#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1djm s ALA 2 N 0.00 2.44 0.42 3.04 0.00 -1.26 -5.10 121.76 121.30 1djm s ALA 2 Ca 0.00 0.42 0.07 0.00 0.00 0.00 0.00 51.96 52.46 1djm s ALA 2 Cb 0.00 -3.29 -0.03 0.00 0.00 0.00 0.00 23.12 19.80 1djm s ALA 2 CO 0.00 -1.37 0.32 -0.51 0.00 0.00 0.00 175.76 174.19 1djm s ASP 3 N -2.91 4.85 0.58 0.00 1.01 -1.26 -5.03 116.67 113.91 1djm s ASP 3 Ca 0.64 -0.86 0.38 0.00 0.71 0.00 0.00 52.55 53.42 1djm s ASP 3 Cb -0.19 -0.52 1.90 0.00 1.01 0.00 0.00 42.92 45.12 1djm s ASP 3 CO 0.46 -0.63 2.15 0.50 0.21 0.00 0.00 175.17 177.86 1djm h LYS 4 N 1.14 0.00 -6.15 8.23 3.64 -2.05 -3.45 116.57 117.93 1djm h LYS 4 Ca -0.42 0.00 -0.44 0.00 -1.27 0.00 0.00 60.65 58.52 1djm h LYS 4 Cb 1.26 0.00 -0.17 0.00 -0.41 0.00 0.00 32.23 32.91 1djm h LYS 4 CO 0.61 0.00 -0.65 -1.91 -2.27 0.00 0.00 179.45 175.23 1djm n GLU 5 N -2.96 -2.79 -1.88 1.90 4.07 -1.26 -4.87 120.64 112.84 1djm n GLU 5 Ca -0.01 0.33 -0.43 0.00 -0.06 0.00 0.00 57.16 56.99 1djm n GLU 5 Cb 0.15 -5.01 -0.03 0.00 -0.06 0.00 0.00 31.44 26.50 1djm n GLU 5 CO 0.00 0.00 0.00 -1.17 -0.06 0.00 0.00 177.13 175.90 1djm s LEU 6 N -6.73 3.56 0.02 4.31 2.96 -1.26 -4.95 118.68 116.59 1djm s LEU 6 Ca 0.56 1.57 -0.17 0.00 -0.22 0.00 0.00 54.13 55.86 1djm s LEU 6 Cb -0.31 -3.52 -0.06 0.00 0.50 0.00 0.00 46.19 42.80 1djm s LEU 6 CO 0.68 -1.70 0.50 -0.75 -1.32 0.00 0.00 176.35 173.75 1djm s LYS 7 N 5.70 4.11 -0.53 1.98 2.47 -1.26 -4.70 119.74 127.51 1djm s LYS 7 Ca 0.85 0.58 -0.17 0.00 -1.56 0.00 0.00 55.97 55.67 1djm s LYS 7 Cb -0.27 -3.26 0.09 0.00 -1.46 0.00 0.00 37.83 32.94 1djm s LYS 7 CO 0.34 0.59 0.56 -0.06 0.16 0.00 0.00 175.35 176.94 1djm s PHE 8 N -0.83 3.13 0.26 4.03 0.40 0.26 -1.92 117.98 123.31 1djm s PHE 8 Ca 0.27 -0.96 -0.30 0.00 -0.60 0.00 0.00 56.93 55.35 1djm s PHE 8 Cb -0.18 -3.66 -0.10 0.00 0.51 0.00 0.00 43.02 39.60 1djm s PHE 8 CO 0.16 -1.05 1.33 -1.17 0.70 0.00 0.00 175.22 175.19 1djm s LEU 9 N 2.14 4.42 -0.26 -0.37 2.96 0.08 -0.47 118.68 127.18 1djm s LEU 9 Ca 0.08 2.56 -0.00 0.00 -0.22 0.00 0.00 54.13 56.55 1djm s LEU 9 Cb -0.25 -3.63 0.08 0.00 0.50 0.00 0.00 46.19 42.89 1djm s LEU 9 CO 0.07 -0.55 0.02 -0.69 -1.32 0.00 0.00 176.35 173.88 1djm s VAL 10 N -0.41 1.15 -0.71 1.68 1.01 -0.48 -1.27 120.40 121.36 1djm s VAL 10 Ca 0.54 -1.20 -0.06 0.00 0.00 0.00 0.00 61.98 61.26 1djm s VAL 10 Cb -0.39 -1.64 0.18 0.00 0.00 0.00 0.00 36.38 34.53 1djm s VAL 10 CO 0.45 -0.34 0.56 -0.69 0.00 0.00 0.00 175.10 175.07 1djm s VAL 11 N 1.54 4.28 0.38 2.92 1.01 -0.15 -3.94 120.40 126.44 1djm s VAL 11 Ca 0.01 -2.94 -0.03 0.00 0.00 0.00 0.00 61.98 59.03 1djm s VAL 11 Cb -0.18 -3.73 -0.04 0.00 0.00 0.00 0.00 36.38 32.44 1djm s VAL 11 CO -0.12 -0.94 0.64 1.51 0.00 0.00 0.00 175.10 176.19 1djm s ASP 12 N 0.97 6.32 0.00 3.32 -4.77 -1.26 -0.44 116.67 120.81 1djm s ASP 12 Ca 0.18 0.69 0.28 0.00 -3.30 0.00 0.00 52.55 50.40 1djm s ASP 12 Cb -0.16 -2.14 0.99 0.00 -1.09 0.00 0.00 42.92 40.52 1djm s ASP 12 CO -0.05 -0.38 1.71 -0.90 0.70 0.00 0.00 175.17 176.25 1djm n ASP 13 N -1.77 0.83 0.00 2.11 5.75 -1.26 -4.33 116.55 117.87 1djm n ASP 13 Ca -0.02 -0.82 0.00 0.00 -0.01 0.00 0.00 54.79 53.94 1djm n ASP 13 Cb 0.55 0.04 0.00 0.00 -1.03 0.00 0.00 41.12 40.68 1djm n ASP 13 CO 0.00 0.00 0.00 0.33 -0.11 0.00 0.00 177.20 177.42 1djm n PHE 14 N -0.70 0.00 0.00 2.11 7.35 -1.26 -5.03 117.46 119.93 1djm n PHE 14 Ca 0.14 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.83 1djm n PHE 14 Cb 0.32 0.00 0.00 0.00 0.35 0.00 0.00 39.48 40.15 1djm n PHE 14 CO 0.00 0.00 0.00 0.45 -0.76 0.00 0.00 176.76 176.45 1djm n SER 15 N -0.17 0.00 0.24 -2.13 2.88 -1.26 -4.50 113.62 108.69 1djm n SER 15 Ca 0.00 0.00 0.07 0.00 -1.33 0.00 0.00 58.87 57.61 1djm n SER 15 Cb 0.09 0.00 0.59 0.00 -0.75 0.00 0.00 64.21 64.14 1djm n SER 15 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 1djm h THR 16 N 0.00 0.99 0.00 2.46 2.02 -1.95 -0.52 112.91 115.91 1djm h THR 16 Ca 0.00 -0.42 -0.07 0.00 0.77 0.00 0.00 66.41 66.68 1djm h THR 16 Cb 0.00 1.23 -0.01 0.00 -1.74 0.00 0.00 68.15 67.63 1djm h THR 16 CO 0.00 0.12 -0.35 0.24 0.37 0.00 0.00 175.52 175.89 1djm h MET 17 N 0.00 0.00 -0.31 6.66 2.86 -1.96 -0.59 114.93 121.59 1djm h MET 17 Ca -0.00 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.56 1djm h MET 17 Cb 0.22 