#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 -0.60 -0.59 1.61 0.15 -1.26 -5.02 113.70 107.98 1uff s SER 2 Ca 0.00 0.34 -0.20 0.00 0.70 0.00 0.00 55.95 56.80 1uff s SER 2 Cb 0.00 1.49 0.03 0.00 -1.71 0.00 0.00 66.02 65.83 1uff s SER 2 CO 0.00 -0.11 0.64 -0.24 1.20 0.00 0.00 173.24 174.73 1uff n SER 3 N 5.44 -5.91 -1.65 5.45 2.88 -1.26 -4.52 113.62 114.06 1uff n SER 3 Ca -0.05 -0.30 -0.01 0.00 -1.33 0.00 0.00 58.87 57.19 1uff n SER 3 Cb 0.54 -2.60 -0.01 0.00 -0.75 0.00 0.00 64.21 61.39 1uff n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1uff n GLY 4 N -0.82 -3.37 4.03 0.46 0.00 -1.26 -5.08 105.19 99.15 1uff n GLY 4 Ca -0.12 -0.03 -0.19 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.12 5.21 0.14 1.61 1.04 -1.26 -4.84 113.70 115.48 1uff s SER 5 Ca -0.05 -0.76 0.00 0.00 0.48 0.00 0.00 55.95 55.62 1uff s SER 5 Cb 0.00 0.11 0.00 0.00 0.10 0.00 0.00 66.02 66.23 1uff s SER 5 CO 0.13 -1.23 0.00 -1.20 0.98 0.00 0.00 173.24 171.92 1uff n SER 6 N -2.16 0.70 -0.38 7.02 7.64 -1.26 -5.05 113.62 120.13 1uff n SER 6 Ca 0.14 0.21 0.00 0.00 1.01 0.00 0.00 58.87 60.23 1uff n SER 6 Cb 0.61 -0.13 0.00 0.00 -1.01 0.00 0.00 64.21 63.69 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 2.94 -2.13 3.20 0.23 0.00 -1.26 -4.86 105.19 103.32 1uff n GLY 7 Ca 0.00 -0.89 -0.24 0.00 0.00 0.00 0.00 46.02 44.89 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 1.62 -0.13 1.61 1.51 0.40 -3.47 117.35 118.90 1uff s TYR 8 Ca 0.00 -0.35 -0.06 0.00 -1.01 0.00 0.00 57.07 55.65 1uff s TYR 8 Cb 0.00 -0.99 -0.04 0.00 -0.11 0.00 0.00 41.96 40.82 1uff s TYR 8 CO 0.00 0.05 0.10 0.50 -1.11 0.00 0.00 175.55 175.09 1uff s ARG 9 N -0.95 3.46 -0.16 -0.62 3.52 -1.11 0.17 118.95 123.26 1uff s ARG 9 Ca 0.06 -0.22 -0.29 0.00 -0.13 0.00 0.00 55.73 55.15 1uff s ARG 9 Cb -0.08 -3.13 -0.01 0.00 -1.56 0.00 0.00 34.95 30.17 1uff s ARG 9 CO 0.01 0.67 1.21 0.00 -0.81 0.00 0.00 175.30 176.38 1uff s ALA 10 N -0.74 3.64 -0.02 6.12 0.00 -1.06 0.84 121.76 130.53 1uff s ALA 10 Ca 0.13 0.42 -0.22 0.00 0.00 0.00 0.00 51.96 52.29 1uff s ALA 10 Cb -0.12 -3.59 -0.15 0.00 0.00 0.00 0.00 23.12 19.26 1uff s ALA 10 CO 0.03 -1.09 1.00 -0.07 0.00 0.00 0.00 175.76 175.63 1uff h LEU 11 N 9.45 -0.29 -9.07 0.00 3.38 0.47 -2.66 115.31 116.59 1uff h LEU 11 Ca -0.26 -0.24 -0.54 0.00 0.09 0.00 0.00 57.88 56.93 1uff h LEU 11 Cb 1.10 0.07 -0.14 0.00 0.09 0.00 0.00 40.66 41.79 1uff h LEU 11 CO 0.96 0.17 -0.75 -0.31 0.09 0.00 0.00 178.44 178.61 1uff s TYR 12 N -3.94 2.03 -0.30 1.13 1.51 -1.22 -4.53 117.35 112.03 1uff s TYR 12 Ca -0.13 -0.44 -0.29 0.00 -1.01 0.00 0.00 57.07 55.20 1uff s TYR 12 Cb 0.01 -0.91 -0.00 0.00 -0.11 0.00 0.00 41.96 40.95 1uff s TYR 12 CO 0.48 0.55 1.35 -1.25 -1.11 0.00 0.00 175.55 175.57 1uff s PRO 13 N -3.57 3.87 0.08 -1.71 0.04 -1.26 -4.17 135.00 128.28 1uff s PRO 13 Ca 0.27 1.27 0.08 0.00 0.04 0.00 0.00 61.00 62.66 1uff s PRO 13 Cb -0.03 -3.91 -0.04 0.00 0.04 0.00 0.00 34.50 