#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wsj n LEU 2 N 0.00 -1.35 -4.76 -0.89 4.32 -1.26 -4.96 117.00 108.09 1wsj n LEU 2 Ca 0.00 0.00 -0.41 0.00 -0.02 0.00 0.00 56.01 55.58 1wsj n LEU 2 Cb 0.00 0.73 -0.03 0.00 -1.62 0.00 0.00 43.42 42.51 1wsj n LEU 2 CO 0.00 0.00 0.95 -0.54 -1.22 0.00 0.00 177.39 176.58 1wsj s LYS 3 N -4.51 4.40 -0.30 3.23 1.02 -1.26 -4.74 119.74 117.58 1wsj s LYS 3 Ca 0.00 2.14 -0.07 0.00 0.02 0.00 0.00 55.97 58.06 1wsj s LYS 3 Cb 0.00 -3.10 0.01 0.00 -0.52 0.00 0.00 37.83 34.22 1wsj s LYS 3 CO 0.00 -0.14 0.09 -1.14 -0.92 0.00 0.00 175.35 173.25 1wsj s GLN 4 N -1.57 3.06 -0.02 1.68 0.74 -1.26 -0.41 119.66 121.89 1wsj s GLN 4 Ca 0.49 -0.88 0.04 0.00 0.05 0.00 0.00 55.36 55.06 1wsj s GLN 4 Cb -0.38 -3.41 -0.03 0.00 1.10 0.00 0.00 33.01 30.29 1wsj s GLN 4 CO 0.50 -0.47 -0.14 0.08 -0.55 0.00 0.00 175.29 174.71 1wsj s VAL 5 N 1.50 3.09 -0.12 1.34 1.01 0.96 -4.79 120.40 123.40 1wsj s VAL 5 Ca 0.02 -0.82 -0.15 0.00 0.00 0.00 0.00 61.98 61.03 1wsj s VAL 5 Cb -0.17 -2.25 -0.05 0.00 0.00 0.00 0.00 36.38 33.91 1wsj s VAL 5 CO 0.03 0.51 0.36 -0.70 0.00 0.00 0.00 175.10 175.31 1wsj s GLU 6 N -0.97 4.19 -0.03 2.72 2.12 -0.33 -1.45 118.70 124.96 1wsj s GLU 6 Ca 0.13 0.25 0.03 0.00 0.36 0.00 0.00 54.97 55.73 1wsj s GLU 6 Cb -0.11 -3.38 0.00 0.00 0.26 0.00 0.00 34.13 30.90 1wsj s GLU 6 CO 0.02 0.31 -0.10 0.42 -0.54 0.00 0.00 175.26 175.38 1wsj s ILE 7 N 0.19 0.86 -0.05 -3.70 1.01 0.26 -0.77 121.20 118.99 1wsj s ILE 7 Ca 0.21 -0.39 0.04 0.00 0.00 0.00 0.00 60.65 60.50 1wsj s ILE 7 Cb -0.14 -0.77 -0.00 0.00 0.01 0.00 0.00 42.46 41.56 1wsj s ILE 7 CO 0.07 0.27 -0.18 -0.36 0.00 0.00 0.00 174.94 174.75 1wsj s PHE 8 N 0.24 1.81 0.05 3.97 0.08 -0.32 0.26 117.98 124.07 1wsj s PHE 8 Ca -0.04 -0.57 -0.01 0.00 0.12 0.00 0.00 56.93 56.43 1wsj s PHE 8 Cb -0.10 -1.23 -0.04 0.00 -0.57 0.00 0.00 43.02 41.09 1wsj s PHE 8 CO 0.01 -0.21 -0.03 0.95 -0.10 0.00 0.00 175.22 175.84 1wsj s THR 9 N 0.13 0.21 -0.18 0.64 -4.23 -0.96 -0.99 115.64 110.27 1wsj s THR 9 Ca -0.07 -1.73 -0.30 0.00 -1.18 0.00 0.00 61.69 58.41 1wsj s THR 9 Cb -0.13 -1.42 0.14 0.00 1.34 0.00 0.00 72.50 72.42 1wsj s THR 9 CO 0.03 -0.96 1.05 -0.62 -0.54 0.00 0.00 174.62 173.58 1wsj s ASP 10 N -2.81 -0.33 0.01 3.99 3.68 -0.74 -4.45 116.67 116.02 1wsj s ASP 10 Ca 0.05 0.37 -0.02 0.00 2.13 0.00 0.00 52.55 55.08 1wsj s ASP 10 Cb 0.07 0.28 -0.01 0.00 -1.45 0.00 0.00 42.92 41.81 1wsj s ASP 10 CO -0.09 -0.29 0.02 -0.83 0.13 0.00 0.00 175.17 174.10 1wsj s GLY 11 N -1.05 0.12 0.08 2.66 0.00 -1.26 -0.83 107.32 107.03 1wsj s GLY 11 Ca -0.00 -0.29 -0.00 0.00 0.00 0.00 0.00 44.72 44.43 1wsj s GLY 11 CO 0.00 -0.35 -0.02 -0.56 0.00 0.00 0.00 173.10 172.17 1wsj s SER 12 N -0.96 0.60 -0.14 1.64 0.01 -0.33 -4.61 113.70 109.91 1wsj s SER 12 Ca -0.11 -1.05 -0.07 0.00 1.31 0.00 0.00 55.95 56.04 1wsj s SER 12 Cb -0.06 0.20 0.05 0.00 0.21 0.00 0.00 66.02 66.42 1wsj s SER 12 CO -0.00 -0.60 0.32 0.00 0.41 0.00 0.00 173.24 173.37 1wsj n LEU 14 N 4.34 0.00 0.00 0.00 4.77 0.21 -4.82 117.00 121.50 1wsj n LEU 14 Ca -0.23 0.00 -0.05 0.00 -0.03 0.00 0.00 56.01 55.70 1wsj n LEU 14 Cb 0.54 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.65 1wsj n LEU 14 CO 0.11 0.00 0.51 0.61 -1.33 0.00 0.00 177.39 177.28 1wsj n GLY 15 N 0.56 1.02 2.53 -0.72 0.00 -1.26 -4.84 105.19 102.48 1wsj n GLY 15 Ca 0.14 -1.16 -0.19 0.00 0.00 0.00 0.00 46.02 44.80 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 -2.74 0.53 0.72 1.61 2.47 -1.26 -3.56 114.94 112.71 1wsj s ASN 16 Ca 0.15 -2.53 -0.11 0.00 0.42 0.00 0.00 52.86 50.78 1wsj s ASN 16 Cb -0.03 0.36 0.02 0.00 -1.45 0.00 0.00 41.25 40.15 1wsj s ASN 16 CO 0.07 -0.14 1.10 -2.16 -3.72 0.00 0.00 177.10 172.25 1wsj s PRO 17 N 0.43 2.77 -0.02 0.43 0.04 -1.26 -5.14 135.00 132.25 1wsj s PRO 17 Ca 0.31 0.42 -0.20 0.00 0.04 0.00 0.00 61.00 61.57 1wsj s PRO 17 Cb 0.01 -2.02 0.06 0.00 0.04 0.00 0.00 34.50 32.60 1wsj s PRO 17 CO -0.14 -1.09 0.88 0.41 0.04 0.00 0.00 177.00 177.11 1wsj n GLY 18 N -3.04 0.34 3.71 0.56 0.00 0.61 -4.90 105.19 102.47 1wsj n GLY 18 Ca 0.07 -0.98 -0.42 0.00 0.00 0.00 0.00 46.02 44.69 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 -2.01 4.31 0.20 1.61 0.02 -1.13 0.10 135.00 138.11 1wsj s PRO 19 Ca 0.21 2.04 0.03 0.00 0.02 0.00 0.00 61.00 63.30 1wsj s PRO 19 Cb -0.01 -3.36 -0.01 0.00 0.02 0.00 0.00 34.50 31.15 1wsj s PRO 19 CO -0.01 -0.47 0.12 0.41 -0.33 0.00 0.00 177.00 176.72 1wsj n GLY 20 N 3.54 3.50 3.69 0.52 0.00 -0.85 -0.62 105.19 114.97 1wsj n GLY 20 Ca 0.12 -1.89 -0.04 0.00 0.00 0.00 0.00 46.02 44.21 1wsj n GLY 20 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1wsj s GLY 21 N -2.33 -0.30 0.23 -0.02 0.00 -0.14 -0.84 107.32 103.93 1wsj s GLY 21 Ca 0.17 0.37 0.04 0.00 0.00 0.00 0.00 44.72 45.30 1wsj s GLY 21 CO 0.12 0.09 -0.01 -2.52 0.00 0.00 0.00 173.10 170.78 1wsj s TYR 22 N -3.17 1.54 -0.08 1.90 -0.85 -0.97 -1.19 117.35 114.54 1wsj s TYR 22 