#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 3.12 -0.15 3.04 0.00 -1.26 -4.96 121.76 121.55 1djm s ALA 2 Ca 0.00 -2.68 0.15 0.00 0.00 0.00 0.00 51.96 49.43 1djm s ALA 2 Cb 0.00 -2.25 0.39 0.00 0.00 0.00 0.00 23.12 21.26 1djm s ALA 2 CO 0.00 -1.81 1.19 -0.25 0.00 0.00 0.00 175.76 174.89 1djm n ASP 3 N 4.22 1.55 -3.23 0.00 8.00 -1.26 -4.88 116.55 120.95 1djm n ASP 3 Ca 0.02 -3.32 -0.24 0.00 0.71 0.00 0.00 54.79 51.95 1djm n ASP 3 Cb 0.40 -0.46 -0.02 0.00 -0.02 0.00 0.00 41.12 41.03 1djm n ASP 3 CO 0.00 0.00 0.00 2.29 -0.39 0.00 0.00 177.20 179.10 1djm n LYS 4 N -0.75 1.83 -0.26 -1.24 0.00 -1.26 -2.49 118.16 114.00 1djm n LYS 4 Ca 0.15 -1.44 -0.00 0.00 -0.00 0.00 0.00 58.31 57.01 1djm n LYS 4 Cb 0.79 -2.49 -0.00 0.00 -0.00 0.00 0.00 35.03 33.33 1djm n LYS 4 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.40 176.55 1djm n GLU 5 N 4.72 0.00 -1.52 -1.58 0.28 -1.26 -4.90 120.64 116.38 1djm n GLU 5 Ca 0.42 -0.02 -0.60 0.00 -0.16 0.00 0.00 57.16 56.79 1djm n GLU 5 Cb 0.16 0.23 -0.10 0.00 1.43 0.00 0.00 31.44 33.17 1djm n GLU 5 CO 0.00 0.00 0.00 -0.11 -0.16 0.00 0.00 177.13 176.86 1djm n LEU 6 N 0.00 1.45 -4.68 -1.84 0.00 -1.04 -4.81 117.00 106.08 1djm n LEU 6 Ca -0.01 0.87 -0.42 0.00 0.00 0.00 0.00 56.01 56.45 1djm n LEU 6 Cb 0.14 -1.00 -0.03 0.00 0.00 0.00 0.00 43.42 42.53 1djm n LEU 6 CO -0.00 -0.71 1.21 -0.75 0.00 0.00 0.00 177.39 177.14 1djm s LYS 7 N 4.65 4.24 0.39 1.96 2.20 -1.26 -4.64 119.74 127.28 1djm s LYS 7 Ca 1.09 2.05 -0.02 0.00 -0.36 0.00 0.00 55.97 58.73 1djm s LYS 7 Cb -1.31 -3.71 -0.04 0.00 -1.51 0.00 0.00 37.83 31.27 1djm s LYS 7 CO 0.68 -0.68 0.64 -0.06 -0.36 0.00 0.00 175.35 175.57 1djm s PHE 8 N 2.98 3.52 -0.04 4.03 0.40 -0.60 -1.11 117.98 127.16 1djm s PHE 8 Ca 0.67 0.57 0.06 0.00 -0.60 0.00 0.00 56.93 57.63 1djm s PHE 8 Cb -0.32 -2.08 -0.01 0.00 0.51 0.00 0.00 43.02 41.11 1djm s PHE 8 CO 0.27 -0.03 -0.23 -1.17 0.70 0.00 0.00 175.22 174.75 1djm s LEU 9 N -4.39 2.03 -0.15 -0.37 2.96 -0.55 -0.45 118.68 117.77 1djm s LEU 9 Ca 0.43 -0.46 -0.02 0.00 -0.22 0.00 0.00 54.13 53.87 1djm s LEU 9 Cb -0.10 -1.25 0.05 0.00 0.50 0.00 0.00 46.19 45.38 1djm s LEU 9 CO 0.39 0.25 0.01 -0.69 -1.32 0.00 0.00 176.35 174.99 1djm s VAL 10 N -0.28 0.53 -0.53 1.68 1.01 0.33 -0.32 120.40 122.83 1djm s VAL 10 Ca 0.01 -0.32 0.06 0.00 0.00 0.00 0.00 61.98 61.73 1djm s VAL 10 Cb -0.12 -0.88 0.23 0.00 0.00 0.00 0.00 36.38 35.61 1djm s VAL 10 CO 0.02 -0.01 0.57 0.52 0.00 0.00 0.00 175.10 176.20 1djm n VAL 11 N 5.07 0.70 -1.90 2.92 0.31 -0.36 -4.04 118.33 121.04 1djm n VAL 11 Ca -0.09 -4.50 -0.30 0.00 -0.01 0.00 0.00 64.34 59.44 1djm n VAL 11 Cb 0.48 -2.00 0.06 0.00 -0.91 0.00 0.00 33.84 31.47 1djm n VAL 11 CO 0.00 0.00 0.00 -1.81 -1.32 0.00 0.00 176.83 173.70 1djm s ASP 12 N -1.52 5.22 0.00 4.52 1.11 -1.26 -1.43 116.67 123.31 1djm s ASP 12 Ca 0.35 1.04 0.29 0.00 0.18 0.00 0.00 52.55 54.41 1djm s ASP 12 Cb 0.11 -1.77 1.23 0.00 1.07 0.00 0.00 42.92 43.56 1djm s ASP 12 CO -0.10 -1.47 1.91 -0.67 1.18 0.00 0.00 175.17 176.03 1djm n ASP 13 N -3.08 0.03 -3.76 0.27 2.03 -1.26 -4.74 116.55 106.04 1djm n ASP 13 Ca 0.07 0.42 -0.28 0.00 0.52 0.00 0.00 54.79 55.51 1djm n ASP 13 Cb 0.58 -0.45 -0.16 0.00 -0.72 0.00 0.00 41.12 40.37 1djm n ASP 13 CO 0.00 0.00 0.00 0.12 -1.92 0.00 0.00 177.20 175.40 1djm s PHE 14 N -2.97 1.33 0.24 -0.67 5.36 -1.26 -5.04 117.98 114.98 1djm s PHE 14 Ca 0.15 -1.16 -0.05 0.00 -0.96 0.00 0.00 56.93 54.91 1djm s PHE 14 Cb 0.19 -1.24 0.45 0.00 -0.34 0.00 0.00 43.02 42.08 1djm s PHE 14 CO 0.53 -0.69 1.69 0.77 -1.46 0.00 0.00 175.22 176.06 1djm h SER 15 N 8.18 0.05 -0.93 6.13 0.02 -2.03 0.14 113.55 125.11 1djm h SER 15 Ca -0.16 0.14 0.18 0.00 -0.84 0.00 0.00 61.79 61.11 1djm h SER 15 Cb 1.09 0.18 -0.08 0.00 0.14 0.00 0.00 62.40 63.73 1djm h SER 15 CO 0.38 -0.01 0.60 0.74 -1.14 0.00 0.00 176.83 177.39 1djm h THR 16 N 0.29 0.73 -0.62 -2.27 2.02 -1.99 -0.44 112.91 110.63 1djm h THR 16 Ca 0.41 -0.20 0.08 0.00 0.77 0.00 0.00 66.41 67.47 1djm h THR 16 Cb 0.68 0.10 -0.04 0.00 -1.74 0.00 0.00 68.15 67.16 1djm h THR 16 CO -0.49 0.11 0.41 -0.03 0.37 0.00 0.00 175.52 175.89 1djm h MET 17 N 0.58 0.53 -0.60 6.66 4.05 -1.15 -0.96 114.93 124.04 1djm h MET 17 Ca 0.49 -0.03 -0.03 0.00 -0.28 0.00 0.00 59.70 59.85 1djm h MET 17 Cb 0.98 -0.12 -0.03 0.00 -0.80 