#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jw3 n LYS 2 N 0.00 -4.62 -0.94 0.03 5.02 -1.26 -1.34 118.16 115.06 1jw3 n LYS 2 Ca 0.00 0.88 0.00 0.00 -2.02 0.00 0.00 58.31 57.17 1jw3 n LYS 2 Cb 0.00 -5.66 0.00 0.00 -0.02 0.00 0.00 35.03 29.35 1jw3 n LYS 2 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1jw3 n GLY 3 N -1.48 0.61 3.87 0.72 0.00 -1.26 -4.47 105.19 103.18 1jw3 n GLY 3 Ca -0.11 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.53 1jw3 n GLY 3 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1jw3 s PHE 4 N -2.35 3.62 0.03 1.61 -0.71 -0.45 -2.49 117.98 117.24 1jw3 s PHE 4 Ca 0.00 0.60 -0.10 0.00 -1.04 0.00 0.00 56.93 56.38 1jw3 s PHE 4 Cb 0.00 -1.99 0.01 0.00 -1.21 0.00 0.00 43.02 39.82 1jw3 s PHE 4 CO 0.00 0.72 0.21 -1.83 -1.34 0.00 0.00 175.22 172.98 1jw3 s GLU 5 N -1.02 0.68 0.07 1.99 -1.05 0.24 -4.81 118.70 114.79 1jw3 s GLU 5 Ca 0.16 -0.54 0.07 0.00 -0.15 0.00 0.00 54.97 54.51 1jw3 s GLU 5 Cb -0.13 0.29 -0.04 0.00 -0.44 0.00 0.00 34.13 33.81 1jw3 s GLU 5 CO 0.05 -0.20 -0.14 -0.59 0.95 0.00 0.00 175.26 175.33 1jw3 s PHE 6 N -2.29 2.64 0.40 4.83 -0.12 -1.26 0.15 117.98 122.33 1jw3 s PHE 6 Ca -0.07 -0.20 0.08 0.00 -0.05 0.00 0.00 56.93 56.68 1jw3 s PHE 6 Cb -0.02 -1.45 -0.03 0.00 -0.63 0.00 0.00 43.02 40.89 1jw3 s PHE 6 CO -0.02 0.34 0.30 -0.59 -0.05 0.00 0.00 175.22 175.20 1jw3 s PHE 7 N -1.06 2.70 -0.78 3.49 -0.12 -1.25 -5.00 117.98 115.96 1jw3 s PHE 7 Ca 0.17 -0.49 -0.25 0.00 -0.05 0.00 0.00 56.93 56.30 1jw3 s PHE 7 Cb -0.11 -2.05 -0.07 0.00 -0.63 0.00 0.00 43.02 40.16 1jw3 s PHE 7 CO 0.09 0.02 2.11 0.16 -0.05 0.00 0.00 175.22 177.55 1jw3 s ASP 8 N -4.04 4.73 0.12 1.98 1.47 -1.26 -4.85 116.67 114.83 1jw3 s ASP 8 Ca 0.45 -0.12 0.05 0.00 1.18 0.00 0.00 52.55 54.11 1jw3 s ASP 8 Cb -0.01 -2.55 -0.04 0.00 -0.34 0.00 0.00 42.92 39.98 1jw3 s ASP 8 CO 0.26 -3.02 0.06 0.54 0.68 0.00 0.00 175.17 173.69 1jw3 s VAL 9 N 11.48 4.26 -0.30 2.11 0.11 -1.26 -5.11 120.40 131.69 1jw3 s VAL 9 Ca 0.79 -1.03 -0.03 0.00 -2.93 0.00 0.00 61.98 58.79 1jw3 s VAL 9 Cb -0.10 -3.10 0.10 0.00 -1.53 0.00 0.00 36.38 31.75 1jw3 s VAL 9 CO 0.08 0.01 0.13 -0.89 -3.33 0.00 0.00 175.10 171.10 1jw3 s THR 10 N -1.54 0.25 0.00 5.04 2.01 -1.26 -4.82 115.64 115.32 1jw3 s THR 10 Ca 0.29 -1.07 0.00 0.00 0.31 0.00 0.00 61.69 61.22 1jw3 s THR 10 Cb -0.11 -1.21 0.00 0.00 0.01 0.00 0.00 72.50 71.19 1jw3 s THR 10 CO 0.21 -0.74 0.00 0.00 -0.69 0.00 0.00 174.62 173.40 1jw3 n ALA 11 N 4.99 0.00 -2.54 7.40 0.00 -1.26 -5.03 120.51 124.06 1jw3 n ALA 11 Ca -0.03 0.00 -0.25 0.00 0.00 0.00 0.00 53.44 53.16 1jw3 n ALA 11 Cb 0.41 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.76 1jw3 n ALA 11 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.50 177.66 1jw3 s ASP 12 N 0.00 3.10 -0.12 0.00 -4.77 -1.25 0.43 116.67 114.05 1jw3 s ASP 12 Ca 0.00 -1.43 -0.05 0.00 -3.30 0.00 0.00 52.55 47.77 1jw3 s ASP 12 Cb 0.00 -0.08 0.06 0.00 -1.09 0.00 0.00 42.92 41.81 1jw3 s ASP 12 CO 0.00 -0.61 0.25 0.00 0.70 0.00 0.00 175.17 175.52 1jw3 s ALA 13 N -3.05 -0.53 -0.09 2.11 0.00 0.93 -4.63 121.76 116.50 1jw3 s ALA 13 Ca 0.32 0.91 0.03 0.00 0.00 0.00 0.00 51.96 53.23 1jw3 s ALA 13 Cb 0.08 -0.97 0.00 0.00 0.00 0.00 0.00 23.12 22.23 1jw3 s ALA 13 CO 0.15 -0.60 -0.20 0.20 0.00 0.00 0.00 175.76 175.31 1jw3 s GLY 14 N 2.32 1.16 0.13 0.00 0.00 -1.25 0.10 107.32 109.78 1jw3 s GLY 14 Ca 0.00 -0.80 0.05 0.00 0.00 0.00 0.00 44.72 43.98 1jw3 s GLY 14 CO -0.08 -0.18 0.05 -1.36 0.00 0.00 0.00 173.10 171.52 1jw3 s PHE 15 N 0.45 3.03 -0.18 1.90 0.40 -1.15 -3.77 117.98 118.66 1jw3 s PHE 15 Ca -0.17 -0.03 -0.03 0.00 -0.60 0.00 0.00 56.93 56.09 1jw3 s PHE 15 Cb -0.17 -1.51 -0.02 0.00 0.51 0.00 0.00 43.02 41.83 1jw3 s PHE 15 CO 0.07 0.50 -0.06 -0.46 0.70 0.00 0.00 175.22 175.98 1jw3 s TRP 16 N -1.52 2.95 0.17 0.36 -0.00 0.39 -3.19 118.94 118.09 1jw3 s TRP 16 Ca 0.28 -0.67 0.07 0.00 -0.00 0.00 0.00 56.10 55.78 1jw3 s TRP 16 Cb -0.11 -2.01 -0.04 0.00 -0.00 0.00 0.00 33.47 31.31 1jw3 s TRP 16 CO 0.20 -0.33 -0.15 0.00 -0.00 0.00 0.00 176.95 176.68 1jw3 s ALA 17 N 0.93 1.81 0.26 5.86 0.00 -0.52 0.79 121.76 130.88 1jw3 s ALA 17 Ca -0.01 -1.50 0.10 0.00 0.00 0.00 0.00 51.96 50.55 1jw3 s ALA 17 Cb -0.15 -0.09 -0.04 0.00 0.00 0.00 0.00 23.12 22.84 1jw3 s ALA 17 CO 0.01 0.10 -0.02 0.71 0.00 0.00 0.00 175.76 176.56 1jw3 s TYR 18 N -2.56 2.68 0.10 0.00 2.02 -1.04 -0.13 117.35 118.42 1jw3 s TYR 18 Ca 0.17 -0.22 0.01 0.00 -0.37 0.00 0.00 57.07 56.65 1jw3 s TYR 18 Cb -0.03 -1.20 0.01 0.00 -0.40 0.00 0.00 41.96 40.35 1jw3 s TYR 18 CO 0.05 0.62 0.08 0.41 -1.57 0.00 0.00 175.55 175.14 1jw3 n GLY 19 N -0.79 2.91 0.00 0.71 0.00 0.46 -4.23 105.19 104.25 1jw3 n GLY 19 Ca -0.07 -2.19 0.00 0.00 0.00 0.00 0.00 46.02 43.76 1jw3 n