#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 0.50 -0.02 1.43 4.07 -1.26 -5.03 120.64 120.33 1rja n GLU 2 Ca 0.00 -1.43 -0.20 0.00 -0.06 0.00 0.00 57.16 55.47 1rja n GLU 2 Cb 0.00 -0.99 -0.14 0.00 -0.06 0.00 0.00 31.44 30.26 1rja n GLU 2 CO 0.00 0.00 0.00 -0.35 -0.06 0.00 0.00 177.13 176.72 1rja n PRO 3 N 1.98 0.73 -1.94 5.31 -0.04 -1.26 -0.68 135.00 139.10 1rja n PRO 3 Ca 0.09 0.24 -0.01 0.00 -0.04 0.00 0.00 63.50 63.79 1rja n PRO 3 Cb 0.64 -1.68 -0.01 0.00 -0.04 0.00 0.00 33.50 32.41 1rja n PRO 3 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 1rja n TRP 4 N -3.40 -1.58 -2.56 0.54 5.03 -1.26 -3.28 117.44 110.93 1rja n TRP 4 Ca -0.33 0.78 -0.42 0.00 3.03 0.00 0.00 57.50 60.56 1rja n TRP 4 Cb 1.04 -2.45 -0.03 0.00 -1.03 0.00 0.00 31.31 28.84 1rja n TRP 4 CO 0.00 0.00 0.00 -0.59 -0.03 0.00 0.00 177.69 177.07 1rja s PHE 5 N -0.50 3.54 -0.31 -5.99 -0.71 -1.26 -2.91 117.98 109.85 1rja s PHE 5 Ca -0.04 1.49 -0.02 0.00 -1.04 0.00 0.00 56.93 57.32 1rja s PHE 5 Cb 0.00 -3.28 0.10 0.00 -1.21 0.00 0.00 43.02 38.64 1rja s PHE 5 CO 0.30 -0.68 0.12 -0.06 -1.34 0.00 0.00 175.22 173.56 1rja s PHE 6 N 1.02 1.05 -1.28 3.49 0.08 0.48 -4.89 117.98 117.93 1rja s PHE 6 Ca 0.55 -1.38 0.05 0.00 0.12 0.00 0.00 56.93 56.27 1rja s PHE 6 Cb -0.26 -1.32 0.20 0.00 -0.57 0.00 0.00 43.02 41.08 1rja s PHE 6 CO 0.29 -0.85 0.96 0.41 -0.10 0.00 0.00 175.22 175.92 1rja n GLY 7 N 4.93 1.11 0.00 4.36 0.00 -1.26 -3.47 105.19 110.86 1rja n GLY 7 Ca -0.03 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.47 4.00 0.39 0.00 -4.36 -1.23 -5.04 121.20 114.49 1rja s ILE 9 Ca 0.00 1.75 -0.05 0.00 -0.26 0.00 0.00 60.65 62.09 1rja s ILE 9 Cb 0.00 -4.12 -0.05 0.00 1.25 0.00 0.00 42.46 39.55 1rja s ILE 9 CO 0.00 0.32 0.68 -0.55 0.24 0.00 0.00 174.94 175.62 1rja s SER 10 N -0.25 6.37 0.53 4.36 0.15 -1.26 -4.76 113.70 118.84 1rja s SER 10 Ca 0.48 0.82 0.28 0.00 0.70 0.00 0.00 55.95 58.23 1rja s SER 10 Cb -0.28 -2.19 1.44 0.00 -1.71 0.00 0.00 66.02 63.27 1rja s SER 10 CO 0.34 -0.39 1.95 -0.09 1.20 0.00 0.00 173.24 176.25 1rja h ARG 11 N 0.91 0.00 -0.39 5.44 2.43 -1.96 0.27 114.38 121.07 1rja h ARG 11 Ca -0.48 0.00 -0.09 0.00 -0.81 0.00 0.00 59.98 58.60 1rja h ARG 11 Cb 1.20 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.73 1rja h ARG 11 CO 0.63 0.00 -0.13 0.66 -1.51 0.00 0.00 179.97 179.62 1rja h SER 12 N 0.00 0.70 0.12 -3.80 4.64 -2.00 -2.78 113.55 110.42 1rja h SER 12 Ca 0.32 -0.21 -0.01 0.00 -0.47 0.00 0.00 61.79 61.43 1rja h SER 12 Cb 1.31 -0.19 0.00 0.00 -0.31 0.00 0.00 62.40 63.21 1rja h SER 12 CO -0.00 0.85 -0.06 -0.33 -0.87 0.00 0.00 176.83 176.42 1rja h GLU 13 N 0.64 -0.15 -0.49 4.77 5.08 -0.86 -3.08 114.58 120.49 1rja h GLU 13 Ca 0.11 0.01 0.14 0.00 -1.00 0.00 0.00 59.36 58.62 1rja h GLU 13 Cb 0.59 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.85 1rja h GLU 13 CO 0.04 0.26 0.59 0.00 -1.00 0.00 0.00 179.01 178.90 1rja h ALA 14 N -0.48 2.21 -0.00 3.43 0.00 -1.40 1.98 119.26 125.00 1rja h ALA 14 Ca -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 1rja h ALA 14 Cb 0.48 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.31 1rja h ALA 14 CO 0.03 -0.84 -0.05 0.28 0.00 0.00 0.00 179.25 178.67 1rja h VAL 15 N 0.00 1.62 0.00 0.00 2.07 -1.53 -2.12 116.25 116.29 1rja h VAL 15 Ca 0.23 -1.88 0.00 0.00 0.82 0.00 0.00 66.70 65.87 1rja h VAL 15 Cb 1.41 2.88 0.00 0.00 -1.52 0.00 0.00 31.29 34.06 1rja h VAL 15 CO -0.00 0.49 -0.26 0.03 0.02 0.00 0.00 177.57 177.85 1rja h ARG 16 N -0.74 0.00 0.07 1.57 3.08 -0.82 -3.04 114.38 114.50 1rja h ARG 16 Ca -0.01 0.00 -0.14 0.00 0.07 0.00 0.00 59.98 59.90 1rja h ARG 16 Cb 0.83 0.00 0.02 0.00 0.08 0.00 0.00 29.97 30.90 1rja h ARG 16 CO 0.01 0.00 -0.61 -0.09 -1.07 0.00 0.00 179.97 178.21 1rja h ARG 17 N 0.00 0.28 -0.38 0.04 2.43 0.30 -1.84 114.38 115.20 1rja h ARG 17 Ca 0.00 -0.40 -0.09 0.00 -0.81 0.00 0.00 59.98 58.68 1rja h ARG 17 Cb 0.88 0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 30.56 1rja h ARG 17 CO 0.00 1.15 -0.12 -0.07 -1.51 0.00 0.00 179.97 179.41 1rja h LEU 18 N -0.38 0.76 -0.52 3.80 -0.00 -1.48 -2.79 115.31 114.70 1rja h LEU 18 Ca -0.10 -0.38 0.00 0.00 -0.00 0.00 0.00 57.88 57.40 1rja h LEU 18 Cb 1.42 -0.21 0.00 0.00 -0.00 0.00 0.00 40.66 41.87 1rja h LEU 18 CO 0.12 0.97 0.00 0.06 -0.00 0.00 0.00 178.44 179.58 1rja h GLN 19 N 0.55 0.00 -6.17 1.13 -0.00 -1.65 -3.41 115.11 105.57 1rja h GLN 19 Ca 0.09 0.00 -0.30 0.00 -0.00 0.00 0.00 58.65 58.44 1rja h GLN 19 Cb 0.65 0.00 0.16 0.00 -0.00 0.00 0.00 27.48 28.29 1rja h GLN 19 CO 0.04 0.00 -0.71 0.00 -0.00 0.00 0.00 178.83 178.16 1rja n ALA 20 N -1.87 -1.92 0.53 0.06 0.00 -0.69 -4.83 120.51 111.79 1rja n ALA 20 Ca 0.03 -1.11 0.05 0.00 0.00 0.00 0.00 53.44 52.41 1rja n ALA 20 Cb 0.34 -1.00 0.18 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 -1.35 2.28 0.00 0.00 1.02 -1.26 -3.40 120.64 117.92 1rja n GLU 21 Ca 0.04 -1.40 0.11 0.00 -0.02 0.00 0.00 57.16 55.88 1rja n GLU 21 Cb 0.45 -1.53 0.02 0.00 -0.02 0.00 0.00 31.44 30.36 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 0.76 -0.89 3.29 0.62 0.00 -1.26 -4.87 105.19 102.84 1rja n GLY 22 Ca 0.13 -0.53 -0.34 0.00 0.00 0.00 0.00 46.02 45.28 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 -2.89 3.90 -0.92 1.61 -0.87 -1.22 -4.28 114.94 110.27 1rja s ASN 23 Ca 0.11 -0.43 0.00 0.00 -1.57 0.00 0.00 52.86 50.98 1rja s ASN 23 Cb 0.17 -1.62 0.31 0.00 -0.02 0.00 0.00 41.25 40.09 1rja s ASN 23 CO 0.76 0.06 1.48 0.00 -2.57 0.00 0.00 177.10 176.83 1rja n ALA 24 N 4.22 5.41 -1.70 0.60 0.00 -1.26 -4.90 120.51 122.88 1rja n ALA 24 Ca -0.19 -4.70 0.00 0.00 0.00 0.00 0.00 53.44 48.56 1rja n ALA 24 Cb 0.51 -1.84 0.00 0.00 0.00 0.00 0.00 19.45 18.13 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 0.34 -5.27 0.00 0.00 -2.24 -1.26 -4.66 114.28 101.19 1rja n THR 25 Ca 0.37 2.42 0.00 0.00 -2.27 0.00 0.00 64.05 64.57 1rja n THR 25 Cb 0.32 -3.32 0.00 0.00 -2.10 0.00 0.00 70.33 65.22 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 -0.81 2.89 3.66 3.38 0.00 0.04 -4.52 105.19 109.83 1rja n GLY 26 Ca 0.00 0.00 -0.60 0.00 0.00 0.00 0.00 46.02 45.42 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 -0.28 -1.31 -2.34 4.61 0.00 -1.24 -3.04 120.51 116.91 1rja n ALA 27 Ca 0.00 0.48 -0.17 0.00 0.00 0.00 0.00 53.44 53.75 1rja n ALA 27 Cb 0.00 -2.02 -0.10 