#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hr4 s LEU 4 N 0.00 3.74 1.08 1.08 0.20 -1.26 -5.03 118.68 118.50 3hr4 s LEU 4 Ca 0.00 -0.17 -0.14 0.00 0.69 0.00 0.00 54.13 54.51 3hr4 s LEU 4 Cb 0.00 -2.95 0.23 0.00 -0.43 0.00 0.00 46.19 43.04 3hr4 s LEU 4 CO 0.00 -1.40 1.07 0.42 -0.29 0.00 0.00 176.35 176.16 3hr4 s THR 5 N 4.54 1.93 0.07 3.68 -4.23 -1.26 -4.93 115.64 115.45 3hr4 s THR 5 Ca 0.36 0.00 0.12 0.00 -1.18 0.00 0.00 61.69 60.99 3hr4 s THR 5 Cb -0.10 -2.38 -0.04 0.00 1.34 0.00 0.00 72.50 71.32 3hr4 s THR 5 CO 0.21 0.00 1.46 -0.08 -0.54 0.00 0.00 174.62 175.67 3hr4 h GLU 6 N -2.23 0.00 -0.09 3.99 4.81 -2.00 -3.12 114.58 115.95 3hr4 h GLU 6 Ca -0.55 0.00 -0.16 0.00 -0.13 0.00 0.00 59.36 58.51 3hr4 h GLU 6 Cb 1.33 0.00 0.01 0.00 0.63 0.00 0.00 28.75 30.72 3hr4 h GLU 6 CO 0.53 0.69 -0.57 1.49 -0.73 0.00 0.00 179.01 180.41 3hr4 h GLU 7 N 0.00 0.55 -0.55 1.92 4.57 -1.97 -2.40 114.58 116.70 3hr4 h GLU 7 Ca -0.01 -0.47 0.02 0.00 -1.18 0.00 0.00 59.36 57.72 3hr4 h GLU 7 Cb 1.40 0.10 -0.03 0.00 -0.16 0.00 0.00 28.75 30.06 3hr4 h GLU 7 CO 0.09 1.10 0.36 1.96 -1.18 0.00 0.00 179.01 181.34 3hr4 h GLN 8 N 0.15 0.66 0.74 1.92 4.20 -1.88 0.81 115.11 121.71 3hr4 h GLN 8 Ca -0.05 -0.04 -0.04 0.00 0.06 0.00 0.00 58.65 58.59 3hr4 h GLN 8 Cb 1.23 -0.15 0.01 0.00 0.30 0.00 0.00 27.48 28.87 3hr4 h GLN 8 CO 0.12 0.43 -0.36 0.82 -0.67 0.00 0.00 178.83 179.17 3hr4 h ILE 9 N 0.68 0.20 -0.74 2.54 2.04 -1.47 0.12 117.51 120.87 3hr4 h ILE 9 Ca 0.21 -0.13 0.15 0.00 1.00 0.00 0.00 64.86 66.10 3hr4 h ILE 9 Cb 0.02 0.23 -0.10 0.00 -0.74 0.00 0.00 36.82 36.23 3hr4 h ILE 9 CO -0.05 0.01 0.23 0.00 0.00 0.00 0.00 178.15 178.34 3hr4 h ALA 10 N -0.91 1.00 -0.88 1.87 0.00 -0.86 0.50 119.26 119.97 3hr4 h ALA 10 Ca -0.10 0.15 0.04 0.00 0.00 0.00 0.00 54.91 54.99 3hr4 h ALA 10 Cb 0.78 0.18 -0.05 0.00 0.00 0.00 0.00 17.79 18.70 3hr4 h ALA 10 CO 0.17 -0.30 0.58 0.93 0.00 0.00 0.00 179.25 180.63 3hr4 h GLU 11 N 0.33 1.06 -0.21 0.00 5.08 -0.48 -0.60 114.58 119.77 3hr4 h GLU 11 Ca 0.42 -0.06 -0.13 0.00 -1.00 0.00 0.00 59.36 58.58 3hr4 h GLU 11 Cb 0.69 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 29.69 3hr4 h GLU 11 CO -0.47 0.70 -0.43 0.74 -1.00 0.00 0.00 179.01 178.55 3hr4 h PHE 12 N 1.09 0.60 0.45 4.33 0.04 0.25 -1.13 116.94 122.57 3hr4 h PHE 12 Ca 0.35 -0.18 -0.02 0.00 2.80 0.00 0.00 57.97 60.92 3hr4 h PHE 12 Cb 0.04 -0.13 0.00 0.00 2.20 0.00 0.00 35.95 38.07 3hr4 h PHE 12 CO -0.00 0.85 -0.22 -0.22 -0.60 0.00 0.00 178.31 178.12 3hr4 h LYS 13 N 0.41 -0.59 -0.85 1.51 1.63 0.73 0.22 116.57 119.64 3hr4 h LYS 13 Ca 0.03 0.04 0.10 0.00 -0.85 0.00 0.00 60.65 59.97 3hr4 h LYS 13 Cb 0.93 0.13 -0.06 0.00 -0.60 0.00 0.00 32.23 32.63 3hr4 h LYS 13 CO 0.08 -0.34 0.55 0.93 -3.45 0.00 0.00 179.45 177.22 3hr4 h GLU 14 N -0.71 0.76 0.00 1.90 5.08 -1.07 0.30 114.58 120.84 3hr4 h GLU 14 Ca -0.06 -0.05 0.01 0.00 -1.00 0.00 0.00 59.36 58.27 3hr4 h GLU 14 Cb 0.52 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.58 3hr4 h GLU 14 CO 0.10 0.50 -0.08 0.00 -1.00 0.00 0.00 179.01 178.53 3hr4 h ALA 15 N 1.58 -0.09 0.20 3.43 0.00 -0.73 -2.71 119.26 120.95 3hr4 h ALA 15 Ca 0.40 0.01 0.01 0.00 0.00 0.00 0.00 54.91 55.32 3hr4 h ALA 15 Cb 0.48 0.15 -0.04 0.00 0.00 0.00 0.00 17.79 18.38 3hr4 h ALA 15 CO -0.16 -0.58 -0.51 0.35 0.00 0.00 0.00 179.25 178.35 3hr4 h PHE 16 N -0.15 -1.46 0.00 0.00 3.57 0.96 -0.38 116.94 119.49 3hr4 h PHE 16 Ca 0.03 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.57 3hr4 h PHE 16 Cb 0.19 0.61 0.00 0.00 2.79 0.00 0.00 35.95 39.54 3hr4 h PHE 16 CO -0.15 -0.59 0.28 -1.13 -2.23 0.00 0.00 178.31 174.48 3hr4 n SER 17 N -5.37 0.25 -0.02 0.41 3.41 -0.20 0.56 113.62 112.66 3hr4 n SER 17 Ca -0.09 0.49 -0.10 0.00 -0.26 0.00 0.00 58.87 58.91 3hr4 n SER 17 Cb 0.41 -0.45 0.04 0.00 -0.26 0.00 0.00 64.21 63.95 3hr4 n SER 17 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 3hr4 h LEU 18 N 0.00 0.70 0.13 1.04 6.46 -0.73 -3.05 115.31 119.86 3hr4 h LEU 18 Ca 0.00 -0.36 -0.30 0.00 -0.12 0.00 0.00 57.88 57.09 3hr4 h LEU 18 Cb 0.56 -0.20 -0.00 0.00 -0.73 0.00 0.00 40.66 40.29 3hr4 h LEU 18 CO 0.00 1.09 -1.49 -0.26 -0.62 0.00 0.00 178.44 177.16 3hr4 h PHE 19 N 0.49 0.50 -0.64 1.25 -1.00 0.04 -3.37 116.94 114.21 3hr4 h PHE 19 Ca 0.02 -0.36 -0.72 0.00 2.81 0.00 0.00 57.97 59.71 3hr4 h PHE 19 Cb 1.08 -0.02 -0.07 0.00 3.61 0.00 0.00 35.95 40.55 3hr4 h PHE 19 CO 0.05 1.39 2.88 -3.47 -1.61 0.00 0.00 178.31 177.55 3hr4 n ASP 20 N -3.48 6.62 0.13 2.17 2.03 -0.71 -4.64 116.55 118.66 3hr4 n ASP 20 Ca -0.15 -2.91 0.04 0.00 0.52 0.00 0.00 54.79 52.29 3hr4 n ASP 20 Cb 1.04 -1.51 0.47 0.00 -0.72 0.00 0.00 41.12 40.41 3hr4 n ASP 20 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 3hr4 h LYS 21 N 5.29 0.25 0.00 -0.67 1.57 -1.73 -2.83 116.57 118.44 3hr4 h LYS 21 Ca 0.65 -0.03 -0.12 0.00 -1.87 0.00 0.00 60.65 59.28 3hr4 h LYS 21 Cb 0.45 