#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 -0.03 0.41 1.61 1.04 -1.26 -5.16 113.70 110.31 1wk1 s SER 2 Ca 0.00 0.09 0.04 0.00 0.48 0.00 0.00 55.95 56.56 1wk1 s SER 2 Cb 0.00 0.07 -0.05 0.00 0.10 0.00 0.00 66.02 66.14 1wk1 s SER 2 CO 0.00 -0.04 0.05 -0.94 0.98 0.00 0.00 173.24 173.29 1wk1 s SER 3 N 0.27 3.23 0.00 7.02 1.04 -1.26 -4.96 113.70 119.04 1wk1 s SER 3 Ca -0.02 -1.52 0.00 0.00 0.48 0.00 0.00 55.95 54.89 1wk1 s SER 3 Cb -0.03 0.14 0.00 0.00 0.10 0.00 0.00 66.02 66.23 1wk1 s SER 3 CO -0.01 -0.71 0.00 0.61 0.98 0.00 0.00 173.24 174.11 1wk1 n GLY 4 N -0.94 0.79 3.42 7.32 0.00 -1.26 -5.08 105.19 109.44 1wk1 n GLY 4 Ca -0.08 -0.50 -0.36 0.00 0.00 0.00 0.00 46.02 45.08 1wk1 n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1wk1 s SER 5 N -2.47 4.86 0.37 1.61 0.15 -1.26 -5.10 113.70 111.87 1wk1 s SER 5 Ca 0.00 -0.24 -0.24 0.00 0.70 0.00 0.00 55.95 56.18 1wk1 s SER 5 Cb 0.00 -1.85 -0.10 0.00 -1.71 0.00 0.00 66.02 62.36 1wk1 s SER 5 CO 0.00 0.01 0.95 -0.44 1.20 0.00 0.00 173.24 174.96 1wk1 s SER 6 N 1.32 7.14 0.00 5.45 0.01 -1.26 -5.04 113.70 121.33 1wk1 s SER 6 Ca 0.04 1.78 0.00 0.00 1.31 0.00 0.00 55.95 59.09 1wk1 s SER 6 Cb -0.15 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.52 1wk1 s SER 6 CO 0.01 -0.21 0.00 0.61 0.41 0.00 0.00 173.24 174.06 1wk1 n GLY 7 N 0.04 0.66 3.69 3.44 0.00 -1.26 -5.02 105.19 106.74 1wk1 n GLY 7 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 1wk1 n GLY 7 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wk1 s VAL 8 N 1.17 3.07 0.08 1.61 1.01 -1.26 -4.98 120.40 121.09 1wk1 s VAL 8 Ca 0.00 0.54 -0.23 0.00 0.00 0.00 0.00 61.98 62.29 1wk1 s VAL 8 Cb 0.00 -3.35 -0.06 0.00 0.00 0.00 0.00 36.38 32.97 1wk1 s VAL 8 CO 0.00 0.00 0.70 -0.54 0.00 0.00 0.00 175.10 175.26 1wk1 s LYS 9 N 2.50 4.43 0.47 2.72 1.02 -1.26 -5.07 119.74 124.54 1wk1 s LYS 9 Ca 0.73 0.97 -0.02 0.00 0.02 0.00 0.00 55.97 57.67 1wk1 s LYS 9 Cb -0.39 -3.31 -0.01 0.00 -0.52 0.00 0.00 37.83 33.60 1wk1 s LYS 9 CO 0.32 0.45 0.72 -0.06 -0.92 0.00 0.00 175.35 175.85 1wk1 s PHE 10 N -0.58 3.33 -0.58 3.18 0.08 -1.26 -4.14 117.98 118.01 1wk1 s PHE 10 Ca 0.35 0.44 0.00 0.00 0.12 0.00 0.00 56.93 57.84 1wk1 s PHE 10 Cb -0.21 -2.34 0.00 0.00 -0.57 0.00 0.00 43.02 39.91 1wk1 s PHE 10 CO 0.22 -0.37 0.00 1.28 -0.10 0.00 0.00 175.22 176.25 1wk1 n LEU 11 N -2.17 -0.61 -3.84 -0.37 4.77 -0.49 -4.90 117.00 109.39 1wk1 n LEU 11 Ca 0.01 0.32 -0.18 0.00 -0.03 0.00 0.00 56.01 56.13 1wk1 n LEU 11 Cb 0.57 -1.59 -0.16 0.00 -2.33 0.00 0.00 43.42 39.91 1wk1 n LEU 11 CO 0.50 -0.09 -0.38 0.42 -1.33 0.00 0.00 177.39 176.50 1wk1 s THR 12 N -2.27 0.28 -0.12 -5.08 -4.23 -1.26 -5.05 115.64 97.91 1wk1 s THR 12 Ca 0.00 0.03 -0.29 0.00 -1.18 0.00 0.00 61.69 60.25 1wk1 s THR 12 Cb 0.00 -0.36 -0.05 0.00 1.34 0.00 0.00 72.50 73.43 1wk1 s THR 12 CO 0.00 0.17 1.84 -0.69 -0.54 0.00 0.00 174.62 175.40 1wk1 s VAL 13 N 1.01 3.36 -0.42 2.29 1.01 -1.26 -4.56 120.40 121.83 1wk1 s VAL 13 Ca -0.10 0.41 -0.22 0.00 0.00 0.00 0.00 61.98 62.07 1wk1 s VAL 13 Cb -0.14 -3.34 0.02 0.00 0.00 0.00 0.00 36.38 32.93 1wk1 s VAL 13 CO -0.01 -0.12 0.71 0.20 0.00 0.00 0.00 175.10 175.89 1wk1 s ASN 14 N 4.91 6.40 0.20 3.32 0.01 -0.94 -4.94 114.94 123.90 1wk1 s ASN 14 Ca 0.82 -0.08 -0.13 0.00 -0.71 0.00 0.00 52.86 52.75 1wk1 s ASN 14 Cb -0.33 -2.36 0.23 0.00 0.41 0.00 0.00 41.25 39.20 1wk1 s ASN 14 CO 0.34 -0.80 1.29 0.47 -1.51 0.00 0.00 177.10 176.89 1wk1 n ASP 15 N 6.42 -0.50 -3.60 -1.22 8.00 -1.26 -4.19 116.55 120.20 1wk1 n ASP 15 Ca 0.01 1.45 -0.38 0.00 0.71 0.00 0.00 54.79 56.58 1wk1 n ASP 15 Cb 0.48 -0.35 -0.12 0.00 -0.02 0.00 0.00 41.12 41.12 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 -5.24 0.34 -4.71 -2.24 8.00 -1.26 -4.61 116.55 106.82 1wk1 n ASP 16 Ca 0.09 0.26 -0.42 0.00 0.71 0.00 0.00 54.79 55.43 1wk1 n ASP 16 Cb 0.35 -0.74 -0.03 0.00 -0.02 0.00 0.00 41.12 40.67 1wk1 n ASP 16 CO 0.00 0.00 0.00 0.27 -0.39 0.00 0.00 177.20 177.08 1wk1 s ILE 17 N 6.63 4.77 -0.12 0.53 -4.36 -1.26 -4.55 121.20 122.84 1wk1 s ILE 17 Ca 1.07 2.02 -0.13 0.00 -0.26 0.00 0.00 60.65 63.35 1wk1 s ILE 17 Cb -1.08 -4.29 0.03 0.00 1.25 0.00 0.00 42.46 38.37 1wk1 s ILE 17 CO 0.44 0.17 0.36 -0.76 0.24 0.00 0.00 174.94 175.39 1wk1 s LEU 18 N 0.90 0.62 1.34 0.37 1.43 -0.42 -4.66 118.68 118.25 1wk1 s LEU 18 Ca 0.52 0.64 -0.18 0.00 -1.03 0.00 0.00 54.13 54.08 1wk1 s LEU 18 Cb -0.22 1.27 0.34 0.00 0.03 0.00 0.00 46.19 47.62 1wk1 s LEU 18 CO 0.28 -0.18 0.95 -0.94 0.23 0.00 0.00 176.35 176.70 1wk1 s SER 19 N -0.04 -0.42 0.10 2.29 1.04 -1.26 -3.24 113.70 112.17 1wk1 s SER 19 Ca -0.02 1.20 -0.24 0.00 0.48 0.00 0.00 55.95 57.36 1wk1 s SER 19 Cb -0.03 -1.79 -0.13 0.00 0.10 0.00 0.00 66.02 64.17 1wk1 s SER 19 CO 0.01 -5.02 1.71 -0.03 0.98 0.00 0.00 173.24 170.90 1wk1 h MET 20 