#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 0.04 0.00 4.33 2.12 -1.26 -4.96 118.70 118.98 1rja s GLU 2 Ca 0.00 0.07 -0.19 0.00 0.36 0.00 0.00 54.97 55.20 1rja s GLU 2 Cb 0.00 0.04 -0.27 0.00 0.26 0.00 0.00 34.13 34.15 1rja s GLU 2 CO 0.00 -0.05 1.04 -1.00 -0.54 0.00 0.00 175.26 174.70 1rja h PRO 3 N 7.77 0.43 -2.20 4.30 0.13 -1.86 0.32 132.00 140.89 1rja h PRO 3 Ca -0.10 -0.56 0.00 0.00 -0.87 0.00 0.00 66.00 64.46 1rja h PRO 3 Cb 1.18 0.18 0.00 0.00 0.13 0.00 0.00 31.00 32.49 1rja h PRO 3 CO -0.21 1.22 0.00 1.87 -0.23 0.00 0.00 178.00 180.65 1rja n TRP 4 N -4.08 0.00 -1.79 1.56 -0.00 -1.26 -3.52 117.44 108.35 1rja n TRP 4 Ca -0.12 0.00 -0.42 0.00 -0.00 0.00 0.00 57.50 56.96 1rja n TRP 4 Cb 0.80 -1.10 -0.03 0.00 -0.00 0.00 0.00 31.31 30.98 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 -0.27 1.51 -0.36 5.87 -0.12 -1.26 -2.96 117.98 120.39 1rja s PHE 5 Ca 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 56.93 56.71 1rja s PHE 5 Cb 0.00 -4.12 0.14 0.00 -0.63 0.00 0.00 43.02 38.41 1rja s PHE 5 CO 0.00 -4.87 0.21 -0.06 -0.05 0.00 0.00 175.22 170.45 1rja s PHE 6 N 4.58 0.83 -0.29 3.49 0.08 0.56 -4.91 117.98 122.31 1rja s PHE 6 Ca 0.84 -1.69 0.02 0.00 0.12 0.00 0.00 56.93 56.22 1rja s PHE 6 Cb -0.39 -1.00 0.26 0.00 -0.57 0.00 0.00 43.02 41.33 1rja s PHE 6 CO 0.37 -0.83 1.26 0.41 -0.10 0.00 0.00 175.22 176.33 1rja n GLY 7 N 4.00 2.73 1.42 4.36 0.00 -1.26 -3.57 105.19 112.87 1rja n GLY 7 Ca 0.12 -0.39 0.04 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.72 1.61 1.02 0.00 -4.36 -1.24 -5.12 121.20 112.39 1rja s ILE 9 Ca 0.34 -0.66 -0.12 0.00 -0.26 0.00 0.00 60.65 59.95 1rja s ILE 9 Cb 0.38 -1.50 0.20 0.00 1.25 0.00 0.00 42.46 42.79 1rja s ILE 9 CO -0.15 0.47 1.09 -0.44 0.24 0.00 0.00 174.94 176.14 1rja s SER 10 N 1.46 2.38 0.16 4.36 0.01 -1.26 -4.77 113.70 116.05 1rja s SER 10 Ca 0.05 1.22 0.13 0.00 1.31 0.00 0.00 55.95 58.66 1rja s SER 10 Cb -0.13 -1.90 0.67 0.00 0.21 0.00 0.00 66.02 64.87 1rja s SER 10 CO -0.11 -3.29 1.41 -1.14 0.41 0.00 0.00 173.24 170.52 1rja n ARG 11 N -4.28 0.08 -0.05 12.44 0.63 -1.26 -2.15 116.66 122.08 1rja n ARG 11 Ca 0.05 0.52 -0.19 0.00 -0.92 0.00 0.00 57.85 57.31 1rja n ARG 11 Cb 0.57 -1.74 -0.13 0.00 0.45 0.00 0.00 32.46 31.61 1rja n ARG 11 CO 0.00 0.00 0.00 0.77 -2.51 0.00 0.00 177.63 175.89 1rja h SER 12 N 0.00 0.16 -0.59 6.15 0.02 -1.99 -2.99 113.55 114.31 1rja h SER 12 Ca 0.00 -0.80 -0.02 0.00 -0.84 0.00 0.00 61.79 60.13 1rja h SER 12 Cb 0.07 -0.05 -0.03 0.00 0.14 0.00 0.00 62.40 62.53 1rja h SER 12 CO 0.00 1.37 0.31 -0.33 -1.14 0.00 0.00 176.83 177.04 1rja h GLU 13 N -0.73 0.83 -0.22 3.45 4.39 -1.77 -1.99 114.58 118.54 1rja h GLU 13 Ca -0.21 -0.11 -0.02 0.00 0.34 0.00 0.00 59.36 59.36 1rja h GLU 13 Cb 1.39 -0.16 -0.01 0.00 -0.10 0.00 0.00 28.75 29.87 1rja h GLU 13 CO -0.03 0.65 0.05 0.00 -1.16 0.00 0.00 179.01 178.52 1rja h ALA 14 N 1.14 0.29 -0.98 3.43 0.00 -1.62 0.11 119.26 121.62 1rja h ALA 14 Ca 0.20 -0.16 0.09 0.00 0.00 0.00 0.00 54.91 55.04 1rja h ALA 14 Cb 0.07 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 17.71 1rja h ALA 14 CO -0.03 -0.06 0.62 0.28 0.00 0.00 0.00 