#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xxt s HIS 2 N 0.00 2.77 -0.28 3.52 5.04 -1.26 -5.08 115.29 119.99 1xxt s HIS 2 Ca 0.00 -3.01 -0.10 0.00 -1.54 0.00 0.00 55.06 50.41 1xxt s HIS 2 Cb 0.00 -2.13 -0.03 0.00 0.04 0.00 0.00 32.58 30.46 1xxt s HIS 2 CO 0.00 -0.64 0.15 -1.17 -2.34 0.00 0.00 174.74 170.74 1xxt s LEU 3 N -0.97 3.87 0.81 8.88 2.96 -1.26 -5.07 118.68 127.90 1xxt s LEU 3 Ca 0.27 -0.19 -0.11 0.00 -0.22 0.00 0.00 54.13 53.88 1xxt s LEU 3 Cb -0.02 -2.03 0.08 0.00 0.50 0.00 0.00 46.19 44.72 1xxt s LEU 3 CO -0.18 -0.08 1.13 0.42 -1.32 0.00 0.00 176.35 176.32 1xxt s THR 4 N 1.68 2.73 0.25 3.68 -4.23 -1.26 -4.71 115.64 113.78 1xxt s THR 4 Ca 0.06 0.26 -0.03 0.00 -1.18 0.00 0.00 61.69 60.81 1xxt s THR 4 Cb -0.16 -2.58 0.23 0.00 1.34 0.00 0.00 72.50 71.33 1xxt s THR 4 CO 0.08 -0.29 1.80 1.55 -0.54 0.00 0.00 174.62 177.22 1xxt h PRO 5 N -1.21 0.75 0.00 3.99 0.13 -1.99 0.21 132.00 133.89 1xxt h PRO 5 Ca -0.44 -0.05 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 1xxt h PRO 5 Cb 1.25 -0.17 0.00 0.00 0.13 0.00 0.00 31.00 32.21 1xxt h PRO 5 CO 0.48 0.50 0.00 1.05 -0.23 0.00 0.00 178.00 179.79 1xxt h GLU 6 N 0.77 0.00 0.17 0.86 4.11 -2.00 -1.13 114.58 117.37 1xxt h GLU 6 Ca 0.43 0.00 -0.33 0.00 0.07 0.00 0.00 59.36 59.53 1xxt h GLU 6 Cb 0.46 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.72 1xxt h GLU 6 CO -0.28 0.00 -1.61 0.93 0.07 0.00 0.00 179.01 178.13 1xxt h GLU 7 N 0.00 0.37 -0.05 1.06 5.08 -0.98 -3.07 114.58 116.98 1xxt h GLU 7 Ca 0.00 -0.63 -0.08 0.00 -1.00 0.00 0.00 59.36 57.65 1xxt h GLU 7 Cb 0.43 0.23 -0.01 0.00 0.50 0.00 0.00 28.75 29.91 1xxt h GLU 7 CO 0.00 1.27 -0.34 -0.22 -1.00 0.00 0.00 179.01 178.72 1xxt h LYS 8 N 0.10 0.10 0.14 2.33 3.64 -0.60 -0.53 116.57 121.75 1xxt h LYS 8 Ca -0.28 -0.04 -0.30 0.00 -1.27 0.00 0.00 60.65 58.76 1xxt h LYS 8 Cb 2.08 -0.01 0.03 0.00 -0.41 0.00 0.00 32.23 33.92 1xxt h LYS 8 CO 0.19 0.43 -1.27 0.66 -2.27 0.00 0.00 179.45 177.19 1xxt h SER 9 N 0.09 0.83 -0.55 4.20 4.64 -1.32 -2.60 113.55 118.83 1xxt h SER 9 Ca 0.01 -0.78 -0.09 0.00 -0.47 0.00 0.00 61.79 60.46 1xxt h SER 9 Cb 0.65 -0.26 -0.02 0.00 -0.31 0.00 0.00 62.40 62.45 1xxt h SER 9 CO 0.05 1.59 0.02 0.00 -0.87 0.00 0.00 176.83 177.62 1xxt h ALA 10 N 0.31 0.93 0.03 5.18 0.00 -1.41 0.36 119.26 124.66 1xxt h ALA 10 Ca -0.19 -0.29 -0.00 0.00 0.00 0.00 0.00 54.91 54.42 1xxt h ALA 10 Cb 1.95 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 19.52 1xxt h ALA 10 CO 0.24 0.64 -0.01 0.28 0.00 0.00 0.00 179.25 180.40 1xxt h VAL 11 N 0.92 1.11 -0.50 0.00 2.07 -1.13 -2.84 116.25 115.88 1xxt h VAL 11 Ca 0.17 -0.44 -0.01 0.00 0.82 0.00 0.00 66.70 67.24 1xxt h VAL 11 Cb 0.51 1.40 -0.02 0.00 -1.52 0.00 0.00 31.29 31.66 1xxt h VAL 11 CO 0.02 0.11 0.26 0.74 0.02 0.00 0.00 177.57 178.72 1xxt h THR 12 N -0.23 1.18 0.24 2.57 2.02 -1.29 -0.84 112.91 116.56 1xxt h THR 12 Ca -0.00 -0.49 0.00 0.00 0.77 0.00 0.00 66.41 66.69 1xxt h THR 12 Cb 0.21 0.60 -0.02 0.00 -1.74 0.00 0.00 68.15 67.19 1xxt h THR 12 CO 0.01 0.20 -0.27 0.00 0.37 0.00 0.00 175.52 175.82 1xxt h ALA 13 N 1.10 -0.55 -0.37 6.16 0.00 -0.26 -2.50 119.26 122.84 1xxt h ALA 13 Ca 0.17 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1xxt h ALA 13 Cb 0.08 0.40 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 1xxt h ALA 13 CO -0.02 -0.84 0.21 1.25 0.00 0.00 0.00 179.25 179.85 1xxt h LEU 14 N -0.56 0.45 -2.33 0.00 5.85 -1.45 -2.14 115.31 115.13 1xxt h LEU 14 Ca -0.00 -0.07 0.03 0.00 0.84 0.00 0.00 57.88 58.68 1xxt h LEU 14 Cb 0.52 -0.11 -0.00 0.00 0.37 0.00 0.00 40.66 41.44 1xxt h LEU 14 CO -0.08 0.39 0.19 -0.25 -0.34 0.00 0.00 178.44 178.35 1xxt h TRP 15 N 0.48 0.00 0.00 1.25 2.91 -0.99 0.22 115.95 119.81 1xxt h TRP 15 Ca 0.13 0.00 -0.04 0.00 1.13 0.00 0.00 58.89 60.11 1xxt h TRP 15 Cb 0.03 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 28.67 1xxt h TRP 15 CO -0.03 0.00 -0.21 0.78 -1.03 0.00 0.00 178.44 177.95 1xxt h GLY 16 N 0.00 0.00 1.28 2.65 0.00 -0.93 -2.84 103.07 103.23 1xxt h GLY 16 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.38 1xxt h GLY 16 CO -0.00 0.00 -0.43 0.28 0.00 0.00 0.00 176.54 176.38 1xxt n LYS 17 N -4.21 0.12 -2.71 4.80 5.02 0.76 -4.92 118.16 117.02 1xxt n LYS 17 Ca -0.02 0.05 -0.40 0.00 -2.02 0.00 0.00 58.31 55.91 1xxt n LYS 17 Cb 0.27 -1.59 -0.06 0.00 -0.02 0.00 0.00 35.03 33.64 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 -3.07 4.08 -0.74 -0.18 1.01 -1.07 -5.01 120.40 115.41 1xxt s VAL 18 Ca 0.10 2.02 -0.16 0.00 0.00 0.00 0.00 61.98 63.94 1xxt s VAL 18 Cb 0.16 -4.28 0.17 0.00 0.00 0.00 0.00 36.38 32.42 1xxt s VAL 18 CO 0.67 0.45 0.75 0.21 0.00 0.00 0.00 175.10 177.19 1xxt s ASN 19 N -0.92 6.53 0.46 3.32 3.84 -1.26 -4.94 114.94 121.97 1xxt s ASN 19 Ca 0.43 -2.21 0.16 0.00 0.21 0.00 0.00 