#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wk1 s SER 2 N 0.00 1.65 -0.90 1.61 1.04 -1.26 -5.00 113.70 110.83 1wk1 s SER 2 Ca 0.00 -0.20 -0.17 0.00 0.48 0.00 0.00 55.95 56.06 1wk1 s SER 2 Cb 0.00 -0.64 0.16 0.00 0.10 0.00 0.00 66.02 65.64 1wk1 s SER 2 CO 0.00 -0.09 1.00 -0.44 0.98 0.00 0.00 173.24 174.69 1wk1 s SER 3 N 1.38 6.69 -0.38 7.02 0.01 -1.26 -4.91 113.70 122.25 1wk1 s SER 3 Ca -0.03 -2.30 0.01 0.00 1.31 0.00 0.00 55.95 54.94 1wk1 s SER 3 Cb -0.14 -2.33 0.12 0.00 0.21 0.00 0.00 66.02 63.88 1wk1 s SER 3 CO -0.03 -0.88 0.17 -0.83 0.41 0.00 0.00 173.24 172.08 1wk1 s GLY 4 N 3.09 1.39 -0.17 3.44 0.00 -1.26 -4.98 107.32 108.82 1wk1 s GLY 4 Ca 0.28 -2.17 0.01 0.00 0.00 0.00 0.00 44.72 42.83 1wk1 s GLY 4 CO -0.09 1.58 -0.18 -0.56 0.00 0.00 0.00 173.10 173.84 1wk1 s SER 5 N 0.94 3.02 -1.27 1.64 0.01 -1.26 -5.05 113.70 111.73 1wk1 s SER 5 Ca 0.14 -0.61 -0.16 0.00 1.31 0.00 0.00 55.95 56.63 1wk1 s SER 5 Cb -0.21 -1.40 0.11 0.00 0.21 0.00 0.00 66.02 64.73 1wk1 s SER 5 CO -0.10 -0.02 1.64 -0.24 0.41 0.00 0.00 173.24 174.93 1wk1 n SER 6 N 4.66 5.03 0.00 2.44 2.88 -1.26 -4.62 113.62 122.75 1wk1 n SER 6 Ca -0.20 -2.94 0.00 0.00 -1.33 0.00 0.00 58.87 54.40 1wk1 n SER 6 Cb 0.50 -1.67 0.00 0.00 -0.75 0.00 0.00 64.21 62.28 1wk1 n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wk1 n GLY 7 N 4.82 -1.27 3.81 0.46 0.00 -1.26 -5.14 105.19 106.61 1wk1 n GLY 7 Ca 0.44 0.72 -0.36 0.00 0.00 0.00 0.00 46.02 46.82 1wk1 n GLY 7 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wk1 s VAL 8 N 1.81 5.40 0.60 1.61 0.11 -1.26 -5.09 120.40 123.58 1wk1 s VAL 8 Ca 0.00 0.18 -0.13 0.00 -2.93 0.00 0.00 61.98 59.10 1wk1 s VAL 8 Cb 0.00 -3.39 -0.04 0.00 -1.53 0.00 0.00 36.38 31.42 1wk1 s VAL 8 CO 0.00 0.55 1.02 -0.54 -3.33 0.00 0.00 175.10 172.81 1wk1 s LYS 9 N -0.49 3.58 0.31 1.54 1.02 -1.26 -4.98 119.74 119.46 1wk1 s LYS 9 Ca 0.12 0.85 0.04 0.00 0.02 0.00 0.00 55.97 57.01 1wk1 s LYS 9 Cb -0.12 -2.08 -0.02 0.00 -0.52 0.00 0.00 37.83 35.09 1wk1 s LYS 9 CO 0.02 -0.58 0.45 -0.06 -0.92 0.00 0.00 175.35 174.26 1wk1 s PHE 10 N -2.99 3.33 -0.72 3.18 0.08 -1.26 -4.37 117.98 115.23 1wk1 s PHE 10 Ca 0.57 -0.00 -0.09 0.00 0.12 0.00 0.00 56.93 57.53 1wk1 s PHE 10 Cb -0.11 -1.83 0.09 0.00 -0.57 0.00 0.00 43.02 40.60 1wk1 s PHE 10 CO 0.48 0.17 0.23 1.28 -0.10 0.00 0.00 175.22 177.28 1wk1 n LEU 11 N -1.61 -0.31 -3.91 -0.37 4.77 0.38 -4.86 117.00 111.09 1wk1 n LEU 11 Ca -0.05 -0.22 -0.23 0.00 -0.03 0.00 0.00 56.01 55.49 1wk1 n LEU 11 Cb 0.57 -1.11 -0.17 0.00 -2.33 0.00 0.00 43.42 40.38 1wk1 n LEU 11 CO 0.45 0.04 -0.43 0.42 -1.33 0.00 0.00 177.39 176.54 1wk1 s THR 12 N -2.29 0.76 -0.09 -5.08 -4.23 -1.26 -5.02 115.64 98.42 1wk1 s THR 12 Ca 0.32 -0.21 -0.31 0.00 -1.18 0.00 0.00 61.69 60.31 1wk1 s THR 12 Cb -0.19 -0.77 -0.08 0.00 1.34 0.00 0.00 72.50 72.80 1wk1 s THR 12 CO 0.39 0.29 2.05 0.52 -0.54 0.00 0.00 174.62 177.33 1wk1 n VAL 13 N 4.32 0.58 -2.75 2.29 0.31 -1.26 -4.50 118.33 117.32 1wk1 n VAL 13 Ca -0.19 -0.24 -0.43 0.00 -0.01 0.00 0.00 64.34 63.47 1wk1 n VAL 13 Cb 0.51 -2.28 -0.04 0.00 -0.91 0.00 0.00 33.84 31.12 1wk1 n VAL 13 CO 0.00 0.00 0.00 0.20 -1.32 0.00 0.00 176.83 175.71 1wk1 s ASN 14 N 5.74 6.40 0.15 4.52 -0.87 -0.17 -4.92 114.94 125.78 1wk1 s ASN 14 Ca 0.95 -0.13 -0.16 0.00 -1.57 0.00 0.00 52.86 51.94 1wk1 s ASN 14 Cb -0.48 -2.48 0.10 0.00 -0.02 0.00 0.00 41.25 38.37 1wk1 s ASN 14 CO 0.42 -1.28 1.14 0.47 -2.57 0.00 0.00 177.10 175.28 1wk1 n ASP 15 N 7.73 -0.59 -4.10 -1.22 8.00 -1.26 -4.01 116.55 121.10 1wk1 n ASP 15 Ca 0.05 1.29 -0.45 0.00 0.71 0.00 0.00 54.79 56.39 1wk1 n ASP 15 Cb 0.48 -0.25 -0.13 0.00 -0.02 0.00 0.00 41.12 41.20 1wk1 n ASP 15 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1wk1 n ASP 16 N -5.03 0.43 -4.73 -2.24 9.92 -1.26 -4.58 116.55 109.07 1wk1 n ASP 16 Ca 0.05 0.35 -0.41 0.00 -0.53 0.00 0.00 54.79 54.25 1wk1 n ASP 16 Cb 0.26 -0.85 -0.04 0.00 -0.64 0.00 0.00 41.12 39.85 1wk1 n ASP 16 CO 0.00 0.00 0.00 0.27 0.13 0.00 0.00 177.20 177.60 1wk1 s ILE 17 N 7.31 4.21 -0.06 0.53 -4.36 -1.26 -4.52 121.20 123.04 1wk1 s ILE 17 Ca 1.21 1.77 -0.23 0.00 -0.26 0.00 0.00 60.65 63.14 1wk1 s ILE 17 Cb -1.26 -4.13 0.05 0.00 1.25 0.00 0.00 42.46 38.37 1wk1 s ILE 17 CO 0.52 0.24 0.51 -0.76 0.24 0.00 0.00 174.94 175.69 1wk1 s LEU 18 N 0.17 0.03 1.24 0.37 1.43 0.23 -4.64 118.68 117.52 1wk1 s LEU 18 Ca 0.51 0.53 -0.14 0.00 -1.03 0.00 0.00 54.13 53.99 1wk1 s LEU 18 Cb -0.27 1.93 0.32 0.00 0.03 0.00 0.00 46.19 48.20 1wk1 s LEU 18 CO 0.32 -0.48 1.00 -0.94 0.23 0.00 0.00 176.35 176.48 1wk1 s SER 19 N -1.00 0.34 0.10 2.29 1.04 -1.25 -2.58 113.70 112.63 1wk1 s SER 19 Ca -0.10 1.42 -0.24 0.00 0.48 0.00 0.00 55.95 57.51 1wk1 s SER 19 Cb -0.03 -2.19 -0.11 0.00 0.10 0.00 0.00 66.02 63.79 1wk1 s SER 19 CO 0.06 -4.58 1.69 -0.03 0.98 0.00 0.00 173.24 171.37 1wk1 h MET 20 N -2.88 -0.22 0.00 4.02 4.05 -1.79 0.39 114.93 118.51 1wk1 h MET 20 Ca -0.61 0.01 0.00 0.00 -0.28 0.00 0.00 59.70 58.82 1wk1 h MET 20 Cb 1.34 0.05 0.00 0.00 -0.80 0.00 0.00 31.60 32.19 1wk1 h MET 20 CO 0.47 -0.14 0.00 -0.35 0.23 0.00 0.00 176.91 177.12 1wk1 n PRO 21 N -5.23 0.08 -0.10 0.39 -0.04 -1.26 -2.41 135.00 126.43 1wk1 n PRO 21 Ca -0.07 0.21 -0.11 0.00 -0.04 0.00 0.00 63.50 63.49 1wk1 n PRO 21 Cb 0.15 -1.50 -0.14 0.00 -0.04 0.00 0.00 33.50 31.97 1wk1 n PRO 21 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1wk1 n GLN 22 N -1.42 0.84 0.05 0.54 6.02 -0.62 -4.27 117.38 118.52 1wk1 n GLN 22 Ca 0.05 0.02 -0.02 0.00 -0.01 0.00 0.00 57.00 57.04 1wk1 n GLN 22 Cb 0.15 -1.49 -0.01 0.00 1.02 0.00 0.00 30.24 29.91 1wk1 n GLN 22 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wk1 h ALA 23 N 0.73 -0.30 -1.24 -1.58 0.00 -0.01 -2.90 119.26 113.96 1wk1 h ALA 23 Ca -0.52 -0.04 0.41 0.00 0.00 0.00 0.00 54.91 54.76 1wk1 h ALA 23 Cb 2.10 0.06 -0.13 0.00 0.00 0.00 0.00 17.79 19.81 1wk1 h ALA 23 CO 0.00 -0.29 0.78 0.07 0.00 0.00 0.00 179.25 179.81 1wk1 h ARG 24 N -0.50 0.12 -0.42 0.00 0.11 -1.72 0.95 114.38 112.92 1wk1 h ARG 24 Ca -0.02 -0.01 -0.10 0.00 0.10 0.00 0.00 59.98 59.96 1wk1 h ARG 24 Cb 0.12 -0.03 -0.01 0.00 1.11 0.00 0.00 29.97 31.16 1wk1 h ARG 24 CO 0.03 0.08 -0.11 -0.97 0.10 0.00 0.00 179.97 179.10 1wk1 h ASN 25 N 0.12 0.83 0.58 0.08 -1.24 -1.74 -2.97 115.58 111.24 1wk1 h ASN 25 Ca 0.80 -0.36 -0.03 0.00 0.71 0.00 0.00 56.30 57.42 1wk1 h ASN 25 Cb 2.38 -0.23 0.01 0.00 0.73 0.00 0.00 38.32 41.21 1wk1 h ASN 25 CO -0.47 1.00 -0.28 0.15 -1.29 0.00 0.00 177.43 176.55 1wk1 h PHE 26 N 0.65 -0.73 -1.05 0.67 3.04 0.11 -2.34 116.94 117.30 1wk1 h PHE 26 Ca 0.11 -0.02 0.33 0.00 3.98 0.00 0.00 57.97 62.37 1wk1 h PHE 26 Cb 0.64 0.24 -0.14 0.00 2.56 0.00 0.00 35.95 39.25 1wk1 h PHE 26 CO 0.05 -0.40 0.61 0.00 -2.02 0.00 0.00 178.31 176.56 1wk1 h ALA 28 N 1.80 0.32 -0.80 0.00 0.00 -1.24 0.65 119.26 119.99 1wk1 h ALA 28 Ca 0.74 -0.26 0.04 0.00 0.00 0.00 0.00 54.91 55.43 1wk1 h ALA 28 Cb 1.79 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 19.45 1wk1 h ALA 28 CO -0.56 0.12 0.50 0.77 0.00 0.00 0.00 179.25 180.08 1wk1 h SER 29 N 0.19 0.81 -0.40 0.00 0.02 0.23 -2.42 113.55 111.99 1wk1 h SER 29 Ca 0.06 0.01 -0.10 0.00 -0.84 0.00 0.00 61.79 60.91 1wk1 h SER 29 Cb 0.52 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.88 1wk1 h SER 29 CO 0.02 0.54 -0.15 0.00 -1.14 0.00 0.00 176.83 176.10 1wk1 h ALA 30 N 1.36 0.55 0.00 3.77 0.00 -1.14 -3.47 119.26 120.33 1wk1 h ALA 30 Ca 0.34 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1wk1 h ALA 30 Cb 0.08 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1wk1 h ALA 30 CO -0.14 0.47 0.00 0.41 0.00 0.00 0.00 179.25 179.99 1wk1 n GLY 31 N -0.11 0.30 0.00 0.00 0.00 -0.58 -4.99 105.19 99.80 1wk1 n GLY 31 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.01 1wk1 n GLY 31 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1wk1 n GLY 32 N 0.00 2.31 3.45 -0.02 0.00 0.22 -4.89 105.19 106.25 1wk1 n GLY 32 Ca 0.00 -0.76 -0.10 0.00 0.00 0.00 0.00 46.02 45.16 1wk1 n GLY 32 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1wk1 s TYR 33 N -3.59 -0.00 0.25 1.61 1.13 -0.95 -2.11 117.35 113.69 1wk1 s TYR 33 Ca 0.00 -0.35 -0.30 0.00 -1.41 0.00 0.00 57.07 55.01 1wk1 s TYR 33 Cb 0.00 0.26 -0.14 0.00 -1.10 0.00 0.00 41.96 40.98 1wk1 s TYR 33 CO 0.00 -0.84 1.23 1.28 -2.51 0.00 0.00 175.55 174.72 1wk1 n LEU 34 N -0.29 2.46 -4.58 -3.49 4.77 -1.26 0.94 117.00 115.54 1wk1 n LEU 34 Ca -0.10 1.16 -0.42 0.00 -0.03 0.00 0.00 56.01 56.61 1wk1 n LEU 34 Cb 0.63 -1.35 -0.05 0.00 -2.33 0.00 0.00 43.42 40.32 1wk1 n LEU 34 CO 0.19 -0.91 0.65 0.00 -1.33 0.00 0.00 177.39 175.98 1wk1 s ALA 35 N -0.47 3.39 0.88 -1.18 0.00 0.31 -4.59 121.76 120.10 1wk1 s ALA 35 Ca 0.65 -0.65 -0.10 0.00 0.00 0.00 0.00 51.96 51.86 1wk1 s ALA 35 Cb -0.70 -3.45 0.12 0.00 0.00 0.00 0.00 23.12 19.09 1wk1 s ALA 35 CO 0.54 -1.63 1.14 -0.51 0.00 0.00 0.00 175.76 175.31 1wk1 s ASP 36 N 1.93 3.25 -0.40 0.00 1.01 -1.26 -3.44 116.67 117.76 1wk1 s ASP 36 Ca 0.34 2.15 0.05 0.00 0.71 0.00 0.00 52.55 55.80 1wk1 s ASP 36 Cb -0.12 -2.56 0.44 0.00 1.01 0.00 0.00 42.92 41.68 1wk1 s ASP 36 CO 0.19 -2.89 1.24 0.47 0.21 0.00 0.00 175.17 174.40 1wk1 n ASP 37 N -4.01 5.11 -4.21 0.27 9.92 -1.26 -4.84 116.55 117.53 1wk1 n ASP 37 Ca 0.12 -3.74 -0.38 0.00 -0.53 0.00 0.00 54.79 50.25 1wk1 n ASP 37 Cb 0.52 -0.46 -0.11 0.00 -0.64 0.00 0.00 41.12 40.44 1wk1 n ASP 37 CO 0.00 0.00 0.00 -1.48 0.13 0.00 0.00 177.20 175.85 1wk1 s LEU 38 N -3.61 5.07 0.00 0.64 0.05 -1.26 -4.57 118.68 115.00 1wk1 s LEU 38 Ca 0.51 -1.66 0.00 0.00 0.05 0.00 0.00 54.13 53.03 1wk1 s LEU 38 Cb 0.41 -1.91 0.00 0.00 -2.05 0.00 0.00 46.19 42.64 1wk1 s LEU 38 CO -0.08 -0.52 0.00 0.61 -0.55 0.00 0.00 176.35 175.82 1wk1 n GLY 39 N 4.79 2.73 0.37 -3.48 0.00 -1.26 -4.86 105.19 103.48 1wk1 