#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 2.39 0.63 -1.46 0.41 -1.26 -4.77 118.70 114.64 1rja s GLU 2 Ca 0.00 -1.58 0.26 0.00 -0.41 0.00 0.00 54.97 53.24 1rja s GLU 2 Cb 0.00 -2.19 1.34 0.00 -1.78 0.00 0.00 34.13 31.50 1rja s GLU 2 CO 0.00 0.04 1.76 -1.35 -0.49 0.00 0.00 175.26 175.22 1rja h PRO 3 N 1.45 0.00 -3.16 0.39 0.11 -1.85 -3.40 132.00 125.54 1rja h PRO 3 Ca -0.43 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.68 1rja h PRO 3 Cb 1.25 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.34 1rja h PRO 3 CO 0.63 0.00 -0.34 1.87 -0.21 0.00 0.00 178.00 179.95 1rja n TRP 4 N -3.18 -1.18 -2.10 0.65 -0.00 -1.26 -3.75 117.44 106.63 1rja n TRP 4 Ca 0.04 0.69 -0.43 0.00 -0.00 0.00 0.00 57.50 57.80 1rja n TRP 4 Cb 0.64 -2.26 -0.03 0.00 -0.00 0.00 0.00 31.31 29.66 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 -0.16 2.07 -0.48 5.87 -0.12 -1.26 -2.89 117.98 121.01 1rja s PHE 5 Ca -0.04 0.55 0.03 0.00 -0.05 0.00 0.00 56.93 57.41 1rja s PHE 5 Cb 0.00 -4.01 0.14 0.00 -0.63 0.00 0.00 43.02 38.52 1rja s PHE 5 CO 0.12 -2.94 0.26 -0.06 -0.05 0.00 0.00 175.22 172.54 1rja s PHE 6 N 5.39 2.49 -1.82 3.49 0.40 0.68 -4.94 117.98 123.67 1rja s PHE 6 Ca 0.72 -2.75 0.01 0.00 -0.60 0.00 0.00 56.93 54.31 1rja s PHE 6 Cb -0.25 -2.26 0.03 0.00 0.51 0.00 0.00 43.02 41.05 1rja s PHE 6 CO 0.30 -0.76 0.94 0.41 0.70 0.00 0.00 175.22 176.81 1rja n GLY 7 N 3.29 -0.45 0.00 4.36 0.00 -1.26 -3.10 105.19 108.03 1rja n GLY 7 Ca 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 -0.33 3.80 0.88 0.00 -4.36 -1.18 -4.99 121.20 115.02 1rja s ILE 9 Ca 0.00 0.69 -0.12 0.00 -0.26 0.00 0.00 60.65 60.96 1rja s ILE 9 Cb 0.00 -4.41 0.09 0.00 1.25 0.00 0.00 42.46 39.39 1rja s ILE 9 CO 0.00 -1.13 0.95 -0.24 0.24 0.00 0.00 174.94 174.76 1rja n SER 10 N 9.53 -0.15 0.14 4.36 2.88 -1.26 -4.61 113.62 124.50 1rja n SER 10 Ca 0.13 0.45 0.19 0.00 -1.33 0.00 0.00 58.87 58.31 1rja n SER 10 Cb 0.49 -1.41 0.77 0.00 -0.75 0.00 0.00 64.21 63.32 1rja n SER 10 CO 0.00 0.00 0.00 -0.09 -1.23 0.00 0.00 175.04 173.72 1rja h ARG 11 N -1.46 0.00 0.00 -1.46 2.43 -1.98 0.43 114.38 112.34 1rja h ARG 11 Ca -0.44 0.00 -0.11 0.00 -0.81 0.00 0.00 59.98 58.62 1rja h ARG 11 Cb 1.29 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.82 1rja h ARG 11 CO 0.41 0.00 -0.51 0.66 -1.51 0.00 0.00 179.97 179.02 1rja h SER 12 N 0.00 0.00 0.00 -3.80 4.64 -2.00 -2.98 113.55 109.41 1rja h SER 12 Ca 0.15 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.47 1rja h SER 12 Cb 0.90 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.99 1rja h SER 12 CO -0.00 0.51 -0.00 -0.33 -0.87 0.00 0.00 176.83 176.14 1rja h GLU 13 N 0.00 -0.00 -0.71 4.77 5.08 -0.44 -3.08 114.58 120.19 1rja h GLU 13 Ca -0.01 0.00 0.14 0.00 -1.00 0.00 0.00 59.36 58.49 1rja h GLU 13 Cb 1.06 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.27 1rja h GLU 13 CO 0.07 0.71 0.48 0.00 -1.00 0.00 0.00 179.01 179.26 1rja h ALA 14 N -0.28 2.09 0.11 3.43 0.00 -1.56 2.00 119.26 125.06 1rja h ALA 14 Ca -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1rja h ALA 14 Cb 0.71 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.44 