#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wsj s LEU 2 N 0.00 3.21 0.25 -0.89 1.02 -1.26 -5.04 118.68 115.97 1wsj s LEU 2 Ca 0.00 1.04 -0.30 0.00 0.02 0.00 0.00 54.13 54.90 1wsj s LEU 2 Cb 0.00 -3.94 -0.09 0.00 0.02 0.00 0.00 46.19 42.18 1wsj s LEU 2 CO 0.00 -1.01 1.00 -0.54 0.02 0.00 0.00 176.35 175.82 1wsj s LYS 3 N -5.10 4.77 -0.30 1.70 1.02 -1.26 -4.85 119.74 115.73 1wsj s LYS 3 Ca 0.54 1.60 -0.04 0.00 0.02 0.00 0.00 55.97 58.10 1wsj s LYS 3 Cb -0.11 -3.25 0.03 0.00 -0.52 0.00 0.00 37.83 33.98 1wsj s LYS 3 CO 0.49 0.39 0.03 -1.14 -0.92 0.00 0.00 175.35 174.20 1wsj s GLN 4 N -1.22 2.73 -0.04 1.68 0.74 -1.26 -0.76 119.66 121.53 1wsj s GLN 4 Ca 0.43 -1.08 0.03 0.00 0.05 0.00 0.00 55.36 54.78 1wsj s GLN 4 Cb -0.28 -3.24 -0.03 0.00 1.10 0.00 0.00 33.01 30.56 1wsj s GLN 4 CO 0.35 -0.53 -0.10 0.08 -0.55 0.00 0.00 175.29 174.54 1wsj s VAL 5 N 1.36 3.45 -0.09 1.34 1.01 -0.11 -4.79 120.40 122.58 1wsj s VAL 5 Ca -0.01 -0.67 -0.16 0.00 0.00 0.00 0.00 61.98 61.14 1wsj s VAL 5 Cb -0.18 -2.42 -0.05 0.00 0.00 0.00 0.00 36.38 33.73 1wsj s VAL 5 CO -0.00 0.52 0.40 -1.61 0.00 0.00 0.00 175.10 174.42 1wsj s GLU 6 N -0.99 4.18 -0.06 2.72 2.02 -0.25 -1.47 118.70 124.85 1wsj s GLU 6 Ca 0.14 0.34 0.02 0.00 0.02 0.00 0.00 54.97 55.49 1wsj s GLU 6 Cb -0.11 -3.37 0.01 0.00 0.10 0.00 0.00 34.13 30.77 1wsj s GLU 6 CO 0.03 0.35 -0.12 0.42 0.02 0.00 0.00 175.26 175.96 1wsj s ILE 7 N 0.05 1.10 -0.07 -1.63 1.01 0.10 -0.62 121.20 121.14 1wsj s ILE 7 Ca 0.23 -0.48 0.05 0.00 0.00 0.00 0.00 60.65 60.45 1wsj s ILE 7 Cb -0.15 -0.99 -0.00 0.00 0.01 0.00 0.00 42.46 41.32 1wsj s ILE 7 CO 0.09 0.34 -0.23 -0.36 0.00 0.00 0.00 174.94 174.79 1wsj s PHE 8 N 0.53 2.28 0.06 3.97 0.08 0.03 0.64 117.98 125.56 1wsj s PHE 8 Ca -0.12 -0.76 0.00 0.00 0.12 0.00 0.00 56.93 56.17 1wsj s PHE 8 Cb -0.14 -1.52 -0.04 0.00 -0.57 0.00 0.00 43.02 40.75 1wsj s PHE 8 CO 0.03 -0.27 -0.04 0.95 -0.10 0.00 0.00 175.22 175.79 1wsj s THR 9 N 0.06 0.35 -0.14 0.64 -4.23 -0.96 -0.61 115.64 110.75 1wsj s THR 9 Ca -0.09 -1.67 -0.30 0.00 -1.18 0.00 0.00 61.69 58.45 1wsj s THR 9 Cb -0.15 -1.32 0.13 0.00 1.34 0.00 0.00 72.50 72.49 1wsj s THR 9 CO 0.05 -0.86 1.01 -0.62 -0.54 0.00 0.00 174.62 173.66 1wsj s ASP 10 N -2.66 -0.34 0.22 3.99 3.68 -0.71 -4.49 116.67 116.37 1wsj s ASP 10 Ca 0.04 0.28 0.05 0.00 2.13 0.00 0.00 52.55 55.05 1wsj s ASP 10 Cb 0.04 0.30 -0.05 0.00 -1.45 0.00 0.00 42.92 41.75 1wsj s ASP 10 CO -0.07 -0.38 -0.06 -0.83 0.13 0.00 0.00 175.17 173.97 1wsj s GLY 11 N -1.45 1.52 -0.00 2.66 0.00 -1.26 -1.10 107.32 107.70 1wsj s GLY 11 Ca 0.01 -1.74 -0.23 0.00 0.00 0.00 0.00 44.72 42.76 1wsj s GLY 11 CO -0.01 -1.72 0.50 -0.45 0.00 0.00 0.00 173.10 171.42 1wsj s SER 12 N -3.32 -0.42 -0.09 1.64 0.15 -0.35 -4.77 113.70 106.53 1wsj s SER 12 Ca 0.26 0.32 -0.07 0.00 0.70 0.00 0.00 55.95 57.16 1wsj s SER 12 Cb 0.03 0.45 0.03 0.00 -1.71 0.00 0.00 66.02 64.82 1wsj s SER 12 CO 0.08 -0.60 0.22 0.00 1.20 0.00 0.00 173.24 174.14 1wsj n LEU 14 N 3.41 1.70 0.00 0.00 4.77 0.67 -4.88 117.00 122.67 1wsj n LEU 14 Ca -0.17 -0.86 0.00 0.00 -0.03 0.00 0.00 56.01 54.95 1wsj n LEU 14 Cb 0.56 -0.53 0.00 0.00 -2.33 0.00 0.00 43.42 41.13 1wsj n LEU 14 CO 0.18 0.31 0.00 0.61 -1.33 0.00 0.00 177.39 177.15 1wsj n GLY 15 N 0.09 -1.06 2.81 -0.72 0.00 -1.26 -4.77 105.19 100.27 1wsj n GLY 15 Ca 0.04 -0.93 -0.09 0.00 0.00 0.00 0.00 46.02 45.04 1wsj n GLY 15 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1wsj s ASN 16 N -4.00 -0.42 1.03 1.61 2.47 -1.26 -4.13 114.94 110.24 1wsj s ASN 16 Ca 0.00 -1.69 -0.09 0.00 0.42 0.00 0.00 52.86 51.50 1wsj s ASN 16 Cb 0.00 1.24 0.13 0.00 -1.45 0.00 0.00 41.25 41.16 1wsj s ASN 16 CO 0.00 -0.14 0.64 -0.81 -3.72 0.00 0.00 177.10 173.07 1wsj n PRO 17 N 3.56 -1.06 0.00 0.43 -0.04 -1.26 -5.12 135.00 131.51 1wsj n PRO 17 Ca 0.17 -1.00 0.00 0.00 -0.04 0.00 0.00 63.50 62.63 1wsj n PRO 17 Cb 0.52 -0.73 0.00 0.00 -0.04 0.00 0.00 33.50 33.25 1wsj n PRO 17 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1wsj n GLY 18 N 0.10 1.21 3.74 0.55 0.00 -0.53 -4.92 105.19 105.33 1wsj n GLY 18 Ca 0.08 -1.04 -0.42 0.00 0.00 0.00 0.00 46.02 44.64 1wsj n GLY 18 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1wsj s PRO 19 N -2.00 4.21 0.33 1.61 0.02 -1.11 -1.14 135.00 136.91 1wsj s PRO 19 Ca 0.00 2.41 0.07 0.00 0.02 0.00 0.00 61.00 63.49 1wsj s PRO 19 Cb 0.00 -3.09 -0.03 0.00 0.02 0.00 0.00 34.50 31.40 1wsj s PRO 19 CO 0.00 -0.53 0.28 0.20 -0.33 0.00 0.00 177.00 176.62 1wsj s GLY 20 N 0.57 2.30 0.19 0.52 0.00 -0.49 -0.24 107.32 110.17 1wsj s GLY 20 Ca 0.63 -2.06 -0.24 0.00 0.00 0.00 0.00 44.72 43.05 1wsj s GLY 20 CO 0.42 -1.46 0.90 -0.32 0.00 0.00 0.00 173.10 172.64 1wsj s GLY 21 N -3.36 -0.17 0.12 0.20 0.00 0.31 0.18 107.32 104.60 1wsj s GLY 21 Ca 0.41 -0.02 0.04 0.00 0.00 0.00 0.00 44.72 45.15 1wsj s GLY 21 CO 0.27 0.06 -0.11 -2.52 0.00 0.00 0.00 173.10 170.81 1wsj s TYR 22 N -3.37 