#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 2.58 -3.13 2.03 -0.00 -1.26 -4.98 115.22 110.45 1y22 n HIS 2 Ca 0.00 -2.82 -0.42 0.00 -0.00 0.00 0.00 57.72 54.48 1y22 n HIS 2 Cb 0.00 -1.12 -0.07 0.00 -0.00 0.00 0.00 29.99 28.80 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 -3.09 4.25 0.63 0.27 1.02 -1.26 -5.03 118.68 115.47 1y22 s LEU 3 Ca 0.34 0.16 -0.15 0.00 0.02 0.00 0.00 54.13 54.51 1y22 s LEU 3 Cb 0.10 -2.76 -0.01 0.00 0.02 0.00 0.00 46.19 43.54 1y22 s LEU 3 CO 0.04 -0.56 1.09 0.42 0.02 0.00 0.00 176.35 177.37 1y22 s THR 4 N 2.64 3.44 0.26 5.49 -4.23 -1.26 -4.75 115.64 117.24 1y22 s THR 4 Ca 0.24 0.68 -0.01 0.00 -1.18 0.00 0.00 61.69 61.41 1y22 s THR 4 Cb -0.15 -3.20 0.25 0.00 1.34 0.00 0.00 72.50 70.74 1y22 s THR 4 CO 0.14 -0.41 1.72 -0.65 -0.54 0.00 0.00 174.62 174.88 1y22 h PRO 5 N 0.19 0.44 0.00 3.99 0.11 -1.99 0.51 132.00 135.25 1y22 h PRO 5 Ca -0.47 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 65.57 1y22 h PRO 5 Cb 1.24 -0.10 -0.01 0.00 0.11 0.00 0.00 31.00 32.24 1y22 h PRO 5 CO 0.55 0.29 -0.20 1.05 -0.21 0.00 0.00 178.00 179.48 1y22 h GLU 6 N 0.45 0.00 0.06 1.05 9.09 -1.99 0.01 114.58 123.25 1y22 h GLU 6 Ca 0.48 0.00 -0.26 0.00 0.05 0.00 0.00 59.36 59.63 1y22 h GLU 6 Cb 0.79 0.00 0.01 0.00 -1.65 0.00 0.00 28.75 27.90 1y22 h GLU 6 CO -0.45 0.20 -1.10 0.93 0.05 0.00 0.00 179.01 178.64 1y22 h GLU 7 N 0.00 0.42 -0.10 1.06 5.08 -0.44 -3.00 114.58 117.60 1y22 h GLU 7 Ca -0.00 -0.54 -0.13 0.00 -1.00 0.00 0.00 59.36 57.69 1y22 h GLU 7 Cb 0.50 0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.91 1y22 h GLU 7 CO 0.03 1.20 -0.52 -0.22 -1.00 0.00 0.00 179.01 178.49 1y22 h LYS 8 N 0.20 0.29 -0.25 2.33 3.64 -0.35 -1.69 116.57 120.73 1y22 h LYS 8 Ca -0.12 -0.17 -0.18 0.00 -1.27 0.00 0.00 60.65 58.90 1y22 h LYS 8 Cb 1.76 0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 33.60 1y22 h LYS 8 CO 0.19 0.74 -0.57 0.66 -2.27 0.00 0.00 179.45 178.20 1y22 h SER 9 N 0.23 0.89 -0.24 4.20 4.64 -1.05 -2.82 113.55 119.39 1y22 h SER 9 Ca 0.01 -0.49 -0.11 0.00 -0.47 0.00 0.00 61.79 60.73 1y22 h SER 9 Cb 1.00 -0.25 -0.01 0.00 -0.31 0.00 0.00 62.40 62.82 1y22 h SER 9 CO 0.08 1.27 -0.22 0.00 -0.87 0.00 0.00 176.83 177.09 1y22 h ALA 10 N 0.75 0.94 -0.15 5.18 0.00 -1.42 0.17 119.26 124.73 1y22 h ALA 10 Ca 0.01 -0.36 -0.03 0.00 0.00 0.00 0.00 54.91 54.53 1y22 h ALA 10 Cb 1.17 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 1y22 h ALA 10 CO 0.12 0.61 -0.00 0.28 0.00 0.00 0.00 179.25 180.26 1y22 h VAL 11 N 0.61 1.25 -0.43 0.00 2.07 -1.23 -3.06 116.25 115.46 1y22 h VAL 11 Ca 0.09 -0.84 -0.04 0.00 0.82 0.00 0.00 66.70 66.72 1y22 h VAL 11 Cb 0.71 1.51 -0.02 0.00 -1.52 0.00 0.00 31.29 31.97 1y22 h VAL 11 CO 0.05 0.25 0.12 0.74 0.02 0.00 0.00 177.57 178.75 1y22 h THR 12 N 0.02 1.23 -0.38 2.57 2.02 -1.47 -1.27 112.91 115.62 1y22 h THR 12 Ca 0.04 -0.78 -0.02 0.00 0.77 0.00 0.00 66.41 66.42 1y22 h THR 12 Cb 0.38 0.91 -0.02 0.00 -1.74 0.00 0.00 68.15 67.68 1y22 h THR 12 CO 0.01 0.28 0.15 0.00 0.37 0.00 0.00 175.52 176.33 1y22 h ALA 13 N 0.97 0.49 -0.30 6.16 0.00 -0.68 -2.72 119.26 123.18 1y22 h ALA 13 Ca 0.14 -0.13 -0.15 0.00 0.00 0.00 0.00 54.91 54.77 1y22 h ALA 13 Cb 0.30 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 1y22 h ALA 13 CO -0.00 0.09 -0.40 1.25 0.00 0.00 0.00 179.25 180.19 1y22 h LEU 14 N 0.47 0.86 -1.48 0.00 5.85 -1.55 -2.73 115.31 116.72 1y22 h LEU 14 Ca 0.13 -0.50 0.00 0.00 0.84 0.00 0.00 57.88 58.35 1y22 h LEU 14 Cb 0.18 -0.24 0.00 0.00 0.37 0.00 0.00 40.66 40.97 1y22 h LEU 14 CO -0.01 1.19 0.00 -0.25 -0.34 0.00 0.00 178.44 179.03 1y22 h TRP 15 N 0.55 0.00 -0.10 1.25 2.91 -1.12 0.60 115.95 120.03 1y22 h TRP 15 Ca 0.03 0.00 -0.10 0.00 1.13 0.00 0.00 58.89 59.96 1y22 h TRP 15 Cb 0.99 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 29.63 1y22 h TRP 15 CO 0.07 0.00 -0.38 0.78 -1.03 0.00 0.00 178.44 177.88 1y22 h GLY 16 N 0.23 0.24 0.68 2.65 0.00 -1.16 -3.12 103.07 102.59 1y22 h GLY 16 Ca 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 47.33 47.12 1y22 h GLY 16 CO 0.00 0.19 -0.29 0.28 0.00 0.00 0.00 176.54 176.72 1y22 n LYS 17 N -4.05 0.51 -2.82 4.80 5.02 0.20 -4.94 118.16 116.88 1y22 n LYS 17 Ca -0.01 -0.27 -0.38 0.00 -2.02 0.00 0.00 58.31 55.62 1y22 n LYS 17 Cb 0.45 -1.49 -0.06 0.00 -0.02 0.00 0.00 35.03 33.91 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 -2.68 4.21 -0.79 -0.18 1.01 -1.18 -5.02 120.40 115.77 1y22 s VAL 18 Ca 0.20 1.86 -0.12 0.00 0.00 0.00 0.00 61.98 63.92 1y22 s VAL 18 Cb 0.19 -4.12 0.21 0.00 0.00 0.00 0.00 36.38 32.66 1y22 s VAL 18 CO 0.57 0.30 0.71 0.21 0.00 0.00 0.00 175.10 176.89 1y22 s ASN 19 N -1.43 6.46 0.44 3.32 3.84 -1.26 -4.94 114.94 121.37 1y22 s ASN 19 Ca 0.45 -2.76 0.17 0.00 0.21 0.00 0.00 52.86 50.94 1y22 s ASN 19 Cb -0.21 -2.14 1.11 0.00 -0.55 0.00 0.00 41.25 39.46 1y22 s ASN 19 CO 0.26 -0.52 1.92 -0.37 -2.79 0.00 0.00 177.10 175.61 1y22 h VAL 20 N 4.84 0.77 0.14 -5.21 -1.51 -1.96 0.12 116.25 113.45 1y22 h VAL 20 Ca 0.09 -0.12 0.02 0.00 -1.23 0.00 0.00 66.70 65.45 1y22 h VAL 20 Cb 1.02 0.39 -0.03 0.00 -2.13 0.00 0.00 31.29 30.54 1y22 h VAL 20 CO 0.75 0.06 -0.29 0.44 -1.23 0.00 0.00 177.57 177.30 1y22 h ASP 21 N 0.35 -0.83 0.88 4.19 3.32 -1.92 -0.28 116.42 122.13 1y22 h ASP 21 Ca 0.36 0.09 -0.04 0.00 0.02 0.00 0.00 57.03 57.46 1y22 h ASP 21 Cb 0.91 0.31 0.01 0.00 0.22 0.00 0.00 39.33 40.78 1y22 h ASP 21 CO -0.10 -0.39 -0.42 -0.08 -1.72 0.00 0.00 179.24 176.53 1y22 h GLU 22 N -0.52 -1.14 -0.97 3.56 4.81 -1.54 -2.86 114.58 115.92 1y22 h GLU 22 Ca 0.03 0.08 0.02 0.00 -0.13 0.00 0.00 59.36 59.35 1y22 h GLU 22 Cb 0.54 0.26 -0.05 0.00 0.63 0.00 0.00 28.75 30.13 1y22 h GLU 22 CO -0.16 -0.75 0.64 0.28 -0.73 0.00 0.00 179.01 178.29 1y22 h VAL 23 N -1.25 1.22 -0.48 0.32 2.07 -0.84 -2.45 116.25 114.82 1y22 h VAL 23 Ca -0.12 -0.44 0.03 0.00 0.82 0.00 0.00 66.70 66.99 1y22 h VAL 23 Cb 0.91 -0.17 -0.04 0.00 -1.52 0.00 0.00 31.29 30.47 1y22 h VAL 23 CO 0.20 0.23 0.27 1.23 0.02 0.00 0.00 177.57 179.52 1y22 h GLY 24 N 1.28 0.68 1.11 2.17 0.00 -1.08 0.16 103.07 107.38 1y22 h GLY 24 Ca 0.37 -0.20 -0.14 0.00 0.00 0.00 0.00 47.33 47.37 1y22 h GLY 24 CO -0.09 0.15 -0.24 -1.33 0.00 0.00 0.00 176.54 175.02 1y22 h GLY 25 N 0.53 1.06 0.86 4.60 0.00 -1.24 -2.33 103.07 106.55 1y22 h GLY 25 Ca 0.20 -0.97 -0.07 0.00 0.00 0.00 0.00 47.33 46.49 1y22 h GLY 25 CO -0.11 0.88 -0.11 0.83 0.00 0.00 0.00 176.54 178.02 1y22 h GLU 26 N 0.83 0.52 -0.12 4.80 4.39 -1.19 -0.92 114.58 122.90 1y22 h GLU 26 Ca 0.10 -0.22 -0.01 0.00 0.34 0.00 0.00 59.36 59.56 1y22 h GLU 26 Cb 0.83 -0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 29.45 1y22 h GLU 26 CO 0.07 0.78 0.02 0.00 -1.16 0.00 0.00 179.01 178.71 1y22 h ALA 27 N 0.73 0.15 -0.10 3.43 0.00 -0.99 -0.72 119.26 121.77 1y22 h ALA 27 Ca 0.06 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 1y22 h ALA 27 Cb 0.61 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.36 1y22 h ALA 27 CO 0.04 -0.19 0.02 1.25 0.00 0.00 0.00 179.25 180.37 1y22 h LEU 28 N -0.04 0.16 0.07 0.00 5.85 -1.47 -1.43 115.31 118.44 1y22 h LEU 28 Ca 0.04 -0.23 0.02 0.00 0.84 0.00 0.00 57.88 58.55 1y22 h LEU 28 Cb 0.30 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.25 1y22 h LEU 28 CO 0.00 0.35 -0.24 1.23 -0.34 0.00 0.00 178.44 179.44 1y22 h GLY 29 N -0.04 -0.41 1.05 3.75 0.00 -1.16 -1.93 103.07 104.33 1y22 h GLY 29 Ca 0.03 0.28 0.07 0.00 0.00 0.00 0.00 47.33 47.71 1y22 h GLY 29 CO 0.00 -0.21 0.47 3.21 0.00 0.00 0.00 176.54 180.01 1y22 h ARG 30 N -0.41 0.71 -0.13 4.80 3.08 -1.11 -1.92 114.38 119.40 1y22 h ARG 30 Ca 0.04 -0.04 -0.01 0.00 0.07 0.00 0.00 59.98 60.04 1y22 h ARG 30 Cb 0.46 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 30.34 1y22 h ARG 30 CO -0.16 0.47 0.06 1.25 -1.07 0.00 0.00 179.97 180.51 1y22 h LEU 31 N 0.74 0.18 -2.12 3.04 5.85 -0.73 0.29 115.31 122.55 1y22 h LEU 31 Ca 0.31 -0.15 -0.01 0.00 0.84 0.00 0.00 57.88 58.87 1y22 h LEU 31 Cb 0.27 -0.05 -0.00 0.00 0.37 0.00 0.00 40.66 41.25 1y22 h LEU 31 CO -0.10 0.28 -0.06 -0.07 -0.34 0.00 0.00 178.44 178.15 1y22 h LEU 32 N 0.07 0.00 0.07 2.25 3.38 -0.67 -1.89 115.31 118.51 1y22 h LEU 32 Ca 0.04 0.00 -0.37 0.00 0.09 0.00 0.00 57.88 57.65 1y22 h LEU 32 Cb 0.15 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.86 1y22 h LEU 32 CO -0.00 0.06 -2.14 0.00 0.09 0.00 0.00 178.44 176.45 1y22 n ALA 33 N -2.38 1.14 0.08 1.53 0.00 -0.79 -3.64 120.51 116.46 1y22 n ALA 33 Ca -0.03 -0.80 -0.12 0.00 0.00 0.00 0.00 53.44 52.50 1y22 n ALA 33 Cb 0.15 -0.49 -0.06 0.00 0.00 0.00 0.00 19.45 19.04 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 0.04 1.49 -2.51 0.00 2.07 -0.35 -3.38 116.25 113.62 1y22 h VAL 34 Ca -0.47 -2.76 -0.60 0.00 0.82 0.00 0.00 66.70 63.70 1y22 h VAL 34 Cb 2.00 2.61 -0.41 0.00 -1.52 0.00 0.00 31.29 33.98 1y22 h VAL 34 CO 0.03 0.81 -0.72 -1.22 0.02 0.00 0.00 177.57 176.48 1y22 n TYR 35 N -3.62 2.18 0.33 1.57 4.01 -0.72 -4.97 117.16 115.94 1y22 n TYR 35 Ca -0.05 -3.99 0.17 0.00 -0.16 0.00 0.00 57.90 53.87 1y22 n TYR 35 Cb 0.88 -0.42 0.91 0.00 -0.31 0.00 0.00 39.34 40.40 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 4.81 0.00 0.00 -0.72 0.13 -1.75 -0.08 132.00 134.39 1y22 h PRO 36 Ca 0.17 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.26 1y22 h PRO 36 Cb 0.77 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.89 1y22 h PRO 36 CO 0.66 0.00 -0.20 0.11 -0.23 0.00 0.00 178.00 178.34 1y22 h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -1.73 115.95 113.96 1y22 h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 1y22 h TRP 37 Cb 0.50 