#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mhh s ALA 6 N 0.00 3.21 0.41 -1.67 0.00 -1.26 -5.03 121.76 117.42 3mhh s ALA 6 Ca 0.00 0.57 -0.24 0.00 0.00 0.00 0.00 51.96 52.29 3mhh s ALA 6 Cb 0.00 -3.32 -0.09 0.00 0.00 0.00 0.00 23.12 19.72 3mhh s ALA 6 CO 0.00 -0.14 1.08 -2.00 0.00 0.00 0.00 175.76 174.69 3mhh s GLU 7 N 0.51 4.10 -0.13 0.00 2.12 -1.26 -5.02 118.70 119.02 3mhh s GLU 7 Ca 0.50 1.58 -0.23 0.00 0.36 0.00 0.00 54.97 57.18 3mhh s GLU 7 Cb -0.23 -2.54 -0.03 0.00 0.26 0.00 0.00 34.13 31.60 3mhh s GLU 7 CO 0.29 -0.22 0.72 0.42 -0.54 0.00 0.00 175.26 175.93 3mhh s ILE 8 N -1.62 4.99 -0.07 -3.70 1.01 -1.26 -4.96 121.20 115.59 3mhh s ILE 8 Ca 0.58 1.43 -0.27 0.00 0.00 0.00 0.00 60.65 62.40 3mhh s ILE 8 Cb -0.24 -4.04 -0.22 0.00 0.01 0.00 0.00 42.46 37.97 3mhh s ILE 8 CO 0.30 0.15 1.03 0.50 0.00 0.00 0.00 174.94 176.92 3mhh h LYS 9 N 7.11 -0.02 0.00 2.79 3.64 -2.07 -3.50 116.57 124.53 3mhh h LYS 9 Ca -0.35 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.03 3mhh h LYS 9 Cb 1.16 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.99 3mhh h LYS 9 CO 0.78 0.67 0.00 0.41 -2.27 0.00 0.00 179.45 179.04 3mhh n GLY 10 N 0.82 -1.60 3.80 5.01 0.00 -1.26 -5.13 105.19 106.83 3mhh n GLY 10 Ca -0.09 -1.08 -0.38 0.00 0.00 0.00 0.00 46.02 44.47 3mhh n GLY 10 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3mhh s ILE 11 N -2.14 4.56 -0.12 -0.61 2.07 -1.26 -4.97 121.20 118.73 3mhh s ILE 11 Ca 0.00 1.37 -0.40 0.00 -1.41 0.00 0.00 60.65 60.21 3mhh s ILE 11 Cb 0.00 -3.94 -0.17 0.00 0.13 0.00 0.00 42.46 38.47 3mhh s ILE 11 CO 0.00 0.38 1.46 0.29 -1.91 0.00 0.00 174.94 175.16 3mhh n LYS 12 N 1.19 0.82 -0.28 3.50 5.02 -1.26 -4.76 118.16 122.40 3mhh n LYS 12 Ca -0.05 0.30 0.09 0.00 -2.02 0.00 0.00 58.31 56.63 3mhh n LYS 12 Cb 0.50 -1.92 0.24 0.00 -0.02 0.00 0.00 35.03 33.84 3mhh n LYS 12 CO 0.00 0.00 0.00 -1.35 -0.52 0.00 0.00 177.40 175.53 3mhh h PRO 13 N 5.23 0.34 -1.00 1.97 0.11 -1.99 0.40 132.00 137.07 3mhh h PRO 13 Ca -0.47 -0.02 0.04 0.00 0.11 0.00 0.00 66.00 65.65 3mhh h PRO 13 Cb 1.35 -0.08 -0.06 0.00 0.11 0.00 0.00 31.00 32.32 3mhh h PRO 13 CO 0.84 0.23 0.65 -0.22 -0.21 0.00 0.00 178.00 179.29 3mhh h LYS 14 N 0.36 1.22 -0.25 1.05 1.63 -2.00 -1.34 116.57 117.23 3mhh h LYS 14 Ca 0.49 -0.07 -0.19 0.00 -0.85 0.00 0.00 60.65 60.02 3mhh h LYS 14 Cb 0.87 -0.27 0.00 0.00 -0.60 0.00 0.00 32.23 32.23 3mhh h LYS 14 CO -0.51 0.81 -0.61 0.28 -3.45 0.00 0.00 179.45 175.97 3mhh h VAL 15 N 1.26 1.28 -0.82 2.00 2.07 -1.46 -2.03 116.25 118.55 3mhh h VAL 15 Ca 0.40 -1.79 0.14 0.00 0.82 0.00 0.00 66.70 66.27 3mhh h VAL 15 Cb 0.02 1.72 -0.09 0.00 -1.52 0.00 0.00 31.29 31.41 3mhh h VAL 15 CO -0.13 0.58 0.40 0.40 0.02 0.00 0.00 177.57 178.84 3mhh h ILE 16 N 0.63 0.73 -0.03 4.57 2.04 0.04 -2.45 117.51 123.04 3mhh h ILE 16 Ca -0.00 -0.20 -0.04 0.00 1.00 0.00 0.00 64.86 65.61 3mhh h ILE 16 Cb 1.22 0.09 0.00 0.00 -0.74 0.00 0.00 36.82 37.39 3mhh h ILE 16 CO 0.13 0.11 -0.15 -0.08 0.00 0.00 0.00 178.15 178.16 3mhh h GLU 17 N 0.59 