#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 4trx s VAL 2 N 0.00 3.80 -0.19 1.12 1.01 -1.25 -2.24 120.40 122.64 4trx s VAL 2 Ca 0.00 0.85 -0.05 0.00 0.00 0.00 0.00 61.98 62.78 4trx s VAL 2 Cb 0.00 -3.38 0.10 0.00 0.00 0.00 0.00 36.38 33.10 4trx s VAL 2 CO 0.00 -0.51 0.35 -0.75 0.00 0.00 0.00 175.10 174.20 4trx s LYS 3 N -4.08 0.28 -0.02 2.72 2.20 -0.13 -4.93 119.74 115.78 4trx s LYS 3 Ca 0.64 0.75 -0.27 0.00 -0.36 0.00 0.00 55.97 56.72 4trx s LYS 3 Cb -0.16 -0.12 -0.03 0.00 -1.51 0.00 0.00 37.83 36.01 4trx s LYS 3 CO 0.37 -0.41 0.87 -1.14 -0.36 0.00 0.00 175.35 174.68 4trx s GLN 4 N 2.52 4.52 0.56 4.03 0.74 -1.26 -1.05 119.66 129.72 4trx s GLN 4 Ca 0.04 1.21 -0.01 0.00 0.05 0.00 0.00 55.36 56.65 4trx s GLN 4 Cb -0.13 -3.45 0.03 0.00 1.10 0.00 0.00 33.01 30.55 4trx s GLN 4 CO -0.13 0.01 0.81 0.42 -0.55 0.00 0.00 175.29 175.85 4trx s ILE 5 N 0.87 3.06 0.00 -2.34 -1.09 -1.06 -4.94 121.20 115.71 4trx s ILE 5 Ca 0.46 -0.47 0.00 0.00 -2.23 0.00 0.00 60.65 58.41 4trx s ILE 5 Cb -0.20 -3.18 0.00 0.00 -1.58 0.00 0.00 42.46 37.50 4trx s ILE 5 CO 0.24 -0.14 0.00 -0.62 -1.23 0.00 0.00 174.94 173.19 4trx n GLU 6 N -2.40 0.00 -1.15 2.79 -0.58 -1.26 -4.62 120.64 113.42 4trx n GLU 6 Ca 0.06 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.80 4trx n GLU 6 Cb 0.59 -0.53 0.00 0.00 -0.57 0.00 0.00 31.44 30.93 4trx n GLU 6 CO 0.00 0.00 0.00 -1.13 -0.48 0.00 0.00 177.13 175.52 4trx n SER 7 N -2.66 0.00 -0.13 1.62 3.41 -1.26 -4.14 113.62 110.46 4trx n SER 7 Ca 0.00 -0.78 -0.12 0.00 -0.26 0.00 0.00 58.87 57.71 4trx n SER 7 Cb 0.37 0.00 -0.02 0.00 -0.26 0.00 0.00 64.21 64.30 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 0.82 -0.92 4.33 3.64 -1.94 -1.66 116.57 120.84 4trx h LYS 8 Ca 0.00 -0.36 0.22 0.00 -1.27 0.00 0.00 60.65 59.24 4trx h LYS 8 Cb 0.00 -0.02 -0.07 0.00 -0.41 0.00 0.00 32.23 31.73 4trx h LYS 8 CO 0.00 0.99 0.61 1.15 -2.27 0.00 0.00 179.45 179.93 4trx h THR 9 N 0.62 0.64 0.00 1.00 2.02 -2.01 -1.56 112.91 113.62 4trx h THR 9 Ca 0.09 -0.12 -0.00 0.00 0.77 0.00 0.00 66.41 67.14 4trx h THR 9 Cb 0.74 0.26 -0.00 0.00 -1.74 0.00 0.00 68.15 67.41 4trx h THR 9 CO 0.06 0.06 -0.02 0.00 0.37 0.00 0.00 175.52 175.99 4trx h ALA 10 N 1.60 0.00 -1.35 6.16 0.00 -1.89 -3.22 119.26 120.57 4trx h ALA 10 Ca 0.48 -0.48 0.39 0.00 0.00 0.00 0.00 54.91 55.30 4trx h ALA 10 Cb 1.29 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 19.03 4trx h ALA 10 CO -0.17 0.01 1.12 0.35 0.00 0.00 0.00 179.25 180.56 4trx h PHE 11 N -1.00 0.00 0.05 0.00 3.57 -0.34 0.33 116.94 119.55 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 0.95 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.69 4trx h PHE 11 CO 0.26 0.00 -0.02 1.96 -2.23 0.00 0.00 178.31 178.28 4trx h GLN 12 N 0.00 -0.07 -0.95 1.11 1.08 -1.46 -3.16 115.11 111.66 4trx h GLN 12 Ca 0.64 0.00 0.02 0.00 -1.45 0.00 0.00 58.65 57.87 4trx h GLN 12 Cb 2.87 0.02 -0.05 0.00 -0.05 0.00 0.00 27.48 30.27 4trx h GLN 12 CO -0.01 0.54 0.63 0.93 -0.95 0.00 0.00 178.83 179.97 4trx h GLU 13 N -0.90 1.21 -0.44 1.46 5.08 -0.45 -1.46 114.58 119.08 4trx h GLU 13 Ca -0.01 -0.07 0.04 0.00 -1.00 0.00 0.00 59.36 58.32 4trx h GLU 13 Cb 0.64 -0.27 -0.04 0.00 0.50 0.00 0.00 28.75 29.57 4trx h GLU 13 CO 0.01 