#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ch4 n HIS 2 N 0.00 1.79 -2.78 6.34 -0.00 -1.26 -5.08 115.22 114.22 1ch4 n HIS 2 Ca 0.00 -3.84 -0.42 0.00 -0.00 0.00 0.00 57.72 53.46 1ch4 n HIS 2 Cb 0.00 -0.44 -0.03 0.00 -0.00 0.00 0.00 29.99 29.52 1ch4 n HIS 2 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1ch4 s LEU 3 N -2.88 4.22 0.62 2.41 1.02 -1.26 -5.04 118.68 117.77 1ch4 s LEU 3 Ca 0.43 1.37 -0.13 0.00 0.02 0.00 0.00 54.13 55.83 1ch4 s LEU 3 Cb 0.33 -3.41 -0.03 0.00 0.02 0.00 0.00 46.19 43.10 1ch4 s LEU 3 CO -0.10 -0.41 1.03 0.42 0.02 0.00 0.00 176.35 177.31 1ch4 s THR 4 N 2.01 4.31 0.28 5.49 -4.23 -1.26 -4.80 115.64 117.44 1ch4 s THR 4 Ca 0.44 0.88 -0.08 0.00 -1.18 0.00 0.00 61.69 61.75 1ch4 s THR 4 Cb -0.18 -3.61 0.45 0.00 1.34 0.00 0.00 72.50 70.51 1ch4 s THR 4 CO 0.16 -0.85 1.56 -0.65 -0.54 0.00 0.00 174.62 174.30 1ch4 h PRO 5 N -0.04 -0.00 -0.35 3.99 0.11 -1.99 -0.89 132.00 132.82 1ch4 h PRO 5 Ca -0.45 0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.68 1ch4 h PRO 5 Cb 1.20 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.28 1ch4 h PRO 5 CO 0.59 -0.00 0.19 0.93 -0.21 0.00 0.00 178.00 179.50 1ch4 h GLU 6 N -0.00 0.38 0.28 1.05 3.07 -1.98 0.17 114.58 117.54 1ch4 h GLU 6 Ca 0.48 -0.02 -0.01 0.00 -0.50 0.00 0.00 59.36 59.30 1ch4 h GLU 6 Cb 0.72 -0.08 0.00 0.00 -0.84 0.00 0.00 28.75 28.55 1ch4 h GLU 6 CO -1.02 0.25 -0.14 0.93 -1.40 0.00 0.00 179.01 177.63 1ch4 h GLU 7 N 0.39 -0.37 -0.73 2.33 5.08 -1.61 -0.50 114.58 119.18 1ch4 h GLU 7 Ca 0.15 0.02 0.04 0.00 -1.00 0.00 0.00 59.36 58.57 1ch4 h GLU 7 Cb 0.04 0.08 -0.05 0.00 0.50 0.00 0.00 28.75 29.32 1ch4 h GLU 7 CO -0.09 -0.21 0.45 -0.22 -1.00 0.00 0.00 179.01 177.94 1ch4 h LYS 8 N -0.43 0.83 0.00 2.33 3.64 -1.02 -1.29 116.57 120.63 1ch4 h LYS 8 Ca -0.04 -0.05 -0.11 0.00 -1.27 0.00 0.00 60.65 59.18 1ch4 h LYS 8 Cb 0.33 -0.19 -0.02 0.00 -0.41 0.00 0.00 32.23 31.94 1ch4 h LYS 8 CO 0.06 0.55 -0.53 0.66 -2.27 0.00 0.00 179.45 177.92 1ch4 h SER 9 N 0.85 0.00 0.53 4.20 4.64 -0.80 -0.22 113.55 122.75 1ch4 h SER 9 Ca 0.30 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.47 1ch4 h SER 9 Cb 0.07 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.15 1ch4 h SER 9 CO -0.13 0.53 -0.68 0.00 -0.87 0.00 0.00 176.83 175.67 1ch4 h ALA 10 N 1.47 0.81 0.16 5.18 0.00 -0.64 0.84 119.26 127.07 1ch4 h ALA 10 Ca -0.01 -0.60 -0.01 0.00 0.00 0.00 0.00 54.91 54.29 1ch4 h ALA 10 Cb 1.14 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.84 1ch4 h ALA 10 CO 0.07 0.81 -0.08 0.28 0.00 0.00 0.00 179.25 180.33 1ch4 h VAL 11 N 0.09 0.82 -0.85 0.00 2.07 -0.86 -1.85 116.25 115.67 1ch4 h VAL 11 Ca -0.01 -1.15 0.22 0.00 0.82 0.00 0.00 66.70 66.58 1ch4 h VAL 11 Cb 1.21 1.39 -0.14 0.00 -1.52 0.00 0.00 31.29 32.23 1ch4 h VAL 11 CO 0.10 0.22 0.18 0.74 0.02 0.00 0.00 177.57 178.83 1ch4 h THR 12 N -0.88 0.32 -0.31 2.57 2.02 -1.07 -0.48 112.91 115.07 1ch4 h THR 12 Ca -0.02 -0.06 -0.09 0.00 0.77 0.00 0.00 66.41 67.00 1ch4 h THR 12 Cb 0.52 0.12 -0.01 0.00 -1.74 0.00 0.00 68.15 67.04 1ch4 h THR 12 CO 0.04 0.03 -0.17 0.00 0.37 0.00 0.00 175.52 175.79 1ch4 h ALA 13 N 1.76 0.44 -0.24 6.16 0.00 -0.82 -3.02 119.26 123.54 1ch4 h ALA 13 Ca 0.52 -0.34 -0.13 0.00 0.00 0.00 0.00 54.91 54.96 1ch4 h ALA 13 Cb 1.01 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 1ch4 h ALA 13 CO -0.66 0.36 -0.39 1.25 0.00 0.00 0.00 179.25 179.81 1ch4 h LEU 14 N 0.43 0.59 -1.46 0.00 6.46 -0.46 -3.08 115.31 117.79 1ch4 h LEU 14 Ca 0.07 -0.26 -0.01 0.00 -0.12 0.00 0.00 57.88 57.56 1ch4 h LEU 14 Cb 0.70 -0.17 -0.02 0.00 -0.73 0.00 0.00 40.66 40.45 1ch4 h LEU 14 CO 0.05 0.92 0.18 -0.25 -0.62 0.00 0.00 178.44 178.72 1ch4 h TRP 15 N 0.47 0.53 0.00 1.25 2.91 -1.09 -0.48 115.95 119.53 1ch4 h TRP 15 Ca 0.04 -0.01 0.00 0.00 1.13 0.00 0.00 58.89 60.05 1ch4 h TRP 15 Cb 0.88 -0.17 0.00 0.00 -0.51 0.00 0.00 29.16 29.36 1ch4 h TRP 15 CO 0.04 0.40 0.00 0.41 -1.03 0.00 0.00 178.44 178.26 1ch4 n GLY 16 N -1.26 -0.88 0.92 2.65 0.00 -1.15 -1.79 105.19 103.68 1ch4 n GLY 16 Ca 0.03 0.14 0.12 0.00 0.00 0.00 0.00 46.02 46.30 1ch4 n GLY 16 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1ch4 n LYS 17 N -2.10 2.21 -2.73 1.61 5.02 -0.19 -4.94 118.16 117.04 1ch4 n LYS 17 Ca -0.00 -1.86 -0.42 0.00 -2.02 0.00 0.00 58.31 54.01 1ch4 n LYS 17 Cb 0.07 -1.45 -0.04 0.00 -0.02 0.00 0.00 35.03 33.59 1ch4 n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1ch4 s VAL 18 N -1.96 4.72 -0.65 -0.18 1.01 -0.74 -4.96 120.40 117.64 1ch4 s VAL 18 Ca 0.27 2.04 -0.20 0.00 0.00 0.00 0.00 61.98 64.09 1ch4 s VAL 18 Cb 0.19 -4.31 0.10 0.00 0.00 0.00 0.00 36.38 32.36 1ch4 s VAL 18 CO 0.30 0.23 0.82 0.21 0.00 0.00 0.00 175.10 176.66 1ch4 s ASN 19 N 0.58 6.24 0.34 3.32 3.84 -1.26 -4.93 114.94 123.07 1ch4 s ASN 19 Ca 0.49 -1.40 0.10 0.00 0.21 0.00 0.00 52.86 52.26 1ch4 s ASN 19 Cb -0.22 -2.34 0.84 0.00 -0.55 0.00 0.00 