#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 0.02 0.00 1.43 5.08 -1.91 -3.38 114.58 115.81 1rja h GLU 2 Ca 0.00 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.33 1rja h GLU 2 Cb 0.00 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.26 1rja h GLU 2 CO 0.00 1.01 0.00 -0.35 -1.00 0.00 0.00 179.01 178.67 1rja n PRO 3 N -4.48 3.04 -2.86 2.33 -0.04 -1.26 0.12 135.00 131.84 1rja n PRO 3 Ca -0.21 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.13 1rja n PRO 3 Cb 0.60 0.00 0.02 0.00 -0.04 0.00 0.00 33.50 34.08 1rja n PRO 3 CO 0.00 0.00 0.00 1.87 -0.04 0.00 0.00 175.50 177.33 1rja n TRP 4 N 0.00 -2.69 -1.55 0.54 -0.00 -1.11 -4.33 117.44 108.31 1rja n TRP 4 Ca 0.00 -2.15 -0.45 0.00 -0.00 0.00 0.00 57.50 54.89 1rja n TRP 4 Cb 0.00 1.11 -0.04 0.00 -0.00 0.00 0.00 31.31 32.38 1rja n TRP 4 CO 0.00 0.00 0.00 1.19 -0.00 0.00 0.00 177.69 178.88 1rja n PHE 5 N 1.75 1.85 -4.34 5.87 3.01 -1.26 -2.54 117.46 121.81 1rja n PHE 5 Ca 0.13 -0.00 -0.24 0.00 1.01 0.00 0.00 57.45 58.35 1rja n PHE 5 Cb 0.60 -2.67 -0.08 0.00 -0.01 0.00 0.00 39.48 37.32 1rja n PHE 5 CO 0.00 0.00 0.00 0.12 1.01 0.00 0.00 176.76 177.89 1rja s PHE 6 N 8.01 2.55 -0.11 1.38 5.36 0.55 -4.89 117.98 130.84 1rja s PHE 6 Ca 1.04 -0.36 0.19 0.00 -0.96 0.00 0.00 56.93 56.84 1rja s PHE 6 Cb -0.50 -1.33 0.43 0.00 -0.34 0.00 0.00 43.02 41.29 1rja s PHE 6 CO 0.39 0.55 1.19 0.41 -1.46 0.00 0.00 175.22 176.30 1rja n GLY 7 N -0.89 2.94 0.66 13.12 0.00 -1.26 -3.99 105.19 115.75 1rja n GLY 7 Ca -0.05 -1.14 -0.01 0.00 0.00 0.00 0.00 46.02 44.82 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 0.00 5.38 0.48 0.00 -4.36 -1.26 -5.09 121.20 116.35 1rja s ILE 9 Ca 0.00 0.33 0.04 0.00 -0.26 0.00 0.00 60.65 60.77 1rja s ILE 9 Cb 0.00 -3.51 0.02 0.00 1.25 0.00 0.00 42.46 40.22 1rja s ILE 9 CO -0.00 0.48 0.67 -0.55 0.24 0.00 0.00 174.94 175.78 1rja s SER 10 N -0.02 5.49 0.66 4.36 0.15 -1.26 -4.79 113.70 118.29 1rja s SER 10 Ca 0.13 -0.18 0.43 0.00 0.70 0.00 0.00 55.95 57.03 1rja s SER 10 Cb -0.12 -0.83 2.35 0.00 -1.71 0.00 0.00 66.02 65.71 1rja s SER 10 CO 0.02 -0.93 2.34 -0.09 1.20 0.00 0.00 173.24 175.77 1rja h ARG 11 N 0.36 0.00 0.03 5.44 2.43 -1.99 -0.22 114.38 120.43 1rja h ARG 11 Ca -0.42 0.00 -0.23 0.00 -0.81 0.00 0.00 59.98 58.53 1rja h ARG 11 Cb 1.29 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.83 1rja h ARG 11 CO 0.49 0.00 -1.00 0.66 -1.51 0.00 0.00 179.97 178.62 1rja h SER 12 N 0.00 0.40 0.12 -3.80 4.64 -1.99 -2.82 113.55 110.10 1rja h SER 12 Ca 0.00 -0.35 -0.01 0.00 -0.47 0.00 0.00 61.79 60.96 1rja h SER 12 Cb 0.05 -0.13 0.00 0.00 -0.31 0.00 0.00 62.40 62.01 1rja h SER 12 CO -0.00 1.18 -0.06 -0.33 -0.87 0.00 0.00 176.83 176.76 1rja h GLU 13 N 0.15 -0.15 -0.84 4.77 4.39 -1.43 -3.07 114.58 118.40 1rja h GLU 13 Ca -0.08 0.01 0.21 0.00 0.34 0.00 0.00 59.36 59.84 1rja h GLU 13 Cb 1.66 0.03 -0.05 0.00 -0.10 0.00 0.00 28.75 30.29 1rja h GLU 13 CO 0.16 -0.10 0.57 0.00 -1.16 0.00 0.00 179.01 178.48 1rja h ALA 14 N -1.06 2.40 0.06 3.43 0.00 -1.55 2.10 119.26 124.65 1rja h ALA 14 Ca -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1rja h ALA 14 Cb 0.12 