#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 3.53 -0.03 4.33 -0.14 -1.26 -3.52 119.74 122.65 1pdx s LYS 2 Ca 0.00 -0.19 0.01 0.00 -1.36 0.00 0.00 55.97 54.43 1pdx s LYS 2 Cb 0.00 -3.04 0.01 0.00 -1.68 0.00 0.00 37.83 33.12 1pdx s LYS 2 CO 0.00 0.62 -0.05 0.08 -0.76 0.00 0.00 175.35 175.24 1pdx s VAL 3 N -1.39 0.55 -0.36 3.17 1.01 -1.13 -0.38 120.40 121.87 1pdx s VAL 3 Ca 0.31 -0.18 0.01 0.00 0.00 0.00 0.00 61.98 62.11 1pdx s VAL 3 Cb -0.13 -0.53 0.15 0.00 0.00 0.00 0.00 36.38 35.86 1pdx s VAL 3 CO 0.20 0.20 0.27 -0.69 0.00 0.00 0.00 175.10 175.08 1pdx s VAL 4 N 0.55 0.01 0.24 2.92 1.01 0.18 0.18 120.40 125.50 1pdx s VAL 4 Ca -0.07 -1.56 -0.30 0.00 0.00 0.00 0.00 61.98 60.05 1pdx s VAL 4 Cb -0.11 -0.99 -0.09 0.00 0.00 0.00 0.00 36.38 35.19 1pdx s VAL 4 CO 0.00 -0.89 1.35 -0.31 0.00 0.00 0.00 175.10 175.25 1pdx s TYR 5 N 1.11 3.15 0.37 5.22 1.51 -1.21 -1.69 117.35 125.82 1pdx s TYR 5 Ca 0.19 1.21 0.07 0.00 -1.01 0.00 0.00 57.07 57.52 1pdx s TYR 5 Cb -0.19 -3.68 -0.00 0.00 -0.11 0.00 0.00 41.96 37.97 1pdx s TYR 5 CO -0.01 -2.10 0.52 0.08 -1.11 0.00 0.00 175.55 172.93 1pdx s VAL 6 N -0.20 3.64 0.00 0.71 1.01 0.85 -0.58 120.40 125.83 1pdx s VAL 6 Ca 0.56 -0.98 0.00 0.00 0.00 0.00 0.00 61.98 61.56 1pdx s VAL 6 Cb -0.39 -3.25 0.00 0.00 0.00 0.00 0.00 36.38 32.74 1pdx s VAL 6 CO 0.43 -0.10 0.00 -1.54 0.00 0.00 0.00 175.10 173.89 1pdx n SER 7 N -1.75 0.09 -0.00 3.32 3.41 0.80 -1.09 113.62 118.39 1pdx n SER 7 Ca 0.03 0.00 -0.13 0.00 -0.26 0.00 0.00 58.87 58.52 1pdx n SER 7 Cb 0.58 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 0.45 -0.16 0.00 0.00 175.04 175.33 1pdx h HIS 8 N 0.00 0.17 -0.01 7.33 -0.00 -1.75 -3.20 115.15 117.69 1pdx h HIS 8 Ca 0.00 -0.12 0.00 0.00 -0.00 0.00 0.00 60.37 60.25 1pdx h HIS 8 Cb 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 27.41 27.40 1pdx h HIS 8 CO 0.00 1.24 -0.23 -0.40 -0.00 0.00 0.00 177.93 178.54 1pdx n ASP 9 N -3.21 1.29 0.00 2.45 5.75 -1.26 -4.92 116.55 116.65 1pdx n ASP 9 Ca -0.20 -1.11 0.00 0.00 -0.01 0.00 0.00 54.79 53.47 1pdx n ASP 9 Cb 1.04 0.14 0.00 0.00 -1.03 0.00 0.00 41.12 41.28 1pdx n ASP 9 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1pdx n GLY 10 N 1.32 1.97 3.65 6.12 0.00 -1.25 -5.06 105.19 111.93 1pdx n GLY 10 Ca 0.13 0.00 -0.49 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 -0.33 0.06 -4.13 2.61 -1.04 -1.26 -3.90 114.28 106.29 1pdx n THR 11 Ca 0.00 -0.01 -0.06 0.00 -2.04 0.00 0.00 64.05 61.94 1pdx n THR 11 Cb 0.00 -1.33 -0.01 0.00 -1.82 0.00 0.00 70.33 67.17 1pdx n THR 11 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1pdx n ARG 12 N 3.47 1.66 -4.19 -2.82 1.74 -1.26 0.28 116.66 115.54 1pdx n ARG 12 Ca 0.18 -0.68 -0.21 0.00 -0.77 0.00 0.00 57.85 56.37 1pdx n ARG 12 Cb 0.25 0.20 -0.07 0.00 -1.02 0.00 0.00 32.46 31.82 1pdx n ARG 12 CO 0.00 0.00 0.00 2.89 -1.52 0.00 0.00 177.63 179.00 1pdx n ARG 13 N -0.23 0.49 -3.33 5.56 0.00 0.25 -4.94 116.66 114.47 1pdx n ARG 13 Ca -0.04 -3.20 -0.08 0.00 -0.00 0.00 0.00 57.85 54.53 1pdx n ARG 13 Cb 0.12 2.18 -0.07 0.00 -0.00 0.00 0.00 32.46 34.68 1pdx n ARG 13 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.63 175.80 1pdx s GLU 14 N -3.37 0.37 