#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3a6n s HIS 39 N 0.00 3.84 -0.12 6.00 2.46 -1.26 -5.07 115.29 121.15 3a6n s HIS 39 Ca 0.00 1.56 -0.06 0.00 0.47 0.00 0.00 55.06 57.04 3a6n s HIS 39 Cb 0.00 -2.78 0.05 0.00 -0.13 0.00 0.00 32.58 29.72 3a6n s HIS 39 CO 0.00 0.43 0.27 0.50 -2.47 0.00 0.00 174.74 173.47 3a6n s ARG 40 N -0.74 0.22 0.33 2.88 3.52 -1.26 -5.15 118.95 118.76 3a6n s ARG 40 Ca 0.37 0.59 -0.26 0.00 -0.13 0.00 0.00 55.73 56.29 3a6n s ARG 40 Cb -0.22 -0.10 -0.10 0.00 -1.56 0.00 0.00 34.95 32.97 3a6n s ARG 40 CO 0.25 -0.18 0.98 0.71 -0.81 0.00 0.00 175.30 176.25 3a6n s TYR 41 N 1.40 3.60 0.43 5.12 2.02 -1.26 -5.02 117.35 123.64 3a6n s TYR 41 Ca -0.08 1.75 -0.24 0.00 -0.37 0.00 0.00 57.07 58.13 3a6n s TYR 41 Cb -0.10 -2.99 -0.08 0.00 -0.40 0.00 0.00 41.96 38.38 3a6n s TYR 41 CO -0.09 -0.01 1.14 1.03 -1.57 0.00 0.00 175.55 176.05 3a6n s ARG 42 N -2.08 3.93 0.08 -0.62 0.52 -1.26 -4.92 118.95 114.60 3a6n s ARG 42 Ca 0.51 1.73 -0.35 0.00 -0.52 0.00 0.00 55.73 57.10 3a6n s ARG 42 Cb -0.20 -2.51 -0.14 0.00 0.52 0.00 0.00 34.95 32.61 3a6n s ARG 42 CO 0.26 -0.39 1.60 -0.35 0.02 0.00 0.00 175.30 176.44 3a6n n PRO 43 N -0.24 1.92 0.00 3.54 -0.04 -1.26 -1.60 135.00 137.32 3a6n n PRO 43 Ca 0.06 0.69 0.00 0.00 -0.04 0.00 0.00 63.50 64.21 3a6n n PRO 43 Cb 0.48 -2.45 0.00 0.00 -0.04 0.00 0.00 33.50 31.49 3a6n n PRO 43 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3a6n n GLY 44 N 3.48 2.59 0.25 0.55 0.00 -1.26 -4.92 105.19 105.88 3a6n n GLY 44 Ca 0.19 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.10 3a6n n GLY 44 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3a6n h THR 45 N 0.00 1.28 0.11 2.61 2.02 -1.66 -1.48 112.91 115.79 3a6n h THR 45 Ca 0.00 -1.54 -0.27 0.00 0.77 0.00 0.00 66.41 65.37 3a6n h THR 45 Cb 0.00 1.42 0.01 0.00 -1.74 0.00 0.00 68.15 67.83 3a6n h THR 45 CO 0.00 0.50 -1.19 0.58 0.37 0.00 0.00 175.52 175.78 3a6n h VAL 46 N 0.65 1.48 -0.35 3.16 2.07 -1.92 -2.91 116.25 118.43 3a6n h VAL 46 Ca 0.06 -2.95 0.04 0.00 0.82 0.00 0.00 66.70 64.68 3a6n h VAL 46 Cb 0.92 2.86 -0.04 0.00 -1.52 0.00 0.00 31.29 33.51 3a6n h VAL 46 CO 0.08 0.86 0.10 0.00 0.02 0.00 0.00 177.57 178.64 3a6n h ALA 47 N 0.60 0.40 -0.91 1.67 0.00 -1.88 0.19 119.26 119.33 3a6n h ALA 47 Ca -0.13 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 3a6n h ALA 47 Cb 1.91 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 19.69 3a6n h ALA 47 CO 0.20 -0.29 0.54 -0.07 0.00 0.00 0.00 179.25 179.62 3a6n h LEU 48 N 0.24 1.11 -0.56 0.00 3.38 -1.32 -1.65 115.31 116.51 3a6n h LEU 48 Ca 0.16 -0.08 -0.03 0.00 0.09 0.00 0.00 57.88 58.03 3a6n h LEU 48 Cb 0.15 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.60 3a6n h LEU 48 CO -0.18 0.86 0.24 -0.09 0.09 0.00 0.00 178.44 179.36 3a6n h ARG 49 N 1.27 0.83 -0.64 1.13 2.43 -1.03 -1.26 114.38 117.11 3a6n h ARG 49 Ca 0.33 -0.14 -0.09 0.00 -0.81 0.00 0.00 59.98 59.27 3a6n h ARG 49 Cb -0.03 -0.14 -0.02 0.00 -0.42 0.00 0.00 29.97 29.36 3a6n h ARG 49 CO -0.06 0.70 0.05 0.93 -1.51 0.00 0.00 179.97 180.08 3a6n h GLU 50 N 0.77 1.10 -0.59 0.20 5.08 -0.27 -0.82 114.58 120.05 3a6n h GLU 50 Ca 0.19 -0.32 0.07 0.00 -1.00 0.00 0.00 59.36 58.30 3a6n h GLU 50 Cb 0.17 -0.11 -0.06 0.00 0.50 0.00 0.00 28.75 