1.21 -0.01 1.90 -0.85 -0.80 -1.21 117.35 114.21 1wsj s TYR 22 Ca 0.12 -0.69 0.00 0.00 -0.52 0.00 0.00 57.07 55.99 1wsj s TYR 22 Cb -0.03 -0.63 0.01 0.00 0.38 0.00 0.00 41.96 41.69 1wsj s TYR 22 CO 0.04 0.06 -0.00 0.20 -1.52 0.00 0.00 175.55 174.32 1wsj s GLY 23 N -2.79 0.12 -0.04 5.49 0.00 -0.26 -2.90 107.32 106.95 1wsj s GLY 23 Ca 0.11 0.07 -0.06 0.00 0.00 0.00 0.00 44.72 44.84 1wsj s GLY 23 CO 0.01 0.26 0.16 0.00 0.00 0.00 0.00 173.10 173.52 1wsj s ALA 24 N 0.45 -0.38 -0.06 3.20 0.00 0.31 -1.74 121.76 123.53 1wsj s ALA 24 Ca -0.04 0.22 0.02 0.00 0.00 0.00 0.00 51.96 52.16 1wsj s ALA 24 Cb -0.06 -0.12 0.01 0.00 0.00 0.00 0.00 23.12 22.95 1wsj s ALA 24 CO -0.01 -0.13 -0.12 0.42 0.00 0.00 0.00 175.76 175.91 1wsj s ILE 25 N -0.52 1.14 -0.13 0.00 1.01 0.22 -0.94 121.20 121.97 1wsj s ILE 25 Ca -0.06 -0.49 0.01 0.00 0.00 0.00 0.00 60.65 60.11 1wsj s ILE 25 Cb -0.04 -1.04 -0.01 0.00 0.01 0.00 0.00 42.46 41.39 1wsj s ILE 25 CO 0.01 0.35 -0.15 -0.76 0.00 0.00 0.00 174.94 174.39 1wsj s LEU 26 N 0.60 2.55 -0.06 2.97 1.02 -0.32 -0.79 118.68 124.64 1wsj s LEU 26 Ca -0.13 -0.41 0.04 0.00 0.02 0.00 0.00 54.13 53.65 1wsj s LEU 26 Cb -0.15 -1.57 0.00 0.00 0.02 0.00 0.00 46.19 44.49 1wsj s LEU 26 CO 0.04 0.14 -0.18 -0.13 0.02 0.00 0.00 176.35 176.24 1wsj s ARG 27 N 0.49 2.11 -0.08 1.70 0.52 0.21 -0.67 118.95 123.22 1wsj s ARG 27 Ca -0.11 -0.64 -0.03 0.00 -0.52 0.00 0.00 55.73 54.44 1wsj s ARG 27 Cb -0.16 -1.73 0.04 0.00 0.52 0.00 0.00 34.95 33.63 1wsj s ARG 27 CO 0.05 0.18 0.16 -0.47 0.02 0.00 0.00 175.30 175.23 1wsj s TYR 28 N 0.27 -0.19 0.00 -0.53 6.14 -0.85 -1.09 117.35 121.11 1wsj s TYR 28 Ca -0.10 0.58 0.00 0.00 0.64 0.00 0.00 57.07 58.18 1wsj s TYR 28 Cb -0.14 -0.17 0.00 0.00 0.42 0.00 0.00 41.96 42.07 1wsj s TYR 28 CO 0.04 -0.23 0.00 0.54 0.64 0.00 0.00 175.55 176.55 1wsj n ARG 29 N 4.81 0.00 -0.17 4.97 5.12 -1.26 -0.30 116.66 129.83 1wsj n ARG 29 Ca -0.15 0.00 0.06 0.00 -1.93 0.00 0.00 57.85 55.83 1wsj n ARG 29 Cb 0.51 0.00 0.15 0.00 -1.16 0.00 0.00 32.46 31.95 1wsj n ARG 29 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wsj n GLY 30 N 0.00 2.58 3.86 -0.13 0.00 -1.26 -5.00 105.19 105.24 1wsj n GLY 30 Ca 0.00 -0.37 -0.31 0.00 0.00 0.00 0.00 46.02 45.33 1wsj n GLY 30 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1wsj s ARG 31 N -1.00 3.89 -0.19 1.61 3.00 0.59 -5.08 118.95 121.77 1wsj s ARG 31 Ca 0.23 0.70 -0.06 0.00 -1.00 0.00 0.00 55.73 55.59 1wsj s ARG 31 Cb 0.12 -2.30 0.09 0.00 0.00 0.00 0.00 34.95 32.86 1wsj s ARG 31 CO 0.16 -0.09 0.37 -2.00 0.00 0.00 0.00 175.30 173.73 1wsj s GLU 32 N -3.79 0.28 -0.04 5.12 2.12 -1.26 -2.00 118.70 119.13 1wsj s GLU 32 Ca 0.55 0.88 -0.00 0.00 0.36 0.00 0.00 54.97 56.75 1wsj s GLU 32 Cb -0.10 0.09 -0.03 0.00 0.26 0.00 0.00 34.13 34.35 1wsj s GLU 32 CO 0.29 -0.32 0.01 0.15 -0.54 0.00 0.00 175.26 174.84 1wsj s LYS 33 N 2.55 2.89 -0.01 4.30 1.02 0.15 -4.96 119.74 125.68 1wsj s LYS 33 Ca 0.01 -0.51 0.08 0.00 0.02 0.00 0.00 55.97 55.57 1wsj s LYS 33 Cb -0.13 -2.74 -0.02 0.00 -0.52 0.00 0.00 37.83 34.43 1wsj s LYS 33 CO -0.12 0.66 -0.26 0.99 -0.92 0.00 0.00 175.35 175.70 1wsj s THR 34 N -1.00 2.07 -0.03 2.17 2.01 -1.26 -1.18 115.64 118.42 1wsj s THR 34 Ca 0.17 -1.15 0.03 0.00 0.31 0.00 0.00 61.69 61.06 1wsj s THR 34 Cb -0.11 -1.72 -0.00 0.00 0.01 0.00 0.00 72.50 70.67 1wsj s THR 34 CO 0.07 0.55 -0.12 -0.36 -0.69 0.00 0.00 174.62 174.07 1wsj s PHE 35 N -0.64 1.20 -0.22 4.92 0.08 -0.12 -5.00 117.98 118.21 1wsj s PHE 35 Ca 0.10 -0.30 -0.27 0.00 0.12 0.00 0.00 56.93 56.59 1wsj s PHE 35 Cb -0.10 -0.82 0.08 0.00 -0.57 0.00 0.00 43.02 41.61 1wsj s PHE 35 CO -0.01 -0.10 0.78 0.45 -0.10 0.00 0.00 175.22 176.25 1wsj s SER 36 N 0.04 -0.65 -0.21 1.36 0.15 -1.26 -0.53 113.70 112.59 1wsj s SER 36 Ca -0.01 1.12 -0.27 0.00 0.70 0.00 0.00 55.95 57.49 1wsj s SER 36 Cb -0.08 1.09 0.09 0.00 -1.71 0.00 0.00 66.02 65.40 1wsj s SER 36 CO 0.01 -0.32 0.80 0.00 1.20 0.00 0.00 173.24 174.93 1wsj s ALA 37 N -0.08 -1.83 0.08 5.45 0.00 -1.14 -5.00 121.76 119.24 1wsj s ALA 37 Ca -0.02 1.79 0.06 0.00 0.00 0.00 0.00 51.96 53.79 1wsj s ALA 37 Cb -0.04 -0.91 -0.04 0.00 0.00 0.00 0.00 23.12 22.13 1wsj s ALA 37 CO 0.02 -0.32 -0.08 0.20 0.00 0.00 0.00 175.76 175.57 1wsj s GLY 38 N -0.15 1.80 -0.03 0.00 0.00 -1.26 -1.91 107.32 105.76 1wsj s GLY 38 Ca -0.02 -1.19 0.06 0.00 0.00 0.00 0.00 44.72 43.58 1wsj s GLY 38 CO 0.02 -1.14 -0.22 -0.19 0.00 0.00 0.00 173.10 171.56 1wsj s TYR 39 N -1.18 2.06 0.22 1.90 1.51 0.13 -1.37 117.35 120.62 1wsj s TYR 39 Ca 0.21 -0.47 -0.08 0.00 -1.01 0.00 0.00 57.07 55.72 1wsj s TYR 39 Cb -0.11 -1.34 0.25 0.00 -0.11 0.00 0.00 41.96 40.65 1wsj s TYR 39 CO 0.13 -0.09 1.85 1.79 -1.11 0.00 0.00 175.55 178.12 1wsj h THR 40 N 4.77 1.09 -3.00 -0.71 1.35 -1.57 -1.30 112.91 113.54 1wsj h THR 40 Ca -0.38 -0.32 -0.48 0.00 -0.55 0.00 0.00 66.41 64.68 1wsj h THR 40 Cb 1.15 0.07 -0.41 0.00 -1.73 0.00 0.00 