#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1shr s LEU 2 N 0.00 4.46 0.67 7.52 1.43 -1.26 -5.07 118.68 126.43 1shr s LEU 2 Ca 0.00 1.53 -0.07 0.00 -1.03 0.00 0.00 54.13 54.56 1shr s LEU 2 Cb 0.00 -3.31 0.04 0.00 0.03 0.00 0.00 46.19 42.95 1shr s LEU 2 CO 0.00 0.00 0.99 -0.94 0.23 0.00 0.00 176.35 176.64 1shr s SER 3 N -0.08 5.14 0.26 2.29 1.04 -1.26 -4.89 113.70 116.20 1shr s SER 3 Ca 0.40 0.64 -0.03 0.00 0.48 0.00 0.00 55.95 57.44 1shr s SER 3 Cb -0.21 -1.42 0.37 0.00 0.10 0.00 0.00 66.02 64.86 1shr s SER 3 CO 0.25 -1.40 1.88 -0.65 0.98 0.00 0.00 173.24 174.30 1shr h PRO 4 N -0.48 1.14 -0.65 4.02 0.11 -2.00 -1.15 132.00 133.00 1shr h PRO 4 Ca -0.45 -0.07 -0.06 0.00 0.11 0.00 0.00 66.00 65.53 1shr h PRO 4 Cb 1.29 -0.26 -0.03 0.00 0.11 0.00 0.00 31.00 32.11 1shr h PRO 4 CO 0.61 0.75 0.17 0.00 -0.21 0.00 0.00 178.00 179.33 1shr h ALA 5 N 1.43 1.08 -0.53 -0.75 0.00 -1.99 -1.75 119.26 116.75 1shr h ALA 5 Ca 0.42 -0.22 0.01 0.00 0.00 0.00 0.00 54.91 55.12 1shr h ALA 5 Cb 0.12 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 17.63 1shr h ALA 5 CO -0.16 0.61 0.34 -0.44 0.00 0.00 0.00 179.25 179.60 1shr h ASP 6 N 0.97 0.57 -0.55 0.00 3.32 -1.60 0.96 116.42 120.09 1shr h ASP 6 Ca 0.21 -0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.23 1shr h ASP 6 Cb 0.32 -0.13 -0.03 0.00 0.22 0.00 0.00 39.33 39.71 1shr h ASP 6 CO -0.00 0.41 0.27 0.11 -1.72 0.00 0.00 179.24 178.31 1shr h LYS 7 N 0.68 0.79 -0.49 3.56 1.57 -0.96 -0.13 116.57 121.59 1shr h LYS 7 Ca 0.20 -0.11 -0.04 0.00 -1.87 0.00 0.00 60.65 58.83 1shr h LYS 7 Cb -0.04 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.11 1shr h LYS 7 CO -0.06 0.64 0.14 1.15 -0.57 0.00 0.00 179.45 180.75 1shr h THR 8 N 0.74 1.23 -0.53 -0.16 2.02 -1.00 -1.27 112.91 113.94 1shr h THR 8 Ca 0.19 -0.80 -0.01 0.00 0.77 0.00 0.00 66.41 66.56 1shr h THR 8 Cb 0.11 0.82 -0.03 0.00 -1.74 0.00 0.00 68.15 67.31 1shr h THR 8 CO -0.03 0.29 0.29 0.78 0.37 0.00 0.00 175.52 177.22 1shr h ASN 9 N 0.66 0.67 -0.34 4.18 2.35 -0.51 -0.59 115.58 122.00 1shr h ASN 9 Ca 0.16 -0.10 -0.04 0.00 -0.55 0.00 0.00 56.30 55.76 1shr h ASN 9 Cb 0.30 -0.17 -0.01 0.00 0.05 0.00 0.00 38.32 38.48 1shr h ASN 9 CO -0.00 0.58 0.04 0.58 -1.65 0.00 0.00 177.43 176.98 1shr h VAL 10 N 0.72 1.24 -0.57 2.81 2.07 -0.88 0.18 116.25 121.81 1shr h VAL 10 Ca 0.19 -0.86 -0.07 0.00 0.82 0.00 0.00 66.70 66.77 1shr h VAL 10 Cb 0.06 1.14 -0.02 0.00 -1.52 0.00 0.00 31.29 30.95 1shr h VAL 10 CO -0.03 0.29 0.07 0.11 0.02 0.00 0.00 177.57 178.03 1shr h LYS 11 N 0.40 0.96 -0.10 1.57 1.57 -1.13 0.64 116.57 120.48 1shr h LYS 11 Ca 0.10 -0.27 -0.01 0.00 -1.87 0.00 0.00 60.65 58.60 1shr h LYS 11 Cb 0.38 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.58 1shr h LYS 11 CO 0.01 0.92 0.01 0.00 -0.57 0.00 0.00 179.45 179.83 1shr h ALA 12 N 1.00 0.13 -0.36 3.86 0.00 -1.04 -1.82 119.26 121.03 1shr h ALA 12 Ca 0.17 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 1shr h ALA 12 Cb 0.44 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 1shr h ALA 12 CO 0.01 -0.22 0.15 0.00 0.00 0.00 0.00 179.25 179.19 1shr h ALA 13 N 0.78 0.46 0.00 0.00 0.00 -0.86 -2.07 119.26 117.57 1shr h ALA 13 Ca 0.03 -0.13 -0.07 0.00 0.00 0.00 0.00 54.91 54.74 1shr h ALA 13 Cb 0.29 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 1shr h ALA 13 CO 0.00 0.06 -0.32 2.35 0.00 0.00 0.00 179.25 181.35 1shr h TRP 14 N 0.43 0.00 -0.32 0.00 2.91 -0.88 -1.55 115.95 116.54 1shr h TRP 14 Ca 0.12 0.00 -0.12 0.00 1.13 0.00 0.00 58.89 60.02 1shr h TRP 14 Cb 0.18 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 28.82 1shr h TRP 14 CO -0.00 0.32 -0.31 0.78 -1.03 0.00 0.00 178.44 178.20 1shr h GLY 15 N 1.36 0.74 1.06 2.65 0.00 -1.03 -1.68 103.07 106.17 1shr h GLY 15 Ca -0.00 -0.68 -0.08 0.00 0.00 0.00 0.00 47.33 46.57 1shr h GLY 15 CO 0.04 0.62 0.06 0.50 0.00 0.00 0.00 176.54 177.76 1shr h LYS 16 N 0.58 1.04 -0.91 4.80 1.79 -0.66 -2.08 116.57 121.14 1shr h LYS 16 Ca 0.07 -0.30 0.04 0.00 -2.18 0.00 0.00 60.65 58.28 1shr h LYS 16 Cb 0.81 -0.11 -0.05 0.00 -1.58 0.00 0.00 32.23 31.30 1shr h LYS 16 CO 0.07 0.99 0.59 0.28 -1.08 0.00 0.00 179.45 180.30 1shr h VAL 17 N 0.95 1.13 0.00 0.50 2.07 -0.95 -3.46 116.25 116.49 1shr h VAL 17 Ca 0.18 -0.38 0.00 0.00 0.82 0.00 0.00 66.70 67.32 1shr h VAL 17 Cb 0.48 -0.07 0.00 0.00 -1.52 0.00 0.00 31.29 30.17 1shr h VAL 17 CO 0.02 0.20 0.00 0.61 0.02 0.00 0.00 177.57 178.42 1shr n GLY 18 N -1.39 2.74 0.00 2.17 0.00 -0.66 -1.34 105.19 106.70 1shr n GLY 18 Ca 0.12 -0.06 0.09 0.00 0.00 0.00 0.00 46.02 46.17 1shr n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1shr n ALA 19 N 8.27 2.14 1.38 4.61 0.00 -1.26 -2.50 120.51 133.15 1shr n ALA 19 Ca 0.00 -0.11 0.13 0.00 0.00 0.00 0.00 53.44 53.47 1shr n ALA 19 