#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 2.38 -0.01 2.03 1.01 -1.25 -3.81 120.40 120.75 4trx s VAL 2 Ca 0.00 0.29 -0.02 0.00 0.00 0.00 0.00 61.98 62.25 4trx s VAL 2 Cb 0.00 -3.19 -0.00 0.00 0.00 0.00 0.00 36.38 33.19 4trx s VAL 2 CO 0.00 0.03 0.05 -0.75 0.00 0.00 0.00 175.10 174.43 4trx s LYS 3 N 0.53 0.16 -0.19 2.72 2.20 -0.64 -5.01 119.74 119.50 4trx s LYS 3 Ca 0.68 -0.11 -0.09 0.00 -0.36 0.00 0.00 55.97 56.08 4trx s LYS 3 Cb -0.46 0.06 -0.05 0.00 -1.51 0.00 0.00 37.83 35.88 4trx s LYS 3 CO 0.37 -0.03 0.12 -1.14 -0.36 0.00 0.00 175.35 174.31 4trx s GLN 4 N -0.42 4.11 0.89 4.03 0.74 -1.26 -0.55 119.66 127.20 4trx s GLN 4 Ca -0.05 -0.24 -0.13 0.00 0.05 0.00 0.00 55.36 55.00 4trx s GLN 4 Cb -0.03 -3.37 0.20 0.00 1.10 0.00 0.00 33.01 30.91 4trx s GLN 4 CO 0.00 0.32 1.21 -0.89 -0.55 0.00 0.00 175.29 175.38 4trx n ILE 5 N 3.44 0.00 0.00 -2.34 2.08 -0.96 -4.94 119.36 116.63 4trx n ILE 5 Ca -0.16 -1.06 0.00 0.00 0.56 0.00 0.00 62.75 62.09 4trx n ILE 5 Cb 0.52 -1.40 0.00 0.00 -0.75 0.00 0.00 39.64 38.01 4trx n ILE 5 CO 0.00 0.00 0.00 -0.62 0.56 0.00 0.00 176.55 176.49 4trx n GLU 6 N -3.51 0.00 -3.92 0.38 1.02 -1.26 -4.79 120.64 108.57 4trx n GLU 6 Ca 0.16 0.00 -0.16 0.00 -0.02 0.00 0.00 57.16 57.14 4trx n GLU 6 Cb 0.56 -0.39 -0.05 0.00 -0.02 0.00 0.00 31.44 31.53 4trx n GLU 6 CO 0.00 0.00 0.00 -1.13 1.18 0.00 0.00 177.13 177.18 4trx n SER 7 N -1.98 -0.90 0.03 1.62 3.41 -1.26 -4.41 113.62 110.13 4trx n SER 7 Ca 0.00 -2.88 -0.13 0.00 -0.26 0.00 0.00 58.87 55.60 4trx n SER 7 Cb 0.07 1.86 -0.02 0.00 -0.26 0.00 0.00 64.21 65.86 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 0.55 -0.91 4.33 3.64 -1.93 -2.28 116.57 119.97 4trx h LYS 8 Ca -0.23 -0.47 0.19 0.00 -1.27 0.00 0.00 60.65 58.87 4trx h LYS 8 Cb 1.09 0.11 -0.07 0.00 -0.41 0.00 0.00 32.23 32.94 4trx h LYS 8 CO 0.32 1.10 0.60 1.15 -2.27 0.00 0.00 179.45 180.35 4trx h THR 9 N 0.37 0.70 0.05 1.00 2.02 -2.01 -1.34 112.91 113.69 4trx h THR 9 Ca -0.05 -0.16 -0.07 0.00 0.77 0.00 0.00 66.41 66.90 4trx h THR 9 Cb 1.39 0.18 0.01 0.00 -1.74 0.00 0.00 68.15 67.99 4trx h THR 9 CO 0.15 0.09 -0.30 0.00 0.37 0.00 0.00 175.52 175.83 4trx h ALA 10 N 1.61 -0.02 -1.52 6.16 0.00 -1.95 -3.25 119.26 120.29 4trx h ALA 10 Ca 0.48 -0.58 0.44 0.00 0.00 0.00 0.00 54.91 55.25 4trx h ALA 10 Cb 1.09 0.05 -0.06 0.00 0.00 0.00 0.00 17.79 18.86 4trx h ALA 10 CO -0.20 0.14 1.18 0.35 0.00 0.00 0.00 179.25 180.72 4trx h PHE 11 N -0.79 0.00 0.05 0.00 3.57 -0.66 0.34 116.94 119.45 4trx h PHE 11 Ca -0.05 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.44 4trx h PHE 11 Cb 1.22 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.96 4trx h PHE 11 CO 0.25 0.00 -0.02 1.96 -2.23 0.00 0.00 178.31 178.26 4trx h GLN 12 N 0.00 -0.07 -0.16 1.11 4.20 -1.46 -3.15 115.11 115.58 4trx h GLN 12 Ca 0.72 0.00 -0.03 0.00 0.06 0.00 0.00 58.65 59.41 4trx h GLN 12 Cb 3.08 0.02 -0.01 0.00 0.30 0.00 0.00 27.48 30.86 4trx h GLN 12 CO -0.01 0.53 -0.03 0.93 -0.67 0.00 0.00 178.83 179.58 4trx h GLU 13 N -0.91 0.24 -0.61 1.46 5.08 -0.54 -2.15 114.58 117.15 4trx h GLU 13 Ca -0.01 -0.04 -0.05 0.00 -1.00 0.00 0.00 59.36 58.26 4trx h GLU 13 Cb 0.62 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.80 4trx