#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 -0.57 3.77 0.23 0.00 -1.26 -5.12 105.19 102.25 1oww n GLY 2 Ca 0.00 -0.74 -0.41 0.00 0.00 0.00 0.00 46.02 44.87 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 -1.22 4.15 0.52 1.61 0.02 -1.26 -4.77 135.00 134.05 1oww s PRO 3 Ca 0.00 2.51 -0.17 0.00 0.02 0.00 0.00 61.00 63.36 1oww s PRO 3 Cb 0.00 -2.99 -0.08 0.00 0.02 0.00 0.00 34.50 31.45 1oww s PRO 3 CO 0.00 -0.48 0.99 0.08 -0.33 0.00 0.00 177.00 177.26 1oww s VAL 4 N -1.00 4.46 -0.64 3.83 1.01 -1.26 -5.01 120.40 121.79 1oww s VAL 4 Ca 0.53 1.20 -0.14 0.00 0.00 0.00 0.00 61.98 63.57 1oww s VAL 4 Cb -0.45 -3.68 0.16 0.00 0.00 0.00 0.00 36.38 32.40 1oww s VAL 4 CO 0.60 -0.66 0.57 -1.61 0.00 0.00 0.00 175.10 174.00 1oww s GLU 5 N -4.03 3.12 0.03 2.72 0.41 -1.01 -4.98 118.70 114.96 1oww s GLU 5 Ca 0.59 -2.02 0.09 0.00 -0.41 0.00 0.00 54.97 53.22 1oww s GLU 5 Cb -0.10 -4.27 -0.03 0.00 -1.78 0.00 0.00 34.13 27.95 1oww s GLU 5 CO 0.31 -1.29 -0.26 0.54 -0.49 0.00 0.00 175.26 174.07 1oww s VAL 6 N 0.99 2.06 0.97 2.63 0.11 -1.26 -1.17 120.40 124.73 1oww s VAL 6 Ca 0.09 -1.29 -0.13 0.00 -2.93 0.00 0.00 61.98 57.72 1oww s VAL 6 Cb -0.22 -1.75 0.17 0.00 -1.53 0.00 0.00 36.38 33.05 1oww s VAL 6 CO -0.02 0.41 1.14 0.12 -3.33 0.00 0.00 175.10 173.42 1oww s PHE 7 N -0.74 2.11 0.00 1.54 5.36 -0.85 -5.02 117.98 120.38 1oww s PHE 7 Ca 0.11 0.79 0.00 0.00 -0.96 0.00 0.00 56.93 56.87 1oww s PHE 7 Cb -0.10 -3.43 0.00 0.00 -0.34 0.00 0.00 43.02 39.15 1oww s PHE 7 CO 0.01 -2.69 0.00 1.51 -1.46 0.00 0.00 175.22 172.59 1oww n ILE 8 N -3.98 0.00 -2.18 3.12 0.13 -1.26 -4.91 119.36 110.28 1oww n ILE 8 Ca 0.08 0.00 -0.32 0.00 -1.10 0.00 0.00 62.75 61.40 1oww n ILE 8 Cb 0.59 -0.34 -0.04 0.00 -0.84 0.00 0.00 39.64 39.01 1oww n ILE 8 CO 0.00 0.00 0.00 0.28 2.80 0.00 0.00 176.55 179.63 1oww s THR 9 N 1.35 3.55 -2.30 9.51 -1.32 -1.26 -4.81 115.64 120.35 1oww s THR 9 Ca 0.00 -0.31 0.30 0.00 -1.21 0.00 0.00 61.69 60.46 1oww s THR 9 Cb 0.00 -4.26 0.69 0.00 -1.51 0.00 0.00 72.50 67.42 1oww s THR 9 CO 0.00 -1.20 1.94 -1.84 -2.21 0.00 0.00 174.62 171.31 1oww n GLU 10 N 8.95 1.40 -2.97 7.08 0.28 -1.26 -4.82 120.64 129.29 1oww n GLU 10 Ca 0.33 -0.58 -0.40 0.00 -0.16 0.00 0.00 57.16 56.36 1oww n GLU 10 Cb 0.49 -1.49 -0.05 0.00 1.43 0.00 0.00 31.44 31.82 1oww n GLU 10 CO 0.00 0.00 0.00 0.95 -0.16 0.00 0.00 177.13 177.92 1oww s THR 11 N -2.00 4.69 -0.00 3.84 -4.23 -1.26 -5.01 115.64 111.68 1oww s THR 11 Ca 0.42 1.65 -0.00 0.00 -1.18 0.00 0.00 61.69 62.58 1oww s THR 11 Cb 0.21 -4.12 -0.00 0.00 1.34 0.00 0.00 72.50 69.93 1oww s THR 11 CO 0.35 0.38 0.40 1.55 -0.54 0.00 0.00 174.62 176.75 1oww h PRO 12 N 5.55 -0.01 -2.77 3.99 0.13 -1.92 -3.46 132.00 133.52 1oww h PRO 12 Ca -0.44 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.36 1oww h PRO 12 Cb 1.21 0.00 -0.37 0.00 0.13 0.00 0.00 31.00 31.97 1oww h PRO 12 CO 0.70 -0.01 -0.65 -1.12 -0.23 0.00 0.00 178.00 176.70 1oww s SER 13 N -2.64 1.35 -0.12 1.44 0.01 -1.26 -4.74 113.70 107.74 1oww s