0.16 -0.62 2.37 4.81 -1.11 -0.45 114.58 120.33 3mhh h GLU 17 Ca 0.44 -0.13 0.12 0.00 -0.13 0.00 0.00 59.36 59.67 3mhh h GLU 17 Cb 0.62 0.03 -0.10 0.00 0.63 0.00 0.00 28.75 29.93 3mhh h GLU 17 CO -0.36 0.78 0.08 0.93 -0.73 0.00 0.00 179.01 179.71 3mhh h GLU 18 N -0.43 0.20 -0.65 1.92 5.08 -1.20 -2.62 114.58 116.87 3mhh h GLU 18 Ca -0.01 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 3mhh h GLU 18 Cb 0.81 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.01 3mhh h GLU 18 CO 0.03 0.13 0.00 0.66 -1.00 0.00 0.00 179.01 178.83 3mhh n TYR 19 N -5.19 0.96 -3.87 4.33 4.01 -0.94 -4.96 117.16 111.49 3mhh n TYR 19 Ca 0.09 -0.52 -0.36 0.00 -0.16 0.00 0.00 57.90 56.96 3mhh n TYR 19 Cb 0.35 -0.04 0.02 0.00 -0.31 0.00 0.00 39.34 39.36 3mhh n TYR 19 CO 0.00 0.00 0.00 0.43 -0.46 0.00 0.00 176.86 176.83 3mhh n SER 20 N 1.36 -3.99 0.08 7.72 7.64 -0.72 -4.88 113.62 120.83 3mhh n SER 20 Ca 0.22 -1.12 -0.12 0.00 1.01 0.00 0.00 58.87 58.87 3mhh n SER 20 Cb 0.63 -2.72 -0.13 0.00 -1.01 0.00 0.00 64.21 60.98 3mhh n SER 20 CO 0.00 0.00 0.00 -0.07 -3.01 0.00 0.00 175.04 171.96 3mhh h LEU 21 N -2.12 0.22 -9.17 -3.43 4.07 -1.40 -3.45 115.31 100.04 3mhh h LEU 21 Ca -0.68 -0.24 -0.65 0.00 0.08 0.00 0.00 57.88 56.40 3mhh h LEU 21 Cb 1.38 -0.07 0.01 0.00 1.08 0.00 0.00 40.66 43.06 3mhh h LEU 21 CO 0.52 1.19 1.11 -1.54 -1.08 0.00 0.00 178.44 178.64 3mhh n SER 22 N -3.44 3.11 -3.47 -0.43 3.41 -1.26 -4.93 113.62 106.60 3mhh n SER 22 Ca -0.05 0.91 -0.21 0.00 -0.26 0.00 0.00 58.87 59.27 3mhh n SER 22 Cb 0.98 -1.32 -0.06 0.00 -0.26 0.00 0.00 64.21 63.56 3mhh n SER 22 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3mhh n GLN 23 N 6.64 0.69 -3.50 4.33 -0.00 -1.26 -5.13 117.38 119.15 3mhh n GLN 23 Ca 0.25 -2.78 -0.37 0.00 -0.00 0.00 0.00 57.00 54.10 3mhh n GLN 23 Cb 0.26 1.42 -0.08 0.00 -0.00 0.00 0.00 30.24 31.84 3mhh n GLN 23 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.06 177.26 3mhh s GLY 24 N -3.03 2.05 0.54 2.61 0.00 -1.26 -4.98 107.32 103.25 3mhh s GLY 24 Ca 0.15 -0.66 0.32 0.00 0.00 0.00 0.00 44.72 44.52 3mhh s GLY 24 CO 0.10 0.65 2.02 0.23 0.00 0.00 0.00 173.10 176.10 3mhh h SER 25 N 7.41 0.00 -3.63 1.64 0.87 -2.02 -3.45 113.55 114.37 3mhh h SER 25 Ca -0.37 0.00 -0.42 0.00 -1.23 0.00 0.00 61.79 59.77 3mhh h SER 25 Cb 1.16 0.00 0.18 0.00 -0.44 0.00 0.00 62.40 63.31 3mhh h SER 25 CO 0.69 0.07 0.18 -0.83 -0.53 0.00 0.00 176.83 176.41 3mhh s GLY 26 N -4.20 1.61 0.65 5.77 0.00 -1.26 -4.98 107.32 104.91 3mhh s GLY 26 Ca -0.00 -0.92 -0.18 0.00 0.00 0.00 0.00 44.72 43.62 3mhh s GLY 26 CO 0.55 -0.08 1.16 -1.05 0.00 0.00 0.00 173.10 173.68 3mhh n PRO 27 N -4.54 0.94 -2.77 2.90 -0.02 -1.26 -4.97 135.00 125.28 3mhh n PRO 27 Ca 0.12 0.38 -0.34 0.00 -2.02 0.00 0.00 63.50 61.64 3mhh n PRO 27 Cb 0.59 -2.40 -0.06 0.00 -0.02 0.00 0.00 33.50 31.61 3mhh n PRO 27 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 3mhh s SER 28 N -1.41 6.93 -0.15 2.55 0.15 -1.26 -4.96 113.70 115.55 3mhh s SER 28 Ca 0.80 1.76 0.16 0.00 0.70 0.00 0.00 55.95 