h GLU 13 CO 0.01 0.29 0.17 0.00 -1.00 0.00 0.00 179.01 178.48 4trx h ALA 14 N 1.75 1.16 0.00 3.43 0.00 -0.68 -0.44 119.26 124.47 4trx h ALA 14 Ca 0.05 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.76 4trx h ALA 14 Cb 0.21 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.76 4trx h ALA 14 CO 0.01 0.58 0.00 1.28 0.00 0.00 0.00 179.25 181.12 4trx n LEU 15 N -4.27 0.13 0.02 0.00 4.77 -0.83 -2.44 117.00 114.39 4trx n LEU 15 Ca 0.05 0.52 0.11 0.00 -0.03 0.00 0.00 56.01 56.66 4trx n LEU 15 Cb 0.22 -0.49 -0.02 0.00 -2.33 0.00 0.00 43.42 40.80 4trx n LEU 15 CO 0.40 -0.15 -0.11 -0.67 -1.33 0.00 0.00 177.39 175.53 4trx n ASP 16 N -1.64 0.58 0.00 -1.43 2.03 -0.28 -4.00 116.55 111.81 4trx n ASP 16 Ca 0.05 -0.23 0.11 0.00 0.52 0.00 0.00 54.79 55.24 4trx n ASP 16 Cb 0.28 0.96 -0.04 0.00 -0.72 0.00 0.00 41.12 41.61 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 -1.88 4.08 0.32 -1.67 0.00 -0.59 -4.02 120.51 116.75 4trx n ALA 17 Ca 0.01 -0.51 0.05 0.00 0.00 0.00 0.00 53.44 52.99 4trx n ALA 17 Cb 0.45 -0.87 0.20 0.00 0.00 0.00 0.00 19.45 19.23 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 -1.65 2.88 -0.92 0.00 0.00 -1.08 -4.98 120.51 114.76 4trx n ALA 18 Ca 0.03 -0.88 0.00 0.00 0.00 0.00 0.00 53.44 52.59 4trx n ALA 18 Cb 0.38 -1.02 0.00 0.00 0.00 0.00 0.00 19.45 18.81 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 0.71 1.34 0.11 0.00 0.00 -1.26 -2.93 105.19 103.16 4trx n GLY 19 Ca 0.14 0.43 0.00 0.00 0.00 0.00 0.00 46.02 46.59 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 11.34 0.00 -2.87 1.61 5.68 -1.26 -4.69 116.55 126.35 4trx n ASP 20 Ca 0.00 -1.11 0.00 0.00 -0.50 0.00 0.00 54.79 53.18 4trx n ASP 20 Cb 0.00 -0.02 0.00 0.00 -1.14 0.00 0.00 41.12 39.96 4trx n ASP 20 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 4trx n LYS 21 N 0.00 -0.62 -2.23 0.11 5.02 -1.15 -3.96 118.16 115.33 4trx n LYS 21 Ca 0.00 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.87 4trx n LYS 21 Cb 0.52 0.00 -0.03 0.00 -0.02 0.00 0.00 35.03 35.50 4trx n LYS 21 CO 0.00 0.00 0.00 -1.17 -0.52 0.00 0.00 177.40 175.71 4trx s LEU 22 N 0.00 4.35 -0.31 -0.35 0.20 -1.26 -4.55 118.68 116.75 4trx s LEU 22 Ca 0.00 2.19 0.01 0.00 0.69 0.00 0.00 54.13 57.03 4trx s LEU 22 Cb 0.00 -3.57 0.09 0.00 -0.43 0.00 0.00 46.19 42.28 4trx s LEU 22 CO 0.00 -0.65 0.06 -0.69 -0.29 0.00 0.00 176.35 174.78 4trx s VAL 23 N 1.61 1.53 0.12 1.68 1.01 -0.87 -2.25 120.40 123.23 4trx s VAL 23 Ca 0.63 -1.76 0.02 0.00 0.00 0.00 0.00 61.98 60.88 4trx s VAL 23 Cb -0.34 -2.10 -0.04 0.00 0.00 0.00 0.00 36.38 33.91 4trx s VAL 23 CO 0.29 -0.57 0.20 -0.69 0.00 0.00 0.00 175.10 174.32 4trx s VAL 24 N 1.30 5.02 -0.01 2.92 1.01 -1.05 -0.09 120.40 129.50 4trx s VAL 24 Ca 0.08 -0.71 0.04 0.00 0.00 0.00 0.00 61.98 61.39 4trx s VAL 24 Cb -0.18 -3.52 -0.01 0.00 0.00 0.00 0.00 36.38 32.67 4trx s VAL 24 CO -0.16 0.00 -0.13 -0.69 0.00 0.00 0.00 175.10 174.13 4trx s VAL 25 N -1.62 1.00 -0.78 2.92 1.01 0.03 -1.20 120.40 121.75 4trx s VAL 25 Ca 0.33 -0.54 -0.08 0.00 0.00 0.00 0.00 61.98 61.69 4trx s VAL 25 Cb -0.12 -0.84 0.20 0.00 0.00 0.00 0.00 36.38 35.63 4trx s VAL 25 CO 0.26 0.28 0.67 -0.62 0.00 0.00 0.00 175.10 175.70 4trx s ASP 26 N -0.27 6.15 -0.96 3.32 