#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uff s SER 2 N 0.00 3.53 0.37 1.61 0.15 -1.26 -5.12 113.70 112.98 1uff s SER 2 Ca 0.00 -2.04 0.08 0.00 0.70 0.00 0.00 55.95 54.68 1uff s SER 2 Cb 0.00 -0.70 -0.07 0.00 -1.71 0.00 0.00 66.02 63.54 1uff s SER 2 CO 0.00 -0.34 -0.03 -0.55 1.20 0.00 0.00 173.24 173.52 1uff s SER 3 N 1.15 3.64 0.00 5.45 0.15 -1.26 -5.01 113.70 117.83 1uff s SER 3 Ca 0.14 -1.30 0.00 0.00 0.70 0.00 0.00 55.95 55.50 1uff s SER 3 Cb -0.21 -0.34 0.00 0.00 -1.71 0.00 0.00 66.02 63.76 1uff s SER 3 CO -0.11 -0.37 0.00 0.61 1.20 0.00 0.00 173.24 174.57 1uff n GLY 4 N -0.86 -1.59 3.47 9.45 0.00 -1.26 -5.12 105.19 109.27 1uff n GLY 4 Ca -0.05 0.53 -0.11 0.00 0.00 0.00 0.00 46.02 46.39 1uff n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1uff s SER 5 N -3.28 -0.50 0.21 1.61 1.04 -1.26 -4.07 113.70 107.45 1uff s SER 5 Ca 0.00 -0.11 -0.13 0.00 0.48 0.00 0.00 55.95 56.19 1uff s SER 5 Cb 0.00 0.61 0.00 0.00 0.10 0.00 0.00 66.02 66.73 1uff s SER 5 CO 0.00 -1.01 0.45 -0.44 0.98 0.00 0.00 173.24 173.22 1uff s SER 6 N -2.78 -0.11 0.11 7.02 0.01 -0.94 -4.92 113.70 112.09 1uff s SER 6 Ca 0.03 -0.77 0.07 0.00 1.31 0.00 0.00 55.95 56.58 1uff s SER 6 Cb -0.01 0.55 -0.04 0.00 0.21 0.00 0.00 66.02 66.73 1uff s SER 6 CO -0.10 -1.05 -0.17 -0.83 0.41 0.00 0.00 173.24 171.50 1uff s GLY 7 N -2.96 1.11 0.01 3.44 0.00 -1.26 0.21 107.32 107.88 1uff s GLY 7 Ca 0.17 -1.23 0.00 0.00 0.00 0.00 0.00 44.72 43.66 1uff s GLY 7 CO 0.03 -1.26 -0.02 -0.19 0.00 0.00 0.00 173.10 171.66 1uff s TYR 8 N -1.61 0.18 -0.19 1.90 1.51 0.43 -4.15 117.35 115.42 1uff s TYR 8 Ca 0.06 -0.30 -0.07 0.00 -1.01 0.00 0.00 57.07 55.75 1uff s TYR 8 Cb -0.08 -0.12 -0.04 0.00 -0.11 0.00 0.00 41.96 41.61 1uff s TYR 8 CO 0.04 -0.10 0.05 0.50 -1.11 0.00 0.00 175.55 174.92 1uff s ARG 9 N -0.84 3.89 0.07 -0.62 3.52 -1.19 0.17 118.95 123.95 1uff s ARG 9 Ca -0.09 -0.38 -0.31 0.00 -0.13 0.00 0.00 55.73 54.82 1uff s ARG 9 Cb -0.06 -3.19 -0.06 0.00 -1.56 0.00 0.00 34.95 30.08 1uff s ARG 9 CO -0.01 0.21 1.29 0.00 -0.81 0.00 0.00 175.30 175.98 1uff s ALA 10 N 0.53 3.49 -0.15 6.12 0.00 -1.07 0.74 121.76 131.41 1uff s ALA 10 Ca 0.02 0.95 -0.26 0.00 0.00 0.00 0.00 51.96 52.67 1uff s ALA 10 Cb -0.13 -3.50 -0.23 0.00 0.00 0.00 0.00 23.12 19.26 1uff s ALA 10 CO 0.01 -0.56 0.63 -0.07 0.00 0.00 0.00 175.76 175.77 1uff h LEU 11 N 6.98 0.00 -9.13 0.00 3.38 -1.80 -2.24 115.31 112.51 1uff h LEU 11 Ca -0.41 -0.85 -0.59 0.00 0.09 0.00 0.00 57.88 56.11 1uff h LEU 11 Cb 1.21 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.81 1uff h LEU 11 CO 0.84 1.06 -0.77 -0.31 0.09 0.00 0.00 178.44 179.35 1uff s TYR 12 N -2.21 2.20 -0.13 1.13 2.02 -1.26 -4.50 117.35 114.60 1uff s TYR 12 Ca -0.20 -0.37 -0.29 0.00 -0.37 0.00 0.00 57.07 55.84 1uff s TYR 12 Cb -0.01 -0.98 -0.02 0.00 -0.40 0.00 0.00 41.96 40.54 1uff s TYR 12 CO 0.63 0.62 1.26 -1.25 -1.57 0.00 0.00 175.55 175.25 1uff s PRO 13 N -3.37 4.26 0.08 -1.71 0.04 -1.26 -3.99 135.00 129.05 1uff s PRO 13 Ca 0.27 1.68 0.07 