30.56 1uff s PRO 13 CO 0.11 -1.18 -0.16 0.12 0.04 0.00 0.00 177.00 175.94 1uff s PHE 14 N 4.56 2.61 0.20 0.56 5.36 -0.97 -4.96 117.98 125.35 1uff s PHE 14 Ca 0.58 -0.22 0.06 0.00 -0.96 0.00 0.00 56.93 56.40 1uff s PHE 14 Cb -0.17 -1.42 -0.04 0.00 -0.34 0.00 0.00 43.02 41.05 1uff s PHE 14 CO 0.25 0.35 0.12 -1.83 -1.46 0.00 0.00 175.22 172.65 1uff s GLU 15 N -1.88 2.77 0.31 10.12 1.03 -1.26 -2.47 118.70 127.32 1uff s GLU 15 Ca 0.18 -1.02 0.07 0.00 0.03 0.00 0.00 54.97 54.23 1uff s GLU 15 Cb -0.11 -2.53 -0.03 0.00 -0.80 0.00 0.00 34.13 30.67 1uff s GLU 15 CO 0.09 0.44 0.30 0.00 -1.33 0.00 0.00 175.26 174.77 1uff s ALA 16 N -1.92 3.85 -2.04 -0.84 0.00 -1.26 -4.86 121.76 114.69 1uff s ALA 16 Ca 0.31 -1.53 0.19 0.00 0.00 0.00 0.00 51.96 50.93 1uff s ALA 16 Cb -0.09 -1.33 0.54 0.00 0.00 0.00 0.00 23.12 22.24 1uff s ALA 16 CO 0.23 0.08 1.45 0.54 0.00 0.00 0.00 175.76 178.05 1uff n ARG 17 N -1.37 2.39 -2.81 0.00 1.74 -1.26 -4.98 116.66 110.37 1uff n ARG 17 Ca -0.04 -2.16 -0.05 0.00 -0.77 0.00 0.00 57.85 54.83 1uff n ARG 17 Cb 0.59 -1.47 0.01 0.00 -1.02 0.00 0.00 32.46 30.56 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 1.26 -7.98 0.00 0.55 2.85 -1.26 -4.92 115.26 105.76 1uff n ASN 18 Ca 0.20 0.87 0.00 0.00 -0.11 0.00 0.00 54.58 55.54 1uff n ASN 18 Cb 0.51 -5.34 0.00 0.00 1.24 0.00 0.00 39.78 36.19 1uff n ASN 18 CO 0.00 0.00 0.00 1.57 -2.11 0.00 0.00 177.26 176.72 1uff n HIS 19 N 0.09 0.00 -1.90 1.20 -0.00 -1.26 -4.95 115.22 108.40 1uff n HIS 19 Ca 0.07 0.00 0.03 0.00 0.46 0.00 0.00 57.72 58.28 1uff n HIS 19 Cb 0.29 0.00 0.05 0.00 -0.12 0.00 0.00 29.99 30.21 1uff n HIS 19 CO 0.00 0.00 0.00 -0.40 0.46 0.00 0.00 176.34 176.40 1uff n ASP 20 N 0.00 0.79 -4.51 0.26 5.68 -1.26 -5.05 116.55 112.46 1uff n ASP 20 Ca 0.00 -2.36 -0.25 0.00 -0.50 0.00 0.00 54.79 51.68 1uff n ASP 20 Cb 0.00 -0.29 -0.10 0.00 -1.14 0.00 0.00 41.12 39.59 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 -0.80 1.82 0.14 0.11 2.02 -1.26 -0.32 118.70 120.41 1uff s GLU 21 Ca 0.16 -1.53 0.09 0.00 0.02 0.00 0.00 54.97 53.71 1uff s GLU 21 Cb 0.16 -1.94 -0.04 0.00 0.10 0.00 0.00 34.13 32.41 1uff s GLU 21 CO -0.04 0.38 -0.13 1.41 0.02 0.00 0.00 175.26 176.90 1uff s MET 22 N -3.15 1.96 -0.10 1.61 -2.45 -1.22 -4.51 119.30 111.44 1uff s MET 22 Ca 0.26 -1.18 0.03 0.00 -1.25 0.00 0.00 55.69 53.55 1uff s MET 22 Cb -0.07 -2.17 -0.01 0.00 1.25 0.00 0.00 34.83 33.83 1uff s MET 22 CO 0.14 0.47 -0.20 -1.12 1.05 0.00 0.00 175.02 175.37 1uff s SER 23 N -2.43 3.49 0.29 1.11 0.01 -1.26 -4.00 113.70 110.90 1uff s SER 23 Ca 0.21 -0.44 -0.10 0.00 1.31 0.00 0.00 55.95 56.94 1uff s SER 23 Cb -0.10 -1.32 0.00 0.00 0.21 0.00 0.00 66.02 64.81 1uff s SER 23 CO 0.13 0.19 0.50 0.72 0.41 0.00 0.00 173.24 175.19 1uff s PHE 24 N 0.15 0.56 0.07 2.43 -0.12 -1.03 -4.99 117.98 115.06 1uff s PHE 24 Ca -0.11 -0.91 0.07 0.00 -0.05 0.00 0.00 56.93 55.94 1uff s PHE 24 Cb -0.16 0.15 -0.03 0.00 -0.63 0.00 0.00 43.02 