#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pjw s LYS 2 N 0.00 0.85 0.47 -1.24 1.02 -1.26 -5.16 119.74 114.42 1pjw s LYS 2 Ca 0.00 -0.54 -0.12 0.00 0.02 0.00 0.00 55.97 55.33 1pjw s LYS 2 Cb 0.00 0.37 -0.06 0.00 -0.52 0.00 0.00 37.83 37.62 1pjw s LYS 2 CO 0.00 -0.28 0.86 -0.48 -0.92 0.00 0.00 175.35 174.53 1pjw s LEU 3 N -2.19 3.67 0.40 3.17 0.05 -1.26 -5.08 118.68 117.45 1pjw s LEU 3 Ca -0.03 1.27 0.08 0.00 0.05 0.00 0.00 54.13 55.49 1pjw s LEU 3 Cb -0.00 -4.19 0.01 0.00 -2.05 0.00 0.00 46.19 39.95 1pjw s LEU 3 CO -0.05 -0.53 0.55 0.00 -0.55 0.00 0.00 176.35 175.77 1pjw s ALA 4 N -2.59 4.47 -1.32 1.48 0.00 -1.26 -5.00 121.76 117.53 1pjw s ALA 4 Ca 0.53 -1.62 -0.06 0.00 0.00 0.00 0.00 51.96 50.81 1pjw s ALA 4 Cb -0.10 -1.64 0.12 0.00 0.00 0.00 0.00 23.12 21.50 1pjw s ALA 4 CO 0.36 -0.23 2.31 1.28 0.00 0.00 0.00 175.76 179.48 1pjw n LEU 5 N -1.81 7.85 -4.90 0.00 4.32 -1.26 -4.96 117.00 116.24 1pjw n LEU 5 Ca 0.06 -4.84 -0.32 0.00 -0.02 0.00 0.00 56.01 50.89 1pjw n LEU 5 Cb 0.59 -1.38 -0.05 0.00 -1.62 0.00 0.00 43.42 40.96 1pjw n LEU 5 CO 0.40 1.95 -0.04 -0.75 -1.22 0.00 0.00 177.39 177.73 1pjw s LYS 6 N -0.84 3.55 0.00 3.23 2.20 -1.26 -4.60 119.74 122.03 1pjw s LYS 6 Ca 0.52 -0.21 0.00 0.00 -0.36 0.00 0.00 55.97 55.92 1pjw s LYS 6 Cb 0.17 -2.94 0.00 0.00 -1.51 0.00 0.00 37.83 33.55 1pjw s LYS 6 CO -0.08 0.54 0.00 0.41 -0.36 0.00 0.00 175.35 175.86 1pjw n GLY 7 N 0.28 3.48 2.83 5.54 0.00 -1.26 -5.06 105.19 111.00 1pjw n GLY 7 Ca -0.04 -0.75 -0.15 0.00 0.00 0.00 0.00 46.02 45.08 1pjw n GLY 7 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1pjw s THR 8 N 0.00 -0.09 1.09 2.61 -4.23 -1.26 -5.14 115.64 108.62 1pjw s THR 8 Ca 0.00 0.25 -0.17 0.00 -1.18 0.00 0.00 61.69 60.58 1pjw s THR 8 Cb 0.00 -0.18 0.14 0.00 1.34 0.00 0.00 72.50 73.80 1pjw s THR 8 CO 0.00 0.10 0.11 0.41 -0.54 0.00 0.00 174.62 174.70 1pjw n THR 9 N 4.47 0.00 -4.13 3.99 -1.04 -1.26 -5.03 114.28 111.28 1pjw n THR 9 Ca -0.22 -0.17 -0.09 0.00 -2.04 0.00 0.00 64.05 61.53 1pjw n THR 9 Cb 0.51 -0.56 -0.10 0.00 -1.82 0.00 0.00 70.33 68.36 1pjw n THR 9 CO 0.00 0.00 0.00 -0.31 -0.64 0.00 0.00 175.07 174.12 1pjw s TYR 10 N -2.15 0.72 -0.19 -1.42 2.02 -1.26 -5.10 117.35 109.96 1pjw s TYR 10 Ca 0.48 -1.04 -0.29 0.00 -0.37 0.00 0.00 57.07 55.85 1pjw s TYR 10 Cb -0.09 -0.46 -0.02 0.00 -0.40 0.00 0.00 41.96 40.99 1pjw s TYR 10 CO 0.53 -0.32 1.44 0.20 -1.57 0.00 0.00 175.55 175.83 1pjw s GLY 11 N -2.99 1.44 -0.39 0.71 0.00 -1.26 -4.97 107.32 99.86 1pjw s GLY 11 Ca 0.12 0.46 -0.04 0.00 0.00 0.00 0.00 44.72 45.26 1pjw s GLY 11 CO -0.06 2.76 0.18 -3.16 0.00 0.00 0.00 173.10 172.83 1pjw s MET 12 N 4.09 2.22 -0.24 2.90 0.23 -1.26 -2.53 119.30 124.70 1pjw s MET 12 Ca 0.63 -1.64 -0.02 0.00 -1.03 0.00 0.00 55.69 53.62 1pjw s MET 12 Cb -0.24 -3.56 0.12 0.00 -1.53 0.00 0.00 34.83 29.62 1pjw s MET 12 CO 0.23 -0.97 0.32 0.00 -2.03 0.00 0.00 175.02 172.57 1pjw n THR 14 N 5.34 0.00 0.52 0.00 -1.04 -1.26 -4.37 114.28 113.47 1pjw n THR 14 Ca -0.04 -1.42 -0.02 0.00 -2.04 0.00 0.00 64.05 60.53 1pjw n THR 14 Cb 0.49 1.46 0.07 0.00 -1.82 0.00 0.00 70.33 70.53 1pjw n THR 14 CO 0.00 0.00 0.00 -1.84 -0.64 0.00 0.00 175.07 172.59 1pjw n GLU 15 N 0.73 1.59 -3.02 -2.82 -0.00 -1.26 -4.30 120.64 111.55 1pjw n GLU 15 Ca 0.06 -0.72 -0.26 0.00 -0.00 0.00 0.00 57.16 56.25 1pjw n GLU 15 Cb 0.69 -1.47 -0.04 0.00 -0.00 0.00 0.00 31.44 30.61 1pjw n GLU 15 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.13 178.76 1pjw n LYS 16 N 0.13 2.79 -3.86 3.44 4.01 -1.26 -4.86 118.16 118.55 1pjw n LYS 16 Ca 0.10 -4.59 -0.33 0.00 -0.51 0.00 0.00 58.31 52.98 1pjw n LYS 16 Cb 0.63 -2.14 -0.05 0.00 -0.51 0.00 0.00 35.03 32.96 1pjw n LYS 16 CO 0.00 0.00 0.00 0.12 -1.11 0.00 0.00 177.40 176.41 1pjw s PHE 17 N -3.19 3.54 0.04 2.13 5.36 -1.26 -1.63 117.98 122.97 1pjw s PHE 17 Ca 0.47 0.40 0.06 0.00 -0.96 0.00 0.00 56.93 56.89 1pjw s PHE 17 Cb 0.28 -1.86 -0.02 0.00 -0.34 0.00 0.00 43.02 41.07 1pjw s PHE 17 CO -0.12 0.61 -0.16 0.45 -1.46 0.00 0.00 175.22 174.54 1pjw s SER 18 N -2.04 1.95 -0.59 6.13 0.15 -0.15 -4.90 113.70 114.25 1pjw s SER 18 Ca 0.30 -0.48 -0.25 0.00 0.70 0.00 0.00 55.95 56.22 1pjw s SER 18 Cb -0.13 -0.14 0.04 0.00 -1.71 0.00 0.00 66.02 64.08 1pjw s SER 18 CO 0.20 0.08 1.01 -0.36 1.20 0.00 0.00 173.24 175.37 1pjw s PHE 19 N -0.83 2.70 -0.12 3.44 0.08 -1.26 -1.17 117.98 120.82 1pjw s PHE 19 Ca 0.04 -0.06 0.06 0.00 0.12 0.00 0.00 56.93 57.09 1pjw s PHE 19 Cb -0.08 -4.21 -0.24 0.00 -0.57 0.00 0.00 43.02 37.92 1pjw s PHE 19 CO 0.01 -1.50 0.35 0.00 -0.10 0.00 0.00 175.22 173.99 1pjw n ALA 20 N 7.79 1.29 -2.56 5.36 0.00 0.43 -4.91 120.51 127.93 1pjw n ALA 20 Ca 0.02 -0.85 -0.10 0.00 0.00 0.00 0.00 53.44 52.51 1pjw n ALA 20 Cb 0.47 -0.58 -0.08 0.00 0.00 0.00 0.00 19.45 19.26 1pjw n ALA 20 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1pjw s LYS 21 N -2.56 1.16 0.63 0.00 1.02 -0.90 -4.97 119.74 114.12 1pjw s LYS 21 Ca -0.15 -1.32 -0.07 0.00 0.02 0.00 0.00 55.97 54.44 1pjw s LYS 21 Cb 0.07 0.34 0.01 0.00 -0.52 0.00 0.00 37.83 37.74 1pjw s LYS 21 CO 0.78 -0.41 0.96 -0.80 -0.92 0.00 0.00 175.35 174.96 1pjw s ASN 22 N -3.03 5.48 0.22 2.83 0.02 -1.26 -4.13 114.94 115.08 1pjw s ASN 22 Ca 0.23 0.80 -0.30 0.00 -1.02 0.00 0.00 52.86 52.57 1pjw s ASN 22 Cb 0.04 -1.71 -0.09 0.00 0.02 0.00 0.00 41.25 39.52 1pjw s ASN 22 CO 0.04 -1.18 1.18 -2.16 0.02 0.00 0.00 177.10 174.99 1pjw s PRO 23 N -5.11 4.52 0.32 -0.60 0.04 -1.26 -4.62 135.00 128.30 1pjw s PRO 23 Ca 0.55 1.88 0.06 0.00 0.04 0.00 0.00 61.00 63.53 1pjw s PRO 23 Cb -0.11 -3.21 -0.06 0.00 0.04 0.00 0.00 34.50 31.16 1pjw s PRO 23 CO 0.47 -0.02 -0.01 0.00 0.04 0.00 0.00 177.00 177.49 1pjw s ALA 24 N -0.43 2.51 -0.15 8.56 0.00 -0.48 -4.85 121.76 126.92 1pjw s ALA 24 Ca 0.50 -2.03 -0.05 0.00 0.00 0.00 0.00 51.96 50.38 1pjw s ALA 24 Cb -0.33 0.35 -0.04 0.00 0.00 0.00 0.00 23.12 23.10 1pjw s ALA 24 CO 0.39 -0.16 0.02 0.34 0.00 0.00 0.00 175.76 176.35 1pjw s ASP 25 N -3.51 5.33 -0.05 0.00 2.15 -1.26 -1.32 116.67 118.01 1pjw s ASP 25 Ca 0.33 0.05 0.12 0.00 0.43 0.00 0.00 52.55 53.47 1pjw s ASP 25 Cb 0.07 -1.82 -0.17 0.00 -0.30 0.00 0.00 42.92 40.69 1pjw s ASP 25 CO 0.14 0.22 0.20 0.35 -0.17 0.00 0.00 175.17 175.91 1pjw n THR 26 N 3.20 0.25 0.00 1.71 -2.24 -1.02 -5.01 114.28 111.16 1pjw n THR 26 Ca -0.17 -0.34 0.00 0.00 -2.27 0.00 0.00 64.05 61.26 1pjw n THR 26 Cb 0.53 -0.07 0.00 0.00 -2.10 0.00 0.00 70.33 68.69 1pjw n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1pjw n GLY 27 N 1.96 2.40 2.69 3.38 0.00 -1.26 -5.06 105.19 109.31 1pjw n GLY 27 Ca -0.07 0.01 -0.29 0.00 0.00 0.00 0.00 46.02 45.66 1pjw n GLY 27 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 1pjw s HIS 28 N 2.17 1.96 0.00 1.61 -3.43 -1.26 -4.73 115.29 111.62 1pjw s HIS 28 Ca 0.00 -2.43 0.00 0.00 -0.80 0.00 0.00 55.06 51.83 1pjw s HIS 28 Cb 0.00 -1.84 0.00 0.00 -1.43 0.00 0.00 32.58 29.31 1pjw s HIS 28 CO 0.00 -0.77 0.00 0.41 -2.00 0.00 0.00 174.74 172.38 1pjw n GLY 29 N 3.45 1.19 3.04 -1.38 0.00 -1.26 -5.08 105.19 105.15 1pjw n GLY 29 Ca 0.10 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.81 1pjw n GLY 29 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1pjw