#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 0.03 -3.65 1.12 0.31 -1.26 -4.81 118.33 110.08 4trx n VAL 2 Ca 0.00 -0.01 -0.23 0.00 -0.01 0.00 0.00 64.34 64.10 4trx n VAL 2 Cb 0.00 -0.80 -0.02 0.00 -0.91 0.00 0.00 33.84 32.11 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 0.81 3.47 0.04 5.55 2.20 0.03 -4.92 119.74 126.92 4trx s LYS 3 Ca 0.87 -0.52 0.09 0.00 -0.36 0.00 0.00 55.97 56.05 4trx s LYS 3 Cb -1.00 -2.77 -0.03 0.00 -1.51 0.00 0.00 37.83 32.53 4trx s LYS 3 CO 0.50 0.28 -0.26 -1.14 -0.36 0.00 0.00 175.35 174.36 4trx s GLN 4 N -4.15 1.80 0.47 4.03 0.74 -1.26 0.20 119.66 121.49 4trx s GLN 4 Ca 0.37 -1.10 0.07 0.00 0.05 0.00 0.00 55.36 54.75 4trx s GLN 4 Cb -0.09 -1.97 0.00 0.00 1.10 0.00 0.00 33.01 32.05 4trx s GLN 4 CO 0.33 0.51 0.39 0.42 -0.55 0.00 0.00 175.29 176.39 4trx s ILE 5 N -0.80 2.25 0.00 -2.34 -1.09 -1.17 -4.94 121.20 113.11 4trx s ILE 5 Ca 0.12 -1.41 0.00 0.00 -2.23 0.00 0.00 60.65 57.13 4trx s ILE 5 Cb -0.10 -2.66 0.00 0.00 -1.58 0.00 0.00 42.46 38.12 4trx s ILE 5 CO 0.02 0.00 0.00 -1.84 -1.23 0.00 0.00 174.94 171.89 4trx n GLU 6 N -1.63 0.00 -4.27 2.79 -0.00 -1.26 -4.70 120.64 111.57 4trx n GLU 6 Ca 0.02 0.00 -0.17 0.00 -0.00 0.00 0.00 57.16 57.01 4trx n GLU 6 Cb 0.63 -0.43 -0.09 0.00 -0.00 0.00 0.00 31.44 31.55 4trx n GLU 6 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.13 175.59 4trx s SER 7 N -2.00 1.26 -0.04 -1.84 1.04 -1.26 -4.15 113.70 106.72 4trx s SER 7 Ca 0.00 -1.63 -0.23 0.00 0.48 0.00 0.00 55.95 54.57 4trx s SER 7 Cb 0.00 0.48 -0.24 0.00 0.10 0.00 0.00 66.02 66.37 4trx s SER 7 CO 0.00 -0.97 1.04 0.50 0.98 0.00 0.00 173.24 174.79 4trx h LYS 8 N 2.27 0.25 -1.02 4.02 3.64 -1.93 -2.21 116.57 121.59 4trx h LYS 8 Ca -0.29 -0.27 0.25 0.00 -1.27 0.00 0.00 60.65 59.07 4trx h LYS 8 Cb 1.24 0.08 -0.09 0.00 -0.41 0.00 0.00 32.23 33.05 4trx h LYS 8 CO 0.44 0.99 0.66 1.15 -2.27 0.00 0.00 179.45 180.42 4trx h THR 9 N -0.38 0.55 -0.00 1.00 2.02 -2.01 0.57 112.91 114.66 4trx h THR 9 Ca -0.05 -0.14 -0.02 0.00 0.77 0.00 0.00 66.41 66.98 4trx h THR 9 Cb 1.13 0.12 0.00 0.00 -1.74 0.00 0.00 68.15 67.66 4trx h THR 9 CO 0.07 0.07 -0.06 0.00 0.37 0.00 0.00 175.52 175.98 4trx h ALA 10 N 1.61 0.01 -1.23 6.16 0.00 -1.97 -3.09 119.26 120.75 4trx h ALA 10 Ca 0.57 -0.39 0.36 0.00 0.00 0.00 0.00 54.91 55.44 4trx h ALA 10 Cb 1.45 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 19.19 4trx h ALA 10 CO -0.27 -0.08 1.11 0.35 0.00 0.00 0.00 179.25 180.36 4trx h PHE 11 N -0.68 0.00 0.01 0.00 3.57 -0.25 0.78 116.94 120.36 4trx h PHE 11 Ca -0.01 0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.42 4trx h PHE 11 Cb 0.80 0.00 0.01 0.00 2.79 0.00 0.00 35.95 39.55 4trx h PHE 11 CO 0.19 0.00 -0.28 1.96 -2.23 0.00 0.00 178.31 177.94 4trx h GLN 12 N 0.00 0.18 -0.68 1.11 1.08 -1.31 -3.21 115.11 112.28 4trx h GLN 12 Ca 0.59 -0.20 0.01 0.00 -1.45 0.00 0.00 58.65 57.60 4trx h GLN 12 Cb 2.79 0.06 -0.04 0.00 -0.05 0.00 0.00 27.48 30.25 4trx h GLN 12 CO -0.01 0.95 0.44 0.93 -0.95 0.00 0.00 178.83 180.20 4trx h GLU 13 N -0.50 0.87 -0.24 1.46 5.08 0.54 -2.16 114.58 119.62 4trx h GLU 13 Ca -0.04 -0.05 0.06 0.00 -1.00 0.00 0.00 59.36 58.33 4trx h GLU 13 Cb 1.05 -0.20 -0.06 0.00 0.50 0.00 0.00 28.75 30.05 4trx h GLU 13 CO 0.06 0.57 -0.13 0.00 -1.00 0.00 