#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jrl s ASP 2 N 0.00 5.24 -0.11 0.00 1.01 -1.25 -4.75 116.67 116.81 1jrl s ASP 2 Ca 0.00 0.95 0.02 0.00 0.71 0.00 0.00 52.55 54.22 1jrl s ASP 2 Cb 0.00 -1.71 -0.01 0.00 1.01 0.00 0.00 42.92 42.21 1jrl s ASP 2 CO 0.00 -1.43 -0.16 -0.89 0.21 0.00 0.00 175.17 172.90 1jrl s THR 3 N -3.34 2.80 -0.27 -1.27 2.01 -1.26 -0.77 115.64 113.54 1jrl s THR 3 Ca 0.58 -0.77 -0.07 0.00 0.31 0.00 0.00 61.69 61.75 1jrl s THR 3 Cb -0.11 -2.13 -0.01 0.00 0.01 0.00 0.00 72.50 70.26 1jrl s THR 3 CO 0.50 0.54 0.07 -0.22 -0.69 0.00 0.00 174.62 174.82 1jrl s LEU 4 N 0.13 3.62 -0.19 4.42 2.96 0.67 -1.31 118.68 128.98 1jrl s LEU 4 Ca -0.08 -0.47 -0.13 0.00 -0.22 0.00 0.00 54.13 53.23 1jrl s LEU 4 Cb -0.15 -1.89 -0.05 0.00 0.50 0.00 0.00 46.19 44.60 1jrl s LEU 4 CO 0.05 -0.12 0.25 -0.22 -1.32 0.00 0.00 176.35 175.00 1jrl s LEU 5 N 1.55 4.19 -0.36 -0.68 2.96 -0.28 -1.29 118.68 124.77 1jrl s LEU 5 Ca 0.05 0.38 -0.14 0.00 -0.22 0.00 0.00 54.13 54.20 1jrl s LEU 5 Cb -0.16 -2.29 -0.01 0.00 0.50 0.00 0.00 46.19 44.23 1jrl s LEU 5 CO 0.03 0.08 0.26 -0.63 -1.32 0.00 0.00 176.35 174.76 1jrl s ILE 6 N 0.72 5.27 -0.69 6.68 -1.09 0.08 -0.34 121.20 131.83 1jrl s ILE 6 Ca 0.13 -0.36 -0.07 0.00 -2.23 0.00 0.00 60.65 58.13 1jrl s ILE 6 Cb -0.13 -3.78 0.18 0.00 -1.58 0.00 0.00 42.46 37.15 1jrl s ILE 6 CO 0.04 -0.11 0.55 -0.22 -1.23 0.00 0.00 174.94 173.97 1jrl s LEU 7 N 1.71 5.76 0.00 2.97 2.96 0.14 -0.65 118.68 131.56 1jrl s LEU 7 Ca 0.06 -2.77 0.00 0.00 -0.22 0.00 0.00 54.13 51.20 1jrl s LEU 7 Cb -0.18 -1.98 0.00 0.00 0.50 0.00 0.00 46.19 44.53 1jrl s LEU 7 CO 0.10 -0.45 0.00 0.61 -1.32 0.00 0.00 176.35 175.29 1jrl n GLY 8 N 3.70 4.10 0.00 7.98 0.00 -1.26 -1.46 105.19 118.25 1jrl n GLY 8 Ca 0.09 -1.79 0.00 0.00 0.00 0.00 0.00 46.02 44.32 1jrl n GLY 8 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1jrl n ASP 9 N -2.46 0.00 -0.31 1.61 5.68 -1.16 -2.14 116.55 117.76 1jrl n ASP 9 Ca 0.00 0.00 0.15 0.00 -0.50 0.00 0.00 54.79 54.44 1jrl n ASP 9 Cb 0.00 0.00 0.39 0.00 -1.14 0.00 0.00 41.12 40.37 1jrl n ASP 9 CO 0.00 0.00 0.00 0.28 -1.33 0.00 0.00 177.20 176.15 1jrl h SER 10 N 0.00 0.64 -0.03 -1.12 0.02 -1.87 0.08 113.55 111.27 1jrl h SER 10 Ca 0.00 0.07 0.01 0.00 -0.84 0.00 0.00 61.79 61.03 1jrl h SER 10 Cb 0.00 -0.05 -0.00 0.00 0.14 0.00 0.00 62.40 62.49 1jrl h SER 10 CO 0.00 0.25 0.03 -0.07 -1.14 0.00 0.00 176.83 175.90 1jrl h LEU 11 N 0.64 0.00 0.00 5.07 3.38 -1.94 0.11 115.31 122.58 1jrl h LEU 11 Ca 0.52 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 58.34 1jrl h LEU 11 Cb 0.97 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.69 1jrl h LEU 11 CO -0.28 0.00 -1.80 -1.20 0.09 0.00 0.00 178.44 175.25 1jrl n SER 12 N -4.15 1.78 0.11 -0.43 7.64 -0.66 -4.50 113.62 113.42 1jrl n SER 12 Ca -0.02 0.00 -0.01 0.00 1.01 0.00 0.00 58.87 59.85 1jrl n SER 12 Cb 0.12 1.12 0.00 0.00 -1.01 0.00 0.00 64.21 64.44 1jrl n SER 12 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jrl h ALA 13 N 0.88 0.59 -0.18 -0.43 0.00 -0.86 -3.41 119.26 115.85 1jrl h ALA 13 Ca -0.22 -0.63 0.00 0.00 0.00 0.00 0.00 54.91 54.06 1jrl h ALA 13 Cb 1.38 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.06 1jrl h ALA 13 CO 0.01 0.87 0.00 0.41 0.00 0.00 0.00 179.25 180.54 1jrl n GLY 14 N 1.14 0.53 3.63 0.00 0.00 0.37 -4.63 105.19 106.23 1jrl n GLY 14 Ca 0.01 -1.08 -0.41 0.00 0.00 0.00 0.00 46.02 44.53 1jrl n GLY 14 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1jrl s TYR 15 N 0.00 3.26 -1.47 1.61 5.04 -1.22 -4.09 117.35 120.49 1jrl s TYR 15 Ca 0.00 0.90 -0.11 0.00 -2.44 0.00 0.00 57.07 55.42 1jrl s TYR 15 Cb 0.00 -3.02 0.06 0.00 0.35 0.00 0.00 41.96 39.35 1jrl s TYR 15 CO 0.00 -0.43 1.02 0.54 -1.34 0.00 0.00 175.55 175.35 1jrl n ARG 16 N 5.95 -6.20 -3.78 4.97 1.74 -1.26 -4.98 116.66 113.11 1jrl n ARG 16 Ca 0.03 0.67 -0.09 0.00 -0.77 0.00 0.00 57.85 57.68 1jrl n ARG 16 Cb 0.48 -5.59 -0.06 0.00 -1.02 0.00 0.00 32.46 26.27 1jrl n ARG 16 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1jrl s MET 17 N -6.47 0.95 0.87 5.56 0.23 -1.26 -5.07 119.30 114.10 1jrl s MET 17 Ca 0.59 -0.87 -0.12 0.00 -1.03 0.00 0.00 55.69 54.26 1jrl s MET 17 Cb -0.29 0.40 0.11 0.00 -1.53 0.00 0.00 34.83 33.52 1jrl s MET 17 CO 0.80 -0.34 1.11 -1.54 -2.03 0.00 0.00 175.02 173.03 1jrl s SER 18 N -2.85 3.88 0.28 -1.18 1.04 -1.26 -4.83 113.70 108.78 1jrl s SER 18 Ca 0.05 1.16 -0.03 0.00 0.48 0.00 0.00 55.95 57.61 1jrl s SER 18 Cb 0.04 -1.82 0.38 0.00 0.10 0.00 0.00 66.02 64.71 1jrl s SER 18 CO -0.11 -2.34 1.94 0.00 0.98 0.00 0.00 173.24 173.72 1jrl h ALA 19 N -1.35 1.35 0.00 5.32 0.00 -1.94 -2.00 119.26 120.64 1jrl h ALA 19 Ca -0.49 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.35 1jrl h ALA 19 Cb 1.30 -0.35 0.00 0.00 0.00 0.00 0.00 17.79 18.74 1jrl h ALA 19 CO 0.60 0.59 0.00 0.66 0.00 0.00 0.00 179.25 181.10 1jrl h SER 20 N 1.18 0.00 0.81 0.00 4.64 -1.94 -2.66 113.55 115.58 1jrl h SER 20 Ca 0.31 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.63 1jrl h SER 20 Cb -0.11 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 61.98 1jrl h SER 20 CO -0.06 0.00 -1.20 0.00 -0.87 0.00 0.00 176.83 174.70 1jrl n ALA 21 N -1.93 2.56 -1.77 5.18 0.00 -0.77 -4.64 120.51 119.14 1jrl n ALA 21 Ca 0.01 -0.29 -0.36 0.00 0.00 0.00 0.00 53.44 52.79 1jrl n ALA 21 Cb 0.22 -1.04 -0.00 0.00 0.00 0.00 0.00 19.45 18.63 1jrl n ALA 21 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1jrl s ALA 22 N -3.38 2.83 0.44 0.00 0.00 -1.00 -4.80 121.76 115.86 1jrl s ALA 22 Ca -0.02 0.88 0.18 0.00 0.00 0.00 0.00 51.96 53.00 1jrl s ALA 22 Cb 0.10 -3.37 1.12 0.00 0.00 0.00 0.00 23.12 20.97 1jrl s ALA 22 CO 0.81 -0.71 1.91 0.11 0.00 0.00 0.00 175.76 177.89 1jrl h TRP 23 N 1.62 0.42 -0.16 0.00 5.08 -1.82 -2.02 115.95 119.07 1jrl h TRP 23 Ca -0.50 0.01 -0.02 0.00 1.08 0.00 0.00 58.89 59.46 1jrl h TRP 23 Cb 1.25 -0.13 -0.01 0.00 -3.00 0.00 0.00 29.16 27.27 1jrl h TRP 23 CO 0.52 0.14 -0.01 -1.35 -1.28 0.00 0.00 178.44 176.47 1jrl h PRO 24 N 0.35 0.22 -0.25 0.12 0.11 -1.90 0.12 132.00 130.77 1jrl h PRO 24 Ca 0.38 -0.03 -0.19 0.00 0.11 0.00 0.00 66.00 66.27 1jrl h PRO 24 Cb 0.99 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.06 1jrl h PRO 24 CO -0.11 0.26 -0.60 0.00 -0.21 0.00 0.00 178.00 177.34 1jrl h ALA 25 N 1.78 0.47 -0.53 -0.75 0.00 -1.59 -1.06 119.26 117.58 1jrl h ALA 25 Ca 0.05 -0.53 -0.10 0.00 0.00 0.00 0.00 54.91 54.33 1jrl h ALA 25 Cb 0.17 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1jrl h ALA 25 CO 0.00 0.69 -0.06 -0.07 0.00 0.00 0.00 179.25 179.81 1jrl h LEU 26 N 0.61 0.95 -0.36 0.00 3.38 -1.29 -0.64 115.31 117.94 1jrl h LEU 26 Ca 0.00 -0.28 -0.05 0.00 0.09 0.00 0.00 57.88 57.64 1jrl h LEU 26 Cb 1.20 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.68 1jrl h LEU 26 CO 0.13 1.03 0.05 0.25 0.09 0.00 0.00 178.44 179.99 1jrl h LEU 27 N 0.87 0.59 -0.90 1.67 5.85 -0.70 0.21 115.31 122.91 1jrl h LEU 27 Ca 0.15 -0.27 0.05 0.00 0.84 0.00 0.00 57.88 58.64 1jrl h LEU 27 Cb 0.59 -0.16 -0.06 0.00 0.37 0.00 0.00 40.66 41.41 1jrl h LEU 27 CO 0.04 0.71 0.57 -1.13 -0.34 0.00 0.00 178.44 178.29 1jrl h ASN 28 N 0.45 0.93 -0.28 1.25 -0.73 -0.93 0.21 115.58 116.48 1jrl h ASN 28 Ca 0.11 0.00 -0.03 0.00 1.87 0.00 0.00 56.30 58.26 1jrl h ASN 28 Cb 0.38 -0.20 -0.01 0.00 0.27 0.00 0.00 38.32 38.77 1jrl h ASN 28 CO 0.01 0.62 0.08 0.44 -0.37 0.00 0.00 177.43 178.20 1jrl h ASP 29 N 1.08 0.42 0.08 1.15 3.32 -0.78 -2.91 116.42 118.78 1jrl h ASP 29 Ca 0.37 -0.22 -0.05 0.00 0.02 0.00 0.00 57.03 57.15 1jrl h ASP 29 Cb 0.08 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 39.51 1jrl h ASP 29 CO -0.14 0.53 -0.16 0.50 -1.72 0.00 0.00 179.24 178.25 1jrl h LYS 30 N 0.29 0.17 0.00 3.56 3.64 -0.10 -3.47 116.57 120.66 1jrl h LYS 30 Ca 0.09 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.43 1jrl h LYS 30 Cb 0.27 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.07 1jrl h LYS 30 CO -0.00 0.33 0.00 0.91 -2.27 0.00 0.00 179.45 178.42 1jrl n TRP 31 N -4.28 -0.73 0.00 1.91 8.01 0.66 -5.07 117.44 117.95 1jrl n TRP 31 Ca -0.01 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.18 1jrl n TRP 31 Cb 0.27 0.00 0.00 0.00 -2.01 0.00 0.00 31.31 29.57 1jrl n TRP 31 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 177.69 175.55 1jrl n SER 33 N -0.71 0.00 -0.05 -0.99 3.41 -1.26 -3.40 113.62 110.63 1jrl n SER 33 Ca 0.00 0.00 -0.19 0.00 -0.26 0.00 0.00 58.87 58.42 1jrl n SER 33 Cb 0.00 -0.02 -0.13 0.00 -0.26 0.00 0.00 64.21 63.79 1jrl n SER 33 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 1jrl n LYS 34 N -0.05 0.71 -3.76 4.33 3.00 -1.26 -4.61 118.16 116.53 1jrl n LYS 34 Ca 0.00 0.22 -0.15 0.00 -0.00 0.00 0.00 58.31 58.38 1jrl n LYS 34 Cb 0.00 -1.64 -0.15 0.00 0.00 0.00 0.00 35.03 33.23 1jrl n LYS 34 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.40 178.39 1jrl s THR 35 N -2.55 -0.06 -0.18 3.15 2.01 -1.22 -3.84 115.64 112.96 1jrl s THR 35 Ca -0.25 0.21 -0.22 0.00 0.31 0.00 0.00 61.69 61.74 1jrl s THR 35 Cb 0.07 -0.15 -0.02 0.00 0.01 0.00 0.00 72.50 72.41 1jrl s THR 35 CO 0.72 0.09 0.67 -0.55 -0.69 0.00 0.00 174.62 174.86 1jrl s SER 36 N 1.15 6.77 -0.39 3.53 0.15 0.05 -4.83 113.70 120.14 1jrl s SER 36 Ca -0.09 0.93 -0.12 0.00 0.70 0.00 0.00 55.95 57.38 1jrl s SER 36 Cb -0.12 -2.37 0.03 0.00 -1.71 0.00 0.00 66.02 61.85 1jrl s SER 36 CO -0.04 -0.28 0.23 -0.69 1.20 0.00 0.00 173.24 173.67 1jrl s VAL 37 N 1.82 4.69 -0.31 4.45 1.01 -1.26 -0.24 120.40 130.57 1jrl s VAL 37 Ca 0.31 -0.89 -0.11 0.00 0.00 0.00 0.00 61.98 61.30 1jrl s VAL 37 Cb -0.16 -3.65 -0.03 0.00 0.00 0.00 0.00 36.38 32.54 1jrl s VAL 37 CO 0.11 -0.29 0.19 -0.69 0.00 0.00 0.00 175.10 174.43 1jrl s VAL 38 N 1.57 5.07 -0.47 2.92 1.01 -0.41 -4.83 120.40 125.26 1jrl s VAL 38 Ca 0.03 -0.13 -0.22 0.00 0.00 0.00 0.00 61.98 61.66 1jrl s VAL 38 Cb -0.20 -3.52 0.03 0.00 0.00 0.00 0.00 36.38 32.70 1jrl s VAL 38 CO 0.07 0.12 0.76 0.21 0.00 0.00 0.00 175.10 176.26 1jrl s ASN 39 N 1.70 6.36 -0.44 3.32 3.84 -1.26 -0.75 114.94 127.71 1jrl s ASN 39 Ca 0.06 -0.30 0.04 0.00 0.21 0.00 0.00 52.86 52.86 1jrl s ASN 39 Cb -0.17 -2.37 0.45 0.00 -0.55 0.00 0.00 41.25 38.62 1jrl s ASN 39 CO 0.09 -0.94 1.51 0.00 -2.79 0.00 0.00 177.10 174.97 1jrl n ALA 40 N 6.68 5.52 -2.77 1.71 0.00 0.17 -4.96 120.51 126.86 1jrl n ALA 40 Ca 0.00 -3.69 -0.33 0.00 0.00 0.00 0.00 53.44 49.42 1jrl n ALA 40 Cb 0.48 -0.87 -0.05 0.00 0.00 0.00 0.00 19.45 19.00 1jrl n ALA 40 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1jrl s SER 41 N -2.93 6.46 -0.04 0.00 0.01 -1.22 -4.17 113.70 111.83 1jrl s SER 41 Ca 0.56 0.50 0.00 0.00 1.31 0.00 0.00 55.95 58.33 1jrl s SER 41 Cb 0.45 -2.06 0.03 0.00 0.21 0.00 0.00 66.02 64.64 1jrl s SER 41 CO 0.01 0.19 -0.00 -0.63 0.41 0.00 0.00 173.24 173.22 1jrl s ILE 42 N -1.43 0.21 0.28 1.44 1.01 -0.91 -4.67 121.20 117.14 1jrl s ILE 42 Ca 0.32 0.09 -0.30 0.00 0.00 0.00 0.00 60.65 60.76 1jrl s ILE 42 Cb -0.13 -0.32 -0.12 0.00 0.01 0.00 0.00 42.46 41.90 1jrl s ILE 42 CO 0.21 0.17 1.46 -1.20 0.00 0.00 0.00 174.94 175.57 1jrl n SER 43 N 4.29 3.20 0.00 3.58 7.64 -1.26 -2.22 113.62 128.85 1jrl n SER 43 Ca -0.23 1.16 0.00 0.00 1.01 0.00 0.00 58.87 60.81 1jrl n SER 43 Cb 0.50 -1.51 0.00 0.00 -1.01 0.00 0.00 64.21 62.20 1jrl n SER 43 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1jrl n GLY 44 N 1.82 2.25 3.75 0.23 0.00 -1.26 -4.80 105.19 107.18 1jrl n GLY 44 Ca 0.09 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.69 1jrl n GLY 44 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jrl n ASP 45 N 0.00 3.92 -4.92 1.61 9.92 -0.94 -4.93 116.55 121.21 1jrl n ASP 45 Ca 0.00 1.16 -0.21 0.00 -0.53 0.00 0.00 54.79 55.21 1jrl n ASP 45 Cb 0.00 -1.61 0.05 0.00 -0.64 0.00 0.00 41.12 38.92 1jrl n ASP 45 CO 0.00 0.00 0.00 0.42 0.13 0.00 0.00 177.20 177.75 1jrl s THR 46 N -0.15 2.55 0.35 -3.53 -4.23 -1.26 -4.52 115.64 104.85 1jrl s THR 46 Ca 0.62 -0.70 0.02 0.00 -1.18 0.00 0.00 61.69 60.46 1jrl s THR 46 Cb -0.48 -2.85 0.26 0.00 1.34 0.00 0.00 72.50 70.76 1jrl s THR 46 CO 0.51 0.00 2.01 0.77 -0.54 0.00 0.00 174.62 177.37 1jrl h SER 47 N -0.00 0.71 -0.62 3.99 4.64 -1.90 -1.80 113.55 118.57 1jrl h SER 47 Ca -0.40 -0.02 -0.06 0.00 -0.47 0.00 0.00 61.79 60.84 1jrl h SER 47 Cb 1.29 -0.18 -0.03 0.00 -0.31 0.00 0.00 62.40 63.18 1jrl h SER 47 CO 0.48 0.52 0.17 -0.61 -0.87 0.00 0.00 176.83 176.52 1jrl h GLN 48 N 0.84 0.97 -0.21 4.77 4.15 -1.93 -0.15 115.11 123.55 1jrl h GLN 48 Ca 0.22 -0.22 -0.08 0.00 0.77 0.00 0.00 58.65 59.34 1jrl h GLN 48 Cb -0.09 -0.13 -0.01 0.00 0.21 0.00 0.00 27.48 27.46 1jrl h GLN 48 CO -0.05 0.88 -0.21 1.96 -1.93 0.00 0.00 178.83 179.48 1jrl h GLN 49 N 0.89 0.38 -0.25 1.69 4.20 -1.78 -0.80 115.11 119.45 1jrl h GLN 49 Ca 0.20 -0.12 -0.12 0.00 0.06 0.00 0.00 58.65 58.66 1jrl h GLN 49 Cb 0.33 -0.03 -0.00 0.00 0.30 0.00 0.00 27.48 28.07 1jrl h GLN 49 CO -0.00 0.57 -0.31 0.78 -0.67 0.00 0.00 178.83 179.20 1jrl h GLY 50 N 0.96 0.71 1.33 3.46 0.00 -0.92 -2.94 103.07 105.67 1jrl h GLY 50 Ca 0.06 -0.76 -0.01 0.00 0.00 0.00 0.00 47.33 46.62 1jrl h GLY 50 CO 0.04 0.69 0.38 -2.00 0.00 0.00 0.00 176.54 175.65 1jrl h LEU 51 N 0.36 0.78 -1.50 3.11 5.85 -0.72 -1.49 115.31 121.70 1jrl h LEU 51 Ca 0.03 -0.05 -0.03 0.00 0.84 0.00 0.00 57.88 58.68 1jrl h LEU 51 Cb 0.89 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 41.71 1jrl h LEU 51 CO 0.07 0.61 0.01 0.00 -0.34 0.00 0.00 178.44 178.80 1jrl h ALA 52 N 1.52 1.60 0.00 1.25 0.00 -1.01 -2.71 119.26 119.91 1jrl h ALA 52 Ca 0.23 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1jrl h ALA 52 Cb -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.67 1jrl h ALA 52 CO -0.04 0.30 -0.72 0.54 0.00 0.00 0.00 179.25 179.33 1jrl n ARG 53 N -4.36 0.23 0.01 0.00 1.74 -0.73 -4.54 116.66 109.01 1jrl n ARG 53 Ca 0.00 0.04 -0.10 0.00 -0.77 0.00 0.00 57.85 57.02 1jrl n ARG 53 Cb 0.19 -1.62 -0.04 0.00 -1.02 0.00 0.00 32.46 29.96 1jrl n ARG 53 CO 0.00 0.00 0.00 1.25 -1.52 0.00 0.00 177.63 177.36 1jrl h LEU 54 N 0.00 -0.21 -0.49 0.55 5.85 -0.96 -2.90 115.31 117.14 1jrl h LEU 54 Ca 0.00 0.05 0.10 0.00 0.84 0.00 0.00 57.88 58.86 1jrl h LEU 54 Cb 0.69 0.11 -0.09 0.00 0.37 0.00 0.00 40.66 41.74 1jrl h LEU 54 CO 0.00 -0.09 -0.08 -0.65 -0.34 0.00 0.00 178.44 177.27 1jrl h PRO 55 N -0.08 0.03 -0.58 5.25 0.11 -1.80 0.08 132.00 135.02 1jrl h PRO 55 Ca 0.06 -0.00 -0.06 0.00 0.11 0.00 0.00 66.00 66.11 1jrl h PRO 55 Cb 0.16 -0.01 -0.03 0.00 0.11 0.00 0.00 31.00 31.24 1jrl h PRO 55 CO -0.13 0.02 0.12 0.00 -0.21 0.00 0.00 178.00 177.80 1jrl h ALA 56 N 1.48 1.13 -0.39 -0.75 0.00 -1.87 -2.08 119.26 116.79 1jrl h ALA 56 Ca 0.24 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 1jrl h ALA 56 Cb 0.37 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1jrl h ALA 56 CO -0.48 0.58 0.06 -0.07 0.00 0.00 0.00 179.25 179.34 1jrl h LEU 57 N 0.86 0.62 -0.62 0.00 3.38 -1.08 0.17 115.31 118.63 1jrl h LEU 57 Ca 0.18 -0.26 -0.06 0.00 0.09 0.00 0.00 57.88 57.83 1jrl h LEU 57 Cb 0.34 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 40.90 1jrl h LEU 57 CO 0.00 0.72 0.14 -0.07 0.09 0.00 0.00 178.44 179.33 1jrl h LEU 58 N 0.49 0.95 -0.39 1.67 3.38 -0.88 0.82 115.31 121.35 1jrl h LEU 58 Ca 0.12 -0.24 -0.12 0.00 0.09 0.00 0.00 57.88 57.73 1jrl h LEU 58 Cb 0.37 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 1jrl h LEU 58 CO 0.01 0.94 -0.23 0.50 0.09 0.00 0.00 178.44 179.75 1jrl h LYS 59 N 0.92 0.85 -0.05 1.13 3.64 -1.26 0.31 116.57 122.10 1jrl h LYS 59 Ca 0.19 -0.39 -0.25 0.00 -1.27 0.00 0.00 60.65 58.93 1jrl h LYS 59 Cb 0.37 -0.01 0.02 0.00 -0.41 0.00 0.00 32.23 32.19 1jrl h LYS 59 CO 0.00 1.03 -0.95 0.37 -2.27 0.00 0.00 179.45 177.63 1jrl h GLN 60 N 0.65 0.72 0.00 1.90 5.75 -0.84 -3.37 115.11 119.93 1jrl h GLN 60 Ca 0.08 -0.70 0.00 0.00 -0.15 0.00 0.00 58.65 57.88 1jrl h GLN 60 Cb 0.80 0.18 0.00 0.00 1.07 0.00 0.00 27.48 29.53 1jrl h GLN 60 CO 0.07 1.29 -1.71 0.72 -2.65 0.00 0.00 178.83 176.55 1jrl n HIS 61 N -3.87 0.00 -4.15 3.99 8.25 0.27 -5.01 115.22 114.70 1jrl n HIS 61 Ca -0.10 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 56.93 1jrl n HIS 61 Cb 0.84 -0.36 -0.01 0.00 1.12 0.00 0.00 29.99 31.58 1jrl n HIS 61 CO 0.00 0.00 0.00 1.04 0.64 0.00 0.00 176.34 178.02 1jrl n GLN 62 N -2.04 -0.41 -2.03 -0.41 6.02 0.10 -4.87 117.38 113.73 1jrl n GLN 62 Ca -0.02 0.07 -0.34 0.00 -0.01 0.00 0.00 57.00 56.70 1jrl n GLN 62 Cb 0.49 -2.76 0.02 0.00 1.02 0.00 0.00 30.24 29.01 1jrl n GLN 62 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 177.06 174.80 1jrl s PRO 63 N -7.46 3.12 -0.03 -1.09 0.04 -1.26 -4.77 135.00 123.54 1jrl s PRO 63 Ca 0.37 1.48 0.11 0.00 0.04 0.00 0.00 61.00 62.99 1jrl s PRO 63 Cb -0.21 -1.99 -0.23 0.00 0.04 0.00 0.00 34.50 32.12 1jrl s PRO 63 CO 0.98 -1.01 0.70 -0.09 0.04 0.00 0.00 177.00 177.62 1jrl h ARG 64 N 0.63 0.02 -4.70 4.56 2.43 -1.54 -3.40 114.38 112.39 1jrl h ARG 64 Ca -0.48 -0.04 -0.31 0.00 -0.81 0.00 0.00 59.98 58.34 1jrl h ARG 64 Cb 1.25 0.01 -0.22 0.00 -0.42 0.00 0.00 29.97 30.59 1jrl h ARG 64 CO 0.56 0.59 -0.75 -1.58 -1.51 0.00 0.00 179.97 177.29 1jrl s TRP 65 N -2.61 0.76 -0.16 2.20 0.51 -1.16 -0.04 118.94 118.45 1jrl s TRP 65 Ca -0.05 -0.45 -0.02 0.00 -2.12 0.00 0.00 56.10 53.45 1jrl s TRP 65 Cb 0.08 -0.45 0.05 0.00 -0.81 0.00 0.00 33.47 32.34 1jrl s TRP 65 CO 0.82 -0.05 0.02 0.08 -0.51 0.00 0.00 176.95 177.31 1jrl s VAL 66 N -1.23 0.52 -0.29 4.03 1.01 -0.40 -1.13 120.40 122.91 1jrl s VAL 66 Ca -0.07 -0.36 -0.25 0.00 0.00 0.00 0.00 61.98 61.29 1jrl s VAL 66 Cb -0.09 -0.90 0.00 0.00 0.00 0.00 0.00 36.38 35.39 1jrl s VAL 66 CO 0.01 -0.05 0.87 -0.22 0.00 0.00 0.00 175.10 175.71 1jrl s LEU 67 N 1.88 4.06 -0.32 3.92 2.96 0.54 -0.46 118.68 131.25 1jrl s LEU 67 Ca 0.01 0.88 -0.13 0.00 -0.22 0.00 0.00 54.13 54.68 1jrl s LEU 67 Cb -0.16 -3.23 -0.03 0.00 0.50 0.00 0.00 46.19 43.28 1jrl s LEU 67 CO -0.07 -0.65 0.24 -0.69 -1.32 0.00 0.00 176.35 173.86 1jrl s VAL 68 N 3.09 5.28 -0.55 1.68 1.01 0.40 -0.69 120.40 130.63 1jrl s VAL 68 Ca 0.36 -0.07 0.05 0.00 0.00 0.00 0.00 61.98 62.32 1jrl s VAL 68 Cb -0.14 -3.67 0.17 0.00 0.00 0.00 0.00 36.38 32.74 1jrl s VAL 68 CO 0.11 0.06 0.42 1.21 0.00 0.00 0.00 175.10 176.91 1jrl n GLU 69 N 5.12 0.97 -3.89 2.72 0.00 -0.54 -2.02 120.64 123.00 1jrl n GLU 69 Ca -0.13 -3.79 -0.09 0.00 0.00 0.00 0.00 