#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 -0.03 1.43 1.02 -1.26 -0.91 119.74 124.04 1pdx s LYS 2 Ca 0.00 0.67 -0.01 0.00 0.02 0.00 0.00 55.97 56.65 1pdx s LYS 2 Cb 0.00 -2.59 0.02 0.00 -0.52 0.00 0.00 37.83 34.74 1pdx s LYS 2 CO 0.00 0.25 0.06 0.08 -0.92 0.00 0.00 175.35 174.81 1pdx s VAL 3 N -1.83 -0.03 -0.36 3.17 1.01 -1.11 -0.74 120.40 120.51 1pdx s VAL 3 Ca 0.50 0.10 0.01 0.00 0.00 0.00 0.00 61.98 62.59 1pdx s VAL 3 Cb -0.12 -0.10 0.15 0.00 0.00 0.00 0.00 36.38 36.31 1pdx s VAL 3 CO 0.19 0.04 0.28 -0.69 0.00 0.00 0.00 175.10 174.91 1pdx s VAL 4 N 0.56 -0.00 0.73 2.92 1.01 0.18 0.23 120.40 126.03 1pdx s VAL 4 Ca -0.04 -1.56 -0.13 0.00 0.00 0.00 0.00 61.98 60.24 1pdx s VAL 4 Cb -0.06 -0.98 0.04 0.00 0.00 0.00 0.00 36.38 35.38 1pdx s VAL 4 CO -0.02 -0.88 1.12 -0.31 0.00 0.00 0.00 175.10 175.01 1pdx s TYR 5 N 1.09 2.44 0.38 5.22 1.51 -1.16 -1.41 117.35 125.42 1pdx s TYR 5 Ca 0.19 1.58 0.06 0.00 -1.01 0.00 0.00 57.07 57.89 1pdx s TYR 5 Cb -0.18 -3.18 -0.07 0.00 -0.11 0.00 0.00 41.96 38.41 1pdx s TYR 5 CO -0.02 -1.95 0.02 0.08 -1.11 0.00 0.00 175.55 172.58 1pdx s VAL 6 N -2.51 1.75 0.00 0.71 1.01 0.71 -0.82 120.40 121.25 1pdx s VAL 6 Ca 0.66 -2.00 0.00 0.00 0.00 0.00 0.00 61.98 60.64 1pdx s VAL 6 Cb -0.21 -2.94 0.00 0.00 0.00 0.00 0.00 36.38 33.24 1pdx s VAL 6 CO 0.48 -0.00 0.00 -1.54 0.00 0.00 0.00 175.10 174.04 1pdx n SER 7 N -0.88 0.09 -0.04 3.32 3.41 0.80 -1.23 113.62 119.08 1pdx n SER 7 Ca -0.04 0.00 -0.08 0.00 -0.26 0.00 0.00 58.87 58.49 1pdx n SER 7 Cb 0.67 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 64.48 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 0.66 1.00 7.33 -0.00 -1.17 -3.10 115.22 119.94 1pdx n HIS 8 Ca 0.00 0.24 0.12 0.00 -0.00 0.00 0.00 57.72 58.07 1pdx n HIS 8 Cb 0.00 -1.11 0.18 0.00 -0.00 0.00 0.00 29.99 29.07 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 -2.92 0.59 0.00 0.41 5.68 -1.26 -4.93 116.55 114.12 1pdx n ASP 9 Ca -0.21 -0.39 0.00 0.00 -0.50 0.00 0.00 54.79 53.69 1pdx n ASP 9 Cb 1.06 0.38 0.00 0.00 -1.14 0.00 0.00 41.12 41.42 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 1.50 0.99 3.72 6.12 0.00 -1.25 -5.08 105.19 111.20 1pdx n GLY 10 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 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 2.50 0.48 2.61 2.01 -1.26 -4.25 115.64 115.72 1pdx s THR 11 Ca 0.00 0.37 0.03 0.00 0.31 0.00 0.00 61.69 62.39 1pdx s THR 11 Cb 0.00 -3.23 -0.03 0.00 0.01 0.00 0.00 72.50 69.24 1pdx s THR 11 CO 0.00 0.03 0.01 -0.13 -0.69 0.00 0.00 174.62 173.84 1pdx s ARG 12 N 0.97 2.11 0.39 4.92 3.00 -1.26 0.28 118.95 129.37 1pdx s ARG 12 Ca 0.70 -2.31 0.05 0.00 0.00 0.00 0.00 55.73 54.17 1pdx s ARG 12 Cb -0.45 -1.49 -0.02 0.00 0.00 0.00 0.00 34.95 32.99 1pdx s ARG 12 CO 0.33 -0.29 0.18 -0.98 0.00 0.00 0.00 175.30 174.54 1pdx s ARG 13 N -3.83 1.90 -0.24 3.54 3.03 -0.00 -4.94 118.95 118.41 1pdx s ARG 13 Ca 0.15 -2.15 -0.03 0.00 2.03 0.00 0.00 55.73 55.73 1pdx s ARG 13 Cb 0.04 -0.32 0.13 0.00 -1.03 0.00 0.00 34.95 33.77 1pdx s ARG 13 CO 0.08 -0.55 0.39 -1.21 -1.13 0.00 0.00 175.30 172.88 1pdx s GLU 14 N -3.62 