52.86 51.44 1xxt s ASN 19 Cb -0.26 -2.25 1.10 0.00 -0.55 0.00 0.00 41.25 39.29 1xxt s ASN 19 CO 0.33 -0.79 2.00 -0.37 -2.79 0.00 0.00 177.10 175.47 1xxt h VAL 20 N 5.34 0.89 0.43 -5.21 -1.51 -1.95 0.10 116.25 114.34 1xxt h VAL 20 Ca -0.04 -0.11 -0.01 0.00 -1.23 0.00 0.00 66.70 65.31 1xxt h VAL 20 Cb 1.06 0.54 -0.01 0.00 -2.13 0.00 0.00 31.29 30.75 1xxt h VAL 20 CO 0.92 0.06 -0.27 0.44 -1.23 0.00 0.00 177.57 177.49 1xxt h ASP 21 N 0.32 -0.67 0.15 4.19 3.32 -1.92 -1.14 116.42 120.68 1xxt h ASP 21 Ca 0.25 0.04 -0.01 0.00 0.02 0.00 0.00 57.03 57.33 1xxt h ASP 21 Cb 0.55 0.20 0.00 0.00 0.22 0.00 0.00 39.33 40.30 1xxt h ASP 21 CO -0.06 -0.42 -0.07 -0.08 -1.72 0.00 0.00 179.24 176.89 1xxt h GLU 22 N -0.66 -0.20 -0.52 3.56 4.81 -1.75 -2.93 114.58 116.90 1xxt h GLU 22 Ca -0.05 0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.17 1xxt h GLU 22 Cb 0.55 0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.94 1xxt h GLU 22 CO 0.04 0.13 0.22 0.28 -0.73 0.00 0.00 179.01 178.96 1xxt h VAL 23 N -0.54 1.18 -0.03 0.32 2.07 -0.88 -2.29 116.25 116.09 1xxt h VAL 23 Ca -0.02 -0.55 0.01 0.00 0.82 0.00 0.00 66.70 66.96 1xxt h VAL 23 Cb 0.42 0.55 -0.01 0.00 -1.52 0.00 0.00 31.29 30.72 1xxt h VAL 23 CO 0.03 0.22 -0.04 1.23 0.02 0.00 0.00 177.57 179.04 1xxt h GLY 24 N 0.86 -0.01 1.16 2.17 0.00 -1.22 0.14 103.07 106.16 1xxt h GLY 24 Ca 0.18 0.04 -0.08 0.00 0.00 0.00 0.00 47.33 47.47 1xxt h GLY 24 CO -0.02 -0.04 0.05 -1.33 0.00 0.00 0.00 176.54 175.20 1xxt h GLY 25 N -0.05 1.10 0.83 4.60 0.00 -1.31 -2.06 103.07 106.18 1xxt h GLY 25 Ca 0.03 -0.75 -0.03 0.00 0.00 0.00 0.00 47.33 46.57 1xxt h GLY 25 CO -0.06 0.70 0.00 0.83 0.00 0.00 0.00 176.54 178.01 1xxt h GLU 26 N 0.95 0.39 -0.23 4.80 4.39 -1.24 -0.58 114.58 123.07 1xxt h GLU 26 Ca 0.18 -0.12 -0.06 0.00 0.34 0.00 0.00 59.36 59.70 1xxt h GLU 26 Cb 0.48 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 29.08 1xxt h GLU 26 CO 0.02 0.57 -0.08 0.00 -1.16 0.00 0.00 179.01 178.37 1xxt h ALA 27 N 0.80 0.32 -0.52 3.43 0.00 -0.66 -1.36 119.26 121.27 1xxt h ALA 27 Ca 0.06 -0.28 -0.10 0.00 0.00 0.00 0.00 54.91 54.59 1xxt h ALA 27 Cb 0.40 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 1xxt h ALA 27 CO 0.01 0.13 -0.08 1.25 0.00 0.00 0.00 179.25 180.56 1xxt h LEU 28 N 0.18 0.97 0.01 0.00 5.85 -1.41 -1.73 115.31 119.18 1xxt h LEU 28 Ca 0.05 -0.34 -0.00 0.00 0.84 0.00 0.00 57.88 58.43 1xxt h LEU 28 Cb 0.55 -0.26 0.00 0.00 0.37 0.00 0.00 40.66 41.31 1xxt h LEU 28 CO 0.03 1.09 -0.00 1.23 -0.34 0.00 0.00 178.44 180.44 1xxt h GLY 29 N 0.84 -0.01 1.11 3.75 0.00 -1.07 -2.46 103.07 105.23 1xxt h GLY 29 Ca 0.14 0.00 0.03 0.00 0.00 0.00 0.00 47.33 47.50 1xxt h GLY 29 CO 0.04 -0.00 0.52 3.21 0.00 0.00 0.00 176.54 180.31 1xxt h ARG 30 N -0.12 0.94 -0.20 4.80 3.08 -1.23 -1.81 114.38 119.85 1xxt h ARG 30 Ca -0.00 -0.06 0.01 0.00 0.07 0.00 0.00 59.98 60.00 1xxt h ARG 30 Cb 0.12 -0.21 -0.01 0.00 0.08 0.00 0.00 29.97 29.94 1xxt h ARG 30 CO 0.00 0.62 0.10 1.25 -1.07 0.00 0.00 179.97 180.88 1xxt h LEU 31 N 0.97 0.16 -1.61 3.04 5.85 -1.03 0.27 115.31 122.96 1xxt h LEU 31 Ca 0.31 0.01 -0.04 0.00 0.84 0.00 0.00 57.88 59.00 1xxt h LEU 31 Cb 0.04 -0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.03 1xxt h LEU 31 CO -0.09 0.12 -0.18 -0.07 -0.34 0.00 0.00 178.44 177.88 1xxt h LEU 32 N 0.22 0.00 0.03 2.25 3.38 -0.91 -1.10 115.31 119.18 1xxt h LEU 32 Ca 0.08 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.85 1xxt h LEU 32 Cb 0.01 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.74 1xxt h LEU 32 CO -0.05 0.18 -1.08 0.58 0.09 0.00 0.00 178.44 178.17 1xxt h VAL 33 N 0.00 1.10 -0.17 1.22 2.07 -0.90 -3.26 116.25 116.31 1xxt h VAL 33 Ca -0.00 -2.27 -0.18 0.00 0.82 0.00 0.00 66.70 65.07 1xxt h VAL 33 Cb 0.49 2.57 -0.00 0.00 -1.52 0.00 0.00 31.29 32.83 1xxt h VAL 33 CO 0.02 0.48 -0.63 0.58 0.02 0.00 0.00 177.57 178.05 1xxt h VAL 34 N -0.80 1.32 -2.46 2.57 2.07 -0.42 -3.36 116.25 115.17 1xxt h VAL 34 Ca -0.27 -1.90 -0.60 0.00 0.82 0.00 0.00 66.70 64.75 1xxt h VAL 34 Cb 1.38 1.87 -0.41 0.00 -1.52 0.00 0.00 31.29 32.60 1xxt h VAL 34 CO -0.10 0.59 -0.71 -1.22 0.02 0.00 0.00 177.57 176.15 1xxt n TYR 35 N -3.93 2.36 0.26 1.57 4.01 -0.42 -4.96 117.16 116.05 1xxt n TYR 35 Ca -0.04 -4.01 0.17 0.00 -0.16 0.00 0.00 57.90 53.86 1xxt n TYR 35 Cb 0.65 -0.45 0.81 0.00 -0.31 0.00 0.00 39.34 40.05 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 4.70 0.00 0.00 -0.72 0.13 -1.72 0.15 132.00 134.54 1xxt h PRO 36 Ca 0.17 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.28 1xxt h PRO 36 Cb 0.75 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.88 1xxt h PRO 36 CO 0.69 0.00 -0.11 0.11 -0.23 0.00 0.00 178.00 178.45 1xxt h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -1.53 115.95 114.16 1xxt h TRP 37 