29.25 3a6n h GLU 50 CO -0.02 1.04 0.27 0.82 -1.00 0.00 0.00 179.01 180.12 3a6n h ILE 51 N 1.01 0.88 -0.30 3.13 2.04 -0.81 0.34 117.51 123.81 3a6n h ILE 51 Ca 0.19 -0.17 -0.09 0.00 1.00 0.00 0.00 64.86 65.78 3a6n h ILE 51 Cb 0.51 0.33 -0.01 0.00 -0.74 0.00 0.00 36.82 36.90 3a6n h ILE 51 CO 0.02 0.09 -0.20 0.03 0.00 0.00 0.00 178.15 178.10 3a6n h ARG 52 N 0.51 0.54 0.21 2.37 3.08 -0.83 -1.45 114.38 118.81 3a6n h ARG 52 Ca 0.28 -0.19 -0.01 0.00 0.07 0.00 0.00 59.98 60.13 3a6n h ARG 52 Cb 0.25 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.26 3a6n h ARG 52 CO -0.23 0.71 -0.10 -0.09 -1.07 0.00 0.00 179.97 179.20 3a6n h ARG 53 N 0.49 -0.27 0.00 0.04 2.43 0.25 -3.01 114.38 114.30 3a6n h ARG 53 Ca 0.08 0.02 -0.02 0.00 -0.81 0.00 0.00 59.98 59.25 3a6n h ARG 53 Cb 0.62 0.06 -0.00 0.00 -0.42 0.00 0.00 29.97 30.23 3a6n h ARG 53 CO 0.04 0.11 -0.08 1.88 -1.51 0.00 0.00 179.97 180.41 3a6n h TYR 54 N -0.81 0.00 0.00 2.20 0.05 -0.39 -1.41 116.97 116.61 3a6n h TYR 54 Ca -0.03 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.75 3a6n h TYR 54 Cb 0.51 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.25 3a6n h TYR 54 CO 0.06 0.08 -0.15 1.04 -1.05 0.00 0.00 178.16 178.15 3a6n n GLN 55 N -3.32 0.23 -0.01 4.88 6.02 -0.55 -3.53 117.38 121.09 3a6n n GLN 55 Ca -0.01 0.15 -0.15 0.00 -0.01 0.00 0.00 57.00 56.99 3a6n n GLN 55 Cb 0.27 -1.73 -0.14 0.00 1.02 0.00 0.00 30.24 29.66 3a6n n GLN 55 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 177.06 177.22 3a6n n LYS 56 N -2.11 0.69 -2.18 -1.09 4.81 -0.61 -4.95 118.16 112.72 3a6n n LYS 56 Ca 0.05 0.28 -0.27 0.00 -0.87 0.00 0.00 58.31 57.50 3a6n n LYS 56 Cb 0.42 -1.75 0.15 0.00 0.02 0.00 0.00 35.03 33.86 3a6n n LYS 56 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 3a6n s SER 57 N -6.55 3.74 0.00 3.14 1.04 -0.76 -5.04 113.70 109.27 3a6n s SER 57 Ca -0.13 0.08 0.00 0.00 0.48 0.00 0.00 55.95 56.37 3a6n s SER 57 Cb 0.07 -0.30 0.00 0.00 0.10 0.00 0.00 66.02 65.89 3a6n s SER 57 CO 0.80 -2.30 0.06 0.35 0.98 0.00 0.00 173.24 173.12 3a6n n THR 58 N -3.35 0.00 -0.99 2.02 -2.24 -1.26 -4.96 114.28 103.50 3a6n n THR 58 Ca 0.14 -0.07 -0.33 0.00 -2.27 0.00 0.00 64.05 61.53 3a6n n THR 58 Cb 0.60 1.77 0.14 0.00 -2.10 0.00 0.00 70.33 70.74 3a6n n THR 58 CO 0.00 0.00 0.00 -1.84 -0.57 0.00 0.00 175.07 172.66 3a6n n GLU 59 N -0.02 0.01 -2.18 -0.78 -0.00 -1.26 -4.94 120.64 111.47 3a6n n GLU 59 Ca 0.00 0.08 -0.38 0.00 -0.00 0.00 0.00 57.16 56.86 3a6n n GLU 59 Cb 0.19 -2.43 -0.01 0.00 -0.00 0.00 0.00 31.44 29.20 3a6n n GLU 59 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.13 176.62 3a6n s LEU 60 N -5.96 4.08 -0.01 -1.84 1.43 -1.26 -4.94 118.68 110.17 3a6n s LEU 60 Ca 0.72 2.43 0.19 0.00 -1.03 0.00 0.00 54.13 56.43 3a6n s LEU 60 Cb -0.27 -4.13 -0.25 0.00 0.03 0.00 0.00 46.19 41.57 3a6n s LEU 60 CO 0.53 -0.91 0.59 0.18 0.23 0.00 0.00 176.35 176.96 3a6n n LEU 61 N -0.29 0.41 -4.85 1.79 4.77 -1.26 -4.90 117.00 112.67 3a6n n LEU 61 Ca 0.06 -0.24 -0.38 0.00 -0.03 0.00 0.00 56.01 55.43 3a6n n LEU 61 Cb 0.46 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.49 3a6n n LEU 61 CO 0.50 0.10 0.02 -0.63 -1.33 0.00 0.00 177.39 176.06 3a6n s ILE 62 N -3.04 5.18 0.21 -0.08 1.01 -1.26 -5.04 121.20 118.18 3a6n s