#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 1.56 -4.04 1.12 0.31 -1.26 -4.56 118.33 111.47 4trx n VAL 2 Ca 0.00 -0.39 -0.28 0.00 -0.01 0.00 0.00 64.34 63.66 4trx n VAL 2 Cb 0.00 -1.01 -0.05 0.00 -0.91 0.00 0.00 33.84 31.86 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 -1.09 3.02 -0.12 5.55 2.20 0.13 -4.93 119.74 124.50 4trx s LYS 3 Ca 0.64 -0.73 -0.01 0.00 -0.36 0.00 0.00 55.97 55.51 4trx s LYS 3 Cb -0.74 -2.76 -0.02 0.00 -1.51 0.00 0.00 37.83 32.80 4trx s LYS 3 CO 0.57 0.53 -0.08 -1.14 -0.36 0.00 0.00 175.35 174.86 4trx s GLN 4 N -2.81 3.26 0.48 4.03 0.74 -1.26 -0.38 119.66 123.72 4trx s GLN 4 Ca 0.31 -0.59 0.08 0.00 0.05 0.00 0.00 55.36 55.21 4trx s GLN 4 Cb -0.11 -2.70 0.03 0.00 1.10 0.00 0.00 33.01 31.33 4trx s GLN 4 CO 0.24 0.37 0.58 0.42 -0.55 0.00 0.00 175.29 176.36 4trx s ILE 5 N -0.03 2.49 0.00 -2.34 -1.09 -1.22 -4.98 121.20 114.03 4trx s ILE 5 Ca -0.01 -1.13 0.00 0.00 -2.23 0.00 0.00 60.65 57.28 4trx s ILE 5 Cb -0.14 -2.62 0.00 0.00 -1.58 0.00 0.00 42.46 38.13 4trx s ILE 5 CO 0.03 0.00 0.00 1.21 -1.23 0.00 0.00 174.94 174.95 4trx n GLU 6 N -1.91 0.00 -4.17 2.79 2.13 -1.26 -4.78 120.64 113.44 4trx n GLU 6 Ca 0.08 0.00 -0.16 0.00 0.66 0.00 0.00 57.16 57.75 4trx n GLU 6 Cb 0.61 -0.02 -0.07 0.00 0.27 0.00 0.00 31.44 32.23 4trx n GLU 6 CO 0.00 0.00 0.00 -1.54 -0.41 0.00 0.00 177.13 175.18 4trx s SER 7 N -1.04 0.98 0.10 4.31 1.04 -1.26 -4.42 113.70 113.41 4trx s SER 7 Ca 0.00 -1.53 -0.17 0.00 0.48 0.00 0.00 55.95 54.74 4trx s SER 7 Cb 0.00 0.57 -0.05 0.00 0.10 0.00 0.00 66.02 66.64 4trx s SER 7 CO 0.00 -1.13 1.55 0.50 0.98 0.00 0.00 173.24 175.14 4trx h LYS 8 N 2.22 0.55 -0.97 4.02 3.64 -1.97 -1.41 116.57 122.66 4trx h LYS 8 Ca -0.28 -0.17 0.23 0.00 -1.27 0.00 0.00 60.65 59.16 4trx h LYS 8 Cb 1.24 -0.05 -0.08 0.00 -0.41 0.00 0.00 32.23 32.93 4trx h LYS 8 CO 0.40 0.68 0.64 1.15 -2.27 0.00 0.00 179.45 180.05 4trx h THR 9 N 0.35 0.61 0.10 1.00 2.02 -2.00 -0.91 112.91 114.09 4trx h THR 9 Ca 0.09 -0.14 -0.01 0.00 0.77 0.00 0.00 66.41 67.13 4trx h THR 9 Cb 0.43 0.18 0.00 0.00 -1.74 0.00 0.00 68.15 67.02 4trx h THR 9 CO 0.01 0.07 -0.05 0.00 0.37 0.00 0.00 175.52 175.93 4trx h ALA 10 N 1.60 -0.14 -1.16 6.16 0.00 -1.87 -2.80 119.26 121.06 4trx h ALA 10 Ca 0.52 -0.19 0.34 0.00 0.00 0.00 0.00 54.91 55.57 4trx h ALA 10 Cb 1.32 0.05 -0.05 0.00 0.00 0.00 0.00 17.79 19.12 4trx h ALA 10 CO -0.22 -0.16 1.00 0.35 0.00 0.00 0.00 179.25 180.22 4trx h PHE 11 N -0.97 0.00 0.19 0.00 3.57 -0.45 0.02 116.94 119.30 4trx h PHE 11 Ca -0.01 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.48 4trx h PHE 11 Cb 0.43 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.17 4trx h PHE 11 CO 0.09 0.00 -0.09 1.96 -2.23 0.00 0.00 178.31 178.04 4trx h GLN 12 N 0.00 -0.24 -0.85 1.11 1.08 -1.19 -3.20 115.11 111.82 4trx h GLN 12 Ca 0.55 0.02 0.20 0.00 -1.45 0.00 0.00 58.65 57.97 4trx h GLN 12 Cb 2.55 0.06 -0.12 0.00 -0.05 0.00 0.00 27.48 29.92 4trx h GLN 12 CO -0.01 -0.16 0.33 0.93 -0.95 0.00 0.00 178.83 178.97 4trx h GLU 13 N -1.07 0.36 -0.12 1.46 5.08 -0.76 0.47 114.58 120.01 4trx h GLU 13 Ca -0.03 -0.02 0.04 0.00 -1.00 0.00 0.00 59.36 58.35 4trx h GLU 13 Cb 0.20 -0.08 -0.04 0.00 0.50 0.00 0.00 28.75 29.32 4trx h GLU 13 CO 0.04 0.24 -0.13 