s THR 30 N -2.00 1.96 0.09 2.61 -4.23 -1.26 -4.25 115.64 108.55 1pjw s THR 30 Ca 0.00 -1.41 0.03 0.00 -1.18 0.00 0.00 61.69 59.13 1pjw s THR 30 Cb 0.00 -2.07 -0.04 0.00 1.34 0.00 0.00 72.50 71.73 1pjw s THR 30 CO 0.00 0.03 0.11 -0.69 -0.54 0.00 0.00 174.62 173.53 1pjw s VAL 31 N 1.22 4.67 -0.04 2.29 1.01 -0.42 -2.44 120.40 126.68 1pjw s VAL 31 Ca -0.06 -0.74 0.04 0.00 0.00 0.00 0.00 61.98 61.21 1pjw s VAL 31 Cb -0.19 -3.27 0.00 0.00 0.00 0.00 0.00 36.38 32.93 1pjw s VAL 31 CO -0.06 0.10 -0.14 0.68 0.00 0.00 0.00 175.10 175.68 1pjw s VAL 32 N -1.45 1.20 0.05 2.92 -7.23 -0.43 -1.69 120.40 113.77 1pjw s VAL 32 Ca 0.30 -0.59 0.03 0.00 -1.81 0.00 0.00 61.98 59.92 1pjw s VAL 32 Cb -0.12 -1.05 -0.03 0.00 0.56 0.00 0.00 36.38 35.75 1pjw s VAL 32 CO 0.23 0.35 -0.10 -0.51 -0.31 0.00 0.00 175.10 174.77 1pjw s ILE 33 N 0.13 0.73 -0.31 -0.62 2.07 -0.92 -1.38 121.20 120.91 1pjw s ILE 33 Ca -0.04 -1.18 0.03 0.00 -1.41 0.00 0.00 60.65 58.05 1pjw s ILE 33 Cb -0.11 -0.79 0.08 0.00 0.13 0.00 0.00 42.46 41.78 1pjw s ILE 33 CO 0.02 -0.35 -0.01 -0.70 -1.91 0.00 0.00 174.94 171.99 1pjw s GLU 34 N -1.70 1.78 -0.09 3.50 2.12 -1.26 -1.03 118.70 122.03 1pjw s GLU 34 Ca -0.07 -1.68 0.00 0.00 0.36 0.00 0.00 54.97 53.59 1pjw s GLU 34 Cb -0.10 -3.10 -0.03 0.00 0.26 0.00 0.00 34.13 31.17 1pjw s GLU 34 CO 0.01 -0.80 -0.08 -0.51 -0.54 0.00 0.00 175.26 173.34 1pjw s LEU 35 N 0.98 3.10 -0.15 2.70 1.02 0.07 -0.43 118.68 125.98 1pjw s LEU 35 Ca 0.03 -0.08 -0.25 0.00 0.02 0.00 0.00 54.13 53.85 1pjw s LEU 35 Cb -0.19 -1.68 -0.02 0.00 0.02 0.00 0.00 46.19 44.31 1pjw s LEU 35 CO -0.07 0.31 0.81 -0.44 0.02 0.00 0.00 176.35 176.99 1pjw s SER 36 N -0.50 6.97 -0.68 2.29 0.01 -0.32 0.12 113.70 121.60 1pjw s SER 36 Ca 0.07 1.18 -0.20 0.00 1.31 0.00 0.00 55.95 58.32 1pjw s SER 36 Cb -0.12 -2.45 0.11 0.00 0.21 0.00 0.00 66.02 63.77 1pjw s SER 36 CO 0.02 -0.35 0.85 -0.47 0.41 0.00 0.00 173.24 173.70 1pjw s TYR 37 N 1.90 2.97 -1.17 2.43 5.04 -1.01 -0.98 117.35 126.53 1pjw s TYR 37 Ca 0.38 -0.98 -0.07 0.00 -2.44 0.00 0.00 57.07 53.96 1pjw s TYR 37 Cb -0.17 -4.13 0.24 0.00 0.35 0.00 0.00 41.96 38.26 1pjw s TYR 37 CO 0.14 -1.41 1.59 0.45 -1.34 0.00 0.00 175.55 174.97 1pjw n SER 38 N 6.62 5.73 -4.06 4.32 2.88 -0.65 -4.17 113.62 124.29 1pjw n SER 38 Ca -0.01 -3.22 -0.28 0.00 -1.33 0.00 0.00 58.87 54.02 1pjw n SER 38 Cb 0.45 -1.39 -0.17 0.00 -0.75 0.00 0.00 64.21 62.35 1pjw n SER 38 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1pjw s GLY 39 N -0.05 1.01 -0.03 0.46 0.00 -1.26 -4.83 107.32 102.62 1pjw s GLY 39 Ca 0.35 -0.68 0.03 0.00 0.00 0.00 0.00 44.72 44.42 1pjw s GLY 39 CO 0.04 0.17 0.84 -1.26 0.00 0.00 0.00 173.10 172.89 1pjw n SER 40 N 4.07 1.49 0.05 1.64 2.88 -1.26 -3.54 113.62 118.95 1pjw n SER 40 Ca -0.20 -2.11 0.06 0.00 -1.33 0.00 0.00 58.87 55.29 1pjw n SER 40 Cb 0.51 -0.39 -0.07 0.00 -0.75 0.00 0.00 64.21 63.51 1pjw n SER 40 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1pjw n ASP 41 N 0.04 0.66 0.00 -3.46 9.92 -1.26 -5.08 116.55 117.37 1pjw n ASP 41 Ca 0.05 0.27 0.00 0.00 -0.53 0.00 0.00 54.79 54.58 1pjw n ASP 41 Cb 0.32 0.66 0.00 0.00 -0.64 0.00 0.00 41.12 41.46 1pjw n ASP 41 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1pjw n GLY 42 N 1.30 -0.61 3.79 0.44 0.00 -1.23 -5.01 105.19 103.87 1pjw n GLY 42 Ca -0.06 -2.17 -0.34 0.00 0.00 0.00 0.00 46.02 43.45 1pjw n GLY 42 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1pjw s PRO 43 N 0.00 3.65 -0.05 1.61 0.04 -1.26 -4.94 135.00 134.04 1pjw s PRO 43 Ca 0.00 1.42 -0.31 0.00 0.04 0.00 0.00 61.00 62.15 1pjw s PRO 43 