#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pdx s LYS 2 N 0.00 2.77 -0.02 4.33 3.01 -1.26 -1.55 119.74 127.02 1pdx s LYS 2 Ca 0.00 2.01 -0.01 0.00 -1.01 0.00 0.00 55.97 56.96 1pdx s LYS 2 Cb 0.00 -1.93 0.02 0.00 -1.01 0.00 0.00 37.83 34.91 1pdx s LYS 2 CO 0.00 -1.41 0.04 0.08 0.51 0.00 0.00 175.35 174.56 1pdx s VAL 3 N -1.44 -0.03 -0.36 3.17 1.01 -1.11 -0.98 120.40 120.66 1pdx s VAL 3 Ca 0.80 0.13 0.01 0.00 0.00 0.00 0.00 61.98 62.91 1pdx s VAL 3 Cb -0.36 -0.08 0.14 0.00 0.00 0.00 0.00 36.38 36.09 1pdx s VAL 3 CO 0.38 0.05 0.27 -0.69 0.00 0.00 0.00 175.10 175.11 1pdx s VAL 4 N 0.66 -0.03 0.22 2.92 1.01 0.05 0.07 120.40 125.31 1pdx s VAL 4 Ca -0.05 -1.45 -0.30 0.00 0.00 0.00 0.00 61.98 60.17 1pdx s VAL 4 Cb -0.08 -0.96 -0.09 0.00 0.00 0.00 0.00 36.38 35.25 1pdx s VAL 4 CO -0.02 -0.85 1.37 -0.31 0.00 0.00 0.00 175.10 175.29 1pdx s TYR 5 N 1.20 3.15 0.42 5.22 1.51 -1.18 -1.33 117.35 126.34 1pdx s TYR 5 Ca 0.18 1.13 0.07 0.00 -1.01 0.00 0.00 57.07 57.44 1pdx s TYR 5 Cb -0.20 -3.70 0.01 0.00 -0.11 0.00 0.00 41.96 37.95 1pdx s TYR 5 CO -0.01 -2.25 0.57 0.08 -1.11 0.00 0.00 175.55 172.83 1pdx s VAL 6 N 0.07 3.13 0.00 0.71 1.01 0.83 -0.03 120.40 126.11 1pdx s VAL 6 Ca 0.58 -0.98 0.00 0.00 0.00 0.00 0.00 61.98 61.58 1pdx s VAL 6 Cb -0.39 -3.06 0.00 0.00 0.00 0.00 0.00 36.38 32.94 1pdx s VAL 6 CO 0.40 -0.02 0.00 -1.54 0.00 0.00 0.00 175.10 173.94 1pdx n SER 7 N -1.85 0.26 -0.02 3.32 3.41 0.76 -1.16 113.62 118.34 1pdx n SER 7 Ca 0.07 0.00 -0.08 0.00 -0.26 0.00 0.00 58.87 58.60 1pdx n SER 7 Cb 0.59 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 64.40 1pdx n SER 7 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 1pdx n HIS 8 N 0.00 1.02 1.06 7.33 -0.00 -1.12 -3.44 115.22 120.06 1pdx n HIS 8 Ca 0.00 0.37 0.12 0.00 -0.00 0.00 0.00 57.72 58.21 1pdx n HIS 8 Cb 0.00 -1.18 0.22 0.00 -0.00 0.00 0.00 29.99 29.03 1pdx n HIS 8 CO 0.00 0.00 0.00 -0.40 -0.00 0.00 0.00 176.34 175.94 1pdx n ASP 9 N -3.04 0.76 0.00 0.41 5.68 -1.26 -4.93 116.55 114.17 1pdx n ASP 9 Ca -0.16 -0.56 0.00 0.00 -0.50 0.00 0.00 54.79 53.57 1pdx n ASP 9 Cb 1.03 0.33 0.00 0.00 -1.14 0.00 0.00 41.12 41.35 1pdx n ASP 9 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1pdx n GLY 10 N 1.46 1.99 3.73 6.12 0.00 -1.25 -5.07 105.19 112.17 1pdx n GLY 10 Ca 0.07 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.67 1pdx n GLY 10 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1pdx n THR 11 N -0.58 0.50 -4.76 2.61 -1.04 -1.26 -4.16 114.28 105.59 1pdx n THR 11 Ca 0.00 -0.13 -0.33 0.00 -2.04 0.00 0.00 64.05 61.55 1pdx n THR 11 Cb 0.00 -1.94 -0.07 0.00 -1.82 0.00 0.00 70.33 66.50 1pdx n THR 11 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 1pdx s ARG 12 N 0.34 2.22 0.45 -2.82 3.00 -1.26 0.27 118.95 121.14 1pdx s ARG 12 Ca 0.70 -2.44 0.03 0.00 0.00 0.00 0.00 55.73 54.02 1pdx s ARG 12 Cb -0.51 -1.42 -0.02 0.00 0.00 0.00 0.00 34.95 33.00 1pdx s ARG 12 CO 0.40 -0.43 0.10 0.50 0.00 0.00 0.00 175.30 175.88 1pdx s ARG 13 N -3.88 2.04 -0.23 3.54 3.52 0.96 -4.93 118.95 119.97 1pdx s ARG 13 Ca 0.02 -2.27 -0.05 0.00 -0.13 0.00 0.00 55.73 53.29 1pdx s ARG 13 Cb 0.00 -0.85 0.11 0.00 -1.56 0.00 0.00 34.95 32.65 1pdx s ARG 13 CO 0.02 -0.48 0.43 -1.21 -0.81 0.00 0.00 175.30 173.25 1pdx s GLU 14 N -3.74 0.36 0.00 5.12 2.02 -1.25 -3.09 