59.37 3mhh s SER 28 Cb -0.38 -2.55 0.68 0.00 -1.71 0.00 0.00 66.02 62.06 3mhh s SER 28 CO 0.43 -0.36 1.60 0.59 1.20 0.00 0.00 173.24 176.69 3mhh n ASN 29 N -0.44 4.74 -4.75 5.45 3.02 -1.26 -5.01 115.26 117.01 3mhh n ASN 29 Ca 0.06 -2.66 -0.33 0.00 -0.03 0.00 0.00 54.58 51.62 3mhh n ASN 29 Cb 0.53 -0.58 0.08 0.00 -0.61 0.00 0.00 39.78 39.21 3mhh n ASN 29 CO 0.00 0.00 0.00 -1.81 -2.62 0.00 0.00 177.26 172.83 3mhh s ASP 30 N -1.09 4.51 -0.04 6.41 -0.00 -1.26 -5.06 116.67 120.14 3mhh s ASP 30 Ca 0.48 2.06 0.00 0.00 -0.00 0.00 0.00 52.55 55.09 3mhh s ASP 30 Cb 0.34 -2.55 0.03 0.00 -0.00 0.00 0.00 42.92 40.73 3mhh s ASP 30 CO 0.18 -2.04 -0.00 -0.55 -0.00 0.00 0.00 175.17 172.77 3mhh s SER 31 N -2.67 0.76 0.58 0.27 0.15 -1.26 -5.01 113.70 106.53 3mhh s SER 31 Ca 0.67 -0.04 0.36 0.00 0.70 0.00 0.00 55.95 57.63 3mhh s SER 31 Cb -0.22 -0.29 1.67 0.00 -1.71 0.00 0.00 66.02 65.47 3mhh s SER 31 CO 0.48 -0.12 2.10 4.11 1.20 0.00 0.00 173.24 181.01 3mhh h TRP 32 N 7.52 0.00 0.00 3.44 5.08 -2.03 -1.95 115.95 128.01 3mhh h TRP 32 Ca -0.35 0.00 -0.00 0.00 1.08 0.00 0.00 58.89 59.61 3mhh h TRP 32 Cb 1.13 0.00 -0.00 0.00 -3.00 0.00 0.00 29.16 27.29 3mhh h TRP 32 CO 0.50 0.03 -0.02 0.87 -1.28 0.00 0.00 178.44 178.54 3mhh h LYS 33 N 0.00 0.00 0.00 0.12 1.57 -2.03 -2.60 116.57 113.63 3mhh h LYS 33 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3mhh h LYS 33 Cb 0.35 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.66 3mhh h LYS 33 CO 0.00 0.02 0.00 -1.13 -0.57 0.00 0.00 179.45 177.77 3mhh n SER 34 N -3.12 0.00 0.00 0.86 3.41 -0.73 -2.94 113.62 111.10 3mhh n SER 34 Ca 0.01 0.42 0.13 0.00 -0.26 0.00 0.00 58.87 59.18 3mhh n SER 34 Cb 0.35 -0.46 0.47 0.00 -0.26 0.00 0.00 64.21 64.30 3mhh n SER 34 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3mhh n LEU 35 N -1.46 0.21 -0.36 1.04 4.77 -0.98 -4.28 117.00 115.94 3mhh n LEU 35 Ca 0.04 0.30 -0.02 0.00 -0.03 0.00 0.00 56.01 56.30 3mhh n LEU 35 Cb 0.18 -0.40 0.12 0.00 -2.33 0.00 0.00 43.42 40.99 3mhh n LEU 35 CO 0.14 0.05 1.28 -0.03 -1.33 0.00 0.00 177.39 177.51 3mhh h MET 36 N 0.00 1.28 -0.41 3.23 4.05 -1.75 -0.27 114.93 121.06 3mhh h MET 36 Ca 0.00 -0.08 -0.06 0.00 -0.28 0.00 0.00 59.70 59.27 3mhh h MET 36 Cb 0.50 -0.29 -0.01 0.00 -0.80 0.00 0.00 31.60 31.00 3mhh h MET 36 CO 0.00 0.86 0.01 1.03 0.23 0.00 0.00 176.91 179.04 3mhh h SER 37 N 1.32 0.70 -0.43 1.39 0.87 -1.86 0.08 113.55 115.62 3mhh h SER 37 Ca 0.35 -0.30 -0.08 0.00 -1.23 0.00 0.00 61.79 60.54 3mhh h SER 37 Cb -0.14 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 61.62 3mhh h SER 37 CO -0.08 0.83 -0.04 -1.28 -0.53 0.00 0.00 176.83 175.74 3mhh h SER 38 N 0.55 0.78 -0.50 6.23 0.87 -1.73 -2.74 113.55 117.02 3mhh h SER 38 Ca 0.12 -0.33 0.07 0.00 -1.23 0.00 0.00 61.79 60.42 3mhh h SER 38 Cb 0.47 -0.21 -0.06 0.00 -0.44 0.00 0.00 62.40 62.16 3mhh h SER 38 CO 0.02 0.92 0.18 0.00 -0.53 0.00 0.00 176.83 177.42 3mhh h ALA 39 N 0.89 0.61 -0.52 6.23 0.00 -0.74 -2.06 119.26 123.68 3mhh h ALA 39 Ca 0.12 