#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rja n GLU 2 N 0.00 0.00 0.33 4.33 4.07 -1.26 -4.95 120.64 123.16 1rja n GLU 2 Ca 0.00 0.00 0.20 0.00 -0.06 0.00 0.00 57.16 57.30 1rja n GLU 2 Cb 0.00 0.00 1.07 0.00 -0.06 0.00 0.00 31.44 32.45 1rja n GLU 2 CO 0.00 0.00 0.00 -1.00 -0.06 0.00 0.00 177.13 176.07 1rja h PRO 3 N 0.00 0.00 -2.98 5.31 0.13 -1.91 -3.39 132.00 129.15 1rja h PRO 3 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 1rja h PRO 3 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 1rja h PRO 3 CO 0.00 0.00 0.00 0.91 -0.23 0.00 0.00 178.00 178.68 1rja n TRP 4 N -3.11 0.00 -1.93 1.56 7.02 -1.26 -3.27 117.44 116.45 1rja n TRP 4 Ca -0.02 0.00 -0.43 0.00 -1.02 0.00 0.00 57.50 56.03 1rja n TRP 4 Cb 0.18 -1.49 -0.03 0.00 -2.42 0.00 0.00 31.31 27.55 1rja n TRP 4 CO 0.00 0.00 0.00 -0.59 -2.02 0.00 0.00 177.69 175.08 1rja s PHE 5 N 0.00 1.74 -0.47 -5.99 -0.71 -1.26 -2.91 117.98 108.39 1rja s PHE 5 Ca 0.00 0.45 0.03 0.00 -1.04 0.00 0.00 56.93 56.36 1rja s PHE 5 Cb 0.00 -4.04 0.13 0.00 -1.21 0.00 0.00 43.02 37.90 1rja s PHE 5 CO 0.00 -3.48 0.25 -0.06 -1.34 0.00 0.00 175.22 170.59 1rja s PHE 6 N 6.19 2.38 -1.90 3.49 0.40 0.48 -4.93 117.98 124.09 1rja s PHE 6 Ca 0.81 -2.67 0.00 0.00 -0.60 0.00 0.00 56.93 54.47 1rja s PHE 6 Cb -0.28 -2.19 0.00 0.00 0.51 0.00 0.00 43.02 41.07 1rja s PHE 6 CO 0.33 -0.77 0.91 0.41 0.70 0.00 0.00 175.22 176.81 1rja n GLY 7 N 3.38 -0.72 0.05 4.36 0.00 -1.26 -2.96 105.19 108.04 1rja n GLY 7 Ca 0.08 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.11 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 -0.83 4.89 0.91 0.00 -5.25 -1.16 -5.05 121.20 114.72 1rja s ILE 9 Ca 0.02 1.50 -0.15 0.00 -0.99 0.00 0.00 60.65 61.04 1rja s ILE 9 Cb 0.02 -4.08 0.16 0.00 2.95 0.00 0.00 42.46 41.51 1rja s ILE 9 CO 0.08 0.01 1.27 -0.44 -1.79 0.00 0.00 174.94 174.07 1rja s SER 10 N 1.25 3.58 0.56 4.36 0.01 -1.26 -4.73 113.70 117.47 1rja s SER 10 Ca 0.35 0.43 0.37 0.00 1.31 0.00 0.00 55.95 58.41 1rja s SER 10 Cb -0.16 -0.63 1.93 0.00 0.21 0.00 0.00 66.02 67.37 1rja s SER 10 CO 0.10 -2.46 2.14 -0.09 0.41 0.00 0.00 173.24 173.34 1rja h ARG 11 N -1.44 0.00 0.05 12.44 2.43 -1.98 -1.31 114.38 124.57 1rja h ARG 11 Ca -0.45 0.00 -0.23 0.00 -0.81 0.00 0.00 59.98 58.49 1rja h ARG 11 Cb 1.27 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.80 1rja h ARG 11 CO 0.47 0.00 -1.06 0.77 -1.51 0.00 0.00 179.97 178.64 1rja h SER 12 N 0.00 0.18 0.04 -3.80 0.02 -2.00 -3.02 113.55 104.98 1rja h SER 12 Ca 0.00 -0.19 -0.06 0.00 -0.84 0.00 0.00 61.79 60.71 1rja h SER 12 Cb 0.12 -0.06 0.01 0.00 0.14 0.00 0.00 62.40 62.61 1rja h SER 12 CO 0.00 1.12 -0.25 -0.33 -1.14 0.00 0.00 176.83 176.23 1rja h GLU 13 N 0.04 0.08 -0.77 3.45 4.39 -1.61 -3.02 114.58 117.14 1rja h GLU 13 Ca -0.06 -0.14 0.04 0.00 0.34 0.00 0.00 59.36 59.54 1rja h GLU 13 Cb 1.80 0.05 -0.05 0.00 -0.10 0.00 0.00 28.75 30.45 1rja h GLU 13 CO 0.16 1.07 0.48 0.00 -1.16 0.00 0.00 179.01 179.55 1rja h ALA 14 N 0.02 1.03 -0.32 3.43 0.00 -1.55 2.11 119.26 123.97 1rja h ALA 14 Ca -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1rja h ALA 14 Cb 1.18 