#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1oww s GLY 2 N 0.00 -0.55 0.50 0.23 0.00 -1.26 -4.97 107.32 101.27 1oww s GLY 2 Ca 0.00 2.65 -0.22 0.00 0.00 0.00 0.00 44.72 47.15 1oww s GLY 2 CO 0.00 4.11 1.27 -4.14 0.00 0.00 0.00 173.10 174.34 1oww s PRO 3 N 2.99 3.43 0.74 2.90 0.02 -1.26 -4.89 135.00 138.93 1oww s PRO 3 Ca 0.15 2.03 -0.09 0.00 0.02 0.00 0.00 61.00 63.11 1oww s PRO 3 Cb -0.03 -2.34 0.06 0.00 0.02 0.00 0.00 34.50 32.21 1oww s PRO 3 CO -0.16 -0.89 1.08 0.14 -0.33 0.00 0.00 177.00 176.83 1oww s VAL 4 N -1.41 2.34 -0.52 3.83 -7.23 -1.26 -5.04 120.40 111.11 1oww s VAL 4 Ca 0.68 -0.10 -0.14 0.00 -1.81 0.00 0.00 61.98 60.61 1oww s VAL 4 Cb -0.35 -3.06 0.12 0.00 0.56 0.00 0.00 36.38 33.65 1oww s VAL 4 CO 0.42 -0.07 0.45 -1.61 -0.31 0.00 0.00 175.10 173.98 1oww s GLU 5 N -5.37 2.86 -0.10 4.82 2.02 -1.26 -4.96 118.70 116.71 1oww s GLU 5 Ca 0.60 -1.70 -0.02 0.00 0.02 0.00 0.00 54.97 53.87 1oww s GLU 5 Cb -0.11 -4.19 -0.03 0.00 0.10 0.00 0.00 34.13 29.90 1oww s GLU 5 CO 0.47 -1.28 -0.01 0.54 0.02 0.00 0.00 175.26 175.00 1oww s VAL 6 N 1.54 4.15 -0.08 2.63 0.11 -1.26 -1.06 120.40 126.43 1oww s VAL 6 Ca 0.04 -0.30 -0.05 0.00 -2.93 0.00 0.00 61.98 58.74 1oww s VAL 6 Cb -0.29 -2.76 0.03 0.00 -1.53 0.00 0.00 36.38 31.84 1oww s VAL 6 CO 0.02 0.58 0.20 0.12 -3.33 0.00 0.00 175.10 172.68 1oww s PHE 7 N -0.58 -0.24 0.49 1.54 5.36 -0.80 -5.00 117.98 118.75 1oww s PHE 7 Ca 0.09 0.60 -0.04 0.00 -0.96 0.00 0.00 56.93 56.63 1oww s PHE 7 Cb -0.12 0.02 -0.02 0.00 -0.34 0.00 0.00 43.02 42.56 1oww s PHE 7 CO 0.02 -0.17 0.76 0.96 -1.46 0.00 0.00 175.22 175.34 1oww s ILE 8 N 0.83 4.39 0.00 3.12 -4.36 -1.26 -2.94 121.20 120.99 1oww s ILE 8 Ca -0.06 -0.08 0.00 0.00 -0.26 0.00 0.00 60.65 60.25 1oww s ILE 8 Cb -0.08 -3.67 0.00 0.00 1.25 0.00 0.00 42.46 39.96 1oww s ILE 8 CO -0.05 -0.60 0.00 0.41 0.24 0.00 0.00 174.94 174.94 1oww n THR 9 N -2.25 0.00 0.00 8.37 -1.04 -1.26 -4.99 114.28 113.10 1oww n THR 9 Ca 0.01 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.02 1oww n THR 9 Cb 0.56 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.07 1oww n THR 9 CO 0.00 0.00 0.00 1.21 -0.64 0.00 0.00 175.07 175.64 1oww n GLU 10 N 0.00 0.00 -3.69 -2.82 0.00 -1.26 -5.10 120.64 107.76 1oww n GLU 10 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 57.16 57.02 1oww n GLU 10 Cb 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 31.44 31.35 1oww n GLU 10 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.13 177.05 1oww s THR 11 N 0.00 0.01 0.20 6.31 -1.32 -1.26 -5.11 115.64 114.47 1oww s THR 11 Ca 0.00 -0.09 -0.03 0.00 -1.21 0.00 0.00 61.69 60.36 1oww s THR 11 Cb 0.00 -0.71 0.05 0.00 -1.51 0.00 0.00 72.50 70.33 1oww s THR 11 CO 0.00 -0.05 0.25 -0.81 -2.21 0.00 0.00 174.62 171.81 1oww n PRO 12 N 2.32 -0.49 -1.43 7.08 -0.04 -1.26 -4.96 135.00 136.22 1oww n PRO 12 Ca -0.15 -0.40 -0.18 0.00 -0.04 0.00 0.00 63.50 62.73 1oww n PRO 12 Cb 0.57 -0.28 0.10 0.00 -0.04 0.00 0.00 33.50 33.84 1oww n PRO 12 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1oww