#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 2.09 0.11 1.61 1.04 -1.26 -5.09 113.70 112.21 1uff s SER 2 Ca 0.00 -1.41 0.00 0.00 0.48 0.00 0.00 55.95 55.02 1uff s SER 2 Cb 0.00 0.05 0.00 0.00 0.10 0.00 0.00 66.02 66.17 1uff s SER 2 CO 0.00 -0.68 0.00 -0.24 0.98 0.00 0.00 173.24 173.30 1uff n SER 3 N -0.70 0.60 -2.42 7.02 2.88 -1.26 -5.09 113.62 114.65 1uff n SER 3 Ca -0.02 0.17 0.00 0.00 -1.33 0.00 0.00 58.87 57.69 1uff n SER 3 Cb 0.66 -0.11 0.00 0.00 -0.75 0.00 0.00 64.21 64.01 1uff n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1uff n GLY 4 N 2.92 -2.23 0.00 0.46 0.00 -1.26 -4.97 105.19 100.11 1uff n GLY 4 Ca 0.00 -1.48 0.00 0.00 0.00 0.00 0.00 46.02 44.54 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 -2.99 1.46 0.08 1.61 2.88 -0.17 -4.92 113.62 111.56 1uff n SER 5 Ca 0.00 -1.64 0.00 0.00 -1.33 0.00 0.00 58.87 55.90 1uff n SER 5 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 1uff n SER 5 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1uff n SER 6 N -0.32 -1.32 0.00 -3.46 7.64 -1.24 -4.91 113.62 110.01 1uff n SER 6 Ca 0.00 0.29 0.00 0.00 1.01 0.00 0.00 58.87 60.17 1uff n SER 6 Cb 0.24 1.55 0.00 0.00 -1.01 0.00 0.00 64.21 64.99 1uff n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1uff n GLY 7 N -1.38 0.38 2.97 0.23 0.00 -1.26 -4.92 105.19 101.21 1uff n GLY 7 Ca 0.00 -1.33 -0.12 0.00 0.00 0.00 0.00 46.02 44.56 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 -0.65 0.35 -0.22 1.61 1.51 0.26 -4.23 117.35 115.98 1uff s TYR 8 Ca 0.00 -0.29 -0.09 0.00 -1.01 0.00 0.00 57.07 55.68 1uff s TYR 8 Cb 0.00 -0.22 -0.04 0.00 -0.11 0.00 0.00 41.96 41.58 1uff s TYR 8 CO 0.00 -0.07 0.11 0.50 -1.11 0.00 0.00 175.55 174.98 1uff s ARG 9 N -0.83 4.01 0.17 -0.62 3.52 -1.13 0.17 118.95 124.24 1uff s ARG 9 Ca -0.06 -0.31 -0.32 0.00 -0.13 0.00 0.00 55.73 54.91 1uff s ARG 9 Cb -0.06 -3.39 -0.11 0.00 -1.56 0.00 0.00 34.95 29.83 1uff s ARG 9 CO -0.00 0.14 1.74 0.00 -0.81 0.00 0.00 175.30 176.37 1uff s ALA 10 N 0.79 3.85 -0.12 6.12 0.00 -0.98 -1.27 121.76 130.16 1uff s ALA 10 Ca 0.06 1.50 -0.22 0.00 0.00 0.00 0.00 51.96 53.29 1uff s ALA 10 Cb -0.13 -3.71 -0.20 0.00 0.00 0.00 0.00 23.12 19.08 1uff s ALA 10 CO 0.02 -1.02 0.64 -0.07 0.00 0.00 0.00 175.76 175.33 1uff h LEU 11 N 7.52 -0.01 -9.15 0.00 3.38 0.11 -2.53 115.31 114.63 1uff h LEU 11 Ca -0.44 -0.73 -0.58 0.00 0.09 0.00 0.00 57.88 56.22 1uff h LEU 11 Cb 1.21 0.00 -0.14 0.00 0.09 0.00 0.00 40.66 41.82 1uff h LEU 11 CO 0.95 0.83 -0.75 -0.31 0.09 0.00 0.00 178.44 179.25 1uff s TYR 12 N -2.26 2.17 -0.58 1.13 2.02 -1.20 -4.58 117.35 114.05 1uff s TYR 12 Ca -0.15 -0.39 -0.28 0.00 -0.37 0.00 0.00 57.07 55.89 1uff s TYR 12 Cb -0.02 -0.96 0.01 0.00 -0.40 0.00 0.00 41.96 40.59 1uff s TYR 12 CO 0.54 0.64 1.51 -1.25 -1.57 0.00 0.00 175.55 175.41 1uff s PRO 13 N -3.54 3.17 -0.12 -1.71 0.04 -1.26 -4.09 135.00 127.47 1uff s PRO 13 Ca 0.28 0.47 -0.04 0.00 0.04 0.00 0.00 61.00 61.75 1uff s PRO 