#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pgh s LEU 2 N 0.00 4.11 1.11 7.52 1.43 -1.26 -5.06 118.68 126.52 2pgh s LEU 2 Ca 0.00 0.60 -0.13 0.00 -1.03 0.00 0.00 54.13 53.57 2pgh s LEU 2 Cb 0.00 -2.67 0.25 0.00 0.03 0.00 0.00 46.19 43.80 2pgh s LEU 2 CO 0.00 -0.22 1.05 -0.94 0.23 0.00 0.00 176.35 176.48 2pgh s SER 3 N 1.30 1.52 0.47 2.29 1.04 -1.26 -4.83 113.70 114.23 2pgh s SER 3 Ca 0.22 1.44 0.22 0.00 0.48 0.00 0.00 55.95 58.31 2pgh s SER 3 Cb -0.15 -2.18 1.15 0.00 0.10 0.00 0.00 66.02 64.94 2pgh s SER 3 CO 0.09 -3.85 1.97 0.00 0.98 0.00 0.00 173.24 172.43 2pgh h ALA 4 N -2.38 1.30 0.54 5.32 0.00 -2.00 -2.96 119.26 119.08 2pgh h ALA 4 Ca -0.59 -0.19 -0.03 0.00 0.00 0.00 0.00 54.91 54.11 2pgh h ALA 4 Cb 1.33 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 19.09 2pgh h ALA 4 CO 0.52 0.26 -0.26 0.00 0.00 0.00 0.00 179.25 179.77 2pgh h ALA 5 N 1.80 -1.14 -1.01 0.00 0.00 -2.00 -2.62 119.26 114.28 2pgh h ALA 5 Ca -0.00 -0.16 0.26 0.00 0.00 0.00 0.00 54.91 55.01 2pgh h ALA 5 Cb 0.48 0.28 -0.13 0.00 0.00 0.00 0.00 17.79 18.42 2pgh h ALA 5 CO 0.03 -1.09 0.60 -0.44 0.00 0.00 0.00 179.25 178.35 2pgh h ASP 6 N -0.75 0.64 0.01 0.00 3.32 -1.90 0.93 116.42 118.67 2pgh h ASP 6 Ca -0.07 0.14 -0.03 0.00 0.02 0.00 0.00 57.03 57.08 2pgh h ASP 6 Cb 0.55 0.04 -0.01 0.00 0.22 0.00 0.00 39.33 40.14 2pgh h ASP 6 CO 0.12 0.07 -0.08 0.11 -1.72 0.00 0.00 179.24 177.75 2pgh h LYS 7 N 0.54 0.17 0.02 3.56 1.57 -1.43 0.46 116.57 121.47 2pgh h LYS 7 Ca 0.65 -0.03 -0.05 0.00 -1.87 0.00 0.00 60.65 59.35 2pgh h LYS 7 Cb 1.31 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 33.59 2pgh h LYS 7 CO -0.48 0.27 -0.27 0.00 -0.57 0.00 0.00 179.45 178.40 2pgh h ALA 8 N 1.76 0.01 -0.43 3.86 0.00 0.12 -2.96 119.26 121.62 2pgh h ALA 8 Ca 0.04 -0.60 0.00 0.00 0.00 0.00 0.00 54.91 54.35 2pgh h ALA 8 Cb 0.25 0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 2pgh h ALA 8 CO 0.01 0.14 0.28 -0.91 0.00 0.00 0.00 179.25 178.77 2pgh h ASN 9 N -0.89 0.49 0.01 0.00 2.35 -0.94 -0.29 115.58 116.31 2pgh h ASN 9 Ca -0.06 -0.01 0.02 0.00 -0.55 0.00 0.00 56.30 55.70 2pgh h ASN 9 Cb 1.14 -0.12 -0.03 0.00 0.05 0.00 0.00 38.32 39.37 2pgh h ASN 9 CO 0.01 0.36 -0.13 0.58 -1.65 0.00 0.00 177.43 176.60 2pgh h VAL 10 N 0.58 0.69 0.00 2.81 2.07 -1.05 0.43 116.25 121.79 2pgh h VAL 10 Ca 0.16 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.67 2pgh h VAL 10 Cb -0.06 0.69 -0.00 0.00 -1.52 0.00 0.00 31.29 30.39 2pgh h VAL 10 CO -0.04 0.00 -0.04 0.11 0.02 0.00 0.00 177.57 177.62 2pgh h LYS 11 N -0.22 0.00 0.00 1.57 1.57 -1.28 -0.67 116.57 117.55 2pgh h LYS 11 Ca 0.04 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 2pgh h LYS 11 Cb 0.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.58 2pgh h LYS 11 CO -0.12 0.04 -0.01 0.00 -0.57 0.00 0.00 179.45 178.80 2pgh h ALA 12 N 1.96 0.00 -0.76 3.86 0.00 -0.29 -0.97 119.26 123.06 2pgh h ALA 12 Ca -0.00 -0.01 0.18 0.00 0.00 0.00 0.00 54.91 55.08 2pgh h ALA 12 Cb 0.07 0.01 -0.13 0.00 0.00 0.00 0.00 17.79 17.74 2pgh h ALA 12 CO 0.01 0.01 0.03 0.00 0.00 0.00 0.00 179.25 179.29 2pgh h ALA 13 N -1.24 0.83 -0.10 0.00 0.00 -0.08 1.35 119.26 120.01 2pgh h ALA 13 Ca 0.00 0.24 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 2pgh h ALA 13 Cb 0.01 0.40 -0.00 0.00 0.00 0.00 0.00 17.79 18.20 2pgh h ALA 13 CO 0.00 -0.42 0.01 2.35 0.00 0.00 0.00 179.25 181.19 2pgh h TRP 14 N 0.12 0.18 -0.59 0.00 2.91 -1.26 -2.07 115.95 115.24 2pgh h TRP 14 Ca 0.42 -0.03 0.13 0.00 1.13 0.00 0.00 58.89 60.54 2pgh h TRP 14 Cb 0.75 -0.05 -0.03 0.00 -0.51 0.00 0.00 29.16 29.32 2pgh h TRP 14 CO -0.40 0.39 0.40 0.78 -1.03 0.00 0.00 178.44 178.58 2pgh h GLY 15 N -0.08 0.39 2.00 2.65 0.00 0.15 0.14 103.07 108.32 2pgh h GLY 15 Ca 0.03 -0.11 -0.16 0.00 0.00 0.00 0.00 47.33 47.09 2pgh h GLY 15 CO 0.00 0.05 -0.79 1.70 0.00 0.00 0.00 176.54 177.51 2pgh h LYS 16 N 0.26 0.00 -0.34 4.80 3.11 0.19 -3.07 116.57 121.51 2pgh h LYS 16 Ca 0.28 0.00 -0.01 0.00 -2.81 0.00 0.00 60.65 58.11 2pgh h LYS 16 Cb 0.75 0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 31.97 2pgh h LYS 16 CO -0.06 0.79 0.17 0.28 -2.81 0.00 0.00 179.45 177.81 2pgh h VAL 17 N 0.00 1.15 0.00 2.00 2.07 -0.05 -3.46 116.25 117.96 2pgh h VAL 17 Ca -0.01 -0.43 0.00 0.00 0.82 0.00 0.00 66.70 67.08 2pgh h VAL 17 Cb 1.47 0.82 0.00 0.00 -1.52 0.00 0.00 31.29 32.06 2pgh h VAL 17 CO 0.10 0.16 0.00 0.61 0.02 0.00 0.00 177.57 178.46 2pgh n GLY 18 N -0.89 2.93 0.33 2.17 0.00 -0.87 -2.41 105.19 106.45 2pgh n GLY 18 Ca -0.01 -0.09 0.22 0.00 0.00 0.00 0.00 46.02 46.14 2pgh n GLY 18 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 2pgh h GLY 19 N 0.00 1.76 1.57 -0.02 0.00 -1.91 -1.65 103.07 102.82 2pgh h GLY 19 Ca 