41.25 38.98 1ch4 s ASN 19 CO 0.28 -1.19 1.81 0.58 -2.79 0.00 0.00 177.10 175.79 1ch4 h VAL 20 N 5.89 0.72 0.49 -5.21 2.07 -1.96 -0.03 116.25 118.24 1ch4 h VAL 20 Ca -0.24 -0.23 -0.02 0.00 0.82 0.00 0.00 66.70 67.03 1ch4 h VAL 20 Cb 1.07 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.85 1ch4 h VAL 20 CO 1.12 0.12 -0.24 0.44 0.02 0.00 0.00 177.57 179.03 1ch4 h ASP 21 N 0.66 -0.56 -0.43 0.57 5.19 -1.95 -1.12 116.42 118.79 1ch4 h ASP 21 Ca 0.53 -0.04 -0.05 0.00 -0.62 0.00 0.00 57.03 56.86 1ch4 h ASP 21 Cb 0.95 0.15 -0.02 0.00 0.18 0.00 0.00 39.33 40.59 1ch4 h ASP 21 CO -0.29 -0.31 0.08 -0.08 -3.12 0.00 0.00 179.24 175.52 1ch4 h GLU 22 N -0.79 0.71 0.19 3.56 4.81 -1.83 -3.22 114.58 118.01 1ch4 h GLU 22 Ca -0.07 -0.18 -0.29 0.00 -0.13 0.00 0.00 59.36 58.69 1ch4 h GLU 22 Cb 0.56 -0.09 0.02 0.00 0.63 0.00 0.00 28.75 29.88 1ch4 h GLU 22 CO 0.11 0.73 -1.38 0.28 -0.73 0.00 0.00 179.01 178.02 1ch4 h VAL 23 N 0.57 1.20 -0.55 0.32 2.07 -1.04 -3.19 116.25 115.64 1ch4 h VAL 23 Ca 0.13 -2.55 0.01 0.00 0.82 0.00 0.00 66.70 65.11 1ch4 h VAL 23 Cb 0.36 2.95 -0.03 0.00 -1.52 0.00 0.00 31.29 33.05 1ch4 h VAL 23 CO 0.01 0.78 0.36 1.23 0.02 0.00 0.00 177.57 179.97 1ch4 h GLY 24 N 0.14 0.77 0.88 2.17 0.00 -1.29 -1.48 103.07 104.25 1ch4 h GLY 24 Ca -0.26 -0.28 -0.16 0.00 0.00 0.00 0.00 47.33 46.63 1ch4 h GLY 24 CO 0.18 0.28 -0.56 -1.33 0.00 0.00 0.00 176.54 175.10 1ch4 h GLY 25 N 0.74 0.57 1.04 4.60 0.00 -1.67 -2.29 103.07 106.05 1ch4 h GLY 25 Ca 0.20 -0.85 -0.09 0.00 0.00 0.00 0.00 47.33 46.59 1ch4 h GLY 25 CO -0.04 0.76 -0.01 -2.09 0.00 0.00 0.00 176.54 175.15 1ch4 h GLU 26 N 0.09 0.95 0.40 4.80 4.81 -1.48 0.85 114.58 125.00 1ch4 h GLU 26 Ca -0.05 -0.31 -0.01 0.00 -0.13 0.00 0.00 59.36 58.86 1ch4 h GLU 26 Cb 1.22 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 30.50 1ch4 h GLU 26 CO 0.11 0.97 -0.34 0.00 -0.73 0.00 0.00 179.01 179.02 1ch4 h ALA 27 N 0.95 -0.77 -0.28 2.92 0.00 -1.28 0.29 119.26 121.08 1ch4 h ALA 27 Ca 0.15 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 1ch4 h ALA 27 Cb 0.55 0.48 -0.02 0.00 0.00 0.00 0.00 17.79 18.80 1ch4 h ALA 27 CO 0.03 -0.96 -0.04 1.25 0.00 0.00 0.00 179.25 179.53 1ch4 h LEU 28 N -0.75 0.41 -0.33 0.00 5.85 -1.35 -2.39 115.31 116.75 1ch4 h LEU 28 Ca -0.03 -0.08 -0.02 0.00 0.84 0.00 0.00 57.88 58.59 1ch4 h LEU 28 Cb 0.66 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.57 1ch4 h LEU 28 CO -0.03 0.50 0.12 1.23 -0.34 0.00 0.00 178.44 179.92 1ch4 h GLY 29 N 0.80 0.54 1.80 3.75 0.00 -0.11 -2.16 103.07 107.68 1ch4 h GLY 29 Ca 0.09 -0.31 -0.02 0.00 0.00 0.00 0.00 47.33 47.09 1ch4 h GLY 29 CO 0.01 0.29 0.01 3.21 0.00 0.00 0.00 176.54 180.06 1ch4 h ARG 30 N 0.39 0.26 -0.07 4.80 3.08 -0.04 -1.17 114.38 121.62 1ch4 h ARG 30 Ca 0.11 -0.04 0.01 0.00 0.07 0.00 0.00 59.98 60.13 1ch4 h ARG 30 Cb 0.22 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.21 1ch4 h ARG 30 CO -0.01 0.28 0.01 1.25 -1.07 0.00 0.00 179.97 180.44 1ch4 h LEU 31 N 0.26 -0.00 -0.49 3.04 5.85 -0.92 0.07 115.31 123.13 1ch4 h LEU 31 Ca 0.06 0.01 -0.15 0.00 0.84 0.00 0.00 57.88 58.64 1ch4 h LEU 31 Cb 0.17 0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.21 1ch4 h LEU 31 CO 0.00 0.01 -0.40 -0.07 -0.34 0.00 0.00 178.44 177.64 1ch4 h LEU 32 N 0.04 0.85 -0.05 2.25 4.07 -1.21 0.33 115.31 121.59 1ch4 h LEU 32 Ca 0.03 -0.39 -0.18 0.00 0.08 0.00 0.00 57.88 57.42 1ch4 h LEU 32 Cb 0.03 -0.24 0.01 0.00 1.08 0.00 0.00 40.66 41.54 1ch4 h LEU 32 CO -0.04 1.15 -0.68 0.58 -1.08 0.00 0.00 178.44 178.36 1ch4 h VAL 33 N 0.65 1.36 0.18 1.22 2.07 -1.14 -3.31 116.25 117.29 1ch4 h VAL 33 Ca 0.05 -2.01 -0.33 0.00 0.82 0.00 0.00 66.70 65.23 1ch4 h VAL 33 Cb 0.96 2.34 0.01 0.00 -1.52 0.00 0.00 31.29 33.09 1ch4 h VAL 33 CO 0.09 0.61 -1.56 0.58 0.02 0.00 0.00 177.57 177.31 1ch4 h VAL 34 N 0.15 1.16 -3.26 2.57 2.07 -0.91 -3.39 116.25 114.64 1ch4 h VAL 34 Ca -0.07 -2.70 -0.63 0.00 0.82 0.00 0.00 66.70 64.12 1ch4 h VAL 34 Cb 1.35 2.87 -0.41 0.00 -1.52 0.00 0.00 31.29 33.57 1ch4 h VAL 34 CO 0.14 0.84 -0.61 -0.31 0.02 0.00 0.00 177.57 177.64 1ch4 s TYR 35 N -2.60 3.29 0.39 1.57 2.02 0.12 -4.97 117.35 117.15 1ch4 s TYR 35 Ca -0.11 -3.22 0.14 0.00 -0.37 0.00 0.00 57.07 53.51 1ch4 s TYR 35 Cb 0.06 -2.75 0.82 0.00 -0.40 0.00 0.00 41.96 39.69 1ch4 s TYR 35 CO 0.89 -0.67 1.87 -1.35 -1.57 0.00 0.00 175.55 174.72 1ch4 h PRO 36 N 6.08 0.00 -0.19 -1.71 0.11 -1.75 -2.09 132.00 132.45 1ch4 h PRO 36 Ca 0.01 0.00 0.06 0.00 0.11 0.00 0.00 66.00 66.17 1ch4 h PRO 36 Cb 0.84 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.94 1ch4 h PRO 36 CO 0.69 0.32 0.28 0.11 -0.21 0.00 0.00 178.00 179.19 1ch4 h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.91 0.64 115.95 115.41 1ch4 h TRP 37 Ca -0.00 0.00 -0.00 0.00 0.09 0.00 0.00 58.89 58.97 1ch4 h TRP 37 Cb 0.57 0.00 -0.00 0.00 0.08 0.00 0.00 29.16 29.81 1ch4 h TRP 37 CO 0.00 0.00 -0.01 