0.00 0.00 31.60 31.63 1djm h MET 17 CO -0.23 0.35 0.26 -0.09 0.23 0.00 0.00 176.91 177.43 1djm h ARG 18 N 0.54 0.88 0.35 0.39 1.12 -1.15 0.13 114.38 116.64 1djm h ARG 18 Ca 0.28 -0.14 -0.02 0.00 -1.11 0.00 0.00 59.98 58.98 1djm h ARG 18 Cb 0.38 -0.15 0.00 0.00 -0.01 0.00 0.00 29.97 30.19 1djm h ARG 18 CO -0.08 0.73 -0.17 0.00 -3.11 0.00 0.00 179.97 177.34 1djm h ARG 19 N 0.82 -0.45 0.05 0.20 -0.00 -1.26 -0.09 114.38 113.65 1djm h ARG 19 Ca 0.20 0.03 0.01 0.00 -0.50 0.00 0.00 59.98 59.72 1djm h ARG 19 Cb 0.16 0.10 -0.03 0.00 0.00 0.00 0.00 29.97 30.20 1djm h ARG 19 CO -0.02 -0.20 -0.36 0.82 0.00 0.00 0.00 179.97 180.22 1djm h ILE 20 N -0.64 0.00 -0.26 2.04 5.03 -1.21 -1.20 117.51 121.27 1djm h ILE 20 Ca -0.05 0.00 0.06 0.00 -0.12 0.00 0.00 64.86 64.75 1djm h ILE 20 Cb 0.46 0.00 -0.07 0.00 -3.03 0.00 0.00 36.82 34.19 1djm h ILE 20 CO 0.08 0.00 -0.18 0.58 -0.68 0.00 0.00 178.15 177.95 1djm h VAL 21 N -0.48 0.51 -0.92 1.67 2.07 -0.69 -0.34 116.25 118.07 1djm h VAL 21 Ca 0.00 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.56 1djm h VAL 21 Cb 0.50 0.51 -0.05 0.00 -1.52 0.00 0.00 31.29 30.72 1djm h VAL 21 CO -0.21 0.00 0.60 -0.09 0.02 0.00 0.00 177.57 177.88 1djm h ARG 22 N -0.16 1.12 0.25 1.57 1.12 -0.86 0.79 114.38 118.20 1djm h ARG 22 Ca 0.14 -0.07 -0.01 0.00 -1.11 0.00 0.00 59.98 58.93 1djm h ARG 22 Cb 0.38 -0.25 0.00 0.00 -0.01 0.00 0.00 29.97 30.09 1djm h ARG 22 CO -0.35 0.74 -0.12 -0.91 -3.11 0.00 0.00 179.97 176.22 1djm h ASN 23 N 1.15 -0.28 -0.76 -3.80 2.35 -0.42 -1.87 115.58 111.94 1djm h ASN 23 Ca 0.37 -0.19 0.09 0.00 -0.55 0.00 0.00 56.30 56.02 1djm h ASN 23 Cb 0.02 0.07 -0.05 0.00 0.05 0.00 0.00 38.32 38.41 1djm h ASN 23 CO -0.12 0.05 0.50 -0.07 -1.65 0.00 0.00 177.43 176.14 1djm h LEU 24 N -0.64 0.63 0.22 1.61 3.38 -0.79 -1.64 115.31 118.08 1djm h LEU 24 Ca -0.03 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.94 1djm h LEU 24 Cb 0.45 -0.12 -0.00 0.00 0.09 0.00 0.00 40.66 41.08 1djm h LEU 24 CO 0.06 0.38 -0.14 -0.07 0.09 0.00 0.00 178.44 178.76 1djm h LEU 25 N 0.70 -0.37 -2.13 1.67 3.38 -0.79 -3.27 115.31 114.51 1djm h LEU 25 Ca 0.35 0.02 0.06 0.00 0.09 0.00 0.00 57.88 58.40 1djm h LEU 25 Cb 0.42 0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.27 1djm h LEU 25 CO -0.13 -0.21 0.18 0.07 0.09 0.00 0.00 178.44 178.44 1djm h LYS 26 N -0.34 0.00 -0.01 1.13 2.10 -0.54 0.33 116.57 119.25 1djm h LYS 26 Ca -0.03 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.62 1djm h LYS 26 Cb 0.28 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.61 1djm h LYS 26 CO 0.02 0.00 0.10 0.93 -2.00 0.00 0.00 179.45 178.50 1djm h GLU 27 N 0.00 0.00 0.00 0.07 4.39 -1.38 -2.74 114.58 114.92 1djm h GLU 27 Ca 0.10 0.00 -0.21 0.00 0.34 0.00 0.00 59.36 59.59 1djm h GLU 27 Cb 0.45 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.06 1djm h GLU 27 CO -0.00 0.00 -1.80 1.28 -1.16 0.00 0.00 179.01 177.32 1djm n LEU 28 N -3.11 1.70 0.00 1.33 4.77 0.95 -5.12 117.00 117.52 1djm n LEU 28 Ca -0.02 -0.04 0.00 0.00 -0.03 0.00 0.00 56.01 55.91 1djm n LEU 28 Cb 0.17 -0.17 0.00 0.00 -2.33 0.00 0.00 43.42 41.09 1djm n LEU 28 CO 0.19 0.54 0.00 0.61 -1.33 0.00 0.00 177.39 177.41 1djm n GLY 29 N 2.59 0.23 2.56 -0.72 0.00 0.10 -5.13 105.19 104.82 1djm n GLY 29 Ca -0.23 -1.44 0.14 0.00 0.00 0.00 0.00 46.02 44.50 1djm n GLY 29 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1djm n PHE 30 N -1.26 -3.14 -3.49 1.61 3.72 -1.26 -2.90 117.46 110.74 1djm n PHE 30 Ca 0.00 1.27 0.00 0.00 -0.05 0.00 0.00 57.45 58.67 1djm n PHE 30 Cb 0.00 -2.29 0.00 0.00 -0.94 0.00 0.00 39.48 36.25 1djm n PHE 30 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 176.76 176.98 1djm n ASN 31 N -3.63 0.00 -3.66 4.37 6.94 -1.26 -4.20 115.26 113.82 1djm n ASN 31 Ca 0.01 0.00 -0.22 0.00 -0.02 0.00 0.00 54.58 54.34 1djm n ASN 31 Cb 0.46 0.00 0.05 0.00 -2.36 0.00 0.00 39.78 37.94 1djm n ASN 31 CO 0.00 0.00 0.00 0.59 -1.03 0.00 0.00 177.26 176.82 1djm n ASN 32 N 1.16 -2.82 -4.78 0.53 4.13 -1.26 -4.28 115.26 107.93 1djm n ASN 32 Ca 0.00 -0.72 -0.35 0.00 1.68 0.00 0.00 54.58 55.18 1djm n ASN 32 Cb 0.00 -4.42 -0.01 0.00 -1.54 0.00 0.00 39.78 33.81 1djm n ASN 32 CO 0.00 0.00 0.00 0.68 0.28 0.00 0.00 177.26 178.22 1djm s VAL 33 N -3.47 3.39 0.40 2.41 -7.23 -1.26 -1.55 120.40 113.08 1djm s VAL 