#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uff h SER 2 N 0.00 -1.36 -2.37 1.61 0.02 -2.07 -3.36 113.55 106.02 1uff h SER 2 Ca 0.00 0.16 -0.54 0.00 -0.84 0.00 0.00 61.79 60.57 1uff h SER 2 Cb 0.00 0.52 -0.03 0.00 0.14 0.00 0.00 62.40 63.03 1uff h SER 2 CO 0.00 -0.48 1.30 -0.44 -1.14 0.00 0.00 176.83 176.07 1uff s SER 3 N -4.76 5.61 0.00 3.07 0.01 -1.26 -4.46 113.70 111.91 1uff s SER 3 Ca -0.16 0.78 0.00 0.00 1.31 0.00 0.00 55.95 57.88 1uff s SER 3 Cb 0.08 -2.53 0.00 0.00 0.21 0.00 0.00 66.02 63.78 1uff s SER 3 CO 0.63 -2.03 0.00 0.61 0.41 0.00 0.00 173.24 172.86 1uff n GLY 4 N 5.53 -1.38 3.84 3.44 0.00 -1.26 -5.15 105.19 110.22 1uff n GLY 4 Ca 0.21 0.77 -0.30 0.00 0.00 0.00 0.00 46.02 46.70 1uff n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1uff s SER 5 N -4.00 5.16 -0.21 1.61 1.04 -1.26 -4.33 113.70 111.71 1uff s SER 5 Ca 0.00 1.32 -0.13 0.00 0.48 0.00 0.00 55.95 57.62 1uff s SER 5 Cb 0.00 -2.13 -0.09 0.00 0.10 0.00 0.00 66.02 63.90 1uff s SER 5 CO 0.00 -1.55 -0.30 -1.20 0.98 0.00 0.00 173.24 171.17 1uff n SER 6 N -3.16 1.71 -0.42 7.02 7.64 -0.25 -4.92 113.62 121.24 1uff n SER 6 Ca 0.07 0.29 0.00 0.00 1.01 0.00 0.00 58.87 60.24 1uff n SER 6 Cb 0.56 -0.69 0.00 0.00 -1.01 0.00 0.00 64.21 63.07 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 1.59 -2.09 3.46 0.23 0.00 -1.23 -4.94 105.19 102.21 1uff n GLY 7 Ca -0.36 -0.87 -0.22 0.00 0.00 0.00 0.00 46.02 44.57 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 2.03 -0.21 1.61 1.51 0.11 -4.31 117.35 118.08 1uff s TYR 8 Ca 0.00 -0.75 -0.01 0.00 -1.01 0.00 0.00 57.07 55.30 1uff s TYR 8 Cb 0.00 -1.23 0.02 0.00 -0.11 0.00 0.00 41.96 40.63 1uff s TYR 8 CO 0.00 0.24 -0.12 0.50 -1.11 0.00 0.00 175.55 175.06 1uff s ARG 9 N -3.76 3.02 0.17 -0.62 3.52 -0.89 0.18 118.95 120.57 1uff s ARG 9 Ca 0.32 -0.84 -0.33 0.00 -0.13 0.00 0.00 55.73 54.75 1uff s ARG 9 Cb 0.06 -2.80 -0.15 0.00 -1.56 0.00 0.00 34.95 30.50 1uff s ARG 9 CO 0.14 -0.27 1.37 0.00 -0.81 0.00 0.00 175.30 175.72 1uff n ALA 10 N 4.67 0.22 -0.02 6.12 0.00 0.14 -1.39 120.51 130.25 1uff n ALA 10 Ca -0.19 0.46 -0.21 0.00 0.00 0.00 0.00 53.44 53.49 1uff n ALA 10 Cb 0.49 -2.18 -0.13 0.00 0.00 0.00 0.00 19.45 17.63 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 4.44 0.28 -7.97 0.00 3.38 -1.83 -2.48 115.31 111.15 1uff h LEU 11 Ca -0.45 -0.79 -0.12 0.00 0.09 0.00 0.00 57.88 56.60 1uff h LEU 11 Cb 1.30 -0.09 -0.17 0.00 0.09 0.00 0.00 40.66 41.79 1uff h LEU 11 CO 0.78 1.63 -0.55 -0.31 0.09 0.00 0.00 178.44 180.08 1uff s TYR 12 N -2.46 0.27 -0.63 1.13 2.02 -1.26 -4.67 117.35 111.74 1uff s TYR 12 Ca -0.23 -0.64 -0.27 0.00 -0.37 0.00 0.00 57.07 55.56 1uff s TYR 12 Cb 0.05 -0.19 0.01 0.00 -0.40 0.00 0.00 41.96 41.43 1uff s TYR 12 CO 0.72 -0.38 1.54 -1.25 -1.57 0.00 0.00 175.55 174.61 1uff s PRO 13 N -3.01 3.03 -0.11 -1.71 0.04 -1.26 -4.06 135.00 127.92 1uff s PRO 13 Ca -0.02 0.31 -0.04 0.00 0.04 0.00 0.00 61.00 61.30 1uff s PRO 