#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 4.23 0.71 1.69 2.34 -1.26 -5.06 118.68 121.33 3hr4 s LEU 4 Ca 0.00 1.11 -0.04 0.00 0.06 0.00 0.00 54.13 55.25 3hr4 s LEU 4 Cb 0.00 -3.10 0.09 0.00 -0.56 0.00 0.00 46.19 42.63 3hr4 s LEU 4 CO 0.00 -0.25 1.00 0.42 -1.06 0.00 0.00 176.35 176.45 3hr4 s THR 5 N 1.52 2.28 0.10 5.48 -4.23 -1.26 -4.92 115.64 114.61 3hr4 s THR 5 Ca 0.36 -0.42 -0.21 0.00 -1.18 0.00 0.00 61.69 60.24 3hr4 s THR 5 Cb -0.17 -2.86 -0.10 0.00 1.34 0.00 0.00 72.50 70.71 3hr4 s THR 5 CO 0.14 0.00 1.68 -0.08 -0.54 0.00 0.00 174.62 175.83 3hr4 h GLU 6 N -0.56 0.20 -0.71 3.99 4.81 -1.99 -1.80 114.58 118.53 3hr4 h GLU 6 Ca -0.41 -0.03 0.13 0.00 -0.13 0.00 0.00 59.36 58.92 3hr4 h GLU 6 Cb 1.29 -0.04 -0.09 0.00 0.63 0.00 0.00 28.75 30.54 3hr4 h GLU 6 CO 0.50 0.23 0.25 1.49 -0.73 0.00 0.00 179.01 180.75 3hr4 h GLU 7 N 0.13 0.39 -0.40 1.92 4.57 -1.99 0.54 114.58 119.74 3hr4 h GLU 7 Ca 0.05 -0.02 -0.10 0.00 -1.18 0.00 0.00 59.36 58.11 3hr4 h GLU 7 Cb 0.08 -0.09 -0.01 0.00 -0.16 0.00 0.00 28.75 28.57 3hr4 h GLU 7 CO -0.01 0.26 -0.12 1.96 -1.18 0.00 0.00 179.01 179.92 3hr4 h GLN 8 N 0.40 0.79 -0.07 1.92 4.20 -1.88 -1.49 115.11 118.97 3hr4 h GLN 8 Ca 0.38 -0.31 -0.01 0.00 0.06 0.00 0.00 58.65 58.77 3hr4 h GLN 8 Cb 0.56 -0.04 -0.00 0.00 0.30 0.00 0.00 27.48 28.30 3hr4 h GLN 8 CO -0.39 0.93 0.01 0.82 -0.67 0.00 0.00 178.83 179.52 3hr4 h ILE 9 N 0.60 1.05 -0.04 2.54 2.04 -0.41 -1.19 117.51 122.10 3hr4 h ILE 9 Ca 0.10 -0.17 -0.01 0.00 1.00 0.00 0.00 64.86 65.77 3hr4 h ILE 9 Cb 0.66 0.99 -0.00 0.00 -0.74 0.00 0.00 36.82 37.72 3hr4 h ILE 9 CO 0.04 0.06 -0.03 0.00 0.00 0.00 0.00 178.15 178.22 3hr4 h ALA 10 N 1.91 0.06 -0.59 1.87 0.00 -0.33 -1.49 119.26 120.69 3hr4 h ALA 10 Ca 0.03 -0.25 0.08 0.00 0.00 0.00 0.00 54.91 54.77 3hr4 h ALA 10 Cb 0.06 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.81 3hr4 h ALA 10 CO 0.00 -0.18 0.39 0.93 0.00 0.00 0.00 179.25 180.39 3hr4 h GLU 11 N -0.34 0.45 -0.15 0.00 5.08 -0.61 -0.51 114.58 118.50 3hr4 h GLU 11 Ca 0.01 -0.03 -0.18 0.00 -1.00 0.00 0.00 59.36 58.16 3hr4 h GLU 11 Cb 0.50 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.64 3hr4 h GLU 11 CO 0.01 0.30 -0.63 0.74 -1.00 0.00 0.00 179.01 178.43 3hr4 h PHE 12 N 0.47 0.71 0.08 4.33 0.04 -1.03 -0.34 116.94 121.19 3hr4 h PHE 12 Ca 0.26 -0.28 -0.00 0.00 2.80 0.00 0.00 57.97 60.75 3hr4 h PHE 12 Cb 0.43 -0.12 0.00 0.00 2.20 0.00 0.00 35.95 38.46 3hr4 h PHE 12 CO -0.00 1.03 -0.04 -0.22 -0.60 0.00 0.00 178.31 178.48 3hr4 h LYS 13 N 0.40 -0.10 -0.88 1.51 1.63 -0.06 0.40 116.57 119.47 3hr4 h LYS 13 Ca -0.01 0.01 -0.02 0.00 -0.85 0.00 0.00 60.65 59.78 3hr4 h LYS 13 Cb 1.20 0.02 -0.04 0.00 -0.60 0.00 0.00 32.23 32.81 3hr4 h LYS 13 CO 0.12 0.05 0.48 0.93 -3.45 0.00 0.00 179.45 177.58 3hr4 h GLU 14 N -0.23 1.22 -0.36 1.90 5.08 -1.24 -0.71 114.58 120.24 3hr4 h GLU 14 Ca -0.01 -0.14 0.05 0.00 -1.00 0.00 0.00 59.36 58.25 3hr4 h GLU 14 Cb 0.19 -0.24 -0.04 0.00 0.50 0.00 0.00 28.75 29.16 3hr4 h GLU 14 CO 0.02 0.89 0.11 0.00 -1.00 0.00 0.00 179.01 179.03 3hr4 h ALA 15 N 1.30 0.40 0.17 3.43 0.00 -0.58 -2.89 119.26 121.09 3hr4 h ALA 15 Ca 0.31 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.27 3hr4 h ALA 15 Cb 0.03 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 3hr4 h ALA 15 CO -0.05 -0.29 -0.38 0.35 0.00 0.00 0.00 179.25 178.88 3hr4 h PHE 16 N 0.25 -1.08 -0.04 0.00 3.57 0.12 -2.12 116.94 117.64 3hr4 h PHE 16 Ca 0.16 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.70 3hr4 h PHE 16 Cb 0.16 0.45 -0.00 0.00 2.79 0.00 0.00 35.95 39.34 3hr4 h PHE 16 CO -0.16 -0.45 0.57 0.66 -2.23 0.00 0.00 178.31 176.70 3hr4 h SER 17 N -0.60 0.00 -0.27 0.41 4.64 -1.11 0.66 113.55 117.28 3hr4 h SER 17 Ca -0.02 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 61.25 3hr4 h SER 17 Cb 0.57 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.64 3hr4 h SER 17 CO -0.16 0.00 0.01 -0.07 -0.87 0.00 0.00 176.83 175.74 3hr4 h LEU 18 N 0.00 0.54 0.15 5.97 3.38 -1.19 -2.83 115.31 121.33 3hr4 h LEU 18 Ca 0.02 -0.10 -0.24 0.00 0.09 0.00 0.00 57.88 57.65 3hr4 h LEU 18 Cb 1.15 -0.14 0.02 0.00 0.09 0.00 0.00 40.66 41.78 3hr4 h LEU 18 CO -0.00 0.61 -1.11 -0.26 0.09 0.00 0.00 178.44 177.77 3hr4 h PHE 19 N 0.56 0.57 -1.15 1.13 -1.00 0.22 -3.40 116.94 113.86 3hr4 h PHE 19 Ca 0.12 -0.42 -0.65 0.00 2.81 0.00 0.00 57.97 59.83 3hr4 h PHE 19 Cb 0.34 -0.02 -0.10 0.00 3.61 0.00 0.00 35.95 39.77 3hr4 h PHE 19 CO 0.01 1.43 1.77 0.34 -1.61 0.00 0.00 178.31 180.25 3hr4 s ASP 20 N -7.08 6.70 0.00 2.17 2.15 -1.00 -4.77 116.67 114.84 3hr4 s ASP 20 Ca -0.15 -2.05 -0.25 0.00 0.43 0.00 0.00 52.55 50.53 3hr4 s ASP 20 Cb 0.02 -2.55 -0.18 0.00 -0.30 0.00 0.00 42.92 39.91 3hr4 s ASP 20 CO 0.83 -1.27 1.33 0.11 -0.17 0.00 0.00 175.17 175.99 3hr4 h LYS 21 N 8.55 -0.11 0.00 4.34 1.57 -1.79 -2.93 116.57 126.20 3hr4 h LYS 21 Ca 0.32 