#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 -0.27 3.77 0.46 0.00 -1.26 -4.92 105.19 102.97 1oww n GLY 2 Ca 0.00 -1.51 -0.41 0.00 0.00 0.00 0.00 46.02 44.10 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 0.00 4.15 0.68 1.61 0.02 -1.26 -4.92 135.00 135.28 1oww s PRO 3 Ca 0.00 2.51 -0.11 0.00 0.02 0.00 0.00 61.00 63.42 1oww s PRO 3 Cb 0.00 -3.00 -0.00 0.00 0.02 0.00 0.00 34.50 31.52 1oww s PRO 3 CO 0.00 -0.51 1.06 0.08 -0.33 0.00 0.00 177.00 177.30 1oww s VAL 4 N -0.80 4.09 -0.43 3.83 1.01 -1.26 -5.04 120.40 121.80 1oww s VAL 4 Ca 0.55 0.68 -0.05 0.00 0.00 0.00 0.00 61.98 63.16 1oww s VAL 4 Cb -0.46 -3.55 0.11 0.00 0.00 0.00 0.00 36.38 32.48 1oww s VAL 4 CO 0.57 -0.89 0.25 -1.61 0.00 0.00 0.00 175.10 173.42 1oww s GLU 5 N -5.16 2.19 -0.00 2.72 0.41 -1.26 -4.92 118.70 112.68 1oww s GLU 5 Ca 0.57 -1.78 0.08 0.00 -0.41 0.00 0.00 54.97 53.44 1oww s GLU 5 Cb -0.12 -3.69 -0.02 0.00 -1.78 0.00 0.00 34.13 28.51 1oww s GLU 5 CO 0.54 -1.10 -0.25 0.54 -0.49 0.00 0.00 175.26 174.50 1oww s VAL 6 N 1.23 1.99 0.29 2.63 0.11 -1.26 -1.05 120.40 124.33 1oww s VAL 6 Ca 0.07 -1.14 -0.12 0.00 -2.93 0.00 0.00 61.98 57.85 1oww s VAL 6 Cb -0.24 -1.66 0.01 0.00 -1.53 0.00 0.00 36.38 32.96 1oww s VAL 6 CO -0.03 0.50 0.55 0.72 -3.33 0.00 0.00 175.10 173.51 1oww s PHE 7 N -0.64 0.38 -0.10 1.54 -0.71 -0.79 -5.01 117.98 112.64 1oww s PHE 7 Ca 0.10 -0.77 -0.07 0.00 -1.04 0.00 0.00 56.93 55.14 1oww s PHE 7 Cb -0.10 0.30 0.03 0.00 -1.21 0.00 0.00 43.02 42.04 1oww s PHE 7 CO -0.00 -1.13 0.25 -1.50 -1.34 0.00 0.00 175.22 171.50 1oww s ILE 8 N -3.62 -0.01 -0.16 -4.49 2.07 -1.26 -2.30 121.20 111.43 1oww s ILE 8 Ca 0.21 0.05 -0.14 0.00 -1.41 0.00 0.00 60.65 59.37 1oww s ILE 8 Cb -0.02 -0.36 0.04 0.00 0.13 0.00 0.00 42.46 42.25 1oww s ILE 8 CO 0.11 0.02 0.41 -0.89 -1.91 0.00 0.00 174.94 172.68 1oww s THR 9 N 0.55 -0.00 -0.65 4.00 2.01 -1.26 -5.00 115.64 115.29 1oww s THR 9 Ca -0.03 0.00 -0.03 0.00 0.31 0.00 0.00 61.69 61.93 1oww s THR 9 Cb -0.05 -0.58 -0.04 0.00 0.01 0.00 0.00 72.50 71.84 1oww s THR 9 CO -0.03 0.00 0.57 1.21 -0.69 0.00 0.00 174.62 175.68 1oww n GLU 10 N 2.90 -1.55 -3.02 4.92 2.13 -1.26 -5.00 120.64 119.77 1oww n GLU 10 Ca -0.13 0.54 -0.40 0.00 0.66 0.00 0.00 57.16 57.83 1oww n GLU 10 Cb 0.57 -4.20 -0.05 0.00 0.27 0.00 0.00 31.44 28.02 1oww n GLU 10 CO 0.00 0.00 0.00 0.99 -0.41 0.00 0.00 177.13 177.71 1oww s THR 11 N -3.24 4.64 0.00 6.31 2.01 -1.26 -4.97 115.64 119.13 1oww s THR 11 Ca 0.27 1.60 -0.03 0.00 0.31 0.00 0.00 61.69 63.84 1oww s THR 11 Cb -0.03 -4.10 -0.12 0.00 0.01 0.00 0.00 72.50 68.26 1oww s THR 11 CO 0.46 0.43 2.39 -2.65 -0.69 0.00 0.00 174.62 174.55 1oww n PRO 12 N 2.39 1.25 -2.98 4.92 -0.02 -1.26 -4.80 135.00 134.50 1oww n PRO 12 Ca -0.04 -0.45 -0.01 0.00 -2.02 0.00 0.00 63.50 60.98 1oww n PRO 12 Cb 0.50 -1.55 -0.01 0.00 -0.02 0.00 0.00 33.50 32.42 1oww n PRO 12 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1oww n SER 13 N 2.16 -6.21 -3.66 2.55 7.64 -1.26 -5.05 113.62 109.80 1oww n SER 13 Ca 