#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 3.04 0.01 1.43 0.41 -1.26 -4.19 118.70 118.15 1rja s GLU 2 Ca 0.00 1.04 0.27 0.00 -0.41 0.00 0.00 54.97 55.87 1rja s GLU 2 Cb 0.00 -2.00 1.14 0.00 -1.78 0.00 0.00 34.13 31.49 1rja s GLU 2 CO 0.00 -1.02 1.86 -0.35 -0.49 0.00 0.00 175.26 175.26 1rja n PRO 3 N -2.79 0.01 -1.75 0.39 -0.04 -1.26 -1.13 135.00 128.44 1rja n PRO 3 Ca 0.08 0.04 0.00 0.00 -0.04 0.00 0.00 63.50 63.58 1rja n PRO 3 Cb 0.53 -1.52 0.00 0.00 -0.04 0.00 0.00 33.50 32.48 1rja n PRO 3 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 1rja n TRP 4 N -1.54 -3.37 -2.99 0.54 5.03 -1.26 -3.44 117.44 110.41 1rja n TRP 4 Ca 0.06 2.02 -0.40 0.00 3.03 0.00 0.00 57.50 62.21 1rja n TRP 4 Cb 0.32 -3.22 -0.05 0.00 -1.03 0.00 0.00 31.31 27.34 1rja n TRP 4 CO 0.00 0.00 0.00 -0.06 -0.03 0.00 0.00 177.69 177.60 1rja s PHE 5 N -0.38 3.69 -0.34 -5.99 0.08 -1.26 -2.33 117.98 111.45 1rja s PHE 5 Ca 0.00 1.43 -0.01 0.00 0.12 0.00 0.00 56.93 58.46 1rja s PHE 5 Cb 0.00 -2.83 0.12 0.00 -0.57 0.00 0.00 43.02 39.74 1rja s PHE 5 CO 0.00 0.21 0.17 -0.06 -0.10 0.00 0.00 175.22 175.44 1rja s PHE 6 N 0.21 0.93 -1.70 0.36 0.40 0.56 -4.88 117.98 113.85 1rja s PHE 6 Ca 0.39 -1.51 0.02 0.00 -0.60 0.00 0.00 56.93 55.23 1rja s PHE 6 Cb -0.20 -1.17 0.07 0.00 0.51 0.00 0.00 43.02 42.23 1rja s PHE 6 CO 0.22 -0.83 0.94 0.41 0.70 0.00 0.00 175.22 176.65 1rja n GLY 7 N 4.50 -0.02 0.00 4.36 0.00 -1.26 -3.27 105.19 109.50 1rja n GLY 7 Ca 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 4.27 0.46 0.00 -4.36 -1.20 -5.08 121.20 114.57 1rja s ILE 9 Ca 0.00 0.74 0.03 0.00 -0.26 0.00 0.00 60.65 61.15 1rja s ILE 9 Cb 0.00 -3.61 -0.02 0.00 1.25 0.00 0.00 42.46 40.07 1rja s ILE 9 CO 0.00 -0.96 0.05 -0.44 0.24 0.00 0.00 174.94 173.83 1rja s SER 10 N -4.02 3.55 0.38 4.36 0.01 -1.26 -4.77 113.70 111.95 1rja s SER 10 Ca 0.57 -1.63 0.27 0.00 1.31 0.00 0.00 55.95 56.46 1rja s SER 10 Cb -0.12 0.43 1.33 0.00 0.21 0.00 0.00 66.02 67.87 1rja s SER 10 CO 0.54 -0.85 1.82 -0.09 0.41 0.00 0.00 173.24 175.08 1rja h ARG 11 N 1.57 0.00 0.01 12.44 2.43 -1.98 -1.17 114.38 127.69 1rja h ARG 11 Ca -0.41 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 58.76 1rja h ARG 11 Cb 1.29 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.84 1rja h ARG 11 CO 0.68 0.00 -0.01 0.77 -1.51 0.00 0.00 179.97 179.90 1rja h SER 12 N 0.00 -0.01 -0.02 -3.80 0.02 -2.00 -2.94 113.55 104.80 1rja h SER 12 Ca 0.00 -0.74 -0.17 0.00 -0.84 0.00 0.00 61.79 60.05 1rja h SER 12 Cb 0.16 0.00 0.01 0.00 0.14 0.00 0.00 62.40 62.72 1rja h SER 12 CO 0.00 0.75 -0.63 -0.33 -1.14 0.00 0.00 176.83 175.48 1rja h GLU 13 N -0.80 0.46 -0.80 3.45 5.08 -1.90 -3.07 114.58 117.01 1rja h GLU 13 Ca -0.00 -0.47 0.06 0.00 -1.00 0.00 0.00 59.36 57.95 1rja h GLU 13 Cb 0.75 0.13 -0.05 0.00 0.50 0.00 0.00 28.75 30.08 1rja h GLU 13 CO 0.00 1.12 0.52 0.00 -1.00 0.00 0.00 179.01 179.65 1rja h ALA 14 N 0.36 1.61 -0.14 3.43 0.00 -1.38 1.74 119.26 124.88 1rja h ALA 14 Ca -0.07 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.78 1rja h ALA 14 Cb 1.33 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.88 1rja h ALA 14 CO 0.13 0.27 -0.02 -0.24 0.00 0.00 0.00 179.25 