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 59.11 3hr4 h LYS 21 Cb 0.94 0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.27 3hr4 h LYS 21 CO 1.41 0.26 0.11 0.38 -0.57 0.00 0.00 179.45 181.04 3hr4 h ASP 22 N -0.49 0.00 0.00 0.86 3.04 -1.92 -3.44 116.42 114.47 3hr4 h ASP 22 Ca -0.01 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.78 3hr4 h ASP 22 Cb 0.41 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 38.70 3hr4 h ASP 22 CO 0.02 0.00 0.00 0.61 -2.04 0.00 0.00 179.24 177.83 3hr4 n GLY 23 N -1.24 0.28 0.25 7.15 0.00 -1.11 -4.86 105.19 105.66 3hr4 n GLY 23 Ca -0.02 0.00 0.17 0.00 0.00 0.00 0.00 46.02 46.17 3hr4 n GLY 23 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 3hr4 h ASP 24 N 0.00 0.00 0.00 1.61 -0.00 -1.86 -3.46 116.42 112.70 3hr4 h ASP 24 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.03 57.03 3hr4 h ASP 24 Cb 0.43 0.00 0.00 0.00 -0.00 0.00 0.00 39.33 39.76 3hr4 h ASP 24 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 179.24 179.85 3hr4 n GLY 25 N -0.21 2.10 3.62 7.15 0.00 -1.26 -5.10 105.19 111.50 3hr4 n GLY 25 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.22 1.97 -0.63 2.61 -4.23 -1.26 -4.10 115.64 107.79 3hr4 s THR 26 Ca 0.00 -2.00 0.05 0.00 -1.18 0.00 0.00 61.69 58.56 3hr4 s THR 26 Cb 0.00 -2.97 0.15 0.00 1.34 0.00 0.00 72.50 71.02 3hr4 s THR 26 CO 0.00 0.00 0.40 -0.63 -0.54 0.00 0.00 174.62 173.85 3hr4 s ILE 27 N -2.72 2.70 0.65 2.99 1.01 -0.63 -4.63 121.20 120.57 3hr4 s ILE 27 Ca 0.34 -3.87 -0.18 0.00 0.00 0.00 0.00 60.65 56.94 3hr4 s ILE 27 Cb 0.10 -2.81 -0.03 0.00 0.01 0.00 0.00 42.46 39.73 3hr4 s ILE 27 CO 0.18 -0.94 1.02 0.35 0.00 0.00 0.00 174.94 175.55 3hr4 n THR 28 N 2.42 3.78 -0.35 2.92 -2.24 -1.26 -4.10 114.28 115.46 3hr4 n THR 28 Ca 0.15 -0.47 0.23 0.00 -2.27 0.00 0.00 64.05 61.68 3hr4 n THR 28 Cb 0.34 -1.20 0.47 0.00 -2.10 0.00 0.00 70.33 67.85 3hr4 n THR 28 CO 0.00 0.00 0.00 0.71 -0.57 0.00 0.00 175.07 175.21 3hr4 h THR 29 N 0.27 0.43 -0.20 4.28 1.35 -1.95 0.12 112.91 117.21 3hr4 h THR 29 Ca -0.49 -0.14 0.02 0.00 -0.55 0.00 0.00 66.41 65.25 3hr4 h THR 29 Cb 1.35 -0.02 -0.02 0.00 -1.73 0.00 0.00 68.15 67.73 3hr4 h THR 29 CO 0.50 0.08 0.07 0.50 -0.25 0.00 0.00 175.52 176.41 3hr4 h LYS 30 N 0.41 0.16 0.00 4.72 3.64 -1.99 0.46 116.57 123.97 3hr4 h LYS 30 Ca 0.67 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 60.04 3hr4 h LYS 30 Cb 1.56 -0.04 -0.00 0.00 -0.41 0.00 0.00 32.23 33.34 3hr4 h LYS 30 CO -0.46 0.10 -0.04 0.93 -2.27 0.00 0.00 179.45 177.71 3hr4 h GLU 31 N 0.16 0.00 0.22 1.90 5.08 -1.09 0.48 114.58 121.32 3hr4 h GLU 31 Ca 0.09 0.00 -0.32 0.00 -1.00 0.00 0.00 59.36 58.12 3hr4 h GLU 31 Cb 0.06 0.00 0.03 0.00 0.50 0.00 0.00 28.75 29.34 3hr4 h GLU 31 CO -0.09 0.04 -1.45 1.25 -1.00 0.00 0.00 179.01 177.76 3hr4 h LEU 32 N 0.00 0.73 -0.08 1.33 5.85 -0.68 -3.05 115.31 119.40 3hr4 h LEU 32 Ca -0.00 -0.80 -0.09 0.00 0.84 0.00 0.00 57.88 57.83 3hr4 h LEU 32 Cb 0.11 -0.24 0.00 0.00 0.37 0.00 0.00 40.66 40.91 3hr4 h LEU 32 CO 0.01 1.63 -0.31 1.23 -0.34 0.00 0.00 178.44 180.65 3hr4 h GLY 33 N 0.58 0.40 1.61 3.75 0.00 -0.15 -0.28 103.07 108.98 3hr4 h GLY 33 Ca -0.24 -0.53 0.01 0.00 0.00 0.00 0.00 47.33 46.58 3hr4 h GLY 33 CO 0.25 0.47 0.18 -0.84 0.00 0.00 0.00 176.54 176.60 3hr4 h THR 34 N -0.11 0.12 0.00 4.70 2.02 -0.19 -0.54 112.91 118.92 3hr4 h THR 34 Ca -0.01 0.00 -0.21 0.00 0.77 0.00 0.00 66.41 66.95 3hr4 h THR 34 Cb 0.95 0.83 -0.03 0.00 -1.74 0.00 0.00 68.15 68.16 3hr4 h THR 34 CO 0.07 0.00 -1.58 0.52 0.37 0.00 0.00 175.52 174.90 3hr4 n VAL 35 N -3.20 1.51 0.10 3.16 0.31 -1.14 -4.06 118.33 115.01 3hr4 n VAL 35 Ca -0.01 -0.08 0.16 0.00 -0.01 0.00 0.00 64.34 64.40 3hr4 n VAL 35 Cb 0.25 -2.13 0.68 0.00 -0.91 0.00 0.00 33.84 31.73 3hr4 n VAL 35 CO 0.00 0.00 0.00 0.24 -1.32 0.00 0.00 176.83 175.75 3hr4 h MET 36 N -1.00 0.00 0.00 5.55 2.86 -0.92 0.56 114.93 121.98 3hr4 h MET 36 Ca -0.32 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.32 3hr4 h MET 36 Cb 1.22 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.88 3hr4 h MET 36 CO -0.20 0.00 0.00 0.54 1.06 0.00 0.00 176.91 178.31 3hr4 n ARG 37 N -4.40 0.06 -0.23 1.72 1.74 -0.22 -1.58 116.66 113.75 3hr4 n ARG 37 Ca 0.05 0.14 0.08 0.00 -0.77 0.00 0.00 57.85 57.35 3hr4 n ARG 37 Cb 0.41 -1.59 0.22 0.00 -1.02 0.00 0.00 32.46 30.49 3hr4 n ARG 37 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 3hr4 n SER 38 N -1.70 2.53 -0.01 0.55 7.64 0.20 -3.67 113.62 119.16 3hr4 n SER 38 Ca 0.05 -1.98 0.00 0.00 1.01 0.00 0.00 58.87 57.96 3hr4 n SER 38 Cb 0.30 -0.30 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 3hr4 n SER 38 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 3hr4 n LEU 39 N 0.88 1.54 0.00 -3.43 4.77 -0.62 -4.89 117.00 115.26 3hr4 n LEU 39 Ca 0.16 -1.58 0.00 0.00 -0.03 0.00 0.00 56.01 54.57 3hr4 n LEU 39 Cb 0.41 -0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.48 