#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 1.41 -4.51 1.12 0.31 -1.26 -4.83 118.33 110.58 4trx n VAL 2 Ca 0.00 -0.35 -0.34 0.00 -0.01 0.00 0.00 64.34 63.64 4trx n VAL 2 Cb 0.00 -1.15 -0.11 0.00 -0.91 0.00 0.00 33.84 31.67 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 -0.96 3.04 0.02 5.55 2.36 -0.64 -4.91 119.74 124.20 4trx s LYS 3 Ca 0.65 -0.51 -0.09 0.00 -2.55 0.00 0.00 55.97 53.47 4trx s LYS 3 Cb -0.71 -2.72 -0.05 0.00 -1.05 0.00 0.00 37.83 33.29 4trx s LYS 3 CO 0.55 0.57 0.32 -1.14 1.55 0.00 0.00 175.35 177.20 4trx s GLN 4 N -0.53 3.67 0.48 4.03 0.74 -1.26 -0.49 119.66 126.30 4trx s GLN 4 Ca 0.08 0.07 0.07 0.00 0.05 0.00 0.00 55.36 55.64 4trx s GLN 4 Cb -0.12 -3.08 0.03 0.00 1.10 0.00 0.00 33.01 30.94 4trx s GLN 4 CO 0.02 0.64 0.66 0.42 -0.55 0.00 0.00 175.29 176.47 4trx s ILE 5 N -1.28 2.74 0.00 -2.34 -1.09 -1.14 -4.94 121.20 113.15 4trx s ILE 5 Ca 0.28 -0.95 0.00 0.00 -2.23 0.00 0.00 60.65 57.75 4trx s ILE 5 Cb -0.14 -2.79 0.00 0.00 -1.58 0.00 0.00 42.46 37.96 4trx s ILE 5 CO 0.15 0.00 0.23 -1.84 -1.23 0.00 0.00 174.94 172.26 4trx n GLU 6 N -2.02 0.00 -3.71 2.79 0.28 -1.26 -4.63 120.64 112.09 4trx n GLU 6 Ca 0.10 -0.23 0.03 0.00 -0.16 0.00 0.00 57.16 56.90 4trx n GLU 6 Cb 0.60 -0.25 0.00 0.00 1.43 0.00 0.00 31.44 33.21 4trx n GLU 6 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 177.13 175.43 4trx s SER 7 N 0.00 -0.01 -0.03 -1.84 1.04 -1.26 -4.81 113.70 106.79 4trx s SER 7 Ca 0.00 -0.05 -0.22 0.00 0.48 0.00 0.00 55.95 56.15 4trx s SER 7 Cb 0.00 0.05 -0.23 0.00 0.10 0.00 0.00 66.02 65.94 4trx s SER 7 CO 0.00 -0.10 1.06 0.50 0.98 0.00 0.00 173.24 175.68 4trx h LYS 8 N 2.00 0.28 -1.05 4.02 3.11 -1.97 -2.69 116.57 120.26 4trx h LYS 8 Ca -0.29 -0.29 0.28 0.00 -2.81 0.00 0.00 60.65 57.53 4trx h LYS 8 Cb 1.19 0.08 -0.09 0.00 -1.00 0.00 0.00 32.23 32.41 4trx h LYS 8 CO 0.30 0.99 0.68 1.15 -2.81 0.00 0.00 179.45 179.76 4trx h THR 9 N -0.32 0.50 0.31 1.00 2.02 -2.00 -0.72 112.91 113.70 4trx h THR 9 Ca -0.05 -0.13 -0.02 0.00 0.77 0.00 0.00 66.41 66.99 4trx h THR 9 Cb 1.13 0.10 0.00 0.00 -1.74 0.00 0.00 68.15 67.64 4trx h THR 9 CO 0.08 0.07 -0.15 0.00 0.37 0.00 0.00 175.52 175.89 4trx h ALA 10 N 1.62 -0.42 -1.47 6.16 0.00 -1.95 -2.42 119.26 120.78 4trx h ALA 10 Ca 0.60 -0.16 0.44 0.00 0.00 0.00 0.00 54.91 55.79 4trx h ALA 10 Cb 1.57 0.16 -0.09 0.00 0.00 0.00 0.00 17.79 19.43 4trx h ALA 10 CO -0.30 -0.43 1.02 0.35 0.00 0.00 0.00 179.25 179.88 4trx h PHE 11 N -1.02 0.23 0.02 0.00 3.57 -0.84 1.53 116.94 120.43 4trx h PHE 11 Ca -0.04 0.01 -0.24 0.00 3.53 0.00 0.00 57.97 61.23 4trx h PHE 11 Cb 0.46 -0.06 0.01 0.00 2.79 0.00 0.00 35.95 39.15 4trx h PHE 11 CO 0.03 -0.06 -1.00 0.37 -2.23 0.00 0.00 178.31 175.42 4trx h GLN 12 N 0.07 0.47 -0.22 1.11 5.75 -1.12 -3.14 115.11 118.01 4trx h GLN 12 Ca 0.77 -0.53 -0.15 0.00 -0.15 0.00 0.00 58.65 58.59 4trx h GLN 12 Cb 2.77 0.16 0.00 0.00 1.07 0.00 0.00 27.48 31.47 4trx h GLN 12 CO -0.17 1.17 -0.43 0.93 -2.65 0.00 0.00 178.83 177.69 4trx h GLU 13 N 0.25 0.69 -0.53 1.69 4.39 0.25 -2.78 114.58 118.55 4trx h GLU 13 Ca -0.10 -0.44 0.07 0.00 0.34 0.00 0.00 59.36 59.23 4trx h GLU 13 Cb 1.65 0.05 -0.06 0.00 -0.10 0.00 0.00 28.75 30.30 4trx h GLU 13 CO 0.18 1.06 0.20 0.00 -1.16 0.00 