#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 1.65 -4.08 3.17 0.31 -1.26 -4.64 118.33 113.48 4trx n VAL 2 Ca 0.00 -0.50 -0.34 0.00 -0.01 0.00 0.00 64.34 63.49 4trx n VAL 2 Cb 0.00 -0.50 -0.15 0.00 -0.91 0.00 0.00 33.84 32.29 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 -1.62 3.28 0.01 5.55 2.36 0.18 -4.93 119.74 124.57 4trx s LYS 3 Ca 0.64 -0.69 -0.29 0.00 -2.55 0.00 0.00 55.97 53.08 4trx s LYS 3 Cb -0.55 -2.84 -0.04 0.00 -1.05 0.00 0.00 37.83 33.35 4trx s LYS 3 CO 0.58 -0.15 0.94 -1.14 1.55 0.00 0.00 175.35 177.13 4trx s GLN 4 N 1.29 4.57 0.57 4.03 0.74 -1.26 -0.85 119.66 128.74 4trx s GLN 4 Ca 0.03 1.36 0.05 0.00 0.05 0.00 0.00 55.36 56.85 4trx s GLN 4 Cb -0.14 -3.44 0.07 0.00 1.10 0.00 0.00 33.01 30.59 4trx s GLN 4 CO -0.05 0.01 0.78 0.42 -0.55 0.00 0.00 175.29 175.91 4trx s ILE 5 N 0.80 2.46 0.00 -2.34 -1.09 -1.05 -4.93 121.20 115.05 4trx s ILE 5 Ca 0.49 -0.83 0.00 0.00 -2.23 0.00 0.00 60.65 58.08 4trx s ILE 5 Cb -0.21 -2.63 0.00 0.00 -1.58 0.00 0.00 42.46 38.04 4trx s ILE 5 CO 0.27 0.00 0.00 1.21 -1.23 0.00 0.00 174.94 175.19 4trx n GLU 6 N -2.31 0.00 -0.76 2.79 2.13 -1.26 -4.76 120.64 116.47 4trx n GLU 6 Ca 0.12 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.94 4trx n GLU 6 Cb 0.60 -0.34 0.00 0.00 0.27 0.00 0.00 31.44 31.97 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 -1.71 0.00 -0.06 4.31 3.41 -1.26 -4.19 113.62 114.12 4trx n SER 7 Ca 0.00 -0.59 -0.15 0.00 -0.26 0.00 0.00 58.87 57.87 4trx n SER 7 Cb 0.00 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 63.89 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 0.64 -0.87 4.33 3.64 -1.95 -0.81 116.57 121.56 4trx h LYS 8 Ca 0.00 -0.42 0.17 0.00 -1.27 0.00 0.00 60.65 59.13 4trx h LYS 8 Cb 0.00 0.06 -0.07 0.00 -0.41 0.00 0.00 32.23 31.81 4trx h LYS 8 CO 0.00 1.04 0.57 1.15 -2.27 0.00 0.00 179.45 179.94 4trx h THR 9 N 0.33 0.75 0.00 1.00 2.02 -2.00 -1.78 112.91 113.23 4trx h THR 9 Ca 0.00 -0.18 -0.00 0.00 0.77 0.00 0.00 66.41 67.01 4trx h THR 9 Cb 1.03 0.19 -0.00 0.00 -1.74 0.00 0.00 68.15 67.63 4trx h THR 9 CO 0.09 0.09 -0.00 0.00 0.37 0.00 0.00 175.52 176.08 4trx h ALA 10 N 1.62 0.00 -1.38 6.16 0.00 -1.93 -3.12 119.26 120.61 4trx h ALA 10 Ca 0.45 -0.32 0.40 0.00 0.00 0.00 0.00 54.91 55.44 4trx h ALA 10 Cb 0.95 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.69 4trx h ALA 10 CO -0.18 0.00 1.13 0.35 0.00 0.00 0.00 179.25 180.55 4trx h PHE 11 N -1.00 0.00 0.18 0.00 3.57 -0.64 0.74 116.94 119.80 4trx h PHE 11 Ca -0.00 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.49 4trx h PHE 11 Cb 0.64 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.38 4trx h PHE 11 CO 0.18 0.00 -0.09 1.96 -2.23 0.00 0.00 178.31 178.13 4trx h GLN 12 N 0.00 -0.24 -1.00 1.11 1.08 -1.39 -3.23 115.11 111.45 4trx h GLN 12 Ca 0.65 0.02 0.29 0.00 -1.45 0.00 0.00 58.65 58.16 4trx h GLN 12 Cb 2.91 0.05 -0.14 0.00 -0.05 0.00 0.00 27.48 30.25 4trx h GLN 12 CO -0.01 -0.13 0.58 0.93 -0.95 0.00 0.00 178.83 179.25 4trx h GLU 13 N -1.06 0.43 -0.17 1.46 5.08 -0.83 0.15 114.58 119.64 4trx h GLU 13 Ca -0.03 -0.03 0.03 0.00 -1.00 0.00 0.00 59.36 58.34 4trx h GLU 13 Cb 0.21 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.34 4trx h GLU 13 CO 0.04 0.28 -0.00 