#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 -8.88 0.17 1.61 7.64 -1.26 -5.05 113.62 107.85 1uff n SER 2 Ca 0.00 1.35 0.00 0.00 1.01 0.00 0.00 58.87 61.23 1uff n SER 2 Cb 0.00 -4.99 0.00 0.00 -1.01 0.00 0.00 64.21 58.21 1uff n SER 2 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1uff n SER 3 N 1.72 -3.05 0.00 6.43 2.88 -1.26 -5.12 113.62 115.21 1uff n SER 3 Ca 0.00 0.73 0.00 0.00 -1.33 0.00 0.00 58.87 58.27 1uff n SER 3 Cb 0.00 2.96 0.00 0.00 -0.75 0.00 0.00 64.21 66.42 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 -1.42 -1.05 1.39 0.46 0.00 -1.26 -5.16 105.19 98.15 1uff n GLY 4 Ca 0.00 0.37 0.17 0.00 0.00 0.00 0.00 46.02 46.56 1uff n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1uff n SER 5 N 0.00 -8.01 0.01 1.61 3.41 -1.26 -4.93 113.62 104.44 1uff n SER 5 Ca 0.00 0.98 -0.00 0.00 -0.26 0.00 0.00 58.87 59.59 1uff n SER 5 Cb 0.00 -4.50 -0.00 0.00 -0.26 0.00 0.00 64.21 59.45 1uff n SER 5 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1uff n SER 6 N -4.32 0.17 -0.14 4.04 7.64 -1.24 -5.02 113.62 114.75 1uff n SER 6 Ca -0.04 0.02 0.00 0.00 1.01 0.00 0.00 58.87 59.86 1uff n SER 6 Cb 0.67 -0.05 0.00 0.00 -1.01 0.00 0.00 64.21 63.82 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 3.06 -3.13 3.02 0.23 0.00 -1.26 -4.83 105.19 102.29 1uff n GLY 7 Ca -0.00 -1.13 -0.11 0.00 0.00 0.00 0.00 46.02 44.77 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 -2.12 -0.02 -0.20 1.61 1.51 0.33 -3.95 117.35 114.52 1uff s TYR 8 Ca 0.00 0.06 -0.09 0.00 -1.01 0.00 0.00 57.07 56.03 1uff s TYR 8 Cb 0.00 -0.02 -0.04 0.00 -0.11 0.00 0.00 41.96 41.79 1uff s TYR 8 CO 0.00 -0.15 0.09 0.50 -1.11 0.00 0.00 175.55 174.89 1uff s ARG 9 N -0.59 4.03 -0.09 -0.62 3.52 -0.84 0.14 118.95 124.51 1uff s ARG 9 Ca -0.07 -0.31 -0.29 0.00 -0.13 0.00 0.00 55.73 54.93 1uff s ARG 9 Cb -0.04 -3.32 -0.07 0.00 -1.56 0.00 0.00 34.95 29.96 1uff s ARG 9 CO 0.00 0.23 1.98 0.00 -0.81 0.00 0.00 175.30 176.70 1uff s ALA 10 N 0.53 3.26 0.01 6.12 0.00 -0.75 -1.03 121.76 129.90 1uff s ALA 10 Ca 0.05 1.01 -0.25 0.00 0.00 0.00 0.00 51.96 52.77 1uff s ALA 10 Cb -0.12 -3.92 -0.18 0.00 0.00 0.00 0.00 23.12 18.90 1uff s ALA 10 CO 0.00 -2.01 1.37 -0.07 0.00 0.00 0.00 175.76 175.05 1uff h LEU 11 N 12.20 -0.06 -8.96 0.00 3.38 -1.83 0.18 115.31 120.22 1uff h LEU 11 Ca -0.44 -0.32 -0.47 0.00 0.09 0.00 0.00 57.88 56.74 1uff h LEU 11 Cb 1.22 0.02 -0.14 0.00 0.09 0.00 0.00 40.66 41.85 1uff h LEU 11 CO 0.96 0.29 -0.72 -0.31 0.09 0.00 0.00 178.44 178.75 1uff s TYR 12 N -4.76 1.79 -0.32 1.13 2.02 -1.26 -4.60 117.35 111.34 1uff s TYR 12 Ca -0.15 -0.58 -0.29 0.00 -0.37 0.00 0.00 57.07 55.68 1uff s TYR 12 Cb 0.03 -0.87 0.00 0.00 -0.40 0.00 0.00 41.96 40.72 1uff s TYR 12 CO 0.65 0.36 1.37 -1.25 -1.57 0.00 0.00 175.55 175.11 1uff s PRO 13 N -3.65 3.80 -0.07 -1.71 0.04 -1.26 -3.98 135.00 128.17 1uff s PRO 13 Ca 0.24 1.20 0.03 0.00 0.04 0.00 0.00 61.00 62.51 1uff s PRO 13 Cb -0.00 -3.94 0.00 