0.80 0.19 0.00 -1.00 0.00 0.00 179.01 179.02 4trx h ALA 14 N 1.43 0.54 0.00 3.43 0.00 -1.09 1.17 119.26 124.74 4trx h ALA 14 Ca 0.37 0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.31 4trx h ALA 14 Cb -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.70 4trx h ALA 14 CO -0.10 -0.18 0.00 -0.07 0.00 0.00 0.00 179.25 178.91 4trx h LEU 15 N 0.39 0.00 0.00 0.00 3.38 -1.38 0.53 115.31 118.23 4trx h LEU 15 Ca 0.20 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.17 4trx h LEU 15 Cb 0.14 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.89 4trx h LEU 15 CO -0.16 0.00 -1.49 -0.67 0.09 0.00 0.00 178.44 176.21 4trx n ASP 16 N -2.52 0.41 -0.00 -0.43 -0.08 0.33 -4.11 116.55 110.14 4trx n ASP 16 Ca 0.02 0.07 0.10 0.00 -1.51 0.00 0.00 54.79 53.47 4trx n ASP 16 Cb 0.28 1.26 -0.13 0.00 2.34 0.00 0.00 41.12 44.87 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 -2.16 4.00 0.89 -1.67 0.00 0.38 -4.12 120.51 117.82 4trx n ALA 17 Ca -0.02 -0.56 0.11 0.00 0.00 0.00 0.00 53.44 52.98 4trx n ALA 17 Cb 0.54 -0.74 0.52 0.00 0.00 0.00 0.00 19.45 19.77 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 -1.76 2.10 0.00 0.00 0.00 0.14 -4.96 120.51 116.03 4trx n ALA 18 Ca 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 53.44 53.36 4trx n ALA 18 Cb 0.41 -1.38 0.00 0.00 0.00 0.00 0.00 19.45 18.48 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 0.85 1.83 0.00 0.00 0.00 -1.26 -4.05 105.19 102.56 4trx n GLY 19 Ca 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 7.55 0.00 -4.12 1.61 5.68 -1.26 -4.83 116.55 121.19 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 0.06 0.00 -1.14 0.00 0.00 41.12 40.04 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 -0.39 -0.05 -1.35 0.11 5.02 -1.26 -4.41 118.16 115.83 4trx n LYS 21 Ca 0.00 -0.00 -0.41 0.00 -2.02 0.00 0.00 58.31 55.87 4trx n LYS 21 Cb 0.00 -1.21 0.00 0.00 -0.02 0.00 0.00 35.03 33.80 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 2.27 -1.91 -3.58 -0.35 4.77 -1.26 -4.70 117.00 112.24 4trx n LEU 22 Ca 0.01 0.82 -0.29 0.00 -0.03 0.00 0.00 56.01 56.52 4trx n LEU 22 Cb 0.55 -0.96 -0.13 0.00 -2.33 0.00 0.00 43.42 40.54 4trx n LEU 22 CO 0.52 -3.82 -0.31 -0.69 -1.33 0.00 0.00 177.39 171.77 4trx s VAL 23 N -1.65 0.49 -0.24 4.08 1.01 -0.77 -2.02 120.40 121.30 4trx s VAL 23 Ca 0.61 -1.64 -0.13 0.00 0.00 0.00 0.00 61.98 60.83 4trx s VAL 23 Cb -0.60 -1.37 -0.05 0.00 0.00 0.00 0.00 36.38 34.36 4trx s VAL 23 CO 0.61 -0.86 0.25 -0.69 0.00 0.00 0.00 175.10 174.41 4trx s VAL 24 N 1.23 5.29 0.27 2.92 1.01 -1.03 -0.04 120.40 130.05 4trx s VAL 24 Ca 0.15 0.37 0.01 0.00 0.00 0.00 0.00 61.98 62.51 4trx s VAL 24 Cb -0.21 -3.59 -0.04 0.00 0.00 0.00 0.00 36.38 32.55 4trx s VAL 24 CO -0.11 0.29 0.45 -0.69 0.00 0.00 0.00 175.10 175.04 4trx s VAL 25 N 1.30 5.17 -0.47 2.92 1.01 0.86 -2.53 120.40 128.66 4trx s VAL 25 Ca 0.12 -0.54 0.03 0.00 0.00 0.00 0.00 61.98 61.58 4trx s VAL 25 Cb -0.14 -3.82 0.14 0.00 0.00 0.00 0.00 36.38 32.56 4trx s VAL 25 CO 0.07 -0.37 0.26 -0.62 0.00 0.00 0.00 175.10 174.44 4trx s ASP 26 N -3.71 3.74 -0.70 3.32 2.15 -0.60 -2.31 116.67 118.55 4trx s ASP 26 Ca 0.38 -2.80 -0.27 0.00 0.43 0.00 0.00 52.55 50.30 4trx s ASP 26 Cb -0.10 -1.15 0.01 0.00 -0.30 0.00 