#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uff n SER 2 N 0.00 -4.53 -4.26 1.61 7.64 -1.26 -5.04 113.62 107.78 1uff n SER 2 Ca 0.00 1.12 -0.14 0.00 1.01 0.00 0.00 58.87 60.85 1uff n SER 2 Cb 0.00 -3.45 -0.10 0.00 -1.01 0.00 0.00 64.21 59.65 1uff n SER 2 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1uff s SER 3 N -0.52 1.20 0.00 6.43 1.04 -1.26 -5.14 113.70 115.45 1uff s SER 3 Ca -0.12 -1.24 0.00 0.00 0.48 0.00 0.00 55.95 55.07 1uff s SER 3 Cb 0.01 0.13 0.00 0.00 0.10 0.00 0.00 66.02 66.26 1uff s SER 3 CO 0.41 -0.62 0.00 0.61 0.98 0.00 0.00 173.24 174.62 1uff n GLY 4 N -0.31 0.29 1.54 7.32 0.00 -1.26 -5.12 105.19 107.66 1uff n GLY 4 Ca -0.04 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.08 1uff n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1uff n SER 5 N 0.00 -8.35 0.01 1.61 2.88 -1.26 -4.99 113.62 103.52 1uff n SER 5 Ca 0.00 1.70 -0.01 0.00 -1.33 0.00 0.00 58.87 59.23 1uff n SER 5 Cb 0.00 -5.19 -0.00 0.00 -0.75 0.00 0.00 64.21 58.27 1uff n SER 5 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1uff n SER 6 N -3.64 0.81 0.00 -3.46 2.88 0.43 -4.74 113.62 105.89 1uff n SER 6 Ca -0.06 0.11 0.00 0.00 -1.33 0.00 0.00 58.87 57.60 1uff n SER 6 Cb 0.62 -0.30 0.00 0.00 -0.75 0.00 0.00 64.21 63.77 1uff n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1uff n GLY 7 N 3.08 1.14 3.57 0.46 0.00 -1.24 -4.93 105.19 107.26 1uff n GLY 7 Ca -0.02 -0.90 -0.26 0.00 0.00 0.00 0.00 46.02 44.84 1uff n GLY 7 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1uff s TYR 8 N 0.00 2.33 -0.27 1.61 1.51 0.87 -3.83 117.35 119.58 1uff s TYR 8 Ca 0.00 -0.77 0.00 0.00 -1.01 0.00 0.00 57.07 55.29 1uff s TYR 8 Cb 0.00 -1.61 0.08 0.00 -0.11 0.00 0.00 41.96 40.31 1uff s TYR 8 CO 0.00 0.30 0.01 0.50 -1.11 0.00 0.00 175.55 175.25 1uff s ARG 9 N -3.77 1.26 -0.12 -0.62 3.52 -0.68 0.64 118.95 119.18 1uff s ARG 9 Ca 0.35 -1.09 -0.37 0.00 -0.13 0.00 0.00 55.73 54.49 1uff s ARG 9 Cb 0.09 -2.48 -0.15 0.00 -1.56 0.00 0.00 34.95 30.86 1uff s ARG 9 CO 0.17 -0.76 1.69 0.00 -0.81 0.00 0.00 175.30 175.60 1uff n ALA 10 N 4.69 0.10 -0.05 6.12 0.00 -0.90 -3.20 120.51 127.28 1uff n ALA 10 Ca -0.07 0.39 -0.16 0.00 0.00 0.00 0.00 53.44 53.60 1uff n ALA 10 Cb 0.44 -2.28 -0.13 0.00 0.00 0.00 0.00 19.45 17.47 1uff n ALA 10 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1uff h LEU 11 N 7.14 0.09 -8.75 0.00 3.38 -1.88 1.42 115.31 116.71 1uff h LEU 11 Ca -0.47 -0.95 -0.49 0.00 0.09 0.00 0.00 57.88 56.06 1uff h LEU 11 Cb 1.30 -0.03 -0.18 0.00 0.09 0.00 0.00 40.66 41.84 1uff h LEU 11 CO 0.92 1.12 -0.78 -0.31 0.09 0.00 0.00 178.44 179.48 1uff s TYR 12 N -2.27 1.68 -0.46 1.13 2.02 -1.26 -4.52 117.35 113.67 1uff s TYR 12 Ca -0.19 -0.50 -0.28 0.00 -0.37 0.00 0.00 57.07 55.73 1uff s TYR 12 Cb -0.01 -0.85 0.01 0.00 -0.40 0.00 0.00 41.96 40.70 1uff s TYR 12 CO 0.71 0.26 1.44 -1.25 -1.57 0.00 0.00 175.55 175.14 1uff s PRO 13 N -2.72 3.46 0.47 -1.71 0.04 -1.26 -3.93 135.00 129.34 1uff s PRO 13 