#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1cm3 s PHE 2 N 0.00 0.38 0.04 1.12 5.36 -0.28 -4.98 117.98 119.63 1cm3 s PHE 2 Ca 0.00 -0.04 0.02 0.00 -0.96 0.00 0.00 56.93 55.94 1cm3 s PHE 2 Cb 0.00 -0.40 -0.03 0.00 -0.34 0.00 0.00 43.02 42.26 1cm3 s PHE 2 CO 0.00 -0.11 -0.07 -0.65 -1.46 0.00 0.00 175.22 172.94 1cm3 s GLN 3 N 0.73 0.52 -0.16 10.12 -0.21 -1.26 -0.52 119.66 128.89 1cm3 s GLN 3 Ca -0.08 -0.81 -0.22 0.00 0.02 0.00 0.00 55.36 54.27 1cm3 s GLN 3 Cb -0.11 -0.19 0.06 0.00 1.00 0.00 0.00 33.01 33.77 1cm3 s GLN 3 CO -0.01 0.02 0.57 -1.14 -2.12 0.00 0.00 175.29 172.61 1cm3 s GLN 4 N -1.89 0.76 0.25 2.91 0.74 -0.48 -4.99 119.66 116.96 1cm3 s GLN 4 Ca -0.08 0.57 -0.02 0.00 0.05 0.00 0.00 55.36 55.88 1cm3 s GLN 4 Cb -0.08 0.36 -0.04 0.00 1.10 0.00 0.00 33.01 34.35 1cm3 s GLN 4 CO -0.01 -0.15 0.46 -1.21 -0.55 0.00 0.00 175.29 173.84 1cm3 s GLU 5 N -0.22 3.55 -0.15 1.67 2.02 -1.26 -0.84 118.70 123.47 1cm3 s GLU 5 Ca -0.04 -0.25 -0.22 0.00 0.02 0.00 0.00 54.97 54.48 1cm3 s GLU 5 Cb -0.03 -2.76 0.06 0.00 0.10 0.00 0.00 34.13 31.50 1cm3 s GLU 5 CO 0.03 0.31 0.57 0.54 0.02 0.00 0.00 175.26 176.73 1cm3 s VAL 6 N -2.00 0.01 -0.17 2.63 0.11 -0.32 -4.97 120.40 115.69 1cm3 s VAL 6 Ca 0.40 -0.07 -0.08 0.00 -2.93 0.00 0.00 61.98 59.30 1cm3 s VAL 6 Cb -0.11 -0.83 -0.04 0.00 -1.53 0.00 0.00 36.38 33.87 1cm3 s VAL 6 CO 0.30 -0.04 0.10 -0.89 -3.33 0.00 0.00 175.10 171.25 1cm3 s THR 7 N -0.30 5.14 -0.28 5.04 2.01 -1.26 -0.77 115.64 125.21 1cm3 s THR 7 Ca -0.05 0.09 -0.28 0.00 0.31 0.00 0.00 61.69 61.76 1cm3 s THR 7 Cb -0.03 -3.30 0.01 0.00 0.01 0.00 0.00 72.50 69.18 1cm3 s THR 7 CO 0.04 0.50 1.01 -0.63 -0.69 0.00 0.00 174.62 174.84 1cm3 s ILE 8 N -0.01 4.62 -1.03 1.82 1.01 0.16 -4.70 121.20 123.08 1cm3 s ILE 8 Ca 0.08 1.74 0.13 0.00 0.00 0.00 0.00 60.65 62.60 1cm3 s ILE 8 Cb -0.12 -4.32 -0.04 0.00 0.01 0.00 0.00 42.46 37.98 1cm3 s ILE 8 CO 0.00 -0.33 0.68 0.35 0.00 0.00 0.00 174.94 175.65 1cm3 n THR 9 N 5.61 0.00 0.00 2.92 -2.24 -1.26 -0.01 114.28 119.30 1cm3 n THR 9 Ca 0.10 -0.31 0.00 0.00 -2.27 0.00 0.00 64.05 61.57 1cm3 n THR 9 Cb 0.47 1.11 0.00 0.00 -2.10 0.00 0.00 70.33 69.81 1cm3 n THR 9 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1cm3 n ALA 10 N -0.52 0.00 -0.13 6.98 0.00 -1.26 -4.87 120.51 120.71 1cm3 n ALA 10 Ca 0.05 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.57 1cm3 n ALA 10 Cb 0.25 0.00 0.42 0.00 0.00 0.00 0.00 19.45 20.12 1cm3 n ALA 10 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1cm3 h PRO 11 N 0.00 0.58 -0.66 0.00 0.13 -1.94 -1.35 132.00 128.76 1cm3 h PRO 11 Ca 0.00 -0.03 0.00 0.00 -0.87 0.00 0.00 66.00 65.10 1cm3 h PRO 11 Cb 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 31.00 31.00 1cm3 h PRO 11 CO 0.00 0.38 0.00 0.09 -0.23 0.00 0.00 178.00 178.24 1cm3 n ASN 12 N -4.48 4.77 0.00 1.44 