#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 -0.44 -2.81 1.61 7.64 -1.26 -5.12 113.62 113.24 1uff n SER 2 Ca 0.00 0.46 -0.02 0.00 1.01 0.00 0.00 58.87 60.32 1uff n SER 2 Cb 0.00 0.61 -0.02 0.00 -1.01 0.00 0.00 64.21 63.80 1uff n SER 2 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1uff n SER 3 N -3.34 -5.35 0.00 6.43 7.64 -1.26 -4.33 113.62 113.42 1uff n SER 3 Ca 0.00 1.19 0.00 0.00 1.01 0.00 0.00 58.87 61.07 1uff n SER 3 Cb 0.00 -4.25 0.00 0.00 -1.01 0.00 0.00 64.21 58.95 1uff n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1uff n GLY 4 N 1.35 1.90 1.47 0.23 0.00 -1.26 -4.97 105.19 103.90 1uff n GLY 4 Ca -0.13 -0.22 0.18 0.00 0.00 0.00 0.00 46.02 45.85 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 5.73 -8.52 0.01 1.61 7.64 -1.26 -4.94 113.62 113.89 1uff n SER 5 Ca 0.00 1.20 -0.01 0.00 1.01 0.00 0.00 58.87 61.07 1uff n SER 5 Cb 0.00 -4.86 -0.00 0.00 -1.01 0.00 0.00 64.21 58.34 1uff n SER 5 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1uff n SER 6 N -4.36 0.46 -0.78 6.43 7.64 -1.11 -4.91 113.62 116.99 1uff n SER 6 Ca -0.06 0.06 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1uff n SER 6 Cb 0.69 -0.15 0.00 0.00 -1.01 0.00 0.00 64.21 63.74 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 3.08 -2.90 3.36 0.23 0.00 -1.25 -4.96 105.19 102.75 1uff n GLY 7 Ca -0.02 -0.67 -0.28 0.00 0.00 0.00 0.00 46.02 45.05 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 2.17 -0.26 1.61 1.51 -0.48 -4.27 117.35 117.64 1uff s TYR 8 Ca 0.00 -0.39 -0.16 0.00 -1.01 0.00 0.00 57.07 55.51 1uff s TYR 8 Cb 0.00 -1.19 -0.03 0.00 -0.11 0.00 0.00 41.96 40.62 1uff s TYR 8 CO 0.00 0.28 0.43 0.50 -1.11 0.00 0.00 175.55 175.65 1uff s ARG 9 N -1.91 4.06 0.03 -0.62 3.52 -1.22 0.13 118.95 122.93 1uff s ARG 9 Ca 0.12 0.17 -0.34 0.00 -0.13 0.00 0.00 55.73 55.54 1uff s ARG 9 Cb -0.10 -3.64 -0.13 0.00 -1.56 0.00 0.00 34.95 29.52 1uff s ARG 9 CO 0.05 -0.27 1.74 0.00 -0.81 0.00 0.00 175.30 176.00 1uff n ALA 10 N 5.30 1.07 0.06 6.12 0.00 -0.93 -2.02 120.51 130.10 1uff n ALA 10 Ca -0.07 0.36 -0.22 0.00 0.00 0.00 0.00 53.44 53.52 1uff n ALA 10 Cb 0.50 -2.43 -0.15 0.00 0.00 0.00 0.00 19.45 17.38 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 7.65 0.54 -8.39 0.00 3.38 -1.80 -2.58 115.31 114.11 1uff h LEU 11 Ca -0.47 -0.92 -0.28 0.00 0.09 0.00 0.00 57.88 56.30 1uff h LEU 11 Cb 1.26 -0.17 -0.18 0.00 0.09 0.00 0.00 40.66 41.66 1uff h LEU 11 CO 0.92 1.54 -0.72 -0.31 0.09 0.00 0.00 178.44 179.96 1uff s TYR 12 N -2.48 0.93 -0.53 1.13 2.02 -1.26 -4.72 117.35 112.43 1uff s TYR 12 Ca -0.14 -0.71 -0.28 0.00 -0.37 0.00 0.00 57.07 55.57 1uff s TYR 12 Cb 0.03 -0.52 0.01 0.00 -0.40 0.00 0.00 41.96 41.07 1uff s TYR 12 CO 0.84 -0.06 1.47 -1.25 -1.57 0.00 0.00 175.55 174.98 1uff s PRO 13 N -2.88 3.29 0.08 -1.71 0.04 -1.26 -4.13 135.00 128.43 1uff s PRO 13 Ca 0.04 0.60 0.03 0.00 0.04 0.00 0.00 61.00 61.72 1uff s PRO 13 Cb -0.02 -4.13 -0.04 0.00 0.04 0.00 0.00 34.50 30.35 1uff s PRO 13 CO -0.01 -1.94 0.07 0.12 0.04 0.00 0.00 177.00 175.28 1uff s PHE 14 N 6.25 3.16 0.06 0.56 2.19 -0.74 -4.95 117.98 124.52 1uff s PHE 14 Ca 0.57 0.06 0.07 0.00 0.33 0.00 0.00 56.93 57.96 1uff s PHE 14 Cb -0.12 -1.61 -0.03 0.00 -1.31 0.00 0.00 43.02 39.95 1uff s PHE 14 CO 0.26 0.52 -0.20 -2.00 1.83 0.00 0.00 175.22 175.63 1uff s GLU 15 N -2.37 1.23 -0.09 10.12 2.12 -1.26 -1.59 118.70 126.85 1uff s GLU 15 Ca 0.29 -1.00 -0.30 0.00 0.36 0.00 0.00 54.97 54.32 1uff s GLU 15 Cb -0.12 -1.38 -0.02 0.00 0.26 0.00 0.00 34.13 32.87 1uff s GLU 15 CO 0.21 0.34 1.10 0.00 -0.54 0.00 0.00 175.26 176.38 1uff s ALA 16 N -0.95 3.47 -0.80 6.30 0.00 -1.10 -4.88 121.76 123.80 1uff s ALA 16 Ca 0.06 0.47 0.13 0.00 0.00 0.00 0.00 51.96 52.63 1uff s ALA 16 Cb -0.09 -3.49 -0.11 0.00 0.00 0.00 0.00 23.12 19.44 1uff s ALA 16 CO 0.03 -0.73 0.62 2.89 0.00 0.00 0.00 175.76 178.57 1uff n ARG 17 N 5.24 2.42 -4.22 0.00 1.85 -1.26 -4.99 116.66 115.70 1uff n ARG 17 Ca 0.10 -0.19 -0.27 0.00 -1.00 0.00 0.00 57.85 56.49 1uff n ARG 17 Cb 0.47 -1.15 -0.06 0.00 -1.05 0.00 0.00 32.46 30.68 1uff n ARG 17 CO 0.00 0.00 0.00 1.21 -0.01 0.00 0.00 177.63 178.83 1uff s ASN 18 N -2.11 4.39 -0.35 2.89 2.47 -1.26 -5.01 114.94 115.96 1uff s ASN 18 Ca 0.07 -1.25 -0.01 0.00 0.42 0.00 0.00 52.86 52.09 1uff s ASN 18 Cb 0.10 -0.07 0.25 0.00 -1.45 0.00 0.00 41.25 40.09 1uff s ASN 18 CO 0.49 -0.73 1.96 0.00 -3.72 0.00 0.00 177.10 175.10 1uff n HIS 19 N -1.35 1.72 -2.61 0.43 1.44 -1.26 -3.78 115.22 109.81 1uff n HIS 19 Ca -0.05 -2.00 -0.02 0.00 -2.01 0.00 0.00 57.72 53.64 1uff n HIS 19 Cb 0.65 -0.97 0.02 0.00 0.12 0.00 0.00 29.99 29.81 1uff n HIS 19 CO 0.00 0.00 0.00 -0.25 -2.81 0.00 0.00 176.34 173.28 1uff n ASP 20 N 0.14 -0.85 -4.20 4.39 8.00 -1.26 -5.16 116.55 117.62 1uff n ASP 20 Ca 0.34 -1.58 -0.12 0.00 0.71 0.00 0.00 54.79 54.14 1uff n ASP 20 Cb 0.65 0.60 -0.10 0.00 -0.02 0.00 0.00 41.12 42.25 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 0.05 0.94 0.26 -1.24 2.02 -1.25 -3.47 118.70 116.01 1uff s GLU 21 Ca 0.05 -1.41 0.06 0.00 0.02 0.00 0.00 54.97 53.69 1uff s GLU 21 Cb 0.13 -0.23 -0.03 0.00 0.10 0.00 0.00 34.13 34.09 1uff s GLU 21 CO -0.03 -0.06 0.28 1.41 0.02 0.00 0.00 175.26 176.88 1uff s MET 22 N -3.86 3.11 -0.15 1.61 1.75 -1.15 -4.50 119.30 116.10 1uff s MET 22 Ca 0.16 -0.96 -0.03 0.00 -1.25 0.00 0.00 55.69 53.61 1uff s MET 22 Cb 0.05 -2.69 0.05 0.00 2.84 0.00 0.00 34.83 35.09 1uff s MET 22 CO -0.01 0.37 0.04 -1.12 -0.65 0.00 0.00 175.02 173.65 1uff s SER 23 N -3.92 2.39 0.35 1.11 0.01 -1.26 -2.72 113.70 109.66 1uff s SER 23 Ca 0.35 -0.56 0.04 0.00 1.31 0.00 0.00 55.95 57.08 1uff s SER 23 Cb -0.08 -0.45 -0.03 0.00 0.21 0.00 0.00 66.02 65.67 1uff s SER 23 CO 0.27 -0.29 0.16 0.72 0.41 0.00 0.00 173.24 174.51 1uff s PHE 24 N 1.97 1.71 0.08 2.43 -0.71 -0.62 -4.93 117.98 117.91 1uff s PHE 24 Ca 0.01 -1.35 0.07 