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.87 1djm h MET 17 CO 0.02 0.35 -0.12 -0.09 1.06 0.00 0.00 176.91 178.13 1djm h ARG 18 N 0.00 0.63 -0.64 1.72 2.43 -1.45 0.35 114.38 117.41 1djm h ARG 18 Ca -0.00 -0.26 0.11 0.00 -0.81 0.00 0.00 59.98 59.02 1djm h ARG 18 Cb 0.77 -0.03 -0.08 0.00 -0.42 0.00 0.00 29.97 30.22 1djm h ARG 18 CO 0.05 0.83 0.22 0.00 -1.51 0.00 0.00 179.97 179.56 1djm h ARG 19 N 0.39 0.37 0.43 0.20 -0.00 -1.00 0.29 114.38 115.06 1djm h ARG 19 Ca 0.07 -0.02 -0.02 0.00 -0.50 0.00 0.00 59.98 59.51 1djm h ARG 19 Cb 0.63 -0.08 0.00 0.00 0.00 0.00 0.00 29.97 30.51 1djm h ARG 19 CO 0.04 0.25 -0.23 0.82 0.00 0.00 0.00 179.97 180.85 1djm h ILE 20 N 0.38 0.00 -0.51 2.04 5.03 -0.87 -0.84 117.51 122.75 1djm h ILE 20 Ca 0.33 0.00 0.09 0.00 -0.12 0.00 0.00 64.86 65.16 1djm h ILE 20 Cb 0.45 0.00 -0.07 0.00 -3.03 0.00 0.00 36.82 34.17 1djm h ILE 20 CO -0.35 0.00 0.09 0.58 -0.68 0.00 0.00 178.15 177.79 1djm h VAL 21 N -0.60 0.70 -0.28 1.67 2.07 -0.54 0.44 116.25 119.71 1djm h VAL 21 Ca -0.06 -0.08 0.05 0.00 0.82 0.00 0.00 66.70 67.44 1djm h VAL 21 Cb 0.47 0.46 -0.05 0.00 -1.52 0.00 0.00 31.29 30.65 1djm h VAL 21 CO 0.08 0.04 -0.03 -0.09 0.02 0.00 0.00 177.57 177.60 1djm h ARG 22 N 0.22 0.05 -0.97 1.57 2.43 -0.50 0.60 114.38 117.78 1djm h ARG 22 Ca 0.26 -0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.43 1djm h ARG 22 Cb 0.35 -0.01 -0.05 0.00 -0.42 0.00 0.00 29.97 29.84 1djm h ARG 22 CO -0.34 0.03 0.63 -0.97 -1.51 0.00 0.00 179.97 177.81 1djm h ASN 23 N 0.05 1.13 -0.05 -3.80 -1.24 0.41 0.49 115.58 112.56 1djm h ASN 23 Ca 0.13 -0.04 -0.08 0.00 0.71 0.00 0.00 56.30 57.03 1djm h ASN 23 Cb 0.19 -0.28 -0.01 0.00 0.73 0.00 0.00 38.32 38.94 1djm h ASN 23 CO -0.25 0.83 -0.20 -0.07 -1.29 0.00 0.00 177.43 176.44 1djm h LEU 24 N 1.32 0.43 -0.77 0.34 3.38 -0.19 0.11 115.31 119.94 1djm h LEU 24 Ca 0.36 -0.13 -0.10 0.00 0.09 0.00 0.00 57.88 58.09 1djm h LEU 24 Cb -0.14 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.48 1djm h LEU 24 CO -0.07 0.65 -0.19 -0.07 0.09 0.00 0.00 178.44 178.84 1djm h LEU 25 N 0.40 0.74 -1.03 1.67 3.38 -0.12 -1.60 115.31 118.73 1djm h LEU 25 Ca 0.07 -0.25 -0.10 0.00 0.09 0.00 0.00 57.88 57.69 1djm h LEU 25 Cb 0.58 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.12 1djm h LEU 25 CO 0.04 0.92 -0.46 0.11 0.09 0.00 0.00 178.44 179.14 1djm h LYS 26 N 0.65 0.00 0.10 1.13 1.79 -0.14 0.30 116.57 120.41 1djm h LYS 26 Ca 0.10 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.56 1djm h LYS 26 Cb 0.68 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.33 1djm h LYS 26 CO 0.05 0.46 -0.05 0.93 -1.08 0.00 0.00 179.45 179.76 1djm h GLU 27 N 0.00 -0.13 -0.14 3.15 4.39 -0.48 -3.43 114.58 117.94 1djm h GLU 27 Ca -0.00 0.01 -0.23 0.00 0.34 0.00 0.00 59.36 59.48 1djm h GLU 27 Cb 0.86 0.03 -0.19 0.00 -0.10 0.00 0.00 28.75 29.35 1djm h GLU 27 CO 0.06 0.25 -0.47 1.47 -1.16 0.00 0.00 179.01 179.17 1djm n LEU 28 N -4.96 -1.27 0.00 1.33 -0.00 -0.63 -5.08 117.00 106.39 1djm n LEU 28 Ca -0.09 -3.42 0.00 0.00 -0.00 0.00 0.00 56.01 52.51 1djm n LEU 28 Cb 0.23 0.10 0.00 0.00 -0.00 0.00 0.00 43.42 43.76 1djm n LEU 28 CO 0.32 1.78 0.00 0.61 -0.00 0.00 0.00 177.39 180.10 1djm n GLY 29 N -0.75 3.05 3.10 1.47 0.00 0.90 -4.62 105.19 108.34 1djm n GLY 29 Ca -0.04 -0.34 -0.09 0.00 0.00 0.00 0.00 46.02 45.55 1djm n GLY 29 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1djm s PHE 30 N 2.15 0.60 0.91 1.61 0.40 -0.29 -4.92 117.98 118.44 1djm s PHE 30 Ca 0.00 -0.93 -0.13 0.00 -0.60 0.00 0.00 56.93 55.27 1djm s PHE 30 Cb 0.00 -0.40 0.18 0.00 0.51 0.00 0.00 43.02 43.31 1djm s PHE 30 CO 0.00 -0.28 1.25 0.54 0.70 0.00 0.00 175.22 177.43 1djm s ASN 31 N -2.71 3.41 -0.44 1.36 2.20 -1.26 -4.10 114.94 113.41 1djm s ASN 31 Ca 0.05 0.14 -0.14 0.00 -0.94 0.00 0.00 52.86 51.96 1djm s ASN 31 Cb 0.04 -0.26 0.02 0.00 -2.00 0.00 0.00 41.25 39.05 1djm s ASN 31 CO -0.07 -2.53 0.58 0.59 -2.94 0.00 0.00 177.10 172.74 1djm n ASN 32 N -3.55 -7.73 -4.99 3.54 3.02 -1.26 -4.74 115.26 99.54 1djm n ASN 32 Ca 0.15 0.48 -0.19 0.00 -0.03 0.00 0.00 54.58 54.99 1djm n ASN 32 Cb 0.60 -5.23 0.02 0.00 -0.61 0.00 0.00 39.78 34.55 1djm n ASN 32 CO 0.00 0.00 0.00 0.68 -2.62 0.00 0.00 177.26 175.32 1djm s VAL 33 N -2.58 3.07 0.33 2.41 -7.23 -1.26 -0.57 120.40 114.56 1djm s VAL 33 Ca 0.22 -0.87 0.06 0.00 -1.81 0.00 0.00 