#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cyt s ASP 2 N 0.00 6.19 0.55 1.61 -0.00 -1.26 -4.91 116.67 118.85 3cyt s ASP 2 Ca 0.00 -1.25 0.24 0.00 -0.00 0.00 0.00 52.55 51.54 3cyt s ASP 2 Cb 0.00 -2.27 1.54 0.00 -0.00 0.00 0.00 42.92 42.19 3cyt s ASP 2 CO 0.00 -0.91 2.17 0.58 -0.00 0.00 0.00 175.17 177.01 3cyt h VAL 3 N 5.87 0.72 -0.03 -1.27 2.07 -1.87 -1.44 116.25 120.29 3cyt h VAL 3 Ca -0.29 -0.15 -0.21 0.00 0.82 0.00 0.00 66.70 66.88 3cyt h VAL 3 Cb 1.10 1.09 -0.00 0.00 -1.52 0.00 0.00 31.29 31.95 3cyt h VAL 3 CO 1.00 0.04 -0.85 0.00 0.02 0.00 0.00 177.57 177.78 3cyt h ALA 4 N 1.96 0.46 0.13 1.67 0.00 -1.92 -1.74 119.26 119.83 3cyt h ALA 4 Ca -0.00 -0.67 -0.30 0.00 0.00 0.00 0.00 54.91 53.94 3cyt h ALA 4 Cb 0.08 -0.04 0.03 0.00 0.00 0.00 0.00 17.79 17.86 3cyt h ALA 4 CO 0.00 0.80 -1.26 0.87 0.00 0.00 0.00 179.25 179.66 3cyt h LYS 5 N 0.25 0.61 -0.77 0.00 1.57 -1.64 -3.00 116.57 113.58 3cyt h LYS 5 Ca -0.06 -0.83 0.12 0.00 -1.87 0.00 0.00 60.65 58.02 3cyt h LYS 5 Cb 1.46 0.28 -0.05 0.00 0.08 0.00 0.00 32.23 33.99 3cyt h LYS 5 CO 0.15 1.38 0.51 0.78 -0.57 0.00 0.00 179.45 181.69 3cyt h GLY 6 N 0.35 0.92 1.32 3.86 0.00 -1.41 -1.90 103.07 106.21 3cyt h GLY 6 Ca -0.19 -0.25 -0.03 0.00 0.00 0.00 0.00 47.33 46.86 3cyt h GLY 6 CO 0.24 0.12 0.24 1.70 0.00 0.00 0.00 176.54 178.83 3cyt h LYS 7 N 0.59 0.87 -0.45 4.80 3.64 -1.21 -0.29 116.57 124.53 3cyt h LYS 7 Ca 0.37 -0.14 -0.13 0.00 -1.27 0.00 0.00 60.65 59.49 3cyt h LYS 7 Cb 0.62 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.27 3cyt h LYS 7 CO -0.14 0.72 -0.21 -0.22 -2.27 0.00 0.00 179.45 177.33 3cyt h LYS 8 N 0.86 0.94 -0.28 1.90 3.64 -1.28 -0.87 116.57 121.47 3cyt h LYS 8 Ca 0.20 -0.41 0.00 0.00 -1.27 0.00 0.00 60.65 59.18 3cyt h LYS 8 Cb 0.17 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 31.95 3cyt h LYS 8 CO -0.02 1.07 0.18 1.15 -2.27 0.00 0.00 179.45 179.57 3cyt h THR 9 N 0.78 1.08 -0.17 1.00 2.02 -1.06 -0.15 112.91 116.41 3cyt h THR 9 Ca 0.10 -0.17 0.01 0.00 0.77 0.00 0.00 66.41 67.12 3cyt h THR 9 Cb 0.79 0.69 -0.02 0.00 -1.74 0.00 0.00 68.15 67.87 3cyt h THR 9 CO 0.07 0.08 0.07 0.15 0.37 0.00 0.00 175.52 176.26 3cyt h PHE 10 N 0.38 0.13 -0.19 3.16 3.04 -0.66 0.30 116.94 123.09 3cyt h PHE 10 Ca 0.10 0.01 -0.07 0.00 3.98 0.00 0.00 57.97 61.99 3cyt h PHE 10 Cb -0.02 -0.03 -0.01 0.00 2.56 0.00 0.00 35.95 38.44 3cyt h PHE 10 CO -0.05 0.07 -0.19 0.28 -2.02 0.00 0.00 178.31 176.39 3cyt h VAL 11 N 0.16 1.23 0.67 1.41 2.07 -0.83 0.18 116.25 121.14 3cyt h VAL 11 Ca 0.07 -1.04 -0.03 0.00 0.82 0.00 0.00 66.70 66.52 3cyt h VAL 11 Cb 0.03 1.29 0.01 0.00 -1.52 0.00 0.00 31.29 31.10 3cyt h VAL 11 CO -0.06 0.32 -0.32 -0.61 0.02 0.00 0.00 177.57 176.92 3cyt h GLN 12 N 0.31 -0.87 0.00 1.57 4.15 -0.83 -3.35 115.11 116.09 3cyt h GLN 12 Ca 0.05 0.06 -0.16 0.00 0.77 0.00 0.00 58.65 59.37 3cyt h GLN 12 Cb 0.52 0.20 -0.03 0.00 0.21 0.00 0.00 27.48 28.37 3cyt h GLN 12 CO 0.03 -0.55 -2.01 1.63 -1.93 0.00 0.00 178.83 176.01 3cyt n LYS 13 N -5.39 0.66 0.00 1.69 5.02 0.10 -4.79 118.16 115.46 3cyt n LYS 13 Ca -0.12 -0.05 0.00 0.00 -2.02 0.00 0.00 58.31 56.12 3cyt n LYS 13 Cb 0.37 -1.58 0.00 0.00 -0.02 0.00 0.00 35.03 33.80 3cyt n LYS 13 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3cyt h ALA 15 N 0.00 1.04 0.00 0.00 0.00 -1.07 -1.01 119.26 118.22 3cyt h