#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 -0.22 -0.09 1.61 1.04 -1.26 -5.08 113.70 109.71 1uff s SER 2 Ca 0.00 -0.01 -0.00 0.00 0.48 0.00 0.00 55.95 56.42 1uff s SER 2 Cb 0.00 0.23 0.00 0.00 0.10 0.00 0.00 66.02 66.35 1uff s SER 2 CO 0.00 -0.38 0.01 -1.54 0.98 0.00 0.00 173.24 172.31 1uff n SER 3 N -0.15 -6.81 0.00 7.02 3.41 -1.26 -4.92 113.62 110.90 1uff n SER 3 Ca -0.03 0.76 0.00 0.00 -0.26 0.00 0.00 58.87 59.34 1uff n SER 3 Cb 0.60 -2.70 0.00 0.00 -0.26 0.00 0.00 64.21 61.84 1uff n SER 3 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1uff n GLY 4 N 1.27 2.03 1.33 5.00 0.00 -1.26 -5.11 105.19 108.45 1uff n GLY 4 Ca -0.02 -0.61 0.15 0.00 0.00 0.00 0.00 46.02 45.55 1uff n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1uff n SER 5 N 0.00 -7.01 0.04 1.61 7.64 -1.26 -4.96 113.62 109.67 1uff n SER 5 Ca 0.00 1.14 -0.01 0.00 1.01 0.00 0.00 58.87 61.01 1uff n SER 5 Cb 0.00 -4.45 -0.00 0.00 -1.01 0.00 0.00 64.21 58.75 1uff n SER 5 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1uff n SER 6 N -4.23 1.06 -0.29 6.43 3.41 -1.17 -4.79 113.62 114.05 1uff n SER 6 Ca -0.07 0.14 0.00 0.00 -0.26 0.00 0.00 58.87 58.68 1uff n SER 6 Cb 0.62 -0.33 0.00 0.00 -0.26 0.00 0.00 64.21 64.23 1uff n SER 6 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1uff n GLY 7 N 3.36 -0.24 3.13 5.00 0.00 -1.26 -4.91 105.19 110.26 1uff n GLY 7 Ca -0.01 -0.86 -0.12 0.00 0.00 0.00 0.00 46.02 45.03 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 0.00 0.81 -0.20 1.61 1.51 -0.94 -3.11 117.35 117.03 1uff s TYR 8 Ca 0.00 -0.73 0.01 0.00 -1.01 0.00 0.00 57.07 55.34 1uff s TYR 8 Cb 0.00 -0.48 0.03 0.00 -0.11 0.00 0.00 41.96 41.41 1uff s TYR 8 CO 0.00 -0.12 -0.15 0.50 -1.11 0.00 0.00 175.55 174.67 1uff s ARG 9 N -2.87 2.57 -0.06 -0.62 3.52 -1.07 0.18 118.95 120.60 1uff s ARG 9 Ca 0.03 -0.94 -0.29 0.00 -0.13 0.00 0.00 55.73 54.40 1uff s ARG 9 Cb -0.01 -2.58 -0.07 0.00 -1.56 0.00 0.00 34.95 30.72 1uff s ARG 9 CO -0.02 -0.34 2.05 0.00 -0.81 0.00 0.00 175.30 176.17 1uff s ALA 10 N 1.28 3.26 0.02 6.12 0.00 -1.00 -2.14 121.76 129.30 1uff s ALA 10 Ca 0.00 1.10 -0.25 0.00 0.00 0.00 0.00 51.96 52.82 1uff s ALA 10 Cb -0.15 -3.93 -0.14 0.00 0.00 0.00 0.00 23.12 18.90 1uff s ALA 10 CO -0.10 -2.03 1.11 -0.07 0.00 0.00 0.00 175.76 174.67 1uff h LEU 11 N 12.28 -0.75 -9.33 0.00 3.38 -1.49 -2.26 115.31 117.14 1uff h LEU 11 Ca -0.46 0.03 -0.61 0.00 0.09 0.00 0.00 57.88 56.93 1uff h LEU 11 Cb 1.24 0.19 -0.13 0.00 0.09 0.00 0.00 40.66 42.05 1uff h LEU 11 CO 0.95 -0.42 -0.72 -0.31 0.09 0.00 0.00 178.44 178.03 1uff s TYR 12 N -4.53 2.56 -0.32 1.13 2.02 -1.25 -4.55 117.35 112.40 1uff s TYR 12 Ca -0.13 -0.25 -0.29 0.00 -0.37 0.00 0.00 57.07 56.03 1uff s TYR 12 Cb 0.01 -1.20 0.00 0.00 -0.40 0.00 0.00 41.96 40.37 1uff s TYR 12 CO 0.39 0.57 1.36 -1.25 -1.57 0.00 0.00 175.55 175.05 1uff s PRO 13 N -3.12 3.81 0.01 -1.71 0.04 -1.26 -4.22 135.00 128.54 1uff s PRO 13 Ca 0.27 1.20 0.03 0.00 