61.98 59.58 1djm s VAL 33 Cb -0.06 -3.07 -0.02 0.00 0.56 0.00 0.00 36.38 33.79 1djm s VAL 33 CO 0.74 -0.04 0.32 1.21 -0.31 0.00 0.00 175.10 177.03 1djm n GLU 34 N -1.99 0.47 -4.18 4.82 4.07 0.38 -4.78 120.64 119.42 1djm n GLU 34 Ca 0.07 -3.18 -0.13 0.00 -0.06 0.00 0.00 57.16 53.86 1djm n GLU 34 Cb 0.59 2.70 -0.10 0.00 -0.06 0.00 0.00 31.44 34.57 1djm n GLU 34 CO 0.00 0.00 0.00 -2.00 -0.06 0.00 0.00 177.13 175.07 1djm s GLU 35 N -3.22 0.87 0.13 5.31 2.12 -1.26 -1.38 118.70 121.26 1djm s GLU 35 Ca 0.37 -1.28 0.04 0.00 0.36 0.00 0.00 54.97 54.46 1djm s GLU 35 Cb 0.01 -0.39 -0.04 0.00 0.26 0.00 0.00 34.13 33.97 1djm s GLU 35 CO 0.26 0.03 -0.10 0.00 -0.54 0.00 0.00 175.26 174.92 1djm s ALA 36 N -3.10 1.31 0.11 6.30 0.00 -1.25 -4.91 121.76 120.22 1djm s ALA 36 Ca 0.10 -1.41 0.23 0.00 0.00 0.00 0.00 51.96 50.87 1djm s ALA 36 Cb 0.01 0.06 0.83 0.00 0.00 0.00 0.00 23.12 24.03 1djm s ALA 36 CO -0.02 -0.11 1.79 0.93 0.00 0.00 0.00 175.76 178.35 1djm h GLU 37 N 2.96 0.00 -1.85 0.00 5.08 -1.94 -3.44 114.58 115.39 1djm h GLU 37 Ca -0.36 0.00 0.25 0.00 -1.00 0.00 0.00 59.36 58.25 1djm h GLU 37 Cb 1.19 0.00 -0.11 0.00 0.50 0.00 0.00 28.75 30.32 1djm h GLU 37 CO 0.62 0.25 0.67 -0.51 -1.00 0.00 0.00 179.01 179.04 1djm s ASP 38 N -6.23 -0.13 0.37 1.42 1.01 -1.26 -4.99 116.67 106.85 1djm s ASP 38 Ca 0.01 -0.23 0.15 0.00 0.71 0.00 0.00 52.55 53.19 1djm s ASP 38 Cb 0.10 0.30 1.01 0.00 1.01 0.00 0.00 42.92 45.35 1djm s ASP 38 CO 0.65 -0.55 1.75 1.23 0.21 0.00 0.00 175.17 178.46 1djm h GLY 39 N 2.00 1.50 0.40 0.21 0.00 -1.92 0.19 103.07 105.46 1djm h GLY 39 Ca -0.26 -0.25 0.05 0.00 0.00 0.00 0.00 47.33 46.87 1djm h GLY 39 CO 0.27 -0.18 -0.13 -2.08 0.00 0.00 0.00 176.54 174.42 1djm h VAL 40 N 0.47 0.61 0.00 4.60 2.07 -1.94 -1.64 116.25 120.42 1djm h VAL 40 Ca 0.62 0.00 -0.12 0.00 0.82 0.00 0.00 66.70 68.02 1djm h VAL 40 Cb 1.40 0.61 -0.02 0.00 -1.52 0.00 0.00 31.29 31.77 1djm h VAL 40 CO -0.37 0.00 -0.58 -0.78 0.02 0.00 0.00 177.57 175.86 1djm h ASP 41 N -0.12 0.00 0.08 0.57 3.58 -1.60 -3.14 116.42 115.79 1djm h ASP 41 Ca 0.12 0.00 -0.00 0.00 0.42 0.00 0.00 57.03 57.57 1djm h ASP 41 Cb 0.30 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.35 1djm h ASP 41 CO -0.29 0.58 -0.04 0.00 -2.88 0.00 0.00 179.24 176.62 1djm h ALA 42 N 1.42 -0.11 -0.82 -0.78 0.00 0.18 0.13 119.26 119.28 1djm h ALA 42 Ca -0.01 -0.05 0.05 0.00 0.00 0.00 0.00 54.91 54.91 1djm h ALA 42 Cb 1.16 0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.94 1djm h ALA 42 CO 0.08 -0.54 0.54 1.25 0.00 0.00 0.00 179.25 180.58 1djm h LEU 43 N -0.16 0.84 -0.79 0.00 5.85 -1.36 0.56 115.31 120.25 1djm h LEU 43 Ca -0.01 -0.00 -0.11 0.00 0.84 0.00 0.00 57.88 58.60 1djm h LEU 43 Cb 0.13 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 40.96 1djm h LEU 43 CO 0.02 0.56 -0.25 -1.13 -0.34 0.00 0.00 178.44 177.30 1djm h ASN 44 N 0.97 0.64 -0.78 1.25 -0.73 -1.29 -1.48 115.58 114.15 1djm h ASN 44 Ca 0.34 -0.23 -0.05 0.00 1.87 0.00 0.00 56.30 58.23 1djm h ASN 44 Cb 0.12 -0.17 -0.03 0.00 0.27 0.00 0.00 38.32 38.51 1djm h ASN 44 CO -0.11 0.87 0.29 0.11 -0.37 0.00 0.00 177.43 178.23 1djm h LYS 45 N 0.55 1.18 -0.77 6.67 1.79 0.26 -3.12 116.57 123.14 1djm h LYS 45 Ca 0.08 -0.23 -0.03 0.00 -2.18 0.00 0.00 60.65 58.29 1djm h LYS 45 Cb 0.73 -0.19 -0.04 0.00 -1.58 0.00 0.00 32.23 31.15 1djm h LYS 45 CO 0.06 0.97 0.35 -0.07 -1.08 0.00 0.00 179.45 179.68 1djm h LEU 46 N 1.15 1.02 0.00 2.94 -0.00 -0.29 -0.45 115.31 119.68 1djm h LEU 46 Ca 0.26 -0.13 0.00 0.00 -0.00 0.00 0.00 57.88 58.01 1djm h LEU 46 Cb 0.24 -0.26 0.00 0.00 -0.00 0.00 0.00 40.66 40.64 1djm h LEU 46 CO -0.02 0.88 0.00 0.00 -0.00 0.00 0.00 178.44 179.30 1djm n GLN 47 N -4.30 0.56 0.01 1.13 6.02 -0.62 -2.81 117.38 117.37 1djm n GLN 47 Ca 0.07 0.00 0.10 0.00 -0.01 0.00 0.00 57.00 57.16 1djm n GLN 47 Cb 0.15 -1.20 0.43 0.00 1.02 0.00 0.00 30.24 30.65 1djm n GLN 47 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1djm n ALA 48 N -0.70 1.93 0.00 -1.58 0.00 -0.18 -4.99 120.51 114.99 1djm n ALA 48 Ca 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.43 1djm n ALA 48 Cb 0.03 -1.33 0.00 0.00 0.00 0.00 0.00 19.45 18.14 1djm n ALA 48 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1djm n GLY 49 N 0.59 -0.09 2.53 0.00 0.00 -1.13 -5.03 105.19 102.07 1djm n GLY 49 Ca 0.05 -0.02 -0.29 