0.00 0.04 0.00 0.00 61.00 63.06 1uff s PRO 13 Cb -0.05 -3.72 -0.04 0.00 0.04 0.00 0.00 34.50 30.74 1uff s PRO 13 CO 0.13 -0.65 -0.12 0.12 0.04 0.00 0.00 177.00 176.52 1uff s PHE 14 N 3.18 2.70 0.21 0.56 5.36 -0.68 -4.94 117.98 124.37 1uff s PHE 14 Ca 0.56 -0.17 0.06 0.00 -0.96 0.00 0.00 56.93 56.41 1uff s PHE 14 Cb -0.23 -1.45 -0.04 0.00 -0.34 0.00 0.00 43.02 40.97 1uff s PHE 14 CO 0.17 0.38 0.20 -1.21 -1.46 0.00 0.00 175.22 173.31 1uff s GLU 15 N -1.96 3.03 -0.23 10.12 0.41 -1.26 -2.61 118.70 126.19 1uff s GLU 15 Ca 0.19 -0.91 -0.02 0.00 -0.41 0.00 0.00 54.97 53.81 1uff s GLU 15 Cb -0.11 -2.67 0.01 0.00 -1.78 0.00 0.00 34.13 29.58 1uff s GLU 15 CO 0.11 0.44 -0.07 0.00 -0.49 0.00 0.00 175.26 175.26 1uff s ALA 16 N -1.95 2.71 0.30 5.21 0.00 -1.26 -4.80 121.76 121.97 1uff s ALA 16 Ca 0.32 -1.31 0.07 0.00 0.00 0.00 0.00 51.96 51.05 1uff s ALA 16 Cb -0.09 -1.64 0.47 0.00 0.00 0.00 0.00 23.12 21.86 1uff s ALA 16 CO 0.25 -0.60 1.71 0.00 0.00 0.00 0.00 175.76 177.12 1uff h ARG 17 N 8.05 0.22 -3.87 0.00 3.08 -1.93 -3.46 114.38 116.48 1uff h ARG 17 Ca -0.38 -0.10 -0.10 0.00 0.07 0.00 0.00 59.98 59.46 1uff h ARG 17 Cb 1.13 -0.00 -0.11 0.00 0.08 0.00 0.00 29.97 31.07 1uff h ARG 17 CO 0.60 0.60 -0.27 -0.80 -1.07 0.00 0.00 179.97 179.03 1uff s ASN 18 N -6.88 -0.01 0.30 7.04 0.01 -1.26 -5.02 114.94 109.12 1uff s ASN 18 Ca -0.04 -0.95 0.05 0.00 -0.71 0.00 0.00 52.86 51.21 1uff s ASN 18 Cb 0.13 0.49 0.76 0.00 0.41 0.00 0.00 41.25 43.05 1uff s ASN 18 CO 0.77 -0.99 1.73 -0.74 -1.51 0.00 0.00 177.10 176.36 1uff h HIS 19 N 2.42 0.87 -0.99 2.20 2.76 -1.94 1.00 115.15 121.47 1uff h HIS 19 Ca -0.30 0.04 0.28 0.00 -2.20 0.00 0.00 60.37 58.19 1uff h HIS 19 Cb 1.24 -0.24 -0.04 0.00 1.55 0.00 0.00 27.41 29.92 1uff h HIS 19 CO 0.39 0.07 0.71 -0.44 -1.30 0.00 0.00 177.93 177.36 1uff h ASP 20 N 0.56 0.04 -3.08 3.26 5.19 -1.96 -3.39 116.42 117.04 1uff h ASP 20 Ca 0.58 0.01 -0.60 0.00 -0.62 0.00 0.00 57.03 56.40 1uff h ASP 20 Cb 1.03 -0.00 -0.04 0.00 0.18 0.00 0.00 39.33 40.50 1uff h ASP 20 CO -0.46 0.01 -0.33 -1.61 -3.12 0.00 0.00 179.24 173.73 1uff s GLU 21 N -5.01 3.63 -0.05 3.56 2.02 0.35 0.72 118.70 123.92 1uff s GLU 21 Ca -0.05 -0.06 -0.03 0.00 0.02 0.00 0.00 54.97 54.85 1uff s GLU 21 Cb 0.22 -2.95 -0.04 0.00 0.10 0.00 0.00 34.13 31.47 1uff s GLU 21 CO 0.78 0.54 0.12 1.41 0.02 0.00 0.00 175.26 178.14 1uff s MET 22 N -2.29 3.28 -0.17 1.61 -2.45 -1.24 -4.43 119.30 113.61 1uff s MET 22 Ca 0.36 -0.32 -0.01 0.00 -1.25 0.00 0.00 55.69 54.46 1uff s MET 22 Cb -0.13 -3.02 -0.01 0.00 1.25 0.00 0.00 34.83 32.92 1uff s MET 22 CO 0.22 0.70 -0.11 -1.54 1.05 0.00 0.00 175.02 175.34 1uff s SER 23 N -1.51 3.98 0.20 1.11 1.04 -1.26 -4.19 113.70 113.07 1uff s SER 23 Ca 0.21 -0.40 -0.05 0.00 0.48 0.00 0.00 55.95 56.19 1uff s SER 23 Cb -0.12 -1.64 -0.03 0.00 0.10 0.00 0.00 66.02 64.33 1uff s SER 23 CO 0.11 0.07 0.22 0.72 0.98 0.00 0.00 173.24 175.35 1uff s PHE 24 N 0.91 0.83 -0.03 5.02 -0.12 -1.07 -4.97 117.98 118.54 1uff s PHE 24 Ca -0.02 -1.12 