#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 1.12 -0.16 4.33 2.02 -1.26 -4.95 118.70 119.81 1rja s GLU 2 Ca 0.00 -1.53 -0.11 0.00 0.02 0.00 0.00 54.97 53.35 1rja s GLU 2 Cb 0.00 -0.33 -0.23 0.00 0.10 0.00 0.00 34.13 33.67 1rja s GLU 2 CO 0.00 -0.11 0.26 -0.35 0.02 0.00 0.00 175.26 175.09 1rja n PRO 3 N -0.25 0.69 -1.36 0.39 -0.04 -1.26 -0.92 135.00 132.25 1rja n PRO 3 Ca -0.07 0.35 0.00 0.00 -0.04 0.00 0.00 63.50 63.74 1rja n PRO 3 Cb 0.63 -1.70 0.00 0.00 -0.04 0.00 0.00 33.50 32.39 1rja n PRO 3 CO 0.00 0.00 0.00 1.87 -0.04 0.00 0.00 175.50 177.33 1rja n TRP 4 N -3.77 0.00 -2.21 0.54 -0.00 -1.26 -3.30 117.44 107.44 1rja n TRP 4 Ca -0.34 0.00 -0.42 0.00 -0.00 0.00 0.00 57.50 56.74 1rja n TRP 4 Cb 0.94 -1.36 -0.03 0.00 -0.00 0.00 0.00 31.31 30.86 1rja n TRP 4 CO 0.00 0.00 0.00 -0.59 -0.00 0.00 0.00 177.69 177.10 1rja s PHE 5 N -0.35 2.97 -0.30 5.87 -0.12 -1.26 -2.99 117.98 121.80 1rja s PHE 5 Ca 0.00 0.86 -0.02 0.00 -0.05 0.00 0.00 56.93 57.72 1rja s PHE 5 Cb 0.00 -3.66 0.10 0.00 -0.63 0.00 0.00 43.02 38.83 1rja s PHE 5 CO 0.00 -2.41 0.12 0.12 -0.05 0.00 0.00 175.22 173.00 1rja s PHE 6 N 1.99 1.04 -1.56 3.49 2.19 0.49 -4.91 117.98 120.72 1rja s PHE 6 Ca 0.64 -1.35 0.04 0.00 0.33 0.00 0.00 56.93 56.59 1rja s PHE 6 Cb -0.33 -1.32 0.15 0.00 -1.31 0.00 0.00 43.02 40.21 1rja s PHE 6 CO 0.28 -0.85 0.98 0.41 1.83 0.00 0.00 175.22 177.87 1rja n GLY 7 N 4.99 0.53 0.00 13.12 0.00 -1.26 -3.45 105.19 119.11 1rja n GLY 7 Ca -0.03 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.31 3.46 0.35 0.00 -4.36 -1.22 -5.04 121.20 114.07 1rja s ILE 9 Ca 0.00 1.42 0.01 0.00 -0.26 0.00 0.00 60.65 61.82 1rja s ILE 9 Cb 0.00 -3.90 -0.03 0.00 1.25 0.00 0.00 42.46 39.78 1rja s ILE 9 CO 0.00 0.32 0.54 -0.94 0.24 0.00 0.00 174.94 175.09 1rja s SER 10 N -0.64 6.22 0.54 4.36 1.04 -1.26 -4.83 113.70 119.12 1rja s SER 10 Ca 0.46 0.34 0.28 0.00 0.48 0.00 0.00 55.95 57.52 1rja s SER 10 Cb -0.32 -1.90 1.44 0.00 0.10 0.00 0.00 66.02 65.34 1rja s SER 10 CO 0.41 -0.33 1.94 -0.09 0.98 0.00 0.00 173.24 176.15 1rja h ARG 11 N 0.76 0.00 -0.23 4.02 2.43 -1.96 0.34 114.38 119.74 1rja h ARG 11 Ca -0.49 0.00 -0.10 0.00 -0.81 0.00 0.00 59.98 58.57 1rja h ARG 11 Cb 1.23 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.76 1rja h ARG 11 CO 0.60 0.00 -0.30 1.03 -1.51 0.00 0.00 179.97 179.79 1rja h SER 12 N 0.00 0.48 0.00 -3.80 0.87 -2.00 -2.64 113.55 106.46 1rja h SER 12 Ca 0.33 -0.18 -0.00 0.00 -1.23 0.00 0.00 61.79 60.72 1rja h SER 12 Cb 1.35 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 63.17 1rja h SER 12 CO -0.00 0.76 -0.00 -0.33 -0.53 0.00 0.00 176.83 176.73 1rja h GLU 13 N 0.41 -0.00 -0.00 2.24 4.39 -0.74 -3.07 114.58 117.81 1rja h GLU 13 Ca 0.05 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.75 1rja h GLU 13 Cb 0.73 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.38 1rja h GLU 13 CO 0.06 0.84 0.06 0.00 -1.16 0.00 0.00 179.01 178.81 1rja h ALA 14 N 0.12 1.09 0.08 3.43 0.00 -1.35 1.71 119.26 124.34 1rja h ALA 14 Ca -0.00 -0.00 -0.11 0.00 0.00 0.00 0.00 54.91 54.80 1rja h ALA 14 Cb 0.85 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.65 1rja h ALA 14 CO 0.00 -0.06 -0.51 