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 1rja h ALA 14 CO 0.04 0.25 0.15 0.28 0.00 0.00 0.00 179.25 179.97 1rja h VAL 15 N 0.91 1.16 0.00 0.00 2.07 -1.66 0.55 116.25 119.28 1rja h VAL 15 Ca 0.32 -0.46 0.00 0.00 0.82 0.00 0.00 66.70 67.38 1rja h VAL 15 Cb 0.08 0.87 0.00 0.00 -1.52 0.00 0.00 31.29 30.72 1rja h VAL 15 CO -0.14 0.17 -0.19 -0.09 0.02 0.00 0.00 177.57 177.34 1rja h ARG 16 N 0.38 0.00 0.02 1.57 9.65 -1.30 -2.92 114.38 121.78 1rja h ARG 16 Ca 0.11 0.00 -0.08 0.00 -1.10 0.00 0.00 59.98 58.91 1rja h ARG 16 Cb 0.12 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 28.70 1rja h ARG 16 CO -0.01 0.00 -0.43 -0.09 2.80 0.00 0.00 179.97 182.24 1rja h ARG 17 N 0.00 0.04 -0.63 0.20 2.43 0.38 -1.06 114.38 115.74 1rja h ARG 17 Ca 0.00 -0.07 -0.00 0.00 -0.81 0.00 0.00 59.98 59.10 1rja h ARG 17 Cb 0.89 0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 30.43 1rja h ARG 17 CO 0.00 1.03 0.37 -0.07 -1.51 0.00 0.00 179.97 179.80 1rja h LEU 18 N -0.90 0.76 0.00 3.80 -0.00 -0.02 -1.03 115.31 117.91 1rja h LEU 18 Ca -0.11 -0.04 0.00 0.00 -0.00 0.00 0.00 57.88 57.73 1rja h LEU 18 Cb 1.17 -0.19 0.00 0.00 -0.00 0.00 0.00 40.66 41.64 1rja h LEU 18 CO -0.03 0.59 -0.31 1.67 -0.00 0.00 0.00 178.44 180.36 1rja n GLN 19 N -4.40 0.27 -2.00 1.13 0.00 -1.10 -4.56 117.38 106.71 1rja n GLN 19 Ca 0.06 0.15 -0.17 0.00 -0.00 0.00 0.00 57.00 57.04 1rja n GLN 19 Cb 0.08 -1.74 0.09 0.00 0.00 0.00 0.00 30.24 28.67 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 -1.80 0.05 -0.82 1.69 0.00 -0.39 -4.88 120.51 114.36 1rja n ALA 20 Ca 0.04 -1.43 0.10 0.00 0.00 0.00 0.00 53.44 52.16 1rja n ALA 20 Cb 0.43 0.21 -0.03 0.00 0.00 0.00 0.00 19.45 20.07 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 -2.41 -1.48 0.00 0.00 4.71 -1.26 -2.35 120.64 117.85 1rja n GLU 21 Ca 0.12 0.98 0.01 0.00 -0.01 0.00 0.00 57.16 58.25 1rja n GLU 21 Cb 0.43 -1.81 0.04 0.00 -1.01 0.00 0.00 31.44 29.10 1rja n GLU 21 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1rja n GLY 22 N -2.33 -0.09 0.00 0.62 0.00 -1.26 -4.80 105.19 97.32 1rja n GLY 22 Ca 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1rja n GLY 22 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1rja n ASN 23 N -0.73 0.00 -4.63 1.61 6.94 -0.99 -4.74 115.26 112.72 1rja n ASN 23 Ca 0.01 0.00 -0.43 0.00 -0.02 0.00 0.00 54.58 54.14 1rja n ASN 23 Cb 0.00 0.00 -0.02 0.00 -2.36 0.00 0.00 39.78 37.40 1rja n ASN 23 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1rja s ALA 24 N 0.00 3.44 0.00 -2.53 0.00 -1.26 -4.90 121.76 116.50 1rja s ALA 24 Ca 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 51.96 51.89 1rja s ALA 24 Cb 0.00 -3.72 -0.02 0.00 0.00 0.00 0.00 23.12 19.38 1rja s ALA 24 CO 0.00 -1.62 0.11 0.25 0.00 0.00 0.00 175.76 174.49 1rja n THR 25 N 6.03 0.02 0.00 0.00 -2.24 -1.26 -1.71 114.28 115.13 1rja n THR 25 Ca 0.13 -0.01 0.00 0.00 -2.27 0.00 0.00 64.05 61.90 1rja n THR 25 Cb 0.47 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.70 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 0.16 2.23 3.73 3.38 0.00 0.45 -4.47 105.19 110.67 1rja n GLY 26 Ca 0.02 0.00 -0.65 0.00 0.00 0.00 0.00 46.02 45.39 1rja n