0.00 179.01 178.51 4trx h ALA 14 N 1.26 0.07 0.00 3.43 0.00 -1.36 0.74 119.26 123.40 4trx h ALA 14 Ca 0.26 0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.26 4trx h ALA 14 Cb -0.07 0.30 0.00 0.00 0.00 0.00 0.00 17.79 18.02 4trx h ALA 14 CO -0.07 -0.54 0.00 1.28 0.00 0.00 0.00 179.25 179.92 4trx n LEU 15 N -5.29 0.00 -0.03 0.00 4.77 -1.00 -1.37 117.00 114.08 4trx n LEU 15 Ca -0.01 0.30 -0.04 0.00 -0.03 0.00 0.00 56.01 56.24 4trx n LEU 15 Cb 0.21 -0.30 -0.13 0.00 -2.33 0.00 0.00 43.42 40.87 4trx n LEU 15 CO 0.19 -0.19 -0.68 -0.67 -1.33 0.00 0.00 177.39 174.71 4trx n ASP 16 N -1.30 0.47 -0.97 -1.43 -0.08 0.24 -4.10 116.55 109.38 4trx n ASP 16 Ca 0.05 0.21 0.09 0.00 -1.51 0.00 0.00 54.79 53.64 4trx n ASP 16 Cb 0.09 0.62 0.20 0.00 2.34 0.00 0.00 41.12 44.38 4trx n ASP 16 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 4trx n ALA 17 N -2.53 2.36 1.46 -1.67 0.00 -0.01 -4.25 120.51 115.88 4trx n ALA 17 Ca -0.18 -1.04 0.14 0.00 0.00 0.00 0.00 53.44 52.36 4trx n ALA 17 Cb 0.95 -0.70 0.51 0.00 0.00 0.00 0.00 19.45 20.21 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 1.16 2.68 -0.23 0.00 0.00 -0.47 -5.00 120.51 118.65 4trx n ALA 18 Ca 0.17 -0.42 0.00 0.00 0.00 0.00 0.00 53.44 53.18 4trx n ALA 18 Cb 0.52 -1.17 0.00 0.00 0.00 0.00 0.00 19.45 18.80 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 1.20 1.60 0.00 0.00 0.00 -1.26 -3.95 105.19 102.79 4trx n GLY 19 Ca 0.18 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 46.09 4trx n GLY 19 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 4trx n ASP 20 N 10.21 0.00 -4.13 1.61 -0.08 -1.26 -4.68 116.55 118.22 4trx n ASP 20 Ca 0.00 0.00 -0.35 0.00 -1.51 0.00 0.00 54.79 52.93 4trx n ASP 20 Cb 0.00 0.00 0.07 0.00 2.34 0.00 0.00 41.12 43.53 4trx n ASP 20 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 4trx n LYS 21 N 0.00 -0.11 -1.69 -0.67 5.02 -1.25 -3.84 118.16 115.62 4trx n LYS 21 Ca 0.00 -0.02 -0.44 0.00 -2.02 0.00 0.00 58.31 55.83 4trx n LYS 21 Cb 0.00 -1.26 -0.03 0.00 -0.02 0.00 0.00 35.03 33.72 4trx n LYS 21 CO 0.00 0.00 0.00 -0.11 -0.52 0.00 0.00 177.40 176.77 4trx n LEU 22 N 2.00 3.37 -3.98 -0.35 7.94 -1.26 -4.56 117.00 120.15 4trx n LEU 22 Ca 0.01 1.13 -0.31 0.00 -1.11 0.00 0.00 56.01 55.73 4trx n LEU 22 Cb 0.56 -1.46 -0.15 0.00 0.53 0.00 0.00 43.42 42.89 4trx n LEU 22 CO 0.52 -0.32 -0.40 -0.69 -1.11 0.00 0.00 177.39 175.39 4trx s VAL 23 N 0.12 1.90 0.08 1.96 1.01 0.08 -2.45 120.40 123.10 4trx s VAL 23 Ca 0.69 -1.73 0.00 0.00 0.00 0.00 0.00 61.98 60.94 4trx s VAL 23 Cb -0.62 -2.22 -0.04 0.00 0.00 0.00 0.00 36.38 33.50 4trx s VAL 23 CO 0.47 -0.30 0.23 -0.69 0.00 0.00 0.00 175.10 174.82 4trx s VAL 24 N 1.17 5.37 0.01 2.92 1.01 -1.08 0.23 120.40 130.03 4trx s VAL 24 Ca 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 61.98 61.63 4trx s VAL 24 Cb -0.19 -3.65 -0.02 0.00 0.00 0.00 0.00 36.38 32.52 4trx s VAL 24 CO -0.08 0.10 -0.18 -0.69 0.00 0.00 0.00 175.10 174.25 4trx s VAL 25 N -1.55 1.44 -0.60 2.92 1.01 0.08 -1.37 120.40 122.33 4trx s VAL 25 Ca 0.35 -0.94 -0.05 0.00 0.00 0.00 0.00 61.98 61.34 4trx s VAL 25 Cb -0.13 -1.23 0.15 0.00 0.00 0.00 0.00 36.38 35.18 4trx s VAL 25 CO 0.28 0.27 0.43 -0.62 0.00 0.00 0.00 175.10 175.46 4trx s ASP 26 N -0.79 5.50 -0.82 3.32 2.15 -1.07 -1.71 116.67 