0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 3mhh h ALA 39 Cb 0.54 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.35 3mhh h ALA 39 CO 0.03 -0.22 0.26 0.87 0.00 0.00 0.00 179.25 180.19 3mhh h LYS 40 N 0.36 0.72 0.00 0.00 1.57 -0.85 -1.87 116.57 116.49 3mhh h LYS 40 Ca 0.24 -0.08 -0.04 0.00 -1.87 0.00 0.00 60.65 58.90 3mhh h LYS 40 Cb 0.26 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 32.42 3mhh h LYS 40 CO -0.25 0.55 -0.21 -0.44 -0.57 0.00 0.00 179.45 178.54 3mhh h ASP 41 N 0.72 0.00 -3.16 0.86 5.19 -1.08 -3.45 116.42 115.50 3mhh h ASP 41 Ca 0.18 0.00 -0.62 0.00 -0.62 0.00 0.00 57.03 55.98 3mhh h ASP 41 Cb 0.06 0.00 -0.12 0.00 0.18 0.00 0.00 39.33 39.45 3mhh h ASP 41 CO -0.03 0.21 -0.51 -0.89 -3.12 0.00 0.00 179.24 174.90 3mhh s THR 42 N -4.17 5.28 0.85 0.35 2.01 -0.71 -5.07 115.64 114.17 3mhh s THR 42 Ca -0.02 0.14 -0.10 0.00 0.31 0.00 0.00 61.69 62.01 3mhh s THR 42 Cb 0.13 -3.38 0.10 0.00 0.01 0.00 0.00 72.50 69.37 3mhh s THR 42 CO 0.64 0.48 1.12 -2.84 -0.69 0.00 0.00 174.62 173.33 3mhh s PRO 43 N 0.08 1.59 0.02 4.92 0.02 -1.26 -4.86 135.00 135.51 3mhh s PRO 43 Ca 0.08 1.32 -0.36 0.00 0.02 0.00 0.00 61.00 62.06 3mhh s PRO 43 Cb -0.11 -1.81 -0.15 0.00 0.02 0.00 0.00 34.50 32.44 3mhh s PRO 43 CO -0.00 -2.16 1.54 -0.11 -0.33 0.00 0.00 177.00 175.94 3mhh n LEU 44 N -3.89 2.38 -4.63 -5.54 7.94 -1.26 -4.97 117.00 107.03 3mhh n LEU 44 Ca 0.10 1.08 -0.29 0.00 -1.11 0.00 0.00 56.01 55.79 3mhh n LEU 44 Cb 0.53 -1.27 -0.09 0.00 0.53 0.00 0.00 43.42 43.12 3mhh n LEU 44 CO 0.52 -0.61 -0.37 -1.10 -1.11 0.00 0.00 177.39 174.71 3mhh s GLN 45 N 1.58 2.33 -0.00 1.96 -1.52 -1.26 -5.11 119.66 117.64 3mhh s GLN 45 Ca 0.86 -0.97 0.02 0.00 -1.95 0.00 0.00 55.36 53.32 3mhh s GLN 45 Cb -0.87 -2.40 -0.04 0.00 -0.22 0.00 0.00 33.01 29.48 3mhh s GLN 45 CO 0.48 0.51 -0.00 0.71 -0.25 0.00 0.00 175.29 176.74 3mhh s TYR 46 N -1.33 3.06 0.22 0.91 2.02 -1.26 -5.02 117.35 115.95 3mhh s TYR 46 Ca 0.24 0.07 -0.09 0.00 -0.37 0.00 0.00 57.07 56.92 3mhh s TYR 46 Cb -0.11 -1.66 0.19 0.00 -0.40 0.00 0.00 41.96 39.97 3mhh s TYR 46 CO 0.16 0.46 1.89 0.22 -1.57 0.00 0.00 175.55 176.71 3mhh h ASP 47 N 4.34 0.94 -0.52 2.29 3.58 -2.01 -3.36 116.42 121.67 3mhh h ASP 47 Ca -0.49 -0.02 -0.27 0.00 0.42 0.00 0.00 57.03 56.67 3mhh h ASP 47 Cb 1.18 -0.23 -0.34 0.00 1.72 0.00 0.00 39.33 41.66 3mhh h ASP 47 CO 0.57 0.68 -0.94 0.00 -2.88 0.00 0.00 179.24 176.67 3mhh n HIS 48 N -4.52 0.31 -3.67 0.28 1.44 -1.26 -4.95 115.22 102.84 3mhh n HIS 48 Ca 0.09 -2.29 -0.30 0.00 -2.01 0.00 0.00 57.72 53.21 3mhh n HIS 48 Cb 0.02 0.19 -0.15 0.00 0.12 0.00 0.00 29.99 30.17 3mhh n HIS 48 CO 0.00 0.00 0.00 -1.64 -2.81 0.00 0.00 176.34 171.89 3mhh s MET 49 N -2.53 0.60 0.11 -1.40 -1.94 -1.26 -5.11 119.30 107.78 3mhh s MET 49 Ca 0.24 -1.00 -0.32 0.00 -1.71 0.00 0.00 55.69 52.90 3mhh s MET 49 Cb 0.40 -1.76 -0.11 0.00 2.01 0.00 0.00 34.83 35.36 3mhh s MET 49 CO -0.03 -1.02 1.80 -1.71 -0.01 0.00 0.00 175.02 174.05 3mhh n ASN 50 N 4.84 3.85 -0.19 3.03 2.85 -1.26 -4.47 115.26 123.90 