Ca 0.06 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.04 1xxt h TRP 37 Cb 0.74 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.98 1xxt h TRP 37 CO 0.00 0.11 0.00 0.25 0.09 0.00 0.00 178.44 178.89 1xxt n THR 38 N -3.67 1.16 0.38 0.12 -2.24 0.53 -1.91 114.28 108.64 1xxt n THR 38 Ca -0.02 0.36 0.12 0.00 -2.27 0.00 0.00 64.05 62.25 1xxt n THR 38 Cb 0.23 -1.25 0.51 0.00 -2.10 0.00 0.00 70.33 67.71 1xxt n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1xxt n GLN 39 N -1.81 0.20 -0.08 -0.78 6.02 -0.57 -3.17 117.38 117.19 1xxt n GLN 39 Ca 0.02 0.44 0.26 0.00 -0.01 0.00 0.00 57.00 57.71 1xxt n GLN 39 Cb 0.13 -1.90 0.72 0.00 1.02 0.00 0.00 30.24 30.21 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 0.00 -1.09 0.11 -1.59 -0.19 114.38 111.62 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 0.35 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.43 1xxt h ARG 40 CO 0.00 0.00 -0.44 1.19 0.10 0.00 0.00 179.97 180.82 1xxt n PHE 41 N -3.98 0.07 -2.05 4.08 3.01 -1.19 -4.34 117.46 113.05 1xxt n PHE 41 Ca 0.15 0.02 -0.26 0.00 1.01 0.00 0.00 57.45 58.37 1xxt n PHE 41 Cb 0.87 -0.33 0.02 0.00 -0.01 0.00 0.00 39.48 40.03 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 -1.57 2.92 0.32 1.38 3.01 -0.08 -4.78 117.46 118.66 1xxt n PHE 42 Ca 0.05 -2.46 0.15 0.00 1.01 0.00 0.00 57.45 56.21 1xxt n PHE 42 Cb 0.35 -0.39 0.64 0.00 -0.01 0.00 0.00 39.48 40.07 1xxt n PHE 42 CO 0.00 0.00 0.00 1.05 1.01 0.00 0.00 176.76 178.82 1xxt h GLU 43 N 2.26 0.00 -0.01 -1.08 4.11 -1.76 -1.96 114.58 116.15 1xxt h GLU 43 Ca 0.38 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.81 1xxt h GLU 43 Cb 1.34 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.59 1xxt h GLU 43 CO 0.86 0.00 -0.01 -1.13 0.07 0.00 0.00 179.01 178.80 1xxt n SER 44 N -2.64 1.00 0.02 3.06 3.41 -1.26 -3.68 113.62 113.52 1xxt n SER 44 Ca 0.01 -1.31 0.13 0.00 -0.26 0.00 0.00 58.87 57.43 1xxt n SER 44 Cb 0.23 0.00 0.39 0.00 -0.26 0.00 0.00 64.21 64.56 1xxt n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1xxt n PHE 45 N -0.23 0.17 -1.65 7.33 0.99 -0.73 -5.04 117.46 118.29 1xxt n PHE 45 Ca 0.20 0.05 0.00 0.00 -0.00 0.00 0.00 57.45 57.70 1xxt n PHE 45 Cb 0.28 -0.47 0.00 0.00 -1.00 0.00 0.00 39.48 38.29 1xxt n PHE 45 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 1xxt n GLY 46 N 1.46 0.69 3.63 1.37 0.00 -1.24 -4.82 105.19 106.28 1xxt n GLY 46 Ca 0.06 -1.36 -0.43 0.00 0.00 0.00 0.00 46.02 44.29 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 6.33 -0.06 1.61 3.68 -1.26 -4.82 116.67 118.15 1xxt s ASP 47 Ca 0.00 1.65 0.08 0.00 2.13 0.00 0.00 52.55 56.41 1xxt s ASP 47 Cb 0.00 -2.53 0.13 0.00 -1.45 0.00 0.00 42.92 39.07 1xxt s ASP 47 CO 0.00 -1.30 1.06 0.18 0.13 0.00 0.00 175.17 175.24 1xxt n LEU 48 N 8.61 1.05 0.24 -1.34 4.77 -1.26 -4.26 117.00 124.82 1xxt n LEU 48 Ca 0.19 -1.92 0.07 0.00 -0.03 0.00 0.00 56.01 54.33 1xxt n LEU 48 Cb 0.45 -0.19 0.58 0.00 -2.33 0.00 0.00 43.42 41.93 1xxt n LEU 48 CO 0.65 0.45 0.96 0.77 -1.33 0.00 0.00 177.39 178.90 1xxt h SER 49 N 0.00 0.00 -5.13 -1.43 4.64 -1.90 -3.43 113.55 106.29 1xxt h SER 49 Ca 0.00 0.00 -0.26 0.00 -0.47 0.00 0.00 61.79 61.06 1xxt h SER 49 Cb 1.21 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.15 1xxt h SER 49 CO 0.00 0.12 -0.63 0.42 -0.87 0.00 0.00 176.83 175.87 1xxt s THR 50 N -4.71 0.25 0.25 2.95 -4.23 -1.26 -5.02 115.64 103.88 1xxt s THR 50 Ca -0.04 -1.98 -0.04 0.00 -1.18 0.00 0.00 61.69 58.45 1xxt s THR 50 Cb 0.16 -2.40 0.25 0.00 1.34 0.00 0.00 72.50 71.84 1xxt s THR 50 CO 0.67 -0.15 1.88 -0.65 -0.54 0.00 0.00 174.62 175.84 1xxt h PRO 51 N 2.61 1.12 -0.24 3.99 0.11 -1.99 -1.70 132.00 135.91 1xxt h PRO 51 Ca -0.37 -0.07 -0.14 0.00 0.11 0.00 0.00 66.00 65.54 1xxt h PRO 51 Cb 1.23 -0.25 -0.01 0.00 0.11 0.00 0.00 31.00 32.08 1xxt h PRO 51 CO 0.57 0.74 -0.43 -0.44 -0.21 0.00 0.00 178.00 178.24 1xxt h ASP 52 N 1.15 0.61 -0.52 -2.05 3.32 -1.97 -0.91 116.42 116.05 1xxt h ASP 52 Ca 0.40 -0.28 -0.02 0.00 0.02 0.00 0.00 57.03 57.15 1xxt h ASP 52 Cb 0.09 -0.17 -0.03 0.00 0.22 0.00 0.00 39.33 39.44 1xxt h ASP 52 CO -0.15 0.96 0.26 0.00 -1.72 0.00 0.00 179.24 178.59 1xxt h ALA 53 N 1.07 1.42 0.13 3.45 0.00 -1.69 -2.28 119.26 121.35 1xxt h ALA 53 Ca 0.04 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 1xxt h ALA 53 Cb 0.94 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.50 1xxt h ALA 53 CO 0.08 0.46 -0.06 0.28 0.00 0.00 0.00 179.25 180.01 1xxt h VAL 54 N 0.78 0.26 -0.67 0.00 2.07 -1.01 -3.03 116.25 114.65 1xxt h VAL 54 Ca 0.19 -1.02 0.12 0.00 0.82 0.00 0.00 66.70 66.82 1xxt h VAL 54 Cb 0.09 0.46 -0.04 0.00 -1.52 0.00 0.00 31.29 30.28 1xxt h VAL 54 CO -0.02 0.08 0.45 0.24 0.02 0.00 0.00 177.57 178.33 1xxt h MET 55 N -1.02 0.39 -0.01 1.57 2.07 -1.19 -2.65 114.93 114.09 