13 Cb 0.01 -4.24 -0.04 0.00 0.04 0.00 0.00 34.50 30.28 1uff s PRO 13 CO -0.06 -2.29 0.05 0.12 0.04 0.00 0.00 177.00 174.86 1uff s PHE 14 N 7.05 3.29 0.05 0.56 2.19 -1.15 -4.94 117.98 125.03 1uff s PHE 14 Ca 0.53 0.27 -0.15 0.00 0.33 0.00 0.00 56.93 57.90 1uff s PHE 14 Cb -0.11 -1.86 -0.06 0.00 -1.31 0.00 0.00 43.02 39.68 1uff s PHE 14 CO 0.20 0.51 0.48 -2.00 1.83 0.00 0.00 175.22 176.24 1uff s GLU 15 N -0.78 3.99 -1.07 10.12 2.12 -1.26 -3.51 118.70 128.31 1uff s GLU 15 Ca 0.12 0.49 -0.22 0.00 0.36 0.00 0.00 54.97 55.73 1uff s GLU 15 Cb -0.12 -3.16 0.02 0.00 0.26 0.00 0.00 34.13 31.14 1uff s GLU 15 CO 0.03 0.63 1.66 0.00 -0.54 0.00 0.00 175.26 177.03 1uff s ALA 16 N -1.18 2.55 -0.73 6.30 0.00 -1.25 -4.79 121.76 122.65 1uff s ALA 16 Ca 0.28 -2.24 -0.00 0.00 0.00 0.00 0.00 51.96 50.00 1uff s ALA 16 Cb -0.17 -4.57 0.37 0.00 0.00 0.00 0.00 23.12 18.75 1uff s ALA 16 CO 0.16 -3.94 1.80 0.54 0.00 0.00 0.00 175.76 174.33 1uff n ARG 17 N 8.72 2.92 0.00 0.00 1.74 -1.26 -4.90 116.66 123.88 1uff n ARG 17 Ca 0.39 -3.74 0.00 0.00 -0.77 0.00 0.00 57.85 53.72 1uff n ARG 17 Cb 0.49 -2.27 0.00 0.00 -1.02 0.00 0.00 32.46 29.66 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 -0.56 0.06 -0.01 0.55 5.15 -1.26 -5.07 115.26 114.13 1uff n ASN 18 Ca 0.51 0.00 -0.00 0.00 -0.60 0.00 0.00 54.58 54.49 1uff n ASN 18 Cb 0.37 0.00 -0.00 0.00 -0.53 0.00 0.00 39.78 39.62 1uff n ASN 18 CO 0.00 0.00 0.00 -0.74 1.40 0.00 0.00 177.26 177.92 1uff h HIS 19 N 0.00 0.00 -1.94 1.20 2.76 -1.99 -3.41 115.15 111.77 1uff h HIS 19 Ca 0.00 0.00 -0.62 0.00 -2.20 0.00 0.00 60.37 57.55 1uff h HIS 19 Cb 0.00 0.00 -0.40 0.00 1.55 0.00 0.00 27.41 28.56 1uff h HIS 19 CO 0.00 0.00 -0.45 -3.47 -1.30 0.00 0.00 177.93 172.71 1uff n ASP 20 N -2.44 5.00 -4.92 3.26 -0.08 -1.26 -5.05 116.55 111.06 1uff n ASP 20 Ca -0.00 -3.71 -0.26 0.00 -1.51 0.00 0.00 54.79 49.30 1uff n ASP 20 Cb 0.01 -0.59 -0.02 0.00 2.34 0.00 0.00 41.12 42.86 1uff n ASP 20 CO 0.00 0.00 0.00 -0.70 0.12 0.00 0.00 177.20 176.62 1uff s GLU 21 N -3.61 3.55 0.22 -0.67 -6.30 -1.26 -1.96 118.70 108.66 1uff s GLU 21 Ca 0.48 -0.17 0.04 0.00 -2.50 0.00 0.00 54.97 52.82 1uff s GLU 21 Cb 0.34 -2.65 -0.03 0.00 0.00 0.00 0.00 34.13 31.78 1uff s GLU 21 CO -0.18 0.17 0.35 1.41 0.02 0.00 0.00 175.26 177.03 1uff s MET 22 N -3.96 3.45 -0.08 4.30 -2.45 -1.18 -4.67 119.30 114.71 1uff s MET 22 Ca 0.42 -0.66 0.04 0.00 -1.25 0.00 0.00 55.69 54.23 1uff s MET 22 Cb -0.10 -2.90 0.00 0.00 1.25 0.00 0.00 34.83 33.09 1uff s MET 22 CO 0.34 0.44 -0.19 -1.54 1.05 0.00 0.00 175.02 175.12 1uff s SER 23 N -3.71 2.48 0.31 1.11 1.04 -1.26 -3.88 113.70 109.79 1uff s SER 23 Ca 0.35 -0.43 -0.14 0.00 0.48 0.00 0.00 55.95 56.21 1uff s SER 23 Cb -0.10 -1.03 0.02 0.00 0.10 0.00 0.00 66.02 65.01 1uff s SER 23 CO 0.29 0.12 0.63 0.72 0.98 0.00 0.00 173.24 175.98 1uff s PHE 24 N 0.36 0.27 0.04 5.02 -0.71 -1.23 -4.93 117.98 116.79 1uff s PHE 24 Ca -0.14 -0.72 0.05 0.00 -1.04 