ALA 15 Ca 0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 3cyt h ALA 15 Cb 1.00 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.79 3cyt h ALA 15 CO 0.00 -0.04 -0.10 -0.56 0.00 0.00 0.00 179.25 178.54 3cyt h GLN 16 N 0.00 0.00 -0.00 0.00 -0.00 -1.85 -3.14 115.11 110.11 3cyt h GLN 16 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 3cyt h GLN 16 Cb 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 27.56 3cyt h GLN 16 CO -0.00 0.10 -0.01 0.00 -0.00 0.00 0.00 178.83 178.92 3cyt s HIS 18 N -0.76 0.54 0.31 0.00 3.76 -0.66 -0.54 115.29 117.94 3cyt s HIS 18 Ca 0.00 -0.75 0.09 0.00 -0.15 0.00 0.00 55.06 54.26 3cyt s HIS 18 Cb 0.00 -0.35 -0.06 0.00 1.11 0.00 0.00 32.58 33.28 3cyt s HIS 18 CO 0.01 -0.21 -0.11 0.95 -0.85 0.00 0.00 174.74 174.53 3cyt s THR 19 N -2.54 2.15 -0.02 1.30 -4.23 -1.26 -4.44 115.64 106.60 3cyt s THR 19 Ca -0.03 -2.23 0.03 0.00 -1.18 0.00 0.00 61.69 58.28 3cyt s THR 19 Cb -0.02 -2.52 -0.04 0.00 1.34 0.00 0.00 72.50 71.26 3cyt s THR 19 CO -0.04 -0.28 0.07 1.33 -0.54 0.00 0.00 174.62 175.16 3cyt n VAL 20 N -0.70 0.00 -2.25 2.29 0.24 -1.26 -1.74 118.33 114.90 3cyt n VAL 20 Ca -0.05 -0.10 -0.31 0.00 -2.04 0.00 0.00 64.34 61.84 3cyt n VAL 20 Cb 0.63 0.49 -0.01 0.00 -1.47 0.00 0.00 33.84 33.48 3cyt n VAL 20 CO 0.00 0.00 0.00 -1.83 -2.14 0.00 0.00 176.83 172.86 3cyt s GLU 21 N -2.10 3.71 -0.06 7.34 1.03 -1.26 -3.55 118.70 123.81 3cyt s GLU 21 Ca -0.01 0.69 -0.29 0.00 0.03 0.00 0.00 54.97 55.39 3cyt s GLU 21 Cb 0.02 -2.18 -0.07 0.00 -0.80 0.00 0.00 34.13 31.10 3cyt s GLU 21 CO 0.12 -0.37 2.02 1.21 -1.33 0.00 0.00 175.26 176.91 3cyt s ASN 22 N -3.73 6.14 0.00 0.83 3.84 -1.26 -1.11 114.94 119.65 3cyt s ASN 22 Ca 0.55 2.35 0.00 0.00 0.21 0.00 0.00 52.86 55.96 3cyt s ASN 22 Cb -0.10 -2.52 0.00 0.00 -0.55 0.00 0.00 41.25 38.07 3cyt s ASN 22 CO 0.43 -1.35 0.00 0.61 -2.79 0.00 0.00 177.10 174.00 3cyt n GLY 23 N 4.92 2.79 3.73 1.21 0.00 -1.26 -5.02 105.19 111.56 3cyt n GLY 23 Ca 0.23 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.90 3cyt n GLY 23 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3cyt s GLY 24 N -2.54 2.52 0.46 -0.02 0.00 -0.26 -4.96 107.32 102.52 3cyt s GLY 24 Ca 0.00 0.95 -0.16 0.00 0.00 0.00 0.00 44.72 45.51 3cyt s GLY 24 CO 0.00 1.36 0.91 0.54 0.00 0.00 0.00 173.10 175.91 3cyt s LYS 25 N -3.69 3.97 0.02 2.90 1.02 -1.26 -4.77 119.74 117.93 3cyt s LYS 25 Ca 0.76 0.86 -0.29 0.00 0.02 0.00 0.00 55.97 57.32 3cyt s LYS 25 Cb -0.30 -2.22 -0.04 0.00 -0.52 0.00 0.00 37.83 34.75 3cyt s LYS 25 CO 0.41 -0.14 0.94 -1.01 -0.92 0.00 0.00 175.35 174.62 3cyt s HIS 26 N -2.44 3.69 0.00 3.18 3.76 -1.26 -4.09 115.29 118.13 3cyt s HIS 26 Ca 0.57 1.66 0.00 0.00 -0.15 0.00 0.00 55.06 57.15 3cyt s HIS 26 Cb -0.10 -3.06 0.00 0.00 1.11 0.00 0.00 32.58 30.53 3cyt s HIS 26 CO 0.27 0.06 0.00 1.63 -0.85 0.00 0.00 174.74 175.85 3cyt n LYS 27 N 3.59 0.55 -0.35 1.40 5.02 -1.26 -4.93 118.16 122.18 3cyt n LYS 27 Ca 0.04 0.00 0.05 0.00 -2.02 0.00 0.00 58.31 56.38 3cyt n LYS 27 Cb 0.51 0.00 0.23 0.00 -0.02 0.00 0.00 35.03 35.74 3cyt n LYS 27 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3cyt h VAL 28 N 0.00 1.00 -1.55 -0.18 2.07 -1.80 -3.43 116.25 112.36 3cyt h VAL 28 Ca 0.00 -0.36 -0.58 0.00 0.82 0.00 0.00 66.70 66.58 3cyt h VAL 28 Cb 0.00 -0.14 -0.09 0.00 -1.52 0.00 0.00 31.29 29.54 3cyt h