#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 0.49 0.10 4.33 2.56 -1.26 -4.86 118.70 120.06 1rja s GLU 2 Ca 0.00 0.04 -0.32 0.00 0.00 0.00 0.00 54.97 54.69 1rja s GLU 2 Cb 0.00 -0.66 -0.11 0.00 2.00 0.00 0.00 34.13 35.36 1rja s GLU 2 CO 0.00 -0.15 1.83 -0.35 -0.56 0.00 0.00 175.26 176.03 1rja n PRO 3 N 4.31 2.68 -1.60 4.30 -0.04 -1.26 -3.90 135.00 139.48 1rja n PRO 3 Ca -0.22 0.98 -0.43 0.00 -0.04 0.00 0.00 63.50 63.79 1rja n PRO 3 Cb 0.50 -2.86 -0.03 0.00 -0.04 0.00 0.00 33.50 31.07 1rja n PRO 3 CO 0.00 0.00 0.00 -0.46 -0.04 0.00 0.00 175.50 175.00 1rja s TRP 4 N 2.86 1.16 0.05 0.54 -0.00 -1.14 -4.37 118.94 118.03 1rja s TRP 4 Ca 0.83 0.53 -0.31 0.00 -0.00 0.00 0.00 56.10 57.16 1rja s TRP 4 Cb -0.52 -3.93 -0.06 0.00 -0.00 0.00 0.00 33.47 28.96 1rja s TRP 4 CO 0.39 -4.11 1.37 -0.06 -0.00 0.00 0.00 176.95 174.54 1rja s PHE 5 N 8.29 3.08 -0.34 5.86 0.40 -1.26 -2.74 117.98 131.28 1rja s PHE 5 Ca 1.01 0.93 0.02 0.00 -0.60 0.00 0.00 56.93 58.29 1rja s PHE 5 Cb -0.33 -3.64 0.15 0.00 0.51 0.00 0.00 43.02 39.71 1rja s PHE 5 CO 0.35 -2.27 0.36 -0.06 0.70 0.00 0.00 175.22 174.30 1rja s PHE 6 N 1.73 -0.46 -1.85 0.36 0.08 0.32 -4.89 117.98 113.27 1rja s PHE 6 Ca 0.63 -0.46 0.02 0.00 0.12 0.00 0.00 56.93 57.24 1rja s PHE 6 Cb -0.33 -0.38 0.06 0.00 -0.57 0.00 0.00 43.02 41.79 1rja s PHE 6 CO 0.28 -0.96 0.99 0.41 -0.10 0.00 0.00 175.22 175.84 1rja n GLY 7 N 4.73 -0.37 0.00 4.36 0.00 -1.26 -3.15 105.19 109.50 1rja n GLY 7 Ca 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.00 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 -0.40 4.84 0.69 0.00 -5.25 -1.19 -5.05 121.20 114.83 1rja s ILE 9 Ca 0.00 1.84 -0.07 0.00 -0.99 0.00 0.00 60.65 61.43 1rja s ILE 9 Cb 0.00 -4.22 0.05 0.00 2.95 0.00 0.00 42.46 41.24 1rja s ILE 9 CO 0.00 0.24 1.00 -0.94 -1.79 0.00 0.00 174.94 173.45 1rja s SER 10 N 0.66 4.98 0.60 4.36 1.04 -1.26 -4.77 113.70 119.31 1rja s SER 10 Ca 0.46 0.55 0.29 0.00 0.48 0.00 0.00 55.95 57.74 1rja s SER 10 Cb -0.20 -1.27 1.67 0.00 0.10 0.00 0.00 66.02 66.31 1rja s SER 10 CO 0.25 -1.49 2.07 -0.09 0.98 0.00 0.00 173.24 174.96 1rja h ARG 11 N -0.54 0.00 -0.03 4.02 9.65 -1.98 0.11 114.38 125.61 1rja h ARG 11 Ca -0.45 0.00 -0.20 0.00 -1.10 0.00 0.00 59.98 58.23 1rja h ARG 11 Cb 1.30 0.00 -0.00 0.00 -1.39 0.00 0.00 29.97 29.88 1rja h ARG 11 CO 0.61 0.00 -0.83 0.66 2.80 0.00 0.00 179.97 183.21 1rja h SER 12 N 0.00 0.46 0.28 -3.80 4.64 -2.01 -3.06 113.55 110.06 1rja h SER 12 Ca 0.09 -0.34 -0.31 0.00 -0.47 0.00 0.00 61.79 60.77 1rja h SER 12 Cb 0.57 -0.14 0.03 0.00 -0.31 0.00 0.00 62.40 62.55 1rja h SER 12 CO -0.00 1.11 -1.32 -0.33 -0.87 0.00 0.00 176.83 175.41 1rja h GLU 13 N 0.23 0.52 -0.92 4.77 4.39 -1.20 -3.13 114.58 119.24 1rja h GLU 13 Ca -0.05 -0.79 0.03 0.00 0.34 0.00 0.00 59.36 58.89 1rja h GLU 13 Cb 1.44 0.28 -0.05 0.00 -0.10 0.00 0.00 28.75 30.31 1rja h GLU 13 CO 0.14 1.36 0.60 0.00 -1.16 0.00 0.00 179.01 179.95 1rja h ALA 14 N 0.31 1.22 0.24 3.43 0.00 -1.22 1.90 119.26 125.14 1rja h ALA 14 Ca -0.20 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 1rja h ALA 14 Cb 2.01 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 