0.36 0.00 3.89 8.01 -1.25 -3.00 118.70 123.09 1pdx s GLU 14 Ca 0.28 0.58 0.00 0.00 0.01 0.00 0.00 54.97 55.83 1pdx s GLU 14 Cb 0.02 -0.40 0.00 0.00 -4.31 0.00 0.00 34.13 29.44 1pdx s GLU 14 CO 0.18 -0.63 0.00 1.28 0.01 0.00 0.00 175.26 176.11 1pdx n LEU 15 N 5.37 0.00 -2.91 1.80 4.77 0.13 -4.89 117.00 121.27 1pdx n LEU 15 Ca -0.04 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.81 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 0.06 0.00 0.02 -0.67 -1.33 0.00 0.00 177.39 175.47 1pdx n ASP 16 N 0.00 -1.86 -4.70 -1.43 -0.08 -1.25 -2.75 116.55 104.48 1pdx n ASP 16 Ca 0.00 -3.08 -0.39 0.00 -1.51 0.00 0.00 54.79 49.81 1pdx n ASP 16 Cb 0.00 0.97 -0.06 0.00 2.34 0.00 0.00 41.12 44.38 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 0.06 5.10 0.76 5.18 1.01 -0.09 -4.45 120.40 127.98 1pdx s VAL 17 Ca 0.33 1.15 -0.04 0.00 0.00 0.00 0.00 61.98 63.42 1pdx s VAL 17 Cb 0.20 -3.91 0.16 0.00 0.00 0.00 0.00 36.38 32.83 1pdx s VAL 17 CO -0.20 0.24 1.03 0.00 0.00 0.00 0.00 175.10 176.17 1pdx n ALA 18 N 4.15 -0.23 -1.77 5.51 0.00 -1.26 -1.46 120.51 125.45 1pdx n ALA 18 Ca -0.04 -1.81 -0.42 0.00 0.00 0.00 0.00 53.44 51.17 1pdx n ALA 18 Cb 0.51 0.21 -0.03 0.00 0.00 0.00 0.00 19.45 20.14 1pdx n ALA 18 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1pdx s ASP 19 N -5.07 6.44 0.00 0.00 1.01 0.11 -1.43 116.67 117.72 1pdx s ASP 19 Ca 0.65 2.48 0.00 0.00 0.71 0.00 0.00 52.55 56.39 1pdx s ASP 19 Cb -0.03 -2.53 0.00 0.00 1.01 0.00 0.00 42.92 41.37 1pdx s ASP 19 CO 0.44 -1.09 0.00 0.61 0.21 0.00 0.00 175.17 175.34 1pdx n GLY 20 N 4.52 2.45 3.88 0.21 0.00 -1.24 -4.98 105.19 110.03 1pdx n GLY 20 Ca 0.20 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.90 1pdx n GLY 20 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1pdx s VAL 21 N -2.27 4.93 -0.14 1.61 1.01 -0.52 -4.89 120.40 120.13 1pdx s VAL 21 Ca 0.00 0.44 -0.13 0.00 0.00 0.00 0.00 61.98 62.29 1pdx s VAL 21 Cb 0.00 -3.63 -0.05 0.00 0.00 0.00 0.00 36.38 32.70 1pdx s VAL 21 CO 0.00 -0.11 0.27 -0.94 0.00 0.00 0.00 175.10 174.32 1pdx s SER 22 N -2.47 6.45 0.56 3.32 1.04 -1.26 -0.93 113.70 120.41 1pdx s SER 22 Ca 0.47 0.53 0.35 0.00 0.48 0.00 0.00 55.95 57.78 1pdx s SER 22 Cb -0.11 -2.17 1.47 0.00 0.10 0.00 0.00 66.02 65.31 1pdx s SER 22 CO 0.22 0.16 1.73 -0.07 0.98 0.00 0.00 173.24 176.26 1pdx h LEU 23 N 6.30 0.00 -0.18 2.42 3.38 -1.31 3.40 115.31 129.31 1pdx h LEU 23 Ca -0.44 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.53 1pdx h LEU 23 Cb 1.18 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.93 1pdx h LEU 23 CO 0.72 0.00 0.00 0.80 0.09 0.00 0.00 178.44 180.05 1pdx n MET 24 N -3.92 0.10 -0.06 1.13 1.56 -1.13 -0.81 117.12 113.98 1pdx n MET 24 Ca 0.24 0.23 -0.05 0.00 -0.27 0.00 0.00 57.70 57.85 1pdx n MET 24 Cb 1.25 -1.65 -0.02 0.00 2.15 0.00 0.00 33.22 34.96 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 -1.82 0.41 0.12 2.12 7.27 1.13 -3.49 117.38 123.10 1pdx n GLN 25 Ca 0.04 0.44 -0.13 0.00 0.07 0.00 0.00 57.00 57.42 1pdx n GLN 25 Cb 0.27 -1.53 -0.06 0.00 2.41 0.00 0.00 30.24 31.32 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 -1.12 -0.55 -0.59 1.69 0.00 -1.46 -1.63 119.26 115.60 1pdx h ALA 26 Ca 0.00 -0.05 0.12 0.00 0.00 0.00 0.00 54.91 54.98 1pdx h ALA 26 Cb 0.52 0.52 -0.11 0.00 0.00 0.00 0.00 17.79 18.72 1pdx h ALA 26 CO 0.00 -0.86 -0.20 0.00 0.00 0.00 0.00 179.25 178.19 1pdx h ALA 27 N 0.11 0.29 0.00 0.00 0.00 -1.19 2.14 119.26 120.60 1pdx h ALA 27 Ca 0.03 0.22 0.00 0.00 0.00 0.00 0.00 54.91 55.16 1pdx h ALA 27 Cb 0.57 0.54 0.00 0.00 0.00 0.00 0.00 17.79 18.90 1pdx h ALA 27 CO -0.18 -0.49 0.00 0.28 0.00 0.00 0.00 179.25 178.86 1pdx n VAL 28 N -5.43 0.82 -0.04 0.00 0.31 -0.95 0.77 118.33 113.81 1pdx n VAL 28 Ca 0.06 0.20 0.02 0.00 -0.01 0.00 0.00 64.34 64.62 1pdx n VAL 28 Cb 0.33 -1.07 -0.14 0.00 -0.91 0.00 0.00 33.84 32.05 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 -1.28 0.83 -1.00 4.52 2.88 0.69 -4.17 113.62 116.10 1pdx n SER 29 Ca 0.04 0.00 0.11 0.00 -1.33 0.00 0.00 58.87 57.69 1pdx n SER 29 Cb 0.06 1.47 0.26 0.00 -0.75 0.00 0.00 64.21 65.25 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 -2.33 2.97 0.00 -3.46 3.02 0.62 -4.89 115.26 111.19 1pdx n ASN 30 Ca -0.13 -1.93 0.00 0.00 -0.03 0.00 0.00 54.58 52.49 1pdx n ASN 30 Cb 0.71 -0.23 0.00 0.00 -0.61 0.00 0.00 39.78 39.65 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 1.40 0.61 0.20 7.41 0.00 -0.72 -4.95 105.19 109.15 1pdx n GLY 31 Ca 0.19 -0.06 -0.09 0.00 0.00 0.00 0.00 46.02 46.06 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 0.26 -0.06 -0.61 2.04 0.06 -3.26 117.51 115.94 1pdx h ILE 32 Ca 0.00 -0.78 -0.23 0.00 1.00 0.00 0.00 64.86 64.85 1pdx h ILE 32 Cb 0.00 0.44 -0.07 0.00 -0.74 0.00 0.00 36.82 36.44 1pdx h ILE 32 CO 0.00 0.07 -0.14 -1.22 0.00 0.00 0.00 178.15 176.86 1pdx n TYR 33 N -5.06 0.21 0.26 1.37 4.02 -1.02 -4.60 117.16 112.34 1pdx n TYR 33 Ca -0.07 -1.60 0.14 0.00 -0.01 0.00 0.00 57.90 56.36 1pdx n TYR 33 Cb 0.22 -1.63 0.61 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 3.10 0.00 -3.57 7.72 2.03 -1.85 -3.41 116.42 120.43 1pdx h ASP 34 Ca 0.24 0.00 -0.42 0.00 -0.73 0.00 0.00 57.03 56.12 1pdx h ASP 34 Cb 1.41 0.00 0.19 0.00 -0.83 0.00 0.00 39.33 40.10 1pdx h ASP 34 CO 0.34 0.00 0.16 -0.63 -1.03 0.00 0.00 179.24 178.08 1pdx s ILE 35 N -4.18 1.66 -0.78 4.15 -1.09 -1.26 -4.99 121.20 114.70 1pdx s ILE 35 Ca -0.03 0.00 0.02 0.00 -2.23 0.00 0.00 60.65 58.42 1pdx s ILE 35 Cb 0.08 -2.52 0.19 0.00 -1.58 0.00 0.00 42.46 38.63 1pdx s ILE 35 CO 0.27 0.00 0.61 0.68 -1.23 0.00 0.00 174.94 175.27 1pdx s VAL 36 N -3.06 3.49 -0.50 2.92 -7.23 -1.26 -4.91 120.40 109.84 1pdx s VAL 36 Ca 0.71 -4.12 0.05 0.00 -1.81 0.00 0.00 61.98 56.80 1pdx s VAL 36 Cb -0.10 -3.23 0.38 0.00 0.56 0.00 0.00 36.38 34.00 1pdx s VAL 36 CO 0.56 -1.04 1.03 0.61 -0.31 0.00 0.00 175.10 175.95 1pdx n GLY 37 N 2.11 5.79 2.92 2.32 0.00 -1.26 -4.94 105.19 112.12 1pdx n GLY 37 Ca 0.20 -2.76 -0.29 0.00 0.00 0.00 0.00 46.02 43.17 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 -3.50 4.60 -0.08 1.61 -4.77 -1.26 -4.62 116.67 108.64 1pdx s ASP 38 Ca 0.48 -3.51 0.05 0.00 -3.30 0.00 0.00 52.55 46.27 1pdx s ASP 38 Cb 0.35 -1.63 0.28 0.00 -1.09 0.00 0.00 42.92 