#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1oww n GLY 2 N 0.00 -4.05 3.74 0.46 0.00 -1.26 -4.87 105.19 99.21 1oww n GLY 2 Ca 0.00 -2.13 -0.42 0.00 0.00 0.00 0.00 46.02 43.48 1oww n GLY 2 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1oww s PRO 3 N -0.95 4.17 0.51 1.61 0.02 -1.26 -4.90 135.00 134.20 1oww s PRO 3 Ca 0.00 2.48 -0.15 0.00 0.02 0.00 0.00 61.00 63.36 1oww s PRO 3 Cb 0.00 -3.08 -0.07 0.00 0.02 0.00 0.00 34.50 31.37 1oww s PRO 3 CO 0.00 -0.61 0.96 0.08 -0.33 0.00 0.00 177.00 177.10 1oww s VAL 4 N 0.45 4.60 -0.91 3.83 1.01 -1.26 -4.89 120.40 123.22 1oww s VAL 4 Ca 0.66 1.07 -0.16 0.00 0.00 0.00 0.00 61.98 63.55 1oww s VAL 4 Cb -0.46 -3.74 0.18 0.00 0.00 0.00 0.00 36.38 32.35 1oww s VAL 4 CO 0.41 -0.73 0.99 -1.61 0.00 0.00 0.00 175.10 174.15 1oww s GLU 5 N -4.20 3.66 -0.04 2.72 2.02 -0.72 -4.93 118.70 117.21 1oww s GLU 5 Ca 0.57 -2.18 0.05 0.00 0.02 0.00 0.00 54.97 53.43 1oww s GLU 5 Cb -0.10 -4.70 -0.02 0.00 0.10 0.00 0.00 34.13 29.40 1oww s GLU 5 CO 0.35 -1.54 -0.17 0.54 0.02 0.00 0.00 175.26 174.45 1oww s VAL 6 N 1.36 2.81 0.25 2.63 0.11 -1.26 -0.75 120.40 125.54 1oww s VAL 6 Ca 0.27 -0.84 0.04 0.00 -2.93 0.00 0.00 61.98 58.52 1oww s VAL 6 Cb -0.07 -2.08 -0.05 0.00 -1.53 0.00 0.00 36.38 32.65 1oww s VAL 6 CO -0.09 0.58 0.00 -0.36 -3.33 0.00 0.00 175.10 171.90 1oww s PHE 7 N -0.71 1.64 -0.90 1.54 0.08 -1.13 -5.02 117.98 113.47 1oww s PHE 7 Ca 0.11 -0.92 -0.18 0.00 0.12 0.00 0.00 56.93 56.07 1oww s PHE 7 Cb -0.10 -0.96 0.14 0.00 -0.57 0.00 0.00 43.02 41.53 1oww s PHE 7 CO 0.00 -0.02 1.06 0.42 -0.10 0.00 0.00 175.22 176.59 1oww s ILE 8 N -3.38 4.84 0.16 0.64 1.01 -1.26 -4.34 121.20 118.88 1oww s ILE 8 Ca 0.30 -1.66 0.05 0.00 0.00 0.00 0.00 60.65 59.34 1oww s ILE 8 Cb 0.06 -4.73 -0.04 0.00 0.01 0.00 0.00 42.46 37.76 1oww s ILE 8 CO 0.10 -1.43 0.12 0.42 0.00 0.00 0.00 174.94 174.14 1oww s THR 9 N 2.37 4.38 -0.40 2.92 -4.23 -1.26 -5.06 115.64 114.35 1oww s THR 9 Ca 0.30 -1.13 -0.01 0.00 -1.18 0.00 0.00 61.69 59.67 1oww s THR 9 Cb -0.06 -3.23 0.20 0.00 1.34 0.00 0.00 72.50 70.75 1oww s THR 9 CO -0.09 -0.11 0.92 -0.70 -0.54 0.00 0.00 174.62 174.11 1oww s GLU 10 N -3.07 0.55 0.73 3.99 2.12 -1.24 -4.33 118.70 117.44 1oww s GLU 10 Ca 0.30 -0.46 -0.11 0.00 0.36 0.00 0.00 54.97 55.06 1oww s GLU 10 Cb -0.10 -0.01 0.04 0.00 0.26 0.00 0.00 34.13 34.32 1oww s GLU 10 CO 0.23 -0.70 1.10 0.95 -0.54 0.00 0.00 175.26 176.30 1oww s THR 11 N 1.19 2.93 -0.34 -1.70 -4.23 -1.26 -4.88 115.64 107.35 1oww s THR 11 Ca 0.23 0.24 -0.27 0.00 -1.18 0.00 0.00 61.69 60.71 1oww s THR 11 Cb 0.05 -3.29 -0.05 0.00 1.34 0.00 0.00 72.50 70.55 1oww s THR 11 CO -0.09 -0.37 2.24 -2.84 -0.54 0.00 0.00 174.62 173.02 1oww s PRO 12 N -5.40 2.75 0.00 3.99 0.02 -1.26 -4.81 135.00 130.30 1oww s PRO 12 Ca 0.59 1.71 0.00 0.00 0.02 0.00 0.00 61.00 63.32 1oww s PRO 12 Cb -0.11 -4.44 0.00 0.00 0.02 0.00 0.00 34.50 29.97 1oww s PRO 12 CO 0.50 -2.53 0.00 0.43 -0.33 0.00 0.00 177.00 175.06 1oww n SER 13 N 13.15 0.00 -4.87 2.53 7.64 -1.26 -5.16 113.62 125.64 1oww n SER 13 Ca 0.31 -0.39 -0.30 