#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 0.04 -0.02 4.33 0.28 -1.26 -5.05 120.64 118.96 1rja n GLU 2 Ca 0.00 -0.58 -0.19 0.00 -0.16 0.00 0.00 57.16 56.23 1rja n GLU 2 Cb 0.00 0.15 -0.14 0.00 1.43 0.00 0.00 31.44 32.88 1rja n GLU 2 CO 0.00 0.00 0.00 -0.35 -0.16 0.00 0.00 177.13 176.62 1rja n PRO 3 N 2.02 0.73 -1.76 3.44 -0.04 -1.26 -1.23 135.00 136.90 1rja n PRO 3 Ca 0.06 0.25 -0.00 0.00 -0.04 0.00 0.00 63.50 63.76 1rja n PRO 3 Cb 0.69 -1.69 -0.00 0.00 -0.04 0.00 0.00 33.50 32.46 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 -3.37 -0.87 -2.37 0.54 5.03 -1.26 -3.32 117.44 111.82 1rja n TRP 4 Ca -0.32 0.40 -0.42 0.00 3.03 0.00 0.00 57.50 60.19 1rja n TRP 4 Cb 1.04 -2.04 -0.03 0.00 -1.03 0.00 0.00 31.31 29.26 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 -0.33 3.12 -0.32 -5.99 -0.71 -1.26 -2.95 117.98 109.54 1rja s PHE 5 Ca -0.01 1.09 -0.01 0.00 -1.04 0.00 0.00 56.93 56.96 1rja s PHE 5 Cb 0.00 -3.51 0.11 0.00 -1.21 0.00 0.00 43.02 38.41 1rja s PHE 5 CO 0.17 -1.71 0.13 0.12 -1.34 0.00 0.00 175.22 172.59 1rja s PHE 6 N 2.07 1.26 -1.44 3.49 2.19 0.47 -4.90 117.98 121.12 1rja s PHE 6 Ca 0.59 -1.57 0.02 0.00 0.33 0.00 0.00 56.93 56.30 1rja s PHE 6 Cb -0.28 -1.43 0.08 0.00 -1.31 0.00 0.00 43.02 40.08 1rja s PHE 6 CO 0.25 -0.85 0.84 0.41 1.83 0.00 0.00 175.22 177.70 1rja n GLY 7 N 4.73 0.56 0.00 13.12 0.00 -1.26 -3.23 105.19 119.11 1rja n GLY 7 Ca -0.00 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.87 4.88 0.57 0.00 -4.36 -1.20 -5.07 121.20 115.16 1rja s ILE 9 Ca 0.00 1.47 0.06 0.00 -0.26 0.00 0.00 60.65 61.92 1rja s ILE 9 Cb 0.00 -4.04 0.08 0.00 1.25 0.00 0.00 42.46 39.74 1rja s ILE 9 CO 0.00 0.34 0.79 -0.55 0.24 0.00 0.00 174.94 175.76 1rja s SER 10 N 0.18 5.06 0.67 4.36 0.15 -1.26 -4.60 113.70 118.27 1rja s SER 10 Ca 0.36 -0.58 0.43 0.00 0.70 0.00 0.00 55.95 56.86 1rja s SER 10 Cb -0.19 -0.07 2.34 0.00 -1.71 0.00 0.00 66.02 66.39 1rja s SER 10 CO 0.20 -1.32 2.32 -0.09 1.20 0.00 0.00 173.24 175.55 1rja h ARG 11 N 0.10 0.00 0.18 5.44 2.43 -1.97 -2.27 114.38 118.29 1rja h ARG 11 Ca -0.34 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 58.82 1rja h ARG 11 Cb 1.28 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.83 1rja h ARG 11 CO 0.42 0.00 -0.08 1.03 -1.51 0.00 0.00 179.97 179.83 1rja h SER 12 N 0.00 -0.20 0.20 -3.80 0.87 -2.00 -2.66 113.55 105.96 1rja h SER 12 Ca 0.00 -0.26 -0.01 0.00 -1.23 0.00 0.00 61.79 60.29 1rja h SER 12 Cb 0.08 0.05 0.00 0.00 -0.44 0.00 0.00 62.40 62.09 1rja h SER 12 CO -0.00 0.17 -0.10 -0.33 -0.53 0.00 0.00 176.83 176.04 1rja h GLU 13 N -0.60 -0.26 -0.63 2.24 5.08 -1.83 -3.06 114.58 115.52 1rja h GLU 13 Ca -0.02 0.02 0.18 0.00 -1.00 0.00 0.00 59.36 58.54 1rja h GLU 13 Cb 0.45 0.06 -0.03 0.00 0.50 0.00 0.00 28.75 29.73 1rja h GLU 13 CO 0.04 0.13 0.64 0.00 -1.00 0.00 0.00 179.01 178.82 1rja h ALA 14 N -0.38 2.42 -0.03 3.43 0.00 -1.56 1.86 119.26 125.00 1rja h ALA 14 Ca -0.03 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.81 1rja h ALA 14 Cb 0.51 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1rja h ALA 14 CO 0.05 -0.97 -0.19 -0.24 