#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 2.23 -0.39 0.11 2.47 -1.26 -5.09 119.74 117.82 1pjw s LYS 2 Ca 0.00 -0.72 0.02 0.00 -1.56 0.00 0.00 55.97 53.70 1pjw s LYS 2 Cb 0.00 -1.85 0.12 0.00 -1.46 0.00 0.00 37.83 34.63 1pjw s LYS 2 CO 0.00 0.25 0.15 -0.48 0.16 0.00 0.00 175.35 175.43 1pjw s LEU 3 N 0.11 3.25 0.78 5.43 2.34 -1.26 -5.12 118.68 124.21 1pjw s LEU 3 Ca -0.08 -2.26 -0.09 0.00 0.06 0.00 0.00 54.13 51.76 1pjw s LEU 3 Cb -0.14 -1.20 0.10 0.00 -0.56 0.00 0.00 46.19 44.39 1pjw s LEU 3 CO 0.04 -0.33 1.11 0.00 -1.06 0.00 0.00 176.35 176.10 1pjw s ALA 4 N 0.79 2.95 -0.12 1.48 0.00 -1.26 -5.07 121.76 120.52 1pjw s ALA 4 Ca 0.14 -1.06 -0.01 0.00 0.00 0.00 0.00 51.96 51.02 1pjw s ALA 4 Cb -0.21 -2.61 -0.02 0.00 0.00 0.00 0.00 23.12 20.27 1pjw s ALA 4 CO -0.10 -1.63 -0.08 -0.48 0.00 0.00 0.00 175.76 173.47 1pjw s LEU 5 N -5.43 3.04 0.00 0.00 0.05 -1.26 -5.11 118.68 109.97 1pjw s LEU 5 Ca 0.64 -0.17 0.00 0.00 0.05 0.00 0.00 54.13 54.65 1pjw s LEU 5 Cb -0.08 -1.70 0.00 0.00 -2.05 0.00 0.00 46.19 42.36 1pjw s LEU 5 CO 0.47 0.22 0.00 2.29 -0.55 0.00 0.00 176.35 178.78 1pjw n LYS 6 N 3.18 2.93 -3.46 1.48 2.85 -1.26 -5.07 118.16 118.80 1pjw n LYS 6 Ca -0.18 0.00 -0.42 0.00 -1.05 0.00 0.00 58.31 56.67 1pjw n LYS 6 Cb 0.53 0.00 -0.03 0.00 -0.65 0.00 0.00 35.03 34.87 1pjw n LYS 6 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 177.40 177.55 1pjw s GLY 7 N -0.51 3.03 0.43 2.58 0.00 -1.26 -5.05 107.32 106.54 1pjw s GLY 7 Ca 0.00 -3.71 -0.14 0.00 0.00 0.00 0.00 44.72 40.87 1pjw s GLY 7 CO 0.00 1.26 0.84 -1.59 0.00 0.00 0.00 173.10 173.61 1pjw s THR 8 N -0.96 4.66 -0.65 0.90 2.01 -1.26 -4.98 115.64 115.36 1pjw s THR 8 Ca 0.26 0.92 -0.27 0.00 0.31 0.00 0.00 61.69 62.92 1pjw s THR 8 Cb -0.10 -3.70 0.00 0.00 0.01 0.00 0.00 72.50 68.72 1pjw s THR 8 CO -0.09 -0.50 1.57 -0.89 -0.69 0.00 0.00 174.62 174.02 1pjw s THR 9 N -2.37 3.56 0.08 -0.82 2.01 -1.26 -4.96 115.64 111.87 1pjw s THR 9 Ca 0.55 0.35 0.04 0.00 0.31 0.00 0.00 61.69 62.94 1pjw s THR 9 Cb -0.10 -4.39 -0.03 0.00 0.01 0.00 0.00 72.50 67.99 1pjw s THR 9 CO 0.28 -1.31 -0.10 -0.47 -0.69 0.00 0.00 174.62 172.32 1pjw s TYR 10 N 7.33 1.00 -0.44 4.92 6.14 -1.26 -5.10 117.35 129.93 1pjw s TYR 10 Ca 0.53 -0.57 -0.26 0.00 0.64 0.00 0.00 57.07 57.41 1pjw s TYR 10 Cb -0.11 -0.56 0.02 0.00 0.42 0.00 0.00 41.96 41.74 1pjw s TYR 10 CO 0.19 -0.01 0.95 0.20 0.64 0.00 0.00 175.55 177.52 1pjw s GLY 11 N -2.06 1.48 -0.21 8.97 0.00 -1.26 -4.99 107.32 109.24 1pjw s GLY 11 Ca -0.00 -0.68 -0.29 0.00 0.00 0.00 0.00 44.72 43.74 1pjw s GLY 11 CO 0.01 2.07 1.37 1.06 0.00 0.00 0.00 173.10 177.60 1pjw s MET 12 N 3.76 4.06 -0.24 2.90 1.00 -1.26 -4.35 119.30 125.17 1pjw s MET 12 Ca 0.38 1.57 -0.02 0.00 0.00 0.00 0.00 55.69 57.63 1pjw s MET 12 Cb -0.10 -3.86 0.12 0.00 0.00 0.00 0.00 34.83 30.99 1pjw s MET 12 CO 0.25 -0.95 0.32 0.00 0.00 0.00 0.00 175.02 174.64 1pjw n THR 14 N 5.34 0.00 0.47 0.00 -1.04 -1.25 -4.48 114.28 113.32 1pjw n THR 14 Ca -0.04 -0.53 0.05 0.00 -2.04 0.00 0.00 64.05 61.49 1pjw n THR 14 Cb 0.49 0.75 0.25 0.00 -1.82 0.00 0.00 70.33 70.00 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 -0.83 0.15 -1.99 -2.82 -0.00 -1.26 -3.80 120.64 110.09 1pjw n GLU 15 Ca -0.20 0.18 -0.40 0.00 -0.00 0.00 0.00 57.16 56.74 1pjw n GLU 15 Cb 0.77 -1.50 -0.01 0.00 -0.00 0.00 0.00 31.44 30.70 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 -1.27 4.39 -3.61 3.44 4.76 -1.26 -4.84 118.16 119.76 1pjw n LYS 16 Ca 0.05 -3.37 -0.37 0.00 -2.87 0.00 0.00 58.31 51.75 1pjw n LYS 16 Cb 0.08 -2.69 -0.06 0.00 -1.84 0.00 0.00 35.03 30.52 1pjw n LYS 16 CO 0.00 0.00 0.00 0.12 -1.37 0.00 0.00 177.40 176.15 1pjw s PHE 17 N -0.66 3.66 -0.35 2.13 5.36 -1.25 -1.27 117.98 125.60 1pjw s PHE 17 Ca 0.53 0.83 0.01 0.00 -0.96 0.00 0.00 56.93 57.34 1pjw s PHE 17 Cb 0.17 -2.17 0.11 0.00 -0.34 0.00 0.00 43.02 40.79 1pjw s PHE 17 CO -0.08 0.63 0.12 -1.12 -1.46 0.00 0.00 175.22 173.30 1pjw s SER 18 N -1.31 4.16 0.10 6.13 0.01 -0.30 -4.93 113.70 117.56 1pjw s SER 18 Ca 0.25 -1.99 -0.31 0.00 1.31 0.00 0.00 55.95 55.21 1pjw s SER 18 Cb -0.15 -1.11 -0.10 0.00 0.21 0.00 0.00 66.02 64.86 1pjw s SER 18 CO 0.13 -0.37 1.87 2.22 0.41 0.00 0.00 173.24 177.50 1pjw n PHE 19 N 4.41 2.59 -0.03 2.43 1.16 -1.26 -1.35 117.46 125.41 1pjw n PHE 19 Ca 0.02 -0.19 0.02 0.00 -1.87 0.00 0.00 57.45 55.42 1pjw n PHE 19 Cb 0.40 -2.75 -0.10 0.00 -1.61 0.00 0.00 39.48 35.42 1pjw n PHE 19 CO 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 176.76 174.89 1pjw n ALA 20 N 6.09 2.18 -2.92 1.98 0.00 0.65 -4.92 120.51 123.56 1pjw n ALA 20 Ca 0.19 -0.53 -0.10 0.00 0.00 0.00 0.00 53.44 53.00 1pjw n ALA 20 Cb 0.38 -0.29 -0.10 0.00 0.00 0.00 0.00 19.45 19.43 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 -2.70 0.44 0.87 0.00 1.02 -1.17 -4.99 119.74 113.20 1pjw s LYS 21 Ca -0.06 -0.60 -0.11 0.00 0.02 0.00 0.00 55.97 55.22 1pjw s LYS 21 Cb 0.07 0.17 0.11 0.00 -0.52 0.00 0.00 37.83 37.66 1pjw s LYS 21 CO 0.55 -0.09 1.10 -0.80 -0.92 0.00 0.00 175.35 175.19 1pjw s ASN 22 N -1.65 3.64 0.04 2.83 0.01 -1.26 -4.04 114.94 114.50 1pjw s ASN 22 Ca -0.12 1.76 -0.31 0.00 -0.71 0.00 0.00 52.86 53.48 1pjw s ASN 22 Cb -0.06 -2.39 -0.06 0.00 0.41 0.00 0.00 41.25 39.14 1pjw s ASN 22 CO -0.01 -2.58 1.32 -2.16 -1.51 0.00 0.00 177.10 172.16 1pjw s PRO 23 N -4.84 4.34 0.09 -0.60 0.04 -1.26 -4.71 135.00 128.06 1pjw s PRO 23 Ca 0.63 1.90 0.09 0.00 0.04 0.00 0.00 61.00 63.66 1pjw s PRO 23 Cb -0.19 -3.42 -0.03 0.00 0.04 0.00 0.00 34.50 30.89 1pjw s PRO 23 CO 0.57 -0.43 -0.23 0.00 0.04 0.00 0.00 177.00 176.95 1pjw s ALA 24 N 1.66 2.00 0.25 8.56 0.00 -0.25 -4.84 121.76 129.14 1pjw s ALA 24 Ca 0.62 -1.26 -0.14 0.00 0.00 0.00 0.00 51.96 51.18 1pjw s ALA 24 Cb -0.31 -0.34 -0.08 0.00 0.00 0.00 0.00 23.12 22.39 1pjw s ALA 24 CO 0.28 0.44 0.66 0.34 0.00 0.00 0.00 175.76 177.47 1pjw s ASP 25 N -1.66 6.80 -0.00 0.00 -1.08 -1.26 0.66 116.67 120.14 1pjw s ASP 25 Ca 0.09 1.18 -0.00 0.00 -0.52 0.00 0.00 52.55 53.30 1pjw s ASP 25 Cb -0.10 -2.33 -0.00 0.00 -1.46 0.00 0.00 42.92 39.03 1pjw s ASP 25 CO 0.04 -0.08 -0.01 0.35 0.52 0.00 0.00 175.17 175.99 1pjw n THR 26 N 0.09 0.06 0.00 1.71 -2.24 0.11 -4.92 114.28 109.09 1pjw n THR 26 Ca 0.00 0.20 0.00 0.00 -2.27 0.00 0.00 64.05 61.98 1pjw n THR 26 Cb 0.52 -1.23 0.00 0.00 -2.10 0.00 0.00 70.33 67.53 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 2.72 0.63 2.65 3.38 0.00 -1.26 -4.99 105.19 108.31 1pjw n GLY 27 Ca -0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 1pjw n GLY 27 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1pjw s HIS 28 N 0.79 1.74 0.00 1.61 2.46 -1.26 -4.75 115.29 115.88 1pjw s HIS 28 Ca 0.00 -2.29 0.00 0.00 0.47 0.00 0.00 55.06 53.24 1pjw s HIS 28 Cb 0.00 -1.67 0.00 0.00 -0.13 0.00 0.00 32.58 30.78 1pjw s HIS 28 CO 0.00 -0.79 0.00 0.41 -2.47 0.00 0.00 174.74 171.89 1pjw n GLY 29 N 3.55 0.80 3.39 1.59 0.00 -1.26 -5.05 105.19 108.21 1pjw n GLY 29 Ca 0.11 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.70 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 4.96 -0.11 2.61 -4.23 -1.26 -3.99 115.64 111.62 