Ca 0.13 0.80 0.03 0.00 0.04 0.00 0.00 61.00 62.00 1uff s PRO 13 Cb -0.06 -4.07 0.01 0.00 0.04 0.00 0.00 34.50 30.43 1uff s PRO 13 CO 0.05 -1.72 0.67 0.12 0.04 0.00 0.00 177.00 176.16 1uff s PHE 14 N 5.78 2.98 0.24 0.56 5.36 -0.13 -4.94 117.98 127.83 1uff s PHE 14 Ca 0.59 -0.04 0.06 0.00 -0.96 0.00 0.00 56.93 56.58 1uff s PHE 14 Cb -0.13 -2.47 -0.05 0.00 -0.34 0.00 0.00 43.02 40.03 1uff s PHE 14 CO 0.30 -0.54 -0.07 -1.21 -1.46 0.00 0.00 175.22 172.24 1uff s GLU 15 N -4.56 1.42 -0.33 10.12 2.02 -1.26 -3.39 118.70 122.72 1uff s GLU 15 Ca 0.53 -1.70 0.01 0.00 0.02 0.00 0.00 54.97 53.83 1uff s GLU 15 Cb -0.10 -0.98 0.10 0.00 0.10 0.00 0.00 34.13 33.25 1uff s GLU 15 CO 0.36 0.04 0.10 0.00 0.02 0.00 0.00 175.26 175.78 1uff s ALA 16 N -3.12 2.07 -0.28 5.21 0.00 -1.25 -4.74 121.76 119.65 1uff s ALA 16 Ca 0.27 -2.06 0.19 0.00 0.00 0.00 0.00 51.96 50.36 1uff s ALA 16 Cb 0.03 -1.77 0.49 0.00 0.00 0.00 0.00 23.12 21.87 1uff s ALA 16 CO 0.09 -1.71 1.08 0.54 0.00 0.00 0.00 175.76 175.77 1uff n ARG 17 N 4.52 1.90 0.04 0.00 5.12 -1.26 -4.87 116.66 122.11 1uff n ARG 17 Ca 0.01 -3.58 -0.01 0.00 -1.93 0.00 0.00 57.85 52.35 1uff n ARG 17 Cb 0.41 -1.64 -0.00 0.00 -1.16 0.00 0.00 32.46 30.07 1uff n ARG 17 CO 0.00 0.00 0.00 -1.71 -1.93 0.00 0.00 177.63 173.99 1uff n ASN 18 N -0.49 1.14 0.00 0.55 5.15 -1.26 -5.10 115.26 115.24 1uff n ASN 18 Ca 0.13 0.15 0.00 0.00 -0.60 0.00 0.00 54.58 54.26 1uff n ASN 18 Cb 0.82 -0.35 0.00 0.00 -0.53 0.00 0.00 39.78 39.71 1uff n ASN 18 CO 0.00 0.00 0.00 1.41 1.40 0.00 0.00 177.26 180.07 1uff n HIS 19 N -3.53 0.00 -2.42 1.20 8.25 -1.26 -4.98 115.22 112.49 1uff n HIS 19 Ca -0.01 0.00 -0.34 0.00 -0.26 0.00 0.00 57.72 57.11 1uff n HIS 19 Cb 0.03 0.00 0.01 0.00 1.12 0.00 0.00 29.99 31.15 1uff n HIS 19 CO 0.00 0.00 0.00 -0.40 0.64 0.00 0.00 176.34 176.58 1uff n ASP 20 N 0.00 6.19 -4.49 0.41 5.68 -1.26 -5.00 116.55 118.08 1uff n ASP 20 Ca 0.00 -3.75 -0.27 0.00 -0.50 0.00 0.00 54.79 50.27 1uff n ASP 20 Cb 0.00 -0.84 -0.11 0.00 -1.14 0.00 0.00 41.12 39.04 1uff n ASP 20 CO 0.00 0.00 0.00 -1.61 -1.33 0.00 0.00 177.20 174.26 1uff s GLU 21 N -3.88 1.77 0.31 0.11 2.02 -1.26 -1.27 118.70 116.50 1uff s GLU 21 Ca 0.47 -1.34 0.09 0.00 0.02 0.00 0.00 54.97 54.21 1uff s GLU 21 Cb 0.34 -2.03 -0.04 0.00 0.10 0.00 0.00 34.13 32.51 1uff s GLU 21 CO -0.24 0.43 0.10 0.00 0.02 0.00 0.00 175.26 175.57 1uff s MET 22 N -2.58 2.40 -0.12 1.61 0.23 -1.26 -4.70 119.30 114.88 1uff s MET 22 Ca 0.21 -1.45 0.02 0.00 -1.03 0.00 0.00 55.69 53.45 1uff s MET 22 Cb -0.09 -2.21 0.01 0.00 -1.53 0.00 0.00 34.83 31.01 1uff s MET 22 CO 0.12 0.23 -0.19 -1.54 -2.03 0.00 0.00 175.02 171.60 1uff s SER 23 N -3.79 2.74 -0.01 -1.18 1.04 -1.26 -3.84 113.70 107.41 1uff s SER 23 Ca 0.35 -0.50 -0.03 0.00 0.48 0.00 0.00 55.95 56.25 1uff s SER 23 Cb -0.04 -1.25 -0.00 0.00 0.10 0.00 0.00 66.02 64.82 1uff s SER 23 CO 0.22 0.06 0.06 0.72 0.98 0.00 0.00 173.24 175.28 1uff s PHE 24 N 0.80 0.04 -0.11 5.02 -0.12 -1.22 -4.93 