1.79 0.09 0.00 0.00 178.44 180.31 1ch4 h THR 38 N 0.00 0.04 -0.24 0.12 1.35 -1.69 -2.70 112.91 109.78 1ch4 h THR 38 Ca 0.09 -0.51 0.07 0.00 -0.55 0.00 0.00 66.41 65.51 1ch4 h THR 38 Cb 0.65 1.49 -0.01 0.00 -1.73 0.00 0.00 68.15 68.55 1ch4 h THR 38 CO -0.00 0.01 0.22 1.56 -0.25 0.00 0.00 175.52 177.06 1ch4 h GLN 39 N 0.00 0.00 -0.16 4.72 4.20 -1.07 -0.77 115.11 122.02 1ch4 h GLN 39 Ca -0.00 0.00 0.05 0.00 0.06 0.00 0.00 58.65 58.76 1ch4 h GLN 39 Cb 0.49 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.26 1ch4 h GLN 39 CO 0.00 0.00 0.13 0.07 -0.67 0.00 0.00 178.83 178.37 1ch4 h ARG 40 N 0.00 0.00 0.00 1.46 0.11 -1.68 -0.49 114.38 113.79 1ch4 h ARG 40 Ca 0.12 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.20 1ch4 h ARG 40 Cb 0.56 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.64 1ch4 h ARG 40 CO -0.00 0.00 0.00 0.74 0.10 0.00 0.00 179.97 180.81 1ch4 h PHE 41 N 0.00 0.00 -0.23 4.08 0.04 -1.37 -3.31 116.94 116.15 1ch4 h PHE 41 Ca 0.08 0.00 -0.18 0.00 2.80 0.00 0.00 57.97 60.66 1ch4 h PHE 41 Cb 0.34 0.00 -0.18 0.00 2.20 0.00 0.00 35.95 38.32 1ch4 h PHE 41 CO 0.00 0.00 -0.67 1.19 -0.60 0.00 0.00 178.31 178.23 1ch4 n PHE 42 N -3.01 0.82 -0.29 -0.55 3.72 -0.22 -4.76 117.46 113.17 1ch4 n PHE 42 Ca 0.03 -1.63 0.06 0.00 -0.05 0.00 0.00 57.45 55.86 1ch4 n PHE 42 Cb 0.45 -0.26 0.28 0.00 -0.94 0.00 0.00 39.48 39.00 1ch4 n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1ch4 h GLU 43 N 1.40 0.91 -1.41 -1.08 5.08 -1.59 -1.51 114.58 116.38 1ch4 h GLU 43 Ca 0.07 -0.05 0.47 0.00 -1.00 0.00 0.00 59.36 58.85 1ch4 h GLU 43 Cb 1.25 -0.21 -0.13 0.00 0.50 0.00 0.00 28.75 30.17 1ch4 h GLU 43 CO 0.23 0.60 0.92 0.66 -1.00 0.00 0.00 179.01 180.42 1ch4 h SER 44 N 0.94 0.19 0.45 1.42 4.64 -1.90 -1.96 113.55 117.33 1ch4 h SER 44 Ca 0.41 0.14 0.00 0.00 -0.47 0.00 0.00 61.79 61.87 1ch4 h SER 44 Cb 0.34 0.14 0.00 0.00 -0.31 0.00 0.00 62.40 62.57 1ch4 h SER 44 CO -0.17 -0.22 0.00 0.49 -0.87 0.00 0.00 176.83 176.06 1ch4 n PHE 45 N -4.66 0.00 0.00 4.77 3.01 -0.57 -4.99 117.46 115.02 1ch4 n PHE 45 Ca 0.40 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.86 1ch4 n PHE 45 Cb 1.57 -0.37 0.00 0.00 -0.01 0.00 0.00 39.48 40.67 1ch4 n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1ch4 n GLY 46 N 0.31 0.85 3.66 1.37 0.00 -0.74 -4.85 105.19 105.80 1ch4 n GLY 46 Ca 0.07 -0.96 -0.42 0.00 0.00 0.00 0.00 46.02 44.71 1ch4 n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1ch4 s ASP 47 N -4.00 6.94 -0.04 1.61 2.15 -1.26 -4.85 116.67 117.22 1ch4 s ASP 47 Ca 0.00 1.16 0.05 0.00 0.43 0.00 0.00 52.55 54.19 1ch4 s ASP 47 Cb 0.00 -2.46 0.08 0.00 -0.30 0.00 0.00 42.92 40.25 1ch4 s ASP 47 CO 0.00 -0.44 1.02 0.18 -0.17 0.00 0.00 175.17 175.76 1ch4 n LEU 48 N 5.45 0.69 0.24 -1.34 4.77 -1.26 -4.14 117.00 121.41 1ch4 n LEU 48 Ca 0.05 -1.56 0.14 0.00 -0.03 0.00 0.00 56.01 54.61 1ch4 n LEU 48 Cb 0.48 -0.12 0.38 0.00 -2.33 0.00 0.00 43.42 41.84 1ch4 n LEU 48 CO 0.48 0.37 0.87 0.77 -1.33 0.00 0.00 177.39 178.56 1ch4 h SER 49 N 0.00 0.00 -3.77 -1.43 4.64 -1.91 -3.41 113.55 107.67 1ch4 h SER 49 Ca 0.00 0.00 -0.49 0.00 -0.47 0.00 0.00 61.79 60.83 1ch4 h SER 49 Cb 1.26 0.00 -0.18 0.00 -0.31 0.00 0.00 62.40 63.16 1ch4 h SER 49 CO 0.00 0.03 -0.78 0.42 -0.87 0.00 0.00 176.83 175.63 1ch4 s THR 50 N -3.40 1.66 0.32 2.95 -4.23 -1.26 -5.01 115.64 106.67 1ch4 s THR 50 Ca 0.04 -1.81 0.11 0.00 -1.18 0.00 0.00 61.69 58.84 1ch4 s THR 50 Cb 0.07 -1.72 0.32 0.00 1.34 0.00 0.00 72.50 72.51 1ch4 s THR 50 CO 0.62 -0.32 1.72 -0.65 -0.54 0.00 0.00 174.62 175.45 1ch4 h PRO 51 N 3.42 0.52 -0.02 3.99 0.11 -1.98 0.50 132.00 138.54 1ch4 h PRO 51 Ca -0.42 -0.03 -0.18 0.00 0.11 0.00 0.00 66.00 65.48 1ch4 h PRO 51 Cb 1.20 -0.12 -0.01 0.00 0.11 0.00 0.00 31.00 32.18 1ch4 h PRO 51 CO 0.50 0.34 -0.79 -0.44 -0.21 0.00 0.00 178.00 177.40 1ch4 h ASP 52 N 0.54 0.29 -0.15 -2.05 3.32 -1.97 0.68 116.42 117.08 1ch4 h ASP 52 Ca 0.66 -0.21 -0.01 0.00 0.02 0.00 0.00 57.03 57.48 1ch4 h ASP 52 Cb 1.31 -0.09 -0.01 0.00 0.22 0.00 0.00 39.33 40.76 1ch4 h ASP 52 CO -0.49 0.97 0.04 0.00 -1.72 0.00 0.00 179.24 178.03 1ch4 h ALA 53 N 1.02 0.20 0.07 3.45 0.00 -1.35 -2.36 119.26 120.29 1ch4 h ALA 53 Ca -0.03 -0.14 -0.25 0.00 0.00 0.00 0.00 54.91 54.49 1ch4 h ALA 53 Cb 1.38 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.11 1ch4 h ALA 53 CO 0.12 -0.17 -1.12 -0.39 0.00 0.00 0.00 179.25 177.70 1ch4 h VAL 54 N 0.04 1.55 -0.58 0.00 -1.51 -0.76 -3.08 116.25 111.91 1ch4 h VAL 54 Ca 0.05 -3.06 -0.07 0.00 -1.23 0.00 0.00 66.70 62.39 1ch4 h VAL 54 Cb 0.26 2.83 -0.02 0.00 -2.13 0.00 0.00 31.29 32.23 1ch4 h VAL 54 CO 0.00 0.89 0.09 0.24 -1.23 0.00 0.00 177.57 177.56 1ch4 h MET 55 N 0.07 0.96 0.00 5.19 2.07 -0.78 -3.05 114.93 119.39 1ch4 h MET 55 Ca -0.09 -0.26 0.00 0.00 -2.07 0.00 0.00 59.70 57.28 1ch4 h MET 55 Cb 1.84 -0.11 0.00 0.00 -1.87 0.00 0.00 31.60 31.46 1ch4 h MET 