3hr4 n LEU 39 CO 0.11 0.39 0.00 0.61 -1.33 0.00 0.00 177.39 177.17 3hr4 n GLY 40 N -0.41 2.93 3.67 -0.72 0.00 -1.23 -4.98 105.19 104.45 3hr4 n GLY 40 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.19 4.23 -0.69 1.61 -0.21 -1.12 -4.95 119.66 118.35 3hr4 s GLN 41 Ca 0.00 1.93 0.03 0.00 0.02 0.00 0.00 55.36 57.34 3hr4 s GLN 41 Cb 0.00 -3.77 0.34 0.00 1.00 0.00 0.00 33.01 30.58 3hr4 s GLN 41 CO 0.00 -0.70 1.19 0.27 -2.12 0.00 0.00 175.29 173.93 3hr4 n ASN 42 N 6.36 5.26 -4.77 5.90 2.04 -1.26 -3.47 115.26 125.31 3hr4 n ASN 42 Ca 0.15 -3.69 -0.38 0.00 -0.44 0.00 0.00 54.58 50.21 3hr4 n ASN 42 Cb 0.44 -0.71 -0.05 0.00 -2.53 0.00 0.00 39.78 36.93 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 -3.70 4.42 1.39 -0.53 0.04 -1.26 -5.04 135.00 130.32 3hr4 s PRO 43 Ca 0.47 1.55 -0.23 0.00 0.04 0.00 0.00 61.00 62.83 3hr4 s PRO 43 Cb 0.27 -2.81 0.36 0.00 0.04 0.00 0.00 34.50 32.35 3hr4 s PRO 43 CO -0.15 0.08 0.90 0.25 0.04 0.00 0.00 177.00 178.12 3hr4 n THR 44 N 0.49 0.00 -0.09 1.26 -2.24 -1.26 -4.69 114.28 107.75 3hr4 n THR 44 Ca 0.02 -0.10 -0.10 0.00 -2.27 0.00 0.00 64.05 61.59 3hr4 n THR 44 Cb 0.48 -1.02 -0.03 0.00 -2.10 0.00 0.00 70.33 67.65 3hr4 n THR 44 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 3hr4 h GLU 45 N 0.00 0.44 -0.40 -0.78 4.39 -1.99 -1.83 114.58 114.41 3hr4 h GLU 45 Ca -0.39 -0.11 -0.12 0.00 0.34 0.00 0.00 59.36 59.09 3hr4 h GLU 45 Cb 1.29 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 29.86 3hr4 h GLU 45 CO 0.24 0.53 -0.23 0.00 -1.16 0.00 0.00 179.01 178.39 3hr4 h ALA 46 N 0.90 0.84 -0.45 3.43 0.00 -1.97 -0.96 119.26 121.06 3hr4 h ALA 46 Ca 0.09 -0.38 0.01 0.00 0.00 0.00 0.00 54.91 54.63 3hr4 h ALA 46 Cb 0.28 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.89 3hr4 h ALA 46 CO 0.00 0.64 0.28 0.93 0.00 0.00 0.00 179.25 181.10 3hr4 h GLU 47 N 0.70 0.55 0.53 0.00 5.08 -1.86 1.66 114.58 121.23 3hr4 h GLU 47 Ca 0.09 -0.03 -0.03 0.00 -1.00 0.00 0.00 59.36 58.40 3hr4 h GLU 47 Cb 0.75 -0.12 0.01 0.00 0.50 0.00 0.00 28.75 29.88 3hr4 h GLU 47 CO 0.06 0.36 -0.25 -0.07 -1.00 0.00 0.00 179.01 178.11 3hr4 h LEU 48 N 0.56 -0.60 -1.99 1.33 3.38 -1.19 0.16 115.31 116.96 3hr4 h LEU 48 Ca 0.17 -0.01 0.18 0.00 0.09 0.00 0.00 57.88 58.31 3hr4 h LEU 48 Cb -0.02 0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.86 3hr4 h LEU 48 CO -0.06 -0.38 0.48 -0.61 0.09 0.00 0.00 178.44 177.96 3hr4 h GLN 49 N -0.77 0.00 0.00 1.13 5.75 -0.59 0.56 115.11 121.19 3hr4 h GLN 49 Ca -0.07 0.00 -0.14 0.00 -0.15 0.00 0.00 58.65 58.28 3hr4 h GLN 49 Cb 0.57 0.00 -0.02 0.00 1.07 0.00 0.00 27.48 29.10 3hr4 h GLN 49 CO 0.12 0.00 -0.69 -0.44 -2.65 0.00 0.00 178.83 175.17 3hr4 h ASP 50 N 0.00 0.00 -0.03 -0.69 3.32 0.34 -3.09 116.42 116.26 3hr4 h ASP 50 Ca 0.29 0.00 -0.14 0.00 0.02 0.00 0.00 57.03 57.20 3hr4 h ASP 50 Cb 1.24 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.80 3hr4 h ASP 50 CO -0.00 0.69 -0.51 0.24 -1.72 0.00 0.00 179.24 177.93 3hr4 h MET 51 N 0.00 0.40 0.18 3.56 2.86 0.21 -3.15 114.93 118.99 3hr4 h MET 51 Ca -0.01 -0.39 0.00 0.00 -2.06 0.00 0.00 59.70 57.24 3hr4 h MET 51 Cb 1.46 0.10 -0.03 0.00 0.06 0.00 0.00 31.60 33.19 3hr4 h MET 51 CO 0.09 1.05 -0.36 0.82 1.06 0.00 0.00 176.91 179.57 3hr4 h ILE 52 N -0.09 0.00 -1.42 -1.22 1.08 -1.26 -1.42 117.51 113.17 3hr4 h ILE 52 Ca -0.05 0.00 0.41 0.00 -0.39 0.00 0.00 64.86 64.83 3hr4 h ILE 52 Cb 1.20 0.00 -0.06 0.00 -3.07 0.00 0.00 36.82 34.90 3hr4 h ILE 52 CO 0.10 0.00 1.13 0.78 -0.69 0.00 0.00 178.15 179.48 3hr4 h ASN 53 N -0.58 0.00 -0.16 1.72 2.35 -1.63 0.21 115.58 117.47 3hr4 h ASN 53 Ca -0.02 0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 55.61 3hr4 h ASN 53 Cb 0.55 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.92 3hr4 h ASN 53 CO -0.14 0.00 -0.38 -0.33 -1.65 0.00 0.00 177.43 174.92 3hr4 h GLU 54 N 0.00 0.55 0.10 0.81 5.08 -1.21 -3.35 114.58 116.55 3hr4 h GLU 54 Ca 0.68 -0.37 -0.33 0.00 -1.00 0.00 0.00 59.36 58.33 3hr4 h GLU 54 Cb 2.94 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 32.22 3hr4 h GLU 54 CO -0.01 0.99 -1.81 0.28 -1.00 0.00 0.00 179.01 177.46 3hr4 h VAL 55 N 0.19 0.81 0.00 3.13 2.07 -0.53 -3.40 116.25 118.52 3hr4 h VAL 55 Ca -0.00 -2.54 -0.07 0.00 0.82 0.00 0.00 66.70 64.91 3hr4 h VAL 55 Cb 0.99 2.55 -0.00 0.00 -1.52 0.00 0.00 31.29 33.32 3hr4 h VAL 55 CO 0.08 0.78 1.04 -0.67 0.02 0.00 0.00 177.57 178.82 3hr4 n ASP 56 N -3.37 1.08 0.00 0.57 2.03 0.36 -4.75 116.55 112.47 3hr4 n ASP 56 Ca -0.24 -1.93 0.00 0.00 0.52 0.00 0.00 54.79 53.14 3hr4 n ASP 56 Cb 1.05 -0.49 0.00 0.00 -0.72 0.00 0.00 41.12 40.96 3hr4 n ASP 56 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3hr4 n ALA 57 N 4.13 0.00 0.00 -1.67 0.00 -1.26 0.11 120.51 121.82 3hr4 n ALA 57 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.54 3hr4 n ALA 57 Cb 0.07 0.22 0.00 0.00 0.00 0.00 0.00 19.45 