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.74 1y22 h TRP 37 CO 0.00 0.20 0.00 0.25 0.09 0.00 0.00 178.44 178.98 1y22 n THR 38 N -4.20 1.33 0.50 0.12 -2.24 -0.04 -1.96 114.28 107.78 1y22 n THR 38 Ca -0.02 0.37 0.08 0.00 -2.27 0.00 0.00 64.05 62.21 1y22 n THR 38 Cb 0.27 -1.25 0.34 0.00 -2.10 0.00 0.00 70.33 67.59 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 -1.64 0.03 0.28 -0.78 6.02 -0.65 -3.25 117.38 117.40 1y22 n GLN 39 Ca 0.02 0.27 0.18 0.00 -0.01 0.00 0.00 57.00 57.46 1y22 n GLN 39 Cb 0.11 -1.55 0.96 0.00 1.02 0.00 0.00 30.24 30.78 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 -1.60 -1.60 114.38 110.20 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 0.27 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.35 1y22 h ARG 40 CO 0.00 0.00 -0.45 1.19 0.10 0.00 0.00 179.97 180.81 1y22 n PHE 41 N -3.45 0.00 -2.38 4.08 3.01 -1.20 -4.45 117.46 113.07 1y22 n PHE 41 Ca -0.01 0.00 -0.24 0.00 1.01 0.00 0.00 57.45 58.21 1y22 n PHE 41 Cb 0.21 -0.13 0.01 0.00 -0.01 0.00 0.00 39.48 39.56 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 -0.94 2.96 1.00 1.38 3.01 -0.60 -4.82 117.46 119.44 1y22 n PHE 42 Ca 0.09 -2.79 0.12 0.00 1.01 0.00 0.00 57.45 55.87 1y22 n PHE 42 Cb 0.36 -0.19 0.57 0.00 -0.01 0.00 0.00 39.48 40.22 1y22 n PHE 42 CO 0.00 0.00 0.00 -0.85 1.01 0.00 0.00 176.76 176.92 1y22 n GLU 43 N -0.52 0.16 -0.07 -1.08 0.28 -1.26 -2.53 120.64 115.63 1y22 n GLU 43 Ca 0.37 0.06 0.12 0.00 -0.16 0.00 0.00 57.16 57.55 1y22 n GLU 43 Cb 0.77 -1.50 0.24 0.00 1.43 0.00 0.00 31.44 32.38 1y22 n GLU 43 CO 0.00 0.00 0.00 -1.13 -0.16 0.00 0.00 177.13 175.84 1y22 n SER 44 N -1.40 2.73 0.05 -1.84 3.41 -1.26 -4.00 113.62 111.30 1y22 n SER 44 Ca 0.09 -1.88 0.13 0.00 -0.26 0.00 0.00 58.87 56.94 1y22 n SER 44 Cb 0.25 -0.09 0.37 0.00 -0.26 0.00 0.00 64.21 64.47 1y22 n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1y22 n PHE 45 N 1.07 0.43 -1.26 7.33 0.99 -1.05 -5.05 117.46 119.92 1y22 n PHE 45 Ca 0.17 0.12 0.00 0.00 -0.00 0.00 0.00 57.45 57.74 1y22 n PHE 45 Cb 0.53 -0.63 0.00 0.00 -1.00 0.00 0.00 39.48 38.38 1y22 n PHE 45 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 1y22 n GLY 46 N 1.40 0.86 3.61 1.37 0.00 -1.26 -4.79 105.19 106.38 1y22 n GLY 46 Ca 0.05 -1.41 -0.43 0.00 0.00 0.00 0.00 46.02 44.24 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 6.30 -0.07 1.61 3.68 -1.26 -4.84 116.67 118.10 1y22 s ASP 47 Ca 0.00 1.12 0.10 0.00 2.13 0.00 0.00 52.55 55.90 1y22 s ASP 47 Cb 0.00 -2.54 0.15 0.00 -1.45 0.00 0.00 42.92 39.08 1y22 s ASP 47 CO 0.00 -1.40 1.04 0.18 0.13 0.00 0.00 175.17 175.11 1y22 n LEU 48 N 8.87 1.63 0.10 -1.34 4.77 -1.26 -4.22 117.00 125.55 1y22 n LEU 48 Ca 0.18 -2.21 0.12 0.00 -0.03 0.00 0.00 56.01 54.07 1y22 n LEU 48 Cb 0.47 -0.22 0.62 0.00 -2.33 0.00 0.00 43.42 41.95 1y22 n LEU 48 CO 0.68 0.52 1.13 0.77 -1.33 0.00 0.00 177.39 179.16 1y22 h SER 49 N 0.00 0.10 -4.80 -1.43 4.64 -1.90 -3.43 113.55 106.74 1y22 h SER 49 Ca 0.00 0.00 -0.32 0.00 -0.47 0.00 0.00 61.79 61.00 1y22 h SER 49 Cb 0.97 -0.02 -0.15 0.00 -0.31 0.00 0.00 62.40 62.90 1y22 h SER 49 CO 0.00 0.07 -0.62 0.42 -0.87 0.00 0.00 176.83 175.83 1y22 s THR 50 N -5.14 0.41 0.26 2.95 -4.23 -1.26 -5.02 115.64 103.61 1y22 s THR 50 Ca -0.06 -2.00 -0.04 0.00 -1.18 0.00 0.00 61.69 58.41 1y22 s THR 50 Cb 0.18 -2.57 0.19 0.00 1.34 0.00 0.00 72.50 71.64 1y22 s THR 50 CO 0.71 -0.02 1.86 -0.65 -0.54 0.00 0.00 174.62 175.97 1y22 h PRO 51 N 2.46 1.07 -0.40 3.99 0.11 -1.97 -0.10 132.00 137.16 1y22 h PRO 51 Ca -0.38 -0.15 -0.03 0.00 0.11 0.00 0.00 66.00 65.55 1y22 h PRO 51 Cb 1.25 -0.19 -0.02 0.00 0.11 0.00 0.00 31.00 32.14 1y22 h PRO 51 CO 0.59 0.83 0.12 -0.44 -0.21 0.00 0.00 178.00 178.88 1y22 h ASP 52 N 1.06 0.60 -0.29 -2.05 3.32 -1.97 0.44 116.42 117.53 1y22 h ASP 52 Ca 0.26 -0.21 -0.02 0.00 0.02 0.00 0.00 57.03 57.07 1y22 h ASP 52 Cb 0.12 -0.16 -0.02 0.00 0.22 0.00 0.00 39.33 39.49 1y22 h ASP 52 CO -0.03 0.65 0.12 0.00 -1.72 0.00 0.00 179.24 178.26 1y22 h ALA 53 N 0.97 1.55 0.03 3.45 0.00 -1.76 -1.22 119.26 122.28 1y22 h ALA 53 Ca 0.13 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 1y22 h ALA 53 Cb 0.27 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1y22 h ALA 53 CO -0.00 0.35 -0.02 0.28 0.00 0.00 0.00 179.25 179.86 1y22 h VAL 54 N 0.50 0.57 -0.64 0.00 2.07 -0.40 -3.04 116.25 115.32 1y22 h VAL 54 Ca 0.12 -1.36 0.09 0.00 0.82 0.00 0.00 66.70 66.37 1y22 h VAL 54 Cb 0.14 1.06 -0.04 0.00 -1.52 0.00 0.00 31.29 30.93 1y22 h VAL 54 CO -0.01 0.19 0.42 0.24 0.02 0.00 0.00 177.57 178.43 1y22 h MET 55 N -1.00 0.47 0.00 1.57 2.07 -0.14 -2.88 114.93 115.03 1y22 h MET 55 Ca -0.00 -0.03 0.00 0.00 -2.07 0.00 0.00 59.70 57.60 1y22 h MET 55 Cb 0.34 -0.11 0.00 0.00 -1.87 0.00 0.00 31.60 29.97 1y22 h MET 55 CO 0.01 0.31 -0.99 0.41 