#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 5.67 0.00 1.61 1.04 -1.26 -5.01 113.70 115.76 1uff s SER 2 Ca 0.00 1.78 0.00 0.00 0.48 0.00 0.00 55.95 58.21 1uff s SER 2 Cb 0.00 -2.52 0.00 0.00 0.10 0.00 0.00 66.02 63.60 1uff s SER 2 CO 0.00 -1.24 0.00 -1.20 0.98 0.00 0.00 173.24 171.78 1uff n SER 3 N -2.29 0.00 -3.44 7.02 7.64 -1.26 -5.12 113.62 116.17 1uff n SER 3 Ca 0.08 0.00 -0.22 0.00 1.01 0.00 0.00 58.87 59.75 1uff n SER 3 Cb 0.53 0.00 -0.11 0.00 -1.01 0.00 0.00 64.21 63.62 1uff n SER 3 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1uff s GLY 4 N 0.00 0.18 0.33 0.23 0.00 -1.26 -5.13 107.32 101.66 1uff s GLY 4 Ca 0.00 -0.85 0.04 0.00 0.00 0.00 0.00 44.72 43.91 1uff s GLY 4 CO 0.00 2.44 0.33 -0.45 0.00 0.00 0.00 173.10 175.42 1uff s SER 5 N 1.95 1.36 0.09 1.64 0.15 -1.26 -4.59 113.70 113.04 1uff s SER 5 Ca 0.12 -1.66 0.00 0.00 0.70 0.00 0.00 55.95 55.11 1uff s SER 5 Cb -0.16 0.58 0.00 0.00 -1.71 0.00 0.00 66.02 64.73 1uff s SER 5 CO -0.24 -1.12 0.00 -1.20 1.20 0.00 0.00 173.24 171.88 1uff n SER 6 N -1.43 0.35 -0.13 5.45 7.64 -1.26 -4.96 113.62 119.29 1uff n SER 6 Ca 0.05 0.14 0.00 0.00 1.01 0.00 0.00 58.87 60.07 1uff n SER 6 Cb 0.62 -0.04 0.00 0.00 -1.01 0.00 0.00 64.21 63.78 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 2.66 -2.50 3.05 0.23 0.00 -1.26 -4.94 105.19 102.44 1uff n GLY 7 Ca 0.00 -0.99 -0.16 0.00 0.00 0.00 0.00 46.02 44.87 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 -0.56 0.77 0.12 1.61 1.51 0.20 -4.28 117.35 116.71 1uff s TYR 8 Ca 0.00 -0.33 -0.05 0.00 -1.01 0.00 0.00 57.07 55.68 1uff s TYR 8 Cb 0.00 -0.47 -0.05 0.00 -0.11 0.00 0.00 41.96 41.33 1uff s TYR 8 CO 0.00 -0.03 0.36 0.50 -1.11 0.00 0.00 175.55 175.27 1uff s ARG 9 N -0.98 3.62 -0.27 -0.62 3.52 -1.13 0.11 118.95 123.21 1uff s ARG 9 Ca -0.03 -0.07 -0.21 0.00 -0.13 0.00 0.00 55.73 55.29 1uff s ARG 9 Cb -0.07 -2.90 -0.01 0.00 -1.56 0.00 0.00 34.95 30.41 1uff s ARG 9 CO 0.00 0.50 0.68 0.00 -0.81 0.00 0.00 175.30 175.68 1uff s ALA 10 N -1.59 3.59 -0.03 6.12 0.00 -1.07 -0.33 121.76 128.46 1uff s ALA 10 Ca 0.38 -0.42 -0.22 0.00 0.00 0.00 0.00 51.96 51.70 1uff s ALA 10 Cb -0.12 -3.12 -0.15 0.00 0.00 0.00 0.00 23.12 19.72 1uff s ALA 10 CO 0.23 -0.92 0.99 -0.07 0.00 0.00 0.00 175.76 175.99 1uff h LEU 11 N 9.08 -0.27 -9.14 0.00 3.38 -0.84 -1.90 115.31 115.63 1uff h LEU 11 Ca -0.26 -0.26 -0.63 0.00 0.09 0.00 0.00 57.88 56.82 1uff h LEU 11 Cb 1.11 0.07 -0.16 0.00 0.09 0.00 0.00 40.66 41.77 1uff h LEU 11 CO 0.81 0.21 -0.79 -0.31 0.09 0.00 0.00 178.44 178.45 1uff s TYR 12 N -3.88 2.30 -0.38 1.13 2.02 -1.24 -4.56 117.35 112.74 1uff s TYR 12 Ca -0.13 -0.34 -0.29 0.00 -0.37 0.00 0.00 57.07 55.94 1uff s TYR 12 Cb 0.01 -1.06 0.01 0.00 -0.40 0.00 0.00 41.96 40.52 1uff s TYR 12 CO 0.48 0.62 1.39 -1.25 -1.57 0.00 0.00 175.55 175.23 1uff s PRO 13 N -3.15 3.66 -0.15 -1.71 0.04 -1.26 -4.15 135.00 128.28 1uff s PRO 13 Ca 0.26 1.04 0.02 0.00 0.04 0.00 0.00 61.00 62.35 1uff s PRO 13 Cb -0.06 -3.99 0.02 0.00 0.04 0.00 0.00 34.50 30.50 1uff s PRO 13 CO 0.13 -1.45 -0.19 0.12 0.04 0.00 0.00 177.00 175.64 1uff s PHE 14 N 5.17 2.55 0.17 0.56 2.19 -0.51 -4.94 117.98 123.19 1uff s PHE 14 Ca 0.60 -1.38 -0.13 0.00 0.33 0.00 0.00 56.93 56.35 1uff s PHE 14 Cb -0.15 -1.77 -0.07 0.00 -1.31 0.00 0.00 43.02 39.72 1uff s PHE 14 CO 0.30 -0.67 0.55 -1.83 1.83 0.00 0.00 175.22 175.40 1uff s GLU 15 N 1.09 3.93 -0.22 10.12 1.03 -1.26 -2.23 118.70 131.16 1uff s GLU 15 Ca -0.01 0.44 -0.34 0.00 0.03 0.00 0.00 54.97 55.09 1uff s GLU 15 Cb -0.14 -2.84 -0.11 0.00 -0.80 0.00 0.00 34.13 30.24 1uff s GLU 15 CO -0.07 0.42 2.05 0.00 -1.33 0.00 0.00 175.26 176.34 1uff n ALA 16 N 0.51 1.04 -0.93 -0.84 0.00 0.44 -4.81 120.51 115.93 1uff n ALA 16 Ca -0.03 0.07 -0.19 0.00 0.00 0.00 0.00 53.44 53.28 1uff n ALA 16 Cb 0.52 -2.58 0.05 0.00 0.00 0.00 0.00 19.45 17.44 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 7.53 1.91 -1.03 0.00 0.63 -1.26 -4.92 116.66 119.52 1uff n ARG 17 Ca 0.31 -1.79 0.13 0.00 -0.92 0.00 0.00 57.85 55.59 1uff n ARG 17 Cb 0.29 -1.70 -0.05 0.00 0.45 0.00 0.00 32.46 31.45 1uff n ARG 17 CO 0.00 0.00 0.00 -1.71 -2.51 0.00 0.00 177.63 173.41 1uff n ASN 18 N 0.16 -6.16 -1.53 6.15 5.15 -1.26 -4.96 115.26 112.80 1uff n ASN 18 Ca 0.34 0.67 -0.01 0.00 -0.60 0.00 0.00 54.58 54.98 1uff n ASN 18 Cb 0.61 -3.28 0.01 0.00 -0.53 0.00 0.00 39.78 36.58 1uff n ASN 18 CO 0.00 0.00 0.00 1.57 1.40 0.00 0.00 177.26 180.23 1uff n HIS 19 N -3.69 -0.21 -4.05 1.20 -0.00 -1.26 -3.88 115.22 103.32 1uff n HIS 19 Ca -0.02 0.08 -0.28 0.00 0.46 0.00 0.00 57.72 57.96 1uff n HIS 19 Cb 0.48 -2.54 -0.03 0.00 -0.12 0.00 0.00 29.99 27.77 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 -1.52 -0.62 -5.01 0.26 8.00 -1.26 -4.69 116.55 111.70 1uff n ASP 20 Ca -0.01 -1.05 -0.17 0.00 0.71 0.00 0.00 54.79 54.27 1uff n ASP 20 Cb 0.51 -2.80 0.02 0.00 -0.02 0.00 0.00 41.12 38.83 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 -6.73 2.76 0.47 -1.24 2.02 -1.25 -1.54 118.70 113.19 1uff s GLU 21 Ca 0.13 -1.30 0.03 0.00 0.02 0.00 0.00 54.97 53.85 1uff s GLU 21 Cb -0.07 -2.74 -0.03 0.00 0.10 0.00 0.00 34.13 31.39 1uff s GLU 21 CO 0.91 -0.35 0.02 0.00 0.02 0.00 0.00 175.26 175.86 1uff s MET 22 N -4.39 2.10 -0.05 1.61 0.23 -1.26 -4.30 119.30 113.23 1uff s MET 22 Ca 0.56 -2.30 0.02 0.00 -1.03 0.00 0.00 55.69 52.94 1uff s MET 22 Cb -0.09 -1.44 0.01 0.00 -1.53 0.00 0.00 34.83 31.78 1uff s MET 22 CO 0.34 -0.30 -0.09 -1.12 -2.03 0.00 0.00 175.02 171.82 1uff s SER 23 N -3.80 1.38 -0.11 -1.18 0.01 -1.26 -0.42 113.70 108.32 1uff s SER 23 Ca 0.15 -0.22 -0.22 0.00 1.31 0.00 0.00 55.95 56.97 1uff s SER 23 Cb 0.04 -0.57 0.05 0.00 0.21 0.00 0.00 66.02 65.75 1uff s SER 23 CO 0.08 0.02 0.54 0.72 0.41 0.00 0.00 173.24 175.01 1uff s PHE 24 N 0.60 -0.52 0.22 2.43 -0.12 -0.95 -4.89 117.98 114.74 1uff s PHE 24 Ca -0.11 1.07 0.06 0.00 -0.05 0.00 0.00 56.93 57.90 1uff s PHE 24 Cb -0.13 0.25 -0.04 0.00 -0.63 0.00 0.00 43.02 