#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 -0.25 0.13 1.61 2.88 -1.26 -5.04 113.62 111.69 1uff n SER 2 Ca 0.00 0.49 0.00 0.00 -1.33 0.00 0.00 58.87 58.03 1uff n SER 2 Cb 0.00 0.66 0.00 0.00 -0.75 0.00 0.00 64.21 64.12 1uff n SER 2 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1uff n SER 3 N -2.95 -0.16 -4.00 -3.46 7.64 -1.26 -5.06 113.62 104.37 1uff n SER 3 Ca 0.00 0.44 -0.31 0.00 1.01 0.00 0.00 58.87 60.01 1uff n SER 3 Cb 0.00 0.37 -0.15 0.00 -1.01 0.00 0.00 64.21 63.42 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 -4.86 1.53 0.02 0.23 0.00 -1.26 -5.05 107.32 97.92 1uff s GLY 4 Ca 0.00 -1.69 0.03 0.00 0.00 0.00 0.00 44.72 43.06 1uff s GLY 4 CO 0.00 0.80 -0.09 -0.56 0.00 0.00 0.00 173.10 173.25 1uff s SER 5 N 1.21 1.05 0.32 1.64 0.01 -1.26 -3.03 113.70 113.64 1uff s SER 5 Ca -0.05 -0.34 -0.09 0.00 1.31 0.00 0.00 55.95 56.78 1uff s SER 5 Cb -0.19 -0.06 0.01 0.00 0.21 0.00 0.00 66.02 65.99 1uff s SER 5 CO -0.06 -0.02 0.54 -0.44 0.41 0.00 0.00 173.24 173.67 1uff s SER 6 N -0.86 0.37 -0.12 2.44 0.01 -0.64 -4.85 113.70 110.05 1uff s SER 6 Ca -0.01 -1.22 -0.10 0.00 1.31 0.00 0.00 55.95 55.93 1uff s SER 6 Cb -0.06 0.68 0.04 0.00 0.21 0.00 0.00 66.02 66.88 1uff s SER 6 CO 0.00 -1.32 0.32 -0.83 0.41 0.00 0.00 173.24 171.82 1uff s GLY 7 N -3.12 -0.24 -0.01 3.44 0.00 -1.26 -0.91 107.32 105.22 1uff s GLY 7 Ca 0.24 0.99 0.06 0.00 0.00 0.00 0.00 44.72 46.02 1uff s GLY 7 CO 0.14 0.95 -0.21 -0.19 0.00 0.00 0.00 173.10 173.80 1uff s TYR 8 N 0.46 1.85 -0.21 1.90 1.51 0.31 -3.68 117.35 119.49 1uff s TYR 8 Ca -0.02 -0.35 -0.14 0.00 -1.01 0.00 0.00 57.07 55.55 1uff s TYR 8 Cb -0.04 -1.19 -0.04 0.00 -0.11 0.00 0.00 41.96 40.58 1uff s TYR 8 CO -0.02 -0.03 0.30 0.50 -1.11 0.00 0.00 175.55 175.19 1uff s ARG 9 N -0.51 4.16 -0.03 -0.62 3.52 -1.25 0.34 118.95 124.55 1uff s ARG 9 Ca 0.08 0.03 -0.30 0.00 -0.13 0.00 0.00 55.73 55.41 1uff s ARG 9 Cb -0.08 -3.51 -0.06 0.00 -1.56 0.00 0.00 34.95 29.74 1uff s ARG 9 CO -0.01 0.05 1.66 0.00 -0.81 0.00 0.00 175.30 176.19 1uff s ALA 10 N 1.06 3.62 -0.11 6.12 0.00 -0.89 -1.59 121.76 129.97 1uff s ALA 10 Ca 0.15 0.98 -0.27 0.00 0.00 0.00 0.00 51.96 52.81 1uff s ALA 10 Cb -0.14 -3.74 -0.26 0.00 0.00 0.00 0.00 23.12 18.98 1uff s ALA 10 CO 0.06 -1.35 0.86 -0.07 0.00 0.00 0.00 175.76 175.25 1uff h LEU 11 N 9.99 0.08 -8.82 0.00 3.38 -1.87 0.48 115.31 118.55 1uff h LEU 11 Ca -0.40 -0.93 -0.50 0.00 0.09 0.00 0.00 57.88 56.14 1uff h LEU 11 Cb 1.18 -0.03 -0.17 0.00 0.09 0.00 0.00 40.66 41.73 1uff h LEU 11 CO 0.95 1.00 -0.77 -0.31 0.09 0.00 0.00 178.44 179.40 1uff s TYR 12 N -2.52 1.77 -0.45 1.13 2.02 -1.26 -4.62 117.35 113.41 1uff s TYR 12 Ca -0.18 -0.49 -0.28 0.00 -0.37 0.00 0.00 57.07 55.75 1uff s TYR 12 Cb -0.02 -0.87 0.01 0.00 -0.40 0.00 0.00 41.96 40.68 1uff s TYR 12 CO 0.71 0.32 1.44 -1.25 -1.57 0.00 0.00 175.55 175.20 1uff s PRO 13 N -2.93 3.47 -0.03 -1.71 0.04 -1.26 -3.93 135.00 128.64 1uff s PRO 13 Ca 0.16 0.82 