#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 4.81 -0.16 1.61 0.01 -1.26 -5.10 113.70 113.62 1wk1 s SER 2 Ca 0.00 -0.04 -0.05 0.00 1.31 0.00 0.00 55.95 57.17 1wk1 s SER 2 Cb 0.00 -1.51 0.08 0.00 0.21 0.00 0.00 66.02 64.80 1wk1 s SER 2 CO 0.00 0.28 0.29 -0.44 0.41 0.00 0.00 173.24 173.78 1wk1 s SER 3 N -0.28 0.36 -0.44 2.44 0.01 -1.26 -5.11 113.70 109.42 1wk1 s SER 3 Ca 0.05 0.54 0.02 0.00 1.31 0.00 0.00 55.95 57.87 1wk1 s SER 3 Cb -0.13 0.80 0.14 0.00 0.21 0.00 0.00 66.02 67.04 1wk1 s SER 3 CO 0.02 -0.25 0.24 -0.83 0.41 0.00 0.00 173.24 172.83 1wk1 s GLY 4 N 2.45 1.67 -0.13 3.44 0.00 -1.26 -5.07 107.32 108.42 1wk1 s GLY 4 Ca 0.02 -2.59 -0.04 0.00 0.00 0.00 0.00 44.72 42.11 1wk1 s GLY 4 CO -0.10 1.55 0.23 -1.35 0.00 0.00 0.00 173.10 173.42 1wk1 s SER 5 N 0.35 0.64 0.09 1.64 1.04 -1.26 -5.04 113.70 111.16 1wk1 s SER 5 Ca 0.18 0.38 -0.19 0.00 0.48 0.00 0.00 55.95 56.80 1wk1 s SER 5 Cb -0.24 0.52 -0.08 0.00 0.10 0.00 0.00 66.02 66.33 1wk1 s SER 5 CO 0.00 -0.26 1.56 0.77 0.98 0.00 0.00 173.24 176.29 1wk1 h SER 6 N 8.31 0.41 0.00 7.02 4.64 -2.03 -3.48 113.55 128.42 1wk1 h SER 6 Ca -0.14 -0.27 0.00 0.00 -0.47 0.00 0.00 61.79 60.91 1wk1 h SER 6 Cb 1.12 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 63.10 1wk1 h SER 6 CO 0.16 0.57 0.00 0.61 -0.87 0.00 0.00 176.83 177.30 1wk1 n GLY 7 N -0.44 -1.51 3.68 -0.77 0.00 -1.26 -5.12 105.19 99.78 1wk1 n GLY 7 Ca -0.03 0.68 -0.42 0.00 0.00 0.00 0.00 46.02 46.24 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 0.37 4.82 0.69 1.61 0.11 -1.26 -5.02 120.40 121.71 1wk1 s VAL 8 Ca 0.00 1.88 -0.16 0.00 -2.93 0.00 0.00 61.98 60.77 1wk1 s VAL 8 Cb 0.00 -4.24 0.01 0.00 -1.53 0.00 0.00 36.38 30.62 1wk1 s VAL 8 CO 0.00 0.00 1.24 -0.54 -3.33 0.00 0.00 175.10 172.47 1wk1 s LYS 9 N 2.13 2.37 0.04 1.54 1.02 -1.26 -5.02 119.74 120.56 1wk1 s LYS 9 Ca 0.44 1.87 0.03 0.00 0.02 0.00 0.00 55.97 58.34 1wk1 s LYS 9 Cb -0.17 -1.85 -0.04 0.00 -0.52 0.00 0.00 37.83 35.25 1wk1 s LYS 9 CO 0.15 -1.69 -0.02 -0.06 -0.92 0.00 0.00 175.35 172.81 1wk1 s PHE 10 N -1.74 2.98 -1.22 3.18 0.08 -1.26 -4.57 117.98 115.42 1wk1 s PHE 10 Ca 0.77 -0.00 -0.05 0.00 0.12 0.00 0.00 56.93 57.77 1wk1 s PHE 10 Cb -0.32 -1.60 0.01 0.00 -0.57 0.00 0.00 43.02 40.54 1wk1 s PHE 10 CO 0.42 0.44 1.05 1.28 -0.10 0.00 0.00 175.22 178.31 1wk1 n LEU 11 N 1.14 -3.54 -3.76 -0.37 4.77 0.11 -4.99 117.00 110.37 1wk1 n LEU 11 Ca -0.13 -0.53 -0.12 0.00 -0.03 0.00 0.00 56.01 55.19 1wk1 n LEU 11 Cb 0.52 -2.92 -0.12 0.00 -2.33 0.00 0.00 43.42 38.57 1wk1 n LEU 11 CO 0.35 0.52 -0.11 0.42 -1.33 0.00 0.00 177.39 177.24 1wk1 s THR 12 N -3.31 -0.02 -0.48 -5.08 -4.23 -1.26 -5.05 115.64 96.21 1wk1 s THR 12 Ca 0.35 0.08 -0.28 0.00 -1.18 0.00 0.00 61.69 60.66 1wk1 s THR 12 Cb -0.16 -0.36 -0.01 0.00 1.34 0.00 0.00 72.50 73.31 1wk1 s THR 12 CO 0.69 0.03 1.72 -0.69 -0.54 0.00 0.00 174.62 175.83 1wk1 s VAL 13 N 0.71 3.52 -0.37 2.29 1.01 -1.26 -4.49 120.40 121.81 1wk1 s VAL 13 Ca -0.05 0.46 -0.27 0.00 0.00 0.00 0.00 61.98 62.12 1wk1 s VAL 13 Cb -0.06 -3.93 0.02 0.00 0.00 0.00 0.00 36.38 32.41 1wk1 s VAL 13 CO -0.04 -0.74 1.00 0.20 0.00 0.00 0.00 175.10 175.52 1wk1 s ASN 14 N 6.36 6.75 0.24 3.32 0.01 -1.09 -4.93 114.94 125.60 1wk1 s ASN 14 Ca 0.69 0.70 -0.15 0.00 -0.71 0.00 0.00 52.86 53.39 1wk1 s ASN 14 Cb -0.16 -2.50 0.29 0.00 0.41 0.00 0.00 41.25 39.29 1wk1 s ASN 14 CO 0.28 -0.93 1.55 0.44 -1.51 0.00 0.00 177.10 176.93 1wk1 h ASP 15 N 8.48 -1.32 0.00 -1.22 5.19 -1.92 -3.37 116.42 122.26 1wk1 h ASP 15 Ca -0.22 0.31 -0.43 0.00 -0.62 0.00 0.00 57.03 56.07 1wk1 h ASP 15 Cb 1.07 0.73 -0.06 0.00 0.18 0.00 0.00 39.33 41.25 1wk1 h ASP 15 CO 1.02 -0.30 1.26 0.47 -3.12 0.00 0.00 179.24 178.57 1wk1 n ASP 16 N -5.51 0.30 -4.71 6.45 8.00 -1.26 -4.54 116.55 115.28 1wk1 n ASP 16 Ca 0.11 0.22 -0.42 0.00 0.71 0.00 0.00 54.79 55.42 1wk1 n ASP 16 Cb 0.42 -0.69 -0.03 0.00 -0.02 0.00 0.00 41.12 40.80 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 6.31 4.64 -0.11 0.53 -4.36 -1.26 -4.46 121.20 122.48 1wk1 s ILE 17 Ca 1.00 1.94 -0.11 0.00 -0.26 0.00 0.00 60.65 63.22 1wk1 s ILE 17 Cb -1.00 -4.24 0.03 0.00 1.25 0.00 0.00 42.46 38.50 1wk1 s ILE 17 CO 0.40 0.18 0.31 -0.76 0.24 0.00 0.00 174.94 175.31 1wk1 s LEU 18 N 0.83 0.82 1.01 0.37 1.43 0.35 -4.63 118.68 118.86 1wk1 s LEU 18 Ca 0.52 0.58 -0.11 0.00 -1.03 0.00 0.00 54.13 54.09 1wk1 s LEU 18 Cb -0.23 1.09 0.20 0.00 0.03 0.00 0.00 46.19 47.28 1wk1 s LEU 18 CO 0.29 -0.14 1.10 -0.94 0.23 0.00 0.00 176.35 176.88 1wk1 s SER 19 N 0.03 2.14 0.18 2.29 1.04 -1.26 -3.01 113.70 115.11 1wk1 s SER 19 Ca -0.01 1.91 -0.17 0.00 0.48 0.00 0.00 55.95 58.16 1wk1 s SER 19 Cb -0.02 -2.46 0.14 0.00 0.10 0.00 0.00 66.02 63.78 1wk1 s SER 19 CO 0.01 -3.55 1.64 -0.03 0.98 0.00 0.00 173.24 172.29 1wk1 h MET 20 N -2.17 -0.05 0.00 