0.00 0.00 56.93 55.08 1uff s PHE 24 Cb -0.16 0.46 -0.02 0.00 -1.21 0.00 0.00 43.02 42.09 1uff s PHE 24 CO 0.06 -1.24 -0.14 -0.80 -1.34 0.00 0.00 175.22 171.76 1uff s ASN 25 N -3.04 1.64 0.92 1.98 0.01 -1.26 -2.91 114.94 112.28 1uff s ASN 25 Ca 0.19 -0.45 -0.17 0.00 -0.71 0.00 0.00 52.86 51.72 1uff s ASN 25 Cb -0.03 -0.11 -0.15 0.00 0.41 0.00 0.00 41.25 41.37 1uff s ASN 25 CO 0.11 0.04 -0.67 -0.24 -1.51 0.00 0.00 177.10 174.82 1uff n SER 26 N 1.94 -5.59 -3.32 -1.22 2.88 -1.26 -3.06 113.62 104.00 1uff n SER 26 Ca -0.18 0.26 -0.19 0.00 -1.33 0.00 0.00 58.87 57.42 1uff n SER 26 Cb 0.55 -0.79 0.08 0.00 -0.75 0.00 0.00 64.21 63.30 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 3.30 -0.38 2.98 0.46 0.00 -0.93 -4.93 105.19 105.69 1uff n GLY 27 Ca -0.00 0.13 -0.17 0.00 0.00 0.00 0.00 46.02 45.98 1uff n GLY 27 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1uff s ASP 28 N -3.74 0.82 -0.32 1.61 2.15 -1.17 -4.94 116.67 111.08 1uff s ASP 28 Ca 0.30 -0.13 -0.24 0.00 0.43 0.00 0.00 52.55 52.92 1uff s ASP 28 Cb -0.13 -0.11 0.00 0.00 -0.30 0.00 0.00 42.92 42.38 1uff s ASP 28 CO 0.68 0.08 0.80 -0.63 -0.17 0.00 0.00 175.17 175.93 1uff s ILE 29 N -0.10 4.76 -0.40 4.11 -1.09 -1.26 0.29 121.20 127.52 1uff s ILE 29 Ca 0.02 1.12 -0.14 0.00 -2.23 0.00 0.00 60.65 59.42 1uff s ILE 29 Cb -0.03 -4.18 0.02 0.00 -1.58 0.00 0.00 42.46 36.69 1uff s ILE 29 CO -0.00 -0.32 0.27 -0.63 -1.23 0.00 0.00 174.94 173.03 1uff s ILE 30 N 3.04 5.08 -0.91 2.92 -1.09 0.49 -4.88 121.20 125.85 1uff s ILE 30 Ca 0.33 -0.68 -0.22 0.00 -2.23 0.00 0.00 60.65 57.84 1uff s ILE 30 Cb -0.14 -3.81 -0.14 0.00 -1.58 0.00 0.00 42.46 36.79 1uff s ILE 30 CO 0.14 -0.27 1.92 0.00 -1.23 0.00 0.00 174.94 175.50 1uff n GLN 31 N 5.11 1.52 -2.48 2.79 1.13 -1.20 0.04 117.38 124.29 1uff n GLN 31 Ca -0.11 -2.07 -0.40 0.00 -1.94 0.00 0.00 57.00 52.48 1uff n GLN 31 Cb 0.47 -3.21 -0.04 0.00 0.11 0.00 0.00 30.24 27.57 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 7.27 3.50 -0.42 5.09 1.01 -1.26 -1.08 120.40 134.51 1uff s VAL 32 Ca 0.62 1.44 -0.10 0.00 0.00 0.00 0.00 61.98 63.94 1uff s VAL 32 Cb 0.09 -3.89 0.08 0.00 0.00 0.00 0.00 36.38 32.66 1uff s VAL 32 CO 0.13 0.29 0.27 -0.62 0.00 0.00 0.00 175.10 175.17 1uff s ASP 33 N -1.00 5.69 -0.49 3.32 2.15 0.09 -1.10 116.67 125.34 1uff s ASP 33 Ca 0.47 -1.48 -0.07 0.00 0.43 0.00 0.00 52.55 51.91 1uff s ASP 33 Cb -0.30 -2.01 -0.16 0.00 -0.30 0.00 0.00 42.92 40.15 1uff s ASP 33 CO 0.39 -0.54 3.30 -0.62 -0.17 0.00 0.00 175.17 177.52 1uff n GLU 34 N 4.95 2.57 0.03 4.34 1.02 -1.26 -3.49 120.64 128.79 1uff n GLU 34 Ca -0.10 -1.58 0.00 0.00 -0.02 0.00 0.00 57.16 55.45 1uff n GLU 34 Cb 0.43 -2.23 0.00 0.00 -0.02 0.00 0.00 31.44 29.62 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 2.46 0.00 -1.63 3.49 5.02 -1.26 -5.05 118.16 121.19 1uff n LYS 35 Ca 0.53 0.00 -0.50 0.00 -2.02 0.00 0.00 58.31 56.32 1uff n LYS 35 Cb 0.68 0.00 -0.05 0.00 -0.02 0.00 0.00 35.03 