0.00 1.01 0.00 0.00 58.87 59.50 1oww n SER 13 Cb 0.49 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.68 1oww n SER 13 CO 0.00 0.00 0.00 -1.10 -3.01 0.00 0.00 175.04 170.93 1oww s GLN 14 N -0.18 3.71 0.00 1.43 -0.21 -1.26 -4.98 119.66 118.17 1oww s GLN 14 Ca 0.00 0.59 0.29 0.00 0.02 0.00 0.00 55.36 56.26 1oww s GLN 14 Cb 0.00 -2.25 1.36 0.00 1.00 0.00 0.00 33.01 33.13 1oww s GLN 14 CO 0.00 -0.27 1.95 -0.35 -2.12 0.00 0.00 175.29 174.50 1oww n PRO 15 N -1.99 0.50 0.05 2.91 -0.04 -1.26 -2.48 135.00 132.70 1oww n PRO 15 Ca 0.04 -0.09 0.12 0.00 -0.04 0.00 0.00 63.50 63.52 1oww n PRO 15 Cb 0.54 -1.50 0.08 0.00 -0.04 0.00 0.00 33.50 32.59 1oww n PRO 15 CO 0.00 0.00 0.00 0.27 -0.04 0.00 0.00 175.50 175.73 1oww n ASN 16 N -1.17 0.66 -4.85 3.54 6.94 -1.26 -4.27 115.26 114.85 1oww n ASN 16 Ca 0.14 0.00 -0.31 0.00 -0.02 0.00 0.00 54.58 54.39 1oww n ASN 16 Cb 0.26 0.49 -0.05 0.00 -2.36 0.00 0.00 39.78 38.12 1oww n ASN 16 CO 0.00 0.00 0.00 -0.44 -1.03 0.00 0.00 177.26 175.79 1oww s SER 17 N -4.22 5.97 -0.33 0.53 0.01 -1.03 -1.78 113.70 112.84 1oww s SER 17 Ca 0.04 0.14 -0.02 0.00 1.31 0.00 0.00 55.95 57.42 1oww s SER 17 Cb 0.13 -1.74 0.12 0.00 0.21 0.00 0.00 66.02 64.75 1oww s SER 17 CO 0.77 0.17 0.17 -2.28 0.41 0.00 0.00 173.24 172.48 1oww s HIS 18 N -1.45 0.64 -0.68 2.43 2.46 -0.45 -4.68 115.29 113.55 1oww s HIS 18 Ca 0.32 -1.35 -0.27 0.00 0.47 0.00 0.00 55.06 54.23 1oww s HIS 18 Cb -0.13 -0.97 0.02 0.00 -0.13 0.00 0.00 32.58 31.37 1oww s HIS 18 CO 0.25 -0.83 1.36 -1.25 -2.47 0.00 0.00 174.74 171.80 1oww s PRO 19 N 1.49 3.17 0.36 2.88 0.04 -1.26 -1.77 135.00 139.90 1oww s PRO 19 Ca 0.14 0.02 -0.05 0.00 0.04 0.00 0.00 61.00 61.15 1oww s PRO 19 Cb -0.20 -4.18 -0.05 0.00 0.04 0.00 0.00 34.50 30.11 1oww s PRO 19 CO -0.15 -2.14 0.64 -1.50 0.04 0.00 0.00 177.00 173.88 1oww s ILE 20 N 6.12 4.97 0.01 0.56 2.07 -0.47 -3.73 121.20 130.74 1oww s ILE 20 Ca 0.42 0.09 0.00 0.00 -1.41 0.00 0.00 60.65 59.75 1oww s ILE 20 Cb -0.09 -3.78 -0.01 0.00 0.13 0.00 0.00 42.46 38.71 1oww s ILE 20 CO 0.18 -0.50 -0.02 -1.58 -1.91 0.00 0.00 174.94 171.11 1oww s GLN 21 N -3.98 0.22 0.13 3.50 0.74 -1.26 -2.28 119.66 116.73 1oww s GLN 21 Ca 0.45 -0.40 0.02 0.00 0.05 0.00 0.00 55.36 55.48 1oww s GLN 21 Cb -0.10 0.05 -0.04 0.00 1.10 0.00 0.00 33.01 34.01 1oww s GLN 21 CO 0.34 -0.03 -0.04 1.67 -0.55 0.00 0.00 175.29 176.68 1oww s TRP 22 N -0.94 1.05 -0.06 1.67 -2.14 -0.72 -2.82 118.94 114.98 1oww s TRP 22 Ca -0.10 -0.94 0.01 0.00 2.66 0.00 0.00 56.10 57.73 1oww s TRP 22 Cb -0.06 -0.59 0.02 0.00 -3.10 0.00 0.00 33.47 29.73 1oww s TRP 22 CO -0.01 -0.15 -0.06 -0.80 -2.66 0.00 0.00 176.95 173.27 1oww s ASN 23 N -3.10 1.34 0.60 -2.66 -0.87 0.07 -4.70 114.94 105.61 1oww s ASN 23 Ca 0.17 -0.18 -0.10 0.00 -1.57 0.00 0.00 52.86 51.18 1oww s ASN 23 Cb 0.05 -0.58 -0.04 0.00 -0.02 0.00 0.00 41.25 40.66 1oww s ASN 23 CO -0.01 -0.05 0.99 0.00 -2.57 0.00 0.00 177.10 175.46 1oww s ALA 24 N 1.04 3.15 1.16 0.60 0.00 -1.26 -1.76 121.76 124.69 1oww s ALA 24 Ca -0.09 -0.16 -0.16 0.00 0.00 0.00 0.00 51.96 51.55 1oww s