40.82 1pdx s ASP 38 CO -0.17 -0.14 0.93 0.00 0.70 0.00 0.00 175.17 176.49 1pdx n GLY 40 N 0.21 0.48 1.96 0.00 0.00 -1.26 -3.08 105.19 103.50 1pdx n GLY 40 Ca 0.10 -0.67 -0.11 0.00 0.00 0.00 0.00 46.02 45.34 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 -0.87 0.78 0.02 -0.02 0.00 -1.26 -4.73 105.19 99.11 1pdx n GLY 41 Ca -0.02 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.14 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 -0.54 0.07 -3.15 1.61 2.88 -1.18 -4.91 113.62 108.40 1pdx n SER 42 Ca -0.12 -1.14 -0.14 0.00 -1.33 0.00 0.00 58.87 56.14 1pdx n SER 42 Cb 0.41 -0.00 0.07 0.00 -0.75 0.00 0.00 64.21 63.93 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 -0.89 -2.37 -1.60 -1.46 0.00 -1.26 -4.94 120.51 107.98 1pdx n ALA 43 Ca 0.21 0.13 0.00 0.00 0.00 0.00 0.00 53.44 53.78 1pdx n ALA 43 Cb 0.11 -5.50 0.00 0.00 0.00 0.00 0.00 19.45 14.06 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 -3.13 0.00 -1.06 0.00 3.41 -1.26 -5.03 113.62 106.54 1pdx n SER 44 Ca -0.07 -1.60 0.00 0.00 -0.26 0.00 0.00 58.87 56.95 1pdx n SER 44 Cb 0.61 -0.12 0.00 0.00 -0.26 0.00 0.00 64.21 64.44 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 1.17 1.56 0.00 0.00 -1.26 -4.83 120.51 114.15 1pdx n ALA 46 Ca 0.00 -0.42 0.02 0.00 0.00 0.00 0.00 53.44 53.04 1pdx n ALA 46 Cb 0.00 -0.06 0.06 0.00 0.00 0.00 0.00 19.45 19.44 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 0.18 -0.59 0.00 -2.24 -1.21 -3.30 114.28 107.12 1pdx n THR 47 Ca 0.00 -0.17 0.08 0.00 -2.27 0.00 0.00 64.05 61.69 1pdx n THR 47 Cb 0.52 0.06 0.26 0.00 -2.10 0.00 0.00 70.33 69.07 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 -1.86 2.68 0.20 0.00 5.65 -1.21 0.26 115.29 121.01 1pdx s HIS 49 Ca 0.39 0.71 -0.06 0.00 0.25 0.00 0.00 55.06 56.35 1pdx s HIS 49 Cb 0.26 -3.70 0.03 0.00 -1.18 0.00 0.00 32.58 27.99 1pdx s HIS 49 CO 0.17 -2.68 0.37 1.33 -0.65 0.00 0.00 174.74 173.29 1pdx n VAL 50 N 4.88 0.00 -3.54 0.89 0.24 -0.48 -4.52 118.33 115.80 1pdx n VAL 50 Ca 0.14 -0.56 -0.27 0.00 -2.04 0.00 0.00 64.34 61.62 1pdx n VAL 50 Cb 0.43 0.50 -0.15 0.00 -1.47 0.00 0.00 33.84 33.16 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 -5.34 0.20 0.15 6.34 1.51 0.85 -0.95 117.35 120.10 1pdx s TYR 51 Ca 0.09 -0.65 -0.30 0.00 -1.01 0.00 0.00 57.07 55.20 1pdx s TYR 51 Cb -0.02 -0.79 -0.07 0.00 -0.11 0.00 0.00 41.96 40.96 1pdx s TYR 51 CO 0.07 -0.76 1.16 0.08 -1.11 0.00 0.00 175.55 174.98 1pdx s VAL 52 N 2.14 3.80 0.58 0.71 1.01 -1.24 0.35 120.40 127.75 1pdx s VAL 52 Ca 0.07 1.47 -0.18 0.00 0.00 0.00 0.00 61.98 63.35 1pdx s VAL 52 Cb -0.16 -3.94 -0.09 0.00 0.00 0.00 0.00 36.38 32.20 1pdx s VAL 52 CO -0.30 0.21 0.49 -3.20 0.00 0.00 0.00 175.10 172.31 1pdx n ASN 53 N 2.79 -1.19 0.00 3.32 5.15 0.49 -4.59 115.26 121.23 1pdx n ASN 53 Ca 0.05 0.72 0.00 0.00 -0.60 0.00 0.00 54.58 54.75 1pdx n ASN 53 Cb 0.46 -1.16 0.01 0.00 -0.53 0.00 0.00 39.78 38.56 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 -0.02 0.00 -0.34 1.20 0.28 -1.26 -1.34 120.64 119.16 1pdx n GLU 54 Ca 0.11 0.40 0.11 0.00 -0.16 0.00 0.00 57.16 57.62 1pdx n GLU 54 Cb 0.48 -1.50 0.30 