0.00 -1.04 0.00 0.00 56.93 54.62 1uff s PHE 24 Cb -0.16 -0.97 -0.03 0.00 -1.21 0.00 0.00 43.02 40.65 1uff s PHE 24 CO -0.07 -0.45 -0.19 -0.80 -1.34 0.00 0.00 175.22 172.36 1uff s ASN 25 N -3.47 2.28 0.82 1.98 -0.87 -1.26 -1.79 114.94 112.63 1uff s ASN 25 Ca 0.32 -0.62 -0.15 0.00 -1.57 0.00 0.00 52.86 50.84 1uff s ASN 25 Cb 0.04 -0.13 -0.03 0.00 -0.02 0.00 0.00 41.25 41.11 1uff s ASN 25 CO 0.18 0.05 0.30 -0.24 -2.57 0.00 0.00 177.10 174.82 1uff n SER 26 N 1.34 -2.17 -2.46 -1.22 2.88 -1.26 -3.13 113.62 107.60 1uff n SER 26 Ca -0.19 0.46 -0.15 0.00 -1.33 0.00 0.00 58.87 57.66 1uff n SER 26 Cb 0.54 -1.14 0.05 0.00 -0.75 0.00 0.00 64.21 62.90 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 1.86 -0.01 2.77 0.46 0.00 -0.97 -4.96 105.19 104.34 1uff n GLY 27 Ca 0.07 -0.08 -0.18 0.00 0.00 0.00 0.00 46.02 45.83 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 -3.18 0.81 0.20 1.61 1.01 -1.18 -4.98 116.67 110.95 1uff s ASP 28 Ca 0.37 0.22 -0.31 0.00 0.71 0.00 0.00 52.55 53.53 1uff s ASP 28 Cb -0.16 0.09 -0.10 0.00 1.01 0.00 0.00 42.92 43.75 1uff s ASP 28 CO 0.46 -0.23 1.56 -0.63 0.21 0.00 0.00 175.17 176.54 1uff s ILE 29 N 2.10 2.48 -0.35 0.77 -1.09 -1.26 -2.20 121.20 121.65 1uff s ILE 29 Ca 0.02 0.36 -0.05 0.00 -2.23 0.00 0.00 60.65 58.75 1uff s ILE 29 Cb -0.12 -3.23 0.06 0.00 -1.58 0.00 0.00 42.46 37.59 1uff s ILE 29 CO -0.05 0.04 0.12 -0.63 -1.23 0.00 0.00 174.94 173.19 1uff s ILE 30 N 0.76 3.59 -0.80 2.92 -1.09 0.34 -4.89 121.20 122.03 1uff s ILE 30 Ca 0.67 -1.38 -0.25 0.00 -2.23 0.00 0.00 60.65 57.47 1uff s ILE 30 Cb -0.45 -3.13 -0.19 0.00 -1.58 0.00 0.00 42.46 37.11 1uff s ILE 30 CO 0.36 -0.30 1.89 0.00 -1.23 0.00 0.00 174.94 175.66 1uff n GLN 31 N 4.75 1.08 -2.50 2.79 1.13 -1.20 -1.38 117.38 122.05 1uff n GLN 31 Ca -0.11 -1.87 -0.41 0.00 -1.94 0.00 0.00 57.00 52.68 1uff n GLN 31 Cb 0.43 -3.22 -0.04 0.00 0.11 0.00 0.00 30.24 27.52 1uff n GLN 31 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 1uff s VAL 32 N 8.82 3.76 -0.38 5.09 1.01 -1.26 -0.66 120.40 136.78 1uff s VAL 32 Ca 0.66 1.58 -0.13 0.00 0.00 0.00 0.00 61.98 64.09 1uff s VAL 32 Cb 0.07 -4.01 0.02 0.00 0.00 0.00 0.00 36.38 32.47 1uff s VAL 32 CO 0.18 0.30 0.25 -0.62 0.00 0.00 0.00 175.10 175.20 1uff s ASP 33 N -0.33 5.90 -0.31 3.32 -1.08 0.82 -2.76 116.67 122.23 1uff s ASP 33 Ca 0.48 -0.91 -0.03 0.00 -0.52 0.00 0.00 52.55 51.57 1uff s ASP 33 Cb -0.30 -2.09 0.05 0.00 -1.46 0.00 0.00 42.92 39.12 1uff s ASP 33 CO 0.36 -0.40 2.64 -0.62 0.52 0.00 0.00 175.17 177.68 1uff n GLU 34 N 5.07 2.07 0.08 4.34 1.02 -1.26 -3.90 120.64 128.07 1uff n GLU 34 Ca -0.12 -1.76 0.00 0.00 -0.02 0.00 0.00 57.16 55.27 1uff n GLU 34 Cb 0.47 -1.89 0.00 0.00 -0.02 0.00 0.00 31.44 29.99 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 1.02 0.00 -1.66 3.49 5.02 -1.26 -4.96 118.16 119.80 1uff n LYS 35 Ca 0.39 0.00 -0.49 0.00 -2.02 0.00 0.00 58.31 56.19 1uff n LYS 35 Cb 0.62 -0.05 -0.05 0.00 -0.02 0.00 0.00 35.03 35.52 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 -3.13 0.21 -4.00 -0.18 -1.04 -1.25 -4.96 114.28 99.92 1uff n THR 36 Ca 0.00 -0.04 -0.21 0.00 -2.04 0.00 0.00 64.05 61.76 1uff n THR 36 Cb 0.02 -1.48 -0.03 0.00 -1.82 0.00 0.00 70.33 67.02 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 2.08 4.72 0.00 12.58 0.11 -1.26 -4.86 120.40 133.77 1uff s VAL 37 Ca 0.86 -1.21 0.00 0.00 -2.93 0.00 0.00 61.98 58.70 1uff s VAL 37 Cb -0.77 -3.58 0.00 0.00 -1.53 0.00 0.00 36.38 30.49 1uff s VAL 37 CO 0.47 -0.32 0.00 0.61 -3.33 0.00 0.00 175.10 172.52 1uff n GLY 38 N -1.31 -1.49 3.75 6.54 0.00 -1.26 -5.15 105.19 106.27 1uff n GLY 38 Ca -0.08 0.67 -0.30 0.00 0.00 0.00 0.00 46.02 46.32 1uff n GLY 38 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1uff s GLU 39 N 0.00 1.67 0.00 1.61 0.41 -1.26 -5.04 118.70 116.09 1uff s GLU 39 Ca 0.00 0.84 0.00 0.00 -0.41 0.00 0.00 54.97 55.40 1uff s GLU 39 Cb 0.00 -1.85 0.00 0.00 -1.78 0.00 0.00 34.13 30.50 1uff s GLU 39 CO 0.00 -1.96 0.05 -0.35 -0.49 0.00 0.00 175.26 172.51 1uff n PRO 40 N -3.70 0.00 -1.67 0.39 -0.04 -1.26 -4.37 135.00 124.36 1uff n PRO 40 Ca 0.07 0.00 -0.38 0.00 -0.04 0.00 0.00 63.50 63.15 1uff n PRO 40 Cb 0.55 -0.34 -0.02 0.00 -0.04 0.00 0.00 33.50 33.65 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 2.04 4.73 2.97 0.55 0.00 -1.26 -4.83 105.19 109.38 1uff n GLY 41 Ca 0.00 -1.80 -0.13 0.00 0.00 0.00 0.00 46.02 44.10 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 0.22 -0.12 -0.17 1.61 0.52 -1.26 -3.89 118.94 115.85 1uff s TRP 42 Ca 0.61 0.32 -0.01 0.00 0.02 0.00 0.00 56.10 57.04 1uff s TRP 42 Cb 0.19 0.02 -0.00 0.00 -1.15 0.00 0.00 33.47 32.53 1uff s TRP 42 CO -0.08 -0.08 -0.12 -0.51 0.02 0.00 0.00 176.95 176.18 1uff s LEU 43 N 0.25 2.62 -0.14 2.99 1.43 -0.44 -4.79 118.68 120.60 1uff s LEU 43 Ca -0.02 -0.43 -0.12 0.00 -1.03 0.00 0.00 54.13 52.53 1uff s LEU 43 Cb -0.03 -1.62 -0.05 0.00 0.03 0.00 0.00 46.19 44.53 1uff s LEU 43 CO -0.01 0.06 0.26 -0.47 0.23 0.00 0.00 176.35 176.42 1uff s TYR 44 N 0.96 3.50 0.36 0.29 5.04 -1.26 -2.68 117.35 123.56 1uff s TYR 44 Ca -0.02 0.59 -0.01 0.00 -2.44 0.00 0.00 57.07 55.19 1uff s TYR 44 Cb -0.15 -2.25 0.00 0.00 0.35 0.00 0.00 41.96 39.92 1uff s TYR 44 CO -0.01 0.36 0.48 0.20 -1.34 0.00 0.00 175.55 175.24 1uff s GLY 45 N 0.06 1.63 -0.13 8.97 0.00 -1.23 -0.13 107.32 116.49 1uff s GLY 45 Ca 0.16 -1.60 -0.01 0.00 0.00 0.00 0.00 44.72 43.27 1uff s GLY 45 CO 0.04 -1.04 -0.05 -1.35 0.00 0.00 0.00 173.10 170.70 1uff s SER 46 N -3.27 2.34 0.42 1.64 1.04 0.17 -3.77 113.70 112.26 1uff s SER 46 Ca 0.31 -0.41 0.05 0.00 0.48 0.00 0.00 55.95 56.39 1uff s SER 46 Cb -0.01 -0.80 -0.06 0.00 0.10 0.00 0.00 66.02 65.25 1uff s SER 46 CO 0.22 -0.16 0.03 0.12 0.98 0.00 0.00 173.24 174.43 1uff s PHE 47 N 1.72 2.23 -0.41 5.02 5.36 0.34 -3.22 117.98 129.03 1uff s PHE 47 Ca 0.03 -0.83 -0.33 0.00 -0.96 0.00 0.00 