42.47 1uff s PHE 24 CO 0.02 -0.42 0.22 -0.80 -0.05 0.00 0.00 175.22 174.19 1uff s ASN 25 N -0.61 5.76 0.18 1.98 0.01 -1.26 -1.42 114.94 119.59 1uff s ASN 25 Ca -0.07 -0.12 -0.32 0.00 -0.71 0.00 0.00 52.86 51.65 1uff s ASN 25 Cb -0.03 -1.55 -0.11 0.00 0.41 0.00 0.00 41.25 39.96 1uff s ASN 25 CO 0.05 -0.01 1.75 -0.94 -1.51 0.00 0.00 177.10 176.44 1uff s SER 26 N -3.62 6.40 0.00 -1.22 1.04 -1.26 -3.05 113.70 111.99 1uff s SER 26 Ca 0.33 2.83 0.00 0.00 0.48 0.00 0.00 55.95 59.59 1uff s SER 26 Cb -0.09 -2.59 0.00 0.00 0.10 0.00 0.00 66.02 63.44 1uff s SER 26 CO 0.26 -0.98 0.00 0.61 0.98 0.00 0.00 173.24 174.11 1uff n GLY 27 N 4.04 1.09 2.85 7.32 0.00 -0.71 -4.96 105.19 114.83 1uff n GLY 27 Ca 0.16 -0.15 -0.21 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.22 1.26 -0.14 1.61 1.01 -1.17 -4.98 116.67 112.03 1uff s ASP 28 Ca 0.00 -0.13 -0.29 0.00 0.71 0.00 0.00 52.55 52.84 1uff s ASP 28 Cb 0.00 -0.48 -0.02 0.00 1.01 0.00 0.00 42.92 43.43 1uff s ASP 28 CO 0.00 -0.10 1.38 -0.63 0.21 0.00 0.00 175.17 176.03 1uff s ILE 29 N 1.32 4.07 -0.19 0.77 -1.09 -1.26 -2.60 121.20 122.21 1uff s ILE 29 Ca -0.05 1.29 -0.07 0.00 -2.23 0.00 0.00 60.65 59.59 1uff s ILE 29 Cb -0.14 -3.85 -0.04 0.00 -1.58 0.00 0.00 42.46 36.86 1uff s ILE 29 CO -0.02 -0.14 0.06 -0.63 -1.23 0.00 0.00 174.94 172.98 1uff s ILE 30 N 3.74 4.65 -1.06 2.92 1.01 0.30 -4.91 121.20 127.84 1uff s ILE 30 Ca 0.60 -0.08 -0.20 0.00 0.00 0.00 0.00 60.65 60.97 1uff s ILE 30 Cb -0.25 -3.11 0.08 0.00 0.01 0.00 0.00 42.46 39.20 1uff s ILE 30 CO 0.19 0.44 1.42 -1.10 0.00 0.00 0.00 174.94 175.89 1uff s GLN 31 N 0.62 3.71 0.73 2.79 -1.52 -1.21 0.58 119.66 125.36 1uff s GLN 31 Ca 0.03 -1.56 -0.13 0.00 -1.95 0.00 0.00 55.36 51.75 1uff s GLN 31 Cb -0.13 -5.25 0.04 0.00 -0.22 0.00 0.00 33.01 27.44 1uff s GLN 31 CO 0.02 -2.07 1.11 0.08 -0.25 0.00 0.00 175.29 174.17 1uff s VAL 32 N 3.97 3.17 -0.51 1.09 1.01 -1.26 -0.95 120.40 126.92 1uff s VAL 32 Ca 0.44 0.45 0.01 0.00 0.00 0.00 0.00 61.98 62.88 1uff s VAL 32 Cb -0.01 -2.93 0.13 0.00 0.00 0.00 0.00 36.38 33.57 1uff s VAL 32 CO -0.06 -0.42 0.27 -0.62 0.00 0.00 0.00 175.10 174.27 1uff s ASP 33 N -2.95 4.75 0.34 3.32 -1.08 0.85 -4.05 116.67 117.85 1uff s ASP 33 Ca 0.64 -2.73 0.23 0.00 -0.52 0.00 0.00 52.55 50.18 1uff s ASP 33 Cb -0.19 -1.72 1.23 0.00 -1.46 0.00 0.00 42.92 40.77 1uff s ASP 33 CO 0.50 -0.33 1.71 -0.33 0.52 0.00 0.00 175.17 177.24 1uff h GLU 34 N 6.99 0.00 0.02 4.34 5.08 -1.84 -2.87 114.58 126.30 1uff h GLU 34 Ca -0.06 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.30 1uff h GLU 34 Cb 0.95 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.20 1uff h GLU 34 CO 0.67 0.00 -0.01 -0.22 -1.00 0.00 0.00 179.01 178.45 1uff h LYS 35 N 0.00 -0.02 -6.42 2.33 3.64 -1.91 -3.44 116.57 110.75 1uff h LYS 35 Ca 0.00 0.00 -0.54 0.00 -1.27 0.00 0.00 60.65 58.84 1uff h LYS 35 Cb 0.04 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 1uff h LYS 35 CO 0.00 -0.01 0.79 0.99 -2.27 0.00 