#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xxt n HIS 2 N 0.00 2.83 -3.41 3.52 -0.00 -1.26 -4.90 115.22 112.00 1xxt n HIS 2 Ca 0.00 -3.35 -0.38 0.00 -0.00 0.00 0.00 57.72 54.00 1xxt n HIS 2 Cb 0.00 -0.27 -0.06 0.00 -0.00 0.00 0.00 29.99 29.66 1xxt n HIS 2 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1xxt s LEU 3 N -3.34 4.37 0.33 0.27 1.43 -1.26 -5.06 118.68 115.43 1xxt s LEU 3 Ca 0.44 0.88 -0.27 0.00 -1.03 0.00 0.00 54.13 54.14 1xxt s LEU 3 Cb 0.38 -2.64 -0.09 0.00 0.03 0.00 0.00 46.19 43.87 1xxt s LEU 3 CO -0.12 0.16 1.05 -0.89 0.23 0.00 0.00 176.35 176.77 1xxt s THR 4 N -0.19 3.72 0.34 5.49 2.01 -1.26 -4.79 115.64 120.96 1xxt s THR 4 Ca 0.24 1.51 0.13 0.00 0.31 0.00 0.00 61.69 63.88 1xxt s THR 4 Cb -0.16 -3.87 0.33 0.00 0.01 0.00 0.00 72.50 68.81 1xxt s THR 4 CO 0.11 0.19 1.64 1.55 -0.69 0.00 0.00 174.62 177.43 1xxt h PRO 5 N 3.19 0.22 -0.54 4.92 0.13 -1.98 1.10 132.00 139.05 1xxt h PRO 5 Ca -0.47 -0.01 -0.09 0.00 -0.87 0.00 0.00 66.00 64.55 1xxt h PRO 5 Cb 1.21 -0.05 -0.02 0.00 0.13 0.00 0.00 31.00 32.27 1xxt h PRO 5 CO 0.65 0.15 -0.03 0.93 -0.23 0.00 0.00 178.00 179.47 1xxt h GLU 6 N 0.23 0.98 0.00 0.86 3.07 -2.00 -1.18 114.58 116.54 1xxt h GLU 6 Ca 0.72 -0.33 -0.10 0.00 -0.50 0.00 0.00 59.36 59.15 1xxt h GLU 6 Cb 1.67 -0.08 -0.01 0.00 -0.84 0.00 0.00 28.75 29.48 1xxt h GLU 6 CO -0.66 1.00 -0.50 0.93 -1.40 0.00 0.00 179.01 178.38 1xxt h GLU 7 N 0.85 0.00 -0.27 2.33 5.08 0.50 -2.47 114.58 120.60 1xxt h GLU 7 Ca 0.15 0.00 -0.17 0.00 -1.00 0.00 0.00 59.36 58.34 1xxt h GLU 7 Cb 0.57 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.82 1xxt h GLU 7 CO 0.03 0.50 -0.51 0.87 -1.00 0.00 0.00 179.01 178.90 1xxt h LYS 8 N 0.00 0.83 -0.47 2.33 1.57 0.68 -2.82 116.57 118.68 1xxt h LYS 8 Ca -0.00 -0.53 -0.09 0.00 -1.87 0.00 0.00 60.65 58.16 1xxt h LYS 8 Cb 0.94 0.06 -0.02 0.00 0.08 0.00 0.00 32.23 33.29 1xxt h LYS 8 CO 0.06 1.16 -0.07 1.03 -0.57 0.00 0.00 179.45 181.06 1xxt h SER 9 N 0.60 0.88 -0.59 0.86 0.87 -1.05 -2.13 113.55 112.99 1xxt h SER 9 Ca 0.01 -0.34 -0.07 0.00 -1.23 0.00 0.00 61.79 60.16 1xxt h SER 9 Cb 1.12 -0.24 -0.03 0.00 -0.44 0.00 0.00 62.40 62.81 1xxt h SER 9 CO 0.11 1.02 0.10 0.00 -0.53 0.00 0.00 176.83 177.53 1xxt h ALA 10 N 0.90 1.00 0.49 6.23 0.00 -1.48 0.01 119.26 126.41 1xxt h ALA 10 Ca 0.13 -0.26 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 1xxt h ALA 10 Cb 0.61 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.16 1xxt h ALA 10 CO 0.04 0.63 -0.23 0.28 0.00 0.00 0.00 179.25 179.97 1xxt h VAL 11 N 0.95 0.33 -0.52 0.00 2.07 -1.45 -2.89 116.25 114.74 1xxt h VAL 11 Ca 0.19 -0.49 0.11 0.00 0.82 0.00 0.00 66.70 67.33 1xxt h VAL 11 Cb 0.41 0.47 -0.10 0.00 -1.52 0.00 0.00 31.29 30.56 1xxt h VAL 11 CO 0.01 0.06 -0.10 0.74 0.02 0.00 0.00 177.57 178.30 1xxt h THR 12 N -1.02 0.50 -0.08 2.57 2.02 -1.34 -1.29 112.91 114.27 1xxt h THR 12 Ca -0.07 -0.01 -0.14 0.00 0.77 0.00 0.00 66.41 66.97 1xxt h THR 12 Cb 0.59 0.47 -0.01 0.00 -1.74 0.00 0.00 68.15 67.46 1xxt h THR 12 CO 0.11 0.00 -0.55 0.00 0.37 0.00 0.00 175.52 175.45 1xxt h ALA 13 N 1.51 0.91 -0.07 6.16 0.00 -1.08 -2.90 119.26 123.79 1xxt h ALA 13 Ca 0.26 -0.51 -0.19 0.00 0.00 0.00 0.00 54.91 54.46 1xxt h ALA 13 Cb 0.39 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 18.11 1xxt h ALA 13 CO -0.52 0.69 -0.71 1.25 0.00 0.00 0.00 179.25 179.97 1xxt h LEU 14 N 0.19 0.75 -0.94 0.00 7.12 -1.20 -3.28 115.31 117.95 1xxt h LEU 14 Ca 0.00 -0.68 0.12 0.00 0.13 0.00 0.00 57.88 57.44 1xxt h LEU 14 Cb 1.03 -0.22 -0.08 0.00 -0.53 0.00 0.00 40.66 40.86 1xxt h LEU 14 CO 0.09 1.32 0.57 -0.25 -0.13 0.00 0.00 178.44 180.04 1xxt h TRP 15 N 0.24 1.03 -0.06 1.25 2.91 -1.24 -0.94 115.95 119.15 1xxt h TRP 15 Ca -0.07 0.03 0.02 0.00 1.13 0.00 0.00 58.89 60.00 1xxt h TRP 15 Cb 1.36 -0.32 -0.00 0.00 -0.51 0.00 0.00 29.16 29.69 1xxt h TRP 15 CO 0.11 0.40 0.13 0.78 -1.03 0.00 0.00 178.44 178.83 1xxt h GLY 16 N 0.90 0.00 -0.64 2.65 0.00 -1.57 0.16 103.07 104.57 1xxt h GLY 16 Ca 0.47 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.80 1xxt h GLY 16 CO -0.27 0.00 -0.10 0.28 0.00 0.00 0.00 176.54 176.45 1xxt n LYS 17 N -3.38 1.57 -3.16 4.80 5.02 -0.36 -4.95 118.16 117.71 1xxt n LYS 17 Ca -0.01 -1.05 -0.39 0.00 -2.02 0.00 0.00 58.31 54.83 1xxt n LYS 17 Cb 0.21 -1.48 -0.05 0.00 -0.02 0.00 0.00 35.03 33.69 1xxt n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1xxt s VAL 18 N -2.15 4.95 -0.64 -0.18 1.01 0.55 -5.01 120.40 118.93 1xxt s VAL 18 Ca 0.31 1.30 -0.20 0.00 0.00 0.00 0.00 61.98 63.39 1xxt s VAL 18 Cb 0.20 -3.96 0.09 0.00 0.00 0.00 0.00 36.38 32.71 1xxt s VAL 18 CO 0.39 0.36 0.83 0.21 0.00 0.00 0.00 175.10 176.90 1xxt s ASN 19 N 0.14 6.21 0.38 3.32 3.84 -1.26 -4.90 114.94 122.65 1xxt s ASN 19 Ca 0.33 -1.29 0.07 0.00 0.21 0.00 0.00 52.86 52.18 1xxt s ASN 19 Cb -0.18 -2.35 0.80 0.00 -0.55 0.00 