33 Ca 0.21 0.90 0.04 0.00 -1.81 0.00 0.00 61.98 61.33 1djm s VAL 33 Cb -0.10 -3.39 -0.05 0.00 0.56 0.00 0.00 36.38 33.40 1djm s VAL 33 CO 0.78 -0.15 0.04 -1.61 -0.31 0.00 0.00 175.10 173.86 1djm s GLU 34 N -3.13 1.90 0.37 4.82 8.01 0.40 -4.84 118.70 126.24 1djm s GLU 34 Ca 0.69 -2.12 0.04 0.00 0.01 0.00 0.00 54.97 53.59 1djm s GLU 34 Cb -0.22 -1.19 -0.03 0.00 -4.31 0.00 0.00 34.13 28.38 1djm s GLU 34 CO 0.26 -0.23 0.14 -1.21 0.01 0.00 0.00 175.26 174.22 1djm s GLU 35 N -3.80 1.83 0.26 1.61 8.01 -1.26 -0.51 118.70 124.84 1djm s GLU 35 Ca 0.27 -2.09 0.02 0.00 0.01 0.00 0.00 54.97 53.18 1djm s GLU 35 Cb 0.07 -0.46 -0.05 0.00 -4.31 0.00 0.00 34.13 29.37 1djm s GLU 35 CO 0.13 -0.46 0.08 0.00 0.01 0.00 0.00 175.26 175.03 1djm s ALA 36 N -3.31 1.81 0.23 5.21 0.00 -1.26 -4.91 121.76 119.53 1djm s ALA 36 Ca 0.28 -1.89 0.05 0.00 0.00 0.00 0.00 51.96 50.41 1djm s ALA 36 Cb 0.04 0.96 0.22 0.00 0.00 0.00 0.00 23.12 24.33 1djm s ALA 36 CO 0.16 -0.43 1.53 1.05 0.00 0.00 0.00 175.76 178.08 1djm h GLU 37 N 2.36 0.18 -2.17 0.00 4.11 -1.96 -3.46 114.58 113.63 1djm h GLU 37 Ca -0.39 -0.14 0.23 0.00 0.07 0.00 0.00 59.36 59.14 1djm h GLU 37 Cb 1.24 0.03 -0.07 0.00 0.50 0.00 0.00 28.75 30.45 1djm h GLU 37 CO 0.62 0.77 0.67 0.16 0.07 0.00 0.00 179.01 181.31 1djm s ASP 38 N -6.89 -0.05 0.37 3.06 1.47 -1.26 -5.04 116.67 108.33 1djm s ASP 38 Ca -0.03 -0.41 0.08 0.00 1.18 0.00 0.00 52.55 53.37 1djm s ASP 38 Cb 0.12 0.36 0.80 0.00 -0.34 0.00 0.00 42.92 43.86 1djm s ASP 38 CO 0.80 -0.70 1.94 1.23 0.68 0.00 0.00 175.17 179.12 1djm h GLY 39 N 2.00 0.95 1.03 2.12 0.00 -1.88 0.14 103.07 107.43 1djm h GLY 39 Ca -0.27 -0.28 -0.04 0.00 0.00 0.00 0.00 47.33 46.74 1djm h GLY 39 CO 0.31 0.18 0.31 -2.08 0.00 0.00 0.00 176.54 175.26 1djm h VAL 40 N 0.69 1.25 -0.14 4.60 2.07 -1.98 -1.17 116.25 121.58 1djm h VAL 40 Ca 0.34 -0.78 -0.15 0.00 0.82 0.00 0.00 66.70 66.92 1djm h VAL 40 Cb 0.40 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 30.52 1djm h VAL 40 CO -0.12 0.32 -0.56 -0.78 0.02 0.00 0.00 177.57 176.45 1djm h ASP 41 N 1.08 0.48 0.04 0.57 3.58 -1.77 -3.30 116.42 117.08 1djm h ASP 41 Ca 0.25 -0.26 0.02 0.00 0.42 0.00 0.00 57.03 57.46 1djm h ASP 41 Cb 0.20 -0.14 -0.03 0.00 1.72 0.00 0.00 39.33 41.09 1djm h ASP 41 CO -0.02 0.94 -0.14 0.00 -2.88 0.00 0.00 179.24 177.13 1djm h ALA 42 N 1.07 -0.19 -0.84 -0.78 0.00 0.43 -0.08 119.26 118.87 1djm h ALA 42 Ca 0.00 -0.00 0.14 0.00 0.00 0.00 0.00 54.91 55.05 1djm h ALA 42 Cb 1.08 0.24 -0.09 0.00 0.00 0.00 0.00 17.79 19.02 1djm h ALA 42 CO 0.10 -0.64 0.43 1.25 0.00 0.00 0.00 179.25 180.39 1djm h LEU 43 N -0.25 0.53 -1.11 0.00 5.85 -1.46 -0.35 115.31 118.51 1djm h LEU 43 Ca 0.04 0.09 -0.09 0.00 0.84 0.00 0.00 57.88 58.76 1djm h LEU 43 Cb 0.30 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.32 1djm h LEU 43 CO -0.11 0.23 -0.41 -1.13 -0.34 0.00 0.00 178.44 176.67 1djm h ASN 44 N 0.63 0.00 0.30 1.25 -0.73 -1.27 -1.80 115.58 113.95 1djm h ASN 44 Ca 0.45 0.00 -0.01 0.00 1.87 0.00 0.00 56.30 58.61 1djm h ASN 44 Cb 0.63 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.22 1djm h ASN 44 CO -0.35 0.41 -0.14 0.11 -0.37 0.00 0.00 177.43 177.09 1djm h LYS 45 N 0.00 -0.39 -0.00 6.67 1.79 0.60 -3.32 116.57 121.91 1djm h LYS 45 Ca -0.00 0.03 0.03 0.00 -2.18 0.00 0.00 60.65 58.53 1djm h LYS 45 Cb 0.80 0.09 -0.05 0.00 -1.58 0.00 0.00 32.23 31.49 1djm h LYS 45 CO 0.05 -0.20 -0.29 -0.07 -1.08 0.00 0.00 179.45 177.86 1djm h LEU 46 N -0.48 -0.87 -0.19 2.94 3.38 -0.54 -1.70 115.31 117.85 1djm h LEU 46 Ca -0.04 0.12 0.00 0.00 0.09 0.00 0.00 57.88 58.04 1djm h LEU 46 Cb 0.36 0.35 0.00 0.00 0.09 0.00 0.00 40.66 41.47 1djm h LEU 46 CO 0.07 -0.36 0.00 0.00 0.09 0.00 0.00 178.44 178.24 1djm n GLN 47 N -5.40 0.42 -0.38 1.13 6.02 -0.75 -1.18 117.38 117.25 1djm n GLN 47 Ca -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 57.00 56.93 1djm n GLN 47 Cb 0.31 -1.04 0.12 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 h ALA 48 N 1.76 1.29 -3.29 -1.58 0.00 -1.40 -3.49 119.26 112.55 1djm h ALA 48 Ca 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1djm h ALA 48 Cb 0.04 -0.40 0.00 0.00 0.00 0.00 0.00 17.79 17.43 1djm h ALA 48 CO 0.00 0.65 -0.13 0.41 0.00 0.00 0.00 179.25 180.18 1djm n GLY 49 N -1.38 -2.74 0.00 0.00 0.00 -0.33 -4.99 105.19 95.76 1djm n