123.24 4trx s ASP 26 Ca 0.06 -2.58 -0.26 0.00 0.43 0.00 0.00 52.55 50.21 4trx s ASP 26 Cb -0.08 -1.92 0.03 0.00 -0.30 0.00 0.00 42.92 40.65 4trx s ASP 26 CO 0.00 -0.47 1.40 -0.36 -0.17 0.00 0.00 175.17 175.58 4trx s PHE 27 N 0.35 2.29 0.17 -5.34 0.08 0.87 -2.29 117.98 114.12 4trx s PHE 27 Ca 0.14 -0.21 0.04 0.00 0.12 0.00 0.00 56.93 57.02 4trx s PHE 27 Cb -0.20 -4.59 -0.02 0.00 -0.57 0.00 0.00 43.02 37.64 4trx s PHE 27 CO -0.04 -2.04 0.15 0.45 -0.10 0.00 0.00 175.22 173.64 4trx n SER 28 N 9.65 -0.35 -4.77 1.36 2.88 -0.93 -0.46 113.62 121.00 4trx n SER 28 Ca 0.15 -2.14 -0.36 0.00 -1.33 0.00 0.00 58.87 55.19 4trx n SER 28 Cb 0.50 0.87 -0.08 0.00 -0.75 0.00 0.00 64.21 64.75 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 -2.70 3.57 -0.22 -1.46 0.00 -1.26 -1.72 121.76 117.97 4trx s ALA 29 Ca 0.21 -0.72 0.21 0.00 0.00 0.00 0.00 51.96 51.66 4trx s ALA 29 Cb 0.01 -1.73 -0.02 0.00 0.00 0.00 0.00 23.12 21.38 4trx s ALA 29 CO 0.15 0.59 1.02 0.00 0.00 0.00 0.00 175.76 177.51 4trx h THR 30 N 4.10 0.10 0.05 0.00 1.03 -1.94 -3.38 112.91 112.87 4trx h THR 30 Ca -0.52 -1.20 -0.15 0.00 -0.01 0.00 0.00 66.41 64.53 4trx h THR 30 Cb 1.21 1.62 -0.01 0.00 -1.07 0.00 0.00 68.15 69.90 4trx h THR 30 CO 0.57 0.06 -0.78 4.11 -0.01 0.00 0.00 175.52 179.46 4trx h TRP 31 N 0.00 0.18 -3.05 0.00 5.08 -2.00 -3.47 115.95 112.68 4trx h TRP 31 Ca -0.03 -0.13 -0.50 0.00 1.08 0.00 0.00 58.89 59.31 4trx h TRP 31 Cb 1.12 -0.01 0.22 0.00 -3.00 0.00 0.00 29.16 27.49 4trx h TRP 31 CO 0.00 1.31 -0.72 0.00 -1.28 0.00 0.00 178.44 177.75 4trx n GLY 33 N 1.64 -0.53 0.05 0.00 0.00 -1.26 -4.16 105.19 100.93 4trx n GLY 33 Ca 0.05 -0.08 0.02 0.00 0.00 0.00 0.00 46.02 46.00 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 -3.03 0.03 0.04 1.61 -0.02 -1.26 0.11 135.00 132.48 4trx n PRO 34 Ca -0.04 0.35 -0.13 0.00 -2.02 0.00 0.00 63.50 61.67 4trx n PRO 34 Cb 0.13 -1.87 -0.14 0.00 -0.02 0.00 0.00 33.50 31.61 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 -3.33 2.70 0.09 0.00 4.81 0.31 -4.06 118.16 118.68 4trx n LYS 36 Ca -0.15 -2.37 -0.03 0.00 -0.87 0.00 0.00 58.31 54.89 4trx n LYS 36 Cb 1.03 -1.57 -0.03 0.00 0.02 0.00 0.00 35.03 34.47 4trx n LYS 36 CO 0.00 0.00 0.00 1.98 1.17 0.00 0.00 177.40 180.55 4trx h MET 37 N 3.75 0.00 -0.94 1.64 4.05 -1.41 -3.15 114.93 118.87 4trx h MET 37 Ca 0.00 0.00 -0.33 0.00 -0.28 0.00 0.00 59.70 59.09 4trx h MET 37 Cb 0.96 0.00 -0.20 0.00 -0.80 0.00 0.00 31.60 31.56 4trx h MET 37 CO 0.04 0.80 0.42 -0.89 0.23 0.00 0.00 176.91 177.52 4trx n ILE 38 N -3.37 2.62 0.10 1.77 2.08 -1.26 -4.39 119.36 116.91 4trx n ILE 38 Ca 0.00 -1.42 -0.23 0.00 0.56 0.00 0.00 62.75 61.67 4trx n ILE 38 Cb 0.84 -0.54 -0.15 0.00 -0.75 0.00 0.00 39.64 39.03 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 1.18 0.46 0.00 0.38 3.64 -1.79 -3.12 116.57 117.32 4trx h LYS 39 Ca 0.41 -0.75 0.00 0.00 -1.27 0.00 0.00 60.65 59.04 4trx h LYS 39 Cb 2.32 0.27 0.00 0.00 -0.41 0.00 0.00 32.23 34.41 4trx h LYS 39 CO 0.78 1.35 0.00 -2.30 -2.27 0.00 0.00 179.45 177.01 4trx n PRO 40 N -3.90 0.17 -0.08 1.90 -0.02 -1.26 0.44 135.00 132.25 4trx n PRO 40 Ca -0.15 0.00 -0.14 0.00 -2.02 0.00 0.00 63.50 61.18 4trx n PRO 40 Cb 0.97 -1.42 -0.05 0.00 -0.02 0.00 0.00 33.50 32.98 4trx n PRO 40 