57.16 53.16 1jrl n GLU 69 Cb 0.50 -1.95 -0.07 0.00 0.00 0.00 0.00 31.44 29.92 1jrl n GLU 69 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.13 176.62 1jrl s LEU 70 N -0.68 1.42 0.00 4.31 1.43 -1.26 -3.01 118.68 120.88 1jrl s LEU 70 Ca 0.29 -0.71 0.00 0.00 -1.03 0.00 0.00 54.13 52.68 1jrl s LEU 70 Cb 0.01 1.00 0.00 0.00 0.03 0.00 0.00 46.19 47.23 1jrl s LEU 70 CO -0.18 -0.75 0.00 0.61 0.23 0.00 0.00 176.35 176.26 1jrl n GLY 71 N -0.08 1.01 0.28 -3.19 0.00 -1.26 -4.90 105.19 97.05 1jrl n GLY 71 Ca -0.14 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.02 1jrl n GLY 71 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1jrl h GLY 72 N 0.00 0.00 0.10 -0.02 0.00 -1.92 -2.17 103.07 99.06 1jrl h GLY 72 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1jrl h GLY 72 CO 0.00 0.00 -0.45 0.70 0.00 0.00 0.00 176.54 176.79 1jrl n ASN 73 N -3.92 1.13 -0.12 0.19 5.03 -1.26 -4.43 115.26 111.88 1jrl n ASN 73 Ca -0.03 -0.91 -0.09 0.00 0.87 0.00 0.00 54.58 54.42 1jrl n ASN 73 Cb 0.12 0.34 -0.01 0.00 -1.02 0.00 0.00 39.78 39.21 1jrl n ASN 73 CO 0.00 0.00 0.00 0.44 -1.83 0.00 0.00 177.26 175.87 1jrl h ASP 74 N 1.08 0.50 -0.03 6.41 5.19 -1.71 -3.02 116.42 124.83 1jrl h ASP 74 Ca 0.00 -0.16 0.04 0.00 -0.62 0.00 0.00 57.03 56.29 1jrl h ASP 74 Cb 0.56 -0.13 -0.05 0.00 0.18 0.00 0.00 39.33 39.89 1jrl h ASP 74 CO 0.00 0.52 -0.33 1.23 -3.12 0.00 0.00 179.24 177.54 1jrl h GLY 75 N 0.44 -0.54 2.00 2.75 0.00 -1.75 -1.33 103.07 104.64 1jrl h GLY 75 Ca 0.12 0.41 0.00 0.00 0.00 0.00 0.00 47.33 47.86 1jrl h GLY 75 CO -0.01 -0.23 0.00 -2.00 0.00 0.00 0.00 176.54 174.30 1jrl h LEU 76 N -0.47 0.00 -1.59 3.11 5.85 -1.85 -2.32 115.31 118.03 1jrl h LEU 76 Ca 0.07 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.79 1jrl h LEU 76 Cb 0.57 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.60 1jrl h LEU 76 CO -0.29 0.00 0.00 0.54 -0.34 0.00 0.00 178.44 178.35 1jrl n ARG 77 N -2.92 2.04 -0.82 1.25 5.12 -0.58 -4.92 116.66 115.83 1jrl n ARG 77 Ca -0.01 -1.53 0.00 0.00 -1.93 0.00 0.00 57.85 54.38 1jrl n ARG 77 Cb 0.18 -1.36 0.00 0.00 -1.16 0.00 0.00 32.46 30.12 1jrl n ARG 77 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1jrl n GLY 78 N 1.13 0.55 3.77 -0.13 0.00 -0.87 -5.05 105.19 104.59 1jrl n GLY 78 Ca 0.14 -0.33 -0.38 0.00 0.00 0.00 0.00 46.02 45.45 1jrl n GLY 78 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1jrl s PHE 79 N -2.00 3.62 0.50 1.61 0.08 -0.74 -5.04 117.98 116.01 1jrl s PHE 79 Ca 0.00 0.94 -0.13 0.00 0.12 0.00 0.00 56.93 57.86 1jrl s PHE 79 Cb 0.00 -2.43 -0.06 0.00 -0.57 0.00 0.00 43.02 39.96 1jrl s PHE 79 CO 0.00 0.40 0.91 -0.65 -0.10 0.00 0.00 175.22 175.78 1jrl s GLN 80 N -0.21 3.81 0.36 0.44 -1.52 -1.26 -4.33 119.66 116.94 1jrl s GLN 80 Ca 0.25 0.72 0.12 0.00 -1.95 0.00 0.00 55.36 54.49 1jrl s GLN 80 Cb -0.16 -2.22 0.92 0.00 -0.22 0.00 0.00 33.01 31.33 1jrl s GLN 80 CO 0.12 -0.25 1.80 -1.35 -0.25 0.00 0.00 175.29 175.36 1jrl h PRO 81 N 0.76 0.57 -0.41 2.91 0.11 -1.95 1.00 132.00 134.99 1jrl h PRO 81 Ca -0.46 -0.03 -0.03 0.00 0.11 0.00 0.00 66.00 65.58 1jrl h PRO 81 Cb 1.19 -0.13 -0.02 0.00 0.11 0.00 0.00 31.00 32.15 1jrl h PRO 81 CO 0.62 0.37 0.12 0.37 -0.21 0.00 0.00 178.00 179.27 1jrl h GLN 82 N 0.58 0.60 -0.20 1.05 4.15 -1.95 -0.07 115.11 119.27 1jrl h GLN 82 Ca 0.55 -0.09 -0.19 0.00 0.77 0.00 0.00 58.65 59.69 1jrl h GLN 82 Cb 1.11 -0.10 0.01 0.00 0.21 0.00 0.00 27.48 28.70 1jrl h GLN 82 CO -0.31 0.53 -0.62 1.96 -1.93 0.00 0.00 178.83 178.46 1jrl h GLN 83 N 0.59 0.78 -0.71 1.69 4.20 -1.19 -2.30 115.11 118.17 1jrl h GLN 83 Ca 0.14 -0.57 -0.03 0.00 0.06 0.00 0.00 58.65 58.25 1jrl h GLN 83 Cb 0.20 0.10 -0.03 0.00 0.30 0.00 0.00 27.48 28.04 1jrl h GLN 83 CO -0.01 1.19 0.33 1.15 -0.67 0.00 0.00 178.83 180.82 1jrl h THR 84 N 0.52 1.24 -0.02 -0.54 2.02 -1.00 -1.58 112.91 113.55 1jrl h THR 84 Ca -0.02 -0.68 0.00 0.00 0.77 0.00 0.00 66.41 66.48 1jrl h THR 84 Cb 1.25 0.38 -0.00 0.00 -1.74 0.00 0.00 68.15 68.03 1jrl h THR 84 CO 0.13 0.28 0.01 -0.08 0.37 0.00 0.00 175.52 176.24 1jrl h GLU 85 N 0.99 0.03 -0.77 6.66 4.81 -0.95 -1.07 114.58 124.28 1jrl h GLU 85 Ca 0.24 -0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 59.43 1jrl h GLU 85 Cb 0.14 -0.01 -0.03 0.00 0.63 0.00 0.00 28.75 29.48 1jrl h GLU 85 CO -0.03 0.02 0.31 0.37 -0.73 0.00 0.00 179.01 178.95 1jrl h GLN 86 N 0.03 1.13 -0.30 1.92 5.75 -1.25 0.13 115.11 122.53 1jrl h GLN 86 Ca 0.01 -0.20 -0.03 0.00 -0.15 0.00 0.00 58.65 58.29 1jrl h GLN 86 Cb -0.00 -0.19 -0.01 0.00 1.07 0.00 0.00 27.48 28.35 1jrl h GLN 86 CO -0.00 0.91 0.08 1.15 -2.65 0.00 0.00 178.83 178.32 1jrl h THR 87 N 1.11 1.21 -0.45 2.39 2.02 -1.08 -0.55 112.91 117.56 1jrl h THR 87 Ca 0.26 -0.69 -0.09 0.00 0.77 0.00 0.00 66.41 66.66 1jrl h THR 87 Cb 0.20 1.10 -0.02 0.00 -1.74 0.00 0.00 68.15 67.69 1jrl h THR 87 CO -0.02 0.23 -0.09 -0.07 0.37 0.00 0.00 175.52 175.93 1jrl h LEU 88 N 0.32 0.80 -0.62 2.58 3.38 -0.99 -1.04 115.31 119.74 1jrl h LEU 88 Ca 0.09 -0.23 0.03 0.00 0.09 0.00 0.00 57.88 57.86 1jrl h LEU 88 Cb 0.27 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 40.76 1jrl h LEU 88 CO -0.00 0.92 0.37 -0.09 0.09 0.00 0.00 178.44 179.73 1jrl h ARG 89 N 0.73 0.71 -0.57 1.13 2.43 -0.37 -0.35 114.38 118.09 1jrl h ARG 89 Ca 0.13 -0.04 -0.04 0.00 -0.81 0.00 0.00 59.98 59.21 1jrl h ARG 89 Cb 0.58 -0.16 -0.02 0.00 -0.42 0.00 0.00 29.97 29.95 1jrl h ARG 89 CO 0.04 0.47 0.19 0.37 -1.51 0.00 0.00 179.97 179.52 1jrl h GLN 90 N 0.73 0.89 -0.30 0.20 5.75 -0.63 -0.20 115.11 121.55 1jrl h GLN 90 Ca 0.25 -0.19 0.02 0.00 -0.15 0.00 0.00 58.65 58.58 1jrl h GLN 90 Cb 0.04 -0.13 -0.02 0.00 1.07 0.00 0.00 27.48 28.43 1jrl h GLN 90 CO -0.11 0.79 0.16 0.82 -2.65 0.00 0.00 178.83 177.84 1jrl h ILE 91 N 0.80 1.00 -0.85 2.39 2.04 -0.62 0.14 117.51 122.42 1jrl h ILE 91 Ca 0.19 -0.11 -0.03 0.00 1.00 0.00 0.00 64.86 65.91 1jrl h ILE 91 Cb 0.27 0.65 -0.04 0.00 -0.74 0.00 0.00 36.82 36.96 1jrl h ILE 91 CO -0.01 0.06 0.43 -0.07 0.00 0.00 0.00 178.15 178.56 1jrl h LEU 92 N 0.32 1.10 -0.10 1.44 3.38 -0.79 0.02 115.31 120.68 1jrl h LEU 92 Ca 0.12 -0.12 