Cb 0.00 -2.07 0.11 0.00 0.04 0.00 0.00 34.50 32.59 1pjw s PRO 43 CO 0.00 -0.57 1.04 0.00 0.04 0.00 0.00 177.00 177.51 1pjw s LYS 45 N -2.84 3.99 -0.30 0.00 -0.14 -1.05 -2.76 119.74 116.65 1pjw s LYS 45 Ca 0.08 1.89 -0.29 0.00 -1.36 0.00 0.00 55.97 56.29 1pjw s LYS 45 Cb -0.01 -3.99 -0.01 0.00 -1.68 0.00 0.00 37.83 32.14 1pjw s LYS 45 CO -0.06 -1.06 1.56 0.42 -0.76 0.00 0.00 175.35 175.46 1pjw s ILE 46 N 4.58 3.76 -0.96 2.17 -1.09 0.50 -3.32 121.20 126.84 1pjw s ILE 46 Ca 0.71 0.83 -0.24 0.00 -2.23 0.00 0.00 60.65 59.72 1pjw s ILE 46 Cb -0.28 -3.87 0.05 0.00 -1.58 0.00 0.00 42.46 36.78 1pjw s ILE 46 CO 0.28 -0.45 1.41 -2.16 -1.23 0.00 0.00 174.94 172.79 1pjw s PRO 47 N 4.86 3.51 0.06 2.79 0.04 -1.26 -4.33 135.00 140.67 1pjw s PRO 47 Ca 0.69 -0.97 0.04 0.00 0.04 0.00 0.00 61.00 60.79 1pjw s PRO 47 Cb -0.21 -5.13 -0.03 0.00 0.04 0.00 0.00 34.50 29.18 1pjw s PRO 47 CO 0.30 -2.19 -0.11 0.42 0.04 0.00 0.00 177.00 175.46 1pjw s ILE 48 N 5.06 0.85 0.23 0.56 1.01 -1.26 -1.78 121.20 125.87 1pjw s ILE 48 Ca 0.44 -1.20 0.09 0.00 0.00 0.00 0.00 60.65 59.98 1pjw s ILE 48 Cb -0.02 -0.86 -0.05 0.00 0.01 0.00 0.00 42.46 41.55 1pjw s ILE 48 CO -0.05 -0.30 -0.17 0.68 0.00 0.00 0.00 174.94 175.10 1pjw s VAL 49 N -1.32 2.00 -0.22 2.92 -7.23 -0.62 -5.00 120.40 110.93 1pjw s VAL 49 Ca -0.06 -2.26 -0.03 0.00 -1.81 0.00 0.00 61.98 57.83 1pjw s VAL 49 Cb -0.10 -2.12 0.07 0.00 0.56 0.00 0.00 36.38 34.79 1pjw s VAL 49 CO 0.01 -0.51 0.05 -0.44 -0.31 0.00 0.00 175.10 173.91 1pjw s SER 50 N -3.34 3.12 0.18 4.85 0.01 -1.26 -2.43 113.70 114.83 1pjw s SER 50 Ca 0.25 -0.98 0.08 0.00 1.31 0.00 0.00 55.95 56.61 1pjw s SER 50 Cb -0.03 -0.61 -0.04 0.00 0.21 0.00 0.00 66.02 65.55 1pjw s SER 50 CO 0.10 -0.34 -0.17 0.68 0.41 0.00 0.00 173.24 173.92 1pjw s VAL 51 N 1.85 1.83 1.02 3.43 -7.23 -0.72 0.91 120.40 121.48 1pjw s VAL 51 Ca 0.02 -2.02 -0.13 0.00 -1.81 0.00 0.00 61.98 58.03 1pjw s VAL 51 Cb -0.17 -1.92 0.13 0.00 0.56 0.00 0.00 36.38 34.98 1pjw s VAL 51 CO -0.13 -0.40 0.65 0.00 -0.31 0.00 0.00 175.10 174.92 1pjw n ALA 52 N 0.06 -2.48 -1.67 1.32 0.00 -1.26 0.28 120.51 116.77 1pjw n ALA 52 Ca -0.11 -0.84 -0.43 0.00 0.00 0.00 0.00 53.44 52.06 1pjw n ALA 52 Cb 0.58 -1.89 -0.03 0.00 0.00 0.00 0.00 19.45 18.10 1pjw n ALA 52 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1pjw n SER 53 N -2.93 4.09 -0.20 0.00 7.64 0.80 -1.73 113.62 121.30 1pjw n SER 53 Ca 0.06 0.93 -0.01 0.00 1.01 0.00 0.00 58.87 60.85 1pjw n SER 53 Cb 0.55 -1.52 -0.00 0.00 -1.01 0.00 0.00 64.21 62.23 1pjw n SER 53 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 1pjw n LEU 54 N 7.04 -1.12 -3.72 -3.43 -0.00 -1.26 -4.83 117.00 109.68 1pjw n LEU 54 Ca 0.20 -0.00 -0.28 0.00 -0.00 0.00 0.00 56.01 55.92 1pjw n LEU 54 Cb 0.39 -0.67 -0.12 0.00 -0.00 0.00 0.00 43.42 43.02 1pjw n LEU 54 CO 0.68 -0.01 -0.18 0.20 -0.00 0.00 0.00 177.39 178.07 1pjw s ASN 55 N -2.94 3.60 0.00 1.96 -0.87 -0.70 -4.89 114.94 111.09 1pjw s ASN 55 Ca 0.00 -3.18 0.16 0.00 -1.57 0.00 0.00 52.86 48.26 1pjw s ASN 55 Cb -0.00 -1.15 0.43 0.00 -0.02 0.00 0.00 41.25 40.51 1pjw s ASN 55 CO 0.00 -0.18 1.36 -0.67 -2.57 0.00 0.00 177.10 175.04 1pjw n ASP 56 N 2.80 3.31 -0.00 -1.22 2.03 -1.26 -4.35 116.55 117.86 1pjw n ASP 56 Ca 0.17 -1.99 0.03 0.00 0.52 0.00 0.00 54.79 53.53 1pjw n ASP 56 Cb 0.38 -0.32 -0.05 0.00 -0.72 0.00 0.00 41.12 40.41 1pjw n ASP 56 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51 1pjw n MET 57 N 0.98 2.23 -3.78 -0.67 2.81 -1.26 -4.96 117.12 112.46 1pjw n MET 57 Ca 0.17 -0.03 -0.22 0.00 -1.81 0.00 0.00 57.70 55.80 1pjw n MET 57 Cb 