3mhh n ASN 50 Ca -0.02 1.01 -0.04 0.00 -0.11 0.00 0.00 54.58 55.42 3mhh n ASN 50 Cb 0.41 -1.51 0.07 0.00 1.24 0.00 0.00 39.78 39.98 3mhh n ASN 50 CO 0.00 0.00 0.00 -0.09 -2.11 0.00 0.00 177.26 175.06 3mhh h ARG 51 N 8.08 0.58 -0.34 1.20 2.43 -1.99 0.15 114.38 124.50 3mhh h ARG 51 Ca -0.46 -0.03 -0.16 0.00 -0.81 0.00 0.00 59.98 58.52 3mhh h ARG 51 Cb 1.23 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 30.64 3mhh h ARG 51 CO 0.94 0.38 -0.42 0.93 -1.51 0.00 0.00 179.97 180.30 3mhh h GLU 52 N 0.60 0.84 -0.63 0.20 4.39 -2.00 -0.81 114.58 117.17 3mhh h GLU 52 Ca 0.25 -0.45 -0.04 0.00 0.34 0.00 0.00 59.36 59.46 3mhh h GLU 52 Cb 0.12 0.02 -0.03 0.00 -0.10 0.00 0.00 28.75 28.77 3mhh h GLU 52 CO -0.15 1.09 0.24 0.77 -1.16 0.00 0.00 179.01 179.80 3mhh h SER 53 N 0.68 0.84 -0.30 1.42 0.02 -1.83 -1.64 113.55 112.74 3mhh h SER 53 Ca 0.05 -0.12 -0.01 0.00 -0.84 0.00 0.00 61.79 60.87 3mhh h SER 53 Cb 0.99 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 63.30 3mhh h SER 53 CO 0.10 0.76 0.13 -0.07 -1.14 0.00 0.00 176.83 176.61 3mhh h LEU 54 N 0.91 0.41 -0.81 5.07 3.38 -0.15 0.28 115.31 124.39 3mhh h LEU 54 Ca 0.21 -0.15 0.06 0.00 0.09 0.00 0.00 57.88 58.09 3mhh h LEU 54 Cb 0.19 -0.10 -0.06 0.00 0.09 0.00 0.00 40.66 40.77 3mhh h LEU 54 CO -0.02 0.44 0.50 0.11 0.09 0.00 0.00 178.44 179.56 3mhh h LYS 55 N 0.34 0.90 -0.01 1.13 1.57 -0.96 -1.14 116.57 118.40 3mhh h LYS 55 Ca 0.10 -0.05 -0.02 0.00 -1.87 0.00 0.00 60.65 58.81 3mhh h LYS 55 Cb 0.15 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.26 3mhh h LYS 55 CO -0.01 0.60 -0.06 -0.22 -0.57 0.00 0.00 179.45 179.19 3mhh h LYS 56 N 0.93 0.06 -0.01 3.15 3.64 -0.84 -3.39 116.57 120.11 3mhh h LYS 56 Ca 0.35 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.68 3mhh h LYS 56 Cb 0.14 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.97 3mhh h LYS 56 CO -0.16 0.72 -0.52 0.66 -2.27 0.00 0.00 179.45 177.88 3mhh n TYR 57 N -4.70 0.00 -4.56 1.91 4.01 0.95 -4.95 117.16 109.81 3mhh n TYR 57 Ca -0.09 0.00 -0.26 0.00 -0.16 0.00 0.00 57.90 57.39 3mhh n TYR 57 Cb 0.37 0.00 -0.11 0.00 -0.31 0.00 0.00 39.34 39.29 3mhh n TYR 57 CO 0.00 0.00 0.00 -0.06 -0.46 0.00 0.00 176.86 176.34 3mhh s PHE 58 N -2.22 2.33 0.31 -0.72 0.08 -0.44 -5.04 117.98 112.27 3mhh s PHE 58 Ca 0.11 -0.75 -0.27 0.00 0.12 0.00 0.00 56.93 56.13 3mhh s PHE 58 Cb 0.13 -1.59 -0.09 0.00 -0.57 0.00 0.00 43.02 40.90 3mhh s PHE 58 CO 0.53 0.31 0.98 -0.80 -0.10 0.00 0.00 175.22 176.15 3mhh s ASN 59 N -3.63 7.33 0.46 1.36 0.01 -1.26 -4.68 114.94 114.52 3mhh s ASN 59 Ca 0.35 1.96 0.16 0.00 -0.71 0.00 0.00 52.86 54.63 3mhh s ASN 59 Cb 0.09 -2.60 1.11 0.00 0.41 0.00 0.00 41.25 40.27 3mhh s ASN 59 CO 0.17 -0.08 1.98 -0.65 -1.51 0.00 0.00 177.10 177.01 3mhh h PRO 60 N 3.43 0.30 -0.53 -0.60 0.11 -1.89 -1.89 132.00 130.94 3mhh h PRO 60 Ca -0.46 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.63 3mhh h PRO 60 Cb 1.20 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.24 3mhh h PRO 60 CO 0.66 0.20 0.00 0.27 -0.21 0.00 