#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 -1.85 -0.03 1.43 -0.58 -1.26 -4.44 120.64 113.91 1rja n GLU 2 Ca 0.00 1.50 -0.01 0.00 -0.42 0.00 0.00 57.16 58.24 1rja n GLU 2 Cb 0.00 -2.10 -0.00 0.00 -0.57 0.00 0.00 31.44 28.77 1rja n GLU 2 CO 0.00 0.00 0.00 -1.00 -0.48 0.00 0.00 177.13 175.65 1rja h PRO 3 N -0.64 0.00 0.00 3.49 0.14 -1.87 -3.07 132.00 130.05 1rja h PRO 3 Ca -0.09 0.00 0.00 0.00 0.14 0.00 0.00 66.00 66.05 1rja h PRO 3 Cb 0.71 0.00 0.00 0.00 0.14 0.00 0.00 31.00 31.85 1rja h PRO 3 CO 0.04 0.00 0.00 0.91 0.14 0.00 0.00 178.00 179.09 1rja n TRP 4 N -3.23 0.00 -1.55 1.56 5.03 -1.26 -3.70 117.44 114.28 1rja n TRP 4 Ca -0.01 0.00 -0.40 0.00 3.03 0.00 0.00 57.50 60.11 1rja n TRP 4 Cb 0.05 0.00 -0.04 0.00 -1.03 0.00 0.00 31.31 30.29 1rja n TRP 4 CO 0.00 0.00 0.00 1.97 -0.03 0.00 0.00 177.69 179.63 1rja n PHE 5 N 0.00 1.58 -3.78 -5.99 -1.74 -1.25 -2.91 117.46 103.38 1rja n PHE 5 Ca 0.00 0.06 -0.29 0.00 -0.56 0.00 0.00 57.45 56.66 1rja n PHE 5 Cb 0.00 -2.65 -0.13 0.00 1.52 0.00 0.00 39.48 38.22 1rja n PHE 5 CO 0.00 0.00 0.00 -0.06 -0.56 0.00 0.00 176.76 176.14 1rja s PHE 6 N 10.25 2.37 -1.61 2.97 0.08 0.55 -4.95 117.98 127.65 1rja s PHE 6 Ca 1.02 -2.68 0.02 0.00 0.12 0.00 0.00 56.93 55.41 1rja s PHE 6 Cb -0.36 -2.16 0.06 0.00 -0.57 0.00 0.00 43.02 40.00 1rja s PHE 6 CO 0.33 -0.76 0.89 0.41 -0.10 0.00 0.00 175.22 175.99 1rja n GLY 7 N 3.31 0.17 0.08 4.36 0.00 -1.26 -3.19 105.19 108.66 1rja n GLY 7 Ca 0.09 -0.08 0.02 0.00 0.00 0.00 0.00 46.02 46.06 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 -1.13 5.02 1.37 0.00 -4.36 -1.19 -5.06 121.20 115.85 1rja s ILE 9 Ca 0.08 -0.67 -0.20 0.00 -0.26 0.00 0.00 60.65 59.60 1rja s ILE 9 Cb 0.07 -4.21 0.35 0.00 1.25 0.00 0.00 42.46 39.92 1rja s ILE 9 CO 0.01 -0.68 0.94 -0.94 0.24 0.00 0.00 174.94 174.51 1rja s SER 10 N 2.55 -0.65 0.26 4.36 1.04 -1.26 -4.67 113.70 115.32 1rja s SER 10 Ca 0.11 1.08 0.22 0.00 0.48 0.00 0.00 55.95 57.84 1rja s SER 10 Cb -0.21 -1.60 1.00 0.00 0.10 0.00 0.00 66.02 65.32 1rja s SER 10 CO 0.10 -5.14 1.67 -1.14 0.98 0.00 0.00 173.24 169.71 1rja n ARG 11 N -5.51 0.16 0.08 4.02 0.63 -1.26 -2.13 116.66 112.66 1rja n ARG 11 Ca 0.09 0.49 -0.11 0.00 -0.92 0.00 0.00 57.85 57.40 1rja n ARG 11 Cb 0.58 -1.88 -0.11 0.00 0.45 0.00 0.00 32.46 31.50 1rja n ARG 11 CO 0.00 0.00 0.00 1.03 -2.51 0.00 0.00 177.63 176.15 1rja h SER 12 N 0.00 0.20 0.05 6.15 0.87 -2.00 -3.03 113.55 115.80 1rja h SER 12 Ca 0.00 -0.21 -0.09 0.00 -1.23 0.00 0.00 61.79 60.26 1rja h SER 12 Cb 0.23 -0.07 0.00 0.00 -0.44 0.00 0.00 62.40 62.13 1rja h SER 12 CO 0.00 1.15 -0.41 -0.33 -0.53 0.00 0.00 176.83 176.70 1rja h GLU 13 N 0.04 0.11 -0.54 2.24 4.39 -1.74 -2.98 114.58 116.11 1rja h GLU 13 Ca -0.06 -0.19 0.01 0.00 0.34 0.00 0.00 59.36 59.45 1rja h GLU 13 Cb 1.82 0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 30.51 1rja h GLU 13 CO 0.16 1.09 0.35 0.00 -1.16 0.00 0.00 179.01 179.45 1rja h ALA 14 N -0.01 0.68 -0.56 3.43 0.00 -1.66 2.00 119.26 123.15 1rja h ALA 14 Ca -0.08 -0.04 -0.05 0.00 0.00 0.00 0.00 54.91 54.75 1rja h ALA 14 Cb 1.27 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.82 1rja h