0.00 -1.00 0.00 0.00 179.01 178.16 4trx h ALA 14 N 1.68 -0.05 0.00 3.43 0.00 -1.39 1.08 119.26 124.01 4trx h ALA 14 Ca 0.51 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.47 4trx h ALA 14 Cb 0.93 0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.99 4trx h ALA 14 CO -0.52 -0.58 0.00 1.28 0.00 0.00 0.00 179.25 179.43 4trx n LEU 15 N -5.27 0.53 0.03 0.00 4.77 -0.27 -1.06 117.00 115.72 4trx n LEU 15 Ca -0.03 0.63 0.08 0.00 -0.03 0.00 0.00 56.01 56.65 4trx n LEU 15 Cb 0.19 -0.55 -0.10 0.00 -2.33 0.00 0.00 43.42 40.63 4trx n LEU 15 CO 0.23 -0.48 -0.46 -0.67 -1.33 0.00 0.00 177.39 174.68 4trx n ASP 16 N -2.08 0.42 -0.81 -1.43 2.03 0.36 -4.01 116.55 111.03 4trx n ASP 16 Ca 0.03 0.17 0.11 0.00 0.52 0.00 0.00 54.79 55.61 4trx n ASP 16 Cb 0.22 1.11 0.08 0.00 -0.72 0.00 0.00 41.12 41.81 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 -2.30 2.64 -0.56 -1.67 0.00 0.35 -4.26 120.51 114.70 4trx n ALA 17 Ca -0.06 -0.67 -0.09 0.00 0.00 0.00 0.00 53.44 52.63 4trx n ALA 17 Cb 0.66 -0.74 0.20 0.00 0.00 0.00 0.00 19.45 19.56 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 1.02 4.31 -0.26 0.00 0.00 -0.22 -4.99 120.51 120.38 4trx n ALA 18 Ca 0.12 -1.87 0.00 0.00 0.00 0.00 0.00 53.44 51.70 4trx n ALA 18 Cb 0.53 -1.24 0.00 0.00 0.00 0.00 0.00 19.45 18.74 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 -0.26 1.81 0.00 0.00 0.00 -1.26 -2.89 105.19 102.58 4trx n GLY 19 Ca 0.35 0.53 0.00 0.00 0.00 0.00 0.00 46.02 46.90 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 5.88 0.00 -4.52 1.61 9.92 -1.26 -4.27 116.55 123.90 4trx n ASP 20 Ca 0.00 -0.96 -0.32 0.00 -0.53 0.00 0.00 54.79 52.98 4trx n ASP 20 Cb 0.00 0.00 0.16 0.00 -0.64 0.00 0.00 41.12 40.64 4trx n ASP 20 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 4trx n LYS 21 N 0.00 -0.66 -1.64 -1.24 5.02 -1.14 -4.24 118.16 114.26 4trx n LYS 21 Ca 0.00 -0.14 -0.45 0.00 -2.02 0.00 0.00 58.31 55.70 4trx n LYS 21 Cb 0.24 -2.11 -0.02 0.00 -0.02 0.00 0.00 35.03 33.12 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 -2.98 2.59 -3.82 -0.35 7.99 -1.26 -4.57 117.00 114.60 4trx n LEU 22 Ca 0.08 1.17 -0.30 0.00 -0.01 0.00 0.00 56.01 56.95 4trx n LEU 22 Cb 0.53 -1.37 -0.15 0.00 -0.11 0.00 0.00 43.42 42.32 4trx n LEU 22 CO 0.51 -0.87 -0.35 -0.69 -1.51 0.00 0.00 177.39 174.48 4trx s VAL 23 N -0.58 1.19 -0.22 4.08 1.01 -0.72 -2.54 120.40 122.61 4trx s VAL 23 Ca 0.64 -1.43 -0.08 0.00 0.00 0.00 0.00 61.98 61.10 4trx s VAL 23 Cb -0.68 -1.79 -0.04 0.00 0.00 0.00 0.00 36.38 33.87 4trx s VAL 23 CO 0.56 -0.51 0.08 -0.69 0.00 0.00 0.00 175.10 174.54 4trx s VAL 24 N 1.48 4.67 0.25 2.92 1.01 -1.08 -0.44 120.40 129.22 4trx s VAL 24 Ca 0.06 -0.06 0.03 0.00 0.00 0.00 0.00 61.98 62.01 4trx s VAL 24 Cb -0.18 -3.15 -0.03 0.00 0.00 0.00 0.00 36.38 33.02 4trx s VAL 24 CO -0.17 0.38 0.40 -0.69 0.00 0.00 0.00 175.10 175.02 4trx s VAL 25 N 1.05 5.22 -0.53 2.92 1.01 -0.00 -2.59 120.40 127.48 4trx s VAL 25 Ca 0.05 -0.78 0.04 0.00 0.00 0.00 0.00 61.98 61.28 4trx s VAL 25 Cb -0.14 -3.84 0.15 0.00 0.00 0.00 0.00 36.38 32.55 4trx s VAL 25 CO 0.03 -0.35 0.34 -0.62 0.00 0.00 0.00 175.10 174.51 4trx s ASP 26 N -3.86 3.69 -0.73 3.32 2.15 -0.65 -2.32 116.67 118.27 4trx s ASP 26 Ca 0.36 -3.15 -0.26 0.00 0.43 