#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 -0.27 -3.14 1.61 3.41 -1.26 -4.98 113.62 108.99 1uff n SER 2 Ca 0.00 0.98 0.04 0.00 -0.26 0.00 0.00 58.87 59.63 1uff n SER 2 Cb 0.00 -1.17 -0.00 0.00 -0.26 0.00 0.00 64.21 62.78 1uff n SER 2 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1uff s SER 3 N -0.87 -1.17 -0.33 4.04 1.04 -1.26 -5.12 113.70 110.03 1uff s SER 3 Ca 0.63 0.10 -0.00 0.00 0.48 0.00 0.00 55.95 57.16 1uff s SER 3 Cb -0.63 1.72 0.11 0.00 0.10 0.00 0.00 66.02 67.32 1uff s SER 3 CO 0.58 -0.21 0.12 -0.83 0.98 0.00 0.00 173.24 173.88 1uff s GLY 4 N 2.83 1.20 0.32 7.32 0.00 -1.26 -5.12 107.32 112.60 1uff s GLY 4 Ca 0.17 -1.86 0.08 0.00 0.00 0.00 0.00 44.72 43.11 1uff s GLY 4 CO -0.24 1.58 0.17 -0.56 0.00 0.00 0.00 173.10 174.05 1uff s SER 5 N 1.39 4.96 -0.03 1.64 0.01 -1.26 -4.63 113.70 115.78 1uff s SER 5 Ca 0.11 -0.60 -0.05 0.00 1.31 0.00 0.00 55.95 56.72 1uff s SER 5 Cb -0.19 -0.91 -0.03 0.00 0.21 0.00 0.00 66.02 65.11 1uff s SER 5 CO -0.20 -0.24 -0.11 -1.20 0.41 0.00 0.00 173.24 171.90 1uff n SER 6 N -1.19 1.05 0.00 2.44 7.64 -1.23 -5.04 113.62 117.29 1uff n SER 6 Ca -0.04 0.16 0.00 0.00 1.01 0.00 0.00 58.87 60.00 1uff n SER 6 Cb 0.60 -0.38 0.00 0.00 -1.01 0.00 0.00 64.21 63.42 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 2.68 -1.90 3.06 0.23 0.00 -1.26 -4.87 105.19 103.13 1uff n GLY 7 Ca -0.10 -1.12 -0.18 0.00 0.00 0.00 0.00 46.02 44.63 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 -0.91 0.86 -0.14 1.61 1.51 0.41 -3.88 117.35 116.81 1uff s TYR 8 Ca 0.00 -0.28 -0.09 0.00 -1.01 0.00 0.00 57.07 55.70 1uff s TYR 8 Cb 0.00 -0.53 -0.04 0.00 -0.11 0.00 0.00 41.96 41.28 1uff s TYR 8 CO 0.00 -0.01 0.17 0.50 -1.11 0.00 0.00 175.55 175.10 1uff s ARG 9 N -0.76 3.75 -0.12 -0.62 3.52 -1.18 0.12 118.95 123.65 1uff s ARG 9 Ca -0.00 -0.10 -0.29 0.00 -0.13 0.00 0.00 55.73 55.21 1uff s ARG 9 Cb -0.06 -3.27 -0.03 0.00 -1.56 0.00 0.00 34.95 30.03 1uff s ARG 9 CO 0.00 0.60 1.41 0.00 -0.81 0.00 0.00 175.30 176.50 1uff s ALA 10 N -0.53 3.64 -0.04 6.12 0.00 -1.10 -0.78 121.76 129.07 1uff s ALA 10 Ca 0.14 0.64 -0.20 0.00 0.00 0.00 0.00 51.96 52.54 1uff s ALA 10 Cb -0.12 -3.67 -0.14 0.00 0.00 0.00 0.00 23.12 19.19 1uff s ALA 10 CO 0.03 -1.25 0.87 -0.07 0.00 0.00 0.00 175.76 175.34 1uff h LEU 11 N 9.88 -0.28 -8.89 0.00 3.38 -0.69 -2.86 115.31 115.85 1uff h LEU 11 Ca -0.31 -0.23 -0.48 0.00 0.09 0.00 0.00 57.88 56.94 1uff h LEU 11 Cb 1.13 0.07 -0.15 0.00 0.09 0.00 0.00 40.66 41.80 1uff h LEU 11 CO 0.96 0.21 -0.75 -0.31 0.09 0.00 0.00 178.44 178.64 1uff s TYR 12 N -3.59 1.77 0.04 1.13 2.02 -1.24 -4.61 117.35 112.87 1uff s TYR 12 Ca -0.12 -0.52 -0.30 0.00 -0.37 0.00 0.00 57.07 55.76 1uff s TYR 12 Cb 0.01 -0.84 -0.05 0.00 -0.40 0.00 0.00 41.96 40.68 1uff s TYR 12 CO 0.43 0.37 1.17 -1.25 -1.57 0.00 0.00 175.55 174.70 1uff s PRO 13 N -3.35 4.44 0.00 -1.71 0.04 -1.26 -4.20 135.00 128.96 1uff s PRO 13 Ca 0.21 1.71 