#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1y22 s LEU 2 N 0.00 4.29 0.75 7.52 1.43 -1.26 -5.02 118.68 126.39 1y22 s LEU 2 Ca 0.00 1.92 -0.09 0.00 -1.03 0.00 0.00 54.13 54.93 1y22 s LEU 2 Cb 0.00 -3.56 0.07 0.00 0.03 0.00 0.00 46.19 42.73 1y22 s LEU 2 CO 0.00 -0.65 1.09 -0.94 0.23 0.00 0.00 176.35 176.08 1y22 s SER 3 N 1.67 4.70 0.34 2.29 1.04 -1.26 -4.85 113.70 117.63 1y22 s SER 3 Ca 0.59 0.63 0.06 0.00 0.48 0.00 0.00 55.95 57.71 1y22 s SER 3 Cb -0.27 -1.21 0.61 0.00 0.10 0.00 0.00 66.02 65.25 1y22 s SER 3 CO 0.23 -1.73 1.84 -0.65 0.98 0.00 0.00 173.24 173.92 1y22 h PRO 4 N -0.81 0.39 -0.43 4.02 0.11 -1.99 0.06 132.00 133.35 1y22 h PRO 4 Ca -0.45 -0.10 -0.01 0.00 0.11 0.00 0.00 66.00 65.55 1y22 h PRO 4 Cb 1.32 -0.05 -0.02 0.00 0.11 0.00 0.00 31.00 32.36 1y22 h PRO 4 CO 0.63 0.52 0.24 0.00 -0.21 0.00 0.00 178.00 179.19 1y22 h ALA 5 N 1.50 0.55 0.05 -0.75 0.00 -1.99 -1.58 119.26 117.04 1y22 h ALA 5 Ca 0.07 -0.08 0.01 0.00 0.00 0.00 0.00 54.91 54.91 1y22 h ALA 5 Cb 0.45 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 1y22 h ALA 5 CO 0.03 0.07 -0.10 -0.44 0.00 0.00 0.00 179.25 178.80 1y22 h ASP 6 N 0.57 -0.27 -0.78 0.00 3.32 -1.78 0.79 116.42 118.25 1y22 h ASP 6 Ca 0.15 0.03 0.05 0.00 0.02 0.00 0.00 57.03 57.29 1y22 h ASP 6 Cb 0.04 0.11 -0.05 0.00 0.22 0.00 0.00 39.33 39.65 1y22 h ASP 6 CO -0.03 -0.15 0.51 0.11 -1.72 0.00 0.00 179.24 177.97 1y22 h LYS 7 N -0.20 0.88 0.32 3.56 1.57 -0.75 -0.90 116.57 121.05 1y22 h LYS 7 Ca 0.02 -0.05 -0.02 0.00 -1.87 0.00 0.00 60.65 58.73 1y22 h LYS 7 Cb 0.22 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.33 1y22 h LYS 7 CO -0.06 0.58 -0.16 1.15 -0.57 0.00 0.00 179.45 180.39 1y22 h THR 8 N 0.91 0.69 -0.46 -0.16 2.02 -0.74 -2.15 112.91 113.03 1y22 h THR 8 Ca 0.32 -0.43 0.09 0.00 0.77 0.00 0.00 66.41 67.17 1y22 h THR 8 Cb 0.14 0.92 -0.08 0.00 -1.74 0.00 0.00 68.15 67.39 1y22 h THR 8 CO -0.10 0.09 -0.04 0.78 0.37 0.00 0.00 175.52 176.61 1y22 h ASN 9 N -0.68 -0.28 0.22 4.18 2.35 -0.44 -0.94 115.58 119.99 1y22 h ASN 9 Ca -0.04 0.12 -0.00 0.00 -0.55 0.00 0.00 56.30 55.82 1y22 h ASN 9 Cb 0.47 0.23 -0.01 0.00 0.05 0.00 0.00 38.32 39.06 1y22 h ASN 9 CO 0.07 -0.10 -0.17 0.58 -1.65 0.00 0.00 177.43 176.17 1y22 h VAL 10 N 0.07 0.64 -0.52 2.81 2.07 -1.17 -1.59 116.25 118.56 1y22 h VAL 10 Ca 0.23 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.77 1y22 h VAL 10 Cb 0.34 0.64 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 1y22 h VAL 10 CO -0.42 0.00 0.35 0.11 0.02 0.00 0.00 177.57 177.63 1y22 h LYS 11 N -0.40 0.62 0.60 1.57 1.57 -1.02 0.08 116.57 119.59 1y22 h LYS 11 Ca -0.01 -0.04 -0.03 0.00 -1.87 0.00 0.00 60.65 58.70 1y22 h LYS 11 Cb 0.35 -0.14 0.01 0.00 0.08 0.00 0.00 32.23 32.53 1y22 h LYS 11 CO -0.00 0.41 -0.29 0.00 -0.57 0.00 0.00 179.45 179.00 1y22 h ALA 12 N 1.69 -0.95 -0.57 3.86 0.00 -0.85 -0.85 119.26 121.58 1y22 h ALA 12 Ca 0.20 -0.18 0.10 0.00 0.00 0.00 0.00 54.91 55.03 1y22 h ALA 12 Cb 0.03 0.31 -0.08 0.00 0.00 0.00 0.00 17.79 18.05 1y22 h ALA 12 CO -0.05 -0.89 0.16 0.00 0.00 0.00 0.00 179.25 178.47 1y22 h ALA 13 N -1.41 0.70 0.00 0.00 0.00 -1.15 0.44 119.26 117.83 1y22 h ALA 13 Ca -0.08 0.10 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 1y22 h ALA 13 Cb 0.62 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.51 1y22 h ALA 13 CO 0.14 -0.26 -0.40 2.35 0.00 0.00 0.00 179.25 181.08 1y22 h TRP 14 N 0.31 0.00 -0.81 0.00 2.91 -1.06 -2.47 115.95 114.83 1y22 h TRP 14 Ca 0.29 0.00 0.02 0.00 1.13 0.00 0.00 58.89 60.33 1y22 h TRP 14 Cb 0.39 0.00 -0.05 0.00 -0.51 0.00 0.00 29.16 29.00 1y22 h TRP 14 CO -0.21 0.40 0.53 0.78 -1.03 0.00 0.00 178.44 178.91 1y22 h GLY 15 N 1.28 1.16 2.00 2.65 0.00 0.58 -1.93 103.07 108.81 1y22 h GLY 15 Ca -0.00 -0.41 -0.05 0.00 0.00 0.00 0.00 47.33 46.87 1y22 h GLY 15 CO 0.05 0.37 -0.24 0.50 0.00 0.00 0.00 176.54 177.22 1y22 h LYS 16 N 1.05 0.00 -0.38 4.80 1.79 -0.90 -3.22 116.57 119.71 1y22 h LYS 16 Ca 0.31 0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 58.78 1y22 h LYS 16 Cb -0.05 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.58 1y22 h LYS 16 CO -0.09 0.24 0.24 0.28 -1.08 0.00 0.00 179.45 179.04 1y22 h VAL 17 N 0.00 1.12 0.00 0.50 2.07 -1.11 -3.46 116.25 115.37 1y22 h VAL 17 Ca -0.00 -0.27 0.00 0.00 0.82 0.00 0.00 66.70 67.25 1y22 h VAL 17 Cb 0.87 0.61 0.00 0.00 -1.52 0.00 0.00 31.29 31.25 1y22 h VAL 17 CO 0.03 0.12 0.00 0.61 0.02 0.00 0.00 177.57 178.35 1y22 n GLY 18 N -1.11 2.81 0.00 2.17 0.00 -1.20 -1.22 105.19 106.65 1y22 n GLY 18 Ca 0.00 0.03 0.04 0.00 0.00 0.00 0.00 46.02 46.10 1y22 n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1y22 n ALA 19 N 8.63 1.87 1.00 4.61 0.00 -1.26 -2.58 120.51 132.78 1y22 n ALA 19 Ca 0.00 -0.05 0.11 0.00 0.00 0.00 0.00 53.44 