#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uff h SER 2 N 0.00 0.00 -6.17 1.61 0.02 -2.02 -3.49 113.55 103.50 1uff h SER 2 Ca 0.00 -0.15 -0.26 0.00 -0.84 0.00 0.00 61.79 60.53 1uff h SER 2 Cb 0.00 0.00 0.01 0.00 0.14 0.00 0.00 62.40 62.55 1uff h SER 2 CO 0.00 0.87 -1.00 -0.24 -1.14 0.00 0.00 176.83 175.32 1uff n SER 3 N -4.61 -6.28 0.00 3.07 2.88 -1.26 -4.85 113.62 102.58 1uff n SER 3 Ca -0.11 0.08 0.00 0.00 -1.33 0.00 0.00 58.87 57.51 1uff n SER 3 Cb 0.31 -2.78 0.00 0.00 -0.75 0.00 0.00 64.21 60.99 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 -0.17 -2.11 3.45 0.46 0.00 -1.26 -5.15 105.19 100.42 1uff n GLY 4 Ca -0.02 0.67 -0.32 0.00 0.00 0.00 0.00 46.02 46.35 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 -1.59 -1.53 0.01 1.61 2.88 -1.26 -4.98 113.62 108.76 1uff n SER 5 Ca 0.00 0.17 -0.01 0.00 -1.33 0.00 0.00 58.87 57.70 1uff n SER 5 Cb 0.00 -1.22 -0.00 0.00 -0.75 0.00 0.00 64.21 62.23 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 -2.67 0.86 0.00 -3.46 7.64 -1.25 -5.00 113.62 109.73 1uff n SER 6 Ca 0.06 0.12 0.00 0.00 1.01 0.00 0.00 58.87 60.06 1uff n SER 6 Cb 0.55 -0.32 0.00 0.00 -1.01 0.00 0.00 64.21 63.43 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 -2.67 2.95 0.23 0.00 -1.26 -4.68 105.19 102.82 1uff n GLY 7 Ca -0.02 -1.16 -0.10 0.00 0.00 0.00 0.00 46.02 44.74 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 -1.71 0.15 -0.07 1.61 1.51 0.10 -3.09 117.35 115.84 1uff s TYR 8 Ca 0.00 -0.30 -0.04 0.00 -1.01 0.00 0.00 57.07 55.72 1uff s TYR 8 Cb 0.00 -0.11 -0.04 0.00 -0.11 0.00 0.00 41.96 41.70 1uff s TYR 8 CO 0.00 -0.13 0.11 0.50 -1.11 0.00 0.00 175.55 174.93 1uff s ARG 9 N -0.90 3.29 -0.46 -0.62 3.52 -1.04 0.13 118.95 122.86 1uff s ARG 9 Ca -0.10 -0.28 -0.29 0.00 -0.13 0.00 0.00 55.73 54.93 1uff s ARG 9 Cb -0.06 -3.04 0.02 0.00 -1.56 0.00 0.00 34.95 30.31 1uff s ARG 9 CO -0.00 0.72 1.34 0.00 -0.81 0.00 0.00 175.30 176.55 1uff s ALA 10 N -1.09 3.03 0.05 6.12 0.00 -1.06 -1.61 121.76 127.20 1uff s ALA 10 Ca 0.18 -0.34 -0.33 0.00 0.00 0.00 0.00 51.96 51.47 1uff s ALA 10 Cb -0.12 -3.96 -0.19 0.00 0.00 0.00 0.00 23.12 18.85 1uff s ALA 10 CO 0.08 -2.46 1.47 -0.07 0.00 0.00 0.00 175.76 174.78 1uff h LEU 11 N 12.11 -0.91 -9.03 0.00 3.38 -1.85 -2.84 115.31 116.16 1uff h LEU 11 Ca -0.26 0.02 -0.51 0.00 0.09 0.00 0.00 57.88 57.22 1uff h LEU 11 Cb 1.09 0.24 -0.14 0.00 0.09 0.00 0.00 40.66 41.93 1uff h LEU 11 CO 1.12 -0.60 -0.74 -0.31 0.09 0.00 0.00 178.44 178.00 1uff s TYR 12 N -5.65 1.94 0.01 1.13 2.02 -1.26 -4.66 117.35 110.87 1uff s TYR 12 Ca -0.18 -0.50 -0.30 0.00 -0.37 0.00 0.00 57.07 55.72 1uff s TYR 12 Cb 0.02 -0.90 -0.04 0.00 -0.40 0.00 0.00 41.96 40.64 1uff s TYR 12 CO 0.57 0.48 1.19 -1.25 -1.57 0.00 0.00 175.55 174.96 1uff s PRO 13 N -3.61 4.40 0.00 -1.71 0.04 -1.26 -4.19 135.00 128.68 1uff s PRO 13 Ca 0.26 1.71 0.01 0.00 0.04 0.00 0.00 61.00 63.02 1uff s PRO 13 Cb -0.02 -3.45 -0.01 0.00 