Ca 0.11 -0.91 -0.06 0.00 -0.52 0.00 0.00 57.07 55.69 1wsj s TYR 22 Cb -0.01 -0.89 0.03 0.00 0.38 0.00 0.00 41.96 41.47 1wsj s TYR 22 CO -0.01 -0.03 0.19 0.20 -1.52 0.00 0.00 175.55 174.39 1wsj s GLY 23 N -3.30 -0.12 -0.04 5.49 0.00 -0.01 -3.34 107.32 105.99 1wsj s GLY 23 Ca 0.28 0.67 -0.07 0.00 0.00 0.00 0.00 44.72 45.60 1wsj s GLY 23 CO 0.08 0.75 0.17 0.00 0.00 0.00 0.00 173.10 174.10 1wsj s ALA 24 N 0.58 -0.40 -0.07 3.20 0.00 -0.19 -1.79 121.76 123.09 1wsj s ALA 24 Ca -0.04 0.28 0.02 0.00 0.00 0.00 0.00 51.96 52.23 1wsj s ALA 24 Cb -0.05 -0.15 0.01 0.00 0.00 0.00 0.00 23.12 22.93 1wsj s ALA 24 CO -0.03 -0.13 -0.13 0.42 0.00 0.00 0.00 175.76 175.89 1wsj s ILE 25 N -0.43 1.18 -0.13 0.00 1.01 -0.16 -0.78 121.20 121.89 1wsj s ILE 25 Ca -0.05 -0.51 0.01 0.00 0.00 0.00 0.00 60.65 60.10 1wsj s ILE 25 Cb -0.03 -1.07 -0.01 0.00 0.01 0.00 0.00 42.46 41.35 1wsj s ILE 25 CO 0.01 0.36 -0.15 -0.22 0.00 0.00 0.00 174.94 174.94 1wsj s LEU 26 N 0.63 2.57 -0.07 2.97 0.20 -0.02 -1.17 118.68 123.79 1wsj s LEU 26 Ca -0.15 -0.39 0.03 0.00 0.69 0.00 0.00 54.13 54.31 1wsj s LEU 26 Cb -0.16 -1.57 0.01 0.00 -0.43 0.00 0.00 46.19 44.04 1wsj s LEU 26 CO 0.04 0.15 -0.16 -0.13 -0.29 0.00 0.00 176.35 175.96 1wsj s ARG 27 N 0.44 2.00 -0.16 1.98 0.52 0.05 -0.29 118.95 123.49 1wsj s ARG 27 Ca -0.11 -0.56 -0.06 0.00 -0.52 0.00 0.00 55.73 54.48 1wsj s ARG 27 Cb -0.16 -1.63 0.07 0.00 0.52 0.00 0.00 34.95 33.76 1wsj s ARG 27 CO 0.05 0.12 0.33 -0.47 0.02 0.00 0.00 175.30 175.35 1wsj s TYR 28 N 0.42 -0.58 -1.07 -0.53 5.04 -0.76 -1.18 117.35 118.69 1wsj s TYR 28 Ca -0.13 1.21 -0.21 0.00 -2.44 0.00 0.00 57.07 55.50 1wsj s TYR 28 Cb -0.15 0.11 0.02 0.00 0.35 0.00 0.00 41.96 42.29 1wsj s TYR 28 CO 0.04 -0.41 0.68 0.54 -1.34 0.00 0.00 175.55 175.07 1wsj n ARG 29 N 5.33 -0.84 0.00 4.97 1.74 -1.26 -2.16 116.66 124.45 1wsj n ARG 29 Ca -0.08 0.40 0.00 0.00 -0.77 0.00 0.00 57.85 57.41 1wsj n ARG 29 Cb 0.50 -2.90 0.00 0.00 -1.02 0.00 0.00 32.46 29.04 1wsj n ARG 29 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1wsj n GLY 30 N -1.88 1.64 3.68 -0.13 0.00 -1.26 -4.97 105.19 102.27 1wsj n GLY 30 Ca -0.16 -0.08 -0.32 0.00 0.00 0.00 0.00 46.02 45.46 1wsj n GLY 30 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1wsj s ARG 31 N 0.00 1.23 -0.15 1.61 1.81 -0.92 -5.05 118.95 117.49 1wsj s ARG 31 Ca 0.00 1.62 -0.09 0.00 -1.72 0.00 0.00 55.73 55.53 1wsj s ARG 31 Cb 0.00 -1.75 0.05 0.00 -0.45 0.00 0.00 34.95 32.80 1wsj s ARG 31 CO 0.00 -2.49 0.36 -2.00 -0.68 0.00 0.00 175.30 170.49 1wsj s GLU 32 N -4.48 0.36 -0.05 3.54 2.12 -1.26 -1.82 118.70 117.10 1wsj s GLU 32 Ca 0.69 0.65 0.04 0.00 0.36 0.00 0.00 54.97 56.71 1wsj s GLU 32 Cb -0.25 0.01 -0.02 0.00 0.26 0.00 0.00 34.13 34.13 1wsj s GLU 32 CO 0.55 -0.13 -0.16 0.15 -0.54 0.00 0.00 175.26 175.13 1wsj s LYS 33 N 1.05 2.50 -0.02 4.30 1.02 0.60 -4.97 119.74 124.22 1wsj s LYS 33 Ca -0.07 -0.74 0.03 0.00 0.02 0.00 0.00 55.97 55.22 1wsj s LYS 33 Cb -0.07 -2.33 -0.03 0.00 -0.52 0.00 0.00 37.83 34.87 1wsj s LYS 33 CO -0.08 0.58 -0.11 0.99 -0.92 0.00 0.00 175.35 175.81 1wsj s THR 34 N -0.63 3.36 -0.02 2.17 2.01 -1.26 -0.84 115.64 120.43 1wsj s THR 34 Ca 0.09 -0.77 0.02 0.00 0.31 0.00 0.00 61.69 61.35 1wsj s THR 34 Cb -0.11 -2.40 0.00 0.00 0.01 0.00 0.00 72.50 70.01 1wsj s THR 34 CO 0.01 0.48 -0.07 -0.36 -0.69 0.00 0.00 174.62 173.99 1wsj s PHE 35 N -0.88 0.77 -0.18 4.92 0.08 0.04 -5.01 117.98 117.73 1wsj s PHE 35 Ca 0.14 -0.18 -0.28 0.00 0.12 0.00 0.00 56.93 56.73 1wsj s PHE 35 Cb -0.11 -0.56 0.09 0.00 -0.57 0.00 0.00 43.02 41.87 1wsj s PHE 35 CO 0.04 -0.08 0.82 0.45 -0.10 0.00 0.00 175.22 176.34 1wsj s SER 36 N 0.21 -0.60 -0.18 1.36 0.15 -1.26 -1.02 113.70 112.37 1wsj s SER 36 Ca -0.03 0.92 -0.29 0.00 0.70 0.00 0.00 55.95 57.24 1wsj s SER 36 Cb -0.08 0.85 0.13 0.00 -1.71 0.00 0.00 66.02 65.21 1wsj s SER 36 CO 0.00 -0.36 1.02 0.00 1.20 0.00 0.00 173.24 175.09 1wsj s ALA 37 N -0.42 -1.95 0.14 5.45 0.00 -1.21 -5.01 121.76 118.75 1wsj s ALA 37 Ca -0.03 1.63 0.10 0.00 0.00 0.00 0.00 51.96 53.65 1wsj s ALA 37 Cb -0.03 -0.83 -0.04 0.00 0.00 0.00 0.00 23.12 22.22 1wsj s ALA 37 CO 0.03 -0.30 -0.20 0.20 0.00 0.00 0.00 175.76 175.49 1wsj s GLY 38 N -0.94 1.68 -0.01 0.00 0.00 -1.25 -2.29 107.32 104.50 1wsj s GLY 38 Ca -0.01 -1.44 0.08 0.00 0.00 0.00 0.00 44.72 43.35 1wsj s GLY 38 CO 0.00 -1.43 -0.25 -0.19 0.00 0.00 0.00 173.10 171.23 1wsj s TYR 39 N -1.28 2.24 0.21 1.90 1.51 -0.02 -1.72 117.35 120.19 1wsj s TYR 39 Ca 0.18 -0.42 -0.10 0.00 -1.01 0.00 0.00 57.07 55.73 1wsj s TYR 39 Cb -0.10 -1.43 0.21 0.00 -0.11 0.00 0.00 41.96 40.53 1wsj s TYR 39 CO 0.10 -0.02 1.83 1.79 -1.11 0.00 0.00 175.55 178.14 1wsj h THR 40 N 4.48 1.04 -2.69 -0.71 1.35 -1.29 -2.26 112.91 112.83 1wsj h THR 40 Ca -0.43 -0.27 -0.42 0.00 -0.55 0.00 0.00 66.41 64.75 1wsj h THR 40 Cb 1.13 0.18 -0.38 0.00 -1.73 0.00 0.00 68.15 67.35 1wsj h THR 40 CO 0.47 0.14 -0.70 -0.60 -0.25 0.00 0.00 175.52 