#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 1.50 -3.82 2.03 0.31 -1.26 -4.64 118.33 112.45 4trx n VAL 2 Ca 0.00 -0.25 -0.24 0.00 -0.01 0.00 0.00 64.34 63.83 4trx n VAL 2 Cb 0.00 -0.94 -0.17 0.00 -0.91 0.00 0.00 33.84 31.81 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 -3.63 0.92 0.21 5.55 2.47 -0.19 -4.97 119.74 120.09 4trx s LYS 3 Ca 0.68 -0.01 -0.27 0.00 -1.56 0.00 0.00 55.97 54.80 4trx s LYS 3 Cb -0.29 -1.17 -0.09 0.00 -1.46 0.00 0.00 37.83 34.82 4trx s LYS 3 CO 0.56 -0.29 0.86 -1.14 0.16 0.00 0.00 175.35 175.50 4trx s GLN 4 N 1.87 4.69 0.56 4.03 0.74 -1.26 -1.81 119.66 128.48 4trx s GLN 4 Ca 0.05 1.30 -0.03 0.00 0.05 0.00 0.00 55.36 56.74 4trx s GLN 4 Cb -0.12 -3.23 0.02 0.00 1.10 0.00 0.00 33.01 30.77 4trx s GLN 4 CO -0.06 0.53 0.82 0.42 -0.55 0.00 0.00 175.29 176.45 4trx s ILE 5 N -1.20 3.28 0.00 -2.34 -1.09 -1.21 -4.94 121.20 113.70 4trx s ILE 5 Ca 0.39 -0.34 0.00 0.00 -2.23 0.00 0.00 60.65 58.47 4trx s ILE 5 Cb -0.24 -3.28 0.00 0.00 -1.58 0.00 0.00 42.46 37.36 4trx s ILE 5 CO 0.28 -0.24 0.00 1.21 -1.23 0.00 0.00 174.94 174.97 4trx n GLU 6 N -2.44 0.00 -2.23 2.79 2.13 -1.26 -4.84 120.64 114.79 4trx n GLU 6 Ca 0.05 0.00 -0.04 0.00 0.66 0.00 0.00 57.16 57.83 4trx n GLU 6 Cb 0.59 -0.48 -0.01 0.00 0.27 0.00 0.00 31.44 31.80 4trx n GLU 6 CO 0.00 0.00 0.00 -1.13 -0.41 0.00 0.00 177.13 175.59 4trx n SER 7 N -2.94 -0.28 0.02 4.31 3.41 -1.26 -4.61 113.62 112.28 4trx n SER 7 Ca 0.00 -1.46 -0.13 0.00 -0.26 0.00 0.00 58.87 57.03 4trx n SER 7 Cb 0.46 0.54 -0.09 0.00 -0.26 0.00 0.00 64.21 64.86 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 -0.08 -1.27 4.33 3.64 -1.94 -2.41 116.57 118.83 4trx h LYS 8 Ca -0.06 0.01 0.37 0.00 -1.27 0.00 0.00 60.65 59.70 4trx h LYS 8 Cb 0.28 0.02 -0.09 0.00 -0.41 0.00 0.00 32.23 32.03 4trx h LYS 8 CO 0.08 0.33 0.87 1.15 -2.27 0.00 0.00 179.45 179.62 4trx h THR 9 N -0.51 0.32 0.03 1.00 2.02 -2.01 0.71 112.91 114.48 4trx h THR 9 Ca -0.01 -0.05 -0.00 0.00 0.77 0.00 0.00 66.41 67.12 4trx h THR 9 Cb 0.45 0.17 0.00 0.00 -1.74 0.00 0.00 68.15 67.03 4trx h THR 9 CO 0.01 0.02 -0.01 0.00 0.37 0.00 0.00 175.52 175.91 4trx h ALA 10 N 1.47 -0.04 -1.19 6.16 0.00 -1.93 -2.97 119.26 120.76 4trx h ALA 10 Ca 0.68 -0.35 0.35 0.00 0.00 0.00 0.00 54.91 55.58 4trx h ALA 10 Cb 2.31 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 20.07 4trx h ALA 10 CO -0.20 -0.10 1.03 0.35 0.00 0.00 0.00 179.25 180.34 4trx h PHE 11 N -0.88 0.00 0.03 0.00 3.57 -0.37 0.34 116.94 119.64 4trx h PHE 11 Ca -0.00 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.49 4trx h PHE 11 Cb 0.72 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.46 4trx h PHE 11 CO 0.18 0.00 -0.01 1.96 -2.23 0.00 0.00 178.31 178.21 4trx h GLN 12 N 0.00 -0.04 -0.23 1.11 4.20 -1.39 -3.14 115.11 115.61 4trx h GLN 12 Ca 0.57 0.00 0.07 0.00 0.06 0.00 0.00 58.65 59.34 4trx h GLN 12 Cb 2.62 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 30.40 4trx h GLN 12 CO -0.01 -0.03 0.43 1.05 -0.67 0.00 0.00 178.83 179.60 4trx h GLU 13 N -0.24 0.00 -0.06 1.46 -0.00 -1.17 0.91 114.58 115.47 4trx h GLU 13 Ca -0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 59.36 59.33 4trx h GLU 13 Cb 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 28.75 28.78 4trx h GLU 13 CO 0.01 0.00 -0.07 0.00 -0.00 0.00 0.00 179.01 178.94 4trx h ALA 14 N 1.36 0.09 0.00 1.06 0.00 -1.06 0.13 119.26 120.85 4trx h ALA 14 Ca 0.11 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.73 4trx h ALA 14 Cb 0.96 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.73 4trx h ALA 14 CO -0.00 -0.09 0.00 1.28 0.00 0.00 0.00 179.25 180.44 4trx n LEU 15 N -4.71 0.63 -0.04 0.00 4.77 0.24 -0.50 117.00 117.39 4trx n LEU 15 Ca -0.07 0.67 -0.07 0.00 -0.03 0.00 0.00 56.01 56.50 4trx n LEU 15 Cb 0.31 -0.60 -0.14 0.00 -2.33 0.00 0.00 43.42 40.66 4trx n LEU 15 CO 0.36 -0.59 -0.70 -0.67 -1.33 0.00 0.00 177.39 174.46 4trx n ASP 16 N -2.21 0.56 -1.12 -1.43 -0.08 -0.74 -4.03 116.55 107.50 4trx n ASP 16 Ca 0.02 0.26 0.12 0.00 -1.51 0.00 0.00 54.79 53.68 4trx n ASP 16 Cb 0.21 0.39 0.19 0.00 2.34 0.00 0.00 41.12 44.24 4trx n ASP 16 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 4trx n ALA 17 N -2.58 2.43 0.63 -1.67 0.00 0.45 -4.10 120.51 115.66 4trx n ALA 17 Ca -0.20 -0.93 0.12 0.00 0.00 0.00 0.00 53.44 52.43 4trx n ALA 17 Cb 1.04 -0.86 0.26 0.00 0.00 0.00 0.00 19.45 19.89 4trx n ALA 17 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 4trx n ALA 18 N 1.48 2.74 0.00 0.00 0.00 0.34 -5.01 120.51 120.05 4trx n ALA 18 Ca 0.18 -0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.44 4trx n ALA 18 Cb 0.61 -1.27 0.00 0.00 0.00 0.00 0.00 19.45 18.79 4trx n ALA 18 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 4trx n GLY 19 N 1.34 1.42 0.00 0.00 0.00 -1.26 -4.33 105.19 102.36 4trx n GLY 19 Ca 0.04 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.48 4trx n GLY 19 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 4trx n ASP 20 N 5.88 0.00 -3.96 1.61 5.68 -1.26 -4.58 116.55 119.92 4trx n ASP 20 Ca 0.00 0.00 -0.36 0.00 -0.50 0.00 0.00 54.79 53.93 4trx n ASP 20 Cb 0.00 0.00 0.04 0.00 -1.14 0.00 0.00 41.12 40.02 4trx n ASP 20 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 4trx n LYS 21 N -0.25 0.00 -1.60 0.11 4.01 -1.26 -4.32 118.16 114.85 4trx n LYS 21 Ca 0.00 0.00 -0.48 0.00 -0.51 0.00 0.00 58.31 57.32 4trx n LYS 21 Cb 0.00 -0.99 -0.04 0.00 -0.51 0.00 0.00 35.03 33.49 4trx n LYS 21 CO 0.00 0.00 0.00 -0.11 -1.11 0.00 0.00 177.40 176.18 4trx n LEU 22 N 3.47 1.88 -3.91 -0.35 7.94 -1.26 -4.76 117.00 120.00 4trx n LEU 22 Ca -0.02 1.14 -0.30 0.00 -1.11 0.00 0.00 56.01 55.72 4trx n LEU 22 Cb 0.56 -1.26 -0.14 0.00 0.53 0.00 0.00 43.42 43.10 4trx n LEU 22 CO 0.53 -1.11 -0.24 -0.69 -1.11 0.00 0.00 177.39 174.76 4trx s VAL 23 N -0.13 2.18 -0.26 1.96 1.01 -0.89 -1.46 120.40 122.81 4trx s VAL 23 Ca 0.73 -2.80 -0.13 0.00 0.00 0.00 0.00 61.98 59.78 4trx s VAL 23 Cb -0.81 -2.55 -0.04 0.00 0.00 0.00 0.00 36.38 32.98 4trx s VAL 23 CO 0.51 -0.76 0.27 -0.69 0.00 0.00 0.00 175.10 174.44 4trx s VAL 24 N 0.26 5.26 0.20 2.92 1.01 -1.05 -0.21 120.40 128.78 4trx s VAL 24 Ca 0.15 0.37 -0.01 0.00 0.00 0.00 0.00 61.98 62.50 4trx s VAL 24 Cb -0.23 -3.61 -0.04 0.00 0.00 0.00 0.00 36.38 32.50 4trx s VAL 24 CO -0.04 0.23 0.38 -0.69 0.00 0.00 0.00 175.10 174.99 4trx s VAL 25 N 1.73 5.21 -0.50 2.92 1.01 0.73 -2.58 120.40 128.92 4trx s VAL 25 Ca 0.11 -0.36 0.03 0.00 0.00 0.00 0.00 61.98 61.77 4trx s VAL 25 Cb -0.15 -3.73 0.13 0.00 0.00 0.00 0.00 36.38 32.63 4trx s VAL 25 CO 0.09 -0.16 0.27 -0.62 0.00 0.00 0.00 175.10 174.68 