42.35 1uff s PHE 24 CO 0.06 -1.08 -0.19 -0.80 -0.05 0.00 0.00 175.22 173.16 1uff s ASN 25 N -3.09 2.32 0.18 1.98 0.01 -1.26 -2.29 114.94 112.79 1uff s ASN 25 Ca 0.25 -0.60 -0.33 0.00 -0.71 0.00 0.00 52.86 51.47 1uff s ASN 25 Cb -0.01 -0.15 -0.15 0.00 0.41 0.00 0.00 41.25 41.36 1uff s ASN 25 CO 0.12 0.08 1.41 -1.54 -1.51 0.00 0.00 177.10 175.66 1uff n SER 26 N 1.46 2.43 -0.17 -1.22 3.41 -1.26 -3.18 113.62 115.09 1uff n SER 26 Ca -0.19 1.12 0.00 0.00 -0.26 0.00 0.00 58.87 59.54 1uff n SER 26 Cb 0.54 -1.35 0.00 0.00 -0.26 0.00 0.00 64.21 63.14 1uff n SER 26 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1uff n GLY 27 N 2.59 0.90 2.74 5.00 0.00 -1.00 -4.96 105.19 110.46 1uff n GLY 27 Ca 0.15 -0.19 -0.16 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.17 0.37 -0.18 1.61 1.01 -1.19 -5.01 116.67 111.11 1uff s ASP 28 Ca 0.00 0.05 -0.29 0.00 0.71 0.00 0.00 52.55 53.02 1uff s ASP 28 Cb 0.00 -0.09 -0.01 0.00 1.01 0.00 0.00 42.92 43.83 1uff s ASP 28 CO 0.00 -0.16 1.24 -0.63 0.21 0.00 0.00 175.17 175.83 1uff s ILE 29 N 1.39 4.32 -0.13 0.77 -1.09 -1.26 -2.56 121.20 122.64 1uff s ILE 29 Ca -0.05 1.59 -0.03 0.00 -2.23 0.00 0.00 60.65 59.92 1uff s ILE 29 Cb -0.13 -4.05 -0.03 0.00 -1.58 0.00 0.00 42.46 36.67 1uff s ILE 29 CO -0.03 -0.17 -0.01 -0.63 -1.23 0.00 0.00 174.94 172.88 1uff s ILE 30 N 3.53 4.19 -0.80 2.92 1.01 0.46 -4.91 121.20 127.59 1uff s ILE 30 Ca 0.54 -0.27 -0.19 0.00 0.00 0.00 0.00 60.65 60.72 1uff s ILE 30 Cb -0.21 -2.81 0.12 0.00 0.01 0.00 0.00 42.46 39.57 1uff s ILE 30 CO 0.14 0.53 0.99 -1.10 0.00 0.00 0.00 174.94 175.50 1uff s GLN 31 N -0.14 3.39 0.49 2.79 1.11 -1.21 0.15 119.66 126.24 1uff s GLN 31 Ca 0.04 -1.52 -0.18 0.00 0.01 0.00 0.00 55.36 53.71 1uff s GLN 31 Cb -0.13 -4.60 -0.09 0.00 -1.01 0.00 0.00 33.01 27.19 1uff s GLN 31 CO 0.02 -1.71 0.99 0.08 0.01 0.00 0.00 175.29 174.68 1uff s VAL 32 N 2.82 4.30 -0.45 1.09 1.01 -1.26 -0.65 120.40 127.26 1uff s VAL 32 Ca 0.25 1.26 0.03 0.00 0.00 0.00 0.00 61.98 63.52 1uff s VAL 32 Cb -0.11 -3.60 0.12 0.00 0.00 0.00 0.00 36.38 32.78 1uff s VAL 32 CO -0.02 -0.48 0.20 -0.62 0.00 0.00 0.00 175.10 174.18 1uff s ASP 33 N -2.59 4.18 -0.92 3.32 2.15 -0.04 -4.14 116.67 118.64 1uff s ASP 33 Ca 0.62 -2.65 -0.08 0.00 0.43 0.00 0.00 52.55 50.86 1uff s ASP 33 Cb -0.11 -1.41 -0.16 0.00 -0.30 0.00 0.00 42.92 40.94 1uff s ASP 33 CO 0.24 -0.28 3.20 -0.62 -0.17 0.00 0.00 175.17 177.54 1uff n GLU 34 N 3.56 2.92 0.00 4.34 -0.58 -1.26 -3.23 120.64 126.40 1uff n GLU 34 Ca 0.05 -1.66 0.00 0.00 -0.42 0.00 0.00 57.16 55.13 1uff n GLU 34 Cb 0.35 -2.45 0.00 0.00 -0.57 0.00 0.00 31.44 28.78 1uff n GLU 34 CO 0.00 0.00 0.00 1.17 -0.48 0.00 0.00 177.13 177.82 1uff n LYS 35 N 3.14 0.00 -1.68 3.49 4.81 -1.26 -5.09 118.16 121.58 1uff n LYS 35 Ca 0.62 0.00 -0.46 0.00 -0.87 0.00 0.00 58.31 57.60 1uff n LYS 35 Cb 0.51 -0.08 -0.04 0.00 0.02 0.00 0.00 35.03 35.44 1uff n LYS 35 CO 0.00 0.00 0.00 2.41 1.17 0.00 0.00 177.40 