3.02 -1.26 -4.47 115.26 114.27 1cm3 n ASN 12 Ca 0.10 -2.45 0.00 0.00 -0.03 0.00 0.00 54.58 52.20 1cm3 n ASN 12 Cb 0.28 -0.58 0.00 0.00 -0.61 0.00 0.00 39.78 38.87 1cm3 n ASN 12 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1cm3 n GLY 13 N 1.15 1.26 3.15 7.41 0.00 -0.51 -3.35 105.19 114.30 1cm3 n GLY 13 Ca 0.26 -0.57 -0.44 0.00 0.00 0.00 0.00 46.02 45.27 1cm3 n GLY 13 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1cm3 n LEU 14 N 0.00 6.00 -4.95 0.99 7.94 0.25 -4.82 117.00 122.42 1cm3 n LEU 14 Ca 0.00 -4.84 -0.27 0.00 -1.11 0.00 0.00 56.01 49.79 1cm3 n LEU 14 Cb 0.00 -1.46 0.14 0.00 0.53 0.00 0.00 43.42 42.63 1cm3 n LEU 14 CO 0.00 1.30 0.74 1.51 -1.11 0.00 0.00 177.39 179.83 1cm3 s ASP 15 N 0.75 3.80 0.00 1.96 -4.77 -1.21 -4.45 116.67 112.75 1cm3 s ASP 15 Ca 0.36 0.16 0.00 0.00 -3.30 0.00 0.00 52.55 49.78 1cm3 s ASP 15 Cb 0.01 -0.42 0.00 0.00 -1.09 0.00 0.00 42.92 41.42 1cm3 s ASP 15 CO 0.01 -2.27 0.00 0.41 0.70 0.00 0.00 175.17 174.02 1cm3 n THR 16 N -3.36 0.00 0.03 2.11 -1.04 -1.26 -0.59 114.28 110.17 1cm3 n THR 16 Ca 0.14 0.00 -0.11 0.00 -2.04 0.00 0.00 64.05 62.04 1cm3 n THR 16 Cb 0.60 0.00 -0.04 0.00 -1.82 0.00 0.00 70.33 69.07 1cm3 n THR 16 CO 0.00 0.00 0.00 -0.09 -0.64 0.00 0.00 175.07 174.34 1cm3 h ARG 17 N 0.00 -0.35 -0.85 -2.82 2.43 -1.99 -0.88 114.38 109.91 1cm3 h ARG 17 Ca 0.00 0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.20 1cm3 h ARG 17 Cb 0.00 0.08 -0.04 0.00 -0.42 0.00 0.00 29.97 29.59 1cm3 h ARG 17 CO 0.00 -0.24 0.55 -1.35 -1.51 0.00 0.00 179.97 177.43 1cm3 h PRO 18 N -0.37 1.13 -0.53 0.20 0.11 -1.78 -1.22 132.00 129.54 1cm3 h PRO 18 Ca 0.08 -0.08 -0.05 0.00 0.11 0.00 0.00 66.00 66.07 1cm3 h PRO 18 Cb 0.48 -0.25 -0.02 0.00 0.11 0.00 0.00 31.00 31.32 1cm3 h PRO 18 CO -0.27 0.76 0.15 0.00 -0.21 0.00 0.00 178.00 178.42 1cm3 h ALA 19 N 1.45 0.69 -0.57 -0.75 0.00 -0.36 0.36 119.26 120.08 1cm3 h ALA 19 Ca 0.31 -0.20 -0.08 0.00 0.00 0.00 0.00 54.91 54.94 1cm3 h ALA 19 Cb -0.12 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.45 1cm3 h ALA 19 CO -0.07 0.37 0.04 0.00 0.00 0.00 0.00 179.25 179.59 1cm3 h ALA 20 N 1.02 0.98 -0.56 0.00 0.00 -0.81 -0.53 119.26 119.36 1cm3 h ALA 20 Ca 0.17 -0.28 -0.05 0.00 0.00 0.00 0.00 54.91 54.74 1cm3 h ALA 20 Cb 0.31 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 1cm3 h ALA 20 CO -0.00 0.63 0.13 0.37 0.00 0.00 0.00 179.25 180.38 1cm3 h GLN 21 N 0.90 0.89 -0.15 0.00 4.15 -0.90 -0.96 115.11 119.03 1cm3 h GLN 21 Ca 0.17 -0.22 -0.01 0.00 0.77 0.00 0.00 58.65 59.37 1cm3 h GLN 21 Cb 0.47 -0.12 -0.01 0.00 0.21 0.00 0.00 27.48 28.04 1cm3 h GLN 21 CO 0.02 0.83 0.07 0.35 -1.93 0.00 0.00 178.83 178.17 1cm3 h PHE 22 N 0.79 0.21 -0.88 3.99 3.04 -0.56 -1.30 116.94 122.24 1cm3 h PHE 22 Ca 0.17 -0.01 -0.01 0.00 3.98 0.00 0.00 57.97 62.10 1cm3 h PHE 22 Cb 0.35 -0.07 -0.04 