#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jrz n GLN 3 N 0.00 0.90 -0.84 1.43 7.27 -1.26 -1.31 117.38 123.57 3jrz n GLN 3 Ca 0.00 0.32 0.00 0.00 0.07 0.00 0.00 57.00 57.39 3jrz n GLN 3 Cb 0.00 -1.67 0.00 0.00 2.41 0.00 0.00 30.24 30.98 3jrz n GLN 3 CO 0.00 0.00 0.00 1.19 0.07 0.00 0.00 177.06 178.32 3jrz n PHE 4 N 0.75 0.00 -2.11 3.69 3.72 0.27 -4.86 117.46 118.92 3jrz n PHE 4 Ca 0.14 0.00 -0.40 0.00 -0.05 0.00 0.00 57.45 57.14 3jrz n PHE 4 Cb 0.26 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 38.79 3jrz n PHE 4 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 176.76 177.70 3jrz s THR 5 N -3.69 2.73 -0.25 4.37 2.01 -0.42 -0.34 115.64 120.05 3jrz s THR 5 Ca 0.00 0.69 -0.09 0.00 0.31 0.00 0.00 61.69 62.61 3jrz s THR 5 Cb 0.00 -3.43 -0.04 0.00 0.01 0.00 0.00 72.50 69.05 3jrz s THR 5 CO 0.00 0.14 0.11 -0.22 -0.69 0.00 0.00 174.62 173.96 3jrz s LEU 6 N -2.08 3.71 0.05 4.42 2.96 0.82 -1.43 118.68 127.14 3jrz s LEU 6 Ca 0.52 -0.09 0.04 0.00 -0.22 0.00 0.00 54.13 54.38 3jrz s LEU 6 Cb -0.38 -2.00 -0.04 0.00 0.50 0.00 0.00 46.19 44.27 3jrz s LEU 6 CO 0.50 -0.01 -0.01 -0.31 -1.32 0.00 0.00 176.35 175.20 3jrz s TYR 7 N 1.49 2.98 -0.13 5.38 2.02 0.07 -1.91 117.35 127.26 3jrz s TYR 7 Ca 0.06 -0.01 -0.25 0.00 -0.37 0.00 0.00 57.07 56.51 3jrz s TYR 7 Cb -0.15 -1.58 -0.02 0.00 -0.40 0.00 0.00 41.96 39.81 3jrz s TYR 7 CO 0.06 0.46 0.79 0.21 -1.57 0.00 0.00 175.55 175.50 3jrz s LYS 8 N -1.98 4.35 -0.10 -0.62 2.20 -0.90 -1.26 119.74 121.43 3jrz s LYS 8 Ca 0.23 0.98 -0.30 0.00 -0.36 0.00 0.00 55.97 56.52 3jrz s LYS 8 Cb -0.12 -3.53 -0.02 0.00 -1.51 0.00 0.00 37.83 32.65 3jrz s LYS 8 CO 0.14 -0.18 1.21 1.21 -0.36 0.00 0.00 175.35 177.37 3jrz s ASN 9 N 1.04 7.03 0.00 1.43 2.47 0.11 -4.49 114.94 122.53 3jrz s ASN 9 Ca 0.38 1.75 0.14 0.00 0.42 0.00 0.00 52.86 55.56 3jrz s ASN 9 Cb -0.17 -2.55 0.28 0.00 -1.45 0.00 0.00 41.25 37.36 3jrz s ASN 9 CO 0.15 -0.64 1.17 0.29 -3.72 0.00 0.00 177.10 174.36 3jrz n LYS 10 N 5.66 2.08 -1.94 0.43 5.02 -1.26 -4.73 118.16 123.42 3jrz n LYS 10 Ca 0.12 -1.86 -0.42 0.00 -2.02 0.00 0.00 58.31 54.13 3jrz n LYS 10 Cb 0.46 -1.32 -0.03 0.00 -0.02 0.00 0.00 35.03 34.12 3jrz n LYS 10 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 3jrz s ASP 11 N -1.08 6.62 0.31 4.39 2.15 -1.26 -4.90 116.67 122.90 3jrz s ASP 11 Ca 0.24 2.42 0.01 0.00 0.43 0.00 0.00 52.55 55.66 3jrz s ASP 11 Cb 0.14 -2.55 0.50 0.00 -0.30 0.00 0.00 42.92 40.70 3jrz s ASP 11 CO 0.19 -0.90 1.87 0.11 -0.17 0.00 0.00 175.17 176.27 3jrz h LYS 12 N 8.77 0.73 0.00 4.34 1.57 -2.01 -0.98 116.57 129.00 3jrz h LYS 12 Ca -0.42 -0.14 -0.15 0.00 -1.87 0.00 0.00 60.65 58.07 3jrz h LYS 12 Cb 1.20 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 33.37 3jrz h LYS 12 CO 0.93 0.66 -0.71 0.66 -0.57 0.00 0.00 179.45 180.42 3jrz h SER 13 N 0.71 0.00 0.00 0.86 4.64 -2.01 -3.38 113.55 114.37 3jrz h SER 13 Ca 0.16 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.48 3jrz h SER 13 Cb 0.25 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.34 3jrz h SER 13 CO -0.00 0.71 -0.45 -1.54 -0.87 0.00 0.00 176.83 174.68 3jrz n SER 14 N -3.69 0.59 -0.09 4.97 3.41 -1.06 -4.67 113.62 113.09 3jrz n SER 14 Ca -0.01 -0.63 0.02 0.00 -0.26 0.00 0.00 58.87 57.99 3jrz n SER 14 Cb 0.70 1.03 0.32 0.00 -0.26 0.00 0.00 64.21 66.00 3jrz n SER 