0.00 0.00 0.00 179.25 177.90 1rja h VAL 15 N 0.00 1.50 0.00 0.00 3.04 -1.45 -1.43 116.25 117.91 1rja h VAL 15 Ca 0.30 -1.73 0.00 0.00 -1.01 0.00 0.00 66.70 64.26 1rja h VAL 15 Cb 1.58 2.54 0.00 0.00 -2.01 0.00 0.00 31.29 33.40 1rja h VAL 15 CO -0.00 0.47 -0.39 0.54 -1.01 0.00 0.00 177.57 177.18 1rja n ARG 16 N -4.57 0.17 -0.01 4.17 5.12 0.41 -2.81 116.66 119.13 1rja n ARG 16 Ca -0.09 0.07 -0.20 0.00 -1.93 0.00 0.00 57.85 55.70 1rja n ARG 16 Cb 0.44 -1.63 -0.14 0.00 -1.16 0.00 0.00 32.46 29.98 1rja n ARG 16 CO 0.00 0.00 0.00 -0.09 -1.93 0.00 0.00 177.63 175.61 1rja h ARG 17 N 0.00 0.18 -0.59 5.56 2.43 0.27 -1.99 114.38 120.24 1rja h ARG 17 Ca 0.00 -0.31 -0.10 0.00 -0.81 0.00 0.00 59.98 58.75 1rja h ARG 17 Cb 0.65 0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 30.29 1rja h ARG 17 CO 0.00 1.15 -0.04 -0.07 -1.51 0.00 0.00 179.97 179.50 1rja h LEU 18 N -0.52 1.06 -0.74 3.80 -0.00 -1.37 -2.64 115.31 114.90 1rja h LEU 18 Ca -0.24 -0.32 -0.03 0.00 -0.00 0.00 0.00 57.88 57.29 1rja h LEU 18 Cb 1.56 -0.29 -0.00 0.00 -0.00 0.00 0.00 40.66 41.93 1rja h LEU 18 CO 0.03 1.12 -0.17 1.56 -0.00 0.00 0.00 178.44 180.99 1rja h GLN 19 N 0.97 0.00 -6.20 1.13 1.08 -1.66 -3.40 115.11 107.03 1rja h GLN 19 Ca 0.16 0.00 -0.34 0.00 -1.45 0.00 0.00 58.65 57.02 1rja h GLN 19 Cb 0.61 0.00 0.18 0.00 -0.05 0.00 0.00 27.48 28.22 1rja h GLN 19 CO 0.04 0.17 -1.03 0.00 -0.95 0.00 0.00 178.83 177.05 1rja n ALA 20 N -2.16 -2.62 0.29 3.87 0.00 -0.75 -4.84 120.51 114.30 1rja n ALA 20 Ca 0.01 -1.14 0.05 0.00 0.00 0.00 0.00 53.44 52.37 1rja n ALA 20 Cb 0.48 -1.04 0.21 0.00 0.00 0.00 0.00 19.45 19.10 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 -0.85 2.61 0.00 0.00 1.02 -1.26 -3.52 120.64 118.63 1rja n GLU 21 Ca 0.02 -1.66 0.11 0.00 -0.02 0.00 0.00 57.16 55.61 1rja n GLU 21 Cb 0.51 -1.64 0.01 0.00 -0.02 0.00 0.00 31.44 30.31 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 -0.97 3.24 0.62 0.00 -1.26 -4.83 105.19 102.75 1rja n GLY 22 Ca 0.15 -0.53 -0.35 0.00 0.00 0.00 0.00 46.02 45.29 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 -2.94 4.49 -1.12 1.61 -0.87 -1.23 -4.22 114.94 110.66 1rja s ASN 23 Ca 0.10 -0.78 -0.04 0.00 -1.57 0.00 0.00 52.86 50.57 1rja s ASN 23 Cb 0.17 -1.72 0.27 0.00 -0.02 0.00 0.00 41.25 39.95 1rja s ASN 23 CO 0.78 -0.13 1.72 0.00 -2.57 0.00 0.00 177.10 176.91 1rja n ALA 24 N 4.73 5.61 -1.60 0.60 0.00 -1.26 -4.92 120.51 123.67 1rja n ALA 24 Ca -0.16 -4.62 0.00 0.00 0.00 0.00 0.00 53.44 48.66 1rja n ALA 24 Cb 0.48 -2.44 0.00 0.00 0.00 0.00 0.00 19.45 17.49 1rja n ALA 24 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1rja n THR 25 N 1.27 -4.34 0.00 0.00 -2.24 -1.26 -4.65 114.28 103.05 1rja n THR 25 Ca 0.37 2.01 0.00 0.00 -2.27 0.00 0.00 64.05 64.17 1rja n THR 25 Cb 0.31 -2.85 0.00 0.00 -2.10 0.00 0.00 70.33 65.69 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 -1.22 2.88 3.71 3.38 0.00 -0.36 -4.46 105.19 109.12 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 -0.23 -1.21 -2.33 4.61 0.00 -1.24 -2.78 120.51 117.33 1rja n ALA 27 Ca 0.00 0.48 -0.17 0.00 0.00 0.00 0.00 53.44 53.74 1rja n