#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 1.87 -4.16 2.03 0.31 -1.26 -4.85 118.33 112.26 4trx n VAL 2 Ca 0.00 -0.50 -0.32 0.00 -0.01 0.00 0.00 64.34 63.51 4trx n VAL 2 Cb 0.00 -0.43 -0.08 0.00 -0.91 0.00 0.00 33.84 32.42 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 -1.29 2.80 -0.05 5.55 2.20 0.16 -4.93 119.74 124.18 4trx s LYS 3 Ca 0.62 -0.66 -0.02 0.00 -0.36 0.00 0.00 55.97 55.54 4trx s LYS 3 Cb -0.77 -2.68 -0.04 0.00 -1.51 0.00 0.00 37.83 32.83 4trx s LYS 3 CO 0.58 0.59 0.08 -1.14 -0.36 0.00 0.00 175.35 175.10 4trx s GLN 4 N -1.96 3.15 0.51 4.03 0.74 -1.26 0.27 119.66 125.14 4trx s GLN 4 Ca 0.24 -0.37 0.08 0.00 0.05 0.00 0.00 55.36 55.35 4trx s GLN 4 Cb -0.12 -2.93 0.04 0.00 1.10 0.00 0.00 33.01 31.10 4trx s GLN 4 CO 0.15 0.69 0.56 0.42 -0.55 0.00 0.00 175.29 176.57 4trx s ILE 5 N -1.08 2.20 0.00 -2.34 -1.09 -1.17 -4.94 121.20 112.78 4trx s ILE 5 Ca 0.19 -1.23 0.00 0.00 -2.23 0.00 0.00 60.65 57.38 4trx s ILE 5 Cb -0.12 -2.42 0.00 0.00 -1.58 0.00 0.00 42.46 38.34 4trx s ILE 5 CO 0.09 0.00 0.00 -1.84 -1.23 0.00 0.00 174.94 171.96 4trx n GLU 6 N -1.90 0.00 -4.08 2.79 0.28 -1.26 -4.75 120.64 111.72 4trx n GLU 6 Ca 0.07 0.00 -0.14 0.00 -0.16 0.00 0.00 57.16 56.93 4trx n GLU 6 Cb 0.62 -0.44 -0.05 0.00 1.43 0.00 0.00 31.44 33.01 4trx n GLU 6 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 177.13 175.43 4trx s SER 7 N -2.67 0.73 0.27 -1.84 1.04 -1.26 -4.40 113.70 105.58 4trx s SER 7 Ca 0.00 -1.40 0.06 0.00 0.48 0.00 0.00 55.95 55.08 4trx s SER 7 Cb 0.00 0.64 0.38 0.00 0.10 0.00 0.00 66.02 67.14 4trx s SER 7 CO 0.00 -1.25 1.65 0.50 0.98 0.00 0.00 173.24 175.12 4trx h LYS 8 N 2.16 0.25 -0.95 4.02 3.64 -1.96 -1.96 116.57 121.76 4trx h LYS 8 Ca -0.28 -0.13 0.13 0.00 -1.27 0.00 0.00 60.65 59.09 4trx h LYS 8 Cb 1.24 0.01 -0.08 0.00 -0.41 0.00 0.00 32.23 32.99 4trx h LYS 8 CO 0.39 0.67 0.60 1.15 -2.27 0.00 0.00 179.45 180.00 4trx h THR 9 N 0.20 0.89 0.04 1.00 2.02 -2.01 -2.10 112.91 112.95 4trx h THR 9 Ca 0.01 -0.30 -0.05 0.00 0.77 0.00 0.00 66.41 66.84 4trx h THR 9 Cb 0.91 -0.06 0.01 0.00 -1.74 0.00 0.00 68.15 67.27 4trx h THR 9 CO 0.07 0.16 -0.23 0.00 0.37 0.00 0.00 175.52 175.89 4trx h ALA 10 N 1.57 -0.02 -1.04 6.16 0.00 -1.92 -3.23 119.26 120.78 4trx h ALA 10 Ca 0.47 -0.54 0.30 0.00 0.00 0.00 0.00 54.91 55.14 4trx h ALA 10 Cb 0.57 0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.34 4trx h ALA 10 CO -0.24 0.10 1.05 0.35 0.00 0.00 0.00 179.25 180.51 4trx h PHE 11 N -0.78 0.00 0.12 0.00 3.57 -0.79 0.22 116.94 119.28 4trx h PHE 11 Ca -0.04 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.45 4trx h PHE 11 Cb 1.16 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.90 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 -0.15 -0.64 1.11 1.08 -1.42 -3.23 115.11 111.87 4trx h GLN 12 Ca 0.49 0.01 0.13 0.00 -1.45 0.00 0.00 58.65 57.83 4trx h GLN 12 Cb 2.58 0.03 -0.10 0.00 -0.05 0.00 0.00 27.48 29.95 4trx h GLN 12 CO -0.01 0.23 0.10 0.93 -0.95 0.00 0.00 178.83 179.14 4trx h GLU 13 N -0.96 0.21 -0.27 1.46 4.39 -0.63 -0.91 114.58 117.87 4trx h GLU 13 Ca -0.02 -0.01 0.06 0.00 0.34 0.00 0.00 59.36 59.74 4trx h GLU 13 Cb 0.45 -0.05 -0.07 0.00 -0.10 0.00 0.00 28.75 28.98 4trx h GLU 13 CO 0.03 0.14 -0.22 0.00 -1.16 0.00 0.00 179.01 177.80 4trx h ALA 14 N 1.54 -0.07 0.00 3.43 0.00 -1.49 0.91 119.26 123.59 4trx h ALA 14 Ca 0.34 0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.34 4trx h ALA 14 Cb 0.55 0.48 0.00 0.00 0.00 0.00 0.00 17.79 18.81 4trx h ALA 14 CO -0.47 -0.64 0.00 1.28 0.00 0.00 0.00 179.25 179.43 4trx n LEU 15 N -5.37 0.00 0.02 0.00 4.77 -0.56 -1.13 117.00 114.73 4trx n LEU 15 Ca -0.00 0.46 0.05 0.00 -0.03 0.00 0.00 56.01 56.48 4trx n LEU 15 Cb 0.28 -0.46 -0.10 0.00 -2.33 0.00 0.00 43.42 40.81 4trx n LEU 15 CO 0.15 -0.29 -0.49 -0.67 -1.33 0.00 0.00 177.39 174.76 4trx n ASP 16 N -1.46 0.46 -0.82 -1.43 -0.08 0.28 -4.05 116.55 109.46 4trx n ASP 16 Ca 0.03 0.19 0.09 0.00 -1.51 0.00 0.00 54.79 53.59 4trx n ASP 16 Cb 0.12 0.94 0.12 0.00 2.34 0.00 0.00 41.12 44.64 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 -2.35 2.42 0.11 -1.67 0.00 0.10 -4.31 120.51 114.81 4trx n ALA 17 Ca -0.09 -0.81 0.03 0.00 0.00 0.00 0.00 53.44 52.58 4trx n ALA 17 Cb 0.73 -0.64 0.00 0.00 0.00 0.00 0.00 19.45 19.54 4trx n ALA 17 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 4trx h ALA 18 N 3.52 0.67 0.00 0.00 0.00 -1.27 -3.48 119.26 118.71 4trx h ALA 18 Ca 0.00 -0.51 0.00 0.00 0.00 0.00 0.00 54.91 54.40 4trx h ALA 18 Cb 0.79 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.60 4trx h ALA 18 CO 0.00 0.64 0.00 0.41 0.00 0.00 0.00 179.25 180.30 4trx n GLY 19 N 1.26 2.06 0.00 0.00 0.00 -1.26 -3.70 105.19 103.56 4trx n GLY 19 Ca -0.01 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.86 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 3.95 0.00 -4.33 1.61 2.03 -1.26 -4.67 116.55 113.87 4trx n ASP 20 Ca 0.00 0.00 -0.39 0.00 0.52 0.00 0.00 54.79 54.92 4trx n ASP 20 Cb 0.00 0.00 0.02 0.00 -0.72 0.00 0.00 41.12 40.42 4trx n ASP 20 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 4trx n LYS 21 N 0.00 0.20 -1.50 -0.67 5.02 -1.24 -4.22 118.16 115.75 4trx n LYS 21 Ca 0.00 0.08 -0.51 0.00 -2.02 0.00 0.00 58.31 55.86 4trx n LYS 21 Cb 0.00 -1.28 -0.05 0.00 -0.02 0.00 0.00 35.03 33.68 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 1.70 0.17 -3.79 -0.35 4.77 -1.26 -4.72 117.00 113.52 4trx n LEU 22 Ca 0.09 1.15 -0.30 0.00 -0.03 0.00 0.00 56.01 56.92 4trx n LEU 22 Cb 0.47 -1.05 -0.14 0.00 -2.33 0.00 0.00 43.42 40.38 4trx n LEU 22 CO 0.53 -2.05 -0.29 -0.69 -1.33 0.00 0.00 177.39 173.56 4trx s VAL 23 N -0.46 1.42 -0.23 4.08 1.01 -0.80 -1.81 120.40 123.61 4trx s VAL 23 Ca 0.74 -2.08 -0.11 0.00 0.00 0.00 0.00 61.98 60.54 4trx s VAL 23 Cb -0.99 -2.03 -0.05 0.00 0.00 0.00 0.00 36.38 33.31 4trx s VAL 23 CO 0.55 -0.74 0.16 -0.69 0.00 0.00 0.00 175.10 174.38 4trx s VAL 24 N 0.94 5.37 0.21 2.92 1.01 -1.08 -0.43 120.40 129.34 4trx s VAL 24 Ca 0.13 0.20 0.04 0.00 0.00 0.00 0.00 61.98 62.35 4trx s VAL 24 Cb -0.21 -3.50 -0.03 0.00 0.00 0.00 0.00 36.38 32.64 4trx s VAL 24 CO -0.12 0.37 0.32 -0.69 0.00 0.00 0.00 175.10 174.98 4trx s VAL 25 N 0.85 5.21 -0.53 2.92 1.01 0.01 -2.47 120.40 127.40 4trx s VAL 25 Ca 0.08 -0.92 0.04 0.00 0.00 0.00 0.00 61.98 61.18 4trx s VAL 25 Cb -0.13 -3.78 0.15 0.00 0.00 0.00 0.00 36.38 32.62 4trx s VAL 25 CO 0.03 -0.24 0.33 -0.62 0.00 0.00 0.00 175.10 174.59 4trx s ASP 26 N -3.70 3.89 -0.90 3.32 2.15 -0.63 -2.39 116.67 