Cb 0.00 -1.29 0.43 0.00 0.00 0.00 0.00 19.45 18.59 1shr n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1shr n HIS 20 N -1.03 0.02 -0.11 0.00 -0.00 -0.45 -4.33 115.22 109.31 1shr n HIS 20 Ca 0.13 -0.01 -0.05 0.00 -0.00 0.00 0.00 57.72 57.79 1shr n HIS 20 Cb 0.07 0.00 0.02 0.00 -0.00 0.00 0.00 29.99 30.07 1shr n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1shr h ALA 21 N 4.41 0.30 -0.56 -1.41 0.00 -1.57 -1.58 119.26 118.84 1shr h ALA 21 Ca 0.00 0.13 0.08 0.00 0.00 0.00 0.00 54.91 55.12 1shr h ALA 21 Cb 0.60 0.23 -0.07 0.00 0.00 0.00 0.00 17.79 18.56 1shr h ALA 21 CO 0.00 -0.43 0.19 0.78 0.00 0.00 0.00 179.25 179.80 1shr h GLY 22 N 0.05 0.76 0.98 0.00 0.00 -1.85 0.99 103.07 104.00 1shr h GLY 22 Ca 0.18 -0.10 -0.01 0.00 0.00 0.00 0.00 47.33 47.40 1shr h GLY 22 CO -0.35 -0.02 0.27 -2.09 0.00 0.00 0.00 176.54 174.36 1shr h GLU 23 N 0.36 0.73 -0.28 4.80 4.81 -1.70 -1.71 114.58 121.60 1shr h GLU 23 Ca 0.28 -0.09 -0.07 0.00 -0.13 0.00 0.00 59.36 59.35 1shr h GLU 23 Cb 0.34 -0.14 -0.02 0.00 0.63 0.00 0.00 28.75 29.56 1shr h GLU 23 CO -0.29 0.58 -0.12 1.88 -0.73 0.00 0.00 179.01 180.32 1shr h TYR 24 N 0.69 0.51 -0.50 0.92 0.05 -0.54 -1.30 116.97 116.80 1shr h TYR 24 Ca 0.18 -0.08 -0.06 0.00 0.05 0.00 0.00 58.73 58.83 1shr h TYR 24 Cb 0.07 -0.14 -0.02 0.00 1.01 0.00 0.00 36.73 37.65 1shr h TYR 24 CO -0.01 0.59 0.10 0.78 -1.05 0.00 0.00 178.16 178.56 1shr h GLY 25 N 0.91 0.89 0.93 3.88 0.00 -0.34 -0.66 103.07 108.68 1shr h GLY 25 Ca 0.08 -0.58 -0.04 0.00 0.00 0.00 0.00 47.33 46.80 1shr h GLY 25 CO 0.03 0.54 0.10 0.00 0.00 0.00 0.00 176.54 177.21 1shr h ALA 26 N 0.98 0.52 -0.75 3.60 0.00 -0.99 -2.40 119.26 120.22 1shr h ALA 26 Ca 0.16 -0.18 -0.06 0.00 0.00 0.00 0.00 54.91 54.82 1shr h ALA 26 Cb 0.37 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 1shr h ALA 26 CO 0.01 0.19 0.24 1.49 0.00 0.00 0.00 179.25 181.17 1shr h GLU 27 N 0.49 1.15 -0.31 0.00 4.81 -1.11 -0.64 114.58 118.98 1shr h GLU 27 Ca 0.12 -0.24 0.03 0.00 -0.13 0.00 0.00 59.36 59.14 1shr h GLU 27 Cb 0.29 -0.17 -0.03 0.00 0.63 0.00 0.00 28.75 29.47 1shr h GLU 27 CO -0.00 0.98 0.12 0.00 -0.73 0.00 0.00 179.01 179.38 1shr h ALA 28 N 1.14 0.36 -0.36 2.92 0.00 -0.94 0.24 119.26 122.63 1shr h ALA 28 Ca 0.24 0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.17 1shr h ALA 28 Cb 0.30 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1shr h ALA 28 CO -0.01 -0.27 0.20 -0.07 0.00 0.00 0.00 179.25 179.10 1shr h LEU 29 N 0.27 0.45 -0.45 0.00 3.38 -1.14 0.28 115.31 118.09 1shr h LEU 29 Ca 0.14 -0.08 0.03 0.00 0.09 0.00 0.00 57.88 58.05 1shr h LEU 29 Cb 0.09 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 40.69 1shr h LEU 29 CO -0.12 0.40 0.25 -0.08 0.09 0.00 0.00 178.44 178.98 1shr h GLU 30 N 0.46 0.49 -0.49 1.13 4.81 -0.63 0.62 114.58 120.97 1shr h GLU 30 Ca 0.13 -0.03 -0.07 0.00 -0.13 0.00 0.00 59.36 59.26 1shr h GLU 30 Cb 0.05 -0.11 -0.02 0.00 0.63 0.00 0.00 28.75 29.30 1shr h GLU 30 CO -0.02 0.33 0.03 0.00 -0.73 0.00 0.00 179.01 178.62 1shr h ARG 31 N 0.51 0.79 -0.11 1.92 3.08 -0.27 -2.49 114.38 117.81 1shr h ARG 31 Ca 0.18 -0.20 -0.02 0.00 0.07 0.00 0.00 59.98 60.01 1shr h ARG 31 Cb 0.04 -0.10 -0.00 0.00 0.08 0.00 0.00 29.97 29.99 1shr h ARG 31 CO -0.10 0.78 -0.03 1.98 -1.07 0.00 0.00 179.97 181.53 1shr h MET 32 N 0.75 0.21 -0.21 0.04 4.05 -0.22 -0.80 114.93 118.73 1shr h MET 32 Ca 0.15 -0.08 -0.01 0.00 -0.28 0.00 0.00 59.70 59.48 1shr h MET 32 Cb 0.41 -0.01 -0.01 0.00 -0.80 0.00 0.00 31.60 31.19 1shr h MET 32 CO 0.01 0.52 0.11 0.74 0.23 0.00 0.00 176.91 178.53 1shr h PHE 33 N -0.12 0.27 0.15 1.39 0.04 -0.83 0.12 116.94 117.96 1shr h PHE 33 Ca 0.03 0.00 -0.24 0.00 2.80 0.00 0.00 57.97 60.56 1shr h PHE 33 Cb 0.45 -0.09 0.02 0.00 2.20 0.00 0.00 35.95 38.52 1shr h PHE 33 CO 0.06 0.20 -1.11 1.25 -0.60 0.00 0.00 178.31 178.11 1shr h LEU 34 N 0.29 0.49 -0.23 1.54 5.85 -1.36 -3.07 115.31 118.82 1shr h LEU 34 Ca 0.08 -0.92 -0.21 0.00 0.84 0.00 0.00 57.88 57.67 1shr h LEU 34 Cb 0.02 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 40.88 1shr h LEU 34 CO -0.01 1.51 -0.92 0.28 -0.34 0.00 0.00 178.44 178.96 1shr h SER 35 N -0.28 0.29 -2.19 1.25 0.02 -1.05 -3.37 113.55 108.21 1shr h SER 35 Ca -0.21 -0.24 -0.58 0.00 -0.84 0.00 0.00 61.79 59.91 1shr h SER 35 Cb 1.75 -0.09 -0.41 0.00 0.14 0.00 0.00 62.40 63.80 1shr h SER 35 CO 0.14 1.06 -0.83 0.49 -1.14 0.00 0.00 176.83 176.55 1shr n PHE 36 N -3.65 1.68 -0.49 3.45 3.72 0.42 -4.98 117.46 117.61 1shr n PHE 36 Ca -0.04 -3.87 0.42 0.00 -0.05 0.00 0.00 57.45 53.91 1shr n PHE 36 Cb 0.83 -0.42 0.76 0.00 -0.94 0.00 0.00 39.48 39.71 1shr n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 1shr h PRO 37 N 4.28 0.02 0.00 -1.08 0.11 -1.69 -0.27 132.00 133.37 1shr h PRO 37 Ca 0.15 -0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.24 1shr h PRO 37 Cb 0.77 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 31.88 1shr h PRO 37 CO 0.64 0.02 -0.07 1.79 -0.21 0.00 0.00 178.00 180.17 1shr h THR 38 N 0.02 0.57 0.00 -1.15 1.35 -1.91 -1.74 112.91 110.06 1shr h THR 38 Ca 0.74 -0.32 -0.00 0.00 -0.55 0.00 0.00 66.41 66.28 1shr h THR 38 Cb 2.88 1.21 -0.00 0.00 -1.73 0.00 0.00 68.15 70.50 1shr h THR 38 CO -0.06 0.07 -0.02 0.71 -0.25 0.00 0.00 175.52 175.97 1shr h THR 39 N 0.00 0.09 0.00 6.82 1.35 -1.36 -2.29 112.91 117.52 1shr h THR 39 Ca -0.00 -0.33 -0.02 0.00 -0.55 0.00 0.00 66.41 65.51 1shr h THR 39 Cb 0.20 1.29 -0.00 0.00 -1.73 0.00 0.00 68.15 67.91 1shr h THR 39 CO 0.01 0.02 -0.10 0.11 -0.25 0.00 0.00 175.52 175.31 1shr h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.50 -2.61 116.57 118.75 1shr h LYS 40 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1shr h LYS 40 Cb 0.29 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.60 1shr h LYS 40 CO 0.00 0.10 0.00 0.25 -0.57 0.00 0.00 179.45 179.23 1shr n THR 41 N -3.42 1.27 0.72 -0.16 -2.24 -0.86 -1.12 114.28 108.48 1shr n THR 41 Ca -0.01 0.41 0.12 0.00 -2.27 0.00 0.00 64.05 62.30 1shr n THR 41 Cb 0.26 -1.32 0.30 0.00 -2.10 0.00 0.00 70.33 67.46 1shr n THR 41 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 1shr n TYR 42 N -1.79 0.45 -2.88 4.78 4.01 -0.98 -4.19 117.16 116.56 1shr n TYR 42 Ca 0.01 0.13 -0.23 0.00 -0.16 0.00 0.00 57.90 57.65 1shr n TYR 42 Cb 0.11 -0.62 -0.02 0.00 -0.31 0.00 0.00 39.34 38.49 1shr n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1shr n PHE 43 N -1.94 2.79 -0.17 -0.72 3.01 -0.27 -4.93 117.46 115.22 1shr n PHE 43 Ca 0.05 -3.67 0.11 0.00 1.01 0.00 0.00 57.45 54.94 1shr n PHE 43 Cb 0.40 -0.38 0.43 0.00 -0.01 0.00 0.00 39.48 39.92 1shr n PHE 43 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 1shr h PRO 44 N 2.91 0.55 -0.69 -1.08 0.11 -1.73 -2.42 132.00 129.65 1shr h PRO 44 Ca 0.14 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.21 1shr h PRO 44 Cb 0.75 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 31.74 1shr h PRO 44 CO 0.72 0.36 0.00 0.72 -0.21 0.00 0.00 178.00 179.60 1shr n HIS 45 N -4.49 0.92 -3.21 0.65 8.25 -1.26 -4.95 115.22 111.13 1shr n HIS 45 Ca 0.13 -0.46 -0.29 0.00 -0.26 0.00 0.00 57.72 56.83 1shr n HIS 45 Cb 0.39 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.47 1shr n HIS 45 CO 0.00 0.00 0.00 -0.06 0.64 0.00 0.00 176.34 176.92 1shr s PHE 46 N -1.08 3.47 -0.52 4.41 0.40 -0.91 -5.03 117.98 118.73 1shr s PHE 46 Ca 0.47 0.75 -0.20 0.00 -0.60 0.00 0.00 56.93 57.35 1shr s PHE 46 Cb 0.24 -2.20 0.05 0.00 0.51 0.00 0.00 43.02 41.63 1shr s PHE 46 CO 0.32 0.10 0.71 0.34 0.70 0.00 0.00 175.22 177.39 1shr s ASP 47 N -3.14 6.26 -0.02 1.36 3.68 -1.26 -4.89 116.67 118.66 1shr s ASP 47 Ca 0.46 -0.75 0.20 0.00 2.13 0.00 0.00 52.55 54.59 1shr s ASP 47 Cb -0.11 -2.33 0.61 0.00 -1.45 0.00 0.00 42.92 39.65 1shr s ASP 47 CO 0.30 -0.97 1.51 0.18 0.13 0.00 0.00 175.17 176.32 1shr n LEU 48 N 6.50 3.79 -4.70 -1.34 4.77 -1.26 -4.37 117.00 120.40 1shr n LEU 48 Ca -0.04 -1.90 -0.38 0.00 -0.03 0.00 0.00 56.01 53.66 1shr n LEU 48 Cb 0.46 -0.47 0.05 0.00 -2.33 0.00 0.00 43.42 41.13 1shr n LEU 48 CO 0.56 0.88 0.82 -1.54 -1.33 0.00 0.00 177.39 176.78 1shr n SER 49 N 1.41 1.93 -4.68 -1.43 3.41 -1.26 -4.84 113.62 108.15 1shr n SER 49 Ca 0.23 0.90 -0.46 0.00 -0.26 0.00 0.00 58.87 59.28 1shr n SER 49 Cb 0.62 -1.51 -0.04 0.00 -0.26 0.00 0.00 64.21 63.02 1shr n SER 49 CO 0.00 0.00 0.00 1.57 -0.16 0.00 0.00 175.04 176.45 1shr n HIS 50 N -1.40 2.37 -0.62 7.33 -0.00 -1.26 -1.17 115.22 120.47 1shr n HIS 50 Ca 0.13 0.05 0.00 0.00 0.46 0.00 0.00 57.72 58.36 1shr n HIS 50 Cb 0.46 -2.64 0.00 0.00 -0.12 0.00 0.00 29.99 27.69 1shr n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1shr n GLY 51 N 4.03 0.73 3.67 1.57 0.00 -1.26 -5.03 105.19 108.91 1shr n GLY 51 Ca 0.20 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.78 1shr n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1shr n SER 52 N 0.00 2.71 0.06 1.61 2.88 -0.32 -4.89 113.62 115.67 1shr n SER 52 Ca 0.00 1.16 -0.01 0.00 -1.33 0.00 0.00 58.87 58.68 1shr n SER 52 Cb 0.00 -1.44 0.25 0.00 -0.75 0.00 0.00 64.21 62.28 1shr n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1shr h ALA 53 N 3.72 1.20 -0.66 -1.46 0.00 -1.90 -1.33 119.26 118.84 1shr h ALA 53 Ca -0.45 -0.33 -0.08 0.00 0.00 0.00 0.00 54.91 54.05 1shr h ALA 53 Cb 1.28 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.94 1shr h ALA 53 CO 0.72 0.52 0.09 0.37 0.00 0.00 0.00 179.25 180.94 1shr h GLN 54 N 0.31 1.10 -0.37 0.00 4.15 -1.90 0.37 115.11 118.77 1shr h GLN 54 Ca 0.05 -0.31 -0.16 0.00 0.77 0.00 0.00 58.65 59.00 1shr h GLN 54 Cb 0.64 -0.12 -0.00 0.00 0.21 