VAL 28 CO 0.00 0.19 -0.50 -0.83 0.02 0.00 0.00 177.57 176.45 3cyt s GLY 29 N -3.43 2.38 0.71 2.17 0.00 0.29 -5.07 107.32 104.38 3cyt s GLY 29 Ca -0.12 -2.08 -0.14 0.00 0.00 0.00 0.00 44.72 42.38 3cyt s GLY 29 CO 0.81 -1.94 1.13 2.56 0.00 0.00 0.00 173.10 175.65 3cyt s PRO 30 N -3.89 2.43 0.54 2.90 0.04 -1.26 -4.62 135.00 131.14 3cyt s PRO 30 Ca 0.39 1.44 -0.20 0.00 0.04 0.00 0.00 61.00 62.67 3cyt s PRO 30 Cb 0.04 -1.90 -0.06 0.00 0.04 0.00 0.00 34.50 32.63 3cyt s PRO 30 CO 0.22 -1.54 1.16 1.21 0.04 0.00 0.00 177.00 178.09 3cyt s ASN 31 N -2.61 5.68 -0.07 6.66 3.84 -1.26 -4.35 114.94 122.83 3cyt s ASN 31 Ca 0.67 2.28 0.12 0.00 0.21 0.00 0.00 52.86 56.14 3cyt s ASN 31 Cb -0.22 -2.59 0.35 0.00 -0.55 0.00 0.00 41.25 38.24 3cyt s ASN 31 CO 0.46 -1.25 1.28 0.18 -2.79 0.00 0.00 177.10 174.98 3cyt n LEU 32 N -1.18 3.13 -4.70 3.21 4.77 -0.71 -4.90 117.00 116.61 3cyt n LEU 32 Ca 0.11 -2.42 -0.42 0.00 -0.03 0.00 0.00 56.01 53.25 3cyt n LEU 32 Cb 0.50 -0.33 -0.03 0.00 -2.33 0.00 0.00 43.42 41.23 3cyt n LEU 32 CO 0.44 0.69 1.30 0.86 -1.33 0.00 0.00 177.39 179.35 3cyt s TRP 33 N -1.75 2.67 0.00 -1.77 -0.11 -1.23 -2.20 118.94 114.54 3cyt s TRP 33 Ca 0.28 0.41 0.00 0.00 1.22 0.00 0.00 56.10 58.01 3cyt s TRP 33 Cb 0.19 -3.98 0.00 0.00 -1.50 0.00 0.00 33.47 28.19 3cyt s TRP 33 CO 0.11 -3.80 0.00 0.41 -4.62 0.00 0.00 176.95 169.05 3cyt n GLY 34 N 3.92 1.46 0.26 5.86 0.00 -0.66 -4.95 105.19 111.07 3cyt n GLY 34 Ca 0.15 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.19 3cyt n GLY 34 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3cyt h LEU 35 N 0.00 0.34 -9.74 0.99 5.85 -1.65 -3.37 115.31 107.74 3cyt h LEU 35 Ca 0.00 -0.06 -0.52 0.00 0.84 0.00 0.00 57.88 58.13 3cyt h LEU 35 Cb 0.00 -0.09 0.05 0.00 0.37 0.00 0.00 40.66 40.99 3cyt h LEU 35 CO 0.00 0.45 0.69 -0.36 -0.34 0.00 0.00 178.44 178.88 3cyt s PHE 36 N -4.87 3.13 0.00 1.25 0.08 -1.26 -2.76 117.98 113.55 3cyt s PHE 36 Ca -0.06 1.17 0.00 0.00 0.12 0.00 0.00 56.93 58.16 3cyt s PHE 36 Cb 0.16 -3.70 0.00 0.00 -0.57 0.00 0.00 43.02 38.90 3cyt s PHE 36 CO 0.74 -2.19 0.00 0.41 -0.10 0.00 0.00 175.22 174.09 3cyt n GLY 37 N 2.05 1.98 3.83 4.36 0.00 0.16 -5.01 105.19 112.56 3cyt n GLY 37 Ca 0.05 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.72 3cyt n GLY 37 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3cyt s ARG 38 N -0.47 4.12 0.72 1.61 1.70 -1.11 -4.85 118.95 120.66 3cyt s ARG 38 Ca 0.00 0.69 -0.11 0.00 -0.47 0.00 0.00 55.73 55.84 3cyt s ARG 38 Cb 0.00 -2.86 0.02 0.00 -0.57 0.00 0.00 34.95 31.54 3cyt s ARG 38 CO 0.00 0.41 1.07 0.15 -1.08 0.00 0.00 175.30 175.85 3cyt s LYS 39 N -2.06 2.70 0.72 3.89 1.02 -1.26 -1.31 119.74 123.44 3cyt s LYS 39 Ca 0.42 1.08 -0.16 0.00 0.02 0.00 0.00 55.97 57.33 3cyt s LYS 39 Cb -0.15 -1.96 0.03 0.00 -0.52 0.00 0.00 37.83 35.23 3cyt s LYS 39 CO 0.20 -1.29 1.23 0.95 -0.92 0.00 0.00 175.35 175.52 3cyt s THR 40 N -2.91 2.18 -0.28 2.17 -4.23 -0.91 -3.82 115.64 107.83 3cyt s THR 40 Ca 0.60 0.09 0.00 0.00 -1.18 0.00 0.00 61.69 61.20 3cyt s THR 40 Cb -0.16 -2.75 0.00 0.00 1.34 0.00 0.00 72.50 70.93 3cyt s THR 40 CO 0.53 -0.04 0.00 0.61 -0.54 0.00 0.00 174.62 175.18 3cyt n GLY 41 N 0.57 0.45 0.40 3.99 0.00 -1.19 -4.68 105.19 104.73 3cyt n GLY 41 Ca 0.14 -0.87 0.05 0.00 0.00 0.00 0.00 46.02 45.34 3cyt n GLY 41 