#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 4.21 -0.02 1.43 1.02 -1.26 -0.68 119.74 124.44 1pdx s LYS 2 Ca 0.00 0.87 -0.01 0.00 0.02 0.00 0.00 55.97 56.85 1pdx s LYS 2 Cb 0.00 -2.70 0.02 0.00 -0.52 0.00 0.00 37.83 34.62 1pdx s LYS 2 CO 0.00 0.29 0.04 0.08 -0.92 0.00 0.00 175.35 174.84 1pdx s VAL 3 N -1.70 -0.03 -0.36 3.17 1.01 -1.12 -0.81 120.40 120.56 1pdx s VAL 3 Ca 0.48 0.10 0.01 0.00 0.00 0.00 0.00 61.98 62.57 1pdx s VAL 3 Cb -0.15 -0.08 0.14 0.00 0.00 0.00 0.00 36.38 36.30 1pdx s VAL 3 CO 0.20 0.04 0.26 -0.69 0.00 0.00 0.00 175.10 174.91 1pdx s VAL 4 N 0.52 -0.01 0.23 2.92 1.01 -0.05 0.14 120.40 125.16 1pdx s VAL 4 Ca -0.04 -1.48 -0.30 0.00 0.00 0.00 0.00 61.98 60.16 1pdx s VAL 4 Cb -0.06 -0.97 -0.09 0.00 0.00 0.00 0.00 36.38 35.26 1pdx s VAL 4 CO -0.02 -0.86 1.29 -0.31 0.00 0.00 0.00 175.10 175.19 1pdx s TYR 5 N 1.19 3.25 0.38 5.22 1.51 -1.17 -1.43 117.35 126.30 1pdx s TYR 5 Ca 0.18 1.31 0.07 0.00 -1.01 0.00 0.00 57.07 57.62 1pdx s TYR 5 Cb -0.21 -3.58 0.00 0.00 -0.11 0.00 0.00 41.96 38.06 1pdx s TYR 5 CO -0.00 -1.73 0.52 0.08 -1.11 0.00 0.00 175.55 173.31 1pdx s VAL 6 N -0.29 3.52 0.00 0.71 1.01 0.81 -0.41 120.40 125.75 1pdx s VAL 6 Ca 0.54 -1.00 0.00 0.00 0.00 0.00 0.00 61.98 61.52 1pdx s VAL 6 Cb -0.37 -3.20 0.00 0.00 0.00 0.00 0.00 36.38 32.82 1pdx s VAL 6 CO 0.42 -0.08 0.00 -1.54 0.00 0.00 0.00 175.10 173.90 1pdx n SER 7 N -1.75 0.23 0.00 3.32 3.41 0.72 -1.09 113.62 118.46 1pdx n SER 7 Ca 0.04 0.00 -0.10 0.00 -0.26 0.00 0.00 58.87 58.55 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 0.45 -0.16 0.00 0.00 175.04 175.33 1pdx h HIS 8 N 0.00 0.08 -0.01 7.33 -0.00 -1.69 -3.26 115.15 117.60 1pdx h HIS 8 Ca 0.00 -0.06 0.00 0.00 -0.00 0.00 0.00 60.37 60.31 1pdx h HIS 8 Cb 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.41 1pdx h HIS 8 CO 0.00 1.10 -0.39 -0.40 -0.00 0.00 0.00 177.93 178.24 1pdx n ASP 9 N -3.18 0.98 0.00 2.45 5.68 -1.26 -4.93 116.55 116.29 1pdx n ASP 9 Ca -0.15 -0.78 0.00 0.00 -0.50 0.00 0.00 54.79 53.36 1pdx n ASP 9 Cb 1.03 0.25 0.00 0.00 -1.14 0.00 0.00 41.12 41.26 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 1.40 2.09 3.65 6.12 0.00 -1.24 -5.06 105.19 112.15 1pdx n GLY 10 Ca 0.10 0.00 -0.48 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.38 0.04 -4.41 2.61 -1.04 -1.26 -3.87 114.28 105.98 1pdx n THR 11 Ca 0.00 -0.01 -0.18 0.00 -2.04 0.00 0.00 64.05 61.82 1pdx n THR 11 Cb 0.00 -1.31 -0.04 0.00 -1.82 0.00 0.00 70.33 67.16 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 3.37 1.21 -4.44 -2.82 1.74 -1.25 0.26 116.66 114.72 1pdx n ARG 12 Ca 0.18 -2.08 -0.24 0.00 -0.77 0.00 0.00 57.85 54.94 1pdx n ARG 12 Cb 0.25 0.65 -0.08 0.00 -1.02 0.00 0.00 32.46 32.26 1pdx n ARG 12 CO 0.00 0.00 0.00 -0.98 -1.52 0.00 0.00 177.63 175.13 1pdx s ARG 13 N -3.02 1.92 -0.24 5.56 3.03 0.45 -4.93 118.95 121.72 1pdx s ARG 13 Ca 0.02 -2.17 -0.03 0.00 2.03 0.00 0.00 55.73 55.58 1pdx s ARG 13 Cb 0.00 -0.25 0.13 0.00 -1.03 0.00 0.00 34.95 33.81 1pdx s ARG 13 CO 0.01 -0.58 0.39 -1.21 -1.13 0.00 0.00 175.30 172.78 1pdx s GLU 14 