0.00 41.25 38.96 1xxt s ASN 19 CO 0.17 -1.25 1.96 0.58 -2.79 0.00 0.00 177.10 175.78 1xxt h VAL 20 N 5.93 1.00 0.32 -5.21 2.07 -1.95 -1.75 116.25 116.66 1xxt h VAL 20 Ca -0.27 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 67.02 1xxt h VAL 20 Cb 1.08 0.25 -0.03 0.00 -1.52 0.00 0.00 31.29 31.07 1xxt h VAL 20 CO 1.13 0.13 -0.36 0.44 0.02 0.00 0.00 177.57 178.92 1xxt h ASP 21 N 0.69 -1.00 -0.05 0.57 5.19 -1.91 -0.74 116.42 119.16 1xxt h ASP 21 Ca 0.30 0.09 -0.03 0.00 -0.62 0.00 0.00 57.03 56.78 1xxt h ASP 21 Cb 0.31 0.34 -0.00 0.00 0.18 0.00 0.00 39.33 40.16 1xxt h ASP 21 CO -0.10 -0.50 -0.07 -0.33 -3.12 0.00 0.00 179.24 175.12 1xxt h GLU 22 N -0.72 0.14 -0.66 3.56 5.08 -1.92 -2.85 114.58 117.21 1xxt h GLU 22 Ca -0.02 -0.08 -0.02 0.00 -1.00 0.00 0.00 59.36 58.24 1xxt h GLU 22 Cb 0.67 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.89 1xxt h GLU 22 CO -0.09 0.63 0.34 0.28 -1.00 0.00 0.00 179.01 179.17 1xxt h VAL 23 N -0.34 1.22 -0.46 3.13 2.07 -1.34 -1.59 116.25 118.92 1xxt h VAL 23 Ca 0.01 -0.58 -0.03 0.00 0.82 0.00 0.00 66.70 66.92 1xxt h VAL 23 Cb 0.62 0.39 -0.02 0.00 -1.52 0.00 0.00 31.29 30.76 1xxt h VAL 23 CO 0.02 0.24 0.19 1.23 0.02 0.00 0.00 177.57 179.27 1xxt h GLY 24 N 0.91 0.74 1.14 2.17 0.00 -1.23 0.64 103.07 107.44 1xxt h GLY 24 Ca 0.23 -0.40 -0.13 0.00 0.00 0.00 0.00 47.33 47.02 1xxt h GLY 24 CO -0.03 0.38 -0.24 -1.33 0.00 0.00 0.00 176.54 175.32 1xxt h GLY 25 N 0.61 1.06 1.04 4.60 0.00 -1.37 -2.59 103.07 106.42 1xxt h GLY 25 Ca 0.15 -0.96 -0.15 0.00 0.00 0.00 0.00 47.33 46.38 1xxt h GLY 25 CO -0.01 0.87 -0.44 -2.09 0.00 0.00 0.00 176.54 174.87 1xxt h GLU 26 N 0.84 0.76 0.13 4.80 4.81 -1.21 -2.04 114.58 122.67 1xxt h GLU 26 Ca 0.10 -0.46 -0.01 0.00 -0.13 0.00 0.00 59.36 58.86 1xxt h GLU 26 Cb 0.81 0.05 0.00 0.00 0.63 0.00 0.00 28.75 30.24 1xxt h GLU 26 CO 0.07 1.09 -0.06 0.00 -0.73 0.00 0.00 179.01 179.38 1xxt h ALA 27 N 0.66 -0.17 -0.65 2.92 0.00 -0.88 -0.12 119.26 121.01 1xxt h ALA 27 Ca 0.02 -0.09 -0.05 0.00 0.00 0.00 0.00 54.91 54.79 1xxt h ALA 27 Cb 1.03 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.86 1xxt h ALA 27 CO 0.10 -0.54 0.21 1.25 0.00 0.00 0.00 179.25 180.27 1xxt h LEU 28 N -0.29 0.91 -0.20 0.00 5.85 -1.54 -1.44 115.31 118.59 1xxt h LEU 28 Ca -0.02 -0.15 -0.05 0.00 0.84 0.00 0.00 57.88 58.50 1xxt h LEU 28 Cb 0.24 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.02 1xxt h LEU 28 CO 0.03 0.85 -0.08 1.23 -0.34 0.00 0.00 178.44 180.13 1xxt h GLY 29 N 1.04 0.45 1.16 3.75 0.00 -1.28 -2.43 103.07 105.76 1xxt h GLY 29 Ca 0.21 -0.39 0.00 0.00 0.00 0.00 0.00 47.33 47.16 1xxt h GLY 29 CO -0.01 0.36 0.55 3.21 0.00 0.00 0.00 176.54 180.64 1xxt h ARG 30 N 0.12 1.13 -0.24 4.80 3.08 -0.86 -1.74 114.38 120.67 1xxt h ARG 30 Ca 0.05 -0.08 0.02 0.00 0.07 0.00 0.00 59.98 60.04 1xxt h ARG 30 Cb 0.55 -0.25 -0.02 0.00 0.08 0.00 0.00 29.97 30.33 1xxt h ARG 30 CO 0.03 0.76 0.09 1.25 -1.07 0.00 0.00 179.97 181.03 1xxt h LEU 31 N 1.15 0.12 -1.72 3.04 5.85 -1.08 0.21 115.31 122.89 1xxt h LEU 31 Ca 0.31 0.02 -0.04 0.00 0.84 0.00 0.00 57.88 59.01 1xxt h LEU 31 Cb -0.11 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 40.92 1xxt h LEU 31 CO -0.06 0.10 -0.18 -0.07 -0.34 0.00 0.00 178.44 177.89 1xxt h LEU 32 N 0.21 0.00 0.01 2.25 3.38 -0.88 -2.14 115.31 118.15 1xxt h LEU 32 Ca 0.10 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.88 1xxt h LEU 32 Cb 0.06 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.78 1xxt h LEU 32 CO -0.09 0.18 -1.06 0.58 0.09 0.00 0.00 178.44 178.13 1xxt h VAL 33 N 0.00 1.08 -0.24 1.22 2.07 -0.86 -3.29 116.25 116.23 1xxt h VAL 33 Ca -0.00 -2.23 -0.15 0.00 0.82 0.00 0.00 66.70 65.14 1xxt h VAL 33 Cb 0.40 2.48 0.00 0.00 -1.52 0.00 0.00 31.29 32.64 1xxt h VAL 33 CO 0.02 0.41 -0.43 0.58 0.02 0.00 0.00 177.57 178.17 1xxt h VAL 34 N -0.93 1.31 -2.77 2.57 2.07 -0.59 -3.35 116.25 114.56 1xxt h VAL 34 Ca -0.28 -1.63 -0.61 0.00 0.82 0.00 0.00 66.70 64.99 1xxt h VAL 34 Cb 1.30 1.76 -0.42 0.00 -1.52 0.00 0.00 31.29 32.41 1xxt h VAL 34 CO -0.15 0.52 -0.57 -1.22 0.02 0.00 0.00 177.57 176.17 1xxt n TYR 35 N -4.18 3.42 -0.17 1.57 4.01 -0.81 -4.98 117.16 116.03 1xxt n TYR 35 Ca -0.05 -4.26 0.29 0.00 -0.16 0.00 0.00 57.90 53.72 1xxt n TYR 35 Cb 0.55 -0.61 0.72 0.00 -0.31 0.00 0.00 39.34 39.69 1xxt n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1xxt h PRO 36 N 4.96 0.00 0.00 -0.72 0.13 -1.71 -1.01 132.00 133.65 1xxt h PRO 36 Ca 0.17 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.30 1xxt h PRO 36 Cb 0.72 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.85 1xxt h PRO 36 CO 0.76 0.00 0.00 0.11 -0.23 0.00 0.00 178.00 178.64 1xxt h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -1.83 115.95 113.86 1xxt h TRP 37 Ca 0.42 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.40 1xxt h TRP 37 Cb 1.85 0.00 0.00 0.00 