0.05 0.00 -0.05 0.00 0.00 56.93 55.78 1uff s PHE 24 Cb -0.15 -0.31 -0.01 0.00 -0.63 0.00 0.00 43.02 41.93 1uff s PHE 24 CO -0.00 -0.71 -0.17 -0.80 -0.05 0.00 0.00 175.22 173.48 1uff s ASN 25 N -3.08 2.08 0.00 1.98 0.01 -1.26 -1.69 114.94 112.97 1uff s ASN 25 Ca 0.30 -0.33 -0.40 0.00 -0.71 0.00 0.00 52.86 51.72 1uff s ASN 25 Cb 0.05 -0.45 -0.20 0.00 0.41 0.00 0.00 41.25 41.06 1uff s ASN 25 CO 0.08 0.17 1.08 -1.54 -1.51 0.00 0.00 177.10 175.38 1uff n SER 26 N 2.96 0.04 -0.25 -1.22 3.41 -1.26 -3.20 113.62 114.11 1uff n SER 26 Ca -0.17 1.16 0.00 0.00 -0.26 0.00 0.00 58.87 59.60 1uff n SER 26 Cb 0.53 -0.93 0.00 0.00 -0.26 0.00 0.00 64.21 63.56 1uff n SER 26 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1uff n GLY 27 N 1.54 0.64 2.98 5.00 0.00 -0.84 -4.95 105.19 109.56 1uff n GLY 27 Ca 0.20 -0.16 -0.14 0.00 0.00 0.00 0.00 46.02 45.92 1uff n GLY 27 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1uff s ASP 28 N -1.81 0.04 -0.00 1.61 1.01 -1.19 -5.01 116.67 111.31 1uff s ASP 28 Ca 0.00 0.46 -0.30 0.00 0.71 0.00 0.00 52.55 53.42 1uff s ASP 28 Cb 0.00 0.39 -0.04 0.00 1.01 0.00 0.00 42.92 44.28 1uff s ASP 28 CO 0.00 -0.19 1.19 -0.63 0.21 0.00 0.00 175.17 175.76 1uff s ILE 29 N 1.61 4.19 -0.12 0.77 -1.09 -1.26 -2.61 121.20 122.68 1uff s ILE 29 Ca -0.05 1.54 0.01 0.00 -2.23 0.00 0.00 60.65 59.92 1uff s ILE 29 Cb -0.11 -3.99 -0.01 0.00 -1.58 0.00 0.00 42.46 36.77 1uff s ILE 29 CO -0.08 0.06 -0.16 -0.63 -1.23 0.00 0.00 174.94 172.91 1uff s ILE 30 N 1.67 2.82 -0.86 2.92 1.01 0.44 -4.81 121.20 124.39 1uff s ILE 30 Ca 0.57 -0.75 -0.21 0.00 0.00 0.00 0.00 60.65 60.26 1uff s ILE 30 Cb -0.27 -2.16 0.09 0.00 0.01 0.00 0.00 42.46 40.13 1uff s ILE 30 CO 0.25 0.53 1.16 -1.10 0.00 0.00 0.00 174.94 175.79 1uff s GLN 31 N 0.36 3.44 -0.41 2.79 1.11 -1.19 0.16 119.66 125.92 1uff s GLN 31 Ca -0.13 -1.27 -0.29 0.00 0.01 0.00 0.00 55.36 53.68 1uff s GLN 31 Cb -0.16 -4.78 0.01 0.00 -1.01 0.00 0.00 33.01 27.07 1uff s GLN 31 CO 0.06 -1.90 1.41 0.08 0.01 0.00 0.00 175.29 174.95 1uff s VAL 32 N 3.76 3.91 -1.18 1.09 1.01 0.13 -1.34 120.40 127.79 1uff s VAL 32 Ca 0.33 0.94 -0.21 0.00 0.00 0.00 0.00 61.98 63.04 1uff s VAL 32 Cb -0.07 -4.20 0.02 0.00 0.00 0.00 0.00 36.38 32.13 1uff s VAL 32 CO -0.03 -0.74 1.73 -0.62 0.00 0.00 0.00 175.10 175.44 1uff s ASP 33 N 3.89 6.25 0.29 3.32 -1.08 -0.92 -2.20 116.67 126.21 1uff s ASP 33 Ca 0.61 -1.90 0.03 0.00 -0.52 0.00 0.00 52.55 50.77 1uff s ASP 33 Cb -0.14 -2.58 0.71 0.00 -1.46 0.00 0.00 42.92 39.46 1uff s ASP 33 CO 0.32 -1.77 1.68 -0.33 0.52 0.00 0.00 175.17 175.59 1uff h GLU 34 N 8.85 0.31 -0.22 4.34 4.39 -1.85 0.54 114.58 130.94 1uff h GLU 34 Ca 0.31 -0.02 0.05 0.00 0.34 0.00 0.00 59.36 60.05 1uff h GLU 34 Cb 0.93 -0.07 -0.07 0.00 -0.10 0.00 0.00 28.75 29.43 1uff h GLU 34 CO 1.38 0.21 -0.41 0.87 -1.16 0.00 0.00 179.01 179.90 1uff h LYS 35 N 0.32 -0.41 -6.51 2.33 1.57 -1.87 -3.39 116.57 108.61 1uff h LYS 35 Ca 0.55 0.03 -0.53 0.00 -1.87 0.00 0.00 60.65 58.83 1uff h LYS 35 Cb 1.07 0.09 