0.50 -1.01 -0.17 0.00 -0.71 0.00 0.00 33.22 31.83 1pjw n MET 57 CO 0.00 0.00 0.00 0.95 1.51 0.00 0.00 175.97 178.43 1pjw s THR 58 N -2.10 0.29 0.15 2.03 -4.23 -1.26 -5.12 115.64 105.40 1pjw s THR 58 Ca -0.00 0.16 -0.30 0.00 -1.18 0.00 0.00 61.69 60.37 1pjw s THR 58 Cb 0.05 -0.45 -0.07 0.00 1.34 0.00 0.00 72.50 73.36 1pjw s THR 58 CO 0.27 0.24 1.20 -2.16 -0.54 0.00 0.00 174.62 173.64 1pjw s PRO 59 N 1.90 4.47 0.00 3.99 0.04 -1.26 -4.76 135.00 139.38 1pjw s PRO 59 Ca 0.03 1.86 0.00 0.00 0.04 0.00 0.00 61.00 62.93 1pjw s PRO 59 Cb -0.12 -3.27 0.00 0.00 0.04 0.00 0.00 34.50 31.15 1pjw s PRO 59 CO -0.04 -0.14 0.00 1.33 0.04 0.00 0.00 177.00 178.19 1pjw n VAL 60 N 2.90 0.00 -2.34 -0.36 0.24 -1.25 -5.06 118.33 112.46 1pjw n VAL 60 Ca 0.06 0.00 -0.38 0.00 -2.04 0.00 0.00 64.34 61.98 1pjw n VAL 60 Cb 0.45 0.00 -0.02 0.00 -1.47 0.00 0.00 33.84 32.80 1pjw n VAL 60 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 1pjw s GLY 61 N -1.25 2.83 0.20 7.63 0.00 0.26 -4.68 107.32 112.31 1pjw s GLY 61 Ca 0.00 0.90 0.09 0.00 0.00 0.00 0.00 44.72 45.72 1pjw s GLY 61 CO 0.00 1.39 -0.19 0.50 0.00 0.00 0.00 173.10 174.81 1pjw s ARG 62 N -2.39 1.40 -0.22 2.90 0.52 -1.24 -4.56 118.95 115.36 1pjw s ARG 62 Ca 0.58 -1.53 -0.14 0.00 -0.52 0.00 0.00 55.73 54.12 1pjw s ARG 62 Cb -0.29 -1.45 -0.04 0.00 0.52 0.00 0.00 34.95 33.69 1pjw s ARG 62 CO 0.36 0.28 0.30 -0.51 0.02 0.00 0.00 175.30 175.75 1pjw s LEU 63 N -2.97 4.13 0.65 2.53 1.43 -1.26 0.06 118.68 123.24 1pjw s LEU 63 Ca 0.21 0.33 0.25 0.00 -1.03 0.00 0.00 54.13 53.89 1pjw s LEU 63 Cb -0.05 -2.34 1.34 0.00 0.03 0.00 0.00 46.19 45.18 1pjw s LEU 63 CO 0.09 -0.02 1.76 0.58 0.23 0.00 0.00 176.35 178.99 1pjw h VAL 64 N 5.04 0.08 -4.05 -1.59 2.07 -1.64 -3.42 116.25 112.74 1pjw h VAL 64 Ca -0.37 0.00 -0.33 0.00 0.82 0.00 0.00 66.70 66.83 1pjw h VAL 64 Cb 1.17 0.54 -0.15 0.00 -1.52 0.00 0.00 31.29 31.33 1pjw h VAL 64 CO 0.69 0.00 -0.61 0.28 0.02 0.00 0.00 177.57 177.95 1pjw s THR 65 N -4.21 0.35 0.25 2.57 -1.32 -1.26 -5.02 115.64 107.02 1pjw s THR 65 Ca -0.03 -2.00 -0.03 0.00 -1.21 0.00 0.00 61.69 58.41 1pjw s THR 65 Cb 0.09 -2.58 0.05 0.00 -1.51 0.00 0.00 72.50 68.56 1pjw s THR 65 CO 0.30 0.00 0.12 1.33 -2.21 0.00 0.00 174.62 174.16 1pjw n VAL 66 N -0.42 0.00 -1.57 5.08 0.24 -1.26 -4.68 118.33 115.71 1pjw n VAL 66 Ca 0.01 0.00 -0.52 0.00 -2.04 0.00 0.00 64.34 61.78 1pjw n VAL 66 Cb 0.66 -0.14 -0.06 0.00 -1.47 0.00 0.00 33.84 32.83 1pjw n VAL 66 CO 0.00 0.00 0.00 -0.46 -2.14 0.00 0.00 176.83 174.23 1pjw n ASN 67 N -1.97 1.29 -4.68 -1.34 0.23 -1.26 -4.84 115.26 102.69 1pjw n ASN 67 Ca 0.02 1.13 -0.42 0.00 -0.53 0.00 0.00 54.58 54.77 1pjw n ASN 67 Cb 0.09 -1.15 -0.03 0.00 -2.08 0.00 0.00 39.78 36.61 1pjw n ASN 67 CO 0.00 0.00 0.00 -2.16 -0.93 0.00 0.00 177.26 174.17 1pjw s PRO 68 N 0.22 4.27 0.09 -0.53 0.04 -1.26 -4.89 135.00 132.95 1pjw s PRO 68 Ca 0.83 1.84 0.02 0.00 0.04 0.00 0.00 61.00 63.73 1pjw s PRO 68 Cb -0.98 -3.67 -0.04 0.00 0.04 0.00 0.00 34.50 29.85 1pjw s PRO 68 CO 0.49 -0.61 -0.08 -0.59 0.04 0.00 0.00 177.00 176.26 1pjw s PHE 69 N 2.83 0.89 -0.67 0.56 -0.12 -1.26 0.19 117.98 120.41 1pjw s PHE 69 Ca 0.61 -0.77 0.04 0.00 -0.05 0.00 0.00 56.93 56.75 1pjw s PHE 69 Cb -0.27 -0.51 0.33 0.00 -0.63 0.00 0.00 43.02 41.94 1pjw s PHE 69 CO 0.23 -0.10 1.10 1.33 -0.05 0.00 0.00 175.22 177.73 1pjw n VAL 70 N 0.37 3.62 -0.86 -2.49 0.24 -1.11 -4.89 118.33 113.21 1pjw n VAL 70 Ca -0.15 -5.65 -0.24 0.00 -2.04 0.00 0.00 64.34 56.26 1pjw n VAL 70 Cb 0.59 -1.46 -0.03 0.00 -1.47 0.00 0.00 33.84 31.47 1pjw n VAL 70 