0.00 178.00 178.92 3mhh n ASN 61 N -4.46 5.24 -4.76 -2.05 6.94 -1.26 -5.00 115.26 109.92 3mhh n ASN 61 Ca 0.10 -2.86 -0.41 0.00 -0.02 0.00 0.00 54.58 51.39 3mhh n ASN 61 Cb 0.42 -0.64 -0.02 0.00 -2.36 0.00 0.00 39.78 37.18 3mhh n ASN 61 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 3mhh s ALA 62 N -2.61 3.59 0.16 -2.53 0.00 -0.71 -4.99 121.76 114.66 3mhh s ALA 62 Ca 0.52 1.34 -0.30 0.00 0.00 0.00 0.00 51.96 53.51 3mhh s ALA 62 Cb 0.39 -3.54 -0.07 0.00 0.00 0.00 0.00 23.12 19.89 3mhh s ALA 62 CO 0.16 -0.75 1.09 -0.65 0.00 0.00 0.00 175.76 175.61 3mhh s GLN 63 N -0.95 4.59 -0.08 0.00 -0.21 -1.26 -5.04 119.66 116.70 3mhh s GLN 63 Ca 0.56 1.69 -0.01 0.00 0.02 0.00 0.00 55.36 57.62 3mhh s GLN 63 Cb -0.42 -3.30 0.03 0.00 1.00 0.00 0.00 33.01 30.32 3mhh s GLN 63 CO 0.48 0.06 -0.03 -0.51 -2.12 0.00 0.00 175.29 173.17 3mhh s LEU 64 N -0.19 0.88 -0.18 2.90 1.43 -1.26 -5.10 118.68 117.15 3mhh s LEU 64 Ca 0.50 -0.17 -0.02 0.00 -1.03 0.00 0.00 54.13 53.41 3mhh s LEU 64 Cb -0.29 -0.59 -0.01 0.00 0.03 0.00 0.00 46.19 45.34 3mhh s LEU 64 CO 0.34 -0.15 -0.09 -0.63 0.23 0.00 0.00 176.35 176.04 3mhh s ILE 65 N 1.76 3.11 -0.00 -0.59 1.01 -1.26 -5.10 121.20 120.13 3mhh s ILE 65 Ca 0.03 -0.60 -0.27 0.00 0.00 0.00 0.00 60.65 59.81 3mhh s ILE 65 Cb -0.13 -2.37 -0.04 0.00 0.01 0.00 0.00 42.46 39.93 3mhh s ILE 65 CO -0.06 0.47 0.85 -0.70 0.00 0.00 0.00 174.94 175.50 3mhh s GLU 66 N 1.07 4.52 -1.22 2.79 2.12 -1.26 -4.13 118.70 122.59 3mhh s GLU 66 Ca 0.00 1.18 -0.14 0.00 0.36 0.00 0.00 54.97 56.38 3mhh s GLU 66 Cb -0.15 -3.43 -0.01 0.00 0.26 0.00 0.00 34.13 30.81 3mhh s GLU 66 CO -0.02 0.07 0.70 -0.25 -0.54 0.00 0.00 175.26 175.22 3mhh n ASP 67 N 3.57 -3.74 -0.13 -1.70 8.00 -1.26 -4.83 116.55 116.46 3mhh n ASP 67 Ca 0.02 -0.99 0.25 0.00 0.71 0.00 0.00 54.79 54.78 3mhh n ASP 67 Cb 0.51 -3.40 0.69 0.00 -0.02 0.00 0.00 41.12 38.89 3mhh n ASP 67 CO 0.00 0.00 0.00 1.55 -0.39 0.00 0.00 177.20 178.36 3mhh h PRO 68 N -1.87 0.05 -0.55 -0.24 0.13 -1.97 0.22 132.00 127.77 3mhh h PRO 68 Ca -0.65 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.48 3mhh h PRO 68 Cb 1.36 -0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.48 3mhh h PRO 68 CO 0.52 0.03 0.00 1.28 -0.23 0.00 0.00 178.00 179.61 3mhh n LEU 69 N -4.33 3.18 -0.15 1.56 4.32 -1.26 -4.45 117.00 115.87 3mhh n LEU 69 Ca 0.16 -1.55 -0.03 0.00 -0.02 0.00 0.00 56.01 54.57 3mhh n LEU 69 Cb 0.82 -0.36 0.04 0.00 -1.62 0.00 0.00 43.42 42.29 3mhh n LEU 69 CO 0.37 0.77 0.79 -0.78 -1.22 0.00 0.00 177.39 177.33 3mhh h ASP 70 N 3.60 -0.37 -5.50 -1.43 3.58 -0.90 -3.44 116.42 111.97 3mhh h ASP 70 Ca 0.00 0.14 -0.20 0.00 0.42 0.00 0.00 57.03 57.38 3mhh h ASP 70 Cb 0.82 0.27 -0.12 0.00 1.72 0.00 0.00 39.33 42.02 3mhh h ASP 70 CO 0.00 -0.13 -0.40 -1.59 -2.88 0.00 0.00 179.24 174.24 3mhh s LYS 71 N -6.20 1.44 1.06 0.28 -2.85 -1.26 -5.15 119.74 107.05 3mhh s LYS 71 Ca -0.14 -1.55 -0.11 0.00 -1.00 0.00 0.00 55.97 53.16 3mhh s LYS 71 Cb 0.16 0.36 0.23 0.00 -2.06 0.00 0.00 37.83 36.52 3mhh s LYS 71 CO 