#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rja s GLU 2 N 0.00 0.24 -0.15 4.33 2.02 -1.25 -5.02 118.70 118.87 1rja s GLU 2 Ca 0.00 -0.46 -0.16 0.00 0.02 0.00 0.00 54.97 54.37 1rja s GLU 2 Cb 0.00 -1.47 -0.24 0.00 0.10 0.00 0.00 34.13 32.52 1rja s GLU 2 CO 0.00 -0.90 0.36 -1.00 0.02 0.00 0.00 175.26 173.74 1rja h PRO 3 N 8.37 0.14 -3.20 0.39 0.13 -1.84 -1.56 132.00 134.44 1rja h PRO 3 Ca -0.18 -0.25 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 1rja h PRO 3 Cb 1.05 0.09 -0.00 0.00 0.13 0.00 0.00 31.00 32.27 1rja h PRO 3 CO 0.40 1.12 -0.10 1.87 -0.23 0.00 0.00 178.00 181.05 1rja n TRP 4 N -4.02 -0.39 -2.12 1.56 -0.00 -1.26 -3.41 117.44 107.79 1rja n TRP 4 Ca -0.30 0.18 -0.42 0.00 -0.00 0.00 0.00 57.50 56.97 1rja n TRP 4 Cb 0.85 -1.74 -0.03 0.00 -0.00 0.00 0.00 31.31 30.38 1rja n TRP 4 CO 0.00 0.00 0.00 -0.06 -0.00 0.00 0.00 177.69 177.63 1rja s PHE 5 N -0.14 2.92 0.08 5.87 0.08 -1.26 -3.03 117.98 122.50 1rja s PHE 5 Ca -0.00 0.75 -0.00 0.00 0.12 0.00 0.00 56.93 57.79 1rja s PHE 5 Cb 0.00 -3.75 -0.04 0.00 -0.57 0.00 0.00 43.02 38.66 1rja s PHE 5 CO 0.08 -2.78 0.23 -0.06 -0.10 0.00 0.00 175.22 172.59 1rja s PHE 6 N 1.89 3.51 -0.07 0.36 0.08 0.33 -4.90 117.98 119.18 1rja s PHE 6 Ca 0.67 0.27 0.21 0.00 0.12 0.00 0.00 56.93 58.19 1rja s PHE 6 Cb -0.36 -1.77 -0.31 0.00 -0.57 0.00 0.00 43.02 40.00 1rja s PHE 6 CO 0.29 0.57 0.39 0.41 -0.10 0.00 0.00 175.22 176.78 1rja n GLY 7 N 0.18 -1.01 2.76 4.36 0.00 -1.26 -4.18 105.19 106.03 1rja n GLY 7 Ca -0.05 -0.47 -0.04 0.00 0.00 0.00 0.00 46.02 45.46 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 0.85 2.00 0.90 0.00 -5.25 -1.26 -5.10 121.20 113.34 1rja s ILE 9 Ca 0.30 -3.08 -0.15 0.00 -0.99 0.00 0.00 60.65 56.73 1rja s ILE 9 Cb 0.03 -2.38 -0.03 0.00 2.95 0.00 0.00 42.46 43.03 1rja s ILE 9 CO -0.07 -0.89 0.13 -1.54 -1.79 0.00 0.00 174.94 170.77 1rja n SER 10 N 3.13 -2.89 0.09 4.36 3.41 -1.26 -4.42 113.62 116.04 1rja n SER 10 Ca 0.10 0.36 0.20 0.00 -0.26 0.00 0.00 58.87 59.27 1rja n SER 10 Cb 0.34 -1.09 0.75 0.00 -0.26 0.00 0.00 64.21 63.95 1rja n SER 10 CO 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 175.04 174.79 1rja h ARG 11 N -1.13 0.00 -0.04 4.33 2.43 -1.99 0.42 114.38 118.40 1rja h ARG 11 Ca -0.44 0.00 -0.11 0.00 -0.81 0.00 0.00 59.98 58.63 1rja h ARG 11 Cb 1.31 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.84 1rja h ARG 11 CO 0.34 0.00 -0.47 1.03 -1.51 0.00 0.00 179.97 179.36 1rja h SER 12 N 0.00 0.09 0.06 -3.80 0.87 -2.00 -2.89 113.55 105.87 1rja h SER 12 Ca 0.19 -0.04 -0.00 0.00 -1.23 0.00 0.00 61.79 60.71 1rja h SER 12 Cb 1.05 -0.03 0.00 0.00 -0.44 0.00 0.00 62.40 62.98 1rja h SER 12 CO -0.00 0.55 -0.03 -0.33 -0.53 0.00 0.00 176.83 176.49 1rja h GLU 13 N 0.07 -0.07 -1.19 2.24 5.08 -0.45 -3.08 114.58 117.19 1rja h GLU 13 Ca 0.00 0.00 0.34 0.00 -1.00 0.00 0.00 59.36 58.71 1rja h GLU 13 Cb 0.85 0.02 -0.05 0.00 0.50 0.00 0.00 28.75 30.07 1rja h GLU 13 CO 0.06 -0.05 0.88 0.00 -1.00 0.00 0.00 179.01 178.91 1rja h ALA 14 N -1.04 3.11 0.12 3.43 0.00 -1.58 2.16 119.26 125.46 1rja h ALA 14 Ca -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 1rja h ALA 14 Cb 