0.00 0.00 27.48 28.20 1shr h GLN 54 CO 0.05 1.02 -0.40 0.28 -1.93 0.00 0.00 178.83 177.84 1shr h VAL 55 N 1.02 1.27 -0.31 2.39 2.07 -1.70 -1.17 116.25 119.82 1shr h VAL 55 Ca 0.20 -1.58 -0.00 0.00 0.82 0.00 0.00 66.70 66.14 1shr h VAL 55 Cb 0.47 1.43 -0.01 0.00 -1.52 0.00 0.00 31.29 31.65 1shr h VAL 55 CO 0.02 0.53 0.19 0.50 0.02 0.00 0.00 177.57 178.82 1shr h LYS 56 N 0.74 0.41 -0.56 1.57 3.64 -0.98 0.12 116.57 121.51 1shr h LYS 56 Ca 0.05 -0.03 -0.11 0.00 -1.27 0.00 0.00 60.65 59.29 1shr h LYS 56 Cb 1.00 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.72 1shr h LYS 56 CO 0.10 0.30 -0.07 0.78 -2.27 0.00 0.00 179.45 178.29 1shr h GLY 57 N 0.40 1.12 1.52 5.01 0.00 -0.89 -2.65 103.07 107.59 1shr h GLY 57 Ca 0.11 -0.88 -0.07 0.00 0.00 0.00 0.00 47.33 46.49 1shr h GLY 57 CO -0.02 0.80 -0.10 0.84 0.00 0.00 0.00 176.54 178.06 1shr h HIS 58 N 0.93 0.62 -0.14 5.60 -0.00 -0.93 -2.37 115.15 118.87 1shr h HIS 58 Ca 0.15 -0.10 -0.05 0.00 -0.00 0.00 0.00 60.37 60.37 1shr h HIS 58 Cb 0.64 -0.17 -0.01 0.00 -0.00 0.00 0.00 27.41 27.87 1shr h HIS 58 CO 0.04 0.66 -0.16 0.78 -0.00 0.00 0.00 177.93 179.25 1shr h GLY 59 N 0.94 0.24 1.21 5.26 0.00 -0.48 -1.76 103.07 108.48 1shr h GLY 59 Ca 0.10 -0.15 -0.14 0.00 0.00 0.00 0.00 47.33 47.13 1shr h GLY 59 CO 0.03 0.14 -0.33 1.70 0.00 0.00 0.00 176.54 178.08 1shr h LYS 60 N 0.21 0.88 -0.39 4.80 1.63 -1.09 -0.85 116.57 121.75 1shr h LYS 60 Ca 0.04 -0.42 -0.11 0.00 -0.85 0.00 0.00 60.65 59.31 1shr h LYS 60 Cb 0.42 -0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 32.03 1shr h LYS 60 CO 0.03 1.07 -0.19 0.87 -3.45 0.00 0.00 179.45 177.78 1shr h LYS 61 N 0.73 0.75 -0.39 1.90 1.57 -1.12 -0.01 116.57 120.01 1shr h LYS 61 Ca 0.07 -0.28 -0.04 0.00 -1.87 0.00 0.00 60.65 58.53 1shr h LYS 61 Cb 0.90 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 33.15 1shr h LYS 61 CO 0.08 0.89 0.08 0.28 -0.57 0.00 0.00 179.45 180.21 1shr h VAL 62 N 0.66 1.23 -0.50 0.50 2.07 -1.18 -1.70 116.25 117.34 1shr h VAL 62 Ca 0.10 -0.82 -0.01 0.00 0.82 0.00 0.00 66.70 66.79 1shr h VAL 62 Cb 0.68 1.02 -0.02 0.00 -1.52 0.00 0.00 31.29 31.45 1shr h VAL 62 CO 0.05 0.28 0.27 0.00 0.02 0.00 0.00 177.57 178.20 1shr h ALA 63 N 0.93 0.63 -0.49 1.67 0.00 -0.91 -1.90 119.26 119.19 1shr h ALA 63 Ca 0.12 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 1shr h ALA 63 Cb 0.34 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 1shr h ALA 63 CO 0.00 0.15 0.29 -0.44 0.00 0.00 0.00 179.25 179.26 1shr h ASP 64 N 0.66 0.58 -0.39 0.00 3.32 -0.80 -0.21 116.42 119.58 1shr h ASP 64 Ca 0.17 -0.03 -0.12 0.00 0.02 0.00 0.00 57.03 57.08 1shr h ASP 64 Cb 0.04 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.43 1shr h ASP 64 CO -0.03 0.45 -0.20 0.00 -1.72 0.00 0.00 179.24 177.74 1shr h ALA 65 N 1.65 0.80 -0.54 3.45 0.00 -0.79 -1.63 119.26 122.21 1shr h ALA 65 Ca 0.18 -0.38 -0.11 0.00 0.00 0.00 0.00 54.91 54.60 1shr h ALA 65 Cb -0.02 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 1shr h ALA 65 CO -0.03 0.65 -0.09 -0.07 0.00 0.00 0.00 179.25 179.71 1shr h LEU 66 N 0.77 0.98 -0.93 0.00 3.38 -0.54 -1.08 115.31 117.89 1shr h LEU 66 Ca 0.11 -0.31 -0.02 0.00 0.09 0.00 0.00 57.88 57.74 1shr h LEU 66 Cb 0.74 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 41.19 1shr h LEU 66 CO 0.06 1.09 0.45 0.74 0.09 0.00 0.00 178.44 180.87 1shr h THR 67 N 0.89 1.25 -0.58 0.22 2.02 -0.83 -0.05 112.91 115.83 1shr h THR 67 Ca 0.14 -0.66 -0.10 0.00 0.77 0.00 0.00 66.41 66.57 1shr h THR 67 Cb 0.64 0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 67.14 1shr h THR 67 CO 0.04 0.29 -0.04 -1.13 0.37 0.00 0.00 175.52 175.06 1shr h ASN 68 N 1.21 1.03 -0.53 4.18 -0.00 -1.03 -1.83 115.58 118.61 1shr h ASN 68 Ca 0.30 -0.31 -0.07 0.00 -0.00 0.00 0.00 56.30 56.22 1shr h ASN 68 Cb 0.05 -0.28 -0.02 0.00 -0.00 0.00 0.00 38.32 38.07 1shr h ASN 68 CO -0.05 1.10 0.07 0.00 -0.00 0.00 0.00 177.43 178.56 1shr h ALA 69 N 0.99 1.04 -0.46 1.57 0.00 -0.54 -1.38 119.26 120.49 1shr h ALA 69 Ca 0.16 -0.26 -0.03 0.00 0.00 0.00 0.00 54.91 54.78 1shr h ALA 69 Cb 0.60 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 1shr h ALA 69 CO 0.04 0.61 0.16 0.28 0.00 0.00 0.00 179.25 180.34 1shr h VAL 70 N 0.88 1.21 0.00 0.00 2.07 -0.74 0.16 116.25 119.83 1shr h VAL 70 Ca 0.18 -0.69 -0.03 0.00 0.82 0.00 0.00 66.70 66.98 1shr h VAL 70 Cb 0.42 0.81 -0.00 0.00 -1.52 0.00 0.00 31.29 31.00 1shr h VAL 70 CO 0.01 0.25 -0.12 0.00 0.02 0.00 0.00 177.57 177.73 1shr h ALA 71 N 1.01 1.27 -0.58 1.67 0.00 -0.97 -2.84 119.26 118.82 1shr h ALA 71 Ca 0.15 -0.11 -0.42 0.00 0.00 0.00 0.00 54.91 54.53 1shr h ALA 71 Cb 0.23 -0.02 -0.36 0.00 0.00 0.00 0.00 17.79 17.64 1shr h ALA 71 CO -0.01 0.15 -0.82 0.72 0.00 0.00 0.00 179.25 179.29 1shr n HIS 72 N -3.63 2.09 