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1pjw n ALA 71 N -0.17 5.37 -2.64 2.33 0.00 -1.26 -4.20 120.51 119.94 1pjw n ALA 71 Ca 0.34 -2.27 -0.09 0.00 0.00 0.00 0.00 53.44 51.42 1pjw n ALA 71 Cb 0.37 -3.01 -0.10 0.00 0.00 0.00 0.00 19.45 16.71 1pjw n ALA 71 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1pjw s THR 72 N 2.93 0.15 -1.51 0.00 2.01 -1.26 -5.02 115.64 112.94 1pjw s THR 72 Ca 0.47 -1.20 0.30 0.00 0.31 0.00 0.00 61.69 61.57 1pjw s THR 72 Cb 0.13 -0.93 0.57 0.00 0.01 0.00 0.00 72.50 72.29 1pjw s THR 72 CO -0.04 -0.66 2.06 -1.54 -0.69 0.00 0.00 174.62 173.75 1pjw n SER 73 N 0.75 0.00 -0.44 3.53 3.41 -1.26 -3.07 113.62 116.54 1pjw n SER 73 Ca -0.19 -0.26 0.08 0.00 -0.26 0.00 0.00 58.87 58.24 1pjw n SER 73 Cb 0.59 -0.24 0.17 0.00 -0.26 0.00 0.00 64.21 64.46 1pjw n SER 73 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1pjw n SER 74 N -1.24 2.95 0.00 4.04 3.41 -1.26 -4.59 113.62 116.92 1pjw n SER 74 Ca 0.15 -2.77 0.02 0.00 -0.26 0.00 0.00 58.87 56.01 1pjw n SER 74 Cb 0.22 -0.39 0.13 0.00 -0.26 0.00 0.00 64.21 63.91 1pjw n SER 74 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1pjw n ALA 75 N -0.71 2.52 0.31 7.33 0.00 -1.17 -3.46 120.51 125.33 1pjw n ALA 75 Ca 0.15 -0.03 0.03 0.00 0.00 0.00 0.00 53.44 53.59 1pjw n ALA 75 Cb 0.65 -1.07 0.16 0.00 0.00 0.00 0.00 19.45 19.19 1pjw n ALA 75 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1pjw n ASN 76 N -0.57 2.77 -2.21 0.00 5.03 -1.26 -3.75 115.26 115.27 1pjw n ASN 76 Ca 0.03 -2.34 -0.07 0.00 0.87 0.00 0.00 54.58 53.07 1pjw n ASN 76 Cb 0.02 -0.56 -0.02 0.00 -1.02 0.00 0.00 39.78 38.20 1pjw n ASN 76 CO 0.00 0.00 0.00 -1.54 -1.83 0.00 0.00 177.26 173.89 1pjw n SER 77 N 0.24 1.23 -4.56 6.41 3.41 -1.22 -4.56 113.62 114.57 1pjw n SER 77 Ca 0.11 -1.59 -0.18 0.00 -0.26 0.00 0.00 58.87 56.95 1pjw n SER 77 Cb 0.60 0.25 -0.07 0.00 -0.26 0.00 0.00 64.21 64.73 1pjw n SER 77 CO 0.00 0.00 0.00 -1.59 -0.16 0.00 0.00 175.04 173.29 1pjw s LYS 78 N -2.43 1.87 1.02 4.33 -2.85 -1.26 -2.41 119.74 118.00 1pjw s LYS 78 Ca 0.05 0.12 -0.16 0.00 -1.00 0.00 0.00 55.97 54.98 1pjw s LYS 78 Cb 0.00 -4.90 0.21 0.00 -2.06 0.00 0.00 37.83 31.08 1pjw s LYS 78 CO 0.03 -4.23 1.22 0.14 0.10 0.00 0.00 175.35 172.62 1pjw s VAL 79 N 13.52 1.88 -0.03 1.79 -7.23 0.12 -4.64 120.40 125.80 1pjw s VAL 79 Ca 0.84 0.00 0.02 0.00 -1.81 0.00 0.00 61.98 61.03 1pjw s VAL 79 Cb -0.10 -2.81 0.01 0.00 0.56 0.00 0.00 36.38 34.05 1pjw s VAL 79 CO 0.06 0.00 -0.06 -0.22 -0.31 0.00 0.00 175.10 174.58 1pjw s LEU 80 N -6.21 1.56 0.48 1.32 0.20 -1.26 -0.75 118.68 114.03 1pjw s LEU 80 Ca 0.71 -0.14 0.02 0.00 0.69 0.00 0.00 54.13 55.41 1pjw s LEU 80 Cb -0.08 -0.45 -0.02 0.00 -0.43 0.00 0.00 46.19 45.22 1pjw s LEU 80 CO 0.54 -0.00 0.04 -0.69 -0.29 0.00 0.00 176.35 175.94 1pjw s VAL 81 N 0.55 1.03 0.01 1.68 1.01 -0.20 -4.94 120.40 119.55 1pjw s VAL 81 Ca -0.08 -2.00 0.03 0.00 0.00 0.00 0.00 61.98 59.94 1pjw s VAL 81 Cb -0.11 -2.23 -0.01 0.00 0.00 0.00 0.00 36.38 34.02 1pjw s VAL 81 CO 0.00 0.00 -0.10 -1.61 0.00 0.00 0.00 175.10 173.39 1pjw s GLU 82 N -3.83 0.74 -0.08 2.72 2.02 -1.26 -2.16 118.70 116.85 1pjw s GLU 82 Ca 0.11 -0.48 -0.10 0.00 0.02 0.00 0.00 54.97 54.52 1pjw s GLU 82 Cb 0.02 -0.70 0.02 0.00 0.10 0.00 0.00 34.13 33.58 1pjw s GLU 82 CO 0.06 0.18 0.27 -1.64 0.02 0.00 0.00 175.26 174.16 1pjw s MET 83 N -0.60 0.39 -0.74 1.61 -1.94 -0.68 -1.83 119.30 115.50 1pjw s MET 83 Ca 0.01 0.24 0.03 0.00 -1.71 0.00 0.00 55.69 54.27 1pjw s MET 83 Cb -0.05 0.18 0.29 0.00 2.01 0.00 0.00 34.83 37.26 1pjw s MET 83 CO 0.00 -0.07 1.03 -0.85 -0.01 0.00 0.00 175.02 175.13 