0.00 0.00 0.00 0.00 19.45 17.32 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 2.14 1.60 -0.21 0.00 -0.71 -0.90 -1.49 117.98 118.41 1rja s PHE 28 Ca 0.96 -0.85 -0.20 0.00 -1.04 0.00 0.00 56.93 55.81 1rja s PHE 28 Cb -1.21 -0.90 0.06 0.00 -1.21 0.00 0.00 43.02 39.76 1rja s PHE 28 CO 0.65 0.05 0.57 -0.48 -1.34 0.00 0.00 175.22 174.67 1rja s LEU 29 N -3.31 -0.17 -0.29 -1.99 -0.00 -0.75 -2.02 118.68 110.15 1rja s LEU 29 Ca 0.27 1.13 -0.07 0.00 -0.00 0.00 0.00 54.13 55.46 1rja s LEU 29 Cb 0.05 1.95 0.00 0.00 -0.00 0.00 0.00 46.19 48.19 1rja s LEU 29 CO 0.08 -0.20 0.08 -0.63 -0.00 0.00 0.00 176.35 175.68 1rja s ILE 30 N 0.27 4.08 0.43 1.48 -1.09 -1.14 -1.98 121.20 123.25 1rja s ILE 30 Ca -0.00 -0.58 0.01 0.00 -2.23 0.00 0.00 60.65 57.85 1rja s ILE 30 Cb -0.04 -3.07 0.01 0.00 -1.58 0.00 0.00 42.46 37.79 1rja s ILE 30 CO 0.01 0.12 0.10 -2.11 -1.23 0.00 0.00 174.94 171.83 1rja n ARG 31 N 4.89 0.94 -3.05 2.79 1.85 0.21 0.18 116.66 124.46 1rja n ARG 31 Ca -0.15 -3.00 -0.37 0.00 -1.00 0.00 0.00 57.85 53.34 1rja n ARG 31 Cb 0.49 0.67 -0.06 0.00 -1.05 0.00 0.00 32.46 32.51 1rja n ARG 31 CO 0.00 0.00 0.00 0.14 -0.01 0.00 0.00 177.63 177.76 1rja s VAL 32 N -2.44 4.51 -0.76 8.89 -7.23 -1.24 -0.04 120.40 122.08 1rja s VAL 32 Ca 0.07 1.39 -0.24 0.00 -1.81 0.00 0.00 61.98 61.39 1rja s VAL 32 Cb -0.01 -3.90 -0.16 0.00 0.56 0.00 0.00 36.38 32.87 1rja s VAL 32 CO 0.05 0.23 2.41 -1.54 -0.31 0.00 0.00 175.10 175.93 1rja n SER 33 N 0.78 1.22 0.31 4.85 3.41 -1.06 -4.42 113.62 118.72 1rja n SER 33 Ca -0.02 -0.83 0.20 0.00 -0.26 0.00 0.00 58.87 57.96 1rja n SER 33 Cb 0.51 -1.36 1.00 0.00 -0.26 0.00 0.00 64.21 64.10 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 14.45 0.00 0.00 4.33 5.08 -1.93 -3.34 114.58 133.17 1rja h GLU 34 Ca -0.07 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.28 1rja h GLU 34 Cb 1.14 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.39 1rja h GLU 34 CO 1.20 0.01 -0.21 1.63 -1.00 0.00 0.00 179.01 180.65 1rja n LYS 35 N -3.17 0.03 0.00 2.33 4.76 -1.26 -5.08 118.16 115.77 1rja n LYS 35 Ca -0.02 0.01 0.00 0.00 -2.87 0.00 0.00 58.31 55.43 1rja n LYS 35 Cb 0.16 -0.55 0.00 0.00 -1.84 0.00 0.00 35.03 32.80 1rja n LYS 35 CO 0.00 0.00 0.00 -2.30 -1.37 0.00 0.00 177.40 173.73 1rja n PRO 36 N -3.48 -0.59 -4.10 1.97 -0.02 -1.25 -5.04 135.00 122.49 1rja n PRO 36 Ca -0.01 0.00 -0.18 0.00 -2.02 0.00 0.00 63.50 61.29 1rja n PRO 36 Cb 0.10 0.00 -0.16 0.00 -0.02 0.00 0.00 33.50 33.43 1rja n PRO 36 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 1rja s SER 37 N -1.87 0.67 -1.58 2.55 1.04 -1.26 -4.81 113.70 108.44 1rja s SER 37 Ca 0.00 -0.09 -0.15 0.00 0.48 0.00 0.00 55.95 56.19 1rja s SER 37 Cb 0.00 -0.26 0.10 0.00 0.10 0.00 0.00 66.02 65.97 1rja s SER 37 CO 0.00 -0.03 0.92 0.00 0.98 0.00 0.00 173.24 175.12 1rja n ALA 38 N 3.71 -1.30 -3.17 5.32 0.00 -1.26 -4.93 120.51 118.88 1rja n ALA 38 Ca -0.22 0.13 0.00 0.00 0.00 0.00 0.00 53.44 53.35 1rja n ALA 38 Cb 0.53 -4.16 0.00 0.00 0.00 0.00 0.00 19.45 15.82 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 -2.79 0.40 -3.80 0.00 8.00 -1.26 -4.52 116.55 112.57 1rja n ASP 39 Ca 0.04 -0.85 -0.13 0.00 0.71 0.00 0.00 54.79 54.56 1rja n ASP 39 Cb 0.52 0.00 -0.15 0.00 -0.02 0.00 0.00 41.12 41.47 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 -1.62 -0.04 -0.19 1.24 1.51 -0.39 -2.55 117.35 115.31 1rja s TYR 40 Ca 0.00 0.20 -0.08 0.00 -1.01 0.00 0.00 57.07 56.18 1rja s TYR 40 Cb 0.00 -0.10 -0.04 0.00 -0.11 0.00 0.00 41.96 41.71 1rja s TYR 40 CO 0.00 -0.08 0.09 0.14 -1.11 0.00 0.00 175.55 174.59 1rja s VAL 41 N 0.66 5.00 -0.09 0.71 -7.23 0.94 0.22 120.40 120.60 1rja s VAL 41 Ca -0.05 0.04 -0.02 0.00 -1.81 0.00 0.00 61.98 60.14 1rja s VAL 41 Cb -0.07 -3.27 -0.03 0.00 0.56 0.00 0.00 36.38 33.57 1rja s VAL 41 CO -0.02 0.45 -0.00 -0.22 -0.31 0.00 0.00 175.10 175.00 1rja s LEU 42 N 0.36 3.55 0.17 1.32 2.96 0.21 -0.62 118.68 126.62 1rja s LEU 42 Ca 0.05 0.11 0.06 0.00 -0.22 0.00 0.00 54.13 54.13 1rja s LEU 42 Cb -0.12 -1.82 -0.04 0.00 0.50 0.00 0.00 46.19 44.71 1rja s LEU 42 CO -0.01 0.35 -0.13 -0.94 -1.32 0.00 0.00 176.35 174.31 1rja s SER 43 N -0.72 2.20 -0.14 3.68 1.04 -0.84 0.25 113.70 119.17 1rja s SER 43 Ca 0.11 -1.00 -0.14 0.00 0.48 0.00 0.00 55.95 55.41 1rja s SER 43 Cb -0.12 -0.08 0.04 0.00 0.10 0.00 0.00 66.02 65.96 1rja s SER 43 CO 0.02 -0.23 0.39 0.54 0.98 0.00 0.00 173.24 174.94 1rja s VAL 44 N -3.05 0.00 -0.67 5.02 0.11 -0.51 -1.82 120.40 119.49 1rja s VAL 44 Ca 0.19 -0.01 0.18 0.00 -2.93 0.00 0.00 61.98 59.41 1rja s VAL 44 Cb 0.00 -0.55 0.18 0.00 -1.53 0.00 0.00 36.38 34.48 1rja s VAL 44 CO 0.04 -0.00 1.55 -1.14 -3.33 0.00 0.00 175.10 172.22 1rja n ARG 45 N 2.84 0.10 0.00 1.54 0.63 -0.55 -0.09 116.66 121.12 1rja n ARG 45 Ca -0.13 0.40 0.00 0.00 -0.92 0.00 0.00 57.85 57.20 1rja n ARG 45 Cb 0.57 -1.72 0.00 0.00 0.45 0.00 0.00 32.46 31.76 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 -0.08 -1.24 -0.14 116.55 119.31 1rja n ASP 46 Ca 0.02 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.30 1rja n ASP 46 Cb 0.16 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.62 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 -0.78 114.28 123.08 1rja n THR 47 Ca 0.00 -0.38 0.00 0.00 -3.05 0.00 0.00 64.05 60.62 1rja n THR 47 Cb 0.00 1.06 0.00 0.00 -1.55 0.00 0.00 70.33 69.84 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 -0.55 0.00 -4.03 1.09 6.02 0.80 -4.88 117.38 115.83 1rja n GLN 48 Ca 0.00 0.00 -0.32 0.00 -0.01 0.00 0.00 57.00 56.67 1rja n GLN 48 Cb 0.02 0.00 -0.06 0.00 1.02 0.00 0.00 30.24 31.22 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 0.00 3.70 -0.14 -1.58 0.00 -1.09 -4.73 121.76 117.92 1rja s ALA 49 Ca 0.00 -0.88 -0.27 0.00 0.00 0.00 0.00 51.96 50.81 1rja s ALA 49 Cb 0.00 -1.64 -0.01 0.00 0.00 0.00 0.00 23.12 21.47 1rja s ALA 49 CO 0.00 0.73 0.91 0.08 0.00 0.00 0.00 175.76 177.48 1rja s VAL 50 N -1.30 4.84 -0.34 0.00 1.01 -1.26 -3.72 120.40 119.63 1rja s VAL 50 Ca 0.27 1.82 -0.02 0.00 0.00 0.00 0.00 61.98 64.05 1rja s VAL 50 Cb -0.12 -4.22 0.08 0.00 0.00 0.00 0.00 36.38 32.11 1rja s VAL 50 CO 0.18 0.02 0.08 -0.13 0.00 0.00 0.00 175.10 175.26 1rja s ARG 51 N 2.06 2.20 0.56 2.72 0.52 0.87 -4.91 118.95 122.97 1rja s ARG 51 Ca 0.43 -1.52 -0.07 0.00 -0.52 0.00 0.00 55.73 54.05 1rja s ARG 51 Cb -0.17 -3.34 -0.02 0.00 0.52 0.00 0.00 34.95 31.94 1rja s ARG 51 CO 0.15 -0.82 0.90 -1.01 0.02 0.00 0.00 175.30 174.54 1rja s HIS 52 N 1.19 3.47 0.06 -0.53 3.76 -1.26 -1.42 115.29 120.56 1rja s HIS 52 Ca 0.01 0.89 -0.17 0.00 -0.15 0.00 0.00 55.06 55.64 1rja s HIS 52 Cb -0.21 -2.58 0.03 0.00 1.11 0.00 0.00 32.58 30.93 1rja s HIS 52 CO -0.03 -0.60 0.39 0.71 -0.85 0.00 0.00 174.74 174.37 1rja s TYR 53 N -2.96 -0.22 -0.36 1.40 2.02 0.70 -4.89 117.35 113.03 1rja s TYR 53 Ca 0.52 0.11 -0.11 0.00 -0.37 0.00 0.00 57.07 57.22 1rja s TYR 53 Cb -0.11 0.20 0.02 0.00 -0.40 0.00 0.00 41.96 41.68 1rja s TYR 53 CO 0.47 -0.59 0.20 0.21 -1.57 0.00 0.00 175.55 174.27 1rja s LYS 54 N -2.77 2.93 -0.64 -0.62 2.20 -1.26 0.64 119.74 120.21 1rja s LYS 54 Ca -0.03 -1.01 -0.19 0.00 -0.36 0.00 0.00 55.97 54.37 1rja s LYS 54 Cb -0.00 -3.70 0.11 0.00 -1.51 0.00 0.00 37.83 32.73 1rja s LYS 54 CO -0.05 -0.64 0.79 0.42 -0.36 0.00 0.00 175.35 175.51 1rja s ILE 55 N 1.56 4.76 0.25 5.43 1.01 0.60 -4.14 121.20 130.67 1rja s ILE 55 Ca 0.02 -1.00 -0.21 0.00 0.00 0.00 0.00 60.65 59.47 1rja s ILE 55 Cb -0.19 -4.55 -0.09 0.00 0.01 0.00 0.00 42.46 37.65 1rja s ILE 55 CO 0.07 -1.22 0.78 0.86 0.00 0.00 0.00 174.94 175.42 1rja s TRP 56 N 2.83 3.66 0.39 3.97 -0.00 -1.15 -1.26 118.94 127.37 1rja s TRP 56 Ca 0.15 1.48 -0.02 0.00 -0.00 0.00 0.00 56.10 57.71 1rja s TRP 56 Cb -0.21 -2.69 -0.04 0.00 -0.00 0.00 0.00 33.47 30.54 1rja s TRP 56 CO 0.05 0.30 0.64 0.50 -0.00 0.00 0.00 176.95 178.44 1rja s ARG 57 N -2.00 3.53 -0.30 5.86 3.52 -1.26 -0.52 118.95 127.78 1rja s ARG 57 Ca 0.45 -0.09 0.09 0.00 -0.13 0.00 0.00 55.73 56.04 1rja s ARG 57 Cb -0.17 -2.56 0.68 0.00 -1.56 0.00 0.00 34.95 31.35 1rja s ARG 57 CO 0.22 0.03 1.72 0.54 -0.81 0.00 0.00 175.30 177.00 1rja n ARG 58 N -1.83 3.48 -1.89 5.12 1.74 0.16 -4.88 116.66 118.54 1rja n ARG 58 Ca -0.02 -2.80 -0.14 0.00 -0.77 0.00 0.00 57.85 54.12 1rja n ARG 58 Cb 0.55 -2.14 -0.03 0.00 -1.02 0.00 0.00 32.46 29.82 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 -0.12 -0.47 -1.80 7.54 0.00 -1.26 -4.61 120.51 119.79 1rja n ALA 59 Ca 0.38 0.17 -0.03 0.00 0.00 0.00 0.00 53.44 53.96 1rja n ALA 59 Cb 1.31 -1.52 -0.02 0.00 0.00 0.00 0.00 19.45 19.22 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 -0.53 -0.01 1.42 0.00 0.00 -1.26 -5.07 105.19 99.74 1rja n GLY 60 Ca -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.86 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 -0.06 -0.76 0.00 -0.02 0.00 -1.26 -5.09 105.19 98.00 1rja n GLY 61 Ca -0.12 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.75 1rja n GLY 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1rja n ARG 62 N -0.44 0.00 -3.75 1.61 1.74 0.13 -4.18 116.66 111.78 1rja n ARG 62 Ca 0.00 0.00 -0.34 0.00 -0.77 0.00 0.00 57.85 56.74 1rja n ARG 62 Cb 0.00 0.00 -0.05 0.00 -1.02 0.00 0.00 32.46 31.39 1rja n ARG 62 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1rja s LEU 63 N 0.00 4.36 -0.29 0.55 2.01 0.50 0.36 118.68 126.17 1rja s LEU 63 Ca 0.00 0.56 0.03 0.00 0.01 0.00 0.00 54.13 54.73 1rja s LEU 63 Cb 0.00 -2.77 0.18 0.00 0.01 0.00 0.00 46.19 43.61 1rja s LEU 63 CO 0.00 0.22 