ALA 27 Cb 0.00 -2.00 -0.10 0.00 0.00 0.00 0.00 19.45 17.34 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 2.75 1.59 -0.20 0.00 -0.71 -0.89 -1.36 117.98 119.16 1rja s PHE 28 Ca 1.01 -0.74 -0.20 0.00 -1.04 0.00 0.00 56.93 55.96 1rja s PHE 28 Cb -1.32 -0.84 0.06 0.00 -1.21 0.00 0.00 43.02 39.71 1rja s PHE 28 CO 0.73 0.16 0.57 -0.48 -1.34 0.00 0.00 175.22 174.86 1rja s LEU 29 N -3.29 -0.17 -0.30 -1.99 0.05 -0.82 -1.62 118.68 110.53 1rja s LEU 29 Ca 0.24 1.10 -0.07 0.00 0.05 0.00 0.00 54.13 55.44 1rja s LEU 29 Cb 0.03 1.96 0.02 0.00 -2.05 0.00 0.00 46.19 46.14 1rja s LEU 29 CO 0.06 -0.22 0.09 -0.63 -0.55 0.00 0.00 176.35 175.10 1rja s ILE 30 N 0.18 3.93 0.53 1.48 -1.09 -1.15 -2.07 121.20 123.01 1rja s ILE 30 Ca -0.01 -0.79 0.02 0.00 -2.23 0.00 0.00 60.65 57.64 1rja s ILE 30 Cb -0.04 -3.07 0.02 0.00 -1.58 0.00 0.00 42.46 37.80 1rja s ILE 30 CO 0.01 0.02 0.19 -2.11 -1.23 0.00 0.00 174.94 171.83 1rja n ARG 31 N 4.86 0.71 -2.99 2.79 1.85 -0.23 0.18 116.66 123.82 1rja n ARG 31 Ca -0.14 -3.63 -0.40 0.00 -1.00 0.00 0.00 57.85 52.68 1rja n ARG 31 Cb 0.47 0.71 -0.05 0.00 -1.05 0.00 0.00 32.46 32.54 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 -2.82 4.68 -0.60 8.89 -7.23 -1.24 -0.10 120.40 121.99 1rja s VAL 32 Ca 0.14 1.63 -0.29 0.00 -1.81 0.00 0.00 61.98 61.66 1rja s VAL 32 Cb -0.01 -4.11 -0.12 0.00 0.56 0.00 0.00 36.38 32.70 1rja s VAL 32 CO 0.09 0.39 2.46 -1.54 -0.31 0.00 0.00 175.10 176.19 1rja n SER 33 N 2.62 1.75 0.26 4.85 3.41 -1.17 -4.56 113.62 120.78 1rja n SER 33 Ca -0.03 -0.16 0.13 0.00 -0.26 0.00 0.00 58.87 58.55 1rja n SER 33 Cb 0.50 -1.35 0.66 0.00 -0.26 0.00 0.00 64.21 63.76 1rja n SER 33 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 1rja h GLU 34 N 16.29 0.00 0.00 4.33 4.39 -1.94 -3.34 114.58 134.31 1rja h GLU 34 Ca -0.20 0.00 -0.09 0.00 0.34 0.00 0.00 59.36 59.41 1rja h GLU 34 Cb 1.29 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.92 1rja h GLU 34 CO 1.20 0.12 -1.02 1.63 -1.16 0.00 0.00 179.01 179.78 1rja n LYS 35 N -3.38 0.28 0.00 2.33 5.02 -1.26 -5.05 118.16 116.10 1rja n LYS 35 Ca -0.01 0.12 0.00 0.00 -2.02 0.00 0.00 58.31 56.40 1rja n LYS 35 Cb 0.31 -0.99 0.00 0.00 -0.02 0.00 0.00 35.03 34.34 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 -3.85 0.40 -3.77 1.97 -0.02 -1.25 -5.06 135.00 123.42 1rja n PRO 36 Ca -0.15 0.00 -0.13 0.00 -2.02 0.00 0.00 63.50 61.20 1rja n PRO 36 Cb 0.44 0.00 -0.14 0.00 -0.02 0.00 0.00 33.50 33.78 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 -2.05 -0.15 -1.57 2.55 0.01 -1.26 -4.87 113.70 106.36 1rja s SER 37 Ca 0.00 0.34 -0.15 0.00 1.31 0.00 0.00 55.95 57.45 1rja s SER 37 Cb 0.00 0.26 0.10 0.00 0.21 0.00 0.00 66.02 66.60 1rja s SER 37 CO 0.00 -0.12 0.94 0.00 0.41 0.00 0.00 173.24 174.47 1rja n ALA 38 N 3.81 -1.29 -3.09 1.44 0.00 -1.26 -4.94 120.51 115.18 1rja n ALA 38 Ca -0.22 0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.37 1rja n ALA 38 Cb 0.54 -4.23 0.00 0.00 0.00 0.00 0.00 19.45 15.77 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 -2.80 0.30 -3.80 0.00 8.00 -1.26 -4.63 116.55 112.36 1rja n ASP 39 Ca 0.04 -0.64 -0.13 0.00 0.71 0.00 0.00 54.79 54.78 1rja n ASP 39 Cb 0.52 0.00 -0.13 0.00 -0.02 0.00 0.00 41.12 41.49 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 -1.44 -0.15 -0.20 1.24 1.51 -0.63 -3.03 117.35 114.65 1rja s TYR 40 Ca 0.00 0.40 -0.07 0.00 -1.01 0.00 0.00 57.07 56.40 1rja s TYR 40 Cb 0.00 0.00 -0.03 0.00 -0.11 0.00 0.00 41.96 41.82 1rja s TYR 40 CO 0.00 -0.11 0.04 0.14 -1.11 0.00 0.00 175.55 174.52 1rja s VAL 41 N 0.48 4.46 -0.12 0.71 -7.23 0.86 0.20 120.40 119.76 1rja s VAL 41 Ca -0.03 -0.14 -0.04 0.00 -1.81 0.00 0.00 61.98 59.95 1rja s VAL 41 Cb -0.05 -3.02 -0.04 0.00 0.56 0.00 0.00 36.38 33.84 1rja s VAL 41 CO -0.02 0.43 0.03 -0.22 -0.31 0.00 0.00 175.10 175.01 1rja s LEU 42 N 0.72 3.72 0.21 1.32 2.96 0.51 -1.07 118.68 127.05 1rja s LEU 42 Ca 0.02 0.14 0.09 0.00 -0.22 0.00 0.00 54.13 54.16 1rja s LEU 42 Cb -0.14 -1.89 -0.05 0.00 0.50 0.00 0.00 46.19 44.62 1rja s LEU 42 CO 0.02 0.30 -0.16 -0.94 -1.32 0.00 0.00 176.35 174.25 1rja s SER 43 N -0.42 2.76 -0.13 3.68 1.04 -0.88 0.24 113.70 119.98 1rja s SER 43 Ca 0.09 -1.00 -0.12 0.00 0.48 0.00 0.00 55.95 55.40 1rja s SER 43 Cb -0.12 -0.17 0.04 0.00 0.10 0.00 0.00 66.02 65.87 1rja s SER 43 CO 0.02 -0.11 0.35 0.54 0.98 0.00 0.00 173.24 175.02 1rja s VAL 44 N -2.74 -0.00 -0.58 5.02 0.11 0.16 -1.95 120.40 120.42 1rja s VAL 44 Ca 0.23 0.02 0.17 0.00 -2.93 0.00 0.00 61.98 59.46 1rja s VAL 44 Cb -0.02 -0.50 0.17 0.00 -1.53 0.00 0.00 36.38 34.50 1rja s VAL 44 CO 0.08 0.01 1.52 -1.14 -3.33 0.00 0.00 175.10 172.24 1rja n ARG 45 N 3.08 0.11 0.00 1.54 0.63 -0.46 0.46 116.66 122.01 1rja n ARG 45 Ca -0.15 0.47 0.00 0.00 -0.92 0.00 0.00 57.85 57.26 1rja n ARG 45 Cb 0.57 -1.77 0.00 0.00 0.45 0.00 0.00 32.46 31.71 1rja n ARG 45 CO 0.00 0.00 0.00 -0.25 -2.51 0.00 0.00 177.63 174.87 1rja n ASP 46 N -1.98 0.00 0.00 6.15 9.92 -1.25 -0.84 116.55 128.54 1rja n ASP 46 Ca 0.01 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.27 1rja n ASP 46 Cb 0.12 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.60 1rja n ASP 46 CO 0.00 0.00 0.00 1.07 0.13 0.00 0.00 177.20 178.40 1rja n THR 47 N 0.00 0.00 0.00 -3.53 5.66 -1.26 -1.22 114.28 113.93 1rja n THR 47 Ca 0.00 -0.03 0.00 0.00 -3.05 0.00 0.00 64.05 60.97 1rja n THR 47 Cb 0.00 0.40 0.00 0.00 -1.55 0.00 0.00 70.33 69.18 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 -1.01 0.00 -0.24 1.09 6.02 -0.02 -4.82 117.38 118.40 1rja n GLN 48 Ca 0.00 0.00 -0.10 0.00 -0.01 0.00 0.00 57.00 56.89 1rja n GLN 48 Cb 0.00 0.00 0.08 0.00 1.02 0.00 0.00 30.24 31.34 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 -1.86 -1.28 -3.05 -1.58 0.00 -1.24 -4.55 120.51 106.96 1rja n ALA 49 Ca 0.00 -0.51 -0.33 0.00 0.00 0.00 0.00 53.44 52.60 1rja n ALA 49 Cb 0.00 -0.04 -0.13 0.00 0.00 0.00 0.00 19.45 19.28 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 -1.53 3.47 -0.35 0.00 1.01 -1.26 -3.94 120.40 117.79 1rja s VAL 50 Ca 0.22 -0.51 -0.02 0.00 0.00 0.00 0.00 61.98 61.67 1rja s VAL 50 Cb -0.03 -2.50 0.08 0.00 0.00 0.00 0.00 36.38 33.93 1rja s VAL 50 CO 0.17 0.50 0.10 -0.13 0.00 0.00 0.00 175.10 175.75 1rja s ARG 51 N 0.43 2.22 0.57 