#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 -2.39 -3.33 1.61 7.64 -1.26 -5.07 113.62 110.82 1uff n SER 2 Ca 0.00 0.63 -0.17 0.00 1.01 0.00 0.00 58.87 60.34 1uff n SER 2 Cb 0.00 2.40 -0.07 0.00 -1.01 0.00 0.00 64.21 65.53 1uff n SER 2 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1uff s SER 3 N -1.77 0.97 0.00 6.43 1.04 -1.26 -4.96 113.70 114.15 1uff s SER 3 Ca 0.00 -1.70 0.00 0.00 0.48 0.00 0.00 55.95 54.73 1uff s SER 3 Cb 0.00 0.59 0.00 0.00 0.10 0.00 0.00 66.02 66.71 1uff s SER 3 CO 0.00 -0.24 0.00 0.61 0.98 0.00 0.00 173.24 174.59 1uff n GLY 4 N 4.05 -0.70 3.21 7.32 0.00 -1.26 -5.16 105.19 112.65 1uff n GLY 4 Ca 0.13 0.26 -0.16 0.00 0.00 0.00 0.00 46.02 46.25 1uff n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1uff s SER 5 N 0.00 1.74 0.29 1.61 0.15 -1.26 -3.26 113.70 112.96 1uff s SER 5 Ca 0.00 -0.79 0.08 0.00 0.70 0.00 0.00 55.95 55.93 1uff s SER 5 Cb 0.00 -0.03 -0.06 0.00 -1.71 0.00 0.00 66.02 64.22 1uff s SER 5 CO 0.00 -0.19 -0.08 -0.44 1.20 0.00 0.00 173.24 173.73 1uff s SER 6 N -2.38 2.98 -0.41 5.45 0.01 0.16 -4.90 113.70 114.61 1uff s SER 6 Ca 0.06 -1.17 0.02 0.00 1.31 0.00 0.00 55.95 56.17 1uff s SER 6 Cb -0.05 -0.21 0.12 0.00 0.21 0.00 0.00 66.02 66.10 1uff s SER 6 CO 0.02 -0.28 0.17 -0.83 0.41 0.00 0.00 173.24 172.73 1uff s GLY 7 N -3.47 1.77 0.65 3.44 0.00 -1.26 -1.60 107.32 106.85 1uff s GLY 7 Ca 0.30 -2.54 -0.04 0.00 0.00 0.00 0.00 44.72 42.43 1uff s GLY 7 CO 0.13 1.31 0.94 -0.19 0.00 0.00 0.00 173.10 175.29 1uff s TYR 8 N 0.59 2.91 -0.17 1.90 1.51 -0.17 -3.49 117.35 120.43 1uff s TYR 8 Ca 0.14 0.31 -0.00 0.00 -1.01 0.00 0.00 57.07 56.51 1uff s TYR 8 Cb -0.22 -3.04 0.04 0.00 -0.11 0.00 0.00 41.96 38.63 1uff s TYR 8 CO -0.07 -1.22 -0.06 0.50 -1.11 0.00 0.00 175.55 173.59 1uff s ARG 9 N -5.09 1.49 -0.13 -0.62 3.52 0.81 0.14 118.95 119.07 1uff s ARG 9 Ca 0.59 -0.58 -0.35 0.00 -0.13 0.00 0.00 55.73 55.26 1uff s ARG 9 Cb -0.11 -2.09 -0.12 0.00 -1.56 0.00 0.00 34.95 31.07 1uff s ARG 9 CO 0.43 -0.45 1.88 0.00 -0.81 0.00 0.00 175.30 176.34 1uff n ALA 10 N 4.85 0.72 -0.00 6.12 0.00 -1.02 -1.81 120.51 129.36 1uff n ALA 10 Ca -0.12 0.28 -0.17 0.00 0.00 0.00 0.00 53.44 53.43 1uff n ALA 10 Cb 0.47 -2.46 -0.13 0.00 0.00 0.00 0.00 19.45 17.33 1uff n ALA 10 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1uff h LEU 11 N 9.06 0.34 -8.69 0.00 3.38 -1.80 -2.69 115.31 114.91 1uff h LEU 11 Ca -0.48 -0.86 -0.47 0.00 0.09 0.00 0.00 57.88 56.16 1uff h LEU 11 Cb 1.28 -0.11 -0.19 0.00 0.09 0.00 0.00 40.66 41.74 1uff h LEU 11 CO 0.95 1.17 -0.78 -0.31 0.09 0.00 0.00 178.44 179.57 1uff s TYR 12 N -2.79 1.60 -0.54 1.13 2.02 -1.25 -4.69 117.35 112.83 1uff s TYR 12 Ca -0.15 -0.50 -0.28 0.00 -0.37 0.00 0.00 57.07 55.77 1uff s TYR 12 Cb 0.01 -0.83 0.01 0.00 -0.40 0.00 0.00 41.96 40.75 1uff s TYR 12 CO 0.78 0.22 1.48 -1.25 -1.57 0.00 0.00 175.55 175.21 1uff s PRO 13 N -2.60 3.26 -0.17 -1.71 0.04 -1.26 -4.12 135.00 128.44 1uff s