0.04 0.00 0.00 34.50 31.07 1uff s PRO 13 CO 0.10 -0.33 -0.04 0.12 0.04 0.00 0.00 177.00 176.89 1uff s PHE 14 N 1.57 0.40 -0.02 0.56 2.19 -1.17 -4.94 117.98 116.57 1uff s PHE 14 Ca 0.57 -0.12 -0.02 0.00 0.33 0.00 0.00 56.93 57.69 1uff s PHE 14 Cb -0.27 -0.25 -0.04 0.00 -1.31 0.00 0.00 43.02 41.15 1uff s PHE 14 CO 0.26 -0.02 0.14 -1.21 1.83 0.00 0.00 175.22 176.22 1uff s GLU 15 N -0.27 3.30 -0.14 10.12 2.02 -1.26 -3.21 118.70 129.27 1uff s GLU 15 Ca 0.00 -0.36 -0.37 0.00 0.02 0.00 0.00 54.97 54.27 1uff s GLU 15 Cb -0.03 -3.02 -0.14 0.00 0.10 0.00 0.00 34.13 31.05 1uff s GLU 15 CO -0.00 0.68 1.77 0.00 0.02 0.00 0.00 175.26 177.73 1uff n ALA 16 N 1.17 0.36 -0.03 5.21 0.00 -1.26 -4.85 120.51 121.12 1uff n ALA 16 Ca -0.13 0.35 -0.18 0.00 0.00 0.00 0.00 53.44 53.48 1uff n ALA 16 Cb 0.53 -2.35 -0.14 0.00 0.00 0.00 0.00 19.45 17.49 1uff n ALA 16 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1uff n ARG 17 N 5.63 0.72 -0.43 0.00 3.00 -1.26 -4.96 116.66 119.36 1uff n ARG 17 Ca 0.23 0.24 0.00 0.00 -0.00 0.00 0.00 57.85 58.32 1uff n ARG 17 Cb 0.22 -1.68 0.00 0.00 0.00 0.00 0.00 32.46 31.00 1uff n ARG 17 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.63 177.72 1uff n ASN 18 N -3.34 0.00 -0.02 6.15 4.13 -1.26 -5.02 115.26 115.89 1uff n ASN 18 Ca -0.32 -0.84 -0.10 0.00 1.68 0.00 0.00 54.58 55.00 1uff n ASN 18 Cb 1.04 0.00 -0.14 0.00 -1.54 0.00 0.00 39.78 39.14 1uff n ASN 18 CO 0.00 0.00 0.00 1.57 0.28 0.00 0.00 177.26 179.11 1uff n HIS 19 N -1.24 0.97 -1.86 3.10 -0.00 -1.26 -4.12 115.22 110.80 1uff n HIS 19 Ca 0.00 0.33 -0.29 0.00 0.46 0.00 0.00 57.72 58.23 1uff n HIS 19 Cb 0.00 -1.17 0.04 0.00 -0.12 0.00 0.00 29.99 28.73 1uff n HIS 19 CO 0.00 0.00 0.00 -0.25 0.46 0.00 0.00 176.34 176.55 1uff n ASP 20 N -3.07 5.89 -4.96 0.26 9.92 -1.26 -5.02 116.55 118.31 1uff n ASP 20 Ca -0.19 -3.76 -0.22 0.00 -0.53 0.00 0.00 54.79 50.08 1uff n ASP 20 Cb 1.06 -0.59 -0.02 0.00 -0.64 0.00 0.00 41.12 40.93 1uff n ASP 20 CO 0.00 0.00 0.00 -1.61 0.13 0.00 0.00 177.20 175.72 1uff s GLU 21 N -3.69 3.45 -0.12 -1.24 0.41 -1.26 -2.94 118.70 113.31 1uff s GLU 21 Ca 0.55 -0.64 -0.08 0.00 -0.41 0.00 0.00 54.97 54.39 1uff s GLU 21 Cb 0.44 -2.83 -0.04 0.00 -1.78 0.00 0.00 34.13 29.92 1uff s GLU 21 CO -0.03 0.36 0.16 1.41 -0.49 0.00 0.00 175.26 176.67 1uff s MET 22 N -4.05 3.61 -0.14 1.61 -2.45 -1.13 -4.62 119.30 112.13 1uff s MET 22 Ca 0.36 -0.10 -0.04 0.00 -1.25 0.00 0.00 55.69 54.65 1uff s MET 22 Cb -0.09 -3.23 -0.03 0.00 1.25 0.00 0.00 34.83 32.72 1uff s MET 22 CO 0.31 0.69 0.00 -1.54 1.05 0.00 0.00 175.02 175.53 1uff s SER 23 N -0.79 5.16 0.34 1.11 1.04 -1.26 -4.15 113.70 115.15 1uff s SER 23 Ca 0.15 0.01 -0.13 0.00 0.48 0.00 0.00 55.95 56.46 1uff s SER 23 Cb -0.12 -1.74 0.03 0.00 0.10 0.00 0.00 66.02 64.28 1uff s SER 23 CO 0.04 0.23 0.66 0.72 0.98 0.00 0.00 173.24 175.87 1uff s PHE 24 N -0.00 0.33 0.05 5.02 -0.12 -1.20 -4.97 117.98 117.10 1uff s PHE 24 Ca 0.03 -0.82 0.01 0.00 -0.05 0.00 0.00 56.93 56.10 1uff s PHE 24 Cb -0.13 0.50 -0.03 0.00 -0.63 0.00 0.00 43.02 42.74 1uff s PHE 24 CO 0.02 -1.33 -0.06 -0.80 -0.05 0.00 0.00 175.22 173.00 1uff s ASN 25 N -3.08 0.73 0.21 1.98 0.01 -1.26 -3.05 114.94 110.48 1uff s ASN 25 Ca 0.19 -0.69 -0.32 0.00 -0.71 0.00 0.00 52.86 51.34 1uff s ASN 25 Cb -0.03 0.08 -0.15 0.00 0.41 0.00 0.00 41.25 41.56 1uff s ASN 25 CO 0.13 -0.33 1.25 -1.54 -1.51 0.00 0.00 177.10 175.10 1uff n SER 26 N 1.03 1.91 -0.61 -1.22 3.41 -1.26 -3.40 113.62 113.48 1uff n SER 26 Ca -0.20 1.15 0.00 0.00 -0.26 0.00 0.00 58.87 59.56 1uff n SER 26 Cb 0.57 -1.31 0.00 0.00 -0.26 0.00 0.00 64.21 63.21 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 2.00 0.50 3.03 5.00 0.00 -1.07 -4.96 105.19 109.69 1uff n GLY 27 Ca 0.13 -0.30 -0.12 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.21 0.29 -0.06 1.61 1.01 -1.22 -5.00 116.67 111.09 1uff s ASP 28 Ca 0.00 0.56 -0.30 0.00 0.71 0.00 0.00 52.55 53.52 1uff s ASP 28 Cb 0.00 0.89 -0.04 0.00 1.01 0.00 0.00 42.92 44.79 1uff s ASP 28 CO 0.00 -0.26 1.30 -0.63 0.21 0.00 0.00 175.17 175.79 1uff s ILE 29 N 2.48 4.06 0.09 0.77 -1.09 -1.26 -2.56 121.20 123.69 1uff s ILE 29 Ca 0.03 1.38 0.05 0.00 -2.23 0.00 0.00 60.65 59.87 1uff s ILE 29 Cb -0.13 -3.89 -0.04 0.00 -1.58 0.00 0.00 42.46 36.82 1uff s ILE 29 CO -0.11 -0.04 0.00 -0.63 -1.23 0.00 0.00 174.94 172.94 1uff s ILE 30 N 2.66 4.03 -0.55 2.92 1.01 0.34 -4.86 121.20 126.75 1uff s ILE 30 Ca 0.59 -1.00 -0.11 0.00 0.00 0.00 0.00 60.65 60.13 1uff s ILE 30 Cb -0.26 -2.93 0.14 0.00 0.01 0.00 0.00 42.46 39.42 1uff s ILE 30 CO 0.22 0.11 0.45 -1.10 0.00 0.00 0.00 174.94 174.62 1uff s GLN 31 N -2.34 2.78 0.16 2.79 -1.52 -1.11 0.01 119.66 120.44 1uff s GLN 31 Ca 0.26 -1.89 -0.25 0.00 -1.95 0.00 0.00 55.36 51.53 1uff s GLN 31 Cb -0.12 -4.09 -0.08 0.00 -0.22 0.00 0.00 33.01 28.50 1uff s GLN 31 CO 0.19 -1.25 0.77 0.08 -0.25 0.00 0.00 175.29 174.83 1uff s VAL 32 N 1.19 4.38 -0.49 1.09 1.01 -1.26 -0.11 120.40 126.22 1uff s VAL 32 Ca 0.07 1.69 0.03 0.00 0.00 0.00 0.00 61.98 63.77 1uff s VAL 32 Cb -0.25 -4.13 0.13 0.00 0.00 0.00 0.00 36.38 32.12 1uff s VAL 32 CO -0.01 0.52 0.23 -0.62 0.00 0.00 0.00 175.10 175.23 1uff s ASP 33 N -1.12 4.60 0.47 3.32 -1.08 -0.99 -3.84 116.67 118.03 1uff s ASP 33 Ca 0.36 -2.75 0.21 0.00 -0.52 0.00 0.00 52.55 49.85 1uff s ASP 33 Cb -0.23 -1.68 1.22 0.00 -1.46 0.00 0.00 42.92 40.77 1uff s ASP 33 CO 0.26 -0.30 1.92 -0.33 0.52 0.00 0.00 175.17 177.24 1uff h GLU 34 N 6.91 0.23 0.02 4.34 5.08 -1.94 -0.12 114.58 129.11 1uff h GLU 34 Ca -0.06 -0.01 0.01 0.00 -1.00 0.00 0.00 59.36 58.29 1uff h GLU 34 Cb 0.94 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 30.12 1uff h GLU 34 CO 0.65 0.15 -0.07 -0.22 -1.00 0.00 0.00 179.01 178.52 1uff h LYS 35 N 0.24 -0.14 -6.56 2.33 3.64 -1.98 -3.43 116.57 110.67 1uff h LYS 35 Ca 0.37 0.01 -0.59 0.00 -1.27 0.00 0.00 60.65 59.17 1uff h LYS 35 Cb 1.09 