#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 -0.74 3.76 0.23 0.00 -1.26 -5.13 105.19 102.05 1oww n GLY 2 Ca 0.00 -0.96 -0.41 0.00 0.00 0.00 0.00 46.02 44.65 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 -1.24 4.16 0.51 1.61 0.02 -1.26 -4.89 135.00 133.91 1oww s PRO 3 Ca 0.00 2.50 -0.18 0.00 0.02 0.00 0.00 61.00 63.34 1oww s PRO 3 Cb 0.00 -3.02 -0.08 0.00 0.02 0.00 0.00 34.50 31.43 1oww s PRO 3 CO 0.00 -0.52 1.01 0.08 -0.33 0.00 0.00 177.00 177.24 1oww s VAL 4 N -0.55 4.15 -0.97 3.83 1.01 -1.26 -4.90 120.40 121.70 1oww s VAL 4 Ca 0.57 1.16 -0.15 0.00 0.00 0.00 0.00 61.98 63.56 1oww s VAL 4 Cb -0.46 -3.55 0.19 0.00 0.00 0.00 0.00 36.38 32.56 1oww s VAL 4 CO 0.54 -0.46 1.06 -1.61 0.00 0.00 0.00 175.10 174.63 1oww s GLU 5 N -3.69 3.77 0.34 2.72 2.02 -0.57 -4.94 118.70 118.35 1oww s GLU 5 Ca 0.63 -2.33 -0.08 0.00 0.02 0.00 0.00 54.97 53.21 1oww s GLU 5 Cb -0.13 -4.74 -0.06 0.00 0.10 0.00 0.00 34.13 29.31 1oww s GLU 5 CO 0.26 -1.54 0.67 0.54 0.02 0.00 0.00 175.26 175.20 1oww s VAL 6 N 1.14 4.89 -0.41 2.63 0.11 -1.26 -0.27 120.40 127.22 1oww s VAL 6 Ca 0.29 0.38 0.08 0.00 -2.93 0.00 0.00 61.98 59.81 1oww s VAL 6 Cb -0.07 -3.72 0.28 0.00 -1.53 0.00 0.00 36.38 31.34 1oww s VAL 6 CO -0.08 -0.40 0.73 0.33 -3.33 0.00 0.00 175.10 172.35 1oww n PHE 7 N -1.05 -1.14 -3.28 1.54 7.35 -0.65 -4.91 117.46 115.31 1oww n PHE 7 Ca 0.01 -3.08 -0.46 0.00 -0.76 0.00 0.00 57.45 53.15 1oww n PHE 7 Cb 0.54 0.27 -0.04 0.00 0.35 0.00 0.00 39.48 40.60 1oww n PHE 7 CO 0.00 0.00 0.00 0.42 -0.76 0.00 0.00 176.76 176.42 1oww s ILE 8 N -0.95 5.30 0.00 -2.13 1.01 -1.26 -4.24 121.20 118.93 1oww s ILE 8 Ca 0.34 -1.82 0.00 0.00 0.00 0.00 0.00 60.65 59.17 1oww s ILE 8 Cb 0.25 -4.43 0.00 0.00 0.01 0.00 0.00 42.46 38.29 1oww s ILE 8 CO -0.12 -0.99 0.00 1.07 0.00 0.00 0.00 174.94 174.90 1oww n THR 9 N 4.80 0.00 0.64 2.92 5.66 -1.26 -4.88 114.28 122.16 1oww n THR 9 Ca -0.01 0.00 0.11 0.00 -3.05 0.00 0.00 64.05 61.10 1oww n THR 9 Cb 0.43 0.00 0.15 0.00 -1.55 0.00 0.00 70.33 69.36 1oww n THR 9 CO 0.00 0.00 0.00 1.21 -3.05 0.00 0.00 175.07 173.23 1oww n GLU 10 N -0.32 2.31 -3.35 1.09 2.13 -1.26 -4.57 120.64 116.66 1oww n GLU 10 Ca 0.00 -2.05 -0.26 0.00 0.66 0.00 0.00 57.16 55.52 1oww n GLU 10 Cb 0.00 -1.47 -0.08 0.00 0.27 0.00 0.00 31.44 30.16 1oww n GLU 10 CO 0.00 0.00 0.00 0.25 -0.41 0.00 0.00 177.13 176.97 1oww n THR 11 N 1.36 -0.08 -0.01 6.31 -2.24 -1.26 -4.96 114.28 113.40 1oww n THR 11 Ca 0.16 -4.15 -0.11 0.00 -2.27 0.00 0.00 64.05 57.67 1oww n THR 11 Cb 0.58 -1.93 -0.09 0.00 -2.10 0.00 0.00 70.33 66.79 1oww n THR 11 CO 0.00 0.00 0.00 1.55 -0.57 0.00 0.00 175.07 176.05 1oww h PRO 12 N 4.58 -0.08 -3.11 -0.78 0.13 -1.93 -3.45 132.00 127.37 1oww h PRO 12 Ca 0.15 0.01 -0.46 0.00 -0.87 0.00 0.00 66.00 64.82 1oww h PRO 12 Cb 0.84 0.02 -0.41 0.00 0.13 0.00 0.00 31.00 31.58 1oww h PRO 12 CO 0.53 0.53 -0.75 -1.54 -0.23 0.00 0.00 178.00 176.53 1oww s SER 13 N -5.79 2.38 -0.05 1.44 1.04 -1.26 -4.48 113.70 106.99 1oww s SER 13 Ca -0.14 -0.62 