#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1djm n ALA 2 N 0.00 4.99 -2.55 -5.12 0.00 -1.26 -4.96 120.51 111.62 1djm n ALA 2 Ca 0.00 -4.26 -0.24 0.00 0.00 0.00 0.00 53.44 48.93 1djm n ALA 2 Cb 0.00 -3.05 -0.09 0.00 0.00 0.00 0.00 19.45 16.32 1djm n ALA 2 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1djm s ASP 3 N 1.52 4.07 0.59 0.00 1.01 -1.26 -5.00 116.67 117.62 1djm s ASP 3 Ca 0.41 -0.79 0.29 0.00 0.71 0.00 0.00 52.55 53.17 1djm s ASP 3 Cb 0.07 -0.59 1.44 0.00 1.01 0.00 0.00 42.92 44.86 1djm s ASP 3 CO 0.00 0.04 1.85 0.07 0.21 0.00 0.00 175.17 177.35 1djm h LYS 4 N 2.30 0.00 -7.00 8.23 2.10 -2.03 -3.45 116.57 116.71 1djm h LYS 4 Ca -0.43 0.00 -0.59 0.00 -2.00 0.00 0.00 60.65 57.63 1djm h LYS 4 Cb 1.24 0.00 -0.14 0.00 -0.90 0.00 0.00 32.23 32.44 1djm h LYS 4 CO 0.58 0.00 -0.95 -1.91 -2.00 0.00 0.00 179.45 175.18 1djm n GLU 5 N -3.63 -0.69 -1.80 0.07 2.13 -1.26 -4.75 120.64 110.71 1djm n GLU 5 Ca 0.09 0.06 -0.40 0.00 0.66 0.00 0.00 57.16 57.58 1djm n GLU 5 Cb 0.71 -3.02 -0.03 0.00 0.27 0.00 0.00 31.44 29.37 1djm n GLU 5 CO 0.00 0.00 0.00 -1.17 -0.41 0.00 0.00 177.13 175.55 1djm s LEU 6 N -7.28 3.40 0.06 4.31 2.96 -1.26 -4.89 118.68 115.98 1djm s LEU 6 Ca 0.17 1.08 -0.30 0.00 -0.22 0.00 0.00 54.13 54.85 1djm s LEU 6 Cb -0.10 -2.93 -0.05 0.00 0.50 0.00 0.00 46.19 43.62 1djm s LEU 6 CO 0.95 -2.31 0.99 -0.75 -1.32 0.00 0.00 176.35 173.91 1djm s LYS 7 N 6.98 4.62 -0.74 1.98 2.47 -1.23 -4.71 119.74 129.11 1djm s LYS 7 Ca 0.86 1.47 -0.16 0.00 -1.56 0.00 0.00 55.97 56.57 1djm s LYS 7 Cb -0.20 -3.41 0.17 0.00 -1.46 0.00 0.00 37.83 32.93 1djm s LYS 7 CO 0.28 0.07 0.76 -0.06 0.16 0.00 0.00 175.35 176.56 1djm s PHE 8 N 0.47 3.43 0.14 4.03 0.40 -0.20 -1.05 117.98 125.21 1djm s PHE 8 Ca 0.50 -1.58 -0.31 0.00 -0.60 0.00 0.00 56.93 54.94 1djm s PHE 8 Cb -0.23 -3.92 -0.08 0.00 0.51 0.00 0.00 43.02 39.30 1djm s PHE 8 CO 0.29 -1.13 1.34 -1.17 0.70 0.00 0.00 175.22 175.26 1djm s LEU 9 N 1.28 4.39 -0.10 -0.37 2.96 -0.02 -0.22 118.68 126.61 1djm s LEU 9 Ca 0.16 2.33 -0.01 0.00 -0.22 0.00 0.00 54.13 56.39 1djm s LEU 9 Cb -0.16 -3.60 0.03 0.00 0.50 0.00 0.00 46.19 42.97 1djm s LEU 9 CO -0.04 -0.59 -0.03 -0.69 -1.32 0.00 0.00 176.35 173.68 1djm s VAL 10 N 0.70 0.71 -0.48 1.68 1.01 -0.65 -1.13 120.40 122.23 1djm s VAL 10 Ca 0.61 -0.12 0.08 0.00 0.00 0.00 0.00 61.98 62.55 1djm s VAL 10 Cb -0.36 -0.82 0.31 0.00 0.00 0.00 0.00 36.38 35.51 1djm s VAL 10 CO 0.33 0.28 0.76 0.52 0.00 0.00 0.00 175.10 176.99 1djm n VAL 11 N 5.04 1.09 -1.32 2.92 0.31 -0.00 -4.00 118.33 122.37 1djm n VAL 11 Ca -0.10 -4.87 -0.31 0.00 -0.01 0.00 0.00 64.34 59.05 1djm n VAL 11 Cb 0.50 -1.22 0.09 0.00 -0.91 0.00 0.00 33.84 32.30 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 -2.51 4.53 -0.04 4.52 1.11 -1.26 -0.78 116.67 122.25 1djm s ASP 12 Ca 0.42 1.87 -0.04 0.00 0.18 0.00 0.00 52.55 54.99 1djm s ASP 12 Cb 0.26 -2.53 -0.02 0.00 1.07 0.00 0.00 42.92 41.70 1djm s ASP 12 CO -0.09 -2.02 0.23 -0.78 1.18 0.00 0.00 175.17 173.69 1djm h ASP 13 N -0.96 -0.11 -2.42 0.27 3.58 -1.87 -3.43 116.42 111.48 1djm h ASP 13 Ca -0.44 0.00 -0.57 0.00 0.42 0.00 0.00 57.03 56.44 1djm h ASP 13 Cb 1.24 0.03 -0.01 0.00 1.72 0.00 0.00 39.33 42.30 1djm h ASP 13 CO 0.51 0.14 1.30 0.12 -2.88 0.00 0.00 179.24 178.44 1djm s PHE 14 N -1.87 1.59 0.27 0.28 5.36 -1.26 -4.89 117.98 117.46 1djm s PHE 14 Ca -0.02 0.41 -0.00 0.00 -0.96 0.00 0.00 56.93 56.36 1djm s PHE 14 Cb 0.00 -4.04 0.54 0.00 -0.34 0.00 0.00 43.02 39.18 1djm s PHE 14 CO 0.06 -3.72 1.79 0.77 -1.46 0.00 0.00 175.22 172.65 1djm h SER 15 N 12.72 0.68 -0.20 6.13 0.02 -2.00 0.86 113.55 131.76 1djm h SER 15 Ca -0.39 0.07 0.01 0.00 -0.84 0.00 0.00 61.79 60.65 1djm h SER 15 Cb 1.20 -0.05 -0.01 0.00 0.14 0.00 0.00 62.40 63.68 1djm h SER 15 CO 0.99 0.32 0.13 0.74 -1.14 0.00 0.00 176.83 177.87 1djm h THR 16 N 0.76 1.04 -0.62 -2.27 2.02 -1.97 0.12 112.91 111.98 1djm h THR 16 Ca 0.47 -0.08 0.02 0.00 0.77 0.00 0.00 66.41 67.59 1djm h THR 16 Cb 0.60 0.77 -0.04 0.00 -1.74 0.00 0.00 68.15 67.74 1djm h THR 16 CO -0.32 0.04 0.40 -0.03 0.37 0.00 0.00 175.52 175.98 1djm h MET 17 N 0.24 0.77 -0.43 6.66 -1.53 -1.21 -0.22 114.93 119.22 1djm h MET 17 Ca 0.07 -0.05 -0.08 0.00 -3.44 0.00 0.00 59.70 56.21 1djm