ILE 62 Ca -0.00 0.65 -0.31 0.00 0.00 0.00 0.00 60.65 60.99 3a6n s ILE 62 Cb 0.13 -3.62 -0.10 0.00 0.01 0.00 0.00 42.46 38.88 3a6n s ILE 62 CO 0.77 0.59 1.53 -0.13 0.00 0.00 0.00 174.94 177.70 3a6n s ARG 63 N -1.03 4.22 0.11 2.79 0.52 -1.26 -4.94 118.95 119.36 3a6n s ARG 63 Ca 0.21 2.37 -0.29 0.00 -0.52 0.00 0.00 55.73 57.50 3a6n s ARG 63 Cb -0.15 -3.12 -0.09 0.00 0.52 0.00 0.00 34.95 32.11 3a6n s ARG 63 CO 0.10 -0.55 1.61 0.87 0.02 0.00 0.00 175.30 177.36 3a6n h LYS 64 N 5.95 -0.56 -0.16 3.54 1.57 -1.97 -2.86 116.57 122.08 3a6n h LYS 64 Ca -0.44 0.04 0.04 0.00 -1.87 0.00 0.00 60.65 58.42 3a6n h LYS 64 Cb 1.21 0.13 -0.05 0.00 0.08 0.00 0.00 32.23 33.60 3a6n h LYS 64 CO 0.85 -0.37 -0.13 1.25 -0.57 0.00 0.00 179.45 180.49 3a6n h LEU 65 N -0.58 -0.40 -0.64 2.94 5.85 -1.99 1.00 115.31 121.49 3a6n h LEU 65 Ca 0.03 0.08 0.09 0.00 0.84 0.00 0.00 57.88 58.92 3a6n h LEU 65 Cb 0.60 0.20 -0.07 0.00 0.37 0.00 0.00 40.66 41.77 3a6n h LEU 65 CO -0.19 -0.16 0.28 -0.65 -0.34 0.00 0.00 178.44 177.38 3a6n h PRO 66 N -0.13 0.48 0.57 5.25 0.11 -1.97 0.02 132.00 136.32 3a6n h PRO 66 Ca 0.10 -0.03 -0.02 0.00 0.11 0.00 0.00 66.00 66.16 3a6n h PRO 66 Cb 0.28 -0.11 -0.01 0.00 0.11 0.00 0.00 31.00 31.28 3a6n h PRO 66 CO -0.24 0.32 -0.37 0.35 -0.21 0.00 0.00 178.00 177.84 3a6n h PHE 67 N 0.49 -0.99 -0.93 0.65 3.57 -1.16 -1.66 116.94 116.91 3a6n h PHE 67 Ca 0.32 -0.01 0.24 0.00 3.53 0.00 0.00 57.97 62.05 3a6n h PHE 67 Cb 0.36 0.36 -0.13 0.00 2.79 0.00 0.00 35.95 39.33 3a6n h PHE 67 CO -0.14 -0.56 0.45 0.37 -2.23 0.00 0.00 178.31 176.20 3a6n h GLN 68 N -0.90 0.40 0.14 1.11 5.75 -0.25 0.11 115.11 121.47 3a6n h GLN 68 Ca -0.07 -0.02 -0.01 0.00 -0.15 0.00 0.00 58.65 58.40 3a6n h GLN 68 Cb 0.74 -0.09 0.00 0.00 1.07 0.00 0.00 27.48 29.20 3a6n h GLN 68 CO 0.05 0.26 -0.07 -0.09 -2.65 0.00 0.00 178.83 176.34 3a6n h ARG 69 N 0.41 -0.18 -0.29 1.69 2.43 -0.54 -1.82 114.38 116.09 3a6n h ARG 69 Ca 0.60 0.01 0.01 0.00 -0.81 0.00 0.00 59.98 59.79 3a6n h ARG 69 Cb 1.19 0.04 -0.02 0.00 -0.42 0.00 0.00 29.97 30.76 3a6n h ARG 69 CO -0.54 -0.09 0.19 1.25 -1.51 0.00 0.00 179.97 179.27 3a6n h LEU 70 N -0.22 0.32 0.20 3.80 5.85 -0.06 -1.87 115.31 123.32 3a6n h LEU 70 Ca -0.02 -0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.71 3a6n h LEU 70 Cb 0.17 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 41.09 3a6n h LEU 70 CO 0.03 0.23 -0.33 -0.03 -0.34 0.00 0.00 178.44 178.00 3a6n h MET 71 N 0.38 -0.58 -0.69 1.25 4.05 -0.78 -1.06 114.93 117.49 3a6n h MET 71 Ca 0.11 0.04 0.06 0.00 -0.28 0.00 0.00 59.70 59.63 3a6n h MET 71 Cb -0.03 0.13 -0.04 0.00 -0.80 0.00 0.00 31.60 30.86 3a6n h MET 71 CO -0.03 -0.39 0.45 0.00 0.23 0.00 0.00 176.91 177.17 3a6n h ARG 72 N -0.61 0.71 -0.03 0.39 3.08 -1.24 0.19 114.38 116.88 3a6n h ARG 72 Ca 0.01 -0.04 -0.00 0.00 0.07 0.00 0.00 59.98 60.02 3a6n h ARG 72 Cb 0.60 -0.16 -0.00 0.00 0.08 0.00 0.00 29.97 30.49 3a6n h ARG 72 CO -0.15 0.47 0.01 1.49 -1.07 0.00 0.00 179.97 180.72 3a6n h GLU 73 N 0.73 0.05 -0.20 0.04 4.81 -0.82 0.17 114.58 119.35 3a6n h GLU 73 Ca 0.29 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.50 3a6n h GLU 73 Cb 0.22 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.59 3a6n h GLU 73 CO -0.09 0.25 0.07 0.82 -0.73 0.00 