0.00 179.45 178.95 1uff s THR 36 N -1.32 3.66 0.02 1.00 2.01 -1.08 -5.00 115.64 114.92 1uff s THR 36 Ca -0.00 1.09 -0.07 0.00 0.31 0.00 0.00 61.69 63.02 1uff s THR 36 Cb 0.00 -3.70 -0.00 0.00 0.01 0.00 0.00 72.50 68.81 1uff s THR 36 CO 0.01 0.02 0.12 0.54 -0.69 0.00 0.00 174.62 174.62 1uff s VAL 37 N 2.04 0.10 0.00 3.82 0.11 -1.26 -4.48 120.40 120.72 1uff s VAL 37 Ca 0.64 -0.82 0.00 0.00 -2.93 0.00 0.00 61.98 58.87 1uff s VAL 37 Cb -0.32 -0.57 0.00 0.00 -1.53 0.00 0.00 36.38 33.96 1uff s VAL 37 CO 0.27 -0.45 0.00 0.61 -3.33 0.00 0.00 175.10 172.20 1uff n GLY 38 N 1.23 1.36 3.78 6.54 0.00 -1.26 -5.10 105.19 111.75 1uff n GLY 38 Ca -0.22 -0.13 -0.31 0.00 0.00 0.00 0.00 46.02 45.36 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 0.88 2.47 0.21 1.61 0.41 -1.26 -4.93 118.70 118.09 1uff s GLU 39 Ca 0.00 1.10 0.25 0.00 -0.41 0.00 0.00 54.97 55.90 1uff s GLU 39 Cb 0.00 -1.93 0.90 0.00 -1.78 0.00 0.00 34.13 31.33 1uff s GLU 39 CO 0.00 -1.47 1.74 -0.35 -0.49 0.00 0.00 175.26 174.69 1uff n PRO 40 N -3.40 0.20 -2.42 0.39 -0.04 -1.26 -3.28 135.00 125.19 1uff n PRO 40 Ca 0.09 0.30 -0.20 0.00 -0.04 0.00 0.00 63.50 63.64 1uff n PRO 40 Cb 0.53 -1.80 0.02 0.00 -0.04 0.00 0.00 33.50 32.20 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 0.67 4.91 3.31 0.55 0.00 -1.26 -5.04 105.19 108.33 1uff n GLY 41 Ca 0.04 -2.32 -0.10 0.00 0.00 0.00 0.00 46.02 43.64 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 -3.51 -0.18 -0.05 1.61 0.52 -1.21 -3.65 118.94 112.48 1uff s TRP 42 Ca 0.43 -0.13 -0.03 0.00 0.02 0.00 0.00 56.10 56.39 1uff s TRP 42 Cb 0.40 0.23 0.02 0.00 -1.15 0.00 0.00 33.47 32.97 1uff s TRP 42 CO -0.07 -0.68 0.11 -0.51 0.02 0.00 0.00 176.95 175.82 1uff s LEU 43 N -2.74 1.28 -0.10 2.99 1.43 -0.09 -4.71 118.68 116.74 1uff s LEU 43 Ca 0.02 0.23 -0.03 0.00 -1.03 0.00 0.00 54.13 53.32 1uff s LEU 43 Cb 0.02 0.33 -0.03 0.00 0.03 0.00 0.00 46.19 46.54 1uff s LEU 43 CO -0.11 -0.08 0.03 -0.47 0.23 0.00 0.00 176.35 175.95 1uff s TYR 44 N 0.49 3.26 0.24 0.29 5.04 -1.26 -1.66 117.35 123.74 1uff s TYR 44 Ca -0.04 0.26 -0.05 0.00 -2.44 0.00 0.00 57.07 54.81 1uff s TYR 44 Cb -0.05 -1.83 0.02 0.00 0.35 0.00 0.00 41.96 40.45 1uff s TYR 44 CO -0.02 0.52 0.41 0.41 -1.34 0.00 0.00 175.55 175.53 1uff n GLY 45 N 2.15 1.95 2.72 8.97 0.00 -1.23 -0.11 105.19 119.64 1uff n GLY 45 Ca -0.19 -1.37 -0.24 0.00 0.00 0.00 0.00 46.02 44.22 1uff n GLY 45 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1uff s SER 46 N -2.38 2.03 0.44 1.61 0.01 -0.12 -3.82 113.70 111.47 1uff s SER 46 Ca 0.15 -0.36 0.06 0.00 1.31 0.00 0.00 55.95 57.11 1uff s SER 46 Cb -0.02 -0.41 -0.04 0.00 0.21 0.00 0.00 66.02 65.75 1uff s SER 46 CO 0.11 -0.26 0.14 0.12 0.41 0.00 0.00 173.24 173.76 1uff s PHE 47 N 1.99 2.37 -0.39 2.43 5.36 0.44 -3.28 117.98 126.90 1uff s PHE 47 Ca 0.03 -0.69 -0.33 0.00 -0.96 0.00 0.00 56.93 54.98 1uff s PHE 47 Cb -0.14 -1.86 -0.14 0.00 -0.34 0.00 0.00 43.02 40.53 1uff s PHE 47 CO -0.06 0.18 1.63 