#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1y22 n HIS 2 N 0.00 3.36 -4.00 2.03 -0.00 -1.26 -4.98 115.22 110.37 1y22 n HIS 2 Ca 0.00 -3.11 -0.36 0.00 -0.00 0.00 0.00 57.72 54.25 1y22 n HIS 2 Cb 0.00 -0.76 -0.07 0.00 -0.00 0.00 0.00 29.99 29.16 1y22 n HIS 2 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1y22 s LEU 3 N -3.86 4.14 0.32 0.27 1.43 -1.26 -5.09 118.68 114.63 1y22 s LEU 3 Ca 0.46 0.35 -0.27 0.00 -1.03 0.00 0.00 54.13 53.64 1y22 s LEU 3 Cb 0.30 -2.00 -0.10 0.00 0.03 0.00 0.00 46.19 44.42 1y22 s LEU 3 CO -0.19 0.37 0.98 -0.89 0.23 0.00 0.00 176.35 176.84 1y22 s THR 4 N -0.79 4.04 0.44 5.49 2.01 -1.26 -4.81 115.64 120.76 1y22 s THR 4 Ca 0.13 1.75 0.23 0.00 0.31 0.00 0.00 61.69 64.12 1y22 s THR 4 Cb -0.12 -4.00 0.43 0.00 0.01 0.00 0.00 72.50 68.83 1y22 s THR 4 CO 0.03 0.20 1.79 1.55 -0.69 0.00 0.00 174.62 177.49 1y22 h PRO 5 N 3.27 0.27 -0.45 4.92 0.13 -1.98 1.39 132.00 139.55 1y22 h PRO 5 Ca -0.47 -0.02 -0.13 0.00 -0.87 0.00 0.00 66.00 64.52 1y22 h PRO 5 Cb 1.20 -0.06 -0.01 0.00 0.13 0.00 0.00 31.00 32.25 1y22 h PRO 5 CO 0.65 0.18 -0.22 0.93 -0.23 0.00 0.00 178.00 179.31 1y22 h GLU 6 N 0.28 0.92 -0.08 0.86 3.07 -1.99 -1.32 114.58 116.32 1y22 h GLU 6 Ca 0.57 -0.39 -0.22 0.00 -0.50 0.00 0.00 59.36 58.83 1y22 h GLU 6 Cb 1.68 -0.04 0.01 0.00 -0.84 0.00 0.00 28.75 29.56 1y22 h GLU 6 CO -0.21 1.04 -0.83 0.93 -1.40 0.00 0.00 179.01 178.55 1y22 h GLU 7 N 0.80 0.58 -0.37 2.33 5.08 0.11 -2.75 114.58 120.37 1y22 h GLU 7 Ca 0.11 -0.52 -0.00 0.00 -1.00 0.00 0.00 59.36 57.94 1y22 h GLU 7 Cb 0.78 0.12 -0.02 0.00 0.50 0.00 0.00 28.75 30.13 1y22 h GLU 7 CO 0.06 1.14 0.23 0.87 -1.00 0.00 0.00 179.01 180.32 1y22 h LYS 8 N 0.38 0.50 -0.21 2.33 1.57 0.51 -2.45 116.57 119.19 1y22 h LYS 8 Ca -0.06 -0.04 -0.07 0.00 -1.87 0.00 0.00 60.65 58.61 1y22 h LYS 8 Cb 1.44 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 33.63 1y22 h LYS 8 CO 0.16 0.36 -0.17 0.66 -0.57 0.00 0.00 179.45 179.89 1y22 h SER 9 N 0.49 0.35 -0.22 0.86 4.64 -1.22 -2.23 113.55 116.21 1y22 h SER 9 Ca 0.13 -0.09 -0.16 0.00 -0.47 0.00 0.00 61.79 61.20 1y22 h SER 9 Cb -0.02 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 61.98 1y22 h SER 9 CO -0.03 0.54 -0.48 0.00 -0.87 0.00 0.00 176.83 175.99 1y22 h ALA 10 N 1.50 0.36 0.82 5.18 0.00 -1.27 -1.06 119.26 124.79 1y22 h ALA 10 Ca 0.06 -0.49 -0.04 0.00 0.00 0.00 0.00 54.91 54.44 1y22 h ALA 10 Cb 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1y22 h ALA 10 CO 0.03 0.52 -0.44 0.28 0.00 0.00 0.00 179.25 179.65 1y22 h VAL 11 N 0.44 0.00 -0.52 0.00 2.07 -1.31 -2.80 116.25 114.12 1y22 h VAL 11 Ca 0.00 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.63 1y22 h VAL 11 Cb 1.09 0.00 -0.10 0.00 -1.52 0.00 0.00 31.29 30.76 1y22 h VAL 11 CO 0.11 0.00 -0.19 0.74 0.02 0.00 0.00 177.57 178.25 1y22 h THR 12 N -1.16 0.38 0.00 2.57 2.02 -1.46 -1.52 112.91 113.74 1y22 h THR 12 Ca -0.11 0.00 -0.07 0.00 0.77 0.00 0.00 66.41 67.00 1y22 h THR 12 Cb 0.90 0.38 -0.01 0.00 -1.74 0.00 0.00 68.15 67.68 1y22 h THR 12 CO 0.16 0.00 -0.32 0.00 0.37 0.00 0.00 175.52 175.73 1y22 h ALA 13 N 1.35 1.17 0.14 6.16 0.00 -1.21 -2.95 119.26 123.92 1y22 h ALA 13 Ca 0.25 -0.29 -0.31 0.00 0.00 0.00 0.00 54.91 54.55 1y22 h ALA 13 Cb 0.45 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.19 1y22 h ALA 13 CO -0.57 0.40 -1.53 1.25 0.00 0.00 0.00 179.25 178.80 1y22 h LEU 14 N 0.00 0.46 -1.31 0.00 7.12 -1.12 -3.32 115.31 117.14 1y22 h LEU 14 Ca -0.00 -0.61 0.08 0.00 0.13 0.00 0.00 57.88 57.48 1y22 h LEU 14 Cb 0.71 -0.15 -0.05 0.00 -0.53 0.00 0.00 40.66 40.64 1y22 h LEU 14 CO 0.04 1.51 0.52 -0.25 -0.13 0.00 0.00 178.44 180.13 1y22 h TRP 15 N 0.08 0.83 -0.55 1.25 2.91 -1.21 -1.11 115.95 118.16 1y22 h TRP 15 Ca -0.25 0.02 0.14 0.00 1.13 0.00 0.00 58.89 59.93 1y22 h TRP 15 Cb 2.03 -0.27 -0.03 0.00 -0.51 0.00 0.00 29.16 30.39 1y22 h TRP 15 CO 0.07 0.41 0.38 0.78 -1.03 0.00 0.00 178.44 179.06 1y22 h GLY 16 N 0.80 0.18 -1.08 2.65 0.00 -1.62 0.35 103.07 104.35 1y22 h GLY 16 Ca 0.36 -0.05 0.00 0.00 0.00 0.00 0.00 47.33 47.64 1y22 h GLY 16 CO -0.13 0.02 0.00 0.28 0.00 0.00 0.00 176.54 176.71 1y22 n LYS 17 N -4.41 1.85 -3.63 4.80 5.02 -0.42 -4.93 118.16 116.43 1y22 n LYS 17 Ca 0.10 -1.28 -0.37 0.00 -2.02 0.00 0.00 58.31 54.73 1y22 n LYS 17 Cb 0.54 -1.40 -0.06 0.00 -0.02 0.00 0.00 35.03 34.09 1y22 n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1y22 s VAL 18 N -1.72 5.24 -0.58 -0.18 1.01 0.11 -5.03 120.40 119.23 1y22 s VAL 18 Ca 0.32 0.58 -0.19 0.00 0.00 0.00 0.00 61.98 62.70 1y22 s VAL 18 Cb 0.18 -3.60 0.10 0.00 0.00 0.00 0.00 36.38 33.06 1y22 s VAL 18 CO 0.26 0.56 0.68 0.21 0.00 0.00 0.00 175.10 176.81 1y22 s ASN 19 N -0.77 6.18 0.48 3.32 3.84 -1.26 -4.91 114.94 121.82 1y22 s ASN 19 Ca 0.20 -1.44 0.18 0.00 0.21 0.00 0.00 52.86 52.00 1y22 s ASN 19 Cb -0.14 -2.29 1.18 