174.58 1wsj s ARG 41 N -6.11 0.17 0.00 4.72 3.52 -1.26 -2.82 118.95 117.18 1wsj s ARG 41 Ca -0.13 -0.12 0.00 0.00 -0.13 0.00 0.00 55.73 55.35 1wsj s ARG 41 Cb 0.16 -1.30 0.00 0.00 -1.56 0.00 0.00 34.95 32.25 1wsj s ARG 41 CO 0.76 -0.81 0.00 -2.37 -0.81 0.00 0.00 175.30 172.08 1wsj n THR 42 N 5.29 0.00 -4.12 4.11 5.66 0.28 -4.41 114.28 121.09 1wsj n THR 42 Ca -0.06 0.00 -0.10 0.00 -3.05 0.00 0.00 64.05 60.85 1wsj n THR 42 Cb 0.47 0.00 -0.09 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 -0.85 0.09 0.14 1.09 -4.23 -1.26 -0.28 115.64 110.33 1wsj s THR 43 Ca 0.00 -1.83 -0.18 0.00 -1.18 0.00 0.00 61.69 58.50 1wsj s THR 43 Cb 0.00 -2.05 -0.03 0.00 1.34 0.00 0.00 72.50 71.76 1wsj s THR 43 CO 0.00 -0.40 1.79 -1.13 -0.54 0.00 0.00 174.62 174.34 1wsj h ASN 44 N 2.79 0.33 -0.43 3.99 -1.24 -1.86 -2.04 115.58 117.12 1wsj h ASN 44 Ca -0.35 -0.01 -0.00 0.00 0.71 0.00 0.00 56.30 56.65 1wsj h ASN 44 Cb 1.21 -0.08 -0.02 0.00 0.73 0.00 0.00 38.32 40.16 1wsj h ASN 44 CO 0.57 0.24 0.25 0.78 -1.29 0.00 0.00 177.43 177.98 1wsj h ASN 45 N 0.38 0.52 -0.53 1.15 -0.26 -1.97 -1.67 115.58 113.20 1wsj h ASN 45 Ca 0.10 -0.06 -0.03 0.00 -0.56 0.00 0.00 56.30 55.75 1wsj h ASN 45 Cb -0.04 -0.13 -0.03 0.00 -1.06 0.00 0.00 38.32 37.06 1wsj h ASN 45 CO -0.02 0.43 0.23 0.03 -1.06 0.00 0.00 177.43 177.03 1wsj h ARG 46 N 0.56 0.83 -0.04 0.81 3.08 -1.93 -2.26 114.38 115.42 1wsj h ARG 46 Ca 0.15 -0.12 -0.16 0.00 0.07 0.00 0.00 59.98 59.92 1wsj h ARG 46 Cb 0.01 -0.15 -0.01 0.00 0.08 0.00 0.00 29.97 29.90 1wsj h ARG 46 CO -0.03 0.68 -0.68 0.52 -1.07 0.00 0.00 179.97 179.39 1wsj h MET 47 N 0.82 0.19 -0.25 0.04 2.86 -1.10 -0.79 114.93 116.70 1wsj h MET 47 Ca 0.20 -0.15 -0.12 0.00 -2.06 0.00 0.00 59.70 57.57 1wsj h MET 47 Cb 0.16 0.03 -0.01 0.00 0.06 0.00 0.00 31.60 31.83 1wsj h MET 47 CO -0.02 0.79 -0.36 0.93 1.06 0.00 0.00 176.91 179.31 1wsj h GLU 48 N 0.13 0.54 -0.05 1.72 5.08 -0.91 -1.68 114.58 119.42 1wsj h GLU 48 Ca -0.02 -0.26 -0.01 0.00 -1.00 0.00 0.00 59.36 58.07 1wsj h GLU 48 Cb 1.21 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.45 1wsj h GLU 48 CO 0.10 0.83 -0.03 -0.07 -1.00 0.00 0.00 179.01 178.84 1wsj h LEU 49 N 0.46 0.10 -1.39 1.33 3.38 -1.27 -3.20 115.31 114.72 1wsj h LEU 49 Ca 0.05 -0.43 0.10 0.00 0.09 0.00 0.00 57.88 57.69 1wsj h LEU 49 Cb 0.84 -0.03 -0.05 0.00 0.09 0.00 0.00 40.66 41.51 1wsj h LEU 49 CO 0.07 0.51 0.50 -0.03 0.09 0.00 0.00 178.44 179.58 1wsj h MET 50 N -0.30 0.66 -0.32 1.13 4.05 -0.98 -0.77 114.93 118.40 1wsj h MET 50 Ca 0.01 -0.04 0.00 0.00 -0.28 0.00 0.00 59.70 59.39 1wsj h MET 50 Cb 0.47 -0.15 -0.02 0.00 -0.80 0.00 0.00 31.60 31.11 1wsj h MET 50 CO 0.01 0.44 0.21 0.00 0.23 0.00 0.00 176.91 177.79 1wsj h ALA 51 N 1.61 0.41 -0.30 0.39 0.00 -1.30 0.43 119.26 120.50 1wsj h ALA 51 Ca 0.36 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 55.11 1wsj h ALA 51 Cb 0.48 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1wsj h ALA 51 CO -0.13 -0.13 -0.34 0.00 0.00 0.00 0.00 179.25 178.65 1wsj h ALA 52 N 1.12 0.85 -0.21 0.00 0.00 -1.39 -2.19 119.26 117.43 1wsj h ALA 52 Ca 0.12 -0.42 -0.03 0.00 0.00 0.00 0.00 54.91 54.58 1wsj h ALA 52 Cb -0.05 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1wsj h ALA 52 CO -0.03 0.64 -0.01 0.82 0.00 0.00 0.00 179.25 180.68 1wsj h ILE 53 N 0.55 1.26 -0.47 0.00 2.04 -0.84 -2.08 117.51 117.97 1wsj h ILE 53 Ca 0.06 -0.90 -0.11 0.00 1.00 0.00 0.00 64.86 64.91 1wsj h ILE 53 Cb 0.85 1.44 -0.01 0.00 -0.74 0.00 0.00 36.82 38.36 1wsj h ILE 53 CO 0.07 0.28 -0.14 0.58 0.00 0.00 0.00 178.15 178.93 1wsj h VAL 54 N 0.13 1.27 0.01 1.67 2.07 -0.93 -1.25 116.25 119.22 1wsj h VAL 54 Ca 0.06 -1.28 -0.00 0.00 0.82 0.00 0.00 66.70 66.30 1wsj h VAL 54 Cb 0.41 1.12 0.00 0.00 -1.52 0.00 0.00 31.29 31.30 1wsj h VAL 54 CO 0.01 0.44 -0.00 0.00 0.02 0.00 0.00 177.57 178.04 1wsj h ALA 55 N 0.87 -0.01 -0.46 1.67 0.00 -1.40 -1.77 119.26 118.15 1wsj h ALA 55 Ca 0.11 -0.07 -0.10 0.00 0.00 0.00 0.00 54.91 54.85 1wsj h ALA 55 Cb 0.70 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 1wsj h ALA 55 CO 0.05 -0.44 -0.12 -0.07 0.00 0.00 0.00 179.25 178.67 1wsj h LEU 56 N -0.15 0.85 -0.47 0.00 3.38 -1.40 -2.22 115.31 115.29 1wsj h LEU 56 Ca -0.00 -0.27 0.00 0.00 0.09 0.00 0.00 57.88 57.70 1wsj h LEU 56 Cb 0.15 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.67 1wsj h LEU 56 CO 0.00 0.98 0.00 -0.62 0.09 0.00 0.00 178.44 178.90 1wsj n GLU 57 N -4.15 0.15 0.23 1.13 1.02 -0.47 -1.80 120.64 116.75 1wsj n GLU 57 Ca 0.01 0.36 0.12 0.00 -0.02 0.00 0.00 57.16 57.63 1wsj n GLU 57 Cb 0.38 -1.77 0.40 0.00 -0.02 0.00 0.00 31.44 30.44 1wsj n GLU 57 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wsj h ALA 58 N 2.35 0.97 -2.07 0.62 0.00 -0.66 -3.42 119.26 117.04 1wsj h ALA 58 Ca 0.00 -0.13 -0.58 0.00 0.00 0.00 0.00 54.91 54.21 1wsj h ALA 58 Cb 0.36 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.07 1wsj h ALA 58 CO 0.00 0.17 0.84 -0.51 