0.00 2.56 0.00 0.00 35.95 38.75 1cm3 h PHE 22 CO 0.02 0.26 0.49 0.28 -2.02 0.00 0.00 178.31 177.34 1cm3 h VAL 23 N 0.10 1.25 -0.69 1.41 2.07 -0.97 0.70 116.25 120.13 1cm3 h VAL 23 Ca 0.05 -0.61 -0.06 0.00 0.82 0.00 0.00 66.70 66.91 1cm3 h VAL 23 Cb 0.13 0.06 -0.03 0.00 -1.52 0.00 0.00 31.29 29.92 1cm3 h VAL 23 CO -0.01 0.28 0.21 0.50 0.02 0.00 0.00 177.57 178.57 1cm3 h LYS 24 N 1.22 1.08 -0.44 1.57 3.64 -0.91 -0.86 116.57 121.87 1cm3 h LYS 24 Ca 0.31 -0.24 -0.12 0.00 -1.27 0.00 0.00 60.65 59.33 1cm3 h LYS 24 Cb 0.01 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 31.66 1cm3 h LYS 24 CO -0.05 0.93 -0.21 0.93 -2.27 0.00 0.00 179.45 178.78 1cm3 h GLU 25 N 1.01 0.88 -0.71 1.90 5.08 -0.67 -2.91 114.58 119.16 1cm3 h GLU 25 Ca 0.22 -0.36 -0.04 0.00 -1.00 0.00 0.00 59.36 58.19 1cm3 h GLU 25 Cb 0.31 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.49 1cm3 h GLU 25 CO -0.01 1.01 0.30 0.00 -1.00 0.00 0.00 179.01 179.31 1cm3 h ALA 26 N 0.99 1.19 0.00 3.43 0.00 -0.40 -1.54 119.26 122.93 1cm3 h ALA 26 Ca 0.10 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1cm3 h ALA 26 Cb 0.76 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.26 1cm3 h ALA 26 CO 0.06 0.59 0.00 0.87 0.00 0.00 0.00 179.25 180.78 1cm3 h LYS 27 N 1.02 0.00 0.00 0.00 1.57 -0.97 -2.38 116.57 115.81 1cm3 h LYS 27 Ca 0.24 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.02 1cm3 h LYS 27 Cb 0.16 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.47 1cm3 h LYS 27 CO -0.02 0.00 0.00 0.41 -0.57 0.00 0.00 179.45 179.27 1cm3 n GLY 28 N -0.61 -1.25 3.70 3.86 0.00 -0.58 -4.71 105.19 105.60 1cm3 n GLY 28 Ca -0.01 -0.02 -0.33 0.00 0.00 0.00 0.00 46.02 45.66 1cm3 n GLY 28 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1cm3 s PHE 29 N -3.09 3.11 0.05 1.61 0.08 -0.90 -5.03 117.98 113.82 1cm3 s PHE 29 Ca 0.08 0.10 0.10 0.00 0.12 0.00 0.00 56.93 57.33 1cm3 s PHE 29 Cb 0.12 -1.68 -0.05 0.00 -0.57 0.00 0.00 43.02 40.83 1cm3 s PHE 29 CO 0.39 0.48 1.37 1.79 -0.10 0.00 0.00 175.22 179.14 1cm3 h THR 30 N 3.46 1.42 -3.89 0.64 1.35 -1.86 -3.47 112.91 110.56 1cm3 h THR 30 Ca -0.49 -2.91 -0.55 0.00 -0.55 0.00 0.00 66.41 61.91 1cm3 h THR 30 Cb 1.18 2.64 0.18 0.00 -1.73 0.00 0.00 68.15 70.42 1cm3 h THR 30 CO 0.58 0.79 0.16 -1.20 -0.25 0.00 0.00 175.52 175.60 1cm3 n SER 31 N -3.35 0.60 -4.66 5.36 7.64 -1.26 -4.93 113.62 113.01 1cm3 n SER 31 Ca 0.00 0.64 -0.43 0.00 1.01 0.00 0.00 58.87 60.09 1cm3 n SER 31 Cb 0.84 -1.43 -0.02 0.00 -1.01 0.00 0.00 64.21 62.59 1cm3 n SER 31 CO 0.00 0.00 0.00 -0.70 -3.01 0.00 0.00 175.04 171.33 1cm3 s GLU 32 N -3.57 4.26 -0.11 1.43 2.12 -0.09 -4.85 118.70 117.90 1cm3 s GLU 32 Ca 0.73 1.40 0.01 0.00 0.36 0.00 0.00 54.97 57.48 1cm3 s GLU 32 Cb -0.33 -3.65 -0.02 0.00 0.26 0.00 0.00 34.13 30.40 1cm3 s GLU 32 CO 0.51 -0.63 -0.15 0.42 -0.54 0.00 0.00 