#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 -0.22 3.63 0.46 0.00 -1.26 -5.16 105.19 102.65 1oww n GLY 2 Ca 0.00 -1.16 -0.38 0.00 0.00 0.00 0.00 46.02 44.48 1oww n GLY 2 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1oww n PRO 3 N -0.67 1.04 -2.05 1.61 -0.02 -1.26 -5.00 135.00 128.65 1oww n PRO 3 Ca 0.00 0.40 -0.32 0.00 -2.02 0.00 0.00 63.50 61.56 1oww n PRO 3 Cb 0.00 -2.20 0.00 0.00 -0.02 0.00 0.00 33.50 31.28 1oww n PRO 3 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1oww s VAL 4 N -1.46 4.18 -0.40 -1.45 1.01 -1.26 -5.04 120.40 115.98 1oww s VAL 4 Ca 0.74 0.94 -0.09 0.00 0.00 0.00 0.00 61.98 63.57 1oww s VAL 4 Cb -0.43 -3.55 0.07 0.00 0.00 0.00 0.00 36.38 32.47 1oww s VAL 4 CO 0.48 -0.70 0.23 -1.61 0.00 0.00 0.00 175.10 173.50 1oww s GLU 5 N -4.38 2.60 0.01 2.72 2.02 -1.26 -4.95 118.70 115.45 1oww s GLU 5 Ca 0.60 -1.40 0.05 0.00 0.02 0.00 0.00 54.97 54.24 1oww s GLU 5 Cb -0.13 -3.72 -0.02 0.00 0.10 0.00 0.00 34.13 30.36 1oww s GLU 5 CO 0.40 -0.90 -0.17 0.54 0.02 0.00 0.00 175.26 175.16 1oww s VAL 6 N 1.42 1.31 0.28 2.63 0.11 -1.26 -0.86 120.40 124.03 1oww s VAL 6 Ca 0.02 -0.83 -0.17 0.00 -2.93 0.00 0.00 61.98 58.07 1oww s VAL 6 Cb -0.22 -1.12 0.01 0.00 -1.53 0.00 0.00 36.38 33.52 1oww s VAL 6 CO 0.02 0.27 0.63 0.72 -3.33 0.00 0.00 175.10 173.41 1oww s PHE 7 N -0.53 0.07 -0.12 1.54 -0.12 -1.01 -5.03 117.98 112.79 1oww s PHE 7 Ca 0.06 -0.50 -0.00 0.00 -0.05 0.00 0.00 56.93 56.43 1oww s PHE 7 Cb -0.07 0.51 0.02 0.00 -0.63 0.00 0.00 43.02 42.85 1oww s PHE 7 CO 0.00 -1.17 -0.08 0.96 -0.05 0.00 0.00 175.22 174.88 1oww s ILE 8 N -3.83 1.06 0.00 -4.49 -0.00 -1.26 -3.00 121.20 109.68 1oww s ILE 8 Ca 0.16 -0.31 0.00 0.00 -0.00 0.00 0.00 60.65 60.50 1oww s ILE 8 Cb -0.04 -1.07 0.00 0.00 -0.00 0.00 0.00 42.46 41.35 1oww s ILE 8 CO 0.08 0.37 0.00 0.41 -0.00 0.00 0.00 174.94 175.81 1oww n THR 9 N 4.93 0.00 -0.01 8.37 -1.04 -1.26 -4.75 114.28 120.52 1oww n THR 9 Ca -0.13 0.00 0.09 0.00 -2.04 0.00 0.00 64.05 61.98 1oww n THR 9 Cb 0.50 0.19 0.21 0.00 -1.82 0.00 0.00 70.33 69.40 1oww n THR 9 CO 0.00 0.00 0.00 -1.84 -0.64 0.00 0.00 175.07 172.59 1oww n GLU 10 N -1.38 2.47 -3.63 -2.82 0.28 -1.26 -4.75 120.64 109.54 1oww n GLU 10 Ca 0.00 -2.21 -0.39 0.00 -0.16 0.00 0.00 57.16 54.40 1oww n GLU 10 Cb 0.08 -1.43 -0.10 0.00 1.43 0.00 0.00 31.44 31.43 1oww n GLU 10 CO 0.00 0.00 0.00 0.99 -0.16 0.00 0.00 177.13 177.96 1oww s THR 11 N -1.15 3.91 0.00 3.84 2.01 -1.26 -4.95 115.64 118.04 1oww s THR 11 Ca 0.34 -1.85 0.00 0.00 0.31 0.00 0.00 61.69 60.49 1oww s THR 11 Cb 0.19 -3.59 0.00 0.00 0.01 0.00 0.00 72.50 69.11 1oww s THR 11 CO 0.26 -0.73 0.08 -0.81 -0.69 0.00 0.00 174.62 172.73 1oww n PRO 12 N 4.81 0.00 -3.60 4.92 -0.04 -1.26 -4.92 135.00 134.91 1oww n PRO 12 Ca -0.06 0.00 -0.27 0.00 -0.04 0.00 0.00 63.50 63.13 1oww n PRO 12 Cb 0.41 -0.57 -0.17 0.00 -0.04 0.00 0.00 33.50 33.13 1oww n PRO 12 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1oww s SER 13 N -1.17 2.55 -0.19 3.54 1.04 -1.26 -4.99 113.70 113.21 1oww s SER 13 Ca 0.00 -0.73 -0.04 0.00 0.48 0.00 0.00 55.95 55.66 1oww s SER 13 Cb 0.00 -0.26 0.08 0.00 0.10 0.00 0.00 66.02 65.95 1oww s SER 13 CO 0.00 -0.37 0.19 -1.10 0.98 0.00 0.00 173.24 172.94 1oww s GLN 14 N 2.13 0.15 0.28 4.02 -0.21 -1.17 -4.98 119.66 119.89 1oww s GLN 14 Ca 0.03 0.15 0.23 0.00 0.02 0.00 0.00 55.36 55.80 1oww s GLN 14 Cb -0.16 -1.31 0.22 0.00 1.00 0.00 0.00 33.01 32.76 1oww s GLN 14 CO -0.14 -0.64 1.33 -1.00 -2.12 0.00 0.00 175.29 172.73 1oww h PRO 15 N 8.34 0.00 0.00 2.91 0.13 -1.92 -3.37 132.00 138.09 1oww h PRO 15 Ca -0.16 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.92 1oww h PRO 15 Cb 1.15 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.27 1oww h PRO 15 CO 0.28 0.00 -1.16 -1.71 -0.23 0.00 0.00 178.00 175.17 1oww n ASN 16 N -2.75 4.19 -4.84 1.44 5.15 -1.26 -3.05 115.26 114.15 1oww n ASN 16 Ca 0.02 -0.01 -0.29 0.00 -0.60 0.00 0.00 54.58 53.71 1oww n ASN 16 Cb 0.52 0.34 -0.05 0.00 -0.53 0.00 0.00 39.78 40.06 1oww n ASN 16 CO 0.00 0.00 0.00 -0.44 1.40 0.00 0.00 177.26 178.22 1oww s SER 17 N -3.65 5.81 -0.41 1.20 0.01 -1.26 -1.77 113.70 113.64 1oww s SER 17 Ca -0.02 0.04 0.04 0.00 1.31 0.00 0.00 55.95 57.31 1oww s SER 17 Cb 0.01 -1.63 0.16 0.00 0.21 0.00 0.00 66.02 64.77 1oww s SER 17 CO 0.08 0.12 0.38 -2.28 0.41 0.00 0.00 173.24 171.96 1oww s HIS 18 N -1.57 0.32 -0.17 2.43 5.04 -0.40 -4.60 115.29 116.35 1oww s HIS 18 Ca 0.32 -1.61 -0.28 0.00 -1.54 0.00 0.00 55.06 51.95 1oww s HIS 18 Cb -0.12 -0.62 -0.01 0.00 0.04 0.00 0.00 32.58 31.87 1oww s HIS 18 CO 0.25 -0.92 0.95 -1.25 -2.34 0.00 0.00 174.74 171.42 1oww s PRO 19 N 0.67 4.33 0.43 2.88 0.04 -1.26 -2.28 135.00 139.80 1oww s PRO 19 Ca 0.26 1.23 0.07 0.00 0.04 0.00 0.00 61.00 62.61 1oww s PRO 19 Cb -0.06 -3.58 -0.03 0.00 0.04 0.00 0.00 34.50 30.87 1oww s PRO 19 CO -0.10 -0.41 0.31 0.96 0.04 0.00 0.00 177.00 177.80 1oww s ILE 20 N 2.40 2.42 -0.02 0.56 -4.36 -0.91 -4.51 121.20 116.78 1oww s ILE 20 Ca 0.43 -1.49 -0.09 0.00 -0.26 0.00 0.00 60.65 59.24 1oww s ILE 20 Cb -0.17 -2.91 0.01 0.00 1.25 0.00 0.00 42.46 40.64 1oww s ILE 20 CO 0.12 0.00 0.19 -1.58 0.24 0.00 0.00 174.94 173.91 1oww s GLN 21 N -4.06 0.48 0.14 0.37 0.74 -1.16 -1.78 119.66 114.38 1oww s GLN 21 Ca 0.44 -0.23 0.05 0.00 0.05 0.00 0.00 55.36 55.68 1oww s GLN 21 Cb -0.00 0.20 -0.04 0.00 1.10 0.00 0.00 33.01 34.27 1oww s GLN 21 CO 0.25 -0.11 -0.11 1.67 -0.55 0.00 0.00 175.29 176.43 1oww s TRP 22 N -1.09 1.31 0.65 1.67 -2.14 -0.60 -2.39 118.94 116.36 1oww s TRP 22 Ca -0.12 -0.68 0.04 0.00 2.66 0.00 0.00 56.10 58.00 1oww s TRP 22 Cb -0.06 -0.67 0.12 0.00 -3.10 0.00 0.00 33.47 29.76 1oww s TRP 22 CO 0.02 0.11 0.90 0.09 -2.66 0.00 0.00 176.95 175.41 1oww n ASN 23 N 0.07 1.62 -3.66 -2.66 3.02 -0.04 -4.79 115.26 108.82 1oww n ASN 23 Ca -0.12 -2.27 -0.09 0.00 -0.03 0.00 0.00 54.58 52.07 1oww n ASN 23 Cb 0.59 -0.54 -0.02 0.00 -0.61 0.00 0.00 39.78 39.20 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 -2.97 -1.40 0.59 5.41 0.00 -1.26 -4.38 121.76 117.74 1oww s ALA 24 Ca 0.63 0.07 -0.16 0.00 0.00 0.00 0.00 