1.04 -1.46 0.00 0.00 175.22 176.54 1uff n GLN 48 N -1.24 0.00 -2.85 10.12 6.02 -1.26 0.17 117.38 128.34 1uff n GLN 48 Ca -0.05 0.00 -0.15 0.00 -0.01 0.00 0.00 57.00 56.79 1uff n GLN 48 Cb 0.65 -1.13 -0.03 0.00 1.02 0.00 0.00 30.24 30.75 1uff n GLN 48 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1uff n GLY 49 N 5.65 -0.34 2.66 1.08 0.00 -1.26 -4.82 105.19 108.16 1uff n GLY 49 Ca 0.42 0.03 -0.23 0.00 0.00 0.00 0.00 46.02 46.24 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 -2.07 1.73 -0.14 1.61 0.01 0.45 -5.02 114.94 111.51 1uff s ASN 50 Ca 0.30 -0.27 -0.02 0.00 -0.71 0.00 0.00 52.86 52.17 1uff s ASN 50 Cb -0.18 -0.13 0.04 0.00 0.41 0.00 0.00 41.25 41.40 1uff s ASN 50 CO 0.37 -0.30 0.01 -0.36 -1.51 0.00 0.00 177.10 175.30 1uff s PHE 51 N 2.17 1.00 0.12 2.20 0.08 -1.26 0.17 117.98 122.46 1uff s PHE 51 Ca 0.03 -0.64 -0.06 0.00 0.12 0.00 0.00 56.93 56.39 1uff s PHE 51 Cb -0.14 -0.99 0.02 0.00 -0.57 0.00 0.00 43.02 41.34 1uff s PHE 51 CO -0.07 -0.51 0.29 0.41 -0.10 0.00 0.00 175.22 175.25 1uff n GLY 52 N 5.06 1.51 3.63 4.36 0.00 -1.25 -4.60 105.19 113.91 1uff n GLY 52 Ca -0.09 -1.08 -0.35 0.00 0.00 0.00 0.00 46.02 44.51 1uff n GLY 52 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1uff s TRP 53 N -6.20 3.21 0.26 1.61 0.52 -0.59 -3.56 118.94 114.19 1uff s TRP 53 Ca 0.06 0.06 0.09 0.00 0.02 0.00 0.00 56.10 56.33 1uff s TRP 53 Cb -0.02 -1.99 -0.05 0.00 -1.15 0.00 0.00 33.47 30.27 1uff s TRP 53 CO 0.04 0.22 -0.15 -0.59 0.02 0.00 0.00 176.95 176.49 1uff s PHE 54 N 0.01 2.02 0.10 -1.98 -0.71 -0.67 -4.49 117.98 112.27 1uff s PHE 54 Ca 0.04 -0.49 -0.30 0.00 -1.04 0.00 0.00 56.93 55.14 1uff s PHE 54 Cb -0.12 -0.96 -0.06 0.00 -1.21 0.00 0.00 43.02 40.66 1uff s PHE 54 CO 0.01 0.51 1.15 -1.25 -1.34 0.00 0.00 175.22 174.30 1uff s PRO 55 N -3.60 4.50 -0.79 1.99 0.04 -1.26 -0.92 135.00 134.96 1uff s PRO 55 Ca 0.27 1.73 -0.25 0.00 0.04 0.00 0.00 61.00 62.79 1uff s PRO 55 Cb -0.02 -3.33 -0.02 0.00 0.04 0.00 0.00 34.50 31.18 1uff s PRO 55 CO 0.11 -0.12 1.80 0.00 0.04 0.00 0.00 177.00 178.84 1uff n ASN 57 N 12.59 0.00 0.34 0.00 6.94 -1.26 -4.92 115.26 128.94 1uff n ASN 57 Ca 0.29 0.00 0.23 0.00 -0.02 0.00 0.00 54.58 55.07 1uff n ASN 57 Cb 0.49 0.00 1.21 0.00 -2.36 0.00 0.00 39.78 39.12 1uff n ASN 57 CO 0.00 0.00 0.00 1.88 -1.03 0.00 0.00 177.26 178.11 1uff h TYR 58 N 0.00 0.00 -1.75 -2.53 -1.99 -1.94 -3.42 116.97 105.34 1uff h TYR 58 Ca 0.00 0.00 -0.45 0.00 2.00 0.00 0.00 58.73 60.28 1uff h TYR 58 Cb 0.00 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 38.72 1uff h TYR 58 CO 0.00 0.00 -0.36 0.14 -0.00 0.00 0.00 178.16 177.94 1uff s VAL 59 N -4.13 3.74 -0.11 -2.88 -7.23 -1.26 -0.12 120.40 108.42 1uff s VAL 59 Ca -0.05 -1.11 -0.03 0.00 -1.81 0.00 0.00 61.98 58.98 1uff s VAL 59 Cb 0.13 -3.29 0.04 0.00 0.56 0.00 0.00 36.38 33.83 1uff s VAL 59 CO 0.41 -0.14 0.07 -1.83 -0.31 0.00 0.00 175.10 173.30 1uff s GLU 60 N -4.15 0.05 -0.33 4.82 4.04 0.55 -4.80 118.70 118.89 1uff