#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 4trx s VAL 2 N 0.00 4.70 0.03 2.03 1.01 -1.26 -1.81 120.40 125.11 4trx s VAL 2 Ca 0.00 1.14 0.01 0.00 0.00 0.00 0.00 61.98 63.13 4trx s VAL 2 Cb 0.00 -3.85 -0.02 0.00 0.00 0.00 0.00 36.38 32.51 4trx s VAL 2 CO 0.00 0.33 -0.06 -0.75 0.00 0.00 0.00 175.10 174.63 4trx s LYS 3 N -1.68 0.44 -0.14 2.72 2.20 -0.37 -4.96 119.74 117.94 4trx s LYS 3 Ca 0.37 -0.67 -0.05 0.00 -0.36 0.00 0.00 55.97 55.26 4trx s LYS 3 Cb -0.17 -0.16 -0.03 0.00 -1.51 0.00 0.00 37.83 35.96 4trx s LYS 3 CO 0.20 0.02 0.02 -1.14 -0.36 0.00 0.00 175.35 174.08 4trx s GLN 4 N -1.45 3.59 0.64 4.03 0.74 -1.26 0.68 119.66 126.63 4trx s GLN 4 Ca -0.11 -0.41 0.03 0.00 0.05 0.00 0.00 55.36 54.91 4trx s GLN 4 Cb -0.09 -3.00 0.12 0.00 1.10 0.00 0.00 33.01 31.14 4trx s GLN 4 CO -0.00 0.40 0.89 -0.89 -0.55 0.00 0.00 175.29 175.13 4trx n ILE 5 N 3.09 0.00 0.00 -2.34 2.08 -1.03 -4.94 119.36 116.22 4trx n ILE 5 Ca -0.17 -1.61 0.00 0.00 0.56 0.00 0.00 62.75 61.53 4trx n ILE 5 Cb 0.53 -0.79 0.00 0.00 -0.75 0.00 0.00 39.64 38.62 4trx n ILE 5 CO 0.00 0.00 0.00 -1.84 0.56 0.00 0.00 176.55 175.27 4trx n GLU 6 N -2.57 0.00 -3.41 0.38 0.00 -1.26 -4.78 120.64 109.00 4trx n GLU 6 Ca 0.16 0.00 -0.12 0.00 0.00 0.00 0.00 57.16 57.20 4trx n GLU 6 Cb 0.56 -0.16 -0.03 0.00 0.00 0.00 0.00 31.44 31.81 4trx n GLU 6 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.13 176.00 4trx n SER 7 N -0.92 -0.84 0.03 -1.84 3.41 -1.26 -4.50 113.62 107.70 4trx n SER 7 Ca 0.00 -2.44 -0.13 0.00 -0.26 0.00 0.00 58.87 56.04 4trx n SER 7 Cb 0.00 1.65 -0.09 0.00 -0.26 0.00 0.00 64.21 65.51 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 -0.09 -0.75 4.33 3.64 -1.98 -1.72 116.57 120.00 4trx h LYS 8 Ca -0.19 0.01 0.16 0.00 -1.27 0.00 0.00 60.65 59.35 4trx h LYS 8 Cb 0.87 0.02 -0.11 0.00 -0.41 0.00 0.00 32.23 32.60 4trx h LYS 8 CO 0.26 0.31 0.22 1.15 -2.27 0.00 0.00 179.45 179.13 4trx h THR 9 N -0.52 0.55 0.34 1.00 2.02 -1.98 0.18 112.91 114.50 4trx h THR 9 Ca -0.01 -0.11 -0.01 0.00 0.77 0.00 0.00 66.41 67.05 4trx h THR 9 Cb 0.45 0.20 -0.00 0.00 -1.74 0.00 0.00 68.15 67.05 4trx h THR 9 CO 0.02 0.06 -0.21 0.00 0.37 0.00 0.00 175.52 175.76 4trx h ALA 10 N 1.59 -0.51 -0.67 6.16 0.00 -1.94 0.25 119.26 124.14 4trx h ALA 10 Ca 0.42 -0.10 0.19 0.00 0.00 0.00 0.00 54.91 55.42 4trx h ALA 10 Cb 0.70 0.25 -0.03 0.00 0.00 0.00 0.00 17.79 18.72 4trx h ALA 10 CO -0.48 -0.80 0.56 0.35 0.00 0.00 0.00 179.25 178.89 4trx h PHE 11 N -0.52 0.00 0.00 0.00 3.57 -0.05 0.60 116.94 120.53 4trx h PHE 11 Ca -0.04 0.00 -0.18 0.00 3.53 0.00 0.00 57.97 61.28 4trx h PHE 11 Cb 0.43 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 39.15 4trx h PHE 11 CO -0.09 0.00 -0.85 0.37 -2.23 0.00 0.00 178.31 175.51 4trx h GLN 12 N 0.00 0.02 -0.02 1.11 4.15 0.12 -3.25 115.11 117.24 4trx h GLN 12 Ca 0.32 -0.03 -0.10 0.00 0.77 0.00 0.00 58.65 59.61 4trx h GLN 12 Cb 1.44 0.01 0.01 0.00 0.21 0.00 0.00 27.48 29.15 4trx h GLN 12 CO -0.00 0.86 -0.38 0.93 -1.93 0.00 0.00 178.83 178.31 4trx h GLU 13 N 0.01 0.30 -0.96 1.69 5.08 0.17 -2.95 114.58 117.91 4trx h GLU 13 Ca -0.01 -0.29 0.12 0.00 -1.00 0.00 0.00 59.36 58.18 4trx h GLU 13 Cb 1.50 0.07 -0.08 0.00 0.50 0.00 0.00 28.75 30.74 4trx h GLU 13 CO 0.11 0.97 0.59 0.00 -1.00 