N -3.18 -0.15 0.00 4.02 4.05 -1.80 0.54 114.93 118.40 1wk1 h MET 20 Ca -0.53 0.01 0.00 0.00 -0.28 0.00 0.00 59.70 58.90 1wk1 h MET 20 Cb 1.34 0.03 0.00 0.00 -0.80 0.00 0.00 31.60 32.18 1wk1 h MET 20 CO 0.39 -0.10 0.00 -0.35 0.23 0.00 0.00 176.91 177.07 1wk1 n PRO 21 N -5.19 0.27 -0.06 0.39 -0.04 -1.26 -2.31 135.00 126.81 1wk1 n PRO 21 Ca -0.07 0.11 -0.07 0.00 -0.04 0.00 0.00 63.50 63.43 1wk1 n PRO 21 Cb 0.11 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 31.99 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 -1.22 1.64 0.10 0.54 6.02 -0.61 -4.40 117.38 119.45 1wk1 n GLN 22 Ca 0.08 0.02 -0.05 0.00 -0.01 0.00 0.00 57.00 57.03 1wk1 n GLN 22 Cb 0.10 -1.31 -0.03 0.00 1.02 0.00 0.00 30.24 30.03 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 0.45 -0.37 -0.88 -1.58 0.00 0.27 -2.75 119.26 114.40 1wk1 h ALA 23 Ca -0.33 -0.08 0.23 0.00 0.00 0.00 0.00 54.91 54.74 1wk1 h ALA 23 Cb 1.69 0.14 -0.14 0.00 0.00 0.00 0.00 17.79 19.47 1wk1 h ALA 23 CO 0.00 -0.34 0.24 0.07 0.00 0.00 0.00 179.25 179.23 1wk1 h ARG 24 N -1.05 0.21 -0.25 0.00 0.11 -1.69 0.76 114.38 112.47 1wk1 h ARG 24 Ca -0.04 -0.01 -0.06 0.00 0.10 0.00 0.00 59.98 59.97 1wk1 h ARG 24 Cb 0.27 -0.05 -0.01 0.00 1.11 0.00 0.00 29.97 31.29 1wk1 h ARG 24 CO 0.06 0.14 -0.12 -0.97 0.10 0.00 0.00 179.97 179.17 1wk1 h ASN 25 N 0.22 0.39 0.48 0.08 -1.24 -1.77 -2.58 115.58 111.16 1wk1 h ASN 25 Ca 0.55 -0.09 -0.02 0.00 0.71 0.00 0.00 56.30 57.44 1wk1 h ASN 25 Cb 1.11 -0.10 0.00 0.00 0.73 0.00 0.00 38.32 40.06 1wk1 h ASN 25 CO -0.65 0.55 -0.23 0.15 -1.29 0.00 0.00 177.43 175.97 1wk1 h PHE 26 N 0.38 -0.59 -0.88 0.67 3.04 0.79 -2.43 116.94 117.92 1wk1 h PHE 26 Ca 0.07 -0.01 0.23 0.00 3.98 0.00 0.00 57.97 62.24 1wk1 h PHE 26 Cb 0.45 0.20 -0.14 0.00 2.56 0.00 0.00 35.95 39.02 1wk1 h PHE 26 CO 0.01 -0.37 0.27 0.00 -2.02 0.00 0.00 178.31 176.21 1wk1 h ALA 28 N 1.77 0.10 -0.49 0.00 0.00 -0.84 0.75 119.26 120.55 1wk1 h ALA 28 Ca 0.56 0.01 0.02 0.00 0.00 0.00 0.00 54.91 55.50 1wk1 h ALA 28 Cb 1.12 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.88 1wk1 h ALA 28 CO -0.63 -0.43 0.29 1.03 0.00 0.00 0.00 179.25 179.51 1wk1 h SER 29 N 0.07 0.46 -0.61 0.00 0.87 -0.31 -2.55 113.55 111.48 1wk1 h SER 29 Ca 0.04 0.01 -0.05 0.00 -1.23 0.00 0.00 61.79 60.56 1wk1 h SER 29 Cb 0.03 -0.09 -0.03 0.00 -0.44 0.00 0.00 62.40 61.87 1wk1 h SER 29 CO -0.05 0.32 0.19 0.00 -0.53 0.00 0.00 176.83 176.77 1wk1 h ALA 30 N 1.22 0.79 0.00 6.23 0.00 -0.86 -3.46 119.26 123.18 1wk1 h ALA 30 Ca 0.20 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wk1 h ALA 30 Cb 0.03 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.59 1wk1 h ALA 30 CO -0.10 0.46 0.00 0.41 0.00 0.00 0.00 179.25 180.02 1wk1 n GLY 31 N -0.72 0.31 0.00 0.00 0.00 0.36 -5.00 105.19 100.14 1wk1 n GLY 31 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 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 1.96 3.53 -0.02 0.00 0.23 -4.82 105.19 106.08 1wk1 n GLY 32 Ca 0.00 -0.70 -0.10 0.00 0.00 0.00 0.00 46.02 45.21 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 -2.84 -0.39 0.16 1.61 -0.85 -1.03 -1.50 117.35 112.50 1wk1 s TYR 33 Ca 0.00 0.10 -0.33 0.00 -0.52 0.00 0.00 57.07 56.33 1wk1 s TYR 33 Cb 0.00 0.57 -0.16 0.00 0.38 0.00 0.00 41.96 42.74 1wk1 s TYR 33 CO 0.00 -0.95 1.04 1.28 -1.52 0.00 0.00 175.55 175.40 1wk1 n LEU 34 N -0.39 0.90 -4.61 -3.49 4.77 -1.26 0.11 117.00 113.03 1wk1 n LEU 34 Ca -0.13 1.15 -0.43 0.00 -0.03 0.00 0.00 56.01 56.57 1wk1 n LEU 34 Cb 0.63 -1.14 -0.03 0.00 -2.33 0.00 0.00 43.42 40.56 1wk1 n LEU 34 CO 0.14 -1.66 0.89 0.00 -1.33 0.00 0.00 177.39 175.43 1wk1 s ALA 35 N -0.36 3.35 0.94 -1.18 0.00 0.23 -4.49 121.76 120.25 1wk1 s ALA 35 Ca 0.73 -0.37 -0.11 0.00 0.00 0.00 0.00 51.96 52.21 1wk1 s ALA 35 Cb -0.91 -3.69 0.16 0.00 0.00 0.00 0.00 23.12 18.68 1wk1 s ALA 35 CO 0.54 -1.80 1.11 -0.51 0.00 0.00 0.00 175.76 175.11 1wk1 s ASP 36 N 2.01 2.84 -0.48 0.00 1.01 -1.26 -3.52 116.67 117.28 1wk1 s ASP 36 Ca 0.43 1.97 0.07 0.00 0.71 0.00 0.00 52.55 55.73 1wk1 s ASP 36 Cb -0.10 -2.48 0.26 0.00 1.01 0.00 0.00 42.92 41.60 1wk1 s ASP 36 CO 0.22 -3.11 0.63 0.47 0.21 0.00 0.00 175.17 173.59 1wk1 n ASP 37 N -4.23 1.59 -3.90 0.27 9.92 -1.26 -4.87 116.55 114.07 1wk1 n ASP 37 Ca 0.10 -3.00 -0.30 0.00 -0.53 0.00 0.00 54.79 51.05 1wk1 n ASP 37 Cb 0.53 -0.65 -0.14 0.00 -0.64 0.00 0.00 41.12 40.22 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 -1.78 3.92 0.00 0.64 2.34 -1.26 -4.80 118.68 117.74 1wk1 s LEU 38 Ca 0.38 -2.50 0.00 0.00 0.06 0.00 0.00 54.13 52.07 1wk1 s LEU 38 Cb 0.18 -1.44 0.00 0.00 -0.56 0.00 0.00 46.19 44.37 1wk1 s LEU 38 CO -0.08 -0.31 0.00 0.61 -1.06 0.00 0.00 176.35 175.52 1wk1 n GLY 39 N 3.77 4.32 0.28 -3.48 0.00 -1.26 -4.80 105.19 104.02 1wk1 n GLY 39 Ca 0.04 -0.65 -0.01 0.00 0.00 