0.00 179.01 179.29 4trx h ALA 14 N 0.62 0.66 0.00 3.43 0.00 -0.75 0.52 119.26 123.73 4trx h ALA 14 Ca 0.01 0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.98 4trx h ALA 14 Cb 1.03 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.85 4trx h ALA 14 CO 0.10 -0.19 0.00 1.28 0.00 0.00 0.00 179.25 180.44 4trx n LEU 15 N -4.98 0.34 -0.04 0.00 4.77 -1.19 -0.16 117.00 115.74 4trx n LEU 15 Ca 0.06 0.58 -0.07 0.00 -0.03 0.00 0.00 56.01 56.55 4trx n LEU 15 Cb 0.21 -0.54 -0.14 0.00 -2.33 0.00 0.00 43.42 40.62 4trx n LEU 15 CO 0.25 -0.41 -0.74 -0.67 -1.33 0.00 0.00 177.39 174.49 4trx n ASP 16 N -1.87 0.49 -1.02 -1.43 2.03 0.12 -4.06 116.55 110.81 4trx n ASP 16 Ca 0.03 0.23 0.11 0.00 0.52 0.00 0.00 54.79 55.68 4trx n ASP 16 Cb 0.20 0.49 0.17 0.00 -0.72 0.00 0.00 41.12 41.26 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 -2.59 2.42 1.41 -1.67 0.00 0.14 -4.17 120.51 116.04 4trx n ALA 17 Ca -0.21 -0.90 0.09 0.00 0.00 0.00 0.00 53.44 52.42 4trx n ALA 17 Cb 1.03 -0.79 0.37 0.00 0.00 0.00 0.00 19.45 20.07 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 1.34 2.53 -0.70 0.00 0.00 0.78 -4.98 120.51 119.47 4trx n ALA 18 Ca 0.17 -0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.19 4trx n ALA 18 Cb 0.57 -1.12 0.00 0.00 0.00 0.00 0.00 19.45 18.90 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 1.01 1.92 0.00 0.00 0.00 -1.26 -3.71 105.19 103.15 4trx n GLY 19 Ca 0.14 0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.31 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 10.88 0.00 -4.05 1.61 -0.08 -1.26 -4.77 116.55 118.88 4trx n ASP 20 Ca 0.00 0.00 -0.36 0.00 -1.51 0.00 0.00 54.79 52.92 4trx n ASP 20 Cb 0.00 0.00 0.05 0.00 2.34 0.00 0.00 41.12 43.51 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 -0.04 -0.02 -1.60 -0.67 5.02 -1.24 -4.21 118.16 115.39 4trx n LYS 21 Ca 0.00 -0.00 -0.37 0.00 -2.02 0.00 0.00 58.31 55.91 4trx n LYS 21 Cb 0.00 -1.08 0.06 0.00 -0.02 0.00 0.00 35.03 33.99 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 3.03 4.03 -3.67 -0.35 7.94 -1.26 -4.68 117.00 122.04 4trx n LEU 22 Ca -0.01 0.78 -0.29 0.00 -1.11 0.00 0.00 56.01 55.38 4trx n LEU 22 Cb 0.56 -1.41 -0.15 0.00 0.53 0.00 0.00 43.42 42.94 4trx n LEU 22 CO 0.53 -1.79 -0.34 -0.69 -1.11 0.00 0.00 177.39 173.99 4trx s VAL 23 N -1.54 0.46 -0.25 1.96 1.01 -0.68 -1.99 120.40 119.37 4trx s VAL 23 Ca 0.77 -0.96 -0.09 0.00 0.00 0.00 0.00 61.98 61.70 4trx s VAL 23 Cb -0.40 -1.27 -0.04 0.00 0.00 0.00 0.00 36.38 34.68 4trx s VAL 23 CO 0.46 -0.57 0.12 -0.69 0.00 0.00 0.00 175.10 174.42 4trx s VAL 24 N 1.84 4.84 0.18 2.92 1.01 -1.04 -0.27 120.40 129.90 4trx s VAL 24 Ca 0.07 0.01 -0.02 0.00 0.00 0.00 0.00 61.98 62.03 4trx s VAL 24 Cb -0.17 -3.27 -0.05 0.00 0.00 0.00 0.00 36.38 32.90 4trx s VAL 24 CO -0.24 0.32 0.39 -0.69 0.00 0.00 0.00 175.10 174.88 4trx s VAL 25 N 1.44 5.19 -0.50 2.92 1.01 0.52 -2.60 120.40 128.37 4trx s VAL 25 Ca 0.06 -0.21 0.03 0.00 0.00 0.00 0.00 61.98 61.87 4trx s VAL 25 Cb -0.15 -3.69 0.13 0.00 0.00 0.00 0.00 36.38 32.67 4trx s VAL 25 CO 0.06 -0.10 0.26 -0.62 0.00 0.00 0.00 175.10 174.70 4trx s ASP 26 N -2.90 4.10 -0.75 3.32 2.15 -0.70 -1.90 116.67 119.98 4trx s ASP 26 Ca 0.40 -2.92 -0.26 0.00 0.43 0.00 0.00 52.55 50.19 