0.00 -0.55 0.00 0.00 41.25 39.44 1y22 s ASN 19 CO 0.09 -1.09 2.05 0.58 -2.79 0.00 0.00 177.10 175.94 1y22 h VAL 20 N 5.92 0.97 0.42 -5.21 2.07 -1.96 -1.35 116.25 117.12 1y22 h VAL 20 Ca -0.29 -0.47 -0.02 0.00 0.82 0.00 0.00 66.70 66.73 1y22 h VAL 20 Cb 1.09 1.26 0.00 0.00 -1.52 0.00 0.00 31.29 32.13 1y22 h VAL 20 CO 1.09 0.13 -0.20 0.44 0.02 0.00 0.00 177.57 179.05 1y22 h ASP 21 N 0.00 -0.48 -0.08 0.57 5.19 -1.92 -0.13 116.42 119.58 1y22 h ASP 21 Ca -0.00 0.01 -0.09 0.00 -0.62 0.00 0.00 57.03 56.33 1y22 h ASP 21 Cb 0.25 0.12 0.00 0.00 0.18 0.00 0.00 39.33 39.89 1y22 h ASP 21 CO 0.02 -0.33 -0.30 -0.33 -3.12 0.00 0.00 179.24 175.18 1y22 h GLU 22 N -0.58 0.34 -0.53 3.56 5.08 -1.93 -2.93 114.58 117.59 1y22 h GLU 22 Ca -0.06 -0.26 -0.08 0.00 -1.00 0.00 0.00 59.36 57.96 1y22 h GLU 22 Cb 0.45 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.72 1y22 h GLU 22 CO 0.10 0.90 -0.00 0.28 -1.00 0.00 0.00 179.01 179.28 1y22 h VAL 23 N -0.13 1.25 -0.06 3.13 2.07 -1.28 -2.18 116.25 119.05 1y22 h VAL 23 Ca -0.02 -1.07 -0.00 0.00 0.82 0.00 0.00 66.70 66.43 1y22 h VAL 23 Cb 0.94 0.85 -0.00 0.00 -1.52 0.00 0.00 31.29 31.56 1y22 h VAL 23 CO 0.06 0.38 0.03 1.23 0.02 0.00 0.00 177.57 179.30 1y22 h GLY 24 N 0.99 0.09 0.99 2.17 0.00 -1.10 -0.83 103.07 105.39 1y22 h GLY 24 Ca 0.16 -0.04 -0.07 0.00 0.00 0.00 0.00 47.33 47.38 1y22 h GLY 24 CO 0.02 0.04 0.03 -1.33 0.00 0.00 0.00 176.54 175.31 1y22 h GLY 25 N 0.01 0.90 1.08 4.60 0.00 -1.42 -2.81 103.07 105.42 1y22 h GLY 25 Ca 0.02 -0.64 -0.12 0.00 0.00 0.00 0.00 47.33 46.60 1y22 h GLY 25 CO -0.00 0.59 -0.14 -2.09 0.00 0.00 0.00 176.54 174.89 1y22 h GLU 26 N 0.70 0.98 -0.01 4.80 4.81 -1.33 -1.56 114.58 122.96 1y22 h GLU 26 Ca 0.14 -0.39 -0.00 0.00 -0.13 0.00 0.00 59.36 58.99 1y22 h GLU 26 Cb 0.46 -0.05 -0.00 0.00 0.63 0.00 0.00 28.75 29.79 1y22 h GLU 26 CO 0.02 1.06 0.00 0.00 -0.73 0.00 0.00 179.01 179.36 1y22 h ALA 27 N 0.89 0.01 -0.47 2.92 0.00 -1.17 0.39 119.26 121.84 1y22 h ALA 27 Ca 0.12 -0.11 -0.09 0.00 0.00 0.00 0.00 54.91 54.84 1y22 h ALA 27 Cb 0.71 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 1y22 h ALA 27 CO 0.05 -0.38 -0.08 1.25 0.00 0.00 0.00 179.25 180.10 1y22 h LEU 28 N -0.19 0.81 -0.23 0.00 5.85 -1.56 -1.19 115.31 118.81 1y22 h LEU 28 Ca 0.00 -0.24 -0.16 0.00 0.84 0.00 0.00 57.88 58.32 1y22 h LEU 28 Cb 0.21 -0.22 0.00 0.00 0.37 0.00 0.00 40.66 41.02 1y22 h LEU 28 CO -0.00 0.93 -0.49 1.23 -0.34 0.00 0.00 178.44 179.76 1y22 h GLY 29 N 0.98 0.81 1.01 3.75 0.00 -1.23 -2.30 103.07 106.09 1y22 h GLY 29 Ca 0.13 -0.98 -0.02 0.00 0.00 0.00 0.00 47.33 46.47 1y22 h GLY 29 CO 0.03 0.88 0.38 3.21 0.00 0.00 0.00 176.54 181.04 1y22 h ARG 30 N 0.47 1.00 -0.19 4.80 3.08 -0.77 -2.02 114.38 120.74 1y22 h ARG 30 Ca 0.00 -0.12 0.05 0.00 0.07 0.00 0.00 59.98 59.99 1y22 h ARG 30 Cb 1.10 -0.19 -0.06 0.00 0.08 0.00 0.00 29.97 30.90 1y22 h ARG 30 CO 0.11 0.75 -0.19 1.25 -1.07 0.00 0.00 179.97 180.82 1y22 h LEU 31 N 0.98 -0.60 -2.08 3.04 5.85 -1.11 0.70 115.31 122.08 1y22 h LEU 31 Ca 0.25 0.11 -0.02 0.00 0.84 0.00 0.00 57.88 59.07 1y22 h LEU 31 Cb 0.05 0.29 -0.00 0.00 0.37 0.00 0.00 40.66 41.37 1y22 h LEU 31 CO -0.04 -0.23 -0.08 -0.07 -0.34 0.00 0.00 178.44 177.68 1y22 h LEU 32 N -0.21 0.00 0.09 2.25 3.38 -0.85 -2.17 115.31 117.81 1y22 h LEU 32 Ca 0.12 0.00 -0.37 0.00 0.09 0.00 0.00 57.88 57.72 1y22 h LEU 32 Cb 0.39 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.11 1y22 h LEU 32 CO -0.32 0.08 -2.09 0.00 0.09 0.00 0.00 178.44 176.20 1y22 n ALA 33 N -2.26 1.05 0.01 1.53 0.00 -0.66 -3.71 120.51 116.47 1y22 n ALA 33 Ca -0.02 -0.72 -0.18 0.00 0.00 0.00 0.00 53.44 52.52 1y22 n ALA 33 Cb 0.20 -0.56 -0.11 0.00 0.00 0.00 0.00 19.45 18.98 1y22 n ALA 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1y22 h VAL 34 N 0.05 1.41 -2.68 0.00 2.07 -0.86 -3.37 116.25 112.87 1y22 h VAL 34 Ca -0.45 -2.10 -0.64 0.00 0.82 0.00 0.00 66.70 64.33 1y22 h VAL 34 Cb 2.01 2.56 -0.40 0.00 -1.52 0.00 0.00 31.29 33.95 1y22 h VAL 34 CO 0.05 0.62 -0.37 -1.22 0.02 0.00 0.00 177.57 176.66 1y22 n TYR 35 N -4.17 3.51 -0.27 1.57 4.01 -0.82 -4.97 117.16 116.03 1y22 n TYR 35 Ca -0.10 -4.05 0.33 0.00 -0.16 0.00 0.00 57.90 53.92 1y22 n TYR 35 Cb 0.70 -0.73 0.69 0.00 -0.31 0.00 0.00 39.34 39.68 1y22 n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1y22 h PRO 36 N 4.90 0.00 0.00 -0.72 0.13 -1.74 -0.70 132.00 133.86 1y22 h PRO 36 Ca 0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 1y22 h PRO 36 Cb 0.70 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.83 1y22 h PRO 36 CO 0.86 0.00 0.00 0.11 -0.23 0.00 0.00 178.00 178.74 1y22 h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -2.29 115.95 113.39 1y22 h TRP 37 Ca 0.52 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.50 1y22 h TRP 37 Cb 2.40 0.00 0.00 0.00 0.08 0.00 0.00 29.16 31.64 1y22 