0.00 0.00 52.55 49.93 4trx s ASP 26 Cb -0.09 -1.19 0.00 0.00 -0.30 0.00 0.00 42.92 41.34 4trx s ASP 26 CO 0.31 -0.19 1.61 -0.36 -0.17 0.00 0.00 175.17 176.37 4trx s PHE 27 N -0.36 2.00 0.27 -5.34 0.08 0.17 -2.50 117.98 112.29 4trx s PHE 27 Ca 0.23 0.29 -0.01 0.00 0.12 0.00 0.00 56.93 57.55 4trx s PHE 27 Cb -0.13 -4.35 0.01 0.00 -0.57 0.00 0.00 43.02 37.98 4trx s PHE 27 CO -0.09 -2.12 0.37 -1.13 -0.10 0.00 0.00 175.22 172.15 4trx n SER 28 N 11.22 -1.03 -4.77 1.36 3.41 -1.00 -0.46 113.62 122.35 4trx n SER 28 Ca 0.17 -2.47 -0.37 0.00 -0.26 0.00 0.00 58.87 55.95 4trx n SER 28 Cb 0.50 1.93 -0.07 0.00 -0.26 0.00 0.00 64.21 66.32 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 -2.52 3.66 -1.02 7.33 0.00 -1.26 -2.31 121.76 125.64 4trx s ALA 29 Ca 0.23 -0.46 0.23 0.00 0.00 0.00 0.00 51.96 51.95 4trx s ALA 29 Cb -0.01 -2.31 0.10 0.00 0.00 0.00 0.00 23.12 20.90 4trx s ALA 29 CO 0.16 0.23 1.13 -2.37 0.00 0.00 0.00 175.76 174.92 4trx n THR 30 N 3.06 0.00 -0.09 0.00 5.66 -1.26 -3.93 114.28 117.72 4trx n THR 30 Ca -0.14 -0.00 -0.22 0.00 -3.05 0.00 0.00 64.05 60.64 4trx n THR 30 Cb 0.52 0.67 -0.12 0.00 -1.55 0.00 0.00 70.33 69.86 4trx n THR 30 CO 0.00 0.00 0.00 -2.67 -3.05 0.00 0.00 175.07 169.35 4trx n TRP 31 N -1.48 0.51 -0.49 1.09 4.27 -1.26 -4.95 117.44 115.13 4trx n TRP 31 Ca 0.05 0.14 -0.29 0.00 -3.89 0.00 0.00 57.50 53.51 4trx n TRP 31 Cb 0.33 -1.06 0.23 0.00 -1.36 0.00 0.00 31.31 29.45 4trx n TRP 31 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 4trx n GLY 33 N 1.74 -0.50 0.47 0.00 0.00 -1.26 -4.03 105.19 101.62 4trx n GLY 33 Ca 0.04 -0.04 0.29 0.00 0.00 0.00 0.00 46.02 46.31 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 -0.13 0.00 0.00 1.61 0.11 -1.97 0.41 132.00 132.03 4trx h PRO 34 Ca 0.00 0.00 -0.17 0.00 0.11 0.00 0.00 66.00 65.94 4trx h PRO 34 Cb 0.13 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.21 4trx h PRO 34 CO 0.00 0.00 -0.80 0.00 -0.21 0.00 0.00 178.00 176.99 4trx n LYS 36 N -3.49 1.15 -0.14 0.00 4.81 0.12 -4.06 118.16 116.55 4trx n LYS 36 Ca -0.00 -0.73 -0.10 0.00 -0.87 0.00 0.00 58.31 56.61 4trx n LYS 36 Cb 0.79 -1.48 0.04 0.00 0.02 0.00 0.00 35.03 34.40 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 1.79 0.93 0.00 1.64 4.05 -0.90 -2.86 114.93 119.57 4trx h MET 37 Ca 0.00 -0.38 0.00 0.00 -0.28 0.00 0.00 59.70 59.04 4trx h MET 37 Cb 0.56 -0.04 0.00 0.00 -0.80 0.00 0.00 31.60 31.31 4trx h MET 37 CO 0.00 1.03 -0.39 0.82 0.23 0.00 0.00 176.91 178.60 4trx h ILE 38 N 0.81 0.00 -0.15 1.77 2.04 -1.72 -3.37 117.51 116.89 4trx h ILE 38 Ca 0.11 -0.60 0.05 0.00 1.00 0.00 0.00 64.86 65.43 4trx h ILE 38 Cb 0.75 1.35 -0.07 0.00 -0.74 0.00 0.00 36.82 38.11 4trx h ILE 38 CO 0.06 0.00 -0.35 0.11 0.00 0.00 0.00 178.15 177.97 4trx h LYS 39 N 0.00 -0.40 0.00 2.37 1.57 -1.65 0.03 116.57 118.49 4trx h LYS 39 Ca 0.00 0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.81 4trx h LYS 39 Cb 0.80 0.09 0.00 0.00 0.08 0.00 0.00 32.23 33.20 4trx h LYS 39 CO 0.00 -0.27 0.58 -1.35 -0.57 0.00 0.00 179.45 177.84 4trx h PRO 40 N -0.42 0.00 0.13 3.15 0.11 -1.72 1.25 132.00 134.51 4trx h PRO 40 Ca 0.10 0.00 -0.36 0.00 0.11 0.00 0.00 66.00 65.84 4trx h PRO 40 Cb 0.57 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.67 