0.49 -1.38 1.01 0.00 0.00 176.35 176.69 1rja s HIS 64 N -1.35 -1.37 0.44 0.29 -3.43 0.32 0.10 115.29 110.28 1rja s HIS 64 Ca 0.30 0.75 0.16 0.00 -0.80 0.00 0.00 55.06 55.46 1rja s HIS 64 Cb -0.13 0.09 1.03 0.00 -1.43 0.00 0.00 32.58 32.14 1rja s HIS 64 CO 0.18 -1.00 1.98 -0.07 -2.00 0.00 0.00 174.74 173.83 1rja h LEU 65 N 8.09 0.00 -8.59 5.38 4.07 -1.72 -3.03 115.31 119.50 1rja h LEU 65 Ca -0.07 0.00 -0.26 0.00 0.08 0.00 0.00 57.88 57.63 1rja h LEU 65 Cb 1.15 0.00 -0.13 0.00 1.08 0.00 0.00 40.66 42.76 1rja h LEU 65 CO 0.22 0.20 -0.51 0.21 -1.08 0.00 0.00 178.44 177.48 1rja s ASN 66 N -6.88 0.42 0.00 -0.43 3.84 -1.26 -4.69 114.94 105.94 1rja s ASN 66 Ca -0.04 -1.40 -0.04 0.00 0.21 0.00 0.00 52.86 51.60 1rja s ASN 66 Cb 0.15 0.45 -0.19 0.00 -0.55 0.00 0.00 41.25 41.12 1rja s ASN 66 CO 0.68 -0.94 2.79 -0.62 -2.79 0.00 0.00 177.10 176.22 1rja n GLU 67 N -0.36 1.48 0.00 0.43 4.71 -1.26 -2.79 120.64 122.84 1rja n GLU 67 Ca 0.02 -0.70 0.00 0.00 -0.01 0.00 0.00 57.16 56.47 1rja n GLU 67 Cb 0.65 -1.81 0.00 0.00 -1.01 0.00 0.00 31.44 29.26 1rja n GLU 67 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1rja n ALA 68 N 2.52 0.00 -2.30 0.62 0.00 -1.26 -4.99 120.51 115.10 1rja n ALA 68 Ca 0.30 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.34 1rja n ALA 68 Cb 0.68 0.00 0.02 0.00 0.00 0.00 0.00 19.45 20.16 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 -0.40 5.04 -2.94 0.00 0.24 -1.12 -4.99 118.33 114.15 1rja n VAL 69 Ca 0.00 -5.19 -0.41 0.00 -2.04 0.00 0.00 64.34 56.70 1rja n VAL 69 Cb 0.00 -1.45 -0.04 0.00 -1.47 0.00 0.00 33.84 30.88 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 -1.13 7.01 -0.22 -1.34 1.04 -1.25 -3.80 113.70 114.01 1rja s SER 70 Ca 0.45 1.23 -0.11 0.00 0.48 0.00 0.00 55.95 58.00 1rja s SER 70 Cb 0.29 -2.45 0.08 0.00 0.10 0.00 0.00 66.02 64.04 1rja s SER 70 CO -0.24 -0.26 0.52 -0.36 0.98 0.00 0.00 173.24 173.88 1rja s PHE 71 N 1.44 -0.84 0.08 5.02 0.08 0.29 -4.92 117.98 119.12 1rja s PHE 71 Ca 0.39 1.68 0.04 0.00 0.12 0.00 0.00 56.93 59.17 1rja s PHE 71 Cb -0.18 0.44 0.28 0.00 -0.57 0.00 0.00 43.02 42.99 1rja s PHE 71 CO 0.17 -0.45 0.33 1.47 -0.10 0.00 0.00 175.22 176.64 1rja n LEU 72 N 4.55 0.07 -4.05 -0.37 -0.00 -1.26 0.19 117.00 116.13 1rja n LEU 72 Ca -0.19 0.35 -0.12 0.00 -0.00 0.00 0.00 56.01 56.05 1rja n LEU 72 Cb 0.55 -0.17 -0.04 0.00 -0.00 0.00 0.00 43.42 43.76 1rja n LEU 72 CO 0.03 -0.39 0.16 -0.55 -0.00 0.00 0.00 177.39 176.63 1rja s SER 73 N -4.90 0.49 0.07 1.45 0.15 -1.26 -0.69 113.70 109.00 1rja s SER 73 Ca -0.02 -1.28 -0.29 0.00 0.70 0.00 0.00 55.95 55.05 1rja s SER 73 Cb 0.07 0.64 -0.14 0.00 -1.71 0.00 0.00 66.02 64.87 1rja s SER 73 CO 0.17 -1.25 1.45 -0.07 1.20 0.00 0.00 173.24 174.74 1rja h LEU 74 N 2.18 -1.11 -0.88 3.45 -0.00 -1.94 0.26 115.31 117.28 1rja h LEU 74 Ca -0.28 0.08 0.22 0.00 -0.00 0.00 0.00 57.88 57.90 1rja h LEU 74 Cb 1.24 0.36 -0.16 0.00 -0.00 0.00 0.00 40.66 42.10 1rja h LEU 74 CO 0.39 -0.56 -0.05 -2.65 -0.00 0.00 0.00 178.44 175.56 1rja n PRO 75 N -4.92 -0.07 0.02 1.13 -0.01 -1.26 0.14 135.00 130.03 1rja n PRO 75 Ca -0.10 1.33 -0.19 0.00 -0.01 0.00 0.00 63.50 64.53 1rja n PRO 