0.06 0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.94 1rja h ALA 14 CO 0.01 -1.49 -0.06 0.28 0.00 0.00 0.00 179.25 177.99 1rja h VAL 15 N 0.00 1.07 0.00 0.00 2.07 -1.60 -0.77 116.25 117.01 1rja h VAL 15 Ca 0.56 -1.06 0.00 0.00 0.82 0.00 0.00 66.70 67.02 1rja h VAL 15 Cb 2.32 1.70 0.00 0.00 -1.52 0.00 0.00 31.29 33.79 1rja h VAL 15 CO -0.01 0.24 -0.06 -0.09 0.02 0.00 0.00 177.57 177.67 1rja h ARG 16 N -0.69 0.00 0.01 1.57 2.43 -0.63 -2.83 114.38 114.24 1rja h ARG 16 Ca -0.02 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.15 1rja h ARG 16 Cb 0.52 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.07 1rja h ARG 16 CO 0.03 0.00 -0.00 -0.09 -1.51 0.00 0.00 179.97 178.39 1rja h ARG 17 N 0.00 -0.01 -0.79 0.20 2.43 0.34 -1.98 114.38 114.57 1rja h ARG 17 Ca 0.00 0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.14 1rja h ARG 17 Cb 0.89 0.00 -0.04 0.00 -0.42 0.00 0.00 29.97 30.41 1rja h ARG 17 CO 0.00 0.80 0.36 -0.07 -1.51 0.00 0.00 179.97 179.55 1rja h LEU 18 N -0.94 1.04 -1.13 3.80 -0.00 -1.23 -2.09 115.31 114.75 1rja h LEU 18 Ca -0.00 -0.14 -0.01 0.00 -0.00 0.00 0.00 57.88 57.73 1rja h LEU 18 Cb 0.81 -0.27 -0.00 0.00 -0.00 0.00 0.00 40.66 41.21 1rja h LEU 18 CO 0.00 0.89 -0.03 1.56 -0.00 0.00 0.00 178.44 180.87 1rja h GLN 19 N 1.12 0.00 -6.28 1.13 4.20 -1.61 -3.41 115.11 110.25 1rja h GLN 19 Ca 0.27 0.00 -0.42 0.00 0.06 0.00 0.00 58.65 58.56 1rja h GLN 19 Cb 0.14 0.00 0.22 0.00 0.30 0.00 0.00 27.48 28.14 1rja h GLN 19 CO -0.03 0.03 -1.53 0.00 -0.67 0.00 0.00 178.83 176.62 1rja n ALA 20 N -2.11 -3.95 0.65 3.87 0.00 -0.74 -4.82 120.51 113.41 1rja n ALA 20 Ca 0.01 -1.25 0.04 0.00 0.00 0.00 0.00 53.44 52.24 1rja n ALA 20 Cb 0.37 -1.11 0.15 0.00 0.00 0.00 0.00 19.45 18.86 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 -0.26 2.13 0.00 0.00 0.28 -1.26 -3.34 120.64 118.19 1rja n GLU 21 Ca 0.00 -1.23 0.11 0.00 -0.16 0.00 0.00 57.16 55.88 1rja n GLU 21 Cb 0.61 -1.49 0.02 0.00 1.43 0.00 0.00 31.44 32.01 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 0.70 -0.93 3.37 -1.84 0.00 -1.26 -4.87 105.19 100.36 1rja n GLY 22 Ca 0.11 -0.53 -0.34 0.00 0.00 0.00 0.00 46.02 45.26 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 -2.91 4.38 -0.93 1.61 -0.87 -1.21 -4.26 114.94 110.74 1rja s ASN 23 Ca 0.11 -0.32 -0.00 0.00 -1.57 0.00 0.00 52.86 51.08 1rja s ASN 23 Cb 0.17 -1.73 0.32 0.00 -0.02 0.00 0.00 41.25 39.99 1rja s ASN 23 CO 0.77 0.06 1.54 0.00 -2.57 0.00 0.00 177.10 176.90 1rja n ALA 24 N 4.27 5.54 -1.68 0.60 0.00 -1.26 -4.92 120.51 123.05 1rja n ALA 24 Ca -0.18 -4.68 0.00 0.00 0.00 0.00 0.00 53.44 48.58 1rja n ALA 24 Cb 0.52 -1.87 0.00 0.00 0.00 0.00 0.00 19.45 18.09 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 0.21 -4.96 0.00 0.00 -2.24 -1.26 -4.66 114.28 101.38 1rja n THR 25 Ca 0.39 2.28 0.00 0.00 -2.27 0.00 0.00 64.05 64.45 1rja n THR 25 Cb 0.31 -3.10 0.00 0.00 -2.10 0.00 0.00 70.33 65.43 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 -0.63 3.05 3.69 3.38 0.00 -0.37 -4.45 105.19 109.86 1rja n GLY 26 Ca 0.00 0.00 -0.58 0.00 0.00 0.00 0.00 46.02 45.44 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 -0.52 -0.65 -2.40 4.61 0.00 -1.24 -3.11 120.51 117.20 1rja n ALA 27 Ca 0.00 0.43 -0.20 0.00 0.00 0.00 0.00 53.44 53.68 1rja n ALA 27 Cb 0.00 -2.13 -0.10 0.00 0.00 0.00 0.00 19.45 17.21 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 2.81 1.81 -0.15 0.00 -0.71 -0.70 -1.54 117.98 119.50 1rja s PHE 28 Ca 0.97 -0.82 -0.21 0.00 -1.04 0.00 0.00 56.93 55.83 1rja s PHE 28 Cb -1.13 -1.06 0.05 0.00 -1.21 0.00 0.00 43.02 39.67 1rja s PHE 28 CO 0.65 0.13 0.55 -0.48 -1.34 0.00 0.00 175.22 174.72 1rja s LEU 29 N -3.40 -0.11 -0.23 -1.99 -0.00 -0.76 -1.37 118.68 110.82 1rja s LEU 29 Ca 0.30 0.90 -0.01 0.00 -0.00 0.00 0.00 54.13 55.32 1rja s LEU 29 Cb 0.05 1.96 0.02 0.00 -0.00 0.00 0.00 46.19 48.22 1rja s LEU 29 CO 0.11 -0.31 -0.09 -0.63 -0.00 0.00 0.00 176.35 175.43 1rja s ILE 30 N -0.23 2.76 0.00 1.48 -1.09 -1.17 -1.97 121.20 120.98 1rja s ILE 30 Ca -0.04 -0.97 0.00 0.00 -2.23 0.00 0.00 60.65 57.41 1rja s ILE 30 Cb -0.03 -2.35 0.00 0.00 -1.58 0.00 0.00 42.46 38.50 1rja s ILE 30 CO 0.03 0.28 0.00 -2.11 -1.23 0.00 0.00 174.94 171.91 1rja n ARG 31 N 4.67 1.94 -3.82 2.79 1.85 -0.44 0.12 116.66 123.77 1rja n ARG 31 Ca -0.17 0.00 -0.28 0.00 -1.00 0.00 0.00 57.85 56.39 1rja n ARG 31 Cb 0.48 0.00 -0.03 0.00 -1.05 0.00 0.00 32.46 31.85 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 0.06 5.28 -0.45 8.89 -7.23 -1.26 -2.18 120.40 123.51 1rja s VAL 32 Ca 0.00 -0.42 -0.28 0.00 -1.81 0.00 0.00 61.98 59.47 1rja s VAL 32 Cb 0.00 -3.70 -0.08 0.00 0.56 0.00 0.00 36.38 33.16 1rja s VAL 32 CO 0.00 -0.05 2.37 -1.20 -0.31 0.00 0.00 175.10 175.92 1rja n SER 33 N -0.30 2.40 0.21 4.85 7.64 -1.03 -4.48 113.62 122.90 1rja n SER 33 Ca -0.05 -0.22 0.10 0.00 1.01 0.00 0.00 58.87 59.71 1rja n SER 33 Cb 0.53 -1.51 0.26 0.00 -1.01 0.00 0.00 64.21 62.48 1rja n SER 33 CO 0.00 0.00 0.00 -0.33 -3.01 0.00 0.00 175.04 171.70 1rja h GLU 34 N 17.46 0.00 0.00 1.43 4.39 -1.94 -3.38 114.58 132.54 1rja h GLU 34 Ca -0.27 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.39 1rja h GLU 34 Cb 1.27 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.91 1rja h GLU 34 CO 1.12 0.17 -0.66 1.63 -1.16 0.00 0.00 179.01 180.11 1rja n LYS 35 N -3.19 0.13 0.00 2.33 5.02 -1.26 -5.07 118.16 116.12 1rja n LYS 35 Ca 0.02 0.05 0.00 0.00 -2.02 0.00 0.00 58.31 56.37 1rja n LYS 35 Cb 0.53 -0.72 0.00 0.00 -0.02 0.00 0.00 35.03 34.82 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 -3.56 -0.35 0.00 1.97 -0.02 -1.26 -5.06 135.00 126.72 1rja n PRO 36 Ca -0.07 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.41 1rja n PRO 36 Cb 0.30 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.78 1rja n PRO 36 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1rja n SER 37 N -1.63 0.00 -3.35 2.55 2.88 -1.26 -4.87 113.62 107.94 1rja n SER 37 Ca 0.00 0.00 -0.39 0.00 -1.33 0.00 0.00 58.87 57.15 1rja n SER 37 Cb 0.00 0.00 0.02 0.00 -0.75 0.00 0.00 64.21 63.48 1rja n SER 37 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1rja n ALA 38 N -3.00 6.05 -3.70 -1.46 0.00 -1.26 -4.71 120.51 112.44 1rja n ALA 38 Ca 0.00 -4.48 -0.06 0.00 0.00 0.00 0.00 53.44 48.90 1rja n ALA 38 Cb 0.00 -1.96 -0.02 0.00 0.00 0.00 