1rja h ALA 14 CO 0.00 -0.28 -0.05 0.28 0.00 0.00 0.00 179.25 179.20 1rja h VAL 15 N 0.41 1.08 0.00 0.00 2.07 -1.63 -1.28 116.25 116.89 1rja h VAL 15 Ca 0.34 -0.85 0.00 0.00 0.82 0.00 0.00 66.70 67.01 1rja h VAL 15 Cb 0.77 1.61 0.00 0.00 -1.52 0.00 0.00 31.29 32.15 1rja h VAL 15 CO -0.10 0.20 -0.13 -1.14 0.02 0.00 0.00 177.57 176.42 1rja n ARG 16 N -4.97 0.22 -0.05 1.57 3.00 -0.82 -2.63 116.66 112.99 1rja n ARG 16 Ca -0.09 0.16 -0.15 0.00 -0.00 0.00 0.00 57.85 57.77 1rja n ARG 16 Cb 0.23 -1.73 -0.13 0.00 0.00 0.00 0.00 32.46 30.83 1rja n ARG 16 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.63 177.54 1rja h ARG 17 N 0.00 0.04 0.00 -0.14 2.43 0.32 -2.14 114.38 114.89 1rja h ARG 17 Ca 0.00 -0.06 -0.09 0.00 -0.81 0.00 0.00 59.98 59.02 1rja h ARG 17 Cb 0.70 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.26 1rja h ARG 17 CO 0.00 0.98 -0.42 -0.07 -1.51 0.00 0.00 179.97 178.96 1rja h LEU 18 N -0.88 0.00 -0.04 3.80 3.38 -1.32 -2.60 115.31 117.64 1rja h LEU 18 Ca -0.01 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 1rja h LEU 18 Cb 1.03 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.77 1rja h LEU 18 CO 0.02 0.42 -0.08 1.56 0.09 0.00 0.00 178.44 180.45 1rja h GLN 19 N 0.00 0.00 -6.32 1.13 1.08 -1.59 -3.41 115.11 106.01 1rja h GLN 19 Ca -0.00 0.00 -0.44 0.00 -1.45 0.00 0.00 58.65 56.76 1rja h GLN 19 Cb 0.78 0.00 0.23 0.00 -0.05 0.00 0.00 27.48 28.44 1rja h GLN 19 CO 0.05 0.08 -1.64 0.00 -0.95 0.00 0.00 178.83 176.38 1rja n ALA 20 N -2.12 -4.32 1.04 3.87 0.00 -0.80 -4.82 120.51 113.37 1rja n ALA 20 Ca 0.04 -1.29 0.04 0.00 0.00 0.00 0.00 53.44 52.22 1rja n ALA 20 Cb 0.56 -1.15 0.12 0.00 0.00 0.00 0.00 19.45 18.98 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 -0.21 1.72 0.00 0.00 -0.00 -1.26 -3.21 120.64 117.68 1rja n GLU 21 Ca -0.00 -0.97 0.11 0.00 -0.00 0.00 0.00 57.16 56.30 1rja n GLU 21 Cb 0.64 -1.29 0.06 0.00 -0.00 0.00 0.00 31.44 30.86 1rja n GLU 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1rja n GLY 22 N 0.82 -0.54 3.41 -1.84 0.00 -1.26 -4.87 105.19 100.90 1rja n GLY 22 Ca 0.09 -0.55 -0.35 0.00 0.00 0.00 0.00 46.02 45.21 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 -2.70 4.66 -0.85 1.61 -0.87 -1.20 -4.60 114.94 111.00 1rja s ASN 23 Ca 0.16 -0.26 0.01 0.00 -1.57 0.00 0.00 52.86 51.20 1rja s ASN 23 Cb 0.18 -1.79 0.32 0.00 -0.02 0.00 0.00 41.25 39.93 1rja s ASN 23 CO 0.66 0.04 1.38 0.00 -2.57 0.00 0.00 177.10 176.62 1rja n ALA 24 N 4.37 5.29 -1.65 0.60 0.00 -1.26 -4.92 120.51 122.94 1rja n ALA 24 Ca -0.17 -4.69 0.00 0.00 0.00 0.00 0.00 53.44 48.58 1rja n ALA 24 Cb 0.52 -1.59 0.00 0.00 0.00 0.00 0.00 19.45 18.37 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 0.15 -4.99 0.00 0.00 -2.24 -1.26 -4.66 114.28 101.28 1rja n THR 25 Ca 0.37 2.29 0.00 0.00 -2.27 0.00 0.00 64.05 64.44 1rja n THR 25 Cb 0.33 -3.16 0.00 0.00 -2.10 0.00 0.00 70.33 65.40 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 -0.89 2.90 3.68 3.38 0.00 -0.68 -4.52 105.19 109.05 1rja n GLY 26 Ca 0.00 0.00 -0.54 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.32 0.25 -2.51 4.61 0.00 -1.23 -2.43 120.51 118.88 