#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xke h SER 2 N 0.00 -0.06 0.00 1.61 0.02 -1.96 -3.45 113.55 109.71 1xke h SER 2 Ca 0.00 -0.29 0.00 0.00 -0.84 0.00 0.00 61.79 60.66 1xke h SER 2 Cb 0.00 0.01 0.00 0.00 0.14 0.00 0.00 62.40 62.55 1xke h SER 2 CO 0.00 0.26 0.00 0.61 -1.14 0.00 0.00 176.83 176.56 1xke n GLY 3 N -0.26 2.51 0.13 -3.77 0.00 -1.26 -4.97 105.19 97.56 1xke n GLY 3 Ca -0.08 -0.50 -0.21 0.00 0.00 0.00 0.00 46.02 45.23 1xke n GLY 3 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1xke h GLU 4 N 0.00 0.43 0.00 1.61 4.39 -2.02 -3.47 114.58 115.52 1xke h GLU 4 Ca 0.00 -0.71 0.00 0.00 0.34 0.00 0.00 59.36 58.99 1xke h GLU 4 Cb 0.00 0.26 0.00 0.00 -0.10 0.00 0.00 28.75 28.91 1xke h GLU 4 CO 0.00 1.34 0.00 -0.85 -1.16 0.00 0.00 179.01 178.34 1xke n GLU 5 N -3.65 1.79 0.00 2.33 0.00 -1.26 -3.87 120.64 115.99 1xke n GLU 5 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.03 1xke n GLU 5 Cb 1.06 0.00 0.00 0.00 0.00 0.00 0.00 31.44 32.50 1xke n GLU 5 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.13 173.66 1xke n ASP 6 N 0.00 0.00 -3.94 -1.84 2.03 -1.26 -3.83 116.55 107.71 1xke n ASP 6 Ca 0.00 0.00 -0.15 0.00 0.52 0.00 0.00 54.79 55.16 1xke n ASP 6 Cb 0.00 0.00 -0.14 0.00 -0.72 0.00 0.00 41.12 40.26 1xke n ASP 6 CO 0.00 0.00 0.00 -1.83 -1.92 0.00 0.00 177.20 173.45 1xke s GLU 7 N -0.79 0.34 0.26 -0.67 1.03 -1.26 -0.32 118.70 117.29 1xke s GLU 7 Ca 0.00 -0.17 0.11 0.00 0.03 0.00 0.00 54.97 54.95 1xke s GLU 7 Cb 0.00 -0.32 -0.05 0.00 -0.80 0.00 0.00 34.13 32.97 1xke s GLU 7 CO 0.00 0.09 -0.17 -1.59 -1.33 0.00 0.00 175.26 172.25 1xke s LYS 8 N -0.15 1.76 -0.07 -4.83 0.00 0.43 -4.66 119.74 112.23 1xke s LYS 8 Ca 0.01 -1.67 -0.30 0.00 0.00 0.00 0.00 55.97 54.01 1xke s LYS 8 Cb -0.02 -1.85 -0.05 0.00 0.00 0.00 0.00 37.83 35.91 1xke s LYS 8 CO -0.00 0.35 1.63 0.08 0.00 0.00 0.00 175.35 177.40 1xke s VAL 9 N -2.35 3.63 -0.03 1.79 1.01 -1.26 -0.25 120.40 122.94 1xke s VAL 9 Ca 0.29 0.76 -0.02 0.00 0.00 0.00 0.00 61.98 63.01 1xke s VAL 9 Cb -0.06 -3.50 -0.01 0.00 0.00 0.00 0.00 36.38 32.82 1xke s VAL 9 CO 0.15 -0.07 -0.04 -0.11 0.00 0.00 0.00 175.10 175.03 1xke n LEU 10 N 7.14 0.30 -3.93 3.92 -0.00 0.31 -4.93 117.00 119.80 1xke n LEU 10 Ca 0.17 0.19 -0.10 0.00 -0.00 0.00 0.00 56.01 56.27 1xke n LEU 10 Cb 0.43 -0.55 -0.10 0.00 -0.00 0.00 0.00 43.42 43.20 1xke n LEU 10 CO 0.62 -0.48 -0.27 -0.72 -0.00 0.00 0.00 177.39 176.54 1xke s TYR 11 N -1.25 0.17 -0.08 1.96 1.13 -1.26 -4.81 117.35 113.21 1xke s TYR 11 Ca -0.03 -0.38 0.02 0.00 -1.41 0.00 0.00 57.07 55.26 1xke s TYR 11 Cb 0.00 -0.13 0.01 0.00 -1.10 0.00 0.00 41.96 40.74 1xke s TYR 11 CO 0.05 -0.25 -0.14 -1.54 -2.51 0.00 0.00 175.55 171.15 1xke s SER 12 N -1.55 2.13 0.08 -0.18 1.04 -1.25 -1.29 113.70 112.68 1xke s SER 12 Ca -0.14 -0.36 -0.11 0.00 0.48 0.00 0.00 55.95 55.82 1xke s SER 12 Cb -0.08 -0.97 0.01 0.00 0.10 0.00 0.00 66.02 65.08 1xke s SER 12 CO -0.01 0.04 0.25 0.00 0.98 0.00 0.00 173.24 174.50 1xke s GLN 13 N 0.74 0.85 -0.18 4.02 -2.07 0.15 -4.90 119.66 118.27 1xke s GLN 13 Ca -0.12 -0.77 -0.29 0.00 -1.82 0.00 0.00 55.36 52.35 1xke s GLN 13 Cb -0.16 0.35 -0.01 0.00 -1.09 0.00 0.00 33.01 32.11 1xke s GLN 13 CO 0.03 -0.28 1.16 0.50 -1.32 0.00 0.00 175.29 175.38 1xke s ARG 14 N -3.36 4.26 0.26 9.60 6.06 -1.26 0.81 118.95 135.33 1xke s ARG 14 Ca 0.01 1.54 0.01 0.00 -2.50 0.00 0.00 55.73 54.79 1xke s ARG 14 Cb 0.02 -3.69 -0.03 0.00 0.06 0.00 0.00 34.95 31.31 1xke s ARG 14 CO -0.08 -0.63 0.23 0.54 -2.50 0.00 0.00 175.30 172.86 1xke s VAL 15 N 3.18 0.00 -0.07 7.11 0.11 0.75 -4.78 120.40 126.70 1xke s VAL 15 Ca 0.51 -1.94 0.05 0.00 -2.93 0.00 0.00 61.98 57.67 1xke s VAL 15 Cb -0.19 -2.49 -0.00 0.00 -1.53 0.00 0.00 36.38 32.16 1xke s VAL 15 CO 0.12 0.00 -0.23 -0.54 -3.33 0.00 0.00 175.10 171.12 1xke s LYS 16 N -3.80 2.59 0.01 1.54 1.02 -0.94 -0.79 119.74 119.35 1xke s LYS 16 Ca 0.38 -0.83 0.01 0.00 0.02 0.00 0.00 55.97 55.54 1xke s LYS 16 Cb 0.04 -2.09 -0.04 0.00 -0.52 0.00 0.00 37.83 35.22 1xke s LYS 16 CO 0.18 0.27 0.06 -1.17 -0.92 0.00 0.00 175.35 173.78 1xke s LEU 17 N 0.09 3.79 0.04 3.17 2.96 0.26 -2.35 118.68 126.63 1xke s LEU 17 Ca -0.10 0.09 0.02 0.00 -0.22 0.00 0.00 54.13 53.92 1xke s LEU 17 Cb -0.15 -2.23 -0.02 0.00 0.50 0.00 0.00 46.19 44.28 1xke s LEU 17 CO 0.05 0.26 -0.07 -0.36 -1.32 0.00 0.00 176.35 174.92 1xke s PHE 18 N -1.19 0.60 0.10 5.38 0.40 0.34 0.78 117.98 124.38 1xke s PHE 18 Ca 0.23 -0.52 0.08 0.00 -0.60 0.00 0.00 56.93 56.12 1xke s PHE 18 Cb -0.12 -0.36 -0.04 0.00 0.51 0.00 0.00 43.02 43.01 1xke s PHE 18 CO 0.14 -0.11 -0.17 -0.98 0.70 0.00 0.00 175.22 174.80 1xke s ARG 19 N -1.61 1.90 -0.10 0.44 1.70 0.21 -2.03 118.95 119.45 1xke s ARG 19 Ca -0.11 -1.11 -0.19 0.00 -0.47 0.00 0.00 55.73 53.85 1xke s ARG 19 Cb -0.10 -2.16 -0.04 0.00 -0.57 0.00 0.00 34.95 32.08 1xke s ARG 19 CO -0.00 0.50 0.51 0.12 -1.08 0.00 0.00 175.30 175.35 1xke s PHE 20 N -1.11 3.54 -0.22 5.89 5.36 -1.10 0.01 117.98 130.35 1xke s PHE 20 Ca 0.18 0.96 -0.22 0.00 -0.96 0.00 0.00 56.93 56.89 1xke s PHE 20 Cb -0.11 -2.58 -0.02 0.00 -0.34 0.00 0.00 43.02 39.98 1xke s PHE 20 CO 0.10 0.18 0.70 0.34 -1.46 0.00 0.00 175.22 175.08 1xke s ASP 21 N 0.54 6.72 0.17 6.13 -1.08 0.18 -4.81 116.67 124.52 1xke s ASP 21 Ca 0.28 0.89 -0.09 0.00 -0.52 0.00 0.00 52.55 53.10 1xke s ASP 21 Cb -0.16 -2.38 0.03 0.00 -1.46 0.00 0.00 42.92 38.95 1xke s ASP 21 CO 0.12 -0.36 1.53 0.00 0.52 0.00 0.00 175.17 176.98 1xke h ALA 22 N 7.61 0.68 0.00 3.66 0.00 -1.93 0.53 119.26 129.80 1xke h ALA 22 Ca -0.28 -0.42 -0.10 0.00 0.00 0.00 0.00 54.91 54.11 1xke h ALA 22 Cb 1.13 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.76 1xke h ALA 22 CO 0.80 0.67 -0.83 0.93 0.00 0.00 0.00 179.25 180.82 1xke h GLU 23 N 0.77 0.00 -0.00 0.00 4.39 -1.97 -3.30 114.58 114.47 1xke h GLU 23 Ca 0.08 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.78 1xke h GLU 23 Cb 0.87 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.52 1xke h GLU 23 CO 0.08 0.30 -0.85 0.28 -1.16 0.00 0.00 179.01 177.65 1xke n VAL 24 N -3.02 0.00 -2.80 3.13 0.31 -1.20 -4.92 118.33 109.83 1xke n VAL 24 Ca -0.02 -0.07 -0.18 0.00 -0.01 0.00 0.00 64.34 64.05 1xke n VAL 24 Cb 0.72 1.01 0.00 0.00 -0.91 0.00 0.00 33.84 34.67 1xke n VAL 24 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 1xke n SER 25 N -1.36 -4.58 -4.15 4.52 7.64 0.18 -4.92 113.62 110.95 1xke n SER 25 Ca 0.04 -0.09 -0.20 0.00 1.01 0.00 0.00 58.87 59.63 1xke n SER 25 Cb 0.30 -3.81 -0.13 0.00 -1.01 0.00 0.00 64.21 59.56 1xke n SER 25 CO 0.00 0.00 0.00 -1.58 -3.01 0.00 0.00 175.04 170.45 1xke s GLN 26 N -5.43 0.90 -0.50 1.43 2.00 -0.73 -4.69 119.66 112.64 1xke s GLN 26 Ca 0.17 -0.79 -0.26 0.00 -2.00 0.00 0.00 55.36 52.47 1xke s GLN 26 Cb -0.08 -0.91 -0.05 0.00 0.80 0.00 0.00 33.01 32.76 1xke s GLN 26 CO 0.21 0.22 2.25 -0.46 -0.50 0.00 0.00 175.29 177.01 1xke s TRP 27 N -0.94 1.24 0.31 1.67 -0.00 -1.26 0.51 118.94 120.47 1xke s TRP 27 Ca 0.01 1.29 0.11 0.00 -0.00 0.00 0.00 56.10 57.51 1xke s TRP 27 Cb -0.08 -3.74 -0.06 0.00 -0.00 0.00 0.00 33.47 29.59 1xke s TRP 27 CO 0.01 -2.59 -0.15 0.15 -0.00 0.00 0.00 176.95 174.37 1xke s LYS 28 N 7.78 1.73 0.50 5.86 -0.14 0.10 -4.97 119.74 130.60 1xke s LYS 28 Ca 0.90 -1.84 -0.05 0.00 -1.36 0.00 0.00 55.97 53.62 1xke s LYS 28 Cb -0.17 -1.73 -0.03 0.00 -1.68 0.00 0.00 37.83 34.22 1xke s LYS 28 CO 0.26 0.25 0.80 -1.83 -0.76 0.00 0.00 175.35 174.06 1xke s GLU 29 N -3.56 3.40 -0.07 1.68 -1.05 -1.26 0.66 118.70 118.50 1xke s GLU 29 Ca 0.31 0.12 0.05 0.00 -0.15 0.00 0.00 54.97 55.29 1xke s GLU 29 Cb -0.02 -2.37 -0.07 0.00 -0.44 0.00 0.00 34.13 31.23 1xke s GLU 29 CO 0.15 -0.30 0.00 0.54 0.95 0.00 0.00 175.26 176.61 1xke n ARG 30 N -2.30 2.41 -3.61 -4.83 1.74 0.23 -4.35 116.66 105.95 1xke n ARG 30 Ca 0.01 0.01 0.00 0.00 -0.77 0.00 0.00 57.85 57.10 1xke n ARG 30 Cb 0.56 -1.17 0.00 0.00 -1.02 0.00 0.00 32.46 30.83 1xke n ARG 30 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1xke n GLY 31 N 2.70 -0.58 2.98 -0.13 0.00 -0.94 -4.97 105.19 104.25 1xke n GLY 31 Ca -0.11 -0.93 -0.10 0.00 0.00 0.00 0.00 46.02 44.88 1xke n GLY 31 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1xke s LEU 32 N 0.00 2.20 0.00 0.99 2.01 -1.26 -0.57 118.68 122.05 1xke s LEU 32 Ca 0.00 -0.42 0.00 0.00 0.01 0.00 0.00 54.13 53.72 1xke s LEU 32 Cb 0.00 0.03 0.00 0.00 0.01 0.00 0.00 46.19 46.23 1xke s LEU 32 CO 0.00 -0.22 0.00 0.61 1.01 0.00 0.00 176.35 177.75 1xke n GLY 33 N 1.85 -0.62 3.14 -3.19 0.00 0.03 -3.33 105.19 103.07 1xke n GLY 33 Ca -0.22 -0.37 -0.32 0.00 0.00 0.00 0.00 46.02 45.12 1xke n GLY 33 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1xke