0.08 0.00 0.00 29.16 31.09 1xxt h TRP 37 CO 0.00 0.00 0.00 1.79 0.09 0.00 0.00 178.44 180.32 1xxt h THR 38 N 0.00 0.00 0.00 0.12 1.35 -1.49 -2.72 112.91 110.17 1xxt h THR 38 Ca 0.00 -0.30 0.00 0.00 -0.55 0.00 0.00 66.41 65.56 1xxt h THR 38 Cb 0.25 1.14 0.00 0.00 -1.73 0.00 0.00 68.15 67.80 1xxt h THR 38 CO 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 175.52 175.27 1xxt n GLN 39 N -2.62 0.06 0.28 4.72 6.02 -0.69 -2.87 117.38 122.28 1xxt n GLN 39 Ca 0.01 0.44 0.19 0.00 -0.01 0.00 0.00 57.00 57.62 1xxt n GLN 39 Cb 0.23 -1.64 1.01 0.00 1.02 0.00 0.00 30.24 30.86 1xxt n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1xxt h ARG 40 N 0.00 0.00 -0.01 -1.09 0.11 -1.71 -2.11 114.38 109.58 1xxt h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1xxt h ARG 40 Cb 0.13 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.21 1xxt h ARG 40 CO 0.00 0.00 -0.78 1.19 0.10 0.00 0.00 179.97 180.48 1xxt n PHE 41 N -2.80 0.00 -2.35 4.08 3.01 -1.14 -4.55 117.46 113.72 1xxt n PHE 41 Ca -0.02 0.00 -0.26 0.00 1.01 0.00 0.00 57.45 58.17 1xxt n PHE 41 Cb 0.06 -0.01 0.01 0.00 -0.01 0.00 0.00 39.48 39.52 1xxt n PHE 41 CO 0.00 0.00 0.00 1.19 1.01 0.00 0.00 176.76 178.96 1xxt n PHE 42 N -0.96 3.22 -0.13 1.38 3.01 -0.79 -4.80 117.46 118.39 1xxt n PHE 42 Ca 0.06 -2.86 -0.12 0.00 1.01 0.00 0.00 57.45 55.54 1xxt n PHE 42 Cb 0.38 -0.16 -0.02 0.00 -0.01 0.00 0.00 39.48 39.68 1xxt n PHE 42 CO 0.00 0.00 0.00 0.93 1.01 0.00 0.00 176.76 178.70 1xxt h GLU 43 N 2.46 0.87 0.00 -1.08 4.39 -1.80 -2.96 114.58 116.47 1xxt h GLU 43 Ca 0.32 -0.40 0.00 0.00 0.34 0.00 0.00 59.36 59.62 1xxt h GLU 43 Cb 1.10 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 29.73 1xxt h GLU 43 CO 0.82 1.05 0.00 -1.13 -1.16 0.00 0.00 179.01 178.59 1xxt n SER 44 N -4.19 0.00 0.09 1.42 3.41 -1.26 -2.80 113.62 110.29 1xxt n SER 44 Ca -0.02 -0.07 -0.04 0.00 -0.26 0.00 0.00 58.87 58.49 1xxt n SER 44 Cb 0.46 -0.21 -0.06 0.00 -0.26 0.00 0.00 64.21 64.14 1xxt n SER 44 CO 0.00 0.00 0.00 -0.26 -0.16 0.00 0.00 175.04 174.62 1xxt h PHE 45 N 0.00 0.00 0.00 7.33 0.05 -1.90 -3.50 116.94 118.92 1xxt h PHE 45 Ca 0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 1xxt h PHE 45 Cb 0.10 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.05 1xxt h PHE 45 CO 0.00 0.83 0.00 0.41 -0.18 0.00 0.00 178.31 179.37 1xxt n GLY 46 N 1.24 0.07 3.59 -1.45 0.00 -1.12 -4.83 105.19 102.68 1xxt n GLY 46 Ca 0.01 -1.60 -0.43 0.00 0.00 0.00 0.00 46.02 43.99 1xxt n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1xxt s ASP 47 N -4.00 6.54 -0.09 1.61 3.68 -1.26 -4.83 116.67 118.32 1xxt s ASP 47 Ca 0.00 0.27 0.13 0.00 2.13 0.00 0.00 52.55 55.08 1xxt s ASP 47 Cb 0.00 -2.55 0.19 0.00 -1.45 0.00 0.00 42.92 39.11 1xxt s ASP 47 CO 0.00 -1.36 1.09 0.18 0.13 0.00 0.00 175.17 175.21 1xxt n LEU 48 N 8.10 1.64 0.26 -1.34 4.77 -1.26 -4.16 117.00 125.00 1xxt n LEU 48 Ca 0.10 -2.40 0.10 0.00 -0.03 0.00 0.00 56.01 53.77 1xxt n LEU 48 Cb 0.49 -0.28 0.68 0.00 -2.33 0.00 0.00 43.42 41.98 1xxt n LEU 48 CO 0.71 0.56 1.02 0.28 -1.33 0.00 0.00 177.39 178.63 1xxt h SER 49 N 0.00 0.00 -5.15 -1.43 0.02 -1.91 -3.45 113.55 101.63 1xxt h SER 49 Ca 0.00 0.00 -0.12 0.00 -0.84 0.00 0.00 61.79 60.83 1xxt h SER 49 Cb 1.09 0.00 -0.16 0.00 0.14 0.00 0.00 62.40 63.47 1xxt h SER 49 CO 0.00 0.08 -0.58 0.42 -1.14 0.00 0.00 176.83 175.61 1xxt s THR 50 N -4.67 0.17 0.18 -2.27 -4.23 -1.26 -5.01 115.64 98.55 1xxt s THR 50 Ca -0.04 -1.38 -0.17 0.00 -1.18 0.00 0.00 61.69 58.91 1xxt s THR 50 Cb 0.15 -1.17 0.13 0.00 1.34 0.00 0.00 72.50 72.96 1xxt s THR 50 CO 0.63 -0.76 1.64 -0.65 -0.54 0.00 0.00 174.62 174.93 1xxt h PRO 51 N 3.38 -0.07 -0.68 3.99 0.11 -1.98 0.27 132.00 137.02 1xxt h PRO 51 Ca -0.33 0.00 0.08 0.00 0.11 0.00 0.00 66.00 65.86 1xxt h PRO 51 Cb 1.17 0.02 -0.06 0.00 0.11 0.00 0.00 31.00 32.23 1xxt h PRO 51 CO 0.57 -0.05 0.34 -0.44 -0.21 0.00 0.00 178.00 178.21 1xxt h ASP 52 N -0.07 0.46 0.31 -2.05 3.32 -1.98 0.16 116.42 116.57 1xxt h ASP 52 Ca 0.22 0.05 -0.09 0.00 0.02 0.00 0.00 57.03 57.24 1xxt h ASP 52 Cb 0.42 -0.03 -0.01 0.00 0.22 0.00 0.00 39.33 39.93 1xxt h ASP 52 CO -0.52 0.28 -0.37 0.00 -1.72 0.00 0.00 179.24 176.91 1xxt h ALA 53 N 1.39 1.30 0.05 3.45 0.00 -1.27 -1.57 119.26 122.61 1xxt h ALA 53 Ca 0.32 -0.36 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 1xxt h ALA 53 Cb 0.30 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1xxt h ALA 53 CO -0.24 0.50 -0.02 0.28 0.00 0.00 0.00 179.25 179.77 1xxt h VAL 54 N 0.08 1.09 -0.57 0.00 2.07 0.77 -2.56 116.25 117.13 1xxt h VAL 54 Ca 0.01 -1.63 0.09 0.00 0.82 0.00 0.00 66.70 65.98 1xxt h VAL 54 Cb 0.69 1.99 -0.03 0.00 -1.52 0.00 0.00 31.29 32.42 1xxt h VAL 54 CO 0.05 0.34 0.39 0.24 0.02 0.00 0.00 177.57 178.61 1xxt h MET 55 N -0.94 0.39 0.00 1.57 2.07 -0.77 -1.64 114.93 115.61 1xxt h MET 55 Ca -0.01 -0.02 -0.13 0.00 -2.07 0.00 