4.02 4.05 -1.79 0.66 114.93 119.64 1wk1 h MET 20 Ca -0.51 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 58.92 1wk1 h MET 20 Cb 1.29 0.01 0.00 0.00 -0.80 0.00 0.00 31.60 32.11 1wk1 h MET 20 CO 0.45 -0.04 0.00 -0.35 0.23 0.00 0.00 176.91 177.21 1wk1 n PRO 21 N -5.38 0.28 -0.06 0.39 -0.04 -1.26 -2.50 135.00 126.43 1wk1 n PRO 21 Ca 0.04 0.11 -0.05 0.00 -0.04 0.00 0.00 63.50 63.56 1wk1 n PRO 21 Cb 0.29 -1.50 -0.10 0.00 -0.04 0.00 0.00 33.50 32.15 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 -1.21 1.92 0.02 0.54 6.02 0.15 -4.39 117.38 120.42 1wk1 n GLN 22 Ca 0.08 -0.01 -0.01 0.00 -0.01 0.00 0.00 57.00 57.04 1wk1 n GLN 22 Cb 0.10 -1.31 -0.01 0.00 1.02 0.00 0.00 30.24 30.05 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 0.64 -0.18 -1.17 -1.58 0.00 0.35 -2.91 119.26 114.40 1wk1 h ALA 23 Ca -0.30 -0.02 0.36 0.00 0.00 0.00 0.00 54.91 54.95 1wk1 h ALA 23 Cb 1.67 0.03 -0.12 0.00 0.00 0.00 0.00 17.79 19.37 1wk1 h ALA 23 CO 0.02 -0.17 0.74 0.07 0.00 0.00 0.00 179.25 179.91 1wk1 h ARG 24 N -0.44 0.22 -0.09 0.00 0.11 -1.74 1.30 114.38 113.74 1wk1 h ARG 24 Ca -0.01 -0.01 -0.11 0.00 0.10 0.00 0.00 59.98 59.94 1wk1 h ARG 24 Cb 0.07 -0.05 -0.01 0.00 1.11 0.00 0.00 29.97 31.09 1wk1 h ARG 24 CO 0.01 0.14 -0.46 -0.97 0.10 0.00 0.00 179.97 178.80 1wk1 h ASN 25 N 0.22 0.23 0.37 0.08 -1.24 -1.77 -3.04 115.58 110.43 1wk1 h ASN 25 Ca 0.73 -0.10 -0.02 0.00 0.71 0.00 0.00 56.30 57.62 1wk1 h ASN 25 Cb 2.07 -0.06 0.00 0.00 0.73 0.00 0.00 38.32 41.06 1wk1 h ASN 25 CO -0.41 0.66 -0.18 0.15 -1.29 0.00 0.00 177.43 176.36 1wk1 h PHE 26 N 0.18 -0.46 -1.22 0.67 3.04 0.18 -2.66 116.94 116.66 1wk1 h PHE 26 Ca 0.01 -0.01 0.38 0.00 3.98 0.00 0.00 57.97 62.33 1wk1 h PHE 26 Cb 0.88 0.15 -0.12 0.00 2.56 0.00 0.00 35.95 39.43 1wk1 h PHE 26 CO 0.01 -0.23 0.79 0.00 -2.02 0.00 0.00 178.31 176.86 1wk1 h ALA 28 N 1.61 -0.15 -0.97 0.00 0.00 -1.31 1.04 119.26 119.47 1wk1 h ALA 28 Ca 0.74 -0.23 0.17 0.00 0.00 0.00 0.00 54.91 55.60 1wk1 h ALA 28 Cb 2.22 0.06 -0.10 0.00 0.00 0.00 0.00 17.79 19.97 1wk1 h ALA 28 CO -0.38 -0.34 0.58 0.77 0.00 0.00 0.00 179.25 179.88 1wk1 h SER 29 N -0.64 0.76 -0.22 0.00 0.02 -0.35 -0.25 113.55 112.86 1wk1 h SER 29 Ca -0.02 0.09 -0.16 0.00 -0.84 0.00 0.00 61.79 60.86 1wk1 h SER 29 Cb 0.50 -0.05 -0.01 0.00 0.14 0.00 0.00 62.40 62.98 1wk1 h SER 29 CO 0.03 0.31 -0.45 0.00 -1.14 0.00 0.00 176.83 175.57 1wk1 h ALA 30 N 1.61 0.63 0.00 3.77 0.00 -1.25 -3.47 119.26 120.55 1wk1 h ALA 30 Ca 0.54 -0.47 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1wk1 h ALA 30 Cb 0.76 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.45 1wk1 h ALA 30 CO -0.36 0.67 0.00 0.41 0.00 0.00 0.00 179.25 179.98 1wk1 n GLY 31 N 0.17 0.52 0.00 0.00 0.00 -0.11 -4.95 105.19 100.82 1wk1 n GLY 31 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 2.33 3.78 -0.02 0.00 0.35 -4.82 105.19 106.81 1wk1 n GLY 32 Ca 0.00 -0.58 -0.08 0.00 0.00 0.00 0.00 46.02 45.36 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 -2.04 0.03 0.47 1.61 1.13 -1.09 -2.17 117.35 115.29 1wk1 s TYR 33 Ca 0.00 -0.49 -0.24 0.00 -1.41 0.00 0.00 57.07 54.93 1wk1 s TYR 33 Cb 0.00 0.58 -0.08 0.00 -1.10 0.00 0.00 41.96 41.36 1wk1 s TYR 33 CO 0.00 -1.23 1.32 1.28 -2.51 0.00 0.00 175.55 174.41 1wk1 n LEU 34 N -0.46 4.68 -4.72 -3.49 4.77 -1.26 -0.30 117.00 116.21 1wk1 n LEU 34 Ca -0.04 1.06 -0.41 0.00 -0.03 0.00 0.00 56.01 56.59 1wk1 n LEU 34 Cb 0.60 -1.54 -0.04 0.00 -2.33 0.00 0.00 43.42 40.11 1wk1 n LEU 34 CO 0.19 -0.57 0.57 0.00 -1.33 0.00 0.00 177.39 176.25 1wk1 s ALA 35 N -1.24 3.26 0.89 -1.18 0.00 -0.19 -4.63 121.76 118.68 1wk1 s ALA 35 Ca 0.64 0.41 -0.11 0.00 0.00 0.00 0.00 51.96 52.90 1wk1 s ALA 35 Cb -0.46 -3.17 0.13 0.00 0.00 0.00 0.00 23.12 19.61 1wk1 s ALA 35 CO 0.55 -0.09 1.09 0.16 0.00 0.00 0.00 175.76 177.48 1wk1 s ASP 36 N 0.47 3.47 -0.16 0.00 1.47 -1.26 -2.63 116.67 118.04 1wk1 s ASP 36 Ca 0.45 1.62 0.17 0.00 1.18 0.00 0.00 52.55 55.97 1wk1 s ASP 36 Cb -0.21 -2.29 0.44 0.00 -0.34 0.00 0.00 42.92 40.53 1wk1 s ASP 36 CO 0.25 -2.66 1.18 -0.67 0.68 0.00 0.00 175.17 173.96 1wk1 n ASP 37 N -3.91 1.91 -4.25 2.11 2.03 -1.26 -4.86 116.55 108.32 1wk1 n ASP 37 Ca 0.08 -2.96 -0.37 0.00 0.52 0.00 0.00 54.79 52.05 1wk1 n ASP 37 Cb 0.54 -0.42 -0.12 0.00 -0.72 0.00 0.00 41.12 40.41 1wk1 n ASP 37 CO 0.00 0.00 0.00 -1.48 -1.92 0.00 0.00 177.20 173.80 1wk1 s LEU 38 N -2.24 4.36 0.00 -2.67 0.05 -1.26 -4.60 118.68 112.32 1wk1 s LEU 38 Ca 0.37 -1.22 0.00 0.00 0.05 0.00 0.00 54.13 53.33 1wk1 s LEU 38 Cb 0.38 -1.85 0.00 0.00 -2.05 0.00 0.00 46.19 42.66 1wk1 s LEU 38 CO -0.08 -0.34 0.00 0.61 -0.55 0.00 0.00 176.35 175.98 1wk1 n GLY 39 N 4.78 3.00 0.54 -3.48 0.00 -1.26 -4.76 105.19 104.02 1wk1 n GLY 39 Ca -0.12 -0.15 0.44 0.00 0.00 0.00 0.00 46.02 46.19 1wk1 n GLY 39 