#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 0.35 -3.82 1.12 0.31 -1.26 -4.47 118.33 110.56 4trx n VAL 2 Ca 0.00 -0.34 -0.13 0.00 -0.01 0.00 0.00 64.34 63.87 4trx n VAL 2 Cb 0.00 -0.43 -0.14 0.00 -0.91 0.00 0.00 33.84 32.36 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 -2.85 0.08 -0.06 5.55 2.20 0.03 -4.94 119.74 119.75 4trx s LYS 3 Ca 0.54 0.16 -0.12 0.00 -0.36 0.00 0.00 55.97 56.19 4trx s LYS 3 Cb -0.24 -0.02 -0.05 0.00 -1.51 0.00 0.00 37.83 36.00 4trx s LYS 3 CO 0.70 -0.05 0.31 -1.14 -0.36 0.00 0.00 175.35 174.81 4trx s GLN 4 N 0.35 3.81 0.82 4.03 0.74 -1.26 -0.60 119.66 127.54 4trx s GLN 4 Ca -0.03 0.20 -0.08 0.00 0.05 0.00 0.00 55.36 55.51 4trx s GLN 4 Cb -0.04 -3.24 0.14 0.00 1.10 0.00 0.00 33.01 30.98 4trx s GLN 4 CO -0.01 0.66 1.13 0.42 -0.55 0.00 0.00 175.29 176.94 4trx s ILE 5 N -0.85 2.11 0.15 -2.34 -1.09 -1.23 -4.96 121.20 112.99 4trx s ILE 5 Ca 0.20 -0.28 0.00 0.00 -2.23 0.00 0.00 60.65 58.34 4trx s ILE 5 Cb -0.15 -2.82 0.00 0.00 -1.58 0.00 0.00 42.46 37.91 4trx s ILE 5 CO 0.09 0.00 0.00 -0.62 -1.23 0.00 0.00 174.94 173.18 4trx n GLU 6 N -3.23 0.00 -1.35 2.79 -0.58 -1.26 -4.94 120.64 112.07 4trx n GLU 6 Ca 0.14 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.88 4trx n GLU 6 Cb 0.60 -0.23 0.00 0.00 -0.57 0.00 0.00 31.44 31.24 4trx n GLU 6 CO 0.00 0.00 0.00 -1.13 -0.48 0.00 0.00 177.13 175.52 4trx n SER 7 N -3.27 0.00 0.17 1.62 3.41 -1.26 -4.74 113.62 109.55 4trx n SER 7 Ca 0.00 -0.85 -0.13 0.00 -0.26 0.00 0.00 58.87 57.62 4trx n SER 7 Cb 0.07 0.00 -0.08 0.00 -0.26 0.00 0.00 64.21 63.94 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 -0.44 -1.01 4.33 3.11 -1.97 0.13 116.57 120.71 4trx h LYS 8 Ca 0.00 0.03 0.26 0.00 -2.81 0.00 0.00 60.65 58.14 4trx h LYS 8 Cb 0.00 0.10 -0.07 0.00 -1.00 0.00 0.00 32.23 31.26 4trx h LYS 8 CO 0.00 -0.12 0.68 1.15 -2.81 0.00 0.00 179.45 178.35 4trx h THR 9 N -0.81 0.54 0.09 1.00 2.02 -2.01 -0.89 112.91 112.85 4trx h THR 9 Ca -0.05 -0.09 -0.00 0.00 0.77 0.00 0.00 66.41 67.04 4trx h THR 9 Cb 0.52 0.24 0.00 0.00 -1.74 0.00 0.00 68.15 67.18 4trx h THR 9 CO 0.08 0.05 -0.04 0.00 0.37 0.00 0.00 175.52 175.97 4trx h ALA 10 N 1.57 -0.12 -1.64 6.16 0.00 -1.90 -3.08 119.26 120.25 4trx h ALA 10 Ca 0.54 -0.27 0.48 0.00 0.00 0.00 0.00 54.91 55.65 4trx h ALA 10 Cb 1.59 0.05 -0.07 0.00 0.00 0.00 0.00 17.79 19.36 4trx h ALA 10 CO -0.18 -0.19 1.23 0.35 0.00 0.00 0.00 179.25 180.46 4trx h PHE 11 N -0.87 0.00 0.01 0.00 3.57 0.66 0.87 116.94 121.18 4trx h PHE 11 Ca -0.01 0.00 -0.11 0.00 3.53 0.00 0.00 57.97 61.38 4trx h PHE 11 Cb 0.58 0.00 0.01 0.00 2.79 0.00 0.00 35.95 39.33 4trx h PHE 11 CO 0.12 0.00 -0.42 1.96 -2.23 0.00 0.00 178.31 177.74 4trx h GLN 12 N 0.00 0.27 0.00 1.11 1.08 -1.42 -3.14 115.11 113.00 4trx h GLN 12 Ca 0.78 -0.30 -0.08 0.00 -1.45 0.00 0.00 58.65 57.60 4trx h GLN 12 Cb 3.22 0.09 -0.01 0.00 -0.05 0.00 0.00 27.48 30.73 4trx h GLN 12 CO -0.01 1.02 -0.37 0.93 -0.95 0.00 0.00 178.83 179.45 4trx h GLU 13 N -0.36 0.00 -0.52 1.46 4.39 0.67 -2.61 114.58 117.61 4trx h GLU 13 Ca -0.06 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.59 4trx h GLU 13 Cb 1.18 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.80 4trx h GLU 13 CO 