n SER 13 N -3.21 4.41 -3.90 3.54 2.88 -1.26 -4.60 113.62 111.48 1oww n SER 13 Ca 0.03 -3.79 -0.30 0.00 -1.33 0.00 0.00 58.87 53.48 1oww n SER 13 Cb 0.12 -0.56 -0.15 0.00 -0.75 0.00 0.00 64.21 62.87 1oww n SER 13 CO 0.00 0.00 0.00 -1.10 -1.23 0.00 0.00 175.04 172.71 1oww s GLN 14 N -3.51 1.22 0.07 -1.46 -0.21 -1.26 -4.98 119.66 109.53 1oww s GLN 14 Ca 0.51 -1.43 0.23 0.00 0.02 0.00 0.00 55.36 54.68 1oww s GLN 14 Cb 0.42 -2.65 0.92 0.00 1.00 0.00 0.00 33.01 32.70 1oww s GLN 14 CO 0.01 -0.90 1.71 -2.30 -2.12 0.00 0.00 175.29 171.69 1oww n PRO 15 N 4.54 0.07 -0.08 2.91 -0.02 -1.26 -3.31 135.00 137.85 1oww n PRO 15 Ca -0.01 0.18 -0.10 0.00 -2.02 0.00 0.00 63.50 61.55 1oww n PRO 15 Cb 0.42 -1.60 -0.15 0.00 -0.02 0.00 0.00 33.50 32.15 1oww n PRO 15 CO 0.00 0.00 0.00 0.27 1.98 0.00 0.00 175.50 177.75 1oww n ASN 16 N -1.72 0.42 -4.46 2.55 0.23 -1.26 -3.18 115.26 107.84 1oww n ASN 16 Ca 0.05 0.12 -0.26 0.00 -0.53 0.00 0.00 54.58 53.96 1oww n ASN 16 Cb 0.27 0.56 -0.11 0.00 -2.08 0.00 0.00 39.78 38.43 1oww n ASN 16 CO 0.00 0.00 0.00 -0.55 -0.93 0.00 0.00 177.26 175.78 1oww s SER 17 N -5.76 3.57 -0.30 0.53 0.15 -1.21 -1.03 113.70 109.64 1oww s SER 17 Ca -0.10 -0.91 -0.03 0.00 0.70 0.00 0.00 55.95 55.60 1oww s SER 17 Cb 0.07 -0.31 0.11 0.00 -1.71 0.00 0.00 66.02 64.17 1oww s SER 17 CO 0.81 0.08 0.15 -2.28 1.20 0.00 0.00 173.24 173.21 1oww s HIS 18 N -2.03 0.32 0.16 3.44 2.46 -0.30 -4.69 115.29 114.66 1oww s HIS 18 Ca 0.25 -0.93 -0.29 0.00 0.47 0.00 0.00 55.06 54.56 1oww s HIS 18 Cb -0.07 -0.88 -0.07 0.00 -0.13 0.00 0.00 32.58 31.43 1oww s HIS 18 CO 0.12 -0.84 0.92 -1.25 -2.47 0.00 0.00 174.74 171.22 1oww s PRO 19 N 1.99 4.73 0.45 2.88 0.04 -1.26 -2.22 135.00 141.60 1oww s PRO 19 Ca 0.10 1.40 0.05 0.00 0.04 0.00 0.00 61.00 62.60 1oww s PRO 19 Cb -0.17 -3.33 -0.05 0.00 0.04 0.00 0.00 34.50 31.00 1oww s PRO 19 CO -0.32 0.38 0.05 0.96 0.04 0.00 0.00 177.00 178.11 1oww s ILE 20 N -0.59 1.79 0.09 0.56 -4.36 -0.85 -4.56 121.20 113.27 1oww s ILE 20 Ca 0.43 -1.93 -0.14 0.00 -0.26 0.00 0.00 60.65 58.75 1oww s ILE 20 Cb -0.24 -2.72 0.02 0.00 1.25 0.00 0.00 42.46 40.77 1oww s ILE 20 CO 0.30 0.00 0.32 0.00 0.24 0.00 0.00 174.94 175.79 1oww s GLN 21 N -3.81 0.93 0.13 0.37 -2.07 -1.15 -1.50 119.66 112.56 1oww s GLN 21 Ca 0.27 -0.70 -0.04 0.00 -1.82 0.00 0.00 55.36 53.07 1oww s GLN 21 Cb 0.06 0.40 -0.03 0.00 -1.09 0.00 0.00 33.01 32.35 1oww s GLN 21 CO 0.15 -0.33 0.13 1.67 -1.32 0.00 0.00 175.29 175.59 1oww s TRP 22 N -3.41 0.63 0.52 9.60 -2.14 -0.72 -1.91 118.94 121.51 1oww s TRP 22 Ca 0.01 -1.02 0.06 0.00 2.66 0.00 0.00 56.10 57.81 1oww s TRP 22 Cb 0.02 -0.30 0.03 0.00 -3.10 0.00 0.00 33.47 30.11 1oww s TRP 22 CO -0.09 -0.58 0.40 -0.80 -2.66 0.00 0.00 176.95 173.23 1oww s ASN 23 N -3.00 4.68 0.30 -2.66 0.01 -0.23 -4.80 114.94 109.25 1oww s ASN 23 Ca 0.19 -1.17 -0.20 0.00 -0.71 0.00 0.00 52.86 50.98 1oww s ASN 23 Cb 0.06 0.25 0.04 0.00 0.41 0.00 0.00 41.25 42.01 1oww s ASN 23 CO -0.01 -1.03 0.79 0.00 -1.51 0.00 0.00 177.10 175.34 1oww s