h MET 17 Cb 0.00 -0.17 -0.02 0.00 -0.55 0.00 0.00 31.60 30.86 1djm h MET 17 CO -0.02 0.51 -0.07 -0.09 0.14 0.00 0.00 176.91 177.39 1djm h ARG 18 N 0.79 0.74 -0.19 0.39 9.65 -0.66 0.31 114.38 125.42 1djm h ARG 18 Ca 0.24 -0.22 -0.00 0.00 -1.10 0.00 0.00 59.98 58.90 1djm h ARG 18 Cb -0.04 -0.07 -0.01 0.00 -1.39 0.00 0.00 29.97 28.46 1djm h ARG 18 CO -0.08 0.80 0.11 0.00 2.80 0.00 0.00 179.97 183.60 1djm h ARG 19 N 0.68 0.26 0.40 0.20 -0.00 -0.75 -1.85 114.38 113.30 1djm h ARG 19 Ca 0.12 -0.02 -0.01 0.00 -0.50 0.00 0.00 59.98 59.57 1djm h ARG 19 Cb 0.52 -0.05 -0.03 0.00 0.00 0.00 0.00 29.97 30.41 1djm h ARG 19 CO 0.03 0.22 -0.44 0.82 0.00 0.00 0.00 179.97 180.60 1djm h ILE 20 N 0.22 0.12 -0.58 2.04 5.03 -0.15 0.55 117.51 124.74 1djm h ILE 20 Ca 0.07 0.00 0.11 0.00 -0.12 0.00 0.00 64.86 64.91 1djm h ILE 20 Cb 0.03 0.12 -0.08 0.00 -3.03 0.00 0.00 36.82 33.86 1djm h ILE 20 CO -0.01 0.00 0.13 0.58 -0.68 0.00 0.00 178.15 178.17 1djm h VAL 21 N -0.86 0.67 -0.59 1.67 2.07 -0.96 0.46 116.25 118.70 1djm h VAL 21 Ca -0.04 -0.09 -0.00 0.00 0.82 0.00 0.00 66.70 67.39 1djm h VAL 21 Cb 0.78 0.37 -0.03 0.00 -1.52 0.00 0.00 31.29 30.89 1djm h VAL 21 CO -0.09 0.05 0.36 -0.09 0.02 0.00 0.00 177.57 177.82 1djm h ARG 22 N 0.27 0.79 -0.45 1.57 1.12 -1.02 -0.49 114.38 116.17 1djm h ARG 22 Ca 0.30 -0.07 -0.01 0.00 -1.11 0.00 0.00 59.98 59.10 1djm h ARG 22 Cb 0.44 -0.17 -0.02 0.00 -0.01 0.00 0.00 29.97 30.21 1djm h ARG 22 CO -0.38 0.56 0.26 -0.97 -3.11 0.00 0.00 179.97 176.33 1djm h ASN 23 N 0.79 0.56 -0.33 -3.80 -1.24 0.30 -1.26 115.58 110.60 1djm h ASN 23 Ca 0.21 -0.07 -0.07 0.00 0.71 0.00 0.00 56.30 57.07 1djm h ASN 23 Cb -0.03 -0.14 -0.02 0.00 0.73 0.00 0.00 38.32 38.86 1djm h ASN 23 CO -0.04 0.47 -0.04 -0.07 -1.29 0.00 0.00 177.43 176.46 1djm h LEU 24 N 0.60 0.69 -0.47 0.34 3.38 -0.61 0.27 115.31 119.51 1djm h LEU 24 Ca 0.16 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 1djm h LEU 24 Cb 0.03 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.57 1djm h LEU 24 CO -0.03 0.78 0.25 -0.07 0.09 0.00 0.00 178.44 179.46 1djm h LEU 25 N 0.66 0.60 -0.75 1.67 3.38 -0.90 -2.05 115.31 117.92 1djm h LEU 25 Ca 0.13 -0.11 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 1djm h LEU 25 Cb 0.47 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 41.04 1djm h LEU 25 CO 0.02 0.53 0.40 0.11 0.09 0.00 0.00 178.44 179.59 1djm h LYS 26 N 0.62 1.05 -0.61 1.13 1.79 -0.55 -0.60 116.57 119.41 1djm h LYS 26 Ca 0.16 -0.13 0.05 0.00 -2.18 0.00 0.00 60.65 58.55 1djm h LYS 26 Cb 0.08 -0.20 -0.05 0.00 -1.58 0.00 0.00 32.23 30.48 1djm h LYS 26 CO -0.02 0.79 0.33 0.93 -1.08 0.00 0.00 179.45 180.40 1djm h GLU 27 N 1.04 0.61 -0.05 3.15 4.39 -0.76 -2.91 114.58 120.05 1djm h GLU 27 Ca 0.26 -0.04 -0.19 0.00 0.34 0.00 0.00 59.36 59.74 1djm h GLU 27 Cb 0.06 -0.14 -0.01 0.00 -0.10 0.00 0.00 28.75 28.57 1djm h GLU 27 CO -0.04 0.40 -0.77 -0.07 -1.16 0.00 0.00 179.01 177.37 1djm h LEU 28 N 0.63 0.41 0.00 1.33 3.38 -1.00 -3.48 115.31 116.58 1djm h LEU 28 Ca 0.27 -0.29 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1djm h LEU 28 Cb 0.15 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 40.78 1djm h LEU 28 CO -0.17 1.04 0.00 0.61 0.09 0.00 0.00 178.44 180.01 1djm n GLY 29 N 0.64 0.60 3.25 0.83 0.00 -0.35 -5.11 105.19 105.05 1djm n GLY 29 Ca -0.04 -0.60 -0.20 0.00 0.00 0.00 0.00 46.02 45.18 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 -0.47 1.52 0.33 1.61 0.40 -0.51 -5.02 117.98 115.84 1djm s PHE 30 Ca 0.00 -0.50 0.06 0.00 -0.60 0.00 0.00 56.93 55.89 1djm s PHE 30 Cb 0.00 -0.80 -0.03 0.00 0.51 0.00 0.00 43.02 42.70 1djm s PHE 30 CO 0.00 0.17 0.29 0.54 0.70 0.00 0.00 175.22 176.93 1djm s ASN 31 N -2.26 1.55 -1.22 1.36 2.20 -1.26 -4.02 114.94 111.29 1djm s ASN 31 Ca 0.08 -1.72 -0.06 0.00 -0.94 0.00 0.00 52.86 50.21 1djm s ASN 31 Cb -0.07 0.56 -0.01 0.00 -2.00 0.00 0.00 41.25 39.73 1djm s ASN 31 CO 0.04 -1.08 0.76 0.59 -2.94 0.00 0.00 177.10 174.47 1djm n ASN 32 N -1.50 -3.12 -4.71 3.54 3.02 -1.26 -4.66 115.26 106.58 1djm n ASN 32 Ca 0.07 -0.85 -0.30 0.00 -0.03 0.00 0.00 54.58 53.46 1djm n ASN 32 Cb 0.62 -4.07 0.14 0.00 -0.61 0.00 0.00 39.78 35.86 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 -3.57 2.66 0.30 2.41 -7.23 -1.26 -1.03 120.40 112.68 1djm s VAL 33 Ca 0.20 0.22 0.03 0.00 -1.81 0.00 0.00 61.98 60.62 1djm s VAL 33 Cb -0.05 -2.65 -0.04 0.00 0.56 0.00 0.00 36.38 34.20 1djm s VAL 33 CO 0.81 -0.28 0.17 -1.61 -0.31 0.00 0.00 175.10 173.88 1djm s GLU 34 N -4.89 1.60 0.03 4.82 0.41 0.70 -4.73 118.70 116.64 1djm s GLU 34 Ca 0.64 -1.91 0.02 0.00 -0.41 0.00 0.00 54.97 53.30 1djm s GLU 34 Cb -0.19 -0.03 -0.02 0.00 -1.78 0.00 0.00 34.13 32.11 1djm s GLU 34 CO 0.57 -0.47 -0.06 -2.00 -0.49 0.00 0.00 175.26 172.81 1djm s GLU 35 N -3.79 0.46 0.38 1.61 2.12 -1.26 -1.64 118.70 116.57 1djm s GLU 35 Ca 0.36 -0.61 0.08 0.00 0.36 0.00 0.00 54.97 55.17 1djm s GLU 35 Cb 0.05 -0.25 -0.07 0.00 0.26 0.00 0.00 34.13 34.12 1djm s GLU 35 CO 0.18 0.05 -0.04 0.00 -0.54 0.00 0.00 175.26 174.90 1djm s ALA 36 N -1.11 3.05 0.04 6.30 0.00 -1.26 -4.97 121.76 123.81 1djm s ALA 36 Ca -0.08 -2.20 -0.21 0.00 0.00 0.00 0.00 51.96 49.47 1djm s ALA 36 Cb -0.08 0.07 -0.14 0.00 0.00 0.00 0.00 23.12 22.96 1djm s ALA 36 CO 0.00 -0.02 1.39 0.93 0.00 0.00 0.00 175.76 178.06 1djm h GLU 37 N 1.90 0.27 -2.87 0.00 5.08 -1.95 -3.45 114.58 113.57 1djm h GLU 37 Ca -0.43 -0.12 0.08 0.00 -1.00 0.00 0.00 59.36 57.89 1djm h GLU 37 Cb 1.25 -0.01 -0.06 0.00 0.50 0.00 0.00 28.75 30.42 1djm h GLU 37 CO 0.76 0.61 0.28 0.16 -1.00 0.00 0.00 179.01 179.81 1djm s ASP 38 N -5.92 -0.27 0.29 1.42 1.47 -1.26 -4.93 116.67 107.46 1djm s ASP 38 Ca -0.14 -0.51 0.03 0.00 1.18 0.00 0.00 52.55 53.10 1djm s ASP 38 Cb 0.05 0.67 0.65 0.00 -0.34 0.00 0.00 42.92 43.95 1djm s ASP 38 CO 0.73 -1.23 1.77 1.23 0.68 0.00 0.00 175.17 178.35 1djm h GLY 39 N 2.00 1.62 0.87 2.12 0.00 -1.83 0.31 103.07 108.16 1djm h GLY 39 Ca -0.21 -0.32 -0.07 0.00 0.00 0.00 0.00 47.33 46.73 1djm h GLY 39 CO 0.25 -0.05 -0.10 -2.08 0.00 0.00 0.00 176.54 174.56 1djm h VAL 40 N 0.72 1.29 0.00 4.60 2.07 -1.81 -1.71 116.25 121.41 1djm h VAL 40 Ca 0.53 -1.16 -0.02 0.00 0.82 0.00 0.00 66.70 66.87 1djm h VAL 40 Cb 0.78 1.48 -0.00 0.00 -1.52 0.00 0.00 31.29 32.03 1djm h VAL 40 CO -0.37 0.37 -0.12 -0.78 0.02 0.00 0.00 177.57 176.69 1djm h ASP 41 N 0.29 0.00 -0.06 0.57 3.58 -1.75 -1.26 116.42 117.79 1djm h ASP 41 Ca 0.06 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.50 1djm h ASP 41 Cb 0.60 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.65 1djm h ASP 41 CO 0.03 0.12 -0.01 0.00 -2.88 0.00 0.00 179.24 176.50 1djm h ALA 42 N 1.88 0.08 -0.73 -0.78 0.00 0.17 0.22 119.26 120.10 1djm h ALA 42 Ca -0.00 -0.19 0.01 0.00 0.00 0.00 0.00 54.91 54.73 1djm h ALA 42 Cb 0.28 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.01 1djm h ALA 42 CO 0.02 -0.23 0.48 1.25 0.00 0.00 0.00 179.25 180.77 1djm h LEU 43 N -0.22 0.84 -0.27 0.00 5.85 -0.94 0.83 115.31 121.40 1djm h LEU 43 Ca 0.02 -0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.72 1djm h LEU 43 Cb 0.37 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.17 1djm h LEU 43 CO 0.00 0.61 0.17 -1.13 -0.34 0.00 0.00 178.44 177.76 1djm h ASN 44 N 0.99 0.30 -0.49 1.25 -1.24 -1.14 -1.68 115.58 113.57 1djm h ASN 44 Ca 0.27 -0.01 0.06 0.00 0.71 0.00 0.00 56.30 57.33 1djm h ASN 44 Cb -0.11 -0.07 -0.05 0.00 0.73 0.00 0.00 38.32 38.81 1djm h ASN 44 CO -0.06 0.22 0.20 0.11 -1.29 0.00 0.00 177.43 176.61 1djm h LYS 45 N 0.36 0.38 -0.85 6.67 6.56 -0.13 -2.52 116.57 127.03 1djm h LYS 45 Ca 0.10 -0.02 0.07 0.00 -1.06 0.00 0.00 60.65 59.74 1djm h LYS 45 Cb -0.03 -0.09 -0.06 0.00 -0.57 0.00 0.00 32.23 31.49 1djm h LYS 45 CO -0.03 0.25 0.55 -0.07 -2.06 0.00 0.00 179.45 178.10 1djm h LEU 46 N 0.39 0.82 0.00 2.94 -0.00 -0.23 0.14 115.31 119.38 1djm h LEU 46 Ca 0.23 0.01 0.00 0.00 -0.00 0.00 0.00 57.88 58.12 1djm h LEU 46 Cb 0.21 -0.17 0.00 0.00 -0.00 0.00 0.00 40.66 40.70 1djm h LEU 46 CO -0.21 0.53 0.00 0.00 -0.00 0.00 0.00 178.44 178.75 1djm n GLN 47 N -4.49 0.31 -0.10 1.13 6.02 -0.69 -1.71 117.38 117.86 1djm n GLN 47 Ca 0.13 0.00 -0.09 0.00 -0.01 0.00 0.00 57.00 57.03 1djm n GLN 47 Cb 0.22 -1.27 0.06 0.00 1.02 0.00 0.00 30.24 30.27 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 2.16 0.81 -1.22 -1.58 0.00 -0.76 -3.50 119.26 115.18 1djm h ALA 48 Ca 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 54.52 1djm h ALA 48 Cb 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.64 