0.00 2.89 1.03 -1.25 -3.33 118.70 115.04 1pdx s GLU 14 Ca 0.29 0.56 0.00 0.00 0.03 0.00 0.00 54.97 55.84 1pdx s GLU 14 Cb 0.01 -0.39 0.00 0.00 -0.80 0.00 0.00 34.13 32.95 1pdx s GLU 14 CO 0.20 -0.66 0.00 1.28 -1.33 0.00 0.00 175.26 174.76 1pdx n LEU 15 N 5.37 0.00 -2.90 1.83 4.77 0.13 -4.90 117.00 121.29 1pdx n LEU 15 Ca -0.03 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.82 1pdx n LEU 15 Cb 0.50 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.60 1pdx n LEU 15 CO 0.05 0.00 0.03 -0.67 -1.33 0.00 0.00 177.39 175.47 1pdx n ASP 16 N 0.00 -1.92 -4.70 -1.43 -0.08 -1.26 -2.82 116.55 104.34 1pdx n ASP 16 Ca 0.00 -3.07 -0.40 0.00 -1.51 0.00 0.00 54.79 49.81 1pdx n ASP 16 Cb 0.00 1.00 -0.05 0.00 2.34 0.00 0.00 41.12 44.41 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 0.11 5.06 0.67 5.18 1.01 -1.23 -4.81 120.40 126.39 1pdx s VAL 17 Ca 0.33 1.27 -0.04 0.00 0.00 0.00 0.00 61.98 63.54 1pdx s VAL 17 Cb 0.19 -3.97 0.14 0.00 0.00 0.00 0.00 36.38 32.74 1pdx s VAL 17 CO -0.19 0.20 0.91 0.00 0.00 0.00 0.00 175.10 176.02 1pdx n ALA 18 N 4.28 -0.23 -1.69 5.51 0.00 -1.26 -4.07 120.51 123.04 1pdx n ALA 18 Ca -0.02 -1.59 -0.42 0.00 0.00 0.00 0.00 53.44 51.40 1pdx n ALA 18 Cb 0.51 0.18 -0.03 0.00 0.00 0.00 0.00 19.45 20.10 1pdx n ALA 18 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.50 177.66 1pdx s ASP 19 N -4.59 6.10 0.00 0.00 1.47 0.10 -1.31 116.67 118.44 1pdx s ASP 19 Ca 0.58 2.30 0.00 0.00 1.18 0.00 0.00 52.55 56.61 1pdx s ASP 19 Cb -0.03 -2.52 0.00 0.00 -0.34 0.00 0.00 42.92 40.03 1pdx s ASP 19 CO 0.39 -1.39 0.00 0.61 0.68 0.00 0.00 175.17 175.46 1pdx n GLY 20 N 4.97 2.63 3.87 2.12 0.00 -1.23 -4.99 105.19 112.56 1pdx n GLY 20 Ca 0.23 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.93 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 -2.35 4.86 -0.21 1.61 1.01 -0.42 -4.90 120.40 119.99 1pdx s VAL 21 Ca 0.00 0.59 -0.14 0.00 0.00 0.00 0.00 61.98 62.43 1pdx s VAL 21 Cb 0.00 -3.63 -0.04 0.00 0.00 0.00 0.00 36.38 32.71 1pdx s VAL 21 CO 0.00 -0.14 0.33 -0.94 0.00 0.00 0.00 175.10 174.34 1pdx s SER 22 N -2.42 6.35 0.61 3.32 1.04 -1.26 -1.28 113.70 120.07 1pdx s SER 22 Ca 0.49 0.41 0.24 0.00 0.48 0.00 0.00 55.95 57.57 1pdx s SER 22 Cb -0.11 -2.19 0.94 0.00 0.10 0.00 0.00 66.02 64.76 1pdx s SER 22 CO 0.21 -0.02 1.40 -0.07 0.98 0.00 0.00 173.24 175.74 1pdx h LEU 23 N 7.52 0.00 -0.18 2.42 3.38 -1.38 2.41 115.31 129.49 1pdx h LEU 23 Ca -0.37 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.58 1pdx h LEU 23 Cb 1.16 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.91 1pdx h LEU 23 CO 0.70 0.00 0.05 -0.03 0.09 0.00 0.00 178.44 179.25 1pdx h MET 24 N 0.00 0.28 0.45 1.13 1.85 -1.83 0.10 114.93 116.91 1pdx h MET 24 Ca 0.35 -0.07 -0.02 0.00 -0.61 0.00 0.00 59.70 59.35 1pdx h MET 24 Cb 2.36 -0.04 0.00 0.00 0.43 0.00 0.00 31.60 34.36 1pdx h MET 24 CO -0.00 0.41 -0.22 0.37 -0.40 0.00 0.00 176.91 177.07 1pdx h GLN 25 N 0.10 -0.59 -0.33 0.39 4.15 0.38 0.48 115.11 119.69 1pdx h GLN 25 Ca 0.06 0.04 0.04 0.00 0.77 0.00 0.00 58.65 59.56 1pdx h GLN 25 Cb 0.25 0.13 -0.08 0.00 0.21 0.00 0.00 27.48 28.00 1pdx h GLN 25 CO -0.00 -0.39 -0.55 0.00 -1.93 0.00 0.00 178.83 175.95 