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 4trx n PHE 41 N -0.92 0.00 0.08 6.00 3.72 -1.21 -4.12 117.46 121.00 4trx n PHE 41 Ca 0.03 0.00 -0.11 0.00 -0.05 0.00 0.00 57.45 57.32 4trx n PHE 41 Cb 0.02 -0.55 -0.13 0.00 -0.94 0.00 0.00 39.48 37.87 4trx n PHE 41 CO 0.00 0.00 0.00 0.35 -0.05 0.00 0.00 176.76 177.06 4trx h PHE 42 N -0.73 0.24 -0.00 1.38 3.57 -1.43 -3.21 116.94 116.75 4trx h PHE 42 Ca -0.26 -0.17 0.00 0.00 3.53 0.00 0.00 57.97 61.06 4trx h PHE 42 Cb 1.10 -0.01 0.00 0.00 2.79 0.00 0.00 35.95 39.83 4trx h PHE 42 CO -0.19 1.15 -0.04 1.58 -2.23 0.00 0.00 178.31 178.58 4trx n HIS 43 N -3.42 0.00 0.23 0.41 -0.00 0.17 -3.17 115.22 109.44 4trx n HIS 43 Ca -0.05 0.00 0.12 0.00 0.46 0.00 0.00 57.72 58.24 4trx n HIS 43 Cb 0.99 -0.44 0.07 0.00 -0.12 0.00 0.00 29.99 30.49 4trx n HIS 43 CO 0.00 0.00 0.00 0.77 0.46 0.00 0.00 176.34 177.57 4trx h SER 44 N 0.02 0.00 0.50 0.26 0.02 -1.62 -3.26 113.55 109.46 4trx h SER 44 Ca 0.00 -0.05 0.00 0.00 -0.84 0.00 0.00 61.79 60.90 4trx h SER 44 Cb 0.46 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.00 4trx h SER 44 CO 0.00 0.02 0.00 0.18 -1.14 0.00 0.00 176.83 175.89 4trx n LEU 45 N -2.61 0.00 0.28 5.07 4.77 -1.19 -3.06 117.00 120.26 4trx n LEU 45 Ca 0.01 0.35 0.13 0.00 -0.03 0.00 0.00 56.01 56.47 4trx n LEU 45 Cb 0.52 -0.35 0.81 0.00 -2.33 0.00 0.00 43.42 42.07 4trx n LEU 45 CO 0.38 -0.10 1.08 -1.28 -1.33 0.00 0.00 177.39 176.14 4trx h SER 46 N 0.00 0.00 0.00 -1.43 0.87 -1.75 -1.91 113.55 109.34 4trx h SER 46 Ca 0.00 0.00 -0.37 0.00 -1.23 0.00 0.00 61.79 60.19 4trx h SER 46 Cb 0.25 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 62.15 4trx h SER 46 CO 0.00 0.03 -2.33 -0.62 -0.53 0.00 0.00 176.83 173.38 4trx n GLU 47 N -4.00 0.55 0.23 2.24 -0.58 -1.17 -4.17 120.64 113.73 4trx n GLU 47 Ca -0.03 0.17 -0.09 0.00 -0.42 0.00 0.00 57.16 56.79 4trx n GLU 47 Cb 0.11 -1.43 -0.04 0.00 -0.57 0.00 0.00 31.44 29.52 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 -0.33 -0.56 -5.87 3.49 1.63 -1.63 -3.35 116.57 109.96 4trx h LYS 48 Ca -0.55 0.04 -0.62 0.00 -0.85 0.00 0.00 60.65 58.66 4trx h LYS 48 Cb 1.70 0.13 -0.12 0.00 -0.60 0.00 0.00 32.23 33.34 4trx h LYS 48 CO -0.19 -0.38 1.38 0.71 -3.45 0.00 0.00 179.45 177.52 4trx s TYR 49 N -4.09 2.67 -0.31 1.91 2.02 -0.72 -4.74 117.35 114.08 4trx s TYR 49 Ca -0.09 -0.99 0.23 0.00 -0.37 0.00 0.00 57.07 55.85 4trx s TYR 49 Cb 0.01 -4.61 0.11 0.00 -0.40 0.00 0.00 41.96 37.07 4trx s TYR 49 CO 0.26 -1.84 1.21 0.66 -1.57 0.00 0.00 175.55 174.26 4trx h SER 50 N 9.52 0.00 1.45 2.29 4.64 -1.80 -3.26 113.55 126.39 4trx h SER 50 Ca 0.20 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.51 4trx h SER 50 Cb 1.01 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.10 4trx h SER 50 CO 1.36 0.01 0.00 -1.13 -0.87 0.00 0.00 176.83 176.20 4trx h ASN 51 N 0.00 0.00 -3.64 4.97 -0.73 -1.94 -3.44 115.58 110.80 4trx h ASN 51 Ca 0.00 0.00 -0.68 0.00 1.87 0.00 0.00 56.30 57.49 4trx h ASN 51 Cb 0.99 0.00 -0.18 0.00 0.27 0.00 0.00 38.32 39.39 4trx h ASN 51 CO 0.00 0.00 -0.69 -0.69 -0.37 0.00 0.00 177.43 175.68 4trx s VAL 52 N -3.13 3.71 0.05 2.57 1.01 -1.23 -4.63 120.40 118.74 4trx s VAL 52 Ca 0.10 -0.55 -0.08 0.00 0.00 0.00 0.00 61.98 61.44 4trx s VAL 52 Cb 0.11 -2.55 -0.05 0.00 0.00 0.00 0.00 36.38 33.90 4trx s VAL 