SER 13 Ca -0.00 -0.12 -0.04 0.00 1.31 0.00 0.00 55.95 57.10 1oww s SER 13 Cb 0.00 0.26 0.05 0.00 0.21 0.00 0.00 66.02 66.54 1oww s SER 13 CO 0.00 -0.31 0.08 -1.10 0.41 0.00 0.00 173.24 172.33 1oww s GLN 14 N 2.29 0.01 0.19 12.44 -1.52 -1.26 -5.00 119.66 126.80 1oww s GLN 14 Ca 0.05 0.10 0.25 0.00 -1.95 0.00 0.00 55.36 53.81 1oww s GLN 14 Cb -0.15 -1.33 0.65 0.00 -0.22 0.00 0.00 33.01 31.96 1oww s GLN 14 CO -0.10 -0.54 1.63 -0.35 -0.25 0.00 0.00 175.29 175.68 1oww n PRO 15 N 5.29 0.28 0.00 2.91 -0.04 -1.26 -3.27 135.00 138.91 1oww n PRO 15 Ca -0.06 0.18 0.00 0.00 -0.04 0.00 0.00 63.50 63.59 1oww n PRO 15 Cb 0.49 -1.78 0.00 0.00 -0.04 0.00 0.00 33.50 32.18 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 -2.24 3.80 -4.47 3.54 6.94 -1.26 -2.85 115.26 118.72 1oww n ASN 16 Ca 0.05 0.00 -0.28 0.00 -0.02 0.00 0.00 54.58 54.32 1oww n ASN 16 Cb 0.44 0.17 -0.11 0.00 -2.36 0.00 0.00 39.78 37.91 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 -3.43 3.72 -0.24 0.53 1.04 -1.26 -1.40 113.70 112.67 1oww s SER 17 Ca 0.00 -0.67 -0.03 0.00 0.48 0.00 0.00 55.95 55.73 1oww s SER 17 Cb 0.00 -0.44 0.11 0.00 0.10 0.00 0.00 66.02 65.79 1oww s SER 17 CO 0.00 0.16 0.25 -2.28 0.98 0.00 0.00 173.24 172.34 1oww s HIS 18 N -1.32 -0.32 0.31 5.02 2.46 -0.56 -4.70 115.29 116.18 1oww s HIS 18 Ca 0.19 0.06 -0.28 0.00 0.47 0.00 0.00 55.06 55.50 1oww s HIS 18 Cb -0.10 -0.41 -0.09 0.00 -0.13 0.00 0.00 32.58 31.85 1oww s HIS 18 CO 0.10 -0.72 1.00 -1.25 -2.47 0.00 0.00 174.74 171.40 1oww s PRO 19 N 2.33 4.59 -0.10 2.88 0.04 -1.26 -2.09 135.00 141.39 1oww s PRO 19 Ca 0.08 1.52 -0.05 0.00 0.04 0.00 0.00 61.00 62.59 1oww s PRO 19 Cb -0.15 -2.97 -0.04 0.00 0.04 0.00 0.00 34.50 31.38 1oww s PRO 19 CO -0.20 0.25 0.08 0.42 0.04 0.00 0.00 177.00 177.59 1oww s ILE 20 N -1.40 5.01 -0.02 0.56 -1.09 -1.13 -4.76 121.20 118.37 1oww s ILE 20 Ca 0.48 0.01 0.03 0.00 -2.23 0.00 0.00 60.65 58.95 1oww s ILE 20 Cb -0.24 -3.16 -0.00 0.00 -1.58 0.00 0.00 42.46 37.48 1oww s ILE 20 CO 0.31 0.61 -0.12 -1.58 -1.23 0.00 0.00 174.94 172.93 1oww s GLN 21 N -0.98 1.11 0.15 2.79 -0.44 -1.26 -1.12 119.66 119.91 1oww s GLN 21 Ca 0.14 -0.43 -0.02 0.00 -2.50 0.00 0.00 55.36 52.56 1oww s GLN 21 Cb -0.12 -1.04 -0.04 0.00 -1.64 0.00 0.00 33.01 30.18 1oww s GLN 21 CO 0.03 0.22 0.09 1.67 0.50 0.00 0.00 175.29 177.80 1oww s TRP 22 N -0.10 0.89 -0.03 1.67 -2.14 -0.99 -2.00 118.94 116.25 1oww s TRP 22 Ca 0.01 -1.23 0.01 0.00 2.66 0.00 0.00 56.10 57.55 1oww s TRP 22 Cb -0.07 -0.46 0.02 0.00 -3.10 0.00 0.00 33.47 29.86 1oww s TRP 22 CO 0.00 -0.56 -0.02 -0.80 -2.66 0.00 0.00 176.95 172.91 1oww s ASN 23 N -3.07 0.52 0.38 -2.66 0.01 -0.32 -4.74 114.94 105.06 1oww s ASN 23 Ca 0.27 -0.06 0.07 0.00 -0.71 0.00 0.00 52.86 52.43 1oww s ASN 23 Cb 0.07 -0.22 -0.01 0.00 0.41 0.00 0.00 41.25 41.49 1oww s ASN 23 CO 0.04 -0.05 0.41 0.00 -1.51 0.00 0.00 177.10 175.98 1oww s ALA 24 N 0.71 4.12 0.79 0.60 0.00 -1.26 -2.42 121.76 124.30 1oww s ALA 24 Ca -0.08 -1.69 -0.12 0.00 0.00 0.00 0.00 51.96 