h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1y22 n THR 38 N -2.42 0.84 0.51 0.12 -2.24 -0.27 -2.82 114.28 108.00 1y22 n THR 38 Ca 0.02 0.21 0.11 0.00 -2.27 0.00 0.00 64.05 62.11 1y22 n THR 38 Cb 0.23 -0.92 0.43 0.00 -2.10 0.00 0.00 70.33 67.97 1y22 n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1y22 n GLN 39 N -1.52 0.12 0.33 -0.78 6.02 -0.86 -3.19 117.38 117.50 1y22 n GLN 39 Ca 0.04 0.30 0.19 0.00 -0.01 0.00 0.00 57.00 57.52 1y22 n GLN 39 Cb 0.20 -1.71 1.01 0.00 1.02 0.00 0.00 30.24 30.77 1y22 n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1y22 h ARG 40 N 0.00 0.00 -0.01 -1.09 0.11 -1.75 -1.16 114.38 110.48 1y22 h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1y22 h ARG 40 Cb 0.38 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.46 1y22 h ARG 40 CO 0.00 0.00 -0.65 1.19 0.10 0.00 0.00 179.97 180.61 1y22 n PHE 41 N -2.95 0.00 -2.69 4.08 3.01 -1.19 -4.58 117.46 113.14 1y22 n PHE 41 Ca -0.02 0.00 -0.23 0.00 1.01 0.00 0.00 57.45 58.21 1y22 n PHE 41 Cb 0.21 -0.04 -0.01 0.00 -0.01 0.00 0.00 39.48 39.63 1y22 n PHE 41 CO 0.00 0.00 0.00 1.19 1.01 0.00 0.00 176.76 178.96 1y22 n PHE 42 N -0.80 2.88 0.09 1.38 3.01 -0.44 -4.82 117.46 118.75 1y22 n PHE 42 Ca 0.07 -3.33 -0.11 0.00 1.01 0.00 0.00 57.45 55.08 1y22 n PHE 42 Cb 0.39 -0.26 -0.07 0.00 -0.01 0.00 0.00 39.48 39.52 1y22 n PHE 42 CO 0.00 0.00 0.00 0.93 1.01 0.00 0.00 176.76 178.70 1y22 h GLU 43 N 2.79 0.22 0.00 -1.08 4.39 -1.81 -3.16 114.58 115.93 1y22 h GLU 43 Ca 0.17 -0.29 0.00 0.00 0.34 0.00 0.00 59.36 59.58 1y22 h GLU 43 Cb 0.87 0.10 0.00 0.00 -0.10 0.00 0.00 28.75 29.62 1y22 h GLU 43 CO 0.75 1.07 0.00 -1.13 -1.16 0.00 0.00 179.01 178.54 1y22 n SER 44 N -3.58 0.00 0.15 1.42 3.41 -1.26 -2.55 113.62 111.20 1y22 n SER 44 Ca -0.05 0.38 0.03 0.00 -0.26 0.00 0.00 58.87 58.97 1y22 n SER 44 Cb 0.90 -0.44 0.06 0.00 -0.26 0.00 0.00 64.21 64.48 1y22 n SER 44 CO 0.00 0.00 0.00 -0.26 -0.16 0.00 0.00 175.04 174.62 1y22 h PHE 45 N 0.00 0.00 0.00 7.33 0.05 -1.94 -3.50 116.94 118.89 1y22 h PHE 45 Ca 0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 1y22 h PHE 45 Cb 0.22 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.17 1y22 h PHE 45 CO 0.00 0.47 0.00 0.41 -0.18 0.00 0.00 178.31 179.01 1y22 n GLY 46 N 1.12 0.09 3.58 -1.45 0.00 -1.06 -4.81 105.19 102.66 1y22 n GLY 46 Ca 0.02 -1.73 -0.42 0.00 0.00 0.00 0.00 46.02 43.88 1y22 n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1y22 s ASP 47 N -4.00 6.53 -0.16 1.61 3.68 -1.26 -4.89 116.67 118.19 1y22 s ASP 47 Ca 0.00 0.33 0.17 0.00 2.13 0.00 0.00 52.55 55.17 1y22 s ASP 47 Cb 0.00 -2.38 0.44 0.00 -1.45 0.00 0.00 42.92 39.52 1y22 s ASP 47 CO 0.00 -0.70 1.19 0.18 0.13 0.00 0.00 175.17 175.97 1y22 n LEU 48 N 6.34 2.33 0.25 -1.34 4.77 -1.26 -4.36 117.00 123.73 1y22 n LEU 48 Ca 0.02 -3.31 0.12 0.00 -0.03 0.00 0.00 56.01 52.82 1y22 n LEU 48 Cb 0.48 -0.24 0.58 0.00 -2.33 0.00 0.00 43.42 41.92 1y22 n LEU 48 CO 0.53 1.17 0.89 0.28 -1.33 0.00 0.00 177.39 178.92 1y22 h SER 49 N 1.30 0.00 -5.11 -1.43 0.02 -1.90 -3.45 113.55 102.98 1y22 h SER 49 Ca -0.04 0.00 -0.12 0.00 -0.84 0.00 0.00 61.79 60.79 1y22 h SER 49 Cb 1.39 0.00 -0.17 0.00 0.14 0.00 0.00 62.40 63.76 1y22 h SER 49 CO 0.15 0.15 -0.51 0.42 -1.14 0.00 0.00 176.83 175.90 1y22 s THR 50 N -3.78 0.14 0.18 -2.27 -4.23 -1.26 -5.01 115.64 99.42 1y22 s THR 50 Ca -0.00 -1.18 -0.17 0.00 -1.18 0.00 0.00 61.69 59.16 1y22 s THR 50 Cb 0.11 -1.04 0.13 0.00 1.34 0.00 0.00 72.50 73.03 1y22 s THR 50 CO 0.60 -0.65 1.65 -0.65 -0.54 0.00 0.00 174.62 175.02 1y22 h PRO 51 N 3.44 -0.05 -0.52 3.99 0.11 -1.95 0.29 132.00 137.30 1y22 h PRO 51 Ca -0.33 0.00 0.11 0.00 0.11 0.00 0.00 66.00 65.89 1y22 h PRO 51 Cb 1.18 0.01 -0.10 0.00 0.11 0.00 0.00 31.00 32.21 1y22 h PRO 51 CO 0.53 -0.03 -0.10 -0.44 -0.21 0.00 0.00 178.00 177.75 1y22 h ASP 52 N -0.05 -0.42 0.31 -2.05 3.32 -1.98 0.42 116.42 115.97 1y22 h ASP 52 Ca 0.22 0.15 -0.05 0.00 0.02 0.00 0.00 57.03 57.37 1y22 h ASP 52 Cb 0.38 0.30 -0.01 0.00 0.22 0.00 0.00 39.33 40.23 1y22 h ASP 52 CO -0.49 -0.15 -0.23 0.00 -1.72 0.00 0.00 179.24 176.65 1y22 h ALA 53 N 1.51 1.47 0.00 3.45 0.00 -1.25 -0.93 119.26 123.51 1y22 h ALA 53 Ca 0.26 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 1y22 h ALA 53 Cb 0.40 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.15 1y22 h ALA 53 CO -0.52 0.28 -0.07 0.28 0.00 0.00 0.00 179.25 179.22 1y22 h VAL 54 N 0.00 1.37 -0.00 0.00 2.07 0.22 -2.84 116.25 117.06 1y22 h VAL 54 Ca -0.00 -2.05 -0.00 0.00 0.82 0.00 0.00 66.70 65.46 1y22 h VAL 54 Cb 0.44 2.61 -0.00 0.00 -1.52 0.00 0.00 31.29 32.82 1y22 h VAL 54 CO 0.03 0.46 -0.00 0.24 0.02 0.00 0.00 177.57 178.32 1y22 h MET 55 N -1.00 0.00 0.00 1.57 2.07 -0.29 -2.53 114.93 114.76 1y22 h MET 55 Ca -0.02 -0.00 -0.19 0.00 -2.07 0.00 0.00 59.70 57.42 1y22 h MET 55 Cb 0.81 -0.00 -0.03 