4trx h PRO 40 CO -0.38 0.00 -1.97 0.74 -0.21 0.00 0.00 178.00 176.18 4trx h PHE 41 N 0.00 0.51 0.00 0.65 -1.00 -1.25 -2.95 116.94 112.90 4trx h PHE 41 Ca 0.00 -0.37 0.00 0.00 2.81 0.00 0.00 57.97 60.41 4trx h PHE 41 Cb 1.15 -0.02 0.00 0.00 3.61 0.00 0.00 35.95 40.69 4trx h PHE 41 CO 0.00 1.78 -0.41 0.35 -1.61 0.00 0.00 178.31 178.42 4trx h PHE 42 N 0.08 0.00 0.05 -0.55 3.57 0.50 -3.30 116.94 117.29 4trx h PHE 42 Ca -0.42 0.00 -0.29 0.00 3.53 0.00 0.00 57.97 60.80 4trx h PHE 42 Cb 2.04 0.00 -0.03 0.00 2.79 0.00 0.00 35.95 40.75 4trx h PHE 42 CO 0.08 0.00 -1.53 1.25 -2.23 0.00 0.00 178.31 175.88 4trx h HIS 43 N 0.00 0.18 0.00 0.41 2.76 0.11 -3.30 115.15 115.31 4trx h HIS 43 Ca 0.00 -0.13 -0.02 0.00 -2.20 0.00 0.00 60.37 58.01 4trx h HIS 43 Cb 0.75 -0.01 -0.00 0.00 1.55 0.00 0.00 27.41 29.70 4trx h HIS 43 CO 0.00 1.19 -0.11 0.77 -1.30 0.00 0.00 177.93 178.48 4trx h SER 44 N 0.03 0.00 0.07 3.26 0.02 -1.59 -2.22 113.55 113.11 4trx h SER 44 Ca -0.23 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.72 4trx h SER 44 Cb 1.97 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.51 4trx h SER 44 CO 0.12 0.11 0.00 0.18 -1.14 0.00 0.00 176.83 176.09 4trx n LEU 45 N -3.34 0.00 -0.27 5.07 4.77 -1.24 -2.17 117.00 119.82 4trx n LEU 45 Ca -0.01 0.43 0.08 0.00 -0.03 0.00 0.00 56.01 56.48 4trx n LEU 45 Cb 0.31 -0.43 0.32 0.00 -2.33 0.00 0.00 43.42 41.29 4trx n LEU 45 CO 0.29 -0.40 1.23 -1.28 -1.33 0.00 0.00 177.39 175.91 4trx h SER 46 N 0.00 0.76 0.00 -1.43 0.87 -1.63 -2.22 113.55 109.90 4trx h SER 46 Ca 0.00 0.02 -0.35 0.00 -1.23 0.00 0.00 61.79 60.24 4trx h SER 46 Cb 0.03 -0.14 -0.06 0.00 -0.44 0.00 0.00 62.40 61.79 4trx h SER 46 CO 0.00 0.45 -2.31 -0.62 -0.53 0.00 0.00 176.83 173.81 4trx n GLU 47 N -4.52 0.59 0.11 2.24 1.02 -0.92 -4.30 120.64 114.85 4trx n GLU 47 Ca 0.15 0.13 -0.11 0.00 -0.02 0.00 0.00 57.16 57.31 4trx n GLU 47 Cb 0.32 -1.46 -0.06 0.00 -0.02 0.00 0.00 31.44 30.21 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 -0.52 -4.82 3.49 1.63 -1.50 -3.34 116.57 111.51 4trx h LYS 48 Ca -0.51 0.04 -0.69 0.00 -0.85 0.00 0.00 60.65 58.63 4trx h LYS 48 Cb 1.80 0.12 -0.19 0.00 -0.60 0.00 0.00 32.23 33.36 4trx h LYS 48 CO -0.08 -0.34 0.14 0.71 -3.45 0.00 0.00 179.45 176.42 4trx s TYR 49 N -4.78 2.98 -1.60 1.91 2.02 -0.84 -4.84 117.35 112.20 4trx s TYR 49 Ca -0.11 -0.82 0.24 0.00 -0.37 0.00 0.00 57.07 56.01 4trx s TYR 49 Cb 0.03 -3.92 0.31 0.00 -0.40 0.00 0.00 41.96 37.98 4trx s TYR 49 CO 0.39 -1.26 1.28 -1.13 -1.57 0.00 0.00 175.55 173.25 4trx n SER 50 N 6.41 1.26 -1.21 2.29 3.41 -1.26 -3.92 113.62 120.61 4trx n SER 50 Ca -0.08 -1.01 0.06 0.00 -0.26 0.00 0.00 58.87 57.58 4trx n SER 50 Cb 0.43 0.41 0.25 0.00 -0.26 0.00 0.00 64.21 65.04 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 -0.72 3.51 -3.91 4.04 5.15 -1.26 -4.89 115.26 117.18 4trx n ASN 51 Ca 0.09 -2.34 -0.10 0.00 -0.60 0.00 0.00 54.58 51.64 4trx n ASN 51 Cb 0.38 -0.49 -0.09 0.00 -0.53 0.00 0.00 39.78 39.05 4trx n ASN 51 CO 0.00 0.00 0.00 -0.69 1.40 0.00 0.00 177.26 177.97 4trx s VAL 52 N -1.79 0.13 -0.11 3.44 1.01 -1.25 -4.72 120.40 117.11 4trx s VAL 52 Ca 0.35 -1.04 -0.04 0.00 0.00 0.00 0.00 61.98 61.25 4trx s VAL 52 Cb 0.23 -0.89 -0.04 0.00 0.00 0.00 0.00 36.38 35.69 