1rja n ALA 27 Ca 0.00 0.31 -0.25 0.00 0.00 0.00 0.00 53.44 53.50 1rja n ALA 27 Cb 0.00 -2.34 -0.10 0.00 0.00 0.00 0.00 19.45 17.01 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 4.10 2.34 -0.22 0.00 -0.12 0.11 -1.79 117.98 122.38 1rja s PHE 28 Ca 0.98 -0.46 -0.19 0.00 -0.05 0.00 0.00 56.93 57.21 1rja s PHE 28 Cb -0.94 -1.24 0.06 0.00 -0.63 0.00 0.00 43.02 40.27 1rja s PHE 28 CO 0.60 0.61 0.58 -0.48 -0.05 0.00 0.00 175.22 176.48 1rja s LEU 29 N -3.57 -0.30 -0.27 -1.99 -0.00 -0.65 -1.32 118.68 110.58 1rja s LEU 29 Ca 0.31 1.19 -0.08 0.00 -0.00 0.00 0.00 54.13 55.55 1rja s LEU 29 Cb 0.00 1.98 -0.02 0.00 -0.00 0.00 0.00 46.19 48.15 1rja s LEU 29 CO 0.16 -0.21 0.09 -0.63 -0.00 0.00 0.00 176.35 175.76 1rja s ILE 30 N 0.59 4.37 0.00 1.48 -1.09 -1.14 -1.74 121.20 123.67 1rja s ILE 30 Ca -0.02 -0.28 0.00 0.00 -2.23 0.00 0.00 60.65 58.12 1rja s ILE 30 Cb -0.05 -3.11 0.00 0.00 -1.58 0.00 0.00 42.46 37.72 1rja s ILE 30 CO -0.03 0.24 0.00 -2.11 -1.23 0.00 0.00 174.94 171.81 1rja n ARG 31 N 4.94 2.07 -3.63 2.79 1.85 0.36 0.25 116.66 125.29 1rja n ARG 31 Ca -0.15 0.00 -0.31 0.00 -1.00 0.00 0.00 57.85 56.39 1rja n ARG 31 Cb 0.50 0.00 -0.05 0.00 -1.05 0.00 0.00 32.46 31.87 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 -0.52 5.13 -1.06 8.89 -7.23 -1.25 -1.95 120.40 122.41 1rja s VAL 32 Ca 0.00 0.05 -0.23 0.00 -1.81 0.00 0.00 61.98 59.98 1rja s VAL 32 Cb 0.00 -3.64 -0.07 0.00 0.56 0.00 0.00 36.38 33.23 1rja s VAL 32 CO 0.00 -0.02 1.94 -0.94 -0.31 0.00 0.00 175.10 175.78 1rja s SER 33 N -2.54 5.07 0.47 4.85 1.04 -1.14 -4.34 113.70 117.11 1rja s SER 33 Ca 0.42 -1.24 0.32 0.00 0.48 0.00 0.00 55.95 55.93 1rja s SER 33 Cb -0.12 -2.58 1.58 0.00 0.10 0.00 0.00 66.02 65.01 1rja s SER 33 CO 0.25 -2.94 1.96 1.05 0.98 0.00 0.00 173.24 174.54 1rja h GLU 34 N 10.41 0.00 0.00 4.02 4.11 -1.94 -3.29 114.58 127.89 1rja h GLU 34 Ca 0.16 0.00 -0.06 0.00 0.07 0.00 0.00 59.36 59.53 1rja h GLU 34 Cb 0.97 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.21 1rja h GLU 34 CO 1.22 0.00 -0.81 0.36 0.07 0.00 0.00 179.01 179.84 1rja n LYS 35 N -2.68 0.21 -0.16 1.06 0.00 -1.26 -5.06 118.16 110.26 1rja n LYS 35 Ca -0.01 0.09 -0.16 0.00 -0.00 0.00 0.00 58.31 58.23 1rja n LYS 35 Cb 0.14 -0.86 0.15 0.00 -0.00 0.00 0.00 35.03 34.46 1rja n LYS 35 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.40 175.10 1rja n PRO 36 N -3.72 -3.07 -4.01 -1.58 -0.02 -1.24 -5.02 135.00 116.34 1rja n PRO 36 Ca -0.11 -0.75 -0.31 0.00 -2.02 0.00 0.00 63.50 60.32 1rja n PRO 36 Cb 0.36 -1.04 -0.16 0.00 -0.02 0.00 0.00 33.50 32.64 1rja n PRO 36 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 1rja s SER 37 N -2.45 3.31 -1.17 2.55 1.04 -1.26 -4.78 113.70 110.94 1rja s SER 37 Ca 0.34 -0.83 -0.03 0.00 0.48 0.00 0.00 55.95 55.91 1rja s SER 37 Cb -0.06 -1.26 -0.02 0.00 0.10 0.00 0.00 66.02 64.78 1rja s SER 37 CO 0.29 -0.12 0.90 0.00 0.98 0.00 0.00 173.24 175.29 1rja n ALA 38 N 4.68 -2.21 -3.00 5.32 0.00 -1.26 -4.99 120.51 119.06 1rja n ALA 38 Ca -0.15 -0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.25 1rja n ALA 38 Cb 0.47 -3.51 0.00 0.00 0.00 0.00 0.00 19.45 16.41 