#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3a6n s LYS 20 N 0.00 -0.30 0.28 -0.14 2.20 -1.26 -4.97 119.74 115.55 3a6n s LYS 20 Ca 0.00 0.83 -0.29 0.00 -0.36 0.00 0.00 55.97 56.15 3a6n s LYS 20 Cb 0.00 -1.63 -0.10 0.00 -1.51 0.00 0.00 37.83 34.60 3a6n s LYS 20 CO 0.00 -3.31 1.16 0.08 -0.36 0.00 0.00 175.35 172.93 3a6n s VAL 21 N -2.63 3.29 -0.27 4.02 1.01 -1.26 -5.02 120.40 119.55 3a6n s VAL 21 Ca 0.67 1.28 -0.09 0.00 0.00 0.00 0.00 61.98 63.84 3a6n s VAL 21 Cb -0.23 -3.81 -0.04 0.00 0.00 0.00 0.00 36.38 32.30 3a6n s VAL 21 CO 0.62 0.30 0.14 -0.76 0.00 0.00 0.00 175.10 175.39 3a6n s LEU 22 N -1.42 3.76 0.01 3.92 1.43 -1.26 -5.08 118.68 120.04 3a6n s LEU 22 Ca 0.46 -0.11 -0.09 0.00 -1.03 0.00 0.00 54.13 53.36 3a6n s LEU 22 Cb -0.34 -2.03 0.01 0.00 0.03 0.00 0.00 46.19 43.86 3a6n s LEU 22 CO 0.44 -0.05 0.18 -0.13 0.23 0.00 0.00 176.35 177.02 3a6n s ARG 23 N 1.69 0.56 -1.02 1.70 0.52 -1.26 -4.93 118.95 116.21 3a6n s ARG 23 Ca 0.07 -0.41 0.00 0.00 -0.52 0.00 0.00 55.73 54.86 3a6n s ARG 23 Cb -0.16 0.24 0.00 0.00 0.52 0.00 0.00 34.95 35.55 3a6n s ARG 23 CO 0.08 -0.15 0.00 -3.47 0.02 0.00 0.00 175.30 171.78 3a6n n ASP 24 N 1.25 -3.31 0.17 0.23 2.03 -1.26 -4.84 116.55 110.82 3a6n n ASP 24 Ca -0.22 0.24 0.11 0.00 0.52 0.00 0.00 54.79 55.44 3a6n n ASP 24 Cb 0.56 -2.90 0.60 0.00 -0.72 0.00 0.00 41.12 38.66 3a6n n ASP 24 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 3a6n n ASN 25 N -0.17 0.57 0.24 1.67 3.02 -1.26 -1.11 115.26 118.22 3a6n n ASN 25 Ca -0.10 0.77 0.16 0.00 -0.03 0.00 0.00 54.58 55.38 3a6n n ASN 25 Cb 0.38 -0.84 0.73 0.00 -0.61 0.00 0.00 39.78 39.44 3a6n n ASN 25 CO 0.00 0.00 0.00 -0.29 -2.62 0.00 0.00 177.26 174.35 3a6n h ILE 26 N 0.00 0.00 -0.00 2.41 6.09 -1.98 0.18 117.51 124.21 3a6n h ILE 26 Ca 0.00 -0.30 0.00 0.00 -1.37 0.00 0.00 64.86 63.19 3a6n h ILE 26 Cb 0.01 1.19 0.00 0.00 0.47 0.00 0.00 36.82 38.49 3a6n h ILE 26 CO 0.00 0.00 -0.01 0.00 -3.07 0.00 0.00 178.15 175.07 3a6n n GLN 27 N -2.80 0.82 0.01 2.19 1.13 -0.27 -2.37 117.38 116.09 3a6n n GLN 27 Ca 0.00 -0.08 0.14 0.00 -1.94 0.00 0.00 57.00 55.12 3a6n n GLN 27 Cb 0.22 -1.50 0.58 0.00 0.11 0.00 0.00 30.24 29.65 3a6n n GLN 27 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3a6n n GLY 28 N 1.13 -1.49 3.41 1.08 0.00 0.64 -4.20 105.19 105.76 3a6n n GLY 28 Ca 0.20 -0.12 -0.45 0.00 0.00 0.00 0.00 46.02 45.65 3a6n n GLY 28 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3a6n s ILE 29 N -3.01 5.09 0.84 -0.61 -1.09 -1.00 -5.00 121.20 116.42 3a6n s ILE 29 Ca 0.14 -2.00 -0.11 0.00 -2.23 0.00 0.00 60.65 56.44 3a6n s ILE 29 Cb 0.19 -4.68 0.09 0.00 -1.58 0.00 0.00 42.46 36.48 3a6n s ILE 29 CO 0.55 -1.34 1.09 0.42 -1.23 0.00 0.00 174.94 174.43 3a6n s THR 30 N 1.63 2.98 0.19 2.92 -4.23 -1.26 -4.84 115.64 