#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 0.02 -4.29 2.03 0.31 -1.26 -4.45 118.33 110.69 4trx n VAL 2 Ca 0.00 -0.00 -0.28 0.00 -0.01 0.00 0.00 64.34 64.05 4trx n VAL 2 Cb 0.00 -0.52 -0.10 0.00 -0.91 0.00 0.00 33.84 32.31 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 0.65 1.96 -0.11 5.55 2.20 0.13 -4.98 119.74 125.13 4trx s LYS 3 Ca 0.89 -1.23 0.02 0.00 -0.36 0.00 0.00 55.97 55.28 4trx s LYS 3 Cb -1.11 -2.14 -0.01 0.00 -1.51 0.00 0.00 37.83 33.06 4trx s LYS 3 CO 0.54 0.45 -0.17 -1.14 -0.36 0.00 0.00 175.35 174.67 4trx s GLN 4 N -2.56 3.21 0.50 4.03 0.74 -1.26 0.65 119.66 124.97 4trx s GLN 4 Ca 0.22 -0.76 0.07 0.00 0.05 0.00 0.00 55.36 54.94 4trx s GLN 4 Cb -0.09 -2.49 0.04 0.00 1.10 0.00 0.00 33.01 31.56 4trx s GLN 4 CO 0.13 0.22 0.68 0.42 -0.55 0.00 0.00 175.29 176.20 4trx s ILE 5 N 0.29 2.67 0.00 -2.34 -1.09 -0.88 -4.93 121.20 114.92 4trx s ILE 5 Ca -0.13 -0.94 0.00 0.00 -2.23 0.00 0.00 60.65 57.36 4trx s ILE 5 Cb -0.16 -2.74 0.00 0.00 -1.58 0.00 0.00 42.46 37.98 4trx s ILE 5 CO 0.07 0.00 0.39 -1.84 -1.23 0.00 0.00 174.94 172.33 4trx n GLU 6 N -2.08 0.00 -3.57 2.79 -0.00 -1.26 -4.66 120.64 111.86 4trx n GLU 6 Ca 0.11 -0.13 0.03 0.00 -0.00 0.00 0.00 57.16 57.17 4trx n GLU 6 Cb 0.60 0.10 -0.00 0.00 -0.00 0.00 0.00 31.44 32.13 4trx n GLU 6 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.13 175.59 4trx s SER 7 N -0.13 -0.00 -0.07 -1.84 1.04 -1.26 -4.85 113.70 106.59 4trx s SER 7 Ca 0.00 -0.01 -0.21 0.00 0.48 0.00 0.00 55.95 56.21 4trx s SER 7 Cb 0.00 0.01 -0.30 0.00 0.10 0.00 0.00 66.02 65.83 4trx s SER 7 CO 0.00 -0.01 0.80 0.50 0.98 0.00 0.00 173.24 175.50 4trx h LYS 8 N 2.00 0.26 -0.88 4.02 3.11 -1.96 -2.73 116.57 120.39 4trx h LYS 8 Ca -0.28 -0.44 0.19 0.00 -2.81 0.00 0.00 60.65 57.31 4trx h LYS 8 Cb 1.18 0.17 -0.07 0.00 -1.00 0.00 0.00 32.23 32.51 4trx h LYS 8 CO 0.28 1.21 0.58 1.15 -2.81 0.00 0.00 179.45 179.86 4trx h THR 9 N -0.42 0.71 0.12 1.00 2.02 -2.01 -1.84 112.91 112.49 4trx h THR 9 Ca -0.17 -0.15 -0.01 0.00 0.77 0.00 0.00 66.41 66.85 4trx h THR 9 Cb 1.61 0.22 0.00 0.00 -1.74 0.00 0.00 68.15 68.25 4trx h THR 9 CO 0.11 0.08 -0.06 0.00 0.37 0.00 0.00 175.52 176.03 4trx h ALA 10 N 1.62 -0.16 -1.58 6.16 0.00 -1.96 -3.02 119.26 120.32 4trx h ALA 10 Ca 0.46 -0.24 0.46 0.00 0.00 0.00 0.00 54.91 55.58 4trx h ALA 10 Cb 1.07 0.06 -0.06 0.00 0.00 0.00 0.00 17.79 18.86 4trx h ALA 10 CO -0.18 -0.23 1.22 0.35 0.00 0.00 0.00 179.25 180.42 4trx h PHE 11 N -0.89 0.00 0.11 0.00 3.57 -1.02 0.28 116.94 118.99 4trx h PHE 11 Ca -0.02 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.48 4trx h PHE 11 Cb 0.54 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.28 4trx h PHE 11 CO 0.10 0.00 -0.05 1.96 -2.23 0.00 0.00 178.31 178.09 4trx h GLN 12 N 0.00 -0.14 -0.82 1.11 1.08 -1.39 -3.17 115.11 111.78 4trx h GLN 12 Ca 0.75 0.01 0.08 0.00 -1.45 0.00 0.00 58.65 58.04 4trx h GLN 12 Cb 3.19 0.03 -0.05 0.00 -0.05 0.00 0.00 27.48 30.60 4trx h GLN 12 CO -0.01 0.24 0.53 0.93 -0.95 0.00 0.00 178.83 179.57 4trx h GLU 13 N -0.96 0.81 -0.49 1.46 5.08 -0.44 -1.64 114.58 118.40 4trx h GLU 13 Ca -0.02 -0.05 0.03 0.00 -1.00 0.00 0.00 59.36 58.33 4trx h GLU 13 Cb 0.45 -0.18 -0.04 0.00 0.50 0.00 0.00 28.75 29.48 4trx h GLU 