1pjw s THR 30 Ca 0.00 -0.95 -0.05 0.00 -1.18 0.00 0.00 61.69 59.51 1pjw s THR 30 Cb 0.00 -3.87 -0.04 0.00 1.34 0.00 0.00 72.50 69.93 1pjw s THR 30 CO 0.00 -0.41 0.09 -0.69 -0.54 0.00 0.00 174.62 173.07 1pjw s VAL 31 N 1.60 5.07 0.12 2.29 1.01 -0.30 0.09 120.40 130.29 1pjw s VAL 31 Ca 0.04 0.04 0.09 0.00 0.00 0.00 0.00 61.98 62.15 1pjw s VAL 31 Cb -0.21 -3.19 -0.04 0.00 0.00 0.00 0.00 36.38 32.94 1pjw s VAL 31 CO 0.07 0.61 -0.23 0.68 0.00 0.00 0.00 175.10 176.23 1pjw s VAL 32 N -0.96 1.94 0.06 2.92 -7.23 0.21 -1.57 120.40 115.77 1pjw s VAL 32 Ca 0.14 -1.67 0.01 0.00 -1.81 0.00 0.00 61.98 58.65 1pjw s VAL 32 Cb -0.12 -1.76 -0.03 0.00 0.56 0.00 0.00 36.38 35.03 1pjw s VAL 32 CO 0.03 -0.04 -0.06 -0.51 -0.31 0.00 0.00 175.10 174.21 1pjw s ILE 33 N -1.23 0.49 -0.50 -0.62 2.07 -0.91 -1.10 121.20 119.40 1pjw s ILE 33 Ca 0.10 -1.39 0.04 0.00 -1.41 0.00 0.00 60.65 57.99 1pjw s ILE 33 Cb -0.10 -0.97 0.13 0.00 0.13 0.00 0.00 42.46 41.65 1pjw s ILE 33 CO 0.05 -0.61 0.24 -0.70 -1.91 0.00 0.00 174.94 172.01 1pjw s GLU 34 N -2.48 1.94 -0.03 3.50 2.56 -1.26 -2.60 118.70 120.33 1pjw s GLU 34 Ca -0.03 -2.52 0.07 0.00 0.00 0.00 0.00 54.97 52.49 1pjw s GLU 34 Cb -0.04 -3.33 -0.02 0.00 2.00 0.00 0.00 34.13 32.75 1pjw s GLU 34 CO -0.02 -1.09 -0.24 -0.51 -0.56 0.00 0.00 175.26 172.84 1pjw s LEU 35 N -0.12 2.17 -0.07 2.70 1.02 -0.53 -0.26 118.68 123.59 1pjw s LEU 35 Ca 0.16 -0.44 -0.15 0.00 0.02 0.00 0.00 54.13 53.72 1pjw s LEU 35 Cb -0.25 -1.38 -0.05 0.00 0.02 0.00 0.00 46.19 44.53 1pjw s LEU 35 CO -0.01 0.30 0.39 -0.44 0.02 0.00 0.00 176.35 176.61 1pjw s SER 36 N -0.51 6.68 -0.54 2.29 0.01 -0.46 0.37 113.70 121.54 1pjw s SER 36 Ca 0.07 0.81 -0.19 0.00 1.31 0.00 0.00 55.95 57.94 1pjw s SER 36 Cb -0.11 -2.24 0.08 0.00 0.21 0.00 0.00 66.02 63.96 1pjw s SER 36 CO 0.00 0.19 0.66 -0.47 0.41 0.00 0.00 173.24 174.03 1pjw s TYR 37 N -0.28 3.02 -1.18 2.43 5.04 -0.97 -1.15 117.35 124.26 1pjw s TYR 37 Ca 0.22 -0.70 -0.06 0.00 -2.44 0.00 0.00 57.07 54.09 1pjw s TYR 37 Cb -0.15 -3.73 0.24 0.00 0.35 0.00 0.00 41.96 38.67 1pjw s TYR 37 CO 0.10 -1.14 1.70 -1.13 -1.34 0.00 0.00 175.55 173.74 1pjw n SER 38 N 6.25 5.86 -4.35 4.32 3.41 -0.39 -3.95 113.62 124.77 1pjw n SER 38 Ca -0.08 -3.27 -0.32 0.00 -0.26 0.00 0.00 58.87 54.94 1pjw n SER 38 Cb 0.44 -1.37 -0.15 0.00 -0.26 0.00 0.00 64.21 62.87 1pjw n SER 38 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1pjw s GLY 39 N -0.52 1.34 -0.07 5.00 0.00 -1.26 -4.85 107.32 106.97 1pjw s GLY 39 Ca 0.36 -1.07 0.00 0.00 0.00 0.00 0.00 44.72 44.01 1pjw s GLY 39 CO 0.05 -0.85 1.23 -1.26 0.00 0.00 0.00 173.10 172.27 1pjw n SER 40 N 2.48 3.39 -0.00 1.64 2.88 -1.26 -3.58 113.62 119.17 1pjw n SER 40 Ca -0.16 -2.28 0.06 0.00 -1.33 0.00 0.00 58.87 55.16 1pjw n SER 40 Cb 0.51 -0.61 -0.08 0.00 -0.75 0.00 0.00 64.21 63.29 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 0.35 0.88 0.00 -3.46 8.00 -1.26 -5.09 116.55 115.97 1pjw n ASP 41 Ca 0.09 -0.64 0.00 0.00 0.71 0.00 0.00 54.79 54.95 1pjw n ASP 41 Cb 0.66 1.11 0.00 0.00 -0.02 0.00 0.00 41.12 42.87 1pjw n ASP 41 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1pjw n GLY 42 N 1.39 0.46 3.76 0.44 0.00 -1.23 -4.83 105.19 105.17 1pjw n GLY 42 Ca 0.01 -1.05 -0.40 0.00 0.00 0.00 0.00 46.02 44.58 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 4.51 -0.08 1.61 0.04 -1.25 -4.85 135.00 134.98 1pjw s PRO 43 Ca 0.00 1.98 -0.30 0.00 0.04 0.00 0.00 61.00 62.72 1pjw s PRO 43 Cb 0.00 -3.14 0.12 0.00 0.04 0.00 0.00 34.50 31.51 1pjw s PRO 43 CO 0.00 0.03 0.99 0.00 0.04 0.00 