0.00 42.92 41.38 4trx s ASP 26 CO 0.32 -0.24 1.51 -0.36 -0.17 0.00 0.00 175.17 176.22 4trx s PHE 27 N 0.11 2.05 0.21 -5.34 0.08 0.09 -2.29 117.98 112.89 4trx s PHE 27 Ca 0.19 0.25 -0.00 0.00 0.12 0.00 0.00 56.93 57.49 4trx s PHE 27 Cb -0.22 -4.42 0.00 0.00 -0.57 0.00 0.00 43.02 37.81 4trx s PHE 27 CO -0.02 -2.16 0.27 0.45 -0.10 0.00 0.00 175.22 173.67 4trx n SER 28 N 10.69 -0.75 -4.63 1.36 2.88 -1.02 -0.79 113.62 121.35 4trx n SER 28 Ca 0.11 -2.19 -0.35 0.00 -1.33 0.00 0.00 58.87 55.11 4trx n SER 28 Cb 0.50 1.45 -0.10 0.00 -0.75 0.00 0.00 64.21 65.31 4trx n SER 28 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 4trx s ALA 29 N -2.40 3.44 -0.03 -1.46 0.00 -1.26 -2.56 121.76 117.49 4trx s ALA 29 Ca 0.19 -0.81 0.04 0.00 0.00 0.00 0.00 51.96 51.38 4trx s ALA 29 Cb -0.00 -2.04 -0.25 0.00 0.00 0.00 0.00 23.12 20.83 4trx s ALA 29 CO 0.14 0.03 0.72 0.00 0.00 0.00 0.00 175.76 176.64 4trx h THR 30 N 4.96 0.97 -0.09 0.00 1.03 -1.94 -3.34 112.91 114.49 4trx h THR 30 Ca -0.38 -2.72 -0.05 0.00 -0.01 0.00 0.00 66.41 63.25 4trx h THR 30 Cb 1.17 2.57 -0.00 0.00 -1.07 0.00 0.00 68.15 70.82 4trx h THR 30 CO 0.68 0.71 -0.13 4.11 -0.01 0.00 0.00 175.52 180.88 4trx h TRP 31 N 0.03 0.31 -2.57 0.00 5.08 -2.00 -3.45 115.95 113.35 4trx h TRP 31 Ca -0.28 -0.10 -0.47 0.00 1.08 0.00 0.00 58.89 59.12 4trx h TRP 31 Cb 2.00 -0.06 0.23 0.00 -3.00 0.00 0.00 29.16 28.32 4trx h TRP 31 CO 0.03 0.71 -0.93 0.00 -1.28 0.00 0.00 178.44 176.97 4trx n GLY 33 N 1.87 -0.50 0.34 0.00 0.00 -1.26 -3.94 105.19 101.70 4trx n GLY 33 Ca 0.02 -0.02 0.12 0.00 0.00 0.00 0.00 46.02 46.14 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 -0.06 0.00 0.08 1.61 0.11 -1.96 0.79 132.00 132.57 4trx h PRO 34 Ca 0.00 0.00 -0.28 0.00 0.11 0.00 0.00 66.00 65.83 4trx h PRO 34 Cb 0.06 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.15 4trx h PRO 34 CO 0.00 0.00 -1.45 0.00 -0.21 0.00 0.00 178.00 176.34 4trx n LYS 36 N -3.37 2.16 0.20 0.00 4.81 0.25 -3.86 118.16 118.34 4trx n LYS 36 Ca -0.13 -1.75 0.10 0.00 -0.87 0.00 0.00 58.31 55.65 4trx n LYS 36 Cb 1.02 -1.45 0.19 0.00 0.02 0.00 0.00 35.03 34.82 4trx n LYS 36 CO 0.00 0.00 0.00 0.52 1.17 0.00 0.00 177.40 179.09 4trx h MET 37 N 3.38 0.00 -0.86 1.64 2.86 -0.84 -3.08 114.93 118.02 4trx h MET 37 Ca 0.00 0.00 -0.40 0.00 -2.06 0.00 0.00 59.70 57.24 4trx h MET 37 Cb 0.75 0.00 -0.24 0.00 0.06 0.00 0.00 31.60 32.17 4trx h MET 37 CO 0.00 0.14 0.48 -0.89 1.06 0.00 0.00 176.91 177.70 4trx n ILE 38 N -3.15 3.06 -0.00 -1.22 5.41 -1.25 -4.52 119.36 117.69 4trx n ILE 38 Ca 0.03 -1.94 -0.17 0.00 1.00 0.00 0.00 62.75 61.66 4trx n ILE 38 Cb 0.56 -0.42 -0.14 0.00 -0.71 0.00 0.00 39.64 38.93 4trx n ILE 38 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 176.55 177.05 4trx h LYS 39 N 1.43 0.19 0.00 0.38 3.64 -1.77 -3.24 116.57 117.20 4trx h LYS 39 Ca 0.49 -0.30 0.00 0.00 -1.27 0.00 0.00 60.65 59.57 4trx h LYS 39 Cb 2.60 0.11 0.00 0.00 -0.41 0.00 0.00 32.23 34.53 4trx h LYS 39 CO 0.93 1.12 0.01 -2.30 -2.27 0.00 0.00 179.45 176.95 4trx n PRO 40 N -4.33 0.00 -0.13 1.90 -0.02 -1.26 0.50 135.00 131.66 4trx n PRO 40 Ca -0.12 0.08 -0.27 0.00 -2.02 0.00 0.00 63.50 61.17 4trx n PRO 40 Cb 0.67 -1.51 -0.11 0.00 -0.02 0.00 0.00 33.50 32.53 