#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 0.78 -0.09 1.43 2.02 -1.26 -5.00 118.70 116.57 1rja s GLU 2 Ca 0.00 -0.45 -0.13 0.00 0.02 0.00 0.00 54.97 54.41 1rja s GLU 2 Cb 0.00 0.25 -0.28 0.00 0.10 0.00 0.00 34.13 34.20 1rja s GLU 2 CO 0.00 -0.36 0.56 -1.00 0.02 0.00 0.00 175.26 174.48 1rja h PRO 3 N 2.00 0.30 -1.34 0.39 0.13 -1.86 -1.94 132.00 129.68 1rja h PRO 3 Ca -0.27 -0.51 0.00 0.00 -0.87 0.00 0.00 66.00 64.35 1rja h PRO 3 Cb 1.21 0.19 0.00 0.00 0.13 0.00 0.00 31.00 32.53 1rja h PRO 3 CO 0.29 1.24 0.00 1.87 -0.23 0.00 0.00 178.00 181.18 1rja n TRP 4 N -3.75 0.00 -1.71 1.56 -0.00 -1.26 -3.17 117.44 109.10 1rja n TRP 4 Ca -0.26 0.00 -0.42 0.00 -0.00 0.00 0.00 57.50 56.82 1rja n TRP 4 Cb 0.98 -0.67 -0.03 0.00 -0.00 0.00 0.00 31.31 31.59 1rja n TRP 4 CO 0.00 0.00 0.00 -0.06 -0.00 0.00 0.00 177.69 177.63 1rja s PHE 5 N -0.18 1.36 -0.33 5.87 0.08 -1.26 -3.04 117.98 120.48 1rja s PHE 5 Ca 0.00 -0.23 -0.01 0.00 0.12 0.00 0.00 56.93 56.81 1rja s PHE 5 Cb 0.00 -4.16 0.11 0.00 -0.57 0.00 0.00 43.02 38.40 1rja s PHE 5 CO 0.00 -5.12 0.14 0.12 -0.10 0.00 0.00 175.22 170.25 1rja s PHE 6 N 4.96 1.40 -0.55 0.36 2.19 0.42 -4.92 117.98 121.84 1rja s PHE 6 Ca 0.88 -1.68 0.03 0.00 0.33 0.00 0.00 56.93 56.49 1rja s PHE 6 Cb -0.40 -1.51 0.24 0.00 -1.31 0.00 0.00 43.02 40.04 1rja s PHE 6 CO 0.39 -0.85 1.03 0.41 1.83 0.00 0.00 175.22 178.03 1rja n GLY 7 N 4.63 2.24 0.00 13.12 0.00 -1.26 -3.48 105.19 120.44 1rja n GLY 7 Ca 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.34 5.41 0.62 0.00 -4.36 -1.23 -5.10 121.20 116.21 1rja s ILE 9 Ca 0.00 0.19 -0.04 0.00 -0.26 0.00 0.00 60.65 60.54 1rja s ILE 9 Cb 0.00 -3.45 0.04 0.00 1.25 0.00 0.00 42.46 40.30 1rja s ILE 9 CO 0.00 0.48 0.90 -0.44 0.24 0.00 0.00 174.94 176.12 1rja s SER 10 N 0.09 5.14 0.62 4.36 0.01 -1.26 -4.73 113.70 117.93 1rja s SER 10 Ca 0.09 0.34 0.41 0.00 1.31 0.00 0.00 55.95 58.10 1rja s SER 10 Cb -0.11 -1.15 2.18 0.00 0.21 0.00 0.00 66.02 67.15 1rja s SER 10 CO -0.01 -1.32 2.25 -0.09 0.41 0.00 0.00 173.24 174.49 1rja h ARG 11 N -0.26 0.00 -0.11 12.44 2.43 -1.97 -1.95 114.38 124.97 1rja h ARG 11 Ca -0.44 0.00 -0.13 0.00 -0.81 0.00 0.00 59.98 58.60 1rja h ARG 11 Cb 1.30 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 30.85 1rja h ARG 11 CO 0.58 0.00 -0.44 0.77 -1.51 0.00 0.00 179.97 179.37 1rja h SER 12 N 0.00 0.57 -0.05 -3.80 0.02 -2.00 -2.87 113.55 105.43 1rja h SER 12 Ca 0.00 -0.63 -0.03 0.00 -0.84 0.00 0.00 61.79 60.29 1rja h SER 12 Cb 0.06 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 62.43 1rja h SER 12 CO 0.00 1.10 -0.11 -0.33 -1.14 0.00 0.00 176.83 176.36 1rja h GLU 13 N 0.08 0.16 -0.65 3.45 4.39 -1.75 -3.05 114.58 117.21 1rja h GLU 13 Ca -0.02 -0.10 0.13 0.00 0.34 0.00 0.00 59.36 59.70 1rja h GLU 13 Cb 1.08 0.01 -0.04 0.00 -0.10 0.00 0.00 28.75 29.70 1rja h GLU 13 CO 0.09 0.70 0.44 0.00 -1.16 0.00 0.00 179.01 179.08 1rja h ALA 14 N 0.46 2.15 -0.12 3.43 0.00 -1.53 1.85 119.26 125.50 1rja h ALA 14 Ca 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 1rja h ALA 14 Cb 0.70 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.43 1rja h ALA 14 CO 0.02 -0.32 -0.01 0.28 0.00 0.00 0.00 179.25 179.23 1rja h VAL 15 N 0.33 1.27 0.00 0.00 2.07 -1.48 0.96 116.25 119.39 1rja h VAL 15 Ca 0.31 -0.87 0.00 0.00 0.82 0.00 0.00 66.70 66.96 1rja h VAL 15 Cb 0.76 1.60 0.00 0.00 -1.52 0.00 0.00 31.29 32.13 1rja h VAL 15 CO -0.08 0.25 -0.31 0.03 0.02 0.00 0.00 177.57 177.48 1rja h ARG 16 N -0.06 0.00 0.00 1.57 -0.00 -1.16 -2.95 114.38 111.78 1rja h ARG 16 Ca 0.03 0.00 -0.00 0.00 -0.50 0.00 0.00 59.98 59.51 1rja h ARG 16 Cb 0.39 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.36 1rja h ARG 16 CO 0.01 0.00 -0.00 -0.09 0.00 0.00 0.00 179.97 179.89 1rja h ARG 17 N 0.00 -0.00 -0.62 0.04 2.43 0.30 -2.13 114.38 114.39 1rja h ARG 17 Ca 0.00 0.00 -0.05 0.00 -0.81 0.00 0.00 59.98 59.12 1rja h ARG 17 Cb 0.81 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 30.33 1rja h ARG 17 CO 0.00 0.88 0.17 -0.07 -1.51 0.00 0.00 179.97 179.44 1rja h LEU 18 N -0.98 0.90 -0.98 3.80 -0.00 -0.93 -2.34 115.31 114.78 1rja h LEU 18 Ca -0.00 -0.17 -0.03 0.00 -0.00 0.00 0.00 57.88 57.68 1rja h LEU 18 Cb 0.89 -0.24 -0.00 0.00 -0.00 0.00 0.00 40.66 41.31 1rja h LEU 18 CO 0.00 0.86 -0.15 -0.61 -0.00 0.00 0.00 178.44 178.54 1rja h GLN 19 N 0.93 0.00 -6.28 1.13 -0.00 -1.63 -3.41 115.11 105.85 1rja h GLN 19 Ca 0.20 0.00 -0.49 0.00 -0.00 0.00 0.00 58.65 58.36 1rja h GLN 19 Cb 0.30 0.00 0.24 0.00 0.00 0.00 0.00 27.48 28.03 1rja h GLN 19 CO -0.00 0.15 -1.89 0.00 0.00 0.00 0.00 178.83 177.09 1rja n ALA 20 N -2.17 -4.97 0.83 3.38 0.00 -0.80 -4.81 120.51 111.98 1rja n ALA 20 Ca 0.01 -1.17 0.03 0.00 0.00 0.00 0.00 53.44 52.31 1rja n ALA 20 Cb 0.43 -1.17 0.13 0.00 0.00 0.00 0.00 19.45 18.84 1rja n ALA 20 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1rja n GLU 21 N 0.71 1.91 0.00 0.00 0.28 -1.26 -3.27 120.64 119.02 1rja n GLU 21 Ca -0.00 -1.00 0.11 0.00 -0.16 0.00 0.00 57.16 56.11 1rja n GLU 21 Cb 0.66 -1.43 0.04 0.00 1.43 0.00 0.00 31.44 32.14 1rja n GLU 21 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1rja n GLY 22 N 0.63 -0.72 3.33 -1.84 0.00 -1.26 -4.87 105.19 100.45 1rja n GLY 22 Ca 0.09 -0.54 -0.34 0.00 0.00 0.00 0.00 46.02 45.23 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 -2.80 4.16 -0.89 1.61 0.01 -1.20 -4.65 114.94 111.18 1rja s ASN 23 Ca 0.13 -0.37 0.00 0.00 -0.71 0.00 0.00 52.86 51.92 1rja s ASN 23 Cb 0.17 -1.68 0.30 0.00 0.41 0.00 0.00 41.25 40.45 1rja s ASN 23 CO 0.71 0.06 1.32 0.00 -1.51 0.00 0.00 177.10 177.69 1rja n ALA 24 N 4.26 5.09 -1.62 0.60 0.00 -1.26 -4.93 120.51 122.65 1rja n ALA 24 Ca -0.18 -4.74 0.00 0.00 0.00 0.00 0.00 53.44 48.52 1rja n ALA 24 Cb 0.52 -1.73 0.00 0.00 0.00 0.00 0.00 19.45 18.24 1rja n ALA 24 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1rja n THR 25 N 0.61 -4.54 0.00 0.00 -2.24 -1.25 -4.67 114.28 102.19 1rja n THR 25 Ca 0.33 2.09 0.00 0.00 -2.27 0.00 0.00 64.05 64.20 1rja n THR 25 Cb 0.34 -2.85 0.00 0.00 -2.10 0.00 0.00 70.33 65.72 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 -0.76 3.11 3.66 3.38 0.00 -1.19 -4.63 105.19 108.76 1rja n GLY 26 Ca 0.00 0.00 -0.54 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 -0.69 -0.39 -2.34 4.61 0.00 -1.24 -3.10 120.51 