N -3.57 0.35 0.00 3.89 2.02 -1.25 -3.02 118.70 117.12 1pdx s GLU 14 Ca 0.28 0.61 0.00 0.00 0.02 0.00 0.00 54.97 55.89 1pdx s GLU 14 Cb 0.02 -0.34 0.00 0.00 0.10 0.00 0.00 34.13 33.91 1pdx s GLU 14 CO 0.20 -0.60 0.00 1.28 0.02 0.00 0.00 175.26 176.16 1pdx n LEU 15 N 5.37 0.00 -2.91 1.80 4.77 0.12 -4.90 117.00 121.25 1pdx n LEU 15 Ca -0.04 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.80 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 0.02 -0.67 -1.33 0.00 0.00 177.39 175.46 1pdx n ASP 16 N 0.00 -1.74 -4.69 -1.43 -0.08 -1.25 -2.80 116.55 104.56 1pdx n ASP 16 Ca 0.00 -3.09 -0.39 0.00 -1.51 0.00 0.00 54.79 49.79 1pdx n ASP 16 Cb 0.00 0.92 -0.06 0.00 2.34 0.00 0.00 41.12 44.32 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 -0.03 5.08 0.76 5.18 1.01 0.15 -4.35 120.40 128.20 1pdx s VAL 17 Ca 0.33 1.17 -0.04 0.00 0.00 0.00 0.00 61.98 63.44 1pdx s VAL 17 Cb 0.21 -3.93 0.13 0.00 0.00 0.00 0.00 36.38 32.80 1pdx s VAL 17 CO -0.19 0.22 1.05 0.00 0.00 0.00 0.00 175.10 176.18 1pdx s ALA 18 N 1.22 3.39 -0.13 5.51 0.00 -1.26 -1.06 121.76 129.44 1pdx s ALA 18 Ca 0.30 -1.56 -0.36 0.00 0.00 0.00 0.00 51.96 50.34 1pdx s ALA 18 Cb -0.16 -2.19 -0.13 0.00 0.00 0.00 0.00 23.12 20.64 1pdx s ALA 18 CO 0.12 -1.62 1.83 -0.40 0.00 0.00 0.00 175.76 175.70 1pdx n ASP 19 N -3.00 3.13 0.00 0.00 5.68 0.10 -1.14 116.55 121.33 1pdx n ASP 19 Ca 0.14 1.01 0.00 0.00 -0.50 0.00 0.00 54.79 55.44 1pdx n ASP 19 Cb 0.60 -1.31 0.00 0.00 -1.14 0.00 0.00 41.12 39.27 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 4.29 2.70 3.85 6.12 0.00 -1.17 -4.97 105.19 116.02 1pdx n GLY 20 Ca 0.23 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.94 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 -2.54 4.66 -0.15 1.61 1.01 -0.29 -4.84 120.40 119.86 1pdx s VAL 21 Ca 0.00 0.94 -0.13 0.00 0.00 0.00 0.00 61.98 62.79 1pdx s VAL 21 Cb 0.00 -3.66 -0.05 0.00 0.00 0.00 0.00 36.38 32.67 1pdx s VAL 21 CO 0.00 -0.39 0.27 -0.94 0.00 0.00 0.00 175.10 174.05 1pdx s SER 22 N -2.67 6.43 0.58 3.32 1.04 -1.26 -0.70 113.70 120.44 1pdx s SER 22 Ca 0.55 0.50 0.32 0.00 0.48 0.00 0.00 55.95 57.80 1pdx s SER 22 Cb -0.10 -2.17 1.37 0.00 0.10 0.00 0.00 66.02 65.22 1pdx s SER 22 CO 0.23 0.14 1.69 -0.07 0.98 0.00 0.00 173.24 176.21 1pdx h LEU 23 N 6.46 0.00 -0.45 2.42 3.38 -1.25 3.19 115.31 129.06 1pdx h LEU 23 Ca -0.43 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.54 1pdx h LEU 23 Cb 1.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.92 1pdx h LEU 23 CO 0.74 0.00 0.00 0.80 0.09 0.00 0.00 178.44 180.07 1pdx n MET 24 N -3.71 0.22 -0.06 1.13 1.56 -1.00 -0.89 117.12 114.38 1pdx n MET 24 Ca 0.19 0.35 -0.04 0.00 -0.27 0.00 0.00 57.70 57.93 1pdx n MET 24 Cb 1.14 -1.85 -0.01 0.00 2.15 0.00 0.00 33.22 34.65 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 -2.26 0.36 0.02 2.12 7.27 1.06 -3.40 117.38 122.54 1pdx n GLN 25 Ca 0.03 0.47 -0.11 0.00 0.07 0.00 0.00 57.00 57.46 1pdx n GLN 25 Cb 0.31 -1.49 -0.05 0.00 2.41 0.00 0.00 30.24 31.41 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 -1.21 -0.45 -0.59 1.69 0.00 -1.46 -0.89 119.26 116.35 1pdx h ALA 26 Ca 0.00 0.00 0.12 0.00 0.00 0.00 0.00 54.91 55.03 1pdx h ALA 26 Cb 0.40 0.65 -0.11 0.00 0.00 0.00 0.00 17.79 18.72 1pdx h ALA 26 CO 0.00 -0.84 -0.19 0.00 0.00 0.00 0.00 179.25 178.22 1pdx h ALA 27 N 0.30 0.31 0.00 0.00 0.00 -1.22 2.14 119.26 120.78 1pdx h ALA 27 Ca 0.08 0.22 0.00 0.00 0.00 0.00 0.00 54.91 55.21 1pdx h ALA 27 Cb 0.57 0.52 0.00 0.00 0.00 0.00 0.00 17.79 18.88 1pdx h ALA 27 CO -0.34 -0.48 0.00 0.28 0.00 0.00 0.00 179.25 178.71 1pdx n VAL 28 N -5.42 0.56 -0.04 0.00 0.31 -0.75 0.87 118.33 113.84 1pdx n VAL 28 Ca 0.06 0.14 0.01 0.00 -0.01 0.00 0.00 64.34 64.54 1pdx n VAL 28 Cb 0.32 -0.97 -0.14 0.00 -0.91 0.00 0.00 33.84 32.15 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 -1.21 0.86 -0.92 4.52 2.88 0.69 -4.21 113.62 116.23 1pdx n SER 29 Ca 0.06 0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.72 1pdx n SER 29 Cb 0.07 1.40 0.24 0.00 -0.75 0.00 0.00 64.21 65.17 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 -2.36 2.80 0.00 -3.46 3.02 0.55 -4.89 115.26 110.91 1pdx n ASN 30 Ca -0.15 -1.89 0.00 0.00 -0.03 0.00 0.00 54.58 52.51 1pdx n ASN 30 Cb 0.74 -0.12 0.00 0.00 -0.61 0.00 0.00 39.78 39.79 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 1.36 0.73 0.22 7.41 0.00 -0.77 -4.96 105.19 109.18 1pdx n GLY 31 Ca 0.17 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.11 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 0.13 -0.09 -0.61 2.04 0.18 -3.27 117.51 115.90 1pdx h ILE 32 Ca 0.00 -0.70 -0.36 0.00 1.00 0.00 0.00 64.86 64.80 1pdx h ILE 32 Cb 0.00 0.22 -0.05 0.00 -0.74 0.00 0.00 36.82 36.25 1pdx h ILE 32 CO 0.00 0.03 0.97 -1.22 0.00 0.00 0.00 178.15 177.93 1pdx n TYR 33 N -5.09 0.86 0.18 1.37 4.02 -0.92 -4.61 117.16 112.96 1pdx n TYR 33 Ca -0.07 -2.02 0.16 0.00 -0.01 0.00 0.00 57.90 55.96 1pdx n TYR 33 Cb 0.21 -1.86 0.60 0.00 -0.02 0.00 0.00 39.34 38.27 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 3.63 0.00 -3.10 7.72 3.04 -1.85 -3.38 116.42 122.48 1pdx h ASP 34 Ca 0.42 0.00 -0.61 0.00 -3.24 0.00 0.00 57.03 53.60 1pdx h ASP 34 Cb 1.08 0.00 -0.08 0.00 -1.04 0.00 0.00 39.33 39.30 1pdx h ASP 34 CO 0.75 0.00 -0.28 -0.51 -2.04 0.00 0.00 179.24 177.17 1pdx s ILE 35 N -4.29 5.21 0.56 4.15 1.10 -1.26 -5.07 121.20 121.59 1pdx s ILE 35 Ca -0.03 0.66 -0.14 0.00 -0.51 0.00 0.00 60.65 60.63 1pdx s ILE 35 Cb 0.10 -3.65 -0.06 0.00 0.15 0.00 0.00 42.46 39.00 1pdx s ILE 35 CO 0.34 0.49 1.00 -0.69 -2.11 0.00 0.00 174.94 173.97 1pdx s VAL 36 N -0.33 4.59 0.16 4.00 1.01 -1.26 -5.05 120.40 123.52 1pdx s VAL 36 Ca 0.20 1.08 -0.03 0.00 0.00 0.00 0.00 61.98 63.23 1pdx s VAL 36 Cb -0.15 -3.77 0.04 0.00 0.00 0.00 0.00 36.38 32.50 1pdx s VAL 36 CO 0.08 -0.87 0.22 0.61 0.00 0.00 0.00 175.10 175.15 1pdx n GLY 37 N -2.03 -1.21 0.03 4.51 0.00 -1.26 -5.01 105.19 100.20 1pdx n GLY 37 Ca 0.06 -1.67 -0.01 0.00 0.00 0.00 0.00 46.02 44.40 1pdx n GLY 37 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1pdx n ASP 38 N -3.15 3.14 -0.01 1.61 -0.08 -1.26 -4.62 116.55 112.20 1pdx n ASP 38 