0.19 0.91 -0.27 0.00 1.01 0.00 0.00 58.87 60.71 1oww n SER 13 Cb 0.59 -2.84 -0.17 0.00 -1.01 0.00 0.00 64.21 60.79 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 -0.77 0.33 0.00 1.43 -0.21 -1.04 -5.00 119.66 114.39 1oww s GLN 14 Ca -0.05 -0.30 0.17 0.00 0.02 0.00 0.00 55.36 55.21 1oww s GLN 14 Cb 0.00 -1.88 0.72 0.00 1.00 0.00 0.00 33.01 32.85 1oww s GLN 14 CO 0.27 -0.71 1.50 -0.35 -2.12 0.00 0.00 175.29 173.89 1oww n PRO 15 N 5.17 1.46 -0.02 2.91 -0.04 -1.18 -3.78 135.00 139.51 1oww n PRO 15 Ca -0.07 -0.70 -0.03 0.00 -0.04 0.00 0.00 63.50 62.66 1oww n PRO 15 Cb 0.47 -1.31 -0.02 0.00 -0.04 0.00 0.00 33.50 32.60 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 -0.05 3.83 -4.20 3.54 6.94 -1.26 -3.69 115.26 120.38 1oww n ASN 16 Ca 0.13 -0.01 -0.18 0.00 -0.02 0.00 0.00 54.58 54.50 1oww n ASN 16 Cb 0.22 0.20 -0.12 0.00 -2.36 0.00 0.00 39.78 37.72 1oww n ASN 16 CO 0.00 0.00 0.00 -0.94 -1.03 0.00 0.00 177.26 175.29 1oww s SER 17 N -4.04 1.80 -0.30 0.53 1.04 -1.25 -1.40 113.70 110.09 1oww s SER 17 Ca -0.04 -0.70 -0.02 0.00 0.48 0.00 0.00 55.95 55.67 1oww s SER 17 Cb 0.01 -0.05 0.12 0.00 0.10 0.00 0.00 66.02 66.20 1oww s SER 17 CO 0.12 -0.11 0.20 -1.00 0.98 0.00 0.00 173.24 173.44 1oww s HIS 18 N -1.65 0.04 -0.37 5.02 3.76 -0.48 -4.53 115.29 117.08 1oww s HIS 18 Ca 0.02 -0.67 -0.29 0.00 -0.15 0.00 0.00 55.06 53.97 1oww s HIS 18 Cb -0.08 -0.72 0.02 0.00 1.11 0.00 0.00 32.58 32.91 1oww s HIS 18 CO 0.02 -0.87 1.15 -1.25 -0.85 0.00 0.00 174.74 172.94 1oww s PRO 19 N 2.10 3.92 0.47 8.40 0.04 -1.26 -2.23 135.00 146.44 1oww s PRO 19 Ca 0.10 0.95 0.01 0.00 0.04 0.00 0.00 61.00 62.10 1oww s PRO 19 Cb -0.16 -3.82 0.01 0.00 0.04 0.00 0.00 34.50 30.57 1oww s PRO 19 CO -0.32 -1.11 0.69 0.96 0.04 0.00 0.00 177.00 177.26 1oww s ILE 20 N 4.08 3.53 0.03 0.56 -4.36 -1.01 -4.80 121.20 119.22 1oww s ILE 20 Ca 0.49 -0.60 0.00 0.00 -0.26 0.00 0.00 60.65 60.27 1oww s ILE 20 Cb -0.11 -3.30 -0.02 0.00 1.25 0.00 0.00 42.46 40.27 1oww s ILE 20 CO 0.22 -0.20 -0.03 -1.10 0.24 0.00 0.00 174.94 174.07 1oww s GLN 21 N -4.59 0.37 0.08 0.37 1.11 -0.97 -1.50 119.66 114.52 1oww s GLN 21 Ca 0.51 -0.71 0.02 0.00 0.01 0.00 0.00 55.36 55.19 1oww s GLN 21 Cb -0.10 0.09 -0.04 0.00 -1.01 0.00 0.00 33.01 31.96 1oww s GLN 21 CO 0.37 -0.05 -0.07 1.67 0.01 0.00 0.00 175.29 177.23 1oww s TRP 22 N -1.81 0.78 0.37 0.91 -2.14 -0.75 -1.89 118.94 114.41 1oww s TRP 22 Ca -0.12 -0.79 0.04 0.00 2.66 0.00 0.00 56.10 57.88 1oww s TRP 22 Cb -0.07 -0.46 0.07 0.00 -3.10 0.00 0.00 33.47 29.90 1oww s TRP 22 CO -0.02 -0.15 0.51 0.09 -2.66 0.00 0.00 176.95 174.72 1oww n ASN 23 N 0.47 1.09 -3.51 -2.66 3.02 -0.21 -4.72 115.26 108.74 1oww n ASN 23 Ca -0.16 -1.82 -0.09 0.00 -0.03 0.00 0.00 54.58 52.48 1oww n ASN 23 Cb 0.59 -0.30 -0.01 0.00 -0.61 0.00 0.00 39.78 39.45 1oww n ASN 23 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1oww s ALA 24 N -2.62 -0.72 0.93 5.41 0.00 -1.26 -4.42 121.76 119.08 1oww s ALA 24 Ca 0.37 -0.66 -0.11 0.00 0.00 0.00 0.00 51.96 51.56 1oww