51.96 52.50 1oww s ALA 24 Cb -0.04 0.86 -0.04 0.00 0.00 0.00 0.00 23.12 23.91 1oww s ALA 24 CO 0.41 -0.91 1.05 -1.25 0.00 0.00 0.00 175.76 175.06 1oww s PRO 25 N -3.83 3.34 -0.06 0.00 0.04 -1.26 -5.01 135.00 128.22 1oww s PRO 25 Ca 0.06 1.18 -0.18 0.00 0.04 0.00 0.00 61.00 62.10 1oww s PRO 25 Cb -0.04 -2.04 -0.30 0.00 0.04 0.00 0.00 34.50 32.16 1oww s PRO 25 CO -0.02 -0.79 0.75 0.37 0.04 0.00 0.00 177.00 177.35 1oww h GLN 26 N 0.43 0.31 -7.31 4.56 5.75 -2.01 -3.47 115.11 113.37 1oww h GLN 26 Ca -0.47 -0.53 -0.46 0.00 -0.15 0.00 0.00 58.65 57.04 1oww h GLN 26 Cb 1.22 0.20 0.17 0.00 1.07 0.00 0.00 27.48 30.13 1oww h GLN 26 CO 0.58 1.25 0.18 -2.14 -2.65 0.00 0.00 178.83 176.05 1oww s PRO 27 N -2.48 0.41 -0.07 -2.39 0.02 -1.26 -4.95 135.00 124.28 1oww s PRO 27 Ca -0.16 0.69 -0.30 0.00 0.02 0.00 0.00 61.00 61.25 1oww s PRO 27 Cb 0.03 -1.72 -0.04 0.00 0.02 0.00 0.00 34.50 32.79 1oww s PRO 27 CO 0.82 -2.79 1.33 -1.54 -0.33 0.00 0.00 177.00 174.49 1oww s SER 28 N -3.25 6.91 0.08 2.53 1.04 -1.26 -4.62 113.70 115.13 1oww s SER 28 Ca 0.65 1.92 0.00 0.00 0.48 0.00 0.00 55.95 59.01 1oww s SER 28 Cb -0.20 -2.55 0.00 0.00 0.10 0.00 0.00 66.02 63.37 1oww s SER 28 CO 0.59 -0.71 0.00 1.57 0.98 0.00 0.00 173.24 175.66 1oww n HIS 29 N 5.86 -2.82 -5.18 5.02 -0.00 -1.26 -5.13 115.22 111.72 1oww n HIS 29 Ca 0.13 0.26 -0.30 0.00 -0.00 0.00 0.00 57.72 57.82 1oww n HIS 29 Cb 0.45 1.07 -0.16 0.00 -0.00 0.00 0.00 29.99 31.34 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 1.89 0.00 3.57 1.01 -1.26 -4.64 121.20 119.77 1oww s ILE 30 Ca 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 60.65 59.65 1oww s ILE 30 Cb 0.00 -1.58 0.00 0.00 0.01 0.00 0.00 42.46 40.89 1oww s ILE 30 CO 0.00 0.53 0.00 -1.20 0.00 0.00 0.00 174.94 174.27 1oww n SER 31 N 2.72 0.00 -4.94 3.58 7.64 -0.26 -5.00 113.62 117.37 1oww n SER 31 Ca -0.17 0.00 -0.24 0.00 1.01 0.00 0.00 58.87 59.47 1oww n SER 31 Cb 0.52 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.72 1oww n SER 31 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 1oww s LYS 32 N 0.00 3.33 -0.03 1.43 2.20 -0.92 -3.97 119.74 121.79 1oww s LYS 32 Ca 0.00 -0.27 0.04 0.00 -0.36 0.00 0.00 55.97 55.38 1oww s LYS 32 Cb 0.00 -2.55 -0.00 0.00 -1.51 0.00 0.00 37.83 33.76 1oww s LYS 32 CO 0.00 -0.10 -0.14 0.71 -0.36 0.00 0.00 175.35 175.46 1oww s TYR 33 N -2.51 1.33 -0.13 4.03 2.02 -0.95 -1.42 117.35 119.73 1oww s TYR 33 Ca 0.45 -0.33 0.01 0.00 -0.37 0.00 0.00 57.07 56.83 1oww s TYR 33 Cb -0.10 -0.90 -0.01 0.00 -0.40 0.00 0.00 41.96 40.56 1oww s TYR 33 CO 0.39 -0.10 -0.17 0.42 -1.57 0.00 0.00 175.55 174.52 1oww s ILE 34 N -0.04 2.61 -0.13 2.71 1.01 0.28 -1.19 121.20 126.45 1oww s ILE 34 Ca -0.00 -0.81 -0.03 0.00 0.00 0.00 0.00 60.65 59.81 1oww s ILE 34 Cb -0.09 -2.07 -0.03 0.00 0.01 0.00 0.00 42.46 40.29 1oww s ILE 34 CO 0.01 0.53 -0.04 -0.76 0.00 0.00 0.00 174.94 174.68 1oww s LEU 35 N 0.47 3.28 0.06 2.97 1.43 -0.88 -1.12 118.68 124.88 1oww s LEU 35 Ca -0.12 -0.07 0.02 0.00 -1.03 0.00 0.00 54.13 52.93 1oww s LEU 35 Cb -0.16 -1.77 -0.03 0.00 0.03 0.00 0.00 46.19 44.26 1oww s LEU 35 CO 0.05 0.24 -0.07 0.00 0.23 0.00 0.00 176.35 176.80 1oww s ARG 36 N -0.05 0.61 0.03 1.70 1.70 -0.48 -0.93 118.95 121.52 1oww s ARG 36 Ca 0.01 -0.91 -0.24 0.00 -0.47 0.00 0.00 55.73 54.13 1oww s ARG 36 Cb -0.13 -0.27 0.05 0.00 -0.57 0.00 0.00 34.95 34.03 1oww s ARG 36 CO 0.03 0.03 0.54 1.67 -1.08 0.00 0.00 175.30 176.49 1oww s TRP 37 N -1.97 -0.46 0.05 5.89 -2.14 -0.74 -1.13 118.94 118.45 1oww s TRP 37 Ca -0.04 0.59 -0.12 0.00 2.66 0.00 0.00 56.10 59.18 1oww s TRP 37 Cb -0.06 0.35 0.01 0.00 -3.10 0.00 0.00 33.47 30.67 1oww s TRP 37 CO -0.01 -0.62 0.27 -0.98 -2.66 0.00 0.00 176.95 172.95 1oww s ARG 38 N -2.14 0.80 -0.10 3.25 1.70 -0.82 -2.19 118.95 119.45 1oww s ARG 38 Ca -0.07 -0.60 -0.30 0.00 -0.47 0.00 0.00 55.73 54.29 1oww s ARG 38 Cb -0.01 0.34 -0.03 0.00 -0.57 0.00 0.00 34.95 34.68 1oww s ARG 38 CO 0.01 -0.26 1.39 -1.25 -1.08 0.00 0.00 175.30 174.11 1oww s PRO 39 N -2.79 4.23 -1.20 3.89 0.04 -1.26 -1.56 135.00 136.36 1oww s PRO 39 Ca -0.03 1.86 -0.22 0.00 0.04 0.00 0.00 61.00 62.64 1oww s PRO 39 Cb -0.00 -3.78 -0.08 0.00 0.04 0.00 0.00 34.50 30.68 1oww s PRO 39 CO -0.05 -0.71 1.92 0.21 0.04 0.00 0.00 177.00 178.42 1oww s LYS 40 N 3.37 2.57 0.00 4.56 2.20 -0.57 -3.50 119.74 128.37 1oww s LYS 40 Ca 0.62 -1.23 0.00 0.00 -0.36 0.00 0.00 55.97 54.99 1oww s LYS 40 Cb -0.27 -5.26 0.00 0.00 -1.51 0.00 0.00 37.83 30.79 1oww s LYS 40 CO 0.21 -3.91 0.00 0.09 -0.36 0.00 0.00 175.35 171.38 1oww n ASN 41 N 14.10 0.00 -4.94 1.43 4.13 -1.26 -4.81 115.26 123.91 1oww n ASN 41 Ca 0.45 0.00 -0.25 0.00 1.68 0.00 0.00 54.58 56.46 1oww n ASN 41 Cb 0.46 0.37 -0.02 0.00 -1.54 0.00 0.00 39.78 39.05 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 -1.55 6.34 -0.41 6.41 1.04 -1.23 -5.04 113.70 119.26 1oww s SER 42 Ca 0.00 0.37 0.11 0.00 0.48 0.00 0.00 55.95 56.91 1oww s SER 42 Cb 0.00 -2.00 0.41 0.00 0.10 0.00 0.00 66.02 64.53 1oww s SER 42 CO 0.00 -0.16 0.95 1.33 0.98 0.00 0.00 173.24 176.34 1oww n VAL 43 N -1.29 1.53 0.00 5.02 0.24 -1.26 -4.79 118.33 117.79 1oww n VAL 43 Ca -0.05 -4.35 0.00 0.00 -2.04 0.00 0.00 64.34 57.90 1oww n VAL 43 Cb 0.55 -0.44 0.00 0.00 -1.47 0.00 0.00 33.84 32.48 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 -0.15 0.60 3.97 7.63 0.00 -1.26 -5.07 105.19 110.91 1oww n GLY 44 Ca 0.25 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 46.02 1oww n GLY 44 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1oww s ARG 45 N 1.30 1.71 0.28 1.61 1.70 -1.26 -5.13 118.95 119.17 1oww s ARG 45 Ca 0.00 -0.79 -0.17 0.00 -0.47 0.00 0.00 55.73 54.30 1oww s ARG 45 Cb 0.00 -2.24 0.02 0.00 -0.57 0.00 0.00 34.95 32.16 1oww s ARG 45 CO 0.00 -1.48 0.65 1.67 -1.08 0.00 0.00 175.30 175.06 1oww s TRP 46 N -3.24 0.05 0.13 5.89 1.48 -1.26 -4.98 118.94 117.01 1oww s TRP 46 Ca 0.65 -0.50 0.06 0.00 -1.06 0.00 0.00 56.10 55.26 1oww s TRP 46 Cb -0.07 0.55 -0.04 0.00 -1.16 0.00 0.00 33.47 32.75 1oww s TRP 46 CO 0.45 -1.20 0.01 0.15 -4.06 0.00 0.00 176.95 172.30 1oww s LYS 47 N -3.73 2.51 