4trx s ASP 26 Cb -0.11 -1.44 0.02 0.00 -0.30 0.00 0.00 42.92 41.08 4trx s ASP 26 CO 0.28 -0.24 1.44 -0.36 -0.17 0.00 0.00 175.17 176.11 4trx s PHE 27 N -0.12 2.17 0.10 -5.34 0.08 0.63 -2.26 117.98 113.24 4trx s PHE 27 Ca 0.17 0.04 -0.01 0.00 0.12 0.00 0.00 56.93 57.25 4trx s PHE 27 Cb -0.25 -4.51 0.01 0.00 -0.57 0.00 0.00 43.02 37.70 4trx s PHE 27 CO -0.00 -2.10 0.16 -1.13 -0.10 0.00 0.00 175.22 172.05 4trx n SER 28 N 10.13 -0.44 -4.58 1.36 3.41 -1.00 -0.28 113.62 122.21 4trx n SER 28 Ca 0.11 -1.50 -0.38 0.00 -0.26 0.00 0.00 58.87 56.84 4trx n SER 28 Cb 0.50 0.79 -0.11 0.00 -0.26 0.00 0.00 64.21 65.13 4trx n SER 28 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 4trx s ALA 29 N -1.73 3.53 -2.45 7.33 0.00 -1.26 -2.53 121.76 124.65 4trx s ALA 29 Ca 0.07 -1.09 0.28 0.00 0.00 0.00 0.00 51.96 51.22 4trx s ALA 29 Cb -0.01 -2.54 1.11 0.00 0.00 0.00 0.00 23.12 21.68 4trx s ALA 29 CO 0.05 -0.63 1.77 -2.37 0.00 0.00 0.00 175.76 174.59 4trx n THR 30 N 5.08 0.01 -0.10 0.00 5.66 -1.26 -3.67 114.28 120.00 4trx n THR 30 Ca -0.13 -0.23 -0.18 0.00 -3.05 0.00 0.00 64.05 60.46 4trx n THR 30 Cb 0.51 0.41 -0.08 0.00 -1.55 0.00 0.00 70.33 69.62 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 0.08 0.00 -0.59 1.09 4.27 -1.26 -4.88 117.44 116.15 4trx n TRP 31 Ca 0.19 0.00 -0.27 0.00 -3.89 0.00 0.00 57.50 53.54 4trx n TRP 31 Cb 0.33 -0.76 0.17 0.00 -1.36 0.00 0.00 31.31 29.69 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 2.23 -0.36 0.39 0.00 0.00 -1.26 -3.67 105.19 102.52 4trx n GLY 33 Ca 0.03 0.00 0.17 0.00 0.00 0.00 0.00 46.02 46.22 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 0.00 0.03 1.61 0.11 -1.97 0.13 132.00 131.91 4trx h PRO 34 Ca 0.00 0.00 -0.07 0.00 0.11 0.00 0.00 66.00 66.04 4trx h PRO 34 Cb 0.00 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.11 4trx h PRO 34 CO 0.00 0.00 -0.34 0.00 -0.21 0.00 0.00 178.00 177.45 4trx n LYS 36 N -4.49 1.30 0.06 0.00 4.81 0.23 -3.37 118.16 116.70 4trx n LYS 36 Ca -0.14 -0.42 -0.09 0.00 -0.87 0.00 0.00 58.31 56.79 4trx n LYS 36 Cb 0.57 -1.15 -0.13 0.00 0.02 0.00 0.00 35.03 34.35 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 0.66 0.05 -0.98 1.64 4.05 -0.96 -3.22 114.93 116.17 4trx h MET 37 Ca 0.00 -0.09 -0.27 0.00 -0.28 0.00 0.00 59.70 59.06 4trx h MET 37 Cb 0.22 0.03 -0.16 0.00 -0.80 0.00 0.00 31.60 30.89 4trx h MET 37 CO 0.01 0.97 0.34 -0.89 0.23 0.00 0.00 176.91 177.57 4trx n ILE 38 N -3.34 2.17 0.07 1.77 5.41 -1.22 -4.32 119.36 119.91 4trx n ILE 38 Ca -0.04 -1.04 -0.21 0.00 1.00 0.00 0.00 62.75 62.45 4trx n ILE 38 Cb 0.97 -0.69 -0.15 0.00 -0.71 0.00 0.00 39.64 39.07 4trx n ILE 38 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 176.55 177.05 4trx h LYS 39 N 0.66 0.39 0.00 0.38 3.64 -1.77 -3.21 116.57 116.66 4trx h LYS 39 Ca 0.33 -0.63 0.00 0.00 -1.27 0.00 0.00 60.65 59.08 4trx h LYS 39 Cb 1.99 0.23 0.00 0.00 -0.41 0.00 0.00 32.23 34.04 4trx h LYS 39 CO 0.59 1.29 0.00 -2.30 -2.27 0.00 0.00 179.45 176.76 4trx n PRO 40 N -4.01 0.01 -0.12 1.90 -0.02 -1.26 0.13 135.00 131.62 4trx n PRO 40 Ca -0.14 0.00 -0.23 0.00 -2.02 0.00 0.00 63.50 61.11 4trx n PRO 40 Cb 0.89 -1.47 -0.08 0.00 -0.02 0.00 0.00 33.50 32.83 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 -0.97 