#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 4.26 0.68 0.11 1.02 -1.26 -5.07 119.74 119.49 1pjw s LYS 2 Ca 0.00 0.78 -0.11 0.00 0.02 0.00 0.00 55.97 56.66 1pjw s LYS 2 Cb 0.00 -3.26 0.01 0.00 -0.52 0.00 0.00 37.83 34.06 1pjw s LYS 2 CO 0.00 0.57 1.06 -0.48 -0.92 0.00 0.00 175.35 175.59 1pjw s LEU 3 N -0.91 2.97 -0.34 3.17 2.34 -1.26 -5.05 118.68 119.60 1pjw s LEU 3 Ca 0.30 1.09 0.03 0.00 0.06 0.00 0.00 54.13 55.61 1pjw s LEU 3 Cb -0.20 -3.90 0.10 0.00 -0.56 0.00 0.00 46.19 41.63 1pjw s LEU 3 CO 0.19 -1.27 0.07 0.00 -1.06 0.00 0.00 176.35 174.28 1pjw s ALA 4 N -3.29 2.68 -1.02 1.48 0.00 -1.26 -5.02 121.76 115.33 1pjw s ALA 4 Ca 0.57 -2.43 -0.04 0.00 0.00 0.00 0.00 51.96 50.07 1pjw s ALA 4 Cb -0.11 -1.92 0.28 0.00 0.00 0.00 0.00 23.12 21.37 1pjw s ALA 4 CO 0.51 -1.70 1.21 1.47 0.00 0.00 0.00 175.76 177.25 1pjw n LEU 5 N 4.30 5.60 -4.68 0.00 -0.00 -1.26 -5.02 117.00 115.94 1pjw n LEU 5 Ca 0.03 -5.19 -0.23 0.00 -0.00 0.00 0.00 56.01 50.63 1pjw n LEU 5 Cb 0.42 -1.23 -0.07 0.00 -0.00 0.00 0.00 43.42 42.54 1pjw n LEU 5 CO 0.21 1.63 -0.29 -0.75 -0.00 0.00 0.00 177.39 178.19 1pjw s LYS 6 N -2.19 2.39 0.00 1.47 2.20 -1.26 -4.88 119.74 117.47 1pjw s LYS 6 Ca 0.32 -1.39 0.00 0.00 -0.36 0.00 0.00 55.97 54.54 1pjw s LYS 6 Cb 0.01 -2.22 0.00 0.00 -1.51 0.00 0.00 37.83 34.11 1pjw s LYS 6 CO 0.01 0.34 0.00 0.41 -0.36 0.00 0.00 175.35 175.75 1pjw n GLY 7 N -0.97 1.75 3.81 5.54 0.00 -1.26 -5.13 105.19 108.93 1pjw n GLY 7 Ca -0.06 -0.15 -0.22 0.00 0.00 0.00 0.00 46.02 45.59 1pjw n GLY 7 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1pjw s THR 8 N 0.00 3.65 -0.81 2.61 -1.32 -1.26 -5.07 115.64 113.45 1pjw s THR 8 Ca 0.00 -1.48 0.02 0.00 -1.21 0.00 0.00 61.69 59.02 1pjw s THR 8 Cb 0.00 -3.17 0.23 0.00 -1.51 0.00 0.00 72.50 68.04 1pjw s THR 8 CO 0.00 -0.23 0.78 0.35 -2.21 0.00 0.00 174.62 173.31 1pjw n THR 9 N -1.25 2.77 -4.31 5.08 -2.24 -1.26 -5.05 114.28 108.02 1pjw n THR 9 Ca -0.04 -5.18 -0.29 0.00 -2.27 0.00 0.00 64.05 56.27 1pjw n THR 9 Cb 0.59 -2.23 -0.04 0.00 -2.10 0.00 0.00 70.33 66.56 1pjw n THR 9 CO 0.00 0.00 0.00 -0.31 -0.57 0.00 0.00 175.07 174.19 1pjw s TYR 10 N -1.86 1.80 -0.10 4.78 2.02 -1.26 -5.13 117.35 117.60 1pjw s TYR 10 Ca 0.31 -0.88 -0.02 0.00 -0.37 0.00 0.00 57.07 56.11 1pjw s TYR 10 Cb 0.01 -1.78 -0.03 0.00 -0.40 0.00 0.00 41.96 39.76 1pjw s TYR 10 CO -0.08 -0.10 -0.01 0.20 -1.57 0.00 0.00 175.55 173.99 1pjw s GLY 11 N -4.07 1.81 -0.55 0.71 0.00 -1.26 -5.03 107.32 98.93 1pjw s GLY 11 Ca 0.21 -0.81 -0.25 0.00 0.00 0.00 0.00 44.72 43.87 1pjw s GLY 11 CO 0.13 -0.44 1.00 1.06 0.00 0.00 0.00 173.10 174.85 1pjw s MET 12 N -0.55 3.40 -0.24 2.90 1.00 -1.26 -3.56 119.30 121.00 1pjw s MET 12 Ca 0.09 -0.09 -0.03 0.00 0.00 0.00 0.00 55.69 55.66 1pjw s MET 12 Cb -0.12 -4.03 0.12 0.00 0.00 0.00 0.00 34.83 30.80 1pjw s MET 12 CO 0.02 -1.50 0.32 0.00 0.00 0.00 0.00 175.02 173.85 1pjw n THR 14 N 5.34 0.00 -0.05 0.00 -1.04 -1.25 -4.47 114.28 112.81 1pjw n THR 14 Ca -0.04 -1.47 -0.09 0.00 -2.04 0.00 0.00 64.05 60.41 1pjw n THR 14 Cb 0.49 1.49 0.11 0.00 -1.82 0.00 0.00 70.33 70.60 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 0.58 1.83 -3.22 -2.82 -0.00 -1.26 -4.44 120.64 111.31 1pjw n GLU 15 Ca 0.06 -1.47 -0.24 0.00 -0.00 0.00 0.00 57.16 55.51 1pjw n GLU 15 Cb 0.69 -1.62 -0.06 0.00 -0.00 0.00 0.00 31.44 30.44 1pjw n GLU 15 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.13 177.49 1pjw n LYS 16 N -0.19 1.44 -4.06 3.44 0.00 -1.26 -4.84 118.16 112.68 1pjw n LYS 16 Ca 0.26 -3.75 -0.35 0.00 -0.00 