#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 1.85 -4.22 3.17 0.31 -1.26 -4.60 118.33 113.57 4trx n VAL 2 Ca 0.00 -0.50 -0.17 0.00 -0.01 0.00 0.00 64.34 63.66 4trx n VAL 2 Cb 0.00 -0.44 -0.13 0.00 -0.91 0.00 0.00 33.84 32.35 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 -1.31 0.65 -0.21 5.55 2.47 -0.59 -4.97 119.74 121.32 4trx s LYS 3 Ca 0.62 -0.53 -0.10 0.00 -1.56 0.00 0.00 55.97 54.39 4trx s LYS 3 Cb -0.76 -0.58 -0.05 0.00 -1.46 0.00 0.00 37.83 34.98 4trx s LYS 3 CO 0.58 0.14 0.13 -1.14 0.16 0.00 0.00 175.35 175.23 4trx s GLN 4 N -0.84 4.15 0.81 4.03 2.00 -1.26 -0.06 119.66 128.48 4trx s GLN 4 Ca -0.01 -0.24 -0.09 0.00 -2.00 0.00 0.00 55.36 53.01 4trx s GLN 4 Cb -0.06 -3.43 0.12 0.00 0.80 0.00 0.00 33.01 30.44 4trx s GLN 4 CO 0.00 0.24 1.14 0.42 -0.50 0.00 0.00 175.29 176.59 4trx s ILE 5 N 0.53 2.12 0.00 -2.34 -1.09 -1.16 -4.95 121.20 114.30 4trx s ILE 5 Ca 0.08 -0.20 0.00 0.00 -2.23 0.00 0.00 60.65 58.29 4trx s ILE 5 Cb -0.12 -2.92 0.00 0.00 -1.58 0.00 0.00 42.46 37.85 4trx s ILE 5 CO -0.00 0.00 0.00 -1.84 -1.23 0.00 0.00 174.94 171.87 4trx n GLU 6 N -3.24 0.00 -3.73 2.79 0.00 -1.26 -4.77 120.64 110.43 4trx n GLU 6 Ca 0.12 0.00 -0.14 0.00 0.00 0.00 0.00 57.16 57.14 4trx n GLU 6 Cb 0.60 -0.39 -0.04 0.00 0.00 0.00 0.00 31.44 31.61 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 -1.01 -0.96 -0.03 -1.84 3.41 -1.26 -4.51 113.62 107.41 4trx n SER 7 Ca 0.00 -2.71 -0.14 0.00 -0.26 0.00 0.00 58.87 55.76 4trx n SER 7 Cb 0.00 1.91 -0.10 0.00 -0.26 0.00 0.00 64.21 65.76 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 0.13 -1.08 4.33 3.64 -1.96 -2.21 116.57 119.43 4trx h LYS 8 Ca -0.22 -0.09 0.29 0.00 -1.27 0.00 0.00 60.65 59.36 4trx h LYS 8 Cb 1.02 0.01 -0.08 0.00 -0.41 0.00 0.00 32.23 32.77 4trx h LYS 8 CO 0.31 0.70 0.71 1.15 -2.27 0.00 0.00 179.45 180.05 4trx h THR 9 N -0.41 0.48 0.20 1.00 2.02 -2.00 -0.73 112.91 113.47 4trx h THR 9 Ca -0.00 -0.10 -0.01 0.00 0.77 0.00 0.00 66.41 67.07 4trx h THR 9 Cb 0.70 0.18 0.00 0.00 -1.74 0.00 0.00 68.15 67.29 4trx h THR 9 CO 0.02 0.05 -0.10 0.00 0.37 0.00 0.00 175.52 175.87 4trx h ALA 10 N 1.57 -0.27 -1.59 6.16 0.00 -1.94 -2.81 119.26 120.38 4trx h ALA 10 Ca 0.59 -0.19 0.47 0.00 0.00 0.00 0.00 54.91 55.78 4trx h ALA 10 Cb 1.72 0.10 -0.08 0.00 0.00 0.00 0.00 17.79 19.54 4trx h ALA 10 CO -0.23 -0.31 1.13 0.35 0.00 0.00 0.00 179.25 180.19 4trx h PHE 11 N -0.95 0.10 0.04 0.00 3.57 -0.52 1.27 116.94 120.44 4trx h PHE 11 Ca -0.03 0.00 -0.27 0.00 3.53 0.00 0.00 57.97 61.20 4trx h PHE 11 Cb 0.46 -0.03 0.02 0.00 2.79 0.00 0.00 35.95 39.20 4trx h PHE 11 CO 0.06 -0.03 -1.11 0.37 -2.23 0.00 0.00 178.31 175.38 4trx h GLN 12 N 0.03 0.64 -0.27 1.11 5.75 -1.28 -3.15 115.11 117.94 4trx h GLN 12 Ca 0.79 -0.75 -0.17 0.00 -0.15 0.00 0.00 58.65 58.37 4trx h GLN 12 Cb 3.03 0.23 -0.00 0.00 1.07 0.00 0.00 27.48 31.80 4trx h GLN 12 CO -0.08 1.32 -0.51 0.93 -2.65 0.00 0.00 178.83 177.84 4trx h GLU 13 N 0.34 0.76 -0.65 1.69 4.39 0.17 -2.88 114.58 118.40 4trx h GLU 13 Ca -0.14 -0.46 0.04 0.00 0.34 0.00 0.00 59.36 59.14 4trx h GLU 13 Cb 1.77 0.04 -0.05 0.00 -0.10 0.00 0.00 28.75 30.41 4trx h GLU 13 CO 0.21 1.08 0.38 0.00 -1.16 0.00 0.00 179.01 179.53 4trx h ALA 14 N 0.83 0.86 0.00 3.43 0.00 -0.81 0.22 119.26 123.80 4trx h ALA 14 Ca 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.93 4trx h ALA 14 Cb 1.09 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.71 4trx h ALA 14 CO 0.11 0.10 0.00 1.28 0.00 0.00 0.00 179.25 180.74 4trx n LEU 15 N -4.74 0.24 0.03 0.00 4.77 -1.18 -1.68 117.00 114.44 4trx n LEU 15 Ca 0.07 0.55 0.11 0.00 -0.03 0.00 0.00 56.01 56.72 4trx n LEU 15 Cb 0.12 -0.52 -0.05 0.00 -2.33 0.00 0.00 43.42 40.64 4trx n LEU 15 CO 0.31 -0.32 -0.24 -0.67 -1.33 0.00 0.00 177.39 175.13 4trx n ASP 16 N -1.76 0.50 -0.10 -1.43 -0.08 0.58 -4.02 116.55 110.24 4trx n ASP 16 Ca 0.03 -0.04 0.10 0.00 -1.51 0.00 0.00 54.79 53.38 4trx n ASP 16 Cb 0.21 1.10 -0.09 0.00 2.34 0.00 0.00 41.12 44.68 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 -2.05 4.41 1.32 -1.67 0.00 -0.03 -4.10 120.51 118.39 4trx n ALA 17 Ca -0.00 -0.59 0.11 0.00 0.00 0.00 0.00 53.44 52.96 4trx n ALA 17 Cb 0.50 -0.74 0.41 0.00 0.00 0.00 0.00 19.45 19.62 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 -1.17 2.53 -0.65 0.00 0.00 -0.68 -4.99 120.51 115.56 4trx n ALA 18 Ca 0.05 -0.48 0.00 0.00 0.00 0.00 0.00 53.44 53.00 4trx n ALA 18 Cb 0.35 -1.12 0.00 0.00 0.00 0.00 0.00 19.45 18.68 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 1.12 2.04 0.00 0.00 0.00 -1.26 -3.55 105.19 103.54 4trx n GLY 19 Ca 0.17 0.10 0.00 0.00 0.00 0.00 0.00 46.02 46.29 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 10.66 0.57 -4.15 1.61 5.68 -1.26 -4.61 116.55 125.06 4trx n ASP 20 Ca 0.00 -0.01 -0.35 0.00 -0.50 0.00 0.00 54.79 53.93 4trx n ASP 20 Cb 0.00 0.13 0.07 0.00 -1.14 0.00 0.00 41.12 40.18 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 -0.19 -0.15 -1.59 0.11 5.02 -1.23 -4.02 118.16 116.11 4trx n LYS 21 Ca 0.00 -0.03 -0.43 0.00 -2.02 0.00 0.00 58.31 55.83 4trx n LYS 21 Cb 0.00 -1.31 -0.00 0.00 -0.02 0.00 0.00 35.03 33.69 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 1.71 2.04 -3.76 -0.35 7.99 -1.26 -4.70 117.00 118.67 4trx n LEU 22 Ca 0.01 1.12 -0.30 0.00 -0.01 0.00 0.00 56.01 56.83 4trx n LEU 22 Cb 0.56 -1.31 -0.15 0.00 -0.11 0.00 0.00 43.42 42.41 4trx n LEU 22 CO 0.52 -1.47 -0.34 -0.69 -1.51 0.00 0.00 177.39 173.90 4trx s VAL 23 N -1.16 0.94 -0.22 4.08 1.01 -0.85 -2.34 120.40 121.86 4trx s VAL 23 Ca 0.60 -1.35 -0.11 0.00 0.00 0.00 0.00 61.98 61.12 4trx s VAL 23 Cb -0.64 -1.66 -0.05 0.00 0.00 0.00 0.00 36.38 34.03 4trx s VAL 23 CO 0.59 -0.60 0.18 -0.69 0.00 0.00 0.00 175.10 174.58 4trx s VAL 24 N 1.59 5.36 0.10 2.92 1.01 -1.04 -0.56 120.40 129.78 4trx s VAL 24 Ca 0.08 0.25 0.02 0.00 0.00 0.00 0.00 61.98 62.33 4trx s VAL 24 Cb -0.17 -3.52 -0.04 0.00 0.00 0.00 0.00 36.38 32.65 4trx s VAL 24 CO -0.22 0.38 0.15 -0.69 0.00 0.00 0.00 175.10 174.72 4trx s VAL 25 N 0.78 4.88 -0.58 2.92 1.01 0.44 -2.58 120.40 127.26 4trx s VAL 25 Ca 0.09 -0.70 0.04 0.00 0.00 0.00 0.00 61.98 61.41 4trx s VAL 25 Cb -0.13 -3.40 0.14 0.00 0.00 0.00 0.00 36.38 32.99 4trx s VAL 25 CO 0.02 0.06 0.34 -0.62 0.00 0.00 0.00 175.10 174.91 4trx s ASP 26 N -2.65 4.54 -0.85 3.32 2.15 -0.84 -1.65 116.67 120.68 4trx s ASP 26 Ca 0.32 -3.21 -0.25 0.00 0.43 0.00 0.00 52.55 49.84 4trx s ASP 26 Cb -0.12 -1.66 0.02 0.00 -0.30 0.00 0.00 42.92 40.86 4trx s ASP 26 CO 0.25 -0.21 1.50 -0.36 -0.17 0.00 0.00 175.17 176.18 4trx s PHE 27 N -0.57 2.24 0.00 -5.34 0.08 0.19 -2.43 117.98 112.14 4trx s PHE 27 Ca 0.19 -0.16 0.00 0.00 0.12 0.00 0.00 56.93 57.08 4trx s PHE 27 Cb -0.20 -4.52 0.00 0.00 -0.57 0.00 0.00 43.02 37.73 4trx s PHE 27 CO -0.04 -2.01 0.00 -1.13 -0.10 0.00 0.00 175.22 171.93 4trx n SER 28 N 10.19 0.00 -4.53 1.36 3.41 -1.00 -0.46 113.62 122.59 4trx n SER 28 Ca 0.21 -0.87 -0.36 0.00 -0.26 0.00 0.00 58.87 57.60 4trx n SER 28 Cb 0.50 0.00 -0.11 0.00 -0.26 0.00 0.00 64.21 64.34 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 -1.56 3.28 0.02 7.33 0.00 -1.26 -2.50 121.76 127.06 4trx s ALA 29 Ca 0.00 -0.97 0.13 0.00 0.00 0.00 0.00 51.96 51.11 4trx s ALA 29 Cb 0.00 -2.04 0.09 0.00 0.00 0.00 0.00 23.12 21.17 4trx s ALA 29 CO 0.00 -0.22 1.45 0.00 0.00 0.00 0.00 175.76 176.98 4trx h THR 30 N 5.27 1.20 -0.01 0.00 1.03 -1.95 -3.29 112.91 115.16 4trx h THR 30 Ca -0.37 -2.52 -0.10 0.00 -0.01 0.00 0.00 66.41 63.42 4trx h THR 30 Cb 1.18 2.47 0.01 0.00 -1.07 0.00 0.00 68.15 70.74 4trx h THR 30 CO 0.62 0.65 -0.37 4.11 -0.01 0.00 0.00 175.52 180.52 4trx h TRP 31 N 0.00 0.39 -2.02 0.00 5.08 -2.00 -3.46 115.95 113.94 4trx h TRP 31 Ca -0.01 -0.21 -0.51 0.00 1.08 0.00 0.00 58.89 59.24 4trx h TRP 31 Cb 1.42 -0.05 0.24 0.00 -3.00 0.00 0.00 29.16 27.77 4trx h TRP 31 CO 0.00 1.00 -1.76 0.00 -1.28 0.00 0.00 178.44 176.40 4trx n GLY 33 N 2.90 -0.54 0.25 0.00 0.00 -1.26 -4.09 105.19 102.45 4trx n GLY 33 Ca 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 46.02 46.02 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 -0.14 0.25 -0.40 1.61 0.11 -1.96 0.53 132.00 131.99 4trx h PRO 34 Ca 0.00 -0.01 0.07 0.00 0.11 0.00 0.00 66.00 66.16 4trx h PRO 34 Cb 0.11 -0.06 -0.06 0.00 0.11 0.00 0.00 31.00 31.11 4trx h PRO 34 CO 0.00 0.16 0.04 0.00 -0.21 0.00 0.00 178.00 177.99 4trx h LYS 36 N 0.15 0.00 -0.22 0.00 3.64 -1.34 -3.07 116.57 115.72 4trx h LYS 36 Ca 0.20 0.00 0.06 0.00 -1.27 0.00 0.00 60.65 59.64 4trx h LYS 36 Cb 0.26 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.07 4trx h LYS 36 CO -0.29 0.46 0.77 1.98 -2.27 0.00 0.00 179.45 180.10 4trx h MET 37 N 0.00 0.00 -0.99 1.90 4.05 0.15 2.33 114.93 122.36 4trx h MET 37 Ca -0.00 0.00 -0.29 0.00 -0.28 0.00 0.00 59.70 59.12 4trx h MET 37 Cb 1.09 0.00 -0.17 0.00 -0.80 0.00 0.00 31.60 31.72 4trx h MET 37 CO 0.06 0.00 0.37 -0.89 0.23 0.00 0.00 176.91 176.68 4trx n ILE 38 N -2.88 2.26 0.01 1.77 2.08 -1.16 -4.34 119.36 117.09 4trx n ILE 38 Ca 0.04 -1.11 -0.19 0.00 0.56 0.00 0.00 62.75 62.05 4trx n ILE 38 Cb 0.86 -0.68 -0.14 0.00 -0.75 0.00 0.00 39.64 38.93 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 0.65 0.21 0.00 0.38 3.64 0.37 -2.76 116.57 119.07 4trx h LYS 39 Ca 0.36 -0.36 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 4trx h LYS 39 Cb 2.07 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 34.02 4trx h LYS 39 CO 0.63 1.17 0.00 -2.30 -2.27 0.00 0.00 179.45 176.68 4trx n PRO 40 N -4.20 0.07 -0.10 1.90 -0.02 -1.26 0.47 135.00 131.86 4trx n PRO 40 Ca -0.17 0.22 -0.21 0.00 -2.02 0.00 0.00 63.50 61.33 4trx n PRO 40 Cb 0.76 -1.50 -0.07 0.00 -0.02 0.00 0.00 33.50 32.67 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 -1.26 0.00 0.07 6.00 3.01 -1.24 -4.01 117.46 120.03 4trx n PHE 41 Ca 0.02 0.00 -0.13 0.00 1.01 0.00 0.00 57.45 58.35 4trx n PHE 41 Cb 0.03 -0.71 -0.14 0.00 -0.01 0.00 0.00 39.48 38.66 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 -0.72 0.31 -0.00 1.38 3.57 -1.25 -3.26 116.94 116.97 4trx h PHE 42 Ca -0.50 -0.22 0.00 0.00 3.53 0.00 0.00 57.97 60.78 4trx h PHE 42 Cb 1.43 -0.01 0.00 0.00 2.79 0.00 0.00 35.95 40.15 4trx h PHE 42 CO -0.07 1.21 -0.18 1.58 -2.23 0.00 0.00 178.31 178.62 4trx n HIS 43 N -3.42 0.00 1.13 0.41 -0.00 0.18 -3.26 115.22 110.25 4trx n HIS 43 Ca -0.09 0.00 0.13 0.00 0.46 0.00 0.00 57.72 58.21 4trx n HIS 43 Cb 1.01 -0.34 0.34 0.00 -0.12 0.00 0.00 29.99 30.88 4trx n HIS 43 CO 0.00 0.00 0.00 0.43 0.46 0.00 0.00 176.34 177.23 4trx n SER 44 N -1.37 0.69 0.00 0.26 7.64 -1.21 -3.60 113.62 116.04 4trx n SER 44 Ca 0.08 -0.51 0.14 0.00 1.01 0.00 0.00 58.87 59.60 4trx n SER 44 Cb 0.32 0.15 0.62 0.00 -1.01 0.00 0.00 64.21 64.29 4trx n SER 44 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 4trx n LEU 45 N -1.12 0.00 0.14 -3.43 4.77 -1.20 -3.44 117.00 112.73 4trx n LEU 45 Ca 0.09 0.50 0.15 0.00 -0.03 0.00 0.00 56.01 56.71 4trx n LEU 45 Cb 0.34 -0.50 0.69 0.00 -2.33 0.00 0.00 43.42 41.62 4trx n LEU 45 CO 0.30 0.00 1.13 -1.28 -1.33 0.00 0.00 177.39 176.21 4trx h SER 46 N 0.00 0.00 0.01 -1.43 0.87 -1.78 -1.48 113.55 109.74 4trx h SER 46 Ca 0.00 0.00 -0.41 0.00 -1.23 0.00 0.00 61.79 60.15 4trx h SER 46 Cb 0.50 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 62.40 4trx h SER 46 CO 0.00 0.00 -2.41 -0.62 -0.53 0.00 0.00 176.83 173.27 4trx n GLU 47 N -4.37 0.63 0.04 2.24 1.02 -1.22 -4.42 120.64 114.56 4trx n GLU 47 Ca 0.03 0.22 -0.01 0.00 -0.02 0.00 0.00 57.16 57.38 4trx n GLU 47 Cb 0.35 -1.54 -0.01 0.00 -0.02 0.00 0.00 31.44 30.23 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 -0.44 -0.09 -4.76 3.49 1.63 -1.59 -3.32 116.57 111.49 4trx h LYS 48 Ca -0.61 0.01 -0.73 0.00 -0.85 0.00 0.00 60.65 58.47 4trx h LYS 48 Cb 1.77 0.02 -0.18 0.00 -0.60 0.00 0.00 32.23 33.24 4trx h LYS 48 CO -0.22 -0.06 1.29 0.71 -3.45 0.00 0.00 179.45 177.73 4trx s TYR 49 N -3.21 3.48 -1.16 1.91 2.02 -0.57 -4.74 117.35 115.08 4trx s TYR 49 Ca -0.01 -2.08 0.27 0.00 -0.37 0.00 0.00 57.07 54.88 4trx s TYR 49 Cb 0.00 -4.30 1.24 0.00 -0.40 0.00 0.00 41.96 38.50 4trx s TYR 49 CO 0.04 -1.40 1.90 -1.13 -1.57 0.00 0.00 175.55 173.39 4trx n SER 50 N 5.69 0.00 0.08 2.29 3.41 -1.25 -2.92 113.62 120.92 4trx n SER 50 Ca 0.35 0.28 0.04 0.00 -0.26 0.00 0.00 58.87 59.29 4trx n SER 50 Cb 0.43 -0.42 -0.03 0.00 -0.26 0.00 0.00 64.21 63.93 4trx n SER 50 CO 0.00 0.00 0.00 -1.13 -0.16 0.00 0.00 175.04 173.75 4trx h ASN 51 N 0.00 0.00 -2.72 4.04 -0.73 -1.93 -3.46 115.58 110.78 4trx h ASN 51 Ca 0.00 0.00 -0.66 0.00 1.87 0.00 0.00 56.30 57.51 4trx h ASN 51 Cb 0.39 0.00 -0.07 0.00 0.27 0.00 0.00 38.32 38.91 4trx h ASN 51 CO 0.00 0.36 -0.46 -0.69 -0.37 0.00 0.00 177.43 176.27 4trx s VAL 52 N -3.08 5.47 0.15 2.57 1.01 -1.15 -4.71 120.40 120.66 4trx s VAL 52 Ca -0.01 0.25 -0.14 0.00 0.00 0.00 0.00 61.98 62.08 4trx s VAL 52 Cb 0.09 -3.43 -0.07 0.00 0.00 0.00 0.00 36.38 32.97 4trx s VAL 52 CO 0.79 0.60 0.55 -0.63 0.00 0.00 0.00 175.10 176.42 4trx s ILE 53 N -0.92 4.86 -0.00 2.22 1.09 -0.99 -4.83 121.20 122.62 4trx s ILE 53 Ca 0.15 0.81 0.04 0.00 -1.10 0.00 0.00 60.65 60.56 4trx s ILE 53 Cb -0.12 -3.73 -0.01 0.00 -1.06 0.00 0.00 42.46 37.54 4trx s ILE 53 CO 0.04 0.22 -0.14 -0.36 -0.10 0.00 0.00 174.94 174.60 4trx s PHE 54 N -1.49 1.24 0.16 3.97 0.08 -1.26 -2.51 117.98 118.17 4trx s PHE 54 Ca 0.39 -0.25 0.06 0.00 0.12 0.00 0.00 56.93 57.24 4trx s PHE 54 Cb -0.15 -0.79 -0.04 0.00 -0.57 0.00 0.00 43.02 41.47 4trx s PHE 54 CO 0.19 -0.01 -0.12 -0.51 -0.10 0.00 0.00 175.22 174.67 4trx s LEU 55 N -0.46 2.51 -0.20 -0.37 1.02 -1.07 -1.55 118.68 118.58 4trx s LEU 55 Ca 0.05 -0.97 -0.03 0.00 0.02 0.00 0.00 54.13 53.20 4trx s LEU 55 Cb -0.06 -0.50 0.06 0.00 0.02 0.00 0.00 46.19 45.72 4trx s LEU 55 CO -0.00 -0.24 0.05 -0.70 0.02 0.00 0.00 176.35 175.48 4trx s GLU 56 N -3.47 0.54 -0.13 1.70 2.12 0.91 -1.99 118.70 118.38 4trx s GLU 56 Ca 0.17 -0.38 -0.08 0.00 0.36 0.00 0.00 54.97 55.03 4trx s GLU 56 Cb -0.00 -2.04 -0.04 0.00 0.26 0.00 0.00 34.13 32.30 4trx s GLU 56 CO 0.03 -0.67 0.15 0.08 -0.54 0.00 0.00 175.26 174.32 4trx s VAL 57 N 1.91 5.46 -0.36 3.70 1.01 -1.02 -2.99 120.40 128.11 4trx s VAL 57 Ca 0.00 0.24 -0.12 0.00 0.00 0.00 0.00 61.98 62.10 4trx s VAL 57 Cb -0.17 -3.43 0.00 0.00 0.00 0.00 0.00 36.38 32.78 4trx s VAL 57 CO -0.09 0.58 0.23 -0.62 0.00 0.00 0.00 175.10 175.20 4trx s ASP 58 N -0.74 5.91 0.00 3.32 -1.08 -1.26 -2.38 116.67 120.45 4trx s ASP 58 Ca 0.14 -0.70 0.00 0.00 -0.52 0.00 0.00 52.55 51.47 4trx s ASP 58 Cb -0.12 -2.10 0.00 0.00 -1.46 0.00 0.00 42.92 39.24 4trx s ASP 58 CO 0.03 -0.32 0.26 1.33 0.52 0.00 0.00 175.17 177.00 4trx n VAL 59 N 5.08 0.04 -0.11 1.11 0.24 -1.04 -2.04 118.33 121.60 4trx n VAL 59 Ca -0.12 0.00 -0.21 0.00 -2.04 0.00 0.00 64.34 61.97 4trx n VAL 59 Cb 0.48 -0.29 -0.08 0.00 -1.47 0.00 0.00 33.84 32.48 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 0.30 1.91 -0.01 -1.34 2.03 -1.26 -4.50 116.55 113.68 4trx n ASP 60 Ca 0.00 0.40 0.06 0.00 0.52 0.00 0.00 54.79 55.77 4trx n ASP 60 Cb 0.13 -0.85 -0.09 0.00 -0.72 0.00 0.00 41.12 39.59 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 -4.38 2.26 -2.03 1.67 2.03 -1.20 -4.48 116.55 110.43 4trx n ASP 61 Ca -0.36 0.00 -0.21 0.00 0.52 0.00 0.00 54.79 54.74 4trx n ASP 61 Cb 0.69 1.55 0.13 0.00 -0.72 0.00 0.00 41.12 42.76 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 1.03 0.00 0.10 0.00 1.08 -1.78 -0.83 115.11 114.71 4trx h GLN 63 Ca 0.51 0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.70 4trx h GLN 63 Cb 2.11 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 29.54 4trx h GLN 63 CO 0.98 0.00 -0.05 0.38 -0.95 0.00 0.00 178.83 179.19 4trx h ASP 64 N 0.00 -0.11 -0.77 1.46 2.03 -1.95 -1.62 116.42 115.46 4trx h ASP 64 Ca 0.00 -0.39 -0.01 0.00 -0.73 0.00 0.00 57.03 55.90 4trx h ASP 64 Cb 0.58 0.03 -0.04 0.00 -0.83 0.00 0.00 39.33 39.08 4trx h ASP 64 CO 0.00 0.35 0.42 0.58 -1.03 0.00 0.00 179.24 179.57 4trx h VAL 65 N -0.61 1.23 -0.34 4.15 2.07 -1.51 -2.04 116.25 119.20 4trx h VAL 65 Ca -0.01 -0.57 0.01 0.00 0.82 0.00 0.00 66.70 66.95 4trx h VAL 65 Cb 0.49 0.21 -0.02 0.00 -1.52 0.00 0.00 31.29 30.45 4trx h VAL 65 CO 0.02 0.26 0.20 0.00 0.02 0.00 0.00 177.57 178.07 4trx h ALA 66 N 1.22 0.42 0.00 1.67 0.00 -1.47 0.17 