0.04 0.00 0.00 61.00 62.54 1uff s PRO 13 Cb -0.08 -3.93 -0.03 0.00 0.04 0.00 0.00 34.50 30.50 1uff s PRO 13 CO 0.16 -1.26 -0.06 0.12 0.04 0.00 0.00 177.00 176.00 1uff s PHE 14 N 4.74 2.90 -0.08 0.56 2.19 -0.31 -4.92 117.98 123.07 1uff s PHE 14 Ca 0.59 -0.04 0.00 0.00 0.33 0.00 0.00 56.93 57.82 1uff s PHE 14 Cb -0.17 -1.60 -0.03 0.00 -1.31 0.00 0.00 43.02 39.91 1uff s PHE 14 CO 0.26 0.39 -0.06 -2.00 1.83 0.00 0.00 175.22 175.64 1uff s GLU 15 N -1.50 2.84 -0.88 10.12 2.12 -1.26 -2.17 118.70 127.96 1uff s GLU 15 Ca 0.18 -0.53 -0.25 0.00 0.36 0.00 0.00 54.97 54.72 1uff s GLU 15 Cb -0.11 -2.63 -0.08 0.00 0.26 0.00 0.00 34.13 31.57 1uff s GLU 15 CO 0.08 0.64 2.09 0.00 -0.54 0.00 0.00 175.26 177.53 1uff s ALA 16 N -0.73 1.36 -0.73 6.30 0.00 -0.97 -4.76 121.76 122.23 1uff s ALA 16 Ca 0.11 -1.30 -0.01 0.00 0.00 0.00 0.00 51.96 50.75 1uff s ALA 16 Cb -0.11 -4.57 0.40 0.00 0.00 0.00 0.00 23.12 18.84 1uff s ALA 16 CO 0.02 -5.18 1.94 0.54 0.00 0.00 0.00 175.76 173.07 1uff n ARG 17 N 8.83 2.81 -0.24 0.00 1.74 -1.26 -4.91 116.66 123.63 1uff n ARG 17 Ca 0.42 -3.52 0.00 0.00 -0.77 0.00 0.00 57.85 53.98 1uff n ARG 17 Cb 0.46 -2.28 0.00 0.00 -1.02 0.00 0.00 32.46 29.62 1uff n ARG 17 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1uff n ASN 18 N -0.69 0.00 0.00 0.55 2.85 -1.26 -5.07 115.26 111.64 1uff n ASN 18 Ca 0.56 -0.15 0.00 0.00 -0.11 0.00 0.00 54.58 54.89 1uff n ASN 18 Cb 0.46 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.48 1uff n ASN 18 CO 0.00 0.00 0.00 1.41 -2.11 0.00 0.00 177.26 176.56 1uff n HIS 19 N 0.00 0.00 -2.51 1.20 8.25 -1.26 -4.46 115.22 116.43 1uff n HIS 19 Ca 0.00 0.00 -0.37 0.00 -0.26 0.00 0.00 57.72 57.09 1uff n HIS 19 Cb 0.00 -0.22 0.01 0.00 1.12 0.00 0.00 29.99 30.90 1uff n HIS 19 CO 0.00 0.00 0.00 -0.40 0.64 0.00 0.00 176.34 176.58 1uff n ASP 20 N -1.15 6.61 -4.97 0.41 5.68 -1.26 -5.01 116.55 116.86 1uff n ASP 20 Ca 0.00 -3.73 -0.21 0.00 -0.50 0.00 0.00 54.79 50.35 1uff n ASP 20 Cb 0.00 -0.96 -0.00 0.00 -1.14 0.00 0.00 41.12 39.01 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 -4.04 3.18 0.29 0.11 2.02 -1.26 -2.32 118.70 116.68 1uff s GLU 21 Ca 0.45 -0.77 0.05 0.00 0.02 0.00 0.00 54.97 54.72 1uff s GLU 21 Cb 0.29 -2.74 -0.02 0.00 0.10 0.00 0.00 34.13 31.75 1uff s GLU 21 CO -0.21 0.03 0.42 1.41 0.02 0.00 0.00 175.26 176.93 1uff s MET 22 N -4.27 3.30 -0.06 1.61 1.75 -1.26 -4.35 119.30 116.02 1uff s MET 22 Ca 0.44 -0.85 -0.01 0.00 -1.25 0.00 0.00 55.69 54.02 1uff s MET 22 Cb -0.10 -2.85 0.03 0.00 2.84 0.00 0.00 34.83 34.75 1uff s MET 22 CO 0.33 0.25 0.00 -1.54 -0.65 0.00 0.00 175.02 173.41 1uff s SER 23 N -4.07 1.27 0.18 1.11 1.04 -1.26 -2.29 113.70 109.68 1uff s SER 23 Ca 0.39 -0.07 -0.20 0.00 0.48 0.00 0.00 55.95 56.56 1uff s SER 23 Cb -0.09 -0.38 0.04 0.00 0.10 0.00 0.00 66.02 65.69 1uff s SER 23 CO 0.30 -0.16 0.56 0.72 0.98 0.00 0.00 173.24 175.64 1uff s PHE 24 N 1.69 -0.30 0.42 5.02 -0.71 -0.92 -4.84 117.98 118.34 