1pjw n GLU 84 N 2.57 3.34 -1.44 2.03 0.28 0.11 -1.30 120.64 126.24 1pjw n GLU 84 Ca -0.15 -4.71 -0.30 0.00 -0.16 0.00 0.00 57.16 51.84 1pjw n GLU 84 Cb 0.58 -2.32 0.11 0.00 1.43 0.00 0.00 31.44 31.24 1pjw n GLU 84 CO 0.00 0.00 0.00 -1.25 -0.16 0.00 0.00 177.13 175.72 1pjw s PRO 85 N -2.99 1.79 0.31 3.44 0.04 -1.26 -3.72 135.00 132.62 1pjw s PRO 85 Ca 0.41 0.70 -0.28 0.00 0.04 0.00 0.00 61.00 61.86 1pjw s PRO 85 Cb 0.17 -1.88 -0.10 0.00 0.04 0.00 0.00 34.50 32.74 1pjw s PRO 85 CO -0.04 -1.84 1.14 -1.25 0.04 0.00 0.00 177.00 175.06 1pjw s PRO 86 N -5.08 4.49 0.26 0.56 0.04 -1.26 -4.94 135.00 129.07 1pjw s PRO 86 Ca 0.62 1.87 -0.30 0.00 0.04 0.00 0.00 61.00 63.23 1pjw s PRO 86 Cb -0.16 -3.07 -0.14 0.00 0.04 0.00 0.00 34.50 31.18 1pjw s PRO 86 CO 0.55 0.05 1.24 1.19 0.04 0.00 0.00 177.00 180.07 1pjw n PHE 87 N 0.91 1.80 0.00 0.56 3.72 -1.26 -4.78 117.46 118.41 1pjw n PHE 87 Ca 0.00 0.57 0.00 0.00 -0.05 0.00 0.00 57.45 57.97 1pjw n PHE 87 Cb 0.45 -2.36 0.00 0.00 -0.94 0.00 0.00 39.48 36.62 1pjw n PHE 87 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1pjw n GLY 88 N 1.61 2.77 3.60 1.37 0.00 -1.26 -5.04 105.19 108.24 1pjw n GLY 88 Ca 0.10 -2.09 -0.40 0.00 0.00 0.00 0.00 46.02 43.64 1pjw n GLY 88 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1pjw n ASP 89 N 0.00 0.85 -3.87 1.61 8.00 -1.26 -4.82 116.55 117.06 1pjw n ASP 89 Ca 0.00 0.92 -0.12 0.00 0.71 0.00 0.00 54.79 56.30 1pjw n ASP 89 Cb 0.00 -1.35 -0.13 0.00 -0.02 0.00 0.00 41.12 39.62 1pjw n ASP 89 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 1pjw s SER 90 N -0.96 -0.02 -0.39 -2.24 1.04 -0.90 -0.14 113.70 110.08 1pjw s SER 90 Ca 0.68 0.03 -0.16 0.00 0.48 0.00 0.00 55.95 56.98 1pjw s SER 90 Cb -0.49 0.11 0.01 0.00 0.10 0.00 0.00 66.02 65.75 1pjw s SER 90 CO 0.53 -0.06 0.38 -0.31 0.98 0.00 0.00 173.24 174.77 1pjw s TYR 91 N -0.17 3.20 -0.13 5.02 1.51 0.80 -2.10 117.35 125.48 1pjw s TYR 91 Ca -0.02 -0.28 -0.05 0.00 -1.01 0.00 0.00 57.07 55.70 1pjw s TYR 91 Cb -0.02 -2.76 -0.04 0.00 -0.11 0.00 0.00 41.96 39.04 1pjw s TYR 91 CO 0.00 -0.58 0.07 -1.50 -1.11 0.00 0.00 175.55 172.43 1pjw s ILE 92 N 2.01 4.89 -0.21 2.71 2.07 -0.84 -1.76 121.20 130.07 1pjw s ILE 92 Ca 0.11 -0.02 0.01 0.00 -1.41 0.00 0.00 60.65 59.34 1pjw s ILE 92 Cb -0.17 -3.13 0.05 0.00 0.13 0.00 0.00 42.46 39.34 1pjw s ILE 92 CO 0.12 0.57 -0.08 -0.69 -1.91 0.00 0.00 174.94 172.95 1pjw s VAL 93 N -0.55 1.56 -0.48 4.00 1.01 -1.02 -0.27 120.40 124.65 1pjw s VAL 93 Ca 0.11 -1.05 -0.11 0.00 0.00 0.00 0.00 61.98 60.93 1pjw s VAL 93 Cb -0.12 -1.71 0.12 0.00 0.00 0.00 0.00 36.38 34.67 1pjw s VAL 93 CO 0.02 0.07 0.37 -0.69 0.00 0.00 0.00 175.10 174.88 1pjw s VAL 94 N 1.41 4.46 0.17 2.92 1.01 0.47 -1.59 120.40 129.25 1pjw s VAL 94 Ca -0.03 -1.67 -0.12 0.00 0.00 0.00 0.00 61.98 60.15 1pjw s VAL 94 Cb -0.17 -3.89 0.01 0.00 0.00 0.00 0.00 36.38 32.32 1pjw s VAL 94 CO -0.07 -0.77 0.38 -0.83 0.00 0.00 0.00 175.10 173.80 1pjw s GLY 95 N 2.83 0.23 -0.16 4.51 0.00 -0.73 -2.35 107.32 111.65 1pjw s GLY 95 Ca 0.05 -0.61 0.15 0.00 0.00 0.00 0.00 44.72 44.31 1pjw s GLY 95 CO 0.00 -0.60 0.07 -0.13 0.00 0.00 0.00 173.10 172.44 1pjw n MET 96 N -0.26 1.24 0.00 2.90 1.56 -1.25 -4.34 117.12 116.97 1pjw n MET 96 Ca -0.09 -0.01 0.00 0.00 -0.27 0.00 0.00 57.70 57.33 1pjw n MET 96 Cb 0.63 -1.43 0.00 0.00 2.15 0.00 0.00 33.22 34.57 1pjw n MET 96 CO 0.00 0.00 0.00 0.41 -0.73 0.00 0.00 175.97 175.65 1pjw n GLY 97 N 1.95 -2.08 0.09 -5.12 0.00 -1.26 -5.03 105.19 93.74 1pjw n GLY 97 Ca -0.27 0.82 -0.03 0.00 0.00 0.00 0.00 46.02 46.55 1pjw n GLY 97 