#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 4.04 -0.01 4.33 1.02 -1.26 -1.39 119.74 126.47 1pdx s LYS 2 Ca 0.00 1.18 -0.00 0.00 0.02 0.00 0.00 55.97 57.16 1pdx s LYS 2 Cb 0.00 -2.15 0.01 0.00 -0.52 0.00 0.00 37.83 35.18 1pdx s LYS 2 CO 0.00 -0.20 0.02 0.08 -0.92 0.00 0.00 175.35 174.33 1pdx s VAL 3 N -2.17 -0.03 -0.35 3.17 1.01 -1.12 -0.60 120.40 120.31 1pdx s VAL 3 Ca 0.63 0.10 0.00 0.00 0.00 0.00 0.00 61.98 62.71 1pdx s VAL 3 Cb -0.11 -0.05 0.14 0.00 0.00 0.00 0.00 36.38 36.35 1pdx s VAL 3 CO 0.18 0.04 0.24 -0.69 0.00 0.00 0.00 175.10 174.86 1pdx s VAL 4 N 0.48 0.01 0.24 2.92 1.01 0.50 0.09 120.40 125.66 1pdx s VAL 4 Ca -0.04 -1.44 -0.30 0.00 0.00 0.00 0.00 61.98 60.20 1pdx s VAL 4 Cb -0.06 -1.01 -0.09 0.00 0.00 0.00 0.00 36.38 35.22 1pdx s VAL 4 CO -0.01 -0.87 1.32 -0.31 0.00 0.00 0.00 175.10 175.23 1pdx s TYR 5 N 1.27 3.18 0.33 5.22 1.51 -1.21 -1.12 117.35 126.53 1pdx s TYR 5 Ca 0.17 1.26 0.05 0.00 -1.01 0.00 0.00 57.07 57.54 1pdx s TYR 5 Cb -0.21 -3.64 -0.01 0.00 -0.11 0.00 0.00 41.96 37.99 1pdx s TYR 5 CO -0.04 -1.95 0.48 0.08 -1.11 0.00 0.00 175.55 173.00 1pdx s VAL 6 N -0.28 4.36 0.00 0.71 1.01 0.72 -0.74 120.40 126.18 1pdx s VAL 6 Ca 0.55 -0.91 0.00 0.00 0.00 0.00 0.00 61.98 61.62 1pdx s VAL 6 Cb -0.38 -3.53 0.00 0.00 0.00 0.00 0.00 36.38 32.47 1pdx s VAL 6 CO 0.43 -0.23 0.00 -1.54 0.00 0.00 0.00 175.10 173.76 1pdx n SER 7 N -1.65 0.00 -0.04 3.32 3.41 0.88 -0.85 113.62 118.68 1pdx n SER 7 Ca -0.02 0.00 -0.10 0.00 -0.26 0.00 0.00 58.87 58.49 1pdx n SER 7 Cb 0.58 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 64.38 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 0.74 1.17 7.33 -0.00 -1.09 -3.04 115.22 120.33 1pdx n HIS 8 Ca 0.00 0.26 0.12 0.00 -0.00 0.00 0.00 57.72 58.10 1pdx n HIS 8 Cb 0.00 -1.14 0.37 0.00 -0.00 0.00 0.00 29.99 29.22 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 -2.99 2.01 0.00 0.41 5.75 -1.26 -4.90 116.55 115.57 1pdx n ASP 9 Ca -0.22 -1.71 0.00 0.00 -0.01 0.00 0.00 54.79 52.85 1pdx n ASP 9 Cb 1.08 -0.08 0.00 0.00 -1.03 0.00 0.00 41.12 41.09 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 1.22 0.31 3.72 6.12 0.00 -1.25 -5.05 105.19 110.25 1pdx n GLY 10 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 1pdx n GLY 10 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1pdx s THR 11 N -2.00 3.52 0.12 2.61 2.01 -1.26 -4.42 115.64 116.22 1pdx s THR 11 Ca 0.00 1.12 0.00 0.00 0.31 0.00 0.00 61.69 63.12 1pdx s THR 11 Cb 0.00 -3.72 -0.00 0.00 0.01 0.00 0.00 72.50 68.79 1pdx s THR 11 CO 0.00 0.10 0.00 0.54 -0.69 0.00 0.00 174.62 174.58 1pdx n ARG 12 N 3.66 1.62 -4.41 4.92 3.00 -1.26 0.30 116.66 124.50 1pdx n ARG 12 Ca 0.10 -0.89 -0.23 0.00 -0.01 0.00 0.00 57.85 56.81 1pdx n ARG 12 Cb 0.44 0.26 -0.08 0.00 0.00 0.00 0.00 32.46 33.08 1pdx n ARG 12 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 177.63 176.65 1pdx s ARG 13 N -2.44 1.90 -0.26 5.56 3.03 0.08 -4.93 118.95 121.89 1pdx s ARG 13 Ca 0.01 -2.14 -0.01 0.00 2.03 0.00 0.00 55.73 55.61 1pdx s ARG 13 Cb 0.00 -0.10 0.14 0.00 -1.03 0.00 0.00 34.95 33.96 1pdx s ARG 13 CO 0.00 -0.61 0.36 -1.21 -1.13 0.00 0.00 175.30 172.72 1pdx