1xxt h MET 55 Ca -0.02 -0.02 0.00 0.00 -2.07 0.00 0.00 59.70 57.59 1xxt h MET 55 Cb 0.27 -0.09 0.00 0.00 -1.87 0.00 0.00 31.60 29.91 1xxt h MET 55 CO 0.03 0.26 -0.69 0.41 1.07 0.00 0.00 176.91 177.99 1xxt n GLY 56 N -1.52 -0.62 3.65 8.32 0.00 -0.86 -4.83 105.19 109.33 1xxt n GLY 56 Ca 0.12 -0.57 -0.43 0.00 0.00 0.00 0.00 46.02 45.14 1xxt n GLY 56 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1xxt n ASN 57 N -0.89 3.98 -0.01 1.61 2.85 -1.00 -4.88 115.26 116.92 1xxt n ASN 57 Ca 0.07 0.80 0.11 0.00 -0.11 0.00 0.00 54.58 55.44 1xxt n ASN 57 Cb 0.38 -1.52 0.52 0.00 1.24 0.00 0.00 39.78 40.40 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 11.23 0.34 -0.36 1.20 0.13 -1.91 -1.54 132.00 141.08 1xxt h PRO 58 Ca -0.48 -0.02 -0.16 0.00 -0.87 0.00 0.00 66.00 64.46 1xxt h PRO 58 Cb 1.24 -0.08 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 1xxt h PRO 58 CO 0.94 0.22 -0.42 0.87 -0.23 0.00 0.00 178.00 179.39 1xxt h LYS 59 N 0.35 0.91 -0.59 0.86 1.57 -1.89 -2.28 116.57 115.49 1xxt h LYS 59 Ca 0.21 -0.50 -0.08 0.00 -1.87 0.00 0.00 60.65 58.42 1xxt h LYS 59 Cb 0.40 0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.71 1xxt h LYS 59 CO -0.05 1.15 0.07 0.28 -0.57 0.00 0.00 179.45 180.33 1xxt h VAL 60 N 0.74 1.26 -0.73 0.50 2.07 -1.67 -0.77 116.25 117.65 1xxt h VAL 60 Ca 0.05 -1.04 -0.05 0.00 0.82 0.00 0.00 66.70 66.49 1xxt h VAL 60 Cb 1.01 0.77 -0.03 0.00 -1.52 0.00 0.00 31.29 31.52 1xxt h VAL 60 CO 0.10 0.38 0.28 0.11 0.02 0.00 0.00 177.57 178.46 1xxt h LYS 61 N 0.90 1.10 -0.26 1.57 1.57 -1.23 0.97 116.57 121.19 1xxt h LYS 61 Ca 0.18 -0.21 -0.10 0.00 -1.87 0.00 0.00 60.65 58.65 1xxt h LYS 61 Cb 0.46 -0.17 -0.00 0.00 0.08 0.00 0.00 32.23 32.59 1xxt h LYS 61 CO 0.02 0.91 -0.23 0.00 -0.57 0.00 0.00 179.45 179.58 1xxt h ALA 62 N 1.14 0.38 -0.41 3.86 0.00 -1.29 -2.33 119.26 120.60 1xxt h ALA 62 Ca 0.24 -0.37 -0.05 0.00 0.00 0.00 0.00 54.91 54.73 1xxt h ALA 62 Cb 0.23 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1xxt h ALA 62 CO -0.02 0.34 0.05 1.25 0.00 0.00 0.00 179.25 180.88 1xxt h HIS 63 N 0.34 0.74 -0.98 0.00 -0.00 -1.00 -2.44 115.15 111.80 1xxt h HIS 63 Ca 0.05 -0.11 0.10 0.00 -0.00 0.00 0.00 60.37 60.41 1xxt h HIS 63 Cb 0.78 -0.20 -0.08 0.00 -0.00 0.00 0.00 27.41 27.91 1xxt h HIS 63 CO 0.07 0.72 0.62 0.78 -0.00 0.00 0.00 177.93 180.12 1xxt h GLY 64 N 0.54 1.56 1.41 5.26 0.00 -0.75 -0.18 103.07 110.90 1xxt h GLY 64 Ca 0.12 -0.43 -0.12 0.00 0.00 0.00 0.00 47.33 46.91 1xxt h GLY 64 CO 0.01 0.21 -0.29 1.70 0.00 0.00 0.00 176.54 178.17 1xxt h LYS 65 N 1.02 0.67 0.24 4.80 3.64 -1.27 -1.34 116.57 124.34 1xxt h LYS 65 Ca 0.47 -0.29 -0.01 0.00 -1.27 0.00 0.00 60.65 59.54 1xxt h LYS 65 Cb 0.38 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.18 1xxt h LYS 65 CO -0.24 0.88 -0.12 -0.22 -2.27 0.00 0.00 179.45 177.49 1xxt h LYS 66 N 0.58 -0.31 -0.14 1.90 3.64 -0.76 0.43 116.57 121.91 1xxt h LYS 66 Ca 0.07 0.02 0.03 0.00 -1.27 0.00 0.00 60.65 59.51 1xxt h LYS 66 Cb 0.78 0.07 -0.04 0.00 -0.41 0.00 0.00 32.23 32.64 1xxt h LYS 66 CO 0.06 -0.02 -0.08 0.28 -2.27 0.00 0.00 179.45 177.42 1xxt h VAL 67 N -0.60 0.75 0.00 2.00 2.07 -1.04 -1.49 116.25 117.94 1xxt h VAL 67 Ca -0.03 0.00 -0.05 0.00 0.82 0.00 0.00 66.70 67.43 1xxt h VAL 67 Cb 0.44 0.75 -0.01 0.00 -1.52 0.00 0.00 31.29 30.95 1xxt h VAL 67 CO 0.05 0.00 -0.25 -0.07 0.02 0.00 0.00 177.57 177.33 1xxt h LEU 68 N -0.07 0.00 -0.04 2.57 3.38 -1.24 -1.71 115.31 118.20 1xxt h LEU 68 Ca 0.08 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.05 1xxt h LEU 68 Cb 0.19 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.94 1xxt h LEU 68 CO -0.19 0.25 0.01 1.23 0.09 0.00 0.00 178.44 179.83 1xxt h GLY 69 N 1.73 0.07 1.45 0.83 0.00 -0.04 0.10 103.07 107.21 1xxt h GLY 69 Ca -0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 47.33 47.27 1xxt h GLY 69 CO 0.03 0.04 0.27 0.00 0.00 0.00 0.00 176.54 176.88 1xxt h ALA 70 N 0.79 1.49 -0.30 3.60 0.00 -1.00 -2.39 119.26 121.45 1xxt h ALA 70 Ca 0.01 -0.10 -0.10 0.00 0.00 0.00 0.00 54.91 54.72 1xxt h ALA 70 Cb 0.23 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1xxt h ALA 70 CO 0.00 0.42 -0.21 0.35 0.00 0.00 0.00 179.25 179.81 1xxt h PHE 71 N 0.73 0.79 -0.80 0.00 3.57 -1.05 -2.65 116.94 117.54 1xxt h PHE 71 Ca 0.19 -0.22 -0.00 0.00 3.53 0.00 0.00 57.97 61.47 1xxt h PHE 71 Cb 0.05 -0.18 -0.04 0.00 2.79 0.00 0.00 35.95 38.58 1xxt h PHE 71 CO 0.00 0.93 0.49 0.77 -2.23 0.00 0.00 178.31 178.27 1xxt h SER 72 N 0.43 0.95 -0.82 0.41 0.02 -0.32 -0.99 113.55 113.22 1xxt h SER 72 Ca 0.06 -0.05 -0.01 0.00 -0.84 0.00 0.00 61.79 60.95 1xxt h SER 72 Cb 0.76 -0.24 -0.04 0.00 0.14 0.00 0.00 62.40 63.02 1xxt h SER 72 CO 0.06 0.72 0.47 0.44 -1.14 0.00 0.00 176.83 177.37 1xxt h ASP 73 N 1.09 1.02 -0.58 3.07 5.19 -1.26 -1.93 116.42 