0.00 179.01 179.32 3a6n h ILE 74 N -0.17 1.18 -0.57 2.32 2.04 -0.71 -2.66 117.51 118.95 3a6n h ILE 74 Ca 0.01 -0.57 0.05 0.00 1.00 0.00 0.00 64.86 65.35 3a6n h ILE 74 Cb 0.22 1.18 -0.03 0.00 -0.74 0.00 0.00 36.82 37.46 3a6n h ILE 74 CO -0.00 0.18 0.38 0.00 0.00 0.00 0.00 178.15 178.71 3a6n h ALA 75 N 0.89 1.80 0.00 1.87 0.00 -0.52 -1.33 119.26 121.97 3a6n h ALA 75 Ca 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.95 3a6n h ALA 75 Cb 0.22 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.86 3a6n h ALA 75 CO -0.00 0.12 0.00 0.37 0.00 0.00 0.00 179.25 179.74 3a6n h GLN 76 N 0.58 0.00 -0.01 0.00 5.75 -0.28 -0.97 115.11 120.18 3a6n h GLN 76 Ca 0.24 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.74 3a6n h GLN 76 Cb 0.22 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.77 3a6n h GLN 76 CO -0.07 0.00 -0.22 -0.25 -2.65 0.00 0.00 178.83 175.64 3a6n n ASP 77 N -2.63 0.99 -0.06 -0.69 8.00 -0.50 -4.07 116.55 117.59 3a6n n ASP 77 Ca -0.01 -0.89 -0.05 0.00 0.71 0.00 0.00 54.79 54.55 3a6n n ASP 77 Cb 0.11 0.10 -0.10 0.00 -0.02 0.00 0.00 41.12 41.21 3a6n n ASP 77 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 3a6n n PHE 78 N -0.63 0.00 -3.64 1.24 3.72 -0.40 -4.99 117.46 112.77 3a6n n PHE 78 Ca 0.13 0.00 -0.04 0.00 -0.05 0.00 0.00 57.45 57.49 3a6n n PHE 78 Cb 0.34 -0.60 -0.07 0.00 -0.94 0.00 0.00 39.48 38.22 3a6n n PHE 78 CO 0.00 0.00 0.00 0.21 -0.05 0.00 0.00 176.76 176.92 3a6n s LYS 79 N -2.40 0.49 0.52 -1.08 2.20 -1.04 -5.16 119.74 113.27 3a6n s LYS 79 Ca -0.06 0.87 -0.07 0.00 -0.36 0.00 0.00 55.97 56.34 3a6n s LYS 79 Cb 0.05 0.12 -0.04 0.00 -1.51 0.00 0.00 37.83 36.45 3a6n s LYS 79 CO 0.54 -0.11 0.86 0.95 -0.36 0.00 0.00 175.35 177.23 3a6n s THR 80 N 1.51 4.84 -1.30 3.43 -4.23 -1.26 -4.23 115.64 114.40 3a6n s THR 80 Ca -0.09 0.42 -0.02 0.00 -1.18 0.00 0.00 61.69 60.82 3a6n s THR 80 Cb -0.04 -3.86 0.01 0.00 1.34 0.00 0.00 72.50 69.94 3a6n s THR 80 CO -0.17 -0.93 0.85 -0.67 -0.54 0.00 0.00 174.62 173.16 3a6n n ASP 81 N -2.38 -2.11 -4.88 3.99 2.03 -1.26 -4.99 116.55 106.96 3a6n n ASP 81 Ca 0.02 -0.74 -0.32 0.00 0.52 0.00 0.00 54.79 54.27 3a6n n ASP 81 Cb 0.55 -4.42 -0.05 0.00 -0.72 0.00 0.00 41.12 36.48 3a6n n ASP 81 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3a6n s LEU 82 N -6.68 4.21 0.29 -2.67 1.43 -1.26 -5.10 118.68 108.90 3a6n s LEU 82 Ca 0.10 0.85 0.09 0.00 -1.03 0.00 0.00 54.13 54.15 3a6n s LEU 82 Cb -0.05 -3.55 -0.04 0.00 0.03 0.00 0.00 46.19 42.58 3a6n s LEU 82 CO 0.78 -0.02 0.02 -0.13 0.23 0.00 0.00 176.35 177.23 3a6n s ARG 83 N -2.69 2.25 -0.06 1.70 0.52 -1.26 -5.11 118.95 114.30 3a6n s ARG 83 Ca 0.45 -1.52 0.01 0.00 -0.52 0.00 0.00 55.73 54.15 3a6n s ARG 83 Cb -0.12 -2.11 0.02 0.00 0.52 0.00 0.00 34.95 33.26 3a6n s ARG 83 CO 0.22 0.27 -0.06 -0.06 0.02 0.00 0.00 175.30 175.69 3a6n s PHE 84 N -2.39 0.95 0.48 -0.53 0.08 -1.26 -5.12 117.98 110.19 3a6n s PHE 84 Ca 0.33 -0.31 -0.24 0.00 0.12 0.00 0.00 56.93 56.83 3a6n s PHE 84 Cb -0.04 -0.80 -0.07 0.00 -0.57 0.00 0.00 43.02 41.54 3a6n s PHE 84 CO 0.20 -0.24 1.34 -0.65 -0.10 0.00 0.00 175.22 175.77 3a6n s GLN 85 N 0.99 3.51 0.23 0.44 -0.21 -1.26 -4.88 119.66 118.48 3a6n s GLN 85 Ca -0.10 2.21 -0.07 0.00 0.02 0.00 0.00 55.36 57.43 3a6n s GLN 85 Cb -0.14 -2.47 0.34 0.00 1.00 0.00 0.00 33.01 31.74 3a6n s GLN 85 CO -0.00 -0.88 1.79 1.03 -2.12 0.00 0.00 175.29 175.10 3a6n h SER 86 N 1.98 0.51 0.84 5.90 0.87 -2.00 -1.15 113.55 120.50 3a6n h SER 86 Ca -0.50 0.06 -0.06 0.00 -1.23 0.00 0.00 61.79 60.06 3a6n h SER 86 Cb 1.27 -0.03 -0.01 0.00 -0.44 0.00 0.00 62.40 63.19 3a6n h SER 86 CO 0.60 0.29 -0.27 0.77 -0.53 0.00 0.00 176.83 177.69 3a6n h SER 87 N 0.64 0.00 -0.50 6.23 4.64 -1.98 -2.44 113.55 120.13 3a6n h SER 87 Ca 0.36 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.61 3a6n h SER 87 Cb 0.36 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.43 3a6n h SER 87 CO -0.26 0.27 0.05 0.00 -0.87 0.00 0.00 176.83 176.02 3a6n h ALA 88 N 1.73 0.67 -0.54 5.18 0.00 -1.57 0.80 119.26 125.52 3a6n h ALA 88 Ca -0.00 -0.26 -0.08 0.00 0.00 0.00 0.00 54.91 54.57 3a6n h ALA 88 Cb 0.76 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.35 3a6n h ALA 88 CO 0.04 0.43 0.03 0.28 0.00 0.00 0.00 179.25 180.03 3a6n h VAL 89 N 0.72 1.26 -0.25 0.00 2.07 -1.32 -0.07 116.25 118.66 3a6n h VAL 89 Ca 0.15 -1.06 -0.05 0.00 0.82 0.00 0.00 66.70 66.56 3a6n h VAL 89 Cb 0.45 0.88 -0.01 0.00 -1.52 0.00 0.00 31.29 31.09 3a6n h VAL 89 CO 0.02 0.38 -0.03 0.24 0.02 0.00 0.00 177.57 178.20 3a6n h MET 90 N 0.82 0.47 -0.07 1.57 2.86 -1.08 -1.04 114.93 118.46 3a6n h MET 90 Ca 0.16 -0.17 0.02 0.00 -2.06 0.00 0.00 59.70 57.65 3a6n h MET 90 Cb 0.49 -0.03 -0.02 0.00 0.06 0.00 0.00 31.60 32.10 3a6n h MET 90 CO 0.02 0.67 -0.05 0.00 1.06 0.00 0.00 176.91 178.61 3a6n h ALA 91 N 0.79 0.01 -0.11 6.32 0.00 0.75 -1.31 119.26 125.72 3a6n h ALA 91 Ca 0.07 0.03 0.04 0.00 0.00 0.00 0.00 54.91 55.05 3a6n h ALA 91 Cb 0.47 0.10 -0.06 0.00 0.00 0.00 0.00 17.79 18.31 3a6n h ALA 91 CO 0.02 -0.52 -0.26 -0.07 0.00 0.00 0.00 179.25 178.42 3a6n h LEU 92 N -0.05 -0.79 -1.01 0.00 3.38 -0.87 -1.68 115.31 114.29 3a6n h LEU 92 Ca 0.04 0.12 0.02 0.00 0.09 0.00 0.00 57.88 58.15 3a6n h LEU 92 Cb 0.12 0.34 -0.05 0.00 0.09 0.00 0.00 40.66 41.16 3a6n h LEU 92 CO -0.10 -0.31 0.67 -0.61 0.09 0.00 0.00 178.44 178.18 3a6n h GLN 93 N -0.34 1.31 -0.15 1.13 4.15 -0.98 -1.79 115.11 118.44 3a6n h GLN 93 Ca 0.09 -0.08 0.02 0.00 0.77 0.00 0.00 58.65 59.46 3a6n h GLN 93 Cb 0.48 -0.29 -0.02 0.00 0.21 0.00 0.00 27.48 27.85 3a6n h GLN 93 CO -0.30 0.87 0.01 0.93 -1.93 0.00 0.00 178.83 178.41 3a6n h GLU 94 N 1.35 0.06 -0.62 1.69 4.39 -0.70 -1.59 114.58 119.16 3a6n h GLU 94 Ca 0.38 -0.00 0.05 0.00 0.34 0.00 0.00 59.36 60.12 3a6n h GLU 94 Cb -0.12 -0.01 -0.05 0.00 -0.10 0.00 0.00 28.75 28.47 3a6n h GLU 94 CO -0.09 0.04 0.35 0.00 -1.16 0.00 0.00 179.01 178.15 3a6n h ALA 95 N 1.12 0.82 0.09 3.43 0.00 -0.86 -0.82 119.26 123.04 3a6n h ALA 95 Ca 0.07 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.98 3a6n h ALA 95 Cb 0.08 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.74 3a6n h ALA 95 CO -0.11 0.04 -0.04 0.00 0.00 0.00 0.00 179.25 179.14 3a6n h GLU 97 N -0.21 0.56 -0.15 0.00 5.08 -1.11 0.14 114.58 118.89 3a6n h GLU 97 Ca -0.01 -0.15 -0.09 0.00 -1.00 0.00 0.00 59.36 58.11 3a6n h GLU 97 Cb 0.17 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.34 3a6n h GLU 97 CO 0.02 0.63 -0.31 1.03 -1.00 0.00 0.00 179.01 179.38 3a6n h SER 98 N 0.53 0.30 -0.04 1.42 0.87 -1.02 -0.14 113.55 115.47 3a6n h SER 98 Ca 0.10 -0.10 -0.14 0.00 -1.23 0.00 0.00 61.79 60.43 3a6n h SER 98 Cb 0.43 -0.08 0.01 0.00 -0.44 0.00 0.00 62.40 62.32 3a6n h SER 98 CO 0.02 0.60 -0.50 0.22 -0.53 0.00 0.00 176.83 176.64 3a6n h TYR 99 N 0.26 0.59 -0.45 2.24 3.20 -0.38 -2.16 116.97 120.28 3a6n h TYR 99 Ca 0.04 -0.29 -0.10 0.00 3.14 0.00 0.00 58.73 61.51 3a6n h TYR 99 Cb 0.68 -0.08 -0.01 0.00 1.54 0.00 0.00 36.73 38.86 3a6n h TYR 99 CO 0.01 1.08 -0.11 -0.07 -1.64 0.00 0.00 178.16 177.44 3a6n h LEU 100 N -0.06 0.87 -0.72 2.82 3.38 -0.62 0.12 115.31 121.10 3a6n h LEU 100 Ca -0.05 -0.36 -0.03 0.00 0.09 0.00 0.00 57.88 57.53 3a6n h LEU 100 Cb 1.19 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.67 3a6n h LEU 100 CO 0.10 1.03 0.33 0.58 0.09 0.00 0.00 178.44 180.58 3a6n h VAL 101 N 0.70 1.24 -0.28 1.22 2.07 -1.10 0.17 116.25 120.27 3a6n h VAL 101 Ca 0.11 -0.69 -0.03 0.00 0.82 0.00 0.00 66.70 66.91 3a6n h VAL 101 Cb 0.65 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 30.77 3a6n h VAL 101 CO 0.04 0.29 0.06 1.23 0.02 0.00 0.00 177.57 179.22 3a6n h GLY 102 N 1.01 0.48 1.90 2.17 0.00 -1.18 -1.64 103.07 105.81 3a6n h GLY 102 Ca 0.25 -0.31 -0.02 0.00 0.00 0.00 0.00 47.33 47.25 3a6n h GLY 102 CO -0.03 0.29 -0.04 -2.00 0.00 0.00 0.00 176.54 174.75 3a6n h LEU 103 N 0.28 0.12 -0.69 3.11 5.85 -0.35 -0.74 115.31 122.89 3a6n h LEU 103 Ca 0.09 -0.01 -0.14 0.00 0.84 0.00 0.00 57.88 58.66 3a6n h LEU 103 Cb 0.29 -0.03 -0.02 0.00 0.37 0.00 0.00 40.66 41.28 3a6n h LEU 103 CO 0.00 0.19 -0.64 -0.26 -0.34 0.00 0.00 178.44 177.38 3a6n h PHE 104 N 0.13 0.07 0.06 1.25 0.04 -0.27 -1.72 116.94 116.49 3a6n h PHE 104 Ca 0.03 -0.03 -0.00 0.00 2.80 0.00 0.00 57.97 60.77 3a6n h PHE 104 Cb 0.17 -0.01 0.00 0.00 2.20 0.00 0.00 35.95 38.31 3a6n h PHE 104 CO 0.00 0.68 -0.03 0.93 -0.60 0.00 0.00 178.31 179.29 3a6n h GLU 105 N 0.04 -0.08 -0.11 1.51 5.08 -0.20 -0.69 114.58 120.12 3a6n h GLU 105 Ca -0.01 0.01 -0.03 0.00 -1.00 0.00 0.00 59.36 58.32 3a6n h GLU 105 Cb 1.14 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.40 3a6n h GLU 105 CO 0.09 0.23 -0.09 -0.44 -1.00 0.00 0.00 179.01 177.80 3a6n h ASP 106 N -0.39 0.15 0.03 1.42 3.32 -1.34 -1.20 116.42 118.41 3a6n h ASP 106 Ca -0.01 -0.02 -0.14 0.00 0.02 0.00 0.00 57.03 56.88 3a6n h ASP 106 Cb 0.34 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 39.84 3a6n h ASP 106 CO 0.01 0.26 -0.48 0.74 -1.72 0.00 0.00 179.24 178.06 3a6n h THR 107 N 0.16 1.31 -0.34 0.35 2.02 -1.16 -2.90 112.91 112.34 3a6n h THR 107 Ca 0.04 -1.69 -0.13 0.00 0.77 0.00 0.00 66.41 65.40 3a6n h THR 107 Cb 0.26 1.68 -0.01 0.00 -1.74 0.00 0.00 68.15 68.34 3a6n h THR 107 CO 0.01 0.52 -0.31 -1.13 0.37 0.00 0.00 175.52 174.99 3a6n h ASN 108 N 0.42 0.77 -0.24 4.18 -1.24 0.01 -1.99 115.58 117.48 3a6n h ASN 108 Ca 0.02 -0.31 0.01 0.00 0.71 0.00 0.00 56.30 56.74 3a6n h ASN 108 Cb 0.99 -0.21 -0.01 0.00 0.73 0.00 0.00 38.32 39.81 3a6n h ASN 108 CO 0.09 1.02 0.16 -0.07 -1.29 0.00 0.00 177.43 177.34 3a6n h LEU 109 N 0.63 0.23 -0.12 0.34 3.38 -1.11 -0.73 115.31 117.93 3a6n h LEU 109 Ca 0.07 -0.00 -0.19 0.00 0.09 0.00 0.00 57.88 57.84 3a6n h LEU 109 Cb 0.84 -0.06 0.01 0.00 0.09 0.00 0.00 40.66 41.54 3a6n h LEU 109 CO 0.07 0.16 -0.69 0.00 0.09 0.00 