0.00 59.70 57.47 1xxt h MET 55 Cb 0.61 -0.09 -0.02 0.00 -1.87 0.00 0.00 31.60 30.23 1xxt h MET 55 CO 0.01 0.26 -0.90 0.78 1.07 0.00 0.00 176.91 178.13 1xxt h GLY 56 N 0.40 0.00 -5.85 8.32 0.00 -1.38 -3.47 103.07 101.09 1xxt h GLY 56 Ca 0.26 0.00 -0.56 0.00 0.00 0.00 0.00 47.33 47.03 1xxt h GLY 56 CO -0.07 0.00 1.28 -2.01 0.00 0.00 0.00 176.54 175.74 1xxt n ASN 57 N -3.07 3.78 0.22 0.19 2.85 -0.62 -4.84 115.26 113.78 1xxt n ASN 57 Ca -0.03 0.74 0.08 0.00 -0.11 0.00 0.00 54.58 55.26 1xxt n ASN 57 Cb 0.77 -1.50 0.51 0.00 1.24 0.00 0.00 39.78 40.81 1xxt n ASN 57 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 1xxt h PRO 58 N 11.45 0.00 -0.11 1.20 0.13 -1.89 -1.08 132.00 141.71 1xxt h PRO 58 Ca -0.47 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.53 1xxt h PRO 58 Cb 1.25 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.37 1xxt h PRO 58 CO 0.95 0.25 -0.52 0.87 -0.23 0.00 0.00 178.00 179.32 1xxt h LYS 59 N 0.00 0.30 -0.04 0.86 1.57 -1.88 -0.69 116.57 116.70 1xxt h LYS 59 Ca -0.00 -0.18 -0.03 0.00 -1.87 0.00 0.00 60.65 58.57 1xxt h LYS 59 Cb 0.59 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.91 1xxt h LYS 59 CO 0.03 0.75 -0.09 0.28 -0.57 0.00 0.00 179.45 179.86 1xxt h VAL 60 N 0.24 1.45 -0.65 0.50 2.07 -1.75 -2.01 116.25 116.09 1xxt h VAL 60 Ca 0.01 -1.45 0.01 0.00 0.82 0.00 0.00 66.70 66.09 1xxt h VAL 60 Cb 1.00 2.32 -0.03 0.00 -1.52 0.00 0.00 31.29 33.06 1xxt h VAL 60 CO 0.08 0.39 0.43 0.11 0.02 0.00 0.00 177.57 178.61 1xxt h LYS 61 N -0.42 0.85 -0.00 1.57 6.56 -1.13 -0.05 116.57 123.96 1xxt h LYS 61 Ca -0.00 -0.05 -0.14 0.00 -1.06 0.00 0.00 60.65 59.40 1xxt h LYS 61 Cb 0.68 -0.19 -0.02 0.00 -0.57 0.00 0.00 32.23 32.13 1xxt h LYS 61 CO 0.02 0.56 -0.68 0.00 -2.06 0.00 0.00 179.45 177.29 1xxt h ALA 62 N 1.24 0.88 -0.16 3.86 0.00 -1.19 -2.44 119.26 121.46 1xxt h ALA 62 Ca 0.24 -0.62 -0.19 0.00 0.00 0.00 0.00 54.91 54.35 1xxt h ALA 62 Cb -0.09 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 17.59 1xxt h ALA 62 CO -0.06 0.85 -0.67 1.25 0.00 0.00 0.00 179.25 180.63 1xxt h HIS 63 N 0.00 0.80 -0.84 0.00 -0.00 -0.92 -2.89 115.15 111.30 1xxt h HIS 63 Ca -0.01 -0.32 0.03 0.00 -0.00 0.00 0.00 60.37 60.07 1xxt h HIS 63 Cb 1.20 -0.14 -0.05 0.00 -0.00 0.00 0.00 27.41 28.43 1xxt h HIS 63 CO 0.00 1.10 0.54 0.78 -0.00 0.00 0.00 177.93 180.35 1xxt h GLY 64 N 0.96 1.20 1.46 5.26 0.00 -0.81 -0.81 103.07 110.32 1xxt h GLY 64 Ca -0.02 -0.42 -0.09 0.00 0.00 0.00 0.00 47.33 46.80 1xxt h GLY 64 CO 0.13 0.37 -0.16 1.70 0.00 0.00 0.00 176.54 178.58 1xxt h LYS 65 N 1.07 0.64 -0.21 4.80 3.64 -1.41 -0.67 116.57 124.42 1xxt h LYS 65 Ca 0.33 -0.22 -0.09 0.00 -1.27 0.00 0.00 60.65 59.40 1xxt h LYS 65 Cb -0.03 -0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 31.74 1xxt h LYS 65 CO -0.10 0.77 -0.22 -0.22 -2.27 0.00 0.00 179.45 177.40 1xxt h LYS 66 N 0.57 0.52 0.15 1.90 3.64 -1.21 -0.83 116.57 121.30 1xxt h LYS 66 Ca 0.09 -0.28 -0.01 0.00 -1.27 0.00 0.00 60.65 59.19 1xxt h LYS 66 Cb 0.60 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.44 1xxt h LYS 66 CO 0.04 0.86 -0.07 0.28 -2.27 0.00 0.00 179.45 178.30 1xxt h VAL 67 N 0.19 0.97 0.00 2.00 2.07 -1.10 -2.43 116.25 117.95 1xxt h VAL 67 Ca 0.03 -0.53 -0.04 0.00 0.82 0.00 0.00 66.70 66.98 1xxt h VAL 67 Cb 0.78 1.30 -0.01 0.00 -1.52 0.00 0.00 31.29 31.84 1xxt h VAL 67 CO 0.05 0.12 -0.19 -0.07 0.02 0.00 0.00 177.57 177.51 1xxt h LEU 68 N -0.45 0.00 0.77 2.57 -0.00 -1.18 -1.04 115.31 115.99 1xxt h LEU 68 Ca -0.02 0.00 -0.04 0.00 -0.00 0.00 0.00 57.88 57.82 1xxt h LEU 68 Cb 0.35 0.00 0.01 0.00 -0.00 0.00 0.00 40.66 41.02 1xxt h LEU 68 CO 0.03 0.19 -0.37 1.23 -0.00 0.00 0.00 178.44 179.52 1xxt h GLY 69 N 0.92 -1.08 0.88 0.83 0.00 -0.97 0.41 103.07 104.05 1xxt h GLY 69 Ca -0.00 0.40 0.05 0.00 0.00 0.00 0.00 47.33 47.78 1xxt h GLY 69 CO 0.02 -0.39 0.63 0.00 0.00 0.00 0.00 176.54 176.80 1xxt h ALA 70 N -0.82 1.41 -0.02 3.60 0.00 -1.18 -0.82 119.26 121.43 1xxt h ALA 70 Ca -0.11 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.77 1xxt h ALA 70 Cb 0.80 -0.32 -0.00 0.00 0.00 0.00 0.00 17.79 18.27 1xxt h ALA 70 CO 0.17 0.48 0.01 0.35 0.00 0.00 0.00 179.25 180.26 1xxt h PHE 71 N 1.17 0.02 -0.54 0.00 3.57 -0.86 -2.55 116.94 117.75 1xxt h PHE 71 Ca 0.39 -0.00 0.11 0.00 3.53 0.00 0.00 57.97 62.00 1xxt h PHE 71 Cb 0.07 -0.01 -0.09 0.00 2.79 0.00 0.00 35.95 38.72 1xxt h PHE 71 CO -0.00 0.12 -0.00 1.03 -2.23 0.00 0.00 178.31 177.23 1xxt h SER 72 N -0.08 -0.24 0.19 0.41 0.87 0.69 -0.32 113.55 115.07 1xxt h SER 72 Ca 0.01 0.13 -0.03 0.00 -1.23 0.00 0.00 61.79 60.67 1xxt h SER 72 Cb 0.10 0.23 -0.00 0.00 -0.44 0.00 0.00 62.40 62.29 1xxt h SER 72 CO -0.00 -0.09 -0.15 0.44 -0.53 0.00 0.00 176.83 176.50 1xxt h ASP 73 N 0.12 0.00 1.01 6.23 3.32 -1.03 -2.62 116.42 123.45 1xxt h ASP 73 Ca 0.28 0.00 -0.04 0.00 0.02 0.00 0.00 57.03 57.29 1xxt