0.00 -1.87 0.00 0.00 31.60 30.51 1y22 h MET 55 CO -0.01 0.01 -1.19 0.78 1.07 0.00 0.00 176.91 177.57 1y22 h GLY 56 N 0.02 0.00 -6.41 8.32 0.00 -1.28 -3.46 103.07 100.26 1y22 h GLY 56 Ca 0.00 0.00 -0.58 0.00 0.00 0.00 0.00 47.33 46.75 1y22 h GLY 56 CO 0.00 0.00 1.38 -2.01 0.00 0.00 0.00 176.54 175.91 1y22 n ASN 57 N -3.10 3.42 0.10 0.19 2.85 -0.95 -4.84 115.26 112.93 1y22 n ASN 57 Ca -0.07 0.49 0.03 0.00 -0.11 0.00 0.00 54.58 54.92 1y22 n ASN 57 Cb 0.89 -1.50 0.40 0.00 1.24 0.00 0.00 39.78 40.81 1y22 n ASN 57 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 1y22 h PRO 58 N 13.01 0.29 -0.56 1.20 0.13 -1.89 -1.61 132.00 142.57 1y22 h PRO 58 Ca -0.43 -0.06 -0.05 0.00 -0.87 0.00 0.00 66.00 64.60 1y22 h PRO 58 Cb 1.25 -0.05 -0.03 0.00 0.13 0.00 0.00 31.00 32.31 1y22 h PRO 58 CO 0.96 0.37 0.15 0.87 -0.23 0.00 0.00 178.00 180.12 1y22 h LYS 59 N 0.28 0.86 -0.11 0.86 1.57 -1.88 -1.05 116.57 117.10 1y22 h LYS 59 Ca 0.06 -0.17 -0.03 0.00 -1.87 0.00 0.00 60.65 58.64 1y22 h LYS 59 Cb 0.29 -0.13 -0.00 0.00 0.08 0.00 0.00 32.23 32.47 1y22 h LYS 59 CO 0.01 0.76 -0.04 0.28 -0.57 0.00 0.00 179.45 179.89 1y22 h VAL 60 N 0.83 1.31 -0.60 0.50 2.07 -1.66 -1.80 116.25 116.90 1y22 h VAL 60 Ca 0.18 -1.04 -0.02 0.00 0.82 0.00 0.00 66.70 66.65 1y22 h VAL 60 Cb 0.28 1.77 -0.03 0.00 -1.52 0.00 0.00 31.29 31.79 1y22 h VAL 60 CO -0.00 0.30 0.30 0.11 0.02 0.00 0.00 177.57 178.29 1y22 h LYS 61 N -0.12 0.84 -0.02 1.57 1.57 -1.09 -0.24 116.57 119.08 1y22 h LYS 61 Ca 0.03 -0.10 -0.19 0.00 -1.87 0.00 0.00 60.65 58.52 1y22 h LYS 61 Cb 0.49 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.62 1y22 h LYS 61 CO 0.01 0.64 -0.82 0.00 -0.57 0.00 0.00 179.45 178.72 1y22 h ALA 62 N 1.49 0.57 -0.13 3.86 0.00 -1.18 -2.37 119.26 121.50 1y22 h ALA 62 Ca 0.21 -0.67 -0.19 0.00 0.00 0.00 0.00 54.91 54.26 1y22 h ALA 62 Cb 0.07 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 17.79 1y22 h ALA 62 CO -0.03 0.84 -0.70 1.25 0.00 0.00 0.00 179.25 180.61 1y22 h HIS 63 N 0.16 0.75 -0.85 0.00 -0.00 -0.89 -2.97 115.15 111.36 1y22 h HIS 63 Ca -0.04 -0.32 0.01 0.00 -0.00 0.00 0.00 60.37 60.02 1y22 h HIS 63 Cb 1.41 -0.12 -0.04 0.00 -0.00 0.00 0.00 27.41 28.66 1y22 h HIS 63 CO 0.03 1.10 0.56 0.78 -0.00 0.00 0.00 177.93 180.40 1y22 h GLY 64 N 1.00 1.19 1.70 5.26 0.00 -0.95 -1.40 103.07 109.88 1y22 h GLY 64 Ca -0.03 -0.45 -0.15 0.00 0.00 0.00 0.00 47.33 46.71 1y22 h GLY 64 CO 0.13 0.44 -0.58 1.70 0.00 0.00 0.00 176.54 178.23 1y22 h LYS 65 N 1.15 0.31 -0.31 4.80 3.64 -1.36 -1.82 116.57 122.97 1y22 h LYS 65 Ca 0.31 -0.20 -0.09 0.00 -1.27 0.00 0.00 60.65 59.40 1y22 h LYS 65 Cb -0.13 0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 31.71 1y22 h LYS 65 CO -0.07 0.80 -0.16 -0.22 -2.27 0.00 0.00 179.45 177.53 1y22 h LYS 66 N 0.23 0.66 0.16 1.90 3.64 -1.29 -1.48 116.57 120.40 1y22 h LYS 66 Ca -0.00 -0.29 -0.01 0.00 -1.27 0.00 0.00 60.65 59.08 1y22 h LYS 66 Cb 1.08 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.89 1y22 h LYS 66 CO 0.09 0.89 -0.08 0.28 -2.27 0.00 0.00 179.45 178.36 1y22 h VAL 67 N 0.42 0.97 0.00 2.00 2.07 -1.22 -2.51 116.25 117.98 1y22 h VAL 67 Ca 0.07 -0.69 -0.03 0.00 0.82 0.00 0.00 66.70 66.88 1y22 h VAL 67 Cb 0.70 1.38 -0.00 0.00 -1.52 0.00 0.00 31.29 31.84 1y22 h VAL 67 CO 0.05 0.16 -0.12 -0.07 0.02 0.00 0.00 177.57 177.60 1y22 h LEU 68 N -0.55 0.00 0.40 2.57 -0.00 -1.41 -1.31 115.31 115.01 1y22 h LEU 68 Ca -0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 57.84 1y22 h LEU 68 Cb 0.42 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.08 1y22 h LEU 68 CO 0.04 0.12 -0.29 1.23 -0.00 0.00 0.00 178.44 179.54 1y22 h GLY 69 N 1.23 -0.95 0.68 0.83 0.00 -1.09 0.47 103.07 104.25 1y22 h GLY 69 Ca -0.00 0.41 0.12 0.00 0.00 0.00 0.00 47.33 47.85 1y22 h GLY 69 CO 0.02 -0.32 0.55 0.00 0.00 0.00 0.00 176.54 176.79 1y22 h ALA 70 N -1.41 1.77 0.31 3.60 0.00 -1.16 -1.54 119.26 120.84 1y22 h ALA 70 Ca -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 1y22 h ALA 70 Cb 0.54 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1y22 h ALA 70 CO 0.03 0.03 -0.15 0.35 0.00 0.00 0.00 179.25 179.51 1y22 h PHE 71 N 0.74 -0.38 -0.84 0.00 3.57 -0.95 -2.71 116.94 116.36 1y22 h PHE 71 Ca 0.41 -0.01 0.19 0.00 3.53 0.00 0.00 57.97 62.09 1y22 h PHE 71 Cb 0.56 0.13 -0.11 0.00 2.79 0.00 0.00 35.95 39.31 1y22 h PHE 71 CO -0.00 -0.11 0.35 1.03 -2.23 0.00 0.00 178.31 177.35 1y22 h SER 72 N -0.62 0.30 0.74 0.41 0.87 0.92 0.17 113.55 116.34 1y22 h SER 72 Ca -0.04 0.14 -0.07 0.00 -1.23 0.00 0.00 61.79 60.59 1y22 h SER 72 Cb 0.44 0.12 -0.01 0.00 -0.44 0.00 0.00 62.40 62.51 1y22 h SER 72 CO 0.07 0.04 -0.32 0.44 -0.53 0.00 0.00 176.83 176.53 1y22 h ASP 73 N 0.42 0.00 0.94 6.23 3.32 -1.33 -2.64 116.42 123.36 1y22 h ASP 73 Ca 0.50 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.51 1y22 h ASP 73 Cb 0.87 