55 CO 0.17 0.91 -0.56 0.78 1.07 0.00 0.00 176.91 179.29 1ch4 h GLY 56 N 0.86 0.00 -5.44 8.32 0.00 -1.58 -3.44 103.07 101.79 1ch4 h GLY 56 Ca 0.18 0.00 -0.65 0.00 0.00 0.00 0.00 47.33 46.85 1ch4 h GLY 56 CO 0.01 0.00 0.67 -2.01 0.00 0.00 0.00 176.54 175.21 1ch4 n ASN 57 N -2.71 2.33 0.19 0.19 2.85 -1.16 -4.84 115.26 112.11 1ch4 n ASN 57 Ca 0.02 1.09 0.09 0.00 -0.11 0.00 0.00 54.58 55.67 1ch4 n ASN 57 Cb 0.52 -1.27 0.12 0.00 1.24 0.00 0.00 39.78 40.39 1ch4 n ASN 57 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1ch4 h PRO 58 N 5.68 0.00 -0.14 1.20 0.11 -1.91 -2.67 132.00 134.27 1ch4 h PRO 58 Ca -0.47 0.00 -0.15 0.00 0.11 0.00 0.00 66.00 65.49 1ch4 h PRO 58 Cb 1.30 0.00 0.01 0.00 0.11 0.00 0.00 31.00 32.42 1ch4 h PRO 58 CO 0.85 0.14 -0.51 0.87 -0.21 0.00 0.00 178.00 179.14 1ch4 h LYS 59 N 0.00 0.59 -0.02 1.05 1.57 -1.88 -1.54 116.57 116.33 1ch4 h LYS 59 Ca -0.00 -0.45 0.03 0.00 -1.87 0.00 0.00 60.65 58.36 1ch4 h LYS 59 Cb 1.11 0.08 -0.06 0.00 0.08 0.00 0.00 32.23 33.45 1ch4 h LYS 59 CO 0.02 1.07 -0.46 0.28 -0.57 0.00 0.00 179.45 179.79 1ch4 h VAL 60 N 0.23 0.10 -0.98 0.50 2.07 -1.82 0.20 116.25 116.55 1ch4 h VAL 60 Ca -0.02 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.56 1ch4 h VAL 60 Cb 1.14 0.10 -0.07 0.00 -1.52 0.00 0.00 31.29 30.95 1ch4 h VAL 60 CO 0.11 0.00 0.63 0.11 0.02 0.00 0.00 177.57 178.44 1ch4 h LYS 61 N -0.60 1.10 -0.36 1.57 1.57 -1.47 0.16 116.57 118.54 1ch4 h LYS 61 Ca 0.04 -0.07 -0.05 0.00 -1.87 0.00 0.00 60.65 58.70 1ch4 h LYS 61 Cb 0.68 -0.25 -0.01 0.00 0.08 0.00 0.00 32.23 32.73 1ch4 h LYS 61 CO -0.35 0.73 0.03 0.00 -0.57 0.00 0.00 179.45 179.29 1ch4 h ALA 62 N 1.48 0.48 -0.49 3.86 0.00 -0.60 -2.04 119.26 121.95 1ch4 h ALA 62 Ca 0.43 -0.23 -0.10 0.00 0.00 0.00 0.00 54.91 55.00 1ch4 h ALA 62 Cb 0.20 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1ch4 h ALA 62 CO -0.17 0.22 -0.11 1.25 0.00 0.00 0.00 179.25 180.44 1ch4 h HIS 63 N 0.44 1.00 -0.74 0.00 -0.00 -0.11 -2.28 115.15 113.47 1ch4 h HIS 63 Ca 0.11 -0.19 0.08 0.00 -0.00 0.00 0.00 60.37 60.36 1ch4 h HIS 63 Cb 0.41 -0.25 -0.07 0.00 -0.00 0.00 0.00 27.41 27.51 1ch4 h HIS 63 CO 0.03 0.95 0.41 0.78 -0.00 0.00 0.00 177.93 180.11 1ch4 h GLY 64 N 0.96 1.12 1.36 5.26 0.00 -0.27 0.06 103.07 111.57 1ch4 h GLY 64 Ca 0.13 -0.28 -0.10 0.00 0.00 0.00 0.00 47.33 47.09 1ch4 h GLY 64 CO 0.04 0.13 -0.14 1.70 0.00 0.00 0.00 176.54 178.27 1ch4 h LYS 65 N 0.72 0.75 -0.44 4.80 3.64 -0.83 -2.20 116.57 123.02 1ch4 h LYS 65 Ca 0.35 -0.26 -0.06 0.00 -1.27 0.00 0.00 60.65 59.41 1ch4 h LYS 65 Cb 0.29 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 32.03 1ch4 h LYS 65 CO -0.22 0.86 0.03 0.87 -2.27 0.00 0.00 179.45 178.72 1ch4 h LYS 66 N 0.67 0.75 -0.15 1.90 6.56 -0.73 -0.65 116.57 124.92 1ch4 h LYS 66 Ca 0.11 -0.22 0.01 0.00 -1.06 0.00 0.00 60.65 59.49 1ch4 h LYS 66 Cb 0.62 -0.08 -0.01 0.00 -0.57 0.00 0.00 32.23 32.19 1ch4 h LYS 66 CO 0.04 0.80 0.08 0.28 -2.06 0.00 0.00 179.45 178.59 1ch4 h VAL 67 N 0.60 1.00 -0.44 0.50 2.07 -0.87 -2.31 116.25 116.78 1ch4 h VAL 67 Ca 0.13 -0.06 -0.10 0.00 0.82 0.00 0.00 66.70 67.49 1ch4 h VAL 67 Cb 0.44 0.82 -0.02 0.00 -1.52 0.00 0.00 31.29 31.01 1ch4 h VAL 67 CO 0.02 0.03 -0.12 -0.07 0.02 0.00 0.00 177.57 177.45 1ch4 h LEU 68 N 0.17 0.80 -0.78 2.57 3.38 -1.28 -1.74 115.31 118.43 1ch4 h LEU 68 Ca 0.06 -0.25 0.05 0.00 0.09 0.00 0.00 57.88 57.83 1ch4 h LEU 68 Cb 0.01 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 40.49 1ch4 h LEU 68 CO -0.04 0.94 0.48 1.23 0.09 0.00 0.00 178.44 181.14 1ch4 h GLY 69 N 0.97 1.14 1.81 0.83 0.00 -0.92 0.17 103.07 107.07 1ch4 h GLY 69 Ca 0.12 -0.35 -0.09 0.00 0.00 0.00 0.00 47.33 47.00 1ch4 h GLY 69 CO 0.04 0.27 -0.35 0.00 0.00 0.00 0.00 176.54 176.50 1ch4 h ALA 70 N 1.35 1.21 -0.45 3.60 0.00 -1.20 -2.00 119.26 121.77 1ch4 h ALA 70 Ca 0.33 -0.37 -0.13 0.00 0.00 0.00 0.00 54.91 54.74 1ch4 h ALA 70 Cb 0.09 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1ch4 h ALA 70 CO -0.14 0.54 -0.24 0.35 0.00 0.00 0.00 179.25 179.76 1ch4 h PHE 71 N 0.19 1.06 -0.60 0.00 3.57 -0.34 -1.68 116.94 119.14 1ch4 h PHE 71 Ca 0.02 -0.26 0.02 0.00 3.53 0.00 0.00 57.97 61.28 1ch4 h PHE 71 Cb 0.72 -0.25 -0.04 0.00 2.79 0.00 0.00 35.95 39.18 1ch4 h PHE 71 CO 0.01 1.06 0.38 0.77 -2.23 0.00 0.00 178.31 178.30 1ch4 h SER 72 N 0.80 0.63 -0.30 0.41 0.02 -0.09 -0.04 113.55 114.97 1ch4 h SER 72 Ca 0.10 -0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 61.01 1ch4 h SER 72 Cb 0.80 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 63.19 1ch4 h SER 72 CO 0.07 0.44 0.05 -0.78 -1.14 0.00 0.00 176.83 175.47 1ch4 h ASP 73 N 0.75 0.48 -0.98 3.07 3.58 -1.37 -2.53 116.42 119.42 1ch4 h ASP 73 Ca 0.23 -0.26 0.07 0.00 0.42 0.00 0.00 57.03 57.49 1ch4 h ASP 73 Cb -0.02 -0.13 -0.07 0.00 1.72 0.00 0.00 39.33 40.84 1ch4 h ASP 73 CO -0.08 0.62 0.63 1.23 -2.88 0.00 0.00 179.24 178.75 1ch4 h