s ALA 24 Cb -0.03 0.85 0.15 0.00 0.00 0.00 0.00 23.12 24.10 1oww s ALA 24 CO 0.24 -0.97 1.11 -2.14 0.00 0.00 0.00 175.76 173.99 1oww s PRO 25 N -3.30 0.95 -0.10 0.00 0.02 -1.26 -5.01 135.00 126.29 1oww s PRO 25 Ca 0.16 1.23 -0.01 0.00 0.02 0.00 0.00 61.00 62.40 1oww s PRO 25 Cb -0.04 -1.74 -0.00 0.00 0.02 0.00 0.00 34.50 32.73 1oww s PRO 25 CO 0.10 -2.57 -0.02 0.37 -0.33 0.00 0.00 177.00 174.54 1oww h GLN 26 N -1.81 0.00 -7.58 5.54 -0.00 -2.02 -3.47 115.11 105.77 1oww h GLN 26 Ca -0.48 0.00 -0.44 0.00 -0.00 0.00 0.00 58.65 57.73 1oww h GLN 26 Cb 1.28 0.00 0.15 0.00 0.00 0.00 0.00 27.48 28.91 1oww h GLN 26 CO 0.47 0.00 0.30 -1.25 0.00 0.00 0.00 178.83 178.35 1oww s PRO 27 N -1.63 0.42 0.00 -2.39 0.04 -1.26 -4.97 135.00 125.21 1oww s PRO 27 Ca -0.02 -0.02 -0.30 0.00 0.04 0.00 0.00 61.00 60.70 1oww s PRO 27 Cb 0.00 -1.78 -0.05 0.00 0.04 0.00 0.00 34.50 32.71 1oww s PRO 27 CO 0.03 -2.62 1.31 -1.54 0.04 0.00 0.00 177.00 174.21 1oww s SER 28 N -4.28 6.95 0.08 6.66 1.04 -1.26 -4.64 113.70 118.24 1oww s SER 28 Ca 0.69 2.02 0.00 0.00 0.48 0.00 0.00 55.95 59.14 1oww s SER 28 Cb -0.10 -2.56 0.00 0.00 0.10 0.00 0.00 66.02 63.46 1oww s SER 28 CO 0.54 -0.63 0.00 1.57 0.98 0.00 0.00 173.24 175.69 1oww n HIS 29 N 5.00 -2.78 -4.64 5.02 -0.00 -1.26 -5.07 115.22 111.49 1oww n HIS 29 Ca 0.12 0.27 -0.33 0.00 -0.00 0.00 0.00 57.72 57.78 1oww n HIS 29 Cb 0.45 1.07 -0.13 0.00 -0.00 0.00 0.00 29.99 31.38 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 -2.00 3.44 0.00 3.57 1.01 -1.26 -2.96 121.20 123.00 1oww s ILE 30 Ca 0.00 -0.54 0.00 0.00 0.00 0.00 0.00 60.65 60.11 1oww s ILE 30 Cb 0.00 -2.45 0.00 0.00 0.01 0.00 0.00 42.46 40.02 1oww s ILE 30 CO 0.00 0.53 0.00 -0.24 0.00 0.00 0.00 174.94 175.23 1oww n SER 31 N 3.19 0.00 -4.87 3.58 2.88 -0.26 -4.86 113.62 113.27 1oww n SER 31 Ca -0.18 0.00 -0.32 0.00 -1.33 0.00 0.00 58.87 57.04 1oww n SER 31 Cb 0.53 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 63.93 1oww n SER 31 CO 0.00 0.00 0.00 -0.75 -1.23 0.00 0.00 175.04 173.06 1oww s LYS 32 N 0.00 3.79 -0.12 -1.46 2.20 -0.70 -3.31 119.74 120.14 1oww s LYS 32 Ca 0.00 0.25 0.02 0.00 -0.36 0.00 0.00 55.97 55.87 1oww s LYS 32 Cb 0.00 -2.70 -0.00 0.00 -1.51 0.00 0.00 37.83 33.62 1oww s LYS 32 CO 0.00 0.35 -0.19 0.71 -0.36 0.00 0.00 175.35 175.86 1oww s TYR 33 N -1.76 2.69 -0.28 4.03 2.02 -0.90 -1.08 117.35 122.06 1oww s TYR 33 Ca 0.46 -0.94 -0.08 0.00 -0.37 0.00 0.00 57.07 56.14 1oww s TYR 33 Cb -0.12 -1.79 -0.01 0.00 -0.40 0.00 0.00 41.96 39.64 1oww s TYR 33 CO 0.21 -0.38 0.09 0.42 -1.57 0.00 0.00 175.55 174.33 1oww s ILE 34 N 0.46 4.26 -0.21 2.71 1.01 -0.19 -1.27 121.20 127.98 1oww s ILE 34 Ca -0.13 -0.39 -0.15 0.00 0.00 0.00 0.00 60.65 59.98 1oww s ILE 34 Cb -0.17 -3.09 -0.04 0.00 0.01 0.00 0.00 42.46 39.17 1oww s ILE 34 CO 0.06 0.20 0.36 -0.76 0.00 0.00 0.00 174.94 174.79 1oww s LEU 35 N 1.58 4.15 0.08 2.97 1.43 -0.75 -1.42 118.68 126.72 1oww s LEU 35 Ca 0.05 0.45 0.10 0.00 -1.03 0.00 0.00 54.13 53.69 1oww s LEU 35 Cb -0.16 -2.44 -0.03 0.00 0.03 0.00 0.00 46.19 43.58 1oww s LEU 35 CO 0.04 -0.05 -0.26 -0.13 0.23 0.00 0.00 176.35 176.18 1oww s ARG 36 N 1.25 1.55 0.29 1.70 0.52 -0.63 -0.73 118.95 122.91 1oww s ARG 36 Ca 0.17 -1.20 -0.10 0.00 -0.52 0.00 0.00 55.73 54.08 1oww s ARG 36 Cb -0.14 -1.87 0.01 0.00 0.52 0.00 0.00 34.95 33.47 1oww s ARG 36 CO 0.07 0.46 0.52 1.67 0.02 0.00 0.00 175.30 178.05 1oww s TRP 37 N -0.93 0.52 -0.10 -0.53 -2.14 -0.85 -1.52 118.94 113.39 1oww s TRP 37 Ca 0.12 -0.89 -0.32 0.00 2.66 0.00 0.00 56.10 57.68 1oww s TRP 37 Cb -0.10 0.21 0.12 0.00 -3.10 0.00 0.00 33.47 30.60 1oww s TRP 37 CO 0.04 -1.12 1.04 -0.98 -2.66 0.00 0.00 176.95 173.27 1oww s ARG 38 N -3.52 0.57 0.30 3.25 1.70 -0.66 -1.11 118.95 119.48 1oww s ARG 38 Ca 0.24 -0.17 -0.29 0.00 -0.47 0.00 0.00 55.73 55.04 1oww s ARG 38 Cb -0.01 0.26 -0.09 0.00 -0.57 0.00 0.00 34.95 34.53 1oww s ARG 38 CO 0.12 -0.24 1.09 -1.25 -1.08 0.00 0.00 175.30 173.94 1oww s PRO 39 N -2.59 4.57 -1.15 3.89 0.04 -1.26 -1.80 135.00 136.71 1oww s PRO 39 Ca 0.06 1.76 -0.22 0.00 0.04 0.00 0.00 61.00 62.64 1oww s PRO 39 Cb -0.01 -3.10 -0.08 0.00 0.04 0.00 0.00 34.50 31.35 1oww s PRO 39 CO -0.06 0.16 1.91 1.17 0.04 0.00 0.00 177.00 180.23 1oww n LYS 40 N 1.01 1.79 0.00 4.56 4.81 -0.92 -3.02 118.16 126.40 1oww n LYS 40 Ca -0.00 -2.48 0.00 0.00 -0.87 0.00 0.00 58.31 54.96 1oww n LYS 40 Cb 0.45 -3.58 0.00 0.00 0.02 0.00 0.00 35.03 31.92 1oww n LYS 40 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 1oww n ASN 41 N 12.60 0.00 -4.85 3.14 3.02 -1.26 -4.96 115.26 122.96 1oww n ASN 41 Ca 0.46 0.00 -0.31 0.00 -0.03 0.00 0.00 54.58 54.70 1oww n ASN 41 Cb 0.45 0.32 0.04 0.00 -0.61 0.00 0.00 39.78 39.98 1oww n ASN 41 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 1oww s SER 42 N -1.67 5.66 -0.13 6.41 0.01 -1.17 -5.00 113.70 117.80 1oww s SER 42 Ca 0.00 1.45 0.17 0.00 1.31 0.00 0.00 55.95 58.88 1oww s SER 42 Cb 0.00 -2.37 -0.25 0.00 0.21 0.00 0.00 66.02 63.61 1oww s SER 42 CO 0.00 -1.24 0.18 1.33 0.41 0.00 0.00 173.24 173.91 1oww n VAL 43 N -2.99 0.87 -1.58 3.43 0.24 -1.26 -4.79 118.33 112.25 1oww n VAL 43 Ca 0.07 -0.67 -0.02 0.00 -2.04 0.00 0.00 64.34 61.68 1oww n VAL 43 Cb 0.54 -0.34 -0.02 0.00 -1.47 0.00 0.00 33.84 32.56 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 1.73 -0.02 3.63 7.63 0.00 -1.26 -5.10 105.19 111.80 1oww n GLY 44 Ca -0.22 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.43 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 0.00 4.03 -0.02 1.61 3.52 -1.26 -5.07 118.95 121.76 1oww s ARG 45 Ca 0.00 -0.18 0.04 0.00 -0.13 0.00 0.00 55.73 55.46 1oww s ARG 45 Cb 0.00 -3.60 -0.01 0.00 -1.56 0.00 0.00 34.95 29.78 1oww s ARG 45 CO 0.00 -0.10 -0.15 -1.58 -0.81 0.00 0.00 175.30 172.67 1oww s TRP 46 N 1.53 1.35 -0.51 5.12 0.52 -1.26 -4.77 118.94 120.91 1oww s TRP 46 Ca 0.10 -0.29 -0.18 0.00 0.02 0.00 0.00 56.10 55.75 1oww s TRP 46 Cb -0.15 -0.88 0.07 0.00 -1.15 0.00 0.00 33.47 31.36 1oww s TRP 46 CO 0.08 -0.06 0.57 0.15 0.02 0.00 0.00 176.95 177.72 1oww s