0.00 0.00 58.31 54.47 1pjw n LYS 16 Cb 1.01 -1.65 -0.07 0.00 -0.00 0.00 0.00 35.03 34.32 1pjw n LYS 16 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.40 177.52 1pjw s PHE 17 N -1.96 3.41 -0.35 5.58 5.36 -1.26 -1.81 117.98 126.95 1pjw s PHE 17 Ca 0.39 0.35 0.01 0.00 -0.96 0.00 0.00 56.93 56.71 1pjw s PHE 17 Cb 0.21 -1.84 0.11 0.00 -0.34 0.00 0.00 43.02 41.16 1pjw s PHE 17 CO -0.08 0.62 0.12 -1.12 -1.46 0.00 0.00 175.22 173.29 1pjw s SER 18 N -1.29 4.17 -0.10 6.13 0.01 -0.45 -4.90 113.70 117.28 1pjw s SER 18 Ca 0.18 -2.00 -0.32 0.00 1.31 0.00 0.00 55.95 55.12 1pjw s SER 18 Cb -0.12 -1.13 -0.09 0.00 0.21 0.00 0.00 66.02 64.89 1pjw s SER 18 CO 0.08 -0.37 2.02 2.22 0.41 0.00 0.00 173.24 177.59 1pjw n PHE 19 N 4.40 2.24 0.13 2.43 1.16 -1.26 -0.36 117.46 126.20 1pjw n PHE 19 Ca 0.02 -0.13 0.07 0.00 -1.87 0.00 0.00 57.45 55.54 1pjw n PHE 19 Cb 0.40 -2.71 -0.11 0.00 -1.61 0.00 0.00 39.48 35.45 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 8.35 2.80 -2.83 1.98 0.00 0.80 -4.92 120.51 126.70 1pjw n ALA 20 Ca 0.25 -0.36 -0.13 0.00 0.00 0.00 0.00 53.44 53.20 1pjw n ALA 20 Cb 0.36 -0.51 -0.14 0.00 0.00 0.00 0.00 19.45 19.16 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 -2.89 0.25 0.95 0.00 1.02 -1.11 -5.00 119.74 112.96 1pjw s LYS 21 Ca -0.03 -0.20 -0.11 0.00 0.02 0.00 0.00 55.97 55.64 1pjw s LYS 21 Cb 0.10 -0.19 0.16 0.00 -0.52 0.00 0.00 37.83 37.38 1pjw s LYS 21 CO 0.61 0.05 1.09 0.54 -0.92 0.00 0.00 175.35 176.71 1pjw s ASN 22 N -0.32 2.93 0.23 2.83 4.22 -1.26 -3.89 114.94 119.68 1pjw s ASN 22 Ca -0.01 1.62 -0.30 0.00 -2.14 0.00 0.00 52.86 52.03 1pjw s ASN 22 Cb -0.03 -2.27 -0.09 0.00 1.28 0.00 0.00 41.25 40.14 1pjw s ASN 22 CO -0.00 -3.00 1.23 -2.16 -2.04 0.00 0.00 177.10 171.13 1pjw s PRO 23 N -4.80 4.46 -0.07 3.55 0.04 -1.26 -4.67 135.00 132.26 1pjw s PRO 23 Ca 0.65 1.97 0.01 0.00 0.04 0.00 0.00 61.00 63.67 1pjw s PRO 23 Cb -0.20 -3.19 0.02 0.00 0.04 0.00 0.00 34.50 31.17 1pjw s PRO 23 CO 0.59 -0.10 -0.06 0.00 0.04 0.00 0.00 177.00 177.46 1pjw s ALA 24 N -0.36 0.92 -0.32 8.56 0.00 -0.75 -4.88 121.76 124.93 1pjw s ALA 24 Ca 0.52 -0.23 -0.29 0.00 0.00 0.00 0.00 51.96 51.96 1pjw s ALA 24 Cb -0.35 -0.60 -0.01 0.00 0.00 0.00 0.00 23.12 22.16 1pjw s ALA 24 CO 0.40 -0.14 1.64 0.34 0.00 0.00 0.00 175.76 178.01 1pjw s ASP 25 N 1.19 6.14 -0.13 0.00 -1.08 -1.26 -1.58 116.67 119.96 1pjw s ASP 25 Ca -0.06 1.26 0.05 0.00 -0.52 0.00 0.00 52.55 53.27 1pjw s ASP 25 Cb -0.14 -2.53 0.32 0.00 -1.46 0.00 0.00 42.92 39.11 1pjw s ASP 25 CO -0.02 -1.51 1.13 0.35 0.52 0.00 0.00 175.17 175.64 1pjw n THR 26 N 7.07 1.38 0.00 1.71 -2.24 0.37 -4.89 114.28 117.69 1pjw n THR 26 Ca 0.20 -0.65 0.00 0.00 -2.27 0.00 0.00 64.05 61.33 1pjw n THR 26 Cb 0.47 -0.52 0.00 0.00 -2.10 0.00 0.00 70.33 68.18 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 0.13 -0.41 2.71 3.38 0.00 -1.26 -4.97 105.19 104.77 1pjw n GLY 27 Ca 0.16 0.46 -0.29 0.00 0.00 0.00 0.00 46.02 46.34 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 0.00 2.00 0.00 1.61 -3.43 -1.26 -4.73 115.29 109.48 1pjw s HIS 28 Ca 0.00 -2.44 0.00 0.00 -0.80 0.00 0.00 55.06 51.82 1pjw s HIS 28 Cb 0.00 -1.88 0.00 0.00 -1.43 0.00 0.00 32.58 29.27 1pjw s HIS 28 CO 0.00 -0.78 0.00 0.41 -2.00 0.00 0.00 174.74 172.37 1pjw n GLY 29 N 3.49 0.41 3.39 -1.38 0.00 -1.26 -5.05 105.19 104.80 1pjw n GLY 29 Ca 0.09 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.69 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 4.92 -0.14 2.61 -4.23 -1.26 -3.68 115.64 111.86 1pjw s THR 30 Ca 