0.03 0.00 0.48 0.00 0.00 55.95 55.69 1oww s SER 13 Cb -0.01 -0.28 0.01 0.00 0.10 0.00 0.00 66.02 65.84 1oww s SER 13 CO 0.55 -0.34 -0.12 -1.10 0.98 0.00 0.00 173.24 173.20 1oww s GLN 14 N 2.11 1.49 0.16 4.02 -1.52 -1.18 -4.96 119.66 119.78 1oww s GLN 14 Ca 0.02 -0.40 0.12 0.00 -1.95 0.00 0.00 55.36 53.14 1oww s GLN 14 Cb -0.16 -1.28 -0.09 0.00 -0.22 0.00 0.00 33.01 31.26 1oww s GLN 14 CO -0.09 0.08 1.22 -1.00 -0.25 0.00 0.00 175.29 175.25 1oww h PRO 15 N 6.71 0.00 0.00 2.91 0.13 -1.93 -3.37 132.00 136.45 1oww h PRO 15 Ca -0.32 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.81 1oww h PRO 15 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 1oww h PRO 15 CO 0.48 0.65 -0.96 0.27 -0.23 0.00 0.00 178.00 178.20 1oww n ASN 16 N -3.20 3.96 -4.98 1.44 0.23 -1.26 -3.62 115.26 107.82 1oww n ASN 16 Ca -0.02 0.00 -0.19 0.00 -0.53 0.00 0.00 54.58 53.84 1oww n ASN 16 Cb 0.85 0.05 -0.01 0.00 -2.08 0.00 0.00 39.78 38.60 1oww n ASN 16 CO 0.00 0.00 0.00 -0.94 -0.93 0.00 0.00 177.26 175.39 1oww s SER 17 N -3.85 5.89 -0.31 0.53 1.04 -1.26 -1.19 113.70 114.56 1oww s SER 17 Ca 0.00 -0.23 -0.01 0.00 0.48 0.00 0.00 55.95 56.18 1oww s SER 17 Cb 0.00 -1.16 0.12 0.00 0.10 0.00 0.00 66.02 65.08 1oww s SER 17 CO 0.00 -0.45 0.23 -2.28 0.98 0.00 0.00 173.24 171.71 1oww s HIS 18 N -2.20 0.04 0.17 5.02 2.46 -0.26 -4.40 115.29 116.13 1oww s HIS 18 Ca 0.45 -0.75 -0.30 0.00 0.47 0.00 0.00 55.06 54.94 1oww s HIS 18 Cb -0.09 -0.70 -0.08 0.00 -0.13 0.00 0.00 32.58 31.58 1oww s HIS 18 CO 0.31 -0.88 1.26 -2.14 -2.47 0.00 0.00 174.74 170.83 1oww s PRO 19 N 1.96 4.43 -0.11 2.88 0.02 -1.26 -2.19 135.00 140.73 1oww s PRO 19 Ca 0.11 1.96 -0.04 0.00 0.02 0.00 0.00 61.00 63.05 1oww s PRO 19 Cb -0.16 -3.23 -0.04 0.00 0.02 0.00 0.00 34.50 31.09 1oww s PRO 19 CO -0.26 -0.21 0.05 0.42 -0.33 0.00 0.00 177.00 176.67 1oww s ILE 20 N 0.23 4.73 0.08 2.83 -1.09 -1.12 -4.85 121.20 122.00 1oww s ILE 20 Ca 0.56 -0.08 0.06 0.00 -2.23 0.00 0.00 60.65 58.96 1oww s ILE 20 Cb -0.34 -3.03 -0.03 0.00 -1.58 0.00 0.00 42.46 37.47 1oww s ILE 20 CO 0.36 0.59 -0.17 -1.10 -1.23 0.00 0.00 174.94 173.39 1oww s GLN 21 N -0.76 0.96 0.21 2.79 -0.21 -1.26 -1.08 119.66 120.30 1oww s GLN 21 Ca 0.12 -1.03 -0.11 0.00 0.02 0.00 0.00 55.36 54.37 1oww s GLN 21 Cb -0.12 -1.07 -0.01 0.00 1.00 0.00 0.00 33.01 32.82 1oww s GLN 21 CO 0.03 0.25 0.38 1.67 -2.12 0.00 0.00 175.29 175.49 1oww s TRP 22 N -1.20 0.40 -0.06 0.91 -2.14 -0.85 -1.64 118.94 114.36 1oww s TRP 22 Ca 0.02 -0.75 0.01 0.00 2.66 0.00 0.00 56.10 58.04 1oww s TRP 22 Cb -0.10 0.05 0.02 0.00 -3.10 0.00 0.00 33.47 30.34 1oww s TRP 22 CO 0.03 -0.85 -0.09 -0.80 -2.66 0.00 0.00 176.95 172.58 1oww s ASN 23 N -3.00 1.54 0.18 -2.66 -0.87 0.63 -4.73 114.94 106.02 1oww s ASN 23 Ca 0.21 -0.24 -0.19 0.00 -1.57 0.00 0.00 52.86 51.07 1oww s ASN 23 Cb 0.01 -0.69 -0.08 0.00 -0.02 0.00 0.00 41.25 40.48 1oww s ASN 23 CO 0.05 -0.02 0.67 0.00 -2.57 0.00 0.00 177.10 175.23 1oww s ALA 24 N 0.90 3.47 0.79 0.60 0.00 -1.26 -1.52 121.76 124.75 