GLY 74 N 0.33 1.49 0.98 -0.78 0.00 -0.67 -2.07 103.07 102.35 1ch4 h GLY 74 Ca 0.09 -0.46 0.01 0.00 0.00 0.00 0.00 47.33 46.98 1ch4 h GLY 74 CO 0.01 0.32 0.59 -2.00 0.00 0.00 0.00 176.54 175.46 1ch4 h LEU 75 N 1.14 1.02 -0.58 3.11 5.85 -0.83 -1.20 115.31 123.83 1ch4 h LEU 75 Ca 0.42 -0.02 0.00 0.00 0.84 0.00 0.00 57.88 59.12 1ch4 h LEU 75 Cb 0.17 -0.25 0.00 0.00 0.37 0.00 0.00 40.66 40.95 1ch4 h LEU 75 CO -0.17 0.73 0.00 0.00 -0.34 0.00 0.00 178.44 178.65 1ch4 n ALA 76 N -2.35 2.50 -2.78 1.25 0.00 -0.79 -2.97 120.51 115.38 1ch4 n ALA 76 Ca 0.10 0.00 -0.02 0.00 0.00 0.00 0.00 53.44 53.52 1ch4 n ALA 76 Cb 0.03 -1.00 0.07 0.00 0.00 0.00 0.00 19.45 18.54 1ch4 n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1ch4 n HIS 77 N -0.21 0.41 -0.17 0.00 8.25 -0.46 -4.94 115.22 118.10 1ch4 n HIS 77 Ca 0.00 -2.14 0.12 0.00 -0.26 0.00 0.00 57.72 55.44 1ch4 n HIS 77 Cb 0.14 0.19 0.45 0.00 1.12 0.00 0.00 29.99 31.89 1ch4 n HIS 77 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 1ch4 h LEU 78 N 2.32 0.50 -0.75 2.41 5.85 -1.43 0.32 115.31 124.51 1ch4 h LEU 78 Ca -0.20 0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.54 1ch4 h LEU 78 Cb 1.26 -0.08 0.00 0.00 0.37 0.00 0.00 40.66 42.21 1ch4 h LEU 78 CO 0.14 0.28 0.00 -2.24 -0.34 0.00 0.00 178.44 176.28 1ch4 h ASP 79 N 0.54 0.00 -0.82 1.25 2.03 -1.90 -3.29 116.42 114.23 1ch4 h ASP 79 Ca 0.35 0.00 -0.41 0.00 -0.73 0.00 0.00 57.03 56.24 1ch4 h ASP 79 Cb 0.63 0.00 -0.41 0.00 -0.83 0.00 0.00 39.33 38.72 1ch4 h ASP 79 CO -0.12 0.00 -0.98 -3.20 -1.03 0.00 0.00 179.24 173.90 1ch4 n ASN 80 N -2.98 3.06 -0.37 4.15 5.15 0.10 -4.90 115.26 119.49 1ch4 n ASN 80 Ca 0.02 -2.95 0.01 0.00 -0.60 0.00 0.00 54.58 51.06 1ch4 n ASN 80 Cb 0.39 -0.45 0.16 0.00 -0.53 0.00 0.00 39.78 39.35 1ch4 n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1ch4 h LEU 81 N 2.56 1.05 -0.60 1.20 3.38 -1.43 -1.90 115.31 119.57 1ch4 h LEU 81 Ca 0.09 0.00 0.06 0.00 0.09 0.00 0.00 57.88 58.13 1ch4 h LEU 81 Cb 1.27 -0.22 -0.06 0.00 0.09 0.00 0.00 40.66 41.74 1ch4 h LEU 81 CO 0.53 0.69 0.30 0.50 0.09 0.00 0.00 178.44 180.55 1ch4 h LYS 82 N 1.20 0.54 0.01 1.13 1.63 -1.90 -1.59 116.57 117.59 1ch4 h LYS 82 Ca 0.41 -0.03 -0.00 0.00 -0.85 0.00 0.00 60.65 60.18 1ch4 h LYS 82 Cb 0.10 -0.12 0.00 0.00 -0.60 0.00 0.00 32.23 31.60 1ch4 h LYS 82 CO -0.15 0.35 -0.00 0.78 -3.45 0.00 0.00 179.45 176.98 1ch4 h GLY 83 N 0.55 -0.01 0.94 5.01 0.00 -1.82 -2.96 103.07 104.78 1ch4 h GLY 83 Ca 0.28 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.61 1ch4 h GLY 83 CO -0.21 -0.00 0.09 -0.84 0.00 0.00 0.00 176.54 175.58 1ch4 h THR 84 N -0.37 1.11 -0.15 4.70 2.02 -1.04 -3.06 112.91 116.12 1ch4 h THR 84 Ca -0.00 -0.29 0.00 0.00 0.77 0.00 0.00 66.41 66.89 1ch4 h THR 84 Cb 0.36 0.98 0.00 0.00 -1.74 0.00 0.00 68.15 67.75 1ch4 h THR 84 CO 0.00 0.10 0.00 0.49 0.37 0.00 0.00 175.52 176.48 1ch4 n PHE 85 N -4.91 0.34 -0.15 3.16 3.72 -0.63 -4.41 117.46 114.58 1ch4 n PHE 85 Ca -0.04 -0.13 -0.06 0.00 -0.05 0.00 0.00 57.45 57.17 1ch4 n PHE 85 Cb 0.08 -0.09 0.03 0.00 -0.94 0.00 0.00 39.48 38.56 1ch4 n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1ch4 h ALA 86 N 2.90 0.59 0.00 4.37 0.00 -1.41 0.42 119.26 126.14 1ch4 h ALA 86 Ca 0.00 0.01 -0.19 0.00 0.00 0.00 0.00 54.91 54.73 1ch4 h ALA 86 Cb 0.51 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.18 1ch4 h ALA 86 CO 0.05 -0.08 -0.90 1.15 0.00 0.00 0.00 179.25 179.47 1ch4 h THR 87 N 0.50 1.63 0.00 0.00 2.02 -1.84 -2.92 112.91 112.30 1ch4 h THR 87 Ca 0.20 -3.03 -0.08 0.00 0.77 0.00 0.00 66.41 64.27 1ch4 h THR 87 Cb 0.08 2.64 -0.01 0.00 -1.74 0.00 0.00 68.15 69.12 1ch4 h THR 87 CO -0.12 0.87 -0.36 -0.07 0.37 0.00 0.00 175.52 176.20 1ch4 h LEU 88 N 0.01 0.00 -0.80 2.58 3.38 -1.74 -2.25 115.31 116.49 1ch4 h LEU 88 Ca -0.01 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.93 1ch4 h LEU 88 Cb 1.58 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 42.29 1ch4 h LEU 88 CO 0.12 0.36 0.41 -1.28 0.09 0.00 0.00 178.44 178.14 1ch4 h SER 89 N 0.00 1.02 -0.47 -0.43 0.87 -0.73 -1.56 113.55 112.24 1ch4 h SER 89 Ca -0.00 -0.11 -0.07 0.00 -1.23 0.00 0.00 61.79 60.37 1ch4 h SER 89 Cb 0.69 -0.26 -0.02 0.00 -0.44 0.00 0.00 62.40 62.37 1ch4 h SER 89 CO 0.05 0.84 0.00 -0.33 -0.53 0.00 0.00 176.83 176.86 1ch4 h GLU 90 N 1.12 0.84 0.39 2.24 5.08 -1.39 0.48 114.58 123.33 1ch4 h GLU 90 Ca 0.28 -0.26 -0.02 0.00 -1.00 0.00 0.00 59.36 58.35 1ch4 h GLU 90 Cb 0.07 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1ch4 h GLU 90 CO -0.04 0.88 -0.19 1.25 -1.00 0.00 0.00 179.01 179.91 1ch4 h LEU 91 N 0.69 -0.44 -0.21 1.33 5.85 -1.31 0.12 115.31 121.34 1ch4 h LEU 91 Ca 0.14 0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.78 1ch4 h LEU 91 Cb 0.50 0.11 -0.00 0.00 0.37 0.00 0.00 40.66 41.64 1ch4 h LEU 91 CO 0.02 -0.31 -0.19 0.45 -0.34 0.00 0.00 178.44 178.08 1ch4 h HIS 92 N -0.53 