0.72 -0.54 1.08 -2.14 0.10 0.00 0.00 175.35 174.57 3mhh s PRO 72 N -3.93 -0.10 -0.07 1.78 0.02 -1.26 -4.85 135.00 126.59 3mhh s PRO 72 Ca 0.33 1.22 -0.29 0.00 0.02 0.00 0.00 61.00 62.27 3mhh s PRO 72 Cb 0.03 -1.62 -0.07 0.00 0.02 0.00 0.00 34.50 32.86 3mhh s PRO 72 CO 0.13 -3.29 1.98 -1.50 -0.33 0.00 0.00 177.00 174.00 3mhh s ILE 73 N -2.52 3.13 -0.48 2.83 1.10 -1.26 -4.92 121.20 119.08 3mhh s ILE 73 Ca 0.68 0.15 -0.28 0.00 -0.51 0.00 0.00 60.65 60.68 3mhh s ILE 73 Cb -0.24 -3.12 0.03 0.00 0.15 0.00 0.00 42.46 39.28 3mhh s ILE 73 CO 0.62 -0.04 1.11 -1.10 -2.11 0.00 0.00 174.94 173.42 3mhh s GLN 74 N 5.01 3.69 0.26 3.50 -0.21 -1.26 -5.00 119.66 125.66 3mhh s GLN 74 Ca 0.89 0.50 -0.17 0.00 0.02 0.00 0.00 55.36 56.60 3mhh s GLN 74 Cb -0.37 -3.91 0.01 0.00 1.00 0.00 0.00 33.01 29.73 3mhh s GLN 74 CO 0.38 -1.36 0.59 1.52 -2.12 0.00 0.00 175.29 174.29 3mhh s TYR 75 N 4.36 0.10 0.15 0.91 1.13 -1.26 -4.15 117.35 118.59 3mhh s TYR 75 Ca 0.46 -0.51 0.03 0.00 -1.41 0.00 0.00 57.07 55.64 3mhh s TYR 75 Cb -0.07 0.44 -0.05 0.00 -1.10 0.00 0.00 41.96 41.18 3mhh s TYR 75 CO 0.31 -1.11 -0.05 1.03 -2.51 0.00 0.00 175.55 173.22 3mhh s ARG 76 N -3.97 1.06 -0.18 -3.49 0.52 -0.75 -4.95 118.95 107.19 3mhh s ARG 76 Ca 0.17 -1.48 -0.01 0.00 -0.52 0.00 0.00 55.73 53.90 3mhh s ARG 76 Cb -0.03 -0.44 -0.00 0.00 0.52 0.00 0.00 34.95 35.00 3mhh s ARG 76 CO 0.08 -0.02 -0.12 0.08 0.02 0.00 0.00 175.30 175.34 3mhh s VAL 77 N -3.49 2.85 0.15 3.52 1.01 -1.26 0.33 120.40 123.51 3mhh s VAL 77 Ca 0.19 -0.69 -0.31 0.00 0.00 0.00 0.00 61.98 61.16 3mhh s VAL 77 Cb 0.04 -2.23 -0.10 0.00 0.00 0.00 0.00 36.38 34.09 3mhh s VAL 77 CO 0.01 0.49 1.65 0.00 0.00 0.00 0.00 175.10 177.25 3mhh n GLU 79 N 4.47 0.08 -0.07 0.00 1.02 -1.26 -0.08 120.64 124.80 3mhh n GLU 79 Ca 0.15 0.10 -0.11 0.00 -0.02 0.00 0.00 57.16 57.28 3mhh n GLU 79 Cb 0.38 -1.60 -0.08 0.00 -0.02 0.00 0.00 31.44 30.12 3mhh n GLU 79 CO 0.00 0.00 0.00 -0.22 1.18 0.00 0.00 177.13 178.09 3mhh h LYS 80 N 0.00 0.00 -0.00 3.49 3.64 -1.99 -3.42 116.57 118.29 3mhh h LYS 80 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 3mhh h LYS 80 Cb 0.54 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.36 3mhh h LYS 80 CO 0.00 0.62 -0.31 0.00 -2.27 0.00 0.00 179.45 177.48 3mhh n GLY 82 N 1.09 0.87 3.77 0.00 0.00 0.89 -5.01 105.19 106.80 3mhh n GLY 82 Ca 0.02 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.64 3mhh n GLY 82 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3mhh s LYS 83 N -0.03 4.18 -0.06 1.61 1.02 -1.26 -4.60 119.74 120.61 3mhh s LYS 83 Ca 0.00 2.22 -0.30 0.00 0.02 0.00 0.00 55.97 57.91 3mhh s LYS 83 Cb 0.00 -2.93 -0.02 0.00 -0.52 0.00 0.00 37.83 34.35 3mhh s LYS 83 CO 0.00 -0.34 1.05 -1.25 -0.92 0.00 0.00 175.35 173.89 3mhh s PRO 84 N -2.01 4.44 -0.13 -1.68 0.04 -1.26 -1.90 135.00 132.51 3mhh s PRO 84 Ca 0.52 1.48 0.02 0.00 0.04 0.00 0.00 61.00 63.07 3mhh s PRO 84 Cb -0.40 -3.51 -0.00 0.00 0.04 0.00 0.00 34.50 30.64 3mhh s PRO 84 CO 0.52 -0.27 -0.20 -0.51 0.04 0.00 0.00 177.00 176.58 