13 CO 0.03 0.53 0.27 0.00 -1.00 0.00 0.00 179.01 178.84 4trx h ALA 14 N 1.57 0.62 0.00 3.43 0.00 -0.99 0.26 119.26 124.15 4trx h ALA 14 Ca 0.36 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.28 4trx h ALA 14 Cb 0.33 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.01 4trx h ALA 14 CO -0.14 -0.05 0.00 1.28 0.00 0.00 0.00 179.25 180.34 4trx n LEU 15 N -4.85 0.18 0.00 0.00 4.77 -0.67 -1.63 117.00 114.81 4trx n LEU 15 Ca 0.03 0.54 0.02 0.00 -0.03 0.00 0.00 56.01 56.57 4trx n LEU 15 Cb 0.10 -0.51 -0.11 0.00 -2.33 0.00 0.00 43.42 40.56 4trx n LEU 15 CO 0.31 -0.30 -0.57 -0.67 -1.33 0.00 0.00 177.39 174.83 4trx n ASP 16 N -1.70 0.45 -1.20 -1.43 -0.08 0.40 -4.01 116.55 108.99 4trx n ASP 16 Ca 0.03 0.19 0.10 0.00 -1.51 0.00 0.00 54.79 53.61 4trx n ASP 16 Cb 0.20 0.84 0.29 0.00 2.34 0.00 0.00 41.12 44.79 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 -2.42 2.33 1.15 -1.67 0.00 0.62 -4.19 120.51 116.33 4trx n ALA 17 Ca -0.12 -1.27 0.12 0.00 0.00 0.00 0.00 53.44 52.17 4trx n ALA 17 Cb 0.81 -0.81 0.36 0.00 0.00 0.00 0.00 19.45 19.81 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 1.40 2.51 -0.39 0.00 0.00 -0.65 -5.01 120.51 118.37 4trx n ALA 18 Ca 0.22 -0.59 0.00 0.00 0.00 0.00 0.00 53.44 53.07 4trx n ALA 18 Cb 0.58 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.99 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 1.23 1.65 0.00 0.00 0.00 -1.26 -4.00 105.19 102.81 4trx n GLY 19 Ca 0.17 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.17 4trx n GLY 19 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 4trx n ASP 20 N 10.65 0.00 -4.24 1.61 -0.08 -1.26 -4.68 116.55 118.55 4trx n ASP 20 Ca 0.00 0.00 -0.38 0.00 -1.51 0.00 0.00 54.79 52.90 4trx n ASP 20 Cb 0.00 0.00 0.03 0.00 2.34 0.00 0.00 41.12 43.49 4trx n ASP 20 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 4trx n LYS 21 N -0.38 0.08 -1.54 -0.67 5.02 -1.26 -4.03 118.16 115.39 4trx n LYS 21 Ca 0.00 0.04 -0.57 0.00 -2.02 0.00 0.00 58.31 55.76 4trx n LYS 21 Cb 0.00 -1.19 -0.07 0.00 -0.02 0.00 0.00 35.03 33.74 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 2.12 0.61 -4.01 -0.35 4.32 -1.26 -4.67 117.00 113.75 4trx n LEU 22 Ca 0.06 1.15 -0.31 0.00 -0.02 0.00 0.00 56.01 56.88 4trx n LEU 22 Cb 0.50 -1.01 -0.14 0.00 -1.62 0.00 0.00 43.42 41.14 4trx n LEU 22 CO 0.53 -1.57 -0.28 -0.69 -1.22 0.00 0.00 177.39 174.16 4trx s VAL 23 N 0.29 2.44 0.14 4.08 1.01 -0.86 -2.33 120.40 125.17 4trx s VAL 23 Ca 0.89 -2.58 -0.04 0.00 0.00 0.00 0.00 61.98 60.25 4trx s VAL 23 Cb -1.17 -2.76 -0.05 0.00 0.00 0.00 0.00 36.38 32.39 4trx s VAL 23 CO 0.54 -0.66 0.37 -0.69 0.00 0.00 0.00 175.10 174.66 4trx s VAL 24 N 0.61 5.18 -0.02 2.92 1.01 -1.05 -0.73 120.40 128.32 4trx s VAL 24 Ca 0.12 -0.01 0.05 0.00 0.00 0.00 0.00 61.98 62.14 4trx s VAL 24 Cb -0.21 -3.63 -0.01 0.00 0.00 0.00 0.00 36.38 32.53 4trx s VAL 24 CO -0.06 0.03 -0.18 -0.69 0.00 0.00 0.00 175.10 174.20 4trx s VAL 25 N -1.67 1.47 -0.70 2.92 1.01 -0.04 -1.22 120.40 122.17 4trx s VAL 25 Ca 0.41 -0.78 -0.09 0.00 0.00 0.00 0.00 61.98 61.52 4trx s VAL 25 Cb -0.12 -1.24 0.18 0.00 0.00 0.00 0.00 36.38 35.21 4trx s VAL 25 CO 0.25 0.42 0.58 -0.62 0.00 0.00 0.00 175.10 175.73 4trx s ASP 26 N -0.28 6.01 -0.68 