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.42 1y22 h ASP 73 CO -0.48 0.32 -0.17 1.23 -1.72 0.00 0.00 179.24 178.42 1y22 h GLY 74 N 1.80 0.00 1.40 2.75 0.00 -0.33 -2.79 103.07 105.90 1y22 h GLY 74 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1y22 h GLY 74 CO 0.04 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.62 1y22 n LEU 75 N -3.33 0.00 -0.68 3.11 4.77 -0.97 -1.69 117.00 118.22 1y22 n LEU 75 Ca 0.00 0.20 0.08 0.00 -0.03 0.00 0.00 56.01 56.27 1y22 n LEU 75 Cb 0.40 -0.20 0.07 0.00 -2.33 0.00 0.00 43.42 41.36 1y22 n LEU 75 CO 0.32 -0.07 0.52 0.00 -1.33 0.00 0.00 177.39 176.83 1y22 n ALA 76 N -1.20 2.47 -2.73 -1.18 0.00 -1.05 -4.31 120.51 112.51 1y22 n ALA 76 Ca 0.11 -0.63 -0.04 0.00 0.00 0.00 0.00 53.44 52.88 1y22 n ALA 76 Cb 0.13 -0.57 0.04 0.00 0.00 0.00 0.00 19.45 19.06 1y22 n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1y22 n HIS 77 N 0.95 1.41 0.15 0.00 8.25 -0.68 -4.88 115.22 120.42 1y22 n HIS 77 Ca 0.10 -2.27 0.10 0.00 -0.26 0.00 0.00 57.72 55.39 1y22 n HIS 77 Cb 0.42 -0.26 0.52 0.00 1.12 0.00 0.00 29.99 31.80 1y22 n HIS 77 CO 0.00 0.00 0.00 -0.11 0.64 0.00 0.00 176.34 176.87 1y22 n LEU 78 N -0.52 0.50 -1.07 2.41 7.94 -1.17 -0.48 117.00 124.60 1y22 n LEU 78 Ca 0.11 0.72 0.09 0.00 -1.11 0.00 0.00 56.01 55.82 1y22 n LEU 78 Cb 0.82 -0.77 0.25 0.00 0.53 0.00 0.00 43.42 44.25 1y22 n LEU 78 CO 0.13 -0.89 0.72 0.47 -1.11 0.00 0.00 177.39 176.72 1y22 n ASP 79 N -2.18 3.61 -2.70 1.96 10.43 -1.26 -1.62 116.55 124.79 1y22 n ASP 79 Ca -0.01 -2.08 -0.06 0.00 2.57 0.00 0.00 54.79 55.21 1y22 n ASP 79 Cb 0.07 -0.39 0.07 0.00 1.84 0.00 0.00 41.12 42.71 1y22 n ASP 79 CO 0.00 0.00 0.00 -3.20 -1.07 0.00 0.00 177.20 172.93 1y22 n ASN 80 N 1.06 -1.86 0.08 -2.24 5.15 0.36 -4.62 115.26 113.19 1y22 n ASN 80 Ca 0.19 -2.40 -0.05 0.00 -0.60 0.00 0.00 54.58 51.72 1y22 n ASN 80 Cb 0.58 1.20 0.13 0.00 -0.53 0.00 0.00 39.78 41.16 1y22 n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1y22 h LEU 81 N 3.27 0.31 0.16 1.20 3.38 -1.68 -2.46 115.31 119.50 1y22 h LEU 81 Ca -0.21 -0.17 0.01 0.00 0.09 0.00 0.00 57.88 57.61 1y22 h LEU 81 Cb 1.15 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 41.78 1y22 h LEU 81 CO 0.01 0.81 -0.28 0.50 0.09 0.00 0.00 178.44 179.58 1y22 h LYS 82 N 0.21 -0.50 -0.28 1.13 1.63 -1.89 0.16 116.57 117.04 1y22 h LYS 82 Ca 0.00 0.03 -0.07 0.00 -0.85 0.00 0.00 60.65 59.76 1y22 h LYS 82 Cb 1.05 0.11 -0.02 0.00 -0.60 0.00 0.00 32.23 32.78 1y22 h LYS 82 CO 0.09 -0.33 -0.14 0.78 -3.45 0.00 0.00 179.45 176.39 1y22 h GLY 83 N -0.52 0.51 1.54 5.01 0.00 -1.94 -1.83 103.07 105.84 1y22 h GLY 83 Ca 0.02 -0.36 -0.19 0.00 0.00 0.00 0.00 47.33 46.80 1y22 h GLY 83 CO -0.13 0.33 -0.72 -0.84 0.00 0.00 0.00 176.54 175.18 1y22 h THR 84 N 0.44 1.36 -0.65 4.70 2.02 -0.92 -3.29 112.91 116.58 1y22 h THR 84 Ca 0.08 -2.10 0.00 0.00 0.77 0.00 0.00 66.41 65.16 1y22 h THR 84 Cb 0.51 2.07 0.00 0.00 -1.74 0.00 0.00 68.15 69.00 1y22 h THR 84 CO 0.03 0.64 0.00 0.49 0.37 0.00 0.00 175.52 177.05 1y22 n PHE 85 N -3.86 1.12 0.06 3.16 3.01 0.50 -4.68 117.46 116.78 1y22 n PHE 85 Ca -0.05 -0.56 -0.12 0.00 1.01 0.00 0.00 57.45 57.74 1y22 n PHE 85 Cb 0.70 -0.11 -0.05 0.00 -0.01 0.00 0.00 39.48 40.01 1y22 n PHE 85 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1y22 h ALA 86 N 3.89 -0.51 -0.23 4.37 0.00 -1.40 0.27 119.26 125.65 1y22 h ALA 86 Ca 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.80 1y22 h ALA 86 Cb 1.16 0.59 -0.01 0.00 0.00 0.00 0.00 17.79 19.53 1y22 h ALA 86 CO 0.10 -0.86 -0.23 1.15 0.00 0.00 0.00 179.25 179.41 1y22 h THR 87 N -0.50 1.25 -0.06 0.00 2.02 -1.86 -1.79 112.91 111.98 1y22 h THR 87 Ca 0.06 -1.18 -0.14 0.00 0.77 0.00 0.00 66.41 65.92 1y22 h THR 87 Cb 0.58 1.33 -0.01 0.00 -1.74 0.00 0.00 68.15 68.30 1y22 h THR 87 CO -0.27 0.37 -0.58 0.25 0.37 0.00 0.00 175.52 175.66 1y22 h LEU 88 N 0.38 0.20 -0.16 2.58 5.85 -1.78 -2.10 115.31 120.28 1y22 h LEU 88 Ca 0.06 -0.11 -0.04 0.00 0.84 0.00 0.00 57.88 58.63 1y22 h LEU 88 Cb 0.61 -0.06 -0.00 0.00 0.37 0.00 0.00 40.66 41.58 1y22 h LEU 88 CO 0.04 0.73 -0.06 -1.28 -0.34 0.00 0.00 178.44 177.54 1y22 h SER 89 N 0.13 0.32 -0.54 1.25 0.87 -0.04 -2.01 113.55 113.54 1y22 h SER 89 Ca -0.00 -0.39 -0.00 0.00 -1.23 0.00 0.00 61.79 60.16 1y22 h SER 89 Cb 1.06 -0.09 -0.03 0.00 -0.44 0.00 0.00 62.40 62.90 1y22 h SER 89 CO 0.09 0.64 0.33 -0.33 -0.53 0.00 0.00 176.83 177.03 1y22 h GLU 90 N -0.00 0.73 -0.41 2.24 5.08 -1.28 -2.41 114.58 118.53 1y22 h GLU 90 Ca 0.04 -0.07 0.04 0.00 -1.00 0.00 0.00 59.36 58.38 1y22 h GLU 90 Cb 0.51 -0.15 -0.04 0.00 0.50 0.00 0.00 28.75 29.57 1y22 h GLU 90 CO 0.02 0.53 0.16 1.25 -1.00 0.00 0.00 179.01 179.97 1y22 h LEU 91 N 0.72 0.20 -1.19 1.33 5.85 -1.32 0.67 115.31 121.57 1y22 h LEU 91 Ca 0.19 0.04 -0.07 0.00 0.84 0.00 0.00 57.88 58.88 1y22 h LEU 91 Cb -0.02 