ALA 24 N -2.72 -1.11 0.71 0.60 0.00 -1.26 -4.16 121.76 113.81 1oww s ALA 24 Ca 0.37 -0.43 -0.16 0.00 0.00 0.00 0.00 51.96 51.74 1oww s ALA 24 Cb -0.02 0.76 0.03 0.00 0.00 0.00 0.00 23.12 23.88 1oww s ALA 24 CO 0.23 -1.02 1.21 -2.14 0.00 0.00 0.00 175.76 174.03 1oww s PRO 25 N -3.14 2.30 -0.01 0.00 0.02 -1.26 -4.97 135.00 127.94 1oww s PRO 25 Ca 0.13 1.76 -0.15 0.00 0.02 0.00 0.00 61.00 62.77 1oww s PRO 25 Cb -0.05 -1.85 -0.34 0.00 0.02 0.00 0.00 34.50 32.28 1oww s PRO 25 CO 0.08 -1.72 0.86 0.37 -0.33 0.00 0.00 177.00 176.26 1oww h GLN 26 N -0.10 0.47 0.00 5.54 4.15 -2.02 -3.31 115.11 119.85 1oww h GLN 26 Ca -0.48 -0.81 0.00 0.00 0.77 0.00 0.00 58.65 58.13 1oww h GLN 26 Cb 1.30 0.30 0.00 0.00 0.21 0.00 0.00 27.48 29.29 1oww h GLN 26 CO 0.51 1.39 0.00 -2.30 -1.93 0.00 0.00 178.83 176.49 1oww n PRO 27 N -3.70 0.05 -2.49 -2.39 -0.02 -1.26 -4.90 135.00 120.30 1oww n PRO 27 Ca -0.20 0.23 -0.03 0.00 -2.02 0.00 0.00 63.50 61.48 1oww n PRO 27 Cb 1.08 -1.50 0.01 0.00 -0.02 0.00 0.00 33.50 33.07 1oww n PRO 27 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1oww n SER 28 N -1.45 -5.29 -0.65 2.55 2.88 -1.25 -4.96 113.62 105.45 1oww n SER 28 Ca 0.04 -0.17 0.12 0.00 -1.33 0.00 0.00 58.87 57.53 1oww n SER 28 Cb 0.15 -3.54 0.15 0.00 -0.75 0.00 0.00 64.21 60.23 1oww n SER 28 CO 0.00 0.00 0.00 1.57 -1.23 0.00 0.00 175.04 175.38 1oww n HIS 29 N -1.83 0.00 -4.63 0.66 -0.00 -1.26 -4.86 115.22 103.30 1oww n HIS 29 Ca -0.01 0.00 -0.34 0.00 -0.00 0.00 0.00 57.72 57.37 1oww n HIS 29 Cb 0.52 -0.01 -0.12 0.00 -0.00 0.00 0.00 29.99 30.38 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 -2.23 3.56 0.00 3.57 1.01 -1.26 -1.72 121.20 124.14 1oww s ILE 30 Ca 0.26 -0.51 0.00 0.00 0.00 0.00 0.00 60.65 60.40 1oww s ILE 30 Cb 0.19 -2.48 0.00 0.00 0.01 0.00 0.00 42.46 40.18 1oww s ILE 30 CO 0.43 0.56 0.00 -1.54 0.00 0.00 0.00 174.94 174.39 1oww n SER 31 N 2.78 0.00 -4.93 3.58 3.41 0.02 -4.78 113.62 113.70 1oww n SER 31 Ca -0.18 0.00 -0.23 0.00 -0.26 0.00 0.00 58.87 58.20 1oww n SER 31 Cb 0.53 0.00 0.05 0.00 -0.26 0.00 0.00 64.21 64.53 1oww n SER 31 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 1oww s LYS 32 N 0.00 2.35 -0.01 4.33 1.02 -1.15 -3.91 119.74 122.37 1oww s LYS 32 Ca 0.00 -0.64 0.03 0.00 0.02 0.00 0.00 55.97 55.38 1oww s LYS 32 Cb 0.00 -2.37 -0.01 0.00 -0.52 0.00 0.00 37.83 34.93 1oww s LYS 32 CO 0.00 -0.95 -0.10 0.71 -0.92 0.00 0.00 175.35 174.09 1oww s TYR 33 N -2.95 0.88 -0.05 3.18 2.02 -0.98 -1.91 117.35 117.53 1oww s TYR 33 Ca 0.59 -0.17 0.06 0.00 -0.37 0.00 0.00 57.07 57.18 1oww s TYR 33 Cb -0.10 -0.57 -0.01 0.00 -0.40 0.00 0.00 41.96 40.88 1oww s TYR 33 CO 0.41 -0.02 -0.23 0.42 -1.57 0.00 0.00 175.55 174.57 1oww s ILE 34 N -0.24 1.87 -0.08 2.71 1.01 0.21 -0.99 121.20 125.71 1oww s ILE 34 Ca 0.04 -0.97 0.02 0.00 0.00 0.00 0.00 60.65 59.74 1oww s ILE 34 Cb -0.04 -1.59 -0.02 0.00 0.01 0.00 0.00 42.46 40.82 1oww s ILE 34 CO -0.00 0.52 -0.12 -0.76 0.00 0.00 0.00 174.94 174.58 1oww s LEU 35 N -0.10 2.85 0.09 2.97 1.43 -0.91 -1.11 