#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3jwn h ASP 2 N 0.00 0.00 -4.57 0.00 2.03 -2.15 -3.46 116.42 108.27 3jwn h ASP 2 Ca 0.00 0.00 -0.30 0.00 -0.73 0.00 0.00 57.03 56.00 3jwn h ASP 2 Cb 0.00 0.00 -0.19 0.00 -0.83 0.00 0.00 39.33 38.31 3jwn h ASP 2 CO 0.00 0.64 -0.74 -0.55 -1.03 0.00 0.00 179.24 177.57 3jwn s SER 3 N -6.23 1.22 -0.16 4.15 0.15 -1.26 -5.17 113.70 106.40 3jwn s SER 3 Ca 0.00 -0.70 -0.08 0.00 0.70 0.00 0.00 55.95 55.87 3jwn s SER 3 Cb 0.08 0.02 0.06 0.00 -1.71 0.00 0.00 66.02 64.48 3jwn s SER 3 CO 0.79 -0.24 0.39 0.28 1.20 0.00 0.00 173.24 175.66 3jwn s THR 4 N -1.99 -0.15 -0.16 6.45 -1.32 -1.26 -5.14 115.64 112.07 3jwn s THR 4 Ca -0.01 0.12 -0.14 0.00 -1.21 0.00 0.00 61.69 60.45 3jwn s THR 4 Cb -0.06 -0.58 -0.05 0.00 -1.51 0.00 0.00 72.50 70.30 3jwn s THR 4 CO -0.00 0.05 0.30 -0.63 -2.21 0.00 0.00 174.62 172.13 3jwn s ILE 5 N 1.63 5.30 -0.19 5.08 1.01 -1.26 -5.08 121.20 127.70 3jwn s ILE 5 Ca -0.08 0.56 0.00 0.00 0.00 0.00 0.00 60.65 61.13 3jwn s ILE 5 Cb -0.09 -3.64 0.02 0.00 0.01 0.00 0.00 42.46 38.75 3jwn s ILE 5 CO -0.12 0.38 -0.18 -0.89 0.00 0.00 0.00 174.94 174.13 3jwn s THR 6 N 0.51 2.25 -0.06 2.92 2.01 -1.26 -5.12 115.64 116.89 3jwn s THR 6 Ca 0.17 -0.88 -0.03 0.00 0.31 0.00 0.00 61.69 61.26 3jwn s THR 6 Cb -0.13 -1.96 -0.04 0.00 0.01 0.00 0.00 72.50 70.38 3jwn s THR 6 CO 0.04 0.52 0.11 -0.63 -0.69 0.00 0.00 174.62 173.97 3jwn s ILE 7 N 1.32 5.07 0.03 1.82 1.01 -1.26 -5.11 121.20 124.08 3jwn s ILE 7 Ca 0.05 -0.13 -0.07 0.00 0.00 0.00 0.00 60.65 60.51 3jwn s ILE 7 Cb -0.13 -3.27 -0.00 0.00 0.01 0.00 0.00 42.46 39.07 3jwn s ILE 7 CO -0.12 0.47 0.13 -0.13 0.00 0.00 0.00 174.94 175.30 3jwn s ARG 8 N -1.41 0.57 0.00 2.79 0.52 -1.26 -5.16 118.95 114.99 3jwn s ARG 8 Ca 0.20 -0.60 0.00 0.00 -0.52 0.00 0.00 55.73 54.80 3jwn s ARG 8 Cb -0.12 0.23 0.00 0.00 0.52 0.00 0.00 34.95 35.58 3jwn s ARG 8 CO 0.10 -0.14 0.00 0.41 0.02 0.00 0.00 175.30 175.68 3jwn n GLY 9 N 1.00 -2.15 3.05 -3.53 0.00 -1.26 -5.15 105.19 97.15 3jwn n GLY 9 Ca -0.20 -1.21 -0.15 0.00 0.00 0.00 0.00 46.02 44.45 3jwn n GLY 9 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3jwn s TYR 10 N -2.29 0.74 -0.32 1.61 2.02 -1.26 -5.12 117.35 112.73 3jwn s TYR 10 Ca 0.00 -0.35 -0.16 0.00 -0.37 0.00 0.00 57.07 56.19 3jwn s TYR 10 Cb 0.00 -0.45 -0.02 0.00 -0.40 0.00 0.00 41.96 41.10 3jwn s TYR 10 CO 0.00 -0.03 0.42 0.08 -1.57 0.00 0.00 175.55 174.45 3jwn s VAL 11 N -0.90 5.12 0.07 0.71 1.01 -1.26 -5.09 120.40 120.06 3jwn s VAL 11 Ca -0.04 0.31 -0.01 0.00 0.00 0.00 0.00 61.98 62.23 3jwn s VAL 11 Cb -0.07 -3.84 -0.04 0.00 0.00 0.00 0.00 36.38 32.43 3jwn s VAL 11 CO 0.00 -0.06 0.24 -0.13 0.00 0.00 0.00 175.10 175.16 3jwn s ARG 12 N 2.16 3.48 -0.52 2.72 1.81 -1.26 -5.07 118.95 122.28 3jwn s ARG 12 Ca 0.15 -0.35 -0.22 0.00 -1.72 0.00 0.00 55.73 53.59 3jwn s ARG 12 Cb -0.16 -3.00 0.04 0.00 -0.45 0.00 0.00 34.95 31.38 3jwn s ARG 12 CO 0.12 0.58 0.80 0.34 -0.68 0.00 0.00 175.30 176.46 3jwn s ASP 13 N -2.44 6.31 -0.10 0.23 -1.08 -1.26 -4.89 116.67 113.43 3jwn s ASP 13 Ca 0.36 -0.51 0.16 0.00 -0.52 0.00 0.00 52.55 52.03 3jwn s ASP 13 Cb -0.13 -2.38 0.57 0.00 -1.46 0.00 0.00 42.92 39.53 3jwn s ASP 13 CO 0.27 -1.06 1.49 -0.46 0.52 0.00 0.00 175.17 175.93 3jwn n ASN 14 N 6.89 4.12 -4.05 -0.34 6.94 -1.26 -0.44 115.26 127.12 3jwn n ASN 14 Ca -0.01 -2.48 -0.27 0.00 -0.02 0.00 0.00 54.58 51.80 3jwn n ASN 14 Cb 0.47 -0.49 -0.07 0.00 -2.36 0.00 0.00 39.78 37.33 3jwn n ASN 14 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3jwn n GLY 15 N 0.57 3.34 3.14 4.83 0.00 -1.26 -4.22 105.19 111.59 3jwn n GLY 15 Ca 0.21 -2.18 -0.11 0.00 0.00 0.00 0.00 46.02 43.94 3jwn n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jwn s SER 17 N -2.67 6.74 0.10 0.00 0.01 -0.03 -4.97 113.70 112.88 3jwn s SER 17 Ca 0.06 0.89 -0.31 0.00 1.31 0.00 0.00 55.95 57.91 3jwn s SER 17 Cb 0.02 -2.22 -0.08 0.00 0.21 0.00 0.00 66.02 63.94 3jwn s SER 17 CO -0.04 0.28 1.47 -0.69 0.41 0.00 0.00 173.24 174.67 3jwn s VAL 18 N -1.19 3.18 0.79 3.43 1.01 -1.26 -0.03 120.40 126.33 3jwn s VAL 18 Ca 0.27 0.79 -0.12 0.00 0.00 0.00 0.00 61.98 62.92 3jwn s VAL 18 Cb -0.16 -3.51 0.07 0.00 0.00 0.00 0.00 36.38 32.79 3jwn s VAL 18 CO 0.15 0.04 1.13 0.00 0.00 0.00 0.00 175.10 176.42 3jwn s ALA 19 N 1.51 2.01 0.25 5.51 0.00 -0.59 -4.74 121.76 125.72 3jwn s ALA 19 Ca 0.67 0.52 -0.04 0.00 0.00 0.00 0.00 51.96 53.10 3jwn s ALA 19 Cb -0.38 -3.37 0.37 0.00 0.00 0.00 0.00 23.12 19.74 3jwn s ALA 19 CO 0.30 -2.04 1.85 0.00 0.00 0.00 0.00 175.76 175.87 3jwn h ALA 20 N -1.06 1.25 -0.46 0.00 0.00 -1.90 -1.09 119.26 115.99 3jwn h ALA 20 Ca -0.45 -0.01 0.08 0.00 0.00 0.00 0.00 54.91 54.54 3jwn h ALA 20 Cb 1.26 -0.24 -0.10 0.00 0.00 0.00 0.00 17.79 18.71 3jwn h ALA 20 CO 0.48 0.29 -0.36 0.93 0.00 0.00 0.00 179.25 180.60 3jwn h GLU 21 N 1.00 -0.23 -0.01 0.00 5.08 -1.93 -3.08 114.58 115.41 3jwn h GLU 21 Ca 0.40 0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.77 3jwn h GLU 21 Cb 0.21 0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.51 3jwn h GLU 21 CO -0.19 -0.16 -0.13 0.43 -1.00 0.00 0.00 179.01 