1pdx h ALA 26 N -1.71 -0.82 -0.43 3.38 0.00 -1.49 0.82 119.26 119.02 1pdx h ALA 26 Ca -0.06 -0.02 0.08 0.00 0.00 0.00 0.00 54.91 54.91 1pdx h ALA 26 Cb 0.47 1.10 -0.09 0.00 0.00 0.00 0.00 17.79 19.26 1pdx h ALA 26 CO 0.10 -1.07 -0.34 0.00 0.00 0.00 0.00 179.25 177.94 1pdx h ALA 27 N -0.12 -0.19 0.00 0.00 0.00 -0.78 1.42 119.26 119.59 1pdx h ALA 27 Ca 0.06 0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.08 1pdx h ALA 27 Cb 0.62 0.74 0.00 0.00 0.00 0.00 0.00 17.79 19.15 1pdx h ALA 27 CO -0.55 -0.74 0.00 0.28 0.00 0.00 0.00 179.25 178.24 1pdx n VAL 28 N -5.42 1.04 -0.06 0.00 0.31 0.16 0.75 118.33 115.12 1pdx n VAL 28 Ca 0.01 0.26 -0.01 0.00 -0.01 0.00 0.00 64.34 64.59 1pdx n VAL 28 Cb 0.34 -1.16 -0.16 0.00 -0.91 0.00 0.00 33.84 31.95 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 -1.32 0.07 -0.95 4.52 2.88 0.46 -4.04 113.62 115.23 1pdx n SER 29 Ca 0.03 0.03 0.12 0.00 -1.33 0.00 0.00 58.87 57.71 1pdx n SER 29 Cb 0.05 1.31 0.25 0.00 -0.75 0.00 0.00 64.21 65.07 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 -2.58 2.87 0.00 -3.46 3.02 0.49 -4.89 115.26 110.71 1pdx n ASN 30 Ca -0.20 -1.91 0.00 0.00 -0.03 0.00 0.00 54.58 52.44 1pdx n ASN 30 Cb 0.92 -0.17 0.00 0.00 -0.61 0.00 0.00 39.78 39.92 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 1.38 0.57 0.17 7.41 0.00 -0.49 -4.95 105.19 109.27 1pdx n GLY 31 Ca 0.18 -0.33 -0.10 0.00 0.00 0.00 0.00 46.02 45.77 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 0.54 -0.02 -0.61 2.04 0.04 -3.26 117.51 116.24 1pdx h ILE 32 Ca 0.00 -0.95 -0.23 0.00 1.00 0.00 0.00 64.86 64.68 1pdx h ILE 32 Cb 0.00 0.91 -0.07 0.00 -0.74 0.00 0.00 36.82 36.93 1pdx h ILE 32 CO 0.00 0.14 -0.11 -1.22 0.00 0.00 0.00 178.15 176.96 1pdx n TYR 33 N -4.99 0.18 0.25 1.37 4.02 -1.14 -4.60 117.16 112.25 1pdx n TYR 33 Ca -0.07 -1.61 0.14 0.00 -0.01 0.00 0.00 57.90 56.35 1pdx n TYR 33 Cb 0.24 -1.65 0.60 0.00 -0.02 0.00 0.00 39.34 38.51 1pdx n TYR 33 CO 0.00 0.00 0.00 0.38 -1.01 0.00 0.00 176.86 176.23 1pdx h ASP 34 N 3.12 0.00 -3.48 7.72 2.03 -1.87 -3.40 116.42 120.54 1pdx h ASP 34 Ca 0.24 0.00 -0.52 0.00 -0.73 0.00 0.00 57.03 56.02 1pdx h ASP 34 Cb 1.43 0.00 0.01 0.00 -0.83 0.00 0.00 39.33 39.94 1pdx h ASP 34 CO 0.34 0.00 0.51 0.27 -1.03 0.00 0.00 179.24 179.33 1pdx s ILE 35 N -4.20 3.83 -0.69 4.15 -5.25 -1.26 -4.96 121.20 112.82 1pdx s ILE 35 Ca -0.03 1.52 0.02 0.00 -0.99 0.00 0.00 60.65 61.17 1pdx s ILE 35 Cb 0.08 -3.97 0.36 0.00 2.95 0.00 0.00 42.46 41.88 1pdx s ILE 35 CO 0.28 0.23 1.37 0.55 -1.79 0.00 0.00 174.94 175.58 1pdx n VAL 36 N 2.67 3.69 -1.87 8.37 3.14 -1.26 -4.72 118.33 128.34 1pdx n VAL 36 Ca 0.04 -5.31 -0.13 0.00 -2.96 0.00 0.00 64.34 55.98 1pdx n VAL 36 Cb 0.46 -1.38 0.09 0.00 -1.06 0.00 0.00 33.84 31.95 1pdx n VAL 36 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1pdx n GLY 37 N -0.31 5.93 3.93 7.55 0.00 -1.26 -5.04 105.19 115.99 1pdx n GLY 37 Ca 0.40 -2.17 -0.23 0.00 0.00 0.00 0.00 46.02 44.02 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 6.18 0.00 1.61 -4.77 -1.26 -3.97 116.67 110.99 1pdx s ASP 38 Ca 0.46 0.05 0.25 0.00 -3.30 0.00 0.00 52.55 50.01 1pdx s ASP 38 Cb 0.40 -1.79 1.11 0.00 -1.09 0.00 0.00 42.92 