n GLY 39 Ca -0.08 0.09 -0.04 0.00 0.00 0.00 0.00 46.02 45.99 1wk1 n GLY 39 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1wk1 n ASP 40 N 0.00 -0.73 0.21 1.61 9.92 -1.26 0.20 116.55 126.50 1wk1 n ASP 40 Ca 0.00 1.65 0.05 0.00 -0.53 0.00 0.00 54.79 55.95 1wk1 n ASP 40 Cb 0.00 -0.33 0.46 0.00 -0.64 0.00 0.00 41.12 40.61 1wk1 n ASP 40 CO 0.00 0.00 0.00 0.44 0.13 0.00 0.00 177.20 177.77 1wk1 h ASP 41 N 0.00 0.00 0.37 -2.24 3.32 -1.99 -2.33 116.42 113.56 1wk1 h ASP 41 Ca 0.27 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.30 1wk1 h ASP 41 Cb 0.51 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.06 1wk1 h ASP 41 CO -0.92 0.26 -0.18 0.50 -1.72 0.00 0.00 179.24 177.18 1wk1 h LYS 42 N 0.00 -0.48 -1.00 3.56 1.63 0.19 -1.26 116.57 119.20 1wk1 h LYS 42 Ca -0.00 0.03 0.22 0.00 -0.85 0.00 0.00 60.65 60.05 1wk1 h LYS 42 Cb 0.46 0.11 -0.11 0.00 -0.60 0.00 0.00 32.23 32.09 1wk1 h LYS 42 CO 0.03 -0.32 0.61 -0.97 -3.45 0.00 0.00 179.45 175.35 1wk1 h ASN 43 N -0.81 0.73 -0.50 4.20 -1.24 -0.30 0.21 115.58 117.86 1wk1 h ASN 43 Ca -0.05 0.11 -0.09 0.00 0.71 0.00 0.00 56.30 56.98 1wk1 h ASN 43 Cb 0.38 -0.01 -0.02 0.00 0.73 0.00 0.00 38.32 39.40 1wk1 h ASN 43 CO 0.08 0.20 -0.05 0.78 -1.29 0.00 0.00 177.43 177.16 1wk1 h ASN 44 N 0.67 0.90 -0.02 1.15 2.35 -1.46 -1.46 115.58 117.71 1wk1 h ASN 44 Ca 0.61 -0.33 -0.11 0.00 -0.55 0.00 0.00 56.30 55.91 1wk1 h ASN 44 Cb 1.06 -0.24 -0.01 0.00 0.05 0.00 0.00 38.32 39.17 1wk1 h ASN 44 CO -0.41 1.02 -0.33 0.15 -1.65 0.00 0.00 177.43 176.20 1wk1 h PHE 45 N 0.77 0.57 0.17 1.19 3.57 0.41 -3.21 116.94 120.41 1wk1 h PHE 45 Ca 0.13 -0.14 -0.01 0.00 3.53 0.00 0.00 57.97 61.48 1wk1 h PHE 45 Cb 0.58 -0.13 0.00 0.00 2.79 0.00 0.00 35.95 39.19 1wk1 h PHE 45 CO 0.04 0.77 -0.08 1.88 -2.23 0.00 0.00 178.31 178.69 1wk1 h TYR 46 N 0.43 -0.21 -1.25 0.41 0.05 -0.55 -3.10 116.97 112.75 1wk1 h TYR 46 Ca 0.05 -0.01 0.41 0.00 0.05 0.00 0.00 58.73 59.23 1wk1 h TYR 46 Cb 0.78 0.07 -0.13 0.00 1.01 0.00 0.00 36.73 38.46 1wk1 h TYR 46 CO 0.03 0.17 0.80 1.03 -1.05 0.00 0.00 178.16 179.13 1wk1 h SER 47 N -0.65 0.29 0.00 3.88 0.87 -1.28 0.49 113.55 117.15 1wk1 h SER 47 Ca -0.02 0.14 -0.00 0.00 -1.23 0.00 0.00 61.79 60.67 1wk1 h SER 47 Cb 0.48 0.12 0.00 0.00 -0.44 0.00 0.00 62.40 62.55 1wk1 h SER 47 CO 0.04 -0.16 -0.00 0.28 -0.53 0.00 0.00 176.83 176.46 1wk1 h SER 48 N 0.13 -0.00 0.24 6.23 0.02 -1.54 -2.89 113.55 115.74 1wk1 h SER 48 Ca 0.79 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.74 1wk1 h SER 48 Cb 2.37 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.91 1wk1 h SER 48 CO -0.43 -0.00 0.00 0.16 -1.14 0.00 0.00 176.83 175.42 1wk1 h ILE 49 N -0.01 0.00 -0.14 3.27 3.07 -1.36 -1.71 117.51 120.64 1wk1 h ILE 49 Ca -0.00 -0.12 -0.03 0.00 1.55 0.00 0.00 64.86 66.26 1wk1 h ILE 49 Cb 0.00 1.07 -0.02 0.00 -0.27 0.00 0.00 36.82 37.61 1wk1 h ILE 49 CO 0.00 0.00 0.04 0.00 -1.05 0.00 0.00 178.15 177.14 1wk1 n ALA 50 N -2.05 2.87 -1.53 0.16 0.00 0.16 -4.82 120.51 115.30 1wk1 n ALA 50 Ca -0.02 -0.43 -0.38 0.00 0.00 0.00 0.00 53.44 52.61 1wk1 n ALA 50 Cb 0.12 -1.04 -0.06 0.00 0.00 0.00 0.00 19.45 18.47 1wk1 n ALA 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wk1 n ALA 51 N 0.14 0.69 -3.32 0.00 0.00 -0.64 -1.35 120.51 116.02 1wk1 n ALA 51 Ca 0.07 -0.73 -0.24 0.00 0.00 0.00 0.00 53.44 52.54 1wk1 n ALA 51 Cb 0.52 -2.95 0.03 0.00 0.00 0.00 0.00 19.45 17.05 1wk1 n ALA 51 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1wk1 n ASN 52 N 14.28 -5.32 -3.90 0.00 3.02 -1.25 -4.91 115.26 117.18 1wk1 n ASN 52 Ca 0.44 -0.42 -0.21 0.00 -0.03 0.00 0.00 54.58 54.37 1wk1 n ASN 52 Cb 0.40 -4.29 -0.16 0.00 -0.61 0.00 0.00 39.78 35.12 1wk1 n ASN 52 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1wk1 s THR 53 N -3.15 0.60 -0.21 3.41 2.01 -0.46 -4.63 115.64 113.21 1wk1 s THR 53 Ca 0.42 -0.15 -0.07 0.00 0.31 0.00 0.00 61.69 62.20 1wk1 s THR 53 Cb -0.20 -0.62 -0.03 0.00 0.01 0.00 0.00 72.50 71.66 1wk1 s THR 53 CO 0.52 0.24 0.05 -1.10 -0.69 0.00 0.00 174.62 173.64 1wk1 s GLN 54 N 0.94 3.77 0.16 4.92 -0.21 -1.26 -2.46 119.66 125.51 1wk1 s GLN 54 Ca -0.11 -0.44 0.01 0.00 0.02 0.00 0.00 55.36 54.85 1wk1 s GLN 54 Cb -0.14 -3.22 -0.04 0.00 1.00 0.00 0.00 33.01 30.60 1wk1 s GLN 54 CO 0.00 0.04 0.00 -0.59 -2.12 0.00 0.00 175.29 172.62 1wk1 s PHE 55 N 0.98 1.11 0.45 0.91 -0.71 -1.22 -3.91 117.98 115.59 1wk1 s PHE 55 Ca 0.03 -1.04 -0.19 0.00 -1.04 0.00 0.00 56.93 54.69 1wk1 s PHE 55 Cb -0.14 -0.64 -0.10 0.00 -1.21 0.00 0.00 43.02 40.93 1wk1 s PHE 55 CO 0.03 -0.25 0.94 -1.58 -1.34 0.00 0.00 175.22 173.02 1wk1 s TRP 56 N -3.71 3.35 0.38 3.49 0.52 0.13 -1.74 118.94 121.36 1wk1 s TRP 56 Ca 0.22 1.54 0.04 0.00 0.02 0.00 0.00 56.10 57.92 1wk1 s TRP 56 Cb 0.06 -2.81 -0.05 0.00 -1.15 0.00 0.00 33.47 29.52 1wk1 s TRP 56 CO 0.02 -0.16 0.07 0.96 0.02 0.00 0.00 176.95 177.86 1wk1 s ILE 57 N -2.29 1.07 -0.27 2.03 -4.36 -1.24 -4.19 121.20 111.96 1wk1 s ILE 57 Ca 0.61 -2.00 0.23 0.00 -0.26 0.00 0.00 60.65 59.22 1wk1 s ILE 57 Cb -0.09 -2.60 0.23 0.00 1.25 0.00 0.00 42.46 41.24 1wk1 s ILE 57 CO 0.18 0.00 1.69 0.61 0.24 0.00 0.00 174.94 177.66 1wk1 n GLY 58 N -0.84 -1.00 3.71 6.27 0.00 -1.22 -4.65 105.19 107.45 1wk1 n GLY 58 Ca -0.06 0.17 -0.42 0.00 0.00 0.00 0.00 46.02 45.71 1wk1 n GLY 58 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1wk1 s LEU 59 N -4.54 4.36 -0.28 0.99 2.96 -1.26 0.10 118.68 121.02 1wk1 s LEU 59 Ca -0.00 1.96 -0.22 0.00 -0.22 0.00 0.00 54.13 55.65 1wk1 s LEU 59 Cb 0.07 -3.57 0.09 0.00 0.50 0.00 0.00 46.19 43.27 1wk1 s LEU 59 CO 0.26 -0.47 0.78 0.72 -1.32 0.00 0.00 176.35 176.32 1wk1 s PHE 60 N 1.23 -0.79 0.08 5.38 -0.12 -1.04 -3.31 117.98 119.41 1wk1 s PHE 60 Ca 0.58 1.80 -0.30 0.00 -0.05 0.00 0.00 56.93 58.95 1wk1 s PHE 60 Cb -0.28 0.39 -0.06 0.00 -0.63 0.00 0.00 43.02 42.44 1wk1 s PHE 60 CO 0.28 -0.39 1.19 0.21 -0.05 0.00 0.00 175.22 176.46 1wk1 s LYS 61 N 0.75 4.45 0.71 1.99 2.20 -0.77 -1.22 119.74 127.84 1wk1 s LYS 61 Ca -0.03 1.76 0.02 0.00 -0.36 0.00 0.00 55.97 57.37 1wk1 s LYS 61 Cb -0.05 -3.34 0.13 0.00 -1.51 0.00 0.00 37.83 33.06 1wk1 s LYS 61 CO -0.07 -0.22 0.97 1.21 -0.36 0.00 0.00 175.35 176.89 1wk1 s ASN 62 N 0.91 4.42 0.11 1.43 2.47 0.36 -4.83 114.94 119.81 1wk1 s ASN 62 Ca 0.57 -0.57 -0.29 0.00 0.42 0.00 0.00 52.86 52.99 1wk1 s ASN 62 Cb -0.29 0.22 -0.10 0.00 -1.45 0.00 0.00 41.25 39.62 1wk1 s ASN 62 CO 0.30 -1.83 1.62 0.28 -3.72 0.00 0.00 177.10 173.75 1wk1 h SER 63 N -0.42 -0.94 -1.53 -4.21 0.02 -1.96 -1.23 113.55 103.28 1wk1 h SER 63 Ca -0.33 0.10 0.47 0.00 -0.84 0.00 0.00 61.79 61.18 1wk1 h SER 63 Cb 1.27 0.34 -0.10 0.00 0.14 0.00 0.00 62.40 64.05 1wk1 h SER 63 CO 0.38 -0.44 1.06 -2.24 -1.14 0.00 0.00 176.83 174.45 1wk1 h ASP 64 N -0.62 0.12 0.00 3.07 2.03 -2.03 -3.43 116.42 115.56 1wk1 h ASP 64 Ca 0.01 0.06 0.00 0.00 -0.73 0.00 0.00 57.03 56.37 1wk1 h ASP 64 Cb 0.61 0.06 0.00 0.00 -0.83 0.00 0.00 39.33 39.16 1wk1 h ASP 64 CO -0.14 -0.08 0.00 0.61 -1.03 0.00 0.00 179.24 178.60 1wk1 n GLY 65 N -1.71 1.33 3.65 7.15 0.00 -0.46 -5.12 105.19 110.03 1wk1 n GLY 65 Ca 0.38 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 46.15 1wk1 n GLY 65 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1wk1 s GLN 66 N -0.28 2.34 -0.20 1.61 -0.21 -1.26 -4.84 119.66 116.82 1wk1 s GLN 66 Ca 0.00 -1.29 -0.23 0.00 0.02 0.00 0.00 55.36 53.87 1wk1 s GLN 66 Cb 0.00 -2.24 -0.02 0.00 1.00 0.00 0.00 33.01 31.75 1wk1 s GLN 66 CO 0.00 0.40 0.72 -0.06 -2.12 0.00 0.00 175.29 174.23 1wk1 s PHE 67 N -2.07 3.38 0.56 0.91 0.08 -1.26 -0.49 117.98 119.08 1wk1 s PHE 67 Ca 0.30 1.06 0.04 0.00 0.12 0.00 0.00 56.93 58.44 1wk1 s PHE 67 Cb -0.08 -2.91 0.04 0.00 -0.57 0.00 0.00 43.02 39.51 1wk1 s PHE 67 CO 0.19 -0.24 0.31 0.71 -0.10 0.00 0.00 175.22 176.10 1wk1 s TYR 68 N 2.15 1.53 -0.10 0.36 1.51 -0.35 -0.93 117.35 121.52 1wk1 s TYR 68 Ca 0.32 -0.92 0.04 0.00 -1.01 0.00 0.00 57.07 55.51 1wk1 s TYR 68 Cb -0.16 -1.81 -0.00 0.00 -0.11 0.00 0.00 41.96 39.88 1wk1 s TYR 68 CO 0.10 -0.36 -0.24 -1.58 -1.11 0.00 0.00 175.55 172.36 1wk1 s TRP 69 N -2.84 2.54 -0.31 2.71 0.52 0.10 -2.48 118.94 119.19 1wk1 s TRP 69 Ca 0.24 -1.04 -0.28 0.00 0.02 0.00 0.00 56.10 55.04 1wk1 s TRP 69 Cb -0.02 -1.70 -0.02 0.00 -1.15 0.00 0.00 33.47 30.58 1wk1 s TRP 69 CO 0.15 -0.41 1.80 0.34 0.02 0.00 0.00 176.95 178.85 1wk1 s ASP 70 N 0.33 5.94 -0.34 2.95 -1.08 0.12 -2.84 116.67 121.74 1wk1 s ASP 70 Ca -0.19 1.39 0.07 0.00 -0.52 0.00 0.00 52.55 53.30 1wk1 s ASP 70 Cb -0.18 -2.53 0.47 0.00 -1.46 0.00 0.00 42.92 39.23 1wk1 s ASP 70 CO 0.09 -1.66 1.41 0.54 0.52 0.00 0.00 175.17 176.07 1wk1 n ARG 71 N 8.35 2.68 0.00 4.34 5.12 -1.26 -4.68 116.66 131.21 1wk1 n ARG 71 Ca 0.23 -3.63 0.00 0.00 -1.93 0.00 0.00 57.85 52.52 1wk1 n ARG 71 Cb 0.46 -2.06 0.00 0.00 -1.16 0.00 0.00 32.46 29.70 1wk1 n ARG 71 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wk1 n GLY 72 N -0.92 0.72 3.65 -0.13 0.00 -1.26 -4.60 105.19 102.64 1wk1 n GLY 72 Ca 0.41 -2.17 -0.42 0.00 0.00 0.00 0.00 46.02 43.83 1wk1 n GLY 72 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1wk1 s GLN 73 N -1.13 4.19 0.00 1.61 2.00 -1.26 -3.97 119.66 121.10 1wk1 s GLN 73 Ca 0.00 1.04 0.00 0.00 -2.00 0.00 0.00 55.36 54.40 1wk1 s GLN 73 Cb 0.00 -3.65 0.00 0.00 0.80 0.00 0.00 33.01 30.16 1wk1 s GLN 73 CO 0.00 -0.57 0.00 0.41 -0.50 0.00 0.00 175.29 174.63 1wk1 n GLY 74 N 3.66 1.51 3.50 2.59 0.00 -1.26 -4.98 105.19 110.22 1wk1 n GLY 74 Ca 0.07 -0.09 -0.43 0.00 0.00 0.00 0.00 46.02 45.56 1wk1 n GLY 74 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1wk1 n ILE 75 N 0.00 1.91 -1.67 -0.61 2.08 -1.25 -4.79 119.36 115.03 1wk1 n ILE 75 Ca 0.00 -0.50 -0.43 0.00 0.56 0.00 0.00 62.75 62.38 1wk1 n ILE 75 Cb 0.00 -0.63 -0.03 0.00 -0.75 0.00 0.00 39.64 38.23 1wk1 n ILE 