3.32 2.15 -1.08 -1.68 116.67 124.44 4trx s ASP 26 Ca 0.03 -2.65 -0.27 0.00 0.43 0.00 0.00 52.55 50.10 4trx s ASP 26 Cb -0.09 -2.04 0.02 0.00 -0.30 0.00 0.00 42.92 40.51 4trx s ASP 26 CO 0.00 -0.51 1.34 -0.36 -0.17 0.00 0.00 175.17 175.47 4trx s PHE 27 N 0.25 2.28 0.00 -5.34 0.08 0.41 -2.56 117.98 113.10 4trx s PHE 27 Ca 0.16 0.17 0.00 0.00 0.12 0.00 0.00 56.93 57.38 4trx s PHE 27 Cb -0.17 -4.53 0.00 0.00 -0.57 0.00 0.00 43.02 37.75 4trx s PHE 27 CO -0.05 -2.01 0.00 0.43 -0.10 0.00 0.00 175.22 173.49 4trx n SER 28 N 9.57 0.00 -4.63 1.36 7.64 -1.01 -0.14 113.62 126.41 4trx n SER 28 Ca 0.07 -0.57 -0.37 0.00 1.01 0.00 0.00 58.87 59.01 4trx n SER 28 Cb 0.49 0.00 -0.10 0.00 -1.01 0.00 0.00 64.21 63.59 4trx n SER 28 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 4trx s ALA 29 N -1.25 3.54 -2.36 -0.43 0.00 -1.26 -2.48 121.76 117.52 4trx s ALA 29 Ca 0.00 -0.93 0.22 0.00 0.00 0.00 0.00 51.96 51.25 4trx s ALA 29 Cb 0.00 -2.29 0.70 0.00 0.00 0.00 0.00 23.12 21.52 4trx s ALA 29 CO 0.00 -0.25 1.53 -2.37 0.00 0.00 0.00 175.76 174.67 4trx n THR 30 N 4.41 0.23 -0.03 0.00 5.66 -1.26 -4.11 114.28 119.18 4trx n THR 30 Ca -0.15 -0.41 -0.05 0.00 -3.05 0.00 0.00 64.05 60.39 4trx n THR 30 Cb 0.52 0.53 -0.03 0.00 -1.55 0.00 0.00 70.33 69.80 4trx n THR 30 CO 0.00 0.00 0.00 -2.67 -3.05 0.00 0.00 175.07 169.35 4trx n TRP 31 N 0.54 0.00 -0.54 1.09 4.27 -1.26 -5.01 117.44 116.54 4trx n TRP 31 Ca 0.17 0.00 -0.26 0.00 -3.89 0.00 0.00 57.50 53.52 4trx n TRP 31 Cb 0.39 -0.25 0.18 0.00 -1.36 0.00 0.00 31.31 30.28 4trx n TRP 31 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 4trx n GLY 33 N 2.14 -0.47 0.42 0.00 0.00 -1.26 -3.98 105.19 102.04 4trx n GLY 33 Ca 0.05 0.00 0.24 0.00 0.00 0.00 0.00 46.02 46.30 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 0.34 0.00 1.61 0.11 -1.97 0.70 132.00 132.78 4trx h PRO 34 Ca 0.00 -0.02 -0.09 0.00 0.11 0.00 0.00 66.00 66.00 4trx h PRO 34 Cb 0.00 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 31.02 4trx h PRO 34 CO 0.00 0.22 -0.41 0.00 -0.21 0.00 0.00 178.00 177.60 4trx n LYS 36 N -3.53 1.77 0.19 0.00 4.81 0.22 -3.91 118.16 117.72 4trx n LYS 36 Ca -0.00 -1.29 0.09 0.00 -0.87 0.00 0.00 58.31 56.24 4trx n LYS 36 Cb 0.54 -1.47 0.17 0.00 0.02 0.00 0.00 35.03 34.29 4trx n LYS 36 CO 0.00 0.00 0.00 1.98 1.17 0.00 0.00 177.40 180.55 4trx h MET 37 N 3.14 0.00 -0.50 1.64 4.05 -0.58 -2.97 114.93 119.71 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 0.72 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.52 4trx h MET 37 CO 0.00 0.20 0.00 -0.89 0.23 0.00 0.00 176.91 176.45 4trx n ILE 38 N -3.17 0.66 -0.10 1.77 5.41 -1.25 -4.34 119.36 118.35 4trx n ILE 38 Ca 0.03 -0.76 -0.12 0.00 1.00 0.00 0.00 62.75 62.90 4trx n ILE 38 Cb 0.58 0.60 -0.04 0.00 -0.71 0.00 0.00 39.64 40.08 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 3.80 0.63 0.00 0.38 3.64 -1.70 -2.71 116.57 120.61 4trx h LYS 39 Ca 0.00 -0.28 0.00 0.00 -1.27 0.00 0.00 60.65 59.10 4trx h LYS 39 Cb 0.86 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.66 4trx h LYS 39 CO 0.00 0.86 0.01 -2.30 -2.27 0.00 0.00 179.45 175.76 4trx n PRO 40 N -4.39 0.00 -0.12 1.90 -0.02 -1.26 0.17 135.00 131.28 4trx n PRO 40 Ca -0.03 0.10 -0.20 0.00 -2.02 