53.49 1y22 n ALA 19 Cb 0.00 -1.14 -0.02 0.00 0.00 0.00 0.00 19.45 18.29 1y22 n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1y22 n HIS 20 N -0.92 0.00 -0.28 0.00 8.25 -0.35 -4.60 115.22 117.32 1y22 n HIS 20 Ca 0.07 0.00 0.09 0.00 -0.26 0.00 0.00 57.72 57.61 1y22 n HIS 20 Cb 0.03 -0.00 0.23 0.00 1.12 0.00 0.00 29.99 31.37 1y22 n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1y22 h ALA 21 N 3.74 1.08 -0.79 -1.41 0.00 -1.60 0.17 119.26 120.44 1y22 h ALA 21 Ca 0.00 0.21 0.01 0.00 0.00 0.00 0.00 54.91 55.12 1y22 h ALA 21 Cb 0.71 0.30 -0.04 0.00 0.00 0.00 0.00 17.79 18.77 1y22 h ALA 21 CO 0.00 -0.41 0.52 0.78 0.00 0.00 0.00 179.25 180.14 1y22 h GLY 22 N 0.22 1.11 1.54 0.00 0.00 -1.84 0.59 103.07 104.69 1y22 h GLY 22 Ca 0.48 -0.42 -0.14 0.00 0.00 0.00 0.00 47.33 47.25 1y22 h GLY 22 CO -0.61 0.41 -0.48 0.83 0.00 0.00 0.00 176.54 176.69 1y22 h GLU 23 N 1.07 0.50 -0.09 4.80 5.08 -1.35 -0.95 114.58 123.64 1y22 h GLU 23 Ca 0.29 -0.28 -0.17 0.00 -1.00 0.00 0.00 59.36 58.20 1y22 h GLU 23 Cb -0.12 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 1y22 h GLU 23 CO -0.06 0.87 -0.66 1.88 -1.00 0.00 0.00 179.01 180.04 1y22 h TYR 24 N 0.40 0.48 0.75 4.33 -1.99 -0.61 0.70 116.97 121.03 1y22 h TYR 24 Ca 0.02 -0.20 -0.04 0.00 2.00 0.00 0.00 58.73 60.52 1y22 h TYR 24 Cb 0.99 -0.08 0.01 0.00 2.00 0.00 0.00 36.73 39.65 1y22 h TYR 24 CO 0.04 0.92 -0.36 0.78 -0.00 0.00 0.00 178.16 179.54 1y22 h GLY 25 N 1.33 -1.05 0.35 3.88 0.00 0.54 -0.74 103.07 107.39 1y22 h GLY 25 Ca -0.02 0.39 0.11 0.00 0.00 0.00 0.00 47.33 47.81 1y22 h GLY 25 CO 0.11 -0.38 0.31 0.00 0.00 0.00 0.00 176.54 176.58 1y22 h ALA 26 N -0.78 0.96 -0.53 3.60 0.00 -1.14 -2.32 119.26 119.05 1y22 h ALA 26 Ca -0.10 0.08 -0.11 0.00 0.00 0.00 0.00 54.91 54.78 1y22 h ALA 26 Cb 0.77 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.56 1y22 h ALA 26 CO 0.17 -0.13 -0.10 1.49 0.00 0.00 0.00 179.25 180.68 1y22 h GLU 27 N 0.51 0.98 -0.53 0.00 4.81 -0.59 -1.91 114.58 117.85 1y22 h GLU 27 Ca 0.36 -0.35 -0.04 0.00 -0.13 0.00 0.00 59.36 59.19 1y22 h GLU 27 Cb 0.45 -0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.73 1y22 h GLU 27 CO -0.32 1.02 0.15 0.00 -0.73 0.00 0.00 179.01 179.14 1y22 h ALA 28 N 1.00 1.27 -0.08 2.92 0.00 -0.66 -1.20 119.26 122.51 1y22 h ALA 28 Ca 0.14 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 1y22 h ALA 28 Cb 0.65 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 1y22 h ALA 28 CO 0.04 0.52 -0.03 -0.07 0.00 0.00 0.00 179.25 179.71 1y22 h LEU 29 N 0.78 0.17 -1.13 0.00 3.38 -1.25 -0.84 115.31 116.42 1y22 h LEU 29 Ca 0.18 -0.40 0.07 0.00 0.09 0.00 0.00 57.88 57.82 1y22 h LEU 29 Cb 0.25 -0.05 -0.06 0.00 0.09 0.00 0.00 40.66 40.90 1y22 h LEU 29 CO -0.01 0.53 0.59 -0.08 0.09 0.00 0.00 178.44 179.57 1y22 h GLU 30 N -0.19 1.00 -0.17 1.13 4.81 -1.14 0.13 114.58 120.15 1y22 h GLU 30 Ca 0.02 -0.06 -0.15 0.00 -0.13 0.00 0.00 59.36 59.04 1y22 h GLU 30 Cb 0.46 -0.23 -0.01 0.00 0.63 0.00 0.00 28.75 29.61 1y22 h GLU 30 CO 0.01 0.66 -0.51 0.00 -0.73 0.00 0.00 179.01 178.44 1y22 h ARG 31 N 1.03 0.48 -0.44 1.92 3.08 -1.08 -2.74 114.38 116.65 1y22 h ARG 31 Ca 0.40 -0.29 -0.06 0.00 0.07 0.00 0.00 59.98 60.09 1y22 h ARG 31 Cb 0.21 0.03 -0.02 0.00 0.08 0.00 0.00 29.97 30.27 1y22 h ARG 31 CO -0.15 0.88 0.02 1.98 -1.07 0.00 0.00 179.97 181.63 1y22 h MET 32 N 0.38 0.75 -0.70 0.04 4.05 0.41 -1.34 114.93 118.52 1y22 h MET 32 Ca 0.01 -0.23 -0.03 0.00 -0.28 0.00 0.00 59.70 59.18 1y22 h MET 32 Cb 1.03 -0.07 -0.03 0.00 -0.80 0.00 0.00 31.60 31.72 1y22 h MET 32 CO 0.09 0.81 0.33 0.74 0.23 0.00 0.00 176.91 179.12 1y22 h PHE 33 N 0.60 0.99 0.24 1.39 0.04 -0.73 0.15 116.94 119.62 1y22 h PHE 33 Ca 0.13 -0.04 -0.34 0.00 2.80 0.00 0.00 57.97 60.51 1y22 h PHE 33 Cb 0.46 -0.31 0.03 0.00 2.20 0.00 0.00 35.95 38.33 1y22 h PHE 33 CO 0.03 0.72 -1.55 -0.07 -0.60 0.00 0.00 178.31 176.84 1y22 h LEU 34 N 0.99 0.80 0.14 1.54 3.38 -1.44 -3.25 115.31 117.47 1y22 h LEU 34 Ca 0.24 -0.92 -0.29 0.00 0.09 0.00 0.00 57.88 57.00 1y22 h LEU 34 Cb 0.10 -0.26 0.02 0.00 0.09 0.00 0.00 40.66 40.61 1y22 h LEU 34 CO -0.03 1.73 -1.29 0.28 0.09 0.00 0.00 178.44 179.22 1y22 h SER 35 N 0.14 0.59 -2.61 -0.43 0.02 -1.17 -3.39 113.55 106.69 1y22 h SER 35 Ca -0.28 -0.61 -0.60 0.00 -0.84 0.00 0.00 61.79 59.45 1y22 h SER 35 Cb 2.16 -0.19 -0.40 0.00 0.14 0.00 0.00 62.40 64.10 1y22 h SER 35 CO 0.26 1.47 -0.76 0.49 -1.14 0.00 0.00 176.83 177.14 1y22 n PHE 36 N -3.62 1.58 0.30 3.45 3.01 0.52 -4.98 117.46 117.72 1y22 n PHE 36 Ca -0.11 -3.89 0.20 0.00 1.01 0.00 0.00 57.45 54.66 1y22 n PHE 36 Cb 1.03 -0.30 1.06 0.00 -0.01 0.00 0.00 39.48 41.26 1y22 n PHE 36 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1y22 h PRO 37 N 5.15 0.00 0.00 -1.08 0.13 -1.73 -1.07 132.00 