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1wk1 h ASP 40 N 0.00 0.15 0.50 1.61 5.19 -1.99 1.70 116.42 123.57 1wk1 h ASP 40 Ca 0.00 0.12 -0.30 0.00 -0.62 0.00 0.00 57.03 56.23 1wk1 h ASP 40 Cb 0.00 0.12 -0.00 0.00 0.18 0.00 0.00 39.33 39.63 1wk1 h ASP 40 CO 0.00 -0.20 -1.44 0.44 -3.12 0.00 0.00 179.24 174.92 1wk1 h ASP 41 N 0.00 0.42 0.29 6.45 3.32 -1.99 -3.02 116.42 121.89 1wk1 h ASP 41 Ca 0.90 -0.53 -0.01 0.00 0.02 0.00 0.00 57.03 57.41 1wk1 h ASP 41 Cb 3.09 -0.14 0.00 0.00 0.22 0.00 0.00 39.33 42.50 1wk1 h ASP 41 CO -0.35 1.43 -0.14 0.50 -1.72 0.00 0.00 179.24 178.96 1wk1 h LYS 42 N 0.07 -0.38 0.31 3.56 1.63 0.21 -2.02 116.57 119.95 1wk1 h LYS 42 Ca -0.21 0.03 -0.01 0.00 -0.85 0.00 0.00 60.65 59.61 1wk1 h LYS 42 Cb 2.01 0.09 -0.01 0.00 -0.60 0.00 0.00 32.23 33.71 1wk1 h LYS 42 CO 0.18 -0.08 -0.23 -0.97 -3.45 0.00 0.00 179.45 174.90 1wk1 h ASN 43 N -0.68 -0.59 -0.74 4.20 -1.24 -0.94 -2.04 115.58 113.55 1wk1 h ASN 43 Ca -0.04 0.05 0.16 0.00 0.71 0.00 0.00 56.30 57.17 1wk1 h ASN 43 Cb 0.47 0.19 -0.11 0.00 0.73 0.00 0.00 38.32 39.61 1wk1 h ASN 43 CO 0.07 -0.35 0.20 0.78 -1.29 0.00 0.00 177.43 176.84 1wk1 h ASN 44 N -0.54 0.07 -0.53 1.15 4.21 -1.59 0.46 115.58 118.81 1wk1 h ASN 44 Ca -0.02 0.14 0.03 0.00 1.21 0.00 0.00 56.30 57.66 1wk1 h ASN 44 Cb 0.47 0.18 -0.04 0.00 -1.12 0.00 0.00 38.32 37.81 1wk1 h ASN 44 CO -0.00 -0.01 0.31 0.15 -1.29 0.00 0.00 177.43 176.58 1wk1 h PHE 45 N 0.30 0.58 0.29 1.19 3.57 -1.01 -2.96 116.94 118.90 1wk1 h PHE 45 Ca 0.42 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.92 1wk1 h PHE 45 Cb 0.71 -0.18 0.00 0.00 2.79 0.00 0.00 35.95 39.27 1wk1 h PHE 45 CO -0.24 0.32 -0.14 1.88 -2.23 0.00 0.00 178.31 177.90 1wk1 h TYR 46 N 0.61 -0.36 -0.75 0.41 0.05 -0.30 -3.04 116.97 113.59 1wk1 h TYR 46 Ca 0.22 -0.01 0.20 0.00 0.05 0.00 0.00 58.73 59.18 1wk1 h TYR 46 Cb 0.04 0.12 -0.14 0.00 1.01 0.00 0.00 36.73 37.76 1wk1 h TYR 46 CO -0.07 -0.12 -0.02 0.45 -1.05 0.00 0.00 178.16 177.35 1wk1 n SER 47 N -5.19 -0.12 0.00 3.88 2.88 -0.04 0.94 113.62 115.97 1wk1 n SER 47 Ca -0.10 1.27 0.00 0.00 -1.33 0.00 0.00 58.87 58.71 1wk1 n SER 47 Cb 0.22 -0.45 0.00 0.00 -0.75 0.00 0.00 64.21 63.23 1wk1 n SER 47 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1wk1 n SER 48 N -5.06 0.00 0.22 -3.46 7.64 -1.15 -1.95 113.62 109.85 1wk1 n SER 48 Ca 0.17 0.89 0.14 0.00 1.01 0.00 0.00 58.87 61.07 1wk1 n SER 48 Cb 0.54 -0.39 0.74 0.00 -1.01 0.00 0.00 64.21 64.09 1wk1 n SER 48 CO 0.00 0.00 0.00 0.16 -3.01 0.00 0.00 175.04 172.19 1wk1 h ILE 49 N 0.00 0.00 -0.20 0.44 3.07 -1.17 -0.21 117.51 119.45 1wk1 h ILE 49 Ca 0.00 0.00 -0.01 0.00 1.55 0.00 0.00 64.86 66.40 1wk1 h ILE 49 Cb 0.00 0.60 -0.01 0.00 -0.27 0.00 0.00 36.82 37.14 1wk1 h ILE 49 CO 0.00 0.00 0.01 0.00 -1.05 0.00 0.00 178.15 177.11 1wk1 n ALA 50 N -1.84 2.99 -1.47 0.16 0.00 0.27 -4.84 120.51 115.78 1wk1 n ALA 50 Ca -0.02 -0.65 -0.44 0.00 0.00 0.00 0.00 53.44 52.33 1wk1 n ALA 50 Cb 0.09 -1.05 -0.10 0.00 0.00 0.00 0.00 19.45 18.40 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 0.19 0.58 -3.83 0.00 0.00 -0.09 -0.55 120.51 116.80 1wk1 n ALA 51 Ca 0.10 -0.32 -0.30 0.00 0.00 0.00 0.00 53.44 52.92 1wk1 n ALA 51 Cb 0.58 -2.53 -0.02 0.00 0.00 0.00 0.00 19.45 17.49 1wk1 n ALA 51 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1wk1 n ASN 52 N 11.23 -3.40 -3.99 0.00 0.23 -1.26 -4.89 115.26 113.17 1wk1 n ASN 52 Ca 0.52 -0.71 -0.24 0.00 -0.53 0.00 0.00 54.58 53.63 1wk1 n ASN 52 Cb 0.19 -2.80 -0.17 0.00 -2.08 0.00 0.00 39.78 34.92 1wk1 n ASN 52 CO 0.00 0.00 0.00 -0.89 -0.93 0.00 0.00 177.26 175.44 1wk1 s THR 53 N -3.09 0.99 -0.22 5.53 2.01 0.28 -4.59 115.64 116.56 1wk1 s THR 53 Ca 0.59 -0.39 -0.06 0.00 0.31 0.00 0.00 61.69 62.14 1wk1 s THR 53 Cb -0.32 -0.93 -0.03 0.00 0.01 0.00 0.00 72.50 71.24 1wk1 s THR 53 CO 0.72 0.32 0.03 -1.10 -0.69 0.00 0.00 174.62 173.91 1wk1 s GLN 54 N 0.73 3.64 0.24 4.92 -0.21 -1.26 -2.42 119.66 125.30 1wk1 s GLN 54 Ca -0.14 -0.50 0.02 0.00 0.02 0.00 0.00 55.36 54.76 1wk1 s GLN 54 Cb -0.15 -3.17 -0.05 0.00 1.00 0.00 0.00 33.01 30.63 1wk1 s GLN 54 CO 0.03 -0.05 0.06 -0.59 -2.12 0.00 0.00 175.29 172.62 1wk1 s PHE 55 N 1.20 1.49 0.53 0.91 -0.71 -1.05 -4.01 117.98 116.34 1wk1 s PHE 55 Ca 0.04 -1.10 -0.13 0.00 -1.04 0.00 0.00 56.93 54.70 1wk1 s PHE 55 Cb -0.14 -0.88 -0.06 0.00 -1.21 0.00 0.00 43.02 40.73 1wk1 s PHE 55 CO 0.02 -0.25 0.95 -1.58 -1.34 0.00 0.00 175.22 173.03 1wk1 s TRP 56 N -3.66 3.52 0.40 3.49 0.52 0.12 0.13 118.94 123.46 1wk1 s TRP 56 Ca 0.33 1.30 0.03 0.00 0.02 0.00 0.00 56.10 57.78 1wk1 s TRP 56 Cb 0.07 -2.68 -0.01 0.00 -1.15 0.00 0.00 33.47 29.70 1wk1 s TRP 56 CO 0.11 -0.43 0.09 0.44 0.02 0.00 0.00 176.95 177.18 1wk1 n ILE 57 N -1.96 0.00 1.89 2.03 -5.35 -1.23 -4.20 119.36 110.53 1wk1 n ILE 57 Ca 0.05 -2.16 