0.32 0.00 -0.00 -0.55 -4.86 115.22 108.59 1shr n HIS 72 Ca -0.02 -2.06 0.16 0.00 -0.00 0.00 0.00 57.72 55.81 1shr n HIS 72 Cb 0.25 -0.31 0.86 0.00 -0.00 0.00 0.00 29.99 30.79 1shr n HIS 72 CO 0.00 0.00 0.00 -0.24 -0.00 0.00 0.00 176.34 176.10 1shr h VAL 73 N 2.60 0.03 -0.02 1.59 3.04 -0.44 0.18 116.25 123.22 1shr h VAL 73 Ca 0.23 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.92 1shr h VAL 73 Cb 1.44 0.71 0.00 0.00 -2.01 0.00 0.00 31.29 31.42 1shr h VAL 73 CO 0.56 0.00 -0.05 0.47 -1.01 0.00 0.00 177.57 177.54 1shr n ASP 74 N -2.97 2.39 -2.70 3.17 8.00 -1.26 -4.42 116.55 118.76 1shr n ASP 74 Ca -0.02 -1.76 -0.08 0.00 0.71 0.00 0.00 54.79 53.64 1shr n ASP 74 Cb 0.36 0.04 0.08 0.00 -0.02 0.00 0.00 41.12 41.58 1shr n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1shr n ASP 75 N 0.80 -0.52 -0.22 -2.24 4.64 0.02 -4.99 116.55 114.04 1shr n ASP 75 Ca 0.15 -2.62 -0.08 0.00 -1.38 0.00 0.00 54.79 50.86 1shr n ASP 75 Cb 0.50 0.39 0.03 0.00 -1.04 0.00 0.00 41.12 41.00 1shr n ASP 75 CO 0.00 0.00 0.00 0.24 -0.82 0.00 0.00 177.20 176.62 1shr h MET 76 N 2.46 1.01 -0.75 -0.67 2.86 -1.68 -1.98 114.93 116.19 1shr h MET 76 Ca -0.19 -0.27 0.10 0.00 -2.06 0.00 0.00 59.70 57.27 1shr h MET 76 Cb 1.24 -0.12 -0.07 0.00 0.06 0.00 0.00 31.60 32.70 1shr h MET 76 CO 0.18 0.95 0.40 -1.35 1.06 0.00 0.00 176.91 178.14 1shr h PRO 77 N 0.92 0.65 -0.16 -0.22 0.11 -1.94 0.32 132.00 131.68 1shr h PRO 77 Ca 0.19 -0.04 -0.03 0.00 0.11 0.00 0.00 66.00 66.22 1shr h PRO 77 Cb 0.42 -0.15 -0.00 0.00 0.11 0.00 0.00 31.00 31.38 1shr h PRO 77 CO 0.01 0.43 -0.03 -0.97 -0.21 0.00 0.00 178.00 177.23 1shr h ASN 78 N 0.67 0.30 0.38 -2.05 -0.73 -1.94 -2.30 115.58 109.91 1shr h ASN 78 Ca 0.37 -0.36 -0.08 0.00 1.87 0.00 0.00 56.30 58.10 1shr h ASN 78 Cb 0.38 -0.08 -0.01 0.00 0.27 0.00 0.00 38.32 38.87 1shr h ASN 78 CO -0.26 0.59 -0.36 0.00 -0.37 0.00 0.00 177.43 177.03 1shr h ALA 79 N 0.72 1.38 -0.45 1.57 0.00 -0.78 -3.21 119.26 118.50 1shr h ALA 79 Ca 0.04 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.62 1shr h ALA 79 Cb 0.46 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1shr h ALA 79 CO 0.01 0.45 0.00 1.28 0.00 0.00 0.00 179.25 181.00 1shr n LEU 80 N -4.08 3.91 -0.27 0.00 4.77 0.11 -4.70 117.00 116.74 1shr n LEU 80 Ca -0.02 -2.45 0.15 0.00 -0.03 0.00 0.00 56.01 53.66 1shr n LEU 80 Cb 0.40 -0.45 0.42 0.00 -2.33 0.00 0.00 43.42 41.46 1shr n LEU 80 CO 0.39 0.75 1.22 0.77 -1.33 0.00 0.00 177.39 179.18 1shr h SER 81 N 2.79 0.57 0.18 -1.43 4.64 -1.41 0.76 113.55 119.66 1shr h SER 81 Ca 0.00 0.05 -0.08 0.00 -0.47 0.00 0.00 61.79 61.28 1shr h SER 81 Cb 1.21 -0.06 -0.01 0.00 -0.31 0.00 0.00 62.40 63.22 1shr h SER 81 CO 0.15 0.26 -0.31 0.00 -0.87 0.00 0.00 176.83 176.06 1shr h ALA 82 N 1.61 1.28 0.00 5.18 0.00 -1.87 -1.32 119.26 124.13 1shr h ALA 82 Ca 0.47 -0.33 -0.12 0.00 0.00 0.00 0.00 54.91 54.92 1shr h ALA 82 Cb 0.91 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 1shr h ALA 82 CO -0.22 0.50 -0.58 -0.07 0.00 0.00 0.00 179.25 178.88 1shr h LEU 83 N 0.18 0.00 -0.23 0.00 3.38 -1.24 -2.43 115.31 114.98 1shr h LEU 83 Ca 0.03 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.89 1shr h LEU 83 Cb 0.65 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.40 1shr h LEU 83 CO 0.05 0.58 -0.28 -1.28 0.09 0.00 0.00 178.44 177.60 1shr h SER 84 N 0.00 0.64 -0.34 -0.43 0.87 -1.00 -0.20 113.55 113.08 1shr h SER 84 Ca -0.01 -0.50 0.07 0.00 -1.23 0.00 0.00 61.79 60.12 1shr h SER 84 Cb 1.38 -0.18 -0.06 0.00 -0.44 0.00 0.00 62.40 63.10 1shr h SER 84 CO 0.08 1.01 -0.05 -0.78 -0.53 0.00 0.00 176.83 176.56 1shr h ASP 85 N 0.29 -0.24 0.07 6.23 -0.00 -1.17 0.31 116.42 121.91 1shr h ASP 85 Ca 0.03 0.09 -0.00 0.00 -0.00 0.00 0.00 57.03 57.15 1shr h ASP 85 Cb 0.85 0.18 0.00 0.00 -0.00 0.00 0.00 39.33 40.36 1shr h ASP 85 CO 0.07 -0.08 -0.03 0.25 -0.00 0.00 0.00 179.24 179.44 1shr h LEU 86 N 0.04 -0.08 0.11 2.28 5.85 -1.33 -0.04 115.31 122.15 1shr h LEU 86 Ca 0.17 -0.28 -0.27 0.00 0.84 0.00 0.00 57.88 58.33 1shr h LEU 86 Cb 0.24 0.02 -0.00 0.00 0.37 0.00 0.00 40.66 41.29 1shr h LEU 86 CO -0.32 0.24 -1.25 0.45 -0.34 0.00 0.00 178.44 177.22 1shr h HIS 87 N -0.41 0.44 0.01 1.25 3.86 -0.91 0.25 115.15 119.63 1shr h HIS 87 Ca -0.01 -0.32 -0.36 0.00 -1.16 0.00 0.00 60.37 58.52 1shr h HIS 87 Cb 0.36 -0.02 -0.05 0.00 1.06 0.00 0.00 27.41 28.76 1shr h HIS 87 CO 0.03 1.26 -1.99 0.00 0.86 0.00 0.00 177.93 178.09 1shr n ALA 88 N -2.53 1.03 -0.03 2.45 0.00 0.11 -1.71 120.51 119.83 1shr n ALA 88 Ca -0.08 -0.82 -0.15 0.00 0.00 0.00 0.00 53.44 52.38 1shr n ALA 88 Cb 1.02 -0.22 -0.11 0.00 0.00 0.00 0.00 19.45 20.14 1shr n ALA 88 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1shr h HIS 89 N -0.85 0.26 0.00 0.00 3.86 -1.18 -3.31 115.15 113.93 1shr h