4trx s VAL 52 CO 0.16 -0.57 0.05 -0.63 0.00 0.00 0.00 175.10 174.11 4trx s ILE 53 N -2.58 4.73 0.06 2.22 1.01 -1.05 -4.85 121.20 120.74 4trx s ILE 53 Ca -0.05 -0.08 0.08 0.00 0.00 0.00 0.00 60.65 60.60 4trx s ILE 53 Cb -0.01 -3.03 -0.03 0.00 0.01 0.00 0.00 42.46 39.40 4trx s ILE 53 CO -0.04 0.59 -0.23 -0.36 0.00 0.00 0.00 174.94 174.90 4trx s PHE 54 N -0.76 2.03 0.07 3.97 0.08 -1.26 -2.62 117.98 119.48 4trx s PHE 54 Ca 0.12 -0.39 0.02 0.00 0.12 0.00 0.00 56.93 56.80 4trx s PHE 54 Cb -0.12 -1.19 -0.03 0.00 -0.57 0.00 0.00 43.02 41.11 4trx s PHE 54 CO 0.03 0.15 -0.06 -0.51 -0.10 0.00 0.00 175.22 174.72 4trx s LEU 55 N -1.39 2.40 -0.08 -0.37 1.02 -1.07 0.18 118.68 119.37 4trx s LEU 55 Ca 0.09 -0.81 -0.01 0.00 0.02 0.00 0.00 54.13 53.42 4trx s LEU 55 Cb -0.09 -0.07 0.03 0.00 0.02 0.00 0.00 46.19 46.07 4trx s LEU 55 CO 0.03 -0.38 -0.02 -1.83 0.02 0.00 0.00 176.35 174.17 4trx s GLU 56 N -2.90 0.89 -0.12 1.70 -1.05 0.49 -1.63 118.70 116.07 4trx s GLU 56 Ca 0.02 -0.00 -0.04 0.00 -0.15 0.00 0.00 54.97 54.79 4trx s GLU 56 Cb -0.01 -1.16 -0.04 0.00 -0.44 0.00 0.00 34.13 32.49 4trx s GLU 56 CO -0.03 -0.29 0.05 0.08 0.95 0.00 0.00 175.26 176.01 4trx s VAL 57 N 1.89 4.68 -0.31 1.83 1.01 -1.04 -3.39 120.40 125.08 4trx s VAL 57 Ca 0.05 -0.10 -0.13 0.00 0.00 0.00 0.00 61.98 61.80 4trx s VAL 57 Cb -0.12 -3.02 -0.03 0.00 0.00 0.00 0.00 36.38 33.20 4trx s VAL 57 CO -0.06 0.57 0.28 -0.62 0.00 0.00 0.00 175.10 175.27 4trx s ASP 58 N -0.59 6.12 0.00 3.32 2.15 -1.26 -2.39 116.67 124.02 4trx s ASP 58 Ca 0.11 -0.08 0.00 0.00 0.43 0.00 0.00 52.55 53.00 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 0.02 -0.19 1.27 1.33 -0.17 0.00 0.00 175.17 177.43 4trx n VAL 59 N 5.13 1.27 0.00 1.11 0.24 -0.98 -1.72 118.33 123.38 4trx n VAL 59 Ca -0.11 -0.27 0.00 0.00 -2.04 0.00 0.00 64.34 61.92 4trx n VAL 59 Cb 0.51 -1.23 0.00 0.00 -1.47 0.00 0.00 33.84 31.65 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 1.35 0.48 -0.35 -1.34 -0.08 -1.26 -4.60 116.55 110.75 4trx n ASP 60 Ca 0.00 0.00 0.09 0.00 -1.51 0.00 0.00 54.79 53.37 4trx n ASP 60 Cb 0.37 0.00 -0.02 0.00 2.34 0.00 0.00 41.12 43.80 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 -1.96 1.65 -1.12 1.67 2.03 -1.16 -4.38 116.55 113.29 4trx n ASP 61 Ca 0.00 -1.32 0.04 0.00 0.52 0.00 0.00 54.79 54.02 4trx n ASP 61 Cb 0.09 0.58 0.05 0.00 -0.72 0.00 0.00 41.12 41.12 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 0.10 0.06 -0.05 0.00 10.64 -1.25 -0.35 117.38 126.52 4trx n GLN 63 Ca 0.07 0.47 -0.13 0.00 -1.83 0.00 0.00 57.00 55.58 4trx n GLN 63 Cb 0.98 -1.94 -0.07 0.00 -0.86 0.00 0.00 30.24 28.35 4trx n GLN 63 CO 0.00 0.00 0.00 0.38 -1.83 0.00 0.00 177.06 175.61 4trx h ASP 64 N 0.00 0.36 -0.33 2.61 2.03 -1.91 -1.03 116.42 118.14 4trx h ASP 64 Ca 0.00 -0.47 -0.15 0.00 -0.73 0.00 0.00 57.03 55.68 4trx h ASP 64 Cb 0.52 -0.10 -0.00 0.00 -0.83 0.00 0.00 39.33 38.92 4trx h ASP 64 CO 0.00 0.76 -0.38 0.58 -1.03 0.00 0.00 179.24 179.16 4trx h VAL 65 N -0.04 1.28 -0.14 4.15 2.07 -1.05 -2.94 116.25 119.57 4trx h VAL 65 Ca 0.02 -1.56 0.02 0.00 0.82 0.00 0.00 66.70 66.00 4trx h VAL 65 Cb 0.65 1.51 -0.02 0.00 -1.52 0.00 0.00 31.29 31.91 4trx h VAL 65 CO 0.03 0.51 0.02 0.00 0.02 0.00 0.00 177.57 178.15 4trx h