GLY 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rja n ALA 27 N -1.74 -1.18 -2.47 4.61 0.00 -0.69 -2.63 120.51 116.41 1rja n ALA 27 Ca 0.00 0.48 -0.22 0.00 0.00 0.00 0.00 53.44 53.70 1rja n ALA 27 Cb 0.00 -1.98 -0.11 0.00 0.00 0.00 0.00 19.45 17.35 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 3.01 1.79 -0.21 0.00 -0.71 -0.72 -1.67 117.98 119.47 1rja s PHE 28 Ca 1.03 -0.47 -0.19 0.00 -1.04 0.00 0.00 56.93 56.27 1rja s PHE 28 Cb -1.40 -0.91 0.05 0.00 -1.21 0.00 0.00 43.02 39.56 1rja s PHE 28 CO 0.77 0.30 0.55 -0.48 -1.34 0.00 0.00 175.22 175.02 1rja s LEU 29 N -2.55 -0.11 -0.28 -1.99 -0.00 -0.86 -1.86 118.68 111.02 1rja s LEU 29 Ca 0.14 1.11 -0.06 0.00 -0.00 0.00 0.00 54.13 55.32 1rja s LEU 29 Cb -0.06 1.88 0.01 0.00 -0.00 0.00 0.00 46.19 48.01 1rja s LEU 29 CO 0.06 -0.19 0.06 -0.63 -0.00 0.00 0.00 176.35 175.65 1rja s ILE 30 N 0.36 3.88 0.29 1.48 -1.09 -1.14 -1.71 121.20 123.27 1rja s ILE 30 Ca -0.01 -0.66 0.02 0.00 -2.23 0.00 0.00 60.65 57.78 1rja s ILE 30 Cb -0.04 -2.97 0.02 0.00 -1.58 0.00 0.00 42.46 37.90 1rja s ILE 30 CO -0.00 0.13 0.19 -2.11 -1.23 0.00 0.00 174.94 171.92 1rja n ARG 31 N 4.85 1.10 -2.76 2.79 1.85 0.76 0.18 116.66 125.43 1rja n ARG 31 Ca -0.15 -1.88 -0.28 0.00 -1.00 0.00 0.00 57.85 54.54 1rja n ARG 31 Cb 0.48 0.25 -0.01 0.00 -1.05 0.00 0.00 32.46 32.13 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 -1.55 4.88 -1.05 8.89 -7.23 -1.25 -1.01 120.40 122.08 1rja s VAL 32 Ca 0.14 0.33 -0.27 0.00 -1.81 0.00 0.00 61.98 60.37 1rja s VAL 32 Cb -0.01 -3.81 -0.22 0.00 0.56 0.00 0.00 36.38 32.90 1rja s VAL 32 CO 0.09 -0.70 2.16 -0.94 -0.31 0.00 0.00 175.10 175.39 1rja s SER 33 N -3.73 3.46 0.49 4.85 1.04 -0.95 -4.16 113.70 114.70 1rja s SER 33 Ca 0.48 -0.84 0.17 0.00 0.48 0.00 0.00 55.95 56.24 1rja s SER 33 Cb -0.10 -2.59 1.20 0.00 0.10 0.00 0.00 66.02 64.62 1rja s SER 33 CO 0.39 -4.69 2.08 1.05 0.98 0.00 0.00 173.24 173.05 1rja h GLU 34 N 11.76 0.00 0.00 4.02 4.11 -1.91 -3.31 114.58 129.25 1rja h GLU 34 Ca 0.01 0.00 -0.23 0.00 0.07 0.00 0.00 59.36 59.21 1rja h GLU 34 Cb 1.00 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.21 1rja h GLU 34 CO 1.01 0.09 -1.72 1.63 0.07 0.00 0.00 179.01 180.10 1rja n LYS 35 N -4.33 0.30 0.00 1.06 5.02 -1.26 -5.05 118.16 113.90 1rja n LYS 35 Ca -0.03 0.13 0.00 0.00 -2.02 0.00 0.00 58.31 56.40 1rja n LYS 35 Cb 0.17 -1.01 0.00 0.00 -0.02 0.00 0.00 35.03 34.17 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 -3.68 -0.97 0.00 1.97 -0.02 -1.25 -5.06 135.00 125.99 1rja n PRO 36 Ca -0.27 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.21 1rja n PRO 36 Cb 0.67 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.15 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 -2.03 0.00 -3.24 2.55 2.88 -1.26 -4.86 113.62 107.65 1rja n SER 37 Ca 0.00 0.00 -0.33 0.00 -1.33 0.00 0.00 58.87 57.21 1rja n SER 37 Cb 0.00 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.45 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 -2.60 5.28 -3.12 -1.46 0.00 -1.26 -4.74 120.51 112.61 1rja n ALA 38 Ca 0.00 -4.67 0.00 0.00 0.00 0.00 0.00 53.44 48.77 1rja n ALA 38 Cb 0.00 -1.36 0.00 