179.25 180.06 1rja h VAL 15 N 0.17 1.01 0.00 0.00 2.07 -1.36 0.16 116.25 118.29 1rja h VAL 15 Ca 0.07 -0.36 0.00 0.00 0.82 0.00 0.00 66.70 67.22 1rja h VAL 15 Cb 0.28 -0.15 0.00 0.00 -1.52 0.00 0.00 31.29 29.90 1rja h VAL 15 CO 0.00 0.19 -0.22 0.54 0.02 0.00 0.00 177.57 178.11 1rja n ARG 16 N -4.57 0.26 -0.07 1.57 1.74 -0.76 -2.87 116.66 111.95 1rja n ARG 16 Ca 0.16 0.16 -0.07 0.00 -0.77 0.00 0.00 57.85 57.33 1rja n ARG 16 Cb 0.26 -1.75 -0.05 0.00 -1.02 0.00 0.00 32.46 29.89 1rja n ARG 16 CO 0.00 0.00 0.00 -0.09 -1.52 0.00 0.00 177.63 176.02 1rja h ARG 17 N 0.00 0.00 -0.72 5.56 2.43 0.14 -2.52 114.38 119.27 1rja h ARG 17 Ca 0.00 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.16 1rja h ARG 17 Cb 0.73 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 30.24 1rja h ARG 17 CO 0.00 0.39 0.43 -0.07 -1.51 0.00 0.00 179.97 179.21 1rja h LEU 18 N -1.00 0.87 -0.95 3.80 -0.00 -0.94 -2.21 115.31 114.89 1rja h LEU 18 Ca -0.04 -0.07 -0.11 0.00 -0.00 0.00 0.00 57.88 57.67 1rja h LEU 18 Cb 0.51 -0.22 -0.02 0.00 -0.00 0.00 0.00 40.66 40.94 1rja h LEU 18 CO -0.02 0.69 -0.50 1.56 -0.00 0.00 0.00 178.44 180.16 1rja h GLN 19 N 0.99 0.00 -6.12 1.13 1.08 -1.70 -3.42 115.11 107.08 1rja h GLN 19 Ca 0.26 0.00 -0.49 0.00 -1.45 0.00 0.00 58.65 56.97 1rja h GLN 19 Cb -0.02 0.00 0.25 0.00 -0.05 0.00 0.00 27.48 27.67 1rja h GLN 19 CO -0.05 0.50 -2.40 0.00 -0.95 0.00 0.00 178.83 175.93 1rja n ALA 20 N -2.41 -5.52 0.13 3.87 0.00 -0.83 -4.79 120.51 110.96 1rja n ALA 20 Ca -0.01 -1.33 0.02 0.00 0.00 0.00 0.00 53.44 52.11 1rja n ALA 20 Cb 0.53 -0.94 0.18 0.00 0.00 0.00 0.00 19.45 19.22 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 1.70 2.68 0.00 0.00 1.02 -1.26 -3.81 120.64 120.97 1rja n GLU 21 Ca -0.01 -1.42 0.12 0.00 -0.02 0.00 0.00 57.16 55.82 1rja n GLU 21 Cb 0.72 -1.82 0.14 0.00 -0.02 0.00 0.00 31.44 30.46 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 0.24 -0.53 2.89 0.62 0.00 -1.26 -4.86 105.19 102.29 1rja n GLY 22 Ca 0.14 -0.51 -0.21 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.64 1.19 -0.49 1.61 0.01 -1.25 -4.17 114.94 109.19 1rja s ASN 23 Ca 0.18 -0.15 -0.03 0.00 -0.71 0.00 0.00 52.86 52.15 1rja s ASN 23 Cb 0.18 -0.51 0.17 0.00 0.41 0.00 0.00 41.25 41.50 1rja s ASN 23 CO 0.62 -0.07 2.44 0.00 -1.51 0.00 0.00 177.10 178.58 1rja n ALA 24 N 4.22 6.15 -0.25 0.60 0.00 -1.26 -4.91 120.51 125.07 1rja n ALA 24 Ca -0.22 -2.91 0.00 0.00 0.00 0.00 0.00 53.44 50.32 1rja n ALA 24 Cb 0.51 -1.92 0.00 0.00 0.00 0.00 0.00 19.45 18.04 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 0.41 -1.65 0.00 0.00 -2.24 -1.26 -4.94 114.28 104.60 1rja n THR 25 Ca 0.46 0.13 0.00 0.00 -2.27 0.00 0.00 64.05 62.37 1rja n THR 25 Cb 0.53 -1.47 0.00 0.00 -2.10 0.00 0.00 70.33 67.29 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 -0.27 2.02 3.65 3.38 0.00 -1.13 -4.83 105.19 108.00 1rja n GLY 26 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 1rja n GLY 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rja n ALA 27 N -0.52 0.58 -3.44 4.61 0.00 -1.25 -1.17 120.51 119.32 1rja n ALA 27 Ca 0.00 0.14 -0.14 0.00 0.00 0.00 0.00 53.44 53.45 1rja n