s ASN 34 N -4.00 2.95 -0.26 1.61 2.47 -0.76 -0.18 114.94 116.78 1xke s ASN 34 Ca 0.00 -0.56 -0.17 0.00 0.42 0.00 0.00 52.86 52.55 1xke s ASN 34 Cb 0.00 -1.36 -0.03 0.00 -1.45 0.00 0.00 41.25 38.41 1xke s ASN 34 CO 0.00 0.07 0.46 -0.22 -3.72 0.00 0.00 177.10 173.69 1xke s LEU 35 N 0.84 4.06 0.08 3.21 1.98 0.24 -2.60 118.68 126.49 1xke s LEU 35 Ca -0.07 0.46 0.09 0.00 -2.89 0.00 0.00 54.13 51.72 1xke s LEU 35 Cb -0.15 -2.58 -0.03 0.00 0.66 0.00 0.00 46.19 44.08 1xke s LEU 35 CO -0.02 -0.24 -0.23 -1.59 -1.89 0.00 0.00 176.35 172.38 1xke s LYS 36 N 2.15 1.74 -0.18 1.98 -2.85 0.54 0.31 119.74 123.44 1xke s LYS 36 Ca 0.19 -1.17 -0.04 0.00 -1.00 0.00 0.00 55.97 53.96 1xke s LYS 36 Cb -0.16 -2.03 -0.02 0.00 -2.06 0.00 0.00 37.83 33.56 1xke s LYS 36 CO 0.09 0.49 -0.03 0.42 0.10 0.00 0.00 175.35 176.43 1xke s ILE 37 N -0.97 3.82 -0.13 3.79 -1.09 -0.41 -0.79 121.20 125.41 1xke s ILE 37 Ca 0.14 -0.37 -0.02 0.00 -2.23 0.00 0.00 60.65 58.17 1xke s ILE 37 Cb -0.10 -2.70 -0.03 0.00 -1.58 0.00 0.00 42.46 38.06 1xke s ILE 37 CO 0.05 0.46 -0.06 -0.76 -1.23 0.00 0.00 174.94 173.41 1xke s LEU 38 N 0.70 3.17 -0.06 2.97 1.43 0.10 -0.53 118.68 126.47 1xke s LEU 38 Ca -0.02 -0.12 0.04 0.00 -1.03 0.00 0.00 54.13 53.00 1xke s LEU 38 Cb -0.14 -1.74 -0.02 0.00 0.03 0.00 0.00 46.19 44.32 1xke s LEU 38 CO 0.02 0.22 -0.18 -1.59 0.23 0.00 0.00 176.35 175.05 1xke s LYS 39 N 0.06 2.57 0.47 1.70 0.00 0.65 0.80 119.74 126.00 1xke s LYS 39 Ca -0.01 -0.78 -0.24 0.00 0.00 0.00 0.00 55.97 54.95 1xke s LYS 39 Cb -0.14 -2.31 -0.07 0.00 0.00 0.00 0.00 37.83 35.31 1xke s LYS 39 CO 0.03 0.51 1.31 -0.80 0.00 0.00 0.00 175.35 176.40 1xke s ASN 40 N -0.44 5.85 0.00 0.03 -0.87 0.13 -0.43 114.94 119.21 1xke s ASN 40 Ca 0.05 2.66 0.29 0.00 -1.57 0.00 0.00 52.86 54.29 1xke s ASN 40 Cb -0.12 -2.63 1.41 0.00 -0.02 0.00 0.00 41.25 39.89 1xke s ASN 40 CO 0.02 -1.16 2.00 -0.62 -2.57 0.00 0.00 177.10 174.76 1xke n GLU 41 N -0.46 0.28 0.21 -0.60 -0.58 0.57 -0.63 120.64 119.44 1xke n GLU 41 Ca 0.07 0.01 0.10 0.00 -0.42 0.00 0.00 57.16 56.92 1xke n GLU 41 Cb 0.45 -1.50 0.18 0.00 -0.57 0.00 0.00 31.44 30.00 1xke n GLU 41 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1xke h VAL 42 N 0.00 0.17 -4.49 2.62 2.07 -1.90 -3.47 116.25 111.25 1xke h VAL 42 Ca 0.00 -1.20 -0.32 0.00 0.82 0.00 0.00 66.70 66.00 1xke h VAL 42 Cb 0.35 2.05 0.09 0.00 -1.52 0.00 0.00 31.29 32.26 1xke h VAL 42 CO 0.00 0.10 -0.52 -3.20 0.02 0.00 0.00 177.57 173.96 1xke n ASN 43 N -3.13 -5.41 -0.02 0.57 5.15 0.20 -4.94 115.26 107.69 1xke n ASN 43 Ca 0.03 -0.37 -0.03 0.00 -0.60 0.00 0.00 54.58 53.61 1xke n ASN 43 Cb 0.55 -4.08 -0.01 0.00 -0.53 0.00 0.00 39.78 35.71 1xke n ASN 43 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1xke n GLY 44 N -1.61 -0.30 3.95 8.20 0.00 -1.26 -4.13 105.19 110.05 1xke n GLY 44 Ca -0.02 -0.11 -0.23 0.00 0.00 0.00 0.00 46.02 45.66 1xke n GLY 44 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xke s LYS 45 N -1.85 3.47 0.09 1.61 1.02 -1.26 -4.66 119.74 118.16 1xke s LYS 45 Ca -0.10 -0.51 0.04 0.00 0.02 0.00 0.00 55.97 55.43 1xke s LYS 45 Cb 0.01 -2.79 -0.03 0.00 -0.52 0.00 0.00 37.83 34.50 1xke s LYS 45 CO 0.14 0.31 -0.11 -0.51 -0.92 0.00 0.00 175.35 174.26 1xke s LEU 46 N -3.99 2.36 0.05 3.17 1.02 -1.24 -0.70 118.68 119.35 1xke s LEU 46 Ca 0.37 -0.74 0.09 0.00 0.02 0.00 0.00 54.13 53.87 1xke s LEU 46 Cb -0.10 -0.34 -0.03 0.00 0.02 0.00 0.00 46.19 45.75 1xke s LEU 46 CO 0.32 -0.22 -0.25 0.00 0.02 0.00 0.00 176.35 176.22 1xke s ARG 47 N -2.44 1.67 -0.26 1.70 1.70 0.24 -0.37 118.95 121.19 1xke s ARG 47 Ca 0.02 -1.08 -0.08 0.00 -0.47 0.00 0.00 55.73 54.13 1xke s ARG 47 Cb -0.05 -1.85 -0.03 0.00 -0.57 0.00 0.00 34.95 32.46 1xke s ARG 47 CO 0.01 0.47 0.08 -1.64 -1.08 0.00 0.00 175.30 173.14 1xke s MET 48 N -1.27 3.61 0.05 3.89 -1.94 0.33 0.01 119.30 123.97 1xke s MET 48 Ca 0.11 -0.51 0.06 0.00 -1.71 0.00 0.00 55.69 53.64 1xke s MET 48 Cb -0.10 -3.36 -0.02 0.00 2.01 0.00 0.00 34.83 33.36 1xke s MET 48 CO 0.02 -0.22 -0.18 -0.48 -0.01 0.00 0.00 175.02 174.15 1xke s LEU 49 N 1.61 2.19 -0.07 -0.03 0.05 0.03 0.24 118.68 122.70 1xke s LEU 49 Ca 0.06 -0.51 0.00 0.00 0.05 0.00 0.00 54.13 53.73 1xke s LEU 49 Cb -0.15 -0.78 0.02 0.00 -2.05 0.00 0.00 46.19 43.23 1xke s LEU 49 CO 0.04 0.08 -0.05 0.00 -0.55 0.00 0.00 176.35 175.87 1xke s MET 50 N -1.26 1.08 0.08 1.48 0.23 -0.98 -0.34 119.30 119.59 1xke s MET 50 Ca 0.04 -0.14 0.04 0.00 -1.03 0.00 0.00 55.69 54.61 1xke s MET 50 Cb -0.09 -1.15 -0.04 0.00 -1.53 0.00 0.00 34.83 32.03 1xke s MET 50 CO 0.02 -0.17 0.02 0.50 -2.03 0.00 0.00 175.02 173.36 1xke s ARG 51 N 1.35 2.66 -0.17 3.16 3.52 -1.07 0.21 118.95 128.61 1xke s ARG 51 Ca -0.03 -0.77 -0.24 0.00 -0.13 0.00 0.00 55.73 54.55 1xke s ARG 51 Cb -0.14 -2.61 -0.02 0.00 -1.56 0.00 0.00 34.95 30.63 1xke s ARG 51 CO -0.03 0.56 0.79 1.03 -0.81 0.00 0.00 175.30 176.84 1xke s ARG 52 N -2.24 4.28 0.01 5.12 0.52 -1.05 -1.82 118.95 123.77 1xke s ARG 52 Ca 0.26 0.93 -0.02 0.00 -0.52 0.00 0.00 55.73 56.38 1xke s ARG 52 Cb -0.12 -3.57 -0.01 0.00 0.52 0.00 0.00 34.95 31.77 1xke s ARG 52 CO 0.18 -0.30 1.03 0.93 0.02 0.00 0.00 175.30 177.16 1xke h GLU 53 N 7.36 -0.04 -0.00 3.54 4.39 -1.88 0.36 114.58 128.31 1xke h GLU 53 Ca -0.30 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.40 1xke h GLU 53 Cb 1.13 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 29.79 1xke h GLU 53 CO 0.82 -0.03 -0.10 1.04 -1.16 0.00 0.00 179.01 179.59 1xke n GLN 54 N -2.68 0.27 0.00 2.33 1.13 -1.26 -3.09 117.38 114.08 1xke n GLN 54 Ca -0.00 -0.06 0.13 0.00 -1.94 0.00 0.00 57.00 55.13 1xke n GLN 54 Cb 0.02 -1.50 0.38 0.00 0.11 0.00 0.00 30.24 29.26 1xke n GLN 54 CO 0.00 0.00 0.00 0.28 -1.44 0.00 0.00 177.06 175.90 1xke n VAL 55 N -1.32 0.00 -0.59 5.09 0.31 -0.71 -4.92 118.33 116.19 1xke n VAL 55 Ca 0.10 -0.12 -0.01 0.00 -0.01 0.00 0.00 64.34 64.31 1xke n VAL 55 Cb 0.30 0.36 -0.00 0.00 -0.91 0.00 0.00 33.84 33.58 1xke n VAL 55 CO 0.00 0.00 0.00 -0.11 -1.32 0.00 0.00 176.83 175.40 1xke n LEU 56 N -0.72 0.40 -3.91 7.52 7.94 0.12 -4.87 117.00 123.48 1xke n LEU 56 Ca 0.12 0.02 -0.30 0.00 -1.11 0.00 0.00 56.01 54.74 1xke n LEU 56 Cb 0.34 -1.55 -0.15 0.00 0.53 0.00 0.00 43.42 42.59 1xke n LEU 56 CO 0.26 -0.52 -0.37 -0.75 -1.11 0.00 0.00 177.39 174.90 1xke s LYS 57 N -1.20 1.37 -0.15 1.96 2.47 -1.21 -4.88 119.74 118.09 1xke s LYS 57 Ca 0.00 -1.27 -0.22 0.00 -1.56 0.00 0.00 55.97 52.92 1xke s LYS 57 Cb 0.00 -2.62 -0.10 0.00 -1.46 0.00 0.00 37.83 33.65 1xke s LYS 57 CO 0.00 -0.79 0.70 1.55 0.16 0.00 0.00 175.35 176.96 1xke n VAL 58 N 4.59 0.00 -0.06 4.02 3.14 -1.26 -2.53 118.33 126.23 1xke n VAL 58 Ca -0.05 0.00 -0.06 0.00 -2.96 0.00 0.00 64.34 61.27 1xke n VAL 58 Cb 0.43 -0.15 -0.09 0.00 -1.06 0.00 0.00 33.84 32.96 1xke n VAL 58 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1xke s ALA 60 N -2.29 -0.19 -0.60 0.00 0.00 -1.18 -4.69 121.76 112.82 1xke s ALA 60 Ca -0.06 0.59 -0.10 0.00 0.00 0.00 0.00 51.96 52.40 1xke s ALA 60 Cb 0.04 -0.71 0.15 0.00 0.00 0.00 0.00 23.12 22.60 1xke s ALA 60 CO 0.48 -0.44 0.49 1.21 0.00 0.00 0.00 175.76 177.49 1xke s ASN 61 N 1.96 5.90 -0.22 0.00 2.47 -1.26 -2.32 114.94 121.48 1xke s ASN 61 Ca -0.01 -2.31 -0.06 0.00 0.42 0.00 0.00 52.86 50.90 1xke s ASN 61 Cb -0.12 -2.04 -0.03 0.00 -1.45 0.00 0.00 41.25 37.61 1xke s ASN 61 CO -0.06 -0.60 0.04 -2.28 -3.72 0.00 0.00 177.10 170.48 1xke s HIS 62 N 0.76 3.09 0.17 0.43 5.65 0.14 -3.98 115.29 121.54 1xke s HIS 62 Ca 0.11 -0.35 -0.22 0.00 0.25 0.00 0.00 55.06 54.86 1xke s HIS 62 Cb -0.21 -2.15 -0.08 0.00 -1.18 0.00 0.00 32.58 28.96 1xke s HIS 62 CO -0.03 -0.23 0.71 -1.58 -0.65 0.00 0.00 174.74 172.96 1xke s TRP 63 N 1.17 3.77 -0.24 3.88 0.51 -1.26 0.12 118.94 126.89 1xke s TRP 63 Ca 0.04 1.45 -0.06 0.00 -2.12 0.00 0.00 56.10 55.41 1xke s TRP 63 Cb -0.14 -2.64 -0.02 0.00 -0.81 0.00 0.00 33.47 29.85 1xke s TRP 63 CO 0.03 0.45 0.03 -1.50 -0.51 0.00 0.00 176.95 175.45 1xke s ILE 64 N -1.31 3.97 0.09 2.03 -1.16 0.51 -4.80 121.20 120.53 1xke s ILE 64 Ca 0.38 -0.33 -0.05 0.00 -0.51 0.00 0.00 60.65 60.14 1xke s ILE 64 Cb -0.19 -2.86 -0.02 0.00 0.61 0.00 0.00 42.46 39.99 1xke s ILE 64 CO 0.22 0.34 0.10 0.28 -2.81 0.00 0.00 174.94 173.08 1xke s THR 65 N 1.56 0.15 -1.34 4.00 -1.32 -1.26 -3.72 115.64 113.72 1xke s THR 65 Ca 0.06 -1.56 0.23 0.00 -1.21 0.00 0.00 61.69 59.21 1xke s THR 65 Cb -0.15 -1.60 0.36 0.00 -1.51 0.00 0.00 72.50 69.60 1xke s THR 65 CO 0.01 -0.69 1.76 0.35 -2.21 0.00 0.00 174.62 173.85 1xke n THR 66 N -0.03 0.29 1.81 5.08 -2.24 -1.25 -2.46 114.28 115.48 1xke n THR 66 Ca -0.12 0.07 0.13 0.00 -2.27 0.00 0.00 