s GLU 14 N -3.52 0.35 0.00 3.89 2.02 -1.25 -3.33 118.70 116.86 1pdx s GLU 14 Ca 0.31 0.28 0.00 0.00 0.02 0.00 0.00 54.97 55.58 1pdx s GLU 14 Cb 0.02 -0.51 0.00 0.00 0.10 0.00 0.00 34.13 33.74 1pdx s GLU 14 CO 0.22 -0.83 0.00 1.28 0.02 0.00 0.00 175.26 175.95 1pdx n LEU 15 N 5.35 0.00 -3.08 1.80 4.77 0.11 -4.88 117.00 121.08 1pdx n LEU 15 Ca -0.02 0.00 -0.19 0.00 -0.03 0.00 0.00 56.01 55.77 1pdx n LEU 15 Cb 0.49 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.54 1pdx n LEU 15 CO 0.03 0.00 -0.14 -0.67 -1.33 0.00 0.00 177.39 175.28 1pdx n ASP 16 N 0.00 -1.04 -4.64 -1.43 2.03 -1.26 -2.79 116.55 107.42 1pdx n ASP 16 Ca 0.00 -2.80 -0.41 0.00 0.52 0.00 0.00 54.79 52.09 1pdx n ASP 16 Cb 0.00 0.20 -0.05 0.00 -0.72 0.00 0.00 41.12 40.56 1pdx n ASP 16 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1pdx s VAL 17 N -0.30 4.89 0.23 5.18 1.01 -0.48 -4.63 120.40 126.29 1pdx s VAL 17 Ca 0.33 1.43 -0.01 0.00 0.00 0.00 0.00 61.98 63.73 1pdx s VAL 17 Cb 0.14 -4.06 0.05 0.00 0.00 0.00 0.00 36.38 32.52 1pdx s VAL 17 CO -0.16 -0.04 0.32 0.00 0.00 0.00 0.00 175.10 175.23 1pdx n ALA 18 N 5.88 -0.06 -2.07 5.51 0.00 -1.26 -2.06 120.51 126.45 1pdx n ALA 18 Ca 0.03 -0.56 -0.43 0.00 0.00 0.00 0.00 53.44 52.49 1pdx n ALA 18 Cb 0.48 0.07 -0.03 0.00 0.00 0.00 0.00 19.45 19.97 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 -2.25 6.50 0.00 0.00 -4.77 -0.13 -1.47 116.67 114.55 1pdx s ASP 19 Ca 0.20 1.88 0.00 0.00 -3.30 0.00 0.00 52.55 51.33 1pdx s ASP 19 Cb -0.01 -2.53 0.00 0.00 -1.09 0.00 0.00 42.92 39.29 1pdx s ASP 19 CO 0.14 -1.12 0.00 0.61 0.70 0.00 0.00 175.17 175.50 1pdx n GLY 20 N 4.42 2.06 3.88 2.12 0.00 -1.24 -5.00 105.19 111.42 1pdx n GLY 20 Ca 0.18 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.23 5.27 -0.11 1.61 1.01 -0.54 -4.94 120.40 120.47 1pdx s VAL 21 Ca 0.00 0.25 -0.12 0.00 0.00 0.00 0.00 61.98 62.10 1pdx s VAL 21 Cb 0.00 -3.57 -0.05 0.00 0.00 0.00 0.00 36.38 32.76 1pdx s VAL 21 CO 0.00 0.38 0.28 -0.94 0.00 0.00 0.00 175.10 174.83 1pdx s SER 22 N -1.63 6.51 0.55 3.32 1.04 -1.26 -1.09 113.70 121.14 1pdx s SER 22 Ca 0.27 0.61 0.40 0.00 0.48 0.00 0.00 55.95 57.71 1pdx s SER 22 Cb -0.13 -2.17 1.60 0.00 0.10 0.00 0.00 66.02 65.41 1pdx s SER 22 CO 0.15 0.23 1.75 -0.07 0.98 0.00 0.00 173.24 176.28 1pdx h LEU 23 N 5.80 0.01 -0.22 2.42 3.38 -1.38 4.68 115.31 130.00 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 -4.12 0.11 -0.08 1.13 1.56 -1.25 -1.35 117.12 113.11 1pdx n MET 24 Ca 0.30 0.25 -0.07 0.00 -0.27 0.00 0.00 57.70 57.91 1pdx n MET 24 Cb 1.44 -1.67 -0.02 0.00 2.15 0.00 0.00 33.22 35.12 1pdx n MET 24 CO 0.00 0.00 0.00 0.94 -0.73 0.00 0.00 175.97 176.18 1pdx n GLN 25 N -1.86 0.50 -0.04 2.12 7.27 1.53 -3.81 117.38 123.07 1pdx n GLN 25 Ca 0.04 0.36 -0.08 0.00 0.07 0.00 0.00 57.00 57.38 1pdx n GLN 25 Cb 0.27 -1.55 -0.02 0.00 2.41 0.00 0.00 30.24 31.34 1pdx n GLN 25 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1pdx h ALA 26 N -1.00 0.18 -0.53 1.69 0.00 -1.41 -2.16 119.26 116.04 1pdx h ALA 26 Ca -0.01 0.06 0.10 0.00 0.00 0.00 0.00 54.91 55.06 1pdx h ALA 26 Cb 0.78 0.10 -0.11 0.00 0.00 0.00 0.00 17.79 18.57 1pdx h ALA 26 