118.70 118.12 1pdx s GLU 14 Ca 0.17 0.89 0.00 0.00 0.02 0.00 0.00 54.97 56.05 1pdx s GLU 14 Cb 0.02 0.12 0.00 0.00 0.10 0.00 0.00 34.13 34.36 1pdx s GLU 14 CO 0.11 -0.40 0.00 1.28 0.02 0.00 0.00 175.26 176.27 1pdx n LEU 15 N 5.39 0.00 -2.90 1.80 4.77 0.11 -4.92 117.00 121.25 1pdx n LEU 15 Ca -0.07 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.78 1pdx n LEU 15 Cb 0.50 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.60 1pdx n LEU 15 CO 0.02 0.00 0.05 -0.67 -1.33 0.00 0.00 177.39 175.46 1pdx n ASP 16 N 0.00 -1.74 -4.67 -1.43 -0.08 -1.26 -2.75 116.55 104.63 1pdx n ASP 16 Ca 0.00 -3.16 -0.40 0.00 -1.51 0.00 0.00 54.79 49.72 1pdx n ASP 16 Cb 0.00 0.99 -0.05 0.00 2.34 0.00 0.00 41.12 44.40 1pdx n ASP 16 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 1pdx s VAL 17 N -0.08 5.01 0.78 5.18 1.01 -0.60 -4.56 120.40 127.15 1pdx s VAL 17 Ca 0.32 1.27 -0.06 0.00 0.00 0.00 0.00 61.98 63.51 1pdx s VAL 17 Cb 0.23 -3.98 0.13 0.00 0.00 0.00 0.00 36.38 32.76 1pdx s VAL 17 CO -0.18 0.12 1.09 0.00 0.00 0.00 0.00 175.10 176.13 1pdx s ALA 18 N 1.81 3.18 0.05 5.51 0.00 -1.26 0.26 121.76 131.31 1pdx s ALA 18 Ca 0.31 -1.43 -0.36 0.00 0.00 0.00 0.00 51.96 50.48 1pdx s ALA 18 Cb -0.16 -2.33 -0.15 0.00 0.00 0.00 0.00 23.12 20.47 1pdx s ALA 18 CO 0.11 -1.70 1.51 -0.40 0.00 0.00 0.00 175.76 175.29 1pdx n ASP 19 N -3.11 2.35 0.00 0.00 5.68 0.14 -1.06 116.55 120.56 1pdx n ASP 19 Ca 0.14 1.09 0.00 0.00 -0.50 0.00 0.00 54.79 55.52 1pdx n ASP 19 Cb 0.60 -1.27 0.00 0.00 -1.14 0.00 0.00 41.12 39.31 1pdx n ASP 19 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1pdx n GLY 20 N 3.18 3.29 3.86 6.12 0.00 -1.17 -4.95 105.19 115.51 1pdx n GLY 20 Ca 0.19 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.90 1pdx n GLY 20 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1pdx s VAL 21 N -2.89 4.69 -0.12 1.61 1.01 -0.23 -4.83 120.40 119.65 1pdx s VAL 21 Ca 0.00 0.85 -0.12 0.00 0.00 0.00 0.00 61.98 62.72 1pdx s VAL 21 Cb 0.00 -3.70 -0.05 0.00 0.00 0.00 0.00 36.38 32.63 1pdx s VAL 21 CO 0.00 -0.49 0.26 -0.94 0.00 0.00 0.00 175.10 173.93 1pdx s SER 22 N -2.93 6.48 0.62 3.32 1.04 -1.26 -0.43 113.70 120.54 1pdx s SER 22 Ca 0.54 0.56 0.27 0.00 0.48 0.00 0.00 55.95 57.80 1pdx s SER 22 Cb -0.10 -2.16 1.35 0.00 0.10 0.00 0.00 66.02 65.21 1pdx s SER 22 CO 0.28 0.24 1.77 -0.07 0.98 0.00 0.00 173.24 176.43 1pdx h LEU 23 N 5.82 0.00 -0.41 2.42 3.38 -1.19 3.17 115.31 128.50 1pdx h LEU 23 Ca -0.47 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.50 1pdx h LEU 23 Cb 1.19 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.94 1pdx h LEU 23 CO 0.68 0.00 0.00 0.80 0.09 0.00 0.00 178.44 180.01 1pdx n MET 24 N -3.32 0.24 -0.04 1.13 0.00 -0.76 -0.54 117.12 113.82 1pdx n MET 24 Ca 0.06 0.34 -0.03 0.00 -0.00 0.00 0.00 57.70 58.08 1pdx n MET 24 Cb 0.71 -1.86 -0.01 0.00 0.00 0.00 0.00 33.22 32.06 1pdx n MET 24 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 175.97 176.34 1pdx h GLN 25 N 0.00 0.00 -0.19 2.12 4.15 0.55 -3.21 115.11 118.53 1pdx h GLN 25 Ca 0.00 0.00 0.04 0.00 0.77 0.00 0.00 58.65 59.46 1pdx h GLN 25 Cb 0.54 0.00 -0.04 0.00 0.21 0.00 0.00 27.48 28.20 1pdx h GLN 25 CO 0.00 0.00 -0.05 0.00 -1.93 0.00 0.00 178.83 176.85 1pdx h ALA 26 N -1.35 0.12 -0.67 3.38 0.00 -1.52 -1.90 119.26 117.32 1pdx h ALA 26 Ca 0.00 0.08 