64.05 61.87 1xke n THR 66 Cb 0.62 -0.68 0.69 0.00 -2.10 0.00 0.00 70.33 68.86 1xke n THR 66 CO 0.00 0.00 0.00 0.41 -0.57 0.00 0.00 175.07 174.91 1xke n THR 67 N -1.33 0.03 -4.16 4.28 -1.04 -1.26 -4.73 114.28 106.05 1xke n THR 67 Ca 0.10 -0.09 -0.11 0.00 -2.04 0.00 0.00 64.05 61.91 1xke n THR 67 Cb 0.20 -0.15 -0.09 0.00 -1.82 0.00 0.00 70.33 68.47 1xke n THR 67 CO 0.00 0.00 0.00 -0.32 -0.64 0.00 0.00 175.07 174.11 1xke s MET 68 N -1.97 1.18 0.00 -2.82 -2.45 -1.03 -5.14 119.30 107.07 1xke s MET 68 Ca 0.39 -1.54 -0.01 0.00 -1.25 0.00 0.00 55.69 53.27 1xke s MET 68 Cb 0.19 0.29 -0.01 0.00 1.25 0.00 0.00 34.83 36.55 1xke s MET 68 CO 0.31 -0.39 0.02 1.21 1.05 0.00 0.00 175.02 177.21 1xke s ASN 69 N -3.12 0.09 -0.01 1.11 3.04 -1.26 -4.83 114.94 109.96 1xke s ASN 69 Ca 0.34 -0.20 -0.20 0.00 0.04 0.00 0.00 52.86 52.84 1xke s ASN 69 Cb 0.06 0.09 -0.05 0.00 -1.54 0.00 0.00 41.25 39.81 1xke s ASN 69 CO 0.09 -0.17 0.56 -1.48 -3.04 0.00 0.00 177.10 173.07 1xke s LEU 70 N -0.74 4.42 -0.00 3.21 0.05 -1.26 -4.15 118.68 120.21 1xke s LEU 70 Ca -0.08 1.12 0.05 0.00 0.05 0.00 0.00 54.13 55.26 1xke s LEU 70 Cb -0.05 -2.86 -0.01 0.00 -2.05 0.00 0.00 46.19 41.21 1xke s LEU 70 CO -0.00 0.13 -0.15 -0.75 -0.55 0.00 0.00 176.35 175.03 1xke s LYS 71 N -0.30 1.16 0.34 1.48 2.47 0.11 -4.92 119.74 120.08 1xke s LYS 71 Ca 0.30 -0.58 -0.16 0.00 -1.56 0.00 0.00 55.97 53.96 1xke s LYS 71 Cb -0.18 -1.14 -0.09 0.00 -1.46 0.00 0.00 37.83 34.96 1xke s LYS 71 CO 0.16 0.31 0.77 -1.25 0.16 0.00 0.00 175.35 175.50 1xke s PRO 72 N -0.51 4.03 0.37 4.03 0.04 -1.26 0.24 135.00 141.94 1xke s PRO 72 Ca 0.05 0.74 0.03 0.00 0.04 0.00 0.00 61.00 61.86 1xke s PRO 72 Cb -0.06 -2.39 0.03 0.00 0.04 0.00 0.00 34.50 32.12 1xke s PRO 72 CO -0.00 0.13 0.28 1.47 0.04 0.00 0.00 177.00 178.92 1xke n LEU 73 N -0.41 0.00 -4.86 -3.56 -0.00 -1.26 -4.89 117.00 102.02 1xke n LEU 73 Ca 0.04 -1.91 -0.31 0.00 -0.00 0.00 0.00 56.01 53.82 1xke n LEU 73 Cb 0.53 -0.04 -0.05 0.00 -0.00 0.00 0.00 43.42 43.87 1xke n LEU 73 CO 0.41 -0.48 0.45 -0.44 -0.00 0.00 0.00 177.39 177.33 1xke s SER 74 N -3.17 6.66 0.00 1.45 0.01 -1.26 -3.97 113.70 113.41 1xke s SER 74 Ca 0.21 1.25 0.00 0.00 1.31 0.00 0.00 55.95 58.72 1xke s SER 74 Cb -0.02 -2.36 0.00 0.00 0.21 0.00 0.00 66.02 63.85 1xke s SER 74 CO 0.14 -0.32 0.00 0.61 0.41 0.00 0.00 173.24 174.07 1xke n GLY 75 N -0.87 0.44 3.75 3.44 0.00 -1.26 -4.96 105.19 105.73 1xke n GLY 75 Ca 0.03 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.65 1xke n GLY 75 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1xke s SER 76 N -2.14 7.56 -0.23 1.61 0.15 -1.26 -4.92 113.70 114.48 1xke s SER 76 Ca 0.00 1.96 -0.17 0.00 0.70 0.00 0.00 55.95 58.44 1xke s SER 76 Cb 0.00 -2.61 -0.14 0.00 -1.71 0.00 0.00 66.02 61.57 1xke s SER 76 CO 0.00 0.07 -0.10 0.47 1.20 0.00 0.00 173.24 174.87 1xke n ASP 77 N 1.75 1.90 -2.62 5.45 9.92 -1.26 -4.80 116.55 126.90 1xke n ASP 77 Ca -0.01 0.40 -0.05 0.00 -0.53 0.00 0.00 54.79 54.60 1xke n ASP 77 Cb 0.47 -0.88 0.06 0.00 -0.64 0.00 0.00 41.12 40.13 1xke n ASP 77 CO 0.00 0.00 0.00 -1.14 0.13 0.00 0.00 177.20 176.19 1xke n ARG 78 N -4.38 0.75 -4.27 -1.24 3.00 -1.26 -4.79 116.66 104.46 1xke n ARG 78 Ca -0.38 -1.24 -0.33 0.00 -0.00 0.00 0.00 57.85 55.90 1xke n ARG 78 Cb 0.72 0.01 -0.09 0.00 0.00 0.00 0.00 32.46 33.10 1xke n ARG 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1xke s ALA 79 N 0.12 3.34 0.09 5.13 0.00 -1.26 -4.00 121.76 125.18 1xke s ALA 79 Ca 0.12 -0.89 -0.00 0.00 0.00 0.00 0.00 51.96 51.19 1xke s ALA 79 Cb 0.25 -1.43 -0.04 0.00 0.00 0.00 0.00 23.12 21.90 1xke s ALA 79 CO -0.06 0.64 -0.01 -1.58 0.00 0.00 0.00 175.76 174.75 1xke s TRP 80 N -1.04 0.76 0.00 0.00 0.52 -1.23 -4.01 118.94 113.94 1xke s TRP 80 Ca 0.18 -1.08 0.08 0.00 0.02 0.00 0.00 56.10 55.31 1xke s TRP 80 Cb -0.12 -0.47 -0.02 0.00 -1.15 0.00 0.00 33.47 31.71 1xke s TRP 80 CO 0.08 -0.35 -0.26 0.00 0.02 0.00 0.00 176.95 176.44 1xke s MET 81 N -3.94 1.97 0.05 4.98 0.23 0.14 -2.45 119.30 120.27 1xke s MET 81 Ca 0.14 -0.98 0.03 0.00 -1.03 0.00 0.00 55.69 53.85 1xke s MET 81 Cb 0.07 -1.99 -0.02 0.00 -1.53 0.00 0.00 34.83 31.36 1xke s MET 81 CO -0.04 0.53 -0.09 1.67 -2.03 0.00 0.00 175.02 175.06 1xke s TRP 82 N -0.67 0.79 -0.13 3.16 -2.14 0.03 0.10 118.94 120.08 1xke s TRP 82 Ca 0.10 -0.47 -0.01 