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 -1.02 0.29 -0.07 6.00 3.01 -1.22 -4.07 117.46 120.38 4trx n PHE 41 Ca 0.00 0.11 -0.07 0.00 1.01 0.00 0.00 57.45 58.50 4trx n PHE 41 Cb 0.01 -1.03 -0.04 0.00 -0.01 0.00 0.00 39.48 38.41 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 -0.88 0.00 0.00 1.38 3.57 -0.95 -3.33 116.94 116.73 4trx h PHE 42 Ca -0.60 0.00 0.00 0.00 3.53 0.00 0.00 57.97 60.90 4trx h PHE 42 Cb 1.58 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.32 4trx h PHE 42 CO -0.03 0.35 0.06 1.58 -2.23 0.00 0.00 178.31 178.04 4trx n HIS 43 N -4.63 0.00 0.09 0.41 -0.00 0.18 -0.06 115.22 111.21 4trx n HIS 43 Ca -0.09 0.00 0.08 0.00 0.46 0.00 0.00 57.72 58.17 4trx n HIS 43 Cb 0.28 -0.33 -0.01 0.00 -0.12 0.00 0.00 29.99 29.80 4trx n HIS 43 CO 0.00 0.00 0.00 0.77 0.46 0.00 0.00 176.34 177.57 4trx h SER 44 N 0.00 0.00 0.24 0.26 0.02 -1.66 -3.30 113.55 109.11 4trx h SER 44 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 4trx h SER 44 Cb 0.12 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.66 4trx h SER 44 CO 0.00 0.15 0.00 0.18 -1.14 0.00 0.00 176.83 176.02 4trx n LEU 45 N -2.76 0.00 0.16 5.07 4.77 0.92 -2.53 117.00 122.63 4trx n LEU 45 Ca -0.02 0.41 0.18 0.00 -0.03 0.00 0.00 56.01 56.55 4trx n LEU 45 Cb 0.62 -0.41 0.78 0.00 -2.33 0.00 0.00 43.42 42.08 4trx n LEU 45 CO 0.40 -0.29 1.15 -1.28 -1.33 0.00 0.00 177.39 176.05 4trx h SER 46 N 0.00 0.00 0.00 -1.43 0.87 -1.71 -2.21 113.55 109.07 4trx h SER 46 Ca 0.00 0.00 -0.35 0.00 -1.23 0.00 0.00 61.79 60.21 4trx h SER 46 Cb 0.12 0.00 -0.07 0.00 -0.44 0.00 0.00 62.40 62.02 4trx h SER 46 CO 0.00 0.00 -2.31 -0.62 -0.53 0.00 0.00 176.83 173.37 4trx n GLU 47 N -3.92 0.88 0.00 2.24 1.02 -1.05 -3.98 120.64 115.82 4trx n GLU 47 Ca 0.03 0.01 0.00 0.00 -0.02 0.00 0.00 57.16 57.18 4trx n GLU 47 Cb 0.40 -1.49 0.00 0.00 -0.02 0.00 0.00 31.44 30.33 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 -2.76 0.00 -2.99 3.49 4.81 -0.85 -4.43 118.16 115.43 4trx n LYS 48 Ca -0.32 0.46 -0.42 0.00 -0.87 0.00 0.00 58.31 57.15 4trx n LYS 48 Cb 1.10 -1.42 -0.05 0.00 0.02 0.00 0.00 35.03 34.67 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 -2.69 3.13 -0.90 5.64 2.02 -1.09 -4.88 117.35 118.58 4trx s TYR 49 Ca 0.00 0.54 0.23 0.00 -0.37 0.00 0.00 57.07 57.47 4trx s TYR 49 Cb 0.00 -3.32 0.09 0.00 -0.40 0.00 0.00 41.96 38.33 4trx s TYR 49 CO 0.00 -0.69 1.10 -1.13 -1.57 0.00 0.00 175.55 173.26 4trx n SER 50 N 6.31 0.72 -1.75 2.29 3.41 -1.26 -4.01 113.62 119.32 4trx n SER 50 Ca 0.02 -0.55 -0.07 0.00 -0.26 0.00 0.00 58.87 58.02 4trx n SER 50 Cb 0.48 0.71 0.26 0.00 -0.26 0.00 0.00 64.21 65.41 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 -1.61 4.10 -4.00 4.04 2.85 -1.26 -4.90 115.26 114.47 4trx n ASN 51 Ca 0.04 -3.37 -0.09 0.00 -0.11 0.00 0.00 54.58 51.05 4trx n ASN 51 Cb 0.36 -0.72 -0.11 0.00 1.24 0.00 0.00 39.78 40.55 4trx n ASN 51 CO 0.00 0.00 0.00 -0.69 -2.11 0.00 0.00 177.26 174.46 4trx s VAL 52 N -3.08 0.17 -0.11 3.44 1.01 -1.26 -4.52 120.40 116.05 4trx s VAL 52 Ca 0.52 -1.06 -0.03 0.00 0.00 0.00 0.00 61.98 61.41 4trx s VAL 52 Cb 0.43 -0.48 -0.03 0.00 0.00 0.00 0.00 36.38 36.29 4trx s VAL 52 CO 0.10 -0.57 -0.00 -0.63 0.00 0.00 0.00 175.10 174.00 4trx s ILE 53 N -1.83 4.25 -0.01 2.22 -1.09 -0.86 -3.44 121.20 120.45 4trx s ILE 53 Ca -0.12 -0.25 0.08 0.00 -2.23 0.00 0.00 60.65 58.12 4trx s ILE 53 Cb -0.07 -2.82 -0.02 0.00 -1.58 0.00 0.00 42.46 37.97 4trx s ILE 53 CO -0.02 0.56 -0.24 -0.36 -1.23 0.00 0.00 174.94 173.65 4trx s PHE 54 N -0.42 2.13 0.13 3.97 0.08 -0.95 -2.48 117.98 120.44 4trx s PHE 54 Ca 0.08 -0.40 0.05 0.00 0.12 0.00 0.00 56.93 56.77 4trx s PHE 54 Cb -0.12 -1.35 -0.04 0.00 -0.57 0.00 0.00 43.02 40.94 4trx s PHE 54 CO 0.02 -0.01 -0.11 -0.51 -0.10 0.00 0.00 175.22 174.51 4trx s LEU 55 N -0.69 2.47 -0.18 -0.37 1.02 -1.05 -0.95 118.68 118.93 4trx s LEU 55 Ca 0.09 -0.91 -0.02 0.00 0.02 0.00 0.00 54.13 53.31 4trx s LEU 55 Cb -0.09 -0.38 0.05 0.00 0.02 0.00 0.00 46.19 45.79 4trx s LEU 55 CO -0.00 -0.27 0.01 -0.70 0.02 0.00 0.00 176.35 175.41 4trx s GLU 56 N -3.23 0.82 -0.11 1.70 2.12 -0.21 -1.56 118.70 118.23 4trx s GLU 56 Ca 0.12 -0.42 -0.14 0.00 0.36 0.00 0.00 54.97 54.88 4trx s GLU 56 Cb -0.01 -2.02 -0.05 0.00 0.26 0.00 0.00 34.13 32.32 4trx s GLU 56 CO 0.01 -0.58 0.35 0.08 -0.54 0.00 0.00 175.26 174.58 4trx s VAL 57 N 1.80 5.23 -0.45 3.70 1.01 -0.97 -2.57 120.40 128.15 4trx s VAL 57 Ca -0.01 0.68 -0.19 0.00 0.00 0.00 0.00 61.98 62.46 4trx s VAL 57 Cb -0.16 -3.67 0.03 0.00 0.00 0.00 0.00 36.38 32.58 4trx s VAL 57 CO -0.07 0.44 0.57 -0.62 0.00 0.00 0.00 175.10 175.42 4trx s ASP 58 N -0.03 6.25 0.00 3.32 2.15 -1.26 -2.45 116.67 124.66 4trx s ASP 58 Ca 0.20 -0.61 0.00 0.00 0.43 0.00 0.00 52.55 52.57 4trx s ASP 58 Cb -0.14 -2.28 0.00 0.00 -0.30 0.00 0.00 42.92 40.20 4trx s ASP 58 CO 0.08 -0.74 0.33 1.33 -0.17 0.00 0.00 175.17 175.99 4trx n VAL 59 N 5.64 0.00 -0.11 1.11 0.24 -1.06 -1.50 118.33 122.66 4trx n VAL 59 Ca -0.05 0.00 -0.18 0.00 -2.04 0.00 0.00 64.34 62.07 4trx n VAL 59 Cb 0.47 -0.26 -0.06 0.00 -1.47 0.00 0.00 33.84 32.52 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 0.05 1.93 -0.01 -1.34 2.03 -1.26 -4.49 116.55 113.46 4trx n ASP 60 Ca 0.00 0.33 0.11 0.00 0.52 0.00 0.00 54.79 55.75 4trx n ASP 60 Cb 0.10 -0.77 -0.16 0.00 -0.72 0.00 0.00 41.12 39.57 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 -4.36 0.28 -2.26 1.67 2.03 -1.20 -4.32 116.55 108.39 4trx n ASP 61 Ca -0.31 -0.15 -0.31 0.00 0.52 0.00 0.00 54.79 54.54 4trx n ASP 61 Cb 0.67 1.83 0.11 0.00 -0.72 0.00 0.00 41.12 43.01 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 1.71 0.00 -0.21 0.00 4.20 -1.75 0.10 115.11 119.16 4trx h GLN 63 Ca 0.60 0.00 -0.04 0.00 0.06 0.00 0.00 58.65 59.27 4trx h GLN 63 Cb 1.42 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 29.19 4trx h GLN 63 CO 1.41 0.00 -0.02 0.38 -0.67 0.00 0.00 178.83 179.93 4trx h ASP 64 N 0.00 0.38 -0.12 1.46 2.03 -1.94 0.26 116.42 118.49 4trx h ASP 64 Ca 0.00 -0.33 -0.07 0.00 -0.73 0.00 0.00 57.03 55.90 4trx h ASP 64 Cb 0.54 -0.10 0.00 0.00 -0.83 0.00 0.00 39.33 38.94 4trx h ASP 64 CO 0.00 0.62 -0.21 0.58 -1.03 0.00 0.00 179.24 179.21 4trx h VAL 65 N 0.13 1.38 -0.36 4.15 2.07 -1.35 -2.16 116.25 120.11 4trx h VAL 65 Ca 0.06 -1.47 0.00 0.00 0.82 0.00 0.00 66.70 66.11 4trx h VAL 65 Cb 0.44 2.05 -0.02 0.00 -1.52 0.00 0.00 31.29 32.25 4trx h VAL 65 CO 0.01 0.43 0.23 0.00 0.02 0.00 0.00 177.57 178.27 4trx h ALA 66 N 0.54 0.46 0.00 1.67 