0.00 -0.95 -0.06 0.00 -1.18 0.00 0.00 61.69 59.50 1pjw s THR 30 Cb 0.00 -3.84 -0.04 0.00 1.34 0.00 0.00 72.50 69.96 1pjw s THR 30 CO 0.00 -0.40 0.09 -0.69 -0.54 0.00 0.00 174.62 173.07 1pjw s VAL 31 N 1.60 5.03 -0.07 2.29 1.01 -0.85 -0.48 120.40 128.93 1pjw s VAL 31 Ca 0.04 0.04 0.05 0.00 0.00 0.00 0.00 61.98 62.10 1pjw s VAL 31 Cb -0.21 -3.21 -0.00 0.00 0.00 0.00 0.00 36.38 32.95 1pjw s VAL 31 CO 0.07 0.55 -0.23 0.68 0.00 0.00 0.00 175.10 176.17 1pjw s VAL 32 N -0.43 1.95 0.02 2.92 -7.23 -0.61 -1.41 120.40 115.61 1pjw s VAL 32 Ca 0.10 -0.99 0.02 0.00 -1.81 0.00 0.00 61.98 59.31 1pjw s VAL 32 Cb -0.12 -1.67 -0.01 0.00 0.56 0.00 0.00 36.38 35.13 1pjw s VAL 32 CO 0.02 0.54 -0.08 -0.51 -0.31 0.00 0.00 175.10 174.76 1pjw s ILE 33 N 0.11 0.60 -0.15 -0.62 -1.16 -1.00 -1.82 121.20 117.16 1pjw s ILE 33 Ca -0.11 -0.64 -0.03 0.00 -0.51 0.00 0.00 60.65 59.36 1pjw s ILE 33 Cb -0.15 -0.56 -0.03 0.00 0.61 0.00 0.00 42.46 42.33 1pjw s ILE 33 CO 0.06 -0.05 -0.05 -0.70 -2.81 0.00 0.00 174.94 171.38 1pjw s GLU 34 N -0.77 3.57 -0.02 3.50 2.12 -1.25 -0.96 118.70 124.89 1pjw s GLU 34 Ca -0.02 -0.54 0.01 0.00 0.36 0.00 0.00 54.97 54.79 1pjw s GLU 34 Cb -0.06 -2.86 0.01 0.00 0.26 0.00 0.00 34.13 31.49 1pjw s GLU 34 CO 0.00 0.28 -0.04 -0.51 -0.54 0.00 0.00 175.26 174.44 1pjw s LEU 35 N 0.26 1.62 -0.19 2.70 1.02 0.49 -0.14 118.68 124.44 1pjw s LEU 35 Ca -0.04 -0.10 -0.29 0.00 0.02 0.00 0.00 54.13 53.72 1pjw s LEU 35 Cb -0.14 -0.35 0.00 0.00 0.02 0.00 0.00 46.19 45.72 1pjw s LEU 35 CO 0.03 -0.00 1.03 -0.44 0.02 0.00 0.00 176.35 176.99 1pjw s SER 36 N 0.44 7.15 -0.51 2.29 0.01 0.52 -0.04 113.70 123.55 1pjw s SER 36 Ca -0.05 1.44 -0.21 0.00 1.31 0.00 0.00 55.95 58.44 1pjw s SER 36 Cb -0.09 -2.55 0.05 0.00 0.21 0.00 0.00 66.02 63.64 1pjw s SER 36 CO -0.00 -0.60 0.72 -0.47 0.41 0.00 0.00 173.24 173.30 1pjw s TYR 37 N 2.80 2.98 -1.18 2.43 5.04 -1.04 -1.34 117.35 127.04 1pjw s TYR 37 Ca 0.46 -0.32 -0.07 0.00 -2.44 0.00 0.00 57.07 54.70 1pjw s TYR 37 Cb -0.16 -3.67 0.24 0.00 0.35 0.00 0.00 41.96 38.72 1pjw s TYR 37 CO 0.10 -1.10 1.69 0.43 -1.34 0.00 0.00 175.55 175.33 1pjw n SER 38 N 6.56 5.81 -4.16 4.32 7.64 -0.75 -4.02 113.62 129.02 1pjw n SER 38 Ca -0.03 -3.27 -0.31 0.00 1.01 0.00 0.00 58.87 56.27 1pjw n SER 38 Cb 0.46 -1.37 -0.17 0.00 -1.01 0.00 0.00 64.21 62.13 1pjw n SER 38 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1pjw s GLY 39 N -0.51 1.24 -0.16 0.23 0.00 -1.26 -4.85 107.32 102.01 1pjw s GLY 39 Ca 0.35 -0.92 0.02 0.00 0.00 0.00 0.00 44.72 44.18 1pjw s GLY 39 CO 0.06 -0.11 1.30 -1.14 0.00 0.00 0.00 173.10 173.20 1pjw n SER 40 N 3.81 3.23 -0.42 1.64 3.41 -1.26 -3.76 113.62 120.27 1pjw n SER 40 Ca -0.20 -2.59 0.06 0.00 -0.26 0.00 0.00 58.87 55.88 1pjw n SER 40 Cb 0.52 -0.63 0.04 0.00 -0.26 0.00 0.00 64.21 63.89 1pjw n SER 40 CO 0.00 0.00 0.00 -0.90 -0.16 0.00 0.00 175.04 173.98 1pjw n ASP 41 N -0.09 1.84 0.00 4.04 5.75 -1.26 -5.10 116.55 121.73 1pjw n ASP 41 Ca 0.22 -1.42 0.00 0.00 -0.01 0.00 0.00 54.79 53.58 1pjw n ASP 41 Cb 0.91 0.09 0.00 0.00 -1.03 0.00 0.00 41.12 41.09 1pjw n ASP 41 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1pjw n GLY 42 N 0.71 -1.35 3.79 6.12 0.00 -1.25 -4.92 105.19 108.30 1pjw n GLY 42 Ca 0.06 -1.69 -0.33 0.00 0.00 0.00 0.00 46.02 44.06 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 3.24 -0.10 1.61 0.04 -1.26 -4.93 135.00 133.60 1pjw s PRO 43 Ca 0.00 1.31 -0.31 0.00 0.04 0.00 0.00 61.00 62.04 1pjw s PRO 43 Cb 0.00 -2.02 0.12 0.00 0.04 0.00 0.00 34.50 32.65 1pjw s PRO 43 CO 0.00 -0.89 