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.69 3hr4 h LYS 21 CO 1.69 0.26 -0.57 0.38 -0.57 0.00 0.00 179.45 180.64 3hr4 h ASP 22 N 0.25 0.00 0.00 0.86 2.03 -1.90 -3.48 116.42 114.18 3hr4 h ASP 22 Ca 0.06 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.36 3hr4 h ASP 22 Cb 0.15 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.65 3hr4 h ASP 22 CO 0.00 0.57 0.00 0.61 -1.03 0.00 0.00 179.24 179.39 3hr4 n GLY 23 N 0.68 1.27 0.00 7.15 0.00 -1.07 -4.94 105.19 108.28 3hr4 n GLY 23 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3hr4 n GLY 23 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3hr4 n ASP 24 N 0.00 0.00 0.00 1.61 3.85 -1.26 -4.74 116.55 116.01 3hr4 n ASP 24 Ca 0.00 0.00 0.00 0.00 -0.71 0.00 0.00 54.79 54.08 3hr4 n ASP 24 Cb 0.00 0.00 0.00 0.00 -1.35 0.00 0.00 41.12 39.77 3hr4 n ASP 24 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 3hr4 n GLY 25 N -0.54 0.91 3.07 6.12 0.00 -1.26 -5.03 105.19 108.46 3hr4 n GLY 25 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.92 3hr4 n GLY 25 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3hr4 s THR 26 N -3.62 0.38 -0.24 2.61 -4.23 -1.26 -3.79 115.64 105.49 3hr4 s THR 26 Ca 0.00 -1.39 -0.10 0.00 -1.18 0.00 0.00 61.69 59.02 3hr4 s THR 26 Cb 0.00 -0.95 -0.05 0.00 1.34 0.00 0.00 72.50 72.84 3hr4 s THR 26 CO 0.00 -0.66 0.16 -0.63 -0.54 0.00 0.00 174.62 172.94 3hr4 s ILE 27 N -2.47 5.30 0.30 2.99 1.01 0.12 -4.71 121.20 123.74 3hr4 s ILE 27 Ca -0.03 0.16 0.06 0.00 0.00 0.00 0.00 60.65 60.84 3hr4 s ILE 27 Cb -0.03 -3.47 -0.02 0.00 0.01 0.00 0.00 42.46 38.96 3hr4 s ILE 27 CO -0.03 0.34 0.43 0.42 0.00 0.00 0.00 174.94 176.10 3hr4 s THR 28 N 1.11 4.45 0.39 2.92 -4.23 -1.26 -2.41 115.64 116.61 3hr4 s THR 28 Ca 0.07 -1.00 0.07 0.00 -1.18 0.00 0.00 61.69 59.65 3hr4 s THR 28 Cb -0.14 -3.55 0.29 0.00 1.34 0.00 0.00 72.50 70.44 3hr4 s THR 28 CO 0.05 -0.21 2.00 0.71 -0.54 0.00 0.00 174.62 176.63 3hr4 h THR 29 N 0.99 1.05 -0.40 3.99 1.35 -1.94 -0.86 112.91 117.09 3hr4 h THR 29 Ca -0.48 -0.22 -0.01 0.00 -0.55 0.00 0.00 66.41 65.15 3hr4 h THR 29 Cb 1.25 0.34 -0.02 0.00 -1.73 0.00 0.00 68.15 67.99 3hr4 h THR 29 CO 0.55 0.12 0.22 0.50 -0.25 0.00 0.00 175.52 176.67 3hr4 h LYS 30 N 0.65 0.56 -0.16 4.72 1.63 -2.00 -2.44 116.57 119.53 3hr4 h LYS 30 Ca 0.24 -0.06 -0.15 0.00 -0.85 0.00 0.00 60.65 59.83 3hr4 h LYS 30 Cb 0.15 -0.11 0.00 0.00 -0.60 0.00 0.00 32.23 31.67 3hr4 h LYS 30 CO -0.07 0.44 -0.49 0.93 -3.45 0.00 0.00 179.45 176.81 3hr4 h GLU 31 N 0.52 0.61 -0.90 1.90 5.08 -1.73 -3.08 114.58 116.98 3hr4 h GLU 31 Ca 0.14 -0.45 0.14 0.00 -1.00 0.00 0.00 59.36 58.20 3hr4 h GLU 31 Cb 0.05 0.08 -0.07 0.00 0.50 0.00 0.00 28.75 29.30 3hr4 h GLU 31 CO -0.02 1.07 0.58 1.25 -1.00 0.00 0.00 179.01 180.88 3hr4 h LEU 32 N 0.27 0.68 -0.55 1.33 5.85 -1.11 -0.33 115.31 121.45 3hr4 h LEU 32 Ca -0.02 0.04 -0.07 0.00 0.84 0.00 0.00 57.88 58.68 3hr4 h LEU 32 Cb 1.11 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 42.04 3hr4 h LEU 32 CO 0.10 0.35 -0.31 1.23 -0.34 0.00 0.00 178.44 179.47 3hr4 h GLY 33 N 0.72 0.00 0.88 3.75 0.00 -1.43 -2.32 103.07 104.67 3hr4 h GLY 33 Ca 0.45 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.71 3hr4 h GLY 33 CO -0.21 0.00 -0.10 -0.84 0.00 0.00 0.00 176.54 175.39 3hr4 h THR 34 N 0.00 1.29 0.36 4.70 2.02 -0.97 -2.93 112.91 117.39 3hr4 h THR 34 Ca -0.00 -1.16 -0.02 0.00 0.77 0.00 0.00 66.41 66.00 3hr4 h THR 34 Cb 1.03 1.48 0.00 0.00 -1.74 0.00 0.00 68.15 68.92 3hr4 h THR 34 CO 0.04 0.37 -0.17 0.58 0.37 0.00 0.00 175.52 176.70 3hr4 h VAL 35 N 0.29 0.38 -1.00 3.16 2.07 -1.50 -2.51 116.25 117.14 3hr4 h VAL 35 Ca 0.06 -0.70 0.22 0.00 0.82 0.00 0.00 66.70 67.10 3hr4 h VAL 35 Cb 0.60 0.60 -0.10 0.00 -1.52 0.00 0.00 31.29 30.87 3hr4 h VAL 35 CO 0.03 0.08 0.62 0.24 0.02 0.00 0.00 177.57 178.57 3hr4 h MET 36 N -1.00 0.61 -0.06 1.57 2.86 -1.54 0.44 114.93 117.82 3hr4 h MET 36 Ca -0.05 -0.04 -0.18 0.00 -2.06 0.00 0.00 59.70 57.37 3hr4 h MET 36 Cb 0.51 -0.14 -0.01 0.00 0.06 0.00 0.00 31.60 32.03 3hr4 h MET 36 CO 0.08 0.41 -0.74 0.00 1.06 0.00 0.00 176.91 177.72 3hr4 h ARG 37 N 0.63 0.33 0.00 1.72 3.08 -1.29 0.33 114.38 119.19 3hr4 h ARG 37 Ca 0.59 -0.28 -0.03 0.00 0.07 0.00 0.00 59.98 60.33 3hr4 h ARG 37 Cb 1.09 0.06 -0.00 0.00 0.08 0.00 0.00 29.97 31.20 3hr4 h ARG 37 CO -0.37 0.93 -0.12 0.77 -1.07 0.00 0.00 179.97 180.11 3hr4 h SER 38 N 0.22 0.00 -0.51 7.04 0.02 0.18 -1.57 113.55 118.93 3hr4 h SER 38 Ca -0.03 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.92 3hr4 h SER 38 Cb 1.31 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.85 3hr4 h SER 38 CO 0.12 0.12 0.00 0.18 -1.14 0.00 0.00 176.83 176.11 3hr4 n LEU 39 N -3.55 3.05 0.00 5.07 4.77 0.58 -4.53 117.00 122.40 3hr4 n LEU 39 Ca -0.01 -1.53 0.00 0.00 -0.03 0.00 0.00 56.01 54.43 3hr4 n LEU 39 Cb 0.26 -0.40 0.00 0.00 -2.33 0.00 0.00 43.42 40.95 3hr4 n LEU 39 CO 0.30 0.67 0.00 0.61 -1.33 0.00 