14 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3jrz h ALA 15 N 1.09 1.54 0.00 7.33 0.00 -1.36 0.13 119.26 127.98 3jrz h ALA 15 Ca 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 3jrz h ALA 15 Cb 0.20 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 17.76 3jrz h ALA 15 CO 0.00 0.40 -0.13 1.57 0.00 0.00 0.00 179.25 181.09 3jrz h LYS 16 N 0.75 0.00 0.04 0.00 2.10 -1.85 -2.53 116.57 115.08 3jrz h LYS 16 Ca 0.20 0.00 -0.37 0.00 -2.00 0.00 0.00 60.65 58.48 3jrz h LYS 16 Cb -0.02 0.00 -0.05 0.00 -0.90 0.00 0.00 32.23 31.26 3jrz h LYS 16 CO -0.04 0.13 -2.23 2.41 -2.00 0.00 0.00 179.45 177.72 3jrz n THR 17 N -3.29 1.57 -3.64 0.07 -1.04 -0.63 -4.74 114.28 102.59 3jrz n THR 17 Ca 0.00 -0.67 -0.27 0.00 -2.04 0.00 0.00 64.05 61.07 3jrz n THR 17 Cb 0.37 -1.30 -0.10 0.00 -1.82 0.00 0.00 70.33 67.48 3jrz n THR 17 CO 0.00 0.00 0.00 -1.22 -0.64 0.00 0.00 175.07 173.21 3jrz n TYR 18 N -3.21 2.20 0.28 -1.42 4.01 0.35 -4.37 117.16 114.99 3jrz n TYR 18 Ca -0.36 -4.02 0.17 0.00 -0.16 0.00 0.00 57.90 53.53 3jrz n TYR 18 Cb 1.04 -0.41 0.72 0.00 -0.31 0.00 0.00 39.34 40.39 3jrz n TYR 18 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3jrz h PRO 19 N 5.06 0.00 -4.10 -0.72 0.13 -1.43 -3.40 132.00 127.54 3jrz h PRO 19 Ca 0.18 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 65.14 3jrz h PRO 19 Cb 0.77 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 31.71 3jrz h PRO 19 CO 0.65 0.02 -0.70 0.71 -0.23 0.00 0.00 178.00 178.45 3jrz s TYR 20 N -3.73 0.37 -0.03 1.56 2.02 -1.26 -0.71 117.35 115.57 3jrz s TYR 20 Ca 0.00 -0.65 0.06 0.00 -0.37 0.00 0.00 57.07 56.12 3jrz s TYR 20 Cb 0.10 -0.26 -0.01 0.00 -0.40 0.00 0.00 41.96 41.38 3jrz s TYR 20 CO 0.54 -0.22 -0.21 -0.06 -1.57 0.00 0.00 175.55 174.03 3jrz s PHE 21 N -2.01 1.92 -0.19 2.71 2.99 -0.39 -1.06 117.98 121.96 3jrz s PHE 21 Ca -0.10 -0.43 -0.07 0.00 0.00 0.00 0.00 56.93 56.33 3jrz s PHE 21 Cb -0.06 -1.25 -0.04 0.00 0.00 0.00 0.00 43.02 41.67 3jrz s PHE 21 CO -0.03 -0.08 0.06 0.54 -0.00 0.00 0.00 175.22 175.71 3jrz s VAL 22 N -0.35 4.75 -0.13 -0.44 0.11 -0.13 -0.75 120.40 123.47 3jrz s VAL 22 Ca 0.04 -0.05 -0.29 0.00 -2.93 0.00 0.00 61.98 58.75 3jrz s VAL 22 Cb -0.09 -3.14 -0.02 0.00 -1.53 0.00 0.00 36.38 31.59 3jrz s VAL 22 CO 0.00 0.45 1.35 -0.62 -3.33 0.00 0.00 175.10 172.95 3jrz s ASP 23 N 0.43 6.89 -0.01 3.54 -1.08 -0.51 -1.11 116.67 124.82 3jrz s ASP 23 Ca 0.03 1.82 0.10 0.00 -0.52 0.00 0.00 52.55 53.99 3jrz s ASP 23 Cb -0.13 -2.54 0.30 0.00 -1.46 0.00 0.00 42.92 39.09 3jrz s ASP 23 CO 0.01 -0.79 1.25 1.33 0.52 0.00 0.00 175.17 177.49 3jrz n VAL 24 N 5.34 1.07 -3.15 1.11 0.24 -0.48 0.94 118.33 123.40 3jrz n VAL 24 Ca 0.14 -1.05 -0.37 0.00 -2.04 0.00 0.00 64.34 61.02 3jrz n VAL 24 Cb 0.44 0.46 -0.06 0.00 -1.47 0.00 0.00 33.84 33.21 3jrz n VAL 24 CO 0.00 0.00 0.00 -1.58 -2.14 0.00 0.00 176.83 173.11 3jrz s GLN 25 N -1.11 4.28 0.36 7.34 0.74 -1.23 -4.89 119.66 125.15 3jrz s GLN 25 Ca 0.23 0.86 -0.28 0.00 0.05 0.00 0.00 55.36 56.21 3jrz s GLN 25 Cb 0.13 -3.07 -0.11 0.00 1.10 0.00 0.00 33.01 31.06 3jrz s GLN 25 CO 0.14 0.51 1.47 0.45 -0.55 0.00 0.00 175.29 177.32 3jrz s SER 26 N -1.40 6.41 0.37 6.67 0.15 -1.26 -4.25 113.70 120.38 3jrz s SER 26 Ca 0.37 2.99 0.27 0.00 0.70 0.00 0.00 55.95 60.28 3jrz s SER 26 Cb -0.19 -2.66 1.25 0.00 -1.71 0.00 