0.07 0.00 0.04 0.00 0.00 61.00 62.09 1uff s PRO 13 Cb -0.05 -4.07 -0.02 0.00 0.04 0.00 0.00 34.50 30.41 1uff s PRO 13 CO 0.06 -1.70 -0.25 0.12 0.04 0.00 0.00 177.00 175.27 1uff s PHE 14 N 5.74 2.39 0.11 0.56 2.19 -0.94 -4.90 117.98 123.13 1uff s PHE 14 Ca 0.60 -0.47 0.09 0.00 0.33 0.00 0.00 56.93 57.48 1uff s PHE 14 Cb -0.13 -1.53 -0.04 0.00 -1.31 0.00 0.00 43.02 40.01 1uff s PHE 14 CO 0.31 -0.05 -0.18 -2.00 1.83 0.00 0.00 175.22 175.12 1uff s GLU 15 N -0.53 1.79 1.18 10.12 2.12 -1.26 -1.67 118.70 130.45 1uff s GLU 15 Ca 0.08 -1.17 -0.16 0.00 0.36 0.00 0.00 54.97 54.08 1uff s GLU 15 Cb -0.11 -2.11 0.28 0.00 0.26 0.00 0.00 34.13 32.45 1uff s GLU 15 CO 0.00 0.48 1.04 0.00 -0.54 0.00 0.00 175.26 176.25 1uff s ALA 16 N -1.12 0.03 0.00 6.30 0.00 -1.17 -4.88 121.76 120.92 1uff s ALA 16 Ca 0.17 -0.50 0.00 0.00 0.00 0.00 0.00 51.96 51.64 1uff s ALA 16 Cb -0.11 -3.08 0.00 0.00 0.00 0.00 0.00 23.12 19.93 1uff s ALA 16 CO 0.10 -3.69 0.00 2.89 0.00 0.00 0.00 175.76 175.06 1uff n ARG 17 N -4.83 0.00 0.10 0.00 -4.01 -1.26 -5.01 116.66 101.65 1uff n ARG 17 Ca 0.07 0.00 -0.16 0.00 -1.04 0.00 0.00 57.85 56.72 1uff n ARG 17 Cb 0.57 0.00 -0.10 0.00 -3.04 0.00 0.00 32.46 29.89 1uff n ARG 17 CO 0.00 0.00 0.00 -0.91 -3.04 0.00 0.00 177.63 173.68 1uff h ASN 18 N 0.00 -1.58 0.00 2.89 4.21 -1.96 -3.47 115.58 115.67 1uff h ASN 18 Ca 0.00 0.17 0.00 0.00 1.21 0.00 0.00 56.30 57.68 1uff h ASN 18 Cb 0.00 0.58 0.00 0.00 -1.12 0.00 0.00 38.32 37.78 1uff h ASN 18 CO 0.00 -0.55 0.00 1.57 -1.29 0.00 0.00 177.43 177.16 1uff n HIS 19 N -5.42 0.00 -2.58 1.19 -0.00 -1.26 -4.98 115.22 102.17 1uff n HIS 19 Ca -0.08 0.00 -0.31 0.00 0.46 0.00 0.00 57.72 57.79 1uff n HIS 19 Cb 0.40 0.00 -0.01 0.00 -0.12 0.00 0.00 29.99 30.27 1uff n HIS 19 CO 0.00 0.00 0.00 -0.40 0.46 0.00 0.00 176.34 176.40 1uff n ASP 20 N 0.00 5.38 -4.83 0.26 5.68 -1.26 -5.03 116.55 116.75 1uff n ASP 20 Ca 0.00 -3.72 -0.22 0.00 -0.50 0.00 0.00 54.79 50.35 1uff n ASP 20 Cb 0.00 -0.67 -0.04 0.00 -1.14 0.00 0.00 41.12 39.27 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 2.65 0.18 0.11 2.02 -1.26 -3.32 118.70 115.38 1uff s GLU 21 Ca 0.48 -1.35 0.03 0.00 0.02 0.00 0.00 54.97 54.15 1uff s GLU 21 Cb 0.34 -2.41 -0.03 0.00 0.10 0.00 0.00 34.13 32.12 1uff s GLU 21 CO -0.20 0.10 0.32 1.41 0.02 0.00 0.00 175.26 176.91 1uff s MET 22 N -3.96 3.45 -0.18 1.61 -2.45 -0.60 -4.65 119.30 112.53 1uff s MET 22 Ca 0.40 -0.60 0.01 0.00 -1.25 0.00 0.00 55.69 54.25 1uff s MET 22 Cb -0.05 -2.93 0.02 0.00 1.25 0.00 0.00 34.83 33.12 1uff s MET 22 CO 0.26 0.48 -0.20 -1.54 1.05 0.00 0.00 175.02 175.07 1uff s SER 23 N -3.40 3.15 0.31 1.11 1.04 -1.26 -3.02 113.70 111.63 1uff s SER 23 Ca 0.35 -0.64 -0.07 0.00 0.48 0.00 0.00 55.95 56.07 1uff s SER 23 Cb -0.11 -1.48 0.00 0.00 0.10 0.00 0.00 66.02 64.54 1uff s SER 23 CO 0.29 0.01 0.48 0.72 0.98 0.00 0.00 173.24 175.72 1uff s PHE 24 N 1.23 0.77 0.24 5.02 -0.12 -0.67 -4.88 117.98 119.58 1uff s PHE 24 Ca 0.03 -1.08 0.07 0.00 -0.05 0.00 0.00 56.93 55.91 1uff s PHE 24 Cb -0.13 0.05 -0.05 0.00 -0.63 0.00 0.00 43.02 42.25 1uff s PHE 24 CO -0.11 -1.10 -0.10 -0.80 -0.05 0.00 0.00 175.22 173.05 1uff s ASN 25 N -3.15 2.67 0.26 1.98 0.01 -1.26 -2.21 114.94 113.24 1uff s ASN 25 Ca 0.27 -1.11 -0.30 0.00 -0.71 0.00 0.00 52.86 51.01 1uff s ASN 25 Cb -0.00 -0.15 -0.11 0.00 0.41 0.00 0.00 41.25 41.40 1uff s ASN 25 CO 0.16 -0.26 1.55 -0.94 -1.51 0.00 0.00 177.10 176.10 1uff s SER 26 N -3.38 6.48 0.00 -1.22 1.04 -1.25 -3.37 113.70 111.99 1uff s SER 26 Ca 0.26 2.83 0.00 0.00 0.48 0.00 0.00 55.95 59.52 1uff s SER 26 Cb 0.01 -2.63 0.00 0.00 0.10 0.00 0.00 66.02 63.51 1uff s SER 26 CO 0.09 -0.85 0.00 0.61 0.98 0.00 0.00 173.24 174.08 1uff n GLY 27 N 2.44 0.62 2.72 7.32 0.00 0.16 -4.92 105.19 113.52 1uff n GLY 27 Ca 0.09 -0.37 -0.19 0.00 0.00 0.00 0.00 46.02 45.55 1uff n GLY 27 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1uff s ASP 28 N -2.47 0.85 -0.12 1.61 1.01 -1.22 -4.95 116.67 111.39 1uff s ASP 28 Ca 0.00 0.04 -0.30 0.00 0.71 0.00 0.00 52.55 53.01 1uff s ASP 28 Cb 0.00 -0.16 -0.02 0.00 1.01 0.00 0.00 42.92 43.75 1uff s ASP 28 CO 0.00 -0.20 1.28 -0.63 0.21 0.00 0.00 175.17 175.83 1uff s ILE 29 N 1.77 4.19 -0.32 0.77 -1.09 -1.26 -2.09 121.20 123.17 1uff s ILE 29 Ca 0.00 1.48 -0.08 0.00 -2.23 0.00 0.00 60.65 59.82 1uff s ILE 29 Cb -0.12 -3.95 0.02 0.00 -1.58 0.00 0.00 42.46 36.82 1uff s ILE 29 CO -0.03 -0.09 0.12 -0.63 -1.23 0.00 0.00 174.94 173.09 1uff s ILE 30 N 3.11 4.14 -1.02 2.92 1.01 0.15 -4.89 121.20 126.62 1uff s ILE 30 Ca 0.57 -0.79 -0.23 0.00 0.00 0.00 0.00 60.65 60.20 1uff s ILE 30 Cb -0.24 -3.22 -0.02 0.00 0.01 0.00 0.00 42.46 38.99 1uff s ILE 30 CO 0.18 -0.05 1.81 -1.10 0.00 0.00 0.00 174.94 175.79 1uff s GLN 31 N 1.51 2.91 0.36 2.79 -0.21 -1.24 -0.53 119.66 125.25 1uff s GLN 31 Ca 0.02 -0.80 -0.26 0.00 0.02 0.00 0.00 55.36 54.34 1uff s GLN 31 Cb -0.18 -5.21 -0.09 0.00 1.00 0.00 0.00 33.01 28.53 1uff s GLN 31 CO 0.04 -3.12 1.07 0.08 -2.12 0.00 0.00 175.29 171.24 1uff s VAL 32 N 8.55 3.60 -0.57 1.09 1.01 -0.09 -1.69 120.40 132.31 1uff s VAL 32 Ca 0.63 1.34 -0.08 0.00 0.00 0.00 0.00 61.98 63.87 1uff s VAL 32 Cb -0.03 -3.75 0.15 0.00 0.00 0.00 0.00 36.38 32.74 1uff s VAL 32 CO 0.00 0.12 0.43 -0.62 0.00 0.00 0.00 175.10 175.03 1uff s ASP 33 N -1.33 5.70 0.36 3.32 2.15 0.91 -1.62 116.67 126.16 1uff s ASP 33 Ca 0.54 -2.32 0.10 0.00 0.43 0.00 0.00 52.55 51.30 1uff s ASP 33 Cb -0.26 -1.98 0.85 0.00 -0.30 0.00 0.00 42.92 41.23 1uff s ASP 33 CO 0.32 -0.57 1.85 -0.33 -0.17 0.00 0.00 175.17 176.28 1uff h GLU 34 N 7.90 0.64 -0.27 4.34 5.08 -1.83 -1.59 114.58 128.85 1uff h GLU 34 Ca -0.10 -0.04 0.05 0.00 -1.00 0.00 0.00 59.36 58.28 1uff h GLU 34 Cb 1.03 -0.14 -0.08 0.00 0.50 0.00 0.00 28.75 30.06 1uff h GLU 34 CO 0.79 0.42 -0.45 -0.22 -1.00 0.00 0.00 179.01 178.55 1uff h LYS 35 N 0.66 -0.42 -6.54 2.33 3.64 -1.89 -3.40 116.57 110.95 1uff h LYS 35 Ca 0.47 0.03 -0.59 