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 -3.11 0.00 -3.87 0.00 8.00 -1.26 -4.58 116.55 111.73 1rja n ASP 39 Ca -0.21 -0.48 -0.11 0.00 0.71 0.00 0.00 54.79 54.70 1rja n ASP 39 Cb 0.65 0.00 -0.11 0.00 -0.02 0.00 0.00 41.12 41.64 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 -2.32 -0.01 -0.06 1.24 1.51 -0.55 -2.88 117.35 114.29 1rja s TYR 40 Ca 0.00 0.02 0.05 0.00 -1.01 0.00 0.00 57.07 56.13 1rja s TYR 40 Cb 0.00 -0.03 -0.02 0.00 -0.11 0.00 0.00 41.96 41.81 1rja s TYR 40 CO 0.00 -0.17 -0.21 0.14 -1.11 0.00 0.00 175.55 174.20 1rja s VAL 41 N -0.72 2.43 0.07 0.71 -7.23 -0.82 0.26 120.40 115.10 1rja s VAL 41 Ca -0.08 -0.93 0.04 0.00 -1.81 0.00 0.00 61.98 59.20 1rja s VAL 41 Cb -0.05 -1.92 -0.04 0.00 0.56 0.00 0.00 36.38 34.94 1rja s VAL 41 CO 0.01 0.57 -0.02 -0.22 -0.31 0.00 0.00 175.10 175.13 1rja s LEU 42 N -0.28 3.39 0.05 1.32 2.96 0.73 -0.49 118.68 126.37 1rja s LEU 42 Ca 0.00 -0.17 -0.00 0.00 -0.22 0.00 0.00 54.13 53.74 1rja s LEU 42 Cb -0.13 -2.09 -0.04 0.00 0.50 0.00 0.00 46.19 44.44 1rja s LEU 42 CO 0.03 0.20 -0.04 -0.94 -1.32 0.00 0.00 176.35 174.28 1rja s SER 43 N -2.09 0.59 -0.17 3.68 1.04 -0.71 0.27 113.70 116.31 1rja s SER 43 Ca 0.23 -0.92 -0.20 0.00 0.48 0.00 0.00 55.95 55.54 1rja s SER 43 Cb -0.12 0.16 0.05 0.00 0.10 0.00 0.00 66.02 66.22 1rja s SER 43 CO 0.15 -0.52 0.54 0.54 0.98 0.00 0.00 173.24 174.93 1rja s VAL 44 N -3.46 0.01 -0.14 5.02 0.11 -0.72 -1.64 120.40 119.57 1rja s VAL 44 Ca 0.04 -0.05 0.25 0.00 -2.93 0.00 0.00 61.98 59.30 1rja s VAL 44 Cb 0.05 -0.78 0.26 0.00 -1.53 0.00 0.00 36.38 34.37 1rja s VAL 44 CO -0.08 -0.03 1.77 -0.09 -3.33 0.00 0.00 175.10 173.35 1rja h ARG 45 N 4.83 0.00 0.00 1.54 2.43 -1.57 0.19 114.38 121.80 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 0.21 0.00 0.00 -0.25 -1.51 0.00 0.00 179.97 178.42 1rja n ASP 46 N -2.39 0.00 0.00 -3.80 9.92 -1.25 -1.30 116.55 117.74 1rja n ASP 46 Ca -0.01 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.25 1rja n ASP 46 Cb 0.09 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.57 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 -1.69 114.28 113.45 1rja n THR 47 Ca 0.00 -0.15 0.00 0.00 -3.05 0.00 0.00 64.05 60.85 1rja n THR 47 Cb 0.00 1.33 0.00 0.00 -1.55 0.00 0.00 70.33 70.11 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 -0.16 0.00 -4.44 1.09 6.02 -0.42 -4.87 117.38 114.60 1rja n GLN 48 Ca 0.00 0.00 -0.32 0.00 -0.01 0.00 0.00 57.00 56.67 1rja n GLN 48 Cb 0.08 0.00 -0.10 0.00 1.02 0.00 0.00 30.24 31.24 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 2.98 0.48 -1.58 0.00 -1.02 -4.83 121.76 117.79 1rja s ALA 49 Ca 0.00 -1.07 -0.22 0.00 0.00 0.00 0.00 51.96 50.67 1rja s ALA 49 Cb 0.00 -1.06 -0.07 0.00 0.00 0.00 0.00 23.12 21.98 1rja s ALA 49 CO 0.00 0.62 1.15 0.08 0.00 0.00 0.00 175.76 177.60 1rja s VAL 50 N -1.03 3.17 -0.23 0.00 1.01 -1.26 -3.78 120.40 118.28 1rja s VAL 50 Ca 0.18 0.83 -0.04 0.00 0.00 0.00 0.00 61.98 62.95 1rja s VAL 50 Cb -0.11 -3.40 0.08 0.00 0.00 0.00 0.00 36.38 32.95 1rja s VAL 50 CO 0.08 -0.06 0.13 -0.13 0.00 0.00 0.00 175.10 175.13 1rja s ARG 51 N -2.86 0.14 0.60 2.72 0.52 0.66 -4.96 118.95 