180.98 1uff n THR 36 N -2.20 0.38 -1.86 3.15 -1.04 -1.20 -4.91 114.28 106.60 1uff n THR 36 Ca 0.00 -0.07 -0.37 0.00 -2.04 0.00 0.00 64.05 61.57 1uff n THR 36 Cb 0.00 -1.83 0.04 0.00 -1.82 0.00 0.00 70.33 66.73 1uff n THR 36 CO 0.00 0.00 0.00 0.68 -0.64 0.00 0.00 175.07 175.11 1uff s VAL 37 N 2.91 2.27 0.00 12.58 -7.23 -1.26 -4.92 120.40 124.75 1uff s VAL 37 Ca 0.87 0.19 0.00 0.00 -1.81 0.00 0.00 61.98 61.22 1uff s VAL 37 Cb -0.64 -3.09 0.00 0.00 0.56 0.00 0.00 36.38 33.21 1uff s VAL 37 CO 0.45 -0.02 0.00 0.61 -0.31 0.00 0.00 175.10 175.83 1uff n GLY 38 N 0.70 -0.64 3.02 2.32 0.00 -1.26 -5.08 105.19 104.26 1uff n GLY 38 Ca 0.12 -1.18 -0.36 0.00 0.00 0.00 0.00 46.02 44.60 1uff n GLY 38 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1uff n GLU 39 N -0.64 -0.02 0.07 1.61 4.71 -1.26 -4.93 120.64 120.18 1uff n GLU 39 Ca 0.00 -0.00 -0.04 0.00 -0.01 0.00 0.00 57.16 57.11 1uff n GLU 39 Cb 0.00 -1.05 -0.02 0.00 -1.01 0.00 0.00 31.44 29.36 1uff n GLU 39 CO 0.00 0.00 0.00 -1.00 0.09 0.00 0.00 177.13 176.22 1uff h PRO 40 N -1.03 -0.24 -2.05 3.49 0.13 -2.01 -3.33 132.00 126.95 1uff h PRO 40 Ca -0.44 0.02 -0.26 0.00 -0.87 0.00 0.00 66.00 64.45 1uff h PRO 40 Cb 1.30 0.06 -0.08 0.00 0.13 0.00 0.00 31.00 32.41 1uff h PRO 40 CO 0.24 -0.16 -0.08 0.41 -0.23 0.00 0.00 178.00 178.17 1uff n GLY 41 N 1.01 3.25 3.38 1.56 0.00 -1.26 -4.69 105.19 108.43 1uff n GLY 41 Ca -0.03 -1.32 -0.07 0.00 0.00 0.00 0.00 46.02 44.60 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 0.66 -0.90 -0.24 1.61 0.52 -1.25 -3.69 118.94 115.65 1uff s TRP 42 Ca 0.66 1.70 -0.05 0.00 0.02 0.00 0.00 56.10 58.43 1uff s TRP 42 Cb 0.32 0.43 -0.00 0.00 -1.15 0.00 0.00 33.47 33.07 1uff s TRP 42 CO -0.03 -0.50 -0.01 -0.51 0.02 0.00 0.00 176.95 175.92 1uff s LEU 43 N 2.36 3.17 -0.35 2.99 1.43 -0.60 -4.65 118.68 123.03 1uff s LEU 43 Ca -0.05 -0.48 -0.27 0.00 -1.03 0.00 0.00 54.13 52.30 1uff s LEU 43 Cb -0.11 -1.78 0.02 0.00 0.03 0.00 0.00 46.19 44.35 1uff s LEU 43 CO -0.15 -0.06 1.00 -0.47 0.23 0.00 0.00 176.35 176.90 1uff s TYR 44 N 1.48 3.11 0.19 0.29 5.04 -1.26 -2.92 117.35 123.28 1uff s TYR 44 Ca 0.05 0.98 0.09 0.00 -2.44 0.00 0.00 57.07 55.74 1uff s TYR 44 Cb -0.15 -3.68 -0.04 0.00 0.35 0.00 0.00 41.96 38.44 1uff s TYR 44 CO -0.01 -0.80 -0.17 0.20 -1.34 0.00 0.00 175.55 173.42 1uff s GLY 45 N 1.78 1.46 -0.24 8.97 0.00 -1.14 -0.86 107.32 117.29 1uff s GLY 45 Ca 0.42 -1.58 -0.01 0.00 0.00 0.00 0.00 44.72 43.54 1uff s GLY 45 CO 0.17 -1.65 -0.08 -0.56 0.00 0.00 0.00 173.10 170.99 1uff s SER 46 N -2.94 4.23 0.44 1.64 0.01 0.17 -3.38 113.70 113.87 1uff s SER 46 Ca 0.19 -0.88 0.06 0.00 1.31 0.00 0.00 55.95 56.63 1uff s SER 46 Cb -0.04 -1.64 -0.05 0.00 0.21 0.00 0.00 66.02 64.49 1uff s SER 46 CO 0.08 -0.12 0.08 0.12 0.41 0.00 0.00 173.24 173.81 1uff s PHE 47 N 1.31 2.35 -0.39 2.43 5.36 0.45 -3.28 117.98 126.21 1uff s PHE 47 Ca 0.00 -0.72 -0.35 0.00 -0.96 0.00 0.00 56.93 54.90 1uff s PHE 47 Cb -0.17 -1.80 -0.15 0.00 -0.34 0.00 0.00 43.02 40.56 1uff s PHE 47 CO -0.05 0.27 1.58 1.04 -1.46 0.00 0.00 175.22 176.60 1uff n GLN 48 N -1.15 0.00 -2.77 10.12 6.02 -1.26 0.19 117.38 128.52 1uff n GLN 48 Ca -0.07 0.00 -0.13 0.00 -0.01 0.00 0.00 57.00 56.79 1uff n GLN 48 Cb 0.66 -1.18 -0.02 0.00 1.02 0.00 0.00 30.24 30.72 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 5.21 -0.36 2.72 1.08 0.00 -1.26 -4.83 105.19 107.74 1uff n GLY 49 Ca 0.39 0.02 -0.23 0.00 0.00 0.00 0.00 46.02 46.20 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 -2.03 1.70 -0.16 1.61 0.01 0.51 -5.11 114.94 111.47 1uff s ASN 50 Ca 0.25 -0.19 -0.03 0.00 -0.71 0.00 0.00 52.86 52.19 1uff s ASN 50 Cb -0.15 -0.34 0.05 0.00 0.41 0.00 0.00 41.25 41.22 1uff s ASN 50 CO 0.31 -0.24 0.04 -0.36 -1.51 0.00 0.00 177.10 175.34 1uff s PHE 51 N 2.04 0.80 0.00 2.20 0.08 -1.26 0.17 117.98 122.01 1uff s PHE 51 Ca 0.04 -0.60 0.00 0.00 0.12 0.00 0.00 56.93 56.49 1uff s PHE 51 Cb -0.13 -0.92 0.00 0.00 -0.57 0.00 0.00 43.02 41.40 1uff s PHE 51 CO -0.05 -0.53 0.00 0.41 -0.10 0.00 0.00 175.22 174.95 1uff n GLY 52 N 5.11 1.70 3.48 4.36 0.00 -1.22 -4.81 105.19 113.81 1uff n GLY 52 Ca -0.08 -0.97 -0.33 0.00 0.00 0.00 0.00 46.02 44.64 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 -7.62 2.77 0.19 1.61 0.52 0.57 -2.87 118.94 114.11 1uff s TRP 53 Ca 0.00 -0.21 0.07 0.00 0.02 0.00 0.00 56.10 55.97 1uff s TRP 53 Cb 0.00 -1.69 -0.05 0.00 -1.15 0.00 0.00 33.47 30.58 1uff s TRP 53 CO 0.00 0.14 -0.12 -0.59 0.02 0.00 0.00 176.95 176.39 1uff s PHE 54 N -0.52 1.60 0.09 -1.98 -0.12 -1.15 -3.45 117.98 112.45 1uff s PHE 54 Ca 0.07 -0.64 -0.30 0.00 -0.05 0.00 0.00 56.93 56.01 1uff s PHE 54 Cb -0.12 -0.78 -0.06 0.00 -0.63 0.00 0.00 43.02 41.44 1uff s PHE 54 CO 0.02 0.27 1.15 -1.25 -0.05 0.00 0.00 175.22 175.36 1uff s PRO 55 N -3.68 4.49 -0.81 1.99 0.04 -1.26 -1.55 135.00 134.20 1uff s PRO 55 Ca 0.22 1.73 -0.25 0.00 0.04 0.00 0.00 61.00 62.73 1uff s PRO 55 Cb 0.01 -3.33 -0.01 0.00 0.04 0.00 0.00 34.50 31.20 1uff s PRO 55 CO 0.06 -0.15 1.72 0.00 0.04 0.00 0.00 177.00 178.67 1uff n ASN 57 N 11.91 0.00 -0.20 0.00 5.15 -1.26 -4.93 115.26 125.93 1uff n ASN 57 Ca 0.27 0.00 0.10 0.00 -0.60 0.00 0.00 54.58 54.35 1uff n ASN 57 Cb 0.50 0.00 0.50 0.00 -0.53 0.00 0.00 39.78 40.25 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 0.00 0.07 -4.40 1.20 4.01 -1.19 -4.81 117.16 112.04 1uff n TYR 58 Ca 0.00 -0.04 -0.24 0.00 -0.16 0.00 0.00 57.90 57.46 1uff n TYR 58 Cb 0.00 0.00 -0.09 0.00 -0.31 0.00 0.00 39.34 38.94 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 -1.93 2.81 -0.29 -0.72 -7.23 -1.26 0.11 120.40 111.90 1uff s VAL 59 Ca 0.30 -2.14 -0.03 0.00 -1.81 0.00 0.00 61.98 58.30 1uff s VAL 59 Cb 0.15 -2.46 0.10 0.00 0.56 0.00 0.00 36.38 34.72 1uff s VAL 59 CO 0.24 -0.33 0.11 -1.83 -0.31 0.00 0.00 175.10 172.98 1uff s GLU 60 N -3.38 0.43 -0.19 4.82 4.04 0.25 -4.76 118.70 119.89 1uff s GLU 60 Ca 0.29 -0.72 -0.40 0.00 0.04 0.00 0.00 54.97 54.18 1uff s GLU 60 Cb -0.06 -1.58 -0.16 0.00 0.02 0.00 0.00 34.13 32.34 1uff s GLU 60 CO 0.16 -0.97 1.63 1.17 -1.84 0.00 0.00 175.26 175.41 1uff n LYS 61 N 5.08 1.10 -3.24 -4.83 4.81 -1.26 -2.74 118.16 117.07 1uff n LYS 61 Ca -0.05 0.40 -0.24 0.00 -0.87 0.00 0.00 58.31 57.55 1uff n LYS 61 Cb 0.43 -2.07 -0.01 0.00 0.02 0.00 0.00 35.03 33.40 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 2.74 3.44 0.23 1.64 -1.94 -1.23 -4.93 119.30 119.25 1uff s MET 62 Ca 0.95 -0.29 -0.30 0.00 -1.71 0.00 0.00 55.69 54.35 1uff s MET 62 Cb -1.06 -2.61 -0.09 0.00 2.01 0.00 0.00 34.83 33.08 1uff s MET 62 CO 0.62 0.05 1.10 -1.25 -0.01 0.00 0.00 175.02 175.52 1uff s PRO 63 N -4.40 4.63 -0.05 2.03 0.04 -1.26 -4.95 135.00 131.03 1uff s PRO 63 Ca 0.42 1.76 -0.02 0.00 0.04 0.00 0.00 61.00 63.19 1uff s PRO 63 Cb -0.10 -3.23 0.03 0.00 0.04 0.00 0.00 34.50 31.24 1uff s PRO 63 CO 0.37 0.16 0.06 0.45 0.04 0.00 0.00 177.00 178.08 1uff s SER 64 N -0.53 1.23 -0.30 6.66 0.15 -1.26 -5.12 113.70 114.54 1uff s SER 64 Ca 0.47 0.03 -0.14 0.00 0.70 0.00 0.00 55.95 57.00 1uff s SER 64 Cb -0.31 -0.15 0.15 0.00 -1.71 0.00 0.00 66.02 64.01 1uff s SER 64 CO 0.38 -0.26 0.91 -0.55 1.20 0.00 0.00 173.24 174.92 1uff s SER 65 N 2.17 -0.68 0.40 5.45 0.15 -1.26 -5.12 113.70 114.80 1uff s SER 65 Ca 0.05 0.97 0.00 0.00 0.70 0.00 0.00 55.95 57.66 1uff s SER 65 Cb -0.12 1.66 0.00 0.00 -1.71 0.00 0.00 66.02 65.85 1uff s SER 65 CO -0.03 -0.14 0.00 -0.62 1.20 0.00 0.00 173.24 173.65 1uff n GLU 66 N 4.76 -4.88 -3.67 5.44 1.02 -1.26 -5.05 120.64 117.01 1uff n GLU 66 Ca -0.12 3.54 -0.08 0.00 -0.02 0.00 0.00 57.16 60.48 1uff n GLU 66 Cb 0.53 -3.92 -0.09 0.00 -0.02 0.00 0.00 31.44 27.94 1uff n GLU 66 CO 0.00 0.00 0.00 1.21 1.18 0.00 0.00 177.13 179.52 1uff s ASN 67 N -2.25 -0.43 -0.18 1.62 2.47 -1.26 -5.04 114.94 109.86 1uff s ASN 67 Ca 0.00 1.04 -0.12 0.00 0.42 0.00 0.00 52.86 54.19 1uff s ASN 67 Cb 0.00 1.25 0.05 0.00 -1.45 0.00 0.00 41.25 41.10 1uff s ASN 67 CO 0.00 -0.22 0.25 -0.62 -3.72 0.00 0.00 177.10 172.79 1uff n GLU 68 N 5.00 -4.49 -2.09 0.43 1.02 -1.26 -4.84 120.64 114.42 1uff n GLU 68 Ca -0.14 3.39 -0.42 0.00 -0.02 0.00 0.00 57.16 59.97 1uff n GLU 68 Cb 0.52 -4.96 -0.03 0.00 -0.02 0.00 0.00 31.44 26.95 1uff n GLU 68 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 1uff s LYS 69 N -0.69 4.14 -0.41 3.49 2.20 -1.26 -4.92 119.74 122.29 1uff s LYS 69 Ca -0.29 2.04 0.07 0.00 -0.36 0.00 0.00 55.97 57.44 1uff s LYS 69 Cb 0.02 -3.95 0.18 0.00 -1.51 0.00 0.00 37.83 32.56 1uff s LYS 69 CO 0.78 -0.88 0.61 0.00 -0.36 0.00 0.00 175.35 175.50 1uff s ALA 70 N 4.09 -2.12 0.22 3.13 0.00 -1.26 -5.15 121.76 120.67 1uff s ALA 70 Ca 0.70 0.02 0.07 0.00 0.00 0.00 0.00 51.96 52.75 1uff s ALA 70 Cb -0.30 -2.65 -0.04 0.00 0.00 0.00 0.00 23.12 20.12 1uff s ALA 70 CO 0.27 -2.21 0.12 0.54 0.00 0.00 0.00 175.76 174.48 1uff s VAL 71 N 1.72 4.22 -0.08 0.00 0.11 -1.26 -5.12 120.40 