0.00 -1.00 0.00 0.00 179.01 178.33 4trx h ALA 14 N 1.80 0.15 0.00 3.43 0.00 -1.39 0.28 119.26 123.52 4trx h ALA 14 Ca 0.69 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.65 4trx h ALA 14 Cb 1.47 0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.35 4trx h ALA 14 CO -0.55 -0.44 0.00 1.28 0.00 0.00 0.00 179.25 179.54 4trx n LEU 15 N -5.13 0.10 0.03 0.00 4.77 0.44 -0.88 117.00 116.33 4trx n LEU 15 Ca -0.03 0.53 0.08 0.00 -0.03 0.00 0.00 56.01 56.55 4trx n LEU 15 Cb 0.10 -0.51 -0.10 0.00 -2.33 0.00 0.00 43.42 40.57 4trx n LEU 15 CO 0.27 -0.31 -0.47 -0.67 -1.33 0.00 0.00 177.39 174.88 4trx n ASP 16 N -1.62 0.40 -0.44 -1.43 2.03 0.26 -4.11 116.55 111.64 4trx n ASP 16 Ca 0.03 0.16 0.09 0.00 0.52 0.00 0.00 54.79 55.59 4trx n ASP 16 Cb 0.17 1.14 0.01 0.00 -0.72 0.00 0.00 41.12 41.72 4trx n ASP 16 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 4trx n ALA 17 N -2.29 3.18 0.12 -1.67 0.00 0.72 -4.28 120.51 116.28 4trx n ALA 17 Ca -0.06 -0.58 0.11 0.00 0.00 0.00 0.00 53.44 52.91 4trx n ALA 17 Cb 0.65 -0.62 0.02 0.00 0.00 0.00 0.00 19.45 19.50 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 3.15 0.59 0.00 0.00 0.00 -1.16 -3.50 119.26 118.34 4trx h ALA 18 Ca 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.84 4trx h ALA 18 Cb 0.62 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.43 4trx h ALA 18 CO 0.00 0.07 0.00 0.41 0.00 0.00 0.00 179.25 179.73 4trx n GLY 19 N 1.18 1.31 0.00 0.00 0.00 -1.26 -4.22 105.19 102.21 4trx n GLY 19 Ca 0.00 -0.65 0.00 0.00 0.00 0.00 0.00 46.02 45.37 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 4.74 0.06 -4.29 1.61 8.00 -1.26 -4.67 116.55 120.73 4trx n ASP 20 Ca 0.00 0.00 -0.37 0.00 0.71 0.00 0.00 54.79 55.13 4trx n ASP 20 Cb 0.00 0.01 0.04 0.00 -0.02 0.00 0.00 41.12 41.15 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 -0.16 0.14 -1.49 -1.24 5.02 -1.26 -3.95 118.16 115.22 4trx n LYS 21 Ca 0.00 0.06 -0.44 0.00 -2.02 0.00 0.00 58.31 55.91 4trx n LYS 21 Cb 0.00 -1.35 -0.01 0.00 -0.02 0.00 0.00 35.03 33.65 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 1.52 0.39 -3.79 -0.35 4.77 -1.26 -4.75 117.00 113.52 4trx n LEU 22 Ca 0.07 1.08 -0.30 0.00 -0.03 0.00 0.00 56.01 56.83 4trx n LEU 22 Cb 0.50 -1.14 -0.14 0.00 -2.33 0.00 0.00 43.42 40.31 4trx n LEU 22 CO 0.52 -2.31 -0.28 -0.69 -1.33 0.00 0.00 177.39 173.30 4trx s VAL 23 N -1.18 1.48 -0.10 4.08 1.01 -0.80 -2.61 120.40 122.28 4trx s VAL 23 Ca 0.61 -2.20 -0.19 0.00 0.00 0.00 0.00 61.98 60.21 4trx s VAL 23 Cb -0.73 -2.07 -0.04 0.00 0.00 0.00 0.00 36.38 33.54 4trx s VAL 23 CO 0.58 -0.76 0.51 -0.69 0.00 0.00 0.00 175.10 174.75 4trx s VAL 24 N 0.82 5.15 0.18 2.92 1.01 -1.04 -1.64 120.40 127.80 4trx s VAL 24 Ca 0.14 1.04 0.05 0.00 0.00 0.00 0.00 61.98 63.21 4trx s VAL 24 Cb -0.21 -3.85 -0.04 0.00 0.00 0.00 0.00 36.38 32.28 4trx s VAL 24 CO -0.10 0.32 0.16 -0.69 0.00 0.00 0.00 175.10 174.79 4trx s VAL 25 N 0.58 4.50 -0.52 2.92 1.01 -0.13 -2.38 120.40 126.38 4trx s VAL 25 Ca 0.28 -1.14 0.03 0.00 0.00 0.00 0.00 61.98 61.15 4trx s VAL 25 Cb -0.16 -3.33 0.14 0.00 0.00 0.00 0.00 36.38 33.03 4trx s VAL 25 CO 0.12 -0.16 0.29 -0.62 0.00 0.00 0.00 175.10 174.73 4trx s ASP 26 N -3.28 4.04 -0.74 3.32 2.15 -0.74 -2.32 116.67 119.10 