ALA 24 Cb -0.14 -3.00 0.27 0.00 0.00 0.00 0.00 23.12 20.24 1oww s ALA 24 CO -0.00 -0.63 1.07 -2.14 0.00 0.00 0.00 175.76 174.05 1oww s PRO 25 N -5.11 -0.89 -0.01 0.00 0.02 -1.26 -4.90 135.00 122.84 1oww s PRO 25 Ca 0.54 0.29 -0.19 0.00 0.02 0.00 0.00 61.00 61.66 1oww s PRO 25 Cb -0.11 -1.60 -0.33 0.00 0.02 0.00 0.00 34.50 32.47 1oww s PRO 25 CO 0.52 -3.57 0.93 0.37 -0.33 0.00 0.00 177.00 174.93 1oww h GLN 26 N -2.49 0.41 -7.05 5.54 4.15 -1.98 -3.46 115.11 110.23 1oww h GLN 26 Ca -0.51 -0.71 -0.52 0.00 0.77 0.00 0.00 58.65 57.68 1oww h GLN 26 Cb 1.32 0.26 0.09 0.00 0.21 0.00 0.00 27.48 29.37 1oww h GLN 26 CO 0.45 1.34 0.50 -2.14 -1.93 0.00 0.00 178.83 177.04 1oww s PRO 27 N -2.51 3.32 -1.02 -2.39 0.02 -1.26 -4.93 135.00 126.24 1oww s PRO 27 Ca -0.12 1.85 -0.02 0.00 0.02 0.00 0.00 61.00 62.74 1oww s PRO 27 Cb 0.02 -2.16 0.30 0.00 0.02 0.00 0.00 34.50 32.69 1oww s PRO 27 CO 0.88 -0.93 1.92 -1.13 -0.33 0.00 0.00 177.00 177.42 1oww n SER 28 N -1.07 7.44 -0.31 2.53 3.41 -1.26 -4.04 113.62 120.31 1oww n SER 28 Ca 0.11 -3.65 0.08 0.00 -0.26 0.00 0.00 58.87 55.15 1oww n SER 28 Cb 0.48 -1.17 -0.02 0.00 -0.26 0.00 0.00 64.21 63.24 1oww n SER 28 CO 0.00 0.00 0.00 1.57 -0.16 0.00 0.00 175.04 176.45 1oww n HIS 29 N 0.05 0.00 -4.25 7.33 -0.00 -1.26 -4.89 115.22 112.20 1oww n HIS 29 Ca 0.49 0.00 -0.34 0.00 -0.00 0.00 0.00 57.72 57.87 1oww n HIS 29 Cb 0.26 0.00 -0.11 0.00 -0.00 0.00 0.00 29.99 30.14 1oww n HIS 29 CO 0.00 0.00 0.00 0.42 -0.00 0.00 0.00 176.34 176.76 1oww s ILE 30 N -2.15 4.29 0.00 3.57 1.01 -1.26 -3.12 121.20 123.54 1oww s ILE 30 Ca 0.13 -0.22 0.00 0.00 0.00 0.00 0.00 60.65 60.56 1oww s ILE 30 Cb 0.14 -2.89 0.00 0.00 0.01 0.00 0.00 42.46 39.72 1oww s ILE 30 CO 0.50 0.50 0.00 -1.20 0.00 0.00 0.00 174.94 174.73 1oww n SER 31 N 3.35 0.00 -4.94 3.58 7.64 -0.20 -4.95 113.62 118.10 1oww n SER 31 Ca -0.17 0.00 -0.24 0.00 1.01 0.00 0.00 58.87 59.46 1oww n SER 31 Cb 0.53 0.00 0.04 0.00 -1.01 0.00 0.00 64.21 63.76 1oww n SER 31 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1oww s LYS 32 N 0.00 2.67 -0.02 1.43 1.02 -1.12 -3.77 119.74 119.96 1oww s LYS 32 Ca 0.00 -0.33 0.05 0.00 0.02 0.00 0.00 55.97 55.71 1oww s LYS 32 Cb 0.00 -2.35 -0.01 0.00 -0.52 0.00 0.00 37.83 34.95 1oww s LYS 32 CO 0.00 -0.77 -0.18 0.71 -0.92 0.00 0.00 175.35 174.19 1oww s TYR 33 N -2.93 1.64 -0.07 3.18 2.02 -0.97 -2.35 117.35 117.87 1oww s TYR 33 Ca 0.55 -0.34 0.03 0.00 -0.37 0.00 0.00 57.07 56.95 1oww s TYR 33 Cb -0.10 -1.06 -0.02 0.00 -0.40 0.00 0.00 41.96 40.37 1oww s TYR 33 CO 0.42 -0.05 -0.16 0.42 -1.57 0.00 0.00 175.55 174.62 1oww s ILE 34 N -0.35 2.90 -0.11 2.71 1.09 0.19 -1.07 121.20 126.56 1oww s ILE 34 Ca 0.05 -0.76 -0.01 0.00 -1.10 0.00 0.00 60.65 58.84 1oww s ILE 34 Cb -0.08 -2.15 -0.02 0.00 -1.06 0.00 0.00 42.46 39.15 1oww s ILE 34 CO -0.00 0.57 -0.09 -0.76 -0.10 0.00 0.00 174.94 174.56 1oww s LEU 35 N -0.33 3.01 0.13 2.97 1.43 -0.92 -1.12 118.68 123.86 1oww s LEU 35 Ca 0.03 -0.17 0.06 0.00 -1.03 0.00 0.00 54.13 53.02 1oww s LEU 35 Cb -0.13 -1.68 -0.04 0.00 0.03 0.00 0.00 46.19 