177.97 3jwn n SER 22 N -5.42 0.73 -0.18 1.42 7.64 -0.51 -4.12 113.62 113.18 3jwn n SER 22 Ca 0.02 -0.81 -0.04 0.00 1.01 0.00 0.00 58.87 59.05 3jwn n SER 22 Cb 0.35 -0.00 0.03 0.00 -1.01 0.00 0.00 64.21 63.57 3jwn n SER 22 CO 0.00 0.00 0.00 0.74 -3.01 0.00 0.00 175.04 172.77 3jwn h THR 23 N 0.95 0.31 -3.15 0.44 2.02 -1.21 -3.41 112.91 108.86 3jwn h THR 23 Ca 0.00 0.00 -0.18 0.00 0.77 0.00 0.00 66.41 67.00 3jwn h THR 23 Cb 0.39 0.31 -0.27 0.00 -1.74 0.00 0.00 68.15 66.84 3jwn h THR 23 CO 0.00 0.00 -0.46 0.20 0.37 0.00 0.00 175.52 175.63 3jwn s ASN 24 N -5.17 -0.24 0.34 4.18 0.01 -1.26 -5.10 114.94 107.70 3jwn s ASN 24 Ca -0.14 0.47 -0.09 0.00 -0.71 0.00 0.00 52.86 52.39 3jwn s ASN 24 Cb 0.17 0.45 0.02 0.00 0.41 0.00 0.00 41.25 42.30 3jwn s ASN 24 CO 0.71 -0.10 0.59 0.72 -1.51 0.00 0.00 177.10 177.52 3jwn s PHE 25 N 0.37 0.59 0.11 2.20 -0.12 -1.26 -4.96 117.98 114.90 3jwn s PHE 25 Ca -0.02 -1.01 0.08 0.00 -0.05 0.00 0.00 56.93 55.93 3jwn s PHE 25 Cb -0.04 0.30 -0.04 0.00 -0.63 0.00 0.00 43.02 42.62 3jwn s PHE 25 CO -0.02 -1.27 -0.20 0.99 -0.05 0.00 0.00 175.22 174.67 3jwn s THR 26 N -2.96 1.69 -0.15 -4.49 2.01 -1.26 -5.11 115.64 105.37 3jwn s THR 26 Ca 0.23 -1.57 0.01 0.00 0.31 0.00 0.00 61.69 60.68 3jwn s THR 26 Cb -0.02 -1.56 0.02 0.00 0.01 0.00 0.00 72.50 70.94 3jwn s THR 26 CO 0.15 -0.10 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.11 3jwn s VAL 27 N -1.26 1.88 -0.39 3.82 1.01 -1.26 -5.06 120.40 119.13 3jwn s VAL 27 Ca 0.07 -0.85 -0.15 0.00 0.00 0.00 0.00 61.98 61.05 3jwn s VAL 27 Cb -0.10 -1.70 0.01 0.00 0.00 0.00 0.00 36.38 34.60 3jwn s VAL 27 CO 0.04 0.51 0.33 -0.62 0.00 0.00 0.00 175.10 175.37 3jwn s ASP 28 N 1.15 6.13 0.05 3.32 -1.08 -1.26 -4.92 116.67 120.06 3jwn s ASP 28 Ca -0.00 -0.67 0.27 0.00 -0.52 0.00 0.00 52.55 51.63 3jwn s ASP 28 Cb -0.14 -2.18 0.84 0.00 -1.46 0.00 0.00 42.92 39.99 3jwn s ASP 28 CO -0.08 -0.43 1.68 0.18 0.52 0.00 0.00 175.17 177.05 3jwn n LEU 29 N 5.29 0.36 0.00 -1.34 4.77 -1.26 -5.03 117.00 119.79 3jwn n LEU 29 Ca -0.10 0.33 0.00 0.00 -0.03 0.00 0.00 56.01 56.21 3jwn n LEU 29 Cb 0.48 -0.36 0.00 0.00 -2.33 0.00 0.00 43.42 41.21 3jwn n LEU 29 CO 0.41 -0.00 0.00 0.23 -1.33 0.00 0.00 177.39 176.70 3jwn n MET 30 N -1.70 0.00 -2.69 3.23 2.81 -1.26 -4.70 117.12 112.81 3jwn n MET 30 Ca 0.06 0.00 -0.39 0.00 -1.81 0.00 0.00 57.70 55.55 3jwn n MET 30 Cb 0.37 0.00 -0.06 0.00 -0.71 0.00 0.00 33.22 32.82 3jwn n MET 30 CO 0.00 0.00 0.00 -2.00 1.51 0.00 0.00 175.97 175.48 3jwn s GLU 31 N 0.00 4.75 -0.05 0.03 -6.30 -1.26 -5.06 118.70 110.81 3jwn s GLU 31 Ca 0.00 1.53 -0.01 0.00 -2.50 0.00 0.00 54.97 53.99 3jwn s GLU 31 Cb 0.00 -3.16 0.03 0.00 0.00 0.00 0.00 34.13 30.99 3jwn s GLU 31 CO 0.00 0.40 0.01 -0.80 0.02 0.00 0.00 175.26 174.88 3jwn s ASN 32 N -1.20 1.03 0.33 -1.70 0.01 -1.26 -5.14 114.94 107.02 3jwn s ASN 32 Ca 0.44 -0.04 -0.29 0.00 -0.71 0.00 0.00 52.86 52.26 3jwn s ASN 32 Cb -0.26 -0.31 -0.10 0.00 0.41 0.00 0.00 41.25 40.98 3jwn s ASN 32 CO 0.32 -0.15 1.32 0.00 -1.51 0.00 0.00 177.10 177.08 3jwn s ALA 33 N 1.55 3.51 0.17 0.60 0.00 -1.26 -4.94 121.76 121.39 3jwn s ALA 33 Ca -0.02 1.28 -0.06 0.00 0.00 0.00 0.00 51.96 53.16 3jwn s ALA 33 Cb -0.13 -3.49 0.06 0.00 0.00 0.00 0.00 23.12 19.56 3jwn s ALA 33 CO -0.03 -0.67 1.49 0.00 0.00 0.00 0.00 175.76 176.55 3jwn h ALA 34 N 3.44 0.64 0.00 0.00 0.00 -2.00 -3.30 119.26 118.04 3jwn h ALA 34 Ca -0.49 -0.50 -0.02 0.00 0.00 0.00 0.00 54.91 53.90 3jwn h ALA 34 Cb 1.23 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.93 3jwn h ALA 34 CO 0.66 0.68 -0.11 -0.22 0.00 0.00 0.00 179.25 180.26 3jwn h LYS 35 N 0.53 0.00 0.00 0.00 3.64 -1.95 -2.99 116.57 115.80 3jwn h LYS 35 Ca 0.02 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.40 3jwn h LYS 35 Cb 1.08 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.90 3jwn h LYS 35 CO 0.10 0.11 0.00 0.00 -2.27 0.00 0.00 179.45 177.39 3jwn n GLN 36 N -4.09 0.09 -2.39 1.90 10.64 -1.24 -4.18 117.38 118.10 3jwn n GLN 36 Ca -0.02 0.25 -0.43 0.00 -1.83 0.00 0.00 57.00 54.96 3jwn n GLN 36 Cb 0.19 -1.50 0.00 0.00 -0.86 0.00 0.00 30.24 28.07 3jwn n GLN 36 CO 0.00 0.00 0.00 1.19 -1.83 0.00 0.00 177.06 176.42 3jwn n PHE 37 N -1.36 3.85 -2.68 2.61 0.99 -1.13 -4.80 117.46 114.95 3jwn n PHE 37 Ca 0.04 -2.98 -0.42 0.00 -0.00 0.00 0.00 57.45 54.09 3jwn n PHE 37 Cb 0.08 -2.25 -0.03 0.00 -1.00 0.00 0.00 39.48 36.28 3jwn n PHE 37 CO 0.00 0.00 0.00 -0.80 -0.00 0.00 0.00 176.76 175.96 3jwn s ASN 38 N 2.40 6.19 0.32 4.37 0.01 -1.26 -4.80 114.94 122.16 3jwn s ASN 38 Ca 0.44 -0.73 0.00 0.00 -0.71 0.00 0.00 52.86 51.86 3jwn s ASN 38 Cb 0.07 -2.50 0.00 0.00 0.41 0.00 0.00 41.25 39.22 3jwn s ASN 38 CO -0.00 -1.66 0.00 0.59 -1.51 0.00 0.00 177.10 174.52 3jwn n ASN 39 N 8.67 -4.38 -4.73 -1.22 3.02 -1.26 -4.43 115.26 110.92 3jwn n ASN 39 Ca 0.02 0.74 -0.42 0.00 -0.03 0.00 0.00 54.58 54.90 3jwn n ASN 39 Cb 0.48 -2.67 -0.02 0.00 -0.61 0.00 0.00 39.78 36.95 3jwn n ASN 39 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 3jwn s ILE 40 N -3.47 2.09 0.00 2.41 1.01 -1.26 -2.67 121.20 119.31 3jwn s ILE 40 Ca 0.00 0.07 0.00 0.00 0.00 