0.04 0.00 0.08 0.00 0.00 32.23 33.51 1uff h LYS 35 CO -0.57 -0.27 1.06 0.99 -0.57 0.00 0.00 179.45 180.09 1uff s THR 36 N -5.89 2.62 0.07 -0.16 2.01 0.18 -4.99 115.64 109.48 1uff s THR 36 Ca -0.15 0.17 0.02 0.00 0.31 0.00 0.00 61.69 62.04 1uff s THR 36 Cb 0.10 -3.11 -0.03 0.00 0.01 0.00 0.00 72.50 69.47 1uff s THR 36 CO 0.65 0.00 -0.07 -0.69 -0.69 0.00 0.00 174.62 173.82 1uff s VAL 37 N 2.49 0.61 0.00 3.82 1.01 -1.26 -4.78 120.40 122.28 1uff s VAL 37 Ca 0.78 -1.52 0.00 0.00 0.00 0.00 0.00 61.98 61.24 1uff s VAL 37 Cb -0.45 -1.16 0.00 0.00 0.00 0.00 0.00 36.38 34.77 1uff s VAL 37 CO 0.35 -0.64 0.00 0.61 0.00 0.00 0.00 175.10 175.42 1uff n GLY 38 N 0.68 -0.66 3.59 4.51 0.00 -1.26 -5.15 105.19 106.90 1uff n GLY 38 Ca -0.17 0.57 -0.30 0.00 0.00 0.00 0.00 46.02 46.12 1uff n GLY 38 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1uff s GLU 39 N 1.01 0.14 0.00 1.61 0.41 -1.26 -5.01 118.70 115.59 1uff s GLU 39 Ca 0.00 1.26 0.00 0.00 -0.41 0.00 0.00 54.97 55.82 1uff s GLU 39 Cb 0.00 -1.65 0.00 0.00 -1.78 0.00 0.00 34.13 30.70 1uff s GLU 39 CO 0.00 -3.14 0.10 -0.35 -0.49 0.00 0.00 175.26 171.38 1uff n PRO 40 N -4.56 0.00 -1.22 0.39 -0.04 -1.26 -4.24 135.00 124.08 1uff n PRO 40 Ca 0.08 0.00 -0.27 0.00 -0.04 0.00 0.00 63.50 63.27 1uff n PRO 40 Cb 0.53 -0.53 -0.09 0.00 -0.04 0.00 0.00 33.50 33.37 1uff n PRO 40 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1uff n GLY 41 N 1.84 3.77 3.12 0.55 0.00 -1.26 -4.79 105.19 108.42 1uff n GLY 41 Ca 0.00 -1.42 -0.12 0.00 0.00 0.00 0.00 46.02 44.49 1uff n GLY 41 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1uff s TRP 42 N 1.41 -0.09 -0.05 1.61 0.52 -1.26 -3.97 118.94 117.09 1uff s TRP 42 Ca 0.68 0.19 0.03 0.00 0.02 0.00 0.00 56.10 57.01 1uff s TRP 42 Cb 0.25 0.02 0.01 0.00 -1.15 0.00 0.00 33.47 32.59 1uff s TRP 42 CO -0.04 -0.23 -0.13 -0.51 0.02 0.00 0.00 176.95 176.05 1uff s LEU 43 N -0.80 1.75 -0.09 2.99 1.43 0.61 -4.77 118.68 119.80 1uff s LEU 43 Ca -0.09 -0.30 -0.06 0.00 -1.03 0.00 0.00 54.13 52.65 1uff s LEU 43 Cb -0.05 -0.84 -0.04 0.00 0.03 0.00 0.00 46.19 45.29 1uff s LEU 43 CO 0.01 0.08 0.14 -0.47 0.23 0.00 0.00 176.35 176.34 1uff s TYR 44 N 0.41 3.55 0.07 0.29 5.04 -1.26 -1.12 117.35 124.33 1uff s TYR 44 Ca -0.10 0.46 -0.21 0.00 -2.44 0.00 0.00 57.07 54.78 1uff s TYR 44 Cb -0.14 -1.90 0.05 0.00 0.35 0.00 0.00 41.96 40.32 1uff s TYR 44 CO 0.03 0.70 0.50 0.20 -1.34 0.00 0.00 175.55 175.63 1uff s GLY 45 N -1.24 -0.40 -0.25 8.97 0.00 -1.23 -2.17 107.32 111.00 1uff s GLY 45 Ca 0.18 0.47 -0.02 0.00 0.00 0.00 0.00 44.72 45.34 1uff s GLY 45 CO 0.07 0.18 -0.04 -0.56 0.00 0.00 0.00 173.10 172.75 1uff s SER 46 N -2.14 4.43 0.44 1.64 0.01 -0.45 -3.66 113.70 113.97 1uff s SER 46 Ca -0.04 -0.86 0.06 0.00 1.31 0.00 0.00 55.95 56.43 1uff s SER 46 Cb -0.00 -1.69 -0.04 0.00 0.21 0.00 0.00 66.02 64.50 1uff s SER 46 CO -0.04 -0.14 0.19 0.12 0.41 0.00 0.00 173.24 173.78 1uff s PHE 47 N 1.35 2.38 -0.37 2.43 5.36 0.37 -3.19 117.98 126.30 1uff s PHE 47 Ca 0.00 -0.67 -0.33 