118.68 123.90 1oww s LEU 35 Ca -0.04 -0.19 0.05 0.00 -1.03 0.00 0.00 54.13 52.92 1oww s LEU 35 Cb -0.13 -1.61 -0.03 0.00 0.03 0.00 0.00 46.19 44.45 1oww s LEU 35 CO 0.03 0.30 -0.12 0.00 0.23 0.00 0.00 176.35 176.78 1oww s ARG 36 N -0.42 0.84 0.01 1.70 1.70 -0.39 -1.07 118.95 121.31 1oww s ARG 36 Ca 0.05 -1.05 -0.22 0.00 -0.47 0.00 0.00 55.73 54.05 1oww s ARG 36 Cb -0.12 -0.72 0.05 0.00 -0.57 0.00 0.00 34.95 33.59 1oww s ARG 36 CO 0.02 0.14 0.49 1.67 -1.08 0.00 0.00 175.30 176.54 1oww s TRP 37 N -1.76 -0.39 0.10 5.89 -2.14 -0.58 -1.33 118.94 118.72 1oww s TRP 37 Ca 0.01 0.55 -0.23 0.00 2.66 0.00 0.00 56.10 59.09 1oww s TRP 37 Cb -0.07 0.27 0.06 0.00 -3.10 0.00 0.00 33.47 30.63 1oww s TRP 37 CO 0.02 -0.56 0.56 -0.98 -2.66 0.00 0.00 176.95 173.33 1oww s ARG 38 N -1.83 1.16 -0.09 3.25 1.70 -0.77 -1.68 118.95 120.68 1oww s ARG 38 Ca -0.09 -0.35 -0.30 0.00 -0.47 0.00 0.00 55.73 54.52 1oww s ARG 38 Cb -0.02 0.53 -0.02 0.00 -0.57 0.00 0.00 34.95 34.87 1oww s ARG 38 CO 0.03 -0.46 1.17 -1.25 -1.08 0.00 0.00 175.30 173.70 1oww s PRO 39 N -3.10 4.34 -1.19 3.89 0.04 -1.26 -1.38 135.00 136.34 1oww s PRO 39 Ca -0.02 1.61 -0.22 0.00 0.04 0.00 0.00 61.00 62.41 1oww s PRO 39 Cb -0.00 -3.59 -0.07 0.00 0.04 0.00 0.00 34.50 30.88 1oww s PRO 39 CO -0.07 -0.47 1.91 1.17 0.04 0.00 0.00 177.00 179.58 1oww n LYS 40 N 5.41 1.82 0.01 4.56 4.81 -0.62 -3.54 118.16 130.60 1oww n LYS 40 Ca 0.11 -2.56 0.00 0.00 -0.87 0.00 0.00 58.31 54.99 1oww n LYS 40 Cb 0.46 -3.67 0.00 0.00 0.02 0.00 0.00 35.03 31.84 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 13.31 -0.14 -4.98 3.14 3.02 -1.26 -4.80 115.26 123.55 1oww n ASN 41 Ca 0.46 0.04 -0.20 0.00 -0.03 0.00 0.00 54.58 54.84 1oww n ASN 41 Cb 0.46 0.47 0.01 0.00 -0.61 0.00 0.00 39.78 40.12 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 -1.90 5.72 -0.45 6.41 0.01 -1.23 -5.06 113.70 117.20 1oww s SER 42 Ca 0.00 -0.08 0.09 0.00 1.31 0.00 0.00 55.95 57.27 1oww s SER 42 Cb 0.00 -1.11 0.32 0.00 0.21 0.00 0.00 66.02 65.44 1oww s SER 42 CO 0.00 -0.72 0.76 1.33 0.41 0.00 0.00 173.24 175.01 1oww n VAL 43 N -1.95 0.85 0.00 3.43 0.24 -1.26 -4.75 118.33 114.89 1oww n VAL 43 Ca 0.04 -4.82 0.00 0.00 -2.04 0.00 0.00 64.34 57.52 1oww n VAL 43 Cb 0.58 -1.02 0.00 0.00 -1.47 0.00 0.00 33.84 31.94 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 0.38 0.74 4.00 7.63 0.00 -1.26 -5.08 105.19 111.59 1oww n GLY 44 Ca 0.26 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 46.10 1oww n GLY 44 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1oww s ARG 45 N 1.43 2.75 0.37 1.61 0.52 -1.26 -5.13 118.95 119.24 1oww s ARG 45 Ca 0.00 -1.06 0.08 0.00 -0.52 0.00 0.00 55.73 54.22 1oww s ARG 45 Cb 0.00 -2.67 -0.04 0.00 0.52 0.00 0.00 34.95 32.76 1oww s ARG 45 CO 0.00 -0.40 0.17 -1.58 0.02 0.00 0.00 175.30 173.51 1oww s TRP 46 N -2.48 2.67 0.16 -0.53 0.52 -1.26 -4.86 118.94 113.14 1oww s TRP 46 Ca 0.55 -0.46 0.09 0.00 0.02 0.00 0.00 56.10 56.29 1oww s TRP 46 Cb -0.10 -1.79 -0.04 0.00 -1.15 0.00 0.00 33.47 30.39 1oww s TRP 46 CO 