#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dud s SER 13 N 0.00 2.22 0.01 0.55 0.01 -1.26 -5.16 113.70 110.07 2dud s SER 13 Ca 0.00 -1.55 0.02 0.00 1.31 0.00 0.00 55.95 55.73 2dud s SER 13 Cb 0.00 0.31 -0.01 0.00 0.21 0.00 0.00 66.02 66.53 2dud s SER 13 CO 0.00 -0.83 -0.07 -0.22 0.41 0.00 0.00 173.24 172.53 2dud s LEU 14 N -3.49 2.07 -0.42 2.44 0.20 -1.26 -5.08 118.68 113.15 2dud s LEU 14 Ca 0.31 -0.22 0.05 0.00 0.69 0.00 0.00 54.13 54.96 2dud s LEU 14 Cb 0.05 -0.29 0.19 0.00 -0.43 0.00 0.00 46.19 45.71 2dud s LEU 14 CO 0.16 0.01 0.43 -3.20 -0.29 0.00 0.00 176.35 173.45 2dud n ASN 15 N 2.56 -0.74 -4.41 3.68 2.85 -1.26 -5.12 115.26 112.82 2dud n ASN 15 Ca -0.15 -2.51 -0.30 0.00 -0.11 0.00 0.00 54.58 51.50 2dud n ASN 15 Cb 0.57 -0.27 -0.13 0.00 1.24 0.00 0.00 39.78 41.19 2dud n ASN 15 CO 0.00 0.00 0.00 -0.60 -2.11 0.00 0.00 177.26 174.55 2dud s ARG 16 N -0.08 1.95 0.04 1.20 6.06 -1.26 -4.18 118.95 122.68 2dud s ARG 16 Ca 0.33 -1.04 0.05 0.00 -2.50 0.00 0.00 55.73 52.56 2dud s ARG 16 Cb 0.07 -2.10 -0.02 0.00 0.06 0.00 0.00 34.95 32.95 2dud s ARG 16 CO -0.17 0.53 -0.13 0.08 -2.50 0.00 0.00 175.30 173.10 2dud s VAL 17 N -0.89 1.04 -0.00 7.11 1.01 0.37 -4.93 120.40 124.12 2dud s VAL 17 Ca 0.14 -0.99 0.04 0.00 0.00 0.00 0.00 61.98 61.17 2dud s VAL 17 Cb -0.10 -0.96 -0.01 0.00 0.00 0.00 0.00 36.38 35.31 2dud s VAL 17 CO 0.04 -0.03 -0.14 -1.00 0.00 0.00 0.00 175.10 173.98 2dud s HIS 18 N -0.87 1.24 -0.01 5.22 0.09 -1.26 -2.43 115.29 117.26 2dud s HIS 18 Ca 0.01 -0.25 -0.00 0.00 -0.00 0.00 0.00 55.06 54.82 2dud s HIS 18 Cb -0.08 -0.79 0.01 0.00 -0.00 0.00 0.00 32.58 31.72 2dud s HIS 18 CO 0.01 -0.01 0.01 -0.51 -0.00 0.00 0.00 174.74 174.24 2dud s LEU 19 N -0.45 1.79 -0.04 0.89 1.02 0.11 -5.00 118.68 117.00 2dud s LEU 19 Ca 0.05 0.01 -0.01 0.00 0.02 0.00 0.00 54.13 54.20 2dud s LEU 19 Cb -0.06 -0.01 0.03 0.00 0.02 0.00 0.00 46.19 46.17 2dud s LEU 19 CO -0.00 -0.03 0.04 -0.22 0.02 0.00 0.00 176.35 176.16 2dud s LEU 20 N 0.24 0.46 0.00 1.79 0.20 -1.26 0.15 118.68 120.26 2dud s LEU 20 Ca -0.02 0.04 0.00 0.00 0.69 0.00 0.00 54.13 54.84 2dud s LEU 20 Cb -0.03 -0.17 0.00 0.00 -0.43 0.00 0.00 46.19 45.56 2dud s LEU 20 CO -0.01 -0.21 0.00 0.61 -0.29 0.00 0.00 176.35 176.46 2dud n GLY 21 N 4.97 1.54 3.75 7.98 0.00 0.36 -4.85 105.19 118.93 2dud n GLY 21 Ca -0.10 -0.91 -0.35 0.00 0.00 0.00 0.00 46.02 44.66 2dud n GLY 21 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2dud s ARG 22 N -1.62 4.10 0.05 1.61 0.52 -1.07 -0.75 118.95 121.80 2dud s ARG 22 Ca 0.00 -0.21 -0.31 0.00 -0.52 0.00 0.00 55.73 54.70 2dud s ARG 22 Cb 0.00 -3.39 -0.07 0.00 0.52 0.00 0.00 34.95 32.00 2dud s ARG 22 CO 0.00 0.35 1.53 0.08 0.02 0.00 0.00 175.30 177.28 2dud s VAL 23 N 0.20 3.30 0.14 3.52 1.01 0.14 -1.66 120.40 127.05 2dud s VAL 23 Ca 0.09 0.76 -0.21 0.00 0.00 0.00 0.00 61.98 62.62 2dud s VAL 23 Cb -0.11 -3.49 -0.00 0.00 0.00 0.00 0.00 36.38 32.78 2dud s VAL 23 CO -0.01 0.01 1.68 1.23 0.00 0.00 0.00 175.10 178.00 2dud h GLY 24 N 8.21 0.05 -3.04 4.51 0.00 -1.76 -1.04 103.07 110.01 2dud h GLY 