1uff s PHE 24 Ca 0.00 -0.00 0.07 0.00 -1.04 0.00 0.00 56.93 55.96 1uff s PHE 24 Cb -0.13 0.47 -0.04 0.00 -1.21 0.00 0.00 43.02 42.12 1uff s PHE 24 CO -0.04 -0.90 0.26 -0.80 -1.34 0.00 0.00 175.22 172.41 1uff s ASN 25 N -2.82 4.65 0.47 1.98 0.01 -1.26 -1.16 114.94 116.81 1uff s ASN 25 Ca 0.05 -0.98 -0.22 0.00 -0.71 0.00 0.00 52.86 51.00 1uff s ASN 25 Cb -0.01 -0.45 -0.07 0.00 0.41 0.00 0.00 41.25 41.13 1uff s ASN 25 CO -0.07 -0.62 1.14 -0.94 -1.51 0.00 0.00 177.10 175.10 1uff s SER 26 N -4.00 6.14 0.00 -1.22 1.04 -1.26 -3.27 113.70 111.13 1uff s SER 26 Ca 0.43 2.23 0.00 0.00 0.48 0.00 0.00 55.95 59.09 1uff s SER 26 Cb 0.01 -2.59 0.00 0.00 0.10 0.00 0.00 66.02 63.54 1uff s SER 26 CO 0.24 -0.93 0.00 0.61 0.98 0.00 0.00 173.24 174.14 1uff n GLY 27 N 0.34 0.45 3.09 7.32 0.00 -0.85 -4.95 105.19 110.59 1uff n GLY 27 Ca 0.08 -0.97 -0.31 0.00 0.00 0.00 0.00 46.02 44.82 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 -2.91 2.88 0.36 1.61 1.01 -1.20 -4.98 116.67 113.44 1uff s ASP 28 Ca 0.00 -0.55 -0.28 0.00 0.71 0.00 0.00 52.55 52.42 1uff s ASP 28 Cb 0.00 -1.32 -0.11 0.00 1.01 0.00 0.00 42.92 42.50 1uff s ASP 28 CO 0.00 0.00 1.47 -0.63 0.21 0.00 0.00 175.17 176.22 1uff s ILE 29 N 1.19 2.17 -0.31 0.77 -1.09 -1.26 -2.36 121.20 120.31 1uff s ILE 29 Ca 0.00 0.17 0.02 0.00 -2.23 0.00 0.00 60.65 58.62 1uff s ILE 29 Cb -0.14 -3.11 0.08 0.00 -1.58 0.00 0.00 42.46 37.71 1uff s ILE 29 CO -0.08 0.04 -0.01 -0.63 -1.23 0.00 0.00 174.94 173.03 1uff s ILE 30 N -0.97 2.39 -0.86 2.92 -1.09 0.49 -4.88 121.20 119.20 1uff s ILE 30 Ca 0.53 -1.94 -0.24 0.00 -2.23 0.00 0.00 60.65 56.78 1uff s ILE 30 Cb -0.45 -2.57 -0.16 0.00 -1.58 0.00 0.00 42.46 37.69 1uff s ILE 30 CO 0.59 -0.32 1.90 0.00 -1.23 0.00 0.00 174.94 175.88 1uff n GLN 31 N 4.39 1.30 -2.28 2.79 3.00 -1.21 -2.20 117.38 123.17 1uff n GLN 31 Ca -0.06 -1.98 -0.42 0.00 -0.01 0.00 0.00 57.00 54.54 1uff n GLN 31 Cb 0.42 -3.24 -0.03 0.00 0.00 0.00 0.00 30.24 27.39 1uff n GLN 31 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 1uff s VAL 32 N 8.22 3.47 -0.60 5.09 1.01 -1.26 -1.72 120.40 134.61 1uff s VAL 32 Ca 0.64 1.14 -0.21 0.00 0.00 0.00 0.00 61.98 63.55 1uff s VAL 32 Cb 0.08 -3.73 0.08 0.00 0.00 0.00 0.00 36.38 32.81 1uff s VAL 32 CO 0.15 0.13 0.81 -0.62 0.00 0.00 0.00 175.10 175.58 1uff s ASP 33 N 0.64 6.20 -0.66 3.32 -1.08 -1.00 -3.05 116.67 121.04 1uff s ASP 33 Ca 0.58 -1.08 -0.07 0.00 -0.52 0.00 0.00 52.55 51.46 1uff s ASP 33 Cb -0.34 -2.36 -0.18 0.00 -1.46 0.00 0.00 42.92 38.57 1uff s ASP 33 CO 0.34 -1.22 3.22 -0.62 0.52 0.00 0.00 175.17 177.41 1uff n GLU 34 N 6.94 2.59 0.00 4.34 1.02 -1.26 -3.20 120.64 131.07 1uff n GLU 34 Ca -0.06 -1.44 0.00 0.00 -0.02 0.00 0.00 57.16 55.64 1uff n GLU 34 Cb 0.44 -2.31 0.00 0.00 -0.02 0.00 0.00 31.44 29.56 1uff n GLU 34 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1uff n LYS 35 N 3.00 0.00 -1.68 3.49 5.02 -1.26 -5.02 118.16 121.71 1uff n LYS 35 Ca 0.55 0.00 -0.45 