0.00 177.39 177.64 3hr4 n GLY 40 N 1.20 2.49 3.82 -0.72 0.00 -0.59 -5.00 105.19 106.39 3hr4 n GLY 40 Ca 0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.87 3hr4 n GLY 40 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3hr4 s GLN 41 N -0.42 4.20 -0.43 1.61 -0.21 0.07 -4.95 119.66 119.53 3hr4 s GLN 41 Ca 0.00 1.06 0.06 0.00 0.02 0.00 0.00 55.36 56.50 3hr4 s GLN 41 Cb 0.00 -2.23 0.20 0.00 1.00 0.00 0.00 33.01 31.98 3hr4 s GLN 41 CO 0.00 0.00 0.51 0.27 -2.12 0.00 0.00 175.29 173.95 3hr4 n ASN 42 N -0.58 -1.03 -4.76 5.90 2.04 -1.26 -2.50 115.26 113.06 3hr4 n ASN 42 Ca 0.06 -2.64 -0.31 0.00 -0.44 0.00 0.00 54.58 51.26 3hr4 n ASN 42 Cb 0.54 0.03 0.10 0.00 -2.53 0.00 0.00 39.78 37.92 3hr4 n ASN 42 CO 0.00 0.00 0.00 -2.16 -0.44 0.00 0.00 177.26 174.66 3hr4 s PRO 43 N -0.09 2.03 0.26 -0.53 0.04 -1.26 -5.04 135.00 130.40 3hr4 s PRO 43 Ca 0.33 1.02 -0.08 0.00 0.04 0.00 0.00 61.00 62.32 3hr4 s PRO 43 Cb 0.09 -1.88 -0.06 0.00 0.04 0.00 0.00 34.50 32.68 3hr4 s PRO 43 CO -0.16 -1.76 0.56 0.95 0.04 0.00 0.00 177.00 176.63 3hr4 s THR 44 N -2.94 4.97 0.28 1.26 -4.23 -1.26 -4.88 115.64 108.84 3hr4 s THR 44 Ca 0.61 0.31 0.00 0.00 -1.18 0.00 0.00 61.69 61.43 3hr4 s THR 44 Cb -0.17 -3.67 0.40 0.00 1.34 0.00 0.00 72.50 70.40 3hr4 s THR 44 CO 0.56 -0.19 1.46 -0.62 -0.54 0.00 0.00 174.62 175.29 3hr4 n GLU 45 N -0.49 -0.08 -0.21 3.99 -0.58 -1.26 0.80 120.64 122.81 3hr4 n GLU 45 Ca -0.00 1.40 -0.07 0.00 -0.42 0.00 0.00 57.16 58.07 3hr4 n GLU 45 Cb 0.53 -2.21 0.03 0.00 -0.57 0.00 0.00 31.44 29.22 3hr4 n GLU 45 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3hr4 h ALA 46 N 1.86 0.75 0.00 0.62 0.00 -2.01 -2.62 119.26 117.86 3hr4 h ALA 46 Ca 0.54 -0.10 -0.07 0.00 0.00 0.00 0.00 54.91 55.28 3hr4 h ALA 46 Cb 1.08 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 3hr4 h ALA 46 CO -0.89 0.27 -0.33 0.93 0.00 0.00 0.00 179.25 179.23 3hr4 h GLU 47 N 0.79 0.00 0.40 0.00 5.08 0.02 -2.27 114.58 118.60 3hr4 h GLU 47 Ca 0.21 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.55 3hr4 h GLU 47 Cb 0.05 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.30 3hr4 h GLU 47 CO -0.03 0.33 -0.19 -0.07 -1.00 0.00 0.00 179.01 178.04 3hr4 h LEU 48 N 0.00 -0.45 -0.90 1.33 3.38 -0.68 -1.91 115.31 116.08 3hr4 h LEU 48 Ca -0.00 -0.04 0.15 0.00 0.09 0.00 0.00 57.88 58.08 3hr4 h LEU 48 Cb 0.63 0.12 -0.09 0.00 0.09 0.00 0.00 40.66 41.40 3hr4 h LEU 48 CO 0.04 -0.25 0.50 1.56 0.09 0.00 0.00 178.44 180.38 3hr4 h GLN 49 N -0.63 0.69 -0.39 1.13 1.08 -1.30 0.23 115.11 115.92 3hr4 h GLN 49 Ca -0.05 -0.04 0.06 0.00 -1.45 0.00 0.00 58.65 57.17 3hr4 h GLN 49 Cb 0.46 -0.16 -0.06 0.00 -0.05 0.00 0.00 27.48 27.68 3hr4 h GLN 49 CO 0.09 0.46 0.05 -0.44 -0.95 0.00 0.00 178.83 178.04 3hr4 h ASP 50 N 0.71 -0.05 0.52 1.46 5.19 -1.03 0.44 116.42 123.66 3hr4 h ASP 50 Ca 0.48 0.07 -0.03 0.00 -0.62 0.00 0.00 57.03 56.94 3hr4 h ASP 50 Cb 0.65 0.11 0.01 0.00 0.18 0.00 0.00 39.33 40.28 3hr4 h ASP 50 CO -0.34 0.01 -0.25 0.24 -3.12 0.00 0.00 179.24 175.78 3hr4 h MET 51 N 0.17 -0.67 -0.48 3.56 2.86 -0.35 -1.18 114.93 118.84 3hr4 h MET 51 Ca 0.19 0.05 0.10 0.00 -2.06 0.00 0.00 59.70 57.97 3hr4 h MET 51 Cb 0.24 0.15 -0.10 0.00 0.06 0.00 0.00 31.60 31.96 3hr4 h MET 51 CO -0.27 -0.36 -0.25 0.82 1.06 0.00 0.00 176.91 177.90 3hr4 h ILE 52 N -0.99 0.30 0.02 -1.22 1.08 -0.38 -1.74 117.51 114.59 3hr4 h ILE 52 Ca -0.07 0.00 0.03 0.00 -0.39 0.00 0.00 64.86 64.43 3hr4 h ILE 52 Cb 0.62 0.30 -0.04 0.00 -3.07 0.00 0.00 36.82 34.63 3hr4 h ILE 52 CO 0.12 0.00 -0.21 0.78 -0.69 0.00 0.00 178.15 178.14 3hr4 h ASN 53 N -0.15 -0.62 0.00 1.72 2.35 -0.10 0.26 115.58 119.04 3hr4 h ASN 53 Ca 0.22 0.08 0.00 0.00 -0.55 0.00 0.00 56.30 56.05 3hr4 h ASN 53 Cb 0.49 0.25 0.00 0.00 0.05 0.00 0.00 38.32 39.12 3hr4 h ASN 53 CO -0.57 -0.28 0.00 -1.84 -1.65 0.00 0.00 177.43 173.09 3hr4 n GLU 54 N -5.34 0.22 0.00 0.81 0.28 -0.45 -1.95 120.64 114.21 3hr4 n GLU 54 Ca -0.05 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.95 3hr4 n GLU 54 Cb 0.25 -1.14 0.00 0.00 1.43 0.00 0.00 31.44 31.98 3hr4 n GLU 54 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 3hr4 n VAL 55 N -0.64 0.00 -1.49 3.84 0.31 -0.74 -4.86 118.33 114.75 3hr4 n VAL 55 Ca 0.01 0.00 -0.42 0.00 -0.01 0.00 0.00 64.34 63.93 3hr4 n VAL 55 Cb 0.01 -0.11 -0.02 0.00 -0.91 0.00 0.00 33.84 32.80 3hr4 n VAL 55 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 3hr4 n ASP 56 N -0.87 3.68 -0.33 4.52 2.03 0.83 -4.73 116.55 121.68 3hr4 n ASP 56 Ca 0.00 -2.76 0.08 0.00 0.52 0.00 0.00 54.79 52.63 3hr4 n ASP 56 Cb 0.11 -1.46 0.18 0.00 -0.72 0.00 0.00 41.12 39.22 3hr4 n ASP 56 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3hr4 h ALA 57 N 6.58 0.80 0.00 -1.67 0.00 -1.87 0.45 119.26 123.55 3hr4 h ALA 57 Ca 0.53 0.34 0.00 0.00 0.00 0.00 0.00 54.91 55.79 3hr4 h ALA 57 Cb 0.62 0.64 0.00 0.00 0.00 0.00 0.00 17.79 19.05 3hr4 h ALA 57 CO 1.90 -0.45 0.00 