GLY 49 Ca 0.12 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1djm n GLY 49 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1djm n GLY 50 N 0.02 0.39 3.66 -0.02 0.00 -1.26 -5.13 105.19 102.85 1djm n GLY 50 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1djm n GLY 50 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1djm n TYR 51 N 0.00 1.87 0.02 1.61 4.01 -1.26 -4.42 117.16 118.98 1djm n TYR 51 Ca 0.00 0.57 0.01 0.00 -0.16 0.00 0.00 57.90 58.32 1djm n TYR 51 Cb 0.00 -2.34 -0.01 0.00 -0.31 0.00 0.00 39.34 36.67 1djm n TYR 51 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1djm n GLY 52 N 0.93 0.08 3.26 2.72 0.00 -0.27 -4.95 105.19 106.96 1djm n GLY 52 Ca 0.07 -0.05 -0.13 0.00 0.00 0.00 0.00 46.02 45.90 1djm n GLY 52 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1djm s PHE 53 N -1.96 -0.26 -0.06 1.61 2.19 -1.22 -4.60 117.98 113.68 1djm s PHE 53 Ca -0.00 0.48 0.01 0.00 0.33 0.00 0.00 56.93 57.75 1djm s PHE 53 Cb 0.01 0.12 0.02 0.00 -1.31 0.00 0.00 43.02 41.86 1djm s PHE 53 CO 0.08 -0.35 -0.07 0.08 1.83 0.00 0.00 175.22 176.79 1djm s VAL 54 N -0.95 0.79 -0.04 3.12 1.01 -0.83 -1.48 120.40 122.03 1djm s VAL 54 Ca -0.10 -0.25 0.02 0.00 0.00 0.00 0.00 61.98 61.64 1djm s VAL 54 Cb -0.04 -0.78 0.01 0.00 0.00 0.00 0.00 36.38 35.57 1djm s VAL 54 CO 0.04 0.29 -0.08 -0.63 0.00 0.00 0.00 175.10 174.72 1djm s ILE 55 N 0.97 0.72 0.13 2.22 1.01 0.57 -0.61 121.20 126.21 1djm s ILE 55 Ca -0.10 -0.28 -0.14 0.00 0.00 0.00 0.00 60.65 60.14 1djm s ILE 55 Cb -0.15 -0.68 0.02 0.00 0.01 0.00 0.00 42.46 41.66 1djm s ILE 55 CO 0.00 0.25 0.36 -0.94 0.00 0.00 0.00 174.94 174.61 1djm s SER 56 N 0.55 -0.13 0.99 3.58 1.04 -0.66 -1.22 113.70 117.86 1djm s SER 56 Ca -0.09 -0.47 -0.12 0.00 0.48 0.00 0.00 55.95 55.75 1djm s SER 56 Cb -0.12 0.45 0.19 0.00 0.10 0.00 0.00 66.02 66.64 1djm s SER 56 CO 0.01 -0.86 1.10 -0.62 0.98 0.00 0.00 173.24 173.86 1djm s ASP 57 N -2.84 2.68 -0.11 7.02 -1.08 -0.51 -0.86 116.67 120.96 1djm s ASP 57 Ca 0.06 1.12 -0.07 0.00 -0.52 0.00 0.00 52.55 53.14 1djm s ASP 57 Cb 0.02 -1.77 -0.06 0.00 -1.46 0.00 0.00 42.92 39.66 1djm s ASP 57 CO -0.09 -3.09 0.17 -0.25 0.52 0.00 0.00 175.17 172.43 1djm h TRP 58 N -1.86 0.00 -3.43 -5.34 2.91 -1.92 -3.29 115.95 103.01 1djm h TRP 58 Ca -0.54 0.00 -0.57 0.00 1.13 0.00 0.00 58.89 58.91 1djm h TRP 58 Cb 1.33 0.00 -0.06 0.00 -0.51 0.00 0.00 29.16 29.92 1djm h TRP 58 CO 0.28 0.23 0.98 -0.80 -1.03 0.00 0.00 178.44 178.10 1djm s ASN 59 N -5.71 6.55 0.42 2.65 0.01 -1.26 -0.87 114.94 116.73 1djm s ASN 59 Ca -0.05 0.76 0.07 0.00 -0.71 0.00 0.00 52.86 52.93 1djm s ASN 59 Cb -0.01 -2.54 -0.07 0.00 0.41 0.00 0.00 41.25 39.04 1djm s ASN 59 CO 0.16 -1.26 0.03 -0.04 -1.51 0.00 0.00 177.10 174.47 1djm s MET 60 N 4.53 2.00 0.00 -0.60 -1.94 -1.26 -4.73 119.30 117.29 1djm s MET 60 Ca 0.54 -2.10 0.29 0.00 -1.71 0.00 0.00 55.69 52.71 1djm s MET 60 Cb -0.11 -1.67 1.36 0.00 2.01 0.00 0.00 34.83 36.42 1djm s MET 60 CO 0.29 -0.08 1.93 -0.35 -0.01 0.00 0.00 175.02 176.81 1djm n PRO 61 N -1.01 0.80 0.00 2.03 -0.04 -1.26 -4.84 135.00 130.67 1djm n PRO 61 Ca -0.06 -0.23 0.00 0.00 -0.04 0.00 0.00 63.50 63.17 1djm n PRO 61 Cb 0.67 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.63 1djm n PRO 61 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 1djm n ASN 62 N -0.90 0.00 -4.42 3.54 2.85 -1.26 -5.04 115.26 110.03 1djm n ASN 62 Ca 0.16 0.00 -0.44 0.00 -0.11 0.00 0.00 54.58 54.19 1djm n ASN 62 Cb 0.25 0.00 -0.03 0.00 1.24 0.00 0.00 39.78 41.24 1djm n ASN 62 CO 0.00 0.00 0.00 -0.32 -2.11 0.00 0.00 177.26 174.83 1djm s MET 63 N 0.18 3.33 0.74 1.20 1.75 -1.26 -5.05 119.30 120.20 1djm s MET 63 Ca 0.00 -1.45 -0.16 0.00 -1.25 0.00 0.00 55.69 52.83 1djm s MET 63 Cb 0.00 -4.54 -0.03 0.00 2.84 0.00 0.00 34.83 33.10 1djm s MET 63 CO 0.00 -1.70 0.54 -0.25 -0.65 0.00 0.00 175.02 172.97 1djm n ASP 64 N 6.64 -1.18 0.17 1.11 8.00 -1.26 -4.58 116.55 125.45 1djm n ASP 64 Ca 0.08 0.57 0.19 0.00 0.71 0.00 0.00 54.79 56.34 1djm n ASP 64 Cb 0.46 -1.23 0.78 0.00 -0.02 0.00 0.00 41.12 41.12 1djm n ASP 64 CO 0.00 0.00 0.00 1.23 -0.39 0.00 0.00 177.20 178.04 1djm h GLY 65 N -0.48 0.00 0.56 0.44 0.00 -1.07 0.11 103.07 102.62 1djm h GLY 65 Ca -0.45 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 46.87 1djm h GLY 65 CO 0.42 0.00 -0.06 -2.00 0.00 0.00 0.00 176.54 174.90 1djm h LEU 66 N 0.00 -0.14 -0.96 3.11 7.12 -1.86 -1.24 115.31 121.33 1djm h LEU 66 Ca 0.13 -0.34 -0.10 0.00 0.13 0.00 0.00 57.88 57.70 1djm h LEU 66 Cb 0.88 0.04 -0.01 0.00 -0.53 0.00 0.00 40.66 41.03 1djm h LEU 66 CO -0.00 0.29 -0.40 -0.33 -0.13 0.00 0.00 178.44 177.87 1djm h GLU 67 N -0.61 0.23 0.91 1.25 5.08 -1.38 0.50 114.58 120.56 1djm h GLU 67 Ca -0.02 -0.11 -0.04 0.00 -1.00 0.00 0.00 59.36 58.19 1djm h GLU 67 Cb 0.48 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.73 1djm h GLU 67 CO 0.03 0.60 -0.47 1.25 -1.00 0.00 0.00 179.01 179.42 1djm h LEU 68 N 0.20 -1.14 -0.60 1.33 5.85 -1.14 0.06 115.31 119.86 1djm h LEU 68 Ca 0.02 0.05 0.10 0.00 0.84 0.00 0.00 57.88 58.88 1djm h LEU 68 Cb 0.80 0.31 -0.11 0.00 0.37 0.00 0.00 40.66 42.03 1djm h LEU 68 CO 0.06 -0.77 -0.40 0.25 -0.34 0.00 0.00 178.44 177.24 1djm h LEU 69 N -1.26 -1.37 -1.72 2.25 5.85 -1.02 -0.60 115.31 117.43 1djm h LEU 69 Ca -0.12 0.24 -0.04 0.00 0.84 0.00 0.00 57.88 58.80 1djm h LEU 69 Cb 0.98 0.65 -0.01 0.00 0.37 0.00 0.00 40.66 42.65 1djm h LEU 69 CO 0.18 -0.32 -0.18 0.11 -0.34 0.00 0.00 178.44 177.89 1djm h LYS 70 N -0.19 0.00 0.05 1.25 1.57 -0.73 0.32 116.57 118.84 1djm h LYS 70 Ca 0.21 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.98 1djm h LYS 70 Cb 0.56 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.87 1djm h LYS 70 CO -0.70 0.18 -0.03 1.15 -0.57 0.00 0.00 179.45 179.48 1djm h THR 71 N 0.00 1.24 -0.50 -0.16 2.02 0.49 -1.32 112.91 114.68 1djm h THR 71 Ca -0.00 -1.02 0.08 0.00 0.77 0.00 0.00 66.41 66.23 1djm h THR 71 Cb 0.37 1.90 -0.10 0.00 -1.74 0.00 0.00 68.15 68.58 1djm h THR 71 CO 0.02 0.25 -0.45 0.40 0.37 0.00 0.00 175.52 176.12 1djm h ILE 72 N -0.53 0.09 0.00 3.11 2.04 -0.67 -1.48 117.51 120.06 1djm h ILE 72 Ca -0.01 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.85 1djm h ILE 72 Cb 0.47 0.09 0.00 0.00 -0.74 0.00 0.00 36.82 36.64 1djm h ILE 72 CO 0.01 0.00 0.00 -1.14 0.00 0.00 0.00 178.15 177.02 1djm n ARG 73 N -5.40 0.48 0.20 2.37 0.00 0.11 -2.16 116.66 112.25 1djm n ARG 73 Ca 0.00 0.00 0.05 0.00 -0.00 0.00 0.00 57.85 57.90 1djm n ARG 73 Cb 0.35 -1.10 0.43 0.00 0.00 0.00 0.00 32.46 32.14 1djm n ARG 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1djm h ALA 74 N 2.16 1.31 0.00 5.13 0.00 -0.12 -3.48 119.26 124.26 1djm h ALA 74 Ca 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.62 1djm h ALA 74 Cb 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1djm h ALA 74 CO 0.00 0.40 0.00 -0.25 0.00 0.00 0.00 179.25 179.40 1djm n ASP 75 N -3.92 0.00 -0.77 0.00 8.00 -1.23 -4.93 116.55 113.70 1djm n ASP 75 Ca -0.02 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.48 1djm n ASP 75 Cb 0.39 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.49 1djm n ASP 75 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1djm n GLY 76 N 0.00 1.28 2.02 0.44 0.00 -1.26 -2.70 105.19 104.97 1djm n GLY 76 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 46.02 46.04 1djm n GLY 76 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1djm n ALA 77 N 0.41 2.52 -0.51 4.61 0.00 -1.26 -4.99 120.51 121.29 1djm n ALA 77 Ca 0.00 -2.56 0.00 0.00 0.00 0.00 0.00 53.44 50.88 1djm n ALA 77 Cb 0.28 -0.78 0.00 0.00 0.00 0.00 0.00 19.45 18.95 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 0.00 0.00 -0.16 0.00 2.81 -1.17 -4.23 117.12 114.38 1djm n MET 78 Ca 0.07 0.00 0.22 0.00 -1.81 0.00 0.00 57.70 56.19 1djm n MET 78 Cb 1.00 -0.85 0.63 0.00 -0.71 0.00 0.00 33.22 33.28 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 0.17 1.06 7.83 4.64 -1.22 0.75 113.55 126.78 1djm h SER 79 Ca 0.00 0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.34 1djm h SER 79 Cb 0.25 -0.02 0.00 0.00 -0.31 0.00 0.00 62.40 62.32 1djm h SER 79 CO 0.00 0.07 0.00 0.00 -0.87 0.00 0.00 176.83 176.03 1djm n ALA 80 N -2.62 2.00 -1.70 5.18 0.00 -1.26 -4.68 120.51 117.43 1djm n ALA 80 Ca 0.16 0.01 -0.44 0.00 0.00 0.00 0.00 53.44 53.18 1djm n ALA 80 Cb 0.76 -1.42 -0.03 0.00 0.00 0.00 0.00 19.45 18.75 1djm n ALA 80 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1djm n LEU 81 N -2.12 3.64 -4.60 0.00 4.77 0.25 -4.92 117.00 114.03 1djm n LEU 81 Ca 0.04 1.07 -0.43 0.00 -0.03 0.00 0.00 56.01 56.66 1djm n LEU 81 Cb 0.32 -1.51 -0.03 0.00 -2.33 0.00 0.00 