ALA 14 CO 0.04 0.11 0.17 0.28 0.00 0.00 0.00 179.25 179.85 1rja h VAL 15 N 0.72 1.24 0.00 0.00 2.07 -1.68 0.16 116.25 118.76 1rja h VAL 15 Ca 0.20 -0.81 0.00 0.00 0.82 0.00 0.00 66.70 66.90 1rja h VAL 15 Cb -0.08 0.71 0.00 0.00 -1.52 0.00 0.00 31.29 30.41 1rja h VAL 15 CO -0.05 0.30 -0.29 0.03 0.02 0.00 0.00 177.57 177.58 1rja h ARG 16 N 0.78 0.00 0.00 1.57 -0.00 -1.31 -2.94 114.38 112.48 1rja h ARG 16 Ca 0.18 0.00 -0.02 0.00 -0.50 0.00 0.00 59.98 59.64 1rja h ARG 16 Cb 0.29 0.00 -0.00 0.00 0.00 0.00 0.00 29.97 30.26 1rja h ARG 16 CO -0.00 0.00 -0.12 -0.09 0.00 0.00 0.00 179.97 179.76 1rja h ARG 17 N 0.00 0.00 -0.89 0.04 2.43 0.36 -2.40 114.38 113.92 1rja h ARG 17 Ca 0.00 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.16 1rja h ARG 17 Cb 0.84 0.00 -0.04 0.00 -0.42 0.00 0.00 29.97 30.35 1rja h ARG 17 CO 0.00 0.61 0.52 -0.07 -1.51 0.00 0.00 179.97 179.52 1rja h LEU 18 N -1.00 1.09 -0.93 3.80 -0.00 -0.82 -2.03 115.31 115.42 1rja h LEU 18 Ca -0.03 -0.08 -0.08 0.00 -0.00 0.00 0.00 57.88 57.69 1rja h LEU 18 Cb 0.66 -0.28 -0.01 0.00 -0.00 0.00 0.00 40.66 41.03 1rja h LEU 18 CO -0.02 0.85 -0.39 -0.61 -0.00 0.00 0.00 178.44 178.28 1rja h GLN 19 N 1.24 0.00 -6.33 1.13 -0.00 -1.65 -3.42 115.11 106.08 1rja h GLN 19 Ca 0.32 0.00 -0.48 0.00 -0.00 0.00 0.00 58.65 58.49 1rja h GLN 19 Cb -0.02 0.00 0.25 0.00 0.00 0.00 0.00 27.48 27.71 1rja h GLN 19 CO -0.06 0.39 -1.90 0.00 0.00 0.00 0.00 178.83 177.26 1rja n ALA 20 N -2.31 -4.99 0.62 3.38 0.00 -0.76 -4.82 120.51 111.64 1rja n ALA 20 Ca -0.00 -1.30 0.04 0.00 0.00 0.00 0.00 53.44 52.18 1rja n ALA 20 Cb 0.51 -1.16 0.16 0.00 0.00 0.00 0.00 19.45 18.96 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 0.30 2.17 0.00 0.00 1.02 -1.26 -3.37 120.64 119.50 1rja n GLU 21 Ca -0.01 -1.29 0.11 0.00 -0.02 0.00 0.00 57.16 55.95 1rja n GLU 21 Cb 0.68 -1.49 0.03 0.00 -0.02 0.00 0.00 31.44 30.64 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 0.74 -0.84 3.41 0.62 0.00 -1.26 -4.84 105.19 103.01 1rja n GLY 22 Ca 0.12 -0.53 -0.38 0.00 0.00 0.00 0.00 46.02 45.22 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 -2.86 5.47 -1.05 1.61 0.01 -1.22 -4.31 114.94 112.59 1rja s ASN 23 Ca 0.12 -0.64 -0.02 0.00 -0.71 0.00 0.00 52.86 51.61 1rja s ASN 23 Cb 0.17 -1.97 0.32 0.00 0.41 0.00 0.00 41.25 40.17 1rja s ASN 23 CO 0.75 -0.22 1.67 0.00 -1.51 0.00 0.00 177.10 177.79 1rja n ALA 24 N 4.95 5.67 -1.67 0.60 0.00 -1.26 -4.93 120.51 123.88 1rja n ALA 24 Ca -0.14 -4.70 0.00 0.00 0.00 0.00 0.00 53.44 48.60 1rja n ALA 24 Cb 0.48 -2.27 0.00 0.00 0.00 0.00 0.00 19.45 17.67 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 0.57 -4.44 0.00 0.00 -2.24 -1.26 -4.63 114.28 102.28 1rja n THR 25 Ca 0.37 2.04 0.00 0.00 -2.27 0.00 0.00 64.05 64.20 1rja n THR 25 Cb 0.29 -2.75 0.00 0.00 -2.10 0.00 0.00 70.33 65.77 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 -0.40 3.14 3.72 3.38 0.00 -0.80 -4.51 105.19 109.72 1rja n GLY 26 Ca 0.00 0.00 -0.61 0.00 0.00 0.00 0.00 46.02 45.41 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 -0.67 -0.64 -2.36 4.61 0.00 -1.23 -2.35 120.51 117.88 1rja n ALA 27 Ca 0.00 0.43 -0.19 0.00 0.00 0.00 