Ca 0.03 0.00 0.11 0.00 -1.51 0.00 0.00 54.79 53.41 1pdx n ASP 38 Cb 0.10 0.93 -0.15 0.00 2.34 0.00 0.00 41.12 44.34 1pdx n ASP 38 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1pdx n GLY 40 N 1.38 -0.45 1.65 0.00 0.00 -1.26 -1.08 105.19 105.42 1pdx n GLY 40 Ca -0.00 0.19 0.00 0.00 0.00 0.00 0.00 46.02 46.21 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 -1.67 0.78 0.24 -0.02 0.00 -1.26 -4.89 105.19 98.37 1pdx n GLY 41 Ca -0.10 0.00 0.02 0.00 0.00 0.00 0.00 46.02 45.93 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 0.69 -4.08 1.61 2.88 -0.24 -4.89 113.62 109.59 1pdx n SER 42 Ca 0.00 -2.01 -0.34 0.00 -1.33 0.00 0.00 58.87 55.19 1pdx n SER 42 Cb 0.00 -0.10 -0.03 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 -0.14 -2.24 -1.63 -1.46 0.00 -1.26 -4.83 120.51 108.95 1pdx n ALA 43 Ca 0.04 -0.40 0.00 0.00 0.00 0.00 0.00 53.44 53.08 1pdx n ALA 43 Cb 0.12 -1.88 0.00 0.00 0.00 0.00 0.00 19.45 17.68 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 -2.69 0.00 -2.87 0.00 2.88 -1.26 -4.79 113.62 104.89 1pdx n SER 44 Ca -0.24 -1.63 -0.15 0.00 -1.33 0.00 0.00 58.87 55.53 1pdx n SER 44 Cb 0.65 -0.13 -0.04 0.00 -0.75 0.00 0.00 64.21 63.94 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 -1.91 0.93 0.26 0.00 0.00 -1.25 -4.43 120.51 114.11 1pdx n ALA 46 Ca -0.09 -0.37 0.15 0.00 0.00 0.00 0.00 53.44 53.13 1pdx n ALA 46 Cb 0.35 0.00 0.59 0.00 0.00 0.00 0.00 19.45 20.39 1pdx n ALA 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pdx h THR 47 N 2.86 0.13 -0.49 0.00 1.03 -0.76 -2.69 112.91 112.98 1pdx h THR 47 Ca 0.00 -0.70 -0.26 0.00 -0.01 0.00 0.00 66.41 65.45 1pdx h THR 47 Cb 0.97 1.61 -0.15 0.00 -1.07 0.00 0.00 68.15 69.51 1pdx h THR 47 CO 0.00 0.05 0.33 0.00 -0.01 0.00 0.00 175.52 175.89 1pdx s HIS 49 N -1.64 3.16 0.09 0.00 5.04 -1.02 -2.94 115.29 118.00 1pdx s HIS 49 Ca 0.28 0.95 -0.03 0.00 -1.54 0.00 0.00 55.06 54.72 1pdx s HIS 49 Cb 0.24 -3.65 0.01 0.00 0.04 0.00 0.00 32.58 29.22 1pdx s HIS 49 CO 0.05 -2.30 0.18 1.33 -2.34 0.00 0.00 174.74 171.66 1pdx n VAL 50 N 4.13 0.00 -3.57 0.89 0.24 -0.99 -4.43 118.33 114.59 1pdx n VAL 50 Ca 0.12 -0.30 -0.26 0.00 -2.04 0.00 0.00 64.34 61.86 1pdx n VAL 50 Cb 0.43 0.25 -0.16 0.00 -1.47 0.00 0.00 33.84 32.89 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 -6.60 0.19 0.06 6.34 2.02 0.74 -2.31 117.35 117.78 1pdx s TYR 51 Ca 0.05 -0.46 -0.30 0.00 -0.37 0.00 0.00 57.07 55.98 1pdx s TYR 51 Cb -0.01 -0.73 -0.05 0.00 -0.40 0.00 0.00 41.96 40.77 1pdx s TYR 51 CO 0.04 -0.63 1.11 0.08 -1.57 0.00 0.00 175.55 174.58 1pdx s VAL 52 N 2.14 4.29 0.54 0.71 1.01 -1.26 0.35 120.40 128.19 1pdx s VAL 52 Ca 0.05 1.68 -0.18 0.00 0.00 0.00 0.00 61.98 63.53 1pdx s VAL 52 Cb -0.16 -4.08 -0.11 0.00 0.00 0.00 0.00 36.38 32.03 1pdx s VAL 52 CO -0.19 0.15 0.27 -3.20 0.00 0.00 0.00 175.10 172.14 1pdx n ASN 53 N 3.70 -2.06 0.00 3.32 5.15 0.52 -4.54 115.26 121.35 1pdx n ASN 53 Ca 0.07 0.71 0.00 0.00 -0.60 0.00 0.00 54.58 54.76 1pdx n ASN 53 Cb 0.48 -1.05 0.00 0.00 -0.53 0.00 0.00 39.78 38.68 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 