117.38 1rja n ALA 27 Ca 0.00 0.43 -0.17 0.00 0.00 0.00 0.00 53.44 53.70 1rja n ALA 27 Cb 0.00 -2.19 -0.10 0.00 0.00 0.00 0.00 19.45 17.16 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 2.27 1.58 -0.11 0.00 -0.71 -0.72 -1.64 117.98 118.65 1rja s PHE 28 Ca 0.92 -1.05 -0.22 0.00 -1.04 0.00 0.00 56.93 55.54 1rja s PHE 28 Cb -0.99 -0.94 0.05 0.00 -1.21 0.00 0.00 43.02 39.93 1rja s PHE 28 CO 0.56 -0.18 0.53 -0.48 -1.34 0.00 0.00 175.22 174.32 1rja s LEU 29 N -3.33 -0.03 -0.28 -1.99 0.05 -0.93 -1.09 118.68 111.08 1rja s LEU 29 Ca 0.33 0.75 -0.01 0.00 0.05 0.00 0.00 54.13 55.25 1rja s LEU 29 Cb 0.07 1.93 0.04 0.00 -2.05 0.00 0.00 46.19 46.18 1rja s LEU 29 CO 0.11 -0.37 -0.03 -0.63 -0.55 0.00 0.00 176.35 174.88 1rja s ILE 30 N -0.53 2.87 0.52 1.48 -1.09 -1.17 -2.62 121.20 120.65 1rja s ILE 30 Ca -0.06 -1.32 0.03 0.00 -2.23 0.00 0.00 60.65 57.06 1rja s ILE 30 Cb -0.03 -2.61 0.00 0.00 -1.58 0.00 0.00 42.46 38.25 1rja s ILE 30 CO 0.04 -0.02 0.16 0.00 -1.23 0.00 0.00 174.94 173.89 1rja s ARG 31 N 1.25 2.22 0.65 2.79 1.70 -0.50 0.16 118.95 127.22 1rja s ARG 31 Ca -0.04 -2.23 -0.07 0.00 -0.47 0.00 0.00 55.73 52.92 1rja s ARG 31 Cb -0.19 -1.76 0.03 0.00 -0.57 0.00 0.00 34.95 32.45 1rja s ARG 31 CO -0.02 -0.44 0.98 0.14 -1.08 0.00 0.00 175.30 174.88 1rja s VAL 32 N -2.82 3.14 -1.01 4.99 -7.23 -1.24 -0.37 120.40 115.85 1rja s VAL 32 Ca 0.18 -0.01 -0.27 0.00 -1.81 0.00 0.00 61.98 60.08 1rja s VAL 32 Cb 0.00 -3.30 -0.21 0.00 0.56 0.00 0.00 36.38 33.43 1rja s VAL 32 CO 0.11 -0.33 2.20 -0.94 -0.31 0.00 0.00 175.10 175.83 1rja s SER 33 N -4.39 3.45 0.46 4.85 1.04 -0.45 -4.01 113.70 114.65 1rja s SER 33 Ca 0.57 -0.68 0.31 0.00 0.48 0.00 0.00 55.95 56.63 1rja s SER 33 Cb -0.11 -2.59 1.53 0.00 0.10 0.00 0.00 66.02 64.96 1rja s SER 33 CO 0.46 -4.64 1.95 -0.33 0.98 0.00 0.00 173.24 171.66 1rja h GLU 34 N 11.98 0.00 0.00 4.02 4.39 -1.90 -3.37 114.58 129.70 1rja h GLU 34 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1rja h GLU 34 Cb 1.00 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.65 1rja h GLU 34 CO 1.00 0.00 0.00 1.63 -1.16 0.00 0.00 179.01 180.48 1rja n LYS 35 N -2.67 0.00 -0.16 2.33 4.01 -1.26 -5.00 118.16 115.41 1rja n LYS 35 Ca -0.01 0.00 -0.08 0.00 -0.51 0.00 0.00 58.31 57.71 1rja n LYS 35 Cb 0.15 -0.22 0.08 0.00 -0.51 0.00 0.00 35.03 34.53 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 -3.31 -1.38 -5.07 1.97 -0.04 -1.26 -5.02 135.00 120.90 1rja n PRO 36 Ca 0.00 -0.39 -0.30 0.00 -0.04 0.00 0.00 63.50 62.77 1rja n PRO 36 Cb 0.00 -0.65 -0.17 0.00 -0.04 0.00 0.00 33.50 32.65 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 -1.94 2.72 -1.18 3.54 0.15 -1.26 -4.78 113.70 110.94 1rja s SER 37 Ca 0.18 -0.47 -0.27 0.00 0.70 0.00 0.00 55.95 56.09 1rja s SER 37 Cb -0.03 -1.00 0.02 0.00 -1.71 0.00 0.00 66.02 63.29 1rja s SER 37 CO 0.15 0.17 0.73 0.00 1.20 0.00 0.00 173.24 175.49 1rja n ALA 38 N 3.32 -2.57 -3.00 5.45 0.00 -1.26 -4.94 120.51 117.51 1rja n ALA 38 Ca -0.19 -0.41 0.00 0.00 0.00 0.00 0.00 53.44 52.84 1rja n ALA 38 Cb 0.52 -3.38 0.00 0.00 0.00 0.00 0.00 19.45 16.59 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 -2.43 