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1rja h ALA 14 CO 0.03 -0.66 -0.03 0.28 0.00 0.00 0.00 179.25 178.87 1rja h VAL 15 N 0.25 1.08 0.00 0.00 2.07 -1.60 0.25 116.25 118.30 1rja h VAL 15 Ca 0.42 -0.46 0.00 0.00 0.82 0.00 0.00 66.70 67.48 1rja h VAL 15 Cb 1.26 1.38 0.00 0.00 -1.52 0.00 0.00 31.29 32.41 1rja h VAL 15 CO -0.10 0.12 -0.34 -0.09 0.02 0.00 0.00 177.57 177.17 1rja h ARG 16 N -0.29 0.00 0.02 1.57 2.43 -1.02 -3.03 114.38 114.06 1rja h ARG 16 Ca -0.01 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 59.12 1rja h ARG 16 Cb 0.25 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.81 1rja h ARG 16 CO 0.01 0.00 -0.16 -0.09 -1.51 0.00 0.00 179.97 178.22 1rja h ARG 17 N 0.00 0.07 -0.36 0.20 2.43 0.35 -1.86 114.38 115.21 1rja h ARG 17 Ca 0.00 -0.11 -0.03 0.00 -0.81 0.00 0.00 59.98 59.03 1rja h ARG 17 Cb 0.83 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.40 1rja h ARG 17 CO 0.00 1.00 0.09 -0.07 -1.51 0.00 0.00 179.97 179.49 1rja h LEU 18 N -0.81 0.54 -0.51 3.80 -0.00 -0.61 -2.77 115.31 114.96 1rja h LEU 18 Ca -0.03 -0.22 0.00 0.00 -0.00 0.00 0.00 57.88 57.63 1rja h LEU 18 Cb 1.08 -0.14 0.00 0.00 -0.00 0.00 0.00 40.66 41.60 1rja h LEU 18 CO 0.03 0.62 0.00 0.06 -0.00 0.00 0.00 178.44 179.15 1rja h GLN 19 N 0.43 0.00 -6.38 1.13 -0.00 -1.66 -3.41 115.11 105.22 1rja h GLN 19 Ca 0.11 0.00 -0.45 0.00 -0.00 0.00 0.00 58.65 58.31 1rja h GLN 19 Cb 0.29 0.00 0.24 0.00 -0.00 0.00 0.00 27.48 28.01 1rja h GLN 19 CO -0.00 0.00 -1.65 0.00 -0.00 0.00 0.00 178.83 177.18 1rja n ALA 20 N -1.89 -4.53 0.98 0.06 0.00 -0.70 -4.81 120.51 109.62 1rja n ALA 20 Ca 0.03 -1.32 0.03 0.00 0.00 0.00 0.00 53.44 52.19 1rja n ALA 20 Cb 0.35 -1.21 0.11 0.00 0.00 0.00 0.00 19.45 18.71 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 -0.38 1.78 0.00 0.00 0.28 -1.26 -3.21 120.64 117.85 1rja n GLU 21 Ca -0.00 -0.92 0.11 0.00 -0.16 0.00 0.00 57.16 56.19 1rja n GLU 21 Cb 0.65 -1.36 0.05 0.00 1.43 0.00 0.00 31.44 32.22 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 0.68 -0.68 3.30 -1.84 0.00 -1.26 -4.88 105.19 100.51 1rja n GLY 22 Ca 0.08 -0.54 -0.33 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 -2.77 3.81 -0.91 1.61 0.02 -1.20 -4.65 114.94 110.86 1rja s ASN 23 Ca 0.14 -0.42 0.00 0.00 -1.02 0.00 0.00 52.86 51.57 1rja s ASN 23 Cb 0.17 -1.59 0.31 0.00 0.02 0.00 0.00 41.25 40.17 1rja s ASN 23 CO 0.70 0.11 1.40 0.00 0.02 0.00 0.00 177.10 179.33 1rja n ALA 24 N 3.90 5.25 -1.62 0.60 0.00 -1.26 -4.90 120.51 122.47 1rja n ALA 24 Ca -0.19 -4.72 0.00 0.00 0.00 0.00 0.00 53.44 48.54 1rja n ALA 24 Cb 0.52 -1.79 0.00 0.00 0.00 0.00 0.00 19.45 18.18 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 0.48 -4.61 0.00 0.00 -2.24 -1.26 -4.67 114.28 101.99 1rja n THR 25 Ca 0.35 2.13 0.00 0.00 -2.27 0.00 0.00 64.05 64.26 1rja n THR 25 Cb 0.33 -2.98 0.00 0.00 -2.10 0.00 0.00 70.33 65.58 1rja n THR 25 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1rja n GLY 26 N -1.12 2.79 3.47 3.38 0.00 -0.70 -4.38 105.19 108.64 1rja n GLY 26 Ca 0.00 0.00 -0.63 0.00 0.00 0.00 0.00 46.02 45.39 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 -0.17 -0.39 -2.55 4.61 0.00 -1.21 -3.50 120.51 117.30 