#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hab n HIS 2 N 0.00 0.00 -0.78 6.34 8.25 -1.26 -4.66 115.22 123.11 1hab n HIS 2 Ca 0.00 0.00 0.09 0.00 -0.26 0.00 0.00 57.72 57.55 1hab n HIS 2 Cb 0.00 0.00 -0.05 0.00 1.12 0.00 0.00 29.99 31.06 1hab n HIS 2 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1hab n LEU 3 N -1.68 -0.55 0.00 2.41 4.32 -1.26 -4.92 117.00 115.32 1hab n LEU 3 Ca 0.00 1.29 -0.14 0.00 -0.02 0.00 0.00 56.01 57.14 1hab n LEU 3 Cb 0.00 -1.74 0.06 0.00 -1.62 0.00 0.00 43.42 40.12 1hab n LEU 3 CO 0.00 -1.20 0.31 0.35 -1.22 0.00 0.00 177.39 175.62 1hab n THR 4 N -3.29 0.00 0.00 -5.08 -2.24 -1.26 -4.86 114.28 97.55 1hab n THR 4 Ca -0.05 -1.23 0.00 0.00 -2.27 0.00 0.00 64.05 60.50 1hab n THR 4 Cb 0.37 -0.83 0.00 0.00 -2.10 0.00 0.00 70.33 67.77 1hab n THR 4 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 1hab n PRO 5 N -2.04 0.00 0.13 -0.78 -0.01 -1.26 -0.55 135.00 130.49 1hab n PRO 5 Ca 0.11 0.33 0.01 0.00 -0.01 0.00 0.00 63.50 63.95 1hab n PRO 5 Cb 0.41 -1.05 0.05 0.00 -0.01 0.00 0.00 33.50 32.90 1hab n PRO 5 CO 0.00 0.00 0.00 -0.85 -0.01 0.00 0.00 175.50 174.64 1hab n GLU 6 N -1.50 0.02 0.00 -0.52 0.00 -1.26 0.25 120.64 117.63 1hab n GLU 6 Ca 0.00 0.40 0.00 0.00 0.00 0.00 0.00 57.16 57.56 1hab n GLU 6 Cb 0.00 -2.19 0.00 0.00 0.00 0.00 0.00 31.44 29.25 1hab n GLU 6 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 1hab n GLU 7 N -1.65 0.00 -0.38 3.44 1.02 -1.19 -3.48 120.64 118.40 1hab n GLU 7 Ca -0.00 0.16 0.35 0.00 -0.02 0.00 0.00 57.16 57.65 1hab n GLU 7 Cb 0.63 -0.58 0.54 0.00 -0.02 0.00 0.00 31.44 32.00 1hab n GLU 7 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 1hab n LYS 8 N -1.33 0.01 0.00 3.49 0.00 0.68 -0.83 118.16 120.18 1hab n LYS 8 Ca 0.00 0.96 0.00 0.00 0.00 0.00 0.00 58.31 59.27 1hab n LYS 8 Cb 0.00 -2.33 0.00 0.00 0.00 0.00 0.00 35.03 32.70 1hab n LYS 8 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1hab n SER 9 N -3.36 0.00 0.30 3.14 2.88 0.22 -2.82 113.62 113.98 1hab n SER 9 Ca 0.29 0.66 0.13 0.00 -1.33 0.00 0.00 58.87 58.62 1hab n SER 9 Cb 1.60 -0.48 0.62 0.00 -0.75 0.00 0.00 64.21 65.20 1hab n SER 9 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1hab h ALA 10 N -2.00 1.60 0.30 -1.46 0.00 -1.01 0.87 119.26 117.56 1hab h ALA 10 Ca 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1hab h ALA 10 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1hab h ALA 10 CO 0.00 -0.55 -0.15 0.28 0.00 0.00 0.00 179.25 178.83 1hab h VAL 11 N 0.00 0.00 -1.06 0.00 2.07 -1.55 -2.65 116.25 113.06 1hab h VAL 11 Ca 0.03 -0.51 0.34 0.00 0.82 0.00 0.00 66.70 67.38 1hab h VAL 11 Cb 1.06 0.00 -0.14 0.00 -1.52 0.00 0.00 31.29 30.69 1hab h VAL 11 CO -0.00 0.00 0.63 0.74 0.02 0.00 0.00 177.57 178.96 1hab h THR 12 N -0.92 0.28 0.87 2.57 2.02 -0.49 0.11 112.91 117.36 1hab h THR 12 Ca -0.04 -0.09 -0.04 0.00 0.77 0.00 0.00 66.41 67.00 1hab h THR 12 Cb 0.31 -0.02 0.01 0.00 -1.74 0.00 0.00 68.15 66.71 1hab h THR 12 CO 0.07 0.05 -0.42 0.00 0.37 0.00 0.00 175.52 175.59 1hab h ALA 13 N 1.79 -1.27 -0.91 6.16 0.00 0.67 -2.76 119.26 122.94 1hab h ALA 13 Ca 0.74 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 55.38 1hab h ALA 13 Cb 1.84 0.45 -0.04 0.00 0.00 0.00 0.00 17.79 20.04 1hab h ALA 13 CO -0.55 -1.18 0.52 1.25 0.00 0.00 0.00 179.25 179.29 1hab h LEU 14 N -1.22 1.11 -1.77 0.00 7.12 -0.84 -1.52 115.31 118.20 1hab h LEU 14 Ca -0.12 -0.08 0.06 0.00 0.13 0.00 0.00 57.88 57.87 1hab h LEU 14 Cb 0.90 -0.28 -0.02 0.00 -0.53 0.00 0.00 40.66 40.73 1hab h LEU 14 CO 0.20 0.87 0.28 -0.25 -0.13 0.00 0.00 178.44 179.41 1hab h TRP 15 N 1.26 0.29 -0.78 1.25 2.91 -0.78 0.41 115.95 120.51 1hab h TRP 15 Ca 0.32 0.01 0.08 0.00 1.13 0.00 0.00 58.89 60.43 1hab h TRP 15 Cb -0.01 -0.09 -0.05 0.00 -0.51 0.00 0.00 29.16 28.49 1hab h TRP 15 CO 0.01 0.15 0.51 0.78 -1.03 0.00 0.00 178.44 178.86 1hab h GLY 16 N 0.29 1.04 0.80 2.65 0.00 -0.97 0.19 103.07 107.06 1hab h GLY 16 Ca 0.18 -0.31 0.00 0.00 0.00 0.00 0.00 47.33 47.20 1hab h GLY 16 CO -0.04 0.21 0.00 0.28 0.00 0.00 0.00 176.54 176.99 1hab n LYS 17 N -4.49 1.05 -2.57 4.80 4.01 0.14 -4.87 118.16 116.22 1hab n LYS 17 Ca 0.12 -0.07 -0.43 0.00 -0.51 0.00 0.00 58.31 57.43 1hab n LYS 17 Cb 0.27 -1.45 -0.02 0.00 -0.51 0.00 0.00 35.03 33.32 1hab n LYS 17 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 1hab s VAL 18 N -2.00 4.53 -0.54 -0.18 1.01 0.65 -4.97 120.40 118.91 1hab s VAL 18 Ca 0.43 1.84 -0.29 0.00 0.00 0.00 0.00 61.98 63.96 1hab s VAL 18 Cb 0.20 -4.18 0.03 0.00 0.00 0.00 0.00 36.38 32.42 1hab s VAL 18 CO 0.33 -0.11 1.17 0.21 0.00 0.00 0.00 175.10 176.70 1hab s ASN 19 N 1.43 6.52 0.18 3.32 3.84 -1.26 -4.89 114.94 124.08 1hab s ASN 19 Ca 0.49 0.25 -0.13 0.00 0.21 0.00 0.00 52.86 53.68 1hab s ASN 19 Cb -0.19 -2.55 0.08 0.00 -0.55 0.00 0.00 41.25 38.04 1hab s ASN 19 CO 0.13 -1.39 1.83 -0.37 -2.79 0.00 0.00 177.10 174.51 1hab h VAL 20 N 6.19 1.15 0.00 -5.21 -1.51 -1.95 -1.88 116.25 113.05 1hab h VAL 20 Ca -0.24 -0.31 -0.00 0.00 -1.23 0.00 0.00 66.70 64.92 1hab h VAL 20 Cb 1.06 0.35 -0.00 0.00 -2.13 0.00 0.00 31.29 30.57 1hab h VAL 20 CO 1.16 0.15 -0.01 0.44 -1.23 0.00 0.00 177.57 178.09 1hab h ASP 21 N 0.76 0.00 0.00 4.19 5.19 -1.98 -3.28 116.42 121.30 1hab h ASP 21 Ca 0.20 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.61 1hab h ASP 21 Cb -0.06 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.45 1hab h ASP 21 CO -0.04 0.01 -0.33 -0.62 -3.12 0.00 0.00 179.24 175.14 1hab n GLU 22 N -3.65 0.25 -0.32 3.56 -0.58 -0.92 -4.56 120.64 114.41 1hab n GLU 22 Ca -0.03 0.34 0.21 0.00 -0.42 0.00 0.00 57.16 57.26 1hab n GLU 22 Cb 0.09 -1.20 0.40 0.00 -0.57 0.00 0.00 31.44 30.16 1hab n GLU 22 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1hab n VAL 23 N -3.53 -0.40 -0.09 2.62 0.31 -0.75 -0.96 118.33 115.53 1hab n VAL 23 Ca -0.05 2.05 -0.06 0.00 -0.01 0.00 0.00 64.34 66.27 1hab n VAL 23 Cb 0.17 -3.12 -0.00 0.00 -0.91 0.00 0.00 33.84 29.98 1hab n VAL 23 CO 0.00 0.00 0.00 1.23 -1.32 0.00 0.00 176.83 176.74 1hab h GLY 24 N 0.00 0.10 1.47 2.92 0.00 -1.77 -0.19 103.07 105.61 1hab h GLY 24 Ca 0.68 0.19 -0.19 0.00 0.00 0.00 0.00 47.33 48.01 1hab h GLY 24 CO -0.84 -0.17 -0.72 -1.33 0.00 0.00 0.00 176.54 173.49 1hab h GLY 25 N -0.10 0.58 0.66 4.60 0.00 -1.27 0.19 103.07 107.73 1hab h GLY 25 Ca 0.17 -0.80 0.04 0.00 0.00 0.00 0.00 47.33 46.74 1hab h GLY 25 CO -0.39 0.71 0.06 0.83 0.00 0.00 0.00 176.54 177.75 1hab h GLU 26 N 0.36 0.17 0.42 4.80 5.08 -0.76 0.23 114.58 124.89 1hab h GLU 26 Ca -0.03 -0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.30 1hab h GLU 26 Cb 1.30 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.52 1hab h GLU 26 CO 0.13 0.11 -0.20 0.00 -1.00 0.00 0.00 179.01 178.05 1hab h ALA 27 N 1.22 -0.57 -0.12 3.43 0.00 -0.86 0.65 119.26 123.01 1hab h ALA 27 Ca 0.14 -0.16 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 1hab h ALA 27 Cb 0.14 0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1hab h ALA 27 CO -0.18 -0.76 -0.25 1.25 0.00 0.00 0.00 179.25 179.32 1hab h LEU 28 N -0.69 0.21 0.36 0.00 5.85 -0.51 -1.51 115.31 119.01 1hab h LEU 28 Ca -0.06 -0.06 -0.02 0.00 0.84 0.00 0.00 57.88 58.58 1hab h LEU 28 Cb 0.50 -0.06 0.00 0.00 0.37 0.00 0.00 40.66 41.48 1hab h LEU 28 CO 0.10 0.47 -0.17 1.23 -0.34 0.00 0.00 178.44 179.72 1hab h GLY 29 N 0.94 -0.51 1.99 3.75 0.00 -0.01 -2.54 103.07 106.69 1hab h GLY 29 Ca 0.03 0.19 0.00 0.00 0.00 0.00 0.00 47.33 47.55 1hab h GLY 29 CO 0.04 -0.18 0.00 3.21 0.00 0.00 0.00 176.54 179.61 1hab h ARG 30 N -0.77 0.00 -0.36 4.80 3.08 0.81 -0.85 114.38 121.10 1hab h ARG 30 Ca -0.05 0.00 -0.05 0.00 0.07 0.00 0.00 59.98 59.95 1hab h ARG 30 Cb 0.52 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.55 1hab h ARG 30 CO 0.08 0.00 0.01 1.25 -1.07 0.00 0.00 179.97 180.24 1hab h LEU 31 N 0.00 0.61 -0.99 3.04 5.85 -0.98 0.39 115.31 123.23 1hab h LEU 31 Ca 0.00 -0.30 0.00 0.00 0.84 0.00 0.00 57.88 58.42 1hab h LEU 31 Cb 0.01 -0.16 0.00 0.00 0.37 0.00 0.00 40.66 40.87 1hab h LEU 31 CO -0.00 0.76 0.00 -0.07 -0.34 0.00 0.00 178.44 178.79 1hab h LEU 32 N 0.44 0.00 0.00 2.25 3.38 -0.80 -1.68 115.31 118.90 1hab h LEU 32 Ca 0.10 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.95 1hab h LEU 32 Cb 0.44 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.17 1hab h LEU 32 CO 0.02 0.00 -0.81 0.58 0.09 0.00 0.00 178.44 178.32 1hab h VAL 33 N 0.00 0.74 -0.07 1.22 2.07 -0.11 -3.30 116.25 116.80 1hab h VAL 33 Ca 0.00 -1.82 -0.08 0.00 0.82 0.00 0.00 66.70 65.62 1hab h VAL 33 Cb 0.54 1.66 -0.01 0.00 -1.52 0.00 0.00 31.29 31.96 1hab h VAL 33 CO 0.00 0.25 -0.32 0.58 0.02 0.00 0.00 177.57 178.10 1hab h VAL 34 N -1.00 1.26 -2.09 2.57 2.07 -0.35 -3.31 116.25 115.40 1hab h VAL 34 Ca -0.19 -1.22 -0.55 0.00 0.82 0.00 0.00 66.70 65.56 1hab h VAL 34 Cb 0.97 1.56 -0.41 0.00 -1.52 0.00 0.00 31.29 31.88 1hab h VAL 34 CO -0.11 0.36 -0.83 -1.22 0.02 0.00 0.00 177.57 175.79 1hab n TYR 35 N -4.12 2.79 -0.67 1.57 4.01 -0.63 -4.96 117.16 115.14 1hab n TYR 35 Ca -0.01 -3.82 0.52 0.00 -0.16 0.00 0.00 57.90 54.42 1hab n TYR 35 Cb 0.39 -0.43 0.82 0.00 -0.31 0.00 0.00 39.34 39.81 1hab n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1hab h PRO 36 N 2.95 0.00 0.00 -0.72 0.13 -1.65 0.39 132.00 133.10 1hab h PRO 36 Ca 0.13 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.25 1hab h PRO 36 Cb 0.70 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.83 1hab h PRO 36 CO 0.72 0.00 -0.02 0.11 -0.23 0.00 0.00 178.00 178.58 1hab h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -2.06 115.95 113.62 1hab h TRP 37 Ca 0.90 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.88 1hab h TRP 37 Cb 3.62 0.00 0.00 0.00 0.08 0.00 0.00 29.16 32.86 1hab