44.38 1oww s LEU 35 CO 0.02 0.24 -0.15 0.00 0.23 0.00 0.00 176.35 176.70 1oww s ARG 36 N -0.06 1.06 -0.11 1.70 1.70 -0.29 -1.00 118.95 121.95 1oww s ARG 36 Ca -0.00 -1.27 -0.19 0.00 -0.47 0.00 0.00 55.73 53.80 1oww s ARG 36 Cb -0.14 -0.97 0.04 0.00 -0.57 0.00 0.00 34.95 33.32 1oww s ARG 36 CO 0.03 0.19 0.47 1.67 -1.08 0.00 0.00 175.30 176.58 1oww s TRP 37 N -2.15 -0.45 -0.05 5.89 -2.14 -0.86 -1.44 118.94 117.74 1oww s TRP 37 Ca 0.10 0.97 -0.03 0.00 2.66 0.00 0.00 56.10 59.81 1oww s TRP 37 Cb -0.05 0.20 0.03 0.00 -3.10 0.00 0.00 33.47 30.54 1oww s TRP 37 CO 0.03 -0.35 0.11 0.50 -2.66 0.00 0.00 176.95 174.58 1oww s ARG 38 N -0.44 0.08 -0.21 3.25 3.52 -0.64 -2.29 118.95 122.21 1oww s ARG 38 Ca -0.06 0.24 -0.29 0.00 -0.13 0.00 0.00 55.73 55.50 1oww s ARG 38 Cb -0.03 -0.10 -0.02 0.00 -1.56 0.00 0.00 34.95 33.24 1oww s ARG 38 CO 0.03 -0.10 1.45 -1.25 -0.81 0.00 0.00 175.30 174.62 1oww s PRO 39 N 0.71 3.97 -1.05 5.12 0.04 -1.26 -1.01 135.00 141.53 1oww s PRO 39 Ca -0.05 1.61 -0.24 0.00 0.04 0.00 0.00 61.00 62.36 1oww s PRO 39 Cb -0.07 -3.92 -0.07 0.00 0.04 0.00 0.00 34.50 30.47 1oww s PRO 39 CO -0.03 -1.06 1.94 0.21 0.04 0.00 0.00 177.00 178.10 1oww s LYS 40 N 4.19 2.54 0.08 4.56 2.36 -0.59 -3.77 119.74 129.11 1oww s LYS 40 Ca 0.64 -0.75 0.00 0.00 -2.55 0.00 0.00 55.97 53.31 1oww s LYS 40 Cb -0.23 -5.16 0.00 0.00 -1.05 0.00 0.00 37.83 31.39 1oww s LYS 40 CO 0.24 -3.68 0.00 0.09 1.55 0.00 0.00 175.35 173.56 1oww n ASN 41 N 14.14 -0.40 -4.95 1.43 4.13 -1.26 -4.82 115.26 123.53 1oww n ASN 41 Ca 0.43 0.15 -0.19 0.00 1.68 0.00 0.00 54.58 56.65 1oww n ASN 41 Cb 0.47 0.55 -0.01 0.00 -1.54 0.00 0.00 39.78 39.25 1oww n ASN 41 CO 0.00 0.00 0.00 -0.94 0.28 0.00 0.00 177.26 176.60 1oww s SER 42 N -3.09 5.35 -0.49 6.41 1.04 -1.25 -5.05 113.70 116.62 1oww s SER 42 Ca 0.00 -0.59 0.05 0.00 0.48 0.00 0.00 55.95 55.89 1oww s SER 42 Cb 0.00 -0.59 0.39 0.00 0.10 0.00 0.00 66.02 65.92 1oww s SER 42 CO 0.00 -0.73 1.06 1.33 0.98 0.00 0.00 173.24 175.89 1oww n VAL 43 N -1.72 2.63 0.00 5.02 0.24 -1.26 -4.81 118.33 118.44 1oww n VAL 43 Ca 0.06 -5.16 0.00 0.00 -2.04 0.00 0.00 64.34 57.20 1oww n VAL 43 Cb 0.60 -1.31 0.00 0.00 -1.47 0.00 0.00 33.84 31.66 1oww n VAL 43 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1oww n GLY 44 N -0.40 0.76 3.81 7.63 0.00 -1.26 -5.07 105.19 110.66 1oww n GLY 44 Ca 0.36 -0.27 -0.34 0.00 0.00 0.00 0.00 46.02 45.77 1oww n GLY 44 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1oww s ARG 45 N 4.15 4.31 0.23 1.61 3.52 -1.26 -5.06 118.95 126.45 1oww s ARG 45 Ca 0.00 1.19 -0.10 0.00 -0.13 0.00 0.00 55.73 56.69 1oww s ARG 45 Cb 0.00 -2.34 -0.01 0.00 -1.56 0.00 0.00 34.95 31.04 1oww s ARG 45 CO 0.00 0.04 0.38 1.67 -0.81 0.00 0.00 175.30 176.57 1oww s TRP 46 N -2.02 0.58 0.25 5.12 1.48 -1.26 -4.88 118.94 118.21 1oww s TRP 46 Ca 0.59 -0.90 0.09 0.00 -1.06 0.00 0.00 56.10 54.82 1oww s TRP 46 Cb -0.12 -0.02 -0.04 0.00 -1.16 0.00 0.00 33.47 32.13 1oww s TRP 46 CO 0.16 -0.89 0.01 0.15 -4.06 0.00 0.00 176.95 172.32 1oww s LYS 47 N -4.06 2.34 0.12 3.25 1.02 -0.97 -5.02 