0.35 0.25 -0.11 0.15 0.02 0.00 0.00 176.95 177.61 1oww s LYS 47 N -3.89 2.02 0.10 4.98 1.02 -0.68 -5.01 119.74 118.29 1oww s LYS 47 Ca 0.40 -1.21 -0.15 0.00 0.02 0.00 0.00 55.97 55.02 1oww s LYS 47 Cb -0.00 -2.17 0.03 0.00 -0.52 0.00 0.00 37.83 35.16 1oww s LYS 47 CO 0.23 0.45 0.36 -1.83 -0.92 0.00 0.00 175.35 173.65 1oww s GLU 48 N -2.60 1.00 0.09 1.68 -1.05 -1.26 -1.53 118.70 115.03 1oww s GLU 48 Ca 0.23 -0.69 -0.01 0.00 -0.15 0.00 0.00 54.97 54.35 1oww s GLU 48 Cb -0.09 0.44 -0.04 0.00 -0.44 0.00 0.00 34.13 33.99 1oww s GLU 48 CO 0.14 -0.37 0.01 0.00 0.95 0.00 0.00 175.26 175.99 1oww s ALA 49 N -3.57 0.68 -0.14 -0.84 0.00 -0.23 -5.00 121.76 112.66 1oww s ALA 49 Ca 0.02 -1.34 0.02 0.00 0.00 0.00 0.00 51.96 50.66 1oww s ALA 49 Cb 0.02 0.57 0.01 0.00 0.00 0.00 0.00 23.12 23.72 1oww s ALA 49 CO -0.10 -0.43 -0.21 0.99 0.00 0.00 0.00 175.76 176.01 1oww s THR 50 N -3.98 2.17 -0.13 0.00 2.01 -1.26 -2.14 115.64 112.31 1oww s THR 50 Ca 0.16 -0.94 -0.02 0.00 0.31 0.00 0.00 61.69 61.19 1oww s THR 50 Cb 0.08 -1.87 -0.03 0.00 0.01 0.00 0.00 72.50 70.69 1oww s THR 50 CO -0.04 0.54 -0.04 -0.63 -0.69 0.00 0.00 174.62 173.76 1oww s ILE 51 N 0.79 3.92 0.97 1.82 1.09 -0.16 -5.02 121.20 124.61 1oww s ILE 51 Ca -0.07 -0.37 -0.11 0.00 -1.10 0.00 0.00 60.65 59.00 1oww s ILE 51 Cb -0.16 -2.68 0.17 0.00 -1.06 0.00 0.00 42.46 38.74 1oww s ILE 51 CO -0.01 0.53 1.09 -2.84 -0.10 0.00 0.00 174.94 173.61 1oww s PRO 52 N -0.08 0.65 0.33 2.79 0.02 -1.26 -2.32 135.00 135.12 1oww s PRO 52 Ca 0.02 1.10 0.26 0.00 0.02 0.00 0.00 61.00 62.40 1oww s PRO 52 Cb -0.13 -1.72 0.87 0.00 0.02 0.00 0.00 34.50 33.54 1oww s PRO 52 CO 0.03 -2.74 1.76 0.78 -0.33 0.00 0.00 177.00 176.50 1oww h GLY 53 N -1.92 0.00 1.65 0.52 0.00 -1.91 -3.06 103.07 98.34 1oww h GLY 53 Ca -0.50 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 46.66 1oww h GLY 53 CO 0.49 0.00 -0.99 1.12 0.00 0.00 0.00 176.54 177.16 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 0.64 0.00 -0.06 0.00 2.57 0.00 0.00 27.41 30.56 1oww h HIS 54 CO 0.00 0.71 -0.00 -0.51 -3.07 0.00 0.00 177.93 175.06 1oww s LEU 55 N -6.33 4.33 0.00 6.12 1.43 -1.16 -4.94 118.68 118.13 1oww s LEU 55 Ca 0.01 1.07 0.07 0.00 -1.03 0.00 0.00 54.13 54.25 1oww s LEU 55 Cb 0.09 -2.93 0.16 0.00 0.03 0.00 0.00 46.19 43.54 1oww s LEU 55 CO 0.79 -0.03 1.07 -0.46 0.23 0.00 0.00 176.35 177.95 1oww n ASN 56 N 3.50 2.37 -4.11 2.29 0.23 -1.26 -4.75 115.26 113.53 1oww n ASN 56 Ca -0.04 -1.85 -0.08 0.00 -0.53 0.00 0.00 54.58 52.08 1oww n ASN 56 Cb 0.51 -0.11 -0.10 0.00 -2.08 0.00 0.00 39.78 38.00 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 -0.91 0.59 0.33 0.53 1.04 -1.26 -1.76 113.70 112.26 1oww s SER 57 Ca 0.13 -1.02 0.07 0.00 0.48 0.00 0.00 55.95 55.61 1oww s SER 57 Cb 0.07 0.19 -0.03 0.00 0.10 0.00 0.00 66.02 66.35 1oww s SER 57 CO 0.10 -0.59 0.26 -0.47 0.98 0.00 0.00 173.24 173.51 1oww s TYR 58 N -3.88 1.74 -0.26 5.02 5.04 -0.56 -4.97 117.35 119.47 1oww s TYR 58 Ca 0.09 -1.61 -0.03 0.00 -2.44 0.00 0.00 57.07 53.08 1oww s TYR 58 