0.00 -2.02 0.00 0.00 58.31 56.39 1uff n LYS 35 Cb 0.60 -0.06 -0.04 0.00 -0.02 0.00 0.00 35.03 35.51 1uff n LYS 35 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 1uff n THR 36 N -2.31 0.05 -4.45 -0.18 -1.04 -1.19 -4.98 114.28 100.17 1uff n THR 36 Ca 0.00 -0.01 -0.29 0.00 -2.04 0.00 0.00 64.05 61.71 1uff n THR 36 Cb 0.00 -1.71 -0.13 0.00 -1.82 0.00 0.00 70.33 66.67 1uff n THR 36 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1uff s VAL 37 N 1.22 2.35 0.00 12.58 1.01 -1.26 -4.86 120.40 131.44 1uff s VAL 37 Ca 0.78 -1.66 0.00 0.00 0.00 0.00 0.00 61.98 61.11 1uff s VAL 37 Cb -0.62 -2.03 0.00 0.00 0.00 0.00 0.00 36.38 33.73 1uff s VAL 37 CO 0.37 0.13 0.00 0.61 0.00 0.00 0.00 175.10 176.21 1uff n GLY 38 N 1.02 -1.39 3.61 4.51 0.00 -1.26 -5.15 105.19 106.53 1uff n GLY 38 Ca -0.17 0.73 -0.30 0.00 0.00 0.00 0.00 46.02 46.28 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 1.06 0.34 0.00 1.61 0.41 -1.26 -5.02 118.70 115.84 1uff s GLU 39 Ca 0.00 1.10 0.00 0.00 -0.41 0.00 0.00 54.97 55.66 1uff s GLU 39 Cb 0.00 -1.68 0.00 0.00 -1.78 0.00 0.00 34.13 30.67 1uff s GLU 39 CO 0.00 -2.95 0.07 -0.35 -0.49 0.00 0.00 175.26 171.55 1uff n PRO 40 N -4.41 0.00 -1.83 0.39 -0.04 -1.26 -4.37 135.00 123.48 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 -0.42 -0.01 0.00 -0.04 0.00 0.00 33.50 33.56 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 1.95 5.00 3.03 0.55 0.00 -1.26 -4.87 105.19 109.60 1uff n GLY 41 Ca 0.00 -1.93 -0.09 0.00 0.00 0.00 0.00 46.02 44.00 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 -0.41 0.25 -0.07 1.61 0.52 -1.26 -4.13 118.94 115.45 1uff s TRP 42 Ca 0.58 -0.53 0.03 0.00 0.02 0.00 0.00 56.10 56.19 1uff s TRP 42 Cb 0.18 -0.19 0.01 0.00 -1.15 0.00 0.00 33.47 32.33 1uff s TRP 42 CO -0.09 -0.26 -0.13 -0.51 0.02 0.00 0.00 176.95 175.98 1uff s LEU 43 N -1.73 1.70 -0.13 2.99 1.43 0.13 -4.81 118.68 118.26 1uff s LEU 43 Ca -0.11 -0.32 -0.03 0.00 -1.03 0.00 0.00 54.13 52.63 1uff s LEU 43 Cb -0.06 -0.88 -0.03 0.00 0.03 0.00 0.00 46.19 45.25 1uff s LEU 43 CO -0.02 0.05 -0.01 -0.47 0.23 0.00 0.00 176.35 176.13 1uff s TYR 44 N 0.59 3.09 0.27 0.29 5.04 -1.26 -0.60 117.35 124.78 1uff s TYR 44 Ca -0.14 -0.05 0.03 0.00 -2.44 0.00 0.00 57.07 54.47 1uff s TYR 44 Cb -0.16 -1.89 -0.01 0.00 0.35 0.00 0.00 41.96 40.25 1uff s TYR 44 CO 0.04 0.20 0.30 0.41 -1.34 0.00 0.00 175.55 175.16 1uff n GLY 45 N 2.93 2.75 2.69 8.97 0.00 -1.22 -2.36 105.19 118.95 1uff n GLY 45 Ca -0.18 -1.72 -0.23 0.00 0.00 0.00 0.00 46.02 43.89 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 -2.80 1.80 0.42 1.61 0.01 -0.70 -3.78 113.70 110.27 1uff s SER 46 Ca 0.28 -0.26 0.05 0.00 1.31 0.00 0.00 55.95 57.33 1uff s SER 46 Cb 0.00 -0.31 -0.06 0.00 0.21 0.00 0.00 66.02 65.86 1uff s SER 46 CO 0.20 -0.27 0.02 0.12 0.41 0.00 0.00 173.24 173.72 1uff s PHE 47 N 2.06 2.27 -0.38 2.43 5.36 0.39 -3.30 117.98 126.81 1uff s PHE 47 Ca 0.03 -0.79 -0.33 0.00 -0.96 0.00 0.00 56.93 