19.74 3hr4 n ALA 57 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 3hr4 n ASP 58 N -2.01 0.00 -2.28 0.00 3.85 -1.26 -4.71 116.55 110.13 3hr4 n ASP 58 Ca 0.00 0.00 -0.17 0.00 -0.71 0.00 0.00 54.79 53.91 3hr4 n ASP 58 Cb 0.00 0.00 -0.02 0.00 -1.35 0.00 0.00 41.12 39.75 3hr4 n ASP 58 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 3hr4 n GLY 59 N -0.71 -0.17 0.31 6.12 0.00 0.29 -4.86 105.19 106.17 3hr4 n GLY 59 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.00 3hr4 n GLY 59 CO 0.00 0.00 0.00 -0.57 0.00 0.00 0.00 173.32 172.75 3hr4 h ASN 60 N 0.00 0.74 0.00 1.61 -0.73 -1.85 -3.46 115.58 111.89 3hr4 h ASN 60 Ca -0.39 -0.11 0.00 0.00 1.87 0.00 0.00 56.30 57.67 3hr4 h ASN 60 Cb 1.27 -0.19 0.00 0.00 0.27 0.00 0.00 38.32 39.67 3hr4 h ASN 60 CO 0.48 0.69 0.00 0.61 -0.37 0.00 0.00 177.43 178.84 3hr4 n GLY 61 N -0.98 1.75 0.76 1.57 0.00 -1.26 -5.09 105.19 101.94 3hr4 n GLY 61 Ca 0.04 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.02 3hr4 n GLY 61 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3hr4 n THR 62 N 0.00 0.00 -5.01 2.61 -2.24 -1.26 -4.80 114.28 103.58 3hr4 n THR 62 Ca 0.00 -0.54 -0.31 0.00 -2.27 0.00 0.00 64.05 60.93 3hr4 n THR 62 Cb 0.00 0.28 -0.17 0.00 -2.10 0.00 0.00 70.33 68.34 3hr4 n THR 62 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 3hr4 s ILE 63 N -2.35 1.93 0.24 2.28 1.01 -1.26 -4.55 121.20 118.50 3hr4 s ILE 63 Ca 0.09 -0.93 0.07 0.00 0.00 0.00 0.00 60.65 59.88 3hr4 s ILE 63 Cb 0.00 -1.68 -0.04 0.00 0.01 0.00 0.00 42.46 40.75 3hr4 s ILE 63 CO 0.06 0.53 0.16 1.51 0.00 0.00 0.00 174.94 177.20 3hr4 s ASP 64 N 0.49 5.38 0.45 3.58 1.47 -1.26 -1.60 116.67 125.18 3hr4 s ASP 64 Ca -0.16 -0.29 0.28 0.00 1.18 0.00 0.00 52.55 53.57 3hr4 s ASP 64 Cb -0.17 -1.33 1.35 0.00 -0.34 0.00 0.00 42.92 42.43 3hr4 s ASP 64 CO 0.06 -0.01 1.71 0.15 0.68 0.00 0.00 175.17 177.75 3hr4 h PHE 65 N 1.71 0.44 -0.36 2.11 3.57 -1.99 0.15 116.94 122.56 3hr4 h PHE 65 Ca -0.48 0.02 -0.05 0.00 3.53 0.00 0.00 57.97 60.99 3hr4 h PHE 65 Cb 1.23 -0.12 -0.01 0.00 2.79 0.00 0.00 35.95 39.84 3hr4 h PHE 65 CO 0.58 -0.06 0.04 -1.35 -2.23 0.00 0.00 178.31 175.29 3hr4 h PRO 66 N 0.18 0.62 -0.36 6.41 0.11 -1.95 0.26 132.00 137.26 3hr4 h PRO 66 Ca 0.70 -0.18 -0.11 0.00 0.11 0.00 0.00 66.00 66.53 3hr4 h PRO 66 Cb 2.21 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 33.24 3hr4 h PRO 66 CO -0.27 0.70 -0.21 0.93 -0.21 0.00 0.00 178.00 178.94 3hr4 h GLU 67 N 0.45 0.70 -0.34 1.05 5.08 -1.32 0.40 114.58 120.59 3hr4 h GLU 67 Ca 0.11 -0.27 -0.15 0.00 -1.00 0.00 0.00 59.36 58.05 3hr4 h GLU 67 Cb 0.40 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.60 3hr4 h GLU 67 CO 0.01 0.86 -0.35 0.35 -1.00 0.00 0.00 179.01 178.87 3hr4 h PHE 68 N 0.62 1.02 -0.20 4.33 3.57 -1.27 -3.06 116.94 121.94 3hr4 h PHE 68 Ca 0.09 -0.31 -0.19 0.00 3.53 0.00 0.00 57.97 61.10 3hr4 h PHE 68 Cb 0.69 -0.21 0.00 0.00 2.79 0.00 0.00 35.95 39.22 3hr4 h PHE 68 CO 0.03 1.11 -0.63 1.25 -2.23 0.00 0.00 178.31 177.84 3hr4 h LEU 69 N 0.64 0.80 -0.68 0.59 7.12 -0.23 -2.90 115.31 120.64 3hr4 h LEU 69 Ca 0.05 -0.47 0.12 0.00 0.13 0.00 0.00 57.88 57.72 3hr4 h LEU 69 Cb 0.94 -0.23 -0.09 0.00 -0.53 0.00 0.00 40.66 40.75 3hr4 h LEU 69 CO 0.09 1.23 0.24 0.74 -0.13 0.00 0.00 178.44 180.61 3hr4 h THR 70 N 0.52 0.68 0.00 1.05 2.02 -0.18 -2.82 112.91 114.18 3hr4 h THR 70 Ca -0.01 -0.14 0.00 0.00 0.77 0.00 0.00 66.41 67.03 3hr4 h THR 70 Cb 1.22 0.25 0.00 0.00 -1.74 0.00 0.00 68.15 67.88 3hr4 h THR 70 CO 0.13 0.07 0.00 0.80 0.37 0.00 0.00 175.52 176.89 3hr4 n MET 71 N -5.03 0.00 -0.12 6.66 0.00 -1.16 -3.76 117.12 113.71 3hr4 n MET 71 Ca 0.12 0.00 -0.03 0.00 -0.00 0.00 0.00 57.70 57.78 3hr4 n MET 71 Cb 0.36 -0.79 -0.03 0.00 0.00 0.00 0.00 33.22 32.75 3hr4 n MET 71 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 175.97 174.64 3hr4 n MET 72 N -0.45 -0.13 -0.31 2.12 2.81 -1.10 0.08 117.12 120.14 3hr4 n MET 72 Ca 0.00 0.75 0.29 0.00 -1.81 0.00 0.00 57.70 56.93 3hr4 n MET 72 Cb 0.00 -1.12 0.53 0.00 -0.71 0.00 0.00 33.22 31.92 3hr4 n MET 72 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 3hr4 n ALA 73 N -3.07 0.92 -0.04 3.04 0.00 -1.06 0.22 120.51 120.53 3hr4 n ALA 73 Ca 0.01 0.99 -0.21 0.00 0.00 0.00 0.00 53.44 54.22 3hr4 n ALA 73 Cb 0.08 -0.95 -0.13 0.00 0.00 0.00 0.00 19.45 18.45 3hr4 n ALA 73 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 3hr4 h ARG 74 N 0.00 0.15 -0.84 0.00 2.43 -0.44 -3.37 114.38 112.30 3hr4 h ARG 74 Ca 0.79 -0.25 0.11 0.00 -0.81 0.00 0.00 59.98 59.81 3hr4 h ARG 74 Cb 2.04 0.09 -0.08 0.00 -0.42 0.00 0.00 29.97 31.60 3hr4 h ARG 74 CO -0.76 1.12 0.48 -0.22 -1.51 0.00 0.00 179.97 179.07 3hr4 h LYS 75 N -0.54 0.75 -2.63 0.20 1.63 0.15 -2.28 116.57 113.85 3hr4 h LYS 75 Ca -0.31 -0.04 -0.59 0.00 -0.85 0.00 0.00 60.65 58.85 3hr4 h LYS 75 Cb 1.58 -0.17 -0.05 0.00 -0.60 0.00 0.00 32.23 33.00 3hr4 h LYS 