ALA 27 Cb 0.00 -2.16 -0.09 0.00 0.00 0.00 0.00 19.45 17.20 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 -1.35 -0.58 0.03 0.00 -0.71 -1.16 -2.84 117.98 111.37 1rja s PHE 28 Ca 0.68 1.40 0.03 0.00 -1.04 0.00 0.00 56.93 58.00 1rja s PHE 28 Cb -0.48 0.21 -0.02 0.00 -1.21 0.00 0.00 43.02 41.52 1rja s PHE 28 CO 0.53 -0.30 -0.09 -0.48 -1.34 0.00 0.00 175.22 173.54 1rja s LEU 29 N 0.18 2.17 -0.39 -1.99 0.05 -0.95 -3.77 118.68 113.98 1rja s LEU 29 Ca -0.01 -0.41 -0.08 0.00 0.05 0.00 0.00 54.13 53.68 1rja s LEU 29 Cb -0.04 -0.30 0.07 0.00 -2.05 0.00 0.00 46.19 43.87 1rja s LEU 29 CO 0.01 -0.08 0.20 -0.63 -0.55 0.00 0.00 176.35 175.30 1rja s ILE 30 N -0.93 3.98 0.00 1.48 -1.09 -1.16 -2.32 121.20 121.17 1rja s ILE 30 Ca -0.04 -1.35 0.00 0.00 -2.23 0.00 0.00 60.65 57.03 1rja s ILE 30 Cb -0.07 -3.39 0.00 0.00 -1.58 0.00 0.00 42.46 37.41 1rja s ILE 30 CO 0.00 -0.40 0.00 -2.11 -1.23 0.00 0.00 174.94 171.21 1rja n ARG 31 N 4.85 1.90 -3.61 2.79 1.85 -0.01 0.21 116.66 124.64 1rja n ARG 31 Ca -0.10 0.00 -0.30 0.00 -1.00 0.00 0.00 57.85 56.45 1rja n ARG 31 Cb 0.43 0.00 -0.04 0.00 -1.05 0.00 0.00 32.46 31.80 1rja n ARG 31 CO 0.00 0.00 0.00 0.14 -0.01 0.00 0.00 177.63 177.76 1rja s VAL 32 N -0.06 5.14 -0.76 8.89 -7.23 -1.25 -1.56 120.40 123.58 1rja s VAL 32 Ca 0.00 -0.05 -0.26 0.00 -1.81 0.00 0.00 61.98 59.86 1rja s VAL 32 Cb 0.00 -3.67 0.01 0.00 0.56 0.00 0.00 36.38 33.27 1rja s VAL 32 CO 0.00 -0.08 1.59 -0.94 -0.31 0.00 0.00 175.10 175.36 1rja s SER 33 N -2.75 5.77 0.44 4.85 1.04 -1.12 -4.42 113.70 117.52 1rja s SER 33 Ca 0.41 -0.36 0.19 0.00 0.48 0.00 0.00 55.95 56.67 1rja s SER 33 Cb -0.12 -2.55 1.02 0.00 0.10 0.00 0.00 66.02 64.48 1rja s SER 33 CO 0.26 -2.10 1.93 -0.33 0.98 0.00 0.00 173.24 173.99 1rja h GLU 34 N 11.86 0.00 0.00 4.02 4.39 -1.95 -3.32 114.58 129.57 1rja h GLU 34 Ca -0.15 0.00 -0.32 0.00 0.34 0.00 0.00 59.36 59.23 1rja h GLU 34 Cb 1.08 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.68 1rja h GLU 34 CO 1.27 0.25 -2.05 1.63 -1.16 0.00 0.00 179.01 178.95 1rja n LYS 35 N -3.91 0.52 0.00 2.33 4.01 -1.26 -5.02 118.16 114.83 1rja n LYS 35 Ca -0.02 0.22 0.00 0.00 -0.51 0.00 0.00 58.31 58.01 1rja n LYS 35 Cb 0.33 -1.38 0.00 0.00 -0.51 0.00 0.00 35.03 33.47 1rja n LYS 35 CO 0.00 0.00 0.00 -2.30 -1.11 0.00 0.00 177.40 173.99 1rja n PRO 36 N -4.18 1.44 -3.80 1.97 -0.02 -1.25 -5.06 135.00 124.10 1rja n PRO 36 Ca -0.41 0.00 -0.13 0.00 -2.02 0.00 0.00 63.50 60.94 1rja n PRO 36 Cb 0.76 0.00 -0.14 0.00 -0.02 0.00 0.00 33.50 34.10 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 -2.03 -0.10 -0.93 2.55 0.15 -1.26 -4.93 113.70 107.15 1rja s SER 37 Ca 0.00 0.23 -0.21 0.00 0.70 0.00 0.00 55.95 56.67 1rja s SER 37 Cb 0.00 0.18 0.03 0.00 -1.71 0.00 0.00 66.02 64.52 1rja s SER 37 CO 0.00 -0.08 0.55 0.00 1.20 0.00 0.00 173.24 174.91 1rja n ALA 38 N 3.54 -2.41 -3.07 5.45 0.00 -1.26 -4.91 120.51 117.85 1rja n ALA 38 Ca -0.19 -0.43 -0.00 0.00 0.00 0.00 0.00 53.44 52.82 1rja n ALA 38 Cb 0.56 -1.69 0.00 0.00 0.00 0.00 0.00 19.45 18.32 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 -1.79 -0.15 -3.93 0.00 8.00 -1.26 -4.72 116.55 112.70 1rja