4trx s ASP 26 Ca 0.31 -3.01 -0.26 0.00 0.43 0.00 0.00 52.55 50.02 4trx s ASP 26 Cb -0.10 -1.38 0.01 0.00 -0.30 0.00 0.00 42.92 41.16 4trx s ASP 26 CO 0.24 -0.22 1.53 -0.36 -0.17 0.00 0.00 175.17 176.19 4trx s PHE 27 N -0.24 2.07 0.34 -5.34 0.08 0.14 -2.50 117.98 112.53 4trx s PHE 27 Ca 0.19 0.18 0.01 0.00 0.12 0.00 0.00 56.93 57.43 4trx s PHE 27 Cb -0.21 -4.42 -0.01 0.00 -0.57 0.00 0.00 43.02 37.81 4trx s PHE 27 CO -0.03 -2.12 0.41 -1.54 -0.10 0.00 0.00 175.22 171.84 4trx s SER 28 N 5.57 1.15 -0.23 1.36 1.04 -1.04 -0.58 113.70 120.97 4trx s SER 28 Ca 0.49 -1.57 -0.12 0.00 0.48 0.00 0.00 55.95 55.23 4trx s SER 28 Cb -0.09 0.63 -0.05 0.00 0.10 0.00 0.00 66.02 66.61 4trx s SER 28 CO 0.13 -1.22 0.23 0.00 0.98 0.00 0.00 173.24 173.36 4trx s ALA 29 N -3.19 3.60 -0.12 5.32 0.00 -1.26 -2.49 121.76 123.62 4trx s ALA 29 Ca 0.34 -0.78 -0.21 0.00 0.00 0.00 0.00 51.96 51.31 4trx s ALA 29 Cb 0.01 -2.40 -0.26 0.00 0.00 0.00 0.00 23.12 20.46 4trx s ALA 29 CO 0.23 -0.21 0.61 0.00 0.00 0.00 0.00 175.76 176.39 4trx h THR 30 N 5.00 1.30 -0.72 0.00 1.03 -1.94 -3.35 112.91 114.23 4trx h THR 30 Ca -0.38 -2.37 0.12 0.00 -0.01 0.00 0.00 66.41 63.77 4trx h THR 30 Cb 1.17 2.89 -0.08 0.00 -1.07 0.00 0.00 68.15 71.06 4trx h THR 30 CO 0.68 0.61 0.31 4.11 -0.01 0.00 0.00 175.52 181.22 4trx h TRP 31 N -0.62 0.55 -3.88 0.00 5.08 -2.01 -3.42 115.95 111.64 4trx h TRP 31 Ca -0.20 0.03 -0.51 0.00 1.08 0.00 0.00 58.89 59.29 4trx h TRP 31 Cb 1.46 -0.13 0.21 0.00 -3.00 0.00 0.00 29.16 27.69 4trx h TRP 31 CO 0.17 0.13 -0.02 0.00 -1.28 0.00 0.00 178.44 177.45 4trx n GLY 33 N 0.68 -0.65 0.37 0.00 0.00 -1.26 -3.94 105.19 100.38 4trx n GLY 33 Ca 0.09 -0.12 0.15 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 -0.53 0.64 -0.02 1.61 0.11 -1.95 0.45 132.00 132.31 4trx h PRO 34 Ca 0.00 -0.04 -0.07 0.00 0.11 0.00 0.00 66.00 66.00 4trx h PRO 34 Cb 0.38 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 31.33 4trx h PRO 34 CO 0.00 0.42 -0.33 0.00 -0.21 0.00 0.00 178.00 177.88 4trx n LYS 36 N -4.13 2.18 0.10 0.00 4.81 0.14 -3.75 118.16 117.51 4trx n LYS 36 Ca -0.02 -1.80 0.13 0.00 -0.87 0.00 0.00 58.31 55.75 4trx n LYS 36 Cb 0.38 -1.45 0.31 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 3.36 0.00 -0.56 1.64 4.05 -0.20 -3.05 114.93 120.17 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 0.75 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.55 4trx h MET 37 CO 0.00 0.00 0.00 -0.89 0.23 0.00 0.00 176.91 176.25 4trx n ILE 38 N -2.28 1.46 -0.06 1.77 5.41 -1.25 -4.47 119.36 119.94 4trx n ILE 38 Ca 0.05 -1.17 -0.16 0.00 1.00 0.00 0.00 62.75 62.47 4trx n ILE 38 Cb 0.44 0.28 -0.05 0.00 -0.71 0.00 0.00 39.64 39.60 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 3.44 0.85 0.00 0.38 3.64 -1.72 -3.00 116.57 120.15 4trx h LYS 39 Ca 0.00 -0.58 0.00 0.00 -1.27 0.00 0.00 60.65 58.80 4trx h LYS 39 Cb 1.16 0.09 0.00 0.00 -0.41 0.00 0.00 32.23 33.07 4trx h LYS 39 CO 0.12 1.21 0.00 -2.30 -2.27 0.00 0.00 179.45 176.20 4trx n PRO 40 N -4.00 0.23 -0.12 1.90 -0.02 -1.26 0.31 135.00 132.04 4trx n PRO 40 Ca -0.05 0.00 -0.24 0.00 -2.02 0.00 0.00 63.50 61.18 4trx n PRO 40 Cb 0.66 -1.26 -0.08 0.00 -0.02 0.00 0.00 33.50 32.80 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 -0.76 0.00 0.07 6.00 3.01 -1.13 -3.84 117.46 120.80 4trx n PHE 41 Ca 0.03 0.00 -0.00 0.00 1.01 0.00 0.00 57.45 58.49 4trx n PHE 41 Cb 0.01 -0.83 -0.05 0.00 -0.01 0.00 0.00 39.48 38.60 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 -0.89 0.00 -0.00 1.38 3.57 -1.53 -3.25 116.94 116.22 4trx h PHE 42 Ca -0.55 0.00 0.00 0.00 3.53 0.00 0.00 57.97 60.95 4trx h PHE 42 Cb 1.47 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.21 4trx h PHE 42 CO -0.12 0.61 -0.17 1.58 -2.23 0.00 0.00 178.31 177.98 4trx n HIS 43 N -3.07 0.00 0.97 0.41 -0.00 0.15 -3.26 115.22 110.42 4trx n HIS 43 Ca -0.04 0.00 0.12 0.00 0.46 0.00 0.00 57.72 58.26 4trx n HIS 43 Cb 0.82 -0.23 0.28 0.00 -0.12 0.00 0.00 29.99 30.74 4trx n HIS 43 CO 0.00 0.00 0.00 -1.13 0.46 0.00 0.00 176.34 175.67 4trx n SER 44 N -1.09 0.46 0.00 0.26 3.41 -1.22 -3.59 113.62 111.85 4trx n SER 44 Ca 0.12 -0.15 0.12 0.00 -0.26 0.00 0.00 58.87 58.70 4trx n SER 44 Cb 0.30 0.17 0.55 0.00 -0.26 0.00 0.00 64.21 64.97 4trx n SER 44 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 4trx n LEU 45 N -1.54 0.00 0.09 1.04 4.77 -1.20 -3.26 117.00 116.90 4trx n LEU 45 Ca 0.06 0.48 0.04 0.00 -0.03 0.00 0.00 56.01 56.55 4trx n LEU 45 Cb 0.34 -0.48 0.45 0.00 -2.33 0.00 0.00 43.42 41.41 4trx n LEU 45 CO 0.34 -0.06 1.05 0.28 -1.33 0.00 0.00 177.39 177.67 4trx h SER 46 N 0.00 0.31 0.44 -1.43 0.02 -1.78 0.18 113.55 111.28 4trx h SER 46 Ca 0.00 -0.03 -0.30 0.00 -0.84 0.00 0.00 61.79 60.62 4trx h SER 46 Cb 0.41 -0.08 -0.05 0.00 0.14 0.00 0.00 62.40 62.82 4trx h SER 46 CO 0.00 0.30 -1.78 -0.62 -1.14 0.00 0.00 176.83 173.59 4trx n GLU 47 N -4.42 0.64 0.06 3.45 1.02 -1.20 -4.50 120.64 115.69 4trx n GLU 47 Ca 0.01 0.27 -0.03 0.00 -0.02 0.00 0.00 57.16 57.38 4trx n GLU 47 Cb 0.13 -1.77 -0.02 0.00 -0.02 0.00 0.00 31.44 29.77 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 -0.22 -5.21 3.49 1.63 -1.56 -3.40 116.57 111.30 4trx h LYS 48 Ca -0.31 0.01 -0.66 0.00 -0.85 0.00 0.00 60.65 58.85 4trx h LYS 48 Cb 2.04 0.05 -0.16 0.00 -0.60 0.00 0.00 32.23 33.55 4trx h LYS 48 CO 0.07 -0.14 0.53 0.71 -3.45 0.00 0.00 179.45 177.17 4trx s TYR 49 N -2.26 2.83 -2.09 1.91 2.02 0.02 -4.81 117.35 114.97 4trx s TYR 49 Ca -0.03 -0.81 0.25 0.00 -0.37 0.00 0.00 57.07 56.10 4trx s TYR 49 Cb 0.00 -4.24 0.40 0.00 -0.40 0.00 0.00 41.96 37.73 4trx s TYR 49 CO 0.10 -1.55 1.35 -1.13 -1.57 0.00 0.00 175.55 172.75 4trx n SER 50 N 7.21 1.71 -1.26 2.29 3.41 -1.26 -3.93 113.62 121.78 4trx n SER 50 Ca 0.01 -1.34 0.11 0.00 -0.26 0.00 0.00 58.87 57.40 4trx n SER 50 Cb 0.46 0.25 0.30 0.00 -0.26 0.00 0.00 64.21 64.96 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 -0.08 3.67 -4.16 4.04 2.85 -1.26 -4.93 115.26 115.39 4trx n ASN 51 Ca 0.12 -2.00 -0.12 0.00 -0.11 0.00 0.00 54.58 52.47 4trx n ASN 51 Cb 0.43 -0.44 -0.10 0.00 1.24 0.00 0.00 39.78 40.90 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 -1.12 0.77 -0.00 3.44 1.01 -1.25 -4.82 120.40 118.42 4trx s VAL 52 Ca 0.46 -1.70 -0.02 0.00 0.00 0.00 0.00 61.98 60.72 4trx s VAL 52 Cb 0.24 -1.40 -0.04 0.00 0.00 0.00 0.00 36.38 35.18 4trx s VAL 52 CO 0.32 -0.68 0.16 -0.63 0.00 0.00 0.00 175.10 174.27 4trx s ILE 53 N -2.84 5.29 0.02 2.22 1.09 -1.07 -5.01 121.20 120.90 4trx s ILE 