GLY 19 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 1jw3 n HIS 20 N -0.79 0.00 0.00 1.61 -0.00 -1.26 -4.51 115.22 110.28 1jw3 n HIS 20 Ca -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 1jw3 n HIS 20 Cb 0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.11 1jw3 n HIS 20 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 176.34 176.09 1jw3 n ASP 21 N -0.00 0.00 0.00 0.26 8.00 -1.26 -4.91 116.55 118.64 1jw3 n ASP 21 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 1jw3 n ASP 21 Cb 0.29 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.39 1jw3 n ASP 21 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1jw3 n LEU 22 N 0.00 0.00 -0.17 0.64 7.99 -1.26 -4.39 117.00 119.81 1jw3 n LEU 22 Ca 0.00 0.00 0.24 0.00 -0.01 0.00 0.00 56.01 56.24 1jw3 n LEU 22 Cb 0.00 0.00 0.65 0.00 -0.11 0.00 0.00 43.42 43.96 1jw3 n LEU 22 CO 0.00 0.00 1.24 -0.08 -1.51 0.00 0.00 177.39 177.04 1jw3 h GLU 23 N 0.00 0.14 -0.04 3.23 4.81 -1.92 -1.71 114.58 119.08 1jw3 h GLU 23 Ca 0.00 -0.01 -0.05 0.00 -0.13 0.00 0.00 59.36 59.17 1jw3 h GLU 23 Cb 0.00 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.35 1jw3 h GLU 23 CO 0.00 0.09 -0.19 1.49 -0.73 0.00 0.00 179.01 179.67 1jw3 h GLU 24 N 0.14 0.19 0.04 1.92 4.57 -1.91 -3.22 114.58 116.32 1jw3 h GLU 24 Ca 0.41 -0.16 0.00 0.00 -1.18 0.00 0.00 59.36 58.43 1jw3 h GLU 24 Cb 1.41 0.03 -0.00 0.00 -0.16 0.00 0.00 28.75 30.02 1jw3 h GLU 24 CO -0.06 0.82 -0.04 -0.39 -1.18 0.00 0.00 179.01 178.15 1jw3 h VAL 25 N -0.38 0.90 -1.01 0.32 -1.51 -1.50 -1.66 116.25 111.41 1jw3 h VAL 25 Ca -0.01 0.00 0.23 0.00 -1.23 0.00 0.00 66.70 65.69 1jw3 h VAL 25 Cb 0.86 0.90 -0.10 0.00 -2.13 0.00 0.00 31.29 30.82 1jw3 h VAL 25 CO 0.04 0.00 0.62 -0.26 -1.23 0.00 0.00 177.57 176.74 1jw3 h PHE 26 N -0.09 0.88 -0.53 5.19 0.04 -1.58 0.57 116.94 121.41 1jw3 h PHE 26 Ca 0.00 0.03 -0.08 0.00 2.80 0.00 0.00 57.97 60.73 1jw3 h PHE 26 Cb 0.09 -0.26 -0.02 0.00 2.20 0.00 0.00 35.95 37.97 1jw3 h PHE 26 CO -0.09 0.12 0.04 1.49 -0.60 0.00 0.00 178.31 179.26 1jw3 h GLU 27 N 0.56 0.92 0.00 1.51 4.22 -1.41 -2.59 114.58 117.80 1jw3 h GLU 27 Ca 0.59 -0.27 -0.08 0.00 0.08 0.00 0.00 59.36 59.68 1jw3 h GLU 27 Cb 1.21 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 30.36 1jw3 h GLU 27 CO -0.36 0.92 -0.39 -0.97 -2.18 0.00 0.00 179.01 176.02 1jw3 h ASN 28 N 0.80 0.00 -0.39 1.04 -0.00 0.76 -3.15 115.58 114.64 1jw3 h ASN 28 Ca 0.16 0.00 0.07 0.00 -0.00 0.00 0.00 56.30 56.53 1jw3 h ASN 28 Cb 0.48 0.00 -0.07 0.00 -0.00 0.00 0.00 38.32 38.73 1jw3 h ASN 28 CO 0.02 0.39 -0.04 0.00 -0.00 0.00 0.00 177.43 177.80 1jw3 h ALA 29 N 1.61 0.31 0.00 1.57 0.00 0.29 0.57 119.26 123.61 1jw3 h ALA 29 Ca -0.00 0.13 -0.08 0.00 0.00 0.00 0.00 54.91 54.96 1jw3 h ALA 29 Cb 0.82 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 1jw3 h ALA 29 CO 0.05 -0.42 -0.36 0.00 0.00 0.00 0.00 179.25 178.51 1jw3 h ALA 30 N 1.36 1.13 -0.42 0.00 0.00 -1.58 -3.04 119.26 116.72 1jw3 h ALA 30 Ca 0.19 -0.33 -0.05 0.00 0.00 0.00 0.00 54.91 54.72 1jw3 h ALA 30 Cb 0.28 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 1jw3 h ALA 30 CO -0.36 0.45 0.08 1.25 0.00 0.00 0.00 179.25 180.68 1jw3 h LEU 31 N 0.00 0.65 -0.72 0.00 5.85 -0.92 0.15 115.31 120.32 1jw3 h LEU 31 Ca -0.00 -0.25 0.01 0.00 0.84 0.00 0.00 57.88 58.47 1jw3 h LEU 31 Cb 0.78 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 41.60 1jw3 h LEU 31 CO 0.05 0.73 0.48 0.00 -0.34 0.00 0.00 178.44 179.36 1jw3 h ALA 32 N 0.94 0.91 -0.04 1.25 0.00 -1.01 1.03 119.26 122.34 1jw3 h ALA 32 Ca 0.13 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 1jw3 h ALA 32 Cb 0.35 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1jw3 h ALA 32 CO 0.01 0.34 -0.08 1.98 0.00 0.00 0.00 179.25 181.49 1jw3 h MET 33 N 0.98 0.12 -0.20 0.00 1.85 -1.50 -3.20 114.93 112.97 1jw3 h MET 33 Ca 0.26 -0.08 -0.08 0.00 -0.61 0.00 0.00 59.70 59.19 1jw3 h MET 33 Cb -0.11 0.01 -0.01 0.00 0.43 0.00 0.00 31.60 31.92 1jw3 h MET 33 CO -0.06 0.67 -0.23 0.74 -0.40 0.00 0.00 176.91 177.63 1jw3 h PHE 34 N -0.42 0.40 -0.35 1.39 -1.00 -0.57 -2.41 116.94 113.99 1jw3 h PHE 34 Ca 0.00 -0.08 0.09 0.00 2.81 0.00 0.00 57.97 60.79 1jw3 h PHE 34 Cb 0.67 -0.10 -0.02 0.00 3.61 0.00 0.00 35.95 40.11 1jw3 h PHE 34 CO 0.12 0.58 0.25 0.93 -1.61 0.00 0.00 178.31 178.58 1jw3 h GLU 35 N 0.33 0.07 0.07 1.51 4.39 0.11 1.15 114.58 122.21 1jw3 h GLU 35 Ca 0.05 -0.00 -0.29 0.00 0.34 0.00 0.00 59.36 59.46 1jw3 h GLU 35 Cb 0.60 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 29.21 1jw3 h GLU 35 CO 0.04 0.04 -1.49 0.28 -1.16 0.00 0.00 179.01 176.72 1jw3 h VAL 36 N 0.07 1.16 0.00 3.13 2.07 -1.44 -3.34 116.25 117.90 1jw3 h VAL 36 Ca 0.16 -2.87 -0.20 0.00 0.82 0.00 0.00 66.70 64.62 1jw3 h VAL 36 