0.00 66.02 62.71 3jrz s SER 26 CO 0.21 -0.83 1.81 0.44 1.20 0.00 0.00 173.24 176.07 3jrz h ASP 27 N 3.26 0.00 0.09 5.45 3.32 -1.97 -1.66 116.42 124.91 3jrz h ASP 27 Ca -0.50 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 56.54 3jrz h ASP 27 Cb 1.24 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.78 3jrz h ASP 27 CO 0.66 0.00 -0.03 -0.07 -1.72 0.00 0.00 179.24 178.08 3jrz h LEU 28 N 0.00 0.00 -3.58 1.55 4.07 -2.04 -2.59 115.31 112.72 3jrz h LEU 28 Ca 0.00 0.00 -0.10 0.00 0.08 0.00 0.00 57.88 57.86 3jrz h LEU 28 Cb 0.24 0.00 -0.06 0.00 1.08 0.00 0.00 40.66 41.92 3jrz h LEU 28 CO 0.00 0.03 0.11 0.18 -1.08 0.00 0.00 178.44 177.68 3jrz n LEU 29 N -3.70 5.51 0.22 1.67 4.77 -0.62 -4.56 117.00 120.29 3jrz n LEU 29 Ca -0.03 -3.12 0.16 0.00 -0.03 0.00 0.00 56.01 52.99 3jrz n LEU 29 Cb 0.12 -0.69 0.72 0.00 -2.33 0.00 0.00 43.42 41.24 3jrz n LEU 29 CO 0.27 0.74 0.96 0.44 -1.33 0.00 0.00 177.39 178.48 3jrz h ASP 30 N 2.92 0.00 0.01 -1.43 3.32 -1.61 -1.07 116.42 118.56 3jrz h ASP 30 Ca 0.12 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.17 3jrz h ASP 30 Cb 2.03 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 41.58 3jrz h ASP 30 CO 0.55 0.00 -0.00 -0.55 -1.72 0.00 0.00 179.24 177.52 3jrz h ASN 31 N 0.00 0.00 -4.22 6.45 7.08 -1.86 -3.44 115.58 119.60 3jrz h ASN 31 Ca 0.00 0.00 -0.50 0.00 -3.08 0.00 0.00 56.30 52.72 3jrz h ASN 31 Cb 0.26 0.00 0.09 0.00 -2.08 0.00 0.00 38.32 36.59 3jrz h ASN 31 CO 0.00 0.00 0.37 -0.76 -2.08 0.00 0.00 177.43 174.96 3jrz s LEU 32 N -7.23 3.39 0.00 6.14 1.43 -0.41 -4.94 118.68 117.07 3jrz s LEU 32 Ca -0.05 1.87 0.23 0.00 -1.03 0.00 0.00 54.13 55.15 3jrz s LEU 32 Cb 0.14 -4.54 0.87 0.00 0.03 0.00 0.00 46.19 42.70 3jrz s LEU 32 CO 0.51 -1.44 1.62 0.59 0.23 0.00 0.00 176.35 177.86 3jrz n ASN 33 N -2.39 1.48 -4.38 2.29 5.03 -1.26 -4.88 115.26 111.16 3jrz n ASN 33 Ca 0.09 -1.63 -0.21 0.00 0.87 0.00 0.00 54.58 53.71 3jrz n ASN 33 Cb 0.53 -0.07 -0.10 0.00 -1.02 0.00 0.00 39.78 39.11 3jrz n ASN 33 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 3jrz s THR 34 N -1.86 1.97 -0.02 3.41 -4.23 -1.26 -1.06 115.64 112.60 3jrz s THR 34 Ca 0.34 -2.22 0.03 0.00 -1.18 0.00 0.00 61.69 58.66 3jrz s THR 34 Cb 0.18 -2.09 -0.00 0.00 1.34 0.00 0.00 72.50 71.93 3jrz s THR 34 CO 0.28 -0.49 -0.10 -0.13 -0.54 0.00 0.00 174.62 173.64 3jrz s ARG 35 N -3.45 0.98 -0.02 3.99 1.81 0.42 -4.76 118.95 117.91 3jrz s ARG 35 Ca 0.23 -0.34 -0.30 0.00 -1.72 0.00 0.00 55.73 53.60 3jrz s ARG 35 Cb -0.03 -0.91 -0.04 0.00 -0.45 0.00 0.00 34.95 33.51 3jrz s ARG 35 CO 0.09 0.15 1.29 -1.17 -0.68 0.00 0.00 175.30 174.98 3jrz s LEU 36 N 0.05 4.30 0.18 2.53 2.96 -1.26 -1.27 118.68 126.18 3jrz s LEU 36 Ca -0.01 1.96 0.06 0.00 -0.22 0.00 0.00 54.13 55.93 3jrz s LEU 36 Cb -0.07 -3.56 -0.05 0.00 0.50 0.00 0.00 46.19 43.01 3jrz s LEU 36 CO 0.00 -0.63 -0.12 0.68 -1.32 0.00 0.00 176.35 174.96 3jrz s VAL 37 N 2.17 1.50 -0.07 1.68 -7.23 -0.07 -1.39 120.40 117.00 3jrz s VAL 37 Ca 0.59 -2.15 0.03 0.00 -1.81 0.00 0.00 61.98 58.65 3jrz s VAL 37 Cb -0.28 -1.97 0.01 0.00 0.56 0.00 0.00 36.38 34.69 3jrz s VAL 37 CO 0.24 -0.65 -0.16 -0.63 -0.31 0.00 0.00 175.10 173.59 3jrz s ILE 38 N -3.12 1.43 0.43 -0.62 1.01 -0.27 -1.45 121.20 118.61 3jrz s ILE 38 Ca 0.20 -0.66 -0.21 0.00 0.00 0.00 0.00 60.65 59.98 3jrz s ILE 38 Cb 0.01 -1.26 -0.10 0.00 0.01 0.00 0.00 42.46 41.11 3jrz s ILE 38 CO 0.04 0.42 0.97 -2.16 0.00 0.00 0.00 174.94 174.21 3jrz s PRO 39 N 0.46 4.17 -0.05 2.79 0.04 -1.26 -0.96 135.00 140.19 3jrz s PRO 39 Ca -0.14 1.20 -0.02 0.00 0.04 0.00 0.00 61.00 62.08 3jrz s PRO 39 Cb -0.16 -2.22 -0.04 0.00 0.04 0.00 0.00 34.50 32.13 3jrz s PRO 39 CO 0.05 -0.09 0.05 -0.51 0.04 0.00 0.00 177.00 176.53 3jrz s LEU 40 N -3.14 3.79 0.03 -3.56 1.02 -0.22 -1.44 118.68 115.15 3jrz s LEU 40 Ca 0.62 0.17 0.07 0.00 0.02 0.00 0.00 54.13 55.02 3jrz s LEU 40 Cb -0.12 -2.04 -0.02 0.00 0.02 0.00 0.00 46.19 44.04 3jrz s LEU 40 CO 0.16 0.33 -0.22 0.28 0.02 0.00 0.00 176.35 176.92 3jrz s THR 41 N -1.04 1.75 0.38 5.49 -1.32 -0.37 -3.27 115.64 117.26 3jrz s THR 41 Ca 0.18 -1.15 -0.27 0.00 -1.21 0.00 0.00 61.69 59.24 3jrz s THR 41 Cb -0.12 -1.50 -0.11 0.00 -1.51 0.00 0.00 72.50 69.27 3jrz s THR 41 CO 0.08 0.30 1.27 -2.65 -2.21 0.00 0.00 174.62 171.41 3jrz n PRO 42 N 2.02 2.02 0.09 7.08 -0.02 -1.26 -0.54 135.00 144.39 3jrz n PRO 42 Ca -0.17 0.71 0.03 0.00 -2.02 0.00 0.00 63.50 62.06 3jrz n PRO 42 Cb 0.53 -2.35 0.43 0.00 -0.02 0.00 0.00 33.50 32.09 3jrz n PRO 42 CO 0.00 0.00 0.00 0.97 1.98 0.00 0.00 175.50 178.45 3jrz h ILE 43 N 2.31 1.13 0.00 4.25 2.10 -1.56 -0.76 117.51 124.97 3jrz h ILE 43 Ca -0.47 -0.48 0.00 0.00 1.08 0.00 0.00 64.86 64.99 3jrz h ILE 43 Cb 1.29 0.93 0.00 0.00 -1.09 0.00 0.00 36.82 37.94 3jrz h ILE 43 CO 0.61 0.16 0.00 -0.33 -1.08 0.00 0.00 178.15 177.52 3jrz h GLU 44 N 0.33 0.00 0.00 2.19 3.07 -1.88 -2.69 114.58 115.60 3jrz h GLU 44 Ca 0.08 0.00 -0.17 0.00 -0.50 0.00 0.00 59.36 58.77 3jrz h GLU 44 Cb 0.17 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.06 3jrz h GLU 44 CO 0.00 0.00 -0.83 -0.07 -1.40 0.00 0.00 179.01 176.71 3jrz h LEU 45 N 0.00 0.00 -8.34 1.33 3.38 -1.48 -3.41 115.31 106.79 3jrz h LEU 45 Ca 0.00 0.00 -0.61 0.00 0.09 0.00 0.00 57.88 57.36 3jrz h LEU 45 Cb 0.22 0.00 -0.13 0.00 0.09 0.00 0.00 40.66 40.84 3jrz h LEU 45 CO 0.00 0.80 0.62 -0.76 0.09 0.00 0.00 178.44 179.19 3jrz s LEU 46 N -6.59 4.14 -0.28 1.67 2.01 -1.01 -5.08 118.68 113.53 3jrz s LEU 46 Ca 0.02 -0.72 -0.03 0.00 0.01 0.00 0.00 54.13 53.41 3jrz s LEU 46 Cb 0.09 -2.56 0.06 0.00 0.01 0.00 0.00 46.19 43.78 3jrz s LEU 46 CO 0.79 -1.43 2.53 -0.90 1.01 0.00 0.00 176.35 178.36 3jrz n ASP 47 N 7.85 6.14 0.00 2.29 3.85 -1.26 -5.03 116.55 130.39 3jrz n ASP 47 Ca -0.01 -2.94 0.00 0.00 -0.71 0.00 0.00 54.79 51.13 3jrz n ASP 47 Cb 0.46 -1.18 0.00 0.00 -1.35 0.00 0.00 41.12 39.05 3jrz n ASP 47 CO 0.00 0.00 0.00 1.57 -1.01 0.00 0.00 177.20 177.76 3jrz n HIS 53 N 1.01 0.00 0.10 2.11 -0.00 -1.26 -5.22 115.22 111.96 3jrz n HIS 53 Ca 0.35 0.00 -0.03 0.00 -0.00 0.00 0.00 57.72 58.03 3jrz n HIS 53 Cb 0.61 0.00 0.03 0.00 -0.00 0.00 0.00 29.99 30.63 3jrz n HIS 53 CO 0.00 0.00 0.00 1.25 -0.00 0.00 0.00 176.34 177.59 3jrz h LEU 54 N 0.00 0.00 -7.13 0.27 5.85 -1.94 -3.37 115.31 108.99 3jrz h LEU 54 Ca 0.00 0.00 -0.62 0.00 0.84 0.00 0.00 57.88 58.10 3jrz h LEU 54 Cb 0.00 0.00 -0.40 0.00 0.37 0.00 0.00 40.66 40.63 3jrz h LEU 54 CO 0.00 0.79 -0.71 0.00 -0.34 0.00 0.00 178.44 178.18 3jrz n PRO 56 N 3.54 1.73 -3.50 0.00 -0.02 -1.25 -4.61 135.00 130.89 3jrz n PRO 56 Ca 0.07 0.62 -0.38 0.00 -2.02 0.00 0.00 63.50 61.79 3jrz n PRO 56 Cb 0.34 -2.30 -0.06 0.00 -0.02 0.00 0.00 