0.00 0.00 0.00 0.00 46.02 45.77 1djm n GLY 49 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1djm s GLY 50 N 0.00 1.24 0.93 -0.02 0.00 -1.26 -5.03 107.32 103.17 1djm s GLY 50 Ca 0.00 -2.27 -0.11 0.00 0.00 0.00 0.00 44.72 42.33 1djm s GLY 50 CO 0.00 1.91 1.09 -0.19 0.00 0.00 0.00 173.10 175.91 1djm s TYR 51 N 0.55 2.13 -0.20 1.90 1.51 -1.26 -4.84 117.35 117.14 1djm s TYR 51 Ca 0.21 1.32 -0.09 0.00 -1.01 0.00 0.00 57.07 57.50 1djm s TYR 51 Cb -0.17 -3.17 -0.20 0.00 -0.11 0.00 0.00 41.96 38.31 1djm s TYR 51 CO -0.05 -2.60 0.08 0.41 -1.11 0.00 0.00 175.55 172.29 1djm n GLY 52 N -0.75 -0.56 2.99 0.71 0.00 -0.96 -4.92 105.19 101.70 1djm n GLY 52 Ca 0.07 -0.15 -0.13 0.00 0.00 0.00 0.00 46.02 45.81 1djm n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1djm s PHE 53 N -2.50 0.47 -0.45 1.61 0.40 -0.81 -4.38 117.98 112.32 1djm s PHE 53 Ca -0.29 -0.31 0.04 0.00 -0.60 0.00 0.00 56.93 55.76 1djm s PHE 53 Cb 0.08 -0.29 0.16 0.00 0.51 0.00 0.00 43.02 43.49 1djm s PHE 53 CO 0.65 -0.07 0.35 0.08 0.70 0.00 0.00 175.22 176.93 1djm s VAL 54 N -0.82 0.80 -0.13 -0.44 1.01 -1.14 -0.74 120.40 118.93 1djm s VAL 54 Ca -0.06 -2.81 -0.22 0.00 0.00 0.00 0.00 61.98 58.89 1djm s VAL 54 Cb -0.06 -1.55 -0.03 0.00 0.00 0.00 0.00 36.38 34.74 1djm s VAL 54 CO -0.00 -1.15 0.66 -0.63 0.00 0.00 0.00 175.10 173.98 1djm s ILE 55 N -0.06 5.04 0.01 2.22 1.01 -0.40 -1.97 121.20 127.05 1djm s ILE 55 Ca 0.29 1.32 0.01 0.00 0.00 0.00 0.00 60.65 62.27 1djm s ILE 55 Cb -0.02 -3.99 -0.01 0.00 0.01 0.00 0.00 42.46 38.45 1djm s ILE 55 CO -0.16 0.19 -0.05 -0.55 0.00 0.00 0.00 174.94 174.37 1djm s SER 56 N 0.95 0.59 0.93 3.58 0.15 -0.69 -0.98 113.70 118.23 1djm s SER 56 Ca 0.33 -0.28 -0.12 0.00 0.70 0.00 0.00 55.95 56.58 1djm s SER 56 Cb -0.17 -0.01 0.15 0.00 -1.71 0.00 0.00 66.02 64.28 1djm s SER 56 CO 0.14 -0.07 1.09 -0.62 1.20 0.00 0.00 173.24 174.98 1djm s ASP 57 N -0.74 3.23 0.03 5.45 -1.08 0.42 -0.76 116.67 123.22 1djm s ASP 57 Ca -0.04 1.36 -0.20 0.00 -0.52 0.00 0.00 52.55 53.15 1djm s ASP 57 Cb -0.05 -2.04 -0.17 0.00 -1.46 0.00 0.00 42.92 39.20 1djm s ASP 57 CO -0.00 -2.78 1.26 -0.25 0.52 0.00 0.00 175.17 173.92 1djm h TRP 58 N -1.65 0.49 -1.98 -5.34 2.91 -1.91 -3.34 115.95 105.14 1djm h TRP 58 Ca -0.51 -0.19 -0.50 0.00 1.13 0.00 0.00 58.89 58.82 1djm h TRP 58 Cb 1.30 -0.09 -0.06 0.00 -0.51 0.00 0.00 29.16 29.81 1djm h TRP 58 CO 0.38 0.89 1.21 1.21 -1.03 0.00 0.00 178.44 181.10 1djm s ASN 59 N -6.33 5.64 0.11 2.65 2.47 -1.26 -0.88 114.94 117.34 1djm s ASN 59 Ca -0.14 -0.11 0.05 0.00 0.42 0.00 0.00 52.86 53.08 1djm s ASN 59 Cb 0.05 -2.54 -0.04 0.00 -1.45 0.00 0.00 41.25 37.26 1djm s ASN 59 CO 0.77 -2.17 -0.12 -0.04 -3.72 0.00 0.00 177.10 171.83 1djm s MET 60 N 6.47 0.94 -0.00 0.43 -1.94 -1.26 -4.57 119.30 119.37 1djm s MET 60 Ca 0.55 -1.22 -0.21 0.00 -1.71 0.00 0.00 55.69 53.10 1djm s MET 60 Cb -0.10 -0.69 -0.22 0.00 2.01 0.00 0.00 34.83 35.83 1djm s MET 60 CO 0.15 0.12 1.12 -1.00 -0.01 0.00 0.00 175.02 175.40 1djm h PRO 61 N 3.47 0.37 0.00 2.03 0.13 -1.98 -3.39 132.00 132.62 1djm h PRO 61 Ca -0.38 -0.35 0.00 0.00 -0.87 0.00 0.00 66.00 64.39 1djm h PRO 61 Cb 1.19 0.09 0.00 0.00 0.13 0.00 0.00 31.00 32.41 1djm h PRO 61 CO 0.53 1.02 0.00 0.09 -0.23 0.00 0.00 178.00 179.41 1djm n ASN 62 N -4.32 0.00 -4.55 1.44 4.13 -1.26 -4.82 115.26 105.88 1djm n ASN 62 Ca -0.09 0.00 -0.40 0.00 1.68 0.00 0.00 54.58 55.76 1djm n ASN 62 Cb 0.59 0.00 -0.03 0.00 -1.54 0.00 0.00 39.78 38.80 1djm n ASN 62 CO 0.00 0.00 0.00 -0.32 0.28 0.00 0.00 177.26 177.22 1djm s MET 63 N 0.59 3.29 1.07 3.52 1.75 -1.26 -5.01 119.30 123.25 1djm s MET 63 Ca 0.00 -0.51 -0.12 0.00 -1.25 0.00 0.00 55.69 53.81 1djm s MET 63 Cb 0.00 -4.64 0.23 0.00 2.84 0.00 0.00 34.83 33.26 1djm s MET 63 CO 0.00 -2.24 1.06 0.16 -0.65 0.00 0.00 175.02 173.36 1djm s ASP 64 N 4.53 1.75 0.52 1.11 1.47 -1.26 -3.79 116.67 121.00 1djm s ASP 64 Ca 0.42 1.65 0.28 0.00 1.18 0.00 0.00 52.55 56.07 1djm s ASP 64 Cb -0.05 -2.32 1.40 0.00 -0.34 0.00 0.00 42.92 41.60 1djm s ASP 64 CO 0.06 -3.74 2.04 1.23 0.68 0.00 0.00 175.17 175.44 1djm h GLY 65 N -2.31 0.00 0.81 2.12 0.00 -1.14 0.91 103.07 103.46 1djm h GLY 65 Ca -0.56 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 46.60 1djm h GLY 65 CO 0.49 0.00 -0.70 -2.00 0.00 0.00 0.00 176.54 174.33 1djm h LEU 66 N 0.00 0.56 -0.81 3.11 