0.00 -1.27 0.00 0.00 60.65 59.29 1uff h LYS 35 Cb 0.81 0.09 0.07 0.00 -0.41 0.00 0.00 32.23 32.80 1uff h LYS 35 CO -0.22 -0.28 0.68 2.41 -2.27 0.00 0.00 179.45 179.77 1uff n THR 36 N -5.42 0.51 -4.14 1.00 -1.04 -0.60 -4.99 114.28 99.61 1uff n THR 36 Ca -0.03 -0.13 -0.13 0.00 -2.04 0.00 0.00 64.05 61.73 1uff n THR 36 Cb 0.36 -1.47 -0.11 0.00 -1.82 0.00 0.00 70.33 67.29 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 0.37 0.72 0.00 12.58 0.11 -1.26 -4.91 120.40 128.00 1uff s VAL 37 Ca 0.73 -1.55 0.00 0.00 -2.93 0.00 0.00 61.98 58.24 1uff s VAL 37 Cb -0.68 -1.21 0.00 0.00 -1.53 0.00 0.00 36.38 32.96 1uff s VAL 37 CO 0.45 -0.60 0.00 0.61 -3.33 0.00 0.00 175.10 172.22 1uff n GLY 38 N 0.67 -1.36 3.51 6.54 0.00 -1.26 -5.15 105.19 108.14 1uff n GLY 38 Ca -0.17 0.70 -0.31 0.00 0.00 0.00 0.00 46.02 46.24 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 -1.19 0.00 1.61 -0.58 -1.26 -5.01 120.64 114.21 1uff n GLU 39 Ca 0.00 -0.30 0.00 0.00 -0.42 0.00 0.00 57.16 56.44 1uff n GLU 39 Cb 0.00 -2.12 0.00 0.00 -0.57 0.00 0.00 31.44 28.75 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 -3.69 0.00 -1.96 3.49 -0.04 -1.26 -4.38 135.00 127.17 1uff n PRO 40 Ca 0.07 0.00 -0.40 0.00 -0.04 0.00 0.00 63.50 63.13 1uff n PRO 40 Cb 0.54 -0.50 -0.01 0.00 -0.04 0.00 0.00 33.50 33.50 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 1.86 5.18 3.07 0.55 0.00 -1.26 -4.81 105.19 109.78 1uff n GLY 41 Ca 0.00 -2.03 -0.12 0.00 0.00 0.00 0.00 46.02 43.87 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 -1.07 -0.53 0.33 1.61 0.52 -1.26 -4.29 118.94 114.25 1uff s TRP 42 Ca 0.55 1.12 0.03 0.00 0.02 0.00 0.00 56.10 57.82 1uff s TRP 42 Cb 0.19 0.05 -0.02 0.00 -1.15 0.00 0.00 33.47 32.54 1uff s TRP 42 CO -0.10 -0.40 0.50 -0.51 0.02 0.00 0.00 176.95 176.46 1uff s LEU 43 N 2.47 4.02 -0.15 2.99 2.01 -0.87 -4.66 118.68 124.50 1uff s LEU 43 Ca 0.01 0.13 -0.02 0.00 0.01 0.00 0.00 54.13 54.26 1uff s LEU 43 Cb -0.12 -3.00 0.04 0.00 0.01 0.00 0.00 46.19 43.13 1uff s LEU 43 CO -0.10 -0.35 0.01 -0.47 1.01 0.00 0.00 176.35 176.45 1uff s TYR 44 N -2.23 1.04 0.33 0.29 5.04 -1.26 -2.43 117.35 118.14 1uff s TYR 44 Ca 0.41 -0.67 0.03 0.00 -2.44 0.00 0.00 57.07 54.41 1uff s TYR 44 Cb -0.09 -1.01 -0.04 0.00 0.35 0.00 0.00 41.96 41.17 1uff s TYR 44 CO 0.33 -0.52 0.15 0.20 -1.34 0.00 0.00 175.55 174.37 1uff s GLY 45 N 1.85 2.19 -0.24 8.97 0.00 -1.23 -0.06 107.32 118.81 1uff s GLY 45 Ca 0.01 -1.68 -0.00 0.00 0.00 0.00 0.00 44.72 43.05 1uff s GLY 45 CO -0.07 -1.66 -0.10 -0.56 0.00 0.00 0.00 173.10 170.71 1uff s SER 46 N -3.43 4.10 0.44 1.64 0.01 -0.68 -3.62 113.70 112.15 1uff s SER 46 Ca 0.33 -0.95 0.06 0.00 1.31 0.00 0.00 55.95 56.71 1uff s SER 46 Cb 0.05 -1.60 -0.04 0.00 0.21 0.00 0.00 66.02 64.64 1uff s SER 46 CO 0.17 -0.12 0.18 0.12 0.41 0.00 0.00 173.24 174.00 1uff s PHE 47 N 1.27 2.41 -0.49 2.43 5.36 0.48 -3.68 117.98 125.76 1uff s PHE 47 Ca -0.01 -0.66 -0.30 0.00 -0.96 0.00 0.00 56.93 