0.38 0.00 0.00 0.00 179.25 181.08 3hr4 h ASP 58 N 0.02 0.00 -0.32 0.00 -0.00 -1.93 -3.47 116.42 110.71 3hr4 h ASP 58 Ca 0.49 0.00 -0.06 0.00 -0.00 0.00 0.00 57.03 57.46 3hr4 h ASP 58 Cb 0.85 0.00 -0.01 0.00 -0.00 0.00 0.00 39.33 40.17 3hr4 h ASP 58 CO -0.91 0.00 -0.07 0.61 -0.00 0.00 0.00 179.24 178.87 3hr4 n GLY 59 N 0.49 0.35 0.89 7.15 0.00 0.16 -4.95 105.19 109.28 3hr4 n GLY 59 Ca 0.03 -0.82 0.05 0.00 0.00 0.00 0.00 46.02 45.28 3hr4 n GLY 59 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3hr4 n ASN 60 N 1.49 2.57 0.00 1.61 6.94 -1.26 -4.94 115.26 121.67 3hr4 n ASN 60 Ca -0.03 -2.16 0.00 0.00 -0.02 0.00 0.00 54.58 52.36 3hr4 n ASN 60 Cb 0.40 -0.37 0.00 0.00 -2.36 0.00 0.00 39.78 37.45 3hr4 n ASN 60 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3hr4 n GLY 61 N 0.86 2.68 3.22 4.83 0.00 -1.26 -5.04 105.19 110.47 3hr4 n GLY 61 Ca 0.14 -0.23 -0.13 0.00 0.00 0.00 0.00 46.02 45.80 3hr4 n GLY 61 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3hr4 s THR 62 N -2.18 0.20 -0.24 2.61 -4.23 -1.26 -4.88 115.64 105.65 3hr4 s THR 62 Ca 0.00 -1.98 -0.14 0.00 -1.18 0.00 0.00 61.69 58.39 3hr4 s THR 62 Cb 0.00 -2.40 -0.04 0.00 1.34 0.00 0.00 72.50 71.40 3hr4 s THR 62 CO 0.00 -0.14 0.32 -0.63 -0.54 0.00 0.00 174.62 173.63 3hr4 s ILE 63 N -4.00 5.23 0.42 2.99 1.01 -1.01 -4.68 121.20 121.15 3hr4 s ILE 63 Ca 0.34 0.50 0.05 0.00 0.00 0.00 0.00 60.65 61.54 3hr4 s ILE 63 Cb 0.07 -3.66 0.01 0.00 0.01 0.00 0.00 42.46 38.89 3hr4 s ILE 63 CO 0.09 0.23 0.59 1.51 0.00 0.00 0.00 174.94 177.36 3hr4 s ASP 64 N 1.36 5.73 0.12 3.58 1.47 -1.26 0.11 116.67 127.78 3hr4 s ASP 64 Ca 0.14 -0.14 -0.25 0.00 1.18 0.00 0.00 52.55 53.48 3hr4 s ASP 64 Cb -0.15 -1.05 -0.07 0.00 -0.34 0.00 0.00 42.92 41.31 3hr4 s ASP 64 CO 0.08 -0.70 1.66 0.15 0.68 0.00 0.00 175.17 177.04 3hr4 h PHE 65 N 0.58 -0.48 -0.66 2.11 3.57 -1.99 -1.27 116.94 118.80 3hr4 h PHE 65 Ca -0.43 0.01 0.19 0.00 3.53 0.00 0.00 57.97 61.27 3hr4 h PHE 65 Cb 1.27 0.21 -0.03 0.00 2.79 0.00 0.00 35.95 40.20 3hr4 h PHE 65 CO 0.41 -0.27 0.78 -1.35 -2.23 0.00 0.00 178.31 175.66 3hr4 h PRO 66 N -0.31 0.00 0.00 6.41 0.11 -1.95 0.29 132.00 136.55 3hr4 h PRO 66 Ca 0.05 0.00 -0.11 0.00 0.11 0.00 0.00 66.00 66.05 3hr4 h PRO 66 Cb 0.37 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.47 3hr4 h PRO 66 CO -0.16 0.00 -0.63 0.93 -0.21 0.00 0.00 178.00 177.93 3hr4 h GLU 67 N 0.00 0.00 -0.45 1.05 5.08 -1.59 -2.56 114.58 116.12 3hr4 h GLU 67 Ca 0.32 0.00 0.08 0.00 -1.00 0.00 0.00 59.36 58.76 3hr4 h GLU 67 Cb 1.88 0.00 -0.10 0.00 0.50 0.00 0.00 28.75 31.03 3hr4 h GLU 67 CO -0.00 1.00 -0.37 0.35 -1.00 0.00 0.00 179.01 178.98 3hr4 h PHE 68 N -1.00 -1.05 -0.15 4.33 3.57 0.10 -0.47 116.94 122.26 3hr4 h PHE 68 Ca -0.17 0.07 0.04 0.00 3.53 0.00 0.00 57.97 61.43 3hr4 h PHE 68 Cb 1.15 0.53 -0.04 0.00 2.79 0.00 0.00 35.95 40.38 3hr4 h PHE 68 CO 0.19 -0.41 -0.08 1.25 -2.23 0.00 0.00 178.31 177.03 3hr4 h LEU 69 N -0.26 -0.26 -0.56 0.59 7.12 -0.71 -1.02 115.31 120.21 3hr4 h LEU 69 Ca 0.17 0.06 0.10 0.00 0.13 0.00 0.00 57.88 58.35 3hr4 h LEU 69 Cb 0.56 0.15 -0.08 0.00 -0.53 0.00 0.00 40.66 40.76 3hr4 h LEU 69 CO -0.59 -0.11 0.11 0.74 -0.13 0.00 0.00 178.44 178.46 3hr4 h THR 70 N -0.07 0.67 0.61 1.05 2.02 -0.81 0.32 112.91 116.70 3hr4 h THR 70 Ca 0.09 -0.08 -0.03 0.00 0.77 0.00 0.00 66.41 67.15 3hr4 h THR 70 Cb 0.20 0.40 0.01 0.00 -1.74 0.00 0.00 68.15 67.02 3hr4 h THR 70 CO -0.20 0.04 -0.29 -0.03 0.37 0.00 0.00 175.52 175.41 3hr4 h MET 71 N 0.24 -0.79 -0.78 6.66 1.85 -0.81 -2.81 114.93 118.49 3hr4 h MET 71 Ca 0.29 0.05 0.17 0.00 -0.61 0.00 0.00 59.70 59.60 3hr4 h MET 71 Cb 0.41 0.18 -0.11 0.00 0.43 0.00 0.00 31.60 32.51 3hr4 h MET 71 CO -0.38 -0.53 0.27 0.52 -0.40 0.00 0.00 176.91 176.39 3hr4 h MET 72 N -0.92 0.35 -0.97 0.39 2.86 -0.99 0.12 114.93 115.78 3hr4 h MET 72 Ca -0.08 -0.02 0.08 0.00 -2.06 0.00 0.00 59.70 57.62 3hr4 h MET 72 Cb 0.63 -0.08 -0.07 0.00 0.06 0.00 0.00 31.60 32.14 3hr4 h MET 72 CO 0.14 0.23 0.62 0.00 1.06 0.00 0.00 176.91 178.96 3hr4 h ALA 73 N 1.61 1.49 0.00 6.32 0.00 -0.35 -2.03 119.26 126.30 3hr4 h ALA 73 Ca 0.45 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.28 3hr4 h ALA 73 Cb 0.75 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 3hr4 h ALA 73 CO -0.48 0.33 -0.39 -0.09 0.00 0.00 0.00 179.25 178.63 3hr4 h ARG 74 N 1.06 0.00 0.00 0.00 2.43 -0.98 -3.32 114.38 113.57 3hr4 h ARG 74 Ca 0.44 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.61 3hr4 h ARG 74 Cb 0.29 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.84 3hr4 h ARG 74 CO -0.19 0.88 0.14 1.17 -1.51 0.00 0.00 179.97 180.46 3hr4 n LYS 75 N -4.57 0.11 -0.02 0.20 3.00 0.32 -2.01 118.16 115.20 3hr4 n LYS 75 Ca -0.16 0.59 -0.21 0.00 -0.00 0.00 0.00 58.31 58.54 3hr4 n LYS 75 Cb 0.49 -2.00 -0.14 0.00 0.00 0.00 0.00 35.03 33.39 3hr4 n LYS 75 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.40 176.07 3hr4 