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 47.33 47.31 2pgh h GLY 19 CO 0.00 -0.61 0.20 1.46 0.00 0.00 0.00 176.54 177.59 2pgh h GLN 20 N 0.07 0.00 -1.00 4.80 4.20 -1.85 -3.31 115.11 118.03 2pgh h GLN 20 Ca 0.71 0.00 0.23 0.00 0.06 0.00 0.00 58.65 59.65 2pgh h GLN 20 Cb 1.67 0.00 -0.19 0.00 0.30 0.00 0.00 27.48 29.26 2pgh h GLN 20 CO -0.79 0.00 -0.12 0.00 -0.67 0.00 0.00 178.83 177.25 2pgh n ALA 21 N -2.08 0.37 0.24 3.87 0.00 -0.62 -1.30 120.51 120.98 2pgh n ALA 21 Ca -0.01 1.08 -0.15 0.00 0.00 0.00 0.00 53.44 54.36 2pgh n ALA 21 Cb 0.28 -0.72 -0.08 0.00 0.00 0.00 0.00 19.45 18.94 2pgh n ALA 21 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 2pgh h GLY 22 N 0.00 -0.72 0.28 0.00 0.00 -1.85 -1.05 103.07 99.74 2pgh h GLY 22 Ca 0.54 0.33 0.24 0.00 0.00 0.00 0.00 47.33 48.43 2pgh h GLY 22 CO -0.98 -0.27 0.61 0.00 0.00 0.00 0.00 176.54 175.90 2pgh h ALA 23 N -0.14 2.62 -0.04 3.60 0.00 -1.46 0.20 119.26 124.03 2pgh h ALA 23 Ca -0.03 -0.01 -0.22 0.00 0.00 0.00 0.00 54.91 54.64 2pgh h ALA 23 Cb 0.58 0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.41 2pgh h ALA 23 CO 0.00 -0.88 -0.89 0.45 0.00 0.00 0.00 179.25 177.93 2pgh h HIS 24 N 0.13 0.76 -1.00 0.00 3.86 -0.75 -1.92 115.15 116.22 2pgh h HIS 24 Ca 0.43 -0.38 0.08 0.00 -1.16 0.00 0.00 60.37 59.33 2pgh h HIS 24 Cb 1.49 -0.10 -0.07 0.00 1.06 0.00 0.00 27.41 29.80 2pgh h HIS 24 CO -0.00 1.19 0.64 0.78 0.86 0.00 0.00 177.93 181.41 2pgh h GLY 25 N 0.98 1.55 0.39 2.45 0.00 0.65 -0.16 103.07 108.93 2pgh h GLY 25 Ca -0.07 -0.46 -0.01 0.00 0.00 0.00 0.00 47.33 46.78 2pgh h GLY 25 CO 0.16 0.30 -0.08 0.00 0.00 0.00 0.00 176.54 176.92 2pgh h ALA 26 N 1.47 -0.23 -0.87 3.60 0.00 -1.50 -2.82 119.26 118.92 2pgh h ALA 26 Ca 0.44 -0.22 0.17 0.00 0.00 0.00 0.00 54.91 55.30 2pgh h ALA 26 Cb 0.22 0.09 -0.10 0.00 0.00 0.00 0.00 17.79 18.00 2pgh h ALA 26 CO -0.19 -0.33 0.43 1.49 0.00 0.00 0.00 179.25 180.65 2pgh h GLU 27 N -0.84 0.54 -0.09 0.00 4.81 -1.11 0.33 114.58 118.23 2pgh h GLU 27 Ca -0.02 -0.03 -0.00 0.00 -0.13 0.00 0.00 59.36 59.17 2pgh h GLU 27 Cb 0.52 -0.12 -0.00 0.00 0.63 0.00 0.00 28.75 29.78 2pgh h GLU 27 CO 0.04 0.36 0.05 0.00 -0.73 0.00 0.00 179.01 178.73 2pgh h ALA 28 N 1.60 1.92 0.13 2.92 0.00 -1.02 -1.59 119.26 123.22 2pgh h ALA 28 Ca 0.49 -0.01 -0.28 0.00 0.00 0.00 0.00 54.91 55.11 2pgh h ALA 28 Cb 0.78 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.54 2pgh h ALA 28 CO -0.41 0.07 -1.30 -0.07 0.00 0.00 0.00 179.25 177.54 2pgh h LEU 29 N 0.12 0.43 0.24 0.00 3.38 -0.09 -2.85 115.31 116.54 2pgh h LEU 29 Ca 0.03 -0.48 -0.01 0.00 0.09 0.00 0.00 57.88 57.51 2pgh h LEU 29 Cb -0.00 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.61 2pgh h LEU 29 CO -0.01 1.38 -0.12 -0.33 0.09 0.00 0.00 178.44 179.46 2pgh h GLU 30 N 0.08 -0.31 -0.17 1.13 5.08 -0.79 0.12 114.58 119.72 2pgh h GLU 30 Ca -0.16 0.02 0.05 0.00 -1.00 0.00 0.00 59.36 58.27 2pgh h GLU 30 Cb 1.99 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 31.30 2pgh h GLU 30 CO 0.20 -0.07 0.32 0.00 -1.00 0.00 0.00 179.01 178.46 2pgh h ARG 31 N -0.53 0.00 0.00 2.33 3.08 -1.40 -1.06 114.38 116.80 2pgh h ARG 31 Ca -0.03 0.00 -0.07 0.00 0.07 0.00 0.00 59.98 59.94 2pgh h ARG 31 Cb 0.39 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.43 2pgh h ARG 31 CO 0.05 0.00 -0.47 1.98 -1.07 0.00 0.00 179.97 180.46 2pgh h MET 32 N 0.00 0.00 -0.21 0.04 4.05 -1.05 -2.50 114.93 115.26 2pgh h MET 32 Ca 0.08 0.00 0.06 0.00 -0.28 0.00 0.00 59.70 59.56 2pgh h MET 32 Cb 0.72 0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 31.51 2pgh h MET 32 CO -0.00 0.69 0.18 0.74 0.23 0.00 0.00 176.91 178.75 2pgh h PHE 33 N -1.00 0.00 0.00 1.39 0.04 0.01 0.31 116.94 117.69 2pgh h PHE 33 Ca -0.11 0.00 -0.22 0.00 2.80 0.00 0.00 57.97 60.44 2pgh h PHE 33 Cb 0.86 0.00 -0.04 0.00 2.20 0.00 0.00 35.95 38.97 2pgh h PHE 33 CO 0.11 0.00 -1.81 1.28 -0.60 0.00 0.00 178.31 177.28 2pgh n LEU 34 N -4.18 0.50 0.06 1.54 4.32 -0.48 -3.35 117.00 115.41 2pgh n LEU 34 Ca 0.02 0.23 -0.15 0.00 -0.02 0.00 0.00 56.01 56.08 2pgh n LEU 34 Cb 0.32 0.20 -0.14 0.00 -1.62 0.00 0.00 43.42 42.17 2pgh n LEU 34 CO 0.32 0.26 -0.28 1.23 -1.22 0.00 0.00 177.39 177.70 2pgh h GLY 35 N 3.81 0.24 -6.22 -0.72 0.00 -0.90 -3.39 103.07 95.89 2pgh h GLY 35 Ca -0.27 -0.63 -0.58 0.00 0.00 0.00 0.00 47.33 45.85 2pgh h GLY 35 CO 0.04 0.55 -0.90 0.69 0.00 0.00 0.00 176.54 176.92 2pgh n PHE 36 N -3.42 0.98 0.22 5.60 3.72 0.10 -4.98 117.46 119.68 2pgh n PHE 36 Ca -0.14 -3.75 0.16 0.00 -0.05 0.00 0.00 57.45 53.66 2pgh n PHE 36 Cb 1.03 -0.33 0.67 0.00 -0.94 0.00 0.00 39.48 39.91 2pgh n PHE 36 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 2pgh h PRO 37 N 4.45 0.00 0.00 -1.08 0.13 -1.71 -0.44 132.00 133.35 2pgh h PRO 37 Ca 0.15 