0.00 -0.96 0.00 0.00 56.93 54.97 1uff s PHE 47 Cb -0.17 -1.91 -0.14 0.00 -0.34 0.00 0.00 43.02 40.46 1uff s PHE 47 CO -0.04 0.10 1.60 1.04 -1.46 0.00 0.00 175.22 176.46 1uff n GLN 48 N -1.31 0.00 -3.25 10.12 6.02 -1.26 0.18 117.38 127.88 1uff n GLN 48 Ca -0.03 0.00 -0.22 0.00 -0.01 0.00 0.00 57.00 56.74 1uff n GLN 48 Cb 0.65 -1.12 -0.04 0.00 1.02 0.00 0.00 30.24 30.74 1uff n GLN 48 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1uff n GLY 49 N 5.58 -0.33 2.67 1.08 0.00 -1.26 -4.84 105.19 108.10 1uff n GLY 49 Ca 0.41 0.04 -0.20 0.00 0.00 0.00 0.00 46.02 46.27 1uff n GLY 49 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1uff s ASN 50 N -2.33 1.12 -0.18 1.61 0.01 0.47 -5.11 114.94 110.53 1uff s ASN 50 Ca 0.43 0.08 -0.03 0.00 -0.71 0.00 0.00 52.86 52.63 1uff s ASN 50 Cb -0.25 -0.14 0.06 0.00 0.41 0.00 0.00 41.25 41.33 1uff s ASN 50 CO 0.53 -0.25 0.05 -0.36 -1.51 0.00 0.00 177.10 175.56 1uff s PHE 51 N 2.15 0.78 0.09 2.20 0.08 -1.26 0.14 117.98 122.16 1uff s PHE 51 Ca 0.05 -0.68 -0.02 0.00 0.12 0.00 0.00 56.93 56.39 1uff s PHE 51 Cb -0.12 -0.92 0.01 0.00 -0.57 0.00 0.00 43.02 41.42 1uff s PHE 51 CO -0.03 -0.57 0.16 0.41 -0.10 0.00 0.00 175.22 175.08 1uff n GLY 52 N 5.12 2.21 3.46 4.36 0.00 -1.24 -4.67 105.19 114.43 1uff n GLY 52 Ca -0.08 -1.21 -0.33 0.00 0.00 0.00 0.00 46.02 44.39 1uff n GLY 52 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1uff s TRP 53 N -6.28 2.93 0.29 1.61 0.52 0.22 -3.47 118.94 114.77 1uff s TRP 53 Ca 0.05 -0.38 0.10 0.00 0.02 0.00 0.00 56.10 55.90 1uff s TRP 53 Cb -0.01 -1.88 -0.05 0.00 -1.15 0.00 0.00 33.47 30.38 1uff s TRP 53 CO 0.04 -0.05 -0.15 -0.59 0.02 0.00 0.00 176.95 176.21 1uff s PHE 54 N 0.19 2.24 0.35 -1.98 -0.71 -0.27 -3.67 117.98 114.14 1uff s PHE 54 Ca -0.04 -0.43 -0.26 0.00 -1.04 0.00 0.00 56.93 55.16 1uff s PHE 54 Cb -0.14 -1.09 -0.09 0.00 -1.21 0.00 0.00 43.02 40.48 1uff s PHE 54 CO 0.04 0.62 1.06 -1.25 -1.34 0.00 0.00 175.22 174.35 1uff s PRO 55 N -3.57 4.34 -1.12 1.99 0.04 -1.26 -0.29 135.00 135.13 1uff s PRO 55 Ca 0.30 1.61 -0.07 0.00 0.04 0.00 0.00 61.00 62.89 1uff s PRO 55 Cb -0.02 -2.78 0.01 0.00 0.04 0.00 0.00 34.50 31.74 1uff s PRO 55 CO 0.14 -0.01 2.76 0.00 0.04 0.00 0.00 177.00 179.94 1uff n ASN 57 N 2.21 -0.70 0.00 0.00 0.23 -1.26 -4.97 115.26 110.77 1uff n ASN 57 Ca 0.63 -1.38 0.00 0.00 -0.53 0.00 0.00 54.58 53.30 1uff n ASN 57 Cb 0.37 0.24 0.00 0.00 -2.08 0.00 0.00 39.78 38.30 1uff n ASN 57 CO 0.00 0.00 0.00 -1.22 -0.93 0.00 0.00 177.26 175.11 1uff n TYR 58 N -0.17 0.00 -1.72 -2.53 4.02 -1.23 -5.10 117.16 110.43 1uff n TYR 58 Ca -0.17 0.00 -0.29 0.00 -0.01 0.00 0.00 57.90 57.43 1uff n TYR 58 Cb 0.58 0.08 0.12 0.00 -0.02 0.00 0.00 39.34 40.10 1uff n TYR 58 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 176.86 175.99 1uff s VAL 59 N -1.40 1.99 -0.30 -0.72 -7.23 -1.26 -2.55 120.40 108.92 1uff s VAL 59 Ca 0.00 0.00 -0.02 0.00 -1.81 0.00 0.00 61.98 60.15 1uff s VAL 59 Cb 0.00 -2.88 0.10 0.00 0.56 0.00 0.00 36.38 34.16 1uff s VAL 59 CO 