0.15 0.00 -0.27 0.00 0.00 62.75 60.52 1wk1 n ILE 57 Cb 0.54 0.67 0.88 0.00 -1.74 0.00 0.00 39.64 40.00 1wk1 n ILE 57 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1wk1 n GLY 58 N -0.51 -0.94 3.59 3.28 0.00 -1.08 -4.73 105.19 104.80 1wk1 n GLY 58 Ca -0.10 -0.19 -0.42 0.00 0.00 0.00 0.00 46.02 45.32 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 -1.99 4.16 0.01 0.99 2.96 -1.26 -1.38 118.68 122.17 1wk1 s LEU 59 Ca 0.45 0.37 0.00 0.00 -0.22 0.00 0.00 54.13 54.73 1wk1 s LEU 59 Cb 0.20 -2.92 -0.01 0.00 0.50 0.00 0.00 46.19 43.97 1wk1 s LEU 59 CO 0.34 -0.61 -0.01 0.72 -1.32 0.00 0.00 176.35 175.47 1wk1 s PHE 60 N 2.85 0.12 -0.29 5.38 -0.12 -0.97 -2.94 117.98 122.00 1wk1 s PHE 60 Ca 0.28 -0.15 -0.23 0.00 -0.05 0.00 0.00 56.93 56.78 1wk1 s PHE 60 Cb -0.14 -0.08 -0.00 0.00 -0.63 0.00 0.00 43.02 42.17 1wk1 s PHE 60 CO 0.14 -0.05 0.79 0.21 -0.05 0.00 0.00 175.22 176.26 1wk1 s LYS 61 N -0.41 4.00 0.78 1.99 2.20 -0.69 -0.52 119.74 127.09 1wk1 s LYS 61 Ca -0.04 0.64 -0.13 0.00 -0.36 0.00 0.00 55.97 56.08 1wk1 s LYS 61 Cb -0.03 -3.71 0.19 0.00 -1.51 0.00 0.00 37.83 32.77 1wk1 s LYS 61 CO -0.00 -0.64 0.85 -1.71 -0.36 0.00 0.00 175.35 173.48 1wk1 n ASN 62 N 6.16 -0.89 0.38 1.43 2.85 0.87 -4.79 115.26 121.27 1wk1 n ASN 62 Ca 0.04 -1.15 -0.18 0.00 -0.11 0.00 0.00 54.58 53.18 1wk1 n ASN 62 Cb 0.48 -0.71 -0.09 0.00 1.24 0.00 0.00 39.78 40.70 1wk1 n ASN 62 CO 0.00 0.00 0.00 0.77 -2.11 0.00 0.00 177.26 175.92 1wk1 h SER 63 N -1.74 -0.87 -1.32 1.20 4.64 -1.97 -2.45 113.55 111.04 1wk1 h SER 63 Ca -0.30 0.04 0.45 0.00 -0.47 0.00 0.00 61.79 61.51 1wk1 h SER 63 Cb 0.86 0.24 -0.14 0.00 -0.31 0.00 0.00 62.40 63.05 1wk1 h SER 63 CO 0.20 -0.59 0.84 0.44 -0.87 0.00 0.00 176.83 176.85 1wk1 h ASP 64 N -0.97 0.24 0.00 4.97 5.19 -2.04 -3.43 116.42 120.38 1wk1 h ASP 64 Ca -0.09 0.15 0.00 0.00 -0.62 0.00 0.00 57.03 56.47 1wk1 h ASP 64 Cb 0.75 0.15 0.00 0.00 0.18 0.00 0.00 39.33 40.41 1wk1 h ASP 64 CO 0.14 -0.23 0.00 0.61 -3.12 0.00 0.00 179.24 176.63 1wk1 n GLY 65 N -1.50 1.59 3.64 2.75 0.00 -0.92 -5.13 105.19 105.62 1wk1 n GLY 65 Ca 0.39 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 46.14 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 -0.10 2.33 0.09 1.61 -0.21 -1.26 -4.85 119.66 117.27 1wk1 s GLN 66 Ca 0.00 -1.13 -0.22 0.00 0.02 0.00 0.00 55.36 54.03 1wk1 s GLN 66 Cb 0.00 -2.32 -0.07 0.00 1.00 0.00 0.00 33.01 31.62 1wk1 s GLN 66 CO 0.00 0.46 0.66 -0.06 -2.12 0.00 0.00 175.29 174.23 1wk1 s PHE 67 N -1.69 3.82 0.34 0.91 0.08 -1.26 -0.09 117.98 120.08 1wk1 s PHE 67 Ca 0.27 1.41 0.03 0.00 0.12 0.00 0.00 56.93 58.76 1wk1 s PHE 67 Cb -0.09 -2.63 -0.05 0.00 -0.57 0.00 0.00 43.02 39.67 1wk1 s PHE 67 CO 0.18 0.51 0.08 0.71 -0.10 0.00 0.00 175.22 176.59 1wk1 s TYR 68 N -0.93 1.87 -0.19 0.36 1.51 0.32 -0.93 117.35 119.36 1wk1 s TYR 68 Ca 0.32 -1.06 -0.02 0.00 -1.01 0.00 0.00 57.07 55.31 1wk1 s TYR 68 Cb -0.21 -1.21 -0.00 0.00 -0.11 0.00 0.00 41.96 40.43 1wk1 s TYR 68 CO 0.22 -0.10 -0.10 -1.58 -1.11 0.00 0.00 175.55 172.88 1wk1 s TRP 69 N -3.34 2.88 0.27 2.71 0.52 -0.16 -2.29 118.94 119.53 1wk1 s TRP 69 Ca 0.34 -1.07 -0.30 0.00 0.02 0.00 0.00 56.10 55.09 1wk1 s TRP 69 Cb 0.07 -2.01 -0.11 0.00 -1.15 0.00 0.00 33.47 30.27 1wk1 s TRP 69 CO 0.15 -0.56 1.52 0.16 0.02 0.00 0.00 176.95 178.24 1wk1 s ASP 70 N 1.23 6.52 -0.05 2.95 -4.77 -0.48 -1.96 116.67 120.11 1wk1 s ASP 70 Ca 0.03 2.80 0.08 0.00 -3.30 0.00 0.00 52.55 52.15 1wk1 s ASP 70 Cb -0.14 -2.63 0.12 0.00 -1.09 0.00 0.00 42.92 39.18 1wk1 s ASP 70 CO -0.04 -0.81 1.00 0.54 0.70 0.00 0.00 175.17 176.56 1wk1 n ARG 71 N 2.35 0.89 0.00 2.11 5.12 -1.26 -4.82 116.66 121.05 1wk1 n ARG 71 Ca 0.08 -1.64 0.00 0.00 -1.93 0.00 0.00 57.85 54.36 1wk1 n ARG 71 Cb 0.39 -0.96 0.00 0.00 -1.16 0.00 0.00 32.46 30.73 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 -0.64 0.78 0.04 -0.13 0.00 -1.26 -4.63 105.19 99.35 1wk1 n GLY 72 Ca 0.06 -2.05 -0.02 0.00 0.00 0.00 0.00 46.02 44.02 1wk1 n GLY 72 CO 0.00 0.00 0.00 -1.61 0.00 0.00 0.00 173.32 171.71 1wk1 h GLN 73 N 2.33 0.00 -0.63 1.61 4.15 -1.91 -3.39 115.11 117.27 1wk1 h GLN 73 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1wk1 h GLN 73 Cb 0.00 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.69 1wk1 h GLN 73 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 178.83 177.31 1wk1 n GLY 74 N 1.72 2.82 3.86 2.39 0.00 -1.26 -4.93 105.19 109.78 1wk1 n GLY 74 Ca -0.03 -0.83 -0.37 0.00 0.00 0.00 0.00 46.02 44.79 1wk1 n GLY 74 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wk1 s ILE 75 N -2.55 5.22 0.16 -0.61 -1.09 -1.26 -5.05 121.20 116.02 1wk1 s ILE 75 Ca 0.49 0.50 -0.31 0.00 -2.23 0.00 0.00 60.65 59.09 1wk1 s ILE 75 Cb 0.37 -3.59 -0.10 0.00 -1.58 0.00 0.00 42.46 37.56 1wk1 s ILE 75 CO 0.15 0.52 1.56 0.54 -1.23 0.00 0.00 