0.14 0.00 0.00 0.00 0.00 54.91 55.13 1pdx h ALA 26 Cb 0.30 0.15 -0.12 0.00 0.00 0.00 0.00 17.79 18.12 1pdx h ALA 26 CO 0.00 -0.48 -0.05 0.00 0.00 0.00 0.00 179.25 178.71 1pdx h ALA 27 N 1.18 0.60 0.00 0.00 0.00 -1.02 2.04 119.26 122.06 1pdx h ALA 27 Ca 0.09 0.23 0.00 0.00 0.00 0.00 0.00 54.91 55.23 1pdx h ALA 27 Cb 0.15 0.41 0.00 0.00 0.00 0.00 0.00 17.79 18.35 1pdx h ALA 27 CO -0.20 -0.41 0.00 0.28 0.00 0.00 0.00 179.25 178.91 1pdx n VAL 28 N -5.36 0.07 -0.06 0.00 0.31 -0.78 0.18 118.33 112.68 1pdx n VAL 28 Ca 0.10 0.02 -0.03 0.00 -0.01 0.00 0.00 64.34 64.41 1pdx n VAL 28 Cb 0.38 -0.75 -0.14 0.00 -0.91 0.00 0.00 33.84 32.43 1pdx n VAL 28 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1pdx n SER 29 N -1.04 0.77 -0.77 4.52 2.88 0.67 -4.21 113.62 116.44 1pdx n SER 29 Ca 0.12 0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.79 1pdx n SER 29 Cb 0.07 1.18 0.20 0.00 -0.75 0.00 0.00 64.21 64.91 1pdx n SER 29 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1pdx n ASN 30 N -2.50 2.48 0.00 -3.46 3.02 -0.03 -4.91 115.26 109.86 1pdx n ASN 30 Ca -0.21 -1.79 0.00 0.00 -0.03 0.00 0.00 54.58 52.55 1pdx n ASN 30 Cb 0.90 0.06 0.00 0.00 -0.61 0.00 0.00 39.78 40.12 1pdx n ASN 30 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1pdx n GLY 31 N 1.32 0.79 0.04 7.41 0.00 -0.64 -5.01 105.19 109.11 1pdx n GLY 31 Ca 0.15 -0.50 -0.01 0.00 0.00 0.00 0.00 46.02 45.65 1pdx n GLY 31 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1pdx h ILE 32 N 0.00 0.00 -0.07 -0.61 2.04 0.15 -3.33 117.51 115.69 1pdx h ILE 32 Ca 0.00 -0.12 -0.63 0.00 1.00 0.00 0.00 64.86 65.10 1pdx h ILE 32 Cb 0.07 0.00 0.01 0.00 -0.74 0.00 0.00 36.82 36.16 1pdx h ILE 32 CO 0.00 0.00 3.41 -1.22 0.00 0.00 0.00 178.15 180.34 1pdx n TYR 33 N -2.60 2.22 -0.31 1.37 4.01 -1.20 -4.77 117.16 115.88 1pdx n TYR 33 Ca -0.01 -2.94 -0.03 0.00 -0.16 0.00 0.00 57.90 54.75 1pdx n TYR 33 Cb 0.04 -2.38 -0.05 0.00 -0.31 0.00 0.00 39.34 36.64 1pdx n TYR 33 CO 0.00 0.00 0.00 -0.40 -0.46 0.00 0.00 176.86 176.00 1pdx n ASP 34 N 3.37 1.70 -4.77 7.72 5.68 -1.25 -4.79 116.55 124.21 1pdx n ASP 34 Ca 0.75 -1.78 -0.23 0.00 -0.50 0.00 0.00 54.79 53.03 1pdx n ASP 34 Cb 0.29 -0.45 -0.05 0.00 -1.14 0.00 0.00 41.12 39.77 1pdx n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.33 0.00 0.00 177.20 175.36 1pdx s ILE 35 N 2.24 4.21 -0.08 2.12 -1.16 -1.26 -5.04 121.20 122.23 1pdx s ILE 35 Ca 0.19 -1.44 0.04 0.00 -0.51 0.00 0.00 60.65 58.94 1pdx s ILE 35 Cb 0.09 -3.23 -0.08 0.00 0.61 0.00 0.00 42.46 39.85 1pdx s ILE 35 CO 0.00 -0.29 -0.01 0.52 -2.81 0.00 0.00 174.94 172.35 1pdx n VAL 36 N -0.88 0.52 -1.92 4.00 0.31 -1.26 -4.77 118.33 114.32 1pdx n VAL 36 Ca -0.08 -0.27 -0.42 0.00 -0.01 0.00 0.00 64.34 63.56 1pdx n VAL 36 Cb 0.57 -0.82 -0.00 0.00 -0.91 0.00 0.00 33.84 32.69 1pdx n VAL 36 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pdx n GLY 37 N 2.73 3.96 3.61 2.92 0.00 -1.26 -4.91 105.19 112.24 1pdx n GLY 37 Ca -0.14 -1.56 -0.28 0.00 0.00 0.00 0.00 46.02 44.05 1pdx n GLY 37 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1pdx s ASP 38 N 3.47 3.82 -0.01 1.61 -4.77 -1.26 -4.63 116.67 114.90 1pdx s ASP 38 Ca 0.49 -1.35 0.21 0.00 -3.30 0.00 0.00 52.55 48.60 1pdx s ASP 38 Cb 0.12 -0.39 -0.26 0.00 -1.09 0.00 0.00 42.92 41.30 1pdx s ASP 38 CO -0.05 -0.43 