0.00 0.00 63.50 61.35 4trx n PRO 40 Cb 0.38 -1.51 -0.10 0.00 -0.02 0.00 0.00 33.50 32.25 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 -0.08 6.00 3.01 -1.03 -3.96 117.46 120.35 4trx n PHE 41 Ca 0.00 0.00 -0.12 0.00 1.01 0.00 0.00 57.45 58.34 4trx n PHE 41 Cb 0.01 -0.91 -0.07 0.00 -0.01 0.00 0.00 39.48 38.50 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 -0.31 0.00 0.00 1.38 3.57 -0.71 -3.32 116.94 117.55 4trx h PHE 42 Ca -0.57 0.00 0.00 0.00 3.53 0.00 0.00 57.97 60.93 4trx h PHE 42 Cb 1.73 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.47 4trx h PHE 42 CO -0.01 0.74 0.02 1.58 -2.23 0.00 0.00 178.31 178.41 4trx n HIS 43 N -4.58 0.28 0.22 0.41 -0.00 0.46 -0.44 115.22 111.58 4trx n HIS 43 Ca -0.15 0.15 0.12 0.00 0.46 0.00 0.00 57.72 58.30 4trx n HIS 43 Cb 0.41 -0.72 0.07 0.00 -0.12 0.00 0.00 29.99 29.62 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 0.36 0.26 0.02 -1.65 -3.26 113.55 109.28 4trx h SER 44 Ca 0.00 -0.04 0.00 0.00 -0.84 0.00 0.00 61.79 60.91 4trx h SER 44 Cb 0.04 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.58 4trx h SER 44 CO 0.00 0.02 0.00 0.18 -1.14 0.00 0.00 176.83 175.89 4trx n LEU 45 N -2.63 0.00 -0.15 5.07 4.77 0.42 -2.83 117.00 121.66 4trx n LEU 45 Ca 0.01 0.41 0.19 0.00 -0.03 0.00 0.00 56.01 56.59 4trx n LEU 45 Cb 0.52 -0.41 0.57 0.00 -2.33 0.00 0.00 43.42 41.78 4trx n LEU 45 CO 0.38 -0.23 1.21 -1.28 -1.33 0.00 0.00 177.39 176.15 4trx h SER 46 N 0.00 0.27 0.00 -1.43 0.87 -1.70 -1.93 113.55 109.63 4trx h SER 46 Ca 0.00 0.02 -0.34 0.00 -1.23 0.00 0.00 61.79 60.23 4trx h SER 46 Cb 0.18 -0.03 -0.06 0.00 -0.44 0.00 0.00 62.40 62.05 4trx h SER 46 CO 0.00 0.13 -2.29 -0.62 -0.53 0.00 0.00 176.83 173.52 4trx n GLU 47 N -4.44 0.56 0.15 2.24 -0.58 -1.13 -4.37 120.64 113.07 4trx n GLU 47 Ca 0.15 0.14 -0.09 0.00 -0.42 0.00 0.00 57.16 56.94 4trx n GLU 47 Cb 0.63 -1.44 -0.05 0.00 -0.57 0.00 0.00 31.44 30.01 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 -0.09 -0.50 -2.99 3.49 1.63 -1.57 -3.18 116.57 113.36 4trx h LYS 48 Ca -0.51 0.03 -0.79 0.00 -0.85 0.00 0.00 60.65 58.53 4trx h LYS 48 Cb 1.75 0.11 -0.23 0.00 -0.60 0.00 0.00 32.23 33.27 4trx h LYS 48 CO -0.11 -0.33 1.34 0.66 -3.45 0.00 0.00 179.45 177.56 4trx n TYR 49 N -3.92 2.53 0.79 1.91 4.01 -0.74 -4.73 117.16 117.01 4trx n TYR 49 Ca -0.06 -2.65 0.07 0.00 -0.16 0.00 0.00 57.90 55.10 4trx n TYR 49 Cb 0.24 -1.51 0.39 0.00 -0.31 0.00 0.00 39.34 38.15 4trx n TYR 49 CO 0.00 0.00 0.00 -1.13 -0.46 0.00 0.00 176.86 175.27 4trx n SER 50 N 1.98 0.00 -0.80 7.72 3.41 -1.21 -1.58 113.62 123.15 4trx n SER 50 Ca 0.36 -0.22 0.12 0.00 -0.26 0.00 0.00 58.87 58.87 4trx n SER 50 Cb 0.32 -0.12 0.28 0.00 -0.26 0.00 0.00 64.21 64.44 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 -1.12 2.45 -4.28 4.04 5.15 -1.26 -4.89 115.26 115.35 4trx n ASN 51 Ca 0.09 -1.81 -0.20 0.00 -0.60 0.00 0.00 54.58 52.06 4trx n ASN 51 Cb 0.08 -0.06 -0.11 0.00 -0.53 0.00 0.00 39.78 39.15 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 -1.88 1.54 -0.01 3.44 1.01 -0.61 -4.76 120.40 119.14 4trx s VAL 52 Ca 0.33 -1.77 -0.02 0.00 0.00 0.00 0.00 61.98 60.52 4trx s VAL 52 Cb 0.20 -1.64 -0.04 0.00 0.00 0.00 0.00 36.38 34.90 4trx s VAL 52 CO 0.31 -0.34 0.17 -0.63 