68.15 67.23 1wsj h THR 40 CO 0.47 0.17 -0.76 -0.60 -0.25 0.00 0.00 175.52 174.56 1wsj s ARG 41 N -6.10 0.12 0.00 4.72 3.52 -1.26 -2.75 118.95 117.21 1wsj s ARG 41 Ca -0.13 -0.21 0.00 0.00 -0.13 0.00 0.00 55.73 55.26 1wsj s ARG 41 Cb 0.17 -1.69 0.00 0.00 -1.56 0.00 0.00 34.95 31.87 1wsj s ARG 41 CO 0.78 -0.75 0.00 -2.37 -0.81 0.00 0.00 175.30 172.15 1wsj n THR 42 N 5.26 0.00 -4.19 4.11 5.66 -0.29 -4.41 114.28 120.41 1wsj n THR 42 Ca -0.07 0.00 -0.12 0.00 -3.05 0.00 0.00 64.05 60.81 1wsj n THR 42 Cb 0.47 0.00 -0.10 0.00 -1.55 0.00 0.00 70.33 69.15 1wsj n THR 42 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 1wsj s THR 43 N -2.18 0.83 0.20 1.09 -4.23 -1.26 -1.45 115.64 108.64 1wsj s THR 43 Ca 0.00 -1.94 -0.10 0.00 -1.18 0.00 0.00 61.69 58.47 1wsj s THR 43 Cb 0.00 -1.69 0.13 0.00 1.34 0.00 0.00 72.50 72.28 1wsj s THR 43 CO 0.00 -0.81 1.79 -1.13 -0.54 0.00 0.00 174.62 173.93 1wsj h ASN 44 N 2.98 0.45 -0.76 3.99 -1.24 -1.87 -2.07 115.58 117.06 1wsj h ASN 44 Ca -0.36 0.04 -0.05 0.00 0.71 0.00 0.00 56.30 56.64 1wsj h ASN 44 Cb 1.17 -0.05 -0.03 0.00 0.73 0.00 0.00 38.32 40.14 1wsj h ASN 44 CO 0.63 0.29 0.27 0.78 -1.29 0.00 0.00 177.43 178.12 1wsj h ASN 45 N 0.59 1.08 0.13 1.15 -0.26 -1.96 -1.28 115.58 115.03 1wsj h ASN 45 Ca 0.28 -0.19 -0.10 0.00 -0.56 0.00 0.00 56.30 55.73 1wsj h ASN 45 Cb 0.21 -0.28 -0.01 0.00 -1.06 0.00 0.00 38.32 37.17 1wsj h ASN 45 CO -0.20 0.98 -0.34 0.03 -1.06 0.00 0.00 177.43 176.85 1wsj h ARG 46 N 1.12 0.30 -0.07 0.81 3.08 -1.89 -2.28 114.38 115.45 1wsj h ARG 46 Ca 0.25 -0.13 -0.17 0.00 0.07 0.00 0.00 59.98 60.01 1wsj h ARG 46 Cb 0.26 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.29 1wsj h ARG 46 CO -0.01 0.61 -0.69 0.52 -1.07 0.00 0.00 179.97 179.33 1wsj h MET 47 N 0.26 0.32 -0.45 0.04 2.86 -1.02 0.15 114.93 117.08 1wsj h MET 47 Ca 0.03 -0.25 -0.09 0.00 -2.06 0.00 0.00 59.70 57.33 1wsj h MET 47 Cb 0.73 0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.42 1wsj h MET 47 CO 0.06 0.89 -0.09 0.93 1.06 0.00 0.00 176.91 179.75 1wsj h GLU 48 N 0.22 0.81 -0.07 1.72 5.08 -0.94 -1.70 114.58 119.70 1wsj h GLU 48 Ca -0.02 -0.26 -0.06 0.00 -1.00 0.00 0.00 59.36 58.02 1wsj h GLU 48 Cb 1.24 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.42 1wsj h GLU 48 CO 0.11 0.87 -0.17 -0.07 -1.00 0.00 0.00 179.01 178.75 1wsj h LEU 49 N 0.73 0.28 -1.17 1.33 3.38 -1.28 -3.13 115.31 115.46 1wsj h LEU 49 Ca 0.13 -0.59 0.09 0.00 0.09 0.00 0.00 57.88 57.60 1wsj h LEU 49 Cb 0.57 -0.08 -0.07 0.00 0.09 0.00 0.00 40.66 41.18 1wsj h LEU 49 CO 0.04 0.81 0.59 -0.03 0.09 0.00 0.00 178.44 179.93 1wsj h MET 50 N -0.25 0.90 -0.28 1.13 4.05 -0.59 0.15 114.93 120.05 1wsj h MET 50 Ca -0.00 -0.05 -0.00 0.00 -0.28 0.00 0.00 59.70 59.36 1wsj h MET 50 Cb 0.78 -0.20 -0.01 0.00 -0.80 0.00 0.00 31.60 31.36 1wsj h MET 50 CO 0.04 0.60 0.16 0.00 0.23 0.00 0.00 176.91 177.94 1wsj h ALA 51 N 1.54 0.35 -0.35 0.39 0.00 -1.32 0.20 119.26 120.07 1wsj h ALA 51 Ca 0.42 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 55.22 1wsj h ALA 51 Cb 0.37 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1wsj h ALA 51 CO -0.18 -0.14 -0.01 0.00 0.00 0.00 0.00 179.25 178.92 1wsj h ALA 52 N 1.05 0.48 -0.07 0.00 0.00 -1.31 -2.05 119.26 117.36 1wsj h ALA 52 Ca 0.10 -0.25 0.02 0.00 0.00 0.00 0.00 54.91 54.78 1wsj h ALA 52 Cb 0.02 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 1wsj h ALA 52 CO -0.02 0.25 -0.07 0.82 0.00 0.00 0.00 179.25 180.23 1wsj h ILE 53 N 0.44 0.80 -0.55 0.00 2.04 -0.42 -1.52 117.51 118.31 1wsj h ILE 53 Ca 0.10 0.00 -0.04 0.00 1.00 0.00 0.00 64.86 65.91 1wsj h ILE 53 Cb 0.47 0.80 -0.02 0.00 -0.74 0.00 0.00 36.82 37.33 1wsj h ILE 53 CO 0.02 0.00 0.17 0.58 0.00 0.00 0.00 178.15 178.92 1wsj h VAL 54 N -0.09 1.24 -0.25 1.67 2.07 -0.59 -0.53 116.25 119.76 1wsj h VAL 54 Ca 0.05 -0.80 0.00 0.00 0.82 0.00 0.00 66.70 66.77 1wsj h VAL 54 Cb 0.16 0.72 -0.01 0.00 -1.52 0.00 0.00 31.29 30.64 1wsj h VAL 54 CO -0.12 0.30 0.16 0.00 0.02 0.00 0.00 177.57 177.93 1wsj h ALA 55 N 1.03 0.32 -0.38 1.67 0.00 -1.19 -1.72 119.26 118.99 1wsj h ALA 55 Ca 0.18 -0.03 -0.15 0.00 0.00 0.00 0.00 54.91 54.91 1wsj h ALA 55 Cb 0.29 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1wsj h ALA 55 CO -0.00 -0.20 -0.35 -0.07 0.00 0.00 0.00 179.25 178.63 1wsj h LEU 56 N 0.33 0.92 -0.96 0.00 3.38 -1.20 -2.70 115.31 115.08 1wsj h LEU 56 Ca 0.09 -0.40 0.00 0.00 0.09 0.00 0.00 57.88 57.66 1wsj h LEU 56 Cb -0.02 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.47 1wsj h LEU 56 CO -0.02 1.17 0.00 -0.33 0.09 0.00 0.00 178.44 179.35 1wsj h GLU 57 N 0.72 0.00 0.00 1.13 5.08 -0.93 -2.32 114.58 118.26 1wsj h GLU 57 Ca 0.07 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.43 1wsj h GLU 57 Cb 0.92 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.17 1wsj h GLU 57 CO 0.09 0.00 0.00 0.00 -1.00 0.00 0.00 179.01 178.10 1wsj h ALA 58 N 2.19 1.00 -2.01 3.43 