4trx s ASP 26 N -3.13 4.07 -0.73 3.32 2.15 -0.75 -2.00 116.67 119.59 4trx s ASP 26 Ca 0.38 -2.93 -0.27 0.00 0.43 0.00 0.00 52.55 50.17 4trx s ASP 26 Cb -0.11 -1.41 0.02 0.00 -0.30 0.00 0.00 42.92 41.12 4trx s ASP 26 CO 0.29 -0.23 1.44 -0.36 -0.17 0.00 0.00 175.17 176.13 4trx s PHE 27 N -0.12 2.14 0.35 -5.34 0.08 -0.23 -2.26 117.98 112.60 4trx s PHE 27 Ca 0.18 0.12 -0.01 0.00 0.12 0.00 0.00 56.93 57.34 4trx s PHE 27 Cb -0.24 -4.50 0.00 0.00 -0.57 0.00 0.00 43.02 37.72 4trx s PHE 27 CO -0.01 -2.12 0.46 -1.54 -0.10 0.00 0.00 175.22 171.91 4trx s SER 28 N 4.90 1.12 -0.11 1.36 1.04 -1.02 -0.65 113.70 120.34 4trx s SER 28 Ca 0.44 -1.56 -0.05 0.00 0.48 0.00 0.00 55.95 55.26 4trx s SER 28 Cb -0.09 0.67 -0.04 0.00 0.10 0.00 0.00 66.02 66.66 4trx s SER 28 CO 0.15 -1.30 0.07 0.00 0.98 0.00 0.00 173.24 173.13 4trx s ALA 29 N -2.98 3.55 -0.21 5.32 0.00 -1.26 -2.31 121.76 123.86 4trx s ALA 29 Ca 0.32 -0.73 -0.15 0.00 0.00 0.00 0.00 51.96 51.40 4trx s ALA 29 Cb -0.00 -1.74 -0.19 0.00 0.00 0.00 0.00 23.12 21.19 4trx s ALA 29 CO 0.22 0.55 0.09 -2.37 0.00 0.00 0.00 175.76 174.26 4trx n THR 30 N 2.24 1.58 -0.17 0.00 5.66 -1.26 -3.85 114.28 118.48 4trx n THR 30 Ca -0.19 -0.28 -0.01 0.00 -3.05 0.00 0.00 64.05 60.52 4trx n THR 30 Cb 0.54 -1.90 0.08 0.00 -1.55 0.00 0.00 70.33 67.50 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 -0.70 0.13 -2.18 1.09 5.08 -2.02 -3.43 115.95 113.93 4trx h TRP 31 Ca -0.46 0.03 -0.42 0.00 1.08 0.00 0.00 58.89 59.12 4trx h TRP 31 Cb 1.57 0.02 0.22 0.00 -3.00 0.00 0.00 29.16 27.97 4trx h TRP 31 CO 0.05 -0.04 -1.07 0.00 -1.28 0.00 0.00 178.44 176.10 4trx n GLY 33 N 2.18 -0.39 0.40 0.00 0.00 -1.26 -4.19 105.19 101.92 4trx n GLY 33 Ca 0.01 0.00 0.19 0.00 0.00 0.00 0.00 46.02 46.22 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 0.00 0.06 1.61 0.11 -1.97 0.14 132.00 131.95 4trx h PRO 34 Ca 0.00 0.00 -0.20 0.00 0.11 0.00 0.00 66.00 65.91 4trx h PRO 34 Cb 0.00 0.00 0.02 0.00 0.11 0.00 0.00 31.00 31.13 4trx h PRO 34 CO 0.00 0.00 -0.81 0.00 -0.21 0.00 0.00 178.00 176.98 4trx n LYS 36 N -4.09 0.52 0.15 0.00 0.00 0.32 -2.88 118.16 112.19 4trx n LYS 36 Ca -0.12 -0.07 0.13 0.00 0.00 0.00 0.00 58.31 58.25 4trx n LYS 36 Cb 0.79 -1.50 0.46 0.00 0.00 0.00 0.00 35.03 34.78 4trx n LYS 36 CO 0.00 0.00 0.00 1.98 0.00 0.00 0.00 177.40 179.38 4trx h MET 37 N 0.18 0.00 -0.17 1.64 4.05 -1.03 -2.47 114.93 117.12 4trx h MET 37 Ca 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 4trx h MET 37 Cb 0.30 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.10 4trx h MET 37 CO 0.00 0.00 0.00 -0.89 0.23 0.00 0.00 176.91 176.25 4trx n ILE 38 N -2.45 0.20 -0.09 1.77 2.08 -1.14 -4.33 119.36 115.40 4trx n ILE 38 Ca 0.03 -0.52 -0.12 0.00 0.56 0.00 0.00 62.75 62.70 4trx n ILE 38 Cb 0.33 1.02 -0.04 0.00 -0.75 0.00 0.00 39.64 40.20 4trx n ILE 38 CO 0.00 0.00 0.00 0.50 0.56 0.00 0.00 176.55 177.61 4trx h LYS 39 N 3.94 0.53 0.00 0.38 3.64 -1.60 -2.76 116.57 120.70 4trx h LYS 39 Ca 0.00 -0.20 0.00 0.00 -1.27 0.00 0.00 60.65 59.18 4trx h LYS 39 Cb 0.85 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.64 4trx h LYS 39 CO 0.00 0.73 0.05 -2.30 -2.27 0.00 0.00 179.45 175.66 4trx n PRO 40 N -4.52 0.00 -0.13 1.90 -0.02 -1.26 0.17 135.00 131.13 4trx n PRO 40 Ca -0.03 0.16 -0.25 0.00 -2.02 0.00 