179.38 1rja h VAL 15 N 0.88 1.28 0.00 0.00 3.04 -1.57 0.71 116.25 120.59 1rja h VAL 15 Ca 0.34 -0.93 -0.02 0.00 -1.01 0.00 0.00 66.70 65.08 1rja h VAL 15 Cb 0.21 1.60 -0.00 0.00 -2.01 0.00 0.00 31.29 31.09 1rja h VAL 15 CO -0.12 0.27 -0.09 -0.09 -1.01 0.00 0.00 177.57 176.53 1rja h ARG 16 N -0.02 0.00 0.23 4.17 9.65 -1.33 -2.35 114.38 124.73 1rja h ARG 16 Ca 0.04 0.00 -0.33 0.00 -1.10 0.00 0.00 59.98 58.59 1rja h ARG 16 Cb 0.43 0.00 0.03 0.00 -1.39 0.00 0.00 29.97 29.04 1rja h ARG 16 CO 0.01 0.09 -1.48 -0.09 2.80 0.00 0.00 179.97 181.30 1rja h ARG 17 N 0.00 0.48 0.00 0.20 2.43 0.28 -1.42 114.38 116.36 1rja h ARG 17 Ca -0.00 -0.83 -0.10 0.00 -0.81 0.00 0.00 59.98 58.25 1rja h ARG 17 Cb 0.99 0.31 -0.01 0.00 -0.42 0.00 0.00 29.97 30.83 1rja h ARG 17 CO 0.01 1.40 -0.46 -0.07 -1.51 0.00 0.00 179.97 179.33 1rja h LEU 18 N 0.08 0.00 0.00 3.80 -0.00 0.44 -2.90 115.31 116.72 1rja h LEU 18 Ca -0.27 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.61 1rja h LEU 18 Cb 2.10 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 42.76 1rja h LEU 18 CO 0.24 0.46 -0.76 0.00 -0.00 0.00 0.00 178.44 178.38 1rja n GLN 19 N -3.94 0.07 -0.83 1.13 6.02 -0.89 -4.34 117.38 114.61 1rja n GLN 19 Ca -0.01 0.00 -0.35 0.00 -0.01 0.00 0.00 57.00 56.63 1rja n GLN 19 Cb 0.49 -1.52 0.11 0.00 1.02 0.00 0.00 30.24 30.33 1rja n GLN 19 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1rja n ALA 20 N -1.58 -4.70 1.70 -1.58 0.00 -0.53 -4.81 120.51 109.00 1rja n ALA 20 Ca 0.04 -1.20 0.09 0.00 0.00 0.00 0.00 53.44 52.37 1rja n ALA 20 Cb 0.36 -1.26 0.46 0.00 0.00 0.00 0.00 19.45 19.01 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 -0.04 1.27 0.00 0.00 1.02 -1.26 -2.81 120.64 118.82 1rja n GLU 21 Ca 0.00 -0.41 0.12 0.00 -0.02 0.00 0.00 57.16 56.85 1rja n GLU 21 Cb 0.66 -1.32 0.16 0.00 -0.02 0.00 0.00 31.44 30.92 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 0.91 0.14 3.24 0.62 0.00 -1.26 -4.81 105.19 104.02 1rja n GLY 22 Ca 0.14 -0.59 -0.38 0.00 0.00 0.00 0.00 46.02 45.20 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 -2.31 5.33 -1.00 1.61 -0.87 -1.12 -4.56 114.94 112.03 1rja s ASN 23 Ca 0.24 -1.38 -0.03 0.00 -1.57 0.00 0.00 52.86 50.12 1rja s ASN 23 Cb 0.19 -1.87 0.29 0.00 -0.02 0.00 0.00 41.25 39.84 1rja s ASN 23 CO 0.47 -0.40 1.25 0.00 -2.57 0.00 0.00 177.10 175.84 1rja n ALA 24 N 4.78 4.74 -1.63 0.60 0.00 -1.26 -4.87 120.51 122.87 1rja n ALA 24 Ca -0.10 -4.76 0.00 0.00 0.00 0.00 0.00 53.44 48.57 1rja n ALA 24 Cb 0.44 -2.06 0.00 0.00 0.00 0.00 0.00 19.45 17.82 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 1.51 -4.77 -0.27 0.00 -2.24 -1.25 -4.68 114.28 102.59 1rja n THR 25 Ca 0.26 2.19 0.00 0.00 -2.27 0.00 0.00 64.05 64.23 1rja n THR 25 Cb 0.36 -3.01 0.00 0.00 -2.10 0.00 0.00 70.33 65.58 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 -0.82 2.20 3.56 3.38 0.00 -1.06 -4.54 105.19 107.91 1rja n GLY 26 Ca 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.83 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 0.08 0.46 -2.62 4.61 0.00 -1.25 -2.28 120.51 119.51 1rja n ALA 27 Ca 0.00 -1.26 -0.20 0.00 0.00 0.00 0.00 53.44 51.98 1rja n ALA 27 Cb 0.00 -3.25 -0.02 