1.07 0.00 0.00 176.91 177.72 1y22 n GLY 56 N -1.50 -1.13 3.67 8.32 0.00 -0.46 -4.84 105.19 109.24 1y22 n GLY 56 Ca 0.10 -0.47 -0.46 0.00 0.00 0.00 0.00 46.02 45.20 1y22 n GLY 56 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1y22 n ASN 57 N -1.74 3.75 -0.03 1.61 2.85 -1.09 -4.86 115.26 115.76 1y22 n ASN 57 Ca 0.03 0.92 0.09 0.00 -0.11 0.00 0.00 54.58 55.51 1y22 n ASN 57 Cb 0.39 -1.44 0.48 0.00 1.24 0.00 0.00 39.78 40.45 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 9.96 0.43 -0.42 1.20 0.13 -1.91 -2.01 132.00 139.38 1y22 h PRO 58 Ca -0.49 -0.03 -0.13 0.00 -0.87 0.00 0.00 66.00 64.49 1y22 h PRO 58 Cb 1.26 -0.10 -0.01 0.00 0.13 0.00 0.00 31.00 32.28 1y22 h PRO 58 CO 0.95 0.29 -0.25 0.87 -0.23 0.00 0.00 178.00 179.63 1y22 h LYS 59 N 0.44 0.87 -0.51 0.86 1.57 -1.89 -2.08 116.57 115.85 1y22 h LYS 59 Ca 0.21 -0.37 -0.11 0.00 -1.87 0.00 0.00 60.65 58.51 1y22 h LYS 59 Cb 0.27 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.54 1y22 h LYS 59 CO -0.05 1.02 -0.10 0.28 -0.57 0.00 0.00 179.45 180.02 1y22 h VAL 60 N 0.75 1.27 -0.50 0.50 2.07 -1.72 -0.82 116.25 117.79 1y22 h VAL 60 Ca 0.09 -1.24 -0.05 0.00 0.82 0.00 0.00 66.70 66.33 1y22 h VAL 60 Cb 0.79 1.03 -0.02 0.00 -1.52 0.00 0.00 31.29 31.57 1y22 h VAL 60 CO 0.07 0.43 0.13 0.11 0.02 0.00 0.00 177.57 178.33 1y22 h LYS 61 N 0.82 0.80 -0.46 1.57 1.57 -1.29 0.16 116.57 119.74 1y22 h LYS 61 Ca 0.13 -0.19 -0.12 0.00 -1.87 0.00 0.00 60.65 58.60 1y22 h LYS 61 Cb 0.66 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.85 1y22 h LYS 61 CO 0.05 0.76 -0.20 0.00 -0.57 0.00 0.00 179.45 179.49 1y22 h ALA 62 N 1.00 0.77 -0.18 3.86 0.00 -1.26 -2.52 119.26 120.93 1y22 h ALA 62 Ca 0.16 -0.38 -0.14 0.00 0.00 0.00 0.00 54.91 54.55 1y22 h ALA 62 Cb 0.31 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.94 1y22 h ALA 62 CO -0.00 0.66 -0.43 1.25 0.00 0.00 0.00 179.25 180.73 1y22 h HIS 63 N 0.81 0.78 -0.98 0.00 -0.00 -1.00 -2.96 115.15 111.80 1y22 h HIS 63 Ca 0.11 -0.30 0.12 0.00 -0.00 0.00 0.00 60.37 60.30 1y22 h HIS 63 Cb 0.75 -0.14 -0.08 0.00 -0.00 0.00 0.00 27.41 27.94 1y22 h HIS 63 CO 0.05 1.06 0.61 0.78 -0.00 0.00 0.00 177.93 180.42 1y22 h GLY 64 N 0.27 1.59 1.32 5.26 0.00 -0.61 -0.12 103.07 110.79 1y22 h GLY 64 Ca -0.00 -0.41 -0.07 0.00 0.00 0.00 0.00 47.33 46.85 1y22 h GLY 64 CO 0.09 0.15 0.05 1.70 0.00 0.00 0.00 176.54 178.54 1y22 h LYS 65 N 0.96 0.84 0.28 4.80 3.64 -1.44 -0.50 116.57 125.15 1y22 h LYS 65 Ca 0.48 -0.21 -0.01 0.00 -1.27 0.00 0.00 60.65 59.64 1y22 h LYS 65 Cb 0.48 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 32.19 1y22 h LYS 65 CO -0.27 0.81 -0.13 -0.22 -2.27 0.00 0.00 179.45 177.37 1y22 h LYS 66 N 0.79 -0.36 -0.12 1.90 3.64 -0.98 -0.55 116.57 120.89 1y22 h LYS 66 Ca 0.16 0.02 0.04 0.00 -1.27 0.00 0.00 60.65 59.61 1y22 h LYS 66 Cb 0.40 0.08 -0.05 0.00 -0.41 0.00 0.00 32.23 32.26 1y22 h LYS 66 CO 0.01 -0.08 -0.16 0.28 -2.27 0.00 0.00 179.45 177.23 1y22 h VAL 67 N -0.63 0.57 0.00 2.00 2.07 -0.90 -1.06 116.25 118.30 1y22 h VAL 67 Ca -0.04 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.44 1y22 h VAL 67 Cb 0.45 0.57 -0.01 0.00 -1.52 0.00 0.00 31.29 30.78 1y22 h VAL 67 CO 0.06 0.00 -0.22 -0.07 0.02 0.00 0.00 177.57 177.36 1y22 h LEU 68 N -0.21 0.00 0.41 2.57 3.38 -1.10 -1.30 115.31 119.06 1y22 h LEU 68 Ca 0.09 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.04 1y22 h LEU 68 Cb 0.34 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.10 1y22 h LEU 68 CO -0.24 0.22 -0.20 1.23 0.09 0.00 0.00 178.44 179.54 1y22 h GLY 69 N 1.31 -0.58 1.04 0.83 0.00 0.12 0.16 103.07 105.95 1y22 h GLY 69 Ca -0.00 0.21 0.00 0.00 0.00 0.00 0.00 47.33 47.54 1y22 h GLY 69 CO 0.03 -0.21 0.61 0.00 0.00 0.00 0.00 176.54 176.97 1y22 h ALA 70 N -0.07 1.27 -0.58 3.60 0.00 -0.87 -2.28 119.26 120.33 1y22 h ALA 70 Ca -0.06 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 1y22 h ALA 70 Cb 0.47 -0.39 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 1y22 h ALA 70 CO 0.09 0.65 0.29 0.35 0.00 0.00 0.00 179.25 180.63 1y22 h PHE 71 N 1.31 0.83 -0.81 0.00 3.57 -0.97 -2.32 116.94 118.55 1y22 h PHE 71 Ca 0.35 -0.04 -0.01 0.00 3.53 0.00 0.00 57.97 61.80 1y22 h PHE 71 Cb -0.11 -0.26 -0.04 0.00 2.79 0.00 0.00 35.95 38.33 1y22 h PHE 71 CO 0.00 0.63 0.46 0.77 -2.23 0.00 0.00 178.31 177.95 1y22 h SER 72 N 0.79 1.00 -0.54 0.41 0.02 -0.17 -1.45 113.55 113.61 1y22 h SER 72 Ca 0.20 -0.09 0.00 0.00 -0.84 0.00 0.00 61.79 61.07 1y22 h SER 72 Cb 0.11 -0.25 -0.03 0.00 0.14 0.00 0.00 62.40 62.37 1y22 h SER 72 CO -0.03 0.79 0.34 0.44 -1.14 0.00 0.00 176.83 177.24 1y22 h ASP 73 N 1.12 0.64 -0.87 3.07 5.19 -1.06 -1.59 116.42 122.91 1y22 h ASP 73 Ca 0.29 -0.03 0.02 0.00 -0.62 0.00 0.00 57.03 56.69 1y22 h ASP 73 Cb 0.00 -0.16 -0.05 0.00 0.18 0.00 0.00 39.33 39.31 1y22 h ASP 