Cb 0.07 -0.76 0.11 0.00 0.35 0.00 0.00 41.96 41.74 1oww s TYR 58 CO -0.08 -0.80 0.22 0.99 -1.34 0.00 0.00 175.55 174.54 1oww s THR 59 N -3.45 -0.28 -0.48 4.34 2.01 -1.26 -2.01 115.64 114.50 1oww s THR 59 Ca 0.39 -0.42 -0.18 0.00 0.31 0.00 0.00 61.69 61.78 1oww s THR 59 Cb 0.03 -0.87 0.05 0.00 0.01 0.00 0.00 72.50 71.72 1oww s THR 59 CO 0.26 -0.44 0.56 -0.63 -0.69 0.00 0.00 174.62 173.68 1oww s ILE 60 N 2.28 4.96 0.31 1.82 1.01 -0.94 -4.95 121.20 125.69 1oww s ILE 60 Ca 0.08 -0.52 0.07 0.00 0.00 0.00 0.00 60.65 60.28 1oww s ILE 60 Cb -0.15 -4.22 -0.02 0.00 0.01 0.00 0.00 42.46 38.07 1oww s ILE 60 CO -0.26 -0.69 0.34 -0.54 0.00 0.00 0.00 174.94 173.78 1oww s LYS 61 N 2.41 2.95 0.00 2.79 1.02 -1.26 -1.15 119.74 126.49 1oww s LYS 61 Ca 0.13 -1.11 0.00 0.00 0.02 0.00 0.00 55.97 55.01 1oww s LYS 61 Cb -0.19 -2.64 0.00 0.00 -0.52 0.00 0.00 37.83 34.48 1oww s LYS 61 CO 0.12 0.17 0.00 0.41 -0.92 0.00 0.00 175.35 175.13 1oww n GLY 62 N -1.43 0.70 3.73 -3.33 0.00 -0.94 -4.99 105.19 98.94 1oww n GLY 62 Ca -0.03 -0.26 -0.32 0.00 0.00 0.00 0.00 46.02 45.41 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 -0.71 2.42 0.24 0.99 1.43 -0.20 -5.07 118.68 117.77 1oww s LEU 63 Ca 0.00 -1.59 0.11 0.00 -1.03 0.00 0.00 54.13 51.62 1oww s LEU 63 Cb 0.00 -0.77 -0.05 0.00 0.03 0.00 0.00 46.19 45.40 1oww s LEU 63 CO 0.00 -0.77 -0.21 -0.54 0.23 0.00 0.00 176.35 175.06 1oww s LYS 64 N -3.85 1.57 0.73 1.70 1.02 -1.26 -4.46 119.74 115.19 1oww s LYS 64 Ca 0.12 -1.65 -0.11 0.00 0.02 0.00 0.00 55.97 54.34 1oww s LYS 64 Cb 0.03 -1.71 0.03 0.00 -0.52 0.00 0.00 37.83 35.66 1oww s LYS 64 CO 0.06 0.34 1.10 -1.25 -0.92 0.00 0.00 175.35 174.68 1oww s PRO 65 N -3.20 2.66 -1.91 -1.68 0.04 -1.19 -4.43 135.00 125.28 1oww s PRO 65 Ca 0.25 0.51 0.00 0.00 0.04 0.00 0.00 61.00 61.81 1oww s PRO 65 Cb -0.06 -1.99 0.00 0.00 0.04 0.00 0.00 34.50 32.49 1oww s PRO 65 CO 0.12 -1.19 0.00 0.41 0.04 0.00 0.00 177.00 176.38 1oww n GLY 66 N -2.76 0.68 3.14 0.56 0.00 -0.58 -4.89 105.19 101.35 1oww n GLY 66 Ca 0.07 -0.05 -0.19 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.88 1.08 -0.12 1.61 0.11 -1.14 -5.04 120.40 114.02 1oww s VAL 67 Ca 0.00 -1.06 -0.13 0.00 -2.93 0.00 0.00 61.98 57.86 1oww s VAL 67 Cb 0.00 -1.00 -0.05 0.00 -1.53 0.00 0.00 36.38 33.81 1oww s VAL 67 CO 0.00 -0.06 0.31 0.54 -3.33 0.00 0.00 175.10 172.55 1oww s VAL 68 N -0.96 5.27 0.10 2.04 0.11 -1.26 -2.53 120.40 123.16 1oww s VAL 68 Ca 0.00 0.58 0.07 0.00 -2.93 0.00 0.00 61.98 59.70 1oww s VAL 68 Cb -0.08 -3.63 -0.04 0.00 -1.53 0.00 0.00 36.38 31.10 1oww s VAL 68 CO 0.01 0.46 -0.10 -0.31 -3.33 0.00 0.00 175.10 171.83 1oww s TYR 69 N -0.07 2.74 -0.11 1.54 2.02 -0.44 -1.59 117.35 121.43 1oww s TYR 69 Ca 0.18 -0.15 -0.06 0.00 -0.37 0.00 0.00 57.07 56.67 1oww s TYR 69 Cb -0.14 -1.44 -0.04 0.00 -0.40 0.00 0.00 41.96 39.94 1oww s TYR 69 CO 0.06 0.42 0.12 -1.83 -1.57 0.00 0.00 175.55 172.75 1oww s GLU 70 N -2.14 3.37 0.03 -0.62 -1.05 -0.48 -2.00 118.70 115.81 1oww s GLU 70 Ca 0.21 -0.17 0.02 0.00 -0.15 0.00 0.00 