13 Cb -0.04 -4.18 -0.04 0.00 0.04 0.00 0.00 34.50 30.28 1uff s PRO 13 CO 0.13 -2.10 0.03 0.12 0.04 0.00 0.00 177.00 175.22 1uff s PHE 14 N 6.64 3.23 0.10 0.56 2.19 -1.03 -4.95 117.98 124.71 1uff s PHE 14 Ca 0.55 0.15 0.03 0.00 0.33 0.00 0.00 56.93 57.99 1uff s PHE 14 Cb -0.12 -1.90 -0.04 0.00 -1.31 0.00 0.00 43.02 39.65 1uff s PHE 14 CO 0.24 0.37 0.12 -1.83 1.83 0.00 0.00 175.22 175.94 1uff s GLU 15 N -0.44 2.98 -0.48 10.12 -1.05 -1.26 -2.23 118.70 126.34 1uff s GLU 15 Ca 0.09 -0.69 -0.13 0.00 -0.15 0.00 0.00 54.97 54.09 1uff s GLU 15 Cb -0.12 -2.76 0.10 0.00 -0.44 0.00 0.00 34.13 30.90 1uff s GLU 15 CO 0.02 0.55 0.38 0.00 0.95 0.00 0.00 175.26 177.16 1uff s ALA 16 N -1.49 3.49 -0.15 -0.84 0.00 -1.22 -4.83 121.76 116.73 1uff s ALA 16 Ca 0.31 -2.30 0.19 0.00 0.00 0.00 0.00 51.96 50.16 1uff s ALA 16 Cb -0.12 -2.98 0.39 0.00 0.00 0.00 0.00 23.12 20.42 1uff s ALA 16 CO 0.23 -1.81 1.19 0.54 0.00 0.00 0.00 175.76 175.91 1uff n ARG 17 N 5.10 0.85 0.03 0.00 1.74 -1.26 -4.90 116.66 118.21 1uff n ARG 17 Ca -0.11 -2.26 0.00 0.00 -0.77 0.00 0.00 57.85 54.71 1uff n ARG 17 Cb 0.42 -0.43 0.00 0.00 -1.02 0.00 0.00 32.46 31.43 1uff n ARG 17 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1uff n ASN 18 N -0.31 0.51 0.00 0.55 2.85 -1.26 -5.12 115.26 112.47 1uff n ASN 18 Ca -0.03 0.08 0.00 0.00 -0.11 0.00 0.00 54.58 54.52 1uff n ASN 18 Cb 0.91 -0.14 0.00 0.00 1.24 0.00 0.00 39.78 41.79 1uff n ASN 18 CO 0.00 0.00 0.00 1.41 -2.11 0.00 0.00 177.26 176.56 1uff n HIS 19 N -2.99 0.00 -4.26 1.20 8.25 -1.26 -4.98 115.22 111.17 1uff n HIS 19 Ca 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 57.15 1uff n HIS 19 Cb 0.00 0.00 -0.08 0.00 1.12 0.00 0.00 29.99 31.03 1uff n HIS 19 CO 0.00 0.00 0.00 -0.25 0.64 0.00 0.00 176.34 176.73 1uff n ASP 20 N 0.00 0.50 -4.62 0.41 8.00 -1.26 -4.86 116.55 114.72 1uff n ASP 20 Ca 0.00 -1.25 -0.28 0.00 0.71 0.00 0.00 54.79 53.97 1uff n ASP 20 Cb 0.00 -1.75 -0.09 0.00 -0.02 0.00 0.00 41.12 39.26 1uff n ASP 20 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1uff s GLU 21 N -7.30 2.25 0.20 -1.24 2.02 -1.26 -1.70 118.70 111.66 1uff s GLU 21 Ca 0.03 -1.11 0.01 0.00 0.02 0.00 0.00 54.97 53.93 1uff s GLU 21 Cb -0.02 -2.31 -0.04 0.00 0.10 0.00 0.00 34.13 31.87 1uff s GLU 21 CO 0.99 0.47 0.36 1.41 0.02 0.00 0.00 175.26 178.50 1uff s MET 22 N -2.67 3.48 -0.21 1.61 -2.45 -1.16 -4.64 119.30 113.26 1uff s MET 22 Ca 0.25 -0.49 0.01 0.00 -1.25 0.00 0.00 55.69 54.22 1uff s MET 22 Cb -0.10 -2.88 0.04 0.00 1.25 0.00 0.00 34.83 33.14 1uff s MET 22 CO 0.16 0.43 -0.13 -1.12 1.05 0.00 0.00 175.02 175.41 1uff s SER 23 N -3.35 3.61 0.20 1.11 0.01 -1.26 -3.39 113.70 110.63 1uff s SER 23 Ca 0.37 -0.96 -0.00 0.00 1.31 0.00 0.00 55.95 56.66 1uff s SER 23 Cb -0.11 -1.39 -0.04 0.00 0.21 0.00 0.00 66.02 64.69 1uff s SER 23 CO 0.29 -0.12 0.11 0.72 0.41 0.00 0.00 173.24 174.65 1uff s PHE 24 N 1.29 1.20 0.04 2.43 -0.12 -0.95 -4.95 117.98 116.92 1uff s PHE 24 Ca -0.02 -1.30 0.08 0.00 -0.05 0.00 0.00 56.93 55.64 1uff s PHE 24 Cb -0.16 -0.63 -0.03 0.00 -0.63 0.00 0.00 43.02 41.57 1uff s PHE 24 CO -0.09 -0.54 -0.23 -0.80 -0.05 0.00 0.00 175.22 173.52 1uff s ASN 25 N -3.18 2.73 0.23 1.98 0.01 -1.26 -2.46 114.94 112.99 1uff s ASN 25 Ca 0.36 -0.54 -0.30 0.00 -0.71 0.00 0.00 52.86 51.67 1uff s ASN 25 Cb 0.07 -0.24 -0.15 0.00 0.41 0.00 0.00 41.25 41.34 1uff s ASN 25 CO 0.11 0.20 1.07 -1.54 -1.51 0.00 0.00 177.10 175.42 1uff n SER 26 N 1.85 1.23 -0.39 -1.22 3.41 -1.26 -3.09 113.62 114.15 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 -1.24 0.00 0.00 -0.26 0.00 0.00 64.21 63.24 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 1.65 0.87 2.71 5.00 0.00 -0.95 -4.97 105.19 109.50 1uff n GLY 27 Ca 0.13 -0.41 -0.18 0.00 0.00 0.00 0.00 46.02 45.55 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 -2.58 0.73 -0.01 1.61 1.01 -1.18 -5.00 116.67 111.25 1uff s ASP 28 Ca 0.00 0.06 -0.30 0.00 0.71 0.00 0.00 52.55 53.02 1uff s ASP 28 Cb 0.00 -0.12 -0.05 0.00 1.01 0.00 0.00 42.92 43.76 1uff s ASP 28 CO 0.00 -0.20 1.38 -0.63 0.21 0.00 0.00 175.17 175.93 1uff s ILE 29 N 1.73 3.78 -0.17 0.77 -1.09 -1.26 -2.31 121.20 122.65 1uff s ILE 29 Ca -0.01 1.15 -0.02 0.00 -2.23 0.00 0.00 60.65 59.54 1uff s ILE 29 Cb -0.12 -3.74 -0.01 0.00 -1.58 0.00 0.00 42.46 37.00 1uff s ILE 29 CO -0.03 -0.01 -0.07 -0.63 -1.23 0.00 0.00 174.94 172.97 1uff s ILE 30 N 2.44 3.37 -0.91 2.92 1.01 0.45 -4.86 121.20 125.63 1uff s ILE 30 Ca 0.63 -0.52 -0.23 0.00 0.00 0.00 0.00 60.65 60.52 1uff s ILE 30 Cb -0.30 -2.48 0.06 0.00 0.01 0.00 0.00 42.46 39.75 1uff s ILE 30 CO 0.26 0.48 1.32 -1.10 0.00 0.00 0.00 174.94 175.89 1uff s GLN 31 N 0.80 3.45 0.24 2.79 -1.52 -1.15 0.91 119.66 125.19 1uff s GLN 31 Ca -0.03 -0.97 -0.30 0.00 -1.95 0.00 0.00 55.36 52.12 1uff s GLN 31 Cb -0.15 -4.90 -0.09 0.00 -0.22 0.00 0.00 33.01 27.65 1uff s GLN 31 CO 0.01 -2.10 0.97 0.08 -0.25 0.00 0.00 175.29 174.01 1uff s VAL 32 N 4.75 3.98 -0.90 1.09 1.01 -1.26 -0.70 120.40 128.37 1uff s VAL 32 Ca 0.39 1.98 -0.01 0.00 0.00 0.00 0.00 61.98 64.34 1uff s VAL 32 Cb -0.04 -4.26 0.25 0.00 0.00 0.00 0.00 36.38 32.33 1uff s VAL 32 CO -0.02 0.46 0.98 0.47 0.00 0.00 0.00 175.10 176.99 1uff n ASP 33 N 1.50 4.75 -0.33 3.32 9.92 0.13 -1.00 116.55 134.85 1uff n ASP 33 Ca -0.02 -3.27 0.28 0.00 -0.53 0.00 0.00 54.79 51.25 1uff n ASP 33 Cb 0.47 -1.04 0.53 0.00 -0.64 0.00 0.00 41.12 40.44 1uff n ASP 33 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 1uff h GLU 34 N 5.47 0.11 -0.16 -1.24 5.08 -1.91 0.40 114.58 122.33 1uff h GLU 34 Ca 0.18 -0.01 0.04 0.00 -1.00 0.00 0.00 59.36 58.58 1uff h GLU 34 Cb 0.73 -0.02 -0.07 0.00 0.50 0.00 0.00 28.75 29.89 1uff h GLU 34 CO 0.98 0.07 -0.47 0.87 -1.00 0.00 0.00 179.01 179.46 1uff h LYS 35 N 0.11 -0.50 -6.26 2.33 1.79 -1.96 -3.40 116.57 108.69 1uff h LYS 35 Ca 0.79 0.03 -0.67 0.00 -2.18 0.00 0.00 60.65 58.63 1uff h LYS 35 Cb 1.98 0.11 0.03 0.00 -1.58 0.00 