CO -0.00 -0.43 -0.30 0.00 0.00 0.00 0.00 179.25 178.52 1pdx h ALA 27 N 1.18 -0.01 0.00 0.00 0.00 -1.44 1.62 119.26 120.61 1pdx h ALA 27 Ca 0.10 0.16 0.00 0.00 0.00 0.00 0.00 54.91 55.17 1pdx h ALA 27 Cb 0.12 0.70 0.00 0.00 0.00 0.00 0.00 17.79 18.61 1pdx h ALA 27 CO -0.17 -0.65 0.00 0.28 0.00 0.00 0.00 179.25 178.72 1pdx n VAL 28 N -5.43 0.62 -0.07 0.00 0.31 -0.94 0.85 118.33 113.67 1pdx n VAL 28 Ca 0.04 0.16 -0.06 0.00 -0.01 0.00 0.00 64.34 64.46 1pdx n VAL 28 Cb 0.34 -1.07 -0.12 0.00 -0.91 0.00 0.00 33.84 32.09 1pdx n VAL 28 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 1pdx n SER 29 N -1.19 1.36 -0.93 4.52 3.41 0.52 -4.34 113.62 116.98 1pdx n SER 29 Ca 0.03 0.00 0.11 0.00 -0.26 0.00 0.00 58.87 58.76 1pdx n SER 29 Cb 0.03 0.93 0.26 0.00 -0.26 0.00 0.00 64.21 65.18 1pdx n SER 29 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 1pdx n ASN 30 N -2.51 2.80 0.00 4.04 3.02 0.61 -4.89 115.26 118.34 1pdx n ASN 30 Ca -0.22 -1.90 0.00 0.00 -0.03 0.00 0.00 54.58 52.43 1pdx n ASN 30 Cb 0.94 -0.17 0.00 0.00 -0.61 0.00 0.00 39.78 39.93 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 1.37 0.75 0.11 7.41 0.00 -0.37 -4.97 105.19 109.48 1pdx n GLY 31 Ca 0.18 -0.08 -0.03 0.00 0.00 0.00 0.00 46.02 46.09 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 -0.21 -0.61 2.04 0.16 -3.33 117.51 115.55 1pdx h ILE 32 Ca 0.00 -0.78 -0.44 0.00 1.00 0.00 0.00 64.86 64.64 1pdx h ILE 32 Cb 0.00 0.00 -0.05 0.00 -0.74 0.00 0.00 36.82 36.03 1pdx h ILE 32 CO 0.00 0.00 1.45 -1.22 0.00 0.00 0.00 178.15 178.38 1pdx n TYR 33 N -4.67 1.26 -0.37 1.37 4.02 -1.09 -4.68 117.16 112.99 1pdx n TYR 33 Ca -0.02 -2.23 0.36 0.00 -0.01 0.00 0.00 57.90 55.99 1pdx n TYR 33 Cb 0.07 -1.92 0.72 0.00 -0.02 0.00 0.00 39.34 38.19 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 3.85 0.08 -3.08 7.72 2.03 -1.86 -3.38 116.42 121.78 1pdx h ASP 34 Ca 0.50 0.02 -0.53 0.00 -0.73 0.00 0.00 57.03 56.29 1pdx h ASP 34 Cb 0.89 0.01 0.02 0.00 -0.83 0.00 0.00 39.33 39.42 1pdx h ASP 34 CO 0.96 0.00 0.70 -0.63 -1.03 0.00 0.00 179.24 179.25 1pdx s ILE 35 N -5.03 3.33 -1.18 4.15 -1.09 -1.26 -4.91 121.20 115.21 1pdx s ILE 35 Ca -0.06 0.98 -0.04 0.00 -2.23 0.00 0.00 60.65 59.29 1pdx s ILE 35 Cb 0.24 -3.62 0.15 0.00 -1.58 0.00 0.00 42.46 37.65 1pdx s ILE 35 CO 0.82 0.09 2.32 0.55 -1.23 0.00 0.00 174.94 177.48 1pdx n VAL 36 N 3.71 5.19 -2.12 2.92 3.14 -1.26 -4.85 118.33 125.07 1pdx n VAL 36 Ca 0.10 -4.50 -0.42 0.00 -2.96 0.00 0.00 64.34 56.56 1pdx n VAL 36 Cb 0.43 -1.92 0.00 0.00 -1.06 0.00 0.00 33.84 31.29 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 1.27 4.66 3.34 7.55 0.00 -1.26 -4.89 105.19 115.87 1pdx n GLY 37 Ca 0.58 -1.93 -0.46 0.00 0.00 0.00 0.00 46.02 44.21 1pdx n GLY 37 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1pdx s ASP 38 N 1.62 6.98 0.00 1.61 1.11 -1.26 -4.85 116.67 121.88 1pdx s ASP 38 Ca 0.42 -3.03 0.02 0.00 0.18 0.00 0.00 52.55 50.14 1pdx s ASP 38 Cb 0.11 -2.22 0.07 0.00 1.07 0.00 0.00 42.92 41.95 1pdx s ASP 38 CO -0.03 -0.48 1.01 0.00 1.18 0.00 0.00 175.17 176.85 1pdx n GLY 40 N -1.31 -0.37 2.42 0.00 0.00 -1.26 -1.25 105.19 103.42 1pdx n GLY 40 Ca 0.00 