n MET 76 N -2.12 0.74 0.00 1.64 2.81 -0.77 -3.97 117.12 115.45 3hr4 n MET 76 Ca -0.01 0.26 0.03 0.00 -1.81 0.00 0.00 57.70 56.16 3hr4 n MET 76 Cb 0.16 -1.68 0.16 0.00 -0.71 0.00 0.00 33.22 31.15 3hr4 n MET 76 CO 0.00 0.00 0.00 0.36 1.51 0.00 0.00 175.97 177.84 3hr4 n LYS 77 N -3.49 0.94 0.00 0.03 2.85 -0.85 -4.78 118.16 112.86 3hr4 n LYS 77 Ca -0.34 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 56.92 3hr4 n LYS 77 Cb 1.03 -1.09 0.00 0.00 -0.65 0.00 0.00 35.03 34.31 3hr4 n LYS 77 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 3hr4 n ASP 78 N -0.59 0.00 0.00 -5.58 -0.08 -1.13 -5.03 116.55 104.14 3hr4 n ASP 78 Ca 0.04 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.32 3hr4 n ASP 78 Cb 0.02 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.48 3hr4 n ASP 78 CO 0.00 0.00 0.00 0.41 0.12 0.00 0.00 177.20 177.73 3hr4 n THR 79 N -0.62 0.00 -1.66 5.18 -1.04 -1.26 -4.73 114.28 110.15 3hr4 n THR 79 Ca 0.00 0.00 -0.37 0.00 -2.04 0.00 0.00 64.05 61.64 3hr4 n THR 79 Cb 0.00 -0.57 0.05 0.00 -1.82 0.00 0.00 70.33 67.99 3hr4 n THR 79 CO 0.00 0.00 0.00 -0.90 -0.64 0.00 0.00 175.07 173.53 3hr4 n ASP 80 N -2.22 7.57 -0.01 8.00 5.75 -1.26 -4.05 116.55 130.33 3hr4 n ASP 80 Ca 0.00 -3.80 0.10 0.00 -0.01 0.00 0.00 54.79 51.08 3hr4 n ASP 80 Cb 0.44 -1.04 -0.17 0.00 -1.03 0.00 0.00 41.12 39.33 3hr4 n ASP 80 CO 0.00 0.00 0.00 -1.54 -0.11 0.00 0.00 177.20 175.55 3hr4 n SER 81 N -0.65 0.13 0.10 -1.12 3.41 -1.26 -3.96 113.62 110.28 3hr4 n SER 81 Ca 0.57 0.00 0.09 0.00 -0.26 0.00 0.00 58.87 59.27 3hr4 n SER 81 Cb 0.41 1.93 0.57 0.00 -0.26 0.00 0.00 64.21 66.87 3hr4 n SER 81 CO 0.00 0.00 0.00 1.05 -0.16 0.00 0.00 175.04 175.93 3hr4 h GLU 82 N 0.00 0.20 0.22 4.33 4.11 -1.94 1.17 114.58 122.67 3hr4 h GLU 82 Ca -0.02 -0.01 -0.32 0.00 0.07 0.00 0.00 59.36 59.08 3hr4 h GLU 82 Cb 1.02 -0.05 0.03 0.00 0.50 0.00 0.00 28.75 30.26 3hr4 h GLU 82 CO 0.00 0.14 -1.43 1.49 0.07 0.00 0.00 179.01 179.27 3hr4 h GLU 83 N 0.21 0.46 0.02 1.06 4.57 -1.89 -1.31 114.58 117.70 3hr4 h GLU 83 Ca 0.12 -0.79 0.01 0.00 -1.18 0.00 0.00 59.36 57.52 3hr4 h GLU 83 Cb 0.21 0.30 -0.02 0.00 -0.16 0.00 0.00 28.75 29.07 3hr4 h GLU 83 CO -0.02 1.38 -0.08 0.93 -1.18 0.00 0.00 179.01 180.04 3hr4 h GLU 84 N 0.03 -0.14 -0.64 1.92 5.08 -1.25 0.88 114.58 120.47 3hr4 h GLU 84 Ca -0.26 0.01 0.08 0.00 -1.00 0.00 0.00 59.36 58.19 3hr4 h GLU 84 Cb 2.06 0.03 -0.04 0.00 0.50 0.00 0.00 28.75 31.30 3hr4 h GLU 84 CO 0.23 -0.10 0.42 0.82 -1.00 0.00 0.00 179.01 179.39 3hr4 h ILE 85 N -0.15 0.94 -0.10 3.13 2.04 0.13 -0.24 117.51 123.26 3hr4 h ILE 85 Ca 0.03 -0.18 -0.16 0.00 1.00 0.00 0.00 64.86 65.54 3hr4 h ILE 85 Cb 0.18 0.36 -0.01 0.00 -0.74 0.00 0.00 36.82 36.61 3hr4 h ILE 85 CO -0.07 0.10 -0.62 -0.09 0.00 0.00 0.00 178.15 177.46 3hr4 h ARG 86 N 0.54 0.35 0.00 2.37 2.43 0.39 -2.35 114.38 118.11 3hr4 h ARG 86 Ca 0.29 -0.25 0.00 0.00 -0.81 0.00 0.00 59.98 59.21 3hr4 h ARG 86 Cb 0.43 0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.02 3hr4 h ARG 86 CO -0.09 0.87 -0.14 1.05 -1.51 0.00 0.00 179.97 180.14 3hr4 h GLU 87 N 0.26 0.00 0.03 0.20 4.11 0.24 -2.65 114.58 116.77 3hr4 h GLU 87 Ca -0.01 0.00 -0.24 0.00 0.07 0.00 0.00 59.36 59.18 3hr4 h GLU 87 Cb 1.16 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.41 3hr4 h GLU 87 CO 0.10 0.00 -1.02 0.00 0.07 0.00 0.00 179.01 178.16 3hr4 h ALA 88 N 2.26 0.28 -0.42 1.06 0.00 -1.13 -2.93 119.26 118.38 3hr4 h ALA 88 Ca 0.00 -0.75 -0.04 0.00 0.00 0.00 0.00 54.91 54.13 3hr4 h ALA 88 Cb 0.87 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.64 3hr4 h ALA 88 CO 0.00 0.83 0.11 0.35 0.00 0.00 0.00 179.25 180.54 3hr4 h PHE 89 N 0.21 0.64 0.00 0.00 3.04 -1.27 -0.46 116.94 119.09 3hr4 h PHE 89 Ca -0.10 -0.04 0.00 0.00 3.98 0.00 0.00 57.97 61.81 3hr4 h PHE 89 Cb 1.68 -0.19 0.00 0.00 2.56 0.00 0.00 35.95 39.99 3hr4 h PHE 89 CO 0.07 0.55 0.00 0.00 -2.02 0.00 0.00 178.31 176.90 3hr4 h ARG 90 N 0.62 0.00 -0.19 1.11 3.08 -1.39 -1.12 114.38 116.49 3hr4 h ARG 90 Ca 0.14 0.00 -0.05 0.00 0.07 0.00 0.00 59.98 60.14 3hr4 h ARG 90 Cb 0.23 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.26 3hr4 h ARG 90 CO -0.00 0.00 -0.12 0.28 -1.07 0.00 0.00 179.97 179.05 3hr4 h VAL 91 N 0.00 1.19 0.02 2.04 2.07 -0.90 -3.22 116.25 117.45 3hr4 h VAL 91 Ca 0.00 -0.84 -0.20 0.00 0.82 0.00 0.00 66.70 66.47 3hr4 h VAL 91 Cb 0.63 1.19 -0.02 0.00 -1.52 0.00 0.00 31.29 31.57 3hr4 h VAL 91 CO 0.00 0.27 -1.11 -0.26 0.02 0.00 0.00 177.57 176.49 3hr4 h PHE 92 N 0.29 0.07 -0.41 1.57 0.04 -1.40 -3.42 116.94 113.68 3hr4 h PHE 92 Ca 0.06 -0.05 -0.67 0.00 2.80 0.00 0.00 57.97 60.10 3hr4 h PHE 92 Cb 0.40 -0.00 -0.05 0.00 2.20 0.00 0.00 35.95 38.49 3hr4 h PHE 92 CO 0.01 1.43 2.56 -3.47 -0.60 0.00 0.00 178.31 178.24 3hr4 n ASP 93 N -4.36 4.22 0.04 2.17 2.03 -0.47 -4.74 116.55 115.44 3hr4 n ASP 93 Ca -0.28 -2.86 -0.06 0.00 0.52 0.00 0.00 54.79 52.11 3hr4 n ASP 93 Cb 0.69 -1.67 -0.04 0.00 -0.72 0.00 0.00 41.12 39.38 3hr4 n ASP 93 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 3hr4 h LYS 94 N 7.01 -0.27 0.00 -0.67 1.79 -1.83 -0.88 116.57 121.73 3hr4 h LYS 94 Ca 0.49 0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.98 3hr4 h LYS 94 Cb 0.76 0.06 0.00 0.00 -1.58 0.00 0.00 32.23 31.47 3hr4 h LYS 94 CO 1.67 -0.18 0.00 -0.40 -1.08 0.00 0.00 179.45 179.46 3hr4 n ASP 95 N -3.58 0.00 -2.90 0.86 3.85 -1.26 -4.83 116.55 108.69 3hr4 n ASP 95 Ca -0.03 0.38 -0.21 0.00 -0.71 0.00 0.00 54.79 54.21 3hr4 n ASP 95 Cb 0.15 -0.38 0.02 0.00 -1.35 0.00 0.00 41.12 39.56 3hr4 n ASP 95 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 3hr4 n GLY 96 N -1.28 -0.51 0.42 6.12 0.00 -0.34 -4.88 105.19 104.72 3hr4 n GLY 96 Ca 0.00 0.09 0.14 0.00 0.00 0.00 0.00 46.02 46.25 3hr4 n GLY 96 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3hr4 n ASN 97 N -2.34 1.31 0.00 1.61 6.94 -1.26 -4.91 115.26 116.61 3hr4 n ASN 97 Ca -0.13 -1.46 0.00 0.00 -0.02 0.00 0.00 54.58 52.97 3hr4 n ASN 97 Cb 0.62 -0.01 0.00 0.00 -2.36 0.00 0.00 39.78 38.03 3hr4 n ASN 97 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3hr4 n GLY 98 N 1.14 0.12 2.87 4.83 0.00 -1.26 -5.05 105.19 107.84 3hr4 n GLY 98 Ca 0.19 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.95 3hr4 n GLY 98 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3hr4 s TYR 99 N -2.01 1.35 -0.52 1.61 1.51 -1.26 -3.83 117.35 114.20 3hr4 s TYR 99 Ca 0.00 -0.72 -0.28 0.00 -1.01 0.00 0.00 57.07 55.06 3hr4 s TYR 99 Cb 0.00 -1.16 0.02 0.00 -0.11 0.00 0.00 41.96 40.71 3hr4 s TYR 99 CO 0.00 -0.51 1.32 0.42 -1.11 0.00 0.00 175.55 175.67 3hr4 s ILE 100 N 1.75 3.92 0.82 2.71 1.01 -0.47 -4.87 121.20 126.08 3hr4 s ILE 100 Ca 0.04 0.85 -0.11 0.00 0.00 0.00 0.00 60.65 61.43 3hr4 s ILE 100 Cb -0.13 -4.48 0.11 0.00 0.01 0.00 0.00 42.46 37.96 3hr4 s ILE 100 CO -0.08 -1.11 1.17 -0.94 0.00 0.00 0.00 174.94 173.99 3hr4 s SER 101 N 3.70 4.20 0.29 3.58 1.04 -1.26 -2.04 113.70 123.20 3hr4 s SER 101 Ca 0.51 0.50 -0.03 0.00 0.48 0.00 0.00 55.95 57.42 3hr4 s SER 101 Cb -0.10 -0.91 0.40 0.00 0.10 0.00 0.00 66.02 65.51 3hr4 s SER 101 CO 0.28 -2.05 1.95 0.00 0.98 0.00 0.00 173.24 174.39 3hr4 h ALA 102 N -1.08 1.36 -0.14 5.32 0.00 -1.95 -2.17 119.26 120.60 3hr4 h ALA 102 Ca -0.45 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 54.38 3hr4 h ALA 102 Cb 1.30 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 3hr4 h ALA 102 CO 0.56 0.57 0.07 0.00 0.00 0.00 0.00 179.25 180.45 3hr4 h ALA 103 N 1.44 0.18 0.00 0.00 0.00 -1.97 -0.99 119.26 117.92 3hr4 h ALA 103 Ca 0.30 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.12 3hr4 h ALA 103 Cb -0.09 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.64 3hr4 h ALA 103 CO -0.06 -0.26 -0.11 0.93 0.00 0.00 0.00 179.25 179.75 3hr4 h GLU 104 N 0.11 0.00 0.15 0.00 5.08 -1.81 -1.76 114.58 116.34 3hr4 h GLU 104 Ca 0.05 0.00 -0.30 0.00 -1.00 0.00 0.00 59.36 58.11 3hr4 h GLU 104 Cb 0.11 0.00 0.03 0.00 0.50 0.00 0.00 28.75 29.39 3hr4 h GLU 104 CO -0.01 0.11 -1.29 1.25 -1.00 0.00 0.00 179.01 178.07 3hr4 h LEU 105 N 0.00 0.78 0.17 1.33 7.12 -0.97 -2.83 115.31 120.90 3hr4 h LEU 105 Ca -0.00 -0.76 -0.01 0.00 0.13 0.00 0.00 57.88 57.25 3hr4 h LEU 105 Cb 0.36 -0.25 0.00 0.00 -0.53 0.00 0.00 40.66 40.24 3hr4 h LEU 105 CO 0.01 1.57 -0.08 0.03 -0.13 0.00 0.00 178.44 179.84 3hr4 h ARG 106 N 0.21 -0.22 -0.85 1.25 3.08 -0.67 -1.26 114.38 115.93 3hr4 h ARG 106 Ca -0.19 0.01 0.13 0.00 0.07 0.00 0.00 59.98 60.00 3hr4 h ARG 106 Cb 1.97 0.05 -0.14 0.00 0.08 0.00 0.00 29.97 31.93 3hr4 h ARG 106 CO 0.24 -0.02 -0.41 1.25 -1.07 0.00 0.00 179.97 179.96 3hr4 h HIS 107 N -0.38 -1.19 -0.55 3.04 2.76 -1.40 0.41 115.15 117.85 3hr4 h HIS 107 Ca -0.02 0.10 -0.06 0.00 -2.20 0.00 0.00 60.37 58.19 3hr4 h HIS 107 Cb 0.29 0.64 -0.02 0.00 1.55 0.00 0.00 27.41 29.87 3hr4 h HIS 107 CO -0.02 -0.40 0.11 0.28 -1.30 0.00 0.00 177.93 176.60 3hr4 h VAL 108 N -0.07 1.23 0.18 5.26 2.07 -1.37 0.18 116.25 123.73 3hr4 h VAL 108 Ca 0.27 -0.86 -0.01 0.00 0.82 0.00 0.00 66.70 66.93 3hr4 h VAL 108 Cb 0.56 0.69 0.00 0.00 -1.52 0.00 0.00 31.29 31.02 3hr4 h VAL 108 CO -0.87 0.32 -0.09 0.24 0.02 0.00 0.00 177.57 177.19 3hr4 h MET 109 N 0.82 -0.23 -0.06 1.57 2.07 0.78 -2.58 114.93 117.30 3hr4 h MET 109 Ca 0.18 0.02 -0.10 0.00 -2.07 0.00 0.00 59.70 57.72 3hr4 h MET 109 Cb 0.33 0.05 -0.01 0.00 -1.87 0.00 0.00 31.60 30.10 3hr4 h MET 109 CO 0.00 -0.04 -0.41 1.79 1.07 0.00 0.00 176.91 179.32 3hr4 h THR 110 N -0.38 1.30 -0.41 2.22 1.35 -0.20 -1.88 112.91 114.91 3hr4 h THR 110 Ca -0.02 -1.47 -0.03 0.00 -0.55 0.00 0.00 66.41 64.34 3hr4 h THR 110 Cb 0.30 1.72 -0.02 0.00 -1.73 0.00 0.00 68.15 68.41 3hr4 h THR 110 CO 0.04 0.43 0.14 0.78 -0.25 0.00 0.00 175.52 176.66 3hr4 h ASN 111 N 0.11 0.53 0.31 5.36 2.35 -0.53 0.31 115.58 124.01 3hr4 h ASN 111 Ca 0.01 -0.06 0.00 0.00 -0.55 0.00 0.00 56.30 55.70 