1.02 0.00 0.04 0.00 0.00 177.00 177.17 1pjw s LYS 45 N -2.42 4.29 -0.46 0.00 -0.14 -1.23 -2.79 119.74 116.98 1pjw s LYS 45 Ca 0.05 1.97 -0.28 0.00 -1.36 0.00 0.00 55.97 56.35 1pjw s LYS 45 Cb -0.01 -3.54 0.03 0.00 -1.68 0.00 0.00 37.83 32.63 1pjw s LYS 45 CO -0.05 -0.55 1.09 0.42 -0.76 0.00 0.00 175.35 175.49 1pjw s ILE 46 N 2.24 4.27 -1.12 2.17 1.01 0.73 -2.87 121.20 127.63 1pjw s ILE 46 Ca 0.64 1.17 -0.22 0.00 0.00 0.00 0.00 60.65 62.24 1pjw s ILE 46 Cb -0.32 -4.56 0.00 0.00 0.01 0.00 0.00 42.46 37.59 1pjw s ILE 46 CO 0.27 -0.95 1.76 -2.16 0.00 0.00 0.00 174.94 173.87 1pjw s PRO 47 N 4.28 3.22 0.10 2.79 0.04 -1.26 -4.67 135.00 139.50 1pjw s PRO 47 Ca 0.46 -1.24 0.08 0.00 0.04 0.00 0.00 61.00 60.34 1pjw s PRO 47 Cb -0.08 -5.33 -0.03 0.00 0.04 0.00 0.00 34.50 29.10 1pjw s PRO 47 CO 0.30 -2.92 -0.22 0.42 0.04 0.00 0.00 177.00 174.62 1pjw s ILE 48 N 7.33 1.79 0.01 0.56 1.01 -1.26 -1.98 121.20 128.65 1pjw s ILE 48 Ca 0.59 -1.53 0.07 0.00 0.00 0.00 0.00 60.65 59.78 1pjw s ILE 48 Cb -0.00 -1.61 -0.03 0.00 0.01 0.00 0.00 42.46 40.83 1pjw s ILE 48 CO 0.03 -0.00 -0.20 0.68 0.00 0.00 0.00 174.94 175.46 1pjw s VAL 49 N -1.10 2.65 -0.33 2.92 -7.23 -0.44 -4.96 120.40 111.91 1pjw s VAL 49 Ca 0.08 -1.08 0.03 0.00 -1.81 0.00 0.00 61.98 59.19 1pjw s VAL 49 Cb -0.10 -2.05 0.10 0.00 0.56 0.00 0.00 36.38 34.88 1pjw s VAL 49 CO 0.04 0.45 0.05 -0.44 -0.31 0.00 0.00 175.10 174.88 1pjw s SER 50 N -1.10 4.57 0.15 4.85 0.01 -1.26 -2.27 113.70 118.66 1pjw s SER 50 Ca 0.13 -1.98 0.06 0.00 1.31 0.00 0.00 55.95 55.47 1pjw s SER 50 Cb -0.10 -1.46 -0.04 0.00 0.21 0.00 0.00 66.02 64.63 1pjw s SER 50 CO 0.03 -0.37 -0.13 0.68 0.41 0.00 0.00 173.24 173.85 1pjw s VAL 51 N 1.07 1.42 1.03 3.43 -7.23 -0.80 0.22 120.40 119.53 1pjw s VAL 51 Ca 0.09 -1.95 -0.13 0.00 -1.81 0.00 0.00 61.98 58.18 1pjw s VAL 51 Cb -0.19 -1.76 0.14 0.00 0.56 0.00 0.00 36.38 35.13 1pjw s VAL 51 CO -0.11 -0.55 0.68 0.00 -0.31 0.00 0.00 175.10 174.81 1pjw n ALA 52 N 0.09 -2.48 -1.77 1.32 0.00 -1.26 0.29 120.51 116.69 1pjw n ALA 52 Ca -0.12 -0.86 -0.42 0.00 0.00 0.00 0.00 53.44 52.04 1pjw n ALA 52 Cb 0.59 -1.90 -0.03 0.00 0.00 0.00 0.00 19.45 18.11 1pjw n ALA 52 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1pjw s SER 53 N -2.25 6.51 0.00 0.00 0.15 0.33 -1.98 113.70 116.46 1pjw s SER 53 Ca 0.62 2.58 0.00 0.00 0.70 0.00 0.00 55.95 59.85 1pjw s SER 53 Cb -0.21 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 61.56 1pjw s SER 53 CO 0.64 -1.00 0.00 -0.11 1.20 0.00 0.00 173.24 173.97 1pjw n LEU 54 N 6.98 -1.04 -3.54 3.45 0.00 -1.26 -4.84 117.00 116.76 1pjw n LEU 54 Ca 0.19 0.00 -0.28 0.00 0.00 0.00 0.00 56.01 55.92 1pjw n LEU 54 Cb 0.41 -0.50 -0.11 0.00 0.00 0.00 0.00 43.42 43.22 1pjw n LEU 54 CO 0.66 0.00 -0.27 0.20 0.00 0.00 0.00 177.39 177.98 1pjw s ASN 55 N -3.00 2.65 0.00 1.96 -0.87 -0.84 -4.92 114.94 109.93 1pjw s ASN 55 Ca 0.00 -2.88 0.15 0.00 -1.57 0.00 0.00 52.86 48.57 1pjw s ASN 55 Cb 0.00 -0.69 0.39 0.00 -0.02 0.00 0.00 41.25 40.93 1pjw s ASN 55 CO 0.00 -0.21 1.31 -0.67 -2.57 0.00 0.00 177.10 174.96 1pjw n ASP 56 N 3.15 3.18 -0.01 -1.22 2.03 -1.26 -4.38 116.55 118.05 1pjw n ASP 56 Ca 0.20 -1.95 0.09 0.00 0.52 0.00 0.00 54.79 53.65 1pjw n ASP 56 Cb 0.41 -0.28 -0.13 0.00 -0.72 0.00 0.00 41.12 40.40 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 0.94 0.70 -4.09 -0.67 1.56 -1.26 -4.97 117.12 109.33 1pjw n MET 57 Ca 0.16 -0.13 -0.14 0.00 -0.27 0.00 0.00 57.70 57.32 1pjw n MET 57 Cb 0.49 -1.39 -0.12 0.00 2.15 0.00 0.00 33.22 34.34 1pjw n MET 57 CO 0.00 