Cb 0.57 2.69 -0.03 0.00 -1.52 0.00 0.00 31.29 33.00 1jw3 h VAL 36 CO -0.01 0.78 -0.93 0.24 0.02 0.00 0.00 177.57 177.66 1jw3 h MET 37 N 0.04 0.00 0.00 1.57 2.86 -0.80 -2.46 114.93 116.14 1jw3 h MET 37 Ca -0.22 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.42 1jw3 h MET 37 Cb 1.97 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.63 1jw3 h MET 37 CO 0.13 0.93 0.00 -2.37 1.06 0.00 0.00 176.91 176.67 1jw3 n THR 38 N -3.34 0.00 -3.98 2.22 5.66 0.38 -4.55 114.28 110.68 1jw3 n THR 38 Ca 0.00 0.00 -0.31 0.00 -3.05 0.00 0.00 64.05 60.69 1jw3 n THR 38 Cb 0.91 0.00 -0.15 0.00 -1.55 0.00 0.00 70.33 69.54 1jw3 n THR 38 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 1jw3 s ASP 39 N 0.56 4.44 0.50 1.09 2.15 -1.26 -3.53 116.67 120.61 1jw3 s ASP 39 Ca 0.00 -1.75 0.29 0.00 0.43 0.00 0.00 52.55 51.52 1jw3 s ASP 39 Cb 0.00 -1.43 1.10 0.00 -0.30 0.00 0.00 42.92 42.29 1jw3 s ASP 39 CO 0.00 -0.32 1.89 0.71 -0.17 0.00 0.00 175.17 177.28 1jw3 h THR 40 N 6.64 0.19 -1.77 1.71 1.35 -1.89 -3.25 112.91 115.88 1jw3 h THR 40 Ca -0.11 -0.78 0.51 0.00 -0.55 0.00 0.00 66.41 65.48 1jw3 h THR 40 Cb 1.03 1.66 -0.07 0.00 -1.73 0.00 0.00 68.15 69.04 1jw3 h THR 40 CO 0.48 0.08 1.37 -1.28 -0.25 0.00 0.00 175.52 175.92 1jw3 h SER 41 N 0.00 0.00 -2.29 5.36 0.87 -1.93 0.27 113.55 115.83 1jw3 h SER 41 Ca -0.00 0.00 -0.66 0.00 -1.23 0.00 0.00 61.79 59.90 1jw3 h SER 41 Cb 0.65 0.00 -0.37 0.00 -0.44 0.00 0.00 62.40 62.24 1jw3 h SER 41 CO 0.01 0.00 -0.09 0.00 -0.53 0.00 0.00 176.83 176.22 1jw3 n LEU 42 N -3.81 5.35 -4.77 2.23 -0.00 -1.23 -5.04 117.00 109.73 1jw3 n LEU 42 Ca 0.40 -5.57 -0.38 0.00 -0.00 0.00 0.00 56.01 50.46 1jw3 n LEU 42 Cb 1.90 -0.77 -0.06 0.00 -0.00 0.00 0.00 43.42 44.49 1jw3 n LEU 42 CO 0.41 2.22 0.20 0.54 -0.00 0.00 0.00 177.39 180.75 1jw3 s VAL 43 N -4.22 5.03 -0.18 1.47 0.11 0.08 -4.97 120.40 117.73 1jw3 s VAL 43 Ca 0.45 1.03 0.21 0.00 -2.93 0.00 0.00 61.98 60.74 1jw3 s VAL 43 Cb 0.23 -3.83 -0.09 0.00 -1.53 0.00 0.00 36.38 31.16 1jw3 s VAL 43 CO -0.12 0.43 0.87 1.21 -3.33 0.00 0.00 175.10 174.17 1jw3 n GLU 44 N 2.79 0.62 -2.07 1.54 0.00 -1.26 -5.05 120.64 117.21 1jw3 n GLU 44 Ca -0.09 0.07 0.00 0.00 0.00 0.00 0.00 57.16 57.14 1jw3 n GLU 44 Cb 0.52 -1.76 0.00 0.00 0.00 0.00 0.00 31.44 30.20 1jw3 n GLU 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1jw3 n ALA 45 N -2.25 -2.15 0.00 4.31 0.00 -1.26 -4.96 120.51 114.21 1jw3 n ALA 45 Ca -0.03 0.42 0.00 0.00 0.00 0.00 0.00 53.44 53.83 1jw3 n ALA 45 Cb 0.62 -1.30 0.00 0.00 0.00 0.00 0.00 19.45 18.77 1jw3 n ALA 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1jw3 n ALA 46 N 1.62 2.79 -2.60 0.00 0.00 -1.26 -4.71 120.51 116.35 1jw3 n ALA 46 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.17 1jw3 n ALA 46 Cb 0.00 0.41 -0.11 0.00 0.00 0.00 0.00 19.45 19.76 1jw3 n ALA 46 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 1jw3 s GLU 47 N -1.96 1.93 -0.07 0.00 4.04 -1.26 -4.82 118.70 116.56 1jw3 s GLU 47 Ca 0.00 -2.10 -0.03 0.00 0.04 0.00 0.00 54.97 52.88 1jw3 s GLU 47 Cb 0.00 -1.48 0.04 0.00 0.02 0.00 0.00 34.13 32.71 1jw3 s GLU 47 CO 0.00 -0.11 0.12 -2.00 -1.84 0.00 0.00 175.26 171.43 1jw3 s GLU 48 N -3.76 0.01 0.19 -4.83 2.12 -1.25 -2.02 118.70 109.16 1jw3 s GLU 48 Ca 0.32 0.46 0.11 0.00 0.36 0.00 0.00 54.97 56.22 1jw3 s GLU 48 Cb 0.09 -0.31 -0.04 0.00 0.26 0.00 0.00 34.13 34.13 1jw3 s GLU 48 CO 0.16 -0.28 -0.23 -0.98 -0.54 0.00 0.00 175.26 173.40 1jw3 s ARG 49 N 1.98 1.47 0.02 4.30 1.70 0.13 -4.93 118.95 123.61 1jw3 s ARG 49 Ca 0.01 -1.51 0.07 0.00 -0.47 0.00 0.00 55.73 53.83 1jw3 s ARG 49 Cb -0.12 -1.72 -0.02 0.00 -0.57 0.00 0.00 34.95 32.51 1jw3 s ARG 49 CO -0.05 0.37 -0.22 1.03 -1.08 0.00 0.00 175.30 175.35 1jw3 s ARG 50 N -2.72 1.56 0.07 3.89 0.52 -1.26 -0.63 118.95 120.39 1jw3 s ARG 50 Ca 0.20 -0.89 0.06 0.00 -0.52 0.00 0.00 55.73 54.58 1jw3 s ARG 50 Cb -0.07 -1.62 -0.03 0.00 0.52 0.00 0.00 34.95 33.75 1jw3 s ARG 50 CO 0.09 0.43 -0.17 0.08 0.02 0.00 0.00 175.30 175.75 1jw3 s VAL 51 N -0.68 1.34 0.01 3.52 1.01 0.36 -4.96 120.40 121.00 1jw3 s VAL 51 Ca 0.08 -1.33 0.06 0.00 0.00 0.00 0.00 61.98 60.79 1jw3 s VAL 51 Cb -0.09 -1.24 -0.02 0.00 0.00 0.00 0.00 36.38 35.03 1jw3 s VAL 51 CO 0.01 -0.11 -0.19 -1.61 0.00 0.00 0.00 175.10 173.20 1jw3 s GLU 52 N -1.66 1.43 0.02 2.72 2.02 -1.26 -0.30 118.70 121.66 1jw3 s GLU 52 Ca 0.02 -0.75 0.00 0.00 0.02 0.00 0.00 54.97 54.26 1jw3 s GLU 52 Cb -0.10 -1.43 -0.02 0.00 0.10 0.00 0.00 34.13 32.69 1jw3 s GLU 52 CO 0.03 0.38 -0.03 0.42 0.02 0.00 0.00 175.26 176.08 1jw3 s ILE 53 N -0.57 0.11 -0.21 -1.63 1.01 0.46 -4.94 121.20 115.41 1jw3 s ILE 53 Ca 0.07 -0.71 0.02 0.00 0.00 0.00 0.00 60.65 60.02 1jw3 s ILE 53 Cb -0.08 -0.22 0.04 0.00 0.01 0.00 0.00 42.46 42.22 1jw3 