0.03 0.14 0.00 -0.41 0.00 0.00 32.23 33.09 1uff h LYS 35 CO -0.08 -0.09 -0.06 2.41 -2.27 0.00 0.00 179.45 179.36 1uff n THR 36 N -5.19 2.39 -0.58 1.00 -1.04 -0.06 -4.91 114.28 105.88 1uff n THR 36 Ca -0.06 -0.50 -0.30 0.00 -2.04 0.00 0.00 64.05 61.15 1uff n THR 36 Cb 0.12 -0.93 0.21 0.00 -1.82 0.00 0.00 70.33 67.91 1uff n THR 36 CO 0.00 0.00 0.00 1.33 -0.64 0.00 0.00 175.07 175.76 1uff n VAL 37 N -0.86 0.00 0.00 12.58 0.24 -1.26 -4.97 118.33 124.06 1uff n VAL 37 Ca 0.11 -0.31 0.00 0.00 -2.04 0.00 0.00 64.34 62.10 1uff n VAL 37 Cb 0.41 -0.87 0.00 0.00 -1.47 0.00 0.00 33.84 31.90 1uff n VAL 37 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1uff n GLY 38 N 1.15 3.68 3.35 7.63 0.00 -1.26 -4.75 105.19 114.98 1uff n GLY 38 Ca 0.04 -0.22 -0.31 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.29 -1.79 0.00 1.61 1.02 -1.26 -4.83 120.64 115.10 1uff n GLU 39 Ca 0.00 -0.50 0.11 0.00 -0.02 0.00 0.00 57.16 56.75 1uff n GLU 39 Cb 0.00 -1.86 0.64 0.00 -0.02 0.00 0.00 31.44 30.20 1uff n GLU 39 CO 0.00 0.00 0.00 -0.35 1.18 0.00 0.00 177.13 177.96 1uff n PRO 40 N -2.97 0.75 -0.17 3.49 -0.04 -1.26 -2.29 135.00 132.51 1uff n PRO 40 Ca 0.02 0.00 0.04 0.00 -0.04 0.00 0.00 63.50 63.52 1uff n PRO 40 Cb 0.59 -1.45 0.06 0.00 -0.04 0.00 0.00 33.50 32.66 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 0.48 2.33 3.19 0.55 0.00 -1.26 -5.05 105.19 105.43 1uff n GLY 41 Ca 0.16 -0.47 -0.16 0.00 0.00 0.00 0.00 46.02 45.56 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 -1.37 1.16 -0.03 1.61 0.52 -0.97 -3.70 118.94 116.16 1uff s TRP 42 Ca 0.13 -0.61 -0.01 0.00 0.02 0.00 0.00 56.10 55.63 1uff s TRP 42 Cb 0.12 -0.63 0.03 0.00 -1.15 0.00 0.00 33.47 31.84 1uff s TRP 42 CO 0.01 0.05 0.03 -0.51 0.02 0.00 0.00 176.95 176.55 1uff s LEU 43 N -2.40 0.72 -0.02 2.99 1.43 -0.57 -4.50 118.68 116.32 1uff s LEU 43 Ca 0.06 0.02 -0.01 0.00 -1.03 0.00 0.00 54.13 53.17 1uff s LEU 43 Cb -0.04 -0.17 -0.04 0.00 0.03 0.00 0.00 46.19 45.97 1uff s LEU 43 CO 0.01 -0.17 0.08 -0.47 0.23 0.00 0.00 176.35 176.03 1uff s TYR 44 N 1.54 3.32 0.27 0.29 5.04 -1.26 -2.17 117.35 124.38 1uff s TYR 44 Ca -0.03 0.24 -0.15 0.00 -2.44 0.00 0.00 57.07 54.70 1uff s TYR 44 Cb -0.13 -1.77 0.01 0.00 0.35 0.00 0.00 41.96 40.42 1uff s TYR 44 CO -0.03 0.56 0.56 0.20 -1.34 0.00 0.00 175.55 175.51 1uff s GLY 45 N -1.59 0.41 -0.13 8.97 0.00 -1.23 -2.33 107.32 111.41 1uff s GLY 45 Ca 0.21 -0.75 -0.00 0.00 0.00 0.00 0.00 44.72 44.17 1uff s GLY 45 CO 0.12 -0.48 -0.07 -1.35 0.00 0.00 0.00 173.10 171.32 1uff s SER 46 N -3.01 2.41 0.44 1.64 1.04 0.84 -3.60 113.70 113.46 1uff s SER 46 Ca 0.19 -0.43 0.06 0.00 0.48 0.00 0.00 55.95 56.25 1uff s SER 46 Cb -0.02 -0.87 -0.05 0.00 0.10 0.00 0.00 66.02 65.17 1uff s SER 46 CO 0.09 -0.14 0.07 0.12 0.98 0.00 0.00 173.24 174.36 1uff s PHE 47 N 1.68 2.36 -0.38 5.02 5.36 0.50 -2.74 117.98 129.79 1uff s PHE 47 Ca 0.04 -0.72 -0.33 0.00 -0.96 0.00 0.00 56.93 54.95 1uff s