119.98 1uff s VAL 71 Ca 0.17 -1.38 0.01 0.00 -2.93 0.00 0.00 61.98 57.86 1uff s VAL 71 Cb -0.05 -3.22 -0.02 0.00 -1.53 0.00 0.00 36.38 31.56 1uff s VAL 71 CO -0.06 -0.25 -0.12 -0.44 -3.33 0.00 0.00 175.10 170.90 1uff s SER 72 N -3.47 4.20 1.09 3.54 0.01 -1.26 -5.12 113.70 112.69 1uff s SER 72 Ca 0.31 -0.20 -0.14 0.00 1.31 0.00 0.00 55.95 57.24 1uff s SER 72 Cb -0.09 -1.20 0.19 0.00 0.21 0.00 0.00 66.02 65.13 1uff s SER 72 CO 0.23 0.28 0.88 -0.81 0.41 0.00 0.00 173.24 174.24 1uff n PRO 73 N 2.74 -1.75 -2.25 12.44 -0.04 -1.26 -5.07 135.00 139.81 1uff n PRO 73 Ca -0.18 -1.39 -0.26 0.00 -0.04 0.00 0.00 63.50 61.63 1uff n PRO 73 Cb 0.52 -1.10 0.12 0.00 -0.04 0.00 0.00 33.50 33.01 1uff n PRO 73 CO 0.00 0.00 0.00 -1.59 -0.04 0.00 0.00 175.50 173.87 1uff s LYS 74 N -4.96 1.50 -0.11 0.54 -2.85 -1.26 -5.11 119.74 107.49 1uff s LYS 74 Ca 0.53 -0.60 -0.33 0.00 -1.00 0.00 0.00 55.97 54.57 1uff s LYS 74 Cb -0.03 -2.12 0.13 0.00 -2.06 0.00 0.00 37.83 33.75 1uff s LYS 74 CO 0.39 -1.70 1.27 0.15 0.10 0.00 0.00 175.35 175.56 1uff s LYS 75 N -5.42 0.32 0.55 1.78 1.02 -1.26 -5.18 119.74 111.55 1uff s LYS 75 Ca 0.67 -0.15 0.07 0.00 0.02 0.00 0.00 55.97 56.58 1uff s LYS 75 Cb -0.07 0.12 0.06 0.00 -0.52 0.00 0.00 37.83 37.42 1uff s LYS 75 CO 0.47 -0.14 0.56 0.00 -0.92 0.00 0.00 175.35 175.32 1uff s ALA 76 N -2.38 4.54 0.25 5.17 0.00 -1.26 -5.15 121.76 122.93 1uff s ALA 76 Ca 0.12 -1.64 0.04 0.00 0.00 0.00 0.00 51.96 50.47 1uff s ALA 76 Cb 0.02 -1.04 -0.05 0.00 0.00 0.00 0.00 23.12 22.05 1uff s ALA 76 CO -0.04 -0.61 0.01 -0.48 0.00 0.00 0.00 175.76 174.64 1uff s LEU 77 N -4.43 2.17 0.08 0.00 2.34 -1.26 -5.17 118.68 112.40 1uff s LEU 77 Ca 0.46 -1.25 0.03 0.00 0.06 0.00 0.00 54.13 53.43 1uff s LEU 77 Cb -0.04 -0.29 -0.03 0.00 -0.56 0.00 0.00 46.19 45.27 1uff s LEU 77 CO 0.29 -0.53 -0.09 -1.48 -1.06 0.00 0.00 176.35 173.48 1uff s LEU 78 N -3.34 2.37 0.47 1.48 0.05 -1.26 -5.15 118.68 113.30 1uff s LEU 78 Ca 0.30 -0.76 -0.21 0.00 0.05 0.00 0.00 54.13 53.51 1uff s LEU 78 Cb 0.06 -0.23 -0.09 0.00 -2.05 0.00 0.00 46.19 43.89 1uff s LEU 78 CO 0.10 -0.27 1.04 -2.16 -0.55 0.00 0.00 176.35 174.51 1uff s PRO 79 N -2.57 3.88 1.05 1.48 0.04 -1.26 -5.05 135.00 132.57 1uff s PRO 79 Ca 0.02 1.40 -0.17 0.00 0.04 0.00 0.00 61.00 62.29 1uff s PRO 79 Cb -0.04 -2.19 0.22 0.00 0.04 0.00 0.00 34.50 32.53 1uff s PRO 79 CO -0.01 -0.37 1.20 -1.25 0.04 0.00 0.00 177.00 176.62 1uff s PRO 80 N -3.07 0.01 0.46 0.56 0.04 -1.26 -5.10 135.00 126.64 1uff s PRO 80 Ca 0.65 -0.14 0.03 0.00 0.04 0.00 0.00 61.00 61.58 1uff s PRO 80 Cb -0.18 -1.75 -0.02 0.00 0.04 0.00 0.00 34.50 32.60 1uff s PRO 80 CO 0.22 -2.88 0.07 0.95 0.04 0.00 0.00 177.00 175.40 1uff s THR 81 N -3.43 0.87 -0.28 1.26 -4.23 -1.26 -5.16 115.64 103.41 1uff s THR 81 Ca 0.71 -2.00 -0.16 0.00 -1.18 0.00 0.00 61.69 59.06 1uff s THR 81 Cb -0.08 -2.27 0.09 0.00 1.34 0.00 0.00 72.50 71.57 1uff s THR 81 CO 0.54 0.00 0.72 0.54 -0.54 0.00 0.00 