n ASP 39 Ca -0.15 -1.13 -0.12 0.00 0.71 0.00 0.00 54.79 54.10 1rja n ASP 39 Cb 0.51 0.26 -0.13 0.00 -0.02 0.00 0.00 41.12 41.74 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 -7.14 0.20 -0.03 1.24 1.51 -1.06 -2.80 117.35 109.27 1rja s TYR 40 Ca 0.02 -0.22 0.06 0.00 -1.01 0.00 0.00 57.07 55.92 1rja s TYR 40 Cb -0.00 -0.13 -0.02 0.00 -0.11 0.00 0.00 41.96 41.69 1rja s TYR 40 CO 0.01 -0.07 -0.21 0.14 -1.11 0.00 0.00 175.55 174.31 1rja s VAL 41 N -0.60 2.44 -0.01 0.71 -7.23 -0.60 0.19 120.40 115.30 1rja s VAL 41 Ca -0.06 -0.96 0.05 0.00 -1.81 0.00 0.00 61.98 59.20 1rja s VAL 41 Cb -0.04 -1.89 -0.03 0.00 0.56 0.00 0.00 36.38 34.98 1rja s VAL 41 CO -0.00 0.58 -0.15 -0.22 -0.31 0.00 0.00 175.10 175.00 1rja s LEU 42 N -0.65 2.71 -0.07 1.32 2.96 0.82 -0.83 118.68 124.95 1rja s LEU 42 Ca 0.10 -0.27 0.03 0.00 -0.22 0.00 0.00 54.13 53.77 1rja s LEU 42 Cb -0.10 -1.56 0.01 0.00 0.50 0.00 0.00 46.19 45.03 1rja s LEU 42 CO -0.00 0.31 -0.15 -0.94 -1.32 0.00 0.00 176.35 174.25 1rja s SER 43 N -1.02 2.02 -0.04 3.68 1.04 -0.98 0.12 113.70 118.52 1rja s SER 43 Ca 0.13 -0.34 0.03 0.00 0.48 0.00 0.00 55.95 56.25 1rja s SER 43 Cb -0.11 -0.87 0.00 0.00 0.10 0.00 0.00 66.02 65.15 1rja s SER 43 CO 0.03 0.07 -0.13 0.54 0.98 0.00 0.00 173.24 174.73 1rja s VAL 44 N 0.51 1.09 -1.05 5.02 0.11 0.41 -2.25 120.40 124.24 1rja s VAL 44 Ca -0.13 -0.52 0.10 0.00 -2.93 0.00 0.00 61.98 58.50 1rja s VAL 44 Cb -0.15 -0.96 0.09 0.00 -1.53 0.00 0.00 36.38 33.83 1rja s VAL 44 CO 0.04 0.33 1.31 -1.14 -3.33 0.00 0.00 175.10 172.31 1rja n ARG 45 N 3.32 0.02 0.00 1.54 0.63 -1.13 -0.39 116.66 120.65 1rja n ARG 45 Ca -0.19 0.31 0.00 0.00 -0.92 0.00 0.00 57.85 57.05 1rja n ARG 45 Cb 0.53 -1.50 0.00 0.00 0.45 0.00 0.00 32.46 31.94 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 -1.48 0.00 -0.37 6.15 9.92 -1.26 -0.57 116.55 128.94 1rja n ASP 46 Ca 0.03 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.29 1rja n ASP 46 Cb 0.11 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.59 1rja n ASP 46 CO 0.00 0.00 0.00 1.07 0.13 0.00 0.00 177.20 178.40 1rja n THR 47 N 0.00 0.00 0.00 -3.53 5.66 -1.26 -2.84 114.28 112.30 1rja n THR 47 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 1rja n THR 47 Cb 0.00 0.34 0.00 0.00 -1.55 0.00 0.00 70.33 69.12 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 0.00 0.00 0.00 1.09 6.02 0.26 -4.98 117.38 119.77 1rja n GLN 48 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 1rja n GLN 48 Cb 0.58 0.00 0.00 0.00 1.02 0.00 0.00 30.24 31.84 1rja n GLN 48 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1rja n ALA 49 N 0.00 0.00 -3.45 -1.58 0.00 -1.25 -4.62 120.51 109.62 1rja n ALA 49 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 53.11 1rja n ALA 49 Cb 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.30 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 -0.86 2.69 -0.12 0.00 1.01 -1.26 -4.25 120.40 117.60 1rja s VAL 50 Ca 0.00 -0.76 0.01 0.00 0.00 0.00 0.00 61.98 61.23 1rja s VAL 50 Cb 0.00 -2.14 -0.01 0.00 0.00 0.00 0.00 36.38 34.23 1rja s VAL 50 CO 0.00 0.51 -0.17 -0.13 0.00 0.00 0.00 175.10 175.31 1rja s ARG 