0.00 0.00 46.02 45.40 1wk1 n GLY 39 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1wk1 h ASP 40 N 0.00 0.68 0.60 1.61 3.58 -1.99 0.19 116.42 121.09 1wk1 h ASP 40 Ca 0.00 0.02 -0.25 0.00 0.42 0.00 0.00 57.03 57.22 1wk1 h ASP 40 Cb 0.00 -0.12 -0.00 0.00 1.72 0.00 0.00 39.33 40.93 1wk1 h ASP 40 CO 0.00 0.44 -1.10 -0.78 -2.88 0.00 0.00 179.24 174.92 1wk1 h ASP 41 N 0.81 0.38 -0.26 2.28 1.82 -1.98 -1.91 116.42 117.56 1wk1 h ASP 41 Ca 0.32 -0.37 -0.03 0.00 -0.39 0.00 0.00 57.03 56.57 1wk1 h ASP 41 Cb 0.16 -0.12 -0.01 0.00 0.68 0.00 0.00 39.33 40.04 1wk1 h ASP 41 CO -0.17 1.24 0.06 0.50 -1.61 0.00 0.00 179.24 179.27 1wk1 h LYS 42 N 0.10 0.42 -0.05 0.28 1.63 -1.73 -1.53 116.57 115.69 1wk1 h LYS 42 Ca -0.10 -0.10 -0.05 0.00 -0.85 0.00 0.00 60.65 59.55 1wk1 h LYS 42 Cb 1.80 -0.06 0.00 0.00 -0.60 0.00 0.00 32.23 33.38 1wk1 h LYS 42 CO 0.18 0.52 -0.17 -0.97 -3.45 0.00 0.00 179.45 175.56 1wk1 h ASN 43 N 0.26 0.24 -0.86 4.20 -1.24 -0.74 -3.09 115.58 114.35 1wk1 h ASN 43 Ca 0.08 -0.62 0.15 0.00 0.71 0.00 0.00 56.30 56.62 1wk1 h ASN 43 Cb 0.28 -0.07 -0.06 0.00 0.73 0.00 0.00 38.32 39.20 1wk1 h ASN 43 CO 0.00 0.82 0.56 0.78 -1.29 0.00 0.00 177.43 178.30 1wk1 h ASN 44 N -0.33 0.56 -0.30 1.15 2.35 -1.36 -0.43 115.58 117.22 1wk1 h ASN 44 Ca -0.01 0.04 -0.03 0.00 -0.55 0.00 0.00 56.30 55.75 1wk1 h ASN 44 Cb 0.80 -0.07 -0.01 0.00 0.05 0.00 0.00 38.32 39.08 1wk1 h ASN 44 CO 0.04 0.28 0.08 0.15 -1.65 0.00 0.00 177.43 176.33 1wk1 h PHE 45 N 0.60 0.50 0.10 1.19 3.57 -1.27 -3.19 116.94 118.44 1wk1 h PHE 45 Ca 0.43 -0.06 -0.01 0.00 3.53 0.00 0.00 57.97 61.87 1wk1 h PHE 45 Cb 0.79 -0.14 0.00 0.00 2.79 0.00 0.00 35.95 39.39 1wk1 h PHE 45 CO -0.00 0.53 -0.05 1.88 -2.23 0.00 0.00 178.31 178.44 1wk1 h TYR 46 N 0.33 -0.13 -0.83 0.41 0.05 -1.14 -3.06 116.97 112.61 1wk1 h TYR 46 Ca 0.10 -0.00 0.25 0.00 0.05 0.00 0.00 58.73 59.13 1wk1 h TYR 46 Cb 0.27 0.04 -0.15 0.00 1.01 0.00 0.00 36.73 37.90 1wk1 h TYR 46 CO 0.01 0.12 0.11 0.45 -1.05 0.00 0.00 178.16 177.80 1wk1 n SER 47 N -5.04 -0.01 0.20 3.88 2.88 -0.30 0.70 113.62 115.92 1wk1 n SER 47 Ca -0.08 1.40 -0.12 0.00 -1.33 0.00 0.00 58.87 58.74 1wk1 n SER 47 Cb 0.17 -0.55 -0.06 0.00 -0.75 0.00 0.00 64.21 63.02 1wk1 n SER 47 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 1wk1 h SER 48 N 0.00 -0.88 0.49 -3.46 0.87 -1.53 -1.95 113.55 107.08 1wk1 h SER 48 Ca 0.55 0.07 0.00 0.00 -1.23 0.00 0.00 61.79 61.18 1wk1 h SER 48 Cb 1.22 0.29 0.00 0.00 -0.44 0.00 0.00 62.40 63.47 1wk1 h SER 48 CO -0.75 -0.43 0.00 0.16 -0.53 0.00 0.00 176.83 175.28 1wk1 h ILE 49 N -0.66 0.00 -0.24 2.23 3.07 -0.78 -2.13 117.51 119.00 1wk1 h ILE 49 Ca -0.04 -0.22 -0.06 0.00 1.55 0.00 0.00 64.86 66.08 1wk1 h ILE 49 Cb 0.57 1.11 -0.04 0.00 -0.27 0.00 0.00 36.82 38.19 1wk1 h ILE 49 CO -0.03 0.00 0.08 0.00 -1.05 0.00 0.00 178.15 177.15 1wk1 n ALA 50 N -2.00 3.17 -1.53 0.16 0.00 0.22 -4.81 120.51 115.72 1wk1 n ALA 50 Ca -0.01 -0.75 -0.33 0.00 0.00 0.00 0.00 53.44 52.36 1wk1 n ALA 50 Cb 0.18 -1.08 -0.08 0.00 0.00 0.00 0.00 19.45 18.46 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 0.12 0.61 -2.25 0.00 0.00 -0.80 -0.88 120.51 117.31 1wk1 n ALA 51 Ca 0.13 -0.83 -0.21 0.00 0.00 0.00 0.00 53.44 52.53 1wk1 n ALA 51 Cb 0.68 -2.92 -0.02 0.00 0.00 0.00 0.00 19.45 17.19 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 14.20 -5.85 -3.96 0.00 3.02 -1.26 -4.97 115.26 116.44 1wk1 n ASN 52 Ca 0.48 0.08 -0.24 0.00 -0.03 0.00 0.00 54.58 54.88 1wk1 n ASN 52 Cb 0.37 -4.93 -0.17 0.00 -0.61 0.00 0.00 39.78 34.44 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 -2.99 0.94 -0.14 3.41 2.01 -0.05 -4.70 115.64 114.11 1wk1 s THR 53 Ca 0.00 -0.33 -0.04 0.00 0.31 0.00 0.00 61.69 61.63 1wk1 s THR 53 Cb 0.00 -0.91 -0.03 0.00 0.01 0.00 0.00 72.50 71.57 1wk1 s THR 53 CO 0.00 0.32 -0.01 -1.10 -0.69 0.00 0.00 174.62 173.14 1wk1 s GLN 54 N 0.99 3.54 0.11 4.92 1.11 -1.26 -3.66 119.66 125.41 1wk1 s GLN 54 Ca -0.09 -0.46 -0.02 0.00 0.01 0.00 0.00 55.36 54.81 1wk1 s GLN 54 Cb -0.15 -2.94 -0.04 0.00 -1.01 0.00 0.00 33.01 28.88 1wk1 s GLN 54 CO 0.00 0.37 0.04 -0.59 0.01 0.00 0.00 175.29 175.13 1wk1 s PHE 55 N 0.02 0.71 0.99 0.91 -0.71 -1.06 -4.16 117.98 114.68 1wk1 s PHE 55 Ca 0.02 -1.14 -0.12 0.00 -1.04 0.00 0.00 56.93 54.64 1wk1 s PHE 55 Cb -0.13 -0.42 0.18 0.00 -1.21 0.00 0.00 43.02 41.44 1wk1 s PHE 55 CO 0.02 -0.49 1.10 -1.58 -1.34 0.00 0.00 175.22 172.94 1wk1 s TRP 56 N -4.00 2.19 0.31 3.49 0.52 0.12 0.86 118.94 122.43 1wk1 s TRP 56 Ca 0.18 0.94 -0.01 0.00 0.02 0.00 0.00 56.10 57.23 1wk1 s TRP 56 Cb 0.07 -3.30 0.00 0.00 -1.15 0.00 0.00 33.47 29.10 1wk1 s TRP 56 CO -0.02 -2.80 0.41 0.44 0.02 0.00 0.00 176.95 175.00 1wk1 n ILE 57 N -4.10 0.00 0.33 2.03 -5.35 -1.24 -4.44 119.36 106.60 1wk1 n ILE 57 Ca 0.05 -1.62 0.15 0.00 -0.27 0.00 