0.00 0.00 0.00 0.00 19.45 16.18 1rja n ALA 27 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 1rja s PHE 28 N 13.96 3.16 -0.24 0.00 0.08 -0.49 -1.69 117.98 132.77 1rja s PHE 28 Ca 0.95 -0.18 -0.18 0.00 0.12 0.00 0.00 56.93 57.64 1rja s PHE 28 Cb -0.16 -1.81 0.07 0.00 -0.57 0.00 0.00 43.02 40.55 1rja s PHE 28 CO 0.14 0.17 0.61 -0.48 -0.10 0.00 0.00 175.22 175.57 1rja s LEU 29 N -4.07 -0.51 -0.32 -0.37 0.05 -0.59 -2.07 118.68 110.80 1rja s LEU 29 Ca 0.41 1.28 -0.09 0.00 0.05 0.00 0.00 54.13 55.79 1rja s LEU 29 Cb -0.09 2.10 0.01 0.00 -2.05 0.00 0.00 46.19 46.16 1rja s LEU 29 CO 0.29 -0.22 0.13 -0.63 -0.55 0.00 0.00 176.35 175.37 1rja s ILE 30 N 0.88 4.29 0.54 1.48 -1.09 -0.98 -2.46 121.20 123.86 1rja s ILE 30 Ca -0.04 -0.65 0.03 0.00 -2.23 0.00 0.00 60.65 57.75 1rja s ILE 30 Cb -0.05 -3.25 0.02 0.00 -1.58 0.00 0.00 42.46 37.60 1rja s ILE 30 CO -0.07 0.00 0.22 0.00 -1.23 0.00 0.00 174.94 173.85 1rja s ARG 31 N 1.54 2.23 0.01 2.79 1.70 -0.32 0.21 118.95 127.11 1rja s ARG 31 Ca 0.03 -2.23 -0.25 0.00 -0.47 0.00 0.00 55.73 52.81 1rja s ARG 31 Cb -0.18 -1.82 -0.05 0.00 -0.57 0.00 0.00 34.95 32.34 1rja s ARG 31 CO 0.05 -0.53 0.77 0.14 -1.08 0.00 0.00 175.30 174.64 1rja s VAL 32 N -2.84 4.84 -0.86 4.99 -7.23 -1.25 -0.73 120.40 117.32 1rja s VAL 32 Ca 0.18 1.62 -0.22 0.00 -1.81 0.00 0.00 61.98 61.75 1rja s VAL 32 Cb -0.01 -4.11 -0.21 0.00 0.56 0.00 0.00 36.38 32.60 1rja s VAL 32 CO 0.11 0.31 2.40 -1.54 -0.31 0.00 0.00 175.10 176.08 1rja n SER 33 N 3.20 0.42 0.31 4.85 3.41 -0.16 -4.49 113.62 121.16 1rja n SER 33 Ca -0.01 -0.57 0.19 0.00 -0.26 0.00 0.00 58.87 58.21 1rja n SER 33 Cb 0.51 -1.08 1.01 0.00 -0.26 0.00 0.00 64.21 64.38 1rja n SER 33 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 1rja h GLU 34 N 13.21 0.00 0.00 4.33 4.39 -1.90 -3.34 114.58 131.28 1rja h GLU 34 Ca -0.04 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.66 1rja h GLU 34 Cb 1.17 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.82 1rja h GLU 34 CO 1.34 0.00 -0.04 1.63 -1.16 0.00 0.00 179.01 180.78 1rja n LYS 35 N -2.88 0.00 -1.63 2.33 4.76 -1.26 -4.97 118.16 114.51 1rja n LYS 35 Ca -0.02 0.00 -0.15 0.00 -2.87 0.00 0.00 58.31 55.26 1rja n LYS 35 Cb 0.15 -0.33 -0.09 0.00 -1.84 0.00 0.00 35.03 32.92 1rja n LYS 35 CO 0.00 0.00 0.00 -2.14 -1.37 0.00 0.00 177.40 173.89 1rja s PRO 36 N -2.00 1.42 0.00 1.97 0.02 -1.25 -4.86 135.00 130.29 1rja s PRO 36 Ca 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 61.00 60.87 1rja s PRO 36 Cb 0.00 -4.93 0.00 0.00 0.02 0.00 0.00 34.50 29.59 1rja s PRO 36 CO 0.00 -5.02 0.00 0.43 -0.33 0.00 0.00 177.00 172.08 1rja n SER 37 N 18.96 0.00 -0.23 2.53 7.64 -1.26 -1.46 113.62 139.79 1rja n SER 37 Ca 0.43 0.00 0.05 0.00 1.01 0.00 0.00 58.87 60.36 1rja n SER 37 Cb 0.46 0.00 0.22 0.00 -1.01 0.00 0.00 64.21 63.87 1rja n SER 37 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1rja n ALA 38 N 3.23 2.52 -1.00 -0.43 0.00 -1.26 -4.48 120.51 119.08 1rja n ALA 38 Ca 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.19 1rja n ALA 38 Cb 0.00 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.37 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 -0.21 0.00 -3.87 