0.00 0.00 0.00 179.25 179.75 1wsj s LEU 59 N -6.43 4.08 -0.39 0.00 1.43 -0.74 -4.93 118.68 111.71 1wsj s LEU 59 Ca 0.03 1.40 0.03 0.00 -1.03 0.00 0.00 54.13 54.56 1wsj s LEU 59 Cb 0.08 -3.54 0.57 0.00 0.03 0.00 0.00 46.19 43.33 1wsj s LEU 59 CO 0.63 -0.74 1.79 0.29 0.23 0.00 0.00 176.35 178.54 1wsj n LYS 60 N 6.52 2.07 -3.55 1.70 4.76 -1.26 -4.91 118.16 123.48 1wsj n LYS 60 Ca 0.13 -2.57 -0.07 0.00 -2.87 0.00 0.00 58.31 52.92 1wsj n LYS 60 Cb 0.46 -2.01 -0.03 0.00 -1.84 0.00 0.00 35.03 31.61 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 -2.82 0.56 0.15 1.97 -1.05 -1.26 -5.12 118.70 111.13 1wsj s GLU 61 Ca 0.49 -0.15 -0.31 0.00 -0.15 0.00 0.00 54.97 54.84 1wsj s GLU 61 Cb 0.41 0.26 -0.10 0.00 -0.44 0.00 0.00 34.13 34.26 1wsj s GLU 61 CO 0.09 -0.23 1.73 -1.01 0.95 0.00 0.00 175.26 176.78 1wsj s HIS 62 N -2.47 2.58 0.23 4.83 3.76 -1.26 -4.97 115.29 118.00 1wsj s HIS 62 Ca 0.06 0.25 0.03 0.00 -0.15 0.00 0.00 55.06 55.25 1wsj s HIS 62 Cb -0.01 -4.09 -0.05 0.00 1.11 0.00 0.00 32.58 29.54 1wsj s HIS 62 CO -0.06 -4.30 0.00 0.00 -0.85 0.00 0.00 174.74 169.53 1wsj s GLU 64 N -3.87 3.90 -0.08 0.00 2.02 0.45 -1.49 118.70 119.64 1wsj s GLU 64 Ca 0.29 -0.35 0.05 0.00 0.02 0.00 0.00 54.97 54.98 1wsj s GLU 64 Cb 0.06 -3.56 -0.01 0.00 0.10 0.00 0.00 34.13 30.72 1wsj s GLU 64 CO 0.09 -0.14 -0.24 0.08 0.02 0.00 0.00 175.26 175.07 1wsj s VAL 65 N 1.61 2.11 -0.45 2.63 1.01 0.15 -0.02 120.40 127.45 1wsj s VAL 65 Ca 0.07 -1.03 -0.07 0.00 0.00 0.00 0.00 61.98 60.95 1wsj s VAL 65 Cb -0.15 -1.78 0.12 0.00 0.00 0.00 0.00 36.38 34.56 1wsj s VAL 65 CO 0.08 0.57 0.30 -0.63 0.00 0.00 0.00 175.10 175.42 1wsj s ILE 66 N 0.04 3.90 -0.31 2.22 1.01 -0.53 0.71 121.20 128.25 1wsj s ILE 66 Ca -0.10 -1.86 -0.10 0.00 0.00 0.00 0.00 60.65 58.59 1wsj s ILE 66 Cb -0.15 -3.60 -0.02 0.00 0.01 0.00 0.00 42.46 38.70 1wsj s ILE 66 CO 0.06 -0.74 0.17 -0.22 0.00 0.00 0.00 174.94 174.21 1wsj s LEU 67 N 1.29 4.14 -0.22 2.97 0.20 -0.46 -0.58 118.68 126.02 1wsj s LEU 67 Ca 0.06 -0.42 -0.06 0.00 0.69 0.00 0.00 54.13 54.40 1wsj s LEU 67 Cb -0.25 -2.04 -0.03 0.00 -0.43 0.00 0.00 46.19 43.45 1wsj s LEU 67 CO -0.02 -0.17 0.03 -0.55 -0.29 0.00 0.00 176.35 175.35 1wsj s SER 68 N 1.65 4.99 -0.01 3.68 0.15 0.14 -0.98 113.70 123.33 1wsj s SER 68 Ca 0.05 -0.19 -0.17 0.00 0.70 0.00 0.00 55.95 56.34 1wsj s SER 68 Cb -0.17 -1.87 0.03 0.00 -1.71 0.00 0.00 66.02 62.30 1wsj s SER 68 CO 0.07 0.03 0.36 0.28 1.20 0.00 0.00 173.24 175.18 1wsj s THR 69 N 1.23 0.05 -2.66 6.45 -1.32 -0.95 -2.26 115.64 116.19 1wsj s THR 69 Ca 0.04 -0.44 0.24 0.00 -1.21 0.00 0.00 61.69 60.32 1wsj s THR 69 Cb -0.15 -0.72 0.35 0.00 -1.51 0.00 0.00 72.50 70.48 1wsj s THR 69 CO 0.02 -0.24 1.41 -0.90 -2.21 0.00 0.00 174.62 172.70 1wsj n ASP 70 N 1.09 2.80 -4.55 8.08 5.68 -1.26 -2.33 116.55 126.06 1wsj n ASP 70 Ca -0.21 -1.90 -0.36 0.00 -0.50 0.00 0.00 54.79 51.82 1wsj n ASP 70 Cb 0.57 -0.10 -0.03 0.00 -1.14 0.00 0.00 41.12 40.41 1wsj n ASP 70 CO 0.00 0.00 0.00 -0.55 -1.33 0.00 0.00 177.20 175.32 1wsj s SER 71 N -1.76 4.49 0.55 -1.12 0.15 -1.26 -4.79 113.70 109.96 1wsj s SER 71 Ca 0.34 1.04 0.29 0.00 0.70 0.00 0.00 55.95 58.32 1wsj s SER 71 Cb 0.21 -2.50 1.59 0.00 -1.71 0.00 0.00 66.02 63.60 1wsj s SER 71 CO 0.31 -2.85 2.12 -0.61 1.20 0.00 0.00 173.24 173.41 1wsj h GLN 72 N 19.28 0.00 -0.10 5.44 4.15 -1.95 -1.03 115.11 140.89 1wsj h GLN 72 Ca -0.24 0.00 -0.06 0.00 0.77 0.00 0.00 58.65 59.12 1wsj h GLN 72 Cb 1.26 0.00 -0.00 0.00 0.21 0.00 0.00 27.48 28.95 1wsj h GLN 72 CO 1.16 0.08 -0.15 -0.92 -1.93 0.00 0.00 178.83 177.07 1wsj h TYR 73 N 0.00 0.36 -0.35 3.99 3.20 -1.99 -1.46 116.97 120.72 1wsj h TYR 73 Ca -0.00 -0.12 -0.08 0.00 3.14 0.00 0.00 58.73 61.67 1wsj h TYR 73 Cb 0.26 -0.07 -0.01 0.00 1.54 0.00 0.00 36.73 38.45 1wsj h TYR 73 CO 0.00 0.75 -0.08 0.28 -1.64 0.00 0.00 178.16 177.47 1wsj h VAL 74 N -0.14 1.28 -0.23 1.81 2.07 -1.82 -2.85 116.25 116.36 1wsj h VAL 74 Ca 0.01 -1.14 0.04 0.00 0.82 0.00 0.00 66.70 66.43 1wsj h VAL 74 Cb 0.71 1.31 -0.04 0.00 -1.52 0.00 0.00 31.29 31.75 1wsj h VAL 74 CO 0.04 0.37 -0.04 -0.09 0.02 0.00 0.00 177.57 177.87 1wsj h ARG 75 N 0.46 0.03 -0.80 1.57 2.43 -1.24 -0.80 114.38 116.02 1wsj h ARG 75 Ca 0.09 -0.00 0.17 0.00 -0.81 0.00 0.00 59.98 59.43 1wsj h ARG 75 Cb 0.58 -0.01 -0.11 0.00 -0.42 0.00 0.00 29.97 30.02 1wsj h ARG 75 CO 0.03 0.02 0.30 1.96 -1.51 0.00 0.00 179.97 180.77 1wsj h GLN 76 N 0.03 0.38 -0.02 0.20 1.08 -1.16 -1.93 115.11 113.69 1wsj h GLN 76 Ca 0.11 -0.02 -0.08 0.00 -1.45 0.00 0.00 58.65 57.21 1wsj h GLN 76 Cb 0.16 -0.09 0.01 0.00 -0.05 0.00 0.00 27.48 27.51 1wsj h GLN 76 CO -0.22 0.25 -0.29 0.78 -0.95 0.00 0.00 178.83 178.40 1wsj h GLY 77 N 0.39 0.25 0.59 3.46 0.00 -1.16 -3.26 103.07 103.34 1wsj h GLY 77 Ca 0.46 -0.41 0.08 0.00 0.00 0.00 0.00 47.33 47.47 1wsj h GLY 77 CO -0.47 0.36 0.48 -2.22 0.00 0.00 0.00 176.54 174.68 1wsj h ILE 78 N -0.38 0.95 -0.91 2.60 1.08 -0.88 -1.50 117.51 