0.00 62.75 61.06 1wk1 n ILE 57 Cb 0.58 0.98 0.56 0.00 -1.74 0.00 0.00 39.64 40.02 1wk1 n ILE 57 CO 0.00 0.00 0.00 1.23 -1.76 0.00 0.00 176.55 176.02 1wk1 h GLY 58 N 1.74 0.00 -5.62 3.28 0.00 -1.78 -3.43 103.07 97.26 1wk1 h GLY 58 Ca -0.24 0.00 -0.57 0.00 0.00 0.00 0.00 47.33 46.53 1wk1 h GLY 58 CO 0.32 0.00 0.99 -2.27 0.00 0.00 0.00 176.54 175.58 1wk1 s LEU 59 N -5.53 4.03 -0.08 3.11 2.96 -1.26 -0.47 118.68 121.45 1wk1 s LEU 59 Ca 0.03 1.56 -0.10 0.00 -0.22 0.00 0.00 54.13 55.40 1wk1 s LEU 59 Cb 0.09 -3.54 0.02 0.00 0.50 0.00 0.00 46.19 43.27 1wk1 s LEU 59 CO 0.51 -0.99 0.27 0.72 -1.32 0.00 0.00 176.35 175.54 1wk1 s PHE 60 N 4.19 -0.25 0.31 5.38 -0.12 -0.84 -2.68 117.98 123.97 1wk1 s PHE 60 Ca 0.60 0.58 -0.27 0.00 -0.05 0.00 0.00 56.93 57.79 1wk1 s PHE 60 Cb -0.22 0.09 -0.10 0.00 -0.63 0.00 0.00 43.02 42.17 1wk1 s PHE 60 CO 0.22 -0.20 0.95 0.21 -0.05 0.00 0.00 175.22 176.35 1wk1 s LYS 61 N -0.24 4.64 0.55 1.99 2.20 -0.53 -0.38 119.74 127.96 1wk1 s LYS 61 Ca -0.04 1.38 0.08 0.00 -0.36 0.00 0.00 55.97 57.04 1wk1 s LYS 61 Cb -0.03 -2.91 0.06 0.00 -1.51 0.00 0.00 37.83 33.44 1wk1 s LYS 61 CO 0.01 0.32 0.65 1.21 -0.36 0.00 0.00 175.35 177.18 1wk1 s ASN 62 N -1.50 5.00 0.14 1.43 2.47 0.28 -4.80 114.94 117.96 1wk1 s ASN 62 Ca 0.48 -0.93 -0.25 0.00 0.42 0.00 0.00 52.86 52.58 1wk1 s ASN 62 Cb -0.21 0.24 -0.02 0.00 -1.45 0.00 0.00 41.25 39.81 1wk1 s ASN 62 CO 0.26 -1.21 1.62 0.28 -3.72 0.00 0.00 177.10 174.33 1wk1 h SER 63 N 0.41 -0.90 -0.77 -4.21 0.02 -1.98 -1.77 113.55 104.35 1wk1 h SER 63 Ca -0.33 0.13 0.18 0.00 -0.84 0.00 0.00 61.79 60.93 1wk1 h SER 63 Cb 1.29 0.39 -0.13 0.00 0.14 0.00 0.00 62.40 64.08 1wk1 h SER 63 CO 0.46 -0.34 0.03 0.44 -1.14 0.00 0.00 176.83 176.29 1wk1 h ASP 64 N -0.37 -0.31 0.00 3.07 3.32 -2.04 -3.45 116.42 116.65 1wk1 h ASP 64 Ca 0.10 0.20 0.00 0.00 0.02 0.00 0.00 57.03 57.34 1wk1 h ASP 64 Cb 0.51 0.33 0.00 0.00 0.22 0.00 0.00 39.33 40.40 1wk1 h ASP 64 CO -0.33 -0.17 0.00 0.61 -1.72 0.00 0.00 179.24 177.63 1wk1 n GLY 65 N -1.42 0.43 3.94 2.75 0.00 -0.66 -5.14 105.19 105.09 1wk1 n GLY 65 Ca 0.14 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.94 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 0.00 3.35 -0.15 1.61 -0.21 -1.26 -4.80 119.66 118.21 1wk1 s GLN 66 Ca 0.00 -0.77 -0.17 0.00 0.02 0.00 0.00 55.36 54.44 1wk1 s GLN 66 Cb 0.00 -2.85 -0.04 0.00 1.00 0.00 0.00 33.01 31.11 1wk1 s GLN 66 CO 0.00 0.45 0.42 -0.06 -2.12 0.00 0.00 175.29 173.97 1wk1 s PHE 67 N -1.95 3.46 0.38 0.91 0.08 -1.26 -0.55 117.98 119.06 1wk1 s PHE 67 Ca 0.34 0.76 0.01 0.00 0.12 0.00 0.00 56.93 58.15 1wk1 s PHE 67 Cb -0.09 -2.50 0.01 0.00 -0.57 0.00 0.00 43.02 39.86 1wk1 s PHE 67 CO 0.28 0.14 0.05 0.66 -0.10 0.00 0.00 175.22 176.25 1wk1 n TYR 68 N 3.86 0.61 -5.08 0.36 4.02 0.48 -1.70 117.16 119.72 1wk1 n TYR 68 Ca -0.08 -1.85 -0.30 0.00 -0.01 0.00 0.00 57.90 55.65 1wk1 n TYR 68 Cb 0.51 -0.26 -0.17 0.00 -0.02 0.00 0.00 39.34 39.40 1wk1 n TYR 68 CO 0.00 0.00 0.00 -1.58 -1.01 0.00 0.00 176.86 174.27 1wk1 s TRP 69 N -2.32 2.31 -0.39 -0.72 0.52 0.74 -1.99 118.94 117.09 1wk1 s TRP 69 Ca 0.04 -0.91 -0.28 0.00 0.02 0.00 0.00 56.10 54.96 1wk1 s TRP 69 Cb -0.00 -1.56 -0.01 0.00 -1.15 0.00 0.00 33.47 30.75 1wk1 s TRP 69 CO 0.02 -0.37 1.68 0.34 0.02 0.00 0.00 176.95 178.64 1wk1 s ASP 70 N 0.37 5.97 -0.41 2.95 2.15 0.38 -2.79 116.67 125.30 1wk1 s ASP 70 Ca -0.17 1.03 0.05 0.00 0.43 0.00 0.00 52.55 53.89 1wk1 s ASP 70 Cb -0.17 -2.53 0.58 0.00 -0.30 0.00 0.00 42.92 40.50 1wk1 s ASP 70 CO 0.07 -1.70 1.74 0.54 -0.17 0.00 0.00 175.17 175.66 1wk1 n ARG 71 N 8.41 2.18 0.00 4.34 5.12 -1.26 -4.70 116.66 130.76 1wk1 n ARG 71 Ca 0.20 -3.14 0.00 0.00 -1.93 0.00 0.00 57.85 52.98 1wk1 n ARG 71 Cb 0.48 -2.06 0.00 0.00 -1.16 0.00 0.00 32.46 29.71 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 -1.11 -1.36 3.66 -0.13 0.00 -1.26 -4.65 105.19 100.34 1wk1 n GLY 72 Ca 0.50 -2.20 -0.41 0.00 0.00 0.00 0.00 46.02 43.91 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 -0.54 4.24 0.00 1.61 0.74 -1.26 -4.10 119.66 120.34 1wk1 s GLN 73 Ca 0.00 0.79 0.00 0.00 0.05 0.00 0.00 55.36 56.20 1wk1 s GLN 73 Cb 0.00 -3.59 0.00 0.00 1.10 0.00 0.00 33.01 30.52 1wk1 s GLN 73 CO 0.00 -0.31 0.00 0.41 -0.55 0.00 0.00 175.29 174.84 1wk1 n GLY 74 N 3.68 1.30 3.56 2.59 0.00 -1.26 -4.97 105.19 110.10 1wk1 n GLY 74 Ca 0.02 -0.07 -0.43 0.00 0.00 0.00 0.00 46.02 45.53 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 2.10 -1.81 -0.61 2.08 -1.26 -4.84 119.36 115.03 1wk1 n ILE 75 Ca 0.00 -0.50 -0.42 0.00 0.56 0.00 0.00 62.75 62.39 1wk1 n ILE 75 Cb 0.00 -0.91 -0.03 0.00 -0.75 0.00 0.00 39.64 37.95 1wk1 n ILE 75 CO 0.00 0.00 0.00 0.54 0.56 0.00 0.00 176.55 177.65 1wk1 s ASN 76 N -0.72 6.50 1.10 4.38 2.20 -1.26 -4.71 114.94 122.43 1wk1 s ASN 76 Ca 0.61 