0.00 8.00 -0.54 -4.62 116.55 115.31 1rja n ASP 39 Ca 0.08 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.45 1rja n ASP 39 Cb 0.13 0.00 -0.14 0.00 -0.02 0.00 0.00 41.12 41.09 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 0.00 0.07 -0.15 1.24 1.51 -0.55 -0.99 117.35 118.48 1rja s TYR 40 Ca 0.00 -0.00 -0.04 0.00 -1.01 0.00 0.00 57.07 56.02 1rja s TYR 40 Cb 0.00 -0.07 -0.03 0.00 -0.11 0.00 0.00 41.96 41.75 1rja s TYR 40 CO 0.00 -0.01 -0.00 0.14 -1.11 0.00 0.00 175.55 174.56 1rja s VAL 41 N 0.11 4.20 -0.07 0.71 -7.23 0.09 0.24 120.40 118.46 1rja s VAL 41 Ca -0.01 -0.25 0.03 0.00 -1.81 0.00 0.00 61.98 59.94 1rja s VAL 41 Cb -0.02 -2.84 -0.02 0.00 0.56 0.00 0.00 36.38 34.06 1rja s VAL 41 CO -0.00 0.51 -0.16 -0.22 -0.31 0.00 0.00 175.10 174.92 1rja s LEU 42 N 0.08 2.60 0.13 1.32 2.96 0.49 -1.17 118.68 125.09 1rja s LEU 42 Ca 0.02 -0.28 0.07 0.00 -0.22 0.00 0.00 54.13 53.71 1rja s LEU 42 Cb -0.13 -1.53 -0.04 0.00 0.50 0.00 0.00 46.19 44.99 1rja s LEU 42 CO 0.02 0.29 -0.17 -0.94 -1.32 0.00 0.00 176.35 174.23 1rja s SER 43 N -0.39 2.32 -0.05 3.68 1.04 -1.03 0.21 113.70 119.48 1rja s SER 43 Ca 0.04 -0.78 -0.04 0.00 0.48 0.00 0.00 55.95 55.65 1rja s SER 43 Cb -0.12 -0.11 0.01 0.00 0.10 0.00 0.00 66.02 65.90 1rja s SER 43 CO 0.02 -0.05 0.13 0.54 0.98 0.00 0.00 173.24 174.86 1rja s VAL 44 N -1.79 -0.00 -1.26 5.02 0.11 -0.58 -1.54 120.40 120.35 1rja s VAL 44 Ca 0.09 0.01 0.08 0.00 -2.93 0.00 0.00 61.98 59.24 1rja s VAL 44 Cb -0.07 -0.19 0.11 0.00 -1.53 0.00 0.00 36.38 34.71 1rja s VAL 44 CO 0.04 0.00 1.18 -1.14 -3.33 0.00 0.00 175.10 171.86 1rja n ARG 45 N 3.08 0.07 0.00 1.54 0.63 -0.68 -1.71 116.66 119.59 1rja n ARG 45 Ca -0.13 0.27 0.00 0.00 -0.92 0.00 0.00 57.85 57.07 1rja n ARG 45 Cb 0.59 -1.50 0.00 0.00 0.45 0.00 0.00 32.46 32.00 1rja n ARG 45 CO 0.00 0.00 0.00 -0.40 -2.51 0.00 0.00 177.63 174.72 1rja n ASP 46 N -1.37 0.00 -0.35 6.15 5.75 -1.26 -1.69 116.55 123.78 1rja n ASP 46 Ca 0.03 0.00 0.12 0.00 -0.01 0.00 0.00 54.79 54.93 1rja n ASP 46 Cb 0.08 0.00 0.17 0.00 -1.03 0.00 0.00 41.12 40.34 1rja n ASP 46 CO 0.00 0.00 0.00 1.07 -0.11 0.00 0.00 177.20 178.16 1rja n THR 47 N 0.00 0.00 0.00 2.12 5.66 -1.26 -2.56 114.28 118.23 1rja n THR 47 Ca 0.00 -0.18 0.00 0.00 -3.05 0.00 0.00 64.05 60.82 1rja n THR 47 Cb 0.00 0.83 0.00 0.00 -1.55 0.00 0.00 70.33 69.61 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 -0.40 0.00 -0.31 1.09 6.02 -0.68 -4.93 117.38 118.17 1rja n GLN 48 Ca 0.10 0.00 0.04 0.00 -0.01 0.00 0.00 57.00 57.14 1rja n GLN 48 Cb 0.41 0.00 -0.01 0.00 1.02 0.00 0.00 30.24 31.66 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 -0.11 -0.81 -2.66 -1.58 0.00 -1.25 -4.87 120.51 109.24 1rja n ALA 49 Ca 0.00 0.10 -0.27 0.00 0.00 0.00 0.00 53.44 53.27 1rja n ALA 49 Cb 0.00 -0.28 -0.08 0.00 0.00 0.00 0.00 19.45 19.09 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 -0.53 3.74 -0.24 0.00 1.01 -1.26 -4.11 120.40 119.00 1rja s VAL 50 Ca 0.00 -1.37 -0.04 0.00 0.00 0.00 0.00 61.98 60.57 1rja s VAL 50 Cb 0.00 -2.87 0.09 0.00 0.00 0.00 0.00 36.38 33.60 1rja s VAL 50 CO 0.00 -0.08 0.13 -0.13 0.00 0.00 0.00 175.10 175.02 1rja s ARG 51 N -2.85 0.15 0.56 2.72 0.52 -0.69 -4.98 118.95 114.38 1rja s ARG 51 Ca 0.27 -0.31 -0.07 0.00 -0.52 0.00 0.00 55.73 55.10 1rja s ARG 51 Cb -0.10 -1.40 -0.02 0.00 0.52 0.00 0.00 34.95 33.96 1rja s ARG 51 CO 0.18 -0.87 0.89 -1.01 0.02 0.00 0.00 175.30 174.52 1rja s HIS 52 N 2.14 3.43 -0.06 -0.53 3.76 -1.26 -1.53 115.29 121.24 1rja s HIS 52 Ca 0.06 0.84 -0.23 0.00 -0.15 0.00 0.00 55.06 55.59 1rja s HIS 52 Cb -0.16 -2.60 0.05 0.00 1.11 0.00 0.00 32.58 30.98 1rja s HIS 52 CO -0.25 -0.63 0.51 0.71 -0.85 0.00 0.00 174.74 174.23 1rja s TYR 53 N -2.96 -0.46 -0.34 1.40 2.02 0.56 -4.88 117.35 112.69 1rja s TYR 53 Ca 0.52 0.84 -0.17 0.00 -0.37 0.00 0.00 57.07 57.89 1rja s TYR 53 Cb -0.11 0.26 -0.01 0.00 -0.40 0.00 0.00 41.96 41.70 1rja s TYR 53 CO 0.47 -0.47 0.48 0.21 -1.57 0.00 0.00 175.55 174.66 1rja s LYS 54 N -1.02 3.65 -0.56 -0.62 2.20 -1.26 0.19 119.74 122.31 1rja s LYS 54 Ca -0.10 -0.18 -0.18 0.00 -0.36 0.00 0.00 55.97 55.15 1rja s LYS 54 Cb -0.03 -3.79 0.10 0.00 -1.51 0.00 0.00 37.83 32.60 1rja s LYS 54 CO 0.06 -0.59 0.62 0.42 -0.36 0.00 0.00 175.35 175.50 1rja s ILE 55 N 2.30 4.96 -0.01 5.43 1.01 0.67 -4.05 121.20 131.52 1rja s ILE 55 Ca 0.17 -1.08 -0.26 0.00 0.00 0.00 0.00 60.65 59.48 1rja s ILE 55 Cb -0.16 -4.40 -0.04 0.00 0.01 0.00 0.00 42.46 37.87 1rja s ILE 55 CO 0.13 -0.98 0.80 0.86 0.00 0.00 0.00 174.94 175.75 1rja s TRP 56 N 2.31 3.66 0.11 3.97 -0.11 -1.14 -1.48 118.94 126.25 1rja s TRP 56 Ca 0.09 1.46 -0.24 0.00 1.22 0.00 0.00 56.10 58.63 1rja s TRP 56 Cb -0.25 -2.90 -0.07 0.00 -1.50 0.00 0.00 33.47 28.75 1rja s TRP 56 CO 0.06 0.12 0.72 0.50 -4.62 0.00 0.00 176.95 173.73 1rja s ARG 57 N 0.57 4.45 -1.18 5.86 3.52 -1.26 -1.53 118.95 129.39 1rja s ARG 57 Ca 0.42 1.02 -0.03 0.00 -0.13 0.00 0.00 55.73 57.00 1rja s ARG 57 Cb -0.20 -3.29 0.22 0.00 -1.56 0.00 0.00 34.95 30.13 1rja s ARG 57 CO 0.23 0.51 2.08 0.54 -0.81 0.00 0.00 175.30 177.84 1rja n ARG 58 N 1.98 4.97 -2.27 5.12 1.74 0.27 -4.55 116.66 123.92 1rja n ARG 58 Ca -0.06 -4.06 -0.02 0.00 -0.77 0.00 0.00 57.85 52.93 1rja n ARG 58 Cb 0.50 -2.56 0.00 0.00 -1.02 0.00 0.00 32.46 29.38 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 0.94 -0.09 -2.89 7.54 0.00 -1.26 -3.86 120.51 120.89 1rja n ALA 59 Ca 0.53 0.03 -0.10 0.00 0.00 0.00 0.00 53.44 53.90 1rja n ALA 59 Cb 0.26 -0.80 0.05 0.00 0.00 0.00 0.00 19.45 18.96 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 -0.86 0.08 0.59 0.00 0.00 -1.26 -4.92 105.19 98.82 1rja n GLY 60 Ca -0.01 -0.18 -0.02 0.00 0.00 0.00 0.00 46.02 45.80 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 -1.17 0.12 0.00 -0.02 0.00 -1.25 -5.11 105.19 97.76 1rja n GLY 61 Ca -0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.93 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 -4.02 1.61 0.63 0.92 -4.24 116.66 111.56 1rja n ARG 62 Ca -0.09 0.00 -0.35 0.00 -0.92 0.00 0.00 57.85 56.49 1rja n ARG 62 Cb 0.40 0.00 -0.06 0.00 0.45 0.00 0.00 32.46 33.24 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 4.14 -0.29 6.15 2.01 0.42 0.98 118.68 132.08 1rja s LEU 63 Ca 0.00 0.30 0.04 0.00 0.01 0.00 0.00 54.13 54.47 1rja s LEU 63 Cb 0.00 -2.25 0.18 0.00 0.01 0.00 0.00 46.19 44.13 1rja s LEU 63 CO 0.00 0.32 0.49 -1.38 1.01 0.00 0.00 176.35 176.79 1rja s HIS 64 N -1.14 -1.37 0.40 0.29 -3.43 -0.58 0.76 115.29 110.23 1rja s HIS 64 Ca 0.20 0.67 0.14 0.00 -0.80 0.00 0.00 55.06 55.28 1rja s HIS 64 Cb -0.12 0.05 0.87 0.00 -1.43 0.00 0.00 32.58 31.96 1rja s HIS 64 CO 0.11 -1.02 1.91 -0.07 -2.00 0.00 0.00 174.74 173.66 1rja h LEU 65 N 8.09 0.00 -8.69 5.38 4.07 -1.70 -3.01 115.31 119.45 1rja h LEU 65 Ca -0.06 0.00 -0.33 0.00 0.08 0.00 0.00 57.88 57.57 1rja h LEU 65 Cb 1.15 0.00 -0.15 0.00 1.08 0.00 0.00 40.66 42.74 1rja h LEU 65 CO 0.22 0.28 -0.70 0.21 -1.08 0.00 0.00 178.44 177.37 1rja s ASN 66 N -6.93 1.73 0.00 -0.43 3.04 -1.26 -4.66 114.94 106.43 1rja s ASN 66 Ca -0.03 -1.07 -0.04 0.00 0.04 0.00 0.00 52.86 51.75 1rja s ASN 66 Cb 0.15 0.01 -0.20 0.00 -1.54 0.00 0.00 41.25 39.67 1rja s ASN 66 CO 0.71 -0.40 2.85 -0.62 -3.04 0.00 0.00 177.10 176.60 1rja n GLU 67 N -0.24 1.51 0.00 0.43 1.02 -1.26 -2.51 120.64 119.58 1rja n GLU 67 Ca -0.09 -0.74 0.00 0.00 -0.02 0.00 0.00 57.16 56.31 1rja n GLU 67 Cb 0.62 -1.85 0.00 0.00 -0.02 0.00 0.00 31.44 30.18 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 2.58 0.00 -2.55 0.62 0.00 -1.26 -5.09 120.51 114.80 1rja n ALA 68 Ca 0.32 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.35 1rja n ALA 68 Cb 0.69 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 20.05 1rja n ALA 68 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1rja s VAL 69 N -0.98 5.17 -0.01 0.00 0.11 -1.04 -5.06 120.40 118.59 1rja s VAL 69 Ca 0.00 0.12 0.01 0.00 -2.93 0.00 0.00 61.98 59.18 1rja s VAL 69 Cb 0.00 -3.80 0.00 0.00 -1.53 0.00 0.00 36.38 31.06 1rja s VAL 69 CO 0.00 -0.05 -0.02 -0.94 -3.33 0.00 0.00 175.10 170.76 1rja s SER 70 N 1.72 0.31 -0.23 3.54 1.04 -1.26 -3.65 113.70 115.18 1rja s SER 70 Ca 0.12 -0.04 -0.10 0.00 0.48 0.00 0.00 55.95 56.41 1rja s SER 70 Cb -0.16 -0.07 0.09 0.00 0.10 0.00 0.00 66.02 65.97 1rja s SER 70 CO 0.11 0.00 0.51 0.12 0.98 0.00 0.00 173.24 174.97 1rja s PHE 71 N 0.19 -0.90 0.05 5.02 2.19 0.23 -4.93 117.98 119.83 1rja s PHE 71 Ca -0.02 1.74 0.01 0.00 0.33 0.00 0.00 56.93 58.99 1rja s PHE 71 Cb -0.04 0.46 0.14 0.00 -1.31 0.00 0.00 43.02 42.27 1rja s PHE 71 CO -0.00 -0.49 0.23 1.47 1.83 0.00 0.00 175.22 178.25 1rja n LEU 72 N 4.87 0.01 -4.05 6.12 -0.00 -1.26 0.16 117.00 122.84 1rja n LEU 72 Ca -0.16 0.24 -0.10 0.00 -0.00 0.00 0.00 56.01 55.99 1rja n LEU 72 Cb 0.53 -0.10 -0.08 0.00 -0.00 0.00 0.00 43.42 43.77 1rja n LEU 72 CO 0.01 -0.25 -0.08 -0.55 -0.00 0.00 0.00 177.39 176.52 1rja s SER 73 N -4.98 0.08 0.15 1.45 0.15 -1.26 -0.06 113.70 109.24 1rja s SER 73 Ca -0.02 -1.06 -0.20 0.00 0.70 0.00 0.00 55.95 55.38 1rja s SER 73 Cb 0.04 0.43 0.05 0.00 -1.71 0.00 0.00 66.02 64.84 1rja s SER 73 CO 0.11 -0.90 1.65 0.25 1.20 0.00 0.00 173.24 175.55 1rja h LEU 74 N 2.56 -0.57 -0.79 3.45 7.12 -1.95 0.30 115.31 125.42 1rja h LEU 74 Ca -0.32 0.13 0.13 0.00 0.13 0.00 0.00 57.88 57.94 1rja h LEU 74 Cb 1.23 0.30 -0.14 0.00 -0.53 0.00 0.00 40.66 41.53 1rja h LEU 74 CO 0.49 -0.21 -0.37 -0.65 -0.13 0.00 0.00 178.44 177.56 1rja h PRO 75 N -0.14 -0.08 -0.21 5.25 0.11 -1.97 1.44 132.00 136.40 1rja h PRO 75 Ca 0.16 0.01 -0.07 0.00 0.11 0.00 0.00 66.00 66.20 1rja