0.00 0.00 0.00 175.10 174.61 4trx s ILE 53 N -2.00 5.36 -0.05 2.22 1.01 -0.99 -4.39 121.20 122.37 4trx s ILE 53 Ca 0.11 -0.18 0.02 0.00 0.00 0.00 0.00 60.65 60.59 4trx s ILE 53 Cb -0.06 -3.50 0.02 0.00 0.01 0.00 0.00 42.46 38.93 4trx s ILE 53 CO 0.04 0.33 -0.07 -0.36 0.00 0.00 0.00 174.94 174.88 4trx s PHE 54 N -1.31 0.95 0.47 3.97 0.08 -1.26 -2.54 117.98 118.33 4trx s PHE 54 Ca 0.27 -0.29 0.07 0.00 0.12 0.00 0.00 56.93 57.10 4trx s PHE 54 Cb -0.13 -0.76 0.00 0.00 -0.57 0.00 0.00 43.02 41.57 4trx s PHE 54 CO 0.18 -0.19 0.40 -0.51 -0.10 0.00 0.00 175.22 174.99 4trx s LEU 55 N 0.72 3.14 -0.24 -0.37 1.02 -0.36 0.18 118.68 122.77 4trx s LEU 55 Ca -0.11 -0.93 -0.02 0.00 0.02 0.00 0.00 54.13 53.08 4trx s LEU 55 Cb -0.14 -1.71 0.12 0.00 0.02 0.00 0.00 46.19 44.49 4trx s LEU 55 CO 0.01 -0.83 0.30 -0.70 0.02 0.00 0.00 176.35 175.16 4trx s GLU 56 N -4.19 0.29 -0.12 1.70 -6.30 0.21 -2.63 118.70 107.65 4trx s GLU 56 Ca 0.44 0.24 -0.06 0.00 -2.50 0.00 0.00 54.97 53.10 4trx s GLU 56 Cb -0.02 -0.78 -0.04 0.00 0.00 0.00 0.00 34.13 33.29 4trx s GLU 56 CO 0.26 -0.76 0.09 0.08 0.02 0.00 0.00 175.26 174.96 4trx s VAL 57 N 2.43 5.06 -0.38 3.70 1.01 -1.06 -2.07 120.40 129.09 4trx s VAL 57 Ca 0.10 0.04 -0.12 0.00 0.00 0.00 0.00 61.98 62.00 4trx s VAL 57 Cb -0.15 -3.20 0.02 0.00 0.00 0.00 0.00 36.38 33.04 4trx s VAL 57 CO -0.19 0.58 0.24 -0.62 0.00 0.00 0.00 175.10 175.11 4trx s ASP 58 N -0.70 5.89 0.00 3.32 2.15 -1.26 -2.41 116.67 123.65 4trx s ASP 58 Ca 0.12 -0.84 0.00 0.00 0.43 0.00 0.00 52.55 52.27 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 -0.37 0.39 1.33 -0.17 0.00 0.00 175.17 176.38 4trx n VAL 59 N 5.07 0.00 -0.12 1.11 0.24 -1.04 -1.16 118.33 122.43 4trx n VAL 59 Ca -0.12 0.00 -0.23 0.00 -2.04 0.00 0.00 64.34 61.96 4trx n VAL 59 Cb 0.47 -0.25 -0.09 0.00 -1.47 0.00 0.00 33.84 32.50 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 -0.23 1.91 -0.01 -1.34 2.03 -1.26 -4.41 116.55 113.23 4trx n ASP 60 Ca 0.00 0.39 0.07 0.00 0.52 0.00 0.00 54.79 55.77 4trx n ASP 60 Cb 0.04 -0.86 -0.13 0.00 -0.72 0.00 0.00 41.12 39.46 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 1.21 -2.23 1.67 2.03 -1.17 -4.42 116.55 109.29 4trx n ASP 61 Ca -0.39 0.00 -0.27 0.00 0.52 0.00 0.00 54.79 54.65 4trx n ASP 61 Cb 0.72 1.69 0.13 0.00 -0.72 0.00 0.00 41.12 42.95 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 1.37 0.00 0.20 0.00 4.20 -1.77 -1.02 115.11 118.08 4trx h GLN 63 Ca 0.60 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 59.30 4trx h GLN 63 Cb 2.00 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.78 4trx h GLN 63 CO 1.26 0.00 -0.09 0.38 -0.67 0.00 0.00 178.83 179.70 4trx h ASP 64 N 0.00 -0.22 -0.67 1.46 2.03 -1.94 -1.52 116.42 115.55 4trx h ASP 64 Ca 0.00 -0.28 0.01 0.00 -0.73 0.00 0.00 57.03 56.03 4trx h ASP 64 Cb 0.52 0.06 -0.03 0.00 -0.83 0.00 0.00 39.33 39.05 4trx h ASP 64 CO 0.00 0.31 0.44 0.58 -1.03 0.00 0.00 179.24 179.55 4trx h VAL 65 N -0.92 1.16 -0.10 4.15 2.07 -1.54 -1.89 116.25 119.19 4trx h VAL 65 Ca -0.03 -0.31 0.01 0.00 0.82 0.00 0.00 66.70 67.20 4trx h VAL 65 Cb 0.49 0.18 -0.01 0.00 -1.52 0.00 0.00 31.29 30.43 4trx h VAL 65 CO 0.04 0.16 0.00 0.00 0.02 0.00 0.00 177.57 177.80 4trx h ALA 66 N 1.25 0.08 0.00 