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3cyt n GLN 42 N -2.21 0.95 -2.53 1.61 1.13 -1.25 -4.76 117.38 110.32 3cyt n GLN 42 Ca -0.03 -1.28 -0.41 0.00 -1.94 0.00 0.00 57.00 53.34 3cyt n GLN 42 Cb 0.28 -1.18 -0.04 0.00 0.11 0.00 0.00 30.24 29.41 3cyt n GLN 42 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 3cyt s ALA 43 N -0.82 3.34 0.12 -1.58 0.00 -1.26 -4.92 121.76 116.65 3cyt s ALA 43 Ca 0.13 0.77 -0.31 0.00 0.00 0.00 0.00 51.96 52.55 3cyt s ALA 43 Cb 0.08 -3.37 -0.09 0.00 0.00 0.00 0.00 23.12 19.74 3cyt s ALA 43 CO 0.12 -0.26 1.63 -1.21 0.00 0.00 0.00 175.76 176.04 3cyt s GLU 44 N 0.19 4.20 0.00 0.00 0.41 -1.26 -2.87 118.70 119.36 3cyt s GLU 44 Ca 0.52 2.38 0.00 0.00 -0.41 0.00 0.00 54.97 57.46 3cyt s GLU 44 Cb -0.28 -3.37 0.00 0.00 -1.78 0.00 0.00 34.13 28.70 3cyt s GLU 44 CO 0.32 -0.68 0.00 0.41 -0.49 0.00 0.00 175.26 174.82 3cyt n GLY 45 N 3.90 1.57 3.83 -1.39 0.00 -1.26 -5.02 105.19 106.82 3cyt n GLY 45 Ca 0.15 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.81 3cyt n GLY 45 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 3cyt s TYR 46 N -2.37 3.67 -0.65 1.61 5.04 -1.14 -5.05 117.35 118.46 3cyt s TYR 46 Ca 0.00 1.23 -0.18 0.00 -2.44 0.00 0.00 57.07 55.68 3cyt s TYR 46 Cb 0.00 -2.49 0.12 0.00 0.35 0.00 0.00 41.96 39.94 3cyt s TYR 46 CO 0.00 0.43 0.75 -1.12 -1.34 0.00 0.00 175.55 174.27 3cyt s SER 47 N -1.57 6.28 0.67 4.32 0.01 -1.26 -4.95 113.70 117.21 3cyt s SER 47 Ca 0.38 -1.62 -0.08 0.00 1.31 0.00 0.00 55.95 55.94 3cyt s SER 47 Cb -0.17 -2.30 0.03 0.00 0.21 0.00 0.00 66.02 63.80 3cyt s SER 47 CO 0.20 -1.06 1.00 -0.31 0.41 0.00 0.00 173.24 173.49 3cyt s TYR 48 N 2.43 3.13 0.72 2.43 2.02 -1.26 -5.05 117.35 121.76 3cyt s TYR 48 Ca 0.14 0.67 -0.12 0.00 -0.37 0.00 0.00 57.07 57.39 3cyt s TYR 48 Cb -0.21 -3.03 0.03 0.00 -0.40 0.00 0.00 41.96 38.35 3cyt s TYR 48 CO 0.03 -1.18 1.09 0.95 -1.57 0.00 0.00 175.55 174.87 3cyt s THR 49 N -3.21 3.50 -0.05 -0.71 -4.23 -1.26 -4.85 115.64 104.82 3cyt s THR 49 Ca 0.58 0.54 0.29 0.00 -1.18 0.00 0.00 61.69 61.91 3cyt s THR 49 Cb -0.11 -3.09 0.30 0.00 1.34 0.00 0.00 72.50 70.94 3cyt s THR 49 CO 0.47 -0.58 1.87 0.44 -0.54 0.00 0.00 174.62 176.27 3cyt h ASP 50 N -0.69 0.00 -0.01 3.99 5.19 -1.97 -1.82 116.42 121.12 3cyt h ASP 50 Ca -0.44 0.00 -0.12 0.00 -0.62 0.00 0.00 57.03 55.85 3cyt h ASP 50 Cb 1.23 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.75 3cyt h ASP 50 CO 0.53 0.00 -0.46 0.00 -3.12 0.00 0.00 179.24 176.19 3cyt h ALA 51 N 2.07 0.07 0.00 3.45 0.00 -1.87 -1.00 119.26 121.98 3cyt h ALA 51 Ca 0.00 -0.53 -0.14 0.00 0.00 0.00 0.00 54.91 54.25 3cyt h ALA 51 Cb 0.17 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 3cyt h ALA 51 CO 0.00 0.25 -0.64 -0.97 0.00 0.00 0.00 179.25 177.89 3cyt h ASN 52 N -0.24 0.00 -0.36 0.00 -0.00 -1.83 -2.25 115.58 110.91 3cyt h ASN 52 Ca -0.06 0.00 -0.10 0.00 -0.00 0.00 0.00 56.30 56.14 3cyt h ASN 52 Cb 1.18 0.00 -0.01 0.00 -0.00 0.00 0.00 38.32 39.49 3cyt h ASN 52 CO 0.09 0.64 -0.18 0.11 -0.00 0.00 0.00 177.43 178.10 3cyt h LYS 53 N 0.00 0.75 -0.01 6.67 1.57 -1.28 -3.16 116.57 121.11 3cyt h LYS 53 Ca -0.01 -0.33 0.00 0.00 -1.87 0.00 0.00 60.65 58.44 3cyt h LYS 53 Cb 1.21 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.50 3cyt h LYS 53 CO 0.08 0.95 -0.09 -1.13 -0.57 0.00 0.00 179.45 178.69 3cyt n SER 54 N -4.30 1.57 -0.22 