s ILE 53 CO 0.00 -0.38 -0.13 0.42 0.00 0.00 0.00 174.94 174.85 1jw3 s THR 54 N -1.13 1.92 0.31 2.92 -4.23 -1.26 0.15 115.64 114.32 1jw3 s THR 54 Ca -0.12 -1.20 0.10 0.00 -1.18 0.00 0.00 61.69 59.29 1jw3 s THR 54 Cb -0.08 -1.94 -0.06 0.00 1.34 0.00 0.00 72.50 71.77 1jw3 s THR 54 CO -0.01 0.19 -0.12 -0.55 -0.54 0.00 0.00 174.62 173.59 1jw3 s SER 55 N 1.27 3.52 0.00 3.99 0.15 0.38 -4.87 113.70 118.14 1jw3 s SER 55 Ca -0.02 -1.14 0.03 0.00 0.70 0.00 0.00 55.95 55.51 1jw3 s SER 55 Cb -0.17 -0.30 0.05 0.00 -1.71 0.00 0.00 66.02 63.89 1jw3 s SER 55 CO -0.08 -0.15 0.85 -0.62 1.20 0.00 0.00 173.24 174.44 1jw3 n GLU 56 N -0.70 0.00 -0.48 5.44 1.02 -1.26 0.15 120.64 124.81 1jw3 n GLU 56 Ca -0.05 -0.78 0.00 0.00 -0.02 0.00 0.00 57.16 56.31 1jw3 n GLU 56 Cb 0.62 0.20 0.00 0.00 -0.02 0.00 0.00 31.44 32.24 1jw3 n GLU 56 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1jw3 n ASP 57 N 0.06 0.00 0.00 1.62 -0.08 -1.26 -4.90 116.55 111.99 1jw3 n ASP 57 Ca -0.13 -1.07 0.00 0.00 -1.51 0.00 0.00 54.79 52.09 1jw3 n ASP 57 Cb 0.68 -0.01 0.00 0.00 2.34 0.00 0.00 41.12 44.13 1jw3 n ASP 57 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 1jw3 n ARG 58 N 0.00 0.00 -0.23 -0.67 3.00 -1.26 -4.09 116.66 113.42 1jw3 n ARG 58 Ca 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 57.85 57.97 1jw3 n ARG 58 Cb 0.51 0.00 0.43 0.00 0.00 0.00 0.00 32.46 33.40 1jw3 n ARG 58 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 177.63 177.24 1jw3 h VAL 59 N 0.00 0.82 -0.85 1.55 -1.51 -1.92 -1.10 116.25 113.23 1jw3 h VAL 59 Ca 0.00 -0.20 0.02 0.00 -1.23 0.00 0.00 66.70 65.29 1jw3 h VAL 59 Cb 0.00 0.19 -0.05 0.00 -2.13 0.00 0.00 31.29 29.31 1jw3 h VAL 59 CO 0.00 0.11 0.56 -1.28 -1.23 0.00 0.00 177.57 175.72 1jw3 h SER 60 N 0.58 0.95 -0.47 4.19 0.87 -1.90 0.16 113.55 117.93 1jw3 h SER 60 Ca 0.42 -0.02 0.08 0.00 -1.23 0.00 0.00 61.79 61.03 1jw3 h SER 60 Cb 0.77 -0.23 -0.06 0.00 -0.44 0.00 0.00 62.40 62.44 1jw3 h SER 60 CO -0.17 0.67 0.10 0.25 -0.53 0.00 0.00 176.83 177.15 1jw3 h LEU 61 N 1.12 0.02 -0.09 2.23 5.85 -1.53 0.67 115.31 123.57 1jw3 h LEU 61 Ca 0.32 0.08 -0.04 0.00 0.84 0.00 0.00 57.88 59.09 1jw3 h LEU 61 Cb -0.07 0.11 -0.00 0.00 0.37 0.00 0.00 40.66 41.07 1jw3 h LEU 61 CO -0.09 0.04 -0.10 0.25 -0.34 0.00 0.00 178.44 178.20 1jw3 h LEU 62 N 0.24 0.24 -1.50 2.25 7.12 -1.44 0.65 115.31 122.87 1jw3 h LEU 62 Ca 0.23 -0.49 0.08 0.00 0.13 0.00 0.00 57.88 57.83 1jw3 h LEU 62 Cb 0.30 -0.07 -0.04 0.00 -0.53 0.00 0.00 40.66 40.32 1jw3 h LEU 62 CO -0.30 0.69 0.44 0.22 -0.13 0.00 0.00 178.44 179.36 1jw3 h TYR 63 N -0.19 0.60 0.00 1.25 3.20 -0.19 -1.17 116.97 120.47 1jw3 h TYR 63 Ca 0.01 0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.90 1jw3 h TYR 63 Cb 0.62 -0.20 0.00 0.00 1.54 0.00 0.00 36.73 38.69 1jw3 h TYR 63 CO 0.09 0.30 -1.19 -0.25 -1.64 0.00 0.00 178.16 175.47 1jw3 n ASP 64 N -4.48 0.57 0.03 -2.11 9.92 0.23 -3.52 116.55 117.18 1jw3 n ASP 64 Ca 0.10 -0.01 -0.12 0.00 -0.53 0.00 0.00 54.79 54.24 1jw3 n ASP 64 Cb 0.30 0.90 -0.09 0.00 -0.64 0.00 0.00 41.12 41.60 1jw3 n ASP 64 CO 0.00 0.00 0.00 -0.25 0.13 0.00 0.00 177.20 177.08 1jw3 h TRP 65 N 0.00 -0.13 -0.28 1.24 -0.00 0.15 -2.85 115.95 114.08 1jw3 h TRP 65 Ca 0.00 -0.00 -0.10 0.00 -0.00 0.00 0.00 58.89 58.79 1jw3 h TRP 65 Cb 0.86 0.04 -0.01 0.00 -0.00 0.00 0.00 29.16 30.06 1jw3 h TRP 65 CO 0.00 0.37 -0.21 1.25 -0.00 0.00 0.00 178.44 179.85 1jw3 h LEU 66 N -0.79 0.67 -1.65 0.65 6.46 -1.57 -2.74 115.31 116.34 1jw3 h LEU 66 Ca -0.01 -0.45 0.21 0.00 -0.12 0.00 0.00 57.88 57.51 1jw3 h LEU 66 Cb 0.56 -0.19 -0.06 0.00 -0.73 0.00 0.00 40.66 40.25 1jw3 h LEU 66 CO 0.02 0.97 0.58 -0.78 -0.62 0.00 0.00 178.44 178.62 1jw3 h ASP 67 N 0.37 0.29 -0.19 1.25 1.82 -1.67 0.95 116.42 119.24 1jw3 h ASP 67 Ca 0.05 0.03 -0.09 0.00 -0.39 0.00 0.00 57.03 56.63 1jw3 h ASP 67 Cb 0.76 -0.03 -0.02 0.00 0.68 0.00 0.00 39.33 40.73 1jw3 h ASP 67 CO 0.06 0.12 -0.17 -0.08 -1.61 0.00 0.00 179.24 177.56 1jw3 h GLU 68 N 0.29 0.60 -0.06 0.28 4.57 -1.24 -2.43 114.58 116.60 1jw3 h GLU 68 Ca 0.44 -0.20 -0.13 0.00 -1.18 0.00 0.00 59.36 58.29 1jw3 h GLU 68 Cb 1.24 -0.05 -0.01 0.00 -0.16 0.00 0.00 28.75 29.77 1jw3 h GLU 68 CO -0.13 0.74 -0.55 1.25 -1.18 0.00 0.00 179.01 179.15 1jw3 h LEU 69 N 0.54 0.18 -0.13 1.64 6.46 1.00 -2.48 115.31 122.52 1jw3 h LEU 69 Ca 0.09 -0.10 -0.00 0.00 -0.12 0.00 0.00 57.88 57.75 1jw3 h LEU 69 Cb 0.60 -0.05 -0.01 0.00 -0.73 0.00 0.00 40.66 40.47 1jw3 h LEU 69 CO 0.04 0.69 0.07 0.25 -0.62 0.00 0.00 178.44 178.88 1jw3 h LEU 70 N 0.13 0.17 0.11 2.25 6.46 -0.54 -0.88 115.31 123.00 1jw3 h LEU 70 Ca -0.00 -0.08 -0.01 0.00 -0.12 0.00 0.00 57.88 57.68 1jw3 h LEU 70 Cb 1.00 -0.04 0.00 0.00 -0.73 0.00 0.00 40.66 40.89 1jw3 h LEU 70 CO 0.08 0.20 -0.05 0.15 -0.62 0.00 0.00 178.44 178.20 1jw3 h PHE 71 N 0.12 -0.13 -0.68 1.25 3.57 -1.52 -3.21 116.94 116.34 1jw3 h PHE 71 Ca 0.05 -0.00 0.12 0.00 3.53 0.00 0.00 57.97 61.67 1jw3 h PHE 71 Cb 0.07 0.04 -0.04 0.00 2.79 0.00 0.00 35.95 38.81 1jw3 h PHE 71 CO -0.04 0.33 0.46 -0.84 -2.23 0.00 0.00 178.31 175.98 1jw3 h ILE 72 N -0.67 0.84 -0.38 1.41 -0.00 -1.48 -2.39 117.51 114.85 1jw3 h ILE 72 Ca -0.01 -0.14 0.08 0.00 -0.00 0.00 0.00 64.86 64.78 1jw3 h ILE 72 Cb 0.52 0.39 -0.09 0.00 -0.00 0.00 0.00 36.82 37.65 1jw3 h ILE 72 CO 0.02 0.08 -0.24 -0.74 -0.00 0.00 0.00 178.15 177.27 1jw3 h HIS 73 N 0.41 -0.62 -0.11 0.16 2.76 -1.15 0.86 115.15 117.46 1jw3 h HIS 73 Ca 0.33 0.05 -0.20 0.00 -2.20 0.00 0.00 60.37 58.35 1jw3 h HIS 73 Cb 0.70 0.33 -0.00 0.00 1.55 0.00 0.00 27.41 30.00 1jw3 h HIS 73 CO -0.00 -0.31 -0.74 0.22 -1.30 0.00 0.00 177.93 175.80 1jw3 h ASP 74 N -0.18 0.63 0.38 3.26 1.82 -1.57 1.18 116.42 121.95 1jw3 h ASP 74 Ca 0.18 -0.41 0.00 0.00 -0.39 0.00 0.00 57.03 56.41 1jw3 h ASP 74 Cb 0.47 -0.19 0.00 0.00 0.68 0.00 0.00 39.33 40.29 1jw3 h ASP 74 CO -0.49 1.17 0.00 0.71 -1.61 0.00 0.00 179.24 179.02 1jw3 h THR 75 N 0.37 0.00 -0.62 2.25 1.35 -0.81 -3.32 112.91 112.12 1jw3 h THR 75 Ca -0.04 -0.17 -0.16 0.00 -0.55 0.00 0.00 66.41 65.49 1jw3 h THR 75 Cb 1.33 1.03 -0.15 0.00 -1.73 0.00 0.00 68.15 68.63 1jw3 h THR 75 CO 0.14 0.00 -0.45 1.21 -0.25 0.00 0.00 175.52 176.17 1jw3 n GLU 76 N -2.80 0.57 -1.55 4.72 4.07 0.29 -5.06 120.64 120.88 1jw3 n GLU 76 Ca -0.01 -1.82 -0.28 0.00 -0.06 0.00 0.00 57.16 54.99 1jw3 n GLU 76 Cb 0.15 -1.32 -0.05 0.00 -0.06 0.00 0.00 31.44 30.16 1jw3 n GLU 76 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 1jw3 n PHE 77 N 2.50 1.27 -4.54 4.31 3.72 0.40 -4.52 117.46 120.60 1jw3 n PHE 77 Ca 0.14 0.08 -0.32 0.00 -0.05 0.00 0.00 57.45 57.31 1jw3 n PHE 77 Cb 0.59 -2.58 -0.11 0.00 -0.94 0.00 0.00 39.48 36.44 1jw3 n PHE 77 CO 0.00 0.00 0.00 0.96 -0.05 0.00 0.00 176.76 177.67 1jw3 s ILE 78 N 12.83 3.34 0.00 4.37 -4.36 -1.26 -2.58 121.20 133.55 1jw3 s ILE 78 Ca 0.98 -0.91 0.00 0.00 -0.26 0.00 0.00 60.65 60.46 1jw3 s ILE 78 Cb -0.21 -2.43 0.00 0.00 1.25 0.00 0.00 42.46 41.06 1jw3 s ILE 78 CO 0.21 0.38 0.11 -0.11 0.24 0.00 0.00 174.94 175.77 1jw3 n LEU 79 N 1.58 0.45 -4.24 0.37 -0.00 -1.21 -4.84 117.00 109.10 1jw3 n LEU 79 Ca -0.16 0.47 -0.27 0.00 -0.00 0.00 0.00 56.01 56.06 1jw3 n LEU 79 Cb 0.52 -0.41 -0.15 0.00 -0.00 0.00 0.00 43.42 43.38 1jw3 n LEU 79 CO 0.29 -0.41 -0.53 0.72 -0.00 0.00 0.00 177.39 177.46 1jw3 s PHE 80 N -1.05 1.89 0.12 1.96 -0.12 -1.26 -4.81 117.98 114.70 1jw3 s PHE 80 Ca 0.00 -0.37 -0.16 0.00 -0.05 0.00 0.00 56.93 56.35 1jw3 s PHE 80 Cb 0.00 -1.18 0.04 0.00 -0.63 0.00 0.00 43.02 41.25 1jw3 s PHE 80 CO 0.00 0.02 0.41 -1.12 -0.05 0.00 0.00 175.22 174.48 1jw3 s SER 81 N -0.79 -0.25 0.39 1.98 0.01 -1.26 -4.46 113.70 109.32 1jw3 s SER 81 Ca 0.08 -0.27 -0.18 0.00 1.31 0.00 0.00 55.95 56.89 1jw3 s SER 81 Cb -0.08 0.47 -0.10 0.00 0.21 0.00 0.00 66.02 66.52 1jw3 s SER 81 CO 0.00 -0.83 0.86 -0.75 0.41 0.00 0.00 173.24 172.93 1jw3 s LYS 82 N -3.65 4.13 -0.17 12.44 2.20 -0.79 -4.87 119.74 129.03 1jw3 s LYS 82 Ca 0.02 0.93 0.01 0.00 -0.36 0.00 0.00 55.97 56.57 1jw3 s LYS 82 Cb 0.01 -2.28 0.01 0.00 -1.51 0.00 0.00 37.83 34.07 1jw3 s LYS 82 CO -0.11 0.04 -0.18 -0.06 -0.36 0.00 0.00 175.35 174.68 1jw3 s PHE 83 N -2.11 2.77 -0.14 4.03 0.08 -1.26 -3.64 117.98 117.71 1jw3 s PHE 83 Ca 0.59 -1.37 -0.01 0.00 0.12 0.00 0.00 56.93 56.26 1jw3 s PHE 83 Cb -0.09 -1.91 0.04 0.00 -0.57 0.00 0.00 43.02 40.49 1jw3 s PHE 83 CO 0.15 -0.66 -0.02 0.21 -0.10 0.00 0.00 175.22 174.80 1jw3 s LYS 84 N 1.09 1.03 0.09 0.44 2.20 -1.08 -4.96 119.74 118.55 1jw3 s LYS 84 Ca -0.00 -0.31 0.06 0.00 -0.36 0.00 0.00 55.97 55.36 1jw3 s LYS 84 Cb -0.14 -1.73 -0.04 0.00 -1.51 0.00 0.00 37.83 34.41 1jw3 s LYS 84 CO -0.06 -0.44 -0.05 0.54 -0.36 0.00 0.00 175.35 174.98 1jw3 s VAL 85 N 1.79 3.73 -0.12 4.02 0.11 -1.26 0.18 120.40 128.84 1jw3 s VAL 85 Ca 0.02 -1.09 -0.01 0.00 -2.93 0.00 0.00 61.98 57.97 1jw3 s VAL 85 Cb -0.15 -2.76 0.03 0.00 -1.53 0.00 0.00 36.38 31.98 1jw3 s VAL 85 CO -0.07 0.13 -0.06 -0.75 -3.33 0.00 0.00 175.10 171.02 1jw3 s LYS 86 N -2.22 1.32 -0.01 1.54 2.20 1.02 -4.89 119.74 118.70 1jw3 s LYS 86 Ca 0.23 -0.24 0.07 0.00 -0.36 0.00 0.00 55.97 55.67 1jw3 s LYS 86 Cb -0.11 -1.57 -0.02 0.00 -1.51 0.00 0.00 37.83 34.62 1jw3 s LYS 86 CO 0.16 -0.31 -0.22 -1.50 -0.36 0.00 0.00 175.35 173.12 1jw3 s ILE 87 N 1.75 1.70 -0.08 5.43 2.07 -1.26 0.35 121.20 131.17 1jw3 s ILE 87 Ca 0.04 -0.97 -0.00 0.00 -1.41 0.00 0.00 60.65 58.31 1jw3 s ILE 87 Cb -0.13 -1.42 0.02 0.00 0.13 0.00 0.00 42.46 41.06 1jw3 s ILE 87 CO -0.08 0.44 -0.04 -1.81 -1.91 0.00 0.00 174.94 171.55 