1.67 0.00 -1.50 0.15 119.26 120.93 4trx h ALA 66 Ca 0.25 0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.19 4trx h ALA 66 Cb -0.08 0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.75 4trx h ALA 66 CO -0.06 -0.46 0.00 0.43 0.00 0.00 0.00 179.25 179.16 4trx n SER 67 N -5.11 0.20 0.08 0.00 7.64 -0.57 -0.91 113.62 114.94 4trx n SER 67 Ca -0.05 0.58 -0.13 0.00 1.01 0.00 0.00 58.87 60.29 4trx n SER 67 Cb 0.06 -0.61 -0.13 0.00 -1.01 0.00 0.00 64.21 62.52 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 0.18 -0.00 1.43 4.22 0.10 -3.20 114.58 117.30 4trx h GLU 68 Ca 0.00 -0.30 0.00 0.00 0.08 0.00 0.00 59.36 59.14 4trx h GLU 68 Cb 0.05 0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.41 4trx h GLU 68 CO 0.00 1.11 -0.35 0.00 -2.18 0.00 0.00 179.01 177.59 4trx n GLU 70 N -1.04 -5.51 -3.02 0.00 2.13 -0.80 -4.99 120.64 107.41 4trx n GLU 70 Ca 0.09 0.64 -0.31 0.00 0.66 0.00 0.00 57.16 58.24 4trx n GLU 70 Cb 0.34 -5.07 -0.05 0.00 0.27 0.00 0.00 31.44 26.93 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 -3.26 4.73 0.00 6.31 1.01 -1.21 -4.97 120.40 123.01 4trx s VAL 71 Ca 0.19 0.79 0.05 0.00 0.00 0.00 0.00 61.98 63.01 4trx s VAL 71 Cb -0.09 -3.66 0.07 0.00 0.00 0.00 0.00 36.38 32.71 4trx s VAL 71 CO 0.56 -0.33 0.97 1.17 0.00 0.00 0.00 175.10 177.47 4trx n LYS 72 N -0.77 0.00 -3.64 2.72 3.00 -1.26 -4.90 118.16 113.30 4trx n LYS 72 Ca 0.03 -1.06 -0.05 0.00 -0.00 0.00 0.00 58.31 57.23 4trx n LYS 72 Cb 0.53 -0.33 -0.07 0.00 0.00 0.00 0.00 35.03 35.17 4trx n LYS 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 4trx s THR 74 N 0.60 2.37 0.47 0.00 -4.23 -1.26 -4.05 115.64 109.53 4trx s THR 74 Ca -0.01 -1.98 -0.19 0.00 -1.18 0.00 0.00 61.69 58.33 4trx s THR 74 Cb -0.04 -2.12 -0.09 0.00 1.34 0.00 0.00 72.50 71.58 4trx s THR 74 CO -0.11 -0.08 0.98 -2.16 -0.54 0.00 0.00 174.62 172.71 4trx s PRO 75 N -2.58 4.04 -0.07 3.99 0.04 -1.26 -4.94 135.00 134.21 4trx s PRO 75 Ca 0.20 1.12 0.01 0.00 0.04 0.00 0.00 61.00 62.37 4trx s PRO 75 Cb -0.08 -2.15 0.02 0.00 0.04 0.00 0.00 34.50 32.33 4trx s PRO 75 CO 0.09 -0.20 -0.08 0.99 0.04 0.00 0.00 177.00 177.84 4trx s THR 76 N -2.27 0.92 -0.16 1.26 2.01 0.80 -2.72 115.64 115.48 4trx s THR 76 Ca 0.62 -0.31 -0.08 0.00 0.31 0.00 0.00 61.69 62.23 4trx s THR 76 Cb -0.11 -0.90 -0.04 0.00 0.01 0.00 0.00 72.50 71.46 4trx s THR 76 CO 0.20 0.32 0.13 -0.36 -0.69 0.00 0.00 174.62 174.22 4trx s PHE 77 N 1.07 3.50 0.10 4.92 0.08 -0.92 -0.44 117.98 126.30 4trx s PHE 77 Ca -0.07 0.43 0.07 0.00 0.12 0.00 0.00 56.93 57.47 4trx s PHE 77 Cb -0.14 -2.04 -0.03 0.00 -0.57 0.00 0.00 43.02 40.23 4trx s PHE 77 CO -0.01 0.52 -0.17 -0.65 -0.10 0.00 0.00 175.22 174.81 4trx s GLN 78 N -0.38 1.01 -0.11 0.44 -1.52 -0.67 -1.71 119.66 116.72 4trx s GLN 78 Ca 0.12 -1.13 0.03 0.00 -1.95 0.00 0.00 55.36 52.42 4trx s GLN 78 Cb -0.12 -1.10 -0.01 0.00 -0.22 0.00 0.00 33.01 31.57 4trx s GLN 78 CO 0.01 0.24 -0.20 -0.06 -0.25 0.00 0.00 175.29 175.03 4trx s PHE 79 N -1.47 2.64 -0.07 0.91 0.40 0.75 -0.86 117.98 120.28 4trx s PHE 79 Ca 0.05 -0.90 0.02 0.00 -0.60 0.00 0.00 56.93 55.50 4trx s PHE 79 Cb -0.09 -1.75 0.02 0.00 0.51 0.00 0.00 43.02 41.71 4trx s PHE 79 CO 0.04 -0.34 -0.11 -0.06 0.70 0.00 0.00 175.22 175.44 4trx