56.93 54.85 1uff s PHE 47 Cb -0.13 -1.61 -0.15 0.00 -0.34 0.00 0.00 43.02 40.79 1uff s PHE 47 CO -0.08 0.27 1.66 1.04 -1.46 0.00 0.00 175.22 176.66 1uff n GLN 48 N -0.98 0.00 -2.85 10.12 6.02 -1.26 0.17 117.38 128.61 1uff n GLN 48 Ca -0.08 0.00 -0.15 0.00 -0.01 0.00 0.00 57.00 56.77 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 5.65 -0.35 2.67 1.08 0.00 -1.26 -4.82 105.19 108.16 1uff n GLY 49 Ca 0.43 0.02 -0.25 0.00 0.00 0.00 0.00 46.02 46.22 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 2.18 -0.19 1.61 0.01 0.46 -5.07 114.94 111.87 1uff s ASN 50 Ca 0.29 -0.48 -0.03 0.00 -0.71 0.00 0.00 52.86 51.93 1uff s ASN 50 Cb -0.17 -0.34 0.06 0.00 0.41 0.00 0.00 41.25 41.21 1uff s ASN 50 CO 0.36 -0.30 0.03 -0.36 -1.51 0.00 0.00 177.10 175.32 1uff s PHE 51 N 2.05 1.00 0.00 2.20 0.08 -1.26 0.13 117.98 122.18 1uff s PHE 51 Ca 0.02 -0.82 0.00 0.00 0.12 0.00 0.00 56.93 56.25 1uff s PHE 51 Cb -0.15 -1.01 0.00 0.00 -0.57 0.00 0.00 43.02 41.29 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 5.06 1.71 3.72 4.36 0.00 -1.25 -4.74 105.19 114.05 1uff n GLY 52 Ca -0.09 -0.97 -0.31 0.00 0.00 0.00 0.00 46.02 44.65 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 -7.76 3.08 0.09 1.61 0.52 -1.23 -3.50 118.94 111.76 1uff s TRP 53 Ca 0.00 0.03 -0.05 0.00 0.02 0.00 0.00 56.10 56.10 1uff s TRP 53 Cb 0.00 -1.59 -0.02 0.00 -1.15 0.00 0.00 33.47 30.71 1uff s TRP 53 CO 0.00 0.49 0.10 -0.59 0.02 0.00 0.00 176.95 176.98 1uff s PHE 54 N -1.31 0.40 0.21 -1.98 -0.12 -1.09 -2.93 117.98 111.16 1uff s PHE 54 Ca 0.26 -0.86 -0.30 0.00 -0.05 0.00 0.00 56.93 55.98 1uff s PHE 54 Cb -0.12 -0.23 -0.08 0.00 -0.63 0.00 0.00 43.02 41.96 1uff s PHE 54 CO 0.18 -0.50 1.11 -1.25 -0.05 0.00 0.00 175.22 174.71 1uff s PRO 55 N -3.92 4.60 -0.99 1.99 0.04 -1.26 -1.33 135.00 134.14 1uff s PRO 55 Ca 0.09 1.75 -0.23 0.00 0.04 0.00 0.00 61.00 62.65 1uff s PRO 55 Cb 0.06 -3.25 0.04 0.00 0.04 0.00 0.00 34.50 31.39 1uff s PRO 55 CO -0.08 0.11 1.51 0.00 0.04 0.00 0.00 177.00 178.57 1uff n ASN 57 N 9.58 0.00 -2.18 0.00 6.94 -1.26 -4.97 115.26 123.37 1uff n ASN 57 Ca 0.32 0.00 -0.18 0.00 -0.02 0.00 0.00 54.58 54.70 1uff n ASN 57 Cb 0.50 0.03 -0.10 0.00 -2.36 0.00 0.00 39.78 37.86 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 -1.10 0.79 -3.61 -2.53 4.01 -1.24 -4.81 117.16 108.67 1uff n TYR 58 Ca 0.00 -1.69 -0.11 0.00 -0.16 0.00 0.00 57.90 55.94 1uff n TYR 58 Cb 0.00 -1.41 -0.04 0.00 -0.31 0.00 0.00 39.34 37.58 1uff n TYR 58 CO 0.00 0.00 0.00 0.14 -0.46 0.00 0.00 176.86 176.54 1uff s VAL 59 N -0.66 0.05 -0.25 -0.72 -7.23 -1.26 -2.51 120.40 107.82 1uff s VAL 59 Ca 0.58 -0.50 -0.03 0.00 -1.81 0.00 0.00 61.98 60.22 1uff s VAL 59 Cb 0.33 -1.18 0.08 0.00 0.56 0.00 0.00 36.38 36.17 1uff s VAL 59 CO -0.10 -0.25 0.08 -1.83 -0.31 0.00 0.00 175.10 172.70 1uff s GLU 60 N -3.80 0.49 -0.67 4.82 -1.05 -0.86 -4.80 118.70 112.83 1uff s GLU 60 Ca 0.03 -0.59 -0.32 0.00 -0.15 