#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 1.14 -4.26 3.17 0.31 -1.26 -4.62 118.33 112.81 4trx n VAL 2 Ca 0.00 -0.47 -0.28 0.00 -0.01 0.00 0.00 64.34 63.58 4trx n VAL 2 Cb 0.00 -0.40 -0.10 0.00 -0.91 0.00 0.00 33.84 32.43 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 -1.90 2.05 -0.11 5.55 2.47 0.39 -4.93 119.74 123.26 4trx s LYS 3 Ca 0.61 -1.15 0.03 0.00 -1.56 0.00 0.00 55.97 53.91 4trx s LYS 3 Cb -0.41 -2.22 -0.00 0.00 -1.46 0.00 0.00 37.83 33.74 4trx s LYS 3 CO 0.62 0.47 -0.22 -1.14 0.16 0.00 0.00 175.35 175.24 4trx s GLN 4 N -2.47 3.10 0.52 4.03 0.74 -1.26 0.36 119.66 124.68 4trx s GLN 4 Ca 0.22 -0.85 0.09 0.00 0.05 0.00 0.00 55.36 54.87 4trx s GLN 4 Cb -0.10 -2.36 0.06 0.00 1.10 0.00 0.00 33.01 31.71 4trx s GLN 4 CO 0.14 0.18 0.71 0.42 -0.55 0.00 0.00 175.29 176.19 4trx s ILE 5 N 0.37 2.48 0.00 -2.34 -1.09 -1.24 -4.99 121.20 114.39 4trx s ILE 5 Ca -0.17 -0.98 0.00 0.00 -2.23 0.00 0.00 60.65 57.27 4trx s ILE 5 Cb -0.18 -2.50 0.00 0.00 -1.58 0.00 0.00 42.46 38.20 4trx s ILE 5 CO 0.08 0.00 0.00 -1.84 -1.23 0.00 0.00 174.94 171.95 4trx n GLU 6 N -2.11 0.00 -3.43 2.79 0.00 -1.26 -4.82 120.64 111.81 4trx n GLU 6 Ca 0.13 0.00 -0.12 0.00 0.00 0.00 0.00 57.16 57.16 4trx n GLU 6 Cb 0.61 -0.34 -0.04 0.00 0.00 0.00 0.00 31.44 31.67 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 -0.99 -0.72 -0.06 -1.84 3.41 -1.26 -4.49 113.62 107.67 4trx n SER 7 Ca 0.00 -2.44 -0.06 0.00 -0.26 0.00 0.00 58.87 56.10 4trx n SER 7 Cb 0.00 1.47 -0.05 0.00 -0.26 0.00 0.00 64.21 65.36 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 0.00 -1.37 4.33 3.64 -1.96 -2.12 116.57 119.09 4trx h LYS 8 Ca -0.18 0.00 0.40 0.00 -1.27 0.00 0.00 60.65 59.60 4trx h LYS 8 Cb 0.84 0.00 -0.07 0.00 -0.41 0.00 0.00 32.23 32.59 4trx h LYS 8 CO 0.25 0.40 0.96 1.15 -2.27 0.00 0.00 179.45 179.95 4trx h THR 9 N -1.00 0.29 0.16 1.00 2.02 -2.01 0.76 112.91 114.13 4trx h THR 9 Ca -0.02 -0.02 -0.21 0.00 0.77 0.00 0.00 66.41 66.93 4trx h THR 9 Cb 0.46 0.23 0.02 0.00 -1.74 0.00 0.00 68.15 67.11 4trx h THR 9 CO -0.01 0.01 -0.95 0.00 0.37 0.00 0.00 175.52 174.94 4trx h ALA 10 N 1.37 -0.08 -0.32 6.16 0.00 -1.98 -3.18 119.26 121.23 4trx h ALA 10 Ca 0.69 -0.75 0.09 0.00 0.00 0.00 0.00 54.91 54.94 4trx h ALA 10 Cb 2.56 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 20.47 4trx h ALA 10 CO -0.10 0.45 0.70 0.35 0.00 0.00 0.00 179.25 180.66 4trx h PHE 11 N -0.30 0.00 0.02 0.00 3.57 0.12 -1.58 116.94 118.78 4trx h PHE 11 Ca -0.17 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.33 4trx h PHE 11 Cb 1.73 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.47 4trx h PHE 11 CO 0.18 0.00 -0.01 1.96 -2.23 0.00 0.00 178.31 178.22 4trx h GLN 12 N 0.00 -0.02 -0.15 1.11 7.50 -1.39 -3.20 115.11 118.96 4trx h GLN 12 Ca 0.15 0.00 0.04 0.00 0.50 0.00 0.00 58.65 59.34 4trx h GLN 12 Cb 1.55 0.00 -0.01 0.00 0.05 0.00 0.00 27.48 29.08 4trx h GLN 12 CO -0.00 -0.01 0.58 1.05 -1.50 0.00 0.00 178.83 178.95 4trx h GLU 13 N -0.10 0.00 -0.26 1.46 -0.00 -1.43 0.57 114.58 114.82 4trx h GLU 13 Ca -0.00 0.00 -0.17 0.00 -0.00 0.00 0.00 59.36 59.19 4trx h GLU 13 Cb 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 28.77 4trx h GLU 13 CO 0.00 0.00 -0.51 0.00 -0.00 0.00 0.00 179.01 178.51 4trx h ALA 14 N 0.97 0.42 0.00 1.06 0.00 -1.40 -1.96 119.26 118.36 4trx h ALA 14 Ca 0.07 -0.50 0.00 0.00 0.00 0.00 0.00 54.91 54.48 4trx h ALA 14 Cb 1.23 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.96 4trx h ALA 14 CO -0.00 0.60 0.00 1.28 0.00 0.00 0.00 179.25 181.13 4trx n LEU 15 N -4.08 0.00 0.05 0.00 4.77 0.20 -2.42 117.00 115.51 4trx n LEU 15 Ca -0.05 0.48 0.11 0.00 -0.03 0.00 0.00 56.01 56.53 4trx n LEU 15 Cb 0.60 -0.48 -0.08 0.00 -2.33 0.00 0.00 43.42 41.12 4trx n LEU 15 CO 0.49 -0.13 -0.37 -0.67 -1.33 0.00 0.00 177.39 175.38 4trx n ASP 16 N -1.48 0.43 -0.03 -1.43 2.03 -1.00 -3.96 116.55 111.11 4trx n ASP 16 Ca 0.06 0.17 0.12 0.00 0.52 0.00 0.00 54.79 55.65 4trx n ASP 16 Cb 0.24 1.20 0.19 0.00 -0.72 0.00 0.00 41.12 42.04 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 -2.22 3.72 -0.21 -1.67 0.00 -0.77 -3.77 120.51 115.59 4trx n ALA 17 Ca -0.02 -0.40 0.07 0.00 0.00 0.00 0.00 53.44 53.08 4trx n ALA 17 Cb 0.57 -1.06 0.29 0.00 0.00 0.00 0.00 19.45 19.25 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 -1.42 3.14 -0.78 0.00 0.00 -1.10 -5.00 120.51 115.35 4trx n ALA 18 Ca 0.06 -1.29 0.00 0.00 0.00 0.00 0.00 53.44 52.21 4trx n ALA 18 Cb 0.34 -1.04 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 0.82 2.11 0.00 0.00 0.00 -1.25 -3.02 105.19 103.85 4trx n GLY 19 Ca 0.20 0.38 0.00 0.00 0.00 0.00 0.00 46.02 46.61 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 9.46 0.36 -4.29 1.61 5.68 -1.26 -4.50 116.55 123.61 4trx n ASP 20 Ca 0.00 -0.09 -0.37 0.00 -0.50 0.00 0.00 54.79 53.83 4trx n ASP 20 Cb 0.00 0.25 0.04 0.00 -1.14 0.00 0.00 41.12 40.27 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 -0.29 0.14 -1.55 0.11 5.02 -1.17 -4.05 118.16 116.37 4trx n LYS 21 Ca 0.00 0.06 -0.48 0.00 -2.02 0.00 0.00 58.31 55.87 4trx n LYS 21 Cb 0.00 -1.33 -0.04 0.00 -0.02 0.00 0.00 35.03 33.64 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 1.60 1.02 -3.70 -0.35 4.77 -1.26 -4.70 117.00 114.38 4trx n LEU 22 Ca 0.07 1.15 -0.30 0.00 -0.03 0.00 0.00 56.01 56.91 4trx n LEU 22 Cb 0.50 -1.17 -0.13 0.00 -2.33 0.00 0.00 43.42 40.28 4trx n LEU 22 CO 0.52 -1.65 -0.28 -0.69 -1.33 0.00 0.00 177.39 173.97 4trx s VAL 23 N -0.52 1.15 -0.22 4.08 1.01 -0.88 -0.80 120.40 124.21 4trx s VAL 23 Ca 0.69 -2.17 -0.14 0.00 0.00 0.00 0.00 61.98 60.36 4trx s VAL 23 Cb -0.86 -1.82 -0.04 0.00 0.00 0.00 0.00 36.38 33.66 4trx s VAL 23 CO 0.55 -0.84 0.33 -0.69 0.00 0.00 0.00 175.10 174.44 4trx s VAL 24 N 0.76 5.24 0.24 2.92 1.01 -1.02 -0.85 120.40 128.71 4trx s VAL 24 Ca 0.16 0.54 -0.02 0.00 0.00 0.00 0.00 61.98 62.65 4trx s VAL 24 Cb -0.22 -3.66 -0.05 0.00 0.00 0.00 0.00 36.38 32.45 4trx s VAL 24 CO -0.06 0.26 0.46 -0.69 0.00 0.00 0.00 175.10 175.07 4trx s VAL 25 N 1.36 5.13 -0.56 2.92 1.01 1.00 -2.62 120.40 128.65 4trx s VAL 25 Ca 0.15 -0.21 0.04 0.00 0.00 0.00 0.00 61.98 61.96 4trx s VAL 25 Cb -0.15 -3.74 0.15 0.00 0.00 0.00 0.00 36.38 32.65 4trx s VAL 25 CO 0.07 -0.24 0.36 -0.62 0.00 0.00 0.00 175.10 174.67 4trx s ASP 26 N -3.19 4.00 -0.41 3.32 2.15 -0.71 -1.79 116.67 120.04 4trx s ASP 26 Ca 0.40 -3.26 -0.29 0.00 0.43 0.00 0.00 52.55 49.84 4trx s ASP 26 Cb -0.11 -1.34 0.01 0.00 -0.30 