2.15 -1.05 -1.39 116.67 124.62 4trx s ASP 26 Ca 0.04 -2.93 -0.24 0.00 0.43 0.00 0.00 52.55 49.85 4trx s ASP 26 Cb -0.05 -2.05 0.00 0.00 -0.30 0.00 0.00 42.92 40.53 4trx s ASP 26 CO -0.00 -0.43 1.68 -0.36 -0.17 0.00 0.00 175.17 175.89 4trx s PHE 27 N -0.19 2.19 0.18 -5.34 0.08 -0.04 -2.42 117.98 112.43 4trx s PHE 27 Ca 0.20 -0.14 0.04 0.00 0.12 0.00 0.00 56.93 57.14 4trx s PHE 27 Cb -0.14 -4.39 -0.01 0.00 -0.57 0.00 0.00 43.02 37.91 4trx s PHE 27 CO -0.07 -1.85 0.13 0.45 -0.10 0.00 0.00 175.22 173.77 4trx n SER 28 N 11.29 -0.02 -4.56 1.36 2.88 -0.91 -1.18 113.62 122.48 4trx n SER 28 Ca 0.36 -2.12 -0.34 0.00 -1.33 0.00 0.00 58.87 55.45 4trx n SER 28 Cb 0.49 0.78 -0.12 0.00 -0.75 0.00 0.00 64.21 64.61 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 -2.66 2.95 -0.12 -1.46 0.00 -1.26 -2.35 121.76 116.86 4trx s ALA 29 Ca 0.18 -0.89 -0.13 0.00 0.00 0.00 0.00 51.96 51.12 4trx s ALA 29 Cb 0.01 -1.24 -0.26 0.00 0.00 0.00 0.00 23.12 21.63 4trx s ALA 29 CO 0.13 0.53 0.45 0.00 0.00 0.00 0.00 175.76 176.86 4trx h THR 30 N 4.37 0.85 0.11 0.00 1.03 -1.94 -3.32 112.91 114.01 4trx h THR 30 Ca -0.46 -2.35 0.01 0.00 -0.01 0.00 0.00 66.41 63.59 4trx h THR 30 Cb 1.17 2.57 -0.02 0.00 -1.07 0.00 0.00 68.15 70.80 4trx h THR 30 CO 0.53 0.73 -0.14 4.11 -0.01 0.00 0.00 175.52 180.74 4trx h TRP 31 N -0.23 -0.37 -2.37 0.00 5.08 -2.01 -3.43 115.95 112.62 4trx h TRP 31 Ca -0.36 0.00 -0.61 0.00 1.08 0.00 0.00 58.89 59.00 4trx h TRP 31 Cb 1.83 0.15 0.09 0.00 -3.00 0.00 0.00 29.16 28.22 4trx h TRP 31 CO 0.10 -0.22 0.39 0.00 -1.28 0.00 0.00 178.44 177.43 4trx h GLY 33 N 3.45 -0.45 0.12 0.00 0.00 -1.90 -2.99 103.07 101.30 4trx h GLY 33 Ca -0.43 0.17 0.24 0.00 0.00 0.00 0.00 47.33 47.30 4trx h GLY 33 CO 0.70 -0.16 0.64 -2.55 0.00 0.00 0.00 176.54 175.18 4trx h PRO 34 N -0.69 0.29 -0.36 4.80 0.11 -1.96 0.23 132.00 134.42 4trx h PRO 34 Ca -0.04 -0.02 -0.08 0.00 0.11 0.00 0.00 66.00 65.97 4trx h PRO 34 Cb 0.33 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 31.36 4trx h PRO 34 CO 0.07 0.19 -0.07 0.00 -0.21 0.00 0.00 178.00 177.98 4trx n LYS 36 N -4.41 1.07 0.07 0.00 4.81 -0.03 -3.25 118.16 116.43 4trx n LYS 36 Ca -0.02 -0.11 -0.06 0.00 -0.87 0.00 0.00 58.31 57.25 4trx n LYS 36 Cb 0.33 -1.30 -0.10 0.00 0.02 0.00 0.00 35.03 33.98 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 0.22 0.00 -0.21 1.64 4.05 -0.63 -3.20 114.93 116.81 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 0.05 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 30.85 4trx h MET 37 CO 0.00 0.92 0.00 -0.89 0.23 0.00 0.00 176.91 177.17 4trx n ILE 38 N -3.32 0.25 -0.07 1.77 2.08 -1.20 -4.32 119.36 114.55 4trx n ILE 38 Ca -0.00 -0.55 -0.14 0.00 0.56 0.00 0.00 62.75 62.62 4trx n ILE 38 Cb 0.92 0.98 -0.06 0.00 -0.75 0.00 0.00 39.64 40.73 4trx n ILE 38 CO 0.00 0.00 0.00 0.11 0.56 0.00 0.00 176.55 177.22 4trx h LYS 39 N 3.94 0.53 0.00 0.38 1.57 -1.66 -2.90 116.57 118.43 4trx h LYS 39 Ca 0.00 -0.30 0.00 0.00 -1.87 0.00 0.00 60.65 58.48 4trx h LYS 39 Cb 0.85 0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.19 4trx h LYS 39 CO 0.00 0.89 0.06 -2.30 -0.57 0.00 0.00 179.45 177.54 4trx n PRO 40 N -4.38 0.00 -0.13 3.15 -0.02 -1.26 0.14 135.00 132.50 4trx n PRO 40 Ca -0.05 0.16 -0.24 0.00 -2.02 0.00 0.00 63.50 61.34 4trx n PRO 40 Cb 0.45 -1.56 -0.11 0.00 -0.02 0.00 0.00 33.50 32.26 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 -1.08 0.04 0.14 6.00 3.01 -1.10 -3.62 117.46 120.86 4trx n PHE 41 Ca 0.00 0.01 0.09 0.00 1.01 0.00 0.00 57.45 58.56 4trx n PHE 41 Cb 0.06 -1.01 0.05 0.00 -0.01 0.00 0.00 39.48 38.57 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 -0.49 0.00 0.00 1.38 3.57 -0.86 -3.27 116.94 117.27 4trx h PHE 42 Ca -0.63 0.00 0.00 0.00 3.53 0.00 0.00 57.97 60.87 4trx h PHE 42 Cb 1.76 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.50 4trx h PHE 42 CO -0.02 0.15 -0.58 1.25 -2.23 0.00 0.00 178.31 176.88 4trx h HIS 43 N 0.00 0.00 0.00 0.41 2.76 0.11 -3.26 115.15 115.17 4trx h HIS 43 Ca -0.02 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.15 4trx h HIS 43 Cb 1.13 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.09 4trx h HIS 43 CO 0.00 0.00 -0.00 0.43 -1.30 0.00 0.00 177.93 177.06 4trx n SER 44 N -2.80 0.74 0.00 3.26 7.64 -1.23 -3.00 113.62 118.23 4trx n SER 44 Ca 0.02 0.57 0.08 0.00 1.01 0.00 0.00 58.87 60.55 4trx n SER 44 Cb 0.53 -0.77 0.39 0.00 -1.01 0.00 0.00 64.21 63.36 4trx n SER 44 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 4trx n LEU 45 N -2.20 0.00 -0.24 -3.43 4.77 -1.23 -3.10 117.00 111.58 4trx n LEU 45 Ca 0.06 0.41 0.16 0.00 -0.03 0.00 0.00 56.01 56.61 4trx n LEU 45 Cb 0.42 -0.41 0.46 0.00 -2.33 0.00 0.00 43.42 41.56 4trx n LEU 45 CO 0.30 -0.18 1.22 -1.28 -1.33 0.00 0.00 177.39 176.12 4trx h SER 46 N 0.00 0.50 0.00 -1.43 0.87 -1.76 -1.81 113.55 109.92 4trx h SER 46 Ca 0.00 0.04 -0.35 0.00 -1.23 0.00 0.00 61.79 60.25 4trx h SER 46 Cb 0.23 -0.05 -0.06 0.00 -0.44 0.00 0.00 62.40 62.08 4trx h SER 46 CO 0.00 0.22 -2.31 -0.62 -0.53 0.00 0.00 176.83 173.60 4trx n GLU 47 N -4.54 0.57 0.17 2.24 -0.58 -1.18 -4.18 120.64 113.15 4trx n GLU 47 Ca 0.18 0.14 -0.15 0.00 -0.42 0.00 0.00 57.16 56.90 4trx n GLU 47 Cb 0.59 -1.45 -0.09 0.00 -0.57 0.00 0.00 31.44 29.92 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 -0.04 -0.74 -4.44 3.49 3.64 -1.56 -3.33 116.57 113.59 4trx h LYS 48 Ca -0.52 0.05 -0.73 0.00 -1.27 0.00 0.00 60.65 58.19 4trx h LYS 48 Cb 1.78 0.17 -0.22 0.00 -0.41 0.00 0.00 32.23 33.56 4trx h LYS 48 CO -0.09 -0.49 -0.04 0.71 -2.27 0.00 0.00 179.45 177.26 4trx s TYR 49 N -5.47 3.11 -1.31 1.91 2.02 -0.69 -4.85 117.35 112.07 4trx s TYR 49 Ca -0.15 -1.08 0.24 0.00 -0.37 0.00 0.00 57.07 55.71 4trx s TYR 49 Cb 0.05 -3.88 0.34 0.00 -0.40 0.00 0.00 41.96 38.07 4trx s TYR 49 CO 0.53 -1.15 1.30 -1.13 -1.57 0.00 0.00 175.55 173.53 4trx n SER 50 N 5.84 0.93 -1.47 2.29 3.41 -1.25 -3.86 113.62 119.51 4trx n SER 50 Ca -0.11 -0.73 0.07 0.00 -0.26 0.00 0.00 58.87 57.84 4trx n SER 50 Cb 0.42 0.42 0.31 0.00 -0.26 0.00 0.00 64.21 65.09 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 -1.11 4.33 -3.96 4.04 5.15 -1.26 -4.85 115.26 117.59 4trx n ASN 51 Ca 0.07 -2.53 -0.09 0.00 -0.60 0.00 0.00 54.58 51.43 4trx n ASN 51 Cb 0.35 -0.58 -0.11 0.00 -0.53 0.00 0.00 39.78 38.92 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 -2.06 0.10 -0.18 3.44 1.01 -1.25 -4.66 120.40 116.80 4trx s VAL 52 Ca 0.42 -0.87 -0.08 0.00 0.00 0.00 0.00 61.98 