24 Ca -0.41 0.14 -0.10 0.00 0.00 0.00 0.00 47.33 46.97 2dud h GLY 24 CO 0.91 -0.13 -0.39 1.62 0.00 0.00 0.00 176.54 178.56 2dud s GLN 25 N -6.17 0.91 0.52 4.80 2.00 -1.26 -4.27 119.66 116.18 2dud s GLN 25 Ca -0.14 -1.05 -0.22 0.00 -2.00 0.00 0.00 55.36 51.95 2dud s GLN 25 Cb 0.11 0.34 -0.06 0.00 0.80 0.00 0.00 33.01 34.20 2dud s GLN 25 CO 0.68 -0.30 1.26 -0.25 -0.50 0.00 0.00 175.29 176.19 2dud n ASP 26 N -0.09 2.29 -4.75 6.67 8.00 -1.26 -3.99 116.55 123.42 2dud n ASP 26 Ca -0.13 0.98 -0.32 0.00 0.71 0.00 0.00 54.79 56.04 2dud n ASP 26 Cb 0.63 -1.52 0.09 0.00 -0.02 0.00 0.00 41.12 40.30 2dud n ASP 26 CO 0.00 0.00 0.00 -2.84 -0.39 0.00 0.00 177.20 173.97 2dud s PRO 27 N -2.67 2.19 0.05 -0.24 0.02 -1.26 -4.92 135.00 128.17 2dud s PRO 27 Ca 0.69 1.30 0.07 0.00 0.02 0.00 0.00 61.00 63.08 2dud s PRO 27 Cb -0.44 -1.88 -0.03 0.00 0.02 0.00 0.00 34.50 32.17 2dud s PRO 27 CO 0.51 -1.71 -0.21 0.08 -0.33 0.00 0.00 177.00 175.34 2dud s VAL 28 N -2.71 1.68 -0.35 3.83 1.01 -0.13 -4.99 120.40 118.75 2dud s VAL 28 Ca 0.64 -1.22 -0.15 0.00 0.00 0.00 0.00 61.98 61.25 2dud s VAL 28 Cb -0.19 -1.46 -0.01 0.00 0.00 0.00 0.00 36.38 34.71 2dud s VAL 28 CO 0.53 0.20 0.34 -0.76 0.00 0.00 0.00 175.10 175.40 2dud s LEU 29 N -1.22 4.49 0.00 3.92 2.01 -1.26 -2.08 118.68 124.54 2dud s LEU 29 Ca 0.07 -0.30 0.11 0.00 0.01 0.00 0.00 54.13 54.02 2dud s LEU 29 Cb -0.09 -2.30 0.09 0.00 0.01 0.00 0.00 46.19 43.90 2dud s LEU 29 CO 0.02 -0.33 0.85 0.54 1.01 0.00 0.00 176.35 178.43 2dud n ARG 30 N 5.33 0.53 -0.92 1.70 1.74 -0.42 -5.00 116.66 119.62 2dud n ARG 30 Ca -0.10 -1.15 0.00 0.00 -0.77 0.00 0.00 57.85 55.83 2dud n ARG 30 Cb 0.49 -1.20 0.00 0.00 -1.02 0.00 0.00 32.46 30.73 2dud n ARG 30 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 2dud n ASN 36 N 0.59 0.00 -3.45 0.55 6.94 -1.26 -3.96 115.26 114.67 2dud n ASN 36 Ca 0.06 0.00 -0.27 0.00 -0.02 0.00 0.00 54.58 54.35 2dud n ASN 36 Cb 0.27 0.00 0.23 0.00 -2.36 0.00 0.00 39.78 37.92 2dud n ASN 36 CO 0.00 0.00 0.00 -0.81 -1.03 0.00 0.00 177.26 175.42 2dud n PRO 37 N -0.28 -3.00 -3.58 -0.53 -0.05 -1.26 -5.07 135.00 121.24 2dud n PRO 37 Ca 0.00 -1.58 -0.01 0.00 -0.05 0.00 0.00 63.50 61.86 2dud n PRO 37 Cb 0.00 -1.50 -0.06 0.00 -0.05 0.00 0.00 33.50 31.90 2dud n PRO 37 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 175.50 175.99 2dud s VAL 38 N -2.78 -0.11 -0.19 0.52 0.11 -1.25 -4.74 120.40 111.96 2dud s VAL 38 Ca 0.65 0.00 -0.10 0.00 -2.93 0.00 0.00 61.98 59.59 2dud s VAL 38 Cb -0.06 -1.00 -0.05 0.00 -1.53 0.00 0.00 36.38 33.74 2dud s VAL 38 CO 0.50 0.00 0.15 -0.89 -3.33 0.00 0.00 175.10 171.53 2dud s THR 39 N 1.57 5.41 -0.10 5.04 2.01 -0.92 -1.30 115.64 127.35 2dud s THR 39 Ca -0.07 0.24 0.01 0.00 0.31 0.00 0.00 61.69 62.18 2dud s THR 39 Cb -0.04 -3.48 0.02 0.00 0.01 0.00 0.00 72.50 69.01 2dud s THR 39 CO -0.15 0.45 -0.13 -0.63 -0.69 0.00 0.00 174.62 173.48 2dud s ILE 40 N 0.24 1.29 0.27 1.82 -1.09 -0.88 0.14 121.20 122.99 2dud s ILE 40 Ca 0.10 -0.52 -0.16 0.00 -2.23 0.00 0.00 60.65 57.84 2dud s ILE 40 Cb -0.11 -1.21 0.01 0.00 -1.58 