0.00 0.00 0.00 0.00 19.45 18.09 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 -0.16 0.76 -3.91 0.00 8.00 -1.26 -4.58 116.55 115.39 1rja n ASP 39 Ca 0.38 -0.33 -0.12 0.00 0.71 0.00 0.00 54.79 55.43 1rja n ASP 39 Cb 0.33 0.00 -0.14 0.00 -0.02 0.00 0.00 41.12 41.30 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 -0.69 0.15 -0.16 1.24 1.51 -0.16 -2.25 117.35 116.99 1rja s TYR 40 Ca 0.00 -0.12 -0.03 0.00 -1.01 0.00 0.00 57.07 55.92 1rja s TYR 40 Cb 0.00 -0.10 -0.02 0.00 -0.11 0.00 0.00 41.96 41.73 1rja s TYR 40 CO 0.00 -0.03 -0.07 0.14 -1.11 0.00 0.00 175.55 174.48 1rja s VAL 41 N -0.30 3.55 -0.09 0.71 -7.23 -0.18 0.24 120.40 117.09 1rja s VAL 41 Ca -0.02 -0.47 -0.02 0.00 -1.81 0.00 0.00 61.98 59.65 1rja s VAL 41 Cb -0.02 -2.55 -0.03 0.00 0.56 0.00 0.00 36.38 34.34 1rja s VAL 41 CO -0.00 0.49 0.01 -0.22 -0.31 0.00 0.00 175.10 175.07 1rja s LEU 42 N 0.55 3.61 0.15 1.32 2.96 0.39 -0.17 118.68 127.49 1rja s LEU 42 Ca -0.05 0.14 0.07 0.00 -0.22 0.00 0.00 54.13 54.07 1rja s LEU 42 Cb -0.15 -1.83 -0.04 0.00 0.50 0.00 0.00 46.19 44.67 1rja s LEU 42 CO 0.03 0.36 -0.15 -0.94 -1.32 0.00 0.00 176.35 174.33 1rja s SER 43 N -0.77 2.34 -0.02 3.68 1.04 -0.69 0.26 113.70 119.54 1rja s SER 43 Ca 0.12 -0.87 -0.10 0.00 0.48 0.00 0.00 55.95 55.57 1rja s SER 43 Cb -0.12 -0.11 0.01 0.00 0.10 0.00 0.00 66.02 65.91 1rja s SER 43 CO 0.02 -0.12 0.22 0.54 0.98 0.00 0.00 173.24 174.89 1rja s VAL 44 N -2.30 0.06 -0.94 5.02 0.11 0.01 -2.03 120.40 120.32 1rja s VAL 44 Ca 0.14 -0.47 0.23 0.00 -2.93 0.00 0.00 61.98 58.95 1rja s VAL 44 Cb -0.04 -0.48 0.20 0.00 -1.53 0.00 0.00 36.38 34.53 1rja s VAL 44 CO 0.05 -0.26 1.71 -1.14 -3.33 0.00 0.00 175.10 172.14 1rja n ARG 45 N 1.72 0.04 0.00 1.54 0.63 -0.67 -0.31 116.66 119.61 1rja n ARG 45 Ca -0.20 0.15 0.00 0.00 -0.92 0.00 0.00 57.85 56.88 1rja n ARG 45 Cb 0.56 -1.55 0.00 0.00 0.45 0.00 0.00 32.46 31.92 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 -1.62 0.00 -0.00 6.15 9.92 -1.25 -1.06 116.55 128.68 1rja n ASP 46 Ca 0.05 0.00 0.06 0.00 -0.53 0.00 0.00 54.79 54.37 1rja n ASP 46 Cb 0.27 0.00 -0.07 0.00 -0.64 0.00 0.00 41.12 40.68 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 -0.41 114.28 114.73 1rja n THR 47 Ca 0.00 -0.23 0.00 0.00 -3.05 0.00 0.00 64.05 60.77 1rja n THR 47 Cb 0.00 0.95 0.00 0.00 -1.55 0.00 0.00 70.33 69.73 1rja n THR 47 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1rja n GLN 48 N -1.31 0.00 -0.20 1.09 6.02 -0.23 -4.90 117.38 117.85 1rja n GLN 48 Ca 0.02 0.00 -0.25 0.00 -0.01 0.00 0.00 57.00 56.76 1rja n GLN 48 Cb 0.19 0.00 0.24 0.00 1.02 0.00 0.00 30.24 31.69 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 -3.00 -4.36 -2.88 -1.58 0.00 -1.25 -4.79 120.51 102.65 1rja n ALA 49 Ca 0.00 -1.27 -0.33 0.00 0.00 0.00 0.00 53.44 51.84 1rja n ALA 49 Cb 0.00 -0.11 -0.05 0.00 0.00 0.00 0.00 19.45 19.28 1rja n ALA 49 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1rja s VAL 50 N -1.92 5.31 -0.15 0.00 1.01 -1.26 -3.93 120.40 119.46 1rja s VAL 50 Ca 0.55 -0.20 -0.01 0.00 0.00 0.00 0.00 61.98 62.33 1rja s VAL 50 Cb -0.10 -3.47 0.04 0.00 0.00 0.00 0.00 36.38 32.86 1rja s VAL 50 CO 