133.41 1y22 h PRO 37 Ca 0.19 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.31 1y22 h PRO 37 Cb 0.80 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.93 1y22 h PRO 37 CO 0.60 0.00 -0.03 1.79 -0.23 0.00 0.00 178.00 180.13 1y22 h THR 38 N 0.00 0.11 0.00 1.56 1.35 -1.91 -2.19 112.91 111.83 1y22 h THR 38 Ca 0.00 -0.33 0.00 0.00 -0.55 0.00 0.00 66.41 65.53 1y22 h THR 38 Cb 0.02 1.29 0.00 0.00 -1.73 0.00 0.00 68.15 67.73 1y22 h THR 38 CO 0.00 0.03 0.00 0.71 -0.25 0.00 0.00 175.52 176.01 1y22 h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.51 -2.90 112.91 116.67 1y22 h THR 39 Ca -0.00 -0.44 0.00 0.00 -0.55 0.00 0.00 66.41 65.42 1y22 h THR 39 Cb 0.29 1.36 0.00 0.00 -1.73 0.00 0.00 68.15 68.07 1y22 h THR 39 CO 0.00 0.00 0.00 0.11 -0.25 0.00 0.00 175.52 175.38 1y22 h LYS 40 N 0.00 0.00 -0.03 4.72 1.57 -1.58 -3.06 116.57 118.19 1y22 h LYS 40 Ca 0.00 0.00 0.01 0.00 -1.87 0.00 0.00 60.65 58.79 1y22 h LYS 40 Cb 0.48 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.79 1y22 h LYS 40 CO 0.00 0.00 0.09 1.79 -0.57 0.00 0.00 179.45 180.76 1y22 h THR 41 N 0.00 0.19 -0.01 -0.16 1.35 -1.71 -0.59 112.91 111.98 1y22 h THR 41 Ca 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 1y22 h THR 41 Cb 0.42 0.92 0.00 0.00 -1.73 0.00 0.00 68.15 67.76 1y22 h THR 41 CO 0.00 0.00 -0.10 -1.22 -0.25 0.00 0.00 175.52 173.95 1y22 n TYR 42 N -3.34 0.00 -2.49 4.73 4.01 -1.15 -4.25 117.16 114.66 1y22 n TYR 42 Ca -0.02 0.00 -0.12 0.00 -0.16 0.00 0.00 57.90 57.60 1y22 n TYR 42 Cb 0.17 -0.04 0.03 0.00 -0.31 0.00 0.00 39.34 39.19 1y22 n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1y22 n PHE 43 N 0.00 1.97 0.09 -0.72 3.01 -0.23 -4.88 117.46 116.70 1y22 n PHE 43 Ca 0.16 -2.30 0.17 0.00 1.01 0.00 0.00 57.45 56.49 1y22 n PHE 43 Cb 0.38 -0.27 0.71 0.00 -0.01 0.00 0.00 39.48 40.28 1y22 n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1y22 h PRO 44 N 2.48 0.00 -0.01 -1.08 0.13 -1.74 -0.07 132.00 131.71 1y22 h PRO 44 Ca 0.09 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.22 1y22 h PRO 44 Cb 1.34 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.47 1y22 h PRO 44 CO 0.48 0.00 0.00 -2.39 -0.23 0.00 0.00 178.00 175.86 1y22 n HIS 45 N -4.29 0.01 -4.03 1.56 1.44 -1.26 -4.88 115.22 103.77 1y22 n HIS 45 Ca 0.06 -0.00 -0.22 0.00 -2.01 0.00 0.00 57.72 55.54 1y22 n HIS 45 Cb 0.45 0.00 -0.03 0.00 0.12 0.00 0.00 29.99 30.53 1y22 n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1y22 s PHE 46 N -1.99 3.30 -0.45 -1.40 2.99 -0.04 -5.06 117.98 115.33 1y22 s PHE 46 Ca 0.43 -0.05 -0.19 0.00 0.00 0.00 0.00 56.93 57.13 1y22 s PHE 46 Cb 0.21 -1.51 0.04 0.00 0.00 0.00 0.00 43.02 41.76 1y22 s PHE 46 CO 0.35 0.48 0.54 0.34 -0.00 0.00 0.00 175.22 176.92 1y22 s ASP 47 N -3.83 6.23 -0.04 1.36 2.15 -1.26 -4.92 116.67 116.35 1y22 s ASP 47 Ca 0.33 -0.71 0.11 0.00 0.43 0.00 0.00 52.55 52.72 1y22 s ASP 47 Cb -0.09 -2.26 0.39 0.00 -0.30 0.00 0.00 42.92 40.66 1y22 s ASP 47 CO 0.27 -0.72 1.27 0.18 -0.17 0.00 0.00 175.17 176.00 1y22 n LEU 48 N 5.90 2.65 -4.78 -1.34 4.77 -1.26 -4.45 117.00 118.49 1y22 n LEU 48 Ca -0.06 -1.33 -0.33 0.00 -0.03 0.00 0.00 56.01 54.26 1y22 n LEU 48 Cb 0.47 -0.38 0.03 0.00 -2.33 0.00 0.00 43.42 41.21 1y22 n LEU 48 CO 0.50 0.52 0.74 -0.94 -1.33 0.00 0.00 177.39 176.89 1y22 s SER 49 N -0.83 5.31 0.13 -1.43 1.04 -1.26 -4.93 113.70 111.72 1y22 s SER 49 Ca 0.28 2.01 -0.31 0.00 0.48 0.00 0.00 55.95 58.41 1y22 s SER 49 Cb 0.17 -2.55 -0.11 0.00 0.10 0.00 0.00 66.02 63.63 1y22 s SER 49 CO 0.16 -1.49 1.83 1.57 0.98 0.00 0.00 173.24 176.29 1y22 n HIS 50 N -2.17 2.64 -0.95 5.02 -0.00 -1.26 -1.83 115.22 116.67 1y22 n HIS 50 Ca 0.10 -0.14 0.00 0.00 0.46 0.00 0.00 57.72 58.14 1y22 n HIS 50 Cb 0.52 -2.73 0.00 0.00 -0.12 0.00 0.00 29.99 27.66 1y22 n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1y22 n GLY 51 N 4.22 0.46 3.75 1.57 0.00 -1.26 -5.02 105.19 108.91 1y22 n GLY 51 Ca 0.18 -0.58 -0.41 0.00 0.00 0.00 0.00 46.02 45.21 1y22 n GLY 51 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1y22 s SER 52 N -2.52 6.70 0.49 1.61 1.04 -0.76 -4.89 113.70 115.36 1y22 s SER 52 Ca 0.00 2.64 0.24 0.00 0.48 0.00 0.00 55.95 59.31 1y22 s SER 52 Cb 0.00 -2.63 1.28 0.00 0.10 0.00 0.00 66.02 64.77 1y22 s SER 52 CO 0.00 -0.65 2.02 0.00 0.98 0.00 0.00 173.24 175.59 1y22 h ALA 53 N 4.74 1.34 -0.31 5.32 0.00 -1.90 0.16 119.26 128.62 1y22 h ALA 53 Ca -0.46 -0.15 -0.07 0.00 0.00 0.00 0.00 54.91 54.23 1y22 h ALA 53 Cb 1.22 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.97 1y22 h ALA 53 CO 0.75 0.20 -0.06 1.96 0.00 0.00 0.00 179.25 182.10 1y22 h GLN 54 N 0.00 0.59 -0.36 0.00 4.20 -1.90 -0.00 115.11 117.63 1y22 h GLN 54 Ca -0.00 -0.22 -0.11 0.00 0.06 0.00 0.00 58.65 58.38 1y22 h GLN 54 Cb 0.39 