HIS 89 Ca -0.54 -0.14 -0.06 0.00 -1.16 0.00 0.00 60.37 58.47 1shr h HIS 89 Cb 1.54 -0.03 -0.01 0.00 1.06 0.00 0.00 27.41 29.97 1shr h HIS 89 CO 0.01 0.92 -0.75 1.63 0.86 0.00 0.00 177.93 180.59 1shr n LYS 90 N -4.51 0.48 0.19 2.45 5.02 -0.08 -4.59 118.16 117.12 1shr n LYS 90 Ca -0.10 0.52 0.08 0.00 -2.02 0.00 0.00 58.31 56.80 1shr n LYS 90 Cb 0.49 -1.69 0.19 0.00 -0.02 0.00 0.00 35.03 34.01 1shr n LYS 90 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1shr h LEU 91 N -1.00 0.00 -1.79 -0.35 3.38 -0.65 -3.48 115.31 111.42 1shr h LEU 91 Ca -0.10 0.00 -0.47 0.00 0.09 0.00 0.00 57.88 57.40 1shr h LEU 91 Cb 0.74 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.47 1shr h LEU 91 CO -0.06 0.22 -0.86 0.54 0.09 0.00 0.00 178.44 178.38 1shr n ARG 92 N -3.19 -3.98 -2.27 1.13 1.74 -0.72 -4.88 116.66 104.49 1shr n ARG 92 Ca 0.02 0.49 -0.42 0.00 -0.77 0.00 0.00 57.85 57.18 1shr n ARG 92 Cb 0.58 -4.83 -0.03 0.00 -1.02 0.00 0.00 32.46 27.16 1shr n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1shr s VAL 93 N -3.80 3.44 0.06 1.55 1.01 -0.69 -4.97 120.40 117.00 1shr s VAL 93 Ca 0.06 1.12 -0.31 0.00 0.00 0.00 0.00 61.98 62.85 1shr s VAL 93 Cb -0.03 -3.71 -0.07 0.00 0.00 0.00 0.00 36.38 32.56 1shr s VAL 93 CO 0.86 0.13 1.47 -0.62 0.00 0.00 0.00 175.10 176.94 1shr s ASP 94 N 0.65 6.76 0.55 3.32 -1.08 -1.26 -4.89 116.67 120.72 1shr s ASP 94 Ca 0.59 2.31 0.33 0.00 -0.52 0.00 0.00 52.55 55.25 1shr s ASP 94 Cb -0.35 -2.57 1.50 0.00 -1.46 0.00 0.00 42.92 40.04 1shr s ASP 94 CO 0.34 -0.75 1.85 -0.65 0.52 0.00 0.00 175.17 176.48 1shr h PRO 95 N 7.57 0.00 -0.81 4.34 0.11 -1.96 0.00 132.00 141.26 1shr h PRO 95 Ca -0.41 0.00 0.09 0.00 0.11 0.00 0.00 66.00 65.80 1shr h PRO 95 Cb 1.20 0.00 -0.06 0.00 0.11 0.00 0.00 31.00 32.25 1shr h PRO 95 CO 0.90 0.00 0.53 -0.24 -0.21 0.00 0.00 178.00 178.98 1shr h VAL 96 N 0.00 0.96 0.00 3.15 3.04 -2.01 -0.44 116.25 120.94 1shr h VAL 96 Ca 0.46 -0.26 -0.03 0.00 -1.01 0.00 0.00 66.70 65.85 1shr h VAL 96 Cb 1.88 0.13 -0.00 0.00 -2.01 0.00 0.00 31.29 31.28 1shr h VAL 96 CO -0.00 0.14 -0.14 0.78 -1.01 0.00 0.00 177.57 177.34 1shr h ASN 97 N 0.77 0.00 0.51 3.17 4.21 -1.37 -1.61 115.58 121.26 1shr h ASN 97 Ca 0.37 0.00 -0.13 0.00 1.21 0.00 0.00 56.30 57.75 1shr h ASN 97 Cb 0.42 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.60 1shr h ASN 97 CO -0.14 0.14 -0.58 -0.26 -1.29 0.00 0.00 177.43 175.29 1shr h PHE 98 N 0.00 0.09 -0.26 1.19 -1.00 -1.20 -1.80 116.94 113.96 1shr h PHE 98 Ca -0.00 -0.03 -0.12 0.00 2.81 0.00 0.00 57.97 60.62 1shr h PHE 98 Cb 0.28 -0.02 -0.01 0.00 3.61 0.00 0.00 35.95 39.81 1shr h PHE 98 CO 0.00 0.64 -0.36 0.87 -1.61 0.00 0.00 178.31 177.85 1shr h LYS 99 N 0.05 0.57 -0.12 1.51 1.57 -1.21 -0.19 116.57 118.75 1shr h LYS 99 Ca -0.00 -0.27 -0.03 0.00 -1.87 0.00 0.00 60.65 58.48 1shr h LYS 99 Cb 1.04 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 33.34 1shr h LYS 99 CO 0.08 0.85 -0.04 -0.07 -0.57 0.00 0.00 179.45 179.70 1shr h LEU 100 N 0.48 0.25 -0.47 2.94 3.38 -1.16 -1.29 115.31 119.44 1shr h LEU 100 Ca 0.05 -0.38 -0.09 0.00 0.09 0.00 0.00 57.88 57.55 1shr h LEU 100 Cb 0.84 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.51 1shr h LEU 100 CO 0.07 0.57 -0.04 0.25 0.09 0.00 0.00 178.44 179.38 1shr h LEU 101 N -0.08 0.86 -0.53 1.67 5.85 -1.28 -1.36 115.31 120.44 1shr h LEU 101 Ca 0.03 -0.33 0.02 0.00 0.84 0.00 0.00 57.88 58.44 1shr h LEU 101 Cb 0.47 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 41.24 1shr h LEU 101 CO 0.01 0.98 0.33 0.28 -0.34 0.00 0.00 178.44 179.71 1shr h SER 102 N 0.72 0.56 -0.34 1.25 0.02 -1.02 -0.65 113.55 114.08 1shr h SER 102 Ca 0.13 -0.00 0.02 0.00 -0.84 0.00 0.00 61.79 61.09 1shr h SER 102 Cb 0.57 -0.13 -0.02 0.00 0.14 0.00 0.00 62.40 62.96 1shr h SER 102 CO 0.03 0.40 0.19 -0.74 -1.14 0.00 0.00 176.83 175.57 1shr h HIS 103 N 0.67 0.36 0.00 3.45 -0.00 -1.05 -1.38 115.15 117.20 1shr h HIS 103 Ca 0.20 0.01 -0.05 0.00 -0.00 0.00 0.00 60.37 60.54 1shr h HIS 103 Cb -0.03 -0.11 -0.01 0.00 -0.00 0.00 0.00 27.41 27.26 1shr h HIS 103 CO -0.05 0.21 -0.22 0.00 -0.00 0.00 0.00 177.93 177.87 1shr h LEU 105 N 0.00 0.87 -0.96 0.00 5.85 -0.65 -1.05 115.31 119.37 1shr h LEU 105 Ca -0.00 -0.57 -0.08 0.00 0.84 0.00 0.00 57.88 58.07 1shr h LEU 105 Cb 0.42 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.18 1shr h LEU 105 CO 0.03 1.36 -0.07 -0.07 -0.34 0.00 0.00 178.44 179.35 1shr h LEU 106 N 0.50 0.66 -0.38 2.25 3.38 -0.60 -0.08 115.31 121.03 1shr h LEU 106 Ca -0.05 -0.17 -0.07 0.00 0.09 0.00 0.00 57.88 57.68 1shr h LEU 106 Cb 1.39 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.95 1shr h LEU 106 CO 0.15 0.77 -0.05 0.58 0.09 0.00 0.00 178.44 179.99 1shr h VAL 107 N 0.63 1.27 -0.46 1.22 2.07 -1.01 -1.09 116.25 118.88 