19.48 1rja h ALA 14 CO 0.24 0.47 -0.12 -0.39 0.00 0.00 0.00 179.25 179.45 1rja h VAL 15 N 1.16 0.82 -0.39 0.00 -1.51 -1.62 0.28 116.25 115.00 1rja h VAL 15 Ca 0.37 -0.52 -0.08 0.00 -1.23 0.00 0.00 66.70 65.24 1rja h VAL 15 Cb -0.00 1.11 -0.02 0.00 -2.13 0.00 0.00 31.29 30.26 1rja h VAL 15 CO -0.12 0.11 -0.10 -0.09 -1.23 0.00 0.00 177.57 176.14 1rja h ARG 16 N -0.59 0.68 -0.56 5.19 2.43 -1.44 0.40 114.38 120.48 1rja h ARG 16 Ca -0.03 -0.21 -0.03 0.00 -0.81 0.00 0.00 59.98 58.90 1rja h ARG 16 Cb 0.43 -0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 29.89 1rja h ARG 16 CO 0.05 0.77 0.25 -0.09 -1.51 0.00 0.00 179.97 179.44 1rja h ARG 17 N 0.62 0.83 -0.22 0.20 2.43 0.31 -0.43 114.38 118.11 1rja h ARG 17 Ca 0.11 -0.14 -0.16 0.00 -0.81 0.00 0.00 59.98 58.99 1rja h ARG 17 Cb 0.54 -0.14 0.00 0.00 -0.42 0.00 0.00 29.97 29.95 1rja h ARG 17 CO 0.03 0.69 -0.48 -0.07 -1.51 0.00 0.00 179.97 178.64 1rja h LEU 18 N 0.77 0.80 0.00 3.80 -0.00 -0.07 -3.04 115.31 117.56 1rja h LEU 18 Ca 0.19 -0.56 0.00 0.00 -0.00 0.00 0.00 57.88 57.51 1rja h LEU 18 Cb 0.16 -0.23 0.00 0.00 -0.00 0.00 0.00 40.66 40.59 1rja h LEU 18 CO -0.02 1.21 0.00 0.00 -0.00 0.00 0.00 178.44 179.63 1rja n GLN 19 N -4.15 0.48 -0.91 1.13 1.13 0.14 -4.66 117.38 110.53 1rja n GLN 19 Ca -0.06 0.04 -0.36 0.00 -1.94 0.00 0.00 57.00 54.68 1rja n GLN 19 Cb 0.58 -1.50 0.07 0.00 0.11 0.00 0.00 30.24 29.51 1rja n GLN 19 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1rja n ALA 20 N -1.08 -5.09 0.86 -1.58 0.00 -0.20 -4.85 120.51 108.57 1rja n ALA 20 Ca 0.12 -1.12 0.13 0.00 0.00 0.00 0.00 53.44 52.57 1rja n ALA 20 Cb 0.09 -1.13 0.44 0.00 0.00 0.00 0.00 19.45 18.85 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 1.13 0.10 -0.57 0.00 1.02 -1.26 -2.90 120.64 118.16 1rja n GLU 21 Ca -0.01 0.06 0.08 0.00 -0.02 0.00 0.00 57.16 57.27 1rja n GLU 21 Cb 0.66 -1.59 0.32 0.00 -0.02 0.00 0.00 31.44 30.80 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 1.44 2.41 3.41 0.62 0.00 -1.26 -4.87 105.19 106.94 1rja n GLY 22 Ca 0.06 -0.74 -0.37 0.00 0.00 0.00 0.00 46.02 44.97 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 -0.81 5.07 -0.53 1.61 0.02 -1.14 -4.63 114.94 114.53 1rja s ASN 23 Ca 0.45 -0.33 0.04 0.00 -1.02 0.00 0.00 52.86 51.99 1rja s ASN 23 Cb 0.29 -1.90 0.16 0.00 0.02 0.00 0.00 41.25 39.82 1rja s ASN 23 CO 0.20 -0.07 0.36 0.00 0.02 0.00 0.00 177.10 177.62 1rja s ALA 24 N 1.58 2.53 0.17 0.60 0.00 -1.26 -4.92 121.76 120.46 1rja s ALA 24 Ca 0.06 -3.01 0.00 0.00 0.00 0.00 0.00 51.96 49.01 1rja s ALA 24 Cb -0.15 -1.90 0.00 0.00 0.00 0.00 0.00 23.12 21.07 1rja s ALA 24 CO 0.03 -2.05 0.00 0.25 0.00 0.00 0.00 175.76 173.99 1rja n THR 25 N 2.74 -1.33 0.00 0.00 -2.24 -1.26 -4.63 114.28 107.56 1rja n THR 25 Ca 0.19 0.62 0.00 0.00 -2.27 0.00 0.00 64.05 62.60 1rja n THR 25 Cb 0.39 -0.90 0.00 0.00 -2.10 0.00 0.00 70.33 67.72 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 -1.42 3.01 3.70 3.38 0.00 0.87 -4.55 105.19 110.18 1rja n GLY 26 Ca 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 46.02 45.45 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 -0.58 -0.36 -2.16 4.61 0.00 -1.26 -1.89 120.51 118.87 1rja n ALA 27 Ca 0.00 0.41 -0.10 0.00 0.00 0.00 0.00 53.44 53.75 1rja n ALA 27 Cb 0.00 -2.19 -0.10 0.00 0.00 0.00 0.00 19.45 17.16 1rja n ALA 27 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 1rja s PHE 28 N 3.09 0.85 0.02 0.00 2.19 0.20 -0.96 117.98 123.37 1rja s PHE 28 Ca 0.97 -0.96 -0.17 0.00 0.33 0.00 0.00 56.93 57.10 1rja s PHE 28 Cb -1.07 -0.50 0.03 0.00 -1.31 0.00 0.00 43.02 40.16 1rja s PHE 28 CO 0.64 -0.21 0.36 -0.48 1.83 0.00 0.00 175.22 177.36 1rja s LEU 29 N -3.03 0.63 -0.24 6.12 0.05 -0.99 -2.36 118.68 118.86 1rja s LEU 29 Ca 0.12 0.02 0.02 0.00 0.05 0.00 0.00 54.13 54.34 1rja s LEU 29 Cb 0.06 1.51 0.05 0.00 -2.05 0.00 0.00 46.19 45.76 1rja s LEU 29 CO -0.05 -0.57 -0.12 -0.63 -0.55 0.00 0.00 176.35 174.43 1rja s ILE 30 N -1.99 2.28 0.20 1.48 1.01 -1.11 -2.42 121.20 120.65 1rja s ILE 30 Ca -0.09 -1.38 0.01 0.00 0.00 0.00 0.00 60.65 59.20 1rja s ILE 30 Cb -0.02 -2.22 0.01 0.00 0.01 0.00 0.00 42.46 40.23 1rja s ILE 30 CO 0.01 0.13 0.09 -2.11 0.00 0.00 0.00 174.94 173.06 1rja n ARG 31 N 4.52 1.34 -3.46 2.79 0.00 -0.59 0.12 116.66 121.37 1rja n ARG 31 Ca -0.16 -1.31 -0.37 0.00 -0.00 0.00 0.00 57.85 56.01 1rja n ARG 31 Cb 0.45 0.23 -0.07 0.00 -0.00 0.00 0.00 32.46 33.07 1rja n ARG 31 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.63 177.77 1rja s VAL 32 N -1.28 5.26 -0.89 8.89 -7.23 -1.25 -1.61 120.40 122.28 1rja s VAL 32 Ca 0.07 0.69 -0.24 0.00 -1.81 0.00 0.00 61.98 60.69 1rja s VAL 32 Cb -0.01 -3.70 -0.22 0.00 0.56 0.00 0.00 36.38 33.02 1rja s VAL 32 CO 0.04 0.38 2.48 -1.54 -0.31 0.00 0.00 175.10 176.15 1rja n SER 33 N 3.52 0.31 0.25 4.85 3.41 -1.05 -4.63 113.62 120.28 1rja n SER 33 Ca -0.10 -0.29 0.17 0.00 -0.26 0.00 0.00 58.87 58.39 1rja n SER 33 Cb 0.52 -1.00 0.83 0.00 -0.26 0.00 0.00 64.21 64.30 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 13.11 0.00 0.00 4.33 3.07 -1.92 -3.32 114.58 129.85 1rja h GLU 34 Ca -0.05 0.00 -0.02 0.00 -0.50 0.00 0.00 59.36 58.79 1rja h GLU 34 Cb 1.23 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 29.13 1rja h GLU 34 CO 1.38 0.00 -0.42 1.63 -1.40 0.00 0.00 179.01 180.20 1rja n LYS 35 N -2.77 0.14 0.00 2.33 5.02 -1.26 -5.07 118.16 116.55 1rja n LYS 35 Ca -0.01 0.06 0.00 0.00 -2.02 0.00 0.00 58.31 56.34 1rja n LYS 35 Cb 0.15 -0.75 0.00 0.00 -0.02 0.00 0.00 35.03 34.41 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 -3.70 0.31 -3.79 1.97 -0.02 -1.25 -5.05 135.00 123.47 1rja n PRO 36 Ca -0.05 0.00 -0.14 0.00 -2.02 0.00 0.00 63.50 61.29 1rja n PRO 36 Cb 0.20 0.00 -0.15 0.00 -0.02 0.00 0.00 33.50 33.53 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 -2.04 -0.04 -1.53 2.55 0.01 -1.26 -4.86 113.70 106.54 1rja s SER 37 Ca 0.00 0.16 -0.14 0.00 1.31 0.00 0.00 55.95 57.29 1rja s SER 37 Cb 0.00 0.09 0.09 0.00 0.21 0.00 0.00 66.02 66.40 1rja s SER 37 CO 0.00 -0.10 0.94 0.00 0.41 0.00 0.00 173.24 174.49 1rja n ALA 38 N 3.80 -1.25 -3.46 1.44 0.00 -1.26 -4.95 120.51 114.83 1rja n ALA 38 Ca -0.22 0.19 -0.07 0.00 0.00 0.00 0.00 53.44 53.34 1rja n ALA 38 Cb 0.54 -4.37 -0.02 0.00 0.00 0.00 0.00 19.45 15.59 