75 CO 0.00 0.00 0.00 -0.46 0.56 0.00 0.00 176.55 176.65 1wk1 n ASN 76 N 1.33 4.08 -4.74 4.38 0.23 -1.26 -4.74 115.26 114.54 1wk1 n ASN 76 Ca 0.12 0.92 -0.30 0.00 -0.53 0.00 0.00 54.58 54.79 1wk1 n ASN 76 Cb 0.35 -1.52 0.12 0.00 -2.08 0.00 0.00 39.78 36.65 1wk1 n ASN 76 CO 0.00 0.00 0.00 -2.16 -0.93 0.00 0.00 177.26 174.17 1wk1 s PRO 77 N 4.09 1.64 -0.19 -0.53 0.04 -1.26 -4.75 135.00 134.04 1wk1 s PRO 77 Ca 0.88 0.95 -0.05 0.00 0.04 0.00 0.00 61.00 62.82 1wk1 s PRO 77 Cb -0.47 -1.84 -0.03 0.00 0.04 0.00 0.00 34.50 32.20 1wk1 s PRO 77 CO 0.42 -2.01 -0.00 0.34 0.04 0.00 0.00 177.00 175.79 1wk1 s ASP 78 N -3.41 4.91 -0.07 6.66 -1.08 -1.13 -4.87 116.67 117.68 1wk1 s ASP 78 Ca 0.63 -0.16 -0.30 0.00 -0.52 0.00 0.00 52.55 52.20 1wk1 s ASP 78 Cb -0.18 -1.83 -0.04 0.00 -1.46 0.00 0.00 42.92 39.41 1wk1 s ASP 78 CO 0.57 0.10 1.38 -0.22 0.52 0.00 0.00 175.17 177.52 1wk1 s LEU 79 N 0.80 4.27 -0.66 -1.34 1.98 -1.26 0.02 118.68 122.48 1wk1 s LEU 79 Ca 0.00 1.97 -0.27 0.00 -2.89 0.00 0.00 54.13 52.95 1wk1 s LEU 79 Cb -0.14 -3.55 -0.12 0.00 0.66 0.00 0.00 46.19 43.04 1wk1 s LEU 79 CO 0.02 -0.75 2.48 -0.11 -1.89 0.00 0.00 176.35 176.09 1wk1 n LEU 80 N 6.06 1.63 -2.36 -0.68 7.94 -0.11 -4.74 117.00 124.74 1wk1 n LEU 80 Ca 0.14 -0.45 -0.15 0.00 -1.11 0.00 0.00 56.01 54.43 1wk1 n LEU 80 Cb 0.44 -1.40 0.03 0.00 0.53 0.00 0.00 43.42 43.03 1wk1 n LEU 80 CO 0.58 -1.48 0.10 -3.20 -1.11 0.00 0.00 177.39 172.28 1wk1 n ASN 81 N 14.56 3.62 -4.88 1.96 2.85 -1.26 -4.95 115.26 127.16 1wk1 n ASN 81 Ca 0.46 -3.11 -0.37 0.00 -0.11 0.00 0.00 54.58 51.45 1wk1 n ASN 81 Cb 0.40 -0.40 -0.06 0.00 1.24 0.00 0.00 39.78 40.95 1wk1 n ASN 81 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1wk1 s GLN 82 N -3.65 3.43 0.36 1.20 -2.07 -1.26 -5.00 119.66 112.68 1wk1 s GLN 82 Ca 0.42 -0.15 0.15 0.00 -1.82 0.00 0.00 55.36 53.96 1wk1 s GLN 82 Cb 0.38 -3.18 0.68 0.00 -1.09 0.00 0.00 33.01 29.81 1wk1 s GLN 82 CO -0.00 0.77 1.77 -1.00 -1.32 0.00 0.00 175.29 175.51 1wk1 h PRO 83 N 4.90 0.00 -5.36 9.60 0.13 -2.04 -3.42 132.00 135.80 1wk1 h PRO 83 Ca -0.54 0.00 -0.62 0.00 -0.87 0.00 0.00 66.00 63.97 1wk1 h PRO 83 Cb 1.23 0.00 -0.11 0.00 0.13 0.00 0.00 31.00 32.25 1wk1 h PRO 83 CO 0.59 0.41 -0.48 0.42 -0.23 0.00 0.00 178.00 178.71 1wk1 s ILE 84 N -3.88 5.43 0.10 -3.56 1.01 -1.26 -5.09 121.20 113.94 1wk1 s ILE 84 Ca -0.02 0.21 -0.01 0.00 0.00 0.00 0.00 60.65 60.84 1wk1 s ILE 84 Cb 0.13 -3.46 -0.04 0.00 0.01 0.00 0.00 42.46 39.10 1wk1 s ILE 84 CO 0.71 0.48 0.02 0.42 0.00 0.00 0.00 174.94 176.57 1wk1 s THR 85 N 0.05 0.18 -0.07 2.92 -4.23 -1.26 -4.99 115.64 108.23 1wk1 s THR 85 Ca 0.10 -1.87 0.11 0.00 -1.18 0.00 0.00 61.69 58.85 1wk1 s THR 85 Cb -0.11 -1.82 0.17 0.00 1.34 0.00 0.00 72.50 72.07 1wk1 s THR 85 CO -0.00 -0.69 1.08 -1.22 -0.54 0.00 0.00 174.62 173.25 1wk1 n TYR 86 N -0.01 0.00 -1.62 3.99 4.01 -1.26 -5.01 117.16 117.25 1wk1 n TYR 86 Ca -0.09 -0.78 -0.60 0.00 -0.16 0.00 0.00 57.90 56.27 1wk1 n TYR 86 Cb 0.63 -0.11 -0.08 0.00 -0.31 0.00 0.00 39.34 39.47 1wk1 n TYR 86 CO 0.00 0.00 0.00 0.91 -0.46 0.00 0.00 176.86 177.31 1wk1 n TRP 87 N -1.03 1.35 -0.65 -0.72 5.03 -1.25 -2.91 117.44 117.25 1wk1 n TRP 87 Ca 0.09 0.90 -0.30 0.00 3.03 0.00 0.00 57.50 61.22 1wk1 n TRP 87 Cb 0.48 -2.24 0.27 0.00 -1.03 0.00 0.00 31.31 28.78 1wk1 n TRP 87 CO 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 177.69 177.66 1wk1 s ALA 88 N 1.45 -0.22 -0.16 6.99 0.00 0.34 -4.69 121.76 125.46 1wk1 s ALA 88 Ca 0.94 -0.82 -0.33 0.00 0.00 0.00 0.00 51.96 51.75 1wk1 s ALA 88 Cb -1.23 -2.94 -0.11 0.00 0.00 0.00 0.00 23.12 18.85 1wk1 s ALA 88 CO 0.63 -4.17 2.00 -1.71 0.00 0.00 0.00 175.76 172.50 1wk1 n ASN 89 N -5.26 3.18 0.00 0.00 2.85 -1.26 -0.13 115.26 114.63 1wk1 n ASN 89 Ca 0.12 0.74 0.00 0.00 -0.11 0.00 0.00 54.58 55.33 1wk1 n ASN 89 Cb 0.59 -1.38 0.00 0.00 1.24 0.00 0.00 39.78 40.23 1wk1 n ASN 89 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1wk1 n GLY 90 N 5.04 2.98 3.80 8.20 0.00 -1.26 -5.02 105.19 118.93 1wk1 n GLY 90 Ca 0.27 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.96 1wk1 n GLY 90 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1wk1 s GLU 91 N -0.39 3.53 0.59 1.61 0.41 0.81 -4.20 118.70 121.06 1wk1 s GLU 91 Ca 0.00 1.25 -0.18 0.00 -0.41 0.00 0.00 54.97 55.64 1wk1 s GLU 91 Cb 0.00 -2.06 -0.03 0.00 -1.78 0.00 0.00 34.13 30.26 1wk1 s GLU 91 CO 0.00 -0.64 1.12 -1.25 -0.49 0.00 0.00 175.26 174.00 1wk1 s PRO 92 N -3.75 3.13 0.20 0.39 0.04 -1.26 -4.56 135.00 129.18 1wk1 s PRO 92 Ca 0.65 1.52 -0.17 0.00 0.04 0.00 0.00 61.00 63.04 1wk1 s PRO 92 Cb -0.16 -1.98 -0.08 0.00 0.04 0.00 0.00 34.50 32.32 1wk1 s PRO 92 CO 0.30 -1.01 0.65 0.45 0.04 0.00 0.00 177.00 177.42 1wk1 s SER 93 N -2.11 6.93 -0.68 6.66 0.15 -1.26 -4.99 113.70 118.40 1wk1 s SER 93 Ca 0.70 1.25 -0.02 0.00 0.70 0.00 0.00 55.95 58.58 1wk1 s SER 93 Cb -0.22 -2.35 0.44 0.00 -1.71 0.00 0.00 66.02 62.17 1wk1 s SER 93 CO 0.33 0.04 2.03 -0.46 1.20 0.00 0.00 173.24 176.38 1wk1 n ASN 94 N 0.65 7.67 -4.77 5.45 0.23 -1.26 -4.98 115.26 118.25 1wk1 n ASN 94 Ca -0.03 -3.79 -0.39 0.00 -0.53 0.00 0.00 54.58 49.83 1wk1 n ASN 94 Cb 0.52 -0.98 -0.06 0.00 -2.08 0.00 0.00 39.78 37.18 1wk1 n ASN 94 CO 0.00 0.00 0.00 -1.81 -0.93 0.00 0.00 177.26 174.52 1wk1 s ASP 95 N -1.81 7.16 0.48 0.53 1.01 -1.26 -4.96 116.67 117.81 1wk1 s ASP 95 Ca 0.64 1.38 0.26 0.00 0.71 0.00 0.00 52.55 55.54 1wk1 s ASP 95 Cb 0.50 -2.43 1.11 0.00 1.01 0.00 0.00 42.92 43.12 1wk1 s ASP 95 CO -0.03 0.13 1.91 1.55 0.21 0.00 0.00 175.17 178.93 1wk1 h PRO 96 N 5.16 0.00 0.13 8.23 0.13 -2.05 -3.11 132.00 140.49 1wk1 h PRO 96 Ca -0.46 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.34 1wk1 h PRO 96 Cb 1.21 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.33 1wk1 h PRO 96 CO 0.68 0.17 -1.71 1.79 -0.23 0.00 0.00 178.00 178.70 1wk1 h THR 97 N 0.00 0.95 -3.61 1.56 1.35 -1.99 -3.44 112.91 107.72 1wk1 h THR 97 Ca -0.00 -2.61 -0.63 0.00 -0.55 0.00 0.00 66.41 62.62 1wk1 h THR 97 Cb 0.62 2.67 -0.14 0.00 -1.73 0.00 0.00 68.15 69.57 1wk1 h THR 97 CO 0.02 0.81 -0.05 -0.13 -0.25 0.00 0.00 175.52 175.93 1wk1 s ARG 98 N -2.59 3.89 0.00 4.72 0.52 -1.17 -4.15 118.95 120.16 1wk1 s ARG 98 Ca -0.13 0.11 0.00 0.00 -0.52 0.00 0.00 55.73 55.18 1wk1 s ARG 98 Cb 0.06 -3.71 0.00 0.00 0.52 0.00 0.00 34.95 31.82 1wk1 s ARG 98 CO 0.83 -0.46 0.00 1.04 0.02 0.00 0.00 175.30 176.73 1wk1 n GLN 99 N 5.61 0.51 -2.35 3.54 6.02 -1.20 -4.40 117.38 125.12 1wk1 n GLN 99 Ca -0.05 0.00 -0.29 0.00 -0.01 0.00 0.00 57.00 56.65 1wk1 n GLN 99 Cb 0.49 -0.85 -0.00 0.00 1.02 0.00 0.00 30.24 30.90 1wk1 n GLN 99 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1wk1 s VAL 101 N -2.86 2.40 -0.03 0.00 1.01 -1.21 0.21 120.40 119.92 1wk1 s VAL 101 Ca 0.51 -1.06 0.02 0.00 0.00 0.00 0.00 61.98 61.45 1wk1 s VAL 101 Cb -0.11 -1.90 0.01 0.00 0.00 0.00 0.00 36.38 34.38 1wk1 s VAL 101 CO 0.46 0.52 -0.08 -0.72 0.00 0.00 0.00 175.10 175.28 1wk1 s TYR 102 N -0.71 0.88 -0.39 5.22 -0.85 0.42 -3.60 117.35 118.32 1wk1 s TYR 102 Ca 0.11 -0.22 -0.28 0.00 -0.52 0.00 0.00 57.07 56.17 1wk1 s TYR 102 Cb -0.10 -0.64 -0.03 0.00 0.38 0.00 0.00 41.96 41.57 1wk1 s TYR 102 CO 0.01 -0.10 1.93 0.12 -1.52 0.00 0.00 175.55 175.98 1wk1 s PHE 103 N 0.26 1.62 -1.03 -3.49 2.19 -0.71 -2.87 117.98 113.95 1wk1 s PHE 103 Ca -0.04 0.74 -0.23 0.00 0.33 0.00 0.00 56.93 57.73 1wk1 s PHE 103 Cb -0.09 -4.04 -0.02 0.00 -1.31 0.00 0.00 43.02 37.56 1wk1 s PHE 103 CO 0.00 -2.93 1.81 0.34 1.83 0.00 0.00 175.22 176.27 1wk1 s ASP 104 N 7.40 5.59 0.18 6.13 -1.08 0.73 -3.44 116.67 132.18 1wk1 s ASP 104 Ca 0.82 -1.24 -0.13 0.00 -0.52 0.00 0.00 52.55 51.48 1wk1 s ASP 104 Cb -0.21 -2.57 0.14 0.00 -1.46 0.00 0.00 42.92 38.82 1wk1 s ASP 104 CO 0.30 -2.38 1.80 1.23 0.52 0.00 0.00 175.17 176.64 1wk1 h GLY 105 N 16.18 0.77 0.44 2.66 0.00 -1.66 -2.52 103.07 118.93 1wk1 h GLY 105 Ca 0.18 -0.21 0.09 0.00 0.00 0.00 0.00 47.33 47.38 1wk1 h GLY 105 CO 1.29 0.16 0.23 3.21 0.00 0.00 0.00 176.54 181.42 1wk1 h ARG 106 N 0.58 0.41 -5.17 4.80 3.08 -1.77 -3.32 114.38 112.99 1wk1 h ARG 106 Ca 0.23 -0.02 -0.37 0.00 0.07 0.00 0.00 59.98 59.88 1wk1 h ARG 106 Cb 0.09 -0.09 -0.07 0.00 0.08 0.00 0.00 29.97 29.99 1wk1 h ARG 106 CO -0.13 0.27 1.54 0.45 -1.07 0.00 0.00 179.97 181.03 1wk1 n SER 107 N -4.98 0.40 -0.30 7.04 2.88 -0.95 -4.73 113.62 112.97 1wk1 n SER 107 Ca 0.08 -0.44 0.28 0.00 -1.33 0.00 0.00 58.87 57.46 1wk1 n SER 107 Cb 0.25 -1.05 0.51 0.00 -0.75 0.00 0.00 64.21 63.18 1wk1 n SER 107 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wk1 n GLY 108 N 6.16 -0.78 3.55 0.46 0.00 -1.26 -3.74 105.19 109.58 1wk1 n GLY 108 Ca 0.58 0.78 -0.39 0.00 0.00 0.00 0.00 46.02 46.99 1wk1 n GLY 108 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1wk1 s ASP 109 N -4.61 5.69 0.29 1.61 1.01 -1.26 -4.85 116.67 114.55 1wk1 s ASP 109 Ca -0.09 -0.14 0.02 0.00 0.71 0.00 0.00 52.55 53.05 1wk1 s ASP 109 Cb 0.31 -2.55 0.56 0.00 1.01 0.00 0.00 42.92 42.26 1wk1 s ASP 109 CO 0.73 -2.13 1.85 0.07 0.21 0.00 0.00 175.17 175.90 1wk1 h LYS 110 N 12.45 0.96 0.00 8.23 2.10 -1.93 0.30 116.57 138.68 1wk1 h LYS 110 Ca -0.22 -0.06 0.00 0.00 -2.00 0.00 0.00 60.65 58.37 1wk1 h LYS 110 Cb 1.10 -0.22 0.00 0.00 -0.90 0.00 0.00 32.23 32.21 1wk1 h LYS 110 CO 1.25 0.64 0.00 0.45 -2.00 0.00 0.00 179.45 179.79 1wk1 n SER 111 N -4.58 0.59 -1.79 7.07 2.88 -1.26 -2.40 113.62 114.12 1wk1 n SER 111 Ca 0.18 0.66 -0.20 0.00 -1.33 0.00 0.00 58.87 58.18 1wk1 n SER 111 Cb 0.33 -0.78 0.06 0.00 -0.75 0.00 0.00 64.21 63.07 1wk1 n SER 111 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1wk1 n LYS 112 N -2.17 3.13 -0.02 -1.46 4.76 0.10 -3.96 118.16 118.54 1wk1 n LYS 112 Ca 0.02 -3.90 -0.09 0.00 -2.87 0.00 0.00 58.31 51.46 1wk1 n LYS 112 Cb 0.19 -2.16 -0.14 0.00 -1.84 