0.00 53.44 53.68 1rja n ALA 27 Cb 0.00 -2.11 -0.10 0.00 0.00 0.00 0.00 19.45 17.24 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 3.33 1.70 -0.16 0.00 -0.71 -0.71 -1.92 117.98 119.51 1rja s PHE 28 Ca 1.01 -0.69 -0.21 0.00 -1.04 0.00 0.00 56.93 56.00 1rja s PHE 28 Cb -1.23 -0.89 0.05 0.00 -1.21 0.00 0.00 43.02 39.75 1rja s PHE 28 CO 0.72 0.24 0.55 -0.48 -1.34 0.00 0.00 175.22 174.91 1rja s LEU 29 N -3.33 -0.10 -0.21 -1.99 0.05 -0.93 -3.04 118.68 109.13 1rja s LEU 29 Ca 0.25 0.93 -0.02 0.00 0.05 0.00 0.00 54.13 55.33 1rja s LEU 29 Cb 0.02 1.94 0.00 0.00 -2.05 0.00 0.00 46.19 46.10 1rja s LEU 29 CO 0.08 -0.30 -0.09 -0.63 -0.55 0.00 0.00 176.35 174.87 1rja s ILE 30 N -0.15 3.01 0.00 1.48 -1.09 -1.14 -2.46 121.20 120.84 1rja s ILE 30 Ca -0.04 -0.62 0.00 0.00 -2.23 0.00 0.00 60.65 57.76 1rja s ILE 30 Cb -0.03 -2.35 0.00 0.00 -1.58 0.00 0.00 42.46 38.49 1rja s ILE 30 CO 0.03 0.45 0.00 -2.11 -1.23 0.00 0.00 174.94 172.08 1rja n ARG 31 N 4.75 2.35 -3.04 2.79 1.85 -0.48 0.21 116.66 125.07 1rja n ARG 31 Ca -0.19 0.00 -0.19 0.00 -1.00 0.00 0.00 57.85 56.47 1rja n ARG 31 Cb 0.51 0.00 0.01 0.00 -1.05 0.00 0.00 32.46 31.93 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 -0.48 3.34 -1.04 8.89 -7.23 -1.25 -2.31 120.40 120.32 1rja s VAL 32 Ca 0.00 -0.85 -0.26 0.00 -1.81 0.00 0.00 61.98 59.06 1rja s VAL 32 Cb 0.00 -3.17 -0.19 0.00 0.56 0.00 0.00 36.38 33.57 1rja s VAL 32 CO 0.00 -0.09 2.01 -1.54 -0.31 0.00 0.00 175.10 175.18 1rja n SER 33 N -1.94 1.96 0.32 4.85 3.41 0.16 -3.88 113.62 118.50 1rja n SER 33 Ca 0.05 -2.57 0.19 0.00 -0.26 0.00 0.00 58.87 56.28 1rja n SER 33 Cb 0.59 -1.64 1.08 0.00 -0.26 0.00 0.00 64.21 63.98 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 10.75 0.00 0.00 4.33 4.39 -1.93 -3.35 114.58 128.78 1rja h GLU 34 Ca 0.11 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.81 1rja h GLU 34 Cb 0.95 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.60 1rja h GLU 34 CO 1.18 0.00 0.00 1.63 -1.16 0.00 0.00 179.01 180.66 1rja n LYS 35 N -3.41 0.00 -0.86 2.33 5.02 -1.26 -5.07 118.16 114.91 1rja n LYS 35 Ca -0.03 0.00 -0.36 0.00 -2.02 0.00 0.00 58.31 55.90 1rja n LYS 35 Cb 0.09 -0.28 0.09 0.00 -0.02 0.00 0.00 35.03 34.92 1rja n LYS 35 CO 0.00 0.00 0.00 -0.35 -0.52 0.00 0.00 177.40 176.53 1rja n PRO 36 N -3.14 -0.68 0.00 1.97 -0.04 -1.26 -4.98 135.00 126.87 1rja n PRO 36 Ca 0.00 -0.19 0.00 0.00 -0.04 0.00 0.00 63.50 63.27 1rja n PRO 36 Cb 0.00 -1.31 0.00 0.00 -0.04 0.00 0.00 33.50 32.15 1rja n PRO 36 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1rja n SER 37 N 1.24 0.00 -3.20 3.54 7.64 -1.26 -4.63 113.62 116.95 1rja n SER 37 Ca -0.01 0.00 -0.31 0.00 1.01 0.00 0.00 58.87 59.57 1rja n SER 37 Cb 0.69 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.86 1rja n SER 37 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1rja n ALA 38 N -3.00 4.94 -3.87 -0.43 0.00 -1.26 -4.80 120.51 112.09 1rja n ALA 38 Ca 0.00 -4.70 -0.09 0.00 0.00 0.00 0.00 53.44 48.65 1rja n ALA 38 Cb 0.00 -1.14 -0.02 0.00 0.00 0.00 0.00 19.45 18.29 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 -0.01 1.33 -4.18 0.00 8.00 -1.26 -4.43 116.55 115.99 