h ASP 73 Cb 0.43 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.97 1xxt h ASP 73 CO -0.46 0.15 -0.18 1.23 -1.72 0.00 0.00 179.24 178.26 1xxt h GLY 74 N 0.54 0.00 1.82 2.75 0.00 -0.63 -3.03 103.07 104.51 1xxt h GLY 74 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1xxt h GLY 74 CO 0.02 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.60 1xxt n LEU 75 N -3.32 0.00 -0.20 3.11 4.77 -0.99 -1.48 117.00 118.90 1xxt n LEU 75 Ca 0.00 0.41 0.11 0.00 -0.03 0.00 0.00 56.01 56.51 1xxt n LEU 75 Cb 0.42 -0.41 0.10 0.00 -2.33 0.00 0.00 43.42 41.20 1xxt n LEU 75 CO 0.32 -0.17 0.31 0.00 -1.33 0.00 0.00 177.39 176.52 1xxt n ALA 76 N -1.41 3.80 -2.56 -1.18 0.00 -1.14 -4.18 120.51 113.84 1xxt n ALA 76 Ca 0.06 -0.52 -0.10 0.00 0.00 0.00 0.00 53.44 52.88 1xxt n ALA 76 Cb 0.17 -0.93 0.03 0.00 0.00 0.00 0.00 19.45 18.73 1xxt n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1xxt n HIS 77 N -0.89 1.83 0.17 0.00 8.25 -0.55 -4.89 115.22 119.13 1xxt n HIS 77 Ca 0.08 -2.33 0.11 0.00 -0.26 0.00 0.00 57.72 55.31 1xxt n HIS 77 Cb 0.37 -0.27 0.59 0.00 1.12 0.00 0.00 29.99 31.80 1xxt n HIS 77 CO 0.00 0.00 0.00 -0.11 0.64 0.00 0.00 176.34 176.87 1xxt n LEU 78 N -0.54 0.56 -0.42 2.41 7.94 -1.18 -0.13 117.00 125.63 1xxt n LEU 78 Ca 0.20 0.76 0.12 0.00 -1.11 0.00 0.00 56.01 55.98 1xxt n LEU 78 Cb 0.84 -0.82 0.20 0.00 0.53 0.00 0.00 43.42 44.17 1xxt n LEU 78 CO 0.21 -0.95 0.51 0.47 -1.11 0.00 0.00 177.39 176.53 1xxt n ASP 79 N -2.26 1.63 -2.73 1.96 10.43 -1.26 -1.91 116.55 122.41 1xxt n ASP 79 Ca -0.01 -1.28 -0.08 0.00 2.57 0.00 0.00 54.79 55.98 1xxt n ASP 79 Cb 0.05 0.27 0.08 0.00 1.84 0.00 0.00 41.12 43.35 1xxt n ASP 79 CO 0.00 0.00 0.00 -3.20 -1.07 0.00 0.00 177.20 172.93 1xxt n ASN 80 N -0.19 -2.47 -0.04 -2.24 5.15 0.81 -4.94 115.26 111.33 1xxt n ASN 80 Ca 0.11 -3.45 -0.05 0.00 -0.60 0.00 0.00 54.58 50.60 1xxt n ASN 80 Cb 0.42 1.84 0.17 0.00 -0.53 0.00 0.00 39.78 41.68 1xxt n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1xxt h LEU 81 N 3.31 0.63 0.11 1.20 3.38 -1.69 -1.41 115.31 120.84 1xxt h LEU 81 Ca -0.13 -0.19 0.02 0.00 0.09 0.00 0.00 57.88 57.66 1xxt h LEU 81 Cb 1.08 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.63 1xxt h LEU 81 CO 0.19 0.81 -0.22 0.50 0.09 0.00 0.00 178.44 179.80 1xxt h LYS 82 N 0.57 -0.40 0.00 1.13 1.63 -1.89 0.11 116.57 117.73 1xxt h LYS 82 Ca 0.09 0.03 -0.10 0.00 -0.85 0.00 0.00 60.65 59.83 1xxt h LYS 82 Cb 0.60 0.09 -0.01 0.00 -0.60 0.00 0.00 32.23 32.31 1xxt h LYS 82 CO 0.04 -0.26 -0.45 0.78 -3.45 0.00 0.00 179.45 176.10 1xxt h GLY 83 N -0.41 0.00 1.47 5.01 0.00 -1.93 -2.46 103.07 104.75 1xxt h GLY 83 Ca 0.03 0.00 -0.14 0.00 0.00 0.00 0.00 47.33 47.22 1xxt h GLY 83 CO -0.13 0.00 -0.46 -0.84 0.00 0.00 0.00 176.54 175.12 1xxt h THR 84 N 0.00 1.31 -0.54 4.70 2.02 -0.60 -3.28 112.91 116.51 1xxt h THR 84 Ca -0.00 -1.65 0.00 0.00 0.77 0.00 0.00 66.41 65.52 1xxt h THR 84 Cb 1.00 1.63 0.00 0.00 -1.74 0.00 0.00 68.15 69.04 1xxt h THR 84 CO 0.06 0.52 0.00 0.49 0.37 0.00 0.00 175.52 176.96 1xxt n PHE 85 N -4.00 0.94 -0.06 3.16 3.01 0.34 -4.72 117.46 116.12 1xxt n PHE 85 Ca -0.02 -0.56 -0.07 0.00 1.01 0.00 0.00 57.45 57.81 1xxt n PHE 85 Cb 0.55 -0.10 -0.01 0.00 -0.01 0.00 0.00 39.48 39.91 1xxt n PHE 85 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1xxt h ALA 86 N 3.27 0.06 -0.31 4.37 0.00 -1.51 0.55 119.26 125.70 1xxt h ALA 86 Ca 0.00 0.10 -0.12 0.00 0.00 0.00 0.00 54.91 54.89 1xxt h ALA 86 Cb 1.06 0.35 -0.01 0.00 0.00 0.00 0.00 17.79 19.19 1xxt h ALA 86 CO 0.08 -0.55 -0.30 1.15 0.00 0.00 0.00 179.25 179.63 1xxt h THR 87 N -0.12 1.28 -0.32 0.00 2.02 -1.86 -1.64 112.91 112.28 1xxt h THR 87 Ca 0.15 -1.42 -0.13 0.00 0.77 0.00 0.00 66.41 65.78 1xxt h THR 87 Cb 0.34 1.37 -0.01 0.00 -1.74 0.00 0.00 68.15 68.11 1xxt h THR 87 CO -0.35 0.46 -0.32 0.25 0.37 0.00 0.00 175.52 175.94 1xxt h LEU 88 N 0.55 0.72 -0.57 2.58 5.85 -1.80 -1.84 115.31 120.82 1xxt h LEU 88 Ca 0.07 -0.29 -0.06 0.00 0.84 0.00 0.00 57.88 58.43 1xxt h LEU 88 Cb 0.79 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.60 1xxt h LEU 88 CO 0.07 0.99 0.11 -1.28 -0.34 0.00 0.00 178.44 177.98 1xxt h SER 89 N 0.59 0.89 -0.51 1.25 0.87 0.46 -1.99 113.55 115.11 1xxt h SER 89 Ca 0.07 -0.25 -0.10 0.00 -1.23 0.00 0.00 61.79 60.28 1xxt h SER 89 Cb 0.83 -0.24 -0.02 0.00 -0.44 0.00 0.00 62.40 62.54 1xxt h SER 89 CO 0.07 0.91 -0.07 -0.33 -0.53 0.00 0.00 176.83 176.88 1xxt h GLU 90 N 0.83 0.95 -0.41 2.24 5.08 -1.21 -2.77 114.58 119.29 1xxt h GLU 90 Ca 0.18 -0.34 -0.01 0.00 -1.00 0.00 0.00 59.36 58.18 1xxt h GLU 90 Cb 0.39 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.55 1xxt h GLU 90 CO 0.01 1.00 0.22 1.25 -1.00 0.00 0.00 179.01 180.49 1xxt h LEU 91 N 0.82 0.52 -1.38 1.33 5.85 -1.17 0.48 115.31 121.75 1xxt h LEU 91 Ca 0.14 -0.10 -0.05 0.00 0.84 0.00 0.00 57.88 58.71 1xxt h LEU 91 Cb 0.62 