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 -2.78 0.03 -3.92 0.00 8.00 -1.26 -4.68 116.55 111.93 1rja n ASP 39 Ca 0.04 -1.66 -0.15 0.00 0.71 0.00 0.00 54.79 53.72 1rja n ASP 39 Cb 0.53 0.47 -0.15 0.00 -0.02 0.00 0.00 41.12 41.95 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 -2.33 0.35 -0.13 1.24 1.51 -0.77 -2.52 117.35 114.70 1rja s TYR 40 Ca 0.11 -0.06 -0.03 0.00 -1.01 0.00 0.00 57.07 56.08 1rja s TYR 40 Cb 0.01 -0.25 -0.03 0.00 -0.11 0.00 0.00 41.96 41.57 1rja s TYR 40 CO 0.08 -0.02 -0.03 0.14 -1.11 0.00 0.00 175.55 174.60 1rja s VAL 41 N 0.06 3.97 -0.14 0.71 -7.23 -0.63 0.21 120.40 117.34 1rja s VAL 41 Ca -0.00 -0.35 -0.01 0.00 -1.81 0.00 0.00 61.98 59.81 1rja s VAL 41 Cb -0.03 -2.71 -0.02 0.00 0.56 0.00 0.00 36.38 34.18 1rja s VAL 41 CO -0.00 0.53 -0.10 -0.22 -0.31 0.00 0.00 175.10 175.00 1rja s LEU 42 N -0.06 2.88 -0.13 1.32 2.96 0.47 -1.54 118.68 124.58 1rja s LEU 42 Ca 0.02 -0.27 0.02 0.00 -0.22 0.00 0.00 54.13 53.69 1rja s LEU 42 Cb -0.13 -1.67 0.01 0.00 0.50 0.00 0.00 46.19 44.91 1rja s LEU 42 CO 0.02 0.16 -0.20 -0.94 -1.32 0.00 0.00 176.35 174.08 1rja s SER 43 N 0.36 2.87 0.17 3.68 1.04 -1.01 0.30 113.70 121.12 1rja s SER 43 Ca -0.09 -0.54 0.10 0.00 0.48 0.00 0.00 55.95 55.90 1rja s SER 43 Cb -0.15 -1.32 -0.04 0.00 0.10 0.00 0.00 66.02 64.61 1rja s SER 43 CO 0.05 0.06 -0.22 0.54 0.98 0.00 0.00 173.24 174.64 1rja s VAL 44 N 0.88 2.13 -1.63 5.02 0.11 0.17 -2.34 120.40 124.74 1rja s VAL 44 Ca -0.07 -1.95 0.28 0.00 -2.93 0.00 0.00 61.98 57.32 1rja s VAL 44 Cb -0.15 -1.98 0.40 0.00 -1.53 0.00 0.00 36.38 33.12 1rja s VAL 44 CO -0.02 -0.17 1.80 -1.14 -3.33 0.00 0.00 175.10 172.24 1rja n ARG 45 N 0.36 0.67 0.00 1.54 0.63 -0.13 0.19 116.66 119.92 1rja n ARG 45 Ca -0.13 -0.26 0.00 0.00 -0.92 0.00 0.00 57.85 56.53 1rja n ARG 45 Cb 0.56 -1.49 0.00 0.00 0.45 0.00 0.00 32.46 31.98 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 -0.93 0.00 -0.01 6.15 9.92 -1.26 0.13 116.55 130.54 1rja n ASP 46 Ca 0.14 0.00 0.01 0.00 -0.53 0.00 0.00 54.79 54.40 1rja n ASP 46 Cb 0.29 0.00 0.01 0.00 -0.64 0.00 0.00 41.12 40.78 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 0.80 0.00 -3.53 5.66 -1.26 -0.09 114.28 115.86 1rja n THR 47 Ca 0.00 -0.82 0.00 0.00 -3.05 0.00 0.00 64.05 60.18 1rja n THR 47 Cb 0.00 0.57 0.00 0.00 -1.55 0.00 0.00 70.33 69.35 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 -0.43 0.00 -0.52 1.09 6.02 0.35 -4.98 117.38 118.91 1rja n GLN 48 Ca 0.01 0.00 0.07 0.00 -0.01 0.00 0.00 57.00 57.07 1rja n GLN 48 Cb 0.34 0.00 -0.02 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 n ALA 49 N -0.75 -1.52 -3.33 -1.58 0.00 -1.26 -4.73 120.51 107.34 1rja n ALA 49 Ca 0.00 0.16 -0.34 0.00 0.00 0.00 0.00 53.44 53.27 1rja n ALA 49 Cb 0.00 -0.51 -0.14 0.00 0.00 0.00 0.00 19.45 18.80 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 -0.88 3.01 -0.35 0.00 1.01 -1.26 -4.02 120.40 117.90 1rja s VAL 50 Ca 0.00 -0.65 -0.05 0.00 0.00 0.00 0.00 61.98 61.27 1rja s VAL 50 Cb 0.00 -2.29 0.06 0.00 0.00 0.00 0.00 36.38 34.14 1rja s VAL 50 CO 0.00 0.50 0.11 -0.13 0.00 0.00 0.00 175.10 175.58 1rja s ARG 51 N 0.80 2.50 0.31 2.72 