0.15 -0.19 0.00 0.00 0.00 0.00 46.02 45.99 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 -1.64 -0.21 1.53 -0.02 0.00 -1.26 -4.84 105.19 98.75 1pdx n GLY 41 Ca -0.17 0.00 0.10 0.00 0.00 0.00 0.00 46.02 45.96 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 -1.88 4.49 -4.14 1.61 2.88 -0.38 -4.95 113.62 111.25 1pdx n SER 42 Ca -0.22 -2.28 -0.36 0.00 -1.33 0.00 0.00 58.87 54.68 1pdx n SER 42 Cb 0.67 -0.55 -0.04 0.00 -0.75 0.00 0.00 64.21 63.54 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 1.36 -2.27 -0.39 -1.46 0.00 -1.26 -4.84 120.51 111.65 1pdx n ALA 43 Ca 0.26 -0.45 0.00 0.00 0.00 0.00 0.00 53.44 53.25 1pdx n ALA 43 Cb 0.80 -1.78 0.00 0.00 0.00 0.00 0.00 19.45 18.47 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 -2.62 1.16 -4.38 0.00 2.88 -1.26 -5.08 113.62 104.32 1pdx n SER 44 Ca -0.23 -1.55 -0.19 0.00 -1.33 0.00 0.00 58.87 55.57 1pdx n SER 44 Cb 0.64 0.00 -0.10 0.00 -0.75 0.00 0.00 64.21 64.00 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 -0.56 1.03 1.36 0.00 0.00 -1.25 -4.87 120.51 116.22 1pdx n ALA 46 Ca -0.02 -0.25 0.14 0.00 0.00 0.00 0.00 53.44 53.30 1pdx n ALA 46 Cb 0.66 -0.01 0.52 0.00 0.00 0.00 0.00 19.45 20.62 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 0.00 -0.31 0.00 -2.24 -0.61 -3.87 114.28 107.25 1pdx n THR 47 Ca 0.00 -0.10 -0.14 0.00 -2.27 0.00 0.00 64.05 61.54 1pdx n THR 47 Cb 0.50 0.14 0.11 0.00 -2.10 0.00 0.00 70.33 68.98 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 -1.94 3.19 0.40 0.00 5.65 -1.25 -3.51 115.29 117.82 1pdx s HIS 49 Ca 0.34 1.19 -0.15 0.00 0.25 0.00 0.00 55.06 56.68 1pdx s HIS 49 Cb 0.28 -3.66 0.06 0.00 -1.18 0.00 0.00 32.58 28.09 1pdx s HIS 49 CO 0.06 -2.06 0.79 0.14 -0.65 0.00 0.00 174.74 173.03 1pdx s VAL 50 N 0.02 0.00 -0.14 0.89 -7.23 -0.70 -4.45 120.40 108.78 1pdx s VAL 50 Ca 0.57 -1.01 -0.04 0.00 -1.81 0.00 0.00 61.98 59.69 1pdx s VAL 50 Cb -0.38 -2.98 0.05 0.00 0.56 0.00 0.00 36.38 33.63 1pdx s VAL 50 CO 0.40 0.00 0.06 -0.31 -0.31 0.00 0.00 175.10 174.94 1pdx s TYR 51 N -2.13 0.37 0.00 2.82 2.02 0.45 -1.76 117.35 119.12 1pdx s TYR 51 Ca 0.16 -0.27 -0.27 0.00 -0.37 0.00 0.00 57.07 56.32 1pdx s TYR 51 Cb -0.05 -0.72 -0.04 0.00 -0.40 0.00 0.00 41.96 40.75 1pdx s TYR 51 CO 0.12 -0.44 0.86 0.08 -1.57 0.00 0.00 175.55 174.61 1pdx s VAL 52 N 2.08 4.85 0.77 0.71 1.01 -1.25 0.46 120.40 129.02 1pdx s VAL 52 Ca 0.02 1.82 -0.17 0.00 0.00 0.00 0.00 61.98 63.66 1pdx s VAL 52 Cb -0.15 -4.21 -0.10 0.00 0.00 0.00 0.00 36.38 31.92 1pdx s VAL 52 CO -0.07 0.24 -0.09 -0.46 0.00 0.00 0.00 175.10 174.72 1pdx n ASN 53 N 3.54 -3.50 0.00 3.32 2.04 0.17 -4.61 115.26 116.23 1pdx n ASN 53 Ca 0.02 0.46 0.06 0.00 -0.44 0.00 0.00 54.58 54.68 1pdx n ASN 53 Cb 0.51 -0.97 0.34 0.00 -2.53 0.00 0.00 39.78 37.13 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 0.84 0.33 -0.19 -3.83 0.28 -1.26 -2.09 120.64 114.72 1pdx n GLU 54 Ca 0.05 0.03 0.12 0.00 -0.16 0.00 0.00 57.16 57.20 1pdx n GLU 54 Cb 0.51 -1.50 0.24 0.00 1.43 0.00 0.00 31.44 32.12 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 -1.05 2.43 -1.01 -1.84 0.00 -1.26 -4.26 120.51 113.52 1pdx n ALA 55 Ca 0.08 -0.95 