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.12 1y22 h GLN 54 CO 0.02 0.77 -0.22 0.28 -0.67 0.00 0.00 178.83 179.01 1y22 h VAL 55 N 0.36 1.29 -0.01 -0.54 2.07 -1.62 -1.58 116.25 116.22 1y22 h VAL 55 Ca 0.08 -1.36 0.00 0.00 0.82 0.00 0.00 66.70 66.24 1y22 h VAL 55 Cb 0.54 1.38 -0.00 0.00 -1.52 0.00 0.00 31.29 31.69 1y22 h VAL 55 CO 0.03 0.45 -0.01 0.11 0.02 0.00 0.00 177.57 178.17 1y22 h LYS 56 N 0.57 -0.00 -0.41 1.57 1.57 -0.86 0.87 116.57 119.89 1y22 h LYS 56 Ca 0.07 0.00 0.05 0.00 -1.87 0.00 0.00 60.65 58.90 1y22 h LYS 56 Cb 0.78 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 33.05 1y22 h LYS 56 CO 0.06 -0.00 0.16 0.78 -0.57 0.00 0.00 179.45 179.88 1y22 h GLY 57 N -0.00 0.53 1.29 3.86 0.00 -0.97 -0.83 103.07 106.95 1y22 h GLY 57 Ca 0.01 -0.10 -0.06 0.00 0.00 0.00 0.00 47.33 47.18 1y22 h GLY 57 CO -0.02 0.04 0.11 0.84 0.00 0.00 0.00 176.54 177.52 1y22 h HIS 58 N 0.33 0.92 -0.64 5.60 -0.00 -0.99 -1.70 115.15 118.66 1y22 h HIS 58 Ca 0.18 -0.10 0.04 0.00 -0.00 0.00 0.00 60.37 60.50 1y22 h HIS 58 Cb 0.15 -0.26 -0.05 0.00 -0.00 0.00 0.00 27.41 27.25 1y22 h HIS 58 CO -0.14 0.78 0.38 0.78 -0.00 0.00 0.00 177.93 179.73 1y22 h GLY 59 N 1.00 0.93 0.90 5.26 0.00 0.06 0.28 103.07 111.50 1y22 h GLY 59 Ca 0.18 -0.27 -0.00 0.00 0.00 0.00 0.00 47.33 47.24 1y22 h GLY 59 CO 0.00 0.20 0.01 1.70 0.00 0.00 0.00 176.54 178.45 1y22 h LYS 60 N 0.72 0.03 -0.51 4.80 3.64 -0.62 -0.95 116.57 123.68 1y22 h LYS 60 Ca 0.27 -0.00 0.10 0.00 -1.27 0.00 0.00 60.65 59.75 1y22 h LYS 60 Cb 0.11 -0.01 -0.10 0.00 -0.41 0.00 0.00 32.23 31.82 1y22 h LYS 60 CO -0.14 0.12 -0.16 0.87 -2.27 0.00 0.00 179.45 177.86 1y22 h LYS 61 N -0.07 -0.04 -0.26 1.90 1.57 -0.65 0.12 116.57 119.14 1y22 h LYS 61 Ca 0.01 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.77 1y22 h LYS 61 Cb 0.10 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.41 1y22 h LYS 61 CO -0.00 -0.03 0.07 0.28 -0.57 0.00 0.00 179.45 179.20 1y22 h VAL 62 N -0.05 1.21 -0.28 0.50 2.07 -0.77 -2.50 116.25 116.43 1y22 h VAL 62 Ca 0.24 -0.67 0.04 0.00 0.82 0.00 0.00 66.70 67.14 1y22 h VAL 62 Cb 0.42 1.15 -0.04 0.00 -1.52 0.00 0.00 31.29 31.30 1y22 h VAL 62 CO -0.55 0.22 0.03 0.00 0.02 0.00 0.00 177.57 177.29 1y22 h ALA 63 N 0.90 0.27 -0.84 1.67 0.00 -0.55 -1.93 119.26 118.78 1y22 h ALA 63 Ca 0.08 0.07 0.10 0.00 0.00 0.00 0.00 54.91 55.16 1y22 h ALA 63 Cb 0.26 0.10 -0.07 0.00 0.00 0.00 0.00 17.79 18.08 1y22 h ALA 63 CO -0.00 -0.39 0.48 -0.44 0.00 0.00 0.00 179.25 178.90 1y22 h ASP 64 N 0.12 0.68 -0.46 0.00 5.19 -0.67 -1.09 116.42 120.19 1y22 h ASP 64 Ca 0.13 0.05 -0.07 0.00 -0.62 0.00 0.00 57.03 56.52 1y22 h ASP 64 Cb 0.16 -0.08 -0.02 0.00 0.18 0.00 0.00 39.33 39.57 1y22 h ASP 64 CO -0.20 0.38 0.02 0.00 -3.12 0.00 0.00 179.24 176.33 1y22 h ALA 65 N 1.47 1.07 -0.63 3.45 0.00 -0.95 -2.08 119.26 121.58 1y22 h ALA 65 Ca 0.41 -0.26 -0.05 0.00 0.00 0.00 0.00 54.91 55.01 1y22 h ALA 65 Cb 0.38 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 1y22 h ALA 65 CO -0.25 0.59 0.22 -0.07 0.00 0.00 0.00 179.25 179.73 1y22 h LEU 66 N 0.80 0.90 0.05 0.00 3.38 -0.50 -1.50 115.31 118.44 1y22 h LEU 66 Ca 0.16 -0.19 0.02 0.00 0.09 0.00 0.00 57.88 57.96 1y22 h LEU 66 Cb 0.45 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1y22 h LEU 66 CO 0.02 0.85 -0.21 0.74 0.09 0.00 0.00 178.44 179.93 1y22 h THR 67 N 0.90 0.52 -0.36 0.22 2.02 -1.06 0.23 112.91 115.37 1y22 h THR 67 Ca 0.21 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.43 1y22 h THR 67 Cb 0.26 0.52 -0.02 0.00 -1.74 0.00 0.00 68.15 67.17 1y22 h THR 67 CO -0.01 0.00 0.24 -1.13 0.37 0.00 0.00 175.52 174.99 1y22 h ASN 68 N -0.36 0.28 0.13 4.18 -1.24 -1.25 0.47 115.58 117.79 1y22 h ASN 68 Ca 0.05 -0.00 -0.26 0.00 0.71 0.00 0.00 56.30 56.80 1y22 h ASN 68 Cb 0.41 -0.06 0.02 0.00 0.73 0.00 0.00 38.32 39.42 1y22 h ASN 68 CO -0.16 0.19 -1.02 0.00 -1.29 0.00 0.00 177.43 175.14 1y22 h ALA 69 N 1.80 0.20 -0.47 1.57 0.00 -0.15 -2.40 119.26 119.81 1y22 h ALA 69 Ca 0.15 -0.71 -0.05 0.00 0.00 0.00 0.00 54.91 54.30 1y22 h ALA 69 Cb 0.21 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1y22 h ALA 69 CO -0.03 0.74 0.09 0.28 0.00 0.00 0.00 179.25 180.32 1y22 h VAL 70 N 0.33 1.24 -0.95 0.00 2.07 0.55 0.24 116.25 119.74 1y22 h VAL 70 Ca -0.12 -0.89 0.07 0.00 0.82 0.00 0.00 66.70 66.58 1y22 h VAL 70 Cb 1.67 0.91 -0.06 0.00 -1.52 0.00 0.00 31.29 32.29 1y22 h VAL 70 CO 0.19 0.31 0.62 0.00 0.02 0.00 0.00 177.57 178.71 1y22 h ALA 71 N 0.96 1.47 -0.81 1.67 0.00 -0.99 -2.39 119.26 119.18 1y22 h ALA 71 Ca 0.14 -0.02 -0.57 0.00 0.00 0.00 0.00 54.91 54.46 1y22 h ALA 71 Cb 0.37 -0.28 -0.36 0.00 0.00 0.00 0.00 17.79 17.52 1y22 h ALA 71 CO 0.01 0.38 -0.19 0.72 0.00 0.00 0.00 179.25 180.16 1y22 n HIS 72 N -4.50 2.80 -0.02 0.00 8.25 -0.91 -4.76 