h TRP 37 CO 0.00 0.02 0.00 1.79 0.09 0.00 0.00 178.44 180.34 1hab h THR 38 N 0.00 0.00 -0.44 0.12 1.35 -0.52 -2.70 112.91 110.72 1hab h THR 38 Ca -0.00 -0.17 0.13 0.00 -0.55 0.00 0.00 66.41 65.82 1hab h THR 38 Cb 0.07 1.08 -0.02 0.00 -1.73 0.00 0.00 68.15 67.56 1hab h THR 38 CO 0.00 0.00 0.35 1.56 -0.25 0.00 0.00 175.52 177.18 1hab h GLN 39 N 0.00 0.00 -1.01 4.72 4.20 -1.57 -2.07 115.11 119.39 1hab h GLN 39 Ca 0.00 0.00 0.24 0.00 0.06 0.00 0.00 58.65 58.95 1hab h GLN 39 Cb 0.18 0.00 -0.09 0.00 0.30 0.00 0.00 27.48 27.87 1hab h GLN 39 CO 0.00 0.00 0.64 -0.09 -0.67 0.00 0.00 178.83 178.71 1hab h ARG 40 N 0.00 0.47 0.00 1.46 2.43 -1.69 0.54 114.38 117.59 1hab h ARG 40 Ca 0.21 -0.03 -0.08 0.00 -0.81 0.00 0.00 59.98 59.27 1hab h ARG 40 Cb 0.91 -0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 30.34 1hab h ARG 40 CO -0.00 0.31 -0.40 0.74 -1.51 0.00 0.00 179.97 179.11 1hab h PHE 41 N 0.49 0.00 -0.45 2.20 0.04 -1.62 -3.29 116.94 114.32 1hab h PHE 41 Ca 0.58 0.00 -0.26 0.00 2.80 0.00 0.00 57.97 61.08 1hab h PHE 41 Cb 1.30 0.00 -0.16 0.00 2.20 0.00 0.00 35.95 39.29 1hab h PHE 41 CO -0.00 0.40 -0.12 1.19 -0.60 0.00 0.00 178.31 179.18 1hab n PHE 42 N -3.54 1.44 -0.14 -0.55 3.72 0.18 -4.77 117.46 113.80 1hab n PHE 42 Ca -0.00 -1.80 -0.03 0.00 -0.05 0.00 0.00 57.45 55.57 1hab n PHE 42 Cb 0.53 -0.54 0.05 0.00 -0.94 0.00 0.00 39.48 38.58 1hab n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1hab h GLU 43 N 1.22 0.18 0.00 -1.08 5.08 -1.51 -1.27 114.58 117.20 1hab h GLU 43 Ca 0.27 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.62 1hab h GLU 43 Cb 1.58 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.79 1hab h GLU 43 CO 0.52 0.12 0.22 0.66 -1.00 0.00 0.00 179.01 179.52 1hab h SER 44 N 0.18 0.00 0.52 1.42 4.64 -1.90 -3.16 113.55 115.25 1hab h SER 44 Ca 0.23 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.55 1hab h SER 44 Cb 0.32 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.41 1hab h SER 44 CO -0.33 0.00 0.00 -0.26 -0.87 0.00 0.00 176.83 175.37 1hab h PHE 45 N 0.00 0.00 0.00 4.77 -1.00 -1.61 -3.49 116.94 115.61 1hab h PHE 45 Ca 0.00 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.78 1hab h PHE 45 Cb 0.43 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.99 1hab h PHE 45 CO 0.00 0.00 0.00 0.41 -1.61 0.00 0.00 178.31 177.11 1hab n GLY 46 N -0.50 0.24 3.66 -1.45 0.00 -1.20 -4.71 105.19 101.24 1hab n GLY 46 Ca -0.01 -1.72 -0.41 0.00 0.00 0.00 0.00 46.02 43.88 1hab n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1hab s ASP 47 N -4.00 6.84 -0.00 1.61 2.15 -1.26 -4.80 116.67 117.21 1hab s ASP 47 Ca 0.00 1.03 0.00 0.00 0.43 0.00 0.00 52.55 54.01 1hab s ASP 47 Cb 0.00 -2.41 0.00 0.00 -0.30 0.00 0.00 42.92 40.21 1hab s ASP 47 CO 0.00 -0.38 0.86 0.18 -0.17 0.00 0.00 175.17 175.67 1hab n LEU 48 N 5.30 1.45 -0.33 -1.34 4.77 -1.26 -4.06 117.00 121.54 1hab n LEU 48 Ca 0.03 -1.46 0.27 0.00 -0.03 0.00 0.00 56.01 54.81 1hab n LEU 48 Cb 0.49 -0.00 0.51 0.00 -2.33 0.00 0.00 43.42 42.08 1hab n LEU 48 CO 0.47 0.36 1.05 0.28 -1.33 0.00 0.00 177.39 178.22 1hab h SER 49 N 0.00 0.30 -5.48 -1.43 0.02 -1.93 -3.42 113.55 101.60 1hab h SER 49 Ca 0.00 0.23 -0.20 0.00 -0.84 0.00 0.00 61.79 60.98 1hab h SER 49 Cb 0.65 0.24 -0.12 0.00 0.14 0.00 0.00 62.40 63.31 1hab h SER 49 CO 0.00 -0.31 -0.36 0.42 -1.14 0.00 0.00 176.83 175.44 1hab s THR 50 N -5.64 0.00 0.08 -2.27 -4.23 -1.26 -5.00 115.64 97.32 1hab s THR 50 Ca -0.10 -1.73 -0.22 0.00 -1.18 0.00 0.00 61.69 58.47 1hab s THR 50 Cb 0.32 -2.42 -0.13 0.00 1.34 0.00 0.00 72.50 71.61 1hab s THR 50 CO 0.78 0.00 1.64 -0.65 -0.54 0.00 0.00 174.62 175.85 1hab h PRO 51 N 2.37 0.13 -0.78 3.99 0.11 -1.98 0.60 132.00 136.44 1hab h PRO 51 Ca -0.30 -0.02 -0.02 0.00 0.11 0.00 0.00 66.00 65.77 1hab h PRO 51 Cb 1.25 -0.02 -0.04 0.00 0.11 0.00 0.00 31.00 32.30 1hab h PRO 51 CO 0.43 0.21 0.42 -0.44 -0.21 0.00 0.00 178.00 178.41 1hab h ASP 52 N 0.01 0.97 -0.05 -2.05 5.19 -1.96 2.04 116.42 120.58 1hab h ASP 52 Ca 0.03 -0.10 0.02 0.00 -0.62 0.00 0.00 57.03 56.36 1hab h ASP 52 Cb 0.13 -0.25 -0.02 0.00 0.18 0.00 0.00 39.33 39.37 1hab h ASP 52 CO -0.00 0.79 -0.05 0.00 -3.12 0.00 0.00 179.24 176.86 1hab h ALA 53 N 1.22 -0.01 -0.17 3.45 0.00 -1.45 0.17 119.26 122.48 1hab h ALA 53 Ca 0.27 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.18 1hab h ALA 53 Cb 0.04 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1hab h ALA 53 CO -0.04 -0.53 0.01 0.28 0.00 0.00 0.00 179.25 178.97 1hab h VAL 54 N -0.06 1.24 -0.04 0.00 2.07 0.93 -0.58 116.25 119.81 1hab h VAL 54 Ca 0.04 -0.79 0.01 0.00 0.82 0.00 0.00 66.70 66.78 1hab h VAL 54 Cb 0.11 1.44 -0.00 0.00 -1.52 0.00 0.00 31.29 31.32 1hab h VAL 54 CO -0.09 0.24 0.10 0.24 0.02 0.00 0.00 177.57 178.08 1hab h MET 55 N 0.05 0.00 -0.01 1.57 2.07 0.36 -2.47 114.93 116.50 1hab h MET 55 Ca 0.05 