0.86 3.41 -0.39 -4.33 113.62 110.22 3cyt n SER 54 Ca -0.02 -1.40 0.02 0.00 -0.26 0.00 0.00 58.87 57.21 3cyt n SER 54 Cb 0.41 0.06 0.14 0.00 -0.26 0.00 0.00 64.21 64.56 3cyt n SER 54 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 3cyt h LYS 55 N 2.32 0.39 0.00 4.33 1.63 -1.55 -3.46 116.57 120.23 3cyt h LYS 55 Ca 0.00 -0.02 0.00 0.00 -0.85 0.00 0.00 60.65 59.78 3cyt h LYS 55 Cb 0.57 -0.09 0.00 0.00 -0.60 0.00 0.00 32.23 32.11 3cyt h LYS 55 CO 0.00 0.26 0.00 0.41 -3.45 0.00 0.00 179.45 176.67 3cyt n GLY 56 N -1.31 0.61 3.97 5.01 0.00 -1.26 -5.05 105.19 107.16 3cyt n GLY 56 Ca 0.11 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.93 3cyt n GLY 56 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3cyt s ILE 57 N -2.09 4.50 -0.10 -0.61 -5.25 -1.26 -4.90 121.20 111.50 3cyt s ILE 57 Ca 0.00 -1.02 -0.12 0.00 -0.99 0.00 0.00 60.65 58.52 3cyt s ILE 57 Cb 0.00 -3.57 -0.05 0.00 2.95 0.00 0.00 42.46 41.80 3cyt s ILE 57 CO 0.00 -0.23 0.27 -0.69 -1.79 0.00 0.00 174.94 172.50 3cyt s VAL 58 N -2.11 5.29 -0.19 8.37 1.01 -1.26 -2.15 120.40 129.36 3cyt s VAL 58 Ca 0.40 0.51 -0.29 0.00 0.00 0.00 0.00 61.98 62.60 3cyt s VAL 58 Cb -0.09 -3.57 -0.04 0.00 0.00 0.00 0.00 36.38 32.68 3cyt s VAL 58 CO 0.30 0.53 1.73 0.26 0.00 0.00 0.00 175.10 177.91 3cyt s TRP 59 N -0.51 1.90 0.25 5.22 0.23 -0.43 -4.72 118.94 120.88 3cyt s TRP 59 Ca 0.18 0.43 0.03 0.00 -2.03 0.00 0.00 56.10 54.71 3cyt s TRP 59 Cb -0.14 -4.01 -0.01 0.00 0.03 0.00 0.00 33.47 29.35 3cyt s TRP 59 CO 0.07 -3.37 0.26 0.27 0.96 0.00 0.00 176.95 175.14 3cyt n ASN 60 N 8.75 -0.70 -0.26 2.95 0.23 -1.26 -0.66 115.26 124.30 3cyt n ASN 60 Ca 0.20 -2.51 -0.03 0.00 -0.53 0.00 0.00 54.58 51.71 3cyt n ASN 60 Cb 0.45 1.47 0.02 0.00 -2.08 0.00 0.00 39.78 39.64 3cyt n ASN 60 CO 0.00 0.00 0.00 0.78 -0.93 0.00 0.00 177.26 177.11 3cyt h ASN 61 N 1.47 -1.22 -0.49 0.53 4.21 -1.98 -1.22 115.58 116.89 3cyt h ASN 61 Ca -0.18 0.25 -0.07 0.00 1.21 0.00 0.00 56.30 57.51 3cyt h ASN 61 Cb 0.87 0.62 -0.02 0.00 -1.12 0.00 0.00 38.32 38.68 3cyt h ASN 61 CO 0.26 -0.30 0.02 -0.78 -1.29 0.00 0.00 177.43 175.34 3cyt h ASP 62 N -0.10 0.83 0.83 5.81 1.82 -1.95 -1.22 116.42 122.43 3cyt h ASP 62 Ca 0.28 -0.30 -0.19 0.00 -0.39 0.00 0.00 57.03 56.43 3cyt h ASP 62 Cb 0.57 -0.22 -0.02 0.00 0.68 0.00 0.00 39.33 40.33 3cyt h ASP 62 CO -0.78 0.92 -0.91 0.71 -1.61 0.00 0.00 179.24 177.57 3cyt h THR 63 N 0.72 1.61 -0.40 2.25 1.35 -1.74 -2.45 112.91 114.25 3cyt h THR 63 Ca 0.14 -3.00 -0.10 0.00 -0.55 0.00 0.00 66.41 62.91 3cyt h THR 63 Cb 0.48 2.64 -0.02 0.00 -1.73 0.00 0.00 68.15 69.53 3cyt h THR 63 CO 0.02 0.86 -0.16 -0.07 -0.25 0.00 0.00 175.52 175.92 3cyt h LEU 64 N 0.02 0.73 -0.99 3.87 3.38 -1.12 -0.96 115.31 120.24 3cyt h LEU 64 Ca -0.02 -0.23 -0.00 0.00 0.09 0.00 0.00 57.88 57.72 3cyt h LEU 64 Cb 1.59 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 42.10 3cyt h LEU 64 CO 0.12 0.90 0.60 0.24 0.09 0.00 0.00 178.44 180.39 3cyt h MET 65 N 0.66 1.28 -0.12 1.13 2.86 -1.07 0.95 114.93 120.62 3cyt h MET 65 Ca 0.10 -0.10 -0.20 0.00 -2.06 0.00 0.00 59.70 57.45 3cyt h MET 65 Cb 0.63 -0.28 0.01 0.00 0.06 0.00 0.00 31.60 32.03 3cyt h MET 65 CO 0.04 0.88 -0.69 1.49 1.06 0.00 0.00 176.91 179.69 3cyt h GLU 66 N 1.31 0.68 -0.44 1.72 4.81 -1.11 -3.18 114.58 118.36 3cyt h GLU 66 Ca 0.35 -0.57 -0.09 0.00 -0.13 0.00 