0.00 -3.95 0.00 8.00 -1.26 -4.47 116.55 112.44 1rja n ASP 39 Ca -0.10 -0.66 -0.10 0.00 0.71 0.00 0.00 54.79 54.63 1rja n ASP 39 Cb 0.58 0.00 -0.12 0.00 -0.02 0.00 0.00 41.12 41.56 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 -5.68 0.18 -0.08 1.24 1.51 -0.62 -1.34 117.35 112.56 1rja s TYR 40 Ca 0.00 -0.36 0.05 0.00 -1.01 0.00 0.00 57.07 55.74 1rja s TYR 40 Cb 0.00 -0.13 -0.01 0.00 -0.11 0.00 0.00 41.96 41.71 1rja s TYR 40 CO 0.00 -0.14 -0.22 0.14 -1.11 0.00 0.00 175.55 174.22 1rja s VAL 41 N -1.04 2.26 0.04 0.71 -7.23 0.50 0.25 120.40 115.89 1rja s VAL 41 Ca -0.11 -0.98 0.03 0.00 -1.81 0.00 0.00 61.98 59.11 1rja s VAL 41 Cb -0.07 -1.86 -0.04 0.00 0.56 0.00 0.00 36.38 34.98 1rja s VAL 41 CO -0.01 0.56 0.01 -0.22 -0.31 0.00 0.00 175.10 175.13 1rja s LEU 42 N -0.01 3.51 -0.05 1.32 2.96 0.28 -1.41 118.68 125.29 1rja s LEU 42 Ca -0.07 -0.07 -0.03 0.00 -0.22 0.00 0.00 54.13 53.74 1rja s LEU 42 Cb -0.15 -2.11 0.02 0.00 0.50 0.00 0.00 46.19 44.45 1rja s LEU 42 CO 0.05 0.24 0.11 -0.94 -1.32 0.00 0.00 176.35 174.49 1rja s SER 43 N -1.87 -0.10 -0.03 3.68 1.04 -1.08 0.26 113.70 115.61 1rja s SER 43 Ca 0.22 0.22 0.03 0.00 0.48 0.00 0.00 55.95 56.90 1rja s SER 43 Cb -0.12 0.18 0.00 0.00 0.10 0.00 0.00 66.02 66.19 1rja s SER 43 CO 0.14 -0.07 -0.10 0.54 0.98 0.00 0.00 173.24 174.73 1rja s VAL 44 N 0.44 0.83 -0.09 5.02 0.11 0.48 -2.18 120.40 125.01 1rja s VAL 44 Ca -0.03 -0.39 0.26 0.00 -2.93 0.00 0.00 61.98 58.89 1rja s VAL 44 Cb -0.05 -0.73 0.27 0.00 -1.53 0.00 0.00 36.38 34.34 1rja s VAL 44 CO -0.02 0.26 1.80 -0.09 -3.33 0.00 0.00 175.10 173.71 1rja h ARG 45 N 6.33 0.00 0.00 1.54 2.43 -1.51 0.11 114.38 123.28 1rja h ARG 45 Ca -0.33 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.84 1rja h ARG 45 Cb 1.17 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.72 1rja h ARG 45 CO 0.49 0.00 0.00 -3.47 -1.51 0.00 0.00 179.97 175.48 1rja n ASP 46 N -2.42 -1.13 0.00 -3.80 2.03 -1.26 -1.74 116.55 108.24 1rja n ASP 46 Ca -0.01 0.00 0.11 0.00 0.52 0.00 0.00 54.79 55.41 1rja n ASP 46 Cb 0.08 0.00 0.61 0.00 -0.72 0.00 0.00 41.12 41.10 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 0.18 0.00 5.18 5.66 -1.26 -3.20 114.28 120.84 1rja n THR 47 Ca 0.00 0.04 0.00 0.00 -3.05 0.00 0.00 64.05 61.04 1rja n THR 47 Cb 0.00 -0.68 0.00 0.00 -1.55 0.00 0.00 70.33 68.10 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 -1.16 0.00 -1.44 1.09 6.02 -0.71 -4.94 117.38 116.23 1rja n GLN 48 Ca 0.13 0.00 0.18 0.00 -0.01 0.00 0.00 57.00 57.30 1rja n GLN 48 Cb 0.13 0.00 -0.09 0.00 1.02 0.00 0.00 30.24 31.30 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 -0.35 -3.80 -2.38 -1.58 0.00 -1.23 -4.81 120.51 106.36 1rja n ALA 49 Ca 0.00 0.92 -0.39 0.00 0.00 0.00 0.00 53.44 53.97 1rja n ALA 49 Cb 0.00 -1.57 -0.06 0.00 0.00 0.00 0.00 19.45 17.82 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 -4.22 4.79 -0.26 0.00 1.01 -1.26 -4.03 120.40 116.44 1rja s VAL 50 Ca 0.00 1.36 0.02 0.00 0.00 0.00 0.00 61.98 63.36 1rja s VAL 50 Cb 0.00 -3.98 0.06 0.00 0.00 0.00 0.00 36.38 32.46 1rja s VAL 50 CO 0.00 0.44 -0.07 -0.13 0.00 0.00 0.00 175.10 175.34 1rja s ARG 51 N -0.41 