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 1jrl h LEU 92 Cb 0.03 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.49 1jrl h LEU 92 CO -0.08 0.91 0.05 1.56 0.09 0.00 0.00 178.44 180.97 1jrl h GLN 93 N 1.21 0.15 -0.73 1.13 4.20 -0.41 -1.50 115.11 119.15 1jrl h GLN 93 Ca 0.30 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.99 1jrl h GLN 93 Cb 0.09 -0.03 -0.04 0.00 0.30 0.00 0.00 27.48 27.81 1jrl h GLN 93 CO -0.04 0.22 0.46 -0.44 -0.67 0.00 0.00 178.83 178.36 1jrl h ASP 94 N 0.03 0.86 -0.27 1.46 5.19 -0.38 -0.32 116.42 122.99 1jrl h ASP 94 Ca 0.03 -0.05 -0.01 0.00 -0.62 0.00 0.00 57.03 56.39 1jrl h ASP 94 Cb 0.12 -0.22 -0.01 0.00 0.18 0.00 0.00 39.33 39.40 1jrl h ASP 94 CO -0.00 0.65 0.15 0.58 -3.12 0.00 0.00 179.24 177.50 1jrl h VAL 95 N 1.00 1.12 -0.66 -1.35 2.07 -0.85 -2.15 116.25 115.43 1jrl h VAL 95 Ca 0.26 -0.32 -0.05 0.00 0.82 0.00 0.00 66.70 67.42 1jrl h VAL 95 Cb -0.07 0.84 -0.03 0.00 -1.52 0.00 0.00 31.29 30.51 1jrl h VAL 95 CO -0.05 0.12 0.23 0.11 0.02 0.00 0.00 177.57 178.00 1jrl h LYS 96 N 0.33 1.00 0.00 1.57 1.57 -0.98 -2.03 116.57 118.03 1jrl h LYS 96 Ca 0.10 -0.20 0.00 0.00 -1.87 0.00 0.00 60.65 58.68 1jrl h LYS 96 Cb 0.06 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.22 1jrl h LYS 96 CO -0.02 0.86 0.00 0.00 -0.57 0.00 0.00 179.45 179.72 1jrl h ALA 97 N 1.10 1.00 -0.47 3.86 0.00 -0.83 0.79 119.26 124.70 1jrl h ALA 97 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.13 1jrl h ALA 97 Cb 0.25 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.04 1jrl h ALA 97 CO -0.01 0.00 0.00 0.00 0.00 0.00 0.00 179.25 179.24 1jrl n ALA 98 N -2.06 2.77 -3.28 0.00 0.00 -0.82 -4.91 120.51 112.22 1jrl n ALA 98 Ca -0.02 -1.03 -0.23 0.00 0.00 0.00 0.00 53.44 52.16 1jrl n ALA 98 Cb 0.15 -1.00 0.05 0.00 0.00 0.00 0.00 19.45 18.65 1jrl n ALA 98 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1jrl n ASN 99 N 0.80 -6.06 -4.47 0.00 3.02 0.27 -4.95 115.26 103.88 1jrl n ASN 99 Ca 0.18 -0.40 -0.25 0.00 -0.03 0.00 0.00 54.58 54.07 1jrl n ASN 99 Cb 0.59 -4.85 -0.10 0.00 -0.61 0.00 0.00 39.78 34.81 1jrl n ASN 99 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1jrl s ALA 100 N -3.22 2.71 -0.31 5.41 0.00 -0.89 -4.87 121.76 120.58 1jrl s ALA 100 Ca 0.42 -1.75 -0.13 0.00 0.00 0.00 0.00 51.96 50.50 1jrl s ALA 100 Cb -0.19 -0.35 -0.03 0.00 0.00 0.00 0.00 23.12 22.55 1jrl s ALA 100 CO 0.52 0.35 0.26 -1.21 0.00 0.00 0.00 175.76 175.68 1jrl s GLU 101 N -3.16 3.71 0.11 0.00 2.02 0.94 -3.84 118.70 118.47 1jrl s GLU 101 Ca 0.26 -0.42 -0.30 0.00 0.02 0.00 0.00 54.97 54.53 1jrl s GLU 101 Cb -0.06 -3.74 -0.06 0.00 0.10 0.00 0.00 34.13 30.36 1jrl s GLU 101 CO 0.13 -0.36 0.98 -1.25 0.02 0.00 0.00 175.26 174.78 1jrl s PRO 102 N 1.83 4.68 -0.30 0.39 0.04 -1.26 -1.28 135.00 139.09 1jrl s PRO 102 Ca 0.08 1.47 0.00 0.00 0.04 0.00 0.00 61.00 62.60 1jrl s PRO 102 Cb -0.17 -3.38 0.06 0.00 0.04 0.00 0.00 34.50 31.06 1jrl s PRO 102 CO 0.11 0.18 -0.01 -0.51 0.04 0.00 0.00 177.00 176.80 1jrl s LEU 103 N 0.07 3.96 0.07 -3.56 1.43 0.39 -4.28 118.68 116.75 1jrl s LEU 103 Ca 0.48 -1.46 -0.16 0.00 -1.03 0.00 0.00 54.13 51.96 1jrl s LEU 103 Cb -0.24 -1.67 -0.06 0.00 0.03 0.00 0.00 46.19 44.25 1jrl s LEU 103 CO 0.30 -0.28 0.49 -0.22 0.23 0.00 0.00 176.35 176.88 1jrl s LEU 104 N 1.17 4.45 -0.09 1.79 2.96 -0.82 -0.45 118.68 127.68 1jrl s LEU 104 Ca -0.04 1.07 0.02 0.00 -0.22 0.00 0.00 54.13 54.97 1jrl s LEU 104 Cb -0.20 -2.89 -0.02 0.00 0.50 0.00 0.00 46.19 43.59 1jrl s LEU 104 CO -0.03 0.24 -0.16 -0.32 -1.32 0.00 0.00 176.35 174.76 1jrl s MET 105 N -1.38 2.92 0.33 1.98 -2.45 -0.86 -0.08 119.30 119.77 1jrl s MET 105 Ca 0.30 -0.74 -0.29 0.00 -1.25 0.00 0.00 55.69 53.71 1jrl s MET 105 Cb -0.17 -2.45 -0.11 0.00 1.25 0.00 0.00 34.83 33.36 1jrl s MET 105 CO 0.17 0.38 1.39 -1.14 1.05 0.00 0.00 175.02 176.88 1jrl s GLN 106 N -0.11 4.25 -0.02 4.11 2.00 -0.01 -4.80 119.66 125.09 1jrl s GLN 106 Ca -0.02 2.36 0.06 0.00 -2.00 0.00 0.00 55.36 55.76 1jrl s GLN 106 Cb -0.14 -3.04 -0.02 0.00 0.80 0.00 0.00 33.01 30.62 1jrl s GLN 106 CO 0.04 -0.35 -0.20 0.42 -0.50 0.00 0.00 175.29 174.70 1jrl s ILE 107 N -0.94 1.60 -0.12 -2.34 -1.09 -1.26 -3.57 121.20 113.48 1jrl s ILE 107 Ca 0.52 -0.86 0.01 0.00 -2.23 0.00 0.00 60.65 58.08 1jrl s ILE 107 Cb -0.43 -1.33 0.02 0.00 -1.58 0.00 0.00 42.46 39.14 1jrl s ILE 107 CO 0.55 0.45 -0.13 -0.60 -1.23 0.00 0.00 174.94 173.98 1jrl s ARG 108 N -0.45 2.06 0.74 2.79 3.52 -1.26 -4.67 118.95 121.68 1jrl s ARG 108 Ca 0.07 -0.48 -0.10 0.00 -0.13 0.00 0.00 55.73 55.09 1jrl s ARG 108 Cb -0.08 -1.87 0.05 0.00 -1.56 0.00 0.00 34.95 31.49 1jrl s ARG 108 CO -0.01 -0.17 1.10 -1.25 -0.81 0.00 0.00 175.30 174.16 1jrl s PRO 109 N 1.33 2.30 0.82 5.12 0.04 -1.26 -5.03 135.00 138.32 1jrl s PRO 109 Ca 0.00 0.10 -0.13 0.00 0.04 0.00 0.00 61.00 61.01 1jrl s PRO 109 Cb -0.14 -2.04 0.09 0.00 0.04 0.00 0.00 34.50 32.45 1jrl s PRO 109 CO -0.06 -1.31 1.20 -2.14 0.04 0.00 0.00 177.00 174.73 1jrl s PRO 110 N -5.40 1.53 0.45 0.56 0.02 -1.26 -4.91 135.00 126.00 1jrl s PRO 110 Ca 0.60 1.73 0.24 0.00 0.02 0.00 0.00 61.00 63.59 1jrl s PRO 110 Cb -0.11 -1.77 1.02 0.00 0.02 0.00 0.00 34.50 33.67 1jrl s PRO 110 CO 0.48 -2.29 1.88 0.00 -0.33 0.00 0.00 177.00 176.74 1jrl h ALA 111 N -1.05 1.09 0.00 -1.55 0.00 -1.98 -2.95 119.26 112.82 1jrl h ALA 111 Ca -0.46 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.25 1jrl h ALA 111 Cb 1.29 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.05 1jrl h ALA 111 CO 0.45 0.28 0.00 0.27 0.00 0.00 0.00 179.25 180.25 1jrl n ASN 112 N -3.49 0.00 0.11 0.00 6.94 -1.26 -3.20 115.26 114.36 1jrl n ASN 112 Ca -0.00 -1.79 0.12 0.00 -0.02 0.00 0.00 54.58 52.89 1jrl n ASN 112 Cb 0.39 -0.00 0.15 0.00 -2.36 0.00 0.00 39.78 37.96 1jrl n ASN 112 CO 0.00 0.00 0.00 1.88 -1.03 0.00 0.00 177.26 178.11 1jrl h TYR 113 N 0.00 0.00 0.00 -2.53 -1.99 -1.89 -3.50 116.97 107.06 1jrl h TYR 113 Ca 0.00 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 1jrl h TYR 113 Cb 0.00 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.73 1jrl h TYR 113 