0.00 63.50 61.36 4trx n PRO 40 Cb 0.30 -1.55 -0.11 0.00 -0.02 0.00 0.00 33.50 32.13 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 -1.09 0.07 -0.09 6.00 3.01 -1.05 -4.09 117.46 120.23 4trx n PHE 41 Ca 0.00 0.02 -0.17 0.00 1.01 0.00 0.00 57.45 58.31 4trx n PHE 41 Cb 0.05 -1.01 -0.11 0.00 -0.01 0.00 0.00 39.48 38.40 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 -0.59 0.00 0.00 1.38 3.57 -0.84 -3.32 116.94 117.14 4trx h PHE 42 Ca -0.64 0.00 0.00 0.00 3.53 0.00 0.00 57.97 60.86 4trx h PHE 42 Cb 1.72 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.46 4trx h PHE 42 CO -0.03 1.17 0.07 1.58 -2.23 0.00 0.00 178.31 178.86 4trx n HIS 43 N -4.53 0.12 0.67 0.41 -0.00 0.44 -0.54 115.22 111.79 4trx n HIS 43 Ca -0.21 0.06 0.13 0.00 0.46 0.00 0.00 57.72 58.16 4trx n HIS 43 Cb 0.55 -0.54 0.30 0.00 -0.12 0.00 0.00 29.99 30.18 4trx n HIS 43 CO 0.00 0.00 0.00 -1.13 0.46 0.00 0.00 176.34 175.67 4trx n SER 44 N -1.58 0.65 0.00 0.26 3.41 -1.24 -3.33 113.62 111.79 4trx n SER 44 Ca -0.00 0.26 0.14 0.00 -0.26 0.00 0.00 58.87 59.01 4trx n SER 44 Cb 0.07 -0.20 0.69 0.00 -0.26 0.00 0.00 64.21 64.51 4trx n SER 44 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 4trx n LEU 45 N -2.04 0.00 0.22 1.04 4.77 0.30 -3.24 117.00 118.05 4trx n LEU 45 Ca 0.05 0.31 0.08 0.00 -0.03 0.00 0.00 56.01 56.41 4trx n LEU 45 Cb 0.42 -0.31 0.51 0.00 -2.33 0.00 0.00 43.42 41.71 4trx n LEU 45 CO 0.33 -0.02 0.83 -1.28 -1.33 0.00 0.00 177.39 175.92 4trx h SER 46 N 0.00 0.00 0.00 -1.43 0.87 -1.71 -2.68 113.55 108.59 4trx h SER 46 Ca 0.00 0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.56 4trx h SER 46 Cb 0.29 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.25 4trx h SER 46 CO 0.00 0.25 -1.95 -0.62 -0.53 0.00 0.00 176.83 173.98 4trx n GLU 47 N -3.78 0.63 0.00 2.24 1.02 -1.20 -2.22 120.64 117.33 4trx n GLU 47 Ca -0.01 -0.19 0.00 0.00 -0.02 0.00 0.00 57.16 56.94 4trx n GLU 47 Cb 0.35 -1.49 0.00 0.00 -0.02 0.00 0.00 31.44 30.28 4trx n GLU 47 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 4trx n LYS 48 N -2.23 0.00 -2.65 3.49 4.81 -1.14 -4.72 118.16 115.72 4trx n LYS 48 Ca -0.04 0.36 -0.43 0.00 -0.87 0.00 0.00 58.31 57.32 4trx n LYS 48 Cb 0.55 -0.85 -0.02 0.00 0.02 0.00 0.00 35.03 34.72 4trx n LYS 48 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 4trx s TYR 49 N -0.75 2.87 -0.66 5.64 2.02 -1.02 -4.85 117.35 120.60 4trx s TYR 49 Ca 0.00 0.69 0.23 0.00 -0.37 0.00 0.00 57.07 57.62 4trx s TYR 49 Cb 0.00 -4.26 -0.00 0.00 -0.40 0.00 0.00 41.96 37.30 4trx s TYR 49 CO 0.00 -1.18 0.99 -1.13 -1.57 0.00 0.00 175.55 172.65 4trx n SER 50 N 7.59 0.62 0.08 2.29 3.41 -1.26 -4.04 113.62 122.32 4trx n SER 50 Ca 0.11 -0.34 0.12 0.00 -0.26 0.00 0.00 58.87 58.49 4trx n SER 50 Cb 0.49 0.89 0.02 0.00 -0.26 0.00 0.00 64.21 65.35 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 -1.87 0.74 -4.89 4.04 5.15 -1.26 -4.88 115.26 112.29 4trx n ASN 51 Ca 0.02 0.21 -0.32 0.00 -0.60 0.00 0.00 54.58 53.89 4trx n ASN 51 Cb 0.42 0.54 -0.05 0.00 -0.53 0.00 0.00 39.78 40.16 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 -3.32 5.14 -0.09 3.44 1.01 -1.26 -4.67 120.40 120.65 4trx s VAL 52 Ca 0.01 0.12 -0.06 0.00 0.00 0.00 0.00 61.98 62.06 4trx s VAL 52 Cb 0.11 -3.62 -0.04 0.00 0.00 0.00 0.00 36.38 32.83 4trx s VAL 