43.42 39.87 1djm n LEU 81 CO 0.25 -0.00 1.44 -2.16 -1.33 0.00 0.00 177.39 175.58 1djm s PRO 82 N 1.13 3.40 -0.79 3.23 0.04 -1.26 -4.93 135.00 135.82 1djm s PRO 82 Ca 0.77 1.26 -0.20 0.00 0.04 0.00 0.00 61.00 62.87 1djm s PRO 82 Cb -0.57 -4.15 0.11 0.00 0.04 0.00 0.00 34.50 29.93 1djm s PRO 82 CO 0.35 -1.78 1.00 0.14 0.04 0.00 0.00 177.00 176.75 1djm s VAL 83 N 6.45 4.64 -0.37 -0.36 -7.23 -1.26 -1.96 120.40 120.31 1djm s VAL 83 Ca 0.74 -1.13 -0.23 0.00 -1.81 0.00 0.00 61.98 59.54 1djm s VAL 83 Cb -0.19 -4.70 0.01 0.00 0.56 0.00 0.00 36.38 32.06 1djm s VAL 83 CO 0.33 -1.42 0.80 -0.22 -0.31 0.00 0.00 175.10 174.28 1djm s LEU 84 N 3.05 4.13 -0.15 1.32 2.96 0.22 -0.88 118.68 129.33 1djm s LEU 84 Ca 0.26 0.33 -0.25 0.00 -0.22 0.00 0.00 54.13 54.25 1djm s LEU 84 Cb -0.12 -3.04 -0.02 0.00 0.50 0.00 0.00 46.19 43.51 1djm s LEU 84 CO -0.01 -0.76 0.81 -0.04 -1.32 0.00 0.00 176.35 175.03 1djm s MET 85 N 3.16 4.32 -0.15 1.98 -1.94 -0.69 -1.65 119.30 124.32 1djm s MET 85 Ca 0.32 0.99 -0.01 0.00 -1.71 0.00 0.00 55.69 55.27 1djm s MET 85 Cb -0.13 -3.56 0.04 0.00 2.01 0.00 0.00 34.83 33.20 1djm s MET 85 CO 0.18 -0.27 -0.01 0.08 -0.01 0.00 0.00 175.02 174.99 1djm s VAL 86 N 1.93 0.73 0.34 -6.03 1.01 -0.04 -0.67 120.40 117.67 1djm s VAL 86 Ca 0.38 -0.40 -0.00 0.00 0.00 0.00 0.00 61.98 61.95 1djm s VAL 86 Cb -0.17 -1.00 0.00 0.00 0.00 0.00 0.00 36.38 35.21 1djm s VAL 86 CO 0.13 0.06 0.45 1.07 0.00 0.00 0.00 175.10 176.81 1djm n THR 87 N 5.00 0.00 -0.02 3.92 5.66 -0.40 -3.73 114.28 124.72 1djm n THR 87 Ca -0.10 -1.84 0.01 0.00 -3.05 0.00 0.00 64.05 59.07 1djm n THR 87 Cb 0.48 1.09 -0.13 0.00 -1.55 0.00 0.00 70.33 70.22 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 -0.75 2.10 -2.45 1.79 0.00 -1.26 -1.20 120.51 118.74 1djm n ALA 88 Ca -0.13 -0.75 -0.31 0.00 0.00 0.00 0.00 53.44 52.25 1djm n ALA 88 Cb 0.58 -0.67 -0.04 0.00 0.00 0.00 0.00 19.45 19.31 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 -3.00 3.74 0.00 0.00 2.02 -1.26 -4.28 118.70 115.91 1djm s GLU 89 Ca -0.06 0.18 0.00 0.00 0.02 0.00 0.00 54.97 55.11 1djm s GLU 89 Cb 0.10 -2.64 0.00 0.00 0.10 0.00 0.00 34.13 31.69 1djm s GLU 89 CO 0.85 0.27 0.00 0.00 0.02 0.00 0.00 175.26 176.39 1djm n ALA 90 N -0.46 0.00 -2.73 5.21 0.00 -1.26 -4.75 120.51 116.52 1djm n ALA 90 Ca -0.00 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.40 1djm n ALA 90 Cb 0.53 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.95 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 -0.89 -3.42 -0.29 0.00 3.00 -1.26 -4.41 118.16 110.90 1djm n LYS 91 Ca 0.00 2.65 0.10 0.00 -0.00 0.00 0.00 58.31 61.06 1djm n LYS 91 Cb 0.00 -3.49 0.34 0.00 0.00 0.00 0.00 35.03 31.88 1djm n LYS 91 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.40 177.18 1djm h LYS 92 N 4.46 0.75 -0.35 1.64 3.64 -1.99 0.80 116.57 125.52 1djm h LYS 92 Ca -0.33 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 58.99 1djm h LYS 92 Cb 0.75 -0.17 -0.02 0.00 -0.41 0.00 0.00 32.23 32.39 1djm h LYS 92 CO 0.01 0.50 0.16 1.49 -2.27 0.00 0.00 179.45 179.34 1djm h GLU 93 N 0.77 0.49 -0.37 1.90 4.81 -1.99 0.34 114.58 120.52 1djm h GLU 93 Ca 0.45 -0.05 -0.04 0.00 -0.13 0.00 0.00 59.36 59.58 1djm h GLU 93 Cb 0.63 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.90 1djm h GLU 93 CO -0.21 0.39 0.06 -0.91 -0.73 0.00 0.00 179.01 177.61 1djm h ASN 94 N 0.49 0.59 -0.18 1.04 4.21 -1.12 -0.62 115.58 120.01 1djm h ASN 94 Ca 0.13 -0.26 0.04 0.00 1.21 0.00 0.00 56.30 57.42 1djm h ASN 94 Cb 0.06 -0.16 -0.04 0.00 -1.12 0.00 0.00 38.32 37.07 1djm h ASN 94 CO -0.02 0.70 -0.08 0.40 -1.29 0.00 0.00 177.43 177.15 1djm h ILE 95 N 0.46 0.75 0.16 2.81 5.03 -0.32 0.91 117.51 127.30 1djm h ILE 95 Ca 0.11 0.00 0.02 0.00 -0.12 0.00 0.00 64.86 64.87 1djm h ILE 95 Cb 0.36 0.75 -0.04 0.00 -3.03 0.00 0.00 36.82 34.86 1djm h ILE 95 CO 0.01 0.00 -0.35 0.40 -0.68 0.00 0.00 178.15 177.53 1djm h ILE 96 N -0.05 0.27 -0.28 -0.67 5.03 -0.88 -1.19 117.51 119.74 1djm h ILE 96 Ca 0.09 0.00 0.04 0.00 -0.12 0.00 0.00 64.86 64.87 1djm h ILE 96 Cb 0.19 0.27 -0.04 0.00 -3.03 0.00 0.00 36.82 34.21 1djm h ILE 96 CO -0.21 0.00 0.05 0.00 -0.68 0.00 0.00 178.15 177.31 1djm h ALA 97 N -0.03 0.29 -0.43 1.87 0.00 -0.74 0.17 119.26 120.39 1djm h ALA 97 Ca 0.02 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1djm