#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 3.56 -0.02 4.33 1.02 -1.26 -1.42 119.74 125.96 1pdx s LYS 2 Ca 0.00 1.70 0.00 0.00 0.02 0.00 0.00 55.97 57.69 1pdx s LYS 2 Cb 0.00 -2.21 0.02 0.00 -0.52 0.00 0.00 37.83 35.11 1pdx s LYS 2 CO 0.00 -0.70 -0.00 0.08 -0.92 0.00 0.00 175.35 173.81 1pdx s VAL 3 N -1.65 0.12 -0.33 3.17 1.01 -1.18 -0.50 120.40 121.03 1pdx s VAL 3 Ca 0.68 0.04 -0.00 0.00 0.00 0.00 0.00 61.98 62.69 1pdx s VAL 3 Cb -0.26 -0.18 0.13 0.00 0.00 0.00 0.00 36.38 36.07 1pdx s VAL 3 CO 0.31 0.09 0.24 -0.69 0.00 0.00 0.00 175.10 175.05 1pdx s VAL 4 N 0.57 -0.08 0.83 2.92 1.01 0.10 0.12 120.40 125.87 1pdx s VAL 4 Ca -0.05 -1.18 -0.11 0.00 0.00 0.00 0.00 61.98 60.64 1pdx s VAL 4 Cb -0.08 -0.97 0.09 0.00 0.00 0.00 0.00 36.38 35.42 1pdx s VAL 4 CO -0.01 -0.78 1.09 -0.31 0.00 0.00 0.00 175.10 175.09 1pdx s TYR 5 N 1.56 2.44 0.31 5.22 1.51 -1.17 -1.42 117.35 125.80 1pdx s TYR 5 Ca 0.15 1.41 0.04 0.00 -1.01 0.00 0.00 57.07 57.66 1pdx s TYR 5 Cb -0.19 -3.10 -0.06 0.00 -0.11 0.00 0.00 41.96 38.50 1pdx s TYR 5 CO -0.13 -2.10 0.03 0.08 -1.11 0.00 0.00 175.55 172.32 1pdx s VAL 6 N -2.92 1.27 0.00 0.71 1.01 0.39 -1.19 120.40 119.66 1pdx s VAL 6 Ca 0.62 -2.03 0.00 0.00 0.00 0.00 0.00 61.98 60.58 1pdx s VAL 6 Cb -0.18 -2.69 0.00 0.00 0.00 0.00 0.00 36.38 33.52 1pdx s VAL 6 CO 0.56 -0.09 0.00 -1.54 0.00 0.00 0.00 175.10 174.03 1pdx n SER 7 N -0.64 0.15 -0.04 3.32 3.41 0.81 -1.33 113.62 119.30 1pdx n SER 7 Ca -0.03 0.00 -0.08 0.00 -0.26 0.00 0.00 58.87 58.49 1pdx n SER 7 Cb 0.66 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 64.46 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 0.80 0.83 7.33 -0.00 -1.11 -3.19 115.22 119.89 1pdx n HIS 8 Ca 0.00 0.29 0.12 0.00 -0.00 0.00 0.00 57.72 58.13 1pdx n HIS 8 Cb 0.00 -1.15 0.14 0.00 -0.00 0.00 0.00 29.99 28.98 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 -2.98 0.61 0.00 0.41 5.68 -1.26 -4.93 116.55 114.08 1pdx n ASP 9 Ca -0.20 -0.27 0.00 0.00 -0.50 0.00 0.00 54.79 53.82 1pdx n ASP 9 Cb 1.06 0.46 0.00 0.00 -1.14 0.00 0.00 41.12 41.50 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 1.44 1.22 3.72 6.12 0.00 -1.25 -5.09 105.19 111.36 1pdx n GLY 10 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 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 3.62 0.44 2.61 2.01 -1.26 -4.38 115.64 116.68 1pdx s THR 11 Ca 0.00 1.20 0.04 0.00 0.31 0.00 0.00 61.69 63.25 1pdx s THR 11 Cb 0.00 -3.77 -0.05 0.00 0.01 0.00 0.00 72.50 68.69 1pdx s THR 11 CO 0.00 0.12 0.01 -0.13 -0.69 0.00 0.00 174.62 173.93 1pdx s ARG 12 N 0.78 2.03 0.36 4.92 3.00 -1.25 0.28 118.95 129.07 1pdx s ARG 12 Ca 0.60 -2.21 0.05 0.00 0.00 0.00 0.00 55.73 54.17 1pdx s ARG 12 Cb -0.33 -1.52 -0.02 0.00 0.00 0.00 0.00 34.95 33.08 1pdx s ARG 12 CO 0.31 -0.19 0.19 2.89 0.00 0.00 0.00 175.30 178.50 1pdx n ARG 13 N -1.06 0.51 -3.43 3.54 0.00 -0.34 -4.93 116.66 110.95 1pdx n ARG 13 Ca -0.10 -3.22 -0.08 0.00 -0.00 0.00 0.00 57.85 54.44 1pdx n ARG 13 Cb 0.67 2.10 -0.08 0.00 -0.00 0.00 0.00 32.46 35.15 1pdx n ARG 13 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.63 176.42 1pdx s GLU 14 N -3.39 0.35 0.00 