52 CO 0.79 0.06 0.14 -0.63 0.00 0.00 0.00 175.10 175.46 4trx s ILE 53 N -1.64 5.42 -0.04 2.22 1.01 -0.54 -4.86 121.20 122.76 4trx s ILE 53 Ca 0.41 0.08 0.03 0.00 0.00 0.00 0.00 60.65 61.17 4trx s ILE 53 Cb -0.12 -3.40 0.00 0.00 0.01 0.00 0.00 42.46 38.95 4trx s ILE 53 CO 0.23 0.54 -0.12 -0.36 0.00 0.00 0.00 174.94 175.23 4trx s PHE 54 N -1.10 1.33 0.20 3.97 0.08 -1.26 -2.53 117.98 118.67 4trx s PHE 54 Ca 0.18 -0.40 0.08 0.00 0.12 0.00 0.00 56.93 56.91 4trx s PHE 54 Cb -0.12 -0.94 -0.05 0.00 -0.57 0.00 0.00 43.02 41.34 4trx s PHE 54 CO 0.08 -0.18 -0.16 -0.51 -0.10 0.00 0.00 175.22 174.36 4trx s LEU 55 N 0.31 2.53 -0.19 -0.37 1.02 -1.06 -1.03 118.68 119.89 4trx s LEU 55 Ca -0.07 -0.98 -0.03 0.00 0.02 0.00 0.00 54.13 53.06 4trx s LEU 55 Cb -0.12 -0.73 0.06 0.00 0.02 0.00 0.00 46.19 45.43 4trx s LEU 55 CO 0.02 -0.13 0.05 -0.70 0.02 0.00 0.00 176.35 175.61 4trx s GLU 56 N -3.44 0.50 -0.06 1.70 2.12 -0.75 -1.81 118.70 116.97 4trx s GLU 56 Ca 0.21 -0.34 -0.14 0.00 0.36 0.00 0.00 54.97 55.06 4trx s GLU 56 Cb -0.02 -2.04 -0.05 0.00 0.26 0.00 0.00 34.13 32.28 4trx s GLU 56 CO 0.07 -0.65 0.36 0.08 -0.54 0.00 0.00 175.26 174.58 4trx s VAL 57 N 1.93 5.16 -0.30 3.70 1.01 -0.96 -3.32 120.40 127.62 4trx s VAL 57 Ca -0.00 0.72 -0.13 0.00 0.00 0.00 0.00 61.98 62.57 4trx s VAL 57 Cb -0.17 -3.67 -0.03 0.00 0.00 0.00 0.00 36.38 32.51 4trx s VAL 57 CO -0.08 0.52 0.26 -0.62 0.00 0.00 0.00 175.10 175.18 4trx s ASP 58 N -0.57 6.10 0.00 3.32 2.15 -1.26 -2.44 116.67 123.96 4trx s ASP 58 Ca 0.21 -0.08 0.00 0.00 0.43 0.00 0.00 52.55 53.12 4trx s ASP 58 Cb -0.15 -2.15 0.00 0.00 -0.30 0.00 0.00 42.92 40.32 4trx s ASP 58 CO 0.10 -0.16 0.60 1.33 -0.17 0.00 0.00 175.17 176.87 4trx n VAL 59 N 5.11 0.46 0.00 1.11 0.24 -0.98 -1.36 118.33 122.92 4trx n VAL 59 Ca -0.12 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.18 4trx n VAL 59 Cb 0.51 -0.68 0.00 0.00 -1.47 0.00 0.00 33.84 32.20 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 0.45 0.90 -0.93 -1.34 2.03 -1.26 -4.57 116.55 111.83 4trx n ASP 60 Ca 0.00 0.00 0.11 0.00 0.52 0.00 0.00 54.79 55.42 4trx n ASP 60 Cb 0.30 0.00 0.13 0.00 -0.72 0.00 0.00 41.12 40.83 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 -2.47 2.99 -1.84 1.67 2.03 -1.19 -4.39 116.55 113.36 4trx n ASP 61 Ca 0.00 -1.91 0.01 0.00 0.52 0.00 0.00 54.79 53.41 4trx n ASP 61 Cb 0.27 -0.10 0.02 0.00 -0.72 0.00 0.00 41.12 40.59 4trx n ASP 61 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 4trx h GLN 63 N 1.26 0.00 -0.02 0.00 3.07 -1.76 0.23 115.11 117.89 4trx h GLN 63 Ca -0.27 0.00 -0.05 0.00 0.09 0.00 0.00 58.65 58.42 4trx h GLN 63 Cb 1.64 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 29.19 4trx h GLN 63 CO 0.05 0.00 -0.21 0.38 0.09 0.00 0.00 178.83 179.14 4trx h ASP 64 N 0.00 0.03 0.24 0.06 2.03 -1.91 -1.06 116.42 115.80 4trx h ASP 64 Ca 0.00 -0.01 -0.35 0.00 -0.73 0.00 0.00 57.03 55.95 4trx h ASP 64 Cb 0.39 -0.01 0.00 0.00 -0.83 0.00 0.00 39.33 38.89 4trx h ASP 64 CO 0.00 0.24 -1.75 0.58 -1.03 0.00 0.00 179.24 177.28 4trx h VAL 65 N 0.03 0.93 -0.49 4.15 2.07 -0.91 -3.26 116.25 118.76 4trx h VAL 65 Ca 0.00 -2.54 0.02 0.00 0.82 0.00 0.00 66.70 65.00 4trx h VAL 65 Cb 0.39 2.72 -0.03 0.00 -1.52 0.00 0.00 31.29 32.85 4trx h VAL 65 CO 0.03 0.85 0.30 0.00 0.02 0.00 0.00 