0.08 0.37 0.08 0.00 -1.16 0.00 0.00 179.01 178.38 4trx h ALA 14 N 1.63 1.18 0.00 3.43 0.00 -0.64 0.45 119.26 125.31 4trx h ALA 14 Ca -0.00 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.68 4trx h ALA 14 Cb 0.65 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.24 4trx h ALA 14 CO 0.05 0.55 0.00 -0.07 0.00 0.00 0.00 179.25 179.78 4trx h LEU 15 N 0.77 0.00 0.00 0.00 3.38 -1.42 -2.46 115.31 115.58 4trx h LEU 15 Ca 0.16 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.13 4trx h LEU 15 Cb 0.35 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.10 4trx h LEU 15 CO 0.01 0.00 -1.31 -0.67 0.09 0.00 0.00 178.44 176.56 4trx n ASP 16 N -2.53 0.51 -0.08 -0.43 2.03 -0.52 -3.97 116.55 111.57 4trx n ASP 16 Ca 0.03 -0.05 0.11 0.00 0.52 0.00 0.00 54.79 55.40 4trx n ASP 16 Cb 0.35 1.08 0.06 0.00 -0.72 0.00 0.00 41.12 41.88 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 -2.03 4.09 1.64 -1.67 0.00 0.04 -3.99 120.51 118.59 4trx n ALA 17 Ca -0.00 -0.51 0.01 0.00 0.00 0.00 0.00 53.44 52.94 4trx n ALA 17 Cb 0.50 -0.92 0.02 0.00 0.00 0.00 0.00 19.45 19.05 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 -1.27 2.51 -0.52 0.00 0.00 -0.95 -4.94 120.51 115.35 4trx n ALA 18 Ca 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 53.44 53.40 4trx n ALA 18 Cb 0.35 -1.00 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 0.46 1.21 0.00 0.00 0.00 -1.26 -3.88 105.19 101.72 4trx n GLY 19 Ca 0.02 0.26 0.00 0.00 0.00 0.00 0.00 46.02 46.30 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 7.95 0.00 -4.08 1.61 5.68 -1.26 -4.81 116.55 121.63 4trx n ASP 20 Ca 0.00 0.00 -0.36 0.00 -0.50 0.00 0.00 54.79 53.93 4trx n ASP 20 Cb 0.00 0.00 0.06 0.00 -1.14 0.00 0.00 41.12 40.04 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 -0.50 -0.11 -1.38 0.11 5.02 -1.25 -4.25 118.16 115.80 4trx n LYS 21 Ca 0.00 -0.02 -0.42 0.00 -2.02 0.00 0.00 58.31 55.85 4trx n LYS 21 Cb 0.00 -1.18 0.00 0.00 -0.02 0.00 0.00 35.03 33.84 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 2.46 -1.31 -3.68 -0.35 4.32 -1.26 -4.64 117.00 112.54 4trx n LEU 22 Ca -0.00 0.86 -0.30 0.00 -0.02 0.00 0.00 56.01 56.55 4trx n LEU 22 Cb 0.58 -1.01 -0.14 0.00 -1.62 0.00 0.00 43.42 41.24 4trx n LEU 22 CO 0.51 -3.49 -0.29 -0.69 -1.22 0.00 0.00 177.39 172.21 4trx s VAL 23 N -1.56 0.95 -0.18 4.08 1.01 -0.69 -1.55 120.40 122.46 4trx s VAL 23 Ca 0.62 -1.89 -0.12 0.00 0.00 0.00 0.00 61.98 60.58 4trx s VAL 23 Cb -0.62 -1.69 -0.05 0.00 0.00 0.00 0.00 36.38 34.02 4trx s VAL 23 CO 0.60 -0.81 0.22 -0.69 0.00 0.00 0.00 175.10 174.41 4trx s VAL 24 N 1.04 5.35 0.21 2.92 1.01 -1.05 -0.33 120.40 129.55 4trx s VAL 24 Ca 0.14 0.38 0.05 0.00 0.00 0.00 0.00 61.98 62.55 4trx s VAL 24 Cb -0.21 -3.56 -0.03 0.00 0.00 0.00 0.00 36.38 32.58 4trx s VAL 24 CO -0.11 0.40 0.27 -0.69 0.00 0.00 0.00 175.10 174.97 4trx s VAL 25 N 0.49 4.98 -0.53 2.92 1.01 0.34 -2.53 120.40 127.08 4trx s VAL 25 Ca 0.12 -1.03 0.04 0.00 0.00 0.00 0.00 61.98 61.11 4trx s VAL 25 Cb -0.12 -3.65 0.15 0.00 0.00 0.00 0.00 36.38 32.76 4trx s VAL 25 CO 0.01 -0.25 0.33 -0.62 0.00 0.00 0.00 175.10 174.58 4trx s ASP 26 N -3.65 3.86 -0.75 3.32 2.15 -0.68 -2.39 116.67 118.54 4trx s ASP 26 Ca 0.33 -3.13 -0.26 