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 -1.41 2.39 -1.03 -1.84 0.00 -1.26 -4.21 120.51 113.16 1pdx n ALA 55 Ca 0.00 -1.20 0.00 0.00 0.00 0.00 0.00 53.44 52.25 1pdx n ALA 55 Cb 0.01 -0.94 0.00 0.00 0.00 0.00 0.00 19.45 18.52 1pdx n ALA 55 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1pdx n PHE 56 N 1.54 0.00 0.00 0.00 3.01 -0.45 -4.61 117.46 116.94 1pdx n PHE 56 Ca 0.23 0.00 -0.21 0.00 1.01 0.00 0.00 57.45 58.48 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 0.25 1.01 0.00 0.00 176.76 178.02 1pdx n THR 57 N 0.00 1.78 1.22 4.37 -2.24 -1.09 -3.17 114.28 115.15 1pdx n THR 57 Ca 0.00 -0.64 0.13 0.00 -2.27 0.00 0.00 64.05 61.27 1pdx n THR 57 Cb 0.30 -1.74 0.29 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 -3.50 2.26 -0.13 3.42 2.03 -1.26 -4.16 116.55 115.20 1pdx n ASP 58 Ca -0.32 -1.74 -0.28 0.00 0.52 0.00 0.00 54.79 52.98 1pdx n ASP 58 Cb 1.04 0.02 -0.10 0.00 -0.72 0.00 0.00 41.12 41.36 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 0.74 0.60 -1.32 -0.67 5.02 -1.26 -4.90 118.16 116.36 1pdx n LYS 59 Ca 0.16 0.27 -0.30 0.00 -2.02 0.00 0.00 58.31 56.41 1pdx n LYS 59 Cb 0.48 -1.51 0.24 0.00 -0.02 0.00 0.00 35.03 34.22 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 1.66 -0.27 -0.18 1.01 -1.19 -4.87 120.40 114.05 1pdx s VAL 60 Ca -0.38 0.00 -0.29 0.00 0.00 0.00 0.00 61.98 61.32 1pdx s VAL 60 Cb 0.13 -2.64 -0.02 0.00 0.00 0.00 0.00 36.38 33.86 1pdx s VAL 60 CO 0.52 0.00 1.62 -2.16 0.00 0.00 0.00 175.10 175.08 1pdx s PRO 61 N -5.63 3.66 -1.07 2.72 0.04 -1.26 -4.86 135.00 128.59 1pdx s PRO 61 Ca 0.73 1.50 -0.16 0.00 0.04 0.00 0.00 61.00 63.11 1pdx s PRO 61 Cb -0.06 -4.07 -0.08 0.00 0.04 0.00 0.00 34.50 30.34 1pdx s PRO 61 CO 0.55 -1.46 2.13 0.00 0.04 0.00 0.00 177.00 178.27 1pdx n ALA 62 N 8.90 4.57 -0.95 8.56 0.00 -1.26 -4.73 120.51 135.60 1pdx n ALA 62 Ca 0.19 -3.30 -0.32 0.00 0.00 0.00 0.00 53.44 50.01 1pdx n ALA 62 Cb 0.46 -3.49 0.03 0.00 0.00 0.00 0.00 19.45 16.45 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 6.22 -4.36 -1.74 0.00 0.00 -1.26 -4.96 120.51 114.41 1pdx n ALA 63 Ca 0.52 -0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.55 1pdx n ALA 63 Cb 0.34 -1.07 0.00 0.00 0.00 0.00 0.00 19.45 18.72 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 2.76 0.00 -0.14 0.00 6.94 -1.26 -4.64 115.26 118.92 1pdx n ASN 64 Ca 0.01 -0.20 0.22 0.00 -0.02 0.00 0.00 54.58 54.60 1pdx n ASN 64 Cb 0.46 0.00 0.35 0.00 -2.36 0.00 0.00 39.78 38.23 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 -0.20 0.01 0.00 -3.83 0.28 -1.26 -1.56 120.64 114.09 1pdx n GLU 65 Ca 0.00 0.92 0.00 0.00 -0.16 0.00 0.00 57.16 57.92 1pdx n GLU 65 Cb 0.00 -2.30 0.00 0.00 1.43 0.00 0.00 31.44 30.57 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 -2.97 0.00 -0.15 3.44 1.74 -1.26 0.17 116.66 117.64 1pdx n ARG 66 Ca 0.19 0.57 -0.12 0.00 -0.77 0.00 0.00 57.85 57.72 1pdx n ARG 66 Cb 1.34 -1.39 -0.01 0.00 -1.02 0.00 0.00 32.46 31.38 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 0.92 0.00 5.56 4.22 -1.64 -1.09 114.58 122.55 1pdx h GLU 67 Ca 0.00 -0.40 0.00 0.00 0.08 0.00 