115.78 1rja s ARG 51 Ca 0.66 -0.26 -0.07 0.00 -0.52 0.00 0.00 55.73 55.53 1rja s ARG 51 Cb -0.27 -1.42 -0.00 0.00 0.52 0.00 0.00 34.95 33.78 1rja s ARG 51 CO 0.32 -0.84 0.93 -1.01 0.02 0.00 0.00 175.30 174.72 1rja s HIS 52 N 2.15 3.34 0.06 -0.53 3.76 -1.26 -1.76 115.29 121.05 1rja s HIS 52 Ca 0.06 0.80 -0.15 0.00 -0.15 0.00 0.00 55.06 55.62 1rja s HIS 52 Cb -0.16 -2.74 0.02 0.00 1.11 0.00 0.00 32.58 30.81 1rja s HIS 52 CO -0.23 -0.81 0.34 0.71 -0.85 0.00 0.00 174.74 173.90 1rja s TYR 53 N -3.05 -0.14 -0.32 1.40 2.02 0.77 -4.90 117.35 113.13 1rja s TYR 53 Ca 0.54 -0.03 -0.11 0.00 -0.37 0.00 0.00 57.07 57.09 1rja s TYR 53 Cb -0.11 0.14 -0.01 0.00 -0.40 0.00 0.00 41.96 41.58 1rja s TYR 53 CO 0.47 -0.56 0.20 0.21 -1.57 0.00 0.00 175.55 174.30 1rja s LYS 54 N -2.89 3.45 -0.64 -0.62 2.20 -1.26 -0.19 119.74 119.79 1rja s LYS 54 Ca -0.03 -0.66 -0.17 0.00 -0.36 0.00 0.00 55.97 54.76 1rja s LYS 54 Cb 0.00 -3.69 0.14 0.00 -1.51 0.00 0.00 37.83 32.78 1rja s LYS 54 CO -0.05 -0.41 0.66 0.42 -0.36 0.00 0.00 175.35 175.60 1rja s ILE 55 N 1.68 5.15 0.02 5.43 1.01 0.73 -3.96 121.20 131.26 1rja s ILE 55 Ca 0.05 -1.56 -0.25 0.00 0.00 0.00 0.00 60.65 58.90 1rja s ILE 55 Cb -0.17 -4.44 -0.05 0.00 0.01 0.00 0.00 42.46 37.81 1rja s ILE 55 CO 0.09 -1.02 0.76 0.86 0.00 0.00 0.00 174.94 175.63 1rja s TRP 56 N 1.69 3.71 0.39 3.97 -0.11 -1.15 -1.48 118.94 125.95 1rja s TRP 56 Ca 0.10 1.44 -0.14 0.00 1.22 0.00 0.00 56.10 58.73 1rja s TRP 56 Cb -0.23 -2.83 -0.08 0.00 -1.50 0.00 0.00 33.47 28.84 1rja s TRP 56 CO 0.01 0.23 0.80 0.50 -4.62 0.00 0.00 176.95 173.87 1rja s ARG 57 N 0.12 3.92 -0.15 5.86 3.52 -1.26 -1.36 118.95 129.61 1rja s ARG 57 Ca 0.39 0.66 0.09 0.00 -0.13 0.00 0.00 55.73 56.74 1rja s ARG 57 Cb -0.20 -2.36 0.52 0.00 -1.56 0.00 0.00 34.95 31.35 1rja s ARG 57 CO 0.22 0.01 1.30 0.54 -0.81 0.00 0.00 175.30 176.57 1rja n ARG 58 N -0.91 3.46 -3.36 5.12 5.12 0.41 -4.93 116.66 121.56 1rja n ARG 58 Ca 0.04 -2.01 -0.14 0.00 -1.93 0.00 0.00 57.85 53.80 1rja n ARG 58 Cb 0.54 -1.97 0.02 0.00 -1.16 0.00 0.00 32.46 29.89 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 0.42 -2.56 0.00 7.54 0.00 -1.26 -4.63 120.51 120.01 1rja n ALA 59 Ca 0.18 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.54 1rja n ALA 59 Cb 0.84 -2.79 0.00 0.00 0.00 0.00 0.00 19.45 17.51 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 -1.63 1.72 0.00 0.00 0.00 -1.26 -5.03 105.19 98.99 1rja n GLY 60 Ca -0.09 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.82 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 -1.51 3.64 -0.02 0.00 -1.26 -5.18 105.19 100.86 1rja n GLY 61 Ca 0.00 0.58 -0.05 0.00 0.00 0.00 0.00 46.02 46.54 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 0.00 0.25 0.10 1.61 3.52 -0.44 -4.26 118.95 119.74 1rja s ARG 62 Ca 0.00 0.23 0.09 0.00 -0.13 0.00 0.00 55.73 55.93 1rja s ARG 62 Cb 0.00 0.12 -0.04 0.00 -1.56 0.00 0.00 34.95 33.48 1rja s ARG 62 CO 0.00 -0.04 -0.24 -0.51 -0.81 0.00 0.00 175.30 173.70 1rja s LEU 63 N -0.16 2.29 -0.29 -0.88 2.01 0.41 -0.45 118.68 121.61 1rja s LEU 63 Ca 0.05 -0.69 0.03 0.00 0.01 0.00 0.00 54.13 53.53 1rja s LEU 63 Cb -0.04 -1.08 0.17 0.00 0.01 0.00 0.00 46.19 45.26 1rja s LEU 63 CO -0.10 0.14 0.49 -1.38 1.01 0.00 0.00 176.35 176.50 1rja s HIS 64 N -1.05 -1.34 0.60 0.29 -3.43 -0.47 0.16 115.29 110.05 1rja s HIS 64 Ca 0.10 0.77 0.37 0.00 -0.80 0.00 0.00 55.06 55.51 1rja s HIS 64 Cb -0.10 0.09 2.08 0.00 -1.43 0.00 0.00 32.58 33.23 1rja s HIS 64 CO 0.05 -0.98 2.29 -0.07 -2.00 0.00 0.00 174.74 174.03 1rja h LEU 65 N 8.09 0.00 -8.65 5.38 4.07 -1.69 -3.04 115.31 119.48 1rja h LEU 65 Ca -0.09 0.00 -0.32 0.00 0.08 0.00 0.00 57.88 57.56 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 0.01 -0.39 0.21 -1.08 0.00 0.00 178.44 177.42 1rja s ASN 66 N -5.65 0.92 0.00 -0.43 2.47 -1.26 -4.55 114.94 106.44 1rja s ASN 66 Ca -0.05 -1.51 0.00 0.00 0.42 0.00 0.00 52.86 51.72 1rja s ASN 66 Cb 0.14 0.55 0.00 0.00 -1.45 0.00 0.00 41.25 40.49 1rja s ASN 66 CO 0.48 -1.10 0.62 -1.84 -3.72 0.00 0.00 177.10 171.54 1rja n GLU 67 N -0.50 0.99 -0.15 0.43 0.28 -1.26 -3.12 120.64 117.31 1rja n GLU 67 Ca 0.03 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.03 1rja n GLU 67 Cb 0.63 -1.38 0.00 0.00 1.43 0.00 0.00 31.44 32.12 1rja n GLU 67 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1rja n ALA 68 N 0.12 1.30 -3.15 -1.84 0.00 -1.26 -4.96 120.51 110.72 1rja n ALA 68 Ca 0.00 -0.37 -0.20 0.00 0.00 0.00 0.00 53.44 52.87 1rja n ALA 68 Cb 0.31 -0.09 -0.04 0.00 0.00 0.00 0.00 19.45 19.64 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 0.35 -3.00 0.00 0.24 -1.18 -5.08 118.33 109.66 1rja n VAL 69 Ca 0.00 -4.71 -0.40 0.00 -2.04 0.00 0.00 64.34 57.19 1rja n VAL 69 Cb 0.53 -0.63 -0.05 0.00 -1.47 0.00 0.00 33.84 32.22 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 -2.49 7.25 -0.23 -1.34 0.01 -1.25 -3.85 113.70 111.81 1rja s SER 70 Ca 0.41 1.49 -0.09 0.00 1.31 0.00 0.00 55.95 59.07 1rja s SER 70 Cb 0.32 -2.47 0.09 0.00 0.21 0.00 0.00 66.02 64.17 1rja s SER 70 CO -0.09 0.09 0.51 -0.36 0.41 0.00 0.00 173.24 173.80 1rja s PHE 71 N -0.43 -0.93 0.08 2.43 0.08 0.42 -4.92 117.98 114.71 1rja s PHE 71 Ca 0.37 1.77 0.04 0.00 0.12 0.00 0.00 56.93 59.23 1rja s PHE 71 Cb -0.21 0.47 0.28 0.00 -0.57 0.00 0.00 43.02 42.99 1rja s PHE 71 CO 0.24 -0.51 0.34 1.47 -0.10 0.00 0.00 175.22 176.66 1rja n LEU 72 N 5.05 0.07 -4.06 -0.37 -0.00 -1.26 0.16 117.00 116.59 1rja n LEU 72 Ca -0.14 0.36 -0.10 0.00 -0.00 0.00 0.00 56.01 56.13 1rja n LEU 72 Cb 0.52 -0.17 -0.07 0.00 -0.00 0.00 0.00 43.42 43.70 1rja n LEU 72 CO 0.00 -0.40 0.06 -0.55 -0.00 0.00 0.00 177.39 176.50 1rja s SER 73 N -4.90 0.01 0.06 1.45 0.15 -1.26 -1.32 113.70 107.89 1rja s SER 73 Ca -0.02 -1.08 -0.31 0.00 0.70 0.00 0.00 55.95 55.24 1rja s SER 73 Cb 0.07 0.53 -0.16 0.00 -1.71 0.00 0.00 66.02 64.76 1rja s SER 73 CO 0.17 -1.06 1.47 -0.07 1.20 0.00 0.00 173.24 174.94 1rja h LEU 74 N 2.35 -1.07 -0.89 3.45 -0.00 -1.94 0.27 115.31 117.48 1rja h LEU 74 Ca -0.29 0.07 0.22 0.00 -0.00 0.00 0.00 57.88 57.88 1rja h LEU 74 Cb 1.25 0.32 -0.17 0.00 -0.00 0.00 0.00 40.66 42.06 1rja h LEU 74 CO 0.40 -0.62 -0.07 -2.65 -0.00 0.00 0.00 178.44 175.51 1rja n PRO 75 N -5.01 -0.07 0.02 1.13 -0.01 -1.26 0.18 135.00 129.97 1rja n PRO 75 Ca -0.12 1.35 -0.19 0.00 -0.01 0.00 0.00 63.50 64.53 1rja n PRO 75 Cb 0.41 -2.10 -0.10 0.00 -0.01 0.00 0.00 33.50 31.70 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 0.65 -0.53 -0.52 4.39 -1.89 -2.47 114.58 114.22 1rja h GLU 76 Ca 0.50 -0.67 0.03 0.00 0.34 0.00 0.00 59.36 59.56 1rja h GLU 76 Cb 0.95 0.18 -0.04 0.00 -0.10 0.00 0.00 28.75 29.75 1rja h GLU 76 CO -0.87 1.26 0.32 1.25 -1.16 0.00 0.00 179.01 179.82 1rja h LEU 77 N 0.31 0.51 -1.41 1.33 7.12 0.42 -0.95 115.31 122.65 1rja h LEU 77 Ca -0.10 0.01 -0.05 0.00 0.13 0.00 0.00 57.88 57.86 1rja h LEU 77 Cb 1.56 -0.10 -0.01 0.00 -0.53 0.00 0.00 40.66 41.57 1rja h LEU 77 CO 0.18 0.36 -0.16 0.58 -0.13 0.00 0.00 178.44 179.26 1rja h VAL 78 N 0.63 1.18 -0.61 1.05 2.07 0.18 -1.94 116.25 118.82 1rja h VAL 78 Ca 0.22 -0.82 -0.02 0.00 0.82 0.00 0.00 66.70 66.90 1rja h VAL 78 Cb 0.03 1.28 -0.03 0.00 -1.52 0.00 0.00 31.29 31.05 1rja h VAL 78 CO -0.10 0.25 0.28 -1.13 0.02 0.00 0.00 177.57 176.89 1rja h ASN 79 N 0.17 0.78 -0.40 0.57 -0.00 -0.69 -1.26 115.58 114.75 1rja h ASN 79 Ca 0.03 -0.08 -0.09 0.00 -0.00 0.00 0.00 56.30 56.16 1rja h ASN 79 Cb 0.40 -0.20 -0.01 0.00 -0.00 0.00 0.00 38.32 38.51 1rja h ASN 79 CO 0.03 0.67 -0.12 0.22 -0.00 0.00 0.00 177.43 178.23 1rja h TYR 80 N 0.86 0.89 0.00 0.67 3.20 -0.79 -2.58 116.97 119.23 1rja h TYR 80 Ca 0.21 -0.20 -0.01 0.00 3.14 0.00 0.00 58.73 61.87 1rja h TYR 80 Cb 0.11 -0.21 -0.00 0.00 1.54 0.00 0.00 36.73 38.16 1rja h TYR 80 CO 0.01 0.93 -0.06 0.45 -1.64 0.00 0.00 178.16 177.85 1rja h HIS 81 N 0.60 0.00 0.08 -3.82 3.86 -1.04 0.05 115.15 114.89 1rja h HIS 81 Ca 0.10 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.30 1rja h HIS 81 Cb 0.65 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.12 1rja h HIS 81 CO 0.05 0.06 -0.04 -0.09 0.86 0.00 0.00 177.93 178.77 1rja h ARG 82 N 0.00 -0.11 0.41 2.45 2.43 -0.84 -1.89 114.38 116.83 1rja h ARG 82 Ca -0.00 0.01 -0.02 0.00 -0.81 0.00 0.00 59.98 59.16 1rja h ARG 82 Cb 0.10 0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.68 1rja h ARG 82 CO 0.01 0.06 -0.20 0.00 -1.51 0.00 0.00 179.97 178.34 1rja h ALA 83 N 0.64 -0.74 -2.67 2.80 0.00 -1.36 -3.35 119.26 114.58 1rja h ALA 83 Ca -0.01 -0.12 -0.65 0.00 0.00 0.00 0.00 54.91 54.13 1rja h ALA 83 Cb 0.22 0.21 -0.06 0.00 0.00 0.00 0.00 17.79 18.16 1rja h ALA 83 CO 0.02 -0.70 -0.40 -0.65 0.00 0.00 0.00 179.25 177.51 1rja s GLN 84 N -3.54 3.57 -0.05 0.00 1.11 -0.03 -4.92 119.66 115.81 1rja s GLN 84 Ca -0.08 -0.01 0.16 0.00 0.01 0.00 0.00 55.36 55.43 1rja s GLN 84 Cb 0.01 -3.17 0.54 0.00 -1.01 0.00 0.00 33.01 29.38 1rja s GLN 84 CO 0.24 0.73 1.43 0.43 0.01 0.00 0.00 175.29 178.13 1rja n SER 85 N 1.70 3.49 -4.68 5.90 7.64 -1.25 -3.84 113.62 122.58 1rja n SER 85 Ca -0.16 -2.20 -0.50 0.00 1.01 0.00 0.00 58.87 57.02 1rja n SER 85 Cb 0.54 -0.45 -0.05 0.00 -1.01 0.00 0.00 64.21 63.23 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 0.98 2.92 -1.39 -3.43 7.94 -1.26 -0.07 117.00 122.69 1rja n LEU 86 Ca 0.20 1.04 -0.16 0.00 -1.11 0.00 0.00 56.01 55.97 1rja n LEU 86 Cb 0.62 -1.31 -0.07 0.00 0.53 0.00 0.00 43.42 43.19 1rja n LEU 86 CO 0.16 -0.30 -0.15 -1.20 -1.11 0.00 0.00 