2.89 2.02 -1.25 -3.05 118.70 116.26 1pdx s GLU 14 Ca 0.27 0.70 0.00 0.00 0.02 0.00 0.00 54.97 55.95 1pdx s GLU 14 Cb 0.01 -0.21 0.00 0.00 0.10 0.00 0.00 34.13 34.04 1pdx s GLU 14 CO 0.19 -0.53 0.00 1.28 0.02 0.00 0.00 175.26 176.22 1pdx n LEU 15 N 5.37 0.00 -2.93 1.80 4.77 0.12 -4.92 117.00 121.22 1pdx n LEU 15 Ca -0.05 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.79 1pdx n LEU 15 Cb 0.50 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.59 1pdx n LEU 15 CO 0.04 0.00 0.00 -0.67 -1.33 0.00 0.00 177.39 175.43 1pdx n ASP 16 N 0.00 -1.74 -4.58 -1.43 2.03 -1.26 -3.13 116.55 106.44 1pdx n ASP 16 Ca 0.00 -3.05 -0.42 0.00 0.52 0.00 0.00 54.79 51.84 1pdx n ASP 16 Cb 0.00 0.87 -0.05 0.00 -0.72 0.00 0.00 41.12 41.22 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 -0.00 4.66 0.06 5.18 1.01 -0.50 -4.57 120.40 126.24 1pdx s VAL 17 Ca 0.33 0.90 -0.00 0.00 0.00 0.00 0.00 61.98 63.21 1pdx s VAL 17 Cb 0.20 -4.27 0.01 0.00 0.00 0.00 0.00 36.38 32.32 1pdx s VAL 17 CO -0.19 -0.53 0.09 0.00 0.00 0.00 0.00 175.10 174.47 1pdx n ALA 18 N 6.61 -0.01 -1.66 5.51 0.00 -1.26 -0.01 120.51 129.69 1pdx n ALA 18 Ca 0.04 -0.16 -0.43 0.00 0.00 0.00 0.00 53.44 52.89 1pdx n ALA 18 Cb 0.48 0.02 -0.03 0.00 0.00 0.00 0.00 19.45 19.92 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 -1.35 5.51 0.00 0.00 1.47 0.38 -0.99 116.67 121.69 1pdx s ASP 19 Ca 0.06 1.81 0.00 0.00 1.18 0.00 0.00 52.55 55.60 1pdx s ASP 19 Cb -0.00 -2.51 0.00 0.00 -0.34 0.00 0.00 42.92 40.06 1pdx s ASP 19 CO 0.04 -1.93 0.00 0.61 0.68 0.00 0.00 175.17 174.57 1pdx n GLY 20 N 5.72 2.48 3.83 2.12 0.00 -1.23 -5.00 105.19 113.11 1pdx n GLY 20 Ca 0.29 0.00 -0.38 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 -2.34 5.11 -0.00 1.61 1.01 -0.16 -4.92 120.40 120.70 1pdx s VAL 21 Ca 0.00 0.75 -0.10 0.00 0.00 0.00 0.00 61.98 62.63 1pdx s VAL 21 Cb 0.00 -3.67 -0.05 0.00 0.00 0.00 0.00 36.38 32.66 1pdx s VAL 21 CO 0.00 0.57 0.32 -0.94 0.00 0.00 0.00 175.10 175.05 1pdx s SER 22 N -0.96 6.61 0.58 3.32 1.04 -1.26 -1.22 113.70 121.80 1pdx s SER 22 Ca 0.22 0.72 0.30 0.00 0.48 0.00 0.00 55.95 57.68 1pdx s SER 22 Cb -0.16 -2.16 1.42 0.00 0.10 0.00 0.00 66.02 65.22 1pdx s SER 22 CO 0.12 0.28 1.80 -0.07 0.98 0.00 0.00 173.24 176.35 1pdx h LEU 23 N 4.32 0.00 -0.92 2.42 3.38 -1.25 3.23 115.31 126.49 1pdx h LEU 23 Ca -0.51 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.46 1pdx h LEU 23 Cb 1.21 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.96 1pdx h LEU 23 CO 0.63 0.00 0.00 -0.03 0.09 0.00 0.00 178.44 179.13 1pdx h MET 24 N 0.00 0.00 0.00 1.13 1.85 -1.72 0.36 114.93 116.54 1pdx h MET 24 Ca 0.34 0.00 0.00 0.00 -0.61 0.00 0.00 59.70 59.43 1pdx h MET 24 Cb 1.69 0.00 0.00 0.00 0.43 0.00 0.00 31.60 33.72 1pdx h MET 24 CO -0.00 0.00 0.00 0.94 -0.40 0.00 0.00 176.91 177.45 1pdx n GLN 25 N -2.66 0.00 -0.20 0.39 -0.06 1.07 -3.34 117.38 112.58 1pdx n GLN 25 Ca 0.02 0.25 -0.01 0.00 -2.00 0.00 0.00 57.00 55.26 1pdx n GLN 25 Cb 0.30 -0.75 0.06 0.00 -4.06 0.00 0.00 30.24 25.80 1pdx n GLN 25 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1pdx h ALA 26 N -2.00 0.43 -0.63 1.69 0.00 -1.48 -0.03 