0.56 0.00 -0.30 1.20 0.28 -1.26 -1.28 120.64 119.83 1pdx n GLU 54 Ca 0.10 0.42 0.11 0.00 -0.16 0.00 0.00 57.16 57.63 1pdx n GLU 54 Cb 0.47 -1.50 0.28 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 -1.42 2.40 -1.03 -1.84 0.00 -1.26 -4.15 120.51 113.21 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 0.00 -0.94 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 1.36 0.00 -0.01 0.00 3.01 -0.41 -4.61 117.46 116.81 1pdx n PHE 56 Ca 0.21 0.00 -0.21 0.00 1.01 0.00 0.00 57.45 58.46 1pdx n PHE 56 Cb 0.54 0.00 -0.14 0.00 -0.01 0.00 0.00 39.48 39.88 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 1.20 4.37 -2.24 -1.09 -3.14 114.28 115.14 1pdx n THR 57 Ca 0.00 -0.62 0.13 0.00 -2.27 0.00 0.00 64.05 61.28 1pdx n THR 57 Cb 0.32 -1.73 0.27 0.00 -2.10 0.00 0.00 70.33 67.08 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 -3.52 2.19 -0.13 3.42 2.03 -1.26 -4.16 116.55 115.13 1pdx n ASP 58 Ca -0.33 -1.68 -0.27 0.00 0.52 0.00 0.00 54.79 53.03 1pdx n ASP 58 Cb 1.03 0.06 -0.11 0.00 -0.72 0.00 0.00 41.12 41.38 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 0.62 0.60 -1.50 -0.67 5.02 -1.26 -4.92 118.16 116.05 1pdx n LYS 59 Ca 0.15 0.26 -0.30 0.00 -2.02 0.00 0.00 58.31 56.40 1pdx n LYS 59 Cb 0.48 -1.51 0.23 0.00 -0.02 0.00 0.00 35.03 34.20 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 1.76 -0.23 -0.18 1.01 -1.19 -4.90 120.40 114.17 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 -2.74 -0.02 0.00 0.00 0.00 0.00 36.38 33.75 1pdx s VAL 60 CO 0.52 0.00 1.56 -2.16 0.00 0.00 0.00 175.10 175.02 1pdx s PRO 61 N -5.73 3.84 -1.05 2.72 0.04 -1.26 -4.86 135.00 128.70 1pdx s PRO 61 Ca 0.74 1.61 -0.19 0.00 0.04 0.00 0.00 61.00 63.21 1pdx s PRO 61 Cb -0.05 -4.00 -0.08 0.00 0.04 0.00 0.00 34.50 30.41 1pdx s PRO 61 CO 0.55 -1.24 2.06 0.00 0.04 0.00 0.00 177.00 178.41 1pdx n ALA 62 N 8.22 4.24 -0.89 8.56 0.00 -1.26 -4.75 120.51 134.64 1pdx n ALA 62 Ca 0.18 -3.52 -0.32 0.00 0.00 0.00 0.00 53.44 49.78 1pdx n ALA 62 Cb 0.45 -3.59 0.03 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 6.86 -5.02 -2.28 0.00 0.00 -1.26 -4.99 120.51 113.82 1pdx n ALA 63 Ca 0.51 -0.57 0.00 0.00 0.00 0.00 0.00 53.44 53.37 1pdx n ALA 63 Cb 0.39 -1.01 0.00 0.00 0.00 0.00 0.00 19.45 18.83 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 3.02 0.27 -0.39 0.00 6.94 -1.26 -4.71 115.26 119.12 1pdx n ASN 64 Ca -0.01 0.00 0.30 0.00 -0.02 0.00 0.00 54.58 54.85 1pdx n ASN 64 Cb 0.49 0.00 0.47 0.00 -2.36 0.00 0.00 39.78 38.38 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 -0.80 120.64 115.03 1pdx n GLU 65 Ca 0.00 0.68 0.00 0.00 -0.16 0.00 0.00 57.16 57.68 1pdx n GLU 65 Cb 0.00 -1.51 0.00 0.00 1.43 0.00 0.00 31.44 31.36 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 -3.36 0.00 -0.02 3.44 1.74 -1.26 0.16 116.66 117.37 1pdx n ARG 66 Ca 0.26 0.60 -0.11 0.00 -0.77 0.00 0.00 57.85 57.83 1pdx n ARG 66 Cb 1.15 -1.42 -0.05 0.00 -1.02 0.00 0.00 32.46 31.12 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 0.17 0.00 5.56 4.22 -1.27 -0.91 114.58 122.35 