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.68 1hab h MET 55 Cb 0.35 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 30.08 1hab h MET 55 CO 0.01 0.00 -0.18 0.41 1.07 0.00 0.00 176.91 178.22 1hab n GLY 56 N -1.23 -0.17 3.73 8.32 0.00 0.56 -4.94 105.19 111.45 1hab n GLY 56 Ca -0.02 -0.32 -0.42 0.00 0.00 0.00 0.00 46.02 45.27 1hab n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1hab s ASN 57 N -1.33 6.54 0.24 1.61 3.84 -0.29 -4.91 114.94 120.64 1hab s ASN 57 Ca 0.10 2.72 0.10 0.00 0.21 0.00 0.00 52.86 55.99 1hab s ASN 57 Cb 0.09 -2.61 0.23 0.00 -0.55 0.00 0.00 41.25 38.41 1hab s ASN 57 CO 0.25 -0.83 1.54 1.55 -2.79 0.00 0.00 177.10 176.81 1hab h PRO 58 N 6.04 0.00 -0.32 0.43 0.13 -1.91 -1.43 132.00 134.95 1hab h PRO 58 Ca -0.44 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 64.60 1hab h PRO 58 Cb 1.21 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.32 1hab h PRO 58 CO 0.87 0.70 -0.19 0.87 -0.23 0.00 0.00 178.00 180.01 1hab h LYS 59 N 0.00 0.59 -0.10 0.86 1.79 -1.91 0.15 116.57 117.95 1hab h LYS 59 Ca -0.01 -0.21 -0.02 0.00 -2.18 0.00 0.00 60.65 58.24 1hab h LYS 59 Cb 1.25 -0.04 -0.00 0.00 -1.58 0.00 0.00 32.23 31.86 1hab h LYS 59 CO 0.09 0.75 0.00 0.28 -1.08 0.00 0.00 179.45 179.49 1hab h VAL 60 N 0.53 1.25 -0.76 0.50 2.07 -1.81 -1.27 116.25 116.76 1hab h VAL 60 Ca 0.08 -0.80 -0.05 0.00 0.82 0.00 0.00 66.70 66.76 1hab h VAL 60 Cb 0.63 1.58 -0.03 0.00 -1.52 0.00 0.00 31.29 31.94 1hab h VAL 60 CO 0.04 0.23 0.27 0.50 0.02 0.00 0.00 177.57 178.63 1hab h LYS 61 N -0.09 1.15 -0.43 1.57 3.64 -0.96 -2.10 116.57 119.35 1hab h LYS 61 Ca 0.03 -0.22 -0.09 0.00 -1.27 0.00 0.00 60.65 59.10 1hab h LYS 61 Cb 0.35 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 31.98 1hab h LYS 61 CO 0.01 0.96 -0.07 0.00 -2.27 0.00 0.00 179.45 178.07 1hab h ALA 62 N 1.18 0.59 -0.44 5.00 0.00 -0.62 -2.63 119.26 122.34 1hab h ALA 62 Ca 0.25 -0.31 -0.09 0.00 0.00 0.00 0.00 54.91 54.76 1hab h ALA 62 Cb 0.26 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 1hab h ALA 62 CO -0.01 0.45 -0.08 1.25 0.00 0.00 0.00 179.25 180.85 1hab h HIS 63 N 0.64 0.84 -0.98 0.00 -0.00 -1.08 -1.91 115.15 112.67 1hab h HIS 63 Ca 0.11 -0.14 0.16 0.00 -0.00 0.00 0.00 60.37 60.50 1hab h HIS 63 Cb 0.59 -0.22 -0.09 0.00 -0.00 0.00 0.00 27.41 27.69 1hab h HIS 63 CO 0.05 0.82 0.62 0.78 -0.00 0.00 0.00 177.93 180.19 1hab h GLY 64 N 0.97 1.60 0.99 5.26 0.00 -1.15 0.49 103.07 111.23 1hab h GLY 64 Ca 0.12 -0.36 0.00 0.00 0.00 0.00 0.00 47.33 47.09 1hab h GLY 64 CO 0.03 0.04 0.20 0.50 0.00 0.00 0.00 176.54 177.31 1hab h LYS 65 N 0.81 0.41 -0.14 4.80 1.57 -0.98 0.20 116.57 123.25 1hab h LYS 65 Ca 0.53 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 59.31 1hab h LYS 65 Cb 0.76 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.95 1hab h LYS 65 CO -0.30 0.29 -0.08 0.87 -0.57 0.00 0.00 179.45 179.66 1hab h LYS 66 N 0.41 -0.07 0.18 3.15 6.56 -1.05 0.02 116.57 125.77 1hab h LYS 66 Ca 0.11 0.00 -0.00 0.00 -1.06 0.00 0.00 60.65 59.71 1hab h LYS 66 Cb -0.02 0.02 -0.01 0.00 -0.57 0.00 0.00 32.23 31.64 1hab h LYS 66 CO -0.02 -0.05 -0.14 0.28 -2.06 0.00 0.00 179.45 177.46 1hab h VAL 67 N -0.07 0.69 -0.40 0.50 2.07 -0.23 -1.47 116.25 117.34 1hab h VAL 67 Ca 0.08 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.65 1hab h VAL 67 Cb 0.19 0.69 -0.02 0.00 -1.52 0.00 0.00 31.29 30.63 1hab h VAL 67 CO -0.18 0.00 0.27 0.25 0.02 0.00 0.00 177.57 177.93 1hab h LEU 68 N -0.33 0.29 0.06 2.57 6.46 -0.79 -1.58 115.31 122.00 1hab h LEU 68 Ca -0.01 -0.00 0.01 0.00 -0.12 0.00 0.00 57.88 57.76 1hab h LEU 68 Cb 0.30 -0.06 -0.02 0.00 -0.73 0.00 0.00 40.66 40.14 1hab h LEU 68 CO -0.01 0.20 -0.12 1.23 -0.62 0.00 0.00 178.44 179.12 1hab h GLY 69 N 0.34 -0.19 0.56 3.75 0.00 0.08 -1.91 103.07 105.68 1hab h GLY 69 Ca 0.17 0.13 0.16 0.00 0.00 0.00 0.00 47.33 47.79 1hab h GLY 69 CO -0.04 -0.12 0.54 0.00 0.00 0.00 0.00 176.54 176.93 1hab h ALA 70 N 0.68 2.05 0.00 3.60 0.00 -0.91 1.55 119.26 126.23 1hab h ALA 70 Ca 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 1hab h ALA 70 Cb 0.25 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1hab h ALA 70 CO -0.07 -0.28 -0.02 0.74 0.00 0.00 0.00 179.25 179.62 1hab h PHE 71 N 0.50 0.00 0.09 0.00 0.04 -0.96 -1.74 116.94 114.87 1hab h PHE 71 Ca 0.41 0.00 -0.17 0.00 2.80 0.00 0.00 57.97 61.01 1hab h PHE 71 Cb 0.87 0.00 0.01 0.00 2.20 0.00 0.00 35.95 39.03 1hab h PHE 71 CO -0.00 0.02 -0.82 0.77 -0.60 0.00 0.00 178.31 177.67 1hab h SER 72 N 0.00 0.31 -0.77 2.17 0.02 0.29 0.23 113.55 115.80 1hab h SER 72 Ca -0.00 -0.90 0.01 0.00 -0.84 0.00 0.00 61.79 60.06 1hab h SER 72 Cb 0.50 -0.10 -0.04 0.00 0.14 0.00 0.00 62.40 62.91 1hab h SER 72 CO 0.00 1.37 0.51 0.44 -1.14 0.00 0.00 176.83 178.02 1hab h ASP 73 N -0.54 0.88 0.16 3.07 3.32 -1.17 -1.84 116.42 120.30 1hab h ASP 73 Ca -0.17 -0.02 -0.00 