1rja n ALA 27 Ca 0.00 0.31 -0.26 0.00 0.00 0.00 0.00 53.44 53.49 1rja n ALA 27 Cb 0.00 -2.04 -0.11 0.00 0.00 0.00 0.00 19.45 17.31 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 4.77 2.38 -0.20 0.00 -0.71 0.05 -1.63 117.98 122.65 1rja s PHE 28 Ca 1.13 -0.55 -0.20 0.00 -1.04 0.00 0.00 56.93 56.27 1rja s PHE 28 Cb -1.47 -1.43 0.05 0.00 -1.21 0.00 0.00 43.02 38.97 1rja s PHE 28 CO 0.72 0.53 0.56 -0.48 -1.34 0.00 0.00 175.22 175.20 1rja s LEU 29 N -3.61 -0.13 -0.25 -1.99 -0.00 -0.82 -1.30 118.68 110.57 1rja s LEU 29 Ca 0.33 1.07 -0.06 0.00 -0.00 0.00 0.00 54.13 55.47 1rja s LEU 29 Cb 0.04 1.93 -0.01 0.00 -0.00 0.00 0.00 46.19 48.15 1rja s LEU 29 CO 0.16 -0.22 0.04 -0.63 -0.00 0.00 0.00 176.35 175.70 1rja s ILE 30 N 0.17 3.88 0.00 1.48 -1.09 -1.05 -2.13 121.20 122.46 1rja s ILE 30 Ca -0.01 -0.45 0.00 0.00 -2.23 0.00 0.00 60.65 57.96 1rja s ILE 30 Cb -0.04 -2.86 0.00 0.00 -1.58 0.00 0.00 42.46 37.98 1rja s ILE 30 CO 0.01 0.28 0.00 -2.11 -1.23 0.00 0.00 174.94 171.89 1rja n ARG 31 N 4.86 2.38 -3.74 2.79 1.85 0.04 0.21 116.66 125.05 1rja n ARG 31 Ca -0.16 0.00 -0.31 0.00 -1.00 0.00 0.00 57.85 56.38 1rja n ARG 31 Cb 0.50 0.00 -0.04 0.00 -1.05 0.00 0.00 32.46 31.87 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 -0.41 5.23 -0.66 8.89 -7.23 -1.26 -2.04 120.40 122.93 1rja s VAL 32 Ca 0.00 -0.10 -0.26 0.00 -1.81 0.00 0.00 61.98 59.81 1rja s VAL 32 Cb 0.00 -3.63 -0.08 0.00 0.56 0.00 0.00 36.38 33.23 1rja s VAL 32 CO 0.00 0.06 2.25 -0.94 -0.31 0.00 0.00 175.10 176.16 1rja s SER 33 N -2.49 4.50 0.56 4.85 1.04 -1.14 -4.39 113.70 116.63 1rja s SER 33 Ca 0.39 0.40 0.37 0.00 0.48 0.00 0.00 55.95 57.60 1rja s SER 33 Cb -0.12 -2.53 1.92 0.00 0.10 0.00 0.00 66.02 65.39 1rja s SER 33 CO 0.26 -3.09 2.14 -0.33 0.98 0.00 0.00 173.24 173.20 1rja h GLU 34 N 15.58 0.00 0.00 4.02 4.39 -1.93 -3.35 114.58 133.29 1rja h GLU 34 Ca -0.12 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.58 1rja h GLU 34 Cb 1.13 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.78 1rja h GLU 34 CO 1.13 0.00 0.00 1.63 -1.16 0.00 0.00 179.01 180.61 1rja n LYS 35 N -2.89 0.00 -0.86 2.33 5.02 -1.26 -5.09 118.16 115.40 1rja n LYS 35 Ca -0.02 0.00 -0.34 0.00 -2.02 0.00 0.00 58.31 55.94 1rja n LYS 35 Cb 0.12 -0.36 0.10 0.00 -0.02 0.00 0.00 35.03 34.87 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 -3.45 -0.20 -3.77 1.97 -0.02 -1.26 -4.96 135.00 123.31 1rja n PRO 36 Ca 0.00 -0.03 -0.36 0.00 -2.02 0.00 0.00 63.50 61.09 1rja n PRO 36 Cb 0.00 -1.65 -0.12 0.00 -0.02 0.00 0.00 33.50 31.71 1rja n PRO 36 CO 0.00 0.00 0.00 -1.12 1.98 0.00 0.00 175.50 176.36 1rja s SER 37 N -1.75 5.46 -1.12 2.55 0.01 -1.26 -4.57 113.70 113.02 1rja s SER 37 Ca 0.53 -0.09 -0.09 0.00 1.31 0.00 0.00 55.95 57.61 1rja s SER 37 Cb -0.21 -1.98 -0.04 0.00 0.21 0.00 0.00 66.02 64.00 1rja s SER 37 CO 0.71 0.01 0.87 0.00 0.41 0.00 0.00 173.24 175.23 1rja n ALA 38 N 4.66 -2.40 -3.00 1.44 0.00 -1.26 -4.97 120.51 114.97 1rja n ALA 38 Ca -0.16 -0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.27 1rja n ALA 38 Cb 0.52 -4.59 0.00 0.00 0.00 0.00 0.00 19.45 15.38 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 -3.06 