0.00 -1.44 0.61 119.26 121.10 4trx h ALA 66 Ca 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 4trx h ALA 66 Cb 0.79 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.43 4trx h ALA 66 CO 0.05 -0.07 0.00 0.45 0.00 0.00 0.00 179.25 179.68 4trx n SER 67 N -4.82 0.37 0.08 0.00 2.88 0.91 -1.42 113.62 111.61 4trx n SER 67 Ca -0.00 0.62 -0.14 0.00 -1.33 0.00 0.00 58.87 58.02 4trx n SER 67 Cb 0.03 -0.68 -0.08 0.00 -0.75 0.00 0.00 64.21 62.73 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 0.32 -0.02 -1.46 4.81 -0.19 -3.07 114.58 114.97 4trx h GLU 68 Ca 0.00 -0.42 0.00 0.00 -0.13 0.00 0.00 59.36 58.81 4trx h GLU 68 Cb 0.20 0.13 0.00 0.00 0.63 0.00 0.00 28.75 29.71 4trx h GLU 68 CO 0.00 1.13 -0.12 0.00 -0.73 0.00 0.00 179.01 179.29 4trx n GLU 70 N 0.32 -5.08 -2.95 0.00 4.07 -0.51 -4.94 120.64 111.54 4trx n GLU 70 Ca 0.15 0.60 -0.32 0.00 -0.06 0.00 0.00 57.16 57.53 4trx n GLU 70 Cb 0.44 -5.26 -0.06 0.00 -0.06 0.00 0.00 31.44 26.50 4trx n GLU 70 CO 0.00 0.00 0.00 0.08 -0.06 0.00 0.00 177.13 177.15 4trx s VAL 71 N -3.56 4.57 0.00 6.31 1.01 -1.16 -4.96 120.40 122.62 4trx s VAL 71 Ca 0.24 1.13 0.00 0.00 0.00 0.00 0.00 61.98 63.35 4trx s VAL 71 Cb -0.12 -3.62 0.00 0.00 0.00 0.00 0.00 36.38 32.64 4trx s VAL 71 CO 0.82 -0.29 0.90 1.17 0.00 0.00 0.00 175.10 177.69 4trx n LYS 72 N -0.62 0.00 -3.65 2.72 4.81 -1.26 -4.91 118.16 115.24 4trx n LYS 72 Ca 0.05 -0.87 -0.05 0.00 -0.87 0.00 0.00 58.31 56.57 4trx n LYS 72 Cb 0.54 -0.47 -0.07 0.00 0.02 0.00 0.00 35.03 35.05 4trx n LYS 72 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 4trx s THR 74 N 2.45 3.35 0.43 0.00 -4.23 -1.26 -4.02 115.64 112.36 4trx s THR 74 Ca -0.06 -1.56 -0.21 0.00 -1.18 0.00 0.00 61.69 58.68 4trx s THR 74 Cb -0.10 -2.66 -0.11 0.00 1.34 0.00 0.00 72.50 70.97 4trx s THR 74 CO -0.17 -0.09 0.96 -2.16 -0.54 0.00 0.00 174.62 172.62 4trx s PRO 75 N -2.81 4.19 -0.12 3.99 0.04 -1.26 -4.95 135.00 134.09 4trx s PRO 75 Ca 0.25 1.17 0.01 0.00 0.04 0.00 0.00 61.00 62.47 4trx s PRO 75 Cb -0.09 -2.21 0.02 0.00 0.04 0.00 0.00 34.50 32.25 4trx s PRO 75 CO 0.16 -0.07 -0.14 0.99 0.04 0.00 0.00 177.00 177.99 4trx s THR 76 N -2.11 1.42 -0.18 1.26 2.01 0.03 -2.67 115.64 115.41 4trx s THR 76 Ca 0.62 -0.58 -0.09 0.00 0.31 0.00 0.00 61.69 61.95 4trx s THR 76 Cb -0.11 -1.33 -0.05 0.00 0.01 0.00 0.00 72.50 71.03 4trx s THR 76 CO 0.15 0.43 0.13 -0.36 -0.69 0.00 0.00 174.62 174.27 4trx s PHE 77 N 1.20 3.43 0.08 4.92 0.08 -0.94 -0.73 117.98 126.03 4trx s PHE 77 Ca -0.02 0.35 0.07 0.00 0.12 0.00 0.00 56.93 57.45 4trx s PHE 77 Cb -0.14 -2.11 -0.03 0.00 -0.57 0.00 0.00 43.02 40.17 4trx s PHE 77 CO -0.05 0.37 -0.18 -0.65 -0.10 0.00 0.00 175.22 174.61 4trx s GLN 78 N 0.07 1.04 -0.15 0.44 -0.21 -0.98 -1.62 119.66 118.25 4trx s GLN 78 Ca 0.09 -1.06 -0.01 0.00 0.02 0.00 0.00 55.36 54.40 4trx s GLN 78 Cb -0.11 -1.20 -0.02 0.00 1.00 0.00 0.00 33.01 32.68 4trx s GLN 78 CO -0.01 0.28 -0.10 -0.06 -2.12 0.00 0.00 175.29 173.28 4trx s PHE 79 N -1.15 2.87 0.07 0.91 0.40 0.12 -0.10 117.98 121.10 4trx s PHE 79 Ca 0.04 -0.65 0.08 0.00 -0.60 0.00 0.00 56.93 55.79 4trx s PHE 79 Cb -0.10 -1.91 -0.03 0.00 0.51 0.00 0.00 43.02 41.49 4trx s PHE 79 CO 0.03 -0.25 -0.21 -0.06 0.70 0.00 0.00 175.22 175.44 4trx s