0.00 0.00 0.00 0.00 0.00 53.44 52.58 1pdx n ALA 55 Cb 0.05 -0.91 0.00 0.00 0.00 0.00 0.00 19.45 18.59 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 1.35 0.00 -0.01 0.00 3.01 -0.89 -4.61 117.46 116.31 1pdx n PHE 56 Ca 0.19 0.00 -0.09 0.00 1.01 0.00 0.00 57.45 58.56 1pdx n PHE 56 Cb 0.57 0.00 -0.14 0.00 -0.01 0.00 0.00 39.48 39.90 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 1.44 0.93 -0.37 4.37 1.35 -1.71 -2.98 112.91 115.94 1pdx h THR 57 Ca 0.00 -2.77 -0.02 0.00 -0.55 0.00 0.00 66.41 63.07 1pdx h THR 57 Cb 0.61 2.47 -0.01 0.00 -1.73 0.00 0.00 68.15 69.48 1pdx h THR 57 CO 0.00 0.55 0.02 0.47 -0.25 0.00 0.00 175.52 176.30 1pdx n ASP 58 N -3.09 4.34 0.00 5.36 9.92 -1.26 -4.42 116.55 127.40 1pdx n ASP 58 Ca -0.15 -3.05 0.00 0.00 -0.53 0.00 0.00 54.79 51.05 1pdx n ASP 58 Cb 1.04 -0.60 0.00 0.00 -0.64 0.00 0.00 41.12 40.92 1pdx n ASP 58 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 1pdx n LYS 59 N -0.25 0.00 -1.04 -1.24 5.02 -1.25 -5.04 118.16 114.35 1pdx n LYS 59 Ca 0.25 0.00 -0.20 0.00 -2.02 0.00 0.00 58.31 56.34 1pdx n LYS 59 Cb 1.01 -0.47 0.15 0.00 -0.02 0.00 0.00 35.03 35.70 1pdx n LYS 59 CO 0.00 0.00 0.00 1.55 -0.52 0.00 0.00 177.40 178.43 1pdx n VAL 60 N -2.70 0.00 -1.68 -0.18 3.14 -1.13 -4.88 118.33 110.91 1pdx n VAL 60 Ca 0.00 -0.52 -0.42 0.00 -2.96 0.00 0.00 64.34 60.43 1pdx n VAL 60 Cb 0.35 -1.45 -0.03 0.00 -1.06 0.00 0.00 33.84 31.65 1pdx n VAL 60 CO 0.00 0.00 0.00 -0.81 -6.46 0.00 0.00 176.83 169.56 1pdx n PRO 61 N -3.28 2.81 -1.07 1.45 -0.04 -1.26 -4.81 135.00 128.80 1pdx n PRO 61 Ca 0.11 1.03 -0.39 0.00 -0.04 0.00 0.00 63.50 64.21 1pdx n PRO 61 Cb 0.40 -2.95 -0.05 0.00 -0.04 0.00 0.00 33.50 30.86 1pdx n PRO 61 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1pdx n ALA 62 N 6.52 3.61 -1.04 0.55 0.00 -1.26 -4.82 120.51 124.07 1pdx n ALA 62 Ca 0.19 -3.03 -0.33 0.00 0.00 0.00 0.00 53.44 50.26 1pdx n ALA 62 Cb 0.39 -3.50 0.01 0.00 0.00 0.00 0.00 19.45 16.35 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 6.78 -3.28 -1.89 0.00 0.00 -1.26 -4.97 120.51 115.88 1pdx n ALA 63 Ca 0.48 -0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.78 1pdx n ALA 63 Cb 0.35 -1.18 0.00 0.00 0.00 0.00 0.00 19.45 18.62 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 2.33 0.00 0.18 0.00 6.94 -1.26 -4.81 115.26 118.64 1pdx n ASN 64 Ca 0.05 -0.42 0.18 0.00 -0.02 0.00 0.00 54.58 54.37 1pdx n ASN 64 Cb 0.42 0.00 0.81 0.00 -2.36 0.00 0.00 39.78 38.65 1pdx n ASN 64 CO 0.00 0.00 0.00 1.05 -1.03 0.00 0.00 177.26 177.28 1pdx h GLU 65 N 0.00 0.00 0.49 -3.83 4.11 -1.93 -1.31 114.58 112.11 1pdx h GLU 65 Ca 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 59.36 59.41 1pdx h GLU 65 Cb 0.00 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 1pdx h GLU 65 CO 0.00 0.00 -0.43 0.00 0.07 0.00 0.00 179.01 178.65 1pdx h ARG 66 N 0.00 -0.87 -0.16 1.06 3.08 -1.97 2.74 114.38 118.26 1pdx h ARG 66 Ca 0.12 0.06 0.02 0.00 0.07 0.00 0.00 59.98 60.25 1pdx h ARG 66 Cb 0.67 0.20 -0.02 0.00 0.08 0.00 0.00 29.97 30.89 1pdx h ARG 66 CO -0.00 -0.58 0.01 1.49 -1.07 0.00 0.00 179.97 179.82 1pdx h GLU 67 N -0.91 0.07 0.00 0.04 4.81 -1.73 0.23 