0.00 0.00 42.46 39.57 2dud s ILE 40 CO -0.01 0.40 0.61 0.72 -1.23 0.00 0.00 174.94 175.43 2dud s PHE 41 N 1.08 0.13 0.32 3.97 -0.71 -0.93 -0.95 117.98 120.88 2dud s PHE 41 Ca -0.06 -0.55 0.06 0.00 -1.04 0.00 0.00 56.93 55.34 2dud s PHE 41 Cb -0.15 0.45 -0.06 0.00 -1.21 0.00 0.00 43.02 42.06 2dud s PHE 41 CO -0.02 -1.15 -0.01 -1.54 -1.34 0.00 0.00 175.22 171.16 2dud s SER 42 N -2.99 2.84 -0.08 1.98 1.04 -1.26 -1.06 113.70 114.17 2dud s SER 42 Ca 0.17 -1.28 -0.05 0.00 0.48 0.00 0.00 55.95 55.27 2dud s SER 42 Cb -0.03 -0.18 0.04 0.00 0.10 0.00 0.00 66.02 65.94 2dud s SER 42 CO 0.09 -0.45 0.20 -0.22 0.98 0.00 0.00 173.24 173.84 2dud s LEU 43 N -3.51 0.76 -0.11 2.42 2.96 0.14 -2.08 118.68 119.26 2dud s LEU 43 Ca 0.33 0.41 -0.08 0.00 -0.22 0.00 0.00 54.13 54.56 2dud s LEU 43 Cb 0.06 0.58 -0.04 0.00 0.50 0.00 0.00 46.19 47.29 2dud s LEU 43 CO 0.14 -0.13 0.18 0.00 -1.32 0.00 0.00 176.35 175.22 2dud s ALA 44 N 0.91 3.83 -0.05 5.97 0.00 -0.66 0.86 121.76 132.62 2dud s ALA 44 Ca -0.07 -0.58 -0.01 0.00 0.00 0.00 0.00 51.96 51.30 2dud s ALA 44 Cb -0.08 -2.05 0.03 0.00 0.00 0.00 0.00 23.12 21.02 2dud s ALA 44 CO -0.05 0.55 0.02 0.99 0.00 0.00 0.00 175.76 177.27 2dud s THR 45 N -0.89 0.21 0.09 0.00 2.01 -0.70 -2.58 115.64 113.77 2dud s THR 45 Ca 0.16 0.20 0.02 0.00 0.31 0.00 0.00 61.69 62.37 2dud s THR 45 Cb -0.13 -0.38 -0.04 0.00 0.01 0.00 0.00 72.50 71.97 2dud s THR 45 CO 0.05 0.22 0.17 0.20 -0.69 0.00 0.00 174.62 174.56 2dud s ASN 46 N 1.84 5.99 0.16 3.53 -0.87 -1.26 -1.15 114.94 123.18 2dud s ASN 46 Ca 0.02 0.12 0.06 0.00 -1.57 0.00 0.00 52.86 51.49 2dud s ASN 46 Cb -0.12 -1.74 -0.04 0.00 -0.02 0.00 0.00 41.25 39.32 2dud s ASN 46 CO -0.04 0.14 -0.12 -1.61 -2.57 0.00 0.00 177.10 172.91 2dud s GLU 47 N -2.64 1.14 -0.02 -0.60 2.02 -0.86 -5.00 118.70 112.75 2dud s GLU 47 Ca 0.33 -1.47 -0.00 0.00 0.02 0.00 0.00 54.97 53.84 2dud s GLU 47 Cb -0.12 -0.81 0.03 0.00 0.10 0.00 0.00 34.13 33.33 2dud s GLU 47 CO 0.26 0.12 0.03 -1.64 0.02 0.00 0.00 175.26 174.04 2dud s MET 48 N -3.60 -0.01 -0.05 1.61 -1.94 -1.26 -1.48 119.30 112.56 2dud s MET 48 Ca 0.18 0.19 -0.12 0.00 -1.71 0.00 0.00 55.69 54.22 2dud s MET 48 Cb 0.01 -0.28 -0.05 0.00 2.01 0.00 0.00 34.83 36.52 2dud s MET 48 CO 0.03 -0.17 0.31 -0.65 -0.01 0.00 0.00 175.02 174.53 2dud s GLN 64 N 1.10 3.78 -0.30 2.03 -0.21 -1.26 -5.25 119.66 119.55 2dud s GLN 64 Ca -0.09 0.22 -0.05 0.00 0.02 0.00 0.00 55.36 55.46 2dud s GLN 64 Cb -0.13 -3.22 0.03 0.00 1.00 0.00 0.00 33.01 30.68 2dud s GLN 64 CO -0.03 0.70 0.05 0.21 -2.12 0.00 0.00 175.29 174.10 2dud s LYS 65 N -0.97 2.82 -0.13 2.91 2.47 -0.55 -5.13 119.74 121.15 2dud s LYS 65 Ca 0.20 -1.03 -0.03 0.00 -1.56 0.00 0.00 55.97 53.55 2dud s LYS 65 Cb -0.15 -3.31 -0.03 0.00 -1.46 0.00 0.00 37.83 32.88 2dud s LYS 65 CO 0.10 -0.53 -0.01 -0.08 0.16 0.00 0.00 175.35 174.99 2dud s THR 66 N 1.41 4.13 -0.20 3.43 -1.32 -1.26 -2.02 115.64 119.80 2dud s THR 66 Ca -0.00 -0.29 -0.06 0.00 -1.21 0.00 0.00 61.69 60.13 2dud s THR 66 Cb -0.18 -2.79 -0.03 0.00 -1.51 0.00 0.00 72.50 67.99 2dud s THR 66 CO 0.01 