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.28 2pgh h PRO 37 Cb 0.81 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.94 2pgh h PRO 37 CO 0.57 0.00 -0.00 1.79 -0.23 0.00 0.00 178.00 180.13 2pgh h THR 38 N 0.00 0.06 0.00 1.56 1.35 -1.91 -1.75 112.91 112.22 2pgh h THR 38 Ca 0.09 -0.05 0.00 0.00 -0.55 0.00 0.00 66.41 65.91 2pgh h THR 38 Cb 1.12 1.04 0.00 0.00 -1.73 0.00 0.00 68.15 68.58 2pgh h THR 38 CO -0.00 0.00 -0.35 0.35 -0.25 0.00 0.00 175.52 175.27 2pgh n THR 39 N -3.17 0.17 0.26 6.82 -2.24 -0.17 -3.93 114.28 112.03 2pgh n THR 39 Ca -0.03 -0.11 0.13 0.00 -2.27 0.00 0.00 64.05 61.77 2pgh n THR 39 Cb 0.09 -0.14 0.72 0.00 -2.10 0.00 0.00 70.33 68.90 2pgh n THR 39 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 2pgh h LYS 40 N 0.00 0.00 0.00 -0.78 1.57 -1.51 -3.20 116.57 112.65 2pgh h LYS 40 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2pgh h LYS 40 Cb 0.60 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.91 2pgh h LYS 40 CO 0.00 0.12 0.00 0.25 -0.57 0.00 0.00 179.45 179.25 2pgh n THR 41 N -3.53 1.53 0.73 -0.16 -2.24 -1.25 -0.31 114.28 109.04 2pgh n THR 41 Ca -0.01 0.48 0.12 0.00 -2.27 0.00 0.00 64.05 62.36 2pgh n THR 41 Cb 0.26 -1.42 0.22 0.00 -2.10 0.00 0.00 70.33 67.29 2pgh n THR 41 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 2pgh n TYR 42 N -1.70 0.35 -2.66 4.78 4.02 -1.21 -4.12 117.16 116.62 2pgh n TYR 42 Ca 0.01 0.10 -0.27 0.00 -0.01 0.00 0.00 57.90 57.73 2pgh n TYR 42 Cb 0.06 -0.52 -0.01 0.00 -0.02 0.00 0.00 39.34 38.84 2pgh n TYR 42 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 2pgh n PHE 43 N -1.88 3.63 0.08 -0.72 3.01 0.57 -4.81 117.46 117.35 2pgh n PHE 43 Ca 0.04 -3.45 -0.08 0.00 1.01 0.00 0.00 57.45 54.98 2pgh n PHE 43 Cb 0.40 -0.24 0.02 0.00 -0.01 0.00 0.00 39.48 39.66 2pgh n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 2pgh h PRO 44 N 2.73 0.21 0.00 -1.08 0.13 -1.71 -2.95 132.00 129.33 2pgh h PRO 44 Ca 0.23 -0.20 0.00 0.00 -0.87 0.00 0.00 66.00 65.16 2pgh h PRO 44 Cb 0.77 0.05 0.00 0.00 0.13 0.00 0.00 31.00 31.95 2pgh h PRO 44 CO 0.84 0.91 0.00 -2.39 -0.23 0.00 0.00 178.00 177.12 2pgh n HIS 45 N -3.71 0.00 -3.80 1.56 1.44 -1.26 -4.77 115.22 104.67 2pgh n HIS 45 Ca -0.03 0.00 -0.21 0.00 -2.01 0.00 0.00 57.72 55.47 2pgh n HIS 45 Cb 0.76 -0.21 -0.03 0.00 0.12 0.00 0.00 29.99 30.63 2pgh n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 2pgh s PHE 46 N -2.41 3.03 -0.18 -1.40 0.08 -1.12 -5.11 117.98 110.88 2pgh s PHE 46 Ca 0.20 -0.22 -0.01 0.00 0.12 0.00 0.00 56.93 57.02 2pgh s PHE 46 Cb 0.12 -1.75 -0.00 0.00 -0.57 0.00 0.00 43.02 40.82 2pgh s PHE 46 CO 0.26 0.22 -0.12 1.21 -0.10 0.00 0.00 175.22 176.70 2pgh s ASN 47 N -4.01 3.88 -0.37 1.36 3.04 -1.26 -5.05 114.94 112.53 2pgh s ASN 47 Ca 0.40 -0.44 0.13 0.00 0.04 0.00 0.00 52.86 52.98 2pgh s ASN 47 Cb -0.07 -1.62 0.44 0.00 -1.54 0.00 0.00 41.25 38.45 2pgh s ASN 47 CO 0.27 0.05 1.00 0.00 -3.04 0.00 0.00 177.10 175.38 2pgh n LEU 48 N 4.31 2.68 0.08 3.21 -0.00 -1.26 -4.45 117.00 121.57 2pgh n LEU 48 Ca -0.19 -4.38 -0.10 0.00 -0.00 0.00 0.00 56.01 51.34 2pgh n LEU 48 Cb 0.51 0.09 -0.07 0.00 -0.00 0.00 0.00 43.42 43.96 2pgh n LEU 48 CO 0.29 1.87 0.37 0.77 -0.00 0.00 0.00 177.39 180.69 2pgh h SER 49 N 2.85 -0.24 0.00 1.45 4.64 -1.97 -3.48 113.55 116.80 2pgh h SER 49 Ca 0.06 -0.28 0.00 0.00 -0.47 0.00 0.00 61.79 61.10 2pgh h SER 49 Cb 1.05 0.06 0.00 0.00 -0.31 0.00 0.00 62.40 63.21 2pgh h SER 49 CO 0.64 0.29 0.00 1.57 -0.87 0.00 0.00 176.83 178.45 2pgh n HIS 50 N -4.97 0.00 -2.91 4.77 -0.00 -1.26 -5.00 115.22 105.85 2pgh n HIS 50 Ca -0.08 0.00 -0.22 0.00 0.46 0.00 0.00 57.72 57.89 2pgh n HIS 50 Cb 0.25 0.00 0.02 0.00 -0.12 0.00 0.00 29.99 30.15 2pgh n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 2pgh n GLY 51 N 0.00 -0.52 3.76 1.57 0.00 -1.26 -4.96 105.19 103.79 2pgh n GLY 51 Ca 0.00 0.10 -0.39 0.00 0.00 0.00 0.00 46.02 45.73 2pgh n GLY 51 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2pgh s SER 52 N -2.56 7.14 0.55 1.61 1.04 -1.26 -4.93 113.70 115.29 2pgh s SER 52 Ca 0.24 1.36 0.37 0.00 0.48 0.00 0.00 55.95 58.40 2pgh s SER 52 Cb -0.11 -2.42 1.27 0.00 0.10 0.00 0.00 66.02 64.85 2pgh s SER 52 CO 0.30 0.11 1.36 -0.67 0.98 0.00 0.00 173.24 175.32 2pgh n ASP 53 N 2.43 0.00 0.15 7.02 2.03 -1.26 -1.69 116.55 125.23 2pgh n ASP 53 Ca -0.06 0.84 -0.09 0.00 0.52 0.00 0.00 54.79 56.00 2pgh n ASP 53 Cb 0.50 -0.36 -0.05 0.00 -0.72 0.00 0.00 41.12 40.49 2pgh n ASP 53 CO 0.00 0.00 0.00 1.56 -1.92 0.00 0.00 177.20 176.84 2pgh h GLN 54 N 0.00 -0.43 -0.85 -0.67 4.20 -1.92 -1.67 115.11 113.76 2pgh h GLN 54 Ca 0.69 0.03 0.06 0.00 0.06 0.00 0.00 58.65 59.49 2pgh h GLN 54 Cb 3.21 0.10 -0.05 0.00 0.30 0.00 0.00 27.48 31.03 2pgh h GLN 54 CO -0.01 -0.19 0.56 