119.26 121.27 4trx h ALA 66 Ca 0.27 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.17 4trx h ALA 66 Cb 0.03 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.72 4trx h ALA 66 CO -0.04 -0.15 0.00 0.45 0.00 0.00 0.00 179.25 179.51 4trx n SER 67 N -4.89 0.06 0.05 0.00 2.88 -0.61 -1.26 113.62 109.84 4trx n SER 67 Ca -0.00 0.52 -0.09 0.00 -1.33 0.00 0.00 58.87 57.97 4trx n SER 67 Cb 0.05 -0.53 -0.13 0.00 -0.75 0.00 0.00 64.21 62.85 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 0.04 -0.01 -1.46 4.81 0.03 -3.23 114.58 114.75 4trx h GLU 68 Ca 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 59.36 59.16 4trx h GLU 68 Cb 0.13 0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.54 4trx h GLU 68 CO 0.00 0.91 -0.34 0.00 -0.73 0.00 0.00 179.01 178.85 4trx n GLU 70 N -0.10 -6.23 -1.05 0.00 2.13 -0.58 -4.96 120.64 109.86 4trx n GLU 70 Ca 0.11 0.79 -0.29 0.00 0.66 0.00 0.00 57.16 58.43 4trx n GLU 70 Cb 0.43 -5.70 0.17 0.00 0.27 0.00 0.00 31.44 26.61 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 -3.43 2.40 0.00 6.31 1.01 -1.19 -4.97 120.40 120.53 4trx s VAL 71 Ca 0.01 0.13 0.00 0.00 0.00 0.00 0.00 61.98 62.12 4trx s VAL 71 Cb -0.00 -2.51 0.00 0.00 0.00 0.00 0.00 36.38 33.87 4trx s VAL 71 CO 0.75 -0.17 0.14 1.17 0.00 0.00 0.00 175.10 176.99 4trx n LYS 72 N -4.14 0.00 0.00 2.72 4.81 -1.26 -5.01 118.16 115.29 4trx n LYS 72 Ca 0.06 -0.14 0.00 0.00 -0.87 0.00 0.00 58.31 57.37 4trx n LYS 72 Cb 0.55 -0.40 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 -0.15 5.12 0.47 0.00 -4.23 -1.26 -3.94 115.64 111.65 4trx s THR 74 Ca 0.00 -0.66 -0.20 0.00 -1.18 0.00 0.00 61.69 59.65 4trx s THR 74 Cb 0.00 -3.57 -0.09 0.00 1.34 0.00 0.00 72.50 70.18 4trx s THR 74 CO 0.00 0.01 0.99 -2.16 -0.54 0.00 0.00 174.62 172.92 4trx s PRO 75 N -2.87 4.01 -0.11 3.99 0.04 -1.26 -4.95 135.00 133.85 4trx s PRO 75 Ca 0.33 1.18 -0.01 0.00 0.04 0.00 0.00 61.00 62.55 4trx s PRO 75 Cb -0.12 -2.14 0.03 0.00 0.04 0.00 0.00 34.50 32.32 4trx s PRO 75 CO 0.27 -0.23 -0.04 0.99 0.04 0.00 0.00 177.00 178.03 4trx s THR 76 N -2.18 0.79 -0.09 1.26 2.01 0.39 -2.64 115.64 115.18 4trx s THR 76 Ca 0.63 -0.23 -0.16 0.00 0.31 0.00 0.00 61.69 62.25 4trx s THR 76 Cb -0.12 -0.92 -0.05 0.00 0.01 0.00 0.00 72.50 71.42 4trx s THR 76 CO 0.19 0.25 0.40 -0.36 -0.69 0.00 0.00 174.62 174.41 4trx s PHE 77 N 1.79 3.57 0.12 4.92 0.08 -0.94 -0.64 117.98 126.88 4trx s PHE 77 Ca 0.04 0.84 0.09 0.00 0.12 0.00 0.00 56.93 58.01 4trx s PHE 77 Cb -0.13 -2.40 -0.04 0.00 -0.57 0.00 0.00 43.02 39.89 4trx s PHE 77 CO -0.07 0.36 -0.22 -0.65 -0.10 0.00 0.00 175.22 174.54 4trx s GLN 78 N -0.02 1.19 -0.22 0.44 -0.21 -0.66 -1.66 119.66 118.53 4trx s GLN 78 Ca 0.22 -1.23 -0.01 0.00 0.02 0.00 0.00 55.36 54.37 4trx s GLN 78 Cb -0.15 -1.47 0.02 0.00 1.00 0.00 0.00 33.01 32.41 4trx s GLN 78 CO 0.09 0.34 -0.12 -0.06 -2.12 0.00 0.00 175.29 173.43 4trx s PHE 79 N -1.26 2.95 0.07 0.91 0.40 0.13 -0.42 117.98 120.75 4trx s PHE 79 Ca 0.09 -1.54 0.07 0.00 -0.60 0.00 0.00 56.93 54.95 4trx s PHE 79 Cb -0.09 -2.00 -0.04 0.00 0.51 0.00 0.00 43.02 41.40 4trx s PHE 79 CO 0.05 -0.74 -0.16 -0.06 0.70 0.00 0.00 175.22 175.01 4trx s PHE 80 N 1.32 2.61 -0.04 0.36 0.08 0.28 -1.50 117.98 121.08 4trx s PHE 80 Ca 