7.12 -1.87 -1.50 115.31 121.91 1djm h LEU 66 Ca -0.00 -0.80 -0.01 0.00 0.13 0.00 0.00 57.88 57.19 1djm h LEU 66 Cb 0.40 -0.17 -0.04 0.00 -0.53 0.00 0.00 40.66 40.31 1djm h LEU 66 CO 0.02 1.29 0.46 -0.33 -0.13 0.00 0.00 178.44 179.75 1djm h GLU 67 N -0.11 1.13 -0.07 1.25 4.39 -1.75 0.15 114.58 119.57 1djm h GLU 67 Ca -0.10 -0.13 0.01 0.00 0.34 0.00 0.00 59.36 59.48 1djm h GLU 67 Cb 1.43 -0.22 -0.01 0.00 -0.10 0.00 0.00 28.75 29.85 1djm h GLU 67 CO 0.14 0.82 0.03 1.25 -1.16 0.00 0.00 179.01 180.09 1djm h LEU 68 N 1.13 0.03 0.09 1.33 5.85 -0.89 0.04 115.31 122.90 1djm h LEU 68 Ca 0.29 0.01 0.02 0.00 0.84 0.00 0.00 57.88 59.04 1djm h LEU 68 Cb 0.01 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.00 1djm h LEU 68 CO -0.05 0.03 -0.35 0.25 -0.34 0.00 0.00 178.44 177.99 1djm h LEU 69 N 0.06 -1.01 -0.92 2.25 5.85 -0.71 -0.26 115.31 120.57 1djm h LEU 69 Ca 0.03 0.12 -0.06 0.00 0.84 0.00 0.00 57.88 58.81 1djm h LEU 69 Cb 0.01 0.39 -0.03 0.00 0.37 0.00 0.00 40.66 41.40 1djm h LEU 69 CO -0.03 -0.43 0.14 0.11 -0.34 0.00 0.00 178.44 177.90 1djm h LYS 70 N -0.56 0.93 -0.23 1.25 1.57 -0.55 0.31 116.57 119.30 1djm h LYS 70 Ca 0.04 -0.21 0.03 0.00 -1.87 0.00 0.00 60.65 58.64 1djm h LYS 70 Cb 0.60 -0.13 -0.03 0.00 0.08 0.00 0.00 32.23 32.75 1djm h LYS 70 CO -0.22 0.84 0.02 1.15 -0.57 0.00 0.00 179.45 180.67 1djm h THR 71 N 0.89 0.86 -0.46 -0.16 2.02 -0.73 0.15 112.91 115.49 1djm h THR 71 Ca 0.19 -0.03 -0.07 0.00 0.77 0.00 0.00 66.41 67.27 1djm h THR 71 Cb 0.33 0.76 -0.02 0.00 -1.74 0.00 0.00 68.15 67.48 1djm h THR 71 CO 0.00 0.02 0.02 0.40 0.37 0.00 0.00 175.52 176.33 1djm h ILE 72 N 0.10 1.26 -0.44 3.11 2.04 -0.40 -2.21 117.51 120.97 1djm h ILE 72 Ca 0.11 -1.00 -0.08 0.00 1.00 0.00 0.00 64.86 64.88 1djm h ILE 72 Cb 0.12 1.01 -0.02 0.00 -0.74 0.00 0.00 36.82 37.19 1djm h ILE 72 CO -0.16 0.35 -0.07 -0.09 0.00 0.00 0.00 178.15 178.18 1djm h ARG 73 N 0.64 0.75 -0.10 2.37 1.12 0.04 -1.94 114.38 117.26 1djm h ARG 73 Ca 0.13 -0.23 0.00 0.00 -1.11 0.00 0.00 59.98 58.78 1djm h ARG 73 Cb 0.46 -0.07 0.00 0.00 -0.01 0.00 0.00 29.97 30.35 1djm h ARG 73 CO 0.02 0.81 0.00 0.00 -3.11 0.00 0.00 179.97 177.69 1djm n ALA 74 N -2.48 2.53 -1.47 2.80 0.00 0.50 -4.58 120.51 117.81 1djm n ALA 74 Ca 0.02 -0.55 -0.33 0.00 0.00 0.00 0.00 53.44 52.58 1djm n ALA 74 Cb 0.33 -1.07 0.05 0.00 0.00 0.00 0.00 19.45 18.77 1djm n ALA 74 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1djm s ASP 75 N -1.82 4.99 0.27 0.00 2.15 -0.83 -4.99 116.67 116.44 1djm s ASP 75 Ca 0.35 1.98 0.15 0.00 0.43 0.00 0.00 52.55 55.45 1djm s ASP 75 Cb 0.20 -2.55 0.06 0.00 -0.30 0.00 0.00 42.92 40.33 1djm s ASP 75 CO 0.31 -1.71 1.44 1.23 -0.17 0.00 0.00 175.17 176.27 1djm h GLY 76 N -0.16 0.00 0.00 2.66 0.00 -1.88 -3.36 103.07 100.33 1djm h GLY 76 Ca -0.46 0.00 -0.13 0.00 0.00 0.00 0.00 47.33 46.74 1djm h GLY 76 CO 0.54 0.00 -1.45 0.00 0.00 0.00 0.00 176.54 175.63 1djm n ALA 77 N -2.23 2.31 0.31 3.60 0.00 -1.26 -4.68 120.51 118.56 1djm n ALA 77 Ca 0.02 -0.32 0.11 0.00 0.00 0.00 0.00 53.44 53.24 1djm n ALA 77 Cb 0.74 0.38 0.49 0.00 0.00 0.00 0.00 19.45 21.06 1djm n ALA 77 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 1djm n MET 78 N -3.20 0.16 0.32 0.00 2.81 -1.26 -2.99 117.12 112.96 1djm n MET 78 Ca -0.15 0.48 0.20 0.00 -1.81 0.00 0.00 57.70 56.41 1djm n MET 78 Cb 0.62 -1.86 1.06 0.00 -0.71 0.00 0.00 33.22 32.33 1djm n MET 78 CO 0.00 0.00 0.00 0.66 1.51 0.00 0.00 175.97 178.14 1djm h SER 79 N 0.00 0.00 0.91 7.83 4.64 -1.51 -0.41 113.55 125.02 1djm h SER 79 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1djm h SER 79 Cb 0.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.32 1djm h SER 79 CO 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 175.96 1djm h ALA 80 N 1.81 1.00 -2.86 5.18 0.00 -1.84 -3.45 119.26 119.09 1djm h ALA 80 Ca 0.01 0.00 -0.53 0.00 0.00 0.00 0.00 54.91 54.39 1djm h ALA 80 Cb 0.22 0.00 0.11 0.00 0.00 0.00 0.00 17.79 18.12 1djm h ALA 80 CO -0.00 0.00 0.50 -0.51 0.00 0.00 0.00 179.25 179.24 1djm s LEU 81 N -4.97 3.73 -1.10 0.00 1.43 -0.16 -4.93 118.68 112.67 1djm s LEU 81 Ca 0.04 2.45 -0.22 0.00 -1.03 0.00 0.00 54.13 55.37 1djm s LEU 81 Cb 0.09 -4.51 0.05 0.00 0.03 0.00 0.00 46.19 41.85 1djm s LEU 81 CO 0.46 -1.53 1.58 -2.16 0.23 0.00 0.00 176.35 174.93 1djm s PRO 82 N -3.19 3.62 -0.72 1.29 0.04 -1.26 -4.88 135.00 129.90 1djm s PRO 82 Ca 0.75 -1.34 -0.27 0.00 0.04 0.00 0.00 61.00 60.18 1djm s PRO 82 Cb -0.32 -5.39 0.02 0.00 0.04 0.00 0.00 34.50 28.84 1djm s PRO 82 CO 0.36 -2.34 1.44 0.14 0.04 0.00 0.00 177.00 176.64 1djm s VAL 83 N 5.21 3.63 -0.34 -0.36 -7.23 -1.26 -2.90 120.40 117.14 1djm s VAL 83 Ca 0.50 0.30 -0.08 0.00 -1.81 0.00 0.00 61.98 60.90 1djm s VAL 83 Cb 0.01 -4.66 0.03 0.00 0.56 0.00 0.00 36.38 32.32 1djm s VAL 83 CO -0.03 -1.61 0.13 -0.22 -0.31 0.00 0.00 175.10 173.06 1djm s LEU 84 N 6.63 4.38 -0.06 1.32 2.96 -0.83 -0.89 118.68 132.18 1djm s LEU 84 Ca 0.44 -1.05 -0.30 0.00 -0.22 0.00 0.00 54.13 53.00 1djm s LEU 84 Cb -0.09 -1.91 -0.04 0.00 0.50 0.00 0.00 46.19 44.65 1djm s LEU 84 CO 0.15 -0.33 1.35 -0.04 -1.32 0.00 0.00 176.35 176.16 1djm s MET 85 N 1.46 4.27 -0.34 1.98 -1.94 -0.68 -1.70 119.30 122.35 1djm s MET 85 Ca -0.00 1.85 -0.01 0.00 -1.71 0.00 0.00 55.69 55.82 1djm s MET 85 Cb -0.19 -3.67 0.11 0.00 2.01 0.00 0.00 34.83 33.09 1djm s MET 85 CO 0.04 -0.61 0.15 0.08 -0.01 0.00 0.00 175.02 174.66 1djm s VAL 86 N 2.83 0.72 0.01 -6.03 1.01 0.06 -0.50 120.40 118.50 1djm s VAL 86 Ca 0.61 -1.56 0.00 0.00 0.00 0.00 0.00 61.98 61.03 1djm s VAL 86 Cb -0.28 -1.54 -0.00 0.00 0.00 0.00 0.00 36.38 34.56 1djm s VAL 86 CO 0.23 -0.77 0.01 1.07 0.00 0.00 0.00 175.10 175.63 1djm n THR 87 N 4.55 0.00 0.43 3.92 5.66 -0.65 -3.70 114.28 124.49 1djm n THR 87 Ca 0.01 -0.08 0.06 0.00 -3.05 0.00 0.00 64.05 60.99 1djm n THR 87 Cb 0.40 0.03 -0.07 0.00 -1.55 0.00 0.00 70.33 69.14 1djm n THR 87 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1djm n ALA 88 N -2.93 3.28 -2.68 1.79 0.00 -1.26 -0.65 120.51 118.05 1djm n ALA 88 Ca -0.00 -0.32 -0.43 0.00 0.00 0.00 0.00 53.44 52.69 1djm n ALA 88 Cb 0.02 -0.42 -0.05 0.00 0.00 0.00 0.00 19.45 19.01 1djm n ALA 88 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1djm s GLU 89 N -2.25 3.28 0.00 0.00 2.02 -1.26 -4.46 118.70 116.03 1djm s GLU 89 Ca 0.02 -0.40 0.14 0.00 0.02 0.00 0.00 54.97 54.76 1djm s GLU 89 Cb 0.08 -4.07 0.85 0.00 0.10 0.00 0.00 34.13 31.09 1djm s GLU 89 CO 0.48 -1.45 1.40 0.00 0.02 0.00 0.00 175.26 175.70 1djm n ALA 90 N 7.24 2.38 -1.59 5.21 0.00 -1.26 -4.89 120.51 127.60 1djm n ALA 90 Ca 0.00 -0.09 -0.49 0.00 0.00 0.00 0.00 53.44 52.86 1djm n ALA 90 Cb 0.47 -1.23 -0.06 0.00 0.00 0.00 0.00 19.45 18.63 1djm n ALA 90 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1djm n LYS 91 N -0.78 1.67 -0.21 0.00 4.81 -1.26 -4.85 118.16 117.55 1djm n LYS 91 Ca 0.11 0.55 -0.01 0.00 -0.87 0.00 0.00 58.31 58.09 1djm n LYS 91 Cb 0.05 -2.61 0.10 0.00 0.02 0.00 0.00 35.03 32.59 1djm n LYS 91 CO 0.00 0.00 0.00 -0.22 1.17 0.00 0.00 177.40 178.35 1djm h LYS 92 N 10.90 0.50 -0.91 1.64 3.64 -1.99 0.11 116.57 130.47 1djm h LYS 92 Ca -0.40 -0.03 0.21 0.00 -1.27 0.00 0.00 60.65 59.15 1djm h LYS 92 Cb 1.29 -0.11 -0.12 0.00 -0.41 0.00 0.00 32.23 32.88 1djm h LYS 92 CO 0.98 0.33 0.46 0.93 -2.27 0.00 0.00 179.45 179.88 1djm h GLU 93 N 0.52 0.50 -0.05 1.90 4.39 -1.99 0.16 114.58 120.01 1djm h GLU 93 Ca 0.30 -0.03 -0.19 0.00 0.34 0.00 0.00 59.36 59.78 1djm h GLU 93 Cb 0.29 -0.11 -0.01 0.00 -0.10 0.00 0.00 28.75 28.82 1djm h GLU 93 CO -0.24 0.33 -0.78 -0.91 -1.16 0.00 0.00 179.01 176.24 1djm h ASN 94 N 0.52 0.41 -0.12 1.42 -0.26 -1.20 -0.81 115.58 115.54 1djm h ASN 94 Ca 0.56 -0.29 0.00 0.00 -0.56 0.00 0.00 56.30 56.01 1djm h ASN 94 Cb 0.99 -0.12 -0.01 0.00 -1.06 0.00 0.00 38.32 38.11 1djm h ASN 94 CO -0.47 1.04 0.07 0.40 -1.06 0.00 0.00 177.43 177.42 1djm h ILE 95 N 0.22 1.02 -0.11 2.81 5.03 0.07 -0.81 117.51 125.74 1djm h ILE 95 Ca -0.04 -0.05 0.03 0.00 -0.12 0.00 0.00 64.86 64.68 1djm h ILE 95 Cb 1.37 0.86 -0.03 0.00 -3.03 0.00 0.00 36.82 35.99 1djm h ILE 95 CO 0.13 0.03 -0.05 0.40 -0.68 0.00 0.00 178.15 177.98 1djm h ILE 96 N 0.15 0.84 -0.55 -0.67 2.04 -0.56 -0.49 117.51 118.25 1djm h ILE 96 Ca 0.05 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.99 1djm h ILE 96 Cb -0.01 0.84 -0.07 0.00 -0.74 0.00 0.00 36.82 36.84 1djm h ILE 96 CO -0.02 0.00 0.19 0.00 0.00 0.00 0.00 178.15 178.32 1djm h ALA 97 N 1.07 0.69 -0.04 1.87 0.00 -1.01 0.16 119.26 122.00 1djm h ALA 97 Ca 0.06 0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1djm h ALA 97 Cb 0.13 0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 1djm h ALA 97 CO -0.13 -0.22 0.02 