0.00 19.45 17.47 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 -0.22 1.02 -4.01 0.00 8.00 -1.26 -4.27 116.55 115.81 1rja n ASP 39 Ca 0.47 -1.49 -0.16 0.00 0.71 0.00 0.00 54.79 54.32 1rja n ASP 39 Cb 0.28 0.23 -0.14 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 -1.88 0.66 -0.14 1.24 1.51 0.59 -2.46 117.35 116.88 1rja s TYR 40 Ca 0.05 -0.21 -0.01 0.00 -1.01 0.00 0.00 57.07 55.89 1rja s TYR 40 Cb 0.00 -0.42 -0.02 0.00 -0.11 0.00 0.00 41.96 41.42 1rja s TYR 40 CO 0.03 -0.02 -0.11 0.14 -1.11 0.00 0.00 175.55 174.48 1rja s VAL 41 N -0.45 3.20 -0.11 0.71 -7.23 -0.93 0.23 120.40 115.82 1rja s VAL 41 Ca 0.00 -0.61 0.00 0.00 -1.81 0.00 0.00 61.98 59.56 1rja s VAL 41 Cb -0.04 -2.36 -0.02 0.00 0.56 0.00 0.00 36.38 34.52 1rja s VAL 41 CO 0.00 0.52 -0.10 -0.22 -0.31 0.00 0.00 175.10 174.99 1rja s LEU 42 N 0.38 2.92 0.32 1.32 2.96 0.42 -1.32 118.68 125.68 1rja s LEU 42 Ca -0.09 -0.20 0.09 0.00 -0.22 0.00 0.00 54.13 53.70 1rja s LEU 42 Cb -0.16 -1.65 -0.06 0.00 0.50 0.00 0.00 46.19 44.82 1rja s LEU 42 CO 0.05 0.24 -0.09 -0.94 -1.32 0.00 0.00 176.35 174.29 1rja s SER 43 N -0.07 3.48 -0.16 3.68 1.04 -0.83 0.20 113.70 121.03 1rja s SER 43 Ca -0.01 -1.19 -0.20 0.00 0.48 0.00 0.00 55.95 55.03 1rja s SER 43 Cb -0.14 -0.30 0.05 0.00 0.10 0.00 0.00 66.02 65.74 1rja s SER 43 CO 0.03 -0.23 0.54 0.54 0.98 0.00 0.00 173.24 175.10 1rja s VAL 44 N -2.71 0.01 -0.88 5.02 0.11 -0.19 -1.83 120.40 119.93 1rja s VAL 44 Ca 0.32 -0.05 0.12 0.00 -2.93 0.00 0.00 61.98 59.43 1rja s VAL 44 Cb 0.02 -0.77 0.10 0.00 -1.53 0.00 0.00 36.38 34.20 1rja s VAL 44 CO 0.15 -0.03 1.36 -1.14 -3.33 0.00 0.00 175.10 172.12 1rja n ARG 45 N 2.39 0.03 0.00 1.54 0.63 -0.59 -0.26 116.66 120.40 1rja n ARG 45 Ca -0.15 0.38 0.00 0.00 -0.92 0.00 0.00 57.85 57.16 1rja n ARG 45 Cb 0.56 -1.58 0.00 0.00 0.45 0.00 0.00 32.46 31.89 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 -1.65 0.00 -0.14 6.15 9.92 -1.25 0.04 116.55 129.62 1rja n ASP 46 Ca 0.02 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.28 1rja n ASP 46 Cb 0.11 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.59 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 0.02 0.00 -3.53 5.66 -1.26 -1.24 114.28 113.93 1rja n THR 47 Ca 0.00 -0.02 0.00 0.00 -3.05 0.00 0.00 64.05 60.98 1rja n THR 47 Cb 0.00 0.85 0.00 0.00 -1.55 0.00 0.00 70.33 69.63 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 -0.01 0.00 -0.12 1.09 6.02 0.11 -4.96 117.38 119.51 1rja n GLN 48 Ca 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 57.00 56.96 1rja n GLN 48 Cb 0.56 0.00 0.02 0.00 1.02 0.00 0.00 30.24 31.84 1rja n GLN 48 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1rja n ALA 49 N 0.00 -0.32 -2.65 -1.58 0.00 -1.23 -4.55 120.51 110.18 1rja n ALA 49 Ca 0.00 -0.17 -0.32 0.00 0.00 0.00 0.00 53.44 52.95 1rja n ALA 49 Cb 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 19.45 19.35 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 -1.21 3.95 -0.25 0.00 1.01 -1.26 -3.91 120.40 118.73 1rja s VAL 50 Ca 0.07 -0.71 -0.02 0.00 0.00 0.00 0.00 61.98 61.33 1rja s VAL 50 Cb -0.01 -2.76 0.08 0.00 0.00 0.00 0.00 36.38 33.69 1rja s VAL 