175.26 174.87 1cm3 s ILE 33 N 3.19 2.89 -0.01 -3.70 1.01 -1.26 -1.11 121.20 122.20 1cm3 s ILE 33 Ca 0.46 -0.74 0.07 0.00 0.00 0.00 0.00 60.65 60.44 1cm3 s ILE 33 Cb -0.16 -2.18 -0.02 0.00 0.01 0.00 0.00 42.46 40.11 1cm3 s ILE 33 CO 0.08 0.54 -0.24 -0.89 0.00 0.00 0.00 174.94 174.44 1cm3 s THR 34 N 0.09 1.86 -0.12 2.92 2.01 1.00 -1.04 115.64 122.36 1cm3 s THR 34 Ca -0.07 -1.04 0.00 0.00 0.31 0.00 0.00 61.69 60.90 1cm3 s THR 34 Cb -0.15 -1.55 -0.02 0.00 0.01 0.00 0.00 72.50 70.79 1cm3 s THR 34 CO 0.05 0.49 -0.13 -0.69 -0.69 0.00 0.00 174.62 173.66 1cm3 s VAL 35 N -0.58 3.10 -0.06 3.82 1.01 0.30 -0.82 120.40 127.17 1cm3 s VAL 35 Ca 0.09 -0.66 0.03 0.00 0.00 0.00 0.00 61.98 61.45 1cm3 s VAL 35 Cb -0.09 -2.29 0.00 0.00 0.00 0.00 0.00 36.38 34.01 1cm3 s VAL 35 CO -0.01 0.54 -0.16 -0.89 0.00 0.00 0.00 175.10 174.58 1cm3 s THR 36 N 0.14 1.40 -0.06 3.92 2.01 0.27 -1.06 115.64 122.27 1cm3 s THR 36 Ca -0.06 -0.66 -0.01 0.00 0.31 0.00 0.00 61.69 61.27 1cm3 s THR 36 Cb -0.15 -1.24 0.03 0.00 0.01 0.00 0.00 72.50 71.15 1cm3 s THR 36 CO 0.05 0.41 0.01 -0.55 -0.69 0.00 0.00 174.62 173.85 1cm3 s SER 37 N 0.38 1.24 -1.51 3.53 0.15 -0.07 -0.84 113.70 116.57 1cm3 s SER 37 Ca -0.11 -0.04 -0.10 0.00 0.70 0.00 0.00 55.95 56.39 1cm3 s SER 37 Cb -0.15 -0.34 0.07 0.00 -1.71 0.00 0.00 66.02 63.90 1cm3 s SER 37 CO 0.04 -0.18 0.82 -3.20 1.20 0.00 0.00 173.24 171.92 1cm3 n ASN 38 N 4.92 -3.27 0.00 5.45 4.05 -1.26 -0.65 115.26 124.51 1cm3 n ASN 38 Ca -0.11 -0.86 0.00 0.00 0.45 0.00 0.00 54.58 54.06 1cm3 n ASN 38 Cb 0.50 -3.60 0.00 0.00 1.23 0.00 0.00 39.78 37.91 1cm3 n ASN 38 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 1cm3 n GLY 39 N -1.66 2.78 3.68 8.20 0.00 -1.26 -4.98 105.19 111.95 1cm3 n GLY 39 Ca -0.06 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.56 1cm3 n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1cm3 s LYS 40 N 0.00 4.29 0.12 1.61 3.01 0.18 -5.06 119.74 123.88 1cm3 s LYS 40 Ca 0.00 0.77 0.06 0.00 -1.01 0.00 0.00 55.97 55.79 1cm3 s LYS 40 Cb 0.00 -3.54 -0.04 0.00 -1.01 0.00 0.00 37.83 33.24 1cm3 s LYS 40 CO 0.00 -0.18 -0.02 -1.12 0.51 0.00 0.00 175.35 174.54 1cm3 s SER 41 N 1.08 4.83 -0.04 2.83 0.01 -1.26 -0.89 113.70 120.25 1cm3 s SER 41 Ca 0.33 -0.28 -0.18 0.00 1.31 0.00 0.00 55.95 57.13 1cm3 s SER 41 Cb -0.16 -1.07 0.03 0.00 0.21 0.00 0.00 66.02 65.03 1cm3 s SER 41 CO 0.12 0.15 0.40 0.00 0.41 0.00 0.00 173.24 174.32 1cm3 s ALA 42 N -1.40 -1.01 0.27 1.44 0.00 -0.23 -4.98 121.76 115.86 1cm3 s ALA 42 Ca 0.25 0.64 -0.30 0.00 0.00 0.00 0.00 51.96 52.56 1cm3 s ALA 42 Cb -0.11 -0.05 -0.10 0.00 0.00 0.00 0.00 23.12 22.86 1cm3 s ALA 42 CO 0.17 -0.27 1.36 0.45 0.00 0.00 0.00 175.76 177.47 1cm3 s SER 43 N -1.07 6.76 0.12 0.00 0.15 -1.26 -0.53 113.70 117.87 1cm3 s SER 43 Ca -0.11 2.61 0.22 0.00 0.70 0.00 0.00 55.95 59.37 1cm3 s