123.03 1xxt h ASP 73 Ca 0.29 -0.08 0.04 0.00 -0.62 0.00 0.00 57.03 56.66 1xxt h ASP 73 Cb -0.06 -0.26 -0.03 0.00 0.18 0.00 0.00 39.33 39.16 1xxt h ASP 73 CO -0.06 0.81 0.38 1.23 -3.12 0.00 0.00 179.24 178.49 1xxt h GLY 74 N 1.18 0.75 2.00 2.75 0.00 -0.85 -1.68 103.07 107.21 1xxt h GLY 74 Ca 0.29 -0.25 0.00 0.00 0.00 0.00 0.00 47.33 47.37 1xxt h GLY 74 CO -0.05 0.21 0.00 1.04 0.00 0.00 0.00 176.54 177.74 1xxt n LEU 75 N -4.47 0.46 -0.80 3.11 4.77 -0.73 -1.85 117.00 117.50 1xxt n LEU 75 Ca 0.07 0.63 0.11 0.00 -0.03 0.00 0.00 56.01 56.80 1xxt n LEU 75 Cb 0.16 -0.60 0.07 0.00 -2.33 0.00 0.00 43.42 40.73 1xxt n LEU 75 CO 0.35 -0.56 0.53 0.00 -1.33 0.00 0.00 177.39 176.38 1xxt n ALA 76 N -1.70 2.76 -2.61 -1.18 0.00 -0.63 -4.30 120.51 112.85 1xxt n ALA 76 Ca 0.02 -0.67 -0.09 0.00 0.00 0.00 0.00 53.44 52.70 1xxt n ALA 76 Cb 0.17 -0.78 0.04 0.00 0.00 0.00 0.00 19.45 18.88 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 0.93 1.71 0.17 0.00 8.25 -0.77 -4.88 115.22 120.63 1xxt n HIS 77 Ca 0.12 -2.33 0.11 0.00 -0.26 0.00 0.00 57.72 55.36 1xxt n HIS 77 Cb 0.54 -0.27 0.58 0.00 1.12 0.00 0.00 29.99 31.97 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 -0.52 0.55 0.03 2.41 7.94 -1.13 -0.50 117.00 125.78 1xxt n LEU 78 Ca 0.18 0.75 -0.07 0.00 -1.11 0.00 0.00 56.01 55.75 1xxt n LEU 78 Cb 0.83 -0.81 -0.13 0.00 0.53 0.00 0.00 43.42 43.84 1xxt n LEU 78 CO 0.19 -0.94 -0.11 -0.78 -1.11 0.00 0.00 177.39 174.64 1xxt h ASP 79 N 0.00 0.00 -1.83 1.96 -0.00 -1.90 -3.41 116.42 111.25 1xxt h ASP 79 Ca 0.00 0.00 -0.51 0.00 -0.00 0.00 0.00 57.03 56.52 1xxt h ASP 79 Cb 0.05 0.00 -0.37 0.00 -0.00 0.00 0.00 39.33 39.01 1xxt h ASP 79 CO 0.00 0.99 -1.07 -3.20 -0.00 0.00 0.00 179.24 175.96 1xxt n ASN 80 N -3.23 0.05 -0.09 2.28 5.15 0.35 -4.96 115.26 114.80 1xxt n ASN 80 Ca -0.06 -2.82 -0.13 0.00 -0.60 0.00 0.00 54.58 50.97 1xxt n ASN 80 Cb 0.98 -0.42 -0.04 0.00 -0.53 0.00 0.00 39.78 39.77 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 3.78 0.65 -0.64 1.20 3.38 -1.76 -1.22 115.31 120.70 1xxt h LEU 81 Ca 0.06 -0.45 0.07 0.00 0.09 0.00 0.00 57.88 57.66 1xxt h LEU 81 Cb 0.91 -0.18 -0.06 0.00 0.09 0.00 0.00 40.66 41.42 1xxt h LEU 81 CO 0.45 0.96 0.31 0.11 0.09 0.00 0.00 178.44 180.37 1xxt h LYS 82 N 0.35 0.55 0.22 1.13 1.57 -1.90 0.35 116.57 118.84 1xxt h LYS 82 Ca 0.05 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 1xxt h LYS 82 Cb 0.75 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.94 1xxt h LYS 82 CO 0.05 0.36 -0.11 0.78 -0.57 0.00 0.00 179.45 179.97 1xxt h GLY 83 N 0.57 -0.31 0.42 3.86 0.00 -1.92 -2.11 103.07 103.57 1xxt h GLY 83 Ca 0.30 0.11 0.08 0.00 0.00 0.00 0.00 47.33 47.82 1xxt h GLY 83 CO -0.23 -0.11 0.11 -0.84 0.00 0.00 0.00 176.54 175.47 1xxt h THR 84 N -0.38 0.75 -0.21 4.70 2.02 -0.53 -2.96 112.91 116.31 1xxt h THR 84 Ca -0.03 -0.09 0.00 0.00 0.77 0.00 0.00 66.41 67.06 1xxt h THR 84 Cb 0.29 0.48 0.00 0.00 -1.74 0.00 0.00 68.15 67.18 1xxt h THR 84 CO 0.05 0.05 0.00 0.49 0.37 0.00 0.00 175.52 176.48 1xxt n PHE 85 N -5.09 0.27 -0.04 3.16 3.01 0.12 -4.60 117.46 114.29 1xxt n PHE 85 Ca 0.05 -0.13 -0.08 0.00 1.01 0.00 0.00 57.45 58.29 1xxt n PHE 85 Cb 0.22 0.00 -0.03 0.00 -0.01 0.00 0.00 39.48 39.67 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 4.08 0.13 -0.16 4.37 0.00 -1.20 0.25 119.26 126.74 1xxt h ALA 86 Ca 0.00 0.08 -0.11 0.00 0.00 0.00 0.00 54.91 54.88 1xxt h ALA 86 Cb 0.55 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 1xxt h ALA 86 CO 0.00 -0.47 -0.38 1.79 0.00 0.00 0.00 179.25 180.19 1xxt h THR 87 N 0.00 1.30 -0.44 0.00 1.35 -1.83 -1.45 112.91 111.84 1xxt h THR 87 Ca 0.10 -1.47 -0.11 0.00 -0.55 0.00 0.00 66.41 64.37 1xxt h THR 87 Cb 0.15 1.59 -0.01 0.00 -1.73 0.00 0.00 68.15 68.15 1xxt h THR 87 CO -0.21 0.45 -0.17 0.25 -0.25 0.00 0.00 175.52 175.59 1xxt h LEU 88 N 0.29 0.91 -0.29 3.87 5.85 -1.80 -1.14 115.31 123.00 1xxt h LEU 88 Ca 0.03 -0.39 0.01 0.00 0.84 0.00 0.00 57.88 58.37 1xxt h LEU 88 Cb 0.80 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.56 1xxt h LEU 88 CO 0.06 1.09 0.18 -1.28 -0.34 0.00 0.00 178.44 178.16 1xxt h SER 89 N 0.72 0.31 -0.64 1.25 0.87 -0.23 -0.31 113.55 115.51 1xxt h SER 89 Ca 0.10 -0.00 0.02 0.00 -1.23 0.00 0.00 61.79 60.68 1xxt h SER 89 Cb 0.73 -0.07 -0.04 0.00 -0.44 0.00 0.00 62.40 62.58 1xxt h SER 89 CO 0.06 0.22 0.41 -0.33 -0.53 0.00 0.00 176.83 176.66 1xxt h GLU 90 N 0.37 0.81 -0.18 2.24 5.08 -1.06 -2.26 114.58 119.58 1xxt h GLU 90 Ca 0.11 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.42 1xxt h GLU 90 Cb -0.02 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.04 1xxt h GLU 90 CO -0.04 0.53 0.09 1.25 -1.00 0.00 0.00 179.01 179.85 1xxt h LEU 91 N 0.83 0.22 -1.26 1.33 5.85 -0.85 -0.46 115.31 120.98 1xxt h LEU 91 Ca 0.24 -0.10 0.02 0.00 0.84 