0.00 -0.97 -3.42 119.26 119.48 1wsj h ALA 58 Ca 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 54.91 54.34 1wsj h ALA 58 Cb 0.36 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.09 1wsj h ALA 58 CO 0.00 0.00 0.86 -0.51 0.00 0.00 0.00 179.25 179.60 1wsj s LEU 59 N -5.67 4.00 -0.16 0.00 1.43 -0.88 -4.91 118.68 112.50 1wsj s LEU 59 Ca 0.04 1.23 0.11 0.00 -1.03 0.00 0.00 54.13 54.48 1wsj s LEU 59 Cb 0.09 -3.54 0.60 0.00 0.03 0.00 0.00 46.19 43.37 1wsj s LEU 59 CO 0.53 -0.84 1.43 0.29 0.23 0.00 0.00 176.35 178.00 1wsj n LYS 60 N 6.75 3.74 -3.55 1.70 4.76 -1.26 -4.88 118.16 125.42 1wsj n LYS 60 Ca 0.13 -2.32 -0.17 0.00 -2.87 0.00 0.00 58.31 53.08 1wsj n LYS 60 Cb 0.46 -2.00 -0.06 0.00 -1.84 0.00 0.00 35.03 31.59 1wsj n LYS 60 CO 0.00 0.00 0.00 -1.83 -1.37 0.00 0.00 177.40 174.20 1wsj s GLU 61 N -2.19 1.01 -0.03 1.97 -1.05 -1.26 -5.12 118.70 112.03 1wsj s GLU 61 Ca 0.40 0.36 -0.33 0.00 -0.15 0.00 0.00 54.97 55.25 1wsj s GLU 61 Cb 0.30 0.48 -0.12 0.00 -0.44 0.00 0.00 34.13 34.35 1wsj s GLU 61 CO 0.13 -0.29 1.85 0.72 0.95 0.00 0.00 175.26 178.63 1wsj n HIS 62 N 1.22 2.36 -4.50 4.83 8.25 -1.26 -4.95 115.22 121.17 1wsj n HIS 62 Ca -0.18 -0.03 -0.24 0.00 -0.26 0.00 0.00 57.72 57.01 1wsj n HIS 62 Cb 0.57 -2.67 -0.10 0.00 1.12 0.00 0.00 29.99 28.91 1wsj n HIS 62 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1wsj s GLU 64 N -3.84 3.85 -0.03 0.00 2.02 0.06 -1.51 118.70 119.26 1wsj s GLU 64 Ca 0.31 -0.22 0.03 0.00 0.02 0.00 0.00 54.97 55.10 1wsj s GLU 64 Cb 0.07 -3.28 0.00 0.00 0.10 0.00 0.00 34.13 31.02 1wsj s GLU 64 CO 0.14 0.47 -0.09 0.08 0.02 0.00 0.00 175.26 175.88 1wsj s VAL 65 N -0.15 0.80 -0.41 2.63 1.01 0.14 -0.93 120.40 123.49 1wsj s VAL 65 Ca 0.10 -0.37 -0.06 0.00 0.00 0.00 0.00 61.98 61.65 1wsj s VAL 65 Cb -0.12 -0.71 0.10 0.00 0.00 0.00 0.00 36.38 35.65 1wsj s VAL 65 CO 0.00 0.25 0.22 -0.51 0.00 0.00 0.00 175.10 175.06 1wsj s ILE 66 N 0.18 3.67 -0.32 2.22 1.10 -0.54 0.23 121.20 127.74 1wsj s ILE 66 Ca -0.03 -1.75 -0.11 0.00 -0.51 0.00 0.00 60.65 58.25 1wsj s ILE 66 Cb -0.09 -3.37 -0.02 0.00 0.15 0.00 0.00 42.46 39.13 1wsj s ILE 66 CO 0.01 -0.59 0.20 -0.22 -2.11 0.00 0.00 174.94 172.23 1wsj s LEU 67 N 1.27 4.28 -0.23 8.50 0.20 -0.73 0.01 118.68 131.98 1wsj s LEU 67 Ca 0.05 -0.36 -0.04 0.00 0.69 0.00 0.00 54.13 54.46 1wsj s LEU 67 Cb -0.23 -2.09 -0.01 0.00 -0.43 0.00 0.00 46.19 43.43 1wsj s LEU 67 CO -0.02 -0.18 -0.03 -0.55 -0.29 0.00 0.00 176.35 175.29 1wsj s SER 68 N 1.70 4.42 0.03 3.68 0.15 0.21 -0.84 113.70 123.04 1wsj s SER 68 Ca 0.06 -0.42 -0.12 0.00 0.70 0.00 0.00 55.95 56.17 1wsj s SER 68 Cb -0.17 -1.76 0.01 0.00 -1.71 0.00 0.00 66.02 62.39 1wsj s SER 68 CO 0.09 -0.04 0.25 0.28 1.20 0.00 0.00 173.24 175.02 1wsj s THR 69 N 1.48 0.09 -1.87 6.45 -1.32 -0.97 -2.26 115.64 117.25 1wsj s THR 69 Ca 0.05 -0.71 0.19 0.00 -1.21 0.00 0.00 61.69 60.01 1wsj s THR 69 Cb -0.15 -0.81 0.41 0.00 -1.51 0.00 0.00 72.50 70.45 1wsj s THR 69 CO -0.02 -0.39 1.34 -0.90 -2.21 0.00 0.00 174.62 172.43 1wsj n ASP 70 N 0.85 3.30 -4.62 8.08 5.75 -1.26 -1.82 116.55 126.82 1wsj n ASP 70 Ca -0.20 -1.94 -0.43 0.00 -0.01 0.00 0.00 54.79 52.22 1wsj n ASP 70 Cb 0.58 -0.28 -0.03 0.00 -1.03 0.00 0.00 41.12 40.37 1wsj n ASP 70 CO 0.00 0.00 0.00 -0.55 -0.11 0.00 0.00 177.20 176.54 1wsj s SER 71 N -1.19 6.27 0.31 -1.12 0.15 -1.26 -4.82 113.70 112.04 1wsj s SER 71 Ca 0.35 1.55 0.07 0.00 0.70 0.00 0.00 55.95 58.62 1wsj s SER 71 Cb 0.19 -2.53 0.52 0.00 -1.71 0.00 0.00 66.02 62.49 1wsj s SER 71 CO 0.26 -1.36 1.74 -0.61 1.20 0.00 0.00 173.24 174.48 1wsj h GLN 72 N 11.20 0.24 -0.06 5.44 5.75 -1.94 -1.92 115.11 133.82 1wsj h GLN 72 Ca -0.34 -0.10 -0.00 0.00 -0.15 0.00 0.00 58.65 58.06 1wsj h GLN 72 Cb 1.16 -0.01 -0.00 0.00 1.07 0.00 0.00 27.48 29.69 1wsj h GLN 72 CO 1.01 0.57 0.03 -0.92 -2.65 0.00 0.00 178.83 176.86 1wsj h TYR 73 N 0.21 0.10 -0.57 3.99 3.20 -2.00 0.44 116.97 122.34 1wsj h TYR 73 Ca 0.02 -0.01 -0.08 0.00 3.14 0.00 0.00 58.73 61.81 1wsj h TYR 73 Cb 0.73 -0.03 -0.02 0.00 1.54 0.00 0.00 36.73 38.94 1wsj h TYR 73 CO 0.01 0.22 0.04 0.28 -1.64 0.00 0.00 178.16 177.07 1wsj h VAL 74 N -0.06 1.25 -0.06 1.81 2.07 -1.93 -2.30 116.25 117.04 1wsj h VAL 74 Ca 0.02 -1.05 -0.00 0.00 0.82 0.00 0.00 66.70 66.49 1wsj h VAL 74 Cb 0.17 0.77 -0.00 0.00 -1.52 0.00 0.00 31.29 30.71 1wsj h VAL 74 CO -0.00 0.38 0.03 -0.09 0.02 0.00 0.00 177.57 177.91 1wsj h ARG 75 N 0.89 0.09 -0.64 1.57 2.43 -1.10 -0.93 114.38 116.69 1wsj h ARG 75 Ca 0.17 -0.01 -0.00 0.00 -0.81 0.00 0.00 59.98 59.33 1wsj h ARG 75 Cb 0.47 -0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 29.97 1wsj h ARG 75 CO 0.02 0.15 0.40 1.96 -1.51 0.00 0.00 179.97 180.99 1wsj h GLN 76 N 0.00 0.86 -0.06 0.20 1.08 -0.82 -1.02 115.11 115.35 1wsj h GLN 76 Ca 0.02 -0.07 -0.01 0.00 -1.45 0.00 0.00 58.65 57.15 1wsj h GLN 76 Cb 0.09 -0.18 -0.00 0.00 -0.05 0.00 0.00 27.48 27.33 1wsj h GLN 76 CO -0.00 0.60 