35.64 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 -2.65 0.06 -4.17 -0.18 -1.04 -1.23 -4.96 114.28 100.12 1uff n THR 36 Ca 0.00 -0.01 -0.32 0.00 -2.04 0.00 0.00 64.05 61.68 1uff n THR 36 Cb 0.00 -1.18 -0.08 0.00 -1.82 0.00 0.00 70.33 67.25 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 1.12 4.41 0.00 12.58 0.11 -1.26 -4.90 120.40 132.46 1uff s VAL 37 Ca 0.84 -0.58 0.00 0.00 -2.93 0.00 0.00 61.98 59.31 1uff s VAL 37 Cb -0.84 -3.02 0.00 0.00 -1.53 0.00 0.00 36.38 30.99 1uff s VAL 37 CO 0.45 0.31 0.00 0.61 -3.33 0.00 0.00 175.10 173.15 1uff n GLY 38 N 1.13 -1.79 3.76 6.54 0.00 -1.26 -5.15 105.19 108.42 1uff n GLY 38 Ca -0.13 0.81 -0.31 0.00 0.00 0.00 0.00 46.02 46.39 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 1.09 2.04 0.00 1.61 0.41 -1.26 -5.03 118.70 117.56 1uff s GLU 39 Ca 0.00 1.02 0.00 0.00 -0.41 0.00 0.00 54.97 55.58 1uff s GLU 39 Cb 0.00 -1.88 0.00 0.00 -1.78 0.00 0.00 34.13 30.47 1uff s GLU 39 CO 0.00 -1.75 0.16 -0.35 -0.49 0.00 0.00 175.26 172.83 1uff n PRO 40 N -3.58 0.00 -2.30 0.39 -0.04 -1.26 -4.36 135.00 123.85 1uff n PRO 40 Ca 0.08 0.15 -0.41 0.00 -0.04 0.00 0.00 63.50 63.29 1uff n PRO 40 Cb 0.54 -0.78 0.00 0.00 -0.04 0.00 0.00 33.50 33.22 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 1.59 5.38 3.16 0.55 0.00 -1.26 -4.89 105.19 109.72 1uff n GLY 41 Ca 0.00 -2.25 -0.13 0.00 0.00 0.00 0.00 46.02 43.65 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 -1.86 -0.28 -0.19 1.61 0.52 -1.26 -4.05 118.94 113.43 1uff s TRP 42 Ca 0.46 0.67 0.01 0.00 0.02 0.00 0.00 56.10 57.25 1uff s TRP 42 Cb 0.16 0.10 0.02 0.00 -1.15 0.00 0.00 33.47 32.59 1uff s TRP 42 CO -0.07 -0.16 -0.18 -0.51 0.02 0.00 0.00 176.95 176.05 1uff s LEU 43 N 0.01 2.29 -0.17 2.99 1.43 -0.21 -4.79 118.68 120.22 1uff s LEU 43 Ca -0.01 -0.66 -0.17 0.00 -1.03 0.00 0.00 54.13 52.25 1uff s LEU 43 Cb -0.02 -1.51 -0.04 0.00 0.03 0.00 0.00 46.19 44.65 1uff s LEU 43 CO 0.01 -0.01 0.45 -0.47 0.23 0.00 0.00 176.35 176.56 1uff s TYR 44 N 1.30 3.42 0.00 0.29 5.04 -1.26 -2.60 117.35 123.54 1uff s TYR 44 Ca 0.04 0.75 0.00 0.00 -2.44 0.00 0.00 57.07 55.42 1uff s TYR 44 Cb -0.14 -2.57 0.00 0.00 0.35 0.00 0.00 41.96 39.61 1uff s TYR 44 CO -0.12 0.03 0.00 0.41 -1.34 0.00 0.00 175.55 174.54 1uff n GLY 45 N 3.66 4.29 2.82 8.97 0.00 -1.20 -0.73 105.19 123.00 1uff n GLY 45 Ca -0.07 -1.73 -0.17 0.00 0.00 0.00 0.00 46.02 44.05 1uff n GLY 45 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1uff s SER 46 N -0.71 1.03 0.43 1.61 1.04 -0.24 -3.91 113.70 112.96 1uff s SER 46 Ca 0.00 0.09 0.05 0.00 0.48 0.00 0.00 55.95 56.58 1uff s SER 46 Cb 0.00 0.36 -0.06 0.00 0.10 0.00 0.00 66.02 66.42 1uff s SER 46 CO 0.00 -0.28 0.01 0.12 0.98 0.00 0.00 173.24 174.07 1uff s PHE 47 N 2.32 2.30 -0.39 5.02 5.36 0.47 -3.23 117.98 129.84 1uff s PHE 47 Ca 0.04 -0.77 -0.34 0.00 -0.96 0.00 0.00 56.93 54.90 1uff s PHE 47 Cb -0.14 -1.70 -0.15 0.00 -0.34 0.00 0.00 43.02 40.70 1uff s PHE 