2.65 -0.16 0.00 -0.94 0.00 0.00 52.86 55.02 1wk1 s ASN 76 Cb -0.64 -2.57 0.24 0.00 -2.00 0.00 0.00 41.25 36.28 1wk1 s ASN 76 CO 0.58 -0.95 1.10 -2.16 -2.94 0.00 0.00 177.10 172.73 1wk1 s PRO 77 N 2.64 -0.43 -0.01 3.55 0.04 -1.26 -4.71 135.00 134.82 1wk1 s PRO 77 Ca 0.78 0.22 0.08 0.00 0.04 0.00 0.00 61.00 62.11 1wk1 s PRO 77 Cb -0.43 -1.66 -0.02 0.00 0.04 0.00 0.00 34.50 32.42 1wk1 s PRO 77 CO 0.34 -3.24 -0.24 0.34 0.04 0.00 0.00 177.00 174.24 1wk1 s ASP 78 N -3.66 3.21 -0.23 6.66 -1.08 -1.12 -4.89 116.67 115.55 1wk1 s ASP 78 Ca 0.68 -0.45 -0.26 0.00 -0.52 0.00 0.00 52.55 52.01 1wk1 s ASP 78 Cb -0.14 -0.40 -0.00 0.00 -1.46 0.00 0.00 42.92 40.91 1wk1 s ASP 78 CO 0.57 0.31 0.87 -0.22 0.52 0.00 0.00 175.17 177.23 1wk1 s LEU 79 N -0.72 4.09 -0.72 -1.34 1.98 -1.26 -0.19 118.68 120.52 1wk1 s LEU 79 Ca 0.11 1.12 -0.25 0.00 -2.89 0.00 0.00 54.13 52.22 1wk1 s LEU 79 Cb -0.10 -3.26 -0.14 0.00 0.66 0.00 0.00 46.19 43.34 1wk1 s LEU 79 CO -0.00 -0.54 2.42 -0.11 -1.89 0.00 0.00 176.35 176.22 1wk1 n LEU 80 N 6.01 1.51 -0.85 -0.68 7.94 -0.69 -4.71 117.00 125.54 1wk1 n LEU 80 Ca 0.07 -0.89 0.01 0.00 -1.11 0.00 0.00 56.01 54.10 1wk1 n LEU 80 Cb 0.47 -1.45 0.20 0.00 0.53 0.00 0.00 43.42 43.17 1wk1 n LEU 80 CO 0.48 -1.96 0.55 -0.46 -1.11 0.00 0.00 177.39 174.90 1wk1 n ASN 81 N 15.61 2.23 -4.81 1.96 6.94 -1.26 -4.97 115.26 130.96 1wk1 n ASN 81 Ca 0.47 -3.74 -0.38 0.00 -0.02 0.00 0.00 54.58 50.90 1wk1 n ASN 81 Cb 0.41 -0.57 -0.06 0.00 -2.36 0.00 0.00 39.78 37.19 1wk1 n ASN 81 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1wk1 s GLN 82 N -3.20 4.19 0.31 -3.83 -2.07 -1.26 -4.98 119.66 108.82 1wk1 s GLN 82 Ca 0.41 0.73 0.09 0.00 -1.82 0.00 0.00 55.36 54.77 1wk1 s GLN 82 Cb 0.38 -3.21 0.49 0.00 -1.09 0.00 0.00 33.01 29.58 1wk1 s GLN 82 CO -0.02 0.62 1.70 -1.00 -1.32 0.00 0.00 175.29 175.27 1wk1 h PRO 83 N 4.44 0.09 -5.96 9.60 0.13 -2.03 -3.43 132.00 134.84 1wk1 h PRO 83 Ca -0.49 -0.05 -0.59 0.00 -0.87 0.00 0.00 66.00 64.00 1wk1 h PRO 83 Cb 1.21 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.28 1wk1 h PRO 83 CO 0.64 0.55 -0.13 0.42 -0.23 0.00 0.00 178.00 179.24 1wk1 s ILE 84 N -3.97 5.02 0.02 -3.56 1.01 -1.26 -5.08 121.20 113.38 1wk1 s ILE 84 Ca -0.03 0.99 -0.04 0.00 0.00 0.00 0.00 60.65 61.57 1wk1 s ILE 84 Cb 0.13 -3.80 -0.01 0.00 0.01 0.00 0.00 42.46 38.79 1wk1 s ILE 84 CO 0.76 0.47 0.05 0.42 0.00 0.00 0.00 174.94 176.64 1wk1 s THR 85 N -0.40 0.10 -1.57 2.92 -4.23 -1.26 -4.95 115.64 106.25 1wk1 s THR 85 Ca 0.26 -0.86 0.15 0.00 -1.18 0.00 0.00 61.69 60.07 1wk1 s THR 85 Cb -0.17 -0.42 0.31 0.00 1.34 0.00 0.00 72.50 73.57 1wk1 s THR 85 CO 0.14 -0.47 1.22 -1.22 -0.54 0.00 0.00 174.62 173.74 1wk1 n TYR 86 N 1.43 0.39 -1.16 3.99 4.01 -1.26 -5.03 117.16 119.53 1wk1 n TYR 86 Ca -0.23 -0.30 -0.46 0.00 -0.16 0.00 0.00 57.90 56.75 1wk1 n TYR 86 Cb 0.56 -0.01 -0.06 0.00 -0.31 0.00 0.00 39.34 39.51 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 0.92 0.57 -0.77 -0.72 5.03 -1.26 -3.20 117.44 118.00 1wk1 n TRP 87 Ca 0.14 0.81 -0.30 0.00 3.03 0.00 0.00 57.50 61.18 1wk1 n TRP 87 Cb 0.46 -1.60 0.25 0.00 -1.03 0.00 0.00 31.31 29.39 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 0.22 0.01 -0.46 6.99 0.00 0.38 -4.66 121.76 124.25 1wk1 s ALA 88 Ca 0.70 -0.74 -0.32 0.00 0.00 0.00 0.00 51.96 51.60 1wk1 s ALA 88 Cb -0.98 -2.98 -0.11 0.00 0.00 0.00 0.00 23.12 19.05 1wk1 s ALA 88 CO 0.45 -3.91 2.31 0.09 0.00 0.00 0.00 175.76 174.70 1wk1 n ASN 89 N -5.04 2.01 0.00 0.00 3.02 -1.26 -0.09 115.26 113.90 1wk1 n ASN 89 Ca 0.11 0.17 0.00 0.00 -0.03 0.00 0.00 54.58 54.82 1wk1 n ASN 89 Cb 0.59 -1.31 0.00 0.00 -0.61 0.00 0.00 39.78 38.45 1wk1 n ASN 89 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1wk1 n GLY 90 N 6.37 2.96 3.64 7.41 0.00 -1.26 -5.05 105.19 119.27 1wk1 n GLY 90 Ca 0.43 -0.13 -0.35 0.00 0.00 0.00 0.00 46.02 45.97 1wk1 n GLY 90 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1wk1 n GLU 91 N 0.00 0.38 -2.26 1.61 4.71 0.87 -4.40 120.64 121.56 1wk1 n GLU 91 Ca 0.00 0.19 -0.39 0.00 -0.01 0.00 0.00 57.16 56.96 1wk1 n GLU 91 Cb 0.00 -2.30 -0.02 0.00 -1.01 0.00 0.00 31.44 28.11 1wk1 n GLU 91 CO 0.00 0.00 0.00 -1.25 0.09 0.00 0.00 177.13 175.97 1wk1 s PRO 92 N -3.63 4.09 -0.26 3.49 0.04 -1.26 -4.58 135.00 132.89 1wk1 s PRO 92 Ca 0.73 1.91 -0.26 0.00 0.04 0.00 0.00 61.00 63.42 1wk1 s PRO 92 Cb -0.32 -2.74 0.00 0.00 0.04 0.00 0.00 34.50 31.48 1wk1 s PRO 92 CO 0.51 -0.31 0.91 0.45 0.04 0.00 0.00 177.00 178.60 1wk1 s SER 93 N -1.02 6.88 -0.79 6.66 0.15 -1.26 -4.93 113.70 119.39 1wk1 s SER 93 Ca 0.56 1.05 -0.07 0.00 0.70 0.00 0.00 55.95 58.19 1wk1 s SER 93 Cb -0.32 -2.47 -0.12 0.00 -1.71 0.00 0.00 66.02 61.39 1wk1 s SER 93 CO 0.41 -0.62 2.70 -0.46 1.20 0.00 0.00 173.24 176.47 1wk1 n ASN 94 N 6.24 5.83 -4.86 5.45 0.23 -1.26 -4.88 115.26 122.02 1wk1 n ASN 94 Ca 0.08 -2.38 -0.37 0.00 -0.53 0.00 0.00 54.58 51.38 1wk1 n ASN 94 Cb 0.47 -1.25 -0.06 0.00 -2.08 0.00 0.00 39.78 36.86 1wk1 n ASN 94 CO 0.00 0.00 0.00 -0.62 -0.93 0.00 0.00 177.26 175.71 1wk1 s ASP 95 N 2.56 6.35 0.25 0.53 2.15 -1.26 -5.00 116.67 122.24 1wk1 s ASP 95 Ca 0.54 0.43 0.02 0.00 0.43 0.00 0.00 52.55 53.97 1wk1 s ASP 95 Cb 0.18 -2.06 0.31 0.00 -0.30 0.00 0.00 42.92 41.05 1wk1 s ASP 95 CO -0.03 0.38 1.63 1.55 -0.17 0.00 0.00 175.17 178.52 1wk1 h PRO 96 N 5.23 0.39 -0.02 4.34 0.13 -2.04 -3.23 132.00 136.80 1wk1 h PRO 96 Ca -0.53 -0.21 -0.14 0.00 -0.87 0.00 0.00 66.00 64.25 1wk1 h PRO 96 Cb 1.22 0.01 0.01 0.00 0.13 0.00 0.00 31.00 32.36 1wk1 h PRO 96 CO 0.61 0.76 -0.54 1.79 -0.23 0.00 0.00 178.00 180.39 1wk1 h THR 97 N 0.32 1.43 -3.42 1.56 1.35 -1.98 -3.43 112.91 108.74 1wk1 h THR 97 Ca 0.02 -2.01 -0.60 0.00 -0.55 0.00 0.00 66.41 63.27 1wk1 h THR 97 Cb 0.91 2.54 -0.10 0.00 -1.73 0.00 0.00 68.15 69.77 1wk1 h THR 97 CO 0.08 0.58 0.39 -0.13 -0.25 0.00 0.00 175.52 176.19 1wk1 s ARG 98 N -3.29 3.99 0.00 4.72 0.52 -1.22 -4.22 118.95 119.46 1wk1 s ARG 98 Ca -0.13 0.61 0.00 0.00 -0.52 0.00 0.00 55.73 55.69 1wk1 s ARG 98 Cb 0.04 -3.72 0.00 0.00 0.52 0.00 0.00 34.95 31.79 1wk1 s ARG 98 CO 0.81 -0.65 0.00 1.04 0.02 0.00 0.00 175.30 176.53 1wk1 n GLN 99 N 6.15 0.40 -3.19 3.54 6.02 -1.01 -4.41 117.38 124.89 1wk1 n GLN 99 Ca 0.04 0.00 -0.32 0.00 -0.01 0.00 0.00 57.00 56.70 1wk1 n GLN 99 Cb 0.48 -0.88 -0.06 0.00 1.02 0.00 0.00 30.24 30.80 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 -1.94 4.20 -0.00 0.00 1.01 -1.09 -0.47 120.40 122.11 1wk1 s VAL 101 Ca 0.52 -0.68 0.01 0.00 0.00 0.00 0.00 61.98 61.84 1wk1 s VAL 101 Cb -0.11 -2.92 -0.00 0.00 0.00 0.00 0.00 36.38 33.35 1wk1 s VAL 101 CO 0.18 0.30 -0.05 -0.72 0.00 0.00 0.00 175.10 174.82 1wk1 s TYR 102 N -1.17 0.42 -0.59 5.22 1.13 -0.51 -3.63 117.35 118.23 1wk1 s TYR 102 Ca 0.22 -0.08 -0.26 0.00 -1.41 0.00 0.00 57.07 55.54 1wk1 s TYR 102 Cb -0.12 -0.27 -0.06 0.00 -1.10 0.00 0.00 41.96 40.41 1wk1 s TYR 102 CO 0.13 -0.01 2.22 0.12 -2.51 0.00 0.00 175.55 175.51 1wk1 s PHE 103 N -0.12 1.29 -1.01 -3.49 5.36 0.25 -3.10 117.98 117.18 1wk1 s PHE 103 Ca 0.02 1.34 -0.23 0.00 -0.96 0.00 0.00 56.93 57.09 1wk1 s PHE 103 Cb -0.02 -3.74 0.03 0.00 -0.34 0.00 0.00 43.02 38.96 1wk1 s PHE 103 CO -0.00 -2.31 1.55 0.34 -1.46 0.00 0.00 175.22 173.34 1wk1 s ASP 104 N 10.62 6.26 0.18 6.13 2.15 0.14 -2.57 116.67 139.58 1wk1 s ASP 104 Ca 0.86 -1.34 -0.04 0.00 0.43 0.00 0.00 52.55 52.47 1wk1 s ASP 104 Cb -0.15 -2.57 0.07 0.00 -0.30 0.00 0.00 42.92 39.98 1wk1 s ASP 104 CO 0.21 -1.73 1.46 1.23 -0.17 0.00 0.00 175.17 176.18 1wk1 h GLY 105 N 13.71 0.59 -2.00 2.66 0.00 -1.81 -3.00 103.07 113.21 1wk1 h GLY 105 Ca 0.19 -0.74 -0.05 0.00 0.00 0.00 0.00 47.33 46.73 1wk1 h GLY 105 CO 1.39 0.66 0.07 0.54 0.00 0.00 0.00 176.54 179.20 1wk1 n ARG 106 N -3.92 1.72 -0.12 4.80 1.74 -1.26 -4.11 116.66 115.51 1wk1 n ARG 106 Ca -0.04 -0.78 0.02 0.00 -0.77 0.00 0.00 57.85 56.27 1wk1 n ARG 106 Cb 0.65 -1.53 0.06 0.00 -1.02 0.00 0.00 32.46 30.62 1wk1 n ARG 106 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1wk1 n SER 107 N 0.13 1.32 0.00 0.55 2.88 -1.13 -4.85 113.62 112.51 1wk1 n SER 107 Ca 0.10 -2.09 0.00 0.00 -1.33 0.00 0.00 58.87 55.55 1wk1 n SER 107 Cb 0.62 -0.34 0.00 0.00 -0.75 0.00 0.00 64.21 63.74 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 0.36 2.45 3.26 0.46 0.00 -1.26 -4.90 105.19 105.57 1wk1 n GLY 108 Ca 0.05 -0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.90 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 0.06 0.98 -0.03 1.61 1.01 -1.26 -5.06 116.67 113.98 1wk1 s ASP 109 Ca 0.00 -1.58 0.19 0.00 0.71 0.00 0.00 52.55 51.87 1wk1 s ASP 109 Cb 0.00 0.49 -0.29 0.00 1.01 0.00 0.00 42.92 44.13 1wk1 s ASP 109 CO 0.00 -0.98 0.42 2.29 0.21 0.00 0.00 175.17 177.11 1wk1 n LYS 110 N -0.47 0.58 0.00 8.23 -0.00 -1.26 -4.23 118.16 121.01 1wk1 n LYS 110 Ca 0.05 -0.17 0.14 0.00 -0.00 0.00 0.00 58.31 58.33 1wk1 n LYS 110 Cb 0.64 -1.45 0.59 0.00 -0.00 0.00 0.00 35.03 34.81 1wk1 n LYS 110 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.40 176.27 1wk1 n SER 111 N -2.14 0.16 -2.16 -5.58 3.41 -1.26 -3.61 113.62 102.44 1wk1 n SER 111 Ca -0.03 0.06 -0.11 0.00 -0.26 0.00 0.00 58.87 58.53 1wk1 n SER 111 Cb 0.49 -0.27 0.05 0.00 -0.26 0.00 0.00 64.21 64.22 1wk1 n SER 111 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1wk1 n LYS 112 N -1.36 2.54 0.04 4.33 5.02 -1.23 -4.31 118.16 123.19 1wk1 n LYS 112 Ca 0.10 -3.73 -0.10 0.00 -2.02 0.00 0.00 58.31 52.56 1wk1 n LYS 112 Cb 0.31 -1.84 -0.13 0.00 -0.02 0.00 0.00 35.03 33.34 1wk1 n LYS 112 CO 0.00 0.00 0.00 -0.39 -0.52 0.00 0.00 177.40 176.49 1wk1 h VAL 113 N 3.61 1.32 -1.27 -0.18 -1.51 -1.62 -3.38 