0.00 0.00 179.01 179.69 4trx h ALA 14 N 0.34 1.45 0.00 3.43 0.00 -1.47 0.64 119.26 123.65 4trx h ALA 14 Ca -0.04 0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.90 4trx h ALA 14 Cb 1.08 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.69 4trx h ALA 14 CO 0.08 0.17 0.00 1.28 0.00 0.00 0.00 179.25 180.78 4trx n LEU 15 N -4.66 0.00 -0.00 0.00 4.77 -1.22 -1.73 117.00 114.16 4trx n LEU 15 Ca 0.18 0.35 0.02 0.00 -0.03 0.00 0.00 56.01 56.53 4trx n LEU 15 Cb 0.35 -0.35 -0.11 0.00 -2.33 0.00 0.00 43.42 40.98 4trx n LEU 15 CO 0.27 -0.06 -0.58 -0.67 -1.33 0.00 0.00 177.39 175.01 4trx n ASP 16 N -1.35 0.44 -0.90 -1.43 2.03 0.21 -4.01 116.55 111.54 4trx n ASP 16 Ca 0.10 0.19 0.11 0.00 0.52 0.00 0.00 54.79 55.71 4trx n ASP 16 Cb 0.22 0.86 0.09 0.00 -0.72 0.00 0.00 41.12 41.58 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 -2.42 2.48 0.10 -1.67 0.00 -0.25 -4.16 120.51 114.59 4trx n ALA 17 Ca -0.12 -0.68 0.09 0.00 0.00 0.00 0.00 53.44 52.73 4trx n ALA 17 Cb 0.81 -0.76 0.26 0.00 0.00 0.00 0.00 19.45 19.76 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 1.25 2.54 -0.61 0.00 0.00 -0.70 -4.99 120.51 118.00 4trx n ALA 18 Ca 0.13 -1.06 0.00 0.00 0.00 0.00 0.00 53.44 52.51 4trx n ALA 18 Cb 0.56 -0.97 0.00 0.00 0.00 0.00 0.00 19.45 19.04 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 1.31 0.98 0.00 0.00 0.00 -1.26 -2.36 105.19 103.86 4trx n GLY 19 Ca 0.19 0.61 0.00 0.00 0.00 0.00 0.00 46.02 46.82 4trx n GLY 19 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 4trx n ASP 20 N 7.49 0.00 -3.33 1.61 5.68 -1.26 -4.64 116.55 122.09 4trx n ASP 20 Ca 0.00 -1.00 -0.31 0.00 -0.50 0.00 0.00 54.79 52.98 4trx n ASP 20 Cb 0.00 0.00 0.29 0.00 -1.14 0.00 0.00 41.12 40.27 4trx n ASP 20 CO 0.00 0.00 0.00 -0.54 -1.33 0.00 0.00 177.20 175.33 4trx s LYS 21 N 0.00 -3.20 0.15 0.11 1.02 -1.00 -4.11 119.74 112.72 4trx s LYS 21 Ca 0.00 0.09 -0.30 0.00 0.02 0.00 0.00 55.97 55.78 4trx s LYS 21 Cb 0.00 -1.35 -0.08 0.00 -0.52 0.00 0.00 37.83 35.88 4trx s LYS 21 CO 0.00 -5.04 1.31 -1.17 -0.92 0.00 0.00 175.35 169.53 4trx s LEU 22 N -7.95 4.40 -0.27 3.17 2.96 -1.26 -4.57 118.68 115.15 4trx s LEU 22 Ca 0.68 2.31 0.01 0.00 -0.22 0.00 0.00 54.13 56.91 4trx s LEU 22 Cb -0.12 -3.60 0.08 0.00 0.50 0.00 0.00 46.19 43.05 4trx s LEU 22 CO 0.57 -0.55 0.01 -0.69 -1.32 0.00 0.00 176.35 174.38 4trx s VAL 23 N 0.55 1.45 -0.23 1.68 1.01 -0.81 -2.58 120.40 121.47 4trx s VAL 23 Ca 0.59 -1.47 -0.08 0.00 0.00 0.00 0.00 61.98 61.02 4trx s VAL 23 Cb -0.35 -1.90 -0.04 0.00 0.00 0.00 0.00 36.38 34.09 4trx s VAL 23 CO 0.34 -0.37 0.10 -0.69 0.00 0.00 0.00 175.10 174.48 4trx s VAL 24 N 1.38 4.79 0.11 2.92 1.01 -1.08 -0.33 120.40 129.20 4trx s VAL 24 Ca 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 61.98 61.97 4trx s VAL 24 Cb -0.18 -3.22 -0.04 0.00 0.00 0.00 0.00 36.38 32.93 4trx s VAL 24 CO -0.12 0.37 0.28 -0.69 0.00 0.00 0.00 175.10 174.94 4trx s VAL 25 N 1.13 5.30 -0.56 2.92 1.01 0.52 -2.63 120.40 128.09 4trx s VAL 25 Ca 0.05 -0.30 0.04 0.00 0.00 0.00 0.00 61.98 61.77 4trx s VAL 25 Cb -0.14 -3.65 0.14 0.00 0.00 0.00 0.00 36.38 32.73 4trx s VAL 25 CO 0.04 0.05 0.32 -0.62 0.00 0.00 0.00 175.10 174.89 4trx s ASP 26 N -2.64 4.38 -0.73 3.32 2.15 -0.81 -1.45 116.67 120.89 4trx s ASP 26 Ca 