0.00 0.00 0.04 0.00 0.00 61.00 62.96 1uff s PRO 13 Cb -0.03 -3.39 -0.00 0.00 0.04 0.00 0.00 34.50 31.12 1uff s PRO 13 CO 0.07 -0.26 -0.01 0.12 0.04 0.00 0.00 177.00 176.97 1uff s PHE 14 N 1.23 0.06 -0.05 0.56 2.19 -1.11 -4.95 117.98 115.90 1uff s PHE 14 Ca 0.58 -0.04 -0.03 0.00 0.33 0.00 0.00 56.93 57.77 1uff s PHE 14 Cb -0.28 -0.04 -0.04 0.00 -1.31 0.00 0.00 43.02 41.35 1uff s PHE 14 CO 0.28 -0.01 0.11 -2.00 1.83 0.00 0.00 175.22 175.43 1uff s GLU 15 N -0.10 3.25 0.63 10.12 2.12 -1.26 -2.67 118.70 130.79 1uff s GLU 15 Ca -0.01 -0.33 -0.19 0.00 0.36 0.00 0.00 54.97 54.81 1uff s GLU 15 Cb -0.01 -3.00 -0.02 0.00 0.26 0.00 0.00 34.13 31.36 1uff s GLU 15 CO -0.00 0.70 1.23 0.00 -0.54 0.00 0.00 175.26 176.65 1uff n ALA 16 N 1.51 0.97 0.00 6.30 0.00 -1.25 -4.91 120.51 123.13 1uff n ALA 16 Ca -0.15 0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.30 1uff n ALA 16 Cb 0.53 -2.28 0.00 0.00 0.00 0.00 0.00 19.45 17.71 1uff n ALA 16 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 1uff n ARG 17 N -1.60 0.00 0.00 0.00 -4.01 -1.26 -5.03 116.66 104.76 1uff n ARG 17 Ca 0.15 0.00 0.00 0.00 -1.04 0.00 0.00 57.85 56.96 1uff n ARG 17 Cb 0.47 -0.32 0.00 0.00 -3.04 0.00 0.00 32.46 29.57 1uff n ARG 17 CO 0.00 0.00 0.00 -1.71 -3.04 0.00 0.00 177.63 172.88 1uff n ASN 18 N -1.84 -1.71 0.02 2.89 2.85 -1.26 -4.94 115.26 111.26 1uff n ASN 18 Ca 0.00 -0.05 -0.18 0.00 -0.11 0.00 0.00 54.58 54.24 1uff n ASN 18 Cb 0.00 0.00 -0.12 0.00 1.24 0.00 0.00 39.78 40.90 1uff n ASN 18 CO 0.00 0.00 0.00 -0.74 -2.11 0.00 0.00 177.26 174.41 1uff h HIS 19 N -1.85 0.55 -2.23 1.20 2.76 -2.00 -3.36 115.15 110.22 1uff h HIS 19 Ca 0.00 -0.33 -0.58 0.00 -2.20 0.00 0.00 60.37 57.26 1uff h HIS 19 Cb 0.00 -0.05 -0.42 0.00 1.55 0.00 0.00 27.41 28.49 1uff h HIS 19 CO 0.00 1.18 -0.72 -0.40 -1.30 0.00 0.00 177.93 176.69 1uff n ASP 20 N -4.22 3.76 -4.96 3.26 5.68 -1.26 -5.07 116.55 113.75 1uff n ASP 20 Ca -0.11 -3.53 -0.23 0.00 -0.50 0.00 0.00 54.79 50.41 1uff n ASP 20 Cb 0.71 -0.59 -0.02 0.00 -1.14 0.00 0.00 41.12 40.07 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 -3.11 3.44 -0.03 0.11 0.41 -1.26 -2.63 118.70 115.63 1uff s GLU 21 Ca 0.46 -0.66 0.00 0.00 -0.41 0.00 0.00 54.97 54.36 1uff s GLU 21 Cb 0.26 -2.92 -0.03 0.00 -1.78 0.00 0.00 34.13 29.66 1uff s GLU 21 CO -0.11 0.46 -0.00 1.41 -0.49 0.00 0.00 175.26 176.53 1uff s MET 22 N -3.64 2.86 -0.10 1.61 -2.45 -0.71 -4.62 119.30 112.24 1uff s MET 22 Ca 0.35 -0.54 0.01 0.00 -1.25 0.00 0.00 55.69 54.26 1uff s MET 22 Cb -0.10 -2.71 -0.02 0.00 1.25 0.00 0.00 34.83 33.25 1uff s MET 22 CO 0.29 0.65 -0.12 -1.54 1.05 0.00 0.00 175.02 175.35 1uff s SER 23 N -1.29 4.16 0.38 1.11 1.04 -1.26 -3.94 113.70 113.89 1uff s SER 23 Ca 0.17 -0.23 -0.10 0.00 0.48 0.00 0.00 55.95 56.27 1uff s SER 23 Cb -0.11 -1.32 0.04 0.00 0.10 0.00 0.00 66.02 64.72 1uff s SER 23 CO 0.07 0.25 0.67 2.22 0.98 0.00 0.00 173.24 177.43 1uff n PHE 24 N 2.98 -2.02 -4.09 5.02 1.16 -1.09 -4.99 117.46 114.43 1uff n PHE 24 Ca -0.18 -2.04 -0.14 0.00 -1.87 0.00 0.00 57.45 53.23 1uff n PHE 24 Cb 0.53 0.78 -0.12 0.00 -1.61 0.00 0.00 39.48 39.06 1uff n PHE 24 CO 0.00 0.00 0.00 -0.80 -1.87 0.00 0.00 176.76 174.09 1uff s ASN 25 N -3.10 0.81 0.21 5.98 0.01 -1.26 -2.76 114.94 114.83 1uff s ASN 25 Ca 0.21 -0.44 -0.32 0.00 -0.71 0.00 0.00 52.86 51.60 1uff s ASN 25 Cb -0.03 0.01 -0.14 0.00 0.41 0.00 0.00 41.25 41.49 1uff s ASN 25 CO 0.15 -0.14 1.35 -1.54 -1.51 0.00 0.00 177.10 175.42 1uff n SER 26 N 1.82 2.38 -0.05 -1.22 3.41 -1.26 -3.15 113.62 115.55 1uff n SER 26 Ca -0.20 1.14 0.00 0.00 -0.26 0.00 0.00 58.87 59.54 1uff n SER 26 Cb 0.55 -1.37 0.00 0.00 -0.26 0.00 0.00 64.21 63.14 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 2.22 1.30 2.75 5.00 0.00 -1.08 -4.96 105.19 110.43 1uff n GLY 27 Ca 0.13 -0.15 -0.20 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.19 1.11 -0.14 1.61 1.01 -1.19 -5.01 116.67 111.87 1uff s ASP 28 Ca 0.00 -0.01 -0.29 0.00 0.71 0.00 0.00 52.55 52.95 1uff s ASP 28 Cb 0.00 -0.28 -0.02 0.00 1.01 0.00 0.00 42.92 43.63 1uff s ASP 28 CO 0.00 -0.18 1.34 -0.63 0.21 0.00 0.00 175.17 175.91 1uff s ILE 29 N 1.76 4.14 -0.25 0.77 -1.09 -1.26 -2.70 121.20 122.56 1uff s ILE 29 Ca 0.01 1.38 -0.07 0.00 -2.23 0.00 0.00 60.65 59.73 1uff s ILE 29 Cb -0.13 -3.89 -0.03 0.00 -1.58 0.00 0.00 42.46 36.84 1uff s ILE 29 CO -0.03 -0.12 0.07 -0.63 -1.23 0.00 0.00 174.94 173.00 1uff s ILE 30 N 3.61 4.32 -0.97 2.92 1.01 0.32 -4.85 121.20 127.55 1uff s ILE 30 Ca 0.58 -0.20 -0.24 0.00 0.00 0.00 0.00 60.65 60.80 1uff s ILE 30 Cb -0.24 -3.03 0.04 0.00 0.01 0.00 0.00 42.46 39.23 1uff s ILE 30 CO 0.18 0.32 1.48 -1.10 0.00 0.00 0.00 174.94 175.82 1uff s GLN 31 N 1.61 3.43 0.47 2.79 -1.52 -1.19 0.16 119.66 125.40 1uff s GLN 31 Ca 0.06 -0.91 -0.20 0.00 -1.95 0.00 0.00 55.36 52.36 1uff s GLN 31 Cb -0.15 -5.18 -0.09 0.00 -0.22 0.00 0.00 33.01 27.36 1uff s GLN 31 CO 0.04 -2.32 1.00 0.08 -0.25 0.00 0.00 175.29 173.83 1uff s VAL 32 N 5.63 4.08 -0.71 1.09 1.01 -1.26 -0.66 120.40 129.56 1uff s VAL 32 Ca 0.47 1.27 0.03 0.00 0.00 0.00 0.00 61.98 63.75 1uff s VAL 32 Cb -0.02 -3.52 0.17 0.00 0.00 0.00 0.00 36.38 33.01 1uff s VAL 32 CO -0.06 -0.30 0.52 -0.62 0.00 0.00 0.00 175.10 174.64 1uff s ASP 33 N -2.14 5.07 0.29 3.32 -1.08 0.26 -3.55 116.67 118.83 1uff s ASP 33 Ca 0.65 -3.60 0.01 0.00 -0.52 0.00 0.00 52.55 49.08 1uff s ASP 33 Cb -0.13 -1.72 0.70 0.00 -1.46 0.00 0.00 42.92 40.31 1uff s ASP 33 CO 0.18 -0.16 1.61 -0.33 0.52 0.00 0.00 175.17 177.00 1uff h GLU 34 N 5.86 0.10 -0.61 4.34 5.08 -1.83 0.65 114.58 128.17 1uff h GLU 34 Ca 0.10 -0.01 0.06 0.00 -1.00 0.00 0.00 59.36 58.51 1uff h GLU 34 Cb 0.81 -0.02 -0.09 0.00 0.50 0.00 0.00 28.75 29.95 1uff h GLU 34 CO 0.75 0.06 -0.48 0.87 -1.00 0.00 0.00 179.01 179.21 1uff h LYS 35 N 0.10 -0.14 -6.38 2.33 1.79 -1.92 -3.38 116.57 108.97 1uff h LYS 35 Ca 0.56 0.01 -0.62 