0.05 3.25 1.02 -0.93 -5.02 119.74 116.88 1oww s LYS 47 Ca 0.15 -0.95 -0.18 0.00 0.02 0.00 0.00 55.97 55.02 1oww s LYS 47 Cb -0.04 -2.47 0.03 0.00 -0.52 0.00 0.00 37.83 34.83 1oww s LYS 47 CO 0.09 0.50 0.40 -1.83 -0.92 0.00 0.00 175.35 173.59 1oww s GLU 48 N -2.63 0.93 0.07 1.68 1.03 -1.26 -1.79 118.70 116.73 1oww s GLU 48 Ca 0.27 -0.42 0.01 0.00 0.03 0.00 0.00 54.97 54.86 1oww s GLU 48 Cb -0.11 0.41 -0.04 0.00 -0.80 0.00 0.00 34.13 33.60 1oww s GLU 48 CO 0.19 -0.32 -0.06 0.00 -1.33 0.00 0.00 175.26 173.74 1oww s ALA 49 N -2.65 0.69 -0.13 -0.84 0.00 -0.11 -5.00 121.76 113.72 1oww s ALA 49 Ca -0.04 -1.12 0.02 0.00 0.00 0.00 0.00 51.96 50.82 1oww s ALA 49 Cb -0.00 0.16 0.01 0.00 0.00 0.00 0.00 23.12 23.29 1oww s ALA 49 CO -0.04 -0.22 -0.21 0.99 0.00 0.00 0.00 175.76 176.29 1oww s THR 50 N -3.02 1.94 -0.07 0.00 2.01 -1.26 -2.08 115.64 113.16 1oww s THR 50 Ca 0.03 -0.91 0.04 0.00 0.31 0.00 0.00 61.69 61.16 1oww s THR 50 Cb 0.01 -1.72 0.00 0.00 0.01 0.00 0.00 72.50 70.80 1oww s THR 50 CO -0.05 0.53 -0.19 -0.63 -0.69 0.00 0.00 174.62 173.59 1oww s ILE 51 N 0.83 1.64 0.90 1.82 1.01 -0.33 -5.02 121.20 122.05 1oww s ILE 51 Ca -0.07 -0.80 -0.14 0.00 0.00 0.00 0.00 60.65 59.64 1oww s ILE 51 Cb -0.15 -1.42 0.14 0.00 0.01 0.00 0.00 42.46 41.03 1oww s ILE 51 CO -0.01 0.47 1.20 -2.16 0.00 0.00 0.00 174.94 174.43 1oww s PRO 52 N 0.26 1.20 -1.14 2.79 0.04 -1.26 -2.25 135.00 134.64 1oww s PRO 52 Ca -0.11 0.02 -0.05 0.00 0.04 0.00 0.00 61.00 60.89 1oww s PRO 52 Cb -0.15 -1.87 0.27 0.00 0.04 0.00 0.00 34.50 32.79 1oww s PRO 52 CO 0.05 -2.11 1.63 0.41 0.04 0.00 0.00 177.00 177.02 1oww n GLY 53 N -2.97 5.10 1.04 0.56 0.00 -1.25 -4.27 105.19 103.39 1oww n GLY 53 Ca 0.10 -2.49 0.00 0.00 0.00 0.00 0.00 46.02 43.63 1oww n GLY 53 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1oww n HIS 54 N 2.01 -0.03 -2.70 1.61 8.25 -1.26 -5.04 115.22 118.07 1oww n HIS 54 Ca 0.31 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.53 1oww n HIS 54 Cb 0.34 0.01 0.02 0.00 1.12 0.00 0.00 29.99 31.48 1oww n HIS 54 CO 0.00 0.00 0.00 -0.48 0.64 0.00 0.00 176.34 176.50 1oww s LEU 55 N -5.71 3.47 -0.01 2.41 -0.00 -1.26 -5.03 118.68 112.55 1oww s LEU 55 Ca 0.00 0.53 0.26 0.00 -0.00 0.00 0.00 54.13 54.92 1oww s LEU 55 Cb 0.00 -3.40 0.43 0.00 -0.00 0.00 0.00 46.19 43.22 1oww s LEU 55 CO 0.00 -0.84 1.17 -0.46 -0.00 0.00 0.00 176.35 176.22 1oww n ASN 56 N -2.31 1.01 -3.97 1.48 0.23 -1.26 -4.89 115.26 105.54 1oww n ASN 56 Ca 0.03 -2.00 -0.09 0.00 -0.53 0.00 0.00 54.58 51.98 1oww n ASN 56 Cb 0.57 -0.30 -0.11 0.00 -2.08 0.00 0.00 39.78 37.86 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 -2.06 0.25 0.40 0.53 1.04 -1.26 -1.56 113.70 111.04 1oww s SER 57 Ca 0.34 -0.46 0.03 0.00 0.48 0.00 0.00 55.95 56.34 1oww s SER 57 Cb 0.39 0.09 -0.03 0.00 0.10 0.00 0.00 66.02 66.56 1oww s SER 57 CO -0.16 -0.27 0.10 -0.47 0.98 0.00 0.00 173.24 173.41 1oww s TYR 58 N -1.33 1.84 -0.19 5.02 5.04 -0.73 -4.99 117.35 122.01 1oww s TYR 58 Ca -0.14 -1.16 -0.04 0.00 -2.44 0.00 0.00 57.07 53.28 1oww s