115.22 116.09 1y22 n HIS 72 Ca 0.15 -2.46 0.23 0.00 -0.26 0.00 0.00 57.72 55.38 1y22 n HIS 72 Cb 0.20 -0.73 0.72 0.00 1.12 0.00 0.00 29.99 31.31 1y22 n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1y22 h VAL 73 N 1.70 0.52 0.00 1.59 3.04 -0.41 0.21 116.25 122.90 1y22 h VAL 73 Ca 0.44 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 66.13 1y22 h VAL 73 Cb 1.30 0.63 0.00 0.00 -2.01 0.00 0.00 31.29 31.22 1y22 h VAL 73 CO 1.02 0.00 -0.25 0.44 -1.01 0.00 0.00 177.57 177.77 1y22 h ASP 74 N 0.00 0.00 -0.78 3.17 3.32 -1.85 -3.38 116.42 116.89 1y22 h ASP 74 Ca 0.28 -0.01 -0.31 0.00 0.02 0.00 0.00 57.03 57.01 1y22 h ASP 74 Cb 1.27 0.00 -0.40 0.00 0.22 0.00 0.00 39.33 40.42 1y22 h ASP 74 CO -0.00 0.01 -1.17 -0.67 -1.72 0.00 0.00 179.24 175.68 1y22 n ASP 75 N -2.87 1.49 -0.10 6.45 2.03 0.66 -4.98 116.55 119.22 1y22 n ASP 75 Ca 0.03 -2.45 -0.05 0.00 0.52 0.00 0.00 54.79 52.84 1y22 n ASP 75 Cb 0.52 -0.51 0.01 0.00 -0.72 0.00 0.00 41.12 40.42 1y22 n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1y22 h MET 76 N 2.85 0.05 -0.98 -0.67 2.86 -1.53 0.72 114.93 118.23 1y22 h MET 76 Ca -0.11 -0.00 0.20 0.00 -2.06 0.00 0.00 59.70 57.73 1y22 h MET 76 Cb 1.21 -0.01 -0.09 0.00 0.06 0.00 0.00 31.60 32.77 1y22 h MET 76 CO 0.38 0.03 0.62 -1.35 1.06 0.00 0.00 176.91 177.65 1y22 h PRO 77 N 0.05 0.61 0.15 -0.22 0.11 -1.93 0.33 132.00 131.09 1y22 h PRO 77 Ca 0.17 -0.04 -0.26 0.00 0.11 0.00 0.00 66.00 65.99 1y22 h PRO 77 Cb 0.26 -0.14 0.01 0.00 0.11 0.00 0.00 31.00 31.24 1y22 h PRO 77 CO -0.33 0.40 -1.23 -0.91 -0.21 0.00 0.00 178.00 175.72 1y22 h ASN 78 N 0.63 0.48 0.25 -2.05 4.21 -1.79 -2.82 115.58 114.49 1y22 h ASN 78 Ca 0.55 -0.90 -0.02 0.00 1.21 0.00 0.00 56.30 57.14 1y22 h ASN 78 Cb 1.05 -0.16 -0.00 0.00 -1.12 0.00 0.00 38.32 38.09 1y22 h ASN 78 CO -0.32 1.56 -0.08 0.00 -1.29 0.00 0.00 177.43 177.30 1y22 h ALA 79 N 0.03 1.36 -0.33 -0.83 0.00 0.37 -3.00 119.26 116.86 1y22 h ALA 79 Ca -0.24 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.59 1y22 h ALA 79 Cb 1.79 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.57 1y22 h ALA 79 CO 0.13 0.10 0.00 1.28 0.00 0.00 0.00 179.25 180.76 1y22 n LEU 80 N -3.71 3.42 -0.31 0.00 4.77 0.11 -4.79 117.00 116.49 1y22 n LEU 80 Ca -0.02 -2.42 -0.12 0.00 -0.03 0.00 0.00 56.01 53.42 1y22 n LEU 80 Cb 0.19 -0.37 -0.09 0.00 -2.33 0.00 0.00 43.42 40.81 1y22 n LEU 80 CO 0.29 0.71 0.49 0.77 -1.33 0.00 0.00 177.39 178.33 1y22 h SER 81 N 2.07 -2.01 -0.68 -1.43 4.64 -1.35 0.14 113.55 114.94 1y22 h SER 81 Ca 0.00 0.29 0.11 0.00 -0.47 0.00 0.00 61.79 61.72 1y22 h SER 81 Cb 1.05 0.87 -0.08 0.00 -0.31 0.00 0.00 62.40 63.94 1y22 h SER 81 CO 0.10 -0.30 0.28 0.00 -0.87 0.00 0.00 176.83 176.04 1y22 h ALA 82 N 0.33 0.91 -0.31 5.18 0.00 -1.86 -0.60 119.26 122.91 1y22 h ALA 82 Ca 0.13 0.09 -0.12 0.00 0.00 0.00 0.00 54.91 55.01 1y22 h ALA 82 Cb 0.49 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1y22 h ALA 82 CO -0.80 -0.16 -0.29 -0.07 0.00 0.00 0.00 179.25 177.92 1y22 h LEU 83 N 0.46 0.66 -0.62 0.00 4.07 -1.64 -0.65 115.31 117.59 1y22 h LEU 83 Ca 0.35 -0.26 -0.06 0.00 0.08 0.00 0.00 57.88 57.99 1y22 h LEU 83 Cb 0.45 -0.18 -0.03 0.00 1.08 0.00 0.00 40.66 41.98 1y22 h LEU 83 CO -0.33 0.92 0.14 0.28 -1.08 0.00 0.00 178.44 178.38 1y22 h SER 84 N 0.55 0.94 0.65 -0.43 0.02 -0.13 -2.10 113.55 113.06 1y22 h SER 84 Ca 0.07 -0.24 -0.03 0.00 -0.84 0.00 0.00 61.79 60.75 1y22 h SER 84 Cb 0.78 -0.25 0.01 0.00 0.14 0.00 0.00 62.40 63.08 1y22 h SER 84 CO 0.06 0.94 -0.31 0.44 -1.14 0.00 0.00 176.83 176.82 1y22 h ASP 85 N 0.91 -0.74 -0.66 3.07 3.32 -0.98 -0.56 116.42 120.78 1y22 h ASP 85 Ca 0.19 0.03 0.12 0.00 0.02 0.00 0.00 57.03 57.39 1y22 h ASP 85 Cb 0.37 0.19 -0.13 0.00 0.22 0.00 0.00 39.33 39.98 1y22 h ASP 85 CO 0.00 -0.51 -0.27 0.25 -1.72 0.00 0.00 179.24 176.99 1y22 h LEU 86 N -0.90 -0.96 -0.30 1.55 5.85 -1.08 0.28 115.31 119.74 1y22 h LEU 86 Ca -0.09 0.23 -0.02 0.00 0.84 0.00 0.00 57.88 58.83 1y22 h LEU 86 Cb 0.67 0.53 -0.01 0.00 0.37 0.00 0.00 40.66 42.21 1y22 h LEU 86 CO 0.15 -0.28 0.09 0.45 -0.34 0.00 0.00 178.44 178.51 1y22 h HIS 87 N -0.09 0.48 -0.30 1.25 3.86 -1.42 -0.43 115.15 118.50 1y22 h HIS 87 Ca 0.28 -0.05 -0.14 0.00 -1.16 0.00 0.00 60.37 59.30 1y22 h HIS 87 Cb 0.54 -0.14 -0.01 0.00 1.06 0.00 0.00 27.41 28.86 1y22 h HIS 87 CO -0.62 0.50 -0.38 0.00 0.86 0.00 0.00 177.93 178.29 1y22 h ALA 88 N 0.92 0.76 0.00 2.45 0.00 0.20 0.29 119.26 123.88 1y22 h ALA 88 Ca 0.10 -0.44 0.00 0.00 0.00 0.00 0.00 54.91 54.57 1y22 h ALA 88 Cb 0.25 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1y22 h ALA 88 CO -0.00 0.66 -1.35 0.72 0.00 0.00 0.00 179.25 179.27 1y22 n HIS 89 N -4.04 0.00 0.00 0.00 8.25 0.85 -4.58 115.22 115.70 1y22 n HIS 89 Ca -0.02 0.00 -0.00 0.00 -0.26 