0.00 -3.88 0.00 8.00 -1.26 -4.35 116.55 112.01 1rja n ASP 39 Ca -0.12 -0.95 -0.11 0.00 0.71 0.00 0.00 54.79 54.31 1rja n ASP 39 Cb 0.62 0.00 -0.11 0.00 -0.02 0.00 0.00 41.12 41.61 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 -4.65 0.02 -0.07 1.24 1.51 0.09 -2.91 117.35 112.59 1rja s TYR 40 Ca 0.00 -0.03 0.05 0.00 -1.01 0.00 0.00 57.07 56.08 1rja s TYR 40 Cb 0.00 -0.04 -0.01 0.00 -0.11 0.00 0.00 41.96 41.80 1rja s TYR 40 CO 0.00 -0.17 -0.21 0.14 -1.11 0.00 0.00 175.55 174.20 1rja s VAL 41 N -0.77 2.38 0.03 0.71 -7.23 -0.87 0.26 120.40 114.91 1rja s VAL 41 Ca -0.09 -0.95 0.04 0.00 -1.81 0.00 0.00 61.98 59.18 1rja s VAL 41 Cb -0.05 -1.90 -0.03 0.00 0.56 0.00 0.00 36.38 34.96 1rja s VAL 41 CO 0.00 0.57 -0.08 -0.22 -0.31 0.00 0.00 175.10 175.06 1rja s LEU 42 N -0.19 3.12 0.10 1.32 2.96 0.31 -0.78 118.68 125.53 1rja s LEU 42 Ca -0.02 -0.21 0.03 0.00 -0.22 0.00 0.00 54.13 53.71 1rja s LEU 42 Cb -0.14 -1.82 -0.04 0.00 0.50 0.00 0.00 46.19 44.70 1rja s LEU 42 CO 0.03 0.26 -0.08 -0.55 -1.32 0.00 0.00 176.35 174.69 1rja s SER 43 N -1.59 1.26 -0.14 3.68 0.15 -0.90 0.28 113.70 116.44 1rja s SER 43 Ca 0.18 -0.93 -0.12 0.00 0.70 0.00 0.00 55.95 55.78 1rja s SER 43 Cb -0.11 0.06 0.04 0.00 -1.71 0.00 0.00 66.02 64.29 1rja s SER 43 CO 0.09 -0.38 0.36 0.54 1.20 0.00 0.00 173.24 175.04 1rja s VAL 44 N -3.14 -0.00 -0.57 4.45 0.11 -0.63 -1.94 120.40 118.68 1rja s VAL 44 Ca 0.09 0.01 0.16 0.00 -2.93 0.00 0.00 61.98 59.31 1rja s VAL 44 Cb 0.02 -0.50 0.16 0.00 -1.53 0.00 0.00 36.38 34.53 1rja s VAL 44 CO -0.03 0.00 1.50 -1.14 -3.33 0.00 0.00 175.10 172.11 1rja n ARG 45 N 2.95 0.10 0.00 1.54 0.63 -0.64 -1.29 116.66 119.95 1rja n ARG 45 Ca -0.14 0.49 0.00 0.00 -0.92 0.00 0.00 57.85 57.28 1rja n ARG 45 Cb 0.57 -1.77 0.00 0.00 0.45 0.00 0.00 32.46 31.72 1rja n ARG 45 CO 0.00 0.00 0.00 -3.47 -2.51 0.00 0.00 177.63 171.65 1rja n ASP 46 N -1.97 0.00 0.00 6.15 -0.08 -1.25 -1.00 116.55 118.39 1rja n ASP 46 Ca 0.01 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.29 1rja n ASP 46 Cb 0.10 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.56 1rja n ASP 46 CO 0.00 0.00 0.00 1.07 0.12 0.00 0.00 177.20 178.39 1rja n THR 47 N 0.00 0.00 0.00 5.18 5.66 -1.26 -1.72 114.28 122.14 1rja n THR 47 Ca 0.00 -0.32 0.00 0.00 -3.05 0.00 0.00 64.05 60.68 1rja n THR 47 Cb 0.00 0.97 0.00 0.00 -1.55 0.00 0.00 70.33 69.75 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 -0.67 0.00 -0.12 1.09 6.02 -0.17 -4.89 117.38 118.64 1rja n GLN 48 Ca 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 57.00 56.94 1rja n GLN 48 Cb 0.00 0.00 0.05 0.00 1.02 0.00 0.00 30.24 31.31 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 -1.76 -0.75 -2.62 -1.58 0.00 -1.25 -4.45 120.51 108.09 1rja n ALA 49 Ca 0.00 -0.28 -0.32 0.00 0.00 0.00 0.00 53.44 52.84 1rja n ALA 49 Cb 0.00 -0.02 -0.10 0.00 0.00 0.00 0.00 19.45 19.33 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 -1.28 3.78 -0.22 0.00 1.01 -1.26 -4.07 120.40 118.35 1rja s VAL 50 Ca 0.12 -0.73 -0.01 0.00 0.00 0.00 0.00 61.98 61.35 1rja s VAL 50 Cb -0.02 -2.66 0.07 0.00 0.00 0.00 0.00 36.38 33.77 1rja s VAL 50 CO 0.10 0.38 0.01 -0.13 0.00 