119.26 117.23 1pdx h ALA 26 Ca 0.00 0.22 0.13 0.00 0.00 0.00 0.00 54.91 55.26 1pdx h ALA 26 Cb 0.00 0.43 -0.12 0.00 0.00 0.00 0.00 17.79 18.10 1pdx h ALA 26 CO 0.00 -0.43 -0.11 0.00 0.00 0.00 0.00 179.25 178.71 1pdx h ALA 27 N 1.58 0.48 0.00 0.00 0.00 -1.12 1.90 119.26 122.11 1pdx h ALA 27 Ca 0.29 0.23 0.00 0.00 0.00 0.00 0.00 54.91 55.43 1pdx h ALA 27 Cb 0.45 0.44 0.00 0.00 0.00 0.00 0.00 17.79 18.68 1pdx h ALA 27 CO -0.59 -0.42 0.00 0.28 0.00 0.00 0.00 179.25 178.52 1pdx n VAL 28 N -5.39 0.00 -0.08 0.00 0.31 -0.13 0.15 118.33 113.19 1pdx n VAL 28 Ca 0.08 0.00 -0.08 0.00 -0.01 0.00 0.00 64.34 64.33 1pdx n VAL 28 Cb 0.34 -0.69 -0.13 0.00 -0.91 0.00 0.00 33.84 32.45 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 -0.99 0.89 -0.60 4.52 2.88 0.62 -4.31 113.62 116.63 1pdx n SER 29 Ca 0.14 0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.80 1pdx n SER 29 Cb 0.07 0.93 0.13 0.00 -0.75 0.00 0.00 64.21 64.59 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 -2.60 2.13 0.00 -3.46 3.02 0.12 -4.92 115.26 109.54 1pdx n ASN 30 Ca -0.27 -1.57 0.00 0.00 -0.03 0.00 0.00 54.58 52.71 1pdx n ASN 30 Cb 1.03 0.25 0.00 0.00 -0.61 0.00 0.00 39.78 40.45 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 1.17 0.23 7.41 0.00 -0.69 -5.00 105.19 109.67 1pdx n GLY 31 Ca 0.12 -0.44 -0.08 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.09 -0.61 2.04 0.11 -3.23 117.51 115.74 1pdx h ILE 32 Ca 0.00 -0.61 -0.16 0.00 1.00 0.00 0.00 64.86 65.09 1pdx h ILE 32 Cb 0.43 0.00 -0.06 0.00 -0.74 0.00 0.00 36.82 36.46 1pdx h ILE 32 CO 0.00 0.00 -0.19 -1.22 0.00 0.00 0.00 178.15 176.74 1pdx n TYR 33 N -5.08 0.16 0.11 1.37 4.01 -1.22 -4.52 117.16 111.99 1pdx n TYR 33 Ca -0.06 -1.39 0.18 0.00 -0.16 0.00 0.00 57.90 56.46 1pdx n TYR 33 Cb 0.20 -1.22 0.74 0.00 -0.31 0.00 0.00 39.34 38.75 1pdx n TYR 33 CO 0.00 0.00 0.00 0.38 -0.46 0.00 0.00 176.86 176.78 1pdx h ASP 34 N 2.31 0.00 -4.23 7.72 2.03 -1.88 -3.43 116.42 118.95 1pdx h ASP 34 Ca 0.15 0.00 -0.51 0.00 -0.73 0.00 0.00 57.03 55.94 1pdx h ASP 34 Cb 1.28 0.00 0.15 0.00 -0.83 0.00 0.00 39.33 39.94 1pdx h ASP 34 CO 0.22 0.00 0.27 0.27 -1.03 0.00 0.00 179.24 178.97 1pdx s ILE 35 N -4.86 2.84 -0.30 4.15 -4.36 -1.26 -4.85 121.20 112.56 1pdx s ILE 35 Ca -0.05 0.27 -0.07 0.00 -0.26 0.00 0.00 60.65 60.55 1pdx s ILE 35 Cb 0.17 -2.62 -0.24 0.00 1.25 0.00 0.00 42.46 41.03 1pdx s ILE 35 CO 0.64 -0.36 3.50 1.33 0.24 0.00 0.00 174.94 180.29 1pdx n VAL 36 N -3.82 3.23 -1.86 8.37 0.24 -1.26 -4.31 118.33 118.92 1pdx n VAL 36 Ca 0.09 -1.69 -0.18 0.00 -2.04 0.00 0.00 64.34 60.52 1pdx n VAL 36 Cb 0.53 -2.11 0.07 0.00 -1.47 0.00 0.00 33.84 30.86 1pdx n VAL 36 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1pdx n GLY 37 N 2.70 6.05 3.14 7.63 0.00 -1.26 -4.99 105.19 118.45 1pdx n GLY 37 Ca 0.49 -2.30 -0.33 0.00 0.00 0.00 0.00 46.02 43.88 1pdx n GLY 37 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1pdx s ASP 38 N -3.34 3.10 -0.20 1.61 2.15 -1.26 -3.53 116.67 115.20 1pdx s ASP 38 Ca 0.49 -0.63 0.15 0.00 0.43 0.00 0.00 52.55 53.00 1pdx s ASP 38 Cb 0.41 -1.46 0.78 0.00 -0.30 0.00 0.00 42.92 42.36 1pdx s ASP 38 CO 