1oww s ALA 24 Ca -0.11 0.10 -0.12 0.00 0.00 0.00 0.00 51.96 51.83 1oww s ALA 24 Cb -0.15 -2.74 0.07 0.00 0.00 0.00 0.00 23.12 20.30 1oww s ALA 24 CO 0.01 0.36 1.11 -1.25 0.00 0.00 0.00 175.76 175.99 1oww s PRO 25 N -1.82 2.11 -0.51 0.00 0.04 -1.26 -4.95 135.00 128.62 1oww s PRO 25 Ca 0.40 0.48 0.03 0.00 0.04 0.00 0.00 61.00 61.95 1oww s PRO 25 Cb -0.17 -1.93 0.15 0.00 0.04 0.00 0.00 34.50 32.59 1oww s PRO 25 CO 0.21 -1.56 0.34 -1.14 0.04 0.00 0.00 177.00 174.88 1oww s GLN 26 N -5.27 1.52 0.00 4.56 0.74 -1.26 -4.84 119.66 115.11 1oww s GLN 26 Ca 0.61 -2.42 0.29 0.00 0.05 0.00 0.00 55.36 53.89 1oww s GLN 26 Cb -0.13 -2.40 1.19 0.00 1.10 0.00 0.00 33.01 32.77 1oww s GLN 26 CO 0.53 -1.26 1.87 -0.35 -0.55 0.00 0.00 175.29 175.53 1oww n PRO 27 N 2.90 0.21 -3.55 1.67 -0.04 -1.26 -4.94 135.00 129.99 1oww n PRO 27 Ca 0.18 -0.04 -0.22 0.00 -0.04 0.00 0.00 63.50 63.38 1oww n PRO 27 Cb 0.38 -1.50 0.08 0.00 -0.04 0.00 0.00 33.50 32.42 1oww n PRO 27 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1oww n SER 28 N -1.36 -4.46 0.00 3.54 7.64 -1.26 -4.88 113.62 112.84 1oww n SER 28 Ca 0.10 -0.59 0.00 0.00 1.01 0.00 0.00 58.87 59.38 1oww n SER 28 Cb 0.31 -4.98 0.00 0.00 -1.01 0.00 0.00 64.21 58.53 1oww n SER 28 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 1oww n HIS 29 N -4.64 0.00 -4.57 1.43 -0.00 -1.26 -5.07 115.22 101.12 1oww n HIS 29 Ca -0.12 0.00 -0.33 0.00 -0.00 0.00 0.00 57.72 57.27 1oww n HIS 29 Cb 0.60 0.00 -0.13 0.00 -0.00 0.00 0.00 29.99 30.47 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 0.00 3.55 0.00 3.57 1.01 -1.26 -4.41 121.20 123.66 1oww s ILE 30 Ca 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 60.65 60.16 1oww s ILE 30 Cb 0.00 -2.53 0.00 0.00 0.01 0.00 0.00 42.46 39.94 1oww s ILE 30 CO 0.00 0.51 0.00 -0.24 0.00 0.00 0.00 174.94 175.21 1oww n SER 31 N 3.43 0.00 -4.94 3.58 2.88 -0.59 -5.01 113.62 112.98 1oww n SER 31 Ca -0.18 0.00 -0.25 0.00 -1.33 0.00 0.00 58.87 57.12 1oww n SER 31 Cb 0.53 0.00 0.05 0.00 -0.75 0.00 0.00 64.21 64.04 1oww n SER 31 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 1oww s LYS 32 N 0.00 2.44 -0.01 -1.46 1.02 -1.12 -4.06 119.74 116.55 1oww s LYS 32 Ca 0.00 -0.34 0.04 0.00 0.02 0.00 0.00 55.97 55.69 1oww s LYS 32 Cb 0.00 -2.28 -0.01 0.00 -0.52 0.00 0.00 37.83 35.02 1oww s LYS 32 CO 0.00 -0.99 -0.14 0.71 -0.92 0.00 0.00 175.35 174.02 1oww s TYR 33 N -3.06 1.23 -0.11 3.18 2.02 -0.98 -1.59 117.35 118.05 1oww s TYR 33 Ca 0.58 -0.23 0.02 0.00 -0.37 0.00 0.00 57.07 57.07 1oww s TYR 33 Cb -0.11 -0.79 -0.01 0.00 -0.40 0.00 0.00 41.96 40.66 1oww s TYR 33 CO 0.43 -0.02 -0.19 0.42 -1.57 0.00 0.00 175.55 174.62 1oww s ILE 34 N -0.33 2.52 -0.18 2.71 1.01 0.10 -1.05 121.20 125.98 1oww s ILE 34 Ca 0.05 -0.86 -0.06 0.00 0.00 0.00 0.00 60.65 59.79 1oww s ILE 34 Cb -0.05 -2.01 -0.03 0.00 0.01 0.00 0.00 42.46 40.38 1oww s ILE 34 CO -0.01 0.55 0.01 -0.76 0.00 0.00 0.00 174.94 174.74 1oww s LEU 35 N 0.23 3.49 0.24 2.97 1.43 -0.88 -0.89 118.68 125.27 1oww s LEU 35 Ca -0.12 -0.06 0.09 0.00 -1.03 0.00 0.00 54.13 53.01 1oww s LEU 35 Cb -0.16 -1.87 -0.04 0.00 0.03 0.00 0.00 46.19 44.14 1oww s LEU 35 CO 0.07 0.15 -0.05 -0.13 0.23 0.00 0.00 176.35 176.61 1oww s ARG 36 N 0.52 2.17 -0.11 1.70 0.52 -0.04 -1.04 118.95 122.67 1oww s ARG 36 Ca -0.00 -1.39 -0.06 0.00 -0.52 0.00 0.00 55.73 53.77 1oww s ARG 36 Cb -0.14 -2.14 0.05 0.00 0.52 0.00 0.00 34.95 33.25 1oww s ARG 36 CO 0.02 0.39 0.26 1.67 0.02 0.00 0.00 175.30 177.66 1oww s TRP 37 N -2.12 -0.36 -0.03 -0.53 -2.14 -0.94 -1.88 118.94 110.96 1oww s TRP 37 Ca 0.29 0.83 0.06 0.00 2.66 0.00 0.00 56.10 59.95 1oww s TRP 37 Cb -0.07 0.07 -0.01 0.00 -3.10 0.00 0.00 33.47 30.36 1oww s TRP 37 CO 0.18 -0.24 -0.22 0.50 -2.66 0.00 0.00 176.95 174.51 1oww s ARG 38 N 1.23 1.90 0.15 3.25 3.52 -0.51 -2.29 118.95 126.20 1oww s ARG 38 Ca -0.09 -0.78 -0.31 0.00 -0.13 0.00 0.00 55.73 54.41 1oww s ARG 38 Cb -0.10 -1.77 -0.09 0.00 -1.56 0.00 0.00 34.95 31.43 1oww s ARG 38 CO -0.09 0.44 1.49 -2.14 -0.81 0.00 0.00 175.30 174.19 1oww s PRO 39 N -0.40 4.26 -0.96 5.12 0.02 -1.26 -0.66 135.00 141.11 1oww s PRO 39 Ca 0.05 2.24 -0.19 0.00 0.02 0.00 0.00 61.00 63.13 1oww s PRO 39 Cb -0.10 -3.19 -0.10 0.00 0.02 0.00 0.00 34.50 31.13 1oww s PRO 39 CO 0.00 -0.53 2.02 1.17 -0.33 0.00 0.00 177.00 179.33 1oww n LYS 40 N 3.92 1.89 0.17 5.54 4.81 -0.84 -2.42 118.16 131.23 1oww n LYS 40 Ca 0.13 -2.03 0.00 0.00 -0.87 0.00 0.00 58.31 55.54 1oww n LYS 40 Cb 0.40 -2.99 0.00 0.00 0.02 0.00 0.00 35.03 32.46 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 6.97 -3.06 -4.91 3.14 3.02 -1.26 -4.87 115.26 114.28 1oww n ASN 41 Ca 0.50 0.67 -0.27 0.00 -0.03 0.00 0.00 54.58 55.45 1oww n ASN 41 Cb 0.39 2.98 0.04 0.00 -0.61 0.00 0.00 39.78 42.58 1oww n ASN 41 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 1oww s SER 42 N -2.00 5.45 -0.00 6.41 1.04 -1.01 -5.03 113.70 118.56 1oww s SER 42 Ca 0.00 0.73 0.07 0.00 0.48 0.00 0.00 55.95 57.23 1oww s SER 42 Cb 0.00 -1.65 -0.08 0.00 0.10 0.00 0.00 66.02 64.39 1oww s SER 42 CO 0.00 -1.18 0.24 1.33 0.98 0.00 0.00 173.24 174.61 1oww n VAL 43 N -2.69 0.00 -2.41 5.02 0.24 -1.26 -4.81 118.33 112.42 1oww n VAL 43 Ca 0.05 -0.29 -0.01 0.00 -2.04 0.00 0.00 64.34 62.06 1oww n VAL 43 Cb 0.58 0.80 0.02 0.00 -1.47 0.00 0.00 33.84 33.77 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 1.45 -0.35 3.05 7.63 0.00 -1.26 -5.06 105.19 110.64 1oww n GLY 44 Ca 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 46.02 45.68 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 0.02 1.91 0.22 1.61 3.00 -1.26 -5.09 118.95 119.36 1oww s ARG 45 Ca 0.02 -1.59 -0.20 0.00 -1.00 0.00 0.00 55.73 52.97 1oww s ARG 45 Cb 0.08 -3.04 0.03 0.00 0.00 0.00 0.00 34.95 32.02 1oww s ARG 45 CO -0.02 -0.74 0.60 1.67 0.00 0.00 0.00 175.30 176.81 1oww s TRP 46 N 1.01 -0.20 0.28 5.12 1.48 -1.26 -4.35 118.94 121.02 1oww s TRP 46 Ca 0.00 -0.15 0.10 0.00 -1.06 0.00 0.00 56.10 54.99 1oww s TRP 46 Cb -0.20 0.52 -0.05 0.00 -1.16 0.00 0.00 33.47 32.58 1oww s TRP 46 CO -0.06 -1.01 -0.16 0.15 -4.06 0.00 0.00 176.95 171.81 1oww s LYS 47 N -3.87 1.64 0.12 3.25 1.02 -0.97 -5.04 119.74 115.90 1oww s LYS 47 Ca 0.09 -1.78 -0.14 0.00 0.02 0.00 0.00 55.97 54.16 1oww s LYS 47 Cb -0.03 -1.60 0.02 0.00 -0.52 0.00 0.00 37.83 35.71 1oww s LYS 47 CO -0.01 0.24 0.36 -1.83 -0.92 0.00 0.00 175.35 173.19 1oww s GLU 48 N -3.57 1.05 0.09 1.68 -1.05 -1.26 -2.21 118.70 113.42 1oww s GLU 48 Ca 0.29 -0.81 -0.02 0.00 -0.15 0.00 0.00 54.97 54.29 1oww s GLU 48 Cb -0.02 0.44 -0.04 0.00 -0.44 0.00 0.00 34.13 34.07 1oww s GLU 48 CO 0.14 -0.40 0.02 0.00 0.95 0.00 0.00 175.26 175.97 1oww s ALA 49 N -3.83 0.60 -0.13 -0.84 0.00 -0.20 -5.00 121.76 112.35 1oww s ALA 49 Ca 0.05 -1.28 0.03 0.00 0.00 0.00 0.00 51.96 50.76 1oww s ALA 49 Cb 0.02 0.53 0.01 0.00 0.00 0.00 0.00 23.12 23.68 1oww s ALA 49 CO -0.10 -0.43 -0.22 0.99 0.00 0.00 0.00 175.76 176.00 1oww s THR 50 N -3.97 2.02 -0.09 0.00 2.01 -1.26 -2.06 115.64 112.29 1oww s THR 50 Ca 0.14 -0.97 0.01 0.00 0.31 0.00 0.00 61.69 61.18 1oww s THR 50 Cb 0.08 -1.78 -0.02 0.00 0.01 0.00 0.00 72.50 70.78 1oww s THR 50 CO -0.05 0.54 -0.11 -0.63 -0.69 0.00 0.00 174.62 173.68 1oww s ILE 51 N 0.73 3.30 1.09 1.82 1.09 -0.22 -5.01 121.20 124.00 1oww s ILE 51 Ca -0.09 -0.61 -0.12 0.00 -1.10 0.00 0.00 60.65 58.72 1oww s ILE 51 Cb -0.16 -2.35 0.24 0.00 -1.06 0.00 0.00 42.46 39.13 1oww s ILE 51 CO 0.00 0.56 1.06 -2.84 -0.10 0.00 0.00 174.94 173.62 1oww s PRO 52 N -0.31 -0.29 0.46 2.79 0.02 -1.26 -2.31 135.00 134.10 1oww s PRO 52 Ca 0.03 0.84 0.25 0.00 0.02 0.00 0.00 61.00 62.14 1oww s PRO 52 Cb -0.13 -1.63 0.50 0.00 0.02 0.00 0.00 34.50 33.27 1oww s PRO 52 CO 0.03 -3.30 1.67 0.78 -0.33 0.00 0.00 177.00 175.84 1oww h GLY 53 N -2.32 0.00 1.57 0.52 0.00 -1.91 -3.15 103.07 97.78 1oww h GLY 53 Ca -0.57 0.00 -0.18 0.00 0.00 0.00 0.00 47.33 46.57 1oww h GLY 53 CO 0.51 0.00 -1.08 1.12 0.00 0.00 0.00 176.54 177.10 1oww h HIS 54 N 0.00 0.00 -3.35 5.60 2.07 -1.92 -3.44 115.15 114.11 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 0.93 0.00 -0.06 0.00 2.57 0.00 0.00 27.41 30.84 1oww h HIS 54 CO 0.00 0.75 0.00 -0.51 -3.07 0.00 0.00 177.93 175.10 1oww s LEU 55 N -6.30 4.32 -0.04 6.12 1.43 -1.19 -4.94 118.68 118.08 1oww s LEU 55 Ca -0.00 1.07 0.07 0.00 -1.03 0.00 0.00 54.13 54.23 1oww s LEU 55 Cb 0.09 -2.94 0.12 0.00 0.03 0.00 0.00 46.19 43.49 1oww s LEU 55 CO 0.80 -0.05 1.08 -0.46 0.23 0.00 0.00 176.35 177.94 1oww n ASN 56 N 3.61 2.24 -4.10 2.29 0.23 -1.26 -4.67 115.26 113.60 1oww n ASN 56 Ca -0.04 -2.33 -0.10 0.00 -0.53 0.00 0.00 54.58 51.58 1oww n ASN 56 Cb 0.51 -0.16 -0.09 0.00 -2.08 0.00 0.00 39.78 37.97 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 -1.54 0.17 0.34 0.53 1.04 -1.26 -2.00 113.70 110.98 1oww s SER 57 Ca 0.12 -1.13 -0.11 0.00 0.48 0.00 0.00 55.95 55.31 1oww s SER 57 Cb 0.10 0.37 0.03 0.00 0.10 0.00 0.00 66.02 66.62 1oww s SER 57 CO 0.02 -0.83 0.64 -0.47 0.98 0.00 0.00 173.24 173.58 1oww s TYR 58 N -4.05 0.44 -0.13 5.02 5.04 -0.25 -5.01 117.35 118.42 1oww s TYR 