0.00 0.43 0.00 0.00 52.55 49.92 4trx s ASP 26 Cb -0.09 -1.27 -0.00 0.00 -0.30 0.00 0.00 42.92 41.26 4trx s ASP 26 CO 0.27 -0.19 1.67 -0.36 -0.17 0.00 0.00 175.17 176.39 4trx s PHE 27 N -0.36 1.95 0.34 -5.34 0.08 0.63 -2.46 117.98 112.81 4trx s PHE 27 Ca 0.22 0.34 0.03 0.00 0.12 0.00 0.00 56.93 57.64 4trx s PHE 27 Cb -0.15 -4.30 -0.01 0.00 -0.57 0.00 0.00 43.02 37.99 4trx s PHE 27 CO -0.07 -2.10 0.38 -1.13 -0.10 0.00 0.00 175.22 172.19 4trx n SER 28 N 11.62 -1.01 -4.82 1.36 3.41 -1.03 -0.83 113.62 122.32 4trx n SER 28 Ca 0.21 -3.02 -0.36 0.00 -0.26 0.00 0.00 58.87 55.44 4trx n SER 28 Cb 0.50 2.07 -0.07 0.00 -0.26 0.00 0.00 64.21 66.45 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 -3.06 3.76 -0.06 7.33 0.00 -1.26 -2.44 121.76 126.03 4trx s ALA 29 Ca 0.34 -0.67 -0.12 0.00 0.00 0.00 0.00 51.96 51.51 4trx s ALA 29 Cb 0.01 -1.96 -0.30 0.00 0.00 0.00 0.00 23.12 20.87 4trx s ALA 29 CO 0.24 0.50 0.63 0.00 0.00 0.00 0.00 175.76 177.14 4trx h THR 30 N 4.18 0.94 -0.19 0.00 1.03 -1.94 -3.37 112.91 113.57 4trx h THR 30 Ca -0.51 -2.48 -0.01 0.00 -0.01 0.00 0.00 66.41 63.40 4trx h THR 30 Cb 1.21 2.75 -0.01 0.00 -1.07 0.00 0.00 68.15 71.02 4trx h THR 30 CO 0.62 0.83 0.08 4.11 -0.01 0.00 0.00 175.52 181.14 4trx h TRP 31 N 0.02 0.28 -2.93 0.00 5.08 -2.01 -3.44 115.95 112.95 4trx h TRP 31 Ca -0.34 -0.02 -0.49 0.00 1.08 0.00 0.00 58.89 59.12 4trx h TRP 31 Cb 2.03 -0.09 0.22 0.00 -3.00 0.00 0.00 29.16 28.33 4trx h TRP 31 CO 0.11 0.33 -0.74 0.00 -1.28 0.00 0.00 178.44 176.86 4trx n GLY 33 N 1.65 -0.42 0.03 0.00 0.00 -1.26 -4.20 105.19 100.99 4trx n GLY 33 Ca 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 46.02 46.03 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 -2.71 0.01 0.01 1.61 -0.02 -1.26 0.72 135.00 133.36 4trx n PRO 34 Ca -0.01 0.29 -0.18 0.00 -2.02 0.00 0.00 63.50 61.57 4trx n PRO 34 Cb 0.05 -1.83 -0.14 0.00 -0.02 0.00 0.00 33.50 31.56 4trx n PRO 34 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 4trx h LYS 36 N 0.06 0.00 -0.75 0.00 3.64 0.13 -3.32 116.57 116.33 4trx h LYS 36 Ca -0.38 0.00 0.22 0.00 -1.27 0.00 0.00 60.65 59.22 4trx h LYS 36 Cb 2.03 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 33.82 4trx h LYS 36 CO 0.10 0.37 1.02 0.52 -2.27 0.00 0.00 179.45 179.19 4trx h MET 37 N 0.00 0.00 -1.44 1.90 2.86 -0.84 1.04 114.93 118.45 4trx h MET 37 Ca -0.14 0.00 -0.49 0.00 -2.06 0.00 0.00 59.70 57.01 4trx h MET 37 Cb 1.59 0.00 -0.20 0.00 0.06 0.00 0.00 31.60 33.05 4trx h MET 37 CO 0.06 0.00 0.61 -0.89 1.06 0.00 0.00 176.91 177.75 4trx n ILE 38 N -3.21 3.19 -0.05 -1.22 2.08 -1.25 -4.44 119.36 114.46 4trx n ILE 38 Ca 0.16 -2.42 -0.19 0.00 0.56 0.00 0.00 62.75 60.86 4trx n ILE 38 Cb 1.26 -1.30 -0.13 0.00 -0.75 0.00 0.00 39.64 38.71 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 1.94 0.09 0.00 0.38 3.64 0.85 -3.23 116.57 120.24 4trx h LYS 39 Ca 0.43 -0.15 0.00 0.00 -1.27 0.00 0.00 60.65 59.66 4trx h LYS 39 Cb 0.79 0.06 0.00 0.00 -0.41 0.00 0.00 32.23 32.67 4trx h LYS 39 CO 1.10 1.07 0.00 -2.30 -2.27 0.00 0.00 179.45 177.06 4trx n PRO 40 N -4.31 0.13 -0.08 1.90 -0.02 -1.26 0.60 135.00 131.96 4trx n PRO 40 Ca -0.23 0.00 -0.14 0.00 -2.02 0.00 0.00 63.50 61.11 4trx n PRO 40 Cb 0.70 -1.36 -0.05 0.00 -0.02 0.00 0.00 33.50 32.77 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 -0.86 0.00 0.02 6.00 3.72 -1.25 -3.98 117.46 121.11 4trx n PHE 41 Ca 0.02 0.00 -0.07 0.00 -0.05 0.00 0.00 57.45 57.35 4trx n PHE 41 Cb 0.01 -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 0.00 0.00 1.38 3.57 -1.50 -3.34 116.94 116.33 4trx h PHE 42 Ca -0.27 0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.16 4trx h PHE 42 Cb 1.10 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.83 4trx h PHE 42 CO -0.19 0.98 -0.75 1.25 -2.23 0.00 0.00 178.31 177.38 4trx h HIS 43 N 0.00 0.00 0.00 0.41 2.76 -0.09 -3.25 115.15 114.98 4trx h HIS 43 Ca -0.16 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.01 4trx h HIS 43 Cb 1.88 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.84 4trx h HIS 43 CO 0.00 0.27 0.00 -1.13 -1.30 0.00 0.00 177.93 175.77 4trx n SER 44 N -2.97 0.00 0.03 3.26 3.41 -1.17 -2.75 113.62 113.43 4trx n SER 44 Ca -0.01 0.17 0.13 0.00 -0.26 0.00 0.00 58.87 58.90 4trx n SER 44 Cb 0.66 -0.38 0.45 0.00 -0.26 0.00 0.00 64.21 64.68 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 -1.38 0.37 0.26 1.04 4.77 -1.23 -3.67 117.00 117.16 4trx n LEU 45 Ca 0.10 0.39 0.15 0.00 -0.03 0.00 0.00 56.01 56.62 4trx n LEU 45 Cb 0.26 -0.37 0.67 0.00 -2.33 0.00 0.00 43.42 41.65 4trx n LEU 45 CO 0.23 -0.02 1.13 -1.28 -1.33 0.00 0.00 177.39 176.11 4trx h SER 46 N 0.00 0.00 0.00 -1.43 0.87 -1.72 -1.87 113.55 109.40 4trx h SER 46 Ca 0.00 0.00 -0.31 0.00 -1.23 0.00 0.00 61.79 60.25 4trx h SER 46 Cb 0.58 0.00 -0.05 0.00 -0.44 0.00 0.00 62.40 62.49 4trx h SER 46 CO 0.00 0.00 -2.11 -0.62 -0.53 0.00 0.00 176.83 173.57 4trx n GLU 47 N -3.02 0.46 0.04 2.24 1.02 -1.24 -3.89 120.64 116.25 4trx n GLU 47 Ca 0.01 0.14 -0.06 0.00 -0.02 0.00 0.00 57.16 57.23 4trx n GLU 47 Cb 0.57 -1.32 -0.04 0.00 -0.02 0.00 0.00 31.44 30.63 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 -0.29 -0.28 -3.67 3.49 3.11 -1.50 -3.15 116.57 114.28 4trx h LYS 48 Ca -0.46 0.02 -0.78 0.00 -2.81 0.00 0.00 60.65 56.62 4trx h LYS 48 Cb 1.58 0.06 -0.22 0.00 -1.00 0.00 0.00 32.23 32.65 4trx h LYS 48 CO -0.17 -0.19 1.16 0.66 -2.81 0.00 0.00 179.45 178.11 4trx n TYR 49 N -3.63 3.84 0.99 1.91 4.01 -0.89 -4.75 117.16 118.64 4trx n TYR 49 Ca -0.03 -3.15 0.09 0.00 -0.16 0.00 0.00 57.90 54.65 4trx n TYR 49 Cb 0.16 -1.77 0.50 0.00 -0.31 0.00 0.00 39.34 37.92 4trx n TYR 49 CO 0.00 0.00 0.00 -1.13 -0.46 0.00 0.00 176.86 175.27 4trx n SER 50 N 3.35 0.00 -1.22 7.72 3.41 -1.19 -1.98 113.62 123.71 4trx n SER 50 Ca 0.32 -0.23 0.12 0.00 -0.26 0.00 0.00 58.87 58.82 4trx n SER 50 Cb 0.38 -0.17 0.27 0.00 -0.26 0.00 0.00 64.21 64.43 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 -1.17 3.58 -4.25 4.04 5.15 -1.26 -4.92 115.26 116.43 4trx n ASN 51 Ca 0.11 -1.99 -0.21 0.00 -0.60 0.00 0.00 54.58 51.89 4trx n ASN 51 Cb 0.11 -0.36 -0.12 0.00 -0.53 0.00 0.00 39.78 38.89 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 -1.29 1.49 -0.04 3.44 1.01 -0.84 -4.58 120.40 119.59 4trx s VAL 52 Ca 0.43 -1.58 -0.06 0.00 0.00 0.00 0.00 61.98 60.77 4trx s VAL 52 Cb 0.24 -1.47 -0.04 0.00 0.00 0.00 0.00 36.38 35.10 4trx s VAL 52 CO 0.32 -0.22 0.20 -0.63 0.00 0.00 0.00 