73 CO -0.05 0.48 0.57 1.23 -3.12 0.00 0.00 179.24 178.35 1y22 h GLY 74 N 0.77 1.24 1.81 2.75 0.00 -0.75 -2.05 103.07 106.83 1y22 h GLY 74 Ca 0.20 -0.45 0.00 0.00 0.00 0.00 0.00 47.33 47.08 1y22 h GLY 74 CO -0.04 0.43 0.00 1.04 0.00 0.00 0.00 176.54 177.97 1y22 n LEU 75 N -4.49 0.00 -0.74 3.11 4.77 -0.60 -1.46 117.00 117.58 1y22 n LEU 75 Ca 0.10 0.41 0.10 0.00 -0.03 0.00 0.00 56.01 56.58 1y22 n LEU 75 Cb 0.03 -0.41 0.07 0.00 -2.33 0.00 0.00 43.42 40.78 1y22 n LEU 75 CO 0.36 -0.28 0.51 0.00 -1.33 0.00 0.00 177.39 176.65 1y22 n ALA 76 N -1.41 2.66 -2.74 -1.18 0.00 -0.77 -4.41 120.51 112.67 1y22 n ALA 76 Ca 0.03 -0.65 -0.03 0.00 0.00 0.00 0.00 53.44 52.79 1y22 n ALA 76 Cb 0.09 -0.69 0.05 0.00 0.00 0.00 0.00 19.45 18.90 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 0.89 1.44 0.24 0.00 8.25 -0.54 -4.91 115.22 120.59 1y22 n HIS 77 Ca 0.11 -2.19 0.12 0.00 -0.26 0.00 0.00 57.72 55.50 1y22 n HIS 77 Cb 0.49 -0.25 0.63 0.00 1.12 0.00 0.00 29.99 31.98 1y22 n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1y22 h LEU 78 N 2.58 0.00 0.07 2.41 4.07 -1.74 0.34 115.31 123.04 1y22 h LEU 78 Ca -0.08 0.00 -0.26 0.00 0.08 0.00 0.00 57.88 57.62 1y22 h LEU 78 Cb 1.29 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 43.02 1y22 h LEU 78 CO 0.27 0.00 -1.28 0.44 -1.08 0.00 0.00 178.44 176.78 1y22 h ASP 79 N 0.00 0.23 -2.05 -0.43 3.45 -1.90 -3.40 116.42 112.32 1y22 h ASP 79 Ca 0.00 -0.28 -0.53 0.00 0.43 0.00 0.00 57.03 56.65 1y22 h ASP 79 Cb 0.47 -0.07 -0.40 0.00 -0.56 0.00 0.00 39.33 38.77 1y22 h ASP 79 CO 0.00 1.22 -1.05 -3.20 -1.57 0.00 0.00 179.24 174.64 1y22 n ASN 80 N -3.40 1.24 -0.11 6.45 5.15 0.12 -4.94 115.26 119.77 1y22 n ASN 80 Ca -0.08 -3.01 -0.12 0.00 -0.60 0.00 0.00 54.58 50.77 1y22 n ASN 80 Cb 1.00 -0.63 -0.03 0.00 -0.53 0.00 0.00 39.78 39.60 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 3.46 0.73 -0.60 1.20 3.38 -1.75 -0.38 115.31 121.35 1y22 h LEU 81 Ca 0.10 -0.40 0.05 0.00 0.09 0.00 0.00 57.88 57.71 1y22 h LEU 81 Cb 0.86 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 41.36 1y22 h LEU 81 CO 0.55 0.97 0.33 0.11 0.09 0.00 0.00 178.44 180.49 1y22 h LYS 82 N 0.48 0.61 0.03 1.13 1.57 -1.90 0.19 116.57 118.68 1y22 h LYS 82 Ca 0.08 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.82 1y22 h LYS 82 Cb 0.69 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.87 1y22 h LYS 82 CO 0.05 0.40 -0.02 0.78 -0.57 0.00 0.00 179.45 180.10 1y22 h GLY 83 N 0.63 -0.04 0.14 3.86 0.00 -1.94 -2.12 103.07 103.59 1y22 h GLY 83 Ca 0.26 0.02 0.10 0.00 0.00 0.00 0.00 47.33 47.71 1y22 h GLY 83 CO -0.16 -0.02 0.00 -0.84 0.00 0.00 0.00 176.54 175.53 1y22 h THR 84 N -0.37 0.59 -0.23 4.70 2.02 -0.52 -2.78 112.91 116.32 1y22 h THR 84 Ca -0.00 -0.04 0.00 0.00 0.77 0.00 0.00 66.41 67.13 1y22 h THR 84 Cb 0.35 0.46 0.00 0.00 -1.74 0.00 0.00 68.15 67.22 1y22 h THR 84 CO 0.01 0.02 0.00 0.49 0.37 0.00 0.00 175.52 176.41 1y22 n PHE 85 N -5.23 0.29 -0.06 3.16 3.01 0.62 -4.63 117.46 114.62 1y22 n PHE 85 Ca 0.06 -0.15 -0.08 0.00 1.01 0.00 0.00 57.45 58.30 1y22 n PHE 85 Cb 0.28 0.00 -0.01 0.00 -0.01 0.00 0.00 39.48 39.74 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 4.16 0.22 -0.09 4.37 0.00 -1.09 0.17 119.26 127.00 1y22 h ALA 86 Ca 0.00 0.07 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 1y22 h ALA 86 Cb 0.62 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.53 1y22 h ALA 86 CO 0.00 -0.43 -0.40 1.79 0.00 0.00 0.00 179.25 180.22 1y22 h THR 87 N 0.07 1.30 -0.35 0.00 1.35 -1.82 -2.36 112.91 111.10 1y22 h THR 87 Ca 0.12 -1.47 -0.11 0.00 -0.55 0.00 0.00 66.41 64.40 1y22 h THR 87 Cb 0.16 1.68 -0.01 0.00 -1.73 0.00 0.00 68.15 68.25 1y22 h THR 87 CO -0.21 0.44 -0.21 0.25 -0.25 0.00 0.00 175.52 175.53 1y22 h LEU 88 N 0.17 0.79 -0.57 3.87 5.85 -1.78 -1.89 115.31 121.75 1y22 h LEU 88 Ca 0.02 -0.42 0.01 0.00 0.84 0.00 0.00 57.88 58.32 1y22 h LEU 88 Cb 0.78 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.56 1y22 h LEU 88 CO 0.06 1.04 0.37 -1.28 -0.34 0.00 0.00 178.44 178.29 1y22 h SER 89 N 0.54 0.63 -0.65 1.25 0.87 -0.53 -0.87 113.55 114.79 1y22 h SER 89 Ca 0.07 -0.01 -0.02 0.00 -1.23 0.00 0.00 61.79 60.60 1y22 h SER 89 Cb 0.76 -0.15 -0.03 0.00 -0.44 0.00 0.00 62.40 62.54 1y22 h SER 89 CO 0.06 0.46 0.33 -0.33 -0.53 0.00 0.00 176.83 176.81 1y22 h GLU 90 N 0.75 0.92 0.11 2.24 5.08 -1.30 -2.15 114.58 120.24 1y22 h GLU 90 Ca 0.21 -0.13 -0.01 0.00 -1.00 0.00 0.00 59.36 58.44 1y22 h GLU 90 Cb -0.06 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.02 1y22 h GLU 90 CO -0.06 0.72 -0.05 1.25 -1.00 0.00 0.00 179.01 179.87 1y22 h LEU 91 N 0.89 -0.13 -1.33 1.33 5.85 -1.01 0.16 115.31 121.07 1y22 h LEU 91 Ca 0.22 -0.07 0.04 0.00 0.84 0.00 0.00 57.88 58.91 1y22 h LEU 91 Cb 0.09 0.03 -0.04 0.00 0.37 0.00 0.00 40.66 