0.00 0.00 42.92 41.17 4trx s ASP 26 CO 0.29 -0.17 1.48 -0.36 -0.17 0.00 0.00 175.17 176.24 4trx s PHE 27 N -0.56 2.28 0.00 -5.34 0.08 -0.30 -2.47 117.98 111.67 4trx s PHE 27 Ca 0.22 0.65 0.00 0.00 0.12 0.00 0.00 56.93 57.92 4trx s PHE 27 Cb -0.13 -4.29 0.00 0.00 -0.57 0.00 0.00 43.02 38.03 4trx s PHE 27 CO -0.09 -2.15 0.00 0.45 -0.10 0.00 0.00 175.22 173.33 4trx n SER 28 N 9.17 0.00 -4.11 1.36 2.88 -1.02 -0.40 113.62 121.50 4trx n SER 28 Ca 0.17 -0.46 -0.32 0.00 -1.33 0.00 0.00 58.87 56.93 4trx n SER 28 Cb 0.48 0.00 -0.16 0.00 -0.75 0.00 0.00 64.21 63.78 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 -1.35 2.23 0.12 -1.46 0.00 -1.26 -1.55 121.76 118.48 4trx s ALA 29 Ca 0.00 -1.14 0.04 0.00 0.00 0.00 0.00 51.96 50.86 4trx s ALA 29 Cb 0.00 -1.11 -0.18 0.00 0.00 0.00 0.00 23.12 21.83 4trx s ALA 29 CO 0.00 -0.28 1.27 0.00 0.00 0.00 0.00 175.76 176.75 4trx h THR 30 N 5.93 1.63 -0.07 0.00 1.03 -1.96 -3.32 112.91 116.16 4trx h THR 30 Ca -0.42 -3.19 -0.01 0.00 -0.01 0.00 0.00 66.41 62.78 4trx h THR 30 Cb 1.15 2.80 -0.00 0.00 -1.07 0.00 0.00 68.15 71.03 4trx h THR 30 CO 0.60 0.92 -0.00 4.11 -0.01 0.00 0.00 175.52 181.14 4trx h TRP 31 N 0.03 0.13 -1.80 0.00 5.08 -2.01 -3.45 115.95 113.93 4trx h TRP 31 Ca -0.04 -0.02 -0.40 0.00 1.08 0.00 0.00 58.89 59.50 4trx h TRP 31 Cb 1.76 -0.03 0.21 0.00 -3.00 0.00 0.00 29.16 28.09 4trx h TRP 31 CO 0.02 0.41 -1.37 0.00 -1.28 0.00 0.00 178.44 176.21 4trx n GLY 33 N 2.57 -0.37 0.40 0.00 0.00 -1.26 -4.31 105.19 102.21 4trx n GLY 33 Ca 0.01 0.00 0.21 0.00 0.00 0.00 0.00 46.02 46.24 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 0.00 0.43 -0.40 1.61 0.11 -1.96 0.19 132.00 131.98 4trx h PRO 34 Ca 0.00 -0.03 0.01 0.00 0.11 0.00 0.00 66.00 66.10 4trx h PRO 34 Cb 0.00 -0.10 -0.02 0.00 0.11 0.00 0.00 31.00 30.99 4trx h PRO 34 CO 0.00 0.28 0.25 0.00 -0.21 0.00 0.00 178.00 178.33 4trx n LYS 36 N -4.84 0.68 -0.05 0.00 3.00 0.66 -2.82 118.16 114.79 4trx n LYS 36 Ca 0.01 0.00 -0.14 0.00 -0.00 0.00 0.00 58.31 58.18 4trx n LYS 36 Cb 0.04 -1.03 -0.14 0.00 0.00 0.00 0.00 35.03 33.90 4trx n LYS 36 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.40 177.28 4trx n MET 37 N -0.45 0.68 -0.04 1.64 1.56 0.16 -4.17 117.12 116.51 4trx n MET 37 Ca 0.00 0.19 0.12 0.00 -0.27 0.00 0.00 57.70 57.74 4trx n MET 37 Cb 0.01 -1.66 0.26 0.00 2.15 0.00 0.00 33.22 33.99 4trx n MET 37 CO 0.00 0.00 0.00 -0.89 -0.73 0.00 0.00 175.97 174.35 4trx n ILE 38 N -3.12 0.10 -0.02 1.12 2.08 -1.13 -4.29 119.36 114.11 4trx n ILE 38 Ca -0.30 -0.46 -0.17 0.00 0.56 0.00 0.00 62.75 62.38 4trx n ILE 38 Cb 1.07 1.04 -0.14 0.00 -0.75 0.00 0.00 39.64 40.86 4trx n ILE 38 CO 0.00 0.00 0.00 0.50 0.56 0.00 0.00 176.55 177.61 4trx h LYS 39 N 3.79 0.14 0.00 0.38 3.64 -1.72 -3.26 116.57 119.55 4trx h LYS 39 Ca 0.00 -0.23 0.00 0.00 -1.27 0.00 0.00 60.65 59.15 4trx h LYS 39 Cb 0.81 0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.72 4trx h LYS 39 CO 0.00 1.11 0.44 -2.30 -2.27 0.00 0.00 179.45 176.44 4trx n PRO 40 N -4.36 0.04 0.07 1.90 -0.02 -1.26 0.23 135.00 131.59 4trx n PRO 40 Ca -0.14 0.40 -0.23 0.00 -2.02 0.00 0.00 63.50 61.52 4trx n PRO 40 Cb 0.66 -2.06 -0.15 0.00 -0.02 0.00 0.00 33.50 31.93 4trx n PRO 40 CO 0.00 