0.37 -3.22 -0.26 0.00 0.43 0.00 0.00 52.55 49.86 4trx s ASP 26 Cb -0.12 -1.59 0.01 0.00 -0.30 0.00 0.00 42.92 40.91 4trx s ASP 26 CO 0.27 -0.19 1.55 -0.36 -0.17 0.00 0.00 175.17 176.27 4trx s PHE 27 N -0.57 2.04 0.00 -5.34 0.08 0.27 -2.57 117.98 111.89 4trx s PHE 27 Ca 0.19 0.24 0.00 0.00 0.12 0.00 0.00 56.93 57.48 4trx s PHE 27 Cb -0.20 -4.40 0.00 0.00 -0.57 0.00 0.00 43.02 37.85 4trx s PHE 27 CO -0.05 -2.13 0.00 -1.13 -0.10 0.00 0.00 175.22 171.81 4trx n SER 28 N 10.89 0.00 -4.33 1.36 3.41 -0.97 -0.35 113.62 123.63 4trx n SER 28 Ca 0.14 -0.63 -0.32 0.00 -0.26 0.00 0.00 58.87 57.81 4trx n SER 28 Cb 0.50 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 64.30 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 -1.93 2.30 -0.12 7.33 0.00 -1.26 -2.36 121.76 125.72 4trx s ALA 29 Ca 0.00 -1.05 -0.20 0.00 0.00 0.00 0.00 51.96 50.71 4trx s ALA 29 Cb 0.00 -0.73 -0.26 0.00 0.00 0.00 0.00 23.12 22.13 4trx s ALA 29 CO 0.00 0.47 0.58 0.00 0.00 0.00 0.00 175.76 176.81 4trx h THR 30 N 4.76 1.23 -0.31 0.00 1.03 -1.95 -3.36 112.91 114.31 4trx h THR 30 Ca -0.38 -2.37 0.02 0.00 -0.01 0.00 0.00 66.41 63.67 4trx h THR 30 Cb 1.16 2.83 -0.02 0.00 -1.07 0.00 0.00 68.15 71.04 4trx h THR 30 CO 0.48 0.61 0.16 4.11 -0.01 0.00 0.00 175.52 180.88 4trx h TRP 31 N -0.58 0.30 -3.45 0.00 5.08 -2.01 -3.44 115.95 111.85 4trx h TRP 31 Ca -0.23 0.01 -0.55 0.00 1.08 0.00 0.00 58.89 59.20 4trx h TRP 31 Cb 1.51 -0.09 0.19 0.00 -3.00 0.00 0.00 29.16 27.78 4trx h TRP 31 CO 0.16 0.17 -0.30 0.00 -1.28 0.00 0.00 178.44 177.19 4trx n GLY 33 N 1.41 -0.76 0.00 0.00 0.00 -1.26 -3.71 105.19 100.87 4trx n GLY 33 Ca 0.10 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 46.02 4trx n GLY 33 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 4trx n PRO 34 N -3.62 0.00 -0.08 1.61 -0.02 -1.26 -0.15 135.00 131.48 4trx n PRO 34 Ca -0.04 0.19 -0.20 0.00 -2.02 0.00 0.00 63.50 61.43 4trx n PRO 34 Cb 0.16 -1.64 -0.13 0.00 -0.02 0.00 0.00 33.50 31.87 4trx n PRO 34 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 4trx n LYS 36 N -3.37 1.63 0.06 0.00 4.81 0.79 -3.68 118.16 118.39 4trx n LYS 36 Ca -0.41 -0.94 -0.08 0.00 -0.87 0.00 0.00 58.31 56.01 4trx n LYS 36 Cb 1.01 -1.36 -0.12 0.00 0.02 0.00 0.00 35.03 34.57 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 1.86 0.03 -0.66 1.64 4.05 -1.37 -3.18 114.93 117.30 4trx h MET 37 Ca 0.00 -0.06 0.00 0.00 -0.28 0.00 0.00 59.70 59.36 4trx h MET 37 Cb 0.41 0.02 0.00 0.00 -0.80 0.00 0.00 31.60 31.23 4trx h MET 37 CO 0.00 0.99 0.00 -0.89 0.23 0.00 0.00 176.91 177.24 4trx n ILE 38 N -3.35 1.06 -0.07 1.77 5.41 -1.24 -4.35 119.36 118.60 4trx n ILE 38 Ca -0.02 -0.93 -0.14 0.00 1.00 0.00 0.00 62.75 62.65 4trx n ILE 38 Cb 0.96 0.36 -0.05 0.00 -0.71 0.00 0.00 39.64 40.19 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 3.85 0.70 0.00 0.38 3.64 -1.69 -2.82 116.57 120.63 4trx h LYS 39 Ca 0.00 -0.44 0.00 0.00 -1.27 0.00 0.00 60.65 58.94 4trx h LYS 39 Cb 0.99 0.05 0.00 0.00 -0.41 0.00 0.00 32.23 32.86 4trx h LYS 39 CO 0.05 1.06 0.00 -2.30 -2.27 0.00 0.00 179.45 175.99 4trx n PRO 40 N -4.19 0.00 -0.11 1.90 -0.02 -1.26 0.18 135.00 131.50 4trx n PRO 40 Ca -0.05 0.04 -0.22 0.00 -2.02 0.00 0.00 63.50 61.25 4trx n PRO 40 Cb 0.55 -1.50 -0.08 0.00 -0.02 0.00 0.00 