174.94 176.48 1wk1 s ASN 76 N -1.25 6.60 0.54 3.58 2.20 -1.26 -4.65 114.94 120.71 1wk1 s ASN 76 Ca 0.23 2.59 -0.19 0.00 -0.94 0.00 0.00 52.86 54.54 1wk1 s ASN 76 Cb -0.14 -2.59 -0.06 0.00 -2.00 0.00 0.00 41.25 36.46 1wk1 s ASN 76 CO 0.12 -0.81 1.13 -2.16 -2.94 0.00 0.00 177.10 172.43 1wk1 s PRO 77 N 1.20 3.36 -0.48 3.55 0.04 -1.26 -4.67 135.00 136.74 1wk1 s PRO 77 Ca 0.70 1.61 -0.07 0.00 0.04 0.00 0.00 61.00 63.28 1wk1 s PRO 77 Cb -0.43 -2.01 0.12 0.00 0.04 0.00 0.00 34.50 32.22 1wk1 s PRO 77 CO 0.31 -0.84 0.33 -0.51 0.04 0.00 0.00 177.00 176.33 1wk1 s ASP 78 N -1.77 5.58 0.90 6.66 1.11 -0.83 -4.87 116.67 123.46 1wk1 s ASP 78 Ca 0.73 -2.05 -0.17 0.00 0.18 0.00 0.00 52.55 51.23 1wk1 s ASP 78 Cb -0.24 -1.96 -0.13 0.00 1.07 0.00 0.00 42.92 41.66 1wk1 s ASP 78 CO 0.27 -0.62 -0.57 -0.11 1.18 0.00 0.00 175.17 175.32 1wk1 n LEU 79 N 4.67 -5.03 -4.55 1.23 7.94 -1.26 -0.98 117.00 119.01 1wk1 n LEU 79 Ca -0.04 0.28 -0.38 0.00 -1.11 0.00 0.00 56.01 54.77 1wk1 n LEU 79 Cb 0.41 -0.82 -0.03 0.00 0.53 0.00 0.00 43.42 43.50 1wk1 n LEU 79 CO 0.39 -5.58 1.40 -0.22 -1.11 0.00 0.00 177.39 172.26 1wk1 s LEU 80 N 6.61 3.26 -0.38 -1.96 2.96 -0.10 -4.62 118.68 124.45 1wk1 s LEU 80 Ca 0.45 -0.44 0.05 0.00 -0.22 0.00 0.00 54.13 53.98 1wk1 s LEU 80 Cb -0.24 -2.55 0.47 0.00 0.50 0.00 0.00 46.19 44.36 1wk1 s LEU 80 CO 0.78 -2.11 1.44 -3.20 -1.32 0.00 0.00 176.35 171.95 1wk1 n ASN 81 N 11.17 4.99 -4.58 3.68 5.15 -1.26 -5.00 115.26 129.40 1wk1 n ASN 81 Ca 0.21 -3.78 -0.34 0.00 -0.60 0.00 0.00 54.58 50.07 1wk1 n ASN 81 Cb 0.50 -0.55 -0.11 0.00 -0.53 0.00 0.00 39.78 39.09 1wk1 n ASN 81 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1wk1 s GLN 82 N -3.58 3.68 0.47 1.20 -2.07 -1.26 -4.99 119.66 113.11 1wk1 s GLN 82 Ca 0.53 -0.44 0.26 0.00 -1.82 0.00 0.00 55.36 53.89 1wk1 s GLN 82 Cb 0.43 -3.00 1.11 0.00 -1.09 0.00 0.00 33.01 30.45 1wk1 s GLN 82 CO 0.02 0.33 1.90 -1.00 -1.32 0.00 0.00 175.29 175.22 1wk1 h PRO 83 N 6.44 0.00 -5.42 9.60 0.13 -2.04 -3.42 132.00 137.27 1wk1 h PRO 83 Ca -0.36 0.00 -0.63 0.00 -0.87 0.00 0.00 66.00 64.14 1wk1 h PRO 83 Cb 1.18 0.00 -0.10 0.00 0.13 0.00 0.00 31.00 32.21 1wk1 h PRO 83 CO 0.64 0.17 -0.48 0.42 -0.23 0.00 0.00 178.00 178.53 1wk1 s ILE 84 N -3.77 5.44 0.05 -3.56 1.01 -1.26 -5.09 121.20 114.01 1wk1 s ILE 84 Ca -0.00 0.22 -0.03 0.00 0.00 0.00 0.00 60.65 60.84 1wk1 s ILE 84 Cb 0.11 -3.45 -0.03 0.00 0.01 0.00 0.00 42.46 39.10 1wk1 s ILE 84 CO 0.61 0.51 0.03 0.42 0.00 0.00 0.00 174.94 176.50 1wk1 s THR 85 N -0.17 0.18 -0.21 2.92 -4.23 -1.26 -4.94 115.64 107.93 1wk1 s THR 85 Ca 0.11 -1.47 0.15 0.00 -1.18 0.00 0.00 61.69 59.30 1wk1 s THR 85 Cb -0.12 -1.22 0.36 0.00 1.34 0.00 0.00 72.50 72.86 1wk1 s THR 85 CO 0.01 -0.81 1.25 -1.22 -0.54 0.00 0.00 174.62 173.31 1wk1 n TYR 86 N 0.39 0.42 -1.66 3.99 4.01 -1.26 -5.01 117.16 118.04 1wk1 n TYR 86 Ca -0.16 -0.85 -0.59 0.00 -0.16 0.00 0.00 57.90 56.14 1wk1 n TYR 86 Cb 0.60 -0.19 -0.08 0.00 -0.31 0.00 0.00 39.34 39.36 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 -0.79 1.65 -0.39 -0.72 7.02 -1.25 -2.57 117.44 120.39 1wk1 n TRP 87 Ca 0.16 0.78 -0.28 0.00 -1.02 0.00 0.00 57.50 57.14 1wk1 n TRP 87 Cb 0.68 -2.32 0.25 0.00 -2.42 0.00 0.00 31.31 27.49 1wk1 n TRP 87 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1wk1 n ALA 88 N 3.83 -3.71 -1.55 6.99 0.00 0.98 -4.67 120.51 122.39 1wk1 n ALA 88 Ca 0.25 -1.54 -0.42 0.00 0.00 0.00 0.00 53.44 51.73 1wk1 n ALA 88 Cb 0.09 -1.52 -0.04 0.00 0.00 0.00 0.00 19.45 17.98 1wk1 n ALA 88 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1wk1 n ASN 89 N -4.27 2.54 0.00 0.00 3.02 -1.26 -0.85 115.26 114.43 1wk1 n ASN 89 Ca 0.08 -0.04 0.00 0.00 -0.03 0.00 0.00 54.58 54.59 1wk1 n ASN 89 Cb 0.54 -1.48 0.00 0.00 -0.61 0.00 0.00 39.78 38.23 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 6.04 2.89 3.73 7.41 0.00 -1.26 -5.05 105.19 118.94 1wk1 n GLY 90 Ca 0.37 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 46.04 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 -0.00 2.30 0.65 1.61 0.41 -0.03 -4.41 118.70 119.23 1wk1 s GLU 91 Ca 0.00 1.76 -0.15 0.00 -0.41 0.00 0.00 54.97 56.16 1wk1 s GLU 91 Cb 0.00 -1.85 -0.01 0.00 -1.78 0.00 0.00 34.13 30.49 1wk1 s GLU 91 CO 0.00 -1.71 1.11 -1.25 -0.49 0.00 0.00 175.26 172.92 1wk1 s PRO 92 N -3.83 2.87 0.13 0.39 0.04 -1.26 -4.55 135.00 128.78 1wk1 s PRO 92 Ca 0.75 1.41 -0.25 0.00 0.04 0.00 0.00 61.00 62.95 1wk1 s PRO 92 Cb -0.29 -1.96 -0.07 0.00 0.04 0.00 0.00 34.50 32.22 1wk1 s PRO 92 CO 0.43 -1.20 0.77 0.45 0.04 0.00 0.00 177.00 177.49 1wk1 s SER 93 N -2.50 7.34 -0.22 6.66 0.15 -1.26 -4.95 113.70 118.92 1wk1 s SER 93 Ca 0.67 1.59 -0.01 0.00 0.70 0.00 0.00 55.95 58.90 1wk1 s SER 93 Cb -0.21 -2.49 0.13 0.00 -1.71 0.00 0.00 66.02 61.74 1wk1 s SER 93 CO 0.40 0.16 2.10 -0.46 