0.00 0.00 0.74 1.98 0.00 0.00 175.50 178.22 4trx h PHE 41 N 0.00 0.68 0.00 6.00 -1.00 -1.83 -2.89 116.94 117.90 4trx h PHE 41 Ca 0.00 -0.50 -0.01 0.00 2.81 0.00 0.00 57.97 60.27 4trx h PHE 41 Cb 0.89 -0.03 -0.00 0.00 3.61 0.00 0.00 35.95 40.42 4trx h PHE 41 CO 0.00 1.56 -0.61 0.35 -1.61 0.00 0.00 178.31 178.00 4trx h PHE 42 N -0.08 0.00 0.00 -0.55 3.57 0.27 -3.29 116.94 116.87 4trx h PHE 42 Ca -0.28 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.22 4trx h PHE 42 Cb 1.95 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.69 4trx h PHE 42 CO 0.13 0.05 -0.45 1.25 -2.23 0.00 0.00 178.31 177.06 4trx h HIS 43 N 0.00 0.00 0.00 0.41 2.76 -0.03 -3.24 115.15 115.05 4trx h HIS 43 Ca -0.01 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.16 4trx h HIS 43 Cb 1.04 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.00 4trx h HIS 43 CO 0.00 0.00 -0.06 -1.13 -1.30 0.00 0.00 177.93 175.44 4trx n SER 44 N -2.53 0.77 0.00 3.26 3.41 -1.09 -3.07 113.62 114.37 4trx n SER 44 Ca 0.03 0.52 0.09 0.00 -0.26 0.00 0.00 58.87 59.25 4trx n SER 44 Cb 0.49 -0.68 0.43 0.00 -0.26 0.00 0.00 64.21 64.18 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 -2.21 0.00 0.15 1.04 4.77 -1.22 -3.04 117.00 116.48 4trx n LEU 45 Ca 0.05 0.40 0.17 0.00 -0.03 0.00 0.00 56.01 56.61 4trx n LEU 45 Cb 0.43 -0.40 0.77 0.00 -2.33 0.00 0.00 43.42 41.88 4trx n LEU 45 CO 0.31 -0.15 1.15 -1.28 -1.33 0.00 0.00 177.39 176.09 4trx h SER 46 N 0.00 0.00 0.00 -1.43 0.87 -1.76 -2.39 113.55 108.84 4trx h SER 46 Ca 0.00 0.00 -0.33 0.00 -1.23 0.00 0.00 61.79 60.23 4trx h SER 46 Cb 0.25 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 62.16 4trx h SER 46 CO 0.00 0.00 -2.22 -0.62 -0.53 0.00 0.00 176.83 173.46 4trx n GLU 47 N -3.98 0.52 0.11 2.24 -0.58 -1.17 -4.69 120.64 113.08 4trx n GLU 47 Ca 0.04 0.14 -0.07 0.00 -0.42 0.00 0.00 57.16 56.85 4trx n GLU 47 Cb 0.40 -1.40 -0.04 0.00 -0.57 0.00 0.00 31.44 29.84 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 -0.18 -0.38 -5.67 3.49 1.63 -1.61 -3.36 116.57 110.49 4trx h LYS 48 Ca -0.50 0.03 -0.63 0.00 -0.85 0.00 0.00 60.65 58.70 4trx h LYS 48 Cb 1.69 0.09 -0.13 0.00 -0.60 0.00 0.00 32.23 33.27 4trx h LYS 48 CO -0.13 -0.25 0.46 0.71 -3.45 0.00 0.00 179.45 176.79 4trx s TYR 49 N -4.14 2.84 -0.67 1.91 2.02 -0.92 -4.84 117.35 113.56 4trx s TYR 49 Ca -0.07 -0.13 0.23 0.00 -0.37 0.00 0.00 57.07 56.73 4trx s TYR 49 Cb 0.02 -3.97 0.00 0.00 -0.40 0.00 0.00 41.96 37.61 4trx s TYR 49 CO 0.24 -1.29 0.99 -1.13 -1.57 0.00 0.00 175.55 172.79 4trx n SER 50 N 7.21 0.63 -1.75 2.29 3.41 -1.26 -4.01 113.62 120.14 4trx n SER 50 Ca -0.00 -0.34 -0.01 0.00 -0.26 0.00 0.00 58.87 58.26 4trx n SER 50 Cb 0.47 0.88 0.28 0.00 -0.26 0.00 0.00 64.21 65.59 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 -1.87 4.55 -3.96 4.04 4.05 -1.26 -4.89 115.26 115.92 4trx n ASN 51 Ca 0.02 -2.92 -0.10 0.00 0.45 0.00 0.00 54.58 52.04 4trx n ASN 51 Cb 0.42 -0.69 -0.11 0.00 1.23 0.00 0.00 39.78 40.63 4trx n ASN 51 CO 0.00 0.00 0.00 -0.69 -3.05 0.00 0.00 177.26 173.52 4trx s VAL 52 N -2.52 0.10 -0.14 3.44 1.01 -1.26 -4.56 120.40 116.47 4trx s VAL 52 Ca 0.45 -0.79 -0.08 0.00 0.00 0.00 0.00 61.98 61.57 4trx s VAL 52 Cb 0.36 -0.25 -0.04 0.00 