113.03 3a6n s THR 30 Ca 0.28 0.32 -0.12 0.00 -1.18 0.00 0.00 61.69 60.99 3a6n s THR 30 Cb -0.07 -2.79 0.10 0.00 1.34 0.00 0.00 72.50 71.08 3a6n s THR 30 CO -0.09 -0.42 1.75 0.50 -0.54 0.00 0.00 174.62 175.82 3a6n h LYS 31 N -1.35 0.36 -0.24 3.99 3.64 -1.94 -1.48 116.57 119.55 3a6n h LYS 31 Ca -0.46 -0.02 -0.06 0.00 -1.27 0.00 0.00 60.65 58.83 3a6n h LYS 31 Cb 1.26 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.98 3a6n h LYS 31 CO 0.53 0.24 -0.13 -1.00 -2.27 0.00 0.00 179.45 176.82 3a6n h PRO 32 N 0.37 0.40 -0.41 1.90 0.13 -1.99 -0.85 132.00 131.56 3a6n h PRO 32 Ca 0.25 -0.11 -0.13 0.00 -0.87 0.00 0.00 66.00 65.15 3a6n h PRO 32 Cb 0.28 -0.05 -0.01 0.00 0.13 0.00 0.00 31.00 31.35 3a6n h PRO 32 CO -0.26 0.53 -0.26 0.00 -0.23 0.00 0.00 178.00 177.79 3a6n h ALA 33 N 1.50 0.77 -0.41 -0.56 0.00 -1.71 -1.26 119.26 117.59 3a6n h ALA 33 Ca 0.07 -0.40 -0.13 0.00 0.00 0.00 0.00 54.91 54.46 3a6n h ALA 33 Cb 0.45 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 3a6n h ALA 33 CO 0.03 0.65 -0.26 0.82 0.00 0.00 0.00 179.25 180.50 3a6n h ILE 34 N 0.73 1.27 -0.41 0.00 2.04 -1.00 -1.93 117.51 118.21 3a6n h ILE 34 Ca 0.09 -1.40 -0.00 0.00 1.00 0.00 0.00 64.86 64.54 3a6n h ILE 34 Cb 0.80 1.23 -0.02 0.00 -0.74 0.00 0.00 36.82 38.09 3a6n h ILE 34 CO 0.07 0.47 0.24 -0.09 0.00 0.00 0.00 178.15 178.84 3a6n h ARG 35 N 0.74 0.56 -0.32 2.37 2.43 -0.98 -0.41 114.38 118.77 3a6n h ARG 35 Ca 0.09 -0.06 0.00 0.00 -0.81 0.00 0.00 59.98 59.21 3a6n h ARG 35 Cb 0.80 -0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 30.22 3a6n h ARG 35 CO 0.07 0.43 0.21 0.00 -1.51 0.00 0.00 179.97 179.17 3a6n h ARG 36 N 0.54 0.42 -0.42 0.20 3.08 -1.04 -1.25 114.38 115.91 3a6n h ARG 36 Ca 0.15 -0.03 0.04 0.00 0.07 0.00 0.00 59.98 60.20 3a6n h ARG 36 Cb 0.02 -0.09 -0.04 0.00 0.08 0.00 0.00 29.97 29.94 3a6n h ARG 36 CO -0.03 0.29 0.20 -0.07 -1.07 0.00 0.00 179.97 179.30 3a6n h LEU 37 N 0.43 0.29 -1.50 3.04 3.38 -0.99 -1.54 115.31 118.42 3a6n h LEU 37 Ca 0.12 0.02 0.03 0.00 0.09 0.00 0.00 57.88 58.14 3a6n h LEU 37 Cb -0.04 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 40.65 3a6n h LEU 37 CO -0.02 0.21 0.37 0.00 0.09 0.00 0.00 178.44 179.09 3a6n h ALA 38 N 1.23 1.71 0.56 1.53 0.00 -0.74 -1.02 119.26 122.52 3a6n h ALA 38 Ca 0.18 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 3a6n h ALA 38 Cb 0.10 -0.18 0.01 0.00 0.00 0.00 0.00 17.79 17.71 3a6n h ALA 38 CO -0.13 0.23 -0.27 0.00 0.00 0.00 0.00 179.25 179.08 3a6n h ARG 39 N 0.66 -0.72 -0.22 0.00 2.47 -0.29 0.55 114.38 116.83 3a6n h ARG 39 Ca 0.22 0.05 0.06 0.00 -1.26 0.00 0.00 59.98 59.06 3a6n h ARG 39 Cb 0.08 0.16 -0.01 0.00 -1.65 0.00 0.00 29.97 28.55 3a6n h ARG 39 CO -0.06 -0.44 0.19 -0.09 0.56 0.00 0.00 179.97 180.13 3a6n h ARG 40 N -0.85 0.00 -0.00 0.04 2.43 -1.10 1.12 114.38 116.02 3a6n h ARG 40 Ca -0.08 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.09 3a6n h ARG 40 Cb 0.61 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.16 3a6n h ARG 40 CO 0.13 0.00 -0.03 0.41 -1.51 0.00 0.00 179.97 178.97 3a6n n GLY 41 N -1.49 -0.85 1.35 2.80 0.00 -0.41 -4.91 105.19 101.68 3a6n n GLY 41 Ca 0.02 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.79 3a6n n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3a6n n GLY 42 N 1.14 0.66 3.71 -0.02 0.00 0.39 -5.04 105.19 106.03 3a6n n GLY 42 Ca 0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 3a6n n GLY 42 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3a6n s VAL 43 N -2.01 4.80 -0.11 1.61 1.01 0.18 -4.96 120.40 120.92 3a6n s VAL 43 Ca 0.00 2.01 0.01 0.00 0.00 0.00 0.00 61.98 64.00 3a6n s VAL 43 Cb 0.00 -4.29 -0.25 0.00 0.00 0.00 0.00 36.38 31.84 3a6n s VAL 43 CO 0.00 0.15 0.41 1.17 0.00 0.00 0.00 175.10 176.83 3a6n n LYS 44 N 3.95 0.71 -4.44 2.72 4.81 -1.26 -4.30 118.16 120.36 3a6n n LYS 44 Ca 0.06 0.25 -0.20 0.00 -0.87 0.00 0.00 58.31 57.55 3a6n n LYS 44 Cb 0.51 -1.72 -0.15 0.00 0.02 0.00 0.00 35.03 33.69 3a6n n LYS 44 CO 0.00 0.00 0.00 0.50 1.17 0.00 0.00 177.40 179.07 3a6n s ARG 45 N -2.57 0.97 -0.16 1.64 3.52 -1.26 -5.13 118.95 115.97 3a6n s ARG 45 Ca -0.17 -0.35 0.01 0.00 -0.13 0.00 0.00 55.73 55.09 3a6n s ARG 45 Cb 0.07 -0.91 0.02 0.00 -1.56 0.00 0.00 34.95 32.57 3a6n s ARG 45 CO 0.78 0.16 -0.17 0.42 -0.81 0.00 0.00 175.30 175.68 3a6n s ILE 46 N 0.03 1.83 0.56 4.11 1.01 -1.26 -5.12 121.20 122.35 3a6n s ILE 46 Ca -0.01 -0.80 -0.19 0.00 0.00 0.00 0.00 60.65 59.65 3a6n s ILE 46 Cb -0.07 -1.67 -0.05 0.00 0.01 0.00 0.00 42.46 40.68 3a6n s ILE 46 CO 0.00 0.50 1.18 -0.55 0.00 0.00 0.00 174.94 176.08 3a6n s SER 47 N 1.35 5.46 0.55 3.58 0.15 -1.26 -4.92 113.70 118.62 3a6n s SER 47 Ca 0.04 2.32 0.25 0.00 0.70 0.00 0.00 55.95 59.26 3a6n s SER 47 Cb -0.13 -2.59 1.49 0.00 -1.71 0.00 0.00 66.02 63.08 3a6n s SER 47 CO -0.11 -1.41 2.09 1.23 1.20 0.00 0.00 173.24 176.24 3a6n h GLY 48 N 1.11 0.00 1.43 9.45 0.00 -2.05 -1.67 103.07 111.33 3a6n h GLY 48 Ca -0.50 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.83 3a6n h GLY 48 CO 0.56 0.00 -0.15 1.04 0.00 0.00 0.00 176.54 178.00 3a6n n LEU 49 N -4.16 0.24 -0.26 3.11 4.77 -1.26 -3.97 117.00 115.47 3a6n n LEU 49 Ca 0.03 0.23 -0.05 0.00 -0.03 0.00 0.00 56.01 56.19 3a6n n LEU 49 Cb 0.34 -0.33 0.06 0.00 -2.33 0.00 0.00 43.42 41.16 3a6n n LEU 49 CO 0.32 0.05 1.18 0.40 -1.33 0.00 0.00 177.39 178.01 3a6n h ILE 50 N 0.16 1.19 -0.81 -0.08 1.08 -1.67 -3.10 117.51 114.27 3a6n h ILE 50 Ca 0.00 -0.34 0.12 0.00 -0.39 0.00 0.00 64.86 64.24 3a6n h ILE 50 Cb 0.44 0.12 -0.08 0.00 -3.07 0.00 0.00 36.82 34.23 3a6n h ILE 50 CO 0.00 0.18 0.43 1.88 -0.69 0.00 