0.00 0.00 60.65 60.72 3jwn s ILE 40 Cb 0.00 -3.04 0.00 0.00 0.01 0.00 0.00 42.46 39.43 3jwn s ILE 40 CO 0.00 0.01 0.00 0.61 0.00 0.00 0.00 174.94 175.56 3jwn n GLY 41 N 3.08 0.63 3.76 6.18 0.00 -0.39 -4.99 105.19 113.45 3jwn n GLY 41 Ca 0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.73 3jwn n GLY 41 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3jwn s ALA 42 N -2.10 3.57 0.03 4.61 0.00 -1.09 -4.72 121.76 122.06 3jwn s ALA 42 Ca 0.00 1.32 0.05 0.00 0.00 0.00 0.00 51.96 53.33 3jwn s ALA 42 Cb 0.00 -3.53 -0.02 0.00 0.00 0.00 0.00 23.12 19.57 3jwn s ALA 42 CO 0.00 -0.73 -0.16 0.95 0.00 0.00 0.00 175.76 175.82 3jwn s THR 43 N -0.57 1.25 0.94 0.00 -4.23 -1.26 -1.72 115.64 110.05 3jwn s THR 43 Ca 0.54 -0.96 -0.13 0.00 -1.18 0.00 0.00 61.69 59.96 3jwn s THR 43 Cb -0.41 -1.10 0.16 0.00 1.34 0.00 0.00 72.50 72.48 3jwn s THR 43 CO 0.49 0.12 1.14 0.42 -0.54 0.00 0.00 174.62 176.26 3jwn s THR 44 N -0.73 1.97 0.85 3.99 -4.23 -1.04 -5.00 115.64 111.45 3jwn s THR 44 Ca 0.04 0.00 -0.10 0.00 -1.18 0.00 0.00 61.69 60.44 3jwn s THR 44 Cb -0.08 -2.72 0.10 0.00 1.34 0.00 0.00 72.50 71.15 3jwn s THR 44 CO 0.01 0.00 1.11 -2.84 -0.54 0.00 0.00 174.62 172.36 3jwn s PRO 45 N -5.30 1.60 0.14 3.99 0.02 -1.26 -4.68 135.00 129.51 3jwn s PRO 45 Ca 0.65 1.26 -0.30 0.00 0.02 0.00 0.00 61.00 62.64 3jwn s PRO 45 Cb -0.14 -1.81 -0.07 0.00 0.02 0.00 0.00 34.50 32.50 3jwn s PRO 45 CO 0.54 -2.13 1.03 0.14 -0.33 0.00 0.00 177.00 176.24 3jwn s VAL 46 N -2.80 4.22 -0.27 3.83 -7.23 -1.26 -4.72 120.40 112.17 3jwn s VAL 46 Ca 0.64 1.86 -0.04 0.00 -1.81 0.00 0.00 61.98 62.63 3jwn s VAL 46 Cb -0.20 -4.19 0.02 0.00 0.56 0.00 0.00 36.38 32.57 3jwn s VAL 46 CO 0.57 0.30 -0.00 -0.69 -0.31 0.00 0.00 175.10 174.96 3jwn s VAL 47 N -0.08 3.31 0.07 1.32 1.01 0.04 -4.94 120.40 121.13 3jwn s VAL 47 Ca 0.48 -0.89 -0.30 0.00 0.00 0.00 0.00 61.98 61.27 3jwn s VAL 47 Cb -0.26 -2.70 -0.05 0.00 0.00 0.00 0.00 36.38 33.37 3jwn s VAL 47 CO 0.32 0.15 1.06 -2.16 0.00 0.00 0.00 175.10 174.47 3jwn s PRO 48 N 1.39 4.55 0.38 2.72 0.04 -1.26 -1.25 135.00 141.57 3jwn s PRO 48 Ca 0.01 1.58 0.04 0.00 0.04 0.00 0.00 61.00 62.67 3jwn s PRO 48 Cb -0.17 -3.38 -0.04 0.00 0.04 0.00 0.00 34.50 30.95 3jwn s PRO 48 CO -0.02 -0.05 0.09 -0.59 0.04 0.00 0.00 177.00 176.47 3jwn s PHE 49 N 0.65 1.87 0.21 0.56 -0.12 -1.06 -4.97 117.98 115.11 3jwn s PHE 49 Ca 0.53 -1.12 -0.16 0.00 -0.05 0.00 0.00 56.93 56.13 3jwn s PHE 49 Cb -0.25 -1.24 0.02 0.00 -0.63 0.00 0.00 43.02 40.91 3jwn s PHE 49 CO 0.30 -0.13 0.51 -0.98 -0.05 0.00 0.00 175.22 174.87 3jwn s ARG 50 N -3.81 1.41 -0.10 1.99 1.70 -1.26 -0.88 118.95 118.00 3jwn s ARG 50 Ca 0.28 -0.96 0.01 0.00 -0.47 0.00 0.00 55.73 54.59 3jwn s ARG 50 Cb 0.05 0.51 0.02 0.00 -0.57 0.00 0.00 34.95 34.96 3jwn s ARG 50 CO 0.14 -0.60 -0.09 0.42 -1.08 0.00 0.00 175.30 174.09 3jwn s ILE 51 N -3.91 1.08 -0.10 4.99 1.01 0.17 -4.99 121.20 119.45 3jwn s ILE 51 Ca 0.12 -0.37 -0.11 0.00 0.00 0.00 0.00 60.65 60.29 3jwn s ILE 51 Cb -0.01 -1.05 -0.05 0.00 0.01 0.00 0.00 42.46 41.36 3jwn s ILE 51 CO -0.00 0.36 0.25 -0.76 0.00 0.00 0.00 174.94 174.79 3jwn s LEU 52 N 1.32 4.37 -0.18 2.97 1.02 -1.26 -0.35 118.68 126.57 3jwn s LEU 52 Ca -0.02 0.60 0.01 0.00 0.02 0.00 0.00 54.13 54.74 3jwn s LEU 52 Cb -0.14 -2.29 0.01 0.00 0.02 0.00 0.00 46.19 43.80 3jwn s LEU 52 CO -0.04 0.30 -0.19 -0.76 0.02 0.00 0.00 176.35 175.69 3jwn s LEU 53 N -0.63 2.21 -0.28 1.79 1.43 0.86 -1.53 118.68 122.52 3jwn s LEU 53 Ca 0.17 -0.61 -0.21 0.00 -1.03 0.00 0.00 54.13 52.45 3jwn s LEU 53 Cb -0.13 -1.50 0.12 0.00 0.03 0.00 0.00 46.19 44.71 3jwn s LEU 53 CO 0.06 0.01 0.97 -0.55 0.23 0.00 0.00 176.35 177.07 3jwn s SER 54 N 1.21 -0.53 0.84 2.29 0.15 0.95 -1.43 113.70 117.18 3jwn s SER 54 Ca 0.03 0.94 -0.12 0.00 0.70 0.00 0.00 55.95 57.50 3jwn s SER 54 Cb -0.14 1.06 0.09 0.00 -1.71 0.00 0.00 66.02 65.33 3jwn s SER 54 CO -0.10 -0.16 1.16 -2.84 1.20 0.00 0.00 173.24 172.50 3jwn s PRO 55 N 0.70 1.75 0.05 5.44 0.02 -1.26 -4.01 135.00 137.68 3jwn s PRO 55 Ca -0.02 0.21 0.08 0.00 0.02 0.00 0.00 61.00 61.30 3jwn s PRO 55 Cb -0.05 -1.92 -0.03 0.00 0.02 0.00 0.00 34.50 32.53 3jwn s PRO 55 CO -0.10 -1.76 -0.22 0.00 -0.33 0.00 0.00 177.00 174.59 3jwn s GLY 57 N -1.22 2.31 0.04 0.00 0.00 0.15 -3.97 107.32 104.63 3jwn s GLY 57 Ca 0.09 0.58 0.21 0.00 0.00 0.00 0.00 44.72 45.60 3jwn s GLY 57 CO 0.02 0.92 1.67 0.70 0.00 0.00 0.00 173.10 176.41 3jwn n ASN 58 N -1.87 0.11 -0.75 1.64 3.02 -1.17 -2.14 115.26 114.10 3jwn n ASN 58 Ca 0.10 0.52 0.08 0.00 -0.03 0.00 0.00 54.58 55.25 3jwn n ASN 58 Cb 0.52 -0.55 0.22 0.00 -0.61 0.00 0.00 39.78 39.36 3jwn n ASN 58 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3jwn n ALA 59 N -1.54 2.71 -1.76 5.41 0.00 0.41 -4.57 120.51 121.17 3jwn n ALA 59 Ca 0.05 -1.98 -0.40 0.00 0.00 0.00 0.00 53.44 51.11 3jwn n ALA 59 Cb 0.25 -0.60 -0.05 0.00 0.00 0.00 0.00 19.45 19.06 3jwn n ALA 59 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 3jwn s VAL 60 N -2.29 3.63 0.00 0.00 -7.23 -1.11 -4.36 120.40 109.05 3jwn s VAL 60 Ca 0.35 1.58 0.00 0.00 -1.81 0.00 0.00 61.98 62.10 3jwn s VAL 60 Cb 0.27 -3.98 0.00 0.00 0.56 0.00 0.00 36.38 33.23 3jwn s VAL 60 CO 0.10 0.33 0.00 -1.54 -0.31 0.00 0.00 175.10 173.68 3jwn n SER 61 N 1.05 1.41 -3.64 4.85 3.41 -1.26 -4.24 113.62 115.20 3jwn n SER 61 Ca -0.00 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.52 3jwn n SER 61 Cb 0.46 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.39 3jwn n SER 61 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3jwn s ALA 62 N -1.95 -1.47 0.05 7.33 0.00 -1.26 -1.01 121.76 123.45 3jwn s ALA 62 Ca 0.00 0.18 0.03 0.00 0.00 0.00 0.00 51.96 52.17 3jwn s ALA 62 Cb 0.00 0.81 -0.03 0.00 0.00 0.00 0.00 23.12 23.90 3jwn s ALA 62 CO 0.00 -0.90 -0.10 0.08 0.00 0.00 0.00 175.76 174.84 3jwn s VAL 63 N -3.72 0.73 -0.43 0.00 1.01 -0.70 -1.11 120.40 116.18 3jwn s VAL 63 Ca 0.06 -1.16 -0.09 0.00 0.00 0.00 0.00 61.98 60.80 3jwn s VAL 63 Cb -0.03 -0.76 0.09 0.00 0.00 0.00 0.00 36.38 35.68 3jwn s VAL 63 CO -0.03 -0.33 0.27 -0.54 0.00 0.00 0.00 175.10 174.47 3jwn s LYS 64 N -1.64 2.53 -0.10 2.72 1.02 0.14 -0.89 119.74 123.51 3jwn s LYS 64 Ca -0.07 -1.56 -0.22 0.00 0.02 0.00 0.00 55.97 54.14 3jwn s LYS 64 Cb -0.10 -3.80 -0.04 0.00 -0.52 0.00 0.00 37.83 33.38 3jwn s LYS 64 CO 0.01 -1.02 0.63 0.08 -0.92 0.00 0.00 175.35 174.13 3jwn s VAL 65 N 1.39 5.08 0.10 3.17 1.01 -1.26 -2.30 120.40 127.59 3jwn s VAL 65 Ca 0.04 1.26 0.03 0.00 0.00 0.00 0.00 61.98 63.32 3jwn s VAL 65 Cb -0.24 -3.96 -0.04 0.00 0.00 0.00 0.00 36.38 32.14 3jwn s VAL 65 CO 0.01 0.25 -0.09 -0.83 0.00 0.00 0.00 175.10 174.43 3jwn s GLY 66 N 0.81 0.84 -0.07 4.51 0.00 -0.50 -4.91 107.32 108.00 3jwn s GLY 66 Ca 0.33 -1.22 0.03 0.00 0.00 0.00 0.00 44.72 43.86 3jwn s GLY 66 CO 0.15 -1.30 -0.17 -1.36 0.00 0.00 0.00 173.10 170.41 3jwn s PHE 67 N -2.68 1.83 0.20 1.90 0.08 -1.26 -0.57 117.98 117.48 3jwn s PHE 67 Ca 0.07 -0.66 0.10 0.00 0.12 0.00 0.00 56.93 56.56 3jwn s PHE 67 Cb -0.01 -1.27 -0.04 0.00 -0.57 0.00 0.00 43.02 41.12 3jwn s PHE 67 CO -0.01 -0.28 -0.20 0.95 -0.10 0.00 0.00 175.22 175.58 3jwn s THR 68 N 0.40 2.10 0.00 0.64 -4.23 0.78 -1.14 115.64 114.18 3jwn s THR 68 Ca -0.13 -2.06 0.00 0.00 -1.18 0.00 0.00 61.69 58.32 3jwn s THR 68 Cb -0.15 -2.03 0.00 0.00 1.34 0.00 0.00 72.50 71.66 3jwn s THR 68 CO 0.05 -0.29 0.00 0.61 -0.54 0.00 0.00 174.62 174.45 3jwn n GLY 69 N 0.08 -0.13 3.60 3.99 0.00 -1.26 -1.35 105.19 110.11 3jwn n GLY 69 Ca -0.11 -1.23 -0.43 0.00 0.00 0.00 0.00 46.02 44.25 3jwn n GLY 69 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3jwn s VAL 70 N -2.00 3.61 0.71 1.61 1.01 -1.26 -4.81 120.40 119.26 3jwn s VAL 70 Ca 0.00 0.62 -0.11 0.00 0.00 0.00 0.00 61.98 62.49 3jwn s VAL 70 Cb 0.00 -3.80 0.02 0.00 0.00 0.00 0.00 36.38 32.60 3jwn s VAL 70 CO 0.00 -0.49 1.07 0.00 0.00 0.00 0.00 175.10 175.68 3jwn s ALA 71 N 6.34 2.54 0.22 5.51 0.00 -1.26 -1.40 121.76 133.71 3jwn s ALA 71 Ca 0.74 0.20 -0.30 0.00 0.00 0.00 0.00 51.96 52.61 3jwn s ALA 71 Cb -0.20 -3.22 -0.08 0.00 0.00 0.00 0.00 23.12 19.61 3jwn s ALA 71 CO 0.33 -1.35 1.06 0.34 0.00 0.00 0.00 175.76 176.14 3jwn s ASP 72 N -3.49 7.35 0.03 0.00 2.15 -0.88 -4.44 116.67 117.39 3jwn s ASP 72 Ca 0.60 2.11 0.13 0.00 0.43 0.00 0.00 52.55 55.82 3jwn s ASP 72 Cb -0.16 -2.61 0.58 0.00 -0.30 0.00 0.00 42.92 40.43 3jwn s ASP 72 CO 0.53 -0.12 1.43 -1.54 -0.17 0.00 0.00 175.17 175.30 3jwn n SER 73 N 1.84 0.08 -0.00 -0.34 3.41 -1.26 -2.05 113.62 115.30 3jwn n SER 73 Ca 0.01 0.52 0.06 0.00 -0.26 0.00 0.00 58.87 59.20 3jwn n SER 73 Cb 0.46 -0.54 -0.08 0.00 -0.26 0.00 0.00 64.21 63.79 3jwn n SER 73 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 3jwn n HIS 74 N -1.60 0.00 -3.52 7.33 8.25 -1.26 -4.94 115.22 119.48 3jwn n HIS 74 Ca 0.03 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.49 3jwn n HIS 74 Cb 0.15 -0.01 -0.03 0.00 1.12 0.00 0.00 29.99 31.22 3jwn n HIS 74 CO 0.00 0.00 0.00 1.21 0.64 0.00 0.00 176.34 178.19 3jwn s ASN 75 N -2.29 -1.19 0.48 0.41 3.84 -0.87 -5.05 114.94 110.27 3jwn s ASN 75 Ca 0.05 1.39 0.28 0.00 0.21 0.00 0.00 52.86 54.78 3jwn s ASN 75 Cb 0.10 2.26 0.97 0.00 -0.55 0.00 0.00 41.25 44.03 3jwn s ASN 75 CO 0.55 -0.23 1.84 0.00 -2.79 0.00 0.00 177.10 176.47 3jwn h ALA 76 N 7.99 0.99 0.00 1.71 0.00 -1.92 -2.95 119.26 125.08 3jwn h ALA 76 Ca -0.19 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.63 3jwn h ALA 76 Cb 1.12 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.89 3jwn h ALA 76 CO 0.14 0.13 0.00 0.09 0.00 0.00 0.00 179.25 179.60 3jwn n ASN 77 N -3.20 0.44 -4.81 0.00 5.03 -1.26 -4.26 115.26 107.19 3jwn n ASN 77 Ca 0.01 0.57 -0.28 0.00 0.87 0.00 0.00 54.58 55.75 3jwn n ASN 77 Cb 0.41 -0.68 -0.05 0.00 -1.02 0.00 0.00 39.78 38.44 3jwn n ASN 77 CO 0.00 0.00 0.00 -0.76 -1.83 0.00 0.00 177.26 174.67 3jwn s LEU 78 N -3.88 3.88 -0.13 3.41 1.43 -1.12 -3.07 118.68 119.19 3jwn s LEU 78 Ca 0.09 -0.05 -0.24 0.00 -1.03 0.00 0.00 54.13 52.91 3jwn s LEU 78 Cb 0.12 -2.50 -0.03 0.00 0.03 0.00 0.00 46.19 43.82 3jwn s LEU 78 CO 0.46 0.10 0.74 -0.22 0.23 0.00 0.00 176.35 177.67 3jwn s LEU 79 N -2.87 4.23 0.35 1.79 2.96 0.10 -2.08 118.68 123.16 3jwn s LEU 79 Ca 0.31 1.11 -0.27 0.00 -0.22 0.00 0.00 54.13 55.06 3jwn s