0.00 177.00 178.05 1pjw s LYS 45 N -2.49 4.46 -0.47 0.00 -0.14 -1.26 -0.85 119.74 118.99 1pjw s LYS 45 Ca 0.04 1.64 -0.24 0.00 -1.36 0.00 0.00 55.97 56.04 1pjw s LYS 45 Cb -0.01 -3.42 0.03 0.00 -1.68 0.00 0.00 37.83 32.75 1pjw s LYS 45 CO -0.06 -0.22 0.88 0.42 -0.76 0.00 0.00 175.35 175.61 1pjw s ILE 46 N 1.25 4.51 -0.74 2.17 1.01 0.83 -2.73 121.20 127.49 1pjw s ILE 46 Ca 0.56 0.57 -0.27 0.00 0.00 0.00 0.00 60.65 61.51 1pjw s ILE 46 Cb -0.26 -4.42 0.03 0.00 0.01 0.00 0.00 42.46 37.82 1pjw s ILE 46 CO 0.27 -0.84 1.35 -2.16 0.00 0.00 0.00 174.94 173.56 1pjw s PRO 47 N 3.64 3.15 0.01 2.79 0.04 -1.26 -4.45 135.00 138.93 1pjw s PRO 47 Ca 0.34 -0.21 0.02 0.00 0.04 0.00 0.00 61.00 61.19 1pjw s PRO 47 Cb -0.11 -4.27 -0.01 0.00 0.04 0.00 0.00 34.50 30.15 1pjw s PRO 47 CO 0.24 -2.22 -0.06 0.42 0.04 0.00 0.00 177.00 175.42 1pjw s ILE 48 N 6.04 0.45 0.09 0.56 1.01 -1.26 -1.72 121.20 126.37 1pjw s ILE 48 Ca 0.39 -0.56 0.08 0.00 0.00 0.00 0.00 60.65 60.56 1pjw s ILE 48 Cb -0.08 -0.44 -0.04 0.00 0.01 0.00 0.00 42.46 41.91 1pjw s ILE 48 CO 0.14 -0.09 -0.18 0.68 0.00 0.00 0.00 174.94 175.50 1pjw s VAL 49 N -0.63 2.84 -0.28 2.92 -7.23 -0.81 -4.98 120.40 112.23 1pjw s VAL 49 Ca -0.03 -1.41 0.02 0.00 -1.81 0.00 0.00 61.98 58.75 1pjw s VAL 49 Cb -0.05 -2.27 0.08 0.00 0.56 0.00 0.00 36.38 34.70 1pjw s VAL 49 CO 0.00 0.17 -0.01 -0.44 -0.31 0.00 0.00 175.10 174.51 1pjw s SER 50 N -1.93 4.22 0.16 4.85 0.01 -1.26 -2.29 113.70 117.46 1pjw s SER 50 Ca 0.17 -1.55 0.06 0.00 1.31 0.00 0.00 55.95 55.94 1pjw s SER 50 Cb -0.11 -1.31 -0.04 0.00 0.21 0.00 0.00 66.02 64.77 1pjw s SER 50 CO 0.09 -0.29 -0.12 0.68 0.41 0.00 0.00 173.24 174.00 1pjw s VAL 51 N 1.25 1.38 1.02 3.43 -7.23 -1.01 0.28 120.40 119.52 1pjw s VAL 51 Ca 0.01 -2.08 -0.13 0.00 -1.81 0.00 0.00 61.98 57.96 1pjw s VAL 51 Cb -0.19 -1.88 0.13 0.00 0.56 0.00 0.00 36.38 35.00 1pjw s VAL 51 CO -0.09 -0.67 0.65 0.00 -0.31 0.00 0.00 175.10 174.68 1pjw n ALA 52 N -0.19 -2.49 -1.68 1.32 0.00 -1.26 0.23 120.51 116.44 1pjw n ALA 52 Ca -0.10 -0.85 -0.44 0.00 0.00 0.00 0.00 53.44 52.05 1pjw n ALA 52 Cb 0.60 -1.89 -0.04 0.00 0.00 0.00 0.00 19.45 18.12 1pjw n ALA 52 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1pjw n SER 53 N -2.94 3.90 -0.23 0.00 2.88 0.51 -1.65 113.62 116.09 1pjw n SER 53 Ca 0.06 0.96 -0.02 0.00 -1.33 0.00 0.00 58.87 58.54 1pjw n SER 53 Cb 0.55 -1.49 -0.00 0.00 -0.75 0.00 0.00 64.21 62.52 1pjw n SER 53 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 175.04 173.70 1pjw n LEU 54 N 6.50 -1.14 -3.75 2.46 7.94 -1.26 -4.82 117.00 122.92 1pjw n LEU 54 Ca 0.20 -0.00 -0.28 0.00 -1.11 0.00 0.00 56.01 54.81 1pjw n LEU 54 Cb 0.36 -0.71 -0.12 0.00 0.53 0.00 0.00 43.42 43.48 1pjw n LEU 54 CO 0.68 -0.01 -0.17 0.20 -1.11 0.00 0.00 177.39 176.98 1pjw s ASN 55 N -2.93 3.77 0.00 1.96 -0.87 -0.66 -4.88 114.94 111.33 1pjw s ASN 55 Ca 0.00 -3.25 0.16 0.00 -1.57 0.00 0.00 52.86 48.20 1pjw s ASN 55 Cb -0.00 -1.23 0.40 0.00 -0.02 0.00 0.00 41.25 40.40 1pjw s ASN 55 CO 0.00 -0.17 1.32 -0.67 -2.57 0.00 0.00 177.10 175.02 1pjw n ASP 56 N 2.72 3.22 -0.00 -1.22 2.03 -1.26 -4.34 116.55 117.70 1pjw n ASP 56 Ca 0.17 -1.96 0.02 0.00 0.52 0.00 0.00 54.79 53.54 1pjw n ASP 56 Cb 0.37 -0.29 -0.03 0.00 -0.72 0.00 0.00 41.12 40.45 1pjw n ASP 56 CO 0.00 0.00 0.00 0.80 -1.92 0.00 0.00 177.20 176.08 1pjw n MET 57 N 0.98 3.84 -4.09 -0.67 1.56 -1.26 -5.00 117.12 112.48 1pjw n MET 57 Ca 0.16 -0.01 -0.17 0.00 -0.27 0.00 0.00 57.70 57.40 1pjw n MET 57 Cb 0.49 -0.83 -0.15 0.00 2.15 0.00 0.00 33.22 34.88 1pjw n MET 57 