3.00 0.49 -4.93 118.95 123.84 1rja s ARG 51 Ca -0.04 -1.32 -0.13 0.00 0.00 0.00 0.00 55.73 54.24 1rja s ARG 51 Cb -0.15 -3.46 -0.08 0.00 0.00 0.00 0.00 34.95 31.26 1rja s ARG 51 CO 0.01 -0.75 0.69 -1.01 0.00 0.00 0.00 175.30 174.25 1rja s HIS 52 N 1.34 3.40 0.04 -0.53 3.76 -1.26 0.43 115.29 122.47 1rja s HIS 52 Ca -0.01 1.09 -0.05 0.00 -0.15 0.00 0.00 55.06 55.94 1rja s HIS 52 Cb -0.20 -2.44 -0.01 0.00 1.11 0.00 0.00 32.58 31.03 1rja s HIS 52 CO 0.01 0.10 0.09 0.71 -0.85 0.00 0.00 174.74 174.80 1rja s TYR 53 N -2.02 0.20 -0.28 1.40 1.51 0.88 -4.88 117.35 114.16 1rja s TYR 53 Ca 0.52 -0.49 -0.10 0.00 -1.01 0.00 0.00 57.07 55.99 1rja s TYR 53 Cb -0.10 -0.14 -0.04 0.00 -0.11 0.00 0.00 41.96 41.57 1rja s TYR 53 CO 0.21 -0.36 0.15 0.21 -1.11 0.00 0.00 175.55 174.65 1rja s LYS 54 N -2.55 3.74 -0.60 -0.62 2.20 -1.26 0.18 119.74 120.83 1rja s LYS 54 Ca -0.05 -0.45 -0.12 0.00 -0.36 0.00 0.00 55.97 54.98 1rja s LYS 54 Cb -0.02 -3.56 0.15 0.00 -1.51 0.00 0.00 37.83 32.90 1rja s LYS 54 CO -0.04 -0.24 0.52 0.42 -0.36 0.00 0.00 175.35 175.65 1rja s ILE 55 N 1.69 4.90 0.38 5.43 1.01 0.57 -4.05 121.20 131.14 1rja s ILE 55 Ca 0.06 -1.95 -0.14 0.00 0.00 0.00 0.00 60.65 58.62 1rja s ILE 55 Cb -0.16 -4.13 -0.08 0.00 0.01 0.00 0.00 42.46 38.10 1rja s ILE 55 CO 0.08 -0.88 0.79 0.86 0.00 0.00 0.00 174.94 175.79 1rja s TRP 56 N 1.03 3.41 0.48 3.97 -0.11 -1.12 -1.84 118.94 124.75 1rja s TRP 56 Ca 0.09 1.22 0.02 0.00 1.22 0.00 0.00 56.10 58.64 1rja s TRP 56 Cb -0.23 -2.56 0.01 0.00 -1.50 0.00 0.00 33.47 29.20 1rja s TRP 56 CO -0.02 -0.05 0.68 0.50 -4.62 0.00 0.00 176.95 173.45 1rja s ARG 57 N -3.43 2.84 -0.30 5.86 3.52 -1.26 0.68 118.95 126.86 1rja s ARG 57 Ca 0.54 -0.72 0.10 0.00 -0.13 0.00 0.00 55.73 55.52 1rja s ARG 57 Cb -0.10 -2.57 0.57 0.00 -1.56 0.00 0.00 34.95 31.29 1rja s ARG 57 CO 0.23 -0.42 1.58 0.54 -0.81 0.00 0.00 175.30 176.42 1rja n ARG 58 N -2.12 2.38 -3.00 5.12 5.12 0.96 -4.87 116.66 120.24 1rja n ARG 58 Ca 0.04 -3.07 -0.12 0.00 -1.93 0.00 0.00 57.85 52.77 1rja n ARG 58 Cb 0.59 -1.94 0.01 0.00 -1.16 0.00 0.00 32.46 29.96 1rja n ARG 58 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1rja n ALA 59 N -0.88 -2.84 0.00 7.54 0.00 -1.26 -4.59 120.51 118.48 1rja n ALA 59 Ca 0.36 0.88 0.00 0.00 0.00 0.00 0.00 53.44 54.68 1rja n ALA 59 Cb 1.16 -3.21 0.00 0.00 0.00 0.00 0.00 19.45 17.40 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 3.58 0.00 0.00 0.00 -1.26 -4.99 105.19 102.01 1rja n GLY 60 Ca 0.06 -0.52 0.00 0.00 0.00 0.00 0.00 46.02 45.57 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 0.04 0.00 -0.02 0.00 -1.26 -5.16 105.19 98.79 1rja n GLY 61 Ca 0.00 0.22 0.00 0.00 0.00 0.00 0.00 46.02 46.24 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 0.00 0.00 -3.06 1.61 1.74 -0.86 -4.15 116.66 111.95 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 -0.06 0.00 -1.02 0.00 0.00 32.46 31.38 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 4.17 -0.29 0.55 2.01 0.50 -0.03 118.68 125.60 1rja s LEU 63 Ca 0.00 1.42 0.02 0.00 0.01 0.00 0.00 54.13 55.58 1rja s LEU 63 Cb 0.00 -3.95 0.17 0.00 0.01 0.00 0.00 46.19 42.42 1rja s