SER 43 Cb -0.04 -2.63 0.87 0.00 -1.71 0.00 0.00 66.02 62.51 1cm3 s SER 43 CO 0.05 -0.59 1.67 0.00 1.20 0.00 0.00 173.24 175.57 1cm3 n ALA 44 N 1.82 1.87 0.64 5.45 0.00 -0.20 -2.71 120.51 127.38 1cm3 n ALA 44 Ca 0.04 -0.01 0.10 0.00 0.00 0.00 0.00 53.44 53.57 1cm3 n ALA 44 Cb 0.41 -1.36 0.27 0.00 0.00 0.00 0.00 19.45 18.78 1cm3 n ALA 44 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1cm3 n LYS 45 N -1.87 2.14 -3.91 0.00 5.02 -1.26 -4.36 118.16 113.91 1cm3 n LYS 45 Ca 0.04 -1.74 -0.30 0.00 -2.02 0.00 0.00 58.31 54.29 1cm3 n LYS 45 Cb 0.26 -1.44 -0.15 0.00 -0.02 0.00 0.00 35.03 33.68 1cm3 n LYS 45 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1cm3 s SER 46 N -1.36 3.98 0.27 4.39 0.15 -1.10 -4.95 113.70 115.08 1cm3 s SER 46 Ca 0.35 -1.38 -0.03 0.00 0.70 0.00 0.00 55.95 55.58 1cm3 s SER 46 Cb 0.19 -1.17 0.37 0.00 -1.71 0.00 0.00 66.02 63.70 1cm3 s SER 46 CO 0.27 -0.29 1.92 0.25 1.20 0.00 0.00 173.24 176.59 1cm3 h LEU 47 N 7.93 1.06 0.04 3.45 5.85 -1.86 -1.40 115.31 130.39 1cm3 h LEU 47 Ca -0.15 -0.01 0.02 0.00 0.84 0.00 0.00 57.88 58.58 1cm3 h LEU 47 Cb 1.06 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 41.81 1cm3 h LEU 47 CO 0.43 0.73 -0.16 -0.26 -0.34 0.00 0.00 178.44 178.85 1cm3 h PHE 48 N 1.23 -0.40 -0.10 1.25 0.04 -1.95 -0.94 116.94 116.07 1cm3 h PHE 48 Ca 0.38 0.01 -0.11 0.00 2.80 0.00 0.00 57.97 61.05 1cm3 h PHE 48 Cb -0.01 0.17 -0.01 0.00 2.20 0.00 0.00 35.95 38.30 1cm3 h PHE 48 CO -0.00 -0.23 -0.43 0.87 -0.60 0.00 0.00 178.31 177.92 1cm3 h LYS 49 N -0.28 0.22 -0.42 1.51 1.57 -1.85 -2.88 116.57 114.44 1cm3 h LYS 49 Ca 0.04 -0.10 -0.06 0.00 -1.87 0.00 0.00 60.65 58.66 1cm3 h LYS 49 Cb 0.32 -0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.61 1cm3 h LYS 49 CO -0.12 0.61 0.02 1.25 -0.57 0.00 0.00 179.45 180.63 1cm3 h LEU 50 N 0.18 0.62 -0.70 2.94 5.85 -0.73 -2.06 115.31 121.42 1cm3 h LEU 50 Ca 0.01 -0.13 0.00 0.00 0.84 0.00 0.00 57.88 58.61 1cm3 h LEU 50 Cb 0.83 -0.16 0.00 0.00 0.37 0.00 0.00 40.66 41.70 1cm3 h LEU 50 CO 0.06 0.68 0.00 0.00 -0.34 0.00 0.00 178.44 178.85 1cm3 n GLN 51 N -4.26 0.13 0.03 1.25 6.02 -0.41 -1.52 117.38 118.63 1cm3 n GLN 51 Ca 0.02 0.46 0.13 0.00 -0.01 0.00 0.00 57.00 57.59 1cm3 n GLN 51 Cb 0.26 -1.80 0.37 0.00 1.02 0.00 0.00 30.24 30.09 1cm3 n GLN 51 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 177.06 176.30 1cm3 n THR 52 N -2.05 0.18 -3.05 5.09 -2.24 -0.77 -4.87 114.28 106.57 1cm3 n THR 52 Ca 0.01 -0.11 -0.30 0.00 -2.27 0.00 0.00 64.05 61.38 1cm3 n THR 52 Cb 0.15 -0.20 -0.04 0.00 -2.10 0.00 0.00 70.33 68.14 1cm3 n THR 52 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1cm3 s LEU 53 N -3.53 3.94 -0.94 3.22 1.43 -0.58 -5.00 118.68 117.22 1cm3 s LEU 53 Ca 0.11 1.03 -0.21 0.00 -1.03 0.00 0.00 54.13 54.02 1cm3 s LEU 53 Cb 0.16 -3.87 0.09 0.00 0.03 0.00 0.00 46.19 