33.50 32.45 4trx n PRO 40 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 4trx n PHE 41 N -1.02 0.00 0.14 6.00 3.01 -1.07 -3.87 117.46 120.65 4trx n PHE 41 Ca 0.00 0.00 0.08 0.00 1.01 0.00 0.00 57.45 58.54 4trx n PHE 41 Cb 0.00 -0.78 0.05 0.00 -0.01 0.00 0.00 39.48 38.74 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 -0.62 0.00 0.00 1.38 3.57 -1.22 -3.23 116.94 116.82 4trx h PHE 42 Ca -0.53 0.00 0.00 0.00 3.53 0.00 0.00 57.97 60.97 4trx h PHE 42 Cb 1.53 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.27 4trx h PHE 42 CO -0.05 0.17 -0.43 1.58 -2.23 0.00 0.00 178.31 177.35 4trx n HIS 43 N -2.94 0.67 0.05 0.41 -0.00 0.47 -3.61 115.22 110.27 4trx n HIS 43 Ca 0.00 0.20 -0.06 0.00 0.46 0.00 0.00 57.72 58.32 4trx n HIS 43 Cb 0.62 -0.74 -0.11 0.00 -0.12 0.00 0.00 29.99 29.63 4trx n HIS 43 CO 0.00 0.00 0.00 1.03 0.46 0.00 0.00 176.34 177.83 4trx h SER 44 N 0.00 0.00 0.00 0.26 0.87 -1.66 -3.19 113.55 109.83 4trx h SER 44 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 4trx h SER 44 Cb 0.74 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.70 4trx h SER 44 CO 0.00 0.93 0.01 0.18 -0.53 0.00 0.00 176.83 177.43 4trx n LEU 45 N -3.24 0.00 -0.06 2.23 4.77 -1.24 -2.14 117.00 117.32 4trx n LEU 45 Ca -0.04 0.37 0.21 0.00 -0.03 0.00 0.00 56.01 56.51 4trx n LEU 45 Cb 0.94 -0.37 0.66 0.00 -2.33 0.00 0.00 43.42 42.33 4trx n LEU 45 CO 0.46 -0.37 1.20 -1.28 -1.33 0.00 0.00 177.39 176.07 4trx h SER 46 N 0.00 0.07 0.00 -1.43 0.87 -1.76 -2.47 113.55 108.83 4trx h SER 46 Ca 0.00 0.00 -0.24 0.00 -1.23 0.00 0.00 61.79 60.33 4trx h SER 46 Cb 0.03 -0.01 -0.04 0.00 -0.44 0.00 0.00 62.40 61.94 4trx h SER 46 CO 0.00 0.03 -1.89 -0.62 -0.53 0.00 0.00 176.83 173.82 4trx n GLU 47 N -4.38 0.53 0.12 2.24 -0.58 -0.91 -1.54 120.64 116.13 4trx n GLU 47 Ca 0.12 0.08 -0.15 0.00 -0.42 0.00 0.00 57.16 56.79 4trx n GLU 47 Cb 0.65 -1.32 -0.09 0.00 -0.57 0.00 0.00 31.44 30.12 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 0.00 -0.70 -5.14 3.49 3.11 -1.58 -3.34 116.57 112.41 4trx h LYS 48 Ca -0.35 0.05 -0.67 0.00 -2.81 0.00 0.00 60.65 56.87 4trx h LYS 48 Cb 1.56 0.16 -0.17 0.00 -1.00 0.00 0.00 32.23 32.78 4trx h LYS 48 CO -0.05 -0.47 0.16 0.71 -2.81 0.00 0.00 179.45 176.99 4trx s TYR 49 N -5.57 2.99 -1.63 1.91 2.02 -0.94 -4.85 117.35 111.28 4trx s TYR 49 Ca -0.15 -0.45 0.24 0.00 -0.37 0.00 0.00 57.07 56.34 4trx s TYR 49 Cb 0.05 -3.67 0.31 0.00 -0.40 0.00 0.00 41.96 38.25 4trx s TYR 49 CO 0.56 -1.11 1.28 -1.13 -1.57 0.00 0.00 175.55 173.58 4trx n SER 50 N 6.45 1.29 -1.09 2.29 3.41 -1.26 -3.88 113.62 120.84 4trx n SER 50 Ca -0.05 -1.03 0.12 0.00 -0.26 0.00 0.00 58.87 57.65 4trx n SER 50 Cb 0.46 0.40 0.17 0.00 -0.26 0.00 0.00 64.21 64.98 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 -0.69 3.31 -4.19 4.04 2.85 -1.26 -4.92 115.26 114.40 4trx n ASN 51 Ca 0.09 -2.00 -0.22 0.00 -0.11 0.00 0.00 54.58 52.34 4trx n ASN 51 Cb 0.38 -0.16 -0.13 0.00 1.24 0.00 0.00 39.78 41.12 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 -1.68 1.32 -0.13 3.44 1.01 -1.25 -4.62 120.40 118.49 4trx s VAL 52 Ca 0.35 -1.14 -0.06 0.00 0.00 0.00 0.00 61.98 61.13 4trx s VAL 52 Cb 0.22 -1.19 -0.04 0.00 0.00 0.00 0.00 36.38 35.37 4trx s VAL 52 CO 0.31 0.03 0.07 -0.63 0.00 0.00 0.00 175.10 