0.00 0.04 0.00 0.00 34.50 30.61 1uff s PRO 13 CO 0.08 -1.27 -0.18 0.12 0.04 0.00 0.00 177.00 175.80 1uff s PHE 14 N 4.77 1.91 -0.11 0.56 2.19 -0.96 -4.93 117.98 121.41 1uff s PHE 14 Ca 0.59 -0.70 -0.08 0.00 0.33 0.00 0.00 56.93 57.08 1uff s PHE 14 Cb -0.17 -1.32 -0.04 0.00 -1.31 0.00 0.00 43.02 40.19 1uff s PHE 14 CO 0.26 -0.30 0.16 -1.83 1.83 0.00 0.00 175.22 175.35 1uff s GLU 15 N 0.39 3.48 -0.35 10.12 1.03 -1.26 -2.41 118.70 129.69 1uff s GLU 15 Ca -0.13 -0.09 -0.39 0.00 0.03 0.00 0.00 54.97 54.39 1uff s GLU 15 Cb -0.15 -3.19 -0.15 0.00 -0.80 0.00 0.00 34.13 29.84 1uff s GLU 15 CO 0.05 0.77 1.97 0.00 -1.33 0.00 0.00 175.26 176.72 1uff n ALA 16 N 1.93 0.31 0.00 -0.84 0.00 -0.65 -4.82 120.51 116.45 1uff n ALA 16 Ca -0.19 0.19 -0.19 0.00 0.00 0.00 0.00 53.44 53.25 1uff n ALA 16 Cb 0.55 -2.31 -0.14 0.00 0.00 0.00 0.00 19.45 17.55 1uff n ALA 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1uff h ARG 17 N 9.35 0.19 0.00 0.00 3.08 -1.93 -3.47 114.38 121.60 1uff h ARG 17 Ca -0.33 -0.33 0.00 0.00 0.07 0.00 0.00 59.98 59.39 1uff h ARG 17 Cb 1.34 0.12 0.00 0.00 0.08 0.00 0.00 29.97 31.51 1uff h ARG 17 CO 1.01 1.16 0.00 0.09 -1.07 0.00 0.00 179.97 181.16 1uff n ASN 18 N -4.23 0.00 -0.03 7.04 3.02 -1.26 -5.03 115.26 114.77 1uff n ASN 18 Ca -0.16 -0.56 -0.13 0.00 -0.03 0.00 0.00 54.58 53.70 1uff n ASN 18 Cb 0.74 0.00 -0.14 0.00 -0.61 0.00 0.00 39.78 39.77 1uff n ASN 18 CO 0.00 0.00 0.00 1.57 -2.62 0.00 0.00 177.26 176.21 1uff n HIS 19 N -0.88 0.85 -1.37 3.10 -0.00 -1.26 -4.09 115.22 111.58 1uff n HIS 19 Ca 0.00 0.26 -0.31 0.00 -0.00 0.00 0.00 57.72 57.67 1uff n HIS 19 Cb 0.00 -1.14 0.10 0.00 -0.00 0.00 0.00 29.99 28.95 1uff n HIS 19 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 176.34 175.94 1uff n ASP 20 N -3.13 6.65 -4.93 0.26 5.68 -1.26 -4.96 116.55 114.86 1uff n ASP 20 Ca -0.25 -3.76 -0.24 0.00 -0.50 0.00 0.00 54.79 50.05 1uff n ASP 20 Cb 1.06 -0.90 0.01 0.00 -1.14 0.00 0.00 41.12 40.15 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 -3.70 2.31 0.28 0.11 0.41 -1.26 -2.63 118.70 114.22 1uff s GLU 21 Ca 0.62 -1.86 0.11 0.00 -0.41 0.00 0.00 54.97 53.43 1uff s GLU 21 Cb 0.49 -2.28 -0.05 0.00 -1.78 0.00 0.00 34.13 30.52 1uff s GLU 21 CO 0.02 -0.63 -0.11 1.41 -0.49 0.00 0.00 175.26 175.46 1uff s MET 22 N -4.36 1.92 -0.08 1.61 1.75 -1.24 -4.35 119.30 114.54 1uff s MET 22 Ca 0.43 -1.66 -0.00 0.00 -1.25 0.00 0.00 55.69 53.21 1uff s MET 22 Cb -0.03 -1.91 0.02 0.00 2.84 0.00 0.00 34.83 35.75 1uff s MET 22 CO 0.27 0.31 -0.06 -1.12 -0.65 0.00 0.00 175.02 173.77 1uff s SER 23 N -3.59 1.77 0.17 1.11 0.01 -1.26 -1.63 113.70 110.29 1uff s SER 23 Ca 0.31 -0.22 -0.14 0.00 1.31 0.00 0.00 55.95 57.22 1uff s SER 23 Cb -0.05 -0.68 0.01 0.00 0.21 0.00 0.00 66.02 65.52 1uff s SER 23 CO 0.17 -0.11 0.41 0.72 0.41 0.00 0.00 173.24 174.84 1uff s PHE 24 N 1.49 0.10 0.05 2.43 -0.12 -1.01 -4.94 117.98 115.98 1uff s PHE 24 Ca -0.00 -0.45 0.06 0.00 -0.05 0.00 0.00 