0.53 0.04 -0.89 -2.21 0.00 0.00 174.62 172.09 2dud s THR 67 N -0.06 4.32 -0.14 5.08 2.01 -0.30 -4.95 115.64 121.60 2dud s THR 67 Ca 0.03 -0.19 -0.05 0.00 0.31 0.00 0.00 61.69 61.79 2dud s THR 67 Cb -0.13 -2.96 -0.04 0.00 0.01 0.00 0.00 72.50 69.38 2dud s THR 67 CO 0.02 0.42 0.03 0.26 -0.69 0.00 0.00 174.62 174.66 2dud s TRP 68 N 0.91 3.22 0.03 4.92 0.52 -1.26 -1.72 118.94 125.56 2dud s TRP 68 Ca 0.03 0.09 0.04 0.00 0.02 0.00 0.00 56.10 56.27 2dud s TRP 68 Cb -0.14 -1.96 -0.04 0.00 -1.15 0.00 0.00 33.47 30.19 2dud s TRP 68 CO 0.02 0.27 -0.04 -1.01 0.02 0.00 0.00 176.95 176.21 2dud s HIS 69 N -0.13 2.93 -0.32 -1.98 3.76 0.25 -4.92 115.29 114.87 2dud s HIS 69 Ca 0.06 -0.03 -0.13 0.00 -0.15 0.00 0.00 55.06 54.81 2dud s HIS 69 Cb -0.12 -1.58 -0.03 0.00 1.11 0.00 0.00 32.58 31.96 2dud s HIS 69 CO 0.02 0.42 0.25 1.03 -0.85 0.00 0.00 174.74 175.61 2dud s ARG 70 N -1.73 3.64 -0.14 1.40 0.52 -1.26 -0.68 118.95 120.71 2dud s ARG 70 Ca 0.20 -0.50 -0.07 0.00 -0.52 0.00 0.00 55.73 54.83 2dud s ARG 70 Cb -0.11 -3.76 -0.04 0.00 0.52 0.00 0.00 34.95 31.55 2dud s ARG 70 CO 0.11 -0.38 0.12 0.42 0.02 0.00 0.00 175.30 175.59 2dud s ILE 71 N 1.79 5.37 -0.01 1.52 -1.09 -0.22 -0.97 121.20 127.58 2dud s ILE 71 Ca 0.07 0.16 0.03 0.00 -2.23 0.00 0.00 60.65 58.68 2dud s ILE 71 Cb -0.17 -3.36 -0.00 0.00 -1.58 0.00 0.00 42.46 37.35 2dud s ILE 71 CO 0.11 0.58 -0.09 -0.44 -1.23 0.00 0.00 174.94 173.87 2dud s SER 72 N -0.68 1.05 -0.10 3.58 0.01 -0.90 -2.18 113.70 114.49 2dud s SER 72 Ca 0.13 -0.16 0.02 0.00 1.31 0.00 0.00 55.95 57.25 2dud s SER 72 Cb -0.12 -0.16 0.01 0.00 0.21 0.00 0.00 66.02 65.96 2dud s SER 72 CO 0.03 0.09 -0.14 -0.69 0.41 0.00 0.00 173.24 172.94 2dud s VAL 73 N -0.09 1.37 -0.11 3.43 1.01 0.12 -1.78 120.40 124.35 2dud s VAL 73 Ca 0.02 -0.58 0.09 0.00 0.00 0.00 0.00 61.98 61.51 2dud s VAL 73 Cb -0.05 -1.26 -0.13 0.00 0.00 0.00 0.00 36.38 34.94 2dud s VAL 73 CO -0.00 0.41 0.02 0.49 0.00 0.00 0.00 175.10 176.02 2dud n PHE 74 N 4.12 0.00 -1.50 5.22 3.01 -1.26 -2.16 117.46 124.89 2dud n PHE 74 Ca -0.20 0.00 -0.49 0.00 1.01 0.00 0.00 57.45 57.77 2dud n PHE 74 Cb 0.51 -0.55 -0.04 0.00 -0.01 0.00 0.00 39.48 39.40 2dud n PHE 74 CO 0.00 0.00 0.00 0.54 1.01 0.00 0.00 176.76 178.31 2dud n ARG 75 N -2.48 0.60 0.18 -1.08 1.74 -1.26 -4.85 116.66 109.50 2dud n ARG 75 Ca -0.19 0.21 0.05 0.00 -0.77 0.00 0.00 57.85 57.16 2dud n ARG 75 Cb 0.85 -1.51 0.22 0.00 -1.02 0.00 0.00 32.46 31.00 2dud n ARG 75 CO 0.00 0.00 0.00 -1.35 -1.52 0.00 0.00 177.63 174.76 2dud h PRO 76 N 2.21 0.00 0.00 5.56 0.11 -1.96 -1.61 132.00 136.31 2dud h PRO 76 Ca -0.38 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.69 2dud h PRO 76 Cb 1.39 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.50 2dud h PRO 76 CO 0.63 0.39 -0.56 0.78 -0.21 0.00 0.00 178.00 179.02 2dud h GLY 77 N 2.74 0.00 1.81 -0.55 0.00 -2.02 -3.40 103.07 101.65 2dud h GLY 77 Ca -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.31 2dud h GLY 77 CO 0.05 0.00 0.02 -2.00 0.00 0.00 0.00 176.54 174.61 2dud h LEU 78 N -1.00 0.23 -0.74 3.11 6.46 -1.97 1.01 115.31 122.41 2dud h LEU 78 Ca -0.06 -0.02 0.17 0.00 -0.12 0.00 0.00 57.88 57.85 2dud h LEU 78 Cb 0.59 -0.06 -0.13 0.00 -0.73 0.00 0.00 40.66 40.34 2dud h LEU 78 CO -0.03 0.25 0.05 -0.09 -0.62 0.00 0.00 178.44 178.00 2dud h ARG 79 N 0.25 0.13 0.18 1.25 2.43 -1.52 0.43 114.38 117.54 2dud h ARG 79 Ca 0.06 -0.01 -0.35 0.00 -0.81 0.00 0.00 59.98 58.87 2dud h ARG 79 Cb 0.14 -0.03 0.01 0.00 -0.42 0.00 0.00 29.97 29.66 2dud h ARG 79 CO -0.00 0.09 -1.78 -0.44 -1.51 0.00 0.00 179.97 176.33 2dud h ASP 80 N 0.14 0.60 -0.47 -3.80 3.32 0.85 -3.02 116.42 114.04 2dud h ASP 80 Ca 0.41 -0.94 0.07 0.00 0.02 0.00 0.00 57.03 56.60 2dud h ASP 80 Cb 0.73 -0.20 -0.10 0.00 0.22 0.00 0.00 39.33 39.99 2dud h ASP 80 CO -0.62 1.80 -0.44 0.58 -1.72 0.00 0.00 179.24 178.83 2dud h VAL 81 N 0.11 0.10 0.00 -1.35 2.07 -1.28 -0.45 116.25 115.44 2dud h VAL 81 Ca -0.35 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.17 2dud h VAL 81 Cb 2.10 0.10 0.00 0.00 -1.52 0.00 0.00 31.29 31.96 2dud h VAL 81 CO 0.17 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.76 2dud h ALA 82 N 0.46 1.00 0.11 1.67 0.00 -0.21 -1.60 119.26 120.70 2dud h ALA 82 Ca 0.15 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 2dud h ALA 82 Cb 0.58 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.37 2dud h ALA 82 CO -0.62 0.00 -0.05 -0.92 0.00 0.00 0.00 179.25 177.66 2dud h TYR 83 N 0.00 -0.14 -0.13 0.00 3.20 -0.99 -2.73 116.97 116.18 2dud h TYR 83 Ca 0.00 -0.00 0.05 0.00 3.14 0.00 0.00 58.73 61.91 2dud h TYR 83 Cb 0.45 0.05 -0.06 0.00 1.54 0.00 0.00 36.73 38.71 2dud h TYR 83 CO 0.00 0.36 -0.31 0.37 -1.64 0.00 0.00 178.16 176.94 2dud h GLN 84 N -0.79 -0.37 0.00 1.82 5.75 -0.93 -3.39 115.11 117.20 2dud h GLN 84 Ca -0.02 0.03 -0.25 0.00 -0.15 0.00 0.00 58.65 58.26 2dud h GLN 84 Cb 0.56 0.08 -0.04 0.00 1.07 0.00 0.00 27.48 29.15 2dud h GLN 84 CO 0.03 -0.25 -1.93 0.66 -2.65 0.00 0.00 178.83 174.69 2dud n TYR 85 N -5.40 0.00 -1.68 3.99 4.02 -0.63 -4.90 117.16 112.56 2dud n TYR 85 Ca -0.03 0.00 -0.46 0.00 -0.01 0.00 0.00 57.90 57.40 2dud n TYR 85 Cb 0.32 -0.64 -0.04 0.00 -0.02 0.00 0.00 39.34 38.96 2dud n TYR 85 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 176.86 176.13 2dud n VAL 86 N -2.86 0.14 -4.27 -0.72 0.31 -1.03 -5.01 118.33 104.89 2dud n VAL 86 Ca -0.27 -0.03 -0.15 0.00 -0.01 0.00 0.00 64.34 63.88 2dud n VAL 86 Cb 0.84 -1.67 -0.10 0.00 -0.91 0.00 0.00 33.84 32.00 2dud n VAL 86 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 2dud s LYS 87 N 1.67 1.13 -0.05 5.55 -0.14 -1.26 -4.30 119.74 122.35 2dud s LYS 87 Ca 0.81 -1.52 -0.40 0.00 -1.36 0.00 0.00 55.97 53.51 2dud s LYS 87 Cb -0.66 -0.58 -0.19 0.00 -1.68 0.00 0.00 37.83 34.73 2dud s LYS 87 CO 0.40 0.01 1.25 1.17 -0.76 0.00 0.00 175.35 177.41 2dud n LYS 88 N -0.26 0.40 -0.26 1.68 0.00 -1.26 -2.29 118.16 116.18 2dud n LYS 88 Ca -0.09 0.14 0.00 0.00 0.00 0.00 0.00 58.31 58.37 2dud n LYS 88 Cb 0.62 -1.70 0.00 0.00 0.00 0.00 0.00 35.03 33.95 2dud n LYS 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 2dud n GLY 89 N 2.23 1.13 3.64 3.14 