#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 1.75 -4.05 2.03 0.31 -1.26 -4.69 118.33 112.41 4trx n VAL 2 Ca 0.00 -0.50 -0.14 0.00 -0.01 0.00 0.00 64.34 63.69 4trx n VAL 2 Cb 0.00 -0.53 -0.13 0.00 -0.91 0.00 0.00 33.84 32.27 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 -1.82 0.32 -0.12 5.55 2.20 -0.51 -4.99 119.74 120.37 4trx s LYS 3 Ca 0.66 -0.27 -0.07 0.00 -0.36 0.00 0.00 55.97 55.93 4trx s LYS 3 Cb -0.46 -0.24 -0.04 0.00 -1.51 0.00 0.00 37.83 35.58 4trx s LYS 3 CO 0.57 0.06 0.13 -1.14 -0.36 0.00 0.00 175.35 174.61 4trx s GLN 4 N -0.45 3.43 0.65 4.03 0.74 -1.26 0.15 119.66 126.95 4trx s GLN 4 Ca -0.02 -0.15 -0.08 0.00 0.05 0.00 0.00 55.36 55.16 4trx s GLN 4 Cb -0.04 -3.17 0.14 0.00 1.10 0.00 0.00 33.01 31.04 4trx s GLN 4 CO -0.00 0.76 0.88 -0.89 -0.55 0.00 0.00 175.29 175.49 4trx n ILE 5 N 2.03 0.00 0.00 -2.34 2.08 -1.22 -4.94 119.36 114.98 4trx n ILE 5 Ca -0.20 -0.89 0.00 0.00 0.56 0.00 0.00 62.75 62.23 4trx n ILE 5 Cb 0.55 -1.40 0.00 0.00 -0.75 0.00 0.00 39.64 38.03 4trx n ILE 5 CO 0.00 0.00 0.00 1.21 0.56 0.00 0.00 176.55 178.32 4trx n GLU 6 N -2.80 0.00 -4.08 0.38 2.13 -1.26 -4.87 120.64 110.15 4trx n GLU 6 Ca 0.12 0.00 -0.16 0.00 0.66 0.00 0.00 57.16 57.78 4trx n GLU 6 Cb 0.43 -0.34 -0.04 0.00 0.27 0.00 0.00 31.44 31.76 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 -1.82 -1.23 -0.03 4.31 3.41 -1.26 -4.62 113.62 112.39 4trx n SER 7 Ca 0.00 -3.00 -0.15 0.00 -0.26 0.00 0.00 58.87 55.46 4trx n SER 7 Cb 0.00 2.37 -0.12 0.00 -0.26 0.00 0.00 64.21 66.20 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 0.12 -1.09 4.33 3.64 -1.94 -2.03 116.57 119.61 4trx h LYS 8 Ca -0.27 -0.16 0.29 0.00 -1.27 0.00 0.00 60.65 59.25 4trx h LYS 8 Cb 1.21 0.05 -0.08 0.00 -0.41 0.00 0.00 32.23 33.00 4trx h LYS 8 CO 0.37 0.97 0.73 1.15 -2.27 0.00 0.00 179.45 180.40 4trx h THR 9 N -0.66 0.47 0.03 1.00 2.02 -1.98 0.34 112.91 114.14 4trx h THR 9 Ca -0.03 -0.09 -0.05 0.00 0.77 0.00 0.00 66.41 67.01 4trx h THR 9 Cb 1.07 0.19 0.01 0.00 -1.74 0.00 0.00 68.15 67.68 4trx h THR 9 CO 0.04 0.05 -0.20 0.00 0.37 0.00 0.00 175.52 175.78 4trx h ALA 10 N 1.56 -0.02 -1.68 6.16 0.00 -1.97 -3.23 119.26 120.08 4trx h ALA 10 Ca 0.59 -0.54 0.49 0.00 0.00 0.00 0.00 54.91 55.45 4trx h ALA 10 Cb 1.77 0.02 -0.07 0.00 0.00 0.00 0.00 17.79 19.51 4trx h ALA 10 CO -0.21 0.09 1.28 0.35 0.00 0.00 0.00 179.25 180.75 4trx h PHE 11 N -0.81 0.00 0.12 0.00 3.57 -0.17 0.38 116.94 120.02 4trx h PHE 11 Ca -0.03 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.46 4trx h PHE 11 Cb 1.14 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.88 4trx h PHE 11 CO 0.25 0.00 -0.06 1.96 -2.23 0.00 0.00 178.31 178.23 4trx h GLN 12 N 0.00 -0.16 -0.93 1.11 4.20 -1.46 -3.20 115.11 114.66 4trx h GLN 12 Ca 0.80 0.01 0.17 0.00 0.06 0.00 0.00 58.65 59.69 4trx h GLN 12 Cb 3.35 0.04 -0.08 0.00 0.30 0.00 0.00 27.48 31.09 4trx h GLN 12 CO -0.01 0.18 0.60 0.93 -0.67 0.00 0.00 178.83 179.86 4trx h GLU 13 N -0.98 0.66 -0.45 1.46 5.08 -0.38 -0.35 114.58 119.61 4trx h GLU 13 Ca -0.02 -0.04 0.05 0.00 -1.00 0.00 0.00 59.36 58.35 4trx h GLU 13 Cb 0.42 -0.15 -0.05 0.00 0.50 0.00 0.00 28.75 29.47 4trx h GLU 13 CO 0.03 0.44 0.19 0.00 -1.00 0.00 0.00 179.01 