0.28 -0.67 0.00 0.00 178.83 178.80 2pgh h VAL 55 N -1.06 1.07 -0.53 -0.54 2.07 -1.54 -0.38 116.25 115.34 2pgh h VAL 55 Ca -0.05 -0.33 0.04 0.00 0.82 0.00 0.00 66.70 67.18 2pgh h VAL 55 Cb 0.44 0.02 -0.03 0.00 -1.52 0.00 0.00 31.29 30.20 2pgh h VAL 55 CO 0.08 0.18 0.35 0.50 0.02 0.00 0.00 177.57 178.69 2pgh h LYS 56 N 0.97 0.56 0.23 1.57 3.64 -1.48 0.60 116.57 122.66 2pgh h LYS 56 Ca 0.36 -0.03 -0.34 0.00 -1.27 0.00 0.00 60.65 59.36 2pgh h LYS 56 Cb 0.18 -0.13 0.03 0.00 -0.41 0.00 0.00 32.23 31.90 2pgh h LYS 56 CO -0.13 0.37 -1.60 0.00 -2.27 0.00 0.00 179.45 175.82 2pgh h ALA 57 N 1.70 -0.02 -0.38 5.00 0.00 -0.29 -3.19 119.26 122.08 2pgh h ALA 57 Ca 0.22 -0.99 -0.10 0.00 0.00 0.00 0.00 54.91 54.04 2pgh h ALA 57 Cb 0.14 0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 2pgh h ALA 57 CO -0.06 0.84 -0.15 1.25 0.00 0.00 0.00 179.25 181.13 2pgh h HIS 58 N 0.12 0.88 -1.00 0.00 -0.00 -0.70 -3.00 115.15 111.45 2pgh h HIS 58 Ca -0.30 -0.21 0.15 0.00 -0.00 0.00 0.00 60.37 60.01 2pgh h HIS 58 Cb 2.14 -0.21 -0.09 0.00 -0.00 0.00 0.00 27.41 29.25 2pgh h HIS 58 CO 0.12 0.94 0.62 0.78 -0.00 0.00 0.00 177.93 180.39 2pgh h GLY 59 N 0.57 1.68 1.83 5.26 0.00 0.09 0.10 103.07 112.60 2pgh h GLY 59 Ca 0.09 -0.40 -0.13 0.00 0.00 0.00 0.00 47.33 46.90 2pgh h GLY 59 CO 0.05 0.07 -0.53 -1.61 0.00 0.00 0.00 176.54 174.52 2pgh h GLN 60 N 0.90 0.18 -0.01 4.80 5.75 -1.52 -0.83 115.11 124.38 2pgh h GLN 60 Ca 0.53 -0.11 -0.12 0.00 -0.15 0.00 0.00 58.65 58.80 2pgh h GLN 60 Cb 0.66 0.01 -0.02 0.00 1.07 0.00 0.00 27.48 29.20 2pgh h GLN 60 CO -0.30 0.67 -0.55 0.87 -2.65 0.00 0.00 178.83 176.87 2pgh h LYS 61 N 0.14 0.02 -0.10 1.69 1.57 -0.75 -1.27 116.57 117.87 2pgh h LYS 61 Ca 0.00 -0.01 -0.06 0.00 -1.87 0.00 0.00 60.65 58.71 2pgh h LYS 61 Cb 0.98 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.29 2pgh h LYS 61 CO 0.08 0.56 -0.17 0.28 -0.57 0.00 0.00 179.45 179.63 2pgh h VAL 62 N 0.01 1.38 -0.53 0.50 2.07 -0.34 -2.14 116.25 117.20 2pgh h VAL 62 Ca -0.00 -1.42 -0.03 0.00 0.82 0.00 0.00 66.70 66.07 2pgh h VAL 62 Cb 0.97 2.07 -0.02 0.00 -1.52 0.00 0.00 31.29 32.78 2pgh h VAL 62 CO 0.07 0.41 0.22 0.00 0.02 0.00 0.00 177.57 178.29 2pgh h ALA 63 N 0.53 0.68 -0.83 1.67 0.00 -1.08 -2.59 119.26 117.65 2pgh h ALA 63 Ca 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.77 2pgh h ALA 63 Cb 0.74 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 18.28 2pgh h ALA 63 CO 0.04 0.29 0.53 -0.44 0.00 0.00 0.00 179.25 179.66 2pgh h ASP 64 N 0.71 0.97 -0.88 0.00 3.32 -1.22 -0.12 116.42 119.19 2pgh h ASP 64 Ca 0.18 -0.04 0.02 0.00 0.02 0.00 0.00 57.03 57.21 2pgh h ASP 64 Cb 0.19 -0.24 -0.05 0.00 0.22 0.00 0.00 39.33 39.45 2pgh h ASP 64 CO -0.02 0.72 0.58 0.00 -1.72 0.00 0.00 179.24 178.81 2pgh h ALA 65 N 1.45 1.40 0.00 3.45 0.00 -1.01 -1.84 119.26 122.71 2pgh h ALA 65 Ca 0.30 -0.05 -0.14 0.00 0.00 0.00 0.00 54.91 55.01 2pgh h ALA 65 Cb -0.09 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.34 2pgh h ALA 65 CO -0.06 0.54 -0.68 -0.07 0.00 0.00 0.00 179.25 178.98 2pgh h LEU 66 N 1.16 0.00 -1.19 0.00 3.38 -0.95 -2.94 115.31 114.77 2pgh h LEU 66 Ca 0.33 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.26 2pgh h LEU 66 Cb -0.08 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 2pgh h LEU 66 CO -0.08 0.68 0.04 0.74 0.09 0.00 0.00 178.44 179.91 2pgh h THR 67 N 0.00 1.20 -0.07 0.22 2.02 -0.24 0.11 112.91 116.15 2pgh h THR 67 Ca -0.01 -0.77 -0.05 0.00 0.77 0.00 0.00 66.41 66.35 2pgh h THR 67 Cb 1.45 0.86 0.00 0.00 -1.74 0.00 0.00 68.15 68.72 2pgh h THR 67 CO 0.09 0.27 -0.15 0.50 0.37 0.00 0.00 175.52 176.60 2pgh h LYS 68 N 0.58 0.23 -0.55 6.66 3.64 -1.40 -2.49 116.57 123.25 2pgh h LYS 68 Ca 0.13 -0.15 0.02 0.00 -1.27 0.00 0.00 60.65 59.37 2pgh h LYS 68 Cb 0.31 0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.11 2pgh h LYS 68 CO 0.01 0.74 0.34 0.00 -2.27 0.00 0.00 179.45 178.27 2pgh h ALA 69 N 0.48 0.70 -0.24 5.00 0.00 -1.31 0.23 119.26 124.12 2pgh h ALA 69 Ca 0.00 -0.02 0.07 0.00 0.00 0.00 0.00 54.91 54.96 2pgh h ALA 69 Cb 0.74 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 2pgh h ALA 69 CO 0.03 0.08 0.19 0.28 0.00 0.00 0.00 179.25 179.83 2pgh h VAL 70 N 0.69 0.76 -0.02 0.00 2.07 -0.79 0.64 116.25 119.60 2pgh h VAL 70 Ca 0.21 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.73 2pgh h VAL 70 Cb -0.02 0.87 0.00 0.00 -1.52 0.00 0.00 31.29 30.62 2pgh h VAL 70 CO -0.08 0.00 -0.26 0.61 0.02 0.00 0.00 177.57 177.86 2pgh n GLY 71 N -1.54 -0.00 1.93 2.17 0.00 0.18 -4.15 105.19 103.78 2pgh n GLY 71 Ca 0.03 -0.55 -0.05 0.00 0.00 0.00 0.00 46.02 45.44 2pgh n GLY 71 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 2pgh n HIS 72 N 0.05 1.22 -0.51 1.61 -0.00 0.55 -4.91 115.22 113.23 