0.01 0.78 -0.95 0.00 0.00 178.83 179.27 1wsj h GLY 77 N 0.87 0.10 0.92 3.46 0.00 -1.29 -1.67 103.07 105.46 1wsj h GLY 77 Ca 0.23 -0.06 -0.01 0.00 0.00 0.00 0.00 47.33 47.49 1wsj h GLY 77 CO -0.05 0.06 0.12 -2.22 0.00 0.00 0.00 176.54 174.45 1wsj h ILE 78 N -0.13 1.15 0.02 2.60 1.08 -1.06 0.27 117.51 121.43 1wsj h ILE 78 Ca 0.02 -0.43 -0.21 0.00 -0.39 0.00 0.00 64.86 63.85 1wsj h ILE 78 Cb 0.25 0.97 -0.02 0.00 -3.07 0.00 0.00 36.82 34.95 1wsj h ILE 78 CO 0.00 0.15 -0.97 0.71 -0.69 0.00 0.00 178.15 177.35 1wsj h THR 79 N 0.27 1.64 0.00 -0.27 1.35 -1.24 -3.43 112.91 111.23 1wsj h THR 79 Ca 0.09 -3.14 0.00 0.00 -0.55 0.00 0.00 66.41 62.81 1wsj h THR 79 Cb 0.13 2.73 0.00 0.00 -1.73 0.00 0.00 68.15 69.28 1wsj h THR 79 CO -0.01 0.90 -0.65 0.00 -0.25 0.00 0.00 175.52 175.51 1wsj n GLN 80 N -3.46 0.51 -0.01 4.72 10.64 -0.65 -4.95 117.38 124.18 1wsj n GLN 80 Ca -0.02 0.00 -0.20 0.00 -1.83 0.00 0.00 57.00 54.96 1wsj n GLN 80 Cb 0.89 -0.82 -0.14 0.00 -0.86 0.00 0.00 30.24 29.32 1wsj n GLN 80 CO 0.00 0.00 0.00 -1.49 -1.83 0.00 0.00 177.06 173.74 1wsj h TRP 81 N 0.00 0.33 -0.99 2.61 6.55 -1.26 -3.37 115.95 119.81 1wsj h TRP 81 Ca 0.00 -0.24 0.18 0.00 0.95 0.00 0.00 58.89 59.78 1wsj h TRP 81 Cb 0.65 -0.01 -0.18 0.00 -0.86 0.00 0.00 29.16 28.76 1wsj h TRP 81 CO 0.00 1.40 -0.31 1.51 -1.05 0.00 0.00 178.44 179.99 1wsj n ILE 82 N -4.16 -0.46 0.06 1.49 0.13 0.91 -0.14 119.36 117.19 1wsj n ILE 82 Ca -0.21 2.29 -0.13 0.00 -1.10 0.00 0.00 62.75 63.61 1wsj n ILE 82 Cb 0.78 -3.12 -0.07 0.00 -0.84 0.00 0.00 39.64 36.39 1wsj n ILE 82 CO 0.00 0.00 0.00 0.45 2.80 0.00 0.00 176.55 179.80 1wsj h HIS 83 N 0.00 -0.07 -0.51 9.51 3.86 -1.82 -0.43 115.15 125.68 1wsj h HIS 83 Ca 0.42 -0.00 0.03 0.00 -1.16 0.00 0.00 60.37 59.67 1wsj h HIS 83 Cb 0.67 0.02 -0.04 0.00 1.06 0.00 0.00 27.41 29.12 1wsj h HIS 83 CO -0.81 -0.01 0.28 -0.97 0.86 0.00 0.00 177.93 177.28 1wsj h ASN 84 N -0.10 0.43 -0.03 2.45 -0.73 -1.23 -1.65 115.58 114.72 1wsj h ASN 84 Ca -0.01 0.02 0.00 0.00 1.87 0.00 0.00 56.30 58.18 1wsj h ASN 84 Cb 0.09 -0.07 -0.00 0.00 0.27 0.00 0.00 38.32 38.60 1wsj h ASN 84 CO 0.01 0.30 0.02 -0.50 -0.37 0.00 0.00 177.43 176.89 1wsj h TRP 85 N 0.55 0.04 -0.00 0.67 6.55 -0.27 -2.46 115.95 121.03 1wsj h TRP 85 Ca 0.22 0.00 0.01 0.00 0.95 0.00 0.00 58.89 60.07 1wsj h TRP 85 Cb 0.08 -0.01 -0.01 0.00 -0.86 0.00 0.00 29.16 28.35 1wsj h TRP 85 CO -0.08 0.04 -0.06 0.87 -1.05 0.00 0.00 178.44 178.16 1wsj h LYS 86 N 0.02 -0.10 -0.72 0.49 1.57 -0.90 0.79 116.57 117.73 1wsj h LYS 86 Ca 0.01 0.01 0.21 0.00 -1.87 0.00 0.00 60.65 59.01 1wsj h LYS 86 Cb 0.01 0.02 -0.03 0.00 0.08 0.00 0.00 32.23 32.32 1wsj h LYS 86 CO -0.00 -0.07 0.58 0.00 -0.57 0.00 0.00 179.45 179.39 1wsj h ALA 87 N 0.89 2.60 -0.48 3.86 0.00 -1.19 0.61 119.26 125.56 1wsj h ALA 87 Ca 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wsj h ALA 87 Cb 0.14 0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.98 1wsj h ALA 87 CO -0.06 -0.95 0.00 0.54 0.00 0.00 0.00 179.25 178.77 1wsj n ARG 88 N -4.08 4.11 -3.51 0.00 1.74 -0.74 -4.93 116.66 109.26 1wsj n ARG 88 Ca 0.15 -3.01 -0.26 0.00 -0.77 0.00 0.00 57.85 53.96 1wsj n ARG 88 Cb 0.85 -2.07 0.04 0.00 -1.02 0.00 0.00 32.46 30.25 1wsj n ARG 88 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1wsj n GLY 89 N 0.30 -0.52 3.08 -0.13 0.00 0.21 -3.17 105.19 104.97 1wsj n GLY 89 Ca 0.25 0.18 -0.05 0.00 0.00 0.00 0.00 46.02 46.40 1wsj n GLY 89 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 1wsj n TRP 90 N -4.60 -2.76 -3.93 1.61 7.02 0.27 -4.99 117.44 110.06 1wsj n TRP 90 Ca -0.02 1.03 -0.10 0.00 -1.02 0.00 0.00 57.50 57.39 1wsj n TRP 90 Cb 0.56 -4.07 -0.12 0.00 -2.42 0.00 0.00 31.31 25.26 1wsj n TRP 90 CO 0.00 0.00 0.00 0.15 -2.02 0.00 0.00 177.69 175.82 1wsj s LYS 91 N -3.43 0.16 0.00 -0.99 1.02 -1.19 -4.64 119.74 110.67 1wsj s LYS 91 Ca 0.14 -0.31 0.00 0.00 0.02 0.00 0.00 55.97 55.82 1wsj s LYS 91 Cb -0.02 0.06 0.00 0.00 -0.52 0.00 0.00 37.83 37.35 1wsj s LYS 91 CO 0.73 -0.03 0.00 2.41 -0.92 0.00 0.00 175.35 177.54 1wsj n THR 92 N 2.32 0.00 -0.22 2.17 -1.04 -1.26 -4.87 114.28 111.37 1wsj n THR 92 Ca -0.18 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.83 1wsj n THR 92 Cb 0.57 -0.08 0.00 0.00 -1.82 0.00 0.00 70.33 69.00 1wsj n THR 92 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1wsj n ALA 93 N -3.00 0.03 -3.65 2.41 0.00 -1.26 -5.09 120.51 109.95 1wsj n ALA 93 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.34 1wsj n ALA 93 Cb 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.35 1wsj n ALA 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1wsj s VAL 98 N 0.00 -0.02 0.32 0.00 -7.23 -1.26 -5.36 120.40 106.85 1wsj s VAL 98 Ca 0.00 0.08 -0.29 0.00 -1.81 0.00 0.00 61.98 59.96 1wsj s VAL 98 Cb 0.00 -0.64 -0.10 0.00 0.56 0.00 0.00 36.38 36.19 1wsj s VAL 98 CO 0.00 0.03 1.37 -0.75 -0.31 0.00 0.00 175.10 175.44 1wsj s LYS 99 N 1.29 