PHE 80 N 0.56 1.79 -0.11 0.36 0.08 0.94 -1.78 117.98 119.82 4trx s PHE 80 Ca -0.07 -0.39 -0.06 0.00 0.12 0.00 0.00 56.93 56.53 4trx s PHE 80 Cb -0.15 -1.03 0.04 0.00 -0.57 0.00 0.00 43.02 41.31 4trx s PHE 80 CO 0.03 0.14 0.26 0.21 -0.10 0.00 0.00 175.22 175.76 4trx s LYS 81 N -1.47 0.24 -0.85 0.44 2.20 0.65 -1.84 119.74 119.10 4trx s LYS 81 Ca 0.07 0.52 0.00 0.00 -0.36 0.00 0.00 55.97 56.19 4trx s LYS 81 Cb -0.09 -0.06 0.00 0.00 -1.51 0.00 0.00 37.83 36.16 4trx s LYS 81 CO 0.03 -0.14 0.00 1.63 -0.36 0.00 0.00 175.35 176.51 4trx n LYS 82 N 3.99 -1.64 -1.01 4.03 4.01 -1.26 0.35 118.16 126.62 4trx n LYS 82 Ca -0.23 0.64 0.00 0.00 -0.51 0.00 0.00 58.31 58.21 4trx n LYS 82 Cb 0.54 -4.76 0.00 0.00 -0.51 0.00 0.00 35.03 30.30 4trx n LYS 82 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 4trx n GLY 83 N 0.18 1.07 2.87 0.72 0.00 -1.26 -5.07 105.19 103.70 4trx n GLY 83 Ca -0.08 -0.49 -0.13 0.00 0.00 0.00 0.00 46.02 45.32 4trx n GLY 83 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 4trx s GLN 84 N -2.44 0.02 0.32 1.61 -0.21 0.15 -5.13 119.66 113.99 4trx s GLN 84 Ca 0.00 0.12 -0.29 0.00 0.02 0.00 0.00 55.36 55.21 4trx s GLN 84 Cb 0.00 -0.07 -0.10 0.00 1.00 0.00 0.00 33.01 33.84 4trx s GLN 84 CO 0.00 -0.07 1.22 0.21 -2.12 0.00 0.00 175.29 174.53 4trx s LYS 85 N 0.42 4.44 0.00 2.91 2.20 -1.26 -0.26 119.74 128.20 4trx s LYS 85 Ca -0.03 2.04 0.00 0.00 -0.36 0.00 0.00 55.97 57.61 4trx s LYS 85 Cb -0.05 -3.08 0.00 0.00 -1.51 0.00 0.00 37.83 33.19 4trx s LYS 85 CO -0.01 -0.05 0.00 1.33 -0.36 0.00 0.00 175.35 176.26 4trx n VAL 86 N 0.89 0.00 -3.78 4.02 0.24 -0.74 -4.90 118.33 114.06 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 0.43 -0.17 -0.08 0.00 -1.47 0.00 0.00 33.84 32.55 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 -1.38 -0.09 -0.29 7.63 0.00 -1.23 -5.02 107.32 106.94 4trx s GLY 87 Ca 0.00 0.01 -0.13 0.00 0.00 0.00 0.00 44.72 44.60 4trx s GLY 87 CO 0.00 -0.19 0.77 -1.83 0.00 0.00 0.00 173.10 171.85 4trx s GLU 88 N -2.20 0.53 -0.11 2.90 -1.05 -1.26 0.11 118.70 117.62 4trx s GLU 88 Ca -0.08 1.15 -0.08 0.00 -0.15 0.00 0.00 54.97 55.82 4trx s GLU 88 Cb -0.02 0.49 0.04 0.00 -0.44 0.00 0.00 34.13 34.20 4trx s GLU 88 CO -0.01 -0.15 0.28 -0.59 0.95 0.00 0.00 175.26 175.73 4trx s PHE 89 N 2.27 -0.35 0.36 4.83 -0.12 -0.64 -5.02 117.98 119.30 4trx s PHE 89 Ca -0.07 0.82 0.07 0.00 -0.05 0.00 0.00 56.93 57.71 4trx s PHE 89 Cb -0.08 0.10 -0.02 0.00 -0.63 0.00 0.00 43.02 42.39 4trx s PHE 89 CO -0.18 -0.21 0.38 -1.54 -0.05 0.00 0.00 175.22 173.62 4trx s SER 90 N 0.78 5.47 0.00 1.98 1.04 -1.26 -2.22 113.70 119.49 4trx s SER 90 Ca -0.05 -0.44 0.00 0.00 0.48 0.00 0.00 55.95 55.94 4trx s SER 90 Cb -0.06 -0.95 0.00 0.00 0.10 0.00 0.00 66.02 65.10 4trx s SER 90 CO -0.05 -0.46 0.00 0.61 0.98 0.00 0.00 173.24 174.32 4trx n GLY 91 N -1.52 3.68 1.88 7.32 0.00 -1.09 -4.86 105.19 110.60 4trx n GLY 91 Ca 0.00 -1.52 -0.09 0.00 0.00 0.00 0.00 46.02 44.42 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 -0.51 5.75 -2.48 4.61 0.00 -1.26 -4.86 120.51 121.75 4trx n ALA 92 Ca 0.00 -1.36 -0.38 0.00 0.00 0.00 0.00 53.44 51.70 4trx n ALA 92 Cb 0.00 -1.99 -0.06 0.00 0.00 0.00 0.00 19.45 17.40 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 