0.00 0.00 54.97 53.94 1uff s GLU 60 Cb 0.01 -1.81 -0.15 0.00 -0.44 0.00 0.00 34.13 31.74 1uff s GLU 60 CO -0.11 -0.83 2.46 1.17 0.95 0.00 0.00 175.26 178.89 1uff n LYS 61 N 5.07 0.53 -0.85 -4.83 4.81 -1.26 -3.37 118.16 118.25 1uff n LYS 61 Ca -0.06 0.06 -0.33 0.00 -0.87 0.00 0.00 58.31 57.11 1uff n LYS 61 Cb 0.45 -2.25 0.12 0.00 0.02 0.00 0.00 35.03 33.36 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 8.49 -0.22 -2.41 1.64 0.00 -1.26 -4.88 117.12 118.48 1uff n MET 62 Ca 0.52 -0.02 -0.43 0.00 0.00 0.00 0.00 57.70 57.77 1uff n MET 62 Cb 0.21 -1.91 -0.02 0.00 0.00 0.00 0.00 33.22 31.50 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 -3.63 4.16 0.09 3.17 0.04 -1.26 -4.78 135.00 132.79 1uff s PRO 63 Ca 0.59 1.60 0.00 0.00 0.04 0.00 0.00 61.00 63.23 1uff s PRO 63 Cb -0.23 -3.80 0.00 0.00 0.04 0.00 0.00 34.50 30.51 1uff s PRO 63 CO 0.65 -0.80 0.00 0.45 0.04 0.00 0.00 177.00 177.35 1uff n SER 64 N 6.85 0.07 -4.55 6.66 2.88 -1.26 -5.01 113.62 119.25 1uff n SER 64 Ca 0.14 0.15 -0.38 0.00 -1.33 0.00 0.00 58.87 57.45 1uff n SER 64 Cb 0.45 0.08 -0.04 0.00 -0.75 0.00 0.00 64.21 63.95 1uff n SER 64 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1uff n SER 65 N -2.96 2.25 0.02 -3.46 7.64 -1.26 -4.24 113.62 111.61 1uff n SER 65 Ca 0.00 -0.29 0.00 0.00 1.01 0.00 0.00 58.87 59.59 1uff n SER 65 Cb 0.09 -1.50 0.00 0.00 -1.01 0.00 0.00 64.21 61.79 1uff n SER 65 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 1uff n GLU 66 N 8.88 0.00 -2.85 1.43 4.07 -1.26 -5.12 120.64 125.79 1uff n GLU 66 Ca 0.39 0.00 -0.02 0.00 -0.06 0.00 0.00 57.16 57.47 1uff n GLU 66 Cb 0.47 0.00 -0.02 0.00 -0.06 0.00 0.00 31.44 31.83 1uff n GLU 66 CO 0.00 0.00 0.00 -1.71 -0.06 0.00 0.00 177.13 175.36 1uff n ASN 67 N -2.61 -4.54 -3.44 4.31 2.85 -1.26 -5.01 115.26 105.57 1uff n ASN 67 Ca 0.00 1.12 -0.22 0.00 -0.11 0.00 0.00 54.58 55.37 1uff n ASN 67 Cb 0.00 -3.58 -0.11 0.00 1.24 0.00 0.00 39.78 37.33 1uff n ASN 67 CO 0.00 0.00 0.00 -0.70 -2.11 0.00 0.00 177.26 174.45 1uff s GLU 68 N -0.60 0.40 -0.48 1.20 2.12 -1.26 -5.01 118.70 115.06 1uff s GLU 68 Ca -0.12 -0.59 0.08 0.00 0.36 0.00 0.00 54.97 54.70 1uff s GLU 68 Cb 0.01 -0.90 0.36 0.00 0.26 0.00 0.00 34.13 33.86 1uff s GLU 68 CO 0.43 -1.09 0.89 0.36 -0.54 0.00 0.00 175.26 175.31 1uff n LYS 69 N 4.85 2.38 -1.48 4.30 2.85 -1.26 -5.05 118.16 124.76 1uff n LYS 69 Ca 0.02 -4.24 0.00 0.00 -1.05 0.00 0.00 58.31 53.04 1uff n LYS 69 Cb 0.43 -2.00 0.00 0.00 -0.65 0.00 0.00 35.03 32.81 1uff n LYS 69 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1uff n ALA 70 N -0.09 -2.17 -2.58 0.58 0.00 -1.26 -4.79 120.51 110.20 1uff n ALA 70 Ca 0.28 0.39 -0.43 0.00 0.00 0.00 0.00 53.44 53.68 1uff n ALA 70 Cb 0.53 -1.27 -0.03 0.00 0.00 0.00 0.00 19.45 18.68 1uff n ALA 70 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1uff s VAL 71 N -2.03 4.38 -0.32 0.00 -7.23 -1.26 -4.96 120.40 108.97 1uff s VAL 71 Ca 0.00 