41.11 1y22 h LEU 91 CO -0.03 -0.01 0.48 0.45 -0.34 0.00 0.00 178.44 178.99 1y22 h HIS 92 N -0.24 0.84 0.00 1.25 3.86 -1.08 0.24 115.15 120.01 1y22 h HIS 92 Ca -0.02 0.02 -0.00 0.00 -1.16 0.00 0.00 60.37 59.22 1y22 h HIS 92 Cb 0.19 -0.28 0.00 0.00 1.06 0.00 0.00 27.41 28.39 1y22 h HIS 92 CO -0.04 0.48 -0.00 0.00 0.86 0.00 0.00 177.93 179.23 1y22 h ASP 94 N -0.00 0.49 0.00 0.00 3.32 -0.70 -2.82 116.42 116.71 1y22 h ASP 94 Ca -0.00 -0.17 -0.31 0.00 0.02 0.00 0.00 57.03 56.57 1y22 h ASP 94 Cb 0.00 -0.13 -0.05 0.00 0.22 0.00 0.00 39.33 39.37 1y22 h ASP 94 CO 0.00 0.74 -2.06 0.29 -1.72 0.00 0.00 179.24 176.50 1y22 n LYS 95 N -4.12 0.42 0.12 3.56 4.01 0.72 -4.72 118.16 118.14 1y22 n LYS 95 Ca -0.00 0.16 0.05 0.00 -0.51 0.00 0.00 58.31 58.01 1y22 n LYS 95 Cb 0.41 -1.22 0.02 0.00 -0.51 0.00 0.00 35.03 33.72 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 -0.51 0.00 -1.72 -0.35 3.38 -1.31 -3.49 115.31 111.32 1y22 h LEU 96 Ca -0.46 0.00 -0.39 0.00 0.09 0.00 0.00 57.88 57.11 1y22 h LEU 96 Cb 1.47 0.00 0.09 0.00 0.09 0.00 0.00 40.66 42.31 1y22 h LEU 96 CO -0.23 0.33 -0.81 1.41 0.09 0.00 0.00 178.44 179.23 1y22 n HIS 97 N -3.00 -2.01 -3.27 1.13 8.25 0.88 -4.96 115.22 112.24 1y22 n HIS 97 Ca -0.01 0.87 -0.40 0.00 -0.26 0.00 0.00 57.72 57.92 1y22 n HIS 97 Cb 0.69 -4.61 -0.08 0.00 1.12 0.00 0.00 29.99 27.11 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 -3.57 5.07 0.08 1.59 1.01 0.19 -5.01 120.40 119.77 1y22 s VAL 98 Ca 0.02 0.58 -0.31 0.00 0.00 0.00 0.00 61.98 62.26 1y22 s VAL 98 Cb -0.01 -3.86 -0.11 0.00 0.00 0.00 0.00 36.38 32.41 1y22 s VAL 98 CO 0.79 -0.03 1.86 -0.67 0.00 0.00 0.00 175.10 177.04 1y22 n ASP 99 N 5.58 3.96 0.27 3.32 4.64 -1.26 -4.74 116.55 128.32 1y22 n ASP 99 Ca -0.05 0.97 0.18 0.00 -1.38 0.00 0.00 54.79 54.51 1y22 n ASP 99 Cb 0.50 -1.52 0.90 0.00 -1.04 0.00 0.00 41.12 39.96 1y22 n ASP 99 CO 0.00 0.00 0.00 -0.65 -0.82 0.00 0.00 177.20 175.73 1y22 h PRO 100 N 8.93 0.00 -0.17 -0.67 0.11 -1.97 -1.37 132.00 136.87 1y22 h PRO 100 Ca -0.47 0.00 0.05 0.00 0.11 0.00 0.00 66.00 65.68 1y22 h PRO 100 Cb 1.23 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.34 1y22 h PRO 100 CO 0.94 0.00 0.15 1.49 -0.21 0.00 0.00 178.00 180.37 1y22 h GLU 101 N 0.00 0.00 -0.88 1.05 4.57 -1.98 -0.17 114.58 117.17 1y22 h GLU 101 Ca 0.05 0.00 0.05 0.00 -1.18 0.00 0.00 59.36 58.27 1y22 h GLU 101 Cb 0.52 0.00 -0.05 0.00 -0.16 0.00 0.00 28.75 29.05 1y22 h GLU 101 CO -0.00 0.00 0.57 -0.91 -1.18 0.00 0.00 179.01 177.49 1y22 h ASN 102 N 0.00 0.91 -0.14 1.04 -0.26 -1.61 -0.72 115.58 114.80 1y22 h ASN 102 Ca 0.08 -0.00 -0.05 0.00 -0.56 0.00 0.00 56.30 55.76 1y22 h ASN 102 Cb 0.37 -0.20 -0.02 0.00 -1.06 0.00 0.00 38.32 37.41 1y22 h ASN 102 CO -0.00 0.61 -0.06 -0.26 -1.06 0.00 0.00 177.43 176.66 1y22 h PHE 103 N 1.05 0.45 0.10 1.19 0.04 -1.21 -1.64 116.94 116.91 1y22 h PHE 103 Ca 0.36 -0.05 -0.28 0.00 2.80 0.00 0.00 57.97 60.80 1y22 h PHE 103 Cb 0.10 -0.13 0.02 0.00 2.20 0.00 0.00 35.95 38.14 1y22 h PHE 103 CO -0.00 0.49 -1.19 0.00 -0.60 0.00 0.00 178.31 177.01 1y22 h ARG 104 N 0.41 0.49 -0.28 1.51 3.08 -1.14 -2.68 114.38 115.77 1y22 h ARG 104 Ca 0.09 -0.67 0.00 0.00 0.07 0.00 0.00 59.98 59.47 1y22 h ARG 104 Cb 0.36 0.22 -0.01 0.00 0.08 0.00 0.00 29.97 30.62 1y22 h ARG 104 CO 0.02 1.29 0.19 -0.07 -1.07 0.00 0.00 179.97 180.32 1y22 h LEU 105 N 0.21 0.33 -1.35 3.04 3.38 -1.16 -1.93 115.31 117.84 1y22 h LEU 105 Ca -0.16 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.80 1y22 h LEU 105 Cb 1.87 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 42.51 1y22 h LEU 105 CO 0.22 0.24 0.40 0.25 0.09 0.00 0.00 178.44 179.64 1y22 h LEU 106 N 0.38 0.74 -0.44 1.67 5.85 -1.36 -1.53 115.31 120.62 1y22 h LEU 106 Ca 0.10 -0.03 -0.00 0.00 0.84 0.00 0.00 57.88 58.79 1y22 h LEU 106 Cb -0.04 -0.18 -0.02 0.00 0.37 0.00 0.00 40.66 40.79 1y22 h LEU 106 CO -0.02 0.55 0.26 1.23 -0.34 0.00 0.00 178.44 180.12 1y22 h GLY 107 N 0.88 0.64 1.00 3.75 0.00 -1.04 0.35 103.07 108.65 1y22 h GLY 107 Ca 0.23 -0.27 -0.06 0.00 0.00 0.00 0.00 47.33 47.23 1y22 h GLY 107 CO -0.05 0.26 0.08 3.43 0.00 0.00 0.00 176.54 180.27 1y22 h ASN 108 N 0.58 0.85 -0.24 0.19 2.35 -0.78 -1.18 115.58 117.35 1y22 h ASN 108 Ca 0.16 -0.26 -0.01 0.00 -0.55 0.00 0.00 56.30 55.64 1y22 h ASN 108 Cb 0.01 -0.23 -0.01 0.00 0.05 0.00 0.00 38.32 38.14 1y22 h ASN 108 CO -0.03 0.90 0.12 0.58 -1.65 0.00 0.00 177.43 177.35 1y22 h VAL 109 N 0.77 1.14 -0.55 2.81 2.07 -1.04 -1.67 116.25 119.79 1y22 h VAL 109 Ca 0.16 -0.41 0.08 0.00 0.82 0.00 0.00 66.70 67.35 1y22 h VAL 109 Cb 0.41 0.97 -0.07 0.00 -1.52 0.00 0.00 31.29 31.09 1y22 h VAL 109 CO 0.01 0.14 0.19 0.25 0.02 0.00 0.00 177.57 178.18 1y22 h LEU 110 N 0.26 0.17 -0.92 2.57 5.85 -0.11 0.11 115.31 123.25 1y22 h LEU 110 Ca 0.08 0.07 0.03 0.00 