117.98 117.47 1uff s PHE 24 Ca -0.09 -0.08 -0.07 0.00 -0.05 0.00 0.00 56.93 56.64 1uff s PHE 24 Cb -0.16 -0.05 -0.04 0.00 -0.63 0.00 0.00 43.02 42.14 1uff s PHE 24 CO 0.00 -0.14 0.14 -0.80 -0.05 0.00 0.00 175.22 174.37 1uff s ASN 25 N -0.71 6.36 0.57 1.98 -0.87 -1.26 -0.96 114.94 120.04 1uff s ASN 25 Ca -0.08 0.45 -0.18 0.00 -1.57 0.00 0.00 52.86 51.49 1uff s ASN 25 Cb -0.05 -2.05 -0.15 0.00 -0.02 0.00 0.00 41.25 38.99 1uff s ASN 25 CO 0.00 0.40 -0.16 -1.54 -2.57 0.00 0.00 177.10 173.23 1uff n SER 26 N 1.91 -3.77 0.00 -1.22 3.41 -1.25 -1.64 113.62 111.06 1uff n SER 26 Ca -0.19 0.61 0.00 0.00 -0.26 0.00 0.00 58.87 59.02 1uff n SER 26 Cb 0.55 -0.86 0.00 0.00 -0.26 0.00 0.00 64.21 63.64 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 2.57 1.95 3.62 5.00 0.00 0.49 -4.90 105.19 113.92 1uff n GLY 27 Ca 0.07 -0.24 -0.58 0.00 0.00 0.00 0.00 46.02 45.27 1uff n GLY 27 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1uff n ASP 28 N 3.01 1.34 -4.69 1.61 8.00 -0.65 -4.35 116.55 120.82 1uff n ASP 28 Ca 0.00 1.13 -0.42 0.00 0.71 0.00 0.00 54.79 56.21 1uff n ASP 28 Cb 0.00 -1.06 -0.03 0.00 -0.02 0.00 0.00 41.12 40.01 1uff n ASP 28 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1uff s ILE 29 N 1.48 3.77 -0.45 0.53 -1.09 -1.26 -2.11 121.20 122.06 1uff s ILE 29 Ca 0.93 1.16 -0.15 0.00 -2.23 0.00 0.00 60.65 60.36 1uff s ILE 29 Cb -1.14 -3.75 0.06 0.00 -1.58 0.00 0.00 42.46 36.05 1uff s ILE 29 CO 0.59 0.01 0.36 -0.63 -1.23 0.00 0.00 174.94 174.04 1uff s ILE 30 N 2.21 5.19 -0.94 2.92 -1.09 0.21 -4.89 121.20 124.81 1uff s ILE 30 Ca 0.63 -0.95 -0.22 0.00 -2.23 0.00 0.00 60.65 57.88 1uff s ILE 30 Cb -0.31 -4.03 -0.12 0.00 -1.58 0.00 0.00 42.46 36.41 1uff s ILE 30 CO 0.26 -0.49 1.93 0.00 -1.23 0.00 0.00 174.94 175.41 1uff n GLN 31 N 5.17 1.61 -2.38 2.79 3.00 -1.19 -0.09 117.38 126.30 1uff n GLN 31 Ca -0.12 -2.12 -0.40 0.00 -0.01 0.00 0.00 57.00 54.34 1uff n GLN 31 Cb 0.45 -3.23 -0.04 0.00 0.00 0.00 0.00 30.24 27.42 1uff n GLN 31 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 1uff s VAL 32 N 7.13 3.29 -0.73 5.09 1.01 -1.26 -1.29 120.40 133.63 1uff s VAL 32 Ca 0.61 1.29 -0.09 0.00 0.00 0.00 0.00 61.98 63.78 1uff s VAL 32 Cb 0.09 -3.82 0.19 0.00 0.00 0.00 0.00 36.38 32.84 1uff s VAL 32 CO 0.12 0.30 0.62 -1.81 0.00 0.00 0.00 175.10 174.33 1uff s ASP 33 N -0.71 6.12 0.58 3.32 1.11 -0.96 0.16 116.67 126.29 1uff s ASP 33 Ca 0.46 -2.72 0.29 0.00 0.18 0.00 0.00 52.55 50.76 1uff s ASP 33 Cb -0.34 -2.06 1.47 0.00 1.07 0.00 0.00 42.92 43.05 1uff s ASP 33 CO 0.44 -0.50 1.89 -0.33 1.18 0.00 0.00 175.17 177.85 1uff h GLU 34 N 7.52 0.00 0.48 8.23 5.08 -1.85 -0.52 114.58 133.52 1uff h GLU 34 Ca 0.04 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.39 1uff h GLU 34 Cb 1.01 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.24 1uff h GLU 34 CO 0.75 0.00 -0.36 0.87 -1.00 0.00 0.00 179.01 179.27 1uff h LYS 35 N 0.00 -0.79 -6.50 2.33 1.79 -1.93 -3.40 116.57 108.06 1uff h LYS 35 Ca 0.24 