s GLU 60 Ca 0.45 0.13 -0.33 0.00 0.04 0.00 0.00 54.97 55.26 1uff s GLU 60 Cb -0.08 -1.19 -0.09 0.00 0.02 0.00 0.00 34.13 32.78 1uff s GLU 60 CO 0.30 -0.49 2.22 1.17 -1.84 0.00 0.00 175.26 176.62 1uff n LYS 61 N 5.27 1.32 -0.77 -4.83 4.81 -1.26 -2.82 118.16 119.87 1uff n LYS 61 Ca -0.05 0.35 -0.32 0.00 -0.87 0.00 0.00 58.31 57.41 1uff n LYS 61 Cb 0.49 -2.71 0.15 0.00 0.02 0.00 0.00 35.03 32.98 1uff n LYS 61 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1uff n MET 62 N 8.41 -0.32 -2.53 1.64 0.00 -1.26 -4.96 117.12 118.09 1uff n MET 62 Ca 0.38 -0.03 -0.36 0.00 0.00 0.00 0.00 57.70 57.70 1uff n MET 62 Cb 0.30 -2.29 -0.04 0.00 0.00 0.00 0.00 33.22 31.20 1uff n MET 62 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 175.97 174.72 1uff s PRO 63 N -4.34 4.02 -0.91 3.17 0.04 -1.26 -4.92 135.00 130.79 1uff s PRO 63 Ca 0.66 1.47 -0.24 0.00 0.04 0.00 0.00 61.00 62.92 1uff s PRO 63 Cb -0.24 -2.38 -0.04 0.00 0.04 0.00 0.00 34.50 31.88 1uff s PRO 63 CO 0.59 -0.26 1.92 -1.12 0.04 0.00 0.00 177.00 178.16 1uff s SER 64 N -1.71 5.23 0.00 6.66 0.01 -1.26 -4.73 113.70 117.90 1uff s SER 64 Ca 0.61 -0.73 0.00 0.00 1.31 0.00 0.00 55.95 57.15 1uff s SER 64 Cb -0.20 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.47 1uff s SER 64 CO 0.25 -2.67 0.00 -1.20 0.41 0.00 0.00 173.24 170.03 1uff n SER 65 N 13.66 0.00 -0.05 2.44 7.64 -1.26 -5.05 113.62 130.99 1uff n SER 65 Ca 0.40 0.00 -0.06 0.00 1.01 0.00 0.00 58.87 60.22 1uff n SER 65 Cb 0.47 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.59 1uff n SER 65 CO 0.00 0.00 0.00 -1.84 -3.01 0.00 0.00 175.04 170.19 1uff n GLU 66 N 0.00 2.10 0.00 1.43 0.00 -1.26 -5.09 120.64 117.81 1uff n GLU 66 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.16 1uff n GLU 66 Cb 0.00 -1.28 0.00 0.00 0.00 0.00 0.00 31.44 30.16 1uff n GLU 66 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.13 177.22 1uff n ASN 67 N -2.44 0.00 -4.72 -1.84 4.13 -1.26 -5.14 115.26 103.99 1uff n ASN 67 Ca -0.18 0.00 -0.40 0.00 1.68 0.00 0.00 54.58 55.68 1uff n ASN 67 Cb 0.85 0.00 -0.05 0.00 -1.54 0.00 0.00 39.78 39.04 1uff n ASN 67 CO 0.00 0.00 0.00 -0.70 0.28 0.00 0.00 177.26 176.84 1uff s GLU 68 N -2.00 4.46 -1.34 3.52 2.12 -1.26 -4.95 118.70 119.25 1uff s GLU 68 Ca 0.00 0.99 -0.14 0.00 0.36 0.00 0.00 54.97 56.18 1uff s GLU 68 Cb 0.00 -3.42 -0.03 0.00 0.26 0.00 0.00 34.13 30.94 1uff s GLU 68 CO 0.00 0.11 2.33 1.17 -0.54 0.00 0.00 175.26 178.33 1uff n LYS 69 N 3.52 2.75 -3.42 4.30 4.81 -1.26 -4.88 118.16 123.99 1uff n LYS 69 Ca -0.01 -2.31 -0.40 0.00 -0.87 0.00 0.00 58.31 54.73 1uff n LYS 69 Cb 0.51 -3.06 -0.09 0.00 0.02 0.00 0.00 35.03 32.40 1uff n LYS 69 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1uff s ALA 70 N 3.29 3.52 0.06 3.14 0.00 -1.26 -5.05 121.76 125.46 1uff s ALA 70 Ca 0.53 -1.06 -0.30 0.00 0.00 0.00 0.00 51.96 51.13 1uff s ALA 70 Cb 0.15 -2.75 -0.05 0.00 0.00 0.00 0.00 23.12 20.47 1uff s ALA 70 CO -0.04 -0.88 1.06 0.54 0.00 0.00 0.00 