#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1shr s HIS 2 N 0.00 3.49 -0.03 3.52 5.65 -1.26 -4.70 115.29 121.96 1shr s HIS 2 Ca 0.00 0.63 0.03 0.00 0.25 0.00 0.00 55.06 55.98 1shr s HIS 2 Cb 0.00 -2.32 0.00 0.00 -1.18 0.00 0.00 32.58 29.08 1shr s HIS 2 CO 0.00 0.30 -0.12 -0.51 -0.65 0.00 0.00 174.74 173.76 1shr s LEU 3 N 0.24 1.84 0.69 8.88 1.43 -1.26 -5.05 118.68 125.45 1shr s LEU 3 Ca 0.17 -0.26 -0.15 0.00 -1.03 0.00 0.00 54.13 52.86 1shr s LEU 3 Cb -0.13 -0.73 0.01 0.00 0.03 0.00 0.00 46.19 45.38 1shr s LEU 3 CO 0.05 0.10 1.16 0.42 0.23 0.00 0.00 176.35 178.31 1shr s THR 4 N 0.12 2.80 0.39 5.49 -4.23 -1.26 -4.65 115.64 114.30 1shr s THR 4 Ca -0.03 0.39 0.18 0.00 -1.18 0.00 0.00 61.69 61.05 1shr s THR 4 Cb -0.10 -2.93 0.38 0.00 1.34 0.00 0.00 72.50 71.19 1shr s THR 4 CO 0.01 -0.22 1.75 -0.65 -0.54 0.00 0.00 174.62 174.97 1shr h PRO 5 N -0.06 0.38 -0.50 3.99 0.11 -2.00 0.23 132.00 134.16 1shr h PRO 5 Ca -0.47 -0.02 -0.13 0.00 0.11 0.00 0.00 66.00 65.49 1shr h PRO 5 Cb 1.27 -0.09 -0.01 0.00 0.11 0.00 0.00 31.00 32.28 1shr h PRO 5 CO 0.52 0.25 -0.18 0.93 -0.21 0.00 0.00 178.00 179.32 1shr h GLU 6 N 0.40 1.01 -0.31 1.05 3.07 -2.00 -2.58 114.58 115.21 1shr h GLU 6 Ca 0.63 -0.41 -0.09 0.00 -0.50 0.00 0.00 59.36 58.98 1shr h GLU 6 Cb 1.56 -0.04 -0.01 0.00 -0.84 0.00 0.00 28.75 29.42 1shr h GLU 6 CO -0.35 1.09 -0.16 0.93 -1.40 0.00 0.00 179.01 179.12 1shr h GLU 7 N 0.87 0.66 -0.71 2.33 5.08 -0.96 -1.59 114.58 120.26 1shr h GLU 7 Ca 0.12 -0.30 0.02 0.00 -1.00 0.00 0.00 59.36 58.20 1shr h GLU 7 Cb 0.76 -0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.95 1shr h GLU 7 CO 0.06 0.89 0.46 -0.22 -1.00 0.00 0.00 179.01 179.20 1shr h LYS 8 N 0.42 0.89 -0.36 2.33 3.64 -1.09 0.32 116.57 122.71 1shr h LYS 8 Ca 0.07 -0.05 -0.04 0.00 -1.27 0.00 0.00 60.65 59.36 1shr h LYS 8 Cb 0.70 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 32.30 1shr h LYS 8 CO 0.05 0.59 0.09 1.15 -2.27 0.00 0.00 179.45 179.06 1shr h THR 9 N 0.92 1.23 -0.29 1.00 2.02 -1.41 -0.99 112.91 115.39 1shr h THR 9 Ca 0.27 -0.77 -0.02 0.00 0.77 0.00 0.00 66.41 66.66 1shr h THR 9 Cb -0.05 1.03 -0.01 0.00 -1.74 0.00 0.00 68.15 67.39 1shr h THR 9 CO -0.08 0.26 0.11 0.00 0.37 0.00 0.00 175.52 176.18 1shr h ALA 10 