50 CO 0.05 0.36 0.05 -0.13 0.00 0.00 0.00 175.10 175.43 1rja s ARG 51 N -1.58 0.77 0.53 2.72 0.52 0.64 -4.94 118.95 117.61 1rja s ARG 51 Ca 0.19 -0.75 -0.07 0.00 -0.52 0.00 0.00 55.73 54.58 1rja s ARG 51 Cb -0.11 -2.08 -0.04 0.00 0.52 0.00 0.00 34.95 33.24 1rja s ARG 51 CO 0.10 -0.79 0.87 -1.01 0.02 0.00 0.00 175.30 174.49 1rja s HIS 52 N 1.72 3.58 -0.16 -0.53 3.76 -1.26 -1.02 115.29 121.37 1rja s HIS 52 Ca 0.03 0.97 -0.12 0.00 -0.15 0.00 0.00 55.06 55.79 1rja s HIS 52 Cb -0.17 -2.45 0.05 0.00 1.11 0.00 0.00 32.58 31.11 1rja s HIS 52 CO -0.16 -0.43 0.42 0.71 -0.85 0.00 0.00 174.74 174.43 1rja s TYR 53 N -2.90 -0.53 -0.32 1.40 2.02 0.55 -4.88 117.35 112.70 1rja s TYR 53 Ca 0.50 1.20 -0.25 0.00 -0.37 0.00 0.00 57.07 58.15 1rja s TYR 53 Cb -0.11 0.21 0.01 0.00 -0.40 0.00 0.00 41.96 41.67 1rja s TYR 53 CO 0.48 -0.28 0.87 0.21 -1.57 0.00 0.00 175.55 175.26 1rja s LYS 54 N 0.75 3.97 -0.51 -0.62 2.36 -1.26 0.16 119.74 124.59 1rja s LYS 54 Ca -0.04 0.69 -0.14 0.00 -2.55 0.00 0.00 55.97 53.93 1rja s LYS 54 Cb -0.05 -3.74 0.12 0.00 -1.05 0.00 0.00 37.83 33.11 1rja s LYS 54 CO -0.05 -0.76 0.45 0.42 1.55 0.00 0.00 175.35 176.95 1rja s ILE 55 N 3.16 4.92 0.11 5.43 1.01 0.62 -4.01 121.20 132.44 1rja s ILE 55 Ca 0.36 -1.54 -0.26 0.00 0.00 0.00 0.00 60.65 59.21 1rja s ILE 55 Cb -0.13 -4.16 -0.07 0.00 0.01 0.00 0.00 42.46 38.11 1rja s ILE 55 CO 0.14 -0.82 0.80 0.86 0.00 0.00 0.00 174.94 175.92 1rja s TRP 56 N 1.53 3.83 0.27 3.97 -0.11 -1.14 -0.30 118.94 127.00 1rja s TRP 56 Ca 0.04 1.60 -0.10 0.00 1.22 0.00 0.00 56.10 58.86 1rja s TRP 56 Cb -0.28 -2.83 -0.07 0.00 -1.50 0.00 0.00 33.47 28.78 1rja s TRP 56 CO 0.02 0.38 0.61 0.50 -4.62 0.00 0.00 176.95 173.84 1rja s ARG 57 N -0.56 3.81 -0.07 5.86 3.52 -1.26 -0.78 118.95 129.48 1rja s ARG 57 Ca 0.38 0.33 0.10 0.00 -0.13 0.00 0.00 55.73 56.41 1rja s ARG 57 Cb -0.22 -2.58 0.40 0.00 -1.56 0.00 0.00 34.95 30.99 1rja s ARG 57 CO 0.26 0.23 1.24 0.54 -0.81 0.00 0.00 175.30 176.76 1rja n ARG 58 N -0.43 2.55 -1.75 5.12 1.74 -0.89 -4.88 116.66 118.12 1rja n ARG 58 Ca 0.01 -1.59 -0.17 0.00 -0.77 0.00 0.00 57.85 55.33 1rja n ARG 58 Cb 0.53 -1.62 -0.05 0.00 -1.02 0.00 0.00 32.46 30.29 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 0.51 -0.38 -1.95 7.54 0.00 -1.26 -4.66 120.51 120.30 1rja n ALA 59 Ca 0.14 0.23 -0.04 0.00 0.00 0.00 0.00 53.44 53.77 1rja n ALA 59 Cb 0.56 -1.73 -0.04 0.00 0.00 0.00 0.00 19.45 18.24 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 -0.48 0.64 0.90 0.00 0.00 -1.26 -5.06 105.19 99.93 1rja n GLY 60 Ca -0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 0.09 3.59 -0.02 0.00 -1.26 -5.11 105.19 102.48 1rja n GLY 61 Ca -0.15 -0.40 -0.06 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.25 0.41 -0.00 1.61 3.52 0.30 -4.18 118.95 118.35 1rja s ARG 62 Ca 0.00 -0.01 0.01 0.00 -0.13 0.00 0.00 55.73 55.60 1rja s ARG 62 Cb 0.00 0.19 -0.00 0.00 -1.56 0.00 0.00 34.95 33.58 1rja s ARG 62 CO 0.00 -0.15 -0.04 -0.51 -0.81 0.00 0.00 175.30 173.79 1rja s LEU 63 N -1.56 2.00 -0.29 -0.88 2.01 0.51 -2.10 118.68 118.38 1rja s LEU 63 Ca 0.05 -0.08 0.02 0.00 0.01 0.00 0.00 54.13 54.13 1rja s LEU 63 Cb -0.01 -0.22 0.16 0.00 0.01 0.00 0.00 46.19 46.13 1rja s LEU 63 CO -0.04 0.05 0.40 -1.38 1.01 0.00 0.00 176.35 176.40 1rja s HIS 64 N -0.09 -0.97 0.17 0.29 -3.43 0.04 0.16 115.29 111.45 1rja s HIS 64 Ca 0.02 0.29 0.35 0.00 -0.80 0.00 0.00 55.06 54.91 1rja s HIS 64 Cb -0.02 -0.18 1.59 0.00 -1.43 0.00 0.00 32.58 32.55 1rja s HIS 64 CO -0.00 -0.98 2.04 -0.07 -2.00 0.00 0.00 174.74 173.73 1rja h LEU 65 N 8.17 0.00 -8.77 5.38 4.07 -1.70 -3.01 115.31 119.45 1rja h LEU 65 Ca -0.09 0.00 -0.31 0.00 0.08 0.00 0.00 57.88 57.56 1rja h LEU 65 Cb 1.12 0.00 -0.15 0.00 1.08 0.00 0.00 40.66 42.71 1rja h LEU 65 CO 0.27 0.00 -0.60 0.21 -1.08 0.00 0.00 178.44 177.24 1rja s ASN 66 N -5.30 0.79 0.00 -0.43 3.84 -1.26 -4.74 114.94 107.84 1rja s ASN 66 Ca -0.00 -1.43 0.00 0.00 0.21 0.00 0.00 52.86 51.64 1rja s ASN 66 Cb 0.10 0.31 0.00 0.00 -0.55 0.00 0.00 41.25 41.11 1rja s ASN 66 CO 0.47 -0.82 0.60 -0.62 -2.79 0.00 0.00 177.10 173.94 1rja n GLU 67 N -0.40 0.96 -0.30 0.43 4.71 -1.26 -3.12 120.64 121.66 1rja n GLU 67 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.16 1rja n GLU 67 Cb 0.66 -1.37 0.00 0.00 -1.01 0.00 0.00 31.44 29.72 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 0.14 1.60 -3.14 0.62 0.00 -1.26 -4.97 120.51 113.50 1rja n ALA 68 Ca 0.00 -0.31 -0.20 0.00 0.00 0.00 0.00 53.44 52.93 1rja n ALA 68 Cb 0.30 -0.12 -0.03 0.00 0.00 0.00 0.00 19.45 19.60 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 0.51 -3.00 0.00 0.24 -1.18 -5.05 118.33 109.84 1rja n VAL 69 Ca 0.00 -4.79 -0.40 0.00 -2.04 0.00 0.00 64.34 57.11 1rja n VAL 69 Cb 0.55 -0.51 -0.05 0.00 -1.47 0.00 0.00 33.84 32.35 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 -2.64 7.26 -0.16 -1.34 0.01 -1.25 -3.86 113.70 111.72 1rja s SER 70 Ca 0.42 1.50 -0.06 0.00 1.31 0.00 0.00 55.95 59.11 1rja s SER 70 Cb 0.33 -2.47 0.07 0.00 0.21 0.00 0.00 66.02 64.17 1rja s SER 70 CO -0.09 0.10 0.35 -0.36 0.41 0.00 0.00 173.24 173.64 1rja s PHE 71 N -0.48 -0.59 0.10 2.43 0.08 0.42 -4.88 117.98 115.06 1rja s PHE 71 Ca 0.37 1.23 0.06 0.00 0.12 0.00 0.00 56.93 58.71 1rja s PHE 71 Cb -0.21 0.15 0.37 0.00 -0.57 0.00 0.00 43.02 42.76 1rja s PHE 71 CO 0.24 -0.39 0.43 1.47 -0.10 0.00 0.00 175.22 176.86 1rja n LEU 72 N 5.11 0.09 0.00 -0.37 -0.00 -1.26 0.19 117.00 120.75 1rja n LEU 72 Ca -0.11 0.43 -0.07 0.00 -0.00 0.00 0.00 56.01 56.26 1rja n LEU 72 Cb 0.51 -0.21 -0.00 0.00 -0.00 0.00 0.00 43.42 43.71 1rja n LEU 72 CO 0.03 -0.48 0.20 -0.24 -0.00 0.00 0.00 177.39 176.90 1rja n SER 73 N -3.52 -1.08 0.32 1.45 2.88 -1.26 -0.54 113.62 111.87 1rja n SER 73 Ca 0.10 -2.05 -0.14 0.00 -1.33 0.00 0.00 58.87 55.45 1rja n SER 73 Cb 0.37 1.88 -0.07 0.00 -0.75 0.00 0.00 64.21 65.64 1rja n SER 73 CO 0.00 0.00 0.00 -0.07 -1.23 0.00 0.00 175.04 173.74 1rja h LEU 74 N 0.00 -0.73 -1.23 2.46 3.38 -1.95 0.62 115.31 117.86 1rja h LEU 74 Ca -0.18 0.01 0.40 0.00 0.09 0.00 0.00 57.88 58.21 1rja h LEU 74 Cb 0.73 0.19 -0.14 0.00 0.09 0.00 0.00 40.66 41.52 1rja h LEU 74 CO 0.24 -0.34 0.72 1.55 0.09 0.00 0.00 178.44 180.70 1rja h PRO 75 N -1.21 0.12 0.00 1.13 0.13 -1.98 1.44 132.00 131.63 1rja h PRO 75 Ca -0.09 -0.01 -0.28 0.00 -0.87 0.00 