1jw3 s ASP 88 N -0.61 1.65 -0.38 4.50 1.01 0.11 -4.96 116.67 118.00 1jw3 s ASP 88 Ca 0.08 -0.17 -0.27 0.00 0.71 0.00 0.00 52.55 52.90 1jw3 s ASP 88 Cb -0.08 -0.59 0.02 0.00 1.01 0.00 0.00 42.92 43.28 1jw3 s ASP 88 CO -0.00 -0.13 0.98 -1.61 0.21 0.00 0.00 175.17 174.61 1jw3 s GLU 89 N 1.60 3.84 0.00 8.23 2.02 -1.26 -2.01 118.70 131.12 1jw3 s GLU 89 Ca 0.01 0.62 0.00 0.00 0.02 0.00 0.00 54.97 55.62 1jw3 s GLU 89 Cb -0.13 -3.82 0.00 0.00 0.10 0.00 0.00 34.13 30.28 1jw3 s GLU 89 CO -0.05 -1.02 0.00 1.63 0.02 0.00 0.00 175.26 175.85 1jw3 n LYS 90 N 6.96 0.74 0.00 1.61 4.76 0.42 -4.88 118.16 127.77 1jw3 n LYS 90 Ca 0.08 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.52 1jw3 n LYS 90 Cb 0.48 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.67 1jw3 n LYS 90 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 1jw3 n ASP 91 N -2.80 0.00 0.00 4.39 2.03 -1.26 -4.10 116.55 114.81 1jw3 n ASP 91 Ca 0.00 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.31 1jw3 n ASP 91 Cb 0.00 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.40 1jw3 n ASP 91 CO 0.00 0.00 0.00 -0.90 -1.92 0.00 0.00 177.20 174.38 1jw3 n ASP 92 N -0.65 0.00 -4.83 1.67 5.68 -1.26 -5.15 116.55 112.01 1jw3 n ASP 92 Ca 0.00 0.00 -0.22 0.00 -0.50 0.00 0.00 54.79 54.07 1jw3 n ASP 92 Cb 0.00 0.00 -0.04 0.00 -1.14 0.00 0.00 41.12 39.94 1jw3 n ASP 92 CO 0.00 0.00 0.00 -0.83 -1.33 0.00 0.00 177.20 175.04 1jw3 s GLY 93 N 0.00 2.09 -0.01 6.12 0.00 -1.26 -4.87 107.32 109.38 1jw3 s GLY 93 Ca 0.00 -1.88 0.01 0.00 0.00 0.00 0.00 44.72 42.85 1jw3 s GLY 93 CO 0.00 -1.73 -0.04 0.48 0.00 0.00 0.00 173.10 171.82 1jw3 s LEU 94 N -4.03 1.74 -0.03 0.66 2.34 0.39 0.16 118.68 119.91 1jw3 s LEU 94 Ca 0.44 -0.08 -0.01 0.00 0.06 0.00 0.00 54.13 54.54 1jw3 s LEU 94 Cb -0.02 -0.27 -0.04 0.00 -0.56 0.00 0.00 46.19 45.30 1jw3 s LEU 94 CO 0.26 0.01 0.05 -1.38 -1.06 0.00 0.00 176.35 174.23 1jw3 s HIS 95 N 0.27 3.23 -0.03 3.48 -3.43 -0.85 0.14 115.29 118.10 1jw3 s HIS 95 Ca -0.03 0.20 0.05 0.00 -0.80 0.00 0.00 55.06 54.48 1jw3 s HIS 95 Cb -0.06 -1.75 -0.03 0.00 -1.43 0.00 0.00 32.58 29.31 1jw3 s HIS 95 CO -0.00 0.52 -0.16 -1.17 -2.00 0.00 0.00 174.74 171.93 1jw3 s LEU 96 N -1.43 2.67 -0.15 5.38 0.20 0.41 -0.71 118.68 125.04 1jw3 s LEU 96 Ca 0.19 -0.26 0.00 0.00 0.69 0.00 0.00 54.13 54.76 1jw3 s LEU 96 Cb -0.12 -1.54 0.03 0.00 -0.43 0.00 0.00 46.19 44.13 1jw3 s LEU 96 CO 0.09 0.33 -0.13 -0.89 -0.29 0.00 0.00 176.35 175.46 1jw3 s THR 97 N -0.76 1.52 0.09 3.68 2.01 1.10 0.17 115.64 123.45 1jw3 s THR 97 Ca 0.12 -0.65 0.09 0.00 0.31 0.00 0.00 61.69 61.56 1jw3 s THR 97 Cb -0.11 -1.46 -0.04 0.00 0.01 0.00 0.00 72.50 70.90 1jw3 s THR 97 CO 0.01 0.40 -0.20 -0.83 -0.69 0.00 0.00 174.62 173.32 1jw3 s GLY 98 N 1.50 1.62 0.01 4.40 0.00 0.59 0.33 107.32 115.77 1jw3 s GLY 98 Ca 0.04 -1.32 0.06 0.00 0.00 0.00 0.00 44.72 43.49 1jw3 s GLY 98 CO -0.10 -1.27 -0.17 -1.59 0.00 0.00 0.00 173.10 169.97 1jw3 s THR 99 N -1.05 1.35 -0.04 0.90 2.01 0.13 0.14 115.64 119.07 1jw3 s THR 99 Ca 0.16 -0.88 0.02 0.00 0.31 0.00 0.00 61.69 61.30 1jw3 s THR 99 Cb -0.10 -1.15 0.01 0.00 0.01 0.00 0.00 72.50 71.27 1jw3 s THR 99 CO 0.08 0.26 -0.08 0.00 -0.69 0.00 0.00 174.62 174.19 1jw3 s ALA 100 N -0.58 0.85 0.12 7.40 0.00 0.20 -2.64 121.76 127.11 1jw3 s ALA 100 Ca 0.06 -0.23 0.05 0.00 0.00 0.00 0.00 51.96 51.84 1jw3 s ALA 100 Cb -0.07 -0.40 -0.04 0.00 0.00 0.00 0.00 23.12 22.61 1jw3 s ALA 100 CO 0.00 0.08 -0.12 -1.64 0.00 0.00 0.00 175.76 174.08 1jw3 s MET 101 N 0.56 0.96 0.00 0.00 -1.94 -1.24 0.17 119.30 117.81 1jw3 s MET 101 Ca -0.09 -1.24 0.00 0.00 -1.71 0.00 0.00 55.69 52.66 1jw3 s MET 101 Cb -0.12 -0.72 0.00 0.00 2.01 0.00 0.00 34.83 36.00 1jw3 s MET 101 CO 0.01 0.12 0.00 0.41 -0.01 0.00 0.00 175.02 175.55 1jw3 n GLY 102 N 0.44 0.50 3.57 -0.03 0.00 -0.86 -1.89 105.19 106.93 1jw3 n GLY 102 Ca -0.15 -0.39 -0.41 0.00 0.00 0.00 0.00 46.02 45.07 1jw3 n GLY 102 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1jw3 s GLU 103 N -3.03 3.74 0.00 1.61 -1.05 -1.26 -4.21 118.70 114.50 1jw3 s GLU 103 Ca 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 54.97 54.83 1jw3 s GLU 103 Cb 0.00 -3.77 0.00 0.00 -0.44 0.00 0.00 34.13 29.92 1jw3 s GLU 103 CO 0.00 -0.60 0.00 -1.91 0.95 0.00 0.00 175.26 173.70 1jw3 n GLU 104 N 5.77 0.00 -3.20 -4.83 0.00 -1.26 -4.78 120.64 112.34 1jw3 n GLU 104 Ca -0.04 0.00 -0.39 0.00 0.00 0.00 0.00 57.16 56.73 1jw3 n GLU 104 Cb 0.49 0.00 -0.06 0.00 0.00 0.00 0.00 31.44 31.87 1jw3 n GLU 104 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.13 177.55 1jw3 s ILE 105 N 0.00 4.75 0.14 6.31 -1.09 -1.06 -3.34 121.20 126.90 1jw3 s ILE 105 Ca 0.00 1.31 0.00 0.00 -2.23 0.00 0.00 60.65 59.73 1jw3 s ILE 105 Cb 0.00 -3.95 -0.00 0.00 -1.58 