118.47 1wsj h ILE 78 Ca -0.03 -0.28 -0.60 0.00 -0.39 0.00 0.00 64.86 63.55 1wsj h ILE 78 Cb 1.00 0.05 -0.26 0.00 -3.07 0.00 0.00 36.82 34.54 1wsj h ILE 78 CO 0.06 0.15 0.78 0.35 -0.69 0.00 0.00 178.15 178.80 1wsj n THR 79 N -4.72 3.44 0.00 -0.27 -2.24 -0.75 -4.78 114.28 104.96 1wsj n THR 79 Ca 0.13 -2.61 0.00 0.00 -2.27 0.00 0.00 64.05 59.30 1wsj n THR 79 Cb 0.24 -1.12 0.00 0.00 -2.10 0.00 0.00 70.33 67.35 1wsj n THR 79 CO 0.00 0.00 0.00 1.67 -0.57 0.00 0.00 175.07 176.17 1wsj n GLN 80 N -0.72 0.00 0.06 -0.78 7.27 -1.06 -4.99 117.38 117.15 1wsj n GLN 80 Ca 0.57 0.00 -0.13 0.00 0.07 0.00 0.00 57.00 57.51 1wsj n GLN 80 Cb 0.74 0.00 -0.09 0.00 2.41 0.00 0.00 30.24 33.30 1wsj n GLN 80 CO 0.00 0.00 0.00 -1.49 0.07 0.00 0.00 177.06 175.64 1wsj h TRP 81 N 0.00 -0.16 -0.07 3.69 6.55 -1.68 -3.37 115.95 120.92 1wsj h TRP 81 Ca 0.00 -0.00 0.02 0.00 0.95 0.00 0.00 58.89 59.85 1wsj h TRP 81 Cb 0.00 0.05 -0.01 0.00 -0.86 0.00 0.00 29.16 28.34 1wsj h TRP 81 CO 0.00 0.25 -0.00 1.51 -1.05 0.00 0.00 178.44 179.15 1wsj n ILE 82 N -4.97 -0.03 0.00 1.49 0.13 -0.59 0.14 119.36 115.54 1wsj n ILE 82 Ca -0.09 0.15 -0.08 0.00 -1.10 0.00 0.00 62.75 61.63 1wsj n ILE 82 Cb 0.25 -0.21 -0.13 0.00 -0.84 0.00 0.00 39.64 38.71 1wsj n ILE 82 CO 0.00 0.00 0.00 1.12 2.80 0.00 0.00 176.55 180.47 1wsj h HIS 83 N 0.00 0.00 -0.30 9.51 2.07 -1.83 -3.35 115.15 121.25 1wsj h HIS 83 Ca 0.04 0.00 0.03 0.00 -2.85 0.00 0.00 60.37 57.59 1wsj h HIS 83 Cb 0.07 0.00 -0.02 0.00 2.57 0.00 0.00 27.41 30.04 1wsj h HIS 83 CO -0.04 0.96 0.20 -0.91 -3.07 0.00 0.00 177.93 175.08 1wsj h ASN 84 N 0.00 0.25 -0.25 3.10 2.35 0.11 -2.30 115.58 118.84 1wsj h ASN 84 Ca -0.22 -0.00 -0.19 0.00 -0.55 0.00 0.00 56.30 55.33 1wsj h ASN 84 Cb 1.93 -0.06 0.00 0.00 0.05 0.00 0.00 38.32 40.24 1wsj h ASN 84 CO 0.09 0.18 -0.60 -0.50 -1.65 0.00 0.00 177.43 174.94 1wsj h TRP 85 N 0.29 1.09 0.00 1.19 6.55 -1.64 0.32 115.95 123.75 1wsj h TRP 85 Ca 0.12 -0.41 0.00 0.00 0.95 0.00 0.00 58.89 59.55 1wsj h TRP 85 Cb 0.13 -0.19 0.00 0.00 -0.86 0.00 0.00 29.16 28.24 1wsj h TRP 85 CO -0.00 1.24 0.00 1.63 -1.05 0.00 0.00 178.44 180.26 1wsj n LYS 86 N -4.00 0.09 0.00 0.49 5.02 -0.87 -1.10 118.16 117.79 1wsj n LYS 86 Ca -0.05 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.24 1wsj n LYS 86 Cb 0.66 -1.18 0.00 0.00 -0.02 0.00 0.00 35.03 34.49 1wsj n LYS 86 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1wsj n ALA 87 N -0.68 0.00 -1.24 7.82 0.00 -1.13 -4.83 120.51 120.45 1wsj n ALA 87 Ca 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.41 1wsj n ALA 87 Cb 0.00 0.00 0.23 0.00 0.00 0.00 0.00 19.45 19.68 1wsj n ALA 87 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1wsj n ARG 88 N 0.00 2.47 -3.65 0.00 0.00 0.11 -4.94 116.66 110.65 1wsj n ARG 88 Ca 0.00 -3.06 -0.28 0.00 -0.00 0.00 0.00 57.85 54.52 1wsj n ARG 88 Cb 0.00 -1.93 0.01 0.00 0.00 0.00 0.00 32.46 30.54 1wsj n ARG 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1wsj n GLY 89 N -0.82 -0.49 4.48 5.14 0.00 -0.80 -1.99 105.19 110.71 1wsj n GLY 89 Ca 0.35 0.15 -0.42 0.00 0.00 0.00 0.00 46.02 46.10 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 -4.41 -1.25 -4.29 1.61 7.02 -0.26 -4.91 117.44 110.96 1wsj n TRP 90 Ca 0.01 0.70 -0.27 0.00 -1.02 0.00 0.00 57.50 56.92 1wsj n TRP 90 Cb 0.54 -2.00 -0.09 0.00 -2.42 0.00 0.00 31.31 27.34 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 -7.18 2.06 0.66 -0.99 -0.14 -0.84 -2.14 119.74 111.17 1wsj s LYS 91 Ca 0.82 -1.26 -0.01 0.00 -1.36 0.00 0.00 55.97 54.16 1wsj s LYS 91 Cb -0.47 -2.16 0.09 0.00 -1.68 0.00 0.00 37.83 33.60 1wsj s LYS 91 CO 1.00 0.44 0.92 0.99 -0.76 0.00 0.00 175.35 177.94 1wsj s THR 92 N -1.69 2.34 0.33 2.17 2.01 0.14 -4.83 115.64 116.11 1wsj s THR 92 Ca 0.25 -0.59 0.08 0.00 0.31 0.00 0.00 61.69 61.74 1wsj s THR 92 Cb -0.09 -2.74 0.32 0.00 0.01 0.00 0.00 72.50 70.00 1wsj s THR 92 CO 0.15 0.00 1.81 0.00 -0.69 0.00 0.00 174.62 175.89 1wsj h ALA 93 N -0.32 1.79 0.00 7.40 0.00 -2.00 0.53 119.26 126.66 1wsj h ALA 93 Ca -0.39 0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.57 1wsj h ALA 93 Cb 1.28 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.98 1wsj h ALA 93 CO 0.46 -0.11 0.00 -0.40 0.00 0.00 0.00 179.25 179.20 1wsj n ASP 94 N -4.66 0.00 0.00 0.00 3.85 -1.26 -4.83 116.55 109.65 1wsj n ASP 94 Ca 0.21 -1.03 0.00 0.00 -0.71 0.00 0.00 54.79 53.26 1wsj n ASP 94 Cb 0.56 0.00 0.00 0.00 -1.35 0.00 0.00 41.12 40.33 1wsj n ASP 94 CO 0.00 0.00 0.00 0.29 -1.01 0.00 0.00 177.20 176.48 1wsj n LYS 95 N -0.81 -0.57 -3.30 0.11 4.76 0.19 -5.01 118.16 113.52 1wsj n LYS 95 Ca 0.11 0.14 -0.32 0.00 -2.87 0.00 0.00 58.31 55.37 1wsj n LYS 95 Cb 0.05 -3.59 -0.06 0.00 -1.84 0.00 0.00 35.03 29.59 1wsj n LYS 95 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1wsj s LYS 96 N -0.61 3.87 0.34 1.97 -0.14 -1.25 -4.66 119.74 119.26 1wsj s LYS 96 Ca 0.00 0.42 -0.29 0.00 -1.36 0.00 0.00 55.97 54.74 1wsj s LYS 96 