56.93 56.49 1uff s PHE 24 Cb -0.13 0.19 -0.03 0.00 -0.63 0.00 0.00 43.02 42.41 1uff s PHE 24 CO -0.04 -0.81 -0.14 0.54 -0.05 0.00 0.00 175.22 174.72 1uff s ASN 25 N -2.91 4.12 0.21 1.98 2.20 -1.26 -2.26 114.94 117.02 1uff s ASN 25 Ca 0.12 -0.37 -0.30 0.00 -0.94 0.00 0.00 52.86 51.37 1uff s ASN 25 Cb 0.01 -0.75 -0.16 0.00 -2.00 0.00 0.00 41.25 38.35 1uff s ASN 25 CO -0.03 0.24 0.86 -1.54 -2.94 0.00 0.00 177.10 173.69 1uff n SER 26 N 1.28 0.26 0.00 3.54 3.41 -1.26 -0.87 113.62 119.99 1uff n SER 26 Ca -0.15 1.15 0.00 0.00 -0.26 0.00 0.00 58.87 59.61 1uff n SER 26 Cb 0.52 -1.12 0.00 0.00 -0.26 0.00 0.00 64.21 63.35 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 1.69 2.97 3.70 5.00 0.00 0.05 -4.94 105.19 113.66 1uff n GLY 27 Ca 0.15 -0.06 -0.42 0.00 0.00 0.00 0.00 46.02 45.69 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 0.13 4.03 -4.66 1.61 8.00 -0.05 -4.73 116.55 120.89 1uff n ASP 28 Ca 0.00 1.02 -0.42 0.00 0.71 0.00 0.00 54.79 56.10 1uff n ASP 28 Cb 0.00 -1.56 -0.03 0.00 -0.02 0.00 0.00 41.12 39.51 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 2.05 4.79 -0.04 0.53 -1.09 -1.26 -1.81 121.20 124.37 1uff s ILE 29 Ca 0.79 1.77 -0.01 0.00 -2.23 0.00 0.00 60.65 60.98 1uff s ILE 29 Cb -0.49 -4.20 -0.04 0.00 -1.58 0.00 0.00 42.46 36.15 1uff s ILE 29 CO 0.35 -0.07 0.03 -0.63 -1.23 0.00 0.00 174.94 173.38 1uff s ILE 30 N 2.70 4.43 -0.69 2.92 1.01 0.38 -4.89 121.20 127.07 1uff s ILE 30 Ca 0.40 -0.38 -0.11 0.00 0.00 0.00 0.00 60.65 60.55 1uff s ILE 30 Cb -0.16 -2.95 0.18 0.00 0.01 0.00 0.00 42.46 39.55 1uff s ILE 30 CO 0.09 0.46 0.59 -1.10 0.00 0.00 0.00 174.94 174.98 1uff s GLN 31 N -1.34 3.10 0.55 2.79 -1.52 -0.84 0.12 119.66 122.53 1uff s GLN 31 Ca 0.18 -2.27 -0.18 0.00 -1.95 0.00 0.00 55.36 51.14 1uff s GLN 31 Cb -0.12 -4.17 -0.06 0.00 -0.22 0.00 0.00 33.01 28.45 1uff s GLN 31 CO 0.08 -1.25 1.06 0.08 -0.25 0.00 0.00 175.29 175.01 1uff s VAL 32 N 0.49 3.66 -0.69 1.09 1.01 -1.26 -0.94 120.40 123.76 1uff s VAL 32 Ca 0.14 0.92 0.05 0.00 0.00 0.00 0.00 61.98 63.09 1uff s VAL 32 Cb -0.18 -3.38 0.20 0.00 0.00 0.00 0.00 36.38 33.02 1uff s VAL 32 CO -0.05 -0.33 0.59 -0.67 0.00 0.00 0.00 175.10 174.64 1uff n ASP 33 N -1.51 3.31 -0.44 3.32 -0.08 -0.57 -3.69 116.55 116.89 1uff n ASP 33 Ca 0.10 -3.29 0.38 0.00 -1.51 0.00 0.00 54.79 50.47 1uff n ASP 33 Cb 0.52 -0.74 0.64 0.00 2.34 0.00 0.00 41.12 43.89 1uff n ASP 33 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 1uff n GLU 34 N 1.61 -0.04 0.15 -0.67 1.02 -1.26 0.34 120.64 121.79 1uff n GLU 34 Ca 0.23 1.22 -0.12 0.00 -0.02 0.00 0.00 57.16 58.47 1uff n GLU 34 Cb 0.37 -2.38 -0.07 0.00 -0.02 0.00 0.00 31.44 29.34 1uff n GLU 34 CO 0.00 0.00 0.00 -0.22 1.18 0.00 0.00 177.13 178.09 1uff h LYS 35 N 0.00 -0.60 -6.35 3.49 3.64 -1.97 -3.40 116.57 111.38 1uff h LYS 35 Ca 0.85 0.04 -0.63 0.00 -1.27 0.00 0.00 60.65 59.64 1uff h LYS 35 Cb 2.68 0.14 0.04 0.00 -0.41 0.00 0.00 32.23 34.68 1uff h LYS 35 CO -0.48 -0.40 0.84 2.41 -2.27 0.00 0.00 179.45 179.55 1uff n THR 36 N -4.48 0.21 -4.33 1.00 -1.04 0.15 -4.97 114.28 100.83 1uff n THR 36 Ca -0.07 -0.04 -0.17 0.00 -2.04 0.00 0.00 64.05 61.72 1uff n THR 36 Cb 0.30 -1.46 -0.10 0.00 -1.82 0.00 0.00 70.33 67.25 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 2.10 1.52 0.00 12.58 0.11 -1.26 -4.79 120.40 130.66 1uff s VAL 37 Ca 0.86 -2.15 0.00 0.00 -2.93 0.00 0.00 61.98 57.76 1uff s VAL 37 Cb -0.78 -2.06 0.00 0.00 -1.53 0.00 0.00 36.38 32.01 1uff s VAL 37 CO 0.47 -0.58 0.00 0.61 -3.33 0.00 0.00 175.10 172.27 1uff n GLY 38 N -0.36 -1.62 3.52 6.54 0.00 -1.26 -5.14 105.19 106.87 1uff n GLY 38 Ca -0.08 0.77 -0.30 0.00 0.00 0.00 0.00 46.02 46.41 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 -1.41 0.00 1.61 -0.58 -1.26 -5.01 120.64 113.99 1uff n GLU 39 Ca 0.00 -0.37 0.00 0.00 -0.42 0.00 0.00 57.16 56.37 1uff n GLU 39 Cb 0.00 -2.17 0.00 0.00 -0.57 0.00 0.00 31.44 28.70 1uff n GLU 39 CO 0.00 0.00 0.00 -0.35 -0.48 0.00 0.00 177.13 176.30 1uff n PRO 40 N -4.07 0.00 -1.37 3.49 -0.04 -1.26 -4.33 135.00 127.42 1uff n PRO 40 Ca 0.07 0.00 -0.32 0.00 -0.04 0.00 0.00 63.50 63.20 1uff n PRO 40 Cb 0.54 -0.27 -0.06 0.00 -0.04 0.00 0.00 33.50 33.67 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 2.11 4.14 3.03 0.55 0.00 -1.26 -4.80 105.19 108.96 1uff n GLY 41 Ca 0.00 -1.55 -0.13 0.00 0.00 0.00 0.00 46.02 44.34 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 1.11 -0.20 -0.12 1.61 0.52 -1.26 -3.35 118.94 117.25 1uff s TRP 42 Ca 0.66 0.49 0.02 0.00 0.02 0.00 0.00 56.10 57.30 1uff s TRP 42 Cb 0.22 0.04 0.01 0.00 -1.15 0.00 0.00 33.47 32.59 1uff s TRP 42 CO -0.06 -0.12 -0.20 -0.51 0.02 0.00 0.00 176.95 176.08 1uff s LEU 43 N 0.39 1.97 -0.02 2.99 1.43 -0.45 -4.74 118.68 120.24 1uff s LEU 43 Ca -0.02 -0.54 -0.20 0.00 -1.03 0.00 0.00 54.13 52.34 1uff s LEU 43 Cb -0.04 -1.31 -0.05 0.00 0.03 0.00 0.00 46.19 44.82 1uff s LEU 43 CO -0.02 0.07 0.59 -0.47 0.23 0.00 0.00 176.35 176.75 1uff s TYR 44 N 0.81 3.65 0.10 0.29 5.04 -1.26 -2.76 117.35 123.22 1uff s TYR 44 Ca -0.08 1.16 -0.10 0.00 -2.44 0.00 0.00 57.07 55.61 1uff s TYR 44 Cb -0.16 -2.61 0.00 0.00 0.35 0.00 0.00 41.96 39.54 1uff s TYR 44 CO -0.00 0.31 0.22 0.20 -1.34 0.00 0.00 175.55 174.94 1uff s GLY 45 N -0.02 0.07 -0.07 8.97 0.00 -1.21 -1.51 107.32 113.55 1uff s GLY 45 Ca 0.31 -0.57 0.02 0.00 0.00 0.00 0.00 44.72 44.48 1uff s GLY 45 CO 0.16 -0.75 -0.13 -1.35 0.00 0.00 0.00 173.10 171.04 1uff s SER 46 N -2.86 4.14 0.25 1.64 1.04 -0.11 -3.66 113.70 114.14 1uff s SER 46 Ca 0.05 -0.19 -0.05 0.00 0.48 0.00 0.00 55.95 56.25 1uff s SER 46 Cb 0.04 -1.05 -0.02 0.00 0.10 0.00 0.00 66.02 65.10 1uff s SER 46 CO -0.10 0.31 0.32 0.12 0.98 0.00 0.00 173.24 174.87 1uff s PHE 47 N -0.54 0.92 -0.47 5.02 5.36 0.19 -1.98 117.98 126.48 1uff s PHE 47 Ca 0.07 -1.16 -0.31 0.00 -0.96 0.00 0.00 56.93 54.57 1uff s PHE 47 Cb -0.12 -0.23 -0.15 0.00 -0.34 0.00 0.00 43.02 42.18 1uff s PHE 