174.88 4trx s ILE 53 N -0.91 4.89 0.02 2.22 1.01 -1.06 -3.84 121.20 123.52 4trx s ILE 53 Ca 0.03 -0.02 0.08 0.00 0.00 0.00 0.00 60.65 60.75 4trx s ILE 53 Cb -0.09 -3.14 -0.03 0.00 0.01 0.00 0.00 42.46 39.22 4trx s ILE 53 CO 0.02 0.56 -0.25 -0.36 0.00 0.00 0.00 174.94 174.91 4trx s PHE 54 N -0.49 2.36 0.15 3.97 0.08 -0.75 -2.62 117.98 120.69 4trx s PHE 54 Ca 0.10 -0.40 0.05 0.00 0.12 0.00 0.00 56.93 56.81 4trx s PHE 54 Cb -0.12 -1.45 -0.04 0.00 -0.57 0.00 0.00 43.02 40.84 4trx s PHE 54 CO 0.02 0.08 -0.11 -0.51 -0.10 0.00 0.00 175.22 174.60 4trx s LEU 55 N -1.02 2.51 -0.12 -0.37 1.02 -1.08 -1.24 118.68 118.39 4trx s LEU 55 Ca 0.11 -0.98 -0.01 0.00 0.02 0.00 0.00 54.13 53.27 4trx s LEU 55 Cb -0.10 -0.42 0.04 0.00 0.02 0.00 0.00 46.19 45.72 4trx s LEU 55 CO 0.01 -0.28 -0.02 -0.70 0.02 0.00 0.00 176.35 175.38 4trx s GLU 56 N -3.54 0.97 -0.09 1.70 2.56 0.21 -1.93 118.70 118.59 4trx s GLU 56 Ca 0.16 -0.18 -0.02 0.00 0.00 0.00 0.00 54.97 54.93 4trx s GLU 56 Cb 0.01 -1.50 -0.03 0.00 2.00 0.00 0.00 34.13 34.60 4trx s GLU 56 CO 0.02 -0.38 -0.00 0.08 -0.56 0.00 0.00 175.26 174.42 4trx s VAL 57 N 1.83 4.27 -0.41 3.70 1.01 -1.06 -2.48 120.40 127.27 4trx s VAL 57 Ca 0.03 -0.26 -0.14 0.00 0.00 0.00 0.00 61.98 61.61 4trx s VAL 57 Cb -0.14 -2.80 0.03 0.00 0.00 0.00 0.00 36.38 33.47 4trx s VAL 57 CO -0.07 0.60 0.29 -0.62 0.00 0.00 0.00 175.10 175.30 4trx s ASP 58 N -0.79 6.04 0.00 3.32 2.15 -1.26 -2.28 116.67 123.85 4trx s ASP 58 Ca 0.12 -0.95 0.04 0.00 0.43 0.00 0.00 52.55 52.19 4trx s ASP 58 Cb -0.11 -2.13 0.23 0.00 -0.30 0.00 0.00 42.92 40.60 4trx s ASP 58 CO 0.02 -0.45 0.62 1.33 -0.17 0.00 0.00 175.17 176.52 4trx n VAL 59 N 5.13 0.00 -0.12 1.11 0.24 -0.99 -0.45 118.33 123.25 4trx n VAL 59 Ca -0.11 0.00 -0.24 0.00 -2.04 0.00 0.00 64.34 61.95 4trx n VAL 59 Cb 0.47 -0.47 -0.10 0.00 -1.47 0.00 0.00 33.84 32.26 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 -0.66 1.89 -0.02 -1.34 2.03 -1.26 -4.36 116.55 112.83 4trx n ASP 60 Ca 0.03 0.40 0.07 0.00 0.52 0.00 0.00 54.79 55.81 4trx n ASP 60 Cb 0.01 -0.90 -0.16 0.00 -0.72 0.00 0.00 41.12 39.35 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 -4.38 0.35 -2.81 1.67 2.03 -1.11 -4.48 116.55 107.82 4trx n ASP 61 Ca -0.39 0.00 -0.36 0.00 0.52 0.00 0.00 54.79 54.56 4trx n ASP 61 Cb 0.73 1.77 0.03 0.00 -0.72 0.00 0.00 41.12 42.93 4trx n ASP 61 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 4trx n GLN 63 N -0.51 0.14 -0.02 0.00 6.02 -1.26 -2.38 117.38 119.37 4trx n GLN 63 Ca 0.49 0.48 -0.13 0.00 -0.01 0.00 0.00 57.00 57.83 4trx n GLN 63 Cb 0.36 -1.83 -0.10 0.00 1.02 0.00 0.00 30.24 29.69 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 -0.02 -0.36 1.08 2.03 -1.94 -0.18 116.42 117.03 4trx h ASP 64 Ca 0.00 -0.59 -0.06 0.00 -0.73 0.00 0.00 57.03 55.65 4trx h ASP 64 Cb 0.21 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 38.70 4trx h ASP 64 CO 0.00 0.59 0.00 0.58 -1.03 0.00 0.00 179.24 179.38 4trx h VAL 65 N -0.63 1.26 0.31 4.15 2.07 -1.84 -2.10 116.25 119.47 4trx h VAL 65 Ca -0.00 -0.98 -0.02 0.00 0.82 0.00 0.00 66.70 66.52 4trx h VAL 65 Cb 0.60 1.19 0.00 0.00 -1.52 0.00 0.00 31.29 31.56 4trx h VAL 65 CO 0.00 0.33 -0.15 0.00 0.02 0.00 0.00 177.57 177.77 4trx h ALA 66 N 0.87 -0.42 -0.59 1.67 0.00 -1.54 -1.18 