58 Ca 0.25 -0.91 -0.04 0.00 -2.44 0.00 0.00 57.07 53.93 1oww s TYR 58 Cb 0.06 0.43 0.06 0.00 0.35 0.00 0.00 41.96 42.86 1oww s TYR 58 CO 0.04 -1.32 0.15 0.99 -1.34 0.00 0.00 175.55 174.07 1oww s THR 59 N -2.93 -0.21 -0.61 4.34 2.01 -1.26 -2.80 115.64 114.18 1oww s THR 59 Ca 0.21 0.10 -0.16 0.00 0.31 0.00 0.00 61.69 62.15 1oww s THR 59 Cb -0.03 -0.45 0.14 0.00 0.01 0.00 0.00 72.50 72.17 1oww s THR 59 CO 0.14 -0.05 0.60 -0.63 -0.69 0.00 0.00 174.62 173.98 1oww s ILE 60 N 2.25 5.20 0.40 1.82 1.01 -0.93 -4.94 121.20 126.01 1oww s ILE 60 Ca 0.04 -1.58 0.02 0.00 0.00 0.00 0.00 60.65 59.13 1oww s ILE 60 Cb -0.14 -4.40 -0.01 0.00 0.01 0.00 0.00 42.46 37.92 1oww s ILE 60 CO -0.08 -0.96 0.60 -0.54 0.00 0.00 0.00 174.94 173.96 1oww s LYS 61 N 1.57 3.16 0.00 2.79 1.02 -1.26 -1.10 119.74 125.92 1oww s LYS 61 Ca 0.08 -0.57 0.00 0.00 0.02 0.00 0.00 55.97 55.50 1oww s LYS 61 Cb -0.25 -2.64 0.00 0.00 -0.52 0.00 0.00 37.83 34.42 1oww s LYS 61 CO 0.01 -0.11 0.00 0.41 -0.92 0.00 0.00 175.35 174.75 1oww n GLY 62 N -1.92 0.48 3.48 -3.33 0.00 -1.20 -4.99 105.19 97.71 1oww n GLY 62 Ca -0.00 -0.39 -0.24 0.00 0.00 0.00 0.00 46.02 45.39 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 -1.56 2.62 0.20 0.99 1.43 -0.33 -5.07 118.68 116.96 1oww s LEU 63 Ca 0.00 -1.12 0.03 0.00 -1.03 0.00 0.00 54.13 52.01 1oww s LEU 63 Cb 0.00 -0.94 -0.03 0.00 0.03 0.00 0.00 46.19 45.25 1oww s LEU 63 CO 0.00 -0.14 0.33 -0.54 0.23 0.00 0.00 176.35 176.23 1oww s LYS 64 N -3.60 3.45 0.76 1.70 1.02 -1.26 -4.50 119.74 117.30 1oww s LYS 64 Ca 0.30 -0.64 -0.12 0.00 0.02 0.00 0.00 55.97 55.53 1oww s LYS 64 Cb -0.00 -2.91 0.04 0.00 -0.52 0.00 0.00 37.83 34.44 1oww s LYS 64 CO 0.14 0.46 1.11 -1.25 -0.92 0.00 0.00 175.35 174.90 1oww s PRO 65 N -3.61 2.43 -1.50 -1.68 0.04 -1.24 -4.42 135.00 125.03 1oww s PRO 65 Ca 0.35 0.43 0.00 0.00 0.04 0.00 0.00 61.00 61.81 1oww s PRO 65 Cb -0.10 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.46 1oww s PRO 65 CO 0.29 -1.33 0.00 0.41 0.04 0.00 0.00 177.00 176.41 1oww n GLY 66 N -2.83 1.44 3.23 0.56 0.00 -0.43 -4.90 105.19 102.25 1oww n GLY 66 Ca 0.07 -0.23 -0.27 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.43 1.65 -0.17 1.61 0.11 -1.12 -5.03 120.40 115.02 1oww s VAL 67 Ca 0.00 -0.91 -0.14 0.00 -2.93 0.00 0.00 61.98 58.00 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 0.45 0.29 0.54 -3.33 0.00 0.00 175.10 173.05 1oww s VAL 68 N -0.51 5.31 0.18 2.04 0.11 -1.26 -2.16 120.40 124.10 1oww s VAL 68 Ca 0.08 0.53 0.07 0.00 -2.93 0.00 0.00 61.98 59.73 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 0.38 0.04 -0.31 -3.33 0.00 0.00 175.10 171.87 1oww s TYR 69 N 0.56 2.92 -0.00 1.54 2.02 -0.43 -1.99 117.35 121.97 1oww s TYR 69 Ca 0.16 -0.11 -0.16 0.00 -0.37 0.00 0.00 57.07 56.59 1oww s TYR 69 Cb -0.13 -1.40 -0.06 0.00 -0.40 0.00 0.00 41.96 39.97 1oww s TYR 69 CO 0.04 0.52 0.44 -2.00 -1.57 0.00 0.00 175.55 172.98 1oww s GLU 70 N -3.05 4.00 0.03 -0.62 2.12 0.16 -2.12 118.70 119.22 1oww s GLU 70 Ca 0.29 0.46 