0.46 0.34 -0.02 -0.13 0.00 0.00 0.00 175.10 175.75 1rja s ARG 51 N -1.87 1.08 0.70 2.72 0.52 0.58 -4.95 118.95 117.72 1rja s ARG 51 Ca 0.26 -0.33 -0.07 0.00 -0.52 0.00 0.00 55.73 55.07 1rja s ARG 51 Cb -0.12 -1.75 0.05 0.00 0.52 0.00 0.00 34.95 33.65 1rja s ARG 51 CO 0.17 -0.43 1.02 -1.01 0.02 0.00 0.00 175.30 175.07 1rja s HIS 52 N 1.77 3.00 -0.23 -0.53 3.76 -1.26 -0.81 115.29 120.98 1rja s HIS 52 Ca 0.02 0.54 -0.12 0.00 -0.15 0.00 0.00 55.06 55.35 1rja s HIS 52 Cb -0.15 -3.15 0.08 0.00 1.11 0.00 0.00 32.58 30.47 1rja s HIS 52 CO -0.07 -1.34 0.54 0.71 -0.85 0.00 0.00 174.74 173.72 1rja s TYR 53 N -3.25 -0.87 -0.54 1.40 2.02 0.75 -4.87 117.35 111.99 1rja s TYR 53 Ca 0.59 1.73 -0.25 0.00 -0.37 0.00 0.00 57.07 58.77 1rja s TYR 53 Cb -0.11 0.46 0.04 0.00 -0.40 0.00 0.00 41.96 41.95 1rja s TYR 53 CO 0.46 -0.46 0.99 0.21 -1.57 0.00 0.00 175.55 175.18 1rja s LYS 54 N 1.76 3.41 -0.78 -0.62 2.20 -1.26 0.15 119.74 124.59 1rja s LYS 54 Ca -0.09 -0.07 -0.19 0.00 -0.36 0.00 0.00 55.97 55.26 1rja s LYS 54 Cb -0.08 -4.02 0.12 0.00 -1.51 0.00 0.00 37.83 32.35 1rja s LYS 54 CO -0.16 -1.47 0.95 0.42 -0.36 0.00 0.00 175.35 174.73 1rja s ILE 55 N 4.11 4.77 0.07 5.43 1.01 0.66 -3.94 121.20 133.29 1rja s ILE 55 Ca 0.34 -1.29 -0.25 0.00 0.00 0.00 0.00 60.65 59.45 1rja s ILE 55 Cb -0.11 -4.66 -0.06 0.00 0.01 0.00 0.00 42.46 37.64 1rja s ILE 55 CO 0.22 -1.35 0.77 0.86 0.00 0.00 0.00 174.94 175.44 1rja s TRP 56 N 2.69 3.77 0.66 3.97 -0.11 -1.13 -0.99 118.94 127.79 1rja s TRP 56 Ca 0.24 1.51 -0.08 0.00 1.22 0.00 0.00 56.10 58.99 1rja s TRP 56 Cb -0.12 -2.82 0.03 0.00 -1.50 0.00 0.00 33.47 29.06 1rja s TRP 56 CO -0.02 0.31 0.99 1.03 -4.62 0.00 0.00 176.95 174.64 1rja s ARG 57 N -0.22 2.61 -0.31 5.86 0.52 -1.26 -0.48 118.95 125.68 1rja s ARG 57 Ca 0.38 0.01 0.10 0.00 -0.52 0.00 0.00 55.73 55.70 1rja s ARG 57 Cb -0.21 -2.17 0.58 0.00 0.52 0.00 0.00 34.95 33.67 1rja s ARG 57 CO 0.24 -0.99 1.60 0.54 0.02 0.00 0.00 175.30 176.71 1rja n ARG 58 N -2.82 2.45 -1.97 3.54 1.74 0.75 -4.91 116.66 115.45 1rja n ARG 58 Ca 0.06 -3.07 -0.11 0.00 -0.77 0.00 0.00 57.85 53.96 1rja n ARG 58 Cb 0.59 -1.96 -0.02 0.00 -1.02 0.00 0.00 32.46 30.04 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 -0.85 -0.53 -1.71 7.54 0.00 -1.26 -4.57 120.51 119.13 1rja n ALA 59 Ca 0.37 0.12 -0.03 0.00 0.00 0.00 0.00 53.44 53.91 1rja n ALA 59 Cb 1.19 -1.29 -0.03 0.00 0.00 0.00 0.00 19.45 19.32 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 -0.53 -0.02 1.53 0.00 0.00 -1.26 -5.06 105.19 99.86 1rja n GLY 60 Ca -0.12 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.63 3.15 -0.02 0.00 -1.26 -5.09 105.19 101.34 1rja n GLY 61 Ca -0.12 -0.10 0.06 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.42 0.03 0.20 1.61 3.52 -0.47 -4.17 118.95 118.25 1rja s ARG 62 Ca 0.00 0.04 -0.12 0.00 -0.13 0.00 0.00 55.73 55.52 1rja s ARG 62 Cb -0.00 0.02 -0.07 0.00 -1.56 0.00 0.00 34.95 33.34 1rja s ARG 62 CO 0.02 -0.04 0.57 -0.51 -0.81 0.00 0.00 175.30 174.53 1rja s LEU 63 N 2.99 4.24 -0.29 -0.88 2.01 0.44 -0.17 118.68 127.01 1rja s LEU 63 Ca 0.13 1.03 0.03 0.00 0.01 0.00 0.00 54.13 55.33 1rja s LEU 63 Cb -0.04 -3.53 0.18 0.00 0.01 0.00 0.00 46.19 42.81 1rja s LEU 63 CO -0.15 -0.01 0.49 -1.38 1.01 0.00 0.00 176.35 176.32 1rja s HIS 64 N -1.67 -1.39 0.48 0.29 -3.43 0.37 0.15 115.29 110.08 1rja s HIS 64 Ca 0.44 0.73 0.30 0.00 -0.80 0.00 0.00 55.06 55.73 1rja s HIS 64 Cb -0.13 0.08 1.66 0.00 -1.43 0.00 0.00 32.58 32.77 1rja s HIS 64 CO 0.20 -1.01 2.15 -0.07 -2.00 0.00 0.00 174.74 174.01 1rja h LEU 65 N 8.09 0.00 -8.70 5.38 4.07 -1.68 -3.00 115.31 119.46 1rja h LEU 65 Ca -0.07 0.00 -0.35 0.00 0.08 0.00 0.00 57.88 57.55 1rja h LEU 65 Cb 1.15 0.00 -0.12 0.00 1.08 0.00 0.00 40.66 42.77 1rja h LEU 65 CO 0.22 0.07 -0.41 0.21 -1.08 0.00 0.00 178.44 177.44 1rja s ASN 66 N -6.02 1.05 -0.00 -0.43 3.04 -1.26 -4.55 114.94 106.77 1rja s ASN 66 Ca -0.03 -1.56 0.00 0.00 0.04 0.00 0.00 52.86 51.30 1rja s ASN 66 Cb 0.13 0.55 0.00 0.00 -1.54 0.00 0.00 41.25 40.40 1rja s ASN 66 CO 0.55 -1.09 0.57 -1.84 -3.04 0.00 0.00 177.10 172.25 1rja n GLU 67 N -0.52 1.00 -0.11 0.43 0.28 -1.26 -3.11 120.64 117.35 1rja n GLU 67 Ca 0.04 -0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.04 1rja n GLU 67 Cb 0.63 -1.43 0.00 0.00 1.43 0.00 0.00 31.44 32.06 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 0.07 1.21 -3.13 -1.84 0.00 -1.26 -4.95 120.51 110.61 1rja n ALA 68 Ca 0.00 -0.42 -0.19 0.00 0.00 0.00 0.00 53.44 52.83 1rja n ALA 68 Cb 0.28 -0.07 -0.03 0.00 0.00 0.00 0.00 19.45 19.63 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 0.43 -3.00 0.00 0.24 -1.18 -5.08 118.33 109.74 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 -0.43 -0.05 0.00 -1.47 0.00 0.00 33.84 32.42 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 7.17 -0.23 -1.34 0.01 -1.25 -3.89 113.70 111.52 1rja s SER 70 Ca 0.41 1.39 -0.10 0.00 1.31 0.00 0.00 55.95 58.97 1rja s SER 70 Cb 0.34 -2.46 0.09 0.00 0.21 0.00 0.00 66.02 64.21 1rja s SER 70 CO -0.09 -0.01 0.51 -0.36 0.41 0.00 0.00 173.24 173.71 1rja s PHE 71 N 0.12 -0.93 0.12 2.43 0.08 0.39 -4.93 117.98 115.26 1rja s PHE 71 Ca 0.38 1.76 0.07 0.00 0.12 0.00 0.00 56.93 59.27 1rja s PHE 71 Cb -0.20 0.47 0.42 0.00 -0.57 0.00 0.00 43.02 43.14 1rja s PHE 71 CO 0.22 -0.50 0.48 1.47 -0.10 0.00 0.00 175.22 176.79 1rja n LEU 72 N 4.99 0.10 -3.92 -0.37 -0.00 -1.26 0.17 117.00 116.71 1rja n LEU 72 Ca -0.14 0.50 -0.09 0.00 -0.00 0.00 0.00 56.01 56.27 1rja n LEU 72 Cb 0.52 -0.24 -0.06 0.00 -0.00 0.00 0.00 43.42 43.63 1rja n LEU 72 CO 0.00 -0.55 0.02 -0.55 -0.00 0.00 0.00 177.39 176.32 1rja s SER 73 N -4.81 -0.01 0.16 1.45 0.15 -1.26 -1.37 113.70 108.01 1rja s SER 73 Ca -0.03 -0.79 -0.21 0.00 0.70 0.00 0.00 55.95 55.63 1rja s SER 73 Cb 0.10 0.45 0.05 0.00 -1.71 0.00 0.00 66.02 64.92 1rja s SER 73 CO 0.24 -0.91 1.64 -0.07 1.20 0.00 0.00 173.24 175.34 1rja h LEU 74 N 2.50 -0.66 -0.53 3.45 -0.00 -1.94 0.72 115.31 118.85 1rja h LEU 74 Ca -0.31 0.14 0.08 0.00 -0.00 0.00 0.00 57.88 57.78 1rja h LEU 74 Cb 1.23 0.33 -0.10 0.00 -0.00 0.00 0.00 40.66 42.13 1rja h LEU 74 CO 0.47 -0.24 -0.45 -0.65 -0.00 0.00 0.00 178.44 177.57 1rja h PRO 75 N -0.18 -0.25 -0.35 1.13 0.11 -1.96 1.53 132.00 132.03 1rja h PRO 75 Ca 0.16 0.02 -0.13 0.00 0.11 0.00 0.00 66.00 66.15 1rja