h PRO 75 Cb 0.38 0.02 -0.00 0.00 0.11 0.00 0.00 31.00 31.50 1rja h PRO 75 CO -0.38 -0.06 -0.15 0.93 -0.21 0.00 0.00 178.00 178.13 1rja h GLU 76 N -0.09 0.46 -0.61 1.05 4.39 -1.80 -0.24 114.58 117.74 1rja h GLU 76 Ca 0.28 -0.22 0.15 0.00 0.34 0.00 0.00 59.36 59.90 1rja h GLU 76 Cb 0.57 -0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 29.19 1rja h GLU 76 CO -0.83 0.78 0.42 1.25 -1.16 0.00 0.00 179.01 179.47 1rja h LEU 77 N 0.15 0.17 0.14 1.33 7.12 0.17 0.25 115.31 124.64 1rja h LEU 77 Ca 0.04 0.01 -0.29 0.00 0.13 0.00 0.00 57.88 57.77 1rja h LEU 77 Cb 0.67 -0.03 0.01 0.00 -0.53 0.00 0.00 40.66 40.78 1rja h LEU 77 CO 0.04 0.09 -1.32 0.58 -0.13 0.00 0.00 178.44 177.70 1rja h VAL 78 N 0.18 1.41 -0.62 1.05 2.07 0.22 -2.16 116.25 118.40 1rja h VAL 78 Ca 0.29 -2.97 -0.06 0.00 0.82 0.00 0.00 66.70 64.78 1rja h VAL 78 Cb 0.91 2.93 -0.03 0.00 -1.52 0.00 0.00 31.29 33.58 1rja h VAL 78 CO -0.05 0.87 0.14 -1.13 0.02 0.00 0.00 177.57 177.42 1rja h ASN 79 N 0.08 0.92 0.16 0.57 -0.00 0.11 -1.63 115.58 115.79 1rja h ASN 79 Ca -0.17 -0.19 -0.21 0.00 -0.00 0.00 0.00 56.30 55.73 1rja h ASN 79 Cb 2.01 -0.24 0.00 0.00 -0.00 0.00 0.00 38.32 40.09 1rja h ASN 79 CO 0.21 0.90 -0.83 0.22 -0.00 0.00 0.00 177.43 177.92 1rja h TYR 80 N 0.93 0.74 -0.18 0.67 3.20 -0.71 -3.05 116.97 118.57 1rja h TYR 80 Ca 0.20 -0.35 -0.02 0.00 3.14 0.00 0.00 58.73 61.69 1rja h TYR 80 Cb 0.35 -0.10 -0.01 0.00 1.54 0.00 0.00 36.73 38.51 1rja h TYR 80 CO 0.02 1.15 0.01 0.45 -1.64 0.00 0.00 178.16 178.16 1rja h HIS 81 N 0.34 0.25 -0.05 -3.82 3.86 -1.03 0.29 115.15 114.99 1rja h HIS 81 Ca -0.06 -0.01 -0.02 0.00 -1.16 0.00 0.00 60.37 59.12 1rja h HIS 81 Cb 1.44 -0.08 -0.00 0.00 1.06 0.00 0.00 27.41 29.83 1rja h HIS 81 CO 0.06 0.26 -0.04 -0.09 0.86 0.00 0.00 177.93 178.98 1rja h ARG 82 N 0.25 0.11 0.48 2.45 2.43 -1.23 -2.39 114.38 116.49 1rja h ARG 82 Ca 0.06 -0.06 -0.02 0.00 -0.81 0.00 0.00 59.98 59.15 1rja h ARG 82 Cb 0.16 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.71 1rja h ARG 82 CO 0.00 0.56 -0.23 0.00 -1.51 0.00 0.00 179.97 178.79 1rja h ALA 83 N 0.55 -0.73 -2.67 2.80 0.00 -1.40 -3.38 119.26 114.43 1rja h ALA 83 Ca 0.01 -0.14 -0.64 0.00 0.00 0.00 0.00 54.91 54.13 1rja h ALA 83 Cb 0.54 0.25 -0.07 0.00 0.00 0.00 0.00 17.79 18.51 1rja h ALA 83 CO 0.01 -0.68 -0.37 -1.14 0.00 0.00 0.00 179.25 177.07 1rja s GLN 84 N -3.73 3.65 -0.60 0.00 2.00 0.10 -5.00 119.66 116.08 1rja s GLN 84 Ca -0.09 0.08 -0.02 0.00 -2.00 0.00 0.00 55.36 53.32 1rja s GLN 84 Cb 0.01 -3.21 0.27 0.00 0.80 0.00 0.00 33.01 30.87 1rja s GLN 84 CO 0.28 0.73 2.25 -1.13 -0.50 0.00 0.00 175.29 176.92 1rja n SER 85 N 1.98 7.08 -4.47 6.67 3.41 -1.26 -3.96 113.62 123.07 1rja n SER 85 Ca -0.17 -3.51 -0.43 0.00 -0.26 0.00 0.00 58.87 54.49 1rja n SER 85 Cb 0.54 -1.09 -0.11 0.00 -0.26 0.00 0.00 64.21 63.28 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 -0.06 0.95 -2.72 1.04 -0.00 -1.26 -2.13 117.00 112.82 1rja n LEU 86 Ca 0.50 0.13 -0.10 0.00 -0.00 0.00 0.00 56.01 56.54 1rja n LEU 86 Cb 0.48 -1.09 -0.02 0.00 -0.00 0.00 0.00 43.42 42.80 1rja n LEU 86 CO 0.50 -0.90 -0.04 -1.20 -0.00 0.00 0.00 177.39 175.76 1rja n SER 87 N 11.13 -1.04 -4.34 