175.10 174.77 4trx s ILE 53 N -1.55 5.41 0.01 2.22 -1.09 -0.59 -4.59 121.20 121.02 4trx s ILE 53 Ca 0.06 0.08 0.04 0.00 -2.23 0.00 0.00 60.65 58.60 4trx s ILE 53 Cb -0.08 -3.51 -0.01 0.00 -1.58 0.00 0.00 42.46 37.28 4trx s ILE 53 CO 0.04 0.44 -0.13 -0.36 -1.23 0.00 0.00 174.94 173.70 4trx s PHE 54 N -1.22 1.14 0.10 3.97 0.08 -1.26 -2.53 117.98 118.26 4trx s PHE 54 Ca 0.23 -0.27 0.02 0.00 0.12 0.00 0.00 56.93 57.04 4trx s PHE 54 Cb -0.13 -0.71 -0.04 0.00 -0.57 0.00 0.00 43.02 41.58 4trx s PHE 54 CO 0.13 0.00 -0.08 -0.51 -0.10 0.00 0.00 175.22 174.67 4trx s LEU 55 N -0.65 2.48 -0.11 -0.37 1.02 -1.05 -0.79 118.68 119.22 4trx s LEU 55 Ca 0.03 -0.95 -0.01 0.00 0.02 0.00 0.00 54.13 53.21 4trx s LEU 55 Cb -0.06 -0.15 0.04 0.00 0.02 0.00 0.00 46.19 46.03 4trx s LEU 55 CO 0.00 -0.40 -0.01 -0.70 0.02 0.00 0.00 176.35 175.27 4trx s GLU 56 N -3.54 0.80 -0.06 1.70 2.12 0.23 -1.68 118.70 118.28 4trx s GLU 56 Ca 0.10 -0.10 -0.04 0.00 0.36 0.00 0.00 54.97 55.30 4trx s GLU 56 Cb 0.03 -1.37 -0.04 0.00 0.26 0.00 0.00 34.13 33.01 4trx s GLU 56 CO -0.03 -0.38 0.13 0.08 -0.54 0.00 0.00 175.26 174.53 4trx s VAL 57 N 1.89 5.26 -0.36 3.70 1.01 -1.03 -3.49 120.40 127.37 4trx s VAL 57 Ca 0.03 -0.06 -0.11 0.00 0.00 0.00 0.00 61.98 61.84 4trx s VAL 57 Cb -0.13 -3.36 0.02 0.00 0.00 0.00 0.00 36.38 32.90 4trx s VAL 57 CO -0.06 0.47 0.21 -0.62 0.00 0.00 0.00 175.10 175.10 4trx s ASP 58 N -1.45 5.76 0.00 3.32 2.15 -1.26 -2.45 116.67 122.74 4trx s ASP 58 Ca 0.20 -0.85 0.00 0.00 0.43 0.00 0.00 52.55 52.33 4trx s ASP 58 Cb -0.12 -2.04 0.00 0.00 -0.30 0.00 0.00 42.92 40.46 4trx s ASP 58 CO 0.11 -0.35 0.33 1.33 -0.17 0.00 0.00 175.17 176.42 4trx n VAL 59 N 5.02 0.07 -0.10 1.11 0.24 -1.02 -2.08 118.33 121.57 4trx n VAL 59 Ca -0.12 0.00 -0.17 0.00 -2.04 0.00 0.00 64.34 62.01 4trx n VAL 59 Cb 0.47 -0.35 -0.07 0.00 -1.47 0.00 0.00 33.84 32.42 4trx n VAL 59 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 4trx n ASP 60 N 0.28 1.90 -0.01 -1.34 2.03 -1.26 -4.52 116.55 113.62 4trx n ASP 60 Ca 0.00 0.43 0.07 0.00 0.52 0.00 0.00 54.79 55.80 4trx n ASP 60 Cb 0.16 -0.85 -0.11 0.00 -0.72 0.00 0.00 41.12 39.61 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 -4.43 1.83 -2.25 1.67 2.03 -1.21 -4.49 116.55 109.70 4trx n ASP 61 Ca -0.28 -0.01 -0.31 0.00 0.52 0.00 0.00 54.79 54.71 4trx n ASP 61 Cb 0.60 1.63 0.08 0.00 -0.72 0.00 0.00 41.12 42.71 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 1.81 0.00 0.32 0.00 4.20 -1.79 -2.25 115.11 117.40 4trx h GLN 63 Ca 0.56 0.00 -0.02 0.00 0.06 0.00 0.00 58.65 59.26 4trx h GLN 63 Cb 1.03 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.82 4trx h GLN 63 CO 1.42 0.00 -0.15 0.38 -0.67 0.00 0.00 178.83 179.81 4trx h ASP 64 N 0.00 -0.36 -0.92 1.46 2.03 -1.95 -0.81 116.42 115.87 4trx h ASP 64 Ca 0.00 -0.18 0.08 0.00 -0.73 0.00 0.00 57.03 56.20 4trx h ASP 64 Cb 0.14 0.09 -0.06 0.00 -0.83 0.00 0.00 39.33 38.67 4trx h ASP 64 CO 0.00 0.09 0.59 0.58 -1.03 0.00 0.00 179.24 179.47 4trx h VAL 65 N -0.93 1.02 0.06 4.15 2.07 -1.78 0.24 116.25 121.09 4trx h VAL 65 Ca -0.04 -0.34 -0.00 0.00 0.82 0.00 0.00 66.70 67.13 4trx h VAL 65 Cb 0.51 -0.05 0.00 0.00 -1.52 0.00 0.00 31.29 30.23 4trx h VAL 65 CO 0.07 0.18 -0.03 0.00 0.02 0.00 0.00 177.57 177.81 4trx h ALA 66 N 1.52 -0.08 0.00 1.67 0.00 -1.48 -1.47 119.26 119.42 4trx h ALA 66 Ca 0.41 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.22 4trx h ALA 66 Cb 0.29 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.11 4trx h ALA 66 CO -0.17 -0.45 0.00 0.45 0.00 0.00 0.00 179.25 179.08 4trx n SER 67 N -5.04 0.00 0.10 0.00 2.88 -0.31 -1.04 113.62 110.20 4trx n SER 67 Ca -0.08 0.41 0.07 0.00 -1.33 0.00 0.00 58.87 57.94 4trx n SER 67 Cb 0.14 -0.44 -0.01 0.00 -0.75 0.00 0.00 64.21 63.15 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 0.00 0.00 -1.46 4.81 0.08 -3.29 114.58 114.73 4trx h GLU 68 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 4trx h GLU 68 Cb 0.12 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.50 4trx h GLU 68 CO 0.00 0.14 -1.08 0.00 -0.73 0.00 0.00 179.01 177.34 4trx n GLU 70 N -1.78 -2.62 -1.57 0.00 2.13 -0.80 -5.02 120.64 110.97 4trx n GLU 70 Ca 0.02 0.31 -0.30 0.00 0.66 0.00 0.00 57.16 57.85 4trx n GLU 70 Cb 0.40 -3.73 0.09 0.00 0.27 0.00 0.00 31.44 28.46 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 -3.13 3.14 0.00 6.31 1.01 -1.21 -4.98 120.40 121.54 4trx s VAL 71 Ca 0.09 0.37 0.00 0.00 0.00 0.00 0.00 61.98 62.44 4trx s VAL 71 Cb -0.04 -3.13 0.00 0.00 0.00 0.00 0.00 36.38 33.21 4trx s VAL 71 CO 0.27 -0.49 0.05 1.17 0.00 0.00 0.00 175.10 176.10 4trx n LYS 72 N -3.39 0.39 0.00 2.72 3.00 -1.26 -4.98 118.16 114.64 4trx n LYS 72 Ca 0.07 -0.05 0.00 0.00 -0.00 0.00 0.00 58.31 58.33 4trx n LYS 72 Cb 0.56 -0.37 0.00 0.00 0.00 0.00 0.00 35.03 35.22 4trx n LYS 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 4trx s THR 74 N -0.54 5.10 0.49 0.00 -4.23 -1.26 -4.18 115.64 111.02 4trx s THR 74 Ca 0.00 -0.21 -0.18 0.00 -1.18 0.00 0.00 61.69 60.12 4trx s THR 74 Cb 0.00 -3.77 -0.09 0.00 1.34 0.00 0.00 72.50 69.98 4trx s THR 74 CO 0.00 -0.34 0.98 -2.16 -0.54 0.00 0.00 174.62 172.55 4trx s PRO 75 N -3.69 4.03 -0.04 3.99 0.04 -1.26 -4.97 135.00 133.10 4trx s PRO 75 Ca 0.41 1.03 0.01 0.00 0.04 0.00 0.00 61.00 62.49 4trx s PRO 75 Cb -0.10 -2.15 0.02 0.00 0.04 0.00 0.00 34.50 32.31 4trx s PRO 75 CO 0.31 -0.21 -0.03 0.99 0.04 0.00 0.00 177.00 178.10 4trx s THR 76 N -2.45 0.43 -0.10 1.26 2.01 -0.01 -2.71 115.64 114.07 4trx s THR 76 Ca 0.60 -0.08 -0.03 0.00 0.31 0.00 0.00 61.69 62.49 4trx s THR 76 Cb -0.10 -0.47 -0.03 0.00 0.01 0.00 0.00 72.50 71.91 4trx s THR 76 CO 0.25 0.20 0.04 -0.36 -0.69 0.00 0.00 174.62 174.05 4trx s PHE 77 N 0.85 3.27 0.12 4.92 0.08 -1.04 -0.27 117.98 125.91 4trx s PHE 77 Ca -0.11 0.27 0.05 0.00 0.12 0.00 0.00 56.93 57.26 4trx s PHE 77 Cb -0.14 -1.83 -0.04 0.00 -0.57 0.00 0.00 43.02 40.44 4trx s PHE 77 CO -0.00 0.52 -0.13 -0.65 -0.10 0.00 0.00 175.22 174.86 4trx s GLN 78 N -0.88 1.00 -0.15 0.44 -0.21 -1.01 -2.26 119.66 116.61 4trx s GLN 78 Ca 0.13 -1.25 0.02 0.00 0.02 0.00 0.00 55.36 54.28 4trx s GLN 78 Cb -0.12 -0.82 0.02 0.00 1.00 0.00 0.00 33.01 33.09 4trx s GLN 78 CO 0.03 0.15 -0.19 -0.06 -2.12 0.00 0.00 175.29 173.10 4trx s PHE 79 N -2.32 2.47 0.15 0.91 0.40 0.13 -0.51 117.98 119.22 4trx s PHE 79 Ca 0.09 -1.32 0.09 0.00 -0.60 0.00 0.00 56.93 55.19 4trx s PHE 79 Cb -0.04 -1.73 -0.04 0.00 0.51 0.00 0.00 