h PRO 75 Cb 0.41 0.06 -0.01 0.00 0.11 0.00 0.00 31.00 31.57 1rja h PRO 75 CO -0.40 -0.17 -0.32 0.93 -0.21 0.00 0.00 178.00 177.84 1rja h GLU 76 N -0.26 0.78 -0.19 1.05 4.39 -1.83 -1.06 114.58 117.46 1rja h GLU 76 Ca 0.16 -0.36 0.01 0.00 0.34 0.00 0.00 59.36 59.51 1rja h GLU 76 Cb 0.57 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.20 1rja h GLU 76 CO -0.66 0.98 0.11 1.25 -1.16 0.00 0.00 179.01 179.53 1rja h LEU 77 N 0.65 0.17 -1.03 1.33 7.12 0.23 -2.04 115.31 121.74 1rja h LEU 77 Ca 0.07 0.00 -0.09 0.00 0.13 0.00 0.00 57.88 58.00 1rja h LEU 77 Cb 0.85 -0.03 -0.01 0.00 -0.53 0.00 0.00 40.66 40.94 1rja h LEU 77 CO 0.07 0.13 -0.25 0.58 -0.13 0.00 0.00 178.44 178.84 1rja h VAL 78 N 0.22 1.26 -0.36 1.05 2.07 0.22 -2.60 116.25 118.11 1rja h VAL 78 Ca 0.07 -1.22 0.07 0.00 0.82 0.00 0.00 66.70 66.44 1rja h VAL 78 Cb -0.00 1.38 -0.06 0.00 -1.52 0.00 0.00 31.29 31.09 1rja h VAL 78 CO -0.04 0.38 -0.03 -1.13 0.02 0.00 0.00 177.57 176.77 1rja h ASN 79 N 0.34 -0.22 -0.03 0.57 -1.24 -0.50 0.15 115.58 114.66 1rja h ASN 79 Ca 0.05 0.09 -0.06 0.00 0.71 0.00 0.00 56.30 57.10 1rja h ASN 79 Cb 0.63 0.17 -0.01 0.00 0.73 0.00 0.00 38.32 39.85 1rja h ASN 79 CO 0.05 -0.07 -0.14 0.22 -1.29 0.00 0.00 177.43 176.20 1rja h TYR 80 N 0.06 0.35 -0.11 0.67 5.03 -1.25 -1.91 116.97 119.81 1rja h TYR 80 Ca 0.17 -0.05 -0.06 0.00 2.58 0.00 0.00 58.73 61.38 1rja h TYR 80 Cb 0.25 -0.10 -0.01 0.00 1.55 0.00 0.00 36.73 38.43 1rja h TYR 80 CO -0.28 0.46 -0.20 0.45 -1.32 0.00 0.00 178.16 177.27 1rja h HIS 81 N 0.31 0.20 -0.01 -3.82 3.86 -0.50 0.20 115.15 115.39 1rja h HIS 81 Ca 0.06 -0.03 -0.13 0.00 -1.16 0.00 0.00 60.37 59.11 1rja h HIS 81 Cb 0.43 -0.05 -0.02 0.00 1.06 0.00 0.00 27.41 28.83 1rja h HIS 81 CO 0.01 0.39 -0.61 -0.09 0.86 0.00 0.00 177.93 178.49 1rja h ARG 82 N 0.18 0.04 0.05 2.45 2.43 0.00 -3.03 114.38 116.49 1rja h ARG 82 Ca 0.03 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1rja h ARG 82 Cb 0.47 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.02 1rja h ARG 82 CO 0.03 0.64 -0.02 0.00 -1.51 0.00 0.00 179.97 179.11 1rja h ALA 83 N 1.35 -0.15 -2.83 2.80 0.00 -1.18 -3.40 119.26 115.85 1rja h ALA 83 Ca -0.01 -0.01 -0.61 0.00 0.00 0.00 0.00 54.91 54.28 1rja h ALA 83 Cb 1.09 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.87 1rja h ALA 83 CO 0.08 -0.15 -0.43 -0.65 0.00 0.00 0.00 179.25 178.11 1rja s GLN 84 N -1.57 3.51 -0.16 0.00 -1.52 0.01 -4.94 119.66 114.99 1rja s GLN 84 Ca -0.01 -0.29 0.12 0.00 -1.95 0.00 0.00 55.36 53.23 1rja s GLN 84 Cb 0.00 -2.97 0.62 0.00 -0.22 0.00 0.00 33.01 30.44 1rja s GLN 84 CO 0.03 0.56 1.47 -1.13 -0.25 0.00 0.00 175.29 175.97 1rja n SER 85 N 0.28 4.46 -4.69 5.90 3.41 -1.26 -4.16 113.62 117.56 1rja n SER 85 Ca -0.05 -2.61 -0.59 0.00 -0.26 0.00 0.00 58.87 55.37 1rja n SER 85 Cb 0.51 -0.60 -0.08 0.00 -0.26 0.00 0.00 64.21 63.78 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 0.61 1.88 -2.32 1.04 0.00 -1.26 0.13 117.00 117.08 1rja n LEU 86 Ca 0.21 1.11 -0.06 0.00 0.00 0.00 0.00 56.01 57.28 1rja n LEU 86 Cb 0.91 -1.08 -0.01 0.00 0.00 0.00 0.00 43.42 43.24 1rja n LEU 86 CO 0.24 -0.71 -0.07 -0.24 0.00 0.00 0.00 