1djm h ALA 48 CO 0.00 0.65 0.00 0.41 0.00 0.00 0.00 179.25 180.31 1djm n GLY 49 N -0.17 -1.12 0.00 0.00 0.00 -0.69 -5.05 105.19 98.16 1djm n GLY 49 Ca -0.00 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.32 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 0.99 -0.13 3.69 -0.02 0.00 -1.26 -5.15 105.19 103.30 1djm n GLY 50 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 1djm n GLY 50 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1djm s TYR 51 N -0.43 2.17 0.00 1.61 1.51 -1.26 -3.56 117.35 117.39 1djm s TYR 51 Ca 0.00 1.13 0.00 0.00 -1.01 0.00 0.00 57.07 57.19 1djm s TYR 51 Cb 0.00 -3.21 0.00 0.00 -0.11 0.00 0.00 41.96 38.64 1djm s TYR 51 CO 0.00 -2.69 0.00 0.41 -1.11 0.00 0.00 175.55 172.16 1djm n GLY 52 N -1.03 0.08 3.09 0.71 0.00 -0.21 -4.68 105.19 103.14 1djm n GLY 52 Ca 0.06 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.55 1.01 -0.44 1.61 0.40 -1.12 -4.39 117.98 114.50 1djm s PHE 53 Ca 0.00 -0.30 0.09 0.00 -0.60 0.00 0.00 56.93 56.13 1djm s PHE 53 Cb 0.00 -0.62 0.32 0.00 0.51 0.00 0.00 43.02 43.24 1djm s PHE 53 CO 0.00 0.00 0.74 0.28 0.70 0.00 0.00 175.22 176.94 1djm n VAL 54 N 2.22 0.61 -2.47 -0.44 0.31 -0.98 -0.84 118.33 116.73 1djm n VAL 54 Ca -0.17 -4.75 -0.41 0.00 -0.01 0.00 0.00 64.34 59.00 1djm n VAL 54 Cb 0.55 -0.92 -0.04 0.00 -0.91 0.00 0.00 33.84 32.52 1djm n VAL 54 CO 0.00 0.00 0.00 -0.63 -1.32 0.00 0.00 176.83 174.88 1djm s ILE 55 N -2.65 3.80 0.20 2.52 1.01 -0.29 -3.04 121.20 122.75 1djm s ILE 55 Ca 0.41 1.53 -0.06 0.00 0.00 0.00 0.00 60.65 62.53 1djm s ILE 55 Cb 0.29 -3.98 -0.02 0.00 0.01 0.00 0.00 42.46 38.76 1djm s ILE 55 CO -0.09 0.25 0.26 -0.94 0.00 0.00 0.00 174.94 174.42 1djm s SER 56 N 0.01 0.07 1.05 3.58 1.04 -0.62 -0.82 113.70 118.00 1djm s SER 56 Ca 0.51 -1.15 -0.13 0.00 0.48 0.00 0.00 55.95 55.66 1djm s SER 56 Cb -0.30 0.45 0.22 0.00 0.10 0.00 0.00 66.02 66.48 1djm s SER 56 CO 0.35 -0.94 1.07 -0.62 0.98 0.00 0.00 173.24 174.09 1djm s ASP 57 N -3.08 2.14 -0.06 7.02 -1.08 0.04 -0.54 116.67 121.11 1djm s ASP 57 Ca 0.29 1.27 -0.21 0.00 -0.52 0.00 0.00 52.55 53.38 1djm s ASP 57 Cb 0.04 -1.97 -0.17 0.00 -1.46 0.00 0.00 42.92 39.36 1djm s ASP 57 CO 0.08 -3.45 0.84 -0.25 0.52 0.00 0.00 175.17 172.92 1djm h TRP 58 N -2.11 -0.14 -1.34 -5.34 2.91 -1.91 -3.25 115.95 104.77 1djm h TRP 58 Ca -0.57 -0.00 -0.64 0.00 1.13 0.00 0.00 58.89 58.81 1djm h TRP 58 Cb 1.33 0.05 -0.11 0.00 -0.51 0.00 0.00 29.16 29.91 1djm h TRP 58 CO 0.28 0.36 1.54 1.21 -1.03 0.00 0.00 178.44 180.80 1djm s ASN 59 N -5.61 6.64 0.09 2.65 3.04 -1.26 -0.71 114.94 119.77 1djm s ASN 59 Ca -0.13 -1.89 0.07 0.00 0.04 0.00 0.00 52.86 50.95 1djm s ASN 59 Cb 0.00 -2.53 -0.03 0.00 -1.54 0.00 0.00 41.25 37.15 1djm s ASN 59 CO 0.50 -1.30 -0.18 -0.04 -3.04 0.00 0.00 177.10 173.03 1djm s MET 60 N 4.19 1.02 0.47 0.43 -1.94 -1.26 -4.74 119.30 117.47 1djm s MET 60 Ca 0.45 -1.07 -0.22 0.00 -1.71 0.00 0.00 55.69 53.14 1djm s MET 60 Cb -0.00 -1.18 -0.07 0.00 2.01 0.00 0.00 34.83 35.58 1djm s MET 60 CO -0.05 0.27 1.15 -1.25 -0.01 0.00 0.00 175.02 175.14 1djm s PRO 61 N -1.80 3.69 0.67 2.03 0.04 -1.26 -3.89 135.00 134.48 1djm s PRO 61 Ca 0.03 1.73 0.00 0.00 0.04 0.00 0.00 61.00 62.80 1djm s PRO 61 Cb -0.10 -2.33 0.00 0.00 0.04 0.00 0.00 34.50 32.11 1djm s PRO 61 CO 0.03 -0.59 0.00 0.09 0.04 0.00 0.00 177.00 176.57 1djm n ASN 62 N -0.63 0.00 -4.46 6.66 3.02 -1.26 -4.51 115.26 114.08 1djm n ASN 62 Ca 0.08 0.00 -0.43 0.00 -0.03 0.00 0.00 54.58 54.20 1djm n ASN 62 Cb 0.49 0.00 -0.04 0.00 -0.61 0.00 0.00 39.78 39.62 1djm n ASN 62 CO 0.00 0.00 0.00 -0.32 -2.62 0.00 0.00 177.26 174.32 1djm s MET 63 N 0.00 3.22 0.98 3.52 1.75 -1.26 -5.02 119.30 122.49 1djm s MET 63 Ca 0.00 -1.04 -0.12 0.00 -1.25 0.00 0.00 55.69 53.28 1djm s MET 63 Cb 0.00 -4.41 0.12 0.00 2.84 0.00 0.00 34.83 33.38 1djm s MET 63 CO 0.00 -1.82 0.75 -0.25 -0.65 0.00 0.00 175.02 173.05 1djm n ASP 64 N 7.50 -1.08 -0.15 1.11 8.00 -1.25 -4.06 116.55 126.62 1djm n ASP 64 Ca 0.03 0.27 0.16 0.00 0.71 0.00 0.00 54.79 55.96 1djm n ASP 64 Cb 0.46 -1.30 0.53 0.00 -0.02 0.00 0.00 41.12 40.79 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 -1.89 0.61 1.00 0.44 0.00 -0.96 0.72 103.07 103.00 1djm h GLY 65 Ca -0.46 -0.16 -0.03 0.00 0.00 0.00 0.00 47.33 46.68 1djm h GLY 65 CO 0.39 0.05 0.31 -2.00 0.00 0.00 0.00 176.54 175.29 1djm h LEU 66 N 0.36 0.87 0.01 3.11 7.12 -1.85 -0.91 115.31 124.03 1djm h LEU 66 Ca 0.36 -0.14 -0.22 0.00 0.13 0.00 0.00 57.88 58.00 1djm h LEU 66 Cb 0.88 -0.22 -0.03 0.00 -0.53 0.00 0.00 40.66 40.76 1djm h LEU 66 CO -0.10 0.77 -1.10 -0.33 -0.13 0.00 0.00 178.44 177.55 1djm h GLU 67 N 0.92 0.02 0.12 1.25 4.39 -1.32 0.13 114.58 120.10 1djm h GLU 67 Ca 0.23 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.90 1djm h GLU 67 Cb 0.14 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.79 1djm h GLU 67 CO -0.03 0.96 -0.12 1.25 -1.16 0.00 0.00 179.01 179.91 1djm h LEU 68 N 0.01 -0.31 0.12 1.33 5.85 -0.91 0.06 115.31 121.46 1djm h LEU 68 Ca -0.05 0.03 0.01 0.00 0.84 0.00 0.00 57.88 58.71 1djm h LEU 68 Cb 1.81 0.11 -0.05 0.00 0.37 0.00 0.00 40.66 42.90 1djm h LEU 68 CO 0.13 -0.18 -0.53 0.25 -0.34 0.00 0.00 178.44 177.76 1djm h LEU 69 N -0.27 -1.60 -0.98 2.25 5.85 -1.04 -1.65 115.31 117.87 1djm h LEU 69 Ca 0.00 0.17 0.02 0.00 0.84 0.00 0.00 57.88 58.91 1djm h LEU 69 Cb 0.25 0.59 -0.05 0.00 0.37 0.00 0.00 40.66 41.82 1djm h LEU 69 CO -0.03 -0.56 0.65 0.11 -0.34 0.00 0.00 178.44 178.26 1djm h LYS 70 N -0.76 1.27 -0.11 1.25 1.79 -0.57 0.39 116.57 119.82 1djm h LYS 70 Ca -0.01 -0.08 0.01 0.00 -2.18 0.00 0.00 60.65 58.39 1djm h LYS 70 Cb 0.76 -0.29 -0.01 0.00 -1.58 0.00 0.00 32.23 31.12 1djm h LYS 70 CO -0.29 0.84 0.06 1.15 -1.08 0.00 0.00 179.45 180.13 1djm h THR 71 N 1.30 1.01 -0.40 -0.16 2.02 -0.83 -0.36 112.91 115.48 1djm h THR 71 Ca 0.36 -0.04 -0.15 0.00 0.77 0.00 0.00 66.41 67.35 1djm h THR 71 Cb -0.12 0.87 -0.01 0.00 -1.74 0.00 0.00 68.15 67.15 1djm h THR 71 CO -0.09 0.02 -0.33 0.40 0.37 0.00 0.00 175.52 175.90 1djm h ILE 72 N 0.13 1.27 0.00 3.11 2.04 -0.54 -2.97 117.51 120.55 1djm h ILE 72 Ca 0.04 -1.50 -0.03 0.00 1.00 0.00 0.00 64.86 64.38 1djm h ILE 72 Cb 0.00 1.31 -0.00 0.00 -0.74 0.00 0.00 36.82 37.39 1djm h ILE 72 CO -0.03 0.50 -0.12 -0.09 0.00 0.00 0.00 178.15 178.41 1djm h ARG 73 N 0.76 0.00 0.00 2.37 9.65 0.02 -0.79 114.38 126.39 1djm h ARG 73 Ca 0.08 0.00 -0.01 0.00 -1.10 0.00 0.00 59.98 58.94 1djm h ARG 73 Cb 0.91 0.00 -0.00 0.00 -1.39 0.00 0.00 29.97 29.48 1djm h ARG 73 CO 0.08 0.12 -0.07 0.00 2.80 0.00 0.00 179.97 182.91 1djm h ALA 74 N 1.88 0.99 -2.57 2.80 0.00 -0.90 -3.43 119.26 118.03 1djm h ALA 74 Ca -0.00 -0.06 -0.49 0.00 0.00 0.00 0.00 54.91 54.35 1djm h ALA 74 Cb 0.30 -0.01 0.05 0.00 0.00 0.00 0.00 17.79 18.13 1djm h ALA 74 CO 0.02 0.09 0.44 0.34 0.00 0.00 0.00 179.25 180.13 1djm s ASP 75 N -5.96 6.14 0.46 0.00 2.15 -0.35 -4.94 116.67 114.17 1djm s ASP 75 Ca 0.03 2.16 0.31 0.00 0.43 0.00 0.00 52.55 55.47 1djm s ASP 75 Cb 0.08 -2.59 1.36 0.00 -0.30 0.00 0.00 42.92 41.48 1djm s ASP 75 CO 0.60 -0.93 1.92 1.23 -0.17 0.00 0.00 175.17 177.83 1djm h GLY 76 N 1.75 0.00 0.00 2.66 0.00 -1.90 -3.27 103.07 102.32 1djm h GLY 76 Ca -0.49 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.84 1djm h GLY 76 CO 0.59 0.00 -0.41 0.00 0.00 0.00 0.00 176.54 176.72 1djm n ALA 77 N -1.97 3.00 0.33 3.60 0.00 -1.26 -4.83 120.51 119.38 1djm n ALA 77 Ca 0.01 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.55 1djm n ALA 77 Cb 0.24 0.21 0.45 0.00 0.00 0.00 0.00 19.45 20.35 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 -2.79 0.14 -0.21 0.00 2.81 -1.26 -2.60 117.12 113.21 1djm n MET 78 Ca 0.00 0.45 0.26 0.00 -1.81 0.00 0.00 57.70 56.60 1djm n MET 78 Cb 0.21 -1.81 0.66 0.00 -0.71 0.00 0.00 33.22 31.56 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 0.13 0.24 7.83 4.64 -1.49 -0.12 113.55 124.78 1djm h SER 79 Ca 0.00 0.02 -0.00 0.00 -0.47 0.00 0.00 61.79 61.33 1djm h SER 79 Cb 0.24 -0.01 -0.00 0.00 -0.31 0.00 0.00 62.40 62.32 1djm h SER 79 CO 0.00 0.04 -0.02 0.00 -0.87 0.00 0.00 176.83 175.98 1djm h ALA 80 N 1.57 1.13 -2.57 5.18 0.00 -1.81 -3.43 119.26 119.33 1djm h ALA 80 Ca 0.46 -0.02 -0.56 0.00 0.00 0.00 0.00 54.91 54.78 1djm h ALA 80 Cb 1.59 -0.00 0.10 0.00 0.00 0.00 0.00 17.79 19.48 1djm h ALA 80 CO -0.07 0.03 0.62 1.28 0.00 0.00 0.00 179.25 181.11 1djm n LEU 81 N -3.30 3.71 -4.57 0.00 4.77 -0.06 -4.88 117.00 112.67 1djm n LEU 81 Ca -0.02 1.19 -0.32 0.00 -0.03 0.00 