43.02 41.73 4trx s PHE 79 CO 0.02 -0.65 -0.19 -0.06 0.70 0.00 0.00 175.22 175.04 4trx s PHE 80 N 1.09 1.85 -0.20 0.36 0.08 0.56 -1.63 117.98 120.09 4trx s PHE 80 Ca -0.02 -0.45 -0.11 0.00 0.12 0.00 0.00 56.93 56.48 4trx s PHE 80 Cb -0.14 -0.95 0.07 0.00 -0.57 0.00 0.00 43.02 41.43 4trx s PHE 80 CO -0.06 0.31 0.48 0.21 -0.10 0.00 0.00 175.22 176.06 4trx s LYS 81 N -2.56 0.47 0.00 0.44 2.20 0.42 -1.71 119.74 119.00 4trx s LYS 81 Ca 0.14 0.91 0.00 0.00 -0.36 0.00 0.00 55.97 56.66 4trx s LYS 81 Cb -0.07 0.04 0.00 0.00 -1.51 0.00 0.00 37.83 36.29 4trx s LYS 81 CO 0.06 -0.16 0.00 1.17 -0.36 0.00 0.00 175.35 176.06 4trx n LYS 82 N 4.35 -1.94 -0.62 4.03 3.00 -1.26 -1.11 118.16 124.61 4trx n LYS 82 Ca -0.22 0.48 0.00 0.00 -0.00 0.00 0.00 58.31 58.58 4trx n LYS 82 Cb 0.56 -4.96 0.00 0.00 0.00 0.00 0.00 35.03 30.63 4trx n LYS 82 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 4trx n GLY 83 N 0.89 1.34 3.13 3.14 0.00 -1.26 -5.03 105.19 107.40 4trx n GLY 83 Ca 0.00 -0.23 -0.13 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.69 0.29 0.40 1.61 -0.21 -0.27 -5.14 119.66 114.64 4trx s GLN 84 Ca 0.00 0.37 -0.25 0.00 0.02 0.00 0.00 55.36 55.50 4trx s GLN 84 Cb 0.00 0.12 -0.09 0.00 1.00 0.00 0.00 33.01 34.05 4trx s GLN 84 CO 0.00 -0.05 1.12 0.21 -2.12 0.00 0.00 175.29 174.45 4trx s LYS 85 N 0.23 4.11 0.00 2.91 2.20 -1.26 -0.44 119.74 127.49 4trx s LYS 85 Ca -0.01 1.70 0.00 0.00 -0.36 0.00 0.00 55.97 57.30 4trx s LYS 85 Cb -0.02 -2.63 0.00 0.00 -1.51 0.00 0.00 37.83 33.66 4trx s LYS 85 CO -0.00 -0.24 0.00 1.33 -0.36 0.00 0.00 175.35 176.08 4trx n VAL 86 N 0.04 0.00 -3.74 4.02 0.24 -0.65 -4.90 118.33 113.34 4trx n VAL 86 Ca 0.04 0.00 -0.13 0.00 -2.04 0.00 0.00 64.34 62.21 4trx n VAL 86 Cb 0.48 -0.03 -0.08 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 -0.78 -0.18 -0.30 7.63 0.00 -1.21 -5.02 107.32 107.46 4trx s GLY 87 Ca 0.00 0.32 -0.15 0.00 0.00 0.00 0.00 44.72 44.89 4trx s GLY 87 CO 0.00 0.10 0.91 1.85 0.00 0.00 0.00 173.10 175.95 4trx s GLU 88 N -1.62 0.39 -0.06 2.90 2.12 -1.26 0.20 118.70 121.38 4trx s GLU 88 Ca -0.11 0.86 -0.05 0.00 0.36 0.00 0.00 54.97 56.03 4trx s GLU 88 Cb -0.04 0.39 0.02 0.00 0.26 0.00 0.00 34.13 34.76 4trx s GLU 88 CO 0.03 -0.11 0.16 -0.59 -0.54 0.00 0.00 175.26 174.20 4trx s PHE 89 N 2.15 -0.18 0.40 5.30 -0.12 -0.96 -5.03 117.98 119.55 4trx s PHE 89 Ca -0.05 0.43 0.05 0.00 -0.05 0.00 0.00 56.93 57.31 4trx s PHE 89 Cb -0.06 0.05 0.00 0.00 -0.63 0.00 0.00 43.02 42.38 4trx s PHE 89 CO -0.17 -0.09 0.57 -1.54 -0.05 0.00 0.00 175.22 173.94 4trx s SER 90 N 0.14 5.79 0.00 1.98 1.04 -1.26 -2.49 113.70 118.90 4trx s SER 90 Ca -0.00 -0.12 0.00 0.00 0.48 0.00 0.00 55.95 56.31 4trx s SER 90 Cb -0.02 -1.13 0.00 0.00 0.10 0.00 0.00 66.02 64.97 4trx s SER 90 CO -0.00 -0.64 0.00 0.61 0.98 0.00 0.00 173.24 174.19 4trx n GLY 91 N -1.86 3.29 0.89 7.32 0.00 -1.10 -4.80 105.19 108.92 4trx n GLY 91 Ca 0.03 -1.56 0.00 0.00 0.00 0.00 0.00 46.02 44.48 4trx n GLY 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 4trx n ALA 92 N 0.23 2.21 -2.46 4.61 0.00 -1.26 -4.70 120.51 119.14 4trx n ALA 92 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 53.44 53.06 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 