0.80 0.00 0.70 0.00 0.00 175.17 176.19 1pdx n GLY 40 N 1.44 0.56 2.78 0.00 0.00 -1.26 -3.34 105.19 105.37 1pdx n GLY 40 Ca 0.02 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.51 1pdx n GLY 40 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1pdx n GLY 41 N -0.88 0.19 0.00 -0.02 0.00 -1.26 -4.80 105.19 98.42 1pdx n GLY 41 Ca 0.00 0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.18 1pdx n GLY 41 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1pdx n SER 42 N -0.58 0.00 -3.36 1.61 2.88 -1.21 -4.91 113.62 108.05 1pdx n SER 42 Ca 0.00 -0.70 -0.16 0.00 -1.33 0.00 0.00 58.87 56.68 1pdx n SER 42 Cb 0.29 -0.10 0.08 0.00 -0.75 0.00 0.00 64.21 63.73 1pdx n SER 42 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pdx n ALA 43 N -1.10 -2.19 -1.17 -1.46 0.00 -1.26 -4.92 120.51 108.40 1pdx n ALA 43 Ca 0.21 0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.66 1pdx n ALA 43 Cb 0.16 -3.70 0.00 0.00 0.00 0.00 0.00 19.45 15.91 1pdx n ALA 43 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1pdx n SER 44 N -3.16 0.00 -1.91 0.00 2.88 -1.26 -4.90 113.62 105.27 1pdx n SER 44 Ca -0.21 -1.17 -0.04 0.00 -1.33 0.00 0.00 58.87 56.12 1pdx n SER 44 Cb 0.65 -0.03 -0.01 0.00 -0.75 0.00 0.00 64.21 64.07 1pdx n SER 44 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pdx n ALA 46 N -2.68 0.97 1.87 0.00 0.00 -1.25 -4.67 120.51 114.74 1pdx n ALA 46 Ca -0.03 -0.37 0.06 0.00 0.00 0.00 0.00 53.44 53.10 1pdx n ALA 46 Cb 0.10 0.00 0.33 0.00 0.00 0.00 0.00 19.45 19.89 1pdx n ALA 46 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 1pdx n THR 47 N 0.00 0.04 -1.44 0.00 -1.04 -0.47 -3.24 114.28 108.14 1pdx n THR 47 Ca 0.00 -0.06 0.00 0.00 -2.04 0.00 0.00 64.05 61.96 1pdx n THR 47 Cb 0.49 -0.11 0.20 0.00 -1.82 0.00 0.00 70.33 69.10 1pdx n THR 47 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1pdx s HIS 49 N -3.20 3.15 0.16 0.00 5.65 -1.20 -3.42 115.29 116.44 1pdx s HIS 49 Ca 0.42 0.94 -0.05 0.00 0.25 0.00 0.00 55.06 56.62 1pdx s HIS 49 Cb 0.38 -3.66 0.02 0.00 -1.18 0.00 0.00 32.58 28.14 1pdx s HIS 49 CO -0.01 -2.33 0.30 1.33 -0.65 0.00 0.00 174.74 173.38 1pdx n VAL 50 N 4.14 0.00 -3.63 0.89 0.24 -0.89 -4.44 118.33 114.65 1pdx n VAL 50 Ca 0.12 -0.52 -0.23 0.00 -2.04 0.00 0.00 64.34 61.66 1pdx n VAL 50 Cb 0.43 0.44 -0.17 0.00 -1.47 0.00 0.00 33.84 33.07 1pdx n VAL 50 CO 0.00 0.00 0.00 -0.31 -2.14 0.00 0.00 176.83 174.38 1pdx s TYR 51 N -5.52 0.11 0.03 6.34 2.02 0.63 -2.10 117.35 118.86 1pdx s TYR 51 Ca 0.08 -0.05 -0.28 0.00 -0.37 0.00 0.00 57.07 56.46 1pdx s TYR 51 Cb -0.02 -0.58 -0.05 0.00 -0.40 0.00 0.00 41.96 40.92 1pdx s TYR 51 CO 0.06 -0.40 0.87 0.08 -1.57 0.00 0.00 175.55 174.60 1pdx s VAL 52 N 2.17 4.76 0.42 0.71 1.01 -1.25 0.48 120.40 128.70 1pdx s VAL 52 Ca 0.03 1.85 -0.23 0.00 0.00 0.00 0.00 61.98 63.63 1pdx s VAL 52 Cb -0.14 -4.22 -0.12 0.00 0.00 0.00 0.00 36.38 31.89 1pdx s VAL 52 CO -0.07 0.27 0.60 -3.20 0.00 0.00 0.00 175.10 172.71 1pdx n ASN 53 N 3.29 -0.62 0.00 3.32 5.15 0.61 -4.59 115.26 122.41 1pdx n ASN 53 Ca 0.02 0.92 0.00 0.00 -0.60 0.00 0.00 54.58 54.92 1pdx n ASN 53 Cb 0.50 -1.14 0.00 0.00 -0.53 0.00 0.00 39.78 38.61 1pdx n ASN 53 CO 0.00 0.00 0.00 -1.84 1.40 0.00 0.00 177.26 176.82 1pdx n GLU 54 N 0.52 0.00 -0.21 1.20 0.28 -1.26 -1.14 120.64 120.03 1pdx n GLU 54 Ca 0.11 0.38 