0.00 56.01 56.82 1djm n LEU 81 Cb 0.14 -1.50 -0.04 0.00 -2.33 0.00 0.00 43.42 39.69 1djm n LEU 81 CO 0.24 -0.31 1.54 -2.16 -1.33 0.00 0.00 177.39 175.37 1djm s PRO 82 N -1.35 2.93 -0.04 3.23 0.04 -1.26 -4.79 135.00 133.76 1djm s PRO 82 Ca 0.59 -1.07 -0.30 0.00 0.04 0.00 0.00 61.00 60.26 1djm s PRO 82 Cb -0.57 -5.26 -0.03 0.00 0.04 0.00 0.00 34.50 28.68 1djm s PRO 82 CO 0.57 -3.26 1.13 0.14 0.04 0.00 0.00 177.00 175.63 1djm s VAL 83 N 8.70 4.40 -0.18 -0.36 -7.23 -1.26 -2.32 120.40 122.15 1djm s VAL 83 Ca 0.63 1.71 -0.04 0.00 -1.81 0.00 0.00 61.98 62.47 1djm s VAL 83 Cb -0.01 -4.10 0.07 0.00 0.56 0.00 0.00 36.38 32.90 1djm s VAL 83 CO 0.05 0.04 0.15 -0.22 -0.31 0.00 0.00 175.10 174.81 1djm s LEU 84 N 1.81 0.13 -0.08 1.32 2.96 -1.17 -1.20 118.68 122.45 1djm s LEU 84 Ca 0.54 -0.40 -0.30 0.00 -0.22 0.00 0.00 54.13 53.76 1djm s LEU 84 Cb -0.24 0.04 -0.02 0.00 0.50 0.00 0.00 46.19 46.47 1djm s LEU 84 CO 0.23 -0.33 1.03 -0.04 -1.32 0.00 0.00 176.35 175.92 1djm s MET 85 N 2.22 4.44 -0.28 1.98 -1.94 -0.71 -1.59 119.30 123.42 1djm s MET 85 Ca 0.04 1.44 -0.03 0.00 -1.71 0.00 0.00 55.69 55.44 1djm s MET 85 Cb -0.16 -3.52 0.09 0.00 2.01 0.00 0.00 34.83 33.25 1djm s MET 85 CO -0.10 -0.28 0.11 0.08 -0.01 0.00 0.00 175.02 174.81 1djm s VAL 86 N 1.83 0.38 0.16 -6.03 1.01 0.30 -0.69 120.40 117.36 1djm s VAL 86 Ca 0.50 -0.99 -0.11 0.00 0.00 0.00 0.00 61.98 61.39 1djm s VAL 86 Cb -0.20 -1.26 0.00 0.00 0.00 0.00 0.00 36.38 34.92 1djm s VAL 86 CO 0.20 -0.64 0.33 0.28 0.00 0.00 0.00 175.10 175.27 1djm s THR 87 N 1.88 0.06 -0.19 3.92 -1.32 -0.07 -3.72 115.64 116.20 1djm s THR 87 Ca 0.08 -1.23 0.26 0.00 -1.21 0.00 0.00 61.69 59.59 1djm s THR 87 Cb -0.17 -1.73 0.32 0.00 -1.51 0.00 0.00 72.50 69.41 1djm s THR 87 CO -0.28 -0.29 1.73 0.00 -2.21 0.00 0.00 174.62 173.57 1djm h ALA 88 N 2.49 0.97 -0.91 11.08 0.00 -1.93 0.88 119.26 131.82 1djm h ALA 88 Ca -0.31 -0.07 -0.51 0.00 0.00 0.00 0.00 54.91 54.02 1djm h ALA 88 Cb 1.23 -0.01 -0.08 0.00 0.00 0.00 0.00 17.79 18.93 1djm h ALA 88 CO 0.47 0.09 1.36 -1.21 0.00 0.00 0.00 179.25 179.96 1djm s GLU 89 N -3.37 3.28 0.00 0.00 0.41 -1.26 -4.73 118.70 113.02 1djm s GLU 89 Ca 0.04 -1.03 0.11 0.00 -0.41 0.00 0.00 54.97 53.68 1djm s GLU 89 Cb 0.07 -5.30 0.63 0.00 -1.78 0.00 0.00 34.13 27.75 1djm s GLU 89 CO 0.64 -2.68 1.17 0.00 -0.49 0.00 0.00 175.26 173.90 1djm n ALA 90 N 10.65 2.26 -1.49 5.21 0.00 -1.26 -4.83 120.51 131.06 1djm n ALA 90 Ca 0.38 -0.07 -0.54 0.00 0.00 0.00 0.00 53.44 53.22 1djm n ALA 90 Cb 0.49 -1.17 -0.08 0.00 0.00 0.00 0.00 19.45 18.69 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 -0.73 0.93 -0.26 0.00 3.00 -1.26 -4.82 118.16 115.02 1djm n LYS 91 Ca 0.08 0.29 -0.01 0.00 -0.00 0.00 0.00 58.31 58.67 1djm n LYS 91 Cb 0.04 -2.21 0.11 0.00 0.00 0.00 0.00 35.03 32.97 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 10.40 0.75 -0.87 1.64 3.64 -2.00 0.75 116.57 130.89 1djm h LYS 92 Ca -0.30 -0.05 0.09 0.00 -1.27 0.00 0.00 60.65 59.13 1djm h LYS 92 Cb 1.34 -0.17 -0.06 0.00 -0.41 0.00 0.00 32.23 32.93 1djm h LYS 92 CO 1.02 0.50 0.56 0.93 -2.27 0.00 0.00 179.45 180.19 1djm h GLU 93 N 0.77 0.84 -0.54 1.90 3.07 -1.99 -0.12 114.58 118.51 1djm h GLU 93 Ca 0.32 -0.05 -0.11 0.00 -0.50 0.00 0.00 59.36 59.03 1djm h GLU 93 Cb 0.19 -0.19 -0.02 0.00 -0.84 0.00 0.00 28.75 27.89 1djm h GLU 93 CO -0.18 0.56 -0.08 -0.91 -1.40 0.00 0.00 179.01 176.99 1djm h ASN 94 N 0.87 1.00 -0.16 1.42 4.21 -1.25 0.92 115.58 122.60 1djm h ASN 94 Ca 0.40 -0.34 0.02 0.00 1.21 0.00 0.00 56.30 57.59 1djm h ASN 94 Cb 0.39 -0.27 -0.02 0.00 -1.12 0.00 0.00 38.32 37.30 1djm h ASN 94 CO -0.16 1.11 0.01 0.40 -1.29 0.00 0.00 177.43 177.50 1djm h ILE 95 N 0.88 0.91 0.12 2.81 5.03 -0.31 -0.02 117.51 126.94 1djm h ILE 95 Ca 0.14 -0.02 0.02 0.00 -0.12 0.00 0.00 64.86 64.88 1djm h ILE 95 Cb 0.64 0.83 -0.05 0.00 -3.03 0.00 0.00 36.82 35.22 1djm h ILE 95 CO 0.04 0.01 -0.47 0.40 -0.68 0.00 0.00 178.15 177.46 1djm h ILE 96 N 0.07 0.09 -0.44 -0.67 5.03 -0.77 -1.64 117.51 119.18 1djm h ILE 96 Ca 0.07 0.00 0.09 0.00 -0.12 0.00 0.00 64.86 64.90 1djm h ILE 96 Cb 0.08 0.09 -0.08 0.00 -3.03 0.00 0.00 36.82 33.88 1djm h ILE 96 CO -0.11 0.00 -0.05 0.00 -0.68 0.00 0.00 178.15 177.31 1djm h ALA 97 N -0.32 0.36 -0.71 