0.00 -0.39 -4.94 105.19 109.99 2dud n GLY 89 Ca 0.21 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.86 2dud n GLY 89 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2dud n SER 90 N 0.00 0.99 -4.27 1.61 3.41 -0.97 -4.60 113.62 109.80 2dud n SER 90 Ca 0.00 0.80 -0.36 0.00 -0.26 0.00 0.00 58.87 59.05 2dud n SER 90 Cb 0.00 -1.42 -0.13 0.00 -0.26 0.00 0.00 64.21 62.39 2dud n SER 90 CO 0.00 0.00 0.00 -0.60 -0.16 0.00 0.00 175.04 174.28 2dud s ARG 91 N -2.91 2.95 0.35 4.33 3.52 -1.26 0.29 118.95 126.21 2dud s ARG 91 Ca 0.78 -0.93 0.05 0.00 -0.13 0.00 0.00 55.73 55.50 2dud s ARG 91 Cb -0.40 -3.17 -0.03 0.00 -1.56 0.00 0.00 34.95 29.78 2dud s ARG 91 CO 0.45 -0.42 0.19 0.42 -0.81 0.00 0.00 175.30 175.13 2dud s ILE 92 N 1.41 0.29 -0.10 4.11 1.01 0.07 -3.17 121.20 124.82 2dud s ILE 92 Ca 0.01 -2.00 0.04 0.00 0.00 0.00 0.00 60.65 58.70 2dud s ILE 92 Cb -0.17 -2.45 -0.00 0.00 0.01 0.00 0.00 42.46 39.85 2dud s ILE 92 CO -0.01 0.00 -0.23 -0.47 0.00 0.00 0.00 174.94 174.23 2dud s TYR 93 N -3.42 2.57 0.12 3.97 5.04 -0.46 -0.49 117.35 124.68 2dud s TYR 93 Ca 0.33 -0.96 0.06 0.00 -2.44 0.00 0.00 57.07 54.07 2dud s TYR 93 Cb 0.03 -1.71 -0.04 0.00 0.35 0.00 0.00 41.96 40.60 2dud s TYR 93 CO 0.20 -0.37 -0.15 -0.48 -1.34 0.00 0.00 175.55 173.42 2dud s LEU 94 N 0.26 2.39 0.13 6.97 -0.00 0.39 0.04 118.68 128.86 2dud s LEU 94 Ca -0.16 -0.79 0.07 0.00 -0.00 0.00 0.00 54.13 53.25 2dud s LEU 94 Cb -0.17 -0.58 -0.04 0.00 -0.00 0.00 0.00 46.19 45.40 2dud s LEU 94 CO 0.08 -0.12 -0.04 -1.61 -0.00 0.00 0.00 176.35 174.66 2dud s GLU 95 N -2.55 2.34 0.00 1.48 2.02 -0.95 0.08 118.70 121.12 2dud s GLU 95 Ca 0.08 -1.02 0.00 0.00 0.02 0.00 0.00 54.97 54.05 2dud s GLU 95 Cb -0.06 -2.38 0.00 0.00 0.10 0.00 0.00 34.13 31.79 2dud s GLU 95 CO 0.03 0.49 0.00 0.41 0.02 0.00 0.00 175.26 176.22 2dud n GLY 96 N 0.32 1.38 3.05 -1.39 0.00 -1.02 -0.81 105.19 106.72 2dud n GLY 96 Ca -0.11 -0.37 -0.12 0.00 0.00 0.00 0.00 46.02 45.42 2dud n GLY 96 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2dud s LYS 97 N 1.78 0.50 0.04 1.61 -2.85 -0.10 -0.47 119.74 120.24 2dud s LYS 97 Ca 0.00 -0.76 -0.18 0.00 -1.00 0.00 0.00 55.97 54.03 2dud s LYS 97 Cb 0.00 -0.20 -0.06 0.00 -2.06 0.00 0.00 37.83 35.50 2dud s LYS 97 CO 0.00 0.03 0.52 -1.50 0.10 0.00 0.00 175.35 174.50 2dud s ILE 98 N -1.54 4.84 -0.08 3.79 2.07 -1.26 -0.24 121.20 128.78 2dud s ILE 98 Ca -0.10 1.11 0.02 0.00 -1.41 0.00 0.00 60.65 60.27 2dud s ILE 98 Cb -0.09 -3.85 0.01 0.00 0.13 0.00 0.00 42.46 38.67 2dud s ILE 98 CO -0.00 0.55 -0.13 -0.62 -1.91 0.00 0.00 174.94 172.82 2dud s ASP 99 N -0.99 2.02 -0.53 4.50 2.15 0.11 -4.92 116.67 119.02 2dud s ASP 99 Ca 0.28 -0.34 -0.16 0.00 0.43 0.00 0.00 52.55 52.75 2dud s ASP 99 Cb -0.19 -0.92 0.12 0.00 -0.30 0.00 0.00 42.92 41.64 2dud s ASP 99 CO 0.17 0.03 0.49 -0.31 -0.17 0.00 0.00 175.17 175.38 2dud s TYR 100 N 0.75 3.25 0.18 -5.34 1.51 -1.26 0.87 117.35 117.31 2dud s TYR 100 Ca -0.13 -1.25 -0.30 0.00 -1.01 0.00 0.00 57.07 54.39 2dud s TYR 100 Cb -0.16 -3.72 -0.08 0.00 -0.11 0.00 0.00 41.96 37.90 2dud s