2.00 6.84 -0.19 0.00 3.04 -1.26 -5.00 114.94 120.37 4trx s ASN 93 Ca 0.50 1.00 -0.16 0.00 0.04 0.00 0.00 52.86 54.24 4trx s ASN 93 Cb 0.24 -2.27 -0.07 0.00 -1.54 0.00 0.00 41.25 37.60 4trx s ASN 93 CO 0.00 0.28 -0.33 0.29 -3.04 0.00 0.00 177.10 174.30 4trx n LYS 94 N 2.01 0.51 0.05 0.43 4.01 -1.26 -4.24 118.16 119.68 4trx n LYS 94 Ca -0.13 0.21 0.02 0.00 -0.51 0.00 0.00 58.31 57.90 4trx n LYS 94 Cb 0.52 -1.39 0.09 0.00 -0.51 0.00 0.00 35.03 33.74 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 -4.35 0.02 -0.07 1.97 -0.58 -1.26 -1.12 120.64 115.26 4trx n GLU 95 Ca -0.23 0.35 -0.09 0.00 -0.42 0.00 0.00 57.16 56.77 4trx n GLU 95 Cb 0.59 -1.84 -0.07 0.00 -0.57 0.00 0.00 31.44 29.55 4trx n GLU 95 CO 0.00 0.00 0.00 -0.22 -0.48 0.00 0.00 177.13 176.43 4trx h LYS 96 N 0.00 0.00 -0.85 3.49 3.64 -2.00 -3.32 116.57 117.54 4trx h LYS 96 Ca 0.00 0.00 0.17 0.00 -1.27 0.00 0.00 60.65 59.55 4trx h LYS 96 Cb 0.53 0.00 -0.16 0.00 -0.41 0.00 0.00 32.23 32.19 4trx h LYS 96 CO 0.00 0.55 -0.23 -0.07 -2.27 0.00 0.00 179.45 177.43 4trx h LEU 97 N -1.00 -0.85 0.00 5.20 3.38 -1.30 0.34 115.31 121.08 4trx h LEU 97 Ca -0.04 0.26 0.00 0.00 0.09 0.00 0.00 57.88 58.19 4trx h LEU 97 Cb 0.62 0.55 0.00 0.00 0.09 0.00 0.00 40.66 41.92 4trx h LEU 97 CO -0.02 -0.28 0.00 1.21 0.09 0.00 0.00 178.44 179.43 4trx n GLU 98 N -5.54 0.00 -0.21 1.13 2.13 -1.23 -0.11 120.64 116.81 4trx n GLU 98 Ca 0.12 0.63 0.15 0.00 0.66 0.00 0.00 57.16 58.71 4trx n GLU 98 Cb 0.43 -1.39 0.46 0.00 0.27 0.00 0.00 31.44 31.21 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 -1.63 2.03 -0.60 4.31 0.00 -1.54 0.29 119.26 122.12 4trx h ALA 99 Ca 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 4trx h ALA 99 Cb 0.00 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.68 4trx h ALA 99 CO 0.00 -0.26 0.35 1.15 0.00 0.00 0.00 179.25 180.50 4trx h THR 100 N 0.51 1.18 -0.23 0.00 2.02 0.31 -1.49 112.91 115.21 4trx h THR 100 Ca 0.41 -0.42 0.00 0.00 0.77 0.00 0.00 66.41 67.17 4trx h THR 100 Cb 0.85 0.37 -0.01 0.00 -1.74 0.00 0.00 68.15 67.62 4trx h THR 100 CO -0.16 0.19 0.15 0.40 0.37 0.00 0.00 175.52 176.47 4trx h ILE 101 N 0.82 1.08 0.00 3.11 2.04 0.16 0.22 117.51 124.93 4trx h ILE 101 Ca 0.22 -0.18 0.00 0.00 1.00 0.00 0.00 64.86 65.90 4trx h ILE 101 Cb -0.00 0.78 0.00 0.00 -0.74 0.00 0.00 36.82 36.86 4trx h ILE 101 CO -0.04 0.08 0.03 -3.20 0.00 0.00 0.00 178.15 175.02 4trx n ASN 102 N -4.91 0.35 -0.01 1.72 5.15 -0.82 -0.21 115.26 116.53 4trx n ASN 102 Ca -0.03 0.65 -0.16 0.00 -0.60 0.00 0.00 54.58 54.44 4trx n ASN 102 Cb 0.04 -0.68 -0.11 0.00 -0.53 0.00 0.00 39.78 38.49 4trx n ASN 102 CO 0.00 0.00 0.00 -0.08 1.40 0.00 0.00 177.26 178.58 4trx h GLU 103 N 0.00 0.27 -0.03 1.20 4.57 0.47 -3.33 114.58 117.73 4trx h GLU 103 Ca 0.00 -0.30 0.00 0.00 -1.18 0.00 0.00 59.36 57.88 4trx h GLU 103 Cb 0.06 0.09 0.00 0.00 -0.16 0.00 0.00 28.75 28.74 4trx h GLU 103 CO 0.00 1.01 0.00 1.28 -1.18 0.00 0.00 179.01 180.12 4trx n LEU 104 N -4.37 2.85 0.00 1.64 4.77 -0.57 -5.12 117.00 116.20 4trx n LEU 104 Ca -0.10 -1.01 0.01 0.00 -0.03 0.00 0.00 56.01 54.88 4trx n LEU 104 Cb 0.59 -0.00 0.06 0.00 -2.33 0.00 0.00 43.42 41.74 4trx n LEU 104 CO 0.43 0.48 0.31 0.55 -1.33 0.00 0.00 177.39 177.83