0.00 59.36 58.91 3cyt h GLU 66 Cb -0.09 0.12 -0.02 0.00 0.63 0.00 0.00 28.75 29.40 3cyt h GLU 66 CO -0.07 1.19 -0.11 -0.92 -0.73 0.00 0.00 179.01 178.37 3cyt h TYR 67 N 0.36 0.86 0.00 0.92 5.03 -0.97 -2.43 116.97 120.74 3cyt h TYR 67 Ca -0.05 -0.16 0.00 0.00 2.58 0.00 0.00 58.73 61.10 3cyt h TYR 67 Cb 1.33 -0.22 0.00 0.00 1.55 0.00 0.00 36.73 39.39 3cyt h TYR 67 CO 0.10 0.85 0.00 -0.07 -1.32 0.00 0.00 178.16 177.72 3cyt h LEU 68 N 0.71 0.00 -0.71 2.82 3.38 -0.82 -2.03 115.31 118.66 3cyt h LEU 68 Ca 0.12 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.99 3cyt h LEU 68 Cb 0.59 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.33 3cyt h LEU 68 CO 0.04 0.00 -0.46 -0.08 0.09 0.00 0.00 178.44 178.03 3cyt h GLU 69 N 0.00 0.00 -0.76 1.13 4.81 -1.42 0.19 114.58 118.53 3cyt h GLU 69 Ca 0.00 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.21 3cyt h GLU 69 Cb 0.64 0.00 -0.18 0.00 0.63 0.00 0.00 28.75 29.84 3cyt h GLU 69 CO 0.00 0.46 -0.35 1.21 -0.73 0.00 0.00 179.01 179.59 3cyt s ASN 70 N -6.50 -1.16 0.22 1.04 3.84 -1.01 -3.76 114.94 107.61 3cyt s ASN 70 Ca 0.01 -0.74 -0.09 0.00 0.21 0.00 0.00 52.86 52.24 3cyt s ASN 70 Cb 0.11 1.49 0.22 0.00 -0.55 0.00 0.00 41.25 42.51 3cyt s ASN 70 CO 0.71 -0.11 1.86 -0.65 -2.79 0.00 0.00 177.10 176.12 3cyt h PRO 71 N 6.16 0.91 0.00 0.43 0.11 -1.61 -2.43 132.00 135.57 3cyt h PRO 71 Ca 0.03 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 66.08 3cyt h PRO 71 Cb 1.18 -0.20 0.00 0.00 0.11 0.00 0.00 31.00 32.09 3cyt h PRO 71 CO 0.03 0.60 0.00 1.57 -0.21 0.00 0.00 178.00 179.99 3cyt h LYS 72 N 0.93 0.00 0.02 1.05 2.10 -1.85 -0.43 116.57 118.39 3cyt h LYS 72 Ca 0.31 0.00 -0.27 0.00 -2.00 0.00 0.00 60.65 58.69 3cyt h LYS 72 Cb 0.02 0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 31.32 3cyt h LYS 72 CO -0.11 0.00 -1.44 -0.22 -2.00 0.00 0.00 179.45 175.67 3cyt h LYS 73 N 0.00 0.04 0.23 0.07 3.64 -1.90 -2.18 116.57 116.47 3cyt h LYS 73 Ca 0.00 -0.07 -0.33 0.00 -1.27 0.00 0.00 60.65 58.98 3cyt h LYS 73 Cb 0.54 0.03 0.03 0.00 -0.41 0.00 0.00 32.23 32.42 3cyt h LYS 73 CO 0.00 0.77 -1.45 -0.92 -2.27 0.00 0.00 179.45 175.59 3cyt h TYR 74 N 0.01 0.87 -2.79 1.91 3.20 -1.03 -3.36 116.97 115.79 3cyt h TYR 74 Ca -0.19 -0.64 -0.64 0.00 3.14 0.00 0.00 58.73 60.40 3cyt h TYR 74 Cb 1.93 -0.03 -0.40 0.00 1.54 0.00 0.00 36.73 39.77 3cyt h TYR 74 CO 0.01 1.51 -0.39 -0.89 -1.64 0.00 0.00 178.16 176.76 3cyt n ILE 75 N -3.67 2.43 -1.65 1.81 5.41 -0.21 -5.08 119.36 118.40 3cyt n ILE 75 Ca -0.15 -5.12 -0.51 0.00 1.00 0.00 0.00 62.75 57.96 3cyt n ILE 75 Cb 1.09 -2.19 -0.06 0.00 -0.71 0.00 0.00 39.64 37.78 3cyt n ILE 75 CO 0.00 0.00 0.00 -0.81 0.00 0.00 0.00 176.55 175.74 3cyt n PRO 76 N 1.57 1.58 0.00 0.38 -0.04 -0.82 -1.46 135.00 136.21 3cyt n PRO 76 Ca 0.24 0.57 0.00 0.00 -0.04 0.00 0.00 63.50 64.28 3cyt n PRO 76 Cb 0.37 -2.29 0.00 0.00 -0.04 0.00 0.00 33.50 31.54 3cyt n PRO 76 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3cyt n GLY 77 N 3.44 0.49 3.76 0.55 0.00 -1.26 -4.81 105.19 107.35 3cyt n GLY 77 Ca 0.21 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.86 3cyt n GLY 77 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 3cyt s THR 78 N -2.00 2.67 -0.32 2.61 -1.32 -0.53 -4.81 115.64 111.94 3cyt s THR 78 Ca 0.00 0.44 0.13 0.00 -1.21 0.00 0.00 61.69 61.05 3cyt s THR 78 Cb 