0.02 -0.23 -0.00 0.00 0.12 0.00 0.00 56.93 56.85 4trx s PHE 80 Cb -0.15 -1.44 0.03 0.00 -0.57 0.00 0.00 43.02 40.88 4trx s PHE 80 CO -0.08 0.32 0.00 0.21 -0.10 0.00 0.00 175.22 175.58 4trx s LYS 81 N -1.72 0.37 -0.14 0.44 2.20 0.69 -2.01 119.74 119.56 4trx s LYS 81 Ca 0.17 0.10 0.00 0.00 -0.36 0.00 0.00 55.97 55.88 4trx s LYS 81 Cb -0.11 -0.62 0.00 0.00 -1.51 0.00 0.00 37.83 35.60 4trx s LYS 81 CO 0.08 -0.19 0.00 1.17 -0.36 0.00 0.00 175.35 176.05 4trx n LYS 82 N 4.47 -1.92 -0.05 4.03 4.81 -1.26 0.10 118.16 128.34 4trx n LYS 82 Ca -0.20 0.34 0.00 0.00 -0.87 0.00 0.00 58.31 57.58 4trx n LYS 82 Cb 0.50 -4.06 0.00 0.00 0.02 0.00 0.00 35.03 31.50 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 0.49 1.58 2.83 3.14 0.00 -1.26 -5.05 105.19 106.91 4trx n GLY 83 Ca -0.01 -0.03 -0.18 0.00 0.00 0.00 0.00 46.02 45.79 4trx n GLY 83 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 4trx s GLN 84 N -0.70 0.45 0.29 1.61 0.74 0.28 -5.12 119.66 117.20 4trx s GLN 84 Ca 0.00 0.04 -0.29 0.00 0.05 0.00 0.00 55.36 55.16 4trx s GLN 84 Cb 0.00 -0.62 -0.10 0.00 1.10 0.00 0.00 33.01 33.39 4trx s GLN 84 CO 0.00 -0.14 1.37 0.21 -0.55 0.00 0.00 175.29 176.18 4trx s LYS 85 N 1.13 4.31 0.00 1.67 2.20 -1.26 -0.22 119.74 127.56 4trx s LYS 85 Ca -0.08 2.26 0.00 0.00 -0.36 0.00 0.00 55.97 57.79 4trx s LYS 85 Cb -0.14 -3.09 0.00 0.00 -1.51 0.00 0.00 37.83 33.09 4trx s LYS 85 CO -0.02 -0.31 0.00 1.33 -0.36 0.00 0.00 175.35 175.99 4trx n VAL 86 N 1.57 0.00 -3.83 4.02 0.24 -0.56 -4.90 118.33 114.87 4trx n VAL 86 Ca 0.03 0.00 -0.11 0.00 -2.04 0.00 0.00 64.34 62.22 4trx n VAL 86 Cb 0.41 0.02 -0.09 0.00 -1.47 0.00 0.00 33.84 32.71 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 -0.77 -0.01 -0.29 7.63 0.00 -1.19 -5.02 107.32 107.67 4trx s GLY 87 Ca 0.00 -0.12 -0.14 0.00 0.00 0.00 0.00 44.72 44.47 4trx s GLY 87 CO 0.00 -0.29 0.84 -1.83 0.00 0.00 0.00 173.10 171.82 4trx s GLU 88 N -2.11 0.46 -0.13 2.90 1.03 -1.26 0.17 118.70 119.76 4trx s GLU 88 Ca -0.09 1.00 -0.08 0.00 0.03 0.00 0.00 54.97 55.83 4trx s GLU 88 Cb -0.03 0.44 0.05 0.00 -0.80 0.00 0.00 34.13 33.78 4trx s GLU 88 CO -0.01 -0.13 0.31 -0.59 -1.33 0.00 0.00 175.26 173.51 4trx s PHE 89 N 2.21 -0.41 0.40 4.83 -0.12 -0.66 -5.02 117.98 119.20 4trx s PHE 89 Ca -0.06 0.95 0.08 0.00 -0.05 0.00 0.00 56.93 57.84 4trx s PHE 89 Cb -0.07 0.13 -0.02 0.00 -0.63 0.00 0.00 43.02 42.43 4trx s PHE 89 CO -0.18 -0.25 0.36 -1.54 -0.05 0.00 0.00 175.22 173.57 4trx s SER 90 N 1.00 5.08 0.00 1.98 1.04 -1.26 -2.22 113.70 119.33 4trx s SER 90 Ca -0.07 -0.71 0.00 0.00 0.48 0.00 0.00 55.95 55.65 4trx s SER 90 Cb -0.08 -0.63 0.00 0.00 0.10 0.00 0.00 66.02 65.41 4trx s SER 90 CO -0.07 -0.60 0.00 0.61 0.98 0.00 0.00 173.24 174.15 4trx n GLY 91 N -1.52 4.00 3.57 7.32 0.00 -1.08 -4.94 105.19 112.55 4trx n GLY 91 Ca 0.03 -1.37 -0.33 0.00 0.00 0.00 0.00 46.02 44.35 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 -1.18 2.22 -0.05 4.61 0.00 -1.26 -4.86 121.76 121.23 4trx s ALA 92 Ca 0.00 -2.24 -0.06 0.00 0.00 0.00 0.00 51.96 49.67 4trx s ALA 92 Cb 0.00 -4.64 0.01 0.00 0.00 0.00 0.00 23.12 18.50 4trx s ALA 92 CO 0.00 -4.56 0.16 1.21 0.00 0.00 0.00 175.76 172.56 4trx s ASN 93 N 6.09 -0.14 -0.05 0.00 3.04 -1.26 -5.05 114.94 