h ALA 97 Cb 0.62 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.46 1djm h ALA 97 CO -0.18 -0.36 0.23 0.00 0.00 0.00 0.00 179.25 178.94 1djm h ALA 98 N 1.21 0.56 -0.28 0.00 0.00 -0.69 0.92 119.26 120.99 1djm h ALA 98 Ca 0.13 -0.09 -0.07 0.00 0.00 0.00 0.00 54.91 54.88 1djm h ALA 98 Cb 0.14 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 1djm h ALA 98 CO -0.18 0.09 -0.13 0.00 0.00 0.00 0.00 179.25 179.04 1djm h ALA 99 N 1.08 1.27 0.12 0.00 0.00 -0.74 0.73 119.26 121.72 1djm h ALA 99 Ca 0.15 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 54.79 1djm h ALA 99 Cb 0.07 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1djm h ALA 99 CO -0.02 0.48 -0.06 1.96 0.00 0.00 0.00 179.25 181.61 1djm h GLN 100 N 0.43 -0.16 -0.52 0.00 1.08 -0.22 -3.06 115.11 112.66 1djm h GLN 100 Ca 0.08 0.01 0.06 0.00 -1.45 0.00 0.00 58.65 57.36 1djm h GLN 100 Cb 0.48 0.04 -0.06 0.00 -0.05 0.00 0.00 27.48 27.89 1djm h GLN 100 CO 0.03 0.27 0.21 0.00 -0.95 0.00 0.00 178.83 178.39 1djm h ALA 101 N 0.12 0.65 0.00 3.87 0.00 -0.84 -3.47 119.26 119.59 1djm h ALA 101 Ca -0.02 0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.95 1djm h ALA 101 Cb 0.50 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1djm h ALA 101 CO 0.03 -0.17 0.00 0.41 0.00 0.00 0.00 179.25 179.52 1djm n GLY 102 N -1.26 0.96 3.57 0.00 0.00 0.07 -5.03 105.19 103.49 1djm n GLY 102 Ca 0.06 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.78 1djm n GLY 102 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1djm s ALA 103 N -1.69 0.34 0.24 4.61 0.00 -0.14 -4.91 121.76 120.21 1djm s ALA 103 Ca 0.00 0.19 -0.05 0.00 0.00 0.00 0.00 51.96 52.10 1djm s ALA 103 Cb 0.00 -3.34 0.44 0.00 0.00 0.00 0.00 23.12 20.23 1djm s ALA 103 CO 0.00 -3.40 1.73 1.03 0.00 0.00 0.00 175.76 175.12 1djm h SER 104 N -2.32 0.25 0.00 0.00 0.87 -1.35 -3.46 113.55 107.54 1djm h SER 104 Ca -0.54 0.11 0.00 0.00 -1.23 0.00 0.00 61.79 60.13 1djm h SER 104 Cb 1.31 0.10 0.00 0.00 -0.44 0.00 0.00 62.40 63.36 1djm h SER 104 CO 0.46 0.09 0.00 0.61 -0.53 0.00 0.00 176.83 177.47 1djm n GLY 105 N -1.33 0.36 3.86 5.77 0.00 -1.25 -4.83 105.19 107.77 1djm n GLY 105 Ca 0.14 -0.97 -0.36 0.00 0.00 0.00 0.00 46.02 44.83 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 3.54 -0.06 1.61 5.04 -1.26 -1.70 117.35 122.51 1djm s TYR 106 Ca 0.00 0.45 0.01 0.00 -2.44 0.00 0.00 57.07 55.10 1djm s TYR 106 Cb 0.00 -1.90 0.02 0.00 0.35 0.00 0.00 41.96 40.43 1djm s TYR 106 CO 0.00 0.69 -0.08 0.08 -1.34 0.00 0.00 175.55 174.90 1djm s VAL 107 N -1.08 0.87 -0.04 3.14 1.01 0.15 -4.97 120.40 119.50 1djm s VAL 107 Ca 0.17 -0.30 0.06 0.00 0.00 0.00 0.00 61.98 61.92 1djm s VAL 107 Cb -0.12 -0.84 -0.02 0.00 0.00 0.00 0.00 36.38 35.40 1djm s VAL 107 CO 0.07 0.30 -0.22 -0.69 0.00 0.00 0.00 175.10 174.56 1djm s VAL 108 N 0.93 2.37 0.36 2.92 1.01 -1.26 -1.27 120.40 125.47 1djm s VAL 108 Ca -0.10 -0.98 -0.28 0.00 0.00 0.00 0.00 61.98 60.62 1djm s VAL 108 Cb -0.15 -1.86 -0.12 0.00 0.00 0.00 0.00 36.38 34.26 1djm s VAL 108 CO 0.01 0.58 1.42 0.29 0.00 0.00 0.00 175.10 177.39 1djm n LYS 109 N 2.49 2.48 -2.44 2.72 5.02 -0.34 -3.60 118.16 124.48 1djm n LYS 109 Ca -0.17 0.87 -0.42 0.00 -2.02 0.00 0.00 58.31 56.58 1djm n LYS 109 Cb 0.51 -2.55 -0.03 0.00 -0.02 0.00 0.00 35.03 32.95 1djm n LYS 109 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 1djm s PRO 110 N -2.01 4.47 0.14 1.97 0.04 -1.26 -4.93 135.00 133.42 1djm s PRO 110 Ca 0.54 1.76 0.05 0.00 0.04 0.00 0.00 61.00 63.38 1djm s PRO 110 Cb -0.51 -3.33 -0.04 0.00 0.04 0.00 0.00 34.50 30.66 1djm s PRO 110 CO 0.63 -0.18 -0.10 -0.59 0.04 0.00 0.00 177.00 176.79 1djm s PHE 111 N 0.77 1.26 0.26 0.56 -0.12 -1.24 -5.10 117.98 114.37 1djm s PHE 111 Ca 0.56 -0.73 -0.12 0.00 -0.05 0.00 0.00 56.93 56.59 1djm s PHE 111 Cb -0.29 -0.64 -0.00 0.00 -0.63 0.00 0.00 43.02 41.45 1djm s PHE 111 CO 0.31 0.08 0.50 0.95 -0.05 0.00 0.00 175.22 177.01 1djm s THR 112 N -3.15 0.00 0.36 -4.49 -4.23 -1.26 -5.04 115.64 97.84 1djm s THR 112 Ca 0.15 -1.39 0.04 0.00 -1.18 0.00 0.00 61.69 59.31 1djm s THR 112 Cb 0.01 -2.26 0.27 0.00 1.34 0.00 0.00 72.50 71.86 1djm s THR 112 CO 0.01 0.00 2.01 0.00 -0.54 0.00 0.00 174.62 176.10 1djm h ALA 113 N 2.22 1.61 0.00 3.99 0.00 -1.98 -0.63 119.26 124.48 1djm h ALA 113 Ca -0.26 