1rja n ASP 39 Ca 0.34 -1.67 -0.21 0.00 0.71 0.00 0.00 54.79 53.96 1rja n ASP 39 Cb 0.36 0.27 -0.13 0.00 -0.02 0.00 0.00 41.12 41.60 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 -1.91 1.40 -0.08 1.24 1.51 0.90 0.40 117.35 120.81 1rja s TYR 40 Ca 0.05 -0.37 0.05 0.00 -1.01 0.00 0.00 57.07 55.78 1rja s TYR 40 Cb 0.00 -0.82 -0.01 0.00 -0.11 0.00 0.00 41.96 41.03 1rja s TYR 40 CO 0.04 0.06 -0.24 0.14 -1.11 0.00 0.00 175.55 174.44 1rja s VAL 41 N -0.91 2.10 0.05 0.71 -7.23 -0.98 0.29 120.40 114.44 1rja s VAL 41 Ca 0.03 -1.03 0.03 0.00 -1.81 0.00 0.00 61.98 59.20 1rja s VAL 41 Cb -0.08 -1.78 -0.04 0.00 0.56 0.00 0.00 36.38 35.04 1rja s VAL 41 CO 0.02 0.56 -0.00 -0.22 -0.31 0.00 0.00 175.10 175.15 1rja s LEU 42 N 0.08 3.47 -0.00 1.32 2.96 0.31 -1.39 118.68 125.44 1rja s LEU 42 Ca -0.11 -0.10 0.00 0.00 -0.22 0.00 0.00 54.13 53.70 1rja s LEU 42 Cb -0.16 -2.11 -0.00 0.00 0.50 0.00 0.00 46.19 44.43 1rja s LEU 42 CO 0.06 0.22 -0.00 -0.55 -1.32 0.00 0.00 176.35 174.76 1rja s SER 43 N -1.95 0.02 0.01 3.68 0.15 -1.03 0.23 113.70 114.81 1rja s SER 43 Ca 0.23 -0.00 0.01 0.00 0.70 0.00 0.00 55.95 56.89 1rja s SER 43 Cb -0.12 -0.00 -0.01 0.00 -1.71 0.00 0.00 66.02 64.18 1rja s SER 43 CO 0.14 0.00 -0.05 0.54 1.20 0.00 0.00 173.24 175.08 1rja s VAL 44 N -0.01 0.33 -0.69 4.45 0.11 -0.50 -2.18 120.40 121.91 1rja s VAL 44 Ca 0.00 -0.37 0.19 0.00 -2.93 0.00 0.00 61.98 58.88 1rja s VAL 44 Cb -0.00 -0.32 0.19 0.00 -1.53 0.00 0.00 36.38 34.72 1rja s VAL 44 CO -0.00 -0.03 1.59 -1.14 -3.33 0.00 0.00 175.10 172.19 1rja n ARG 45 N 2.64 0.11 0.00 1.54 0.63 -0.81 -0.12 116.66 120.65 1rja n ARG 45 Ca -0.15 0.36 0.00 0.00 -0.92 0.00 0.00 57.85 57.14 1rja n ARG 45 Cb 0.58 -1.72 0.00 0.00 0.45 0.00 0.00 32.46 31.77 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 -1.92 0.00 0.00 6.15 2.03 -1.25 0.20 116.55 121.76 1rja n ASP 46 Ca 0.02 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.33 1rja n ASP 46 Cb 0.19 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.59 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 0.00 0.00 5.18 5.66 -1.26 -1.90 114.28 121.96 1rja n THR 47 Ca 0.00 -0.28 0.00 0.00 -3.05 0.00 0.00 64.05 60.72 1rja n THR 47 Cb 0.00 1.19 0.00 0.00 -1.55 0.00 0.00 70.33 69.97 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 -0.31 0.00 -0.45 1.09 6.02 0.13 -4.92 117.38 118.95 1rja n GLN 48 Ca 0.00 0.00 -0.28 0.00 -0.01 0.00 0.00 57.00 56.71 1rja n GLN 48 Cb 0.05 0.00 0.27 0.00 1.02 0.00 0.00 30.24 31.58 1rja n GLN 48 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1rja s ALA 49 N -1.00 -0.79 -0.19 -1.58 0.00 -1.25 -4.63 121.76 112.32 1rja s ALA 49 Ca 0.00 -0.28 -0.17 0.00 0.00 0.00 0.00 51.96 51.51 1rja s ALA 49 Cb 0.00 -3.19 -0.04 0.00 0.00 0.00 0.00 23.12 19.89 1rja s ALA 49 CO 0.00 -4.16 0.46 0.08 0.00 0.00 0.00 175.76 172.14 1rja s VAL 50 N -2.37 5.16 -0.43 0.00 1.01 -1.26 -4.19 120.40 118.32 1rja s VAL 50 Ca 0.69 0.85 -0.06 0.00 0.00 0.00 0.00 61.98 63.45 1rja s VAL 50 Cb -0.23 -3.79 0.11 0.00 0.00 0.00 0.00 36.38 32.46 1rja s VAL 50 CO 0.64 0.23 0.26 -0.13 0.00 0.00 0.00 175.10 176.10 1rja s ARG 51 N 1.35 2.30 0.60 2.72 0.52 0.83 -4.94 118.95 122.33 1rja s ARG 51 Ca 0.22 -1.72 -0.07 0.00 -0.52 0.00 0.00 55.73 53.64 1rja s ARG 51 Cb -0.15 -3.73 -0.00 0.00 0.52 0.00 0.00 34.95 31.59 1rja s ARG 51 CO 0.09 -1.08 0.93 -1.01 0.02 0.00 0.00 175.30 174.25 1rja s HIS 52 N 1.28 3.34 0.01 -0.53 3.76 -1.26 -1.41 115.29 120.48 1rja s HIS 52 Ca 0.06 0.80 -0.15 0.00 -0.15 0.00 0.00 55.06 55.61 1rja s HIS 52 Cb -0.24 -2.74 0.02 0.00 1.11 0.00 0.00 32.58 30.73 1rja s HIS 52 CO -0.02 -0.81 0.33 0.71 -0.85 0.00 0.00 174.74 174.11 1rja s TYR 53 N -3.04 -0.18 -0.42 1.40 2.02 0.64 -4.91 117.35 112.87 1rja s TYR 53 Ca 0.54 0.17 -0.14 0.00 -0.37 0.00 0.00 57.07 57.27 1rja s TYR 53 Cb -0.11 0.12 0.03 0.00 -0.40 0.00 0.00 41.96 41.61 1rja s TYR 53 CO 0.47 -0.46 0.30 0.21 -1.57 0.00 0.00 175.55 174.50 1rja s LYS 54 N -1.94 2.94 -0.69 -0.62 2.20 -1.26 -0.53 119.74 119.85 1rja s LYS 54 Ca -0.09 -1.10 -0.19 0.00 -0.36 0.00 0.00 55.97 54.24 1rja s LYS 54 Cb -0.03 -3.97 0.12 0.00 -1.51 0.00 0.00 37.83 32.44 1rja s LYS 54 CO 0.01 -0.80 0.82 0.42 -0.36 0.00 0.00 175.35 175.44 1rja s ILE 55 N 1.65 4.84 0.08 5.43 1.01 0.85 -4.06 121.20 131.01 1rja s ILE 55 Ca 0.04 -1.22 -0.26 0.00 0.00 0.00 0.00 60.65 59.22 1rja s ILE 55 Cb -0.20 -4.56 -0.06 0.00 0.01 0.00 0.00 42.46 37.64 1rja s ILE 55 CO 0.09 -1.22 0.79 0.86 0.00 0.00 0.00 174.94 175.45 1rja s TRP 56 N 2.53 3.78 0.35 3.97 -0.11 -1.14 -0.07 118.94 128.26 1rja s TRP 56 Ca 0.17 1.55 -0.15 0.00 1.22 0.00 0.00 56.10 58.88 1rja s TRP 56 Cb -0.18 -2.83 -0.09 0.00 -1.50 0.00 0.00 33.47 28.87 1rja s TRP 56 CO 0.02 0.32 0.78 0.50 -4.62 0.00 0.00 176.95 173.95 1rja s ARG 57 N -0.29 4.01 0.00 5.86 3.52 -1.26 -0.50 118.95 130.30 1rja s ARG 57 Ca 0.39 0.72 0.00 0.00 -0.13 0.00 0.00 55.73 56.71 1rja s ARG 57 Cb -0.21 -2.38 0.00 0.00 -1.56 0.00 0.00 34.95 30.80 1rja s ARG 57 CO 0.24 0.10 0.00 0.54 -0.81 0.00 0.00 175.30 175.37 1rja n ARG 58 N -0.53 0.00 -0.77 5.12 1.74 0.38 -4.87 116.66 117.73 1rja n ARG 58 Ca 0.04 0.00 0.05 0.00 -0.77 0.00 0.00 57.85 57.17 1rja n ARG 58 Cb 0.53 0.00 0.11 0.00 -1.02 0.00 0.00 32.46 32.08 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 2.75 0.00 7.54 0.00 -1.26 -4.93 120.51 121.61 1rja n ALA 59 Ca 0.00 -2.53 0.00 0.00 0.00 0.00 0.00 53.44 50.91 1rja n ALA 59 Cb 0.00 -0.50 0.00 0.00 0.00 0.00 0.00 19.45 18.95 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 -0.50 1.62 0.00 0.00 0.00 -1.26 -5.02 105.19 100.03 1rja n GLY 60 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 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 -0.31 -0.58 0.00 -0.02 0.00 -1.26 -5.14 105.19 97.88 1rja n GLY 61 Ca 0.00 0.21 0.00 0.00 0.00 0.00 0.00 46.02 46.23 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 0.00 0.00 -4.01 1.61 0.63 0.14 -4.21 116.66 110.82 1rja n ARG 62 Ca 0.00 0.00 -0.29 0.00 -0.92 0.00 0.00 57.85 56.64 1rja n ARG 62 Cb 0.00 0.00 -0.05 0.00 0.45 0.00 0.00 32.46 32.86 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 4.00 -0.29 6.15 2.01 0.46 0.14 118.68 131.14 1rja s LEU 63 Ca 0.00 0.06 0.04 0.00 0.01 0.00 0.00 54.13 54.24 1rja s LEU 63 Cb 0.00 -2.63 0.18 0.00 0.01 0.00 0.00 46.19 43.75 1rja s LEU 63 CO 0.00 0.14 