0.00 0.00 175.10 175.47 1rja s ARG 51 N -1.47 1.00 0.69 2.72 0.52 -0.41 -4.97 118.95 117.04 1rja s ARG 51 Ca 0.18 -0.72 -0.07 0.00 -0.52 0.00 0.00 55.73 54.60 1rja s ARG 51 Cb -0.11 -2.28 0.05 0.00 0.52 0.00 0.00 34.95 33.13 1rja s ARG 51 CO 0.08 -0.67 1.01 -1.01 0.02 0.00 0.00 175.30 174.73 1rja s HIS 52 N 1.66 3.01 -0.19 -0.53 3.76 -1.26 -1.61 115.29 120.12 1rja s HIS 52 Ca -0.01 0.55 -0.13 0.00 -0.15 0.00 0.00 55.06 55.31 1rja s HIS 52 Cb -0.18 -3.12 0.06 0.00 1.11 0.00 0.00 32.58 30.45 1rja s HIS 52 CO -0.09 -1.31 0.49 0.71 -0.85 0.00 0.00 174.74 173.68 1rja s TYR 53 N -3.23 -0.66 -0.40 1.40 2.02 0.82 -4.89 117.35 112.41 1rja s TYR 53 Ca 0.59 1.44 -0.25 0.00 -0.37 0.00 0.00 57.07 58.48 1rja s TYR 53 Cb -0.11 0.30 0.02 0.00 -0.40 0.00 0.00 41.96 41.77 1rja s TYR 53 CO 0.46 -0.34 0.91 0.21 -1.57 0.00 0.00 175.55 175.21 1rja s LYS 54 N 1.01 3.71 -0.59 -0.62 2.20 -1.26 0.12 119.74 124.30 1rja s LYS 54 Ca -0.06 0.38 -0.18 0.00 -0.36 0.00 0.00 55.97 55.75 1rja s LYS 54 Cb -0.06 -3.85 0.11 0.00 -1.51 0.00 0.00 37.83 32.52 1rja s LYS 54 CO -0.09 -1.04 0.65 0.42 -0.36 0.00 0.00 175.35 174.93 1rja s ILE 55 N 3.53 4.95 0.19 5.43 1.01 0.74 -4.06 121.20 132.99 1rja s ILE 55 Ca 0.37 -1.18 -0.22 0.00 0.00 0.00 0.00 60.65 59.62 1rja s ILE 55 Cb -0.11 -4.45 -0.08 0.00 0.01 0.00 0.00 42.46 37.82 1rja s ILE 55 CO 0.21 -1.06 0.74 0.86 0.00 0.00 0.00 174.94 175.70 1rja s TRP 56 N 2.32 3.76 0.22 3.97 -0.11 -1.15 -0.73 118.94 127.22 1rja s TRP 56 Ca 0.09 1.49 -0.07 0.00 1.22 0.00 0.00 56.10 58.83 1rja s TRP 56 Cb -0.25 -2.68 -0.06 0.00 -1.50 0.00 0.00 33.47 28.98 1rja s TRP 56 CO 0.05 0.42 0.50 0.50 -4.62 0.00 0.00 176.95 173.80 1rja s ARG 57 N -1.59 3.70 -0.22 5.86 3.52 -1.26 -1.22 118.95 127.74 1rja s ARG 57 Ca 0.39 0.09 0.07 0.00 -0.13 0.00 0.00 55.73 56.15 1rja s ARG 57 Cb -0.19 -2.71 0.55 0.00 -1.56 0.00 0.00 34.95 31.04 1rja s ARG 57 CO 0.23 0.33 1.49 0.54 -0.81 0.00 0.00 175.30 177.08 1rja n ARG 58 N -0.30 3.15 -2.01 5.12 5.12 0.14 -4.88 116.66 123.01 1rja n ARG 58 Ca -0.01 -2.23 -0.11 0.00 -1.93 0.00 0.00 57.85 53.57 1rja n ARG 58 Cb 0.53 -1.98 -0.02 0.00 -1.16 0.00 0.00 32.46 29.82 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 0.05 -0.55 -1.81 7.54 0.00 -1.26 -4.61 120.51 119.87 1rja n ALA 59 Ca 0.28 0.12 -0.04 0.00 0.00 0.00 0.00 53.44 53.80 1rja n ALA 59 Cb 1.08 -1.33 -0.04 0.00 0.00 0.00 0.00 19.45 19.16 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 -0.55 0.17 1.46 0.00 0.00 -1.26 -5.06 105.19 99.95 1rja n GLY 60 Ca -0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.46 3.36 -0.02 0.00 -1.26 -5.09 105.19 101.71 1rja n GLY 61 Ca -0.17 -0.17 0.03 0.00 0.00 0.00 0.00 46.02 45.71 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 -1.97 0.07 0.05 1.61 3.52 0.22 -4.20 118.95 118.25 1rja s ARG 62 Ca 0.00 0.15 0.03 0.00 -0.13 0.00 0.00 55.73 55.78 1rja s ARG 62 Cb 0.00 0.07 -0.04 0.00 -1.56 0.00 0.00 34.95 33.42 1rja s ARG 62 CO 0.00 -0.02 0.01 -0.51 -0.81 0.00 0.00 175.30 173.97 1rja s LEU 63 N 1.75 3.54 -0.28 -0.88 2.01 0.40 0.28 118.68 125.50 1rja s LEU 63 Ca -0.03 -0.07 0.02 0.00 0.01 0.00 0.00 54.13 54.06 1rja s LEU 63 Cb -0.02 -2.16 0.17 