0.00 0.02 0.00 0.00 57.03 56.86 1hab h ASP 73 Cb 1.50 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 40.83 1hab h ASP 73 CO 0.07 0.64 -0.12 1.23 -1.72 0.00 0.00 179.24 179.34 1hab h GLY 74 N 1.04 -0.27 0.83 2.75 0.00 -1.31 -2.16 103.07 103.96 1hab h GLY 74 Ca 0.28 0.13 0.17 0.00 0.00 0.00 0.00 47.33 47.91 1hab h GLY 74 CO -0.06 -0.12 0.42 1.41 0.00 0.00 0.00 176.54 178.19 1hab h LEU 75 N -0.28 0.00 -0.07 3.11 -0.00 -0.12 0.25 115.31 118.20 1hab h LEU 75 Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.87 1hab h LEU 75 Cb 0.25 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.91 1hab h LEU 75 CO -0.00 0.00 -0.15 0.00 -0.00 0.00 0.00 178.44 178.29 1hab n ALA 76 N -2.64 2.75 -2.74 1.53 0.00 -0.85 -4.16 120.51 114.39 1hab n ALA 76 Ca 0.11 -0.21 -0.04 0.00 0.00 0.00 0.00 53.44 53.30 1hab n ALA 76 Cb 0.66 -1.35 0.04 0.00 0.00 0.00 0.00 19.45 18.80 1hab n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1hab n HIS 77 N -1.32 1.37 -0.10 0.00 8.25 0.86 -4.96 115.22 119.32 1hab n HIS 77 Ca 0.09 -2.33 0.25 0.00 -0.26 0.00 0.00 57.72 55.47 1hab n HIS 77 Cb 0.31 -0.27 0.55 0.00 1.12 0.00 0.00 29.99 31.70 1hab n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1hab h LEU 78 N 2.68 0.00 0.00 2.41 3.38 -1.65 -1.12 115.31 121.02 1hab h LEU 78 Ca -0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.88 1hab h LEU 78 Cb 1.26 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.01 1hab h LEU 78 CO 0.31 0.00 -0.18 0.44 0.09 0.00 0.00 178.44 179.10 1hab h ASP 79 N 0.00 0.00 0.00 -0.43 3.32 -1.89 0.80 116.42 118.22 1hab h ASP 79 Ca 0.38 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.43 1hab h ASP 79 Cb 2.26 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.81 1hab h ASP 79 CO -0.00 0.31 0.00 -3.20 -1.72 0.00 0.00 179.24 174.62 1hab n ASN 80 N -3.27 2.02 -0.32 6.45 5.15 -0.48 -4.09 115.26 120.71 1hab n ASN 80 Ca -0.03 -1.34 0.21 0.00 -0.60 0.00 0.00 54.58 52.83 1hab n ASN 80 Cb 0.09 -0.40 0.47 0.00 -0.53 0.00 0.00 39.78 39.42 1hab n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1hab h LEU 81 N 2.62 0.51 0.29 1.20 4.07 -1.55 0.93 115.31 123.38 1hab h LEU 81 Ca 0.00 0.09 -0.01 0.00 0.08 0.00 0.00 57.88 58.04 1hab h LEU 81 Cb 0.47 0.01 -0.00 0.00 1.08 0.00 0.00 40.66 42.21 1hab h LEU 81 CO 0.00 0.11 -0.18 0.50 -1.08 0.00 0.00 178.44 177.79 1hab h LYS 82 N 0.46 -0.44 -0.30 1.13 3.64 -1.89 0.50 116.57 119.67 1hab h LYS 82 Ca 0.59 0.03 -0.16 0.00 -1.27 0.00 0.00 60.65 59.85 1hab h LYS 82 Cb 1.39 0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 33.30 1hab h LYS 82 CO -0.32 -0.30 -0.44 0.78 -2.27 0.00 0.00 179.45 176.90 1hab h GLY 83 N -0.46 0.83 0.86 5.01 0.00 -1.30 -1.91 103.07 106.11 1hab h GLY 83 Ca -0.03 -0.88 0.02 0.00 0.00 0.00 0.00 47.33 46.44 1hab h GLY 83 CO 0.03 0.79 0.09 -0.84 0.00 0.00 0.00 176.54 176.61 1hab h THR 84 N 0.61 0.97 -0.13 4.70 2.02 0.22 -2.63 112.91 118.67 1hab h THR 84 Ca 0.04 -0.07 0.00 0.00 0.77 0.00 0.00 66.41 67.15 1hab h THR 84 Cb 1.00 0.75 0.00 0.00 -1.74 0.00 0.00 68.15 68.16 1hab h THR 84 CO 0.10 0.04 0.00 0.49 0.37 0.00 0.00 175.52 176.51 1hab n PHE 85 N -5.02 0.16 -0.26 3.16 3.72 0.16 -4.57 117.46 114.82 1hab n PHE 85 Ca -0.02 -0.08 0.05 0.00 -0.05 0.00 0.00 57.45 57.34 1hab n PHE 85 Cb 0.07 0.00 0.18 0.00 -0.94 0.00 0.00 39.48 38.79 1hab n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1hab h ALA 86 N 3.85 1.09 -0.46 4.37 0.00 -0.95 0.30 119.26 127.46 1hab h ALA 86 Ca 0.00 0.10 -0.09 0.00 0.00 0.00 0.00 54.91 54.91 1hab h ALA 86 Cb 0.33 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 1hab h ALA 86 CO 0.00 -0.15 -0.10 1.15 0.00 0.00 0.00 179.25 180.16 1hab h THR 87 N 0.52 1.26 -0.54 0.00 2.02 -1.83 -2.43 112.91 111.90 1hab h THR 87 Ca 0.41 -1.17 -0.08 0.00 0.77 0.00 0.00 66.41 66.34 1hab h THR 87 Cb 0.58 1.01 -0.02 0.00 -1.74 0.00 0.00 68.15 67.97 1hab h THR 87 CO -0.36 0.40 0.01 -0.07 0.37 0.00 0.00 175.52 175.87 1hab h LEU 88 N 0.75 0.89 -0.62 2.58 -0.00 -1.76 -2.52 115.31 114.62 1hab h LEU 88 Ca 0.13 -0.23 0.04 0.00 -0.00 0.00 0.00 57.88 57.81 1hab h LEU 88 Cb 0.59 -0.24 -0.04 0.00 -0.00 0.00 0.00 40.66 40.97 1hab h LEU 88 CO 0.04 0.94 0.37 -1.28 -0.00 0.00 0.00 178.44 178.51 1hab h SER 89 N 0.85 0.59 -0.16 -0.43 0.87 -0.48 0.14 113.55 114.93 1hab h SER 89 Ca 0.16 0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.72 1hab h SER 89 Cb 0.49 -0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 62.33 1hab h SER 89 CO 0.02 0.40 0.07 -0.33 -0.53 0.00 0.00 176.83 176.47 1hab h GLU 90 N 0.72 0.23 -0.14 2.24 5.08 -1.31 0.15 114.58 121.54 1hab h GLU 90 Ca 0.26 -0.03 0.04 0.00 -1.00 0.00 0.00 59.36 58.63 1hab h GLU 90 Cb 0.07 -0.04 -0.04 0.00 0.50 0.00 0.00 28.75 29.23 1hab h GLU 90 CO -0.12 0.27 -0.13 1.25 -1.00 0.00 0.00 179.01 179.28 1hab h LEU 91 N 0.12 -0.40 -0.41 1.33 5.85 -0.96 0.30 115.31 