1shr h VAL 107 Ca 0.12 -1.09 0.00 0.00 0.82 0.00 0.00 66.70 66.55 1shr h VAL 107 Cb 0.50 1.20 -0.02 0.00 -1.52 0.00 0.00 31.29 31.44 1shr h VAL 107 CO 0.03 0.36 0.30 0.74 0.02 0.00 0.00 177.57 179.03 1shr h THR 108 N 0.52 1.12 -0.54 2.57 2.02 -0.78 -1.21 112.91 116.61 1shr h THR 108 Ca 0.10 -0.21 -0.04 0.00 0.77 0.00 0.00 66.41 67.03 1shr h THR 108 Cb 0.54 0.44 -0.02 0.00 -1.74 0.00 0.00 68.15 67.37 1shr h THR 108 CO 0.03 0.11 0.17 -0.07 0.37 0.00 0.00 175.52 176.13 1shr h LEU 109 N 0.62 0.79 -0.75 2.58 3.38 -0.90 -2.02 115.31 119.01 1shr h LEU 109 Ca 0.17 -0.21 -0.00 0.00 0.09 0.00 0.00 57.88 57.93 1shr h LEU 109 Cb -0.07 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 40.44 1shr h LEU 109 CO -0.04 0.79 0.46 0.00 0.09 0.00 0.00 178.44 179.74 1shr h ALA 110 N 1.03 0.95 -0.57 1.53 0.00 -0.92 0.29 119.26 121.58 1shr h ALA 110 Ca 0.18 -0.08 -0.09 0.00 0.00 0.00 0.00 54.91 54.91 1shr h ALA 110 Cb 0.28 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 1shr h ALA 110 CO -0.01 0.42 0.00 0.00 0.00 0.00 0.00 179.25 179.67 1shr h ALA 111 N 1.24 0.92 0.09 0.00 0.00 -0.99 -3.16 119.26 117.37 1shr h ALA 111 Ca 0.27 -0.30 -0.32 0.00 0.00 0.00 0.00 54.91 54.56 1shr h ALA 111 Cb -0.05 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 1shr h ALA 111 CO -0.05 0.64 -1.72 0.45 0.00 0.00 0.00 179.25 178.58 1shr h HIS 112 N 0.91 0.35 -2.21 0.00 -0.00 -1.14 -3.41 115.15 109.65 1shr h HIS 112 Ca 0.17 -0.26 -0.59 0.00 -0.00 0.00 0.00 60.37 59.69 1shr h HIS 112 Cb 0.52 -0.01 -0.42 0.00 -0.00 0.00 0.00 27.41 27.50 1shr h HIS 112 CO 0.03 1.41 -0.67 1.28 -0.00 0.00 0.00 177.93 179.98 1shr n LEU 113 N -3.36 3.74 -0.15 2.43 4.77 1.00 -4.94 117.00 120.48 1shr n LEU 113 Ca -0.21 -5.49 -0.05 0.00 -0.03 0.00 0.00 56.01 50.22 1shr n LEU 113 Cb 1.05 -0.47 0.01 0.00 -2.33 0.00 0.00 43.42 41.67 1shr n LEU 113 CO 0.47 2.21 0.67 -0.65 -1.33 0.00 0.00 177.39 178.75 1shr h PRO 114 N 3.56 -0.16 -0.65 3.23 0.11 -1.74 0.08 132.00 136.44 1shr h PRO 114 Ca 0.16 0.01 -0.09 0.00 0.11 0.00 0.00 66.00 66.19 1shr h PRO 114 Cb 0.62 0.04 -0.02 0.00 0.11 0.00 0.00 31.00 31.74 1shr h PRO 114 CO 0.79 -0.11 0.06 0.00 -0.21 0.00 0.00 178.00 178.53 1shr h ALA 115 N 1.04 0.88 0.00 -0.75 0.00 -1.92 -3.17 119.26 115.34 1shr h ALA 115 Ca 0.21 -0.29 -0.12 0.00 0.00 0.00 0.00 54.91 54.71 1shr h ALA 115 Cb 0.51 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 1shr h ALA 115 CO -0.58 0.67 -0.57 0.93 0.00 0.00 0.00 179.25 179.70 1shr h GLU 116 N 1.02 0.00 -3.52 0.00 3.07 -1.87 -3.37 114.58 109.90 1shr h GLU 116 Ca 0.19 0.00 -0.70 0.00 -0.50 0.00 0.00 59.36 58.35 1shr h GLU 116 Cb 0.50 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 28.39 1shr h GLU 116 CO 0.02 0.57 3.33 0.34 -1.40 0.00 0.00 179.01 181.87 1shr n PHE 117 N -3.33 3.02 -1.72 4.33 7.35 -0.02 -4.79 117.46 122.31 1shr n PHE 117 Ca 0.01 -3.01 -0.30 0.00 -0.76 0.00 0.00 57.45 53.40 1shr n PHE 117 Cb 0.72 -2.47 0.09 0.00 0.35 0.00 0.00 39.48 38.17 1shr n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1shr s THR 118 N 2.44 2.79 0.27 -2.13 -4.23 -1.26 -4.77 115.64 108.75 1shr s THR 118 Ca 0.56 0.26 -0.02 0.00 -1.18 0.00 0.00 61.69 61.30 1shr s THR 118 Cb 0.15 -3.13 0.27 0.00 1.34 0.00 0.00 72.50 71.14 1shr s THR 118 CO -0.07 -0.33 1.89 -0.65 -0.54 0.00 0.00 174.62 174.92 1shr h PRO 119 N -1.03 1.14 -0.52 3.99 0.11 -1.97 0.16 132.00 133.88 1shr h PRO 119 Ca -0.47 -0.07 -0.03 0.00 0.11 0.00 0.00 66.00 65.54 1shr h PRO 119 Cb 1.29 -0.26 -0.02 0.00 0.11 0.00 0.00 31.00 32.12 1shr h PRO 119 CO 0.62 0.75 0.20 0.00 -0.21 0.00 0.00 178.00 179.37 1shr h ALA 120 N 1.46 0.68 -0.40 -0.75 0.00 -1.96 0.47 119.26 118.75 1shr h ALA 120 Ca 0.42 -0.16 -0.11 0.00 0.00 0.00 0.00 54.91 55.06 1shr h ALA 120 Cb 0.13 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1shr h ALA 120 CO -0.16 0.29 -0.19 0.28 0.00 0.00 0.00 179.25 179.48 1shr h VAL 121 N 0.70 1.28 -0.30 0.00 2.07 -1.72 -1.26 116.25 117.01 1shr h VAL 121 Ca 0.17 -1.32 0.04 0.00 0.82 0.00 0.00 66.70 66.41 1shr h VAL 121 Cb 0.21 1.29 -0.04 0.00 -1.52 0.00 0.00 31.29 31.23 1shr h VAL 121 CO -0.01 0.44 0.08 -0.74 0.02 0.00 0.00 177.57 177.36 1shr h HIS 122 N 0.63 0.14 -0.06 1.57 6.17 -0.47 0.18 115.15 123.32 1shr h HIS 122 Ca 0.09 0.02 -0.00 0.00 0.71 0.00 0.00 60.37 61.18 1shr h HIS 122 Cb 0.74 -0.02 -0.00 0.00 2.52 0.00 0.00 27.41 30.65 1shr h HIS 122 CO 0.06 0.05 0.03 0.00 0.71 0.00 0.00 177.93 178.78 1shr h ALA 123 N 1.21 0.07 -0.66 5.26 0.00 -0.74 -1.03 119.26 123.38 1shr h ALA 123 Ca 0.14 -0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.94 1shr h ALA 123 Cb 0.13 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.87 1shr h ALA 123 CO -0.16 -0.39 0.16 0.77 0.00 0.00 0.00 179.25 179.62 1shr h SER 124 N 0.01 1.00 -0.62 