0.84 0.00 0.00 57.88 58.91 1y22 h LEU 110 Cb 0.12 0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.16 1y22 h LEU 110 CO -0.01 0.12 0.60 0.58 -0.34 0.00 0.00 178.44 179.38 1y22 h VAL 111 N 0.36 1.15 -0.38 1.05 2.07 -0.87 0.20 116.25 119.84 1y22 h VAL 111 Ca 0.27 -0.40 -0.08 0.00 0.82 0.00 0.00 66.70 67.32 1y22 h VAL 111 Cb 0.32 -0.10 -0.02 0.00 -1.52 0.00 0.00 31.29 29.97 1y22 h VAL 111 CO -0.28 0.21 -0.08 0.00 0.02 0.00 0.00 177.57 177.44 1y22 h VAL 113 N 0.60 1.24 -0.73 0.00 2.07 0.50 0.68 116.25 120.61 1y22 h VAL 113 Ca 0.11 -0.83 -0.02 0.00 0.82 0.00 0.00 66.70 66.78 1y22 h VAL 113 Cb 0.50 1.16 -0.03 0.00 -1.52 0.00 0.00 31.29 31.39 1y22 h VAL 113 CO 0.03 0.27 0.36 -0.07 0.02 0.00 0.00 177.57 178.18 1y22 h LEU 114 N 0.36 0.93 -0.29 2.57 3.38 -0.89 -1.39 115.31 119.99 1y22 h LEU 114 Ca 0.10 -0.10 -0.07 0.00 0.09 0.00 0.00 57.88 57.90 1y22 h LEU 114 Cb 0.36 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 1y22 h LEU 114 CO 0.01 0.78 -0.09 0.00 0.09 0.00 0.00 178.44 179.23 1y22 h ALA 115 N 1.36 0.40 -0.40 1.53 0.00 -1.00 -0.62 119.26 120.53 1y22 h ALA 115 Ca 0.25 -0.30 0.08 0.00 0.00 0.00 0.00 54.91 54.94 1y22 h ALA 115 Cb 0.09 -0.10 -0.07 0.00 0.00 0.00 0.00 17.79 17.71 1y22 h ALA 115 CO -0.03 0.24 -0.06 1.25 0.00 0.00 0.00 179.25 180.65 1y22 h HIS 116 N 0.33 -0.14 -0.04 0.00 -0.00 -0.36 -0.88 115.15 114.05 1y22 h HIS 116 Ca 0.07 0.03 -0.07 0.00 -0.00 0.00 0.00 60.37 60.40 1y22 h HIS 116 Cb 0.59 0.12 0.00 0.00 -0.00 0.00 0.00 27.41 28.13 1y22 h HIS 116 CO 0.05 -0.14 -0.26 0.45 -0.00 0.00 0.00 177.93 178.03 1y22 h HIS 117 N 0.04 0.35 -0.00 5.26 -0.00 -1.22 -3.35 115.15 116.23 1y22 h HIS 117 Ca 0.20 -0.16 0.00 0.00 -0.00 0.00 0.00 60.37 60.41 1y22 h HIS 117 Cb 0.29 -0.05 0.00 0.00 -0.00 0.00 0.00 27.41 27.65 1y22 h HIS 117 CO -0.32 0.90 -0.36 1.19 -0.00 0.00 0.00 177.93 179.34 1y22 n PHE 118 N -4.49 0.00 -1.91 2.45 3.01 -0.25 -5.02 117.46 111.25 1y22 n PHE 118 Ca -0.09 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.37 1y22 n PHE 118 Cb 0.48 -0.21 0.00 0.00 -0.01 0.00 0.00 39.48 39.73 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 1.43 2.59 0.30 1.37 0.00 -0.34 -1.73 105.19 108.80 1y22 n GLY 119 Ca 0.09 -0.23 0.14 0.00 0.00 0.00 0.00 46.02 46.02 1y22 n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1y22 h LYS 120 N 0.00 0.00 0.00 1.61 3.11 -1.95 -0.19 116.57 119.14 1y22 h LYS 120 Ca 0.00 0.00 -0.01 0.00 -2.81 0.00 0.00 60.65 57.83 1y22 h LYS 120 Cb 0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 32.23 31.23 1y22 h LYS 120 CO 0.00 0.00 -0.03 1.49 -2.81 0.00 0.00 179.45 178.10 1y22 h GLU 121 N 0.00 0.00 -3.80 1.90 4.81 -1.73 -3.31 114.58 112.44 1y22 h GLU 121 Ca 0.00 0.00 -0.77 0.00 -0.13 0.00 0.00 59.36 58.46 1y22 h GLU 121 Cb 0.58 0.00 -0.20 0.00 0.63 0.00 0.00 28.75 29.76 1y22 h GLU 121 CO 0.00 0.03 1.38 0.34 -0.73 0.00 0.00 179.01 180.03 1y22 n PHE 122 N -3.13 3.80 -1.54 0.92 7.35 -0.09 -4.94 117.46 119.84 1y22 n PHE 122 Ca 0.01 -3.09 -0.32 0.00 -0.76 0.00 0.00 57.45 53.29 1y22 n PHE 122 Cb 0.38 -1.87 0.06 0.00 0.35 0.00 0.00 39.48 38.41 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 -0.04 3.43 0.23 -2.13 -4.23 -1.25 -4.74 115.64 106.90 1y22 s THR 123 Ca 0.38 0.55 -0.13 0.00 -1.18 0.00 0.00 61.69 61.30 1y22 s THR 123 Cb 0.02 -3.08 0.28 0.00 1.34 0.00 0.00 72.50 71.06 1y22 s THR 123 CO 0.01 -0.52 1.60 -0.65 -0.54 0.00 0.00 174.62 174.52 1y22 h PRO 124 N -0.55 -0.02 -0.01 3.99 0.11 -1.94 0.39 132.00 133.97 1y22 h PRO 124 Ca -0.45 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.63 1y22 h PRO 124 Cb 1.23 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.34 1y22 h PRO 124 CO 0.53 -0.01 -0.17 -1.35 -0.21 0.00 0.00 178.00 176.80 1y22 h PRO 125 N -0.02 0.01 0.07 1.05 0.11 -2.00 -1.62 132.00 129.60 1y22 h PRO 125 Ca 0.34 -0.00 -0.26 0.00 0.11 0.00 0.00 66.00 66.19 1y22 h PRO 125 Cb 0.54 -0.00 0.01 0.00 0.11 0.00 0.00 31.00 31.66 1y22 h PRO 125 CO -0.76 0.18 -1.12 0.28 -0.21 0.00 0.00 178.00 176.38 1y22 h VAL 126 N 0.01 1.38 -0.39 3.15 2.07 -0.72 -2.88 116.25 118.88 1y22 h VAL 126 Ca 0.00 -2.60 -0.00 0.00 0.82 0.00 0.00 66.70 64.92 1y22 h VAL 126 Cb 0.30 2.63 -0.02 0.00 -1.52 0.00 0.00 31.29 32.68 1y22 h VAL 126 CO 0.02 0.78 0.23 -0.61 0.02 0.00 0.00 177.57 178.01 1y22 h GLN 127 N 0.21 0.53 -0.83 1.57 4.15 -0.45 -1.84 115.11 118.45 1y22 h GLN 127 Ca -0.13 -0.05 0.05 0.00 0.77 0.00 0.00 58.65 59.29 1y22 h GLN 127 Cb 1.78 -0.11 -0.05 0.00 0.21 0.00 0.00 27.48 29.31 1y22 h GLN 127 CO 0.20 0.40 0.54 0.00 -1.93 0.00 0.00 178.83 178.04 1y22 h ALA 128 N 1.10 1.56 -0.17 3.38 0.00 -1.28 0.19 119.26 124.04 1y22 h ALA 128 Ca 0.14 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 1y22 h ALA 128 Cb 0.01 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.54 1y22 