0.28 0.00 0.00 0.00 179.25 178.96 1rja h VAL 15 N 0.00 1.60 0.00 0.00 2.07 -1.51 -2.73 116.25 115.68 1rja h VAL 15 Ca 0.00 -2.44 -0.03 0.00 0.82 0.00 0.00 66.70 65.05 1rja h VAL 15 Cb 0.12 3.24 -0.00 0.00 -1.52 0.00 0.00 31.29 33.13 1rja h VAL 15 CO -0.00 0.66 -0.46 0.08 0.02 0.00 0.00 177.57 177.87 1rja h ARG 16 N -0.66 0.00 -0.03 1.57 0.11 -1.26 -3.03 114.38 111.09 1rja h ARG 16 Ca -0.10 0.00 -0.04 0.00 0.10 0.00 0.00 59.98 59.95 1rja h ARG 16 Cb 1.36 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.44 1rja h ARG 16 CO 0.07 0.10 -0.14 -0.09 0.10 0.00 0.00 179.97 180.02 1rja h ARG 17 N 0.00 0.14 -0.31 0.08 2.43 0.24 -1.78 114.38 115.18 1rja h ARG 17 Ca -0.01 -0.12 -0.07 0.00 -0.81 0.00 0.00 59.98 58.97 1rja h ARG 17 Cb 1.11 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.67 1rja h ARG 17 CO 0.01 0.78 -0.10 -0.07 -1.51 0.00 0.00 179.97 179.09 1rja h LEU 18 N -0.46 0.62 -0.36 3.80 -0.00 -1.59 -2.85 115.31 114.47 1rja h LEU 18 Ca -0.01 -0.38 0.00 0.00 -0.00 0.00 0.00 57.88 57.49 1rja h LEU 18 Cb 0.81 -0.17 0.00 0.00 -0.00 0.00 0.00 40.66 41.30 1rja h LEU 18 CO 0.03 0.86 0.00 0.00 -0.00 0.00 0.00 178.44 179.33 1rja n GLN 19 N -4.44 0.17 -0.65 1.13 -0.00 -1.14 -4.46 117.38 107.99 1rja n GLN 19 Ca -0.03 0.31 -0.25 0.00 -0.00 0.00 0.00 57.00 57.02 1rja n GLN 19 Cb 0.34 -1.77 0.14 0.00 -0.00 0.00 0.00 30.24 28.95 1rja n GLN 19 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1rja n ALA 20 N -1.71 -2.52 0.64 2.61 0.00 -0.67 -4.83 120.51 114.03 1rja n ALA 20 Ca 0.04 -1.15 0.05 0.00 0.00 0.00 0.00 53.44 52.37 1rja n ALA 20 Cb 0.28 -1.07 0.16 0.00 0.00 0.00 0.00 19.45 18.82 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 -1.22 2.14 0.00 0.00 -0.58 -1.26 -3.38 120.64 116.34 1rja n GLU 21 Ca 0.03 -1.31 0.11 0.00 -0.42 0.00 0.00 57.16 55.57 1rja n GLU 21 Cb 0.50 -1.47 0.03 0.00 -0.57 0.00 0.00 31.44 29.93 1rja n GLU 21 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1rja n GLY 22 N 0.78 -0.77 3.43 0.62 0.00 -1.26 -4.89 105.19 103.11 1rja n GLY 22 Ca 0.12 -0.54 -0.33 0.00 0.00 0.00 0.00 46.02 45.27 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 -2.83 4.45 -0.80 1.61 -0.87 -1.22 -4.38 114.94 110.92 1rja s ASN 23 Ca 0.13 -0.23 0.02 0.00 -1.57 0.00 0.00 52.86 51.21 1rja s ASN 23 Cb 0.17 -1.71 0.33 0.00 -0.02 0.00 0.00 41.25 40.02 1rja s ASN 23 CO 0.73 0.15 1.34 0.00 -2.57 0.00 0.00 177.10 176.75 1rja n ALA 24 N 3.62 5.28 -1.76 0.60 0.00 -1.26 -4.92 120.51 122.06 1rja n ALA 24 Ca -0.18 -4.67 0.00 0.00 0.00 0.00 0.00 53.44 48.59 1rja n ALA 24 Cb 0.52 -1.43 0.00 0.00 0.00 0.00 0.00 19.45 18.55 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 -0.05 -5.52 0.00 0.00 -2.24 -1.26 -4.68 114.28 100.53 1rja n THR 25 Ca 0.38 2.54 0.00 0.00 -2.27 0.00 0.00 64.05 64.70 1rja n THR 25 Cb 0.33 -3.44 0.00 0.00 -2.10 0.00 0.00 70.33 65.12 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 -0.53 2.99 3.66 3.38 0.00 -0.62 -4.54 105.19 109.52 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 -0.46 -1.03 -2.40 4.61 0.00 -1.24 -2.92 120.51 117.06 1rja n ALA 27 Ca 0.00 0.47 -0.20 0.00 0.00 0.00 0.00 53.44 53.71 1rja n ALA 27 Cb 0.00 -2.07 -0.10 0.00 0.00 0.00 0.00 