54.88 1uff s PHE 47 Cb -0.14 -1.66 -0.14 0.00 -0.34 0.00 0.00 43.02 40.74 1uff s PHE 47 CO -0.06 0.32 1.60 1.04 -1.46 0.00 0.00 175.22 176.66 1uff n GLN 48 N -1.00 0.00 -2.86 10.12 6.02 -1.26 0.18 117.38 128.58 1uff n GLN 48 Ca -0.08 0.00 -0.15 0.00 -0.01 0.00 0.00 57.00 56.76 1uff n GLN 48 Cb 0.67 -1.14 -0.03 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 5.53 -0.34 2.64 1.08 0.00 -1.26 -4.82 105.19 108.02 1uff n GLY 49 Ca 0.41 0.03 -0.26 0.00 0.00 0.00 0.00 46.02 46.19 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 2.35 -0.10 1.61 0.01 0.48 -5.01 114.94 112.21 1uff s ASN 50 Ca 0.30 -0.60 -0.02 0.00 -0.71 0.00 0.00 52.86 51.83 1uff s ASN 50 Cb -0.18 -0.30 0.04 0.00 0.41 0.00 0.00 41.25 41.23 1uff s ASN 50 CO 0.37 -0.33 0.02 -0.36 -1.51 0.00 0.00 177.10 175.29 1uff s PHE 51 N 2.09 0.63 0.03 2.20 0.08 -1.26 0.15 117.98 121.90 1uff s PHE 51 Ca 0.02 -0.28 -0.02 0.00 0.12 0.00 0.00 56.93 56.77 1uff s PHE 51 Cb -0.16 -0.80 0.01 0.00 -0.57 0.00 0.00 43.02 41.49 1uff s PHE 51 CO -0.08 -0.39 0.08 0.41 -0.10 0.00 0.00 175.22 175.13 1uff n GLY 52 N 5.16 1.67 3.47 4.36 0.00 -1.25 -4.57 105.19 114.03 1uff n GLY 52 Ca -0.07 -1.00 -0.35 0.00 0.00 0.00 0.00 46.02 44.60 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 -7.45 3.06 0.29 1.61 0.52 -0.98 -3.40 118.94 112.59 1uff s TRP 53 Ca 0.02 -0.39 0.11 0.00 0.02 0.00 0.00 56.10 55.86 1uff s TRP 53 Cb -0.00 -2.09 -0.05 0.00 -1.15 0.00 0.00 33.47 30.17 1uff s TRP 53 CO 0.01 -0.20 -0.16 -0.59 0.02 0.00 0.00 176.95 176.03 1uff s PHE 54 N 0.97 2.35 0.15 -1.98 -0.12 0.24 -4.35 117.98 115.23 1uff s PHE 54 Ca 0.02 -0.34 -0.30 0.00 -0.05 0.00 0.00 56.93 56.25 1uff s PHE 54 Cb -0.14 -1.08 -0.07 0.00 -0.63 0.00 0.00 43.02 41.10 1uff s PHE 54 CO 0.02 0.69 1.13 -1.25 -0.05 0.00 0.00 175.22 175.76 1uff s PRO 55 N -3.54 4.54 -0.77 1.99 0.04 -1.26 0.21 135.00 136.20 1uff s PRO 55 Ca 0.31 1.74 -0.25 0.00 0.04 0.00 0.00 61.00 62.83 1uff s PRO 55 Cb -0.04 -3.29 -0.03 0.00 0.04 0.00 0.00 34.50 31.18 1uff s PRO 55 CO 0.16 -0.02 1.87 0.00 0.04 0.00 0.00 177.00 179.05 1uff n ASN 57 N 13.12 0.00 -0.34 0.00 5.15 -1.26 -4.96 115.26 126.97 1uff n ASN 57 Ca 0.30 0.00 0.25 0.00 -0.60 0.00 0.00 54.58 54.53 1uff n ASN 57 Cb 0.49 0.00 0.50 0.00 -0.53 0.00 0.00 39.78 40.24 1uff n ASN 57 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1uff h TYR 58 N 0.00 0.87 -3.49 1.20 -1.99 -1.97 -3.39 116.97 108.21 1uff h TYR 58 Ca 0.00 0.04 -0.51 0.00 2.00 0.00 0.00 58.73 60.25 1uff h TYR 58 Cb 0.00 -0.23 -0.01 0.00 2.00 0.00 0.00 36.73 38.49 1uff h TYR 58 CO 0.00 -0.17 -0.02 0.14 -0.00 0.00 0.00 178.16 178.11 1uff s VAL 59 N -5.61 4.88 -0.14 -2.88 -7.23 -1.26 -1.20 120.40 106.96 1uff s VAL 59 Ca -0.10 0.45 -0.01 0.00 -1.81 0.00 0.00 61.98 60.51 1uff s VAL 59 Cb 0.30 -3.69 0.04 0.00 0.56 0.00 0.00 36.38 33.59 1uff s VAL 59 CO 0.79 -0.31 -0.02 -1.83 -0.31 0.00 0.00 175.10 173.42 1uff s GLU 60 N -3.41 1.07 -0.02 4.82 4.04 -0.91 -4.87 