0.51 -1.38 1.01 0.00 0.00 176.35 176.63 1rja s HIS 64 N -1.52 -1.47 0.37 0.29 -3.43 0.34 0.72 115.29 110.59 1rja s HIS 64 Ca 0.32 0.73 0.21 0.00 -0.80 0.00 0.00 55.06 55.52 1rja s HIS 64 Cb -0.12 0.10 1.12 0.00 -1.43 0.00 0.00 32.58 32.25 1rja s HIS 64 CO 0.24 -1.04 1.96 -0.07 -2.00 0.00 0.00 174.74 173.83 1rja h LEU 65 N 8.07 0.00 -8.91 5.38 4.07 -1.73 -3.01 115.31 119.18 1rja h LEU 65 Ca -0.04 0.00 -0.36 0.00 0.08 0.00 0.00 57.88 57.55 1rja h LEU 65 Cb 1.16 0.00 -0.14 0.00 1.08 0.00 0.00 40.66 42.75 1rja h LEU 65 CO 0.20 0.21 -0.60 0.20 -1.08 0.00 0.00 178.44 177.38 1rja s ASN 66 N -6.50 1.25 0.00 -0.43 -0.87 -1.26 -4.67 114.94 102.47 1rja s ASN 66 Ca -0.03 -1.43 0.25 0.00 -1.57 0.00 0.00 52.86 50.08 1rja s ASN 66 Cb 0.13 0.24 1.08 0.00 -0.02 0.00 0.00 41.25 42.68 1rja s ASN 66 CO 0.65 -0.78 1.79 -0.62 -2.57 0.00 0.00 177.10 175.57 1rja n GLU 67 N -0.49 0.05 -0.40 -0.60 1.02 -1.26 -2.93 120.64 116.02 1rja n GLU 67 Ca 0.00 0.07 0.08 0.00 -0.02 0.00 0.00 57.16 57.30 1rja n GLU 67 Cb 0.66 -1.50 0.24 0.00 -0.02 0.00 0.00 31.44 30.82 1rja n GLU 67 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1rja n ALA 68 N -1.47 2.86 -3.43 0.62 0.00 -1.26 -4.96 120.51 112.87 1rja n ALA 68 Ca 0.07 -2.11 -0.12 0.00 0.00 0.00 0.00 53.44 51.27 1rja n ALA 68 Cb 0.28 -0.67 -0.12 0.00 0.00 0.00 0.00 19.45 18.94 1rja n ALA 68 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1rja s VAL 69 N -2.52 -0.02 -0.21 0.00 -7.23 -1.15 -5.06 120.40 104.21 1rja s VAL 69 Ca 0.39 0.06 -0.17 0.00 -1.81 0.00 0.00 61.98 60.45 1rja s VAL 69 Cb 0.30 -0.45 0.06 0.00 0.56 0.00 0.00 36.38 36.85 1rja s VAL 69 CO 0.10 0.02 0.54 -0.94 -0.31 0.00 0.00 175.10 174.52 1rja s SER 70 N 0.69 -0.62 -0.18 4.85 1.04 -1.26 -4.20 113.70 114.01 1rja s SER 70 Ca -0.04 1.13 -0.09 0.00 0.48 0.00 0.00 55.95 57.43 1rja s SER 70 Cb -0.06 1.09 0.07 0.00 0.10 0.00 0.00 66.02 67.22 1rja s SER 70 CO -0.04 -0.20 0.42 -0.36 0.98 0.00 0.00 173.24 174.04 1rja s PHE 71 N 0.75 -0.66 0.15 5.02 0.40 0.22 -4.94 117.98 118.92 1rja s PHE 71 Ca -0.04 1.36 0.09 0.00 -0.60 0.00 0.00 56.93 57.75 1rja s PHE 71 Cb -0.05 0.28 0.54 0.00 0.51 0.00 0.00 43.02 44.30 1rja s PHE 71 CO -0.05 -0.38 0.61 1.47 0.70 0.00 0.00 175.22 177.57 1rja n LEU 72 N 4.51 0.12 -4.06 -0.37 -0.00 -1.26 0.17 117.00 116.11 1rja n LEU 72 Ca -0.20 0.61 -0.14 0.00 -0.00 0.00 0.00 56.01 56.28 1rja n LEU 72 Cb 0.54 -0.30 -0.04 0.00 -0.00 0.00 0.00 43.42 43.62 1rja n LEU 72 CO 0.06 -0.68 0.17 -0.55 -0.00 0.00 0.00 177.39 176.39 1rja s SER 73 N -4.71 0.71 -0.06 1.45 0.15 -1.26 0.25 113.70 110.23 1rja s SER 73 Ca -0.03 -1.39 -0.15 0.00 0.70 0.00 0.00 55.95 55.08 1rja s SER 73 Cb 0.13 0.66 -0.10 0.00 -1.71 0.00 0.00 66.02 65.00 1rja s SER 73 CO 0.31 -1.30 0.58 -0.07 1.20 0.00 0.00 173.24 173.95 1rja h LEU 74 N 2.13 -0.23 -0.96 3.45 3.38 -1.95 0.28 115.31 121.41 1rja h LEU 74 Ca -0.28 -0.19 0.30 0.00 0.09 0.00 0.00 57.88 57.80 1rja h LEU 74 Cb 1.24 0.06 -0.15 0.00 0.09 0.00 0.00 40.66 41.90 1rja h LEU 74 CO 0.39 0.30 0.40 1.55 0.09 0.00 0.00 178.44 181.17 1rja h PRO 75 N -1.00 0.20 0.08 1.13 0.13 -1.98 1.60 132.00 132.16 1rja h PRO 75 Ca -0.03 -0.01 -0.25 