#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 4trx n VAL 2 N 0.00 1.20 -4.27 3.17 0.31 -1.26 -4.51 118.33 112.96 4trx n VAL 2 Ca 0.00 -0.50 -0.19 0.00 -0.01 0.00 0.00 64.34 63.64 4trx n VAL 2 Cb 0.00 -0.31 -0.15 0.00 -0.91 0.00 0.00 33.84 32.47 4trx n VAL 2 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 4trx s LYS 3 N -1.39 0.77 -0.16 5.55 2.20 0.12 -4.98 119.74 121.85 4trx s LYS 3 Ca 0.62 -0.22 -0.10 0.00 -0.36 0.00 0.00 55.97 55.91 4trx s LYS 3 Cb -0.56 -0.74 -0.05 0.00 -1.51 0.00 0.00 37.83 34.97 4trx s LYS 3 CO 0.60 0.07 0.16 -1.14 -0.36 0.00 0.00 175.35 174.68 4trx s GLN 4 N 0.27 3.92 0.44 4.03 0.74 -1.26 0.25 119.66 128.05 4trx s GLN 4 Ca -0.04 -0.13 0.05 0.00 0.05 0.00 0.00 55.36 55.30 4trx s GLN 4 Cb -0.08 -3.33 0.01 0.00 1.10 0.00 0.00 33.01 30.71 4trx s GLN 4 CO 0.00 0.48 0.61 0.42 -0.55 0.00 0.00 175.29 176.26 4trx s ILE 5 N -0.18 3.19 0.00 -2.34 -1.09 -1.02 -4.91 121.20 114.84 4trx s ILE 5 Ca 0.12 -0.87 0.00 0.00 -2.23 0.00 0.00 60.65 57.67 4trx s ILE 5 Cb -0.12 -3.11 0.00 0.00 -1.58 0.00 0.00 42.46 37.65 4trx s ILE 5 CO 0.01 -0.06 0.00 1.21 -1.23 0.00 0.00 174.94 174.88 4trx n GLU 6 N -1.96 0.00 -1.27 2.79 4.07 -1.26 -4.74 120.64 118.28 4trx n GLU 6 Ca 0.06 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.16 4trx n GLU 6 Cb 0.59 -0.40 0.00 0.00 -0.06 0.00 0.00 31.44 31.57 4trx n GLU 6 CO 0.00 0.00 0.00 -1.13 -0.06 0.00 0.00 177.13 175.94 4trx n SER 7 N -2.12 0.00 0.10 4.31 3.41 -1.26 -4.41 113.62 113.65 4trx n SER 7 Ca 0.00 -0.65 -0.16 0.00 -0.26 0.00 0.00 58.87 57.80 4trx n SER 7 Cb 0.12 0.00 -0.11 0.00 -0.26 0.00 0.00 64.21 63.96 4trx n SER 7 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 4trx h LYS 8 N 0.00 0.36 -0.86 4.33 3.64 -1.95 -2.76 116.57 119.33 4trx h LYS 8 Ca 0.00 -0.52 0.17 0.00 -1.27 0.00 0.00 60.65 59.03 4trx h LYS 8 Cb 0.00 0.18 -0.06 0.00 -0.41 0.00 0.00 32.23 31.93 4trx h LYS 8 CO 0.00 1.21 0.56 1.15 -2.27 0.00 0.00 179.45 180.11 4trx h THR 9 N 0.14 0.77 0.00 1.00 2.02 -2.01 -1.93 112.91 112.90 4trx h THR 9 Ca -0.13 -0.18 -0.00 0.00 0.77 0.00 0.00 66.41 66.87 4trx h THR 9 Cb 1.86 0.19 0.00 0.00 -1.74 0.00 0.00 68.15 68.46 4trx h THR 9 CO 0.20 0.10 -0.00 0.00 0.37 0.00 0.00 175.52 176.19 4trx h ALA 10 N 1.62 -0.00 -1.41 6.16 0.00 -1.97 -3.14 119.26 120.52 4trx h ALA 10 Ca 0.44 -0.37 0.41 0.00 0.00 0.00 0.00 54.91 55.39 4trx h ALA 10 Cb 0.90 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.64 4trx h ALA 10 CO -0.18 -0.00 1.14 0.35 0.00 0.00 0.00 179.25 180.56 4trx h PHE 11 N -1.00 0.00 0.15 0.00 3.57 -1.12 0.25 116.94 118.80 4trx h PHE 11 Ca -0.00 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.49 4trx h PHE 11 Cb 0.73 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.48 4trx h PHE 11 CO 0.20 0.00 -0.07 1.96 -2.23 0.00 0.00 178.31 178.17 4trx h GLN 12 N 0.00 -0.20 -0.19 1.11 1.08 -1.41 -3.19 115.11 112.32 4trx h GLN 12 Ca 0.67 0.01 0.03 0.00 -1.45 0.00 0.00 58.65 57.91 4trx h GLN 12 Cb 2.94 0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 30.41 4trx h GLN 12 CO -0.01 -0.13 0.13 0.93 -0.95 0.00 0.00 178.83 178.80 4trx h GLU 13 N -1.05 0.13 -0.43 1.46 5.08 -0.94 -1.29 114.58 117.54 4trx h GLU 13 Ca -0.02 -0.01 -0.07 0.00 -1.00 0.00 0.00 59.36 58.26 4trx h GLU 13 Cb 0.16 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.36 4trx h GLU 13 CO 0.03 0.09 -0.03 0.00 -1.00 0.00 0.00 179.01 178.10 4trx h ALA 14 N 1.90 1.15 0.00 3.43 0.00 -0.71 -0.59 119.26 124.44 4trx h ALA 14 Ca 0.08 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.73 4trx h ALA 14 Cb 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.77 4trx h ALA 14 CO -0.01 0.54 0.00 1.28 0.00 0.00 0.00 179.25 181.06 4trx n LEU 15 N -4.22 0.32 0.03 0.00 4.77 -0.52 -2.51 117.00 114.87 4trx n LEU 15 Ca 0.02 0.54 0.11 0.00 -0.03 0.00 0.00 56.01 56.65 4trx n LEU 15 Cb 0.30 -0.45 -0.05 0.00 -2.33 0.00 0.00 43.42 40.89 4trx n LEU 15 CO 0.41 -0.15 -0.20 -0.67 -1.33 0.00 0.00 177.39 175.45 4trx n ASP 16 N -1.81 0.52 -0.48 -1.43 2.03 -0.44 -4.02 116.55 110.93 4trx n ASP 16 Ca 0.06 -0.14 0.11 0.00 0.52 0.00 0.00 54.79 55.33 4trx n ASP 16 Cb 0.33 1.08 -0.01 0.00 -0.72 0.00 0.00 41.12 41.81 4trx n ASP 16 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 4trx n ALA 17 N -1.97 3.53 0.29 -1.67 0.00 -0.36 -4.17 120.51 116.15 4trx n ALA 17 Ca 0.00 -0.63 0.12 0.00 0.00 0.00 0.00 53.44 52.93 4trx n ALA 17 Cb 0.48 -0.76 0.18 0.00 0.00 0.00 0.00 19.45 19.35 4trx n ALA 17 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 4trx h ALA 18 N 3.73 0.89 0.00 0.00 0.00 -1.62 -3.49 119.26 118.77 4trx h ALA 18 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 4trx h ALA 18 Cb 0.73 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.52 4trx h ALA 18 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.66 4trx n GLY 19 N 1.16 1.43 0.00 0.00 0.00 -1.26 -4.17 105.19 102.35 4trx n GLY 19 Ca 0.04 -0.51 0.00 0.00 0.00 0.00 0.00 46.02 45.55 4trx n GLY 19 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 4trx n ASP 20 N 4.72 0.00 -4.23 1.61 9.92 -1.26 -4.67 116.55 122.64 4trx n ASP 20 Ca 0.00 0.00 -0.37 0.00 -0.53 0.00 0.00 54.79 53.89 4trx n ASP 20 Cb 0.00 0.00 0.04 0.00 -0.64 0.00 0.00 41.12 40.52 4trx n ASP 20 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 4trx n LYS 21 N -0.62 0.06 -1.58 -1.24 5.02 -1.26 -4.34 118.16 114.20 4trx n LYS 21 Ca 0.00 0.03 -0.51 0.00 -2.02 0.00 0.00 58.31 55.81 4trx n LYS 21 Cb 0.00 -1.25 -0.05 0.00 -0.02 0.00 0.00 35.03 33.70 4trx n LYS 21 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 4trx n LEU 22 N 1.94 1.47 -4.07 -0.35 4.77 -1.26 -4.74 117.00 114.76 4trx n LEU 22 Ca 0.05 1.13 -0.35 0.00 -0.03 0.00 0.00 56.01 56.81 4trx n LEU 22 Cb 0.51 -1.18 -0.10 0.00 -2.33 0.00 0.00 43.42 40.32 4trx n LEU 22 CO 0.53 -1.20 -0.01 -0.69 -1.33 0.00 0.00 177.39 174.69 4trx s VAL 23 N 0.23 3.49 0.32 4.08 1.01 -0.20 -2.36 120.40 126.97 4trx s VAL 23 Ca 0.81 -3.01 -0.17 0.00 0.00 0.00 0.00 61.98 59.61 4trx s VAL 23 Cb -0.94 -3.30 -0.09 0.00 0.00 0.00 0.00 36.38 32.04 4trx s VAL 23 CO 0.49 -0.86 0.78 -0.69 0.00 0.00 0.00 175.10 174.82 4trx s VAL 24 N -0.08 4.60 -0.05 2.92 1.01 -1.04 -1.31 120.40 126.44 4trx s VAL 24 Ca 0.17 1.12 0.03 0.00 0.00 0.00 0.00 61.98 63.31 4trx s VAL 24 Cb -0.21 -3.66 0.00 0.00 0.00 0.00 0.00 36.38 32.51 4trx s VAL 24 CO -0.03 -0.13 -0.15 -0.69 0.00 0.00 0.00 175.10 174.09 4trx s VAL 25 N -1.93 1.32 -0.75 2.92 1.01 0.00 -1.08 120.40 121.90 4trx s VAL 25 Ca 0.54 -0.63 -0.14 0.00 0.00 0.00 0.00 61.98 61.75 4trx s VAL 25 Cb -0.11 -1.16 0.20 0.00 0.00 0.00 0.00 36.38 35.30 4trx s VAL 25 CO 0.17 0.39 0.69 -0.62 0.00 0.00 0.00 175.10 175.73 4trx s ASP 26 N 0.27 6.54 -0.78 3.32 2.15 -1.09 -1.63 116.67 125.44 4trx s ASP 26 Ca -0.08 -2.51 -0.26 0.00 0.43 0.00 0.00 52.55 50.13 4trx s ASP 26 Cb -0.13 -2.18 0.04 0.00 -0.30 0.00 0.00 42.92 40.35 4trx s ASP 26 CO 0.03 -0.62 1.28 -0.36 -0.17 0.00 0.00 175.17 175.33 4trx s PHE 27 N 0.45 2.38 0.28 -5.34 0.08 -0.20 -2.28 117.98 113.34 4trx s PHE 27 Ca 0.15 -0.26 -0.00 0.00 0.12 0.00 0.00 56.93 56.93 4trx s PHE 27 Cb -0.15 -4.60 0.00 0.00 -0.57 0.00 0.00 43.02 37.70 4trx s PHE 27 CO -0.06 -2.00 0.37 -1.13 -0.10 0.00 0.00 175.22 172.30 4trx n SER 28 N 9.07 -1.03 -4.85 1.36 3.41 -1.04 -0.65 113.62 119.89 4trx n SER 28 Ca 0.08 -2.58 -0.37 0.00 -0.26 0.00 0.00 58.87 55.74 4trx n SER 28 Cb 0.49 1.97 -0.06 0.00 -0.26 0.00 0.00 64.21 66.35 4trx n SER 28 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 4trx s ALA 29 N -2.64 3.80 -0.13 7.33 0.00 -1.26 -2.02 121.76 126.85 4trx s ALA 29 Ca 0.25 -0.55 0.18 0.00 0.00 0.00 0.00 51.96 51.84 4trx s ALA 29 Cb -0.00 -2.10 -0.19 0.00 0.00 0.00 0.00 23.12 20.82 4trx s ALA 29 CO 0.18 0.51 0.61 -2.37 0.00 0.00 0.00 175.76 174.69 4trx n THR 30 N 2.20 1.02 -0.02 0.00 5.66 -1.26 -4.06 114.28 117.82 4trx n THR 30 Ca -0.18 -0.69 -0.16 0.00 -3.05 0.00 0.00 64.05 59.97 4trx n THR 30 Cb 0.54 -0.55 -0.10 0.00 -1.55 0.00 0.00 70.33 68.66 4trx n THR 30 CO 0.00 0.00 0.00 4.11 -3.05 0.00 0.00 175.07 176.13 4trx h TRP 31 N 0.00 0.42 -1.93 1.09 5.08 -2.01 -3.46 115.95 115.14 4trx h TRP 31 Ca -0.21 -0.21 -0.40 0.00 1.08 0.00 0.00 58.89 59.15 4trx h TRP 31 Cb 1.61 -0.06 0.21 0.00 -3.00 0.00 0.00 29.16 27.93 4trx h TRP 31 CO 0.00 0.99 -1.24 0.00 -1.28 0.00 0.00 178.44 176.91 4trx n GLY 33 N 2.44 -0.41 0.34 0.00 0.00 -1.26 -4.27 105.19 102.03 4trx n GLY 33 Ca 0.01 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.17 4trx n GLY 33 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 4trx h PRO 34 N 0.00 0.62 -0.40 1.61 0.11 -1.98 0.17 132.00 132.14 4trx h PRO 34 Ca 0.00 -0.04 0.02 0.00 0.11 0.00 0.00 66.00 66.09 4trx h PRO 34 Cb 0.00 -0.14 -0.03 0.00 0.11 0.00 0.00 31.00 30.94 4trx h PRO 34 CO 0.00 0.41 0.23 0.00 -0.21 0.00 0.00 178.00 178.43 4trx h LYS 36 N 0.47 0.00 0.00 0.00 3.11 -1.20 -2.88 116.57 116.06 4trx h LYS 36 Ca 0.16 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 58.00 4trx h LYS 36 Cb 0.02 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.25 4trx h LYS 36 CO -0.08 0.20 0.03 -0.12 -2.81 0.00 0.00 179.45 176.68 4trx n MET 37 N -3.24 0.00 0.04 1.90 1.56 0.44 0.18 117.12 118.00 4trx n MET 37 Ca 0.02 0.46 0.11 0.00 -0.27 0.00 0.00 57.70 58.02 4trx n MET 37 Cb 0.51 -1.53 -0.02 0.00 2.15 0.00 0.00 33.22 34.32 4trx n MET 37 CO 0.00 0.00 0.00 -0.89 -0.73 0.00 0.00 175.97 174.35 4trx n ILE 38 N -1.46 0.26 -0.12 1.12 -0.00 -1.09 -4.36 119.36 113.71 4trx n ILE 38 Ca 0.00 -0.37 -0.05 0.00 -0.00 0.00 0.00 62.75 62.33 4trx n ILE 38 Cb 0.03 0.03 0.01 0.00 -0.00 0.00 0.00 39.64 39.71 4trx n ILE 38 CO 0.00 0.00 0.00 0.11 -0.00 0.00 0.00 176.55 176.66 4trx h LYS 39 N 0.00 -0.07 0.00 0.38 1.57 -0.43 0.20 116.57 118.21 4trx h LYS 39 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 4trx h LYS 39 Cb 0.85 0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.18 4trx h LYS 39 CO 0.00 -0.05 0.16 -2.30 -0.57 0.00 0.00 179.45 176.69 4trx n PRO 40 N -5.36 0.00 -0.10 3.15 -0.02 -1.26 0.18 135.00 131.59 4trx n PRO 40 Ca 0.02 0.15 -0.22 0.00 -2.02 0.00 0.00 