0.05 -0.53 0.00 -2.18 0.00 0.00 60.65 58.24 1uff h LYS 35 Cb 1.25 0.18 0.03 0.00 -1.58 0.00 0.00 32.23 32.12 1uff h LYS 35 CO -0.00 -0.53 1.03 0.99 -1.08 0.00 0.00 179.45 179.86 1uff s THR 36 N -6.01 2.76 0.08 -0.16 2.01 -0.20 -4.99 115.64 109.13 1uff s THR 36 Ca -0.17 0.30 0.02 0.00 0.31 0.00 0.00 61.69 62.15 1uff s THR 36 Cb 0.05 -3.19 -0.04 0.00 0.01 0.00 0.00 72.50 69.33 1uff s THR 36 CO 0.63 0.00 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.79 1uff s VAL 37 N 2.47 0.70 0.00 3.82 1.01 -1.26 -4.66 120.40 122.48 1uff s VAL 37 Ca 0.76 -1.62 0.00 0.00 0.00 0.00 0.00 61.98 61.12 1uff s VAL 37 Cb -0.43 -1.30 0.00 0.00 0.00 0.00 0.00 36.38 34.65 1uff s VAL 37 CO 0.34 -0.66 0.00 0.61 0.00 0.00 0.00 175.10 175.38 1uff n GLY 38 N 0.53 -1.43 3.18 4.51 0.00 -1.26 -5.12 105.19 105.60 1uff n GLY 38 Ca -0.16 0.74 -0.35 0.00 0.00 0.00 0.00 46.02 46.25 1uff n GLY 38 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1uff n GLU 39 N 0.00 -0.37 0.00 1.61 4.71 -1.26 -4.98 120.64 120.34 1uff n GLU 39 Ca 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 57.16 57.06 1uff n GLU 39 Cb 0.00 -1.39 0.00 0.00 -1.01 0.00 0.00 31.44 29.04 1uff n GLU 39 CO 0.00 0.00 0.00 -0.35 0.09 0.00 0.00 177.13 176.87 1uff n PRO 40 N 0.40 0.00 -1.28 3.49 -0.04 -1.26 -4.34 135.00 131.96 1uff n PRO 40 Ca 0.01 0.00 -0.32 0.00 -0.04 0.00 0.00 63.50 63.15 1uff n PRO 40 Cb 0.60 -0.18 -0.06 0.00 -0.04 0.00 0.00 33.50 33.82 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 2.21 4.02 3.20 0.55 0.00 -1.26 -4.80 105.19 109.11 1uff n GLY 41 Ca 0.00 -1.48 -0.11 0.00 0.00 0.00 0.00 46.02 44.44 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 1.57 -0.00 -0.02 1.61 0.52 -1.26 -4.04 118.94 117.31 1uff s TRP 42 Ca 0.68 -0.18 0.00 0.00 0.02 0.00 0.00 56.10 56.62 1uff s TRP 42 Cb 0.22 0.01 0.02 0.00 -1.15 0.00 0.00 33.47 32.58 1uff s TRP 42 CO -0.05 -0.45 0.01 -0.51 0.02 0.00 0.00 176.95 175.96 1uff s LEU 43 N -2.05 1.25 -0.14 2.99 1.43 -0.30 -4.79 118.68 117.07 1uff s LEU 43 Ca -0.05 -0.01 -0.10 0.00 -1.03 0.00 0.00 54.13 52.94 1uff s LEU 43 Cb -0.01 -0.16 -0.05 0.00 0.03 0.00 0.00 46.19 46.00 1uff s LEU 43 CO -0.03 -0.09 0.19 -0.47 0.23 0.00 0.00 176.35 176.17 1uff s TYR 44 N 0.90 3.54 0.24 0.29 5.04 -1.26 -2.25 117.35 123.85 1uff s TYR 44 Ca -0.08 0.53 0.02 0.00 -2.44 0.00 0.00 57.07 55.10 1uff s TYR 44 Cb -0.12 -2.10 -0.01 0.00 0.35 0.00 0.00 41.96 40.08 1uff s TYR 44 CO -0.02 0.53 0.28 0.41 -1.34 0.00 0.00 175.55 175.41 1uff n GLY 45 N 2.61 2.77 2.77 8.97 0.00 -1.24 -2.25 105.19 118.82 1uff n GLY 45 Ca -0.17 -1.67 -0.26 0.00 0.00 0.00 0.00 46.02 43.92 1uff n GLY 45 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1uff s SER 46 N -2.60 2.33 0.38 1.61 0.01 -0.41 -3.92 113.70 111.10 1uff s SER 46 Ca 0.24 -0.48 0.08 0.00 1.31 0.00 0.00 55.95 57.10 1uff s SER 46 Cb 0.00 -0.57 -0.07 0.00 0.21 0.00 0.00 66.02 65.59 1uff s SER 46 CO 0.17 -0.24 -0.01 0.12 0.41 0.00 0.00 173.24 173.69 1uff s PHE 47 N 1.88 