0.09 0.00 -0.16 0.00 0.00 57.16 57.59 1pdx n GLU 54 Cb 0.39 -1.54 0.26 0.00 1.43 0.00 0.00 31.44 31.98 1pdx n GLU 54 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1pdx n ALA 55 N -1.37 2.44 -1.03 -1.84 0.00 -1.26 -4.02 120.51 113.43 1pdx n ALA 55 Ca 0.00 -0.83 0.00 0.00 0.00 0.00 0.00 53.44 52.61 1pdx n ALA 55 Cb 0.04 -0.97 0.00 0.00 0.00 0.00 0.00 19.45 18.52 1pdx n ALA 55 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1pdx n PHE 56 N 0.94 0.00 -0.01 0.00 3.01 -0.29 -4.60 117.46 116.52 1pdx n PHE 56 Ca 0.17 0.00 -0.21 0.00 1.01 0.00 0.00 57.45 58.42 1pdx n PHE 56 Cb 0.44 0.00 -0.14 0.00 -0.01 0.00 0.00 39.48 39.78 1pdx n PHE 56 CO 0.00 0.00 0.00 0.25 1.01 0.00 0.00 176.76 178.02 1pdx n THR 57 N 0.00 1.76 1.22 4.37 -2.24 -1.12 -2.95 114.28 115.32 1pdx n THR 57 Ca 0.00 -0.58 0.13 0.00 -2.27 0.00 0.00 64.05 61.32 1pdx n THR 57 Cb 0.37 -1.77 0.29 0.00 -2.10 0.00 0.00 70.33 67.11 1pdx n THR 57 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1pdx n ASP 58 N -3.60 1.85 -0.13 3.42 2.03 -1.26 -3.88 116.55 114.98 1pdx n ASP 58 Ca -0.32 -1.48 -0.27 0.00 0.52 0.00 0.00 54.79 53.24 1pdx n ASP 58 Cb 1.01 0.12 -0.11 0.00 -0.72 0.00 0.00 41.12 41.42 1pdx n ASP 58 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1pdx n LYS 59 N 0.23 0.60 -1.84 -0.67 5.02 -1.26 -4.95 118.16 115.29 1pdx n LYS 59 Ca 0.14 0.26 -0.30 0.00 -2.02 0.00 0.00 58.31 56.39 1pdx n LYS 59 Cb 0.43 -1.52 0.17 0.00 -0.02 0.00 0.00 35.03 34.09 1pdx n LYS 59 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1pdx s VAL 60 N -2.50 1.97 -0.44 -0.18 1.01 -1.15 -4.93 120.40 114.18 1pdx s VAL 60 Ca -0.37 0.00 -0.29 0.00 0.00 0.00 0.00 61.98 61.32 1pdx s VAL 60 Cb 0.13 -2.95 0.01 0.00 0.00 0.00 0.00 36.38 33.57 1pdx s VAL 60 CO 0.52 0.00 1.42 -2.16 0.00 0.00 0.00 175.10 174.89 1pdx s PRO 61 N -5.75 3.52 -1.15 2.72 0.04 -1.26 -4.81 135.00 128.30 1pdx s PRO 61 Ca 0.71 0.86 -0.15 0.00 0.04 0.00 0.00 61.00 62.46 1pdx s PRO 61 Cb -0.06 -4.05 -0.06 0.00 0.04 0.00 0.00 34.50 30.37 1pdx s PRO 61 CO 0.52 -1.64 2.22 0.00 0.04 0.00 0.00 177.00 178.14 1pdx n ALA 62 N 9.00 4.95 -0.95 8.56 0.00 -1.25 -4.56 120.51 136.26 1pdx n ALA 62 Ca 0.16 -3.30 -0.32 0.00 0.00 0.00 0.00 53.44 49.98 1pdx n ALA 62 Cb 0.48 -3.45 0.02 0.00 0.00 0.00 0.00 19.45 16.50 1pdx n ALA 62 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pdx n ALA 63 N 5.85 -4.18 -1.80 0.00 0.00 -1.26 -4.98 120.51 114.14 1pdx n ALA 63 Ca 0.54 -0.37 0.00 0.00 0.00 0.00 0.00 53.44 53.61 1pdx n ALA 63 Cb 0.32 -1.07 0.00 0.00 0.00 0.00 0.00 19.45 18.70 1pdx n ALA 63 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1pdx n ASN 64 N 2.66 0.00 -0.31 0.00 6.94 -1.26 -4.59 115.26 118.69 1pdx n ASN 64 Ca 0.02 0.00 0.25 0.00 -0.02 0.00 0.00 54.58 54.83 1pdx n ASN 64 Cb 0.45 0.00 0.40 0.00 -2.36 0.00 0.00 39.78 38.27 1pdx n ASN 64 CO 0.00 0.00 0.00 -1.84 -1.03 0.00 0.00 177.26 174.39 1pdx n GLU 65 N 0.00 -0.01 0.00 -3.83 0.28 -1.26 -0.91 120.64 114.90 1pdx n GLU 65 Ca 0.00 0.65 0.00 0.00 -0.16 0.00 0.00 57.16 57.65 1pdx n GLU 65 Cb 0.00 -1.37 0.00 0.00 1.43 0.00 0.00 31.44 31.50 1pdx n GLU 65 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 1pdx n ARG 66 N -3.49 0.00 -0.11 3.44 1.74 -1.26 0.18 116.66 117.16 1pdx n ARG 66 Ca 0.23 0.62 -0.09 0.00 -0.77 0.00 0.00 57.85 57.83 1pdx n