52 CO 0.58 0.54 0.34 -0.63 0.00 0.00 0.00 175.10 175.93 4trx s ILE 53 N -0.87 5.19 -0.08 2.22 1.01 -1.02 -4.93 121.20 122.72 4trx s ILE 53 Ca 0.14 0.31 0.03 0.00 0.00 0.00 0.00 60.65 61.12 4trx s ILE 53 Cb -0.11 -3.61 0.01 0.00 0.01 0.00 0.00 42.46 38.76 4trx s ILE 53 CO 0.03 0.32 -0.15 -0.36 0.00 0.00 0.00 174.94 174.79 4trx s PHE 54 N -1.35 1.72 0.47 3.97 0.08 -1.26 -2.62 117.98 118.99 4trx s PHE 54 Ca 0.30 -0.67 0.06 0.00 0.12 0.00 0.00 56.93 56.75 4trx s PHE 54 Cb -0.14 -1.23 -0.01 0.00 -0.57 0.00 0.00 43.02 41.08 4trx s PHE 54 CO 0.17 -0.32 0.31 -0.51 -0.10 0.00 0.00 175.22 174.77 4trx s LEU 55 N 0.63 2.98 -0.27 -0.37 1.02 -0.47 -0.79 118.68 121.41 4trx s LEU 55 Ca -0.15 -1.09 -0.01 0.00 0.02 0.00 0.00 54.13 52.91 4trx s LEU 55 Cb -0.16 -1.46 0.15 0.00 0.02 0.00 0.00 46.19 44.74 4trx s LEU 55 CO 0.04 -0.81 0.42 -0.70 0.02 0.00 0.00 176.35 175.32 4trx s GLU 56 N -4.11 0.40 -0.01 1.70 2.12 0.13 -2.61 118.70 116.31 4trx s GLU 56 Ca 0.38 0.47 -0.03 0.00 0.36 0.00 0.00 54.97 56.16 4trx s GLU 56 Cb -0.00 -0.28 -0.04 0.00 0.26 0.00 0.00 34.13 34.07 4trx s GLU 56 CO 0.22 -0.77 0.18 0.08 -0.54 0.00 0.00 175.26 174.43 4trx s VAL 57 N 2.59 5.42 -0.25 3.70 1.01 -0.97 -3.07 120.40 128.84 4trx s VAL 57 Ca 0.13 -0.15 -0.07 0.00 0.00 0.00 0.00 61.98 61.88 4trx s VAL 57 Cb -0.14 -3.53 -0.03 0.00 0.00 0.00 0.00 36.38 32.68 4trx s VAL 57 CO -0.21 0.34 0.07 -0.62 0.00 0.00 0.00 175.10 174.68 4trx s ASP 58 N -1.90 5.14 0.00 3.32 2.15 -1.26 -2.19 116.67 121.94 4trx s ASP 58 Ca 0.27 -0.24 -0.04 0.00 0.43 0.00 0.00 52.55 52.96 4trx s ASP 58 Cb -0.13 -1.92 -0.18 0.00 -0.30 0.00 0.00 42.92 40.39 4trx s ASP 58 CO 0.18 -0.05 2.87 1.33 -0.17 0.00 0.00 175.17 179.33 4trx n VAL 59 N 4.92 2.40 0.00 1.11 0.24 -0.70 -2.28 118.33 124.02 4trx n VAL 59 Ca -0.16 -1.09 0.00 0.00 -2.04 0.00 0.00 64.34 61.05 4trx n VAL 59 Cb 0.51 -1.81 0.00 0.00 -1.47 0.00 0.00 33.84 31.07 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 2.32 0.00 -0.03 -1.34 2.03 -1.26 -4.75 116.55 113.51 4trx n ASP 60 Ca 0.28 0.00 0.07 0.00 0.52 0.00 0.00 54.79 55.66 4trx n ASP 60 Cb 0.71 0.02 -0.08 0.00 -0.72 0.00 0.00 41.12 41.06 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 -1.91 0.78 -0.89 1.67 2.03 -1.21 -4.45 116.55 112.59 4trx n ASP 61 Ca 0.00 -0.89 0.05 0.00 0.52 0.00 0.00 54.79 54.47 4trx n ASP 61 Cb 0.00 0.95 0.14 0.00 -0.72 0.00 0.00 41.12 41.49 4trx n ASP 61 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 4trx h GLN 63 N 0.95 0.00 -0.06 0.00 4.20 -1.78 0.34 115.11 118.76 4trx h GLN 63 Ca -0.08 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.62 4trx h GLN 63 Cb 1.31 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 29.09 4trx h GLN 63 CO 0.03 0.00 -0.00 0.38 -0.67 0.00 0.00 178.83 178.57 4trx h ASP 64 N 0.00 0.10 -0.32 1.46 2.03 -1.92 0.02 116.42 117.80 4trx h ASP 64 Ca 0.00 -0.32 -0.04 0.00 -0.73 0.00 0.00 57.03 55.94 4trx h ASP 64 Cb 1.06 -0.03 -0.01 0.00 -0.83 0.00 0.00 39.33 39.52 4trx h ASP 64 CO 0.00 0.40 0.05 0.58 -1.03 0.00 0.00 179.24 179.24 4trx h VAL 65 N -0.19 1.24 -0.27 4.15 2.07 -0.67 -2.24 116.25 120.34 4trx h VAL 65 Ca 0.02 -0.83 0.03 0.00 0.82 0.00 0.00 66.70 66.73 4trx h VAL 65 Cb 0.35 1.17 -0.03 0.00 -1.52 0.00 0.00 31.29 31.25 4trx h VAL 65 CO 0.00 0.27 0.09 0.00 0.02 