178.66 4trx h ALA 14 N 1.60 0.56 0.00 3.43 0.00 -1.03 0.36 119.26 124.18 4trx h ALA 14 Ca 0.49 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.44 4trx h ALA 14 Cb 0.84 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.62 4trx h ALA 14 CO -0.25 -0.19 0.00 1.28 0.00 0.00 0.00 179.25 180.09 4trx n LEU 15 N -4.97 0.05 -0.03 0.00 4.77 -0.19 -0.93 117.00 115.70 4trx n LEU 15 Ca 0.04 0.51 -0.04 0.00 -0.03 0.00 0.00 56.01 56.49 4trx n LEU 15 Cb 0.15 -0.51 -0.13 0.00 -2.33 0.00 0.00 43.42 40.61 4trx n LEU 15 CO 0.27 -0.29 -0.68 -0.67 -1.33 0.00 0.00 177.39 174.69 4trx n ASP 16 N -1.55 0.47 -0.98 -1.43 -0.08 0.99 -4.06 116.55 109.91 4trx n ASP 16 Ca 0.03 0.21 0.12 0.00 -1.51 0.00 0.00 54.79 53.64 4trx n ASP 16 Cb 0.16 0.62 0.12 0.00 2.34 0.00 0.00 41.12 44.36 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 -2.52 2.45 0.62 -1.67 0.00 0.33 -4.16 120.51 115.55 4trx n ALA 17 Ca -0.18 -0.74 0.04 0.00 0.00 0.00 0.00 53.44 52.56 4trx n ALA 17 Cb 0.95 -0.81 0.15 0.00 0.00 0.00 0.00 19.45 19.73 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 1.36 2.78 -1.00 0.00 0.00 -0.11 -4.98 120.51 118.57 4trx n ALA 18 Ca 0.15 -0.65 0.00 0.00 0.00 0.00 0.00 53.44 52.94 4trx n ALA 18 Cb 0.60 -1.02 0.00 0.00 0.00 0.00 0.00 19.45 19.03 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 0.57 2.43 0.00 0.00 0.00 -1.26 -3.77 105.19 103.16 4trx n GLY 19 Ca 0.10 0.32 0.00 0.00 0.00 0.00 0.00 46.02 46.44 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 10.91 0.00 -4.28 1.61 8.00 -1.26 -4.57 116.55 126.97 4trx n ASP 20 Ca 0.00 0.00 -0.38 0.00 0.71 0.00 0.00 54.79 55.12 4trx n ASP 20 Cb 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 41.12 41.13 4trx n ASP 20 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 4trx n LYS 21 N -0.02 0.13 -1.47 -1.24 5.02 -1.25 -4.29 118.16 115.03 4trx n LYS 21 Ca 0.00 0.05 -0.44 0.00 -2.02 0.00 0.00 58.31 55.90 4trx n LYS 21 Cb 0.00 -1.26 -0.01 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 1.83 0.08 -3.69 -0.35 4.77 -1.26 -4.73 117.00 113.65 4trx n LEU 22 Ca 0.07 1.05 -0.30 0.00 -0.03 0.00 0.00 56.01 56.81 4trx n LEU 22 Cb 0.49 -1.11 -0.14 0.00 -2.33 0.00 0.00 43.42 40.33 4trx n LEU 22 CO 0.53 -2.50 -0.31 -0.69 -1.33 0.00 0.00 177.39 173.08 4trx s VAL 23 N -1.22 0.85 -0.25 4.08 1.01 -0.58 -1.88 120.40 122.42 4trx s VAL 23 Ca 0.62 -1.64 -0.11 0.00 0.00 0.00 0.00 61.98 60.84 4trx s VAL 23 Cb -0.73 -1.63 -0.05 0.00 0.00 0.00 0.00 36.38 33.97 4trx s VAL 23 CO 0.58 -0.76 0.19 -0.69 0.00 0.00 0.00 175.10 174.42 4trx s VAL 24 N 1.31 5.33 0.20 2.92 1.01 -1.07 -0.01 120.40 130.10 4trx s VAL 24 Ca 0.12 0.22 -0.03 0.00 0.00 0.00 0.00 61.98 62.30 4trx s VAL 24 Cb -0.19 -3.53 -0.05 0.00 0.00 0.00 0.00 36.38 32.61 4trx s VAL 24 CO -0.18 0.32 0.42 -0.69 0.00 0.00 0.00 175.10 174.97 4trx s VAL 25 N 1.24 5.15 -0.48 2.92 1.01 0.66 -2.59 120.40 128.31 4trx s VAL 25 Ca 0.08 -0.15 0.03 0.00 0.00 0.00 0.00 61.98 61.95 4trx s VAL 25 Cb -0.14 -3.70 0.13 0.00 0.00 0.00 0.00 36.38 32.67 4trx s VAL 25 CO 0.06 -0.14 0.24 -0.62 0.00 0.00 0.00 175.10 174.65 4trx s ASP 26 N -2.93 4.05 -0.76 3.32 2.15 -0.74 -2.06 116.67 119.69 4trx s ASP 26 Ca 0.40 -2.82 -0.26 0.00 0.43 0.00 0.00 52.55 