119.74 116.43 1oww s LYS 47 Ca 0.27 -1.35 -0.14 0.00 0.02 0.00 0.00 55.97 54.78 1oww s LYS 47 Cb 0.02 -2.21 0.02 0.00 -0.52 0.00 0.00 37.83 35.13 1oww s LYS 47 CO 0.10 0.38 0.35 -1.83 -0.92 0.00 0.00 175.35 173.42 1oww s GLU 48 N -3.55 1.04 0.13 1.68 -1.05 -1.26 -2.03 118.70 113.65 1oww s GLU 48 Ca 0.31 -0.81 0.00 0.00 -0.15 0.00 0.00 54.97 54.32 1oww s GLU 48 Cb -0.07 0.43 -0.04 0.00 -0.44 0.00 0.00 34.13 34.01 1oww s GLU 48 CO 0.20 -0.39 0.01 0.00 0.95 0.00 0.00 175.26 176.03 1oww s ALA 49 N -3.83 1.04 -0.14 -0.84 0.00 -0.17 -5.00 121.76 112.82 1oww s ALA 49 Ca 0.05 -1.48 0.03 0.00 0.00 0.00 0.00 51.96 50.56 1oww s ALA 49 Cb 0.03 0.58 0.01 0.00 0.00 0.00 0.00 23.12 23.74 1oww s ALA 49 CO -0.10 -0.37 -0.22 0.99 0.00 0.00 0.00 175.76 176.06 1oww s THR 50 N -3.82 2.02 -0.08 0.00 2.01 -1.26 -2.16 115.64 112.35 1oww s THR 50 Ca 0.21 -0.96 0.02 0.00 0.31 0.00 0.00 61.69 61.27 1oww s THR 50 Cb 0.07 -1.78 -0.02 0.00 0.01 0.00 0.00 72.50 70.77 1oww s THR 50 CO 0.00 0.54 -0.14 -0.63 -0.69 0.00 0.00 174.62 173.71 1oww s ILE 51 N 0.81 3.06 0.96 1.82 1.09 -0.23 -5.01 121.20 123.69 1oww s ILE 51 Ca -0.07 -0.70 -0.11 0.00 -1.10 0.00 0.00 60.65 58.66 1oww s ILE 51 Cb -0.16 -2.23 0.17 0.00 -1.06 0.00 0.00 42.46 39.18 1oww s ILE 51 CO -0.01 0.57 1.10 -2.84 -0.10 0.00 0.00 174.94 173.65 1oww s PRO 52 N -0.35 0.72 0.41 2.79 0.02 -1.26 -2.28 135.00 135.05 1oww s PRO 52 Ca 0.04 1.13 0.27 0.00 0.02 0.00 0.00 61.00 62.45 1oww s PRO 52 Cb -0.12 -1.72 0.78 0.00 0.02 0.00 0.00 34.50 33.45 1oww s PRO 52 CO 0.02 -2.70 1.75 0.78 -0.33 0.00 0.00 177.00 176.53 1oww h GLY 53 N -1.90 0.00 1.67 0.52 0.00 -1.91 -3.09 103.07 98.37 1oww h GLY 53 Ca -0.50 0.00 -0.12 0.00 0.00 0.00 0.00 47.33 46.71 1oww h GLY 53 CO 0.48 0.00 -0.79 1.12 0.00 0.00 0.00 176.54 177.35 1oww h HIS 54 N 0.00 0.00 -3.34 5.60 2.07 -1.92 -3.44 115.15 114.12 1oww h HIS 54 Ca 0.00 0.00 -0.57 0.00 -2.85 0.00 0.00 60.37 56.95 1oww h HIS 54 Cb 0.75 0.00 -0.06 0.00 2.57 0.00 0.00 27.41 30.67 1oww h HIS 54 CO 0.00 0.52 0.01 -0.51 -3.07 0.00 0.00 177.93 174.87 1oww s LEU 55 N -6.23 4.34 0.00 6.12 1.43 -1.17 -4.94 118.68 118.23 1oww s LEU 55 Ca 0.02 1.10 0.07 0.00 -1.03 0.00 0.00 54.13 54.29 1oww s LEU 55 Cb 0.08 -2.95 0.19 0.00 0.03 0.00 0.00 46.19 43.54 1oww s LEU 55 CO 0.77 -0.02 1.12 -0.46 0.23 0.00 0.00 176.35 177.99 1oww n ASN 56 N 3.42 2.51 -3.87 2.29 6.94 -1.26 -4.77 115.26 120.52 1oww n ASN 56 Ca -0.04 -1.92 -0.09 0.00 -0.02 0.00 0.00 54.58 52.50 1oww n ASN 56 Cb 0.51 -0.14 -0.08 0.00 -2.36 0.00 0.00 39.78 37.72 1oww n ASN 56 CO 0.00 0.00 0.00 -0.94 -1.03 0.00 0.00 177.26 175.29 1oww s SER 57 N -0.96 0.11 -0.01 0.53 1.04 -1.26 -1.76 113.70 111.39 1oww s SER 57 Ca 0.15 -0.55 -0.21 0.00 0.48 0.00 0.00 55.95 55.82 1oww s SER 57 Cb 0.08 0.31 0.04 0.00 0.10 0.00 0.00 66.02 66.55 1oww s SER 57 CO 0.11 -0.65 0.46 -0.47 0.98 0.00 0.00 173.24 173.67 1oww s TYR 58 N -3.30 -0.37 -0.30 5.02 5.04 -0.97 -5.02 117.35 117.45 1oww s TYR 58 Ca 0.01 0.55 -0.07 0.00 -2.44 0.00 0.00 57.07 55.12 1oww s TYR 58 Cb 0.02 0.24 0.01 0.00 0.35 0.00 