TYR 58 Cb -0.09 -1.24 0.06 0.00 0.35 0.00 0.00 41.96 41.04 1oww s TYR 58 CO -0.01 -0.16 0.08 0.99 -1.34 0.00 0.00 175.55 175.11 1oww s THR 59 N -3.19 0.08 0.24 4.34 2.01 -1.26 -2.14 115.64 115.72 1oww s THR 59 Ca 0.25 -0.32 -0.15 0.00 0.31 0.00 0.00 61.69 61.79 1oww s THR 59 Cb 0.04 -0.73 -0.08 0.00 0.01 0.00 0.00 72.50 71.74 1oww s THR 59 CO 0.13 -0.30 0.65 -0.63 -0.69 0.00 0.00 174.62 173.79 1oww s ILE 60 N 2.06 4.75 0.14 1.82 1.01 -0.96 -4.94 121.20 125.07 1oww s ILE 60 Ca 0.02 0.90 -0.12 0.00 0.00 0.00 0.00 60.65 61.44 1oww s ILE 60 Cb -0.16 -3.70 0.01 0.00 0.01 0.00 0.00 42.46 38.62 1oww s ILE 60 CO -0.11 0.03 0.33 -1.59 0.00 0.00 0.00 174.94 173.60 1oww s LYS 61 N -2.47 1.10 0.00 2.79 -2.85 -1.26 -1.27 119.74 115.78 1oww s LYS 61 Ca 0.46 -0.97 0.00 0.00 -1.00 0.00 0.00 55.97 54.46 1oww s LYS 61 Cb -0.13 0.41 0.00 0.00 -2.06 0.00 0.00 37.83 36.05 1oww s LYS 61 CO 0.19 -0.41 0.00 0.41 0.10 0.00 0.00 175.35 175.64 1oww n GLY 62 N -0.20 0.50 3.74 0.59 0.00 -0.84 -4.98 105.19 104.00 1oww n GLY 62 Ca -0.11 -0.39 -0.32 0.00 0.00 0.00 0.00 46.02 45.19 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 -1.72 2.35 0.15 0.99 1.43 -0.73 -5.07 118.68 116.09 1oww s LEU 63 Ca 0.00 -1.62 0.10 0.00 -1.03 0.00 0.00 54.13 51.57 1oww s LEU 63 Cb 0.00 -0.73 -0.04 0.00 0.03 0.00 0.00 46.19 45.45 1oww s LEU 63 CO 0.00 -0.81 -0.22 -0.54 0.23 0.00 0.00 176.35 175.01 1oww s LYS 64 N -3.85 1.33 0.70 1.70 1.02 -1.17 -4.31 119.74 115.15 1oww s LYS 64 Ca 0.09 -1.38 -0.11 0.00 0.02 0.00 0.00 55.97 54.60 1oww s LYS 64 Cb 0.03 -1.58 0.01 0.00 -0.52 0.00 0.00 37.83 35.76 1oww s LYS 64 CO 0.05 0.35 1.09 -1.25 -0.92 0.00 0.00 175.35 174.66 1oww s PRO 65 N -2.43 2.95 -1.83 -1.68 0.04 -1.18 -4.39 135.00 126.47 1oww s PRO 65 Ca 0.15 0.52 0.00 0.00 0.04 0.00 0.00 61.00 61.71 1oww s PRO 65 Cb -0.08 -2.03 0.00 0.00 0.04 0.00 0.00 34.50 32.43 1oww s PRO 65 CO 0.07 -0.99 0.00 0.41 0.04 0.00 0.00 177.00 176.53 1oww n GLY 66 N -2.91 0.41 3.24 0.56 0.00 -0.53 -4.89 105.19 101.07 1oww n GLY 66 Ca 0.07 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.86 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 -2.86 1.53 -0.07 1.61 0.11 -1.15 -5.03 120.40 114.54 1oww s VAL 67 Ca 0.00 -1.30 -0.12 0.00 -2.93 0.00 0.00 61.98 57.63 1oww s VAL 67 Cb 0.00 -1.37 -0.05 0.00 -1.53 0.00 0.00 36.38 33.43 1oww s VAL 67 CO 0.00 0.02 0.30 0.54 -3.33 0.00 0.00 175.10 172.63 1oww s VAL 68 N -0.99 5.24 0.15 2.04 0.11 -1.26 -2.58 120.40 123.11 1oww s VAL 68 Ca 0.05 0.58 0.11 0.00 -2.93 0.00 0.00 61.98 59.79 1oww s VAL 68 Cb -0.09 -3.60 -0.04 0.00 -1.53 0.00 0.00 36.38 31.12 1oww s VAL 68 CO 0.03 0.56 -0.24 -0.31 -3.33 0.00 0.00 175.10 171.81 1oww s TYR 69 N -0.77 2.36 -0.08 1.54 1.51 -0.32 -1.51 117.35 120.07 1oww s TYR 69 Ca 0.20 -0.35 -0.05 0.00 -1.01 0.00 0.00 57.07 55.86 1oww s TYR 69 Cb -0.14 -1.23 -0.04 0.00 -0.11 0.00 0.00 41.96 40.44 1oww s TYR 69 CO 0.09 0.41 0.12 -1.83 -1.11 0.00 0.00 175.55 173.22 1oww s GLU 70 N -2.32 3.33 0.04 -0.62 -1.05 -0.60 -1.88 118.70 115.60 1oww s GLU 