75 CO -0.03 0.49 2.44 -1.33 -3.45 0.00 0.00 179.45 177.57 3hr4 n MET 76 N -4.76 3.54 0.00 1.90 2.81 0.13 -1.36 117.12 119.39 3hr4 n MET 76 Ca 0.15 -2.35 0.00 0.00 -1.81 0.00 0.00 57.70 53.68 3hr4 n MET 76 Cb 0.32 -2.56 0.00 0.00 -0.71 0.00 0.00 33.22 30.27 3hr4 n MET 76 CO 0.00 0.00 0.00 1.17 1.51 0.00 0.00 175.97 178.65 3hr4 n LYS 77 N 2.64 0.35 -1.02 0.03 4.81 -0.86 -4.95 118.16 119.17 3hr4 n LYS 77 Ca 0.66 0.00 -0.31 0.00 -0.87 0.00 0.00 58.31 57.79 3hr4 n LYS 77 Cb 0.38 -0.03 0.13 0.00 0.02 0.00 0.00 35.03 35.53 3hr4 n LYS 77 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3hr4 s ASP 78 N 0.00 3.73 0.31 3.14 -0.00 -0.46 -4.92 116.67 118.47 3hr4 s ASP 78 Ca 0.00 1.94 0.19 0.00 -0.00 0.00 0.00 52.55 54.67 3hr4 s ASP 78 Cb 0.00 -2.51 0.14 0.00 -0.00 0.00 0.00 42.92 40.54 3hr4 s ASP 78 CO 0.00 -2.55 1.41 0.71 -0.00 0.00 0.00 175.17 174.74 3hr4 h THR 79 N -1.48 0.46 -1.26 -1.27 1.35 -1.97 -3.23 112.91 105.51 3hr4 h THR 79 Ca -0.44 -1.67 -0.56 0.00 -0.55 0.00 0.00 66.41 63.19 3hr4 h THR 79 Cb 1.25 2.16 -0.20 0.00 -1.73 0.00 0.00 68.15 69.64 3hr4 h THR 79 CO 0.48 0.26 0.54 -0.67 -0.25 0.00 0.00 175.52 175.88 3hr4 n ASP 80 N -3.10 6.72 -0.03 5.36 2.03 -1.26 -3.96 116.55 122.31 3hr4 n ASP 80 Ca 0.01 -3.35 -0.05 0.00 0.52 0.00 0.00 54.79 51.93 3hr4 n ASP 80 Cb 0.66 -1.19 -0.02 0.00 -0.72 0.00 0.00 41.12 39.85 3hr4 n ASP 80 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 3hr4 n SER 81 N 0.54 1.78 -0.22 1.67 3.41 -1.22 -4.46 113.62 115.11 3hr4 n SER 81 Ca 0.50 0.02 0.31 0.00 -0.26 0.00 0.00 58.87 59.44 3hr4 n SER 81 Cb 0.48 -0.12 0.73 0.00 -0.26 0.00 0.00 64.21 65.04 3hr4 n SER 81 CO 0.00 0.00 0.00 -0.08 -0.16 0.00 0.00 175.04 174.80 3hr4 h GLU 82 N -0.11 0.00 -0.20 4.33 4.22 -1.82 0.47 114.58 121.47 3hr4 h GLU 82 Ca -0.12 -0.00 -0.12 0.00 0.08 0.00 0.00 59.36 59.20 3hr4 h GLU 82 Cb 1.14 -0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.39 3hr4 h GLU 82 CO -0.05 0.00 -0.35 0.93 -2.18 0.00 0.00 179.01 177.36 3hr4 h GLU 83 N 0.00 0.59 0.30 1.92 4.39 -1.82 -3.28 114.58 116.68 3hr4 h GLU 83 Ca 0.47 -0.37 0.00 0.00 0.34 0.00 0.00 59.36 59.80 3hr4 h GLU 83 Cb 1.88 0.04 -0.02 0.00 -0.10 0.00 0.00 28.75 30.55 3hr4 h GLU 83 CO -0.01 0.98 -0.32 0.93 -1.16 0.00 0.00 179.01 179.43 3hr4 h GLU 84 N 0.27 -0.63 -0.19 2.33 4.39 -0.30 -3.00 114.58 117.46 3hr4 h GLU 84 Ca 0.01 0.04 0.02 0.00 0.34 0.00 0.00 59.36 59.78 3hr4 h GLU 84 Cb 0.94 0.14 -0.04 0.00 -0.10 0.00 0.00 28.75 29.69 3hr4 h GLU 84 CO 0.08 -0.42 -0.23 0.82 -1.16 0.00 0.00 179.01 178.09 3hr4 h ILE 85 N -0.65 0.00 -0.95 3.13 2.04 -1.51 -1.27 117.51 118.29 3hr4 h ILE 85 Ca -0.01 0.00 0.24 0.00 1.00 0.00 0.00 64.86 66.09 3hr4 h ILE 85 Cb 0.60 0.00 -0.13 0.00 -0.74 0.00 0.00 36.82 36.55 3hr4 h ILE 85 CO -0.07 0.00 0.50 0.08 0.00 0.00 0.00 178.15 178.65 3hr4 h ARG 86 N -0.15 0.45 -0.04 2.37 -0.00 -1.62 1.05 114.38 116.43 3hr4 h ARG 86 Ca 0.03 -0.03 -0.01 0.00 -0.00 0.00 0.00 59.98 59.98 3hr4 h ARG 86 Cb 0.24 -0.10 -0.00 0.00 -0.00 0.00 0.00 29.97 30.11 3hr4 h ARG 86 CO -0.26 0.30 -0.02 1.49 -0.00 0.00 0.00 179.97 181.48 3hr4 h GLU 87 N 0.46 0.05 -0.00 0.08 4.81 -1.12 0.19 114.58 119.06 3hr4 h GLU 87 Ca 0.62 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.84 3hr4 h GLU 87 Cb 1.21 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.58 3hr4 h GLU 87 CO -0.52 0.08 -0.06 0.00 -0.73 0.00 0.00 179.01 177.78 3hr4 n ALA 88 N -2.53 2.67 -0.03 2.92 0.00 0.36 -3.49 120.51 120.41 3hr4 n ALA 88 Ca -0.02 -0.23 -0.20 0.00 0.00 0.00 0.00 53.44 52.98 3hr4 n ALA 88 Cb 0.12 -1.40 -0.13 0.00 0.00 0.00 0.00 19.45 18.05 3hr4 n ALA 88 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 3hr4 h PHE 89 N 0.38 0.27 -0.92 0.00 3.04 -0.41 -3.35 116.94 115.96 3hr4 h PHE 89 Ca 0.00 -0.20 0.27 0.00 3.98 0.00 0.00 57.97 62.02 3hr4 h PHE 89 Cb 0.30 -0.01 -0.04 0.00 2.56 0.00 0.00 35.95 38.76 3hr4 h PHE 89 CO 0.00 1.47 0.66 0.00 -2.02 0.00 0.00 178.31 178.42 3hr4 h ARG 90 N -0.56 0.00 -0.07 1.11 3.08 -1.56 0.23 114.38 116.61 3hr4 h ARG 90 Ca -0.28 -0.00 -0.10 0.00 0.07 0.00 0.00 59.98 59.67 3hr4 h ARG 90 Cb 1.55 -0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.59 3hr4 h ARG 90 CO -0.01 0.00 -0.43 -0.39 -1.07 0.00 0.00 179.97 178.07 3hr4 h VAL 91 N 0.00 1.32 0.03 2.04 -1.51 -1.70 -3.31 116.25 113.13 3hr4 h VAL 91 Ca 0.44 -1.53 -0.00 0.00 -1.23 0.00 0.00 66.70 64.37 3hr4 h VAL 91 Cb 1.75 1.74 0.00 0.00 -2.13 0.00 0.00 31.29 32.65 3hr4 h VAL 91 CO -0.01 0.45 -0.02 -0.26 -1.23 0.00 0.00 177.57 176.51 3hr4 h PHE 92 N 0.13 -0.04 -0.08 5.19 0.04 -0.77 -3.39 116.94 118.02 3hr4 h PHE 92 Ca 0.01 -0.00 -0.55 0.00 2.80 0.00 0.00 57.97 60.23 3hr4 h PHE 92 Cb 0.81 0.01 0.06 0.00 2.20 0.00 0.00 35.95 39.03 3hr4 h PHE 92 CO 0.01 -0.02 1.73 -3.47 -0.60 0.00 0.00 178.31 175.96 3hr4 n ASP 93 N -3.14 2.14 0.27 2.17 -0.08 -0.66 -4.71 116.55 112.54 3hr4 n ASP 93 Ca -0.01 -2.62 0.16 0.00 -1.51 0.00 0.00 54.79 50.81 3hr4 n ASP 93 Cb 0.02 -1.09 0.70 0.00 2.34 0.00 0.00 41.12 43.09 3hr4 n ASP 93 CO 0.00 0.00 0.00 0.50 0.12 0.00 0.00 177.20 177.82 3hr4 h LYS 94 N 8.95 0.00 -0.64 -0.67 3.64 -1.77 -1.67 116.57 124.41 3hr4 h LYS 94 Ca 0.32 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.70 3hr4 h LYS 94 Cb 0.74 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.56 3hr4 h LYS 94 CO 1.81 0.07 0.00 -0.40 -2.27 0.00 0.00 179.45 178.66 3hr4 n ASP 95 N -3.25 4.76 -2.22 4.20 5.68 -1.26 -4.96 116.55 119.50 3hr4 n ASP 95 Ca -0.00 -2.63 0.00 0.00 -0.50 0.00 0.00 54.79 51.66 3hr4 n ASP 95 Cb 0.30 -0.61 0.00 0.00 -1.14 0.00 0.00 41.12 39.66 3hr4 n ASP 95 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3hr4 n GLY 96 N 0.78 -0.42 0.08 6.12 0.00 -0.63 -4.87 105.19 106.24 3hr4 n GLY 96 Ca 0.24 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.23 3hr4 n GLY 96 CO 0.00 0.00 0.00 3.45 0.00 0.00 0.00 173.32 176.77 3hr4 h ASN 97 N 0.00 -0.15 0.00 1.61 -1.07 -1.93 -3.48 115.58 110.56 3hr4 h ASN 97 Ca 0.00 0.01 0.00 0.00 0.07 0.00 0.00 56.30 56.38 3hr4 h ASN 97 Cb 0.85 0.04 0.00 0.00 -2.07 0.00 0.00 38.32 37.13 3hr4 h ASN 97 CO 0.00 -0.00 0.00 0.61 0.07 0.00 0.00 177.43 178.11 3hr4 n GLY 98 N 0.71 0.00 3.06 9.14 0.00 -1.26 -5.15 105.19 111.69 3hr4 n GLY 98 Ca -0.02 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.86 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 0.00 0.72 -0.39 1.61 1.51 -1.26 -4.32 117.35 115.22 3hr4 s TYR 99 Ca 0.00 -0.44 -0.19 0.00 -1.01 0.00 0.00 57.07 55.43 3hr4 s TYR 99 Cb 0.00 -0.43 0.01 0.00 -0.11 0.00 0.00 41.96 41.43 3hr4 s TYR 99 CO 0.00 -0.06 0.53 0.42 -1.11 0.00 0.00 175.55 175.33 3hr4 s ILE 100 N -1.21 4.98 0.47 2.71 -1.09 0.25 -4.86 121.20 122.44 3hr4 s ILE 100 Ca -0.08 0.14 -0.21 0.00 -2.23 0.00 0.00 60.65 58.27 3hr4 s ILE 100 Cb -0.09 -4.05 -0.09 0.00 -1.58 0.00 0.00 42.46 36.66 3hr4 s ILE 100 CO 0.01 -0.36 1.03 -0.94 -1.23 0.00 0.00 174.94 173.44 3hr4 s SER 101 N 1.84 6.46 0.59 3.58 1.04 -1.26 -3.03 113.70 122.92 3hr4 s SER 101 Ca 0.18 1.92 0.29 0.00 0.48 0.00 0.00 55.95 58.82 3hr4 s SER 101 Cb -0.15 -2.56 1.49 0.00 0.10 0.00 0.00 66.02 64.89 3hr4 s SER 101 CO 0.15 -0.70 1.90 0.00 0.98 0.00 0.00 173.24 175.57 3hr4 h ALA 102 N 1.71 2.12 -0.02 5.32 0.00 -1.97 -0.40 119.26 126.01 3hr4 h ALA 102 Ca -0.49 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.36 3hr4 h ALA 102 Cb 1.22 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.04 3hr4 h ALA 102 CO 0.60 -0.68 -0.17 0.00 0.00 0.00 0.00 179.25 179.00 3hr4 h ALA 103 N 1.46 0.05 -0.97 0.00 0.00 -1.97 -2.18 119.26 115.65 3hr4 h ALA 103 Ca 0.20 -0.41 0.16 0.00 0.00 0.00 0.00 54.91 54.86 3hr4 h ALA 103 Cb 1.12 0.00 -0.09 0.00 0.00 0.00 0.00 17.79 18.82 3hr4 h ALA 103 CO -0.00 0.02 0.61 0.93 0.00 0.00 0.00 179.25 180.80 3hr4 h GLU 104 N -0.47 0.75 0.11 0.00 5.08 -1.42 0.92 114.58 119.55 3hr4 h GLU 104 Ca -0.01 -0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.29 3hr4 h GLU 104 Cb 0.86 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.94 3hr4 h GLU 104 CO 0.03 0.49 -0.05 1.25 -1.00 0.00 0.00 179.01 179.73 3hr4 h LEU 105 N 0.77 -0.13 -0.70 1.33 6.46 -1.52 -2.21 115.31 119.31 3hr4 h LEU 105 Ca 0.52 -0.28 0.13 0.00 -0.12 0.00 0.00 57.88 58.14 3hr4 h LEU 105 Cb 0.79 0.03 -0.09 0.00 -0.73 0.00 0.00 40.66 40.66 3hr4 h LEU 105 CO -0.29 0.22 0.24 -0.09 -0.62 0.00 0.00 178.44 177.89 3hr4 h ARG 106 N -0.48 0.36 0.26 1.25 2.43 -0.09 0.12 114.38 118.22 3hr4 h ARG 106 Ca -0.02 -0.02 -0.00 0.00 -0.81 0.00 0.00 59.98 59.13 3hr4 h ARG 106 Cb 0.39 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 29.84 3hr4 h ARG 106 CO 0.03 0.24 -0.38 1.25 -1.51 0.00 0.00 179.97 179.60 3hr4 h HIS 107 N 0.37 -1.06 -0.46 2.20 2.76 0.85 -1.00 115.15 118.81 3hr4 h HIS 107 Ca 0.38 0.02 0.09 0.00 -2.20 0.00 0.00 60.37 58.66 3hr4 h HIS 107 Cb 0.57 0.43 -0.08 0.00 1.55 0.00 0.00 27.41 29.88 3hr4 h HIS 107 CO -0.20 -0.47 -0.06 0.28 -1.30 0.00 0.00 177.93 176.18 3hr4 h VAL 108 N -0.67 0.58 -0.52 5.26 2.07 -0.75 -2.27 116.25 119.96 3hr4 h VAL 108 Ca -0.03 -0.02 0.10 0.00 0.82 0.00 0.00 66.70 67.58 3hr4 h VAL 108 Cb 0.61 0.53 -0.09 0.00 -1.52 0.00 0.00 31.29 30.82 3hr4 h VAL 108 CO -0.11 0.01 0.00 0.24 0.02 0.00 0.00 177.57 177.73 3hr4 h MET 109 N 0.05 0.12 -0.38 1.57 2.07 -0.53 -2.90 114.93 114.93 3hr4 h MET 109 Ca 0.23 -0.01 -0.02 0.00 -2.07 0.00 0.00 59.70 57.83 3hr4 h MET 109 Cb 0.34 -0.03 -0.02 0.00 -1.87 0.00 0.00 31.60 30.03 3hr4 h MET 109 CO -0.43 0.08 0.14 1.79 1.07 0.00 0.00 176.91 179.55 3hr4 h THR 110 N 0.12 1.20 -1.04 2.22 1.35 -0.60 -2.93 112.91 113.23 3hr4 h THR 110 Ca 0.27 -0.61 0.30 0.00 -0.55 0.00 0.00 66.41 65.81 3hr4 h THR 110 Cb 0.40 0.90 -0.04 0.00 -1.73 0.00 0.00 68.15 67.68 3hr4 h THR 110 CO -0.44 0.22 0.75 0.78 -0.25 0.00 0.00 175.52 176.59 3hr4 h ASN 111 N 0.46 0.00 -0.65 5.36 2.35 -1.28 -1.03 115.58 120.79 3hr4 h ASN 111 Ca 0.12 0.00 -0.37 0.00 -0.55 0.00 0.00 56.30 55.50 3hr4 h ASN 111 Cb 0.20 0.00 -0.20 0.00 0.05 0.00 0.00 38.32 38.38 3hr4 h ASN 111 CO -0.01 0.00 0.48 0.18 -1.65 0.00 0.00 177.43 176.43 3hr4 n LEU 112 N -4.20 5.93 0.00 1.61 4.77 -1.11 -4.90 117.00 119.10 3hr4 n LEU 112 Ca 0.22 -3.13 0.00 0.00 -0.03 0.00 0.00 56.01 53.07 3hr4 n LEU 112 Cb 1.11 -0.83 0.00 0.00 -2.33 0.00 0.00 43.42 41.37 3hr4 n LEU 112 CO 0.39 1.01 0.00 0.61 -1.33 0.00 0.00 177.39 178.08 3hr4 n GLY 113 N -0.39 2.05 3.60 -0.72 0.00 -0.39 -4.95 105.19 104.38 3hr4 n GLY 113 Ca 0.39 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 46.00 3hr4 n GLY 113 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3hr4 s GLU 114 N 0.00 3.85 -0.11 1.61 2.56 -1.24 -5.01 118.70 120.35 3hr4 s GLU 114 Ca 0.00 0.34 -0.05 0.00 0.00 0.00 0.00 54.97 55.25 3hr4 s GLU 114 Cb 0.00 -3.76 -0.04 0.00 2.00 0.00 0.00 34.13 32.33 3hr4 s GLU 114 CO 0.00 -0.69 0.09 -1.59 -0.56 0.00 0.00 175.26 172.52 3hr4 s LYS 115 N 2.83 3.30 0.18 4.30 -2.85 -1.26 -3.05 119.74 123.18 3hr4 s LYS 115 Ca 0.28 -0.22 0.10 0.00 -1.00 0.00 0.00 55.97 55.13 3hr4 s LYS 115 Cb -0.14 -3.06 -0.04 0.00 -2.06 0.00 0.00 37.83 32.52 3hr4 s LYS 115 CO 0.14 0.75 -0.22 -0.51 0.10 0.00 0.00 175.35 175.60 3hr4 s LEU 116 N -0.97 2.42 0.46 2.77 1.43 -1.26 -5.05 118.68 118.48 3hr4 s LEU 116 Ca 0.14 -0.85 -0.09 0.00 -1.03 0.00 0.00 54.13 52.31 3hr4 s LEU 116 Cb -0.12 -1.05 -0.05 0.00 0.03 0.00 0.00 46.19 45.00 3hr4 s LEU 116 CO 0.03 0.07 0.81 -0.89 0.23 0.00 0.00 176.35 176.61 3hr4 s THR 117 N -1.72 4.81 0.24 5.49 2.01 -1.26 -4.86 115.64 120.35 3hr4 s THR 117 Ca 0.18 0.53 -0.03 0.00 0.31 0.00 0.00 61.69 62.69 3hr4 s THR 117 Cb -0.08 -3.79 0.08 0.00 0.01 0.00 0.00 72.50 68.72 3hr4 s THR 117 CO 0.08 -0.70 1.70 0.44 -0.69 0.00 0.00 174.62 175.45 3hr4 h ASP 118 N 0.74 0.75 0.04 3.53 3.45 -2.00 0.47 116.42 123.40 3hr4 h ASP 118 Ca -0.47 -0.22 0.00 0.00 0.43 0.00 0.00 57.03 56.77 3hr4 h ASP 118 Cb 1.19 -0.20 0.00 0.00 -0.56 0.00 0.00 39.33 39.76 3hr4 h ASP 118 CO 0.63 0.88 0.00 -0.62 -1.57 0.00 0.00 179.24 178.56 3hr4 n GLU 119 N -4.17 0.00 0.00 3.56 -0.58 -1.26 -2.38 120.64 115.82 3hr4 n GLU 119 Ca 0.01 0.48 0.00 0.00 -0.42 0.00 0.00 57.16 57.23 3hr4 n GLU 119 Cb 0.36 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.73 3hr4 n GLU 119 CO 0.00 0.00 0.00 -0.85 -0.48 0.00 0.00 177.13 175.80 3hr4 n GLU 120 N -1.50 2.97 -0.19 3.49 0.28 -0.77 -4.31 120.64 120.62 3hr4 n GLU 120 Ca 0.00 0.00 0.10 0.00 -0.16 0.00 0.00 57.16 57.10 3hr4 n GLU 120 Cb 0.01 -0.90 0.40 0.00 1.43 0.00 0.00 31.44 32.38 3hr4 n GLU 120 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 3hr4 h VAL 121 N 0.00 0.93 -0.40 3.84 2.07 0.18 0.53 116.25 123.40 3hr4 h VAL 121 Ca 0.00 -0.22 -0.14 0.00 0.82 0.00 0.00 66.70 67.15 3hr4 h VAL 121 Cb 0.80 0.23 -0.01 0.00 -1.52 0.00 0.00 31.29 30.79 3hr4 h VAL 121 CO 0.00 0.12 -0.32 0.44 0.02 0.00 0.00 177.57 177.83 3hr4 h ASP 122 N 0.64 0.97 -0.87 0.57 3.32 -1.71 -3.13 116.42 116.21 3hr4 h ASP 122 Ca 0.35 -0.44 0.21 0.00 0.02 0.00 0.00 57.03 57.16 3hr4 h ASP 122 Cb 0.49 -0.27 -0.16 0.00 0.22 0.00 0.00 39.33 39.61 3hr4 h ASP 122 CO -0.13 1.21 -0.04 -0.08 -1.72 0.00 0.00 179.24 178.48 3hr4 h GLU 123 N 0.74 0.05 -0.50 3.56 4.57 -0.13 0.30 114.58 123.16 3hr4 h GLU 123 Ca 0.07 -0.00 -0.13 0.00 -1.18 0.00 0.00 59.36 58.12 3hr4 h GLU 123 Cb 0.90 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 29.47 3hr4 h GLU 123 CO 0.08 0.03 -0.19 0.52 -1.18 0.00 0.00 179.01 178.28 3hr4 h MET 124 N 0.05 1.00 -0.07 1.92 2.86 -1.39 -3.03 114.93 116.27 3hr4 h MET 124 Ca 0.48 -0.41 -0.02 0.00 -2.06 0.00 0.00 59.70 57.70 3hr4 h MET 124 Cb 0.89 -0.04 -0.01 0.00 0.06 0.00 0.00 31.60 32.50 3hr4 h MET 124 CO -0.82 1.09 -0.03 0.82 1.06 0.00 0.00 176.91 179.03 3hr4 h ILE 125 N 0.87 1.07 -0.34 -1.22 2.04 -0.42 -2.36 117.51 117.14 3hr4 h ILE 125 Ca 0.12 -0.30 -0.07 0.00 1.00 0.00 0.00 64.86 65.61 3hr4 h ILE 125 Cb 0.76 1.06 -0.01 0.00 -0.74 0.00 0.00 36.82 37.89 3hr4 h ILE 125 CO 0.06 0.09 -0.08 0.03 0.00 0.00 0.00 178.15 178.26 3hr4 h ARG 126 N 0.10 0.66 -1.29 2.37 3.08 -1.12 -1.93 114.38 116.25 3hr4 h ARG 126 Ca 0.02 -0.25 0.37 0.00 0.07 0.00 0.00 59.98 60.20 3hr4 h ARG 126 Cb 0.13 -0.04 -0.05 0.00 0.08 0.00 0.00 29.97 30.09 3hr4 h ARG 126 CO 0.01 0.82 1.24 0.93 -1.07 0.00 0.00 179.97 181.90 3hr4 h GLU 127 N 0.45 0.00 0.00 0.04 5.08 -1.40 0.20 114.58 118.94 3hr4 h GLU 127 Ca 0.09 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.44 3hr4 h GLU 127 Cb 0.58 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.80 3hr4 h GLU 127 CO 0.03 0.00 -0.52 0.00 -1.00 0.00 0.00 179.01 177.52 3hr4 n ALA 128 N -2.46 2.04 -3.29 3.43 0.00 -1.16 -5.02 120.51 114.04 3hr4 n ALA 128 Ca 0.29 -1.15 -0.46 0.00 0.00 0.00 0.00 53.44 52.12 3hr4 n ALA 128 Cb 1.63 -0.51 -0.04 