33.50 31.46 3jrz n PRO 56 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3jrz s THR 57 N -1.23 5.14 -0.11 3.45 2.01 -1.26 -0.85 115.64 122.79 3jrz s THR 57 Ca 0.63 0.77 0.03 0.00 0.31 0.00 0.00 61.69 63.43 3jrz s THR 57 Cb -0.51 -3.70 0.01 0.00 0.01 0.00 0.00 72.50 68.31 3jrz s THR 57 CO 0.57 0.50 -0.21 -0.63 -0.69 0.00 0.00 174.62 174.15 3jrz s ILE 58 N -0.48 1.91 -0.26 1.82 -1.09 0.36 -4.97 121.20 118.50 3jrz s ILE 58 Ca 0.22 -0.92 0.00 0.00 -2.23 0.00 0.00 60.65 57.73 3jrz s ILE 58 Cb -0.15 -1.67 0.04 0.00 -1.58 0.00 0.00 42.46 39.10 3jrz s ILE 58 CO 0.10 0.52 -0.07 -1.00 -1.23 0.00 0.00 174.94 173.27 3jrz s HIS 59 N 0.55 3.16 0.21 3.97 3.76 -1.26 -0.83 115.29 124.84 3jrz s HIS 59 Ca -0.14 -1.90 -0.07 0.00 -0.15 0.00 0.00 55.06 52.80 3jrz s HIS 59 Cb -0.17 -2.02 -0.02 0.00 1.11 0.00 0.00 32.58 31.48 3jrz s HIS 59 CO 0.05 -0.81 0.27 0.96 -0.85 0.00 0.00 174.74 174.37 3jrz s ILE 60 N 1.23 0.02 0.48 0.60 -4.36 -0.81 -5.03 121.20 113.32 3jrz s ILE 60 Ca -0.04 -1.68 0.26 0.00 -0.26 0.00 0.00 60.65 58.93 3jrz s ILE 60 Cb -0.18 -2.25 0.44 0.00 1.25 0.00 0.00 42.46 41.73 3jrz s ILE 60 CO -0.04 -0.09 1.85 0.44 0.24 0.00 0.00 174.94 177.34 3jrz h ASP 61 N 2.50 0.20 1.20 4.36 3.32 -1.98 0.43 116.42 126.45 3jrz h ASP 61 Ca -0.32 0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.76 3jrz h ASP 61 Cb 1.24 -0.01 0.00 0.00 0.22 0.00 0.00 39.33 40.79 3jrz h ASP 61 CO 0.46 0.06 0.00 -0.33 -1.72 0.00 0.00 179.24 177.72 3jrz h GLU 62 N 0.19 0.00 0.00 3.56 3.07 -1.97 -3.48 114.58 115.95 3jrz h GLU 62 Ca 0.49 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.35 3jrz h GLU 62 Cb 1.58 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.49 3jrz h GLU 62 CO -0.11 0.00 0.00 0.41 -1.40 0.00 0.00 179.01 177.91 3jrz n GLY 63 N 0.36 0.67 3.62 -3.84 0.00 0.14 -5.06 105.19 101.08 3jrz n GLY 63 Ca 0.02 -1.83 -0.35 0.00 0.00 0.00 0.00 46.02 43.86 3jrz n GLY 63 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3jrz s ASP 64 N -3.53 5.77 0.13 1.61 1.01 -1.26 -1.93 116.67 118.48 3jrz s ASP 64 Ca 0.00 0.06 0.04 0.00 0.71 0.00 0.00 52.55 53.36 3jrz s ASP 64 Cb 0.00 -2.02 -0.04 0.00 1.01 0.00 0.00 42.92 41.87 3jrz s ASP 64 CO 0.00 0.11 -0.10 -0.36 0.21 0.00 0.00 175.17 175.03 3jrz s PHE 65 N 0.78 1.19 -0.13 4.23 0.08 -0.01 -1.51 117.98 122.61 3jrz s PHE 65 Ca 0.05 -0.77 -0.03 0.00 0.12 0.00 0.00 56.93 56.30 3jrz s PHE 65 Cb -0.13 -0.62 -0.03 0.00 -0.57 0.00 0.00 43.02 41.67 3jrz s PHE 65 CO 0.02 0.04 -0.04 0.42 -0.10 0.00 0.00 175.22 175.56 3jrz s ILE 66 N -3.30 3.88 -0.35 0.64 1.01 0.30 -0.48 121.20 122.91 3jrz s ILE 66 Ca 0.15 -0.37 -0.24 0.00 0.00 0.00 0.00 60.65 60.19 3jrz s ILE 66 Cb 0.02 -2.67 0.01 0.00 0.01 0.00 0.00 42.46 39.83 3jrz s ILE 66 CO -0.00 0.52 0.83 -0.32 0.00 0.00 0.00 174.94 175.97 3jrz s MET 67 N 0.05 3.83 -1.26 2.79 -2.45 -0.03 -1.23 119.30 120.99 3jrz s MET 67 Ca 0.00 0.47 -0.12 0.00 -1.25 0.00 0.00 55.69 54.79 3jrz s MET 67 Cb -0.13 -3.79 0.16 0.00 1.25 0.00 0.00 34.83 32.32 3jrz s MET 67 CO 0.03 -0.84 1.73 1.28 1.05 0.00 0.00 175.02 178.27 3jrz n LEU 68 N 6.47 6.07 -0.27 4.11 4.77 -0.52 -3.96 117.00 133.66 3jrz n LEU 68 Ca 0.04 -4.52 0.16 0.00 -0.03 0.00 0.00 56.01 51.67 3jrz n LEU 68 Cb 0.48 -1.55 0.45 0.00 -2.33 0.00 0.00 43.42 40.47 3jrz n LEU 68 CO 0.54 1.08 1.22 0.74 -1.33 0.00 0.00 177.39 