s PHE 80 N 0.32 1.46 -0.38 0.36 0.08 0.10 -1.92 117.98 118.00 4trx s PHE 80 Ca -0.16 -0.57 -0.09 0.00 0.12 0.00 0.00 56.93 56.23 4trx s PHE 80 Cb -0.17 -1.09 0.04 0.00 -0.57 0.00 0.00 43.02 41.23 4trx s PHE 80 CO 0.08 -0.32 0.19 0.21 -0.10 0.00 0.00 175.22 175.28 4trx s LYS 81 N 0.83 2.70 0.00 0.44 2.47 0.46 -2.03 119.74 124.61 4trx s LYS 81 Ca -0.11 -1.21 0.00 0.00 -1.56 0.00 0.00 55.97 53.09 4trx s LYS 81 Cb -0.15 -3.66 0.00 0.00 -1.46 0.00 0.00 37.83 32.56 4trx s LYS 81 CO 0.02 -0.76 0.00 1.17 0.16 0.00 0.00 175.35 175.94 4trx n LYS 82 N 4.92 0.00 0.00 4.03 4.81 -1.26 -0.97 118.16 129.69 4trx n LYS 82 Ca -0.11 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.33 4trx n LYS 82 Cb 0.45 -3.95 0.00 0.00 0.02 0.00 0.00 35.03 31.54 4trx n LYS 82 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 4trx n GLY 83 N -2.00 1.56 3.65 3.14 0.00 -1.26 -4.80 105.19 105.47 4trx n GLY 83 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.63 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 0.00 4.14 0.44 1.61 1.11 -0.15 -4.99 119.66 121.83 4trx s GLN 84 Ca 0.00 0.26 -0.25 0.00 0.01 0.00 0.00 55.36 55.37 4trx s GLN 84 Cb 0.00 -3.57 -0.09 0.00 -1.01 0.00 0.00 33.01 28.34 4trx s GLN 84 CO 0.00 -0.14 1.41 1.17 0.01 0.00 0.00 175.29 177.74 4trx n LYS 85 N 4.81 2.21 0.00 2.91 4.81 -1.26 -0.40 118.16 131.24 4trx n LYS 85 Ca -0.07 0.79 0.00 0.00 -0.87 0.00 0.00 58.31 58.16 4trx n LYS 85 Cb 0.51 -2.59 0.00 0.00 0.02 0.00 0.00 35.03 32.97 4trx n LYS 85 CO 0.00 0.00 0.00 1.33 1.17 0.00 0.00 177.40 179.90 4trx n VAL 86 N -0.19 0.00 -3.85 3.15 0.24 -0.81 -4.84 118.33 112.04 4trx n VAL 86 Ca 0.05 0.00 -0.11 0.00 -2.04 0.00 0.00 64.34 62.24 4trx n VAL 86 Cb 0.41 0.00 -0.09 0.00 -1.47 0.00 0.00 33.84 32.69 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 -0.49 0.02 -0.29 7.63 0.00 -1.23 -5.01 107.32 107.95 4trx s GLY 87 Ca 0.00 -0.21 -0.13 0.00 0.00 0.00 0.00 44.72 44.38 4trx s GLY 87 CO 0.00 -0.38 0.79 1.85 0.00 0.00 0.00 173.10 175.36 4trx s GLU 88 N -2.23 0.51 -0.18 2.90 2.12 -1.26 -0.18 118.70 120.38 4trx s GLU 88 Ca -0.08 1.12 -0.12 0.00 0.36 0.00 0.00 54.97 56.25 4trx s GLU 88 Cb -0.03 0.49 0.06 0.00 0.26 0.00 0.00 34.13 34.91 4trx s GLU 88 CO -0.02 -0.15 0.45 -0.59 -0.54 0.00 0.00 175.26 174.41 4trx s PHE 89 N 2.29 -0.61 0.45 5.30 -0.12 -0.70 -5.03 117.98 119.56 4trx s PHE 89 Ca -0.06 1.34 0.07 0.00 -0.05 0.00 0.00 56.93 58.22 4trx s PHE 89 Cb -0.08 0.26 -0.02 0.00 -0.63 0.00 0.00 43.02 42.55 4trx s PHE 89 CO -0.18 -0.32 0.27 -1.54 -0.05 0.00 0.00 175.22 173.40 4trx s SER 90 N 1.00 4.61 0.00 1.98 1.04 -1.26 -2.16 113.70 118.90 4trx s SER 90 Ca -0.06 -1.07 0.00 0.00 0.48 0.00 0.00 55.95 55.30 4trx s SER 90 Cb -0.06 -0.25 0.00 0.00 0.10 0.00 0.00 66.02 65.81 4trx s SER 90 CO -0.09 -0.71 0.00 0.61 0.98 0.00 0.00 173.24 174.03 4trx n GLY 91 N -1.43 3.77 3.57 7.32 0.00 -1.10 -4.93 105.19 112.38 4trx n GLY 91 Ca -0.01 -1.41 -0.17 0.00 0.00 0.00 0.00 46.02 44.43 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 -0.50 0.85 -0.18 4.61 0.00 -1.26 -4.81 121.76 120.47 4trx s ALA 92 Ca 0.00 -1.22 -0.04 0.00 0.00 0.00 0.00 51.96 50.70 4trx s ALA 92 Cb 0.00 -4.62 0.09 0.00 0.00 0.00 0.00 23.12 18.59 4trx s ALA 92 CO 0.00 -6.01 0.28 1.21 