175.76 176.44 1uff s VAL 71 N 2.02 4.43 -0.34 0.00 0.11 -1.26 -5.01 120.40 120.35 1uff s VAL 71 Ca 0.12 1.83 0.01 0.00 -2.93 0.00 0.00 61.98 61.01 1uff s VAL 71 Cb -0.16 -4.17 0.14 0.00 -1.53 0.00 0.00 36.38 30.66 1uff s VAL 71 CO 0.11 0.19 0.30 -0.44 -3.33 0.00 0.00 175.10 171.93 1uff s SER 72 N 0.72 1.87 0.17 3.54 0.01 -1.26 -5.13 113.70 113.63 1uff s SER 72 Ca 0.53 -1.45 -0.30 0.00 1.31 0.00 0.00 55.95 56.04 1uff s SER 72 Cb -0.25 0.28 -0.08 0.00 0.21 0.00 0.00 66.02 66.18 1uff s SER 72 CO 0.30 -0.32 1.12 -2.16 0.41 0.00 0.00 173.24 172.58 1uff s PRO 73 N 1.68 4.57 0.13 12.44 0.04 -1.26 -5.04 135.00 147.55 1uff s PRO 73 Ca 0.14 1.74 -0.01 0.00 0.04 0.00 0.00 61.00 62.91 1uff s PRO 73 Cb -0.16 -3.28 -0.04 0.00 0.04 0.00 0.00 34.50 31.06 1uff s PRO 73 CO -0.14 0.03 0.06 -1.59 0.04 0.00 0.00 177.00 175.40 1uff s LYS 74 N -0.28 0.91 0.55 4.56 -2.85 -1.26 -5.10 119.74 116.27 1uff s LYS 74 Ca 0.50 -1.41 0.00 0.00 -1.00 0.00 0.00 55.97 54.06 1uff s LYS 74 Cb -0.30 0.24 0.00 0.00 -2.06 0.00 0.00 37.83 35.72 1uff s LYS 74 CO 0.35 -0.25 0.00 1.17 0.10 0.00 0.00 175.35 176.71 1uff n LYS 75 N -0.08 -3.87 -3.62 1.78 3.00 -1.26 -5.08 118.16 109.02 1uff n LYS 75 Ca -0.06 3.00 0.02 0.00 -0.00 0.00 0.00 58.31 61.26 1uff n LYS 75 Cb 0.63 -3.73 -0.00 0.00 0.00 0.00 0.00 35.03 31.93 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 -5.24 -2.24 0.44 3.14 0.00 -1.26 -5.16 121.76 111.45 1uff s ALA 76 Ca 0.00 0.69 0.00 0.00 0.00 0.00 0.00 51.96 52.65 1uff s ALA 76 Cb 0.00 0.36 0.00 0.00 0.00 0.00 0.00 23.12 23.48 1uff s ALA 76 CO 0.00 -1.06 0.00 -0.11 0.00 0.00 0.00 175.76 174.59 1uff n LEU 77 N -0.49 -0.92 -4.15 0.00 7.94 -1.26 -4.99 117.00 113.13 1uff n LEU 77 Ca -0.09 1.87 -0.22 0.00 -1.11 0.00 0.00 56.01 56.46 1uff n LEU 77 Cb 0.63 -2.11 -0.14 0.00 0.53 0.00 0.00 43.42 42.33 1uff n LEU 77 CO 0.12 -1.18 -0.48 -0.22 -1.11 0.00 0.00 177.39 174.52 1uff s LEU 78 N -5.74 2.10 0.58 -1.96 2.96 -1.26 -5.14 118.68 110.22 1uff s LEU 78 Ca 0.00 -0.37 -0.16 0.00 -0.22 0.00 0.00 54.13 53.38 1uff s LEU 78 Cb 0.00 -0.74 -0.04 0.00 0.50 0.00 0.00 46.19 45.91 1uff s LEU 78 CO 0.00 0.13 1.05 -2.16 -1.32 0.00 0.00 176.35 174.05 1uff s PRO 79 N -0.74 3.41 1.01 0.98 0.04 -1.26 -5.05 135.00 133.39 1uff s PRO 79 Ca 0.05 1.17 -0.15 0.00 0.04 0.00 0.00 61.00 62.11 1uff s PRO 79 Cb -0.07 -2.05 0.20 0.00 0.04 0.00 0.00 34.50 32.62 1uff s PRO 79 CO 0.00 -0.73 1.18 -1.25 0.04 0.00 0.00 177.00 176.25 1uff s PRO 80 N -4.06 0.32 0.38 0.56 0.04 -1.26 -5.09 135.00 125.90 1uff s PRO 80 Ca 0.63 -0.02 0.08 0.00 0.04 0.00 0.00 61.00 61.73 1uff s PRO 80 Cb -0.15 -1.77 -0.04 0.00 0.04 0.00 0.00 34.50 32.58 1uff s PRO 80 CO 0.36 -2.69 0.25 0.95 0.04 0.00 0.00 177.00 175.91 1uff s THR 81 N -3.38 2.78 0.18 1.26 -4.23 -1.26 -5.14 115.64 105.85 1uff s THR 81 Ca 0.69 -1.53 0.08 0.00 -1.18 0.00 0.00 61.69 59.75 1uff s THR 81 Cb -0.10 -3.02 -0.04 0.00 1.34 0.00 0.00 72.50 70.68 1uff s THR 81 CO 0.54 -0.07 -0.05 0.68 -0.54 