2pgh n HIS 72 Ca 0.12 -1.72 0.41 0.00 -0.00 0.00 0.00 57.72 56.53 2pgh n HIS 72 Cb 0.44 -0.25 0.71 0.00 -0.00 0.00 0.00 29.99 30.89 2pgh n HIS 72 CO 0.00 0.00 0.00 -0.07 -0.00 0.00 0.00 176.34 176.27 2pgh h LEU 73 N 1.87 0.15 0.00 2.41 3.38 -1.47 0.38 115.31 122.03 2pgh h LEU 73 Ca 0.02 0.08 -0.15 0.00 0.09 0.00 0.00 57.88 57.92 2pgh h LEU 73 Cb 1.43 0.07 0.01 0.00 0.09 0.00 0.00 40.66 42.26 2pgh h LEU 73 CO 0.30 -0.10 -0.57 0.44 0.09 0.00 0.00 178.44 178.59 2pgh h ASP 74 N 0.06 0.50 -4.13 -0.43 5.19 -1.91 -3.39 116.42 112.31 2pgh h ASP 74 Ca 0.82 -0.77 -0.63 0.00 -0.62 0.00 0.00 57.03 55.83 2pgh h ASP 74 Cb 2.88 -0.15 -0.41 0.00 0.18 0.00 0.00 39.33 41.82 2pgh h ASP 74 CO -0.25 1.20 -0.63 -0.62 -3.12 0.00 0.00 179.24 175.82 2pgh s ASP 75 N -6.71 4.30 0.02 6.45 2.15 0.12 -4.94 116.67 118.06 2pgh s ASP 75 Ca -0.13 -3.09 -0.19 0.00 0.43 0.00 0.00 52.55 49.56 2pgh s ASP 75 Cb 0.03 -1.58 -0.21 0.00 -0.30 0.00 0.00 42.92 40.86 2pgh s ASP 75 CO 0.81 -0.21 1.16 0.25 -0.17 0.00 0.00 175.17 177.01 2pgh h LEU 76 N 6.37 0.54 -0.34 -1.34 5.85 -1.75 -3.08 115.31 121.55 2pgh h LEU 76 Ca -0.04 -0.70 0.07 0.00 0.84 0.00 0.00 57.88 58.05 2pgh h LEU 76 Cb 0.88 -0.16 -0.07 0.00 0.37 0.00 0.00 40.66 41.68 2pgh h LEU 76 CO 0.67 1.16 -0.11 -0.65 -0.34 0.00 0.00 178.44 179.17 2pgh h PRO 77 N -0.03 -0.03 0.36 5.25 0.11 -1.92 -0.84 132.00 134.90 2pgh h PRO 77 Ca -0.05 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.04 2pgh h PRO 77 Cb 1.19 0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.31 2pgh h PRO 77 CO 0.10 -0.02 -0.17 0.78 -0.21 0.00 0.00 178.00 178.48 2pgh h GLY 78 N -0.03 -0.51 -0.97 -0.55 0.00 -1.96 0.60 103.07 99.65 2pgh h GLY 78 Ca 0.17 0.19 0.32 0.00 0.00 0.00 0.00 47.33 48.01 2pgh h GLY 78 CO -0.37 -0.19 0.21 0.00 0.00 0.00 0.00 176.54 176.19 2pgh n ALA 79 N -2.45 0.69 0.74 3.60 0.00 -1.03 0.18 120.51 122.22 2pgh n ALA 79 Ca -0.10 1.02 0.12 0.00 0.00 0.00 0.00 53.44 54.48 2pgh n ALA 79 Cb 0.27 -0.85 0.18 0.00 0.00 0.00 0.00 19.45 19.05 2pgh n ALA 79 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 2pgh n LEU 80 N -5.35 0.60 0.00 0.00 4.77 -0.35 -4.88 117.00 111.80 2pgh n LEU 80 Ca 0.28 0.10 0.00 0.00 -0.03 0.00 0.00 56.01 56.37 2pgh n LEU 80 Cb 0.94 -0.20 0.00 0.00 -2.33 0.00 0.00 43.42 41.83 2pgh n LEU 80 CO -0.04 0.03 0.00 -1.20 -1.33 0.00 0.00 177.39 174.85 2pgh n SER 81 N -1.85 0.00 0.04 -1.43 7.64 0.47 0.11 113.62 118.60 2pgh n SER 81 Ca 0.04 0.00 0.11 0.00 1.01 0.00 0.00 58.87 60.03 2pgh n SER 81 Cb 0.40 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 63.54 2pgh n SER 81 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2pgh n ALA 82 N 0.00 2.88 -0.02 -0.43 0.00 -1.26 -4.17 120.51 117.51 2pgh n ALA 82 Ca 0.00 -0.39 -0.01 0.00 0.00 0.00 0.00 53.44 53.04 2pgh n ALA 82 Cb 0.00 -0.93 0.27 0.00 0.00 0.00 0.00 19.45 18.79 2pgh n ALA 82 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 2pgh h LEU 83 N 0.00 0.54 0.15 0.00 3.38 0.42 -0.08 115.31 119.72 2pgh h LEU 83 Ca 0.00 -0.11 -0.01 0.00 0.09 0.00 0.00 57.88 57.86 2pgh h LEU 83 Cb 0.93 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.54 2pgh h LEU 83 CO 0.00 0.61 -0.07 0.77 0.09 0.00 0.00 178.44 179.84 2pgh h SER 84 N 0.55 -0.17 -0.27 -0.43 4.64 -1.72 -1.20 113.55 114.95 2pgh h SER 84 Ca 0.12 -0.23 -0.03 0.00 -0.47 0.00 0.00 61.79 61.17 2pgh h SER 84 Cb 0.35 0.04 -0.02 0.00 -0.31 0.00 0.00 62.40 62.47 2pgh h SER 84 CO 0.01 0.15 0.08 0.44 -0.87 0.00 0.00 176.83 176.64 2pgh h ASP 85 N -0.51 0.47 0.89 4.97 3.32 -1.71 0.18 116.42 124.04 2pgh h ASP 85 Ca -0.02 -0.06 0.00 0.00 0.02 0.00 0.00 57.03 56.97 2pgh h ASP 85 Cb 0.39 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 39.82 2pgh h ASP 85 CO 0.03 0.48 0.00 -0.11 -1.72 0.00 0.00 179.24 177.92 2pgh n LEU 86 N -4.34 0.74 -0.11 1.55 0.00 -0.05 -3.07 117.00 111.72 2pgh n LEU 86 Ca 0.02 0.66 -0.18 0.00 0.00 0.00 0.00 56.01 56.50 2pgh n LEU 86 Cb 0.19 -0.53 -0.06 0.00 0.00 0.00 0.00 43.42 43.02 2pgh n LEU 86 CO 0.38 -0.50 -0.99 1.41 0.00 0.00 0.00 177.39 177.69 2pgh n HIS 87 N -2.29 0.10 0.00 1.96 8.25 -0.22 -3.67 115.22 119.35 2pgh n HIS 87 Ca 0.03 0.05 0.00 0.00 -0.26 0.00 0.00 57.72 57.53 2pgh n HIS 87 Cb 0.27 -0.76 0.00 0.00 1.12 0.00 0.00 29.99 30.62 2pgh n HIS 87 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2pgh n ALA 88 N -4.27 0.00 -1.86 -1.41 0.00 0.48 -2.13 120.51 111.32 2pgh n ALA 88 Ca -0.32 0.00 -0.41 0.00 0.00 0.00 0.00 53.44 52.71 2pgh n ALA 88 Cb 0.67 0.00 -0.00 0.00 0.00 0.00 0.00 19.45 20.12 2pgh n ALA 88 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.50 175.11 2pgh n HIS 89 N -0.36 3.09 0.00 0.00 -0.00 -1.18 -2.57 115.22 114.21 2pgh n HIS 89 Ca 0.00 -2.93 0.00 0.00 -0.00 0.00 0.00 57.72 54.79 2pgh n HIS 