0.00 41.96 42.59 1oww s TYR 58 CO -0.08 -0.52 0.08 0.99 -1.34 0.00 0.00 175.55 174.69 1oww s THR 59 N -1.59 3.92 -0.58 4.34 2.01 -1.26 -1.36 115.64 121.11 1oww s THR 59 Ca -0.11 -0.77 -0.20 0.00 0.31 0.00 0.00 61.69 60.92 1oww s THR 59 Cb -0.02 -3.05 0.07 0.00 0.01 0.00 0.00 72.50 69.51 1oww s THR 59 CO 0.04 0.04 0.77 -0.63 -0.69 0.00 0.00 174.62 174.15 1oww s ILE 60 N 1.48 4.66 0.29 1.82 1.01 -0.73 -4.90 121.20 124.83 1oww s ILE 60 Ca 0.02 -0.54 0.07 0.00 0.00 0.00 0.00 60.65 60.20 1oww s ILE 60 Cb -0.18 -4.49 -0.03 0.00 0.01 0.00 0.00 42.46 37.77 1oww s ILE 60 CO 0.02 -1.12 0.23 -0.54 0.00 0.00 0.00 174.94 173.54 1oww s LYS 61 N 3.16 2.79 -0.00 2.79 1.02 -1.26 -1.34 119.74 126.90 1oww s LYS 61 Ca 0.17 -1.19 -0.00 0.00 0.02 0.00 0.00 55.97 54.98 1oww s LYS 61 Cb -0.20 -2.50 -0.00 0.00 -0.52 0.00 0.00 37.83 34.62 1oww s LYS 61 CO 0.10 0.26 0.00 0.41 -0.92 0.00 0.00 175.35 175.21 1oww n GLY 62 N -1.25 0.56 3.71 -3.33 0.00 -1.07 -4.99 105.19 98.81 1oww n GLY 62 Ca -0.05 -0.43 -0.29 0.00 0.00 0.00 0.00 46.02 45.25 1oww n GLY 62 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1oww s LEU 63 N -2.27 2.74 0.05 0.99 1.43 -0.73 -5.08 118.68 115.80 1oww s LEU 63 Ca 0.00 -1.39 -0.04 0.00 -1.03 0.00 0.00 54.13 51.67 1oww s LEU 63 Cb -0.00 -0.97 -0.05 0.00 0.03 0.00 0.00 46.19 45.20 1oww s LEU 63 CO 0.00 -0.63 0.26 -0.54 0.23 0.00 0.00 176.35 175.67 1oww s LYS 64 N -3.84 3.53 0.66 1.70 1.02 -1.26 -4.60 119.74 116.95 1oww s LYS 64 Ca 0.27 -0.21 -0.11 0.00 0.02 0.00 0.00 55.97 55.94 1oww s LYS 64 Cb 0.05 -3.03 -0.01 0.00 -0.52 0.00 0.00 37.83 34.33 1oww s LYS 64 CO 0.15 0.61 1.05 -1.25 -0.92 0.00 0.00 175.35 174.98 1oww s PRO 65 N -2.16 3.24 -1.75 -1.68 0.04 -1.26 -4.40 135.00 127.03 1oww s PRO 65 Ca 0.32 0.75 -0.00 0.00 0.04 0.00 0.00 61.00 62.10 1oww s PRO 65 Cb -0.13 -2.04 0.00 0.00 0.04 0.00 0.00 34.50 32.37 1oww s PRO 65 CO 0.21 -0.83 0.04 0.41 0.04 0.00 0.00 177.00 176.88 1oww n GLY 66 N -2.58 -0.50 3.26 0.56 0.00 -0.87 -4.93 105.19 100.13 1oww n GLY 66 Ca 0.07 0.01 -0.19 0.00 0.00 0.00 0.00 46.02 45.91 1oww n GLY 66 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1oww s VAL 67 N -3.04 1.43 -0.10 1.61 0.11 -0.81 -4.97 120.40 114.63 1oww s VAL 67 Ca 0.02 -1.75 -0.12 0.00 -2.93 0.00 0.00 61.98 57.20 1oww s VAL 67 Cb -0.01 -1.59 -0.05 0.00 -1.53 0.00 0.00 36.38 33.20 1oww s VAL 67 CO 0.02 -0.39 0.28 0.54 -3.33 0.00 0.00 175.10 172.23 1oww s VAL 68 N -2.10 5.28 0.07 2.04 0.11 -1.26 -1.99 120.40 122.55 1oww s VAL 68 Ca 0.10 0.53 0.07 0.00 -2.93 0.00 0.00 61.98 59.74 1oww s VAL 68 Cb -0.05 -3.59 -0.04 0.00 -1.53 0.00 0.00 36.38 31.18 1oww s VAL 68 CO 0.04 0.51 -0.13 -0.31 -3.33 0.00 0.00 175.10 171.88 1oww s TYR 69 N -0.40 2.69 -0.09 1.54 1.51 -0.54 -1.55 117.35 120.52 1oww s TYR 69 Ca 0.18 -0.18 -0.13 0.00 -1.01 0.00 0.00 57.07 55.94 1oww s TYR 69 Cb -0.14 -1.46 -0.05 0.00 -0.11 0.00 0.00 41.96 40.20 1oww s TYR 69 CO 0.06 0.36 0.30 -1.83 -1.11 0.00 0.00 175.55 173.34 1oww s GLU 70 N -1.82 3.92 0.04 -0.62 -1.05 -0.18 -1.73 118.70 117.25 1oww s GLU 70 Ca 0.18 0.17 