CO 0.00 0.00 0.00 0.99 -0.73 0.00 0.00 175.97 176.23 1pjw s THR 58 N -1.68 0.37 0.18 1.12 2.01 -1.26 -5.12 115.64 111.24 1pjw s THR 58 Ca 0.01 -0.10 -0.30 0.00 0.31 0.00 0.00 61.69 61.61 1pjw s THR 58 Cb 0.03 -0.38 -0.08 0.00 0.01 0.00 0.00 72.50 72.08 1pjw s THR 58 CO 0.17 0.15 1.20 -2.16 -0.69 0.00 0.00 174.62 173.29 1pjw s PRO 59 N 0.51 4.49 0.00 4.92 0.04 -1.26 -4.77 135.00 138.93 1pjw s PRO 59 Ca -0.06 1.87 0.00 0.00 0.04 0.00 0.00 61.00 62.85 1pjw s PRO 59 Cb -0.09 -3.25 0.00 0.00 0.04 0.00 0.00 34.50 31.20 1pjw s PRO 59 CO -0.00 -0.10 0.00 0.28 0.04 0.00 0.00 177.00 177.22 1pjw n VAL 60 N 2.59 0.00 -1.95 -0.36 0.31 -1.24 -4.99 118.33 112.68 1pjw n VAL 60 Ca 0.05 0.00 -0.32 0.00 -0.01 0.00 0.00 64.34 64.06 1pjw n VAL 60 Cb 0.45 -0.37 0.02 0.00 -0.91 0.00 0.00 33.84 33.02 1pjw n VAL 60 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 1pjw s GLY 61 N -4.39 1.97 0.06 2.92 0.00 0.79 -4.61 107.32 104.06 1pjw s GLY 61 Ca 0.00 0.26 0.01 0.00 0.00 0.00 0.00 44.72 44.98 1pjw s GLY 61 CO 0.00 0.57 -0.05 0.50 0.00 0.00 0.00 173.10 174.12 1pjw s ARG 62 N -4.39 0.63 -0.04 2.90 0.52 -1.26 -4.55 118.95 112.76 1pjw s ARG 62 Ca 0.61 -1.10 -0.18 0.00 -0.52 0.00 0.00 55.73 54.54 1pjw s ARG 62 Cb -0.14 -0.01 -0.05 0.00 0.52 0.00 0.00 34.95 35.26 1pjw s ARG 62 CO 0.42 -0.05 0.49 -0.51 0.02 0.00 0.00 175.30 175.67 1pjw s LEU 63 N -2.56 4.38 0.09 2.53 1.02 -1.26 0.05 118.68 122.94 1pjw s LEU 63 Ca 0.03 0.97 -0.14 0.00 0.02 0.00 0.00 54.13 55.02 1pjw s LEU 63 Cb 0.02 -2.74 -0.15 0.00 0.02 0.00 0.00 46.19 43.35 1pjw s LEU 63 CO -0.05 0.13 1.31 0.58 0.02 0.00 0.00 176.35 178.34 1pjw h VAL 64 N 4.21 1.29 -0.96 -1.59 2.07 -1.51 -3.43 116.25 116.34 1pjw h VAL 64 Ca -0.45 -1.86 -0.50 0.00 0.82 0.00 0.00 66.70 64.70 1pjw h VAL 64 Cb 1.20 1.93 -0.00 0.00 -1.52 0.00 0.00 31.29 32.90 1pjw h VAL 64 CO 0.69 0.59 -0.22 0.28 0.02 0.00 0.00 177.57 178.94 1pjw s THR 65 N -3.84 2.25 0.34 2.57 -1.32 -1.26 -4.98 115.64 109.39 1pjw s THR 65 Ca -0.11 -1.17 -0.05 0.00 -1.21 0.00 0.00 61.69 59.15 1pjw s THR 65 Cb 0.08 -2.42 0.08 0.00 -1.51 0.00 0.00 72.50 68.73 1pjw s THR 65 CO 0.88 0.00 0.18 1.33 -2.21 0.00 0.00 174.62 174.80 1pjw n VAL 66 N -1.95 0.00 -1.55 5.08 0.24 -1.26 -4.75 118.33 114.13 1pjw n VAL 66 Ca 0.08 0.00 -0.47 0.00 -2.04 0.00 0.00 64.34 61.91 1pjw n VAL 66 Cb 0.62 -0.20 -0.03 0.00 -1.47 0.00 0.00 33.84 32.76 1pjw n VAL 66 CO 0.00 0.00 0.00 0.59 -2.14 0.00 0.00 176.83 175.28 1pjw n ASN 67 N -2.58 0.84 -4.07 -1.34 4.13 -1.26 -4.77 115.26 106.22 1pjw n ASN 67 Ca 0.03 1.16 -0.40 0.00 1.68 0.00 0.00 54.58 57.05 1pjw n ASN 67 Cb 0.12 -1.19 -0.03 0.00 -1.54 0.00 0.00 39.78 37.14 1pjw n ASN 67 CO 0.00 0.00 0.00 -0.81 0.28 0.00 0.00 177.26 176.73 1pjw n PRO 68 N 1.15 2.28 -4.36 3.52 -0.04 -1.26 -4.93 135.00 131.36 1pjw n PRO 68 Ca 0.13 -2.51 -0.34 0.00 -0.04 0.00 0.00 63.50 60.74 1pjw n PRO 68 Cb 0.28 -3.32 -0.09 0.00 -0.04 0.00 0.00 33.50 30.32 1pjw n PRO 68 CO 0.00 0.00 0.00 -0.59 -0.04 0.00 0.00 175.50 174.87 1pjw s PHE 69 N 5.57 3.13 -0.95 0.54 -0.12 -1.26 -0.12 117.98 124.77 1pjw s PHE 69 Ca 0.56 0.16 0.00 0.00 -0.05 0.00 0.00 56.93 57.60 1pjw s PHE 69 Cb 0.09 -1.75 0.32 0.00 -0.63 0.00 0.00 43.02 41.05 1pjw s PHE 69 CO 0.06 0.46 1.66 0.28 -0.05 0.00 0.00 175.22 177.63 1pjw n VAL 70 N 1.93 5.55 -0.60 -2.49 0.31 -0.03 -4.86 118.33 118.14 1pjw n VAL 70 Ca -0.17 -5.91 -0.16 0.00 -0.01 0.00 0.00 64.34 58.08 1pjw n VAL 70 Cb 0.53 -1.54 -0.03 0.00 -0.91 0.00 0.00 33.84 31.90 1pjw n VAL 70 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1pjw