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.61 1djm h ALA 113 Cb 1.25 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.81 1djm h ALA 113 CO 0.35 0.35 0.04 0.00 0.00 0.00 0.00 179.25 179.99 1djm h ALA 114 N 1.63 1.03 0.00 0.00 0.00 -1.96 0.85 119.26 120.80 1djm h ALA 114 Ca 0.23 0.00 -0.18 0.00 0.00 0.00 0.00 54.91 54.96 1djm h ALA 114 Cb -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 1djm h ALA 114 CO -0.06 -0.03 -1.69 -2.37 0.00 0.00 0.00 179.25 175.11 1djm n THR 115 N -2.31 0.69 -0.12 0.00 5.66 -0.55 -4.53 114.28 113.11 1djm n THR 115 Ca -0.02 -0.37 -0.04 0.00 -3.05 0.00 0.00 64.05 60.57 1djm n THR 115 Cb 0.07 -0.80 0.03 0.00 -1.55 0.00 0.00 70.33 68.08 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 -0.22 -1.69 1.09 7.12 -0.64 -2.39 115.31 118.58 1djm h LEU 116 Ca -0.27 0.10 0.08 0.00 0.13 0.00 0.00 57.88 57.92 1djm h LEU 116 Cb 1.55 0.19 -0.03 0.00 -0.53 0.00 0.00 40.66 41.84 1djm h LEU 116 CO -0.00 -0.07 0.35 1.05 -0.13 0.00 0.00 178.44 179.63 1djm h GLU 117 N 0.08 0.35 0.05 1.25 -0.00 -1.10 0.15 114.58 115.37 1djm h GLU 117 Ca 0.20 -0.02 -0.23 0.00 -0.00 0.00 0.00 59.36 59.31 1djm h GLU 117 Cb 0.30 -0.08 -0.01 0.00 -0.00 0.00 0.00 28.75 28.96 1djm h GLU 117 CO -0.36 0.23 -1.04 1.49 -0.00 0.00 0.00 179.01 179.33 1djm h GLU 118 N 0.36 0.23 -0.53 1.06 4.81 -1.68 -0.31 114.58 118.52 1djm h GLU 118 Ca 0.23 -0.31 -0.03 0.00 -0.13 0.00 0.00 59.36 59.12 1djm h GLU 118 Cb 0.45 0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.91 1djm h GLU 118 CO -0.06 1.08 0.22 0.87 -0.73 0.00 0.00 179.01 180.39 1djm h LYS 119 N 0.10 0.80 0.02 1.92 1.79 -0.67 -0.55 116.57 119.97 1djm h LYS 119 Ca -0.08 -0.14 0.02 0.00 -2.18 0.00 0.00 60.65 58.27 1djm h LYS 119 Cb 1.73 -0.13 -0.03 0.00 -1.58 0.00 0.00 32.23 32.21 1djm h LYS 119 CO 0.16 0.69 -0.19 -0.07 -1.08 0.00 0.00 179.45 178.97 1djm h LEU 120 N 0.72 -0.54 -1.46 2.94 3.38 -0.96 -1.67 115.31 117.71 1djm h LEU 120 Ca 0.18 0.08 0.03 0.00 0.09 0.00 0.00 57.88 58.26 1djm h LEU 120 Cb 0.19 0.22 -0.03 0.00 0.09 0.00 0.00 40.66 41.13 1djm h LEU 120 CO -0.02 -0.25 0.39 -1.13 0.09 0.00 0.00 178.44 177.53 1djm h ASN 121 N -0.31 0.61 0.87 -0.43 -1.24 -0.80 0.18 115.58 114.46 1djm h ASN 121 Ca 0.05 -0.01 -0.04 0.00 0.71 0.00 0.00 56.30 57.01 1djm h ASN 121 Cb 0.38 -0.14 0.01 0.00 0.73 0.00 0.00 38.32 39.29 1djm h ASN 121 CO -0.16 0.42 -0.42 0.11 -1.29 0.00 0.00 177.43 176.09 1djm h LYS 122 N 0.70 -1.13 -0.01 6.67 1.57 -0.77 -1.90 116.57 121.70 1djm h LYS 122 Ca 0.24 0.08 -0.06 0.00 -1.87 0.00 0.00 60.65 59.04 1djm h LYS 122 Cb 0.07 0.26 -0.01 0.00 0.08 0.00 0.00 32.23 32.63 1djm h LYS 122 CO -0.06 -0.75 -0.26 -0.84 -0.57 0.00 0.00 179.45 176.97 1djm h ILE 123 N -1.26 1.19 0.39 1.86 3.07 -0.58 0.22 117.51 122.40 1djm h ILE 123 Ca -0.12 -0.90 -0.01 0.00 1.55 0.00 0.00 64.86 65.38 1djm h ILE 123 Cb 0.90 1.47 -0.01 0.00 -0.27 0.00 0.00 36.82 38.91 1djm h ILE 123 CO 0.20 0.26 -0.37 -0.26 -1.05 0.00 0.00 178.15 176.93 1djm h PHE 124 N 0.02 -1.01 -0.12 0.16 0.04 -0.70 -1.00 116.94 114.34 1djm h PHE 124 Ca 0.00 0.01 -0.17 0.00 2.80 0.00 0.00 57.97 60.60 1djm h PHE 124 Cb 0.46 0.39 -0.01 0.00 2.20 0.00 0.00 35.95 39.00 1djm h PHE 124 CO 0.00 -0.49 -0.65 0.93 -0.60 0.00 0.00 178.31 177.50 1djm h GLU 125 N -0.75 0.46 0.00 1.51 4.39 -0.89 -0.70 114.58 118.61 1djm h GLU 125 Ca -0.05 -0.34 0.00 0.00 0.34 0.00 0.00 59.36 59.31 1djm h GLU 125 Cb 0.64 0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.35 1djm h GLU 125 CO -0.03 0.96 -0.06 -0.22 -1.16 0.00 0.00 179.01 178.49 1djm h LYS 126 N 0.33 0.00 0.00 2.33 3.11 -0.63 -3.37 116.57 118.34 1djm h LYS 126 Ca -0.02 0.00 -0.02 0.00 -2.81 0.00 0.00 60.65 57.81 1djm h LYS 126 Cb 1.21 0.00 -0.00 0.00 -1.00 0.00 0.00 32.23 32.44 1djm h LYS 126 CO 0.12 0.00 -0.09 -0.07 -2.81 0.00 0.00 179.45 176.60 1djm h LEU 127 N -0.86 0.00 0.00 5.20 3.38 -1.37 -3.47 115.31 118.19 1djm h LEU 127 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1djm h LEU 127 Cb 0.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.81 1djm h LEU 127 CO 0.00 0.09 0.00 0.61 0.09 0.00 0.00 178.44 179.23 1djm n GLY 128 N 1.08 0.78 0.00 0.83 0.00 -0.34 -5.03 105.19 102.51 1djm n GLY 128 Ca 0.04 -0.53 0.05 0.00 0.00 0.00 0.00 46.02 45.58 1djm n GLY 128 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35