70 Ca 0.17 -0.25 0.02 0.00 -0.15 0.00 0.00 54.97 54.77 1oww s GLU 70 Cb -0.09 -3.08 -0.02 0.00 -0.44 0.00 0.00 34.13 30.50 1oww s GLU 70 CO 0.08 0.73 -0.08 0.20 0.95 0.00 0.00 175.26 177.15 1oww s GLY 71 N -1.25 0.52 -0.03 -3.83 0.00 -0.91 -1.94 107.32 99.87 1oww s GLY 71 Ca 0.18 -0.77 -0.02 0.00 0.00 0.00 0.00 44.72 44.11 1oww s GLY 71 CO 0.08 -0.82 0.07 1.20 0.00 0.00 0.00 173.10 173.63 1oww s GLN 72 N -1.59 0.04 -0.39 2.90 -0.21 -0.28 -1.80 119.66 118.33 1oww s GLN 72 Ca -0.10 0.21 -0.01 0.00 0.02 0.00 0.00 55.36 55.48 1oww s GLN 72 Cb -0.10 -0.13 0.11 0.00 1.00 0.00 0.00 33.01 33.89 1oww s GLN 72 CO 0.00 -0.11 0.16 -1.17 -2.12 0.00 0.00 175.29 172.05 1oww s LEU 73 N 0.75 5.10 -0.16 2.90 2.96 -0.73 -1.39 118.68 128.10 1oww s LEU 73 Ca -0.06 -2.09 -0.18 0.00 -0.22 0.00 0.00 54.13 51.58 1oww s LEU 73 Cb -0.08 -1.77 -0.04 0.00 0.50 0.00 0.00 46.19 44.80 1oww s LEU 73 CO -0.03 -0.49 0.47 -0.63 -1.32 0.00 0.00 176.35 174.35 1oww s ILE 74 N 1.03 5.17 -0.28 6.68 1.01 -0.27 -1.70 121.20 132.84 1oww s ILE 74 Ca 0.09 0.89 -0.02 0.00 0.00 0.00 0.00 60.65 61.62 1oww s ILE 74 Cb -0.22 -3.80 0.04 0.00 0.01 0.00 0.00 42.46 38.50 1oww s ILE 74 CO -0.05 0.27 -0.02 -0.94 0.00 0.00 0.00 174.94 174.19 1oww s SER 75 N 0.86 4.70 0.17 3.58 1.04 0.17 -0.55 113.70 123.66 1oww s SER 75 Ca 0.24 -1.14 -0.05 0.00 0.48 0.00 0.00 55.95 55.47 1oww s SER 75 Cb -0.15 -1.69 -0.06 0.00 0.10 0.00 0.00 66.02 64.22 1oww s SER 75 CO 0.09 -0.21 0.41 -0.63 0.98 0.00 0.00 173.24 173.88 1oww s ILE 76 N 1.27 5.13 -0.05 -1.02 -1.09 -0.50 -2.20 121.20 122.73 1oww s ILE 76 Ca -0.04 0.05 0.05 0.00 -2.23 0.00 0.00 60.65 58.49 1oww s ILE 76 Cb -0.19 -3.64 -0.02 0.00 -1.58 0.00 0.00 42.46 37.03 1oww s ILE 76 CO -0.02 -0.03 -0.21 0.00 -1.23 0.00 0.00 174.94 173.45 1oww s GLN 77 N -2.81 2.51 -0.14 2.79 -2.07 -1.16 -1.10 119.66 117.68 1oww s GLN 77 Ca 0.42 -0.83 -0.29 0.00 -1.82 0.00 0.00 55.36 52.84 1oww s GLN 77 Cb -0.12 -2.24 -0.04 0.00 -1.09 0.00 0.00 33.01 29.52 1oww s GLN 77 CO 0.25 0.48 1.59 -1.14 -1.32 0.00 0.00 175.29 175.15 1oww s GLN 78 N -0.39 4.02 -1.22 9.60 2.00 -1.26 -2.70 119.66 129.72 1oww s GLN 78 Ca 0.03 1.91 -0.00 0.00 -2.00 0.00 0.00 55.36 55.30 1oww s GLN 78 Cb -0.12 -3.98 0.00 0.00 0.80 0.00 0.00 33.01 29.71 1oww s GLN 78 CO 0.02 -1.02 0.96 0.66 -0.50 0.00 0.00 175.29 175.40 1oww n TYR 79 N 7.64 -2.15 0.00 1.67 4.01 -1.26 -4.92 117.16 122.14 1oww n TYR 79 Ca 0.18 0.93 0.00 0.00 -0.16 0.00 0.00 57.90 58.84 1oww n TYR 79 Cb 0.44 -4.99 0.00 0.00 -0.31 0.00 0.00 39.34 34.48 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 -1.20 2.58 3.97 2.72 0.00 -1.10 -5.18 105.19 106.98 1oww n GLY 80 Ca -0.29 0.15 -0.26 0.00 0.00 0.00 0.00 46.02 45.61 1oww n GLY 80 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1oww s HIS 81 N 1.84 1.59 -0.01 1.61 3.76 -1.26 -4.93 115.29 117.90 1oww s HIS 81 Ca 0.00 -0.01 0.03 0.00 -0.15 0.00 0.00 55.06 54.93 1oww s HIS 81 Cb 0.00 -3.49 -0.01 0.00 1.11 0.00 0.00 32.58 30.19 1oww s HIS 81 CO 0.00 -2.13 -0.09 -0.65 -0.85 0.00 0.00 174.74 