0.00 59.36 59.04 1pdx h GLU 67 Cb 0.00 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.22 1pdx h GLU 67 CO 0.00 1.06 0.09 0.82 -2.18 0.00 0.00 179.01 178.79 1pdx h ILE 68 N 0.75 0.00 0.00 2.32 5.03 -1.17 0.81 117.51 125.24 1pdx h ILE 68 Ca 0.10 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.84 1pdx h ILE 68 Cb 0.78 0.62 0.00 0.00 -3.03 0.00 0.00 36.82 35.19 1pdx h ILE 68 CO 0.06 0.00 -0.14 0.61 -0.68 0.00 0.00 178.15 178.00 1pdx n GLY 69 N -1.22 -0.52 0.36 5.37 0.00 0.46 -2.78 105.19 106.85 1pdx n GLY 69 Ca -0.02 -0.05 0.30 0.00 0.00 0.00 0.00 46.02 46.26 1pdx n GLY 69 CO 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 173.32 172.99 1pdx h MET 70 N -0.17 0.14 0.04 1.61 2.86 -1.18 3.29 114.93 121.53 1pdx h MET 70 Ca 0.00 -0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1pdx h MET 70 Cb 0.14 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 31.77 1pdx h MET 70 CO 0.00 0.10 -0.02 1.25 1.06 0.00 0.00 176.91 179.30 1pdx h LEU 71 N 0.15 -0.04 -1.31 1.22 6.46 -1.03 0.20 115.31 120.96 1pdx h LEU 71 Ca 0.80 -0.25 -0.07 0.00 -0.12 0.00 0.00 57.88 58.23 1pdx h LEU 71 Cb 2.11 0.01 -0.01 0.00 -0.73 0.00 0.00 40.66 42.04 1pdx h LEU 71 CO -0.61 0.23 -0.35 -0.08 -0.62 0.00 0.00 178.44 177.01 1pdx h GLU 72 N -0.32 0.00 -0.84 1.25 4.22 0.19 -1.25 114.58 117.83 1pdx h GLU 72 Ca -0.01 0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.43 1pdx h GLU 72 Cb 0.29 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.50 1pdx h GLU 72 CO 0.01 0.35 0.48 0.00 -2.18 0.00 0.00 179.01 177.67 1pdx n VAL 74 N -4.36 0.00 -2.69 0.00 0.24 0.64 -4.91 118.33 107.25 1pdx n VAL 74 Ca 0.09 -0.31 -0.26 0.00 -2.04 0.00 0.00 64.34 61.81 1pdx n VAL 74 Cb 0.08 -0.66 -0.02 0.00 -1.47 0.00 0.00 33.84 31.77 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 -4.44 2.61 -2.46 3.34 -1.04 -1.26 -4.99 114.28 106.04 1pdx n THR 75 Ca 0.01 -5.18 0.00 0.00 -2.04 0.00 0.00 64.05 56.85 1pdx n THR 75 Cb 0.61 -1.27 0.00 0.00 -1.82 0.00 0.00 70.33 67.85 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 -0.36 0.00 -0.27 2.41 0.00 -1.26 -4.69 120.51 116.34 1pdx n ALA 76 Ca 0.35 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.70 1pdx n ALA 76 Cb 0.55 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.99 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 0.71 -1.73 0.00 2.13 -1.26 -4.86 120.64 115.64 1pdx n GLU 77 Ca 0.00 -0.85 -0.42 0.00 0.66 0.00 0.00 57.16 56.55 1pdx n GLU 77 Cb 0.00 -2.17 -0.02 0.00 0.27 0.00 0.00 31.44 29.51 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 4.86 4.08 0.00 4.31 -0.00 -1.26 -4.95 117.00 124.04 1pdx n LEU 78 Ca 0.17 1.11 -0.29 0.00 -0.00 0.00 0.00 56.01 56.99 1pdx n LEU 78 Cb 0.06 -1.57 -0.04 0.00 -0.00 0.00 0.00 43.42 41.87 1pdx n LEU 78 CO 0.59 0.11 -0.12 0.29 -0.00 0.00 0.00 177.39 178.26 1pdx n LYS 79 N 2.96 0.76 0.09 1.96 4.01 -1.26 -4.98 118.16 121.70 1pdx n LYS 79 Ca 0.12 -3.51 -0.04 0.00 -0.51 0.00 0.00 58.31 54.37 1pdx n LYS 79 Cb 0.35 0.73 -0.05 0.00 -0.51 0.00 0.00 35.03 35.55 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 -2.01 -3.15 132.00 128.56 1pdx