0.00 0.00 0.00 36.38 36.45 4trx s VAL 52 CO 0.12 -0.43 0.14 -0.63 0.00 0.00 0.00 175.10 174.29 4trx s ILE 53 N -1.29 5.46 -0.02 2.22 -1.09 0.02 -5.00 121.20 121.50 4trx s ILE 53 Ca -0.14 0.20 0.05 0.00 -2.23 0.00 0.00 60.65 58.53 4trx s ILE 53 Cb -0.09 -3.40 -0.01 0.00 -1.58 0.00 0.00 42.46 37.38 4trx s ILE 53 CO -0.01 0.58 -0.18 -0.36 -1.23 0.00 0.00 174.94 173.74 4trx s PHE 54 N -0.74 1.66 0.13 3.97 0.08 -1.26 -2.42 117.98 119.40 4trx s PHE 54 Ca 0.13 -0.34 0.05 0.00 0.12 0.00 0.00 56.93 56.90 4trx s PHE 54 Cb -0.12 -1.07 -0.04 0.00 -0.57 0.00 0.00 43.02 41.22 4trx s PHE 54 CO 0.03 -0.05 -0.12 -0.51 -0.10 0.00 0.00 175.22 174.47 4trx s LEU 55 N -0.37 2.46 -0.15 -0.37 1.02 -1.08 0.15 118.68 120.34 4trx s LEU 55 Ca 0.06 -0.90 -0.02 0.00 0.02 0.00 0.00 54.13 53.29 4trx s LEU 55 Cb -0.08 -0.43 0.05 0.00 0.02 0.00 0.00 46.19 45.76 4trx s LEU 55 CO -0.00 -0.24 0.01 -0.70 0.02 0.00 0.00 176.35 175.44 4trx s GLU 56 N -3.16 0.76 0.00 1.70 2.12 0.16 -1.74 118.70 118.53 4trx s GLU 56 Ca 0.12 -0.28 -0.02 0.00 0.36 0.00 0.00 54.97 55.15 4trx s GLU 56 Cb -0.01 -1.77 -0.04 0.00 0.26 0.00 0.00 34.13 32.57 4trx s GLU 56 CO 0.02 -0.51 0.15 0.08 -0.54 0.00 0.00 175.26 174.46 4trx s VAL 57 N 1.86 5.20 -0.34 3.70 1.01 -1.03 -3.72 120.40 127.07 4trx s VAL 57 Ca 0.01 -0.28 -0.09 0.00 0.00 0.00 0.00 61.98 61.62 4trx s VAL 57 Cb -0.15 -3.43 0.02 0.00 0.00 0.00 0.00 36.38 32.82 4trx s VAL 57 CO -0.07 0.30 0.16 -0.62 0.00 0.00 0.00 175.10 174.87 4trx s ASP 58 N -1.96 5.53 0.00 3.32 -1.08 -1.26 -2.43 116.67 118.79 4trx s ASP 58 Ca 0.27 -0.90 0.00 0.00 -0.52 0.00 0.00 52.55 51.40 4trx s ASP 58 Cb -0.12 -1.97 0.00 0.00 -1.46 0.00 0.00 42.92 39.37 4trx s ASP 58 CO 0.18 -0.31 0.46 1.33 0.52 0.00 0.00 175.17 177.35 4trx n VAL 59 N 4.94 0.00 -0.10 1.11 0.24 -0.60 -1.04 118.33 122.88 4trx n VAL 59 Ca -0.13 0.00 -0.16 0.00 -2.04 0.00 0.00 64.34 62.01 4trx n VAL 59 Cb 0.47 -0.26 -0.07 0.00 -1.47 0.00 0.00 33.84 32.50 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 -0.44 1.86 -0.04 -1.34 2.03 -1.26 -4.37 116.55 112.99 4trx n ASP 60 Ca 0.00 0.48 0.04 0.00 0.52 0.00 0.00 54.79 55.83 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 -4.47 0.21 -2.63 1.67 2.03 -1.17 -4.41 116.55 107.78 4trx n ASP 61 Ca -0.25 0.00 -0.36 0.00 0.52 0.00 0.00 54.79 54.69 4trx n ASP 61 Cb 0.55 1.63 0.05 0.00 -0.72 0.00 0.00 41.12 42.64 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 -0.56 0.10 0.12 0.00 6.02 -1.26 -2.51 117.38 119.28 4trx n GLN 63 Ca 0.56 0.55 -0.06 0.00 -0.01 0.00 0.00 57.00 58.04 4trx n GLN 63 Cb 0.43 -1.79 -0.03 0.00 1.02 0.00 0.00 30.24 29.87 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 -0.33 -0.75 1.08 2.03 -1.94 -2.08 116.42 114.43 4trx h ASP 64 Ca 0.00 0.01 0.10 0.00 -0.73 0.00 0.00 57.03 56.41 4trx h ASP 64 Cb 0.06 0.09 -0.07 0.00 -0.83 0.00 0.00 39.33 38.57 4trx h ASP 64 CO 0.00 0.11 0.39 0.58 -1.03 0.00 0.00 179.24 179.29 4trx h VAL 65 N -1.10 0.86 -0.13 4.15 2.07 -1.82 -1.04 116.25 119.24 4trx h VAL 65 Ca -0.04 -0.22 0.02 0.00 0.82 0.00 0.00 66.70 67.28 4trx h VAL 65 Cb 0.30 0.15 -0.02 0.00 -1.52 0.00 0.00 31.29 30.20 4trx h VAL 65 CO 0.07 0.12 0.01 0.00 0.02 0.00 0.00 177.57 177.79 4trx h ALA 66 N 1.44 0.12 