41.54 1pdx s ASP 38 CO -0.00 -0.02 1.81 0.00 0.70 0.00 0.00 175.17 177.66 1pdx n GLY 40 N 1.04 0.71 1.26 0.00 0.00 -1.26 -3.44 105.19 103.50 1pdx n GLY 40 Ca 0.07 -0.76 0.00 0.00 0.00 0.00 0.00 46.02 45.33 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 -0.71 0.75 0.21 -0.02 0.00 -1.26 -4.91 105.19 99.25 1pdx n GLY 41 Ca 0.00 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.12 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 0.00 0.62 -4.24 1.61 2.88 -1.22 -4.90 113.62 108.37 1pdx n SER 42 Ca 0.00 -1.53 -0.31 0.00 -1.33 0.00 0.00 58.87 55.70 1pdx n SER 42 Cb 0.00 -0.04 -0.08 0.00 -0.75 0.00 0.00 64.21 63.34 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 -0.37 -1.93 -2.22 -1.46 0.00 -1.26 -4.81 120.51 108.46 1pdx n ALA 43 Ca 0.15 -0.36 0.02 0.00 0.00 0.00 0.00 53.44 53.25 1pdx n ALA 43 Cb 0.16 -1.16 0.01 0.00 0.00 0.00 0.00 19.45 18.46 1pdx n ALA 43 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1pdx n SER 44 N -2.88 0.44 -1.22 0.00 3.41 -1.26 -4.77 113.62 107.35 1pdx n SER 44 Ca -0.28 -2.00 0.00 0.00 -0.26 0.00 0.00 58.87 56.33 1pdx n SER 44 Cb 0.67 -0.24 0.00 0.00 -0.26 0.00 0.00 64.21 64.38 1pdx n SER 44 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1pdx n ALA 46 N -3.00 0.99 1.74 0.00 0.00 -1.26 -4.60 120.51 114.37 1pdx n ALA 46 Ca 0.00 -0.26 0.10 0.00 0.00 0.00 0.00 53.44 53.28 1pdx n ALA 46 Cb 0.00 0.00 0.50 0.00 0.00 0.00 0.00 19.45 19.95 1pdx n ALA 46 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1pdx n THR 47 N 0.00 0.07 -1.50 0.00 -2.24 -1.25 -3.43 114.28 105.92 1pdx n THR 47 Ca 0.00 -0.12 -0.01 0.00 -2.27 0.00 0.00 64.05 61.66 1pdx n THR 47 Cb 0.50 -0.07 0.20 0.00 -2.10 0.00 0.00 70.33 68.86 1pdx n THR 47 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1pdx s HIS 49 N -3.24 2.90 0.14 0.00 5.65 -1.22 -3.66 115.29 115.86 1pdx s HIS 49 Ca 0.42 0.82 -0.04 0.00 0.25 0.00 0.00 55.06 56.52 1pdx s HIS 49 Cb 0.39 -3.68 0.01 0.00 -1.18 0.00 0.00 32.58 28.13 1pdx s HIS 49 CO -0.03 -2.49 0.25 1.33 -0.65 0.00 0.00 174.74 173.15 1pdx n VAL 50 N 4.54 0.00 -3.63 0.89 0.24 -0.91 -4.42 118.33 115.04 1pdx n VAL 50 Ca 0.13 -0.50 -0.23 0.00 -2.04 0.00 0.00 64.34 61.70 1pdx n VAL 50 Cb 0.43 0.39 -0.17 0.00 -1.47 0.00 0.00 33.84 33.02 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 -5.54 0.10 -0.04 6.34 2.02 0.67 -1.96 117.35 118.94 1pdx s TYR 51 Ca 0.08 -0.03 -0.25 0.00 -0.37 0.00 0.00 57.07 56.50 1pdx s TYR 51 Cb -0.01 -0.58 -0.04 0.00 -0.40 0.00 0.00 41.96 40.93 1pdx s TYR 51 CO 0.06 -0.39 0.76 0.08 -1.57 0.00 0.00 175.55 174.49 1pdx s VAL 52 N 2.17 4.97 0.86 0.71 1.01 -1.26 0.46 120.40 129.33 1pdx s VAL 52 Ca 0.03 1.58 -0.17 0.00 0.00 0.00 0.00 61.98 63.42 1pdx s VAL 52 Cb -0.14 -4.10 -0.14 0.00 0.00 0.00 0.00 36.38 32.00 1pdx s VAL 52 CO -0.07 0.25 -0.55 -0.46 0.00 0.00 0.00 175.10 174.28 1pdx n ASN 53 N 3.66 -5.15 0.00 3.32 2.04 0.25 -4.59 115.26 114.79 1pdx n ASN 53 Ca -0.00 0.32 0.09 0.00 -0.44 0.00 0.00 54.58 54.55 1pdx n ASN 53 Cb 0.51 -0.81 0.51 0.00 -2.53 0.00 0.00 39.78 37.46 1pdx n ASN 53 CO 0.00 0.00 0.00 -1.84 -0.44 0.00 0.00 177.26 174.98 1pdx n GLU 54 N 2.00 0.55 -0.19 -3.83 0.28 -1.26 -2.33 120.64 115.86 