1.91 0.50 2.72 0.52 0.37 -4.96 118.95 119.59 1rja s ARG 51 Ca 0.33 -1.27 -0.01 0.00 -0.52 0.00 0.00 55.73 54.26 1rja s ARG 51 Cb -0.19 -2.79 0.00 0.00 0.52 0.00 0.00 34.95 32.49 1rja s ARG 51 CO 0.20 -0.63 0.74 -1.01 0.02 0.00 0.00 175.30 174.62 1rja s HIS 52 N 1.20 3.22 -0.21 -0.53 3.76 -1.26 -0.39 115.29 121.08 1rja s HIS 52 Ca -0.05 0.34 -0.16 0.00 -0.15 0.00 0.00 55.06 55.04 1rja s HIS 52 Cb -0.19 -2.46 0.06 0.00 1.11 0.00 0.00 32.58 31.10 1rja s HIS 52 CO -0.06 -0.52 0.54 0.71 -0.85 0.00 0.00 174.74 174.57 1rja s TYR 53 N -2.69 -0.69 -0.39 1.40 2.02 0.72 -4.90 117.35 112.81 1rja s TYR 53 Ca 0.50 1.55 -0.25 0.00 -0.37 0.00 0.00 57.07 58.50 1rja s TYR 53 Cb -0.10 0.30 0.02 0.00 -0.40 0.00 0.00 41.96 41.78 1rja s TYR 53 CO 0.40 -0.35 0.91 0.21 -1.57 0.00 0.00 175.55 175.16 1rja s LYS 54 N 0.81 3.75 -0.65 -0.62 2.36 -1.26 0.10 119.74 124.24 1rja s LYS 54 Ca -0.04 0.45 -0.21 0.00 -2.55 0.00 0.00 55.97 53.62 1rja s LYS 54 Cb -0.05 -3.84 0.09 0.00 -1.05 0.00 0.00 37.83 32.98 1rja s LYS 54 CO -0.06 -1.01 0.87 0.42 1.55 0.00 0.00 175.35 177.11 1rja s ILE 55 N 3.52 4.54 -0.10 5.43 1.01 0.69 -4.08 121.20 132.22 1rja s ILE 55 Ca 0.37 -0.67 -0.26 0.00 0.00 0.00 0.00 60.65 60.09 1rja s ILE 55 Cb -0.12 -4.61 -0.03 0.00 0.01 0.00 0.00 42.46 37.72 1rja s ILE 55 CO 0.21 -1.33 0.81 0.86 0.00 0.00 0.00 174.94 175.49 1rja s TRP 56 N 3.45 3.52 -0.04 3.97 -0.11 -1.14 -1.59 118.94 127.01 1rja s TRP 56 Ca 0.18 1.34 -0.25 0.00 1.22 0.00 0.00 56.10 58.60 1rja s TRP 56 Cb -0.19 -2.96 -0.04 0.00 -1.50 0.00 0.00 33.47 28.78 1rja s TRP 56 CO 0.08 -0.08 0.76 0.50 -4.62 0.00 0.00 176.95 173.59 1rja s ARG 57 N 1.43 4.47 0.00 5.86 3.52 -1.26 -0.82 118.95 132.16 1rja s ARG 57 Ca 0.41 1.00 0.00 0.00 -0.13 0.00 0.00 55.73 57.01 1rja s ARG 57 Cb -0.18 -3.44 0.00 0.00 -1.56 0.00 0.00 34.95 29.78 1rja s ARG 57 CO 0.18 0.08 0.00 0.54 -0.81 0.00 0.00 175.30 175.29 1rja n ARG 58 N 3.64 0.00 -1.09 5.12 1.74 0.35 -4.66 116.66 121.75 1rja n ARG 58 Ca -0.00 0.00 0.01 0.00 -0.77 0.00 0.00 57.85 57.09 1rja n ARG 58 Cb 0.51 -0.38 0.14 0.00 -1.02 0.00 0.00 32.46 31.70 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 -3.00 3.52 -0.57 7.54 0.00 -1.26 -4.91 120.51 121.82 1rja n ALA 59 Ca 0.00 -3.14 0.00 0.00 0.00 0.00 0.00 53.44 50.30 1rja n ALA 59 Cb 0.00 -0.45 0.00 0.00 0.00 0.00 0.00 19.45 19.00 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 1.27 1.87 0.00 0.00 -1.26 -4.96 105.19 101.43 1rja n GLY 60 Ca 0.19 -0.32 -0.01 0.00 0.00 0.00 0.00 46.02 45.89 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 -1.37 0.05 3.54 -0.02 0.00 -1.26 -5.14 105.19 101.00 1rja n GLY 61 Ca 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 46.02 45.99 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 0.04 0.02 0.06 1.61 6.06 0.22 -4.19 118.95 122.78 1rja s ARG 62 Ca 0.03 0.04 0.05 0.00 -2.50 0.00 0.00 55.73 53.35 1rja s ARG 62 Cb 0.15 0.01 -0.04 0.00 0.06 0.00 0.00 34.95 35.13 1rja s ARG 62 CO -0.04 -0.00 -0.06 -0.51 -2.50 0.00 0.00 175.30 172.18 1rja s LEU 63 N 1.24 3.22 -0.29 -0.88 2.01 0.44 0.13 118.68 124.54 1rja s LEU 63 Ca -0.06 -0.23 0.03 0.00 0.01 0.00 0.00 54.13 53.88 