0.00 2.66 0.00 0.00 56.10 58.38 1xke s TRP 82 Cb -0.10 -0.47 -0.02 0.00 -3.10 0.00 0.00 33.47 29.78 1xke s TRP 82 CO 0.00 -0.05 -0.09 -0.48 -2.66 0.00 0.00 176.95 173.67 1xke s LEU 83 N -1.54 2.95 0.12 -4.66 0.05 -1.26 -1.21 118.68 113.12 1xke s LEU 83 Ca -0.07 -0.23 -0.06 0.00 0.05 0.00 0.00 54.13 53.81 1xke s LEU 83 Cb -0.10 -1.68 -0.02 0.00 -2.05 0.00 0.00 46.19 42.35 1xke s LEU 83 CO 0.01 0.18 0.16 0.00 -0.55 0.00 0.00 176.35 176.15 1xke s ALA 84 N 0.27 0.17 -0.45 1.48 0.00 0.30 -4.89 121.76 118.64 1xke s ALA 84 Ca -0.07 -0.96 -0.25 0.00 0.00 0.00 0.00 51.96 50.69 1xke s ALA 84 Cb -0.15 0.65 0.03 0.00 0.00 0.00 0.00 23.12 23.65 1xke s ALA 84 CO 0.04 -0.53 0.88 -1.54 0.00 0.00 0.00 175.76 174.61 1xke s SER 85 N -2.94 6.48 -0.27 0.00 1.04 -1.26 0.02 113.70 116.77 1xke s SER 85 Ca 0.13 0.07 -0.13 0.00 0.48 0.00 0.00 55.95 56.50 1xke s SER 85 Cb 0.05 -2.43 -0.04 0.00 0.10 0.00 0.00 66.02 63.70 1xke s SER 85 CO -0.05 -0.99 0.28 -0.62 0.98 0.00 0.00 173.24 172.84 1xke s ASP 86 N 2.20 6.15 -0.48 7.02 2.15 0.14 -4.73 116.67 129.12 1xke s ASP 86 Ca 0.35 0.16 0.06 0.00 0.43 0.00 0.00 52.55 53.54 1xke s ASP 86 Cb -0.11 -2.16 0.18 0.00 -0.30 0.00 0.00 42.92 40.53 1xke s ASP 86 CO 0.25 -0.10 0.58 2.22 -0.17 0.00 0.00 175.17 177.95 1xke n PHE 87 N 5.11 -2.71 -0.12 -5.34 1.16 -1.25 -1.90 117.46 112.40 1xke n PHE 87 Ca -0.11 -2.12 -0.11 0.00 -1.87 0.00 0.00 57.45 53.24 1xke n PHE 87 Cb 0.51 1.01 0.03 0.00 -1.61 0.00 0.00 39.48 39.42 1xke n PHE 87 CO 0.00 0.00 0.00 0.77 -1.87 0.00 0.00 176.76 175.66 1xke h SER 88 N 5.22 0.92 0.00 5.98 0.02 -1.83 -3.43 113.55 120.43 1xke h SER 88 Ca 0.14 -0.37 0.00 0.00 -0.84 0.00 0.00 61.79 60.72 1xke h SER 88 Cb 1.03 -0.26 0.00 0.00 0.14 0.00 0.00 62.40 63.31 1xke h SER 88 CO 0.15 1.14 0.00 -0.67 -1.14 0.00 0.00 176.83 176.31 1xke n ASP 89 N -4.09 0.00 -0.01 3.07 2.03 -1.26 -4.91 116.55 111.38 1xke n ASP 89 Ca -0.01 0.00 -0.04 0.00 0.52 0.00 0.00 54.79 55.26 1xke n ASP 89 Cb 0.48 0.00 -0.01 0.00 -0.72 0.00 0.00 41.12 40.87 1xke n ASP 89 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1xke n GLY 90 N 0.00 -0.08 0.00 0.27 0.00 -1.26 -5.09 105.19 99.03 1xke n GLY 90 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 45.99 1xke n GLY 90 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1xke n ASP 91 N -3.27 0.00 -4.55 1.61 2.03 -1.26 -5.07 116.55 106.04 1xke n ASP 91 Ca -0.08 0.00 -0.39 0.00 0.52 0.00 0.00 54.79 54.84 1xke n ASP 91 Cb 0.49 0.00 -0.03 0.00 -0.72 0.00 0.00 41.12 40.86 1xke n ASP 91 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1xke s ALA 92 N -1.47 2.42 0.07 -1.67 0.00 -1.26 -3.91 121.76 115.95 1xke s ALA 92 Ca 0.00 -1.09 0.03 0.00 0.00 0.00 0.00 51.96 50.89 1xke s ALA 92 Cb 0.00 -4.31 -0.03 0.00 0.00 0.00 0.00 23.12 18.78 1xke s ALA 92 CO 0.00 -3.67 -0.08 0.21 0.00 0.00 0.00 175.76 172.22 1xke s LYS 93 N 6.37 0.71 -0.12 0.00 2.20 -0.80 -5.02 119.74 123.08 1xke s LYS 93 Ca 0.52 -1.04 -0.03 0.00 -0.36 0.00 0.00 55.97 55.06 1xke s LYS 93 Cb -0.10 -0.35 -0.03 0.00 -1.51 0.00 0.00 37.83 35.85 1xke s LYS 93 CO 0.15 0.04 -0.01 -0.48 -0.36 0.00 0.00 175.35 174.70 1xke s LEU 94 N -2.25 3.46 -0.04 5.43 -0.00 -1.26 0.23 118.68 124.24 1xke s LEU 94 Ca 0.01 0.03 -0.03 0.00 -0.00 0.00 0.00 54.13 54.13 1xke s LEU 94 Cb -0.04 -1.81 0.01 0.00 -0.00 0.00 0.00 46.19 44.36 1xke s LEU 94 CO -0.01 0.28 0.10 -0.70 -0.00 0.00 0.00 176.35 176.02 1xke s GLU 95 N -0.32 0.12 -0.36 1.48 2.56 0.10 -4.88 118.70 117.39 1xke s GLU 95 Ca 0.06 0.14 -0.13 0.00 0.00 0.00 0.00 54.97 55.04 1xke s GLU 95 Cb -0.12 0.05 -0.00 0.00 2.00 0.00 0.00 34.13 36.06 1xke s GLU 95 CO 0.02 -0.02 0.25 -0.65 -0.56 0.00 0.00 175.26 174.31 1xke s GLN 96 N 0.08 3.27 0.09 4.30 -0.21 -1.26 -0.53 119.66 125.39 1xke s GLN 96 Ca -0.00 -0.80 0.09 0.00 0.02 0.00 0.00 55.36 54.67 1xke s GLN 96 Cb -0.01 -3.85 -0.03 0.00 1.00 0.00 0.00 33.01 30.12 1xke s GLN 96 CO -0.00 -0.56 -0.24 -0.48 -2.12 0.00 0.00 175.29 171.89 1xke s LEU 97 N 1.69 2.25 0.21 2.90 0.05 -0.35 -2.72 118.68 122.72 1xke s LEU 97 Ca 0.05 -0.65 0.11 0.00 0.05 0.00 0.00 54.13 53.69 1xke s LEU 97 Cb -0.18 -1.09 -0.04 0.00 -2.05 0.00 0.00 46.19 42.82 1xke s LEU 97 CO 0.10 0.16 -0.18 0.00 -0.55 0.00 0.00 176.35 175.88 1xke s ALA 98 N -0.98 2.72 -0.06 1.48 0.00 -0.86 -0.79 121.76 123.27 1xke s ALA 98 Ca 