89 Cb 0.00 -2.30 0.00 0.00 -0.00 0.00 0.00 29.99 27.69 2pgh n HIS 89 CO 0.00 0.00 0.00 1.17 -0.00 0.00 0.00 176.34 177.51 2pgh n LYS 90 N 4.62 0.00 0.24 -1.40 3.00 -1.26 -4.87 118.16 118.50 2pgh n LYS 90 Ca 0.54 0.00 0.13 0.00 -0.00 0.00 0.00 58.31 58.98 2pgh n LYS 90 Cb 0.34 0.00 0.45 0.00 0.00 0.00 0.00 35.03 35.83 2pgh n LYS 90 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 2pgh h LEU 91 N 0.00 0.00 -2.78 3.14 3.38 -1.68 -3.47 115.31 113.90 2pgh h LEU 91 Ca 0.00 0.00 -0.35 0.00 0.09 0.00 0.00 57.88 57.62 2pgh h LEU 91 Cb 0.00 0.00 0.14 0.00 0.09 0.00 0.00 40.66 40.89 2pgh h LEU 91 CO 0.00 0.09 -0.90 0.54 0.09 0.00 0.00 178.44 178.26 2pgh n ARG 92 N -3.17 -1.94 -2.30 1.13 1.74 -0.90 -4.90 116.66 106.32 2pgh n ARG 92 Ca 0.01 0.65 -0.43 0.00 -0.77 0.00 0.00 57.85 57.32 2pgh n ARG 92 Cb 0.42 -4.96 -0.02 0.00 -1.02 0.00 0.00 32.46 26.88 2pgh n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2pgh s VAL 93 N -3.44 4.06 0.46 1.55 1.01 -1.00 -4.99 120.40 118.04 2pgh s VAL 93 Ca 0.44 1.29 -0.24 0.00 0.00 0.00 0.00 61.98 63.46 2pgh s VAL 93 Cb -0.11 -3.83 -0.09 0.00 0.00 0.00 0.00 36.38 32.35 2pgh s VAL 93 CO 0.80 -0.11 1.22 -0.67 0.00 0.00 0.00 175.10 176.35 2pgh n ASP 94 N 6.68 2.25 0.28 3.32 -0.08 -1.26 -4.89 116.55 122.86 2pgh n ASP 94 Ca 0.15 1.05 0.17 0.00 -1.51 0.00 0.00 54.79 54.65 2pgh n ASP 94 Cb 0.44 -1.48 0.71 0.00 2.34 0.00 0.00 41.12 43.13 2pgh n ASP 94 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 2pgh h PRO 95 N 1.77 0.00 -0.12 -0.67 0.11 -2.00 -3.09 132.00 128.00 2pgh h PRO 95 Ca -0.48 0.00 -0.11 0.00 0.11 0.00 0.00 66.00 65.52 2pgh h PRO 95 Cb 1.31 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.41 2pgh h PRO 95 CO 0.58 0.02 -0.43 0.28 -0.21 0.00 0.00 178.00 178.24 2pgh h VAL 96 N 0.00 1.32 -0.00 3.15 2.07 -2.01 -2.71 116.25 118.07 2pgh h VAL 96 Ca -0.00 -1.58 0.00 0.00 0.82 0.00 0.00 66.70 65.94 2pgh h VAL 96 Cb 0.48 1.70 -0.00 0.00 -1.52 0.00 0.00 31.29 31.96 2pgh h VAL 96 CO 0.00 0.47 0.07 0.78 0.02 0.00 0.00 177.57 178.91 2pgh h ASN 97 N 0.23 0.00 0.04 0.57 2.35 -1.91 0.20 115.58 117.06 2pgh h ASN 97 Ca 0.02 0.00 -0.26 0.00 -0.55 0.00 0.00 56.30 55.51 2pgh h ASN 97 Cb 0.86 0.00 0.02 0.00 0.05 0.00 0.00 38.32 39.25 2pgh h ASN 97 CO 0.07 0.00 -1.03 -0.26 -1.65 0.00 0.00 177.43 174.56 2pgh h PHE 98 N 0.00 0.95 -0.68 1.19 0.04 -1.66 -2.61 116.94 114.17 2pgh h PHE 98 Ca 0.00 -0.55 -0.01 0.00 2.80 0.00 0.00 57.97 60.21 2pgh h PHE 98 Cb 0.13 -0.10 -0.03 0.00 2.20 0.00 0.00 35.95 38.15 2pgh h PHE 98 CO 0.00 1.39 0.36 1.57 -0.60 0.00 0.00 178.31 181.03 2pgh h LYS 99 N 0.25 0.94 0.00 1.51 5.09 -0.69 -1.73 116.57 121.94 2pgh h LYS 99 Ca -0.14 -0.10 -0.13 0.00 0.09 0.00 0.00 60.65 60.36 2pgh h LYS 99 Cb 1.71 -0.19 -0.02 0.00 0.10 0.00 0.00 32.23 33.83 2pgh h LYS 99 CO 0.20 0.70 -0.63 -0.07 -2.09 0.00 0.00 179.45 177.55 2pgh h LEU 100 N 0.95 0.00 0.00 7.07 3.38 -1.26 -3.12 115.31 122.33 2pgh h LEU 100 Ca 0.24 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.21 2pgh h LEU 100 Cb 0.03 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.78 2pgh h LEU 100 CO -0.04 0.63 -0.04 -0.11 0.09 0.00 0.00 178.44 178.98 2pgh n LEU 101 N -3.47 0.67 -0.02 1.67 7.94 -0.76 -2.71 117.00 120.32 2pgh n LEU 101 Ca 0.00 0.54 -0.20 0.00 -1.11 0.00 0.00 56.01 55.24 2pgh n LEU 101 Cb 0.71 -0.34 -0.13 0.00 0.53 0.00 0.00 43.42 44.18 2pgh n LEU 101 CO 0.42 -0.14 -0.26 0.28 -1.11 0.00 0.00 177.39 176.58 2pgh h SER 102 N 0.00 0.25 0.36 1.96 0.02 -1.30 -2.94 113.55 111.91 2pgh h SER 102 Ca 0.00 -0.82 -0.07 0.00 -0.84 0.00 0.00 61.79 60.06 2pgh h SER 102 Cb 0.70 -0.08 -0.01 0.00 0.14 0.00 0.00 62.40 63.15 2pgh h SER 102 CO 0.00 1.47 -0.32 -0.74 -1.14 0.00 0.00 176.83 176.10 2pgh h HIS 103 N -0.56 0.00 0.00 3.45 -0.00 -1.62 0.19 115.15 116.60 2pgh h HIS 103 Ca -0.25 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.12 2pgh h HIS 103 Cb 1.53 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.94 2pgh h HIS 103 CO 0.15 0.32 -0.33 0.00 -0.00 0.00 0.00 177.93 178.07 2pgh h LEU 105 N 0.00 0.49 0.25 0.00 5.85 -1.16 -3.16 115.31 117.58 2pgh h LEU 105 Ca 0.00 -0.90 -0.01 0.00 0.84 0.00 0.00 57.88 57.81 2pgh h LEU 105 Cb 0.76 -0.16 0.00 0.00 0.37 0.00 0.00 40.66 41.63 2pgh h LEU 105 CO 0.00 1.71 -0.12 -0.07 -0.34 0.00 0.00 178.44 179.62 2pgh h LEU 106 N -0.10 -0.30 -1.73 2.25 4.07 -0.70 -1.98 115.31 116.83 2pgh h LEU 106 Ca -0.33 0.01 0.16 0.00 0.08 0.00 0.00 57.88 57.81 2pgh h LEU 106 Cb 1.93 0.08 -0.04 0.00 1.08 0.00 0.00 40.66 43.71 2pgh h LEU 106 CO 0.11 -0.21 0.49 0.58 -1.08 0.00 0.00 178.44 178.33 2pgh h VAL 107 N -0.34 0.75 0.71 1.22 2.07 -1.31 -1.67 116.25 117.67 2pgh h VAL 107 Ca -0.03 -0.09 -0.03 0.00 0.82 0.00 0.00 66.70 67.36 2pgh h VAL 107 Cb 0.27 