47 CO -0.09 0.35 1.60 1.04 -1.46 0.00 0.00 175.22 176.67 1uff n GLN 48 N -1.03 0.00 -2.67 10.12 6.02 -1.26 0.20 117.38 128.76 1uff n GLN 48 Ca -0.09 0.00 -0.11 0.00 -0.01 0.00 0.00 57.00 56.80 1uff n GLN 48 Cb 0.67 -1.16 -0.02 0.00 1.02 0.00 0.00 30.24 30.75 1uff n GLN 48 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1uff n GLY 49 N 5.45 -0.37 2.70 1.08 0.00 -1.26 -4.82 105.19 107.97 1uff n GLY 49 Ca 0.40 0.02 -0.25 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 -1.96 2.21 -0.20 1.61 0.01 0.52 -5.08 114.94 112.05 1uff s ASN 50 Ca 0.21 -0.48 -0.03 0.00 -0.71 0.00 0.00 52.86 51.85 1uff s ASN 50 Cb -0.12 -0.40 0.06 0.00 0.41 0.00 0.00 41.25 41.20 1uff s ASN 50 CO 0.26 -0.29 0.05 -0.36 -1.51 0.00 0.00 177.10 175.25 1uff s PHE 51 N 2.01 0.85 0.01 2.20 0.08 -1.26 0.18 117.98 122.04 1uff s PHE 51 Ca 0.02 -0.77 -0.00 0.00 0.12 0.00 0.00 56.93 56.30 1uff s PHE 51 Cb -0.15 -0.97 0.00 0.00 -0.57 0.00 0.00 43.02 41.33 1uff s PHE 51 CO -0.07 -0.60 0.01 0.41 -0.10 0.00 0.00 175.22 174.87 1uff n GLY 52 N 5.10 1.82 3.68 4.36 0.00 -1.25 -4.81 105.19 114.08 1uff n GLY 52 Ca -0.08 -0.99 -0.32 0.00 0.00 0.00 0.00 46.02 44.63 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 -8.21 3.03 0.06 1.61 0.52 -0.83 -3.25 118.94 111.87 1uff s TRP 53 Ca 0.00 0.03 -0.02 0.00 0.02 0.00 0.00 56.10 56.14 1uff s TRP 53 Cb -0.00 -1.61 -0.04 0.00 -1.15 0.00 0.00 33.47 30.67 1uff s TRP 53 CO 0.00 0.46 -0.00 -0.59 0.02 0.00 0.00 176.95 176.84 1uff s PHE 54 N -1.17 0.54 0.09 -1.98 -0.12 -1.07 -3.12 117.98 111.15 1uff s PHE 54 Ca 0.22 -1.06 -0.30 0.00 -0.05 0.00 0.00 56.93 55.74 1uff s PHE 54 Cb -0.12 -0.38 -0.06 0.00 -0.63 0.00 0.00 43.02 41.84 1uff s PHE 54 CO 0.13 -0.41 1.15 -1.25 -0.05 0.00 0.00 175.22 174.80 1uff s PRO 55 N -3.93 4.48 -0.84 1.99 0.04 -1.26 -1.04 135.00 134.44 1uff s PRO 55 Ca 0.09 1.73 -0.12 0.00 0.04 0.00 0.00 61.00 62.73 1uff s PRO 55 Cb 0.08 -3.34 -0.09 0.00 0.04 0.00 0.00 34.50 31.18 1uff s PRO 55 CO -0.09 -0.16 2.00 0.00 0.04 0.00 0.00 177.00 178.80 1uff n ASN 57 N 5.60 0.00 -1.93 0.00 5.15 -1.26 -4.87 115.26 117.94 1uff n ASN 57 Ca 0.45 0.00 -0.14 0.00 -0.60 0.00 0.00 54.58 54.29 1uff n ASN 57 Cb 0.24 0.06 -0.01 0.00 -0.53 0.00 0.00 39.78 39.54 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 -2.24 1.02 -3.65 1.20 4.02 -1.15 -4.77 117.16 111.60 1uff n TYR 58 Ca 0.00 -1.69 -0.12 0.00 -0.01 0.00 0.00 57.90 56.08 1uff n TYR 58 Cb 0.00 -1.01 -0.07 0.00 -0.02 0.00 0.00 39.34 38.24 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 -1.39 -0.00 -0.18 -0.72 -7.23 -1.26 -2.54 120.40 107.07 1uff s VAL 59 Ca 0.33 0.00 -0.02 0.00 -1.81 0.00 0.00 61.98 60.49 1uff s VAL 59 Cb 0.22 -0.94 -0.01 0.00 0.56 0.00 0.00 36.38 36.22 1uff s VAL 59 CO -0.04 0.00 -0.09 -1.83 -0.31 0.00 0.00 175.10 172.83 1uff s GLU 60 N 0.71 3.34 -0.45 4.82 4.04 -0.48 -4.86 118.70 125.82 1uff s GLU 60 Ca -0.03 -0.67 -0.28 0.00 0.04 0.00 0.00 54.97 54.04 1uff s GLU 60 Cb -0.05 -2.83 -0.01 0.00 0.02 0.00 0.00 34.13 31.25 1uff s GLU 60 CO -0.05 -0.05 1.76 0.21 -1.84 0.00 0.00 175.26 175.28 1uff s LYS 61 N 1.06 3.12 0.90 -4.83 2.20 -1.26 -2.09 119.74 118.84 1uff s LYS 61 Ca 0.00 1.05 -0.11 0.00 -0.36 0.00 0.00 55.97 56.55 1uff s LYS 61 Cb -0.15 -4.24 0.11 0.00 -1.51 0.00 0.00 37.83 32.05 1uff s LYS 61 CO -0.02 -2.13 0.99 0.00 -0.36 0.00 0.00 175.35 173.84 1uff n MET 62 N 8.65 -0.31 -2.30 4.03 0.00 -1.26 -4.86 117.12 121.06 1uff n MET 62 Ca 0.21 -0.03 -0.39 0.00 0.00 0.00 0.00 57.70 57.49 1uff n MET 62 Cb 0.49 -2.27 -0.03 0.00 0.00 0.00 0.00 33.22 31.41 1uff n MET 62 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 175.97 174.72 1uff s PRO 63 N -4.30 2.93 -0.82 3.17 0.04 -1.26 -4.94 135.00 129.82 1uff s PRO 63 Ca 0.66 0.07 -0.23 0.00 0.04 0.00 0.00 61.00 61.54 1uff s PRO 63 Cb -0.24 -4.39 0.07 0.00 0.04 0.00 0.00 34.50 29.98 1uff s PRO 63 CO 0.59 -2.47 1.20 0.45 0.04 0.00 0.00 177.00 176.81 1uff s SER 64 N 5.93 6.33 -0.11 6.66 0.15 -1.26 -4.94 113.70 126.47 1uff s SER 64 Ca 0.51 -1.15 -0.04 0.00 0.70 0.00 0.00 55.95 55.97 1uff s SER 64 Cb -0.09 -2.49 0.05 0.00 -1.71 0.00 0.00 66.02 61.78 1uff s SER 64 CO 0.15 -1.50 0.23 -0.55 1.20 0.00 0.00 173.24 172.77 1uff s SER 65 N 4.01 0.14 0.31 5.45 0.15 -1.26 -5.16 113.70 117.34 1uff s SER 65 Ca 0.34 0.49 0.05 0.00 0.70 0.00 0.00 55.95 57.53 1uff s SER 65 Cb -0.08 0.47 -0.06 0.00 -1.71 0.00 0.00 66.02 64.64 1uff s SER 65 CO 0.03 -0.20 0.02 -0.70 1.20 0.00 0.00 173.24 173.59 1uff s GLU 66 N 1.84 1.63 0.31 5.44 -6.30 -1.26 -5.16 118.70 115.19 1uff s GLU 66 Ca -0.04 -1.88 0.09 0.00 -2.50 0.00 0.00 54.97 50.64 1uff s GLU 66 Cb -0.11 -0.99 -0.04 0.00 0.00 0.00 0.00 34.13 32.98 1uff s GLU 66 CO -0.08 -0.11 0.09 1.21 0.02 0.00 0.00 175.26 176.39 1uff s ASN 67 N -3.48 4.67 -0.16 -1.70 3.84 -1.26 -5.12 114.94 111.73 1uff s ASN 67 Ca 0.34 -0.70 0.00 0.00 0.21 0.00 0.00 52.86 52.71 1uff s ASN 67 Cb 0.07 -0.81 0.03 0.00 -0.55 0.00 0.00 41.25 40.00 1uff s ASN 67 CO 0.14 -0.17 -0.10 -0.70 -2.79 0.00 0.00 177.10 173.48 1uff s GLU 68 N -3.78 1.84 -0.29 0.43 2.12 -1.26 -4.90 118.70 112.86 1uff s GLU 68 Ca 0.35 -0.54 -0.05 0.00 0.36 0.00 0.00 54.97 55.10 1uff s GLU 68 Cb -0.04 -2.03 0.01 0.00 0.26 0.00 0.00 34.13 32.33 1uff s GLU 68 CO 0.22 -0.33 0.14 1.17 -0.54 0.00 0.00 175.26 175.91 1uff n LYS 69 N 4.82 -2.76 -3.32 4.30 3.00 -1.26 -4.89 118.16 118.05 1uff n LYS 69 Ca -0.14 2.32 -0.46 0.00 -0.00 0.00 0.00 58.31 60.03 1uff n LYS 69 Cb 0.49 -4.64 -0.01 0.00 0.00 0.00 0.00 35.03 30.87 1uff n LYS 69 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1uff s ALA 70 N -1.71 4.51 -0.20 3.14 0.00 -1.26 -4.99 121.76 121.25 1uff s ALA 70 Ca 0.06 -3.66 -0.01 0.00 0.00 0.00 0.00 51.96 48.34 1uff s ALA 70 Cb -0.01 -3.58 0.00 0.00 0.00 0.00 0.00 23.12 19.53 1uff s ALA 70 CO 0.67 -2.26 -0.12 0.14 0.00 0.00 0.00 175.76 174.19 1uff s VAL 71 N -0.69 2.78 -0.50 0.00 -7.23 -1.26 -5.06 120.40 108.44 