0.00 66.00 64.76 1rja h PRO 75 Cb 0.67 -0.03 -0.05 0.00 0.13 0.00 0.00 31.00 31.73 1rja h PRO 75 CO 0.14 0.08 -1.61 0.93 -0.23 0.00 0.00 178.00 177.32 1rja h GLU 76 N 0.12 0.00 -0.61 0.86 4.39 -1.92 -2.86 114.58 114.56 1rja h GLU 76 Ca 0.80 0.00 -0.09 0.00 0.34 0.00 0.00 59.36 60.42 1rja h GLU 76 Cb 2.29 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 30.92 1rja h GLU 76 CO -0.53 0.55 0.04 1.25 -1.16 0.00 0.00 179.01 179.16 1rja h LEU 77 N 0.00 1.01 -0.35 1.33 7.12 0.74 -2.64 115.31 122.52 1rja h LEU 77 Ca -0.25 -0.26 -0.19 0.00 0.13 0.00 0.00 57.88 57.31 1rja h LEU 77 Cb 1.97 -0.27 -0.01 0.00 -0.53 0.00 0.00 40.66 41.82 1rja h LEU 77 CO 0.08 1.04 -0.81 0.58 -0.13 0.00 0.00 178.44 179.20 1rja h VAL 78 N 0.96 1.42 -0.52 1.05 2.07 0.61 -3.02 116.25 118.82 1rja h VAL 78 Ca 0.18 -2.34 0.10 0.00 0.82 0.00 0.00 66.70 65.45 1rja h VAL 78 Cb 0.50 2.28 -0.11 0.00 -1.52 0.00 0.00 31.29 32.44 1rja h VAL 78 CO 0.02 0.69 -0.32 -1.13 0.02 0.00 0.00 177.57 176.86 1rja h ASN 79 N 0.20 -1.09 -0.43 0.57 -1.24 -1.23 0.95 115.58 113.31 1rja h ASN 79 Ca -0.04 0.21 -0.09 0.00 0.71 0.00 0.00 56.30 57.09 1rja h ASN 79 Cb 1.40 0.54 -0.02 0.00 0.73 0.00 0.00 38.32 40.97 1rja h ASN 79 CO 0.13 -0.30 -0.05 0.22 -1.29 0.00 0.00 177.43 176.14 1rja h TYR 80 N -0.19 0.94 -0.55 0.67 3.20 -1.59 -2.39 116.97 117.07 1rja h TYR 80 Ca 0.21 -0.16 -0.00 0.00 3.14 0.00 0.00 58.73 61.93 1rja h TYR 80 Cb 0.54 -0.25 -0.03 0.00 1.54 0.00 0.00 36.73 38.54 1rja h TYR 80 CO -0.59 0.88 0.34 0.45 -1.64 0.00 0.00 178.16 177.60 1rja h HIS 81 N 0.79 0.70 -0.40 -3.82 3.86 -0.54 0.24 115.15 115.98 1rja h HIS 81 Ca 0.14 0.01 -0.08 0.00 -1.16 0.00 0.00 60.37 59.28 1rja h HIS 81 Cb 0.54 -0.23 -0.01 0.00 1.06 0.00 0.00 27.41 28.77 1rja h HIS 81 CO 0.03 0.46 -0.08 -0.09 0.86 0.00 0.00 177.93 179.12 1rja h ARG 82 N 0.75 0.76 0.23 2.45 1.12 0.13 -2.99 114.38 116.81 1rja h ARG 82 Ca 0.20 -0.28 -0.01 0.00 -1.11 0.00 0.00 59.98 58.78 1rja h ARG 82 Cb -0.04 -0.05 0.00 0.00 -0.01 0.00 0.00 29.97 29.87 1rja h ARG 82 CO -0.04 0.88 -0.11 0.00 -3.11 0.00 0.00 179.97 177.60 1rja h ALA 83 N 0.85 -0.47 -2.70 2.80 0.00 -1.11 -3.35 119.26 115.29 1rja h ALA 83 Ca 0.10 -0.07 -0.65 0.00 0.00 0.00 0.00 54.91 54.30 1rja h ALA 83 Cb 0.59 0.12 -0.07 0.00 0.00 0.00 0.00 17.79 18.43 1rja h ALA 83 CO 0.04 -0.44 -0.42 -1.14 0.00 0.00 0.00 179.25 177.29 1rja s GLN 84 N -2.62 3.61 -0.10 0.00 2.00 0.80 -4.90 119.66 118.45 1rja s GLN 84 Ca -0.04 -0.01 0.14 0.00 -2.00 0.00 0.00 55.36 53.45 1rja s GLN 84 Cb 0.00 -3.22 0.60 0.00 0.80 0.00 0.00 33.01 31.20 1rja s GLN 84 CO 0.13 0.72 1.48 -1.13 -0.50 0.00 0.00 175.29 175.98 1rja n SER 85 N 2.08 4.08 -0.03 6.67 3.41 -1.26 -4.07 113.62 124.50 1rja n SER 85 Ca -0.18 -2.41 -0.01 0.00 -0.26 0.00 0.00 58.87 56.00 1rja n SER 85 Cb 0.54 -0.54 -0.01 0.00 -0.26 0.00 0.00 64.21 63.94 1rja n SER 85 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 1rja h LEU 86 N 3.34 -0.23 -3.98 1.04 5.85 -1.91 -1.95 115.31 117.46 1rja h LEU 86 Ca 0.00 0.03 -0.52 0.00 0.84 0.00 0.00 57.88 58.24 1rja h LEU 86 Cb 1.29 0.10 -0.31 0.00 0.37 0.00 0.00 40.66 42.11 1rja h LEU 86 CO 0.22 -0.04 0.66 -1.54 -0.34 0.00 0.00 178.44 177.40 1rja n SER 87 N -3.13 3.78 -3.69 1.25 3.41 -1.26 -4.88 113.62 109.10 1rja n SER 87 Ca -0.00 -3.60 -0.10 0.00 -0.26 0.00 0.00 58.87 54.91 1rja n SER 87 Cb 0.03 -0.84 -0.10 0.00 -0.26 0.00 0.00 64.21 63.05 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 -3.27 -0.68 0.22 7.33 2.46 -0.73 -4.83 115.29 115.77 1rja s HIS 88 Ca 0.57 1.47 -0.16 0.00 0.47 0.00 0.00 55.06 57.40 1rja s HIS 88 Cb 0.48 0.32 0.23 0.00 -0.13 0.00 0.00 32.58 33.48 1rja s HIS 88 CO 0.11 -0.36 1.59 0.78 -2.47 0.00 0.00 174.74 174.38 1rja h GLY 89 N 6.73 0.23 -4.09 1.59 0.00 -1.90 -3.40 103.07 102.22 1rja h GLY 89 Ca -0.33 0.36 -0.34 0.00 0.00 0.00 0.00 47.33 47.01 1rja h GLY 89 CO 0.25 -0.25 -0.75 -2.27 0.00 0.00 0.00 176.54 173.52 1rja s LEU 90 N -10.88 2.34 -0.45 3.11 2.96 -1.26 -4.96 118.68 109.54 1rja s LEU 90 Ca -0.14 -0.71 -0.27 0.00 -0.22 0.00 0.00 54.13 52.79 1rja s LEU 90 Cb 0.19 -0.34 -0.05 0.00 0.50 0.00 0.00 46.19 46.49 1rja s LEU 90 CO 0.72 -0.20 2.23 -0.13 -1.32 0.00 0.00 176.35 177.66 1rja s ARG 91 N -2.29 2.48 -0.88 1.98 0.52 -1.26 -4.81 118.95 114.68 1rja s ARG 91 Ca 0.01 1.40 -0.30 0.00 -0.52 0.00 0.00 55.73 56.32 1rja s ARG 91 Cb -0.06 -4.48 -0.19 0.00 0.52 0.00 0.00 34.95 30.74 1rja s ARG 91 CO 0.01 -2.85 2.63 1.28 0.02 0.00 0.00 175.30 176.38 1rja n LEU 92 N 14.15 0.73 0.00 2.53 4.77 -1.13 -4.71 117.00 133.33 1rja n LEU 92 Ca 0.32 0.01 0.00 0.00 -0.03 0.00 0.00 56.01 56.30 1rja n LEU 92 Cb 0.52 -1.07 0.00 0.00 -2.33 0.00 0.00 43.42 40.54 1rja n LEU 92 CO 0.70 -0.93 0.00 0.00 -1.33 0.00 0.00 177.39 175.82 1rja n ALA 93 N 11.70 0.21 -2.00 -1.18 0.00 -1.18 -4.18 120.51 123.87 1rja n ALA 93 Ca 0.59 -0.07 -0.22 0.00 0.00 0.00 0.00 53.44 53.75 1rja n ALA 93 Cb 0.15 0.00 0.08 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 -4.18 4.08 0.50 0.00 0.00 -1.26 -3.90 121.76 117.00 1rja s ALA 94 Ca 0.00 -1.81 -0.01 0.00 0.00 0.00 0.00 51.96 50.15 1rja s ALA 94 Cb 0.00 -1.83 0.01 0.00 0.00 0.00 0.00 23.12 21.30 1rja s ALA 94 CO 0.00 -1.12 0.73 -1.25 0.00 0.00 0.00 175.76 174.12 1rja s PRO 95 N -4.90 2.92 -0.53 0.00 0.04 -0.59 -1.72 135.00 130.22 1rja s PRO 95 Ca 0.63 -0.47 -0.28 0.00 0.04 0.00 0.00 61.00 60.93 1rja s PRO 95 Cb -0.06 -2.49 0.03 0.00 0.04 0.00 0.00 34.50 32.01 1rja s PRO 95 CO 0.41 -0.44 1.12 0.00 0.04 0.00 0.00 177.00 178.13 1rja s ARG 97 N 4.54 4.09 -0.17 0.00 0.52 -1.26 -5.00 118.95 121.67 1rja s ARG 97 Ca 0.43 0.65 -0.13 0.00 -0.52 0.00 0.00 55.73 56.16 1rja s ARG 97 Cb -0.08 -2.86 -0.06 0.00 0.52 0.00 0.00 34.95 32.47 1rja s ARG 97 CO 0.27 0.41 -0.18 1.63 0.02 0.00 0.00 175.30 177.45 1rja n LYS 98 N 0.63 0.49 -1.35 3.54 5.02 -1.26 -4.66 118.16 120.57 1rja n LYS 98 Ca -0.03 0.44 -0.01 0.00 -2.02 0.00 0.00 58.31 56.69 1rja n LYS 98 Cb 0.52 -1.62 0.01 0.00 -0.02 0.00 0.00 35.03 33.91 1rja n LYS 98 CO 0.00 0.00 0.00 -2.39 -0.52 0.00 0.00 177.40 174.49 1rja n HIS 99 N -4.53 -0.27 -0.48 2.13 1.44 -1.26 -4.86 115.22 107.39 1rja n HIS 99 Ca -0.15 -0.26 0.00 0.00 -2.01 0.00 0.00 57.72 55.30 1rja n HIS 99 Cb 0.42 0.60 0.00 0.00 0.12 0.00 0.00 29.99 31.13 1rja n HIS 99 CO 0.00 0.00 0.00 0.39 -2.81 0.00 0.00 176.34 173.92