TYR 100 CO 0.03 -0.99 1.07 0.20 -1.11 0.00 0.00 175.55 174.75 2dud s GLY 101 N 3.47 2.89 -0.23 0.71 0.00 0.13 -4.95 107.32 109.34 2dud s GLY 101 Ca 0.03 0.78 -0.03 0.00 0.00 0.00 0.00 44.72 45.50 2dud s GLY 101 CO 0.03 1.60 0.08 -0.54 0.00 0.00 0.00 173.10 174.27 2dud s GLU 102 N -0.43 0.44 0.07 2.90 2.02 -1.26 -0.97 118.70 121.47 2dud s GLU 102 Ca 0.48 -0.49 0.01 0.00 0.02 0.00 0.00 54.97 54.99 2dud s GLU 102 Cb -0.29 -1.83 0.01 0.00 0.10 0.00 0.00 34.13 32.12 2dud s GLU 102 CO 0.34 -0.79 0.08 2.48 0.02 0.00 0.00 175.26 177.39 2dud n TYR 103 N 5.10 -2.38 -4.77 1.61 0.18 -0.84 -4.84 117.16 111.22 2dud n TYR 103 Ca -0.07 -0.26 -0.24 0.00 1.88 0.00 0.00 57.90 59.22 2dud n TYR 103 Cb 0.45 -0.06 -0.15 0.00 -0.38 0.00 0.00 39.34 39.20 2dud n TYR 103 CO 0.00 0.00 0.00 1.41 -2.08 0.00 0.00 176.86 176.19 2dud s MET 104 N -2.29 1.34 -0.00 -3.48 1.75 -1.26 -1.76 119.30 113.60 2dud s MET 104 Ca 0.06 -0.62 0.10 0.00 -1.25 0.00 0.00 55.69 53.99 2dud s MET 104 Cb -0.00 -1.31 -0.12 0.00 2.84 0.00 0.00 34.83 36.24 2dud s MET 104 CO 0.04 0.36 0.41 -0.40 -0.65 0.00 0.00 175.02 174.77 2dud n ASP 105 N 2.61 0.85 0.00 1.11 5.68 -1.08 -4.80 116.55 120.93 2dud n ASP 105 Ca -0.15 -0.62 0.00 0.00 -0.50 0.00 0.00 54.79 53.53 2dud n ASP 105 Cb 0.54 1.09 0.00 0.00 -1.14 0.00 0.00 41.12 41.61 2dud n ASP 105 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 2dud n LYS 106 N -1.36 0.00 -0.47 0.11 4.01 -1.26 -4.97 118.16 114.23 2dud n LYS 106 Ca 0.01 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.81 2dud n LYS 106 Cb 0.18 0.00 0.00 0.00 -0.51 0.00 0.00 35.03 34.70 2dud n LYS 106 CO 0.00 0.00 0.00 -1.71 -1.11 0.00 0.00 177.40 174.58 2dud n ASN 107 N 0.00 -0.14 -4.63 4.39 4.05 -1.26 -5.01 115.26 112.65 2dud n ASN 107 Ca 0.00 0.00 -0.26 0.00 0.45 0.00 0.00 54.58 54.77 2dud n ASN 107 Cb 0.00 -0.02 -0.09 0.00 1.23 0.00 0.00 39.78 40.89 2dud n ASN 107 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 177.26 174.75 2dud s ASN 108 N -2.90 4.06 -0.28 1.20 2.20 -1.26 -5.06 114.94 112.90 2dud s ASN 108 Ca 0.00 -1.14 0.01 0.00 -0.94 0.00 0.00 52.86 50.79 2dud s ASN 108 Cb 0.00 -0.45 0.06 0.00 -2.00 0.00 0.00 41.25 38.85 2dud s ASN 108 CO 0.00 -0.33 -0.06 -0.69 -2.94 0.00 0.00 177.10 173.08 2dud s VAL 109 N -2.60 2.56 0.31 3.54 1.01 -1.26 -2.62 120.40 121.35 2dud s VAL 109 Ca 0.35 -1.53 0.04 0.00 0.00 0.00 0.00 61.98 60.84 2dud s VAL 109 Cb 0.03 -2.50 -0.06 0.00 0.00 0.00 0.00 36.38 33.86 2dud s VAL 109 CO 0.19 -0.07 0.05 -0.60 0.00 0.00 0.00 175.10 174.66 2dud s ARG 110 N 1.17 1.60 -0.15 2.72 3.52 -0.72 -5.02 118.95 122.06 2dud s ARG 110 Ca -0.07 -1.87 0.00 0.00 -0.13 0.00 0.00 55.73 53.66 2dud s ARG 110 Cb -0.20 -0.82 0.02 0.00 -1.56 0.00 0.00 34.95 32.39 2dud s ARG 110 CO -0.03 -0.17 -0.15 0.50 -0.81 0.00 0.00 175.30 174.64 2dud s ARG 111 N -3.89 2.37 -0.14 5.12 3.52 -1.26 -1.98 118.95 122.69 2dud s ARG 111 Ca 0.35 -0.60 0.02 0.00 -0.13 0.00 0.00 55.73 55.38 2dud s ARG 111 Cb 0.08 -2.17 0.01 0.00 -1.56 0.00 0.00 34.95 31.31 2dud s ARG 111 CO 0.14 -0.24 -0.22 -1.14 -0.81 0.00 0.00 175.30 