0.00 1.67 0.00 -1.58 0.18 119.26 121.10 4trx h ALA 66 Ca 0.37 0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.31 4trx h ALA 66 Cb 0.38 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.22 4trx h ALA 66 CO -0.27 -0.44 0.00 1.03 0.00 0.00 0.00 179.25 179.57 4trx h SER 67 N 0.06 0.00 0.19 0.00 0.87 -0.53 0.02 113.55 114.16 4trx h SER 67 Ca 0.06 0.00 -0.20 0.00 -1.23 0.00 0.00 61.79 60.42 4trx h SER 67 Cb 0.06 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.02 4trx h SER 67 CO -0.09 0.00 -0.80 -0.08 -0.53 0.00 0.00 176.83 175.33 4trx h GLU 68 N 0.00 0.49 -0.07 2.24 4.81 0.57 -2.87 114.58 119.74 4trx h GLU 68 Ca 0.00 -0.43 0.00 0.00 -0.13 0.00 0.00 59.36 58.80 4trx h GLU 68 Cb 0.03 0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.51 4trx h GLU 68 CO 0.00 1.07 0.00 0.00 -0.73 0.00 0.00 179.01 179.35 4trx n GLU 70 N 0.40 -5.44 -3.17 0.00 1.02 -0.76 -4.95 120.64 107.74 4trx n GLU 70 Ca 0.18 0.63 -0.30 0.00 -0.02 0.00 0.00 57.16 57.65 4trx n GLU 70 Cb 0.39 -5.38 -0.04 0.00 -0.02 0.00 0.00 31.44 26.39 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 -3.49 4.87 0.00 2.62 1.01 -1.18 -4.98 120.40 119.25 4trx s VAL 71 Ca 0.30 0.47 0.05 0.00 0.00 0.00 0.00 61.98 62.81 4trx s VAL 71 Cb -0.15 -3.69 0.09 0.00 0.00 0.00 0.00 36.38 32.63 4trx s VAL 71 CO 0.81 -0.31 0.94 1.17 0.00 0.00 0.00 175.10 177.71 4trx n LYS 72 N -0.78 0.00 -3.53 2.72 4.81 -1.26 -4.85 118.16 115.26 4trx n LYS 72 Ca 0.01 -1.01 -0.01 0.00 -0.87 0.00 0.00 58.31 56.43 4trx n LYS 72 Cb 0.53 -0.24 -0.05 0.00 0.02 0.00 0.00 35.03 35.29 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 1.90 5.00 0.56 0.00 -4.23 -1.26 -4.26 115.64 113.34 4trx s THR 74 Ca -0.06 -0.89 -0.10 0.00 -1.18 0.00 0.00 61.69 59.46 4trx s THR 74 Cb -0.05 -3.59 -0.05 0.00 1.34 0.00 0.00 72.50 70.15 4trx s THR 74 CO -0.16 -0.14 0.94 -2.16 -0.54 0.00 0.00 174.62 172.56 4trx s PRO 75 N -3.32 3.64 -0.09 3.99 0.04 -1.26 -4.91 135.00 133.10 4trx s PRO 75 Ca 0.33 0.61 -0.02 0.00 0.04 0.00 0.00 61.00 61.96 4trx s PRO 75 Cb -0.10 -2.18 0.04 0.00 0.04 0.00 0.00 34.50 32.29 4trx s PRO 75 CO 0.27 -0.40 0.04 0.99 0.04 0.00 0.00 177.00 177.93 4trx s THR 76 N -2.95 0.14 -0.13 1.26 2.01 0.47 -2.71 115.64 113.74 4trx s THR 76 Ca 0.53 0.13 -0.17 0.00 0.31 0.00 0.00 61.69 62.49 4trx s THR 76 Cb -0.11 -0.45 -0.04 0.00 0.01 0.00 0.00 72.50 71.92 4trx s THR 76 CO 0.47 0.11 0.44 -0.36 -0.69 0.00 0.00 174.62 174.59 4trx s PHE 77 N 2.06 3.50 0.14 4.92 0.08 -0.92 -1.15 117.98 126.60 4trx s PHE 77 Ca 0.04 0.82 0.10 0.00 0.12 0.00 0.00 56.93 58.01 4trx s PHE 77 Cb -0.13 -2.51 -0.04 0.00 -0.57 0.00 0.00 43.02 39.77 4trx s PHE 77 CO -0.05 0.17 -0.25 -0.65 -0.10 0.00 0.00 175.22 174.34 4trx s GLN 78 N 0.63 1.36 -0.10 0.44 1.11 -0.74 -1.57 119.66 120.79 4trx s GLN 78 Ca 0.24 -1.35 0.03 0.00 0.01 0.00 0.00 55.36 54.29 4trx s GLN 78 Cb -0.15 -1.75 -0.01 0.00 -1.01 0.00 0.00 33.01 30.09 4trx s GLN 78 CO 0.09 0.40 -0.21 -0.06 0.01 0.00 0.00 175.29 175.52 4trx s PHE 79 N -1.26 2.62 -0.02 0.91 0.40 0.73 -0.00 117.98 121.35 4trx s PHE 79 Ca 0.14 -0.89 0.04 0.00 -0.60 0.00 0.00 56.93 55.62 4trx s PHE 79 Cb -0.09 -1.73 -0.01 0.00 0.51 0.00 0.00 43.02 41.70 4trx s PHE 79 CO 0.06 -0.33 -0.15 -0.06 