N 0.65 0.93 -0.42 -3.82 3.86 -0.55 0.20 115.15 116.00 1rja h HIS 81 Ca 0.10 -0.09 -0.10 0.00 -1.16 0.00 0.00 60.37 59.12 1rja h HIS 81 Cb 0.68 -0.27 -0.02 0.00 1.06 0.00 0.00 27.41 28.86 1rja h HIS 81 CO 0.03 0.77 -0.13 -0.09 0.86 0.00 0.00 177.93 179.37 1rja h ARG 82 N 0.87 0.77 0.05 2.45 1.12 0.20 -3.27 114.38 116.57 1rja h ARG 82 Ca 0.19 -0.26 -0.00 0.00 -1.11 0.00 0.00 59.98 58.79 1rja h ARG 82 Cb 0.30 -0.06 0.00 0.00 -0.01 0.00 0.00 29.97 30.20 1rja h ARG 82 CO -0.00 0.86 -0.02 0.00 -3.11 0.00 0.00 179.97 177.70 1rja h ALA 83 N 1.16 -0.35 -3.01 2.80 0.00 -0.96 -3.42 119.26 115.49 1rja h ALA 83 Ca 0.11 -0.01 -0.62 0.00 0.00 0.00 0.00 54.91 54.39 1rja h ALA 83 Cb 0.61 0.03 -0.10 0.00 0.00 0.00 0.00 17.79 18.33 1rja h ALA 83 CO 0.04 -0.34 -0.45 -0.65 0.00 0.00 0.00 179.25 177.85 1rja s GLN 84 N -1.86 3.95 -0.12 0.00 -0.21 0.68 -4.97 119.66 117.13 1rja s GLN 84 Ca -0.01 -0.11 0.13 0.00 0.02 0.00 0.00 55.36 55.40 1rja s GLN 84 Cb 0.00 -3.34 0.60 0.00 1.00 0.00 0.00 33.01 31.27 1rja s GLN 84 CO 0.03 0.46 1.46 0.43 -2.12 0.00 0.00 175.29 175.55 1rja n SER 85 N 2.95 4.12 0.00 5.90 7.64 -1.24 -3.83 113.62 129.17 1rja n SER 85 Ca -0.16 -2.46 0.00 0.00 1.01 0.00 0.00 58.87 57.26 1rja n SER 85 Cb 0.53 -0.55 0.00 0.00 -1.01 0.00 0.00 64.21 63.18 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 0.75 0.00 -2.18 -3.43 0.00 -1.26 -1.45 117.00 109.43 1rja n LEU 86 Ca 0.21 0.87 -0.28 0.00 0.00 0.00 0.00 56.01 56.80 1rja n LEU 86 Cb 0.81 -0.37 0.08 0.00 0.00 0.00 0.00 43.42 43.93 1rja n LEU 86 CO 0.21 -0.37 1.36 -0.24 0.00 0.00 0.00 177.39 178.35 1rja n SER 87 N -2.50 6.95 -3.66 1.96 2.88 -1.26 -4.84 113.62 113.15 1rja n SER 87 Ca 0.00 -3.55 -0.06 0.00 -1.33 0.00 0.00 58.87 53.93 1rja n SER 87 Cb 0.00 -0.98 -0.07 0.00 -0.75 0.00 0.00 64.21 62.40 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 -3.17 -1.00 0.44 0.66 2.46 -0.53 -4.87 115.29 109.29 1rja s HIS 88 Ca 0.54 1.88 0.37 0.00 0.47 0.00 0.00 55.06 58.32 1rja s HIS 88 Cb 0.43 0.53 1.43 0.00 -0.13 0.00 0.00 32.58 34.84 1rja s HIS 88 CO 0.00 -0.52 1.38 0.41 -2.47 0.00 0.00 174.74 173.53 1rja n GLY 89 N 4.93 -0.81 0.13 1.59 0.00 -1.26 -4.60 105.19 105.16 1rja n GLY 89 Ca -0.15 0.64 -0.00 0.00 0.00 0.00 0.00 46.02 46.50 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 -4.05 0.00 -4.45 0.99 7.94 -1.26 -4.73 117.00 111.43 1rja n