0.00 0.00 177.57 177.96 4trx h ALA 66 N 0.88 0.31 0.00 1.67 0.00 -1.47 0.22 119.26 120.87 4trx h ALA 66 Ca 0.10 0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.04 4trx h ALA 66 Cb 0.36 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.16 4trx h ALA 66 CO 0.01 -0.31 0.00 1.03 0.00 0.00 0.00 179.25 179.97 4trx h SER 67 N 0.22 0.00 -0.24 0.00 0.87 -0.83 -0.47 113.55 113.09 4trx h SER 67 Ca 0.12 0.00 -0.17 0.00 -1.23 0.00 0.00 61.79 60.51 4trx h SER 67 Cb 0.09 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.05 4trx h SER 67 CO -0.12 0.00 -0.50 -0.08 -0.53 0.00 0.00 176.83 175.60 4trx h GLU 68 N 0.00 0.77 -0.00 2.24 4.22 0.06 -2.69 114.58 119.17 4trx h GLU 68 Ca 0.00 -0.50 0.00 0.00 0.08 0.00 0.00 59.36 58.94 4trx h GLU 68 Cb 0.02 0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.33 4trx h GLU 68 CO 0.00 1.13 -0.07 0.00 -2.18 0.00 0.00 179.01 177.89 4trx n GLU 70 N -0.87 -7.11 -1.85 0.00 0.00 -0.73 -4.97 120.64 105.11 4trx n GLU 70 Ca 0.17 0.79 -0.31 0.00 0.00 0.00 0.00 57.16 57.81 4trx n GLU 70 Cb 0.25 -5.79 0.03 0.00 0.00 0.00 0.00 31.44 25.93 4trx n GLU 70 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.13 177.21 4trx s VAL 71 N -3.35 4.18 0.00 6.31 1.01 -1.17 -4.99 120.40 122.39 4trx s VAL 71 Ca 0.39 0.71 0.03 0.00 0.00 0.00 0.00 61.98 63.11 4trx s VAL 71 Cb -0.18 -3.68 0.05 0.00 0.00 0.00 0.00 36.38 32.57 4trx s VAL 71 CO 0.75 -0.92 0.91 0.29 0.00 0.00 0.00 175.10 176.12 4trx n LYS 72 N -2.88 0.00 -3.63 2.72 5.02 -1.26 -4.90 118.16 113.23 4trx n LYS 72 Ca 0.06 -0.90 -0.05 0.00 -2.02 0.00 0.00 58.31 55.41 4trx n LYS 72 Cb 0.55 -0.29 -0.06 0.00 -0.02 0.00 0.00 35.03 35.22 4trx n LYS 72 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 4trx s THR 74 N -0.40 2.16 0.41 0.00 -4.23 -1.26 -4.07 115.64 108.25 4trx s THR 74 Ca 0.05 -2.04 -0.23 0.00 -1.18 0.00 0.00 61.69 58.30 4trx s THR 74 Cb -0.03 -2.04 -0.10 0.00 1.34 0.00 0.00 72.50 71.67 4trx s THR 74 CO -0.09 -0.23 0.99 -2.16 -0.54 0.00 0.00 174.62 172.59 4trx s PRO 75 N -2.84 4.20 -0.10 3.99 0.04 -1.26 -4.94 135.00 134.09 4trx s PRO 75 Ca 0.20 1.30 0.02 0.00 0.04 0.00 0.00 61.00 62.56 4trx s PRO 75 Cb -0.07 -2.37 0.01 0.00 0.04 0.00 0.00 34.50 32.11 4trx s PRO 75 CO 0.09 -0.07 -0.16 0.99 0.04 0.00 0.00 177.00 177.89 4trx s THR 76 N -1.90 1.56 -0.18 1.26 2.01 0.40 -2.66 115.64 116.12 4trx s THR 76 Ca 0.60 -0.69 -0.09 0.00 0.31 0.00 0.00 61.69 61.82 4trx s THR 76 Cb -0.15 -1.41 -0.05 0.00 0.01 0.00 0.00 72.50 70.90 4trx s THR 76 CO 0.20 0.45 0.10 -0.36 -0.69 0.00 0.00 174.62 174.32 4trx s PHE 77 N 0.85 3.36 0.10 4.92 0.08 -0.96 -0.09 117.98 126.25 4trx s PHE 77 Ca -0.09 0.25 0.08 0.00 0.12 0.00 0.00 56.93 57.29 4trx s PHE 77 Cb -0.15 -2.10 -0.03 0.00 -0.57 0.00 0.00 43.02 40.16 4trx s PHE 77 CO 0.00 0.28 -0.21 -0.65 -0.10 0.00 0.00 175.22 174.55 4trx s GLN 78 N 0.22 1.14 -0.14 0.44 -1.52 -0.70 -1.58 119.66 117.52 4trx s GLN 78 Ca 0.07 -1.14 0.00 0.00 -1.95 0.00 0.00 55.36 52.33 4trx s GLN 78 Cb -0.12 -1.39 -0.01 0.00 -0.22 0.00 0.00 33.01 31.27 4trx s GLN 78 CO -0.01 0.33 -0.14 -0.06 -0.25 0.00 0.00 175.29 175.16 4trx s PHE 79 N -1.14 2.80 0.03 0.91 0.40 0.16 -0.74 117.98 120.40 4trx s PHE 79 Ca 0.06 -0.83 0.06 0.00 -0.60 0.00 0.00 56.93 55.63 4trx s PHE 79 Cb -0.10 -1.87 -0.02 0.00 