0.01 0.03 1.70 0.00 -0.17 0.00 0.00 175.17 176.75 1pdx n GLY 40 N 0.68 0.38 4.07 0.00 0.00 -1.26 -3.61 105.19 105.45 1pdx n GLY 40 Ca 0.27 -1.06 -0.33 0.00 0.00 0.00 0.00 46.02 44.89 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 -2.67 -0.47 1.26 -0.02 0.00 -1.26 -4.79 105.19 97.24 1pdx n GLY 41 Ca -0.00 0.16 -0.04 0.00 0.00 0.00 0.00 46.02 46.15 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 -2.74 3.05 -3.76 1.61 2.88 -1.24 -4.84 113.62 108.58 1pdx n SER 42 Ca 0.06 -2.49 -0.28 0.00 -1.33 0.00 0.00 58.87 54.84 1pdx n SER 42 Cb 0.51 -0.60 -0.04 0.00 -0.75 0.00 0.00 64.21 63.33 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 0.04 -1.13 -2.51 -1.46 0.00 -1.26 -4.74 120.51 109.46 1pdx n ALA 43 Ca 0.17 -0.07 0.04 0.00 0.00 0.00 0.00 53.44 53.58 1pdx n ALA 43 Cb 0.79 -2.20 0.02 0.00 0.00 0.00 0.00 19.45 18.06 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 -2.21 1.01 -1.14 0.00 3.41 -1.26 -4.99 113.62 108.44 1pdx n SER 44 Ca 0.06 -2.00 -0.01 0.00 -0.26 0.00 0.00 58.87 56.66 1pdx n SER 44 Cb 0.49 -0.30 0.00 0.00 -0.26 0.00 0.00 64.21 64.14 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 -2.83 0.91 0.34 0.00 0.00 -1.26 -4.65 120.51 113.02 1pdx n ALA 46 Ca -0.01 -0.22 0.20 0.00 0.00 0.00 0.00 53.44 53.41 1pdx n ALA 46 Cb 0.04 0.00 1.06 0.00 0.00 0.00 0.00 19.45 20.56 1pdx n ALA 46 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 1pdx h THR 47 N 2.83 0.01 -0.28 0.00 1.35 -1.73 0.19 112.91 115.29 1pdx h THR 47 Ca 0.00 0.00 -0.10 0.00 -0.55 0.00 0.00 66.41 65.76 1pdx h THR 47 Cb 0.96 0.87 -0.06 0.00 -1.73 0.00 0.00 68.15 68.19 1pdx h THR 47 CO 0.00 0.00 0.12 0.00 -0.25 0.00 0.00 175.52 175.39 1pdx s HIS 49 N -1.35 1.32 0.00 0.00 5.65 0.68 -3.12 115.29 118.46 1pdx s HIS 49 Ca 0.19 0.50 0.00 0.00 0.25 0.00 0.00 55.06 56.01 1pdx s HIS 49 Cb 0.15 -3.98 0.00 0.00 -1.18 0.00 0.00 32.58 27.57 1pdx s HIS 49 CO 0.05 -3.92 0.00 1.33 -0.65 0.00 0.00 174.74 171.54 1pdx n VAL 50 N 7.54 0.00 -3.54 0.89 0.24 -0.48 -4.34 118.33 118.64 1pdx n VAL 50 Ca 0.28 0.00 -0.26 0.00 -2.04 0.00 0.00 64.34 62.31 1pdx n VAL 50 Cb 0.45 0.00 -0.15 0.00 -1.47 0.00 0.00 33.84 32.67 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 -1.96 0.17 0.09 6.34 1.51 0.74 -1.58 117.35 122.66 1pdx s TYR 51 Ca 0.00 -0.57 -0.30 0.00 -1.01 0.00 0.00 57.07 55.19 1pdx s TYR 51 Cb 0.00 -0.76 -0.06 0.00 -0.11 0.00 0.00 41.96 41.03 1pdx s TYR 51 CO 0.00 -0.73 1.15 0.08 -1.11 0.00 0.00 175.55 174.94 1pdx s VAL 52 N 2.15 4.05 0.49 0.71 1.01 -1.24 0.37 120.40 127.94 1pdx s VAL 52 Ca 0.07 1.55 -0.20 0.00 0.00 0.00 0.00 61.98 63.40 1pdx s VAL 52 Cb -0.16 -3.99 -0.11 0.00 0.00 0.00 0.00 36.38 32.12 1pdx s VAL 52 CO -0.27 0.16 0.50 -3.20 0.00 0.00 0.00 175.10 172.30 1pdx n ASN 53 N 3.45 -1.08 0.00 3.32 5.15 0.55 -4.61 115.26 122.05 1pdx n ASN 53 Ca 0.07 0.82 0.00 0.00 -0.60 0.00 0.00 54.58 54.87 1pdx n ASN 53 Cb 0.47 -1.13 0.00 0.00 -0.53 0.00 0.00 39.78 38.59 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 0.38 0.00 -0.32 1.20 0.28 -1.26 -1.30 120.64 119.62 1pdx n GLU 54 Ca 0.11 0.43 0.10 0.00 -0.16 0.00 0.00 57.16 57.64 1pdx n GLU 54 Cb 0.43 -1.51 0.28 