116.25 113.22 1wk1 h VAL 113 Ca 0.12 -3.04 -0.35 0.00 -1.23 0.00 0.00 66.70 62.20 1wk1 h VAL 113 Cb 1.42 2.71 0.01 0.00 -2.13 0.00 0.00 31.29 33.30 1wk1 h VAL 113 CO 0.45 0.80 1.23 0.79 -1.23 0.00 0.00 177.57 179.61 1wk1 n TRP 114 N -3.30 1.35 -4.85 5.19 7.02 -1.19 0.27 117.44 121.93 1wk1 n TRP 114 Ca -0.09 0.09 -0.25 0.00 -1.02 0.00 0.00 57.50 56.22 1wk1 n TRP 114 Cb 1.00 -2.63 -0.15 0.00 -2.42 0.00 0.00 31.31 27.11 1wk1 n TRP 114 CO 0.00 0.00 0.00 0.99 -2.02 0.00 0.00 177.69 176.66 1wk1 s THR 115 N 12.89 1.40 0.19 -0.99 2.01 -1.18 -0.47 115.64 129.50 1wk1 s THR 115 Ca 0.97 -0.75 -0.18 0.00 0.31 0.00 0.00 61.69 62.04 1wk1 s THR 115 Cb -0.17 -1.17 -0.08 0.00 0.01 0.00 0.00 72.50 71.09 1wk1 s THR 115 CO 0.22 0.40 0.67 0.42 -0.69 0.00 0.00 174.62 175.63 1wk1 s THR 116 N -0.34 4.66 0.29 -0.82 -4.23 -1.26 -1.42 115.64 112.51 1wk1 s THR 116 Ca 0.05 1.15 -0.19 0.00 -1.18 0.00 0.00 61.69 61.52 1wk1 s THR 116 Cb -0.08 -3.83 0.02 0.00 1.34 0.00 0.00 72.50 69.96 1wk1 s THR 116 CO -0.00 0.24 0.70 -0.62 -0.54 0.00 0.00 174.62 174.40 1wk1 s ASP 117 N -1.63 -0.19 0.48 3.99 2.15 0.38 -4.93 116.67 116.92 1wk1 s ASP 117 Ca 0.41 -0.73 -0.23 0.00 0.43 0.00 0.00 52.55 52.43 1wk1 s ASP 117 Cb -0.16 0.73 -0.07 0.00 -0.30 0.00 0.00 42.92 43.12 1wk1 s ASP 117 CO 0.20 -1.38 1.26 0.28 -0.17 0.00 0.00 175.17 175.36 1wk1 s THR 118 N -3.69 2.66 -0.29 1.71 -1.32 -1.26 -2.40 115.64 111.04 1wk1 s THR 118 Ca 0.13 0.51 0.02 0.00 -1.21 0.00 0.00 61.69 61.15 1wk1 s THR 118 Cb -0.05 -3.27 0.28 0.00 -1.51 0.00 0.00 72.50 67.95 1wk1 s THR 118 CO 0.08 0.01 1.30 0.00 -2.21 0.00 0.00 174.62 173.80 1wk1 n ALA 120 N -0.08 1.76 -2.54 0.00 0.00 -1.26 -3.55 120.51 114.85 1wk1 n ALA 120 Ca 0.22 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.23 1wk1 n ALA 120 Cb 0.91 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.33 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 -0.97 4.41 -0.37 0.00 2.01 -1.22 -4.74 115.64 114.74 1wk1 s THR 121 Ca 0.00 1.72 -0.28 0.00 0.31 0.00 0.00 61.69 63.44 1wk1 s THR 121 Cb 0.00 -4.10 -0.01 0.00 0.01 0.00 0.00 72.50 68.39 1wk1 s THR 121 CO 0.00 0.06 1.72 -2.16 -0.69 0.00 0.00 174.62 173.54 1wk1 s PRO 122 N 1.67 3.33 0.04 4.92 0.04 -1.26 -4.08 135.00 139.65 1wk1 s PRO 122 Ca 0.55 1.24 -0.01 0.00 0.04 0.00 0.00 61.00 62.82 1wk1 s PRO 122 Cb -0.24 -4.18 -0.03 0.00 0.04 0.00 0.00 34.50 30.09 1wk1 s PRO 122 CO 0.24 -1.87 -0.02 1.03 0.04 0.00 0.00 177.00 176.43 1wk1 s ARG 123 N 5.62 0.51 0.87 4.56 0.52 -1.20 -4.67 118.95 125.15 1wk1 s ARG 123 Ca 0.74 -0.97 -0.11 0.00 -0.52 0.00 0.00 55.73 54.87 1wk1 s ARG 123 Cb -0.20 0.18 0.11 0.00 0.52 0.00 0.00 34.95 35.57 1wk1 s ARG 123 CO 0.32 -0.10 1.09 -1.25 0.02 0.00 0.00 175.30 175.39 1wk1 s PRO 124 N -2.98 1.50 0.26 3.54 0.04 -1.26 -1.30 135.00 134.80 1wk1 s PRO 124 Ca -0.02 0.91 0.01 0.00 0.04 0.00 0.00 61.00 61.94 1wk1 s PRO 124 Cb 0.01 -1.83 -0.00 0.00 0.04 0.00 0.00 34.50 32.72 1wk1 s PRO 124 CO -0.07 -2.09 0.32 1.97 0.04 0.00 0.00 177.00 177.17 1wk1 n PHE 125 N -3.79 -1.03 -3.68 0.56 -1.74 -1.26 0.13 117.46 106.65 1wk1 n PHE 125 Ca 0.07 -1.86 -0.18 0.00 -0.56 0.00 0.00 57.45 54.93 1wk1 n PHE 125 Cb 0.55 0.36 -0.17 0.00 1.52 0.00 0.00 39.48 41.74 1wk1 n PHE 125 CO 0.00 0.00 0.00 0.42 -0.56 0.00 0.00 176.76 176.62 1wk1 s ILE 126 N -2.80 -0.17 0.09 1.97 1.01 -1.26 -2.22 121.20 117.81 1wk1 s ILE 126 Ca 0.24 0.38 -0.22 0.00 0.00 0.00 0.00 60.65 61.04 1wk1 s ILE 126 Cb -0.00 -0.22 -0.07 0.00 0.01 0.00 0.00 42.46 42.19 1wk1 s ILE 126 CO 0.17 0.16 0.67 0.00 0.00 0.00 0.00 174.94 175.93 1wk1 s GLN 128 N -0.84 0.89 0.64 0.00 0.74 0.12 -1.40 119.66 119.80 1wk1 s GLN 128 Ca 0.33 -0.55 -0.08 0.00 0.05 0.00 0.00 55.36 55.11 1wk1 s GLN 128 Cb -0.21 -0.86 0.02 0.00 1.10 0.00 0.00 33.01 33.06 1wk1 s GLN 128 CO 0.22 0.22 0.98 0.15 -0.55 0.00 0.00 175.29 176.31 1wk1 s LYS 129 N -0.67 2.80 0.50 1.67 1.02 -1.26 -2.47 119.74 121.34 1wk1 s LYS 129 Ca 0.02 0.11 -0.03 0.00 0.02 0.00 0.00 55.97 56.10 1wk1 s LYS 129 Cb -0.06 -2.18 -0.00 0.00 -0.52 0.00 0.00 37.83 35.07 1wk1 s LYS 129 CO 0.00 -0.88 0.77 -3.38 -0.92 0.00 0.00 175.35 170.94 1wk1 s HIS 130 N -3.14 3.29 0.09 3.18 -3.43 -1.26 -5.00 115.29 109.01 1wk1 s HIS 130 Ca 0.56 0.47 -0.29 0.00 -0.80 0.00 0.00 55.06 54.99 1wk1 s HIS 130 Cb -0.11 -2.46 -0.05 0.00 -1.43 0.00 0.00 32.58 28.53 1wk1 s HIS 130 CO 0.47 -0.51 0.92 1.03 -2.00 0.00 0.00 174.74 174.66 1wk1 s ARG 131 N -4.74 4.65 0.43 -0.38 0.52 -1.26 -4.93 118.95 113.24 1wk1 s ARG 131 Ca 0.50 1.37 0.23 0.00 -0.52 0.00 0.00 55.73 57.32 1wk1 s ARG 131 Cb -0.10 -3.38 1.23 0.00 0.52 0.00 0.00 34.95 33.22 1wk1 s ARG 131 CO 0.41 0.20 1.75 0.10 0.02 0.00 0.00 175.30 177.79 1wk1 h TYR 132 N 5.70 0.52 -2.01 -0.53 -0.00 -2.06 -0.10 116.97 118.49 1wk1 h TYR 132 Ca -0.43 0.02 -0.72 0.00 0.00 