171.02 1oww s GLN 82 N -5.48 0.71 -0.04 1.40 1.11 -1.26 -2.96 119.66 113.13 1oww s GLN 82 Ca 0.70 -0.32 0.07 0.00 0.01 0.00 0.00 55.36 55.81 1oww s GLN 82 Cb -0.05 -0.68 -0.02 0.00 -1.01 0.00 0.00 33.01 31.26 1oww s GLN 82 CO 0.48 0.19 -0.24 -2.00 0.01 0.00 0.00 175.29 173.73 1oww s GLU 83 N -0.24 2.37 -0.07 2.91 2.12 -0.93 -5.01 118.70 119.86 1oww s GLU 83 Ca 0.03 -0.89 0.04 0.00 0.36 0.00 0.00 54.97 54.51 1oww s GLU 83 Cb -0.03 -2.14 -0.02 0.00 0.26 0.00 0.00 34.13 32.20 1oww s GLU 83 CO -0.00 0.48 -0.20 0.54 -0.54 0.00 0.00 175.26 175.54 1oww s VAL 84 N -0.41 2.55 -0.03 3.70 0.11 -1.26 -0.66 120.40 124.40 1oww s VAL 84 Ca 0.04 -0.89 0.06 0.00 -2.93 0.00 0.00 61.98 58.25 1oww s VAL 84 Cb -0.12 -1.98 -0.02 0.00 -1.53 0.00 0.00 36.38 32.73 1oww s VAL 84 CO 0.01 0.57 -0.19 -0.89 -3.33 0.00 0.00 175.10 171.27 1oww s THR 85 N -0.27 2.62 0.11 5.04 2.01 -0.69 -4.62 115.64 119.84 1oww s THR 85 Ca 0.00 -0.90 0.07 0.00 0.31 0.00 0.00 61.69 61.17 1oww s THR 85 Cb -0.13 -1.98 -0.03 0.00 0.01 0.00 0.00 72.50 70.36 1oww s THR 85 CO 0.03 0.58 -0.16 -0.13 -0.69 0.00 0.00 174.62 174.24 1oww s ARG 86 N -0.70 1.02 0.26 4.92 0.52 -1.26 -1.78 118.95 121.93 1oww s ARG 86 Ca 0.11 -1.15 -0.20 0.00 -0.52 0.00 0.00 55.73 53.96 1oww s ARG 86 Cb -0.10 -1.06 0.06 0.00 0.52 0.00 0.00 34.95 34.36 1oww s ARG 86 CO -0.00 0.23 0.89 -0.59 0.02 0.00 0.00 175.30 175.85 1oww s PHE 87 N -1.60 0.01 0.08 -0.53 -0.71 -0.75 -4.99 117.98 109.49 1oww s PHE 87 Ca 0.06 -0.50 0.03 0.00 -1.04 0.00 0.00 56.93 55.48 1oww s PHE 87 Cb -0.08 0.74 -0.03 0.00 -1.21 0.00 0.00 43.02 42.44 1oww s PHE 87 CO 0.04 -1.18 -0.10 -0.51 -1.34 0.00 0.00 175.22 172.12 1oww s ASP 88 N -3.13 1.34 0.20 1.98 1.01 -1.26 -2.13 116.67 114.69 1oww s ASP 88 Ca 0.16 -0.76 -0.04 0.00 0.71 0.00 0.00 52.55 52.62 1oww s ASP 88 Cb -0.04 0.01 -0.03 0.00 1.01 0.00 0.00 42.92 43.88 1oww s ASP 88 CO 0.07 -0.25 0.21 0.72 0.21 0.00 0.00 175.17 176.13 1oww s PHE 89 N -2.21 0.92 0.03 4.23 -0.71 -0.79 -4.92 117.98 114.54 1oww s PHE 89 Ca 0.02 -1.19 0.08 0.00 -1.04 0.00 0.00 56.93 54.80 1oww s PHE 89 Cb -0.04 -0.37 -0.02 0.00 -1.21 0.00 0.00 43.02 41.38 1oww s PHE 89 CO -0.00 -0.71 -0.24 0.95 -1.34 0.00 0.00 175.22 173.88 1oww s THR 90 N -4.11 1.92 -0.16 -4.49 -4.23 -1.26 -1.18 115.64 102.13 1oww s THR 90 Ca 0.33 -1.23 -0.01 0.00 -1.18 0.00 0.00 61.69 59.60 1oww s THR 90 Cb 0.05 -1.64 -0.01 0.00 1.34 0.00 0.00 72.50 72.25 1oww s THR 90 CO 0.10 0.37 -0.11 -0.89 -0.54 0.00 0.00 174.62 173.54 1oww s THR 91 N -0.73 3.05 0.09 3.99 2.01 -1.06 -4.99 115.64 118.00 1oww s THR 91 Ca 0.10 -0.64 -0.05 0.00 0.31 0.00 0.00 61.69 61.41 1oww s THR 91 Cb -0.09 -2.32 -0.02 0.00 0.01 0.00 0.00 72.50 70.08 1oww s THR 91 CO 0.01 0.49 0.12 0.28 -0.69 0.00 0.00 174.62 174.83 1oww s THR 92 N 0.82 0.15 -2.56 -0.82 -1.32 -1.26 -1.45 115.64 109.20 1oww s THR 92 Ca -0.04 -1.52 0.27 0.00 -1.21 0.00 0.00 61.69 59.20 1oww s THR 92 Cb -0.15 -1.58 0.50 0.00 -1.51 0.00 0.00 72.50 69.77 1oww s THR 92 CO 0.01 -0.68 1.68 -1.54 -2.21 0.00 0.00 174.62 171.88