51 N 0.82 3.27 0.36 2.72 0.52 0.48 -4.95 118.95 122.17 1rja s ARG 51 Ca -0.05 -0.75 0.08 0.00 -0.52 0.00 0.00 55.73 54.48 1rja s ARG 51 Cb -0.15 -2.51 -0.04 0.00 0.52 0.00 0.00 34.95 32.76 1rja s ARG 51 CO -0.00 0.20 0.20 -1.01 0.02 0.00 0.00 175.30 174.71 1rja s HIS 52 N 0.35 2.71 -0.12 -0.53 3.76 -1.26 0.16 115.29 120.35 1rja s HIS 52 Ca -0.14 -0.43 -0.21 0.00 -0.15 0.00 0.00 55.06 54.14 1rja s HIS 52 Cb -0.17 -1.80 0.05 0.00 1.11 0.00 0.00 32.58 31.78 1rja s HIS 52 CO 0.07 0.22 0.52 0.71 -0.85 0.00 0.00 174.74 175.42 1rja s TYR 53 N -2.45 -0.52 -0.14 1.40 2.02 0.32 -4.93 117.35 113.06 1rja s TYR 53 Ca 0.40 1.10 -0.18 0.00 -0.37 0.00 0.00 57.07 58.03 1rja s TYR 53 Cb -0.02 0.23 -0.04 0.00 -0.40 0.00 0.00 41.96 41.73 1rja s TYR 53 CO 0.24 -0.39 0.45 0.21 -1.57 0.00 0.00 175.55 174.49 1rja s LYS 54 N -0.45 4.30 -0.46 -0.62 2.20 -1.26 -0.13 119.74 123.32 1rja s LYS 54 Ca -0.06 0.39 -0.12 0.00 -0.36 0.00 0.00 55.97 55.82 1rja s LYS 54 Cb -0.03 -3.46 0.09 0.00 -1.51 0.00 0.00 37.83 32.93 1rja s LYS 54 CO 0.04 0.12 0.35 0.42 -0.36 0.00 0.00 175.35 175.92 1rja s ILE 55 N 0.77 4.66 -0.10 5.43 1.01 0.49 -4.10 121.20 129.36 1rja s ILE 55 Ca 0.24 -1.40 -0.21 0.00 0.00 0.00 0.00 60.65 59.28 1rja s ILE 55 Cb -0.15 -3.90 -0.04 0.00 0.01 0.00 0.00 42.46 38.39 1rja s ILE 55 CO 0.09 -0.64 0.62 0.86 0.00 0.00 0.00 174.94 175.87 1rja s TRP 56 N 1.50 3.53 0.33 3.97 -0.11 -0.44 -2.58 118.94 125.15 1rja s TRP 56 Ca 0.04 1.10 -0.06 0.00 1.22 0.00 0.00 56.10 58.40 1rja s TRP 56 Cb -0.25 -2.72 -0.05 0.00 -1.50 0.00 0.00 33.47 28.94 1rja s TRP 56 CO 0.03 0.09 0.62 0.50 -4.62 0.00 0.00 176.95 173.57 1rja s ARG 57 N 0.86 3.66 -0.26 5.86 3.52 -1.26 -0.29 118.95 131.04 1rja s ARG 57 Ca 0.33 0.12 0.02 0.00 -0.13 0.00 0.00 55.73 56.07 1rja s ARG 57 Cb -0.17 -2.57 0.37 0.00 -1.56 0.00 0.00 34.95 31.02 1rja s ARG 57 CO 0.15 0.12 1.56 0.54 -0.81 0.00 0.00 175.30 176.86 1rja n ARG 58 N -1.14 1.73 -3.56 5.12 1.74 0.29 -4.92 116.66 115.92 1rja n ARG 58 Ca -0.01 -1.71 -0.34 0.00 -0.77 0.00 0.00 57.85 55.02 1rja n ARG 58 Cb 0.54 -1.67 0.03 0.00 -1.02 0.00 0.00 32.46 30.34 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 -0.38 -2.45 0.00 7.54 0.00 -1.26 -4.52 120.51 119.44 1rja n ALA 59 Ca 0.34 0.21 0.00 0.00 0.00 0.00 0.00 53.44 53.98 1rja n ALA 59 Cb 1.11 -1.89 0.00 0.00 0.00 0.00 0.00 19.45 18.67 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 -0.57 2.62 0.00 0.00 0.00 -1.26 -5.01 105.19 100.97 1rja n GLY 60 Ca -0.14 -0.29 0.00 0.00 0.00 0.00 0.00 46.02 45.58 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 -1.15 3.23 -0.02 0.00 -1.26 -5.16 105.19 100.83 1rja n GLY 61 Ca 0.00 0.31 0.04 0.00 0.00 0.00 0.00 46.02 46.37 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 -0.04 1.61 3.52 0.07 -4.30 118.95 120.06 1rja s ARG 62 Ca 0.00 0.52 -0.04 0.00 -0.13 0.00 0.00 55.73 56.08 1rja s ARG 62 Cb 0.00 0.30 -0.04 0.00 -1.56 0.00 0.00 34.95 33.65 1rja s ARG 62 CO 0.00 -0.21 0.16 -0.51 -0.81 0.00 0.00 175.30 173.93 1rja s LEU 63 N 2.75 4.32 -0.22 -0.88 2.01 0.14 0.11 118.68 126.90 1rja s LEU 63 Ca 0.01 0.36 -0.06 0.00 0.01 0.00 0.00 54.13 54.45 1rja s LEU 63 