2.49 -0.38 2.43 5.36 0.37 -3.16 117.98 126.97 1uff s PHE 47 Ca 0.02 -0.58 -0.33 0.00 -0.96 0.00 0.00 56.93 55.08 1uff s PHE 47 Cb -0.15 -1.63 -0.14 0.00 -0.34 0.00 0.00 43.02 40.76 1uff s PHE 47 CO -0.07 0.48 1.57 1.04 -1.46 0.00 0.00 175.22 176.78 1uff n GLN 48 N -0.93 0.00 -2.82 10.12 6.02 -1.26 0.19 117.38 128.70 1uff n GLN 48 Ca -0.05 0.00 -0.14 0.00 -0.01 0.00 0.00 57.00 56.80 1uff n GLN 48 Cb 0.65 -1.13 -0.03 0.00 1.02 0.00 0.00 30.24 30.75 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 5.37 -0.35 2.67 1.08 0.00 -1.26 -4.82 105.19 107.88 1uff n GLY 49 Ca 0.39 0.02 -0.23 0.00 0.00 0.00 0.00 46.02 46.21 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 -2.05 1.87 -0.11 1.61 0.01 0.51 -5.05 114.94 111.73 1uff s ASN 50 Ca 0.28 -0.39 -0.03 0.00 -0.71 0.00 0.00 52.86 52.02 1uff s ASN 50 Cb -0.16 -0.01 0.04 0.00 0.41 0.00 0.00 41.25 41.52 1uff s ASN 50 CO 0.35 -0.33 0.04 -0.36 -1.51 0.00 0.00 177.10 175.29 1uff s PHE 51 N 2.21 0.49 0.05 2.20 0.08 -1.26 0.14 117.98 121.88 1uff s PHE 51 Ca 0.04 -0.23 -0.03 0.00 0.12 0.00 0.00 56.93 56.83 1uff s PHE 51 Cb -0.15 -0.74 0.01 0.00 -0.57 0.00 0.00 43.02 41.56 1uff s PHE 51 CO -0.09 -0.39 0.14 0.41 -0.10 0.00 0.00 175.22 175.19 1uff n GLY 52 N 5.19 1.57 3.65 4.36 0.00 -1.25 -4.72 105.19 113.99 1uff n GLY 52 Ca -0.06 -1.01 -0.37 0.00 0.00 0.00 0.00 46.02 44.57 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 -6.88 3.31 0.28 1.61 0.52 -0.39 -3.66 118.94 113.72 1uff s TRP 53 Ca 0.03 0.30 0.11 0.00 0.02 0.00 0.00 56.10 56.56 1uff s TRP 53 Cb -0.01 -2.36 -0.05 0.00 -1.15 0.00 0.00 33.47 29.90 1uff s TRP 53 CO 0.01 -0.01 -0.17 -0.59 0.02 0.00 0.00 176.95 176.21 1uff s PHE 54 N 1.30 2.21 0.21 -1.98 -0.71 -0.95 -4.46 117.98 113.61 1uff s PHE 54 Ca 0.10 -0.40 -0.30 0.00 -1.04 0.00 0.00 56.93 55.30 1uff s PHE 54 Cb -0.14 -1.02 -0.08 0.00 -1.21 0.00 0.00 43.02 40.57 1uff s PHE 54 CO 0.07 0.64 1.10 -1.25 -1.34 0.00 0.00 175.22 174.44 1uff s PRO 55 N -3.55 4.61 0.37 1.99 0.04 -1.26 -1.15 135.00 136.05 1uff s PRO 55 Ca 0.29 1.75 0.14 0.00 0.04 0.00 0.00 61.00 63.23 1uff s PRO 55 Cb -0.03 -3.24 0.73 0.00 0.04 0.00 0.00 34.50 31.99 1uff s PRO 55 CO 0.14 0.12 1.81 0.00 0.04 0.00 0.00 177.00 179.11 1uff n ASN 57 N -3.96 6.95 0.00 0.00 6.94 -1.26 -3.13 115.26 120.79 1uff n ASN 57 Ca -0.02 -2.52 0.00 0.00 -0.02 0.00 0.00 54.58 52.03 1uff n ASN 57 Cb 0.43 -1.47 0.00 0.00 -2.36 0.00 0.00 39.78 36.37 1uff n ASN 57 CO 0.00 0.00 0.00 -1.22 -1.03 0.00 0.00 177.26 175.01 1uff n TYR 58 N 3.06 -0.75 -2.42 -2.53 4.02 -1.20 -5.13 117.16 112.21 1uff n TYR 58 Ca 0.60 0.00 -0.24 0.00 -0.01 0.00 0.00 57.90 58.26 1uff n TYR 58 Cb 0.56 0.16 0.07 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 -1.31 2.40 -0.06 -0.72 -7.23 -1.18 -3.18 120.40 109.12 1uff s VAL 59 Ca 0.00 -0.47 -0.02 0.00 -1.81 0.00 0.00 61.98 59.68 1uff s VAL 59 Cb 0.00 -2.94 0.04 0.00 0.56 0.00 0.00 36.38 34.04 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 -5.06 -0.01 -0.65 4.82 4.04 -1.19 -4.88 118.70 115.77 1uff s GLU 60 Ca 0.60 0.42 -0.26 0.00 0.04 0.00 0.00 54.97 55.78 1uff s GLU 60 Cb -0.10 -0.34 -0.05 0.00 0.02 0.00 0.00 34.13 33.66 1uff s GLU 60 CO 0.42 -0.28 2.05 0.21 -1.84 0.00 0.00 175.26 175.82 1uff s LYS 61 N 1.95 2.40 0.78 -4.83 2.20 -1.26 -1.68 119.74 119.30 1uff s LYS 61 Ca 0.01 0.62 -0.12 0.00 -0.36 0.00 0.00 55.97 56.11 1uff s LYS 61 Cb -0.12 -4.59 0.07 0.00 -1.51 0.00 0.00 37.83 31.68 1uff s LYS 61 CO -0.04 -3.12 1.14 0.00 -0.36 0.00 0.00 175.35 172.96 1uff s MET 62 N 7.48 1.96 0.87 4.03 0.23 -1.25 -4.99 119.30 127.63 1uff s MET 62 Ca 0.77 1.47 -0.12 0.00 -1.03 0.00 0.00 55.69 56.78 1uff s MET 62 Cb -0.13 -1.84 0.12 0.00 -1.53 0.00 0.00 34.83 31.45 1uff s MET 62 CO 0.17 -1.91 1.12 -1.25 -2.03 0.00 0.00 175.02 171.12 1uff s PRO 63 N -4.43 1.45 0.00 3.16 0.04 -1.26 -4.95 135.00 129.00 1uff s PRO 63 Ca 0.67 0.40 0.00 0.00 0.04 0.00 0.00 61.00 62.11 1uff s PRO 63 Cb -0.22 -1.87 0.00 0.00 0.04 0.00 0.00 34.50 32.45 1uff s PRO 63 CO 0.51 -2.01 0.15 0.45 0.04 0.00 0.00 177.00 176.14 1uff n SER 64 N -3.66 0.00 0.00 6.66 2.88 -1.26 -5.00 113.62 113.24 1uff n SER 64 Ca 0.07 0.56 0.00 0.00 -1.33 0.00 0.00 58.87 58.16 1uff n SER 64 Cb 0.58 -0.48 0.00 0.00 -0.75 0.00 0.00 64.21 63.56 1uff n SER 64 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1uff n SER 65 N -1.94 0.00 -3.72 -3.46 2.88 -1.26 -5.11 113.62 101.00 1uff n SER 65 Ca 0.00 0.00 -0.22 0.00 -1.33 0.00 0.00 58.87 57.32 1uff n SER 65 Cb 0.00 0.00 -0.18 0.00 -0.75 0.00 0.00 64.21 63.29 1uff n SER 65 CO 0.00 0.00 0.00 -0.70 -1.23 0.00 0.00 175.04 173.11 1uff s GLU 66 N -1.01 0.34 -0.31 -1.46 2.12 -1.26 -5.09 118.70 112.02 1uff s GLU 66 Ca 0.00 0.16 -0.01 0.00 0.36 0.00 0.00 54.97 55.49 1uff s GLU 66 Cb 0.00 -0.93 0.13 0.00 0.26 0.00 0.00 34.13 33.59 1uff s GLU 66 CO 0.00 -0.35 0.26 1.21 -0.54 0.00 0.00 175.26 175.84 1uff s ASN 67 N 2.04 2.19 0.12 -1.70 2.47 -1.26 -5.13 114.94 113.68 1uff s ASN 67 Ca 0.04 -1.23 -0.12 0.00 0.42 0.00 0.00 52.86 51.97 1uff s ASN 67 Cb -0.13 0.20 0.01 0.00 -1.45 0.00 0.00 41.25 39.88 1uff s ASN 67 CO -0.05 -0.37 0.31 -0.70 -3.72 0.00 0.00 177.10 172.57 1uff s GLU 68 N 1.95 1.01 0.73 0.43 2.12 -1.26 -5.14 118.70 118.53 1uff s GLU 68 Ca 0.12 -0.89 -0.17 0.00 0.36 0.00 0.00 54.97 54.39 1uff s GLU 68 Cb -0.16 0.41 -0.11 0.00 0.26 0.00 0.00 34.13 34.53 1uff s GLU 68 CO -0.24 -0.37 -0.12 1.17 -0.54 0.00 0.00 175.26 175.16 1uff n LYS 69 N -0.16 0.08 -3.21 4.30 4.81 -1.26 -4.86 118.16 117.86 1uff n LYS 69 Ca -0.14 0.04 -0.46 0.00 -0.87 0.00 0.00 58.31 56.88 1uff n LYS 69 Cb 0.63 -1.26 -0.04 0.00 0.02 0.00 0.00 35.03 34.38 1uff n LYS 69 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1uff s ALA 70 N -1.99 3.64 0.32 3.14 0.00 -1.26 -4.96 121.76 120.66 1uff s ALA 70 Ca 0.54 -2.64 0.00 0.00 0.00 0.00 0.00 51.96 49.87 1uff s ALA 70 Cb -0.35 -3.49 0.00 0.00 0.00 0.00 0.00 23.12 19.27 1uff s ALA 70 CO 0.69 -2.29 0.00 1.55 0.00 0.00 0.00 175.76 175.71 