0.00 1.43 0.00 0.00 31.44 32.07 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 -1.42 2.40 -1.04 -1.84 0.00 -1.26 -4.16 120.51 113.19 1pdx n ALA 55 Ca 0.00 -1.09 0.00 0.00 0.00 0.00 0.00 53.44 52.35 1pdx n ALA 55 Cb 0.01 -0.95 0.00 0.00 0.00 0.00 0.00 19.45 18.51 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 1.33 0.00 -0.00 0.00 3.01 -0.42 -4.61 117.46 116.76 1pdx n PHE 56 Ca 0.21 0.00 -0.21 0.00 1.01 0.00 0.00 57.45 58.45 1pdx n PHE 56 Cb 0.53 0.00 -0.14 0.00 -0.01 0.00 0.00 39.48 39.86 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 1.25 4.37 -2.24 -1.13 -3.10 114.28 115.21 1pdx n THR 57 Ca 0.00 -0.61 0.13 0.00 -2.27 0.00 0.00 64.05 61.30 1pdx n THR 57 Cb 0.28 -1.76 0.32 0.00 -2.10 0.00 0.00 70.33 67.07 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 -3.56 1.98 -0.13 3.42 -0.08 -1.26 -3.95 116.55 112.97 1pdx n ASP 58 Ca -0.32 -1.59 -0.26 0.00 -1.51 0.00 0.00 54.79 51.11 1pdx n ASP 58 Cb 1.02 0.06 -0.11 0.00 2.34 0.00 0.00 41.12 44.44 1pdx n ASP 58 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1pdx n LYS 59 N 0.43 0.61 -1.80 -0.67 5.02 -1.26 -4.94 118.16 115.55 1pdx n LYS 59 Ca 0.16 0.25 -0.30 0.00 -2.02 0.00 0.00 58.31 56.40 1pdx n LYS 59 Cb 0.45 -1.52 0.17 0.00 -0.02 0.00 0.00 35.03 34.11 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 1.95 -0.56 -0.18 1.01 -1.18 -4.91 120.40 114.03 1pdx s VAL 60 Ca -0.37 0.00 -0.27 0.00 0.00 0.00 0.00 61.98 61.34 1pdx s VAL 60 Cb 0.13 -2.92 -0.00 0.00 0.00 0.00 0.00 36.38 33.58 1pdx s VAL 60 CO 0.53 0.00 1.64 -2.16 0.00 0.00 0.00 175.10 175.12 1pdx s PRO 61 N -5.74 3.02 -1.10 2.72 0.04 -1.26 -4.85 135.00 127.83 1pdx s PRO 61 Ca 0.71 0.61 -0.19 0.00 0.04 0.00 0.00 61.00 62.16 1pdx s PRO 61 Cb -0.07 -4.25 -0.06 0.00 0.04 0.00 0.00 34.50 30.16 1pdx s PRO 61 CO 0.53 -2.27 1.99 0.00 0.04 0.00 0.00 177.00 177.28 1pdx n ALA 62 N 10.98 3.70 -0.89 8.56 0.00 -1.25 -4.58 120.51 137.02 1pdx n ALA 62 Ca 0.16 -3.49 -0.32 0.00 0.00 0.00 0.00 53.44 49.79 1pdx n ALA 62 Cb 0.50 -3.58 0.03 0.00 0.00 0.00 0.00 19.45 16.40 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 8.43 -5.18 -1.35 0.00 0.00 -1.26 -4.96 120.51 116.18 1pdx n ALA 63 Ca 0.49 -0.69 0.00 0.00 0.00 0.00 0.00 53.44 53.24 1pdx n ALA 63 Cb 0.42 -0.97 0.00 0.00 0.00 0.00 0.00 19.45 18.90 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 3.11 0.00 -0.30 0.00 6.94 -1.26 -4.65 115.26 119.10 1pdx n ASN 64 Ca -0.02 -0.01 0.27 0.00 -0.02 0.00 0.00 54.58 54.80 1pdx n ASN 64 Cb 0.52 0.00 0.41 0.00 -2.36 0.00 0.00 39.78 38.35 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 -0.01 0.01 0.00 -3.83 0.00 -1.26 -1.27 120.64 114.27 1pdx n GLU 65 Ca 0.00 0.72 0.00 0.00 0.00 0.00 0.00 57.16 57.88 1pdx n GLU 65 Cb 0.00 -1.73 0.00 0.00 0.00 0.00 0.00 31.44 29.71 1pdx n GLU 65 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.13 177.67 1pdx n ARG 66 N -2.93 0.00 0.18 3.44 5.12 -1.26 0.30 116.66 121.51 1pdx n ARG 66 Ca 0.22 0.64 0.04 0.00 -1.93 0.00 0.00 57.85 56.82 1pdx n ARG 66 Cb 1.20 -1.47 0.44 0.00 -1.16 0.00 0.00 32.46 31.47 1pdx n ARG 66 CO 0.00 0.00 0.00 1.05 -1.93 0.00 0.00 177.63 176.75 1pdx h GLU 67 