0.00 -2.18 0.00 0.00 60.65 58.41 1uff h LYS 35 Cb 1.13 0.03 0.05 0.00 -1.58 0.00 0.00 32.23 31.86 1uff h LYS 35 CO -0.77 -0.09 0.80 2.41 -1.08 0.00 0.00 179.45 180.72 1uff n THR 36 N -4.88 0.15 -4.35 -0.16 -1.04 0.22 -4.97 114.28 99.26 1uff n THR 36 Ca -0.00 -0.03 -0.18 0.00 -2.04 0.00 0.00 64.05 61.80 1uff n THR 36 Cb 0.24 -1.45 -0.10 0.00 -1.82 0.00 0.00 70.33 67.21 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 1.71 1.56 0.00 12.58 0.11 -1.26 -4.80 120.40 130.29 1uff s VAL 37 Ca 0.84 -2.15 0.00 0.00 -2.93 0.00 0.00 61.98 57.74 1uff s VAL 37 Cb -0.77 -2.13 0.00 0.00 -1.53 0.00 0.00 36.38 31.95 1uff s VAL 37 CO 0.45 -0.53 0.00 0.61 -3.33 0.00 0.00 175.10 172.30 1uff n GLY 38 N -0.40 -1.70 3.69 6.54 0.00 -1.26 -5.13 105.19 106.93 1uff n GLY 38 Ca -0.07 0.78 -0.30 0.00 0.00 0.00 0.00 46.02 46.43 1uff n GLY 38 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1uff s GLU 39 N 0.00 1.03 0.00 1.61 2.02 -1.26 -5.03 118.70 117.07 1uff s GLU 39 Ca 0.00 0.88 0.00 0.00 0.02 0.00 0.00 54.97 55.87 1uff s GLU 39 Cb 0.00 -1.78 0.00 0.00 0.10 0.00 0.00 34.13 32.45 1uff s GLU 39 CO 0.00 -2.42 0.14 -0.35 0.02 0.00 0.00 175.26 172.65 1uff n PRO 40 N -4.01 0.00 -1.72 0.39 -0.04 -1.26 -4.29 135.00 124.07 1uff n PRO 40 Ca 0.07 0.06 -0.38 0.00 -0.04 0.00 0.00 63.50 63.21 1uff n PRO 40 Cb 0.55 -0.68 -0.02 0.00 -0.04 0.00 0.00 33.50 33.30 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 1.69 4.80 3.34 0.55 0.00 -1.26 -4.79 105.19 109.52 1uff n GLY 41 Ca 0.00 -1.85 -0.09 0.00 0.00 0.00 0.00 46.02 44.09 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 -0.13 -0.79 -0.08 1.61 0.52 -1.26 -2.69 118.94 116.11 1uff s TRP 42 Ca 0.60 1.56 0.02 0.00 0.02 0.00 0.00 56.10 58.30 1uff s TRP 42 Cb 0.20 0.37 -0.02 0.00 -1.15 0.00 0.00 33.47 32.87 1uff s TRP 42 CO -0.09 -0.44 -0.14 -0.51 0.02 0.00 0.00 176.95 175.79 1uff s LEU 43 N 2.01 2.72 -0.13 2.99 1.43 -0.31 -4.61 118.68 122.78 1uff s LEU 43 Ca -0.06 -0.25 -0.08 0.00 -1.03 0.00 0.00 54.13 52.70 1uff s LEU 43 Cb -0.10 -1.58 -0.04 0.00 0.03 0.00 0.00 46.19 44.50 1uff s LEU 43 CO -0.14 0.27 0.15 -0.47 0.23 0.00 0.00 176.35 176.39 1uff s TYR 44 N -0.26 3.57 0.36 0.29 5.04 -1.26 -2.35 117.35 122.74 1uff s TYR 44 Ca 0.02 0.51 -0.06 0.00 -2.44 0.00 0.00 57.07 55.09 1uff s TYR 44 Cb -0.13 -2.00 0.03 0.00 0.35 0.00 0.00 41.96 40.21 1uff s TYR 44 CO 0.03 0.64 0.58 0.41 -1.34 0.00 0.00 175.55 175.88 1uff n GLY 45 N 2.29 1.73 2.88 8.97 0.00 -1.22 -0.58 105.19 119.26 1uff n GLY 45 Ca -0.19 -1.49 -0.28 0.00 0.00 0.00 0.00 46.02 44.07 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 -3.10 2.70 0.44 1.61 0.01 0.16 -3.74 113.70 111.78 1uff s SER 46 Ca 0.24 -0.60 0.06 0.00 1.31 0.00 0.00 55.95 56.96 1uff s SER 46 Cb -0.02 -0.88 -0.04 0.00 0.21 0.00 0.00 66.02 65.29 1uff s SER 46 CO 0.17 -0.18 0.15 0.12 0.41 0.00 0.00 173.24 173.92 1uff s PHE 47 N 1.66 2.37 -0.41 2.43 5.36 0.39 -3.18 117.98 126.61 1uff