#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xxt s LEU 2 N 0.00 4.32 0.68 7.52 1.43 -1.26 -5.06 118.68 126.32 1xxt s LEU 2 Ca 0.00 1.56 -0.07 0.00 -1.03 0.00 0.00 54.13 54.59 1xxt s LEU 2 Cb 0.00 -3.50 0.05 0.00 0.03 0.00 0.00 46.19 42.77 1xxt s LEU 2 CO 0.00 -0.30 1.00 -0.94 0.23 0.00 0.00 176.35 176.34 1xxt s SER 3 N 1.02 4.96 0.25 2.29 1.04 -1.26 -4.86 113.70 117.15 1xxt s SER 3 Ca 0.49 0.51 -0.03 0.00 0.48 0.00 0.00 55.95 57.41 1xxt s SER 3 Cb -0.20 -1.23 0.45 0.00 0.10 0.00 0.00 66.02 65.15 1xxt s SER 3 CO 0.24 -1.50 1.79 -0.65 0.98 0.00 0.00 173.24 174.10 1xxt h PRO 4 N -0.53 0.71 0.01 4.02 0.11 -1.99 -0.02 132.00 134.31 1xxt h PRO 4 Ca -0.45 -0.04 0.02 0.00 0.11 0.00 0.00 66.00 65.64 1xxt h PRO 4 Cb 1.30 -0.16 -0.03 0.00 0.11 0.00 0.00 31.00 32.23 1xxt h PRO 4 CO 0.60 0.47 -0.14 0.00 -0.21 0.00 0.00 178.00 178.72 1xxt h ALA 5 N 1.50 -0.17 -0.60 -0.75 0.00 -1.99 -0.15 119.26 117.09 1xxt h ALA 5 Ca 0.42 0.00 0.10 0.00 0.00 0.00 0.00 54.91 55.44 1xxt h ALA 5 Cb 0.48 0.24 -0.08 0.00 0.00 0.00 0.00 17.79 18.43 1xxt h ALA 5 CO -0.29 -0.63 0.18 -0.44 0.00 0.00 0.00 179.25 178.06 1xxt h ASP 6 N -0.24 0.12 -0.68 0.00 3.32 -1.62 -0.31 116.42 117.00 1xxt h ASP 6 Ca 0.05 0.10 -0.02 0.00 0.02 0.00 0.00 57.03 57.18 1xxt h ASP 6 Cb 0.30 0.11 -0.03 0.00 0.22 0.00 0.00 39.33 39.92 1xxt h ASP 6 CO -0.13 0.07 0.37 0.11 -1.72 0.00 0.00 179.24 177.93 1xxt h LYS 7 N 0.33 0.96 -0.59 3.56 1.57 -0.08 0.46 116.57 122.78 1xxt h LYS 7 Ca 0.31 -0.12 -0.04 0.00 -1.87 0.00 0.00 60.65 58.93 1xxt h LYS 7 Cb 0.43 -0.18 -0.03 0.00 0.08 0.00 0.00 32.23 32.53 1xxt h LYS 7 CO -0.35 0.72 0.20 1.15 -0.57 0.00 0.00 179.45 180.59 1xxt h THR 8 N 0.94 1.24 -0.42 -0.16 2.02 -0.62 -1.11 112.91 114.79 1xxt h THR 8 Ca 0.24 -0.79 -0.00 0.00 0.77 0.00 0.00 66.41 66.62 1xxt h THR 8 Cb 0.05 0.65 -0.02 0.00 -1.74 0.00 0.00 68.15 67.09 1xxt h THR 8 CO -0.04 0.30 0.26 0.78 0.37 0.00 0.00 175.52 177.19 1xxt h ASN 9 N 0.83 0.50 -0.36 4.18 -0.26 -0.59 -0.98 115.58 118.91 1xxt h ASN 9 Ca 0.19 -0.05 -0.09 0.00 -0.56 0.00 0.00 56.30 55.79 1xxt h ASN 9 Cb 0.27 -0.13 -0.01 0.00 -1.06 0.00 0.00 38.32 37.39 1xxt h ASN 9 CO -0.01 0.41 -0.13 0.58 -1.06 0.00 0.00 177.43 177.22 1xxt h VAL 10 N 0.56 1.28 -0.41 2.81 2.07 -0.77 -1.41 116.25 120.39 1xxt h VAL 10 Ca 0.15 -1.23 -0.08 0.00 0.82 0.00 0.00 66.70 66.36 1xxt h VAL 10 Cb -0.01 1.34 -0.02 0.00 -1.52 0.00 0.00 31.29 31.08 1xxt h VAL 10 CO -0.03 0.40 -0.07 0.11 0.02 0.00 0.00 177.57 178.00 1xxt h LYS 11 N 0.50 0.69 0.64 1.57 1.57 -1.10 -0.78 116.57 119.67 1xxt h LYS 11 Ca 0.08 -0.20 -0.03 0.00 -1.87 0.00 0.00 60.65 58.63 1xxt h LYS 11 Cb 0.66 -0.07 0.01 0.00 0.08 0.00 0.00 32.23 32.90 1xxt h LYS 11 CO 0.04 0.76 -0.31 0.00 -0.57 0.00 0.00 179.45 179.37 1xxt h ALA 12 N 1.28 -0.86 -0.49 3.86 0.00 -1.11 0.17 119.26 122.11 1xxt h ALA 12 Ca 0.12 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 1xxt h ALA 12 Cb 0.50 0.33 -0.02 0.00 0.00 0.00 0.00 17.79 18.61 1xxt h ALA 12 CO 0.03 -0.85 0.23 0.00 0.00 0.00 0.00 179.25 178.66 1xxt h ALA 13 N -1.00 0.63 -0.19 0.00 0.00 -1.25 -2.18 119.26 115.27 1xxt h ALA 13 Ca -0.09 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.64 1xxt h ALA 13 Cb 0.70 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 1xxt h ALA 13 CO 0.14 0.20 -0.13 2.35 0.00 0.00 0.00 179.25 181.81 1xxt h TRP 14 N 0.64 0.32 -0.65 0.00 2.91 -1.20 -2.12 115.95 115.85 1xxt h TRP 14 Ca 0.17 -0.04 0.08 0.00 1.13 0.00 0.00 58.89 60.22 1xxt h TRP 14 Cb 0.13 -0.09 -0.06 0.00 -0.51 0.00 0.00 29.16 28.62 1xxt h TRP 14 CO -0.01 0.43 0.32 0.78 -1.03 0.00 0.00 178.44 178.94 1xxt h GLY 15 N 0.81 0.95 1.91 2.65 0.00 -0.02 -1.35 103.07 108.01 1xxt h GLY 15 Ca 0.06 -0.20 -0.09 0.00 0.00 0.00 0.00 47.33 47.09 1xxt h GLY 15 CO 0.02 0.08 -0.39 0.50 0.00 0.00 0.00 176.54 176.75 1xxt h LYS 16 N 0.57 0.10 -0.42 4.80 1.79 -1.08 -2.72 116.57 119.62 1xxt h LYS 16 Ca 0.31 -0.04 0.03 0.00 -2.18 0.00 0.00 60.65 58.76 1xxt h LYS 16 Cb 0.29 -0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 30.90 1xxt h LYS 16 CO -0.24 0.48 0.22 0.28 -1.08 0.00 0.00 179.45 179.11 1xxt h VAL 17 N 0.09 0.99 0.00 0.50 2.07 -0.81 -3.45 116.25 115.64 1xxt h VAL 17 Ca 0.01 -0.15 0.00 0.00 0.82 0.00 0.00 66.70 67.38 1xxt h VAL 17 Cb 0.73 0.51 0.00 0.00 -1.52 0.00 0.00 31.29 31.01 1xxt h VAL 17 CO 0.05 0.08 0.00 0.61 0.02 0.00 0.00 177.57 178.33 1xxt n GLY 18 N -1.22 3.07 0.00 2.17 0.00 -1.03 -1.25 105.19 106.93 1xxt n GLY 18 Ca 0.02 0.03 0.10 0.00 0.00 0.00 0.00 46.02 46.17 1xxt n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xxt n ALA 19 N 9.77 2.23 1.01 4.61 0.00 -1.26 -2.77 120.51 134.10 1xxt n ALA 19 Ca 0.00 -0.12 0.11 0.00 0.00 0.00 0.00 53.44 53.42 1xxt n ALA 19 Cb 0.00 -1.31 -0.05 