0.04 0.00 0.36 0.00 0.00 54.97 56.11 1oww s GLU 70 Cb -0.09 -3.24 -0.02 0.00 0.26 0.00 0.00 34.13 31.03 1oww s GLU 70 CO 0.20 0.63 -0.11 0.20 -0.54 0.00 0.00 175.26 175.64 1oww s GLY 71 N -0.92 0.65 -0.01 -1.50 0.00 -0.91 -1.42 107.32 103.21 1oww s GLY 71 Ca 0.25 -0.73 0.00 0.00 0.00 0.00 0.00 44.72 44.24 1oww s GLY 71 CO 0.14 -0.73 -0.01 1.20 0.00 0.00 0.00 173.10 173.71 1oww s GLN 72 N -1.12 0.16 -0.45 2.90 -0.21 -0.79 -1.86 119.66 118.30 1oww s GLN 72 Ca -0.01 0.01 0.02 0.00 0.02 0.00 0.00 55.36 55.39 1oww s GLN 72 Cb -0.08 -0.25 0.12 0.00 1.00 0.00 0.00 33.01 33.81 1oww s GLN 72 CO 0.01 -0.03 0.20 -1.17 -2.12 0.00 0.00 175.29 172.18 1oww s LEU 73 N 0.38 4.80 -0.08 2.90 2.96 -0.63 -0.86 118.68 128.14 1oww s LEU 73 Ca -0.03 -2.50 -0.19 0.00 -0.22 0.00 0.00 54.13 51.19 1oww s LEU 73 Cb -0.06 -1.71 -0.04 0.00 0.50 0.00 0.00 46.19 44.88 1oww s LEU 73 CO -0.01 -0.36 0.51 -0.63 -1.32 0.00 0.00 176.35 174.54 1oww s ILE 74 N 0.44 5.11 -0.27 6.68 1.01 -0.07 -1.79 121.20 132.31 1oww s ILE 74 Ca 0.13 1.04 -0.04 0.00 0.00 0.00 0.00 60.65 61.79 1oww s ILE 74 Cb -0.22 -3.85 0.02 0.00 0.01 0.00 0.00 42.46 38.42 1oww s ILE 74 CO -0.04 0.36 0.00 -0.94 0.00 0.00 0.00 174.94 174.32 1oww s SER 75 N 0.36 4.68 0.20 3.58 1.04 0.08 -0.73 113.70 122.90 1oww s SER 75 Ca 0.28 -0.80 -0.05 0.00 0.48 0.00 0.00 55.95 55.86 1oww s SER 75 Cb -0.16 -1.76 -0.06 0.00 0.10 0.00 0.00 66.02 64.14 1oww s SER 75 CO 0.12 -0.15 0.45 -0.63 0.98 0.00 0.00 173.24 174.01 1oww s ILE 76 N 1.40 5.09 0.06 -1.02 -1.09 -0.62 -2.19 121.20 122.83 1oww s ILE 76 Ca 0.01 0.08 0.09 0.00 -2.23 0.00 0.00 60.65 58.60 1oww s ILE 76 Cb -0.17 -3.66 -0.03 0.00 -1.58 0.00 0.00 42.46 37.02 1oww s ILE 76 CO -0.01 -0.09 -0.25 -1.10 -1.23 0.00 0.00 174.94 172.26 1oww s GLN 77 N -2.96 1.79 0.00 2.79 -0.21 -0.85 -1.54 119.66 118.67 1oww s GLN 77 Ca 0.43 -1.13 0.00 0.00 0.02 0.00 0.00 55.36 54.68 1oww s GLN 77 Cb -0.11 -2.01 0.00 0.00 1.00 0.00 0.00 33.01 31.88 1oww s GLN 77 CO 0.26 0.51 1.32 1.04 -2.12 0.00 0.00 175.29 176.29 1oww n GLN 78 N 1.55 0.86 -0.16 2.91 6.02 -1.26 -2.57 117.38 124.74 1oww n GLN 78 Ca -0.17 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.82 1oww n GLN 78 Cb 0.52 -1.07 0.00 0.00 1.02 0.00 0.00 30.24 30.72 1oww n GLN 78 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 1oww n TYR 79 N 1.10 0.00 0.00 1.08 4.01 -1.26 -5.00 117.16 117.09 1oww n TYR 79 Ca 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 57.90 57.69 1oww n TYR 79 Cb 0.43 -0.02 0.00 0.00 -0.31 0.00 0.00 39.34 39.44 1oww n TYR 79 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1oww n GLY 80 N -0.06 1.92 3.88 2.72 0.00 -1.06 -5.04 105.19 107.55 1oww n GLY 80 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.33 3.49 -0.08 1.61 3.76 -1.25 -4.92 115.29 115.57 1oww s HIS 81 Ca 0.00 1.14 -0.06 0.00 -0.15 0.00 0.00 55.06 55.98 1oww s HIS 81 Cb 0.00 -2.83 0.03 0.00 1.11 0.00 0.00 32.58 30.88 1oww s HIS 81 CO 0.00 -0.86 0.20 -0.65 -0.85 0.00 0.00 174.74 172.58 1oww s GLN 82 N -5.22 0.21 -0.10 1.40 -0.21 -1.26 -2.02 119.66 112.47 1oww s GLN 82 Ca 0.56 0.33 0.03 0.00 0.02 0.00 0.00 55.36 56.30 1oww s GLN 82 Cb -0.11 0.04 -0.01 0.00 1.00 0.00 0.00 33.01 33.94 1oww s GLN 82 CO 0.52 -0.06 -0.21 -1.21 -2.12 0.00 0.00 175.29 172.21 1oww s GLU 83 N 0.40 3.02 -0.14 2.91 8.01 -0.93 -4.99 118.70 126.98 1oww s GLU 83 Ca -0.02 -0.83 -0.04 0.00 0.01 0.00 0.00 54.97 54.08 1oww s GLU 83 Cb -0.04 -2.36 -0.03 0.00 -4.31 0.00 0.00 34.13 27.39 1oww s GLU 83 CO -0.02 0.24 0.00 0.54 0.01 0.00 0.00 175.26 176.04 1oww s VAL 84 N 0.21 4.27 -0.12 2.63 0.11 -1.26 -0.74 120.40 125.49 1oww s VAL 84 Ca -0.13 -0.23 -0.04 0.00 -2.93 0.00 0.00 61.98 58.64 1oww s VAL 84 Cb -0.16 -2.87 -0.04 0.00 -1.53 0.00 0.00 36.38 31.78 1oww s VAL 84 CO 0.07 0.52 0.04 -0.89 -3.33 0.00 0.00 175.10 171.51 1oww s THR 85 N 0.02 4.65 0.03 5.04 2.01 -0.74 -4.56 115.64 122.09 1oww s THR 85 Ca 0.03 -0.11 0.03 0.00 0.31 0.00 0.00 61.69 61.94 1oww s THR 85 Cb -0.13 -3.00 -0.02 0.00 0.01 0.00 0.00 72.50 69.36 1oww s THR 85 CO 0.02 0.58 -0.09 0.00 -0.69 0.00 0.00 174.62 174.44 1oww s ARG 86 N -0.61 0.61 0.25 4.92 1.70 -1.26 -1.60 118.95 122.95 1oww s ARG 86 Ca 0.11 -0.59 -0.17 0.00 -0.47 0.00 0.00 55.73 54.61 1oww s ARG 86 Cb -0.12 -0.50 0.06 0.00 -0.57 0.00 0.00 34.95 33.82 1oww s ARG 86 CO 0.02 0.12 0.84 1.97 -1.08 0.00 0.00 175.30 177.17 1oww n PHE 87 N 2.01 -1.70 -4.12 5.89 1.16 -0.78 -5.02 117.46 114.90 1oww n PHE 87 Ca -0.19 -1.38 -0.10 0.00 -1.87 0.00 0.00 57.45 53.91 1oww n PHE 87 Cb 0.56 0.68 -0.10 0.00 -1.61 0.00 0.00 39.48 39.01 1oww n PHE 87 CO 0.00 0.00 0.00 0.16 -1.87 0.00 0.00 176.76 175.05 1oww s ASP 88 N -3.05 0.89 0.22 5.98 -4.77 -1.26 -2.14 116.67 112.54 1oww s ASP 88 Ca 0.18 -0.90 -0.04 0.00 -3.30 0.00 0.00 52.55 48.49 1oww s ASP 88 Cb -0.03 0.11 -0.03 0.00 -1.09 0.00 0.00 42.92 41.88 1oww s ASP 88 CO 0.07 -0.44 0.25 0.72 0.70 0.00 0.00 175.17 176.47 1oww s PHE 89 N -3.20 0.96 -0.01 2.11 -0.71 -0.90 -4.87 117.98 111.36 1oww s PHE 89 Ca 0.05 -1.21 0.05 0.00 -1.04 0.00 0.00 56.93 54.79 1oww s PHE 89 Cb 0.02 -0.34 -0.01 0.00 -1.21 0.00 0.00 43.02 41.48 1oww s PHE 89 CO -0.05 -0.77 -0.18 0.99 -1.34 0.00 0.00 175.22 173.88 1oww s THR 90 N -4.05 1.39 -0.27 -4.49 2.01 -1.26 -1.32 115.64 107.65 1oww s THR 90 Ca 0.34 -0.77 -0.03 0.00 0.31 0.00 0.00 61.69 61.54 1oww s THR 90 Cb 0.04 -1.16 0.02 0.00 0.01 0.00 0.00 72.50 71.42 1oww s THR 90 CO 0.12 0.38 -0.00 -0.89 -0.69 0.00 0.00 174.62 173.54 1oww s THR 91 N -0.43 3.28 0.33 -0.82 2.01 -0.92 -4.82 115.64 114.27 1oww s THR 91 Ca 0.07 -0.97 0.05 0.00 0.31 0.00 0.00 61.69 61.15 1oww s THR 91 Cb -0.07 -2.71 -0.07 0.00 0.01 0.00 0.00 72.50 69.66 1oww s THR 91 CO -0.01 0.10 0.01 0.42 -0.69 0.00 0.00 174.62 174.46 1oww s THR 92 N 1.37 1.54 -2.10 -0.82 -4.23 -1.26 -1.31 115.64 108.83 1oww s THR 92 Ca 0.00 -2.04 0.31 0.00 -1.18 0.00 0.00 61.69 58.79 1oww s THR 92 Cb -0.17 -2.75 0.84 0.00 1.34 0.00 0.00 72.50 71.75 1oww s THR 92 CO -0.01 -0.08 2.14 -0.24 -0.54 0.00 0.00 174.62 175.88