0.00 32.23 32.77 1uff h LYS 35 CO -0.72 -0.33 0.82 2.41 -1.08 0.00 0.00 179.45 180.55 1uff n THR 36 N -5.43 0.24 -4.37 -0.16 -1.04 0.14 -4.96 114.28 98.70 1uff n THR 36 Ca -0.05 -0.04 -0.24 0.00 -2.04 0.00 0.00 64.05 61.69 1uff n THR 36 Cb 0.37 -1.32 -0.08 0.00 -1.82 0.00 0.00 70.33 67.47 1uff n THR 36 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1uff s VAL 37 N 2.47 2.98 0.00 12.58 0.11 -1.26 -4.83 120.40 132.45 1uff s VAL 37 Ca 0.90 -2.12 0.00 0.00 -2.93 0.00 0.00 61.98 57.83 1uff s VAL 37 Cb -0.89 -2.62 0.00 0.00 -1.53 0.00 0.00 36.38 31.34 1uff s VAL 37 CO 0.53 -0.37 0.00 0.61 -3.33 0.00 0.00 175.10 172.54 1uff n GLY 38 N -0.79 -1.29 3.51 6.54 0.00 -1.26 -5.14 105.19 106.77 1uff n GLY 38 Ca -0.06 0.62 -0.31 0.00 0.00 0.00 0.00 46.02 46.27 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 -1.06 0.00 1.61 4.71 -1.26 -5.01 120.64 119.63 1uff n GLU 39 Ca 0.00 -0.26 0.00 0.00 -0.01 0.00 0.00 57.16 56.89 1uff n GLU 39 Cb 0.00 -2.12 0.00 0.00 -1.01 0.00 0.00 31.44 28.31 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 -3.56 0.00 -2.19 3.49 -0.04 -1.26 -4.41 135.00 127.02 1uff n PRO 40 Ca 0.07 0.00 -0.41 0.00 -0.04 0.00 0.00 63.50 63.12 1uff n PRO 40 Cb 0.54 -0.51 0.00 0.00 -0.04 0.00 0.00 33.50 33.49 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 1.87 5.28 3.13 0.55 0.00 -1.26 -4.87 105.19 109.88 1uff n GLY 41 Ca 0.00 -2.17 -0.13 0.00 0.00 0.00 0.00 46.02 43.73 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 -1.45 -0.31 -0.19 1.61 0.52 -1.26 -3.97 118.94 113.89 1uff s TRP 42 Ca 0.48 0.74 -0.01 0.00 0.02 0.00 0.00 56.10 57.33 1uff s TRP 42 Cb 0.16 0.09 0.00 0.00 -1.15 0.00 0.00 33.47 32.58 1uff s TRP 42 CO -0.07 -0.17 -0.13 -0.51 0.02 0.00 0.00 176.95 176.09 1uff s LEU 43 N 0.43 2.52 -0.12 2.99 1.43 -0.63 -4.76 118.68 120.54 1uff s LEU 43 Ca -0.02 -0.50 -0.22 0.00 -1.03 0.00 0.00 54.13 52.36 1uff s LEU 43 Cb -0.04 -1.60 -0.03 0.00 0.03 0.00 0.00 46.19 44.55 1uff s LEU 43 CO -0.02 0.02 0.67 -0.47 0.23 0.00 0.00 176.35 176.78 1uff s TYR 44 N 1.19 3.49 0.18 0.29 5.04 -1.26 -3.36 117.35 122.93 1uff s TYR 44 Ca 0.02 1.11 -0.00 0.00 -2.44 0.00 0.00 57.07 55.76 1uff s TYR 44 Cb -0.14 -2.80 -0.04 0.00 0.35 0.00 0.00 41.96 39.33 1uff s TYR 44 CO -0.05 -0.01 0.08 0.20 -1.34 0.00 0.00 175.55 174.43 1uff s GLY 45 N 0.93 1.31 -0.20 8.97 0.00 -1.23 -0.69 107.32 116.42 1uff s GLY 45 Ca 0.34 -1.64 0.01 0.00 0.00 0.00 0.00 44.72 43.43 1uff s GLY 45 CO 0.14 -1.44 -0.12 -1.35 0.00 0.00 0.00 173.10 170.33 1uff s SER 46 N -3.15 3.38 0.44 1.64 1.04 0.12 -3.58 113.70 113.59 1uff s SER 46 Ca 0.32 -0.86 0.06 0.00 0.48 0.00 0.00 55.95 55.96 1uff s SER 46 Cb 0.07 -1.30 -0.03 0.00 0.10 0.00 0.00 66.02 64.86 1uff s SER 46 CO 0.08 -0.12 0.21 0.12 0.98 0.00 0.00 173.24 174.51 1uff s PHE 47 N 1.36 2.38 -0.40 5.02 5.36 0.50 -2.95 117.98 129.25 1uff s PHE 47 Ca -0.00 -0.66 -0.33 0.00 -0.96 0.00 0.00 56.93 54.98 1uff s PHE 47 Cb -0.16 -1.93 -0.14 0.00 -0.34 