53 Ca 0.06 -0.23 0.03 0.00 -1.10 0.00 0.00 60.65 59.41 4trx s ILE 53 Cb -0.00 -3.47 -0.01 0.00 -1.06 0.00 0.00 42.46 37.91 4trx s ILE 53 CO -0.02 0.31 -0.09 -0.36 -0.10 0.00 0.00 174.94 174.68 4trx s PHE 54 N -1.32 0.83 0.09 3.97 0.08 -1.26 -2.50 117.98 117.86 4trx s PHE 54 Ca 0.27 -0.28 0.02 0.00 0.12 0.00 0.00 56.93 57.06 4trx s PHE 54 Cb -0.13 -0.51 -0.04 0.00 -0.57 0.00 0.00 43.02 41.78 4trx s PHE 54 CO 0.19 -0.01 -0.07 -0.51 -0.10 0.00 0.00 175.22 174.72 4trx s LEU 55 N -0.78 2.48 -0.14 -0.37 1.02 -1.00 0.49 118.68 120.38 4trx s LEU 55 Ca -0.01 -0.95 -0.01 0.00 0.02 0.00 0.00 54.13 53.19 4trx s LEU 55 Cb -0.06 -0.07 0.04 0.00 0.02 0.00 0.00 46.19 46.12 4trx s LEU 55 CO 0.00 -0.44 -0.04 -0.70 0.02 0.00 0.00 176.35 175.19 4trx s GLU 56 N -3.56 1.25 -0.08 1.70 -6.30 -0.03 -1.80 118.70 109.87 4trx s GLU 56 Ca 0.09 -0.36 -0.04 0.00 -2.50 0.00 0.00 54.97 52.15 4trx s GLU 56 Cb 0.04 -1.78 -0.04 0.00 0.00 0.00 0.00 34.13 32.35 4trx s GLU 56 CO -0.04 -0.40 0.11 0.08 0.02 0.00 0.00 175.26 175.02 4trx s VAL 57 N 1.72 5.13 -0.43 3.70 1.01 -1.04 -2.53 120.40 127.96 4trx s VAL 57 Ca 0.02 -0.02 -0.15 0.00 0.00 0.00 0.00 61.98 61.83 4trx s VAL 57 Cb -0.14 -3.25 0.03 0.00 0.00 0.00 0.00 36.38 33.02 4trx s VAL 57 CO -0.07 0.55 0.33 -0.62 0.00 0.00 0.00 175.10 175.28 4trx s ASP 58 N -1.20 6.12 0.00 3.32 2.15 -1.26 -2.51 116.67 123.30 4trx s ASP 58 Ca 0.17 -1.01 0.02 0.00 0.43 0.00 0.00 52.55 52.16 4trx s ASP 58 Cb -0.12 -2.17 0.14 0.00 -0.30 0.00 0.00 42.92 40.48 4trx s ASP 58 CO 0.07 -0.51 0.53 1.33 -0.17 0.00 0.00 175.17 176.41 4trx n VAL 59 N 5.18 0.00 -0.10 1.11 0.24 -1.04 -0.46 118.33 123.26 4trx n VAL 59 Ca -0.11 0.00 -0.17 0.00 -2.04 0.00 0.00 64.34 62.02 4trx n VAL 59 Cb 0.46 -0.42 -0.09 0.00 -1.47 0.00 0.00 33.84 32.33 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 -0.60 2.12 -0.01 -1.34 2.03 -1.26 -4.35 116.55 113.13 4trx n ASP 60 Ca 0.02 0.02 0.09 0.00 0.52 0.00 0.00 54.79 55.44 4trx n ASP 60 Cb 0.01 -0.43 -0.15 0.00 -0.72 0.00 0.00 41.12 39.83 4trx n ASP 60 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 4trx n ASP 61 N -3.39 0.49 -2.19 1.67 2.03 -1.07 -4.44 116.55 109.64 4trx n ASP 61 Ca -0.38 0.00 -0.28 0.00 0.52 0.00 0.00 54.79 54.65 4trx n ASP 61 Cb 0.85 1.85 0.04 0.00 -0.72 0.00 0.00 41.12 43.14 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 2.21 0.00 -0.16 0.00 4.20 -1.76 0.45 115.11 120.05 4trx h GLN 63 Ca 0.44 0.00 -0.10 0.00 0.06 0.00 0.00 58.65 59.05 4trx h GLN 63 Cb 1.20 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.97 4trx h GLN 63 CO 1.04 0.00 -0.36 0.38 -0.67 0.00 0.00 178.83 179.22 4trx h ASP 64 N 0.00 0.35 0.14 1.46 2.03 -1.93 -1.01 116.42 117.46 4trx h ASP 64 Ca 0.00 -0.14 -0.22 0.00 -0.73 0.00 0.00 57.03 55.94 4trx h ASP 64 Cb 0.32 -0.10 0.02 0.00 -0.83 0.00 0.00 39.33 38.74 4trx h ASP 64 CO 0.00 0.69 -1.02 0.58 -1.03 0.00 0.00 179.24 178.45 4trx h VAL 65 N 0.29 1.37 0.16 4.15 2.07 -1.26 -3.01 116.25 120.02 4trx h VAL 65 Ca 0.03 -2.52 -0.01 0.00 0.82 0.00 0.00 66.70 65.03 4trx h VAL 65 Cb 0.77 3.07 0.00 0.00 -1.52 0.00 0.00 31.29 33.61 4trx h VAL 65 CO 0.06 0.72 -0.08 0.00 0.02 0.00 0.00 177.57 178.29 4trx h ALA 66 N 0.05 -0.22 -0.15 1.67 0.00 -1.48 -1.13 119.26 118.00 4trx h