50.07 1oww s ALA 24 Cb -0.11 -1.31 0.07 0.00 0.00 0.00 0.00 23.12 21.77 1oww s ALA 24 CO -0.01 -0.13 1.12 -2.14 0.00 0.00 0.00 175.76 174.61 1oww s PRO 25 N -4.14 1.98 -0.09 0.00 0.02 -1.26 -5.01 135.00 126.50 1oww s PRO 25 Ca 0.47 1.39 -0.20 0.00 0.02 0.00 0.00 61.00 62.67 1oww s PRO 25 Cb -0.07 -1.85 -0.28 0.00 0.02 0.00 0.00 34.50 32.32 1oww s PRO 25 CO 0.29 -1.89 0.71 0.37 -0.33 0.00 0.00 177.00 176.15 1oww h GLN 26 N -1.05 0.23 -7.32 5.54 4.15 -2.01 -3.48 115.11 111.17 1oww h GLN 26 Ca -0.44 -0.39 -0.48 0.00 0.77 0.00 0.00 58.65 58.10 1oww h GLN 26 Cb 1.25 0.15 0.15 0.00 0.21 0.00 0.00 27.48 29.24 1oww h GLN 26 CO 0.49 1.19 0.24 -2.14 -1.93 0.00 0.00 178.83 176.67 1oww s PRO 27 N -2.42 1.19 -0.09 -2.39 0.02 -1.26 -4.96 135.00 125.09 1oww s PRO 27 Ca -0.17 0.90 -0.30 0.00 0.02 0.00 0.00 61.00 61.45 1oww s PRO 27 Cb 0.02 -1.79 -0.02 0.00 0.02 0.00 0.00 34.50 32.72 1oww s PRO 27 CO 0.78 -2.31 1.15 -1.54 -0.33 0.00 0.00 177.00 174.75 1oww s SER 28 N -3.31 7.09 0.00 2.53 1.04 -1.26 -4.48 113.70 115.31 1oww s SER 28 Ca 0.64 1.71 0.00 0.00 0.48 0.00 0.00 55.95 58.78 1oww s SER 28 Cb -0.19 -2.55 0.00 0.00 0.10 0.00 0.00 66.02 63.38 1oww s SER 28 CO 0.57 -0.57 0.00 1.57 0.98 0.00 0.00 173.24 175.79 1oww n HIS 29 N 5.35 -0.18 -5.15 5.02 -0.00 -1.26 -5.11 115.22 113.89 1oww n HIS 29 Ca 0.11 0.00 -0.32 0.00 -0.00 0.00 0.00 57.72 57.51 1oww n HIS 29 Cb 0.47 0.04 -0.15 0.00 -0.00 0.00 0.00 29.99 30.34 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 -1.28 2.37 0.00 3.57 1.01 -1.26 -4.31 121.20 121.29 1oww s ILE 30 Ca 0.00 -0.96 0.00 0.00 0.00 0.00 0.00 60.65 59.69 1oww s ILE 30 Cb 0.00 -1.88 0.00 0.00 0.01 0.00 0.00 42.46 40.59 1oww s ILE 30 CO 0.00 0.57 0.00 -1.54 0.00 0.00 0.00 174.94 173.97 1oww n SER 31 N 2.80 0.00 -4.92 3.58 3.41 -0.47 -5.00 113.62 113.01 1oww n SER 31 Ca -0.17 0.00 -0.26 0.00 -0.26 0.00 0.00 58.87 58.18 1oww n SER 31 Cb 0.52 0.00 0.05 0.00 -0.26 0.00 0.00 64.21 64.52 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 2.56 -0.04 4.33 1.02 -1.13 -4.21 119.74 122.28 1oww s LYS 32 Ca 0.00 -0.15 0.02 0.00 0.02 0.00 0.00 55.97 55.86 1oww s LYS 32 Cb 0.00 -2.23 0.01 0.00 -0.52 0.00 0.00 37.83 35.09 1oww s LYS 32 CO 0.00 -0.96 -0.09 0.71 -0.92 0.00 0.00 175.35 174.09 1oww s TYR 33 N -3.11 1.00 -0.11 3.18 2.02 -0.99 -2.07 117.35 117.27 1oww s TYR 33 Ca 0.57 -0.28 0.03 0.00 -0.37 0.00 0.00 57.07 57.02 1oww s TYR 33 Cb -0.11 -0.75 0.01 0.00 -0.40 0.00 0.00 41.96 40.71 1oww s TYR 33 CO 0.45 -0.15 -0.20 0.42 -1.57 0.00 0.00 175.55 174.50 1oww s ILE 34 N 0.43 1.80 -0.12 2.71 1.01 0.25 -0.84 121.20 126.45 1oww s ILE 34 Ca -0.07 -0.85 -0.01 0.00 0.00 0.00 0.00 60.65 59.71 1oww s ILE 34 Cb -0.11 -1.59 -0.03 0.00 0.01 0.00 0.00 42.46 40.74 1oww s ILE 34 CO 0.01 0.50 -0.07 -0.76 0.00 0.00 0.00 174.94 174.63 1oww s LEU 35 N 0.63 3.12 0.19 2.97 1.43 -0.82 -0.86 118.68 125.34 1oww s LEU 35 Ca -0.13 -0.13 0.08 0.00 -1.03 0.00 0.00 54.13 52.92 1oww s LEU 35 Cb -0.16 -1.72 -0.04 0.00 0.03 0.00 0.00 46.19 