61.46 4trx s VAL 52 Cb 0.30 -0.29 -0.04 0.00 0.00 0.00 0.00 36.38 36.35 4trx s VAL 52 CO 0.17 -0.48 0.07 -0.63 0.00 0.00 0.00 175.10 174.23 4trx s ILE 53 N -1.44 4.86 -0.14 2.22 1.09 -0.95 -3.50 121.20 123.34 4trx s ILE 53 Ca -0.16 -0.01 0.01 0.00 -1.10 0.00 0.00 60.65 59.39 4trx s ILE 53 Cb -0.10 -3.19 -0.01 0.00 -1.06 0.00 0.00 42.46 38.10 4trx s ILE 53 CO -0.01 0.46 -0.16 -0.36 -0.10 0.00 0.00 174.94 174.78 4trx s PHE 54 N 0.35 2.76 0.46 3.97 0.08 -1.25 -2.51 117.98 121.84 4trx s PHE 54 Ca 0.04 -0.88 0.07 0.00 0.12 0.00 0.00 56.93 56.27 4trx s PHE 54 Cb -0.12 -1.84 0.00 0.00 -0.57 0.00 0.00 43.02 40.49 4trx s PHE 54 CO -0.00 -0.36 0.40 -0.51 -0.10 0.00 0.00 175.22 174.65 4trx s LEU 55 N 0.55 3.17 -0.26 -0.37 1.02 -0.34 -1.62 118.68 120.83 4trx s LEU 55 Ca -0.10 -0.91 -0.02 0.00 0.02 0.00 0.00 54.13 53.12 4trx s LEU 55 Cb -0.16 -1.75 0.14 0.00 0.02 0.00 0.00 46.19 44.44 4trx s LEU 55 CO 0.04 -0.82 0.40 -0.70 0.02 0.00 0.00 176.35 175.29 4trx s GLU 56 N -4.20 0.38 -0.15 1.70 2.12 0.29 -2.52 118.70 116.31 4trx s GLU 56 Ca 0.45 0.52 -0.07 0.00 0.36 0.00 0.00 54.97 56.23 4trx s GLU 56 Cb -0.03 -0.35 -0.04 0.00 0.26 0.00 0.00 34.13 33.97 4trx s GLU 56 CO 0.27 -0.70 0.10 0.08 -0.54 0.00 0.00 175.26 174.47 4trx s VAL 57 N 2.58 5.14 -0.36 3.70 1.01 -1.02 -2.27 120.40 129.18 4trx s VAL 57 Ca 0.13 0.08 -0.14 0.00 0.00 0.00 0.00 61.98 62.05 4trx s VAL 57 Cb -0.15 -3.28 -0.01 0.00 0.00 0.00 0.00 36.38 32.94 4trx s VAL 57 CO -0.18 0.53 0.29 -0.62 0.00 0.00 0.00 175.10 175.11 4trx s ASP 58 N -0.26 6.10 0.00 3.32 2.15 -1.26 -2.13 116.67 124.60 4trx s ASP 58 Ca 0.10 -0.51 0.00 0.00 0.43 0.00 0.00 52.55 52.57 4trx s ASP 58 Cb -0.12 -2.16 0.00 0.00 -0.30 0.00 0.00 42.92 40.34 4trx s ASP 58 CO 0.01 -0.32 0.39 1.33 -0.17 0.00 0.00 175.17 176.41 4trx n VAL 59 N 5.16 0.13 -0.09 1.11 0.24 -0.99 -1.74 118.33 122.16 4trx n VAL 59 Ca -0.11 0.00 -0.13 0.00 -2.04 0.00 0.00 64.34 62.06 4trx n VAL 59 Cb 0.49 -0.42 -0.04 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 0.28 1.85 -0.00 -1.34 2.03 -1.26 -4.48 116.55 113.63 4trx n ASP 60 Ca 0.00 0.31 0.07 0.00 0.52 0.00 0.00 54.79 55.69 4trx n ASP 60 Cb 0.19 -0.72 -0.09 0.00 -0.72 0.00 0.00 41.12 39.79 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 -4.32 0.91 -1.53 1.67 2.03 -1.22 -4.40 116.55 109.69 4trx n ASP 61 Ca -0.22 -0.63 -0.08 0.00 0.52 0.00 0.00 54.79 54.38 4trx n ASP 61 Cb 0.57 1.18 0.22 0.00 -0.72 0.00 0.00 41.12 42.36 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 -0.93 0.03 -0.02 0.00 -0.00 -1.26 -0.11 117.38 115.10 4trx n GLN 63 Ca 0.40 0.42 -0.12 0.00 -0.00 0.00 0.00 57.00 57.70 4trx n GLN 63 Cb 1.24 -1.81 0.01 0.00 -0.00 0.00 0.00 30.24 29.68 4trx n GLN 63 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.06 177.44 4trx h ASP 64 N 0.00 0.74 0.81 2.61 3.04 -1.93 -1.60 116.42 120.10 4trx h ASP 64 Ca 0.00 -0.42 -0.24 0.00 -3.24 0.00 0.00 57.03 53.13 4trx h ASP 64 Cb 0.40 -0.21 -0.02 0.00 -1.04 0.00 0.00 39.33 38.46 4trx h ASP 64 CO 0.00 1.17 -1.16 0.58 -2.04 0.00 0.00 179.24 177.80 4trx h VAL 65 N 0.49 1.56 0.00 4.15 2.07 -0.87 -3.14 116.25 120.51 4trx h VAL 65 Ca -0.00 -3.23 -0.11 0.00 0.82 0.00 0.00 66.70 64.18 4trx h VAL 65 Cb 1.18 2.86 -0.02 0.00 -1.52 