ALA 66 Ca -0.19 -0.07 0.04 0.00 0.00 0.00 0.00 54.91 54.69 4trx h ALA 66 Cb 1.72 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 19.59 4trx h ALA 66 CO 0.14 -0.60 0.16 0.66 0.00 0.00 0.00 179.25 179.61 4trx h SER 67 N -0.26 0.00 -0.60 0.00 4.64 -1.32 0.69 113.55 116.70 4trx h SER 67 Ca -0.02 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.27 4trx h SER 67 Cb 0.21 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.27 4trx h SER 67 CO 0.04 0.00 0.26 -0.08 -0.87 0.00 0.00 176.83 176.17 4trx h GLU 68 N 0.00 0.88 -0.04 4.77 4.81 -1.07 -0.93 114.58 123.01 4trx h GLU 68 Ca 0.07 -0.15 0.00 0.00 -0.13 0.00 0.00 59.36 59.15 4trx h GLU 68 Cb 0.40 -0.15 0.00 0.00 0.63 0.00 0.00 28.75 29.63 4trx h GLU 68 CO -0.00 0.74 0.00 0.00 -0.73 0.00 0.00 179.01 179.02 4trx n GLU 70 N -0.14 -5.40 -1.34 0.00 1.02 -0.35 -4.95 120.64 109.48 4trx n GLU 70 Ca 0.19 0.66 -0.31 0.00 -0.02 0.00 0.00 57.16 57.69 4trx n GLU 70 Cb 0.27 -5.36 0.10 0.00 -0.02 0.00 0.00 31.44 26.43 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 -3.56 3.26 0.00 2.62 1.01 -1.13 -4.97 120.40 117.63 4trx s VAL 71 Ca 0.11 0.41 0.00 0.00 0.00 0.00 0.00 61.98 62.50 4trx s VAL 71 Cb -0.05 -2.97 0.00 0.00 0.00 0.00 0.00 36.38 33.36 4trx s VAL 71 CO 0.80 -0.54 0.75 1.17 0.00 0.00 0.00 175.10 177.28 4trx n LYS 72 N -3.53 0.00 0.00 2.72 4.81 -1.26 -4.93 118.16 115.97 4trx n LYS 72 Ca 0.08 -0.65 0.00 0.00 -0.87 0.00 0.00 58.31 56.87 4trx n LYS 72 Cb 0.54 -0.37 0.00 0.00 0.02 0.00 0.00 35.03 35.22 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 -0.98 2.88 0.50 0.00 -4.23 -1.26 -4.13 115.64 108.42 4trx s THR 74 Ca 0.00 -1.79 -0.18 0.00 -1.18 0.00 0.00 61.69 58.54 4trx s THR 74 Cb 0.00 -2.41 -0.08 0.00 1.34 0.00 0.00 72.50 71.35 4trx s THR 74 CO 0.00 -0.11 0.99 -2.16 -0.54 0.00 0.00 174.62 172.80 4trx s PRO 75 N -2.76 3.93 -0.02 3.99 0.04 -1.26 -4.93 135.00 133.99 4trx s PRO 75 Ca 0.23 1.03 0.03 0.00 0.04 0.00 0.00 61.00 62.34 4trx s PRO 75 Cb -0.08 -2.13 -0.01 0.00 0.04 0.00 0.00 34.50 32.32 4trx s PRO 75 CO 0.13 -0.29 -0.12 0.99 0.04 0.00 0.00 177.00 177.76 4trx s THR 76 N -2.49 0.96 -0.10 1.26 2.01 0.26 -2.69 115.64 114.84 4trx s THR 76 Ca 0.60 -0.49 0.00 0.00 0.31 0.00 0.00 61.69 62.11 4trx s THR 76 Cb -0.11 -0.81 -0.02 0.00 0.01 0.00 0.00 72.50 71.57 4trx s THR 76 CO 0.28 0.28 -0.11 -0.36 -0.69 0.00 0.00 174.62 174.01 4trx s PHE 77 N -0.12 2.83 0.15 4.92 0.08 -1.01 0.24 117.98 125.06 4trx s PHE 77 Ca 0.02 -0.39 0.08 0.00 0.12 0.00 0.00 56.93 56.76 4trx s PHE 77 Cb -0.06 -1.79 -0.04 0.00 -0.57 0.00 0.00 43.02 40.56 4trx s PHE 77 CO 0.00 -0.02 -0.17 -0.65 -0.10 0.00 0.00 175.22 174.28 4trx s GLN 78 N -0.08 1.22 -0.23 0.44 -0.21 -0.98 -1.91 119.66 117.91 4trx s GLN 78 Ca -0.01 -1.37 0.02 0.00 0.02 0.00 0.00 55.36 54.02 4trx s GLN 78 Cb -0.14 -1.25 0.05 0.00 1.00 0.00 0.00 33.01 32.68 4trx s GLN 78 CO 0.03 0.25 -0.10 -0.06 -2.12 0.00 0.00 175.29 173.30 4trx s PHE 79 N -2.05 2.81 -0.11 0.91 0.40 0.16 -0.96 117.98 119.15 4trx s PHE 79 Ca 0.14 -1.97 -0.01 0.00 -0.60 0.00 0.00 56.93 54.50 4trx s PHE 79 Cb -0.06 -1.77 -0.03 0.00 0.51 0.00 0.00 43.02 41.68 4trx s PHE 79 CO 0.06 -0.82 -0.07 -0.06 0.70 0.00 0.00 175.22 175.03 4trx s PHE 80 N 1.26 2.95 -0.04 0.36 0.08 -0.65 -1.51 117.98 120.42 4trx s PHE 80 Ca -0.05 -0.19 0.03 0.00 0.12 0.00 0.00 56.93 56.83 4trx s PHE 80 Cb -0.18 -1.82 0.01 0.00 -0.57 0.00 0.00 43.02 40.45 4trx s PHE 80 CO -0.07 0.12 -0.12 0.21 -0.10 0.00 0.00 175.22 175.26 4trx s LYS 81 N -0.21 1.39 0.00 0.44 2.20 0.65 -1.90 119.74 122.31 4trx s LYS 81 Ca 0.03 -0.40 0.00 0.00 -0.36 0.00 0.00 55.97 55.24 4trx s LYS 81 Cb -0.13 -1.22 0.00 0.00 -1.51 0.00 0.00 37.83 34.97 4trx s LYS 81 CO 0.03 0.11 0.00 1.63 -0.36 0.00 0.00 175.35 176.75 4trx n LYS 82 N 3.47 -1.41 0.00 4.03 5.02 -1.25 0.18 118.16 128.19 4trx n LYS 82 Ca -0.20 0.26 0.00 0.00 -2.02 0.00 0.00 58.31 56.34 4trx n LYS 82 Cb 0.53 -4.09 0.00 0.00 -0.02 0.00 0.00 35.03 31.45 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 0.16 1.79 3.83 0.72 0.00 -1.26 -5.07 105.19 105.35 4trx n GLY 83 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 4trx n GLY 83 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 4trx s GLN 84 N -0.54 3.17 0.35 1.61 -2.07 0.13 -5.05 119.66 117.26 4trx s GLN 84 Ca 0.00 -0.46 -0.26 0.00 -1.82 0.00 0.00 55.36 52.82 4trx s GLN 84 Cb 0.00 -2.92 -0.09 0.00 -1.09 0.00 0.00 33.01 28.91 4trx s GLN 84 CO 0.00 0.64 1.09 0.21 -1.32 0.00 0.00 175.29 175.91 4trx s LYS 85 N -1.93 4.33 0.00 9.60 2.20 -1.26 -0.26 119.74 132.42 4trx s LYS 85 Ca 0.26 1.68 0.00 0.00 -0.36 0.00 0.00 55.97 57.54 4trx s LYS 85 Cb -0.12 -2.81 0.00 0.00 -1.51 0.00 0.00 37.83 33.39 4trx s LYS 85 CO 0.17 -0.04 0.00 1.33 -0.36 0.00 0.00 175.35 176.46 4trx n VAL 86 N 0.43 0.00 -3.83 4.02 0.24 -0.57 -4.88 118.33 113.74 4trx n VAL 86 Ca 0.03 0.00 -0.12 0.00 -2.04 0.00 0.00 64.34 62.21 4trx n VAL 86 Cb 0.47 -0.10 -0.10 0.00 -1.47 0.00 0.00 33.84 32.65 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 -1.05 -0.04 -0.29 7.63 0.00 -1.18 -5.02 107.32 107.37 4trx s GLY 87 Ca 0.00 0.10 -0.14 0.00 0.00 0.00 0.00 44.72 44.69 4trx s GLY 87 CO 0.00 -0.04 0.81 -1.83 0.00 0.00 0.00 173.10 172.04 4trx s GLU 88 N -1.10 0.48 -0.09 2.90 4.04 -1.26 0.39 118.70 124.06 4trx s GLU 88 Ca -0.12 1.07 -0.06 0.00 0.04 0.00 0.00 54.97 55.90 4trx s GLU 88 Cb -0.06 0.48 0.03 0.00 0.02 0.00 0.00 34.13 34.60 4trx s GLU 88 CO 0.02 -0.14 0.22 -0.59 -1.84 0.00 0.00 175.26 172.93 4trx s PHE 89 N 2.28 -0.26 0.43 4.83 -0.12 -0.81 -5.03 117.98 119.31 4trx s PHE 89 Ca -0.06 0.63 0.08 0.00 -0.05 0.00 0.00 56.93 57.53 4trx s PHE 89 Cb -0.08 0.06 0.01 0.00 -0.63 0.00 0.00 43.02 42.38 4trx s PHE 89 CO -0.18 -0.15 0.52 -1.54 -0.05 0.00 0.00 175.22 173.81 4trx s SER 90 N 0.54 5.39 0.00 1.98 1.04 -1.26 -2.41 113.70 118.98 4trx s SER 90 Ca -0.04 -0.58 0.00 0.00 0.48 0.00 0.00 55.95 55.82 4trx s SER 90 Cb -0.05 -0.53 0.00 0.00 0.10 0.00 0.00 66.02 65.54 4trx s SER 90 CO -0.03 -0.78 0.00 0.61 0.98 0.00 0.00 173.24 174.02 4trx n GLY 91 N -1.78 3.38 1.37 7.32 0.00 -1.10 -4.80 105.19 109.59 4trx n GLY 91 Ca 0.07 -1.64 0.00 0.00 0.00 0.00 0.00 46.02 44.45 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 -0.33 2.71 -2.60 4.61 0.00 -1.26 -4.79 120.51 118.86 4trx n ALA 92 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.02 4trx n ALA 92 Cb 0.00 -1.19 -0.05 0.00 0.00 0.00 0.00 19.45 18.22 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 1.56 6.63 -0.23 0.00 3.04 -1.26 -4.89 114.94 119.78 4trx s ASN 93 Ca 0.00 0.53 -0.03 0.00 0.04 0.00 0.00 52.86 53.40 4trx s ASN 93 Cb 0.00 -2.42 -0.18 0.00 -1.54 0.00 0.00 41.25 37.10 4trx s ASN 93 CO 0.00 -0.74 -0.11 2.29 -3.04 0.00 0.00 177.10 175.50 4trx n LYS 94 N 6.47 0.66 0.11 0.43 2.85 -1.26 -4.14 118.16 123.27 4trx n LYS 94 Ca 0.05 0.21 0.07 0.00 -1.05 0.00 0.00 58.31 57.58 4trx n LYS 94 Cb 0.48 -1.56 0.36 0.00 -0.65 0.00 0.00 35.03 33.65 4trx n LYS 94 CO 0.00 0.00 0.00 -1.91 -0.05 0.00 0.00 177.40 175.44 4trx n GLU 95 N -3.49 0.08 0.10 -1.58 0.00 -1.26 -1.12 120.64 113.37 4trx n GLU 95 Ca -0.44 0.57 -0.23 0.00 0.00 0.00 0.00 57.16 57.06 4trx n GLU 95 Cb 0.98 -1.82 -0.15 0.00 0.00 0.00 0.00 31.44 30.44 4trx n GLU 95 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.13 176.91 4trx h LYS 96 N 0.00 0.44 -0.59 5.31 3.64 -1.98 -3.36 116.57 120.03 4trx h LYS 96 Ca 0.00 -0.75 0.09 0.00 -1.27 0.00 0.00 60.65 58.72 4trx h LYS 96 Cb 0.08 0.28 -0.11 0.00 -0.41 0.00 0.00 32.23 32.07 4trx h LYS 96 CO 0.00 1.36 -0.40 -0.07 -2.27 0.00 0.00 179.45 178.07 4trx h LEU 97 N 0.12 -1.38 0.00 5.20 3.38 -1.29 0.15 115.31 121.50 4trx h LEU 97 Ca -0.32 0.24 0.00 0.00 0.09 0.00 0.00 57.88 57.89 4trx h LEU 97 Cb 2.12 0.65 0.00 0.00 0.09 0.00 0.00 40.66 43.52 4trx h LEU 97 CO 0.21 -0.33 0.00 1.21 0.09 0.00 0.00 178.44 179.62 4trx n GLU 98 N -5.42 0.00 -0.35 1.13 2.13 -1.24 -0.17 120.64 116.72 4trx n GLU 98 Ca 0.03 0.84 0.12 0.00 0.66 0.00 0.00 57.16 58.80 4trx n GLU 98 Cb 0.35 -1.41 0.31 0.00 0.27 0.00 0.00 31.44 30.96 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 -1.29 1.66 -0.36 4.31 0.00 -1.65 -0.77 119.26 121.15 4trx h ALA 99 Ca 0.00 0.06 0.04 0.00 0.00 0.00 0.00 54.91 55.01 4trx h ALA 99 Cb 0.00 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.63 4trx h ALA 99 CO 0.00 0.01 0.13 1.15 0.00 0.00 0.00 179.25 180.54 4trx h THR 100 N 0.81 0.90 -0.52 0.00 2.02 0.12 -0.10 112.91 116.14 4trx h THR 100 Ca 0.55 -0.10 0.00 0.00 0.77 0.00 0.00 66.41 67.64 4trx h THR 100 Cb 0.80 0.59 -0.03 0.00 -1.74 0.00 0.00 68.15 67.77 4trx h THR 100 CO -0.34 0.05 0.34 0.40 0.37 0.00 0.00 175.52 176.35 4trx h ILE 101 N 0.29 1.14 0.00 3.11 2.04 0.89 0.61 117.51 125.58 4trx h ILE 101 Ca 0.16 -0.25 0.00 0.00 1.00 0.00 0.00 64.86 65.78 4trx h ILE 101 Cb 0.13 0.37 0.00 0.00 -0.74 0.00 0.00 36.82 36.58 4trx h ILE 101 CO -0.16 0.13 0.00 -3.20 0.00 0.00 0.00 178.15 174.92 4trx n ASN 102 N -4.46 0.44 -0.02 1.72 2.85 -0.16 -0.32 115.26 115.32 4trx n ASN 102 Ca 0.05 0.63 -0.16 0.00 -0.11 0.00 0.00 54.58 54.99 4trx n ASN 102 Cb 0.05 -0.72 -0.10 0.00 1.24 0.00 0.00 39.78 40.25 4trx n ASN 102 CO 0.00 0.00 0.00 -0.08 -2.11 0.00 0.00 177.26 175.07 4trx h GLU 103 N 0.00 0.37 -0.01 1.20 4.57 0.14 -3.32 114.58 117.51 4trx h GLU 103 Ca 0.00 -0.34 0.00 0.00 -1.18 0.00 0.00 59.36 57.84 4trx h GLU 103 Cb 0.24 0.09 0.00 0.00 -0.16 0.00 0.00 28.75 28.91 4trx h GLU 103 CO 0.00 1.01 -0.48 1.28 -1.18 0.00 0.00 179.01 179.64 4trx n LEU 104 N -4.33 1.73 0.00 1.64 4.77 -1.02 -5.12 117.00 114.67 4trx n LEU 104 Ca -0.09 -0.73 0.00 0.00 -0.03 0.00 0.00 56.01 55.16 4trx n LEU 104 Cb 0.58 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.67 4trx n LEU 104 CO 0.44 0.33 0.09 0.55 -1.33 0.00 0.00 177.39 177.47