75 Cb 0.38 -2.08 -0.10 0.00 -0.01 0.00 0.00 33.50 31.69 1rja n PRO 75 CO 0.00 0.00 0.00 0.93 -0.01 0.00 0.00 175.50 176.42 1rja h GLU 76 N 0.00 0.61 -0.19 -0.52 4.39 -1.87 -1.65 114.58 115.36 1rja h GLU 76 Ca 0.50 -0.64 0.03 0.00 0.34 0.00 0.00 59.36 59.59 1rja h GLU 76 Cb 0.96 0.18 -0.03 0.00 -0.10 0.00 0.00 28.75 29.76 1rja h GLU 76 CO -0.85 1.25 -0.03 1.25 -1.16 0.00 0.00 179.01 179.47 1rja h LEU 77 N 0.23 -0.13 -1.22 1.33 7.12 0.42 -1.19 115.31 121.87 1rja h LEU 77 Ca -0.11 0.05 -0.08 0.00 0.13 0.00 0.00 57.88 57.87 1rja h LEU 77 Cb 1.54 0.10 -0.01 0.00 -0.53 0.00 0.00 40.66 41.76 1rja h LEU 77 CO 0.17 -0.04 -0.39 0.58 -0.13 0.00 0.00 178.44 178.63 1rja h VAL 78 N 0.02 1.27 -0.98 1.05 2.07 0.12 -2.73 116.25 117.07 1rja h VAL 78 Ca 0.09 -1.34 0.12 0.00 0.82 0.00 0.00 66.70 66.39 1rja h VAL 78 Cb 0.13 1.73 -0.08 0.00 -1.52 0.00 0.00 31.29 31.54 1rja h VAL 78 CO -0.17 0.38 0.62 -1.13 0.02 0.00 0.00 177.57 177.29 1rja h ASN 79 N 0.00 0.88 1.02 0.57 -0.73 -0.21 0.16 115.58 117.26 1rja h ASN 79 Ca -0.00 0.05 -0.16 0.00 1.87 0.00 0.00 56.30 58.05 1rja h ASN 79 Cb 0.69 -0.13 -0.02 0.00 0.27 0.00 0.00 38.32 39.13 1rja h ASN 79 CO 0.05 0.46 -0.76 0.22 -0.37 0.00 0.00 177.43 177.03 1rja h TYR 80 N 0.94 0.00 -0.09 0.67 5.03 -1.18 -3.05 116.97 119.29 1rja h TYR 80 Ca 0.49 0.00 -0.10 0.00 2.58 0.00 0.00 58.73 61.70 1rja h TYR 80 Cb 0.53 0.00 -0.01 0.00 1.55 0.00 0.00 36.73 38.80 1rja h TYR 80 CO -0.00 0.76 -0.41 0.45 -1.32 0.00 0.00 178.16 177.64 1rja h HIS 81 N 0.00 0.23 -0.00 -3.82 3.86 -0.58 0.26 115.15 115.10 1rja h HIS 81 Ca -0.01 -0.06 -0.18 0.00 -1.16 0.00 0.00 60.37 58.96 1rja h HIS 81 Cb 1.48 -0.05 0.01 0.00 1.06 0.00 0.00 27.41 29.91 1rja h HIS 81 CO 0.00 0.58 -0.72 0.07 0.86 0.00 0.00 177.93 178.72 1rja h ARG 82 N 0.17 0.49 0.35 2.45 0.11 -0.87 -2.84 114.38 114.24 1rja h ARG 82 Ca 0.01 -0.53 -0.02 0.00 0.10 0.00 0.00 59.98 59.55 1rja h ARG 82 Cb 0.80 0.15 0.00 0.00 1.11 0.00 0.00 29.97 32.03 1rja h ARG 82 CO 0.06 1.16 -0.17 0.00 0.10 0.00 0.00 179.97 181.13 1rja h ALA 83 N 0.35 -0.59 -3.08 0.08 0.00 -1.51 -3.40 119.26 111.11 1rja h ALA 83 Ca -0.09 -0.10 -0.61 0.00 0.00 0.00 0.00 54.91 54.11 1rja h ALA 83 Cb 1.41 0.18 -0.10 0.00 0.00 0.00 0.00 17.79 19.28 1rja h ALA 83 CO 0.14 -0.55 -0.41 -1.14 0.00 0.00 0.00 179.25 177.29 1rja s GLN 84 N -3.17 4.09 -0.37 0.00 2.00 0.08 -4.97 119.66 117.32 1rja s GLN 84 Ca -0.07 -0.06 0.03 0.00 -2.00 0.00 0.00 55.36 53.26 1rja s GLN 84 Cb 0.01 -3.38 0.50 0.00 0.80 0.00 0.00 33.01 30.94 1rja s GLN 84 CO 0.21 0.37 1.75 0.43 -0.50 0.00 0.00 175.29 177.54 1rja n SER 85 N 3.22 3.94 -0.14 6.67 7.64 -1.26 -4.06 113.62 129.63 1rja n SER 85 Ca -0.15 -3.28 -0.00 0.00 1.01 0.00 0.00 58.87 56.45 1rja n SER 85 Cb 0.52 -0.79 0.01 0.00 -1.01 0.00 0.00 64.21 62.95 1rja n SER 85 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1rja n LEU 86 N -0.75 -0.23 -0.74 -3.43 -0.00 -1.26 -3.47 117.00 107.12 1rja n LEU 86 Ca 0.47 0.62 -0.03 0.00 -0.00 0.00 0.00 56.01 57.06 1rja n LEU 86 Cb 1.34 -0.14 -0.03 0.00 -0.00 0.00 0.00 43.42 44.59 1rja n LEU 86 CO 0.49 -0.55 0.30 -1.20 -0.00 0.00 0.00 177.39 176.42 1rja n SER 87 N -4.52 -0.49 -4.51 1.45 7.64 -1.26 -5.12 113.62 106.82 1rja n SER 87 Ca 0.04 -1.47 -0.34 0.00 1.01 0.00 0.00 58.87 58.11 1rja n SER 87 Cb 0.14 0.15 -0.12 0.00 -1.01 0.00 0.00 64.21 63.36 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 0.00 2.94 -0.76 1.43 5.04 -1.23 -5.01 115.29 117.71 1rja s HIS 88 Ca 0.00 -0.23 -0.17 0.00 -1.54 0.00 0.00 55.06 53.12 1rja s HIS 88 Cb 0.00 -1.82 -0.18 0.00 0.04 0.00 0.00 32.58 30.61 1rja s HIS 88 CO 0.00 0.09 1.98 0.41 -2.34 0.00 0.00 174.74 174.88 1rja n GLY 89 N 2.96 -0.29 0.47 1.59 0.00 -1.26 -4.34 105.19 104.32 1rja n GLY 89 Ca -0.18 0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.96 1rja n GLY 89 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1rja n LEU 90 N 13.38 -1.89 -4.70 0.99 4.32 -1.26 -4.01 117.00 123.82 1rja n LEU 90 Ca 0.40 0.88 -0.43 0.00 -0.02 0.00 0.00 56.01 56.84 1rja n LEU 90 Cb 0.39 -0.14 -0.03 0.00 -1.62 0.00 0.00 43.42 42.02 1rja n LEU 90 CO 0.66 0.04 1.41 0.54 -1.22 0.00 0.00 177.39 178.83 1rja n ARG 91 N -0.75 2.71 -1.55 3.23 1.74 -1.26 -4.82 116.66 115.96 1rja n ARG 91 Ca 0.00 0.98 -0.25 0.00 -0.77 0.00 0.00 57.85 57.81 1rja n ARG 91 Cb 0.00 -2.85 -0.06 0.00 -1.02 0.00 0.00 32.46 28.53 1rja n ARG 91 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 1rja n LEU 92 N 4.79 1.85 0.00 0.55 4.77 -1.07 -4.56 117.00 123.33 1rja n LEU 92 Ca 0.17 -0.93 0.00 0.00 -0.03 0.00 0.00 56.01 55.22 1rja n LEU 92 Cb 0.35 -1.55 0.00 0.00 -2.33 0.00 0.00 43.42 39.89 1rja n LEU 92 CO 0.65 -2.02 0.00 0.00 -1.33 0.00 0.00 177.39 174.69 1rja n ALA 93 N 16.59 0.00 -2.04 -1.18 0.00 -1.17 -4.17 120.51 128.54 1rja n ALA 93 Ca 0.44 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.69 1rja n ALA 93 Cb 0.46 0.00 0.05 0.00 0.00 0.00 0.00 19.45 19.96 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 -4.26 4.68 0.39 0.00 0.00 -1.26 -4.51 121.76 116.79 1rja s ALA 94 Ca 0.00 -2.05 -0.05 0.00 0.00 0.00 0.00 51.96 49.86 1rja s ALA 94 Cb 0.00 -1.48 -0.05 0.00 0.00 0.00 0.00 23.12 21.60 1rja s ALA 94 CO 0.00 -0.74 0.68 -1.25 0.00 0.00 0.00 175.76 174.44 1rja s PRO 95 N -4.60 3.62 0.70 0.00 0.04 0.14 -2.12 135.00 132.77 1rja s PRO 95 Ca 0.60 0.13 -0.15 0.00 0.04 0.00 0.00 61.00 61.62 1rja s PRO 95 Cb -0.06 -2.50 0.02 0.00 0.04 0.00 0.00 34.50 32.00 1rja s PRO 95 CO 0.38 0.01 1.17 0.00 0.04 0.00 0.00 177.00 178.60 1rja s ARG 97 N -3.93 0.85 -0.26 0.00 3.00 -1.26 -4.98 118.95 112.36 1rja s ARG 97 Ca 0.72 -0.78 -0.37 0.00 0.00 0.00 0.00 55.73 55.30 1rja s ARG 97 Cb -0.26 -0.84 0.15 0.00 0.00 0.00 0.00 34.95 34.00 1rja s ARG 97 CO 0.43 0.20 1.33 0.21 0.00 0.00 0.00 175.30 177.47 1rja s LYS 98 N -1.27 0.11 0.36 3.54 2.47 -1.26 -4.69 119.74 119.00 1rja s LYS 98 Ca -0.00 -0.04 -0.26 0.00 -1.56 0.00 0.00 55.97 54.11 1rja s LYS 98 Cb -0.08 0.05 -0.12 0.00 -1.46 0.00 0.00 37.83 36.22 1rja s LYS 98 CO 0.01 -0.05 1.04 -2.39 0.16 0.00 0.00 175.35 174.13 1rja n HIS 99 N -0.01 1.34 0.94 4.03 1.44 -1.26 -5.17 115.22 116.52 1rja n HIS 99 Ca 0.04 0.61 0.11 0.00 -2.01 0.00 0.00 57.72 56.47 1rja n HIS 99 Cb 0.57 -2.26 0.09 0.00 0.12 0.00 0.00 29.99 28.51 1rja n HIS 99 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92