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.51 1xxt h LEU 91 CO 0.04 0.47 -0.09 0.45 -0.34 0.00 0.00 178.44 178.97 1xxt h HIS 92 N 0.52 0.31 0.01 1.25 3.86 -1.36 0.20 115.15 119.96 1xxt h HIS 92 Ca 0.14 -0.03 -0.00 0.00 -1.16 0.00 0.00 60.37 59.32 1xxt h HIS 92 Cb 0.07 -0.09 0.00 0.00 1.06 0.00 0.00 27.41 28.45 1xxt h HIS 92 CO -0.02 0.39 -0.00 0.00 0.86 0.00 0.00 177.93 179.16 1xxt h ASP 94 N -0.12 0.00 0.00 0.00 3.32 -0.99 -2.94 116.42 115.70 1xxt h ASP 94 Ca -0.00 0.00 -0.18 0.00 0.02 0.00 0.00 57.03 56.86 1xxt h ASP 94 Cb 0.01 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.53 1xxt h ASP 94 CO 0.00 0.45 -1.64 0.29 -1.72 0.00 0.00 179.24 176.62 1xxt n LYS 95 N -3.89 0.26 0.13 3.56 4.01 0.54 -4.78 118.16 117.99 1xxt n LYS 95 Ca -0.01 0.09 0.12 0.00 -0.51 0.00 0.00 58.31 57.99 1xxt n LYS 95 Cb 0.49 -1.04 0.03 0.00 -0.51 0.00 0.00 35.03 34.01 1xxt n LYS 95 CO 0.00 0.00 0.00 -0.07 -1.11 0.00 0.00 177.40 176.22 1xxt h LEU 96 N -0.25 0.00 -1.67 -0.35 3.38 -1.13 -3.49 115.31 111.80 1xxt h LEU 96 Ca -0.28 0.00 -0.42 0.00 0.09 0.00 0.00 57.88 57.27 1xxt h LEU 96 Cb 1.31 0.00 0.05 0.00 0.09 0.00 0.00 40.66 42.11 1xxt h LEU 96 CO -0.12 0.00 -0.82 1.41 0.09 0.00 0.00 178.44 179.00 1xxt n HIS 97 N -2.76 -1.98 -3.55 1.13 8.25 -0.02 -4.95 115.22 111.34 1xxt n HIS 97 Ca 0.01 0.85 -0.37 0.00 -0.26 0.00 0.00 57.72 57.95 1xxt n HIS 97 Cb 0.55 -4.36 -0.09 0.00 1.12 0.00 0.00 29.99 27.20 1xxt n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1xxt s VAL 98 N -3.62 5.29 0.10 1.59 1.01 -0.37 -5.03 120.40 119.37 1xxt s VAL 98 Ca 0.09 0.36 -0.31 0.00 0.00 0.00 0.00 61.98 62.13 1xxt s VAL 98 Cb -0.05 -3.59 -0.08 0.00 0.00 0.00 0.00 36.38 32.66 1xxt s VAL 98 CO 0.81 0.29 1.55 -0.62 0.00 0.00 0.00 175.10 177.13 1xxt s ASP 99 N 1.17 6.67 0.56 3.32 3.68 -1.26 -4.74 116.67 126.06 1xxt s ASP 99 Ca 0.11 2.45 0.31 0.00 2.13 0.00 0.00 52.55 57.56 1xxt s ASP 99 Cb -0.14 -2.58 1.68 0.00 -1.45 0.00 0.00 42.92 40.43 1xxt s ASP 99 CO 0.06 -0.80 1.93 -0.65 0.13 0.00 0.00 175.17 175.84 1xxt h PRO 100 N 7.49 0.00 -0.15 4.34 0.11 -1.97 -1.06 132.00 140.76 1xxt h PRO 100 Ca -0.42 0.00 0.04 0.00 0.11 0.00 0.00 66.00 65.73 1xxt h PRO 100 Cb 1.20 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.30 1xxt h PRO 100 CO 0.91 0.00 0.11 1.49 -0.21 0.00 0.00 178.00 180.30 1xxt h GLU 101 N 0.00 0.04 -0.26 1.05 4.57 -1.98 0.49 114.58 118.48 1xxt h GLU 101 Ca 0.00 -0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.17 1xxt h GLU 101 Cb 0.35 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 28.92 1xxt h GLU 101 CO 0.00 0.03 0.14 -0.91 -1.18 0.00 0.00 179.01 177.08 1xxt h ASN 102 N 0.04 0.31 -0.51 1.04 4.21 -1.56 -1.41 115.58 117.70 1xxt h ASN 102 Ca 0.07 -0.02 -0.07 0.00 1.21 0.00 0.00 56.30 57.49 1xxt h ASN 102 Cb 0.23 -0.08 -0.02 0.00 -1.12 0.00 0.00 38.32 37.33 1xxt h ASN 102 CO -0.00 0.26 0.07 -0.26 -1.29 0.00 0.00 177.43 176.20 1xxt h PHE 103 N 0.36 0.95 -0.23 1.19 0.04 -1.07 -1.64 116.94 116.55 1xxt h PHE 103 Ca 0.09 -0.12 -0.06 0.00 2.80 0.00 0.00 57.97 60.69 1xxt h PHE 103 Cb 0.02 -0.27 -0.01 0.00 2.20 0.00 0.00 35.95 37.90 1xxt h PHE 103 CO 0.00 0.83 -0.08 0.00 -0.60 0.00 0.00 178.31 178.46 1xxt h ARG 104 N 0.85 0.45 -0.49 1.51 3.08 -1.31 -1.76 114.38 116.72 1xxt h ARG 104 Ca 0.17 -0.18 0.01 0.00 0.07 0.00 0.00 59.98 60.05 1xxt h ARG 104 Cb 0.41 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.41 1xxt h ARG 104 CO 0.01 0.71 0.32 -0.07 -1.07 0.00 0.00 179.97 179.86 1xxt h LEU 105 N 0.17 0.54 -0.45 3.04 3.38 -1.07 -1.98 115.31 118.94 1xxt h LEU 105 Ca 0.05 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 1xxt h LEU 105 Cb 0.55 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 1xxt h LEU 105 CO 0.03 0.39 0.26 0.25 0.09 0.00 0.00 178.44 179.45 1xxt h LEU 106 N 0.64 0.55 -0.46 1.67 5.85 -1.26 -0.44 115.31 121.85 1xxt h LEU 106 Ca 0.18 -0.07 0.09 0.00 0.84 0.00 0.00 57.88 58.93 1xxt h LEU 106 Cb -0.05 -0.14 -0.10 0.00 0.37 0.00 0.00 40.66 40.74 1xxt h LEU 106 CO -0.05 0.46 -0.24 1.23 -0.34 0.00 0.00 178.44 179.49 1xxt h GLY 107 N 0.59 0.04 1.04 3.75 0.00 -0.92 1.03 103.07 108.60 1xxt h GLY 107 Ca 0.16 0.31 -0.06 0.00 0.00 0.00 0.00 47.33 47.74 1xxt h GLY 107 CO -0.03 -0.21 0.18 3.43 0.00 0.00 0.00 176.54 179.91 1xxt h ASN 108 N -0.15 1.00 -0.27 0.19 2.35 -1.03 -0.78 115.58 116.90 1xxt h ASN 108 Ca 0.21 -0.22 -0.00 0.00 -0.55 0.00 0.00 56.30 55.74 1xxt h ASN 108 Cb 0.48 -0.26 -0.01 0.00 0.05 0.00 0.00 38.32 38.58 1xxt h ASN 108 CO -0.55 0.96 0.15 0.58 -1.65 0.00 0.00 177.43 176.93 1xxt h VAL 109 N 0.99 1.11 -0.51 2.81 2.07 0.66 -2.15 116.25 121.22 1xxt h VAL 109 Ca 0.21 -0.28 0.10 0.00 0.82 0.00 0.00 66.70 67.56 1xxt h VAL 109 Cb 0.34 0.81 -0.09 0.00 -1.52 0.00 0.00 31.29 30.83 1xxt h VAL 109 CO -0.00 0.11 -0.07 0.25 0.02 0.00 0.00 177.57 177.88 1xxt h LEU 110 N 0.33 -0.35 -1.27 