50.30 4trx s ASP 26 Cb -0.11 -1.38 0.02 0.00 -0.30 0.00 0.00 42.92 41.14 4trx s ASP 26 CO 0.28 -0.25 1.44 -0.36 -0.17 0.00 0.00 175.17 176.11 4trx s PHE 27 N 0.02 2.18 0.01 -5.34 0.08 0.96 -2.23 117.98 113.66 4trx s PHE 27 Ca 0.17 0.02 0.00 0.00 0.12 0.00 0.00 56.93 57.24 4trx s PHE 27 Cb -0.25 -4.52 0.00 0.00 -0.57 0.00 0.00 43.02 37.68 4trx s PHE 27 CO -0.00 -2.09 0.01 -1.13 -0.10 0.00 0.00 175.22 171.91 4trx n SER 28 N 10.12 -0.03 -4.60 1.36 3.41 -1.04 -0.01 113.62 122.84 4trx n SER 28 Ca 0.12 -1.05 -0.32 0.00 -0.26 0.00 0.00 58.87 57.35 4trx n SER 28 Cb 0.50 0.06 -0.10 0.00 -0.26 0.00 0.00 64.21 64.41 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 -1.70 3.03 -0.08 7.33 0.00 -1.26 -2.04 121.76 127.03 4trx s ALA 29 Ca 0.01 -1.00 0.10 0.00 0.00 0.00 0.00 51.96 51.07 4trx s ALA 29 Cb -0.00 -1.15 -0.24 0.00 0.00 0.00 0.00 23.12 21.73 4trx s ALA 29 CO 0.01 0.61 0.50 -2.37 0.00 0.00 0.00 175.76 174.51 4trx n THR 30 N 1.62 1.60 -0.04 0.00 5.66 -1.26 -4.28 114.28 117.59 4trx n THR 30 Ca -0.16 -0.78 -0.13 0.00 -3.05 0.00 0.00 64.05 59.93 4trx n THR 30 Cb 0.53 -1.07 -0.08 0.00 -1.55 0.00 0.00 70.33 68.16 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 0.01 0.33 -2.66 1.09 5.08 -2.01 -3.45 115.95 114.33 4trx h TRP 31 Ca -0.35 -0.10 -0.52 0.00 1.08 0.00 0.00 58.89 58.99 4trx h TRP 31 Cb 2.05 -0.07 0.23 0.00 -3.00 0.00 0.00 29.16 28.37 4trx h TRP 31 CO 0.01 0.71 -1.17 0.00 -1.28 0.00 0.00 178.44 176.72 4trx n GLY 33 N 2.25 -0.54 0.35 0.00 0.00 -1.26 -4.17 105.19 101.82 4trx n GLY 33 Ca 0.03 -0.10 0.15 0.00 0.00 0.00 0.00 46.02 46.10 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 -0.35 0.67 0.00 1.61 0.11 -1.98 0.71 132.00 132.78 4trx h PRO 34 Ca 0.00 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 66.05 4trx h PRO 34 Cb 0.30 -0.15 -0.00 0.00 0.11 0.00 0.00 31.00 31.26 4trx h PRO 34 CO 0.00 0.44 -0.09 0.00 -0.21 0.00 0.00 178.00 178.14 4trx n LYS 36 N -3.94 2.45 0.06 0.00 4.81 0.24 -3.87 118.16 117.89 4trx n LYS 36 Ca -0.02 -2.19 0.13 0.00 -0.87 0.00 0.00 58.31 55.35 4trx n LYS 36 Cb 0.18 -1.51 0.40 0.00 0.02 0.00 0.00 35.03 34.13 4trx n LYS 36 CO 0.00 0.00 0.00 -0.12 1.17 0.00 0.00 177.40 178.45 4trx n MET 37 N 1.38 0.17 -0.10 1.64 1.56 -0.01 -2.75 117.12 119.01 4trx n MET 37 Ca 0.20 0.11 0.11 0.00 -0.27 0.00 0.00 57.70 57.84 4trx n MET 37 Cb 0.58 -1.66 0.33 0.00 2.15 0.00 0.00 33.22 34.62 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 -1.94 0.25 -0.11 1.12 -0.00 -1.24 -4.37 119.36 113.07 4trx n ILE 38 Ca 0.05 -0.43 -0.07 0.00 -0.00 0.00 0.00 62.75 62.30 4trx n ILE 38 Cb 0.40 0.56 0.01 0.00 -0.00 0.00 0.00 39.64 40.60 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 2.81 0.39 0.00 0.38 3.64 -1.75 -1.12 116.57 120.93 4trx h LYS 39 Ca 0.00 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 4trx h LYS 39 Cb 0.62 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.35 4trx h LYS 39 CO 0.00 0.26 0.00 -2.30 -2.27 0.00 0.00 179.45 175.14 4trx n PRO 40 N -4.91 0.00 -0.08 1.90 -0.02 -1.26 0.49 135.00 131.11 4trx n PRO 40 Ca 0.01 0.29 -0.17 0.00 -2.02 0.00 0.00 63.50 61.61 4trx n PRO 40 Cb 0.08 -1.50 -0.06 0.00 -0.02 0.00 0.00 33.50 32.00 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 -1.29 0.00 0.07 6.00 3.01 -0.49 -4.07 117.46 120.69 4trx n PHE 41 Ca 0.00 0.00 -0.06 0.00 1.01 0.00 0.00 57.45 58.41 4trx n PHE 41 Cb 0.00 -0.60 -0.10 0.00 -0.01 0.00 0.00 39.48 38.77 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 -0.72 0.00 0.00 1.38 3.57 -1.16 -3.20 116.94 116.81 4trx h PHE 42 Ca -0.34 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.16 4trx h PHE 42 Cb 1.20 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.94 4trx h PHE 42 CO -0.15 0.92 -0.25 1.58 -2.23 0.00 0.00 178.31 178.18 4trx n HIS 43 N -3.31 0.33 0.14 0.41 -0.00 0.18 -3.40 115.22 109.58 4trx n HIS 43 Ca -0.01 0.10 0.07 0.00 0.46 0.00 0.00 57.72 58.34 4trx n HIS 43 Cb 0.91 -0.58 0.05 0.00 -0.12 0.00 0.00 29.99 30.25 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 0.30 0.26 0.02 -1.58 -3.19 113.55 109.36 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 0.61 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.15 4trx h SER 44 CO 0.00 0.26 0.00 0.18 -1.14 0.00 0.00 176.83 176.13 4trx n LEU 45 N -3.02 0.00 0.25 5.07 4.77 -1.22 -2.83 117.00 120.01 4trx n LEU 45 Ca 0.00 0.47 -0.16 0.00 -0.03 0.00 0.00 56.01 56.30 4trx n LEU 45 Cb 0.65 -0.47 -0.08 0.00 -2.33 0.00 0.00 43.42 41.19 4trx n LEU 45 CO 0.39 -0.32 0.67 -1.28 -1.33 0.00 0.00 177.39 175.51 4trx h SER 46 N 0.00 -0.78 0.11 -1.43 0.87 -1.76 -0.43 113.55 110.14 4trx h SER 46 Ca 0.00 0.06 -0.21 0.00 -1.23 0.00 0.00 61.79 60.41 4trx h SER 46 Cb 0.15 0.25 0.01 0.00 -0.44 0.00 0.00 62.40 62.36 4trx h SER 46 CO 0.00 -0.46 -1.00 -0.33 -0.53 0.00 0.00 176.83 174.52 4trx h GLU 47 N -0.70 0.24 0.24 2.24 4.39 -1.80 -3.37 114.58 115.82 4trx h GLU 47 Ca -0.04 -0.41 -0.01 0.00 0.34 0.00 0.00 59.36 59.24 4trx h GLU 47 Cb 0.60 0.15 -0.01 0.00 -0.10 0.00 0.00 28.75 29.39 4trx h GLU 47 CO 0.01 1.20 -0.25 -0.22 -1.16 0.00 0.00 179.01 178.59 4trx h LYS 48 N -0.43 -0.47 -4.69 2.33 1.63 -1.58 -3.29 116.57 110.07 4trx h LYS 48 Ca -0.20 0.03 -0.73 0.00 -0.85 0.00 0.00 60.65 58.91 4trx h LYS 48 Cb 1.62 0.11 -0.19 0.00 -0.60 0.00 0.00 32.23 33.17 4trx h LYS 48 CO 0.09 -0.31 0.90 0.71 -3.45 0.00 0.00 179.45 177.38 4trx s TYR 49 N -4.38 3.41 -1.76 1.91 2.02 -0.17 -4.76 117.35 113.62 4trx s TYR 49 Ca -0.09 -1.81 0.28 0.00 -0.37 0.00 0.00 57.07 55.09 4trx s TYR 49 Cb 0.02 -4.21 1.13 0.00 -0.40 0.00 0.00 41.96 38.50 4trx s TYR 49 CO 0.29 -1.36 1.80 -1.13 -1.57 0.00 0.00 175.55 173.58 4trx n SER 50 N 5.67 0.66 -1.48 2.29 3.41 -1.24 -3.44 113.62 119.49 4trx n SER 50 Ca 0.27 -0.74 0.08 0.00 -0.26 0.00 0.00 58.87 58.22 4trx n SER 50 Cb 0.46 -0.02 0.32 0.00 -0.26 0.00 0.00 64.21 64.71 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 -0.79 4.37 -3.96 4.04 5.15 -1.26 -4.90 115.26 117.91 4trx n ASN 51 Ca 0.15 -2.47 -0.09 0.00 -0.60 0.00 0.00 54.58 51.56 4trx n ASN 51 Cb 0.29 -0.56 -0.11 0.00 -0.53 0.00 0.00 39.78 38.87 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 -1.96 0.11 -0.07 3.44 1.01 -1.22 -4.63 120.40 117.07 4trx s VAL 52 Ca 0.45 -0.89 -0.08 0.00 0.00 0.00 0.00 61.98 61.45 4trx s VAL 52 Cb 0.30 -0.34 -0.04 0.00 0.00 0.00 0.00 36.38 36.30 4trx s VAL 52 CO 0.20 -0.49 0.22 -0.63 0.00 0.00 0.00 175.10 174.39 4trx s ILE 53 N -1.53 5.38 -0.06 2.22 