173.03 2dud s GLN 112 N 1.46 3.01 -0.13 5.12 0.74 -0.14 -4.99 119.66 124.72 2dud s GLN 112 Ca 0.05 -0.85 0.01 0.00 0.05 0.00 0.00 55.36 54.61 2dud s GLN 112 Cb -0.13 -2.44 -0.01 0.00 1.10 0.00 0.00 33.01 31.53 2dud s GLN 112 CO -0.11 -0.03 -0.16 0.00 -0.55 0.00 0.00 175.29 174.44 2dud s ALA 113 N 0.85 2.49 0.21 1.58 0.00 -1.26 0.20 121.76 125.82 2dud s ALA 113 Ca -0.06 -0.96 0.09 0.00 0.00 0.00 0.00 51.96 51.02 2dud s ALA 113 Cb -0.15 -1.14 -0.05 0.00 0.00 0.00 0.00 23.12 21.78 2dud s ALA 113 CO -0.03 0.15 -0.17 -0.08 0.00 0.00 0.00 175.76 175.63 2dud s THR 114 N 0.53 1.95 -0.26 0.00 -1.32 0.25 -4.53 115.64 112.25 2dud s THR 114 Ca -0.10 -2.16 -0.02 0.00 -1.21 0.00 0.00 61.69 58.19 2dud s THR 114 Cb -0.16 -2.04 0.03 0.00 -1.51 0.00 0.00 72.50 68.81 2dud s THR 114 CO 0.04 -0.45 -0.03 -0.89 -2.21 0.00 0.00 174.62 171.08 2dud s THR 115 N -2.55 3.06 -0.42 5.08 2.01 -0.14 0.05 115.64 122.74 2dud s THR 115 Ca 0.22 -1.00 -0.18 0.00 0.31 0.00 0.00 61.69 61.04 2dud s THR 115 Cb -0.03 -2.58 0.02 0.00 0.01 0.00 0.00 72.50 69.92 2dud s THR 115 CO 0.09 0.15 0.46 -0.63 -0.69 0.00 0.00 174.62 174.00 2dud s ILE 116 N 1.35 5.05 0.06 1.82 1.01 0.66 -2.11 121.20 129.04 2dud s ILE 116 Ca 0.00 -0.25 -0.27 0.00 0.00 0.00 0.00 60.65 60.14 2dud s ILE 116 Cb -0.17 -4.05 -0.05 0.00 0.01 0.00 0.00 42.46 38.20 2dud s ILE 116 CO -0.03 -0.43 0.84 -0.63 0.00 0.00 0.00 174.94 174.69 2dud s ILE 117 N 2.23 4.67 -0.06 2.92 1.09 -0.73 -0.93 121.20 130.40 2dud s ILE 117 Ca 0.14 1.78 0.11 0.00 -1.10 0.00 0.00 60.65 61.58 2dud s ILE 117 Cb -0.17 -4.19 -0.17 0.00 -1.06 0.00 0.00 42.46 36.88 2dud s ILE 117 CO 0.14 0.34 0.17 0.00 -0.10 0.00 0.00 174.94 175.49 2dud n ALA 118 N 2.88 2.14 -3.42 9.38 0.00 0.01 -4.62 120.51 126.87 2dud n ALA 118 Ca -0.01 -0.49 -0.12 0.00 0.00 0.00 0.00 53.44 52.82 2dud n ALA 118 Cb 0.50 -0.24 -0.10 0.00 0.00 0.00 0.00 19.45 19.61 2dud n ALA 118 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 2dud s ASP 119 N -3.84 -0.45 -0.04 0.00 2.15 -1.16 -5.03 116.67 108.29 2dud s ASP 119 Ca -0.05 0.85 0.03 0.00 0.43 0.00 0.00 52.55 53.80 2dud s ASP 119 Cb 0.06 0.82 0.01 0.00 -0.30 0.00 0.00 42.92 43.50 2dud s ASP 119 CO 0.49 -0.16 -0.12 0.21 -0.17 0.00 0.00 175.17 175.43 2dud s ASN 120 N 0.56 1.61 -0.25 -0.34 3.84 -1.26 -2.23 114.94 116.87 2dud s ASN 120 Ca -0.03 -0.26 0.02 0.00 0.21 0.00 0.00 52.86 52.81 2dud s ASN 120 Cb -0.04 -0.55 0.05 0.00 -0.55 0.00 0.00 41.25 40.15 2dud s ASN 120 CO -0.03 0.07 -0.12 -0.63 -2.79 0.00 0.00 177.10 173.60 2dud s ILE 121 N 0.34 2.20 0.05 -5.21 1.01 0.11 -4.96 121.20 114.73 2dud s ILE 121 Ca -0.07 -1.48 -0.19 0.00 0.00 0.00 0.00 60.65 58.91 2dud s ILE 121 Cb -0.12 -2.22 -0.06 0.00 0.01 0.00 0.00 42.46 40.07 2dud s ILE 121 CO 0.02 0.08 0.55 -0.51 0.00 0.00 0.00 174.94 175.08 2dud s ILE 122 N 1.15 4.82 -2.84 2.92 2.07 -1.26 -1.35 121.20 126.70 2dud s ILE 122 Ca -0.06 1.16 0.25 0.00 -1.41 0.00 0.00 60.65 60.59 2dud s ILE 122 Cb -0.19 -3.87 0.30 0.00 0.13 0.00 0.00 42.46 38.83 2dud s ILE 122 CO -0.06 0.54 1.41 0.49 -1.91 0.00 0.00 174.94 175.40