1pdx n GLU 54 Ca 0.01 0.00 0.12 0.00 -0.16 0.00 0.00 57.16 57.13 1pdx n GLU 54 Cb 0.53 -1.48 0.23 0.00 1.43 0.00 0.00 31.44 32.15 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 -0.98 2.43 -1.02 -1.84 0.00 -1.26 -4.25 120.51 113.58 1pdx n ALA 55 Ca 0.13 -0.98 0.00 0.00 0.00 0.00 0.00 53.44 52.59 1pdx n ALA 55 Cb 0.06 -0.90 0.00 0.00 0.00 0.00 0.00 19.45 18.61 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 1.43 0.00 0.01 0.00 3.01 -0.98 -4.58 117.46 116.35 1pdx n PHE 56 Ca 0.19 0.00 -0.19 0.00 1.01 0.00 0.00 57.45 58.46 1pdx n PHE 56 Cb 0.59 0.00 -0.14 0.00 -0.01 0.00 0.00 39.48 39.92 1pdx n PHE 56 CO 0.00 0.00 0.00 1.79 1.01 0.00 0.00 176.76 179.56 1pdx h THR 57 N 2.09 0.71 -0.02 4.37 1.35 -1.71 -2.96 112.91 116.74 1pdx h THR 57 Ca 0.00 -2.44 0.00 0.00 -0.55 0.00 0.00 66.41 63.42 1pdx h THR 57 Cb 0.77 2.53 0.00 0.00 -1.73 0.00 0.00 68.15 69.72 1pdx h THR 57 CO 0.00 0.82 -0.21 -0.67 -0.25 0.00 0.00 175.52 175.22 1pdx n ASP 58 N -3.41 2.11 -0.13 5.36 2.03 -1.26 -3.73 116.55 117.52 1pdx n ASP 58 Ca -0.28 -1.58 -0.27 0.00 0.52 0.00 0.00 54.79 53.18 1pdx n ASP 58 Cb 1.05 0.19 -0.11 0.00 -0.72 0.00 0.00 41.12 41.53 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 0.37 0.60 -1.94 -0.67 5.02 -1.26 -4.94 118.16 115.34 1pdx n LYS 59 Ca 0.13 0.26 -0.29 0.00 -2.02 0.00 0.00 58.31 56.39 1pdx n LYS 59 Cb 0.48 -1.52 0.15 0.00 -0.02 0.00 0.00 35.03 34.12 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 2.01 -0.39 -0.18 1.01 -1.12 -4.93 120.40 114.30 1pdx s VAL 60 Ca -0.37 -0.02 -0.29 0.00 0.00 0.00 0.00 61.98 61.30 1pdx s VAL 60 Cb 0.13 -2.99 0.01 0.00 0.00 0.00 0.00 36.38 33.53 1pdx s VAL 60 CO 0.52 0.00 1.43 -2.16 0.00 0.00 0.00 175.10 174.89 1pdx s PRO 61 N -5.75 3.61 -1.20 2.72 0.04 -1.26 -4.78 135.00 128.37 1pdx s PRO 61 Ca 0.69 1.02 -0.19 0.00 0.04 0.00 0.00 61.00 62.56 1pdx s PRO 61 Cb -0.06 -4.02 -0.03 0.00 0.04 0.00 0.00 34.50 30.43 1pdx s PRO 61 CO 0.51 -1.52 1.94 0.00 0.04 0.00 0.00 177.00 177.97 1pdx n ALA 62 N 8.75 3.53 -0.85 8.56 0.00 -1.24 -4.62 120.51 134.64 1pdx n ALA 62 Ca 0.17 -3.54 -0.31 0.00 0.00 0.00 0.00 53.44 49.76 1pdx n ALA 62 Cb 0.48 -3.57 0.03 0.00 0.00 0.00 0.00 19.45 16.39 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 9.16 -5.07 -1.91 0.00 0.00 -1.26 -4.98 120.51 116.45 1pdx n ALA 63 Ca 0.49 -0.61 0.00 0.00 0.00 0.00 0.00 53.44 53.32 1pdx n ALA 63 Cb 0.43 -0.96 0.00 0.00 0.00 0.00 0.00 19.45 18.92 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 2.98 0.00 -0.15 0.00 2.04 -1.26 -4.64 115.26 114.23 1pdx n ASN 64 Ca -0.02 -0.07 0.15 0.00 -0.44 0.00 0.00 54.58 54.20 1pdx n ASN 64 Cb 0.48 0.00 0.26 0.00 -2.53 0.00 0.00 39.78 38.00 1pdx n ASN 64 CO 0.00 0.00 0.00 1.21 -0.44 0.00 0.00 177.26 178.03 1pdx n GLU 65 N -0.07 -0.02 0.07 -3.83 2.13 -1.26 -0.10 120.64 117.55 1pdx n GLU 65 Ca 0.00 0.59 -0.06 0.00 0.66 0.00 0.00 57.16 58.36 1pdx n GLU 65 Cb 0.00 -1.08 -0.03 0.00 0.27 0.00 0.00 31.44 30.59 1pdx n GLU 65 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1pdx h ARG 66 N 0.00 -0.28 -0.55 5.31 3.08 -1.95 2.13 114.38 122.11 1pdx h ARG 66 Ca 0.37 0.02 0.02 0.00 0.07 0.00 0.00 59.98 60.47 1pdx h ARG 66 Cb 1.03 0.06 -0.03 0.00 