42.60 1cm3 s LEU 53 CO 0.64 -0.30 1.25 -0.83 0.23 0.00 0.00 176.35 177.33 1cm3 s GLY 54 N -3.01 1.59 -0.68 -3.19 0.00 -1.26 -4.85 107.32 95.92 1cm3 s GLY 54 Ca 0.49 -2.45 0.01 0.00 0.00 0.00 0.00 44.72 42.77 1cm3 s GLY 54 CO 0.29 2.30 1.71 1.04 0.00 0.00 0.00 173.10 178.44 1cm3 n LEU 55 N 7.66 6.56 -4.97 0.66 4.77 -1.26 -4.88 117.00 125.53 1cm3 n LEU 55 Ca 0.25 -4.90 -0.22 0.00 -0.03 0.00 0.00 56.01 51.11 1cm3 n LEU 55 Cb 0.50 -0.84 0.05 0.00 -2.33 0.00 0.00 43.42 40.80 1cm3 n LEU 55 CO 0.58 1.90 0.42 0.42 -1.33 0.00 0.00 177.39 179.38 1cm3 s THR 56 N -5.17 2.56 0.29 -5.08 -4.23 -1.26 -0.59 115.64 102.16 1cm3 s THR 56 Ca 0.52 -0.59 -0.30 0.00 -1.18 0.00 0.00 61.69 60.15 1cm3 s THR 56 Cb 0.43 -2.97 -0.13 0.00 1.34 0.00 0.00 72.50 71.18 1cm3 s THR 56 CO -0.28 0.00 1.32 1.67 -0.54 0.00 0.00 174.62 176.78 1cm3 n GLN 57 N -2.48 2.00 -0.25 3.99 7.27 -1.25 -1.75 117.38 124.90 1cm3 n GLN 57 Ca 0.09 0.71 0.00 0.00 0.07 0.00 0.00 57.00 57.86 1cm3 n GLN 57 Cb 0.60 -2.30 0.00 0.00 2.41 0.00 0.00 30.24 30.94 1cm3 n GLN 57 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1cm3 n GLY 58 N 1.47 1.08 3.72 1.69 0.00 0.99 -5.00 105.19 109.14 1cm3 n GLY 58 Ca 0.08 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.69 1cm3 n GLY 58 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1cm3 s THR 59 N -2.74 4.63 -0.26 2.61 2.01 -0.72 -4.81 115.64 116.37 1cm3 s THR 59 Ca 0.00 1.96 -0.14 0.00 0.31 0.00 0.00 61.69 63.81 1cm3 s THR 59 Cb 0.00 -4.25 -0.04 0.00 0.01 0.00 0.00 72.50 68.22 1cm3 s THR 59 CO 0.00 0.19 0.35 -0.69 -0.69 0.00 0.00 174.62 173.78 1cm3 s VAL 60 N 0.75 5.20 0.06 3.82 1.01 -1.26 -0.66 120.40 129.31 1cm3 s VAL 60 Ca 0.52 0.53 0.08 0.00 0.00 0.00 0.00 61.98 63.11 1cm3 s VAL 60 Cb -0.23 -3.68 -0.03 0.00 0.00 0.00 0.00 36.38 32.44 1cm3 s VAL 60 CO 0.29 0.19 -0.22 0.68 0.00 0.00 0.00 175.10 176.04 1cm3 s VAL 61 N 1.89 2.53 -0.18 2.92 -7.23 0.05 -4.50 120.40 115.88 1cm3 s VAL 61 Ca 0.14 -1.34 -0.06 0.00 -1.81 0.00 0.00 61.98 58.91 1cm3 s VAL 61 Cb -0.16 -2.06 -0.03 0.00 0.56 0.00 0.00 36.38 34.69 1cm3 s VAL 61 CO 0.09 0.30 0.02 -0.89 -0.31 0.00 0.00 175.10 174.32 1cm3 s THR 62 N -0.92 4.39 -0.23 5.32 2.01 -0.02 -1.17 115.64 125.02 1cm3 s THR 62 Ca 0.14 -0.17 -0.06 0.00 0.31 0.00 0.00 61.69 61.91 1cm3 s THR 62 Cb -0.10 -2.97 -0.02 0.00 0.01 0.00 0.00 72.50 69.42 1cm3 s THR 62 CO 0.05 0.46 0.03 -0.63 -0.69 0.00 0.00 174.62 173.84 1cm3 s ILE 63 N 0.47 4.01 0.02 1.82 1.01 -0.02 -0.56 121.20 127.95 1cm3 s ILE 63 Ca 0.00 -0.28 0.09 0.00 0.00 0.00 0.00 60.65 60.46 1cm3 s ILE 63 Cb -0.13 -2.85 -0.03 0.00 0.01 0.00 0.00 42.46 39.46 1cm3 s ILE 63 CO 0.02 0.38 -0.25 -0.44 0.00 0.00 0.00 174.94 174.65 1cm3 s SER 64 N 1.42 2.99 0.01 3.58 0.01 0.00 -1.39 113.70 120.33 1cm3 s SER 64 Ca 0.05 -0.54 -0.01 0.00 1.31 0.00 0.00 55.95 56.76 1cm3 s SER 64 