Cb 0.00 -2.56 -0.11 0.00 -1.68 0.00 0.00 37.83 33.48 1wsj s LYS 96 CO 0.00 0.25 1.46 -2.14 -0.76 0.00 0.00 175.35 174.16 1wsj s PRO 97 N -2.91 4.18 0.76 -1.68 0.02 -1.26 0.25 135.00 134.36 1wsj s PRO 97 Ca 0.50 2.47 -0.14 0.00 0.02 0.00 0.00 61.00 63.85 1wsj s PRO 97 Cb -0.11 -3.01 0.05 0.00 0.02 0.00 0.00 34.50 31.45 1wsj s PRO 97 CO 0.20 -0.47 1.20 0.14 -0.33 0.00 0.00 177.00 177.74 1wsj s VAL 98 N -0.80 2.30 0.31 3.83 -7.23 -0.91 -4.78 120.40 113.11 1wsj s VAL 98 Ca 0.55 0.14 -0.30 0.00 -1.81 0.00 0.00 61.98 60.56 1wsj s VAL 98 Cb -0.45 -2.63 -0.12 0.00 0.56 0.00 0.00 36.38 33.74 1wsj s VAL 98 CO 0.56 -0.09 1.55 1.17 -0.31 0.00 0.00 175.10 177.98 1wsj n LYS 99 N -2.96 2.62 -3.38 4.82 4.81 -1.26 -2.42 118.16 120.38 1wsj n LYS 99 Ca 0.13 0.93 -0.24 0.00 -0.87 0.00 0.00 58.31 58.25 1wsj n LYS 99 Cb 0.51 -2.68 0.02 0.00 0.02 0.00 0.00 35.03 32.89 1wsj n LYS 99 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 1wsj n ASN 100 N 1.80 -4.76 -0.23 3.14 3.02 -1.26 -4.86 115.26 112.10 1wsj n ASN 100 Ca 0.07 -0.44 0.13 0.00 -0.03 0.00 0.00 54.58 54.31 1wsj n ASN 100 Cb 0.37 -3.87 0.43 0.00 -0.61 0.00 0.00 39.78 36.10 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 -1.38 0.81 -0.72 2.41 3.04 -1.84 -2.38 116.25 116.19 1wsj h VAL 101 Ca -0.50 -0.20 -0.02 0.00 -1.01 0.00 0.00 66.70 64.98 1wsj h VAL 101 Cb 1.33 0.18 -0.03 0.00 -2.01 0.00 0.00 31.29 30.76 1wsj h VAL 101 CO 0.57 0.11 0.37 -2.24 -1.01 0.00 0.00 177.57 175.37 1wsj h ASP 102 N 0.58 0.92 0.90 3.17 2.03 -1.89 -2.03 116.42 120.11 1wsj h ASP 102 Ca 0.42 -0.11 -0.16 0.00 -0.73 0.00 0.00 57.03 56.44 1wsj h ASP 102 Cb 0.79 -0.24 -0.02 0.00 -0.83 0.00 0.00 39.33 39.03 1wsj h ASP 102 CO -0.17 0.77 -0.77 -0.07 -1.03 0.00 0.00 179.24 177.97 1wsj h LEU 103 N 1.00 0.00 -0.53 0.15 3.38 -1.83 -3.00 115.31 114.48 1wsj h LEU 103 Ca 0.25 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 58.15 1wsj h LEU 103 Cb 0.08 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.81 1wsj h LEU 103 CO -0.04 0.77 0.04 -0.50 0.09 0.00 0.00 178.44 178.81 1wsj h TRP 104 N 0.00 0.97 -0.01 1.13 4.06 -1.09 0.46 115.95 121.47 1wsj h TRP 104 Ca -0.01 -0.15 -0.11 0.00 2.06 0.00 0.00 58.89 60.68 1wsj h TRP 104 Cb 1.43 -0.26 -0.01 0.00 -1.00 0.00 0.00 29.16 29.32 1wsj h TRP 104 CO 0.00 0.88 -0.50 1.96 -3.56 0.00 0.00 178.44 177.22 1wsj h GLN 105 N 0.78 0.02 -0.20 0.49 4.20 -1.42 0.20 115.11 119.18 1wsj h GLN 105 Ca 0.15 -0.01 -0.21 0.00 0.06 0.00 0.00 58.65 58.64 1wsj h GLN 105 Cb 0.47 0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.26 1wsj h GLN 105 CO 0.02 0.52 -0.69 -0.09 -0.67 0.00 0.00 178.83 177.92 1wsj h ARG 106 N 0.02 0.80 0.07 1.46 2.43 -1.34 -1.14 114.38 116.69 1wsj h ARG 106 Ca -0.00 -0.60 -0.00 0.00 -0.81 0.00 0.00 59.98 58.56 1wsj h ARG 106 Cb 0.89 0.11 0.00 0.00 -0.42 0.00 0.00 29.97 30.55 1wsj h ARG 106 CO 0.07 1.22 -0.03 1.25 -1.51 0.00 0.00 179.97 180.96 1wsj h LEU 107 N 0.58 -0.08 -1.61 3.80 5.85 -0.65 -2.61 115.31 120.58 1wsj h LEU 107 Ca -0.03 -0.31 0.15 0.00 0.84 0.00 0.00 57.88 58.53 1wsj h LEU 107 Cb 1.31 0.02 -0.05 0.00 0.37 0.00 0.00 40.66 42.31 1wsj h LEU 107 CO 0.14 0.28 0.49 -0.78 -0.34 0.00 0.00 178.44 178.23 1wsj h ASP 108 N -0.44 0.36 -0.38 1.25 1.82 -0.61 0.23 116.42 118.65 1wsj h ASP 108 Ca -0.01 0.02 -0.05 0.00 -0.39 0.00 0.00 57.03 56.60 1wsj h ASP 108 Cb 0.38 -0.05 -0.01 0.00 0.68 0.00 0.00 39.33 40.33 1wsj h ASP 108 CO 0.02 0.19 0.05 0.00 -1.61 0.00 0.00 179.24 177.88 1wsj h ALA 109 N 1.65 0.51 -0.64 -0.78 0.00 -1.01 -2.58 119.26 116.41 1wsj h ALA 109 Ca 0.36 -0.22 -0.09 0.00 0.00 0.00 0.00 54.91 54.95 1wsj h ALA 109 Cb 0.85 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.47 1wsj h ALA 109 CO -0.11 0.24 0.04 0.00 0.00 0.00 0.00 179.25 179.43 1wsj h ALA 110 N 0.91 0.87 -0.16 0.00 0.00 -0.52 -3.16 119.26 117.19 1wsj h ALA 110 Ca 0.11 -0.30 0.05 0.00 0.00 0.00 0.00 54.91 54.78 1wsj h ALA 110 Cb 0.40 -0.24 -0.06 0.00 0.00 0.00 0.00 17.79 17.88 1wsj h ALA 110 CO 0.01 0.67 -0.28 -0.07 0.00 0.00 0.00 179.25 179.59 1wsj h LEU 111 N 1.01 -0.87 0.00 0.00 3.38 -0.40 -2.08 115.31 116.34 1wsj h LEU 111 Ca 0.19 0.14 0.00 0.00 0.09 0.00 0.00 57.88 58.29 1wsj h LEU 111 Cb 0.52 0.38 0.00 0.00 0.09 0.00 0.00 40.66 41.65 1wsj h LEU 111 CO 0.02 -0.32 0.01 0.61 0.09 0.00 0.00 178.44 178.85 1wsj n GLY 112 N -1.39 -0.45 0.11 0.83 0.00 -1.00 -2.06 105.19 101.24 1wsj n GLY 112 Ca -0.02 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.11 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 -1.45 0.32 -4.18 1.61 1.13 -0.78 -4.98 117.38 109.05 1wsj n GLN 113 Ca 0.00 -0.22 -0.11 0.00 -1.94 0.00 0.00 57.00 54.73 1wsj n GLN 113 Cb 0.01 -1.50 -0.10 0.00 0.11 0.00 0.00 30.24 28.76 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 -2.83 0.99 -0.48 1.08 3.76 -0.87 -4.27 115.29 112.66 1wsj s HIS 114 Ca 0.14 -1.25 -0.17 0.00 -0.15 0.00 0.00 55.06 53.63 1wsj s HIS 114 Cb 0.18 -0.53 0.06 0.00 1.11 