0.00 0.00 31.29 33.79 4trx h VAL 65 CO 0.12 0.91 -0.52 0.00 0.02 0.00 0.00 177.57 178.11 4trx h ALA 66 N 0.82 1.13 0.00 1.67 0.00 -1.47 -2.32 119.26 119.10 4trx h ALA 66 Ca -0.08 -0.47 0.00 0.00 0.00 0.00 0.00 54.91 54.36 4trx h ALA 66 Cb 1.87 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.58 4trx h ALA 66 CO 0.16 0.64 0.00 0.43 0.00 0.00 0.00 179.25 180.48 4trx n SER 67 N -3.90 0.46 0.09 0.00 7.64 -0.61 -2.59 113.62 114.71 4trx n SER 67 Ca -0.01 0.55 -0.14 0.00 1.01 0.00 0.00 58.87 60.28 4trx n SER 67 Cb 0.53 -0.67 -0.14 0.00 -1.01 0.00 0.00 64.21 62.92 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 0.21 -0.01 1.43 4.57 -1.37 -3.16 114.58 116.26 4trx h GLU 68 Ca 0.00 -0.36 0.00 0.00 -1.18 0.00 0.00 59.36 57.82 4trx h GLU 68 Cb 0.59 0.13 0.00 0.00 -0.16 0.00 0.00 28.75 29.32 4trx h GLU 68 CO 0.00 1.14 -0.16 0.00 -1.18 0.00 0.00 179.01 178.82 4trx n GLU 70 N -0.72 -7.16 -3.70 0.00 1.02 -1.09 -4.99 120.64 104.00 4trx n GLU 70 Ca 0.14 0.81 -0.30 0.00 -0.02 0.00 0.00 57.16 57.79 4trx n GLU 70 Cb 0.31 -5.78 -0.04 0.00 -0.02 0.00 0.00 31.44 25.91 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 -3.33 5.20 0.00 2.62 1.01 -1.07 -4.99 120.40 119.84 4trx s VAL 71 Ca 0.31 -0.12 0.02 0.00 0.00 0.00 0.00 61.98 62.20 4trx s VAL 71 Cb -0.14 -3.66 0.03 0.00 0.00 0.00 0.00 36.38 32.62 4trx s VAL 71 CO 0.71 -0.02 0.93 1.17 0.00 0.00 0.00 175.10 177.89 4trx n LYS 72 N -0.12 0.00 -3.66 2.72 4.81 -1.26 -4.83 118.16 115.82 4trx n LYS 72 Ca -0.03 -0.91 -0.11 0.00 -0.87 0.00 0.00 58.31 56.39 4trx n LYS 72 Cb 0.52 -0.37 -0.08 0.00 0.02 0.00 0.00 35.03 35.12 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 1.00 2.27 0.40 0.00 -4.23 -1.26 -4.03 115.64 109.79 4trx s THR 74 Ca -0.05 -2.04 -0.23 0.00 -1.18 0.00 0.00 61.69 58.19 4trx s THR 74 Cb -0.05 -2.09 -0.10 0.00 1.34 0.00 0.00 72.50 71.60 4trx s THR 74 CO -0.09 -0.17 0.97 -2.16 -0.54 0.00 0.00 174.62 172.62 4trx s PRO 75 N -2.75 4.28 -0.12 3.99 0.04 -1.26 -4.95 135.00 134.24 4trx s PRO 75 Ca 0.20 1.23 -0.00 0.00 0.04 0.00 0.00 61.00 62.48 4trx s PRO 75 Cb -0.07 -2.38 0.02 0.00 0.04 0.00 0.00 34.50 32.12 4trx s PRO 75 CO 0.10 0.01 -0.09 0.99 0.04 0.00 0.00 177.00 178.04 4trx s THR 76 N -1.96 1.17 -0.08 1.26 2.01 -0.32 -2.63 115.64 115.08 4trx s THR 76 Ca 0.59 -0.38 -0.16 0.00 0.31 0.00 0.00 61.69 62.05 4trx s THR 76 Cb -0.13 -1.15 -0.05 0.00 0.01 0.00 0.00 72.50 71.18 4trx s THR 76 CO 0.18 0.39 0.40 -0.36 -0.69 0.00 0.00 174.62 174.54 4trx s PHE 77 N 1.61 3.59 0.12 4.92 0.08 -0.96 -0.86 117.98 126.48 4trx s PHE 77 Ca 0.04 0.86 0.09 0.00 0.12 0.00 0.00 56.93 58.05 4trx s PHE 77 Cb -0.13 -2.39 -0.04 0.00 -0.57 0.00 0.00 43.02 39.90 4trx s PHE 77 CO -0.08 0.39 -0.22 -1.14 -0.10 0.00 0.00 175.22 174.07 4trx s GLN 78 N -0.15 1.23 -0.11 0.44 2.00 -0.49 -2.11 119.66 120.47 4trx s GLN 78 Ca 0.23 -1.25 0.03 0.00 -2.00 0.00 0.00 55.36 52.37 4trx s GLN 78 Cb -0.15 -1.54 0.01 0.00 0.80 0.00 0.00 33.01 32.12 4trx s GLN 78 CO 0.10 0.35 -0.21 -0.06 -0.50 0.00 0.00 175.29 174.98 4trx s PHE 79 N -1.24 2.40 0.00 1.67 0.40 -0.21 -0.79 117.98 120.21 4trx s PHE 79 Ca 0.10 -1.07 0.05 0.00 -0.60 0.00 0.00 56.93 55.42 4trx s PHE 79 Cb -0.09 -1.63 -0.02 0.00 0.51 0.00 0.00 43.02 41.79 