1uff s VAL 71 Ca 0.28 -0.70 0.03 0.00 -1.81 0.00 0.00 61.98 59.78 1uff s VAL 71 Cb -0.10 -2.22 0.15 0.00 0.56 0.00 0.00 36.38 34.77 1uff s VAL 71 CO -0.08 0.48 0.30 -0.94 -0.31 0.00 0.00 175.10 174.55 1uff s SER 72 N 1.33 3.69 -1.10 4.85 1.04 -1.26 -5.02 113.70 117.22 1uff s SER 72 Ca 0.04 -2.96 -0.18 0.00 0.48 0.00 0.00 55.95 53.33 1uff s SER 72 Cb -0.14 -1.15 -0.06 0.00 0.10 0.00 0.00 66.02 64.77 1uff s SER 72 CO -0.07 -0.22 2.06 -0.81 0.98 0.00 0.00 173.24 175.18 1uff n PRO 73 N 3.11 2.16 -3.92 4.02 -0.04 -1.26 -4.79 135.00 134.27 1uff n PRO 73 Ca 0.13 -2.24 -0.30 0.00 -0.04 0.00 0.00 63.50 61.04 1uff n PRO 73 Cb 0.36 -3.13 -0.14 0.00 -0.04 0.00 0.00 33.50 30.55 1uff n PRO 73 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1uff s LYS 74 N 4.22 1.75 -0.88 0.54 3.01 -1.26 -5.04 119.74 122.08 1uff s LYS 74 Ca 0.53 -2.36 -0.25 0.00 -1.01 0.00 0.00 55.97 52.88 1uff s LYS 74 Cb 0.13 -3.11 -0.04 0.00 -1.01 0.00 0.00 37.83 33.81 1uff s LYS 74 CO 0.03 -1.09 1.89 0.21 0.51 0.00 0.00 175.35 176.90 1uff s LYS 75 N 0.06 2.65 0.46 1.68 2.36 -1.26 -4.93 119.74 120.76 1uff s LYS 75 Ca 0.16 -0.28 0.04 0.00 -2.55 0.00 0.00 55.97 53.34 1uff s LYS 75 Cb -0.24 -5.02 0.01 0.00 -1.05 0.00 0.00 37.83 31.53 1uff s LYS 75 CO -0.02 -3.21 0.65 0.00 1.55 0.00 0.00 175.35 174.32 1uff s ALA 76 N 9.54 4.09 -0.05 3.13 0.00 -1.26 -5.11 121.76 132.10 1uff s ALA 76 Ca 0.68 -1.39 0.02 0.00 0.00 0.00 0.00 51.96 51.27 1uff s ALA 76 Cb -0.07 -1.91 0.01 0.00 0.00 0.00 0.00 23.12 21.16 1uff s ALA 76 CO 0.01 -0.45 -0.10 -1.17 0.00 0.00 0.00 175.76 174.05 1uff s LEU 77 N -4.52 1.62 -0.00 0.00 0.20 -1.26 -5.14 118.68 109.57 1uff s LEU 77 Ca 0.53 -0.22 0.03 0.00 0.69 0.00 0.00 54.13 55.16 1uff s LEU 77 Cb -0.10 -0.65 -0.03 0.00 -0.43 0.00 0.00 46.19 44.97 1uff s LEU 77 CO 0.36 0.03 -0.07 -0.76 -0.29 0.00 0.00 176.35 175.61 1uff s LEU 78 N 0.55 3.13 0.60 -0.68 1.43 -1.26 -5.12 118.68 117.34 1uff s LEU 78 Ca -0.10 -0.15 -0.15 0.00 -1.03 0.00 0.00 54.13 52.70 1uff s LEU 78 Cb -0.13 -1.79 -0.03 0.00 0.03 0.00 0.00 46.19 44.27 1uff s LEU 78 CO 0.02 0.29 1.05 -2.16 0.23 0.00 0.00 176.35 175.78 1uff s PRO 79 N -1.36 3.33 1.05 1.29 0.04 -1.26 -5.05 135.00 133.04 1uff s PRO 79 Ca 0.16 1.14 -0.17 0.00 0.04 0.00 0.00 61.00 62.17 1uff s PRO 79 Cb -0.11 -2.04 0.23 0.00 0.04 0.00 0.00 34.50 32.62 1uff s PRO 79 CO 0.07 -0.80 1.21 -1.25 0.04 0.00 0.00 177.00 176.27 1uff s PRO 80 N -4.23 -0.06 -0.30 0.56 0.04 -1.26 -5.09 135.00 124.66 1uff s PRO 80 Ca 0.62 -0.16 -0.10 0.00 0.04 0.00 0.00 61.00 61.40 1uff s PRO 80 Cb -0.15 -1.74 0.13 0.00 0.04 0.00 0.00 34.50 32.78 1uff s PRO 80 CO 0.39 -2.92 0.68 -0.08 0.04 0.00 0.00 177.00 175.11 1uff s THR 81 N -3.43 -0.96 0.45 1.26 -1.32 -1.26 -5.17 115.64 105.20 1uff s THR 81 Ca 0.71 0.00 0.03 0.00 -1.21 0.00 0.00 61.69 61.22 1uff s THR 81 Cb -0.08 -1.00 -0.02 0.00 -1.51 0.00 0.00 72.50 69.89 1uff s THR 81 CO 0.54 0.00 0.08 0.68 -2.21 0.00 0.00 174.62 