177.57 178.77 4trx h ALA 66 N 0.20 0.63 0.00 1.67 0.00 -1.31 0.20 119.26 120.65 4trx h ALA 66 Ca -0.34 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.56 4trx h ALA 66 Cb 2.08 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 19.71 4trx h ALA 66 CO 0.16 0.01 0.00 0.45 0.00 0.00 0.00 179.25 179.88 4trx n SER 67 N -4.79 0.31 0.08 0.00 2.88 -0.43 -1.27 113.62 110.40 4trx n SER 67 Ca 0.03 0.60 -0.05 0.00 -1.33 0.00 0.00 58.87 58.12 4trx n SER 67 Cb 0.06 -0.66 -0.08 0.00 -0.75 0.00 0.00 64.21 62.78 4trx n SER 67 CO 0.00 0.00 0.00 -0.08 -1.23 0.00 0.00 175.04 173.73 4trx h GLU 68 N 0.00 0.00 -0.11 -1.46 4.81 -0.64 -3.09 114.58 114.09 4trx h GLU 68 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 4trx h GLU 68 Cb 0.18 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.56 4trx h GLU 68 CO 0.00 0.91 0.00 0.00 -0.73 0.00 0.00 179.01 179.19 4trx n GLU 70 N 1.06 -5.09 -3.35 0.00 1.02 -0.86 -4.96 120.64 108.46 4trx n GLU 70 Ca 0.16 0.60 -0.30 0.00 -0.02 0.00 0.00 57.16 57.60 4trx n GLU 70 Cb 0.53 -5.27 -0.04 0.00 -0.02 0.00 0.00 31.44 26.64 4trx n GLU 70 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 4trx s VAL 71 N -3.54 4.97 0.00 2.62 1.01 -1.19 -4.98 120.40 119.29 4trx s VAL 71 Ca 0.27 0.30 0.00 0.00 0.00 0.00 0.00 61.98 62.55 4trx s VAL 71 Cb -0.14 -3.67 0.00 0.00 0.00 0.00 0.00 36.38 32.57 4trx s VAL 71 CO 0.82 -0.20 0.90 0.29 0.00 0.00 0.00 175.10 176.91 4trx n LYS 72 N -0.54 0.00 -3.65 2.72 5.02 -1.26 -4.88 118.16 115.57 4trx n LYS 72 Ca -0.00 -0.83 -0.04 0.00 -2.02 0.00 0.00 58.31 55.41 4trx n LYS 72 Cb 0.53 -0.42 -0.06 0.00 -0.02 0.00 0.00 35.03 35.06 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 2.37 3.61 0.60 0.00 -4.23 -1.26 -4.08 115.64 112.64 4trx s THR 74 Ca -0.07 -1.36 -0.14 0.00 -1.18 0.00 0.00 61.69 58.94 4trx s THR 74 Cb -0.10 -2.77 -0.04 0.00 1.34 0.00 0.00 72.50 70.93 4trx s THR 74 CO -0.18 -0.03 1.03 -2.16 -0.54 0.00 0.00 174.62 172.74 4trx s PRO 75 N -2.69 3.51 -0.11 3.99 0.04 -1.26 -4.86 135.00 133.62 4trx s PRO 75 Ca 0.26 0.97 -0.02 0.00 0.04 0.00 0.00 61.00 62.25 4trx s PRO 75 Cb -0.10 -2.07 0.04 0.00 0.04 0.00 0.00 34.50 32.41 4trx s PRO 75 CO 0.17 -0.64 0.02 0.99 0.04 0.00 0.00 177.00 177.58 4trx s THR 76 N -2.80 0.37 -0.12 1.26 2.01 0.18 -2.59 115.64 113.95 4trx s THR 76 Ca 0.59 -0.08 -0.15 0.00 0.31 0.00 0.00 61.69 62.36 4trx s THR 76 Cb -0.12 -0.66 -0.05 0.00 0.01 0.00 0.00 72.50 71.67 4trx s THR 76 CO 0.43 0.09 0.37 -0.36 -0.69 0.00 0.00 174.62 174.46 4trx s PHE 77 N 1.96 3.52 0.11 4.92 0.08 -0.90 -1.06 117.98 126.61 4trx s PHE 77 Ca 0.03 0.76 0.08 0.00 0.12 0.00 0.00 56.93 57.92 4trx s PHE 77 Cb -0.14 -2.40 -0.04 0.00 -0.57 0.00 0.00 43.02 39.88 4trx s PHE 77 CO -0.06 0.29 -0.20 -0.65 -0.10 0.00 0.00 175.22 174.49 4trx s GLN 78 N 0.25 1.15 -0.15 0.44 -0.21 -0.85 -1.53 119.66 118.75 4trx s GLN 78 Ca 0.21 -1.20 0.01 0.00 0.02 0.00 0.00 55.36 54.40 4trx s GLN 78 Cb -0.14 -1.38 0.01 0.00 1.00 0.00 0.00 33.01 32.50 4trx s GLN 78 CO 0.08 0.31 -0.19 -0.06 -2.12 0.00 0.00 175.29 173.31 4trx s PHE 79 N -1.31 2.73 0.08 0.91 0.40 0.88 -0.19 117.98 121.47 4trx s PHE 79 Ca 0.08 -1.29 0.10 0.00 -0.60 0.00 0.00 56.93 55.21 4trx s PHE 79 Cb -0.09 -1.86 -0.03 0.00 0.51 0.00 0.00 43.02 41.54 4trx s PHE 79 CO 0.05 -0.60 -0.26 -0.06 0.70 0.00 