2.72 3.00 0.17 -4.91 118.95 123.16 1rja s ARG 51 Ca -0.07 -1.52 -0.07 0.00 0.00 0.00 0.00 55.73 54.07 1rja s ARG 51 Cb -0.15 -3.38 -0.02 0.00 0.00 0.00 0.00 34.95 31.40 1rja s ARG 51 CO 0.04 -0.83 0.90 -1.01 0.00 0.00 0.00 175.30 174.40 1rja s HIS 52 N 1.20 3.45 -0.21 -0.53 3.76 -1.26 -0.67 115.29 121.03 1rja s HIS 52 Ca 0.02 0.87 -0.15 0.00 -0.15 0.00 0.00 55.06 55.64 1rja s HIS 52 Cb -0.21 -2.61 0.06 0.00 1.11 0.00 0.00 32.58 30.94 1rja s HIS 52 CO -0.02 -0.63 0.54 0.71 -0.85 0.00 0.00 174.74 174.49 1rja s TYR 53 N -2.97 -0.72 -0.35 1.40 2.02 0.65 -4.89 117.35 112.49 1rja s TYR 53 Ca 0.52 1.59 -0.25 0.00 -0.37 0.00 0.00 57.07 58.55 1rja s TYR 53 Cb -0.11 0.33 0.01 0.00 -0.40 0.00 0.00 41.96 41.80 1rja s TYR 53 CO 0.47 -0.36 0.89 0.21 -1.57 0.00 0.00 175.55 175.19 1rja s LYS 54 N 0.95 3.87 -0.62 -0.62 2.20 -1.26 0.19 119.74 124.44 1rja s LYS 54 Ca -0.05 0.58 -0.17 0.00 -0.36 0.00 0.00 55.97 55.97 1rja s LYS 54 Cb -0.05 -3.78 0.13 0.00 -1.51 0.00 0.00 37.83 32.61 1rja s LYS 54 CO -0.08 -0.87 0.66 0.42 -0.36 0.00 0.00 175.35 175.11 1rja s ILE 55 N 3.32 5.06 0.33 5.43 1.01 0.53 -4.09 121.20 132.80 1rja s ILE 55 Ca 0.36 -1.40 -0.16 0.00 0.00 0.00 0.00 60.65 59.45 1rja s ILE 55 Cb -0.13 -4.45 -0.09 0.00 0.01 0.00 0.00 42.46 37.80 1rja s ILE 55 CO 0.17 -1.04 0.77 0.86 0.00 0.00 0.00 174.94 175.69 1rja s TRP 56 N 1.96 3.37 0.48 3.97 -0.00 -1.14 -1.61 118.94 125.97 1rja s TRP 56 Ca 0.10 1.28 0.00 0.00 -0.00 0.00 0.00 56.10 57.49 1rja s TRP 56 Cb -0.24 -2.59 0.01 0.00 -0.00 0.00 0.00 33.47 30.66 1rja s TRP 56 CO 0.02 0.07 0.71 0.50 -0.00 0.00 0.00 176.95 178.26 1rja s ARG 57 N -2.97 2.93 -0.35 5.86 3.52 -1.26 0.42 118.95 127.10 1rja s ARG 57 Ca 0.55 -0.52 0.08 0.00 -0.13 0.00 0.00 55.73 55.71 1rja s ARG 57 Cb -0.10 -2.52 0.67 0.00 -1.56 0.00 0.00 34.95 31.44 1rja s ARG 57 CO 0.17 -0.40 1.77 0.54 -0.81 0.00 0.00 175.30 176.56 1rja n ARG 58 N -2.18 2.92 -1.97 5.12 1.74 0.16 -4.88 116.66 117.58 1rja n ARG 58 Ca 0.03 -3.07 -0.13 0.00 -0.77 0.00 0.00 57.85 53.91 1rja n ARG 58 Cb 0.58 -2.12 -0.03 0.00 -1.02 0.00 0.00 32.46 29.87 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 -0.65 -0.51 -1.94 7.54 0.00 -1.26 -4.60 120.51 119.09 1rja n ALA 59 Ca 0.44 0.15 -0.01 0.00 0.00 0.00 0.00 53.44 54.02 1rja n ALA 59 Cb 1.39 -1.49 -0.00 0.00 0.00 0.00 0.00 19.45 19.35 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 -0.57 -0.21 1.54 0.00 0.00 -1.26 -5.07 105.19 99.62 1rja n GLY 60 Ca -0.15 -0.02 -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 -0.14 -1.38 0.00 -0.02 0.00 -1.26 -5.08 105.19 97.31 1rja n GLY 61 Ca -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.33 0.00 -3.33 1.61 0.63 -0.56 -4.14 116.66 110.54 1rja n ARG 62 Ca 0.00 0.00 -0.35 0.00 -0.92 0.00 0.00 57.85 56.58 1rja n ARG 62 Cb 0.01 0.00 -0.06 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 4.32 -0.29 6.15 2.01 0.51 0.41 118.68 131.79 1rja s LEU 63 Ca 0.00 1.11 0.03 0.00 0.01 0.00 0.00 54.13 55.28 1rja s LEU 63 Cb 0.00 -3.35 0.18 0.00 0.01 0.00 0.00 46.19 43.03 1rja s LEU 63 CO 0.00 0.08 0.48 -1.38 1.01 0.00 0.00 176.35 176.54 1rja s HIS 