2.57 5.85 0.15 0.39 115.31 122.98 1xxt h LEU 110 Ca 0.09 0.14 0.03 0.00 0.84 0.00 0.00 57.88 58.99 1xxt h LEU 110 Cb 0.04 0.27 -0.04 0.00 0.37 0.00 0.00 40.66 41.30 1xxt h LEU 110 CO -0.02 -0.13 0.51 0.58 -0.34 0.00 0.00 178.44 179.04 1xxt h VAL 111 N 0.05 1.12 -0.36 1.05 2.07 -0.83 -1.16 116.25 118.19 1xxt h VAL 111 Ca 0.25 -0.33 -0.14 0.00 0.82 0.00 0.00 66.70 67.31 1xxt h VAL 111 Cb 0.39 0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.24 1xxt h VAL 111 CO -0.48 0.17 -0.32 0.00 0.02 0.00 0.00 177.57 176.97 1xxt h VAL 113 N 0.68 1.25 -0.77 0.00 2.07 -0.15 -1.31 116.25 118.02 1xxt h VAL 113 Ca 0.07 -0.91 -0.04 0.00 0.82 0.00 0.00 66.70 66.64 1xxt h VAL 113 Cb 0.86 0.79 -0.03 0.00 -1.52 0.00 0.00 31.29 31.39 1xxt h VAL 113 CO 0.08 0.33 0.31 -0.07 0.02 0.00 0.00 177.57 178.23 1xxt h LEU 114 N 0.77 1.06 -0.52 2.57 3.38 -1.18 -0.42 115.31 120.98 1xxt h LEU 114 Ca 0.17 -0.16 -0.10 0.00 0.09 0.00 0.00 57.88 57.87 1xxt h LEU 114 Cb 0.37 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.82 1xxt h LEU 114 CO 0.01 0.94 -0.08 0.00 0.09 0.00 0.00 178.44 179.39 1xxt h ALA 115 N 1.21 0.70 -0.44 1.53 0.00 -1.28 0.38 119.26 121.36 1xxt h ALA 115 Ca 0.26 -0.33 0.02 0.00 0.00 0.00 0.00 54.91 54.85 1xxt h ALA 115 Cb 0.21 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 1xxt h ALA 115 CO -0.02 0.59 0.26 1.25 0.00 0.00 0.00 179.25 181.34 1xxt h HIS 116 N 0.83 0.50 -0.01 0.00 -0.00 -0.84 -1.00 115.15 114.63 1xxt h HIS 116 Ca 0.14 0.01 -0.01 0.00 -0.00 0.00 0.00 60.37 60.51 1xxt h HIS 116 Cb 0.64 -0.16 0.00 0.00 -0.00 0.00 0.00 27.41 27.89 1xxt h HIS 116 CO 0.05 0.29 -0.03 0.45 -0.00 0.00 0.00 177.93 178.69 1xxt h HIS 117 N 0.54 0.06 -0.02 5.26 -0.00 -0.94 -3.37 115.15 116.68 1xxt h HIS 117 Ca 0.17 -0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.52 1xxt h HIS 117 Cb -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 27.41 27.39 1xxt h HIS 117 CO -0.06 0.62 -0.18 1.19 -0.00 0.00 0.00 177.93 179.50 1xxt n PHE 118 N -4.77 0.00 0.00 2.45 3.01 0.11 -5.01 117.46 113.25 1xxt n PHE 118 Ca -0.09 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.37 1xxt n PHE 118 Cb 0.31 -0.03 0.00 0.00 -0.01 0.00 0.00 39.48 39.75 1xxt n PHE 118 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1xxt n GLY 119 N 1.32 1.63 0.36 1.37 0.00 -0.38 -0.42 105.19 109.07 1xxt n GLY 119 Ca 0.14 0.34 0.03 0.00 0.00 0.00 0.00 46.02 46.53 1xxt n GLY 119 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1xxt h LYS 120 N 0.00 -0.00 -0.11 1.61 1.57 -1.95 -0.50 116.57 117.18 1xxt h LYS 120 Ca 0.00 0.00 0.03 0.00 -1.87 0.00 0.00 60.65 58.81 1xxt h LYS 120 Cb 0.00 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.31 1xxt h LYS 120 CO 0.00 -0.00 0.10 1.49 -0.57 0.00 0.00 179.45 180.47 1xxt h GLU 121 N -0.00 0.00 -3.73 3.15 4.81 -1.15 -3.30 114.58 114.36 1xxt h GLU 121 Ca 0.43 0.00 -0.75 0.00 -0.13 0.00 0.00 59.36 58.91 1xxt h GLU 121 Cb 0.67 0.00 -0.14 0.00 0.63 0.00 0.00 28.75 29.91 1xxt h GLU 121 CO -0.99 0.00 2.08 0.34 -0.73 0.00 0.00 179.01 179.71 1xxt n PHE 122 N -4.05 3.25 -1.48 0.92 7.35 -0.20 -4.91 117.46 118.34 1xxt n PHE 122 Ca -0.00 -2.87 -0.30 0.00 -0.76 0.00 0.00 57.45 53.52 1xxt n PHE 122 Cb 0.21 -2.05 0.09 0.00 0.35 0.00 0.00 39.48 38.09 1xxt n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1xxt s THR 123 N 0.88 3.17 0.22 -2.13 -4.23 -1.25 -4.71 115.64 107.60 1xxt s THR 123 Ca 0.41 0.38 -0.09 0.00 -1.18 0.00 0.00 61.69 61.21 1xxt s THR 123 Cb 0.09 -3.07 0.21 0.00 1.34 0.00 0.00 72.50 71.07 1xxt s THR 123 CO -0.00 -0.50 1.67 -0.65 -0.54 0.00 0.00 174.62 174.60 1xxt h PRO 124 N -1.11 0.17 -0.29 3.99 0.11 -1.94 0.49 132.00 133.42 1xxt h PRO 124 Ca -0.47 -0.01 -0.08 0.00 0.11 0.00 0.00 66.00 65.55 1xxt h PRO 124 Cb 1.26 -0.04 -0.02 0.00 0.11 0.00 0.00 31.00 32.31 1xxt h PRO 124 CO 0.58 0.11 -0.16 -1.35 -0.21 0.00 0.00 178.00 176.97 1xxt h PRO 125 N 0.18 0.52 -0.28 1.05 0.11 -1.99 -0.15 132.00 131.44 1xxt h PRO 125 Ca 0.35 -0.16 -0.17 0.00 0.11 0.00 0.00 66.00 66.13 1xxt h PRO 125 Cb 0.58 -0.05 -0.00 0.00 0.11 0.00 0.00 31.00 31.64 1xxt h PRO 125 CO -0.52 0.66 -0.51 0.28 -0.21 0.00 0.00 178.00 177.71 1xxt h VAL 126 N 0.47 1.29 -0.60 3.15 2.07 -1.16 -2.56 116.25 118.91 1xxt h VAL 126 Ca 0.08 -1.70 -0.00 0.00 0.82 0.00 0.00 66.70 65.90 1xxt h VAL 126 Cb 0.55 1.61 -0.03 0.00 -1.52 0.00 0.00 31.29 31.90 1xxt h VAL 126 CO 0.04 0.55 0.36 -0.61 0.02 0.00 0.00 177.57 177.93 1xxt h GLN 127 N 0.61 0.81 -0.65 1.57 4.15 0.27 -1.63 115.11 120.24 1xxt h GLN 127 Ca 0.02 -0.07 0.09 0.00 0.77 0.00 0.00 58.65 59.47 1xxt h GLN 127 Cb 1.09 -0.17 -0.07 0.00 0.21 0.00 0.00 27.48 28.53 1xxt h GLN 127 CO 0.11 0.58 0.28 0.00 -1.93 0.00 0.00 178.83 177.87 1xxt h ALA 128 N 1.18 0.87 -0.56 3.38 0.00 -0.90 0.16 119.26 123.40 1xxt h ALA 128 Ca 0.21 0.07 -0.09 0.00 0.00 0.00 0.00 54.91 55.10 1xxt h ALA 128 