0.00 178.15 179.95 3a6n h TYR 51 N 0.98 0.76 -0.01 1.37 0.05 -1.76 0.34 116.97 118.71 3a6n h TYR 51 Ca 0.27 0.03 -0.17 0.00 0.05 0.00 0.00 58.73 58.91 3a6n h TYR 51 Cb -0.11 -0.22 -0.02 0.00 1.01 0.00 0.00 36.73 37.39 3a6n h TYR 51 CO -0.02 0.25 -0.76 0.93 -1.05 0.00 0.00 178.16 177.50 3a6n h GLU 52 N 0.67 0.09 -0.14 4.88 4.39 -1.81 -2.81 114.58 119.86 3a6n h GLU 52 Ca 0.42 -0.09 -0.02 0.00 0.34 0.00 0.00 59.36 60.01 3a6n h GLU 52 Cb 0.49 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.16 3a6n h GLU 52 CO -0.30 0.81 0.02 0.93 -1.16 0.00 0.00 179.01 179.30 3a6n h GLU 53 N 0.06 0.23 -0.24 2.33 4.39 -1.25 -1.35 114.58 118.74 3a6n h GLU 53 Ca -0.02 -0.06 0.05 0.00 0.34 0.00 0.00 59.36 59.66 3a6n h GLU 53 Cb 1.34 -0.03 -0.04 0.00 -0.10 0.00 0.00 28.75 29.93 3a6n h GLU 53 CO 0.11 0.43 -0.04 1.15 -1.16 0.00 0.00 179.01 179.50 3a6n h THR 54 N 0.00 0.79 -0.83 1.13 2.02 -0.98 0.21 112.91 115.25 3a6n h THR 54 Ca 0.04 -0.01 0.08 0.00 0.77 0.00 0.00 66.41 67.29 3a6n h THR 54 Cb 0.31 0.75 -0.07 0.00 -1.74 0.00 0.00 68.15 67.41 3a6n h THR 54 CO 0.00 0.01 0.49 0.03 0.37 0.00 0.00 175.52 176.42 3a6n h ARG 55 N 0.03 0.83 -0.21 6.66 3.08 -1.43 0.78 114.38 124.13 3a6n h ARG 55 Ca 0.12 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.12 3a6n h ARG 55 Cb 0.17 -0.19 -0.01 0.00 0.08 0.00 0.00 29.97 30.02 3a6n h ARG 55 CO -0.23 0.55 0.14 0.78 -1.07 0.00 0.00 179.97 180.14 3a6n h GLY 56 N 0.85 0.29 1.14 0.04 0.00 0.04 -0.49 103.07 104.95 3a6n h GLY 56 Ca 0.38 -0.11 -0.09 0.00 0.00 0.00 0.00 47.33 47.51 3a6n h GLY 56 CO -0.21 0.11 0.02 -2.08 0.00 0.00 0.00 176.54 174.37 3a6n h VAL 57 N 0.28 1.26 -0.28 4.60 2.07 0.29 -2.50 116.25 121.97 3a6n h VAL 57 Ca 0.08 -1.11 -0.02 0.00 0.82 0.00 0.00 66.70 66.47 3a6n h VAL 57 Cb -0.02 0.78 -0.01 0.00 -1.52 0.00 0.00 31.29 30.51 3a6n h VAL 57 CO -0.02 0.40 0.12 0.25 0.02 0.00 0.00 177.57 178.34 3a6n h LEU 58 N 0.95 0.39 -0.78 2.57 5.85 0.85 -2.12 115.31 123.01 3a6n h LEU 58 Ca 0.17 -0.16 0.04 0.00 0.84 0.00 0.00 57.88 58.78 3a6n h LEU 58 Cb 0.52 -0.10 -0.05 0.00 0.37 0.00 0.00 40.66 41.40 3a6n h LEU 58 CO 0.03 0.44 0.49 0.50 -0.34 0.00 0.00 178.44 179.56 3a6n h LYS 59 N 0.31 0.91 -0.43 1.25 3.64 -0.88 0.18 116.57 121.54 3a6n h LYS 59 Ca 0.09 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 59.40 3a6n h LYS 59 Cb 0.17 -0.20 -0.02 0.00 -0.41 0.00 0.00 32.23 31.77 3a6n h LYS 59 CO -0.01 0.60 0.20 0.28 -2.27 0.00 0.00 179.45 178.25 3a6n h VAL 60 N 0.94 1.19 0.03 2.00 2.07 -1.32 0.48 116.25 121.63 3a6n h VAL 60 Ca 0.32 -0.54 -0.00 0.00 0.82 0.00 0.00 66.70 67.30 3a6n h VAL 60 Cb 0.07 0.74 0.00 0.00 -1.52 0.00 0.00 31.29 30.58 3a6n h VAL 60 CO -0.13 0.21 -0.02 0.15 0.02 0.00 0.00 177.57 177.80 3a6n h PHE 61 N 0.56 -0.04 -0.24 1.57 3.57 -0.63 -2.34 116.94 