0.00 0.00 42.46 36.93 1jw3 s ILE 105 CO 0.00 0.50 0.01 1.17 -1.23 0.00 0.00 174.94 175.38 1jw3 n LYS 106 N 2.09 1.52 -3.22 2.79 0.00 -1.26 -4.95 118.16 115.12 1jw3 n LYS 106 Ca -0.08 -1.05 -0.42 0.00 0.00 0.00 0.00 58.31 56.76 1jw3 n LYS 106 Cb 0.51 0.32 -0.08 0.00 0.00 0.00 0.00 35.03 35.78 1jw3 n LYS 106 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.40 175.40 1jw3 s GLU 107 N -2.51 3.50 -1.63 1.64 2.12 -1.26 -4.41 118.70 116.16 1jw3 s GLU 107 Ca 0.01 -0.26 -0.14 0.00 0.36 0.00 0.00 54.97 54.93 1jw3 s GLU 107 Cb 0.00 -3.85 0.12 0.00 0.26 0.00 0.00 34.13 30.66 1jw3 s GLU 107 CO 0.01 -0.74 0.74 0.41 -0.54 0.00 0.00 175.26 175.14 1jw3 n GLY 108 N 4.87 -0.41 3.58 -1.50 0.00 -1.26 -4.88 105.19 105.58 1jw3 n GLY 108 Ca -0.04 0.15 -0.43 0.00 0.00 0.00 0.00 46.02 45.69 1jw3 n GLY 108 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1jw3 s HIS 109 N -3.43 2.90 -0.37 1.61 2.46 -1.26 -4.42 115.29 112.78 1jw3 s HIS 109 Ca 0.59 0.49 -0.12 0.00 0.47 0.00 0.00 55.06 56.49 1jw3 s HIS 109 Cb -0.32 -4.10 0.02 0.00 -0.13 0.00 0.00 32.58 28.06 1jw3 s HIS 109 CO 0.91 -1.14 0.39 0.39 -2.47 0.00 0.00 174.74 172.81 1jw3 n GLU 110 N 7.35 -2.59 -3.65 2.88 -0.58 -1.26 -4.88 120.64 117.90 1jw3 n GLU 110 Ca 0.08 2.21 -0.39 0.00 -0.42 0.00 0.00 57.16 58.63 1jw3 n GLU 110 Cb 0.49 -5.01 -0.10 0.00 -0.57 0.00 0.00 31.44 26.25 1jw3 n GLU 110 CO 0.00 0.00 0.00 1.03 -0.48 0.00 0.00 177.13 177.68 1jw3 s ARG 111 N -2.20 2.41 -0.17 3.49 1.81 -1.26 -4.35 118.95 118.68 1jw3 s ARG 111 Ca 0.17 -1.61 -0.13 0.00 -1.72 0.00 0.00 55.73 52.44 1jw3 s ARG 111 Cb -0.04 -3.73 -0.06 0.00 -0.45 0.00 0.00 34.95 30.66 1jw3 s ARG 111 CO 0.74 -1.02 -0.17 0.54 -0.68 0.00 0.00 175.30 174.71 1jw3 n ARG 112 N 4.82 0.49 -4.37 3.54 1.74 -1.26 -5.02 116.66 116.60 1jw3 n ARG 112 Ca -0.08 0.46 -0.20 0.00 -0.77 0.00 0.00 57.85 57.26 1jw3 n ARG 112 Cb 0.42 -1.64 -0.10 0.00 -1.02 0.00 0.00 32.46 30.12 1jw3 n ARG 112 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 1jw3 s ASP 113 N -6.02 2.81 -0.40 0.55 2.15 -0.92 -5.09 116.67 109.74 1jw3 s ASP 113 Ca -0.21 -0.99 -0.06 0.00 0.43 0.00 0.00 52.55 51.72 1jw3 s ASP 113 Cb 0.04 -0.17 0.09 0.00 -0.30 0.00 0.00 42.92 42.57 1jw3 s ASP 113 CO 0.33 -0.10 0.21 -0.70 -0.17 0.00 0.00 175.17 174.74 1jw3 s GLU 114 N -3.47 2.35 -0.33 4.34 2.56 -1.26 -4.48 118.70 118.41 1jw3 s GLU 114 Ca 0.23 -1.59 -0.04 0.00 0.00 0.00 0.00 54.97 53.56 1jw3 s GLU 114 Cb -0.03 -3.64 0.05 0.00 2.00 0.00 0.00 34.13 32.51 1jw3 s GLU 114 CO 0.08 -0.97 0.07 0.08 -0.56 0.00 0.00 175.26 173.96 1jw3 s VAL 115 N 1.29 3.43 -0.29 3.70 1.01 -1.26 -4.83 120.40 123.45 1jw3 s VAL 115 Ca 0.04 -1.27 0.12 0.00 0.00 0.00 0.00 61.98 60.87 1jw3 s VAL 115 Cb -0.23 -2.97 0.78 0.00 0.00 0.00 0.00 36.38 33.96 1jw3 s VAL 115 CO -0.01 -0.17 1.75 2.29 0.00 0.00 0.00 175.10 178.96 1jw3 n LYS 116 N 4.72 4.37 -3.29 2.72 2.85 -0.63 -4.87 118.16 124.04 1jw3 n LYS 116 Ca -0.12 -3.05 0.03 0.00 -1.05 0.00 0.00 58.31 54.12 1jw3 n LYS 116 Cb 0.44 -2.24 -0.04 0.00 -0.65 0.00 0.00 35.03 32.54 1jw3 n LYS 116 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1jw3 s ALA 117 N -2.80 -3.11 -0.42 0.58 0.00 -1.19 -5.01 121.76 109.80 1jw3 s ALA 117 Ca 0.54 1.85 -0.14 0.00 0.00 0.00 0.00 51.96 54.21 1jw3 s ALA 117 Cb 0.42 -2.21 0.04 0.00 0.00 0.00 0.00 23.12 21.36 1jw3 s ALA 117 CO 0.15 -0.86 0.30 0.54 0.00 0.00 0.00 175.76 175.89 1jw3 s VAL 118 N 1.93 5.04 -0.15 0.00 0.11 -1.26 -0.98 120.40 125.09 1jw3 s VAL 118 Ca -0.01 -0.85 -0.01 0.00 -2.93 0.00 0.00 61.98 58.18 1jw3 s VAL 118 Cb -0.02 -3.88 -0.01 0.00 -1.53 0.00 0.00 36.38 30.94 1jw3 s VAL 118 CO -0.15 -0.37 -0.12 0.28 -3.33 0.00 0.00 175.10 171.40 1jw3 s THR 119 N 1.63 3.04 -0.72 5.04 -1.32 -1.26 -4.88 115.64 117.16 1jw3 s THR 119 Ca 0.04 -0.65 -0.18 0.00 -1.21 0.00 0.00 61.69 59.69 1jw3 s THR 119 Cb -0.21 -2.29 -0.14 0.00 -1.51 0.00 0.00 72.50 68.35 1jw3 s THR 119 CO 0.08 0.51 1.91 2.22 -2.21 0.00 0.00 174.62 177.13 1jw3 n PHE 120 N 3.82 1.54 -0.21 9.09 1.16 -1.26 -3.94 117.46 127.65 1jw3 n PHE 120 Ca -0.18 -1.71 -0.06 0.00 -1.87 0.00 0.00 57.45 53.63 1jw3 n PHE 120 Cb 0.52 -1.59 0.04 0.00 -1.61 0.00 0.00 39.48 36.84 1jw3 n PHE 120 CO 0.00 0.00 0.00 1.25 -1.87 0.00 0.00 176.76 176.14 1jw3 h HIS 121 N 7.63 0.79 0.00 2.97 2.76 -1.85 -3.42 115.15 124.03 1jw3 h HIS 121 Ca 0.41 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.59 1jw3 h HIS 121 Cb 0.51 -0.26 0.00 0.00 1.55 0.00 0.00 27.41 29.21 1jw3 h HIS 121 CO 1.44 0.52 0.00 -1.33 -1.30 0.00 0.00 177.93 177.27 1jw3 n MET 122 N -4.63 0.00 -4.21 5.26 2.81 -1.26 -4.88 117.12 110.21 1jw3 n MET 122 Ca 0.04 0.00 -0.36 0.00 -1.81 0.00 0.00 57.70 55.57 1jw3 n MET 122 Cb 0.04 -0.19 -0.04 0.00 -0.71 0.00 0.00 33.22 32.33 1jw3 n MET 