0.00 0.05 6.00 3.01 -1.21 -3.87 117.46 120.46 4trx n PHE 41 Ca 0.00 0.00 -0.06 0.00 1.01 0.00 0.00 57.45 58.41 4trx n PHE 41 Cb 0.00 -0.81 -0.10 0.00 -0.01 0.00 0.00 39.48 38.56 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 -0.94 0.00 0.00 1.38 3.57 -1.41 -3.25 116.94 116.30 4trx h PHE 42 Ca -0.48 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.02 4trx h PHE 42 Cb 1.40 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.14 4trx h PHE 42 CO -0.17 0.90 -0.07 1.58 -2.23 0.00 0.00 178.31 178.31 4trx n HIS 43 N -3.21 0.02 0.78 0.41 -0.00 0.34 -3.19 115.22 110.37 4trx n HIS 43 Ca -0.05 0.01 0.12 0.00 0.46 0.00 0.00 57.72 58.26 4trx n HIS 43 Cb 0.93 -0.47 0.21 0.00 -0.12 0.00 0.00 29.99 30.54 4trx n HIS 43 CO 0.00 0.00 0.00 -1.13 0.46 0.00 0.00 176.34 175.67 4trx n SER 44 N -1.52 0.58 -0.03 0.26 3.41 -1.22 -3.60 113.62 111.50 4trx n SER 44 Ca 0.07 -0.07 0.13 0.00 -0.26 0.00 0.00 58.87 58.74 4trx n SER 44 Cb 0.34 0.24 0.47 0.00 -0.26 0.00 0.00 64.21 65.00 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 -1.80 0.33 0.18 1.04 4.77 -1.19 -3.72 117.00 116.59 4trx n LEU 45 Ca 0.04 0.18 -0.14 0.00 -0.03 0.00 0.00 56.01 56.06 4trx n LEU 45 Cb 0.39 -0.32 -0.07 0.00 -2.33 0.00 0.00 43.42 41.09 4trx n LEU 45 CO 0.36 0.07 0.69 -1.28 -1.33 0.00 0.00 177.39 175.90 4trx h SER 46 N 0.16 -0.69 -0.00 -1.43 0.87 -1.73 -1.11 113.55 109.62 4trx h SER 46 Ca 0.00 0.06 -0.03 0.00 -1.23 0.00 0.00 61.79 60.60 4trx h SER 46 Cb 0.47 0.24 0.00 0.00 -0.44 0.00 0.00 62.40 62.67 4trx h SER 46 CO 0.00 -0.37 -0.11 -0.33 -0.53 0.00 0.00 176.83 175.49 4trx h GLU 47 N -0.55 0.08 -0.08 2.24 5.08 -1.83 -3.35 114.58 116.17 4trx h GLU 47 Ca -0.01 -0.08 0.01 0.00 -1.00 0.00 0.00 59.36 58.29 4trx h GLU 47 Cb 0.51 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.76 4trx h GLU 47 CO -0.06 0.85 -0.18 -0.22 -1.00 0.00 0.00 179.01 178.40 4trx h LYS 48 N -0.67 -0.17 -5.29 2.33 1.63 -1.64 -3.26 116.57 109.52 4trx h LYS 48 Ca -0.01 0.01 -0.66 0.00 -0.85 0.00 0.00 60.65 59.13 4trx h LYS 48 Cb 0.89 0.04 -0.16 0.00 -0.60 0.00 0.00 32.23 32.40 4trx h LYS 48 CO 0.02 -0.11 0.88 0.71 -3.45 0.00 0.00 179.45 177.50 4trx s TYR 49 N -3.90 2.93 -1.75 1.91 2.02 -0.42 -4.78 117.35 113.36 4trx s TYR 49 Ca -0.05 -1.13 0.28 0.00 -0.37 0.00 0.00 57.07 55.80 4trx s TYR 49 Cb 0.03 -4.35 0.98 0.00 -0.40 0.00 0.00 41.96 38.22 4trx s TYR 49 CO 0.20 -1.60 1.71 -1.13 -1.57 0.00 0.00 175.55 173.17 4trx n SER 50 N 7.16 0.80 -0.57 2.29 3.41 -1.23 -3.44 113.62 122.05 4trx n SER 50 Ca 0.19 -0.78 0.12 0.00 -0.26 0.00 0.00 58.87 58.15 4trx n SER 50 Cb 0.49 0.04 0.43 0.00 -0.26 0.00 0.00 64.21 64.90 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 -0.74 1.75 -4.06 4.04 2.85 -1.26 -4.85 115.26 112.98 4trx n ASN 51 Ca 0.14 -1.63 -0.18 0.00 -0.11 0.00 0.00 54.58 52.79 4trx n ASN 51 Cb 0.32 -0.05 -0.14 0.00 1.24 0.00 0.00 39.78 41.15 4trx n ASN 51 CO 0.00 0.00 0.00 -0.69 -2.11 0.00 0.00 177.26 174.46 4trx s VAL 52 N -1.90 0.79 -0.05 3.44 1.01 -1.22 -4.45 120.40 118.02 4trx s VAL 52 Ca 0.35 -0.70 -0.14 0.00 0.00 0.00 0.00 61.98 61.49 4trx s VAL 52 Cb 0.20 -0.71 -0.05 0.00 0.00 0.00 0.00 36.38 35.81 4trx s VAL 52 CO 0.30 0.03 0.38 -0.63 0.00 0.00 0.00 175.10 175.18 4trx s ILE 53 N -0.62 