N 0.93 0.38 0.11 6.16 0.00 -0.79 -0.54 119.26 125.51 1shr h ALA 10 Ca 0.11 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1shr h ALA 10 Cb 0.31 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1shr h ALA 10 CO 0.00 -0.01 -0.05 0.28 0.00 0.00 0.00 179.25 179.47 1shr h VAL 11 N 0.32 0.92 0.00 0.00 2.07 -0.30 -2.36 116.25 116.90 1shr h VAL 11 Ca 0.10 -0.09 -0.07 0.00 0.82 0.00 0.00 66.70 67.46 1shr h VAL 11 Cb 0.21 0.98 -0.01 0.00 -1.52 0.00 0.00 31.29 30.95 1shr h VAL 11 CO -0.01 0.02 -0.33 0.78 0.02 0.00 0.00 177.57 178.05 1shr h ASN 12 N -0.19 0.00 -0.50 0.57 2.35 -1.17 -1.32 115.58 115.33 1shr h ASN 12 Ca -0.01 0.00 -0.08 0.00 -0.55 0.00 0.00 56.30 55.65 1shr h ASN 12 Cb 0.15 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.50 1shr h ASN 12 CO 0.02 0.33 -0.01 0.00 -1.65 0.00 0.00 177.43 176.13 1shr h ALA 13 N 1.67 0.67 -0.12 -0.83 0.00 -0.88 -1.96 119.26 117.81 1shr h ALA 13 Ca -0.00 -0.29 -0.07 0.00 0.00 0.00 0.00 54.91 54.55 1shr h ALA 13 Cb 0.65 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 1shr h ALA 13 CO 0.04 0.48 -0.20 1.25 0.00 0.00 0.00 179.25 180.83 1shr h LEU 14 N 0.74 0.39 -2.06 0.00 5.85 -1.13 -3.17 115.31 115.93 1shr h LEU 14 Ca 0.14 -0.54 0.00 0.00 0.84 0.00 0.00 57.88 58.33 1shr h LEU 14 Cb 0.52 -0.11 -0.00 0.00 0.37 0.00 0.00 40.66 41.44 1shr h LEU 14 CO 0.03 0.85 0.01 -0.25 -0.34 0.00 0.00 178.44 178.74 1shr h TRP 15 N -0.06 0.00 0.00 1.25 2.91 -1.21 -0.36 115.95 118.48 1shr h TRP 15 Ca 0.01 0.00 0.00 0.00 1.13 0.00 0.00 58.89 60.03 1shr h TRP 15 Cb 0.77 0.00 0.00 0.00 -0.51 0.00 0.00 29.16 29.42 1shr h TRP 15 CO 0.10 0.00 0.00 0.41 -1.03 0.00 0.00 178.44 177.92 1shr n GLY 16 N -1.52 -1.25 0.35 2.65 0.00 -0.74 -2.18 105.19 102.51 1shr n GLY 16 Ca -0.03 0.10 0.10 0.00 0.00 0.00 0.00 46.02 46.19 1shr n GLY 16 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1shr n LYS 17 N -2.26 1.08 -2.17 1.61 5.02 -0.15 -4.98 118.16 116.30 1shr n LYS 17 Ca 0.02 -0.72 -0.42 0.00 -2.02 0.00 0.00 58.31 55.17 1shr n LYS 17 Cb 0.21 -1.44 -0.03 0.00 -0.02 0.00 0.00 35.03 33.75 1shr n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1shr s VAL 18 N -2.50 3.38 -0.72 -0.18 1.01 -0.93 -4.95 120.40 115.52 1shr s VAL 18 Ca 0.15 0.95 -0.22 0.00 0.00 0.00 