0.00 0.01 0.00 0.00 46.19 44.20 1rja s LEU 63 CO -0.14 0.22 0.49 -1.38 1.01 0.00 0.00 176.35 176.55 1rja s HIS 64 N -1.22 -1.33 0.56 0.29 -3.43 -0.36 0.13 115.29 109.93 1rja s HIS 64 Ca 0.23 0.89 0.28 0.00 -0.80 0.00 0.00 55.06 55.67 1rja s HIS 64 Cb -0.12 0.14 1.71 0.00 -1.43 0.00 0.00 32.58 32.89 1rja s HIS 64 CO 0.15 -0.95 2.22 -0.07 -2.00 0.00 0.00 174.74 174.09 1rja h LEU 65 N 8.09 0.00 0.00 5.38 4.07 -1.70 -3.05 115.31 128.09 1rja h LEU 65 Ca -0.11 0.00 -0.32 0.00 0.08 0.00 0.00 57.88 57.53 1rja h LEU 65 Cb 1.15 0.00 -0.08 0.00 1.08 0.00 0.00 40.66 42.82 1rja h LEU 65 CO 0.23 0.02 -0.20 -3.20 -1.08 0.00 0.00 178.44 174.21 1rja n ASN 66 N -3.88 -1.25 -0.81 -0.43 5.15 -1.26 -4.61 115.26 108.18 1rja n ASN 66 Ca -0.03 -2.95 -0.00 0.00 -0.60 0.00 0.00 54.58 51.00 1rja n ASN 66 Cb 0.11 2.39 0.01 0.00 -0.53 0.00 0.00 39.78 41.76 1rja n ASN 66 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1rja n GLU 67 N -0.59 1.08 0.00 1.20 -0.58 -1.26 -3.13 120.64 117.36 1rja n GLU 67 Ca 0.02 -0.10 0.00 0.00 -0.42 0.00 0.00 57.16 56.66 1rja n GLU 67 Cb 0.59 -1.27 0.00 0.00 -0.57 0.00 0.00 31.44 30.19 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 0.25 0.87 -3.05 0.62 0.00 -1.26 -4.95 120.51 112.99 1rja n ALA 68 Ca 0.01 -0.28 -0.19 0.00 0.00 0.00 0.00 53.44 52.99 1rja n ALA 68 Cb 0.42 0.00 -0.02 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 0.74 -3.01 0.00 0.24 -1.18 -5.06 118.33 110.05 1rja n VAL 69 Ca 0.00 -4.62 -0.40 0.00 -2.04 0.00 0.00 64.34 57.28 1rja n VAL 69 Cb 0.47 -0.42 -0.05 0.00 -1.47 0.00 0.00 33.84 32.37 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 -2.77 7.15 -0.23 -1.34 1.04 -1.25 -3.84 113.70 112.45 1rja s SER 70 Ca 0.41 1.37 -0.09 0.00 0.48 0.00 0.00 55.95 58.11 1rja s SER 70 Cb 0.35 -2.45 0.09 0.00 0.10 0.00 0.00 66.02 64.11 1rja s SER 70 CO -0.08 -0.01 0.51 -0.36 0.98 0.00 0.00 173.24 174.28 1rja s PHE 71 N 0.13 -0.93 0.08 5.02 0.08 0.34 -4.93 117.98 117.77 1rja s PHE 71 Ca 0.38 1.77 0.04 0.00 0.12 0.00 0.00 56.93 59.24 1rja s PHE 71 Cb -0.20 0.47 0.29 0.00 -0.57 0.00 0.00 43.02 43.01 1rja s PHE 71 CO 0.22 -0.51 0.36 1.47 -0.10 0.00 0.00 175.22 176.66 1rja n LEU 72 N 5.02 0.07 -3.93 -0.37 -0.00 -1.26 0.15 117.00 116.68 1rja n LEU 72 Ca -0.14 0.38 -0.09 0.00 -0.00 0.00 0.00 56.01 56.16 1rja n LEU 72 Cb 0.52 -0.18 -0.07 0.00 -0.00 0.00 0.00 43.42 43.69 1rja n LEU 72 CO 0.00 -0.42 -0.01 -0.55 -0.00 0.00 0.00 177.39 176.41 1rja s SER 73 N -4.91 0.03 0.12 1.45 0.15 -1.26 -0.61 113.70 108.67 1rja s SER 73 Ca -0.02 -0.81 -0.27 0.00 0.70 0.00 0.00 55.95 55.55 1rja s SER 73 Cb 0.08 0.43 -0.07 0.00 -1.71 0.00 0.00 66.02 64.75 1rja s SER 73 CO 0.18 -0.88 1.63 -0.07 1.20 0.00 0.00 173.24 175.29 1rja h LEU 74 N 2.54 -0.85 -0.75 3.45 -0.00 -1.93 0.41 115.31 118.18 1rja h LEU 74 Ca -0.32 0.10 0.13 0.00 -0.00 0.00 0.00 57.88 57.79 1rja h LEU 74 Cb 1.23 0.33 -0.13 0.00 -0.00 0.00 0.00 40.66 42.08 1rja h LEU 74 CO 0.48 -0.37 -0.34 1.55 -0.00 0.00 0.00 178.44 179.76 1rja h PRO 75 N -0.49 -0.09 -0.28 1.13 0.13 -1.97 1.43 132.00 131.86 1rja h PRO 75 Ca 0.04 0.01 -0.13 0.00 -0.87 0.00 0.00 66.00 65.05 1rja h PRO 75 Cb 0.54 0.02 -0.01 