0.00 0.00 0.00 0.00 19.45 18.08 1xxt n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1xxt n HIS 20 N -0.99 0.00 -0.31 0.00 8.25 -0.38 -4.52 115.22 117.28 1xxt n HIS 20 Ca 0.15 0.00 0.06 0.00 -0.26 0.00 0.00 57.72 57.66 1xxt n HIS 20 Cb 0.07 -0.01 0.15 0.00 1.12 0.00 0.00 29.99 31.31 1xxt n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1xxt h ALA 21 N 3.32 0.70 0.05 -1.41 0.00 -1.61 0.43 119.26 120.74 1xxt h ALA 21 Ca 0.00 0.33 0.03 0.00 0.00 0.00 0.00 54.91 55.26 1xxt h ALA 21 Cb 0.59 0.62 -0.04 0.00 0.00 0.00 0.00 17.79 18.95 1xxt h ALA 21 CO 0.00 -0.43 -0.29 0.78 0.00 0.00 0.00 179.25 179.31 1xxt h GLY 22 N 0.02 -0.51 1.24 0.00 0.00 -1.85 0.18 103.07 102.16 1xxt h GLY 22 Ca 0.44 0.35 -0.03 0.00 0.00 0.00 0.00 47.33 48.10 1xxt h GLY 22 CO -0.87 -0.23 0.32 -2.09 0.00 0.00 0.00 176.54 173.67 1xxt h GLU 23 N -0.47 0.98 -0.24 4.80 4.81 -1.49 -1.63 114.58 121.33 1xxt h GLU 23 Ca 0.05 -0.14 -0.13 0.00 -0.13 0.00 0.00 59.36 59.01 1xxt h GLU 23 Cb 0.53 -0.18 -0.01 0.00 0.63 0.00 0.00 28.75 29.72 1xxt h GLU 23 CO -0.22 0.76 -0.40 1.88 -0.73 0.00 0.00 179.01 180.31 1xxt h TYR 24 N 0.97 0.67 -0.28 0.92 0.99 -0.56 -0.90 116.97 118.79 1xxt h TYR 24 Ca 0.24 -0.19 -0.02 0.00 2.00 0.00 0.00 58.73 60.76 1xxt h TYR 24 Cb 0.12 -0.15 -0.01 0.00 1.00 0.00 0.00 36.73 37.69 1xxt h TYR 24 CO 0.01 0.88 0.11 0.78 -0.00 0.00 0.00 178.16 179.94 1xxt h GLY 25 N 1.05 0.46 1.00 3.88 0.00 -0.03 -0.33 103.07 109.10 1xxt h GLY 25 Ca 0.04 -0.25 -0.02 0.00 0.00 0.00 0.00 47.33 47.10 1xxt h GLY 25 CO 0.08 0.24 0.38 0.00 0.00 0.00 0.00 176.54 177.23 1xxt h ALA 26 N 0.95 0.89 -0.53 3.60 0.00 -1.15 -2.07 119.26 120.95 1xxt h ALA 26 Ca 0.09 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 1xxt h ALA 26 Cb 0.19 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 1xxt h ALA 26 CO -0.01 0.42 0.11 1.49 0.00 0.00 0.00 179.25 181.26 1xxt h GLU 27 N 0.96 0.86 -0.79 0.00 4.81 -0.88 -1.30 114.58 118.25 1xxt h GLU 27 Ca 0.24 -0.22 -0.00 0.00 -0.13 0.00 0.00 59.36 59.25 1xxt h GLU 27 Cb 0.05 -0.11 -0.04 0.00 0.63 0.00 0.00 28.75 29.28 1xxt h GLU 27 CO -0.04 0.83 0.47 0.00 -0.73 0.00 0.00 179.01 179.54 1xxt h ALA 28 N 1.00 1.35 0.13 2.92 0.00 -0.81 -0.40 119.26 123.46 1xxt h ALA 28 Ca 0.17 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 1xxt h ALA 28 Cb 0.36 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1xxt h ALA 28 CO 0.00 0.56 -0.06 -0.07 0.00 0.00 0.00 179.25 179.68 1xxt h LEU 29 N 1.08 -0.15 -0.56 0.00 3.38 -0.90 -1.33 115.31 116.82 1xxt h LEU 29 Ca 0.28 -0.18 0.07 0.00 0.09 0.00 0.00 57.88 58.15 1xxt h LEU 29 Cb -0.04 0.04 -0.06 0.00 0.09 0.00 0.00 40.66 40.68 1xxt h LEU 29 CO -0.05 0.09 0.23 -0.08 0.09 0.00 0.00 178.44 178.72 1xxt h GLU 30 N -0.40 0.42 -1.00 1.13 4.81 -0.94 0.16 114.58 118.76 1xxt h GLU 30 Ca -0.02 -0.03 0.02 0.00 -0.13 0.00 0.00 59.36 59.20 1xxt h GLU 30 Cb 0.32 -0.09 -0.05 0.00 0.63 0.00 0.00 28.75 29.55 1xxt h GLU 30 CO 0.03 0.28 0.66 0.00 -0.73 0.00 0.00 179.01 179.25 1xxt h ARG 31 N 0.43 1.29 -0.57 1.92 3.08 -0.95 -1.87 114.38 117.72 1xxt h ARG 31 Ca 0.27 -0.08 -0.08 0.00 0.07 0.00 0.00 59.98 60.16 1xxt h ARG 31 Cb 0.28 -0.29 -0.02 0.00 0.08 0.00 0.00 29.97 30.02 1xxt h ARG 31 CO -0.25 0.85 0.04 1.98 -1.07 0.00 0.00 179.97 181.52 1xxt h MET 32 N 1.33 0.98 -0.68 0.04 4.05 -0.01 -0.08 114.93 120.56 1xxt h MET 32 Ca 0.38 -0.29 -0.08 0.00 -0.28 0.00 0.00 59.70 59.43 1xxt h MET 32 Cb -0.11 -0.10 -0.03 0.00 -0.80 0.00 0.00 31.60 30.57 1xxt h MET 32 CO -0.09 0.96 0.13 0.74 0.23 0.00 0.00 176.91 178.88 1xxt h PHE 33 N 0.87 1.18 -0.02 1.39 0.04 -0.72 0.13 116.94 119.80 1xxt h PHE 33 Ca 0.17 -0.16 -0.21 0.00 2.80 0.00 0.00 57.97 60.57 1xxt h PHE 33 Cb 0.49 -0.33 0.02 0.00 2.20 0.00 0.00 35.95 38.33 1xxt h PHE 33 CO 0.04 0.98 -0.80 -0.07 -0.60 0.00 0.00 178.31 177.85 1xxt h LEU 34 N 1.04 0.74 0.03 1.54 3.38 -1.23 -3.23 115.31 117.57 1xxt h LEU 34 Ca 0.21 -0.73 -0.25 0.00 0.09 0.00 0.00 57.88 57.20 1xxt h LEU 34 Cb 0.42 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.91 1xxt h LEU 34 CO 0.01 1.37 -1.27 0.28 0.09 0.00 0.00 178.44 178.92 1xxt h SER 35 N 0.18 0.09 -2.51 -0.43 0.02 -1.01 -3.41 113.55 106.48 1xxt h SER 35 Ca -0.10 -0.12 -0.60 0.00 -0.84 0.00 0.00 61.79 60.14 1xxt h SER 35 Cb 1.48 -0.03 -0.40 0.00 0.14 0.00 0.00 62.40 63.59 1xxt h SER 35 CO 0.16 1.10 -0.84 0.49 -1.14 0.00 0.00 176.83 176.60 1xxt n PHE 36 N -3.31 0.85 0.26 3.45 3.01 0.43 -4.98 117.46 117.18 1xxt n PHE 36 Ca -0.07 -3.73 0.17 0.00 1.01 0.00 0.00 57.45 54.83 1xxt n PHE 36 Cb 0.99 -0.17 0.90 0.00 -0.01 0.00 0.00 39.48 41.19 1xxt n PHE 36 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 1xxt h PRO 37 N 5.19 0.00 0.00 -1.08 0.11 -1.71 -1.45 132.00 133.06 1xxt h PRO 37 Ca 