N 0.00 0.08 0.00 5.56 4.11 -1.47 -1.97 114.58 120.88 1pdx h GLU 67 Ca 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 59.36 59.41 1pdx h GLU 67 Cb 0.00 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.24 1pdx h GLU 67 CO 0.00 0.28 0.00 0.82 0.07 0.00 0.00 179.01 180.18 1pdx h ILE 68 N 0.07 0.00 0.00 -1.06 5.03 -0.88 -2.86 117.51 117.81 1pdx h ILE 68 Ca 0.01 -0.58 0.00 0.00 -0.12 0.00 0.00 64.86 64.17 1pdx h ILE 68 Cb 0.41 1.54 0.00 0.00 -3.03 0.00 0.00 36.82 35.74 1pdx h ILE 68 CO 0.03 0.00 0.00 0.61 -0.68 0.00 0.00 178.15 178.11 1pdx n GLY 69 N 0.92 -0.08 0.64 5.37 0.00 0.87 -1.26 105.19 111.65 1pdx n GLY 69 Ca 0.04 0.00 0.45 0.00 0.00 0.00 0.00 46.02 46.51 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 0.06 1.61 -0.00 -1.64 1.87 114.93 116.83 1pdx h MET 70 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 59.70 59.62 1pdx h MET 70 Cb 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 31.60 31.61 1pdx h MET 70 CO 0.00 0.00 -0.36 1.25 -0.00 0.00 0.00 176.91 177.80 1pdx h LEU 71 N 0.00 0.21 -0.65 -0.10 7.12 -1.66 -3.12 115.31 117.12 1pdx h LEU 71 Ca 0.78 -0.98 0.00 0.00 0.13 0.00 0.00 57.88 57.81 1pdx h LEU 71 Cb 3.27 -0.07 0.00 0.00 -0.53 0.00 0.00 40.66 43.34 1pdx h LEU 71 CO -0.01 1.17 0.00 1.21 -0.13 0.00 0.00 178.44 180.69 1pdx n GLU 72 N -4.39 0.09 0.09 1.25 4.07 0.57 -1.19 120.64 121.13 1pdx n GLU 72 Ca -0.12 0.48 0.12 0.00 -0.06 0.00 0.00 57.16 57.58 1pdx n GLU 72 Cb 0.63 -1.74 0.06 0.00 -0.06 0.00 0.00 31.44 30.33 1pdx n GLU 72 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1pdx s VAL 74 N -3.29 3.13 -0.41 0.00 -7.23 -0.34 -4.92 120.40 107.34 1pdx s VAL 74 Ca 0.02 0.91 0.05 0.00 -1.81 0.00 0.00 61.98 61.15 1pdx s VAL 74 Cb 0.11 -3.49 0.68 0.00 0.56 0.00 0.00 36.38 34.23 1pdx s VAL 74 CO 0.77 0.04 1.87 0.41 -0.31 0.00 0.00 175.10 177.88 1pdx n THR 75 N -0.16 3.09 -0.76 5.32 -1.04 -1.26 -4.88 114.28 114.60 1pdx n THR 75 Ca 0.05 -1.80 0.00 0.00 -2.04 0.00 0.00 64.05 60.27 1pdx n THR 75 Cb 0.47 -0.45 0.00 0.00 -1.82 0.00 0.00 70.33 68.53 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 -0.84 0.00 -1.55 2.41 0.00 -1.26 -4.85 120.51 114.42 1pdx n ALA 76 Ca 0.54 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.58 1pdx n ALA 76 Cb 1.58 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 21.01 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 0.00 3.54 -1.25 0.00 2.13 -1.26 -4.98 120.64 118.82 1pdx n GLU 77 Ca 0.00 -2.51 -0.35 0.00 0.66 0.00 0.00 57.16 54.97 1pdx n GLU 77 Cb 0.00 -2.93 0.11 0.00 0.27 0.00 0.00 31.44 28.88 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 4.16 3.99 -4.41 4.31 7.94 -1.26 -4.99 117.00 126.74 1pdx n LEU 78 Ca 0.67 0.63 -0.22 0.00 -1.11 0.00 0.00 56.01 55.98 1pdx n LEU 78 Cb 0.29 -1.46 -0.08 0.00 0.53 0.00 0.00 43.42 42.69 1pdx n LEU 78 CO 0.85 -1.86 -0.18 -0.54 -1.11 0.00 0.00 177.39 174.56 1pdx s LYS 79 N -3.70 1.80 0.37 1.96 -0.14 -1.26 -4.97 119.74 113.79 1pdx s LYS 79 Ca 0.73 -2.07 0.19 0.00 -1.36 0.00 0.00 55.97 53.47 1pdx s LYS 79 Cb -0.32 -0.26 0.62 0.00 -1.68 0.00 0.00 37.83 36.20 1pdx s LYS 79 CO 0.50 -0.51 1.70 -1.00 -0.76 0.00 0.00 175.35 