1.20 0.00 0.00 173.24 176.63 1wk1 n ASN 94 N 1.93 6.10 -4.76 5.45 6.94 -1.26 -4.89 115.26 124.75 1wk1 n ASN 94 Ca -0.05 -2.85 -0.37 0.00 -0.02 0.00 0.00 54.58 51.29 1wk1 n ASN 94 Cb 0.49 -1.10 -0.07 0.00 -2.36 0.00 0.00 39.78 36.74 1wk1 n ASN 94 CO 0.00 0.00 0.00 -1.81 -1.03 0.00 0.00 177.26 174.42 1wk1 s ASP 95 N 0.80 6.48 0.50 0.53 1.01 -1.26 -4.98 116.67 119.74 1wk1 s ASP 95 Ca 0.24 0.56 0.28 0.00 0.71 0.00 0.00 52.55 54.34 1wk1 s ASP 95 Cb 0.18 -2.17 1.19 0.00 1.01 0.00 0.00 42.92 43.13 1wk1 s ASP 95 CO -0.01 0.17 1.93 1.55 0.21 0.00 0.00 175.17 179.02 1wk1 h PRO 96 N 6.17 0.00 0.03 8.23 0.13 -2.05 -3.19 132.00 141.32 1wk1 h PRO 96 Ca -0.44 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.63 1wk1 h PRO 96 Cb 1.18 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.32 1wk1 h PRO 96 CO 0.71 0.13 -0.23 1.79 -0.23 0.00 0.00 178.00 180.17 1wk1 h THR 97 N 0.00 1.66 -3.45 1.56 1.35 -1.98 -3.43 112.91 108.62 1wk1 h THR 97 Ca -0.00 -2.24 -0.60 0.00 -0.55 0.00 0.00 66.41 63.02 1wk1 h THR 97 Cb 0.59 3.15 -0.10 0.00 -1.73 0.00 0.00 68.15 70.06 1wk1 h THR 97 CO 0.02 0.60 0.49 -0.13 -0.25 0.00 0.00 175.52 176.24 1wk1 s ARG 98 N -2.58 3.91 0.00 4.72 0.52 -1.20 -4.43 118.95 119.89 1wk1 s ARG 98 Ca -0.17 0.59 0.00 0.00 -0.52 0.00 0.00 55.73 55.63 1wk1 s ARG 98 Cb -0.01 -3.76 0.00 0.00 0.52 0.00 0.00 34.95 31.70 1wk1 s ARG 98 CO 0.73 -0.80 0.00 1.04 0.02 0.00 0.00 175.30 176.30 1wk1 n GLN 99 N 6.44 1.37 -2.89 3.54 6.02 -1.20 -4.59 117.38 126.08 1wk1 n GLN 99 Ca 0.05 0.00 -0.29 0.00 -0.01 0.00 0.00 57.00 56.75 1wk1 n GLN 99 Cb 0.48 -0.97 -0.02 0.00 1.02 0.00 0.00 30.24 30.75 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 -2.41 2.54 -0.02 0.00 1.01 -1.15 0.00 120.40 120.37 1wk1 s VAL 101 Ca 0.49 -1.13 0.04 0.00 0.00 0.00 0.00 61.98 61.38 1wk1 s VAL 101 Cb -0.10 -2.00 -0.00 0.00 0.00 0.00 0.00 36.38 34.27 1wk1 s VAL 101 CO 0.34 0.44 -0.13 -0.72 0.00 0.00 0.00 175.10 175.04 1wk1 s TYR 102 N -0.80 1.26 -0.06 5.22 -0.85 -0.65 -3.55 117.35 117.91 1wk1 s TYR 102 Ca 0.12 -0.30 -0.30 0.00 -0.52 0.00 0.00 57.07 56.08 1wk1 s TYR 102 Cb -0.10 -0.84 -0.06 0.00 0.38 0.00 0.00 41.96 41.34 1wk1 s TYR 102 CO 0.02 -0.08 1.70 0.12 -1.52 0.00 0.00 175.55 175.80 1wk1 s PHE 103 N -0.06 1.88 -0.99 -3.49 2.19 0.12 -3.59 117.98 114.04 1wk1 s PHE 103 Ca 0.00 0.16 -0.17 0.00 0.33 0.00 0.00 56.93 57.25 1wk1 s PHE 103 Cb -0.08 -3.96 0.16 0.00 -1.31 0.00 0.00 43.02 37.83 1wk1 s PHE 103 CO 0.00 -3.98 1.14 0.34 1.83 0.00 0.00 175.22 174.56 1wk1 s ASP 104 N 3.71 6.78 0.08 6.13 -1.08 -0.01 -2.53 116.67 129.74 1wk1 s ASP 104 Ca 0.76 -2.42 -0.26 0.00 -0.52 0.00 0.00 52.55 50.11 1wk1 s ASP 104 Cb -0.34 -2.36 -0.16 0.00 -1.46 0.00 0.00 42.92 38.60 1wk1 s ASP 104 CO 0.31 -0.89 1.68 1.23 0.52 0.00 0.00 175.17 178.02 1wk1 h GLY 105 N 9.72 -0.25 -0.11 2.66 0.00 -1.67 -2.71 103.07 110.71 1wk1 h GLY 105 Ca 0.19 0.09 0.24 0.00 0.00 0.00 0.00 47.33 47.85 1wk1 h GLY 105 CO 1.08 -0.09 0.61 3.21 0.00 0.00 0.00 176.54 181.35 1wk1 h ARG 106 N -0.27 0.56 -5.88 4.80 3.08 -1.76 -3.39 114.38 111.53 1wk1 h ARG 106 Ca -0.02 -0.03 -0.70 0.00 0.07 0.00 0.00 59.98 59.30 1wk1 h ARG 106 Cb 0.21 -0.13 -0.04 0.00 0.08 0.00 0.00 29.97 30.09 1wk1 h ARG 106 CO 0.04 0.37 1.41 0.45 -1.07 0.00 0.00 179.97 181.17 1wk1 n SER 107 N -4.83 1.23 -0.32 7.04 2.88 -1.02 -4.77 113.62 113.83 1wk1 n SER 107 Ca 0.26 0.50 0.16 0.00 -1.33 0.00 0.00 58.87 58.46 1wk1 n SER 107 Cb 0.74 -1.05 0.35 0.00 -0.75 0.00 0.00 64.21 63.50 1wk1 n SER 107 CO 0.00 0.00 0.00 1.23 -1.23 0.00 0.00 175.04 175.04 1wk1 h GLY 108 N 10.83 1.67 -6.48 0.46 0.00 -1.88 -3.36 103.07 104.32 1wk1 h GLY 108 Ca -0.16 -0.18 -0.59 0.00 0.00 0.00 0.00 47.33 46.40 1wk1 h GLY 108 CO 1.10 -0.32 0.64 0.99 0.00 0.00 0.00 176.54 178.95 1wk1 s ASP 109 N -5.12 6.64 0.45 0.19 1.01 -1.26 -4.90 116.67 113.68 1wk1 s ASP 109 Ca -0.11 0.48 0.21 0.00 0.71 0.00 0.00 52.55 53.84 1wk1 s ASP 109 Cb 0.27 -2.47 1.05 0.00 1.01 0.00 0.00 42.92 42.77 1wk1 s ASP 109 CO 0.78 -0.94 1.92 0.07 0.21 0.00 0.00 175.17 177.21 1wk1 h LYS 110 N 8.68 0.00 0.00 8.23 2.10 -1.94 -1.93 116.57 131.71 1wk1 h LYS 110 Ca -0.23 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.42 1wk1 h LYS 110 Cb 1.07 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.40 1wk1 h LYS 110 CO 1.01 0.24 0.00 0.45 -2.00 0.00 0.00 179.45 179.15 1wk1 n SER 111 N -3.73 0.47 -1.17 7.07 2.88 -1.26 -3.17 113.62 114.71 1wk1 n SER 111 Ca -0.01 0.56 -0.06 0.00 -1.33 0.00 0.00 58.87 58.03 1wk1 n SER 111 Cb 0.35 -0.68 0.13 0.00 -0.75 0.00 0.00 64.21 63.26 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 -1.96 2.39 0.12 -1.46 5.02 -0.73 -3.93 118.16 117.61 1wk1 n LYS 112 Ca 0.05 -3.65 0.01 0.00 -2.02 0.00 0.00 58.31 52.70 1wk1 n LYS 112 Cb 0.34 -1.89 -0.01 0.00 -0.02 0.00 0.00 35.03 