PHE 47 Cb -0.13 -1.80 -0.14 0.00 -0.34 0.00 0.00 43.02 40.60 1uff s PHE 47 CO -0.08 0.29 1.60 1.04 -1.46 0.00 0.00 175.22 176.61 1uff n GLN 48 N -1.14 0.00 -3.35 10.12 6.02 -1.26 0.18 117.38 127.95 1uff n GLN 48 Ca -0.07 0.00 -0.24 0.00 -0.01 0.00 0.00 57.00 56.68 1uff n GLN 48 Cb 0.66 -1.14 -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 5.55 -0.34 2.73 1.08 0.00 -1.26 -4.83 105.19 108.12 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 -2.41 1.48 -0.15 1.61 0.01 0.48 -5.11 114.94 110.85 1uff s ASN 50 Ca 0.46 -0.18 -0.03 0.00 -0.71 0.00 0.00 52.86 52.41 1uff s ASN 50 Cb -0.27 0.17 0.05 0.00 0.41 0.00 0.00 41.25 41.61 1uff s ASN 50 CO 0.57 -0.31 0.03 -0.36 -1.51 0.00 0.00 177.10 175.52 1uff s PHE 51 N 2.26 0.84 0.02 2.20 0.40 -1.26 0.19 117.98 122.63 1uff s PHE 51 Ca 0.05 -0.58 -0.01 0.00 -0.60 0.00 0.00 56.93 55.78 1uff s PHE 51 Cb -0.15 -0.93 0.00 0.00 0.51 0.00 0.00 43.02 42.46 1uff s PHE 51 CO -0.09 -0.51 0.04 0.41 0.70 0.00 0.00 175.22 175.77 1uff n GLY 52 N 5.10 2.14 3.73 4.36 0.00 -1.24 -4.76 105.19 114.52 1uff n GLY 52 Ca -0.08 -1.09 -0.31 0.00 0.00 0.00 0.00 46.02 44.54 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 -7.93 3.10 0.08 1.61 0.52 -1.15 -3.53 118.94 111.64 1uff s TRP 53 Ca 0.01 0.04 -0.07 0.00 0.02 0.00 0.00 56.10 56.10 1uff s TRP 53 Cb -0.00 -1.59 -0.01 0.00 -1.15 0.00 0.00 33.47 30.72 1uff s TRP 53 CO 0.01 0.50 0.15 -0.59 0.02 0.00 0.00 176.95 177.04 1uff s PHE 54 N -1.32 0.22 0.26 -1.98 -0.12 -0.92 -2.81 117.98 111.29 1uff s PHE 54 Ca 0.27 -0.67 -0.30 0.00 -0.05 0.00 0.00 56.93 56.18 1uff s PHE 54 Cb -0.12 -0.12 -0.09 0.00 -0.63 0.00 0.00 43.02 42.06 1uff s PHE 54 CO 0.19 -0.51 1.09 -1.25 -0.05 0.00 0.00 175.22 174.69 1uff s PRO 55 N -3.86 4.65 -1.15 1.99 0.04 -1.26 -1.51 135.00 133.90 1uff s PRO 55 Ca 0.05 1.76 -0.17 0.00 0.04 0.00 0.00 61.00 62.68 1uff s PRO 55 Cb 0.05 -3.21 -0.05 0.00 0.04 0.00 0.00 34.50 31.33 1uff s PRO 55 CO -0.11 0.21 2.12 0.00 0.04 0.00 0.00 177.00 179.27 1uff n ASN 57 N 6.56 0.00 -2.01 0.00 5.15 -1.26 -4.91 115.26 118.79 1uff n ASN 57 Ca 0.52 0.00 -0.15 0.00 -0.60 0.00 0.00 54.58 54.35 1uff n ASN 57 Cb 0.38 0.20 -0.05 0.00 -0.53 0.00 0.00 39.78 39.78 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 -2.20 0.81 -3.76 1.20 4.02 -1.20 -4.81 117.16 111.23 1uff n TYR 58 Ca 0.00 -1.63 -0.09 0.00 -0.01 0.00 0.00 57.90 56.16 1uff n TYR 58 Cb 0.00 -1.16 -0.04 0.00 -0.02 0.00 0.00 39.34 38.12 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 -0.90 0.03 -0.15 -0.72 -7.23 -1.26 -3.26 120.40 106.91 1uff s VAL 59 Ca 0.42 -0.82 -0.05 0.00 -1.81 0.00 0.00 61.98 59.72 1uff s VAL 59 Cb 0.25 -1.62 0.07 0.00 0.56 0.00 0.00 36.38 35.65 1uff s VAL 59 CO -0.06 -0.12 0.27 -1.83 -0.31 0.00 0.00 175.10 173.05 1uff s GLU 60 N -3.88 0.17 -0.13 4.82 -1.05 -0.63 -4.78 118.70 113.22 1uff s GLU 60 Ca 0.10 0.66 -0.36 0.00 -0.15 0.00 0.00 54.97 55.22 1uff s GLU 60 Cb -0.01 -0.23 -0.14 0.00 -0.44 0.00 0.00 34.13 33.31 1uff s GLU 60 CO -0.02 -0.37 1.78 1.17 0.95 0.00 0.00 175.26 178.78 1uff n LYS 61 N 5.35 1.76 -3.80 -4.83 4.81 -1.26 -2.51 118.16 117.68 1uff n LYS 61 Ca -0.06 0.64 -0.20 0.00 -0.87 0.00 0.00 58.31 57.82 1uff n LYS 61 Cb 0.50 -2.41 -0.02 0.00 0.02 0.00 0.00 35.03 33.11 1uff n LYS 61 CO 0.00 0.00 0.00 -1.64 1.17 0.00 0.00 177.40 176.93 1uff s MET 62 N 3.49 3.25 0.28 1.64 -1.94 -1.18 -4.95 119.30 119.88 1uff s MET 62 Ca 0.93 -0.90 -0.29 0.00 -1.71 0.00 0.00 55.69 53.72 1uff s MET 62 Cb -0.84 -2.82 -0.10 0.00 2.01 0.00 0.00 34.83 33.09 1uff s MET 62 CO 0.56 0.28 1.08 -1.25 -0.01 0.00 0.00 175.02 175.68 1uff s PRO 63 N -4.04 4.66 -0.39 2.03 0.04 -1.26 -4.86 135.00 131.19 1uff s PRO 63 Ca 0.38 1.77 0.02 0.00 0.04 0.00 0.00 61.00 63.21 1uff s PRO 63 Cb -0.09 -3.20 0.11 0.00 0.04 0.00 0.00 34.50 31.37 1uff s PRO 63 CO 0.29 0.25 0.15 0.45 0.04 0.00 0.00 177.00 178.18 1uff s SER 64 N -0.91 4.17 0.00 6.66 0.15 -1.26 -4.73 113.70 117.78 1uff s SER 64 Ca 0.44 -2.28 0.00 0.00 0.70 0.00 0.00 55.95 54.81 1uff s SER 64 Cb -0.31 -1.25 0.00 0.00 -1.71 0.00 0.00 66.02 62.75 1uff s SER 64 CO 0.40 -0.33 0.00 -0.24 1.20 0.00 0.00 173.24 174.27 1uff n SER 65 N 4.04 0.00 -3.04 5.45 2.88 -1.26 -5.00 113.62 116.69 1uff n SER 65 Ca 0.04 0.00 -0.16 0.00 -1.33 0.00 0.00 58.87 57.41 1uff n SER 65 Cb 0.38 0.00 0.02 0.00 -0.75 0.00 0.00 64.21 63.86 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 0.00 -2.28 -3.18 -1.46 0.00 -1.26 -4.17 120.64 108.29 1uff n GLU 66 Ca 0.00 1.94 -0.02 0.00 0.00 0.00 0.00 57.16 59.08 1uff n GLU 66 Cb 0.00 -4.54 0.00 0.00 0.00 0.00 0.00 31.44 26.90 1uff n GLU 66 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.13 177.40 1uff n ASN 67 N -0.17 -6.58 -3.15 4.31 6.94 -1.26 -4.99 115.26 110.35 1uff n ASN 67 Ca 0.05 0.42 0.04 0.00 -0.02 0.00 0.00 54.58 55.07 1uff n ASN 67 Cb 0.50 -1.73 -0.01 0.00 -2.36 0.00 0.00 39.78 36.18 1uff n ASN 67 CO 0.00 0.00 0.00 -1.61 -1.03 0.00 0.00 177.26 174.62 1uff s GLU 68 N -1.08 0.54 -0.24 -3.83 0.41 -1.26 -5.14 118.70 108.10 1uff s GLU 68 Ca 0.02 0.82 -0.12 0.00 -0.41 0.00 0.00 54.97 55.28 1uff s GLU 68 Cb -0.00 0.44 -0.05 0.00 -1.78 0.00 0.00 34.13 32.74 1uff s GLU 68 CO 0.07 -0.73 0.21 0.21 -0.49 0.00 0.00 175.26 174.53 1uff s LYS 69 N 2.86 4.06 0.11 1.61 2.47 -1.26 -5.03 119.74 124.56 1uff s LYS 69 Ca 0.17 -0.19 -0.28 0.00 -1.56 0.00 0.00 55.97 54.12 1uff s LYS 69 Cb -0.13 -3.57 -0.06 0.00 -1.46 0.00 0.00 37.83 32.61 1uff s LYS 69 CO -0.22 -0.01 0.86 0.00 0.16 0.00 0.00 175.35 176.14 1uff s ALA 70 N 1.27 3.33 0.07 3.13 0.00 -1.26 -5.04 121.76 123.26 1uff s ALA 70 Ca 0.10 0.45 -0.12 0.00 0.00 0.00 0.00 51.96 52.39 1uff s ALA 70 Cb -0.14 -3.12 -0.06 0.00 0.00 0.00 0.00 23.12 19.80 1uff s ALA 70 CO 0.06 0.08 0.42 0.08 0.00 0.00 0.00 175.76 176.41 1uff s VAL 71 N -0.34 5.04 0.30 0.00 1.01 -1.26 -5.07 120.40 120.09 1uff s VAL 71 Ca 0.42 0.60 -0.27 0.00 0.00 0.00 0.00 