4trx s PHE 79 CO 0.05 -0.47 -0.17 -0.06 0.70 0.00 0.00 175.22 175.28 4trx s PHE 80 N 0.60 1.49 -0.01 0.36 0.08 0.87 -2.47 117.98 118.89 4trx s PHE 80 Ca -0.13 -0.30 0.00 0.00 0.12 0.00 0.00 56.93 56.62 4trx s PHE 80 Cb -0.17 -0.94 0.01 0.00 -0.57 0.00 0.00 43.02 41.36 4trx s PHE 80 CO 0.04 -0.00 0.00 0.21 -0.10 0.00 0.00 175.22 175.37 4trx s LYS 81 N -0.58 0.12 -0.05 0.44 2.20 0.65 -2.06 119.74 120.47 4trx s LYS 81 Ca 0.06 0.04 0.00 0.00 -0.36 0.00 0.00 55.97 55.71 4trx s LYS 81 Cb -0.07 -0.24 0.00 0.00 -1.51 0.00 0.00 37.83 36.01 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 3.62 -1.98 0.00 4.03 5.02 -1.25 0.65 118.16 128.25 4trx n LYS 82 Ca -0.20 0.35 0.00 0.00 -2.02 0.00 0.00 58.31 56.44 4trx n LYS 82 Cb 0.55 -4.19 0.00 0.00 -0.02 0.00 0.00 35.03 31.37 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 0.63 2.17 3.90 0.72 0.00 -1.26 -5.06 105.19 106.29 4trx n GLY 83 Ca -0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 4trx n GLY 83 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 4trx s GLN 84 N -0.84 3.56 0.29 1.61 0.74 0.21 -5.04 119.66 120.19 4trx s GLN 84 Ca 0.00 -0.16 -0.29 0.00 0.05 0.00 0.00 55.36 54.96 4trx s GLN 84 Cb 0.00 -3.01 -0.09 0.00 1.10 0.00 0.00 33.01 31.00 4trx s GLN 84 CO 0.00 0.60 1.08 0.21 -0.55 0.00 0.00 175.29 176.63 4trx s LYS 85 N -2.14 4.61 0.00 1.67 2.20 -1.26 -0.25 119.74 124.58 4trx s LYS 85 Ca 0.32 1.75 0.00 0.00 -0.36 0.00 0.00 55.97 57.68 4trx s LYS 85 Cb -0.13 -3.13 0.00 0.00 -1.51 0.00 0.00 37.83 33.06 4trx s LYS 85 CO 0.21 0.21 0.00 1.33 -0.36 0.00 0.00 175.35 176.73 4trx n VAL 86 N 1.09 0.00 -3.81 4.02 0.24 -1.03 -4.90 118.33 113.95 4trx n VAL 86 Ca -0.01 -0.01 -0.11 0.00 -2.04 0.00 0.00 64.34 62.18 4trx n VAL 86 Cb 0.45 0.28 -0.08 0.00 -1.47 0.00 0.00 33.84 33.02 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 -0.15 -0.03 -0.30 7.63 0.00 -1.23 -5.03 107.32 108.22 4trx s GLY 87 Ca 0.00 -0.18 -0.15 0.00 0.00 0.00 0.00 44.72 44.39 4trx s GLY 87 CO 0.00 -0.37 0.99 1.85 0.00 0.00 0.00 173.10 175.57 4trx s GLU 88 N -2.62 0.31 -0.19 2.90 2.12 -1.26 -1.04 118.70 118.93 4trx s GLU 88 Ca -0.05 0.70 -0.13 0.00 0.36 0.00 0.00 54.97 55.86 4trx s GLU 88 Cb -0.01 0.33 0.06 0.00 0.26 0.00 0.00 34.13 34.77 4trx s GLU 88 CO -0.04 -0.09 0.47 -0.59 -0.54 0.00 0.00 175.26 174.47 4trx s PHE 89 N 2.10 -0.64 0.47 5.30 -0.12 -0.90 -5.04 117.98 119.16 4trx s PHE 89 Ca -0.05 1.40 0.08 0.00 -0.05 0.00 0.00 56.93 58.31 4trx s PHE 89 Cb -0.05 0.28 0.02 0.00 -0.63 0.00 0.00 43.02 42.64 4trx s PHE 89 CO -0.17 -0.34 0.52 -1.54 -0.05 0.00 0.00 175.22 173.65 4trx s SER 90 N 1.03 5.15 0.00 1.98 1.04 -1.26 -2.27 113.70 119.36 4trx s SER 90 Ca -0.06 -0.76 0.00 0.00 0.48 0.00 0.00 55.95 55.60 4trx s SER 90 Cb -0.06 -0.25 0.00 0.00 0.10 0.00 0.00 66.02 65.81 4trx s SER 90 CO -0.09 -0.90 0.00 0.61 0.98 0.00 0.00 173.24 173.84 4trx n GLY 91 N -1.81 3.32 0.83 7.32 0.00 -1.08 -4.79 105.19 108.98 4trx n GLY 91 Ca 0.06 -1.61 0.00 0.00 0.00 0.00 0.00 46.02 44.47 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 -0.05 2.11 -2.71 4.61 0.00 -1.26 -4.68 120.51 118.53 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 -1.00 -0.03 0.00 0.00 0.00 0.00 19.45 18.42 