33.46 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 1.46 0.97 -2.76 -0.18 -1.51 -1.49 -3.38 116.25 109.36 1wk1 h VAL 113 Ca 0.15 -2.40 -0.55 0.00 -1.23 0.00 0.00 66.70 62.67 1wk1 h VAL 113 Cb 1.22 2.46 -0.02 0.00 -2.13 0.00 0.00 31.29 32.83 1wk1 h VAL 113 CO 0.31 0.55 0.98 0.26 -1.23 0.00 0.00 177.57 178.44 1wk1 s TRP 114 N -2.91 2.42 -0.08 5.19 0.52 -1.06 -0.83 118.94 122.19 1wk1 s TRP 114 Ca 0.03 0.57 -0.08 0.00 0.02 0.00 0.00 56.10 56.63 1wk1 s TRP 114 Cb 0.08 -3.74 0.02 0.00 -1.15 0.00 0.00 33.47 28.68 1wk1 s TRP 114 CO 0.76 -2.91 0.23 0.99 0.02 0.00 0.00 176.95 176.04 1wk1 s THR 115 N 3.53 0.01 0.34 2.01 2.01 -1.24 -0.01 115.64 122.29 1wk1 s THR 115 Ca 0.66 -0.09 -0.18 0.00 0.31 0.00 0.00 61.69 62.38 1wk1 s THR 115 Cb -0.29 -0.36 -0.09 0.00 0.01 0.00 0.00 72.50 71.76 1wk1 s THR 115 CO 0.24 -0.05 0.80 0.42 -0.69 0.00 0.00 174.62 175.35 1wk1 s THR 116 N -0.10 4.56 0.10 -0.82 -4.23 -1.26 -1.63 115.64 112.25 1wk1 s THR 116 Ca -0.02 1.20 -0.25 0.00 -1.18 0.00 0.00 61.69 61.43 1wk1 s THR 116 Cb -0.02 -3.67 0.08 0.00 1.34 0.00 0.00 72.50 70.23 1wk1 s THR 116 CO 0.01 -0.14 0.73 -0.62 -0.54 0.00 0.00 174.62 174.05 1wk1 s ASP 117 N -2.12 -0.47 0.50 3.99 -1.08 0.10 -4.92 116.67 112.68 1wk1 s ASP 117 Ca 0.54 -0.04 -0.23 0.00 -0.52 0.00 0.00 52.55 52.30 1wk1 s ASP 117 Cb -0.11 0.52 -0.07 0.00 -1.46 0.00 0.00 42.92 41.80 1wk1 s ASP 117 CO 0.17 -0.85 1.36 1.07 0.52 0.00 0.00 175.17 177.44 1wk1 n THR 118 N -0.34 3.31 0.37 1.71 5.66 -1.26 -2.65 114.28 121.08 1wk1 n THR 118 Ca -0.13 -0.50 -0.06 0.00 -3.05 0.00 0.00 64.05 60.31 1wk1 n THR 118 Cb 0.63 -1.71 0.06 0.00 -1.55 0.00 0.00 70.33 67.77 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 0.05 1.92 -2.12 0.00 0.00 -1.26 -3.76 120.51 115.34 1wk1 n ALA 120 Ca 0.16 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.18 1wk1 n ALA 120 Cb 0.80 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.22 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 -1.69 3.67 -0.39 0.00 2.01 -1.21 -4.69 115.64 113.33 1wk1 s THR 121 Ca 0.00 0.91 -0.28 0.00 0.31 0.00 0.00 61.69 62.63 1wk1 s THR 121 Cb 0.00 -3.59 -0.01 0.00 0.01 0.00 0.00 72.50 68.91 1wk1 s THR 121 CO 0.00 -0.05 1.72 -2.16 -0.69 0.00 0.00 174.62 173.44 1wk1 s PRO 122 N 3.40 3.30 0.06 4.92 0.04 -1.26 -4.15 135.00 141.30 1wk1 s PRO 122 Ca 0.68 1.21 -0.01 0.00 0.04 0.00 0.00 61.00 62.92 1wk1 s PRO 122 Cb -0.32 -4.18 -0.04 0.00 0.04 0.00 0.00 34.50 30.00 1wk1 s PRO 122 CO 0.27 -1.91 -0.02 1.03 0.04 0.00 0.00 177.00 176.41 1wk1 s ARG 123 N 5.68 0.63 0.93 4.56 0.52 -1.16 -4.62 118.95 125.49 1wk1 s ARG 123 Ca 0.74 -1.23 -0.12 0.00 -0.52 0.00 0.00 55.73 54.60 1wk1 s ARG 123 Cb -0.19 0.21 0.15 0.00 0.52 0.00 0.00 34.95 35.64 1wk1 s ARG 123 CO 0.32 -0.12 1.09 -1.25 0.02 0.00 0.00 175.30 175.36 1wk1 s PRO 124 N -3.93 0.99 0.34 3.54 0.04 -1.26 -0.50 135.00 134.23 1wk1 s PRO 124 Ca 0.08 0.72 0.03 0.00 0.04 0.00 0.00 61.00 61.87 1wk1 s PRO 124 Cb 0.08 -1.79 -0.01 0.00 0.04 0.00 0.00 34.50 32.82 1wk1 s PRO 124 CO -0.09 -2.40 0.38 1.97 0.04 0.00 0.00 177.00 176.90 1wk1 n PHE 125 N -3.98 -1.10 -3.67 0.56 -1.74 -1.26 0.13 117.46 106.41 1wk1 n PHE 125 Ca 0.06 -2.63 -0.26 0.00 -0.56 0.00 0.00 57.45 54.06 1wk1 n PHE 125 Cb 0.56 0.41 -0.17 0.00 1.52 0.00 0.00 39.48 41.80 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 -3.12 0.18 0.02 1.97 1.01 -1.26 -2.68 121.20 117.32 1wk1 s ILE 126 Ca 0.35 -0.30 -0.26 0.00 0.00 0.00 0.00 60.65 60.44 1wk1 s ILE 126 Cb 0.01 -0.75 -0.05 0.00 0.01 0.00 0.00 42.46 41.68 1wk1 s ILE 126 CO 0.25 -0.22 0.82 0.00 0.00 0.00 0.00 174.94 175.80 1wk1 s GLN 128 N 0.38 1.26 0.47 0.00 0.74 0.58 -0.71 119.66 122.39 1wk1 s GLN 128 Ca 0.42 -1.41 -0.22 0.00 0.05 0.00 0.00 55.36 54.21 1wk1 s GLN 128 Cb -0.20 -1.29 -0.08 0.00 1.10 0.00 0.00 33.01 32.53 1wk1 s GLN 128 CO 0.24 0.26 1.09 0.15 -0.55 0.00 0.00 175.29 176.48 1wk1 s LYS 129 N -2.84 3.79 0.38 1.67 -0.14 -1.26 -2.68 119.74 118.66 1wk1 s LYS 129 Ca 0.16 1.56 0.07 0.00 -1.36 0.00 0.00 55.97 56.40 1wk1 s LYS 129 Cb -0.05 -2.27 -0.07 0.00 -1.68 0.00 0.00 37.83 33.75 1wk1 s LYS 129 CO 0.06 -0.48 -0.00 -3.38 -0.76 0.00 0.00 175.35 170.79 1wk1 s HIS 130 N -1.74 2.41 -0.13 3.18 -3.43 -1.26 -4.94 115.29 109.38 1wk1 s HIS 130 Ca 0.65 -0.68 0.00 0.00 -0.80 0.00 0.00 55.06 54.24 1wk1 s HIS 130 Cb -0.23 -1.62 0.02 0.00 -1.43 0.00 0.00 32.58 29.32 1wk1 s HIS 130 CO 0.27 0.41 -0.12 1.03 -2.00 0.00 0.00 174.74 174.33 1wk1 s ARG 131 N -3.72 2.03 -0.14 -0.38 0.52 -1.26 -5.11 118.95 110.88 1wk1 s ARG 131 Ca 0.35 -0.46 -0.29 0.00 -0.52 0.00 0.00 55.73 54.81 1wk1 s ARG 131 Cb 0.08 -1.89 0.08 0.00 0.52 0.00 0.00 34.95 33.75 1wk1 s ARG 131 CO 0.17 -0.21 0.77 -0.47 0.02 0.00 0.00 175.30 175.59 1wk1 s TYR 132 N 1.45 -0.63 0.21 -0.53 5.04 -1.26 -5.05 117.35 116.57 1wk1 