119.40 3a6n h PHE 61 Ca 0.15 -0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.67 3a6n h PHE 61 Cb 0.14 0.01 -0.02 0.00 2.79 0.00 0.00 35.95 38.87 3a6n h PHE 61 CO -0.01 0.05 0.09 -0.07 -2.23 0.00 0.00 178.31 176.14 3a6n h LEU 62 N -0.12 0.11 -0.27 0.59 3.38 -0.48 -2.14 115.31 116.38 3a6n h LEU 62 Ca -0.00 0.02 0.06 0.00 0.09 0.00 0.00 57.88 58.05 3a6n h LEU 62 Cb 0.11 0.01 -0.06 0.00 0.09 0.00 0.00 40.66 40.80 3a6n h LEU 62 CO 0.01 0.10 -0.14 -0.33 0.09 0.00 0.00 178.44 178.16 3a6n h GLU 63 N 0.21 -0.11 -0.49 1.13 5.08 -0.81 0.44 114.58 120.04 3a6n h GLU 63 Ca 0.10 0.01 0.03 0.00 -1.00 0.00 0.00 59.36 58.50 3a6n h GLU 63 Cb 0.06 0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.30 3a6n h GLU 63 CO -0.10 -0.07 0.26 -0.91 -1.00 0.00 0.00 179.01 177.19 3a6n h ASN 64 N -0.11 0.40 -0.07 1.42 2.35 -1.21 0.35 115.58 118.71 3a6n h ASN 64 Ca 0.14 0.02 -0.16 0.00 -0.55 0.00 0.00 56.30 55.75 3a6n h ASN 64 Cb 0.33 -0.06 -0.01 0.00 0.05 0.00 0.00 38.32 38.63 3a6n h ASN 64 CO -0.34 0.28 -0.52 0.58 -1.65 0.00 0.00 177.43 175.78 3a6n h VAL 65 N 0.52 1.31 -0.32 2.81 2.07 -0.88 -2.59 116.25 119.17 3a6n h VAL 65 Ca 0.21 -1.74 -0.02 0.00 0.82 0.00 0.00 66.70 65.97 3a6n h VAL 65 Cb 0.08 1.69 -0.01 0.00 -1.52 0.00 0.00 31.29 31.52 3a6n h VAL 65 CO -0.13 0.55 0.12 0.40 0.02 0.00 0.00 177.57 178.53 3a6n h ILE 66 N 0.50 1.19 -0.20 4.57 1.08 0.38 -1.18 117.51 123.84 3a6n h ILE 66 Ca 0.02 -0.59 0.04 0.00 -0.39 0.00 0.00 64.86 63.93 3a6n h ILE 66 Cb 1.07 0.99 -0.04 0.00 -3.07 0.00 0.00 36.82 35.77 3a6n h ILE 66 CO 0.10 0.20 -0.04 -0.09 -0.69 0.00 0.00 178.15 177.64 3a6n h ARG 67 N 0.36 0.01 -0.50 2.37 2.43 -0.25 0.12 114.38 118.93 3a6n h ARG 67 Ca 0.10 -0.00 -0.13 0.00 -0.81 0.00 0.00 59.98 59.14 3a6n h ARG 67 Cb 0.21 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.74 3a6n h ARG 67 CO -0.01 0.01 -0.20 -0.44 -1.51 0.00 0.00 179.97 177.82 3a6n h ASP 68 N 0.02 1.03 0.30 -3.80 3.32 -1.42 -1.41 116.42 114.46 3a6n h ASP 68 Ca 0.10 -0.38 -0.01 0.00 0.02 0.00 0.00 57.03 56.75 3a6n h ASP 68 Cb 0.14 -0.28 0.00 0.00 0.22 0.00 0.00 39.33 39.41 3a6n h ASP 68 CO -0.20 1.19 -0.16 0.00 -1.72 0.00 0.00 179.24 178.35 3a6n h ALA 69 N 0.89 -0.43 -0.01 3.45 0.00 -0.90 -1.02 119.26 121.25 3a6n h ALA 69 Ca 0.12 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.94 3a6n h ALA 69 Cb 0.78 0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.75 3a6n h ALA 69 CO 0.06 -0.74 0.01 0.28 0.00 0.00 0.00 179.25 178.86 3a6n h VAL 70 N -0.43 0.80 -0.30 0.00 2.07 -0.76 -0.14 116.25 117.49 3a6n h VAL 70 Ca -0.04 0.00 -0.15 0.00 0.82 0.00 0.00 66.70 67.33 3a6n h VAL 70 Cb 0.34 0.99 -0.01 0.00 -1.52 0.00 0.00 31.29 31.10 3a6n h VAL 70 CO 0.05 0.00 -0.43 0.74 0.02 0.00 0.00 177.57 177.96 3a6n h THR 71 N 0.00 1.29 -0.52 2.57 2.02 -0.23 0.42 112.91 118.46 3a6n h THR 71 Ca 0.00 -1.61 -0.12 0.00 0.77 0.00 0.00 66.41 65.45 3a6n h THR 71 Cb 0.02 1.51 -0.02 0.00 -1.74 0.00 0.00 68.15 67.92 3a6n h THR 71 CO -0.00 0.52 -0.14 1.88 0.37 0.00 0.00 175.52 178.15 3a6n h TYR 72 N 0.62 1.15 0.85 3.16 0.05 0.15 -0.65 116.97 122.30 3a6n h TYR 72 Ca 0.04 -0.25 -0.04 0.00 0.05 0.00 0.00 58.73 58.53 3a6n h TYR 72 Cb 0.99 -0.28 0.00 0.00 1.01 0.00 0.00 36.73 38.45 3a6n h TYR 72 CO 0.05 1.08 -0.47 1.15 -1.05 0.00 0.00 178.16 178.92 3a6n h THR 73 N 0.89 0.00 -0.75 -2.88 2.02 -0.89 -2.36 112.91 108.94 3a6n h THR 73 Ca 0.13 0.00 0.17 0.00 0.77 0.00 0.00 66.41 67.48 3a6n h THR 73 Cb 0.71 0.00 -0.11 0.00 -1.74 0.00 0.00 68.15 67.01 3a6n h THR 73 CO 0.05 0.00 0.20 -0.08 0.37 0.00 0.00 175.52 176.06 3a6n h GLU 74 N -1.21 0.27 0.00 6.66 4.81 -0.89 0.13 114.58 124.35 3a6n h GLU 74 Ca -0.12 -0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.09 3a6n h GLU 74 Cb 0.95 -0.06 -0.00 0.00 0.63 0.00 0.00 28.75 30.27 3a6n h GLU 74 CO 0.15 0.18 -0.05 1.25 -0.73 0.00 0.00 179.01 179.82 3a6n h HIS 75 N 0.28 0.00 -0.33 0.92 2.76 -0.91 0.57 115.15 118.44 3a6n h HIS 75 Ca 0.43 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.60 3a6n h HIS 75 Cb 0.74 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.70 3a6n h HIS 75 CO -0.25 0.05 0.00 0.00 -1.30 0.00 0.00 177.93 176.43 3a6n n ALA 76 N -2.48 2.48 -3.97 5.26 0.00 0.44 -4.91 120.51 117.33 3a6n n ALA 76 Ca -0.03 -0.59 -0.31 0.00 0.00 0.00 0.00 53.44 52.51 3a6n n ALA 76 Cb 0.13 -0.98 0.02 0.00 0.00 0.00 0.00 19.45 18.62 3a6n n ALA 76 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3a6n n LYS 77 N 0.46 -5.17 -4.29 0.00 5.02 0.19 -4.98 118.16 109.39 3a6n n LYS 77 Ca 0.11 0.56 -0.24 0.00 -2.02 0.00 0.00 58.31 56.72 3a6n n LYS 77 Cb 0.30 -5.43 -0.08 0.00 -0.02 0.00 0.00 35.03 29.79 3a6n n LYS 77 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3a6n s ARG 78 N -6.67 2.15 0.00 1.97 0.52 -1.12 -5.03 118.95 110.76 3a6n s ARG 78 Ca 0.68 -1.68 0.06 0.00 -0.52 0.00 0.00 55.73 54.27 3a6n s ARG 78 Cb -0.35 -2.00 0.04 0.00 0.52 0.00 0.00 34.95 33.17 3a6n s ARG 78 CO 0.85 0.15 0.65 1.63 0.02 0.00 0.00 175.30 178.60 3a6n n LYS 79 N -0.98 0.40 -3.84 3.54 5.02 -1.26 -4.31 118.16 116.72 3a6n n LYS 79 Ca -0.04 -0.79 -0.36 0.00 -2.02 0.00 0.00 58.31 55.10 3a6n n LYS 79 Cb 0.62 -1.09 -0.13 0.00 -0.02 0.00 0.00 35.03 34.41 3a6n n LYS 79 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3a6n s THR 80 N -0.63 3.53 -0.13 -0.18 2.01 -1.26 -5.07 115.64 113.92 3a6n s THR 80 Ca 0.07 -0.78 -0.29 0.00 0.31 0.00 0.00 61.69 61.00 3a6n s THR 80 Cb 0.05 -2.79 -0.03 0.00 0.01 0.00 0.00 72.50 69.74 3a6n s THR 80 CO 0.09 0.16 1.37 -0.69 -0.69 0.00 0.00 174.62 174.86 3a6n s VAL 81 N 1.44 4.08 0.57 3.82 1.01 -1.26 -4.94 