ARG 66 Cb 0.96 -1.44 -0.02 0.00 -1.02 0.00 0.00 32.46 30.95 1pdx n ARG 66 CO 0.00 0.00 0.00 1.49 -1.52 0.00 0.00 177.63 177.60 1pdx h GLU 67 N 0.00 0.51 0.00 5.56 4.57 -1.29 -2.01 114.58 121.91 1pdx h GLU 67 Ca 0.00 -0.09 0.00 0.00 -1.18 0.00 0.00 59.36 58.09 1pdx h GLU 67 Cb 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 28.75 28.50 1pdx h GLU 67 CO 0.00 0.49 0.14 -0.89 -1.18 0.00 0.00 179.01 177.56 1pdx n ILE 68 N -4.71 1.11 0.00 2.32 -0.00 -0.51 -1.04 119.36 116.53 1pdx n ILE 68 Ca -0.01 0.65 0.00 0.00 -0.00 0.00 0.00 62.75 63.39 1pdx n ILE 68 Cb 0.13 -1.65 0.00 0.00 -0.00 0.00 0.00 39.64 38.12 1pdx n ILE 68 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 176.55 177.16 1pdx n GLY 69 N -1.33 0.38 0.45 7.39 0.00 0.13 -1.93 105.19 110.28 1pdx n GLY 69 Ca -0.01 0.00 0.31 0.00 0.00 0.00 0.00 46.02 46.32 1pdx n GLY 69 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pdx h MET 70 N 0.00 0.20 -0.31 1.61 -0.00 -1.58 2.24 114.93 117.09 1pdx h MET 70 Ca 0.00 -0.01 -0.08 0.00 -0.00 0.00 0.00 59.70 59.61 1pdx h MET 70 Cb 0.00 -0.04 -0.01 0.00 -0.00 0.00 0.00 31.60 31.55 1pdx h MET 70 CO 0.00 0.13 -0.10 1.25 -0.00 0.00 0.00 176.91 178.19 1pdx h LEU 71 N 0.20 0.63 -2.37 -0.10 7.12 -1.28 -1.46 115.31 118.06 1pdx h LEU 71 Ca 0.71 -0.38 -0.00 0.00 0.13 0.00 0.00 57.88 58.34 1pdx h LEU 71 Cb 2.13 -0.17 -0.00 0.00 -0.53 0.00 0.00 40.66 42.09 1pdx h LEU 71 CO -0.33 0.87 -0.01 -0.08 -0.13 0.00 0.00 178.44 178.76 1pdx h GLU 72 N 0.39 0.00 0.09 1.25 4.22 0.42 -2.39 114.58 118.56 1pdx h GLU 72 Ca 0.08 0.00 -0.22 0.00 0.08 0.00 0.00 59.36 59.30 1pdx h GLU 72 Cb 0.61 0.00 0.02 0.00 0.50 0.00 0.00 28.75 29.88 1pdx h GLU 72 CO 0.04 0.01 -0.92 0.00 -2.18 0.00 0.00 179.01 175.96 1pdx n VAL 74 N -4.03 0.00 -1.67 0.00 0.24 -0.64 -4.88 118.33 107.36 1pdx n VAL 74 Ca -0.13 -0.50 0.05 0.00 -2.04 0.00 0.00 64.34 61.72 1pdx n VAL 74 Cb 0.84 0.00 0.19 0.00 -1.47 0.00 0.00 33.84 33.40 1pdx n VAL 74 CO 0.00 0.00 0.00 0.41 -2.14 0.00 0.00 176.83 175.10 1pdx n THR 75 N -1.63 2.11 0.00 3.34 -1.04 -1.26 -4.90 114.28 110.90 1pdx n THR 75 Ca 0.07 -3.18 0.00 0.00 -2.04 0.00 0.00 64.05 58.89 1pdx n THR 75 Cb 0.48 -0.22 0.00 0.00 -1.82 0.00 0.00 70.33 68.77 1pdx n THR 75 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1pdx n ALA 76 N -1.02 0.00 -2.88 2.41 0.00 -1.22 -4.78 120.51 113.02 1pdx n ALA 76 Ca 0.19 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.51 1pdx n ALA 76 Cb 0.73 0.00 0.03 0.00 0.00 0.00 0.00 19.45 20.21 1pdx n ALA 76 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1pdx n GLU 77 N -0.85 0.89 -1.59 0.00 2.13 -1.26 -4.88 120.64 115.08 1pdx n GLU 77 Ca 0.00 -2.29 -0.37 0.00 0.66 0.00 0.00 57.16 55.16 1pdx n GLU 77 Cb 0.00 -1.31 0.07 0.00 0.27 0.00 0.00 31.44 30.47 1pdx n GLU 77 CO 0.00 0.00 0.00 -0.11 -0.41 0.00 0.00 177.13 176.61 1pdx n LEU 78 N 0.90 4.44 0.00 4.31 7.94 -1.26 -5.00 117.00 128.34 1pdx n LEU 78 Ca 0.12 0.77 -0.13 0.00 -1.11 0.00 0.00 56.01 55.67 1pdx n LEU 78 Cb 0.65 -1.45 -0.03 0.00 0.53 0.00 0.00 43.42 43.12 1pdx n LEU 78 CO 0.09 -1.64 -0.09 0.29 -1.11 0.00 0.00 177.39 174.93 1pdx n LYS 79 N -1.54 1.15 0.06 1.96 4.01 -1.26 -4.99 118.16 117.55 1pdx n LYS 79 Ca 0.14 -1.55 -0.05 0.00 -0.51 0.00 0.00 58.31 56.34 1pdx n LYS 79 Cb 0.48 0.61 -0.09 0.00 -0.51 0.00 0.00 35.03 35.52 1pdx