0.00 -3.19 0.77 0.00 -1.51 0.00 0.00 72.50 68.57 3cyt s THR 78 CO 0.00 -0.07 1.66 2.29 -2.21 0.00 0.00 174.62 176.30 3cyt n LYS 79 N -1.33 4.63 -2.96 7.08 2.85 -1.26 -4.73 118.16 122.44 3cyt n LYS 79 Ca 0.12 -2.94 -0.44 0.00 -1.05 0.00 0.00 58.31 54.01 3cyt n LYS 79 Cb 0.49 -2.21 -0.04 0.00 -0.65 0.00 0.00 35.03 32.62 3cyt n LYS 79 CO 0.00 0.00 0.00 1.41 -0.05 0.00 0.00 177.40 178.76 3cyt s MET 80 N -2.63 3.20 -0.68 -1.58 1.75 -1.26 -4.97 119.30 113.13 3cyt s MET 80 Ca 0.51 -1.20 -0.20 0.00 -1.25 0.00 0.00 55.69 53.55 3cyt s MET 80 Cb 0.39 -4.38 0.10 0.00 2.84 0.00 0.00 34.83 33.78 3cyt s MET 80 CO 0.15 -1.72 0.86 0.42 -0.65 0.00 0.00 175.02 174.08 3cyt s ILE 81 N 3.30 4.68 -0.28 10.11 -1.09 -1.26 -4.77 121.20 131.89 3cyt s ILE 81 Ca 0.21 -0.96 -0.17 0.00 -2.23 0.00 0.00 60.65 57.50 3cyt s ILE 81 Cb -0.16 -4.60 0.10 0.00 -1.58 0.00 0.00 42.46 36.22 3cyt s ILE 81 CO 0.05 -1.29 0.79 0.12 -1.23 0.00 0.00 174.94 173.37 3cyt s PHE 82 N 3.00 -0.89 0.23 3.97 2.19 -1.26 -5.08 117.98 120.15 3cyt s PHE 82 Ca 0.19 1.79 0.15 0.00 0.33 0.00 0.00 56.93 59.39 3cyt s PHE 82 Cb -0.18 0.52 0.58 0.00 -1.31 0.00 0.00 43.02 42.63 3cyt s PHE 82 CO 0.04 -0.44 1.70 0.00 1.83 0.00 0.00 175.22 178.36 3cyt h ALA 83 N 6.56 1.03 0.00 11.12 0.00 -1.96 -3.42 119.26 132.59 3cyt h ALA 83 Ca -0.29 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.20 3cyt h ALA 83 Cb 1.21 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.93 3cyt h ALA 83 CO 0.17 0.58 0.00 0.41 0.00 0.00 0.00 179.25 180.40 3cyt n GLY 84 N 0.15 2.86 3.05 0.00 0.00 -1.26 -4.53 105.19 105.45 3cyt n GLY 84 Ca -0.01 -1.97 -0.32 0.00 0.00 0.00 0.00 46.02 43.72 3cyt n GLY 84 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3cyt s ILE 85 N -2.02 2.24 0.06 -0.61 -1.09 0.05 -4.98 121.20 114.85 3cyt s ILE 85 Ca 0.00 -1.94 0.14 0.00 -2.23 0.00 0.00 60.65 56.62 3cyt s ILE 85 Cb 0.00 -2.47 0.02 0.00 -1.58 0.00 0.00 42.46 38.43 3cyt s ILE 85 CO 0.00 -0.28 1.52 0.11 -1.23 0.00 0.00 174.94 175.07 3cyt h LYS 86 N 7.71 0.00 -5.77 2.79 1.79 -1.85 -3.38 116.57 117.86 3cyt h LYS 86 Ca -0.13 0.00 -0.59 0.00 -2.18 0.00 0.00 60.65 57.76 3cyt h LYS 86 Cb 1.03 0.00 -0.08 0.00 -1.58 0.00 0.00 32.23 31.60 3cyt h LYS 86 CO 0.49 0.58 0.20 0.15 -1.08 0.00 0.00 179.45 179.78 3cyt s LYS 87 N -3.19 4.25 0.37 3.15 1.02 -1.26 -4.97 119.74 119.11 3cyt s LYS 87 Ca 0.01 0.75 0.09 0.00 0.02 0.00 0.00 55.97 56.85 3cyt s LYS 87 Cb 0.10 -3.57 0.83 0.00 -0.52 0.00 0.00 37.83 34.67 3cyt s LYS 87 CO 0.74 -0.24 1.91 -0.22 -0.92 0.00 0.00 175.35 176.62 3cyt h LYS 88 N 7.38 0.65 -0.18 1.68 3.64 -2.00 -2.34 116.57 125.40 3cyt h LYS 88 Ca -0.31 -0.04 -0.16 0.00 -1.27 0.00 0.00 60.65 58.87 3cyt h LYS 88 Cb 1.14 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.81 3cyt h LYS 88 CO 0.79 0.43 -0.55 0.78 -2.27 0.00 0.00 179.45 178.63 3cyt h GLY 89 N 0.67 0.60 2.00 5.01 0.00 -1.98 -2.00 103.07 107.36 3cyt h GLY 89 Ca 0.39 -0.70 -0.09 0.00 0.00 0.00 0.00 47.33 46.92 3cyt h GLY 89 CO -0.15 0.63 -0.45 -2.09 0.00 0.00 0.00 176.54 174.47 3cyt h GLU 90 N 0.42 0.00 -0.22 4.80 4.81 -1.88 -1.98 114.58 120.53 3cyt h GLU 90 Ca 0.01 0.00 -0.16 0.00 -0.13 0.00 0.00 59.36 59.08 3cyt h GLU 90 Cb 1.10 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.48 3cyt h GLU 90 CO 0.10 0.45 -0.49 0.00 -0.73 0.00 0.00 179.01 178.35 3cyt h ARG 