0.20 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.30 1xxt h PRO 37 Cb 0.83 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.94 1xxt h PRO 37 CO 0.53 0.00 -0.05 1.79 -0.21 0.00 0.00 178.00 180.06 1xxt h THR 38 N 0.00 0.39 0.00 -1.15 1.35 -1.90 -2.30 112.91 109.30 1xxt h THR 38 Ca 0.04 -0.28 0.00 0.00 -0.55 0.00 0.00 66.41 65.62 1xxt h THR 38 Cb 0.28 1.20 0.00 0.00 -1.73 0.00 0.00 68.15 67.90 1xxt h THR 38 CO -0.00 0.05 0.00 0.71 -0.25 0.00 0.00 175.52 176.03 1xxt h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.57 -2.85 112.91 116.66 1xxt h THR 39 Ca -0.00 -0.42 -0.02 0.00 -0.55 0.00 0.00 66.41 65.42 1xxt h THR 39 Cb 0.19 1.35 -0.00 0.00 -1.73 0.00 0.00 68.15 67.97 1xxt h THR 39 CO 0.01 0.00 -0.08 0.11 -0.25 0.00 0.00 175.52 175.31 1xxt h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.60 -2.88 116.57 118.38 1xxt h LYS 40 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1xxt h LYS 40 Cb 0.46 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.77 1xxt h LYS 40 CO 0.00 0.08 0.00 1.79 -0.57 0.00 0.00 179.45 180.75 1xxt h THR 41 N 0.00 0.00 -0.01 -0.16 1.35 -1.70 -0.54 112.91 111.86 1xxt h THR 41 Ca -0.00 -0.03 0.00 0.00 -0.55 0.00 0.00 66.41 65.83 1xxt h THR 41 Cb 0.36 0.84 0.00 0.00 -1.73 0.00 0.00 68.15 67.62 1xxt h THR 41 CO 0.01 0.00 -0.43 -1.22 -0.25 0.00 0.00 175.52 173.63 1xxt n TYR 42 N -2.77 0.00 -2.50 4.73 4.01 -1.09 -4.27 117.16 115.27 1xxt n TYR 42 Ca -0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 57.90 57.53 1xxt n TYR 42 Cb 0.07 -0.14 0.02 0.00 -0.31 0.00 0.00 39.34 38.98 1xxt n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1xxt n PHE 43 N -0.94 2.46 0.30 -0.72 3.01 -0.21 -4.83 117.46 116.53 1xxt n PHE 43 Ca 0.09 -2.80 0.18 0.00 1.01 0.00 0.00 57.45 55.93 1xxt n PHE 43 Cb 0.36 -0.22 0.94 0.00 -0.01 0.00 0.00 39.48 40.55 1xxt n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1xxt h PRO 44 N 2.65 0.00 -0.08 -1.08 0.13 -1.74 -1.88 132.00 130.00 1xxt h PRO 44 Ca 0.15 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.28 1xxt h PRO 44 Cb 1.12 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.25 1xxt h PRO 44 CO 0.67 0.03 0.00 -2.39 -0.23 0.00 0.00 178.00 176.09 1xxt n HIS 45 N -3.33 0.09 -3.99 1.56 1.44 -1.26 -4.91 115.22 104.81 1xxt n HIS 45 Ca -0.02 -0.04 -0.31 0.00 -2.01 0.00 0.00 57.72 55.34 1xxt n HIS 45 Cb 0.17 0.00 -0.05 0.00 0.12 0.00 0.00 29.99 30.22 1xxt n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1xxt s PHE 46 N -1.91 3.34 -0.42 -1.40 0.40 -0.71 -5.06 117.98 112.22 1xxt s PHE 46 Ca 0.36 0.16 -0.26 0.00 -0.60 0.00 0.00 56.93 56.59 1xxt s PHE 46 Cb 0.20 -1.69 0.02 0.00 0.51 0.00 0.00 43.02 42.06 1xxt s PHE 46 CO 0.31 0.55 0.93 0.34 0.70 0.00 0.00 175.22 178.05 1xxt s ASP 47 N -2.41 6.57 -0.17 1.36 2.15 -1.26 -4.88 116.67 118.03 1xxt s ASP 47 Ca 0.31 0.32 0.14 0.00 0.43 0.00 0.00 52.55 53.76 1xxt s ASP 47 Cb -0.13 -2.46 0.72 0.00 -0.30 0.00 0.00 42.92 40.76 1xxt s ASP 47 CO 0.24 -0.98 1.62 0.18 -0.17 0.00 0.00 175.17 176.06 1xxt n LEU 48 N 7.03 5.00 -4.75 -1.34 4.77 -1.26 -4.49 117.00 121.96 1xxt n LEU 48 Ca 0.07 -2.53 -0.33 0.00 -0.03 0.00 0.00 56.01 53.19 1xxt n LEU 48 Cb 0.48 -0.63 0.08 0.00 -2.33 0.00 0.00 43.42 41.02 1xxt n LEU 48 CO 0.62 0.66 0.74 -0.94 -1.33 0.00 0.00 177.39 177.14 1xxt s SER 49 N -0.77 4.55 -0.07 -1.43 1.04 -1.26 -4.87 113.70 110.88 1xxt s SER 49 Ca 0.49 2.07 -0.32 0.00 0.48 0.00 0.00 55.95 58.67 1xxt s SER 49 Cb 0.35 -2.56 -0.10 0.00 0.10 0.00 0.00 66.02 63.81 1xxt s SER 49 CO 0.18 -2.01 1.96 1.57 0.98 0.00 0.00 173.24 175.92 1xxt n HIS 50 N -2.90 2.34 -2.11 5.02 -0.00 -1.26 -0.89 115.22 115.42 1xxt n HIS 50 Ca 0.11 -0.14 -0.03 0.00 0.46 0.00 0.00 57.72 58.12 1xxt n HIS 50 Cb 0.52 -2.72 -0.00 0.00 -0.12 0.00 0.00 29.99 27.67 1xxt n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1xxt n GLY 51 N 4.67 0.30 3.75 1.57 0.00 -1.26 -4.99 105.19 109.22 1xxt n GLY 51 Ca 0.23 -0.75 -0.41 0.00 0.00 0.00 0.00 46.02 45.09 1xxt n GLY 51 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1xxt s SER 52 N -2.89 6.81 0.39 1.61 0.15 -0.07 -4.90 113.70 114.80 1xxt s SER 52 Ca 0.01 2.56 0.12 0.00 0.70 0.00 0.00 55.95 59.33 1xxt s SER 52 Cb -0.00 -2.63 0.78 0.00 -1.71 0.00 0.00 66.02 62.46 1xxt s SER 52 CO 0.01 -0.56 1.87 0.00 1.20 0.00 0.00 173.24 175.76 1xxt h ALA 53 N 4.59 1.46 -0.29 5.45 0.00 -1.89 -1.88 119.26 126.71 1xxt h ALA 53 Ca -0.46 -0.27 -0.02 0.00 0.00 0.00 0.00 54.91 54.15 1xxt h ALA 53 Cb 1.22 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.94 1xxt h ALA 53 CO 0.73 0.39 0.09 1.96 0.00 0.00 0.00 179.25 182.42 1xxt h GLN 54 N 0.07 0.45 -0.64 0.00 4.20 -1.90 0.14 115.11 117.43 1xxt h GLN 54 Ca 0.01 -0.10 -0.05 0.00 0.06 0.00 0.00 58.65 58.57 1xxt h