0.00 61.98 62.86 1shr s VAL 18 Cb 0.17 -3.61 0.08 0.00 0.00 0.00 0.00 36.38 33.01 1shr s VAL 18 CO 0.61 0.06 1.02 0.21 0.00 0.00 0.00 175.10 177.00 1shr s ASN 19 N 1.32 6.26 0.45 3.32 3.84 -1.26 -4.90 114.94 123.97 1shr s ASN 19 Ca 0.65 -1.17 0.13 0.00 0.21 0.00 0.00 52.86 52.68 1shr s ASN 19 Cb -0.36 -2.43 1.04 0.00 -0.55 0.00 0.00 41.25 38.96 1shr s ASN 19 CO 0.30 -1.40 2.02 -0.37 -2.79 0.00 0.00 177.10 174.86 1shr h VAL 20 N 5.98 0.95 -0.76 -5.21 -1.51 -1.96 -0.61 116.25 113.14 1shr h VAL 20 Ca -0.20 -0.13 -0.03 0.00 -1.23 0.00 0.00 66.70 65.12 1shr h VAL 20 Cb 1.06 0.56 -0.03 0.00 -2.13 0.00 0.00 31.29 30.74 1shr h VAL 20 CO 1.18 0.07 0.36 0.44 -1.23 0.00 0.00 177.57 178.39 1shr h ASP 21 N 0.37 0.99 0.00 4.19 3.32 -1.96 -1.88 116.42 121.45 1shr h ASP 21 Ca 0.21 -0.14 -0.08 0.00 0.02 0.00 0.00 57.03 57.04 1shr h ASP 21 Cb 0.35 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.63 1shr h ASP 21 CO -0.05 0.85 -0.48 0.00 -1.72 0.00 0.00 179.24 177.84 1shr h ALA 22 N 1.18 0.10 -0.86 3.45 0.00 -1.80 -3.32 119.26 118.01 1shr h ALA 22 Ca 0.26 -0.73 -0.03 0.00 0.00 0.00 0.00 54.91 54.41 1shr h ALA 22 Cb 0.12 0.29 -0.04 0.00 0.00 0.00 0.00 17.79 18.17 1shr h ALA 22 CO -0.03 0.28 0.43 0.28 0.00 0.00 0.00 179.25 180.21 1shr h VAL 23 N -1.00 1.26 -0.01 0.00 2.07 -1.22 -1.77 116.25 115.58 1shr h VAL 23 Ca -0.13 -0.70 -0.00 0.00 0.82 0.00 0.00 66.70 66.69 1shr h VAL 23 Cb 1.03 0.15 -0.00 0.00 -1.52 0.00 0.00 31.29 30.94 1shr h VAL 23 CO -0.08 0.31 0.00 1.23 0.02 0.00 0.00 177.57 179.05 1shr h GLY 24 N 1.21 0.01 1.28 2.17 0.00 -1.53 -0.50 103.07 105.72 1shr h GLY 24 Ca 0.30 -0.01 -0.06 0.00 0.00 0.00 0.00 47.33 47.56 1shr h GLY 24 CO -0.04 0.01 0.13 -1.33 0.00 0.00 0.00 176.54 175.31 1shr h GLY 25 N -0.11 0.96 1.14 4.60 0.00 -1.64 -1.98 103.07 106.03 1shr h GLY 25 Ca 0.00 -0.57 -0.13 0.00 0.00 0.00 0.00 47.33 46.64 1shr h GLY 25 CO -0.00 0.53 -0.19 -2.09 0.00 0.00 0.00 176.54 174.79 1shr h GLU 26 N 0.86 0.99 -0.04 4.80 4.81 -1.16 0.31 114.58 125.15 1shr h GLU 26 Ca 0.18 -0.41 -0.01 0.00 -0.13 0.00 0.00 59.36 59.00 1shr h GLU 26 Cb 0.32 -0.04 -0.00 0.00 0.63 0.00 0.00 28.75 29.66 1shr h GLU 26 CO 0.00 1.08 0.00 0.00 -0.73 0.00 0.00 179.01 179.36 1shr h ALA 27 N 0.91 0.05 -0.56 2.92 0.00 -0.86 -0.29 119.26 121.42 1shr h ALA 27 Ca 0.12 -0.16 -0.09 0.00 0.00 0.00 0.00 54.91 54.78 1shr h ALA 27 Cb 0.76 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.52 1shr h ALA 27 CO 0.06 -0.29 -0.01 1.25 0.00 0.00 0.00 179.25 180.27 1shr h LEU 28 N -0.23 0.95 -0.42 0.00 5.85 -1.37 -1.84 115.31 118.24 1shr h LEU 28 Ca 0.01 -0.26 -0.01 0.00 0.84 0.00 0.00 57.88 58.46 1shr h LEU 28 Cb 0.32 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.07 1shr h LEU 28 CO 0.00 1.01 0.21 1.23 -0.34 0.00 0.00 178.44 180.55 1shr h GLY 29 N 1.00 0.65 1.53 3.75 0.00 -0.85 -2.48 103.07 106.65 1shr h GLY 29 Ca 0.16 -0.31 -0.06 0.00 0.00 0.00 0.00 47.33 47.12 1shr h GLY 29 CO 0.03 0.30 -0.05 3.21 0.00 0.00 0.00 176.54 180.03 1shr h ARG 30 N 0.55 0.58 -0.11 4.80 3.08 -0.90 -1.68 114.38 120.70 1shr h ARG 30 Ca 0.15 -0.15 0.03 0.00 0.07 0.00 0.00 59.98 60.08 1shr h ARG 30 Cb 0.10 -0.07 -0.03 0.00 0.08 0.00 0.00 29.97 30.05 1shr h ARG 30 CO -0.02 0.64 -0.06 1.25 -1.07 0.00 0.00 179.97 180.71 1shr h LEU 31 N 0.55 -0.19 -1.35 3.04 5.85 -0.97 0.50 115.31 122.74 1shr h LEU 31 Ca 0.11 0.05 -0.06 0.00 0.84 0.00 0.00 57.88 58.81 1shr h LEU 31 Cb 0.42 0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.55 1shr h LEU 31 CO 0.02 -0.08 -0.27 -0.07 -0.34 0.00 0.00 178.44 177.70 1shr h LEU 32 N -0.05 0.09 0.14 2.25 4.07 -1.17 -0.30 115.31 120.34 1shr h LEU 32 Ca 0.06 -0.02 -0.28 0.00 0.08 0.00 0.00 57.88 57.72 1shr h LEU 32 Cb 0.15 -0.02 0.01 0.00 1.08 0.00 0.00 40.66 41.87 1shr h LEU 32 CO -0.15 0.36 -1.41 0.58 -1.08 0.00 0.00 178.44 176.75 1shr h VAL 33 N 0.08 1.09 -0.10 1.22 2.07 -0.89 -3.21 116.25 116.52 1shr h VAL 33 Ca 0.01 -2.46 -0.19 0.00 0.82 0.00 0.00 66.70 64.88 1shr h VAL 33 Cb 0.52 2.82 -0.00 0.00 -1.52 0.00 0.00 31.29 33.11 1shr h VAL 33 CO 0.04 0.75 -0.74 0.58 0.02 0.00 0.00 177.57 178.21 1shr h VAL 34 N -0.19 1.35 -2.52 2.57 2.07 0.01 -3.35 116.25 116.19 1shr h VAL 34 Ca -0.29 -2.09 -0.60 0.00 0.82 0.00 0.00 66.70 64.54 1shr h VAL 34 Cb 1.85 2.07 -0.41 0.00 -1.52 0.00 0.00 31.29 33.28 1shr h VAL 34 CO 0.11 0.64 -0.68 -1.22 0.02 0.00 0.00 177.57 176.44 1shr n TYR 35 N -3.86 2.59 -0.29 1.57 4.01 -0.13 -5.00 117.16 116.05 1shr n TYR 35 Ca -0.05 -4.06 0.28 0.00 -0.16 0.00 0.00 57.90 53.91 