0.00 0.00 0.00 175.76 171.24 4trx s ASN 93 N 9.40 0.65 -0.18 0.00 3.04 -1.26 -5.03 114.94 121.57 4trx s ASN 93 Ca 0.84 0.25 -0.13 0.00 0.04 0.00 0.00 52.86 53.87 4trx s ASN 93 Cb -0.09 0.72 -0.22 0.00 -1.54 0.00 0.00 41.25 40.13 4trx s ASN 93 CO 0.10 -0.28 0.21 0.29 -3.04 0.00 0.00 177.10 174.38 4trx n LYS 94 N 5.35 0.66 0.29 0.43 4.01 -1.26 -3.96 118.16 123.68 4trx n LYS 94 Ca -0.05 0.38 0.13 0.00 -0.51 0.00 0.00 58.31 58.26 4trx n LYS 94 Cb 0.50 -1.70 0.70 0.00 -0.51 0.00 0.00 35.03 34.02 4trx n LYS 94 CO 0.00 0.00 0.00 1.49 -1.11 0.00 0.00 177.40 177.78 4trx h GLU 95 N -0.43 0.00 0.20 1.97 4.57 -2.00 0.15 114.58 119.04 4trx h GLU 95 Ca -0.43 0.00 -0.29 0.00 -1.18 0.00 0.00 59.36 57.47 4trx h GLU 95 Cb 1.71 0.00 0.03 0.00 -0.16 0.00 0.00 28.75 30.33 4trx h GLU 95 CO -0.08 0.00 -1.29 -0.22 -1.18 0.00 0.00 179.01 176.24 4trx h LYS 96 N 0.00 0.43 -0.92 1.92 1.63 -2.00 -3.30 116.57 114.32 4trx h LYS 96 Ca 0.00 -0.73 0.24 0.00 -0.85 0.00 0.00 60.65 59.32 4trx h LYS 96 Cb 0.65 0.27 -0.13 0.00 -0.60 0.00 0.00 32.23 32.42 4trx h LYS 96 CO 0.00 1.35 0.41 -0.07 -3.45 0.00 0.00 179.45 177.69 4trx h LEU 97 N -0.06 0.32 0.00 5.20 3.38 -0.81 0.19 115.31 123.53 4trx h LEU 97 Ca -0.23 0.17 0.00 0.00 0.09 0.00 0.00 57.88 57.90 4trx h LEU 97 Cb 1.96 0.15 0.00 0.00 0.09 0.00 0.00 40.66 42.87 4trx h LEU 97 CO 0.21 -0.05 0.00 1.21 0.09 0.00 0.00 178.44 179.90 4trx n GLU 98 N -5.07 0.00 -0.24 1.13 2.13 -1.21 -0.10 120.64 117.28 4trx n GLU 98 Ca 0.24 0.60 0.04 0.00 0.66 0.00 0.00 57.16 58.70 4trx n GLU 98 Cb 0.73 -1.46 0.16 0.00 0.27 0.00 0.00 31.44 31.14 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 -1.75 0.94 -0.38 4.31 0.00 -1.56 -0.31 119.26 120.50 4trx h ALA 99 Ca 0.00 0.12 0.07 0.00 0.00 0.00 0.00 54.91 55.11 4trx h ALA 99 Cb 0.00 0.13 -0.07 0.00 0.00 0.00 0.00 17.79 17.85 4trx h ALA 99 CO 0.00 -0.25 -0.06 1.15 0.00 0.00 0.00 179.25 180.09 4trx h THR 100 N 0.37 0.65 -0.84 0.00 2.02 -0.41 0.12 112.91 114.82 4trx h THR 100 Ca 0.38 -0.01 0.04 0.00 0.77 0.00 0.00 66.41 67.59 4trx h THR 100 Cb 0.58 0.61 -0.05 0.00 -1.74 0.00 0.00 68.15 67.55 4trx h THR 100 CO -0.41 0.01 0.54 0.40 0.37 0.00 0.00 175.52 176.42 4trx h ILE 101 N 0.04 1.10 0.00 3.11 2.04 0.11 0.63 117.51 124.54 4trx h ILE 101 Ca 0.19 -0.35 0.00 0.00 1.00 0.00 0.00 64.86 65.70 4trx h ILE 101 Cb 0.28 -0.01 0.00 0.00 -0.74 0.00 0.00 36.82 36.35 4trx h ILE 101 CO -0.36 0.19 0.00 -3.20 0.00 0.00 0.00 178.15 174.77 4trx n ASN 102 N -4.58 0.34 0.02 1.72 2.85 0.23 -0.56 115.26 115.29 4trx n ASN 102 Ca 0.11 0.64 -0.19 0.00 -0.11 0.00 0.00 54.58 55.03 4trx n ASN 102 Cb 0.11 -0.69 -0.11 0.00 1.24 0.00 0.00 39.78 40.33 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 0.52 -0.00 1.20 4.81 0.22 -3.34 114.58 118.00 4trx h GLU 103 Ca 0.00 -0.58 0.00 0.00 -0.13 0.00 0.00 59.36 58.65 4trx h GLU 103 Cb 0.07 0.17 0.00 0.00 0.63 0.00 0.00 28.75 29.62 4trx h GLU 103 CO 0.00 1.20 -0.69 1.28 -0.73 0.00 0.00 179.01 180.07 4trx n LEU 104 N -4.06 1.20 0.00 1.64 4.77 -0.75 -5.12 117.00 114.68 4trx n LEU 104 Ca -0.11 -0.59 0.01 0.00 -0.03 0.00 0.00 56.01 55.29 4trx n LEU 104 Cb 0.77 0.00 0.08 0.00 -2.33 0.00 0.00 43.42 41.94 4trx n LEU 104 CO 0.51 0.26 0.32 0.55 -1.33 0.00 0.00 177.39 177.70