0.10 -1.65 -0.05 0.00 0.00 0.00 0.00 51.96 50.36 1xke s ALA 98 Cb -0.10 -0.45 0.02 0.00 0.00 0.00 0.00 23.12 22.59 1xke s ALA 98 CO 0.04 0.40 0.16 0.00 0.00 0.00 0.00 175.76 176.36 1xke s ALA 99 N -1.89 -0.40 0.01 0.00 0.00 -1.03 -0.51 121.76 117.95 1xke s ALA 99 Ca 0.24 0.50 0.04 0.00 0.00 0.00 0.00 51.96 52.75 1xke s ALA 99 Cb -0.07 -0.30 -0.01 0.00 0.00 0.00 0.00 23.12 22.73 1xke s ALA 99 CO 0.13 -0.09 -0.13 -1.59 0.00 0.00 0.00 175.76 174.08 1xke s LYS 100 N 0.23 0.96 0.53 0.00 -2.85 -0.99 -3.54 119.74 114.09 1xke s LYS 100 Ca -0.01 -0.56 0.03 0.00 -1.00 0.00 0.00 55.97 54.43 1xke s LYS 100 Cb -0.02 -0.94 0.03 0.00 -2.06 0.00 0.00 37.83 34.84 1xke s LYS 100 CO -0.01 0.25 0.74 -0.06 0.10 0.00 0.00 175.35 176.37 1xke s PHE 101 N -0.51 2.77 0.19 1.78 0.08 -1.26 -2.22 117.98 118.80 1xke s PHE 101 Ca 0.03 -0.12 -0.00 0.00 0.12 0.00 0.00 56.93 56.96 1xke s PHE 101 Cb -0.06 -2.68 0.10 0.00 -0.57 0.00 0.00 43.02 39.81 1xke s PHE 101 CO 0.00 -0.82 1.47 0.87 -0.10 0.00 0.00 175.22 176.64 1xke h LYS 102 N 0.17 0.38 -5.15 0.44 6.56 -1.94 -3.45 116.57 113.58 1xke h LYS 102 Ca -0.41 -0.30 -0.35 0.00 -1.06 0.00 0.00 60.65 58.53 1xke h LYS 102 Cb 1.29 0.06 -0.16 0.00 -0.57 0.00 0.00 32.23 32.85 1xke h LYS 102 CO 0.50 0.93 -0.73 0.95 -2.06 0.00 0.00 179.45 179.04 1xke s THR 103 N -3.68 1.20 -1.36 -0.16 -4.23 -1.26 -5.00 115.64 101.15 1xke s THR 103 Ca -0.05 -1.94 0.06 0.00 -1.18 0.00 0.00 61.69 58.57 1xke s THR 103 Cb 0.11 -1.72 0.09 0.00 1.34 0.00 0.00 72.50 72.32 1xke s THR 103 CO 0.83 -0.65 1.06 -2.65 -0.54 0.00 0.00 174.62 172.67 1xke n PRO 104 N 0.05 0.07 0.06 3.99 -0.02 -1.26 -0.50 135.00 137.38 1xke n PRO 104 Ca -0.12 0.26 -0.12 0.00 -2.02 0.00 0.00 63.50 61.50 1xke n PRO 104 Cb 0.59 -1.50 -0.08 0.00 -0.02 0.00 0.00 33.50 32.49 1xke n PRO 104 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1xke h GLU 105 N 0.00 -0.19 -0.12 -0.52 4.81 -1.96 0.75 114.58 117.34 1xke h GLU 105 Ca 0.00 0.01 -0.23 0.00 -0.13 0.00 0.00 59.36 59.02 1xke h GLU 105 Cb 0.06 0.04 0.01 0.00 0.63 0.00 0.00 28.75 29.50 1xke h GLU 105 CO 0.00 0.24 -0.81 -0.07 -0.73 0.00 0.00 179.01 177.64 1xke h LEU 106 N -0.73 0.88 -0.08 1.64 3.38 -1.67 -0.13 115.31 118.61 1xke h LEU 106 Ca -0.02 -0.60 -0.06 0.00 0.09 0.00 0.00 57.88 57.29 1xke h LEU 106 Cb 0.52 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 41.01 1xke h LEU 106 CO 0.03 1.39 -0.19 0.00 0.09 0.00 0.00 178.44 179.77 1xke h ALA 107 N 0.58 0.13 -0.24 1.53 0.00 -0.89 -2.43 119.26 117.94 1xke h ALA 107 Ca -0.06 -0.37 -0.14 0.00 0.00 0.00 0.00 54.91 54.34 1xke h ALA 107 Cb 1.44 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.21 1xke h ALA 107 CO 0.16 0.07 -0.40 1.49 0.00 0.00 0.00 179.25 180.57 1xke h GLU 108 N -0.21 0.70 -0.69 0.00 4.57 0.62 -1.39 114.58 118.17 1xke h GLU 108 Ca -0.00 -0.43 -0.01 0.00 -1.18 0.00 0.00 59.36 57.74 1xke h GLU 108 Cb 0.78 0.04 -0.03 0.00 -0.16 0.00 0.00 28.75 29.38 1xke h GLU 108 CO 0.04 1.05 0.37 0.93 -1.18 0.00 0.00 179.01 180.22 1xke h GLU 109 N 0.42 0.96 -0.36 1.92 5.08 -1.12 -0.25 114.58 121.22 1xke h GLU 109 Ca 0.02 -0.10 -0.08 0.00 -1.00 0.00 0.00 59.36 58.19 1xke h GLU 109 Cb 0.99 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 30.04 1xke h GLU 109 CO 0.09 0.71 -0.10 0.35 -1.00 0.00 0.00 179.01 179.06 1xke h PHE 110 N 0.97 0.81 0.09 4.33 3.57 -1.29 -1.48 116.94 123.94 1xke h PHE 110 Ca 0.25 -0.18 0.02 0.00 3.53 0.00 0.00 57.97 61.58 1xke h PHE 110 Cb 0.03 -0.19 -0.03 0.00 2.79 0.00 0.00 35.95 38.55 1xke h PHE 110 CO 0.01 0.87 -0.22 -0.22 -2.23 0.00 0.00 178.31 176.52 1xke h LYS 111 N 0.51 -0.38 -0.12 1.11 3.64 -0.49 0.37 116.57 121.20 1xke h LYS 111 Ca 0.09 0.03 0.04 0.00 -1.27 0.00 0.00 60.65 59.54 1xke h LYS 111 Cb 0.62 0.09 -0.05 0.00 -0.41 0.00 0.00 32.23 32.48 1xke h LYS 111 CO 0.04 -0.25 -0.16 1.96 -2.27 0.00 0.00 179.45 178.76 1xke h GLN 112 N -0.39 -0.20 -0.84 1.90 4.20 -1.02 -0.95 115.11 117.81 1xke h GLN 112 Ca 0.03 0.01 -0.03 0.00 0.06 0.00 0.00 58.65 58.72 1xke h GLN 112 Cb 0.42 0.04 -0.04 0.00 0.30 0.00 0.00 27.48 28.21 1xke h GLN 112 CO -0.13 -0.13 0.39 -0.22 -0.67 0.00 0.00 178.83 178.06 1xke h LYS 113 N -0.20 1.21 0.35 1.46 1.63 -0.98 -0.89 116.57 119.15 1xke h LYS 113 Ca 0.09 -0.19 -0.02 0.00 -0.85 0.00 0.00 60.65 59.69 1xke h LYS 113 Cb 0.34 -0.21 0.00 0.00 -0.60 