0.51 0.00 0.00 43.02 41.54 4trx s PHE 79 CO 0.04 -0.34 -0.18 -0.06 0.70 0.00 0.00 175.22 175.38 4trx s PHE 80 N 0.59 1.57 -0.05 0.36 0.08 0.13 -1.67 117.98 118.99 4trx s PHE 80 Ca -0.08 -0.35 0.00 0.00 0.12 0.00 0.00 56.93 56.62 4trx s PHE 80 Cb -0.16 -0.95 0.02 0.00 -0.57 0.00 0.00 43.02 41.37 4trx s PHE 80 CO 0.03 0.05 -0.03 0.21 -0.10 0.00 0.00 175.22 175.39 4trx s LYS 81 N -1.02 0.72 -0.26 0.44 2.47 0.59 -0.74 119.74 121.95 4trx s LYS 81 Ca 0.05 -0.04 0.00 0.00 -1.56 0.00 0.00 55.97 54.42 4trx s LYS 81 Cb -0.08 -0.83 0.00 0.00 -1.46 0.00 0.00 37.83 35.46 4trx s LYS 81 CO 0.01 -0.14 0.00 1.17 0.16 0.00 0.00 175.35 176.56 4trx n LYS 82 N 4.30 -1.86 -0.24 4.03 4.81 -1.25 0.10 118.16 128.05 4trx n LYS 82 Ca -0.21 0.39 0.00 0.00 -0.87 0.00 0.00 58.31 57.61 4trx n LYS 82 Cb 0.51 -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 1.17 0.00 0.00 177.40 178.98 4trx n GLY 83 N 0.44 1.65 2.79 3.14 0.00 -1.26 -4.99 105.19 106.96 4trx n GLY 83 Ca -0.02 -0.12 -0.20 0.00 0.00 0.00 0.00 46.02 45.67 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 -1.22 0.46 0.41 1.61 -0.21 0.28 -5.13 119.66 115.87 4trx s GLN 84 Ca 0.00 0.10 -0.27 0.00 0.02 0.00 0.00 55.36 55.22 4trx s GLN 84 Cb 0.00 -0.75 -0.09 0.00 1.00 0.00 0.00 33.01 33.17 4trx s GLN 84 CO 0.00 -0.22 1.41 0.21 -2.12 0.00 0.00 175.29 174.56 4trx s LYS 85 N 1.56 3.94 0.00 2.91 2.20 -1.26 -0.30 119.74 128.78 4trx s LYS 85 Ca -0.02 2.39 0.00 0.00 -0.36 0.00 0.00 55.97 57.98 4trx s LYS 85 Cb -0.13 -2.81 0.00 0.00 -1.51 0.00 0.00 37.83 33.38 4trx s LYS 85 CO -0.03 -0.60 0.00 1.33 -0.36 0.00 0.00 175.35 175.69 4trx n VAL 86 N 0.16 0.00 -3.74 4.02 0.24 -0.67 -4.87 118.33 113.48 4trx n VAL 86 Ca 0.03 0.00 -0.12 0.00 -2.04 0.00 0.00 64.34 62.21 4trx n VAL 86 Cb 0.41 -0.12 -0.07 0.00 -1.47 0.00 0.00 33.84 32.59 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 -1.15 -0.16 -0.29 7.63 0.00 -1.23 -5.02 107.32 107.10 4trx s GLY 87 Ca 0.00 0.13 -0.14 0.00 0.00 0.00 0.00 44.72 44.71 4trx s GLY 87 CO 0.00 -0.09 0.85 -1.83 0.00 0.00 0.00 173.10 172.03 4trx s GLU 88 N -2.31 0.46 -0.11 2.90 -1.05 -1.26 0.38 118.70 117.71 4trx s GLU 88 Ca -0.07 0.99 -0.08 0.00 -0.15 0.00 0.00 54.97 55.66 4trx s GLU 88 Cb -0.02 0.43 0.03 0.00 -0.44 0.00 0.00 34.13 34.14 4trx s GLU 88 CO -0.02 -0.13 0.27 -0.59 0.95 0.00 0.00 175.26 175.74 4trx s PHE 89 N 2.19 -0.32 0.43 4.83 -0.12 -0.62 -5.02 117.98 119.35 4trx s PHE 89 Ca -0.06 0.77 0.08 0.00 -0.05 0.00 0.00 56.93 57.67 4trx s PHE 89 Cb -0.07 0.10 -0.01 0.00 -0.63 0.00 0.00 43.02 42.41 4trx s PHE 89 CO -0.18 -0.18 0.45 -1.54 -0.05 0.00 0.00 175.22 173.72 4trx s SER 90 N 0.52 5.22 0.00 1.98 1.04 -1.26 -2.26 113.70 118.94 4trx s SER 90 Ca -0.03 -0.67 0.00 0.00 0.48 0.00 0.00 55.95 55.73 4trx s SER 90 Cb -0.05 -0.54 0.00 0.00 0.10 0.00 0.00 66.02 65.54 4trx s SER 90 CO -0.03 -0.72 0.00 0.61 0.98 0.00 0.00 173.24 174.08 4trx n GLY 91 N -1.67 3.66 3.56 7.32 0.00 -1.09 -4.94 105.19 112.04 4trx n GLY 91 Ca 0.05 -1.43 -0.32 0.00 0.00 0.00 0.00 46.02 44.32 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 -0.54 2.02 -0.07 4.61 0.00 -1.26 -4.90 121.76 121.62 4trx s ALA 92 Ca 0.00 -1.76 -0.05 0.00 0.00 0.00 0.00 51.96 50.15 4trx s ALA 92 Cb 0.00 -4.55 0.03 0.00 0.00 0.00 0.00 23.12 18.60 4trx s ALA 92 