55.00 1uff s PHE 47 Cb -0.17 -1.91 -0.15 0.00 -0.34 0.00 0.00 43.02 40.46 1uff s PHE 47 CO -0.06 0.13 1.72 1.04 -1.46 0.00 0.00 175.22 176.58 1uff n GLN 48 N -1.29 0.00 -3.12 10.12 6.02 -1.26 0.17 117.38 128.03 1uff n GLN 48 Ca -0.03 0.00 -0.19 0.00 -0.01 0.00 0.00 57.00 56.77 1uff n GLN 48 Cb 0.65 -1.11 -0.04 0.00 1.02 0.00 0.00 30.24 30.76 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 5.33 -0.36 2.79 1.08 0.00 -1.26 -4.83 105.19 107.94 1uff n GLY 49 Ca 0.43 0.03 -0.17 0.00 0.00 0.00 0.00 46.02 46.31 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 -2.26 0.80 -0.18 1.61 0.01 0.45 -5.08 114.94 110.29 1uff s ASN 50 Ca 0.37 0.26 -0.03 0.00 -0.71 0.00 0.00 52.86 52.74 1uff s ASN 50 Cb -0.22 0.15 0.06 0.00 0.41 0.00 0.00 41.25 41.65 1uff s ASN 50 CO 0.46 -0.24 0.05 -0.36 -1.51 0.00 0.00 177.10 175.50 1uff s PHE 51 N 2.18 0.73 0.00 2.20 0.08 -1.26 0.18 117.98 122.09 1uff s PHE 51 Ca 0.03 -0.63 -0.00 0.00 0.12 0.00 0.00 56.93 56.45 1uff s PHE 51 Cb -0.12 -0.90 0.00 0.00 -0.57 0.00 0.00 43.02 41.43 1uff s PHE 51 CO -0.05 -0.55 0.01 0.41 -0.10 0.00 0.00 175.22 174.93 1uff n GLY 52 N 5.13 1.69 3.99 4.36 0.00 -1.24 -4.83 105.19 114.29 1uff n GLY 52 Ca -0.08 -0.97 -0.21 0.00 0.00 0.00 0.00 46.02 44.75 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 -7.66 2.16 -0.16 1.61 0.52 -1.21 -3.50 118.94 110.70 1uff s TRP 53 Ca 0.00 -0.25 -0.33 0.00 0.02 0.00 0.00 56.10 55.54 1uff s TRP 53 Cb -0.00 -2.73 0.13 0.00 -1.15 0.00 0.00 33.47 29.72 1uff s TRP 53 CO 0.00 -1.20 1.14 -0.59 0.02 0.00 0.00 176.95 176.33 1uff s PHE 54 N -2.86 -0.18 -0.03 -1.98 -0.12 -1.02 -1.55 117.98 110.24 1uff s PHE 54 Ca 0.61 0.13 -0.30 0.00 -0.05 0.00 0.00 56.93 57.32 1uff s PHE 54 Cb -0.08 0.52 -0.04 0.00 -0.63 0.00 0.00 43.02 42.79 1uff s PHE 54 CO 0.40 -0.27 1.21 -1.25 -0.05 0.00 0.00 175.22 175.26 1uff s PRO 55 N -2.43 4.36 0.42 1.99 0.04 -1.26 -2.05 135.00 136.07 1uff s PRO 55 Ca 0.08 1.70 0.29 0.00 0.04 0.00 0.00 61.00 63.11 1uff s PRO 55 Cb -0.01 -3.53 1.46 0.00 0.04 0.00 0.00 34.50 32.47 1uff s PRO 55 CO -0.05 -0.42 1.89 0.00 0.04 0.00 0.00 177.00 178.46 1uff n ASN 57 N -2.57 0.71 -1.99 0.00 5.15 -1.26 -2.58 115.26 112.71 1uff n ASN 57 Ca -0.01 0.61 -0.16 0.00 -0.60 0.00 0.00 54.58 54.43 1uff n ASN 57 Cb 0.13 -0.79 0.22 0.00 -0.53 0.00 0.00 39.78 38.81 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 -2.21 2.58 -3.58 1.20 4.02 0.93 -4.93 117.16 115.17 1uff n TYR 58 Ca 0.04 -1.63 -0.11 0.00 -0.01 0.00 0.00 57.90 56.19 1uff n TYR 58 Cb 0.33 -0.80 -0.03 0.00 -0.02 0.00 0.00 39.34 38.81 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 -3.21 0.02 -0.47 -0.72 -7.23 -1.07 -3.07 120.40 104.67 1uff s VAL 59 Ca 0.54 -0.39 0.04 0.00 -1.81 0.00 0.00 61.98 60.35 1uff s VAL 59 Cb 0.46 -1.24 0.12 0.00 0.56 0.00 0.00 36.38 36.28 1uff s VAL 59 CO 0.10 -0.11 0.21 -1.83 -0.31 0.00 0.00 175.10 173.16 1uff s GLU 60 N -3.80 1.73 -0.89 4.82 -1.05 -0.62 -4.88 118.70 114.01 1uff s GLU 