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 0.55 6.43 0.07 0.00 3.04 -1.26 -4.80 114.94 118.96 4trx s ASN 93 Ca 0.00 -1.37 -0.06 0.00 0.04 0.00 0.00 52.86 51.47 4trx s ASN 93 Cb 0.00 -2.50 -0.29 0.00 -1.54 0.00 0.00 41.25 36.92 4trx s ASN 93 CO 0.00 -1.43 1.13 0.07 -3.04 0.00 0.00 177.10 173.83 4trx h LYS 94 N 9.53 0.30 0.00 0.43 2.10 -1.99 -3.13 116.57 123.80 4trx h LYS 94 Ca 0.03 -0.51 0.00 0.00 -2.00 0.00 0.00 60.65 58.17 4trx h LYS 94 Cb 1.03 0.19 0.00 0.00 -0.90 0.00 0.00 32.23 32.55 4trx h LYS 94 CO 1.27 1.24 0.17 0.93 -2.00 0.00 0.00 179.45 181.07 4trx h GLU 95 N 0.08 0.00 0.14 0.07 5.08 -2.00 0.14 114.58 118.10 4trx h GLU 95 Ca -0.15 0.00 -0.33 0.00 -1.00 0.00 0.00 59.36 57.89 4trx h GLU 95 Cb 1.99 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 31.24 4trx h GLU 95 CO 0.21 0.00 -1.64 -0.22 -1.00 0.00 0.00 179.01 176.36 4trx h LYS 96 N 0.00 0.30 -0.41 2.33 3.64 -1.95 -3.38 116.57 117.11 4trx h LYS 96 Ca 0.00 -0.52 0.04 0.00 -1.27 0.00 0.00 60.65 58.90 4trx h LYS 96 Cb 0.34 0.19 -0.06 0.00 -0.41 0.00 0.00 32.23 32.29 4trx h LYS 96 CO 0.00 1.18 -0.32 -0.07 -2.27 0.00 0.00 179.45 177.97 4trx h LEU 97 N 0.08 -1.12 -0.04 5.20 3.38 -0.81 0.10 115.31 122.10 4trx h LEU 97 Ca -0.29 0.16 0.00 0.00 0.09 0.00 0.00 57.88 57.84 4trx h LEU 97 Cb 2.05 0.48 -0.00 0.00 0.09 0.00 0.00 40.66 43.28 4trx h LEU 97 CO 0.16 -0.17 -0.02 1.21 0.09 0.00 0.00 178.44 179.71 4trx n GLU 98 N -4.21 -0.02 -0.35 1.13 2.13 -1.25 0.98 120.64 119.05 4trx n GLU 98 Ca -0.00 0.79 0.09 0.00 0.66 0.00 0.00 57.16 58.70 4trx n GLU 98 Cb 0.16 -1.19 0.28 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 -0.71 1.59 -0.23 4.31 0.00 -1.67 -0.62 119.26 121.93 4trx h ALA 99 Ca 0.01 0.04 0.01 0.00 0.00 0.00 0.00 54.91 54.97 4trx h ALA 99 Cb 0.02 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 4trx h ALA 99 CO -0.04 0.11 0.11 1.15 0.00 0.00 0.00 179.25 180.59 4trx h THR 100 N 0.90 1.00 -0.85 0.00 2.02 0.32 -0.95 112.91 115.35 4trx h THR 100 Ca 0.52 -0.08 0.04 0.00 0.77 0.00 0.00 66.41 67.66 4trx h THR 100 Cb 0.65 0.73 -0.05 0.00 -1.74 0.00 0.00 68.15 67.73 4trx h THR 100 CO -0.30 0.04 0.54 0.40 0.37 0.00 0.00 175.52 176.57 4trx h ILE 101 N 0.24 1.10 0.00 3.11 5.03 0.12 0.60 117.51 127.73 4trx h ILE 101 Ca 0.09 -0.35 0.00 0.00 -0.12 0.00 0.00 64.86 64.48 4trx h ILE 101 Cb 0.02 -0.01 0.00 0.00 -3.03 0.00 0.00 36.82 33.80 4trx h ILE 101 CO -0.06 0.19 0.00 -3.20 -0.68 0.00 0.00 178.15 174.40 4trx n ASN 102 N -4.58 0.58 -0.03 1.72 2.85 -0.37 -0.11 115.26 115.32 4trx n ASN 102 Ca 0.11 0.77 -0.15 0.00 -0.11 0.00 0.00 54.58 55.20 4trx n ASN 102 Cb 0.12 -0.85 -0.10 0.00 1.24 0.00 0.00 39.78 40.19 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 0.33 -0.26 1.20 4.81 0.15 -3.32 114.58 117.48 4trx h GLU 103 Ca 0.00 -0.28 0.00 0.00 -0.13 0.00 0.00 59.36 58.95 4trx h GLU 103 Cb 0.00 0.06 0.00 0.00 0.63 0.00 0.00 28.75 29.45 4trx h GLU 103 CO 0.00 0.93 0.00 1.28 -0.73 0.00 0.00 179.01 180.49 4trx n LEU 104 N -4.41 2.87 0.00 1.64 4.77 -0.66 -5.12 117.00 116.08 4trx n LEU 104 Ca -0.09 -1.49 0.01 0.00 -0.03 0.00 0.00 56.01 54.41 4trx n LEU 104 Cb 0.52 -0.17 0.03 0.00 -2.33 0.00 0.00 43.42 41.47 4trx n LEU 104 CO 0.42 0.63 0.28 0.55 -1.33 0.00 0.00 177.39 177.94