19.45 17.27 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 2.24 1.81 -0.12 0.00 -0.71 -0.91 -1.16 117.98 119.15 1rja s PHE 28 Ca 0.95 -0.98 -0.23 0.00 -1.04 0.00 0.00 56.93 55.64 1rja s PHE 28 Cb -1.15 -1.13 0.05 0.00 -1.21 0.00 0.00 43.02 39.58 1rja s PHE 28 CO 0.63 -0.05 0.56 -0.48 -1.34 0.00 0.00 175.22 174.54 1rja s LEU 29 N -3.42 -0.14 -0.21 -1.99 -0.00 -0.81 -2.55 118.68 109.56 1rja s LEU 29 Ca 0.35 0.78 -0.01 0.00 -0.00 0.00 0.00 54.13 55.25 1rja s LEU 29 Cb 0.08 2.02 0.01 0.00 -0.00 0.00 0.00 46.19 48.30 1rja s LEU 29 CO 0.14 -0.39 -0.11 -0.63 -0.00 0.00 0.00 176.35 175.35 1rja s ILE 30 N -0.55 2.69 0.49 1.48 -1.09 -1.16 -2.24 121.20 120.81 1rja s ILE 30 Ca -0.07 -0.81 0.00 0.00 -2.23 0.00 0.00 60.65 57.54 1rja s ILE 30 Cb -0.03 -2.23 0.00 0.00 -1.58 0.00 0.00 42.46 38.62 1rja s ILE 30 CO 0.05 0.42 0.01 -2.11 -1.23 0.00 0.00 174.94 172.07 1rja n ARG 31 N 4.69 0.82 -3.19 2.79 1.85 -0.07 0.19 116.66 123.74 1rja n ARG 31 Ca -0.19 -3.53 -0.29 0.00 -1.00 0.00 0.00 57.85 52.84 1rja n ARG 31 Cb 0.50 0.93 -0.03 0.00 -1.05 0.00 0.00 32.46 32.81 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 -2.75 4.96 -0.53 8.89 -7.23 -1.24 -1.06 120.40 121.44 1rja s VAL 32 Ca 0.01 0.20 -0.32 0.00 -1.81 0.00 0.00 61.98 60.05 1rja s VAL 32 Cb -0.00 -3.74 -0.12 0.00 0.56 0.00 0.00 36.38 33.07 1rja s VAL 32 CO 0.00 -0.40 2.36 -1.54 -0.31 0.00 0.00 175.10 175.22 1rja n SER 33 N -1.10 1.79 -1.46 4.85 3.41 -0.68 -4.39 113.62 116.04 1rja n SER 33 Ca -0.01 0.11 0.01 0.00 -0.26 0.00 0.00 58.87 58.73 1rja n SER 33 Cb 0.54 -1.28 0.23 0.00 -0.26 0.00 0.00 64.21 63.44 1rja n SER 33 CO 0.00 0.00 0.00 -1.84 -0.16 0.00 0.00 175.04 173.04 1rja n GLU 34 N 8.48 3.17 0.00 4.33 0.28 -1.26 -4.48 120.64 131.16 1rja n GLU 34 Ca 0.45 -1.98 0.00 0.00 -0.16 0.00 0.00 57.16 55.48 1rja n GLU 34 Cb 0.27 -1.94 0.00 0.00 1.43 0.00 0.00 31.44 31.20 1rja n GLU 34 CO 0.00 0.00 0.00 0.36 -0.16 0.00 0.00 177.13 177.33 1rja n LYS 35 N 0.22 0.00 0.00 3.44 2.85 -1.26 -5.03 118.16 118.38 1rja n LYS 35 Ca 0.21 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.47 1rja n LYS 35 Cb 0.93 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 35.31 1rja n LYS 35 CO 0.00 0.00 0.00 -2.30 -0.05 0.00 0.00 177.40 175.05 1rja n PRO 36 N -1.18 1.27 -3.72 -1.58 -0.02 -1.26 -5.02 135.00 123.48 1rja n PRO 36 Ca 0.00 0.00 -0.28 0.00 -2.02 0.00 0.00 63.50 61.20 1rja n PRO 36 Cb 0.00 0.00 -0.16 0.00 -0.02 0.00 0.00 33.50 33.32 1rja n PRO 36 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1rja s SER 37 N -2.04 3.30 -1.02 2.55 0.15 -1.26 -4.89 113.70 110.49 1rja s SER 37 Ca 0.00 -1.09 -0.09 0.00 0.70 0.00 0.00 55.95 55.47 1rja s SER 37 Cb 0.00 -0.66 -0.04 0.00 -1.71 0.00 0.00 66.02 63.61 1rja s SER 37 CO 0.00 -0.34 0.84 0.00 1.20 0.00 0.00 173.24 174.93 1rja n ALA 38 N 5.00 -2.52 -3.00 5.45 0.00 -1.26 -4.96 120.51 119.22 1rja n ALA 38 Ca -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.37 1rja n ALA 38 Cb 0.45 -4.49 0.00 0.00 0.00 0.00 0.00 19.45 15.42 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 -2.82 0.00 -3.90 0.00 8.00 -1.26 -4.47 116.55 112.10 1rja n ASP 39 Ca -0.07 -0.60 -0.11 0.00 0.71 0.00 0.00 54.79 