0.00 0.02 -0.95 -2.44 113.55 110.57 1shr h SER 124 Ca 0.02 -0.24 -0.09 0.00 -0.84 0.00 0.00 61.79 60.64 1shr h SER 124 Cb 0.07 -0.26 -0.02 0.00 0.14 0.00 0.00 62.40 62.32 1shr h SER 124 CO -0.00 0.98 0.04 -0.07 -1.14 0.00 0.00 176.83 176.63 1shr h LEU 125 N 0.98 1.05 -0.65 5.07 3.38 -0.56 -0.75 115.31 123.82 1shr h LEU 125 Ca 0.21 -0.28 0.01 0.00 0.09 0.00 0.00 57.88 57.90 1shr h LEU 125 Cb 0.37 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.80 1shr h LEU 125 CO 0.00 1.08 0.42 -0.78 0.09 0.00 0.00 178.44 179.25 1shr h ASP 126 N 0.99 0.72 -0.39 -0.43 3.58 -0.96 0.88 116.42 120.82 1shr h ASP 126 Ca 0.18 -0.01 -0.07 0.00 0.42 0.00 0.00 57.03 57.55 1shr h ASP 126 Cb 0.52 -0.18 -0.01 0.00 1.72 0.00 0.00 39.33 41.38 1shr h ASP 126 CO 0.02 0.52 -0.02 0.11 -2.88 0.00 0.00 179.24 176.99 1shr h LYS 127 N 0.86 0.70 -0.33 0.28 1.57 -1.24 -1.07 116.57 117.34 1shr h LYS 127 Ca 0.24 -0.24 0.03 0.00 -1.87 0.00 0.00 60.65 58.82 1shr h LYS 127 Cb -0.08 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.14 1shr h LYS 127 CO -0.06 0.81 0.14 0.35 -0.57 0.00 0.00 179.45 180.11 1shr h PHE 128 N 0.52 0.25 -0.21 -1.35 3.57 -0.70 0.09 116.94 119.12 1shr h PHE 128 Ca 0.11 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.54 1shr h PHE 128 Cb 0.51 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 39.17 1shr h PHE 128 CO 0.04 0.12 -0.25 -0.07 -2.23 0.00 0.00 178.31 175.93 1shr h LEU 129 N 0.29 0.39 -0.55 0.59 3.38 -0.74 -1.21 115.31 117.47 1shr h LEU 129 Ca 0.14 -0.12 -0.10 0.00 0.09 0.00 0.00 57.88 57.89 1shr h LEU 129 Cb 0.09 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 1shr h LEU 129 CO -0.13 0.64 -0.06 0.00 0.09 0.00 0.00 178.44 178.98 1shr h ALA 130 N 1.40 0.74 -0.52 1.53 0.00 -0.60 0.13 119.26 121.94 1shr h ALA 130 Ca 0.05 -0.33 -0.07 0.00 0.00 0.00 0.00 54.91 54.57 1shr h ALA 130 Cb 0.62 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.20 1shr h ALA 130 CO 0.04 0.62 0.06 0.77 0.00 0.00 0.00 179.25 180.74 1shr h SER 131 N 0.88 0.84 -0.55 0.00 0.02 -0.61 -0.60 113.55 113.53 1shr h SER 131 Ca 0.15 -0.27 -0.02 0.00 -0.84 0.00 0.00 61.79 60.80 1shr h SER 131 Cb 0.61 -0.22 -0.03 0.00 0.14 0.00 0.00 62.40 62.90 1shr h SER 131 CO 0.04 0.90 0.26 0.58 -1.14 0.00 0.00 176.83 177.47 1shr h VAL 132 N 0.75 1.20 -0.74 2.27 2.07 -1.08 -1.80 116.25 118.93 1shr h VAL 132 Ca 0.15 -0.57 0.01 0.00 0.82 0.00 0.00 66.70 67.11 1shr h VAL 132 Cb 0.43 0.57 -0.04 0.00 -1.52 0.00 0.00 31.29 30.73 1shr h VAL 132 CO 0.01 0.23 0.49 0.28 0.02 0.00 0.00 177.57 178.60 1shr h SER 133 N 0.74 0.84 -0.79 0.57 0.02 -0.65 -0.84 113.55 113.44 1shr h SER 133 Ca 0.19 -0.02 -0.03 0.00 -0.84 0.00 0.00 61.79 61.09 1shr h SER 133 Cb 0.12 -0.21 -0.04 0.00 0.14 0.00 0.00 62.40 62.42 1shr h SER 133 CO -0.02 0.60 0.39 0.74 -1.14 0.00 0.00 176.83 177.40 1shr h THR 134 N 0.99 1.25 -0.34 -2.27 2.02 -0.74 -1.41 112.91 112.40 1shr h THR 134 Ca 0.28 -0.67 -0.03 0.00 0.77 0.00 0.00 66.41 66.75 1shr h THR 134 Cb -0.09 0.24 -0.01 0.00 -1.74 0.00 0.00 68.15 66.54 1shr h THR 134 CO -0.07 0.29 0.09 0.58 0.37 0.00 0.00 175.52 176.78 1shr h VAL 135 N 1.10 1.22 0.00 3.16 2.07 -0.74 -2.25 116.25 120.81 1shr h VAL 135 Ca 0.27 -0.72 0.00 0.00 0.82 0.00 0.00 66.70 67.07 1shr h VAL 135 Cb 0.10 1.05 0.00 0.00 -1.52 0.00 0.00 31.29 30.92 1shr h VAL 135 CO -0.04 0.25 0.00 -0.07 0.02 0.00 0.00 177.57 177.73 1shr h LEU 136 N 0.39 0.00 -2.19 2.57 4.07 -0.93 -2.99 115.31 116.23 1shr h LEU 136 Ca 0.11 0.00 0.00 0.00 0.08 0.00 0.00 57.88 58.07 1shr h LEU 136 Cb 0.28 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.02 1shr h LEU 136 CO -0.00 0.00 0.00 0.35 -1.08 0.00 0.00 178.44 177.71 1shr n THR 137 N -2.85 0.46 -4.25 0.22 -2.24 -0.55 -2.52 114.28 102.53 1shr n THR 137 Ca 0.01 -0.73 -0.34 0.00 -2.27 0.00 0.00 64.05 60.73 1shr n THR 137 Cb 0.30 0.96 -0.08 0.00 -2.10 0.00 0.00 70.33 69.41 1shr n THR 137 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1shr s SER 138 N -1.22 5.36 -0.38 3.42 0.01 -0.86 -4.82 113.70 115.22 1shr s SER 138 Ca 0.27 0.11 -0.12 0.00 1.31 0.00 0.00 55.95 57.52 1shr s SER 138 Cb 0.16 -1.49 0.03 0.00 0.21 0.00 0.00 66.02 64.92 1shr s SER 138 CO 0.22 0.32 0.22 -0.54 0.41 0.00 0.00 173.24 173.88 1shr s LYS 139 N -1.33 2.86 -0.03 12.44 1.02 -1.26 -4.81 119.74 128.63 1shr s LYS 139 Ca 0.18 -1.07 0.05 0.00 0.02 0.00 0.00 55.97 55.15 1shr s LYS 139 Cb -0.12 -3.78 0.07 0.00 -0.52 0.00 0.00 37.83 33.49 1shr s LYS 139 CO 0.08 -0.71 0.91 2.48 -0.92 0.00 0.00 175.35 177.19 1shr n TYR 140 N 5.03 0.00 1.60 3.18 0.18 -1.26 -5.16 117.16 120.73 1shr n TYR 140 Ca -0.12 -0.39 0.14 0.00 1.88 0.00 0.00 57.90 59.42 1shr n TYR 140 Cb 0.46 -0.06 0.61 0.00 -0.38 0.00 0.00 39.34 39.97 1shr n TYR 140 CO 0.00 0.00 0.00 2.89 -2.08 0.00 0.00 176.86 177.67