179.64 3jrz h THR 69 N 4.16 0.71 0.00 -5.08 2.02 -1.84 0.28 112.91 113.16 3jrz h THR 69 Ca 0.38 -0.18 0.00 0.00 0.77 0.00 0.00 66.41 67.37 3jrz h THR 69 Cb 0.73 0.13 0.00 0.00 -1.74 0.00 0.00 68.15 67.27 3jrz h THR 69 CO 1.49 0.10 0.00 0.00 0.37 0.00 0.00 175.52 177.48 3jrz n GLN 70 N -4.57 0.14 -0.74 6.66 0.00 -1.26 -1.62 117.38 116.00 3jrz n GLN 70 Ca 0.20 0.42 0.08 0.00 0.00 0.00 0.00 57.00 57.69 3jrz n GLN 70 Cb 0.63 -1.80 0.38 0.00 0.00 0.00 0.00 30.24 29.45 3jrz n GLN 70 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.06 178.10 3jrz n GLN 71 N -2.07 4.22 -1.66 2.61 1.13 0.09 -4.99 117.38 116.71 3jrz n GLN 71 Ca 0.02 -2.96 -0.41 0.00 -1.94 0.00 0.00 57.00 51.71 3jrz n GLN 71 Cb 0.19 -2.06 0.01 0.00 0.11 0.00 0.00 30.24 28.49 3jrz n GLN 71 CO 0.00 0.00 0.00 -0.12 -1.44 0.00 0.00 177.06 175.50 3jrz n MET 72 N 0.91 1.62 -3.49 -1.09 1.56 -0.64 -4.62 117.12 111.38 3jrz n MET 72 Ca 0.26 0.58 -0.14 0.00 -0.27 0.00 0.00 57.70 58.14 3jrz n MET 72 Cb 1.02 -2.21 -0.04 0.00 2.15 0.00 0.00 33.22 34.14 3jrz n MET 72 CO 0.00 0.00 0.00 -0.08 -0.73 0.00 0.00 175.97 175.16 3jrz s THR 73 N -1.23 0.01 -0.03 1.12 -1.32 -0.53 -4.98 115.64 108.68 3jrz s THR 73 Ca 0.62 -0.09 -0.24 0.00 -1.21 0.00 0.00 61.69 60.77 3jrz s THR 73 Cb -0.53 -1.01 -0.04 0.00 -1.51 0.00 0.00 72.50 69.41 3jrz s THR 73 CO 0.57 -0.05 0.75 -0.55 -2.21 0.00 0.00 174.62 173.13 3jrz s SER 74 N -2.25 7.08 0.19 8.08 0.15 -1.26 -0.89 113.70 124.81 3jrz s SER 74 Ca -0.03 1.30 0.06 0.00 0.70 0.00 0.00 55.95 57.98 3jrz s SER 74 Cb -0.01 -2.44 -0.05 0.00 -1.71 0.00 0.00 66.02 61.81 3jrz s SER 74 CO -0.05 -0.10 -0.09 0.68 1.20 0.00 0.00 173.24 174.87 3jrz s VAL 75 N 0.61 1.37 0.28 4.45 -7.23 -0.39 -4.94 120.40 114.55 3jrz s VAL 75 Ca 0.39 -2.11 -0.29 0.00 -1.81 0.00 0.00 61.98 58.16 3jrz s VAL 75 Cb -0.19 -2.07 -0.10 0.00 0.56 0.00 0.00 36.38 34.59 3jrz s VAL 75 CO 0.20 -0.57 1.27 -2.84 -0.31 0.00 0.00 175.10 172.85 3jrz s PRO 76 N -3.74 4.42 0.52 4.82 0.02 -1.26 -0.44 135.00 139.34 3jrz s PRO 76 Ca 0.22 2.09 0.21 0.00 0.02 0.00 0.00 61.00 63.54 3jrz s PRO 76 Cb 0.02 -3.13 1.31 0.00 0.02 0.00 0.00 34.50 32.72 3jrz s PRO 76 CO 0.05 -0.14 2.05 -0.24 -0.33 0.00 0.00 177.00 178.39 3jrz h VAL 77 N 3.28 0.85 -0.14 3.83 3.04 -1.39 -1.31 116.25 124.41 3jrz h VAL 77 Ca -0.47 -0.02 0.04 0.00 -1.01 0.00 0.00 66.70 65.24 3jrz h VAL 77 Cb 1.22 0.80 -0.01 0.00 -2.01 0.00 0.00 31.29 31.29 3jrz h VAL 77 CO 0.70 0.01 0.19 0.11 -1.01 0.00 0.00 177.57 177.56 3jrz h LYS 78 N 0.05 0.00 -0.00 4.17 6.56 -1.90 -2.59 116.57 122.85 3jrz h LYS 78 Ca 0.17 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.76 3jrz h LYS 78 Cb 0.60 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.26 3jrz h LYS 78 CO -0.01 0.00 -0.19 0.44 -2.06 0.00 0.00 179.45 177.63 3jrz n ILE 79 N -3.64 0.00 -2.90 1.86 -0.00 -0.49 -4.81 119.36 109.37 3jrz n ILE 79 Ca 0.01 -0.07 -0.42 0.00 -0.00 0.00 0.00 62.75 62.26 3jrz n ILE 79 Cb 0.30 0.07 -0.05 0.00 -0.00 0.00 0.00 39.64 39.96 3jrz n ILE 79 CO 0.00 0.00 0.00 -0.76 -0.00 0.00 0.00 176.55 175.79 3jrz s LEU 80 N -2.57 4.07 0.08 7.28 1.43 -0.98 -4.78 118.68 123.21 3jrz s LEU 80 Ca 0.25 0.58 -0.06 0.00 -1.03 0.00 0.00 54.13 53.87 3jrz s LEU 80 Cb 0.19 -3.13 -0.02 0.00 0.03 0.00 0.00 46.19 43.27 3jrz s LEU 80 CO 0.52 -0.71 0.11 -0.94 0.23 0.00 0.00 