61.98 62.72 1uff s VAL 71 Cb -0.23 -3.67 -0.09 0.00 0.00 0.00 0.00 36.38 32.39 1uff s VAL 71 CO 0.27 0.35 0.97 -0.44 0.00 0.00 0.00 175.10 176.25 1uff s SER 72 N -1.60 7.35 0.99 3.32 0.01 -1.26 -5.05 113.70 117.47 1uff s SER 72 Ca 0.32 1.94 -0.15 0.00 1.31 0.00 0.00 55.95 59.37 1uff s SER 72 Cb -0.15 -2.59 0.19 0.00 0.21 0.00 0.00 66.02 63.68 1uff s SER 72 CO 0.17 -0.06 1.18 -2.16 0.41 0.00 0.00 173.24 172.78 1uff s PRO 73 N -1.79 0.45 0.42 12.44 0.04 -1.26 -5.09 135.00 140.21 1uff s PRO 73 Ca 0.48 0.03 0.07 0.00 0.04 0.00 0.00 61.00 61.61 1uff s PRO 73 Cb -0.23 -1.78 -0.06 0.00 0.04 0.00 0.00 34.50 32.47 1uff s PRO 73 CO 0.29 -2.61 0.08 0.15 0.04 0.00 0.00 177.00 174.94 1uff s LYS 74 N -5.46 2.07 -0.42 4.56 3.01 -1.26 -5.04 119.74 117.19 1uff s LYS 74 Ca 0.68 -2.04 -0.45 0.00 -1.01 0.00 0.00 55.97 53.15 1uff s LYS 74 Cb -0.11 -1.76 -0.19 0.00 -1.01 0.00 0.00 37.83 34.76 1uff s LYS 74 CO 0.54 -0.10 1.62 0.36 0.51 0.00 0.00 175.35 178.27 1uff n LYS 75 N -1.10 0.30 -4.07 1.68 -0.00 -1.26 -4.90 118.16 108.81 1uff n LYS 75 Ca -0.05 0.11 -0.13 0.00 -0.00 0.00 0.00 58.31 58.25 1uff n LYS 75 Cb 0.66 -1.66 -0.05 0.00 -0.00 0.00 0.00 35.03 33.99 1uff n LYS 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1uff s ALA 76 N 3.01 0.48 0.19 0.58 0.00 -1.26 -5.16 121.76 119.59 1uff s ALA 76 Ca 1.03 -1.33 -0.05 0.00 0.00 0.00 0.00 51.96 51.61 1uff s ALA 76 Cb -1.38 1.15 -0.06 0.00 0.00 0.00 0.00 23.12 22.83 1uff s ALA 76 CO 0.77 -0.79 0.44 -1.17 0.00 0.00 0.00 175.76 175.00 1uff s LEU 77 N -3.16 4.21 0.04 0.00 0.20 -1.26 -5.11 118.68 113.60 1uff s LEU 77 Ca 0.29 0.64 -0.00 0.00 0.69 0.00 0.00 54.13 55.74 1uff s LEU 77 Cb 0.00 -3.39 -0.03 0.00 -0.43 0.00 0.00 46.19 42.34 1uff s LEU 77 CO 0.16 -0.02 -0.04 -0.76 -0.29 0.00 0.00 176.35 175.40 1uff s LEU 78 N -2.92 2.35 0.76 -0.68 1.43 -1.26 -5.16 118.68 113.20 1uff s LEU 78 Ca 0.42 -0.73 -0.11 0.00 -1.03 0.00 0.00 54.13 52.68 1uff s LEU 78 Cb -0.12 0.11 0.05 0.00 0.03 0.00 0.00 46.19 46.26 1uff s LEU 78 CO 0.25 -0.42 1.08 -2.16 0.23 0.00 0.00 176.35 175.34 1uff s PRO 79 N -2.56 2.39 1.03 1.29 0.04 -1.26 -5.06 135.00 130.87 1uff s PRO 79 Ca -0.05 0.75 -0.16 0.00 0.04 0.00 0.00 61.00 61.58 1uff s PRO 79 Cb -0.02 -1.94 0.21 0.00 0.04 0.00 0.00 34.50 32.78 1uff s PRO 79 CO -0.05 -1.43 1.19 -1.25 0.04 0.00 0.00 177.00 175.50 1uff s PRO 80 N -5.12 0.17 0.42 0.56 0.04 -1.26 -5.10 135.00 124.72 1uff s PRO 80 Ca 0.60 -0.08 0.03 0.00 0.04 0.00 0.00 61.00 61.59 1uff s PRO 80 Cb -0.14 -1.76 -0.03 0.00 0.04 0.00 0.00 34.50 32.61 1uff s PRO 80 CO 0.54 -2.78 0.09 0.95 0.04 0.00 0.00 177.00 175.84 1uff s THR 81 N -3.40 0.85 0.31 1.26 -4.23 -1.26 -5.17 115.64 104.00 1uff s THR 81 Ca 0.70 -2.00 0.04 0.00 -1.18 0.00 0.00 61.69 59.25 1uff s THR 81 Cb -0.09 -2.38 -0.03 0.00 1.34 0.00 0.00 72.50 71.34 1uff s THR 81 CO 0.54 0.00 0.21 0.68 -0.54 0.00 0.00 174.62 175.51 1uff s VAL 82 N -3.12 0.15 0.25 2.29 -7.23 -1.26 -5.18 