91 N 0.00 0.72 -0.07 1.92 3.08 -1.21 0.15 114.38 118.97 3cyt h ARG 91 Ca -0.00 -0.48 0.03 0.00 0.07 0.00 0.00 59.98 59.59 3cyt h ARG 91 Cb 1.06 0.07 -0.03 0.00 0.08 0.00 0.00 29.97 31.15 3cyt h ARG 91 CO 0.06 1.10 -0.09 1.96 -1.07 0.00 0.00 179.97 181.93 3cyt h GLN 92 N 0.44 -0.12 -0.67 0.04 4.20 -1.38 0.50 115.11 118.12 3cyt h GLN 92 Ca 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 58.65 58.66 3cyt h GLN 92 Cb 1.10 0.03 -0.03 0.00 0.30 0.00 0.00 27.48 28.88 3cyt h GLN 92 CO 0.11 -0.08 0.17 -0.44 -0.67 0.00 0.00 178.83 177.92 3cyt h ASP 93 N -0.13 0.99 0.41 1.46 3.32 -1.18 0.16 116.42 121.45 3cyt h ASP 93 Ca 0.06 -0.20 -0.15 0.00 0.02 0.00 0.00 57.03 56.76 3cyt h ASP 93 Cb 0.21 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.49 3cyt h ASP 93 CO -0.14 0.95 -0.63 0.25 -1.72 0.00 0.00 179.24 177.95 3cyt h LEU 94 N 1.00 0.24 -0.67 1.55 5.85 -0.04 0.03 115.31 123.27 3cyt h LEU 94 Ca 0.21 -0.14 -0.13 0.00 0.84 0.00 0.00 57.88 58.66 3cyt h LEU 94 Cb 0.34 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.29 3cyt h LEU 94 CO -0.00 0.80 -0.37 0.58 -0.34 0.00 0.00 178.44 179.11 3cyt h VAL 95 N 0.15 1.29 -0.40 1.05 2.07 0.04 -1.22 116.25 119.23 3cyt h VAL 95 Ca -0.01 -1.52 -0.10 0.00 0.82 0.00 0.00 66.70 65.89 3cyt h VAL 95 Cb 1.14 1.48 -0.02 0.00 -1.52 0.00 0.00 31.29 32.37 3cyt h VAL 95 CO 0.10 0.49 -0.17 0.00 0.02 0.00 0.00 177.57 178.00 3cyt h ALA 96 N 1.08 0.95 -0.23 1.67 0.00 -0.26 -1.70 119.26 120.78 3cyt h ALA 96 Ca 0.05 -0.34 -0.09 0.00 0.00 0.00 0.00 54.91 54.53 3cyt h ALA 96 Cb 0.87 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.50 3cyt h ALA 96 CO 0.08 0.61 -0.21 -0.92 0.00 0.00 0.00 179.25 178.81 3cyt h TYR 97 N 0.66 0.65 -0.73 0.00 3.20 -0.37 -2.97 116.97 117.42 3cyt h TYR 97 Ca 0.10 -0.19 0.14 0.00 3.14 0.00 0.00 58.73 61.92 3cyt h TYR 97 Cb 0.66 -0.14 -0.05 0.00 1.54 0.00 0.00 36.73 38.75 3cyt h TYR 97 CO 0.03 0.87 0.49 -0.07 -1.64 0.00 0.00 178.16 177.84 3cyt h LEU 98 N 0.24 0.38 -0.52 2.82 4.07 -1.01 0.19 115.31 121.49 3cyt h LEU 98 Ca 0.04 0.02 -0.02 0.00 0.08 0.00 0.00 57.88 58.00 3cyt h LEU 98 Cb 0.75 -0.06 -0.02 0.00 1.08 0.00 0.00 40.66 42.41 3cyt h LEU 98 CO 0.05 0.20 0.25 0.50 -1.08 0.00 0.00 178.44 178.37 3cyt h LYS 99 N 0.41 0.75 -0.24 1.13 3.64 -1.30 0.66 116.57 121.63 3cyt h LYS 99 Ca 0.35 -0.11 -0.10 0.00 -1.27 0.00 0.00 60.65 59.53 3cyt h LYS 99 Cb 0.80 -0.14 -0.00 0.00 -0.41 0.00 0.00 32.23 32.48 3cyt h LYS 99 CO -0.11 0.62 -0.22 1.03 -2.27 0.00 0.00 179.45 178.49 3cyt h SER 100 N 0.70 0.61 0.06 4.20 0.87 -0.68 -3.33 113.55 115.97 3cyt h SER 100 Ca 0.18 -0.47 0.00 0.00 -1.23 0.00 0.00 61.79 60.27 3cyt h SER 100 Cb 0.11 -0.17 0.00 0.00 -0.44 0.00 0.00 62.40 61.90 3cyt h SER 100 CO -0.02 0.95 -0.19 0.00 -0.53 0.00 0.00 176.83 177.04 3cyt n ALA 101 N -2.46 2.94 -0.47 6.23 0.00 0.41 -4.04 120.51 123.11 3cyt n ALA 101 Ca -0.05 -0.53 0.07 0.00 0.00 0.00 0.00 53.44 52.94 3cyt n ALA 101 Cb 0.42 -0.99 0.22 0.00 0.00 0.00 0.00 19.45 19.10 3cyt n ALA 101 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 3cyt n THR 102 N 0.12 1.47 -1.37 0.00 -2.24 0.17 -4.58 114.28 107.86 3cyt n THR 102 Ca 0.14 -1.27 0.00 0.00 -2.27 0.00 0.00 64.05 60.64 3cyt n THR 102 Cb 0.43 0.24 0.00 0.00 -2.10 0.00 0.00 70.33 68.90 3cyt n THR 102 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96