177.39 176.61 1rja n SER 87 N 4.40 -2.24 -3.49 1.96 2.88 -1.26 -4.87 113.62 111.00 1rja n SER 87 Ca 0.26 0.33 -0.18 0.00 -1.33 0.00 0.00 58.87 57.95 1rja n SER 87 Cb 0.10 -2.02 -0.13 0.00 -0.75 0.00 0.00 64.21 61.41 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 -2.19 -0.27 0.02 0.66 5.04 0.12 -4.90 115.29 113.78 1rja s HIS 88 Ca 0.00 0.17 -0.04 0.00 -1.54 0.00 0.00 55.06 53.65 1rja s HIS 88 Cb 0.00 -0.38 -0.01 0.00 0.04 0.00 0.00 32.58 32.23 1rja s HIS 88 CO 0.00 -0.62 0.22 0.41 -2.34 0.00 0.00 174.74 172.41 1rja n GLY 89 N 5.32 -0.38 3.23 1.59 0.00 -1.26 -4.54 105.19 109.16 1rja n GLY 89 Ca -0.05 0.17 -0.13 0.00 0.00 0.00 0.00 46.02 46.01 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 -8.37 1.59 -0.13 0.99 2.96 -1.26 -4.91 118.68 109.55 1rja s LEU 90 Ca -0.02 -1.32 -0.29 0.00 -0.22 0.00 0.00 54.13 52.28 1rja s LEU 90 Cb 0.02 0.18 -0.02 0.00 0.50 0.00 0.00 46.19 46.87 1rja s LEU 90 CO 0.09 -0.74 1.22 -0.13 -1.32 0.00 0.00 176.35 175.47 1rja s ARG 91 N -4.06 4.28 -0.81 1.98 0.52 -1.26 -4.83 118.95 114.77 1rja s ARG 91 Ca 0.33 1.64 -0.22 0.00 -0.52 0.00 0.00 55.73 56.96 1rja s ARG 91 Cb 0.07 -3.68 -0.19 0.00 0.52 0.00 0.00 34.95 31.67 1rja s ARG 91 CO 0.09 -0.60 2.39 1.28 0.02 0.00 0.00 175.30 178.48 1rja n LEU 92 N 6.06 0.85 0.00 2.53 4.32 -1.15 -4.49 117.00 125.13 1rja n LEU 92 Ca 0.13 -0.81 0.00 0.00 -0.02 0.00 0.00 56.01 55.30 1rja n LEU 92 Cb 0.45 -1.25 0.00 0.00 -1.62 0.00 0.00 43.42 41.00 1rja n LEU 92 CO 0.55 -1.85 0.00 0.00 -1.22 0.00 0.00 177.39 174.88 1rja n ALA 93 N 13.59 0.00 -2.47 -1.18 0.00 -1.08 -4.30 120.51 125.07 1rja n ALA 93 Ca 0.53 -0.01 -0.23 0.00 0.00 0.00 0.00 53.44 53.73 1rja n ALA 93 Cb 0.32 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.72 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 -4.05 3.64 0.63 0.00 0.00 -1.26 -4.96 121.76 115.76 1rja s ALA 94 Ca 0.00 -1.83 -0.14 0.00 0.00 0.00 0.00 51.96 49.99 1rja s ALA 94 Cb 0.00 -0.81 -0.02 0.00 0.00 0.00 0.00 23.12 22.29 1rja s ALA 94 CO 0.00 -0.03 1.06 -1.25 0.00 0.00 0.00 175.76 175.54 1rja s PRO 95 N -3.92 3.17 0.05 0.00 0.04 -1.26 -1.75 135.00 131.33 1rja s PRO 95 Ca 0.40 1.11 -0.31 0.00 0.04 0.00 0.00 61.00 62.24 1rja s PRO 95 Cb -0.02 -2.02 -0.07 0.00 0.04 0.00 0.00 34.50 32.43 1rja s PRO 95 CO 0.24 -0.92 1.49 0.00 0.04 0.00 0.00 177.00 177.85 1rja s ARG 97 N 2.23 4.35 -0.07 0.00 3.00 -1.26 -4.99 118.95 122.21 1rja s ARG 97 Ca 0.68 0.63 0.02 0.00 0.00 0.00 0.00 55.73 57.06 1rja s ARG 97 Cb -0.36 -3.41 0.01 0.00 0.00 0.00 0.00 34.95 31.20 1rja s ARG 97 CO 0.29 0.20 -0.13 0.21 0.00 0.00 0.00 175.30 175.86 1rja s LYS 98 N 0.43 1.87 -0.31 3.54 2.20 -1.26 -4.61 119.74 121.60 1rja s LYS 98 Ca 0.30 -0.46 0.15 0.00 -0.36 0.00 0.00 55.97 55.60 1rja s LYS 98 Cb -0.17 -1.54 0.43 0.00 -1.51 0.00 0.00 37.83 35.04 1rja s LYS 98 CO 0.14 0.03 1.42 1.58 -0.36 0.00 0.00 175.35 178.16 1rja n HIS 99 N 3.85 -1.16 -1.80 4.03 -0.00 -1.26 -5.13 115.22 113.75 1rja n HIS 99 Ca -0.22 -1.79 0.00 0.00 0.46 0.00 0.00 57.72 56.18 1rja n HIS 99 Cb 0.52 1.07 0.00 0.00 -0.12 0.00 0.00 29.99 31.46 1rja n HIS 99 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89