h PRO 80 Ca -0.38 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.75 1pdx h PRO 80 Cb 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1pdx h PRO 80 CO 0.62 0.84 0.00 0.27 -0.23 0.00 0.00 178.00 179.50 1pdx n ASN 81 N -3.37 3.68 -3.27 1.44 6.94 -1.26 -5.02 115.26 114.40 1pdx n ASN 81 Ca 0.00 -2.47 -0.06 0.00 -0.02 0.00 0.00 54.58 52.03 1pdx n ASN 81 Cb 0.85 -0.42 0.06 0.00 -2.36 0.00 0.00 39.78 37.91 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 0.27 -1.84 -3.63 0.53 7.64 -1.19 -3.66 113.62 111.74 1pdx n SER 82 Ca 0.18 -0.18 0.01 0.00 1.01 0.00 0.00 58.87 59.89 1pdx n SER 82 Cb 0.70 -0.35 -0.01 0.00 -1.01 0.00 0.00 64.21 63.54 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 -2.20 0.45 -0.35 1.43 1.81 -0.13 -4.53 118.95 115.42 1pdx s ARG 83 Ca 0.13 -0.24 -0.00 0.00 -1.72 0.00 0.00 55.73 53.90 1pdx s ARG 83 Cb -0.02 0.16 0.09 0.00 -0.45 0.00 0.00 34.95 34.72 1pdx s ARG 83 CO 0.11 -0.20 0.09 -0.51 -0.68 0.00 0.00 175.30 174.11 1pdx s LEU 84 N -2.92 4.68 0.32 2.53 2.01 -1.25 -1.38 118.68 122.67 1pdx s LEU 84 Ca 0.14 -1.83 0.28 0.00 0.01 0.00 0.00 54.13 52.72 1pdx s LEU 84 Cb 0.04 -1.73 1.00 0.00 0.01 0.00 0.00 46.19 45.51 1pdx s LEU 84 CO -0.04 -0.41 0.94 0.00 1.01 0.00 0.00 176.35 177.85 1pdx n GLN 87 N 0.02 0.91 -4.04 0.00 -0.06 0.43 -4.93 117.38 109.71 1pdx n GLN 87 Ca 0.06 -2.21 -0.31 0.00 -2.00 0.00 0.00 57.00 52.53 1pdx n GLN 87 Cb 0.21 -1.17 -0.15 0.00 -4.06 0.00 0.00 30.24 25.07 1pdx n GLN 87 CO 0.00 0.00 0.00 0.42 -0.20 0.00 0.00 177.06 177.28 1pdx s ILE 88 N -2.01 2.21 -0.07 1.69 -1.09 -1.24 -4.46 121.20 116.23 1pdx s ILE 88 Ca 0.24 -1.98 -0.19 0.00 -2.23 0.00 0.00 60.65 56.50 1pdx s ILE 88 Cb 0.22 -2.47 -0.05 0.00 -1.58 0.00 0.00 42.46 38.59 1pdx s ILE 88 CO 0.00 -0.31 0.52 -0.63 -1.23 0.00 0.00 174.94 173.29 1pdx s ILE 89 N 1.01 5.08 -0.29 2.92 1.09 -1.26 -1.10 121.20 128.66 1pdx s ILE 89 Ca 0.01 1.06 -0.27 0.00 -1.10 0.00 0.00 60.65 60.35 1pdx s ILE 89 Cb -0.19 -3.85 0.01 0.00 -1.06 0.00 0.00 42.46 37.36 1pdx s ILE 89 CO -0.07 0.37 0.94 -0.32 -0.10 0.00 0.00 174.94 175.77 1pdx s MET 90 N 0.24 4.07 0.55 2.79 1.75 -0.11 -4.39 119.30 124.20 1pdx s MET 90 Ca 0.28 0.93 0.08 0.00 -1.25 0.00 0.00 55.69 55.73 1pdx s MET 90 Cb -0.16 -3.71 0.07 0.00 2.84 0.00 0.00 34.83 33.87 1pdx s MET 90 CO 0.13 -0.75 0.76 0.95 -0.65 0.00 0.00 175.02 175.47 1pdx s THR 91 N 3.26 2.36 -1.10 10.11 -4.23 -1.26 0.09 115.64 124.87 1pdx s THR 91 Ca 0.40 -0.94 0.27 0.00 -1.18 0.00 0.00 61.69 60.24 1pdx s THR 91 Cb -0.14 -2.42 0.28 0.00 1.34 0.00 0.00 72.50 71.57 1pdx s THR 91 CO 0.12 0.00 1.89 -0.81 -0.54 0.00 0.00 174.62 175.28 1pdx n PRO 92 N -2.23 0.09 -0.04 3.99 -0.04 -1.26 -2.90 135.00 132.62 1pdx n PRO 92 Ca 0.14 0.03 -0.08 0.00 -0.04 0.00 0.00 63.50 63.54 1pdx n PRO 92 Cb 0.61 -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 -1.45 0.65 -0.57 0.54 0.28 -1.26 -3.97 120.64 114.86 1pdx n GLU 93 Ca 0.08 0.21 -0.09 0.00 -0.16 0.00 0.00 57.16 57.20 1pdx n GLU 93 Cb 0.29 -1.72 0.10 0.00 1.43 0.00 0.00 31.44 31.54 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 -2.96 4.59 -4.58 -1.84 4.77 -1.14 -4.88 117.00 110.96 1pdx n LEU 94 Ca -0.20 -2.39 -0.40 0.00 -0.03 0.00 0.00 56.01 52.98 1pdx n LEU 94 Cb 1.07 -0.65 -0.03 0.00 -2.33 0.00 0.00 43.42 41.47 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 -0.15 5.24 0.00 -1.43 -4.77 -1.23 -2.33 116.67 112.00 1pdx s ASP 95 Ca 0.27 1.29 0.00 0.00 -3.30 0.00 0.00 52.55 50.82 1pdx s ASP 95 Cb 0.23 -2.51 0.00 0.00 -1.09 0.00 0.00 42.92 39.54 1pdx s ASP 95 CO 0.06 -2.22 0.00 0.61 0.70 0.00 0.00 175.17 174.31 1pdx n GLY 96 N 5.74 1.31 3.60 2.12 0.00 0.08 -4.48 105.19 113.56 1pdx n GLY 96 Ca 0.29 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.88 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 2.20 -3.95 -0.61 0.13 -0.95 -4.74 119.36 111.45 1pdx n ILE 97 Ca 0.00 -0.50 -0.34 0.00 -1.10 0.00 0.00 62.75 60.81 1pdx n ILE 97 Cb 0.00 -1.11 -0.14 0.00 -0.84 0.00 0.00 39.64 37.55 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 -1.19 2.83 0.13 9.51 1.01 -1.26 -0.64 120.40 130.78 1pdx s VAL 98 Ca 0.61 -1.32 0.01 0.00 0.00 0.00 0.00 61.98 61.27 1pdx s VAL 98 Cb -0.61 -2.58 -0.04 0.00 0.00 0.00 0.00 36.38 33.15 1pdx s VAL 98 CO 0.59 -0.01 0.29 -0.69 0.00 0.00 0.00 175.10 175.28 1pdx s VAL 99 N 1.25 5.31 -0.10 2.92 1.01 -0.50 0.18 120.40 130.47 1pdx s VAL 99 Ca -0.04 -0.49 0.03 0.00 0.00 0.00 0.00 61.98 61.48 1pdx s VAL 99 Cb -0.19 -3.70 0.01 0.00 0.00 0.00 0.00 36.38 32.50 1pdx s VAL 99 CO -0.03 -0.03 -0.19 -1.81 0.00 0.00 0.00 175.10 173.04 1pdx s ASP 100 N -2.95 2.71 -0.09 3.32 1.11 1.06 0.25 116.67 122.09 1pdx s ASP 100 Ca 0.36 -0.49 -0.09 0.00 0.18 0.00 0.00 52.55 52.51 1pdx s ASP 100 Cb -0.12 -1.24 -0.04 0.00 1.07 0.00 0.00 42.92 42.59 1pdx s ASP 100 CO 0.28 0.09 0.21 -0.69 1.18 0.00 0.00 175.17 176.24 1pdx s VAL 101 N 0.65 5.38 0.69 -1.27 1.01 -0.36 0.29 120.40 126.79 1pdx s VAL 101 Ca -0.13 0.37 -0.02 0.00 0.00 0.00 0.00 61.98 62.21 1pdx s VAL 101 Cb -0.16 -3.48 0.10 0.00 0.00 0.00 0.00 36.38 32.83 1pdx s VAL 101 CO 0.03 0.61 0.97 -2.16 0.00 0.00 0.00 175.10 174.54 1pdx s PRO 102 N -1.01 1.89 0.13 2.72 0.04 -1.26 -3.04 135.00 134.46 1pdx s PRO 102 Ca 0.17 -0.87 0.23 0.00 0.04 0.00 0.00 61.00 60.57 1pdx s PRO 102 Cb -0.13 -2.31 0.06 0.00 0.04 0.00 0.00 34.50 32.15 1pdx s PRO 102 CO 0.06 -1.31 1.06 -0.40 0.04 0.00 0.00 177.00 176.45 1pdx n ASP 103 N -2.79 0.70 -3.58 6.66 5.75 -1.26 -4.29 116.55 117.75 1pdx n ASP 103 Ca 0.12 0.14 -0.34 0.00 -0.01 0.00 0.00 54.79 54.71 1pdx n ASP 103 Cb 0.60 0.58 -0.04 0.00 -1.03 0.00 0.00 41.12 41.23 1pdx n ASP 103 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1pdx n ARG 104 N -2.37 3.56 -1.80 0.11 5.12 -1.26 -4.87 116.66 115.16 1pdx n ARG 104 Ca 0.01 -4.66 -0.36 0.00 -1.93 0.00 0.00 57.85 50.90 1pdx n ARG 104 Cb 0.50 -2.36 0.01 0.00 -1.16 0.00 0.00 32.46 29.46 1pdx n ARG 104 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1pdx n GLN 105 N 0.78 2.65 0.00 5.56 10.64 -1.26 -4.10 117.38 131.65 1pdx n GLN 105 Ca 0.30 -3.20 0.10 0.00 -1.83 0.00 0.00 57.00 52.37 1pdx n GLN 105 Cb 0.37 -2.24 0.60 0.00 -0.86 0.00 0.00 30.24 28.11 1pdx n GLN 105 CO 0.00 0.00 0.00 -2.67 -1.83 0.00 0.00 177.06 172.56