s PHE 47 Ca 0.01 -0.68 -0.32 0.00 -0.96 0.00 0.00 56.93 54.98 1uff s PHE 47 Cb -0.15 -1.88 -0.14 0.00 -0.34 0.00 0.00 43.02 40.51 1uff s PHE 47 CO -0.08 0.16 1.65 1.04 -1.46 0.00 0.00 175.22 176.53 1uff n GLN 48 N -1.26 0.00 -3.16 10.12 6.02 -1.26 0.17 117.38 128.02 1uff n GLN 48 Ca -0.04 0.00 -0.20 0.00 -0.01 0.00 0.00 57.00 56.74 1uff n GLN 48 Cb 0.65 -1.13 -0.04 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 5.58 -0.34 2.68 1.08 0.00 -1.26 -4.84 105.19 108.09 1uff n GLY 49 Ca 0.42 0.03 -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 -2.28 1.14 -0.20 1.61 0.01 0.46 -5.12 114.94 110.57 1uff s ASN 50 Ca 0.40 0.08 -0.03 0.00 -0.71 0.00 0.00 52.86 52.60 1uff s ASN 50 Cb -0.23 -0.13 0.06 0.00 0.41 0.00 0.00 41.25 41.36 1uff s ASN 50 CO 0.49 -0.25 0.04 -0.36 -1.51 0.00 0.00 177.10 175.50 1uff s PHE 51 N 2.17 1.03 0.01 2.20 0.08 -1.26 0.15 117.98 122.36 1uff s PHE 51 Ca 0.05 -0.86 -0.01 0.00 0.12 0.00 0.00 56.93 56.23 1uff s PHE 51 Cb -0.12 -1.03 0.00 0.00 -0.57 0.00 0.00 43.02 41.30 1uff s PHE 51 CO -0.03 -0.61 0.03 0.41 -0.10 0.00 0.00 175.22 174.91 1uff n GLY 52 N 5.05 1.89 3.61 4.36 0.00 -1.25 -4.91 105.19 113.95 1uff n GLY 52 Ca -0.09 -1.01 -0.31 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 -8.51 2.86 0.11 1.61 0.52 -1.08 -3.41 118.94 111.05 1uff s TRP 53 Ca 0.01 -0.07 0.01 0.00 0.02 0.00 0.00 56.10 56.06 1uff s TRP 53 Cb -0.00 -1.54 -0.04 0.00 -1.15 0.00 0.00 33.47 30.73 1uff s TRP 53 CO 0.00 0.41 -0.04 -0.59 0.02 0.00 0.00 176.95 176.75 1uff s PHE 54 N -1.12 0.89 0.18 -1.98 -0.12 -0.99 -1.74 117.98 113.09 1uff s PHE 54 Ca 0.20 -0.97 -0.30 0.00 -0.05 0.00 0.00 56.93 55.81 1uff s PHE 54 Cb -0.11 -0.52 -0.08 0.00 -0.63 0.00 0.00 43.02 41.68 1uff s PHE 54 CO 0.11 -0.21 1.12 -1.25 -0.05 0.00 0.00 175.22 174.94 1uff s PRO 55 N -3.87 4.57 -0.89 1.99 0.04 -1.26 -1.16 135.00 134.43 1uff s PRO 55 Ca 0.14 1.74 -0.25 0.00 0.04 0.00 0.00 61.00 62.67 1uff s PRO 55 Cb 0.06 -3.27 0.03 0.00 0.04 0.00 0.00 34.50 31.36 1uff s PRO 55 CO -0.04 0.04 1.42 0.00 0.04 0.00 0.00 177.00 178.47 1uff n ASN 57 N 9.47 0.00 -1.37 0.00 6.94 -1.26 -4.94 115.26 124.10 1uff n ASN 57 Ca 0.21 0.00 -0.02 0.00 -0.02 0.00 0.00 54.58 54.75 1uff n ASN 57 Cb 0.50 0.00 0.17 0.00 -2.36 0.00 0.00 39.78 38.09 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 -0.54 1.26 -4.20 -2.53 4.01 -1.23 -4.85 117.16 109.07 1uff n TYR 58 Ca 0.00 -0.67 -0.16 0.00 -0.16 0.00 0.00 57.90 56.91 1uff n TYR 58 Cb 0.00 -0.42 -0.11 0.00 -0.31 0.00 0.00 39.34 38.50 1uff n TYR 58 CO 0.00 0.00 0.00 0.14 -0.46 0.00 0.00 176.86 176.54 1uff s VAL 59 N -1.83 1.11 -0.27 -0.72 -7.23 -1.26 0.06 120.40 110.27 1uff s VAL 59 Ca 0.28 -1.64 -0.02 0.00 -1.81 0.00 0.00 61.98 58.80 1uff s VAL 59 Cb 0.23 -1.40 0.09 0.00 0.56 0.00 0.00 36.38 35.85 1uff s VAL 59 CO 0.07 -0.47 0.08 -1.83 -0.31 0.00 0.00 175.10 172.64 1uff s GLU 60 N -2.64 0.66 -0.28 4.82 -1.05 0.04 -4.81 118.70 115.43 