0.04 0.00 -0.15 0.00 0.00 54.97 55.21 1oww s GLU 70 Cb -0.11 -3.28 -0.02 0.00 -0.44 0.00 0.00 34.13 30.28 1oww s GLU 70 CO 0.10 0.55 -0.11 0.20 0.95 0.00 0.00 175.26 176.95 1oww s GLY 71 N -0.52 0.64 -0.02 -3.83 0.00 -0.86 -1.63 107.32 101.10 1oww s GLY 71 Ca 0.19 -0.73 0.01 0.00 0.00 0.00 0.00 44.72 44.19 1oww s GLY 71 CO 0.08 -0.73 -0.02 1.20 0.00 0.00 0.00 173.10 173.62 1oww s GLN 72 N -1.15 0.42 -0.41 2.90 -0.21 -0.52 -1.92 119.66 118.76 1oww s GLN 72 Ca -0.02 -0.04 -0.03 0.00 0.02 0.00 0.00 55.36 55.29 1oww s GLN 72 Cb -0.08 -0.50 0.11 0.00 1.00 0.00 0.00 33.01 33.55 1oww s GLN 72 CO 0.01 -0.04 0.21 -1.17 -2.12 0.00 0.00 175.29 172.18 1oww s LEU 73 N 0.59 5.28 -0.16 2.90 2.96 -0.61 -1.13 118.68 128.51 1oww s LEU 73 Ca -0.06 -2.02 -0.15 0.00 -0.22 0.00 0.00 54.13 51.68 1oww s LEU 73 Cb -0.10 -1.84 -0.04 0.00 0.50 0.00 0.00 46.19 44.71 1oww s LEU 73 CO -0.01 -0.55 0.35 -0.63 -1.32 0.00 0.00 176.35 174.19 1oww s ILE 74 N 1.16 5.26 -0.27 6.68 1.01 -0.27 -1.72 121.20 133.05 1oww s ILE 74 Ca 0.08 0.67 -0.03 0.00 0.00 0.00 0.00 60.65 61.37 1oww s ILE 74 Cb -0.23 -3.69 0.03 0.00 0.01 0.00 0.00 42.46 38.58 1oww s ILE 74 CO -0.04 0.35 -0.01 -0.44 0.00 0.00 0.00 174.94 174.80 1oww s SER 75 N 0.60 4.64 0.12 3.58 0.01 -0.32 -0.64 113.70 121.70 1oww s SER 75 Ca 0.19 -0.94 -0.17 0.00 1.31 0.00 0.00 55.95 56.35 1oww s SER 75 Cb -0.14 -1.73 -0.07 0.00 0.21 0.00 0.00 66.02 64.30 1oww s SER 75 CO 0.06 -0.18 0.58 -0.63 0.41 0.00 0.00 173.24 173.48 1oww s ILE 76 N 1.35 4.78 0.42 1.44 -1.09 -0.99 -1.05 121.20 126.06 1oww s ILE 76 Ca -0.01 1.05 -0.00 0.00 -2.23 0.00 0.00 60.65 59.46 1oww s ILE 76 Cb -0.18 -3.82 0.08 0.00 -1.58 0.00 0.00 42.46 36.97 1oww s ILE 76 CO -0.02 0.38 0.58 0.00 -1.23 0.00 0.00 174.94 174.64 1oww n GLN 77 N 1.19 0.20 -2.16 2.79 6.02 -0.86 -1.03 117.38 123.53 1oww n GLN 77 Ca -0.07 -1.58 -0.37 0.00 -0.01 0.00 0.00 57.00 54.97 1oww n GLN 77 Cb 0.51 -0.38 -0.03 0.00 1.02 0.00 0.00 30.24 31.36 1oww n GLN 77 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 177.06 177.09 1oww n GLN 78 N -2.07 2.34 -1.75 -1.09 6.02 -1.18 -4.14 117.38 115.51 1oww n GLN 78 Ca 0.10 -2.75 -0.21 0.00 -0.01 0.00 0.00 57.00 54.13 1oww n GLN 78 Cb 0.34 -3.52 -0.08 0.00 1.02 0.00 0.00 30.24 28.00 1oww n GLN 78 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 1oww n TYR 79 N 10.64 -0.18 0.00 1.08 4.01 -1.26 -4.88 117.16 126.57 1oww n TYR 79 Ca 0.48 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 58.22 1oww n TYR 79 Cb 0.45 -3.58 0.00 0.00 -0.31 0.00 0.00 39.34 35.90 1oww n TYR 79 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1oww n GLY 80 N -0.51 1.71 0.62 2.72 0.00 -1.26 -5.14 105.19 103.33 1oww n GLY 80 Ca -0.22 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.76 1oww n GLY 80 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 1oww n HIS 81 N 0.00 -3.93 -3.85 1.61 -0.00 -1.26 -4.85 115.22 102.94 1oww n HIS 81 Ca 0.00 -0.20 -0.12 0.00 -0.00 0.00 0.00 57.72 57.41 1oww n HIS 81 Cb 0.00 -0.16 -0.11 0.00 -0.00 0.00 0.00 29.99 29.72 1oww n HIS 81 CO 0.00 0.00 0.00 