0.88 -0.01 0.00 -1.81 0.00 0.00 61.98 61.03 1uff s VAL 71 Cb 0.00 -4.49 0.13 0.00 0.56 0.00 0.00 36.38 32.57 1uff s VAL 71 CO 0.00 -0.91 0.21 -0.55 -0.31 0.00 0.00 175.10 173.54 1uff s SER 72 N 2.35 2.82 -1.16 4.85 0.15 -1.26 -5.04 113.70 116.42 1uff s SER 72 Ca 0.40 -1.57 -0.13 0.00 0.70 0.00 0.00 55.95 55.35 1uff s SER 72 Cb -0.09 -0.15 -0.07 0.00 -1.71 0.00 0.00 66.02 64.00 1uff s SER 72 CO 0.28 -0.37 2.27 -0.81 1.20 0.00 0.00 173.24 175.81 1uff n PRO 73 N 4.71 2.45 -3.59 5.44 -0.04 -1.26 -4.53 135.00 138.18 1uff n PRO 73 Ca 0.03 -1.99 -0.24 0.00 -0.04 0.00 0.00 63.50 61.26 1uff n PRO 73 Cb 0.41 -2.85 0.01 0.00 -0.04 0.00 0.00 33.50 31.03 1uff n PRO 73 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 1uff n LYS 74 N 5.28 -1.65 -1.00 0.54 3.00 -1.26 -4.56 118.16 118.51 1uff n LYS 74 Ca 0.55 1.07 0.12 0.00 -0.00 0.00 0.00 58.31 60.05 1uff n LYS 74 Cb 0.29 -2.82 -0.04 0.00 0.00 0.00 0.00 35.03 32.46 1uff n LYS 74 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 1uff n LYS 75 N -1.85 -1.94 -2.36 1.64 4.81 -1.26 -4.80 118.16 112.40 1uff n LYS 75 Ca -0.21 1.35 -0.28 0.00 -0.87 0.00 0.00 58.31 58.29 1uff n LYS 75 Cb 0.66 -2.41 0.01 0.00 0.02 0.00 0.00 35.03 33.31 1uff n LYS 75 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1uff s ALA 76 N -2.31 3.28 0.45 3.14 0.00 -1.26 -4.88 121.76 120.18 1uff s ALA 76 Ca 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 51.96 51.53 1uff s ALA 76 Cb 0.00 -2.73 0.00 0.00 0.00 0.00 0.00 23.12 20.39 1uff s ALA 76 CO 0.00 -0.56 0.00 -0.11 0.00 0.00 0.00 175.76 175.09 1uff n LEU 77 N -2.48 -3.66 -4.05 0.00 0.00 -1.26 -5.05 117.00 100.49 1uff n LEU 77 Ca 0.03 2.96 -0.09 0.00 0.00 0.00 0.00 56.01 58.91 1uff n LEU 77 Cb 0.55 -2.81 -0.11 0.00 0.00 0.00 0.00 43.42 41.05 1uff n LEU 77 CO 0.55 0.05 -0.37 -1.48 0.00 0.00 0.00 177.39 176.13 1uff s LEU 78 N -2.82 2.36 0.95 -1.96 2.34 -1.26 -5.05 118.68 113.24 1uff s LEU 78 Ca 0.00 -0.75 -0.13 0.00 0.06 0.00 0.00 54.13 53.31 1uff s LEU 78 Cb 0.00 0.08 0.16 0.00 -0.56 0.00 0.00 46.19 45.87 1uff s LEU 78 CO 0.00 -0.41 1.16 -2.16 -1.06 0.00 0.00 176.35 173.87 1uff s PRO 79 N -2.64 0.82 0.45 1.48 0.04 -1.26 -5.02 135.00 128.86 1uff s PRO 79 Ca -0.04 0.17 -0.22 0.00 0.04 0.00 0.00 61.00 60.95 1uff s PRO 79 Cb -0.02 -1.81 -0.09 0.00 0.04 0.00 0.00 34.50 32.62 1uff s PRO 79 CO -0.04 -2.39 1.05 -1.25 0.04 0.00 0.00 177.00 174.40 1uff s PRO 80 N -5.37 3.96 -0.06 0.56 0.04 -1.26 -5.05 135.00 127.82 1uff s PRO 80 Ca 0.66 1.43 -0.00 0.00 0.04 0.00 0.00 61.00 63.13 1uff s PRO 80 Cb -0.13 -2.29 -0.03 0.00 0.04 0.00 0.00 34.50 32.09 1uff s PRO 80 CO 0.54 -0.31 -0.02 0.99 0.04 0.00 0.00 177.00 178.23 1uff s THR 81 N -1.84 4.08 1.22 1.26 2.01 -1.26 -5.11 115.64 116.01 1uff s THR 81 Ca 0.63 -0.40 -0.18 0.00 0.31 0.00 0.00 61.69 62.05 1uff s THR 81 Cb -0.19 -2.72 0.28 0.00 0.01 0.00 0.00 72.50 69.88 1uff s THR 81 CO 0.23 0.56 0.63 1.33 -0.69 0.00 0.00 