175.28 1pdx h PRO 80 N 1.98 0.00 -0.17 -1.68 0.13 -1.99 -3.06 132.00 127.21 1pdx h PRO 80 Ca -0.32 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.79 1pdx h PRO 80 Cb 1.26 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.38 1pdx h PRO 80 CO 0.51 0.37 -0.03 0.27 -0.23 0.00 0.00 178.00 178.89 1pdx n ASN 81 N -3.46 3.13 -4.23 1.44 6.94 -1.26 -5.05 115.26 112.76 1pdx n ASN 81 Ca 0.00 -3.16 -0.35 0.00 -0.02 0.00 0.00 54.58 51.05 1pdx n ASN 81 Cb 0.53 -0.51 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 -0.92 -3.76 -3.56 0.53 7.64 -1.16 -3.65 113.62 108.73 1pdx n SER 82 Ca 0.21 0.34 -0.13 0.00 1.01 0.00 0.00 58.87 60.30 1pdx n SER 82 Cb 0.81 -0.99 -0.05 0.00 -1.01 0.00 0.00 64.21 62.97 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 -2.56 0.73 -0.46 1.43 1.81 -0.62 -4.71 118.95 114.57 1pdx s ARG 83 Ca 0.51 0.17 -0.11 0.00 -1.72 0.00 0.00 55.73 54.58 1pdx s ARG 83 Cb -0.25 0.34 0.10 0.00 -0.45 0.00 0.00 34.95 34.69 1pdx s ARG 83 CO 0.72 -0.23 0.34 -0.51 -0.68 0.00 0.00 175.30 174.95 1pdx s LEU 84 N -1.15 5.54 0.09 2.53 1.43 -1.26 -1.38 118.68 124.47 1pdx s LEU 84 Ca -0.04 -1.63 0.06 0.00 -1.03 0.00 0.00 54.13 51.48 1pdx s LEU 84 Cb -0.00 -2.06 0.30 0.00 0.03 0.00 0.00 46.19 44.45 1pdx s LEU 84 CO 0.04 -0.65 0.32 0.00 0.23 0.00 0.00 176.35 176.29 1pdx n GLN 87 N -0.85 1.02 -4.01 0.00 1.13 0.40 -4.92 117.38 110.14 1pdx n GLN 87 Ca 0.09 -2.12 -0.31 0.00 -1.94 0.00 0.00 57.00 52.72 1pdx n GLN 87 Cb 0.04 -1.22 -0.15 0.00 0.11 0.00 0.00 30.24 29.02 1pdx n GLN 87 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1pdx s ILE 88 N -2.05 2.24 -0.15 5.09 -1.09 -1.03 -4.09 121.20 120.12 1pdx s ILE 88 Ca 0.22 -2.29 -0.20 0.00 -2.23 0.00 0.00 60.65 56.16 1pdx s ILE 88 Cb 0.20 -2.64 -0.03 0.00 -1.58 0.00 0.00 42.46 38.40 1pdx s ILE 88 CO 0.02 -0.57 0.57 -0.63 -1.23 0.00 0.00 174.94 173.10 1pdx s ILE 89 N 0.93 5.10 0.13 2.92 1.09 -1.26 -1.22 121.20 128.89 1pdx s ILE 89 Ca 0.10 1.11 -0.27 0.00 -1.10 0.00 0.00 60.65 60.49 1pdx s ILE 89 Cb -0.19 -3.90 -0.07 0.00 -1.06 0.00 0.00 42.46 37.24 1pdx s ILE 89 CO -0.08 0.22 0.84 -0.04 -0.10 0.00 0.00 174.94 175.78 1pdx s MET 90 N 1.21 4.63 0.42 2.79 -1.94 -0.36 -4.20 119.30 121.84 1pdx s MET 90 Ca 0.29 1.25 0.07 0.00 -1.71 0.00 0.00 55.69 55.59 1pdx s MET 90 Cb -0.16 -3.32 -0.05 0.00 2.01 0.00 0.00 34.83 33.31 1pdx s MET 90 CO 0.12 0.41 0.16 0.95 -0.01 0.00 0.00 175.02 176.65 1pdx s THR 91 N -0.62 2.24 -0.96 2.05 -4.23 -1.26 -0.47 115.64 112.39 1pdx s THR 91 Ca 0.40 -1.73 0.11 0.00 -1.18 0.00 0.00 61.69 59.28 1pdx s THR 91 Cb -0.23 -2.97 0.10 0.00 1.34 0.00 0.00 72.50 70.73 1pdx s THR 91 CO 0.27 0.00 1.36 -0.81 -0.54 0.00 0.00 174.62 174.90 1pdx n PRO 92 N -1.21 0.01 -0.04 3.99 -0.04 -1.26 -1.78 135.00 134.66 1pdx n PRO 92 Ca -0.02 0.33 -0.10 0.00 -0.04 0.00 0.00 63.50 63.68 1pdx n PRO 92 Cb 0.65 -1.53 -0.14 0.00 -0.04 0.00 0.00 33.50 32.44 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 -1.55 0.65 -0.58 0.54 0.28 -1.26 -3.99 120.64 114.73 1pdx n GLU 93 Ca 0.02 0.23 -0.10 0.00 -0.16 0.00 0.00 57.16 57.15 1pdx n GLU 93 Cb 0.12 -1.72 0.10 0.00 1.43 0.00 0.00 31.44 31.38 