54.72 1rja n ASP 39 Cb 0.59 0.00 -0.12 0.00 -0.02 0.00 0.00 41.12 41.57 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 -4.51 0.08 -0.08 1.24 1.51 -0.18 -1.68 117.35 113.72 1rja s TYR 40 Ca 0.00 -0.15 0.02 0.00 -1.01 0.00 0.00 57.07 55.93 1rja s TYR 40 Cb 0.00 -0.06 -0.02 0.00 -0.11 0.00 0.00 41.96 41.77 1rja s TYR 40 CO 0.00 -0.10 -0.15 0.14 -1.11 0.00 0.00 175.55 174.34 1rja s VAL 41 N -0.61 2.98 -0.07 0.71 -7.23 -0.23 0.24 120.40 116.20 1rja s VAL 41 Ca -0.07 -0.73 0.05 0.00 -1.81 0.00 0.00 61.98 59.42 1rja s VAL 41 Cb -0.04 -2.19 -0.01 0.00 0.56 0.00 0.00 36.38 34.69 1rja s VAL 41 CO -0.00 0.56 -0.22 -0.22 -0.31 0.00 0.00 175.10 174.91 1rja s LEU 42 N -0.27 2.24 0.33 1.32 2.96 0.32 -0.89 118.68 124.69 1rja s LEU 42 Ca 0.02 -0.45 0.08 0.00 -0.22 0.00 0.00 54.13 53.56 1rja s LEU 42 Cb -0.13 -1.43 -0.06 0.00 0.50 0.00 0.00 46.19 45.07 1rja s LEU 42 CO 0.03 0.24 -0.08 -0.94 -1.32 0.00 0.00 176.35 174.29 1rja s SER 43 N -0.15 3.39 -0.19 3.68 1.04 -0.95 0.20 113.70 120.72 1rja s SER 43 Ca -0.03 -1.21 -0.18 0.00 0.48 0.00 0.00 55.95 55.01 1rja s SER 43 Cb -0.14 -0.29 0.05 0.00 0.10 0.00 0.00 66.02 65.75 1rja s SER 43 CO 0.04 -0.27 0.52 0.54 0.98 0.00 0.00 173.24 175.04 1rja s VAL 44 N -2.76 0.00 -0.24 5.02 0.11 -0.30 -1.93 120.40 120.29 1rja s VAL 44 Ca 0.32 -0.00 0.24 0.00 -2.93 0.00 0.00 61.98 59.60 1rja s VAL 44 Cb 0.03 -0.72 0.25 0.00 -1.53 0.00 0.00 36.38 34.41 1rja s VAL 44 CO 0.15 -0.00 1.73 -0.09 -3.33 0.00 0.00 175.10 173.56 1rja h ARG 45 N 5.31 0.00 0.00 1.54 2.43 -1.36 0.29 114.38 122.59 1rja h ARG 45 Ca -0.28 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.89 1rja h ARG 45 Cb 1.17 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.72 1rja h ARG 45 CO 0.18 0.00 0.00 -3.47 -1.51 0.00 0.00 179.97 175.17 1rja n ASP 46 N -2.33 0.00 0.00 -3.80 2.03 -1.26 -0.73 116.55 110.46 1rja n ASP 46 Ca -0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1rja n ASP 46 Cb 0.12 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.52 1rja n ASP 46 CO 0.00 0.00 0.00 1.07 -1.92 0.00 0.00 177.20 176.35 1rja n THR 47 N 0.00 0.00 0.00 5.18 5.66 -1.26 -1.59 114.28 122.27 1rja n THR 47 Ca 0.00 -0.24 0.00 0.00 -3.05 0.00 0.00 64.05 60.76 1rja n THR 47 Cb 0.00 1.09 0.00 0.00 -1.55 0.00 0.00 70.33 69.87 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 -0.41 0.00 -4.39 1.09 6.02 0.09 -4.89 117.38 114.89 1rja n GLN 48 Ca 0.00 0.00 -0.34 0.00 -0.01 0.00 0.00 57.00 56.65 1rja n GLN 48 Cb 0.02 0.00 -0.11 0.00 1.02 0.00 0.00 30.24 31.17 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 3.09 0.27 -1.58 0.00 -1.13 -4.76 121.76 117.64 1rja s ALA 49 Ca 0.00 -0.82 -0.30 0.00 0.00 0.00 0.00 51.96 50.85 1rja s ALA 49 Cb 0.00 -1.53 -0.10 0.00 0.00 0.00 0.00 23.12 21.49 1rja s ALA 49 CO 0.00 0.33 1.41 0.08 0.00 0.00 0.00 175.76 177.58 1rja s VAL 50 N -0.03 2.64 -0.26 0.00 1.01 -1.26 -4.11 120.40 118.39 1rja s VAL 50 Ca 0.02 0.56 0.01 0.00 0.00 0.00 0.00 61.98 62.57 1rja s VAL 50 Cb -0.13 -3.36 0.07 0.00 0.00 0.00 0.00 36.38 32.96 1rja s VAL 50 CO 0.02 0.10 -0.01 -0.13 0.00 0.00 0.00 175.10 175.09 1rja s ARG 51 N -0.77 1.40 0.54 2.72 0.52 0.10 -4.93 118.95 118.53 1rja s ARG 51 