1uff s GLU 60 Ca 0.06 -0.81 -0.37 0.00 -0.15 0.00 0.00 54.97 53.71 1uff s GLU 60 Cb -0.04 -1.94 -0.13 0.00 -0.44 0.00 0.00 34.13 31.58 1uff s GLU 60 CO 0.01 -0.88 1.99 1.17 0.95 0.00 0.00 175.26 178.51 1uff n LYS 61 N 4.95 1.31 -2.74 -4.83 4.81 -1.26 -3.09 118.16 117.32 1uff n LYS 61 Ca -0.05 0.43 -0.27 0.00 -0.87 0.00 0.00 58.31 57.55 1uff n LYS 61 Cb 0.44 -2.38 -0.00 0.00 0.02 0.00 0.00 35.03 33.10 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 4.99 3.51 0.11 1.64 -1.94 -1.25 -4.98 119.30 121.39 1uff s MET 62 Ca 1.03 0.11 -0.30 0.00 -1.71 0.00 0.00 55.69 54.82 1uff s MET 62 Cb -0.90 -2.42 -0.06 0.00 2.01 0.00 0.00 34.83 33.46 1uff s MET 62 CO 0.55 -0.17 1.15 -1.25 -0.01 0.00 0.00 175.02 175.29 1uff s PRO 63 N -4.69 4.51 -0.93 2.03 0.04 -1.26 -4.97 135.00 129.74 1uff s PRO 63 Ca 0.46 1.74 -0.17 0.00 0.04 0.00 0.00 61.00 63.07 1uff s PRO 63 Cb -0.10 -3.32 0.15 0.00 0.04 0.00 0.00 34.50 31.27 1uff s PRO 63 CO 0.44 -0.10 1.07 0.45 0.04 0.00 0.00 177.00 178.89 1uff s SER 64 N 0.53 6.69 -0.50 6.66 0.15 -1.26 -4.82 113.70 121.16 1uff s SER 64 Ca 0.54 -2.26 0.06 0.00 0.70 0.00 0.00 55.95 54.99 1uff s SER 64 Cb -0.29 -2.36 0.20 0.00 -1.71 0.00 0.00 66.02 61.87 1uff s SER 64 CO 0.32 -0.93 0.73 -0.24 1.20 0.00 0.00 173.24 174.32 1uff n SER 65 N 5.89 -2.86 -3.66 5.45 2.88 -1.26 -5.10 113.62 114.95 1uff n SER 65 Ca 0.23 -2.96 -0.28 0.00 -1.33 0.00 0.00 58.87 54.53 1uff n SER 65 Cb 0.48 1.45 -0.16 0.00 -0.75 0.00 0.00 64.21 65.23 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 0.65 0.40 0.00 -1.46 2.12 -1.26 -5.04 118.70 114.11 1uff s GLU 66 Ca 0.31 -0.41 0.00 0.00 0.36 0.00 0.00 54.97 55.23 1uff s GLU 66 Cb 0.07 -1.85 0.00 0.00 0.26 0.00 0.00 34.13 32.61 1uff s GLU 66 CO -0.12 -0.75 0.00 0.27 -0.54 0.00 0.00 175.26 174.12 1uff n ASN 67 N 5.13 0.00 -3.46 -1.70 6.94 -1.26 -5.18 115.26 115.73 1uff n ASN 67 Ca -0.07 0.00 -0.14 0.00 -0.02 0.00 0.00 54.58 54.35 1uff n ASN 67 Cb 0.46 0.00 -0.03 0.00 -2.36 0.00 0.00 39.78 37.85 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 0.00 1.21 0.11 -3.83 2.02 -1.26 -5.18 118.70 111.77 1uff s GLU 68 Ca 0.00 -0.26 -0.25 0.00 0.02 0.00 0.00 54.97 54.48 1uff s GLU 68 Cb 0.00 0.56 0.07 0.00 0.10 0.00 0.00 34.13 34.86 1uff s GLU 68 CO 0.00 -0.49 0.79 0.21 0.02 0.00 0.00 175.26 175.80 1uff s LYS 69 N -2.97 1.15 0.04 1.61 2.36 -1.26 -5.18 119.74 115.49 1uff s LYS 69 Ca -0.03 -0.51 -0.23 0.00 -2.55 0.00 0.00 55.97 52.65 1uff s LYS 69 Cb -0.01 0.48 0.05 0.00 -1.05 0.00 0.00 37.83 37.31 1uff s LYS 69 CO -0.06 -0.51 0.54 0.00 1.55 0.00 0.00 175.35 176.86 1uff s ALA 70 N -3.45 -1.38 -0.32 3.13 0.00 -1.26 -5.14 121.76 113.34 1uff s ALA 70 Ca 0.06 0.68 -0.06 0.00 0.00 0.00 0.00 51.96 52.64 1uff s ALA 70 Cb -0.02 0.35 0.03 0.00 0.00 0.00 0.00 23.12 23.48 1uff s ALA 70 CO -0.06 -0.49 0.08 0.54 0.00 0.00 0.00 175.76 175.83 1uff s VAL 71 N -2.31 3.72 -0.29 0.00 0.11 -1.26 -5.07 120.40 115.30 1uff s