ALA 66 N 0.73 0.14 0.00 1.67 0.00 -1.49 0.26 119.26 120.56 4trx h ALA 66 Ca 0.05 0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.99 4trx h ALA 66 Cb 0.98 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.81 4trx h ALA 66 CO 0.09 -0.43 0.00 0.45 0.00 0.00 0.00 179.25 179.37 4trx n SER 67 N -5.10 0.00 0.07 0.00 2.88 -0.39 -0.82 113.62 110.25 4trx n SER 67 Ca -0.04 0.45 -0.14 0.00 -1.33 0.00 0.00 58.87 57.81 4trx n SER 67 Cb 0.07 -0.45 -0.14 0.00 -0.75 0.00 0.00 64.21 62.94 4trx n SER 67 CO 0.00 0.00 0.00 -0.08 -1.23 0.00 0.00 175.04 173.73 4trx h GLU 68 N 0.00 0.19 -0.01 -1.46 4.81 -0.31 -3.23 114.58 114.57 4trx h GLU 68 Ca 0.00 -0.32 0.00 0.00 -0.13 0.00 0.00 59.36 58.91 4trx h GLU 68 Cb 0.03 0.12 0.00 0.00 0.63 0.00 0.00 28.75 29.53 4trx h GLU 68 CO 0.00 1.06 -0.12 0.00 -0.73 0.00 0.00 179.01 179.22 4trx n GLU 70 N -0.32 -6.63 -1.77 0.00 2.13 -0.94 -4.95 120.64 108.16 4trx n GLU 70 Ca 0.16 0.80 -0.33 0.00 0.66 0.00 0.00 57.16 58.45 4trx n GLU 70 Cb 0.34 -5.75 0.04 0.00 0.27 0.00 0.00 31.44 26.34 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 -3.39 3.31 0.00 6.31 1.01 -1.23 -4.96 120.40 121.45 4trx s VAL 71 Ca 0.17 0.60 0.00 0.00 0.00 0.00 0.00 61.98 62.75 4trx s VAL 71 Cb -0.08 -3.13 0.00 0.00 0.00 0.00 0.00 36.38 33.18 4trx s VAL 71 CO 0.75 -0.38 0.81 1.17 0.00 0.00 0.00 175.10 177.45 4trx n LYS 72 N -2.41 0.00 -3.43 2.72 4.81 -1.26 -4.99 118.16 113.60 4trx n LYS 72 Ca 0.10 -0.74 0.03 0.00 -0.87 0.00 0.00 58.31 56.84 4trx n LYS 72 Cb 0.52 -0.41 -0.05 0.00 0.02 0.00 0.00 35.03 35.11 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 1.46 4.20 0.34 0.00 -4.23 -1.26 -3.83 115.64 112.32 4trx s THR 74 Ca -0.04 -1.12 -0.26 0.00 -1.18 0.00 0.00 61.69 59.10 4trx s THR 74 Cb -0.01 -3.09 -0.10 0.00 1.34 0.00 0.00 72.50 70.64 4trx s THR 74 CO -0.12 -0.04 0.98 -2.16 -0.54 0.00 0.00 174.62 172.74 4trx s PRO 75 N -2.83 4.47 -0.14 3.99 0.04 -1.26 -4.90 135.00 134.38 4trx s PRO 75 Ca 0.29 1.40 0.02 0.00 0.04 0.00 0.00 61.00 62.75 4trx s PRO 75 Cb -0.10 -2.75 0.01 0.00 0.04 0.00 0.00 34.50 31.70 4trx s PRO 75 CO 0.21 0.16 -0.20 0.99 0.04 0.00 0.00 177.00 178.20 4trx s THR 76 N -1.61 2.19 -0.18 1.26 2.01 0.39 -2.63 115.64 117.07 4trx s THR 76 Ca 0.52 -0.93 -0.11 0.00 0.31 0.00 0.00 61.69 61.48 4trx s THR 76 Cb -0.20 -1.89 -0.05 0.00 0.01 0.00 0.00 72.50 70.37 4trx s THR 76 CO 0.26 0.54 0.18 -0.36 -0.69 0.00 0.00 174.62 174.54 4trx s PHE 77 N 0.83 3.45 0.15 4.92 0.08 -0.96 -0.66 117.98 125.80 4trx s PHE 77 Ca -0.06 0.43 0.10 0.00 0.12 0.00 0.00 56.93 57.52 4trx s PHE 77 Cb -0.15 -2.18 -0.04 0.00 -0.57 0.00 0.00 43.02 40.07 4trx s PHE 77 CO -0.02 0.33 -0.21 -0.65 -0.10 0.00 0.00 175.22 174.57 4trx s GLN 78 N 0.20 1.62 -0.19 0.44 1.11 -0.98 -1.81 119.66 120.06 4trx s GLN 78 Ca 0.11 -1.35 0.01 0.00 0.01 0.00 0.00 55.36 54.14 4trx s GLN 78 Cb -0.12 -1.97 0.04 0.00 -1.01 0.00 0.00 33.01 29.95 4trx s GLN 78 CO 0.00 0.44 -0.14 -0.06 0.01 0.00 0.00 175.29 175.55 4trx s PHE 79 N -1.36 2.61 0.15 0.91 0.40 -0.32 -0.82 117.98 119.54 4trx s PHE 79 Ca 0.19 -1.66 0.11 0.00 -0.60 0.00 0.00 56.93 54.96 4trx s PHE 79 Cb -0.09 -1.75 -0.04 0.00 0.51 0.00 0.00 43.02 41.64 4trx s PHE 79 CO 0.09 -0.77 -0.25 -0.06 0.70 0.00 0.00 175.22 174.93 4trx