0.00 0.00 57.72 57.44 1y22 n HIS 89 Cb 0.52 -0.23 -0.00 0.00 1.12 0.00 0.00 29.99 31.40 1y22 n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1y22 n LYS 90 N -1.79 0.01 -0.12 -0.41 4.81 -0.27 -4.88 118.16 115.51 1y22 n LYS 90 Ca -0.01 0.00 -0.10 0.00 -0.87 0.00 0.00 58.31 57.34 1y22 n LYS 90 Cb 0.33 -0.17 -0.02 0.00 0.02 0.00 0.00 35.03 35.19 1y22 n LYS 90 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1y22 h LEU 91 N -0.02 0.53 -1.71 3.14 3.38 -1.39 -3.47 115.31 115.76 1y22 h LEU 91 Ca 0.00 -0.21 -0.49 0.00 0.09 0.00 0.00 57.88 57.27 1y22 h LEU 91 Cb 0.02 -0.14 -0.06 0.00 0.09 0.00 0.00 40.66 40.57 1y22 h LEU 91 CO 0.00 0.60 -0.86 0.54 0.09 0.00 0.00 178.44 178.81 1y22 n ARG 92 N -4.63 -3.67 -2.18 1.13 1.74 0.10 -4.92 116.66 104.24 1y22 n ARG 92 Ca -0.01 0.44 -0.41 0.00 -0.77 0.00 0.00 57.85 57.10 1y22 n ARG 92 Cb 0.18 -4.77 -0.03 0.00 -1.02 0.00 0.00 32.46 26.82 1y22 n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1y22 s VAL 93 N -3.78 3.05 0.26 1.55 1.01 -1.26 -4.96 120.40 116.28 1y22 s VAL 93 Ca 0.16 0.90 -0.30 0.00 0.00 0.00 0.00 61.98 62.74 1y22 s VAL 93 Cb -0.08 -3.57 -0.10 0.00 0.00 0.00 0.00 36.38 32.62 1y22 s VAL 93 CO 0.88 0.15 1.42 -0.62 0.00 0.00 0.00 175.10 176.92 1y22 s ASP 94 N 0.20 6.68 0.55 3.32 2.15 -1.26 -4.88 116.67 123.42 1y22 s ASP 94 Ca 0.56 2.66 0.34 0.00 0.43 0.00 0.00 52.55 56.54 1y22 s ASP 94 Cb -0.38 -2.63 1.51 0.00 -0.30 0.00 0.00 42.92 41.12 1y22 s ASP 94 CO 0.41 -0.67 1.82 -0.65 -0.17 0.00 0.00 175.17 175.91 1y22 h PRO 95 N 4.81 0.00 -0.14 4.34 0.11 -2.00 -1.77 132.00 137.35 1y22 h PRO 95 Ca -0.46 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.63 1y22 h PRO 95 Cb 1.22 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.32 1y22 h PRO 95 CO 0.76 0.00 0.02 0.28 -0.21 0.00 0.00 178.00 178.85 1y22 h VAL 96 N 0.00 1.08 0.00 3.15 2.07 -2.03 -2.65 116.25 117.87 1y22 h VAL 96 Ca 0.49 -0.29 -0.03 0.00 0.82 0.00 0.00 66.70 67.69 1y22 h VAL 96 Cb 2.02 0.95 -0.00 0.00 -1.52 0.00 0.00 31.29 32.74 1y22 h VAL 96 CO -0.01 0.10 -0.14 0.78 0.02 0.00 0.00 177.57 178.32 1y22 h ASN 97 N 0.20 0.00 -0.34 0.57 4.21 -1.69 -2.95 115.58 115.58 1y22 h ASN 97 Ca 0.05 0.00 -0.08 0.00 1.21 0.00 0.00 56.30 57.48 1y22 h ASN 97 Cb 0.10 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.28 1y22 h ASN 97 CO -0.00 0.14 -0.05 -0.26 -1.29 0.00 0.00 177.43 175.97 1y22 h PHE 98 N 0.00 0.79 -0.29 1.19 0.04 -1.65 -2.43 116.94 114.59 1y22 h PHE 98 Ca -0.00 -0.12 -0.04 0.00 2.80 0.00 0.00 57.97 60.61 1y22 h PHE 98 Cb 0.43 -0.21 -0.02 0.00 2.20 0.00 0.00 35.95 38.35 1y22 h PHE 98 CO 0.00 0.77 0.02 0.87 -0.60 0.00 0.00 178.31 179.37 1y22 h LYS 99 N 0.68 0.43 -0.09 1.51 1.57 -1.69 -1.16 116.57 117.83 1y22 h LYS 99 Ca 0.13 -0.07 -0.12 0.00 -1.87 0.00 0.00 60.65 58.71 1y22 h LYS 99 Cb 0.50 -0.07 0.01 0.00 0.08 0.00 0.00 32.23 32.74 1y22 h LYS 99 CO 0.03 0.44 -0.41 -0.07 -0.57 0.00 0.00 179.45 178.86 1y22 h LEU 100 N 0.42 0.52 -0.57 2.94 3.38 -1.54 -2.43 115.31 118.03 1y22 h LEU 100 Ca 0.10 -0.64 -0.13 0.00 0.09 0.00 0.00 57.88 57.30 1y22 h LEU 100 Cb 0.24 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 1y22 h LEU 100 CO 0.00 1.07 -0.23 0.25 0.09 0.00 0.00 178.44 179.63 1y22 h LEU 101 N -0.01 0.92 -0.24 1.67 6.46 -1.33 -2.64 115.31 120.15 1y22 h LEU 101 Ca -0.03 -0.35 0.02 0.00 -0.12 0.00 0.00 57.88 57.40 1y22 h LEU 101 Cb 1.06 -0.25 -0.02 0.00 -0.73 0.00 0.00 40.66 40.71 1y22 h LEU 101 CO 0.09 1.11 0.11 0.28 -0.62 0.00 0.00 178.44 179.41 1y22 h SER 102 N 0.78 0.16 -0.19 1.25 0.02 -1.21 -1.78 113.55 112.57 1y22 h SER 102 Ca 0.10 0.01 0.02 0.00 -0.84 0.00 0.00 61.79 61.09 1y22 h SER 102 Cb 0.78 -0.02 -0.02 0.00 0.14 0.00 0.00 62.40 63.29 1y22 h SER 102 CO 0.07 0.12 0.04 -0.74 -1.14 0.00 0.00 176.83 175.18 1y22 h HIS 103 N 0.24 0.07 0.00 3.45 -0.00 -1.42 -1.70 115.15 115.79 1y22 h HIS 103 Ca 0.10 0.01 -0.01 0.00 -0.00 0.00 0.00 60.37 60.47 1y22 h HIS 103 Cb 0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 27.41 27.44 1y22 h HIS 103 CO -0.10 0.03 -0.03 0.00 -0.00 0.00 0.00 177.93 177.83 1y22 h LEU 105 N 0.00 0.75 0.49 0.00 5.85 -0.45 -2.40 115.31 119.54 1y22 h LEU 105 Ca -0.00 -0.71 -0.02 0.00 0.84 0.00 0.00 57.88 57.98 1y22 h LEU 105 Cb 0.24 -0.24 0.00 0.00 0.37 0.00 0.00 40.66 41.03 1y22 h LEU 105 CO 0.00 1.53 -0.24 -0.07 -0.34 0.00 0.00 178.44 179.33 1y22 h LEU 106 N 0.22 -0.56 -0.75 2.25 3.38 -0.80 -1.32 115.31 117.73 1y22 h LEU 106 Ca -0.17 -0.06 0.17 0.00 0.09 0.00 0.00 57.88 57.91 1y22 h LEU 106 Cb 1.92 0.14 -0.12 0.00 0.09 0.00 0.00 40.66 42.69 1y22 h LEU 106 CO 0.23 -0.26 0.10 0.58 0.09 0.00 0.00 178.44 179.18 1y22 h VAL 107 N -0.87 0.41 -0.57 1.22 2.07 -1.44 0.34 116.25 117.42 1y22 h VAL 107 Ca -0.07 -0.06 -0.06 0.00 0.82 0.00 0.00 66.70 67.33 