1.14 -0.00 0.00 0.00 176.34 177.48 1oww s GLN 82 N -3.39 0.38 0.19 1.57 -2.07 -1.26 -2.03 119.66 113.04 1oww s GLN 82 Ca 0.12 -0.18 0.05 0.00 -1.82 0.00 0.00 55.36 53.53 1oww s GLN 82 Cb -0.00 0.16 -0.04 0.00 -1.09 0.00 0.00 33.01 32.04 1oww s GLN 82 CO 0.08 -0.08 0.17 -1.21 -1.32 0.00 0.00 175.29 172.93 1oww s GLU 83 N -0.87 2.96 -0.03 9.60 0.41 -0.21 -4.97 118.70 125.57 1oww s GLU 83 Ca -0.10 -0.89 0.03 0.00 -0.41 0.00 0.00 54.97 53.61 1oww s GLU 83 Cb -0.05 -2.65 0.00 0.00 -1.78 0.00 0.00 34.13 29.64 1oww s GLU 83 CO 0.01 0.47 -0.13 0.54 -0.49 0.00 0.00 175.26 175.66 1oww s VAL 84 N -1.84 1.07 -0.08 2.63 0.11 -1.26 -1.17 120.40 119.85 1oww s VAL 84 Ca 0.32 -0.52 0.04 0.00 -2.93 0.00 0.00 61.98 58.89 1oww s VAL 84 Cb -0.10 -0.93 -0.01 0.00 -1.53 0.00 0.00 36.38 33.82 1oww s VAL 84 CO 0.24 0.32 -0.22 -0.89 -3.33 0.00 0.00 175.10 171.22 1oww s THR 85 N 0.11 2.29 0.06 5.04 2.01 -0.70 -4.58 115.64 119.87 1oww s THR 85 Ca -0.03 -0.96 0.06 0.00 0.31 0.00 0.00 61.69 61.06 1oww s THR 85 Cb -0.10 -1.87 -0.03 0.00 0.01 0.00 0.00 72.50 70.52 1oww s THR 85 CO 0.01 0.56 -0.16 -0.13 -0.69 0.00 0.00 174.62 174.22 1oww s ARG 86 N 0.01 0.95 0.15 4.92 0.52 -1.26 -1.57 118.95 122.67 1oww s ARG 86 Ca -0.08 -0.90 -0.12 0.00 -0.52 0.00 0.00 55.73 54.11 1oww s ARG 86 Cb -0.15 -1.01 0.04 0.00 0.52 0.00 0.00 34.95 34.36 1oww s ARG 86 CO 0.05 0.24 0.60 1.97 0.02 0.00 0.00 175.30 178.18 1oww n PHE 87 N 1.55 -1.29 -4.16 -0.53 1.16 -0.81 -5.02 117.46 108.37 1oww n PHE 87 Ca -0.19 -0.89 -0.13 0.00 -1.87 0.00 0.00 57.45 54.37 1oww n PHE 87 Cb 0.54 0.44 -0.11 0.00 -1.61 0.00 0.00 39.48 38.74 1oww n PHE 87 CO 0.00 0.00 0.00 0.16 -1.87 0.00 0.00 176.76 175.05 1oww s ASP 88 N -2.44 1.25 0.15 5.98 -4.77 -1.26 -2.02 116.67 113.55 1oww s ASP 88 Ca 0.13 -0.86 -0.00 0.00 -3.30 0.00 0.00 52.55 48.52 1oww s ASP 88 Cb -0.02 0.05 -0.04 0.00 -1.09 0.00 0.00 42.92 41.81 1oww s ASP 88 CO 0.05 -0.34 0.04 0.72 0.70 0.00 0.00 175.17 176.33 1oww s PHE 89 N -2.82 1.00 0.04 2.11 -0.71 -0.71 -4.88 117.98 112.01 1oww s PHE 89 Ca 0.06 -1.16 0.09 0.00 -1.04 0.00 0.00 56.93 54.88 1oww s PHE 89 Cb -0.00 -0.56 -0.03 0.00 -1.21 0.00 0.00 43.02 41.22 1oww s PHE 89 CO -0.02 -0.41 -0.26 0.95 -1.34 0.00 0.00 175.22 174.14 1oww s THR 90 N -3.91 2.19 -0.11 -4.49 -4.23 -1.26 -1.47 115.64 102.35 1oww s THR 90 Ca 0.24 -1.34 -0.02 0.00 -1.18 0.00 0.00 61.69 59.39 1oww s THR 90 Cb 0.07 -1.84 -0.03 0.00 1.34 0.00 0.00 72.50 72.04 1oww s THR 90 CO 0.03 0.39 -0.04 0.42 -0.54 0.00 0.00 174.62 174.88 1oww s THR 91 N -0.79 3.93 0.02 3.99 -4.23 -0.84 -4.99 115.64 112.72 1oww s THR 91 Ca 0.12 -0.37 0.00 0.00 -1.18 0.00 0.00 61.69 60.26 1oww s THR 91 Cb -0.10 -2.67 -0.02 0.00 1.34 0.00 0.00 72.50 71.05 1oww s THR 91 CO 0.02 0.55 -0.03 0.28 -0.54 0.00 0.00 174.62 174.90 1oww s THR 92 N -0.25 0.13 0.00 3.99 -1.32 -1.26 -1.93 115.64 115.00 1oww s THR 92 Ca 0.04 -0.88 0.00 0.00 -1.21 0.00 0.00 61.69 59.65 1oww s THR 92 Cb -0.13 -0.27 0.00 0.00 -1.51 0.00 0.00 72.50 70.59 1oww s THR 92 CO 0.02 -0.47 0.33 -0.24 -2.21 0.00 0.00 174.62 172.06