LEU 79 Cb -0.11 -3.11 -0.09 0.00 0.50 0.00 0.00 46.19 43.38 3jwn s LEU 79 CO 0.24 -0.26 1.16 0.00 -1.32 0.00 0.00 176.35 176.17 3jwn s ALA 80 N 1.55 3.28 0.50 5.97 0.00 -0.49 -1.46 121.76 131.11 3jwn s ALA 80 Ca 0.36 0.97 -0.18 0.00 0.00 0.00 0.00 51.96 53.12 3jwn s ALA 80 Cb -0.17 -3.37 -0.08 0.00 0.00 0.00 0.00 23.12 19.50 3jwn s ALA 80 CO 0.14 -0.41 0.98 -0.51 0.00 0.00 0.00 175.76 175.97 3jwn s LEU 81 N -2.07 3.69 0.23 0.00 1.43 -1.26 -4.73 118.68 115.97 3jwn s LEU 81 Ca 0.52 1.61 -0.31 0.00 -1.03 0.00 0.00 54.13 54.92 3jwn s LEU 81 Cb -0.32 -4.52 -0.11 0.00 0.03 0.00 0.00 46.19 41.28 3jwn s LEU 81 CO 0.41 -0.56 1.57 -1.61 0.23 0.00 0.00 176.35 176.39 3jwn s GLU 82 N -3.87 4.18 -1.01 1.70 2.02 0.40 -4.94 118.70 117.18 3jwn s GLU 82 Ca 0.60 2.46 -0.13 0.00 0.02 0.00 0.00 54.97 57.91 3jwn s GLU 82 Cb -0.10 -3.09 0.21 0.00 0.10 0.00 0.00 34.13 31.25 3jwn s GLU 82 CO 0.27 -0.60 1.08 1.21 0.02 0.00 0.00 175.26 177.25 3jwn s ASN 83 N 0.77 6.97 0.52 -0.19 3.84 -1.26 -4.74 114.94 120.85 3jwn s ASN 83 Ca 0.66 -2.91 0.02 0.00 0.21 0.00 0.00 52.86 50.85 3jwn s ASN 83 Cb -0.46 -2.29 0.00 0.00 -0.55 0.00 0.00 41.25 37.96 3jwn s ASN 83 CO 0.39 -0.62 0.11 0.42 -2.79 0.00 0.00 177.10 174.62 3jwn s THR 84 N 0.51 1.28 0.22 -5.21 -4.23 -1.26 -5.04 115.64 101.91 3jwn s THR 84 Ca 0.30 -1.86 -0.06 0.00 -1.18 0.00 0.00 61.69 58.89 3jwn s THR 84 Cb -0.07 -2.13 0.11 0.00 1.34 0.00 0.00 72.50 71.74 3jwn s THR 84 CO -0.07 0.00 1.73 1.62 -0.54 0.00 0.00 174.62 177.36 3jwn h VAL 85 N 1.17 1.25 0.00 2.29 3.04 -2.03 -3.15 116.25 118.83 3jwn h VAL 85 Ca -0.42 -1.00 0.00 0.00 -1.01 0.00 0.00 66.70 64.27 3jwn h VAL 85 Cb 1.31 0.69 0.00 0.00 -2.01 0.00 0.00 31.29 31.28 3jwn h VAL 85 CO 0.69 0.37 -0.01 0.28 -1.01 0.00 0.00 177.57 177.89 3jwn h SER 86 N 0.94 0.00 -4.07 3.17 0.02 -1.96 -3.47 113.55 108.17 3jwn h SER 86 Ca 0.19 -0.00 -0.47 0.00 -0.84 0.00 0.00 61.79 60.66 3jwn h SER 86 Cb 0.42 0.00 0.01 0.00 0.14 0.00 0.00 62.40 62.97 3jwn h SER 86 CO 0.01 0.00 0.31 0.00 -1.14 0.00 0.00 176.83 176.02 3jwn s ALA 87 N -3.12 3.13 0.12 3.77 0.00 -1.19 -1.07 121.76 123.40 3jwn s ALA 87 Ca 0.10 0.12 -0.30 0.00 0.00 0.00 0.00 51.96 51.88 3jwn s ALA 87 Cb 0.11 -3.03 -0.06 0.00 0.00 0.00 0.00 23.12 20.14 3jwn s ALA 87 CO 0.61 -0.15 1.10 0.00 0.00 0.00 0.00 175.76 177.33 3jwn s ALA 88 N -2.52 3.34 0.48 0.00 0.00 -0.53 -4.60 121.76 117.93 3jwn s ALA 88 Ca 0.57 0.77 0.08 0.00 0.00 0.00 0.00 51.96 53.39 3jwn s ALA 88 Cb -0.10 -3.37 0.03 0.00 0.00 0.00 0.00 23.12 19.68 3jwn s ALA 88 CO 0.29 -0.26 0.60 0.00 0.00 0.00 0.00 175.76 176.40 3jwn s ALA 89 N 0.28 4.51 -1.05 0.00 0.00 -1.07 -4.67 121.76 119.77 3jwn s ALA 89 Ca 0.52 -1.83 0.00 0.00 0.00 0.00 0.00 51.96 50.65 3jwn s ALA 89 Cb -0.28 -1.40 0.00 0.00 0.00 0.00 0.00 23.12 21.44 3jwn s ALA 89 CO 0.32 -0.48 0.00 0.41 0.00 0.00 0.00 175.76 176.01 3jwn n GLY 90 N -1.93 1.01 3.08 0.00 0.00 -1.26 -3.00 105.19 103.09 3jwn n GLY 90 Ca 0.09 -0.56 -0.08 0.00 0.00 0.00 0.00 46.02 45.47 3jwn n GLY 90 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3jwn s LEU 91 N -2.37 2.43 -0.02 0.99 1.43 -1.26 -1.63 118.68 118.25 3jwn s LEU 91 Ca 0.00 -0.88 -0.13 0.00 -1.03 0.00 0.00 54.13 52.10 3jwn s LEU 91 Cb 0.00 0.12 0.02 0.00 0.03 0.00 0.00 46.19 46.36 3jwn s LEU 91 CO 0.00 -0.50 0.27 -0.83 0.23 0.00 0.00 176.35 175.52 3jwn s GLY 92 N -2.57 -0.12 -0.06 -3.19 0.00 -0.55 -4.53 107.32 96.29 3jwn s GLY 92 Ca 0.02 0.29 -0.25 0.00 0.00 0.00 0.00 44.72 44.78 3jwn s GLY 92 CO -0.07 0.11 0.76 -0.42 0.00 0.00 0.00 173.10 173.48 3jwn s ILE 93 N -1.16 5.00 -0.00 0.90 1.01 -0.54 -0.72 121.20 125.69 3jwn s ILE 93 Ca -0.12 1.57 -0.00 0.00 0.00 0.00 0.00 60.65 62.10 3jwn s ILE 93 Cb -0.05 -4.10 -0.04 0.00 0.01 0.00 0.00 42.46 38.28 3jwn s ILE 93 CO 0.03 0.21 0.07 -1.58 0.00 0.00 0.00 174.94 173.68 3jwn s GLN 94 N 0.97 3.02 -0.05 2.79 0.74 0.96 0.01 119.66 128.10 3jwn s GLN 94 Ca 0.40 -0.51 0.07 0.00 0.05 0.00 0.00 55.36 55.37 3jwn s GLN 94 Cb -0.18 -2.83 -0.01 0.00 1.10 0.00 0.00 33.01 31.08 3jwn s GLN 94 CO 0.19 0.64 -0.25 -0.51 -0.55 0.00 0.00 175.29 174.82 3jwn s LEU 95 N -1.72 2.09 0.09 3.68 1.43 -1.26 -1.94 118.68 121.05 3jwn s LEU 95 Ca 0.22 -0.49 0.04 0.00 -1.03 0.00 0.00 54.13 52.88 3jwn s LEU 95 Cb -0.12 -1.37 -0.03 0.00 0.03 0.00 0.00 46.19 44.70 3jwn s LEU 95 CO 0.13 0.27 -0.11 -0.76 0.23 0.00 0.00 176.35 176.11 3jwn s LEU 96 N -0.33 2.37 0.00 1.79 1.43 0.48 -1.23 118.68 123.19 3jwn s LEU 96 Ca 0.01 -0.75 -0.09 0.00 -1.03 0.00 0.00 54.13 52.27 3jwn s LEU 96 Cb -0.12 -0.37 0.16 0.00 0.03 0.00 0.00 46.19 45.89 3jwn s LEU 96 CO 0.02 -0.21 0.96 -0.46 0.23 0.00 0.00 176.35 176.90 3jwn n ASN 97 N 0.77 0.39 0.11 2.29 0.23 -0.65 -1.04 115.26 117.35 3jwn n ASN 97 Ca -0.18 -1.54 0.14 0.00 -0.53 0.00 0.00 54.58 52.48 3jwn n ASN 97 Cb 0.57 -0.71 0.65 0.00 -2.08 0.00 0.00 39.78 38.21 3jwn n ASN 97 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 3jwn h GLU 98 N 0.00 0.04 -0.66 -3.83 4.81 -1.89 0.16 114.58 113.21 3jwn h GLU 98 Ca -0.31 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.92 3jwn h GLU 98 Cb 0.94 