LYS 47 N -0.22 3.07 0.10 4.98 1.02 -0.27 -4.97 119.74 123.45 1oww s LYS 47 Ca 0.03 -1.11 0.04 0.00 0.02 0.00 0.00 55.97 54.96 1oww s LYS 47 Cb -0.07 -4.14 -0.04 0.00 -0.52 0.00 0.00 37.83 33.06 1oww s LYS 47 CO -0.00 -1.21 0.04 -1.83 -0.92 0.00 0.00 175.35 171.43 1oww s GLU 48 N 2.32 2.69 0.06 1.68 -1.05 -1.26 -2.00 118.70 121.14 1oww s GLU 48 Ca 0.11 -0.82 0.01 0.00 -0.15 0.00 0.00 54.97 54.13 1oww s GLU 48 Cb -0.22 -2.60 -0.03 0.00 -0.44 0.00 0.00 34.13 30.84 1oww s GLU 48 CO 0.09 0.53 -0.06 0.00 0.95 0.00 0.00 175.26 176.77 1oww s ALA 49 N -1.42 0.66 -0.13 -0.84 0.00 0.09 -5.01 121.76 115.11 1oww s ALA 49 Ca 0.28 -1.00 0.02 0.00 0.00 0.00 0.00 51.96 51.26 1oww s ALA 49 Cb -0.11 0.12 0.01 0.00 0.00 0.00 0.00 23.12 23.13 1oww s ALA 49 CO 0.20 -0.14 -0.20 0.99 0.00 0.00 0.00 175.76 176.61 1oww s THR 50 N -2.43 1.88 -0.03 0.00 2.01 -1.26 -1.82 115.64 113.99 1oww s THR 50 Ca -0.01 -0.87 0.04 0.00 0.31 0.00 0.00 61.69 61.16 1oww s THR 50 Cb -0.03 -1.67 -0.00 0.00 0.01 0.00 0.00 72.50 70.80 1oww s THR 50 CO -0.03 0.51 -0.14 -0.63 -0.69 0.00 0.00 174.62 173.65 1oww s ILE 51 N 0.87 1.14 0.94 1.82 1.01 -0.39 -5.01 121.20 121.59 1oww s ILE 51 Ca -0.07 -0.58 -0.13 0.00 0.00 0.00 0.00 60.65 59.87 1oww s ILE 51 Cb -0.15 -0.97 0.16 0.00 0.01 0.00 0.00 42.46 41.50 1oww s ILE 51 CO -0.02 0.33 1.14 -2.16 0.00 0.00 0.00 174.94 174.24 1oww s PRO 52 N -0.08 0.87 0.09 2.79 0.04 -1.26 -2.12 135.00 135.33 1oww s PRO 52 Ca 0.00 0.23 0.26 0.00 0.04 0.00 0.00 61.00 61.53 1oww s PRO 52 Cb -0.08 -1.81 1.00 0.00 0.04 0.00 0.00 34.50 33.65 1oww s PRO 52 CO 0.01 -2.37 1.81 0.41 0.04 0.00 0.00 177.00 176.89 1oww n GLY 53 N -2.14 -1.49 0.12 0.56 0.00 -1.21 -3.27 105.19 97.76 1oww n GLY 53 Ca 0.07 -0.05 0.01 0.00 0.00 0.00 0.00 46.02 46.06 1oww n GLY 53 CO 0.00 0.00 0.00 1.12 0.00 0.00 0.00 173.32 174.44 1oww h HIS 54 N 0.00 0.00 -3.36 1.61 2.07 -1.93 -3.43 115.15 110.11 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 0.54 0.00 -0.07 0.00 2.57 0.00 0.00 27.41 30.44 1oww h HIS 54 CO 0.00 0.54 0.02 -0.51 -3.07 0.00 0.00 177.93 174.90 1oww s LEU 55 N -6.26 4.26 0.00 6.12 1.43 -1.20 -4.93 118.68 118.09 1oww s LEU 55 Ca 0.02 0.96 0.08 0.00 -1.03 0.00 0.00 54.13 54.17 1oww s LEU 55 Cb 0.08 -2.90 0.08 0.00 0.03 0.00 0.00 46.19 43.49 1oww s LEU 55 CO 0.77 -0.12 0.81 -0.46 0.23 0.00 0.00 176.35 177.58 1oww n ASN 56 N 4.08 1.81 -3.90 2.29 0.23 -1.26 -4.79 115.26 113.72 1oww n ASN 56 Ca -0.03 -1.42 -0.08 0.00 -0.53 0.00 0.00 54.58 52.51 1oww n ASN 56 Cb 0.51 -0.02 -0.08 0.00 -2.08 0.00 0.00 39.78 38.11 1oww n ASN 56 CO 0.00 0.00 0.00 -0.94 -0.93 0.00 0.00 177.26 175.39 1oww s SER 57 N -0.74 0.18 0.39 0.53 1.04 -1.26 -1.81 113.70 112.03 1oww s SER 57 Ca 0.11 -0.72 0.04 0.00 0.48 0.00 0.00 55.95 55.86 1oww s SER 57 Cb 0.07 0.32 -0.03 0.00 0.10 0.00 0.00 66.02 66.48 1oww s SER 57 CO 0.11 -0.71 0.15 -0.47 0.98 0.00 0.00 173.24 173.30 1oww s TYR 58 N -3.88 1.77 -0.24 5.02 5.04 -0.56 -4.99 117.35 119.50 1oww s TYR 58 Ca 0.06 -1.35 -0.02 0.00 -2.44 