PRO 13 Ca 0.11 0.57 -0.01 0.00 0.04 0.00 0.00 61.00 61.71 1uff s PRO 13 Cb -0.06 -4.15 -0.01 0.00 0.04 0.00 0.00 34.50 30.33 1uff s PRO 13 CO 0.04 -1.98 -0.12 0.12 0.04 0.00 0.00 177.00 175.10 1uff s PHE 14 N 6.35 2.83 0.20 0.56 2.19 -0.78 -4.95 117.98 124.39 1uff s PHE 14 Ca 0.56 -0.95 0.03 0.00 0.33 0.00 0.00 56.93 56.90 1uff s PHE 14 Cb -0.12 -1.93 -0.03 0.00 -1.31 0.00 0.00 43.02 39.63 1uff s PHE 14 CO 0.26 -0.44 0.34 -1.21 1.83 0.00 0.00 175.22 175.99 1uff s GLU 15 N 0.88 3.45 -1.08 10.12 2.02 -1.26 -2.17 118.70 130.66 1uff s GLU 15 Ca -0.03 -0.64 -0.21 0.00 0.02 0.00 0.00 54.97 54.10 1uff s GLU 15 Cb -0.15 -2.91 0.06 0.00 0.10 0.00 0.00 34.13 31.23 1uff s GLU 15 CO -0.00 0.46 1.50 0.00 0.02 0.00 0.00 175.26 177.23 1uff s ALA 16 N -1.88 2.91 0.38 5.21 0.00 -1.25 -4.81 121.76 122.31 1uff s ALA 16 Ca 0.35 -2.46 0.21 0.00 0.00 0.00 0.00 51.96 50.06 1uff s ALA 16 Cb -0.10 -4.53 1.23 0.00 0.00 0.00 0.00 23.12 19.72 1uff s ALA 16 CO 0.29 -3.50 1.65 -0.09 0.00 0.00 0.00 175.76 174.12 1uff h ARG 17 N 9.18 0.21 0.00 0.00 2.43 -1.93 -3.45 114.38 120.82 1uff h ARG 17 Ca 0.26 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.42 1uff h ARG 17 Cb 0.98 -0.05 0.00 0.00 -0.42 0.00 0.00 29.97 30.48 1uff h ARG 17 CO 1.42 0.14 0.00 -1.71 -1.51 0.00 0.00 179.97 178.31 1uff n ASN 18 N -4.91 0.00 -0.64 -3.80 2.85 -1.26 -5.14 115.26 102.37 1uff n ASN 18 Ca 0.33 -0.31 0.01 0.00 -0.11 0.00 0.00 54.58 54.51 1uff n ASN 18 Cb 1.15 0.00 -0.00 0.00 1.24 0.00 0.00 39.78 42.17 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 -1.76 -1.21 1.20 8.25 -1.26 -3.01 115.22 117.43 1uff n HIS 19 Ca 0.00 0.12 -0.19 0.00 -0.26 0.00 0.00 57.72 57.39 1uff n HIS 19 Cb 0.00 -0.05 -0.10 0.00 1.12 0.00 0.00 29.99 30.95 1uff n HIS 19 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 1uff n ASP 20 N -3.50 5.88 -4.88 0.41 2.03 -1.26 -4.92 116.55 110.31 1uff n ASP 20 Ca 0.00 -2.85 -0.29 0.00 0.52 0.00 0.00 54.79 52.17 1uff n ASP 20 Cb 0.04 -1.31 -0.02 0.00 -0.72 0.00 0.00 41.12 39.12 1uff n ASP 20 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 1uff s GLU 21 N -0.45 3.69 0.25 -0.67 8.01 -1.16 -2.50 118.70 125.87 1uff s GLU 21 Ca 0.59 0.42 -0.08 0.00 0.01 0.00 0.00 54.97 55.92 1uff s GLU 21 Cb 0.34 -2.35 -0.06 0.00 -4.31 0.00 0.00 34.13 27.74 1uff s GLU 21 CO -0.11 -0.15 0.55 1.41 0.01 0.00 0.00 175.26 176.97 1uff s MET 22 N -4.28 3.73 -0.06 1.61 1.75 -1.22 -4.61 119.30 116.23 1uff s MET 22 Ca 0.51 0.17 0.04 0.00 -1.25 0.00 0.00 55.69 55.16 1uff s MET 22 Cb -0.10 -2.65 0.00 0.00 2.84 0.00 0.00 34.83 34.92 1uff s MET 22 CO 0.38 0.28 -0.18 -1.54 -0.65 0.00 0.00 175.02 173.31 1uff s SER 23 N -2.65 2.32 0.07 1.11 1.04 -1.26 -3.79 113.70 110.54 1uff s SER 23 Ca 0.46 -0.39 -0.26 0.00 0.48 0.00 0.00 55.95 56.24 1uff s SER 23 Cb -0.11 -0.81 0.08 0.00 0.10 0.00 0.00 66.02 65.28 1uff s SER 23 CO 0.25 0.14 0.72 0.72 0.98 0.00 0.00 173.24 176.05 1uff s PHE 24 N 0.21 -0.48 0.12 5.02 -0.12 -0.92 -4.88 117.98 116.93 1uff s PHE 24 Ca -0.09 0.38 0.09 0.00 -0.05 0.00 0.00 56.93 57.25 1uff s PHE 24 Cb -0.14 0.53 -0.04 0.00 -0.63 0.00 0.00 43.02 42.75 1uff s PHE 24 CO 0.04 -0.70 -0.16 -0.80 -0.05 0.00 0.00 175.22 173.54 1uff s ASN 25 N -2.44 3.98 0.95 1.98 0.01 -1.26 -1.86 114.94 116.30 1uff s ASN 25 Ca 0.01 -0.53 -0.13 0.00 -0.71 0.00 0.00 52.86 51.49 1uff s ASN 25 Cb -0.01 -0.60 0.01 0.00 0.41 0.00 0.00 41.25 41.06 1uff s ASN 25 CO -0.09 0.17 0.25 -0.24 -1.51 0.00 0.00 177.10 175.69 1uff n SER 26 N 0.74 -2.58 -1.12 -1.22 2.88 -1.26 -2.93 113.62 108.13 1uff n SER 26 Ca -0.15 0.32 -0.11 0.00 -1.33 0.00 0.00 58.87 57.60 1uff n SER 26 Cb 0.53 -1.15 -0.02 0.00 -0.75 0.00 0.00 64.21 62.82 1uff n SER 26 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1uff n GLY 27 N 1.76 0.35 2.83 0.46 0.00 -1.01 -4.96 105.19 104.62 1uff n GLY 27 Ca 0.06 -0.46 -0.24 0.00 0.00 0.00 0.00 46.02 45.38 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 -2.63 1.68 0.33 1.61 1.01 -1.15 -5.01 116.67 112.51 1uff s ASP 28 Ca 0.00 -0.15 -0.29 0.00 0.71 0.00 0.00 52.55 52.82 1uff s ASP 28 Cb 0.00 -0.56 -0.11 0.00 1.01 0.00 0.00 42.92 43.26 1uff s ASP 28 CO 0.00 -0.15 1.45 -0.63 0.21 0.00 0.00 175.17 176.05 1uff s ILE 29 N 1.74 2.35 -0.30 0.77 -1.09 -1.26 -2.44 121.20 120.97 1uff s ILE 29 Ca 0.03 0.33 0.00 0.00 -2.23 0.00 0.00 60.65 58.77 1uff s ILE 29 Cb -0.13 -3.21 0.06 0.00 -1.58 0.00 0.00 42.46 37.61 1uff s ILE 29 CO -0.05 0.07 -0.02 -0.63 -1.23 0.00 0.00 174.94 173.08 1uff s ILE 30 N -0.73 2.69 -0.90 2.92 -1.09 0.37 -4.88 121.20 119.58 1uff s ILE 30 Ca 0.55 -1.60 -0.23 0.00 -2.23 0.00 0.00 60.65 57.14 1uff s ILE 30 Cb -0.44 -2.62 -0.14 0.00 -1.58 0.00 0.00 42.46 37.68 1uff s ILE 30 CO 0.54 -0.17 1.92 0.00 -1.23 0.00 0.00 174.94 176.00 1uff n GLN 31 N 4.53 1.48 -2.27 2.79 3.00 -1.14 -1.00 117.38 124.77 1uff n GLN 31 Ca -0.11 -2.05 -0.41 0.00 -0.01 0.00 0.00 57.00 54.42 1uff n GLN 31 Cb 0.43 -3.21 -0.03 0.00 0.00 0.00 0.00 30.24 27.42 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 7.41 3.06 -0.45 5.09 1.01 -0.63 -1.17 120.40 134.72 1uff s VAL 32 Ca 0.62 1.06 -0.14 0.00 0.00 0.00 0.00 61.98 63.52 1uff s VAL 32 Cb 0.09 -3.67 0.07 0.00 0.00 0.00 0.00 36.38 32.86 1uff s VAL 32 CO 0.13 0.25 0.36 -0.62 0.00 0.00 0.00 175.10 175.22 1uff s ASP 33 N -0.61 6.05 -0.36 3.32 -1.08 -0.87 -0.66 116.67 122.45 1uff s ASP 33 Ca 0.47 -1.31 -0.06 0.00 -0.52 0.00 0.00 52.55 51.14 1uff s ASP 33 Cb -0.36 -2.14 -0.14 0.00 -1.46 0.00 0.00 42.92 38.81 1uff s ASP 33 CO 0.47 -0.60 3.27 -0.62 0.52 0.00 0.00 175.17 178.21 1uff n GLU 34 N 5.14 2.42 0.00 4.34 1.02 -1.20 -3.47 120.64 128.89 1uff n GLU 34 Ca -0.12 -1.61 0.00 0.00 -0.02 0.00 0.00 57.16 55.41 1uff n GLU 34 Cb 0.44 -2.15 0.00 0.00 -0.02 0.00 0.00 31.44 29.71 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 2.13 0.00 -1.91 3.49 5.02 -1.26 -4.88 118.16 120.76 1uff n LYS 35 Ca 0.49 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 