0.00 -0.87 0.00 0.00 66.00 64.84 1rja h PRO 75 Cb 0.40 -0.05 0.00 0.00 0.13 0.00 0.00 31.00 31.48 1rja h PRO 75 CO 0.04 0.13 -1.13 0.93 -0.23 0.00 0.00 178.00 177.75 1rja h GLU 76 N 0.21 0.27 0.94 0.86 4.39 -1.95 -2.93 114.58 116.36 1rja h GLU 76 Ca 0.68 -0.40 -0.05 0.00 0.34 0.00 0.00 59.36 59.93 1rja h GLU 76 Cb 1.53 0.14 0.01 0.00 -0.10 0.00 0.00 28.75 30.33 1rja h GLU 76 CO -0.68 1.15 -0.45 1.25 -1.16 0.00 0.00 179.01 179.13 1rja h LEU 77 N 0.10 -1.06 -1.60 1.33 6.46 0.55 -2.11 115.31 118.98 1rja h LEU 77 Ca -0.11 0.04 0.28 0.00 -0.12 0.00 0.00 57.88 57.98 1rja h LEU 77 Cb 1.84 0.28 -0.08 0.00 -0.73 0.00 0.00 40.66 41.97 1rja h LEU 77 CO 0.18 -0.74 0.71 0.58 -0.62 0.00 0.00 178.44 178.55 1rja h VAL 78 N -1.29 0.50 -0.95 1.05 2.07 0.92 0.80 116.25 119.35 1rja h VAL 78 Ca -0.13 -0.09 0.12 0.00 0.82 0.00 0.00 66.70 67.43 1rja h VAL 78 Cb 0.96 0.23 -0.08 0.00 -1.52 0.00 0.00 31.29 30.88 1rja h VAL 78 CO 0.21 0.05 0.61 -1.13 0.02 0.00 0.00 177.57 177.32 1rja h ASN 79 N 0.25 0.83 0.80 0.57 -0.73 -1.19 0.37 115.58 116.48 1rja h ASN 79 Ca 0.57 0.04 -0.24 0.00 1.87 0.00 0.00 56.30 58.54 1rja h ASN 79 Cb 1.72 -0.13 -0.03 0.00 0.27 0.00 0.00 38.32 40.15 1rja h ASN 79 CO -0.19 0.44 -1.24 0.10 -0.37 0.00 0.00 177.43 176.17 1rja h TYR 80 N 0.89 0.06 -0.02 0.67 -0.00 0.82 -3.05 116.97 116.34 1rja h TYR 80 Ca 0.47 -0.04 -0.05 0.00 0.00 0.00 0.00 58.73 59.10 1rja h TYR 80 Cb 0.54 -0.00 -0.01 0.00 0.00 0.00 0.00 36.73 37.26 1rja h TYR 80 CO -0.00 1.04 -0.23 0.45 -0.00 0.00 0.00 178.16 179.42 1rja h HIS 81 N 0.01 0.04 -0.02 0.10 3.86 0.33 0.43 115.15 119.90 1rja h HIS 81 Ca -0.11 -0.01 -0.26 0.00 -1.16 0.00 0.00 60.37 58.84 1rja h HIS 81 Cb 1.86 -0.01 0.02 0.00 1.06 0.00 0.00 27.41 30.34 1rja h HIS 81 CO 0.01 0.27 -1.00 -0.09 0.86 0.00 0.00 177.93 177.98 1rja h ARG 82 N 0.04 0.69 0.29 2.45 2.43 -0.37 -3.21 114.38 116.69 1rja h ARG 82 Ca 0.01 -0.71 -0.01 0.00 -0.81 0.00 0.00 59.98 58.45 1rja h ARG 82 Cb 0.43 0.19 0.00 0.00 -0.42 0.00 0.00 29.97 30.18 1rja h ARG 82 CO 0.03 1.30 -0.14 0.00 -1.51 0.00 0.00 179.97 179.65 1rja h ALA 83 N 0.46 -0.64 -2.70 2.80 0.00 -1.34 -3.41 119.26 114.44 1rja h ALA 83 Ca -0.11 -0.08 -0.64 0.00 0.00 0.00 0.00 54.91 54.07 1rja h ALA 83 Cb 1.64 0.15 -0.07 0.00 0.00 0.00 0.00 17.79 19.51 1rja h ALA 83 CO 0.19 -0.61 -0.38 -0.65 0.00 0.00 0.00 179.25 177.80 1rja s GLN 84 N -3.05 3.67 -0.41 0.00 -1.52 0.15 -4.99 119.66 113.51 1rja s GLN 84 Ca -0.06 0.06 0.01 0.00 -1.95 0.00 0.00 55.36 53.43 1rja s GLN 84 Cb 0.01 -3.22 0.45 0.00 -0.22 0.00 0.00 33.01 30.03 1rja s GLN 84 CO 0.17 0.70 1.83 0.43 -0.25 0.00 0.00 175.29 178.17 1rja n SER 85 N 2.07 4.90 -4.64 5.90 7.64 -1.26 -3.95 113.62 124.27 1rja n SER 85 Ca -0.17 -3.32 -0.49 0.00 1.01 0.00 0.00 58.87 55.89 1rja n SER 85 Cb 0.54 -0.85 -0.05 0.00 -1.01 0.00 0.00 64.21 62.83 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 -0.62 3.10 -4.36 -3.43 0.00 -1.26 -2.44 117.00 108.00 1rja n LEU 86 Ca 0.47 0.84 -0.39 0.00 0.00 0.00 0.00 56.01 56.93 1rja n LEU 86 Cb 1.12 -1.34 -0.08 0.00 0.00 0.00 0.00 43.42 43.12 1rja n LEU 86 CO 0.52 -0.25 -0.21 -1.54 0.00 0.00 0.00 177.39 175.91 1rja n SER 