122 CO 0.00 0.00 0.00 -1.33 1.51 0.00 0.00 175.97 176.15 1jw3 n MET 123 N -2.99 -2.66 -4.77 0.03 2.00 0.59 -4.93 117.12 104.39 1jw3 n MET 123 Ca 0.00 0.32 -0.32 0.00 0.00 0.00 0.00 57.70 57.71 1jw3 n MET 123 Cb 0.00 -5.02 -0.13 0.00 0.00 0.00 0.00 33.22 28.07 1jw3 n MET 123 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 175.97 174.76 1jw3 s GLU 124 N -6.91 2.25 -0.29 0.03 2.02 -1.16 -3.16 118.70 111.48 1jw3 s GLU 124 Ca 0.74 -0.86 -0.05 0.00 0.02 0.00 0.00 54.97 54.82 1jw3 s GLU 124 Cb -0.41 -2.26 0.03 0.00 0.10 0.00 0.00 34.13 31.58 1jw3 s GLU 124 CO 0.91 0.57 0.04 0.42 0.02 0.00 0.00 175.26 177.22 1jw3 s ILE 125 N -0.85 3.50 -0.12 -1.63 1.01 -1.26 -2.25 121.20 119.61 1jw3 s ILE 125 Ca 0.13 -0.98 -0.04 0.00 0.00 0.00 0.00 60.65 59.76 1jw3 s ILE 125 Cb -0.11 -2.87 -0.03 0.00 0.01 0.00 0.00 42.46 39.46 1jw3 s ILE 125 CO 0.03 0.02 0.02 -0.76 0.00 0.00 0.00 174.94 174.26 1jw3 s LEU 126 N 1.39 3.66 -0.22 2.97 1.02 0.52 -4.62 118.68 123.40 1jw3 s LEU 126 Ca -0.00 0.13 -0.06 0.00 0.02 0.00 0.00 54.13 54.22 1jw3 s LEU 126 Cb -0.18 -1.87 -0.02 0.00 0.02 0.00 0.00 46.19 44.14 1jw3 s LEU 126 CO 0.00 0.31 0.02 -0.62 0.02 0.00 0.00 176.35 176.08 1jw3 s ASP 127 N -0.47 4.88 -0.07 2.29 -1.08 -1.25 0.27 116.67 121.23 1jw3 s ASP 127 Ca 0.09 -0.23 0.03 0.00 -0.52 0.00 0.00 52.55 51.92 1jw3 s ASP 127 Cb -0.12 -1.85 0.00 0.00 -1.46 0.00 0.00 42.92 39.49 1jw3 s ASP 127 CO 0.02 0.01 -0.18 -0.70 0.52 0.00 0.00 175.17 174.85 1jw3 s GLU 128 N 1.31 2.22 -1.91 4.34 2.12 0.18 -4.70 118.70 122.25 1jw3 s GLU 128 Ca 0.04 -0.63 0.00 0.00 0.36 0.00 0.00 54.97 54.74 1jw3 s GLU 128 Cb -0.15 -1.77 0.00 0.00 0.26 0.00 0.00 34.13 32.47 1jw3 s GLU 128 CO 0.02 0.14 0.00 -0.25 -0.54 0.00 0.00 175.26 174.62 1jw3 n ASP 129 N 3.55 -4.93 0.00 -1.70 9.92 -1.26 0.10 116.55 122.23 1jw3 n ASP 129 Ca -0.20 0.40 0.00 0.00 -0.53 0.00 0.00 54.79 54.46 1jw3 n ASP 129 Cb 0.52 -4.37 0.00 0.00 -0.64 0.00 0.00 41.12 36.64 1jw3 n ASP 129 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1jw3 n GLY 130 N -0.42 0.76 3.82 0.44 0.00 -1.26 -5.04 105.19 103.49 1jw3 n GLY 130 Ca -0.19 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.45 1jw3 n GLY 130 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1jw3 s LEU 131 N 0.00 4.48 -0.25 0.99 1.98 0.28 -4.92 118.68 121.24 1jw3 s LEU 131 Ca 0.00 1.05 -0.10 0.00 -2.89 0.00 0.00 54.13 52.19 1jw3 s LEU 131 Cb 0.00 -2.69 -0.05 0.00 0.66 0.00 0.00 46.19 44.11 1jw3 s LEU 131 CO 0.00 0.28 0.15 0.27 -1.89 0.00 0.00 176.35 175.16 1jw3 s ILE 132 N -0.94 5.15 -0.06 6.68 -0.00 -1.26 0.48 121.20 131.25 1jw3 s ILE 132 Ca 0.26 0.11 0.04 0.00 -0.00 0.00 0.00 60.65 61.06 1jw3 s ILE 132 Cb -0.17 -3.42 -0.02 0.00 -0.00 0.00 0.00 42.46 38.85 1jw3 s ILE 132 CO 0.15 0.32 -0.19 -0.54 -0.00 0.00 0.00 174.94 174.68 1jw3 s LYS 133 N 1.32 2.61 -0.01 0.37 1.02 0.14 0.17 119.74 125.37 1jw3 s LYS 133 Ca 0.07 -0.79 0.07 0.00 0.02 0.00 0.00 55.97 55.34 1jw3 s LYS 133 Cb -0.15 -2.30 -0.02 0.00 -0.52 0.00 0.00 37.83 34.84 1jw3 s LYS 133 CO 0.06 0.47 -0.23 0.00 -0.92 0.00 0.00 175.35 174.74 1jw3 s ALA 134 N -0.36 2.34 -0.06 5.17 0.00 0.82 -0.36 121.76 129.30 1jw3 s ALA 134 Ca 0.03 -1.13 -0.02 0.00 0.00 0.00 0.00 51.96 50.84 1jw3 s ALA 134 Cb -0.12 -0.64 0.03 0.00 0.00 0.00 0.00 23.12 22.38 1jw3 s ALA 134 CO 0.02 0.54 0.04 -0.98 0.00 0.00 0.00 175.76 175.39 1jw3 s ARG 135 N -0.86 0.16 -0.16 0.00 1.70 -0.95 -1.44 118.95 117.39 1jw3 s ARG 135 Ca 0.11 0.25 -0.01 0.00 -0.47 0.00 0.00 55.73 55.61 1jw3 s ARG 135 Cb -0.10 -0.77 0.04 0.00 -0.57 0.00 0.00 34.95 33.55 1jw3 s ARG 135 CO 0.01 -0.35 -0.03 0.08 -1.08 0.00 0.00 175.30 173.93 1jw3 s VAL 136 N 2.10 0.93 -0.27 4.99 1.01 -1.19 0.22 120.40 128.18 1jw3 s VAL 136 Ca 0.05 -0.54 -0.12 0.00 0.00 0.00 0.00 61.98 61.37 1jw3 s VAL 136 Cb -0.12 -1.16 -0.05 0.00 0.00 0.00 0.00 36.38 35.04 1jw3 s VAL 136 CO -0.04 0.08 0.22 -0.63 0.00 0.00 0.00 175.10 174.72 1jw3 s ILE 137 N 1.71 5.30 0.14 2.22 1.01 -1.25 -2.95 121.20 127.37 1jw3 s ILE 137 Ca 0.01 0.24 0.05 0.00 0.00 0.00 0.00 60.65 60.95 1jw3 s ILE 137 Cb -0.15 -3.55 -0.04 0.00 0.01 0.00 0.00 42.46 38.72 1jw3 s ILE 137 CO -0.07 0.25 0.09 -0.76 0.00 0.00 0.00 174.94 174.44 1jw3 s LEU 138 N 1.67 3.69 0.27 2.97 1.43 0.29 -2.48 118.68 126.51 1jw3 s LEU 138 Ca 0.09 -0.15 -0.27 0.00 -1.03 0.00 0.00 54.13 52.76 1jw3 s LEU 138 Cb -0.16 -2.33 -0.09 0.00 0.03 0.00 0.00 46.19 43.64 1jw3 s LEU 138 CO 0.10 0.11 0.91 -1.81 0.23 0.00 0.00 176.35 175.89 1jw3 s ASP 139 N -2.83 7.46 0.00 2.29 1.01 -0.15 0.31 116.67 124.76 1jw3 s ASP 139 Ca 0.29 1.84 0.00 0.00 0.71 0.00 0.00 52.55 55.40 1jw3 s ASP 139 Cb -0.11 -2.58 0.00 0.00 1.01 0.00 0.00 42.92 41.25 1jw3 s ASP 139 CO 0.22 0.06 0.00 0.18 0.21 0.00 0.00 175.17 175.84