s PHE 80 N 1.34 2.25 -0.20 0.36 0.08 0.42 -2.11 117.98 120.11 4trx s PHE 80 Ca 0.00 -0.38 -0.03 0.00 0.12 0.00 0.00 56.93 56.64 4trx s PHE 80 Cb -0.15 -1.18 0.07 0.00 -0.57 0.00 0.00 43.02 41.18 4trx s PHE 80 CO -0.09 0.37 0.06 0.21 -0.10 0.00 0.00 175.22 175.67 4trx s LYS 81 N -2.25 0.46 0.00 0.44 2.20 0.10 -1.76 119.74 118.94 4trx s LYS 81 Ca 0.15 -0.38 0.00 0.00 -0.36 0.00 0.00 55.97 55.39 4trx s LYS 81 Cb -0.09 -1.97 0.00 0.00 -1.51 0.00 0.00 37.83 34.26 4trx s LYS 81 CO 0.07 -0.70 0.00 1.17 -0.36 0.00 0.00 175.35 175.53 4trx n LYS 82 N 5.11 0.00 0.00 4.03 4.81 -1.26 -1.65 118.16 129.20 4trx n LYS 82 Ca -0.08 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.36 4trx n LYS 82 Cb 0.47 -3.50 0.00 0.00 0.02 0.00 0.00 35.03 32.02 4trx n LYS 82 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 4trx n GLY 83 N -2.00 1.42 3.89 3.14 0.00 -1.26 -4.78 105.19 105.59 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 0.00 3.66 0.16 1.61 -2.07 -0.66 -5.03 119.66 117.33 4trx s GLN 84 Ca 0.00 -0.00 -0.26 0.00 -1.82 0.00 0.00 55.36 53.27 4trx s GLN 84 Cb 0.00 -2.89 -0.08 0.00 -1.09 0.00 0.00 33.01 28.95 4trx s GLN 84 CO 0.00 0.50 0.82 0.21 -1.32 0.00 0.00 175.29 175.50 4trx s LYS 85 N -2.40 4.62 0.00 9.60 2.20 -1.26 0.01 119.74 132.50 4trx s LYS 85 Ca 0.38 1.23 0.00 0.00 -0.36 0.00 0.00 55.97 57.22 4trx s LYS 85 Cb -0.13 -3.29 0.00 0.00 -1.51 0.00 0.00 37.83 32.91 4trx s LYS 85 CO 0.22 0.50 0.00 1.33 -0.36 0.00 0.00 175.35 177.04 4trx n VAL 86 N 1.81 0.00 -3.73 4.02 0.24 -0.90 -4.93 118.33 114.85 4trx n VAL 86 Ca -0.04 0.00 -0.10 0.00 -2.04 0.00 0.00 64.34 62.16 4trx n VAL 86 Cb 0.49 0.11 -0.06 0.00 -1.47 0.00 0.00 33.84 32.91 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 -0.79 -0.13 -0.30 7.63 0.00 -1.20 -5.03 107.32 107.50 4trx s GLY 87 Ca 0.00 -0.22 -0.16 0.00 0.00 0.00 0.00 44.72 44.33 4trx s GLY 87 CO 0.00 -0.45 1.10 1.85 0.00 0.00 0.00 173.10 175.60 4trx s GLU 88 N -3.60 0.21 -0.22 2.90 -6.30 -1.26 -1.18 118.70 109.25 4trx s GLU 88 Ca 0.02 0.47 -0.15 0.00 -2.50 0.00 0.00 54.97 52.81 4trx s GLU 88 Cb 0.02 0.22 0.06 0.00 0.00 0.00 0.00 34.13 34.44 4trx s GLU 88 CO -0.10 -0.06 0.55 -0.59 0.02 0.00 0.00 175.26 175.08 4trx s PHE 89 N 1.96 -0.74 0.29 5.30 -0.12 -0.75 -5.03 117.98 118.88 4trx s PHE 89 Ca -0.04 1.62 0.08 0.00 -0.05 0.00 0.00 56.93 58.54 4trx s PHE 89 Cb -0.04 0.35 -0.04 0.00 -0.63 0.00 0.00 43.02 42.66 4trx s PHE 89 CO -0.16 -0.38 0.16 -1.54 -0.05 0.00 0.00 175.22 173.26 4trx s SER 90 N 1.00 5.11 0.00 1.98 1.04 -1.26 -2.27 113.70 119.30 4trx s SER 90 Ca -0.06 -0.48 0.00 0.00 0.48 0.00 0.00 55.95 55.90 4trx s SER 90 Cb -0.06 -1.07 0.00 0.00 0.10 0.00 0.00 66.02 64.99 4trx s SER 90 CO -0.09 -0.14 0.00 0.61 0.98 0.00 0.00 173.24 174.60 4trx n GLY 91 N -1.15 4.45 3.56 7.32 0.00 -1.08 -4.96 105.19 113.34 4trx n GLY 91 Ca -0.05 -0.95 -0.29 0.00 0.00 0.00 0.00 46.02 44.73 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 1.74 -0.27 4.61 0.00 -1.26 -4.86 121.76 121.21 4trx s ALA 92 Ca 0.00 -1.27 -0.13 0.00 0.00 0.00 0.00 51.96 50.57 4trx s ALA 92 Cb 0.00 -4.50 0.09 0.00 0.00 0.00 0.00 23.12 18.72 4trx s ALA 92 CO 0.00 -4.64 0.62 1.21 0.00 0.00 0.00 175.76 172.95 4trx s ASN 93 N 8.20 -0.90 -0.27 0.00 3.04 -1.26 -5.06 114.94 118.70 4trx s ASN 93 Ca 0.71 1.42 -0.10 0.00 0.04 0.00 0.00 52.86 54.92 4trx s ASN 93 Cb -0.08 1.56 -0.14 0.00 -1.54 0.00 0.00 41.25 41.05 4trx s ASN 93 CO 0.05 -0.23 -0.29 0.29 -3.04 0.00 0.00 177.10 173.88 4trx n LYS 94 N 4.70 0.61 0.29 0.43 4.01 -1.26 -4.00 118.16 122.94 4trx n LYS 94 Ca -0.17 0.24 0.07 0.00 -0.51 0.00 0.00 58.31 57.94 4trx n LYS 94 Cb 0.55 -1.51 0.40 0.00 -0.51 0.00 0.00 35.03 33.96 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 -0.71 0.00 0.00 1.97 5.08 -2.01 0.25 114.58 119.16 4trx h GLU 95 Ca -0.66 0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 57.65 4trx h GLU 95 Cb 1.69 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.93 4trx h GLU 95 CO -0.32 0.00 -0.32 -0.22 -1.00 0.00 0.00 179.01 177.15 4trx h LYS 96 N 0.00 0.00 -0.71 2.33 3.64 -2.00 -3.34 116.57 116.49 4trx h LYS 96 Ca 0.00 0.00 0.07 0.00 -1.27 0.00 0.00 60.65 59.45 4trx h LYS 96 Cb 1.18 0.00 -0.10 0.00 -0.41 0.00 0.00 32.23 32.90 4trx h LYS 96 CO 0.00 0.80 -0.57 -0.07 -2.27 0.00 0.00 179.45 177.35 4trx h LEU 97 N -1.00 -1.99 -0.29 5.20 3.38 -0.63 0.39 115.31 120.37 4trx h LEU 97 Ca -0.08 0.29 0.03 0.00 0.09 0.00 0.00 57.88 58.20 4trx h LEU 97 Cb 0.90 0.86 -0.04 0.00 0.09 0.00 0.00 40.66 42.47 4trx h LEU 97 CO -0.05 -0.32 -0.18 -0.08 0.09 0.00 0.00 178.44 177.90 4trx h GLU 98 N -0.20 -0.01 -0.35 1.13 4.22 -1.70 0.55 114.58 118.23 4trx h GLU 98 Ca 0.12 0.00 0.06 0.00 0.08 0.00 0.00 59.36 59.62 4trx h GLU 98 Cb 0.51 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.74 4trx h GLU 98 CO -0.77 -0.01 0.24 0.00 -2.18 0.00 0.00 179.01 176.29 4trx h ALA 99 N -0.58 2.04 -0.22 2.92 0.00 -1.51 -1.74 119.26 120.16 4trx h ALA 99 Ca 0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 4trx h ALA 99 Cb 0.13 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 4trx h ALA 99 CO -0.28 -0.11 0.06 1.15 0.00 0.00 0.00 179.25 180.07 4trx h THR 100 N 0.22 1.21 -0.63 0.00 2.02 0.42 -1.70 112.91 114.45 4trx h THR 100 Ca 0.15 -0.67 -0.00 0.00 0.77 0.00 0.00 66.41 66.66 4trx h THR 100 Cb 0.33 1.23 -0.03 0.00 -1.74 0.00 0.00 68.15 67.93 4trx h THR 100 CO -0.03 0.21 0.39 0.40 0.37 0.00 0.00 175.52 176.87 4trx h ILE 101 N 0.18 1.17 0.00 3.11 2.04 0.47 0.56 117.51 125.05 4trx h ILE 101 Ca 0.07 -0.36 0.00 0.00 1.00 0.00 0.00 64.86 65.57 4trx h ILE 101 Cb 0.27 0.27 0.00 0.00 -0.74 0.00 0.00 36.82 36.62 4trx h ILE 101 CO 0.00 0.18 0.00 -3.20 0.00 0.00 0.00 178.15 175.13 4trx n ASN 102 N -4.42 0.23 0.00 1.72 2.85 -0.73 -0.11 115.26 114.80 4trx n ASN 102 Ca 0.06 0.57 -0.17 0.00 -0.11 0.00 0.00 54.58 54.93 4trx n ASN 102 Cb 0.06 -0.61 -0.12 0.00 1.24 0.00 0.00 39.78 40.34 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 0.26 -0.01 1.20 4.81 0.10 -3.34 114.58 117.60 4trx h GLU 103 Ca 0.00 -0.34 0.00 0.00 -0.13 0.00 0.00 59.36 58.89 4trx h GLU 103 Cb 0.20 0.11 0.00 0.00 0.63 0.00 0.00 28.75 29.69 4trx h GLU 103 CO 0.00 1.08 -0.59 1.28 -0.73 0.00 0.00 179.01 180.05 4trx n LEU 104 N -4.32 1.80 0.00 1.64 4.77 -1.00 -5.12 117.00 114.77 4trx n LEU 104 Ca -0.11 -0.70 0.00 0.00 -0.03 0.00 0.00 56.01 55.17 4trx n LEU 104 Cb 0.65 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.74 4trx n LEU 104 CO 0.44 0.35 0.09 0.55 -1.33 0.00 0.00 177.39 177.49