0.00 178.44 178.08 3a6n h VAL 111 N 0.34 0.90 0.00 0.00 2.07 -0.80 0.47 116.25 119.23 3a6n h VAL 111 Ca -0.05 -0.10 -0.02 0.00 0.82 0.00 0.00 66.70 67.34 3a6n h VAL 111 Cb 1.33 0.97 -0.00 0.00 -1.52 0.00 0.00 31.29 32.07 3a6n h VAL 111 CO 0.14 0.03 -0.10 0.40 0.02 0.00 0.00 177.57 178.06 3a6n h ILE 112 N -0.22 1.01 -0.18 4.57 5.03 -1.20 0.12 117.51 126.66 3a6n h ILE 112 Ca -0.02 -0.34 -0.16 0.00 -0.12 0.00 0.00 64.86 64.22 3a6n h ILE 112 Cb 0.17 1.18 -0.01 0.00 -3.03 0.00 0.00 36.82 35.14 3a6n h ILE 112 CO 0.03 0.09 -0.57 -0.74 -0.68 0.00 0.00 178.15 176.29 3a6n h HIS 113 N 0.00 0.69 -0.13 1.37 2.76 0.02 -2.48 115.15 117.38 3a6n h HIS 113 Ca -0.00 -0.25 0.00 0.00 -2.20 0.00 0.00 60.37 57.92 3a6n h HIS 113 Cb 0.18 -0.13 0.00 0.00 1.55 0.00 0.00 27.41 29.01 3a6n h HIS 113 CO 0.00 0.98 0.00 0.00 -1.30 0.00 0.00 177.93 177.61 3a6n n ALA 114 N -2.52 2.80 -4.11 5.26 0.00 0.15 -4.85 120.51 117.24 3a6n n ALA 114 Ca -0.03 -0.42 -0.33 0.00 0.00 0.00 0.00 53.44 52.65 3a6n n ALA 114 Cb 0.61 -1.03 -0.01 0.00 0.00 0.00 0.00 19.45 19.02 3a6n n ALA 114 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3a6n n LYS 115 N 0.14 -3.80 -2.70 0.00 5.02 -0.93 -4.95 118.16 110.94 3a6n n LYS 115 Ca 0.06 0.44 -0.08 0.00 -2.02 0.00 0.00 58.31 56.70 3a6n n LYS 115 Cb 0.46 -5.13 -0.02 0.00 -0.02 0.00 0.00 35.03 30.31 3a6n n LYS 115 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3a6n n ARG 116 N -4.46 1.46 0.00 1.97 1.74 -0.09 -5.02 116.66 112.25 3a6n n ARG 116 Ca 0.02 -0.97 0.00 0.00 -0.77 0.00 0.00 57.85 56.12 3a6n n ARG 116 Cb 0.52 0.33 0.00 0.00 -1.02 0.00 0.00 32.46 32.29 3a6n n ARG 116 CO 0.00 0.00 0.00 1.55 -1.52 0.00 0.00 177.63 177.66 3a6n n VAL 117 N -0.32 0.00 -3.74 1.55 3.14 -1.26 -3.92 118.33 113.78 3a6n n VAL 117 Ca -0.05 0.00 -0.38 0.00 -2.96 0.00 0.00 64.34 60.96 3a6n n VAL 117 Cb 0.17 0.90 -0.12 0.00 -1.06 0.00 0.00 33.84 33.73 3a6n n VAL 117 CO 0.00 0.00 0.00 -0.89 -6.46 0.00 0.00 176.83 169.48 3a6n s THR 118 N 0.00 3.95 0.35 1.55 2.01 -1.26 -5.01 115.64 117.24 3a6n s THR 118 Ca 0.00 -0.87 -0.28 0.00 0.31 0.00 0.00 61.69 60.84 3a6n s THR 118 Cb 0.00 -3.13 -0.10 0.00 0.01 0.00 0.00 72.50 69.28 3a6n s THR 118 CO 0.00 -0.05 1.34 0.27 -0.69 0.00 0.00 174.62 175.49 3a6n s ILE 119 N 1.47 2.58 0.26 1.82 -4.36 -1.26 -4.99 121.20 116.71 3a6n s ILE 119 Ca 0.01 0.57 0.04 0.00 -0.26 0.00 0.00 60.65 61.01 3a6n s ILE 119 Cb -0.18 -3.36 -0.05 0.00 1.25 0.00 0.00 42.46 40.11 3a6n s ILE 119 CO 0.03 0.13 0.00 -0.04 0.24 0.00 0.00 174.94 175.30 3a6n s MET 120 N -1.93 1.43 0.31 0.37 -1.94 -1.26 -5.02 119.30 111.25 3a6n s MET 120 Ca 0.51 -1.74 0.03 0.00 -1.71 0.00 0.00 55.69 52.79 3a6n s MET 120 Cb -0.41 -0.72 0.63 0.00 2.01 0.00 0.00 34.83 36.35 3a6n s MET 120 CO 0.54 -0.10 1.86 -1.35 -0.01 0.00 0.00 175.02 175.95 3a6n h PRO 121 N 2.38 0.88 0.00 2.03 0.11 -2.00 0.58 132.00 135.98 3a6n h PRO 121 Ca -0.39 -0.05 -0.02 0.00 0.11 0.00 0.00 66.00 65.64 3a6n h PRO 121 Cb 1.23 -0.20 -0.00 0.00 0.11 0.00 0.00 31.00 32.14 3a6n h PRO 121 CO 0.66 0.58 -0.11 1.57 -0.21 0.00 0.00 178.00 180.49 3a6n h LYS 122 N 0.91 0.00 -0.18 1.05 2.10 -1.98 0.45 116.57 118.92 3a6n h LYS 122 Ca 0.47 0.00 -0.07 0.00 -2.00 0.00 0.00 60.65 59.05 3a6n h LYS 122 Cb 0.52 