118.70 119.42 1uff s GLU 60 Ca 0.48 -0.30 -0.37 0.00 0.04 0.00 0.00 54.97 54.82 1uff s GLU 60 Cb -0.11 -1.70 -0.16 0.00 0.02 0.00 0.00 34.13 32.18 1uff s GLU 60 CO 0.27 -0.42 1.48 1.17 -1.84 0.00 0.00 175.26 175.92 1uff n LYS 61 N 4.99 1.23 -3.70 -4.83 4.81 -1.26 -2.59 118.16 116.82 1uff n LYS 61 Ca -0.10 0.45 -0.21 0.00 -0.87 0.00 0.00 58.31 57.57 1uff n LYS 61 Cb 0.48 -2.11 -0.01 0.00 0.02 0.00 0.00 35.03 33.41 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 1.49 3.35 0.63 1.64 -1.94 -1.18 -4.91 119.30 118.39 1uff s MET 62 Ca 0.88 -0.72 -0.14 0.00 -1.71 0.00 0.00 55.69 54.01 1uff s MET 62 Cb -0.97 -2.81 -0.02 0.00 2.01 0.00 0.00 34.83 33.04 1uff s MET 62 CO 0.52 0.26 1.05 -1.25 -0.01 0.00 0.00 175.02 175.59 1uff s PRO 63 N -4.12 3.19 -1.40 2.03 0.04 -1.26 -4.91 135.00 128.57 1uff s PRO 63 Ca 0.38 1.07 -0.09 0.00 0.04 0.00 0.00 61.00 62.41 1uff s PRO 63 Cb -0.09 -2.02 -0.09 0.00 0.04 0.00 0.00 34.50 32.34 1uff s PRO 63 CO 0.31 -0.90 2.78 0.43 0.04 0.00 0.00 177.00 179.66 1uff n SER 64 N -2.50 7.73 -3.57 6.66 7.64 -1.26 -4.54 113.62 123.77 1uff n SER 64 Ca 0.08 -2.50 -0.23 0.00 1.01 0.00 0.00 58.87 57.23 1uff n SER 64 Cb 0.53 -1.44 0.03 0.00 -1.01 0.00 0.00 64.21 62.32 1uff n SER 64 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1uff n SER 65 N 3.69 -5.79 -3.66 6.43 7.64 -1.26 -3.06 113.62 117.60 1uff n SER 65 Ca 0.69 -0.80 -0.28 0.00 1.01 0.00 0.00 58.87 59.50 1uff n SER 65 Cb 0.23 -3.45 0.01 0.00 -1.01 0.00 0.00 64.21 59.99 1uff n SER 65 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1uff n GLU 66 N -3.32 -1.67 -1.53 1.43 -0.58 -1.26 -4.53 120.64 109.18 1uff n GLU 66 Ca -0.12 1.02 0.06 0.00 -0.42 0.00 0.00 57.16 57.69 1uff n GLU 66 Cb 0.59 -2.43 -0.03 0.00 -0.57 0.00 0.00 31.44 29.00 1uff n GLU 66 CO 0.00 0.00 0.00 0.09 -0.48 0.00 0.00 177.13 176.74 1uff n ASN 67 N -1.82 -8.24 -4.24 1.62 4.13 -1.17 -5.00 115.26 100.54 1uff n ASN 67 Ca -0.23 1.74 -0.19 0.00 1.68 0.00 0.00 54.58 57.58 1uff n ASN 67 Cb 0.68 -5.04 -0.12 0.00 -1.54 0.00 0.00 39.78 33.77 1uff n ASN 67 CO 0.00 0.00 0.00 -1.83 0.28 0.00 0.00 177.26 175.71 1uff s GLU 68 N -5.06 1.00 -0.52 3.52 1.03 -1.25 -4.91 118.70 112.51 1uff s GLU 68 Ca 0.00 -1.16 -0.22 0.00 0.03 0.00 0.00 54.97 53.62 1uff s GLU 68 Cb 0.00 -1.00 0.05 0.00 -0.80 0.00 0.00 34.13 32.37 1uff s GLU 68 CO 0.00 0.21 0.79 0.21 -1.33 0.00 0.00 175.26 175.14 1uff s LYS 69 N -2.29 3.25 -0.39 -4.83 2.20 -1.26 -4.97 119.74 111.46 1uff s LYS 69 Ca 0.06 -0.50 -0.38 0.00 -0.36 0.00 0.00 55.97 54.79 1uff s LYS 69 Cb -0.07 -4.06 -0.14 0.00 -1.51 0.00 0.00 37.83 32.06 1uff s LYS 69 CO 0.03 -1.33 2.17 0.00 -0.36 0.00 0.00 175.35 175.86 1uff n ALA 70 N 6.84 0.82 -2.71 3.13 0.00 -1.26 -4.90 120.51 122.43 1uff n ALA 70 Ca -0.02 0.02 -0.35 0.00 0.00 0.00 0.00 53.44 53.10 1uff n ALA 70 Cb 0.47 -2.41 -0.09 0.00 0.00 0.00 0.00 19.45 17.42 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 6.86 4.43 -0.55 0.00 0.11 -1.26 -5.07 