0.00 0.00 57.88 58.89 1xxt h LEU 91 Cb -0.05 -0.06 -0.04 0.00 0.37 0.00 0.00 40.66 40.88 1xxt h LEU 91 CO -0.07 0.26 0.51 0.45 -0.34 0.00 0.00 178.44 179.25 1xxt h HIS 92 N 0.17 0.95 0.10 1.25 3.86 -0.87 0.66 115.15 121.28 1xxt h HIS 92 Ca 0.06 0.02 -0.01 0.00 -1.16 0.00 0.00 60.37 59.29 1xxt h HIS 92 Cb 0.09 -0.32 0.00 0.00 1.06 0.00 0.00 27.41 28.24 1xxt h HIS 92 CO -0.03 0.57 -0.05 0.00 0.86 0.00 0.00 177.93 179.28 1xxt h ASP 94 N -0.35 0.37 0.00 0.00 3.32 -1.12 -2.83 116.42 115.82 1xxt h ASP 94 Ca -0.01 -0.21 -0.37 0.00 0.02 0.00 0.00 57.03 56.46 1xxt h ASP 94 Cb 0.11 -0.11 -0.06 0.00 0.22 0.00 0.00 39.33 39.49 1xxt h ASP 94 CO 0.02 0.87 -2.25 0.29 -1.72 0.00 0.00 179.24 176.45 1xxt n LYS 95 N -3.91 0.48 0.06 3.56 4.01 0.13 -4.73 118.16 117.76 1xxt n LYS 95 Ca -0.03 0.20 -0.04 0.00 -0.51 0.00 0.00 58.31 57.93 1xxt n LYS 95 Cb 0.61 -1.31 -0.09 0.00 -0.51 0.00 0.00 35.03 33.74 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 -0.74 0.00 -1.59 -0.35 3.38 -1.34 -3.49 115.31 111.18 1xxt h LEU 96 Ca -0.56 0.00 -0.37 0.00 0.09 0.00 0.00 57.88 57.04 1xxt h LEU 96 Cb 1.52 0.00 0.12 0.00 0.09 0.00 0.00 40.66 42.39 1xxt h LEU 96 CO -0.32 0.85 -0.78 1.41 0.09 0.00 0.00 178.44 179.68 1xxt n HIS 97 N -3.23 -2.17 -3.31 1.13 8.25 0.89 -4.97 115.22 111.80 1xxt n HIS 97 Ca -0.03 0.91 -0.41 0.00 -0.26 0.00 0.00 57.72 57.94 1xxt n HIS 97 Cb 0.90 -4.82 -0.08 0.00 1.12 0.00 0.00 29.99 27.10 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 -3.45 5.09 0.14 1.59 1.01 -0.41 -5.02 120.40 119.35 1xxt s VAL 98 Ca 0.08 0.37 -0.32 0.00 0.00 0.00 0.00 61.98 62.11 1xxt s VAL 98 Cb -0.04 -3.86 -0.12 0.00 0.00 0.00 0.00 36.38 32.36 1xxt s VAL 98 CO 0.76 -0.08 1.75 -0.67 0.00 0.00 0.00 175.10 176.86 1xxt n ASP 99 N 5.55 3.74 0.27 3.32 4.64 -1.26 -4.74 116.55 128.07 1xxt n ASP 99 Ca -0.07 1.03 0.17 0.00 -1.38 0.00 0.00 54.79 54.54 1xxt n ASP 99 Cb 0.49 -1.51 0.89 0.00 -1.04 0.00 0.00 41.12 39.95 1xxt n ASP 99 CO 0.00 0.00 0.00 -0.65 -0.82 0.00 0.00 177.20 175.73 1xxt h PRO 100 N 7.46 0.00 -0.02 -0.67 0.11 -1.96 -1.54 132.00 135.37 1xxt h PRO 100 Ca -0.45 0.00 0.01 0.00 0.11 0.00 0.00 66.00 65.66 1xxt h PRO 100 Cb 1.23 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.34 1xxt h PRO 100 CO 0.94 0.00 0.02 1.49 -0.21 0.00 0.00 178.00 180.23 1xxt h GLU 101 N 0.00 0.00 -0.92 1.05 4.57 -1.98 -0.89 114.58 116.41 1xxt h GLU 101 Ca 0.00 0.00 0.07 0.00 -1.18 0.00 0.00 59.36 58.25 1xxt h GLU 101 Cb 0.17 0.00 -0.06 0.00 -0.16 0.00 0.00 28.75 28.70 1xxt h GLU 101 CO 0.00 0.00 0.60 -0.91 -1.18 0.00 0.00 179.01 177.52 1xxt h ASN 102 N 0.00 0.92 -0.24 1.04 -0.26 -1.64 -0.22 115.58 115.18 1xxt h ASN 102 Ca 0.01 0.01 -0.06 0.00 -0.56 0.00 0.00 56.30 55.70 1xxt h ASN 102 Cb 0.04 -0.19 -0.02 0.00 -1.06 0.00 0.00 38.32 37.10 1xxt h ASN 102 CO -0.00 0.59 -0.03 -0.26 -1.06 0.00 0.00 177.43 176.66 1xxt h PHE 103 N 1.05 0.60 -0.01 1.19 0.04 -1.35 -0.24 116.94 118.22 1xxt h PHE 103 Ca 0.40 -0.07 -0.25 0.00 2.80 0.00 0.00 57.97 60.85 1xxt h PHE 103 Cb 0.21 -0.17 0.01 0.00 2.20 0.00 0.00 35.95 38.21 1xxt h PHE 103 CO -0.00 0.60 -0.98 0.00 -0.60 0.00 0.00 178.31 177.32 1xxt h ARG 104 N 0.54 0.60 -0.10 1.51 3.08 -1.05 -2.26 114.38 116.70 1xxt h ARG 104 Ca 0.11 -0.63 0.00 0.00 0.07 0.00 0.00 59.98 59.53 1xxt h ARG 104 Cb 0.40 0.18 -0.01 0.00 0.08 0.00 0.00 29.97 30.61 1xxt h ARG 104 CO 0.02 1.24 0.06 -0.07 -1.07 0.00 0.00 179.97 180.14 1xxt h LEU 105 N 0.35 0.09 -0.99 3.04 3.38 -1.01 -1.40 115.31 118.77 1xxt h LEU 105 Ca -0.10 -0.00 0.08 0.00 0.09 0.00 0.00 57.88 57.94 1xxt h LEU 105 Cb 1.63 -0.02 -0.07 0.00 0.09 0.00 0.00 40.66 42.29 1xxt h LEU 105 CO 0.19 0.07 0.63 0.25 0.09 0.00 0.00 178.44 179.67 1xxt h LEU 106 N 0.12 0.99 -0.36 1.67 5.85 -1.05 -1.14 115.31 121.40 1xxt h LEU 106 Ca 0.04 0.02 0.03 0.00 0.84 0.00 0.00 57.88 58.81 1xxt h LEU 106 Cb -0.01 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 40.80 1xxt h LEU 106 CO -0.02 0.61 0.15 1.23 -0.34 0.00 0.00 178.44 180.08 1xxt h GLY 107 N 1.12 0.47 0.99 3.75 0.00 -0.77 0.11 103.07 108.74 1xxt h GLY 107 Ca 0.44 -0.10 -0.03 0.00 0.00 0.00 0.00 47.33 47.64 1xxt h GLY 107 CO -0.19 0.06 0.28 3.43 0.00 0.00 0.00 176.54 180.12 1xxt h ASN 108 N 0.32 0.81 -0.49 0.19 2.35 -0.48 -1.96 115.58 116.32 1xxt h ASN 108 Ca 0.16 -0.14 0.00 0.00 -0.55 0.00 0.00 56.30 55.77 1xxt h ASN 108 Cb 0.10 -0.21 -0.02 0.00 0.05 0.00 0.00 38.32 38.24 1xxt h ASN 108 CO -0.13 0.72 0.31 0.58 -1.65 0.00 0.00 177.43 177.26 1xxt h VAL 109 N 0.84 1.14 -0.58 2.81 2.07 -0.91 -2.25 116.25 119.37 1xxt h VAL 109 Ca 0.21 -0.27 0.04 0.00 0.82 0.00 0.00 66.70 67.50 1xxt h VAL 109 Cb 0.14 0.44 -0.05 0.00 -1.52 0.00 0.00 31.29 30.30 1xxt h VAL 109 CO -0.02 0.13 0.32 0.25 0.02 0.00 0.00 177.57 178.26 1xxt h LEU 110 N 0.66 0.47 -0.86 2.57 