0.00 0.00 0.11 -1.83 -0.31 0.00 0.00 175.10 173.07 1uff s GLU 60 N -5.48 0.54 -0.94 4.82 4.04 0.23 -4.78 118.70 117.12 1uff s GLU 60 Ca 0.64 -0.88 -0.32 0.00 0.04 0.00 0.00 54.97 54.45 1uff s GLU 60 Cb -0.12 -1.72 -0.21 0.00 0.02 0.00 0.00 34.13 32.10 1uff s GLU 60 CO 0.51 -0.99 2.64 1.17 -1.84 0.00 0.00 175.26 176.75 1uff n LYS 61 N 4.98 0.03 -1.16 -4.83 4.81 -1.26 -3.20 118.16 117.53 1uff n LYS 61 Ca -0.03 0.00 -0.32 0.00 -0.87 0.00 0.00 58.31 57.09 1uff n LYS 61 Cb 0.42 -1.55 0.11 0.00 0.02 0.00 0.00 35.03 34.03 1uff n LYS 61 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1uff s MET 62 N 8.68 1.91 0.38 1.64 0.23 -1.26 -4.96 119.30 125.92 1uff s MET 62 Ca 1.33 1.40 -0.25 0.00 -1.03 0.00 0.00 55.69 57.14 1uff s MET 62 Cb -1.26 -1.84 -0.09 0.00 -1.53 0.00 0.00 34.83 30.11 1uff s MET 62 CO 0.50 -1.94 1.06 -1.25 -2.03 0.00 0.00 175.02 171.36 1uff s PRO 63 N -4.59 4.24 -0.40 3.16 0.04 -1.26 -5.01 135.00 131.18 1uff s PRO 63 Ca 0.65 1.56 -0.08 0.00 0.04 0.00 0.00 61.00 63.18 1uff s PRO 63 Cb -0.21 -2.65 0.07 0.00 0.04 0.00 0.00 34.50 31.76 1uff s PRO 63 CO 0.53 -0.09 0.22 -1.12 0.04 0.00 0.00 177.00 176.58 1uff s SER 64 N -1.45 5.54 -0.32 6.66 0.01 -1.26 -4.92 113.70 117.96 1uff s SER 64 Ca 0.56 -1.45 -0.08 0.00 1.31 0.00 0.00 55.95 56.29 1uff s SER 64 Cb -0.24 -1.95 0.22 0.00 0.21 0.00 0.00 66.02 64.27 1uff s SER 64 CO 0.30 -0.49 1.16 -1.20 0.41 0.00 0.00 173.24 173.42 1uff n SER 65 N 4.87 -1.26 -3.73 2.44 7.64 -1.26 -5.14 113.62 117.19 1uff n SER 65 Ca -0.10 -0.88 -0.22 0.00 1.01 0.00 0.00 58.87 58.68 1uff n SER 65 Cb 0.43 0.64 -0.18 0.00 -1.01 0.00 0.00 64.21 64.09 1uff n SER 65 CO 0.00 0.00 0.00 -0.70 -3.01 0.00 0.00 175.04 171.33 1uff s GLU 66 N 0.87 0.35 -0.04 1.43 2.12 -1.26 -5.13 118.70 117.04 1uff s GLU 66 Ca 0.23 0.16 0.05 0.00 0.36 0.00 0.00 54.97 55.77 1uff s GLU 66 Cb 0.15 -0.93 -0.01 0.00 0.26 0.00 0.00 34.13 33.60 1uff s GLU 66 CO -0.11 -0.35 -0.19 -0.80 -0.54 0.00 0.00 175.26 173.26 1uff s ASN 67 N 2.04 2.40 -0.54 -1.70 -0.87 -1.26 -5.10 114.94 109.92 1uff s ASN 67 Ca 0.04 -0.39 -0.12 0.00 -1.57 0.00 0.00 52.86 50.82 1uff s ASN 67 Cb -0.13 -0.60 0.14 0.00 -0.02 0.00 0.00 41.25 40.64 1uff s ASN 67 CO -0.05 0.19 0.46 -1.61 -2.57 0.00 0.00 177.10 173.52 1uff s GLU 68 N -0.10 2.81 -0.25 -0.60 2.02 -1.26 -5.00 118.70 116.32 1uff s GLU 68 Ca -0.02 -1.85 -0.12 0.00 0.02 0.00 0.00 54.97 53.01 1uff s GLU 68 Cb -0.11 -4.13 0.09 0.00 0.10 0.00 0.00 34.13 30.08 1uff s GLU 68 CO 0.02 -1.26 0.59 0.21 0.02 0.00 0.00 175.26 174.84 1uff s LYS 69 N 1.28 0.56 -0.78 1.61 2.47 -1.26 -5.10 119.74 118.53 1uff s LYS 69 Ca 0.06 1.19 -0.04 0.00 -1.56 0.00 0.00 55.97 55.62 1uff s LYS 69 Cb -0.26 0.34 0.20 0.00 -1.46 0.00 0.00 37.83 36.65 1uff s LYS 69 CO -0.00 -0.18 0.64 0.00 0.16 0.00 0.00 175.35 175.97 1uff s ALA 70 N 2.08 3.96 -0.01 3.13 0.00 -1.26 -5.02 121.76 124.63 1uff s ALA 70 Ca -0.08 -3.52 0.01 0.00 0.00 0.00 0.00 51.96 48.37 1uff s ALA 70 Cb -0.09 -2.88 0.00 0.00 0.00 0.00 0.00 23.12 20.16 1uff s ALA 