47 CO 0.02 -0.87 1.72 1.04 -1.46 0.00 0.00 175.22 175.67 1uff n GLN 48 N -0.39 0.00 -2.94 10.12 6.02 -1.26 0.15 117.38 129.07 1uff n GLN 48 Ca 0.01 0.00 -0.17 0.00 -0.01 0.00 0.00 57.00 56.83 1uff n GLN 48 Cb 0.63 -1.14 -0.03 0.00 1.02 0.00 0.00 30.24 30.72 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 5.52 -0.32 2.66 1.08 0.00 -1.26 -4.82 105.19 108.05 1uff n GLY 49 Ca 0.44 0.03 -0.26 0.00 0.00 0.00 0.00 46.02 46.23 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 -2.12 2.37 -0.18 1.61 0.01 0.39 -5.08 114.94 111.94 1uff s ASN 50 Ca 0.34 -0.58 -0.03 0.00 -0.71 0.00 0.00 52.86 51.88 1uff s ASN 50 Cb -0.20 -0.35 0.06 0.00 0.41 0.00 0.00 41.25 41.16 1uff s ASN 50 CO 0.42 -0.32 0.03 -0.36 -1.51 0.00 0.00 177.10 175.36 1uff s PHE 51 N 2.04 1.01 0.00 2.20 0.08 -1.26 0.54 117.98 122.59 1uff s PHE 51 Ca 0.02 -0.79 0.00 0.00 0.12 0.00 0.00 56.93 56.27 1uff s PHE 51 Cb -0.16 -1.01 0.00 0.00 -0.57 0.00 0.00 43.02 41.28 1uff s PHE 51 CO -0.08 -0.58 0.00 0.41 -0.10 0.00 0.00 175.22 174.87 1uff n GLY 52 N 5.05 1.90 3.60 4.36 0.00 -1.24 -4.81 105.19 114.05 1uff n GLY 52 Ca -0.09 -1.00 -0.32 0.00 0.00 0.00 0.00 46.02 44.61 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 -8.59 2.90 0.13 1.61 0.52 -1.08 -3.34 118.94 111.09 1uff s TRP 53 Ca 0.00 -0.02 0.02 0.00 0.02 0.00 0.00 56.10 56.12 1uff s TRP 53 Cb 0.00 -1.63 -0.04 0.00 -1.15 0.00 0.00 33.47 30.65 1uff s TRP 53 CO 0.00 0.37 -0.05 -0.59 0.02 0.00 0.00 176.95 176.70 1uff s PHE 54 N -0.97 1.04 0.01 -1.98 -0.12 -1.11 -3.69 117.98 111.15 1uff s PHE 54 Ca 0.16 -0.92 -0.30 0.00 -0.05 0.00 0.00 56.93 55.82 1uff s PHE 54 Cb -0.11 -0.58 -0.05 0.00 -0.63 0.00 0.00 43.02 41.65 1uff s PHE 54 CO 0.07 -0.13 1.19 -1.25 -0.05 0.00 0.00 175.22 175.04 1uff s PRO 55 N -3.85 4.41 -1.10 1.99 0.04 -1.26 -1.35 135.00 133.88 1uff s PRO 55 Ca 0.16 1.71 -0.25 0.00 0.04 0.00 0.00 61.00 62.66 1uff s PRO 55 Cb 0.05 -3.44 -0.15 0.00 0.04 0.00 0.00 34.50 31.00 1uff s PRO 55 CO -0.01 -0.32 2.04 0.00 0.04 0.00 0.00 177.00 178.75 1uff n ASN 57 N 16.88 0.00 -2.10 0.00 5.15 -1.26 -4.95 115.26 128.98 1uff n ASN 57 Ca 0.43 0.00 -0.18 0.00 -0.60 0.00 0.00 54.58 54.23 1uff n ASN 57 Cb 0.46 0.13 -0.04 0.00 -0.53 0.00 0.00 39.78 39.81 1uff n ASN 57 CO 0.00 0.00 0.00 -1.22 1.40 0.00 0.00 177.26 177.44 1uff n TYR 58 N -1.63 1.13 -3.48 1.20 4.02 -1.12 -4.82 117.16 112.46 1uff n TYR 58 Ca 0.00 -1.78 -0.12 0.00 -0.01 0.00 0.00 57.90 55.99 1uff n TYR 58 Cb 0.00 -1.18 -0.03 0.00 -0.02 0.00 0.00 39.34 38.11 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 -1.47 0.02 -0.04 -0.72 -7.23 -1.26 -2.99 120.40 106.70 1uff s VAL 59 Ca 0.45 -0.13 0.01 0.00 -1.81 0.00 0.00 61.98 60.49 1uff s VAL 59 Cb 0.28 -1.03 0.02 0.00 0.56 0.00 0.00 36.38 36.22 1uff s VAL 59 CO -0.09 -0.07 -0.03 -1.83 -0.31 0.00 0.00 175.10 172.77 1uff s GLU 60 N -3.41 0.66 -0.59 4.82 -1.05 -0.20 -4.75 118.70 114.18 1uff s GLU 60 Ca -0.00 -0.07 -0.26 0.00 -0.15 0.00 0.00 54.97 