h ALA 128 CO -0.03 0.33 0.01 0.00 0.00 0.00 0.00 179.25 179.56 1y22 h ALA 129 N 1.54 0.22 -0.43 0.00 0.00 -1.25 -2.75 119.26 116.60 1y22 h ALA 129 Ca 0.35 -0.19 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 1y22 h ALA 129 Cb 0.15 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 1y22 h ALA 129 CO -0.12 -0.08 0.15 1.88 0.00 0.00 0.00 179.25 181.08 1y22 h TYR 130 N 0.04 0.62 -0.45 0.00 0.05 -0.66 -1.93 116.97 114.65 1y22 h TYR 130 Ca 0.05 -0.03 -0.00 0.00 0.05 0.00 0.00 58.73 58.80 1y22 h TYR 130 Cb 0.36 -0.19 -0.02 0.00 1.01 0.00 0.00 36.73 37.89 1y22 h TYR 130 CO 0.03 0.50 0.27 1.96 -1.05 0.00 0.00 178.16 179.88 1y22 h GLN 131 N 0.61 0.60 -0.76 4.88 1.08 -0.48 0.15 115.11 121.19 1y22 h GLN 131 Ca 0.15 -0.05 -0.02 0.00 -1.45 0.00 0.00 58.65 57.27 1y22 h GLN 131 Cb 0.16 -0.13 -0.04 0.00 -0.05 0.00 0.00 27.48 27.43 1y22 h GLN 131 CO -0.01 0.44 0.39 0.87 -0.95 0.00 0.00 178.83 179.57 1y22 h LYS 132 N 0.59 1.06 -0.16 1.46 1.57 -1.16 -2.43 116.57 117.50 1y22 h LYS 132 Ca 0.16 -0.13 -0.07 0.00 -1.87 0.00 0.00 60.65 58.74 1y22 h LYS 132 Cb -0.01 -0.20 -0.00 0.00 0.08 0.00 0.00 32.23 32.09 1y22 h LYS 132 CO -0.03 0.80 -0.17 0.28 -0.57 0.00 0.00 179.45 179.76 1y22 h VAL 133 N 1.06 1.34 -0.28 0.50 2.07 -0.59 0.03 116.25 120.38 1y22 h VAL 133 Ca 0.26 -1.34 -0.07 0.00 0.82 0.00 0.00 66.70 66.38 1y22 h VAL 133 Cb 0.06 1.85 -0.02 0.00 -1.52 0.00 0.00 31.29 31.66 1y22 h VAL 133 CO -0.04 0.40 -0.11 -0.37 0.02 0.00 0.00 177.57 177.47 1y22 h VAL 134 N 0.05 1.22 -0.24 2.57 -1.51 -0.64 0.03 116.25 117.73 1y22 h VAL 134 Ca 0.03 -0.96 -0.06 0.00 -1.23 0.00 0.00 66.70 64.47 1y22 h VAL 134 Cb 0.71 1.13 -0.01 0.00 -2.13 0.00 0.00 31.29 30.99 1y22 h VAL 134 CO 0.04 0.31 -0.09 0.00 -1.23 0.00 0.00 177.57 176.61 1y22 h ALA 135 N 1.45 0.34 -0.80 5.19 0.00 -1.41 -0.40 119.26 123.64 1y22 h ALA 135 Ca 0.08 -0.29 0.02 0.00 0.00 0.00 0.00 54.91 54.73 1y22 h ALA 135 Cb 0.46 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.12 1y22 h ALA 135 CO 0.03 0.17 0.52 0.78 0.00 0.00 0.00 179.25 180.74 1y22 h GLY 136 N 0.22 1.13 0.86 0.00 0.00 -0.51 -0.29 103.07 104.47 1y22 h GLY 136 Ca 0.06 -0.40 -0.06 0.00 0.00 0.00 0.00 47.33 46.93 1y22 h GLY 136 CO 0.03 0.37 -0.06 -2.08 0.00 0.00 0.00 176.54 174.80 1y22 h VAL 137 N 1.04 1.28 -0.84 4.60 2.07 -0.79 -0.84 116.25 122.77 1y22 h VAL 137 Ca 0.30 -1.07 0.02 0.00 0.82 0.00 0.00 66.70 66.77 1y22 h VAL 137 Cb -0.06 1.44 -0.05 0.00 -1.52 0.00 0.00 31.29 31.10 1y22 h VAL 137 CO -0.09 0.34 0.55 0.00 0.02 0.00 0.00 177.57 178.39 1y22 h ALA 138 N 0.77 1.09 -0.53 1.67 0.00 -0.65 0.19 119.26 121.79 1y22 h ALA 138 Ca 0.07 -0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.89 1y22 h ALA 138 Cb 0.53 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1y22 h ALA 138 CO 0.03 0.42 0.16 -0.91 0.00 0.00 0.00 179.25 178.95 1y22 h ASN 139 N 1.09 0.78 -0.47 0.00 -0.26 -0.98 -1.77 115.58 113.96 1y22 h ASN 139 Ca 0.32 -0.21 -0.08 0.00 -0.56 0.00 0.00 56.30 55.77 1y22 h ASN 139 Cb -0.06 -0.20 -0.02 0.00 -1.06 0.00 0.00 38.32 36.98 1y22 h ASN 139 CO -0.09 0.78 -0.01 0.00 -1.06 0.00 0.00 177.43 177.05 1y22 h ALA 140 N 1.03 1.00 0.00 -0.83 0.00 -0.61 -1.66 119.26 118.18 1y22 h ALA 140 Ca 0.17 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.79 1y22 h ALA 140 Cb 0.29 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1y22 h ALA 140 CO -0.00 0.61 0.00 -0.07 0.00 0.00 0.00 179.25 179.79 1y22 h LEU 141 N 0.83 0.00 -0.24 0.00 3.38 -0.27 -3.02 115.31 115.99 1y22 h LEU 141 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 1y22 h LEU 141 Cb 0.50 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.25 1y22 h LEU 141 CO 0.02 0.00 -0.81 0.00 0.09 0.00 0.00 178.44 177.75 1y22 n ALA 142 N -1.94 4.29 0.04 1.53 0.00 -0.70 -4.40 120.51 119.33 1y22 n ALA 142 Ca 0.02 -0.57 0.13 0.00 0.00 0.00 0.00 53.44 53.01 1y22 n ALA 142 Cb 0.30 -0.72 0.59 0.00 0.00 0.00 0.00 19.45 19.62 1y22 n ALA 142 CO 0.00 0.00 0.00 1.12 0.00 0.00 0.00 177.50 178.62 1y22 h HIS 143 N 0.56 0.20 -0.60 0.00 2.07 -1.18 -1.77 115.15 114.43 1y22 h HIS 143 Ca 0.00 0.01 0.00 0.00 -2.85 0.00 0.00 60.37 57.53 1y22 h HIS 143 Cb 0.52 -0.06 0.00 0.00 2.57 0.00 0.00 27.41 30.44 1y22 h HIS 143 CO 0.00 0.10 0.00 1.63 -3.07 0.00 0.00 177.93 176.59 1y22 n LYS 144 N -4.46 2.81 -2.62 5.12 4.76 -1.26 -4.94 118.16 117.57 1y22 n LYS 144 Ca 0.06 -2.32 -0.34 0.00 -2.87 0.00 0.00 58.31 52.83 1y22 n LYS 144 Cb 0.34 -1.62 -0.04 0.00 -1.84 0.00 0.00 35.03 31.87 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 -1.43 3.14 0.00 2.13 2.02 -0.67 -4.76 117.35 117.78 1y22 s TYR 145 Ca 0.43 1.60 0.00 0.00 -0.37 0.00 0.00 57.07 58.73 1y22 s TYR 145 Cb 0.24 -3.02 0.00 0.00 -0.40 0.00 0.00 41.96 38.78 1y22 s TYR 145 CO 0.25 -0.59 0.00 -2.39 -1.57 0.00 0.00 175.55 171.25