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.01 1y22 h LEU 91 CO -0.04 0.15 -0.14 0.45 -0.34 0.00 0.00 178.44 178.52 1y22 h HIS 92 N 0.34 0.42 0.03 1.25 3.86 -1.23 -0.03 115.15 119.79 1y22 h HIS 92 Ca 0.18 -0.06 -0.00 0.00 -1.16 0.00 0.00 60.37 59.33 1y22 h HIS 92 Cb 0.14 -0.11 0.00 0.00 1.06 0.00 0.00 27.41 28.50 1y22 h HIS 92 CO -0.13 0.52 -0.01 0.00 0.86 0.00 0.00 177.93 179.17 1y22 h ASP 94 N -0.30 0.00 0.00 0.00 3.32 -0.98 -2.85 116.42 115.62 1y22 h ASP 94 Ca -0.00 0.00 -0.20 0.00 0.02 0.00 0.00 57.03 56.84 1y22 h ASP 94 Cb 0.03 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.55 1y22 h ASP 94 CO 0.01 0.41 -1.70 0.29 -1.72 0.00 0.00 179.24 176.52 1y22 n LYS 95 N -3.64 0.28 0.04 3.56 4.01 -0.13 -4.79 118.16 117.49 1y22 n LYS 95 Ca -0.01 0.10 0.02 0.00 -0.51 0.00 0.00 58.31 57.92 1y22 n LYS 95 Cb 0.50 -1.03 -0.07 0.00 -0.51 0.00 0.00 35.03 33.93 1y22 n LYS 95 CO 0.00 0.00 0.00 -0.07 -1.11 0.00 0.00 177.40 176.22 1y22 h LEU 96 N -0.32 0.00 -1.61 -0.35 3.38 -1.33 -3.49 115.31 111.59 1y22 h LEU 96 Ca -0.31 0.00 -0.39 0.00 0.09 0.00 0.00 57.88 57.27 1y22 h LEU 96 Cb 1.32 0.00 0.09 0.00 0.09 0.00 0.00 40.66 42.16 1y22 h LEU 96 CO -0.15 0.49 -0.79 1.41 0.09 0.00 0.00 178.44 179.48 1y22 n HIS 97 N -2.86 -2.11 -3.39 1.13 8.25 0.27 -4.96 115.22 111.55 1y22 n HIS 97 Ca -0.08 0.89 -0.38 0.00 -0.26 0.00 0.00 57.72 57.89 1y22 n HIS 97 Cb 0.79 -4.65 -0.07 0.00 1.12 0.00 0.00 29.99 27.18 1y22 n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1y22 s VAL 98 N -3.51 5.20 0.10 1.59 1.01 -0.56 -5.03 120.40 119.20 1y22 s VAL 98 Ca 0.10 0.71 -0.31 0.00 0.00 0.00 0.00 61.98 62.48 1y22 s VAL 98 Cb -0.05 -3.73 -0.08 0.00 0.00 0.00 0.00 36.38 32.53 1y22 s VAL 98 CO 0.78 0.26 1.42 -0.62 0.00 0.00 0.00 175.10 176.94 1y22 s ASP 99 N 0.99 6.80 0.45 3.32 3.68 -1.26 -4.77 116.67 125.88 1y22 s ASP 99 Ca 0.19 2.32 0.21 0.00 2.13 0.00 0.00 52.55 57.40 1y22 s ASP 99 Cb -0.15 -2.58 1.13 0.00 -1.45 0.00 0.00 42.92 39.87 1y22 s ASP 99 CO 0.08 -0.69 1.58 -0.65 0.13 0.00 0.00 175.17 175.62 1y22 h PRO 100 N 7.08 0.00 -0.01 4.34 0.11 -1.97 -1.23 132.00 140.32 1y22 h PRO 100 Ca -0.41 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.66 1y22 h PRO 100 Cb 1.20 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.31 1y22 h PRO 100 CO 0.88 0.00 -0.16 1.49 -0.21 0.00 0.00 178.00 180.00 1y22 h GLU 101 N 0.00 0.02 -0.61 1.05 4.57 -1.98 -1.84 114.58 115.79 1y22 h GLU 101 Ca 0.00 -0.00 0.05 0.00 -1.18 0.00 0.00 59.36 58.23 1y22 h GLU 101 Cb 0.54 -0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 29.10 1y22 h GLU 101 CO 0.00 0.18 0.40 -0.91 -1.18 0.00 0.00 179.01 177.50 1y22 h ASN 102 N 0.02 0.56 -0.18 1.04 -0.26 -1.60 -1.32 115.58 113.84 1y22 h ASN 102 Ca 0.00 -0.00 -0.07 0.00 -0.56 0.00 0.00 56.30 55.67 1y22 h ASN 102 Cb 0.29 -0.12 -0.02 0.00 -1.06 0.00 0.00 38.32 37.41 1y22 h ASN 102 CO 0.02 0.38 -0.09 -0.26 -1.06 0.00 0.00 177.43 176.42 1y22 h PHE 103 N 0.65 0.56 0.06 1.19 0.04 -1.51 -0.96 116.94 116.96 1y22 h PHE 103 Ca 0.25 -0.08 -0.26 0.00 2.80 0.00 0.00 57.97 60.68 1y22 h PHE 103 Cb 0.19 -0.15 0.01 0.00 2.20 0.00 0.00 35.95 38.20 1y22 h PHE 103 CO -0.00 0.61 -1.10 0.00 -0.60 0.00 0.00 178.31 177.22 1y22 h ARG 104 N 0.49 0.51 -0.16 1.51 3.08 -1.32 -2.01 114.38 116.48 1y22 h ARG 104 Ca 0.10 -0.62 -0.00 0.00 0.07 0.00 0.00 59.98 59.52 1y22 h ARG 104 Cb 0.46 0.20 -0.01 0.00 0.08 0.00 0.00 29.97 30.69 1y22 h ARG 104 CO 0.02 1.25 0.09 -0.07 -1.07 0.00 0.00 179.97 180.19 1y22 h LEU 105 N 0.25 0.20 -0.51 3.04 3.38 -0.98 -2.50 115.31 118.19 1y22 h LEU 105 Ca -0.13 -0.08 0.02 0.00 0.09 0.00 0.00 57.88 57.78 1y22 h LEU 105 Cb 1.76 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 42.43 1y22 h LEU 105 CO 0.20 0.22 0.31 0.25 0.09 0.00 0.00 178.44 179.51 1y22 h LEU 106 N 0.16 0.50 -0.59 1.67 5.85 -1.22 -0.89 115.31 120.79 1y22 h LEU 106 Ca 0.06 0.00 0.11 0.00 0.84 0.00 0.00 57.88 58.89 1y22 h LEU 106 Cb 0.07 -0.11 -0.09 0.00 0.37 0.00 0.00 40.66 40.91 1y22 h LEU 106 CO -0.01 0.36 0.10 1.23 -0.34 0.00 0.00 178.44 179.78 1y22 h GLY 107 N 0.61 0.73 1.07 3.75 0.00 -1.17 0.78 103.07 108.84 1y22 h GLY 107 Ca 0.20 -0.01 -0.09 0.00 0.00 0.00 0.00 47.33 47.43 1y22 h GLY 107 CO -0.09 -0.12 -0.01 3.43 0.00 0.00 0.00 176.54 179.75 1y22 h ASN 108 N 0.23 1.01 -0.30 0.19 2.35 -1.00 -1.70 115.58 116.36 1y22 h ASN 108 Ca 0.31 -0.31 -0.01 0.00 -0.55 0.00 0.00 56.30 55.74 1y22 h ASN 108 Cb 0.46 -0.27 -0.01 0.00 0.05 0.00 0.00 38.32 38.55 1y22 h ASN 108 CO -0.41 1.07 0.16 0.58 -1.65 0.00 0.00 177.43 177.18 1y22 h VAL 109 N 0.92 1.14 -0.45 2.81 2.07 0.37 -2.21 116.25 120.90 1y22 h VAL 109 Ca 0.16 -0.38 0.09 0.00 0.82 0.00 0.00 66.70 67.39 1y22 h VAL 109 Cb 0.56 0.84 -0.10 0.00 -1.52 0.00 0.00 31.29 31.08 1y22 h VAL 109 CO 0.03 0.14 -0.26 0.25 0.02 0.00 0.00 177.57 177.75 1y22 h LEU 110 N 0.36 -0.89 -1.09 2.57 5.85 0.84 0.89 115.31 123.84 1y22 h LEU 110 Ca 0.11 0.18 0.08 0.00 0.84 0.00 0.00 57.88 59.09 1y22 h LEU 110 Cb 0.09 0.45 -0.07 0.00 0.37 0.00 0.00 40.66 41.50 1y22 h LEU 110 CO -0.02 -0.28 0.62 0.58 -0.34 0.00 0.00 178.44 179.00 1y22 h VAL 111 N -0.17 1.04 -0.35 1.05 2.07 -1.10 0.02 116.25 118.80 1y22 h VAL 111 Ca 0.20 -0.36 -0.13 0.00 0.82 0.00 0.00 66.70 67.23 1y22 h VAL 111 Cb 0.50 -0.11 -0.01 0.00 -1.52 0.00 0.00 31.29 30.15 1y22 h VAL 111 CO -0.55 0.19 -0.30 0.00 0.02 0.00 0.00 177.57 176.93 1y22 h VAL 113 N 0.65 1.23 -0.80 0.00 2.07 0.27 -0.98 116.25 118.69 1y22 h VAL 113 Ca 0.07 -0.80 0.02 0.00 0.82 0.00 0.00 66.70 66.82 1y22 h VAL 113 Cb 0.83 1.21 -0.04 0.00 -1.52 0.00 0.00 31.29 31.77 1y22 h VAL 113 CO 0.07 0.26 0.52 -0.07 0.02 0.00 0.00 177.57 178.37 1y22 h LEU 114 N 0.28 0.88 -0.61 2.57 3.38 -0.93 -0.51 115.31 120.37 1y22 h LEU 114 Ca 0.08 -0.01 -0.06 0.00 0.09 0.00 0.00 57.88 57.98 1y22 h LEU 114 Cb 0.34 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.86 1y22 h LEU 114 CO 0.01 0.62 0.15 0.00 0.09 0.00 0.00 178.44 179.30 1y22 h ALA 115 N 1.32 0.81 -0.36 1.53 0.00 -1.13 -0.60 119.26 120.82 1y22 h ALA 115 Ca 0.31 -0.23 0.06 0.00 0.00 0.00 0.00 54.91 55.05 1y22 h ALA 115 Cb -0.05 -0.23 -0.05 0.00 0.00 0.00 0.00 17.79 17.46 1y22 h ALA 115 CO -0.09 0.52 0.04 1.25 0.00 0.00 0.00 179.25 180.96 1y22 h HIS 116 N 0.89 0.05 -0.07 0.00 -0.00 -0.31 -1.22 115.15 114.49 1y22 h HIS 116 Ca 0.19 0.02 -0.07 0.00 -0.00 0.00 0.00 60.37 60.52 1y22 h HIS 116 Cb 0.36 0.03 0.00 0.00 -0.00 0.00 0.00 27.41 27.80 1y22 h HIS 116 CO 0.03 -0.02 -0.21 0.45 -0.00 0.00 0.00 177.93 178.17 1y22 h HIS 117 N 0.15 0.35 -0.02 5.26 -0.00 -0.97 -3.37 115.15 116.55 1y22 h HIS 117 Ca 0.17 -0.14 0.00 0.00 -0.00 0.00 0.00 60.37 60.40 1y22 h HIS 117 Cb 0.22 -0.06 0.00 0.00 -0.00 0.00 0.00 27.41 27.57 1y22 h HIS 117 CO -0.22 0.83 -0.27 1.19 -0.00 0.00 0.00 177.93 179.46 1y22 n PHE 118 N -4.53 0.00 0.00 2.45 3.01 -0.25 -5.03 117.46 113.11 1y22 n PHE 118 Ca -0.08 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.38 1y22 n PHE 118 Cb 0.43 -0.03 0.00 0.00 -0.01 0.00 0.00 39.48 39.87 1y22 n PHE 118 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1y22 n GLY 119 N 1.36 2.08 0.36 1.37 0.00 -0.47 -0.61 105.19 109.27 1y22 n GLY 119 Ca 0.12 0.31 0.06 0.00 0.00 0.00 0.00 46.02 46.51 1y22 n GLY 119 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1y22 n LYS 120 N 13.80 -0.09 0.00 1.61 2.85 -1.26 -0.85 118.16 134.22 1y22 n LYS 120 Ca 0.00 1.53 0.20 0.00 -1.05 0.00 0.00 58.31 58.99 1y22 n LYS 120 Cb 0.00 -2.29 0.68 0.00 -0.65 0.00 0.00 35.03 32.77 1y22 n LYS 120 CO 0.00 0.00 0.00 1.49 -0.05 0.00 0.00 177.40 178.84 1y22 h GLU 121 N 0.00 0.02 -4.06 -1.58 4.81 -1.27 -3.28 114.58 109.21 1y22 h GLU 121 Ca 0.47 -0.00 -0.76 0.00 -0.13 0.00 0.00 59.36 58.94 1y22 h GLU 121 Cb 0.71 -0.00 -0.19 0.00 0.63 0.00 0.00 28.75 29.90 1y22 h GLU 121 CO -1.01 0.01 1.44 0.34 -0.73 0.00 0.00 179.01 179.06 1y22 n PHE 122 N -4.39 4.12 -1.91 0.92 7.35 -0.03 -4.94 117.46 118.59 1y22 n PHE 122 Ca 0.09 -3.17 -0.31 0.00 -0.76 0.00 0.00 57.45 53.30 1y22 n PHE 122 Cb 0.58 -1.98 0.01 0.00 0.35 0.00 0.00 39.48 38.44 1y22 n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1y22 s THR 123 N 0.51 4.70 0.25 -2.13 -4.23 -1.24 -4.77 115.64 108.74 1y22 s THR 123 Ca 0.40 0.89 -0.06 0.00 -1.18 0.00 0.00 61.69 61.73 1y22 s THR 123 Cb 0.01 -3.86 0.29 0.00 1.34 0.00 0.00 72.50 70.28 1y22 s THR 123 CO 0.00 -1.12 1.63 -0.65 -0.54 0.00 0.00 174.62 173.94 1y22 h PRO 124 N -0.25 0.09 -0.30 3.99 0.11 -1.94 0.50 132.00 134.21 1y22 h PRO 124 Ca -0.44 -0.01 -0.06 0.00 0.11 0.00 0.00 66.00 65.60 1y22 h PRO 124 Cb 1.19 -0.02 -0.02 0.00 0.11 0.00 0.00 31.00 32.26 1y22 h PRO 124 CO 0.62 0.06 -0.08 -1.35 -0.21 0.00 0.00 178.00 177.04 1y22 h PRO 125 N 0.10 0.49 -0.03 1.05 0.11 -1.99 -1.10 132.00 130.63 1y22 h PRO 125 Ca 0.43 -0.13 -0.26 0.00 0.11 0.00 0.00 66.00 66.15 1y22 h PRO 125 Cb 0.76 -0.06 0.02 0.00 0.11 0.00 0.00 31.00 31.83 1y22 h PRO 125 CO -0.69 0.58 -0.98 0.28 -0.21 0.00 0.00 178.00 176.98 1y22 h VAL 126 N 0.46 1.29 -0.69 3.15 2.07 -0.54 -2.85 116.25 119.14 1y22 h VAL 126 Ca 0.09 -2.20 0.02 0.00 0.82 0.00 0.00 66.70 65.43 1y22 h VAL 126 Cb 0.43 2.30 -0.04 0.00 -1.52 0.00 0.00 31.29 32.46 1y22 h VAL 126 CO 0.02 0.68 0.45 -0.61 0.02 0.00 0.00 177.57 178.13 1y22 h GLN 127 N 0.42 0.87 -0.39 1.57 4.15 -0.34 -2.10 115.11 119.28 1y22 h GLN 127 Ca -0.11 -0.05 0.07 0.00 0.77 0.00 0.00 58.65 59.33 1y22 h GLN 127 Cb 1.63 -0.20 -0.06 0.00 0.21 0.00 0.00 27.48 29.06 1y22 h GLN 127 CO 0.19 0.57 0.03 0.00 -1.93 0.00 0.00 178.83 177.70 1y22 h ALA 128 N 1.27 0.39 -0.28 3.38 0.00 -1.17 0.35 119.26 123.20 1y22 h ALA 128 Ca 0.26 0.10 -0.09 0.00 0.00 0.00 0.00 54.91 55.19 1y22 h ALA 128 Cb -0.05 0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1y22 