0.00 0.00 0.95 -0.73 0.00 0.00 175.97 176.19 1pjw s THR 58 N -3.09 0.47 0.13 1.12 -4.23 -1.26 -5.12 115.64 103.66 1pjw s THR 58 Ca -0.04 -0.76 -0.30 0.00 -1.18 0.00 0.00 61.69 59.40 1pjw s THR 58 Cb 0.11 -0.50 -0.07 0.00 1.34 0.00 0.00 72.50 73.39 1pjw s THR 58 CO 0.72 -0.21 1.19 -2.16 -0.54 0.00 0.00 174.62 173.62 1pjw s PRO 59 N -1.05 4.47 0.22 3.99 0.04 -1.26 -4.81 135.00 136.60 1pjw s PRO 59 Ca -0.06 1.82 0.00 0.00 0.04 0.00 0.00 61.00 62.80 1pjw s PRO 59 Cb -0.07 -3.29 0.00 0.00 0.04 0.00 0.00 34.50 31.18 1pjw s PRO 59 CO 0.00 -0.16 0.00 0.28 0.04 0.00 0.00 177.00 177.16 1pjw n VAL 60 N 3.19 0.36 -1.93 -0.36 0.31 -1.23 -5.00 118.33 113.66 1pjw n VAL 60 Ca 0.06 0.12 -0.33 0.00 -0.01 0.00 0.00 64.34 64.18 1pjw n VAL 60 Cb 0.45 -0.83 0.03 0.00 -0.91 0.00 0.00 33.84 32.58 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 -4.71 2.22 0.05 2.92 0.00 0.61 -4.65 107.32 103.76 1pjw s GLY 61 Ca 0.00 0.54 -0.04 0.00 0.00 0.00 0.00 44.72 45.21 1pjw s GLY 61 CO 0.00 0.88 0.06 0.50 0.00 0.00 0.00 173.10 174.54 1pjw s ARG 62 N -3.96 0.61 0.10 2.90 0.52 -1.26 -4.51 118.95 113.35 1pjw s ARG 62 Ca 0.67 -0.91 -0.23 0.00 -0.52 0.00 0.00 55.73 54.74 1pjw s ARG 62 Cb -0.19 0.23 -0.07 0.00 0.52 0.00 0.00 34.95 35.44 1pjw s ARG 62 CO 0.38 -0.15 0.69 -0.51 0.02 0.00 0.00 175.30 175.73 1pjw s LEU 63 N -2.41 4.53 -0.06 2.53 1.43 -1.26 0.01 118.68 123.44 1pjw s LEU 63 Ca -0.01 1.45 0.14 0.00 -1.03 0.00 0.00 54.13 54.67 1pjw s LEU 63 Cb 0.02 -3.13 -0.23 0.00 0.03 0.00 0.00 46.19 42.88 1pjw s LEU 63 CO -0.07 0.18 0.58 0.52 0.23 0.00 0.00 176.35 177.80 1pjw n VAL 64 N 1.98 1.56 -2.76 -1.59 0.31 0.45 -4.68 118.33 113.60 1pjw n VAL 64 Ca -0.07 -0.80 -0.21 0.00 -0.01 0.00 0.00 64.34 63.25 1pjw n VAL 64 Cb 0.50 -0.94 0.08 0.00 -0.91 0.00 0.00 33.84 32.56 1pjw n VAL 64 CO 0.00 0.00 0.00 0.28 -1.32 0.00 0.00 176.83 175.79 1pjw s THR 65 N -2.60 2.29 1.00 2.52 -1.32 -1.24 -4.97 115.64 111.32 1pjw s THR 65 Ca -0.05 -0.75 -0.22 0.00 -1.21 0.00 0.00 61.69 59.45 1pjw s THR 65 Cb 0.08 -2.54 -0.07 0.00 -1.51 0.00 0.00 72.50 68.46 1pjw s THR 65 CO 0.83 0.00 -0.86 0.52 -2.21 0.00 0.00 174.62 172.90 1pjw n VAL 66 N -2.51 0.00 -0.87 5.08 0.31 -1.26 -4.80 118.33 114.28 1pjw n VAL 66 Ca 0.13 -0.09 -0.34 0.00 -0.01 0.00 0.00 64.34 64.03 1pjw n VAL 66 Cb 0.61 -0.22 0.09 0.00 -0.91 0.00 0.00 33.84 33.41 1pjw n VAL 66 CO 0.00 0.00 0.00 -0.46 -1.32 0.00 0.00 176.83 175.05 1pjw n ASN 67 N 1.56 -3.60 -4.56 4.52 6.94 -1.26 -4.72 115.26 114.15 1pjw n ASN 67 Ca -0.01 0.19 -0.31 0.00 -0.02 0.00 0.00 54.58 54.43 1pjw n ASN 67 Cb 0.64 -0.95 -0.04 0.00 -2.36 0.00 0.00 39.78 37.06 1pjw n ASN 67 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 1pjw s PRO 68 N -2.89 2.84 -0.16 -0.53 0.04 -1.26 -4.90 135.00 128.15 1pjw s PRO 68 Ca 0.49 -0.45 -0.06 0.00 0.04 0.00 0.00 61.00 61.02 1pjw s PRO 68 Cb -0.16 -5.07 0.07 0.00 0.04 0.00 0.00 34.50 29.38 1pjw s PRO 68 CO 0.73 -3.00 0.34 0.12 0.04 0.00 0.00 177.00 175.23 1pjw s PHE 69 N 8.59 -0.60 -1.36 0.56 5.36 -1.26 0.26 117.98 129.54 1pjw s PHE 69 Ca 0.63 1.23 -0.08 0.00 -0.96 0.00 0.00 56.93 57.75 1pjw s PHE 69 Cb -0.05 0.15 0.10 0.00 -0.34 0.00 0.00 43.02 42.88 1pjw s PHE 69 CO -0.01 -0.40 2.30 0.28 -1.46 0.00 0.00 175.22 175.93 1pjw n VAL 70 N 5.17 4.79 -0.91 3.12 0.31 -1.12 -4.86 118.33 124.83 1pjw n VAL 70 Ca -0.10 -4.07 -0.32 0.00 -0.01 0.00 0.00 64.34 59.84 1pjw n VAL 70 Cb 0.50 -2.25 -0.04 0.00 -0.91 0.00 0.00 33.84 31.15 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 2.77 3.93 -2.67 3.52 0.00 -1.26 -4.22 120.51 122.58 1pjw n ALA 71 Ca 0.57 -2.56 -0.09 0.00 0.00 0.00 0.00 53.44 51.36 1pjw n ALA 71 Cb 0.28 -3.29 -0.10 0.00 0.00 0.00 0.00 19.45 16.35 1pjw n ALA 71 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.50 177.42 1pjw s THR 72 N 4.22 0.14 -1.72 0.00 -1.32 -1.26 -5.01 115.64 110.69 1pjw s THR 72 Ca 0.47 -1.17 0.28 0.00 -1.21 0.00 0.00 61.69 60.06 1pjw s THR 72 Cb 0.12 -0.88 0.64 0.00 -1.51 0.00 0.00 72.50 70.87 1pjw s THR 72 CO 0.04 -0.64 1.98 -0.24 -2.21 0.00 0.00 174.62 173.55 1pjw n SER 73 N 0.80 0.00 -0.42 8.08 2.88 -1.26 -2.99 113.62 120.71 1pjw n SER 73 Ca -0.19 -0.50 0.08 0.00 -1.33 0.00 0.00 58.87 56.93 1pjw n SER 73 Cb 0.58 -0.14 0.18 0.00 -0.75 0.00 0.00 64.21 64.08 1pjw n SER 73 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1pjw n SER 74 N -1.14 2.46 0.00 -3.46 7.64 -1.26 -4.68 113.62 113.18 1pjw n SER 74 Ca 0.17 -3.33 0.04 0.00 1.01 0.00 0.00 58.87 56.76 1pjw n SER 74 Cb 0.16 -0.49 0.20 0.00 -1.01 0.00 0.00 64.21 63.07 1pjw n SER 74 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1pjw n ALA 75 N -1.19 1.56 0.48 -0.43 0.00 -1.16 -2.20 120.51 117.56 1pjw n ALA 75 Ca 0.19 -0.04 -0.00 0.00 0.00 0.00 0.00 53.44 53.59 1pjw n ALA 75 Cb 0.73 -1.13 0.09 0.00 0.00 0.00 0.00 19.45 19.14 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 -1.28 2.52 -2.23 0.00 3.02 -1.26 -3.46 115.26 112.58 1pjw n ASN 76 Ca 0.04 -2.30 -0.08 0.00 -0.03 0.00 0.00 54.58 52.21 1pjw n ASN 76 Cb 0.06 -0.56 -0.02 0.00 -0.61 0.00 0.00 39.78 38.65 1pjw n ASN 76 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1pjw n SER 77 N 0.14 0.90 -4.56 6.41 7.64 -0.93 -4.65 113.62 118.56 1pjw n SER 77 Ca 0.10 -1.74 -0.19 0.00 1.01 0.00 0.00 58.87 58.05 1pjw n SER 77 Cb 0.59 0.37 -0.07 0.00 -1.01 0.00 0.00 64.21 64.10 1pjw n SER 77 CO 0.00 0.00 0.00 -1.59 -3.01 0.00 0.00 175.04 170.44 1pjw s LYS 78 N -2.52 1.94 1.02 1.43 -2.85 -1.26 -2.49 119.74 115.00 1pjw s LYS 78 Ca 0.08 0.10 -0.16 0.00 -1.00 0.00 0.00 55.97 54.99 1pjw s LYS 78 Cb 0.00 -4.91 0.21 0.00 -2.06 0.00 0.00 37.83 31.07 1pjw s LYS 78 CO 0.05 -4.13 1.22 0.14 0.10 0.00 0.00 175.35 172.74 1pjw s VAL 79 N 13.16 1.88 0.02 1.79 -7.23 0.94 -4.62 120.40 126.34 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 -0.10 -2.80 -0.01 0.00 0.56 0.00 0.00 36.38 34.02 1pjw s VAL 79 CO 0.06 0.00 -0.07 -0.22 -0.31 0.00 0.00 175.10 174.55 1pjw s LEU 80 N -6.22 2.14 0.35 1.32 0.20 -1.26 -0.38 118.68 114.83 1pjw s LEU 80 Ca 0.71 -0.34 0.04 0.00 0.69 0.00 0.00 54.13 55.23 1pjw s LEU 80 Cb -0.08 -0.27 -0.03 0.00 -0.43 0.00 0.00 46.19 45.38 1pjw s LEU 80 CO 0.54 -0.05 0.14 0.54 -0.29 0.00 0.00 176.35 177.22 1pjw s VAL 81 N -0.76 0.54 0.01 1.68 0.11 -0.13 -4.96 120.40 116.88 1pjw s VAL 81 Ca -0.03 -2.00 -0.00 0.00 -2.93 0.00 0.00 61.98 57.01 1pjw s VAL 81 Cb -0.06 -2.47 -0.01 0.00 -1.53 0.00 0.00 36.38 32.31 1pjw s VAL 81 CO 0.00 0.00 -0.00 -1.61 -3.33 0.00 0.00 175.10 170.16 1pjw s GLU 82 N -3.76 0.16 -0.27 1.54 2.02 -1.26 -2.37 118.70 114.76 1pjw s GLU 82 Ca 0.31 -0.28 -0.22 0.00 0.02 0.00 0.00 54.97 54.79 1pjw s GLU 82 Cb 0.04 0.06 0.07 0.00 0.10 0.00 0.00 34.13 34.41 1pjw s GLU 82 CO 0.16 -0.03 0.72 0.00 0.02 0.00 0.00 175.26 176.14 1pjw s MET 83 N -0.71 0.79 -0.96 1.61 0.23 -0.50 -0.41 119.30 119.34 1pjw s MET 83 Ca -0.08 1.06 -0.02 0.00 -1.03 0.00 0.00 55.69 55.62 1pjw s MET 83 Cb -0.05 0.32 0.27 0.00 -1.53 0.00 0.00 34.83 33.84 1pjw s MET 83 CO -0.00 -0.12 1.13 -0.85 -2.03 0.00 0.00 175.02 173.15 1pjw n GLU 84 N 3.22 3.55 -1.35 3.16 0.28 0.10 -2.00 120.64 127.61 1pjw