114.58 117.09 1pdx h GLU 67 Ca -0.06 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.16 1pdx h GLU 67 Cb 0.77 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 30.13 1pdx h GLU 67 CO -0.02 0.05 0.00 -0.89 -0.73 0.00 0.00 179.01 177.42 1pdx n ILE 68 N -5.11 0.06 0.00 2.32 5.41 -0.56 -1.89 119.36 119.59 1pdx n ILE 68 Ca -0.03 0.01 0.00 0.00 1.00 0.00 0.00 62.75 63.73 1pdx n ILE 68 Cb 0.09 -0.67 0.00 0.00 -0.71 0.00 0.00 39.64 38.35 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 0.39 -0.05 0.47 7.39 0.00 0.92 -2.10 105.19 112.21 1pdx n GLY 69 Ca 0.15 0.00 0.26 0.00 0.00 0.00 0.00 46.02 46.43 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 0.00 -0.01 1.61 -0.00 -1.44 1.31 114.93 116.40 1pdx h MET 70 Ca 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 59.70 59.66 1pdx h MET 70 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.60 1pdx h MET 70 CO 0.00 0.00 -0.15 1.25 -0.00 0.00 0.00 176.91 178.01 1pdx h LEU 71 N 0.00 0.15 -1.60 -0.10 7.12 -1.55 -2.50 115.31 116.84 1pdx h LEU 71 Ca 0.36 -0.72 0.00 0.00 0.13 0.00 0.00 57.88 57.65 1pdx h LEU 71 Cb 2.02 -0.05 0.00 0.00 -0.53 0.00 0.00 40.66 42.10 1pdx h LEU 71 CO -0.00 0.85 0.09 1.05 -0.13 0.00 0.00 178.44 180.30 1pdx h GLU 72 N -0.53 0.00 0.01 1.25 -0.00 0.22 -0.87 114.58 114.65 1pdx h GLU 72 Ca -0.01 0.00 -0.27 0.00 -0.00 0.00 0.00 59.36 59.08 1pdx h GLU 72 Cb 0.86 0.00 -0.04 0.00 -0.00 0.00 0.00 28.75 29.57 1pdx h GLU 72 CO 0.03 0.00 -1.47 0.00 -0.00 0.00 0.00 179.01 177.57 1pdx n VAL 74 N -3.17 0.00 -0.75 0.00 0.24 -0.33 -4.91 118.33 109.41 1pdx n VAL 74 Ca -0.11 -0.21 0.07 0.00 -2.04 0.00 0.00 64.34 62.04 1pdx n VAL 74 Cb 1.01 -0.44 0.10 0.00 -1.47 0.00 0.00 33.84 33.04 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 -4.20 1.60 -2.79 3.34 -1.04 -1.26 -5.01 114.28 104.93 1pdx n THR 75 Ca -0.00 -1.87 0.00 0.00 -2.04 0.00 0.00 64.05 60.14 1pdx n THR 75 Cb 0.65 -0.01 0.00 0.00 -1.82 0.00 0.00 70.33 69.15 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 -1.14 0.00 -0.28 2.41 0.00 -1.24 -4.88 120.51 115.38 1pdx n ALA 76 Ca 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.50 1pdx n ALA 76 Cb 0.52 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.96 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 -0.35 0.00 -1.26 0.00 2.13 -1.26 -4.87 120.64 115.02 1pdx n GLU 77 Ca 0.00 -0.37 -0.35 0.00 0.66 0.00 0.00 57.16 57.10 1pdx n GLU 77 Cb 0.00 -1.68 0.10 0.00 0.27 0.00 0.00 31.44 30.13 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 4.56 3.18 -4.35 4.31 7.94 -1.26 -4.97 117.00 126.41 1pdx n LEU 78 Ca 0.05 0.62 -0.19 0.00 -1.11 0.00 0.00 56.01 55.38 1pdx n LEU 78 Cb 0.06 -1.40 -0.09 0.00 0.53 0.00 0.00 43.42 42.53 1pdx n LEU 78 CO 0.41 -2.18 -0.20 -0.54 -1.11 0.00 0.00 177.39 173.76 1pdx s LYS 79 N -3.46 1.61 0.39 1.96 -0.14 -1.26 -4.95 119.74 113.89 1pdx s LYS 79 Ca 0.71 -1.92 0.19 0.00 -1.36 0.00 0.00 55.97 53.60 1pdx s LYS 79 Cb -0.33 -0.16 0.77 0.00 -1.68 0.00 0.00 37.83 36.44 1pdx s LYS 79 CO 0.52 -0.44 1.78 -1.00 -0.76 0.00 0.00 175.35 175.45 1pdx h PRO 80 N 2.19 0.00 -0.31 -1.68 0.13 -2.00 -2.75 132.00 127.59 1pdx h PRO 80 Ca -0.34 