54.97 54.87 1oww s GLU 70 Cb -0.11 -3.13 -0.02 0.00 -0.44 0.00 0.00 34.13 30.43 1oww s GLU 70 CO 0.13 0.77 -0.06 0.20 0.95 0.00 0.00 175.26 177.25 1oww s GLY 71 N -1.01 0.41 -0.01 -3.83 0.00 -0.90 -1.85 107.32 100.13 1oww s GLY 71 Ca 0.15 -0.66 0.00 0.00 0.00 0.00 0.00 44.72 44.21 1oww s GLY 71 CO 0.04 -0.71 -0.00 1.20 0.00 0.00 0.00 173.10 173.63 1oww s GLN 72 N -1.40 0.14 -0.36 2.90 -0.21 -0.44 -2.05 119.66 118.23 1oww s GLN 72 Ca -0.10 0.02 -0.01 0.00 0.02 0.00 0.00 55.36 55.28 1oww s GLN 72 Cb -0.09 -0.23 0.09 0.00 1.00 0.00 0.00 33.01 33.78 1oww s GLN 72 CO -0.00 -0.04 0.11 -1.17 -2.12 0.00 0.00 175.29 172.07 1oww s LEU 73 N 0.42 4.73 -0.23 2.90 2.96 -0.30 -1.26 118.68 127.90 1oww s LEU 73 Ca -0.04 -1.80 -0.18 0.00 -0.22 0.00 0.00 54.13 51.89 1oww s LEU 73 Cb -0.06 -1.76 -0.03 0.00 0.50 0.00 0.00 46.19 44.84 1oww s LEU 73 CO -0.01 -0.43 0.52 -0.63 -1.32 0.00 0.00 176.35 174.49 1oww s ILE 74 N 1.14 5.08 -0.26 6.68 1.01 -0.27 -1.60 121.20 133.00 1oww s ILE 74 Ca 0.04 0.92 -0.03 0.00 0.00 0.00 0.00 60.65 61.59 1oww s ILE 74 Cb -0.21 -3.84 0.02 0.00 0.01 0.00 0.00 42.46 38.44 1oww s ILE 74 CO -0.04 0.13 -0.03 -0.94 0.00 0.00 0.00 174.94 174.06 1oww s SER 75 N 1.35 4.47 -0.07 3.58 1.04 -0.66 -0.62 113.70 122.79 1oww s SER 75 Ca 0.23 -0.84 -0.19 0.00 0.48 0.00 0.00 55.95 55.62 1oww s SER 75 Cb -0.15 -1.70 -0.04 0.00 0.10 0.00 0.00 66.02 64.22 1oww s SER 75 CO 0.09 -0.14 0.54 -0.63 0.98 0.00 0.00 173.24 174.08 1oww s ILE 76 N 1.36 5.08 0.31 -1.02 1.09 -0.80 -1.75 121.20 125.47 1oww s ILE 76 Ca 0.01 1.10 -0.18 0.00 -1.10 0.00 0.00 60.65 60.47 1oww s ILE 76 Cb -0.17 -3.87 -0.09 0.00 -1.06 0.00 0.00 42.46 37.27 1oww s ILE 76 CO -0.03 0.35 0.79 -1.10 -0.10 0.00 0.00 174.94 174.85 1oww s GLN 77 N 0.33 4.16 0.00 2.79 -0.21 -0.70 -0.80 119.66 125.23 1oww s GLN 77 Ca 0.29 0.86 -0.01 0.00 0.02 0.00 0.00 55.36 56.52 1oww s GLN 77 Cb -0.16 -2.55 -0.04 0.00 1.00 0.00 0.00 33.01 31.26 1oww s GLN 77 CO 0.13 0.21 1.90 0.94 -2.12 0.00 0.00 175.29 176.35 1oww n GLN 78 N -0.02 0.97 -0.30 2.91 7.27 -0.70 -3.00 117.38 124.52 1oww n GLN 78 Ca 0.02 -0.14 0.00 0.00 0.07 0.00 0.00 57.00 56.95 1oww n GLN 78 Cb 0.52 -1.23 0.00 0.00 2.41 0.00 0.00 30.24 31.94 1oww n GLN 78 CO 0.00 0.00 0.00 0.98 0.07 0.00 0.00 177.06 178.11 1oww n TYR 79 N 1.76 0.00 0.00 3.69 9.36 -1.26 -5.01 117.16 125.71 1oww n TYR 79 Ca 0.06 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.28 1oww n TYR 79 Cb 0.47 0.13 0.00 0.00 -0.63 0.00 0.00 39.34 39.31 1oww n TYR 79 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1oww n GLY 80 N 0.00 3.07 3.92 2.98 0.00 -1.16 -5.02 105.19 108.99 1oww n GLY 80 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 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 -1.98 2.35 0.01 1.61 3.76 -1.26 -4.91 115.29 114.87 1oww s HIS 81 Ca 0.00 0.47 0.01 0.00 -0.15 0.00 0.00 55.06 55.39 1oww s HIS 81 Cb 0.00 -3.65 -0.01 0.00 1.11 0.00 0.00 32.58 30.03 1oww s HIS 81 CO 0.00 -2.04 -0.03 -0.65 -0.85 0.00 0.00 174.74 171.17 1oww s GLN 82 N -5.61 