0.00 0.00 32.58 33.39 1wsj s HIS 114 CO 0.69 -0.51 0.51 -0.65 -0.85 0.00 0.00 174.74 173.93 1wsj s GLN 115 N -4.06 3.06 -0.15 1.40 -0.21 -0.55 -4.97 119.66 114.18 1wsj s GLN 115 Ca 0.28 -1.05 -0.04 0.00 0.02 0.00 0.00 55.36 54.57 1wsj s GLN 115 Cb 0.07 -4.09 -0.03 0.00 1.00 0.00 0.00 33.01 29.96 1wsj s GLN 115 CO 0.05 -1.09 -0.03 0.42 -2.12 0.00 0.00 175.29 172.52 1wsj s ILE 116 N 2.17 3.94 -0.36 1.08 1.01 -1.26 0.35 121.20 128.12 1wsj s ILE 116 Ca 0.10 -0.34 -0.08 0.00 0.00 0.00 0.00 60.65 60.33 1wsj s ILE 116 Cb -0.21 -2.72 0.04 0.00 0.01 0.00 0.00 42.46 39.58 1wsj s ILE 116 CO 0.10 0.50 0.16 -0.75 0.00 0.00 0.00 174.94 174.95 1wsj s LYS 117 N 0.30 2.66 0.14 2.79 2.47 0.22 -4.96 119.74 123.35 1wsj s LYS 117 Ca -0.03 -1.21 -0.26 0.00 -1.56 0.00 0.00 55.97 52.90 1wsj s LYS 117 Cb -0.14 -3.60 -0.07 0.00 -1.46 0.00 0.00 37.83 32.56 1wsj s LYS 117 CO 0.03 -0.73 0.81 -1.58 0.16 0.00 0.00 175.35 174.04 1wsj s TRP 118 N 1.44 3.86 -0.33 4.03 0.52 -1.26 -1.36 118.94 125.85 1wsj s TRP 118 Ca 0.00 1.65 0.01 0.00 0.02 0.00 0.00 56.10 57.78 1wsj s TRP 118 Cb -0.20 -2.84 0.10 0.00 -1.15 0.00 0.00 33.47 29.38 1wsj s TRP 118 CO 0.04 0.41 0.09 -1.21 0.02 0.00 0.00 176.95 176.31 1wsj s GLU 119 N -0.75 1.04 -0.14 4.98 2.02 -0.15 -4.93 118.70 120.77 1wsj s GLU 119 Ca 0.38 -1.45 -0.27 0.00 0.02 0.00 0.00 54.97 53.65 1wsj s GLU 119 Cb -0.23 -2.46 -0.01 0.00 0.10 0.00 0.00 34.13 31.53 1wsj s GLU 119 CO 0.26 -0.99 0.91 -1.58 0.02 0.00 0.00 175.26 173.89 1wsj s TRP 120 N 1.24 3.47 0.32 1.61 0.52 -1.26 -2.23 118.94 122.61 1wsj s TRP 120 Ca 0.11 1.41 0.03 0.00 0.02 0.00 0.00 56.10 57.66 1wsj s TRP 120 Cb -0.19 -3.09 -0.01 0.00 -1.15 0.00 0.00 33.47 29.04 1wsj s TRP 120 CO -0.17 -0.23 0.09 1.33 0.02 0.00 0.00 176.95 178.00 1wsj n VAL 121 N 4.63 0.00 -2.74 4.03 0.24 -0.98 -4.97 118.33 118.53 1wsj n VAL 121 Ca 0.06 -1.80 -0.09 0.00 -2.04 0.00 0.00 64.34 60.47 1wsj n VAL 121 Cb 0.49 0.60 0.08 0.00 -1.47 0.00 0.00 33.84 33.54 1wsj n VAL 121 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 1wsj n LYS 122 N -0.74 1.13 -1.67 7.34 5.02 -1.26 -4.23 118.16 123.74 1wsj n LYS 122 Ca -0.06 -2.24 0.00 0.00 -2.02 0.00 0.00 58.31 53.99 1wsj n LYS 122 Cb 0.47 -0.64 0.00 0.00 -0.02 0.00 0.00 35.03 34.84 1wsj n LYS 122 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1wsj n ALA 125 N -0.20 -1.32 -0.79 7.82 0.00 -1.26 -5.08 120.51 119.67 1wsj n ALA 125 Ca 0.04 0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.64 1wsj n ALA 125 Cb 0.79 -0.82 0.00 0.00 0.00 0.00 0.00 19.45 19.42 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 0.95 0.73 2.23 0.00 0.00 -1.26 -4.95 105.19 102.90 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 -2.44 -0.51 -0.37 1.61 -0.00 -1.26 -4.99 115.22 107.26 1wsj n HIS 127 Ca 0.00 -3.49 0.04 0.00 -0.00 0.00 0.00 57.72 54.27 1wsj n HIS 127 Cb 0.00 -0.22 0.19 0.00 -0.00 0.00 0.00 29.99 29.96 1wsj n HIS 127 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.34 174.99 1wsj h PRO 128 N 4.26 1.11 -0.38 -0.41 0.11 -2.00 -2.49 132.00 132.20 1wsj h PRO 128 Ca 0.10 -0.07 -0.11 0.00 0.11 0.00 0.00 66.00 66.03 1wsj h PRO 128 Cb 0.89 -0.25 -0.01 0.00 0.11 0.00 0.00 31.00 31.73 1wsj h PRO 128 CO 0.44 0.73 -0.21 0.93 -0.21 0.00 0.00 178.00 179.69 1wsj h GLU 129 N 1.14 0.73 0.00 1.05 3.07 -1.99 -1.56 114.58 117.03 1wsj h GLU 129 Ca 0.45 -0.29 -0.08 0.00 -0.50 0.00 0.00 59.36 58.95 1wsj h GLU 129 Cb 0.24 -0.04 -0.01 0.00 -0.84 0.00 0.00 28.75 28.10 1wsj h GLU 129 CO -0.19 0.88 -0.36 -0.91 -1.40 0.00 0.00 179.01 177.03 1wsj h ASN 130 N 0.65 0.00 -0.08 1.42 4.21 -1.85 -2.21 115.58 117.72 1wsj h ASN 130 Ca 0.09 0.00 -0.22 0.00 1.21 0.00 0.00 56.30 57.38 1wsj h ASN 130 Cb 0.70 0.00 0.01 0.00 -1.12 0.00 0.00 38.32 37.91 1wsj h ASN 130 CO 0.05 0.36 -0.80 -0.33 -1.29 0.00 0.00 177.43 175.43 1wsj h GLU 131 N 0.00 0.74 -0.22 0.81 5.08 -1.05 -2.27 114.58 117.66 1wsj h GLU 131 Ca -0.00 -0.62 -0.05 0.00 -1.00 0.00 0.00 59.36 57.68 1wsj h GLU 131 Cb 0.82 0.13 -0.01 0.00 0.50 0.00 0.00 28.75 30.19 1wsj h GLU 131 CO 0.05 1.23 -0.10 0.00 -1.00 0.00 0.00 179.01 179.18 1wsj h ARG 132 N 0.50 0.35 -0.37 2.33 3.08 -1.06 -0.98 114.38 118.24 1wsj h ARG 132 Ca -0.06 -0.08 -0.10 0.00 0.07 0.00 0.00 59.98 59.81 1wsj h ARG 132 Cb 1.42 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 31.41 1wsj h ARG 132 CO 0.16 0.47 -0.15 0.00 -1.07 0.00 0.00 179.97 179.37 1wsj h ASP 134 N 0.55 0.78 -0.69 0.00 1.82 -0.95 0.51 116.42 118.43 1wsj h ASP 134 Ca 0.09 -0.08 -0.08 0.00 -0.39 0.00 0.00 57.03 56.57 1wsj h ASP 134 Cb 0.69 -0.20 -0.03 0.00 0.68 0.00 0.00 39.33 40.48 1wsj h ASP 134 CO 0.05 0.63 0.13 -0.33 -1.61 0.00 0.00 179.24 178.11 1wsj h GLU 135 N 0.86 1.13 -0.67 0.28 5.08 -1.02 -1.26 114.58 118.97 1wsj h GLU 135 Ca 0.23 -0.29 -0.06 0.00 -1.00 0.00 0.00 59.36 58.23 1wsj h GLU 135 Cb 0.01 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.09 1wsj h GLU 135 CO -0.04 1.02 0.18 -0.07 -1.00 0.00 0.00 179.01 179.10 1wsj h LEU 136 N 1.06 1.01 0.13 1.33 3.38 -0.51 -1.15 115.31 120.56 1wsj h LEU 136 Ca 0.21 -0.22 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 1wsj h LEU 136 Cb 0.42 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.91 1wsj h LEU 136 CO 0.01 0.97 -0.06 0.00 0.09 0.00 0.00 178.44 179.44 1wsj h ALA 137 N 1.08 -0.18 -0.65 1.53 0.00 -0.65 -1.32 119.26 119.07 1wsj h ALA 137 Ca 0.21 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1wsj h ALA 137 Cb 0.34 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.17 1wsj h ALA 137 CO -0.00 -0.48 0.37 0.00 0.00 0.00 0.00 179.25 179.15 1wsj h ARG 138 N -0.43 0.88 -0.45 0.00 3.08 -1.19 0.17 114.38 116.44 1wsj h ARG 138 Ca -0.02 -0.08 -0.06 0.00 0.07 0.00 0.00 59.98 59.89 1wsj h ARG 138 Cb 0.34 -0.18 -0.02 0.00 0.08 0.00 0.00 29.97 30.19 1wsj h ARG 138 CO 0.03 0.63 0.05 0.00 -1.07 0.00 0.00 179.97 179.61 1wsj h ALA 139 N 1.52 0.60 -0.41 0.04 0.00 -1.16 -2.36 119.26 117.49 1wsj h ALA 139 Ca 0.23 -0.24 -0.08 0.00 0.00 0.00 0.00 54.91 54.82 1wsj h ALA 139 Cb -0.01 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 1wsj h ALA 139 CO -0.04 0.34 -0.09 0.00 0.00 0.00 0.00 179.25 179.46 1wsj h ALA 140 N 0.93 1.08 0.00 0.00 0.00 -0.36 -2.64 119.26 118.26 1wsj h ALA 140 Ca 0.13 -0.30 -0.05 0.00 0.00 0.00 0.00 54.91 54.70 1wsj h ALA 140 Cb 0.42 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1wsj h ALA 140 CO 0.01 0.57 -0.25 0.00 0.00 0.00 0.00 179.25 179.59 1wsj h ALA 141 N 1.25 1.17 -0.00 0.00 0.00 -0.47 -1.48 119.26 119.73 1wsj h ALA 141 Ca 0.12 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1wsj h ALA 141 Cb 0.54 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1wsj h ALA 141 CO 0.03 0.31 -0.06 -1.33 0.00 0.00 0.00 179.25 178.20 1wsj n MET 142 N -3.64 0.66 -2.89 0.00 2.81 -0.91 -4.05 117.12 109.10 1wsj n MET 142 Ca -0.01 -0.14 -0.12 0.00 -1.81 0.00 0.00 57.70 55.61 1wsj n MET 142 Cb 0.37 -1.50 0.02 0.00 -0.71 0.00 0.00 33.22 31.41 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 -1.05 0.32 -4.75 7.83 4.13 -0.59 -5.10 115.26 116.04 1wsj n ASN 143 Ca 0.16 -2.93 -0.38 0.00 1.68 0.00 0.00 54.58 53.10 1wsj n ASN 143 Cb 0.25 -0.07 0.03 0.00 -1.54 0.00 0.00 39.78 38.45 1wsj n ASN 143 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 1wsj s PRO 144 N -2.02 3.26 0.00 3.52 0.04 -1.01 -4.57 135.00 134.21 1wsj s PRO 144 Ca 0.31 2.12 0.00 0.00 0.04 0.00 0.00 61.00 63.47 1wsj s PRO 144 Cb 0.39 -2.27 0.00 0.00 0.04 0.00 0.00 34.50 32.66 1wsj s PRO 144 CO -0.04 -1.06 0.00 0.25 0.04 0.00 0.00 177.00 176.19 1wsj n THR 145 N -0.95 0.00 -4.22 1.26 -2.24 -0.70 -4.81 114.28 102.63 1wsj n THR 145 Ca 0.10 0.00 -0.23 0.00 -2.27 0.00 0.00 64.05 61.65 1wsj n THR 145 Cb 0.46 0.68 -0.07 0.00 -2.10 0.00 0.00 70.33 69.30 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 0.00 3.22 -0.16 3.22 1.43 -0.79 -4.94 118.68 120.65 1wsj s LEU 146 Ca 0.00 -0.72 -0.05 0.00 -1.03 0.00 0.00 54.13 52.33 1wsj s LEU 146 Cb 0.00 -1.70 -0.03 0.00 0.03 0.00 0.00 46.19 44.49 1wsj s LEU 146 CO 0.00 -0.14 -0.01 -1.61 0.23 0.00 0.00 176.35 174.82 1wsj s GLU 147 N -3.75 3.71 -1.32 1.70 0.41 -1.26 -0.83 118.70 117.37 1wsj s GLU 147 Ca 0.34 -0.46 -0.14 0.00 -0.41 0.00 0.00 54.97 54.31 1wsj s GLU 147 Cb -0.04 -2.99 0.11 0.00 -1.78 0.00 0.00 34.13 29.43 1wsj s GLU 147 CO 0.21 0.29 1.83 -3.47 -0.49 0.00 0.00 175.26 173.63 1wsj n ASP 148 N 3.42 4.77 -0.29 -0.19 4.64 -1.26 -4.80 116.55 122.84 1wsj n ASP 148 Ca -0.17 -2.97 0.14 0.00 -1.38 0.00 0.00 54.79 50.41 1wsj n ASP 148 Cb 0.52 -1.61 0.39 0.00 -1.04 0.00 0.00 41.12 39.38 1wsj n ASP 148 CO 0.00 0.00 0.00 0.71 -0.82 0.00 0.00 177.20 177.09 1wsj h THR 149 N 4.45 0.77 0.00 5.18 1.35 -1.95 -0.92 112.91 121.79 1wsj h THR 149 Ca 0.44 -0.23 0.00 0.00 -0.55 0.00 0.00 66.41 66.07 1wsj h THR 149 Cb 0.75 0.04 0.00 0.00 -1.73 0.00 0.00 68.15 67.21 1wsj h THR 149 CO 1.57 0.12 0.00 0.61 -0.25 0.00 0.00 175.52 177.57 1wsj n GLY 150 N -1.42 -0.72 3.67 5.82 0.00 -1.26 -4.68 105.19 106.60 1wsj n GLY 150 Ca 0.20 -0.04 -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 -2.80 3.41 -0.08 1.61 6.14 -0.35 -4.97 117.35 120.31 1wsj s TYR 151 Ca 0.07 1.42 -0.23 0.00 0.64 0.00 0.00 57.07 58.97 1wsj s TYR 151 Cb 0.06 -3.16 -0.03 0.00 0.42 0.00 0.00 41.96 39.25 1wsj s TYR 151 CO 0.16 -0.33 0.69 -0.65 0.64 0.00 0.00 175.55 176.06 1wsj s GLN 152 N 2.53 4.41 0.60 4.97 -0.21 -1.26 -4.92 119.66 125.78 1wsj s GLN 152 Ca 0.43 0.85 0.30 0.00 0.02 0.00 0.00 55.36 56.96 1wsj s GLN 152 Cb -0.16 -3.46 1.65 0.00 1.00 0.00 0.00 33.01 32.04 1wsj s GLN 152 CO 0.11 0.03 2.05 0.28 -2.12 0.00 0.00 175.29 175.63 1wsj h VAL 153 N 4.81 0.36 0.00 1.09 2.07 -1.97 -3.53 116.25 119.09 1wsj h VAL 153 Ca -0.40 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.12 1wsj h VAL 153 Cb 1.19 0.77 0.00 0.00 -1.52 0.00 0.00 31.29 31.73 1wsj h VAL 153 CO 0.76 0.00 0.00 -0.62 0.02 0.00 0.00 177.57 177.73