120.40 106.30 1uff s VAL 82 Ca 0.21 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.40 1uff s VAL 82 Cb 0.03 -2.49 -0.05 0.00 0.56 0.00 0.00 36.38 34.44 1uff s VAL 82 CO 0.12 0.00 0.09 -0.44 -0.31 0.00 0.00 175.10 174.56 1uff s SER 83 N -3.36 1.17 0.17 4.85 0.01 -1.26 -5.17 113.70 110.11 1uff s SER 83 Ca 0.37 -1.37 0.10 0.00 1.31 0.00 0.00 55.95 56.36 1uff s SER 83 Cb 0.04 0.16 -0.04 0.00 0.21 0.00 0.00 66.02 66.39 1uff s SER 83 CO 0.21 -0.72 -0.21 -0.22 0.41 0.00 0.00 173.24 172.71 1uff s LEU 84 N -3.30 2.42 -0.27 2.44 0.20 -1.26 -5.14 118.68 113.77 1uff s LEU 84 Ca 0.37 -0.85 -0.30 0.00 0.69 0.00 0.00 54.13 54.04 1uff s LEU 84 Cb 0.08 -0.96 0.18 0.00 -0.43 0.00 0.00 46.19 45.06 1uff s LEU 84 CO 0.13 0.03 1.33 -0.94 -0.29 0.00 0.00 176.35 176.61 1uff s SER 85 N -2.60 -0.06 -0.22 3.68 1.04 -1.26 -5.19 113.70 109.09 1uff s SER 85 Ca 0.17 0.06 -0.34 0.00 0.48 0.00 0.00 55.95 56.31 1uff s SER 85 Cb -0.07 0.05 0.15 0.00 0.10 0.00 0.00 66.02 66.25 1uff s SER 85 CO 0.08 -0.06 1.24 0.00 0.98 0.00 0.00 173.24 175.48 1uff s ALA 86 N -1.18 -2.09 -0.19 5.32 0.00 -1.26 -5.19 121.76 117.18 1uff s ALA 86 Ca 0.08 1.70 -0.31 0.00 0.00 0.00 0.00 51.96 53.43 1uff s ALA 86 Cb -0.01 -0.47 0.15 0.00 0.00 0.00 0.00 23.12 22.78 1uff s ALA 86 CO -0.07 -0.50 1.14 -0.08 0.00 0.00 0.00 175.76 176.25 1uff s THR 87 N -1.99 0.00 0.00 0.00 -1.32 -1.26 -5.19 115.64 105.88 1uff s THR 87 Ca 0.09 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.57 1uff s THR 87 Cb -0.01 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.98 1uff s THR 87 CO -0.04 0.00 0.00 -0.24 -2.21 0.00 0.00 174.62 172.13 1uff n SER 88 N 0.36 0.00 -3.71 8.08 2.88 -1.26 -5.17 113.62 114.81 1uff n SER 88 Ca -0.05 0.00 -0.13 0.00 -1.33 0.00 0.00 58.87 57.36 1uff n SER 88 Cb 0.59 0.00 -0.13 0.00 -0.75 0.00 0.00 64.21 63.91 1uff n SER 88 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1uff s GLY 89 N 0.00 -0.12 1.06 0.46 0.00 -1.26 -5.16 107.32 102.30 1uff s GLY 89 Ca 0.00 0.94 -0.18 0.00 0.00 0.00 0.00 44.72 45.48 1uff s GLY 89 CO 0.00 1.45 1.17 -1.55 0.00 0.00 0.00 173.10 174.18 1uff n PRO 90 N 4.59 -2.14 0.00 2.90 -0.04 -1.26 -5.10 135.00 133.95 1uff n PRO 90 Ca -0.19 -1.84 0.00 0.00 -0.04 0.00 0.00 63.50 61.43 1uff n PRO 90 Cb 0.52 -1.45 0.00 0.00 -0.04 0.00 0.00 33.50 32.53 1uff n PRO 90 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1uff n SER 91 N -4.31 0.00 -3.75 3.54 2.88 -1.26 -5.19 113.62 105.53 1uff n SER 91 Ca 0.15 0.00 -0.04 0.00 -1.33 0.00 0.00 58.87 57.65 1uff n SER 91 Cb 0.56 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 64.01 1uff n SER 91 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1uff s SER 92 N 0.00 -0.18 0.00 -3.46 0.15 -1.26 -5.38 113.70 103.57 1uff s SER 92 Ca 0.00 -0.47 0.00 0.00 0.70 0.00 0.00 55.95 56.18 1uff s SER 92 Cb 0.00 0.55 0.00 0.00 -1.71 0.00 0.00 66.02 64.86 1uff s SER 92 CO 0.00 -1.01 0.00 0.61 1.20 0.00 0.00 173.24 174.04