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.85 3a6n h LYS 122 CO -0.23 0.11 -0.16 -0.44 -2.00 0.00 0.00 179.45 176.73 3a6n h ASP 123 N 0.00 0.46 -0.73 7.07 3.32 -1.26 -0.01 116.42 125.26 3a6n h ASP 123 Ca -0.00 -0.47 -0.05 0.00 0.02 0.00 0.00 57.03 56.53 3a6n h ASP 123 Cb 0.22 -0.13 -0.03 0.00 0.22 0.00 0.00 39.33 39.61 3a6n h ASP 123 CO 0.01 0.83 0.26 0.40 -1.72 0.00 0.00 179.24 179.02 3a6n h ILE 124 N 0.10 1.26 -0.38 0.35 2.04 -1.07 -2.20 117.51 117.60 3a6n h ILE 124 Ca 0.03 -0.85 -0.01 0.00 1.00 0.00 0.00 64.86 65.03 3a6n h ILE 124 Cb 0.69 0.44 -0.02 0.00 -0.74 0.00 0.00 36.82 37.19 3a6n h ILE 124 CO 0.04 0.34 0.18 1.56 0.00 0.00 0.00 178.15 180.27 3a6n h GLN 125 N 1.07 0.53 -0.12 2.37 4.20 -0.76 -0.66 115.11 121.73 3a6n h GLN 125 Ca 0.24 -0.06 -0.09 0.00 0.06 0.00 0.00 58.65 58.80 3a6n h GLN 125 Cb 0.26 -0.11 0.00 0.00 0.30 0.00 0.00 27.48 27.94 3a6n h GLN 125 CO -0.01 0.42 -0.27 1.25 -0.67 0.00 0.00 178.83 179.54 3a6n h LEU 126 N 0.53 0.45 -0.04 1.46 5.85 -0.61 -2.52 115.31 120.44 3a6n h LEU 126 Ca 0.14 -0.57 0.01 0.00 0.84 0.00 0.00 57.88 58.29 3a6n h LEU 126 Cb 0.06 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 40.96 3a6n h LEU 126 CO -0.02 0.94 -0.01 0.00 -0.34 0.00 0.00 178.44 179.01 3a6n h ALA 127 N 0.52 0.02 -0.10 1.25 0.00 -1.10 -0.94 119.26 118.91 3a6n h ALA 127 Ca -0.00 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.90 3a6n h ALA 127 Cb 0.87 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 3a6n h ALA 127 CO 0.06 -0.50 -0.07 0.00 0.00 0.00 0.00 179.25 178.75 3a6n h ARG 128 N -0.01 0.14 0.01 0.00 3.08 -1.17 -1.13 114.38 115.31 3a6n h ARG 128 Ca 0.02 -0.02 -0.00 0.00 0.07 0.00 0.00 59.98 60.05 3a6n h ARG 128 Cb 0.03 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.06 3a6n h ARG 128 CO -0.04 0.22 -0.00 -0.09 -1.07 0.00 0.00 179.97 178.99 3a6n h ARG 129 N 0.14 -0.01 0.00 0.04 2.43 -0.99 -0.98 114.38 115.01 3a6n h ARG 129 Ca 0.03 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.19 3a6n h ARG 129 Cb 0.22 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.77 3a6n h ARG 129 CO 0.01 0.55 -0.08 0.82 -1.51 0.00 0.00 179.97 179.76 3a6n h ILE 130 N -0.58 0.34 0.00 1.20 2.04 -0.99 -0.88 117.51 118.63 3a6n h ILE 130 Ca -0.00 -0.45 0.00 0.00 1.00 0.00 0.00 64.86 65.41 3a6n h ILE 130 Cb 0.57 1.33 0.00 0.00 -0.74 0.00 0.00 36.82 37.98 3a6n h ILE 130 CO 0.00 0.07 0.00 0.03 0.00 0.00 0.00 178.15 178.26 3a6n h ARG 131 N 0.00 0.00 0.00 2.37 3.08 -1.12 -3.47 114.38 115.24 3a6n h ARG 131 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3a6n h ARG 131 Cb 0.32 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.37 3a6n h ARG 131 CO 0.01 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.32 3a6n n GLY 132 N 0.94 0.73 0.00 0.04 0.00 -0.34 -4.90 105.19 101.66 3a6n n GLY 132 Ca 0.04 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.18 3a6n n GLY 132 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3a6n n GLU 133 N -2.13 0.13 0.00 1.61 1.02 -0.40 -5.02 120.64 115.85 3a6n n GLU 133 Ca 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 57.16 57.22 3a6n n GLU 133 Cb 0.00 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 29.92 3a6n n GLU 133 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85