1uff n VAL 71 N 5.07 0.00 -4.34 0.00 3.14 -1.26 -4.89 118.33 116.05 1uff n VAL 71 Ca -0.02 0.26 -0.30 0.00 -2.96 0.00 0.00 64.34 61.32 1uff n VAL 71 Cb 0.43 -0.61 -0.11 0.00 -1.06 0.00 0.00 33.84 32.49 1uff n VAL 71 CO 0.00 0.00 0.00 -0.44 -6.46 0.00 0.00 176.83 169.93 1uff s SER 72 N -5.81 3.92 -0.22 6.55 0.01 -1.26 -5.09 113.70 111.79 1uff s SER 72 Ca 0.00 -0.53 -0.29 0.00 1.31 0.00 0.00 55.95 56.44 1uff s SER 72 Cb 0.00 -0.58 -0.01 0.00 0.21 0.00 0.00 66.02 65.64 1uff s SER 72 CO 0.00 0.19 1.31 -2.16 0.41 0.00 0.00 173.24 172.99 1uff s PRO 73 N -2.06 4.07 0.34 12.44 0.04 -1.26 -5.02 135.00 143.56 1uff s PRO 73 Ca 0.18 1.50 -0.00 0.00 0.04 0.00 0.00 61.00 62.72 1uff s PRO 73 Cb -0.11 -3.83 -0.03 0.00 0.04 0.00 0.00 34.50 30.57 1uff s PRO 73 CO 0.10 -0.91 0.54 -1.59 0.04 0.00 0.00 177.00 175.18 1uff s LYS 74 N 3.86 3.50 -0.23 4.56 0.00 -1.26 -5.10 119.74 125.06 1uff s LYS 74 Ca 0.57 -0.30 -0.28 0.00 0.00 0.00 0.00 55.97 55.96 1uff s LYS 74 Cb -0.20 -2.67 0.15 0.00 0.00 0.00 0.00 37.83 35.11 1uff s LYS 74 CO 0.19 0.16 1.14 -1.59 0.00 0.00 0.00 175.35 175.25 1uff s LYS 75 N -4.20 0.39 -0.14 1.78 -2.85 -1.26 -5.16 119.74 108.30 1uff s LYS 75 Ca 0.40 0.21 -0.06 0.00 -1.00 0.00 0.00 55.97 55.52 1uff s LYS 75 Cb -0.10 0.19 -0.04 0.00 -2.06 0.00 0.00 37.83 35.82 1uff s LYS 75 CO 0.35 -0.10 0.06 0.00 0.10 0.00 0.00 175.35 175.77 1uff s ALA 76 N -0.64 3.48 0.21 0.59 0.00 -1.26 -5.10 121.76 119.05 1uff s ALA 76 Ca 0.03 -0.73 0.01 0.00 0.00 0.00 0.00 51.96 51.26 1uff s ALA 76 Cb -0.02 -1.82 -0.05 0.00 0.00 0.00 0.00 23.12 21.23 1uff s ALA 76 CO -0.04 0.38 0.08 -1.17 0.00 0.00 0.00 175.76 175.01 1uff s LEU 77 N -0.27 1.66 0.25 0.00 0.20 -1.26 -5.17 118.68 114.09 1uff s LEU 77 Ca 0.08 -1.32 0.07 0.00 0.69 0.00 0.00 54.13 53.66 1uff s LEU 77 Cb -0.12 0.11 -0.04 0.00 -0.43 0.00 0.00 46.19 45.71 1uff s LEU 77 CO 0.01 -0.72 0.16 -0.76 -0.29 0.00 0.00 176.35 174.76 1uff s LEU 78 N -3.22 3.71 0.55 -0.68 1.43 -1.26 -5.11 118.68 114.09 1uff s LEU 78 Ca 0.33 -0.31 -0.17 0.00 -1.03 0.00 0.00 54.13 52.95 1uff s LEU 78 Cb 0.07 -2.24 -0.06 0.00 0.03 0.00 0.00 46.19 43.99 1uff s LEU 78 CO 0.10 -0.02 1.04 -2.16 0.23 0.00 0.00 176.35 175.54 1uff s PRO 79 N -3.75 3.54 0.91 1.29 0.04 -1.26 -5.05 135.00 130.72 1uff s PRO 79 Ca 0.32 1.24 -0.12 0.00 0.04 0.00 0.00 61.00 62.48 1uff s PRO 79 Cb -0.08 -2.06 0.14 0.00 0.04 0.00 0.00 34.50 32.54 1uff s PRO 79 CO 0.24 -0.63 1.14 -1.25 0.04 0.00 0.00 177.00 176.54 1uff s PRO 80 N -3.77 1.13 0.12 0.56 0.04 -1.26 -5.08 135.00 126.75 1uff s PRO 80 Ca 0.65 0.29 0.08 0.00 0.04 0.00 0.00 61.00 62.05 1uff s PRO 80 Cb -0.16 -1.84 -0.04 0.00 0.04 0.00 0.00 34.50 32.50 1uff s PRO 80 CO 0.30 -2.20 -0.13 -0.08 0.04 0.00 0.00 177.00 174.93 1uff s THR 81 N -3.28 3.12 0.51 1.26 -1.32 -1.26 -5.13 115.64 109.54 1uff s THR 81 Ca 0.64 -1.44 -0.10 0.00 -1.21 0.00 0.00 61.69 59.57 1uff s THR 81 Cb -0.15 -2.47 -0.05 0.00 -1.51 0.00 0.00 72.50 68.32 1uff s THR 81 CO 0.53 0.06 