CO 0.00 -4.40 0.16 1.21 0.00 0.00 0.00 175.76 172.73 4trx s ASN 93 N 6.98 -0.16 -0.23 0.00 3.04 -1.26 -5.06 114.94 118.25 4trx s ASN 93 Ca 0.62 0.34 -0.12 0.00 0.04 0.00 0.00 52.86 53.73 4trx s ASN 93 Cb -0.04 0.29 -0.10 0.00 -1.54 0.00 0.00 41.25 39.86 4trx s ASN 93 CO -0.04 -0.09 -0.31 0.29 -3.04 0.00 0.00 177.10 173.91 4trx n LYS 94 N 3.49 0.50 0.32 0.43 4.01 -1.26 -3.89 118.16 121.76 4trx n LYS 94 Ca -0.18 0.22 0.08 0.00 -0.51 0.00 0.00 58.31 57.92 4trx n LYS 94 Cb 0.56 -1.34 0.42 0.00 -0.51 0.00 0.00 35.03 34.16 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 -0.85 0.00 0.00 1.97 5.08 -2.01 0.23 114.58 119.00 4trx h GLU 95 Ca -0.56 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 57.72 4trx h GLU 95 Cb 1.47 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.71 4trx h GLU 95 CO -0.34 0.00 -0.54 -0.22 -1.00 0.00 0.00 179.01 176.91 4trx h LYS 96 N 0.00 0.00 -0.69 2.33 3.64 -2.00 -3.33 116.57 116.52 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 1.28 0.00 -0.10 0.00 -0.41 0.00 0.00 32.23 33.00 4trx h LYS 96 CO 0.00 0.74 -0.56 -0.07 -2.27 0.00 0.00 179.45 177.29 4trx h LEU 97 N -1.00 -1.98 0.00 5.20 3.38 -0.65 0.44 115.31 120.71 4trx h LEU 97 Ca -0.13 0.28 0.00 0.00 0.09 0.00 0.00 57.88 58.12 4trx h LEU 97 Cb 0.92 0.85 0.00 0.00 0.09 0.00 0.00 40.66 42.52 4trx h LEU 97 CO -0.08 -0.32 0.00 1.21 0.09 0.00 0.00 178.44 179.34 4trx n GLU 98 N -5.32 0.00 -0.32 1.13 2.13 -1.08 -0.02 120.64 117.16 4trx n GLU 98 Ca -0.01 0.72 0.26 0.00 0.66 0.00 0.00 57.16 58.79 4trx n GLU 98 Cb 0.31 -1.37 0.57 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 -1.48 2.47 -0.47 4.31 0.00 -1.58 0.35 119.26 122.86 4trx h ALA 99 Ca 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 54.91 54.90 4trx h ALA 99 Cb 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 4trx h ALA 99 CO 0.00 -0.86 0.11 1.15 0.00 0.00 0.00 179.25 179.65 4trx h THR 100 N 0.28 1.24 -0.72 0.00 2.02 0.18 -2.28 112.91 113.63 4trx h THR 100 Ca 0.59 -0.84 0.03 0.00 0.77 0.00 0.00 66.41 66.96 4trx h THR 100 Cb 1.71 0.89 -0.05 0.00 -1.74 0.00 0.00 68.15 68.96 4trx h THR 100 CO -0.22 0.30 0.45 0.40 0.37 0.00 0.00 175.52 176.81 4trx h ILE 101 N 0.63 1.09 0.00 3.11 2.04 0.34 0.52 117.51 125.25 4trx h ILE 101 Ca 0.15 -0.30 0.00 0.00 1.00 0.00 0.00 64.86 65.71 4trx h ILE 101 Cb 0.33 0.14 0.00 0.00 -0.74 0.00 0.00 36.82 36.55 4trx h ILE 101 CO 0.00 0.16 0.00 -3.20 0.00 0.00 0.00 178.15 175.11 4trx n ASN 102 N -4.66 0.23 -0.03 1.72 5.15 -0.75 0.57 115.26 117.49 4trx n ASN 102 Ca 0.08 0.59 -0.15 0.00 -0.60 0.00 0.00 54.58 54.50 4trx n ASN 102 Cb 0.09 -0.63 -0.12 0.00 -0.53 0.00 0.00 39.78 38.60 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 0.14 -0.02 1.20 4.81 0.61 -3.34 114.58 117.97 4trx h GLU 103 Ca 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 59.36 59.06 4trx h GLU 103 Cb 0.08 0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.52 4trx h GLU 103 CO 0.00 0.96 -0.02 1.28 -0.73 0.00 0.00 179.01 180.50 4trx n LEU 104 N -4.50 2.65 0.00 1.64 4.77 -0.85 -5.12 117.00 115.58 4trx n LEU 104 Ca -0.10 -0.99 0.00 0.00 -0.03 0.00 0.00 56.01 54.89 4trx n LEU 104 Cb 0.53 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.62 4trx n LEU 104 CO 0.39 0.46 0.09 0.55 -1.33 0.00 0.00 177.39 177.54