1.01 -0.79 -5.01 121.20 122.43 4trx s ILE 53 Ca -0.15 0.32 0.03 0.00 0.00 0.00 0.00 60.65 60.85 4trx s ILE 53 Cb -0.09 -3.50 0.00 0.00 0.01 0.00 0.00 42.46 38.89 4trx s ILE 53 CO -0.01 0.56 -0.15 -0.36 0.00 0.00 0.00 174.94 174.98 4trx s PHE 54 N -1.09 1.63 0.18 3.97 0.08 -1.26 -2.59 117.98 118.90 4trx s PHE 54 Ca 0.19 -0.54 0.09 0.00 0.12 0.00 0.00 56.93 56.80 4trx s PHE 54 Cb -0.13 -1.14 -0.04 0.00 -0.57 0.00 0.00 43.02 41.14 4trx s PHE 54 CO 0.08 -0.23 -0.19 -0.51 -0.10 0.00 0.00 175.22 174.28 4trx s LEU 55 N 0.32 2.46 -0.22 -0.37 1.02 -1.07 -1.43 118.68 119.38 4trx s LEU 55 Ca -0.09 -0.89 -0.02 0.00 0.02 0.00 0.00 54.13 53.15 4trx s LEU 55 Cb -0.14 -0.90 0.07 0.00 0.02 0.00 0.00 46.19 45.24 4trx s LEU 55 CO 0.03 -0.01 0.03 -0.70 0.02 0.00 0.00 176.35 175.73 4trx s GLU 56 N -2.89 0.82 -0.15 1.70 2.12 0.12 -1.80 118.70 118.64 4trx s GLU 56 Ca 0.18 -0.63 -0.18 0.00 0.36 0.00 0.00 54.97 54.71 4trx s GLU 56 Cb -0.06 -2.17 -0.04 0.00 0.26 0.00 0.00 34.13 32.13 4trx s GLU 56 CO 0.08 -0.69 0.48 0.08 -0.54 0.00 0.00 175.26 174.67 4trx s VAL 57 N 1.74 5.17 -0.42 3.70 1.01 -0.95 -3.36 120.40 127.29 4trx s VAL 57 Ca -0.00 0.94 -0.20 0.00 0.00 0.00 0.00 61.98 62.72 4trx s VAL 57 Cb -0.17 -3.82 0.02 0.00 0.00 0.00 0.00 36.38 32.41 4trx s VAL 57 CO -0.11 0.28 0.58 -0.62 0.00 0.00 0.00 175.10 175.23 4trx s ASP 58 N 0.80 6.29 0.00 3.32 2.15 -1.26 -2.49 116.67 125.48 4trx s ASP 58 Ca 0.25 -0.38 0.00 0.00 0.43 0.00 0.00 52.55 52.85 4trx s ASP 58 Cb -0.15 -2.29 0.00 0.00 -0.30 0.00 0.00 42.92 40.18 4trx s ASP 58 CO 0.10 -0.69 0.35 1.33 -0.17 0.00 0.00 175.17 176.09 4trx n VAL 59 N 5.69 0.13 -0.10 1.11 0.24 -0.86 -1.92 118.33 122.62 4trx n VAL 59 Ca -0.03 0.00 -0.14 0.00 -2.04 0.00 0.00 64.34 62.13 4trx n VAL 59 Cb 0.48 -0.40 -0.05 0.00 -1.47 0.00 0.00 33.84 32.39 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 0.32 1.90 -0.00 -1.34 2.03 -1.26 -4.57 116.55 113.63 4trx n ASP 60 Ca 0.00 0.43 0.05 0.00 0.52 0.00 0.00 54.79 55.79 4trx n ASP 60 Cb 0.18 -0.82 -0.07 0.00 -0.72 0.00 0.00 41.12 39.68 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 -4.45 1.74 -2.15 1.67 2.03 -1.22 -4.50 116.55 109.67 4trx n ASP 61 Ca -0.23 -0.29 -0.25 0.00 0.52 0.00 0.00 54.79 54.54 4trx n ASP 61 Cb 0.55 1.30 0.13 0.00 -0.72 0.00 0.00 41.12 42.38 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 1.23 0.00 -0.39 0.00 1.08 -1.79 0.15 115.11 115.39 4trx h GLN 63 Ca 0.56 0.00 -0.08 0.00 -1.45 0.00 0.00 58.65 57.68 4trx h GLN 63 Cb 2.06 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 29.47 4trx h GLN 63 CO 1.14 0.00 -0.10 0.38 -0.95 0.00 0.00 178.83 179.30 4trx h ASP 64 N 0.00 0.65 0.62 1.46 3.04 -1.94 0.29 116.42 120.55 4trx h ASP 64 Ca 0.00 -0.18 -0.27 0.00 -3.24 0.00 0.00 57.03 53.34 4trx h ASP 64 Cb 0.25 -0.18 -0.02 0.00 -1.04 0.00 0.00 39.33 38.34 4trx h ASP 64 CO 0.00 0.79 -1.39 0.58 -2.04 0.00 0.00 179.24 177.18 4trx h VAL 65 N 0.61 1.29 -0.18 4.15 2.07 -1.30 -3.11 116.25 119.79 4trx h VAL 65 Ca 0.11 -2.98 -0.19 0.00 0.82 0.00 0.00 66.70 64.46 4trx h VAL 65 Cb 0.53 2.74 0.00 0.00 -1.52 0.00 0.00 31.29 33.04 4trx h VAL 65 CO 0.03 0.81 -0.66 0.00 0.02 0.00 0.00 177.57 177.78 4trx h ALA 66 N 0.73 0.51 0.00 1.67 0.00 -1.28 -2.67 119.26 118.22 4trx h ALA 66 Ca -0.18 -0.56 0.00 0.00 0.00 0.00 0.00 54.91 54.17 4trx h ALA 66 Cb 1.94 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.68 4trx h ALA 66 CO 0.14 0.70 0.00 0.43 0.00 0.00 0.00 179.25 180.52 4trx n SER 67 N -3.94 0.13 0.09 0.00 7.64 0.10 -2.63 113.62 115.02 4trx n SER 67 Ca -0.05 0.52 -0.16 0.00 1.01 0.00 0.00 58.87 60.20 4trx n SER 67 Cb 0.67 -0.56 -0.14 0.00 -1.01 0.00 0.00 64.21 63.18 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 0.25 -0.01 1.43 4.57 -1.40 -3.15 114.58 116.27 4trx h GLU 68 Ca 0.00 -0.42 0.00 0.00 -1.18 0.00 0.00 59.36 57.76 4trx h GLU 68 Cb 0.38 0.16 0.00 0.00 -0.16 0.00 0.00 28.75 29.13 4trx h GLU 68 CO 0.00 1.17 -0.01 0.00 -1.18 0.00 0.00 179.01 178.99 4trx n GLU 70 N -0.25 -6.16 -2.62 0.00 1.02 -1.10 -4.96 120.64 106.58 4trx n GLU 70 Ca 0.20 0.68 -0.30 0.00 -0.02 0.00 0.00 57.16 57.72 4trx n GLU 70 Cb 0.28 -5.57 -0.02 0.00 -0.02 0.00 0.00 31.44 26.10 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 -3.37 4.74 0.00 2.62 1.01 -1.16 -4.98 120.40 119.26 4trx s VAL 71 Ca 0.50 0.72 0.05 0.00 0.00 0.00 0.00 61.98 63.25 4trx s VAL 71 Cb -0.24 -3.76 0.09 0.00 0.00 0.00 0.00 36.38 32.46 4trx s VAL 71 CO 0.80 -0.67 0.95 1.17 0.00 0.00 0.00 175.10 177.35 4trx n LYS 72 N -1.64 0.00 -3.64 2.72 4.81 -1.26 -4.90 118.16 114.25 4trx n LYS 72 Ca 0.03 -1.04 -0.04 0.00 -0.87 0.00 0.00 58.31 56.39 4trx n LYS 72 Cb 0.54 -0.26 -0.07 0.00 0.02 0.00 0.00 35.03 35.26 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 1.09 3.07 0.49 0.00 -4.23 -1.26 -4.13 115.64 110.68 4trx s THR 74 Ca -0.06 -1.77 -0.18 0.00 -1.18 0.00 0.00 61.69 58.50 4trx s THR 74 Cb -0.04 -2.53 -0.09 0.00 1.34 0.00 0.00 72.50 71.18 4trx s THR 74 CO -0.13 -0.15 0.99 -2.16 -0.54 0.00 0.00 174.62 172.62 4trx s PRO 75 N -2.93 3.97 -0.09 3.99 0.04 -1.26 -4.94 135.00 133.78 4trx s PRO 75 Ca 0.25 1.08 0.01 0.00 0.04 0.00 0.00 61.00 62.38 4trx s PRO 75 Cb -0.08 -2.14 0.02 0.00 0.04 0.00 0.00 34.50 32.34 4trx s PRO 75 CO 0.15 -0.26 -0.09 0.99 0.04 0.00 0.00 177.00 177.83 4trx s THR 76 N -2.39 1.04 -0.17 1.26 2.01 0.99 -2.66 115.64 115.72 4trx s THR 76 Ca 0.61 -0.34 -0.08 0.00 0.31 0.00 0.00 61.69 62.19 4trx s THR 76 Cb -0.11 -1.02 -0.04 0.00 0.01 0.00 0.00 72.50 71.34 4trx s THR 76 CO 0.24 0.36 0.09 -0.36 -0.69 0.00 0.00 174.62 174.26 4trx s PHE 77 N 1.32 3.36 0.09 4.92 0.08 -0.96 -0.03 117.98 126.76 4trx s PHE 77 Ca -0.02 0.24 0.08 0.00 0.12 0.00 0.00 56.93 57.35 4trx s PHE 77 Cb -0.14 -2.06 -0.03 0.00 -0.57 0.00 0.00 43.02 40.22 4trx s PHE 77 CO -0.04 0.32 -0.20 -0.65 -0.10 0.00 0.00 175.22 174.56 4trx s GLN 78 N 0.02 1.10 -0.18 0.44 -0.21 -0.87 -1.76 119.66 118.21 4trx s GLN 78 Ca 0.07 -1.09 -0.02 0.00 0.02 0.00 0.00 55.36 54.35 4trx s GLN 78 Cb -0.12 -1.31 -0.01 0.00 1.00 0.00 0.00 33.01 32.58 4trx s GLN 78 CO 0.00 0.31 -0.10 -0.06 -2.12 0.00 0.00 175.29 173.32 4trx s PHE 79 N -1.12 2.88 -0.01 0.91 0.40 0.80 -0.25 117.98 121.58 4trx s PHE 79 Ca 0.05 -0.94 0.06 0.00 -0.60 0.00 0.00 56.93 55.51 4trx s PHE 79 Cb -0.10 -1.98 -0.02 0.00 0.51 0.00 0.00 43.02 41.44 4trx s PHE 79 CO 0.04 -0.46 -0.21 -0.06 0.70 0.00 0.00 175.22 175.22 4trx s PHE 80 N 1.03 1.87 -0.05 0.36 0.08 0.98 -2.22 117.98 120.02 4trx s PHE 80 Ca -0.01 -0.35 -0.02 0.00 0.12 0.00 0.00 56.93 56.67 4trx s PHE 80 Cb -0.15 -1.20 0.03 0.00 -0.57 0.00 0.00 43.02 41.13 4trx s PHE 80 CO -0.01 -0.03 0.12 0.21 -0.10 0.00 0.00 175.22 175.40 4trx s LYS 81 N -0.51 0.07 -0.23 0.44 2.20 -0.56 -1.52 119.74 119.63 4trx s LYS 81 Ca 0.08 0.31 0.00 0.00 -0.36 0.00 0.00 55.97 56.00 4trx s LYS 81 Cb -0.08 -0.17 0.00 0.00 -1.51 0.00 0.00 37.83 36.07 4trx s LYS 81 CO -0.01 -0.15 0.00 1.17 -0.36 0.00 0.00 175.35 176.00 4trx n LYS 82 N 4.09 -1.88 -1.00 4.03 3.00 -1.26 0.49 118.16 125.62 4trx n LYS 82 Ca -0.25 0.38 0.00 0.00 -0.00 0.00 0.00 58.31 58.44 4trx n LYS 82 Cb 0.52 -4.20 0.00 0.00 0.00 0.00 0.00 35.03 31.35 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 0.47 1.12 2.82 3.14 0.00 -1.26 -4.99 105.19 106.48 4trx n GLY 83 Ca -0.02 -0.34 -0.16 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.26 0.01 -0.27 1.61 -0.21 0.18 -5.11 119.66 113.62 4trx s GLN 84 Ca 0.00 0.34 -0.29 0.00 0.02 0.00 0.00 55.36 55.44 4trx s GLN 84 Cb 0.00 -0.27 -0.02 0.00 1.00 0.00 0.00 33.01 33.72 4trx s GLN 84 CO 0.00 -0.21 1.63 0.21 -2.12 0.00 0.00 175.29 174.79 4trx s LYS 85 N 1.47 3.67 -0.01 2.91 2.20 -1.26 -1.49 119.74 127.22 4trx s LYS 85 Ca -0.05 1.51 0.13 0.00 -0.36 0.00 0.00 55.97 57.21 4trx s LYS 85 Cb -0.12 -4.07 -0.19 0.00 -1.51 0.00 0.00 37.83 31.95 4trx s LYS 85 CO -0.05 -1.45 0.37 1.33 -0.36 0.00 0.00 175.35 175.20 4trx n VAL 86 N 6.72 0.00 -3.67 4.02 0.24 -0.94 -5.00 118.33 119.69 4trx n VAL 86 Ca 0.19 -0.27 -0.13 0.00 -2.04 0.00 0.00 64.34 62.09 4trx n VAL 86 Cb 0.46 0.45 -0.07 0.00 -1.47 0.00 0.00 33.84 33.21 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 -3.12 -0.28 -0.30 7.63 0.00 -1.23 -5.02 107.32 105.01 4trx s GLY 87 Ca -0.02 0.41 -0.15 0.00 0.00 0.00 0.00 44.72 44.96 4trx s GLY 87 CO 0.54 0.15 0.96 1.85 0.00 0.00 0.00 173.10 176.61 4trx s GLU 88 N -2.13 0.34 -0.19 2.90 2.12 -1.26 -0.14 118.70 120.33 4trx s GLU 88 Ca -0.07 0.75 -0.17 0.00 0.36 0.00 0.00 54.97 55.83 4trx s GLU 88 Cb -0.02 0.34 0.05 0.00 0.26 0.00 0.00 34.13 34.76 4trx s GLU 88 CO 0.00 -0.10 0.50 -0.59 -0.54 0.00 0.00 175.26 174.54 4trx s PHE 89 N 2.09 -0.57 0.42 5.30 -0.12 -0.72 -5.03 117.98 119.35 4trx s PHE 89 Ca -0.05 1.37 0.08 0.00 -0.05 0.00 0.00 56.93 58.28 4trx s PHE 89 Cb -0.05 0.21 -0.01 0.00 -0.63 0.00 0.00 43.02 42.53 4trx s PHE 89 CO -0.17 -0.28 0.42 -1.54 -0.05 0.00 0.00 175.22 173.60 4trx s SER 90 N 0.39 5.14 0.00 1.98 1.04 -1.26 -2.27 113.70 118.72 4trx s SER 90 Ca -0.01 -0.70 0.00 0.00 0.48 0.00 0.00 55.95 55.72 4trx s SER 90 Cb -0.04 -0.56 0.00 0.00 0.10 0.00 0.00 66.02 65.53 4trx s SER 90 CO -0.01 -0.69 0.00 0.61 0.98 0.00 0.00 173.24 174.13 4trx n GLY 91 N -1.61 3.55 3.57 7.32 0.00 -1.09 -4.94 105.19 112.00 4trx n GLY 91 Ca 0.04 -1.52 -0.40 0.00 0.00 0.00 0.00 46.02 44.14 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 -0.96 2.90 -0.04 4.61 0.00 -1.26 -4.86 121.76 122.15 4trx s ALA 92 Ca 0.00 -2.60 0.01 0.00 0.00 0.00 0.00 51.96 49.37 4trx s ALA 92 Cb 0.00 -4.62 0.02 0.00 0.00 0.00 0.00 23.12 18.52 4trx s ALA 92 CO 0.00 -3.70 -0.03 1.21 0.00 0.00 0.00 175.76 173.24 4trx s ASN 93 N 4.88 0.79 -0.26 0.00 3.04 -1.26 -5.04 