120.40 125.12 3a6n s VAL 81 Ca 0.02 1.32 0.00 0.00 0.00 0.00 0.00 61.98 63.32 3a6n s VAL 81 Cb -0.17 -3.85 0.04 0.00 0.00 0.00 0.00 36.38 32.40 3a6n s VAL 81 CO -0.00 -0.11 0.81 0.42 0.00 0.00 0.00 175.10 176.22 3a6n s THR 82 N 3.58 2.61 0.27 3.92 -4.23 -1.26 -4.98 115.64 115.54 3a6n s THR 82 Ca 0.60 -0.61 0.14 0.00 -1.18 0.00 0.00 61.69 60.64 3a6n s THR 82 Cb -0.25 -3.00 0.06 0.00 1.34 0.00 0.00 72.50 70.65 3a6n s THR 82 CO 0.19 0.00 1.72 0.00 -0.54 0.00 0.00 174.62 175.99 3a6n h ALA 83 N -0.03 1.09 -0.41 3.99 0.00 -1.95 -2.45 119.26 119.49 3a6n h ALA 83 Ca -0.42 -0.43 -0.08 0.00 0.00 0.00 0.00 54.91 53.98 3a6n h ALA 83 Cb 1.30 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 19.00 3a6n h ALA 83 CO 0.53 0.58 -0.08 0.52 0.00 0.00 0.00 179.25 180.81 3a6n h MET 84 N 0.00 0.72 -0.58 0.00 2.86 -1.94 -0.29 114.93 115.69 3a6n h MET 84 Ca -0.00 -0.22 0.03 0.00 -2.06 0.00 0.00 59.70 57.45 3a6n h MET 84 Cb 0.91 -0.07 -0.04 0.00 0.06 0.00 0.00 31.60 32.45 3a6n h MET 84 CO 0.06 0.78 0.34 -0.44 1.06 0.00 0.00 176.91 178.72 3a6n h ASP 85 N 0.66 0.55 -0.59 1.22 3.32 -1.79 0.99 116.42 120.78 3a6n h ASP 85 Ca 0.12 0.01 -0.10 0.00 0.02 0.00 0.00 57.03 57.08 3a6n h ASP 85 Cb 0.52 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.95 3a6n h ASP 85 CO 0.03 0.38 -0.02 0.58 -1.72 0.00 0.00 179.24 178.49 3a6n h VAL 86 N 0.67 1.27 -0.52 -1.35 2.07 -1.28 -0.13 116.25 116.97 3a6n h VAL 86 Ca 0.24 -1.17 -0.03 0.00 0.82 0.00 0.00 66.70 66.56 3a6n h VAL 86 Cb 0.05 0.85 -0.02 0.00 -1.52 0.00 0.00 31.29 30.64 3a6n h VAL 86 CO -0.11 0.42 0.22 0.58 0.02 0.00 0.00 177.57 178.70 3a6n h VAL 87 N 0.94 1.21 -0.41 2.57 2.07 -0.47 0.02 116.25 122.18 3a6n h VAL 87 Ca 0.16 -0.64 -0.10 0.00 0.82 0.00 0.00 66.70 66.95 3a6n h VAL 87 Cb 0.58 0.66 -0.02 0.00 -1.52 0.00 0.00 31.29 30.99 3a6n h VAL 87 CO 0.03 0.25 -0.14 1.88 0.02 0.00 0.00 177.57 179.61 3a6n h TYR 88 N 0.71 0.82 -0.02 1.57 0.05 -0.64 0.68 116.97 120.13 3a6n h TYR 88 Ca 0.18 -0.16 -0.00 0.00 0.05 0.00 0.00 58.73 58.80 3a6n h TYR 88 Cb 0.17 -0.21 -0.00 0.00 1.01 0.00 0.00 36.73 37.71 3a6n h TYR 88 CO 0.00 0.84 0.01 0.00 -1.05 0.00 0.00 178.16 177.96 3a6n h ALA 89 N 1.18 0.03 -0.77 3.88 0.00 -0.50 -1.02 119.26 122.06 3a6n h ALA 89 Ca 0.11 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.96 3a6n h ALA 89 Cb 0.62 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.36 3a6n h ALA 89 CO 0.04 -0.46 0.33 -0.07 0.00 0.00 0.00 179.25 179.10 3a6n h LEU 90 N -0.01 1.03 -1.17 0.00 3.38 -0.78 -1.76 115.31 116.01 3a6n h LEU 90 Ca 0.01 -0.16 0.07 0.00 0.09 0.00 0.00 57.88 57.89 3a6n h LEU 90 Cb 0.03 -0.27 -0.06 0.00 0.09 0.00 0.00 40.66 40.46 3a6n h LEU 90 CO -0.00 0.90 0.58 0.50 0.09 0.00 0.00 178.44 180.51 3a6n h LYS 91 N 1.09 0.95 -0.53 1.13 1.63 -0.54 -0.19 