GLN 54 Cb 0.53 -0.06 -0.03 0.00 0.30 0.00 0.00 27.48 28.22 1xxt h GLN 54 CO 0.04 0.51 0.20 0.28 -0.67 0.00 0.00 178.83 179.19 1xxt h VAL 55 N 0.31 1.25 -0.32 -0.54 2.07 -1.72 0.14 116.25 117.42 1xxt h VAL 55 Ca 0.09 -0.86 0.01 0.00 0.82 0.00 0.00 66.70 66.77 1xxt h VAL 55 Cb 0.25 0.59 -0.02 0.00 -1.52 0.00 0.00 31.29 30.59 1xxt h VAL 55 CO -0.00 0.33 0.19 0.11 0.02 0.00 0.00 177.57 178.22 1xxt h LYS 56 N 0.93 0.38 -0.62 1.57 1.79 -1.12 0.37 116.57 119.87 1xxt h LYS 56 Ca 0.21 -0.02 -0.05 0.00 -2.18 0.00 0.00 60.65 58.60 1xxt h LYS 56 Cb 0.30 -0.09 -0.03 0.00 -1.58 0.00 0.00 32.23 30.84 1xxt h LYS 56 CO -0.01 0.25 0.17 0.78 -1.08 0.00 0.00 179.45 179.57 1xxt h GLY 57 N 0.39 1.05 1.20 3.86 0.00 -0.48 -2.59 103.07 106.50 1xxt h GLY 57 Ca 0.13 -0.64 -0.18 0.00 0.00 0.00 0.00 47.33 46.64 1xxt h GLY 57 CO -0.05 0.59 -0.52 0.84 0.00 0.00 0.00 176.54 177.40 1xxt h HIS 58 N 0.89 1.05 -0.91 5.60 -0.00 -0.31 -2.82 115.15 118.66 1xxt h HIS 58 Ca 0.20 -0.36 0.06 0.00 -0.00 0.00 0.00 60.37 60.26 1xxt h HIS 58 Cb 0.32 -0.20 -0.06 0.00 -0.00 0.00 0.00 27.41 27.47 1xxt h HIS 58 CO 0.02 1.18 0.59 0.78 -0.00 0.00 0.00 177.93 180.51 1xxt h GLY 59 N 0.76 1.33 0.89 5.26 0.00 -0.11 -1.63 103.07 109.57 1xxt h GLY 59 Ca 0.02 -0.42 -0.04 0.00 0.00 0.00 0.00 47.33 46.89 1xxt h GLY 59 CO 0.12 0.31 0.05 1.70 0.00 0.00 0.00 176.54 178.71 1xxt h LYS 60 N 1.04 0.52 -0.43 4.80 3.64 -1.38 -0.89 116.57 123.87 1xxt h LYS 60 Ca 0.39 -0.14 0.03 0.00 -1.27 0.00 0.00 60.65 59.66 1xxt h LYS 60 Cb 0.18 -0.06 -0.04 0.00 -0.41 0.00 0.00 32.23 31.90 1xxt h LYS 60 CO -0.14 0.62 0.21 0.87 -2.27 0.00 0.00 179.45 178.73 1xxt h LYS 61 N 0.35 0.41 -0.36 1.90 1.57 -1.12 0.48 116.57 119.81 1xxt h LYS 61 Ca 0.10 -0.02 -0.04 0.00 -1.87 0.00 0.00 60.65 58.81 1xxt h LYS 61 Cb 0.35 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.55 1xxt h LYS 61 CO 0.01 0.27 0.06 0.28 -0.57 0.00 0.00 179.45 179.50 1xxt h VAL 62 N 0.42 1.24 -0.52 0.50 2.07 -1.24 -1.88 116.25 116.83 1xxt h VAL 62 Ca 0.18 -0.83 -0.01 0.00 0.82 0.00 0.00 66.70 66.86 1xxt h VAL 62 Cb 0.09 1.09 -0.02 0.00 -1.52 0.00 0.00 31.29 30.93 1xxt h VAL 62 CO -0.13 0.28 0.28 0.00 0.02 0.00 0.00 177.57 178.01 1xxt h ALA 63 N 0.91 0.67 -0.90 1.67 0.00 -0.72 -0.71 119.26 120.18 1xxt h ALA 63 Ca 0.11 -0.10 0.05 0.00 0.00 0.00 0.00 54.91 54.97 1xxt h ALA 63 Cb 0.35 -0.21 -0.06 0.00 0.00 0.00 0.00 17.79 17.88 1xxt h ALA 63 CO 0.01 0.21 0.59 -0.44 0.00 0.00 0.00 179.25 179.61 1xxt h ASP 64 N 0.70 0.93 -0.28 0.00 3.32 0.10 0.11 116.42 121.29 1xxt h ASP 64 Ca 0.18 0.00 -0.15 0.00 0.02 0.00 0.00 57.03 57.08 1xxt h ASP 64 Cb 0.07 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.41 1xxt h ASP 64 CO -0.03 0.61 -0.38 0.00 -1.72 0.00 0.00 179.24 177.72 1xxt h ALA 65 N 1.50 0.67 -0.44 3.45 0.00 -0.55 -1.21 119.26 122.67 1xxt h ALA 65 Ca 0.38 -0.45 -0.10 0.00 0.00 0.00 0.00 54.91 54.74 1xxt h ALA 65 Cb 0.14 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1xxt h ALA 65 CO -0.13 0.67 -0.12 -0.07 0.00 0.00 0.00 179.25 179.59 1xxt h LEU 66 N 0.68 0.88 -1.09 0.00 3.38 -0.15 -1.25 115.31 117.75 1xxt h LEU 66 Ca 0.06 -0.37 0.04 0.00 0.09 0.00 0.00 57.88 57.69 1xxt h LEU 66 Cb 0.95 -0.24 -0.05 0.00 0.09 0.00 0.00 40.66 41.41 1xxt h LEU 66 CO 0.09 1.05 0.62 0.74 0.09 0.00 0.00 178.44 181.02 1xxt h THR 67 N 0.70 1.16 -0.33 0.22 2.02 -0.72 -0.43 112.91 115.54 1xxt h THR 67 Ca 0.11 -0.41 -0.09 0.00 0.77 0.00 0.00 66.41 66.79 1xxt h THR 67 Cb 0.67 -0.12 -0.02 0.00 -1.74 0.00 0.00 68.15 66.94 1xxt h THR 67 CO 0.05 0.22 -0.19 -1.13 0.37 0.00 0.00 175.52 174.83 1xxt h ASN 68 N 1.18 0.60 -0.23 4.18 -1.24 -0.84 -1.72 115.58 117.51 1xxt h ASN 68 Ca 0.37 -0.19 -0.14 0.00 0.71 0.00 0.00 56.30 57.05 1xxt h ASN 68 Cb 0.01 -0.16 -0.01 0.00 0.73 0.00 0.00 38.32 38.88 1xxt h ASN 68 CO -0.11 0.80 -0.35 0.00 -1.29 0.00 0.00 177.43 176.47 1xxt h ALA 69 N 1.25 0.75 -0.41 1.57 0.00 -0.23 -2.47 119.26 119.73 1xxt h ALA 69 Ca 0.09 -0.43 -0.04 0.00 0.00 0.00 0.00 54.91 54.53 1xxt h ALA 69 Cb 0.63 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 1xxt h ALA 69 CO 0.04 0.66 0.11 0.28 0.00 0.00 0.00 179.25 180.34 1xxt h VAL 70 N 0.63 1.23 0.00 0.00 2.07 -0.88 -1.37 116.25 117.92 1xxt h VAL 70 Ca 0.06 -0.77 -0.01 0.00 0.82 0.00 0.00 66.70 66.81 1xxt h VAL 70 Cb 0.89 0.95 -0.00 0.00 -1.52 0.00 0.00 31.29 31.61 1xxt h VAL 70 CO 0.08 0.27 -0.03 0.00 0.02 0.00 0.00 177.57 177.91 1xxt h ALA 71 N 0.96 1.56 -0.61 1.67 0.00 -1.20 -2.71 119.26 118.94 1xxt h ALA 71 Ca 0.13 -0.03 -0.44 0.00 0.00 0.00 0.00 54.91 54.57 1xxt h ALA 71 Cb 0.30 -0.01 -0.38 0.00 0.00 0.00 0.00 17.79 17.70 1xxt h ALA 71 CO -0.00 0.04 -0.83 0.72 0.00 0.00 0.00 179.25 179.18 1xxt n HIS 72 N -3.94 2.18 0.28 0.00 8.25 -0.94 -4.84 