44.30 1oww s LEU 35 CO 0.03 0.24 -0.03 -0.13 0.23 0.00 0.00 176.35 176.69 1oww s ARG 36 N -0.05 2.27 -0.02 1.70 3.00 -0.04 -0.69 118.95 125.11 1oww s ARG 36 Ca 0.00 -1.21 -0.23 0.00 0.00 0.00 0.00 55.73 54.28 1oww s ARG 36 Cb -0.13 -2.26 0.05 0.00 0.00 0.00 0.00 34.95 32.61 1oww s ARG 36 CO 0.03 0.43 0.51 1.67 0.00 0.00 0.00 175.30 177.94 1oww s TRP 37 N -1.82 -0.43 -0.03 -0.53 -2.14 -0.65 -2.03 118.94 111.31 1oww s TRP 37 Ca 0.27 0.69 -0.16 0.00 2.66 0.00 0.00 56.10 59.55 1oww s TRP 37 Cb -0.09 0.27 0.03 0.00 -3.10 0.00 0.00 33.47 30.59 1oww s TRP 37 CO 0.18 -0.53 0.36 -0.98 -2.66 0.00 0.00 176.95 173.32 1oww s ARG 38 N -1.44 0.69 0.37 3.25 1.70 -0.81 -2.20 118.95 120.50 1oww s ARG 38 Ca -0.11 -0.06 -0.25 0.00 -0.47 0.00 0.00 55.73 54.84 1oww s ARG 38 Cb -0.02 0.31 -0.09 0.00 -0.57 0.00 0.00 34.95 34.58 1oww s ARG 38 CO 0.06 -0.19 1.04 -1.25 -1.08 0.00 0.00 175.30 173.88 1oww s PRO 39 N -1.14 4.31 -1.20 3.89 0.04 -1.26 -1.62 135.00 138.02 1oww s PRO 39 Ca -0.12 1.52 -0.22 0.00 0.04 0.00 0.00 61.00 62.22 1oww s PRO 39 Cb -0.04 -2.68 -0.07 0.00 0.04 0.00 0.00 34.50 31.74 1oww s PRO 39 CO 0.04 -0.01 1.92 0.15 0.04 0.00 0.00 177.00 179.14 1oww s LYS 40 N -2.27 2.63 0.22 4.56 1.02 -0.94 -3.09 119.74 121.87 1oww s LYS 40 Ca 0.54 -1.25 0.00 0.00 0.02 0.00 0.00 55.97 55.29 1oww s LYS 40 Cb -0.23 -5.27 0.00 0.00 -0.52 0.00 0.00 37.83 31.81 1oww s LYS 40 CO 0.29 -3.84 0.00 -1.71 -0.92 0.00 0.00 175.35 169.17 1oww n ASN 41 N 13.86 -1.94 -4.80 2.83 2.85 -1.26 -4.98 115.26 121.81 1oww n ASN 41 Ca 0.45 0.44 -0.37 0.00 -0.11 0.00 0.00 54.58 54.99 1oww n ASN 41 Cb 0.46 2.05 -0.06 0.00 1.24 0.00 0.00 39.78 43.47 1oww n ASN 41 CO 0.00 0.00 0.00 -0.94 -2.11 0.00 0.00 177.26 174.21 1oww s SER 42 N -2.00 7.19 -0.01 1.20 1.04 -1.18 -4.95 113.70 114.99 1oww s SER 42 Ca 0.00 1.57 0.02 0.00 0.48 0.00 0.00 55.95 58.02 1oww s SER 42 Cb 0.00 -2.48 0.02 0.00 0.10 0.00 0.00 66.02 63.67 1oww s SER 42 CO 0.00 0.03 0.80 1.33 0.98 0.00 0.00 173.24 176.38 1oww n VAL 43 N 0.81 0.23 0.00 5.02 0.24 -1.26 -4.80 118.33 118.57 1oww n VAL 43 Ca -0.02 -0.26 0.00 0.00 -2.04 0.00 0.00 64.34 62.02 1oww n VAL 43 Cb 0.50 0.65 0.00 0.00 -1.47 0.00 0.00 33.84 33.53 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 -0.11 3.97 7.63 0.00 -1.26 -5.06 105.19 110.20 1oww n GLY 44 Ca 0.01 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.81 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 0.40 2.32 0.39 1.61 1.70 -1.26 -5.12 118.95 118.99 1oww s ARG 45 Ca 0.00 -0.70 -0.15 0.00 -0.47 0.00 0.00 55.73 54.41 1oww s ARG 45 Cb 0.00 -2.39 0.06 0.00 -0.57 0.00 0.00 34.95 32.05 1oww s ARG 45 CO 0.00 -0.96 0.78 1.67 -1.08 0.00 0.00 175.30 175.72 1oww s TRP 46 N -2.94 0.18 0.14 5.89 1.48 -1.26 -4.96 118.94 117.46 1oww s TRP 46 Ca 0.59 -0.85 0.06 0.00 -1.06 0.00 0.00 56.10 54.84 1oww s TRP 46 Cb -0.10 0.81 -0.04 0.00 -1.16 0.00 0.00 33.47 32.99 1oww s TRP 46 CO 0.41 -1.58 -0.00 0.15 -4.06 0.00 0.00 176.95 171.87 1oww s LYS 47 N -2.23 2.45 0.08 3.25 1.02 -0.94 -5.03 119.74 118.34 1oww s LYS 47 Ca 0.16 -0.99 -0.19 0.00 0.02 0.00 0.00 55.97 54.97 1oww s LYS 47 Cb -0.05 -2.43 0.04 0.00 -0.52 0.00 0.00 37.83 34.87 1oww s LYS 47 CO 0.12 0.49 0.45 -1.83 -0.92 0.00 0.00 175.35 173.67 1oww s GLU 48 N -2.67 1.03 0.14 1.68 1.03 -1.26 -1.63 118.70 117.02 1oww s GLU 48 Ca 0.26 -0.45 -0.07 0.00 0.03 0.00 0.00 54.97 54.74 1oww s GLU 48 Cb -0.10 0.46 -0.01 0.00 -0.80 0.00 0.00 34.13 33.68 1oww s GLU 48 CO 0.18 -0.39 0.22 0.00 -1.33 0.00 0.00 175.26 173.95 1oww s ALA 49 N -3.02 0.10 -0.12 -0.84 0.00 0.13 -5.00 121.76 113.02 1oww s ALA 49 Ca -0.02 -0.93 0.03 0.00 0.00 0.00 0.00 51.96 51.04 1oww s ALA 49 Cb 0.00 0.77 0.01 0.00 0.00 0.00 0.00 23.12 23.90 1oww s ALA 49 CO -0.06 -0.59 -0.21 0.99 0.00 0.00 0.00 175.76 175.89 1oww s THR 50 N -3.96 1.96 -0.08 0.00 2.01 -1.26 -1.95 115.64 112.36 1oww s THR 50 Ca 0.15 -0.93 0.02 0.00 0.31 0.00 0.00 61.69 61.25 1oww s THR 50 Cb 0.04 -1.72 -0.02 0.00 0.01 0.00 0.00 72.50 70.81 1oww s THR 50 CO -0.02 0.53 -0.14 -0.63 -0.69 0.00 0.00 174.62 173.67 1oww s ILE 51 N 0.70 3.07 1.03 1.82 1.09 -0.02 -5.01 121.20 123.88 1oww s ILE 51 Ca -0.10 -0.70 -0.12 0.00 -1.10 0.00 0.00 60.65 58.63 1oww s ILE 51 Cb -0.16 -2.23 0.21 0.00 -1.06 0.00 0.00 42.46 39.21 1oww s ILE 51 CO 0.01 0.57 1.08 -2.84 -0.10 0.00 0.00 174.94 173.66 1oww s PRO 52 N -0.32 0.14 0.14 2.79 0.02 -1.26 -2.35 135.00 134.17 1oww s PRO 52 Ca 0.03 1.03 0.26 0.00 0.02 0.00 0.00 61.00 62.34 1oww s PRO 52 Cb -0.13 -1.66 0.78 0.00 0.02 0.00 0.00 34.50 33.51 1oww s PRO 52 CO 0.03 -3.07 1.70 0.41 -0.33 0.00 0.00 177.00 175.74 1oww n GLY 53 N 0.15 -1.59 0.10 0.52 0.00 -1.26 -3.15 105.19 99.97 1oww n GLY 53 Ca 0.06 -0.10 -0.02 0.00 0.00 0.00 0.00 46.02 45.96 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 -3.35 1.61 2.07 -1.92 -3.45 115.15 110.11 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 0.68 0.00 -0.06 0.00 2.57 0.00 0.00 27.41 30.60 1oww h HIS 54 CO 0.00 0.72 0.00 -0.51 -3.07 0.00 0.00 177.93 175.07 1oww s LEU 55 N -6.25 4.31 -0.02 6.12 1.43 -1.19 -4.94 118.68 118.14 1oww s LEU 55 Ca -0.00 1.06 0.13 0.00 -1.03 0.00 0.00 54.13 54.29 1oww s LEU 55 Cb 0.09 -2.94 0.39 0.00 0.03 0.00 0.00 46.19 43.75 1oww s LEU 55 CO 0.79 -0.06 1.32 -0.46 0.23 0.00 0.00 176.35 178.18 1oww n ASN 56 N 3.66 3.22 -3.93 2.29 6.94 -1.26 -4.76 115.26 121.42 1oww n ASN 56 Ca -0.04 -2.08 -0.09 0.00 -0.02 0.00 0.00 54.58 52.35 1oww n ASN 56 Cb 0.51 -0.30 -0.07 0.00 -2.36 0.00 0.00 39.78 37.55 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 -1.06 0.12 0.27 0.53 1.04 -1.26 -2.36 113.70 110.98 1oww s SER 57 Ca 0.29 -0.79 0.03 0.00 0.48 0.00 0.00 55.95 55.96 1oww s SER 57 Cb 0.16 0.37 -0.03 0.00 0.10 0.00 0.00 66.02 66.62 1oww s SER 57 CO 0.18 -0.79 0.21 -0.47 0.98 0.00 0.00 173.24 173.35 1oww s TYR 58 N -3.92 1.44 -0.16 5.02 5.04 -0.27 -5.02 117.35 119.49 1oww s TYR 58 Ca 0.11 -1.51 -0.04 0.00 -2.44 0.00 0.00 57.07 53.19 1oww s TYR 58 Cb 0.05 -0.62 0.06 0.00 0.35 0.00 0.00 41.96 41.79 1oww s TYR 