70 CO -0.17 -2.15 -0.04 0.08 0.00 0.00 0.00 175.76 173.47 1uff s VAL 71 N -0.59 0.40 0.18 0.00 1.01 -1.26 -5.16 120.40 114.98 1uff s VAL 71 Ca 0.22 -0.16 0.09 0.00 0.00 0.00 0.00 61.98 62.13 1uff s VAL 71 Cb -0.13 -0.37 -0.04 0.00 0.00 0.00 0.00 36.38 35.83 1uff s VAL 71 CO -0.08 0.14 -0.14 -0.94 0.00 0.00 0.00 175.10 174.08 1uff s SER 72 N 0.20 4.04 0.04 3.32 1.04 -1.26 -5.10 113.70 115.98 1uff s SER 72 Ca -0.02 -0.64 -0.30 0.00 0.48 0.00 0.00 55.95 55.47 1uff s SER 72 Cb -0.06 -0.60 -0.05 0.00 0.10 0.00 0.00 66.02 65.41 1uff s SER 72 CO -0.00 0.11 1.17 -2.16 0.98 0.00 0.00 173.24 173.34 1uff s PRO 73 N -2.73 4.44 0.05 4.02 0.04 -1.26 -4.54 135.00 135.02 1uff s PRO 73 Ca 0.23 1.71 0.00 0.00 0.04 0.00 0.00 61.00 62.99 1uff s PRO 73 Cb -0.09 -3.38 0.00 0.00 0.04 0.00 0.00 34.50 31.07 1uff s PRO 73 CO 0.14 -0.24 0.00 1.63 0.04 0.00 0.00 177.00 178.56 1uff n LYS 74 N 4.03 -5.34 -2.37 4.56 4.76 -1.26 -4.79 118.16 117.75 1uff n LYS 74 Ca 0.09 3.85 -0.43 0.00 -2.87 0.00 0.00 58.31 58.95 1uff n LYS 74 Cb 0.47 -4.73 -0.02 0.00 -1.84 0.00 0.00 35.03 28.90 1uff n LYS 74 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1uff s LYS 75 N -0.61 3.52 0.12 1.97 1.02 -1.26 -4.95 119.74 119.55 1uff s LYS 75 Ca 0.00 0.81 -0.33 0.00 0.02 0.00 0.00 55.97 56.47 1uff s LYS 75 Cb 0.00 -4.04 -0.12 0.00 -0.52 0.00 0.00 37.83 33.15 1uff s LYS 75 CO 0.00 -1.64 1.75 0.00 -0.92 0.00 0.00 175.35 174.54 1uff n ALA 76 N 8.95 1.86 -1.78 5.17 0.00 -1.26 -4.94 120.51 128.50 1uff n ALA 76 Ca 0.15 0.36 -0.37 0.00 0.00 0.00 0.00 53.44 53.59 1uff n ALA 76 Cb 0.48 -2.50 -0.06 0.00 0.00 0.00 0.00 19.45 17.38 1uff n ALA 76 CO 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 177.50 177.02 1uff s LEU 77 N 2.12 4.27 0.06 0.00 0.05 -1.26 -5.05 118.68 118.86 1uff s LEU 77 Ca 0.81 1.89 0.00 0.00 0.05 0.00 0.00 54.13 56.88 1uff s LEU 77 Cb -0.58 -4.08 -0.04 0.00 -2.05 0.00 0.00 46.19 39.44 1uff s LEU 77 CO 0.39 -0.19 0.20 -0.76 -0.55 0.00 0.00 176.35 175.44 1uff s LEU 78 N -2.25 4.33 0.90 1.48 1.02 -1.26 -5.11 118.68 117.78 1uff s LEU 78 Ca 0.53 0.26 -0.12 0.00 0.02 0.00 0.00 54.13 54.81 1uff s LEU 78 Cb -0.19 -2.92 0.13 0.00 0.02 0.00 0.00 46.19 43.23 1uff s LEU 78 CO 0.24 0.17 1.13 -2.16 0.02 0.00 0.00 176.35 175.76 1uff s PRO 79 N -2.48 1.27 0.74 1.29 0.04 -1.26 -5.04 135.00 129.56 1uff s PRO 79 Ca 0.34 0.33 -0.11 0.00 0.04 0.00 0.00 61.00 61.61 1uff s PRO 79 Cb -0.13 -1.85 0.04 0.00 0.04 0.00 0.00 34.50 32.60 1uff s PRO 79 CO 0.27 -2.12 1.08 -1.25 0.04 0.00 0.00 177.00 175.02 1uff s PRO 80 N -5.27 2.55 0.02 0.56 0.04 -1.26 -5.08 135.00 126.56 1uff s PRO 80 Ca 0.63 0.81 -0.03 0.00 0.04 0.00 0.00 61.00 62.46 1uff s PRO 80 Cb -0.15 -1.96 -0.01 0.00 0.04 0.00 0.00 34.50 32.42 1uff s PRO 80 CO 0.53 -1.34 0.04 -0.08 0.04 0.00 0.00 177.00 176.20 1uff s THR 81 N -3.09 0.11 0.28 1.26 -1.32 -1.26 -5.17 115.64 106.45 1uff s THR 81 Ca 0.59 -0.91 0.01 0.00 -1.21 0.00 0.00 61.69 60.18 1uff s THR 81 Cb -0.14 -0.48 -0.03 0.00 -1.51 0.00 0.00 72.50 70.35 