120.40 124.93 1uff s VAL 71 Ca 1.12 -0.28 -0.01 0.00 -2.93 0.00 0.00 61.98 59.88 1uff s VAL 71 Cb -1.04 -2.90 0.14 0.00 -1.53 0.00 0.00 36.38 31.05 1uff s VAL 71 CO 0.54 0.55 0.34 -0.44 -3.33 0.00 0.00 175.10 172.76 1uff s SER 72 N -1.08 5.08 -0.84 3.54 0.01 -1.26 -5.04 113.70 114.11 1uff s SER 72 Ca 0.15 -2.66 -0.25 0.00 1.31 0.00 0.00 55.95 54.50 1uff s SER 72 Cb -0.11 -1.81 0.00 0.00 0.21 0.00 0.00 66.02 64.31 1uff s SER 72 CO 0.05 -0.39 1.64 -2.16 0.41 0.00 0.00 173.24 172.79 1uff s PRO 73 N 0.22 3.01 0.95 12.44 0.04 -1.26 -4.97 135.00 145.43 1uff s PRO 73 Ca 0.15 -0.33 -0.13 0.00 0.04 0.00 0.00 61.00 60.72 1uff s PRO 73 Cb -0.22 -4.82 0.01 0.00 0.04 0.00 0.00 34.50 29.52 1uff s PRO 73 CO -0.03 -2.64 0.26 1.63 0.04 0.00 0.00 177.00 176.25 1uff n LYS 74 N 9.05 -0.24 -3.03 4.56 4.76 -1.26 -4.93 118.16 127.07 1uff n LYS 74 Ca 0.26 -0.03 -0.38 0.00 -2.87 0.00 0.00 58.31 55.29 1uff n LYS 74 Cb 0.50 -1.75 -0.06 0.00 -1.84 0.00 0.00 35.03 31.88 1uff n LYS 74 CO 0.00 0.00 0.00 0.21 -1.37 0.00 0.00 177.40 176.24 1uff s LYS 75 N -3.40 4.42 0.10 1.97 2.36 -1.26 -5.07 119.74 118.86 1uff s LYS 75 Ca 0.55 1.03 0.09 0.00 -2.55 0.00 0.00 55.97 55.09 1uff s LYS 75 Cb -0.21 -3.07 -0.04 0.00 -1.05 0.00 0.00 37.83 33.46 1uff s LYS 75 CO 0.69 0.48 -0.24 0.00 1.55 0.00 0.00 175.35 177.84 1uff s ALA 76 N -1.34 2.06 0.11 3.13 0.00 -1.26 -5.14 121.76 119.33 1uff s ALA 76 Ca 0.39 -1.32 -0.06 0.00 0.00 0.00 0.00 51.96 50.97 1uff s ALA 76 Cb -0.20 -0.32 -0.06 0.00 0.00 0.00 0.00 23.12 22.54 1uff s ALA 76 CO 0.23 0.45 0.37 -0.48 0.00 0.00 0.00 175.76 176.33 1uff s LEU 77 N -1.85 4.30 0.20 0.00 0.05 -1.26 -5.10 118.68 115.02 1uff s LEU 77 Ca 0.10 0.64 0.08 0.00 0.05 0.00 0.00 54.13 55.00 1uff s LEU 77 Cb -0.10 -3.14 -0.04 0.00 -2.05 0.00 0.00 46.19 40.86 1uff s LEU 77 CO 0.05 0.11 -0.03 -1.48 -0.55 0.00 0.00 176.35 174.44 1uff s LEU 78 N -2.35 3.16 0.75 1.48 2.34 -1.26 -5.13 118.68 117.67 1uff s LEU 78 Ca 0.37 -0.53 -0.11 0.00 0.06 0.00 0.00 54.13 53.92 1uff s LEU 78 Cb -0.13 -1.78 0.04 0.00 -0.56 0.00 0.00 46.19 43.76 1uff s LEU 78 CO 0.22 0.07 1.08 -2.16 -1.06 0.00 0.00 176.35 174.49 1uff s PRO 79 N -3.12 2.50 0.92 1.48 0.04 -1.26 -5.06 135.00 130.50 1uff s PRO 79 Ca 0.28 0.79 -0.16 0.00 0.04 0.00 0.00 61.00 61.95 1uff s PRO 79 Cb -0.08 -1.95 0.22 0.00 0.04 0.00 0.00 34.50 32.73 1uff s PRO 79 CO 0.18 -1.37 1.01 -0.35 0.04 0.00 0.00 177.00 176.52 1uff n PRO 80 N -3.29 -1.93 -4.42 0.56 -0.04 -1.26 -5.09 135.00 119.53 1uff n PRO 80 Ca 0.07 -1.59 -0.21 0.00 -0.04 0.00 0.00 63.50 61.73 1uff n PRO 80 Cb 0.55 -1.25 -0.10 0.00 -0.04 0.00 0.00 33.50 32.65 1uff n PRO 80 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1uff s THR 81 N -3.05 1.96 -0.02 0.52 -1.32 -1.26 -5.15 115.64 107.33 1uff s THR 81 Ca 0.61 -2.25 0.03 0.00 -1.21 0.00 0.00 61.69 58.88 1uff s THR 81 Cb -0.04 -2.26 -0.00 0.00 -1.51 0.00 0.00 72.50 68.69 1uff s THR 81 CO 0.45 -0.44 -0.10 -0.69 -2.21 0.00 0.00 