0.00 0.00 43.02 40.45 1uff s PHE 47 CO -0.09 0.06 1.64 1.04 -1.46 0.00 0.00 175.22 176.42 1uff n GLN 48 N -1.34 0.00 -2.80 10.12 6.02 -1.26 0.18 117.38 128.29 1uff n GLN 48 Ca -0.03 0.00 -0.14 0.00 -0.01 0.00 0.00 57.00 56.82 1uff n GLN 48 Cb 0.65 -1.14 -0.03 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 5.64 -0.35 2.66 1.08 0.00 -1.26 -4.82 105.19 108.14 1uff n GLY 49 Ca 0.42 0.02 -0.21 0.00 0.00 0.00 0.00 46.02 46.25 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 -2.04 1.38 -0.10 1.61 0.01 0.47 -5.11 114.94 111.16 1uff s ASN 50 Ca 0.27 -0.05 -0.02 0.00 -0.71 0.00 0.00 52.86 52.35 1uff s ASN 50 Cb -0.16 -0.17 0.04 0.00 0.41 0.00 0.00 41.25 41.37 1uff s ASN 50 CO 0.34 -0.27 0.01 -0.36 -1.51 0.00 0.00 177.10 175.31 1uff s PHE 51 N 2.16 0.72 0.00 2.20 0.40 -1.26 0.19 117.98 122.39 1uff s PHE 51 Ca 0.04 -0.32 0.00 0.00 -0.60 0.00 0.00 56.93 56.05 1uff s PHE 51 Cb -0.13 -0.85 0.00 0.00 0.51 0.00 0.00 43.02 42.56 1uff s PHE 51 CO -0.04 -0.40 0.00 0.41 0.70 0.00 0.00 175.22 175.89 1uff n GLY 52 N 5.13 1.80 3.71 4.36 0.00 -1.24 -4.73 105.19 114.22 1uff n GLY 52 Ca -0.07 -0.98 -0.30 0.00 0.00 0.00 0.00 46.02 44.66 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 -8.11 3.06 0.11 1.61 0.52 -0.69 -3.48 118.94 111.95 1uff s TRP 53 Ca 0.00 0.01 -0.11 0.00 0.02 0.00 0.00 56.10 56.02 1uff s TRP 53 Cb 0.00 -1.57 0.01 0.00 -1.15 0.00 0.00 33.47 30.76 1uff s TRP 53 CO 0.00 0.49 0.26 -0.59 0.02 0.00 0.00 176.95 177.14 1uff s PHE 54 N -1.33 0.07 0.50 -1.98 -0.12 -1.21 -2.96 117.98 110.95 1uff s PHE 54 Ca 0.27 -0.46 -0.20 0.00 -0.05 0.00 0.00 56.93 56.49 1uff s PHE 54 Cb -0.12 0.04 -0.08 0.00 -0.63 0.00 0.00 43.02 42.23 1uff s PHE 54 CO 0.19 -0.61 1.04 -1.25 -0.05 0.00 0.00 175.22 174.54 1uff s PRO 55 N -3.85 3.74 -0.41 1.99 0.04 -1.26 -1.60 135.00 133.64 1uff s PRO 55 Ca 0.05 1.33 -0.02 0.00 0.04 0.00 0.00 61.00 62.40 1uff s PRO 55 Cb 0.04 -2.09 0.16 0.00 0.04 0.00 0.00 34.50 32.65 1uff s PRO 55 CO -0.10 -0.48 2.36 0.00 0.04 0.00 0.00 177.00 178.82 1uff n ASN 57 N 0.50 0.29 0.00 0.00 4.13 -1.26 -4.75 115.26 114.17 1uff n ASN 57 Ca 0.41 -1.57 0.00 0.00 1.68 0.00 0.00 54.58 55.09 1uff n ASN 57 Cb 0.57 -0.10 0.00 0.00 -1.54 0.00 0.00 39.78 38.71 1uff n ASN 57 CO 0.00 0.00 0.00 -1.22 0.28 0.00 0.00 177.26 176.32 1uff n TYR 58 N -0.12 0.00 -4.32 3.10 4.02 -1.23 -5.00 117.16 113.60 1uff n TYR 58 Ca 0.01 -0.10 -0.18 0.00 -0.01 0.00 0.00 57.90 57.62 1uff n TYR 58 Cb 0.56 -0.01 -0.10 0.00 -0.02 0.00 0.00 39.34 39.77 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 -0.19 1.61 -0.11 -0.72 -7.23 -1.26 0.15 120.40 112.65 1uff s VAL 59 Ca 0.00 -2.09 0.00 0.00 -1.81 0.00 0.00 61.98 58.08 1uff s VAL 59 Cb 0.00 -1.92 0.02 0.00 0.56 0.00 0.00 36.38 35.04 1uff s VAL 59 CO 0.00 -0.56 -0.09 -1.83 -0.31 0.00 0.00 175.10 172.30 1uff s GLU 60 N -3.43 1.65 -0.56 4.82 -1.05 -0.39 -4.80 118.70 114.93 1uff s GLU 60 Ca 0.19 -0.32 -0.26 0.00 -0.15 0.00 0.00 54.97 54.43 