1shr n TYR 35 Cb 0.72 -0.48 0.52 0.00 -0.31 0.00 0.00 39.34 39.79 1shr n TYR 35 CO 0.00 0.00 0.00 -2.30 -0.46 0.00 0.00 176.86 174.10 1shr n PRO 36 N 1.52 -0.06 0.30 -0.72 -0.02 -1.21 -1.26 135.00 133.55 1shr n PRO 36 Ca 0.25 1.25 0.18 0.00 -2.02 0.00 0.00 63.50 63.16 1shr n PRO 36 Cb 0.41 -2.24 0.93 0.00 -0.02 0.00 0.00 33.50 32.58 1shr n PRO 36 CO 0.00 0.00 0.00 0.11 1.98 0.00 0.00 175.50 177.59 1shr h TRP 37 N 0.00 0.00 0.00 6.00 0.09 -1.92 -1.74 115.95 118.38 1shr h TRP 37 Ca 0.76 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.74 1shr h TRP 37 Cb 1.99 0.00 0.00 0.00 0.08 0.00 0.00 29.16 31.23 1shr h TRP 37 CO -0.03 0.04 0.00 1.79 0.09 0.00 0.00 178.44 180.33 1shr h THR 38 N 0.00 0.00 0.00 0.12 1.35 -1.49 -1.95 112.91 110.93 1shr h THR 38 Ca -0.00 -0.19 -0.01 0.00 -0.55 0.00 0.00 66.41 65.66 1shr h THR 38 Cb 0.20 1.04 -0.00 0.00 -1.73 0.00 0.00 68.15 67.65 1shr h THR 38 CO 0.00 0.00 -0.05 1.56 -0.25 0.00 0.00 175.52 176.79 1shr h GLN 39 N 0.00 0.00 -0.90 4.72 4.20 -1.51 -2.54 115.11 119.08 1shr h GLN 39 Ca 0.00 0.00 0.08 0.00 0.06 0.00 0.00 58.65 58.79 1shr h GLN 39 Cb 0.22 0.00 -0.06 0.00 0.30 0.00 0.00 27.48 27.94 1shr h GLN 39 CO 0.00 0.05 0.58 -0.09 -0.67 0.00 0.00 178.83 178.70 1shr h ARG 40 N 0.00 0.94 0.00 1.46 2.43 -1.56 -0.62 114.38 117.04 1shr h ARG 40 Ca -0.00 -0.06 0.00 0.00 -0.81 0.00 0.00 59.98 59.11 1shr h ARG 40 Cb 0.09 -0.21 0.00 0.00 -0.42 0.00 0.00 29.97 29.43 1shr h ARG 40 CO 0.01 0.62 0.00 0.74 -1.51 0.00 0.00 179.97 179.83 1shr h PHE 41 N 0.97 0.00 -0.29 2.20 0.04 -1.65 -3.14 116.94 115.07 1shr h PHE 41 Ca 0.40 0.00 -0.15 0.00 2.80 0.00 0.00 57.97 61.02 1shr h PHE 41 Cb 0.27 0.00 -0.09 0.00 2.20 0.00 0.00 35.95 38.33 1shr h PHE 41 CO -0.00 0.00 -0.16 1.19 -0.60 0.00 0.00 178.31 178.74 1shr n PHE 42 N -2.87 0.88 -0.35 -0.55 3.72 -0.25 -4.77 117.46 113.27 1shr n PHE 42 Ca 0.01 -1.58 0.09 0.00 -0.05 0.00 0.00 57.45 55.92 1shr n PHE 42 Cb 0.26 -0.45 0.28 0.00 -0.94 0.00 0.00 39.48 38.64 1shr n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1shr h GLU 43 N 1.00 0.87 0.00 -1.08 5.08 -1.47 -0.39 114.58 118.59 1shr h GLU 43 Ca 0.18 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.49 1shr h GLU 43 Cb 1.54 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 