5.85 -0.49 0.05 115.31 123.57 1xxt h LEU 110 Ca 0.18 0.02 0.04 0.00 0.84 0.00 0.00 57.88 58.96 1xxt h LEU 110 Cb -0.05 -0.07 -0.05 0.00 0.37 0.00 0.00 40.66 40.86 1xxt h LEU 110 CO -0.04 0.32 0.55 0.58 -0.34 0.00 0.00 178.44 179.51 1xxt h VAL 111 N 0.60 1.12 -0.67 1.05 2.07 -1.06 0.11 116.25 119.48 1xxt h VAL 111 Ca 0.25 -0.36 -0.07 0.00 0.82 0.00 0.00 66.70 67.33 1xxt h VAL 111 Cb 0.12 -0.03 -0.03 0.00 -1.52 0.00 0.00 31.29 29.84 1xxt h VAL 111 CO -0.15 0.19 0.13 0.00 0.02 0.00 0.00 177.57 177.76 1xxt h VAL 113 N 1.02 1.21 -0.32 0.00 2.07 -0.12 0.18 116.25 120.29 1xxt h VAL 113 Ca 0.21 -0.59 -0.07 0.00 0.82 0.00 0.00 66.70 67.07 1xxt h VAL 113 Cb 0.42 0.54 -0.02 0.00 -1.52 0.00 0.00 31.29 30.71 1xxt h VAL 113 CO 0.01 0.24 -0.10 -0.07 0.02 0.00 0.00 177.57 177.67 1xxt h LEU 114 N 0.78 0.53 -0.33 2.57 3.38 -0.63 -1.10 115.31 120.51 1xxt h LEU 114 Ca 0.20 -0.13 -0.13 0.00 0.09 0.00 0.00 57.88 57.91 1xxt h LEU 114 Cb 0.12 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 1xxt h LEU 114 CO -0.02 0.67 -0.29 0.00 0.09 0.00 0.00 178.44 178.89 1xxt h ALA 115 N 1.39 0.48 -0.43 1.53 0.00 -0.70 -0.95 119.26 120.57 1xxt h ALA 115 Ca 0.10 -0.41 0.04 0.00 0.00 0.00 0.00 54.91 54.64 1xxt h ALA 115 Cb 0.48 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.13 1xxt h ALA 115 CO 0.03 0.50 0.20 1.25 0.00 0.00 0.00 179.25 181.22 1xxt h HIS 116 N 0.54 0.36 -0.04 0.00 -0.00 -0.24 -0.76 115.15 115.02 1xxt h HIS 116 Ca 0.06 0.02 -0.07 0.00 -0.00 0.00 0.00 60.37 60.38 1xxt h HIS 116 Cb 0.86 -0.10 0.00 0.00 -0.00 0.00 0.00 27.41 28.17 1xxt h HIS 116 CO 0.07 0.18 -0.24 0.45 -0.00 0.00 0.00 177.93 178.38 1xxt h HIS 117 N 0.40 0.31 -0.00 5.26 -0.00 -1.18 -3.37 115.15 116.58 1xxt h HIS 117 Ca 0.19 -0.15 0.00 0.00 -0.00 0.00 0.00 60.37 60.41 1xxt h HIS 117 Cb 0.11 -0.05 0.00 0.00 -0.00 0.00 0.00 27.41 27.48 1xxt h HIS 117 CO -0.11 0.88 -0.56 1.19 -0.00 0.00 0.00 177.93 179.33 1xxt n PHE 118 N -4.51 0.00 -0.47 2.45 3.01 -0.37 -5.02 117.46 112.54 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 0.47 -0.17 0.00 0.00 -0.01 0.00 0.00 39.48 39.77 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 1.47 3.01 0.34 1.37 0.00 -0.29 -1.63 105.19 109.45 1xxt n GLY 119 Ca 0.06 -0.09 0.18 0.00 0.00 0.00 0.00 46.02 46.17 1xxt n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1xxt h LYS 120 N 0.00 0.00 0.00 1.61 -0.00 -1.96 -0.28 116.57 115.94 1xxt h LYS 120 Ca 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 60.65 60.63 1xxt h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32.23 32.23 1xxt h LYS 120 CO 0.00 0.00 -0.10 1.49 -0.00 0.00 0.00 179.45 180.84 1xxt h GLU 121 N 0.00 0.00 -3.82 0.07 4.81 -1.70 -3.27 114.58 110.66 1xxt h GLU 121 Ca 0.05 0.00 -0.75 0.00 -0.13 0.00 0.00 59.36 58.53 1xxt h GLU 121 Cb 0.46 0.00 -0.16 0.00 0.63 0.00 0.00 28.75 29.68 1xxt h GLU 121 CO -0.00 0.10 1.87 0.34 -0.73 0.00 0.00 179.01 180.59 1xxt n PHE 122 N -3.31 3.44 -1.15 0.92 7.35 -0.12 -4.94 117.46 119.66 1xxt n PHE 122 Ca -0.00 -2.93 -0.31 0.00 -0.76 0.00 0.00 57.45 53.45 1xxt n PHE 122 Cb 0.31 -2.01 0.11 0.00 0.35 0.00 0.00 39.48 38.23 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 0.70 3.04 0.21 -2.13 -4.23 -1.24 -4.74 115.64 107.26 1xxt s THR 123 Ca 0.40 0.34 -0.14 0.00 -1.18 0.00 0.00 61.69 61.11 1xxt s THR 123 Cb 0.07 -2.73 0.23 0.00 1.34 0.00 0.00 72.50 71.41 1xxt s THR 123 CO 0.00 -0.44 1.62 -0.65 -0.54 0.00 0.00 174.62 174.61 1xxt h PRO 124 N -1.26 -0.03 0.00 3.99 0.11 -1.94 0.14 132.00 133.01 1xxt h PRO 124 Ca -0.43 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.63 1xxt h PRO 124 Cb 1.24 0.01 -0.01 0.00 0.11 0.00 0.00 31.00 32.35 1xxt h PRO 124 CO 0.49 -0.02 -0.21 -1.00 -0.21 0.00 0.00 178.00 177.05 1xxt h PRO 125 N -0.03 0.00 -0.01 1.05 0.14 -1.99 -1.48 132.00 129.68 1xxt h PRO 125 Ca 0.30 0.00 -0.23 0.00 0.14 0.00 0.00 66.00 66.22 1xxt h PRO 125 Cb 0.50 0.00 0.00 0.00 0.14 0.00 0.00 31.00 31.64 1xxt h PRO 125 CO -0.68 0.21 -0.94 0.28 0.14 0.00 0.00 178.00 177.01 1xxt h VAL 126 N 0.00 1.38 -0.52 1.56 2.07 -1.16 -2.76 116.25 116.82 1xxt h VAL 126 Ca -0.00 -2.39 -0.03 0.00 0.82 0.00 0.00 66.70 65.10 1xxt h VAL 126 Cb 0.55 2.38 -0.02 0.00 -1.52 0.00 0.00 31.29 32.68 1xxt h VAL 126 CO 0.03 0.72 0.22 -0.61 0.02 0.00 0.00 177.57 177.95 1xxt h GLN 127 N 0.26 0.77 -0.96 1.57 4.15 -0.66 -1.66 115.11 118.58 1xxt h GLN 127 Ca -0.08 -0.13 0.07 0.00 0.77 0.00 0.00 58.65 59.28 1xxt h GLN 127 Cb 1.57 -0.13 -0.06 0.00 0.21 0.00 0.00 27.48 29.07 1xxt h GLN 127 CO 0.17 0.66 0.62 0.00 -1.93 0.00 0.00 178.83 178.35 1xxt h ALA 128 N 1.07 1.46 -0.18 3.38 0.00 -1.20 0.25 119.26 124.04 1xxt h ALA 128 Ca 0.18 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.02 1xxt h ALA 128 Cb 0.17 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1xxt