0.00 0.13 0.00 0.00 31.00 31.68 1rja h PRO 75 CO -0.20 -0.06 -0.37 0.93 -0.23 0.00 0.00 178.00 178.08 1rja h GLU 76 N -0.09 0.65 0.74 0.86 4.39 -1.87 -2.76 114.58 116.50 1rja h GLU 76 Ca 0.29 -0.32 -0.04 0.00 0.34 0.00 0.00 59.36 59.63 1rja h GLU 76 Cb 0.57 -0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.23 1rja h GLU 76 CO -0.80 0.91 -0.35 1.25 -1.16 0.00 0.00 179.01 178.86 1rja h LEU 77 N 0.54 -0.84 -1.96 1.33 6.46 0.38 -1.73 115.31 119.50 1rja h LEU 77 Ca 0.05 0.02 0.24 0.00 -0.12 0.00 0.00 57.88 58.07 1rja h LEU 77 Cb 0.88 0.22 -0.03 0.00 -0.73 0.00 0.00 40.66 40.99 1rja h LEU 77 CO 0.08 -0.59 0.64 0.58 -0.62 0.00 0.00 178.44 178.53 1rja h VAL 78 N -1.01 0.48 -0.47 1.05 2.07 0.17 1.30 116.25 119.84 1rja h VAL 78 Ca -0.10 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.38 1rja h VAL 78 Cb 0.76 0.54 -0.02 0.00 -1.52 0.00 0.00 31.29 31.05 1rja h VAL 78 CO 0.17 0.00 0.12 -1.13 0.02 0.00 0.00 177.57 176.74 1rja h ASN 79 N 0.00 0.66 -0.22 0.57 -0.00 -1.02 0.48 115.58 116.05 1rja h ASN 79 Ca 0.39 -0.11 -0.13 0.00 -0.00 0.00 0.00 56.30 56.45 1rja h ASN 79 Cb 1.66 -0.17 -0.00 0.00 -0.00 0.00 0.00 38.32 39.81 1rja h ASN 79 CO -0.00 0.65 -0.36 0.22 -0.00 0.00 0.00 177.43 177.94 1rja h TYR 80 N 0.69 0.79 0.00 0.67 3.20 0.20 -1.87 116.97 120.65 1rja h TYR 80 Ca 0.16 -0.27 -0.04 0.00 3.14 0.00 0.00 58.73 61.71 1rja h TYR 80 Cb 0.26 -0.15 -0.01 0.00 1.54 0.00 0.00 36.73 38.37 1rja h TYR 80 CO 0.01 1.02 -0.21 0.45 -1.64 0.00 0.00 178.16 177.80 1rja h HIS 81 N 0.34 0.00 0.00 -3.82 3.86 -0.68 0.21 115.15 115.06 1rja h HIS 81 Ca 0.02 0.00 -0.09 0.00 -1.16 0.00 0.00 60.37 59.14 1rja h HIS 81 Cb 0.95 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.41 1rja h HIS 81 CO 0.08 0.21 -0.42 -0.09 0.86 0.00 0.00 177.93 178.57 1rja h ARG 82 N 0.00 0.00 0.00 2.45 2.43 0.21 -3.00 114.38 116.47 1rja h ARG 82 Ca -0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1rja h ARG 82 Cb 0.36 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.91 1rja h ARG 82 CO 0.03 0.42 -0.00 0.00 -1.51 0.00 0.00 179.97 178.91 1rja h ALA 83 N 1.58 0.00 -2.30 2.80 0.00 -0.43 -3.42 119.26 117.48 1rja h ALA 83 Ca -0.00 -0.01 -0.49 0.00 0.00 0.00 0.00 54.91 54.41 1rja h ALA 83 Cb 1.11 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.89 1rja h ALA 83 CO 0.06 0.00 -0.39 -0.65 0.00 0.00 0.00 179.25 178.27 1rja s GLN 84 N -1.11 3.46 -0.38 0.00 -1.52 -0.04 -5.01 119.66 115.06 1rja s GLN 84 Ca -0.00 -0.62 0.03 0.00 -1.95 0.00 0.00 55.36 52.82 1rja s GLN 84 Cb 0.00 -2.86 0.51 0.00 -0.22 0.00 0.00 33.01 30.43 1rja s GLN 84 CO 0.00 0.40 1.77 -1.13 -0.25 0.00 0.00 175.29 176.08 1rja n SER 85 N -1.23 4.09 -4.44 5.90 3.41 -1.26 -4.21 113.62 115.88 1rja n SER 85 Ca -0.08 -3.31 -0.46 0.00 -0.26 0.00 0.00 58.87 54.77 1rja n SER 85 Cb 0.56 -0.80 -0.13 0.00 -0.26 0.00 0.00 64.21 63.58 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 -0.76 0.69 -2.78 1.04 -0.00 -1.26 -2.03 117.00 111.90 1rja n LEU 86 Ca 0.48 0.25 -0.15 0.00 -0.00 0.00 0.00 56.01 56.59 1rja n LEU 86 Cb 1.33 -1.00 -0.03 0.00 -0.00 0.00 0.00 43.42 43.72 1rja n LEU 86 CO 0.50 -0.81 -0.06 -1.20 -0.00 0.00 0.00 177.39 175.83 1rja