64 N -1.50 -1.34 0.28 0.29 -3.43 0.17 0.12 115.29 109.88 1rja s HIS 64 Ca 0.39 0.67 0.37 0.00 -0.80 0.00 0.00 55.06 55.69 1rja s HIS 64 Cb -0.15 0.05 1.77 0.00 -1.43 0.00 0.00 32.58 32.82 1rja s HIS 64 CO 0.19 -1.01 2.11 -0.07 -2.00 0.00 0.00 174.74 173.97 1rja h LEU 65 N 8.10 0.00 -8.57 5.38 4.07 -1.71 -3.03 115.31 119.55 1rja h LEU 65 Ca -0.07 0.00 -0.27 0.00 0.08 0.00 0.00 57.88 57.62 1rja h LEU 65 Cb 1.15 0.00 -0.11 0.00 1.08 0.00 0.00 40.66 42.78 1rja h LEU 65 CO 0.22 0.00 -0.34 0.21 -1.08 0.00 0.00 178.44 177.45 1rja s ASN 66 N -5.31 0.73 0.00 -0.43 2.47 -1.26 -4.71 114.94 106.43 1rja s ASN 66 Ca -0.01 -1.43 0.00 0.00 0.42 0.00 0.00 52.86 51.84 1rja s ASN 66 Cb 0.10 0.56 0.00 0.00 -1.45 0.00 0.00 41.25 40.47 1rja s ASN 66 CO 0.46 -1.12 0.58 -0.62 -3.72 0.00 0.00 177.10 172.68 1rja n GLU 67 N -0.48 0.99 -0.17 0.43 1.02 -1.26 -3.11 120.64 118.05 1rja n GLU 67 Ca 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.16 1rja n GLU 67 Cb 0.63 -1.41 0.00 0.00 -0.02 0.00 0.00 31.44 30.64 1rja n GLU 67 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1rja n ALA 68 N 0.09 1.35 -2.97 0.62 0.00 -1.26 -4.95 120.51 113.39 1rja n ALA 68 Ca 0.00 -0.40 -0.17 0.00 0.00 0.00 0.00 53.44 52.86 1rja n ALA 68 Cb 0.29 -0.10 -0.01 0.00 0.00 0.00 0.00 19.45 19.62 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 0.75 -3.03 0.00 0.24 -1.18 -5.10 118.33 110.02 1rja n VAL 69 Ca 0.00 -4.34 -0.40 0.00 -2.04 0.00 0.00 64.34 57.56 1rja n VAL 69 Cb 0.54 -0.24 -0.05 0.00 -1.47 0.00 0.00 33.84 32.62 1rja n VAL 69 CO 0.00 0.00 0.00 -0.44 -2.14 0.00 0.00 176.83 174.25 1rja s SER 70 N -2.83 7.18 -0.23 -1.34 0.01 -1.25 -3.88 113.70 111.36 1rja s SER 70 Ca 0.38 1.41 -0.09 0.00 1.31 0.00 0.00 55.95 58.96 1rja s SER 70 Cb 0.37 -2.45 0.09 0.00 0.21 0.00 0.00 66.02 64.25 1rja s SER 70 CO -0.06 0.05 0.51 -0.36 0.41 0.00 0.00 173.24 173.78 1rja s PHE 71 N -0.17 -0.94 0.08 2.43 0.08 0.33 -4.91 117.98 114.89 1rja s PHE 71 Ca 0.37 1.77 0.05 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 43.00 1rja s PHE 71 CO 0.22 -0.51 0.33 1.47 -0.10 0.00 0.00 175.22 176.63 1rja n LEU 72 N 5.05 0.07 -4.03 -0.37 -0.00 -1.26 0.19 117.00 116.65 1rja n LEU 72 Ca -0.14 0.33 -0.12 0.00 -0.00 0.00 0.00 56.01 56.08 1rja n LEU 72 Cb 0.52 -0.16 -0.04 0.00 -0.00 0.00 0.00 43.42 43.74 1rja n LEU 72 CO 0.00 -0.37 0.19 -0.55 -0.00 0.00 0.00 177.39 176.66 1rja s SER 73 N -4.83 0.49 0.06 1.45 0.15 -1.26 -1.49 113.70 108.26 1rja s SER 73 Ca -0.02 -1.28 -0.30 0.00 0.70 0.00 0.00 55.95 55.05 1rja s SER 73 Cb 0.07 0.66 -0.16 0.00 -1.71 0.00 0.00 66.02 64.88 1rja s SER 73 CO 0.16 -1.29 1.46 -0.07 1.20 0.00 0.00 173.24 174.70 1rja h LEU 74 N 2.15 -1.01 -0.90 3.45 -0.00 -1.95 0.29 115.31 117.34 1rja h LEU 74 Ca -0.28 0.05 0.27 0.00 -0.00 0.00 0.00 57.88 57.92 1rja h LEU 74 Cb 1.24 0.29 -0.17 0.00 -0.00 0.00 0.00 40.66 42.03 1rja h LEU 74 CO 0.38 -0.63 0.10 -2.65 -0.00 0.00 0.00 178.44 175.65 1rja n PRO 75 N -4.97 -0.07 0.11 1.13 -0.01 -1.26 0.13 135.00 130.06 1rja n PRO 75 Ca -0.12 1.33 -0.23 0.00 -0.01 0.00 0.00 63.50 64.47 1rja n PRO 75 Cb 0.42 -2.16 -0.14 0.00 -0.01 0.00 0.00 33.50 31.61 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 0.60 -0.43 -0.52 4.39 -1.88 -2.55 114.58 114.19 1rja h GLU 76 Ca 0.59 -0.86 0.03 0.00 0.34 0.00 0.00 59.36 59.45 1rja h GLU 76 Cb 1.29 0.30 -0.03 0.00 -0.10 0.00 0.00 28.75 30.20 1rja h GLU 76 CO -0.82 1.40 0.23 1.25 -1.16 0.00 0.00 179.01 179.91 1rja h LEU 77 N 0.23 0.36 -1.10 1.33 7.12 0.45 -1.64 115.31 122.05 1rja h LEU 77 Ca -0.21 0.01 -0.09 0.00 0.13 0.00 0.00 57.88 57.73 1rja h LEU 77 Cb 1.99 -0.06 -0.01 0.00 -0.53 0.00 0.00 40.66 42.05 1rja h LEU 77 CO 0.25 0.26 -0.31 0.58 -0.13 0.00 0.00 178.44 179.08 1rja h VAL 78 N 0.47 1.27 -0.14 1.05 2.07 0.10 -2.91 116.25 118.16 1rja h VAL 78 Ca 0.18 -1.27 0.05 0.00 0.82 0.00 0.00 66.70 66.48 1rja h VAL 78 Cb 0.05 1.52 -0.06 0.00 -1.52 0.00 0.00 31.29 31.28 1rja h VAL 78 CO -0.10 0.38 -0.35 -1.13 0.02 0.00 0.00 177.57 176.39 1rja h ASN 79 N 0.21 -1.09 -0.26 0.57 -1.24 -0.85 0.15 115.58 113.07 1rja h ASN 79 Ca 0.03 0.15 -0.03 0.00 0.71 0.00 0.00 56.30 57.16 1rja h ASN 79 Cb 0.66 0.46 -0.02 0.00 0.73 0.00 0.00 38.32 40.15 1rja h ASN 79 CO 0.05 -0.38 0.08 0.22 -1.29 0.00 0.00 177.43 176.11 1rja h TYR 80 N -0.42 0.49 -0.32 0.67 5.03 -1.46 -1.40 116.97 119.56 1rja h TYR 80 Ca 0.09 -0.03 -0.02 0.00 2.58 0.00 0.00 58.73 61.35 1rja h TYR 80 Cb 0.57 -0.15 -0.02 0.00 1.55 0.00 0.00 36.73 38.68 1rja h TYR 80 CO -0.43 0.43 0.10 0.45 -1.32 0.00 0.00 178.16 177.39 1rja h HIS 81 N 0.48 0.45 -0.04 -3.82 3.86 -0.81 0.88 115.15 116.16 1rja h HIS 81 Ca 0.11 -0.02 -0.11 0.00 -1.16 0.00 0.00 60.37 59.19 1rja h HIS 81 Cb 0.19 -0.14 -0.01 0.00 1.06 0.00 0.00 27.41 28.50 1rja h HIS 81 CO 0.01 0.38 -0.51 -0.09 0.86 0.00 0.00 177.93 178.58 1rja h ARG 82 N 0.45 0.10 0.05 2.45 2.43 0.34 -3.19 114.38 117.01 1rja h ARG 82 Ca 0.11 -0.06 -0.00 0.00 -0.81 0.00 0.00 59.98 59.22 1rja h ARG 82 Cb 0.14 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.70 1rja h ARG 82 CO -0.01 0.58 -0.02 0.00 -1.51 0.00 0.00 179.97 179.01 1rja h ALA 83 N 1.41 -0.16 -2.76 2.80 0.00 -1.09 -3.41 119.26 116.04 1rja h ALA 83 Ca 0.00 -0.01 -0.62 0.00 0.00 0.00 0.00 54.91 54.27 1rja h ALA 83 Cb 0.92 0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.69 1rja h ALA 83 CO 0.07 -0.16 -0.42 -1.14 0.00 0.00 0.00 179.25 177.61 1rja s GLN 84 N -1.58 3.53 -0.10 0.00 2.00 0.21 -4.95 119.66 118.78 1rja s GLN 84 Ca -0.01 -0.18 0.14 0.00 -2.00 0.00 0.00 55.36 53.31 1rja s GLN 84 Cb 0.00 -3.05 0.58 0.00 0.80 0.00 0.00 33.01 31.33 1rja s GLN 84 CO 0.03 0.63 1.45 -1.13 -0.50 0.00 0.00 175.29 175.77 1rja n SER 85 N 0.87 3.93 -4.69 6.67 3.41 -1.26 -4.14 113.62 118.40 1rja n SER 85 Ca -0.09 -2.38 -0.58 0.00 -0.26 0.00 0.00 58.87 55.56 1rja n SER 85 Cb 0.52 -0.52 -0.07 0.00 -0.26 0.00 0.00 64.21 63.88 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 0.82 2.12 -1.83 1.04 7.94 -1.26 0.63 117.00 126.46 1rja n LEU 86 Ca 0.20 1.09 -0.13 0.00 -1.11 0.00 0.00 56.01 56.07 1rja n LEU 86 Cb 0.75 -1.12 -0.03 0.00 0.53 0.00 0.00 43.42 43.55 1rja n LEU 86 CO 0.20 -0.59 -0.14 -1.54 -1.11 0.00 0.00 177.39 174.21 1rja n SER 87 N 4.76 -3.60 -3.45 1.96 3.41 -1.26 -4.89 113.62 110.55 1rja n SER 87 Ca 0.26 0.26 -0.17 0.00 -0.26 0.00 0.00 58.87 58.95 1rja n SER 87 Cb 0.12 -3.23 -0.11 0.00 -0.26 0.00 0.00 64.21 60.72 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 -2.31 -0.37 0.02 7.33 5.04 0.20 -4.93 115.29 120.26 1rja s HIS 88 Ca 0.00 0.15 -0.03 0.00 -1.54 0.00 0.00 55.06 53.64 1rja s HIS 88 Cb 0.00 -0.36 -0.01 0.00 0.04 0.00 0.00 32.58 32.25 1rja s HIS 88 CO 0.00 -0.71 0.17 0.41 -2.34 0.00 0.00 174.74 172.27 1rja n GLY 89 N 5.32 -0.31 3.39 1.59 0.00 -1.26 -4.52 105.19 109.40 1rja n GLY 89 Ca -0.04 0.13 -0.20 0.00 0.00 0.00 0.00 46.02 45.91 1rja n GLY 89 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1rja s LEU 90 N -7.70 1.91 -0.35 0.99 2.96 -1.26 -4.96 118.68 110.26 1rja s LEU 90 Ca -0.01 -1.41 -0.26 0.00 -0.22 0.00 0.00 54.13 52.22 1rja s LEU 90 Cb 0.01 -0.16 0.01 0.00 0.50 0.00 0.00 46.19 46.55 1rja s LEU 90 CO 0.06 -0.70 0.94 -0.13 -1.32 0.00 0.00 176.35 175.20 1rja s ARG 91 N -3.94 3.90 -0.86 1.98 0.52 -1.26 -4.78 118.95 114.51 1rja s ARG 91 Ca 0.36 0.68 -0.25 0.00 -0.52 0.00 0.00 55.73 56.00 1rja s ARG 91 Cb 0.08 -3.78 -0.20 0.00 0.52 0.00 0.00 34.95 31.56 1rja s ARG 91 CO 0.15 -0.91 2.49 1.28 0.02 0.00 0.00 175.30 178.33 1rja n LEU 92 N 6.72 0.54 0.00 2.53 4.32 -1.20 -4.56 117.00 125.35 1rja n LEU 92 Ca 0.08 -0.32 0.00 0.00 -0.02 0.00 0.00 56.01 55.75 1rja n LEU 92 Cb 0.48 -1.07 0.00 0.00 -1.62 0.00 0.00 43.42 41.21 1rja n LEU 92 CO 0.57 -1.28 0.00 0.00 -1.22 0.00 0.00 177.39 175.46 1rja n ALA 93 N 11.59 0.00 -2.13 -1.18 0.00 -1.12 -4.31 120.51 123.36 1rja n ALA 93 Ca 0.58 -0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.81 1rja n ALA 93 Cb 0.22 0.00 0.02 0.00 0.00 0.00 0.00 19.45 19.68 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 4.49 0.48 0.00 0.00 -1.26 -4.59 121.76 116.42 1rja s ALA 94 Ca 0.00 -1.82 -0.10 0.00 0.00 0.00 0.00 51.96 50.04 1rja s ALA 94 Cb 0.00 -1.28 -0.05 0.00 0.00 0.00 0.00 23.12 21.79 1rja s ALA 94 CO 0.00 -0.51 0.85 -1.25 0.00 0.00 0.00 175.76 174.85 1rja s PRO 95 N -4.41 3.69 -0.13 0.00 0.04 -0.37 -2.09 135.00 131.73 1rja s PRO 95 Ca 0.52 0.50 -0.29 0.00 0.04 0.00 0.00 61.00 61.77 1rja s PRO 95 Cb -0.06 -2.30 -0.04 0.00 0.04 0.00 0.00 34.50 32.15 1rja s PRO 95 CO 0.32 -0.22 1.61 0.00 0.04 0.00 0.00 177.00 178.76 1rja n ARG 97 N 7.31 2.42 0.00 0.00 3.00 -1.26 -4.78 116.66 123.35 1rja n ARG 97 Ca 0.18 0.87 0.00 0.00 -0.00 0.00 0.00 57.85 58.90 1rja n ARG 97 Cb 0.44 -2.85 0.00 0.00 0.00 0.00 0.00 32.46 30.05 1rja n ARG 97 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.63 179.26 1rja n LYS 98 N 7.27 0.00 -4.16 -0.14 5.02 -1.26 -4.94 118.16 119.96 1rja n LYS 98 Ca 0.23 0.00 -0.11 0.00 -2.02 0.00 0.00 58.31 56.40 1rja n LYS 98 Cb 0.35 0.00 -0.09 0.00 -0.02 0.00 0.00 35.03 35.27 1rja n LYS 98 CO 0.00 0.00 0.00 -1.58 -0.52 0.00 0.00 177.40 175.30 1rja s HIS 99 N 0.00 0.98 0.00 2.13 2.46 -1.26 -5.21 115.29 114.39 1rja s HIS 99 Ca 0.00 -1.24 0.00 0.00 0.47 0.00 0.00 55.06 54.29 1rja s HIS 99 Cb 0.00 -0.40 0.00 0.00 -0.13 0.00 0.00 32.58 32.05 1rja s HIS 99 CO 0.00 -0.71 0.00 -0.85 -2.47 0.00 0.00 174.74 170.71