LEU 90 Ca 0.38 -0.10 -0.40 0.00 -1.11 0.00 0.00 56.01 54.77 1rja n LEU 90 Cb 1.60 0.11 -0.11 0.00 0.53 0.00 0.00 43.42 45.55 1rja n LEU 90 CO 0.29 -0.03 -0.16 -0.13 -1.11 0.00 0.00 177.39 176.25 1rja s ARG 91 N -2.02 3.22 -0.73 1.96 0.52 -1.26 -4.56 118.95 116.08 1rja s ARG 91 Ca 0.01 -0.82 -0.33 0.00 -0.52 0.00 0.00 55.73 54.07 1rja s ARG 91 Cb -0.00 -3.72 -0.17 0.00 0.52 0.00 0.00 34.95 31.58 1rja s ARG 91 CO 0.01 -0.53 2.49 1.28 0.02 0.00 0.00 175.30 178.57 1rja n LEU 92 N 5.04 1.00 0.00 2.53 7.99 -1.23 -4.58 117.00 127.75 1rja n LEU 92 Ca -0.13 0.16 0.00 0.00 -0.01 0.00 0.00 56.01 56.03 1rja n LEU 92 Cb 0.48 -1.09 0.00 0.00 -0.11 0.00 0.00 43.42 42.70 1rja n LEU 92 CO 0.36 -0.89 0.00 0.00 -1.51 0.00 0.00 177.39 175.35 1rja n ALA 93 N 10.97 0.00 -2.45 -1.18 0.00 -1.13 -4.28 120.51 122.44 1rja n ALA 93 Ca 0.55 -0.01 -0.23 0.00 0.00 0.00 0.00 53.44 53.75 1rja n ALA 93 Cb 0.14 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.53 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 -4.57 3.60 0.62 0.00 0.00 -1.26 -4.64 121.76 115.51 1rja s ALA 94 Ca 0.00 -1.95 -0.16 0.00 0.00 0.00 0.00 51.96 49.86 1rja s ALA 94 Cb 0.00 -0.63 -0.02 0.00 0.00 0.00 0.00 23.12 22.47 1rja s ALA 94 CO 0.00 -0.08 1.09 -1.25 0.00 0.00 0.00 175.76 175.52 1rja s PRO 95 N -3.90 3.05 0.14 0.00 0.04 -0.79 -2.27 135.00 131.27 1rja s PRO 95 Ca 0.40 1.34 -0.31 0.00 0.04 0.00 0.00 61.00 62.47 1rja s PRO 95 Cb -0.00 -1.99 -0.10 0.00 0.04 0.00 0.00 34.50 32.45 1rja s PRO 95 CO 0.23 -1.04 1.69 0.00 0.04 0.00 0.00 177.00 177.91 1rja s ARG 97 N 1.86 2.49 0.00 0.00 0.52 -1.26 -4.95 118.95 117.61 1rja s ARG 97 Ca 0.75 -0.95 0.00 0.00 -0.52 0.00 0.00 55.73 55.01 1rja s ARG 97 Cb -0.45 -2.47 0.00 0.00 0.52 0.00 0.00 34.95 32.55 1rja s ARG 97 CO 0.33 0.50 0.00 1.63 0.02 0.00 0.00 175.30 177.78 1rja n LYS 98 N 0.26 0.00 -2.49 3.54 5.02 -1.26 -4.10 118.16 119.13 1rja n LYS 98 Ca -0.10 0.00 -0.12 0.00 -2.02 0.00 0.00 58.31 56.07 1rja n LYS 98 Cb 0.53 0.00 0.03 0.00 -0.02 0.00 0.00 35.03 35.58 1rja n LYS 98 CO 0.00 0.00 0.00 -2.39 -0.52 0.00 0.00 177.40 174.49 1rja n HIS 99 N -1.87 1.97 -0.55 2.13 1.44 -1.26 -4.72 115.22 112.37 1rja n HIS 99 Ca 0.00 -2.31 0.00 0.00 -2.01 0.00 0.00 57.72 53.40 1rja n HIS 99 Cb 0.00 -0.27 0.00 0.00 0.12 0.00 0.00 29.99 29.84 1rja n HIS 99 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92