Cb -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 1xxt h ALA 128 CO -0.04 -0.13 -0.02 0.00 0.00 0.00 0.00 179.25 179.06 1xxt h ALA 129 N 1.42 0.91 -0.13 0.00 0.00 -1.15 -2.49 119.26 117.82 1xxt h ALA 129 Ca 0.33 -0.31 -0.12 0.00 0.00 0.00 0.00 54.91 54.81 1xxt h ALA 129 Cb 0.38 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1xxt h ALA 129 CO -0.29 0.65 -0.44 1.88 0.00 0.00 0.00 179.25 181.05 1xxt h TYR 130 N 0.90 0.37 -0.64 0.00 0.05 -0.22 -2.37 116.97 115.06 1xxt h TYR 130 Ca 0.16 -0.11 -0.04 0.00 0.05 0.00 0.00 58.73 58.79 1xxt h TYR 130 Cb 0.55 -0.08 -0.03 0.00 1.01 0.00 0.00 36.73 38.18 1xxt h TYR 130 CO 0.04 0.70 0.23 1.96 -1.05 0.00 0.00 178.16 180.04 1xxt h GLN 131 N 0.26 0.96 -0.24 4.88 1.08 -0.51 0.25 115.11 121.79 1xxt h GLN 131 Ca 0.02 -0.17 -0.09 0.00 -1.45 0.00 0.00 58.65 56.96 1xxt h GLN 131 Cb 0.88 -0.16 -0.01 0.00 -0.05 0.00 0.00 27.48 28.14 1xxt h GLN 131 CO 0.07 0.81 -0.23 0.87 -0.95 0.00 0.00 178.83 179.40 1xxt h LYS 132 N 0.94 0.44 0.10 1.46 1.57 -1.05 -1.85 116.57 118.17 1xxt h LYS 132 Ca 0.21 -0.15 -0.00 0.00 -1.87 0.00 0.00 60.65 58.84 1xxt h LYS 132 Cb 0.23 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.50 1xxt h LYS 132 CO -0.01 0.65 -0.05 0.28 -0.57 0.00 0.00 179.45 179.74 1xxt h VAL 133 N 0.40 1.13 -0.92 0.50 2.07 -0.75 -1.29 116.25 117.39 1xxt h VAL 133 Ca 0.06 -1.01 0.02 0.00 0.82 0.00 0.00 66.70 66.60 1xxt h VAL 133 Cb 0.62 1.76 -0.05 0.00 -1.52 0.00 0.00 31.29 32.10 1xxt h VAL 133 CO 0.04 0.24 0.60 -0.37 0.02 0.00 0.00 177.57 178.10 1xxt h VAL 134 N -0.61 1.19 -0.27 2.57 -1.51 -0.97 0.25 116.25 116.90 1xxt h VAL 134 Ca -0.01 -0.41 -0.02 0.00 -1.23 0.00 0.00 66.70 65.03 1xxt h VAL 134 Cb 0.49 -0.11 -0.01 0.00 -2.13 0.00 0.00 31.29 29.53 1xxt h VAL 134 CO 0.02 0.22 0.11 0.00 -1.23 0.00 0.00 177.57 176.68 1xxt h ALA 135 N 1.36 0.35 -0.36 5.19 0.00 -1.37 -0.82 119.26 123.61 1xxt h ALA 135 Ca 0.35 -0.12 0.04 0.00 0.00 0.00 0.00 54.91 55.18 1xxt h ALA 135 Cb -0.06 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.59 1xxt h ALA 135 CO -0.10 -0.05 0.13 0.78 0.00 0.00 0.00 179.25 180.01 1xxt h GLY 136 N 0.29 0.46 0.93 0.00 0.00 -0.38 0.23 103.07 104.60 1xxt h GLY 136 Ca 0.09 -0.08 -0.02 0.00 0.00 0.00 0.00 47.33 47.32 1xxt h GLY 136 CO -0.01 0.03 0.15 -2.08 0.00 0.00 0.00 176.54 174.63 1xxt h VAL 137 N 0.28 1.19 -0.68 4.60 2.07 -0.35 -0.95 116.25 122.41 1xxt h VAL 137 Ca 0.16 -0.57 0.04 0.00 0.82 0.00 0.00 66.70 67.16 1xxt h VAL 137 Cb 0.14 0.90 -0.05 0.00 -1.52 0.00 0.00 31.29 30.76 1xxt h VAL 137 CO -0.17 0.20 0.42 0.00 0.02 0.00 0.00 177.57 178.04 1xxt h ALA 138 N 0.99 0.90 -0.61 1.67 0.00 -0.80 0.04 119.26 121.46 1xxt h ALA 138 Ca 0.12 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 1xxt h ALA 138 Cb 0.18 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 1xxt h ALA 138 CO -0.01 0.16 0.27 -0.91 0.00 0.00 0.00 179.25 178.77 1xxt h ASN 139 N 0.80 0.81 -0.56 0.00 2.35 -0.68 -1.91 115.58 116.38 1xxt h ASN 139 Ca 0.28 -0.15 -0.06 0.00 -0.55 0.00 0.00 56.30 55.83 1xxt h ASN 139 Cb 0.06 -0.21 -0.02 0.00 0.05 0.00 0.00 38.32 38.20 1xxt h ASN 139 CO -0.13 0.73 0.13 0.00 -1.65 0.00 0.00 177.43 176.52 1xxt h ALA 140 N 1.11 0.75 0.00 -0.83 0.00 -0.70 -1.73 119.26 117.86 1xxt h ALA 140 Ca 0.21 -0.23 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 1xxt h ALA 140 Cb 0.15 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 1xxt h ALA 140 CO -0.02 0.45 -0.28 -0.07 0.00 0.00 0.00 179.25 179.34 1xxt h LEU 141 N 0.81 0.00 0.00 0.00 3.38 -0.71 -2.82 115.31 115.96 1xxt h LEU 141 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 1xxt h LEU 141 Cb 0.35 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.10 1xxt h LEU 141 CO 0.00 0.28 -0.59 0.00 0.09 0.00 0.00 178.44 178.22 1xxt n ALA 142 N -2.43 2.91 -0.30 1.53 0.00 -0.74 -4.36 120.51 117.12 1xxt n ALA 142 Ca -0.02 -0.24 0.10 0.00 0.00 0.00 0.00 53.44 53.28 1xxt n ALA 142 Cb 0.34 -1.19 0.27 0.00 0.00 0.00 0.00 19.45 18.87 1xxt n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1xxt h HIS 143 N 0.00 0.75 -0.43 0.00 6.17 -1.05 -1.98 115.15 118.61 1xxt h HIS 143 Ca 0.00 0.04 0.00 0.00 0.71 0.00 0.00 60.37 61.12 1xxt h HIS 143 Cb 0.73 -0.19 0.00 0.00 2.52 0.00 0.00 27.41 30.47 1xxt h HIS 143 CO 0.00 0.09 0.00 1.63 0.71 0.00 0.00 177.93 180.36 1xxt n LYS 144 N -4.93 2.30 -2.30 5.26 4.76 -1.26 -4.93 118.16 117.06 1xxt n LYS 144 Ca 0.20 -1.67 -0.39 0.00 -2.87 0.00 0.00 58.31 53.58 1xxt n LYS 144 Cb 0.54 -1.47 -0.02 0.00 -1.84 0.00 0.00 35.03 32.23 1xxt n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1xxt s TYR 145 N -1.53 3.11 0.00 2.13 2.02 -0.75 -4.78 117.35 117.55 1xxt s TYR 145 Ca 0.31 1.56 0.00 0.00 -0.37 0.00 0.00 57.07 58.56 1xxt s TYR 145 Cb 0.18 -3.40 0.00 0.00 -0.40 0.00 0.00 41.96 38.34 1xxt s TYR 145 CO 0.18 -1.28 0.00 -2.39 -1.57 0.00 0.00 175.55 170.49