0.70 0.00 0.00 175.22 175.44 4trx s PHE 80 N 0.27 1.40 -0.09 0.36 0.08 -0.03 -2.50 117.98 117.48 4trx s PHE 80 Ca -0.15 -0.30 -0.01 0.00 0.12 0.00 0.00 56.93 56.59 4trx s PHE 80 Cb -0.17 -0.92 0.03 0.00 -0.57 0.00 0.00 43.02 41.39 4trx s PHE 80 CO 0.07 -0.06 -0.04 0.21 -0.10 0.00 0.00 175.22 175.30 4trx s LYS 81 N -0.22 1.07 0.00 0.44 2.20 0.43 -2.08 119.74 121.57 4trx s LYS 81 Ca 0.03 -0.09 0.00 0.00 -0.36 0.00 0.00 55.97 55.55 4trx s LYS 81 Cb -0.07 -1.23 0.00 0.00 -1.51 0.00 0.00 37.83 35.01 4trx s LYS 81 CO 0.00 -0.25 0.00 1.17 -0.36 0.00 0.00 175.35 175.91 4trx n LYS 82 N 4.88 -0.30 0.00 4.03 4.81 -1.26 -0.28 118.16 130.05 4trx n LYS 82 Ca -0.12 0.07 0.00 0.00 -0.87 0.00 0.00 58.31 57.39 4trx n LYS 82 Cb 0.50 -4.31 0.00 0.00 0.02 0.00 0.00 35.03 31.25 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 -1.58 0.79 3.47 3.14 0.00 -1.26 -4.95 105.19 104.80 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 1.20 0.00 0.00 0.00 173.32 174.52 4trx s GLN 84 N -0.49 3.27 0.27 1.61 -1.52 0.61 -5.08 119.66 118.34 4trx s GLN 84 Ca 0.00 -0.60 -0.29 0.00 -1.95 0.00 0.00 55.36 52.52 4trx s GLN 84 Cb 0.00 -2.70 -0.10 0.00 -0.22 0.00 0.00 33.01 29.99 4trx s GLN 84 CO 0.00 0.36 1.27 0.21 -0.25 0.00 0.00 175.29 176.88 4trx s LYS 85 N -0.00 4.42 0.00 2.91 2.20 -1.26 -0.43 119.74 127.58 4trx s LYS 85 Ca -0.01 2.08 0.00 0.00 -0.36 0.00 0.00 55.97 57.67 4trx s LYS 85 Cb -0.14 -3.14 0.00 0.00 -1.51 0.00 0.00 37.83 33.04 4trx s LYS 85 CO 0.03 -0.13 0.00 1.33 -0.36 0.00 0.00 175.35 176.22 4trx n VAL 86 N 1.55 0.00 -3.87 4.02 0.24 -1.04 -4.91 118.33 114.32 4trx n VAL 86 Ca 0.02 0.00 -0.10 0.00 -2.04 0.00 0.00 64.34 62.22 4trx n VAL 86 Cb 0.43 0.03 -0.09 0.00 -1.47 0.00 0.00 33.84 32.74 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 -0.85 0.06 -0.30 7.63 0.00 -1.24 -5.03 107.32 107.60 4trx s GLY 87 Ca 0.00 -0.32 -0.15 0.00 0.00 0.00 0.00 44.72 44.25 4trx s GLY 87 CO 0.00 -0.48 1.00 -1.83 0.00 0.00 0.00 173.10 171.78 4trx s GLU 88 N -2.44 0.31 -0.10 2.90 -1.05 -1.26 -0.19 118.70 116.87 4trx s GLU 88 Ca -0.06 0.68 -0.06 0.00 -0.15 0.00 0.00 54.97 55.38 4trx s GLU 88 Cb -0.02 0.31 0.04 0.00 -0.44 0.00 0.00 34.13 34.01 4trx s GLU 88 CO -0.03 -0.09 0.24 -0.59 0.95 0.00 0.00 175.26 175.73 4trx s PHE 89 N 2.05 -0.29 0.37 4.83 -0.12 -0.61 -5.02 117.98 119.19 4trx s PHE 89 Ca -0.05 0.71 0.08 0.00 -0.05 0.00 0.00 56.93 57.61 4trx s PHE 89 Cb -0.05 0.06 -0.03 0.00 -0.63 0.00 0.00 43.02 42.37 4trx s PHE 89 CO -0.16 -0.18 0.28 -1.54 -0.05 0.00 0.00 175.22 173.56 4trx s SER 90 N 0.78 5.00 0.00 1.98 1.04 -1.26 -2.17 113.70 119.07 4trx s SER 90 Ca -0.05 -0.69 0.00 0.00 0.48 0.00 0.00 55.95 55.69 4trx s SER 90 Cb -0.07 -0.74 0.00 0.00 0.10 0.00 0.00 66.02 65.31 4trx s SER 90 CO -0.05 -0.46 0.00 0.61 0.98 0.00 0.00 173.24 174.32 4trx n GLY 91 N -1.37 3.69 0.74 7.32 0.00 -1.10 -4.80 105.19 109.66 4trx n GLY 91 Ca -0.00 -1.68 0.00 0.00 0.00 0.00 0.00 46.02 44.34 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 -1.26 1.95 -2.62 4.61 0.00 -1.26 -4.71 120.51 117.21 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 0.25 6.35 -0.15 0.00 3.04 -1.26 -4.83 114.94 118.33 4trx s ASN 93 Ca 0.00 -0.22 0.06 0.00 0.04 0.00 0.00 52.86 