1.87 0.00 -0.58 0.18 119.26 120.06 1djm h ALA 97 Ca 0.01 0.15 0.01 0.00 0.00 0.00 0.00 54.91 55.08 1djm h ALA 97 Cb 0.72 0.27 -0.04 0.00 0.00 0.00 0.00 17.79 18.75 1djm h ALA 97 CO -0.26 -0.42 0.47 0.00 0.00 0.00 0.00 179.25 179.03 1djm h ALA 98 N 1.41 0.90 -0.60 0.00 0.00 -0.74 0.17 119.26 120.40 1djm h ALA 98 Ca 0.22 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.99 1djm h ALA 98 Cb 0.32 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 1djm h ALA 98 CO -0.40 0.32 0.04 0.00 0.00 0.00 0.00 179.25 179.21 1djm h ALA 99 N 1.26 0.94 0.58 0.00 0.00 -0.29 0.45 119.26 122.19 1djm h ALA 99 Ca 0.26 -0.29 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 1djm h ALA 99 Cb -0.11 -0.23 0.01 0.00 0.00 0.00 0.00 17.79 17.46 1djm h ALA 99 CO -0.06 0.65 -0.28 1.96 0.00 0.00 0.00 179.25 181.52 1djm h GLN 100 N 0.94 -0.75 -0.06 0.00 1.08 -0.05 -2.65 115.11 113.63 1djm h GLN 100 Ca 0.18 0.05 0.02 0.00 -1.45 0.00 0.00 58.65 57.45 1djm h GLN 100 Cb 0.49 0.17 -0.00 0.00 -0.05 0.00 0.00 27.48 28.09 1djm h GLN 100 CO 0.02 -0.49 0.05 0.00 -0.95 0.00 0.00 178.83 177.46 1djm h ALA 101 N -0.38 1.95 -0.19 3.87 0.00 -0.65 -3.47 119.26 120.39 1djm h ALA 101 Ca -0.08 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1djm h ALA 101 Cb 0.61 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.40 1djm h ALA 101 CO 0.13 -0.08 0.00 0.41 0.00 0.00 0.00 179.25 179.71 1djm n GLY 102 N -1.50 1.07 3.72 0.00 0.00 -0.09 -4.91 105.19 103.48 1djm n GLY 102 Ca -0.02 -0.15 -0.35 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.19 2.14 -0.46 4.61 0.00 -0.04 -4.91 121.76 120.91 1djm s ALA 103 Ca 0.00 0.97 0.24 0.00 0.00 0.00 0.00 51.96 53.17 1djm s ALA 103 Cb 0.00 -3.50 1.00 0.00 0.00 0.00 0.00 23.12 20.62 1djm s ALA 103 CO 0.00 -1.88 1.72 -1.13 0.00 0.00 0.00 175.76 174.48 1djm n SER 104 N -2.60 0.70 0.00 0.00 3.41 -0.34 -4.87 113.62 109.93 1djm n SER 104 Ca 0.14 0.67 0.00 0.00 -0.26 0.00 0.00 58.87 59.42 1djm n SER 104 Cb 0.50 -0.82 0.00 0.00 -0.26 0.00 0.00 64.21 63.62 1djm n SER 104 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1djm n GLY 105 N 0.00 0.70 2.89 5.00 0.00 -1.26 -4.83 105.19 107.69 1djm n GLY 105 Ca 0.02 -0.97 -0.16 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 0.37 -0.27 1.61 6.14 -1.26 -1.73 117.35 120.21 1djm s TYR 106 Ca 0.00 -0.05 -0.02 0.00 0.64 0.00 0.00 57.07 57.64 1djm s TYR 106 Cb 0.00 -0.33 0.09 0.00 0.42 0.00 0.00 41.96 42.13 1djm s TYR 106 CO 0.00 -0.07 0.08 0.08 0.64 0.00 0.00 175.55 176.28 1djm s VAL 107 N 0.42 0.68 0.37 3.14 1.01 0.13 -4.97 120.40 121.18 1djm s VAL 107 Ca -0.04 -1.06 -0.26 0.00 0.00 0.00 0.00 61.98 60.62 1djm s VAL 107 Cb -0.07 -1.40 -0.09 0.00 0.00 0.00 0.00 36.38 34.82 1djm s VAL 107 CO -0.01 -0.52 1.08 -0.69 0.00 0.00 0.00 175.10 174.97 1djm s VAL 108 N 1.74 3.56 0.75 2.92 1.01 -1.26 -0.89 120.40 128.23 1djm s VAL 108 Ca 0.06 1.30 -0.15 0.00 0.00 0.00 0.00 61.98 63.19 1djm s VAL 108 Cb -0.17 -3.72 0.05 0.00 0.00 0.00 0.00 36.38 32.54 1djm s VAL 108 CO -0.21 0.11 1.23 -0.75 0.00 0.00 0.00 175.10 175.48 1djm s LYS 109 N -2.20 1.95 1.08 2.72 2.20 0.30 -4.48 119.74 121.31 1djm s LYS 109 Ca 0.54 1.84 -0.16 0.00 -0.36 0.00 0.00 55.97 57.83 1djm s LYS 109 Cb -0.26 -1.80 0.23 0.00 -1.51 0.00 0.00 37.83 34.49 1djm s LYS 109 CO 0.33 -2.00 1.14 -1.25 -0.36 0.00 0.00 175.35 173.20 1djm s PRO 110 N -3.91 -0.21 -0.28 4.03 0.04 -1.26 -4.97 135.00 128.44 1djm s PRO 110 Ca 0.76 0.09 -0.30 0.00 0.04 0.00 0.00 61.00 61.58 1djm s PRO 110 Cb -0.31 -1.70 0.18 0.00 0.04 0.00 0.00 34.50 32.71 1djm s PRO 110 CO 0.47 -3.07 1.34 -0.59 0.04 0.00 0.00 177.00 175.19 1djm s PHE 111 N -3.15 -0.05 0.06 0.56 -0.71 -1.26 -5.13 117.98 108.30 1djm s PHE 111 Ca 0.69 0.08 0.00 0.00 -1.04 0.00 0.00 56.93 56.66 1djm s PHE 111 Cb -0.12 0.49 -0.00 0.00 -1.21 0.00 0.00 43.02 42.18 1djm s PHE 111 CO 0.56 -0.05 0.07 0.25 -1.34 0.00 0.00 175.22 174.70 1djm n THR 112 N 0.46 0.00 0.18 -4.49 -2.24 -1.26 -5.02 114.28 101.91 1djm n THR 112 Ca 0.00 -0.36 0.05 0.00 -2.27 0.00 0.00 64.05 61.46 1djm n THR 112 Cb 0.59 0.20 0.48 0.00 -2.10 0.00 0.00 70.33 69.50 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 1.38 1.68 0.00 6.98 0.00 -1.98 0.34 119.26 127.67 1djm h ALA 113 Ca -0.04 