114.94 117.09 4trx s ASN 93 Ca 0.55 -0.09 -0.15 0.00 0.04 0.00 0.00 52.86 53.21 4trx s ASN 93 Cb 0.02 -0.37 -0.14 0.00 -1.54 0.00 0.00 41.25 39.22 4trx s ASN 93 CO 0.04 -0.08 -0.20 0.29 -3.04 0.00 0.00 177.10 174.12 4trx n LYS 94 N 4.12 0.59 0.31 0.43 4.01 -1.26 -3.87 118.16 122.48 4trx n LYS 94 Ca -0.25 0.33 0.12 0.00 -0.51 0.00 0.00 58.31 58.00 4trx n LYS 94 Cb 0.51 -1.56 0.57 0.00 -0.51 0.00 0.00 35.03 34.04 4trx n LYS 94 CO 0.00 0.00 0.00 0.93 -1.11 0.00 0.00 177.40 177.22 4trx h GLU 95 N -0.94 0.00 0.00 1.97 4.39 -2.02 0.12 114.58 118.11 4trx h GLU 95 Ca -0.61 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.03 4trx h GLU 95 Cb 1.56 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 30.20 4trx h GLU 95 CO -0.35 0.00 -0.35 -0.22 -1.16 0.00 0.00 179.01 176.93 4trx h LYS 96 N 0.00 0.00 -0.93 2.33 3.64 -2.00 -3.33 116.57 116.28 4trx h LYS 96 Ca 0.02 0.00 0.16 0.00 -1.27 0.00 0.00 60.65 59.57 4trx h LYS 96 Cb 1.14 0.00 -0.16 0.00 -0.41 0.00 0.00 32.23 32.79 4trx h LYS 96 CO -0.00 0.73 -0.32 -0.07 -2.27 0.00 0.00 179.45 177.52 4trx h LEU 97 N -1.00 -1.18 0.00 5.20 3.38 -1.08 0.52 115.31 121.16 4trx h LEU 97 Ca -0.08 0.29 0.00 0.00 0.09 0.00 0.00 57.88 58.18 4trx h LEU 97 Cb 0.85 0.67 0.00 0.00 0.09 0.00 0.00 40.66 42.27 4trx h LEU 97 CO -0.05 -0.30 0.00 1.21 0.09 0.00 0.00 178.44 179.39 4trx n GLU 98 N -5.52 0.00 -0.04 1.13 4.07 -1.13 0.21 120.64 119.36 4trx n GLU 98 Ca 0.11 0.67 0.22 0.00 -0.06 0.00 0.00 57.16 58.11 4trx n GLU 98 Cb 0.43 -1.45 0.71 0.00 -0.06 0.00 0.00 31.44 31.07 4trx n GLU 98 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 4trx h ALA 99 N -1.60 2.54 -0.48 4.31 0.00 -1.51 0.21 119.26 122.74 4trx h ALA 99 Ca 0.00 -0.02 -0.12 0.00 0.00 0.00 0.00 54.91 54.77 4trx h ALA 99 Cb 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 4trx h ALA 99 CO 0.00 -0.77 -0.17 1.15 0.00 0.00 0.00 179.25 179.46 4trx h THR 100 N 0.00 1.27 -0.23 0.00 2.02 0.12 -2.19 112.91 113.90 4trx h THR 100 Ca 0.29 -1.33 -0.00 0.00 0.77 0.00 0.00 66.41 66.14 4trx h THR 100 Cb 1.20 1.11 -0.01 0.00 -1.74 0.00 0.00 68.15 68.71 4trx h THR 100 CO -0.00 0.46 0.13 0.40 0.37 0.00 0.00 175.52 176.88 4trx h ILE 101 N 0.82 1.10 0.00 3.11 1.08 0.30 0.12 117.51 124.04 4trx h ILE 101 Ca 0.11 -0.25 0.00 0.00 -0.39 0.00 0.00 64.86 64.33 4trx h ILE 101 Cb 0.74 0.86 0.00 0.00 -3.07 0.00 0.00 36.82 35.35 4trx h ILE 101 CO 0.06 0.10 0.00 -3.20 -0.69 0.00 0.00 178.15 174.41 4trx n ASN 102 N -4.89 0.34 -0.02 1.72 5.15 -0.79 0.27 115.26 117.04 4trx n ASN 102 Ca -0.03 0.65 -0.16 0.00 -0.60 0.00 0.00 54.58 54.45 4trx n ASN 102 Cb 0.06 -0.70 -0.12 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 0.19 -0.01 1.20 4.57 -0.11 -3.33 114.58 117.09 4trx h GLU 103 Ca 0.00 -0.22 0.00 0.00 -1.18 0.00 0.00 59.36 57.96 4trx h GLU 103 Cb 0.02 0.06 0.00 0.00 -0.16 0.00 0.00 28.75 28.68 4trx h GLU 103 CO 0.00 0.96 -0.55 1.28 -1.18 0.00 0.00 179.01 179.52 4trx n LEU 104 N -4.46 1.86 0.00 1.64 4.77 -0.75 -5.12 117.00 114.94 4trx n LEU 104 Ca -0.10 -0.72 0.00 0.00 -0.03 0.00 0.00 56.01 55.16 4trx n LEU 104 Cb 0.54 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.63 4trx n LEU 104 CO 0.40 0.36 0.08 0.55 -1.33 0.00 0.00 177.39 177.45