0.08 0.00 0.00 29.97 31.11 1pdx h ARG 66 CO -0.31 -0.19 0.37 1.49 -1.07 0.00 0.00 179.97 180.26 1pdx h GLU 67 N -0.29 0.66 0.00 0.04 4.57 -0.79 0.77 114.58 119.54 1pdx h GLU 67 Ca -0.01 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.13 1pdx h GLU 67 Cb 0.27 -0.15 0.00 0.00 -0.16 0.00 0.00 28.75 28.71 1pdx h GLU 67 CO -0.05 0.43 0.00 -0.89 -1.18 0.00 0.00 179.01 177.32 1pdx n ILE 68 N -4.46 0.25 0.00 2.32 -0.00 -0.54 -2.81 119.36 114.11 1pdx n ILE 68 Ca 0.06 0.06 0.00 0.00 -0.00 0.00 0.00 62.75 62.87 1pdx n ILE 68 Cb 0.11 -0.63 0.00 0.00 -0.00 0.00 0.00 39.64 39.12 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 1.05 1.33 0.43 7.39 0.00 0.71 -1.35 105.19 114.75 1pdx n GLY 69 Ca 0.07 0.00 0.32 0.00 0.00 0.00 0.00 46.02 46.42 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 0.17 -0.10 1.61 -0.00 -1.72 1.88 114.93 116.76 1pdx h MET 70 Ca 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 59.70 59.68 1pdx h MET 70 Cb 0.00 -0.04 -0.00 0.00 -0.00 0.00 0.00 31.60 31.56 1pdx h MET 70 CO 0.00 0.11 0.03 1.25 -0.00 0.00 0.00 176.91 178.30 1pdx h LEU 71 N 0.17 0.16 -1.73 -0.10 7.12 -1.68 0.79 115.31 120.04 1pdx h LEU 71 Ca 0.76 -0.23 0.00 0.00 0.13 0.00 0.00 57.88 58.54 1pdx h LEU 71 Cb 2.24 -0.04 0.00 0.00 -0.53 0.00 0.00 40.66 42.32 1pdx h LEU 71 CO -0.42 0.35 0.00 -0.08 -0.13 0.00 0.00 178.44 178.16 1pdx h GLU 72 N -0.04 0.00 0.18 1.25 4.57 0.40 -1.87 114.58 119.07 1pdx h GLU 72 Ca 0.03 0.00 -0.34 0.00 -1.18 0.00 0.00 59.36 57.87 1pdx h GLU 72 Cb 0.25 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 28.85 1pdx h GLU 72 CO 0.00 0.00 -1.72 0.00 -1.18 0.00 0.00 179.01 176.11 1pdx n VAL 74 N -3.64 0.00 -1.62 0.00 0.24 0.05 -4.88 118.33 108.48 1pdx n VAL 74 Ca -0.25 -0.36 0.06 0.00 -2.04 0.00 0.00 64.34 61.75 1pdx n VAL 74 Cb 1.05 -0.02 0.21 0.00 -1.47 0.00 0.00 33.84 33.61 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 -2.81 2.16 -3.49 3.34 -1.04 -1.25 -5.01 114.28 106.18 1pdx n THR 75 Ca -0.02 -3.20 0.00 0.00 -2.04 0.00 0.00 64.05 58.80 1pdx n THR 75 Cb 0.61 -0.21 0.00 0.00 -1.82 0.00 0.00 70.33 68.91 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 -1.08 0.00 -0.30 2.41 0.00 -1.22 -4.78 120.51 115.54 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 0.70 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.12 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 -0.24 0.00 -1.34 0.00 2.13 -1.26 -4.88 120.64 115.04 1pdx n GLU 77 Ca 0.00 -0.51 -0.35 0.00 0.66 0.00 0.00 57.16 56.96 1pdx n GLU 77 Cb 0.00 -1.89 0.10 0.00 0.27 0.00 0.00 31.44 29.92 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 5.53 4.39 0.00 4.31 7.94 -1.26 -4.99 117.00 132.91 1pdx n LEU 78 Ca 0.12 0.67 -0.23 0.00 -1.11 0.00 0.00 56.01 55.46 1pdx n LEU 78 Cb 0.13 -1.48 -0.06 0.00 0.53 0.00 0.00 43.42 42.54 1pdx n LEU 78 CO 0.58 -1.69 -0.15 0.29 -1.11 0.00 0.00 177.39 175.31 1pdx n LYS 79 N -2.41 0.70 0.10 1.96 4.01 -1.26 -4.98 118.16 116.28 1pdx n LYS 79 Ca 0.14 -3.00 -0.03 0.00 -0.51 0.00 0.00 58.31 54.90 1pdx n LYS 79 Cb 0.49 1.46 -0.02 0.00 -0.51 0.00 0.00 35.03 36.45 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 -0.38 1.97 0.13 -2.00 -3.14 132.00 128.57 1pdx