115.22 116.20 1xxt n HIS 72 Ca -0.03 -2.09 0.16 0.00 -0.26 0.00 0.00 57.72 55.50 1xxt n HIS 72 Cb 0.12 -0.31 0.76 0.00 1.12 0.00 0.00 29.99 31.68 1xxt n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1xxt h VAL 73 N 2.65 0.08 -0.36 1.59 3.04 -0.91 0.53 116.25 122.86 1xxt h VAL 73 Ca 0.24 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.93 1xxt h VAL 73 Cb 1.45 0.62 0.00 0.00 -2.01 0.00 0.00 31.29 31.35 1xxt h VAL 73 CO 0.58 0.00 0.00 0.47 -1.01 0.00 0.00 177.57 177.61 1xxt n ASP 74 N -3.05 3.00 -2.72 3.17 8.00 -1.26 -4.45 116.55 119.24 1xxt n ASP 74 Ca 0.00 -1.93 -0.03 0.00 0.71 0.00 0.00 54.79 53.54 1xxt n ASP 74 Cb 0.47 -0.24 0.10 0.00 -0.02 0.00 0.00 41.12 41.43 1xxt n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1xxt n ASP 75 N 1.19 -0.40 -0.22 -2.24 2.03 0.18 -5.00 116.55 112.09 1xxt n ASP 75 Ca 0.19 -2.27 -0.04 0.00 0.52 0.00 0.00 54.79 53.19 1xxt n ASP 75 Cb 0.53 0.30 0.07 0.00 -0.72 0.00 0.00 41.12 41.29 1xxt n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1xxt h MET 76 N 1.85 0.72 -0.89 -0.67 2.86 -1.67 0.10 114.93 117.24 1xxt h MET 76 Ca -0.30 -0.04 0.13 0.00 -2.06 0.00 0.00 59.70 57.43 1xxt h MET 76 Cb 1.28 -0.16 -0.07 0.00 0.06 0.00 0.00 31.60 32.71 1xxt h MET 76 CO 0.01 0.48 0.57 -1.35 1.06 0.00 0.00 176.91 177.68 1xxt h PRO 77 N 0.74 0.74 0.10 -0.22 0.11 -1.94 0.30 132.00 131.83 1xxt h PRO 77 Ca 0.26 -0.04 -0.18 0.00 0.11 0.00 0.00 66.00 66.14 1xxt h PRO 77 Cb 0.05 -0.17 0.01 0.00 0.11 0.00 0.00 31.00 31.00 1xxt h PRO 77 CO -0.12 0.49 -0.89 -0.91 -0.21 0.00 0.00 178.00 176.37 1xxt h ASN 78 N 0.76 0.32 -0.11 -2.05 2.35 -1.84 -2.37 115.58 112.65 1xxt h ASN 78 Ca 0.44 -0.90 0.03 0.00 -0.55 0.00 0.00 56.30 55.32 1xxt h ASN 78 Cb 0.60 -0.11 -0.00 0.00 0.05 0.00 0.00 38.32 38.86 1xxt h ASN 78 CO -0.20 1.40 0.08 0.00 -1.65 0.00 0.00 177.43 177.07 1xxt h ALA 79 N -0.02 2.07 -0.09 -0.83 0.00 -0.31 -2.75 119.26 117.32 1xxt h ALA 79 Ca -0.18 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1xxt h ALA 79 Cb 1.54 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.34 1xxt h ALA 79 CO 0.07 -0.14 0.00 1.28 0.00 0.00 0.00 179.25 180.46 1xxt n LEU 80 N -4.44 2.65 -0.34 0.00 4.77 0.10 -4.75 117.00 115.00 1xxt n LEU 80 Ca -0.00 -1.13 0.01 0.00 -0.03 0.00 0.00 56.01 54.86 1xxt n LEU 80 Cb 0.20 -0.05 0.07 0.00 -2.33 0.00 0.00 43.42 41.31 1xxt n LEU 80 CO 0.34 0.50 0.55 -0.24 -1.33 0.00 0.00 177.39 177.21 1xxt n SER 81 N 1.05 -0.48 -0.08 -1.43 2.88 -0.89 -1.03 113.62 113.64 1xxt n SER 81 Ca 0.12 1.55 -0.07 0.00 -1.33 0.00 0.00 58.87 59.14 1xxt n SER 81 Cb 0.47 -0.40 -0.00 0.00 -0.75 0.00 0.00 64.21 63.53 1xxt n SER 81 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1xxt h ALA 82 N 1.45 0.32 -0.36 -1.46 0.00 -1.85 -0.21 119.26 117.15 1xxt h ALA 82 Ca 0.36 0.04 -0.11 0.00 0.00 0.00 0.00 54.91 55.19 1xxt h ALA 82 Cb 0.58 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.39 1xxt h ALA 82 CO -0.90 -0.32 -0.24 1.25 0.00 0.00 0.00 179.25 179.04 1xxt h LEU 83 N 0.21 0.72 -0.70 0.00 5.85 -1.64 -1.25 115.31 118.51 1xxt h LEU 83 Ca 0.13 -0.26 -0.01 0.00 0.84 0.00 0.00 57.88 58.58 1xxt h LEU 83 Cb 0.11 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 40.91 1xxt h LEU 83 CO -0.15 0.94 0.39 -1.28 -0.34 0.00 0.00 178.44 178.00 1xxt h SER 84 N 0.62 0.87 -0.21 1.25 0.87 -0.55 -1.78 113.55 114.62 1xxt h SER 84 Ca 0.08 -0.09 -0.02 0.00 -1.23 0.00 0.00 61.79 60.53 1xxt h SER 84 Cb 0.74 -0.22 -0.01 0.00 -0.44 0.00 0.00 62.40 62.47 1xxt h SER 84 CO 0.06 0.71 0.04 0.44 -0.53 0.00 0.00 176.83 177.55 1xxt h ASP 85 N 0.96 0.32 -0.45 6.23 3.32 -0.77 -1.66 116.42 124.37 1xxt h ASP 85 Ca 0.25 -0.24 0.02 0.00 0.02 0.00 0.00 57.03 57.07 1xxt h ASP 85 Cb 0.03 -0.08 -0.03 0.00 0.22 0.00 0.00 39.33 39.47 1xxt h ASP 85 CO -0.04 0.48 0.27 0.25 -1.72 0.00 0.00 179.24 178.48 1xxt h LEU 86 N 0.15 0.45 -0.38 1.55 5.85 -1.05 -0.84 115.31 121.04 1xxt h LEU 86 Ca 0.06 -0.00 -0.13 0.00 0.84 0.00 0.00 57.88 58.65 1xxt h LEU 86 Cb 0.29 -0.10 -0.01 0.00 0.37 0.00 0.00 40.66 41.21 1xxt h LEU 86 CO 0.00 0.32 -0.29 0.45 -0.34 0.00 0.00 178.44 178.59 1xxt h HIS 87 N 0.55 1.03 -0.45 1.25 3.86 -1.32 0.13 115.15 120.20 1xxt h HIS 87 Ca 0.18 -0.29 -0.13 0.00 -1.16 0.00 0.00 60.37 58.97 1xxt h HIS 87 Cb -0.01 -0.23 -0.01 0.00 1.06 0.00 0.00 27.41 28.22 1xxt h HIS 87 CO -0.06 1.08 -0.23 0.00 0.86 0.00 0.00 177.93 179.57 1xxt h ALA 88 N 0.78 0.64 0.00 2.45 0.00 -1.12 0.21 119.26 122.22 1xxt h ALA 88 Ca 0.07 -0.40 -0.33 0.00 0.00 0.00 0.00 54.91 54.25 1xxt h ALA 88 Cb 0.87 -0.15 -0.06 0.00 0.00 0.00 0.00 17.79 18.44 1xxt h ALA 88 CO 0.08 0.64 -2.26 0.72 0.00 0.00 0.00 179.25 178.43 1xxt n HIS 89 N -4.13 0.00 -0.02 0.00 8.25 -0.33 -4.60 115.22 114.39 1xxt n HIS 89 Ca -0.01 0.00 -0.03 0.00 -0.26 0.00 0.00 57.72 57.42 1xxt n HIS 89 Cb 0.47 -0.90 -0.01 0.00 1.12 0.00 0.00 29.99 30.66 1xxt n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1xxt n LYS 90 N -2.72 0.20 -0.16 -0.41 4.81 -0.07 -4.81 118.16 115.00 1xxt n LYS 90 Ca -0.31 0.08 -0.09 0.00 -0.87 0.00 0.00 58.31 57.13 1xxt n LYS 90 Cb 1.08 -0.80 0.00 0.00 0.02 0.00 0.00 35.03 35.34 1xxt n LYS 90 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1xxt h LEU 91 N -0.39 0.68 -2.00 3.14 3.38 -1.40 -3.47 115.31 115.24 1xxt h LEU 91 Ca 0.00 -0.20 -0.49 0.00 0.09 0.00 0.00 57.88 57.29 1xxt h LEU 91 Cb 0.39 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1xxt h LEU 91 CO 0.00 0.69 -0.89 0.54 0.09 0.00 0.00 178.44 178.88 1xxt n ARG 92 N -4.54 -3.31 -2.38 1.13 1.74 0.74 -4.92 116.66 105.12 1xxt n ARG 92 Ca 0.01 0.43 -0.42 0.00 -0.77 0.00 0.00 57.85 57.10 1xxt n ARG 92 Cb 0.18 -4.56 -0.03 0.00 -1.02 0.00 0.00 32.46 27.03 1xxt n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1xxt s VAL 93 N -3.89 3.90 0.31 1.55 1.01 -1.26 -4.97 120.40 117.06 1xxt s VAL 93 Ca 0.04 1.37 -0.29 0.00 0.00 0.00 0.00 61.98 63.09 1xxt s VAL 93 Cb -0.01 -3.88 -0.11 0.00 0.00 0.00 0.00 36.38 32.38 1xxt s VAL 93 CO 0.88 0.11 1.55 -0.62 0.00 0.00 0.00 175.10 177.02 1xxt s ASP 94 N 1.07 6.38 0.33 3.32 2.15 -1.26 -4.86 116.67 123.80 1xxt s ASP 94 Ca 0.60 2.96 0.11 0.00 0.43 0.00 0.00 52.55 56.65 1xxt s ASP 94 Cb -0.31 -2.64 0.96 0.00 -0.30 0.00 0.00 42.92 40.63 1xxt s ASP 94 CO 0.29 -0.89 1.70 -0.65 -0.17 0.00 0.00 175.17 175.46 1xxt h PRO 95 N 4.31 0.46 -0.07 4.34 0.11 -2.00 -1.12 132.00 138.04 1xxt h PRO 95 Ca -0.48 -0.03 0.02 0.00 0.11 0.00 0.00 66.00 65.62 1xxt h PRO 95 Cb 1.23 -0.10 -0.00 0.00 0.11 0.00 0.00 31.00 32.23 1xxt h PRO 95 CO 0.75 0.31 0.10 -0.39 -0.21 0.00 0.00 178.00 178.55 1xxt h VAL 96 N 0.48 0.39 0.00 3.15 -1.51 -2.03 -2.05 116.25 114.67 1xxt h VAL 96 Ca 0.68 0.00 -0.02 0.00 -1.23 0.00 0.00 66.70 66.12 1xxt h VAL 96 Cb 1.39 0.92 -0.00 0.00 -2.13 0.00 0.00 31.29 31.47 1xxt h VAL 96 CO -0.53 0.00 -0.11 0.78 -1.23 0.00 0.00 177.57 176.48 1xxt h ASN 97 N 0.00 0.00 -0.43 4.19 4.21 -1.56 -3.13 115.58 118.86 1xxt h ASN 97 Ca 0.03 0.00 -0.04 0.00 1.21 0.00 0.00 56.30 57.50 1xxt h ASN 97 Cb 0.22 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.41 1xxt h ASN 97 CO -0.00 0.11 0.11 -0.26 -1.29 0.00 0.00 177.43 176.09 1xxt h PHE 98 N 0.00 0.73 -0.19 1.19 0.04 -1.55 -2.38 116.94 114.78 1xxt h PHE 98 Ca -0.00 -0.09 0.00 0.00 2.80 0.00 0.00 57.97 60.68 1xxt h PHE 98 Cb 0.53 -0.20 -0.01 0.00 2.20 0.00 0.00 35.95 38.47 1xxt h PHE 98 CO 0.00 0.68 0.12 1.57 -0.60 0.00 0.00 178.31 180.08 1xxt h LYS 99 N 0.57 0.25 -0.19 1.51 5.09 -1.69 -0.13 116.57 121.97 1xxt h LYS 99 Ca 0.14 -0.02 -0.16 0.00 0.09 0.00 0.00 60.65 60.70 1xxt h LYS 99 Cb 0.31 -0.06 0.00 0.00 0.10 0.00 0.00 32.23 32.59 1xxt h LYS 99 CO 0.00 0.17 -0.51 -0.07 -2.09 0.00 0.00 179.45 176.95 1xxt h LEU 100 N 0.26 0.78 -0.14 7.07 3.38 -1.52 -2.14 115.31 122.99 1xxt h LEU 100 Ca 0.07 -0.58 -0.07 0.00 0.09 0.00 0.00 57.88 57.40 1xxt h LEU 100 Cb -0.03 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.50 1xxt h LEU 100 CO -0.01 1.22 -0.17 0.25 0.09 0.00 0.00 178.44 179.81 1xxt h LEU 101 N 0.38 0.39 -0.43 1.67 5.85 -1.00 -2.31 115.31 119.86 1xxt h LEU 101 Ca -0.01 -0.50 0.09 0.00 0.84 0.00 0.00 57.88 58.30 1xxt h LEU 101 Cb 1.12 -0.11 -0.09 0.00 0.37 0.00 0.00 40.66 41.95 1xxt h LEU 101 CO 0.11 0.82 -0.24 0.28 -0.34 0.00 0.00 178.44 179.07 1xxt h SER 102 N -0.02 -0.80 -0.49 1.25 0.02 -1.07 0.28 113.55 112.72 1xxt h SER 102 Ca 0.02 0.17 0.05 0.00 -0.84 0.00 0.00 61.79 61.19 1xxt h SER 102 Cb 0.72 0.42 -0.05 0.00 0.14 0.00 0.00 62.40 63.62 1xxt h SER 102 CO 0.04 -0.26 0.21 -0.74 -1.14 0.00 0.00 176.83 174.94 1xxt h HIS 103 N -0.16 0.38 0.00 3.45 -0.00 -1.34 0.26 115.15 117.74 1xxt h HIS 103 Ca 0.20 0.02 -0.06 0.00 -0.00 0.00 0.00 60.37 60.54 1xxt h HIS 103 Cb 0.47 -0.10 -0.01 0.00 -0.00 0.00 0.00 27.41 27.78 1xxt h HIS 103 CO -0.48 0.16 -0.27 0.00 -0.00 0.00 0.00 177.93 177.34 1xxt h LEU 105 N 0.00 0.78 -0.54 0.00 5.85 0.54 -2.31 115.31 119.63 1xxt h LEU 105 Ca -0.00 -0.49 -0.01 0.00 0.84 0.00 0.00 57.88 58.21 1xxt h LEU 105 Cb 0.66 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.44 1xxt h LEU 105 CO 0.03 1.12 0.29 -0.07 -0.34 0.00 0.00 178.44 179.47 1xxt h LEU 106 N 0.46 0.69 -0.05 2.25 3.38 -0.49 -1.69 115.31 119.86 1xxt h LEU 106 Ca 0.04 -0.10 0.01 0.00 0.09 0.00 0.00 57.88 57.91 1xxt h LEU 106 Cb 0.92 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.49 1xxt h LEU 106 CO 0.08 0.60 -0.00 0.58 0.09 0.00 0.00 178.44 179.78 1xxt h VAL 107 N 0.73 0.96 -0.45 1.22 2.07 -1.28 -1.08 116.25 118.42 1xxt h VAL 107 Ca 0.19 -0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.74 1xxt h VAL 107 Cb 0.07 0.95 -0.04 0.00 -1.52 0.00 0.00 31.29 30.75 1xxt h VAL 107 CO -0.03 0.00 0.24 0.74 0.02 0.00 0.00 177.57 178.55 1xxt h THR 108 N 0.01 0.99 -0.23 2.57 2.02 -1.20 -0.69 112.91 116.38 1xxt h THR 108 Ca 0.02 -0.17 -0.01 0.00 0.77 0.00 0.00 66.41 67.02 1xxt h THR 108 Cb 0.03 0.47 -0.01 0.00 -1.74 0.00 0.00 68.15 66.90 1xxt h THR 108 CO -0.04 0.09 0.09 -0.07 0.37 0.00 0.00 175.52 175.96 1xxt h LEU 109 N 0.48 0.32 -0.58 2.58 3.38 -1.20 -2.04 115.31 118.25 1xxt h LEU 109 Ca 0.19 -0.16 0.09 0.00 0.09 0.00 0.00 57.88 58.09 1xxt h LEU 109 Cb 0.07 -0.08 -0.07 0.00 0.09 0.00 0.00 40.66 40.67 1xxt h LEU 109 CO -0.12 0.40 0.19 0.00 0.09 0.00 0.00 178.44 179.00 1xxt h ALA 110 N 0.94 0.73 0.00 1.53 0.00 -0.89 0.37 119.26 121.93 1xxt h ALA 110 Ca 0.08 0.09 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 1xxt h ALA 110 Cb 0.18 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 1xxt h ALA 110 CO -0.01 -0.23 -0.06 0.00 0.00 0.00 0.00 179.25 178.95 1xxt h ALA 111 N 1.41 1.06 0.00 0.00 0.00 -0.89 -3.28 119.26 117.55 1xxt h ALA 111 Ca 0.29 -0.06 -0.06 0.00 0.00 0.00 0.00 54.91 55.09 1xxt h ALA 111 Cb 0.37 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1xxt h ALA 111 CO -0.31 0.08 -1.52 0.72 0.00 0.00 0.00 179.25 178.21 1xxt n HIS 112 N -3.24 0.00 -3.07 0.00 -0.00 -0.40 -4.79 115.22 103.71 1xxt n HIS 112 Ca -0.00 0.00 -0.27 0.00 -0.00 0.00 0.00 57.72 57.45 1xxt n HIS 112 Cb 0.28 -0.31 -0.05 0.00 -0.00 0.00 0.00 29.99 29.91 1xxt n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1xxt n LEU 113 N -2.02 4.07 -0.23 2.41 4.77 0.12 -4.94 117.00 121.17 1xxt n LEU 113 Ca -0.07 -5.58 0.02 0.00 -0.03 0.00 0.00 56.01 50.35 1xxt n LEU 113 Cb 0.45 -0.50 0.14 0.00 -2.33 0.00 0.00 43.42 41.18 1xxt n LEU 113 CO 0.21 2.28 1.02 1.55 -1.33 0.00 0.00 177.39 181.11 1xxt h PRO 114 N 3.29 0.47 -0.39 3.23 0.13 -1.80 0.10 132.00 137.02 1xxt h PRO 114 Ca 0.14 -0.03 -0.15 0.00 -0.87 0.00 0.00 66.00 65.10 1xxt h PRO 114 Cb 0.57 -0.10 -0.01 0.00 0.13 0.00 0.00 31.00 31.58 1xxt h PRO 114 CO 0.80 0.31 -0.33 0.00 -0.23 0.00 0.00 178.00 178.55 1xxt h ALA 115 N 1.46 0.66 0.00 -0.56 0.00 -1.93 -3.25 119.26 115.64 1xxt h ALA 115 Ca 0.35 -0.43 -0.13 0.00 0.00 0.00 0.00 54.91 54.70 1xxt h ALA 115 Cb 0.44 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 1xxt h ALA 115 CO -0.32 0.67 -0.93 1.05 0.00 0.00 0.00 179.25 179.72 1xxt h GLU 116 N 0.75 0.00 -3.51 0.00 9.09 -1.88 -3.40 114.58 115.63 1xxt h GLU 116 Ca 0.07 0.00 -0.48 0.00 0.05 0.00 0.00 59.36 59.00 1xxt h GLU 116 Cb 0.91 0.00 0.02 0.00 -1.65 0.00 0.00 28.75 28.03 1xxt h GLU 116 CO 0.08 0.38 2.84 0.34 0.05 0.00 0.00 179.01 182.71 1xxt n PHE 117 N -3.05 1.73 -1.98 2.06 7.35 0.32 -4.71 117.46 119.19 1xxt n PHE 117 Ca -0.03 -2.21 -0.29 0.00 -0.76 0.00 0.00 57.45 54.16 1xxt n PHE 117 Cb 0.77 -1.87 0.05 0.00 0.35 0.00 0.00 39.48 38.77 1xxt n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1xxt s THR 118 N 3.35 3.35 0.25 -2.13 -4.23 -1.26 -4.78 115.64 110.20 1xxt s THR 118 Ca 0.48 0.34 -0.03 0.00 -1.18 0.00 0.00 61.69 61.29 1xxt s THR 118 Cb 0.12 -3.42 0.23 0.00 1.34 0.00 0.00 72.50 70.77 1xxt s THR 118 CO -0.02 -0.53 1.72 -0.65 -0.54 0.00 0.00 174.62 174.60 1xxt h PRO 119 N -0.61 0.39 -0.45 3.99 0.11 -1.99 0.49 132.00 133.94 1xxt h PRO 119 Ca -0.45 -0.02 -0.08 0.00 0.11 0.00 0.00 66.00 65.56 1xxt h PRO 119 Cb 1.26 -0.09 -0.02 0.00 0.11 0.00 0.00 31.00 32.27 1xxt h PRO 119 CO 0.63 0.26 -0.02 0.00 -0.21 0.00 0.00 178.00 178.66 1xxt h ALA 120 N 1.58 0.61 -0.33 -0.75 0.00 -1.95 -1.80 119.26 116.61 1xxt h ALA 120 Ca 0.43 -0.29 -0.14 0.00 0.00 0.00 0.00 54.91 54.92 1xxt h ALA 120 Cb 0.69 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1xxt h ALA 120 CO -0.44 0.42 -0.33 0.28 0.00 0.00 0.00 179.25 179.18 1xxt h VAL 121 N 0.65 1.29 -0.39 0.00 2.07 -1.54 -2.10 116.25 116.23 1xxt h VAL 121 Ca 0.12 -1.51 0.06 0.00 0.82 0.00 0.00 66.70 66.20 1xxt h VAL 121 Cb 0.53 1.49 -0.05 0.00 -1.52 0.00 0.00 31.29 31.74 1xxt h VAL 121 CO 0.03 0.49 0.07 -0.74 0.02 0.00 0.00 177.57 177.44 1xxt h HIS 122 N 0.60 0.12 -0.30 1.57 6.17 0.05 -0.04 115.15 123.31 1xxt h HIS 122 Ca 0.05 0.02 0.00 0.00 0.71 0.00 0.00 60.37 61.16 1xxt h HIS 122 Cb 0.92 0.00 -0.02 0.00 2.52 0.00 0.00 27.41 30.84 1xxt h HIS 122 CO 0.07 0.01 0.20 0.00 0.71 0.00 0.00 177.93 178.92 1xxt h ALA 123 N 1.29 0.39 -0.42 5.26 0.00 -1.25 -1.28 119.26 123.25 1xxt h ALA 123 Ca 0.19 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 55.02 1xxt h ALA 123 Cb 0.22 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1xxt h ALA 123 CO -0.25 -0.15 0.04 0.77 0.00 0.00 0.00 179.25 179.66 1xxt h SER 124 N 0.41 0.69 -0.56 0.00 0.02 -0.96 -1.73 113.55 