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.31 3jwn h GLU 98 CO 0.25 0.02 0.00 1.04 -0.73 0.00 0.00 179.01 179.59 3jwn n GLN 99 N -4.46 3.03 -3.05 1.92 3.00 -1.26 -4.93 117.38 111.63 3jwn n GLN 99 Ca 0.04 -1.88 -0.23 0.00 -0.01 0.00 0.00 57.00 54.92 3jwn n GLN 99 Cb 0.36 -1.79 0.04 0.00 0.00 0.00 0.00 30.24 28.84 3jwn n GLN 99 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.06 178.10 3jwn n GLN 100 N 0.53 -5.10 -4.42 -1.09 6.02 0.55 -5.01 117.38 108.87 3jwn n GLN 100 Ca 0.17 0.91 -0.32 0.00 -0.01 0.00 0.00 57.00 57.76 3jwn n GLN 100 Cb 0.71 -5.79 -0.10 0.00 1.02 0.00 0.00 30.24 26.07 3jwn n GLN 100 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 177.06 175.25 3jwn s ASN 101 N -2.74 4.57 0.40 1.08 0.02 -1.26 -4.83 114.94 112.19 3jwn s ASN 101 Ca 0.32 -0.19 -0.26 0.00 -1.02 0.00 0.00 52.86 51.70 3jwn s ASN 101 Cb -0.14 -1.03 -0.10 0.00 0.02 0.00 0.00 41.25 40.00 3jwn s ASN 101 CO 0.40 0.26 1.32 1.67 0.02 0.00 0.00 177.10 180.76 3jwn n GLN 102 N 1.38 2.09 -3.96 -0.60 7.27 -1.26 -1.64 117.38 120.66 3jwn n GLN 102 Ca -0.15 0.74 -0.30 0.00 0.07 0.00 0.00 57.00 57.36 3jwn n GLN 102 Cb 0.52 -2.43 -0.14 0.00 2.41 0.00 0.00 30.24 30.60 3jwn n GLN 102 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 3jwn s ILE 103 N -1.17 2.38 0.27 1.69 1.01 -0.37 -4.81 121.20 120.20 3jwn s ILE 103 Ca 0.59 -2.90 -0.30 0.00 0.00 0.00 0.00 60.65 58.03 3jwn s ILE 103 Cb -0.51 -2.69 -0.13 0.00 0.01 0.00 0.00 42.46 39.13 3jwn s ILE 103 CO 0.59 -0.73 1.34 -2.65 0.00 0.00 0.00 174.94 173.49 3jwn n PRO 104 N 3.57 1.97 -2.05 2.79 -0.02 -1.26 -4.62 135.00 135.38 3jwn n PRO 104 Ca 0.05 0.70 -0.41 0.00 -2.02 0.00 0.00 63.50 61.81 3jwn n PRO 104 Cb 0.36 -2.31 -0.02 0.00 -0.02 0.00 0.00 33.50 31.51 3jwn n PRO 104 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 3jwn s LEU 105 N -0.14 4.39 -1.60 2.45 2.96 -1.18 -2.76 118.68 122.81 3jwn s LEU 105 Ca 0.64 2.63 0.00 0.00 -0.22 0.00 0.00 54.13 57.19 3jwn s LEU 105 Cb -0.64 -3.62 0.00 0.00 0.50 0.00 0.00 46.19 42.43 3jwn s LEU 105 CO 0.54 -0.67 0.00 0.59 -1.32 0.00 0.00 176.35 175.49 3jwn n ASN 106 N 2.28 -5.00 -4.74 3.68 3.02 -0.29 -4.77 115.26 109.44 3jwn n ASN 106 Ca 0.06 0.18 -0.41 0.00 -0.03 0.00 0.00 54.58 54.38 3jwn n ASN 106 Cb 0.41 -4.04 -0.04 0.00 -0.61 0.00 0.00 39.78 35.49 3jwn n ASN 106 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3jwn s ALA 107 N -2.74 3.37 0.83 5.41 0.00 -1.11 -5.04 121.76 122.47 3jwn s ALA 107 Ca 0.00 0.81 -0.12 0.00 0.00 0.00 0.00 51.96 52.65 3jwn s ALA 107 Cb 0.00 -3.35 0.09 0.00 0.00 0.00 0.00 23.12 19.86 3jwn s ALA 107 CO 0.00 -0.21 1.11 -1.25 0.00 0.00 0.00 175.76 175.41 3jwn s PRO 108 N -0.33 1.84 0.28 0.00 0.04 -1.26 -4.82 135.00 130.75 3jwn s PRO 108 Ca 0.49 0.57 0.01 0.00 0.04 0.00 0.00 61.00 62.12 3jwn s PRO 108 Cb -0.29 -1.90 0.62 0.00 0.04 0.00 0.00 34.50 32.97 3jwn s PRO 108 CO 0.35 -1.77 1.75 0.77 0.04 0.00 0.00 177.00 178.13 3jwn h SER 109 N -1.20 0.52 -0.83 6.66 0.02 -1.96 -0.88 113.55 115.88 3jwn h SER 109 Ca -0.48 0.11 0.04 0.00 -0.84 0.00 0.00 61.79 60.62 3jwn h SER 109 Cb 1.28 0.03 -0.05 0.00 0.14 0.00 0.00 62.40 63.80 3jwn h SER 109 CO 0.60 0.17 0.52 0.77 -1.14 0.00 0.00 176.83 177.75 3jwn h SER 110 N 0.59 0.86 -0.63 3.07 4.64 -2.03 -2.66 113.55 117.38 3jwn h SER 110 Ca 0.51 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.73 3jwn h SER 110 Cb 0.81 -0.18 -0.02 0.00 -0.31 0.00 0.00 62.40 62.69 3jwn h SER 110 CO -0.41 0.58 0.02 0.00 -0.87 0.00 0.00 176.83 176.16 3jwn h ALA 111 N 1.36 0.85 -2.34 5.18 0.00 -1.52 -3.44 119.26 119.34 3jwn h ALA 111 Ca 0.34 -0.31 -0.51 0.00 0.00 0.00 0.00 54.91 54.43 3jwn h ALA 111 Cb 0.05 -0.23 0.09 0.00 0.00 0.00 0.00 17.79 17.69 3jwn h ALA 111 CO -0.13 0.67 0.38 -0.51 0.00 0.00 0.00 179.25 179.66 3jwn s LEU 112 N -9.37 3.18 0.32 0.00 1.43 -1.00 -5.04 118.68 108.20 3jwn s LEU 112 Ca -0.12 1.61 0.08 0.00 -1.03 0.00 0.00 54.13 54.67 3jwn s LEU 112 Cb 0.14 -4.50 -0.06 0.00 0.03 0.00 0.00 46.19 41.80 3jwn s LEU 112 CO 0.86 -1.35 -0.06 -0.94 0.23 0.00 0.00 176.35 175.09 3jwn s SER 113 N -3.75 3.26 0.50 2.29 1.04 -1.26 -4.94 113.70 110.84 3jwn s SER 113 Ca 0.58 -1.23 -0.18 0.00 0.48 0.00 0.00 55.95 55.61 3jwn s SER 113 Cb -0.14 -0.26 -0.08 0.00 0.10 0.00 0.00 66.02 65.64 3jwn s SER 113 CO 0.53 -0.32 0.99 0.26 0.98 0.00 0.00 173.24 175.68 3jwn s TRP 114 N -2.83 3.35 -0.14 5.02 0.52 -1.26 -4.52 118.94 119.08 3jwn s TRP 114 Ca 0.32 1.51 0.00 0.00 0.02 0.00 0.00 56.10 57.95 3jwn s TRP 114 Cb 0.04 -2.84 0.02 0.00 -1.15 0.00 0.00 33.47 29.54 3jwn s TRP 114 CO 0.15 -0.40 -0.13 0.99 0.02 0.00 0.00 176.95 177.57 3jwn s THR 115 N -2.48 1.46 0.77 2.01 2.01 -0.07 -4.93 115.64 114.42 3jwn s THR 115 Ca 0.60 -0.57 -0.15 0.00 0.31 0.00 0.00 61.69 61.89 3jwn s THR 115 Cb -0.11 -1.38 0.03 0.00 0.01 0.00 0.00 72.50 71.05 3jwn s THR 115 CO 0.27 0.44 0.95 1.07 -0.69 0.00 0.00 174.62 176.66 3jwn n THR 116 N 4.72 2.18 -3.81 -0.82 5.66 -1.26 -1.72 114.28 119.22 3jwn n THR 116 Ca -0.16 -0.30 -0.12 0.00 -3.05 0.00 0.00 64.05 60.41 3jwn n THR 116 Cb 0.50 -1.05 -0.11 0.00 -1.55 0.00 0.00 70.33 68.12 3jwn n THR 116 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 