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.79 1pdx h PRO 80 Cb 1.25 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.38 1pdx h PRO 80 CO 0.53 0.34 0.00 0.27 -0.23 0.00 0.00 178.00 178.91 1pdx n ASN 81 N -3.59 3.63 -4.21 1.44 6.94 -1.26 -5.04 115.26 113.17 1pdx n ASN 81 Ca -0.01 -2.64 -0.35 0.00 -0.02 0.00 0.00 54.58 51.56 1pdx n ASN 81 Cb 0.47 -0.44 0.07 0.00 -2.36 0.00 0.00 39.78 37.51 1pdx n ASN 81 CO 0.00 0.00 0.00 -1.20 -1.03 0.00 0.00 177.26 175.03 1pdx n SER 82 N -0.06 -4.02 -3.56 0.53 7.64 -1.04 -3.86 113.62 109.25 1pdx n SER 82 Ca 0.18 0.32 -0.10 0.00 1.01 0.00 0.00 58.87 60.28 1pdx n SER 82 Cb 0.74 -0.96 -0.04 0.00 -1.01 0.00 0.00 64.21 62.93 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 -2.52 0.65 -0.77 1.43 0.52 -0.72 -4.79 118.95 112.74 1pdx s ARG 83 Ca 0.50 0.01 -0.08 0.00 -0.52 0.00 0.00 55.73 55.64 1pdx s ARG 83 Cb -0.24 0.30 0.20 0.00 0.52 0.00 0.00 34.95 35.73 1pdx s ARG 83 CO 0.74 -0.23 0.66 -0.51 0.02 0.00 0.00 175.30 175.98 1pdx s LEU 84 N -1.54 6.02 0.00 2.53 2.01 -1.26 -1.73 118.68 124.71 1pdx s LEU 84 Ca 0.01 -2.92 0.00 0.00 0.01 0.00 0.00 54.13 51.23 1pdx s LEU 84 Cb -0.01 -2.04 0.00 0.00 0.01 0.00 0.00 46.19 44.15 1pdx s LEU 84 CO -0.01 -0.44 0.00 0.00 1.01 0.00 0.00 176.35 176.91 1pdx n GLN 87 N -1.26 1.44 -4.08 0.00 3.00 0.31 -4.94 117.38 111.86 1pdx n GLN 87 Ca 0.00 -2.64 -0.33 0.00 -0.01 0.00 0.00 57.00 54.02 1pdx n GLN 87 Cb 0.22 -1.54 -0.15 0.00 0.00 0.00 0.00 30.24 28.77 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 -2.89 2.26 -0.19 5.09 -1.09 0.55 -4.56 121.20 120.38 1pdx s ILE 88 Ca 0.33 -1.05 -0.09 0.00 -2.23 0.00 0.00 60.65 57.61 1pdx s ILE 88 Cb 0.29 -2.05 -0.05 0.00 -1.58 0.00 0.00 42.46 39.07 1pdx s ILE 88 CO 0.03 0.39 0.13 -0.63 -1.23 0.00 0.00 174.94 173.63 1pdx s ILE 89 N 1.27 5.39 -0.03 2.92 -1.09 -1.26 -1.32 121.20 127.09 1pdx s ILE 89 Ca 0.02 0.18 -0.28 0.00 -2.23 0.00 0.00 60.65 58.34 1pdx s ILE 89 Cb -0.15 -3.44 -0.03 0.00 -1.58 0.00 0.00 42.46 37.26 1pdx s ILE 89 CO -0.10 0.47 0.90 -0.04 -1.23 0.00 0.00 174.94 174.94 1pdx s MET 90 N 0.13 4.51 0.32 2.79 -1.94 -0.25 -4.28 119.30 120.58 1pdx s MET 90 Ca 0.09 1.25 0.08 0.00 -1.71 0.00 0.00 55.69 55.40 1pdx s MET 90 Cb -0.11 -3.46 -0.04 0.00 2.01 0.00 0.00 34.83 33.23 1pdx s MET 90 CO -0.01 -0.03 0.13 0.95 -0.01 0.00 0.00 175.02 176.05 1pdx s THR 91 N 1.01 3.29 -1.07 2.05 -4.23 -1.26 -0.95 115.64 114.47 1pdx s THR 91 Ca 0.47 -1.69 0.08 0.00 -1.18 0.00 0.00 61.69 59.37 1pdx s THR 91 Cb -0.20 -3.00 0.07 0.00 1.34 0.00 0.00 72.50 70.71 1pdx s THR 91 CO 0.24 -0.24 1.22 -0.81 -0.54 0.00 0.00 174.62 174.49 1pdx n PRO 92 N -1.11 0.02 -0.03 3.99 -0.04 -1.26 -1.20 135.00 135.36 1pdx n PRO 92 Ca -0.04 0.34 -0.06 0.00 -0.04 0.00 0.00 63.50 63.70 1pdx n PRO 92 Cb 0.60 -1.50 -0.14 0.00 -0.04 0.00 0.00 33.50 32.43 1pdx n PRO 92 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 1pdx n GLU 93 N -1.46 0.65 -0.82 0.54 0.28 -1.26 -4.06 120.64 114.50 1pdx n GLU 93 Ca 0.02 0.16 -0.17 0.00 -0.16 0.00 0.00 57.16 57.02 1pdx n GLU 93 Cb 0.08 -1.70 0.08 0.00 1.43 0.00 0.00 31.44 31.34 1pdx n GLU 93 CO 0.00 0.00 0.00 1.28 -0.16 0.00 0.00 