5.13 -0.08 2.22 1.01 -0.84 -4.96 121.20 123.06 4trx s ILE 53 Ca 0.00 0.76 0.05 0.00 0.00 0.00 0.00 60.65 61.46 4trx s ILE 53 Cb -0.06 -3.69 -0.01 0.00 0.01 0.00 0.00 42.46 38.71 4trx s ILE 53 CO 0.00 0.53 -0.23 -0.36 0.00 0.00 0.00 174.94 174.88 4trx s PHE 54 N -0.65 2.52 0.21 3.97 0.40 -1.26 -2.49 117.98 120.68 4trx s PHE 54 Ca 0.22 -0.77 0.09 0.00 -0.60 0.00 0.00 56.93 55.87 4trx s PHE 54 Cb -0.16 -1.65 -0.05 0.00 0.51 0.00 0.00 43.02 41.67 4trx s PHE 54 CO 0.11 -0.25 -0.17 -0.51 0.70 0.00 0.00 175.22 175.10 4trx s LEU 55 N -0.01 2.52 -0.20 -0.37 1.02 -1.07 -1.61 118.68 118.96 4trx s LEU 55 Ca -0.08 -0.97 -0.03 0.00 0.02 0.00 0.00 54.13 53.07 4trx s LEU 55 Cb -0.15 -0.85 0.06 0.00 0.02 0.00 0.00 46.19 45.28 4trx s LEU 55 CO 0.05 -0.06 0.05 -0.70 0.02 0.00 0.00 176.35 175.71 4trx s GLU 56 N -3.31 0.51 -0.08 1.70 2.12 0.35 -1.72 118.70 118.27 4trx s GLU 56 Ca 0.22 -0.39 -0.15 0.00 0.36 0.00 0.00 54.97 55.02 4trx s GLU 56 Cb -0.04 -2.01 -0.05 0.00 0.26 0.00 0.00 34.13 32.29 4trx s GLU 56 CO 0.09 -0.68 0.38 0.08 -0.54 0.00 0.00 175.26 174.59 4trx s VAL 57 N 1.92 5.17 -0.49 3.70 1.01 -0.96 -2.88 120.40 127.86 4trx s VAL 57 Ca 0.01 0.75 -0.19 0.00 0.00 0.00 0.00 61.98 62.55 4trx s VAL 57 Cb -0.17 -3.70 0.05 0.00 0.00 0.00 0.00 36.38 32.57 4trx s VAL 57 CO -0.10 0.47 0.60 -0.62 0.00 0.00 0.00 175.10 175.45 4trx s ASP 58 N -0.23 6.23 0.00 3.32 -1.08 -1.26 -2.37 116.67 121.28 4trx s ASP 58 Ca 0.22 -0.87 0.04 0.00 -0.52 0.00 0.00 52.55 51.42 4trx s ASP 58 Cb -0.15 -2.28 0.22 0.00 -1.46 0.00 0.00 42.92 39.25 4trx s ASP 58 CO 0.09 -0.85 0.63 1.33 0.52 0.00 0.00 175.17 176.89 4trx n VAL 59 N 5.61 0.00 -0.09 1.11 0.24 -1.05 -0.36 118.33 123.78 4trx n VAL 59 Ca -0.06 0.00 -0.16 0.00 -2.04 0.00 0.00 64.34 62.08 4trx n VAL 59 Cb 0.46 -0.82 -0.07 0.00 -1.47 0.00 0.00 33.84 31.93 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 -0.89 1.85 -0.01 -1.34 2.03 -1.26 -4.25 116.55 112.68 4trx n ASP 60 Ca 0.03 0.49 -0.02 0.00 0.52 0.00 0.00 54.79 55.81 4trx n ASP 60 Cb 0.01 -0.91 -0.11 0.00 -0.72 0.00 0.00 41.12 39.39 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 -4.49 0.61 -2.95 1.67 2.03 -1.05 -4.29 116.55 108.08 4trx n ASP 61 Ca -0.24 0.27 -0.40 0.00 0.52 0.00 0.00 54.79 54.95 4trx n ASP 61 Cb 0.54 0.48 0.04 0.00 -0.72 0.00 0.00 41.12 41.45 4trx n ASP 61 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 4trx n GLN 63 N -0.51 0.13 -0.03 0.00 1.13 -1.26 -2.42 117.38 114.42 4trx n GLN 63 Ca 0.53 0.63 -0.00 0.00 -1.94 0.00 0.00 57.00 56.21 4trx n GLN 63 Cb 0.25 -1.93 -0.00 0.00 0.11 0.00 0.00 30.24 28.66 4trx n GLN 63 CO 0.00 0.00 0.00 0.38 -1.44 0.00 0.00 177.06 176.00 4trx h ASP 64 N 0.00 -0.02 -0.87 1.08 2.03 -1.94 -2.67 116.42 114.04 4trx h ASP 64 Ca 0.00 0.00 0.18 0.00 -0.73 0.00 0.00 57.03 56.48 4trx h ASP 64 Cb 0.01 0.01 -0.11 0.00 -0.83 0.00 0.00 39.33 38.41 4trx h ASP 64 CO 0.00 0.42 0.41 0.58 -1.03 0.00 0.00 179.24 179.62 4trx h VAL 65 N -0.90 0.60 -0.07 4.15 2.07 -1.86 0.79 116.25 121.03 4trx h VAL 65 Ca -0.00 -0.17 0.00 0.00 0.82 0.00 0.00 66.70 67.35 4trx h VAL 65 Cb 0.02 0.05 -0.00 0.00 -1.52 0.00 0.00 31.29 29.84 4trx h VAL 65 CO 0.00 0.09 0.05 0.00 0.02 0.00 0.00 177.57 177.73 4trx h ALA 66 N 1.63 0.09 0.00 1.67 0.00 -1.60 0.13 119.26 121.18 4trx h ALA 66 Ca 0.51 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.41 4trx h ALA 66 Cb 0.85 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.62 4trx h ALA 66 CO -0.45 -0.42 0.00 0.45 0.00 0.00 0.00 179.25 178.84 4trx n SER 67 N -5.04 0.00 0.04 0.00 2.88 0.15 -1.25 113.62 110.40 4trx n SER 67 Ca -0.06 0.24 -0.17 0.00 -1.33 0.00 0.00 58.87 57.55 4trx n SER 67 Cb 0.03 -0.30 -0.14 0.00 -0.75 0.00 0.00 64.21 63.05 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 0.23 -0.01 -1.46 4.81 0.54 -3.28 114.58 115.41 4trx h GLU 68 Ca 0.00 -0.39 0.00 0.00 -0.13 0.00 0.00 59.36 58.84 4trx h GLU 68 Cb 0.05 0.14 0.00 0.00 0.63 0.00 0.00 28.75 29.58 4trx h GLU 68 CO 0.00 1.06 -0.10 0.00 -0.73 0.00 0.00 179.01 179.25 4trx n GLU 70 N -0.45 -5.80 -0.61 0.00 2.13 -0.94 -4.92 120.64 110.06 4trx n GLU 70 Ca 0.17 0.66 -0.30 0.00 0.66 0.00 0.00 57.16 58.34 4trx n GLU 70 Cb 0.31 -5.48 0.20 0.00 0.27 0.00 0.00 31.44 26.74 4trx n GLU 70 CO 0.00 0.00 0.00 0.28 -0.41 0.00 0.00 177.13 177.00 4trx n VAL 71 N -4.56 0.00 -0.32 6.31 0.31 -1.23 -4.95 118.33 113.88 4trx n VAL 71 Ca -0.10 -0.20 0.00 0.00 -0.01 0.00 0.00 64.34 64.03 4trx n VAL 71 Cb 0.59 -0.95 0.00 0.00 -0.91 0.00 0.00 33.84 32.57 4trx n VAL 71 CO 0.00 0.00 0.00 1.17 -1.32 0.00 0.00 176.83 176.68 4trx n LYS 72 N -4.22 1.00 0.00 5.55 4.81 -1.26 -5.04 118.16 119.00 4trx n LYS 72 Ca 0.08 -0.07 0.00 0.00 -0.87 0.00 0.00 58.31 57.45 4trx n LYS 72 Cb 0.53 -0.38 0.00 0.00 0.02 0.00 0.00 35.03 35.20 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 -0.21 5.16 0.37 0.00 -4.23 -1.26 -3.89 115.64 111.57 4trx s THR 74 Ca 0.00 -0.16 -0.25 0.00 -1.18 0.00 0.00 61.69 60.10 4trx s THR 74 Cb 0.00 -3.70 -0.10 0.00 1.34 0.00 0.00 72.50 70.04 4trx s THR 74 CO 0.00 -0.14 0.99 -2.16 -0.54 0.00 0.00 174.62 172.77 4trx s PRO 75 N -3.17 4.37 -0.08 3.99 0.04 -1.26 -4.95 135.00 133.93 4trx s PRO 75 Ca 0.40 1.38 0.02 0.00 0.04 0.00 0.00 61.00 62.85 4trx s PRO 75 Cb -0.11 -2.62 0.01 0.00 0.04 0.00 0.00 34.50 31.82 4trx s PRO 75 CO 0.28 0.07 -0.15 0.99 0.04 0.00 0.00 177.00 178.22 4trx s THR 76 N -1.70 1.40 -0.13 1.26 2.01 0.61 -2.70 115.64 116.39 4trx s THR 76 Ca 0.55 -0.62 -0.07 0.00 0.31 0.00 0.00 61.69 61.86 4trx s THR 76 Cb -0.19 -1.27 -0.04 0.00 0.01 0.00 0.00 72.50 71.02 4trx s THR 76 CO 0.24 0.42 0.11 -0.36 -0.69 0.00 0.00 174.62 174.34 4trx s PHE 77 N 0.71 3.48 0.08 4.92 0.08 -0.94 -0.27 117.98 126.03 4trx s PHE 77 Ca -0.13 0.41 0.06 0.00 0.12 0.00 0.00 56.93 57.39 4trx s PHE 77 Cb -0.16 -1.96 -0.03 0.00 -0.57 0.00 0.00 43.02 40.30 4trx s PHE 77 CO 0.03 0.59 -0.16 -0.65 -0.10 0.00 0.00 175.22 174.93 4trx s GLN 78 N -0.70 0.89 -0.15 0.44 1.11 -0.80 -1.99 119.66 118.47 4trx s GLN 78 Ca 0.13 -1.01 0.02 0.00 0.01 0.00 0.00 55.36 54.50 4trx s GLN 78 Cb -0.12 -0.95 0.01 0.00 -1.01 0.00 0.00 33.01 30.93 4trx s GLN 78 CO 0.03 0.21 -0.19 -0.06 0.01 0.00 0.00 175.29 175.29 4trx s PHE 79 N -1.28 2.71 0.05 0.91 0.40 0.19 -0.36 117.98 120.61 4trx s PHE 79 Ca 0.00 -1.23 0.07 0.00 -0.60 0.00 0.00 56.93 55.18 4trx s PHE 79 Cb -0.10 -1.85 -0.03 0.00 0.51 0.00 0.00 43.02 41.56 4trx s PHE 79 CO 0.03 -0.56 -0.21 -0.06 0.70 0.00 0.00 175.22 175.12 4trx s PHE 80 N 0.82 1.83 -0.04 0.36 0.08 0.63 -2.23 117.98 119.43 4trx s PHE 80 Ca -0.06 -0.38 -0.01 0.00 0.12 0.00 0.00 56.93 56.59 4trx s PHE 80 Cb -0.15 -1.08 0.03 0.00 -0.57 0.00 0.00 43.02 41.25 4trx s PHE 80 CO -0.01 0.10 0.07 0.21 -0.10 0.00 0.00 175.22 175.49 4trx s LYS 81 N -1.25 -0.03 -0.22 0.44 2.20 -0.23 -1.69 119.74 118.96 4trx s LYS 81 Ca 0.08 0.32 0.00 0.00 -0.36 0.00 0.00 55.97 56.00 4trx s LYS 81 Cb -0.09 -0.33 0.00 0.00 -1.51 0.00 0.00 37.83 35.90 4trx s LYS 81 CO 0.02 -0.24 0.00 1.17 -0.36 0.00 0.00 175.35 175.94 4trx n LYS 82 N 4.69 -1.88 -0.23 4.03 4.81 -1.26 0.77 118.16 129.09 4trx n LYS 82 Ca -0.17 0.36 0.00 0.00 -0.87 0.00 0.00 58.31 57.63 4trx n LYS 82 Cb 0.50 -4.12 0.00 0.00 0.02 0.00 0.00 35.03 31.43 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 0.45 1.81 2.71 3.14 0.00 -1.26 -5.08 105.19 106.96 4trx n GLY 83 Ca -0.02 -0.10 -0.19 0.00 0.00 0.00 0.00 46.02 45.70 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 -1.34 0.07 0.06 1.61 -0.21 0.23 -5.11 119.66 114.97 4trx s GLN 84 Ca 0.00 0.28 -0.31 0.00 0.02 0.00 0.00 55.36 55.35 4trx s GLN 84 Cb 0.00 -0.54 -0.08 0.00 1.00 0.00 0.00 33.01 33.39 4trx s GLN 84 CO 0.00 -0.28 1.66 0.21 -2.12 0.00 0.00 175.29 174.75 4trx s LYS 85 N 1.87 4.20 0.00 2.91 2.20 -1.26 -1.07 119.74 128.58 4trx s LYS 85 Ca 0.01 2.33 0.00 0.00 -0.36 0.00 0.00 55.97 57.95 4trx s LYS 85 Cb -0.12 -3.63 0.00 0.00 -1.51 0.00 0.00 37.83 32.57 4trx s LYS 85 CO -0.03 -0.74 0.00 1.33 -0.36 0.00 0.00 175.35 175.55 4trx n VAL 86 N 4.77 0.00 -3.68 4.02 0.24 -0.95 -4.95 118.33 117.78 4trx n VAL 86 Ca 0.16 -0.26 -0.13 0.00 -2.04 0.00 0.00 64.34 62.07 4trx n VAL 86 Cb 0.41 0.77 -0.07 0.00 -1.47 0.00 0.00 33.84 33.48 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 -1.23 -0.26 -0.30 7.63 0.00 -1.23 -5.02 107.32 106.91 4trx s GLY 87 Ca 0.00 0.33 -0.15 0.00 0.00 0.00 0.00 44.72 44.91 4trx s GLY 87 CO 0.00 0.08 0.94 -1.83 0.00 0.00 0.00 173.10 172.29 4trx s GLU 88 N -2.25 0.36 -0.20 2.90 -1.05 -1.26 -0.64 118.70 116.56 4trx s GLU 88 Ca -0.07 0.81 -0.15 0.00 -0.15 0.00 0.00 54.97 55.41 4trx s GLU 88 Cb -0.01 0.37 0.06 0.00 -0.44 0.00 0.00 34.13 34.11 4trx s GLU 88 CO -0.01 -0.11 0.51 -0.59 0.95 0.00 0.00 175.26 176.01 4trx s PHE 89 N 2.15 -0.66 0.39 4.83 -0.12 -0.84 -5.03 117.98 118.69 4trx s PHE 89 Ca -0.05 1.48 0.08 0.00 -0.05 0.00 0.00 56.93 58.38 4trx s PHE 89 Cb -0.06 0.29 -0.02 0.00 -0.63 0.00 0.00 43.02 42.60 4trx s PHE 89 CO -0.17 -0.34 0.33 -1.54 -0.05 0.00 0.00 175.22 173.45 4trx s SER 90 N 0.87 5.09 0.00 1.98 1.04 -1.26 -2.22 113.70 119.19 4trx s SER 90 Ca -0.05 -0.68 0.00 0.00 0.48 0.00 0.00 55.95 55.71 4trx s SER 90 Cb -0.05 -0.70 0.00 0.00 0.10 0.00 0.00 66.02 65.36 4trx s SER 90 CO -0.07 -0.53 0.00 0.61 0.98 0.00 0.00 173.24 174.22 4trx n GLY 91 N -1.46 3.70 3.57 7.32 0.00 -1.10 -4.94 105.19 112.29 4trx n GLY 91 Ca 0.01 -1.42 -0.32 0.00 0.00 0.00 0.00 46.02 44.29 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 -0.49 2.16 -0.05 4.61 0.00 -1.26 -4.89 121.76 121.84 4trx s ALA 92 Ca 0.00 -2.10 0.01 0.00 0.00 0.00 0.00 51.96 49.87 4trx s ALA 92 Cb 0.00 -4.61 0.02 0.00 0.00 0.00 0.00 23.12 18.53 4trx s ALA 92 CO 0.00 -4.52 -0.05 1.21 0.00 0.00 0.00 175.76 172.40 4trx s ASN 93 N 6.35 1.02 -0.21 0.00 3.04 -1.26 -5.05 114.94 