118.41 4trx s ASP 26 Ca 0.34 -3.13 -0.24 0.00 0.43 0.00 0.00 52.55 49.94 4trx s ASP 26 Cb -0.10 -1.28 -0.01 0.00 -0.30 0.00 0.00 42.92 41.22 4trx s ASP 26 CO 0.28 -0.19 1.77 -0.36 -0.17 0.00 0.00 175.17 176.50 4trx s PHE 27 N -0.37 2.02 0.14 -5.34 0.08 0.98 -2.50 117.98 113.00 4trx s PHE 27 Ca 0.21 0.20 0.02 0.00 0.12 0.00 0.00 56.93 57.49 4trx s PHE 27 Cb -0.16 -4.26 -0.01 0.00 -0.57 0.00 0.00 43.02 38.03 4trx s PHE 27 CO -0.07 -1.87 0.14 0.45 -0.10 0.00 0.00 175.22 173.77 4trx n SER 28 N 12.23 -0.37 -4.49 1.36 2.88 -0.95 -0.69 113.62 123.59 4trx n SER 28 Ca 0.35 -1.91 -0.34 0.00 -1.33 0.00 0.00 58.87 55.64 4trx n SER 28 Cb 0.49 0.81 -0.12 0.00 -0.75 0.00 0.00 64.21 64.63 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 -2.46 3.02 -0.11 -1.46 0.00 -1.26 -2.44 121.76 117.05 4trx s ALA 29 Ca 0.16 -0.86 -0.13 0.00 0.00 0.00 0.00 51.96 51.14 4trx s ALA 29 Cb 0.01 -1.62 -0.27 0.00 0.00 0.00 0.00 23.12 21.24 4trx s ALA 29 CO 0.11 0.13 0.48 0.00 0.00 0.00 0.00 175.76 176.48 4trx h THR 30 N 5.19 0.87 -0.21 0.00 1.03 -1.94 -3.31 112.91 114.54 4trx h THR 30 Ca -0.32 -2.38 0.04 0.00 -0.01 0.00 0.00 66.41 63.73 4trx h THR 30 Cb 1.19 2.61 -0.03 0.00 -1.07 0.00 0.00 68.15 70.84 4trx h THR 30 CO 0.63 0.76 -0.01 4.11 -0.01 0.00 0.00 175.52 180.99 4trx h TRP 31 N -0.18 -0.03 -3.47 0.00 5.08 -2.01 -3.43 115.95 111.91 4trx h TRP 31 Ca -0.36 0.02 -0.55 0.00 1.08 0.00 0.00 58.89 59.08 4trx h TRP 31 Cb 1.87 0.05 0.19 0.00 -3.00 0.00 0.00 29.16 28.26 4trx h TRP 31 CO 0.10 -0.04 -0.25 0.00 -1.28 0.00 0.00 178.44 176.97 4trx h GLY 33 N -0.63 0.00 0.17 0.00 0.00 -1.89 -3.29 103.07 97.43 4trx h GLY 33 Ca -0.46 0.00 0.26 0.00 0.00 0.00 0.00 47.33 47.13 4trx h GLY 33 CO 0.42 0.00 0.65 -2.55 0.00 0.00 0.00 176.54 175.07 4trx h PRO 34 N -0.39 0.06 -0.27 4.80 0.11 -1.95 0.21 132.00 134.57 4trx h PRO 34 Ca 0.00 -0.00 -0.18 0.00 0.11 0.00 0.00 66.00 65.93 4trx h PRO 34 Cb 0.13 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 31.23 4trx h PRO 34 CO 0.00 0.04 -0.55 0.00 -0.21 0.00 0.00 178.00 177.28 4trx n LYS 36 N -4.00 0.28 0.19 0.00 4.81 0.45 -3.51 118.16 116.38 4trx n LYS 36 Ca -0.04 0.17 0.15 0.00 -0.87 0.00 0.00 58.31 57.72 4trx n LYS 36 Cb 0.62 -1.76 0.77 0.00 0.02 0.00 0.00 35.03 34.69 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 0.00 0.00 -0.71 1.64 4.05 -0.60 0.33 114.93 119.64 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 0.74 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.54 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 -4.07 0.95 0.06 1.77 2.08 -1.23 -4.37 119.36 114.55 4trx n ILE 38 Ca 0.02 -0.96 -0.15 0.00 0.56 0.00 0.00 62.75 62.22 4trx n ILE 38 Cb 0.30 0.51 -0.06 0.00 -0.75 0.00 0.00 39.64 39.64 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 4.27 0.46 0.00 0.38 3.64 -0.48 -3.05 116.57 121.78 4trx h LYS 39 Ca 0.00 -0.50 0.00 0.00 -1.27 0.00 0.00 60.65 58.88 4trx h LYS 39 Cb 0.97 0.14 0.00 0.00 -0.41 0.00 0.00 32.23 32.94 4trx h LYS 39 CO 0.00 1.15 0.00 -2.30 -2.27 0.00 0.00 179.45 176.03 4trx n PRO 40 N -3.76 0.03 -0.06 1.90 -0.02 -1.26 0.70 135.00 132.53 4trx n PRO 40 Ca -0.07 0.31 -0.22 0.00 -2.02 0.00 0.00 63.50 61.50 4trx n PRO 40 Cb 0.85 -1.50 -0.13 0.00 -0.02 0.00 0.00 33.50 32.70 