n LYS 79 CO 0.00 0.00 0.00 -1.00 -1.11 0.00 0.00 177.40 175.29 1pdx h PRO 80 N 0.00 0.00 -0.41 1.97 0.13 -2.00 -3.23 132.00 128.45 1pdx h PRO 80 Ca -0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.97 1pdx h PRO 80 Cb 0.54 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.67 1pdx h PRO 80 CO 0.26 0.80 0.00 0.27 -0.23 0.00 0.00 178.00 179.10 1pdx n ASN 81 N -3.26 3.92 -4.40 1.44 0.23 -1.26 -5.03 115.26 106.90 1pdx n ASN 81 Ca -0.03 -2.53 -0.41 0.00 -0.53 0.00 0.00 54.58 51.08 1pdx n ASN 81 Cb 0.91 -0.46 0.01 0.00 -2.08 0.00 0.00 39.78 38.16 1pdx n ASN 81 CO 0.00 0.00 0.00 -1.20 -0.93 0.00 0.00 177.26 175.13 1pdx n SER 82 N 0.33 -1.57 -3.53 0.53 7.64 -1.22 -3.92 113.62 111.88 1pdx n SER 82 Ca 0.20 0.85 -0.16 0.00 1.01 0.00 0.00 58.87 60.77 1pdx n SER 82 Cb 0.76 -1.05 -0.05 0.00 -1.01 0.00 0.00 64.21 62.86 1pdx n SER 82 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1pdx s ARG 83 N -1.46 1.07 -0.41 1.43 1.81 -0.89 -4.85 118.95 115.65 1pdx s ARG 83 Ca 0.63 -0.02 -0.10 0.00 -1.72 0.00 0.00 55.73 54.51 1pdx s ARG 83 Cb -0.59 0.50 0.06 0.00 -0.45 0.00 0.00 34.95 34.46 1pdx s ARG 83 CO 0.59 -0.37 0.25 -0.51 -0.68 0.00 0.00 175.30 174.58 1pdx s LEU 84 N -1.66 5.01 0.34 2.53 2.01 -1.26 -2.09 118.68 123.56 1pdx s LEU 84 Ca -0.08 -1.29 0.30 0.00 0.01 0.00 0.00 54.13 53.08 1pdx s LEU 84 Cb -0.01 -2.02 1.04 0.00 0.01 0.00 0.00 46.19 45.21 1pdx s LEU 84 CO 0.03 -0.49 0.94 0.00 1.01 0.00 0.00 176.35 177.84 1pdx n GLN 87 N -1.06 0.39 -3.32 0.00 -0.06 0.59 -4.86 117.38 109.06 1pdx n GLN 87 Ca 0.11 -0.29 -0.43 0.00 -2.00 0.00 0.00 57.00 54.38 1pdx n GLN 87 Cb 0.07 -0.77 -0.08 0.00 -4.06 0.00 0.00 30.24 25.40 1pdx n GLN 87 CO 0.00 0.00 0.00 0.42 -0.20 0.00 0.00 177.06 177.28 1pdx s ILE 88 N -0.14 5.10 -0.09 1.69 -1.09 -1.07 -4.41 121.20 121.19 1pdx s ILE 88 Ca 0.00 -0.49 -0.22 0.00 -2.23 0.00 0.00 60.65 57.70 1pdx s ILE 88 Cb 0.00 -4.08 -0.04 0.00 -1.58 0.00 0.00 42.46 36.77 1pdx s ILE 88 CO 0.00 -0.48 0.66 -0.63 -1.23 0.00 0.00 174.94 173.25 1pdx s ILE 89 N 2.09 5.07 -0.18 2.92 -1.09 -1.26 -1.26 121.20 127.50 1pdx s ILE 89 Ca 0.11 1.34 -0.26 0.00 -2.23 0.00 0.00 60.65 59.60 1pdx s ILE 89 Cb -0.18 -3.99 -0.01 0.00 -1.58 0.00 0.00 42.46 36.69 1pdx s ILE 89 CO 0.12 0.25 0.89 -0.32 -1.23 0.00 0.00 174.94 174.65 1pdx s MET 90 N 0.88 4.30 0.26 2.79 1.75 0.43 -4.30 119.30 125.41 1pdx s MET 90 Ca 0.35 1.12 0.10 0.00 -1.25 0.00 0.00 55.69 56.01 1pdx s MET 90 Cb -0.17 -3.59 -0.04 0.00 2.84 0.00 0.00 34.83 33.87 1pdx s MET 90 CO 0.16 -0.40 -0.04 0.95 -0.65 0.00 0.00 175.02 175.04 1pdx s THR 91 N 2.37 3.29 0.35 10.11 -4.23 -1.26 0.29 115.64 126.56 1pdx s THR 91 Ca 0.40 -1.94 0.03 0.00 -1.18 0.00 0.00 61.69 59.01 1pdx s THR 91 Cb -0.16 -2.74 0.28 0.00 1.34 0.00 0.00 72.50 71.22 1pdx s THR 91 CO 0.12 -0.34 1.97 1.55 -0.54 0.00 0.00 174.62 177.38 1pdx h PRO 92 N 2.08 0.83 -0.72 3.99 0.13 -1.88 0.46 132.00 136.88 1pdx h PRO 92 Ca -0.44 -0.05 0.03 0.00 -0.87 0.00 0.00 66.00 64.67 1pdx h PRO 92 Cb 1.24 -0.19 -0.04 0.00 0.13 0.00 0.00 31.00 32.15 1pdx h PRO 92 CO 0.59 0.55 0.48 1.05 -0.23 0.00 0.00 178.00 180.44 1pdx h GLU 93 N 0.85 0.86 -1.24 0.86 4.11 -2.00 -2.16 114.58 115.87 1pdx h GLU 93 Ca 0.29 -0.05 -0.32 0.00 0.07 0.00 0.00 59.36 59.35 1pdx h GLU 93 Cb 0.09 -0.19 -0.16 0.00 0.50 0.00 0.00 28.75 28.98 