n ALA 71 N -0.06 4.06 -2.32 3.52 0.00 -1.26 -3.14 120.51 121.31 1pjw n ALA 71 Ca 0.44 -1.53 -0.10 0.00 0.00 0.00 0.00 53.44 52.25 1pjw n ALA 71 Cb 0.29 -2.79 -0.09 0.00 0.00 0.00 0.00 19.45 16.86 1pjw n ALA 71 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1pjw s THR 72 N 3.29 0.10 -2.05 0.00 -4.23 -1.26 -5.00 115.64 106.48 1pjw s THR 72 Ca 0.34 -1.74 0.11 0.00 -1.18 0.00 0.00 61.69 59.22 1pjw s THR 72 Cb 0.10 -1.96 0.30 0.00 1.34 0.00 0.00 72.50 72.28 1pjw s THR 72 CO -0.02 -0.43 1.36 -0.24 -0.54 0.00 0.00 174.62 174.74 1pjw n SER 73 N -0.12 0.69 -0.08 3.99 2.88 -1.26 -3.39 113.62 116.33 1pjw n SER 73 Ca -0.06 -1.78 0.07 0.00 -1.33 0.00 0.00 58.87 55.77 1pjw n SER 73 Cb 0.63 -0.07 0.10 0.00 -0.75 0.00 0.00 64.21 64.12 1pjw n SER 73 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1pjw n SER 74 N -0.22 2.10 0.00 -3.46 2.88 -1.26 -4.67 113.62 108.99 1pjw n SER 74 Ca 0.09 -2.75 0.07 0.00 -1.33 0.00 0.00 58.87 54.95 1pjw n SER 74 Cb 0.14 -0.31 0.37 0.00 -0.75 0.00 0.00 64.21 63.65 1pjw n SER 74 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pjw n ALA 75 N -1.13 1.86 0.13 -1.46 0.00 -1.22 -2.43 120.51 116.26 1pjw n ALA 75 Ca 0.11 -0.07 -0.02 0.00 0.00 0.00 0.00 53.44 53.46 1pjw n ALA 75 Cb 0.56 -1.23 0.14 0.00 0.00 0.00 0.00 19.45 18.92 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 -1.21 3.16 -2.35 0.00 3.02 -1.25 -3.53 115.26 113.10 1pjw n ASN 76 Ca 0.08 -2.52 -0.09 0.00 -0.03 0.00 0.00 54.58 52.02 1pjw n ASN 76 Cb 0.09 -0.61 -0.02 0.00 -0.61 0.00 0.00 39.78 38.63 1pjw n ASN 76 CO 0.00 0.00 0.00 -0.24 -2.62 0.00 0.00 177.26 174.40 1pjw n SER 77 N 0.08 1.21 -4.56 6.41 2.88 -1.02 -4.70 113.62 113.92 1pjw n SER 77 Ca 0.18 -1.73 -0.18 0.00 -1.33 0.00 0.00 58.87 55.80 1pjw n SER 77 Cb 0.80 0.32 -0.07 0.00 -0.75 0.00 0.00 64.21 64.51 1pjw n SER 77 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 1pjw s LYS 78 N -2.53 1.89 0.97 -1.46 1.02 -1.26 -2.30 119.74 116.07 1pjw s LYS 78 Ca 0.06 0.05 -0.15 0.00 0.02 0.00 0.00 55.97 55.95 1pjw s LYS 78 Cb 0.00 -4.92 0.18 0.00 -0.52 0.00 0.00 37.83 32.58 1pjw s LYS 78 CO 0.04 -4.23 1.20 0.14 -0.92 0.00 0.00 175.35 171.59 1pjw s VAL 79 N 13.42 1.92 -0.02 3.17 -7.23 0.16 -4.72 120.40 127.11 1pjw s VAL 79 Ca 0.83 0.00 0.02 0.00 -1.81 0.00 0.00 61.98 61.02 1pjw s VAL 79 Cb -0.09 -2.82 0.00 0.00 0.56 0.00 0.00 36.38 34.03 1pjw s VAL 79 CO 0.07 0.00 -0.06 -0.22 -0.31 0.00 0.00 175.10 174.58 1pjw s LEU 80 N -6.10 1.78 0.37 1.32 0.20 -1.26 -1.46 118.68 113.54 1pjw s LEU 80 Ca 0.69 -0.12 0.08 0.00 0.69 0.00 0.00 54.13 55.47 1pjw s LEU 80 Cb -0.09 -0.38 -0.06 0.00 -0.43 0.00 0.00 46.19 45.23 1pjw s LEU 80 CO 0.53 0.04 0.02 -0.69 -0.29 0.00 0.00 176.35 175.95 1pjw s VAL 81 N 0.19 2.37 0.03 1.68 1.01 -1.07 -4.94 120.40 119.68 1pjw s VAL 81 Ca -0.02 -1.98 0.03 0.00 0.00 0.00 0.00 61.98 60.00 1pjw s VAL 81 Cb -0.07 -2.84 -0.02 0.00 0.00 0.00 0.00 36.38 33.46 1pjw s VAL 81 CO -0.00 -0.13 -0.08 -1.61 0.00 0.00 0.00 175.10 173.28 1pjw s GLU 82 N -3.72 0.58 -0.02 2.72 2.02 -1.26 -2.13 118.70 116.89 1pjw s GLU 82 Ca 0.35 -0.60 -0.30 0.00 0.02 0.00 0.00 54.97 54.45 1pjw s GLU 82 Cb 0.03 -0.46 0.07 0.00 0.10 0.00 0.00 34.13 33.87 1pjw s GLU 82 CO 0.19 0.11 0.67 0.00 0.02 0.00 0.00 175.26 176.24 1pjw s MET 83 N -1.08 1.09 -0.58 1.61 0.23 -0.61 -1.47 119.30 118.50 1pjw s MET 83 Ca -0.04 0.14 0.05 0.00 -1.03 0.00 0.00 55.69 54.81 1pjw s MET 83 Cb -0.07 0.51 0.33 0.00 -1.53 0.00 0.00 34.83 34.07 1pjw s MET 83 CO 0.00 -0.37 0.92 -0.85 -2.03 0.00 0.00 175.02 172.70 1pjw n GLU 