117.56 4trx s ASN 93 Ca 0.63 0.24 -0.02 0.00 0.04 0.00 0.00 52.86 53.75 4trx s ASN 93 Cb -0.01 0.31 -0.02 0.00 -1.54 0.00 0.00 41.25 39.99 4trx s ASN 93 CO 0.08 -0.10 -0.07 0.29 -3.04 0.00 0.00 177.10 174.26 4trx n LYS 94 N 2.76 0.11 0.27 0.43 4.01 -1.26 -4.41 118.16 120.07 4trx n LYS 94 Ca -0.14 0.05 0.08 0.00 -0.51 0.00 0.00 58.31 57.78 4trx n LYS 94 Cb 0.58 -0.74 0.41 0.00 -0.51 0.00 0.00 35.03 34.77 4trx n LYS 94 CO 0.00 0.00 0.00 1.49 -1.11 0.00 0.00 177.40 177.78 4trx h GLU 95 N -0.17 0.00 0.09 1.97 4.57 -2.00 0.45 114.58 119.49 4trx h GLU 95 Ca -0.13 0.00 -0.19 0.00 -1.18 0.00 0.00 59.36 57.85 4trx h GLU 95 Cb 1.13 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.72 4trx h GLU 95 CO -0.07 0.00 -0.95 -0.22 -1.18 0.00 0.00 179.01 176.59 4trx h LYS 96 N 0.00 0.20 -0.97 1.92 3.64 -2.01 -3.33 116.57 116.02 4trx h LYS 96 Ca 0.00 -0.34 0.31 0.00 -1.27 0.00 0.00 60.65 59.35 4trx h LYS 96 Cb 1.04 0.13 -0.15 0.00 -0.41 0.00 0.00 32.23 32.83 4trx h LYS 96 CO 0.00 1.16 0.45 -0.07 -2.27 0.00 0.00 179.45 178.73 4trx h LEU 97 N -0.52 0.32 0.00 5.20 3.38 -0.30 0.28 115.31 123.67 4trx h LEU 97 Ca -0.20 0.20 0.00 0.00 0.09 0.00 0.00 57.88 57.97 4trx h LEU 97 Cb 1.55 0.20 0.00 0.00 0.09 0.00 0.00 40.66 42.49 4trx h LEU 97 CO 0.06 -0.18 0.00 1.21 0.09 0.00 0.00 178.44 179.62 4trx n GLU 98 N -5.14 0.00 -0.19 1.13 2.13 -1.18 -0.31 120.64 117.08 4trx n GLU 98 Ca 0.29 0.50 0.00 0.00 0.66 0.00 0.00 57.16 58.62 4trx n GLU 98 Cb 0.92 -1.43 0.09 0.00 0.27 0.00 0.00 31.44 31.30 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 -1.87 0.58 -0.49 4.31 0.00 -1.51 0.05 119.26 120.34 4trx h ALA 99 Ca 0.00 0.17 0.10 0.00 0.00 0.00 0.00 54.91 55.18 4trx h ALA 99 Cb 0.00 0.30 -0.10 0.00 0.00 0.00 0.00 17.79 17.99 4trx h ALA 99 CO 0.00 -0.38 -0.18 1.15 0.00 0.00 0.00 179.25 179.84 4trx h THR 100 N 0.13 0.42 -0.83 0.00 2.02 -0.36 0.38 112.91 114.66 4trx h THR 100 Ca 0.31 0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.56 4trx h THR 100 Cb 0.48 0.42 -0.06 0.00 -1.74 0.00 0.00 68.15 67.25 4trx h THR 100 CO -0.49 0.00 0.50 0.40 0.37 0.00 0.00 175.52 176.30 4trx h ILE 101 N -0.06 1.00 0.00 3.11 2.04 0.12 0.68 117.51 124.39 4trx h ILE 101 Ca 0.23 -0.31 0.00 0.00 1.00 0.00 0.00 64.86 65.79 4trx h ILE 101 Cb 0.42 0.02 0.00 0.00 -0.74 0.00 0.00 36.82 36.52 4trx h ILE 101 CO -0.54 0.16 0.00 -1.13 0.00 0.00 0.00 178.15 176.65 4trx h ASN 102 N 0.90 0.00 -0.08 1.72 -0.73 0.10 0.42 115.58 117.90 4trx h ASN 102 Ca 0.38 0.00 -0.08 0.00 1.87 0.00 0.00 56.30 58.46 4trx h ASN 102 Cb 0.23 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.82 4trx h ASN 102 CO -0.19 0.00 -0.26 -0.08 -0.37 0.00 0.00 177.43 176.52 4trx h GLU 103 N 0.00 0.33 -0.00 6.67 4.57 0.23 -3.32 114.58 123.06 4trx h GLU 103 Ca 0.00 -0.24 0.00 0.00 -1.18 0.00 0.00 59.36 57.94 4trx h GLU 103 Cb 0.03 0.04 0.00 0.00 -0.16 0.00 0.00 28.75 28.66 4trx h GLU 103 CO 0.00 0.86 -0.85 1.28 -1.18 0.00 0.00 179.01 179.12 4trx n LEU 104 N -4.47 1.05 0.00 1.64 4.77 -0.75 -5.12 117.00 114.12 4trx n LEU 104 Ca -0.08 -0.54 0.00 0.00 -0.03 0.00 0.00 56.01 55.37 4trx n LEU 104 Cb 0.46 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.55 4trx n LEU 104 CO 0.41 0.25 0.09 0.55 -1.33 0.00 0.00 177.39 177.36