0.60 0.26 1.25 3.86 -1.21 0.20 115.15 119.57 1ch4 h HIS 92 Ca -0.05 -0.17 -0.01 0.00 -1.16 0.00 0.00 60.37 58.97 1ch4 h HIS 92 Cb 0.40 -0.13 0.00 0.00 1.06 0.00 0.00 27.41 28.75 1ch4 h HIS 92 CO -0.05 0.84 -0.12 0.00 0.86 0.00 0.00 177.93 179.46 1ch4 h ASP 94 N -1.06 0.69 0.07 0.00 3.32 -0.93 -2.86 116.42 115.65 1ch4 h ASP 94 Ca -0.04 -0.87 -0.29 0.00 0.02 0.00 0.00 57.03 55.86 1ch4 h ASP 94 Cb 0.35 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.66 1ch4 h ASP 94 CO 0.06 1.49 -1.56 0.50 -1.72 0.00 0.00 179.24 178.01 1ch4 h LYS 95 N -0.02 0.15 0.00 3.56 3.64 -1.04 -3.40 116.57 119.46 1ch4 h LYS 95 Ca -0.16 -0.25 0.00 0.00 -1.27 0.00 0.00 60.65 58.96 1ch4 h LYS 95 Cb 1.76 0.09 0.00 0.00 -0.41 0.00 0.00 32.23 33.68 1ch4 h LYS 95 CO 0.20 1.12 -1.08 1.28 -2.27 0.00 0.00 179.45 178.69 1ch4 n LEU 96 N -3.98 0.66 -3.54 5.20 4.77 0.65 -4.98 117.00 115.79 1ch4 n LEU 96 Ca -0.30 0.19 -0.20 0.00 -0.03 0.00 0.00 56.01 55.66 1ch4 n LEU 96 Cb 0.86 -0.08 0.06 0.00 -2.33 0.00 0.00 43.42 41.93 1ch4 n LEU 96 CO 0.32 -0.09 -0.01 0.54 -1.33 0.00 0.00 177.39 176.83 1ch4 n ARG 97 N -2.37 -4.26 -3.07 3.23 3.00 -0.25 -4.95 116.66 107.99 1ch4 n ARG 97 Ca 0.00 0.71 -0.40 0.00 -0.01 0.00 0.00 57.85 58.15 1ch4 n ARG 97 Cb 0.51 -5.34 -0.05 0.00 0.00 0.00 0.00 32.46 27.58 1ch4 n ARG 97 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1ch4 s VAL 98 N -3.51 5.01 0.16 1.55 1.01 -1.07 -4.99 120.40 118.56 1ch4 s VAL 98 Ca 0.16 1.32 -0.34 0.00 0.00 0.00 0.00 61.98 63.12 1ch4 s VAL 98 Cb -0.04 -4.00 -0.15 0.00 0.00 0.00 0.00 36.38 32.20 1ch4 s VAL 98 CO 0.78 0.14 1.47 0.47 0.00 0.00 0.00 175.10 177.96 1ch4 n ASP 99 N 4.67 2.60 -0.33 3.32 9.92 -1.26 -4.86 116.55 130.62 1ch4 n ASP 99 Ca -0.01 1.11 0.25 0.00 -0.53 0.00 0.00 54.79 55.61 1ch4 n ASP 99 Cb 0.50 -1.36 0.48 0.00 -0.64 0.00 0.00 41.12 40.10 1ch4 n ASP 99 CO 0.00 0.00 0.00 -0.65 0.13 0.00 0.00 177.20 176.68 1ch4 h PRO 100 N 5.13 0.17 -0.44 -0.24 0.11 -1.99 -0.04 132.00 134.70 1ch4 h PRO 100 Ca -0.45 -0.01 -0.01 0.00 0.11 0.00 0.00 66.00 65.64 1ch4 h PRO 100 Cb 1.28 -0.04 -0.02 0.00 0.11 0.00 0.00 31.00 32.33 1ch4 h PRO 100 CO 0.83 0.11 0.24 0.28 -0.21 0.00 0.00 178.00 179.24 1ch4 h VAL 101 N 0.17 1.14 0.00 3.15 2.07 -2.01 -1.62 116.25 119.15 1ch4 h VAL 101 Ca 0.75 -0.36 -0.00 0.00 0.82 0.00 0.00 66.70 67.90 1ch4 h VAL 101 Cb 1.79 0.55 -0.00 0.00 -1.52 0.00 0.00 31.29 32.11 1ch4 h VAL 101 CO -0.69 0.15 -0.02 0.78 0.02 0.00 0.00 177.57 177.81 1ch4 h ASN 102 N 0.61 0.00 0.58 0.57 2.35 -1.36 0.25 115.58 118.59 1ch4 h ASN 102 Ca 0.16 0.00 -0.20 0.00 -0.55 0.00 0.00 56.30 55.71 1ch4 h ASN 102 Cb 0.03 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.38 1ch4 h ASN 102 CO -0.03 0.02 -0.88 -0.26 -1.65 0.00 0.00 177.43 174.64 1ch4 h PHE 103 N 0.00 0.30 -0.29 1.19 0.04 -1.39 -0.97 116.94 115.82 1ch4 h PHE 103 Ca -0.00 -0.16 -0.16 0.00 2.80 0.00 0.00 57.97 60.44 1ch4 h PHE 103 Cb 0.26 -0.03 -0.00 0.00 2.20 0.00 0.00 35.95 38.37 1ch4 h PHE 103 CO 0.00 0.98 -0.47 -0.22 -0.60 0.00 0.00 178.31 178.00 1ch4 h LYS 104 N 0.11 0.78 -0.34 1.51 3.64 -1.01 -1.84 116.57 119.41 1ch4 h LYS 104 Ca -0.04 -0.45 -0.14 0.00 -1.27 0.00 0.00 60.65 58.75 1ch4 h LYS 104 Cb 1.51 0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 33.36 1ch4 h LYS 104 CO 0.13 1.08 -0.33 -0.07 -2.27 0.00 0.00 179.45 177.99 1ch4 h LEU 105 N 0.62 0.88 0.33 5.20 3.38 -1.07 -1.85 115.31 122.80 1ch4 h LEU 105 Ca 0.03 -0.46 -0.01 0.00 0.09 0.00 0.00 57.88 57.53 1ch4 h LEU 105 Cb 1.05 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 41.55 1ch4 h LEU 105 CO 0.10 1.16 -0.18 0.25 0.09 0.00 0.00 178.44 179.86 1ch4 h LEU 106 N 0.62 -0.45 -0.90 1.67 5.85 -1.20 0.28 115.31 121.17 1ch4 h LEU 106 Ca 0.06 0.02 0.23 0.00 0.84 0.00 0.00 57.88 59.02 1ch4 h LEU 106 Cb 0.91 0.13 -0.13 0.00 0.37 0.00 0.00 40.66 41.94 1ch4 h LEU 106 CO 0.08 -0.30 0.40 0.28 -0.34 0.00 0.00 178.44 178.56 1ch4 h SER 107 N -0.48 0.34 -0.40 1.25 0.02 -1.33 -0.50 113.55 112.44 1ch4 h SER 107 Ca -0.04 0.16 -0.13 0.00 -0.84 0.00 0.00 61.79 60.93 1ch4 h SER 107 Cb 0.39 0.14 -0.01 0.00 0.14 0.00 0.00 62.40 63.05 1ch4 h SER 107 CO 0.05 -0.01 -0.27 -0.74 -1.14 0.00 0.00 176.83 174.73 1ch4 h HIS 108 N 0.40 1.05 -0.46 3.45 -0.00 -0.71 -1.92 115.15 116.95 1ch4 h HIS 108 Ca 0.57 -0.28 -0.03 0.00 -0.00 0.00 0.00 60.37 60.63 1ch4 h HIS 108 Cb 1.09 -0.23 -0.02 0.00 -0.00 0.00 0.00 27.41 28.25 1ch4 h HIS 108 CO -0.13 1.08 0.16 0.00 -0.00 0.00 0.00 177.93 179.04 1ch4 h LEU 110 N 0.66 0.09 -0.51 0.00 5.85 -0.87 -1.88 115.31 118.65 1ch4 h LEU 110 Ca 0.16 -0.34 0.08 0.00 0.84 0.00 0.00 57.88 58.61 1ch4 h LEU 110 Cb 0.18 -0.03 -0.06 0.00 0.37 0.00 0.00 40.66 41.12 1ch4 h LEU 110 CO -0.01 0.41 0.15 -0.07 -0.34 0.00 0.00 178.44 178.58 1ch4 h LEU 111 N -0.22 0.11 -0.78 2.25 4.07 -1.13 -0.00 115.31 119.60 1ch4 h LEU 111 Ca 0.01 0.07 0.04 0.00 0.08 0.00 0.00 57.88 58.09 