52.75 4trx s ASN 93 Cb 0.00 -2.50 -0.23 0.00 -1.54 0.00 0.00 41.25 36.98 4trx s ASN 93 CO 0.00 -1.43 0.23 2.29 -3.04 0.00 0.00 177.10 175.15 4trx n LYS 94 N 8.13 0.68 0.31 0.43 2.85 -1.26 -4.08 118.16 125.23 4trx n LYS 94 Ca 0.04 0.18 0.18 0.00 -1.05 0.00 0.00 58.31 57.66 4trx n LYS 94 Cb 0.48 -1.64 1.03 0.00 -0.65 0.00 0.00 35.03 34.26 4trx n LYS 94 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 177.40 178.28 4trx h GLU 95 N 0.02 0.00 -0.00 -1.58 5.08 -2.00 -0.84 114.58 115.26 4trx h GLU 95 Ca -0.46 0.00 -0.17 0.00 -1.00 0.00 0.00 59.36 57.73 4trx h GLU 95 Cb 2.05 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 31.28 4trx h GLU 95 CO 0.03 0.01 -0.80 -0.22 -1.00 0.00 0.00 179.01 177.03 4trx h LYS 96 N 0.00 0.08 -0.51 2.33 3.64 -1.98 -3.30 116.57 116.84 4trx h LYS 96 Ca -0.00 -0.08 0.08 0.00 -1.27 0.00 0.00 60.65 59.38 4trx h LYS 96 Cb 0.03 0.02 -0.10 0.00 -0.41 0.00 0.00 32.23 31.78 4trx h LYS 96 CO 0.00 0.83 -0.45 -0.07 -2.27 0.00 0.00 179.45 177.49 4trx h LEU 97 N 0.05 -1.52 0.00 5.20 3.38 -1.32 0.22 115.31 121.32 4trx h LEU 97 Ca -0.02 0.24 0.00 0.00 0.09 0.00 0.00 57.88 58.19 4trx h LEU 97 Cb 1.40 0.67 0.00 0.00 0.09 0.00 0.00 40.66 42.82 4trx h LEU 97 CO 0.11 -0.35 0.00 1.21 0.09 0.00 0.00 178.44 179.50 4trx n GLU 98 N -5.40 0.00 -0.33 1.13 2.13 -1.24 0.39 120.64 117.31 4trx n GLU 98 Ca 0.00 0.62 0.19 0.00 0.66 0.00 0.00 57.16 58.64 4trx n GLU 98 Cb 0.35 -1.24 0.40 0.00 0.27 0.00 0.00 31.44 31.22 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 -1.63 1.77 -0.93 4.31 0.00 -1.67 0.61 119.26 121.72 4trx h ALA 99 Ca 0.00 0.17 0.01 0.00 0.00 0.00 0.00 54.91 55.08 4trx h ALA 99 Cb 0.00 0.12 -0.05 0.00 0.00 0.00 0.00 17.79 17.86 4trx h ALA 99 CO 0.00 -0.42 0.60 1.15 0.00 0.00 0.00 179.25 180.58 4trx h THR 100 N 0.42 1.24 -0.45 0.00 2.02 0.97 -1.66 112.91 115.46 4trx h THR 100 Ca 0.66 -0.47 -0.03 0.00 0.77 0.00 0.00 66.41 67.35 4trx h THR 100 Cb 1.38 -0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 67.66 4trx h THR 100 CO -0.55 0.24 0.16 0.40 0.37 0.00 0.00 175.52 176.14 4trx h ILE 101 N 1.27 1.21 0.00 3.11 2.04 0.51 0.11 117.51 125.76 4trx h ILE 101 Ca 0.34 -0.68 0.00 0.00 1.00 0.00 0.00 64.86 65.52 4trx h ILE 101 Cb -0.12 0.81 0.00 0.00 -0.74 0.00 0.00 36.82 36.77 4trx h ILE 101 CO -0.07 0.25 0.00 -3.20 0.00 0.00 0.00 178.15 175.13 4trx n ASN 102 N -4.57 0.29 -0.03 1.72 5.15 -0.53 -0.32 115.26 116.96 4trx n ASN 102 Ca 0.01 0.63 -0.14 0.00 -0.60 0.00 0.00 54.58 54.48 4trx n ASN 102 Cb 0.17 -0.67 -0.11 0.00 -0.53 0.00 0.00 39.78 38.64 4trx n ASN 102 CO 0.00 0.00 0.00 -0.08 1.40 0.00 0.00 177.26 178.58 4trx h GLU 103 N 0.00 0.12 -0.05 1.20 4.81 0.11 -3.33 114.58 117.44 4trx h GLU 103 Ca 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 59.36 59.12 4trx h GLU 103 Cb 0.02 0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.42 4trx h GLU 103 CO 0.00 0.80 0.00 1.28 -0.73 0.00 0.00 179.01 180.36 4trx n LEU 104 N -4.62 2.81 0.00 1.64 4.77 -0.73 -5.12 117.00 115.75 4trx n LEU 104 Ca -0.09 -1.04 0.00 0.00 -0.03 0.00 0.00 56.01 54.85 4trx n LEU 104 Cb 0.42 -0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.49 4trx n LEU 104 CO 0.37 0.49 0.22 0.55 -1.33 0.00 0.00 177.39 177.69