h PRO 80 Ca -0.29 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.84 1pdx h PRO 80 Cb 1.05 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.18 1pdx h PRO 80 CO 0.47 0.78 0.00 0.27 -0.23 0.00 0.00 178.00 179.29 1pdx n ASN 81 N -3.37 3.94 -4.35 1.44 0.23 -1.26 -5.03 115.26 106.86 1pdx n ASN 81 Ca 0.00 -2.62 -0.39 0.00 -0.53 0.00 0.00 54.58 51.04 1pdx n ASN 81 Cb 0.82 -0.48 0.02 0.00 -2.08 0.00 0.00 39.78 38.07 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 0.17 -2.44 -3.66 0.53 7.64 -1.19 -4.04 113.62 110.63 1pdx n SER 82 Ca 0.20 0.72 -0.15 0.00 1.01 0.00 0.00 58.87 60.65 1pdx n SER 82 Cb 0.79 -0.99 -0.08 0.00 -1.01 0.00 0.00 64.21 62.92 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 -1.43 0.76 -0.81 1.43 1.81 -0.83 -4.84 118.95 115.05 1pdx s ARG 83 Ca 0.62 0.30 -0.10 0.00 -1.72 0.00 0.00 55.73 54.83 1pdx s ARG 83 Cb -0.50 0.36 0.21 0.00 -0.45 0.00 0.00 34.95 34.57 1pdx s ARG 83 CO 0.61 -0.18 0.72 -0.51 -0.68 0.00 0.00 175.30 175.26 1pdx s LEU 84 N -0.66 6.29 0.00 2.53 2.01 -1.26 -2.15 118.68 125.44 1pdx s LEU 84 Ca -0.08 -2.88 0.00 0.00 0.01 0.00 0.00 54.13 51.19 1pdx s LEU 84 Cb -0.03 -2.11 0.00 0.00 0.01 0.00 0.00 46.19 44.06 1pdx s LEU 84 CO 0.05 -0.47 0.00 0.00 1.01 0.00 0.00 176.35 176.93 1pdx n GLN 87 N -2.52 2.69 -2.54 0.00 3.00 0.57 -4.87 117.38 113.71 1pdx n GLN 87 Ca -0.01 -0.31 -0.41 0.00 -0.01 0.00 0.00 57.00 56.27 1pdx n GLN 87 Cb 0.77 -0.80 -0.03 0.00 0.00 0.00 0.00 30.24 30.18 1pdx n GLN 87 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.06 177.48 1pdx s ILE 88 N -0.58 3.75 -0.03 5.09 -1.09 0.57 -4.69 121.20 124.21 1pdx s ILE 88 Ca 0.01 0.20 -0.26 0.00 -2.23 0.00 0.00 60.65 58.37 1pdx s ILE 88 Cb 0.01 -4.92 -0.04 0.00 -1.58 0.00 0.00 42.46 35.93 1pdx s ILE 88 CO 0.03 -1.85 0.80 -0.63 -1.23 0.00 0.00 174.94 172.06 1pdx s ILE 89 N 5.69 4.96 -0.13 2.92 1.09 -1.26 -1.41 121.20 133.06 1pdx s ILE 89 Ca 0.38 1.68 -0.26 0.00 -1.10 0.00 0.00 60.65 61.34 1pdx s ILE 89 Cb -0.07 -4.15 -0.02 0.00 -1.06 0.00 0.00 42.46 37.17 1pdx s ILE 89 CO 0.11 0.23 0.87 -0.32 -0.10 0.00 0.00 174.94 175.73 1pdx s MET 90 N 0.79 4.36 0.46 2.79 1.75 -0.40 -4.31 119.30 124.74 1pdx s MET 90 Ca 0.43 1.12 0.07 0.00 -1.25 0.00 0.00 55.69 56.05 1pdx s MET 90 Cb -0.19 -3.55 0.07 0.00 2.84 0.00 0.00 34.83 34.00 1pdx s MET 90 CO 0.22 -0.26 0.59 0.25 -0.65 0.00 0.00 175.02 175.17 1pdx n THR 91 N 4.53 0.00 0.58 10.11 -2.24 -1.26 0.02 114.28 126.03 1pdx n THR 91 Ca 0.05 -1.56 0.12 0.00 -2.27 0.00 0.00 64.05 60.39 1pdx n THR 91 Cb 0.49 -0.55 0.16 0.00 -2.10 0.00 0.00 70.33 68.33 1pdx n THR 91 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 1pdx n PRO 92 N -1.93 0.28 0.05 -0.78 -0.04 -1.26 -3.50 135.00 127.82 1pdx n PRO 92 Ca 0.11 0.07 -0.10 0.00 -0.04 0.00 0.00 63.50 63.54 1pdx n PRO 92 Cb 0.48 -1.67 -0.13 0.00 -0.04 0.00 0.00 33.50 32.14 1pdx n PRO 92 CO 0.00 0.00 0.00 1.05 -0.04 0.00 0.00 175.50 176.51 1pdx h GLU 93 N 0.00 0.07 -1.25 0.54 4.11 -2.00 -3.27 114.58 112.79 1pdx h GLU 93 Ca 0.00 -0.12 -0.29 0.00 0.07 0.00 0.00 59.36 59.02 1pdx h GLU 93 Cb 0.74 0.05 -0.15 0.00 0.50 0.00 0.00 28.75 29.89 1pdx h GLU 93 CO 0.00 0.96 0.37 1.28 0.07 0.00 0.00 179.01 