Cb -0.15 -0.29 -0.01 0.00 0.21 0.00 0.00 66.02 65.78 1cm3 s SER 64 CO 0.01 0.26 0.01 0.00 0.41 0.00 0.00 173.24 173.94 1cm3 s ALA 65 N -0.73 0.00 -0.12 1.44 0.00 0.33 -0.00 121.76 122.68 1cm3 s ALA 65 Ca 0.10 -0.37 -0.03 0.00 0.00 0.00 0.00 51.96 51.67 1cm3 s ALA 65 Cb -0.10 0.10 0.04 0.00 0.00 0.00 0.00 23.12 23.17 1cm3 s ALA 65 CO 0.01 -0.14 0.05 -2.00 0.00 0.00 0.00 175.76 173.69 1cm3 s GLU 66 N -1.13 0.26 0.00 0.00 2.56 -0.27 -1.13 118.70 119.00 1cm3 s GLU 66 Ca -0.12 0.02 0.00 0.00 0.00 0.00 0.00 54.97 54.87 1cm3 s GLU 66 Cb -0.07 -1.33 0.00 0.00 2.00 0.00 0.00 34.13 34.73 1cm3 s GLU 66 CO -0.00 -0.49 0.00 0.41 -0.56 0.00 0.00 175.26 174.62 1cm3 n GLY 67 N 5.21 -1.99 0.24 -1.50 0.00 -1.26 -0.91 105.19 104.98 1cm3 n GLY 67 Ca -0.06 -1.25 0.08 0.00 0.00 0.00 0.00 46.02 44.79 1cm3 n GLY 67 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1cm3 h GLU 68 N 0.00 0.00 -0.04 1.61 4.11 -1.98 -2.92 114.58 115.37 1cm3 h GLU 68 Ca 0.00 0.00 -0.04 0.00 0.07 0.00 0.00 59.36 59.39 1cm3 h GLU 68 Cb 0.00 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.20 1cm3 h GLU 68 CO 0.00 0.14 -0.56 -0.40 0.07 0.00 0.00 179.01 178.26 1cm3 n ASP 69 N -4.14 1.84 -0.25 3.06 5.68 -1.26 -4.87 116.55 116.61 1cm3 n ASP 69 Ca -0.02 -3.76 0.03 0.00 -0.50 0.00 0.00 54.79 50.54 1cm3 n ASP 69 Cb 0.21 -0.50 0.16 0.00 -1.14 0.00 0.00 41.12 39.85 1cm3 n ASP 69 CO 0.00 0.00 0.00 1.05 -1.33 0.00 0.00 177.20 176.92 1cm3 h GLU 70 N 1.07 0.48 -0.01 0.11 4.11 -1.85 0.20 114.58 118.71 1cm3 h GLU 70 Ca 0.00 -0.03 -0.00 0.00 0.07 0.00 0.00 59.36 59.40 1cm3 h GLU 70 Cb 1.09 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 30.23 1cm3 h GLU 70 CO 0.05 0.32 0.00 0.37 0.07 0.00 0.00 179.01 179.82 1cm3 h GLN 71 N 0.50 0.01 -0.40 1.06 4.15 -1.89 -1.91 115.11 116.64 1cm3 h GLN 71 Ca 0.38 -0.00 -0.06 0.00 0.77 0.00 0.00 58.65 59.74 1cm3 h GLN 71 Cb 0.51 -0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.18 1cm3 h GLN 71 CO -0.35 0.25 -0.01 1.57 -1.93 0.00 0.00 178.83 178.37 1cm3 h LYS 72 N -0.23 0.64 0.20 1.69 -0.00 -1.88 -0.58 116.57 116.41 1cm3 h LYS 72 Ca 0.00 -0.15 -0.01 0.00 -0.00 0.00 0.00 60.65 60.49 1cm3 h LYS 72 Cb 0.24 -0.08 0.00 0.00 -0.00 0.00 0.00 32.23 32.39 1cm3 h LYS 72 CO 0.00 0.66 -0.10 0.00 -0.00 0.00 0.00 179.45 180.02 1cm3 h ALA 73 N 1.39 -0.27 -0.48 0.07 0.00 -0.85 -1.34 119.26 117.79 1cm3 h ALA 73 Ca 0.12 -0.08 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 1cm3 h ALA 73 Cb 0.39 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1cm3 h ALA 73 CO 0.02 -0.62 0.13 0.28 0.00 0.00 0.00 179.25 179.05 1cm3 h VAL 74 N -0.33 1.23 -0.46 0.00 2.07 -1.08 -1.39 116.25 116.29 1cm3 h VAL 74 Ca -0.03 -0.81 0.02 0.00 0.82 0.00 0.00 66.70 66.70 1cm3 h VAL 74 Cb 0.26 0.85 -0.03 0.00 -1.52 0.00 0.00 31.29 30.85 1cm3 h VAL 74 CO 0.05 0.29 0.28 -0.33 0.02 