111.40 1xxt h SER 124 Ca 0.11 -0.28 -0.07 0.00 -0.84 0.00 0.00 61.79 60.71 1xxt h SER 124 Cb -0.04 -0.18 -0.03 0.00 0.14 0.00 0.00 62.40 62.29 1xxt h SER 124 CO -0.03 0.80 0.11 -0.07 -1.14 0.00 0.00 176.83 176.49 1xxt h LEU 125 N 0.55 0.91 -0.06 5.07 3.38 -0.95 -0.61 115.31 123.61 1xxt h LEU 125 Ca 0.12 -0.20 -0.01 0.00 0.09 0.00 0.00 57.88 57.89 1xxt h LEU 125 Cb 0.42 -0.24 -0.00 0.00 0.09 0.00 0.00 40.66 40.93 1xxt h LEU 125 CO 0.01 0.91 0.00 -0.78 0.09 0.00 0.00 178.44 178.68 1xxt h ASP 126 N 0.91 0.09 -0.93 -0.43 3.58 -1.11 -1.04 116.42 117.50 1xxt h ASP 126 Ca 0.19 -0.28 0.01 0.00 0.42 0.00 0.00 57.03 57.36 1xxt h ASP 126 Cb 0.38 -0.03 -0.05 0.00 1.72 0.00 0.00 39.33 41.36 1xxt h ASP 126 CO 0.01 0.36 0.61 0.11 -2.88 0.00 0.00 179.24 177.44 1xxt h LYS 127 N -0.17 1.23 0.39 0.28 1.57 -1.19 -1.01 116.57 117.67 1xxt h LYS 127 Ca 0.02 -0.08 -0.02 0.00 -1.87 0.00 0.00 60.65 58.70 1xxt h LYS 127 Cb 0.30 -0.28 0.00 0.00 0.08 0.00 0.00 32.23 32.34 1xxt h LYS 127 CO 0.00 0.82 -0.19 0.35 -0.57 0.00 0.00 179.45 179.86 1xxt h PHE 128 N 1.26 -0.48 -0.22 -1.35 3.57 -0.92 -1.86 116.94 116.94 1xxt h PHE 128 Ca 0.34 -0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.81 1xxt h PHE 128 Cb -0.14 0.16 -0.01 0.00 2.79 0.00 0.00 35.95 38.75 1xxt h PHE 128 CO 0.00 -0.24 0.06 -0.07 -2.23 0.00 0.00 178.31 175.83 1xxt h LEU 129 N -0.62 0.27 -0.62 0.59 3.38 -1.00 -0.66 115.31 116.65 1xxt h LEU 129 Ca -0.05 -0.02 -0.07 0.00 0.09 0.00 0.00 57.88 57.83 1xxt h LEU 129 Cb 0.45 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.11 1xxt h LEU 129 CO 0.09 0.28 0.12 0.00 0.09 0.00 0.00 178.44 179.02 1xxt h ALA 130 N 1.77 0.82 -0.31 1.53 0.00 -0.99 -1.30 119.26 120.78 1xxt h ALA 130 Ca 0.08 -0.25 -0.06 0.00 0.00 0.00 0.00 54.91 54.68 1xxt h ALA 130 Cb 0.11 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1xxt h ALA 130 CO -0.00 0.55 -0.03 0.77 0.00 0.00 0.00 179.25 180.54 1xxt h SER 131 N 0.92 0.55 -0.39 0.00 0.02 -0.48 -1.26 113.55 112.91 1xxt h SER 131 Ca 0.19 -0.33 -0.00 0.00 -0.84 0.00 0.00 61.79 60.81 1xxt h SER 131 Cb 0.39 -0.15 -0.02 0.00 0.14 0.00 0.00 62.40 62.77 1xxt h SER 131 CO 0.01 0.75 0.24 0.58 -1.14 0.00 0.00 176.83 177.27 1xxt h VAL 132 N 0.34 1.12 -0.74 2.27 2.07 -1.07 -1.62 116.25 118.63 1xxt h VAL 132 Ca 0.08 -0.26 0.04 0.00 0.82 0.00 0.00 66.70 67.38 1xxt h VAL 132 Cb 0.49 0.59 -0.05 0.00 -1.52 0.00 0.00 31.29 30.80 1xxt h VAL 132 CO 0.02 0.12 0.45 0.28 0.02 0.00 0.00 177.57 178.46 1xxt h SER 133 N 0.52 0.72 -0.77 0.57 0.02 -1.13 -1.14 113.55 112.33 1xxt h SER 133 Ca 0.14 0.01 -0.04 0.00 -0.84 0.00 0.00 61.79 61.06 1xxt h SER 133 Cb -0.02 -0.14 -0.03 0.00 0.14 0.00 0.00 62.40 62.35 1xxt h SER 133 CO -0.03 0.48 0.32 0.74 -1.14 0.00 0.00 176.83 177.21 1xxt h THR 134 N 0.86 1.26 -0.03 -2.27 2.02 -0.96 -2.51 112.91 111.27 1xxt h THR 134 Ca 0.31 -0.79 -0.01 0.00 0.77 0.00 0.00 66.41 66.69 1xxt h THR 134 Cb 0.08 0.33 -0.00 0.00 -1.74 0.00 0.00 68.15 66.82 1xxt h THR 134 CO -0.14 0.32 -0.00 0.58 0.37 0.00 0.00 175.52 176.65 1xxt h VAL 135 N 1.12 1.28 0.00 3.16 2.07 -0.79 -1.89 116.25 121.19 1xxt h VAL 135 Ca 0.26 -0.84 0.00 0.00 0.82 0.00 0.00 66.70 66.94 1xxt h VAL 135 Cb 0.19 1.78 0.00 0.00 -1.52 0.00 0.00 31.29 31.75 1xxt h VAL 135 CO -0.02 0.23 0.00 -0.07 0.02 0.00 0.00 177.57 177.72 1xxt h LEU 136 N -0.27 0.00 -1.71 2.57 3.38 -1.08 -2.16 115.31 116.03 1xxt h LEU 136 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.98 1xxt h LEU 136 Cb 0.37 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.12 1xxt h LEU 136 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 178.44 178.94 1xxt n THR 137 N -2.82 0.24 0.23 0.22 -1.04 -0.96 -4.43 114.28 105.73 1xxt n THR 137 Ca -0.02 -0.62 0.10 0.00 -2.04 0.00 0.00 64.05 61.47 1xxt n THR 137 Cb 0.11 1.01 0.55 0.00 -1.82 0.00 0.00 70.33 70.18 1xxt n THR 137 CO 0.00 0.00 0.00 0.77 -0.64 0.00 0.00 175.07 175.20 1xxt h SER 138 N 1.65 0.00 -0.52 8.00 4.64 -0.64 -3.13 113.55 123.55 1xxt h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1xxt h SER 138 Cb 0.43 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.52 1xxt h SER 138 CO 0.00 0.22 0.00 0.29 -0.87 0.00 0.00 176.83 176.47 1xxt n LYS 139 N -3.61 3.51 -0.10 4.77 5.02 -1.26 -4.65 118.16 121.84 1xxt n LYS 139 Ca -0.01 -2.76 0.01 0.00 -2.02 0.00 0.00 58.31 53.53 1xxt n LYS 139 Cb 0.35 -1.80 0.30 0.00 -0.02 0.00 0.00 35.03 33.86 1xxt n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1xxt h TYR 140 N 3.30 0.73 0.00 2.13 0.99 -1.86 -3.46 116.97 118.79 1xxt h TYR 140 Ca 0.00 -0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.72 1xxt h TYR 140 Cb 1.36 -0.23 0.00 0.00 1.00 0.00 0.00 36.73 38.86 1xxt h TYR 140 CO 0.65 0.53 0.00 2.89 -0.00 0.00 0.00 178.16 182.22