118.84 4trx s ASN 93 Ca 0.63 -0.14 -0.16 0.00 0.04 0.00 0.00 52.86 53.23 4trx s ASN 93 Cb -0.02 -0.48 -0.11 0.00 -1.54 0.00 0.00 41.25 39.10 4trx s ASN 93 CO 0.04 -0.05 -0.11 0.29 -3.04 0.00 0.00 177.10 174.23 4trx n LYS 94 N 4.05 0.54 0.18 0.43 5.02 -1.26 -3.87 118.16 123.25 4trx n LYS 94 Ca -0.24 0.43 0.05 0.00 -2.02 0.00 0.00 58.31 56.53 4trx n LYS 94 Cb 0.51 -1.62 0.29 0.00 -0.02 0.00 0.00 35.03 34.19 4trx n LYS 94 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 4trx h GLU 95 N -1.00 0.00 0.00 1.97 3.07 -2.02 -0.31 114.58 116.29 4trx h GLU 95 Ca -0.30 0.00 -0.03 0.00 -0.50 0.00 0.00 59.36 58.53 4trx h GLU 95 Cb 1.14 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 29.05 4trx h GLU 95 CO -0.18 0.00 -0.29 -0.22 -1.40 0.00 0.00 179.01 176.92 4trx h LYS 96 N 0.00 0.00 -0.00 2.33 3.64 -2.00 -3.34 116.57 117.19 4trx h LYS 96 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 4trx h LYS 96 Cb 0.87 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.69 4trx h LYS 96 CO 0.00 0.36 -0.00 -0.07 -2.27 0.00 0.00 179.45 177.47 4trx h LEU 97 N -1.00 -0.00 -0.58 5.20 3.38 -1.16 0.49 115.31 121.64 4trx h LEU 97 Ca -0.05 0.00 0.05 0.00 0.09 0.00 0.00 57.88 57.98 4trx h LEU 97 Cb 0.52 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.20 4trx h LEU 97 CO -0.03 -0.00 -0.34 1.21 0.09 0.00 0.00 178.44 179.37 4trx n GLU 98 N -2.86 -0.26 0.16 1.13 2.13 -1.20 0.19 120.64 119.93 4trx n GLU 98 Ca -0.00 1.03 0.03 0.00 0.66 0.00 0.00 57.16 58.88 4trx n GLU 98 Cb 0.00 -1.52 0.42 0.00 0.27 0.00 0.00 31.44 30.61 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 0.14 1.55 -0.25 4.31 0.00 -1.57 -2.49 119.26 120.96 4trx h ALA 99 Ca 0.09 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 4trx h ALA 99 Cb 0.24 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 4trx h ALA 99 CO -0.55 0.32 0.03 1.15 0.00 0.00 0.00 179.25 180.21 4trx h THR 100 N 0.14 1.23 -0.42 0.00 2.02 0.71 -2.29 112.91 114.31 4trx h THR 100 Ca 0.03 -0.80 0.06 0.00 0.77 0.00 0.00 66.41 66.46 4trx h THR 100 Cb 0.38 1.29 -0.05 0.00 -1.74 0.00 0.00 68.15 68.03 4trx h THR 100 CO 0.02 0.25 0.14 0.40 0.37 0.00 0.00 175.52 176.70 4trx h ILE 101 N 0.21 0.85 0.00 3.11 5.03 -0.02 0.69 117.51 127.37 4trx h ILE 101 Ca 0.07 -0.10 0.00 0.00 -0.12 0.00 0.00 64.86 64.71 4trx h ILE 101 Cb 0.35 0.53 0.00 0.00 -3.03 0.00 0.00 36.82 34.67 4trx h ILE 101 CO 0.01 0.05 0.01 -3.20 -0.68 0.00 0.00 178.15 174.34 4trx n ASN 102 N -5.03 0.36 -0.05 1.72 5.15 -0.97 0.15 115.26 116.59 4trx n ASN 102 Ca 0.03 0.67 -0.14 0.00 -0.60 0.00 0.00 54.58 54.53 4trx n ASN 102 Cb 0.17 -0.71 -0.12 0.00 -0.53 0.00 0.00 39.78 38.58 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 0.04 -0.19 1.20 4.57 0.96 -3.35 114.58 117.81 4trx h GLU 103 Ca 0.00 -0.06 0.00 0.00 -1.18 0.00 0.00 59.36 58.12 4trx h GLU 103 Cb 0.02 0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.63 4trx h GLU 103 CO 0.00 0.93 0.00 1.28 -1.18 0.00 0.00 179.01 180.04 4trx n LEU 104 N -4.60 2.90 0.00 1.64 4.77 -0.64 -5.12 117.00 115.96 4trx n LEU 104 Ca -0.10 -1.29 0.00 0.00 -0.03 0.00 0.00 56.01 54.59 4trx n LEU 104 Cb 0.47 -0.12 0.00 0.00 -2.33 0.00 0.00 43.42 41.44 4trx n LEU 104 CO 0.36 0.58 0.10 0.55 -1.33 0.00 0.00 177.39 177.65