121.13 1hab h LEU 91 Ca 0.05 0.08 -0.09 0.00 0.84 0.00 0.00 57.88 58.76 1hab h LEU 91 Cb 0.12 0.20 -0.01 0.00 0.37 0.00 0.00 40.66 41.34 1hab h LEU 91 CO -0.01 -0.17 -0.10 0.45 -0.34 0.00 0.00 178.44 178.27 1hab h HIS 92 N -0.15 0.90 0.00 1.25 3.86 -0.49 0.19 115.15 120.71 1hab h HIS 92 Ca 0.09 -0.20 0.00 0.00 -1.16 0.00 0.00 60.37 59.11 1hab h HIS 92 Cb 0.28 -0.22 0.00 0.00 1.06 0.00 0.00 27.41 28.54 1hab h HIS 92 CO -0.25 0.92 0.00 0.00 0.86 0.00 0.00 177.93 179.46 1hab h ASP 94 N 0.00 0.08 0.10 0.00 3.32 -0.55 0.26 116.42 119.62 1hab h ASP 94 Ca 0.00 0.06 -0.37 0.00 0.02 0.00 0.00 57.03 56.74 1hab h ASP 94 Cb 0.00 0.06 -0.03 0.00 0.22 0.00 0.00 39.33 39.58 1hab h ASP 94 CO 0.00 0.08 -2.06 0.29 -1.72 0.00 0.00 179.24 175.83 1hab n LYS 95 N -5.06 0.74 -0.03 3.56 4.76 -0.93 -4.60 118.16 116.60 1hab n LYS 95 Ca 0.02 0.25 -0.10 0.00 -2.87 0.00 0.00 58.31 55.62 1hab n LYS 95 Cb 0.16 -1.68 -0.14 0.00 -1.84 0.00 0.00 35.03 31.53 1hab n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1hab n LEU 96 N -3.48 0.94 -3.24 -0.35 4.77 0.62 -5.00 117.00 111.25 1hab n LEU 96 Ca -0.34 0.35 -0.16 0.00 -0.03 0.00 0.00 56.01 55.83 1hab n LEU 96 Cb 1.03 0.10 0.08 0.00 -2.33 0.00 0.00 43.42 42.30 1hab n LEU 96 CO 0.39 0.44 0.10 1.41 -1.33 0.00 0.00 177.39 178.40 1hab n HIS 97 N -3.05 -2.05 -3.20 -1.77 8.25 0.08 -4.98 115.22 108.50 1hab n HIS 97 Ca -0.20 0.87 -0.37 0.00 -0.26 0.00 0.00 57.72 57.76 1hab n HIS 97 Cb 1.06 -4.79 -0.06 0.00 1.12 0.00 0.00 29.99 27.32 1hab n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1hab s VAL 98 N -3.34 4.67 0.04 1.59 1.01 -0.86 -5.01 120.40 118.50 1hab s VAL 98 Ca 0.04 1.19 -0.30 0.00 0.00 0.00 0.00 61.98 62.91 1hab s VAL 98 Cb -0.00 -3.87 -0.04 0.00 0.00 0.00 0.00 36.38 32.47 1hab s VAL 98 CO 0.68 0.34 0.97 -0.62 0.00 0.00 0.00 175.10 176.46 1hab s ASP 99 N -1.47 7.41 0.45 3.32 -1.08 -1.26 -4.79 116.67 119.24 1hab s ASP 99 Ca 0.37 1.70 0.28 0.00 -0.52 0.00 0.00 52.55 54.39 1hab s ASP 99 Cb -0.18 -2.57 1.36 0.00 -1.46 0.00 0.00 42.92 40.07 1hab s ASP 99 CO 0.21 -0.18 1.70 -0.65 0.52 0.00 0.00 175.17 176.76 1hab h PRO 100 N 6.31 0.17 -0.50 4.34 0.11 -1.98 0.65 132.00 141.09 1hab h PRO 100 Ca -0.42 -0.01 0.12 0.00 0.11 0.00 0.00 66.00 65.80 1hab h PRO 100 Cb 1.22 -0.04 -0.03 0.00 0.11 0.00 0.00 31.00 32.26 1hab h PRO 100 CO 0.74 0.11 0.35 0.93 -0.21 0.00 0.00 178.00 179.91 1hab h GLU 101 N 0.17 0.15 0.00 1.05 4.39 -2.00 0.18 114.58 118.52 1hab h GLU 101 Ca 0.72 -0.01 -0.01 0.00 0.34 0.00 0.00 59.36 60.40 1hab h GLU 101 Cb 2.25 -0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 30.87 1hab h GLU 101 CO -0.29 0.10 -0.06 -0.91 -1.16 0.00 0.00 179.01 176.69 1hab h ASN 102 N 0.15 0.00 0.28 1.42 -0.26 -0.06 0.15 115.58 117.26 1hab h ASN 102 Ca 0.24 0.00 -0.20 0.00 -0.56 0.00 0.00 56.30 55.77 1hab h ASN 102 Cb 0.73 0.00 -0.00 0.00 -1.06 0.00 0.00 38.32 37.99 1hab h ASN 102 CO -0.03 0.06 -0.82 -0.26 -1.06 0.00 0.00 177.43 175.31 1hab h PHE 103 N 0.00 0.60 -0.35 1.19 0.04 -0.74 -1.79 116.94 115.89 1hab h PHE 103 Ca -0.00 -0.29 -0.02 0.00 2.80 0.00 0.00 57.97 60.46 1hab h PHE 103 Cb 0.17 -0.08 -0.02 0.00 2.20 0.00 0.00 35.95 38.22 1hab h PHE 103 CO 0.00 1.08 0.14 0.00 -0.60 0.00 0.00 178.31 178.92 1hab h ARG 104 N 0.27 0.52 0.21 1.51 3.08 -0.75 -1.28 114.38 117.94 1hab h ARG 104 Ca -0.05 -0.10 0.01 0.00 0.07 0.00 0.00 59.98 59.91 1hab h ARG 104 Cb 1.43 -0.08 -0.04 0.00 0.08 0.00 0.00 29.97 31.35 1hab h ARG 104 CO 0.14 0.51 -0.52 -0.07 -1.07 0.00 0.00 179.97 178.97 1hab h LEU 105 N 0.41 -1.52 -0.79 3.04 3.38 -1.22 0.25 115.31 118.86 1hab h LEU 105 Ca 0.12 0.15 0.19 0.00 0.09 0.00 0.00 57.88 58.42 1hab h LEU 105 Cb 0.19 0.55 -0.12 0.00 0.09 0.00 0.00 40.66 41.37 1hab h LEU 105 CO -0.01 -0.58 0.16 0.25 0.09 0.00 0.00 178.44 178.35 1hab h LEU 106 N -0.80 -0.07 -0.40 1.67 5.85 -1.00 0.11 115.31 120.67 1hab h LEU 106 Ca -0.02 0.17 -0.11 0.00 0.84 0.00 0.00 57.88 58.77 1hab h LEU 106 Cb 0.78 0.25 -0.01 0.00 0.37 0.00 0.00 40.66 42.05 1hab h LEU 106 CO -0.24 -0.11 -0.17 1.23 -0.34 0.00 0.00 178.44 178.82 1hab h GLY 107 N 0.21 0.89 0.97 3.75 0.00 -0.71 -0.50 103.07 107.69 1hab h GLY 107 Ca 0.46 -0.79 0.05 0.00 0.00 0.00 0.00 47.33 47.06 1hab h GLY 107 CO -0.59 0.72 0.55 3.43 0.00 0.00 0.00 176.54 180.65 1hab h ASN 108 N 0.63 0.85 0.38 0.19 -0.26 0.20 -0.21 115.58 117.36 1hab h ASN 108 Ca 0.09 -0.00 -0.19 0.00 -0.56 0.00 0.00 56.30 55.64 1hab h ASN 108 Cb 0.72 -0.19 -0.01 0.00 -1.06 0.00 0.00 38.32 37.79 1hab h ASN 108 CO 0.05 0.56 -0.79 -0.37 -1.06 0.00 0.00 177.43 175.83 1hab h VAL 109 N 0.98 1.42 -0.93 2.81 -1.51 -0.56 -0.88 116.25 117.58 1hab h VAL 109 Ca 0.35 -2.31 0.09 0.00 -1.23 0.00 0.00 66.70 63.60 1hab h VAL 109 Cb 0.15 2.25 -0.07 0.00 -2.13 0.00 0.00 31.29 31.49 1hab h VAL 109 CO -0.12 0.68 0.60 0.25 -1.23 0.00 0.00 177.57 177.75 1hab h LEU 110 N 0.20 