1.96 7.64 -1.26 -4.88 113.62 122.82 1rja n SER 87 Ca 0.56 0.02 -0.31 0.00 1.01 0.00 0.00 58.87 60.16 1rja n SER 87 Cb 0.14 -0.99 -0.15 0.00 -1.01 0.00 0.00 64.21 62.21 1rja n SER 87 CO 0.00 0.00 0.00 -2.28 -3.01 0.00 0.00 175.04 169.75 1rja s HIS 88 N -2.03 2.35 0.57 1.43 5.04 -0.91 -5.00 115.29 116.75 1rja s HIS 88 Ca 0.19 -0.40 0.47 0.00 -1.54 0.00 0.00 55.06 53.78 1rja s HIS 88 Cb -0.11 -1.45 1.62 0.00 0.04 0.00 0.00 32.58 32.68 1rja s HIS 88 CO 0.24 0.07 1.53 0.78 -2.34 0.00 0.00 174.74 175.02 1rja h GLY 89 N 5.06 0.00 -1.65 1.59 0.00 -1.90 -3.43 103.07 102.75 1rja h GLY 89 Ca -0.45 0.00 0.20 0.00 0.00 0.00 0.00 47.33 47.08 1rja h GLY 89 CO 0.45 0.00 0.65 -2.27 0.00 0.00 0.00 176.54 175.37 1rja s LEU 90 N -7.65 -0.00 -0.06 3.11 2.96 -1.26 -4.62 118.68 111.15 1rja s LEU 90 Ca -0.05 -0.57 -0.12 0.00 -0.22 0.00 0.00 54.13 53.17 1rja s LEU 90 Cb 0.25 1.93 -0.05 0.00 0.50 0.00 0.00 46.19 48.82 1rja s LEU 90 CO 0.83 -0.84 0.32 -0.13 -1.32 0.00 0.00 176.35 175.20 1rja s ARG 91 N -2.18 3.84 0.12 1.98 0.52 -1.26 -4.80 118.95 117.17 1rja s ARG 91 Ca 0.23 0.21 -0.35 0.00 -0.52 0.00 0.00 55.73 55.30 1rja s ARG 91 Cb -0.02 -3.25 -0.17 0.00 0.52 0.00 0.00 34.95 32.04 1rja s ARG 91 CO 0.04 0.64 1.20 1.28 0.02 0.00 0.00 175.30 178.48 1rja n LEU 92 N 2.17 1.34 0.00 2.53 7.99 -0.90 -4.48 117.00 125.65 1rja n LEU 92 Ca -0.15 1.13 0.00 0.00 -0.01 0.00 0.00 56.01 56.98 1rja n LEU 92 Cb 0.53 -1.17 0.00 0.00 -0.11 0.00 0.00 43.42 42.67 1rja n LEU 92 CO 0.36 -1.31 0.00 0.00 -1.51 0.00 0.00 177.39 174.93 1rja n ALA 93 N 1.85 2.29 -2.37 -1.18 0.00 -0.97 -4.37 120.51 115.76 1rja n ALA 93 Ca 0.17 0.00 -0.20 0.00 0.00 0.00 0.00 53.44 53.41 1rja n ALA 93 Cb 0.21 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.57 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 -2.00 2.12 0.34 0.00 0.00 -1.21 -4.46 121.76 116.56 1rja s ALA 94 Ca 0.00 -1.72 -0.26 0.00 0.00 0.00 0.00 51.96 49.98 1rja s ALA 94 Cb 0.00 1.03 -0.09 0.00 0.00 0.00 0.00 23.12 24.06 1rja s ALA 94 CO 0.00 -0.46 1.05 -1.25 0.00 0.00 0.00 175.76 175.11 1rja s PRO 95 N -3.83 4.40 0.88 0.00 0.04 -0.29 -1.39 135.00 134.81 1rja s PRO 95 Ca 0.34 1.60 -0.12 0.00 0.04 0.00 0.00 61.00 62.87 1rja s PRO 95 Cb 0.05 -2.83 0.10 0.00 0.04 0.00 0.00 34.50 31.86 1rja s PRO 95 CO 0.16 0.05 0.99 0.00 0.04 0.00 0.00 177.00 178.25 1rja s ARG 97 N -4.19 0.86 0.50 0.00 0.52 -1.23 -5.02 118.95 110.38 1rja s ARG 97 Ca 0.67 -0.27 0.06 0.00 -0.52 0.00 0.00 55.73 55.67 1rja s ARG 97 Cb -0.25 -0.82 0.01 0.00 0.52 0.00 0.00 34.95 34.41 1rja s ARG 97 CO 0.58 0.09 0.32 0.21 0.02 0.00 0.00 175.30 176.52 1rja s LYS 98 N 0.22 2.28 0.00 3.54 2.20 -1.26 -4.40 119.74 122.31 1rja s LYS 98 Ca -0.03 -1.95 0.00 0.00 -0.36 0.00 0.00 55.97 53.63 1rja s LYS 98 Cb -0.08 -2.07 0.00 0.00 -1.51 0.00 0.00 37.83 34.17 1rja s LYS 98 CO 0.00 -0.44 0.00 1.58 -0.36 0.00 0.00 175.35 176.13 1rja n HIS 99 N -1.59 -1.06 -0.56 4.03 -0.00 -1.26 -4.96 115.22 109.83 1rja n HIS 99 Ca -0.02 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.16 1rja n HIS 99 Cb 0.64 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.51 1rja n HIS 99 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89