0.00 175.22 175.04 4trx s PHE 80 N 0.91 2.25 -0.08 0.36 0.08 0.70 -2.02 117.98 120.18 4trx s PHE 80 Ca -0.04 -0.40 -0.03 0.00 0.12 0.00 0.00 56.93 56.58 4trx s PHE 80 Cb -0.15 -1.30 0.04 0.00 -0.57 0.00 0.00 43.02 41.05 4trx s PHE 80 CO -0.03 0.21 0.16 0.21 -0.10 0.00 0.00 175.22 175.67 4trx s LYS 81 N -1.57 0.08 0.00 0.44 2.20 0.67 -2.09 119.74 119.46 4trx s LYS 81 Ca 0.12 0.48 0.00 0.00 -0.36 0.00 0.00 55.97 56.21 4trx s LYS 81 Cb -0.10 -0.21 0.00 0.00 -1.51 0.00 0.00 37.83 36.01 4trx s LYS 81 CO 0.04 -0.23 0.00 1.17 -0.36 0.00 0.00 175.35 175.97 4trx n LYS 82 N 4.73 -1.48 0.00 4.03 0.00 -1.26 0.19 118.16 124.37 4trx n LYS 82 Ca -0.16 0.35 0.00 0.00 0.00 0.00 0.00 58.31 58.50 4trx n LYS 82 Cb 0.51 -4.72 0.00 0.00 0.00 0.00 0.00 35.03 30.82 4trx n LYS 82 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 4trx n GLY 83 N 0.23 1.04 3.09 3.14 0.00 -1.26 -5.01 105.19 106.42 4trx n GLY 83 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.40 1.59 0.00 1.61 0.74 0.13 -5.11 119.66 118.23 4trx s GLN 84 Ca 0.00 -0.52 -0.30 0.00 0.05 0.00 0.00 55.36 54.59 4trx s GLN 84 Cb 0.00 -1.39 -0.05 0.00 1.10 0.00 0.00 33.01 32.67 4trx s GLN 84 CO 0.00 0.19 1.30 0.21 -0.55 0.00 0.00 175.29 176.44 4trx s LYS 85 N 0.15 4.33 -0.02 1.67 2.20 -1.26 -0.24 119.74 126.58 4trx s LYS 85 Ca -0.05 1.85 0.03 0.00 -0.36 0.00 0.00 55.97 57.44 4trx s LYS 85 Cb -0.11 -3.50 -0.04 0.00 -1.51 0.00 0.00 37.83 32.66 4trx s LYS 85 CO 0.02 -0.47 0.03 1.33 -0.36 0.00 0.00 175.35 175.91 4trx n VAL 86 N 4.46 0.12 -3.87 4.02 0.24 -0.86 -4.95 118.33 117.49 4trx n VAL 86 Ca 0.12 -0.10 -0.11 0.00 -2.04 0.00 0.00 64.34 62.21 4trx n VAL 86 Cb 0.45 -0.37 -0.09 0.00 -1.47 0.00 0.00 33.84 32.35 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 -2.96 0.06 -0.30 7.63 0.00 -1.22 -5.03 107.32 105.50 4trx s GLY 87 Ca -0.01 -0.24 -0.14 0.00 0.00 0.00 0.00 44.72 44.32 4trx s GLY 87 CO 0.12 -0.39 0.89 -1.83 0.00 0.00 0.00 173.10 171.89 4trx s GLU 88 N -1.97 0.41 -0.14 2.90 -1.05 -1.26 -0.09 118.70 117.50 4trx s GLU 88 Ca -0.10 0.90 -0.10 0.00 -0.15 0.00 0.00 54.97 55.53 4trx s GLU 88 Cb -0.04 0.39 0.05 0.00 -0.44 0.00 0.00 34.13 34.09 4trx s GLU 88 CO -0.01 -0.12 0.36 -0.59 0.95 0.00 0.00 175.26 175.85 4trx s PHE 89 N 2.15 -0.47 0.52 4.83 -0.12 -0.58 -5.02 117.98 119.28 4trx s PHE 89 Ca -0.06 1.07 0.02 0.00 -0.05 0.00 0.00 56.93 57.92 4trx s PHE 89 Cb -0.06 0.18 0.00 0.00 -0.63 0.00 0.00 43.02 42.50 4trx s PHE 89 CO -0.17 -0.26 0.13 -1.54 -0.05 0.00 0.00 175.22 173.32 4trx s SER 90 N 0.90 4.29 0.00 1.98 1.04 -1.26 -2.12 113.70 118.53 4trx s SER 90 Ca -0.06 -1.53 0.00 0.00 0.48 0.00 0.00 55.95 54.85 4trx s SER 90 Cb -0.06 0.49 0.00 0.00 0.10 0.00 0.00 66.02 66.54 4trx s SER 90 CO -0.07 -0.93 0.00 0.61 0.98 0.00 0.00 173.24 173.83 4trx n GLY 91 N -1.42 3.26 3.49 7.32 0.00 -1.07 -4.90 105.19 111.88 4trx n GLY 91 Ca -0.14 -1.59 -0.13 0.00 0.00 0.00 0.00 46.02 44.16 4trx n GLY 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 4trx n ALA 92 N 0.17 0.43 -3.25 4.61 0.00 -1.26 -4.80 120.51 116.41 4trx n ALA 92 Ca 0.00 -1.52 -0.13 0.00 0.00 0.00 0.00 53.44 51.78 4trx n ALA 92 Cb 0.00 -2.85 -0.09 0.00 0.00 0.00 0.00 19.45 16.51 4trx n ALA 92 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 4trx s ASN 93 N 7.23 -0.30 0.00 0.00 