87 N 7.41 -1.25 -3.85 1.96 3.41 -1.26 -4.91 113.62 115.14 1rja n SER 87 Ca 0.27 -1.19 -0.13 0.00 -0.26 0.00 0.00 58.87 57.56 1rja n SER 87 Cb 0.28 -1.51 -0.14 0.00 -0.26 0.00 0.00 64.21 62.57 1rja n SER 87 CO 0.00 0.00 0.00 -2.28 -0.16 0.00 0.00 175.04 172.60 1rja s HIS 88 N -3.34 -0.01 -1.05 7.33 5.04 -1.02 -4.93 115.29 117.30 1rja s HIS 88 Ca 0.65 0.06 -0.24 0.00 -1.54 0.00 0.00 55.06 53.99 1rja s HIS 88 Cb -0.38 -0.04 -0.09 0.00 0.04 0.00 0.00 32.58 32.11 1rja s HIS 88 CO 0.97 -0.02 2.00 0.20 -2.34 0.00 0.00 174.74 175.54 1rja s GLY 89 N 0.22 -0.06 0.11 1.59 0.00 -1.26 -4.59 107.32 103.32 1rja s GLY 89 Ca -0.02 -1.75 0.00 0.00 0.00 0.00 0.00 44.72 42.95 1rja s GLY 89 CO -0.01 3.68 0.00 1.04 0.00 0.00 0.00 173.10 177.81 1rja n LEU 90 N 15.23 -3.33 -4.64 0.66 4.32 -1.26 -3.81 117.00 124.18 1rja n LEU 90 Ca 0.43 0.98 -0.45 0.00 -0.02 0.00 0.00 56.01 56.95 1rja n LEU 90 Cb 0.46 -0.42 -0.03 0.00 -1.62 0.00 0.00 43.42 41.82 1rja n LEU 90 CO 0.63 -0.23 0.88 0.54 -1.22 0.00 0.00 177.39 177.99 1rja n ARG 91 N -0.10 1.78 -1.57 3.23 1.74 -1.26 -4.80 116.66 115.67 1rja n ARG 91 Ca 0.00 0.63 -0.38 0.00 -0.77 0.00 0.00 57.85 57.33 1rja n ARG 91 Cb 0.00 -2.21 -0.03 0.00 -1.02 0.00 0.00 32.46 29.20 1rja n ARG 91 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1rja s LEU 92 N 0.11 3.42 0.00 0.55 1.02 -1.21 -4.53 118.68 118.03 1rja s LEU 92 Ca 0.66 1.34 0.00 0.00 0.02 0.00 0.00 54.13 56.16 1rja s LEU 92 Cb -0.69 -2.82 0.00 0.00 0.02 0.00 0.00 46.19 42.70 1rja s LEU 92 CO 0.53 -2.60 0.00 0.00 0.02 0.00 0.00 176.35 174.30 1rja n ALA 93 N 14.63 0.00 -2.39 4.21 0.00 -0.99 -4.38 120.51 131.60 1rja n ALA 93 Ca 0.35 -0.01 -0.25 0.00 0.00 0.00 0.00 53.44 53.53 1rja n ALA 93 Cb 0.52 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.94 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 -4.46 4.18 0.34 0.00 0.00 -1.26 -3.31 121.76 117.25 1rja s ALA 94 Ca 0.00 -1.51 -0.13 0.00 0.00 0.00 0.00 51.96 50.33 1rja s ALA 94 Cb 0.00 -0.68 -0.08 0.00 0.00 0.00 0.00 23.12 22.36 1rja s ALA 94 CO 0.00 -0.33 0.72 -1.25 0.00 0.00 0.00 175.76 174.90 1rja s PRO 95 N -4.16 3.89 1.22 0.00 0.04 -1.16 -1.74 135.00 133.10 1rja s PRO 95 Ca 0.37 0.54 -0.17 0.00 0.04 0.00 0.00 61.00 61.78 1rja s PRO 95 Cb -0.01 -2.45 0.29 0.00 0.04 0.00 0.00 34.50 32.38 1rja s PRO 95 CO 0.22 0.11 1.02 0.00 0.04 0.00 0.00 177.00 178.39 1rja n ARG 97 N -4.98 0.00 -0.07 0.00 3.00 -1.26 -4.98 116.66 108.37 1rja n ARG 97 Ca 0.07 0.00 0.01 0.00 -0.01 0.00 0.00 57.85 57.92 1rja n ARG 97 Cb 0.57 -0.76 -0.00 0.00 0.00 0.00 0.00 32.46 32.27 1rja n ARG 97 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 1rja n LYS 98 N -2.23 -0.14 -1.21 5.56 4.81 -1.26 -4.05 118.16 119.65 1rja n LYS 98 Ca 0.00 0.09 -0.24 0.00 -0.87 0.00 0.00 58.31 57.30 1rja n LYS 98 Cb 0.32 -0.17 0.17 0.00 0.02 0.00 0.00 35.03 35.37 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 -1.49 2.89 -0.50 5.64 -0.00 -1.26 -4.80 115.22 115.69 1rja n HIS 99 Ca 0.00 -2.00 0.00 0.00 0.46 0.00 0.00 57.72 56.18 1rja n HIS 99 Cb 0.03 -0.97 0.00 0.00 -0.12 0.00 0.00 29.99 28.93 1rja n HIS 99 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19