0.46 0.01 0.00 -1.52 0.00 0.00 31.29 30.50 2pgh h VAL 107 CO 0.05 0.05 -0.34 0.74 0.02 0.00 0.00 177.57 178.09 2pgh h THR 108 N 0.26 0.13 -0.98 2.57 2.02 -1.33 -1.68 112.91 113.90 2pgh h THR 108 Ca 0.35 -0.25 0.28 0.00 0.77 0.00 0.00 66.41 67.56 2pgh h THR 108 Cb 1.00 0.17 -0.14 0.00 -1.74 0.00 0.00 68.15 67.44 2pgh h THR 108 CO -0.08 0.02 0.54 -0.07 0.37 0.00 0.00 175.52 176.29 2pgh h LEU 109 N -1.17 0.51 -0.09 2.58 3.38 -0.77 0.56 115.31 120.31 2pgh h LEU 109 Ca -0.10 0.17 -0.03 0.00 0.09 0.00 0.00 57.88 58.01 2pgh h LEU 109 Cb 0.75 0.11 -0.00 0.00 0.09 0.00 0.00 40.66 41.61 2pgh h LEU 109 CO 0.16 -0.04 -0.06 0.00 0.09 0.00 0.00 178.44 178.59 2pgh h ALA 110 N 1.79 0.13 -0.69 1.53 0.00 -1.24 0.65 119.26 121.42 2pgh h ALA 110 Ca 0.67 -0.27 0.14 0.00 0.00 0.00 0.00 54.91 55.46 2pgh h ALA 110 Cb 1.42 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 19.13 2pgh h ALA 110 CO -0.56 -0.08 0.47 0.00 0.00 0.00 0.00 179.25 179.08 2pgh h ALA 111 N 0.61 2.14 0.00 0.00 0.00 0.05 -2.35 119.26 119.72 2pgh h ALA 111 Ca 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.92 2pgh h ALA 111 Cb 0.54 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.28 2pgh h ALA 111 CO 0.02 -0.33 -1.49 0.72 0.00 0.00 0.00 179.25 178.17 2pgh n HIS 112 N -4.46 0.16 -2.65 0.00 -0.00 -0.68 -4.61 115.22 102.97 2pgh n HIS 112 Ca 0.13 0.05 -0.10 0.00 -0.00 0.00 0.00 57.72 57.79 2pgh n HIS 112 Cb 0.51 -0.44 0.03 0.00 -0.00 0.00 0.00 29.99 30.09 2pgh n HIS 112 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 2pgh n HIS 113 N -2.09 1.48 0.14 4.41 1.44 0.22 -4.86 115.22 115.97 2pgh n HIS 113 Ca -0.01 -2.71 0.17 0.00 -2.01 0.00 0.00 57.72 53.17 2pgh n HIS 113 Cb 0.49 -0.32 0.76 0.00 0.12 0.00 0.00 29.99 31.05 2pgh n HIS 113 CO 0.00 0.00 0.00 -1.00 -2.81 0.00 0.00 176.34 172.53 2pgh h PRO 114 N 2.86 0.00 0.48 -1.40 0.13 -1.64 0.11 132.00 132.54 2pgh h PRO 114 Ca -0.05 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 65.07 2pgh h PRO 114 Cb 1.17 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 2pgh h PRO 114 CO 0.50 0.00 -0.38 0.38 -0.23 0.00 0.00 178.00 178.27 2pgh h ASP 115 N 0.00 -0.99 -2.99 1.44 2.03 -1.89 -3.34 116.42 110.68 2pgh h ASP 115 Ca 0.13 0.07 -0.67 0.00 -0.73 0.00 0.00 57.03 55.83 2pgh h ASP 115 Cb 0.65 0.31 -0.38 0.00 -0.83 0.00 0.00 39.33 39.08 2pgh h ASP 115 CO -0.00 -0.53 -0.22 -0.67 -1.03 0.00 0.00 179.24 176.79 2pgh n ASP 116 N -4.71 4.06 -2.74 4.15 -0.08 0.35 -4.67 116.55 112.92 2pgh n ASP 116 Ca -0.10 -3.24 -0.09 0.00 -1.51 0.00 0.00 54.79 49.84 2pgh n ASP 116 Cb 0.36 -0.93 0.06 0.00 2.34 0.00 0.00 41.12 42.96 2pgh n ASP 116 CO 0.00 0.00 0.00 0.33 0.12 0.00 0.00 177.20 177.65 2pgh n PHE 117 N 1.82 -0.71 -1.15 -0.67 7.35 -1.11 -4.92 117.46 118.07 2pgh n PHE 117 Ca 0.23 -2.51 -0.29 0.00 -0.76 0.00 0.00 57.45 54.12 2pgh n PHE 117 Cb 0.37 0.56 0.17 0.00 0.35 0.00 0.00 39.48 40.93 2pgh n PHE 117 CO 0.00 0.00 0.00 0.54 -0.76 0.00 0.00 176.76 176.54 2pgh s ASN 118 N -2.14 2.86 0.43 -2.13 2.20 -1.26 -4.71 114.94 110.18 2pgh s ASN 118 Ca 0.26 1.33 0.15 0.00 -0.94 0.00 0.00 52.86 53.66 2pgh s ASN 118 Cb 0.41 -2.00 1.05 0.00 -2.00 0.00 0.00 41.25 38.70 2pgh s ASN 118 CO -0.03 -3.00 1.92 -0.65 -2.94 0.00 0.00 177.10 172.40 2pgh h PRO 119 N -1.80 0.41 0.44 3.55 0.11 -2.00 -1.11 132.00 131.60 2pgh h PRO 119 Ca -0.53 -0.02 -0.02 0.00 0.11 0.00 0.00 66.00 65.54 2pgh h PRO 119 Cb 1.31 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.33 2pgh h PRO 119 CO 0.56 0.27 -0.21 0.77 -0.21 0.00 0.00 178.00 179.18 2pgh h SER 120 N 0.42 -0.51 -0.92 -2.05 0.02 -1.99 -0.93 113.55 107.59 2pgh h SER 120 Ca 0.36 -0.09 0.10 0.00 -0.84 0.00 0.00 61.79 61.32 2pgh h SER 120 Cb 0.82 0.13 -0.08 0.00 0.14 0.00 0.00 62.40 63.42 2pgh h SER 120 CO -0.12 -0.16 0.56 0.58 -1.14 0.00 0.00 176.83 176.55 2pgh h VAL 121 N -0.88 0.95 -0.84 2.27 2.07 -1.80 0.17 116.25 118.19 2pgh h VAL 121 Ca -0.06 -0.32 0.06 0.00 0.82 0.00 0.00 66.70 67.20 2pgh h VAL 121 Cb 0.57 -0.07 -0.06 0.00 -1.52 0.00 0.00 31.29 30.21 2pgh h VAL 121 CO 0.10 0.17 0.52 -0.74 0.02 0.00 0.00 177.57 177.64 2pgh h HIS 122 N 0.94 0.96 -0.27 1.57 6.17 -1.00 -0.22 115.15 123.29 2pgh h HIS 122 Ca 0.44 0.03 -0.14 0.00 0.71 0.00 0.00 60.37 61.40 2pgh h HIS 122 Cb 0.36 -0.31 -0.01 0.00 2.52 0.00 0.00 27.41 29.97 2pgh h HIS 122 CO -0.03 0.48 -0.41 0.00 0.71 0.00 0.00 177.93 178.68 2pgh h ALA 123 N 1.40 0.78 -0.13 5.26 0.00 0.43 -2.52 119.26 124.48 2pgh h ALA 123 Ca 0.37 -0.45 -0.19 0.00 0.00 0.00 0.00 54.91 54.64 2pgh h ALA 123 Cb 0.18 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 17.86 2pgh h ALA 123 CO -0.18 0.65 -0.70 0.66 0.00 0.00 0.00 179.25 179.69 2pgh h SER 124 N 0.53 0.66 0.08 0.00 4.64 -0.59 -2.80 113.55 116.08 2pgh h SER 124 