54.49 1uff s GLU 60 Cb -0.00 -0.71 -0.04 0.00 -0.44 0.00 0.00 34.13 32.94 1uff s GLU 60 CO -0.10 -0.08 2.07 0.21 0.95 0.00 0.00 175.26 178.32 1uff s LYS 61 N 0.84 2.40 0.74 -4.83 2.20 -1.26 -1.98 119.74 117.85 1uff s LYS 61 Ca -0.10 0.82 -0.12 0.00 -0.36 0.00 0.00 55.97 56.21 1uff s LYS 61 Cb -0.13 -4.51 0.04 0.00 -1.51 0.00 0.00 37.83 31.72 1uff s LYS 61 CO -0.00 -3.02 1.11 0.00 -0.36 0.00 0.00 175.35 173.08 1uff s MET 62 N 7.52 2.34 0.35 4.03 0.23 -1.25 -4.99 119.30 127.52 1uff s MET 62 Ca 0.78 1.30 -0.26 0.00 -1.03 0.00 0.00 55.69 56.48 1uff s MET 62 Cb -0.14 -1.90 -0.09 0.00 -1.53 0.00 0.00 34.83 31.17 1uff s MET 62 CO 0.21 -1.60 1.06 -1.25 -2.03 0.00 0.00 175.02 171.41 1uff s PRO 63 N -4.57 4.36 -0.43 3.16 0.04 -1.26 -4.99 135.00 131.31 1uff s PRO 63 Ca 0.64 1.62 0.02 0.00 0.04 0.00 0.00 61.00 63.32 1uff s PRO 63 Cb -0.19 -2.80 0.14 0.00 0.04 0.00 0.00 34.50 31.68 1uff s PRO 63 CO 0.51 0.01 0.26 0.45 0.04 0.00 0.00 177.00 178.26 1uff s SER 64 N -1.30 3.31 0.43 6.66 0.15 -1.26 -5.06 113.70 116.64 1uff s SER 64 Ca 0.52 -2.63 0.00 0.00 0.70 0.00 0.00 55.95 54.55 1uff s SER 64 Cb -0.26 -0.84 0.00 0.00 -1.71 0.00 0.00 66.02 63.21 1uff s SER 64 CO 0.33 -0.26 0.00 -0.24 1.20 0.00 0.00 173.24 174.27 1uff n SER 65 N 3.51 -7.06 -3.79 5.45 2.88 -1.26 -4.88 113.62 108.47 1uff n SER 65 Ca 0.12 1.11 -0.28 0.00 -1.33 0.00 0.00 58.87 58.49 1uff n SER 65 Cb 0.37 -3.72 -0.11 0.00 -0.75 0.00 0.00 64.21 59.99 1uff n SER 65 CO 0.00 0.00 0.00 1.21 -1.23 0.00 0.00 175.04 175.02 1uff n GLU 66 N -1.21 1.70 -2.57 -1.46 0.00 -1.26 -5.09 120.64 110.76 1uff n GLU 66 Ca 0.00 -4.35 -0.37 0.00 0.00 0.00 0.00 57.16 52.44 1uff n GLU 66 Cb 0.08 -2.20 -0.04 0.00 0.00 0.00 0.00 31.44 29.27 1uff n GLU 66 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.13 178.34 1uff s ASN 67 N -1.39 6.94 0.21 4.31 3.84 -1.26 -4.69 114.94 122.89 1uff s ASN 67 Ca 0.27 2.05 0.00 0.00 0.21 0.00 0.00 52.86 55.39 1uff s ASN 67 Cb -0.01 -2.59 0.00 0.00 -0.55 0.00 0.00 41.25 38.10 1uff s ASN 67 CO -0.16 -0.37 0.00 -0.62 -2.79 0.00 0.00 177.10 173.17 1uff n GLU 68 N 0.25 -5.35 -3.69 0.43 -0.58 -1.26 -5.07 120.64 105.37 1uff n GLU 68 Ca 0.03 3.81 -0.14 0.00 -0.42 0.00 0.00 57.16 60.45 1uff n GLU 68 Cb 0.49 -4.08 -0.09 0.00 -0.57 0.00 0.00 31.44 27.19 1uff n GLU 68 CO 0.00 0.00 0.00 0.21 -0.48 0.00 0.00 177.13 176.86 1uff s LYS 69 N -0.87 0.64 -0.26 3.49 2.36 -1.26 -5.14 119.74 118.70 1uff s LYS 69 Ca 0.00 0.62 -0.10 0.00 -2.55 0.00 0.00 55.97 53.94 1uff s LYS 69 Cb 0.00 0.31 -0.05 0.00 -1.05 0.00 0.00 37.83 37.04 1uff s LYS 69 CO 0.00 -0.10 0.16 0.00 1.55 0.00 0.00 175.35 176.96 1uff s ALA 70 N 0.05 3.53 0.24 3.13 0.00 -1.26 -5.06 121.76 122.39 1uff s ALA 70 Ca -0.02 -0.99 -0.30 0.00 0.00 0.00 0.00 51.96 50.65 1uff s ALA 70 Cb -0.03 -2.36 -0.09 0.00 0.00 0.00 0.00 23.12 20.64 1uff s ALA 70 CO 0.02 -0.36 1.23 0.08 0.00 0.00 0.00 175.76 176.72 1uff s VAL 71 N 1.39 3.30 -0.28 0.00 1.01 -1.26 -4.89 