181.69 1pdx n LEU 94 N -3.34 5.64 -4.59 3.06 4.77 -1.23 -4.91 117.00 116.40 1pdx n LEU 94 Ca -0.06 -2.91 -0.41 0.00 -0.03 0.00 0.00 56.01 52.59 1pdx n LEU 94 Cb 0.98 -0.86 -0.03 0.00 -2.33 0.00 0.00 43.42 41.19 1pdx n LEU 94 CO 0.48 0.99 1.80 1.51 -1.33 0.00 0.00 177.39 180.84 1pdx s ASP 95 N 0.01 5.32 0.00 -1.43 -4.77 -1.23 -2.71 116.67 111.85 1pdx s ASP 95 Ca 0.30 1.47 0.00 0.00 -3.30 0.00 0.00 52.55 51.02 1pdx s ASP 95 Cb 0.24 -2.51 0.00 0.00 -1.09 0.00 0.00 42.92 39.56 1pdx s ASP 95 CO 0.03 -2.13 0.00 0.61 0.70 0.00 0.00 175.17 174.37 1pdx n GLY 96 N 5.73 1.78 3.74 2.12 0.00 0.28 -4.43 105.19 114.41 1pdx n GLY 96 Ca 0.29 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.89 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 1.19 -3.95 -0.61 0.13 0.49 -4.82 119.36 111.80 1pdx n ILE 97 Ca 0.00 -0.30 -0.34 0.00 -1.10 0.00 0.00 62.75 61.01 1pdx n ILE 97 Cb 0.00 -1.91 -0.14 0.00 -0.84 0.00 0.00 39.64 36.75 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 -0.21 2.81 0.19 9.51 1.01 -1.26 -0.64 120.40 131.80 1pdx s VAL 98 Ca 0.62 -1.31 0.03 0.00 0.00 0.00 0.00 61.98 61.33 1pdx s VAL 98 Cb -0.51 -2.56 -0.03 0.00 0.00 0.00 0.00 36.38 33.28 1pdx s VAL 98 CO 0.51 0.01 0.32 -0.69 0.00 0.00 0.00 175.10 175.26 1pdx s VAL 99 N 1.25 5.29 -0.12 2.92 1.01 -0.68 0.88 120.40 130.95 1pdx s VAL 99 Ca -0.04 -0.73 0.02 0.00 0.00 0.00 0.00 61.98 61.23 1pdx s VAL 99 Cb -0.19 -3.78 0.01 0.00 0.00 0.00 0.00 36.38 32.42 1pdx s VAL 99 CO -0.03 -0.18 -0.19 -1.81 0.00 0.00 0.00 175.10 172.89 1pdx s ASP 100 N -3.47 2.73 -0.18 3.32 1.01 1.65 0.29 116.67 122.03 1pdx s ASP 100 Ca 0.35 -0.50 -0.07 0.00 0.71 0.00 0.00 52.55 53.03 1pdx s ASP 100 Cb -0.10 -1.24 -0.04 0.00 1.01 0.00 0.00 42.92 42.54 1pdx s ASP 100 CO 0.29 0.06 0.06 -0.69 0.21 0.00 0.00 175.17 175.10 1pdx s VAL 101 N 0.84 4.81 0.80 -1.27 1.01 -0.25 0.24 120.40 126.58 1pdx s VAL 101 Ca -0.08 -0.03 -0.09 0.00 0.00 0.00 0.00 61.98 61.78 1pdx s VAL 101 Cb -0.15 -3.16 0.12 0.00 0.00 0.00 0.00 36.38 33.18 1pdx s VAL 101 CO -0.00 0.47 1.13 -2.16 0.00 0.00 0.00 175.10 174.53 1pdx s PRO 102 N 0.32 1.59 0.14 2.72 0.04 -1.26 -2.47 135.00 136.08 1pdx s PRO 102 Ca 0.03 -0.41 0.23 0.00 0.04 0.00 0.00 61.00 60.89 1pdx s PRO 102 Cb -0.12 -2.07 0.03 0.00 0.04 0.00 0.00 34.50 32.38 1pdx s PRO 102 CO 0.00 -1.68 1.03 -0.25 0.04 0.00 0.00 177.00 176.14 1pdx n ASP 103 N -3.22 0.71 -3.84 6.66 9.92 -1.26 -4.37 116.55 121.16 1pdx n ASP 103 Ca 0.11 0.18 -0.35 0.00 -0.53 0.00 0.00 54.79 54.20 1pdx n ASP 103 Cb 0.60 0.60 -0.05 0.00 -0.64 0.00 0.00 41.12 41.63 1pdx n ASP 103 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 1pdx n ARG 104 N -2.43 3.13 -2.25 -1.24 5.12 -1.26 -4.91 116.66 112.81 1pdx n ARG 104 Ca 0.00 -4.57 -0.40 0.00 -1.93 0.00 0.00 57.85 50.96 1pdx n ARG 104 Cb 0.52 -2.39 0.02 0.00 -1.16 0.00 0.00 32.46 29.45 1pdx n ARG 104 CO 0.00 0.00 0.00 1.04 -1.93 0.00 0.00 177.63 176.74 1pdx n GLN 105 N 1.51 4.19 0.00 5.56 6.02 -1.26 -3.42 117.38 129.97 1pdx n GLN 105 Ca 0.26 -4.00 0.10 0.00 -0.01 0.00 0.00 57.00 53.35 1pdx n GLN 105 Cb 0.37 -2.39 0.57 0.00 1.02 0.00 0.00 30.24 29.82 1pdx n GLN 105 CO 0.00 0.00 0.00 -2.67 -1.01 0.00 0.00 177.06 173.38