176.35 175.55 3jrz s SER 81 N 1.73 0.26 -0.34 2.29 1.04 -1.26 -5.02 113.70 112.40 3jrz s SER 81 Ca 0.34 -0.79 -0.06 0.00 0.48 0.00 0.00 55.95 55.92 3jrz s SER 81 Cb -0.13 0.29 0.01 0.00 0.10 0.00 0.00 66.02 66.28 3jrz s SER 81 CO 0.15 -0.68 0.39 1.21 0.98 0.00 0.00 173.24 175.29 3jrz n GLU 82 N -0.00 -1.20 -2.23 4.02 2.13 -1.26 -2.12 120.64 119.97 3jrz n GLU 82 Ca -0.14 1.35 -0.42 0.00 0.66 0.00 0.00 57.16 58.60 3jrz n GLU 82 Cb 0.62 -4.09 -0.00 0.00 0.27 0.00 0.00 31.44 28.24 3jrz n GLU 82 CO 0.00 0.00 0.00 -0.35 -0.41 0.00 0.00 177.13 176.37 3jrz n PRO 83 N -0.81 3.01 0.27 5.31 -0.04 -1.26 -2.53 135.00 138.94 3jrz n PRO 83 Ca 0.04 -2.99 0.13 0.00 -0.04 0.00 0.00 63.50 60.64 3jrz n PRO 83 Cb 0.37 -3.42 0.76 0.00 -0.04 0.00 0.00 33.50 31.17 3jrz n PRO 83 CO 0.00 0.00 0.00 -0.39 -0.04 0.00 0.00 175.50 175.07 3jrz h VAL 84 N 4.98 0.59 -2.50 0.52 -1.51 -1.72 -3.47 116.25 113.15 3jrz h VAL 84 Ca 0.49 -0.41 0.01 0.00 -1.23 0.00 0.00 66.70 65.56 3jrz h VAL 84 Cb 0.78 1.26 0.00 0.00 -2.13 0.00 0.00 31.29 31.20 3jrz h VAL 84 CO 1.62 0.09 0.22 -3.20 -1.23 0.00 0.00 177.57 175.07 3jrz n ASN 85 N -3.73 -1.33 -3.67 4.19 2.85 -1.21 -5.03 115.26 107.32 3jrz n ASN 85 Ca -0.02 -1.87 -0.15 0.00 -0.11 0.00 0.00 54.58 52.43 3jrz n ASN 85 Cb 0.20 2.20 -0.08 0.00 1.24 0.00 0.00 39.78 43.34 3jrz n ASN 85 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 3jrz s GLU 86 N -2.05 0.77 -0.24 1.20 4.04 -1.26 -0.13 118.70 121.04 3jrz s GLU 86 Ca 0.11 0.17 0.13 0.00 0.04 0.00 0.00 54.97 55.42 3jrz s GLU 86 Cb -0.03 0.36 0.49 0.00 0.02 0.00 0.00 34.13 34.97 3jrz s GLU 86 CO 0.06 -0.20 1.42 1.28 -1.84 0.00 0.00 175.26 175.98 3jrz n LEU 87 N 1.55 3.85 0.25 1.83 4.77 0.54 -4.73 117.00 125.06 3jrz n LEU 87 Ca -0.19 -3.45 0.08 0.00 -0.03 0.00 0.00 56.01 52.43 3jrz n LEU 87 Cb 0.56 -0.58 0.64 0.00 -2.33 0.00 0.00 43.42 41.71 3jrz n LEU 87 CO 0.20 1.00 1.01 0.77 -1.33 0.00 0.00 177.39 179.04 3jrz h SER 88 N 1.19 0.00 0.71 -1.43 4.64 -1.89 0.51 113.55 117.28 3jrz h SER 88 Ca 0.12 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.44 3jrz h SER 88 Cb 1.51 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.60 3jrz h SER 88 CO 0.29 0.07 0.00 0.71 -0.87 0.00 0.00 176.83 177.03 3jrz h THR 89 N 0.00 0.00 -0.58 2.95 1.35 -1.98 -2.01 112.91 112.64 3jrz h THR 89 Ca -0.00 -0.27 0.00 0.00 -0.55 0.00 0.00 66.41 65.59 3jrz h THR 89 Cb 0.14 1.06 0.00 0.00 -1.73 0.00 0.00 68.15 67.62 3jrz h THR 89 CO 0.01 0.00 0.00 0.49 -0.25 0.00 0.00 175.52 175.77 3jrz n PHE 90 N -2.49 1.86 -0.34 4.73 3.72 0.17 -4.65 117.46 120.46 3jrz n PHE 90 Ca 0.01 -0.71 -0.01 0.00 -0.05 0.00 0.00 57.45 56.70 3jrz n PHE 90 Cb 0.23 -0.43 0.12 0.00 -0.94 0.00 0.00 39.48 38.46 3jrz n PHE 90 CO 0.00 0.00 0.00 0.07 -0.05 0.00 0.00 176.76 176.78 3jrz h ARG 91 N 3.90 1.11 -0.51 -1.08 0.11 -1.33 -1.85 114.38 114.73 3jrz h ARG 91 Ca 0.00 -0.07 0.03 0.00 0.10 0.00 0.00 59.98 60.04 3jrz h ARG 91 Cb 1.81 -0.25 -0.04 0.00 1.11 0.00 0.00 29.97 32.61 3jrz h ARG 91 CO 0.41 0.74 0.30 -0.91 0.10 0.00 0.00 179.97 180.60 3jrz h ASN 92 N 1.15 0.48 -0.31 0.08 4.21 -1.84 0.81 115.58 120.15 3jrz h ASN 92 Ca 0.37 0.01 -0.14 0.00 1.21 0.00 0.00 56.30 57.75 3jrz h ASN 92 Cb 0.02 -0.09 -0.01 0.00 -1.12 0.00 0.00 38.32 37.11 3jrz h ASN 92 CO -0.12 0.34 -0.31 -0.08 -1.29 0.00 0.00 177.43 175.96 3jrz