120.40 119.66 1uff s VAL 71 Ca 0.07 1.16 -0.30 0.00 0.00 0.00 0.00 61.98 62.91 1uff s VAL 71 Cb -0.15 -3.74 -0.07 0.00 0.00 0.00 0.00 36.38 32.42 1uff s VAL 71 CO 0.07 0.22 2.23 -0.24 0.00 0.00 0.00 175.10 177.38 1uff n SER 72 N 1.95 2.81 -4.20 3.32 2.88 -1.26 -4.94 113.62 114.19 1uff n SER 72 Ca 0.03 0.23 -0.30 0.00 -1.33 0.00 0.00 58.87 57.50 1uff n SER 72 Cb 0.44 -1.46 0.19 0.00 -0.75 0.00 0.00 64.21 62.63 1uff n SER 72 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 1uff s PRO 73 N 6.44 0.11 -0.19 -1.46 0.04 -1.26 -5.10 135.00 133.58 1uff s PRO 73 Ca 1.04 -0.10 -0.13 0.00 0.04 0.00 0.00 61.00 61.86 1uff s PRO 73 Cb -0.51 -1.75 0.06 0.00 0.04 0.00 0.00 34.50 32.34 1uff s PRO 73 CO 0.39 -2.82 0.48 -1.59 0.04 0.00 0.00 177.00 173.50 1uff s LYS 74 N -5.55 0.50 0.29 4.56 -2.85 -1.26 -5.17 119.74 110.25 1uff s LYS 74 Ca 0.70 0.82 0.04 0.00 -1.00 0.00 0.00 55.97 56.53 1uff s LYS 74 Cb -0.09 0.10 -0.06 0.00 -2.06 0.00 0.00 37.83 35.72 1uff s LYS 74 CO 0.54 -0.13 0.03 -1.59 0.10 0.00 0.00 175.35 174.30 1uff s LYS 75 N 1.08 1.53 -0.05 1.78 -2.85 -1.26 -5.16 119.74 114.81 1uff s LYS 75 Ca -0.07 -1.82 -0.17 0.00 -1.00 0.00 0.00 55.97 52.91 1uff s LYS 75 Cb -0.06 -0.80 0.03 0.00 -2.06 0.00 0.00 37.83 34.94 1uff s LYS 75 CO -0.10 -0.14 0.39 0.00 0.10 0.00 0.00 175.35 175.61 1uff s ALA 76 N -3.32 -0.99 -0.30 0.59 0.00 -1.26 -5.16 121.76 111.32 1uff s ALA 76 Ca 0.33 0.64 -0.16 0.00 0.00 0.00 0.00 51.96 52.77 1uff s ALA 76 Cb 0.07 -0.07 0.18 0.00 0.00 0.00 0.00 23.12 23.30 1uff s ALA 76 CO 0.13 -0.27 1.14 -1.17 0.00 0.00 0.00 175.76 175.60 1uff s LEU 77 N -1.03 -0.27 -0.43 0.00 2.96 -1.26 -5.12 118.68 113.52 1uff s LEU 77 Ca -0.11 0.41 -0.06 0.00 -0.22 0.00 0.00 54.13 54.15 1uff s LEU 77 Cb -0.04 1.36 0.11 0.00 0.50 0.00 0.00 46.19 48.12 1uff s LEU 77 CO 0.05 -0.06 0.26 -0.76 -1.32 0.00 0.00 176.35 174.52 1uff s LEU 78 N 1.55 5.41 0.59 -0.68 1.43 -1.26 -5.09 118.68 120.64 1uff s LEU 78 Ca -0.06 -1.93 -0.16 0.00 -1.03 0.00 0.00 54.13 50.96 1uff s LEU 78 Cb -0.03 -1.92 -0.04 0.00 0.03 0.00 0.00 46.19 44.24 1uff s LEU 78 CO -0.14 -0.60 1.05 -2.16 0.23 0.00 0.00 176.35 174.73 1uff s PRO 79 N 1.26 3.38 1.01 1.29 0.04 -1.26 -5.05 135.00 135.66 1uff s PRO 79 Ca 0.07 1.17 -0.15 0.00 0.04 0.00 0.00 61.00 62.12 1uff s PRO 79 Cb -0.24 -2.04 0.20 0.00 0.04 0.00 0.00 34.50 32.45 1uff s PRO 79 CO -0.02 -0.76 1.18 -1.25 0.04 0.00 0.00 177.00 176.19 1uff s PRO 80 N -4.10 0.35 0.02 0.56 0.04 -1.26 -5.10 135.00 125.51 1uff s PRO 80 Ca 0.63 -0.01 -0.07 0.00 0.04 0.00 0.00 61.00 61.59 1uff s PRO 80 Cb -0.15 -1.77 -0.00 0.00 0.04 0.00 0.00 34.50 32.61 1uff s PRO 80 CO 0.37 -2.67 0.12 -0.08 0.04 0.00 0.00 177.00 174.78 1uff s THR 81 N -3.38 0.11 0.12 1.26 -1.32 -1.26 -5.17 115.64 106.00 1uff s THR 81 Ca 0.69 -0.90 -0.26 0.00 -1.21 0.00 0.00 61.69 60.01 1uff s THR 81 Cb -0.10 -0.70 0.07 0.00 -1.51 0.00 0.00 72.50 70.26 1uff s THR 81 CO 0.54 -0.50 0.90 0.54 -2.21 0.00 0.00 174.62 