0.00 0.00 0.00 0.00 179.25 178.92 1djm h ALA 98 N 1.38 0.05 -0.61 0.00 0.00 -0.71 0.55 119.26 119.92 1djm h ALA 98 Ca 0.28 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.15 1djm h ALA 98 Cb 0.33 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.09 1djm h ALA 98 CO -0.29 -0.46 0.25 0.00 0.00 0.00 0.00 179.25 178.74 1djm h ALA 99 N 1.02 0.79 -0.15 0.00 0.00 -0.38 0.20 119.26 120.75 1djm h ALA 99 Ca 0.02 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 54.76 1djm h ALA 99 Cb 0.00 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 1djm h ALA 99 CO -0.01 0.41 0.09 1.96 0.00 0.00 0.00 179.25 181.70 1djm h GLN 100 N 0.85 0.21 -0.72 0.00 1.08 -0.55 -2.54 115.11 113.45 1djm h GLN 100 Ca 0.20 -0.02 -0.03 0.00 -1.45 0.00 0.00 58.65 57.35 1djm h GLN 100 Cb 0.20 -0.04 -0.03 0.00 -0.05 0.00 0.00 27.48 27.56 1djm h GLN 100 CO -0.02 0.20 0.31 0.00 -0.95 0.00 0.00 178.83 178.38 1djm h ALA 101 N 1.00 1.20 0.00 3.87 0.00 -0.81 -3.47 119.26 121.05 1djm h ALA 101 Ca 0.05 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1djm h ALA 101 Cb 0.05 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.55 1djm h ALA 101 CO -0.01 0.59 0.00 0.41 0.00 0.00 0.00 179.25 180.25 1djm n GLY 102 N -1.01 1.65 3.74 0.00 0.00 -0.22 -4.92 105.19 104.43 1djm n GLY 102 Ca 0.07 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.70 1djm n GLY 102 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1djm n ALA 103 N -0.36 1.64 0.42 4.61 0.00 0.55 -4.89 120.51 122.48 1djm n ALA 103 Ca 0.00 0.16 0.13 0.00 0.00 0.00 0.00 53.44 53.73 1djm n ALA 103 Cb 0.00 -2.36 0.48 0.00 0.00 0.00 0.00 19.45 17.57 1djm n ALA 103 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 1djm h SER 104 N 1.63 0.00 0.00 0.00 0.02 -1.36 -3.45 113.55 110.39 1djm h SER 104 Ca -0.51 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.44 1djm h SER 104 Cb 1.30 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.84 1djm h SER 104 CO 0.58 0.00 0.00 0.61 -1.14 0.00 0.00 176.83 176.88 1djm n GLY 105 N 0.43 0.23 2.86 -3.77 0.00 -1.25 -4.81 105.19 98.89 1djm n GLY 105 Ca 0.03 -1.00 -0.14 0.00 0.00 0.00 0.00 46.02 44.91 1djm n GLY 105 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1djm s TYR 106 N -2.00 0.18 0.03 1.61 6.14 -1.26 -1.69 117.35 120.36 1djm s TYR 106 Ca 0.00 -0.00 0.05 0.00 0.64 0.00 0.00 57.07 57.75 1djm s TYR 106 Cb 0.00 -0.19 -0.02 0.00 0.42 0.00 0.00 41.96 42.17 1djm s TYR 106 CO 0.00 -0.04 -0.14 0.08 0.64 0.00 0.00 175.55 176.09 1djm s VAL 107 N 0.34 1.06 -0.02 3.14 1.01 0.34 -4.98 120.40 121.30 1djm s VAL 107 Ca -0.03 -0.91 0.04 0.00 0.00 0.00 0.00 61.98 61.08 1djm s VAL 107 Cb -0.05 -0.96 -0.01 0.00 0.00 0.00 0.00 36.38 35.36 1djm s VAL 107 CO -0.01 0.04 -0.14 -0.69 0.00 0.00 0.00 175.10 174.30 1djm s VAL 108 N -0.76 1.14 0.30 2.92 1.01 -1.25 -1.63 120.40 122.12 1djm s VAL 108 Ca 0.02 -0.60 -0.28 0.00 0.00 0.00 0.00 61.98 61.11 1djm s VAL 108 Cb -0.07 -0.96 -0.13 0.00 0.00 0.00 0.00 36.38 35.21 1djm s VAL 108 CO 0.01 0.33 1.13 1.17 0.00 0.00 0.00 175.10 177.74 1djm n LYS 109 N 2.85 1.65 -2.40 2.72 4.81 0.18 -3.62 118.16 124.35 1djm n LYS 109 Ca -0.15 0.58 -0.41 0.00 -0.87 0.00 0.00 58.31 57.46 1djm n LYS 109 Cb 0.55 -2.04 -0.04 0.00 0.02 0.00 0.00 35.03 33.52 1djm n LYS 109 CO 0.00 0.00 0.00 -1.25 1.17 0.00 0.00 177.40 177.32 1djm s PRO 110 N -1.56 4.55 0.03 1.64 0.04 -1.26 -4.91 135.00 133.52 1djm s PRO 110 Ca 0.59 1.87 0.00 0.00 0.04 0.00 0.00 61.00 63.50 1djm s PRO 110 Cb -0.66 -3.20 -0.02 0.00 0.04 0.00 0.00 34.50 30.66 1djm s PRO 110 CO 0.60 0.04 -0.04 -0.59 0.04 0.00 0.00 177.00 177.05 1djm s PHE 111 N -0.66 0.38 0.12 0.56 -0.12 -1.24 -5.10 117.98 111.92 1djm s PHE 111 Ca 0.49 -0.57 -0.00 0.00 -0.05 0.00 0.00 56.93 56.79 1djm s PHE 111 Cb -0.33 -0.26 0.00 0.00 -0.63 0.00 0.00 43.02 41.81 1djm s PHE 111 CO 0.40 -0.18 0.16 0.25 -0.05 0.00 0.00 175.22 175.80 1djm n THR 112 N 1.43 0.00 -0.28 -4.49 -2.24 -1.26 -5.02 114.28 102.42 1djm n THR 112 Ca -0.23 -0.63 0.21 0.00 -2.27 0.00 0.00 64.05 61.14 1djm n THR 112 Cb 0.55 0.38 0.52 0.00 -2.10 0.00 0.00 70.33 69.68 1djm n THR 112 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1djm h ALA 113 N 1.62 2.25 0.00 6.98 0.00 -1.97 -0.08 119.26 128.05 1djm h ALA 113 Ca -0.09 0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1djm h ALA 113 Cb 0.41 