1uff s GLU 60 Cb -0.01 -1.62 -0.08 0.00 -0.44 0.00 0.00 34.13 31.98 1uff s GLU 60 CO 0.05 -0.21 2.40 0.21 0.95 0.00 0.00 175.26 178.66 1uff s LYS 61 N 1.50 2.00 0.80 -4.83 2.20 -1.26 -2.85 119.74 117.29 1uff s LYS 61 Ca 0.01 1.20 -0.12 0.00 -0.36 0.00 0.00 55.97 56.70 1uff s LYS 61 Cb -0.13 -4.63 0.08 0.00 -1.51 0.00 0.00 37.83 31.64 1uff s LYS 61 CO -0.06 -3.52 1.13 0.00 -0.36 0.00 0.00 175.35 172.54 1uff s MET 62 N 8.38 1.87 -0.65 4.03 0.23 -1.26 -4.90 119.30 127.00 1uff s MET 62 Ca 0.96 1.44 -0.27 0.00 -1.03 0.00 0.00 55.69 56.79 1uff s MET 62 Cb -0.16 -1.83 0.01 0.00 -1.53 0.00 0.00 34.83 31.31 1uff s MET 62 CO 0.22 -1.97 1.54 -1.25 -2.03 0.00 0.00 175.02 171.53 1uff s PRO 63 N -4.53 2.99 0.00 3.16 0.04 -1.26 -4.58 135.00 130.83 1uff s PRO 63 Ca 0.66 0.26 0.00 0.00 0.04 0.00 0.00 61.00 61.96 1uff s PRO 63 Cb -0.22 -4.25 0.00 0.00 0.04 0.00 0.00 34.50 30.07 1uff s PRO 63 CO 0.53 -2.33 0.00 0.43 0.04 0.00 0.00 177.00 175.67 1uff n SER 64 N 10.76 0.60 -3.80 6.66 7.64 -1.26 -5.00 113.62 129.21 1uff n SER 64 Ca 0.12 0.00 -0.30 0.00 1.01 0.00 0.00 58.87 59.70 1uff n SER 64 Cb 0.50 0.00 -0.14 0.00 -1.01 0.00 0.00 64.21 63.56 1uff n SER 64 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1uff s SER 65 N -4.27 4.08 0.00 6.43 1.04 -1.26 -4.83 113.70 114.89 1uff s SER 65 Ca 0.00 -2.20 0.00 0.00 0.48 0.00 0.00 55.95 54.23 1uff s SER 65 Cb 0.00 -1.15 0.00 0.00 0.10 0.00 0.00 66.02 64.97 1uff s SER 65 CO 0.00 -0.34 0.00 1.21 0.98 0.00 0.00 173.24 175.09 1uff n GLU 66 N 4.14 0.00 -3.48 4.02 0.00 -1.26 -5.09 120.64 118.96 1uff n GLU 66 Ca 0.03 0.00 -0.37 0.00 0.00 0.00 0.00 57.16 56.82 1uff n GLU 66 Cb 0.39 -0.07 -0.08 0.00 0.00 0.00 0.00 31.44 31.68 1uff n GLU 66 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.13 176.33 1uff s ASN 67 N -2.23 6.39 -0.09 4.31 0.01 -1.26 -5.05 114.94 117.02 1uff s ASN 67 Ca 0.00 0.46 -0.30 0.00 -0.71 0.00 0.00 52.86 52.31 1uff s ASN 67 Cb 0.00 -2.20 0.08 0.00 0.41 0.00 0.00 41.25 39.54 1uff s ASN 67 CO 0.00 0.01 0.72 -0.70 -1.51 0.00 0.00 177.10 175.62 1uff s GLU 68 N 0.94 0.98 0.25 -0.60 2.12 -1.26 -5.14 118.70 116.00 1uff s GLU 68 Ca 0.17 0.36 -0.26 0.00 0.36 0.00 0.00 54.97 55.60 1uff s GLU 68 Cb -0.14 0.47 -0.09 0.00 0.26 0.00 0.00 34.13 34.63 1uff s GLU 68 CO 0.06 -0.28 0.88 -1.59 -0.54 0.00 0.00 175.26 173.79 1uff s LYS 69 N -0.93 4.63 -0.30 4.30 -2.85 -1.26 -5.02 119.74 118.31 1uff s LYS 69 Ca -0.08 1.29 -0.17 0.00 -1.00 0.00 0.00 55.97 56.01 1uff s LYS 69 Cb -0.01 -3.06 0.18 0.00 -2.06 0.00 0.00 37.83 32.87 1uff s LYS 69 CO 0.08 0.43 1.19 0.00 0.10 0.00 0.00 175.35 177.15 1uff s ALA 70 N -1.36 -4.33 0.73 0.59 0.00 -1.26 -5.16 121.76 110.96 1uff s ALA 70 Ca 0.43 1.39 -0.11 0.00 0.00 0.00 0.00 51.96 53.66 1uff s ALA 70 Cb -0.22 -2.83 0.03 0.00 0.00 0.00 0.00 23.12 20.10 1uff s ALA 70 CO 0.27 -1.97 1.08 0.54 0.00 0.00 0.00 175.76 175.68 1uff s VAL 71 N 2.99 3.56 0.09 0.00 0.11 -1.26 -5.05 120.40 120.84 1uff s VAL 