173.90 1uff s VAL 82 N -2.09 0.00 -0.18 5.08 0.11 -1.26 -5.19 120.40 116.88 1uff s VAL 82 Ca -0.09 -0.46 -0.30 0.00 -2.93 0.00 0.00 61.98 58.19 1uff s VAL 82 Cb -0.04 -1.66 0.14 0.00 -1.53 0.00 0.00 36.38 33.29 1uff s VAL 82 CO -0.02 0.00 1.07 -0.55 -3.33 0.00 0.00 175.10 172.27 1uff s SER 83 N -2.80 -0.30 -0.28 3.54 0.15 -1.26 -5.18 113.70 107.58 1uff s SER 83 Ca 0.09 0.30 -0.24 0.00 0.70 0.00 0.00 55.95 56.81 1uff s SER 83 Cb -0.02 0.25 0.10 0.00 -1.71 0.00 0.00 66.02 64.64 1uff s SER 83 CO -0.01 -0.30 0.86 -0.22 1.20 0.00 0.00 173.24 174.77 1uff s LEU 84 N -1.21 -0.63 0.18 3.45 1.98 -1.26 -5.18 118.68 116.00 1uff s LEU 84 Ca 0.01 1.19 -0.14 0.00 -2.89 0.00 0.00 54.13 52.30 1uff s LEU 84 Cb -0.01 2.18 0.01 0.00 0.66 0.00 0.00 46.19 49.04 1uff s LEU 84 CO -0.01 -0.20 0.41 -0.94 -1.89 0.00 0.00 176.35 173.72 1uff s SER 85 N 0.50 -0.12 -0.18 3.68 1.04 -1.26 -5.18 113.70 112.19 1uff s SER 85 Ca -0.00 -0.64 -0.29 0.00 0.48 0.00 0.00 55.95 55.49 1uff s SER 85 Cb -0.05 0.51 0.12 0.00 0.10 0.00 0.00 66.02 66.70 1uff s SER 85 CO -0.05 -0.97 0.97 0.00 0.98 0.00 0.00 173.24 174.17 1uff s ALA 86 N -3.91 -1.92 -0.18 5.32 0.00 -1.26 -5.17 121.76 114.64 1uff s ALA 86 Ca 0.12 1.63 -0.12 0.00 0.00 0.00 0.00 51.96 53.59 1uff s ALA 86 Cb 0.01 -0.80 0.05 0.00 0.00 0.00 0.00 23.12 22.38 1uff s ALA 86 CO -0.02 -0.30 0.45 0.99 0.00 0.00 0.00 175.76 176.88 1uff s THR 87 N -0.80 -0.01 -0.05 0.00 2.01 -1.26 -5.16 115.64 110.37 1uff s THR 87 Ca -0.02 0.05 -0.19 0.00 0.31 0.00 0.00 61.69 61.85 1uff s THR 87 Cb -0.01 -0.65 0.04 0.00 0.01 0.00 0.00 72.50 71.89 1uff s THR 87 CO 0.01 0.02 0.42 -0.44 -0.69 0.00 0.00 174.62 173.94 1uff s SER 88 N 0.98 -0.35 -0.30 3.53 0.01 -1.26 -5.13 113.70 111.18 1uff s SER 88 Ca -0.06 0.37 -0.17 0.00 1.31 0.00 0.00 55.95 57.40 1uff s SER 88 Cb -0.06 0.46 0.18 0.00 0.21 0.00 0.00 66.02 66.81 1uff s SER 88 CO -0.08 -0.44 1.19 -0.83 0.41 0.00 0.00 173.24 173.48 1uff s GLY 89 N -1.06 -0.88 1.09 3.44 0.00 -1.26 -5.18 107.32 103.47 1uff s GLY 89 Ca -0.11 2.38 -0.18 0.00 0.00 0.00 0.00 44.72 46.81 1uff s GLY 89 CO 0.05 4.26 1.22 2.56 0.00 0.00 0.00 173.10 181.19 1uff s PRO 90 N 2.92 -0.32 0.25 2.90 0.04 -1.26 -5.10 135.00 134.43 1uff s PRO 90 Ca 0.32 -0.26 0.02 0.00 0.04 0.00 0.00 61.00 61.12 1uff s PRO 90 Cb 0.01 -1.72 -0.04 0.00 0.04 0.00 0.00 34.50 32.80 1uff s PRO 90 CO -0.22 -3.08 0.18 -1.12 0.04 0.00 0.00 177.00 172.80 1uff s SER 91 N -4.41 0.72 0.17 6.66 0.01 -1.26 -5.09 113.70 110.50 1uff s SER 91 Ca 0.73 -1.52 0.00 0.00 1.31 0.00 0.00 55.95 56.47 1uff s SER 91 Cb -0.06 0.43 0.00 0.00 0.21 0.00 0.00 66.02 66.60 1uff s SER 91 CO 0.54 -0.91 0.00 -0.24 0.41 0.00 0.00 173.24 173.04 1uff n SER 92 N -0.71 0.10 0.00 2.44 2.88 -1.26 -5.38 113.62 111.70 1uff n SER 92 Ca 0.04 0.29 0.00 0.00 -1.33 0.00 0.00 58.87 57.87 1uff n SER 92 Cb 0.65 0.16 0.00 0.00 -0.75 0.00 0.00 64.21 64.27 1uff n SER 92 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42