0.00 0.00 57.07 53.32 1oww s TYR 58 Cb 0.05 -1.07 0.08 0.00 0.35 0.00 0.00 41.96 41.37 1oww s TYR 58 CO -0.10 -0.40 0.06 0.99 -1.34 0.00 0.00 175.55 174.76 1oww s THR 59 N -3.27 0.64 0.12 4.34 2.01 -1.26 -2.41 115.64 115.81 1oww s THR 59 Ca 0.27 -0.89 -0.22 0.00 0.31 0.00 0.00 61.69 61.16 1oww s THR 59 Cb 0.03 -1.28 -0.07 0.00 0.01 0.00 0.00 72.50 71.18 1oww s THR 59 CO 0.17 -0.41 0.67 -0.63 -0.69 0.00 0.00 174.62 173.73 1oww s ILE 60 N 1.78 4.57 0.10 1.82 1.01 -0.95 -4.95 121.20 124.57 1oww s ILE 60 Ca 0.03 1.43 -0.09 0.00 0.00 0.00 0.00 60.65 62.03 1oww s ILE 60 Cb -0.17 -4.00 -0.00 0.00 0.01 0.00 0.00 42.46 38.29 1oww s ILE 60 CO -0.16 0.53 0.21 -1.59 0.00 0.00 0.00 174.94 173.92 1oww s LYS 61 N -1.17 0.88 0.00 2.79 0.00 -1.26 -1.38 119.74 119.59 1oww s LYS 61 Ca 0.33 -0.97 0.00 0.00 0.00 0.00 0.00 55.97 55.33 1oww s LYS 61 Cb -0.21 0.35 0.00 0.00 0.00 0.00 0.00 37.83 37.97 1oww s LYS 61 CO 0.22 -0.29 0.00 0.41 0.00 0.00 0.00 175.35 175.70 1oww n GLY 62 N -0.08 0.57 3.70 0.59 0.00 -0.64 -4.99 105.19 104.35 1oww n GLY 62 Ca -0.14 -0.38 -0.25 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 -1.76 3.07 0.14 0.99 1.43 -0.49 -5.06 118.68 116.99 1oww s LEU 63 Ca 0.00 -1.07 0.11 0.00 -1.03 0.00 0.00 54.13 52.13 1oww s LEU 63 Cb 0.00 -1.38 -0.04 0.00 0.03 0.00 0.00 46.19 44.80 1oww s LEU 63 CO 0.00 -0.45 -0.26 -0.54 0.23 0.00 0.00 176.35 175.33 1oww s LYS 64 N -3.84 1.45 0.78 1.70 1.02 -1.24 -4.40 119.74 115.20 1oww s LYS 64 Ca 0.39 -1.36 -0.12 0.00 0.02 0.00 0.00 55.97 54.91 1oww s LYS 64 Cb 0.03 -1.91 0.06 0.00 -0.52 0.00 0.00 37.83 35.49 1oww s LYS 64 CO 0.21 0.45 1.11 -1.25 -0.92 0.00 0.00 175.35 174.95 1oww s PRO 65 N -2.14 2.24 -1.62 -1.68 0.04 -1.24 -4.34 135.00 126.27 1oww s PRO 65 Ca 0.15 0.49 0.00 0.00 0.04 0.00 0.00 61.00 61.68 1oww s PRO 65 Cb -0.10 -1.95 0.00 0.00 0.04 0.00 0.00 34.50 32.49 1oww s PRO 65 CO 0.07 -1.48 0.00 0.41 0.04 0.00 0.00 177.00 176.04 1oww n GLY 66 N -2.54 1.53 3.06 0.56 0.00 -0.24 -4.89 105.19 102.68 1oww n GLY 66 Ca 0.07 -0.21 -0.16 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.50 0.68 -0.13 1.61 0.11 -0.96 -5.01 120.40 114.19 1oww s VAL 67 Ca 0.00 -0.81 -0.20 0.00 -2.93 0.00 0.00 61.98 58.04 1oww s VAL 67 Cb 0.00 -0.65 -0.04 0.00 -1.53 0.00 0.00 36.38 34.16 1oww s VAL 67 CO 0.00 -0.13 0.55 0.54 -3.33 0.00 0.00 175.10 172.74 1oww s VAL 68 N -0.86 5.12 -0.14 2.04 0.11 -1.26 -1.98 120.40 123.43 1oww s VAL 68 Ca -0.03 1.09 -0.07 0.00 -2.93 0.00 0.00 61.98 60.04 1oww s VAL 68 Cb -0.07 -3.89 -0.04 0.00 -1.53 0.00 0.00 36.38 30.85 1oww s VAL 68 CO 0.00 0.26 0.12 -0.31 -3.33 0.00 0.00 175.10 171.84 1oww s TYR 69 N 1.00 3.49 0.24 1.54 1.51 -0.56 -2.16 117.35 122.41 1oww s TYR 69 Ca 0.28 0.42 0.09 0.00 -1.01 0.00 0.00 57.07 56.86 1oww s TYR 69 Cb -0.16 -1.98 -0.04 0.00 -0.11 0.00 0.00 41.96 39.67 1oww s TYR 69 CO 0.12 0.58 0.00 -1.83 -1.11 0.00 0.00 175.55 173.31 1oww s GLU 70 N -0.64 2.33 0.04 -0.62 -1.05 -0.74 -1.82 118.70 116.19 1oww s GLU 70 Ca 0.13 -1.33 -0.05 0.00 -0.15 0.00 0.00 54.97 53.56 1oww s GLU 70 Cb -0.12 -2.22 0.02 0.00 -0.44 0.00 0.00 34.13 31.37 1oww s GLU 70 CO 0.02 0.39 0.26 0.41 0.95 0.00 0.00 175.26 177.29 1oww n GLY 71 N -0.70 1.06 3.18 -3.83 0.00 -0.75 -1.65 105.19 102.50 1oww n GLY 71 Ca -0.07 -0.96 -0.13 0.00 0.00 0.00 0.00 46.02 44.85 1oww n GLY 71 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1oww s GLN 72 N -2.01 0.34 -0.45 1.61 -0.21 -0.57 -2.08 119.66 116.29 1oww s GLN 72 Ca 0.06 0.41 0.01 0.00 0.02 0.00 0.00 55.36 55.86 1oww s GLN 72 Cb -0.01 0.17 0.12 0.00 1.00 0.00 0.00 33.01 34.29 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 0.17 4.92 -0.00 2.90 2.96 -0.84 -1.60 118.68 127.19 1oww s LEU 73 Ca -0.00 -2.41 -0.21 0.00 -0.22 0.00 0.00 54.13 51.29 1oww s LEU 73 Cb -0.02 -1.74 -0.05 0.00 0.50 0.00 0.00 46.19 44.88 1oww s LEU 73 CO 0.00 -0.40 0.61 -0.63 -1.32 0.00 0.00 176.35 174.61 1oww s ILE 74 N 0.58 4.90 -0.27 6.68 1.01 -0.51 -1.65 121.20 131.94 1oww s ILE 74 Ca 0.12 1.28 -0.00 0.00 0.00 0.00 0.00 60.65 62.05 1oww s ILE 74 Cb -0.22 -3.95 0.08 0.00 0.01 0.00 0.00 42.46 38.39 1oww s ILE 74 CO -0.04 0.41 0.04 -0.94 0.00 0.00 0.00 174.94 174.40 1oww s SER 75 N -0.15 3.85 -0.05 3.58 1.04 0.02 -1.02 113.70 120.97 1oww s SER 75 Ca 0.32 -1.41 -0.15 0.00 0.48 0.00 0.00 55.95 55.18 1oww s SER 75 Cb -0.18 -0.98 -0.05 0.00 0.10 0.00 0.00 66.02 64.91 1oww s SER 75 CO 0.18 -0.34 0.40 -0.63 0.98 0.00 0.00 173.24 173.83 1oww s ILE 76 N 1.53 5.11 0.78 -1.02 1.09 -0.25 -2.44 121.20 126.01 1oww s ILE 76 Ca 0.04 0.81 -0.05 0.00 -1.10 0.00 0.00 60.65 60.35 1oww s ILE 76 Cb -0.18 -3.72 0.14 0.00 -1.06 0.00 0.00 42.46 37.65 1oww s ILE 76 CO -0.15 0.50 1.08 -1.10 -0.10 0.00 0.00 174.94 175.17 1oww s GLN 77 N -0.49 1.43 -0.75 2.79 -0.21 -0.64 -1.10 119.66 120.69 1oww s GLN 77 Ca 0.23 -0.87 -0.26 0.00 0.02 0.00 0.00 55.36 54.49 1oww s GLN 77 Cb -0.16 -2.19 -0.02 0.00 1.00 0.00 0.00 33.01 31.64 1oww s GLN 77 CO 0.11 -1.70 1.80 -0.65 -2.12 0.00 0.00 175.29 172.74 1oww s GLN 78 N -5.35 2.72 -0.99 2.91 -0.21 -1.16 -3.65 119.66 113.94 1oww s GLN 78 Ca 0.68 0.11 -0.05 0.00 0.02 0.00 0.00 55.36 56.11 1oww s GLN 78 Cb -0.05 -4.65 0.05 0.00 1.00 0.00 0.00 33.01 29.35 1oww s GLN 78 CO 0.47 -2.85 0.25 2.48 -2.12 0.00 0.00 175.29 173.51 1oww n TYR 79 N 12.55 -1.68 0.00 0.91 0.18 -1.26 -4.87 117.16 122.99 1oww n TYR 79 Ca 0.26 0.24 0.00 0.00 1.88 0.00 0.00 57.90 60.28 1oww n TYR 79 Cb 0.50 -2.43 0.00 0.00 -0.38 0.00 0.00 39.34 37.03 1oww n TYR 79 CO 0.00 0.00 0.00 0.41 -2.08 0.00 0.00 176.86 175.19 1oww n GLY 80 N -0.92 2.69 3.18 -7.48 0.00 -1.24 -5.16 105.19 96.26 1oww n GLY 80 Ca -0.04 -0.17 -0.22 0.00 0.00 0.00 0.00 46.02 45.58 1oww n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1oww n HIS 81 N 0.00 -3.68 -4.52 1.61 8.25 -1.26 -4.73 115.22 110.89 1oww n HIS 81 Ca 0.00 -1.12 -0.25 0.00 -0.26 0.00 0.00 57.72 56.09 1oww n HIS 81 Cb 0.00 -0.76 -0.14 0.00 1.12 0.00 0.00 29.99 30.21 1oww n HIS 81 CO 0.00 0.00 0.00 -0.65 0.64 0.00 0.00 176.34 176.33 1oww s GLN 