n GLU 84 Ca -0.16 -4.55 -0.29 0.00 -0.16 0.00 0.00 57.16 52.01 1pjw n GLU 84 Cb 0.56 -2.45 0.16 0.00 1.43 0.00 0.00 31.44 31.14 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 -2.18 0.75 0.23 3.44 0.04 -1.26 -4.17 135.00 131.85 1pjw s PRO 85 Ca 0.32 0.39 -0.30 0.00 0.04 0.00 0.00 61.00 61.45 1pjw s PRO 85 Cb 0.02 -1.78 -0.09 0.00 0.04 0.00 0.00 34.50 32.68 1pjw s PRO 85 CO 0.00 -2.49 1.19 -1.25 0.04 0.00 0.00 177.00 174.50 1pjw s PRO 86 N -5.12 4.51 -0.53 0.56 0.04 -1.26 -4.88 135.00 128.31 1pjw s PRO 86 Ca 0.65 1.91 -0.29 0.00 0.04 0.00 0.00 61.00 63.30 1pjw s PRO 86 Cb -0.17 -3.20 -0.11 0.00 0.04 0.00 0.00 34.50 31.06 1pjw s PRO 86 CO 0.55 -0.03 2.40 1.97 0.04 0.00 0.00 177.00 181.93 1pjw n PHE 87 N 1.95 1.35 -2.11 0.56 1.16 -1.26 -4.66 117.46 114.45 1pjw n PHE 87 Ca 0.02 0.18 0.00 0.00 -1.87 0.00 0.00 57.45 55.79 1pjw n PHE 87 Cb 0.44 -2.57 0.00 0.00 -1.61 0.00 0.00 39.48 35.74 1pjw n PHE 87 CO 0.00 0.00 0.00 0.41 -1.87 0.00 0.00 176.76 175.30 1pjw n GLY 88 N 6.22 -1.17 3.77 4.97 0.00 -1.26 -5.11 105.19 112.60 1pjw n GLY 88 Ca 0.43 -1.42 -0.38 0.00 0.00 0.00 0.00 46.02 44.66 1pjw n GLY 88 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1pjw s ASP 89 N -2.78 6.24 -0.04 1.61 -4.77 -1.26 -4.92 116.67 110.75 1pjw s ASP 89 Ca 0.00 2.36 -0.04 0.00 -3.30 0.00 0.00 52.55 51.57 1pjw s ASP 89 Cb 0.00 -2.61 0.01 0.00 -1.09 0.00 0.00 42.92 39.23 1pjw s ASP 89 CO 0.00 -0.87 0.11 -0.94 0.70 0.00 0.00 175.17 174.16 1pjw s SER 90 N -1.24 -0.09 -0.27 2.11 1.04 -0.85 -0.51 113.70 113.88 1pjw s SER 90 Ca 0.62 0.17 -0.14 0.00 0.48 0.00 0.00 55.95 57.08 1pjw s SER 90 Cb -0.30 0.22 -0.04 0.00 0.10 0.00 0.00 66.02 65.99 1pjw s SER 90 CO 0.37 -0.06 0.31 -0.31 0.98 0.00 0.00 173.24 174.53 1pjw s TYR 91 N -0.07 3.24 -0.11 5.02 1.51 0.82 -1.05 117.35 126.71 1pjw s TYR 91 Ca -0.01 0.31 0.01 0.00 -1.01 0.00 0.00 57.07 56.37 1pjw s TYR 91 Cb -0.01 -2.51 -0.02 0.00 -0.11 0.00 0.00 41.96 39.31 1pjw s TYR 91 CO 0.00 -0.21 -0.15 -1.50 -1.11 0.00 0.00 175.55 172.58 1pjw s ILE 92 N 1.97 2.91 -0.17 2.71 2.07 -0.91 -1.91 121.20 127.86 1pjw s ILE 92 Ca 0.12 -0.73 0.01 0.00 -1.41 0.00 0.00 60.65 58.65 1pjw s ILE 92 Cb -0.16 -2.19 0.02 0.00 0.13 0.00 0.00 42.46 40.26 1pjw s ILE 92 CO 0.10 0.54 -0.19 -0.69 -1.91 0.00 0.00 174.94 172.79 1pjw s VAL 93 N 0.12 1.98 -0.46 4.00 1.01 -0.96 -0.20 120.40 125.89 1pjw s VAL 93 Ca -0.07 -0.90 -0.07 0.00 0.00 0.00 0.00 61.98 60.94 1pjw s VAL 93 Cb -0.15 -1.79 0.12 0.00 0.00 0.00 0.00 36.38 34.56 1pjw s VAL 93 CO 0.05 0.53 0.31 -0.69 0.00 0.00 0.00 175.10 175.29 1pjw s VAL 94 N 1.25 3.90 0.13 2.92 1.01 -0.67 -1.32 120.40 127.62 1pjw s VAL 94 Ca 0.03 -1.92 -0.16 0.00 0.00 0.00 0.00 61.98 59.93 1pjw s VAL 94 Cb -0.13 -3.60 0.03 0.00 0.00 0.00 0.00 36.38 32.68 1pjw s VAL 94 CO -0.11 -0.75 0.41 -0.83 0.00 0.00 0.00 175.10 173.81 1pjw s GLY 95 N 2.34 -0.24 -0.06 4.51 0.00 -0.84 -2.15 107.32 110.87 1pjw s GLY 95 Ca 0.07 -0.08 -0.01 0.00 0.00 0.00 0.00 44.72 44.70 1pjw s GLY 95 CO -0.02 -0.32 -0.06 -0.13 0.00 0.00 0.00 173.10 172.57 1pjw n MET 96 N -0.23 0.14 0.00 2.90 1.56 -1.25 -4.39 117.12 115.85 1pjw n MET 96 Ca -0.15 0.04 0.00 0.00 -0.27 0.00 0.00 57.70 57.32 1pjw n MET 96 Cb 0.64 -0.95 0.00 0.00 2.15 0.00 0.00 33.22 35.06 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 2.95 1.30 0.11 -5.12 0.00 -1.26 -5.01 105.19 98.17 1pjw n GLY 97 Ca -0.11 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.76 1pjw n GLY 97 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1pjw h ASP 98 N 0.00 0.25 -3.30 1.61 5.19 -2.03 -3.44 116.42 114.70 1pjw h ASP 98 Ca 0.00 -0.48 -0.57 0.00 -0.62 0.00 0.00 57.03 55.36 1pjw h ASP 98 Cb 0.00 -0.08 -0.06 0.00 0.18 0.00 0.00 39.33 39.37 1pjw h ASP 98 CO 0.00 1.42 0.86 -0.54 -3.12 0.00 0.00 179.24 177.87 1pjw s LYS 99 N -2.59 4.04 0.02 3.56 -0.14 -1.26 -5.01 119.74 118.37 1pjw s LYS 99 Ca -0.12 1.08 0.00 0.00 -1.36 0.00 0.00 55.97 55.58 1pjw s LYS 99 Cb 0.07 -3.76 -0.02 0.00 -1.68 0.00 0.00 37.83 32.44 1pjw s LYS 99 CO 0.81 -0.94 -0.03 1.14 -0.76 0.00 0.00 175.35 175.57 1pjw s GLN 100 N 3.73 0.33 -0.36 1.68 1.03 -1.26 -3.92 119.66 120.89 1pjw s GLN 100 Ca 0.47 -0.63 -0.05 0.00 0.04 0.00 0.00 55.36 55.19 1pjw s GLN 100 Cb -0.13 0.09 0.07 0.00 0.03 0.00 0.00 33.01 33.07 1pjw s GLN 100 CO 0.17 -0.05 0.13 0.42 -2.54 0.00 0.00 175.29 173.42 1pjw s ILE 101 N -1.51 3.52 -0.15 3.63 1.09 -0.92 -4.92 121.20 121.95 1pjw s ILE 101 Ca -0.15 -1.48 -0.15 0.00 -1.10 0.00 0.00 60.65 57.77 1pjw s ILE 101 Cb -0.10 -3.13 -0.05 0.00 -1.06 0.00 0.00 42.46 38.12 1pjw s ILE 101 CO -0.01 -0.34 0.33 0.54 -0.10 0.00 0.00 174.94 175.35 1pjw s ASN 102 N 1.60 6.48 0.28 3.58 2.20 -1.26 -1.66 114.94 126.16 1pjw s ASN 102 Ca 0.01 0.57 0.10 0.00 -0.94 0.00 0.00 52.86 52.60 1pjw s ASN 102 Cb -0.21 -2.20 -0.05 0.00 -2.00 0.00 0.00 41.25 36.79 1pjw s ASN 102 CO -0.00 0.08 -0.05 -1.00 -2.94 0.00 0.00 177.10 173.19 1pjw s HIS 103 N 0.49 2.56 -0.57 1.54 3.76 0.72 -4.96 115.29 118.82 1pjw s HIS 103 Ca 0.18 -0.29 0.04 0.00 -0.15 0.00 0.00 55.06 54.85 1pjw s HIS 103 Cb -0.13 -1.19 0.14 0.00 1.11 0.00 0.00 32.58 32.51 1pjw s HIS 103 CO 0.05 0.62 0.33 -3.38 -0.85 0.00 0.00 174.74 171.52 1pjw s HIS 104 N -2.41 3.12 -0.71 1.40 -3.43 -1.26 -2.15 115.29 109.84 1pjw s HIS 104 Ca 0.32 -3.13 -0.25 0.00 -0.80 0.00 0.00 55.06 51.20 1pjw s HIS 104 Cb -0.05 -2.63 -0.13 0.00 -1.43 0.00 0.00 32.58 28.33 1pjw s HIS 104 CO 0.18 -0.69 2.41 1.87 -2.00 0.00 0.00 174.74 176.52 1pjw n TRP 105 N 2.79 1.16 -4.08 0.38 -0.00 -0.21 -4.88 117.44 112.60 1pjw n TRP 105 Ca 0.11 0.04 -0.16 0.00 -0.00 0.00 0.00 57.50 57.48 1pjw n TRP 105 Cb 0.34 -2.49 -0.15 0.00 -0.00 0.00 0.00 31.31 29.00 1pjw n TRP 105 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 177.69 176.11 1pjw s HIS 106 N 12.95 0.42 -1.04 5.87 2.46 -1.26 -2.00 115.29 132.70 1pjw s HIS 106 Ca 0.99 -0.07 0.16 0.00 0.47 0.00 0.00 55.06 56.60 1pjw s HIS 106 Cb -0.23 -0.35 -0.11 0.00 -0.13 0.00 0.00 32.58 31.76 1pjw s HIS 106 CO 0.18 -0.06 0.75 1.63 -2.47 0.00 0.00 174.74 174.77 1pjw n LYS 107 N 3.41 1.72 -3.58 2.88 5.02 -1.26 -4.91 118.16 121.44 1pjw n LYS 107 Ca -0.18 -0.31 -0.09 0.00 -2.02 0.00 0.00 58.31 55.72 1pjw n LYS 107 Cb 0.55 -1.26 -0.09 0.00 -0.02 0.00 0.00 35.03 34.21 1pjw n LYS 107 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1pjw s ALA 108 N -2.29 -1.13 -0.05 7.82 0.00 -1.26 -5.15 121.76 119.69 1pjw s ALA 108 Ca 0.09 1.35 -0.09 0.00 0.00 0.00 0.00 51.96 53.31 1pjw s ALA 108 Cb 0.13 -1.41 0.02 0.00 0.00 0.00 0.00 23.12 21.86 1pjw s ALA 108 CO 0.57 -0.88 0.22 0.20 0.00 0.00 0.00 175.76 175.87 1pjw s GLY 109 N 2.59 -0.10 0.29 0.00 0.00 -1.26 -5.13 107.32 103.71 1pjw s GLY 109 Ca 0.02 0.36 -0.18 0.00 0.00 0.00 0.00 44.72 44.92 1pjw s GLY 109 CO -0.13 0.24 0.92 -1.26 0.00 0.00 0.00 173.10 172.86 1pjw n SER 110 N 2.20 -2.02 0.00 1.64 2.88 -1.26 -5.26 113.62 111.80 1pjw n SER 110 Ca -0.17 -2.25 0.00 0.00 -1.33 0.00 0.00 58.87 55.12 1pjw n SER 110 Cb 0.57 3.33 0.00 0.00 -0.75 0.00 0.00 64.21 67.37 1pjw n SER 110 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16