1y22 h VAL 107 Cb 0.59 0.22 -0.02 0.00 -1.52 0.00 0.00 31.29 30.55 1y22 h VAL 107 CO 0.11 0.03 0.13 0.74 0.02 0.00 0.00 177.57 178.60 1y22 h THR 108 N 0.18 1.25 -0.24 2.57 2.02 -1.33 -2.17 112.91 115.19 1y22 h THR 108 Ca 0.43 -0.91 -0.05 0.00 0.77 0.00 0.00 66.41 66.65 1y22 h THR 108 Cb 0.76 0.74 -0.01 0.00 -1.74 0.00 0.00 68.15 67.90 1y22 h THR 108 CO -0.60 0.34 -0.05 -0.07 0.37 0.00 0.00 175.52 175.51 1y22 h LEU 109 N 0.83 0.46 -0.54 2.58 3.38 0.43 -2.82 115.31 119.62 1y22 h LEU 109 Ca 0.18 -0.36 0.11 0.00 0.09 0.00 0.00 57.88 57.89 1y22 h LEU 109 Cb 0.36 -0.12 -0.09 0.00 0.09 0.00 0.00 40.66 40.90 1y22 h LEU 109 CO 0.00 0.71 0.04 0.00 0.09 0.00 0.00 178.44 179.28 1y22 h ALA 110 N 0.76 0.56 0.00 1.53 0.00 -0.36 0.49 119.26 122.25 1y22 h ALA 110 Ca 0.06 0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1y22 h ALA 110 Cb 0.51 0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.54 1y22 h ALA 110 CO 0.02 -0.36 0.00 0.00 0.00 0.00 0.00 179.25 178.91 1y22 h ALA 111 N 1.47 1.00 0.00 0.00 0.00 -1.38 -3.27 119.26 117.08 1y22 h ALA 111 Ca 0.28 0.00 -0.07 0.00 0.00 0.00 0.00 54.91 55.12 1y22 h ALA 111 Cb 0.43 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1y22 h ALA 111 CO -0.43 0.00 -1.40 0.72 0.00 0.00 0.00 179.25 178.14 1y22 n HIS 112 N -2.47 0.00 -2.90 0.00 -0.00 -0.23 -4.81 115.22 104.81 1y22 n HIS 112 Ca 0.02 0.00 -0.24 0.00 -0.00 0.00 0.00 57.72 57.50 1y22 n HIS 112 Cb 0.27 -0.26 -0.03 0.00 -0.00 0.00 0.00 29.99 29.97 1y22 n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1y22 n LEU 113 N -2.03 3.65 -0.03 2.41 4.77 0.16 -4.97 117.00 120.96 1y22 n LEU 113 Ca -0.07 -5.38 -0.15 0.00 -0.03 0.00 0.00 56.01 50.39 1y22 n LEU 113 Cb 0.49 -0.24 -0.10 0.00 -2.33 0.00 0.00 43.42 41.24 1y22 n LEU 113 CO 0.15 2.29 0.51 1.55 -1.33 0.00 0.00 177.39 180.55 1y22 h PRO 114 N 2.92 -0.53 -1.00 3.23 0.13 -1.79 0.18 132.00 135.14 1y22 h PRO 114 Ca 0.14 0.04 0.13 0.00 -0.87 0.00 0.00 66.00 65.43 1y22 h PRO 114 Cb 0.69 0.12 -0.09 0.00 0.13 0.00 0.00 31.00 31.86 1y22 h PRO 114 CO 0.75 -0.35 0.63 0.00 -0.23 0.00 0.00 178.00 178.79 1y22 h ALA 115 N -0.22 1.52 0.00 -0.56 0.00 -1.93 -2.48 119.26 115.59 1y22 h ALA 115 Ca 0.04 0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 1y22 h ALA 115 Cb 0.67 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 1y22 h ALA 115 CO -0.46 0.20 -0.28 0.93 0.00 0.00 0.00 179.25 179.64 1y22 h GLU 116 N 0.97 0.00 -2.48 0.00 3.07 -1.79 -3.38 114.58 110.96 1y22 h GLU 116 Ca 0.50 0.00 -0.50 0.00 -0.50 0.00 0.00 59.36 58.86 1y22 h GLU 116 Cb 0.53 0.00 -0.06 0.00 -0.84 0.00 0.00 28.75 28.38 1y22 h GLU 116 CO -0.28 0.12 1.77 0.34 -1.40 0.00 0.00 179.01 179.57 1y22 n PHE 117 N -3.07 1.54 -1.43 4.33 7.35 0.57 -4.76 117.46 121.99 1y22 n PHE 117 Ca 0.03 -2.37 -0.30 0.00 -0.76 0.00 0.00 57.45 54.04 1y22 n PHE 117 Cb 0.59 -1.95 0.09 0.00 0.35 0.00 0.00 39.48 38.56 1y22 n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1y22 s THR 118 N 0.66 3.21 0.27 -2.13 -4.23 -1.26 -4.75 115.64 107.42 1y22 s THR 118 Ca 0.65 0.39 -0.00 0.00 -1.18 0.00 0.00 61.69 61.55 1y22 s THR 118 Cb 0.25 -3.03 0.26 0.00 1.34 0.00 0.00 72.50 71.32 1y22 s THR 118 CO -0.07 -0.51 1.81 -0.65 -0.54 0.00 0.00 174.62 174.66 1y22 h PRO 119 N -1.13 0.84 -0.10 3.99 0.11 -1.98 0.15 132.00 133.88 1y22 h PRO 119 Ca -0.46 -0.05 -0.16 0.00 0.11 0.00 0.00 66.00 65.44 1y22 h PRO 119 Cb 1.25 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.17 1y22 h PRO 119 CO 0.56 0.56 -0.63 0.00 -0.21 0.00 0.00 178.00 178.28 1y22 h ALA 120 N 1.52 0.74 -0.10 -0.75 0.00 -1.96 -2.40 119.26 116.32 1y22 h ALA 120 Ca 0.47 -0.55 -0.18 0.00 0.00 0.00 0.00 54.91 54.65 1y22 h ALA 120 Cb 0.50 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1y22 h ALA 120 CO -0.28 0.73 -0.69 0.28 0.00 0.00 0.00 179.25 179.29 1y22 h VAL 121 N 0.26 1.37 -0.29 0.00 2.07 -1.51 -2.73 116.25 115.42 1y22 h VAL 121 Ca -0.01 -2.06 -0.00 0.00 0.82 0.00 0.00 66.70 65.45 1y22 h VAL 121 Cb 1.16 2.04 -0.01 0.00 -1.52 0.00 0.00 31.29 32.95 1y22 h VAL 121 CO 0.10 0.62 0.18 -0.74 0.02 0.00 0.00 177.57 177.76 1y22 h HIS 122 N 0.30 0.38 -0.48 1.57 6.17 -0.70 -1.56 115.15 120.82 1y22 h HIS 122 Ca -0.02 0.00 0.01 0.00 0.71 0.00 0.00 60.37 61.07 1y22 h HIS 122 Cb 1.25 -0.13 -0.03 0.00 2.52 0.00 0.00 27.41 31.03 1y22 h HIS 122 CO 0.04 0.27 0.31 0.00 0.71 0.00 0.00 177.93 179.27 1y22 h ALA 123 N 1.07 0.61 -0.03 5.26 0.00 -1.40 -2.48 119.26 122.29 1y22 h ALA 123 Ca 0.10 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.98 1y22 h ALA 123 Cb 0.00 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.61 1y22 h ALA 123 CO -0.02 0.04 0.01 0.77 0.00 0.00 0.00 179.25 180.05 1y22 h SER 124 N 0.63 0.05 -0.94 0.00 0.02 -1.29 -2.50 113.55 109.52 1y22 h SER 124 Ca 0.18 -0.22 0.02 0.00 -0.84 0.00 0.00 61.79 60.93 1y22 h SER 124 Cb -0.05 -0.01 -0.05 0.00 0.14 0.00 0.00 62.40 62.42 1y22 h SER 124 CO -0.05 0.26 0.62 -0.07 -1.14 0.00 0.00 176.83 176.45 1y22 h LEU 125 N -0.17 1.05 -0.07 5.07 3.38 -1.28 -1.69 115.31 121.60 1y22 h LEU 125 Ca 0.01 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 1y22 h LEU 125 Cb 0.23 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 40.72 1y22 h LEU 125 CO -0.00 0.74 0.04 -0.78 0.09 0.00 0.00 178.44 178.53 1y22 h ASP 126 N 1.23 0.09 -0.88 -0.43 3.58 -1.40 0.54 116.42 119.16 1y22 h ASP 126 Ca 0.36 -0.06 0.03 0.00 0.42 0.00 0.00 57.03 57.79 1y22 h ASP 126 Cb -0.06 -0.02 -0.05 0.00 1.72 0.00 0.00 39.33 40.91 1y22 h ASP 126 CO -0.10 0.12 0.57 0.11 -2.88 0.00 0.00 179.24 177.06 1y22 h LYS 127 N 0.05 1.07 0.09 0.28 1.57 -1.17 0.50 116.57 118.96 1y22 h LYS 127 Ca 0.03 -0.06 -0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1y22 h LYS 127 Cb 0.05 -0.24 0.00 0.00 0.08 0.00 0.00 32.23 32.12 1y22 h LYS 127 CO -0.00 0.70 -0.04 0.35 -0.57 0.00 0.00 179.45 179.89 1y22 h PHE 128 N 1.10 -0.12 -0.41 -1.35 3.57 -1.03 0.85 116.94 119.56 1y22 h PHE 128 Ca 0.35 -0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.78 1y22 h PHE 128 Cb 0.01 0.04 -0.02 0.00 2.79 0.00 0.00 35.95 38.77 1y22 h PHE 128 CO -0.02 0.06 -0.03 -0.07 -2.23 0.00 0.00 178.31 176.03 1y22 h LEU 129 N -0.28 0.64 -0.03 0.59 3.38 -0.62 -0.44 115.31 118.55 1y22 h LEU 129 Ca -0.01 -0.15 0.00 0.00 0.09 0.00 0.00 57.88 57.81 1y22 h LEU 129 Cb 0.23 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 40.81 1y22 h LEU 129 CO 0.02 0.73 0.01 0.00 0.09 0.00 0.00 178.44 179.29 1y22 h ALA 130 N 1.34 0.04 -0.63 1.53 0.00 -0.49 0.57 119.26 121.63 1y22 h ALA 130 Ca 0.12 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 55.00 1y22 h ALA 130 Cb 0.43 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 1y22 h ALA 130 CO 0.02 -0.47 0.23 0.77 0.00 0.00 0.00 179.25 179.80 1y22 h SER 131 N 0.03 0.85 -0.72 0.00 0.02 -0.29 -0.54 113.55 112.90 1y22 h SER 131 Ca 0.01 -0.12 -0.06 0.00 -0.84 0.00 0.00 61.79 60.79 1y22 h SER 131 Cb 0.00 -0.22 -0.03 0.00 0.14 0.00 0.00 62.40 62.29 1y22 h SER 131 CO -0.01 0.77 0.23 0.58 -1.14 0.00 0.00 176.83 177.26 1y22 h VAL 132 N 0.90 1.26 -0.57 2.27 2.07 -0.75 -0.87 116.25 120.57 1y22 h VAL 132 Ca 0.21 -0.89 -0.11 0.00 0.82 0.00 0.00 66.70 66.73 1y22 h VAL 132 Cb 0.20 0.45 -0.02 0.00 -1.52 0.00 0.00 31.29 30.40 1y22 h VAL 132 CO -0.02 0.35 -0.08 0.28 0.02 0.00 0.00 177.57 178.12 1y22 h SER 133 N 1.08 1.05 -0.25 0.57 0.02 0.13 -1.43 113.55 114.72 1y22 h SER 133 Ca 0.24 -0.34 -0.02 0.00 -0.84 0.00 0.00 61.79 60.83 1y22 h SER 133 Cb 0.29 -0.29 -0.01 0.00 0.14 0.00 0.00 62.40 62.53 1y22 h SER 133 CO -0.01 1.15 0.08 0.74 -1.14 0.00 0.00 176.83 177.65 1y22 h THR 134 N 0.94 1.19 -0.38 -2.27 2.02 -0.95 -2.33 112.91 111.13 1y22 h THR 134 Ca 0.15 -0.59 -0.01 0.00 0.77 0.00 0.00 66.41 66.73 1y22 h THR 134 Cb 0.65 1.11 -0.02 0.00 -1.74 0.00 0.00 68.15 68.16 1y22 h THR 134 CO 0.05 0.19 0.21 0.58 0.37 0.00 0.00 175.52 176.92 1y22 h VAL 135 N 0.24 1.14 0.00 3.16 2.07 -0.95 -1.80 116.25 120.11 1y22 h VAL 135 Ca 0.08 -0.35 0.00 0.00 0.82 0.00 0.00 66.70 67.25 1y22 h VAL 135 Cb 0.22 0.69 0.00 0.00 -1.52 0.00 0.00 31.29 30.68 1y22 h VAL 135 CO -0.00 0.14 0.00 -0.07 0.02 0.00 0.00 177.57 177.66 1y22 h LEU 136 N 0.48 0.00 -2.92 2.57 3.38 -1.14 -3.04 115.31 114.65 1y22 h LEU 136 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1y22 h LEU 136 Cb 0.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.79 1y22 h LEU 136 CO -0.02 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.86 1y22 n THR 137 N -3.06 1.02 0.21 0.22 -2.24 -0.89 -4.46 114.28 105.08 1y22 n THR 137 Ca 0.00 -1.02 0.07 0.00 -2.27 0.00 0.00 64.05 60.84 1y22 n THR 137 Cb 0.28 0.49 0.43 0.00 -2.10 0.00 0.00 70.33 69.42 1y22 n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1y22 h SER 138 N 1.52 0.00 -0.53 3.42 4.64 -1.21 -3.19 113.55 118.20 1y22 h SER 138 Ca 0.00 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.25 1y22 h SER 138 Cb 0.69 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 62.73 1y22 h SER 138 CO 0.00 0.31 0.07 0.29 -0.87 0.00 0.00 176.83 176.63 1y22 n LYS 139 N -3.60 3.95 -0.07 4.77 5.02 -1.26 -4.62 118.16 122.35 1y22 n LYS 139 Ca -0.01 -3.07 -0.03 0.00 -2.02 0.00 0.00 58.31 53.18 1y22 n LYS 139 Cb 0.44 -2.13 0.21 0.00 -0.02 0.00 0.00 35.03 33.52 1y22 n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1y22 h TYR 140 N 2.94 0.73 0.00 2.13 0.99 -1.87 -3.46 116.97 118.43 1y22 h TYR 140 Ca 0.08 -0.09 0.00 0.00 2.00 0.00 0.00 58.73 60.72 1y22 h TYR 140 Cb 1.94 -0.20 0.00 0.00 1.00 0.00 0.00 36.73 39.46 1y22 h TYR 140 CO 1.00 0.69 0.00 2.89 -0.00 0.00 0.00 178.16 182.74