84 N 0.70 3.08 -1.59 3.16 0.28 0.11 -1.15 120.64 125.23 1pjw n GLU 84 Ca -0.19 -4.78 -0.31 0.00 -0.16 0.00 0.00 57.16 51.72 1pjw n GLU 84 Cb 0.58 -2.22 0.05 0.00 1.43 0.00 0.00 31.44 31.29 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 -3.34 2.84 0.45 3.44 0.04 -1.26 -4.31 135.00 132.85 1pjw s PRO 85 Ca 0.48 1.07 -0.23 0.00 0.04 0.00 0.00 61.00 62.36 1pjw s PRO 85 Cb 0.27 -1.97 -0.08 0.00 0.04 0.00 0.00 34.50 32.76 1pjw s PRO 85 CO -0.13 -1.19 1.12 -1.25 0.04 0.00 0.00 177.00 175.60 1pjw s PRO 86 N -4.79 3.87 0.51 0.56 0.04 -1.26 -4.97 135.00 128.96 1pjw s PRO 86 Ca 0.60 1.65 -0.21 0.00 0.04 0.00 0.00 61.00 63.08 1pjw s PRO 86 Cb -0.15 -2.40 -0.08 0.00 0.04 0.00 0.00 34.50 31.90 1pjw s PRO 86 CO 0.51 -0.43 0.91 1.19 0.04 0.00 0.00 177.00 179.22 1pjw n PHE 87 N -0.44 0.73 0.00 0.56 3.72 -1.26 -4.82 117.46 115.95 1pjw n PHE 87 Ca 0.07 0.49 0.00 0.00 -0.05 0.00 0.00 57.45 57.96 1pjw n PHE 87 Cb 0.49 -2.15 0.00 0.00 -0.94 0.00 0.00 39.48 36.88 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 1.32 2.17 3.71 1.37 0.00 -1.26 -5.02 105.19 107.48 1pjw n GLY 88 Ca 0.11 -2.14 -0.42 0.00 0.00 0.00 0.00 46.02 43.57 1pjw n GLY 88 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1pjw s ASP 89 N 0.00 6.94 0.01 1.61 1.11 -1.26 -4.22 116.67 120.85 1pjw s ASP 89 Ca 0.00 2.13 0.06 0.00 0.18 0.00 0.00 52.55 54.92 1pjw s ASP 89 Cb 0.00 -2.58 -0.02 0.00 1.07 0.00 0.00 42.92 41.40 1pjw s ASP 89 CO 0.00 -0.60 -0.20 -0.94 1.18 0.00 0.00 175.17 174.61 1pjw s SER 90 N 1.29 2.36 -0.32 0.27 1.04 -0.88 0.19 113.70 117.66 1pjw s SER 90 Ca 0.62 -0.42 -0.13 0.00 0.48 0.00 0.00 55.95 56.50 1pjw s SER 90 Cb -0.32 -0.24 -0.03 0.00 0.10 0.00 0.00 66.02 65.54 1pjw s SER 90 CO 0.28 0.21 0.24 -0.31 0.98 0.00 0.00 173.24 174.64 1pjw s TYR 91 N -0.59 3.23 -0.15 5.02 1.51 0.62 -1.19 117.35 125.79 1pjw s TYR 91 Ca 0.07 -0.10 -0.06 0.00 -1.01 0.00 0.00 57.07 55.98 1pjw s TYR 91 Cb -0.08 -2.47 -0.04 0.00 -0.11 0.00 0.00 41.96 39.26 1pjw s TYR 91 CO 0.00 -0.31 0.06 -1.50 -1.11 0.00 0.00 175.55 172.69 1pjw s ILE 92 N 1.76 4.80 -0.19 2.71 -1.16 -0.74 -2.39 121.20 125.99 1pjw s ILE 92 Ca 0.07 -0.04 0.00 0.00 -0.51 0.00 0.00 60.65 60.17 1pjw s ILE 92 Cb -0.17 -3.12 0.02 0.00 0.61 0.00 0.00 42.46 39.80 1pjw s ILE 92 CO 0.11 0.52 -0.16 -0.69 -2.81 0.00 0.00 174.94 171.90 1pjw s VAL 93 N -0.15 2.33 -0.49 4.00 1.01 -0.97 -0.40 120.40 125.73 1pjw s VAL 93 Ca 0.07 -0.87 -0.15 0.00 0.00 0.00 0.00 61.98 61.03 1pjw s VAL 93 Cb -0.12 -2.01 0.09 0.00 0.00 0.00 0.00 36.38 34.34 1pjw s VAL 93 CO 0.01 0.50 0.42 -0.69 0.00 0.00 0.00 175.10 175.34 1pjw s VAL 94 N 1.32 5.14 -0.07 2.92 1.01 0.51 -1.92 120.40 129.31 1pjw s VAL 94 Ca 0.05 -1.25 -0.23 0.00 0.00 0.00 0.00 61.98 60.56 1pjw s VAL 94 Cb -0.13 -4.15 0.05 0.00 0.00 0.00 0.00 36.38 32.14 1pjw s VAL 94 CO -0.11 -0.67 0.52 -0.83 0.00 0.00 0.00 175.10 174.01 1pjw s GLY 95 N 2.90 -0.39 0.00 4.51 0.00 -0.70 -2.19 107.32 111.44 1pjw s GLY 95 Ca 0.04 1.02 0.21 0.00 0.00 0.00 0.00 44.72 45.99 1pjw s GLY 95 CO 0.05 0.74 1.23 1.15 0.00 0.00 0.00 173.10 176.27 1pjw n MET 96 N 1.45 2.09 0.00 2.90 0.00 -1.22 -4.48 117.12 117.86 1pjw n MET 96 Ca -0.19 -1.90 0.00 0.00 0.00 0.00 0.00 57.70 55.61 1pjw n MET 96 Cb 0.56 -1.43 0.00 0.00 0.00 0.00 0.00 33.22 32.36 1pjw n MET 96 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 1pjw n GLY 97 N 1.24 2.76 0.00 3.17 0.00 -1.26 -4.99 105.19 106.10 1pjw n GLY 97 Ca 0.14 -0.41 0.00 0.00 0.00 0.00 0.00 46.02 45.75 1pjw n GLY 97 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1pjw