1pdx h GLU 93 CO -0.08 0.57 0.41 1.28 0.07 0.00 0.00 179.01 181.25 1pdx n LEU 94 N -4.45 5.81 -4.59 3.06 4.77 0.15 -4.92 117.00 116.83 1pdx n LEU 94 Ca 0.09 -3.02 -0.41 0.00 -0.03 0.00 0.00 56.01 52.64 1pdx n LEU 94 Cb 0.12 -0.87 -0.03 0.00 -2.33 0.00 0.00 43.42 40.31 1pdx n LEU 94 CO 0.35 1.03 1.75 1.51 -1.33 0.00 0.00 177.39 180.70 1pdx s ASP 95 N -0.12 5.38 0.00 -1.43 -4.77 -0.81 -2.78 116.67 112.14 1pdx s ASP 95 Ca 0.32 1.38 0.00 0.00 -3.30 0.00 0.00 52.55 50.95 1pdx s ASP 95 Cb 0.26 -2.52 0.00 0.00 -1.09 0.00 0.00 42.92 39.58 1pdx s ASP 95 CO 0.03 -2.10 0.00 0.61 0.70 0.00 0.00 175.17 174.41 1pdx n GLY 96 N 5.69 1.61 3.70 2.12 0.00 -0.15 -4.43 105.19 113.74 1pdx n GLY 96 Ca 0.28 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.87 1pdx n GLY 96 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1pdx n ILE 97 N 0.00 2.06 -3.95 -0.61 0.13 -0.71 -4.79 119.36 111.50 1pdx n ILE 97 Ca 0.00 -0.50 -0.34 0.00 -1.10 0.00 0.00 62.75 60.81 1pdx n ILE 97 Cb 0.00 -1.56 -0.14 0.00 -0.84 0.00 0.00 39.64 37.10 1pdx n ILE 97 CO 0.00 0.00 0.00 -0.69 2.80 0.00 0.00 176.55 178.66 1pdx s VAL 98 N -1.11 2.84 0.20 9.51 1.01 -1.26 -0.77 120.40 130.83 1pdx s VAL 98 Ca 0.56 -1.26 0.02 0.00 0.00 0.00 0.00 61.98 61.29 1pdx s VAL 98 Cb -0.56 -2.56 -0.04 0.00 0.00 0.00 0.00 36.38 33.22 1pdx s VAL 98 CO 0.62 0.03 0.35 -0.69 0.00 0.00 0.00 175.10 175.41 1pdx s VAL 99 N 1.27 5.26 -0.13 2.92 1.01 -0.44 0.22 120.40 130.50 1pdx s VAL 99 Ca -0.03 -0.63 0.02 0.00 0.00 0.00 0.00 61.98 61.33 1pdx s VAL 99 Cb -0.18 -3.77 0.01 0.00 0.00 0.00 0.00 36.38 32.44 1pdx s VAL 99 CO -0.03 -0.20 -0.18 -1.81 0.00 0.00 0.00 175.10 172.88 1pdx s ASP 100 N -3.41 2.77 -0.15 3.32 1.01 1.75 0.29 116.67 122.24 1pdx s ASP 100 Ca 0.36 -0.52 -0.08 0.00 0.71 0.00 0.00 52.55 53.02 1pdx s ASP 100 Cb -0.11 -1.26 -0.04 0.00 1.01 0.00 0.00 42.92 42.52 1pdx s ASP 100 CO 0.29 0.03 0.13 -0.69 0.21 0.00 0.00 175.17 175.14 1pdx s VAL 101 N 1.01 5.41 0.75 -1.27 1.01 -0.31 0.23 120.40 127.23 1pdx s VAL 101 Ca -0.04 0.18 -0.04 0.00 0.00 0.00 0.00 61.98 62.07 1pdx s VAL 101 Cb -0.15 -3.40 0.12 0.00 0.00 0.00 0.00 36.38 32.95 1pdx s VAL 101 CO -0.04 0.54 1.04 -2.16 0.00 0.00 0.00 175.10 174.48 1pdx s PRO 102 N -0.41 1.62 0.17 2.72 0.04 -1.26 -2.80 135.00 135.09 1pdx s PRO 102 Ca 0.12 -0.84 0.22 0.00 0.04 0.00 0.00 61.00 60.54 1pdx s PRO 102 Cb -0.12 -2.23 -0.05 0.00 0.04 0.00 0.00 34.50 32.15 1pdx s PRO 102 CO 0.01 -1.54 0.96 -0.25 0.04 0.00 0.00 177.00 176.23 1pdx n ASP 103 N -2.98 0.76 -4.01 6.66 8.00 -1.26 -4.42 116.55 119.29 1pdx n ASP 103 Ca 0.13 0.30 -0.36 0.00 0.71 0.00 0.00 54.79 55.58 1pdx n ASP 103 Cb 0.60 0.59 -0.06 0.00 -0.02 0.00 0.00 41.12 42.23 1pdx n ASP 103 CO 0.00 0.00 0.00 -1.14 -0.39 0.00 0.00 177.20 175.67 1pdx n ARG 104 N -2.65 2.81 -1.99 -1.24 0.63 -1.26 -4.91 116.66 108.05 1pdx n ARG 104 Ca -0.01 -4.51 -0.38 0.00 -0.92 0.00 0.00 57.85 52.02 1pdx n ARG 104 Cb 0.58 -2.40 0.02 0.00 0.45 0.00 0.00 32.46 31.10 1pdx n ARG 104 CO 0.00 0.00 0.00 1.04 -2.51 0.00 0.00 177.63 176.16 1pdx n GLN 105 N 2.02 3.23 0.00 -0.14 6.02 -1.26 -3.44 117.38 123.80 1pdx n GLN 105 Ca 0.23 -3.55 0.10 0.00 -0.01 0.00 0.00 57.00 53.77 1pdx n GLN 105 Cb 0.37 -2.30 0.59 0.00 1.02 0.00 0.00 30.24 29.92 1pdx n GLN 105 CO 0.00 0.00 0.00 -2.67 -1.01 0.00 0.00 177.06 173.38