0.00 0.00 32.23 31.76 1xke h LYS 113 CO -0.25 0.94 -0.17 0.35 -3.45 0.00 0.00 179.45 176.88 1xke h PHE 114 N 1.20 -0.44 -0.51 1.91 3.04 0.57 0.22 116.94 122.93 1xke h PHE 114 Ca 0.29 -0.01 -0.12 0.00 3.98 0.00 0.00 57.97 62.11 1xke h PHE 114 Cb 0.14 0.14 -0.02 0.00 2.56 0.00 0.00 35.95 38.78 1xke h PHE 114 CO 0.02 -0.23 -0.15 0.93 -2.02 0.00 0.00 178.31 176.87 1xke h GLU 115 N -0.55 0.99 -0.04 1.11 5.08 -1.09 -2.31 114.58 117.77 1xke h GLU 115 Ca -0.05 -0.38 -0.00 0.00 -1.00 0.00 0.00 59.36 57.93 1xke h GLU 115 Cb 0.41 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.60 1xke h GLU 115 CO 0.08 1.05 0.02 1.49 -1.00 0.00 0.00 179.01 180.65 1xke h GLU 116 N 0.87 0.05 -0.37 2.33 4.57 -0.88 -1.93 114.58 119.23 1xke h GLU 116 Ca 0.13 -0.01 0.02 0.00 -1.18 0.00 0.00 59.36 58.32 1xke h GLU 116 Cb 0.71 -0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 29.27 1xke h GLU 116 CO 0.05 0.16 0.24 0.00 -1.18 0.00 0.00 179.01 178.29 1xke h GLN 118 N 0.40 0.04 -0.00 0.00 4.20 -0.76 0.14 115.11 119.12 1xke h GLN 118 Ca 0.15 -0.00 -0.02 0.00 0.06 0.00 0.00 58.65 58.83 1xke h GLN 118 Cb 0.09 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 27.86 1xke h GLN 118 CO -0.03 0.03 -0.09 0.00 -0.67 0.00 0.00 178.83 178.06 1xke h ARG 119 N 0.04 0.07 -0.00 1.46 -0.00 -1.17 -3.34 114.38 111.44 1xke h ARG 119 Ca 0.11 -0.07 -0.11 0.00 -0.50 0.00 0.00 59.98 59.42 1xke h ARG 119 Cb 0.16 0.02 0.01 0.00 0.00 0.00 0.00 29.97 30.16 1xke h ARG 119 CO -0.22 0.81 -0.42 -0.07 0.00 0.00 0.00 179.97 180.08 1xke h LEU 120 N -0.65 0.37 -2.99 3.04 4.07 -0.28 -3.36 115.31 115.50 1xke h LEU 120 Ca -0.01 -0.76 -0.00 0.00 0.08 0.00 0.00 57.88 57.19 1xke h LEU 120 Cb 0.84 -0.11 -0.00 0.00 1.08 0.00 0.00 40.66 42.47 1xke h LEU 120 CO 0.02 1.09 -0.00 0.25 -1.08 0.00 0.00 178.44 178.72 1xke h LEU 121 N -0.30 0.00 -1.25 1.67 7.12 -0.90 -0.62 115.31 121.03 1xke h LEU 121 Ca -0.05 0.00 -0.00 0.00 0.13 0.00 0.00 57.88 57.96 1xke h LEU 121 Cb 1.15 0.00 -0.03 0.00 -0.53 0.00 0.00 40.66 41.25 1xke h LEU 121 CO 0.08 0.00 0.42 -0.07 -0.13 0.00 0.00 178.44 178.74 1xke h LEU 122 N 0.00 0.82 0.00 2.25 -0.00 -1.72 -3.09 115.31 113.57 1xke h LEU 122 Ca -0.00 -0.04 -0.03 0.00 -0.00 0.00 0.00 57.88 57.81 1xke h LEU 122 Cb 0.00 -0.21 -0.01 0.00 -0.00 0.00 0.00 40.66 40.45 1xke h LEU 122 CO 0.00 0.63 -1.31 -0.67 -0.00 0.00 0.00 178.44 177.09 1xke n ASP 123 N -4.40 3.58 -4.61 -0.43 2.03 -0.26 -4.78 116.55 107.68 1xke n ASP 123 Ca 0.07 0.00 -0.34 0.00 0.52 0.00 0.00 54.79 55.04 1xke n ASP 123 Cb 0.07 1.12 -0.10 0.00 -0.72 0.00 0.00 41.12 41.48 1xke n ASP 123 CO 0.00 0.00 0.00 0.27 -1.92 0.00 0.00 177.20 175.55 1xke s ILE 124 N -2.36 4.35 0.58 5.18 -5.25 -1.11 -5.10 121.20 117.49 1xke s ILE 124 Ca -0.02 -0.21 -0.17 0.00 -0.99 0.00 0.00 60.65 59.25 1xke s ILE 124 Cb 0.03 -2.90 -0.04 0.00 2.95 0.00 0.00 42.46 42.51 1xke s ILE 124 CO 0.25 0.53 1.09 -2.84 -1.79 0.00 0.00 174.94 172.18 1xke s PRO 125 N -0.10 3.27 0.28 0.37 0.02 -1.26 -4.68 135.00 132.89 1xke s PRO 125 Ca 0.04 1.41 0.02 0.00 0.02 0.00 0.00 61.00 62.50 1xke s PRO 125 Cb -0.13 -2.01 -0.05 0.00 0.02 0.00 0.00 34.50 32.33 1xke s PRO 125 CO 0.02 -0.88 0.09 -0.51 -0.33 0.00 0.00 177.00 175.39 1xke s LEU 126 N -4.20 1.77 0.37 -5.54 1.43 -1.26 -5.11 118.68 106.14 1xke s LEU 126 Ca 0.68 -1.40 0.02 0.00 -1.03 0.00 0.00 54.13 52.40 1xke s LEU 126 Cb -0.20 -0.06 -0.02 0.00 0.03 0.00 0.00 46.19 45.94 1xke s LEU 126 CO 0.32 -0.72 0.55 -1.10 0.23 0.00 0.00 176.35 175.63 1xke s GLN 127 N -3.98 3.25 -0.25 1.70 -0.21 -1.26 -5.06 119.66 113.85 1xke s GLN 127 Ca 0.37 -0.59 -0.20 0.00 0.02 0.00 0.00 55.36 54.96 1xke s GLN 127 Cb 0.08 -2.69 -0.02 0.00 1.00 0.00 0.00 33.01 31.38 1xke s GLN 127 CO 0.14 0.02 0.61 0.99 -2.12 0.00 0.00 175.29 174.93 1xke s THR 128 N -2.33 5.01 0.39 -0.19 2.01 -1.26 -5.04 115.64 114.23 1xke s THR 128 Ca 0.43 1.09 -0.25 0.00 0.31 0.00 0.00 61.69 63.27 1xke s THR 128 Cb -0.10 -3.91 -0.09 0.00 0.01 0.00 0.00 72.50 68.41 1xke s THR 128 CO 0.35 0.05 1.12 -2.16 -0.69 0.00 0.00 174.62 173.28 1xke s PRO 129 N 2.40 4.15 0.00 4.92 0.04 -1.26 -5.12 135.00 140.12 1xke s PRO 129 Ca 0.25 1.71 0.00 0.00 0.04 0.00 0.00 61.00 63.00 1xke s PRO 129 Cb -0.16 -2.67 0.00 0.00 0.04 0.00 0.00 34.50 31.71 1xke s PRO 129 CO 0.09 -0.20 0.00 1.17 0.04 0.00 0.00 177.00 178.10