63.50 61.44 4trx n PRO 40 Cb 0.26 -1.66 -0.08 0.00 -0.02 0.00 0.00 33.50 32.01 4trx n PRO 40 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 4trx n PHE 41 N -1.05 0.00 0.10 6.00 3.01 0.66 -3.83 117.46 122.36 4trx n PHE 41 Ca 0.00 0.00 -0.18 0.00 1.01 0.00 0.00 57.45 58.28 4trx n PHE 41 Cb 0.16 -0.74 -0.14 0.00 -0.01 0.00 0.00 39.48 38.74 4trx n PHE 41 CO 0.00 0.00 0.00 0.35 1.01 0.00 0.00 176.76 178.12 4trx h PHE 42 N -0.68 0.58 -0.07 1.38 3.57 -0.88 -3.28 116.94 117.55 4trx h PHE 42 Ca -0.52 -0.42 -0.12 0.00 3.53 0.00 0.00 57.97 60.44 4trx h PHE 42 Cb 1.48 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 40.18 4trx h PHE 42 CO -0.06 1.37 -0.49 1.25 -2.23 0.00 0.00 178.31 178.15 4trx h HIS 43 N 0.09 0.23 0.00 0.41 2.76 0.17 -2.61 115.15 116.19 4trx h HIS 43 Ca -0.19 -0.07 0.00 0.00 -2.20 0.00 0.00 60.37 57.91 4trx h HIS 43 Cb 2.02 -0.05 0.00 0.00 1.55 0.00 0.00 27.41 30.94 4trx h HIS 43 CO 0.08 0.64 0.00 0.45 -1.30 0.00 0.00 177.93 177.80 4trx n SER 44 N -3.96 0.26 0.00 3.26 2.88 -1.21 -1.99 113.62 112.85 4trx n SER 44 Ca -0.02 0.56 0.10 0.00 -1.33 0.00 0.00 58.87 58.19 4trx n SER 44 Cb 0.53 -0.62 0.47 0.00 -0.75 0.00 0.00 64.21 63.84 4trx n SER 44 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 4trx n LEU 45 N -1.78 0.00 -0.36 2.46 4.77 -0.98 -3.24 117.00 117.86 4trx n LEU 45 Ca 0.03 0.43 0.08 0.00 -0.03 0.00 0.00 56.01 56.52 4trx n LEU 45 Cb 0.19 -0.43 0.25 0.00 -2.33 0.00 0.00 43.42 41.10 4trx n LEU 45 CO 0.16 -0.12 1.23 -1.28 -1.33 0.00 0.00 177.39 176.04 4trx h SER 46 N 0.00 0.91 0.00 -1.43 0.87 -1.58 -1.76 113.55 110.55 4trx h SER 46 Ca 0.00 0.06 -0.39 0.00 -1.23 0.00 0.00 61.79 60.23 4trx h SER 46 Cb 0.30 -0.12 -0.07 0.00 -0.44 0.00 0.00 62.40 62.07 4trx h SER 46 CO 0.00 0.46 -2.47 -0.62 -0.53 0.00 0.00 176.83 173.68 4trx n GLU 47 N -4.64 0.65 0.08 2.24 -0.58 -1.21 -4.55 120.64 112.63 4trx n GLU 47 Ca 0.20 0.14 -0.14 0.00 -0.42 0.00 0.00 57.16 56.94 4trx n GLU 47 Cb 0.39 -1.52 -0.07 0.00 -0.57 0.00 0.00 31.44 29.67 4trx n GLU 47 CO 0.00 0.00 0.00 -0.22 -0.48 0.00 0.00 177.13 176.43 4trx h LYS 48 N 0.00 -0.60 -4.36 3.49 3.64 -1.51 -3.34 116.57 113.89 4trx h LYS 48 Ca -0.57 0.04 -0.72 0.00 -1.27 0.00 0.00 60.65 58.12 4trx h LYS 48 Cb 1.91 0.14 -0.27 0.00 -0.41 0.00 0.00 32.23 33.59 4trx h LYS 48 CO -0.09 -0.40 -0.41 0.71 -2.27 0.00 0.00 179.45 177.00 4trx s TYR 49 N -5.88 3.35 -2.07 1.91 2.02 -0.67 -4.89 117.35 111.12 4trx s TYR 49 Ca -0.16 -1.55 0.25 0.00 -0.37 0.00 0.00 57.07 55.24 4trx s TYR 49 Cb 0.08 -3.21 0.41 0.00 -0.40 0.00 0.00 41.96 38.84 4trx s TYR 49 CO 0.63 -0.90 1.36 -1.13 -1.57 0.00 0.00 175.55 173.94 4trx n SER 50 N 4.97 1.69 -1.50 2.29 3.41 -1.26 -3.96 113.62 119.26 4trx n SER 50 Ca -0.10 -1.32 0.07 0.00 -0.26 0.00 0.00 58.87 57.26 4trx n SER 50 Cb 0.42 0.25 0.32 0.00 -0.26 0.00 0.00 64.21 64.94 4trx n SER 50 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 4trx n ASN 51 N -0.11 4.45 -3.85 4.04 5.15 -1.26 -4.90 115.26 118.78 4trx n ASN 51 Ca 0.12 -2.54 -0.11 0.00 -0.60 0.00 0.00 54.58 51.45 4trx n ASN 51 Cb 0.42 -0.58 -0.10 0.00 -0.53 0.00 0.00 39.78 39.00 4trx n ASN 51 CO 0.00 0.00 0.00 -0.69 1.40 0.00 0.00 177.26 177.97 4trx s VAL 52 N -2.07 0.08 0.08 3.44 1.01 -1.25 -4.69 120.40 116.99 4trx s VAL 52 Ca 0.44 -0.65 -0.02 0.00 0.00 0.00 0.00 61.98 61.75 4trx s VAL 52 Cb 0.31 -0.46 -0.05 0.00 0.00 0.00 0.00 36.38 36.18 4trx s VAL 52 CO 0.18 -0.36 0.26 -0.63 0.00 0.00 0.00 175.10 174.55 4trx s ILE 53 N -1.37 5.32 -0.05 2.22 1.09 -1.00 -4.93 121.20 122.49 4trx s ILE 53 Ca -0.15 -0.20 0.01 0.00 -1.10 0.00 0.00 60.65 59.21 4trx s ILE 53 Cb -0.07 -3.62 0.02 0.00 -1.06 0.00 0.00 42.46 37.74 4trx s ILE 53 CO 0.02 0.14 -0.03 -0.36 -0.10 0.00 0.00 174.94 174.61 4trx s PHE 54 N -1.52 0.66 0.49 3.97 0.08 -1.26 -2.50 117.98 117.89 4trx s PHE 54 Ca 0.36 -0.16 0.07 0.00 0.12 0.00 0.00 56.93 57.31 4trx s PHE 54 Cb -0.13 -0.64 0.01 0.00 -0.57 0.00 0.00 43.02 41.70 4trx s PHE 54 CO 0.25 -0.20 0.43 -0.51 -0.10 0.00 0.00 175.22 175.09 4trx s LEU 55 N 1.08 3.06 -0.25 -0.37 1.02 -0.24 0.12 118.68 123.10 4trx s LEU 55 Ca -0.09 -0.98 -0.02 0.00 0.02 0.00 0.00 54.13 53.06 4trx s LEU 55 Cb -0.14 -1.61 0.13 0.00 0.02 0.00 0.00 46.19 44.59 4trx s LEU 55 CO -0.01 -0.92 0.31 -0.70 0.02 0.00 0.00 176.35 175.06 4trx s GLU 56 N -4.24 0.31 -0.12 1.70 2.12 0.14 -2.67 118.70 115.93 4trx s GLU 56 Ca 0.43 0.18 -0.06 0.00 0.36 0.00 0.00 54.97 55.88 4trx s GLU 56 Cb -0.03 -0.70 -0.04 0.00 0.26 0.00 0.00 34.13 33.62 4trx s GLU 56 CO 0.26 -0.82 0.10 0.08 -0.54 0.00 0.00 175.26 174.34 4trx s VAL 57 N 2.43 5.20 -0.34 3.70 1.01 -0.97 -2.43 120.40 129.01 4trx s VAL 57 Ca 0.10 0.10 -0.12 0.00 0.00 0.00 0.00 61.98 62.06 4trx s VAL 57 Cb -0.15 -3.27 -0.01 0.00 0.00 0.00 0.00 36.38 32.96 4trx s VAL 57 CO -0.22 0.59 0.21 -0.62 0.00 0.00 0.00 175.10 175.06 4trx s ASP 58 N -0.81 5.84 0.00 3.32 2.15 -1.26 -2.49 116.67 123.43 4trx s ASP 58 Ca 0.13 -0.54 0.00 0.00 0.43 0.00 0.00 52.55 52.57 4trx s ASP 58 Cb -0.12 -2.08 0.00 0.00 -0.30 0.00 0.00 42.92 40.42 4trx s ASP 58 CO 0.03 -0.25 1.05 1.33 -0.17 0.00 0.00 175.17 177.16 4trx n VAL 59 N 5.05 1.05 0.00 1.11 0.24 -0.86 -1.78 118.33 123.14 4trx n VAL 59 Ca -0.13 -0.19 0.00 0.00 -2.04 0.00 0.00 64.34 61.98 4trx n VAL 59 Cb 0.49 -1.11 0.00 0.00 -1.47 0.00 0.00 33.84 31.75 4trx n VAL 59 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 4trx n ASP 60 N 1.21 0.44 -0.64 -1.34 2.03 -1.26 -4.66 116.55 112.32 4trx n ASP 60 Ca 0.00 0.00 0.08 0.00 0.52 0.00 0.00 54.79 55.39 4trx n ASP 60 Cb 0.34 0.00 0.07 0.00 -0.72 0.00 0.00 41.12 40.81 4trx n ASP 60 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 4trx n ASP 61 N -2.57 2.34 -0.95 1.67 2.03 -1.19 -4.41 116.55 113.47 4trx n ASP 61 Ca 0.00 -1.67 0.05 0.00 0.52 0.00 0.00 54.79 53.69 4trx n ASP 61 Cb 0.24 -0.01 0.08 0.00 -0.72 0.00 0.00 41.12 40.71 4trx n ASP 61 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 4trx n GLN 63 N -0.22 0.06 -0.03 0.00 10.64 -1.26 -0.10 117.38 126.47 4trx n GLN 63 Ca 0.10 0.48 -0.13 0.00 -1.83 0.00 0.00 57.00 55.62 4trx n GLN 63 Cb 0.90 -2.05 -0.09 0.00 -0.86 0.00 0.00 30.24 28.15 4trx n GLN 63 CO 0.00 0.00 0.00 0.38 -1.83 0.00 0.00 177.06 175.61 4trx h ASP 64 N 0.00 0.17 -0.51 2.61 2.03 -1.92 -1.86 116.42 116.94 4trx h ASP 64 Ca 0.00 -0.49 -0.08 0.00 -0.73 0.00 0.00 57.03 55.72 4trx h ASP 64 Cb 0.71 -0.05 -0.02 0.00 -0.83 0.00 0.00 39.33 39.14 4trx h ASP 64 CO 0.00 0.62 -0.01 0.58 -1.03 0.00 0.00 179.24 179.40 4trx h VAL 65 N -0.29 1.26 -0.48 4.15 2.07 -0.84 -2.67 116.25 119.45 4trx h VAL 65 Ca 0.01 -1.10 0.03 0.00 0.82 0.00 0.00 66.70 66.46 4trx h VAL 65 Cb 0.58 0.97 -0.04 0.00 -1.52 0.00 0.00 31.29 31.28 4trx h VAL 65 CO 0.02 