LEU 63 CO 0.00 -0.13 0.49 -1.38 1.01 0.00 0.00 176.35 176.34 1rja s HIS 64 N -1.81 -1.35 0.35 0.29 -3.43 0.21 0.15 115.29 109.70 1rja s HIS 64 Ca 0.51 0.82 0.33 0.00 -0.80 0.00 0.00 55.06 55.92 1rja s HIS 64 Cb -0.13 0.12 1.62 0.00 -1.43 0.00 0.00 32.58 32.76 1rja s HIS 64 CO 0.19 -0.97 2.10 -0.07 -2.00 0.00 0.00 174.74 173.98 1rja h LEU 65 N 8.09 0.00 -8.65 5.38 4.07 -1.70 -2.97 115.31 119.53 1rja h LEU 65 Ca -0.09 0.00 -0.32 0.00 0.08 0.00 0.00 57.88 57.55 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 0.23 0.06 -0.38 0.21 -1.08 0.00 0.00 178.44 177.48 1rja s ASN 66 N -5.76 0.96 0.00 -0.43 3.04 -1.26 -4.71 114.94 106.78 1rja s ASN 66 Ca -0.02 -1.52 0.00 0.00 0.04 0.00 0.00 52.86 51.36 1rja s ASN 66 Cb 0.11 0.56 0.00 0.00 -1.54 0.00 0.00 41.25 40.39 1rja s ASN 66 CO 0.53 -1.11 0.61 -0.62 -3.04 0.00 0.00 177.10 173.47 1rja n GLU 67 N -0.51 1.00 -0.10 0.43 1.02 -1.26 -3.12 120.64 118.09 1rja n GLU 67 Ca 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.17 1rja n GLU 67 Cb 0.63 -1.39 0.00 0.00 -0.02 0.00 0.00 31.44 30.66 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 0.11 1.20 -3.05 0.62 0.00 -1.26 -4.95 120.51 113.18 1rja n ALA 68 Ca 0.00 -0.38 -0.19 0.00 0.00 0.00 0.00 53.44 52.87 1rja n ALA 68 Cb 0.30 -0.06 -0.02 0.00 0.00 0.00 0.00 19.45 19.67 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 0.67 -2.99 0.00 0.24 -1.18 -5.07 118.33 109.99 1rja n VAL 69 Ca 0.00 -4.59 -0.40 0.00 -2.04 0.00 0.00 64.34 57.32 1rja n VAL 69 Cb 0.53 -0.38 -0.05 0.00 -1.47 0.00 0.00 33.84 32.46 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 -2.75 7.19 -0.23 -1.34 0.01 -1.25 -3.88 113.70 111.45 1rja s SER 70 Ca 0.40 1.42 -0.10 0.00 1.31 0.00 0.00 55.95 58.99 1rja s SER 70 Cb 0.35 -2.46 0.09 0.00 0.21 0.00 0.00 66.02 64.22 1rja s SER 70 CO -0.08 0.01 0.52 -0.36 0.41 0.00 0.00 173.24 173.74 1rja s PHE 71 N -0.01 -0.95 0.09 2.43 0.08 0.39 -4.91 117.98 115.10 1rja s PHE 71 Ca 0.38 1.80 0.05 0.00 0.12 0.00 0.00 56.93 59.28 1rja s PHE 71 Cb -0.20 0.49 0.32 0.00 -0.57 0.00 0.00 43.02 43.05 1rja s PHE 71 CO 0.22 -0.51 0.37 1.47 -0.10 0.00 0.00 175.22 176.68 1rja n LEU 72 N 5.02 0.08 -3.97 -0.37 -0.00 -1.26 0.19 117.00 116.69 1rja n LEU 72 Ca -0.14 0.39 -0.11 0.00 -0.00 0.00 0.00 56.01 56.15 1rja n LEU 72 Cb 0.52 -0.19 -0.02 0.00 -0.00 0.00 0.00 43.42 43.73 1rja n LEU 72 CO 0.00 -0.44 0.28 -0.55 -0.00 0.00 0.00 177.39 176.69 1rja s SER 73 N -4.88 0.34 0.06 1.45 0.15 -1.26 -2.02 113.70 107.54 1rja s SER 73 Ca -0.02 -1.20 -0.32 0.00 0.70 0.00 0.00 55.95 55.11 1rja s SER 73 Cb 0.08 0.71 -0.17 0.00 -1.71 0.00 0.00 66.02 64.93 1rja s SER 73 CO 0.18 -1.38 1.48 -0.07 1.20 0.00 0.00 173.24 174.66 1rja h LEU 74 N 2.10 -1.06 -0.94 3.45 -0.00 -1.96 0.73 115.31 117.63 1rja h LEU 74 Ca -0.28 0.05 0.32 0.00 -0.00 0.00 0.00 57.88 57.97 1rja h LEU 74 Cb 1.25 0.30 -0.17 0.00 -0.00 0.00 0.00 40.66 42.03 1rja h LEU 74 CO 0.37 -0.67 0.23 -2.65 -0.00 0.00 0.00 178.44 175.73 1rja n PRO 75 N -5.13 -0.07 0.08 1.13 -0.01 -1.26 0.17 135.00 129.92 1rja n PRO 75 Ca -0.13 1.36 -0.18 0.00 -0.01 0.00 0.00 63.50 64.53 1rja n PRO 75 Cb 0.44 -2.28 -0.14 0.00 -0.01 0.00 0.00 33.50 31.51 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 0.31 -0.93 -0.52 4.39 -1.89 -2.64 114.58 113.31 1rja h GLU 76 Ca 0.67 -0.53 -0.01 0.00 0.34 0.00 0.00 59.36 59.83 1rja h GLU 76 Cb 1.58 0.20 -0.04 0.00 -0.10 0.00 0.00 28.75 30.39 1rja h GLU 76 CO -0.82 1.21 0.55 1.25 -1.16 0.00 0.00 179.01 180.04 1rja h LEU 77 N 0.09 1.13 -0.44 1.33 7.12 0.74 -1.74 115.31 123.54 1rja h LEU 77 Ca -0.23 -0.08 -0.18 0.00 0.13 0.00 0.00 57.88 57.52 1rja h LEU 77 Cb 2.04 -0.29 -0.01 0.00 -0.53 0.00 0.00 40.66 41.87 1rja h LEU 77 CO 0.19 0.88 -0.76 0.58 -0.13 0.00 0.00 178.44 179.19 1rja h VAL 78 N 1.29 1.46 -0.84 1.05 2.07 0.16 -2.61 116.25 118.82 1rja h VAL 78 Ca 0.33 -2.37 0.10 0.00 0.82 0.00 0.00 66.70 65.58 1rja h VAL 78 Cb -0.03 2.28 -0.06 0.00 -1.52 0.00 0.00 31.29 31.96 1rja h VAL 78 CO -0.06 0.69 0.55 -1.13 0.02 0.00 0.00 177.57 177.64 1rja h ASN 79 N 0.13 0.72 0.55 0.57 -0.73 -0.94 0.38 115.58 116.26 1rja h ASN 79 Ca -0.03 0.02 -0.18 0.00 1.87 0.00 0.00 56.30 57.98 1rja h ASN 79 Cb 1.34 -0.13 -0.01 0.00 0.27 0.00 0.00 38.32 39.79 1rja h ASN 79 CO 0.12 0.43 -0.80 0.22 -0.37 0.00 0.00 177.43 177.02 1rja h TYR 80 N 0.80 0.26 -0.15 0.67 3.20 -1.26 -2.71 116.97 117.77 1rja h TYR 80 Ca 0.39 -0.13 -0.10 0.00 3.14 0.00 0.00 58.73 62.03 1rja h TYR 80 Cb 0.43 -0.03 -0.01 0.00 1.54 0.00 0.00 36.73 38.66 1rja h TYR 80 CO -0.00 0.90 -0.34 0.45 -1.64 0.00 0.00 178.16 177.53 1rja h HIS 81 N 0.11 0.35 -0.02 -3.82 3.86 -0.23 0.14 115.15 115.54 1rja h HIS 81 Ca -0.03 -0.08 -0.19 0.00 -1.16 0.00 0.00 60.37 58.91 1rja h HIS 81 Cb 1.39 -0.08 -0.01 0.00 1.06 0.00 0.00 27.41 29.77 1rja h HIS 81 CO 0.02 0.61 -0.81 -0.09 0.86 0.00 0.00 177.93 178.53 1rja h ARG 82 N 0.26 0.24 0.09 2.45 2.43 -0.32 -2.75 114.38 116.78 1rja h ARG 82 Ca 0.03 -0.23 -0.00 0.00 -0.81 0.00 0.00 59.98 58.97 1rja h ARG 82 Cb 0.73 0.06 0.00 0.00 -0.42 0.00 0.00 29.97 30.33 1rja h ARG 82 CO 0.06 0.92 -0.04 0.00 -1.51 0.00 0.00 179.97 179.39 1rja h ALA 83 N 1.00 -0.23 -2.76 2.80 0.00 -1.25 -3.40 119.26 115.43 1rja h ALA 83 Ca -0.04 -0.03 -0.59 0.00 0.00 0.00 0.00 54.91 54.26 1rja h ALA 83 Cb 1.41 0.05 -0.03 0.00 0.00 0.00 0.00 17.79 19.21 1rja h ALA 83 CO 0.13 -0.23 -0.42 -1.14 0.00 0.00 0.00 179.25 177.60 1rja s GLN 84 N -1.88 3.50 -0.07 0.00 2.00 0.47 -4.93 119.66 118.76 1rja s GLN 84 Ca -0.02 -0.34 0.15 0.00 -2.00 0.00 0.00 55.36 53.15 1rja s GLN 84 Cb 0.00 -2.94 0.56 0.00 0.80 0.00 0.00 33.01 31.42 1rja s GLN 84 CO 0.05 0.53 1.44 0.43 -0.50 0.00 0.00 175.29 177.24 1rja n SER 85 N -0.01 3.69 -4.64 6.67 7.64 -1.26 -4.06 113.62 121.65 1rja n SER 85 Ca -0.04 -2.28 -0.53 0.00 1.01 0.00 0.00 58.87 57.03 1rja n SER 85 Cb 0.52 -0.49 -0.06 0.00 -1.01 0.00 0.00 64.21 63.17 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 0.91 2.10 -2.02 -3.43 -0.00 -1.26 0.29 117.00 113.59 1rja n LEU 86 Ca 0.20 1.09 -0.11 0.00 -0.00 0.00 0.00 56.01 57.19 1rja n LEU 86 Cb 0.68 -1.21 -0.02 0.00 -0.00 0.00 0.00 43.42 42.86 1rja n LEU 86 CO 0.18 -0.74 -0.13 -1.20 -0.00 0.00 0.00 177.39 175.49 1rja n SER 87 N 3.63 -3.45 -3.64 1.96 7.64 -1.26 -4.90 113.62 113.60 1rja n SER 87 Ca 0.21 