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 -1.34 0.91 0.15 6.00 3.01 -1.16 -3.35 117.46 121.69 4trx n PHE 41 Ca 0.01 0.25 0.11 0.00 1.01 0.00 0.00 57.45 58.83 4trx n PHE 41 Cb 0.02 -1.11 0.07 0.00 -0.01 0.00 0.00 39.48 38.45 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 -0.33 0.00 -0.00 1.38 3.57 -1.32 -3.25 116.94 116.99 4trx h PHE 42 Ca -0.45 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.05 4trx h PHE 42 Cb 1.78 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.52 4trx h PHE 42 CO 0.06 0.05 -0.29 1.58 -2.23 0.00 0.00 178.31 177.48 4trx n HIS 43 N -2.90 0.00 0.19 0.41 -0.00 0.22 -3.66 115.22 109.48 4trx n HIS 43 Ca 0.01 0.00 0.11 0.00 0.46 0.00 0.00 57.72 58.30 4trx n HIS 43 Cb 0.56 -0.31 0.12 0.00 -0.12 0.00 0.00 29.99 30.24 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 0.14 0.00 0.58 0.26 0.02 -1.58 -3.16 113.55 109.80 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 0.48 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.02 4trx h SER 44 CO 0.00 0.06 0.00 0.18 -1.14 0.00 0.00 176.83 175.93 4trx n LEU 45 N -3.04 0.00 0.17 5.07 4.32 -1.24 -2.70 117.00 119.58 4trx n LEU 45 Ca 0.03 0.47 0.02 0.00 -0.02 0.00 0.00 56.01 56.51 4trx n LEU 45 Cb 0.56 -0.47 0.36 0.00 -1.62 0.00 0.00 43.42 42.25 4trx n LEU 45 CO 0.36 -0.18 0.75 -1.28 -1.22 0.00 0.00 177.39 175.83 4trx h SER 46 N 0.00 0.06 0.00 -1.43 0.87 -1.78 -1.29 113.55 109.98 4trx h SER 46 Ca 0.00 -0.02 0.00 0.00 -1.23 0.00 0.00 61.79 60.54 4trx h SER 46 Cb 0.29 -0.02 0.00 0.00 -0.44 0.00 0.00 62.40 62.24 4trx h SER 46 CO 0.00 0.38 -1.69 -0.62 -0.53 0.00 0.00 176.83 174.38 4trx n GLU 47 N -4.14 0.57 -0.02 2.24 1.02 -1.10 -4.20 120.64 115.02 4trx n GLU 47 Ca -0.02 -0.14 -0.01 0.00 -0.02 0.00 0.00 57.16 56.97 4trx n GLU 47 Cb 0.38 -1.47 -0.00 0.00 -0.02 0.00 0.00 31.44 30.32 4trx n GLU 47 CO 0.00 0.00 0.00 -0.22 1.18 0.00 0.00 177.13 178.09 4trx h LYS 48 N 0.00 0.00 -6.19 3.49 1.63 -1.40 -3.43 116.57 110.66 4trx h LYS 48 Ca 0.00 0.00 -0.59 0.00 -0.85 0.00 0.00 60.65 59.21 4trx h LYS 48 Cb 0.82 0.00 -0.10 0.00 -0.60 0.00 0.00 32.23 32.35 4trx h LYS 48 CO 0.00 0.00 0.72 0.71 -3.45 0.00 0.00 179.45 177.43 4trx s TYR 49 N -1.35 2.76 -1.06 1.91 2.02 -0.50 -4.84 117.35 116.29 4trx s TYR 49 Ca -0.03 0.24 0.24 0.00 -0.37 0.00 0.00 57.07 57.16 4trx s TYR 49 Cb 0.00 -4.21 0.30 0.00 -0.40 0.00 0.00 41.96 37.65 4trx s TYR 49 CO 0.04 -1.37 1.27 -1.13 -1.57 0.00 0.00 175.55 172.79 4trx n SER 50 N 7.73 0.70 -1.93 2.29 3.41 -1.26 -3.93 113.62 120.63 4trx n SER 50 Ca 0.05 -0.52 -0.12 0.00 -0.26 0.00 0.00 58.87 58.02 4trx n SER 50 Cb 0.48 0.46 0.24 0.00 -0.26 0.00 0.00 64.21 65.14 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 -1.42 4.08 -3.85 4.04 5.15 -1.26 -4.93 115.26 117.06 4trx n ASN 51 Ca 0.06 -3.43 -0.12 0.00 -0.60 0.00 0.00 54.58 50.49 4trx n ASN 51 Cb 0.34 -0.76 -0.10 0.00 -0.53 0.00 0.00 39.78 38.73 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 -3.14 0.07 -0.02 3.44 1.01 -1.25 -4.57 120.40 115.94 4trx s VAL 52 Ca 0.54 -0.61 -0.02 0.00 0.00 0.00 0.00 61.98 61.89 4trx s VAL 52 Cb 0.45 -0.45 -0.04 0.00 0.00 0.00 0.00 36.38 36.34 4trx s VAL 52 CO 0.11 -0.34 0.12 -0.63 0.00 0.00 0.00 175.10 174.36 4trx s ILE 53 N -1.27 5.07 -0.03 2.22 1.01 -0.75 -5.00 121.20 122.45 4trx s ILE 53 Ca -0.13 -0.23 0.03 0.00 0.00 0.00 0.00 60.65 60.31 4trx s ILE 53 Cb -0.07 -3.32 0.00 0.00 0.01 0.00 0.00 42.46 39.09 4trx s ILE 53 CO 0.02 0.38 -0.11 -0.36 0.00 0.00 0.00 174.94 174.87 4trx s PHE 54 N -1.21 1.14 0.17 3.97 0.08 -1.26 -2.65 117.98 118.22 4trx s PHE 54 Ca 0.23 -0.30 0.07 0.00 0.12 0.00 0.00 56.93 57.05 4trx s PHE 54 Cb -0.12 -0.80 -0.04 0.00 -0.57 0.00 0.00 43.02 41.49 4trx s PHE 54 CO 0.14 -0.12 -0.15 -0.51 -0.10 0.00 0.00 175.22 174.48 4trx s LEU 55 N 0.17 2.49 -0.10 -0.37 1.02 -1.03 -0.66 118.68 120.18 4trx s LEU 55 Ca -0.03 -0.93 -0.02 0.00 0.02 0.00 0.00 54.13 53.17 4trx s LEU 55 Cb -0.09 -0.65 0.04 0.00 0.02 0.00 0.00 46.19 45.50 4trx s LEU 55 CO 0.01 -0.14 0.01 -0.70 0.02 0.00 0.00 176.35 175.54 4trx s GLU 56 N -3.21 0.63 -0.10 1.70 -6.30 0.14 -1.60 118.70 109.97 4trx s GLU 56 Ca 0.17 -0.02 -0.04 0.00 -2.50 0.00 0.00 54.97 52.58 4trx s GLU 56 Cb -0.03 -1.26 -0.04 0.00 0.00 0.00 0.00 34.13 32.80 4trx s GLU 56 CO 0.05 -0.39 0.06 0.08 0.02 0.00 0.00 175.26 175.09 4trx s VAL 57 N 1.94 4.84 -0.37 3.70 1.01 -1.04 -3.02 120.40 127.47 4trx s VAL 57 Ca 0.04 -0.05 -0.15 0.00 0.00 0.00 0.00 61.98 61.82 4trx s VAL 57 Cb -0.13 -3.07 0.00 0.00 0.00 0.00 0.00 36.38 33.17 4trx s VAL 57 CO -0.06 0.61 0.31 -0.62 0.00 0.00 0.00 175.10 175.34 4trx s ASP 58 N -0.97 6.12 0.00 3.32 2.15 -1.25 -2.25 116.67 123.78 4trx s ASP 58 Ca 0.14 -0.56 0.00 0.00 0.43 0.00 0.00 52.55 52.56 4trx s ASP 58 Cb -0.12 -2.17 0.00 0.00 -0.30 0.00 0.00 42.92 40.33 4trx s ASP 58 CO 0.03 -0.37 0.41 1.33 -0.17 0.00 0.00 175.17 176.40 4trx n VAL 59 N 5.20 0.00 -0.11 1.11 0.24 -1.02 -0.68 118.33 123.07 4trx n VAL 59 Ca -0.11 0.00 -0.18 0.00 -2.04 0.00 0.00 64.34 62.01 4trx n VAL 59 Cb 0.48 -0.25 -0.09 0.00 -1.47 0.00 0.00 33.84 32.51 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 -0.16 2.07 -0.02 -1.34 -0.08 -1.26 -4.51 116.55 111.26 4trx n ASP 60 Ca 0.00 0.03 0.03 0.00 -1.51 0.00 0.00 54.79 53.34 4trx n ASP 60 Cb 0.06 -0.46 -0.09 0.00 2.34 0.00 0.00 41.12 42.97 4trx n ASP 60 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 4trx n ASP 61 N -3.46 2.33 -2.42 1.67 -0.08 -1.12 -4.57 116.55 108.91 4trx n ASP 61 Ca -0.40 0.00 -0.33 0.00 -1.51 0.00 0.00 54.79 52.55 4trx n ASP 61 Cb 0.87 1.35 0.05 0.00 2.34 0.00 0.00 41.12 45.73 4trx n ASP 61 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 4trx n GLN 63 N -0.74 0.08 -0.02 0.00 6.02 -1.26 -1.94 117.38 119.51 4trx n GLN 63 Ca 0.54 0.49 -0.17 0.00 -0.01 0.00 0.00 57.00 57.85 4trx n GLN 63 Cb 0.63 -1.71 -0.08 0.00 1.02 0.00 0.00 30.24 30.10 4trx n GLN 63 CO 0.00 0.00 0.00 0.38 -1.01 0.00 0.00 177.06 176.43 4trx h ASP 64 N 0.00 0.86 0.56 1.08 3.04 -1.91 0.53 116.42 120.57 4trx h ASP 64 Ca 0.00 -0.63 -0.17 0.00 -3.24 0.00 0.00 57.03 52.98 4trx h ASP 64 Cb 0.10 -0.25 -0.01 0.00 -1.04 0.00 0.00 39.33 38.13 4trx h ASP 64 CO 0.00 1.35 -0.77 0.58 -2.04 0.00 0.00 179.24 178.36 4trx h VAL 65 N 0.42 1.47 -0.05 4.15 2.07 -1.74 -2.49 116.25 120.08 4trx h VAL 65 Ca -0.05 -2.42 -0.20 0.00 0.82 0.00 0.00 66.70 64.85 4trx h VAL 65 Cb 1.34 2.31 -0.00 0.00 -1.52 0.00 0.00 31.29 33.42 4trx h VAL 65 CO 0.14 0.70 -0.81 0.00 0.02 0.00 0.00 177.57 177.63 4trx h ALA 66 N 1.10 0.49 0.00 