0.89 0.54 -2.21 0.00 0.00 174.62 174.43 1uff s VAL 82 N -1.29 4.76 0.25 5.08 0.11 -1.26 -5.09 120.40 122.96 1uff s VAL 82 Ca 0.21 0.68 0.01 0.00 -2.93 0.00 0.00 61.98 59.95 1uff s VAL 82 Cb -0.10 -3.81 -0.05 0.00 -1.53 0.00 0.00 36.38 30.89 1uff s VAL 82 CO 0.13 -0.83 0.10 -0.55 -3.33 0.00 0.00 175.10 170.62 1uff s SER 83 N -3.71 1.10 0.40 3.54 0.15 -1.26 -5.17 113.70 108.75 1uff s SER 83 Ca 0.53 -1.38 0.06 0.00 0.70 0.00 0.00 55.95 55.85 1uff s SER 83 Cb -0.10 0.18 -0.07 0.00 -1.71 0.00 0.00 66.02 64.32 1uff s SER 83 CO 0.42 -0.74 0.02 -0.22 1.20 0.00 0.00 173.24 173.92 1uff s LEU 84 N -3.30 2.66 0.23 3.45 2.96 -1.26 -5.16 118.68 118.26 1uff s LEU 84 Ca 0.38 -1.40 0.02 0.00 -0.22 0.00 0.00 54.13 52.90 1uff s LEU 84 Cb 0.08 -0.75 -0.05 0.00 0.50 0.00 0.00 46.19 45.96 1uff s LEU 84 CO 0.13 -0.53 0.05 -0.94 -1.32 0.00 0.00 176.35 173.74 1uff s SER 85 N -3.67 1.40 0.29 3.68 1.04 -1.26 -5.17 113.70 110.00 1uff s SER 85 Ca 0.32 -1.29 0.04 0.00 0.48 0.00 0.00 55.95 55.51 1uff s SER 85 Cb 0.09 0.10 -0.03 0.00 0.10 0.00 0.00 66.02 66.28 1uff s SER 85 CO 0.16 -0.63 0.20 0.00 0.98 0.00 0.00 173.24 173.95 1uff s ALA 86 N -3.63 1.71 0.32 5.32 0.00 -1.26 -5.18 121.76 119.04 1uff s ALA 86 Ca 0.32 -1.87 0.04 0.00 0.00 0.00 0.00 51.96 50.45 1uff s ALA 86 Cb 0.07 1.36 -0.02 0.00 0.00 0.00 0.00 23.12 24.53 1uff s ALA 86 CO 0.10 -0.60 0.32 0.95 0.00 0.00 0.00 175.76 176.53 1uff s THR 87 N -3.69 0.00 0.28 0.00 -4.23 -1.26 -5.18 115.64 101.56 1uff s THR 87 Ca 0.39 -1.90 -0.12 0.00 -1.18 0.00 0.00 61.69 58.87 1uff s THR 87 Cb 0.04 -2.54 0.01 0.00 1.34 0.00 0.00 72.50 71.36 1uff s THR 87 CO 0.20 0.00 0.55 -0.94 -0.54 0.00 0.00 174.62 173.89 1uff s SER 88 N -3.32 0.07 0.03 3.99 1.04 -1.26 -5.19 113.70 109.06 1uff s SER 88 Ca 0.38 -1.01 -0.02 0.00 0.48 0.00 0.00 55.95 55.78 1uff s SER 88 Cb 0.02 0.65 -0.02 0.00 0.10 0.00 0.00 66.02 66.77 1uff s SER 88 CO 0.25 -1.26 0.02 -0.83 0.98 0.00 0.00 173.24 172.40 1uff s GLY 89 N -3.05 0.24 0.80 7.32 0.00 -1.26 -5.17 107.32 106.21 1uff s GLY 89 Ca 0.21 -0.64 -0.14 0.00 0.00 0.00 0.00 44.72 44.16 1uff s GLY 89 CO 0.11 -0.74 0.88 -1.55 0.00 0.00 0.00 173.10 171.80 1uff n PRO 90 N 1.09 -1.75 -3.83 2.90 -0.04 -1.26 -5.11 135.00 127.00 1uff n PRO 90 Ca -0.21 -1.39 -0.09 0.00 -0.04 0.00 0.00 63.50 61.77 1uff n PRO 90 Cb 0.57 -1.10 -0.05 0.00 -0.04 0.00 0.00 33.50 32.89 1uff n PRO 90 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1uff s SER 91 N -4.10 -0.16 0.39 3.54 0.15 -1.26 -5.18 113.70 107.08 1uff s SER 91 Ca 0.53 -0.64 0.08 0.00 0.70 0.00 0.00 55.95 56.62 1uff s SER 91 Cb -0.03 0.54 -0.06 0.00 -1.71 0.00 0.00 66.02 64.76 1uff s SER 91 CO 0.39 -1.02 0.10 -0.94 1.20 0.00 0.00 173.24 172.96 1uff s SER 92 N -2.92 4.26 0.00 5.45 1.04 -1.26 -5.38 113.70 114.89 1uff s SER 92 Ca 0.13 -1.09 0.00 0.00 0.48 0.00 0.00 55.95 55.47 1uff s SER 92 Cb 0.00 -0.49 0.00 0.00 0.10 0.00 0.00 66.02 65.63 1uff s SER 92 CO -0.01 -0.42 0.00 0.61 0.98 0.00 0.00 173.24 174.40