Ca 0.57 -1.13 -0.07 0.00 -0.52 0.00 0.00 55.73 54.57 1rja s ARG 51 Cb -0.42 -2.57 -0.04 0.00 0.52 0.00 0.00 34.95 32.45 1rja s ARG 51 CO 0.46 -0.73 0.88 -1.01 0.02 0.00 0.00 175.30 174.93 1rja s HIS 52 N 1.37 3.57 -0.14 -0.53 3.76 -1.26 -1.15 115.29 120.90 1rja s HIS 52 Ca -0.00 0.98 -0.14 0.00 -0.15 0.00 0.00 55.06 55.75 1rja s HIS 52 Cb -0.19 -2.47 0.04 0.00 1.11 0.00 0.00 32.58 31.07 1rja s HIS 52 CO -0.10 -0.46 0.39 0.71 -0.85 0.00 0.00 174.74 174.44 1rja s TYR 53 N -2.91 -0.43 -0.33 1.40 2.02 0.54 -4.88 117.35 112.76 1rja s TYR 53 Ca 0.50 1.03 -0.22 0.00 -0.37 0.00 0.00 57.07 58.01 1rja s TYR 53 Cb -0.11 0.15 0.00 0.00 -0.40 0.00 0.00 41.96 41.60 1rja s TYR 53 CO 0.48 -0.22 0.73 0.21 -1.57 0.00 0.00 175.55 175.19 1rja s LYS 54 N 0.14 3.85 -0.68 -0.62 2.20 -1.26 0.12 119.74 123.49 1rja s LYS 54 Ca -0.01 0.37 -0.14 0.00 -0.36 0.00 0.00 55.97 55.83 1rja s LYS 54 Cb -0.03 -3.76 0.17 0.00 -1.51 0.00 0.00 37.83 32.70 1rja s LYS 54 CO 0.01 -0.72 0.62 0.42 -0.36 0.00 0.00 175.35 175.32 1rja s ILE 55 N 2.89 5.28 0.24 5.43 1.01 0.66 -4.03 121.20 132.68 1rja s ILE 55 Ca 0.29 -2.05 -0.20 0.00 0.00 0.00 0.00 60.65 58.70 1rja s ILE 55 Cb -0.14 -4.33 -0.08 0.00 0.01 0.00 0.00 42.46 37.92 1rja s ILE 55 CO 0.14 -0.94 0.74 0.86 0.00 0.00 0.00 174.94 175.74 1rja s TRP 56 N 0.82 3.62 0.60 3.97 -0.11 -1.12 -1.01 118.94 125.71 1rja s TRP 56 Ca 0.11 1.39 -0.07 0.00 1.22 0.00 0.00 56.10 58.75 1rja s TRP 56 Cb -0.20 -2.63 -0.00 0.00 -1.50 0.00 0.00 33.47 29.14 1rja s TRP 56 CO -0.03 0.30 0.93 0.50 -4.62 0.00 0.00 176.95 174.03 1rja s ARG 57 N -2.09 3.07 0.00 5.86 3.52 -1.26 0.44 118.95 128.49 1rja s ARG 57 Ca 0.45 0.18 0.00 0.00 -0.13 0.00 0.00 55.73 56.22 1rja s ARG 57 Cb -0.16 -2.23 0.00 0.00 -1.56 0.00 0.00 34.95 31.00 1rja s ARG 57 CO 0.21 -0.67 0.00 0.54 -0.81 0.00 0.00 175.30 174.57 1rja n ARG 58 N -2.62 0.00 -2.91 5.12 5.12 0.33 -4.86 116.66 116.84 1rja n ARG 58 Ca 0.04 0.00 -0.13 0.00 -1.93 0.00 0.00 57.85 55.84 1rja n ARG 58 Cb 0.57 0.00 0.04 0.00 -1.16 0.00 0.00 32.46 31.91 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 -3.00 0.26 0.00 7.54 0.00 -1.26 -4.94 120.51 119.11 1rja n ALA 59 Ca 0.00 -2.20 0.00 0.00 0.00 0.00 0.00 53.44 51.24 1rja n ALA 59 Cb 0.00 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.37 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 0.40 2.73 0.00 0.00 0.00 -1.26 -5.00 105.19 102.06 1rja n GLY 60 Ca 0.13 -0.51 0.00 0.00 0.00 0.00 0.00 46.02 45.64 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 -1.40 0.00 -0.02 0.00 -1.26 -5.15 105.19 97.36 1rja n GLY 61 Ca 0.00 0.93 0.00 0.00 0.00 0.00 0.00 46.02 46.95 1rja n GLY 61 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1rja n ARG 62 N 0.00 0.00 -3.31 1.61 0.63 -0.24 -4.20 116.66 111.15 1rja n ARG 62 Ca 0.00 0.00 -0.33 0.00 -0.92 0.00 0.00 57.85 56.60 1rja n ARG 62 Cb 0.00 0.00 -0.06 0.00 0.45 0.00 0.00 32.46 32.85 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 4.20 -0.29 6.15 2.01 0.50 0.12 118.68 131.38 1rja s LEU 63 Ca 0.00 1.09 0.03 0.00 0.01 0.00 0.00 54.13 55.26 1rja s LEU 63 Cb 0.00 -3.65 0.18 0.00 0.01 0.00 0.00 46.19 42.72 1rja s LEU 63 CO 0.00 -0.05 0.50 -1.38 1.01 