n ASP 98 N 0.00 0.00 -4.68 1.61 -0.08 -1.26 -4.82 116.55 107.32 1pjw n ASP 98 Ca 0.00 0.11 -0.43 0.00 -1.51 0.00 0.00 54.79 52.96 1pjw n ASP 98 Cb 0.00 -0.12 -0.02 0.00 2.34 0.00 0.00 41.12 43.32 1pjw n ASP 98 CO 0.00 0.00 0.00 -0.54 0.12 0.00 0.00 177.20 176.78 1pjw s LYS 99 N -0.24 4.37 0.02 -0.67 -0.14 -1.26 -5.03 119.74 116.79 1pjw s LYS 99 Ca 0.00 1.41 -0.00 0.00 -1.36 0.00 0.00 55.97 56.02 1pjw s LYS 99 Cb 0.00 -3.57 -0.02 0.00 -1.68 0.00 0.00 37.83 32.56 1pjw s LYS 99 CO 0.00 -0.41 -0.02 1.14 -0.76 0.00 0.00 175.35 175.30 1pjw s GLN 100 N 2.34 0.27 -0.03 1.68 1.03 -1.26 -3.46 119.66 120.23 1pjw s GLN 100 Ca 0.48 -0.51 0.01 0.00 0.04 0.00 0.00 55.36 55.37 1pjw s GLN 100 Cb -0.18 0.10 0.03 0.00 0.03 0.00 0.00 33.01 32.98 1pjw s GLN 100 CO 0.15 -0.05 -0.01 0.96 -2.54 0.00 0.00 175.29 173.81 1pjw s ILE 101 N -1.25 0.23 -0.13 3.63 -4.36 -0.93 -4.94 121.20 113.44 1pjw s ILE 101 Ca -0.14 0.05 -0.03 0.00 -0.26 0.00 0.00 60.65 60.28 1pjw s ILE 101 Cb -0.08 -0.31 -0.03 0.00 1.25 0.00 0.00 42.46 43.29 1pjw s ILE 101 CO -0.01 0.15 -0.05 0.54 0.24 0.00 0.00 174.94 175.82 1pjw s ASN 102 N 0.97 4.75 0.39 4.36 4.22 -1.26 -0.36 114.94 128.00 1pjw s ASN 102 Ca -0.10 -0.10 0.06 0.00 -2.14 0.00 0.00 52.86 50.58 1pjw s ASN 102 Cb -0.14 -1.65 -0.08 0.00 1.28 0.00 0.00 41.25 40.67 1pjw s ASN 102 CO -0.01 0.22 0.02 -1.00 -2.04 0.00 0.00 177.10 174.28 1pjw s HIS 103 N 0.08 2.37 -0.16 1.54 3.76 0.46 -4.94 115.29 118.40 1pjw s HIS 103 Ca -0.01 -0.74 0.01 0.00 -0.15 0.00 0.00 55.06 54.17 1pjw s HIS 103 Cb -0.14 -1.64 0.01 0.00 1.11 0.00 0.00 32.58 31.92 1pjw s HIS 103 CO 0.03 0.34 -0.19 -3.38 -0.85 0.00 0.00 174.74 170.69 1pjw s HIS 104 N -2.86 2.73 -0.00 1.40 -3.43 -1.26 -1.79 115.29 110.08 1pjw s HIS 104 Ca 0.35 -1.31 0.01 0.00 -0.80 0.00 0.00 55.06 53.31 1pjw s HIS 104 Cb 0.10 -1.87 -0.04 0.00 -1.43 0.00 0.00 32.58 29.34 1pjw s HIS 104 CO 0.17 -0.61 0.03 -1.58 -2.00 0.00 0.00 174.74 170.75 1pjw s TRP 105 N 0.94 3.15 -0.12 0.38 0.51 -0.34 -4.96 118.94 118.50 1pjw s TRP 105 Ca -0.04 0.13 0.01 0.00 -2.12 0.00 0.00 56.10 54.08 1pjw s TRP 105 Cb -0.15 -1.69 0.02 0.00 -0.81 0.00 0.00 33.47 30.84 1pjw s TRP 105 CO -0.04 0.50 -0.15 -3.38 -0.51 0.00 0.00 176.95 173.37 1pjw s HIS 106 N -1.13 2.02 -0.59 -1.98 -3.43 -1.26 -2.06 115.29 106.86 1pjw s HIS 106 Ca 0.21 -1.02 0.08 0.00 -0.80 0.00 0.00 55.06 53.53 1pjw s HIS 106 Cb -0.12 -1.48 -0.03 0.00 -1.43 0.00 0.00 32.58 29.53 1pjw s HIS 106 CO 0.12 -0.54 0.47 1.63 -2.00 0.00 0.00 174.74 174.42 1pjw n LYS 107 N 4.42 3.05 -3.18 -0.38 4.01 -1.26 -4.97 118.16 119.85 1pjw n LYS 107 Ca -0.18 -0.34 0.05 0.00 -0.51 0.00 0.00 58.31 57.33 1pjw n LYS 107 Cb 0.51 -0.96 -0.02 0.00 -0.51 0.00 0.00 35.03 34.05 1pjw n LYS 107 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1pjw s ALA 108 N -1.37 -3.44 0.20 7.82 0.00 -1.26 -4.89 121.76 118.82 1pjw s ALA 108 Ca 0.05 1.50 0.02 0.00 0.00 0.00 0.00 51.96 53.53 1pjw s ALA 108 Cb 0.06 -2.46 -0.05 0.00 0.00 0.00 0.00 23.12 20.67 1pjw s ALA 108 CO 0.24 -1.37 0.01 0.20 0.00 0.00 0.00 175.76 174.84 1pjw s GLY 109 N 2.82 1.39 0.02 0.00 0.00 -1.26 -4.74 107.32 105.55 1pjw s GLY 109 Ca -0.03 -1.68 -0.27 0.00 0.00 0.00 0.00 44.72 42.74 1pjw s GLY 109 CO -0.11 -1.58 0.86 -0.45 0.00 0.00 0.00 173.10 171.82 1pjw s SER 110 N -3.23 7.27 0.00 1.64 0.15 -1.26 -5.25 113.70 113.03 1pjw s SER 110 Ca 0.27 1.53 0.00 0.00 0.70 0.00 0.00 55.95 58.45 1pjw s SER 110 Cb 0.06 -2.51 0.00 0.00 -1.71 0.00 0.00 66.02 61.86 1pjw s SER 110 CO 0.07 -0.12 0.15 0.41 1.20 0.00 0.00 173.24 174.94