h ALA 128 CO -0.08 -0.37 -0.20 0.00 0.00 0.00 0.00 179.25 178.61 1y22 h ALA 129 N 1.33 1.15 -0.12 0.00 0.00 -1.25 -2.56 119.26 117.80 1y22 h ALA 129 Ca 0.19 -0.32 -0.14 0.00 0.00 0.00 0.00 54.91 54.65 1y22 h ALA 129 Cb 0.26 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 1y22 h ALA 129 CO -0.29 0.54 -0.53 1.88 0.00 0.00 0.00 179.25 180.84 1y22 h TYR 130 N 0.46 0.41 -0.47 0.00 0.05 -0.56 -1.99 116.97 114.88 1y22 h TYR 130 Ca 0.07 -0.14 -0.07 0.00 0.05 0.00 0.00 58.73 58.65 1y22 h TYR 130 Cb 0.60 -0.08 -0.02 0.00 1.01 0.00 0.00 36.73 38.24 1y22 h TYR 130 CO 0.02 0.80 0.01 1.96 -1.05 0.00 0.00 178.16 179.90 1y22 h GLN 131 N 0.26 0.76 -0.18 4.88 1.08 -0.14 0.11 115.11 121.88 1y22 h GLN 131 Ca 0.01 -0.19 -0.14 0.00 -1.45 0.00 0.00 58.65 56.87 1y22 h GLN 131 Cb 1.02 -0.09 -0.01 0.00 -0.05 0.00 0.00 27.48 28.35 1y22 h GLN 131 CO 0.09 0.76 -0.48 0.87 -0.95 0.00 0.00 178.83 179.11 1y22 h LYS 132 N 0.71 0.48 -0.04 1.46 1.57 -1.16 -2.22 116.57 117.37 1y22 h LYS 132 Ca 0.14 -0.27 -0.03 0.00 -1.87 0.00 0.00 60.65 58.62 1y22 h LYS 132 Cb 0.42 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.75 1y22 h LYS 132 CO 0.02 0.86 -0.09 0.28 -0.57 0.00 0.00 179.45 179.94 1y22 h VAL 133 N 0.38 1.43 -0.91 0.50 2.07 -0.60 -0.96 116.25 118.15 1y22 h VAL 133 Ca 0.02 -1.41 0.00 0.00 0.82 0.00 0.00 66.70 66.13 1y22 h VAL 133 Cb 0.99 2.26 -0.04 0.00 -1.52 0.00 0.00 31.29 32.97 1y22 h VAL 133 CO 0.09 0.38 0.58 -0.37 0.02 0.00 0.00 177.57 178.27 1y22 h VAL 134 N -0.38 1.24 -0.24 2.57 -1.51 -0.84 0.56 116.25 117.65 1y22 h VAL 134 Ca 0.00 -0.48 -0.02 0.00 -1.23 0.00 0.00 66.70 64.97 1y22 h VAL 134 Cb 0.67 -0.08 -0.01 0.00 -2.13 0.00 0.00 31.29 29.74 1y22 h VAL 134 CO 0.02 0.24 0.08 0.00 -1.23 0.00 0.00 177.57 176.68 1y22 h ALA 135 N 1.32 0.31 -0.39 5.19 0.00 -1.42 -0.91 119.26 123.37 1y22 h ALA 135 Ca 0.33 -0.14 0.05 0.00 0.00 0.00 0.00 54.91 55.16 1y22 h ALA 135 Cb -0.10 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 17.55 1y22 h ALA 135 CO -0.07 -0.07 0.12 0.78 0.00 0.00 0.00 179.25 180.02 1y22 h GLY 136 N 0.22 0.49 0.90 0.00 0.00 -0.52 -0.28 103.07 103.87 1y22 h GLY 136 Ca 0.08 -0.06 0.01 0.00 0.00 0.00 0.00 47.33 47.35 1y22 h GLY 136 CO -0.00 0.01 0.01 -2.08 0.00 0.00 0.00 176.54 174.47 1y22 h VAL 137 N 0.27 0.96 -0.87 4.60 2.07 0.37 -0.65 116.25 123.00 1y22 h VAL 137 Ca 0.18 -0.01 0.04 0.00 0.82 0.00 0.00 66.70 67.73 1y22 h VAL 137 Cb 0.18 0.92 -0.05 0.00 -1.52 0.00 0.00 31.29 30.82 1y22 h VAL 137 CO -0.20 0.01 0.56 0.00 0.02 0.00 0.00 177.57 177.95 1y22 h ALA 138 N 1.06 1.16 -0.43 1.67 0.00 -0.69 -0.28 119.26 121.74 1y22 h ALA 138 Ca 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.87 1y22 h ALA 138 Cb 0.03 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 1y22 h ALA 138 CO -0.05 0.39 0.10 -0.91 0.00 0.00 0.00 179.25 178.78 1y22 h ASN 139 N 1.08 0.66 -0.19 0.00 2.35 -0.81 -1.82 115.58 116.86 1y22 h ASN 139 Ca 0.35 -0.24 0.00 0.00 -0.55 0.00 0.00 56.30 55.87 1y22 h ASN 139 Cb 0.03 -0.17 -0.01 0.00 0.05 0.00 0.00 38.32 38.22 1y22 h ASN 139 CO -0.12 0.73 0.12 0.00 -1.65 0.00 0.00 177.43 176.50 1y22 h ALA 140 N 0.96 0.24 0.00 -0.83 0.00 -0.56 -1.51 119.26 117.55 1y22 h ALA 140 Ca 0.13 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.00 1y22 h ALA 140 Cb 0.33 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 1y22 h ALA 140 CO 0.00 -0.27 -0.13 -0.07 0.00 0.00 0.00 179.25 178.78 1y22 h LEU 141 N 0.25 0.00 0.00 0.00 3.38 -0.91 -2.85 115.31 115.17 1y22 h LEU 141 Ca 0.07 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.04 1y22 h LEU 141 Cb -0.01 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.74 1y22 h LEU 141 CO -0.01 0.13 -0.63 0.00 0.09 0.00 0.00 178.44 178.01 1y22 n ALA 142 N -2.47 3.45 -0.32 1.53 0.00 -0.70 -4.32 120.51 117.68 1y22 n ALA 142 Ca -0.02 -0.35 0.10 0.00 0.00 0.00 0.00 53.44 53.17 1y22 n ALA 142 Cb 0.21 -1.09 0.27 0.00 0.00 0.00 0.00 19.45 18.84 1y22 n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1y22 h HIS 143 N 0.00 0.90 -0.16 0.00 6.17 -1.04 -2.55 115.15 118.47 1y22 h HIS 143 Ca 0.00 0.03 0.00 0.00 0.71 0.00 0.00 60.37 61.11 1y22 h HIS 143 Cb 0.59 -0.26 0.00 0.00 2.52 0.00 0.00 27.41 30.26 1y22 h HIS 143 CO 0.00 0.19 0.00 1.63 0.71 0.00 0.00 177.93 180.46 1y22 n LYS 144 N -4.84 1.70 -2.21 5.26 4.76 -1.26 -4.93 118.16 116.64 1y22 n LYS 144 Ca 0.20 -1.05 -0.39 0.00 -2.87 0.00 0.00 58.31 54.21 1y22 n LYS 144 Cb 0.51 -1.39 -0.02 0.00 -1.84 0.00 0.00 35.03 32.30 1y22 n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1y22 s TYR 145 N -1.80 3.02 0.00 2.13 2.02 -0.96 -4.79 117.35 116.96 1y22 s TYR 145 Ca 0.32 1.50 0.00 0.00 -0.37 0.00 0.00 57.07 58.52 1y22 s TYR 145 Cb 0.17 -3.51 0.00 0.00 -0.40 0.00 0.00 41.96 38.22 1y22 s TYR 145 CO 0.26 -1.58 0.00 -2.39 -1.57 0.00 0.00 175.55 170.27