60 Ca 0.04 -2.33 -0.32 0.00 -0.15 0.00 0.00 54.97 52.21 1uff s GLU 60 Cb -0.01 -3.09 -0.20 0.00 -0.44 0.00 0.00 34.13 30.39 1uff s GLU 60 CO -0.09 -1.08 2.61 1.17 0.95 0.00 0.00 175.26 178.82 1uff n LYS 61 N 3.45 0.12 -1.73 -4.83 4.81 -1.26 -3.80 118.16 114.92 1uff n LYS 61 Ca 0.05 0.01 -0.31 0.00 -0.87 0.00 0.00 58.31 57.18 1uff n LYS 61 Cb 0.35 -1.71 0.03 0.00 0.02 0.00 0.00 35.03 33.72 1uff n LYS 61 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1uff s MET 62 N 8.58 3.15 1.12 1.64 0.23 -1.24 -5.01 119.30 127.76 1uff s MET 62 Ca 1.30 0.97 -0.19 0.00 -1.03 0.00 0.00 55.69 56.74 1uff s MET 62 Cb -1.17 -2.02 0.27 0.00 -1.53 0.00 0.00 34.83 30.38 1uff s MET 62 CO 0.48 -0.93 1.24 -1.25 -2.03 0.00 0.00 175.02 172.53 1uff s PRO 63 N -4.86 -0.60 -0.97 3.16 0.04 -1.26 -4.87 135.00 125.64 1uff s PRO 63 Ca 0.58 -0.37 -0.03 0.00 0.04 0.00 0.00 61.00 61.23 1uff s PRO 63 Cb -0.14 -1.70 0.27 0.00 0.04 0.00 0.00 34.50 32.97 1uff s PRO 63 CO 0.51 -3.25 1.07 0.43 0.04 0.00 0.00 177.00 175.80 1uff n SER 64 N -4.37 5.14 -3.92 6.66 7.64 -1.26 -5.00 113.62 118.51 1uff n SER 64 Ca 0.16 -3.23 -0.13 0.00 1.01 0.00 0.00 58.87 56.68 1uff n SER 64 Cb 0.59 -1.15 -0.14 0.00 -1.01 0.00 0.00 64.21 62.51 1uff n SER 64 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1uff s SER 65 N -0.59 0.27 -0.25 6.43 1.04 -1.26 -5.06 113.70 114.29 1uff s SER 65 Ca 0.31 -0.12 -0.14 0.00 0.48 0.00 0.00 55.95 56.48 1uff s SER 65 Cb -0.01 -0.01 -0.10 0.00 0.10 0.00 0.00 66.02 66.00 1uff s SER 65 CO -0.03 -0.03 -0.34 -0.62 0.98 0.00 0.00 173.24 173.20 1uff n GLU 66 N 2.77 0.55 0.00 4.02 -0.58 -1.26 -5.10 120.64 121.04 1uff n GLU 66 Ca -0.14 0.24 0.00 0.00 -0.42 0.00 0.00 57.16 56.83 1uff n GLU 66 Cb 0.59 -1.43 0.00 0.00 -0.57 0.00 0.00 31.44 30.03 1uff n GLU 66 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 1uff n ASN 67 N -4.23 0.00 -4.80 1.62 5.15 -1.26 -5.17 115.26 106.57 1uff n ASN 67 Ca -0.44 0.00 -0.29 0.00 -0.60 0.00 0.00 54.58 53.25 1uff n ASN 67 Cb 0.79 0.00 0.11 0.00 -0.53 0.00 0.00 39.78 40.15 1uff n ASN 67 CO 0.00 0.00 0.00 -1.83 1.40 0.00 0.00 177.26 176.83 1uff s GLU 68 N -2.00 1.63 -0.42 1.20 -1.05 -1.26 -5.06 118.70 111.75 1uff s GLU 68 Ca 0.00 0.11 0.02 0.00 -0.15 0.00 0.00 54.97 54.95 1uff s GLU 68 Cb 0.00 -1.91 0.14 0.00 -0.44 0.00 0.00 34.13 31.92 1uff s GLU 68 CO 0.00 -1.83 0.25 0.15 0.95 0.00 0.00 175.26 174.78 1uff s LYS 69 N -5.53 1.03 -0.62 -4.83 -0.14 -1.26 -5.00 119.74 103.38 1uff s LYS 69 Ca 0.63 -1.83 0.06 0.00 -1.36 0.00 0.00 55.97 53.47 1uff s LYS 69 Cb -0.11 -1.91 0.27 0.00 -1.68 0.00 0.00 37.83 34.39 1uff s LYS 69 CO 0.50 -1.21 0.78 0.00 -0.76 0.00 0.00 175.35 174.66 1uff n ALA 70 N 3.58 4.14 -1.77 5.17 0.00 -1.26 -5.07 120.51 125.29 1uff n ALA 70 Ca 0.13 -4.73 -0.38 0.00 0.00 0.00 0.00 53.44 48.45 1uff n ALA 70 Cb 0.37 -0.87 -0.06 0.00 0.00 0.00 0.00 19.45 18.89 1uff n ALA 70 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1uff s VAL 71 N -2.79 