Cb -0.09 -2.42 0.11 0.00 0.01 0.00 0.00 46.19 43.80 1rja s LEU 63 CO -0.14 0.31 0.44 -1.38 1.01 0.00 0.00 176.35 176.59 1rja s HIS 64 N -1.22 -0.90 -0.75 0.29 -3.43 0.60 0.29 115.29 110.17 1rja s HIS 64 Ca 0.23 1.49 0.21 0.00 -0.80 0.00 0.00 55.06 56.19 1rja s HIS 64 Cb -0.12 0.32 0.86 0.00 -1.43 0.00 0.00 32.58 32.20 1rja s HIS 64 CO 0.14 -0.57 1.65 1.28 -2.00 0.00 0.00 174.74 175.24 1rja n LEU 65 N 5.39 0.38 -3.92 5.38 4.32 -1.12 -1.33 117.00 126.11 1rja n LEU 65 Ca -0.08 0.58 -0.11 0.00 -0.02 0.00 0.00 56.01 56.38 1rja n LEU 65 Cb 0.50 -0.51 -0.00 0.00 -1.62 0.00 0.00 43.42 41.78 1rja n LEU 65 CO 0.01 -0.35 0.38 0.20 -1.22 0.00 0.00 177.39 176.40 1rja s ASN 66 N -3.71 0.38 0.00 -1.43 -0.87 -1.26 -4.67 114.94 103.39 1rja s ASN 66 Ca 0.07 -1.28 0.06 0.00 -1.57 0.00 0.00 52.86 50.13 1rja s ASN 66 Cb 0.11 0.78 0.26 0.00 -0.02 0.00 0.00 41.25 42.38 1rja s ASN 66 CO 0.38 -1.54 1.18 -0.62 -2.57 0.00 0.00 177.10 173.93 1rja n GLU 67 N -0.55 1.18 -0.07 -0.60 1.02 -1.26 -3.11 120.64 117.26 1rja n GLU 67 Ca -0.05 -0.28 0.01 0.00 -0.02 0.00 0.00 57.16 56.82 1rja n GLU 67 Cb 0.60 -1.11 0.01 0.00 -0.02 0.00 0.00 31.44 30.92 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 -0.32 1.46 -3.27 0.62 0.00 -1.26 -4.94 120.51 112.80 1rja n ALA 68 Ca 0.05 -0.82 -0.21 0.00 0.00 0.00 0.00 53.44 52.46 1rja n ALA 68 Cb 0.08 -0.09 -0.08 0.00 0.00 0.00 0.00 19.45 19.36 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 -0.43 -0.06 0.02 0.00 -7.23 -1.18 -5.01 120.40 106.50 1rja s VAL 69 Ca 0.02 -1.95 0.08 0.00 -1.81 0.00 0.00 61.98 58.31 1rja s VAL 69 Cb 0.02 -0.89 -0.03 0.00 0.56 0.00 0.00 36.38 36.04 1rja s VAL 69 CO 0.00 -0.86 -0.22 -0.44 -0.31 0.00 0.00 175.10 173.27 1rja s SER 70 N 0.55 3.49 -0.10 4.85 0.01 -1.26 -2.78 113.70 118.46 1rja s SER 70 Ca 0.28 -0.46 -0.06 0.00 1.31 0.00 0.00 55.95 57.02 1rja s SER 70 Cb -0.03 -0.49 0.04 0.00 0.21 0.00 0.00 66.02 65.76 1rja s SER 70 CO -0.12 0.28 0.24 -0.36 0.41 0.00 0.00 173.24 173.69 1rja s PHE 71 N -0.81 -0.32 0.22 2.43 0.08 0.14 -4.95 117.98 114.78 1rja s PHE 71 Ca 0.12 0.76 0.05 0.00 0.12 0.00 0.00 56.93 57.98 1rja s PHE 71 Cb -0.10 0.06 0.63 0.00 -0.57 0.00 0.00 43.02 43.03 1rja s PHE 71 CO 0.03 -0.21 1.07 1.47 -0.10 0.00 0.00 175.22 177.47 1rja n LEU 72 N 3.99 0.00 -4.40 -0.37 -0.00 -1.26 0.25 117.00 115.21 1rja n LEU 72 Ca -0.23 1.15 -0.22 0.00 -0.00 0.00 0.00 56.01 56.71 1rja n LEU 72 Cb 0.54 -0.46 -0.08 0.00 -0.00 0.00 0.00 43.42 43.42 1rja n LEU 72 CO 0.15 -1.20 -0.17 -0.55 -0.00 0.00 0.00 177.39 175.62 1rja s SER 73 N -4.92 2.12 -0.02 1.45 0.15 -1.26 -0.75 113.70 110.47 1rja s SER 73 Ca -0.08 -1.66 -0.18 0.00 0.70 0.00 0.00 55.95 54.73 1rja s SER 73 Cb 0.21 0.48 -0.10 0.00 -1.71 0.00 0.00 66.02 64.90 1rja s SER 73 CO 0.53 -0.95 0.78 0.25 1.20 0.00 0.00 173.24 175.05 1rja h LEU 74 N 2.01 -0.54 -1.24 3.45 7.12 -1.92 -1.39 115.31 122.80 1rja h LEU 74 Ca -0.32 0.02 0.36 0.00 0.13 0.00 0.00 57.88 58.07 1rja h LEU 74 Cb 1.26 0.14 -0.13 0.00 -0.53 0.00 0.00 40.66 41.39 1rja h LEU 74 CO 0.50 -0.17 0.70 1.55 -0.13 0.00 0.00 178.44 180.90 1rja h PRO 75 N -1.09 0.21 0.14 5.25 0.13 -1.98 0.41 132.00 