1ch4 h LEU 111 Cb 0.37 0.08 -0.05 0.00 1.08 0.00 0.00 40.66 42.14 1ch4 h LEU 111 CO 0.00 0.09 0.49 0.58 -1.08 0.00 0.00 178.44 178.52 1ch4 h VAL 112 N 0.31 1.09 0.00 1.22 2.07 -1.27 0.36 116.25 120.03 1ch4 h VAL 112 Ca 0.25 -0.32 -0.11 0.00 0.82 0.00 0.00 66.70 67.34 1ch4 h VAL 112 Cb 0.30 0.07 -0.02 0.00 -1.52 0.00 0.00 31.29 30.13 1ch4 h VAL 112 CO -0.29 0.17 -0.53 0.71 0.02 0.00 0.00 177.57 177.65 1ch4 h THR 113 N 0.94 0.98 -0.26 2.57 1.35 -0.47 -2.69 112.91 115.32 1ch4 h THR 113 Ca 0.32 -2.20 -0.06 0.00 -0.55 0.00 0.00 66.41 63.91 1ch4 h THR 113 Cb 0.05 2.36 -0.01 0.00 -1.73 0.00 0.00 68.15 68.82 1ch4 h THR 113 CO -0.13 0.52 -0.09 -0.07 -0.25 0.00 0.00 175.52 175.51 1ch4 h LEU 114 N 0.00 0.53 -0.99 3.87 4.07 -0.46 -1.08 115.31 121.23 1ch4 h LEU 114 Ca -0.01 -0.39 0.11 0.00 0.08 0.00 0.00 57.88 57.67 1ch4 h LEU 114 Cb 1.32 -0.14 -0.08 0.00 1.08 0.00 0.00 40.66 42.83 1ch4 h LEU 114 CO 0.07 0.79 0.63 0.00 -1.08 0.00 0.00 178.44 178.85 1ch4 h ALA 115 N 0.75 1.47 -0.00 1.53 0.00 -0.84 0.25 119.26 122.40 1ch4 h ALA 115 Ca 0.06 0.01 -0.15 0.00 0.00 0.00 0.00 54.91 54.83 1ch4 h ALA 115 Cb 0.58 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 1ch4 h ALA 115 CO 0.03 0.27 -0.71 0.00 0.00 0.00 0.00 179.25 178.85 1ch4 h ALA 116 N 1.51 0.82 0.00 0.00 0.00 -1.25 -2.54 119.26 117.81 1ch4 h ALA 116 Ca 0.48 -0.64 -0.30 0.00 0.00 0.00 0.00 54.91 54.45 1ch4 h ALA 116 Cb 0.41 -0.11 -0.05 0.00 0.00 0.00 0.00 17.79 18.04 1ch4 h ALA 116 CO -0.24 0.87 -1.74 0.72 0.00 0.00 0.00 179.25 178.86 1ch4 n HIS 117 N -3.71 0.98 -2.57 0.00 -0.00 -0.43 -4.53 115.22 104.96 1ch4 n HIS 117 Ca -0.01 0.35 -0.22 0.00 -0.00 0.00 0.00 57.72 57.83 1ch4 n HIS 117 Cb 0.69 -1.18 0.00 0.00 -0.00 0.00 0.00 29.99 29.50 1ch4 n HIS 117 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1ch4 n LEU 118 N -3.05 3.80 -0.35 2.41 4.77 0.78 -4.94 117.00 120.41 1ch4 n LEU 118 Ca -0.18 -4.87 0.07 0.00 -0.03 0.00 0.00 56.01 51.00 1ch4 n LEU 118 Cb 1.06 -0.22 0.23 0.00 -2.33 0.00 0.00 43.42 42.16 1ch4 n LEU 118 CO 0.45 2.08 1.22 1.55 -1.33 0.00 0.00 177.39 181.36 1ch4 h PRO 119 N 2.72 0.94 -0.02 3.23 0.13 -1.66 0.17 132.00 137.51 1ch4 h PRO 119 Ca 0.19 -0.06 -0.09 0.00 -0.87 0.00 0.00 66.00 65.17 1ch4 h PRO 119 Cb 0.96 -0.21 -0.01 0.00 0.13 0.00 0.00 31.00 31.87 1ch4 h PRO 119 CO 0.75 0.62 -0.42 0.00 -0.23 0.00 0.00 178.00 178.72 1ch4 h ALA 120 N 1.53 1.27 0.00 -0.56 0.00 -1.92 -2.69 119.26 116.89 1ch4 h ALA 120 Ca 0.49 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1ch4 h ALA 120 Cb 0.49 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1ch4 h ALA 120 CO -0.27 0.54 -0.85 0.93 0.00 0.00 0.00 179.25 179.60 1ch4 h GLU 121 N 0.03 0.00 -3.71 0.00 3.07 -1.14 -3.41 114.58 109.42 1ch4 h GLU 121 Ca -0.00 0.00 -0.76 0.00 -0.50 0.00 0.00 59.36 58.10 1ch4 h GLU 121 Cb 0.76 0.00 -0.17 0.00 -0.84 0.00 0.00 28.75 28.50 1ch4 h GLU 121 CO 0.06 0.00 1.78 0.34 -1.40 0.00 0.00 179.01 179.79 1ch4 n PHE 122 N -2.73 3.32 -2.65 4.33 7.35 -0.20 -4.83 117.46 122.05 1ch4 n PHE 122 Ca 0.01 -2.90 -0.32 0.00 -0.76 0.00 0.00 57.45 53.47 1ch4 n PHE 122 Cb 0.55 -1.94 -0.05 0.00 0.35 0.00 0.00 39.48 38.38 1ch4 n PHE 122 CO 0.00 0.00 0.00 0.99 -0.76 0.00 0.00 176.76 176.99 1ch4 s THR 123 N 0.35 4.48 0.41 -2.13 2.01 -1.26 -4.85 115.64 114.65 1ch4 s THR 123 Ca 0.39 1.32 0.15 0.00 0.31 0.00 0.00 61.69 63.86 1ch4 s THR 123 Cb 0.07 -3.66 0.36 0.00 0.01 0.00 0.00 72.50 69.28 1ch4 s THR 123 CO 0.01 -0.49 1.88 -0.65 -0.69 0.00 0.00 174.62 174.69 1ch4 h PRO 124 N 1.46 0.44 -0.36 4.92 0.11 -1.98 0.71 132.00 137.31 1ch4 h PRO 124 Ca -0.48 -0.03 -0.15 0.00 0.11 0.00 0.00 66.00 65.45 1ch4 h PRO 124 Cb 1.18 -0.10 -0.01 0.00 0.11 0.00 0.00 31.00 32.18 1ch4 h PRO 124 CO 0.61 0.29 -0.39 0.00 -0.21 0.00 0.00 178.00 178.31 1ch4 h ALA 125 N 1.62 0.63 0.07 -0.75 0.00 -1.98 0.13 119.26 118.98 1ch4 h ALA 125 Ca 0.43 -0.45 -0.24 0.00 0.00 0.00 0.00 54.91 54.64 1ch4 h ALA 125 Cb 0.97 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 1ch4 h ALA 125 CO -0.16 0.67 -1.10 -0.39 0.00 0.00 0.00 179.25 178.27 1ch4 h VAL 126 N 0.71 1.57 -0.70 0.00 -1.51 -1.39 -1.42 116.25 113.51 1ch4 h VAL 126 Ca 0.06 -3.11 0.08 0.00 -1.23 0.00 0.00 66.70 62.49 1ch4 h VAL 126 Cb 0.97 2.84 -0.06 0.00 -2.13 0.00 0.00 31.29 32.90 1ch4 h VAL 126 CO 0.09 0.90 0.37 -0.74 -1.23 0.00 0.00 177.57 176.97 1ch4 h HIS 127 N 0.06 0.68 -0.47 5.19 6.17 -0.85 0.23 115.15 126.15 1ch4 h HIS 127 Ca -0.08 0.03 -0.08 0.00 0.71 0.00 0.00 60.37 60.95 1ch4 h HIS 127 Cb 1.83 -0.20 -0.02 0.00 2.52 0.00 0.00 27.41 31.54 1ch4 h HIS 127 CO 0.04 0.29 -0.02 0.00 0.71 0.00 0.00 177.93 178.95 1ch4 h ALA 128 N 1.39 0.63 -0.60 5.26 0.00 -0.45 -0.48 119.26 125.02 1ch4 h ALA 128 Ca 0.33 -0.29 -0.03 0.00 0.00 0.00 0.00 54.91 54.92 1ch4 h ALA 128 Cb 0.28 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.87 1ch4 h ALA 128 CO -0.22 0.45 