0.87 -0.41 4.19 5.85 -0.24 0.80 115.31 126.58 1hab h LEU 110 Ca -0.04 0.02 -0.11 0.00 0.84 0.00 0.00 57.88 58.59 1hab h LEU 110 Cb 1.38 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 42.24 1hab h LEU 110 CO 0.13 0.52 -0.17 0.58 -0.34 0.00 0.00 178.44 179.16 1hab h VAL 111 N 0.97 1.28 -0.54 1.05 2.07 -0.32 0.52 116.25 121.27 1hab h VAL 111 Ca 0.43 -1.30 -0.02 0.00 0.82 0.00 0.00 66.70 66.63 1hab h VAL 111 Cb 0.35 1.26 -0.02 0.00 -1.52 0.00 0.00 31.29 31.35 1hab h VAL 111 CO -0.18 0.43 0.26 0.00 0.02 0.00 0.00 177.57 178.10 1hab h VAL 113 N 0.73 0.84 -0.15 0.00 2.07 0.13 0.46 116.25 120.33 1hab h VAL 113 Ca 0.19 -0.12 0.02 0.00 0.82 0.00 0.00 66.70 67.61 1hab h VAL 113 Cb 0.12 0.45 -0.02 0.00 -1.52 0.00 0.00 31.29 30.31 1hab h VAL 113 CO -0.02 0.07 0.01 -0.07 0.02 0.00 0.00 177.57 177.57 1hab h LEU 114 N 0.36 -0.03 -0.68 2.57 3.38 0.39 -0.25 115.31 121.04 1hab h LEU 114 Ca 0.23 0.03 0.10 0.00 0.09 0.00 0.00 57.88 58.34 1hab h LEU 114 Cb 0.24 0.05 -0.08 0.00 0.09 0.00 0.00 40.66 40.96 1hab h LEU 114 CO -0.23 0.01 0.30 0.00 0.09 0.00 0.00 178.44 178.60 1hab h ALA 115 N 1.12 0.93 -0.29 1.53 0.00 0.24 -0.15 119.26 122.64 1hab h ALA 115 Ca 0.07 0.08 0.05 0.00 0.00 0.00 0.00 54.91 55.11 1hab h ALA 115 Cb 0.08 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 17.83 1hab h ALA 115 CO -0.11 -0.13 -0.01 1.25 0.00 0.00 0.00 179.25 180.25 1hab h HIS 116 N 0.50 -0.03 -0.06 0.00 6.17 0.14 -0.04 115.15 121.83 1hab h HIS 116 Ca 0.35 0.02 -0.21 0.00 0.71 0.00 0.00 60.37 61.24 1hab h HIS 116 Cb 0.42 0.06 0.01 0.00 2.52 0.00 0.00 27.41 30.43 1hab h HIS 116 CO -0.14 -0.06 -0.80 0.45 0.71 0.00 0.00 177.93 178.09 1hab h HIS 117 N 0.08 0.91 -0.00 5.26 3.86 -0.56 -3.37 115.15 121.33 1hab h HIS 117 Ca 0.14 -0.46 0.00 0.00 -1.16 0.00 0.00 60.37 58.89 1hab h HIS 117 Cb 0.19 -0.12 0.00 0.00 1.06 0.00 0.00 27.41 28.54 1hab h HIS 117 CO -0.23 1.28 -0.41 1.19 0.86 0.00 0.00 177.93 180.63 1hab n PHE 118 N -4.01 0.00 -1.64 2.45 3.72 -0.12 -5.01 117.46 112.85 1hab n PHE 118 Ca -0.10 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.30 1hab n PHE 118 Cb 0.76 -0.22 0.00 0.00 -0.94 0.00 0.00 39.48 39.08 1hab n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1hab n GLY 119 N 1.45 2.05 0.38 1.37 0.00 -0.04 -1.80 105.19 108.60 1hab n GLY 119 Ca 0.08 -0.28 0.34 0.00 0.00 0.00 0.00 46.02 46.16 1hab n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1hab h LYS 120 N 0.00 0.06 -0.90 1.61 2.10 -1.95 0.51 116.57 117.99 1hab h LYS 120 Ca 0.00 -0.00 0.13 0.00 -2.00 0.00 0.00 60.65 58.77 1hab h LYS 120 Cb 0.00 -0.01 -0.09 0.00 -0.90 0.00 0.00 32.23 31.23 1hab h LYS 120 CO 0.00 0.04 0.53 0.93 -2.00 0.00 0.00 179.45 178.95 1hab h GLU 121 N 0.06 0.79 -3.14 0.07 3.07 -1.76 -3.15 114.58 110.51 1hab h GLU 121 Ca 0.84 -0.05 -0.37 0.00 -0.50 0.00 0.00 59.36 59.28 1hab h GLU 121 Cb 2.37 -0.18 0.01 0.00 -0.84 0.00 0.00 28.75 30.11 1hab h GLU 121 CO -0.62 0.52 2.26 0.34 -1.40 0.00 0.00 179.01 180.12 1hab n PHE 122 N -4.74 1.25 -1.01 4.33 7.35 0.18 -4.89 117.46 119.93 1hab n PHE 122 Ca 0.17 -1.95 -0.33 0.00 -0.76 0.00 0.00 57.45 54.58 1hab n PHE 122 Cb 0.37 -1.70 0.13 0.00 0.35 0.00 0.00 39.48 38.63 1hab n PHE 122 CO 0.00 0.00 0.00 0.25 -0.76 0.00 0.00 176.76 176.25 1hab n THR 123 N 3.79 1.54 -0.34 -2.13 -2.24 -1.19 -4.57 114.28 109.14 1hab n THR 123 Ca 0.47 -0.17 0.08 0.00 -2.27 0.00 0.00 64.05 62.15 1hab n THR 123 Cb 0.24 -1.12 0.16 0.00 -2.10 0.00 0.00 70.33 67.52 1hab n THR 123 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 1hab n PRO 124 N -3.31 -0.08 0.20 -0.78 -0.02 -1.26 0.13 135.00 129.88 1hab n PRO 124 Ca 0.13 1.47 0.05 0.00 -2.02 0.00 0.00 63.50 63.13 1hab n PRO 124 Cb 0.51 -2.23 0.41 0.00 -0.02 0.00 0.00 33.50 32.17 1hab n PRO 124 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 1hab h PRO 125 N 0.00 0.00 -0.13 0.52 0.11 -1.98 0.39 132.00 130.91 1hab h PRO 125 Ca 0.48 0.00 -0.13 0.00 0.11 0.00 0.00 66.00 66.46 1hab h PRO 125 Cb 0.80 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.92 1hab h PRO 125 CO -0.96 0.34 -0.43 0.28 -0.21 0.00 0.00 178.00 177.02 1hab h VAL 126 N 0.00 1.36 -0.26 3.15 2.07 0.81 -2.13 116.25 121.25 1hab h VAL 126 Ca -0.00 -1.72 0.03 0.00 0.82 0.00 0.00 66.70 65.83 1hab h VAL 126 Cb 0.70 2.08 -0.03 0.00 -1.52 0.00 0.00 31.29 32.51 1hab h VAL 126 CO 0.04 0.52 0.06 -0.61 0.02 0.00 0.00 177.57 177.60 1hab h GLN 127 N 0.15 0.16 -0.66 1.57 4.15 0.18 0.18 115.11 120.83 1hab h GLN 127 Ca -0.02 -0.01 0.12 0.00 0.77 0.00 0.00 58.65 59.52 1hab h GLN 127 Cb 1.06 -0.04 -0.09 0.00 0.21 0.00 0.00 27.48 28.62 1hab h GLN 127 CO 0.09 0.10 0.20 0.00 -1.93 0.00 0.00 178.83 177.30 1hab h ALA 128 N 1.18 0.85 -0.18 3.38 0.00 -0.26 2.68 119.26 126.92 1hab h ALA 128 Ca 0.12 0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 1hab h ALA 128 Cb 0.11 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1hab