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 178.16 178.57 1jrl n GLY 114 N 1.25 2.49 0.34 3.88 0.00 -1.19 -4.64 105.19 107.31 1jrl n GLY 114 Ca 0.03 -1.41 0.03 0.00 0.00 0.00 0.00 46.02 44.67 1jrl n GLY 114 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1jrl h ARG 115 N 0.00 0.93 -0.28 1.61 3.08 -1.97 0.57 114.38 118.32 1jrl h ARG 115 Ca 0.00 -0.06 0.06 0.00 0.07 0.00 0.00 59.98 60.05 1jrl h ARG 115 Cb 0.00 -0.21 -0.05 0.00 0.08 0.00 0.00 29.97 29.79 1jrl h ARG 115 CO 0.00 0.61 -0.08 0.00 -1.07 0.00 0.00 179.97 179.43 1jrl h ARG 116 N 0.95 -0.01 0.14 0.04 2.47 -2.00 -0.98 114.38 114.99 1jrl h ARG 116 Ca 0.43 0.00 -0.01 0.00 -1.26 0.00 0.00 59.98 59.14 1jrl h ARG 116 Cb 0.32 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.64 1jrl h ARG 116 CO -0.22 -0.01 -0.07 -0.92 0.56 0.00 0.00 179.97 179.31 1jrl h TYR 117 N -0.02 -0.17 -0.72 3.04 3.20 -1.69 -3.11 116.97 117.51 1jrl h TYR 117 Ca 0.14 -0.00 0.14 0.00 3.14 0.00 0.00 58.73 62.14 1jrl h TYR 117 Cb 0.22 0.06 -0.10 0.00 1.54 0.00 0.00 36.73 38.45 1jrl h TYR 117 CO -0.28 0.26 0.25 -0.91 -1.64 0.00 0.00 178.16 175.84 1jrl h ASN 118 N -0.70 0.18 -0.37 -2.11 -0.26 -0.78 0.39 115.58 111.94 1jrl h ASN 118 Ca -0.02 0.12 -0.04 0.00 -0.56 0.00 0.00 56.30 55.79 1jrl h ASN 118 Cb 0.51 0.12 -0.01 0.00 -1.06 0.00 0.00 38.32 37.87 1jrl h ASN 118 CO 0.03 0.06 0.07 -0.33 -1.06 0.00 0.00 177.43 176.20 1jrl h GLU 119 N 0.38 0.60 -0.16 0.81 5.08 -1.28 -0.64 114.58 119.37 1jrl h GLU 119 Ca 0.40 -0.16 -0.04 0.00 -1.00 0.00 0.00 59.36 58.56 1jrl h GLU 119 Cb 0.61 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.78 1jrl h GLU 119 CO -0.42 0.66 -0.05 0.00 -1.00 0.00 0.00 179.01 178.21 1jrl h ALA 120 N 0.91 0.22 0.37 3.43 0.00 -1.30 -2.45 119.26 120.45 1jrl h ALA 120 Ca 0.11 -0.24 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 1jrl h ALA 120 Cb 0.35 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1jrl h ALA 120 CO 0.01 -0.01 -0.29 0.35 0.00 0.00 0.00 179.25 179.31 1jrl h PHE 121 N 0.01 -0.76 -0.75 0.00 3.57 -0.21 -2.75 116.94 116.05 1jrl h PHE 121 Ca 0.04 -0.00 0.09 0.00 3.53 0.00 0.00 57.97 61.63 1jrl h PHE 121 Cb 0.49 0.28 -0.05 0.00 2.79 0.00 0.00 35.95 39.46 1jrl h PHE 121 CO 0.05 -0.43 0.49 0.77 -2.23 0.00 0.00 178.31 176.97 1jrl h SER 122 N -0.66 0.61 0.38 0.41 0.02 -1.16 -1.66 113.55 111.49 1jrl h SER 122 Ca -0.03 0.01 -0.04 0.00 -0.84 0.00 0.00 61.79 60.89 1jrl h SER 122 Cb 0.57 -0.11 -0.01 0.00 0.14 0.00 0.00 62.40 62.99 1jrl h SER 122 CO -0.00 0.37 -0.18 0.00 -1.14 0.00 0.00 176.83 175.88 1jrl h ALA 123 N 1.62 1.35 -0.52 3.77 0.00 -1.15 -3.21 119.26 121.11 1jrl h ALA 123 Ca 0.34 -0.16 0.10 0.00 0.00 0.00 0.00 54.91 55.19 1jrl h ALA 123 Cb 0.44 -0.03 -0.09 0.00 0.00 0.00 0.00 17.79 18.11 1jrl h ALA 123 CO -0.12 0.22 -0.04 0.82 0.00 0.00 0.00 179.25 180.13 1jrl h ILE 124 N 0.00 0.55 0.09 0.00 2.04 -1.11 -2.62 117.51 116.46 1jrl h ILE 124 Ca -0.00 -0.03 -0.00 0.00 1.00 0.00 0.00 64.86 65.83 1jrl h ILE 124 Cb 0.42 0.47 0.00 0.00 -0.74 0.00 0.00 36.82 36.96 1jrl h ILE 124 CO 0.02 0.01 -0.04 1.88 0.00 0.00 0.00 178.15 180.03 1jrl h TYR 125 N 0.08 -0.11 -0.33 1.37 0.05 -1.72 -1.56 116.97 114.75 1jrl h TYR 125 Ca 0.26 -0.00 -0.04 0.00 0.05 0.00 0.00 58.73 59.00 1jrl h TYR 125 Cb 0.40 0.04 -0.02 0.00 1.01 0.00 0.00 36.73 38.16 1jrl h TYR 125 CO -0.36 0.04 0.05 -1.35 -1.05 0.00 0.00 178.16 175.50 1jrl h PRO 126 N -0.24 0.49 -0.01 4.88 0.11 -1.71 -1.35 132.00 134.16 1jrl h PRO 126 Ca -0.01 -0.09 -0.00 0.00 0.11 0.00 0.00 66.00 66.01 1jrl h PRO 126 Cb 0.20 -0.08 -0.00 0.00 0.11 0.00 0.00 31.00 31.23 1jrl h PRO 126 CO 0.02 0.48 0.00 -0.22 -0.21 0.00 0.00 178.00 178.07 1jrl h LYS 127 N 0.48 0.01 -0.57 1.05 3.64 -1.27 -2.25 116.57 117.66 1jrl h LYS 127 Ca 0.11 -0.00 -0.10 0.00 -1.27 0.00 0.00 60.65 59.39 1jrl h LYS 127 Cb 0.24 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.04 1jrl h LYS 127 CO 0.00 0.17 -0.03 -0.07 -2.27 0.00 0.00 179.45 177.26 1jrl h LEU 128 N -0.15 0.99 -1.21 5.20 3.38 -1.10 0.99 115.31 123.42 1jrl h LEU 128 Ca 0.00 -0.29 0.02 0.00 0.09 0.00 0.00 57.88 57.71 1jrl h LEU 128 Cb 0.17 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.61 1jrl h LEU 128 CO -0.00 1.06 0.54 0.00 0.09 0.00 0.00 178.44 180.13 1jrl h ALA 129 N 1.04 1.45 -0.06 1.53 0.00 -1.20 0.15 119.26 122.18 1jrl h ALA 129 Ca 0.16 -0.05 -0.16 0.00 0.00 0.00 0.00 54.91 54.86 1jrl h ALA 129 Cb 0.57 -0.31 0.01 0.00 0.00 0.00 0.00 17.79 18.06 1jrl h ALA 129 CO 0.03 0.49 -0.60 -0.22 0.00 0.00 0.00 179.25 178.94 1jrl h LYS 130 N 1.07 0.51 -0.87 0.00 3.64 -1.11 0.15 116.57 119.96 1jrl h LYS 130 Ca 0.31 -0.47 -0.00 0.00 -1.27 0.00 0.00 60.65 59.22 1jrl h LYS 130 Cb -0.05 0.12 -0.04 0.00 -0.41 0.00 0.00 32.23 31.84 1jrl h LYS 130 CO -0.08 1.11 0.53 1.49 -2.27 0.00 0.00 179.45 180.22 1jrl h GLU 131 N 0.08 1.17 -0.23 1.90 4.81 -0.11 -2.73 114.58 119.47 1jrl h GLU 131 Ca -0.06 -0.10 0.00 0.00 -0.13 0.00 0.00 59.36 59.07 1jrl h GLU 131 Cb 1.27 -0.25 0.00 0.00 0.63 0.00 0.00 28.75 30.41 1jrl h GLU 131 CO 0.12 0.82 0.00 1.19 -0.73 0.00 0.00 179.01 180.41 1jrl n PHE 132 N -4.37 0.28 -3.76 0.92 3.01 0.47 -4.99 117.46 109.02 1jrl n PHE 132 Ca 0.10 -0.16 -0.24 0.00 1.01 0.00 0.00 57.45 58.16 1jrl n PHE 132 Cb 0.06 -0.00 0.02 0.00 -0.01 0.00 0.00 39.48 39.54 1jrl n PHE 132 CO 0.00 0.00 0.00 -3.47 1.01 0.00 0.00 176.76 174.30 1jrl n ASP 133 N 1.22 -1.55 -4.58 4.37 2.03 0.33 -4.99 116.55 113.38 1jrl n ASP 133 Ca 0.15 -0.90 -0.25 0.00 0.52 0.00 0.00 54.79 54.31 1jrl n ASP 133 Cb 0.53 -3.71 -0.09 0.00 -0.72 0.00 0.00 41.12 37.13 1jrl n ASP 133 CO 0.00 0.00 0.00 0.68 -1.92 0.00 0.00 177.20 175.96 1jrl s VAL 134 N -3.73 2.48 0.33 5.18 -7.23 0.01 -5.02 120.40 112.42 1jrl s VAL 134 Ca 0.07 -2.11 -0.28 0.00 -1.81 0.00 0.00 61.98 57.85 1jrl s VAL 134 Cb -0.02 -2.69 -0.10 0.00 0.56 0.00 0.00 36.38 34.13 1jrl s VAL 134 CO 0.84 -0.23 1.26 -2.84 -0.31 0.00 0.00 175.10 173.83 1jrl s PRO 135 N -3.65 4.37 -0.32 4.82 0.02 -1.26 -4.73 135.00 134.25 1jrl s PRO 135 Ca 0.33 2.13 0.03 0.00 0.02 0.00 0.00 61.00 63.51 1jrl s PRO 135 Cb 0.00 -3.05 0.09 0.00 0.02 0.00 0.00 34.50 