175.07 171.26 3jwn s LEU 117 N -3.51 1.23 -0.17 1.09 1.43 -0.18 -4.83 118.68 113.74 3jwn s LEU 117 Ca 0.71 0.19 -0.27 0.00 -1.03 0.00 0.00 54.13 53.74 3jwn s LEU 117 Cb -0.31 0.82 -0.01 0.00 0.03 0.00 0.00 46.19 46.71 3jwn s LEU 117 CO 0.53 -0.22 0.90 -0.89 0.23 0.00 0.00 176.35 176.89 3jwn s THR 118 N -0.57 4.83 0.32 5.49 2.01 -1.26 -4.64 115.64 121.82 3jwn s THR 118 Ca -0.07 1.77 -0.28 0.00 0.31 0.00 0.00 61.69 63.43 3jwn s THR 118 Cb -0.04 -4.20 -0.09 0.00 0.01 0.00 0.00 72.50 68.18 3jwn s THR 118 CO 0.01 -0.02 1.10 -2.84 -0.69 0.00 0.00 174.62 172.19 3jwn s PRO 119 N 2.34 4.46 0.00 4.92 0.02 -1.26 -3.50 135.00 141.98 3jwn s PRO 119 Ca 0.41 1.76 0.00 0.00 0.02 0.00 0.00 61.00 63.18 3jwn s PRO 119 Cb -0.17 -2.99 0.00 0.00 0.02 0.00 0.00 34.50 31.37 3jwn s PRO 119 CO 0.12 0.06 0.00 0.41 -0.33 0.00 0.00 177.00 177.26 3jwn n GLY 120 N 0.93 0.44 3.25 0.52 0.00 -0.91 -4.91 105.19 104.52 3jwn n GLY 120 Ca 0.01 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.85 3jwn n GLY 120 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3jwn s LYS 121 N -0.57 1.05 0.56 1.61 -0.14 -1.23 -4.84 119.74 116.18 3jwn s LYS 121 Ca 0.00 -1.30 -0.20 0.00 -1.36 0.00 0.00 55.97 53.11 3jwn s LYS 121 Cb 0.00 -0.87 -0.04 0.00 -1.68 0.00 0.00 37.83 35.23 3jwn s LYS 121 CO 0.00 0.16 1.26 -2.14 -0.76 0.00 0.00 175.35 173.87 3jwn s PRO 122 N -2.90 3.09 -0.00 -1.68 0.02 -1.26 -4.43 135.00 127.83 3jwn s PRO 122 Ca 0.11 1.99 0.04 0.00 0.02 0.00 0.00 61.00 63.17 3jwn s PRO 122 Cb -0.03 -2.10 -0.01 0.00 0.02 0.00 0.00 34.50 32.37 3jwn s PRO 122 CO 0.03 -1.15 -0.14 -0.80 -0.33 0.00 0.00 177.00 174.60 3jwn s ASN 123 N -1.31 1.65 -0.21 2.53 0.01 -0.51 -4.90 114.94 112.20 3jwn s ASN 123 Ca 0.74 -0.29 -0.02 0.00 -0.71 0.00 0.00 52.86 52.58 3jwn s ASN 123 Cb -0.35 -0.17 0.01 0.00 0.41 0.00 0.00 41.25 41.15 3jwn s ASN 123 CO 0.39 0.15 -0.10 -0.89 -1.51 0.00 0.00 177.10 175.14 3jwn s THR 124 N -0.43 2.86 -0.46 1.60 2.01 -1.26 -0.10 115.64 119.86 3jwn s THR 124 Ca 0.05 -0.73 -0.16 0.00 0.31 0.00 0.00 61.69 61.16 3jwn s THR 124 Cb -0.06 -2.30 0.06 0.00 0.01 0.00 0.00 72.50 70.21 3jwn s THR 124 CO -0.00 0.42 0.39 -0.76 -0.69 0.00 0.00 174.62 173.98 3jwn s LEU 125 N 1.39 5.41 0.13 4.42 1.43 0.53 -4.97 118.68 127.02 3jwn s LEU 125 Ca 0.05 -1.15 -0.17 0.00 -1.03 0.00 0.00 54.13 51.83 3jwn s LEU 125 Cb -0.14 -2.21 -0.07 0.00 0.03 0.00 0.00 46.19 43.80 3jwn s LEU 125 CO -0.07 -0.61 0.58 0.20 0.23 0.00 0.00 176.35 176.68 3jwn s ASN 126 N 2.34 6.94 0.32 2.29 0.02 -1.26 -0.66 114.94 124.92 3jwn s ASN 126 Ca 0.06 1.19 0.02 0.00 -1.02 0.00 0.00 52.86 53.10 3jwn s ASN 126 Cb -0.22 -2.33 -0.02 0.00 0.02 0.00 0.00 41.25 38.70 3jwn s ASN 126 CO 0.08 0.15 0.35 -0.36 0.02 0.00 0.00 177.10 177.35 3jwn s PHE 127 N -1.35 1.37 0.03 2.20 0.08 -0.06 -3.18 117.98 117.06 3jwn s PHE 127 Ca 0.35 -1.45 -0.00 0.00 0.12 0.00 0.00 56.93 55.95 3jwn s PHE 127 Cb -0.17 -0.41 -0.03 0.00 -0.57 0.00 0.00 43.02 41.84 3jwn s PHE 127 CO 0.19 -0.96 -0.03 0.71 -0.10 0.00 0.00 175.22 175.03 3jwn s TYR 128 N -3.38 0.36 0.07 0.36 2.02 -0.21 -2.56 117.35 114.02 3jwn s TYR 128 Ca 0.36 -0.70 0.02 0.00 -0.37 0.00 0.00 57.07 56.37 3jwn s TYR 128 Cb 0.02 -0.26 -0.03 0.00 -0.40 0.00 0.00 41.96 41.28 3jwn s TYR 128 CO 0.22 -0.25 -0.07 0.00 -1.57 0.00 0.00 175.55 173.89 3jwn s ALA 129 N -2.26 0.75 0.04 3.71 0.00 -0.38 -0.39 121.76 123.23 3jwn s ALA 129 Ca -0.08 -1.03 -0.28 0.00 0.00 0.00 0.00 51.96 50.57 3jwn s ALA 129 Cb -0.04 0.10 0.09 0.00 0.00 0.00 0.00 23.12 23.27 3jwn s ALA 129 CO -0.04 -0.12 1.01 -0.98 0.00 0.00 0.00 175.76 175.63 3jwn s ARG 130 N -2.61 0.87 0.24 0.00 1.70 -0.82 -0.78 118.95 117.56 3jwn s ARG 130 Ca -0.00 -0.43 -0.06 0.00 -0.47 0.00 0.00 55.73 54.77 3jwn s ARG 130 Cb -0.03 0.33 -0.06 0.00 -0.57 0.00 0.00 34.95 34.62 3jwn s ARG 130 CO -0.02 -0.39 0.52 -0.51 -1.08 0.00 0.00 175.30 173.81 3jwn s LEU 131 N -2.73 4.13 -0.01 -1.89 1.43 -1.26 -0.03 118.68 118.33 3jwn s LEU 131 Ca 0.10 0.74 0.00 0.00 -1.03 0.00 0.00 54.13 53.94 3jwn s LEU 131 Cb -0.00 -3.52 0.01 0.00 0.03 0.00 0.00 46.19 42.70 3jwn s LEU 131 CO -0.03 -0.11 0.00 -0.32 0.23 0.00 0.00 176.35 176.12 3jwn s MET 132 N -3.19 0.02 -0.26 1.70 1.75 0.10 -2.49 119.30 116.93 3jwn s MET 132 Ca 0.44 0.04 -0.29 0.00 -1.25 0.00 0.00 55.69 54.63 3jwn s MET 132 Cb -0.11 -0.09 0.01 0.00 2.84 0.00 0.00 34.83 37.48 3jwn s MET 132 CO 0.27 -0.04 1.04 0.00 -0.65 0.00 0.00 175.02 175.64 3jwn s ALA 133 N 0.27 3.62 -0.08 4.11 0.00 -0.70 -1.49 121.76 127.50 3jwn s ALA 133 Ca -0.02 0.09 0.11 0.00 0.00 0.00 0.00 51.96 52.14 3jwn s ALA 133 Cb -0.04 -3.58 -0.24 0.00 0.00 0.00 0.00 23.12 19.27 3jwn s ALA 133 CO -0.01 -1.19 0.52 0.25 0.00 0.00 0.00 175.76 175.33 3jwn n THR 134 N 5.50 1.59 -4.25 0.00 -2.24 -0.64 -1.27 114.28 112.97 3jwn n THR 134 Ca 0.12 -0.79 -0.14 0.00 -2.27 0.00 0.00 64.05 60.97 3jwn n THR 134 Cb 0.46 -1.03 -0.10 0.00 -2.10 0.00 0.00 70.33 67.56 3jwn n THR 134 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 3jwn s GLN 135 N -2.58 1.08 -0.01 -0.78 -0.21 -1.12 -4.86 119.66 111.19 3jwn s GLN 135 Ca -0.08 -1.48 