3.98 0.04 0.00 0.11 -1.26 -5.05 120.40 115.42 1uff s VAL 71 Ca 0.41 1.78 0.02 0.00 -2.93 0.00 0.00 61.98 61.27 1uff s VAL 71 Cb 0.17 -4.05 -0.04 0.00 -1.53 0.00 0.00 36.38 30.93 1uff s VAL 71 CO -0.03 0.27 0.03 -0.44 -3.33 0.00 0.00 175.10 171.60 1uff s SER 72 N -1.36 5.30 -0.75 3.54 0.01 -1.26 -5.05 113.70 114.14 1uff s SER 72 Ca 0.47 -0.02 -0.26 0.00 1.31 0.00 0.00 55.95 57.46 1uff s SER 72 Cb -0.23 -1.40 0.00 0.00 0.21 0.00 0.00 66.02 64.60 1uff s SER 72 CO 0.30 0.23 1.60 -2.16 0.41 0.00 0.00 173.24 173.62 1uff s PRO 73 N -1.94 2.95 1.09 12.44 0.04 -1.26 -4.98 135.00 143.34 1uff s PRO 73 Ca 0.24 -0.04 -0.17 0.00 0.04 0.00 0.00 61.00 61.07 1uff s PRO 73 Cb -0.12 -4.51 0.16 0.00 0.04 0.00 0.00 34.50 30.07 1uff s PRO 73 CO 0.15 -2.52 0.20 0.36 0.04 0.00 0.00 177.00 175.23 1uff n LYS 74 N 9.19 -2.18 -4.45 4.56 2.85 -1.26 -5.02 118.16 121.84 1uff n LYS 74 Ca 0.18 -0.64 -0.25 0.00 -1.05 0.00 0.00 58.31 56.55 1uff n LYS 74 Cb 0.50 -1.59 -0.10 0.00 -0.65 0.00 0.00 35.03 33.19 1uff n LYS 74 CO 0.00 0.00 0.00 0.21 -0.05 0.00 0.00 177.40 177.56 1uff s LYS 75 N -3.56 1.88 -1.15 -1.58 2.20 -1.26 -5.06 119.74 111.22 1uff s LYS 75 Ca 0.47 -1.81 -0.18 0.00 -0.36 0.00 0.00 55.97 54.09 1uff s LYS 75 Cb -0.08 -1.81 0.11 0.00 -1.51 0.00 0.00 37.83 34.53 1uff s LYS 75 CO 0.49 0.21 1.48 0.00 -0.36 0.00 0.00 175.35 177.17 1uff s ALA 76 N -2.54 3.40 0.97 3.13 0.00 -1.26 -4.98 121.76 120.48 1uff s ALA 76 Ca 0.32 -2.88 -0.15 0.00 0.00 0.00 0.00 51.96 49.25 1uff s ALA 76 Cb -0.01 -4.36 0.18 0.00 0.00 0.00 0.00 23.12 18.93 1uff s ALA 76 CO 0.17 -3.15 1.20 -0.48 0.00 0.00 0.00 175.76 173.50 1uff s LEU 77 N 3.32 2.07 0.65 0.00 2.34 -1.26 -5.02 118.68 120.79 1uff s LEU 77 Ca 0.45 0.64 -0.16 0.00 0.06 0.00 0.00 54.13 55.12 1uff s LEU 77 Cb -0.00 -2.78 -0.00 0.00 -0.56 0.00 0.00 46.19 42.85 1uff s LEU 77 CO -0.01 -2.82 1.13 -1.48 -1.06 0.00 0.00 176.35 172.11 1uff s LEU 78 N -6.09 3.43 0.48 1.48 0.05 -1.26 -5.00 118.68 111.76 1uff s LEU 78 Ca 0.68 2.09 -0.21 0.00 0.05 0.00 0.00 54.13 56.75 1uff s LEU 78 Cb -0.10 -4.56 -0.09 0.00 -2.05 0.00 0.00 46.19 39.40 1uff s LEU 78 CO 0.53 -1.68 1.04 -2.16 -0.55 0.00 0.00 176.35 173.53 1uff s PRO 79 N -3.95 3.84 0.63 1.48 0.04 -1.26 -5.06 135.00 130.73 1uff s PRO 79 Ca 0.69 1.38 -0.11 0.00 0.04 0.00 0.00 61.00 63.00 1uff s PRO 79 Cb -0.22 -2.14 0.15 0.00 0.04 0.00 0.00 34.50 32.33 1uff s PRO 79 CO 0.40 -0.40 0.69 -0.35 0.04 0.00 0.00 177.00 177.38 1uff n PRO 80 N -0.87 -1.48 -5.19 0.56 -0.04 -1.26 -5.08 135.00 121.64 1uff n PRO 80 Ca 0.09 -1.09 -0.30 0.00 -0.04 0.00 0.00 63.50 62.16 1uff n PRO 80 Cb 0.52 -0.86 -0.16 0.00 -0.04 0.00 0.00 33.50 32.96 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 -2.40 1.93 0.47 0.52 2.01 -1.26 -5.14 115.64 111.77 1uff s THR 81 Ca 0.42 -1.01 0.07 0.00 0.31 0.00 0.00 61.69 61.48 1uff s THR 81 Cb -0.03 -1.62 -0.00 0.00 0.01 0.00 0.00 72.50 70.86 1uff s THR 81 CO 0.31 0.54 0.35 0.68 -0.69 0.00 0.00 174.62 