3hr4 h ASN 111 Cb 0.77 -0.14 0.00 0.00 0.05 0.00 0.00 38.32 39.01 3hr4 h ASN 111 CO 0.06 0.51 -0.08 0.18 -1.65 0.00 0.00 177.43 176.45 3hr4 n LEU 112 N -4.36 0.45 -2.65 1.61 4.77 -0.98 -4.77 117.00 111.07 3hr4 n LEU 112 Ca 0.03 -0.01 -0.14 0.00 -0.03 0.00 0.00 56.01 55.86 3hr4 n LEU 112 Cb 0.16 -0.15 0.06 0.00 -2.33 0.00 0.00 43.42 41.16 3hr4 n LEU 112 CO 0.38 0.08 0.12 0.61 -1.33 0.00 0.00 177.39 177.25 3hr4 n GLY 113 N 1.24 -0.09 0.11 -0.72 0.00 0.10 -4.94 105.19 100.88 3hr4 n GLY 113 Ca 0.16 -0.06 0.11 0.00 0.00 0.00 0.00 46.02 46.23 3hr4 n GLY 113 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 3hr4 n GLU 114 N -3.37 0.29 -2.47 1.61 4.07 -0.76 -5.01 120.64 115.00 3hr4 n GLU 114 Ca -0.10 -0.23 -0.02 0.00 -0.06 0.00 0.00 57.16 56.76 3hr4 n GLU 114 Cb 0.58 -1.50 -0.02 0.00 -0.06 0.00 0.00 31.44 30.45 3hr4 n GLU 114 CO 0.00 0.00 0.00 1.63 -0.06 0.00 0.00 177.13 178.70 3hr4 n LYS 115 N -1.16 -3.95 -2.37 5.31 4.76 -1.26 -5.01 118.16 114.48 3hr4 n LYS 115 Ca 0.06 2.93 -0.24 0.00 -2.87 0.00 0.00 58.31 58.19 3hr4 n LYS 115 Cb 0.36 -3.90 0.08 0.00 -1.84 0.00 0.00 35.03 29.73 3hr4 n LYS 115 CO 0.00 0.00 0.00 -0.48 -1.37 0.00 0.00 177.40 175.55 3hr4 s LEU 116 N -0.48 2.95 -0.27 -0.35 -0.00 -1.26 -5.05 118.68 114.22 3hr4 s LEU 116 Ca -0.10 0.12 -0.08 0.00 -0.00 0.00 0.00 54.13 54.07 3hr4 s LEU 116 Cb 0.01 -2.69 0.12 0.00 -0.00 0.00 0.00 46.19 43.63 3hr4 s LEU 116 CO 0.26 -1.67 0.57 -0.89 -0.00 0.00 0.00 176.35 174.63 3hr4 s THR 117 N -3.17 -0.89 0.36 5.48 2.01 -1.26 -5.03 115.64 113.13 3hr4 s THR 117 Ca 0.62 0.05 0.23 0.00 0.31 0.00 0.00 61.69 62.90 3hr4 s THR 117 Cb -0.09 -0.90 0.37 0.00 0.01 0.00 0.00 72.50 71.90 3hr4 s THR 117 CO 0.44 0.02 1.40 0.47 -0.69 0.00 0.00 174.62 176.26 3hr4 n ASP 118 N 5.43 0.26 0.38 3.53 10.43 -1.26 0.12 116.55 135.43 3hr4 n ASP 118 Ca -0.10 1.37 -0.17 0.00 2.57 0.00 0.00 54.79 58.46 3hr4 n ASP 118 Cb 0.49 -0.67 -0.08 0.00 1.84 0.00 0.00 41.12 42.70 3hr4 n ASP 118 CO 0.00 0.00 0.00 -0.08 -1.07 0.00 0.00 177.20 176.05 3hr4 h GLU 119 N 0.00 -0.92 -0.49 -1.24 4.57 -2.00 -1.81 114.58 112.69 3hr4 h GLU 119 Ca 0.77 0.06 0.09 0.00 -1.18 0.00 0.00 59.36 59.10 3hr4 h GLU 119 Cb 2.23 0.21 -0.10 0.00 -0.16 0.00 0.00 28.75 30.93 3hr4 h GLU 119 CO -0.57 -0.59 -0.34 1.49 -1.18 0.00 0.00 179.01 177.82 3hr4 h GLU 120 N -1.10 -0.21 -0.23 1.92 4.81 0.55 -0.23 114.58 120.09 3hr4 h GLU 120 Ca -0.10 0.01 0.06 0.00 -0.13 0.00 0.00 59.36 59.21 3hr4 h GLU 120 Cb 0.76 0.05 -0.01 0.00 0.63 0.00 0.00 28.75 30.18 3hr4 h GLU 120 CO 0.16 -0.14 0.16 0.28 -0.73 0.00 0.00 179.01 178.74 3hr4 h VAL 121 N -0.22 0.89 0.06 0.32 2.07 -0.98 -2.71 116.25 115.69 3hr4 h VAL 121 Ca 0.19 -0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.71 3hr4 h VAL 121 Cb 0.55 0.88 0.00 0.00 -1.52 0.00 0.00 31.29 31.20 3hr4 h VAL 121 CO -0.61 0.00 -0.03 0.44 0.02 0.00 0.00 177.57 177.39 3hr4 h ASP 122 N 0.01 -0.07 -0.10 0.57 3.32 -0.14 -2.66 116.42 117.34 3hr4 h ASP 122 Ca 0.11 -0.30 0.00 0.00 0.02 0.00 0.00 57.03 56.86 3hr4 h ASP 122 Cb 0.42 0.02 -0.00 0.00 0.22 0.00 0.00 39.33 39.98 3hr4 h ASP 122 CO -0.00 0.27 0.07 -0.33 -1.72 0.00 0.00 179.24 177.52 3hr4 h GLU 123 N -0.42 0.13 0.07 3.56 5.08 -1.19 0.19 114.58 122.00 3hr4 h GLU 123 Ca -0.01 -0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.34 3hr4 h GLU 123 Cb 0.37 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.59 3hr4 h GLU 123 CO 0.01 0.09 -0.03 0.52 -1.00 0.00 0.00 179.01 178.60 3hr4 h MET 124 N 0.14 -0.09 0.26 2.33 2.86 -1.38 -2.07 114.93 116.97 3hr4 h MET 124 Ca 0.04 0.01 -0.01 0.00 -2.06 0.00 0.00 59.70 57.67 3hr4 h MET 124 Cb -0.01 0.02 0.00 0.00 0.06 0.00 0.00 31.60 31.67 3hr4 h MET 124 CO -0.01 0.25 -0.13 0.82 1.06 0.00 0.00 176.91 178.90 3hr4 h ILE 125 N -0.44 0.78 0.00 -1.22 2.04 -1.08 -2.05 117.51 115.54 3hr4 h ILE 125 Ca -0.01 -0.29 0.00 0.00 1.00 0.00 0.00 64.86 65.56 3hr4 h ILE 125 Cb 0.38 0.95 0.00 0.00 -0.74 0.00 0.00 36.82 37.41 3hr4 h ILE 125 CO 0.02 0.06 0.05 -1.14 0.00 0.00 0.00 178.15 177.14 3hr4 n ARG 126 N -5.18 0.00 0.00 2.37 0.63 0.62 0.99 116.66 116.09 3hr4 n ARG 126 Ca -0.10 0.41 0.13 0.00 -0.92 0.00 0.00 57.85 57.38 3hr4 n ARG 126 Cb 0.21 -1.55 0.44 0.00 0.45 0.00 0.00 32.46 32.00 3hr4 n ARG 126 CO 0.00 0.00 0.00 -1.91 -2.51 0.00 0.00 177.63 173.21 3hr4 n GLU 127 N -1.41 0.37 0.00 -0.14 2.13 -0.77 -4.34 120.64 116.48 3hr4 n GLU 127 Ca 0.00 -0.17 0.00 0.00 0.66 0.00 0.00 57.16 57.65 3hr4 n GLU 127 Cb 0.05 -1.50 0.00 0.00 0.27 0.00 0.00 31.44 30.27 3hr4 n GLU 127 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3hr4 n ALA 128 N -1.17 0.30 -0.21 4.31 0.00 0.28 -4.98 120.51 119.04 3hr4 n ALA 128 Ca 0.10 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.45 3hr4 n ALA 128 Cb 0.32 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.76 3hr4 n ALA 128 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 3hr4 n ASP 129 N -0.16 1.18 -0.38 0.00 4.64 0.16 -4.72 116.55 117.27 3hr4 n ASP 129 Ca 0.00 -2.11 0.37 0.00 -1.38 0.00 0.00 54.79 51.67 3hr4 n ASP 129 Cb 0.00 -0.64 0.74 0.00 -1.04 0.00 0.00 41.12 40.18 3hr4 n ASP 129 CO 0.00 0.00 0.00 0.40 -0.82 0.00 0.00 177.20 176.78 3hr4 h ILE 130 N 3.95 0.34 -0.40 5.18 2.04 -1.89 -1.81 117.51 124.93 3hr4 h ILE 130 Ca 0.13 -0.01 0.00 0.00 1.00 0.00 0.00 64.86 65.98 3hr4 h ILE 130 Cb 0.09 0.31 0.00 0.00 -0.74 0.00 0.00 36.82 36.49 3hr4 h ILE 130 CO 1.18 0.01 0.00 -0.90 0.00 0.00 0.00 178.15 178.44 3hr4 n ASP 131 N -4.19 4.47 -0.27 1.72 5.75 -1.26 -5.00 116.55 117.77 3hr4 n ASP 131 Ca 0.29 -2.87 -0.03 0.00 -0.01 0.00 0.00 54.79 52.16 3hr4 n ASP 131 Cb 1.35 -0.57 -0.01 0.00 -1.03 0.00 0.00 41.12 40.85 3hr4 n ASP 131 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3hr4 n GLY 132 N 0.05 0.34 0.77 6.12 0.00 -0.68 -4.87 105.19 106.93 3hr4 n GLY 132 Ca 0.23 -0.01 0.03 0.00 0.00 0.00 0.00 46.02 46.28 3hr4 n GLY 132 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3hr4 n ASP 133 N -1.02 2.14 0.00 1.61 3.85 -1.26 -4.88 116.55 116.99 3hr4 n ASP 133 Ca -0.03 -2.18 0.00 0.00 -0.71 0.00 0.00 54.79 51.86 3hr4 n ASP 133 Cb 0.52 -0.39 0.00 0.00 -1.35 0.00 0.00 41.12 39.90 3hr4 n ASP 133 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 3hr4 n GLY 134 N 0.55 0.38 3.31 6.12 0.00 -1.26 -4.97 105.19 109.32 3hr4 n GLY 134 Ca 0.10 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.95 3hr4 n GLY 134 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3hr4 s GLN 135 N -0.73 1.48 -0.29 1.61 -0.21 -1.26 -4.50 119.66 115.76 3hr4 s GLN 135 Ca 0.00 -1.82 -0.01 0.00 0.02 0.00 0.00 55.36 53.55 3hr4 s GLN 135 Cb 0.00 -0.11 0.05 0.00 1.00 0.00 0.00 33.01 33.95 3hr4 s GLN 135 CO 0.00 -0.39 -0.02 0.08 -2.12 0.00 0.00 175.29 172.84 3hr4 s VAL 136 N -3.73 2.88 0.79 1.09 1.01 -0.87 -4.61 120.40 116.95 3hr4 s VAL 136 Ca 0.37 -1.36 -0.09 0.00 0.00 0.00 0.00 61.98 60.90 3hr4 s VAL 136 Cb 0.06 -2.63 0.10 0.00 0.00 0.00 0.00 36.38 33.92 3hr4 s VAL 136 CO 0.15 -0.05 1.12 0.54 0.00 0.00 0.00 175.10 176.86 3hr4 s ASN 137 N 1.25 4.31 0.24 3.32 6.03 -1.26 -1.36 114.94 127.46 3hr4 s ASN 137 Ca -0.05 0.40 -0.06 0.00 -1.03 0.00 0.00 52.86 52.12 3hr4 s ASN 137 Cb -0.19 -0.85 0.30 0.00 -3.03 0.00 0.00 41.25 37.48 3hr4 s ASN 137 CO -0.02 -1.96 1.86 0.22 -2.03 0.00 0.00 177.10 175.17 3hr4 h TYR 138 N -0.94 0.98 0.44 1.54 3.20 -1.99 -0.58 116.97 119.62 3hr4 h TYR 138 Ca -0.44 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 61.44 3hr4 h TYR 138 Cb 1.30 -0.32 0.00 0.00 1.54 0.00 0.00 36.73 39.25 3hr4 h TYR 138 CO -0.06 0.52 -0.21 1.49 -1.64 0.00 0.00 178.16 178.25 3hr4 h GLU 139 N 0.98 -0.57 -0.34 1.82 4.81 -1.94 -1.09 114.58 118.26 3hr4 h GLU 139 Ca 0.36 0.04 0.05 0.00 -0.13 0.00 0.00 59.36 59.68 3hr4 h GLU 139 Cb 0.12 0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.61 3hr4 h GLU 139 CO -0.16 -0.36 0.23 0.93 -0.73 0.00 0.00 179.01 178.93 3hr4 h GLU 140 N -0.62 0.24 -0.14 1.92 5.08 -1.83 -1.89 114.58 117.35 3hr4 h GLU 140 Ca -0.06 -0.01 -0.13 0.00 -1.00 0.00 0.00 59.36 58.15 3hr4 h GLU 140 Cb 0.47 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.65 3hr4 h GLU 140 CO 0.10 0.16 -0.49 0.35 -1.00 0.00 0.00 179.01 178.13 3hr4 h PHE 141 N 0.25 0.44 -0.52 4.33 3.04 -0.59 -2.93 116.94 120.95 3hr4 h PHE 141 Ca 0.15 -0.14 -0.11 0.00 3.98 0.00 0.00 57.97 61.85 3hr4 h PHE 141 Cb 0.28 -0.09 -0.02 0.00 2.56 0.00 0.00 35.95 38.68 3hr4 h PHE 141 CO -0.00 0.78 -0.10 0.28 -2.02 0.00 0.00 178.31 177.25 3hr4 h VAL 142 N 0.29 1.27 -0.36 1.41 2.07 -0.37 -2.66 116.25 117.90 3hr4 h VAL 142 Ca 0.01 -1.24 -0.02 0.00 0.82 0.00 0.00 66.70 66.28 3hr4 h VAL 142 Cb 0.96 0.97 -0.02 0.00 -1.52 0.00 0.00 31.29 31.69 3hr4 h VAL 142 CO 0.08 0.43 0.13 1.56 0.02 0.00 0.00 177.57 179.79 3hr4 h GLN 143 N 0.86 0.54 -0.77 1.57 7.50 -1.48 -2.32 115.11 121.02 3hr4 h GLN 143 Ca 0.14 -0.11 0.18 0.00 0.50 0.00 0.00 58.65 59.36 3hr4 h GLN 143 Cb 0.65 -0.08 -0.13 0.00 0.05 0.00 0.00 27.48 27.96 3hr4 h GLN 143 CO 0.04 0.54 0.06 1.98 -1.50 0.00 0.00 178.83 179.96 3hr4 h MET 144 N 0.42 0.13 -0.49 1.46 4.05 -1.34 -0.61 114.93 118.56 3hr4 h MET 144 Ca 0.12 -0.01 -0.08 0.00 -0.28 0.00 0.00 59.70 59.45 3hr4 h MET 144 Cb 0.22 -0.03 -0.02 0.00 -0.80 0.00 0.00 31.60 30.96 3hr4 h MET 144 CO -0.01 0.09 -0.01 0.52 0.23 0.00 0.00 176.91 177.73 3hr4 h MET 145 N 0.14 0.83 -0.59 0.39 2.86 -1.11 -3.29 114.93 114.15 3hr4 h MET 145 Ca 0.43 -0.23 -0.38 0.00 -2.06 0.00 0.00 59.70 57.46 3hr4 h MET 145 Cb 0.77 -0.09 -0.24 0.00 0.06 0.00 0.00 31.60 32.10 3hr4 h MET 145 CO -0.64 0.84 -0.12 0.25 1.06 0.00 0.00 176.91 178.30 3hr4 n THR 146 N -4.21 2.75 0.98 2.22 -2.24 -0.33 -5.12 114.28 108.34 3hr4 n THR 146 Ca 0.02 -3.20 0.08 0.00 -2.27 0.00 0.00 64.05 58.68 3hr4 n THR 146 Cb 0.31 -0.70 0.47 0.00 -2.10 0.00 0.00 70.33 68.31 3hr4 n THR 146 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50