0.24 -0.12 0.00 1.01 0.00 0.00 58.87 60.21 1rja n SER 87 Cb 0.19 -3.06 -0.12 0.00 -1.01 0.00 0.00 64.21 60.21 1rja n SER 87 CO 0.00 0.00 0.00 -2.28 -3.01 0.00 0.00 175.04 169.75 1rja s HIS 88 N -2.34 -0.52 0.20 1.43 5.04 0.15 -4.95 115.29 114.29 1rja s HIS 88 Ca 0.00 1.07 -0.17 0.00 -1.54 0.00 0.00 55.06 54.42 1rja s HIS 88 Cb 0.00 0.03 0.18 0.00 0.04 0.00 0.00 32.58 32.84 1rja s HIS 88 CO 0.00 -0.41 1.40 0.41 -2.34 0.00 0.00 174.74 173.80 1rja n GLY 89 N 5.36 -1.91 3.28 1.59 0.00 -1.26 -4.48 105.19 107.77 1rja n GLY 89 Ca -0.07 1.02 -0.08 0.00 0.00 0.00 0.00 46.02 46.89 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 -10.60 -0.62 0.00 0.99 0.20 -1.26 -4.82 118.68 102.56 1rja s LEU 90 Ca -0.12 1.01 0.00 0.00 0.69 0.00 0.00 54.13 55.71 1rja s LEU 90 Cb 0.17 1.39 0.00 0.00 -0.43 0.00 0.00 46.19 47.32 1rja s LEU 90 CO 0.63 -0.23 0.00 0.54 -0.29 0.00 0.00 176.35 177.00 1rja n ARG 91 N 5.30 0.00 -1.78 1.98 1.74 -1.26 -4.40 116.66 118.24 1rja n ARG 91 Ca -0.10 0.00 -0.42 0.00 -0.77 0.00 0.00 57.85 56.56 1rja n ARG 91 Cb 0.50 0.00 -0.03 0.00 -1.02 0.00 0.00 32.46 31.91 1rja n ARG 91 CO 0.00 0.00 0.00 -1.17 -1.52 0.00 0.00 177.63 174.94 1rja s LEU 92 N 0.00 4.37 -0.37 0.55 0.20 -1.04 -4.38 118.68 118.01 1rja s LEU 92 Ca 0.00 2.81 0.11 0.00 0.69 0.00 0.00 54.13 57.74 1rja s LEU 92 Cb 0.00 -3.60 0.40 0.00 -0.43 0.00 0.00 46.19 42.56 1rja s LEU 92 CO 0.00 -0.93 1.43 0.00 -0.29 0.00 0.00 176.35 176.56 1rja n ALA 93 N 3.91 2.00 0.00 5.97 0.00 -0.79 -4.48 120.51 127.11 1rja n ALA 93 Ca 0.15 -1.22 0.00 0.00 0.00 0.00 0.00 53.44 52.37 1rja n ALA 93 Cb 0.36 -0.92 0.00 0.00 0.00 0.00 0.00 19.45 18.89 1rja n ALA 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1rja n ALA 94 N -0.99 0.00 -1.87 0.00 0.00 -1.25 -4.37 120.51 112.03 1rja n ALA 94 Ca -0.09 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 52.99 1rja n ALA 94 Cb 0.86 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 20.29 1rja n ALA 94 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1rja n PRO 95 N -0.41 3.95 -2.88 0.00 -0.04 -1.25 0.61 135.00 134.99 1rja n PRO 95 Ca 0.00 -3.19 -0.11 0.00 -0.04 0.00 0.00 63.50 60.16 1rja n PRO 95 Cb 0.00 -2.47 -0.02 0.00 -0.04 0.00 0.00 33.50 30.97 1rja n PRO 95 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1rja n ARG 97 N -2.70 0.00 -2.59 0.00 0.63 -1.26 -4.42 116.66 106.32 1rja n ARG 97 Ca 0.03 0.00 -0.03 0.00 -0.92 0.00 0.00 57.85 56.93 1rja n ARG 97 Cb 0.45 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.36 1rja n ARG 97 CO 0.00 0.00 0.00 1.17 -2.51 0.00 0.00 177.63 176.29 1rja n LYS 98 N -0.43 -2.52 -4.27 -0.14 3.00 -1.26 -4.90 118.16 107.64 1rja n LYS 98 Ca 0.00 2.18 -0.26 0.00 -0.00 0.00 0.00 58.31 60.22 1rja n LYS 98 Cb 0.00 -4.91 -0.08 0.00 0.00 0.00 0.00 35.03 30.04 1rja n LYS 98 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.40 176.39 1rja s HIS 99 N -1.88 2.45 0.00 5.64 3.76 -1.26 -5.05 115.29 118.95 1rja s HIS 99 Ca 0.11 -0.66 0.00 0.00 -0.15 0.00 0.00 55.06 54.36 1rja s HIS 99 Cb -0.03 -1.89 0.00 0.00 1.11 0.00 0.00 32.58 31.77 1rja s HIS 99 CO 0.66 0.20 0.00 -1.91 -0.85 0.00 0.00 174.74 172.84