1pdx h GLU 67 Ca 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 59.36 59.42 1pdx h GLU 67 Cb 0.00 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.21 1pdx h GLU 67 CO 0.00 0.18 0.24 0.82 -2.18 0.00 0.00 179.01 178.07 1pdx h ILE 68 N 0.12 0.00 0.00 2.32 5.03 -1.11 0.41 117.51 124.28 1pdx h ILE 68 Ca 0.04 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.78 1pdx h ILE 68 Cb 0.05 0.47 0.00 0.00 -3.03 0.00 0.00 36.82 34.31 1pdx h ILE 68 CO -0.01 0.00 0.00 0.61 -0.68 0.00 0.00 178.15 178.07 1pdx n GLY 69 N -1.25 0.24 0.33 5.37 0.00 0.43 -1.42 105.19 108.89 1pdx n GLY 69 Ca -0.01 0.00 0.25 0.00 0.00 0.00 0.00 46.02 46.25 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 0.25 0.11 1.61 -0.00 -1.39 1.15 114.93 116.66 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 -0.06 0.00 0.00 -0.00 0.00 0.00 31.60 31.55 1pdx h MET 70 CO 0.00 0.16 -0.05 1.25 -0.00 0.00 0.00 176.91 178.27 1pdx h LEU 71 N 0.25 -0.13 -2.46 -0.10 7.12 -0.36 -0.81 115.31 118.82 1pdx h LEU 71 Ca 0.75 -0.22 0.02 0.00 0.13 0.00 0.00 57.88 58.56 1pdx h LEU 71 Cb 1.76 0.03 -0.00 0.00 -0.53 0.00 0.00 40.66 41.92 1pdx h LEU 71 CO -0.64 0.15 0.14 -0.08 -0.13 0.00 0.00 178.44 177.88 1pdx h GLU 72 N -0.41 0.00 0.08 1.25 4.81 0.21 -1.37 114.58 119.15 1pdx h GLU 72 Ca -0.02 0.00 -0.20 0.00 -0.13 0.00 0.00 59.36 59.01 1pdx h GLU 72 Cb 0.34 0.00 0.02 0.00 0.63 0.00 0.00 28.75 29.74 1pdx h GLU 72 CO 0.03 0.00 -0.84 0.00 -0.73 0.00 0.00 179.01 177.47 1pdx n VAL 74 N -4.08 0.00 -1.66 0.00 0.24 -0.42 -4.88 118.33 107.53 1pdx n VAL 74 Ca -0.12 -0.42 0.03 0.00 -2.04 0.00 0.00 64.34 61.79 1pdx n VAL 74 Cb 0.80 0.00 0.19 0.00 -1.47 0.00 0.00 33.84 33.36 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 -2.53 2.20 -3.36 3.34 -1.04 -1.25 -5.01 114.28 106.63 1pdx n THR 75 Ca -0.02 -3.30 0.00 0.00 -2.04 0.00 0.00 64.05 58.69 1pdx n THR 75 Cb 0.56 -0.30 0.00 0.00 -1.82 0.00 0.00 70.33 68.78 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 -1.05 0.00 -0.27 2.41 0.00 -1.23 -4.80 120.51 115.58 1pdx n ALA 76 Ca 0.21 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.53 1pdx n ALA 76 Cb 0.72 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.14 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 -0.19 0.00 -1.29 0.00 2.13 -1.26 -4.88 120.64 115.15 1pdx n GLU 77 Ca 0.00 -0.52 -0.35 0.00 0.66 0.00 0.00 57.16 56.95 1pdx n GLU 77 Cb 0.00 -1.92 0.10 0.00 0.27 0.00 0.00 31.44 29.90 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 5.57 4.24 -4.50 4.31 7.94 -1.26 -4.99 117.00 128.30 1pdx n LEU 78 Ca 0.12 0.65 -0.26 0.00 -1.11 0.00 0.00 56.01 55.41 1pdx n LEU 78 Cb 0.13 -1.47 -0.08 0.00 0.53 0.00 0.00 43.42 42.53 1pdx n LEU 78 CO 0.59 -1.75 -0.17 -0.54 -1.11 0.00 0.00 177.39 174.41 1pdx s LYS 79 N -3.69 1.97 0.23 1.96 3.01 -1.26 -4.97 119.74 116.99 1pdx s LYS 79 Ca 0.74 -2.21 0.12 0.00 -1.01 0.00 0.00 55.97 53.61 1pdx s LYS 79 Cb -0.32 -0.46 0.12 0.00 -1.01 0.00 0.00 37.83 36.15 1pdx s LYS 79 CO 0.49 -0.55 1.46 -1.00 0.51 0.00 0.00 175.35 176.26 1pdx h PRO 80 N 1.76 0.00 -0.38 -1.68 0.13 -2.00 -3.08 132.00 126.75 1pdx h PRO 80 Ca -0.33 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.80 1pdx h PRO 80 Cb 1.27 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.40 1pdx h PRO 80 CO 0.52 0.69 0.00 0.27 -0.23 0.00 0.00 178.00 179.25 1pdx n ASN 81 N -3.42 4.05 -4.33 1.44 6.94 -1.26 -5.03 115.26 113.65 1pdx n ASN 81 Ca 0.00 -2.69 -0.37 0.00 -0.02 0.00 0.00 54.58 51.50 1pdx n ASN 81 Cb 0.75 -0.50 0.04 0.00 -2.36 0.00 0.00 39.78 37.71 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 0.13 -2.62 -3.60 0.53 7.64 -1.17 -3.98 113.62 110.55 1pdx n SER 82 Ca 0.21 0.59 -0.12 0.00 1.01 0.00 0.00 58.87 60.55 1pdx n SER 82 Cb 0.83 -1.03 -0.06 0.00 -1.01 0.00 0.00 64.21 62.94 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 -1.95 0.70 -0.43 1.43 1.81 -0.98 -4.82 118.95 114.72 1pdx s ARG 83 Ca 0.60 0.49 -0.17 0.00 -1.72 0.00 0.00 55.73 54.93 1pdx s ARG 83 Cb -0.40 0.34 0.03 0.00 -0.45 0.00 0.00 34.95 34.47 1pdx s ARG 83 CO 0.63 -0.15 0.41 -0.51 -0.68 0.00 0.00 175.30 175.00 1pdx s LEU 84 N -0.37 5.00 0.22 2.53 1.43 -1.26 -2.35 118.68 123.87 1pdx s LEU 84 Ca -0.01 -0.80 0.18 0.00 -1.03 0.00 0.00 54.13 52.47 1pdx s LEU 84 Cb -0.03 -2.32 0.71 0.00 0.03 0.00 0.00 46.19 44.58 1pdx s LEU 84 CO 0.00 -0.58 0.68 0.00 0.23 0.00 0.00 176.35 176.69 1pdx n GLN 87 N -0.93 0.96 -4.02 0.00 1.13 0.71 -4.96 117.38 110.27 1pdx n GLN 87 Ca 0.12 -2.21 -0.31 0.00 -1.94 0.00 0.00 57.00 52.67 1pdx n GLN 87 Cb 0.06 -1.24 -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 -2.14 2.29 -0.04 5.09 -1.09 -1.05 -4.44 121.20 119.82 1pdx s ILE 88 Ca 0.24 -2.36 -0.27 0.00 -2.23 0.00 0.00 60.65 56.03 1pdx s ILE 88 Cb 0.22 -2.70 -0.03 0.00 -1.58 0.00 0.00 42.46 38.37 1pdx s ILE 88 CO 0.02 -0.60 0.87 -0.63 -1.23 0.00 0.00 174.94 173.36 1pdx s ILE 89 N 0.89 4.93 -0.12 2.92 1.09 -1.26 -1.24 121.20 128.42 1pdx s ILE 89 Ca 0.11 1.80 -0.27 0.00 -1.10 0.00 0.00 60.65 61.19 1pdx s ILE 89 Cb -0.19 -4.20 -0.02 0.00 -1.06 0.00 0.00 42.46 36.99 1pdx s ILE 89 CO -0.08 0.18 0.89 -0.32 -0.10 0.00 0.00 174.94 175.51 1pdx s MET 90 N 1.05 4.39 0.30 2.79 1.75 0.12 -4.48 119.30 125.22 1pdx s MET 90 Ca 0.46 1.17 0.09 0.00 -1.25 0.00 0.00 55.69 56.16 1pdx s MET 90 Cb -0.19 -3.53 -0.05 0.00 2.84 0.00 0.00 34.83 33.90 1pdx s MET 90 CO 0.23 -0.24 0.01 0.95 -0.65 0.00 0.00 175.02 175.32 1pdx s THR 91 N 1.80 3.08 -0.47 10.11 -4.23 -1.26 0.03 115.64 124.70 1pdx s THR 91 Ca 0.43 -1.93 0.19 0.00 -1.18 0.00 0.00 61.69 59.20 1pdx s THR 91 Cb -0.18 -2.81 0.19 0.00 1.34 0.00 0.00 72.50 71.04 1pdx s THR 91 CO 0.17 -0.30 1.58 -0.81 -0.54 0.00 0.00 174.62 174.72 1pdx n PRO 92 N -0.94 0.13 0.08 3.99 -0.04 -1.26 -1.03 135.00 135.93 1pdx n PRO 92 Ca -0.05 0.51 -0.21 0.00 -0.04 0.00 0.00 63.50 63.71 1pdx n PRO 92 Cb 0.60 -1.83 -0.15 0.00 -0.04 0.00 0.00 33.50 32.09 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 0.36 -1.05 0.54 4.11 -1.99 -3.31 114.58 113.24 1pdx h GLU 93 Ca 0.00 -0.62 -0.28 0.00 0.07 0.00 0.00 59.36 58.53 1pdx h GLU 93 Cb 0.15 0.23 -0.16 0.00 0.50 0.00 0.00 28.75 29.47 1pdx h GLU 93 CO 0.00 1.27 