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1pjw h ASP 98 N 0.00 -0.18 -3.59 1.61 3.58 -2.04 -3.40 116.42 112.40 1pjw h ASP 98 Ca 0.00 0.01 -0.56 0.00 0.42 0.00 0.00 57.03 56.90 1pjw h ASP 98 Cb 0.00 0.05 -0.07 0.00 1.72 0.00 0.00 39.33 41.03 1pjw h ASP 98 CO 0.00 -0.10 0.95 -0.75 -2.88 0.00 0.00 179.24 176.46 1pjw s LYS 99 N -2.99 3.67 0.05 0.28 2.47 -1.26 -5.00 119.74 116.96 1pjw s LYS 99 Ca -0.03 0.55 0.03 0.00 -1.56 0.00 0.00 55.97 54.96 1pjw s LYS 99 Cb 0.00 -3.94 -0.02 0.00 -1.46 0.00 0.00 37.83 32.41 1pjw s LYS 99 CO 0.09 -1.46 -0.09 -1.14 0.16 0.00 0.00 175.35 172.92 1pjw s GLN 100 N 4.60 0.59 0.20 4.03 -0.44 -1.26 -3.74 119.66 123.64 1pjw s GLN 100 Ca 0.49 -0.79 0.11 0.00 -2.50 0.00 0.00 55.36 52.67 1pjw s GLN 100 Cb -0.08 -0.41 -0.04 0.00 -1.64 0.00 0.00 33.01 30.83 1pjw s GLN 100 CO 0.31 0.08 -0.21 0.96 0.50 0.00 0.00 175.29 176.93 1pjw s ILE 101 N -1.32 2.52 -0.05 -2.34 -4.36 -0.99 -4.94 121.20 109.72 1pjw s ILE 101 Ca -0.08 -1.99 -0.03 0.00 -0.26 0.00 0.00 60.65 58.29 1pjw s ILE 101 Cb -0.10 -2.23 0.02 0.00 1.25 0.00 0.00 42.46 41.41 1pjw s ILE 101 CO 0.01 -0.14 0.12 0.54 0.24 0.00 0.00 174.94 175.71 1pjw s ASN 102 N -2.77 -0.11 0.38 4.36 2.20 -1.26 -0.39 114.94 117.35 1pjw s ASN 102 Ca 0.22 0.24 0.08 0.00 -0.94 0.00 0.00 52.86 52.46 1pjw s ASN 102 Cb -0.08 0.20 -0.07 0.00 -2.00 0.00 0.00 41.25 39.30 1pjw s ASN 102 CO 0.11 -0.08 -0.02 -1.00 -2.94 0.00 0.00 177.10 173.17 1pjw s HIS 103 N 0.46 2.42 -0.25 1.54 3.76 0.63 -4.97 115.29 118.89 1pjw s HIS 103 Ca -0.03 -0.64 -0.01 0.00 -0.15 0.00 0.00 55.06 54.23 1pjw s HIS 103 Cb -0.05 -1.60 0.08 0.00 1.11 0.00 0.00 32.58 32.12 1pjw s HIS 103 CO -0.02 0.45 0.04 -3.38 -0.85 0.00 0.00 174.74 170.98 1pjw s HIS 104 N -2.73 1.68 -0.40 1.40 -3.43 -1.26 -1.99 115.29 108.56 1pjw s HIS 104 Ca 0.34 -1.45 -0.23 0.00 -0.80 0.00 0.00 55.06 52.92 1pjw s HIS 104 Cb 0.07 -1.46 0.02 0.00 -1.43 0.00 0.00 32.58 29.78 1pjw s HIS 104 CO 0.17 -0.76 0.79 -1.58 -2.00 0.00 0.00 174.74 171.36 1pjw s TRP 105 N 1.63 3.07 -0.29 0.38 0.51 -0.89 -4.95 118.94 118.40 1pjw s TRP 105 Ca 0.02 0.42 0.04 0.00 -2.12 0.00 0.00 56.10 54.46 1pjw s TRP 105 Cb -0.18 -3.51 0.19 0.00 -0.81 0.00 0.00 33.47 29.17 1pjw s TRP 105 CO -0.14 -0.83 0.58 -3.38 -0.51 0.00 0.00 176.95 172.67 1pjw s HIS 106 N 3.18 -1.75 -0.74 -1.98 -3.43 -1.26 -2.12 115.29 107.18 1pjw s HIS 106 Ca 0.31 1.19 0.17 0.00 -0.80 0.00 0.00 55.06 55.93 1pjw s HIS 106 Cb -0.13 0.35 -0.20 0.00 -1.43 0.00 0.00 32.58 31.18 1pjw s HIS 106 CO 0.19 -1.03 0.70 1.17 -2.00 0.00 0.00 174.74 173.77 1pjw n LYS 107 N 5.42 1.24 -2.66 -0.38 4.81 -1.26 -4.92 118.16 120.40 1pjw n LYS 107 Ca 0.03 -0.01 -0.43 0.00 -0.87 0.00 0.00 58.31 57.03 1pjw n LYS 107 Cb 0.53 -1.32 -0.02 0.00 0.02 0.00 0.00 35.03 34.23 1pjw n LYS 107 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1pjw s ALA 108 N -2.68 3.48 -0.42 3.14 0.00 -1.26 -4.95 121.76 119.06 1pjw s ALA 108 Ca 0.05 0.34 0.07 0.00 0.00 0.00 0.00 51.96 52.43 1pjw s ALA 108 Cb 0.13 -3.47 0.24 0.00 0.00 0.00 0.00 23.12 20.02 1pjw s ALA 108 CO 0.71 -0.74 0.64 0.41 0.00 0.00 0.00 175.76 176.78 1pjw n GLY 109 N 3.17 1.88 2.79 0.00 0.00 -1.26 -5.06 105.19 106.71 1pjw n GLY 109 Ca 0.10 -0.98 -0.16 0.00 0.00 0.00 0.00 46.02 44.98 1pjw n GLY 109 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1pjw s SER 110 N -1.28 1.34 0.00 1.61 0.01 -1.26 -5.34 113.70 108.78 1pjw s SER 110 Ca 0.34 -0.84 0.00 0.00 1.31 0.00 0.00 55.95 56.75 1pjw s SER 110 Cb 0.18 0.63 0.00 0.00 0.21 0.00 0.00 66.02 67.04 1pjw s SER 110 CO -0.16 -0.36 0.04 0.35 0.41 0.00 0.00 173.24 173.52