0.00 0.00 35.03 31.09 1wk1 n LYS 112 CO 0.00 0.00 0.00 1.33 -1.37 0.00 0.00 177.40 177.36 1wk1 n VAL 113 N -0.81 1.62 -1.63 -0.18 0.24 -1.01 -4.43 118.33 112.12 1wk1 n VAL 113 Ca 0.42 -0.79 -0.39 0.00 -2.04 0.00 0.00 64.34 61.54 1wk1 n VAL 113 Cb 0.91 -1.06 -0.03 0.00 -1.47 0.00 0.00 33.84 32.18 1wk1 n VAL 113 CO 0.00 0.00 0.00 0.26 -2.14 0.00 0.00 176.83 174.95 1wk1 s TRP 114 N -2.60 1.18 -0.01 6.34 0.52 -1.15 -0.20 118.94 123.03 1wk1 s TRP 114 Ca -0.05 1.17 0.03 0.00 0.02 0.00 0.00 56.10 57.28 1wk1 s TRP 114 Cb 0.08 -3.74 -0.01 0.00 -1.15 0.00 0.00 33.47 28.65 1wk1 s TRP 114 CO 0.82 -2.97 -0.11 0.99 0.02 0.00 0.00 176.95 175.70 1wk1 s THR 115 N 10.63 0.89 0.54 2.01 2.01 -1.14 -0.50 115.64 130.06 1wk1 s THR 115 Ca 0.95 -0.46 -0.13 0.00 0.31 0.00 0.00 61.69 62.36 1wk1 s THR 115 Cb -0.21 -0.75 -0.06 0.00 0.01 0.00 0.00 72.50 71.49 1wk1 s THR 115 CO 0.28 0.26 0.96 0.42 -0.69 0.00 0.00 174.62 175.85 1wk1 s THR 116 N -0.16 4.67 -0.07 -0.82 -4.23 -1.26 -0.44 115.64 113.33 1wk1 s THR 116 Ca 0.02 0.92 -0.31 0.00 -1.18 0.00 0.00 61.69 61.14 1wk1 s THR 116 Cb -0.05 -3.79 0.12 0.00 1.34 0.00 0.00 72.50 70.11 1wk1 s THR 116 CO -0.00 -0.85 1.03 -0.62 -0.54 0.00 0.00 174.62 173.63 1wk1 s ASP 117 N -3.59 -0.26 0.49 3.99 2.15 0.13 -4.86 116.67 114.72 1wk1 s ASP 117 Ca 0.55 -0.02 -0.23 0.00 0.43 0.00 0.00 52.55 53.29 1wk1 s ASP 117 Cb -0.10 0.29 -0.07 0.00 -0.30 0.00 0.00 42.92 42.73 1wk1 s ASP 117 CO 0.41 -0.47 1.24 1.07 -0.17 0.00 0.00 175.17 177.25 1wk1 n THR 118 N -0.20 3.13 0.26 1.71 5.66 -1.26 -2.37 114.28 121.22 1wk1 n THR 118 Ca -0.05 -0.50 -0.06 0.00 -3.05 0.00 0.00 64.05 60.39 1wk1 n THR 118 Cb 0.60 -1.51 0.07 0.00 -1.55 0.00 0.00 70.33 67.95 1wk1 n THR 118 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1wk1 n ALA 120 N -0.02 1.75 -2.05 0.00 0.00 -1.26 -3.53 120.51 115.41 1wk1 n ALA 120 Ca 0.19 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.20 1wk1 n ALA 120 Cb 0.85 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.27 1wk1 n ALA 120 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1wk1 s THR 121 N -1.54 3.31 -0.42 0.00 2.01 -1.22 -4.59 115.64 113.18 1wk1 s THR 121 Ca 0.00 0.73 -0.28 0.00 0.31 0.00 0.00 61.69 62.45 1wk1 s THR 121 Cb 0.00 -3.47 -0.01 0.00 0.01 0.00 0.00 72.50 69.03 1wk1 s THR 121 CO 0.00 -0.00 1.75 -2.16 -0.69 0.00 0.00 174.62 173.51 1wk1 s PRO 122 N 2.55 3.18 0.05 4.92 0.04 -1.26 -3.97 135.00 140.51 1wk1 s PRO 122 Ca 0.70 1.11 -0.01 0.00 0.04 0.00 0.00 61.00 62.84 1wk1 s PRO 122 Cb -0.36 -4.22 -0.04 0.00 0.04 0.00 0.00 34.50 29.92 1wk1 s PRO 122 CO 0.30 -2.05 -0.03 1.03 0.04 0.00 0.00 177.00 176.29 1wk1 s ARG 123 N 5.91 0.59 0.71 4.56 0.52 -1.07 -4.59 118.95 125.58 1wk1 s ARG 123 Ca 0.73 -1.16 -0.13 0.00 -0.52 0.00 0.00 55.73 54.65 1wk1 s ARG 123 Cb -0.18 0.20 0.02 0.00 0.52 0.00 0.00 34.95 35.52 1wk1 s ARG 123 CO 0.30 -0.11 1.10 -1.25 0.02 0.00 0.00 175.30 175.36 1wk1 s PRO 124 N -3.70 2.57 0.36 3.54 0.04 -1.25 -0.60 135.00 135.95 1wk1 s PRO 124 Ca 0.05 1.29 0.05 0.00 0.04 0.00 0.00 61.00 62.44 1wk1 s PRO 124 Cb 0.06 -1.93 -0.02 0.00 0.04 0.00 0.00 34.50 32.66 1wk1 s PRO 124 CO -0.09 -1.42 0.19 1.97 0.04 0.00 0.00 177.00 177.69 1wk1 n PHE 125 N -2.89 -0.21 -3.72 0.56 1.16 -1.26 0.17 117.46 111.27 1wk1 n PHE 125 Ca 0.10 -2.58 -0.17 0.00 -1.87 0.00 0.00 57.45 52.93 1wk1 n PHE 125 Cb 0.52 0.10 -0.16 0.00 -1.61 0.00 0.00 39.48 38.33 1wk1 n PHE 125 CO 0.00 0.00 0.00 0.42 -1.87 0.00 0.00 176.76 175.31 1wk1 s ILE 126 N -3.13 -0.10 0.21 1.97 1.01 -1.26 -1.00 121.20 118.90 1wk1 s ILE 126 Ca 0.27 0.31 -0.09 0.00 0.00 0.00 0.00 60.65 61.13 1wk1 s ILE 126 Cb 0.01 -0.15 -0.07 0.00 0.01 0.00 0.00 42.46 42.26 1wk1 s ILE 126 CO 0.19 0.13 0.53 0.00 0.00 0.00 0.00 174.94 175.79 1wk1 s GLN 128 N -2.73 0.52 0.54 0.00 0.74 0.27 -0.47 119.66 118.53 1wk1 s GLN 128 Ca 0.46 -0.82 -0.05 0.00 0.05 0.00 0.00 55.36 55.00 1wk1 s GLN 128 Cb -0.12 -0.18 -0.01 0.00 1.10 0.00 0.00 33.01 33.80 1wk1 s GLN 128 CO 0.21 0.02 0.84 0.15 -0.55 0.00 0.00 175.29 175.96 1wk1 s LYS 129 N -1.92 3.22 -0.66 1.67 1.02 -1.26 -2.25 119.74 119.57 1wk1 s LYS 129 Ca -0.08 0.08 -0.01 0.00 0.02 0.00 0.00 55.97 55.99 1wk1 s LYS 129 Cb -0.07 -2.32 0.43 0.00 -0.52 0.00 0.00 37.83 35.34 1wk1 s LYS 129 CO -0.01 -0.46 1.92 1.58 -0.92 0.00 0.00 175.35 177.46 1wk1 n HIS 130 N -2.42 3.14 -1.63 3.18 -0.00 -1.26 -4.64 115.22 111.59 1wk1 n HIS 130 Ca 0.03 -2.81 -0.33 0.00 0.46 0.00 0.00 57.72 55.07 1wk1 n HIS 130 Cb 0.56 -1.24 0.06 0.00 -0.12 0.00 0.00 29.99 29.25 1wk1 n HIS 130 CO 0.00 0.00 0.00 0.54 0.46 0.00 0.00 176.34 177.34 1wk1 n ARG 131 N -0.81 2.96 -0.11 1.57 5.12 -1.26 -4.59 116.66 119.54 1wk1 n ARG 131 Ca 0.58 -3.60 -0.19 0.00 -1.93 0.00 0.00 57.85 52.72 1wk1 n ARG 131 Cb 0.61 -2.28 -0.07 0.00 -1.16 0.00 0.00 32.46 29.56 1wk1 n ARG 131 CO 0.00 0.00 0.00 0.98 -1.93 0.00 0.00 177.63 176.68 1wk1 n TYR 