h ALA 128 CO -0.02 0.39 -0.06 0.00 0.00 0.00 0.00 179.25 179.57 1xxt h ALA 129 N 1.48 0.25 -0.38 0.00 0.00 -1.19 -2.70 119.26 116.73 1xxt h ALA 129 Ca 0.41 -0.26 -0.05 0.00 0.00 0.00 0.00 54.91 55.02 1xxt h ALA 129 Cb 0.20 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 1xxt h ALA 129 CO -0.16 0.03 0.02 1.88 0.00 0.00 0.00 179.25 181.02 1xxt h TYR 130 N 0.06 0.60 -0.63 0.00 0.05 -0.76 -1.56 116.97 114.73 1xxt h TYR 130 Ca 0.04 -0.06 -0.00 0.00 0.05 0.00 0.00 58.73 58.76 1xxt h TYR 130 Cb 0.51 -0.17 -0.03 0.00 1.01 0.00 0.00 36.73 38.05 1xxt h TYR 130 CO 0.06 0.57 0.39 1.96 -1.05 0.00 0.00 178.16 180.08 1xxt h GLN 131 N 0.56 0.86 -0.75 4.88 1.08 -0.39 0.25 115.11 121.60 1xxt h GLN 131 Ca 0.12 -0.07 -0.02 0.00 -1.45 0.00 0.00 58.65 57.23 1xxt h GLN 131 Cb 0.32 -0.18 -0.03 0.00 -0.05 0.00 0.00 27.48 27.53 1xxt h GLN 131 CO 0.01 0.61 0.39 0.87 -0.95 0.00 0.00 178.83 179.75 1xxt h LYS 132 N 0.86 1.06 0.11 1.46 1.57 -1.13 -2.24 116.57 118.27 1xxt h LYS 132 Ca 0.23 -0.14 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 1xxt h LYS 132 Cb -0.04 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.07 1xxt h LYS 132 CO -0.04 0.81 -0.05 0.28 -0.57 0.00 0.00 179.45 179.87 1xxt h VAL 133 N 1.04 1.03 -0.15 0.50 2.07 -0.45 -1.31 116.25 118.98 1xxt h VAL 133 Ca 0.26 -0.57 -0.04 0.00 0.82 0.00 0.00 66.70 67.17 1xxt h VAL 133 Cb 0.07 1.39 -0.01 0.00 -1.52 0.00 0.00 31.29 31.22 1xxt h VAL 133 CO -0.04 0.14 -0.09 -0.37 0.02 0.00 0.00 177.57 177.23 1xxt h VAL 134 N -0.42 1.16 -0.41 2.57 -1.51 -0.48 -1.25 116.25 115.92 1xxt h VAL 134 Ca -0.02 -0.68 -0.11 0.00 -1.23 0.00 0.00 66.70 64.66 1xxt h VAL 134 Cb 0.34 1.15 -0.01 0.00 -2.13 0.00 0.00 31.29 30.64 1xxt h VAL 134 CO 0.03 0.21 -0.19 0.00 -1.23 0.00 0.00 177.57 176.39 1xxt h ALA 135 N 1.68 0.57 -0.60 5.19 0.00 -1.33 -1.17 119.26 123.61 1xxt h ALA 135 Ca 0.05 -0.37 -0.01 0.00 0.00 0.00 0.00 54.91 54.58 1xxt h ALA 135 Cb 0.31 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 1xxt h ALA 135 CO 0.02 0.52 0.34 0.78 0.00 0.00 0.00 179.25 180.91 1xxt h GLY 136 N 0.66 0.89 0.85 0.00 0.00 -0.64 0.22 103.07 105.05 1xxt h GLY 136 Ca 0.09 -0.39 -0.03 0.00 0.00 0.00 0.00 47.33 47.00 1xxt h GLY 136 CO 0.06 0.38 0.04 -2.08 0.00 0.00 0.00 176.54 174.94 1xxt h VAL 137 N 0.81 1.22 -0.78 4.60 2.07 -1.17 0.62 116.25 123.63 1xxt h VAL 137 Ca 0.21 -0.74 0.06 0.00 0.82 0.00 0.00 66.70 67.06 1xxt h VAL 137 Cb 0.03 1.29 -0.06 0.00 -1.52 0.00 0.00 31.29 31.03 1xxt h VAL 137 CO -0.04 0.23 0.47 0.00 0.02 0.00 0.00 177.57 178.25 1xxt h ALA 138 N 0.84 1.07 -0.33 1.67 0.00 -0.91 0.16 119.26 121.77 1xxt h ALA 138 Ca 0.07 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 1xxt h ALA 138 Cb 0.31 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 1xxt h ALA 138 CO 0.00 0.17 0.12 -0.91 0.00 0.00 0.00 179.25 178.63 1xxt h ASN 139 N 0.84 0.46 -0.91 0.00 -0.26 -0.75 -1.68 115.58 113.28 1xxt h ASN 139 Ca 0.35 -0.18 -0.01 0.00 -0.56 0.00 0.00 56.30 55.90 1xxt h ASN 139 Cb 0.20 -0.12 -0.04 0.00 -1.06 0.00 0.00 38.32 37.30 1xxt h ASN 139 CO -0.19 0.52 0.55 0.00 -1.06 0.00 0.00 177.43 177.26 1xxt h ALA 140 N 0.96 1.17 0.00 -0.83 0.00 -0.18 -1.12 119.26 119.25 1xxt h ALA 140 Ca 0.11 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1xxt h ALA 140 Cb 0.21 -0.37 -0.00 0.00 0.00 0.00 0.00 17.79 17.63 1xxt h ALA 140 CO -0.01 0.63 -0.11 -0.07 0.00 0.00 0.00 179.25 179.68 1xxt h LEU 141 N 1.26 0.00 0.00 0.00 3.38 -0.45 -2.89 115.31 116.61 1xxt h LEU 141 Ca 0.33 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.30 1xxt h LEU 141 Cb -0.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.70 1xxt h LEU 141 CO -0.06 0.11 -0.82 0.00 0.09 0.00 0.00 178.44 177.77 1xxt n ALA 142 N -2.17 4.29 -0.05 1.53 0.00 -0.66 -4.42 120.51 119.03 1xxt n ALA 142 Ca 0.00 -0.50 0.09 0.00 0.00 0.00 0.00 53.44 53.03 1xxt n ALA 142 Cb 0.35 -0.90 0.48 0.00 0.00 0.00 0.00 19.45 19.38 1xxt n ALA 142 CO 0.00 0.00 0.00 1.12 0.00 0.00 0.00 177.50 178.62 1xxt h HIS 143 N 0.00 0.45 -0.39 0.00 2.07 -1.02 -1.83 115.15 114.43 1xxt h HIS 143 Ca 0.00 0.01 0.00 0.00 -2.85 0.00 0.00 60.37 57.53 1xxt h HIS 143 Cb 0.51 -0.15 0.00 0.00 2.57 0.00 0.00 27.41 30.34 1xxt h HIS 143 CO 0.00 0.24 0.00 1.63 -3.07 0.00 0.00 177.93 176.73 1xxt n LYS 144 N -4.47 1.92 -2.60 5.12 4.76 -1.26 -4.92 118.16 116.70 1xxt n LYS 144 Ca 0.07 -1.42 -0.35 0.00 -2.87 0.00 0.00 58.31 53.75 1xxt n LYS 144 Cb 0.26 -1.31 -0.04 0.00 -1.84 0.00 0.00 35.03 32.10 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 -1.48 3.15 0.00 2.13 2.02 -0.69 -4.77 117.35 117.71 1xxt s TYR 145 Ca 0.26 1.61 0.00 0.00 -0.37 0.00 0.00 57.07 58.57 1xxt s TYR 145 Cb 0.14 -3.04 0.00 0.00 -0.40 0.00 0.00 41.96 38.65 1xxt s TYR 145 CO 0.18 -0.61 0.00 -2.39 -1.57 0.00 0.00 175.55 171.15