119.26 118.06 4trx h ALA 66 Ca 0.10 -0.10 0.17 0.00 0.00 0.00 0.00 54.91 55.08 4trx h ALA 66 Cb 0.46 0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 4trx h ALA 66 CO 0.02 -0.72 0.52 0.66 0.00 0.00 0.00 179.25 179.73 4trx h SER 67 N -0.44 0.00 -0.26 0.00 4.64 -0.96 0.20 113.55 116.72 4trx h SER 67 Ca -0.04 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.27 4trx h SER 67 Cb 0.34 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.42 4trx h SER 67 CO 0.07 0.00 0.14 -0.08 -0.87 0.00 0.00 176.83 176.09 4trx h GLU 68 N 0.00 0.36 -0.05 4.77 4.22 -0.50 -0.13 114.58 123.25 4trx h GLU 68 Ca 0.28 -0.04 0.00 0.00 0.08 0.00 0.00 59.36 59.68 4trx h GLU 68 Cb 1.32 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.49 4trx h GLU 68 CO -0.00 0.32 0.00 0.00 -2.18 0.00 0.00 179.01 177.15 4trx n GLU 70 N -0.44 -3.66 -2.90 0.00 2.13 -0.06 -4.92 120.64 110.78 4trx n GLU 70 Ca 0.13 0.44 -0.32 0.00 0.66 0.00 0.00 57.16 58.07 4trx n GLU 70 Cb 0.13 -4.76 -0.05 0.00 0.27 0.00 0.00 31.44 27.02 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 -3.79 4.63 -0.00 6.31 1.01 -1.18 -4.97 120.40 122.40 4trx s VAL 71 Ca 0.15 1.02 0.01 0.00 0.00 0.00 0.00 61.98 63.16 4trx s VAL 71 Cb -0.08 -3.65 0.02 0.00 0.00 0.00 0.00 36.38 32.67 4trx s VAL 71 CO 0.88 -0.36 1.01 0.29 0.00 0.00 0.00 175.10 176.91 4trx n LYS 72 N -0.82 0.02 -3.62 2.72 5.02 -1.26 -4.85 118.16 115.37 4trx n LYS 72 Ca 0.04 -1.07 -0.10 0.00 -2.02 0.00 0.00 58.31 55.16 4trx n LYS 72 Cb 0.54 -0.50 -0.07 0.00 -0.02 0.00 0.00 35.03 34.98 4trx n LYS 72 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 4trx s THR 74 N -0.03 1.86 0.38 0.00 -4.23 -1.26 -4.04 115.64 108.32 4trx s THR 74 Ca 0.02 -1.89 -0.24 0.00 -1.18 0.00 0.00 61.69 58.39 4trx s THR 74 Cb -0.04 -1.84 -0.10 0.00 1.34 0.00 0.00 72.50 71.86 4trx s THR 74 CO -0.04 -0.27 0.98 -2.16 -0.54 0.00 0.00 174.62 172.59 4trx s PRO 75 N -2.70 4.35 -0.12 3.99 0.04 -1.26 -4.95 135.00 134.34 4trx s PRO 75 Ca 0.15 1.32 0.00 0.00 0.04 0.00 0.00 61.00 62.51 4trx s PRO 75 Cb -0.06 -2.53 0.02 0.00 0.04 0.00 0.00 34.50 31.97 4trx s PRO 75 CO 0.07 0.06 -0.10 0.99 0.04 0.00 0.00 177.00 178.05 4trx s THR 76 N -1.80 1.21 -0.06 1.26 2.01 0.52 -2.65 115.64 116.13 4trx s THR 76 Ca 0.56 -0.42 -0.13 0.00 0.31 0.00 0.00 61.69 62.01 4trx s THR 76 Cb -0.17 -1.19 -0.05 0.00 0.01 0.00 0.00 72.50 71.11 4trx s THR 76 CO 0.22 0.40 0.34 -0.36 -0.69 0.00 0.00 174.62 174.52 4trx s PHE 77 N 1.55 3.63 0.10 4.92 0.08 -0.92 -0.56 117.98 126.79 4trx s PHE 77 Ca 0.03 0.82 0.08 0.00 0.12 0.00 0.00 56.93 57.98 4trx s PHE 77 Cb -0.13 -2.25 -0.03 0.00 -0.57 0.00 0.00 43.02 40.03 4trx s PHE 77 CO -0.08 0.55 -0.19 -1.14 -0.10 0.00 0.00 175.22 174.26 4trx s GLN 78 N -0.63 1.08 -0.17 0.44 2.00 -0.53 -1.73 119.66 120.12 4trx s GLN 78 Ca 0.21 -1.15 -0.00 0.00 -2.00 0.00 0.00 55.36 52.41 4trx s GLN 78 Cb -0.15 -1.25 0.01 0.00 0.80 0.00 0.00 33.01 32.41 4trx s GLN 78 CO 0.09 0.28 -0.15 -0.06 -0.50 0.00 0.00 175.29 174.95 4trx s PHE 79 N -1.32 2.80 0.02 1.67 0.40 0.55 -0.36 117.98 121.74 4trx s PHE 79 Ca 0.06 -1.25 0.08 0.00 -0.60 0.00 0.00 56.93 55.21 4trx s PHE 79 Cb -0.09 -1.93 -0.02 0.00 0.51 0.00 0.00 43.02 41.48 4trx s PHE 79 CO 0.04 -0.61 -0.23 -0.06 0.70 0.00 0.00 175.22 175.06 4trx s PHE 