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 -3.01 4.62 -4.58 -1.84 4.77 -0.74 -4.88 117.00 111.34 1pdx n LEU 94 Ca -0.22 -2.41 -0.41 0.00 -0.03 0.00 0.00 56.01 52.95 1pdx n LEU 94 Cb 1.07 -0.66 -0.03 0.00 -2.33 0.00 0.00 43.42 41.48 1pdx n LEU 94 CO 0.44 0.72 1.79 1.51 -1.33 0.00 0.00 177.39 180.52 1pdx s ASP 95 N -0.16 5.25 0.00 -1.43 -4.77 -1.17 -2.49 116.67 111.90 1pdx s ASP 95 Ca 0.28 1.34 0.00 0.00 -3.30 0.00 0.00 52.55 50.86 1pdx s ASP 95 Cb 0.23 -2.51 0.00 0.00 -1.09 0.00 0.00 42.92 39.55 1pdx s ASP 95 CO 0.06 -2.21 0.00 0.61 0.70 0.00 0.00 175.17 174.33 1pdx n GLY 96 N 5.74 1.51 3.73 2.12 0.00 0.34 -4.42 105.19 114.22 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 1.68 -3.85 -0.61 0.13 -0.55 -4.78 119.36 111.37 1pdx n ILE 97 Ca 0.00 -0.42 -0.36 0.00 -1.10 0.00 0.00 62.75 60.87 1pdx n ILE 97 Cb 0.00 -1.76 -0.13 0.00 -0.84 0.00 0.00 39.64 36.91 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 -0.76 3.48 0.12 9.51 1.01 -1.26 -0.72 120.40 131.77 1pdx s VAL 98 Ca 0.58 -0.88 0.01 0.00 0.00 0.00 0.00 61.98 61.69 1pdx s VAL 98 Cb -0.54 -2.81 -0.04 0.00 0.00 0.00 0.00 36.38 33.00 1pdx s VAL 98 CO 0.59 0.10 0.26 -0.69 0.00 0.00 0.00 175.10 175.36 1pdx s VAL 99 N 1.41 5.34 -0.10 2.92 1.01 -0.51 0.20 120.40 130.69 1pdx s VAL 99 Ca 0.01 -0.54 0.03 0.00 0.00 0.00 0.00 61.98 61.48 1pdx s VAL 99 Cb -0.17 -3.70 0.01 0.00 0.00 0.00 0.00 36.38 32.52 1pdx s VAL 99 CO -0.00 -0.00 -0.19 -1.81 0.00 0.00 0.00 175.10 173.09 1pdx s ASP 100 N -2.93 2.66 -0.16 3.32 1.11 1.17 0.15 116.67 121.99 1pdx s ASP 100 Ca 0.35 -0.48 -0.08 0.00 0.18 0.00 0.00 52.55 52.53 1pdx s ASP 100 Cb -0.12 -1.21 -0.04 0.00 1.07 0.00 0.00 42.92 42.61 1pdx s ASP 100 CO 0.28 0.09 0.11 -0.69 1.18 0.00 0.00 175.17 176.14 1pdx s VAL 101 N 0.59 5.21 0.76 -1.27 1.01 -0.44 0.26 120.40 126.53 1pdx s VAL 101 Ca -0.14 0.11 -0.06 0.00 0.00 0.00 0.00 61.98 61.89 1pdx s VAL 101 Cb -0.17 -3.31 0.12 0.00 0.00 0.00 0.00 36.38 33.02 1pdx s VAL 101 CO 0.05 0.53 1.06 -2.16 0.00 0.00 0.00 175.10 174.58 1pdx s PRO 102 N -0.28 1.59 0.11 2.72 0.04 -1.26 -2.73 135.00 135.19 1pdx s PRO 102 Ca 0.10 -0.74 0.23 0.00 0.04 0.00 0.00 61.00 60.63 1pdx s PRO 102 Cb -0.12 -2.19 0.06 0.00 0.04 0.00 0.00 34.50 32.30 1pdx s PRO 102 CO 0.01 -1.59 1.05 -3.47 0.04 0.00 0.00 177.00 173.04 1pdx n ASP 103 N -3.04 0.67 -3.70 6.66 2.03 -1.26 -4.37 116.55 113.53 1pdx n ASP 103 Ca 0.13 0.07 -0.34 0.00 0.52 0.00 0.00 54.79 55.17 1pdx n ASP 103 Cb 0.60 0.63 -0.04 0.00 -0.72 0.00 0.00 41.12 41.59 1pdx n ASP 103 CO 0.00 0.00 0.00 -1.14 -1.92 0.00 0.00 177.20 174.14 1pdx n ARG 104 N -2.28 3.39 -2.59 -0.67 3.00 -1.26 -4.92 116.66 111.33 1pdx n ARG 104 Ca 0.01 -4.62 -0.41 0.00 -0.00 0.00 0.00 57.85 52.83 1pdx n ARG 104 Cb 0.49 -2.38 0.01 0.00 0.00 0.00 0.00 32.46 30.59 1pdx n ARG 104 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.63 178.67 1pdx n GLN 105 N 1.10 4.98 0.00 -0.14 6.02 -1.26 -4.19 117.38 123.89 1pdx n GLN 105 Ca 0.28 -4.36 0.09 0.00 -0.01 0.00 0.00 57.00 53.00 1pdx n GLN 105 Cb 0.37 -2.54 0.55 0.00 1.02 0.00 0.00 30.24 29.65 1pdx n GLN 105 CO 0.00 0.00 0.00 -2.67 -1.01 0.00 0.00 177.06 173.38