135.07 1rja h PRO 75 Ca -0.07 -0.01 -0.30 0.00 -0.87 0.00 0.00 66.00 64.75 1rja h PRO 75 Cb 0.49 -0.05 0.03 0.00 0.13 0.00 0.00 31.00 31.60 1rja h PRO 75 CO 0.11 0.14 -1.25 0.93 -0.23 0.00 0.00 178.00 177.70 1rja h GLU 76 N 0.22 0.61 -0.84 0.86 4.39 -1.94 -3.08 114.58 114.79 1rja h GLU 76 Ca 0.75 -0.84 0.10 0.00 0.34 0.00 0.00 59.36 59.71 1rja h GLU 76 Cb 2.04 0.28 -0.07 0.00 -0.10 0.00 0.00 28.75 30.90 1rja h GLU 76 CO -0.48 1.38 0.49 1.25 -1.16 0.00 0.00 179.01 180.49 1rja h LEU 77 N 0.23 0.70 -0.01 1.33 7.12 0.94 -2.39 115.31 123.23 1rja h LEU 77 Ca -0.20 0.05 -0.00 0.00 0.13 0.00 0.00 57.88 57.86 1rja h LEU 77 Cb 1.93 -0.09 -0.00 0.00 -0.53 0.00 0.00 40.66 41.97 1rja h LEU 77 CO 0.24 0.40 0.00 0.58 -0.13 0.00 0.00 178.44 179.53 1rja h VAL 78 N 0.82 1.21 -0.86 1.05 2.07 -1.27 -2.96 116.25 116.31 1rja h VAL 78 Ca 0.41 -0.63 0.25 0.00 0.82 0.00 0.00 66.70 67.55 1rja h VAL 78 Cb 0.37 1.61 -0.16 0.00 -1.52 0.00 0.00 31.29 31.60 1rja h VAL 78 CO -0.25 0.16 0.08 -3.20 0.02 0.00 0.00 177.57 174.39 1rja n ASN 79 N -4.95 -0.04 -0.01 0.57 5.15 -0.91 0.25 115.26 115.32 1rja n ASN 79 Ca -0.08 1.45 -0.10 0.00 -0.60 0.00 0.00 54.58 55.26 1rja n ASN 79 Cb 0.15 -0.55 0.05 0.00 -0.53 0.00 0.00 39.78 38.90 1rja n ASN 79 CO 0.00 0.00 0.00 0.22 1.40 0.00 0.00 177.26 178.88 1rja h TYR 80 N 0.00 0.74 -0.79 1.20 5.03 -1.49 -3.06 116.97 118.60 1rja h TYR 80 Ca 0.55 -0.25 0.02 0.00 2.58 0.00 0.00 58.73 61.62 1rja h TYR 80 Cb 1.19 -0.14 -0.04 0.00 1.55 0.00 0.00 36.73 39.28 1rja h TYR 80 CO -0.38 0.99 0.52 0.45 -1.32 0.00 0.00 178.16 178.42 1rja h HIS 81 N 0.47 0.97 -0.15 -3.82 3.86 0.35 0.37 115.15 117.20 1rja h HIS 81 Ca 0.02 0.02 -0.02 0.00 -1.16 0.00 0.00 60.37 59.23 1rja h HIS 81 Cb 1.06 -0.33 -0.01 0.00 1.06 0.00 0.00 27.41 29.19 1rja h HIS 81 CO 0.05 0.60 0.02 -0.09 0.86 0.00 0.00 177.93 179.37 1rja h ARG 82 N 1.04 0.26 0.35 2.45 2.43 -1.03 -3.31 114.38 116.57 1rja h ARG 82 Ca 0.30 -0.07 -0.02 0.00 -0.81 0.00 0.00 59.98 59.38 1rja h ARG 82 Cb -0.08 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 29.45 1rja h ARG 82 CO -0.07 0.45 -0.17 0.00 -1.51 0.00 0.00 179.97 178.67 1rja h ALA 83 N 0.80 -0.48 -3.05 2.80 0.00 -1.38 -3.39 119.26 114.57 1rja h ALA 83 Ca 0.05 -0.19 -0.59 0.00 0.00 0.00 0.00 54.91 54.18 1rja h ALA 83 Cb 0.32 0.18 -0.10 0.00 0.00 0.00 0.00 17.79 18.19 1rja h ALA 83 CO 0.00 -0.53 -0.28 -1.14 0.00 0.00 0.00 179.25 177.30 1rja s GLN 84 N -4.06 4.27 -0.04 0.00 0.74 0.13 -4.96 119.66 115.73 1rja s GLN 84 Ca -0.12 0.17 0.16 0.00 0.05 0.00 0.00 55.36 55.61 1rja s GLN 84 Cb 0.01 -3.44 0.53 0.00 1.10 0.00 0.00 33.01 31.21 1rja s GLN 84 CO 0.44 0.19 1.42 -1.13 -0.55 0.00 0.00 175.29 175.67 1rja n SER 85 N 3.69 3.41 0.00 6.67 3.41 -1.26 -4.26 113.62 125.28 1rja n SER 85 Ca -0.11 -2.18 0.00 0.00 -0.26 0.00 0.00 58.87 56.33 1rja n SER 85 Cb 0.52 -0.44 0.00 0.00 -0.26 0.00 0.00 64.21 64.02 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 0.98 0.00 -2.38 1.04 7.94 -1.26 -1.89 117.00 121.43 1rja n LEU 86 Ca 0.19 0.02 -0.18 0.00 -1.11 0.00 0.00 56.01 54.93 1rja n LEU 86 Cb 0.60 0.00 -0.12 0.00 0.53 0.00 0.00 43.42 44.43 1rja n LEU 86 CO 0.16 