58 CO -0.06 -0.76 0.06 0.99 -1.34 0.00 0.00 175.55 174.44 1oww s THR 59 N -3.80 0.15 0.02 4.34 2.01 -1.26 -2.82 115.64 114.28 1oww s THR 59 Ca 0.40 -0.24 -0.17 0.00 0.31 0.00 0.00 61.69 61.99 1oww s THR 59 Cb 0.05 -0.70 -0.06 0.00 0.01 0.00 0.00 72.50 71.80 1oww s THR 59 CO 0.20 -0.19 0.48 -0.63 -0.69 0.00 0.00 174.62 173.80 1oww s ILE 60 N 2.03 4.93 0.09 1.82 1.01 -0.89 -4.95 121.20 125.24 1oww s ILE 60 Ca 0.01 1.01 -0.01 0.00 0.00 0.00 0.00 60.65 61.67 1oww s ILE 60 Cb -0.16 -3.80 -0.04 0.00 0.01 0.00 0.00 42.46 38.47 1oww s ILE 60 CO -0.08 0.54 0.00 -0.54 0.00 0.00 0.00 174.94 174.86 1oww s LYS 61 N -0.87 0.76 0.00 2.79 1.02 -1.26 -1.50 119.74 120.68 1oww s LYS 61 Ca 0.26 -1.32 0.00 0.00 0.02 0.00 0.00 55.97 54.93 1oww s LYS 61 Cb -0.18 0.18 0.00 0.00 -0.52 0.00 0.00 37.83 37.31 1oww s LYS 61 CO 0.15 -0.16 0.00 0.41 -0.92 0.00 0.00 175.35 174.83 1oww n GLY 62 N 0.01 0.51 3.70 -3.33 0.00 -0.74 -5.00 105.19 100.34 1oww n GLY 62 Ca -0.11 -0.40 -0.28 0.00 0.00 0.00 0.00 46.02 45.23 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 -1.82 2.83 0.09 0.99 1.43 -0.49 -5.07 118.68 116.64 1oww s LEU 63 Ca 0.00 -1.33 0.02 0.00 -1.03 0.00 0.00 54.13 51.79 1oww s LEU 63 Cb 0.00 -1.04 -0.04 0.00 0.03 0.00 0.00 46.19 45.14 1oww s LEU 63 CO 0.00 -0.59 0.16 -0.54 0.23 0.00 0.00 176.35 175.61 1oww s LYS 64 N -3.83 3.14 0.24 1.70 3.01 -1.25 -4.36 119.74 118.40 1oww s LYS 64 Ca 0.31 -0.62 -0.30 0.00 -1.01 0.00 0.00 55.97 54.36 1oww s LYS 64 Cb 0.06 -2.85 -0.10 0.00 -1.01 0.00 0.00 37.83 33.93 1oww s LYS 64 CO 0.17 0.57 1.39 -2.14 0.51 0.00 0.00 175.35 175.84 1oww s PRO 65 N -2.62 4.31 -1.29 -1.68 0.02 -1.13 -4.23 135.00 128.37 1oww s PRO 65 Ca 0.32 2.23 -0.00 0.00 0.02 0.00 0.00 61.00 63.57 1oww s PRO 65 Cb -0.12 -3.13 -0.00 0.00 0.02 0.00 0.00 34.50 31.27 1oww s PRO 65 CO 0.25 -0.35 0.73 0.41 -0.33 0.00 0.00 177.00 177.71 1oww n GLY 66 N 2.09 -0.30 3.20 0.52 0.00 -0.71 -5.01 105.19 104.98 1oww n GLY 66 Ca 0.06 0.12 -0.20 0.00 0.00 0.00 0.00 46.02 46.00 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 -3.63 1.29 -0.09 1.61 0.11 -1.11 -4.85 120.40 113.73 1oww s VAL 67 Ca 0.00 -1.34 -0.14 0.00 -2.93 0.00 0.00 61.98 57.57 1oww s VAL 67 Cb -0.00 -1.21 -0.05 0.00 -1.53 0.00 0.00 36.38 33.59 1oww s VAL 67 CO 0.80 -0.15 0.33 0.54 -3.33 0.00 0.00 175.10 173.30 1oww s VAL 68 N -1.19 5.22 0.14 2.04 0.11 -1.26 -2.15 120.40 123.30 1oww s VAL 68 Ca 0.01 0.65 0.10 0.00 -2.93 0.00 0.00 61.98 59.80 1oww s VAL 68 Cb -0.10 -3.64 -0.04 0.00 -1.53 0.00 0.00 36.38 31.07 1oww s VAL 68 CO 0.03 0.49 -0.19 -0.31 -3.33 0.00 0.00 175.10 171.79 1oww s TYR 69 N -0.35 2.48 -0.05 1.54 1.51 -0.45 -2.21 117.35 119.82 1oww s TYR 69 Ca 0.20 -0.29 -0.07 0.00 -1.01 0.00 0.00 57.07 55.90 1oww s TYR 69 Cb -0.14 -1.29 -0.04 0.00 -0.11 0.00 0.00 41.96 40.37 1oww s TYR 69 CO 0.08 0.42 0.22 -1.83 -1.11 0.00 0.00 175.55 173.33 1oww s GLU 70 N -2.31 3.54 0.06 -0.62 -1.05 -0.64 -2.13 118.70 115.54 1oww s GLU 70 Ca 0.19 -0.08 0.04 0.00 -0.15 0.00 0.00 54.97 