0.00 0.00 176.35 176.43 1rja s HIS 64 N -1.74 -1.40 0.36 0.29 -3.43 0.17 0.83 115.29 110.37 1rja s HIS 64 Ca 0.46 0.76 0.09 0.00 -0.80 0.00 0.00 55.06 55.57 1rja s HIS 64 Cb -0.12 0.10 0.68 0.00 -1.43 0.00 0.00 32.58 31.81 1rja s HIS 64 CO 0.20 -1.01 1.85 -0.07 -2.00 0.00 0.00 174.74 173.71 1rja h LEU 65 N 8.08 0.22 -9.15 5.38 4.07 -1.70 -2.96 115.31 119.26 1rja h LEU 65 Ca -0.07 -0.06 -0.48 0.00 0.08 0.00 0.00 57.88 57.35 1rja h LEU 65 Cb 1.15 -0.06 -0.13 0.00 1.08 0.00 0.00 40.66 42.70 1rja h LEU 65 CO 0.22 0.46 -0.53 0.21 -1.08 0.00 0.00 178.44 177.71 1rja s ASN 66 N -6.88 2.07 0.00 -0.43 2.47 -1.26 -4.70 114.94 106.21 1rja s ASN 66 Ca -0.05 -1.63 0.22 0.00 0.42 0.00 0.00 52.86 51.82 1rja s ASN 66 Cb 0.15 0.45 1.33 0.00 -1.45 0.00 0.00 41.25 41.73 1rja s ASN 66 CO 0.74 -0.93 1.84 -0.62 -3.72 0.00 0.00 177.10 174.42 1rja n GLU 67 N -0.72 0.97 -0.01 0.43 -0.58 -1.26 -3.05 120.64 116.43 1rja n GLU 67 Ca -0.01 0.00 0.01 0.00 -0.42 0.00 0.00 57.16 56.74 1rja n GLU 67 Cb 0.64 -1.36 0.01 0.00 -0.57 0.00 0.00 31.44 30.17 1rja n GLU 67 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1rja n ALA 68 N -0.86 2.02 -3.68 0.62 0.00 -1.26 -4.98 120.51 112.37 1rja n ALA 68 Ca 0.17 -1.14 -0.17 0.00 0.00 0.00 0.00 53.44 52.30 1rja n ALA 68 Cb 0.08 -0.03 -0.16 0.00 0.00 0.00 0.00 19.45 19.33 1rja n ALA 68 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1rja s VAL 69 N -1.16 -0.21 -0.01 0.00 -7.23 -1.17 -5.07 120.40 105.55 1rja s VAL 69 Ca 0.03 0.35 0.00 0.00 -1.81 0.00 0.00 61.98 60.55 1rja s VAL 69 Cb 0.02 -0.26 0.01 0.00 0.56 0.00 0.00 36.38 36.72 1rja s VAL 69 CO 0.00 0.14 0.00 -0.44 -0.31 0.00 0.00 175.10 174.50 1rja s SER 70 N 2.12 0.20 -0.23 4.85 0.01 -1.26 -3.85 113.70 115.55 1rja s SER 70 Ca 0.02 -0.01 -0.10 0.00 1.31 0.00 0.00 55.95 57.17 1rja s SER 70 Cb -0.12 -0.08 0.09 0.00 0.21 0.00 0.00 66.02 66.12 1rja s SER 70 CO -0.05 -0.05 0.52 -0.36 0.41 0.00 0.00 173.24 173.71 1rja s PHE 71 N 0.50 -0.94 0.11 2.43 0.40 0.24 -4.93 117.98 115.79 1rja s PHE 71 Ca -0.04 1.77 0.05 0.00 -0.60 0.00 0.00 56.93 58.11 1rja s PHE 71 Cb -0.07 0.47 0.38 0.00 0.51 0.00 0.00 43.02 44.31 1rja s PHE 71 CO -0.01 -0.51 0.50 1.47 0.70 0.00 0.00 175.22 177.37 1rja n LEU 72 N 5.01 0.07 -3.99 -0.37 -0.00 -1.26 0.19 117.00 116.65 1rja n LEU 72 Ca -0.14 0.53 -0.09 0.00 -0.00 0.00 0.00 56.01 56.31 1rja n LEU 72 Cb 0.52 -0.24 -0.08 0.00 -0.00 0.00 0.00 43.42 43.62 1rja n LEU 72 CO 0.00 -0.58 -0.13 -0.55 -0.00 0.00 0.00 177.39 176.13 1rja s SER 73 N -4.89 0.17 0.08 1.45 0.15 -1.26 -1.08 113.70 108.32 1rja s SER 73 Ca -0.03 -0.91 -0.33 0.00 0.70 0.00 0.00 55.95 55.38 1rja s SER 73 Cb 0.10 0.36 -0.16 0.00 -1.71 0.00 0.00 66.02 64.61 1rja s SER 73 CO 0.25 -0.79 1.61 -0.07 1.20 0.00 0.00 173.24 175.44 1rja h LEU 74 N 2.73 -0.95 -0.87 3.45 -0.00 -1.94 0.19 115.31 117.91 1rja h LEU 74 Ca -0.33 0.06 0.15 0.00 -0.00 0.00 0.00 57.88 57.76 1rja h LEU 74 Cb 1.21 0.29 -0.15 0.00 -0.00 0.00 0.00 40.66 42.00 1rja h LEU 74 CO 0.54 -0.56 -0.33 1.55 -0.00 0.00 0.00 178.44 179.64 1rja h PRO 75 N -0.89 -0.04 -0.52 1.13 0.13 -1.98 1.30 132.00 131.14 1rja h PRO 75 Ca -0.06 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 