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1djm h ALA 113 CO 0.13 -0.59 0.11 0.00 0.00 0.00 0.00 179.25 178.89 1djm h ALA 114 N 1.60 1.10 0.00 0.00 0.00 -1.98 -1.46 119.26 118.52 1djm h ALA 114 Ca 0.53 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.40 1djm h ALA 114 Cb 1.36 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.14 1djm h ALA 114 CO -0.22 -0.10 -1.31 -2.37 0.00 0.00 0.00 179.25 175.24 1djm n THR 115 N -2.93 0.13 0.03 0.00 5.66 -0.16 -4.39 114.28 112.61 1djm n THR 115 Ca -0.03 -0.17 -0.11 0.00 -3.05 0.00 0.00 64.05 60.69 1djm n THR 115 Cb 0.17 -0.05 -0.05 0.00 -1.55 0.00 0.00 70.33 68.85 1djm n THR 115 CO 0.00 0.00 0.00 0.25 -3.05 0.00 0.00 175.07 172.27 1djm h LEU 116 N 0.00 -0.16 -0.45 1.09 7.12 -0.52 -1.73 115.31 120.66 1djm h LEU 116 Ca -0.05 0.03 0.07 0.00 0.13 0.00 0.00 57.88 58.06 1djm h LEU 116 Cb 0.64 0.08 -0.06 0.00 -0.53 0.00 0.00 40.66 40.79 1djm h LEU 116 CO 0.00 -0.07 0.12 1.05 -0.13 0.00 0.00 178.44 179.41 1djm h GLU 117 N -0.07 0.26 0.27 1.25 -0.00 -1.55 -1.46 114.58 113.28 1djm h GLU 117 Ca 0.04 -0.02 -0.01 0.00 -0.00 0.00 0.00 59.36 59.37 1djm h GLU 117 Cb 0.12 -0.06 0.00 0.00 -0.00 0.00 0.00 28.75 28.82 1djm h GLU 117 CO -0.09 0.18 -0.13 1.49 -0.00 0.00 0.00 179.01 180.46 1djm h GLU 118 N 0.27 -0.35 -0.16 1.06 4.81 -1.70 -0.41 114.58 118.11 1djm h GLU 118 Ca 0.22 0.02 -0.10 0.00 -0.13 0.00 0.00 59.36 59.37 1djm h GLU 118 Cb 0.25 0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.70 1djm h GLU 118 CO -0.26 -0.19 -0.33 0.87 -0.73 0.00 0.00 179.01 178.37 1djm h LYS 119 N -0.42 0.32 0.67 1.92 1.79 -1.16 0.33 116.57 120.02 1djm h LYS 119 Ca -0.04 -0.13 -0.03 0.00 -2.18 0.00 0.00 60.65 58.27 1djm h LYS 119 Cb 0.32 -0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 30.95 1djm h LYS 119 CO 0.06 0.62 -0.40 -0.07 -1.08 0.00 0.00 179.45 178.58 1djm h LEU 120 N 0.28 -1.01 -1.01 2.94 3.38 -0.96 -1.11 115.31 117.81 1djm h LEU 120 Ca 0.03 0.06 0.07 0.00 0.09 0.00 0.00 57.88 58.13 1djm h LEU 120 Cb 0.73 0.29 -0.07 0.00 0.09 0.00 0.00 40.66 41.70 1djm h LEU 120 CO 0.06 -0.63 0.65 -1.13 0.09 0.00 0.00 178.44 177.47 1djm h ASN 121 N -1.01 1.03 0.27 -0.43 -1.24 -0.87 0.10 115.58 113.43 1djm h ASN 121 Ca -0.08 0.01 0.01 0.00 0.71 0.00 0.00 56.30 56.95 1djm h ASN 121 Cb 0.81 -0.20 -0.03 0.00 0.73 0.00 0.00 38.32 39.63 1djm h ASN 121 CO 0.09 0.64 -0.35 0.50 -1.29 0.00 0.00 177.43 177.02 1djm h LYS 122 N 1.16 -0.65 0.00 6.67 3.64 -0.73 -1.20 116.57 125.45 1djm h LYS 122 Ca 0.44 0.04 -0.10 0.00 -1.27 0.00 0.00 60.65 59.77 1djm h LYS 122 Cb 0.21 0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.16 1djm h LYS 122 CO -0.19 -0.44 -0.47 -0.84 -2.27 0.00 0.00 179.45 175.25 1djm h ILE 123 N -0.68 0.95 -0.05 2.00 3.07 -0.72 0.18 117.51 122.27 1djm h ILE 123 Ca -0.01 -1.92 0.04 0.00 1.55 0.00 0.00 64.86 64.53 1djm h ILE 123 Cb 0.64 2.17 -0.05 0.00 -0.27 0.00 0.00 36.82 39.32 1djm h ILE 123 CO -0.11 0.46 -0.23 -0.26 -1.05 0.00 0.00 178.15 176.95 1djm h PHE 124 N 0.00 -0.62 0.09 0.16 0.04 -0.61 -1.60 116.94 114.40 1djm h PHE 124 Ca -0.00 0.02 -0.19 0.00 2.80 0.00 0.00 57.97 60.60 1djm h PHE 124 Cb 1.13 0.28 0.02 0.00 2.20 0.00 0.00 35.95 39.59 1djm h PHE 124 CO 0.00 -0.32 -0.81 0.93 -0.60 0.00 0.00 178.31 177.52 1djm h GLU 125 N -0.34 0.38 0.25 1.51 4.39 -1.07 -2.45 114.58 117.25 1djm h GLU 125 Ca 0.08 -0.54 -0.01 0.00 0.34 0.00 0.00 59.36 59.23 1djm h GLU 125 Cb 0.45 0.18 0.00 0.00 -0.10 0.00 0.00 28.75 29.28 1djm h GLU 125 CO -0.24 1.22 -0.12 -0.22 -1.16 0.00 0.00 179.01 178.48 1djm h LYS 126 N -0.19 -0.32 -0.17 2.33 3.64 -0.64 -3.35 116.57 117.86 1djm h LYS 126 Ca -0.13 0.02 -0.13 0.00 -1.27 0.00 0.00 60.65 59.14 1djm h LYS 126 Cb 1.57 0.07 0.00 0.00 -0.41 0.00 0.00 32.23 33.47 1djm h LYS 126 CO 0.15 -0.22 -0.42 -0.07 -2.27 0.00 0.00 179.45 176.63 1djm h LEU 127 N -0.89 0.66 0.00 5.20 3.38 -1.57 -3.48 115.31 118.62 1djm h LEU 127 Ca -0.03 -0.57 0.00 0.00 0.09 0.00 0.00 57.88 57.36 1djm h LEU 127 Cb 0.26 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.81 1djm h LEU 127 CO 0.06 1.12 0.00 0.61 0.09 0.00 0.00 178.44 180.31 1djm n GLY 128 N 0.49 1.75 0.00 0.83 0.00 -0.96 -5.06 105.19 102.25 1djm n GLY 128 Ca -0.06 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.09 1djm n GLY 128 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35