56.37 1uff n LYS 35 Cb 0.72 -0.10 -0.03 0.00 -0.02 0.00 0.00 35.03 35.60 1uff n LYS 35 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1uff s THR 36 N -1.74 2.48 0.10 -0.18 2.01 -1.23 -5.01 115.64 112.07 1uff s THR 36 Ca 0.00 0.37 0.10 0.00 0.31 0.00 0.00 61.69 62.47 1uff s THR 36 Cb 0.00 -3.24 -0.04 0.00 0.01 0.00 0.00 72.50 69.24 1uff s THR 36 CO 0.00 0.04 -0.24 -0.69 -0.69 0.00 0.00 174.62 173.04 1uff s VAL 37 N 0.57 2.39 0.00 3.82 1.01 -1.26 -4.82 120.40 122.12 1uff s VAL 37 Ca 0.66 -1.56 0.00 0.00 0.00 0.00 0.00 61.98 61.07 1uff s VAL 37 Cb -0.44 -2.03 0.00 0.00 0.00 0.00 0.00 36.38 33.91 1uff s VAL 37 CO 0.38 0.19 0.00 0.61 0.00 0.00 0.00 175.10 176.28 1uff n GLY 38 N 1.17 -0.65 3.81 4.51 0.00 -1.26 -5.14 105.19 107.63 1uff n GLY 38 Ca -0.17 0.58 -0.30 0.00 0.00 0.00 0.00 46.02 46.13 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 1.10 2.31 0.00 1.61 0.41 -1.26 -5.05 118.70 117.82 1uff s GLU 39 Ca 0.00 0.70 0.00 0.00 -0.41 0.00 0.00 54.97 55.26 1uff s GLU 39 Cb 0.00 -1.94 0.00 0.00 -1.78 0.00 0.00 34.13 30.41 1uff s GLU 39 CO 0.00 -1.48 0.10 -0.35 -0.49 0.00 0.00 175.26 173.05 1uff n PRO 40 N -3.35 0.00 -1.08 0.39 -0.04 -1.26 -4.21 135.00 125.45 1uff n PRO 40 Ca 0.07 0.00 -0.24 0.00 -0.04 0.00 0.00 63.50 63.29 1uff n PRO 40 Cb 0.56 -0.54 -0.09 0.00 -0.04 0.00 0.00 33.50 33.39 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 1.83 3.50 3.15 0.55 0.00 -1.26 -4.78 105.19 108.18 1uff n GLY 41 Ca 0.00 -1.27 -0.11 0.00 0.00 0.00 0.00 46.02 44.64 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 1.78 0.07 -0.07 1.61 0.52 -1.26 -4.35 118.94 117.24 1uff s TRP 42 Ca 0.64 -0.26 0.00 0.00 0.02 0.00 0.00 56.10 56.50 1uff s TRP 42 Cb 0.23 -0.05 0.02 0.00 -1.15 0.00 0.00 33.47 32.52 1uff s TRP 42 CO -0.03 -0.37 -0.05 -0.51 0.02 0.00 0.00 176.95 176.01 1uff s LEU 43 N -1.87 1.08 -0.20 2.99 1.43 0.32 -4.79 118.68 117.65 1uff s LEU 43 Ca -0.08 -0.18 -0.14 0.00 -1.03 0.00 0.00 54.13 52.70 1uff s LEU 43 Cb -0.03 -0.59 -0.04 0.00 0.03 0.00 0.00 46.19 45.56 1uff s LEU 43 CO -0.02 -0.11 0.31 -0.47 0.23 0.00 0.00 176.35 176.29 1uff s TYR 44 N 1.44 3.38 0.19 0.29 5.04 -1.26 -0.78 117.35 125.65 1uff s TYR 44 Ca -0.02 0.51 0.04 0.00 -2.44 0.00 0.00 57.07 55.16 1uff s TYR 44 Cb -0.13 -2.41 -0.02 0.00 0.35 0.00 0.00 41.96 39.75 1uff s TYR 44 CO -0.03 0.08 0.16 0.41 -1.34 0.00 0.00 175.55 174.83 1uff n GLY 45 N 3.86 3.38 2.78 8.97 0.00 -1.21 -2.06 105.19 120.91 1uff n GLY 45 Ca -0.11 -1.79 -0.26 0.00 0.00 0.00 0.00 46.02 43.86 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 -2.33 2.35 0.44 1.61 0.01 -0.32 -3.79 113.70 111.67 1uff s SER 46 Ca 0.23 -0.48 0.05 0.00 1.31 0.00 0.00 55.95 57.06 1uff s SER 46 Cb 0.01 -0.60 -0.06 0.00 0.21 0.00 0.00 66.02 65.58 1uff s SER 46 CO 0.16 -0.23 0.02 0.12 0.41 0.00 0.00 173.24 173.72 1uff s PHE 47 N 1.86 2.33 -0.42 2.43 5.36 0.39 -2.88 117.98 127.05 1uff s PHE 47 Ca 0.02 -0.75 -0.32 