0.27 0.16 1.40 -0.21 -1.26 -1.73 119.66 112.68 1oww s GLN 82 Ca 0.66 -0.39 0.07 0.00 0.02 0.00 0.00 55.36 55.72 1oww s GLN 82 Cb -0.08 -0.07 -0.04 0.00 1.00 0.00 0.00 33.01 33.82 1oww s GLN 82 CO 0.49 0.01 -0.02 -1.21 -2.12 0.00 0.00 175.29 172.44 1oww s GLU 83 N -0.85 2.35 -0.03 2.91 2.02 -0.72 -4.22 118.70 120.17 1oww s GLU 83 Ca -0.08 -1.09 0.05 0.00 0.02 0.00 0.00 54.97 53.87 1oww s GLU 83 Cb -0.06 -2.35 -0.01 0.00 0.10 0.00 0.00 34.13 31.82 1oww s GLU 83 CO -0.00 0.47 -0.16 0.54 0.02 0.00 0.00 175.26 176.12 1oww s VAL 84 N -1.64 1.34 -0.07 2.63 0.11 -1.26 -1.65 120.40 119.86 1oww s VAL 84 Ca 0.26 -0.69 0.03 0.00 -2.93 0.00 0.00 61.98 58.65 1oww s VAL 84 Cb -0.10 -1.13 0.01 0.00 -1.53 0.00 0.00 36.38 33.63 1oww s VAL 84 CO 0.18 0.38 -0.15 -0.89 -3.33 0.00 0.00 175.10 171.29 1oww s THR 85 N -0.15 1.31 0.08 5.04 2.01 -0.62 -4.25 115.64 119.06 1oww s THR 85 Ca 0.01 -0.60 0.07 0.00 0.31 0.00 0.00 61.69 61.48 1oww s THR 85 Cb -0.09 -1.17 -0.03 0.00 0.01 0.00 0.00 72.50 71.22 1oww s THR 85 CO 0.01 0.39 -0.18 -0.13 -0.69 0.00 0.00 174.62 174.02 1oww s ARG 86 N 0.50 1.05 0.26 4.92 0.52 -1.26 -1.14 118.95 123.80 1oww s ARG 86 Ca -0.13 -1.04 -0.20 0.00 -0.52 0.00 0.00 55.73 53.84 1oww s ARG 86 Cb -0.15 -1.20 0.07 0.00 0.52 0.00 0.00 34.95 34.18 1oww s ARG 86 CO 0.04 0.28 0.93 -0.59 0.02 0.00 0.00 175.30 175.99 1oww s PHE 87 N -1.11 0.08 0.09 -0.53 -0.12 -0.87 -5.02 117.98 110.49 1oww s PHE 87 Ca 0.04 -0.58 0.04 0.00 -0.05 0.00 0.00 56.93 56.38 1oww s PHE 87 Cb -0.10 0.75 -0.03 0.00 -0.63 0.00 0.00 43.02 43.01 1oww s PHE 87 CO 0.03 -1.18 -0.11 -0.51 -0.05 0.00 0.00 175.22 173.40 1oww s ASP 88 N -3.25 1.50 0.16 1.98 1.01 -1.26 -2.11 116.67 114.71 1oww s ASP 88 Ca 0.19 -0.76 -0.04 0.00 0.71 0.00 0.00 52.55 52.65 1oww s ASP 88 Cb -0.04 -0.01 -0.03 0.00 1.01 0.00 0.00 42.92 43.86 1oww s ASP 88 CO 0.08 -0.22 0.15 0.72 0.21 0.00 0.00 175.17 176.11 1oww s PHE 89 N -2.16 0.80 0.00 4.23 -0.71 -0.85 -4.93 117.98 114.37 1oww s PHE 89 Ca 0.03 -1.13 0.08 0.00 -1.04 0.00 0.00 56.93 54.88 1oww s PHE 89 Cb -0.05 -0.36 -0.02 0.00 -1.21 0.00 0.00 43.02 41.38 1oww s PHE 89 CO 0.01 -0.63 -0.26 0.95 -1.34 0.00 0.00 175.22 173.95 1oww s THR 90 N -4.06 2.08 -0.20 -4.49 -4.23 -1.26 -1.33 115.64 102.15 1oww s THR 90 Ca 0.26 -1.22 -0.02 0.00 -1.18 0.00 0.00 61.69 59.54 1oww s THR 90 Cb 0.06 -1.75 0.00 0.00 1.34 0.00 0.00 72.50 72.16 1oww s THR 90 CO 0.04 0.50 -0.12 -0.89 -0.54 0.00 0.00 174.62 173.62 1oww s THR 91 N -0.68 2.75 0.11 3.99 2.01 -1.05 -4.92 115.64 117.84 1oww s THR 91 Ca 0.11 -0.70 0.00 0.00 0.31 0.00 0.00 61.69 61.40 1oww s THR 91 Cb -0.10 -2.21 0.00 0.00 0.01 0.00 0.00 72.50 70.20 1oww s THR 91 CO 0.00 0.48 0.00 1.07 -0.69 0.00 0.00 174.62 175.48 1oww n THR 92 N 4.70 0.00 -0.60 -0.82 5.66 -1.26 -1.53 114.28 120.43 1oww n THR 92 Ca -0.19 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 60.81 1oww n THR 92 Cb 0.50 -0.11 0.00 0.00 -1.55 0.00 0.00 70.33 69.18 1oww n THR 92 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 175.07 170.82