54.96 1oww s GLU 70 Cb -0.10 -3.14 -0.03 0.00 -0.44 0.00 0.00 34.13 30.42 1oww s GLU 70 CO 0.10 0.71 -0.11 0.20 0.95 0.00 0.00 175.26 177.11 1oww s GLY 71 N -1.40 0.69 -0.02 -3.83 0.00 -0.81 -1.93 107.32 100.03 1oww s GLY 71 Ca 0.22 -0.88 0.01 0.00 0.00 0.00 0.00 44.72 44.07 1oww s GLY 71 CO 0.11 -0.92 -0.04 1.20 0.00 0.00 0.00 173.10 173.46 1oww s GLN 72 N -1.65 0.42 -0.29 2.90 -0.21 -0.86 -1.86 119.66 118.12 1oww s GLN 72 Ca -0.06 -0.10 0.03 0.00 0.02 0.00 0.00 55.36 55.25 1oww s GLN 72 Cb -0.10 -0.45 0.07 0.00 1.00 0.00 0.00 33.01 33.53 1oww s GLN 72 CO 0.01 0.02 -0.06 -1.17 -2.12 0.00 0.00 175.29 171.98 1oww s LEU 73 N 0.29 3.88 -0.20 2.90 2.96 -0.79 -0.86 118.68 126.86 1oww s LEU 73 Ca -0.03 -1.64 -0.10 0.00 -0.22 0.00 0.00 54.13 52.14 1oww s LEU 73 Cb -0.06 -1.58 -0.05 0.00 0.50 0.00 0.00 46.19 45.00 1oww s LEU 73 CO -0.00 -0.25 0.13 -0.63 -1.32 0.00 0.00 176.35 174.27 1oww s ILE 74 N 1.04 5.38 -0.25 6.68 1.01 -0.04 -1.31 121.20 133.70 1oww s ILE 74 Ca -0.02 0.18 -0.01 0.00 0.00 0.00 0.00 60.65 60.79 1oww s ILE 74 Cb -0.20 -3.46 0.03 0.00 0.01 0.00 0.00 42.46 38.84 1oww s ILE 74 CO -0.06 0.43 -0.06 -0.94 0.00 0.00 0.00 174.94 174.31 1oww s SER 75 N 0.46 4.34 0.03 3.58 1.04 0.01 -0.58 113.70 122.57 1oww s SER 75 Ca 0.08 -0.95 -0.11 0.00 0.48 0.00 0.00 55.95 55.45 1oww s SER 75 Cb -0.11 -1.65 -0.05 0.00 0.10 0.00 0.00 66.02 64.30 1oww s SER 75 CO -0.01 -0.14 0.36 -0.63 0.98 0.00 0.00 173.24 173.80 1oww s ILE 76 N 1.30 5.14 -0.09 -1.02 1.09 -0.88 -1.50 121.20 125.23 1oww s ILE 76 Ca -0.01 0.50 -0.05 0.00 -1.10 0.00 0.00 60.65 60.00 1oww s ILE 76 Cb -0.17 -3.63 -0.04 0.00 -1.06 0.00 0.00 42.46 37.56 1oww s ILE 76 CO -0.04 0.42 0.10 -1.58 -0.10 0.00 0.00 174.94 173.73 1oww s GLN 77 N -1.56 3.28 -0.18 2.79 0.74 -0.63 -1.37 119.66 122.73 1oww s GLN 77 Ca 0.28 -0.25 -0.29 0.00 0.05 0.00 0.00 55.36 55.14 1oww s GLN 77 Cb -0.14 -3.04 -0.04 0.00 1.10 0.00 0.00 33.01 30.88 1oww s GLN 77 CO 0.15 0.74 1.74 -0.65 -0.55 0.00 0.00 175.29 176.72 1oww s GLN 78 N -1.12 3.77 -1.35 1.67 -0.21 -1.26 -2.97 119.66 118.19 1oww s GLN 78 Ca 0.16 1.85 -0.09 0.00 0.02 0.00 0.00 55.36 57.30 1oww s GLN 78 Cb -0.12 -4.09 0.01 0.00 1.00 0.00 0.00 33.01 29.81 1oww s GLN 78 CO 0.06 -1.33 1.18 0.66 -2.12 0.00 0.00 175.29 173.74 1oww n TYR 79 N 8.67 -2.88 0.00 0.91 4.01 -1.26 -4.84 117.16 121.77 1oww n TYR 79 Ca 0.20 1.01 0.00 0.00 -0.16 0.00 0.00 57.90 58.96 1oww n TYR 79 Cb 0.45 -5.03 0.00 0.00 -0.31 0.00 0.00 39.34 34.45 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 -2.01 2.21 3.95 2.72 0.00 -1.16 -5.17 105.19 105.74 1oww n GLY 80 Ca 0.01 0.22 -0.29 0.00 0.00 0.00 0.00 46.02 45.96 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 2.05 1.25 -0.24 1.61 3.76 -1.26 -4.86 115.29 117.60 1oww s HIS 81 Ca 0.00 0.07 -0.16 0.00 -0.15 0.00 0.00 55.06 54.82 1oww s HIS 81 Cb 0.00 -3.98 0.07 0.00 1.11 0.00 0.00 32.58 29.78 1oww s HIS 81 CO 0.00 -2.64 0.60 1.14 -0.85 0.00 0.00 174.74 172.99 1oww s GLN 82 N -5.79 0.64 -0.00 1.40 -2.07 -1.26 -1.60 119.66 110.98 1oww s GLN 82 Ca 0.75 1.00 -0.02 0.00 -1.82 0.00 0.00 55.36 55.27 1oww s GLN 82 Cb -0.02 0.18 -0.04 0.00 -1.09 0.00 0.00 33.01 32.03 1oww s GLN 82 CO 0.52 -0.13 0.16 -1.21 -1.32 0.00 0.00 175.29 173.32 1oww s GLU 83 N 1.13 3.36 0.00 9.60 0.41 -0.56 -4.94 118.70 127.69 1oww s GLU 83 Ca -0.06 -0.37 0.07 0.00 -0.41 0.00 0.00 54.97 54.20 1oww s GLU 83 Cb -0.05 -3.04 -0.02 0.00 -1.78 0.00 0.00 34.13 29.23 1oww s GLU 83 CO -0.11 0.66 -0.23 0.54 -0.49 0.00 0.00 175.26 175.63 1oww s VAL 84 N -1.32 1.84 0.05 2.63 0.11 -1.26 -0.81 120.40 121.64 1oww s VAL 84 Ca 0.27 -1.09 0.07 0.00 -2.93 0.00 0.00 61.98 58.30 1oww s VAL 84 Cb -0.13 -1.55 -0.03 0.00 -1.53 0.00 0.00 36.38 33.15 1oww s VAL 84 CO 0.19 0.44 -0.19 -0.89 -3.33 0.00 0.00 175.10 171.31 1oww s THR 85 N -0.63 1.55 0.01 5.04 2.01 -0.43 -4.29 115.64 118.91 1oww s THR 85 Ca 0.09 -1.18 0.03 0.00 0.31 0.00 0.00 61.69 60.93 1oww s THR 85 Cb -0.09 -1.37 -0.01 0.00 0.01 0.00 0.00 72.50 71.04 1oww s THR 85 CO 0.00 0.14 -0.09 -0.60 -0.69 0.00 0.00 174.62 173.39 1oww s ARG 86 N -1.23 0.65 0.33 4.92 3.52 -1.26 -1.88 118.95 124.00 1oww s ARG 86 Ca 0.06 -0.48 -0.13 0.00 -0.13 0.00 0.00 55.73 55.06 1oww s ARG 86 Cb -0.09 -0.59 0.03 0.00 -1.56 0.00 0.00 34.95 32.74 1oww s ARG 86 CO 0.02 0.15 0.65 -0.59 -0.81 0.00 0.00 175.30 174.71 1oww s PHE 87 N -0.59 0.34 0.08 5.12 -0.12 -0.78 -5.01 117.98 117.03 1oww s PHE 87 Ca -0.00 -0.82 0.03 0.00 -0.05 0.00 0.00 56.93 56.10 1oww s PHE 87 Cb -0.05 0.48 -0.03 0.00 -0.63 0.00 0.00 43.02 42.78 1oww s PHE 87 CO 0.00 -1.31 -0.10 -0.51 -0.05 0.00 0.00 175.22 173.25 1oww s ASP 88 N -3.08 1.34 0.32 1.98 1.01 -1.26 -1.93 116.67 115.05 1oww s ASP 88 Ca 0.20 -0.75 -0.08 0.00 0.71 0.00 0.00 52.55 52.63 1oww s ASP 88 Cb -0.03 0.01 0.01 0.00 1.01 0.00 0.00 42.92 43.92 1oww s ASP 88 CO 0.12 -0.24 0.53 0.72 0.21 0.00 0.00 175.17 176.51 1oww s PHE 89 N -2.15 0.67 0.08 4.23 -0.71 -0.91 -4.72 117.98 114.47 1oww s PHE 89 Ca 0.02 -1.02 0.09 0.00 -1.04 0.00 0.00 56.93 54.97 1oww s PHE 89 Cb -0.05 0.16 -0.03 0.00 -1.21 0.00 0.00 43.02 41.89 1oww s PHE 89 CO 0.00 -1.16 -0.24 0.95 -1.34 0.00 0.00 175.22 173.44 1oww s THR 90 N -3.25 1.92 -0.27 -4.49 -4.23 -1.26 -1.35 115.64 102.72 1oww s THR 90 Ca 0.25 -1.45 -0.11 0.00 -1.18 0.00 0.00 61.69 59.20 1oww s THR 90 Cb -0.01 -1.69 -0.05 0.00 1.34 0.00 0.00 72.50 72.09 1oww s THR 90 CO 0.15 0.16 0.20 -0.89 -0.54 0.00 0.00 174.62 173.70 1oww s THR 91 N -0.94 5.31 0.00 3.99 2.01 -0.92 -4.69 115.64 120.41 1oww s THR 91 Ca 0.10 0.22 0.00 0.00 0.31 0.00 0.00 61.69 62.31 1oww s THR 91 Cb -0.10 -3.54 0.00 0.00 0.01 0.00 0.00 72.50 68.87 1oww s THR 91 CO 0.03 0.27 0.00 0.41 -0.69 0.00 0.00 174.62 174.64 1oww n THR 92 N 4.81 0.00 -0.66 -0.82 -1.04 -1.20 -1.74 114.28 113.63 1oww n THR 92 Ca -0.14 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.87 1oww n THR 92 Cb 0.52 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.03 1oww n THR 92 CO 0.00 0.00 0.00 -1.54 -0.64 0.00 0.00 175.07 172.89