64.96 1rja h PRO 75 Cb 0.73 0.01 -0.02 0.00 0.13 0.00 0.00 31.00 31.85 1rja h PRO 75 CO 0.05 -0.03 -0.10 0.93 -0.23 0.00 0.00 178.00 178.62 1rja h GLU 76 N -0.04 0.98 0.07 0.86 4.39 -1.91 -2.90 114.58 116.02 1rja h GLU 76 Ca 0.34 -0.36 0.02 0.00 0.34 0.00 0.00 59.36 59.70 1rja h GLU 76 Cb 0.60 -0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 29.17 1rja h GLU 76 CO -0.90 1.03 -0.16 1.25 -1.16 0.00 0.00 179.01 179.08 1rja h LEU 77 N 0.84 -0.44 -1.57 1.33 6.46 0.30 -1.24 115.31 120.99 1rja h LEU 77 Ca 0.13 0.06 0.25 0.00 -0.12 0.00 0.00 57.88 58.20 1rja h LEU 77 Cb 0.66 0.17 -0.07 0.00 -0.73 0.00 0.00 40.66 40.69 1rja h LEU 77 CO 0.05 -0.23 0.66 0.58 -0.62 0.00 0.00 178.44 178.88 1rja h VAL 78 N -0.30 0.58 -0.98 1.05 2.07 0.15 0.90 116.25 119.72 1rja h VAL 78 Ca 0.03 -0.11 0.02 0.00 0.82 0.00 0.00 66.70 67.47 1rja h VAL 78 Cb 0.33 0.24 -0.05 0.00 -1.52 0.00 0.00 31.29 30.28 1rja h VAL 78 CO -0.10 0.06 0.65 -1.13 0.02 0.00 0.00 177.57 177.06 1rja h ASN 79 N 0.31 1.09 0.68 0.57 -0.73 -1.03 1.06 115.58 117.54 1rja h ASN 79 Ca 0.52 -0.02 -0.17 0.00 1.87 0.00 0.00 56.30 58.50 1rja h ASN 79 Cb 1.47 -0.26 -0.02 0.00 0.27 0.00 0.00 38.32 39.78 1rja h ASN 79 CO -0.18 0.77 -0.80 0.22 -0.37 0.00 0.00 177.43 177.07 1rja h TYR 80 N 1.28 0.12 0.00 0.67 5.03 0.88 -2.87 116.97 122.07 1rja h TYR 80 Ca 0.38 -0.06 -0.12 0.00 2.58 0.00 0.00 58.73 61.50 1rja h TYR 80 Cb -0.07 -0.01 -0.02 0.00 1.55 0.00 0.00 36.73 38.18 1rja h TYR 80 CO -0.00 0.84 -0.57 0.45 -1.32 0.00 0.00 178.16 177.56 1rja h HIS 81 N 0.05 0.00 -0.00 -3.82 3.86 0.85 -1.94 115.15 114.15 1rja h HIS 81 Ca -0.02 0.00 -0.16 0.00 -1.16 0.00 0.00 60.37 59.03 1rja h HIS 81 Cb 1.40 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 29.85 1rja h HIS 81 CO 0.01 0.57 -0.75 -0.09 0.86 0.00 0.00 177.93 178.54 1rja h ARG 82 N 0.00 0.01 0.07 2.45 2.43 0.12 -3.08 114.38 116.38 1rja h ARG 82 Ca -0.01 -0.01 -0.00 0.00 -0.81 0.00 0.00 59.98 59.15 1rja h ARG 82 Cb 1.16 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.72 1rja h ARG 82 CO 0.07 0.75 -0.03 0.00 -1.51 0.00 0.00 179.97 179.25 1rja h ALA 83 N 1.24 -0.16 -2.82 2.80 0.00 -1.42 -3.38 119.26 115.52 1rja h ALA 83 Ca -0.01 -0.02 -0.61 0.00 0.00 0.00 0.00 54.91 54.27 1rja h ALA 83 Cb 1.32 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 19.11 1rja h ALA 83 CO 0.10 -0.15 -0.43 -1.14 0.00 0.00 0.00 179.25 177.63 1rja s GLN 84 N -1.73 3.51 -0.14 0.00 0.74 -0.74 -4.94 119.66 116.37 1rja s GLN 84 Ca -0.01 -0.27 0.12 0.00 0.05 0.00 0.00 55.36 55.25 1rja s GLN 84 Cb 0.00 -2.99 0.61 0.00 1.10 0.00 0.00 33.01 31.73 1rja s GLN 84 CO 0.04 0.58 1.46 -1.13 -0.55 0.00 0.00 175.29 175.68 1rja n SER 85 N 0.39 4.28 -4.70 6.67 3.41 -1.26 -4.26 113.62 118.15 1rja n SER 85 Ca -0.05 -2.54 -0.60 0.00 -0.26 0.00 0.00 58.87 55.41 1rja n SER 85 Cb 0.52 -0.58 -0.08 0.00 -0.26 0.00 0.00 64.21 63.81 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 0.66 1.87 -2.00 1.04 0.00 -1.26 0.58 117.00 117.88 1rja n LEU 86 Ca 0.21 1.11 -0.10 0.00 0.00 0.00 0.00 56.01 57.24 1rja n LEU 86 Cb 0.86 -1.06 -0.02 0.00 0.00 0.00 0.00 43.42 43.20 1rja n LEU 86 CO 0.22 -0.68 -0.11 -0.24 0.00 0.00 0.00 177.39 