82 N -5.14 1.28 -0.05 -0.41 -0.21 -1.26 -1.62 119.66 112.25 1oww s GLN 82 Ca 0.59 -0.98 -0.01 0.00 0.02 0.00 0.00 55.36 54.98 1oww s GLN 82 Cb -0.02 -1.42 0.03 0.00 1.00 0.00 0.00 33.01 32.60 1oww s GLN 82 CO 0.41 0.35 0.03 -1.21 -2.12 0.00 0.00 175.29 172.75 1oww s GLU 83 N -1.36 0.21 -0.15 2.91 2.02 -1.02 -4.98 118.70 116.33 1oww s GLU 83 Ca 0.07 0.24 -0.09 0.00 0.02 0.00 0.00 54.97 55.21 1oww s GLU 83 Cb -0.09 -0.66 -0.05 0.00 0.10 0.00 0.00 34.13 33.43 1oww s GLU 83 CO 0.02 -0.29 0.16 0.54 0.02 0.00 0.00 175.26 175.71 1oww s VAL 84 N 1.93 5.43 0.25 2.63 0.11 -1.26 -0.80 120.40 128.69 1oww s VAL 84 Ca 0.03 0.26 0.10 0.00 -2.93 0.00 0.00 61.98 59.44 1oww s VAL 84 Cb -0.12 -3.46 -0.04 0.00 -1.53 0.00 0.00 36.38 31.22 1oww s VAL 84 CO -0.04 0.52 -0.07 -0.89 -3.33 0.00 0.00 175.10 171.29 1oww s THR 85 N -0.32 3.13 0.15 5.04 2.01 -0.66 -4.63 115.64 120.36 1oww s THR 85 Ca 0.13 -2.00 0.08 0.00 0.31 0.00 0.00 61.69 60.20 1oww s THR 85 Cb -0.12 -2.65 -0.04 0.00 0.01 0.00 0.00 72.50 69.71 1oww s THR 85 CO 0.02 -0.33 -0.17 0.00 -0.69 0.00 0.00 174.62 173.44 1oww s ARG 86 N -3.47 1.19 0.21 4.92 1.70 -1.26 -2.00 118.95 120.24 1oww s ARG 86 Ca 0.30 -1.34 -0.19 0.00 -0.47 0.00 0.00 55.73 54.02 1oww s ARG 86 Cb -0.06 -1.21 0.03 0.00 -0.57 0.00 0.00 34.95 33.14 1oww s ARG 86 CO 0.18 0.24 0.59 -0.59 -1.08 0.00 0.00 175.30 174.64 1oww s PHE 87 N -2.02 -0.19 0.06 5.89 -0.12 -0.89 -4.88 117.98 115.82 1oww s PHE 87 Ca 0.13 -0.15 -0.08 0.00 -0.05 0.00 0.00 56.93 56.78 1oww s PHE 87 Cb -0.06 0.50 -0.00 0.00 -0.63 0.00 0.00 43.02 42.83 1oww s PHE 87 CO 0.05 -0.99 0.15 0.16 -0.05 0.00 0.00 175.22 174.54 1oww s ASP 88 N -2.87 0.13 0.20 1.98 -4.77 -1.26 -1.82 116.67 108.26 1oww s ASP 88 Ca 0.09 -0.54 -0.07 0.00 -3.30 0.00 0.00 52.55 48.72 1oww s ASP 88 Cb -0.02 0.28 -0.02 0.00 -1.09 0.00 0.00 42.92 42.07 1oww s ASP 88 CO -0.02 -0.60 0.29 0.72 0.70 0.00 0.00 175.17 176.26 1oww s PHE 89 N -3.08 0.63 -0.06 2.11 -0.12 -0.76 -5.02 117.98 111.69 1oww s PHE 89 Ca -0.01 -0.96 0.01 0.00 -0.05 0.00 0.00 56.93 55.93 1oww s PHE 89 Cb 0.01 -0.14 -0.03 0.00 -0.63 0.00 0.00 43.02 42.23 1oww s PHE 89 CO -0.07 -0.78 -0.08 0.95 -0.05 0.00 0.00 175.22 175.20 1oww s THR 90 N -4.05 3.63 -0.29 -4.49 -4.23 -1.26 -1.49 115.64 103.46 1oww s THR 90 Ca 0.26 -0.53 -0.00 0.00 -1.18 0.00 0.00 61.69 60.24 1oww s THR 90 Cb 0.03 -2.49 0.06 0.00 1.34 0.00 0.00 72.50 71.44 1oww s THR 90 CO 0.07 0.58 -0.02 -0.89 -0.54 0.00 0.00 174.62 173.81 1oww s THR 91 N -0.82 2.73 0.21 3.99 2.01 -0.83 -4.85 115.64 118.08 1oww s THR 91 Ca 0.13 -1.53 0.00 0.00 0.31 0.00 0.00 61.69 60.60 1oww s THR 91 Cb -0.11 -2.61 0.00 0.00 0.01 0.00 0.00 72.50 69.79 1oww s THR 91 CO 0.02 -0.13 0.00 0.41 -0.69 0.00 0.00 174.62 174.23 1oww n THR 92 N 4.55 0.00 1.09 -0.82 -1.04 -1.26 -1.07 114.28 115.72 1oww n THR 92 Ca -0.12 0.00 0.09 0.00 -2.04 0.00 0.00 64.05 61.97 1oww n THR 92 Cb 0.43 -0.32 0.52 0.00 -1.82 0.00 0.00 70.33 69.14 1oww n THR 92 CO 0.00 0.00 0.00 -0.24 -0.64 0.00 0.00 175.07 174.19