174.62 171.63 1uff s VAL 82 N -2.82 0.85 0.47 5.08 1.01 -1.26 -5.15 120.40 118.58 1uff s VAL 82 Ca 0.27 -0.42 0.02 0.00 0.00 0.00 0.00 61.98 61.85 1uff s VAL 82 Cb -0.01 -0.74 0.01 0.00 0.00 0.00 0.00 36.38 35.65 1uff s VAL 82 CO 0.11 0.25 0.67 -0.44 0.00 0.00 0.00 175.10 175.70 1uff s SER 83 N 0.02 5.66 0.06 3.32 0.01 -1.26 -5.12 113.70 116.39 1uff s SER 83 Ca -0.00 0.08 0.01 0.00 1.31 0.00 0.00 55.95 57.35 1uff s SER 83 Cb -0.07 -1.22 -0.03 0.00 0.21 0.00 0.00 66.02 64.90 1uff s SER 83 CO 0.00 -0.82 -0.05 -0.22 0.41 0.00 0.00 173.24 172.56 1uff s LEU 84 N -4.56 2.42 1.12 2.44 0.20 -1.26 -5.15 118.68 113.89 1uff s LEU 84 Ca 0.51 -0.84 -0.13 0.00 0.69 0.00 0.00 54.13 54.36 1uff s LEU 84 Cb -0.10 0.00 0.26 0.00 -0.43 0.00 0.00 46.19 45.92 1uff s LEU 84 CO 0.37 -0.43 1.05 -0.94 -0.29 0.00 0.00 176.35 176.11 1uff s SER 85 N -2.50 1.39 0.28 3.68 1.04 -1.26 -5.06 113.70 111.27 1uff s SER 85 Ca 0.02 1.39 -0.01 0.00 0.48 0.00 0.00 55.95 57.84 1uff s SER 85 Cb 0.01 -2.15 0.00 0.00 0.10 0.00 0.00 66.02 63.99 1uff s SER 85 CO -0.05 -3.93 0.37 0.00 0.98 0.00 0.00 173.24 170.62 1uff n ALA 86 N -4.72 -0.18 -0.30 5.32 0.00 -1.26 -5.13 120.51 114.23 1uff n ALA 86 Ca 0.03 -1.30 0.01 0.00 0.00 0.00 0.00 53.44 52.18 1uff n ALA 86 Cb 0.55 1.05 -0.00 0.00 0.00 0.00 0.00 19.45 21.05 1uff n ALA 86 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 1uff n THR 87 N -0.46 0.00 -3.83 0.00 5.66 -1.26 -5.01 114.28 109.39 1uff n THR 87 Ca 0.01 0.00 0.03 0.00 -3.05 0.00 0.00 64.05 61.04 1uff n THR 87 Cb 0.46 -0.02 0.01 0.00 -1.55 0.00 0.00 70.33 69.23 1uff n THR 87 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 1uff s SER 88 N -3.85 -0.01 -0.44 1.09 1.04 -1.26 -5.12 113.70 105.15 1uff s SER 88 Ca 0.00 -0.11 -0.07 0.00 0.48 0.00 0.00 55.95 56.25 1uff s SER 88 Cb 0.00 0.09 0.11 0.00 0.10 0.00 0.00 66.02 66.33 1uff s SER 88 CO 0.00 -0.18 0.28 -0.83 0.98 0.00 0.00 173.24 173.49 1uff s GLY 89 N -3.49 2.01 1.02 7.32 0.00 -1.26 -5.08 107.32 107.84 1uff s GLY 89 Ca 0.24 -2.51 -0.17 0.00 0.00 0.00 0.00 44.72 42.28 1uff s GLY 89 CO -0.03 1.07 1.12 -1.55 0.00 0.00 0.00 173.10 173.71 1uff n PRO 90 N 4.79 -2.07 -4.35 2.90 -0.04 -1.26 -5.10 135.00 129.87 1uff n PRO 90 Ca -0.06 -1.76 -0.19 0.00 -0.04 0.00 0.00 63.50 61.45 1uff n PRO 90 Cb 0.41 -1.39 -0.09 0.00 -0.04 0.00 0.00 33.50 32.39 1uff n PRO 90 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1uff s SER 91 N -4.88 1.60 -0.45 3.54 1.04 -1.26 -5.12 113.70 108.17 1uff s SER 91 Ca 0.68 -1.55 0.06 0.00 0.48 0.00 0.00 55.95 55.61 1uff s SER 91 Cb -0.04 0.37 0.21 0.00 0.10 0.00 0.00 66.02 66.66 1uff s SER 91 CO 0.50 -0.88 0.62 -0.24 0.98 0.00 0.00 173.24 174.22 1uff n SER 92 N -0.93 -1.74 0.00 7.02 2.88 -1.26 -5.34 113.62 114.25 1uff n SER 92 Ca 0.01 -2.82 0.00 0.00 -1.33 0.00 0.00 58.87 54.73 1uff n SER 92 Cb 0.65 0.64 0.00 0.00 -0.75 0.00 0.00 64.21 64.75 1uff n SER 92 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42