VAL 71 Ca -0.06 -1.03 -0.26 0.00 -2.93 0.00 0.00 61.98 57.70 1uff s VAL 71 Cb -0.01 -3.05 0.00 0.00 -1.53 0.00 0.00 36.38 31.80 1uff s VAL 71 CO -0.01 -0.08 0.90 -0.55 -3.33 0.00 0.00 175.10 172.03 1uff s SER 72 N 1.41 6.81 -1.15 3.54 0.15 -1.26 -4.93 113.70 118.27 1uff s SER 72 Ca -0.01 0.92 -0.13 0.00 0.70 0.00 0.00 55.95 57.43 1uff s SER 72 Cb -0.19 -2.46 -0.07 0.00 -1.71 0.00 0.00 66.02 61.59 1uff s SER 72 CO 0.02 -0.67 2.26 -0.81 1.20 0.00 0.00 173.24 175.25 1uff n PRO 73 N 6.34 2.44 -2.17 5.44 -0.04 -1.26 -4.92 135.00 140.83 1uff n PRO 73 Ca 0.07 -2.00 -0.41 0.00 -0.04 0.00 0.00 63.50 61.13 1uff n PRO 73 Cb 0.47 -2.86 -0.02 0.00 -0.04 0.00 0.00 33.50 31.05 1uff n PRO 73 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1uff s LYS 74 N 3.55 4.39 0.78 0.54 -0.14 -1.26 -5.00 119.74 122.60 1uff s LYS 74 Ca 0.52 2.15 -0.11 0.00 -1.36 0.00 0.00 55.97 57.17 1uff s LYS 74 Cb 0.14 -3.08 0.06 0.00 -1.68 0.00 0.00 37.83 33.27 1uff s LYS 74 CO -0.01 -0.13 1.09 0.15 -0.76 0.00 0.00 175.35 175.69 1uff s LYS 75 N -1.75 2.23 -0.10 1.68 1.02 -1.26 -5.06 119.74 116.49 1uff s LYS 75 Ca 0.48 0.76 -0.33 0.00 0.02 0.00 0.00 55.97 56.91 1uff s LYS 75 Cb -0.38 -1.92 0.14 0.00 -0.52 0.00 0.00 37.83 35.14 1uff s LYS 75 CO 0.51 -1.55 1.36 0.00 -0.92 0.00 0.00 175.35 174.74 1uff s ALA 76 N -3.09 -2.33 0.28 5.17 0.00 -1.26 -5.19 121.76 115.33 1uff s ALA 76 Ca 0.60 1.05 0.03 0.00 0.00 0.00 0.00 51.96 53.65 1uff s ALA 76 Cb -0.15 0.16 -0.03 0.00 0.00 0.00 0.00 23.12 23.10 1uff s ALA 76 CO 0.55 -0.95 0.23 -0.51 0.00 0.00 0.00 175.76 175.08 1uff s LEU 77 N -2.78 1.43 -0.23 0.00 1.43 -1.26 -5.14 118.68 112.13 1uff s LEU 77 Ca 0.14 -1.58 0.01 0.00 -1.03 0.00 0.00 54.13 51.67 1uff s LEU 77 Cb 0.05 0.56 0.03 0.00 0.03 0.00 0.00 46.19 46.86 1uff s LEU 77 CO -0.05 -0.99 -0.12 -0.76 0.23 0.00 0.00 176.35 174.66 1uff s LEU 78 N -3.27 2.94 0.70 1.79 1.43 -1.26 -5.12 118.68 115.89 1uff s LEU 78 Ca 0.39 -0.97 -0.11 0.00 -1.03 0.00 0.00 54.13 52.42 1uff s LEU 78 Cb 0.04 -1.57 0.01 0.00 0.03 0.00 0.00 46.19 44.70 1uff s LEU 78 CO 0.20 -0.11 1.06 -2.16 0.23 0.00 0.00 176.35 175.58 1uff s PRO 79 N 1.24 2.90 0.92 1.29 0.04 -1.26 -5.06 135.00 135.08 1uff s PRO 79 Ca -0.01 0.94 -0.16 0.00 0.04 0.00 0.00 61.00 61.81 1uff s PRO 79 Cb -0.17 -1.99 0.22 0.00 0.04 0.00 0.00 34.50 32.61 1uff s PRO 79 CO -0.07 -1.12 1.02 -0.35 0.04 0.00 0.00 177.00 176.51 1uff n PRO 80 N -3.14 -1.92 -3.67 0.56 -0.04 -1.26 -5.10 135.00 120.42 1uff n PRO 80 Ca 0.07 -1.59 -0.12 0.00 -0.04 0.00 0.00 63.50 61.82 1uff n PRO 80 Cb 0.54 -1.25 -0.09 0.00 -0.04 0.00 0.00 33.50 32.66 1uff n PRO 80 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1uff s THR 81 N -3.05 -0.00 0.43 0.52 2.01 -1.26 -5.17 115.64 109.11 1uff s THR 81 Ca 0.61 0.02 0.03 0.00 0.31 0.00 0.00 61.69 62.66 1uff s THR 81 Cb -0.04 -0.81 -0.03 0.00 0.01 0.00 0.00 72.50 71.64 1uff s THR 81 CO 0.45 0.01 0.07 0.68 -0.69 0.00 0.00 