h GLU 93 N 0.59 0.83 0.04 0.81 4.81 -1.82 -0.39 114.58 119.46 3jrz h GLU 93 Ca 0.21 -0.39 -0.00 0.00 -0.13 0.00 0.00 59.36 59.05 3jrz h GLU 93 Cb 0.04 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.41 3jrz h GLU 93 CO -0.10 1.02 -0.02 0.82 -0.73 0.00 0.00 179.01 180.00 3jrz h ILE 94 N 0.70 1.16 -0.77 2.32 2.04 -0.95 -1.55 117.51 120.46 3jrz h ILE 94 Ca 0.08 -0.67 -0.00 0.00 1.00 0.00 0.00 64.86 65.27 3jrz h ILE 94 Cb 0.86 1.60 -0.04 0.00 -0.74 0.00 0.00 36.82 38.50 3jrz h ILE 94 CO 0.08 0.17 0.46 0.40 0.00 0.00 0.00 178.15 179.26 3jrz h ILE 95 N -0.35 1.22 -0.72 -0.67 1.08 -0.81 -2.00 117.51 115.26 3jrz h ILE 95 Ca -0.01 -0.48 -0.00 0.00 -0.39 0.00 0.00 64.86 63.98 3jrz h ILE 95 Cb 0.32 0.14 -0.04 0.00 -3.07 0.00 0.00 36.82 34.18 3jrz h ILE 95 CO 0.01 0.23 0.43 0.00 -0.69 0.00 0.00 178.15 178.13 3jrz h ALA 96 N 1.25 1.41 -0.40 1.87 0.00 -0.94 0.16 119.26 122.61 3jrz h ALA 96 Ca 0.28 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 55.04 3jrz h ALA 96 Cb -0.04 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.45 3jrz h ALA 96 CO -0.05 0.51 0.00 0.00 0.00 0.00 0.00 179.25 179.71 3jrz h ALA 97 N 1.49 0.54 -0.55 0.00 0.00 -0.75 0.04 119.26 120.04 3jrz h ALA 97 Ca 0.26 -0.26 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 3jrz h ALA 97 Cb -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 3jrz h ALA 97 CO -0.05 0.31 0.17 0.82 0.00 0.00 0.00 179.25 180.50 3jrz h ILE 98 N 0.53 1.24 -0.91 0.00 2.04 -0.92 -1.87 117.51 117.61 3jrz h ILE 98 Ca 0.11 -0.80 0.09 0.00 1.00 0.00 0.00 64.86 65.27 3jrz h ILE 98 Cb 0.47 0.73 -0.07 0.00 -0.74 0.00 0.00 36.82 37.20 3jrz h ILE 98 CO 0.02 0.30 0.56 -0.78 0.00 0.00 0.00 178.15 178.24 3jrz h ASP 99 N 0.76 0.83 -0.00 1.72 3.58 -0.72 -2.09 116.42 120.50 3jrz h ASP 99 Ca 0.18 0.04 -0.10 0.00 0.42 0.00 0.00 57.03 57.57 3jrz h ASP 99 Cb 0.28 -0.13 -0.01 0.00 1.72 0.00 0.00 39.33 41.19 3jrz h ASP 99 CO -0.01 0.48 -0.28 0.15 -2.88 0.00 0.00 179.24 176.70 3jrz h PHE 100 N 0.94 0.49 -0.22 0.28 3.57 -0.51 0.43 116.94 121.92 3jrz h PHE 100 Ca 0.43 -0.11 -0.08 0.00 3.53 0.00 0.00 57.97 61.75 3jrz h PHE 100 Cb 0.35 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 38.95 3jrz h PHE 100 CO -0.03 0.68 -0.20 1.25 -2.23 0.00 0.00 178.31 177.78 3jrz h LEU 101 N 0.38 0.37 0.04 0.59 5.85 -0.67 -0.83 115.31 121.05 3jrz h LEU 101 Ca 0.05 -0.11 -0.38 0.00 0.84 0.00 0.00 57.88 58.29 3jrz h LEU 101 Cb 0.69 -0.10 -0.05 0.00 0.37 0.00 0.00 40.66 41.57 3jrz h LEU 101 CO 0.05 0.59 -2.26 -0.38 -0.34 0.00 0.00 178.44 176.09 3jrz n ILE 102 N -4.18 1.60 0.40 4.05 5.41 -0.99 -4.64 119.36 121.00 3jrz n ILE 102 Ca -0.00 -0.56 0.05 0.00 1.00 0.00 0.00 62.75 63.23 3jrz n ILE 102 Cb 0.35 -1.59 0.02 0.00 -0.71 0.00 0.00 39.64 37.70 3jrz n ILE 102 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 176.55 176.90 3jrz n THR 103 N -3.47 0.00 -4.21 1.39 -2.24 0.15 -5.08 114.28 100.83 3jrz n THR 103 Ca -0.41 -0.45 0.00 0.00 -2.27 0.00 0.00 64.05 60.92 3jrz n THR 103 Cb 0.99 1.15 0.00 0.00 -2.10 0.00 0.00 70.33 70.37 3jrz n THR 103 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3jrz n GLY 104 N 0.70 3.10 0.40 3.38 0.00 -0.32 -4.98 105.19 107.47 3jrz n GLY 104 Ca 0.05 -0.32 0.14 0.00 0.00 0.00 0.00 46.02 45.89 3jrz n GLY 104 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61