n SER 87 N 10.22 -0.99 -4.06 1.96 7.64 -1.26 -4.86 113.62 122.27 1rja n SER 87 Ca 0.59 -0.27 -0.29 0.00 1.01 0.00 0.00 58.87 59.91 1rja n SER 87 Cb 0.07 -0.91 -0.17 0.00 -1.01 0.00 0.00 64.21 62.19 1rja n SER 87 CO 0.00 0.00 0.00 -2.28 -3.01 0.00 0.00 175.04 169.75 1rja s HIS 88 N -2.00 2.05 -0.76 1.43 5.04 -0.86 -5.04 115.29 115.16 1rja s HIS 88 Ca 0.30 -0.99 -0.17 0.00 -1.54 0.00 0.00 55.06 52.66 1rja s HIS 88 Cb -0.17 -1.48 -0.19 0.00 0.04 0.00 0.00 32.58 30.78 1rja s HIS 88 CO 0.37 -0.51 2.00 0.41 -2.34 0.00 0.00 174.74 174.66 1rja n GLY 89 N 4.25 -0.29 0.14 1.59 0.00 -1.26 -4.44 105.19 105.18 1rja n GLY 89 Ca -0.19 0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.95 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 12.96 -0.36 -4.77 0.99 0.00 -1.26 -3.97 117.00 120.59 1rja n LEU 90 Ca 0.41 0.26 -0.41 0.00 0.00 0.00 0.00 56.01 56.27 1rja n LEU 90 Cb 0.38 0.64 -0.01 0.00 0.00 0.00 0.00 43.42 44.43 1rja n LEU 90 CO 0.68 -0.05 1.02 -0.60 0.00 0.00 0.00 177.39 178.45 1rja s ARG 91 N -4.49 4.24 -0.87 1.96 3.52 -1.26 -4.91 118.95 117.13 1rja s ARG 91 Ca 0.00 2.31 -0.25 0.00 -0.13 0.00 0.00 55.73 57.67 1rja s ARG 91 Cb 0.00 -3.00 0.01 0.00 -1.56 0.00 0.00 34.95 30.39 1rja s ARG 91 CO 0.00 -0.33 1.64 -0.51 -0.81 0.00 0.00 175.30 175.29 1rja s LEU 92 N -1.96 3.30 0.00 -0.88 1.43 -1.13 -4.30 118.68 115.14 1rja s LEU 92 Ca 0.51 -0.76 0.00 0.00 -1.03 0.00 0.00 54.13 52.84 1rja s LEU 92 Cb -0.42 -2.56 0.00 0.00 0.03 0.00 0.00 46.19 43.25 1rja s LEU 92 CO 0.55 -2.09 0.00 0.00 0.23 0.00 0.00 176.35 175.05 1rja n ALA 93 N 11.15 0.00 -2.08 4.21 0.00 -1.23 -4.23 120.51 128.33 1rja n ALA 93 Ca 0.28 -0.15 -0.20 0.00 0.00 0.00 0.00 53.44 53.37 1rja n ALA 93 Cb 0.50 0.00 0.05 0.00 0.00 0.00 0.00 19.45 20.00 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 -3.52 4.69 0.57 0.00 0.00 -1.26 -4.82 121.76 117.40 1rja s ALA 94 Ca 0.00 -2.05 0.04 0.00 0.00 0.00 0.00 51.96 49.95 1rja s ALA 94 Cb 0.00 -1.37 0.06 0.00 0.00 0.00 0.00 23.12 21.81 1rja s ALA 94 CO 0.00 -0.82 0.78 -1.25 0.00 0.00 0.00 175.76 174.48 1rja s PRO 95 N -4.62 2.36 0.43 0.00 0.04 0.32 -0.77 135.00 132.76 1rja s PRO 95 Ca 0.59 -1.11 -0.13 0.00 0.04 0.00 0.00 61.00 60.38 1rja s PRO 95 Cb -0.05 -2.54 -0.07 0.00 0.04 0.00 0.00 34.50 31.87 1rja s PRO 95 CO 0.37 -0.81 0.84 0.00 0.04 0.00 0.00 177.00 177.43 1rja s ARG 97 N -3.78 1.16 0.40 0.00 0.52 -1.26 -4.89 118.95 111.11 1rja s ARG 97 Ca 0.54 -0.46 0.05 0.00 -0.52 0.00 0.00 55.73 55.35 1rja s ARG 97 Cb -0.10 -1.09 0.00 0.00 0.52 0.00 0.00 34.95 34.28 1rja s ARG 97 CO 0.29 0.24 0.57 0.21 0.02 0.00 0.00 175.30 176.62 1rja s LYS 98 N -0.14 2.99 0.16 3.54 2.20 -1.26 -4.61 119.74 122.62 1rja s LYS 98 Ca 0.02 -0.91 0.00 0.00 -0.36 0.00 0.00 55.97 54.72 1rja s LYS 98 Cb -0.07 -2.72 0.00 0.00 -1.51 0.00 0.00 37.83 33.54 1rja s LYS 98 CO 0.00 -0.16 0.00 1.58 -0.36 0.00 0.00 175.35 176.41 1rja n HIS 99 N -1.85 -1.60 1.56 4.03 -0.00 -1.26 -5.00 115.22 111.10 1rja n HIS 99 Ca 0.03 0.31 0.14 0.00 -0.00 0.00 0.00 57.72 58.20 1rja n HIS 99 Cb 0.58 0.79 0.58 0.00 -0.00 0.00 0.00 29.99 31.94 1rja n HIS 99 CO 0.00 0.00 0.00 -0.85 -0.00 0.00 0.00 176.34 175.49