174.62 175.88 1uff s VAL 82 N -3.05 -0.05 0.02 2.29 0.11 -1.26 -5.17 120.40 113.29 1uff s VAL 82 Ca 0.16 0.00 0.01 0.00 -2.93 0.00 0.00 61.98 59.22 1uff s VAL 82 Cb 0.02 -1.00 -0.01 0.00 -1.53 0.00 0.00 36.38 33.86 1uff s VAL 82 CO 0.09 0.00 -0.04 -0.55 -3.33 0.00 0.00 175.10 171.28 1uff s SER 83 N 1.67 0.39 0.00 3.54 0.15 -1.26 -5.16 113.70 113.04 1uff s SER 83 Ca -0.10 -0.31 0.00 0.00 0.70 0.00 0.00 55.95 56.24 1uff s SER 83 Cb -0.05 0.03 0.00 0.00 -1.71 0.00 0.00 66.02 64.29 1uff s SER 83 CO -0.19 -0.13 0.00 0.18 1.20 0.00 0.00 173.24 174.29 1uff n LEU 84 N 2.19 0.00 -3.96 3.45 7.99 -1.26 -5.18 117.00 120.23 1uff n LEU 84 Ca -0.19 0.00 0.05 0.00 -0.01 0.00 0.00 56.01 55.86 1uff n LEU 84 Cb 0.57 0.00 0.01 0.00 -0.11 0.00 0.00 43.42 43.89 1uff n LEU 84 CO 0.23 0.00 1.21 -0.44 -1.51 0.00 0.00 177.39 176.88 1uff s SER 85 N -0.36 -0.00 0.25 -1.43 0.01 -1.26 -5.19 113.70 105.72 1uff s SER 85 Ca 0.00 -0.01 -0.18 0.00 1.31 0.00 0.00 55.95 57.08 1uff s SER 85 Cb 0.00 0.01 0.02 0.00 0.21 0.00 0.00 66.02 66.25 1uff s SER 85 CO 0.00 -0.01 0.60 0.00 0.41 0.00 0.00 173.24 174.23 1uff s ALA 86 N -2.00 -0.86 0.15 1.44 0.00 -1.26 -5.19 121.76 114.05 1uff s ALA 86 Ca 0.30 -0.44 0.03 0.00 0.00 0.00 0.00 51.96 51.85 1uff s ALA 86 Cb 0.01 0.92 -0.01 0.00 0.00 0.00 0.00 23.12 24.04 1uff s ALA 86 CO -0.04 -0.92 0.13 0.25 0.00 0.00 0.00 175.76 175.18 1uff n THR 87 N -0.41 0.00 -4.05 0.00 -2.24 -1.26 -5.19 114.28 101.14 1uff n THR 87 Ca -0.05 -1.12 -0.10 0.00 -2.27 0.00 0.00 64.05 60.51 1uff n THR 87 Cb 0.61 0.55 -0.06 0.00 -2.10 0.00 0.00 70.33 69.32 1uff n THR 87 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1uff s SER 88 N -2.07 0.03 -0.16 3.42 0.01 -1.26 -5.15 113.70 108.51 1uff s SER 88 Ca 0.18 -1.07 -0.04 0.00 1.31 0.00 0.00 55.95 56.32 1uff s SER 88 Cb 0.01 0.55 0.06 0.00 0.21 0.00 0.00 66.02 66.84 1uff s SER 88 CO 0.13 -1.08 0.07 -0.83 0.41 0.00 0.00 173.24 171.93 1uff s GLY 89 N -3.07 0.44 1.01 3.44 0.00 -1.26 -5.15 107.32 102.74 1uff s GLY 89 Ca 0.27 -0.36 -0.17 0.00 0.00 0.00 0.00 44.72 44.46 1uff s GLY 89 CO 0.10 1.60 1.11 -1.55 0.00 0.00 0.00 173.10 174.37 1uff n PRO 90 N 5.22 -2.07 -4.37 2.90 -0.04 -1.26 -5.10 135.00 130.28 1uff n PRO 90 Ca -0.07 -1.74 -0.20 0.00 -0.04 0.00 0.00 63.50 61.45 1uff n PRO 90 Cb 0.49 -1.38 -0.09 0.00 -0.04 0.00 0.00 33.50 32.48 1uff n PRO 90 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1uff s SER 91 N -4.84 1.75 0.35 3.54 0.15 -1.26 -5.18 113.70 108.22 1uff s SER 91 Ca 0.67 -1.55 0.04 0.00 0.70 0.00 0.00 55.95 55.80 1uff s SER 91 Cb -0.04 0.36 -0.05 0.00 -1.71 0.00 0.00 66.02 64.57 1uff s SER 91 CO 0.49 -0.87 0.07 -0.94 1.20 0.00 0.00 173.24 173.20 1uff s SER 92 N -3.41 2.48 0.00 5.45 1.04 -1.26 -5.37 113.70 112.63 1uff s SER 92 Ca 0.34 -1.45 0.08 0.00 0.48 0.00 0.00 55.95 55.40 1uff s SER 92 Cb 0.05 0.07 0.46 0.00 0.10 0.00 0.00 66.02 66.70 1uff s SER 92 CO 0.17 -0.69 0.91 0.61 0.98 0.00 0.00 173.24 175.22