177.13 178.25 1pdx n LEU 94 N -2.88 5.80 -4.57 -1.84 4.77 -0.34 -4.90 117.00 113.04 1pdx n LEU 94 Ca -0.20 -3.04 -0.39 0.00 -0.03 0.00 0.00 56.01 52.35 1pdx n LEU 94 Cb 1.02 -0.83 -0.03 0.00 -2.33 0.00 0.00 43.42 41.24 1pdx n LEU 94 CO 0.44 1.00 1.78 1.51 -1.33 0.00 0.00 177.39 180.80 1pdx s ASP 95 N -0.31 5.12 0.00 -1.43 -4.77 -1.19 -2.41 116.67 111.69 1pdx s ASP 95 Ca 0.35 1.07 0.00 0.00 -3.30 0.00 0.00 52.55 50.67 1pdx s ASP 95 Cb 0.29 -2.51 0.00 0.00 -1.09 0.00 0.00 42.92 39.60 1pdx s ASP 95 CO 0.04 -2.36 0.00 0.61 0.70 0.00 0.00 175.17 174.16 1pdx n GLY 96 N 5.77 1.33 3.57 2.12 0.00 0.23 -4.43 105.19 113.77 1pdx n GLY 96 Ca 0.28 0.00 -0.41 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 2.33 -4.04 -0.61 0.13 -0.92 -4.73 119.36 111.53 1pdx n ILE 97 Ca 0.00 -0.50 -0.31 0.00 -1.10 0.00 0.00 62.75 60.84 1pdx n ILE 97 Cb 0.00 -0.99 -0.16 0.00 -0.84 0.00 0.00 39.64 37.66 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 -1.32 1.90 0.28 9.51 1.01 -1.26 -0.37 120.40 130.16 1pdx s VAL 98 Ca 0.64 -1.26 0.04 0.00 0.00 0.00 0.00 61.98 61.39 1pdx s VAL 98 Cb -0.57 -1.97 -0.03 0.00 0.00 0.00 0.00 36.38 33.81 1pdx s VAL 98 CO 0.57 0.13 0.43 -0.69 0.00 0.00 0.00 175.10 175.53 1pdx s VAL 99 N 1.26 5.11 -0.15 2.92 1.01 -0.28 0.45 120.40 130.72 1pdx s VAL 99 Ca -0.04 -0.81 0.01 0.00 0.00 0.00 0.00 61.98 61.14 1pdx s VAL 99 Cb -0.17 -3.83 0.02 0.00 0.00 0.00 0.00 36.38 32.40 1pdx s VAL 99 CO -0.08 -0.39 -0.16 -1.81 0.00 0.00 0.00 175.10 172.66 1pdx s ASP 100 N -4.01 2.80 -0.20 3.32 1.11 1.65 0.26 116.67 121.61 1pdx s ASP 100 Ca 0.37 -0.53 -0.14 0.00 0.18 0.00 0.00 52.55 52.43 1pdx s ASP 100 Cb -0.09 -1.26 -0.04 0.00 1.07 0.00 0.00 42.92 42.59 1pdx s ASP 100 CO 0.32 -0.03 0.31 -0.69 1.18 0.00 0.00 175.17 176.25 1pdx s VAL 101 N 1.39 5.27 0.74 -1.27 1.01 -0.03 0.17 120.40 127.69 1pdx s VAL 101 Ca 0.04 0.53 -0.12 0.00 0.00 0.00 0.00 61.98 62.44 1pdx s VAL 101 Cb -0.13 -3.64 0.04 0.00 0.00 0.00 0.00 36.38 32.64 1pdx s VAL 101 CO -0.11 0.32 1.12 -2.16 0.00 0.00 0.00 175.10 174.27 1pdx s PRO 102 N 0.95 2.56 0.13 2.72 0.04 -1.26 -2.68 135.00 137.45 1pdx s PRO 102 Ca 0.15 0.38 0.24 0.00 0.04 0.00 0.00 61.00 61.81 1pdx s PRO 102 Cb -0.14 -1.99 0.23 0.00 0.04 0.00 0.00 34.50 32.64 1pdx s PRO 102 CO 0.06 -1.23 1.23 0.22 0.04 0.00 0.00 177.00 177.31 1pdx h ASP 103 N -0.80 0.00 -3.62 6.66 1.82 -1.94 -3.40 116.42 115.15 1pdx h ASP 103 Ca -0.45 -0.19 -0.71 0.00 -0.39 0.00 0.00 57.03 55.29 1pdx h ASP 103 Cb 1.28 0.00 -0.35 0.00 0.68 0.00 0.00 39.33 40.94 1pdx h ASP 103 CO 0.64 0.10 -0.15 -0.13 -1.61 0.00 0.00 179.24 178.08 1pdx s ARG 104 N -3.21 3.10 -0.94 0.28 1.81 -1.26 -4.95 118.95 113.78 1pdx s ARG 104 Ca 0.04 -3.02 -0.01 0.00 -1.72 0.00 0.00 55.73 51.03 1pdx s ARG 104 Cb 0.13 -3.93 0.33 0.00 -0.45 0.00 0.00 34.95 31.03 1pdx s ARG 104 CO 0.75 -1.24 1.79 1.04 -0.68 0.00 0.00 175.30 176.96 1pdx n GLN 105 N 2.75 4.62 0.00 3.54 6.02 -1.26 -3.72 117.38 129.33 1pdx n GLN 105 Ca 0.17 -4.42 0.11 0.00 -0.01 0.00 0.00 57.00 52.85 1pdx n GLN 105 Cb 0.38 -2.40 0.64 0.00 1.02 0.00 0.00 30.24 29.88 1pdx n GLN 105 CO 0.00 0.00 0.00 -2.67 -1.01 0.00 0.00 177.06 173.38