0.36 1.28 0.07 0.00 0.00 179.01 181.99 1pdx n LEU 94 N -3.56 5.14 -4.59 3.06 4.77 -0.20 -4.90 117.00 116.73 1pdx n LEU 94 Ca -0.22 -2.69 -0.41 0.00 -0.03 0.00 0.00 56.01 52.66 1pdx n LEU 94 Cb 1.07 -0.72 -0.03 0.00 -2.33 0.00 0.00 43.42 41.41 1pdx n LEU 94 CO 0.52 0.84 1.76 1.51 -1.33 0.00 0.00 177.39 180.68 1pdx s ASP 95 N -0.19 5.39 0.00 -1.43 -4.77 -1.03 -2.70 116.67 111.95 1pdx s ASP 95 Ca 0.30 1.40 0.00 0.00 -3.30 0.00 0.00 52.55 50.96 1pdx s ASP 95 Cb 0.25 -2.52 0.00 0.00 -1.09 0.00 0.00 42.92 39.57 1pdx s ASP 95 CO 0.05 -2.09 0.00 0.61 0.70 0.00 0.00 175.17 174.44 1pdx n GLY 96 N 5.69 1.51 3.76 2.12 0.00 0.01 -4.47 105.19 113.80 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 2.18 -3.92 -0.61 0.13 -0.84 -4.82 119.36 111.48 1pdx n ILE 97 Ca 0.00 -0.50 -0.35 0.00 -1.10 0.00 0.00 62.75 60.80 1pdx n ILE 97 Cb 0.00 -1.87 -0.14 0.00 -0.84 0.00 0.00 39.64 36.79 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 -1.13 2.97 0.17 9.51 1.01 -1.26 -0.87 120.40 130.79 1pdx s VAL 98 Ca 0.55 -1.27 0.01 0.00 0.00 0.00 0.00 61.98 61.27 1pdx s VAL 98 Cb -0.49 -2.65 -0.04 0.00 0.00 0.00 0.00 36.38 33.20 1pdx s VAL 98 CO 0.62 -0.02 0.32 -0.69 0.00 0.00 0.00 175.10 175.33 1pdx s VAL 99 N 1.28 5.28 -0.14 2.92 1.01 -0.51 0.20 120.40 130.43 1pdx s VAL 99 Ca -0.04 -0.58 0.02 0.00 0.00 0.00 0.00 61.98 61.38 1pdx s VAL 99 Cb -0.19 -3.74 0.02 0.00 0.00 0.00 0.00 36.38 32.47 1pdx s VAL 99 CO -0.02 -0.12 -0.18 -1.81 0.00 0.00 0.00 175.10 172.97 1pdx s ASP 100 N -3.22 2.84 -0.26 3.32 1.01 1.08 0.28 116.67 121.73 1pdx s ASP 100 Ca 0.36 -0.54 -0.09 0.00 0.71 0.00 0.00 52.55 52.99 1pdx s ASP 100 Cb -0.11 -1.30 -0.04 0.00 1.01 0.00 0.00 42.92 42.48 1pdx s ASP 100 CO 0.29 0.02 0.14 -0.69 0.21 0.00 0.00 175.17 175.13 1pdx s VAL 101 N 1.10 4.95 0.96 -1.27 1.01 -0.25 0.26 120.40 127.16 1pdx s VAL 101 Ca -0.02 0.05 -0.14 0.00 0.00 0.00 0.00 61.98 61.86 1pdx s VAL 101 Cb -0.14 -3.33 0.17 0.00 0.00 0.00 0.00 36.38 33.08 1pdx s VAL 101 CO -0.06 0.31 1.17 -2.16 0.00 0.00 0.00 175.10 174.36 1pdx s PRO 102 N 1.50 0.73 0.14 2.72 0.04 -1.26 -2.08 135.00 136.78 1pdx s PRO 102 Ca 0.06 0.08 0.23 0.00 0.04 0.00 0.00 61.00 61.41 1pdx s PRO 102 Cb -0.15 -1.81 0.03 0.00 0.04 0.00 0.00 34.50 32.61 1pdx s PRO 102 CO 0.07 -2.44 1.03 -3.47 0.04 0.00 0.00 177.00 172.23 1pdx n ASP 103 N -3.89 0.70 -3.83 6.66 -0.08 -1.26 -4.37 116.55 110.47 1pdx n ASP 103 Ca 0.09 0.16 -0.35 0.00 -1.51 0.00 0.00 54.79 53.19 1pdx n ASP 103 Cb 0.59 0.62 -0.05 0.00 2.34 0.00 0.00 41.12 44.62 1pdx n ASP 103 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 1pdx n ARG 104 N -2.41 3.14 -2.29 -0.67 5.12 -1.26 -4.91 116.66 113.38 1pdx n ARG 104 Ca 0.00 -4.58 -0.40 0.00 -1.93 0.00 0.00 57.85 50.95 1pdx n ARG 104 Cb 0.51 -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 1.48 4.35 0.00 5.56 6.02 -1.26 -3.47 117.38 130.06 1pdx n GLN 105 Ca 0.26 -4.07 0.10 0.00 -0.01 0.00 0.00 57.00 53.28 1pdx n GLN 105 Cb 0.37 -2.40 0.57 0.00 1.02 0.00 0.00 30.24 29.80 1pdx n GLN 105 CO 0.00 0.00 0.00 -2.67 -1.01 0.00 0.00 177.06 173.38