1uff s THR 81 CO 0.55 -0.50 0.27 0.68 -2.21 0.00 0.00 174.62 173.40 1uff s VAL 82 N -1.73 0.00 0.20 5.08 -7.23 -1.26 -5.18 120.40 110.27 1uff s VAL 82 Ca -0.13 -1.90 -0.23 0.00 -1.81 0.00 0.00 61.98 57.91 1uff s VAL 82 Cb -0.07 -2.50 0.05 0.00 0.56 0.00 0.00 36.38 34.42 1uff s VAL 82 CO -0.01 0.00 0.83 -0.94 -0.31 0.00 0.00 175.10 174.66 1uff s SER 83 N -3.25 -0.26 0.28 4.85 1.04 -1.26 -5.19 113.70 109.92 1uff s SER 83 Ca 0.37 -0.43 -0.11 0.00 0.48 0.00 0.00 55.95 56.26 1uff s SER 83 Cb 0.03 0.59 0.01 0.00 0.10 0.00 0.00 66.02 66.75 1uff s SER 83 CO 0.20 -1.08 0.53 -1.48 0.98 0.00 0.00 173.24 172.38 1uff s LEU 84 N -2.89 0.40 0.20 2.42 0.05 -1.26 -5.19 118.68 112.41 1uff s LEU 84 Ca 0.10 -1.05 -0.13 0.00 0.05 0.00 0.00 54.13 53.11 1uff s LEU 84 Cb -0.03 1.88 0.00 0.00 -2.05 0.00 0.00 46.19 45.99 1uff s LEU 84 CO 0.02 -1.25 0.41 -0.55 -0.55 0.00 0.00 176.35 174.43 1uff s SER 85 N -3.06 -0.09 -0.12 1.48 0.15 -1.26 -5.18 113.70 105.62 1uff s SER 85 Ca 0.23 -0.77 -0.15 0.00 0.70 0.00 0.00 55.95 55.96 1uff s SER 85 Cb -0.01 0.52 0.04 0.00 -1.71 0.00 0.00 66.02 64.85 1uff s SER 85 CO 0.12 -1.01 0.40 0.00 1.20 0.00 0.00 173.24 173.95 1uff s ALA 86 N -3.95 -1.01 0.56 5.45 0.00 -1.26 -5.17 121.76 116.38 1uff s ALA 86 Ca 0.16 1.00 0.07 0.00 0.00 0.00 0.00 51.96 53.20 1uff s ALA 86 Cb 0.01 -0.50 0.06 0.00 0.00 0.00 0.00 23.12 22.70 1uff s ALA 86 CO 0.02 -0.22 0.58 0.95 0.00 0.00 0.00 175.76 177.09 1uff s THR 87 N -0.15 1.83 -0.14 0.00 -4.23 -1.26 -5.15 115.64 106.54 1uff s THR 87 Ca -0.03 -1.27 -0.29 0.00 -1.18 0.00 0.00 61.69 58.92 1uff s THR 87 Cb -0.03 -2.11 0.08 0.00 1.34 0.00 0.00 72.50 71.79 1uff s THR 87 CO 0.02 0.00 0.77 -0.94 -0.54 0.00 0.00 174.62 173.93 1uff s SER 88 N -4.46 -0.62 0.13 3.99 1.04 -1.26 -5.18 113.70 107.35 1uff s SER 88 Ca 0.46 0.86 0.11 0.00 0.48 0.00 0.00 55.95 57.86 1uff s SER 88 Cb -0.04 0.76 -0.04 0.00 0.10 0.00 0.00 66.02 66.81 1uff s SER 88 CO 0.29 -0.44 -0.24 -0.83 0.98 0.00 0.00 173.24 173.00 1uff s GLY 89 N -0.66 1.62 0.48 7.32 0.00 -1.26 -5.14 107.32 109.69 1uff s GLY 89 Ca -0.05 -1.46 -0.08 0.00 0.00 0.00 0.00 44.72 43.12 1uff s GLY 89 CO 0.05 -1.45 0.53 -1.55 0.00 0.00 0.00 173.10 170.68 1uff n PRO 90 N 0.80 -1.25 -4.07 2.90 -0.04 -1.26 -5.11 135.00 126.98 1uff n PRO 90 Ca -0.17 -0.84 -0.09 0.00 -0.04 0.00 0.00 63.50 62.36 1uff n PRO 90 Cb 0.53 -0.66 -0.09 0.00 -0.04 0.00 0.00 33.50 33.24 1uff n PRO 90 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1uff s SER 91 N -2.97 0.23 0.38 3.54 0.01 -1.26 -5.18 113.70 108.45 1uff s SER 91 Ca 0.32 -1.06 0.08 0.00 1.31 0.00 0.00 55.95 56.60 1uff s SER 91 Cb -0.02 0.33 -0.06 0.00 0.21 0.00 0.00 66.02 66.49 1uff s SER 91 CO 0.24 -0.77 0.10 -0.94 0.41 0.00 0.00 173.24 172.27 1uff s SER 92 N -3.00 4.29 0.00 2.44 1.04 -1.26 -5.38 113.70 111.83 1uff s SER 92 Ca 0.20 -1.06 0.00 0.00 0.48 0.00 0.00 55.95 55.57 1uff s SER 92 Cb 0.06 -0.51 0.00 0.00 0.10 0.00 0.00 66.02 65.67 1uff s SER 92 CO -0.00 -0.40 0.00 0.61 0.98 0.00 0.00 173.24 174.42