4.29 -1.58 4.82 2.20 -1.26 -3.01 119.74 126.49 1wsj s LYS 99 Ca -0.09 2.29 -0.03 0.00 -0.36 0.00 0.00 55.97 57.79 1wsj s LYS 99 Cb -0.08 -3.06 0.00 0.00 -1.51 0.00 0.00 37.83 33.18 1wsj s LYS 99 CO -0.12 -0.30 0.37 0.09 -0.36 0.00 0.00 175.35 175.03 1wsj n ASN 100 N 1.12 -5.89 -0.36 1.43 3.02 -1.26 -4.89 115.26 108.42 1wsj n ASN 100 Ca 0.02 -0.18 0.05 0.00 -0.03 0.00 0.00 54.58 54.44 1wsj n ASN 100 Cb 0.41 -4.78 0.21 0.00 -0.61 0.00 0.00 39.78 35.01 1wsj n ASN 100 CO 0.00 0.00 0.00 1.62 -2.62 0.00 0.00 177.26 176.26 1wsj h VAL 101 N -0.85 0.98 -0.46 2.41 3.04 -1.95 -1.71 116.25 117.70 1wsj h VAL 101 Ca -0.50 -0.36 0.08 0.00 -1.01 0.00 0.00 66.70 64.91 1wsj h VAL 101 Cb 1.35 -0.17 -0.07 0.00 -2.01 0.00 0.00 31.29 30.40 1wsj h VAL 101 CO 0.55 0.19 0.07 -2.24 -1.01 0.00 0.00 177.57 175.13 1wsj h ASP 102 N 1.06 -0.05 -0.12 3.17 2.03 -1.90 -0.39 116.42 120.21 1wsj h ASP 102 Ca 0.47 0.09 -0.17 0.00 -0.73 0.00 0.00 57.03 56.69 1wsj h ASP 102 Cb 0.37 0.13 -0.00 0.00 -0.83 0.00 0.00 39.33 39.01 1wsj h ASP 102 CO -0.23 0.01 -0.55 -0.07 -1.03 0.00 0.00 179.24 177.36 1wsj h LEU 103 N 0.19 0.79 -0.76 0.15 3.38 -1.78 -2.75 115.31 114.54 1wsj h LEU 103 Ca 0.23 -0.42 -0.05 0.00 0.09 0.00 0.00 57.88 57.73 1wsj h LEU 103 Cb 0.31 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.80 1wsj h LEU 103 CO -0.32 1.18 0.29 -0.50 0.09 0.00 0.00 178.44 179.18 1wsj h TRP 104 N 0.55 1.17 -0.64 1.13 4.06 -0.76 0.93 115.95 122.39 1wsj h TRP 104 Ca 0.01 -0.09 -0.09 0.00 2.06 0.00 0.00 58.89 60.78 1wsj h TRP 104 Cb 1.12 -0.35 -0.02 0.00 -1.00 0.00 0.00 29.16 28.91 1wsj h TRP 104 CO 0.06 0.90 0.07 1.96 -3.56 0.00 0.00 178.44 177.86 1wsj h GLN 105 N 1.11 1.09 -0.43 0.49 4.20 -1.07 0.51 115.11 121.01 1wsj h GLN 105 Ca 0.25 -0.31 -0.07 0.00 0.06 0.00 0.00 58.65 58.58 1wsj h GLN 105 Cb 0.23 -0.12 -0.02 0.00 0.30 0.00 0.00 27.48 27.88 1wsj h GLN 105 CO -0.02 1.02 -0.01 -0.09 -0.67 0.00 0.00 178.83 179.06 1wsj h ARG 106 N 1.01 0.76 -0.67 1.46 2.43 -1.15 -1.00 114.38 117.21 1wsj h ARG 106 Ca 0.19 -0.24 -0.04 0.00 -0.81 0.00 0.00 59.98 59.08 1wsj h ARG 106 Cb 0.49 -0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 29.94 1wsj h ARG 106 CO 0.02 0.83 0.26 1.25 -1.51 0.00 0.00 179.97 180.82 1wsj h LEU 107 N 0.59 0.93 -0.87 3.80 5.85 -0.57 -2.31 115.31 122.74 1wsj h LEU 107 Ca 0.12 -0.18 -0.01 0.00 0.84 0.00 0.00 57.88 58.65 1wsj h LEU 107 Cb 0.50 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 41.24 1wsj h LEU 107 CO 0.02 0.86 0.51 -0.78 -0.34 0.00 0.00 178.44 178.71 1wsj h ASP 108 N 0.95 1.07 -0.16 1.25 -0.00 -0.66 -0.41 116.42 118.46 1wsj h ASP 108 Ca 0.22 -0.08 -0.00 0.00 -0.00 0.00 0.00 57.03 57.17 1wsj h ASP 108 Cb 0.22 -0.27 -0.01 0.00 -0.00 0.00 0.00 39.33 39.27 1wsj h ASP 108 CO -0.02 0.84 0.08 0.00 -0.00 0.00 0.00 179.24 180.14 1wsj h ALA 109 N 1.28 0.21 0.12 -0.78 0.00 -0.92 -2.60 119.26 116.56 1wsj h ALA 109 Ca 0.31 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.15 1wsj h ALA 109 Cb -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1wsj h ALA 109 CO -0.06 -0.25 -0.06 0.00 0.00 0.00 0.00 179.25 178.89 1wsj h ALA 110 N 0.97 -0.16 0.00 0.00 0.00 -1.05 -2.77 119.26 116.25 1wsj h ALA 110 Ca 0.06 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 1wsj h ALA 110 Cb 0.09 0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 1wsj h ALA 110 CO -0.01 -0.57 -0.04 1.37 0.00 0.00 0.00 179.25 180.01 1wsj h LEU 111 N -0.20 0.00 0.00 0.00 8.10 -1.08 -0.48 115.31 121.66 1wsj h LEU 111 Ca -0.02 0.00 0.00 0.00 0.11 0.00 0.00 57.88 57.97 1wsj h LEU 111 Cb 0.15 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.37 1wsj h LEU 111 CO 0.03 0.04 0.00 0.61 -4.11 0.00 0.00 178.44 175.00 1wsj n GLY 112 N -0.98 -1.12 0.50 0.17 0.00 -0.98 -2.84 105.19 99.94 1wsj n GLY 112 Ca -0.02 -0.11 0.12 0.00 0.00 0.00 0.00 46.02 46.00 1wsj n GLY 112 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1wsj n GLN 113 N -1.31 1.33 -4.11 1.61 1.13 -0.19 -4.99 117.38 110.86 1wsj n GLN 113 Ca 0.11 -1.01 -0.10 0.00 -1.94 0.00 0.00 57.00 54.06 1wsj n GLN 113 Cb 0.21 -1.48 -0.09 0.00 0.11 0.00 0.00 30.24 28.98 1wsj n GLN 113 CO 0.00 0.00 0.00 -1.01 -1.44 0.00 0.00 177.06 174.61 1wsj s HIS 114 N -2.36 0.77 -0.23 1.08 3.76 -1.13 -4.31 115.29 112.85 1wsj s HIS 114 Ca 0.23 -1.14 -0.18 0.00 -0.15 0.00 0.00 55.06 53.83 1wsj s HIS 114 Cb 0.19 -0.40 -0.03 0.00 1.11 0.00 0.00 32.58 33.45 1wsj s HIS 114 CO 0.49 -0.56 0.50 -0.65 -0.85 0.00 0.00 174.74 173.68 1wsj s GLN 115 N -4.03 4.12 -0.10 1.40 -0.21 -0.57 -4.96 119.66 115.31 1wsj s GLN 115 Ca 0.23 0.34 0.03 0.00 0.02 0.00 0.00 55.36 55.98 1wsj s GLN 115 Cb 0.07 -3.61 -0.00 0.00 1.00 0.00 0.00 33.01 30.46 1wsj s GLN 115 CO 0.01 -0.25 -0.22 0.42 -2.12 0.00 0.00 175.29 173.13 1wsj s ILE 116 N 1.98 2.25 -0.35 1.08 -1.09 -1.26 0.25 121.20 124.06 1wsj s ILE 116 Ca 0.22 -0.96 -0.06 0.00 -2.23 0.00 0.00 60.65 57.62 1wsj s ILE 116 Cb -0.15 -1.87 0.05 0.00 -1.58 0.00 0.00 42.46 38.90 1wsj s ILE 116 CO 0.09 0.56 0.12 -0.75 -1.23 0.00 0.00 174.94 173.73 1wsj s LYS 117 N 0.28 2.56 0.11 2.79 2.20 0.14 -4.97 119.74 122.85 1wsj s LYS 117 Ca -0.16 -1.26 -0.24 0.00 -0.36 0.00 0.00 55.97 53.95 1wsj s LYS 117 Cb -0.17 -3.48 -0.07 0.00 -1.51 0.00 0.00 37.83 32.60 1wsj s LYS 117 CO 0.08 -0.72 0.75 -1.58 -0.36 0.00 0.00 175.35 173.51 1wsj s TRP 118 N 1.38 3.83 -0.27 4.03 0.52 -1.26 -1.78 118.94 125.38 1wsj s TRP 118 Ca -0.01 1.53 0.02 0.00 0.02 0.00 0.00 56.10 57.66 1wsj s TRP 118 Cb -0.20 -2.75 0.07 0.00 -1.15 0.00 0.00 33.47 29.44 1wsj s TRP 118 CO 0.02 0.43 -0.04 -1.21 0.02 0.00 0.00 176.95 176.18 1wsj s GLU 119 N -0.73 1.72 -0.42 4.98 2.02 -0.02 -4.95 118.70 121.31 1wsj s GLU 119 Ca 0.36 -1.33 -0.20 0.00 0.02 0.00 0.00 54.97 53.82 1wsj s GLU 119 Cb -0.22 -2.79 0.02 0.00 0.10 0.00 0.00 34.13 31.24 1wsj s GLU 119 CO 0.24 -0.70 0.62 -1.58 0.02 0.00 0.00 175.26 173.86 1wsj s TRP 120 N 1.20 3.09 0.31 1.61 0.52 -1.26 -2.28 118.94 122.13 1wsj s TRP 120 Ca -0.02 -0.02 0.07 0.00 0.02 0.00 0.00 56.10 56.15 1wsj s TRP 120 Cb -0.19 -3.26 -0.02 0.00 -1.15 0.00 0.00 33.47 28.84 1wsj s TRP 120 CO -0.08 -0.81 0.33 0.14 0.02 0.00 0.00 176.95 176.56 1wsj s VAL 121 N 2.72 3.97 0.00 4.03 -7.23 -0.76 -4.99 120.40 118.14 1wsj s VAL 121 Ca 0.22 -1.24 0.00 0.00 -1.81 0.00 0.00 61.98 59.14 1wsj s VAL 121 Cb -0.14 -3.34 0.00 0.00 0.56 0.00 0.00 36.38 33.46 1wsj s VAL 121 CO 0.18 -0.21 0.00 2.29 -0.31 0.00 0.00 175.10 177.05 1wsj n LYS 122 N -1.42 3.69 -1.29 4.82 0.00 -1.26 -4.07 118.16 118.64 1wsj n LYS 122 Ca -0.03 0.00 -0.23 0.00 -0.00 0.00 0.00 58.31 58.05 1wsj n LYS 122 Cb 0.59 0.00 -0.10 0.00 -0.00 0.00 0.00 35.03 35.52 1wsj n LYS 122 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1wsj n GLY 123 N 5.00 3.80 7.00 2.58 0.00 -1.26 -4.71 105.19 117.60 1wsj n GLY 123 Ca 0.00 -1.54 0.00 0.00 0.00 0.00 0.00 46.02 44.48 1wsj n GLY 123 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wsj n ALA 124 N 2.05 0.00 -3.23 4.61 0.00 -1.26 -4.96 120.51 117.73 1wsj n ALA 124 Ca 0.51 0.00 -0.25 0.00 0.00 0.00 0.00 53.44 53.70 1wsj n ALA 124 Cb 0.65 0.00 0.03 0.00 0.00 0.00 0.00 19.45 20.13 1wsj n ALA 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wsj n ALA 125 N 11.10 -2.59 0.00 0.00 0.00 -1.26 -4.05 120.51 123.71 1wsj n ALA 125 Ca 0.00 0.67 0.00 0.00 0.00 0.00 0.00 53.44 54.11 1wsj n ALA 125 Cb 0.00 -2.80 0.00 0.00 0.00 0.00 0.00 19.45 16.65 1wsj n ALA 125 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1wsj n GLY 126 N -0.17 1.12 2.25 0.00 0.00 -1.26 -5.02 105.19 102.11 1wsj n GLY 126 Ca -0.00 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.78 1wsj n GLY 126 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1wsj n HIS 127 N -1.15 0.56 -0.24 1.61 8.25 -1.26 -4.99 115.22 118.00 1wsj n HIS 127 Ca 0.00 -3.71 0.05 0.00 -0.26 0.00 0.00 57.72 53.80 1wsj n HIS 127 Cb 0.00 -0.40 0.17 0.00 1.12 0.00 0.00 29.99 30.88 1wsj n HIS 127 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 1wsj h PRO 128 N 3.95 0.35 -0.13 -0.41 0.11 -1.95 -1.56 132.00 132.36 1wsj h PRO 128 Ca 0.10 -0.02 -0.05 0.00 0.11 0.00 0.00 66.00 66.14 1wsj h PRO 128 Cb 0.83 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 31.85 1wsj h PRO 128 CO 0.55 0.23 -0.16 0.93 -0.21 0.00 0.00 178.00 179.34 1wsj h GLU 129 N 0.36 0.20 -0.21 1.05 3.07 -1.99 -1.71 114.58 115.36 1wsj h GLU 129 Ca 0.40 -0.05 -0.21 0.00 -0.50 0.00 0.00 59.36 59.00 1wsj h GLU 129 Cb 0.63 -0.03 0.01 0.00 -0.84 0.00 0.00 28.75 28.52 1wsj h GLU 129 CO -0.43 0.37 -0.69 -0.91 -1.40 0.00 0.00 179.01 175.95 1wsj h ASN 130 N 0.19 0.95 -0.58 1.42 2.35 -1.68 -2.32 115.58 115.92 1wsj h ASN 130 Ca 0.04 -0.58 -0.02 0.00 -0.55 0.00 0.00 56.30 55.19 1wsj h ASN 130 Cb 0.41 -0.28 -0.03 0.00 0.05 0.00 0.00 38.32 38.47 1wsj h ASN 130 CO 0.03 1.38 0.28 -0.33 -1.65 0.00 0.00 177.43 177.13 1wsj h GLU 131 N 0.59 0.83 -0.23 0.81 5.08 -1.09 -1.12 114.58 119.44 1wsj h GLU 131 Ca -0.03 -0.12 -0.03 0.00 -1.00 0.00 0.00 59.36 58.19 1wsj h GLU 131 Cb 1.31 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 30.39 1wsj h GLU 131 CO 0.14 0.67 0.02 0.00 -1.00 0.00 0.00 179.01 178.85 1wsj h ARG 132 N 0.78 0.33 -0.31 2.33 3.08 -1.27 0.09 114.38 119.41 1wsj h ARG 132 Ca 0.20 -0.05 -0.15 0.00 0.07 0.00 0.00 59.98 60.05 1wsj h ARG 132 Cb 0.11 -0.06 -0.00 0.00 0.08 0.00 0.00 29.97 30.10 1wsj h ARG 132 CO -0.03 0.35 -0.38 0.00 -1.07 0.00 0.00 179.97 178.84 1wsj h ASP 134 N 0.57 0.67 -0.59 0.00 3.58 -0.59 0.48 116.42 120.52 1wsj h ASP 134 Ca 0.04 -0.01 -0.07 0.00 0.42 0.00 0.00 57.03 57.41 1wsj h ASP 134 Cb 0.97 -0.16 -0.02 0.00 1.72 0.00 0.00 39.33 41.83 1wsj h ASP 134 CO 0.09 0.48 0.11 -0.33 -2.88 0.00 0.00 179.24 176.71 1wsj h GLU 135 N 0.79 0.97 -0.55 0.28 5.08 -0.80 -0.56 114.58 119.79 1wsj h GLU 135 Ca 0.22 -0.25 -0.02 0.00 -1.00 0.00 0.00 59.36 58.31 1wsj h GLU 135 Cb -0.07 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 29.04 1wsj h GLU 135 CO -0.06 0.91 0.27 -0.07 -1.00 0.00 0.00 179.01 179.07 1wsj h LEU 136 N 0.88 0.72 -0.43 1.33 3.38 -0.45 -1.52 115.31 119.22 1wsj h LEU 136 Ca 0.18 -0.12 -0.03 0.00 0.09 0.00 0.00 57.88 58.00 1wsj h LEU 136 Cb 0.40 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.95 1wsj h LEU 136 CO 0.01 0.64 0.16 0.00 0.09 0.00 0.00 178.44 179.34 1wsj h ALA 137 N 1.11 0.56 -0.42 1.53 0.00 -0.69 -1.51 119.26 119.83 1wsj h ALA 137 Ca 0.19 -0.15 -0.06 0.00 0.00 0.00 0.00 54.91 54.89 1wsj h ALA 137 Cb 0.11 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 1wsj h ALA 137 CO -0.03 0.17 0.03 0.00 0.00 0.00 0.00 179.25 179.43 1wsj h ARG 138 N 0.55 0.66 -0.22 0.00 3.08 -0.89 -1.00 114.38 116.56 1wsj h ARG 138 Ca 0.14 -0.15 -0.06 0.00 0.07 0.00 0.00 59.98 59.99 1wsj h ARG 138 Cb 0.21 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.16 1wsj h ARG 138 CO -0.01 0.66 -0.08 0.00 -1.07 0.00 0.00 179.97 179.47 1wsj h ALA 139 N 1.41 0.31 -0.81 0.04 0.00 -1.08 -2.61 119.26 116.51 1wsj h ALA 139 Ca 0.13 -0.28 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 1wsj h ALA 139 Cb 0.35 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.02 1wsj h ALA 139 CO 0.01 0.13 0.44 0.00 0.00 0.00 0.00 179.25 179.83 1wsj h ALA 140 N 0.73 1.26 -0.05 0.00 0.00 -0.97 -1.90 119.26 118.32 1wsj h ALA 140 Ca 0.05 -0.12 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 1wsj h ALA 140 Cb 0.56 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1wsj h ALA 140 CO 0.03 0.60 -0.20 0.00 0.00 0.00 0.00 179.25 179.68 1wsj h ALA 141 N 1.36 1.57 0.00 0.00 0.00 -1.08 -1.00 119.26 120.10 1wsj h ALA 141 Ca 0.28 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1wsj h ALA 141 Cb 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1wsj h ALA 141 CO -0.05 0.32 0.00 -1.33 0.00 0.00 0.00 179.25 178.19 1wsj n MET 142 N -4.26 0.15 -3.11 0.00 2.81 -0.73 -3.87 117.12 108.11 1wsj n MET 142 Ca -0.02 0.27 -0.17 0.00 -1.81 0.00 0.00 57.70 55.97 1wsj n MET 142 Cb 0.28 -1.73 -0.01 0.00 -0.71 0.00 0.00 33.22 31.05 1wsj n MET 142 CO 0.00 0.00 0.00 0.09 1.51 0.00 0.00 175.97 177.57 1wsj n ASN 143 N -2.01 0.19 -4.78 7.83 3.02 -0.44 -5.11 115.26 113.96 1wsj n ASN 143 Ca 0.04 -3.10 -0.41 0.00 -0.03 0.00 0.00 54.58 51.08 1wsj n ASN 143 Cb 0.30 -0.16 -0.00 0.00 -0.61 0.00 0.00 39.78 39.30 1wsj n ASN 143 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1wsj s PRO 144 N -1.82 4.14 0.00 3.52 0.04 -0.85 -4.68 135.00 135.34 1wsj s PRO 144 Ca 0.37 2.49 0.00 0.00 0.04 0.00 0.00 61.00 63.90 1wsj s PRO 144 Cb 0.32 -2.97 0.00 0.00 0.04 0.00 0.00 34.50 31.89 1wsj s PRO 144 CO -0.08 -0.48 0.09 0.25 0.04 0.00 0.00 177.00 176.82 1wsj n THR 145 N 0.49 0.00 -4.56 1.26 -2.24 -0.66 -4.78 114.28 103.78 1wsj n THR 145 Ca 0.01 -0.16 -0.27 0.00 -2.27 0.00 0.00 64.05 61.36 1wsj n THR 145 Cb 0.40 1.39 -0.11 0.00 -2.10 0.00 0.00 70.33 69.91 1wsj n THR 145 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1wsj s LEU 146 N -0.27 2.80 -0.21 3.22 1.43 -0.47 -4.98 118.68 120.19 1wsj s LEU 146 Ca 0.00 -1.25 -0.05 0.00 -1.03 0.00 0.00 54.13 51.80 1wsj s LEU 146 Cb 0.00 -0.98 -0.02 0.00 0.03 0.00 0.00 46.19 45.22 1wsj s LEU 146 CO 0.00 -0.30 -0.01 -1.83 0.23 0.00 0.00 176.35 174.44 1wsj s GLU 147 N -3.65 3.52 -1.30 1.70 1.03 -1.26 -1.52 118.70 117.21 1wsj s GLU 147 Ca 0.34 -0.56 -0.18 0.00 0.03 0.00 0.00 54.97 54.60 1wsj s GLU 147 Cb 0.05 -3.08 0.04 0.00 -0.80 0.00 0.00 34.13 30.34 1wsj s GLU 147 CO 0.17 -0.10 1.88 -3.47 -1.33 0.00 0.00 175.26 172.41 1wsj n ASP 148 N 4.56 4.40 -0.26 0.83 4.64 -1.26 -4.79 116.55 124.67 1wsj n ASP 148 Ca -0.17 -2.87 0.28 0.00 -1.38 0.00 0.00 54.79 50.65 1wsj n ASP 148 Cb 0.51 -1.70 0.65 0.00 -1.04 0.00 0.00 41.12 39.54 1wsj n ASP 148 CO 0.00 0.00 0.00 0.74 -0.82 0.00 0.00 177.20 177.12 1wsj h THR 149 N 5.21 0.52 0.00 5.18 2.02 -1.95 -0.97 112.91 122.93 1wsj h THR 149 Ca 0.45 -0.05 0.00 0.00 0.77 0.00 0.00 66.41 67.58 1wsj h THR 149 Cb 0.81 0.36 0.00 0.00 -1.74 0.00 0.00 68.15 67.58 1wsj h THR 149 CO 1.56 0.03 -0.07 0.61 0.37 0.00 0.00 175.52 178.02 1wsj n GLY 150 N -1.65 -1.61 3.72 2.16 0.00 -1.26 -4.87 105.19 101.68 1wsj n GLY 150 Ca 0.22 -0.08 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 1wsj n GLY 150 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1wsj s TYR 151 N -3.07 3.04 -0.08 1.61 6.14 -0.37 -4.99 117.35 119.63 1wsj s TYR 151 Ca 0.11 0.61 0.02 0.00 0.64 0.00 0.00 57.07 58.46 1wsj s TYR 151 Cb 0.15 -3.93 0.01 0.00 0.42 0.00 0.00 41.96 38.61 1wsj s TYR 151 CO 0.59 -3.45 -0.15 -0.65 0.64 0.00 0.00 175.55 172.54 1wsj s GLN 152 N 1.19 1.99 0.00 4.97 -0.21 -1.26 -5.09 119.66 121.26 1wsj s GLN 152 Ca 0.70 -0.51 0.00 0.00 0.02 0.00 0.00 55.36 55.57 1wsj s GLN 152 Cb -0.44 -1.62 0.00 0.00 1.00 0.00 0.00 33.01 31.95 1wsj s GLN 152 CO 0.31 0.04 0.25 0.28 -2.12 0.00 0.00 175.29 174.06