1.67 0.00 -1.49 -2.86 119.26 118.18 4trx h ALA 66 Ca -0.02 -0.64 0.00 0.00 0.00 0.00 0.00 54.91 54.24 4trx h ALA 66 Cb 1.35 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.09 4trx h ALA 66 CO 0.11 0.78 0.00 0.77 0.00 0.00 0.00 179.25 180.91 4trx h SER 67 N 0.28 0.00 0.03 0.00 0.02 -0.80 -1.41 113.55 111.67 4trx h SER 67 Ca -0.05 0.00 -0.22 0.00 -0.84 0.00 0.00 61.79 60.68 4trx h SER 67 Cb 1.41 0.00 0.01 0.00 0.14 0.00 0.00 62.40 63.96 4trx h SER 67 CO 0.14 0.00 -0.84 -0.08 -1.14 0.00 0.00 176.83 174.91 4trx h GLU 68 N 0.00 0.65 -0.01 3.45 4.57 -1.21 -2.86 114.58 119.17 4trx h GLU 68 Ca 0.00 -0.57 0.00 0.00 -1.18 0.00 0.00 59.36 57.61 4trx h GLU 68 Cb 0.50 0.13 0.00 0.00 -0.16 0.00 0.00 28.75 29.22 4trx h GLU 68 CO 0.00 1.19 -0.08 0.00 -1.18 0.00 0.00 179.01 178.93 4trx n GLU 70 N -0.26 -5.69 -3.25 0.00 1.02 -0.58 -4.97 120.64 106.91 4trx n GLU 70 Ca 0.17 0.71 -0.30 0.00 -0.02 0.00 0.00 57.16 57.72 4trx n GLU 70 Cb 0.33 -5.47 -0.04 0.00 -0.02 0.00 0.00 31.44 26.24 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 -3.52 4.94 0.00 2.62 1.01 -0.92 -4.98 120.40 119.54 4trx s VAL 71 Ca 0.07 0.32 0.05 0.00 0.00 0.00 0.00 61.98 62.41 4trx s VAL 71 Cb -0.03 -3.70 0.08 0.00 0.00 0.00 0.00 36.38 32.73 4trx s VAL 71 CO 0.78 -0.29 0.93 1.17 0.00 0.00 0.00 175.10 177.69 4trx n LYS 72 N -0.76 0.00 -3.66 2.72 4.81 -1.26 -4.85 118.16 115.16 4trx n LYS 72 Ca -0.00 -0.98 -0.08 0.00 -0.87 0.00 0.00 58.31 56.38 4trx n LYS 72 Cb 0.53 -0.25 -0.08 0.00 0.02 0.00 0.00 35.03 35.25 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 1.58 2.47 0.40 0.00 -4.23 -1.26 -3.96 115.64 110.63 4trx s THR 74 Ca -0.10 -1.89 -0.23 0.00 -1.18 0.00 0.00 61.69 58.29 4trx s THR 74 Cb -0.06 -2.17 -0.10 0.00 1.34 0.00 0.00 72.50 71.51 4trx s THR 74 CO -0.17 -0.05 0.97 -2.16 -0.54 0.00 0.00 174.62 172.67 4trx s PRO 75 N -2.52 4.28 -0.07 3.99 0.04 -1.26 -4.92 135.00 134.54 4trx s PRO 75 Ca 0.20 1.27 0.03 0.00 0.04 0.00 0.00 61.00 62.54 4trx s PRO 75 Cb -0.09 -2.42 0.01 0.00 0.04 0.00 0.00 34.50 32.04 4trx s PRO 75 CO 0.10 0.00 -0.16 0.99 0.04 0.00 0.00 177.00 177.97 4trx s THR 76 N -1.90 1.40 -0.14 1.26 2.01 0.13 -2.67 115.64 115.73 4trx s THR 76 Ca 0.58 -0.64 -0.05 0.00 0.31 0.00 0.00 61.69 61.89 4trx s THR 76 Cb -0.15 -1.24 -0.04 0.00 0.01 0.00 0.00 72.50 71.08 4trx s THR 76 CO 0.19 0.41 0.04 -0.36 -0.69 0.00 0.00 174.62 174.22 4trx s PHE 77 N 0.50 3.24 0.10 4.92 0.08 -0.98 -0.01 117.98 125.83 4trx s PHE 77 Ca -0.14 0.13 0.07 0.00 0.12 0.00 0.00 56.93 57.11 4trx s PHE 77 Cb -0.16 -1.95 -0.03 0.00 -0.57 0.00 0.00 43.02 40.31 4trx s PHE 77 CO 0.05 0.31 -0.18 -0.65 -0.10 0.00 0.00 175.22 174.65 4trx s GLN 78 N -0.22 1.06 -0.18 0.44 -0.21 -1.01 -1.76 119.66 117.77 4trx s GLN 78 Ca 0.07 -1.15 -0.01 0.00 0.02 0.00 0.00 55.36 54.29 4trx s GLN 78 Cb -0.12 -1.20 -0.00 0.00 1.00 0.00 0.00 33.01 32.69 4trx s GLN 78 CO 0.02 0.27 -0.13 -0.06 -2.12 0.00 0.00 175.29 173.27 4trx s PHE 79 N -1.39 2.84 -0.01 0.91 0.40 0.14 -0.81 117.98 120.06 4trx s PHE 79 Ca 0.06 -1.10 0.07 0.00 -0.60 0.00 0.00 56.93 55.36 4trx s PHE 79 Cb -0.09 -1.96 -0.02 0.00 0.51 0.00 0.00 43.02 41.46 4trx s PHE 79 CO 0.04 -0.54 -0.22 -0.06 0.70 0.00 0.00 175.22 175.14 4trx s PHE 80 N 1.07 1.97 -0.06 0.36 0.08 