31.56 1jrl s PRO 135 CO 0.18 -0.14 0.01 -1.17 -0.33 0.00 0.00 177.00 175.55 1jrl s LEU 136 N -1.81 4.19 0.39 -5.54 2.96 -1.26 -1.95 118.68 115.67 1jrl s LEU 136 Ca 0.49 -1.91 -0.23 0.00 -0.22 0.00 0.00 54.13 52.26 1jrl s LEU 136 Cb -0.38 -1.54 -0.10 0.00 0.50 0.00 0.00 46.19 44.67 1jrl s LEU 136 CO 0.50 -0.33 0.97 -0.76 -1.32 0.00 0.00 176.35 175.41 1jrl s LEU 137 N 1.02 4.10 0.77 -0.68 1.02 0.88 -4.87 118.68 120.91 1jrl s LEU 137 Ca 0.06 1.81 -0.12 0.00 0.02 0.00 0.00 54.13 55.89 1jrl s LEU 137 Cb -0.19 -4.31 0.06 0.00 0.02 0.00 0.00 46.19 41.76 1jrl s LEU 137 CO -0.08 -0.31 1.12 -2.84 0.02 0.00 0.00 176.35 174.26 1jrl s PRO 138 N -2.71 2.13 -0.20 1.29 0.02 -1.26 -0.83 135.00 133.45 1jrl s PRO 138 Ca 0.58 1.39 -0.29 0.00 0.02 0.00 0.00 61.00 62.70 1jrl s PRO 138 Cb -0.15 -1.87 -0.03 0.00 0.02 0.00 0.00 34.50 32.48 1jrl s PRO 138 CO 0.19 -1.77 1.63 0.12 -0.33 0.00 0.00 177.00 176.84 1jrl s PHE 139 N -2.57 2.08 0.60 6.54 5.36 -1.23 -4.49 117.98 124.26 1jrl s PHE 139 Ca 0.66 0.51 0.43 0.00 -0.96 0.00 0.00 56.93 57.57 1jrl s PHE 139 Cb -0.21 -3.97 2.32 0.00 -0.34 0.00 0.00 43.02 40.82 1jrl s PHE 139 CO 0.51 -3.05 2.33 0.27 -1.46 0.00 0.00 175.22 173.82 1jrl h PHE 140 N 10.63 0.00 0.00 10.12 -5.15 -1.91 -2.57 116.94 128.06 1jrl h PHE 140 Ca -0.34 0.00 0.00 0.00 -0.20 0.00 0.00 57.97 57.43 1jrl h PHE 140 Cb 1.16 0.00 0.00 0.00 0.22 0.00 0.00 35.95 37.33 1jrl h PHE 140 CO 0.91 0.00 0.00 0.52 -2.00 0.00 0.00 178.31 177.74 1jrl h MET 141 N 0.00 0.00 -0.61 6.09 2.86 -1.94 -3.24 114.93 118.08 1jrl h MET 141 Ca 0.00 0.00 0.06 0.00 -2.06 0.00 0.00 59.70 57.70 1jrl h MET 141 Cb 0.05 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 31.66 1jrl h MET 141 CO 0.00 0.00 0.33 0.93 1.06 0.00 0.00 176.91 179.23 1jrl h GLU 142 N 0.00 0.60 -0.08 1.72 4.39 -1.86 0.16 114.58 119.51 1jrl h GLU 142 Ca 0.00 -0.04 -0.14 0.00 0.34 0.00 0.00 59.36 59.53 1jrl h GLU 142 Cb 0.58 -0.13 -0.01 0.00 -0.10 0.00 0.00 28.75 29.09 1jrl h GLU 142 CO 0.00 0.39 -0.56 0.93 -1.16 0.00 0.00 179.01 178.61 1jrl h GLU 143 N 0.61 0.24 -0.48 2.33 4.39 -1.79 -3.17 114.58 116.71 1jrl h GLU 143 Ca 0.28 -0.15 -0.14 0.00 0.34 0.00 0.00 59.36 59.69 1jrl h GLU 143 Cb 0.18 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 28.84 1jrl h GLU 143 CO -0.18 0.74 -0.23 0.28 -1.16 0.00 0.00 179.01 178.46 1jrl h VAL 144 N 0.18 1.27 -0.18 3.13 2.07 -1.46 -2.93 116.25 118.33 1jrl h VAL 144 Ca -0.00 -1.39 0.05 0.00 0.82 0.00 0.00 66.70 66.18 1jrl h VAL 144 Cb 1.05 1.13 -0.01 0.00 -1.52 0.00 0.00 31.29 31.94 1jrl h VAL 144 CO 0.09 0.48 0.21 1.88 0.02 0.00 0.00 177.57 180.25 1jrl h TYR 145 N 0.86 0.00 0.00 1.57 0.05 -0.96 -0.65 116.97 117.84 1jrl h TYR 145 Ca 0.11 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.89 1jrl h TYR 145 Cb 0.81 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.55 1jrl h TYR 145 CO 0.05 0.00 0.00 1.28 -1.05 0.00 0.00 178.16 178.44 1jrl n LEU 146 N -3.77 0.00 -3.70 3.88 4.77 -1.11 -4.35 117.00 112.72 1jrl n LEU 146 Ca 0.02 0.00 -0.30 0.00 -0.03 0.00 0.00 56.01 55.70 1jrl n LEU 146 Cb 0.33 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.29 1jrl n LEU 146 CO 0.27 0.00 -0.27 -0.54 -1.33 0.00 0.00 177.39 175.52 1jrl s LYS 147 N -2.00 1.14 0.51 3.23 -0.14 -0.25 -4.98 119.74 117.25 1jrl s LYS 147 Ca 0.45 -1.81 0.26 0.00 -1.36 0.00 0.00 55.97 53.51 1jrl s LYS 147 Cb 0.21 -2.21 1.35 0.00 -1.68 0.00 0.00 37.83 35.50 1jrl s LYS 147 CO 0.35 -1.14 1.92 -1.35 -0.76 0.00 0.00 175.35 174.38 1jrl h PRO 148 N 6.96 0.10 0.00 -1.68 0.11 -1.79 0.34 132.00 136.04 1jrl h PRO 148 Ca -0.02 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.08 1jrl h PRO 148 Cb 0.95 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.03 1jrl h PRO 148 CO 0.46 0.06 0.00 0.00 -0.21 0.00 0.00 178.00 178.32 1jrl n GLN 149 N -4.36 0.20 -0.01 1.05 0.00 -1.26 -1.62 117.38 111.38 1jrl n GLN 149 Ca 0.15 0.15 0.06 0.00 0.00 0.00 0.00 57.00 57.36 1jrl n GLN 149 Cb 0.76 -1.50 0.06 0.00 0.00 0.00 0.00 30.24 29.56 1jrl n GLN 149 CO 0.00 0.00 0.00 0.91 0.00 0.00 0.00 177.06 177.97 1jrl n TRP 150 N -1.27 0.02 -4.07 2.61 8.01 0.12 -4.83 117.44 118.03 1jrl n TRP 150 Ca 0.07 -0.02 -0.35 0.00 -1.31 0.00 0.00 57.50 55.89 1jrl n TRP 150 Cb 0.10 -0.00 -0.07 0.00 -2.01 0.00 0.00 31.31 29.33 1jrl n TRP 150 CO 0.00 0.00 0.00 -1.64 -1.01 0.00 0.00 177.69 175.04 1jrl s MET 151 N -1.02 3.22 0.82 -0.99 -1.94 -0.64 -0.20 119.30 118.55 1jrl s MET 151 Ca 0.15 -0.32 -0.12 0.00 -1.71 0.00 0.00 55.69 53.68 1jrl s MET 151 Cb 0.10 -2.99 0.09 0.00 2.01 0.00 0.00 34.83 34.05 1jrl s MET 151 CO 0.15 0.71 1.17 -0.65 -0.01 0.00 0.00 175.02 176.39 1jrl s GLN 152 N -1.31 1.85 0.42 2.03 -0.21 0.24 -4.69 119.66 117.99 1jrl s GLN 152 Ca 0.18 0.17 0.19 0.00 0.02 0.00 0.00 55.36 55.92 1jrl s GLN 152 Cb -0.12 -1.93 1.13 0.00 1.00 0.00 0.00 33.01 33.09 1jrl s GLN 152 CO 0.08 -1.68 1.83 -0.44 -2.12 0.00 0.00 175.29 172.95 1jrl h ASP 153 N -1.12 0.38 0.34 5.90 5.19 -1.97 -1.60 116.42 123.54 1jrl h ASP 153 Ca -0.47 0.05 0.00 0.00 -0.62 0.00 0.00 57.03 55.99 1jrl h ASP 153 Cb 1.33 -0.02 0.00 0.00 0.18 0.00 0.00 39.33 40.82 1jrl h ASP 153 CO 0.65 0.12 0.00 -0.90 -3.12 0.00 0.00 179.24 175.99 1jrl n ASP 154 N -4.52 0.00 -0.87 6.45 5.68 -1.26 -4.84 116.55 117.19 1jrl n ASP 154 Ca 0.22 0.14 -0.11 0.00 -0.50 0.00 0.00 54.79 54.53 1jrl n ASP 154 Cb 0.80 -0.32 -0.05 0.00 -1.14 0.00 0.00 41.12 40.41 1jrl n ASP 154 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1jrl n GLY 155 N 0.07 1.20 0.78 6.12 0.00 -0.60 -4.80 105.19 107.95 1jrl n GLY 155 Ca 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 45.85 1jrl n GLY 155 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1jrl n ILE 156 N -2.50 0.00 -3.87 -0.61 5.41 -1.26 -5.01 119.36 111.52 1jrl n ILE 156 Ca -0.11 0.00 -0.35 0.00 1.00 0.00 0.00 62.75 63.29 1jrl n ILE 156 Cb 0.46 -1.27 -0.05 0.00 -0.71 0.00 0.00 39.64 38.06 1jrl n ILE 156 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 176.55 175.55 1jrl s HIS 157 N -2.00 3.57 0.40 1.39 3.76 -1.26 -4.98 115.29 116.17 1jrl s HIS 157 Ca 0.00 0.45 -0.24 0.00 -0.15 