0.00 0.00 0.02 0.00 0.00 55.36 53.83 3jwn s GLN 135 Cb 0.08 -0.56 0.01 0.00 1.00 0.00 0.00 33.01 33.53 3jwn s GLN 135 CO 0.81 0.03 -0.00 0.14 -2.12 0.00 0.00 175.29 174.15 3jwn s VAL 136 N -3.39 0.08 0.39 1.09 -7.23 -1.26 -4.02 120.40 106.06 3jwn s VAL 136 Ca 0.18 0.02 -0.23 0.00 -1.81 0.00 0.00 61.98 60.14 3jwn s VAL 136 Cb 0.03 -0.11 -0.10 0.00 0.56 0.00 0.00 36.38 36.76 3jwn s VAL 136 CO 0.01 0.06 0.99 -2.16 -0.31 0.00 0.00 175.10 173.69 3jwn s PRO 137 N 0.35 4.27 0.06 4.82 0.04 -1.26 -5.08 135.00 138.20 3jwn s PRO 137 Ca -0.03 1.35 -0.31 0.00 0.04 0.00 0.00 61.00 62.05 3jwn s PRO 137 Cb -0.05 -2.48 -0.06 0.00 0.04 0.00 0.00 34.50 31.95 3jwn s PRO 137 CO -0.01 -0.02 1.24 0.08 0.04 0.00 0.00 177.00 178.33 3jwn s VAL 138 N -1.81 3.93 0.09 -0.36 1.01 -1.26 -4.90 120.40 117.10 3jwn s VAL 138 Ca 0.58 1.37 -0.22 0.00 0.00 0.00 0.00 61.98 63.71 3jwn s VAL 138 Cb -0.17 -3.88 -0.07 0.00 0.00 0.00 0.00 36.38 32.26 3jwn s VAL 138 CO 0.22 0.09 0.66 0.42 0.00 0.00 0.00 175.10 176.50 3jwn s THR 139 N 1.22 4.63 0.41 3.92 -4.23 -1.16 -5.00 115.64 115.43 3jwn s THR 139 Ca 0.60 1.43 -0.10 0.00 -1.18 0.00 0.00 61.69 62.44 3jwn s THR 139 Cb -0.30 -4.01 -0.06 0.00 1.34 0.00 0.00 72.50 69.47 3jwn s THR 139 CO 0.29 0.51 0.76 0.00 -0.54 0.00 0.00 174.62 175.63 3jwn s ALA 140 N -0.90 3.37 0.00 3.99 0.00 -1.26 -2.58 121.76 124.37 3jwn s ALA 140 Ca 0.32 -0.25 0.00 0.00 0.00 0.00 0.00 51.96 52.04 3jwn s ALA 140 Cb -0.21 -2.67 0.00 0.00 0.00 0.00 0.00 23.12 20.24 3jwn s ALA 140 CO 0.22 -0.03 0.00 0.41 0.00 0.00 0.00 175.76 176.36 3jwn n GLY 141 N -1.36 -0.60 3.77 0.00 0.00 -1.26 -4.37 105.19 101.37 3jwn n GLY 141 Ca 0.02 -1.08 -0.38 0.00 0.00 0.00 0.00 46.02 44.58 3jwn n GLY 141 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3jwn s HIS 142 N -3.00 3.29 -0.26 1.61 3.76 -0.23 -4.32 115.29 116.14 3jwn s HIS 142 Ca 0.00 1.63 -0.07 0.00 -0.15 0.00 0.00 55.06 56.47 3jwn s HIS 142 Cb 0.00 -3.27 -0.01 0.00 1.11 0.00 0.00 32.58 30.41 3jwn s HIS 142 CO 0.00 -0.85 0.06 0.42 -0.85 0.00 0.00 174.74 173.52 3jwn s ILE 143 N -1.42 4.07 -0.08 0.60 1.01 -1.26 -1.45 121.20 122.67 3jwn s ILE 143 Ca 0.53 -0.40 -0.03 0.00 0.00 0.00 0.00 60.65 60.75 3jwn s ILE 143 Cb -0.28 -2.97 0.04 0.00 0.01 0.00 0.00 42.46 39.26 3jwn s ILE 143 CO 0.36 0.25 0.15 0.20 0.00 0.00 0.00 174.94 175.90 3jwn s ASN 144 N 1.56 0.59 -0.24 3.58 -0.87 -1.26 -5.05 114.94 113.25 3jwn s ASN 144 Ca 0.05 0.31 -0.26 0.00 -1.57 0.00 0.00 52.86 51.39 3jwn s ASN 144 Cb -0.16 0.23 0.07 0.00 -0.02 0.00 0.00 41.25 41.38 3jwn s ASN 144 CO 0.02 -0.22 0.73 0.00 -2.57 0.00 0.00 177.10 175.06 3jwn s ALA 145 N 2.05 -1.79 0.21 0.60 0.00 -1.26 -0.45 121.76 121.12 3jwn s ALA 145 Ca 0.01 1.92 0.11 0.00 0.00 0.00 0.00 51.96 54.00 3jwn s ALA 145 Cb -0.12 -1.03 -0.04 0.00 0.00 0.00 0.00 23.12 21.93 3jwn s ALA 145 CO -0.06 -0.34 -0.19 0.95 0.00 0.00 0.00 175.76 176.13 3jwn s THR 146 N 0.15 2.63 -0.24 0.00 -4.23 -1.26 -5.08 115.64 107.61 3jwn s THR 146 Ca -0.01 -2.00 -0.11 0.00 -1.18 0.00 0.00 61.69 58.39 3jwn s THR 146 Cb -0.04 -2.30 0.09 0.00 1.34 0.00 0.00 72.50 71.59 3jwn s THR 146 CO 0.02 -0.17 0.55 0.00 -0.54 0.00 0.00 174.62 174.47 3jwn s ALA 147 N -1.85 -1.55 0.24 3.99 0.00 -1.26 -4.70 121.76 116.63 3jwn s ALA 147 Ca 0.24 1.97 -0.30 0.00 0.00 0.00 0.00 51.96 53.87 3jwn s ALA 147 Cb -0.08 -1.38 -0.09 0.00 0.00 0.00 0.00 23.12 21.58 3jwn s ALA 147 CO 0.12 -0.59 1.00 0.99 0.00 0.00 0.00 175.76 177.29 3jwn s THR 148 N 2.16 3.90 0.16 0.00 2.01 -0.46 -4.86 115.64 118.55 3jwn s THR 148 Ca -0.07 1.87 0.05 0.00 0.31 0.00 0.00 61.69 63.86 3jwn s THR 148 Cb -0.09 -4.19 -0.04 0.00 0.01 0.00 0.00 72.50 68.19 3jwn s THR 148 CO -0.16 0.43 0.12 0.72 -0.69 0.00 0.00 174.62 175.04 3jwn s PHE 149 N -1.02 3.12 -0.01 4.92 -0.71 -1.26 -0.16 117.98 122.87 3jwn s PHE 149 Ca 0.43 -0.03 0.01 0.00 -1.04 0.00 0.00 56.93 56.30 3jwn s PHE 149 Cb -0.28 -1.50 0.00 0.00 -1.21 0.00 0.00 43.02 40.03 3jwn s PHE 149 CO 0.35 0.52 -0.02 0.95 -1.34 0.00 0.00 175.22 175.68 3jwn s THR 150 N -1.74 0.18 -0.09 -4.49 -4.23 0.27 -4.97 115.64 100.56 3jwn s THR 150 Ca 0.31 -0.06 0.04 0.00 -1.18 0.00 0.00 61.69 60.80 3jwn s THR 150 Cb -0.10 -0.18 -0.01 0.00 1.34 0.00 0.00 72.50 73.55 3jwn s THR 150 CO 0.23 0.07 -0.21 -0.76 -0.54 0.00 0.00 174.62 173.41 3jwn s LEU 151 N 0.17 2.26 -0.15 4.79 1.02 -1.26 -1.41 118.68 124.10 3jwn s LEU 151 Ca -0.01 -0.47 0.00 0.00 0.02 0.00 0.00 54.13 53.67 3jwn s LEU 151 Cb -0.04 -1.45 0.02 0.00 0.02 0.00 0.00 46.19 44.75 3jwn s LEU 151 CO -0.00 0.20 -0.14 -0.70 0.02 0.00 0.00 176.35 175.73 3jwn s GLU 152 N 0.10 2.31 0.31 1.70 2.12 -0.97 -4.96 118.70 119.30 3jwn s GLU 152 Ca -0.10 -0.57 -0.01 0.00 0.36 0.00 0.00 54.97 54.64 3jwn s GLU 152 Cb -0.16 -2.13 -0.04 0.00 0.26 0.00 0.00 34.13 32.06 3jwn s GLU 152 CO 0.06 -0.24 0.53 0.71 -0.54 0.00 0.00 175.26 175.77 3jwn s TYR 153 N 1.48 3.49 -2.81 5.30 1.51 -1.26 0.25 117.35 125.32 3jwn s TYR 153 Ca 0.05 0.44 0.26 0.00 -1.01 0.00 0.00 57.07 56.80 3jwn s TYR 153 Cb -0.13 -1.95 0.52 0.00 -0.11 0.00 0.00 41.96 40.29 3jwn s TYR 153 CO -0.11 0.18 1.45 0.94 -1.11 0.00 0.00 175.55 176.90