3mhh s LEU 85 N 1.72 2.27 0.45 -3.56 1.43 0.15 -4.97 118.68 116.18 3mhh s LEU 85 Ca 0.52 -0.52 -0.25 0.00 -1.03 0.00 0.00 54.13 52.85 3mhh s LEU 85 Cb -0.21 -1.48 -0.08 0.00 0.03 0.00 0.00 46.19 44.45 3mhh s LEU 85 CO 0.22 0.13 1.36 0.00 0.23 0.00 0.00 176.35 178.28 3mhh s ALA 86 N 0.56 3.16 0.28 4.21 0.00 -1.26 -1.81 121.76 126.91 3mhh s ALA 86 Ca -0.12 1.33 0.01 0.00 0.00 0.00 0.00 51.96 53.19 3mhh s ALA 86 Cb -0.16 -3.54 0.67 0.00 0.00 0.00 0.00 23.12 20.09 3mhh s ALA 86 CO 0.04 -1.07 1.66 -0.07 0.00 0.00 0.00 175.76 176.33 3mhh h LEU 87 N 2.29 0.08 0.00 0.00 3.38 -1.95 0.44 115.31 119.55 3mhh h LEU 87 Ca -0.50 0.18 0.00 0.00 0.09 0.00 0.00 57.88 57.64 3mhh h LEU 87 Cb 1.26 0.22 0.00 0.00 0.09 0.00 0.00 40.66 42.24 3mhh h LEU 87 CO 0.61 -0.10 0.00 0.35 0.09 0.00 0.00 178.44 179.39 3mhh n THR 88 N -5.17 0.00 0.16 0.22 -2.24 -1.26 -2.58 114.28 103.41 3mhh n THR 88 Ca 0.20 0.00 0.02 0.00 -2.27 0.00 0.00 64.05 62.00 3mhh n THR 88 Cb 0.64 -0.37 -0.01 0.00 -2.10 0.00 0.00 70.33 68.48 3mhh n THR 88 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3mhh n ALA 89 N -0.77 2.46 0.10 6.98 0.00 0.15 -4.81 120.51 124.62 3mhh n ALA 89 Ca 0.10 -0.20 -0.13 0.00 0.00 0.00 0.00 53.44 53.21 3mhh n ALA 89 Cb 0.05 -0.13 -0.08 0.00 0.00 0.00 0.00 19.45 19.29 3mhh n ALA 89 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 3mhh h ILE 90 N 0.18 0.89 -0.17 0.00 2.04 -1.32 -2.27 117.51 116.87 3mhh h ILE 90 Ca 0.00 -0.75 0.05 0.00 1.00 0.00 0.00 64.86 65.16 3mhh h ILE 90 Cb 0.10 1.32 -0.06 0.00 -0.74 0.00 0.00 36.82 37.44 3mhh h ILE 90 CO 0.00 0.16 -0.28 0.58 0.00 0.00 0.00 178.15 178.62 3mhh h VAL 91 N -0.66 0.35 -0.35 1.67 2.07 -1.87 0.02 116.25 117.48 3mhh h VAL 91 Ca -0.03 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.48 3mhh h VAL 91 Cb 0.47 0.35 -0.02 0.00 -1.52 0.00 0.00 31.29 30.57 3mhh h VAL 91 CO 0.04 0.00 0.15 0.44 0.02 0.00 0.00 177.57 178.22 3mhh h ASP 92 N -0.33 0.43 0.13 0.57 3.32 -1.89 -0.85 116.42 117.81 3mhh h ASP 92 Ca 0.11 -0.04 -0.12 0.00 0.02 0.00 0.00 57.03 57.01 3mhh h ASP 92 Cb 0.50 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 39.93 3mhh h ASP 92 CO -0.35 0.39 -0.41 -0.74 -1.72 0.00 0.00 179.24 176.41 3mhh h HIS 93 N 0.48 0.42 0.00 4.55 2.76 -0.58 -2.56 115.15 120.22 3mhh h HIS 93 Ca 0.12 -0.12 0.00 0.00 -2.20 0.00 0.00 60.37 58.18 3mhh h HIS 93 Cb 0.08 -0.09 0.00 0.00 1.55 0.00 0.00 27.41 28.95 3mhh h HIS 93 CO 0.00 0.71 0.00 1.28 -1.30 0.00 0.00 177.93 178.62 3mhh n LEU 94 N -4.03 0.15 -0.07 0.26 4.77 -0.14 -3.30 117.00 114.65 3mhh n LEU 94 Ca -0.01 0.53 -0.12 0.00 -0.03 0.00 0.00 56.01 56.37 3mhh n LEU 94 Cb 0.49 -0.49 -0.15 0.00 -2.33 0.00 0.00 43.42 40.94 3mhh n LEU 94 CO 0.43 -0.21 -0.97 -0.62 -1.33 0.00 0.00 177.39 174.69 3mhh n GLU 95 N -1.66 0.67 0.00 3.23 4.71 -0.98 -5.09 120.64 121.53 3mhh n GLU 95 Ca 0.05 0.13 0.06 0.00 -0.01 0.00 0.00 57.16 57.38 3mhh n GLU 95 Cb 0.25 -1.62 0.33 0.00 -1.01 0.00 0.00 31.44 29.39 3mhh n GLU 95 CO 0.00 0.00 0.00 0.27 0.09 0.00 0.00 177.13 177.49