Ca 0.04 -0.41 -0.12 0.00 -0.47 0.00 0.00 61.79 60.83 2pgh h SER 124 Cb 0.93 -0.19 -0.01 0.00 -0.31 0.00 0.00 62.40 62.81 2pgh h SER 124 CO 0.08 1.17 -0.42 -0.07 -0.87 0.00 0.00 176.83 176.72 2pgh h LEU 125 N 0.40 0.45 -0.76 5.97 3.38 -1.05 -1.70 115.31 122.00 2pgh h LEU 125 Ca -0.03 -0.20 0.00 0.00 0.09 0.00 0.00 57.88 57.74 2pgh h LEU 125 Cb 1.28 -0.13 -0.04 0.00 0.09 0.00 0.00 40.66 41.87 2pgh h LEU 125 CO 0.13 0.82 0.48 -0.78 0.09 0.00 0.00 178.44 179.18 2pgh h ASP 126 N 0.35 0.89 -0.05 -0.43 3.58 -1.36 -1.90 116.42 117.50 2pgh h ASP 126 Ca 0.03 -0.05 -0.02 0.00 0.42 0.00 0.00 57.03 57.41 2pgh h ASP 126 Cb 0.89 -0.22 -0.00 0.00 1.72 0.00 0.00 39.33 41.71 2pgh h ASP 126 CO 0.07 0.67 -0.05 0.11 -2.88 0.00 0.00 179.24 177.17 2pgh h LYS 127 N 1.03 0.12 -0.68 0.28 1.57 -1.30 -1.49 116.57 116.10 2pgh h LYS 127 Ca 0.27 -0.07 0.14 0.00 -1.87 0.00 0.00 60.65 59.12 2pgh h LYS 127 Cb -0.07 0.00 -0.13 0.00 0.08 0.00 0.00 32.23 32.11 2pgh h LYS 127 CO -0.05 0.58 -0.18 0.35 -0.57 0.00 0.00 179.45 179.58 2pgh h PHE 128 N -0.33 -0.38 -0.41 -1.35 3.57 -1.13 0.22 116.94 117.12 2pgh h PHE 128 Ca 0.01 0.06 -0.12 0.00 3.53 0.00 0.00 57.97 61.45 2pgh h PHE 128 Cb 0.56 0.28 -0.01 0.00 2.79 0.00 0.00 35.95 39.57 2pgh h PHE 128 CO 0.09 -0.30 -0.20 -0.07 -2.23 0.00 0.00 178.31 175.60 2pgh h LEU 129 N -0.01 0.89 -1.44 0.59 3.38 -1.27 -0.06 115.31 117.40 2pgh h LEU 129 Ca 0.33 -0.40 0.01 0.00 0.09 0.00 0.00 57.88 57.90 2pgh h LEU 129 Cb 0.50 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.98 2pgh h LEU 129 CO -0.71 1.10 0.38 0.00 0.09 0.00 0.00 178.44 179.30 2pgh h ALA 130 N 0.82 1.59 -0.27 1.53 0.00 -0.10 0.12 119.26 122.95 2pgh h ALA 130 Ca 0.09 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 2pgh h ALA 130 Cb 0.76 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 2pgh h ALA 130 CO 0.06 0.38 0.00 -0.97 0.00 0.00 0.00 179.25 178.72 2pgh h ASN 131 N 0.78 0.46 0.35 0.00 -0.00 -0.09 -2.01 115.58 115.08 2pgh h ASN 131 Ca 0.21 -0.31 -0.03 0.00 -0.00 0.00 0.00 56.30 56.17 2pgh h ASN 131 Cb -0.09 -0.12 -0.00 0.00 -0.00 0.00 0.00 38.32 38.10 2pgh h ASN 131 CO -0.05 0.66 -0.15 0.58 -0.00 0.00 0.00 177.43 178.47 2pgh h VAL 132 N 0.25 0.69 -0.00 2.57 2.07 -0.30 -3.10 116.25 118.43 2pgh h VAL 132 Ca 0.08 -0.61 -0.00 0.00 0.82 0.00 0.00 66.70 66.99 2pgh h VAL 132 Cb 0.42 1.38 0.00 0.00 -1.52 0.00 0.00 31.29 31.56 2pgh h VAL 132 CO 0.01 0.14 -0.01 0.28 0.02 0.00 0.00 177.57 178.02 2pgh h SER 133 N 0.00 0.01 -1.00 0.57 0.02 -0.15 -2.97 113.55 110.03 2pgh h SER 133 Ca -0.00 -0.70 0.14 0.00 -0.84 0.00 0.00 61.79 60.40 2pgh h SER 133 Cb 0.36 -0.00 -0.09 0.00 0.14 0.00 0.00 62.40 62.81 2pgh h SER 133 CO 0.02 0.70 0.63 0.71 -1.14 0.00 0.00 176.83 177.75 2pgh h THR 134 N -0.68 0.84 0.78 -2.27 1.35 -1.33 -0.47 112.91 111.13 2pgh h THR 134 Ca -0.00 -0.31 -0.03 0.00 -0.55 0.00 0.00 66.41 65.51 2pgh h THR 134 Cb 0.70 -0.14 -0.00 0.00 -1.73 0.00 0.00 68.15 66.98 2pgh h THR 134 CO 0.00 0.17 -0.46 0.58 -0.25 0.00 0.00 175.52 175.55 2pgh h VAL 135 N 0.91 0.07 -0.01 6.82 2.07 -1.59 1.06 116.25 125.57 2pgh h VAL 135 Ca 0.52 0.00 0.00 0.00 0.82 0.00 0.00 66.70 68.05 2pgh h VAL 135 Cb 0.64 0.07 -0.00 0.00 -1.52 0.00 0.00 31.29 30.47 2pgh h VAL 135 CO -0.30 0.00 0.04 -0.07 0.02 0.00 0.00 177.57 177.26 2pgh h LEU 136 N -1.16 0.00 -3.07 2.57 3.38 -1.26 -1.46 115.31 114.31 2pgh h LEU 136 Ca -0.10 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.87 2pgh h LEU 136 Cb 0.93 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.68 2pgh h LEU 136 CO 0.11 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.99 2pgh n THR 137 N -3.33 1.70 0.08 0.22 -2.24 -0.23 -3.60 114.28 106.88 2pgh n THR 137 Ca -0.03 -1.65 -0.23 0.00 -2.27 0.00 0.00 64.05 59.87 2pgh n THR 137 Cb 0.11 0.03 -0.15 0.00 -2.10 0.00 0.00 70.33 68.23 2pgh n THR 137 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 2pgh h SER 138 N 1.07 0.62 0.00 3.42 0.02 0.23 -3.31 113.55 115.60 2pgh h SER 138 Ca 0.00 -0.92 0.00 0.00 -0.84 0.00 0.00 61.79 60.03 2pgh h SER 138 Cb 1.02 -0.20 0.00 0.00 0.14 0.00 0.00 62.40 63.36 2pgh h SER 138 CO 0.08 1.66 0.00 0.29 -1.14 0.00 0.00 176.83 177.72 2pgh n LYS 139 N -3.80 0.51 0.20 3.45 4.01 -1.26 -3.11 118.16 118.16 2pgh n LYS 139 Ca -0.20 0.00 0.14 0.00 -0.51 0.00 0.00 58.31 57.74 2pgh n LYS 139 Cb 1.00 -1.25 0.45 0.00 -0.51 0.00 0.00 35.03 34.72 2pgh n LYS 139 CO 0.00 0.00 0.00 1.88 -1.11 0.00 0.00 177.40 178.17 2pgh h TYR 140 N 0.74 0.00 0.00 2.13 0.05 -1.91 -3.38 116.97 114.60 2pgh h TYR 140 Ca 0.00 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.78 2pgh h TYR 140 Cb 0.38 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.12 2pgh h TYR 140 CO 0.00 0.00 0.00 2.89 -1.05 0.00 0.00 178.16 180.00