0.00 0.00 58.73 57.60 1wk1 h TYR 132 Cb 1.21 -0.15 -0.32 0.00 0.00 0.00 0.00 36.73 37.47 1wk1 h TYR 132 CO 0.65 0.01 0.43 -0.25 -0.00 0.00 0.00 178.16 179.00 1wk1 n ASP 133 N -4.56 6.45 -2.31 0.10 8.00 -1.26 -4.75 116.55 118.22 1wk1 n ASP 133 Ca 0.27 -3.75 -0.34 0.00 0.71 0.00 0.00 54.79 51.68 1wk1 n ASP 133 Cb 1.03 -0.89 0.07 0.00 -0.02 0.00 0.00 41.12 41.31 1wk1 n ASP 133 CO 0.00 0.00 0.00 -0.24 -0.39 0.00 0.00 177.20 176.57 1wk1 n SER 134 N -0.36 7.28 -4.78 -2.24 2.88 -0.05 -4.98 113.62 111.37 1wk1 n SER 134 Ca 0.46 -3.79 -0.38 0.00 -1.33 0.00 0.00 58.87 53.83 1wk1 n SER 134 Cb 0.35 -0.89 -0.06 0.00 -0.75 0.00 0.00 64.21 62.87 1wk1 n SER 134 CO 0.00 0.00 0.00 -1.81 -1.23 0.00 0.00 175.04 172.00 1wk1 s ASP 135 N -2.07 6.86 -0.30 -3.46 1.01 -1.26 -5.01 116.67 112.45 1wk1 s ASP 135 Ca 0.62 1.02 -0.17 0.00 0.71 0.00 0.00 52.55 54.73 1wk1 s ASP 135 Cb 0.49 -2.31 0.18 0.00 1.01 0.00 0.00 42.92 42.30 1wk1 s ASP 135 CO -0.02 0.18 1.16 -2.28 0.21 0.00 0.00 175.17 174.41 1wk1 s HIS 136 N -0.42 -0.32 -0.23 4.23 2.46 -1.26 -5.15 115.29 114.60 1wk1 s HIS 136 Ca 0.27 0.57 -0.03 0.00 0.47 0.00 0.00 55.06 56.34 1wk1 s HIS 136 Cb -0.17 0.19 0.01 0.00 -0.13 0.00 0.00 32.58 32.48 1wk1 s HIS 136 CO 0.14 -0.16 -0.05 -1.59 -2.47 0.00 0.00 174.74 170.61 1wk1 s LYS 137 N 2.07 3.17 -0.02 2.88 -2.85 -1.26 -5.01 119.74 118.71 1wk1 s LYS 137 Ca -0.02 -0.76 -0.25 0.00 -1.00 0.00 0.00 55.97 53.94 1wk1 s LYS 137 Cb -0.03 -3.00 -0.19 0.00 -2.06 0.00 0.00 37.83 32.55 1wk1 s LYS 137 CO -0.16 -0.28 1.23 -1.00 0.10 0.00 0.00 175.35 175.24 1wk1 h PRO 138 N 8.08 -0.06 -1.89 1.78 0.13 -2.06 -3.47 132.00 134.51 1wk1 h PRO 138 Ca -0.39 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.73 1wk1 h PRO 138 Cb 1.14 0.01 -0.20 0.00 0.13 0.00 0.00 31.00 32.08 1wk1 h PRO 138 CO 0.60 0.40 0.27 -0.80 -0.23 0.00 0.00 178.00 178.24 1wk1 s ASN 139 N -5.61 -0.60 -0.01 1.44 0.01 -1.26 -5.04 114.94 103.87 1wk1 s ASN 139 Ca -0.15 0.78 0.11 0.00 -0.71 0.00 0.00 52.86 52.88 1wk1 s ASN 139 Cb 0.02 0.65 -0.14 0.00 0.41 0.00 0.00 41.25 42.19 1wk1 s ASN 139 CO 0.64 -0.48 0.37 1.07 -1.51 0.00 0.00 177.10 177.20 1wk1 n THR 140 N 1.22 0.00 -3.64 1.60 5.66 -1.26 -5.01 114.28 112.85 1wk1 n THR 140 Ca -0.16 -0.25 -0.09 0.00 -3.05 0.00 0.00 64.05 60.50 1wk1 n THR 140 Cb 0.57 0.72 -0.07 0.00 -1.55 0.00 0.00 70.33 70.00 1wk1 n THR 140 CO 0.00 0.00 0.00 -0.51 -3.05 0.00 0.00 175.07 171.51 1wk1 s ILE 141 N -2.29 0.00 0.30 1.09 2.07 -1.26 -5.18 121.20 115.93 1wk1 s ILE 141 Ca 0.01 0.00 0.04 0.00 -1.41 0.00 0.00 60.65 59.29 1wk1 s ILE 141 Cb 0.08 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.65 1wk1 s ILE 141 CO 0.45 0.00 0.16 0.61 -1.91 0.00 0.00 174.94 174.25 1wk1 n GLY 142 N 2.77 3.30 3.48 1.50 0.00 -1.26 -5.18 105.19 109.80 1wk1 n GLY 142 Ca -0.14 -1.99 -0.14 0.00 0.00 0.00 0.00 46.02 43.75 1wk1 n GLY 142 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1wk1 s ASP 143 N -2.96 -0.56 0.15 1.61 1.01 -1.26 -5.19 116.67 109.47 1wk1 s ASP 143 Ca 0.23 0.31 0.02 0.00 0.71 0.00 0.00 52.55 53.82 1wk1 s ASP 143 Cb 0.01 0.52 -0.04 0.00 1.01 0.00 0.00 42.92 44.42 1wk1 s ASP 143 CO 0.16 -0.73 -0.03 0.00 0.21 0.00 0.00 175.17 174.78 1wk1 s ALA 144 N -2.46 1.25 0.52 5.23 0.00 -1.26 -5.17 121.76 119.87 1wk1 s ALA 144 Ca -0.03 -1.51 0.07 0.00 0.00 0.00 0.00 51.96 50.49 1wk1 s ALA 144 Cb -0.01 0.37 0.03 0.00 0.00 0.00 0.00 23.12 23.51 1wk1 s ALA 144 CO -0.02 -0.27 0.45 0.45 0.00 0.00 0.00 175.76 176.37 1wk1 s SER 145 N -3.13 4.77 0.00 0.00 0.15 -1.26 -5.14 113.70 109.09 1wk1 s SER 145 Ca 0.19 -1.09 0.00 0.00 0.70 0.00 0.00 55.95 55.76 1wk1 s SER 145 Cb 0.05 0.19 0.00 0.00 -1.71 0.00 0.00 66.02 64.55 1wk1 s SER 145 CO 0.01 -1.04 0.00 0.61 1.20 0.00 0.00 173.24 174.02 1wk1 n GLY 146 N -1.78 -2.16 0.00 9.45 0.00 -1.26 -4.82 105.19 104.62 1wk1 n GLY 146 Ca 0.02 -1.37 0.08 0.00 0.00 0.00 0.00 46.02 44.74 1wk1 n GLY 146 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wk1 n PRO 147 N 0.00 0.49 -3.79 1.61 -0.04 -1.26 -4.84 135.00 127.17 1wk1 n PRO 147 Ca 0.00 0.00 -0.27 0.00 -0.04 0.00 0.00 63.50 63.19 1wk1 n PRO 147 Cb 0.00 -1.48 0.04 0.00 -0.04 0.00 0.00 33.50 32.02 1wk1 n PRO 147 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1wk1 n SER 148 N -0.98 -4.55 -4.15 3.54 2.88 -1.26 -4.94 113.62 104.17 1wk1 n SER 148 Ca 0.11 -0.72 -0.38 0.00 -1.33 0.00 0.00 58.87 56.55 1wk1 n SER 148 Cb 0.05 -4.25 -0.07 0.00 -0.75 0.00 0.00 64.21 59.19 1wk1 n SER 148 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1wk1 s SER 149 N -3.51 5.76 0.00 -3.46 0.15 -1.26 -5.28 113.70 106.10 1wk1 s SER 149 Ca 0.52 -3.09 0.00 0.00 0.70 0.00 0.00 55.95 54.08 1wk1 s SER 149 Cb -0.25 -1.94 0.00 0.00 -1.71 0.00 0.00 66.02 62.12 1wk1 s SER 149 CO 0.80 -0.35 0.00 0.61 1.20 0.00 0.00 173.24 175.50