0.39 0.26 0.00 0.02 0.00 0.00 177.57 178.26 4trx h ALA 66 N 0.93 0.62 0.00 1.67 0.00 -1.52 0.23 119.26 121.20 4trx h ALA 66 Ca 0.14 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.06 4trx h ALA 66 Cb 0.54 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.23 4trx h ALA 66 CO 0.03 -0.07 0.00 0.43 0.00 0.00 0.00 179.25 179.64 4trx n SER 67 N -4.86 0.44 0.07 0.00 7.64 -0.70 -1.35 113.62 114.86 4trx n SER 67 Ca 0.03 0.65 -0.08 0.00 1.01 0.00 0.00 58.87 60.49 4trx n SER 67 Cb 0.10 -0.73 -0.12 0.00 -1.01 0.00 0.00 64.21 62.45 4trx n SER 67 CO 0.00 0.00 0.00 -0.08 -3.01 0.00 0.00 175.04 171.95 4trx h GLU 68 N 0.00 0.03 -0.15 1.43 4.22 -0.20 -3.10 114.58 116.81 4trx h GLU 68 Ca 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 59.36 59.38 4trx h GLU 68 Cb 0.16 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.43 4trx h GLU 68 CO 0.00 1.02 0.00 0.00 -2.18 0.00 0.00 179.01 177.85 4trx n GLU 70 N 0.72 -5.13 -3.41 0.00 2.13 -0.97 -4.96 120.64 109.02 4trx n GLU 70 Ca 0.17 0.63 -0.28 0.00 0.66 0.00 0.00 57.16 58.34 4trx n GLU 70 Cb 0.44 -5.26 -0.03 0.00 0.27 0.00 0.00 31.44 26.86 4trx n GLU 70 CO 0.00 0.00 0.00 0.08 -0.41 0.00 0.00 177.13 176.80 4trx s VAL 71 N -3.60 5.06 -0.08 6.31 1.01 -1.19 -5.00 120.40 122.92 4trx s VAL 71 Ca 0.11 -0.05 0.20 0.00 0.00 0.00 0.00 61.98 62.23 4trx s VAL 71 Cb -0.05 -3.74 0.37 0.00 0.00 0.00 0.00 36.38 32.96 4trx s VAL 71 CO 0.81 -0.31 1.15 0.29 0.00 0.00 0.00 175.10 177.05 4trx n LYS 72 N -0.93 0.45 -3.63 2.72 5.02 -1.26 -4.87 118.16 115.67 4trx n LYS 72 Ca -0.02 -2.08 -0.06 0.00 -2.02 0.00 0.00 58.31 54.13 4trx n LYS 72 Cb 0.54 -0.22 -0.06 0.00 -0.02 0.00 0.00 35.03 35.28 4trx n LYS 72 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 4trx s THR 74 N -0.55 0.87 0.40 0.00 -4.23 -1.26 -4.06 115.64 106.81 4trx s THR 74 Ca 0.05 -1.40 -0.23 0.00 -1.18 0.00 0.00 61.69 58.93 4trx s THR 74 Cb -0.03 -1.08 -0.10 0.00 1.34 0.00 0.00 72.50 72.64 4trx s THR 74 CO -0.07 -0.42 1.00 -2.16 -0.54 0.00 0.00 174.62 172.42 4trx s PRO 75 N -2.19 4.22 -0.11 3.99 0.04 -1.26 -4.93 135.00 134.76 4trx s PRO 75 Ca -0.01 1.34 -0.00 0.00 0.04 0.00 0.00 61.00 62.37 4trx s PRO 75 Cb -0.07 -2.43 0.02 0.00 0.04 0.00 0.00 34.50 32.06 4trx s PRO 75 CO 0.01 -0.06 -0.08 0.99 0.04 0.00 0.00 177.00 177.89 4trx s THR 76 N -1.84 1.04 -0.14 1.26 2.01 0.17 -2.60 115.64 115.55 4trx s THR 76 Ca 0.59 -0.31 -0.12 0.00 0.31 0.00 0.00 61.69 62.16 4trx s THR 76 Cb -0.17 -1.05 -0.05 0.00 0.01 0.00 0.00 72.50 71.25 4trx s THR 76 CO 0.22 0.37 0.24 -0.36 -0.69 0.00 0.00 174.62 174.40 4trx s PHE 77 N 1.58 3.51 0.11 4.92 0.08 -0.98 -1.04 117.98 126.15 4trx s PHE 77 Ca 0.03 0.58 0.08 0.00 0.12 0.00 0.00 56.93 57.74 4trx s PHE 77 Cb -0.13 -2.22 -0.04 0.00 -0.57 0.00 0.00 43.02 40.07 4trx s PHE 77 CO -0.07 0.40 -0.21 -0.65 -0.10 0.00 0.00 175.22 174.60 4trx s GLN 78 N -0.06 1.15 -0.24 0.44 -0.21 -0.65 -1.84 119.66 118.25 4trx s GLN 78 Ca 0.15 -1.19 0.01 0.00 0.02 0.00 0.00 55.36 54.35 4trx s GLN 78 Cb -0.13 -1.40 0.04 0.00 1.00 0.00 0.00 33.01 32.52 4trx s GLN 78 CO 0.04 0.32 -0.10 -0.06 -2.12 0.00 0.00 175.29 173.37 4trx s PHE 79 N -1.24 3.10 -0.02 0.91 0.40 0.18 -0.82 117.98 120.50 4trx s PHE 79 Ca 0.07 -1.90 0.03 0.00 -0.60 0.00 0.00 56.93 54.53 4trx s PHE 79 Cb -0.10 -1.98 -0.03 0.00 0.51 0.00 0.00 43.02 41.42 4trx s PHE 79 CO 0.04 -0.81 -0.08 -0.06 0.70 0.00 0.00 175.22 175.01 4trx s PHE 80 N 1.22 2.86 -0.09 0.36 0.08 -0.43 -1.59 117.98 120.40 4trx s PHE 80 Ca -0.03 -0.05 -0.00 0.00 0.12 0.00 0.00 56.93 56.97 4trx s PHE 80 Cb -0.17 -1.63 0.02 0.00 -0.57 0.00 0.00 43.02 40.67 4trx s PHE 80 CO -0.06 0.33 -0.06 0.21 -0.10 0.00 0.00 175.22 175.54 4trx s LYS 81 N -1.17 1.32 0.00 0.44 2.20 0.90 -1.04 119.74 122.39 4trx s LYS 81 Ca 0.15 -0.19 0.00 0.00 -0.36 0.00 0.00 55.97 55.57 4trx s LYS 81 Cb -0.11 -1.38 0.00 0.00 -1.51 0.00 0.00 37.83 34.83 4trx s LYS 81 CO 0.05 -0.22 0.00 1.63 -0.36 0.00 0.00 175.35 176.45 4trx n LYS 82 N 4.76 -1.79 0.00 4.03 5.02 -1.26 0.44 118.16 129.36 4trx n LYS 82 Ca -0.14 0.33 0.00 0.00 -2.02 0.00 0.00 58.31 56.48 4trx n LYS 82 Cb 0.50 -4.27 0.00 0.00 -0.02 0.00 0.00 35.03 31.25 4trx n LYS 82 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 4trx n GLY 83 N 0.53 1.87 3.79 0.72 0.00 -1.26 -5.03 105.19 105.81 4trx n GLY 83 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 4trx n GLY 83 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 4trx s GLN 84 N -0.44 3.96 0.31 1.61 0.74 0.17 -5.03 119.66 120.99 4trx s GLN 84 Ca 0.00 0.10 -0.29 0.00 0.05 0.00 0.00 55.36 55.22 4trx s GLN 84 Cb 0.00 -3.31 -0.10 0.00 1.10 0.00 0.00 33.01 30.70 4trx s GLN 84 CO 0.00 0.49 1.18 0.21 -0.55 0.00 0.00 175.29 176.62 4trx s LYS 85 N -0.31 4.46 0.00 1.67 2.20 -1.26 -0.07 119.74 126.43 4trx s LYS 85 Ca 0.17 1.95 0.00 0.00 -0.36 0.00 0.00 55.97 57.73 4trx s LYS 85 Cb -0.14 -3.07 0.00 0.00 -1.51 0.00 0.00 37.83 33.11 4trx s LYS 85 CO 0.06 0.00 0.00 1.33 -0.36 0.00 0.00 175.35 176.38 4trx n VAL 86 N 0.89 0.00 -3.85 4.02 0.24 -0.62 -4.89 118.33 114.12 4trx n VAL 86 Ca 0.00 0.00 -0.12 0.00 -2.04 0.00 0.00 64.34 62.18 4trx n VAL 86 Cb 0.44 -0.25 -0.11 0.00 -1.47 0.00 0.00 33.84 32.46 4trx n VAL 86 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 4trx s GLY 87 N -1.50 -0.02 -0.29 7.63 0.00 -1.18 -5.02 107.32 106.94 4trx s GLY 87 Ca 0.00 0.08 -0.12 0.00 0.00 0.00 0.00 44.72 44.68 4trx s GLY 87 CO 0.00 -0.03 0.70 1.85 0.00 0.00 0.00 173.10 175.62 4trx s GLU 88 N -0.83 0.60 -0.10 2.90 -6.30 -1.26 0.49 118.70 114.20 4trx s GLU 88 Ca -0.09 1.31 -0.06 0.00 -2.50 0.00 0.00 54.97 53.63 4trx s GLU 88 Cb -0.05 0.59 0.04 0.00 0.00 0.00 0.00 34.13 34.70 4trx s GLU 88 CO 0.01 -0.17 0.24 -0.59 0.02 0.00 0.00 175.26 174.77 4trx s PHE 89 N 2.41 -0.30 0.29 5.30 -0.12 -0.77 -5.03 117.98 119.76 4trx s PHE 89 Ca -0.07 0.73 0.09 0.00 -0.05 0.00 0.00 56.93 57.62 4trx s PHE 89 Cb -0.09 0.06 -0.04 0.00 -0.63 0.00 0.00 43.02 42.32 4trx s PHE 89 CO -0.19 -0.20 0.08 -1.54 -0.05 0.00 0.00 175.22 173.32 4trx s SER 90 N 0.89 4.76 0.00 1.98 1.04 -1.26 -2.33 113.70 118.78 4trx s SER 90 Ca -0.06 -0.61 0.00 0.00 0.48 0.00 0.00 55.95 55.75 4trx s SER 90 Cb -0.08 -0.91 0.00 0.00 0.10 0.00 0.00 66.02 65.14 4trx s SER 90 CO -0.06 -0.10 0.00 0.61 0.98 0.00 0.00 173.24 174.68 4trx n GLY 91 N -1.03 4.30 3.57 7.32 0.00 -1.07 -4.96 105.19 113.33 4trx n GLY 91 Ca -0.06 -1.16 -0.20 0.00 0.00 0.00 0.00 46.02 44.60 4trx n GLY 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 4trx s ALA 92 N -0.82 1.00 -0.00 4.61 0.00 -1.26 -4.85 121.76 120.45 4trx s ALA 92 Ca 0.00 -1.56 0.01 0.00 0.00 0.00 0.00 51.96 50.40 4trx s ALA 92 Cb 0.00 -4.66 0.00 0.00 0.00 0.00 0.00 23.12 18.46 4trx s ALA 92 CO 0.00 -6.07 -0.02 1.21 0.00 0.00 0.00 175.76 170.88 4trx s ASN 93 N 8.28 0.32 -0.05 0.00 3.04 -1.26 -5.06 114.94 120.22 4trx s ASN 93 Ca 0.78 -0.05 -0.06 0.00 0.04 0.00 0.00 52.86 53.58 4trx s ASN 93 Cb -0.05 -0.05 -0.03 0.00 -1.54 0.00 0.00 41.25 39.58 4trx s ASN 93 CO 0.13 0.02 -0.13 0.29 -3.04 0.00 0.00 177.10 174.38 4trx n LYS 94 N 3.11 0.20 0.11 0.43 4.01 -1.26 -4.43 118.16 120.32 4trx n LYS 94 Ca -0.14 0.08 0.04 0.00 -0.51 0.00 0.00 58.31 57.79 4trx n LYS 94 Cb 0.58 -0.84 0.23 0.00 -0.51 0.00 0.00 35.03 34.50 4trx n LYS 94 CO 0.00 0.00 0.00 0.39 -1.11 0.00 0.00 177.40 176.68 4trx n GLU 95 N -3.66 0.06 -0.00 1.97 1.02 -1.26 -0.47 120.64 118.30 4trx n GLU 95 Ca -0.12 0.47 -0.20 0.00 -0.02 0.00 0.00 57.16 57.30 4trx n GLU 95 Cb 0.40 -1.95 -0.14 0.00 -0.02 0.00 0.00 31.44 29.73 4trx n GLU 95 CO 0.00 0.00 0.00 -0.22 1.18 0.00 0.00 177.13 178.09 4trx h LYS 96 N 0.00 0.20 -0.83 3.49 1.63 -2.00 -3.33 116.57 115.73 4trx h LYS 96 Ca 0.00 -0.35 0.20 0.00 -0.85 0.00 0.00 60.65 59.66 4trx h LYS 96 Cb 0.52 0.13 -0.14 0.00 -0.60 0.00 0.00 32.23 32.14 4trx h LYS 96 CO 0.00 1.17 0.06 -0.07 -3.45 0.00 0.00 179.45 177.16 4trx h LEU 97 N -0.49 -0.29 0.00 5.20 3.38 -0.98 0.27 115.31 122.40 4trx h LEU 97 Ca -0.22 0.21 0.00 0.00 0.09 0.00 0.00 57.88 57.96 4trx h LEU 97 Cb 1.58 0.35 0.00 0.00 0.09 0.00 0.00 40.66 42.68 4trx h LEU 97 CO 0.05 -0.20 0.00 1.21 0.09 0.00 0.00 178.44 179.59 4trx n GLU 98 N -5.34 0.00 -0.29 1.13 2.13 -1.22 -0.15 120.64 116.90 4trx n GLU 98 Ca 0.17 0.51 0.12 0.00 0.66 0.00 0.00 57.16 58.62 4trx n GLU 98 Cb 0.57 -1.36 0.28 0.00 0.27 0.00 0.00 31.44 31.19 4trx n GLU 98 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 4trx h ALA 99 N -1.79 1.27 -0.51 4.31 0.00 -1.56 0.39 119.26 121.36 4trx h ALA 99 Ca 0.00 0.20 0.08 0.00 0.00 0.00 0.00 54.91 55.19 4trx h ALA 99 Cb 0.00 0.27 -0.07 0.00 0.00 0.00 0.00 17.79 17.99 4trx h ALA 99 CO 0.00 -0.42 0.14 1.15 0.00 0.00 0.00 179.25 180.11 4trx h THR 100 N 0.26 0.75 -0.85 0.00 2.02 -0.09 0.18 112.91 115.19 4trx h THR 100 Ca 0.53 -0.10 0.01 0.00 0.77 0.00 0.00 66.41 67.63 4trx h THR 100 Cb 1.05 0.44 -0.04 0.00 -1.74 0.00 0.00 68.15 67.85 4trx h THR 100 CO -0.61 0.05 0.56 0.40 0.37 0.00 0.00 175.52 176.30 4trx h ILE 101 N 0.29 1.20 0.00 3.11 2.04 0.32 0.55 117.51 125.02 4trx h ILE 101 Ca 0.26 -0.39 0.00 0.00 1.00 0.00 0.00 64.86 65.73 4trx h ILE 101 Cb 0.32 -0.02 0.00 0.00 -0.74 0.00 0.00 36.82 36.38 4trx h ILE 101 CO -0.30 0.21 0.00 -3.20 0.00 0.00 0.00 178.15 174.85 4trx n ASN 102 N -4.41 0.45 -0.02 1.72 2.85 0.51 -0.40 115.26 115.95 4trx n ASN 102 Ca 0.10 0.67 -0.15 0.00 -0.11 0.00 0.00 54.58 55.08 4trx n ASN 102 Cb 0.04 -0.74 -0.10 0.00 1.24 0.00 0.00 39.78 40.21 4trx n ASN 102 CO 0.00 0.00 0.00 -0.08 -2.11 0.00 0.00 177.26 175.07 4trx h GLU 103 N 0.00 0.29 -0.02 1.20 4.81 0.15 -3.32 114.58 117.69 4trx h GLU 103 Ca 0.00 -0.27 0.00 0.00 -0.13 0.00 0.00 59.36 58.96 4trx h GLU 103 Cb 0.13 0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.57 4trx h GLU 103 CO 0.00 0.94 -0.32 1.28 -0.73 0.00 0.00 179.01 180.18 4trx n LEU 104 N -4.42 2.25 0.00 1.64 4.77 -0.89 -5.12 117.00 115.23 4trx n LEU 104 Ca -0.09 -0.83 0.00 0.00 -0.03 0.00 0.00 56.01 55.06 4trx n LEU 104 Cb 0.53 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.62 4trx n LEU 104 CO 0.42 0.40 0.19 0.55 -1.33 0.00 0.00 177.39 177.62