1rja s LEU 63 Cb -0.02 -1.94 0.18 0.00 0.01 0.00 0.00 46.19 44.42 1rja s LEU 63 CO -0.11 0.22 0.48 -1.38 1.01 0.00 0.00 176.35 176.57 1rja s HIS 64 N -1.16 -1.35 0.51 0.29 -3.43 0.00 0.14 115.29 110.30 1rja s HIS 64 Ca 0.21 0.65 0.24 0.00 -0.80 0.00 0.00 55.06 55.36 1rja s HIS 64 Cb -0.11 0.04 1.34 0.00 -1.43 0.00 0.00 32.58 32.42 1rja s HIS 64 CO 0.13 -1.02 1.97 -0.07 -2.00 0.00 0.00 174.74 173.74 1rja h LEU 65 N 8.10 0.08 -8.91 5.38 4.07 -1.71 -3.01 115.31 119.31 1rja h LEU 65 Ca -0.06 0.00 -0.45 0.00 0.08 0.00 0.00 57.88 57.45 1rja h LEU 65 Cb 1.15 -0.01 -0.13 0.00 1.08 0.00 0.00 40.66 42.74 1rja h LEU 65 CO 0.22 0.04 -0.51 0.20 -1.08 0.00 0.00 178.44 177.32 1rja s ASN 66 N -6.09 1.60 -0.01 -0.43 -0.87 -1.26 -4.62 114.94 103.25 1rja s ASN 66 Ca -0.06 -1.72 0.00 0.00 -1.57 0.00 0.00 52.86 49.52 1rja s ASN 66 Cb 0.20 0.54 0.02 0.00 -0.02 0.00 0.00 41.25 41.99 1rja s ASN 66 CO 0.74 -1.03 0.83 -0.62 -2.57 0.00 0.00 177.10 174.46 1rja n GLU 67 N -0.61 1.07 0.00 -0.60 -0.58 -1.26 -3.13 120.64 115.53 1rja n GLU 67 Ca 0.06 -0.09 0.00 0.00 -0.42 0.00 0.00 57.16 56.71 1rja n GLU 67 Cb 0.63 -1.23 0.00 0.00 -0.57 0.00 0.00 31.44 30.27 1rja n GLU 67 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1rja n ALA 68 N 0.28 0.75 -3.16 0.62 0.00 -1.26 -4.96 120.51 112.79 1rja n ALA 68 Ca 0.01 -0.25 -0.21 0.00 0.00 0.00 0.00 53.44 52.99 1rja n ALA 68 Cb 0.43 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.84 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 0.52 -3.02 0.00 0.24 -1.18 -4.99 118.33 109.90 1rja n VAL 69 Ca 0.00 -4.72 -0.39 0.00 -2.04 0.00 0.00 64.34 57.19 1rja n VAL 69 Cb 0.44 -0.91 -0.06 0.00 -1.47 0.00 0.00 33.84 31.84 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 -2.41 7.27 -0.24 -1.34 1.04 -1.25 -3.86 113.70 112.92 1rja s SER 70 Ca 0.41 1.51 -0.09 0.00 0.48 0.00 0.00 55.95 58.26 1rja s SER 70 Cb 0.29 -2.47 0.10 0.00 0.10 0.00 0.00 66.02 64.05 1rja s SER 70 CO -0.09 0.13 0.52 0.12 0.98 0.00 0.00 173.24 174.89 1rja s PHE 71 N -0.65 -0.99 0.05 5.02 2.19 0.38 -4.91 117.98 119.06 1rja s PHE 71 Ca 0.36 1.83 0.02 0.00 0.33 0.00 0.00 56.93 59.47 1rja s PHE 71 Cb -0.21 0.50 0.15 0.00 -1.31 0.00 0.00 43.02 42.14 1rja s PHE 71 CO 0.24 -0.54 0.20 1.47 1.83 0.00 0.00 175.22 178.42 1rja n LEU 72 N 5.27 0.02 0.00 6.12 -0.00 -1.26 0.16 117.00 127.32 1rja n LEU 72 Ca -0.11 0.22 -0.15 0.00 -0.00 0.00 0.00 56.01 55.96 1rja n LEU 72 Cb 0.50 -0.10 -0.04 0.00 -0.00 0.00 0.00 43.42 43.79 1rja n LEU 72 CO -0.01 -0.23 0.15 -0.24 -0.00 0.00 0.00 177.39 177.05 1rja n SER 73 N -3.50 -1.32 0.09 1.45 2.88 -1.26 -0.61 113.62 111.34 1rja n SER 73 Ca 0.04 -2.94 -0.11 0.00 -1.33 0.00 0.00 58.87 54.53 1rja n SER 73 Cb 0.14 2.50 -0.07 0.00 -0.75 0.00 0.00 64.21 66.03 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 -0.26 -0.98 2.46 3.38 -1.95 0.42 115.31 118.38 1rja h LEU 74 Ca -0.27 -0.27 0.31 0.00 0.09 0.00 0.00 57.88 57.75 1rja h LEU 74 Cb 1.20 0.07 -0.15 0.00 0.09 0.00 0.00 40.66 41.87 1rja h LEU 74 CO 0.37 0.24 0.50 1.55 0.09 0.00 0.00 178.44 181.19 1rja h PRO 75 N -0.88 0.27 0.08 1.13 0.13 -1.98 1.42 132.00 132.17 1rja h PRO 75 Ca -0.03 -0.02 -0.26 0.00 -0.87 0.00 0.00 66.00 64.82 1rja h PRO 75 Cb 0.51 -0.06 -0.01 0.00 0.13 0.00 0.00 31.00 31.57 1rja h PRO 75 CO 0.05 0.18 -1.24 0.93 -0.23 0.00 0.00 178.00 177.68 1rja h GLU 76 N 0.27 0.18 0.41 0.86 4.39 -1.92 -3.03 114.58 115.74 1rja h GLU 76 Ca 0.71 -0.31 -0.02 0.00 0.34 0.00 0.00 59.36 60.09 1rja h GLU 76 Cb 1.61 0.11 0.00 0.00 -0.10 0.00 0.00 28.75 30.38 1rja h GLU 76 CO -0.63 1.11 -0.21 1.25 -1.16 0.00 0.00 179.01 179.36 1rja h LEU 77 N 0.05 -0.51 -1.00 1.33 6.46 0.61 -1.79 115.31 120.46 1rja h LEU 77 Ca -0.12 0.02 0.19 0.00 -0.12 0.00 0.00 57.88 57.85 1rja h LEU 77 Cb 1.92 0.14 -0.11 0.00 -0.73 0.00 0.00 40.66 41.89 1rja h LEU 77 CO 0.17 -0.35 0.60 0.58 -0.62 0.00 0.00 178.44 178.82 1rja h VAL 78 N -0.57 0.69 -0.79 1.05 2.07 0.75 0.86 116.25 120.31 1rja h VAL 78 Ca -0.05 -0.25 0.21 0.00 0.82 0.00 0.00 66.70 67.42 1rja h VAL 78 Cb 0.45 -0.12 -0.04 0.00 -1.52 0.00 0.00 31.29 30.06 1rja h VAL 78 CO 0.08 0.14 0.55 0.78 0.02 0.00 0.00 177.57 179.14 1rja h ASN 79 N 0.74 0.14 -0.00 0.57 4.21 -1.20 1.00 115.58 121.04 1rja h ASN 79 Ca 0.58 0.01 -0.13 0.00 1.21 0.00 0.00 56.30 57.97 1rja h ASN 79 Cb 0.91 -0.01 0.01 0.00 -1.12 0.00 0.00 38.32 38.11 1rja h ASN 79 CO -0.39 0.06 -0.50 0.22 -1.29 0.00 0.00 177.43 175.53 1rja h TYR 80 N 0.14 0.51 -0.00 1.19 5.03 0.10 -3.08 116.97 120.85 1rja h TYR 80 Ca 0.39 -0.27 -0.08 0.00 2.58 0.00 0.00 58.73 61.34 1rja h TYR 80 Cb 1.32 -0.06 -0.01 0.00 1.55 0.00 0.00 36.73 39.53 1rja h TYR 80 CO -0.00 1.09 -0.40 0.45 -1.32 0.00 0.00 178.16 177.98 1rja h HIS 81 N -0.22 0.01 0.17 -3.82 3.86 -0.33 -0.86 115.15 113.96 1rja h HIS 81 Ca -0.06 -0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.14 1rja h HIS 81 Cb 1.22 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.69 1rja h HIS 81 CO 0.16 0.41 -0.08 -0.09 0.86 0.00 0.00 177.93 179.18 1rja h ARG 82 N 0.01 -0.22 0.38 2.45 2.43 0.89 -3.14 114.38 117.18 1rja h ARG 82 Ca -0.00 0.01 -0.02 0.00 -0.81 0.00 0.00 59.98 59.16 1rja h ARG 82 Cb 0.71 0.05 0.00 0.00 -0.42 0.00 0.00 29.97 30.31 1rja h ARG 82 CO 0.05 -0.05 -0.18 0.00 -1.51 0.00 0.00 179.97 178.29 1rja h ALA 83 N 0.47 -0.72 -2.92 2.80 0.00 -1.47 -3.37 119.26 114.05 1rja h ALA 83 Ca -0.02 -0.11 -0.63 0.00 0.00 0.00 0.00 54.91 54.15 1rja h ALA 83 Cb 0.27 0.19 -0.09 0.00 0.00 0.00 0.00 17.79 18.17 1rja h ALA 83 CO 0.04 -0.68 -0.42 -0.65 0.00 0.00 0.00 179.25 177.54 1rja s GLN 84 N -3.41 3.88 -0.11 0.00 -0.21 -0.34 -4.94 119.66 114.54 1rja s GLN 84 Ca -0.07 -0.04 0.14 0.00 0.02 0.00 0.00 55.36 55.40 1rja s GLN 84 Cb 0.01 -3.31 0.60 0.00 1.00 0.00 0.00 33.01 31.31 1rja s GLN 84 CO 0.22 0.52 1.47 0.43 -2.12 0.00 0.00 175.29 175.81 1rja n SER 85 N 2.73 4.10 0.00 5.90 7.64 -1.25 -3.80 113.62 128.93 1rja n SER 85 Ca -0.16 -2.42 0.00 0.00 1.01 0.00 0.00 58.87 57.29 1rja n SER 85 Cb 0.53 -0.54 0.00 0.00 -1.01 0.00 0.00 64.21 63.19 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 0.82 0.00 -2.19 -3.43 0.00 -1.26 -1.71 117.00 109.23 1rja n LEU 86 Ca 0.21 0.91 -0.27 0.00 0.00 0.00 0.00 56.01 56.85 1rja n LEU 86 Cb 0.79 -0.41 0.11 0.00 0.00 0.00 0.00 43.42 43.91 1rja n LEU 86 CO 0.21 -0.41 1.33 -0.24 0.00 0.00 0.00 177.39 178.28 1rja n SER 87 N -2.58 5.89 -3.67 1.96 2.88 -1.26 -4.86 113.62 111.98 1rja n SER 87 Ca 0.00 -3.57 -0.08 0.00 -1.33 0.00 0.00 58.87 53.89 1rja n SER 87 Cb 0.00 -0.92 -0.09 0.00 -0.75 0.00 0.00 64.21 62.46 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 -3.26 -0.84 0.25 0.66 2.46 -0.70 -4.82 115.29 109.04 1rja s HIS 88 Ca 0.56 1.69 -0.08 0.00 0.47 0.00 0.00 55.06 57.70 1rja s HIS 88 Cb 0.45 0.44 0.41 0.00 -0.13 0.00 0.00 32.58 33.75 1rja s HIS 88 CO 0.04 -0.45 1.42 0.41 -2.47 0.00 0.00 174.74 173.68 1rja n GLY 89 N 4.50 -1.54 3.38 1.59 0.00 -1.26 -4.57 105.19 107.28 1rja n GLY 89 Ca -0.20 0.97 -0.20 0.00 0.00 0.00 0.00 46.02 46.59 1rja n GLY 89 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1rja s LEU 90 N -10.94 1.78 -0.54 0.99 1.43 -1.26 -4.90 118.68 105.23 1rja s LEU 90 Ca -0.14 -1.60 -0.24 0.00 -1.03 0.00 0.00 54.13 51.12 1rja s LEU 90 Cb 0.24 0.15 0.04 0.00 0.03 0.00 0.00 46.19 46.65 1rja s LEU 90 CO 0.70 -0.91 0.94 -0.13 0.23 0.00 0.00 176.35 177.18 1rja s ARG 91 N -3.75 3.35 -0.59 1.70 0.52 -1.26 -4.71 118.95 114.21 1rja s ARG 91 Ca 0.33 -0.24 -0.37 0.00 -0.52 0.00 0.00 55.73 54.94 1rja s ARG 91 Cb 0.04 -4.04 -0.17 0.00 0.52 0.00 0.00 34.95 31.30 1rja s ARG 91 CO 0.18 -1.46 2.32 1.28 0.02 0.00 0.00 175.30 177.64 1rja n LEU 92 N 7.42 1.13 -0.00 2.53 4.77 -1.19 -4.73 117.00 126.93 1rja n LEU 92 Ca 0.02 0.38 -0.00 0.00 -0.03 0.00 0.00 56.01 56.38 1rja n LEU 92 Cb 0.48 -1.06 -0.00 0.00 -2.33 0.00 0.00 43.42 40.51 1rja n LEU 92 CO 0.64 -0.81 -0.02 0.00 -1.33 0.00 0.00 177.39 175.87 1rja n ALA 93 N 9.57 1.60 -2.57 -1.18 0.00 -1.18 -4.30 120.51 122.46 1rja n ALA 93 Ca 0.53 -0.14 -0.20 0.00 0.00 0.00 0.00 53.44 53.63 1rja n ALA 93 Cb 0.10 0.01 -0.02 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 -2.47 3.97 0.46 0.00 0.00 -1.26 -4.34 121.76 118.12 1rja s ALA 94 Ca -0.01 -1.52 -0.13 0.00 0.00 0.00 0.00 51.96 50.31 1rja s ALA 94 Cb 0.00 -1.42 -0.07 0.00 0.00 0.00 0.00 23.12 21.63 1rja s ALA 94 CO 0.01 0.04 0.86 -1.25 0.00 0.00 0.00 175.76 175.43 1rja s PRO 95 N -4.04 3.83 0.31 0.00 0.05 -0.73 -1.75 135.00 132.67 1rja s PRO 95 Ca 0.41 0.66 -0.28 0.00 0.05 0.00 0.00 61.00 61.84 1rja s PRO 95 Cb -0.08 -2.28 -0.09 0.00 0.05 0.00 0.00 34.50 32.10 1rja s PRO 95 CO 0.28 -0.15 1.07 0.00 0.05 0.00 0.00 177.00 178.25 1rja s ARG 97 N -1.76 0.69 0.20 0.00 0.52 -1.26 -4.94 118.95 112.39 1rja s ARG 97 Ca 0.48 -1.15 0.00 0.00 -0.52 0.00 0.00 55.73 54.55 1rja s ARG 97 Cb -0.28 -0.12 0.00 0.00 0.52 0.00 0.00 34.95 35.07 1rja s ARG 97 CO 0.36 -0.02 0.00 1.17 0.02 0.00 0.00 175.30 176.82 1rja n LYS 98 N 0.40 0.00 -1.20 3.54 4.81 -1.26 -4.70 118.16 119.75 1rja n LYS 98 Ca -0.15 0.00 0.04 0.00 -0.87 0.00 0.00 58.31 57.32 1rja n LYS 98 Cb 0.59 0.00 0.10 0.00 0.02 0.00 0.00 35.03 35.74 1rja n LYS 98 CO 0.00 0.00 0.00 1.58 1.17 0.00 0.00 177.40 180.15 1rja n HIS 99 N -2.98 0.15 -0.59 5.64 -0.00 -1.26 -5.09 115.22 111.09 1rja n HIS 99 Ca 0.00 -1.05 0.00 0.00 0.46 0.00 0.00 57.72 57.13 1rja n HIS 99 Cb 0.00 -0.20 0.00 0.00 -0.12 0.00 0.00 29.99 29.67 1rja n HIS 99 CO 0.00 0.00 0.00 -0.85 0.46 0.00 0.00 176.34 175.95