80 N 1.09 2.05 -0.11 0.36 0.08 0.55 -1.86 117.98 120.14 4trx s PHE 80 Ca -0.00 -0.39 -0.09 0.00 0.12 0.00 0.00 56.93 56.57 4trx s PHE 80 Cb -0.14 -1.27 0.03 0.00 -0.57 0.00 0.00 43.02 41.07 4trx s PHE 80 CO -0.05 0.05 0.29 0.21 -0.10 0.00 0.00 175.22 175.62 4trx s LYS 81 N -0.92 0.32 -0.10 0.44 2.20 0.19 -1.92 119.74 119.95 4trx s LYS 81 Ca 0.09 0.45 0.00 0.00 -0.36 0.00 0.00 55.97 56.15 4trx s LYS 81 Cb -0.09 0.11 0.00 0.00 -1.51 0.00 0.00 37.83 36.34 4trx s LYS 81 CO 0.01 -0.07 0.00 1.63 -0.36 0.00 0.00 175.35 176.56 4trx n LYS 82 N 3.21 -1.95 -0.49 4.03 5.02 -1.26 0.76 118.16 127.48 4trx n LYS 82 Ca -0.15 0.35 0.00 0.00 -2.02 0.00 0.00 58.31 56.48 4trx n LYS 82 Cb 0.57 -4.14 0.00 0.00 -0.02 0.00 0.00 35.03 31.44 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 0.57 1.16 2.88 0.72 0.00 -1.26 -5.07 105.19 104.18 4trx n GLY 83 Ca -0.01 -0.32 -0.13 0.00 0.00 0.00 0.00 46.02 45.56 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 -1.35 0.07 0.08 1.61 -0.21 0.23 -5.12 119.66 114.97 4trx s GLN 84 Ca 0.00 -0.01 -0.31 0.00 0.02 0.00 0.00 55.36 55.06 4trx s GLN 84 Cb 0.00 -0.09 -0.07 0.00 1.00 0.00 0.00 33.01 33.85 4trx s GLN 84 CO 0.00 0.00 1.29 0.21 -2.12 0.00 0.00 175.29 174.67 4trx s LYS 85 N 0.07 4.38 0.00 2.91 2.20 -1.26 -0.64 119.74 127.40 4trx s LYS 85 Ca -0.01 1.91 0.00 0.00 -0.36 0.00 0.00 55.97 57.52 4trx s LYS 85 Cb -0.01 -3.31 0.00 0.00 -1.51 0.00 0.00 37.83 33.00 4trx s LYS 85 CO -0.00 -0.35 0.00 1.33 -0.36 0.00 0.00 175.35 175.97 4trx n VAL 86 N 3.95 0.00 -3.60 4.02 0.24 -0.78 -4.94 118.33 117.22 4trx n VAL 86 Ca 0.10 -0.15 -0.12 0.00 -2.04 0.00 0.00 64.34 62.13 4trx n VAL 86 Cb 0.44 0.63 -0.05 0.00 -1.47 0.00 0.00 33.84 33.39 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 -1.13 -0.36 -0.30 7.63 0.00 -1.22 -5.01 107.32 106.93 4trx s GLY 87 Ca 0.00 0.25 -0.16 0.00 0.00 0.00 0.00 44.72 44.82 4trx s GLY 87 CO 0.00 -0.03 1.04 -1.83 0.00 0.00 0.00 173.10 172.28 4trx s GLU 88 N -3.20 0.27 -0.16 2.90 -1.05 -1.26 -0.33 118.70 115.87 4trx s GLU 88 Ca -0.01 0.59 -0.12 0.00 -0.15 0.00 0.00 54.97 55.28 4trx s GLU 88 Cb 0.00 0.27 0.05 0.00 -0.44 0.00 0.00 34.13 34.01 4trx s GLU 88 CO -0.08 -0.08 0.40 -0.59 0.95 0.00 0.00 175.26 175.87 4trx s PHE 89 N 2.01 -0.50 0.32 4.83 -0.12 -0.70 -5.02 117.98 118.80 4trx s PHE 89 Ca -0.04 1.15 0.08 0.00 -0.05 0.00 0.00 56.93 58.07 4trx s PHE 89 Cb -0.05 0.19 -0.03 0.00 -0.63 0.00 0.00 43.02 42.50 4trx s PHE 89 CO -0.16 -0.26 0.23 -1.54 -0.05 0.00 0.00 175.22 173.44 4trx s SER 90 N 0.67 5.13 0.00 1.98 1.04 -1.26 -2.17 113.70 119.08 4trx s SER 90 Ca -0.04 -0.55 0.00 0.00 0.48 0.00 0.00 55.95 55.85 4trx s SER 90 Cb -0.05 -0.95 0.00 0.00 0.10 0.00 0.00 66.02 65.12 4trx s SER 90 CO -0.04 -0.29 0.00 0.61 0.98 0.00 0.00 173.24 174.50 4trx n GLY 91 N -1.27 4.26 3.56 7.32 0.00 -1.09 -4.95 105.19 113.02 4trx n GLY 91 Ca -0.03 -1.07 -0.29 0.00 0.00 0.00 0.00 46.02 44.62 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 -0.51 1.68 -0.08 4.61 0.00 -1.26 -4.89 121.76 121.32 4trx s ALA 92 Ca 0.00 -1.03 -0.14 0.00 0.00 0.00 0.00 51.96 50.79 4trx s ALA 92 Cb 0.00 -4.47 0.03 0.00 0.00 0.00 0.00 23.12 18.68 4trx s ALA 92 CO 0.00 -4.66 0.34 1.21 0.00 0.00 0.00 175.76 172.65 4trx s ASN 93 N 8.78 -0.29 -0.00 0.00 3.04 -1.26 -5.08 114.94 120.12 4trx s ASN 93 Ca 0.74 0.43 -0.05 0.00 0.04 0.00 0.00 52.86 54.02 4trx s ASN 93 Cb -0.10 0.53 -0.02 0.00 -1.54 0.00 0.00 41.25 40.13 4trx s ASN 93 CO 0.09 -0.28 -0.09 0.29 -3.04 0.00 0.00 177.10 174.07 4trx n LYS 94 N 2.13 0.14 0.26 0.43 4.01 -1.26 -4.46 118.16 119.41 4trx n LYS 94 Ca -0.17 0.06 0.05 0.00 -0.51 0.00 0.00 58.31 57.74 4trx n LYS 94 Cb 0.57 -0.65 0.29 0.00 -0.51 0.00 0.00 35.03 34.73 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 -0.26 0.00 0.13 1.97 4.81 -2.01 0.24 114.58 119.45 4trx h GLU 95 Ca 0.00 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.22 4trx h GLU 95 Cb 0.26 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.65 4trx h GLU 95 CO 0.00 0.00 -0.06 -0.22 -0.73 0.00 0.00 179.01 178.00 4trx h LYS 96 N 0.00 -0.17 -0.95 1.92 1.63 -2.00 -3.22 116.57 113.79 4trx h LYS 96 Ca 0.00 0.01 0.19 0.00 -0.85 0.00 0.00 60.65 60.00 4trx h LYS 96 Cb 1.24 0.04 -0.08 0.00 -0.60 0.00 0.00 32.23 32.83 4trx h LYS 96 CO 0.00 0.28 0.61 -0.07 -3.45 0.00 0.00 179.45 176.81 4trx h LEU 97 N -0.91 0.60 0.07 5.20 3.38 -0.75 0.10 115.31 123.00 4trx h LEU 97 Ca -0.02 0.06 -0.00 0.00 0.09 0.00 0.00 57.88 58.01 4trx h LEU 97 Cb 0.52 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.21 4trx h LEU 97 CO 0.03 0.24 -0.09 -0.08 0.09 0.00 0.00 178.44 178.63 4trx h GLU 98 N 0.60 -0.16 -0.24 1.13 4.57 -1.56 0.34 114.58 119.26 4trx h GLU 98 Ca 0.51 0.01 0.05 0.00 -1.18 0.00 0.00 59.36 58.75 4trx h GLU 98 Cb 0.99 0.04 -0.05 0.00 -0.16 0.00 0.00 28.75 29.57 4trx h GLU 98 CO -0.26 -0.10 -0.09 0.00 -1.18 0.00 0.00 179.01 177.37 4trx h ALA 99 N -1.53 0.11 -0.76 2.92 0.00 -1.48 -1.46 119.26 117.07 4trx h ALA 99 Ca -0.01 0.09 0.17 0.00 0.00 0.00 0.00 54.91 55.17 4trx h ALA 99 Cb 0.15 0.24 -0.12 0.00 0.00 0.00 0.00 17.79 18.06 4trx h ALA 99 CO -0.02 -0.50 0.15 1.15 0.00 0.00 0.00 179.25 180.02 4trx h THR 100 N -0.05 0.45 -0.73 0.00 2.02 -0.81 0.83 112.91 114.62 4trx h THR 100 Ca 0.12 -0.08 0.05 0.00 0.77 0.00 0.00 66.41 67.27 4trx h THR 100 Cb 0.24 0.20 -0.04 0.00 -1.74 0.00 0.00 68.15 66.81 4trx h THR 100 CO -0.28 0.04 0.48 0.40 0.37 0.00 0.00 175.52 176.54 4trx h ILE 101 N 0.22 1.08 0.00 3.11 2.04 0.72 0.60 117.51 125.28 4trx h ILE 101 Ca 0.44 -0.29 0.00 0.00 1.00 0.00 0.00 64.86 66.01 4trx h ILE 101 Cb 0.77 0.16 0.00 0.00 -0.74 0.00 0.00 36.82 37.01 4trx h ILE 101 CO -0.56 0.15 0.00 -1.13 0.00 0.00 0.00 178.15 176.61 4trx h ASN 102 N 0.84 0.00 0.03 1.72 -0.73 0.12 0.92 115.58 118.49 4trx h ASN 102 Ca 0.30 0.00 -0.00 0.00 1.87 0.00 0.00 56.30 58.47 4trx h ASN 102 Cb 0.13 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.72 4trx h ASN 102 CO -0.09 0.00 -0.02 -0.08 -0.37 0.00 0.00 177.43 176.87 4trx h GLU 103 N 0.00 -0.04 -0.48 6.67 4.57 0.85 -3.32 114.58 122.82 4trx h GLU 103 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 4trx h GLU 103 Cb 0.11 0.01 0.00 0.00 -0.16 0.00 0.00 28.75 28.70 4trx h GLU 103 CO 0.00 0.55 0.00 1.28 -1.18 0.00 0.00 179.01 179.66 4trx n LEU 104 N -4.81 3.31 0.00 1.64 4.77 -0.90 -5.14 117.00 115.87 4trx n LEU 104 Ca -0.09 -1.90 0.00 0.00 -0.03 0.00 0.00 56.01 53.99 4trx n LEU 104 Cb 0.30 -0.32 0.00 0.00 -2.33 0.00 0.00 43.42 41.08 4trx n LEU 104 CO 0.32 0.81 0.11 0.55 -1.33 0.00 0.00 177.39 177.85