3.04 -1.26 -5.05 114.94 118.61 4trx s ASN 93 Ca 0.85 0.42 0.00 0.00 0.04 0.00 0.00 52.86 54.17 4trx s ASN 93 Cb -0.20 0.53 0.00 0.00 -1.54 0.00 0.00 41.25 40.04 4trx s ASN 93 CO 0.18 -0.29 0.00 2.29 -3.04 0.00 0.00 177.10 176.24 4trx n LYS 94 N 2.07 0.00 0.15 0.43 -0.00 -1.26 -4.73 118.16 114.82 4trx n LYS 94 Ca -0.17 0.00 0.06 0.00 -0.00 0.00 0.00 58.31 58.19 4trx n LYS 94 Cb 0.57 -0.18 0.31 0.00 -0.00 0.00 0.00 35.03 35.73 4trx n LYS 94 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.40 175.49 4trx n GLU 95 N -2.17 0.08 0.08 -1.58 2.13 -1.26 0.64 120.64 118.57 4trx n GLU 95 Ca 0.00 0.54 -0.23 0.00 0.66 0.00 0.00 57.16 58.14 4trx n GLU 95 Cb 0.01 -2.08 -0.15 0.00 0.27 0.00 0.00 31.44 29.49 4trx n GLU 95 CO 0.00 0.00 0.00 -0.22 -0.41 0.00 0.00 177.13 176.50 4trx h LYS 96 N 0.00 0.40 -0.71 5.31 3.64 -2.00 -3.37 116.57 119.83 4trx h LYS 96 Ca 0.00 -0.68 0.08 0.00 -1.27 0.00 0.00 60.65 58.78 4trx h LYS 96 Cb 0.66 0.25 -0.11 0.00 -0.41 0.00 0.00 32.23 32.62 4trx h LYS 96 CO 0.00 1.31 -0.53 -0.07 -2.27 0.00 0.00 179.45 177.89 4trx h LEU 97 N 0.11 -1.87 -0.01 5.20 3.38 -0.08 0.26 115.31 122.30 4trx h LEU 97 Ca -0.32 0.28 0.00 0.00 0.09 0.00 0.00 57.88 57.93 4trx h LEU 97 Cb 2.10 0.82 -0.00 0.00 0.09 0.00 0.00 40.66 43.67 4trx h LEU 97 CO 0.19 -0.32 -0.01 -0.08 0.09 0.00 0.00 178.44 178.32 4trx h GLU 98 N -0.18 -0.00 -0.83 1.13 4.81 -1.72 0.44 114.58 118.22 4trx h GLU 98 Ca 0.15 0.00 0.13 0.00 -0.13 0.00 0.00 59.36 59.51 4trx h GLU 98 Cb 0.52 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 29.84 4trx h GLU 98 CO -0.78 -0.00 0.54 0.00 -0.73 0.00 0.00 179.01 178.05 4trx h ALA 99 N -0.99 1.87 -0.33 2.92 0.00 -1.63 -1.08 119.26 120.02 4trx h ALA 99 Ca 0.00 0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.93 4trx h ALA 99 Cb 0.00 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 4trx h ALA 99 CO -0.01 -0.08 0.19 1.15 0.00 0.00 0.00 179.25 180.51 4trx h THR 100 N 0.65 1.03 -0.99 0.00 2.02 0.32 -1.04 112.91 114.91 4trx h THR 100 Ca 0.41 -0.14 0.04 0.00 0.77 0.00 0.00 66.41 67.49 4trx h THR 100 Cb 0.66 0.60 -0.06 0.00 -1.74 0.00 0.00 68.15 67.62 4trx h THR 100 CO -0.17 0.07 0.65 0.40 0.37 0.00 0.00 175.52 176.84 4trx h ILE 101 N 0.40 1.16 0.00 3.11 5.03 0.88 0.63 117.51 128.72 4trx h ILE 101 Ca 0.13 -0.42 0.00 0.00 -0.12 0.00 0.00 64.86 64.45 4trx h ILE 101 Cb 0.00 -0.19 0.00 0.00 -3.03 0.00 0.00 36.82 33.61 4trx h ILE 101 CO -0.06 0.23 0.00 -3.20 -0.68 0.00 0.00 178.15 174.43 4trx n ASN 102 N -4.46 0.48 -0.04 1.72 2.85 -0.49 0.21 115.26 115.53 4trx n ASN 102 Ca 0.14 0.69 -0.13 0.00 -0.11 0.00 0.00 54.58 55.17 4trx n ASN 102 Cb 0.11 -0.77 -0.11 0.00 1.24 0.00 0.00 39.78 40.25 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 -0.00 -0.02 1.20 4.57 0.13 -3.33 114.58 117.12 4trx h GLU 103 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 4trx h GLU 103 Cb 0.09 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.68 4trx h GLU 103 CO 0.00 0.70 -0.30 1.28 -1.18 0.00 0.00 179.01 179.50 4trx n LEU 104 N -4.75 2.28 0.00 1.64 4.77 -0.91 -5.12 117.00 114.90 4trx n LEU 104 Ca -0.09 -0.84 0.00 0.00 -0.03 0.00 0.00 56.01 55.05 4trx n LEU 104 Cb 0.35 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.44 4trx n LEU 104 CO 0.33 0.41 0.07 0.55 -1.33 0.00 0.00 177.39 177.42