s TYR 132 Ca 0.02 1.25 -0.10 0.00 -2.44 0.00 0.00 57.07 55.81 1wk1 s TYR 132 Cb -0.13 0.38 0.26 0.00 0.35 0.00 0.00 41.96 42.82 1wk1 s TYR 132 CO -0.08 -0.48 1.74 0.22 -1.34 0.00 0.00 175.55 175.62 1wk1 h ASP 133 N 3.54 0.21 -7.10 4.32 1.82 -2.06 -3.45 116.42 113.71 1wk1 h ASP 133 Ca -0.26 0.08 -0.61 0.00 -0.39 0.00 0.00 57.03 55.84 1wk1 h ASP 133 Cb 1.15 0.06 -0.33 0.00 0.68 0.00 0.00 39.33 40.89 1wk1 h ASP 133 CO 0.27 0.13 -0.90 -0.24 -1.61 0.00 0.00 179.24 176.89 1wk1 n SER 134 N -5.00 -1.83 -4.25 2.28 2.88 -1.26 -4.84 113.62 101.60 1wk1 n SER 134 Ca 0.08 -1.20 -0.42 0.00 -1.33 0.00 0.00 58.87 56.00 1wk1 n SER 134 Cb 0.27 -1.85 -0.02 0.00 -0.75 0.00 0.00 64.21 61.86 1wk1 n SER 134 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1wk1 n ASP 135 N -2.55 5.26 -3.43 -3.46 9.92 -1.26 -4.99 116.55 116.05 1wk1 n ASP 135 Ca 0.06 -3.10 -0.11 0.00 -0.53 0.00 0.00 54.79 51.11 1wk1 n ASP 135 Cb 0.49 -1.28 -0.03 0.00 -0.64 0.00 0.00 41.12 39.65 1wk1 n ASP 135 CO 0.00 0.00 0.00 -1.00 0.13 0.00 0.00 177.20 176.33 1wk1 s HIS 136 N -1.46 0.59 0.10 1.24 3.76 -1.26 -5.18 115.29 113.08 1wk1 s HIS 136 Ca 0.30 -0.97 0.10 0.00 -0.15 0.00 0.00 55.06 54.34 1wk1 s HIS 136 Cb -0.08 0.24 -0.04 0.00 1.11 0.00 0.00 32.58 33.81 1wk1 s HIS 136 CO -0.08 -1.19 -0.25 0.15 -0.85 0.00 0.00 174.74 172.53 1wk1 s LYS 137 N -3.22 1.40 0.00 1.40 -0.14 -1.26 -5.01 119.74 112.90 1wk1 s LYS 137 Ca 0.24 -1.21 0.15 0.00 -1.36 0.00 0.00 55.97 53.79 1wk1 s LYS 137 Cb -0.02 -1.74 0.80 0.00 -1.68 0.00 0.00 37.83 35.20 1wk1 s LYS 137 CO 0.14 0.42 1.39 -0.35 -0.76 0.00 0.00 175.35 176.19 1wk1 n PRO 138 N 1.21 0.30 -2.21 -1.68 -0.04 -1.26 -4.84 135.00 126.48 1wk1 n PRO 138 Ca -0.18 0.10 -0.10 0.00 -0.04 0.00 0.00 63.50 63.28 1wk1 n PRO 138 Cb 0.53 -1.50 -0.00 0.00 -0.04 0.00 0.00 33.50 32.49 1wk1 n PRO 138 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 1wk1 n ASN 139 N -1.20 -3.36 -4.75 3.54 5.15 -1.26 -5.02 115.26 108.36 1wk1 n ASN 139 Ca 0.08 -0.01 -0.34 0.00 -0.60 0.00 0.00 54.58 53.71 1wk1 n ASN 139 Cb 0.10 -2.61 -0.08 0.00 -0.53 0.00 0.00 39.78 36.66 1wk1 n ASN 139 CO 0.00 0.00 0.00 0.28 1.40 0.00 0.00 177.26 178.94 1wk1 s THR 140 N -2.51 4.62 -0.42 -0.44 -1.32 -1.26 -5.01 115.64 109.29 1wk1 s THR 140 Ca 0.01 -0.33 -0.39 0.00 -1.21 0.00 0.00 61.69 59.76 1wk1 s THR 140 Cb -0.00 -3.05 -0.17 0.00 -1.51 0.00 0.00 72.50 67.77 1wk1 s THR 140 CO 0.01 0.45 1.53 -0.38 -2.21 0.00 0.00 174.62 174.01 1wk1 n ILE 141 N 1.54 0.00 0.00 5.08 -0.00 -1.26 -3.99 119.36 120.73 1wk1 n ILE 141 Ca -0.15 0.00 0.00 0.00 -0.00 0.00 0.00 62.75 62.60 1wk1 n ILE 141 Cb 0.53 -0.42 0.00 0.00 -0.00 0.00 0.00 39.64 39.75 1wk1 n ILE 141 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 176.55 177.16 1wk1 n GLY 142 N 4.48 1.75 3.52 7.39 0.00 -1.26 -4.92 105.19 116.15 1wk1 n GLY 142 Ca 0.34 -0.65 -0.10 0.00 0.00 0.00 0.00 46.02 45.60 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 -4.00 -0.46 -0.64 1.61 1.11 -1.26 -5.00 116.67 108.03 1wk1 s ASP 143 Ca 0.00 -0.10 -0.02 0.00 0.18 0.00 0.00 52.55 52.61 1wk1 s ASP 143 Cb 0.00 0.56 0.38 0.00 1.07 0.00 0.00 42.92 44.93 1wk1 s ASP 143 CO 0.00 -0.93 2.07 0.00 1.18 0.00 0.00 175.17 177.49 1wk1 n ALA 144 N -0.36 6.22 -1.53 5.23 0.00 -1.26 -4.97 120.51 123.83 1wk1 n ALA 144 Ca -0.13 -3.32 -0.41 0.00 0.00 0.00 0.00 53.44 49.58 1wk1 n ALA 144 Cb 0.63 -1.78 -0.05 0.00 0.00 0.00 0.00 19.45 18.25 1wk1 n ALA 144 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1wk1 n SER 145 N -0.60 2.22 -3.34 0.00 3.41 -1.26 -3.59 113.62 110.45 1wk1 n SER 145 Ca 0.56 -0.11 -0.24 0.00 -0.26 0.00 0.00 58.87 58.82 1wk1 n SER 145 Cb 0.57 -1.44 0.02 0.00 -0.26 0.00 0.00 64.21 63.10 1wk1 n SER 145 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wk1 n GLY 146 N 6.13 -0.12 3.58 5.00 0.00 -1.26 -4.77 105.19 113.75 1wk1 n GLY 146 Ca 0.40 0.78 -0.42 0.00 0.00 0.00 0.00 46.02 46.79 1wk1 n GLY 146 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wk1 s PRO 147 N -1.97 3.16 -0.21 1.61 0.04 -1.24 -4.97 135.00 131.41 1wk1 s PRO 147 Ca 0.24 1.09 -0.23 0.00 0.04 0.00 0.00 61.00 62.15 1wk1 s PRO 147 Cb -0.03 -4.23 -0.02 0.00 0.04 0.00 0.00 34.50 30.27 1wk1 s PRO 147 CO 0.59 -2.08 0.72 0.45 0.04 0.00 0.00 177.00 176.73 1wk1 s SER 148 N 6.33 6.76 -0.66 6.66 0.15 -1.26 -5.01 113.70 126.67 1wk1 s SER 148 Ca 0.73 0.93 -0.19 0.00 0.70 0.00 0.00 55.95 58.12 1wk1 s SER 148 Cb -0.18 -2.39 0.11 0.00 -1.71 0.00 0.00 66.02 61.85 1wk1 s SER 148 CO 0.29 -0.38 0.78 -0.55 1.20 0.00 0.00 173.24 174.58 1wk1 s SER 149 N 1.28 6.28 0.00 5.45 0.15 -1.26 -5.26 113.70 120.34 1wk1 s SER 149 Ca 0.32 -1.56 0.32 0.00 0.70 0.00 0.00 55.95 55.72 1wk1 s SER 149 Cb -0.16 -2.32 1.85 0.00 -1.71 0.00 0.00 66.02 63.68 1wk1 s SER 149 CO 0.10 -1.10 2.19 0.61 1.20 0.00 0.00 173.24 176.24