71 Ca 0.20 0.54 0.05 0.00 -2.93 0.00 0.00 61.98 59.83 1uff s VAL 71 Cb -0.02 -3.11 -0.04 0.00 -1.53 0.00 0.00 36.38 31.68 1uff s VAL 71 CO -0.17 -0.63 0.01 -0.94 -3.33 0.00 0.00 175.10 170.03 1uff s SER 72 N -3.41 5.06 -1.25 3.54 1.04 -1.26 -5.03 113.70 112.40 1uff s SER 72 Ca 0.61 -0.17 -0.20 0.00 0.48 0.00 0.00 55.95 56.67 1uff s SER 72 Cb -0.16 -1.22 -0.01 0.00 0.10 0.00 0.00 66.02 64.73 1uff s SER 72 CO 0.53 0.17 1.83 -2.16 0.98 0.00 0.00 173.24 174.60 1uff s PRO 73 N -2.33 3.26 -0.48 4.02 0.04 -1.26 -4.92 135.00 133.33 1uff s PRO 73 Ca 0.26 -1.60 -0.29 0.00 0.04 0.00 0.00 61.00 59.42 1uff s PRO 73 Cb -0.12 -5.40 0.02 0.00 0.04 0.00 0.00 34.50 29.04 1uff s PRO 73 CO 0.19 -3.10 1.32 0.21 0.04 0.00 0.00 177.00 175.65 1uff s LYS 74 N 5.32 3.53 0.29 4.56 2.20 -1.26 -4.96 119.74 129.42 1uff s LYS 74 Ca 0.61 0.65 0.03 0.00 -0.36 0.00 0.00 55.97 56.90 1uff s LYS 74 Cb 0.02 -4.02 -0.04 0.00 -1.51 0.00 0.00 37.83 32.28 1uff s LYS 74 CO 0.11 -1.63 0.18 0.21 -0.36 0.00 0.00 175.35 173.86 1uff s LYS 75 N 4.97 1.57 0.05 4.03 2.20 -1.26 -5.17 119.74 126.12 1uff s LYS 75 Ca 0.54 -1.89 0.02 0.00 -0.36 0.00 0.00 55.97 54.27 1uff s LYS 75 Cb -0.11 0.05 -0.03 0.00 -1.51 0.00 0.00 37.83 36.24 1uff s LYS 75 CO 0.30 -0.49 -0.06 0.00 -0.36 0.00 0.00 175.35 174.74 1uff s ALA 76 N -3.66 0.54 -0.05 3.13 0.00 -1.26 -5.15 121.76 115.30 1uff s ALA 76 Ca 0.37 -0.83 -0.02 0.00 0.00 0.00 0.00 51.96 51.47 1uff s ALA 76 Cb 0.05 0.09 0.04 0.00 0.00 0.00 0.00 23.12 23.29 1uff s ALA 76 CO 0.19 -0.09 0.12 -1.17 0.00 0.00 0.00 175.76 174.80 1uff s LEU 77 N -1.83 0.82 0.08 0.00 0.20 -1.26 -5.16 118.68 111.53 1uff s LEU 77 Ca -0.07 0.23 0.05 0.00 0.69 0.00 0.00 54.13 55.03 1uff s LEU 77 Cb -0.07 0.26 -0.04 0.00 -0.43 0.00 0.00 46.19 45.91 1uff s LEU 77 CO -0.01 -0.14 -0.04 -0.76 -0.29 0.00 0.00 176.35 175.11 1uff s LEU 78 N 1.14 3.31 0.98 -0.68 1.43 -1.26 -5.13 118.68 118.47 1uff s LEU 78 Ca -0.09 -0.23 -0.14 0.00 -1.03 0.00 0.00 54.13 52.64 1uff s LEU 78 Cb -0.12 -2.04 0.18 0.00 0.03 0.00 0.00 46.19 44.24 1uff s LEU 78 CO -0.05 0.19 1.17 -2.16 0.23 0.00 0.00 176.35 175.73 1uff s PRO 79 N -2.14 0.57 0.78 1.29 0.04 -1.26 -5.07 135.00 129.21 1uff s PRO 79 Ca 0.23 0.07 -0.13 0.00 0.04 0.00 0.00 61.00 61.21 1uff s PRO 79 Cb -0.11 -1.79 0.19 0.00 0.04 0.00 0.00 34.50 32.82 1uff s PRO 79 CO 0.15 -2.54 0.86 -0.35 0.04 0.00 0.00 177.00 175.16 1uff n PRO 80 N -3.96 -1.71 -4.43 0.56 -0.04 -1.26 -5.06 135.00 119.11 1uff n PRO 80 Ca 0.10 -1.34 -0.33 0.00 -0.04 0.00 0.00 63.50 61.88 1uff n PRO 80 Cb 0.59 -1.06 -0.15 0.00 -0.04 0.00 0.00 33.50 32.85 1uff n PRO 80 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1uff s THR 81 N -2.73 2.80 0.10 0.52 -1.32 -1.26 -5.11 115.64 108.64 1uff s THR 81 Ca 0.52 -0.72 -0.08 0.00 -1.21 0.00 0.00 61.69 60.20 1uff s THR 81 Cb -0.03 -2.20 -0.06 0.00 -1.51 0.00 0.00 72.50 68.70 1uff s THR 81 CO 0.38 0.50 0.39 0.54 -2.21 0.00 0.00 174.62 174.22 1uff s VAL 82 N 