0.00 2.02 -0.24 -1.11 0.00 0.00 177.39 178.22 1rja n SER 87 N -0.03 5.81 -3.57 1.96 2.88 -1.26 -4.69 113.62 114.72 1rja n SER 87 Ca 0.00 -2.45 -0.02 0.00 -1.33 0.00 0.00 58.87 55.08 1rja n SER 87 Cb 0.00 -1.37 -0.05 0.00 -0.75 0.00 0.00 64.21 62.04 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 1.47 -0.79 -1.36 0.66 2.46 -0.79 -5.01 115.29 111.93 1rja s HIS 88 Ca 0.63 1.47 0.11 0.00 0.47 0.00 0.00 55.06 57.74 1rja s HIS 88 Cb 0.26 0.47 0.54 0.00 -0.13 0.00 0.00 32.58 33.73 1rja s HIS 88 CO -0.02 -0.39 1.27 0.41 -2.47 0.00 0.00 174.74 173.54 1rja n GLY 89 N 4.46 -0.68 3.34 1.59 0.00 -1.26 -4.51 105.19 108.12 1rja n GLY 89 Ca -0.15 -0.05 0.02 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.64 -0.84 -0.14 0.99 0.20 -1.26 -4.88 118.68 110.11 1rja s LEU 90 Ca 0.10 0.85 -0.38 0.00 0.69 0.00 0.00 54.13 55.38 1rja s LEU 90 Cb 0.07 1.83 -0.15 0.00 -0.43 0.00 0.00 46.19 47.51 1rja s LEU 90 CO 0.17 -0.16 1.64 0.54 -0.29 0.00 0.00 176.35 178.25 1rja n ARG 91 N 5.28 1.29 -0.82 1.98 1.74 -1.26 -4.84 116.66 120.03 1rja n ARG 91 Ca -0.07 0.47 -0.34 0.00 -0.77 0.00 0.00 57.85 57.14 1rja n ARG 91 Cb 0.52 -2.16 0.10 0.00 -1.02 0.00 0.00 32.46 29.90 1rja n ARG 91 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 1rja n LEU 92 N 4.61 -2.60 0.00 0.55 4.77 -1.25 -4.69 117.00 118.39 1rja n LEU 92 Ca 0.23 -0.08 0.00 0.00 -0.03 0.00 0.00 56.01 56.13 1rja n LEU 92 Cb 0.17 -0.72 0.00 0.00 -2.33 0.00 0.00 43.42 40.54 1rja n LEU 92 CO 0.74 -2.78 0.00 0.00 -1.33 0.00 0.00 177.39 174.02 1rja n ALA 93 N -3.97 0.58 -2.53 -1.18 0.00 -0.32 -4.71 120.51 108.37 1rja n ALA 93 Ca -0.00 0.00 -0.28 0.00 0.00 0.00 0.00 53.44 53.16 1rja n ALA 93 Cb 0.66 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 20.04 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 -1.38 3.87 0.53 0.00 0.00 -1.26 -3.10 121.76 120.42 1rja s ALA 94 Ca 0.00 -1.49 -0.20 0.00 0.00 0.00 0.00 51.96 50.27 1rja s ALA 94 Cb 0.00 -0.29 -0.07 0.00 0.00 0.00 0.00 23.12 22.76 1rja s ALA 94 CO 0.00 -0.19 1.10 -1.25 0.00 0.00 0.00 175.76 175.43 1rja s PRO 95 N -3.96 3.47 -0.34 0.00 0.04 0.11 -3.00 135.00 131.32 1rja s PRO 95 Ca 0.30 1.54 -0.29 0.00 0.04 0.00 0.00 61.00 62.59 1rja s PRO 95 Cb 0.03 -2.03 -0.01 0.00 0.04 0.00 0.00 34.50 32.53 1rja s PRO 95 CO 0.17 -0.73 1.62 0.00 0.04 0.00 0.00 177.00 178.09 1rja s ARG 97 N 5.20 3.65 0.00 0.00 0.52 -1.26 -4.98 118.95 122.08 1rja s ARG 97 Ca 0.71 0.81 0.00 0.00 -0.52 0.00 0.00 55.73 56.73 1rja s ARG 97 Cb -0.19 -2.09 0.00 0.00 0.52 0.00 0.00 34.95 33.19 1rja s ARG 97 CO 0.32 -0.52 0.00 1.17 0.02 0.00 0.00 175.30 176.29 1rja n LYS 98 N -2.49 1.42 -3.57 3.54 4.81 -1.26 -4.60 118.16 116.01 1rja n LYS 98 Ca 0.06 0.00 -0.29 0.00 -0.87 0.00 0.00 58.31 57.21 1rja n LYS 98 Cb 0.54 0.00 -0.13 0.00 0.02 0.00 0.00 35.03 35.46 1rja n LYS 98 CO 0.00 0.00 0.00 -1.58 1.17 0.00 0.00 177.40 176.99 1rja s HIS 99 N 0.70 1.20 0.00 5.64 2.46 -1.26 -4.84 115.29 119.19 1rja s HIS 99 Ca 0.00 -1.86 0.00 0.00 0.47 0.00 0.00 55.06 53.67 1rja s HIS 99 Cb 0.00 -1.31 0.00 0.00 -0.13 0.00 0.00 32.58 31.14 1rja s HIS 99 CO 0.00 -0.82 0.00 -0.85 -2.47 0.00 0.00 174.74 170.60