0.26 0.77 0.00 0.00 0.00 179.25 180.51 1ch4 h SER 129 N 0.69 0.81 -0.04 0.00 0.02 -0.55 -2.14 113.55 112.34 1ch4 h SER 129 Ca 0.13 -0.15 -0.11 0.00 -0.84 0.00 0.00 61.79 60.82 1ch4 h SER 129 Cb 0.53 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.85 1ch4 h SER 129 CO 0.03 0.73 -0.32 -0.07 -1.14 0.00 0.00 176.83 176.06 1ch4 h LEU 130 N 0.82 0.52 -0.84 5.07 3.38 -0.51 -2.23 115.31 121.52 1ch4 h LEU 130 Ca 0.20 -0.20 -0.08 0.00 0.09 0.00 0.00 57.88 57.90 1ch4 h LEU 130 Cb 0.16 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.75 1ch4 h LEU 130 CO -0.02 0.81 0.03 -0.78 0.09 0.00 0.00 178.44 178.56 1ch4 h ASP 131 N 0.43 0.86 -0.54 -0.43 3.58 -0.56 -1.07 116.42 118.68 1ch4 h ASP 131 Ca 0.05 -0.21 -0.02 0.00 0.42 0.00 0.00 57.03 57.27 1ch4 h ASP 131 Cb 0.77 -0.23 -0.02 0.00 1.72 0.00 0.00 39.33 41.57 1ch4 h ASP 131 CO 0.06 0.90 0.25 0.11 -2.88 0.00 0.00 179.24 177.68 1ch4 h LYS 132 N 0.83 0.78 -0.03 0.28 1.57 -0.83 0.17 116.57 119.35 1ch4 h LYS 132 Ca 0.16 -0.12 -0.00 0.00 -1.87 0.00 0.00 60.65 58.82 1ch4 h LYS 132 Cb 0.46 -0.14 -0.00 0.00 0.08 0.00 0.00 32.23 32.63 1ch4 h LYS 132 CO 0.02 0.65 0.01 0.28 -0.57 0.00 0.00 179.45 179.85 1ch4 h VAL 133 N 0.73 1.12 -0.94 0.50 2.07 -1.25 -1.06 116.25 117.41 1ch4 h VAL 133 Ca 0.18 -0.35 0.11 0.00 0.82 0.00 0.00 66.70 67.46 1ch4 h VAL 133 Cb 0.14 1.31 -0.08 0.00 -1.52 0.00 0.00 31.29 31.13 1ch4 h VAL 133 CO -0.02 0.10 0.58 -0.07 0.02 0.00 0.00 177.57 178.17 1ch4 h LEU 134 N -0.10 0.85 -0.78 2.57 4.07 -1.05 -0.54 115.31 120.33 1ch4 h LEU 134 Ca 0.01 0.04 -0.10 0.00 0.08 0.00 0.00 57.88 57.91 1ch4 h LEU 134 Cb 0.15 -0.12 -0.02 0.00 1.08 0.00 0.00 40.66 41.75 1ch4 h LEU 134 CO -0.00 0.47 -0.20 0.00 -1.08 0.00 0.00 178.44 177.63 1ch4 h ALA 135 N 1.50 0.96 -0.32 1.53 0.00 -0.65 -1.58 119.26 120.69 1ch4 h ALA 135 Ca 0.46 -0.35 -0.17 0.00 0.00 0.00 0.00 54.91 54.85 1ch4 h ALA 135 Cb 0.42 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 1ch4 h ALA 135 CO -0.25 0.61 -0.47 0.77 0.00 0.00 0.00 179.25 179.91 1ch4 h SER 136 N 0.63 0.97 -0.39 0.00 0.02 -0.25 -0.99 113.55 113.55 1ch4 h SER 136 Ca 0.09 -0.50 -0.03 0.00 -0.84 0.00 0.00 61.79 60.51 1ch4 h SER 136 Cb 0.68 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 62.92 1ch4 h SER 136 CO 0.05 1.29 0.11 0.58 -1.14 0.00 0.00 176.83 177.72 1ch4 h VAL 137 N 0.69 1.22 -0.19 2.27 2.07 -1.01 -1.53 116.25 119.77 1ch4 h VAL 137 Ca 0.03 -0.74 0.03 0.00 0.82 0.00 0.00 66.70 66.84 1ch4 h VAL 137 Cb 1.07 0.96 -0.03 0.00 -1.52 0.00 0.00 31.29 31.78 1ch4 h VAL 137 CO 0.11 0.26 0.03 0.28 0.02 0.00 0.00 177.57 178.26 1ch4 h SER 138 N 0.49 -0.01 -0.25 0.57 0.02 -1.21 0.13 113.55 113.28 1ch4 h SER 138 Ca 0.12 0.03 -0.04 0.00 -0.84 0.00 0.00 61.79 61.07 1ch4 h SER 138 Cb 0.28 0.05 -0.02 0.00 0.14 0.00 0.00 62.40 62.85 1ch4 h SER 138 CO -0.00 0.02 0.06 0.71 -1.14 0.00 0.00 176.83 176.48 1ch4 h THR 139 N 0.10 1.17 -0.07 -2.27 1.35 -0.89 -1.70 112.91 110.60 1ch4 h THR 139 Ca 0.09 -0.63 -0.03 0.00 -0.55 0.00 0.00 66.41 65.28 1ch4 h THR 139 Cb 0.09 0.85 -0.00 0.00 -1.73 0.00 0.00 68.15 67.36 1ch4 h THR 139 CO -0.12 0.22 -0.08 0.58 -0.25 0.00 0.00 175.52 175.88 1ch4 h VAL 140 N 0.49 1.38 0.00 6.82 2.07 -0.80 -1.43 116.25 124.78 1ch4 h VAL 140 Ca 0.11 -1.26 -0.01 0.00 0.82 0.00 0.00 66.70 66.37 1ch4 h VAL 140 Cb 0.23 2.06 -0.00 0.00 -1.52 0.00 0.00 31.29 32.06 1ch4 h VAL 140 CO 0.00 0.35 -0.03 -0.07 0.02 0.00 0.00 177.57 177.84 1ch4 h LEU 141 N -0.27 0.00 -0.54 2.57 4.07 -0.43 0.15 115.31 120.87 1ch4 h LEU 141 Ca 0.01 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.97 1ch4 h LEU 141 Cb 0.60 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.34 1ch4 h LEU 141 CO 0.02 0.03 -0.29 0.41 -1.08 0.00 0.00 178.44 177.52 1ch4 n THR 142 N -3.22 0.00 -0.32 0.22 -1.04 -0.67 -4.54 114.28 104.71 1ch4 n THR 142 Ca -0.01 -0.14 0.06 0.00 -2.04 0.00 0.00 64.05 61.92 1ch4 n THR 142 Cb 0.19 0.50 0.14 0.00 -1.82 0.00 0.00 70.33 69.34 1ch4 n THR 142 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 1ch4 n SER 143 N -0.61 -0.30 -0.69 8.00 7.64 0.04 -2.12 113.62 125.58 1ch4 n SER 143 Ca 0.12 1.55 0.00 0.00 1.01 0.00 0.00 58.87 61.55 1ch4 n SER 143 Cb 0.36 -0.48 0.00 0.00 -1.01 0.00 0.00 64.21 63.08 1ch4 n SER 143 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1ch4 n LYS 144 N -5.45 0.83 0.00 1.43 5.02 -1.26 -1.88 118.16 116.84 1ch4 n LYS 144 Ca 0.15 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.44 1ch4 n LYS 144 Cb 0.48 -1.29 0.00 0.00 -0.02 0.00 0.00 35.03 34.21 1ch4 n LYS 144 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1ch4 n TYR 145 N 0.28 0.00 -1.34 2.13 4.01 -0.90 -4.81 117.16 116.53 1ch4 n TYR 145 Ca 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.74 1ch4 n TYR 145 Cb 0.29 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.32 1ch4 n TYR 145 CO 0.00 0.00 0.00 -2.13 -0.46 0.00 0.00 176.86 174.27