177.39 174.79 1rja n SER 87 N 5.22 -4.59 -3.71 1.96 7.64 -1.26 -4.92 113.62 113.96 1rja n SER 87 Ca 0.22 0.40 -0.17 0.00 1.01 0.00 0.00 58.87 60.33 1rja n SER 87 Cb 0.24 -4.03 -0.16 0.00 -1.01 0.00 0.00 64.21 59.25 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 -2.35 -0.04 0.04 1.43 5.04 0.91 -4.82 115.29 115.50 1rja s HIS 88 Ca 0.00 0.35 -0.08 0.00 -1.54 0.00 0.00 55.06 53.79 1rja s HIS 88 Cb 0.00 -0.30 -0.02 0.00 0.04 0.00 0.00 32.58 32.30 1rja s HIS 88 CO 0.00 -0.18 0.79 0.41 -2.34 0.00 0.00 174.74 173.42 1rja n GLY 89 N 4.85 -1.87 3.36 1.59 0.00 -1.26 -4.60 105.19 107.26 1rja n GLY 89 Ca -0.14 0.54 -0.18 0.00 0.00 0.00 0.00 46.02 46.24 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 -7.12 2.29 -0.66 0.99 2.96 -1.26 -4.98 118.68 110.89 1rja s LEU 90 Ca -0.03 -1.21 -0.26 0.00 -0.22 0.00 0.00 54.13 52.41 1rja s LEU 90 Cb 0.03 -0.38 -0.03 0.00 0.50 0.00 0.00 46.19 46.30 1rja s LEU 90 CO 0.17 -0.46 1.95 -0.13 -1.32 0.00 0.00 176.35 176.56 1rja s ARG 91 N -3.82 2.52 0.27 1.98 0.52 -1.26 -4.77 118.95 114.39 1rja s ARG 91 Ca 0.29 0.50 -0.22 0.00 -0.52 0.00 0.00 55.73 55.78 1rja s ARG 91 Cb 0.05 -4.56 -0.15 0.00 0.52 0.00 0.00 34.95 30.82 1rja s ARG 91 CO 0.10 -2.98 0.26 1.28 0.02 0.00 0.00 175.30 173.98 1rja n LEU 92 N 13.51 -1.86 0.00 2.53 4.77 -0.71 -4.68 117.00 130.56 1rja n LEU 92 Ca 0.27 0.86 0.00 0.00 -0.03 0.00 0.00 56.01 57.11 1rja n LEU 92 Cb 0.51 -0.81 0.00 0.00 -2.33 0.00 0.00 43.42 40.79 1rja n LEU 92 CO 0.68 -3.22 0.00 0.00 -1.33 0.00 0.00 177.39 173.52 1rja n ALA 93 N -0.47 0.00 -1.95 -1.18 0.00 -1.02 -3.75 120.51 112.14 1rja n ALA 93 Ca 0.13 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.30 1rja n ALA 93 Cb 0.29 0.00 0.06 0.00 0.00 0.00 0.00 19.45 19.80 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 -1.00 3.07 0.29 0.00 0.00 -1.25 -4.88 121.76 118.00 1rja s ALA 94 Ca 0.00 -0.77 -0.08 0.00 0.00 0.00 0.00 51.96 51.12 1rja s ALA 94 Cb 0.00 -2.71 -0.06 0.00 0.00 0.00 0.00 23.12 20.35 1rja s ALA 94 CO 0.00 -1.24 0.59 -1.25 0.00 0.00 0.00 175.76 173.86 1rja s PRO 95 N -5.26 3.72 1.19 0.00 0.04 -1.26 0.03 135.00 133.46 1rja s PRO 95 Ca 0.59 0.19 -0.13 0.00 0.04 0.00 0.00 61.00 61.68 1rja s PRO 95 Cb -0.11 -2.60 0.28 0.00 0.04 0.00 0.00 34.50 32.12 1rja s PRO 95 CO 0.46 0.20 0.94 0.00 0.04 0.00 0.00 177.00 178.64 1rja s ARG 97 N -4.32 0.73 0.47 0.00 0.52 -1.25 -4.96 118.95 110.15 1rja s ARG 97 Ca 0.68 0.59 0.08 0.00 -0.52 0.00 0.00 55.73 56.56 1rja s ARG 97 Cb -0.25 0.35 0.02 0.00 0.52 0.00 0.00 34.95 35.60 1rja s ARG 97 CO 0.66 -0.14 0.56 0.15 0.02 0.00 0.00 175.30 176.54 1rja s LYS 98 N -0.21 2.56 0.35 3.54 -0.14 -1.26 -4.47 119.74 120.11 1rja s LYS 98 Ca -0.01 -1.50 0.07 0.00 -1.36 0.00 0.00 55.97 53.16 1rja s LYS 98 Cb -0.03 -2.56 0.64 0.00 -1.68 0.00 0.00 37.83 34.20 1rja s LYS 98 CO 0.00 -0.43 1.85 0.45 -0.76 0.00 0.00 175.35 176.46 1rja h HIS 99 N 0.64 0.36 0.00 3.18 3.86 -1.91 -3.43 115.15 117.85 1rja h HIS 99 Ca -0.37 -0.05 0.00 0.00 -1.16 0.00 0.00 60.37 58.78 1rja h HIS 99 Cb 1.28 -0.10 0.00 0.00 1.06 0.00 0.00 27.41 29.65 1rja h HIS 99 CO 0.50 0.49 0.00 -0.85 0.86 0.00 0.00 177.93 178.93