0.89 5.12 0.40 5.08 0.11 -1.26 -5.10 120.40 125.64 1uff s VAL 82 Ca -0.03 0.31 0.07 0.00 -2.93 0.00 0.00 61.98 59.40 1uff s VAL 82 Cb -0.15 -3.63 -0.06 0.00 -1.53 0.00 0.00 36.38 31.01 1uff s VAL 82 CO -0.01 0.19 0.11 -0.94 -3.33 0.00 0.00 175.10 171.13 1uff s SER 83 N -2.00 4.25 0.32 3.54 1.04 -1.26 -5.14 113.70 114.45 1uff s SER 83 Ca 0.36 -1.14 0.04 0.00 0.48 0.00 0.00 55.95 55.70 1uff s SER 83 Cb -0.13 -0.47 -0.02 0.00 0.10 0.00 0.00 66.02 65.50 1uff s SER 83 CO 0.20 -0.47 0.47 -1.48 0.98 0.00 0.00 173.24 172.94 1uff s LEU 84 N -3.83 4.05 0.13 2.42 2.34 -1.26 -5.12 118.68 117.41 1uff s LEU 84 Ca 0.39 0.06 -0.03 0.00 0.06 0.00 0.00 54.13 54.61 1uff s LEU 84 Cb 0.05 -2.93 -0.03 0.00 -0.56 0.00 0.00 46.19 42.72 1uff s LEU 84 CO 0.21 -0.33 0.10 -0.44 -1.06 0.00 0.00 176.35 174.84 1uff s SER 85 N -4.09 0.26 0.44 1.48 0.01 -1.26 -5.18 113.70 105.37 1uff s SER 85 Ca 0.41 -1.09 0.05 0.00 1.31 0.00 0.00 55.95 56.63 1uff s SER 85 Cb -0.09 0.32 -0.06 0.00 0.21 0.00 0.00 66.02 66.40 1uff s SER 85 CO 0.32 -0.75 0.02 0.00 0.41 0.00 0.00 173.24 173.23 1uff s ALA 86 N -4.01 3.50 0.01 1.44 0.00 -1.26 -5.16 121.76 116.28 1uff s ALA 86 Ca 0.20 -1.67 -0.24 0.00 0.00 0.00 0.00 51.96 50.26 1uff s ALA 86 Cb 0.06 0.10 0.05 0.00 0.00 0.00 0.00 23.12 23.33 1uff s ALA 86 CO -0.00 -0.09 0.53 -0.08 0.00 0.00 0.00 175.76 176.12 1uff s THR 87 N -2.76 0.03 0.38 0.00 -1.32 -1.26 -5.18 115.64 105.52 1uff s THR 87 Ca 0.26 -0.21 0.03 0.00 -1.21 0.00 0.00 61.69 60.56 1uff s THR 87 Cb 0.07 -0.93 -0.04 0.00 -1.51 0.00 0.00 72.50 70.09 1uff s THR 87 CO 0.13 -0.12 0.10 -0.94 -2.21 0.00 0.00 174.62 171.59 1uff s SER 88 N -1.66 2.62 -0.27 8.08 1.04 -1.26 -5.15 113.70 117.11 1uff s SER 88 Ca -0.08 -1.56 -0.01 0.00 0.48 0.00 0.00 55.95 54.78 1uff s SER 88 Cb -0.01 0.30 0.15 0.00 0.10 0.00 0.00 66.02 66.55 1uff s SER 88 CO 0.02 -0.81 0.39 -0.83 0.98 0.00 0.00 173.24 172.99 1uff s GLY 89 N -3.56 -0.47 1.06 7.32 0.00 -1.26 -5.16 107.32 105.25 1uff s GLY 89 Ca 0.28 0.56 -0.18 0.00 0.00 0.00 0.00 44.72 45.38 1uff s GLY 89 CO 0.14 2.83 1.17 -1.55 0.00 0.00 0.00 173.10 175.69 1uff n PRO 90 N 5.36 -2.15 -4.01 2.90 -0.04 -1.26 -5.10 135.00 130.69 1uff n PRO 90 Ca -0.02 -1.83 -0.11 0.00 -0.04 0.00 0.00 63.50 61.50 1uff n PRO 90 Cb 0.50 -1.44 -0.04 0.00 -0.04 0.00 0.00 33.50 32.47 1uff n PRO 90 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1uff s SER 91 N -5.01 0.30 0.00 3.54 1.04 -1.26 -5.18 113.70 107.13 1uff s SER 91 Ca 0.70 -1.18 0.00 0.00 0.48 0.00 0.00 55.95 55.96 1uff s SER 91 Cb -0.04 0.64 0.00 0.00 0.10 0.00 0.00 66.02 66.72 1uff s SER 91 CO 0.52 -1.26 0.00 -1.20 0.98 0.00 0.00 173.24 172.27 1uff n SER 92 N -0.89 0.00 0.00 7.02 7.64 -1.26 -5.37 113.62 120.76 1uff n SER 92 Ca -0.01 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.87 1uff n SER 92 Cb 0.62 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.82 1uff n SER 92 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64