174.62 175.14 1uff s VAL 82 N 0.75 0.95 0.26 3.82 -7.23 -1.26 -5.17 120.40 112.53 1uff s VAL 82 Ca -0.04 -2.00 -0.21 0.00 -1.81 0.00 0.00 61.98 57.92 1uff s VAL 82 Cb -0.05 -2.39 0.04 0.00 0.56 0.00 0.00 36.38 34.54 1uff s VAL 82 CO -0.06 0.00 0.81 -0.94 -0.31 0.00 0.00 175.10 174.60 1uff s SER 83 N -3.69 -0.18 -0.25 4.85 1.04 -1.26 -5.18 113.70 109.03 1uff s SER 83 Ca 0.20 -0.66 -0.28 0.00 0.48 0.00 0.00 55.95 55.70 1uff s SER 83 Cb 0.03 0.68 0.16 0.00 0.10 0.00 0.00 66.02 67.00 1uff s SER 83 CO 0.11 -1.28 1.23 -1.48 0.98 0.00 0.00 173.24 172.80 1uff s LEU 84 N -2.98 -0.19 0.26 2.42 -0.00 -1.26 -5.19 118.68 111.75 1uff s LEU 84 Ca 0.13 0.26 0.02 0.00 -0.00 0.00 0.00 54.13 54.54 1uff s LEU 84 Cb -0.05 1.41 -0.04 0.00 -0.00 0.00 0.00 46.19 47.52 1uff s LEU 84 CO 0.07 -0.13 0.18 -0.55 -0.00 0.00 0.00 176.35 175.91 1uff s SER 85 N -0.67 0.94 0.31 1.48 0.15 -1.26 -5.18 113.70 109.48 1uff s SER 85 Ca 0.05 -1.54 -0.19 0.00 0.70 0.00 0.00 55.95 54.98 1uff s SER 85 Cb -0.02 0.43 0.05 0.00 -1.71 0.00 0.00 66.02 64.77 1uff s SER 85 CO -0.07 -0.91 0.83 0.00 1.20 0.00 0.00 173.24 174.29 1uff s ALA 86 N -3.82 -1.07 0.16 5.45 0.00 -1.26 -5.19 121.76 116.03 1uff s ALA 86 Ca 0.39 -0.51 -0.24 0.00 0.00 0.00 0.00 51.96 51.60 1uff s ALA 86 Cb 0.05 0.72 0.06 0.00 0.00 0.00 0.00 23.12 23.96 1uff s ALA 86 CO 0.18 -1.02 0.79 -0.08 0.00 0.00 0.00 175.76 175.63 1uff s THR 87 N -2.73 0.00 0.13 0.00 -1.32 -1.26 -5.19 115.64 105.27 1uff s THR 87 Ca 0.15 -0.46 -0.26 0.00 -1.21 0.00 0.00 61.69 59.91 1uff s THR 87 Cb -0.05 -1.55 0.07 0.00 -1.51 0.00 0.00 72.50 69.47 1uff s THR 87 CO 0.09 0.00 1.03 -0.94 -2.21 0.00 0.00 174.62 172.59 1uff s SER 88 N -2.80 -0.13 -0.30 8.08 1.04 -1.26 -5.15 113.70 113.19 1uff s SER 88 Ca 0.08 -0.39 -0.05 0.00 0.48 0.00 0.00 55.95 56.07 1uff s SER 88 Cb -0.02 0.43 0.19 0.00 0.10 0.00 0.00 66.02 66.72 1uff s SER 88 CO -0.02 -0.81 0.86 -0.83 0.98 0.00 0.00 173.24 173.42 1uff s GLY 89 N -3.01 -0.99 1.05 7.32 0.00 -1.26 -5.17 107.32 105.26 1uff s GLY 89 Ca 0.14 1.80 -0.18 0.00 0.00 0.00 0.00 44.72 46.48 1uff s GLY 89 CO 0.02 3.88 1.16 -1.55 0.00 0.00 0.00 173.10 176.61 1uff n PRO 90 N 5.28 -2.13 -4.22 2.90 -0.04 -1.26 -5.10 135.00 130.43 1uff n PRO 90 Ca 0.05 -1.82 -0.16 0.00 -0.04 0.00 0.00 63.50 61.54 1uff n PRO 90 Cb 0.56 -1.44 -0.08 0.00 -0.04 0.00 0.00 33.50 32.50 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 -5.00 0.93 0.25 3.54 0.15 -1.26 -5.18 113.70 107.13 1uff s SER 91 Ca 0.70 -1.55 -0.06 0.00 0.70 0.00 0.00 55.95 55.74 1uff s SER 91 Cb -0.04 0.50 -0.02 0.00 -1.71 0.00 0.00 66.02 64.75 1uff s SER 91 CO 0.51 -1.01 0.36 -0.55 1.20 0.00 0.00 173.24 173.75 1uff s SER 92 N -3.26 0.26 0.00 5.45 0.15 -1.26 -5.38 113.70 109.67 1uff s SER 92 Ca 0.38 -1.23 0.00 0.00 0.70 0.00 0.00 55.95 55.80 1uff s SER 92 Cb 0.04 0.53 0.00 0.00 -1.71 0.00 0.00 66.02 64.88 1uff s SER 92 CO 0.20 -1.07 0.17 0.61 1.20 0.00 0.00 173.24 174.35