174.62 176.67 1uff n VAL 82 N 2.01 0.00 -4.62 3.82 0.24 -1.26 -5.04 118.33 113.48 1uff n VAL 82 Ca -0.18 -0.02 -0.28 0.00 -2.04 0.00 0.00 64.34 61.83 1uff n VAL 82 Cb 0.53 -0.73 -0.11 0.00 -1.47 0.00 0.00 33.84 32.07 1uff n VAL 82 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 1uff s SER 83 N -2.51 3.81 -0.04 -1.34 1.04 -1.26 -5.15 113.70 108.25 1uff s SER 83 Ca 0.50 -1.40 -0.01 0.00 0.48 0.00 0.00 55.95 55.52 1uff s SER 83 Cb -0.09 -0.28 0.03 0.00 0.10 0.00 0.00 66.02 65.78 1uff s SER 83 CO 0.42 -0.50 0.07 -0.22 0.98 0.00 0.00 173.24 173.99 1uff s LEU 84 N -3.71 0.80 0.41 2.42 0.20 -1.26 -5.16 118.68 112.39 1uff s LEU 84 Ca 0.32 0.12 0.07 0.00 0.69 0.00 0.00 54.13 55.33 1uff s LEU 84 Cb 0.09 0.04 -0.06 0.00 -0.43 0.00 0.00 46.19 45.83 1uff s LEU 84 CO 0.16 -0.16 0.13 -0.94 -0.29 0.00 0.00 176.35 175.26 1uff s SER 85 N 1.31 4.27 0.34 3.68 1.04 -1.26 -5.15 113.70 117.93 1uff s SER 85 Ca -0.07 -1.17 -0.04 0.00 0.48 0.00 0.00 55.95 55.16 1uff s SER 85 Cb -0.12 -0.44 0.00 0.00 0.10 0.00 0.00 66.02 65.56 1uff s SER 85 CO -0.04 -0.53 0.49 0.00 0.98 0.00 0.00 173.24 174.14 1uff s ALA 86 N -2.64 0.64 0.11 5.32 0.00 -1.26 -5.19 121.76 118.75 1uff s ALA 86 Ca 0.39 -1.45 -0.26 0.00 0.00 0.00 0.00 51.96 50.64 1uff s ALA 86 Cb 0.05 1.13 0.08 0.00 0.00 0.00 0.00 23.12 24.38 1uff s ALA 86 CO 0.21 -0.80 0.94 -0.08 0.00 0.00 0.00 175.76 176.03 1uff s THR 87 N -3.09 0.00 0.31 0.00 -1.32 -1.26 -5.19 115.64 105.09 1uff s THR 87 Ca 0.29 -0.45 -0.11 0.00 -1.21 0.00 0.00 61.69 60.20 1uff s THR 87 Cb -0.01 -1.69 0.01 0.00 -1.51 0.00 0.00 72.50 69.31 1uff s THR 87 CO 0.19 0.00 0.57 -0.94 -2.21 0.00 0.00 174.62 172.23 1uff s SER 88 N -2.81 0.20 0.01 8.08 1.04 -1.26 -5.19 113.70 113.77 1uff s SER 88 Ca 0.10 -1.10 -0.24 0.00 0.48 0.00 0.00 55.95 55.19 1uff s SER 88 Cb -0.01 0.68 0.05 0.00 0.10 0.00 0.00 66.02 66.84 1uff s SER 88 CO -0.01 -1.33 0.54 -0.83 0.98 0.00 0.00 173.24 172.59 1uff s GLY 89 N -3.08 -0.44 0.31 7.32 0.00 -1.26 -5.18 107.32 104.99 1uff s GLY 89 Ca 0.22 0.79 -0.05 0.00 0.00 0.00 0.00 44.72 45.68 1uff s GLY 89 CO 0.13 0.49 0.34 -1.55 0.00 0.00 0.00 173.10 172.50 1uff n PRO 90 N 0.70 -0.97 -3.80 2.90 -0.04 -1.26 -5.11 135.00 127.43 1uff n PRO 90 Ca -0.19 -0.53 -0.09 0.00 -0.04 0.00 0.00 63.50 62.64 1uff n PRO 90 Cb 0.59 -0.42 -0.06 0.00 -0.04 0.00 0.00 33.50 33.57 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 -2.34 -0.04 0.28 3.54 1.04 -1.26 -5.18 113.70 109.73 1uff s SER 91 Ca 0.20 -0.58 0.03 0.00 0.48 0.00 0.00 55.95 56.09 1uff s SER 91 Cb -0.01 0.42 -0.06 0.00 0.10 0.00 0.00 66.02 66.47 1uff s SER 91 CO 0.15 -0.83 0.06 -0.55 0.98 0.00 0.00 173.24 173.05 1uff s SER 92 N -2.87 1.82 0.00 7.02 0.15 -1.26 -5.39 113.70 113.18 1uff s SER 92 Ca 0.07 -1.35 0.00 0.00 0.70 0.00 0.00 55.95 55.38 1uff s SER 92 Cb 0.03 0.03 0.00 0.00 -1.71 0.00 0.00 66.02 64.37 1uff s SER 92 CO -0.08 -0.63 0.00 0.61 1.20 0.00 0.00 173.24 174.33