h ALA 128 CO -0.15 -0.26 0.06 0.00 0.00 0.00 0.00 179.25 178.90 1hab h ALA 129 N 1.50 0.24 -0.75 0.00 0.00 -0.63 -2.31 119.26 117.31 1hab h ALA 129 Ca 0.35 -0.13 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 1hab h ALA 129 Cb 0.52 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 1hab h ALA 129 CO -0.40 -0.15 0.46 1.88 0.00 0.00 0.00 179.25 181.05 1hab h TYR 130 N 0.12 0.98 -0.87 0.00 0.05 0.17 -1.17 116.97 116.24 1hab h TYR 130 Ca 0.06 0.01 0.08 0.00 0.05 0.00 0.00 58.73 58.93 1hab h TYR 130 Cb 0.22 -0.32 -0.06 0.00 1.01 0.00 0.00 36.73 37.58 1hab h TYR 130 CO -0.00 0.65 0.56 1.96 -1.05 0.00 0.00 178.16 180.28 1hab h GLN 131 N 1.04 0.88 0.57 4.88 1.08 0.49 -1.51 115.11 122.53 1hab h GLN 131 Ca 0.27 -0.05 -0.03 0.00 -1.45 0.00 0.00 58.65 57.39 1hab h GLN 131 Cb -0.06 -0.20 0.01 0.00 -0.05 0.00 0.00 27.48 27.18 1hab h GLN 131 CO -0.05 0.58 -0.27 0.87 -0.95 0.00 0.00 178.83 179.00 1hab h LYS 132 N 0.90 -0.73 -0.33 1.46 1.57 -0.68 -2.07 116.57 116.69 1hab h LYS 132 Ca 0.39 0.05 0.07 0.00 -1.87 0.00 0.00 60.65 59.29 1hab h LYS 132 Cb 0.33 0.17 -0.07 0.00 0.08 0.00 0.00 32.23 32.74 1hab h LYS 132 CO -0.16 -0.44 -0.15 0.28 -0.57 0.00 0.00 179.45 178.41 1hab h VAL 133 N -0.92 0.52 -0.92 0.50 2.07 -0.98 0.20 116.25 116.73 1hab h VAL 133 Ca -0.08 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.58 1hab h VAL 133 Cb 0.64 0.52 -0.09 0.00 -1.52 0.00 0.00 31.29 30.84 1hab h VAL 133 CO 0.13 0.00 0.53 0.58 0.02 0.00 0.00 177.57 178.83 1hab h VAL 134 N -0.10 0.81 -0.11 2.57 2.07 -1.33 0.90 116.25 121.05 1hab h VAL 134 Ca 0.17 -0.27 -0.02 0.00 0.82 0.00 0.00 66.70 67.40 1hab h VAL 134 Cb 0.36 -0.04 -0.00 0.00 -1.52 0.00 0.00 31.29 30.08 1hab h VAL 134 CO -0.39 0.14 -0.02 0.00 0.02 0.00 0.00 177.57 177.31 1hab h ALA 135 N 1.55 0.15 -0.32 1.67 0.00 -0.28 0.40 119.26 122.44 1hab h ALA 135 Ca 0.48 -0.22 0.06 0.00 0.00 0.00 0.00 54.91 55.24 1hab h ALA 135 Cb 0.61 -0.04 -0.06 0.00 0.00 0.00 0.00 17.79 18.30 1hab h ALA 135 CO -0.32 -0.12 -0.08 0.78 0.00 0.00 0.00 179.25 179.52 1hab h GLY 136 N -0.10 0.23 0.77 0.00 0.00 0.70 0.80 103.07 105.47 1hab h GLY 136 Ca 0.03 0.10 0.04 0.00 0.00 0.00 0.00 47.33 47.51 1hab h GLY 136 CO 0.01 -0.12 0.38 -2.08 0.00 0.00 0.00 176.54 174.73 1hab h VAL 137 N 0.00 1.02 0.20 4.60 2.07 0.11 -0.96 116.25 123.29 1hab h VAL 137 Ca 0.15 -0.25 -0.00 0.00 0.82 0.00 0.00 66.70 67.43 1hab h VAL 137 Cb 0.23 0.24 -0.01 0.00 -1.52 0.00 0.00 31.29 30.23 1hab h VAL 137 CO -0.32 0.13 -0.15 0.00 0.02 0.00 0.00 177.57 177.24 1hab h ALA 138 N 1.31 -0.34 -0.40 1.67 0.00 0.18 -2.09 119.26 119.59 1hab h ALA 138 Ca 0.28 -0.06 0.06 0.00 0.00 0.00 0.00 54.91 55.19 1hab h ALA 138 Cb 0.11 0.21 -0.09 0.00 0.00 0.00 0.00 17.79 18.02 1hab h ALA 138 CO -0.15 -0.71 -0.51 -0.91 0.00 0.00 0.00 179.25 176.97 1hab h ASN 139 N -0.36 -1.70 -0.90 0.00 2.35 -0.52 -0.85 115.58 113.59 1hab h ASN 139 Ca -0.01 0.23 0.21 0.00 -0.55 0.00 0.00 56.30 56.19 1hab h ASN 139 Cb 0.32 0.71 -0.06 0.00 0.05 0.00 0.00 38.32 39.34 1hab h ASN 139 CO -0.01 -0.39 0.60 0.00 -1.65 0.00 0.00 177.43 175.98 1hab h ALA 140 N 0.13 2.28 0.00 -0.83 0.00 -0.91 0.53 119.26 120.46 1hab h ALA 140 Ca 0.10 0.01 -0.16 0.00 0.00 0.00 0.00 54.91 54.86 1hab h ALA 140 Cb 0.60 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.35 1hab h ALA 140 CO -0.59 -0.57 -0.76 -0.07 0.00 0.00 0.00 179.25 177.26 1hab h LEU 141 N 0.35 0.00 -0.02 0.00 3.38 -0.50 -3.15 115.31 115.37 1hab h LEU 141 Ca 0.47 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.44 1hab h LEU 141 Cb 1.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.00 1hab h LEU 141 CO -0.16 0.76 -0.03 0.00 0.09 0.00 0.00 178.44 179.10 1hab n ALA 142 N -2.31 2.51 -0.34 1.53 0.00 0.18 -4.44 120.51 117.64 1hab n ALA 142 Ca 0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 53.44 53.29 1hab n ALA 142 Cb 0.81 -1.45 0.05 0.00 0.00 0.00 0.00 19.45 18.86 1hab n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1hab h HIS 143 N 0.06 -0.96 0.00 0.00 2.76 -1.26 0.23 115.15 115.98 1hab h HIS 143 Ca 0.00 0.10 0.00 0.00 -2.20 0.00 0.00 60.37 58.27 1hab h HIS 143 Cb 0.37 0.55 0.00 0.00 1.55 0.00 0.00 27.41 29.88 1hab h HIS 143 CO 0.00 -0.40 0.00 1.63 -1.30 0.00 0.00 177.93 177.86 1hab n LYS 144 N -5.48 0.32 0.02 5.26 4.76 -1.26 -0.10 118.16 121.67 1hab n LYS 144 Ca 0.10 0.00 -0.10 0.00 -2.87 0.00 0.00 58.31 55.44 1hab n LYS 144 Cb 0.40 -1.34 -0.13 0.00 -1.84 0.00 0.00 35.03 32.11 1hab n LYS 144 CO 0.00 0.00 0.00 1.88 -1.37 0.00 0.00 177.40 177.91 1hab h TYR 145 N 0.00 0.10 -0.01 2.13 0.05 -0.85 -3.48 116.97 114.90 1hab h TYR 145 Ca 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 58.73 58.71 1hab h TYR 145 Cb 0.00 -0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.74 1hab h TYR 145 CO 0.00 1.10 0.00 0.72 -1.05 0.00 0.00 178.16 178.93