173.71 1uff s VAL 82 N 2.86 0.85 0.23 5.08 -7.23 -1.26 -5.17 120.40 115.76 1uff s VAL 82 Ca -0.05 -2.00 -0.04 0.00 -1.81 0.00 0.00 61.98 58.08 1uff s VAL 82 Cb -0.12 -2.30 -0.03 0.00 0.56 0.00 0.00 36.38 34.50 1uff s VAL 82 CO -0.19 0.00 0.25 -0.44 -0.31 0.00 0.00 175.10 174.41 1uff s SER 83 N -3.71 0.22 -0.02 4.85 0.01 -1.26 -5.18 113.70 108.61 1uff s SER 83 Ca 0.17 -1.29 -0.28 0.00 1.31 0.00 0.00 55.95 55.86 1uff s SER 83 Cb 0.02 0.46 0.06 0.00 0.21 0.00 0.00 66.02 66.78 1uff s SER 83 CO 0.10 -0.96 0.62 -0.22 0.41 0.00 0.00 173.24 173.20 1uff s LEU 84 N -3.14 -0.47 0.20 2.44 2.96 -1.26 -5.18 118.68 114.23 1uff s LEU 84 Ca 0.34 0.54 -0.20 0.00 -0.22 0.00 0.00 54.13 54.59 1uff s LEU 84 Cb 0.04 2.40 0.04 0.00 0.50 0.00 0.00 46.19 49.17 1uff s LEU 84 CO 0.13 -0.64 0.58 -0.94 -1.32 0.00 0.00 176.35 174.15 1uff s SER 85 N -1.44 -0.36 0.22 3.68 1.04 -1.26 -5.18 113.70 110.39 1uff s SER 85 Ca -0.09 -0.35 -0.22 0.00 0.48 0.00 0.00 55.95 55.77 1uff s SER 85 Cb -0.01 0.61 0.06 0.00 0.10 0.00 0.00 66.02 66.79 1uff s SER 85 CO 0.06 -1.07 0.95 0.00 0.98 0.00 0.00 173.24 174.15 1uff s ALA 86 N -3.84 -1.44 -0.29 5.32 0.00 -1.26 -5.18 121.76 115.07 1uff s ALA 86 Ca 0.07 -0.24 -0.22 0.00 0.00 0.00 0.00 51.96 51.57 1uff s ALA 86 Cb -0.02 0.71 0.16 0.00 0.00 0.00 0.00 23.12 23.97 1uff s ALA 86 CO -0.05 -1.04 1.18 -0.08 0.00 0.00 0.00 175.76 175.77 1uff s THR 87 N -2.73 0.00 0.37 0.00 -1.32 -1.26 -5.18 115.64 105.52 1uff s THR 87 Ca 0.16 0.00 0.04 0.00 -1.21 0.00 0.00 61.69 60.68 1uff s THR 87 Cb -0.03 -1.00 -0.04 0.00 -1.51 0.00 0.00 72.50 69.92 1uff s THR 87 CO 0.05 0.00 0.08 -0.55 -2.21 0.00 0.00 174.62 172.00 1uff s SER 88 N 0.52 2.64 -0.25 8.08 0.15 -1.26 -5.16 113.70 118.42 1uff s SER 88 Ca 0.00 -1.51 -0.06 0.00 0.70 0.00 0.00 55.95 55.08 1uff s SER 88 Cb -0.04 0.19 0.12 0.00 -1.71 0.00 0.00 66.02 64.58 1uff s SER 88 CO -0.11 -0.75 0.51 -0.83 1.20 0.00 0.00 173.24 173.26 1uff s GLY 89 N -3.56 -0.58 1.07 9.45 0.00 -1.26 -5.17 107.32 107.28 1uff s GLY 89 Ca 0.30 1.73 -0.17 0.00 0.00 0.00 0.00 44.72 46.57 1uff s GLY 89 CO 0.14 2.80 1.22 2.56 0.00 0.00 0.00 173.10 179.82 1uff s PRO 90 N 2.73 -0.23 0.24 2.90 0.04 -1.26 -5.10 135.00 134.33 1uff s PRO 90 Ca 0.03 -0.22 0.01 0.00 0.04 0.00 0.00 61.00 60.85 1uff s PRO 90 Cb -0.13 -1.73 -0.04 0.00 0.04 0.00 0.00 34.50 32.64 1uff s PRO 90 CO -0.16 -3.02 0.14 -1.54 0.04 0.00 0.00 177.00 172.45 1uff s SER 91 N -4.39 0.78 0.24 6.66 1.04 -1.26 -5.18 113.70 111.59 1uff s SER 91 Ca 0.72 -1.45 -0.06 0.00 0.48 0.00 0.00 55.95 55.65 1uff s SER 91 Cb -0.07 0.34 -0.02 0.00 0.10 0.00 0.00 66.02 66.37 1uff s SER 91 CO 0.54 -0.84 0.31 -0.94 0.98 0.00 0.00 173.24 173.30 1uff s SER 92 N -3.25 0.17 0.00 7.02 1.04 -1.26 -5.38 113.70 112.04 1uff s SER 92 Ca 0.38 -1.22 0.00 0.00 0.48 0.00 0.00 55.95 55.59 1uff s SER 92 Cb 0.07 0.50 0.00 0.00 0.10 0.00 0.00 66.02 66.68 1uff s SER 92 CO 0.15 -1.01 0.00 0.61 0.98 0.00 0.00 173.24 173.96