0.00 0.00 177.57 177.88 1cm3 h GLU 75 N 0.64 0.55 -0.31 1.57 5.08 -1.00 0.03 114.58 121.14 1cm3 h GLU 75 Ca 0.15 -0.03 -0.14 0.00 -1.00 0.00 0.00 59.36 58.34 1cm3 h GLU 75 Cb 0.31 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.43 1cm3 h GLU 75 CO -0.00 0.36 -0.36 0.45 -1.00 0.00 0.00 179.01 178.46 1cm3 h HIS 76 N 0.56 0.84 -0.09 4.33 3.86 -1.13 -2.66 115.15 120.86 1cm3 h HIS 76 Ca 0.18 -0.24 -0.18 0.00 -1.16 0.00 0.00 60.37 58.98 1cm3 h HIS 76 Cb -0.00 -0.18 -0.01 0.00 1.06 0.00 0.00 27.41 28.28 1cm3 h HIS 76 CO -0.06 0.97 -0.70 -0.07 0.86 0.00 0.00 177.93 178.93 1cm3 h LEU 77 N 0.59 0.49 -0.41 2.43 3.38 -0.97 -0.46 115.31 120.36 1cm3 h LEU 77 Ca 0.06 -0.31 -0.06 0.00 0.09 0.00 0.00 57.88 57.66 1cm3 h LEU 77 Cb 0.89 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.48 1cm3 h LEU 77 CO 0.08 1.04 0.04 0.58 0.09 0.00 0.00 178.44 180.27 1cm3 h VAL 78 N 0.29 1.25 -0.35 1.22 2.07 -0.99 0.44 116.25 120.18 1cm3 h VAL 78 Ca -0.02 -0.94 -0.03 0.00 0.82 0.00 0.00 66.70 66.53 1cm3 h VAL 78 Cb 1.27 1.06 -0.01 0.00 -1.52 0.00 0.00 31.29 32.08 1cm3 h VAL 78 CO 0.12 0.32 0.10 0.50 0.02 0.00 0.00 177.57 178.64 1cm3 h LYS 79 N 0.54 0.55 -0.52 1.57 3.64 -1.39 -0.76 116.57 120.20 1cm3 h LYS 79 Ca 0.12 -0.12 -0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1cm3 h LYS 79 Cb 0.42 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 32.14 1cm3 h LYS 79 CO 0.01 0.58 0.32 1.25 -2.27 0.00 0.00 179.45 179.34 1cm3 h LEU 80 N 0.42 0.63 -0.50 5.20 5.85 -0.92 -0.43 115.31 125.56 1cm3 h LEU 80 Ca 0.11 -0.05 0.01 0.00 0.84 0.00 0.00 57.88 58.79 1cm3 h LEU 80 Cb 0.26 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.11 1cm3 h LEU 80 CO -0.00 0.50 0.32 -0.03 -0.34 0.00 0.00 178.44 178.88 1cm3 h MET 81 N 0.70 0.62 0.00 1.25 4.05 -0.62 0.30 114.93 121.24 1cm3 h MET 81 Ca 0.19 -0.04 -0.07 0.00 -0.28 0.00 0.00 59.70 59.50 1cm3 h MET 81 Cb -0.02 -0.14 -0.01 0.00 -0.80 0.00 0.00 31.60 30.63 1cm3 h MET 81 CO -0.04 0.41 -0.33 0.00 0.23 0.00 0.00 176.91 177.19 1cm3 h ALA 82 N 1.20 1.43 0.19 0.39 0.00 -0.73 -3.18 119.26 118.56 1cm3 h ALA 82 Ca 0.19 -0.30 -0.29 0.00 0.00 0.00 0.00 54.91 54.51 1cm3 h ALA 82 Cb -0.04 -0.05 0.02 0.00 0.00 0.00 0.00 17.79 17.72 1cm3 h ALA 82 CO -0.06 0.41 -1.35 0.93 0.00 0.00 0.00 179.25 179.18 1cm3 h GLU 83 N 0.00 0.41 -6.02 0.00 5.08 -0.23 -3.46 114.58 110.36 1cm3 h GLU 83 Ca -0.00 -0.70 -0.79 0.00 -1.00 0.00 0.00 59.36 56.87 1cm3 h GLU 83 Cb 0.60 0.26 0.05 0.00 0.50 0.00 0.00 28.75 30.15 1cm3 h GLU 83 CO 0.04 1.33 0.15 1.28 -1.00 0.00 0.00 179.01 180.82 1cm3 n LEU 84 N -3.83 0.26 -0.57 1.33 4.32 0.99 -5.05 117.00 114.44 1cm3 n LEU 84 Ca -0.19 1.16 0.14 0.00 -0.02 0.00 0.00 56.01 57.09 1cm3 n LEU 84 Cb 1.00 -0.94 0.45 0.00 -1.62 0.00 0.00 43.42 42.30 1cm3 n LEU 84 CO 0.53 -1.73 0.83 -1.84 -1.22 0.00 0.00 177.39 173.95