176.58 1rja n SER 87 N 4.53 -3.00 -3.68 1.96 2.88 -1.26 -4.90 113.62 110.15 1rja n SER 87 Ca 0.27 0.25 -0.16 0.00 -1.33 0.00 0.00 58.87 57.90 1rja n SER 87 Cb 0.08 -2.71 -0.15 0.00 -0.75 0.00 0.00 64.21 60.68 1rja n SER 87 CO 0.00 0.00 0.00 -2.28 -1.23 0.00 0.00 175.04 171.53 1rja s HIS 88 N -2.23 -0.18 0.15 0.66 5.04 0.19 -4.89 115.29 114.04 1rja s HIS 88 Ca 0.00 0.59 -0.20 0.00 -1.54 0.00 0.00 55.06 53.91 1rja s HIS 88 Cb 0.00 -0.23 0.05 0.00 0.04 0.00 0.00 32.58 32.44 1rja s HIS 88 CO 0.00 -0.25 1.22 0.41 -2.34 0.00 0.00 174.74 173.78 1rja n GLY 89 N 5.13 -1.87 3.22 1.59 0.00 -1.26 -4.59 105.19 107.42 1rja n GLY 89 Ca -0.08 0.92 -0.13 0.00 0.00 0.00 0.00 46.02 46.73 1rja n GLY 89 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1rja s LEU 90 N -10.13 1.80 -0.08 0.99 1.02 -1.26 -4.99 118.68 106.03 1rja s LEU 90 Ca -0.10 -1.25 -0.30 0.00 0.02 0.00 0.00 54.13 52.50 1rja s LEU 90 Cb 0.12 0.13 -0.03 0.00 0.02 0.00 0.00 46.19 46.43 1rja s LEU 90 CO 0.52 -0.68 1.25 -0.13 0.02 0.00 0.00 176.35 177.33 1rja s ARG 91 N -4.01 4.31 -0.80 1.70 0.52 -1.26 -4.83 118.95 114.58 1rja s ARG 91 Ca 0.28 1.71 -0.25 0.00 -0.52 0.00 0.00 55.73 56.95 1rja s ARG 91 Cb 0.07 -3.62 -0.15 0.00 0.52 0.00 0.00 34.95 31.77 1rja s ARG 91 CO 0.06 -0.54 2.41 1.28 0.02 0.00 0.00 175.30 178.53 1rja n LEU 92 N 5.64 1.69 0.00 2.53 4.77 -1.16 -4.45 117.00 126.02 1rja n LEU 92 Ca 0.12 -1.47 0.00 0.00 -0.03 0.00 0.00 56.01 54.63 1rja n LEU 92 Cb 0.45 -1.63 0.00 0.00 -2.33 0.00 0.00 43.42 39.92 1rja n LEU 92 CO 0.56 -2.61 0.00 0.00 -1.33 0.00 0.00 177.39 174.01 1rja n ALA 93 N 18.32 0.00 -3.21 -1.18 0.00 -1.15 -4.34 120.51 128.96 1rja n ALA 93 Ca 0.48 0.00 -0.23 0.00 0.00 0.00 0.00 53.44 53.68 1rja n ALA 93 Cb 0.42 0.00 0.05 0.00 0.00 0.00 0.00 19.45 19.92 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 -1.41 1.08 -2.47 0.00 0.00 -1.26 -3.84 120.51 112.60 1rja n ALA 94 Ca 0.00 -1.97 -0.26 0.00 0.00 0.00 0.00 53.44 51.20 1rja n ALA 94 Cb 0.00 0.60 -0.01 0.00 0.00 0.00 0.00 19.45 20.03 1rja n ALA 94 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1rja s PRO 95 N -4.37 3.55 1.10 0.00 0.04 -0.10 -2.14 135.00 133.08 1rja s PRO 95 Ca 0.51 -0.04 -0.15 0.00 0.04 0.00 0.00 61.00 61.36 1rja s PRO 95 Cb -0.04 -2.55 0.24 0.00 0.04 0.00 0.00 34.50 32.19 1rja s PRO 95 CO 0.32 0.03 1.08 0.00 0.04 0.00 0.00 177.00 178.47 1rja s ARG 97 N -5.01 1.53 0.00 0.00 0.52 -1.26 -4.93 118.95 109.81 1rja s ARG 97 Ca 0.67 -0.87 0.00 0.00 -0.52 0.00 0.00 55.73 55.02 1rja s ARG 97 Cb -0.17 0.50 0.00 0.00 0.52 0.00 0.00 34.95 35.80 1rja s ARG 97 CO 0.58 -0.70 0.00 1.17 0.02 0.00 0.00 175.30 176.37 1rja n LYS 98 N -0.49 0.00 -0.06 3.54 4.81 -1.26 -4.51 118.16 120.18 1rja n LYS 98 Ca -0.05 0.00 -0.13 0.00 -0.87 0.00 0.00 58.31 57.26 1rja n LYS 98 Cb 0.60 0.00 -0.05 0.00 0.02 0.00 0.00 35.03 35.60 1rja n LYS 98 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 1rja n HIS 99 N 0.00 0.00 -0.53 5.64 8.25 -1.26 -4.70 115.22 122.62 1rja n HIS 99 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 1rja n HIS 99 Cb 0.00 -0.46 0.00 0.00 1.12 0.00 0.00 29.99 30.65 1rja n HIS 99 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07