0.00 0.00 174.62 175.18 1uff s VAL 82 N -2.47 3.43 0.75 2.29 -7.23 -1.26 -5.13 120.40 110.78 1uff s VAL 82 Ca 0.43 -1.58 -0.09 0.00 -1.81 0.00 0.00 61.98 58.93 1uff s VAL 82 Cb -0.01 -2.72 0.07 0.00 0.56 0.00 0.00 36.38 34.27 1uff s VAL 82 CO 0.25 -0.13 1.09 -0.44 -0.31 0.00 0.00 175.10 175.56 1uff s SER 83 N -2.93 4.73 0.36 4.85 0.01 -1.26 -5.10 113.70 114.36 1uff s SER 83 Ca 0.26 0.64 0.08 0.00 1.31 0.00 0.00 55.95 58.25 1uff s SER 83 Cb -0.09 -1.24 -0.04 0.00 0.21 0.00 0.00 66.02 64.86 1uff s SER 83 CO 0.17 -1.71 0.17 -0.22 0.41 0.00 0.00 173.24 172.06 1uff s LEU 84 N -5.39 3.24 0.38 2.44 2.96 -1.26 -5.15 118.68 115.90 1uff s LEU 84 Ca 0.61 -0.84 0.08 0.00 -0.22 0.00 0.00 54.13 53.76 1uff s LEU 84 Cb -0.11 -1.70 -0.06 0.00 0.50 0.00 0.00 46.19 44.82 1uff s LEU 84 CO 0.47 -0.39 0.03 -0.94 -1.32 0.00 0.00 176.35 174.21 1uff s SER 85 N -3.89 4.08 0.67 3.68 1.04 -1.26 -5.15 113.70 112.87 1uff s SER 85 Ca 0.39 -1.15 0.00 0.00 0.48 0.00 0.00 55.95 55.68 1uff s SER 85 Cb -0.01 -0.45 0.10 0.00 0.10 0.00 0.00 66.02 65.75 1uff s SER 85 CO 0.23 -0.36 0.92 0.00 0.98 0.00 0.00 173.24 175.02 1uff s ALA 86 N -2.60 3.81 0.01 5.32 0.00 -1.26 -5.12 121.76 121.91 1uff s ALA 86 Ca 0.36 -1.64 -0.06 0.00 0.00 0.00 0.00 51.96 50.62 1uff s ALA 86 Cb 0.04 -2.00 -0.00 0.00 0.00 0.00 0.00 23.12 21.16 1uff s ALA 86 CO 0.19 -1.24 0.11 -0.08 0.00 0.00 0.00 175.76 174.74 1uff s THR 87 N -3.02 0.09 0.45 0.00 -1.32 -1.26 -5.17 115.64 105.41 1uff s THR 87 Ca 0.64 -0.75 0.07 0.00 -1.21 0.00 0.00 61.69 60.43 1uff s THR 87 Cb -0.07 -0.43 -0.03 0.00 -1.51 0.00 0.00 72.50 70.47 1uff s THR 87 CO 0.42 -0.41 0.26 -0.94 -2.21 0.00 0.00 174.62 171.74 1uff s SER 88 N -1.44 4.58 0.18 8.08 1.04 -1.26 -5.15 113.70 119.73 1uff s SER 88 Ca -0.15 -1.08 0.10 0.00 0.48 0.00 0.00 55.95 55.31 1uff s SER 88 Cb -0.08 -0.26 -0.04 0.00 0.10 0.00 0.00 66.02 65.74 1uff s SER 88 CO 0.01 -0.70 -0.21 -0.83 0.98 0.00 0.00 173.24 172.49 1uff s GLY 89 N -4.03 1.57 0.85 7.32 0.00 -1.26 -5.15 107.32 106.63 1uff s GLY 89 Ca 0.39 -1.58 -0.14 0.00 0.00 0.00 0.00 44.72 43.39 1uff s GLY 89 CO 0.22 -1.62 0.94 -1.55 0.00 0.00 0.00 173.10 171.09 1uff n PRO 90 N 0.25 -1.81 -3.92 2.90 -0.04 -1.26 -5.11 135.00 126.02 1uff n PRO 90 Ca -0.13 -1.47 -0.08 0.00 -0.04 0.00 0.00 63.50 61.78 1uff n PRO 90 Cb 0.57 -1.16 -0.03 0.00 -0.04 0.00 0.00 33.50 32.84 1uff n PRO 90 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1uff s SER 91 N -4.28 -0.16 0.30 3.54 0.15 -1.26 -5.18 113.70 106.81 1uff s SER 91 Ca 0.56 -0.77 0.11 0.00 0.70 0.00 0.00 55.95 56.55 1uff s SER 91 Cb -0.03 0.67 -0.06 0.00 -1.71 0.00 0.00 66.02 64.89 1uff s SER 91 CO 0.41 -1.28 -0.16 -0.94 1.20 0.00 0.00 173.24 172.48 1uff s SER 92 N -2.97 3.66 0.00 5.45 1.04 -1.26 -5.38 113.70 114.24 1uff s SER 92 Ca 0.16 -1.09 0.27 0.00 0.48 0.00 0.00 55.95 55.78 1uff s SER 92 Cb -0.04 -0.33 0.92 0.00 0.10 0.00 0.00 66.02 66.68 1uff s SER 92 CO 0.08 -0.05 1.67 0.61 0.98 0.00 0.00 173.24 176.53