116.57 120.12 3a6n h LYS 91 Ca 0.26 -0.06 -0.01 0.00 -0.85 0.00 0.00 60.65 60.00 3a6n h LYS 91 Cb 0.17 -0.22 -0.03 0.00 -0.60 0.00 0.00 32.23 31.56 3a6n h LYS 91 CO -0.03 0.63 0.31 0.00 -3.45 0.00 0.00 179.45 176.91 3a6n h ARG 92 N 0.98 0.72 -0.52 1.90 3.08 -0.31 -2.29 114.38 117.94 3a6n h ARG 92 Ca 0.39 -0.07 0.00 0.00 0.07 0.00 0.00 59.98 60.37 3a6n h ARG 92 Cb 0.25 -0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.16 3a6n h ARG 92 CO -0.15 0.54 0.00 1.04 -1.07 0.00 0.00 179.97 180.33 3a6n n GLN 93 N -4.66 1.00 -2.45 0.04 6.02 -0.29 -4.85 117.38 112.20 3a6n n GLN 93 Ca 0.03 -0.00 -0.15 0.00 -0.01 0.00 0.00 57.00 56.86 3a6n n GLN 93 Cb 0.07 -1.26 0.00 0.00 1.02 0.00 0.00 30.24 30.07 3a6n n GLN 93 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3a6n n GLY 94 N 0.24 -0.22 2.49 1.08 0.00 -0.86 -4.96 105.19 102.96 3a6n n GLY 94 Ca 0.00 -0.23 -0.25 0.00 0.00 0.00 0.00 46.02 45.55 3a6n n GLY 94 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3a6n n ARG 95 N -2.63 2.11 -1.63 1.61 1.74 -0.24 -5.02 116.66 112.60 3a6n n ARG 95 Ca -0.14 -4.22 -0.48 0.00 -0.77 0.00 0.00 57.85 52.24 3a6n n ARG 95 Cb 0.62 -1.95 -0.04 0.00 -1.02 0.00 0.00 32.46 30.06 3a6n n ARG 95 CO 0.00 0.00 0.00 2.41 -1.52 0.00 0.00 177.63 178.52 3a6n n THR 96 N 0.53 0.26 -4.31 0.55 -1.04 -1.26 -4.29 114.28 104.71 3a6n n THR 96 Ca 0.28 -0.07 -0.34 0.00 -2.04 0.00 0.00 64.05 61.88 3a6n n THR 96 Cb 0.47 -1.22 -0.15 0.00 -1.82 0.00 0.00 70.33 67.61 3a6n n THR 96 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 3a6n s LEU 97 N 0.61 2.51 -0.13 -4.42 2.96 -1.26 -5.03 118.68 113.92 3a6n s LEU 97 Ca 0.78 -0.48 -0.09 0.00 -0.22 0.00 0.00 54.13 54.12 3a6n s LEU 97 Cb -0.78 -1.59 -0.04 0.00 0.50 0.00 0.00 46.19 44.28 3a6n s LEU 97 CO 0.44 0.05 0.17 -0.31 -1.32 0.00 0.00 176.35 175.38 3a6n s TYR 98 N 1.04 3.56 0.00 5.38 1.51 -1.26 -4.66 117.35 122.93 3a6n s TYR 98 Ca -0.01 0.53 0.00 0.00 -1.01 0.00 0.00 57.07 56.58 3a6n s TYR 98 Cb -0.15 -2.04 0.00 0.00 -0.11 0.00 0.00 41.96 39.67 3a6n s TYR 98 CO -0.03 0.61 0.00 0.41 -1.11 0.00 0.00 175.55 175.43 3a6n n GLY 99 N 2.37 1.30 1.11 0.71 0.00 -1.26 -4.99 105.19 104.43 3a6n n GLY 99 Ca -0.18 0.00 0.05 0.00 0.00 0.00 0.00 46.02 45.88 3a6n n GLY 99 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3a6n n PHE 100 N 0.00 0.00 1.11 1.61 3.01 -1.26 -4.88 117.46 117.05 3a6n n PHE 100 Ca 0.00 -0.83 0.12 0.00 1.01 0.00 0.00 57.45 57.75 3a6n n PHE 100 Cb 0.00 -0.18 0.60 0.00 -0.01 0.00 0.00 39.48 39.89 3a6n n PHE 100 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3a6n n GLY 101 N -0.12 -1.14 0.00 1.37 0.00 -1.26 -4.55 105.19 99.49 3a6n n GLY 101 Ca 0.10 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 46.01 3a6n n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93