0.43 -1.87 117.98 119.95 4trx s PHE 80 Ca -0.00 -0.37 -0.05 0.00 0.12 0.00 0.00 56.93 56.62 4trx s PHE 80 Cb -0.15 -1.26 0.02 0.00 -0.57 0.00 0.00 43.02 41.07 4trx s PHE 80 CO -0.03 -0.01 0.16 0.21 -0.10 0.00 0.00 175.22 175.45 4trx s LYS 81 N -0.61 0.17 -0.50 0.44 2.20 0.72 -1.91 119.74 120.25 4trx s LYS 81 Ca 0.09 0.27 0.00 0.00 -0.36 0.00 0.00 55.97 55.97 4trx s LYS 81 Cb -0.09 0.03 0.00 0.00 -1.51 0.00 0.00 37.83 36.26 4trx s LYS 81 CO -0.00 -0.06 0.00 1.63 -0.36 0.00 0.00 175.35 176.56 4trx n LYS 82 N 3.29 -1.75 -0.81 4.03 5.02 -1.26 0.89 118.16 127.57 4trx n LYS 82 Ca -0.16 0.49 0.00 0.00 -2.02 0.00 0.00 58.31 56.62 4trx n LYS 82 Cb 0.57 -4.43 0.00 0.00 -0.02 0.00 0.00 35.03 31.15 4trx n LYS 82 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 4trx n GLY 83 N 0.32 0.97 2.91 0.72 0.00 -1.26 -5.06 105.19 103.79 4trx n GLY 83 Ca -0.05 -0.50 -0.13 0.00 0.00 0.00 0.00 46.02 45.34 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 -1.91 0.17 0.20 1.61 -0.21 0.26 -5.13 119.66 114.64 4trx s GLN 84 Ca 0.00 -0.12 -0.30 0.00 0.02 0.00 0.00 55.36 54.96 4trx s GLN 84 Cb 0.00 -0.13 -0.08 0.00 1.00 0.00 0.00 33.01 33.80 4trx s GLN 84 CO 0.00 0.03 1.11 0.21 -2.12 0.00 0.00 175.29 174.52 4trx s LYS 85 N -0.19 4.59 0.00 2.91 2.20 -1.26 -0.20 119.74 127.79 4trx s LYS 85 Ca -0.01 1.75 0.00 0.00 -0.36 0.00 0.00 55.97 57.35 4trx s LYS 85 Cb -0.02 -3.26 0.00 0.00 -1.51 0.00 0.00 37.83 33.05 4trx s LYS 85 CO -0.00 0.08 0.00 1.33 -0.36 0.00 0.00 175.35 176.40 4trx n VAL 86 N 2.19 0.00 -3.65 4.02 0.24 -0.78 -4.93 118.33 115.41 4trx n VAL 86 Ca 0.02 -0.08 -0.15 0.00 -2.04 0.00 0.00 64.34 62.09 4trx n VAL 86 Cb 0.46 0.52 -0.07 0.00 -1.47 0.00 0.00 33.84 33.27 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 -0.61 -0.34 -0.29 7.63 0.00 -1.22 -5.01 107.32 107.47 4trx s GLY 87 Ca 0.00 0.75 -0.13 0.00 0.00 0.00 0.00 44.72 45.33 4trx s GLY 87 CO 0.00 0.47 0.79 1.85 0.00 0.00 0.00 173.10 176.21 4trx s GLU 88 N -1.31 0.50 -0.17 2.90 -6.30 -1.26 0.25 118.70 113.32 4trx s GLU 88 Ca -0.12 1.11 -0.11 0.00 -2.50 0.00 0.00 54.97 53.35 4trx s GLU 88 Cb -0.03 0.50 0.05 0.00 0.00 0.00 0.00 34.13 34.66 4trx s GLU 88 CO 0.06 -0.15 0.42 -0.59 0.02 0.00 0.00 175.26 175.02 4trx s PHE 89 N 2.30 -0.56 0.42 5.30 -0.12 -0.73 -5.03 117.98 119.56 4trx s PHE 89 Ca -0.06 1.25 0.07 0.00 -0.05 0.00 0.00 56.93 58.14 4trx s PHE 89 Cb -0.08 0.24 -0.04 0.00 -0.63 0.00 0.00 43.02 42.51 4trx s PHE 89 CO -0.18 -0.31 0.28 -1.54 -0.05 0.00 0.00 175.22 173.43 4trx s SER 90 N 1.03 4.75 0.00 1.98 1.04 -1.26 -2.32 113.70 118.93 4trx s SER 90 Ca -0.07 -0.91 0.00 0.00 0.48 0.00 0.00 55.95 55.46 4trx s SER 90 Cb -0.07 -0.52 0.00 0.00 0.10 0.00 0.00 66.02 65.53 4trx s SER 90 CO -0.09 -0.60 0.00 0.61 0.98 0.00 0.00 173.24 174.14 4trx n GLY 91 N -1.40 3.81 3.56 7.32 0.00 -1.09 -4.94 105.19 112.44 4trx n GLY 91 Ca 0.01 -1.39 -0.16 0.00 0.00 0.00 0.00 46.02 44.49 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 -0.42 0.85 -0.04 4.61 0.00 -1.26 -4.86 121.76 120.65 4trx s ALA 92 Ca 0.00 -0.84 -0.05 0.00 0.00 0.00 0.00 51.96 51.07 4trx s ALA 92 Cb 0.00 -4.56 0.01 0.00 0.00 0.00 0.00 23.12 18.57 4trx s ALA 92 CO 0.00 -5.72 0.13 1.21 0.00 0.00 0.00 175.76 171.38 4trx s ASN 93 N 10.60 -0.09 -0.03 0.00 3.04 -1.26 -5.07 114.94 122.13 4trx s ASN 93 Ca 0.90 0.14 -0.05 0.00 0.04 0.00 0.00 52.86 53.89 4trx s ASN 93 Cb -0.12 0.26 -0.03 0.00 -1.54 0.00 0.00 41.25 39.82 4trx s ASN 93 CO 0.08 -0.13 -0.11 0.29 -3.04 0.00 0.00 177.10 174.19 4trx n LYS 94 N 2.61 0.17 0.24 0.43 4.01 -1.26 -4.42 118.16 119.95 4trx n LYS 94 Ca -0.15 0.07 0.12 0.00 -0.51 0.00 0.00 58.31 57.85 4trx n LYS 94 Cb 0.58 -0.80 0.51 0.00 -0.51 0.00 0.00 35.03 34.81 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 -0.31 0.00 0.04 1.97 5.08 -2.02 0.31 114.58 119.65 4trx h GLU 95 Ca -0.10 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.19 4trx h GLU 95 Cb 0.69 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.95 4trx h GLU 95 CO -0.06 0.00 -0.31 -0.22 -1.00 0.00 0.00 179.01 177.42 4trx h LYS 96 N 0.00 0.15 -0.34 2.33 3.64 -2.01 -3.29 116.57 117.06 4trx h LYS 96 Ca 0.08 -0.21 0.04 0.00 -1.27 0.00 0.00 60.65 59.29 4trx h LYS 96 Cb 1.38 0.07 -0.07 0.00 -0.41 0.00 0.00 32.23 33.20 4trx h LYS 96 CO -0.00 1.03 -0.51 -0.07 -2.27 0.00 0.00 179.45 177.63 4trx h LEU 97 N -0.63 -1.69 0.00 5.20 3.38 -0.59 0.36 115.31 121.34 4trx h LEU 97 Ca -0.05 0.22 0.00 0.00 0.09 0.00 0.00 57.88 58.14 4trx h LEU 97 Cb 1.17 0.69 0.00 0.00 0.09 0.00 0.00 40.66 42.61 4trx h LEU 97 CO 0.06 -0.38 0.00 1.21 0.09 0.00 0.00 178.44 179.42 4trx n GLU 98 N -5.15 0.00 -0.29 1.13 0.00 -1.19 -0.02 120.64 115.12 4trx n GLU 98 Ca -0.04 0.69 0.12 0.00 0.00 0.00 0.00 57.16 57.93 4trx n GLU 98 Cb 0.32 -1.32 0.27 0.00 0.00 0.00 0.00 31.44 30.71 4trx n GLU 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 4trx h ALA 99 N -1.52 1.20 -0.39 4.31 0.00 -1.58 0.27 119.26 121.55 4trx h ALA 99 Ca 0.00 0.22 0.05 0.00 0.00 0.00 0.00 54.91 55.19 4trx h ALA 99 Cb 0.00 0.32 -0.05 0.00 0.00 0.00 0.00 17.79 18.06 4trx h ALA 99 CO 0.00 -0.45 0.10 1.15 0.00 0.00 0.00 179.25 180.05 4trx h THR 100 N 0.20 0.83 -1.00 0.00 2.02 0.95 0.33 112.91 116.25 4trx h THR 100 Ca 0.53 -0.08 0.03 0.00 0.77 0.00 0.00 66.41 67.66 4trx h THR 100 Cb 1.04 0.57 -0.06 0.00 -1.74 0.00 0.00 68.15 67.97 4trx h THR 100 CO -0.65 0.04 0.65 0.40 0.37 0.00 0.00 175.52 176.34 4trx h ILE 101 N 0.24 1.18 0.00 3.11 2.04 0.30 0.62 117.51 125.00 4trx h ILE 101 Ca 0.18 -0.44 0.00 0.00 1.00 0.00 0.00 64.86 65.61 4trx h ILE 101 Cb 0.20 -0.20 0.00 0.00 -0.74 0.00 0.00 36.82 36.08 4trx h ILE 101 CO -0.22 0.23 0.00 -3.20 0.00 0.00 0.00 178.15 174.96 4trx n ASN 102 N -4.44 0.25 -0.01 1.72 2.85 -0.06 -0.17 115.26 115.40 4trx n ASN 102 Ca 0.13 0.59 -0.17 0.00 -0.11 0.00 0.00 54.58 55.03 4trx n ASN 102 Cb 0.09 -0.63 -0.13 0.00 1.24 0.00 0.00 39.78 40.35 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 0.19 -0.02 1.20 4.81 0.19 -3.34 114.58 117.62 4trx h GLU 103 Ca 0.00 -0.27 0.00 0.00 -0.13 0.00 0.00 59.36 58.96 4trx h GLU 103 Cb 0.13 0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.60 4trx h GLU 103 CO 0.00 1.06 -0.29 1.28 -0.73 0.00 0.00 179.01 180.33 4trx n LEU 104 N -4.39 2.35 0.00 1.64 4.77 -0.92 -5.12 117.00 115.33 4trx n LEU 104 Ca -0.11 -0.83 0.00 0.00 -0.03 0.00 0.00 56.01 55.04 4trx n LEU 104 Cb 0.61 -0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.70 4trx n LEU 104 CO 0.42 0.42 0.15 0.55 -1.33 0.00 0.00 177.39 177.59