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1djm h ALA 113 Cb 0.21 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1djm h ALA 113 CO 0.06 0.24 0.05 0.00 0.00 0.00 0.00 179.25 179.60 1djm h ALA 114 N 1.78 1.05 0.00 0.00 0.00 -1.97 0.53 119.26 120.66 1djm h ALA 114 Ca 0.03 0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.81 1djm h ALA 114 Cb 0.26 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1djm h ALA 114 CO 0.01 -0.05 -1.61 -2.37 0.00 0.00 0.00 179.25 175.23 1djm n THR 115 N -3.00 0.49 -0.09 0.00 5.66 -0.68 -4.10 114.28 112.56 1djm n THR 115 Ca -0.03 -0.37 -0.06 0.00 -3.05 0.00 0.00 64.05 60.55 1djm n THR 115 Cb 0.12 -0.48 0.00 0.00 -1.55 0.00 0.00 70.33 68.42 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 -0.42 -1.59 1.09 7.12 -0.32 0.14 115.31 121.32 1djm h LEU 116 Ca -0.19 0.12 -0.03 0.00 0.13 0.00 0.00 57.88 57.90 1djm h LEU 116 Cb 1.30 0.25 -0.01 0.00 -0.53 0.00 0.00 40.66 41.68 1djm h LEU 116 CO 0.01 -0.15 -0.05 1.05 -0.13 0.00 0.00 178.44 179.16 1djm h GLU 117 N -0.05 0.19 0.05 1.25 -0.00 -1.15 -1.60 114.58 113.27 1djm h GLU 117 Ca 0.17 -0.03 -0.25 0.00 -0.00 0.00 0.00 59.36 59.25 1djm h GLU 117 Cb 0.31 -0.03 0.01 0.00 -0.00 0.00 0.00 28.75 29.03 1djm h GLU 117 CO -0.38 0.26 -1.07 1.49 -0.00 0.00 0.00 179.01 179.32 1djm h GLU 118 N 0.19 0.40 -0.45 1.06 4.81 -1.35 0.13 114.58 119.36 1djm h GLU 118 Ca 0.04 -0.50 -0.05 0.00 -0.13 0.00 0.00 59.36 58.72 1djm h GLU 118 Cb 0.22 0.16 -0.02 0.00 0.63 0.00 0.00 28.75 29.75 1djm h GLU 118 CO 0.01 1.17 0.09 0.87 -0.73 0.00 0.00 179.01 180.42 1djm h LYS 119 N 0.19 0.74 0.58 1.92 1.57 -0.48 0.73 116.57 121.82 1djm h LYS 119 Ca -0.11 -0.19 -0.02 0.00 -1.87 0.00 0.00 60.65 58.46 1djm h LYS 119 Cb 1.73 -0.09 -0.00 0.00 0.08 0.00 0.00 32.23 33.95 1djm h LYS 119 CO 0.18 0.75 -0.34 -0.07 -0.57 0.00 0.00 179.45 179.41 1djm h LEU 120 N 0.61 -0.85 -0.86 2.94 3.38 -1.24 -1.82 115.31 117.47 1djm h LEU 120 Ca 0.14 0.05 0.15 0.00 0.09 0.00 0.00 57.88 58.31 1djm h LEU 120 Cb 0.36 0.25 -0.10 0.00 0.09 0.00 0.00 40.66 41.26 1djm h LEU 120 CO 0.01 -0.54 0.45 -1.13 0.09 0.00 0.00 178.44 177.32 1djm h ASN 121 N -0.86 0.55 0.20 -0.43 -0.73 -0.68 0.14 115.58 113.77 1djm h ASN 121 Ca -0.07 0.09 0.00 0.00 1.87 0.00 0.00 56.30 58.19 1djm h ASN 121 Cb 0.70 0.00 -0.03 0.00 0.27 0.00 0.00 38.32 39.27 1djm h ASN 121 CO 0.08 0.23 -0.36 0.11 -0.37 0.00 0.00 177.43 177.12 1djm h LYS 122 N 0.64 -0.58 -0.01 6.67 1.57 -0.64 -1.89 116.57 122.33 1djm h LYS 122 Ca 0.47 0.04 -0.09 0.00 -1.87 0.00 0.00 60.65 59.20 1djm h LYS 122 Cb 0.68 0.13 -0.01 0.00 0.08 0.00 0.00 32.23 33.10 1djm h LYS 122 CO -0.37 -0.38 -0.42 -0.84 -0.57 0.00 0.00 179.45 176.87 1djm h ILE 123 N -0.60 1.30 0.25 1.86 3.07 -0.40 0.18 117.51 123.18 1djm h ILE 123 Ca -0.02 -1.45 -0.00 0.00 1.55 0.00 0.00 64.86 64.93 1djm h ILE 123 Cb 0.56 1.78 -0.01 0.00 -0.27 0.00 0.00 36.82 38.87 1djm h ILE 123 CO -0.13 0.42 -0.21 -0.26 -1.05 0.00 0.00 178.15 176.91 1djm h PHE 124 N 0.01 -0.56 0.10 0.16 0.04 -0.74 -1.43 116.94 114.53 1djm h PHE 124 Ca -0.00 0.00 -0.29 0.00 2.80 0.00 0.00 57.97 60.48 1djm h PHE 124 Cb 0.75 0.21 -0.01 0.00 2.20 0.00 0.00 35.95 39.10 1djm h PHE 124 CO 0.00 -0.32 -1.41 0.93 -0.60 0.00 0.00 178.31 176.91 1djm h GLU 125 N -0.48 0.21 0.00 1.51 4.39 -1.10 -2.04 114.58 117.07 1djm h GLU 125 Ca -0.01 -0.35 0.00 0.00 0.34 0.00 0.00 59.36 59.33 1djm h GLU 125 Cb 0.43 0.13 0.00 0.00 -0.10 0.00 0.00 28.75 29.21 1djm h GLU 125 CO -0.02 1.08 0.00 1.17 -1.16 0.00 0.00 179.01 180.08 1djm n LYS 126 N -3.43 0.00 0.26 2.33 4.81 0.62 -4.21 118.16 118.54 1djm n LYS 126 Ca -0.12 0.29 0.15 0.00 -0.87 0.00 0.00 58.31 57.76 1djm n LYS 126 Cb 1.03 -0.94 0.61 0.00 0.02 0.00 0.00 35.03 35.74 1djm n LYS 126 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1djm h LEU 127 N 0.00 0.00 0.00 3.14 3.38 -1.48 -3.47 115.31 116.89 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 0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1djm h LEU 127 CO 0.00 0.05 0.00 0.61 0.09 0.00 0.00 178.44 179.19 1djm n GLY 128 N 0.10 0.93 0.00 0.83 0.00 -0.82 -5.03 105.19 101.20 1djm n GLY 128 Ca 0.01 -0.56 0.08 0.00 0.00 0.00 0.00 46.02 45.55 1djm n GLY 128 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35