0.72 6.28 0.17 0.00 3.04 -1.26 -4.75 114.94 119.13 4trx s ASN 93 Ca 0.00 -1.53 -0.01 0.00 0.04 0.00 0.00 52.86 51.36 4trx s ASN 93 Cb 0.00 -2.57 0.05 0.00 -1.54 0.00 0.00 41.25 37.19 4trx s ASN 93 CO 0.00 -1.72 1.43 0.07 -3.04 0.00 0.00 177.10 173.84 4trx h LYS 94 N 9.61 0.39 -0.18 0.43 2.10 -2.02 -2.89 116.57 124.01 4trx h LYS 94 Ca 0.23 -0.33 0.05 0.00 -2.00 0.00 0.00 60.65 58.61 4trx h LYS 94 Cb 0.98 0.07 -0.01 0.00 -0.90 0.00 0.00 32.23 32.37 4trx h LYS 94 CO 1.39 0.97 0.29 1.49 -2.00 0.00 0.00 179.45 181.60 4trx h GLU 95 N 0.26 0.00 0.19 0.07 4.57 -2.00 0.42 114.58 118.10 4trx h GLU 95 Ca -0.03 0.00 -0.31 0.00 -1.18 0.00 0.00 59.36 57.83 4trx h GLU 95 Cb 1.33 0.00 0.02 0.00 -0.16 0.00 0.00 28.75 29.93 4trx h GLU 95 CO 0.13 0.00 -1.43 -0.22 -1.18 0.00 0.00 179.01 176.31 4trx h LYS 96 N 0.00 0.39 -0.64 1.92 3.64 -1.91 -3.35 116.57 116.63 4trx h LYS 96 Ca 0.09 -0.67 0.11 0.00 -1.27 0.00 0.00 60.65 58.90 4trx h LYS 96 Cb 0.67 0.25 -0.12 0.00 -0.41 0.00 0.00 32.23 32.62 4trx h LYS 96 CO -0.00 1.31 -0.38 -0.07 -2.27 0.00 0.00 179.45 178.04 4trx h LEU 97 N 0.11 -1.31 0.00 5.20 3.38 -0.93 0.34 115.31 122.09 4trx h LEU 97 Ca -0.22 0.24 0.00 0.00 0.09 0.00 0.00 57.88 57.99 4trx h LEU 97 Cb 2.08 0.64 0.00 0.00 0.09 0.00 0.00 40.66 43.46 4trx h LEU 97 CO 0.23 -0.31 0.00 1.21 0.09 0.00 0.00 178.44 179.66 4trx n GLU 98 N -5.43 0.00 -0.21 1.13 2.13 -1.23 0.39 120.64 117.43 4trx n GLU 98 Ca 0.04 0.73 0.20 0.00 0.66 0.00 0.00 57.16 58.78 4trx n GLU 98 Cb 0.36 -1.33 0.54 0.00 0.27 0.00 0.00 31.44 31.28 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 2.27 -0.46 4.31 0.00 -1.63 0.75 119.26 123.02 4trx h ALA 99 Ca 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 4trx h ALA 99 Cb 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 4trx h ALA 99 CO 0.00 -0.53 0.19 1.15 0.00 0.00 0.00 179.25 180.06 4trx h THR 100 N 0.35 1.20 -0.54 0.00 2.02 0.17 -1.33 112.91 114.78 4trx h THR 100 Ca 0.44 -0.62 -0.02 0.00 0.77 0.00 0.00 66.41 66.98 4trx h THR 100 Cb 1.17 0.75 -0.03 0.00 -1.74 0.00 0.00 68.15 68.30 4trx h THR 100 CO -0.14 0.23 0.28 0.40 0.37 0.00 0.00 175.52 176.66 4trx h ILE 101 N 0.60 1.19 0.00 3.11 2.04 0.23 0.21 117.51 124.89 4trx h ILE 101 Ca 0.15 -0.52 0.00 0.00 1.00 0.00 0.00 64.86 65.50 4trx h ILE 101 Cb 0.18 0.54 0.00 0.00 -0.74 0.00 0.00 36.82 36.80 4trx h ILE 101 CO -0.01 0.21 0.00 -3.20 0.00 0.00 0.00 178.15 175.15 4trx n ASN 102 N -4.59 0.34 -0.03 1.72 5.15 -0.64 -0.15 115.26 117.06 4trx n ASN 102 Ca 0.03 0.64 -0.15 0.00 -0.60 0.00 0.00 54.58 54.49 4trx n ASN 102 Cb 0.10 -0.69 -0.12 0.00 -0.53 0.00 0.00 39.78 38.55 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 0.15 -0.00 1.20 4.57 0.56 -3.33 114.58 117.73 4trx h GLU 103 Ca 0.00 -0.17 0.00 0.00 -1.18 0.00 0.00 59.36 58.01 4trx h GLU 103 Cb 0.08 0.05 0.00 0.00 -0.16 0.00 0.00 28.75 28.72 4trx h GLU 103 CO 0.00 0.92 -0.75 1.28 -1.18 0.00 0.00 179.01 179.28 4trx n LEU 104 N -4.52 0.89 0.00 1.64 4.77 -0.84 -5.11 117.00 113.83 4trx n LEU 104 Ca -0.10 -0.33 0.00 0.00 -0.03 0.00 0.00 56.01 55.55 4trx n LEU 104 Cb 0.50 -0.09 0.00 0.00 -2.33 0.00 0.00 43.42 41.50 4trx n LEU 104 CO 0.39 0.21 0.12 0.55 -1.33 0.00 0.00 177.39 177.33