132 N -0.80 0.31 -2.16 -1.55 9.36 -1.26 -5.00 117.16 116.07 1wk1 n TYR 132 Ca 0.56 0.14 -0.27 0.00 3.32 0.00 0.00 57.90 61.64 1wk1 n TYR 132 Cb 0.68 -0.85 0.06 0.00 -0.63 0.00 0.00 39.34 38.60 1wk1 n TYR 132 CO 0.00 0.00 0.00 0.34 0.22 0.00 0.00 176.86 177.42 1wk1 s ASP 133 N -6.70 5.14 -0.42 2.98 2.15 -1.26 -5.01 116.67 113.55 1wk1 s ASP 133 Ca -0.31 0.72 0.04 0.00 0.43 0.00 0.00 52.55 53.43 1wk1 s ASP 133 Cb 0.09 -1.48 0.45 0.00 -0.30 0.00 0.00 42.92 41.67 1wk1 s ASP 133 CO 0.46 -1.42 1.42 -1.54 -0.17 0.00 0.00 175.17 173.91 1wk1 n SER 134 N -2.89 5.67 -0.02 -0.34 3.41 -1.26 -4.77 113.62 113.42 1wk1 n SER 134 Ca 0.07 -3.76 -0.11 0.00 -0.26 0.00 0.00 58.87 54.81 1wk1 n SER 134 Cb 0.59 -0.53 -0.05 0.00 -0.26 0.00 0.00 64.21 63.96 1wk1 n SER 134 CO 0.00 0.00 0.00 -0.78 -0.16 0.00 0.00 175.04 174.10 1wk1 h ASP 135 N 2.21 0.16 -3.57 4.04 3.58 -1.98 -3.45 116.42 117.41 1wk1 h ASP 135 Ca 0.43 -0.07 -0.44 0.00 0.42 0.00 0.00 57.03 57.37 1wk1 h ASP 135 Cb 1.24 -0.04 -0.14 0.00 1.72 0.00 0.00 39.33 42.11 1wk1 h ASP 135 CO 0.99 0.18 -0.61 -1.38 -2.88 0.00 0.00 179.24 175.55 1wk1 s HIS 136 N -5.93 1.85 -0.45 0.28 -3.43 -1.26 -5.12 115.29 101.23 1wk1 s HIS 136 Ca -0.13 -1.03 -0.20 0.00 -0.80 0.00 0.00 55.06 52.89 1wk1 s HIS 136 Cb 0.07 -1.18 0.03 0.00 -1.43 0.00 0.00 32.58 30.07 1wk1 s HIS 136 CO 0.69 -0.10 0.62 0.21 -2.00 0.00 0.00 174.74 174.16 1wk1 s LYS 137 N -3.92 3.23 1.19 -0.38 2.36 -1.26 -5.06 119.74 115.90 1wk1 s LYS 137 Ca 0.36 -0.49 -0.19 0.00 -2.55 0.00 0.00 55.97 53.11 1wk1 s LYS 137 Cb 0.08 -3.98 0.28 0.00 -1.05 0.00 0.00 37.83 33.17 1wk1 s LYS 137 CO 0.15 -1.03 1.11 -1.25 1.55 0.00 0.00 175.35 175.87 1wk1 s PRO 138 N 2.74 -1.12 -0.62 4.03 0.04 -1.26 -5.03 135.00 133.79 1wk1 s PRO 138 Ca 0.20 -0.02 0.04 0.00 0.04 0.00 0.00 61.00 61.27 1wk1 s PRO 138 Cb -0.15 -1.60 0.16 0.00 0.04 0.00 0.00 34.50 32.94 1wk1 s PRO 138 CO 0.17 -3.65 0.41 -0.80 0.04 0.00 0.00 177.00 173.17 1wk1 s ASN 139 N -3.85 4.33 -0.35 6.66 0.01 -1.26 -5.05 114.94 115.43 1wk1 s ASN 139 Ca 0.70 -3.50 -0.01 0.00 -0.71 0.00 0.00 52.86 49.34 1wk1 s ASN 139 Cb -0.10 -1.49 0.08 0.00 0.41 0.00 0.00 41.25 40.15 1wk1 s ASN 139 CO 0.56 -0.14 0.09 -0.89 -1.51 0.00 0.00 177.10 175.21 1wk1 s THR 140 N -0.92 2.97 0.08 1.60 2.01 -1.26 -5.10 115.64 115.02 1wk1 s THR 140 Ca 0.23 -1.83 0.04 0.00 0.31 0.00 0.00 61.69 60.44 1wk1 s THR 140 Cb -0.10 -2.93 -0.04 0.00 0.01 0.00 0.00 72.50 69.44 1wk1 s THR 140 CO -0.12 -0.43 0.03 -0.51 -0.69 0.00 0.00 174.62 172.90 1wk1 s ILE 141 N 1.14 4.21 -0.88 1.82 2.07 -1.26 -4.88 121.20 123.41 1wk1 s ILE 141 Ca 0.03 -0.87 -0.25 0.00 -1.41 0.00 0.00 60.65 58.15 1wk1 s ILE 141 Cb -0.21 -3.00 -0.01 0.00 0.13 0.00 0.00 42.46 39.37 1wk1 s ILE 141 CO -0.04 0.15 1.73 -0.83 -1.91 0.00 0.00 174.94 174.04 1wk1 s GLY 142 N -2.26 0.56 0.08 1.50 0.00 -1.26 -4.51 107.32 101.44 1wk1 s GLY 142 Ca 0.26 -1.60 0.06 0.00 0.00 0.00 0.00 44.72 43.44 1wk1 s GLY 142 CO 0.19 3.17 -0.09 -0.35 0.00 0.00 0.00 173.10 176.02 1wk1 s ASP 143 N 6.78 4.49 0.55 1.64 2.15 -1.26 -5.06 116.67 125.96 1wk1 s ASP 143 Ca 0.60 -0.33 -0.18 0.00 0.43 0.00 0.00 52.55 53.07 1wk1 s ASP 143 Cb -0.06 -0.91 -0.11 0.00 -0.30 0.00 0.00 42.92 41.55 1wk1 s ASP 143 CO 0.01 0.20 0.30 0.00 -0.17 0.00 0.00 175.17 175.50 1wk1 n ALA 144 N 0.85 -1.82 -2.35 3.66 0.00 -1.26 -4.92 120.51 114.66 1wk1 n ALA 144 Ca -0.13 -0.04 -0.17 0.00 0.00 0.00 0.00 53.44 53.10 1wk1 n ALA 144 Cb 0.52 -1.68 -0.08 0.00 0.00 0.00 0.00 19.45 18.21 1wk1 n ALA 144 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1wk1 s SER 145 N -1.12 1.16 0.47 0.00 1.04 -1.26 -4.97 113.70 109.02 1wk1 s SER 145 Ca 0.65 -1.61 0.03 0.00 0.48 0.00 0.00 55.95 55.50 1wk1 s SER 145 Cb -0.46 0.52 0.01 0.00 0.10 0.00 0.00 66.02 66.20 1wk1 s SER 145 CO 0.58 -1.03 0.66 -0.83 0.98 0.00 0.00 173.24 173.60 1wk1 s GLY 146 N -3.29 1.77 0.00 7.32 0.00 -1.26 -4.97 107.32 106.89 1wk1 s GLY 146 Ca 0.39 -1.37 0.11 0.00 0.00 0.00 0.00 44.72 43.85 1wk1 s GLY 146 CO 0.22 -1.16 1.11 -1.55 0.00 0.00 0.00 173.10 171.72 1wk1 n PRO 147 N -2.08 0.49 -0.96 2.90 -0.04 -1.26 -4.86 135.00 129.20 1wk1 n PRO 147 Ca 0.06 0.00 -0.45 0.00 -0.04 0.00 0.00 63.50 63.07 1wk1 n PRO 147 Cb 0.59 -1.36 -0.09 0.00 -0.04 0.00 0.00 33.50 32.60 1wk1 n PRO 147 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1wk1 n SER 148 N -0.86 0.59 -3.67 3.54 3.41 -1.26 -4.89 113.62 110.47 1wk1 n SER 148 Ca 0.08 0.54 -0.12 0.00 -0.26 0.00 0.00 58.87 59.11 1wk1 n SER 148 Cb 0.04 -0.66 -0.12 0.00 -0.26 0.00 0.00 64.21 63.21 1wk1 n SER 148 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1wk1 s SER 149 N 4.20 0.10 0.00 4.04 0.15 -1.26 -5.20 113.70 115.72 1wk1 s SER 149 Ca 0.87 0.69 0.00 0.00 0.70 0.00 0.00 55.95 58.21 1wk1 s SER 149 Cb -1.10 0.81 0.00 0.00 -1.71 0.00 0.00 66.02 64.02 1wk1 s SER 149 CO 0.50 -0.23 0.00 0.61 1.20 0.00 0.00 173.24 175.32