0.00 0.00 55.06 55.12 1jrl s HIS 157 Cb 0.00 -1.89 -0.09 0.00 1.11 0.00 0.00 32.58 31.71 1jrl s HIS 157 CO 0.00 0.67 1.07 -1.25 -0.85 0.00 0.00 174.74 174.38 1jrl s PRO 158 N -1.65 4.14 0.38 8.40 0.04 -1.26 -0.59 135.00 144.45 1jrl s PRO 158 Ca 0.24 1.57 -0.03 0.00 0.04 0.00 0.00 61.00 62.82 1jrl s PRO 158 Cb -0.13 -2.56 0.08 0.00 0.04 0.00 0.00 34.50 31.93 1jrl s PRO 158 CO 0.14 -0.18 0.51 0.27 0.04 0.00 0.00 177.00 177.79 1jrl n ASN 159 N -0.05 0.40 -0.13 6.66 0.23 0.72 -4.68 115.26 118.41 1jrl n ASN 159 Ca 0.05 -1.41 -0.07 0.00 -0.53 0.00 0.00 54.58 52.63 1jrl n ASN 159 Cb 0.49 -0.36 0.02 0.00 -2.08 0.00 0.00 39.78 37.85 1jrl n ASN 159 CO 0.00 0.00 0.00 0.03 -0.93 0.00 0.00 177.26 176.36 1jrl h ARG 160 N 0.00 0.44 -0.09 -3.83 3.08 -1.94 -2.47 114.38 109.58 1jrl h ARG 160 Ca -0.17 -0.03 0.02 0.00 0.07 0.00 0.00 59.98 59.88 1jrl h ARG 160 Cb 0.55 -0.10 -0.00 0.00 0.08 0.00 0.00 29.97 30.50 1jrl h ARG 160 CO 0.15 0.29 0.08 -0.44 -1.07 0.00 0.00 179.97 178.99 1jrl h ASP 161 N 0.46 0.00 1.00 7.04 5.19 -1.91 -2.25 116.42 125.95 1jrl h ASP 161 Ca 0.17 0.00 -0.15 0.00 -0.62 0.00 0.00 57.03 56.43 1jrl h ASP 161 Cb 0.04 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 39.53 1jrl h ASP 161 CO -0.10 0.00 -0.71 0.00 -3.12 0.00 0.00 179.24 175.31 1jrl h ALA 162 N 1.91 0.66 -0.63 3.45 0.00 -1.69 -3.38 119.26 119.59 1jrl h ALA 162 Ca 0.04 -0.65 0.12 0.00 0.00 0.00 0.00 54.91 54.42 1jrl h ALA 162 Cb 0.21 -0.11 -0.09 0.00 0.00 0.00 0.00 17.79 17.80 1jrl h ALA 162 CO -0.00 0.89 0.17 1.96 0.00 0.00 0.00 179.25 182.26 1jrl h GLN 163 N 0.00 0.30 -0.80 0.00 1.08 -1.38 -1.31 115.11 113.00 1jrl h GLN 163 Ca -0.01 -0.02 -0.00 0.00 -1.45 0.00 0.00 58.65 57.17 1jrl h GLN 163 Cb 1.40 -0.07 -0.04 0.00 -0.05 0.00 0.00 27.48 28.73 1jrl h GLN 163 CO 0.09 0.20 0.49 -1.35 -0.95 0.00 0.00 178.83 177.31 1jrl h PRO 164 N 0.31 1.08 -0.34 1.46 0.11 -1.76 -0.50 132.00 132.36 1jrl h PRO 164 Ca 0.33 -0.09 -0.16 0.00 0.11 0.00 0.00 66.00 66.19 1jrl h PRO 164 Cb 0.48 -0.23 -0.01 0.00 0.11 0.00 0.00 31.00 31.36 1jrl h PRO 164 CO -0.39 0.75 -0.42 0.74 -0.21 0.00 0.00 178.00 178.47 1jrl h PHE 165 N 1.10 1.02 -0.59 0.65 -1.00 -1.58 -1.93 116.94 114.61 1jrl h PHE 165 Ca 0.29 -0.31 -0.08 0.00 2.81 0.00 0.00 57.97 60.68 1jrl h PHE 165 Cb -0.06 -0.21 -0.02 0.00 3.61 0.00 0.00 35.95 39.26 1jrl h PHE 165 CO 0.00 1.11 0.06 0.82 -1.61 0.00 0.00 178.31 178.69 1jrl h ILE 166 N 0.68 1.26 -0.65 -0.55 2.04 -0.87 -0.39 117.51 119.02 1jrl h ILE 166 Ca 0.05 -1.03 0.01 0.00 1.00 0.00 0.00 64.86 64.88 1jrl h ILE 166 Cb 0.99 0.74 -0.03 0.00 -0.74 0.00 0.00 36.82 37.78 1jrl h ILE 166 CO 0.10 0.38 0.43 0.00 0.00 0.00 0.00 178.15 179.06 1jrl h ALA 167 N 1.14 0.82 -0.36 1.87 0.00 -0.88 0.23 119.26 122.08 1jrl h ALA 167 Ca 0.18 -0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.97 1jrl h ALA 167 Cb 0.45 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1jrl h ALA 167 CO 0.02 0.25 -0.06 -0.44 0.00 0.00 0.00 179.25 179.02 1jrl h ASP 168 N 0.88 0.68 -0.60 0.00 3.32 -1.00 0.04 116.42 119.74 1jrl h ASP 168 Ca 0.24 -0.35 0.01 0.00 0.02 0.00 0.00 57.03 56.95 1jrl h ASP 168 Cb -0.10 -0.18 -0.03 0.00 0.22 0.00 0.00 39.33 39.23 1jrl h ASP 168 CO -0.05 0.87 0.39 -0.25 -1.72 0.00 0.00 179.24 178.47 1jrl h TRP 169 N 0.48 0.73 -0.48 4.55 7.01 -0.68 -1.59 115.95 125.96 1jrl h TRP 169 Ca 0.09 0.02 -0.12 0.00 2.11 0.00 0.00 58.89 60.99 1jrl h TRP 169 Cb 0.56 -0.24 -0.01 0.00 -2.10 0.00 0.00 29.16 27.36 1jrl h TRP 169 CO 0.05 0.44 -0.19 0.52 -2.79 0.00 0.00 178.44 176.47 1jrl h MET 170 N 0.78 0.96 -0.68 2.65 2.86 -0.39 -1.79 114.93 119.31 1jrl h MET 170 Ca 0.23 -0.39 0.04 0.00 -2.06 0.00 0.00 59.70 57.52 1jrl h MET 170 Cb -0.05 -0.04 -0.05 0.00 0.06 0.00 0.00 31.60 31.52 1jrl h MET 170 CO -0.07 1.06 0.41 0.00 1.06 0.00 0.00 176.91 179.37 1jrl h ALA 171 N 0.94 0.91 -0.29 6.32 0.00 -0.59 0.18 119.26 126.73 1jrl h ALA 171 Ca 0.12 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 1jrl h ALA 171 Cb 0.75 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.35 1jrl h ALA 171 CO 0.06 0.14 0.09 0.87 0.00 0.00 0.00 179.25 180.41 1jrl h LYS 172 N 0.78 0.45 -0.59 0.00 1.57 -1.05 0.46 116.57 118.19 1jrl h LYS 172 Ca 0.29 -0.10 -0.08 0.00 -1.87 0.00 0.00 60.65 58.89 1jrl h LYS 172 Cb 0.10 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.32 1jrl h LYS 172 CO -0.14 0.51 0.06 1.96 -0.57 0.00 0.00 179.45 181.26 1jrl h GLN 173 N 0.31 1.00 0.00 3.15 1.08 -0.95 -3.25 115.11 116.45 1jrl h GLN 173 Ca 0.09 -0.29 -0.17 0.00 -1.45 0.00 0.00 58.65 56.83 1jrl h GLN 173 Cb 0.24 -0.11 -0.02 0.00 -0.05 0.00 0.00 27.48 27.54 1jrl h GLN 173 CO -0.00 0.96 -0.81 -0.07 -0.95 0.00 0.00 178.83 177.96 1jrl h LEU 174 N 0.90 0.00 -0.81 1.46 3.38 -0.56 -3.38 115.31 116.30 1jrl h LEU 174 Ca 0.17 0.00 0.13 0.00 0.09 0.00 0.00 57.88 58.28 1jrl h LEU 174 Cb 0.48 0.00 -0.14 0.00 0.09 0.00 0.00 40.66 41.08 1jrl h LEU 174 CO 0.02 0.81 -0.35 -0.61 0.09 0.00 0.00 178.44 178.40 1jrl h GLN 175 N 0.00 -0.07 0.00 1.13 4.15 -0.93 0.11 115.11 119.50 1jrl h GLN 175 Ca -0.01 0.00 -0.05 0.00 0.77 0.00 0.00 58.65 59.36 1jrl h GLN 175 Cb 1.57 0.02 -0.01 0.00 0.21 0.00 0.00 27.48 29.26 1jrl h GLN 175 CO 0.11 -0.05 -0.25 -1.35 -1.93 0.00 0.00 178.83 175.36 1jrl h PRO 176 N -0.07 0.00 0.02 -2.39 0.11 -1.76 -2.77 132.00 125.14 1jrl h PRO 176 Ca 0.30 0.00 -0.22 0.00 0.11 0.00 0.00 66.00 66.20 1jrl h PRO 176 Cb 0.58 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.67 1jrl h PRO 176 CO -0.85 0.25 -1.02 -0.07 -0.21 0.00 0.00 178.00 176.11 1jrl h LEU 177 N 0.00 0.10 -3.48 2.35 3.38 -1.05 -3.27 115.31 113.33 1jrl h LEU 177 Ca -0.00 -0.10 -0.12 0.00 0.09 0.00 0.00 57.88 57.75 1jrl h LEU 177 Cb 0.45 -0.03 -0.07 0.00 0.09 0.00 0.00 40.66 41.10 1jrl h LEU 177 CO 0.03 1.05 0.09 1.33 0.09 0.00 0.00 178.44 181.03 1jrl n VAL 178 N -3.43 2.62 -0.69 1.22 0.24 -0.39 -5.13 118.33 112.76 1jrl n VAL 178 Ca -0.02 -1.94 0.00 0.00 -2.04 0.00 0.00 64.34 60.34 1jrl n VAL 178 Cb 0.93 -0.31 0.00 0.00 -1.47 0.00 0.00 33.84 32.99 1jrl n VAL 178 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28