0.00 -0.96 0.00 0.00 56.93 54.92 1uff s PHE 47 Cb -0.15 -1.74 -0.15 0.00 -0.34 0.00 0.00 43.02 40.64 1uff s PHE 47 CO -0.07 0.37 1.66 1.04 -1.46 0.00 0.00 175.22 176.75 1uff n GLN 48 N -1.07 0.00 -2.71 10.12 6.02 -1.26 0.19 117.38 128.66 1uff n GLN 48 Ca -0.09 0.00 -0.12 0.00 -0.01 0.00 0.00 57.00 56.79 1uff n GLN 48 Cb 0.67 -1.13 -0.02 0.00 1.02 0.00 0.00 30.24 30.78 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 5.56 -0.37 2.71 1.08 0.00 -1.26 -4.83 105.19 108.08 1uff n GLY 49 Ca 0.42 0.02 -0.25 0.00 0.00 0.00 0.00 46.02 46.21 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 -2.00 2.15 -0.19 1.61 0.01 0.50 -5.08 114.94 111.94 1uff s ASN 50 Ca 0.23 -0.44 -0.03 0.00 -0.71 0.00 0.00 52.86 51.91 1uff s ASN 50 Cb -0.13 -0.41 0.06 0.00 0.41 0.00 0.00 41.25 41.18 1uff s ASN 50 CO 0.28 -0.28 0.04 -0.36 -1.51 0.00 0.00 177.10 175.27 1uff s PHE 51 N 2.00 0.95 0.00 2.20 0.08 -1.26 0.15 117.98 122.10 1uff s PHE 51 Ca 0.02 -0.82 0.00 0.00 0.12 0.00 0.00 56.93 56.26 1uff s PHE 51 Cb -0.15 -1.00 0.00 0.00 -0.57 0.00 0.00 43.02 41.30 1uff s PHE 51 CO -0.07 -0.60 0.00 0.41 -0.10 0.00 0.00 175.22 174.86 1uff n GLY 52 N 5.07 1.98 3.63 4.36 0.00 -1.25 -4.80 105.19 114.18 1uff n GLY 52 Ca -0.09 -1.00 -0.36 0.00 0.00 0.00 0.00 46.02 44.57 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 -8.84 3.27 0.28 1.61 0.52 -1.04 -3.32 118.94 111.42 1uff s TRP 53 Ca 0.00 0.13 0.11 0.00 0.02 0.00 0.00 56.10 56.36 1uff s TRP 53 Cb 0.00 -2.24 -0.05 0.00 -1.15 0.00 0.00 33.47 30.03 1uff s TRP 53 CO 0.00 0.02 -0.18 -0.59 0.02 0.00 0.00 176.95 176.22 1uff s PHE 54 N 1.05 2.23 0.08 -1.98 -0.12 0.04 -3.44 117.98 115.84 1uff s PHE 54 Ca 0.07 -0.39 -0.30 0.00 -0.05 0.00 0.00 56.93 56.26 1uff s PHE 54 Cb -0.14 -1.02 -0.06 0.00 -0.63 0.00 0.00 43.02 41.18 1uff s PHE 54 CO 0.04 0.65 1.16 -1.25 -0.05 0.00 0.00 175.22 175.77 1uff s PRO 55 N -3.54 4.48 0.55 1.99 0.04 -1.26 0.12 135.00 137.37 1uff s PRO 55 Ca 0.29 1.72 0.31 0.00 0.04 0.00 0.00 61.00 63.37 1uff s PRO 55 Cb -0.03 -3.34 1.56 0.00 0.04 0.00 0.00 34.50 32.72 1uff s PRO 55 CO 0.14 -0.17 2.09 0.00 0.04 0.00 0.00 177.00 179.10 1uff n ASN 57 N -3.41 6.72 0.00 0.00 6.94 -1.26 -3.48 115.26 120.78 1uff n ASN 57 Ca -0.01 -2.80 0.00 0.00 -0.02 0.00 0.00 54.58 51.75 1uff n ASN 57 Cb 0.24 -1.39 0.00 0.00 -2.36 0.00 0.00 39.78 36.27 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 2.15 -0.79 -2.87 -2.53 4.02 -1.14 -5.10 117.16 110.89 1uff n TYR 58 Ca 0.55 0.00 -0.29 0.00 -0.01 0.00 0.00 57.90 58.15 1uff n TYR 58 Cb 0.58 0.16 -0.02 0.00 -0.02 0.00 0.00 39.34 40.03 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 -1.32 4.88 -0.08 -0.72 -7.23 -1.23 -2.36 120.40 112.34 1uff s VAL 59 Ca 0.00 0.35 0.03 0.00 -1.81 0.00 0.00 61.98 60.55 1uff s VAL 59 Cb 0.00 -3.78 0.01 0.00 0.56 0.00 0.00 36.38 33.16 1uff s VAL 59 CO 0.00 -0.60 -0.18 -0.70 -0.31 0.00 0.00 175.10 173.31 1uff s GLU 60 N -4.12 2.36 -0.21 4.82 2.12 -0.75 -4.87 118.70 118.04 1uff s GLU 60 Ca 0.48 -0.65 -0.29 0.00 0.36 0.00 0.00 54.97 54.88 1uff s GLU 60 Cb -0.10 -1.84 -0.03 0.00 0.26 0.00 0.00 34.13 32.42 1uff s GLU 60 CO 0.36 0.11 1.60 0.21 -0.54 0.00 0.00 175.26 177.00 1uff s LYS 61 N 0.48 3.82 0.30 4.30 2.20 -1.26 -0.13 119.74 129.45 1uff s LYS 61 Ca -0.16 1.67 0.03 0.00 -0.36 0.00 0.00 55.97 57.15 1uff s LYS 61 Cb -0.17 -4.02 -0.03 0.00 -1.51 0.00 0.00 37.83 32.10 1uff s LYS 61 CO 0.06 -1.26 0.47 -1.64 -0.36 0.00 0.00 175.35 172.62 1uff s MET 62 N 4.61 3.45 0.24 4.03 -1.94 -1.23 -4.94 119.30 123.53 1uff s MET 62 Ca 0.71 -0.54 -0.30 0.00 -1.71 0.00 0.00 55.69 53.85 1uff s MET 62 Cb -0.25 -2.76 -0.09 0.00 2.01 0.00 0.00 34.83 33.74 1uff s MET 62 CO 0.29 0.26 1.09 -1.25 -0.01 0.00 0.00 175.02 175.40 1uff s PRO 63 N -4.17 4.64 -0.78 2.03 0.04 -1.26 -4.80 135.00 130.69 1uff s PRO 63 Ca 0.38 1.76 -0.16 0.00 0.04 0.00 0.00 61.00 63.02 1uff s PRO 63 Cb -0.09 -3.22 0.18 0.00 0.04 0.00 0.00 34.50 31.40 1uff s PRO 63 CO 0.33 0.18 0.79 0.45 0.04 0.00 0.00 177.00 178.79 1uff s SER 64 N -0.62 6.60 -0.44 6.66 0.15 -1.26 -4.92 113.70 119.87 1uff s SER 64 Ca 0.46 -2.32 0.04 0.00 0.70 0.00 0.00 55.95 54.83 1uff s SER 64 Cb -0.31 -2.25 0.17 0.00 -1.71 0.00 0.00 66.02 61.92 1uff s SER 64 CO 0.38 -0.76 0.35 -0.94 1.20 0.00 0.00 173.24 173.48 1uff s SER 65 N 2.77 1.82 -1.18 5.45 1.04 -1.26 -5.04 113.70 117.30 1uff s SER 65 Ca 0.18 -3.13 -0.12 0.00 0.48 0.00 0.00 55.95 53.36 1uff s SER 65 Cb -0.13 -0.57 0.21 0.00 0.10 0.00 0.00 66.02 65.63 1uff s SER 65 CO -0.06 -0.16 1.34 -0.62 0.98 0.00 0.00 173.24 174.71 1uff n GLU 66 N 2.77 3.46 -1.37 4.02 -0.58 -1.26 -4.95 120.64 122.74 1uff n GLU 66 Ca 0.28 -4.08 0.17 0.00 -0.42 0.00 0.00 57.16 53.12 1uff n GLU 66 Cb 0.46 -2.85 -0.06 0.00 -0.57 0.00 0.00 31.44 28.42 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 4.43 -7.89 -4.93 1.62 3.02 -1.26 -4.91 115.26 105.34 1uff n ASN 67 Ca 0.32 0.95 -0.21 0.00 -0.03 0.00 0.00 54.58 55.61 1uff n ASN 67 Cb 0.41 -4.43 0.05 0.00 -0.61 0.00 0.00 39.78 35.20 1uff n ASN 67 CO 0.00 0.00 0.00 -0.70 -2.62 0.00 0.00 177.26 173.94 1uff s GLU 68 N -3.29 2.40 0.10 3.52 2.56 -1.26 -5.11 118.70 117.63 1uff s GLU 68 Ca 0.00 -1.04 0.02 0.00 0.00 0.00 0.00 54.97 53.95 1uff s GLU 68 Cb 0.00 -2.53 -0.04 0.00 2.00 0.00 0.00 34.13 33.56 1uff s GLU 68 CO 0.00 -0.78 0.16 -1.59 -0.56 0.00 0.00 175.26 172.48 1uff s LYS 69 N -4.74 3.13 0.19 4.30 -2.85 -1.26 -5.12 119.74 113.39 1uff s LYS 69 Ca 0.59 -0.63 0.08 0.00 -1.00 0.00 0.00 55.97 55.01 1uff s LYS 69 Cb -0.09 -2.84 -0.04 0.00 -2.06 0.00 0.00 37.83 32.80 1uff s LYS 69 CO 0.38 0.56 -0.00 0.00 0.10 0.00 0.00 175.35 176.39 1uff s ALA 70 N -1.53 3.19 0.00 0.59 0.00 -1.26 -5.06 121.76 117.70 1uff s ALA 70 Ca 0.32 -1.40 -0.36 0.00 0.00 0.00 0.00 51.96 50.52 1uff s ALA 70 Cb -0.12 -0.96 -0.14 0.00 0.00 0.00 0.00 23.12 21.90 1uff s ALA 70 CO 0.25 0.45 1.62 1.55 0.00 0.00 0.00 175.76 179.63 1uff n VAL 71 N -0.22 0.19 -2.49 0.00 3.14 -1.26 -4.88 118.33 112.81 1uff n VAL 71 Ca -0.09 -0.03 -0.42 0.00 -2.96 0.00 0.00 64.34 60.83 1uff n VAL 71 Cb 0.56 -1.37 -0.03 0.00 -1.06 0.00 0.00 33.84 31.94 1uff n VAL 71 CO 0.00 0.00 0.00 -0.55 -6.46 0.00 0.00 176.83 169.82 1uff s SER 72 N 2.01 7.07 -0.53 6.55 0.15 -1.26 -4.96 113.70 122.73 1uff s SER 72 Ca 0.87 1.76 -0.28 0.00 0.70 0.00 0.00 55.95 59.00 1uff s SER 72 Cb -0.82 -2.56 0.01 0.00 -1.71 0.00 0.00 66.02 60.94 1uff s SER 72 CO 0.48 -0.58 1.48 -2.16 1.20 0.00 0.00 173.24 173.66 1uff s PRO 73 N 2.31 3.27 0.61 5.44 0.04 -1.26 -4.99 135.00 140.42 1uff s PRO 73 Ca 0.54 0.59 -0.08 0.00 0.04 0.00 0.00 61.00 62.09 1uff s PRO 73 Cb -0.23 -4.14 -0.00 0.00 0.04 0.00 0.00 34.50 30.16 1uff s PRO 73 CO 0.20 -1.96 0.95 -1.59 0.04 0.00 0.00 177.00 174.64 1uff s LYS 74 N 5.59 3.05 -0.29 4.56 0.00 -1.26 -5.09 119.74 126.31 1uff s LYS 74 Ca 0.56 0.21 -0.16 0.00 0.00 0.00 0.00 55.97 56.59 1uff s LYS 74 Cb -0.12 -2.20 0.12 0.00 0.00 0.00 0.00 37.83 35.62 1uff s LYS 74 CO 0.26 -0.71 0.85 0.21 0.00 0.00 0.00 175.35 175.97 1uff s LYS 75 N -5.07 0.52 0.20 1.78 2.20 -1.26 -5.18 119.74 112.93 1uff s LYS 75 Ca 0.54 0.90 -0.03 0.00 -0.36 0.00 0.00 55.97 57.02 1uff s LYS 75 Cb -0.11 0.11 -0.03 0.00 -1.51 0.00 0.00 37.83 36.29 1uff s LYS 75 CO 0.48 -0.11 0.18 0.00 -0.36 0.00 0.00 175.35 175.53 1uff s ALA 76 N 1.48 0.87 -0.29 3.13 0.00 -1.26 -5.16 121.76 120.52 1uff s ALA 76 Ca -0.09 -1.51 -0.14 0.00 0.00 0.00 0.00 51.96 50.21 1uff s ALA 76 Cb -0.04 1.24 0.13 0.00 0.00 0.00 0.00 23.12 24.46 1uff s ALA 76 CO -0.17 -0.62 0.84 -1.17 0.00 0.00 0.00 175.76 174.64 1uff s LEU 77 N -3.11 -0.78 0.11 0.00 2.96 -1.26 -5.14 118.68 111.46 1uff s LEU 77 Ca 0.33 1.15 -0.31 0.00 -0.22 0.00 0.00 54.13 55.09 1uff s LEU 77 Cb 0.06 2.00 -0.09 0.00 0.50 0.00 0.00 46.19 48.66 1uff s LEU 77 CO 0.10 -0.17 1.53 -0.76 -1.32 0.00 0.00 176.35 175.72 1uff s LEU 78 N 2.11 4.36 0.54 -0.68 1.02 -1.26 -4.98 118.68 119.79 1uff s LEU 78 Ca -0.07 2.46 -0.18 0.00 0.02 0.00 0.00 54.13 56.36 1uff s LEU 78 Cb -0.07 -3.58 -0.06 0.00 0.02 0.00 0.00 46.19 42.50 1uff s LEU 78 CO -0.18 -0.79 1.04 -2.16 0.02 0.00 0.00 176.35 174.29 1uff s PRO 79 N 1.65 3.59 0.00 1.29 0.04 -1.26 -5.06 135.00 135.25 1uff s PRO 79 Ca 0.69 1.26 0.00 0.00 0.04 0.00 0.00 61.00 62.99 1uff s PRO 79 Cb -0.40 -2.07 0.00 0.00 0.04 0.00 0.00 34.50 32.07 1uff s PRO 79 CO 0.31 -0.59 0.00 -0.35 0.04 0.00 0.00 177.00 176.40 1uff n PRO 80 N -1.50 0.08 -3.97 0.56 -0.04 -1.26 -5.10 135.00 123.77 1uff n PRO 80 Ca 0.09 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.42 1uff n PRO 80 Cb 0.53 0.00 -0.14 0.00 -0.04 0.00 0.00 33.50 33.85 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 -0.61 0.15 -0.01 0.52 -1.32 -1.26 -5.15 115.64 107.95 1uff s THR 81 Ca 0.00 -0.21 0.02 0.00 -1.21 0.00 0.00 61.69 60.29 1uff s THR 81 Cb 0.00 -0.16 -0.00 0.00 -1.51 0.00 0.00 72.50 70.83 1uff s THR 81 CO 0.00 -0.04 -0.07 -0.69 -2.21 0.00 0.00 174.62 171.61 1uff s VAL 82 N -0.26 0.56 0.29 5.08 1.01 -1.26 -5.16 120.40 120.67 1uff s VAL 82 Ca -0.02 -0.30 0.08 0.00 0.00 0.00 0.00 61.98 61.75 1uff s VAL 82 Cb -0.02 -0.48 -0.06 0.00 0.00 0.00 0.00 36.38 35.82 1uff s VAL 82 CO -0.00 0.16 -0.10 -0.44 0.00 0.00 0.00 175.10 174.72 1uff s SER 83 N -0.12 3.19 -0.28 3.32 0.01 -1.26 -5.13 113.70 113.43 1uff s SER 83 Ca 0.02 -1.15 -0.02 0.00 1.31 0.00 0.00 55.95 56.11 1uff s SER 83 Cb -0.03 -0.24 0.12 0.00 0.21 0.00 0.00 66.02 66.07 1uff s SER 83 CO -0.00 -0.22 0.23 -0.22 0.41 0.00 0.00 173.24 173.43 1uff s LEU 84 N -3.50 0.07 1.04 2.44 2.96 -1.26 -5.15 118.68 115.29 1uff s LEU 84 Ca 0.30 -0.94 -0.15 0.00 -0.22 0.00 0.00 54.13 53.12 1uff s LEU 84 Cb 0.02 0.17 0.21 0.00 0.50 0.00 0.00 46.19 47.08 1uff s LEU 84 CO 0.13 -0.41 1.14 -0.94 -1.32 0.00 0.00 176.35 174.95 1uff s SER 85 N 2.26 2.34 0.09 3.68 1.04 -1.26 -5.09 113.70 116.76 1uff s SER 85 Ca 0.09 0.84 -0.14 0.00 0.48 0.00 0.00 55.95 57.22 1uff s SER 85 Cb -0.15 -1.27 0.02 0.00 0.10 0.00 0.00 66.02 64.72 1uff s SER 85 CO -0.33 -3.27 0.33 0.00 0.98 0.00 0.00 173.24 170.95 1uff s ALA 86 N -3.17 -0.72 0.36 5.32 0.00 -1.26 -5.18 121.76 117.12 1uff s ALA 86 Ca 0.68 -0.15 0.09 0.00 0.00 0.00 0.00 51.96 52.57 1uff s ALA 86 Cb -0.13 0.55 -0.07 0.00 0.00 0.00 0.00 23.12 23.47 1uff s ALA 86 CO 0.55 -0.55 -0.04 0.95 0.00 0.00 0.00 175.76 176.67 1uff s THR 87 N -3.49 2.26 0.14 0.00 -4.23 -1.26 -5.15 115.64 103.91 1uff s THR 87 Ca 0.01 -2.09 -0.25 0.00 -1.18 0.00 0.00 61.69 58.18 1uff s THR 87 Cb 0.02 -2.77 0.07 0.00 1.34 0.00 0.00 72.50 71.16 1uff s THR 87 CO -0.09 -0.15 1.01 -0.44 -0.54 0.00 0.00 174.62 174.41 1uff s SER 88 N -3.67 -0.13 0.13 3.99 0.01 -1.26 -5.19 113.70 107.59 1uff s SER 88 Ca 0.34 -0.42 0.05 0.00 1.31 0.00 0.00 55.95 57.23 1uff s SER 88 Cb 0.04 0.45 -0.04 0.00 0.21 0.00 0.00 66.02 66.68 1uff s SER 88 CO 0.18 -0.85 -0.12 -0.83 0.41 0.00 0.00 173.24 172.03 1uff s GLY 89 N -3.02 1.06 0.51 3.44 0.00 -1.26 -5.16 107.32 102.89 1uff s GLY 89 Ca 0.14 -1.37 -0.09 0.00 0.00 0.00 0.00 44.72 43.40 1uff s GLY 89 CO 0.02 -1.45 0.57 -1.55 0.00 0.00 0.00 173.10 170.69 1uff n PRO 90 N 0.22 -1.29 -3.63 2.90 -0.04 -1.26 -5.11 135.00 126.79 1uff n PRO 90 Ca -0.13 -0.89 -0.09 0.00 -0.04 0.00 0.00 63.50 62.35 1uff n PRO 90 Cb 0.59 -0.70 -0.02 0.00 -0.04 0.00 0.00 33.50 33.33 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 -3.08 -0.39 0.35 3.54 1.04 -1.26 -5.18 113.70 108.72 1uff s SER 91 Ca 0.34 -0.28 0.07 0.00 0.48 0.00 0.00 55.95 56.57 1uff s SER 91 Cb -0.02 0.62 -0.02 0.00 0.10 0.00 0.00 66.02 66.70 1uff s SER 91 CO 0.25 -1.08 0.36 -0.55 0.98 0.00 0.00 173.24 173.20 1uff s SER 92 N -2.81 5.46 0.00 7.02 0.15 -1.26 -5.38 113.70 116.88 1uff s SER 92 Ca 0.06 -0.44 0.00 0.00 0.70 0.00 0.00 55.95 56.27 1uff s SER 92 Cb -0.03 -0.98 0.00 0.00 -1.71 0.00 0.00 66.02 63.30 1uff s SER 92 CO -0.03 -0.43 0.24 0.61 1.20 0.00 0.00 173.24 174.82