175.81 1uff s VAL 82 N -0.25 2.17 0.31 3.82 -7.23 -1.26 -5.15 120.40 112.82 1uff s VAL 82 Ca -0.00 -1.47 -0.04 0.00 -1.81 0.00 0.00 61.98 58.65 1uff s VAL 82 Cb -0.12 -2.65 -0.00 0.00 0.56 0.00 0.00 36.38 34.17 1uff s VAL 82 CO 0.02 0.00 0.45 -0.94 -0.31 0.00 0.00 175.10 174.32 1uff s SER 83 N -4.15 0.66 0.01 4.85 1.04 -1.26 -5.18 113.70 109.67 1uff s SER 83 Ca 0.41 -1.37 -0.29 0.00 0.48 0.00 0.00 55.95 55.18 1uff s SER 83 Cb -0.01 0.63 0.10 0.00 0.10 0.00 0.00 66.02 66.83 1uff s SER 83 CO 0.24 -1.23 0.92 -0.22 0.98 0.00 0.00 173.24 173.93 1uff s LEU 84 N -3.19 -0.33 0.04 2.42 0.20 -1.26 -5.19 118.68 111.37 1uff s LEU 84 Ca 0.30 -0.05 -0.28 0.00 0.69 0.00 0.00 54.13 54.78 1uff s LEU 84 Cb 0.00 2.00 0.09 0.00 -0.43 0.00 0.00 46.19 47.86 1uff s LEU 84 CO 0.17 -0.63 0.98 -0.94 -0.29 0.00 0.00 176.35 175.64 1uff s SER 85 N -2.53 -0.25 -0.27 3.68 1.04 -1.26 -5.18 113.70 108.92 1uff s SER 85 Ca 0.06 -0.16 -0.26 0.00 0.48 0.00 0.00 55.95 56.07 1uff s SER 85 Cb -0.01 0.38 0.16 0.00 0.10 0.00 0.00 66.02 66.65 1uff s SER 85 CO -0.07 -0.66 1.25 0.00 0.98 0.00 0.00 173.24 174.73 1uff s ALA 86 N -3.06 -2.09 0.28 5.32 0.00 -1.26 -5.18 121.76 115.76 1uff s ALA 86 Ca 0.09 1.76 0.03 0.00 0.00 0.00 0.00 51.96 53.84 1uff s ALA 86 Cb -0.01 -1.51 0.03 0.00 0.00 0.00 0.00 23.12 21.64 1uff s ALA 86 CO -0.04 -0.19 0.26 0.25 0.00 0.00 0.00 175.76 176.04 1uff n THR 87 N 1.55 0.00 -3.57 0.00 -2.24 -1.26 -5.16 114.28 103.61 1uff n THR 87 Ca -0.10 -1.09 -0.07 0.00 -2.27 0.00 0.00 64.05 60.52 1uff n THR 87 Cb 0.57 -0.38 -0.02 0.00 -2.10 0.00 0.00 70.33 68.41 1uff n THR 87 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1uff s SER 88 N -2.69 -0.33 -0.29 3.42 0.01 -1.26 -5.18 113.70 107.39 1uff s SER 88 Ca 0.19 -0.11 -0.16 0.00 1.31 0.00 0.00 55.95 57.18 1uff s SER 88 Cb -0.02 0.43 0.12 0.00 0.21 0.00 0.00 66.02 66.76 1uff s SER 88 CO 0.12 -0.73 0.86 -0.83 0.41 0.00 0.00 173.24 173.08 1uff s GLY 89 N -2.63 -0.27 0.67 3.44 0.00 -1.26 -5.18 107.32 102.10 1uff s GLY 89 Ca 0.07 2.85 -0.11 0.00 0.00 0.00 0.00 44.72 47.52 1uff s GLY 89 CO -0.06 2.53 0.73 -1.55 0.00 0.00 0.00 173.10 174.76 1uff n PRO 90 N 3.99 -1.53 -3.96 2.90 -0.04 -1.26 -5.11 135.00 129.99 1uff n PRO 90 Ca -0.19 -1.15 -0.09 0.00 -0.04 0.00 0.00 63.50 62.03 1uff n PRO 90 Cb 0.58 -0.91 -0.04 0.00 -0.04 0.00 0.00 33.50 33.09 1uff n PRO 90 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1uff s SER 91 N -3.62 -0.08 0.21 3.54 0.01 -1.26 -5.19 113.70 107.32 1uff s SER 91 Ca 0.44 -0.89 -0.02 0.00 1.31 0.00 0.00 55.95 56.79 1uff s SER 91 Cb -0.03 0.64 -0.03 0.00 0.21 0.00 0.00 66.02 66.81 1uff s SER 91 CO 0.32 -1.23 0.19 -0.55 0.41 0.00 0.00 173.24 172.39 1uff s SER 92 N -3.01 0.20 0.00 2.44 0.15 -1.26 -5.39 113.70 106.84 1uff s SER 92 Ca 0.20 -1.35 0.00 0.00 0.70 0.00 0.00 55.95 55.50 1uff s SER 92 Cb -0.02 0.42 0.00 0.00 -1.71 0.00 0.00 66.02 64.71 1uff s SER 92 CO 0.09 -0.90 0.00 0.61 1.20 0.00 0.00 173.24 174.24