0.00 0.00 0.00 0.00 19.45 20.53 3hr4 n ALA 128 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 3hr4 s ASP 129 N -1.13 6.36 0.00 0.00 3.68 0.06 -4.84 116.67 120.79 3hr4 s ASP 129 Ca 0.03 -2.02 0.00 0.00 2.13 0.00 0.00 52.55 52.70 3hr4 s ASP 129 Cb 0.04 -2.22 0.00 0.00 -1.45 0.00 0.00 42.92 39.29 3hr4 s ASP 129 CO -0.01 -0.80 0.67 2.30 0.13 0.00 0.00 175.17 177.46 3hr4 n ILE 130 N 4.92 0.00 0.27 4.11 -6.64 -1.26 -3.14 119.36 117.62 3hr4 n ILE 130 Ca -0.05 1.15 0.14 0.00 -1.77 0.00 0.00 62.75 62.22 3hr4 n ILE 130 Cb 0.42 -2.09 0.77 0.00 -1.44 0.00 0.00 39.64 37.30 3hr4 n ILE 130 CO 0.00 0.00 0.00 -2.24 -1.77 0.00 0.00 176.55 172.54 3hr4 h ASP 131 N 0.00 0.00 -0.52 7.28 3.04 -1.96 -3.45 116.42 120.81 3hr4 h ASP 131 Ca 0.00 0.00 -0.22 0.00 -3.24 0.00 0.00 57.03 53.57 3hr4 h ASP 131 Cb 0.00 0.00 -0.09 0.00 -1.04 0.00 0.00 39.33 38.20 3hr4 h ASP 131 CO 0.00 0.00 -0.20 0.61 -2.04 0.00 0.00 179.24 177.61 3hr4 n GLY 132 N -1.22 1.19 0.10 7.15 0.00 -1.19 -4.85 105.19 106.37 3hr4 n GLY 132 Ca -0.02 -0.36 0.09 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.17 0.40 0.00 1.61 3.85 -1.26 -4.83 116.55 116.15 3hr4 n ASP 133 Ca -0.11 0.64 0.00 0.00 -0.71 0.00 0.00 54.79 54.61 3hr4 n ASP 133 Cb 0.41 -0.71 0.00 0.00 -1.35 0.00 0.00 41.12 39.47 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 -0.74 2.00 3.20 6.12 0.00 -1.26 -5.01 105.19 109.49 3hr4 n GLY 134 Ca 0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.56 2.95 -0.11 1.61 -0.21 -1.26 -4.40 119.66 117.68 3hr4 s GLN 135 Ca 0.00 -0.84 -0.12 0.00 0.02 0.00 0.00 55.36 54.42 3hr4 s GLN 135 Cb 0.00 -2.26 -0.05 0.00 1.00 0.00 0.00 33.01 31.70 3hr4 s GLN 135 CO 0.00 0.14 0.26 0.08 -2.12 0.00 0.00 175.29 173.65 3hr4 s VAL 136 N 0.44 5.30 0.00 1.09 1.01 -1.17 -4.73 120.40 122.35 3hr4 s VAL 136 Ca -0.17 0.49 0.00 0.00 0.00 0.00 0.00 61.98 62.30 3hr4 s VAL 136 Cb -0.17 -3.57 0.00 0.00 0.00 0.00 0.00 36.38 32.63 3hr4 s VAL 136 CO 0.07 0.51 0.00 -0.46 0.00 0.00 0.00 175.10 175.22 3hr4 n ASN 137 N 2.67 0.00 -0.05 3.32 0.23 -1.26 0.84 115.26 121.01 3hr4 n ASN 137 Ca -0.15 0.00 -0.04 0.00 -0.53 0.00 0.00 54.58 53.86 3hr4 n ASN 137 Cb 0.53 0.00 -0.10 0.00 -2.08 0.00 0.00 39.78 38.13 3hr4 n ASN 137 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 3hr4 n TYR 138 N 0.00 0.00 0.19 -2.53 9.36 -1.26 -3.53 117.16 119.39 3hr4 n TYR 138 Ca 0.00 0.00 -0.12 0.00 3.32 0.00 0.00 57.90 61.10 3hr4 n TYR 138 Cb 0.00 -0.54 -0.07 0.00 -0.63 0.00 0.00 39.34 38.10 3hr4 n TYR 138 CO 0.00 0.00 0.00 0.93 0.22 0.00 0.00 176.86 178.01 3hr4 h GLU 139 N 0.00 -0.51 -0.23 2.98 4.39 -1.96 1.64 114.58 120.88 3hr4 h GLU 139 Ca -0.26 0.04 0.07 0.00 0.34 0.00 0.00 59.36 59.54 3hr4 h GLU 139 Cb 1.52 0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 30.28 3hr4 h GLU 139 CO 0.01 -0.21 0.17 0.93 -1.16 0.00 0.00 179.01 178.76 3hr4 h GLU 140 N -0.98 0.00 -0.02 2.33 5.08 -1.89 -1.84 114.58 117.26 3hr4 h GLU 140 Ca -0.05 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.28 3hr4 h GLU 140 Cb 0.54 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.79 3hr4 h GLU 140 CO 0.09 0.00 -0.10 0.35 -1.00 0.00 0.00 179.01 178.35 3hr4 h PHE 141 N 0.00 0.14 -0.51 4.33 -0.00 -1.51 -2.79 116.94 116.59 3hr4 h PHE 141 Ca 0.11 -0.06 0.08 0.00 -0.00 0.00 0.00 57.97 58.10 3hr4 h PHE 141 Cb 0.46 -0.02 -0.10 0.00 -0.00 0.00 0.00 35.95 36.28 3hr4 h PHE 141 CO 0.00 0.77 -0.41 -0.39 -0.00 0.00 0.00 178.31 178.28 3hr4 h VAL 142 N -0.54 0.12 0.00 1.41 -1.51 0.33 0.96 116.25 117.02 3hr4 h VAL 142 Ca -0.01 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.46 3hr4 h VAL 142 Cb 0.78 0.12 0.00 0.00 -2.13 0.00 0.00 31.29 30.06 3hr4 h VAL 142 CO 0.02 0.00 0.00 1.56 -1.23 0.00 0.00 177.57 177.92 3hr4 h GLN 143 N -0.25 0.00 -0.02 5.19 4.20 -1.64 -2.58 115.11 120.01 3hr4 h GLN 143 Ca 0.17 0.00 0.01 0.00 0.06 0.00 0.00 58.65 58.89 3hr4 h GLN 143 Cb 0.57 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.35 3hr4 h GLN 143 CO -0.64 0.00 0.02 1.98 -0.67 0.00 0.00 178.83 179.52 3hr4 h MET 144 N 0.00 0.00 0.00 1.46 4.05 -0.51 -3.38 114.93 116.54 3hr4 h MET 144 Ca 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 3hr4 h MET 144 Cb 0.52 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.32 3hr4 h MET 144 CO 0.00 0.00 0.00 -1.33 0.23 0.00 0.00 176.91 175.81 3hr4 n MET 145 N -4.18 0.00 -1.24 0.39 2.81 -0.97 -4.99 117.12 108.94 3hr4 n MET 145 Ca -0.03 0.00 -0.48 0.00 -1.81 0.00 0.00 57.70 55.39 3hr4 n MET 145 Cb 0.11 0.00 -0.06 0.00 -0.71 0.00 0.00 33.22 32.56 3hr4 n MET 145 CO 0.00 0.00 0.00 0.25 1.51 0.00 0.00 175.97 177.73 3hr4 n THR 146 N 0.00 0.29 1.39 2.03 -2.24 -1.23 -5.13 114.28 109.38 3hr4 n THR 146 Ca 0.00 -0.07 0.14 0.00 -2.27 0.00 0.00 64.05 61.84 3hr4 n THR 146 Cb 0.00 0.00 0.43 0.00 -2.10 0.00 0.00 70.33 68.66 3hr4 n THR 146 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50