30.59 1shr h GLU 43 CO 0.32 0.57 0.00 -1.13 -1.00 0.00 0.00 179.01 177.77 1shr n SER 44 N -4.65 0.06 0.05 1.42 3.41 -1.26 -2.50 113.62 110.14 1shr n SER 44 Ca 0.20 0.52 0.12 0.00 -0.26 0.00 0.00 58.87 59.45 1shr n SER 44 Cb 0.43 -0.53 0.48 0.00 -0.26 0.00 0.00 64.21 64.34 1shr n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1shr n PHE 45 N -1.57 0.36 0.00 7.33 3.01 -0.15 -5.02 117.46 121.42 1shr n PHE 45 Ca 0.02 0.11 0.00 0.00 1.01 0.00 0.00 57.45 58.60 1shr n PHE 45 Cb 0.12 -0.69 0.00 0.00 -0.01 0.00 0.00 39.48 38.90 1shr n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1shr n GLY 46 N 0.95 0.90 3.64 1.37 0.00 -1.04 -4.72 105.19 106.29 1shr n GLY 46 Ca 0.05 -1.62 -0.43 0.00 0.00 0.00 0.00 46.02 44.03 1shr n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1shr s ASP 47 N -4.00 6.57 -0.04 1.61 -1.08 -1.26 -4.83 116.67 113.64 1shr s ASP 47 Ca 0.00 1.64 0.14 0.00 -0.52 0.00 0.00 52.55 53.81 1shr s ASP 47 Cb 0.00 -2.53 0.26 0.00 -1.46 0.00 0.00 42.92 39.19 1shr s ASP 47 CO 0.00 -1.09 1.11 0.18 0.52 0.00 0.00 175.17 175.89 1shr n LEU 48 N 7.79 1.02 0.24 -1.34 4.77 -1.26 -4.23 117.00 123.99 1shr n LEU 48 Ca 0.17 -2.02 0.11 0.00 -0.03 0.00 0.00 56.01 54.24 1shr n LEU 48 Cb 0.45 -0.12 0.60 0.00 -2.33 0.00 0.00 43.42 42.02 1shr n LEU 48 CO 0.63 0.55 0.89 0.77 -1.33 0.00 0.00 177.39 178.90 1shr h SER 49 N 0.54 0.00 -5.28 -1.43 4.64 -1.93 -3.44 113.55 106.65 1shr h SER 49 Ca -0.09 0.00 -0.12 0.00 -0.47 0.00 0.00 61.79 61.11 1shr h SER 49 Cb 1.51 0.00 -0.13 0.00 -0.31 0.00 0.00 62.40 63.47 1shr h SER 49 CO 0.04 0.19 -0.41 -0.94 -0.87 0.00 0.00 176.83 174.84 1shr s SER 50 N -6.24 0.13 0.23 4.97 1.04 -1.26 -5.02 113.70 107.55 1shr s SER 50 Ca -0.02 -0.92 -0.06 0.00 0.48 0.00 0.00 55.95 55.43 1shr s SER 50 Cb 0.12 0.38 0.40 0.00 0.10 0.00 0.00 66.02 67.03 1shr s SER 50 CO 0.62 -0.82 1.72 -0.65 0.98 0.00 0.00 173.24 175.08 1shr h PRO 51 N 2.66 0.36 -0.54 4.02 0.11 -1.99 0.10 132.00 136.73 1shr h PRO 51 Ca -0.33 -0.02 -0.03 0.00 0.11 0.00 0.00 66.00 65.73 1shr h PRO 51 Cb 1.21 -0.08 -0.02 0.00 0.11 0.00 0.00 31.00 32.22 1shr h PRO 51 CO 0.52 0.24 0.22 -0.44 -0.21 0.00 0.00 178.00 178.34 1shr h ASP 52 N 0.37 0.74 -0.44 -2.05 3.45 -1.99 -1.06 116.42 115.45 1shr h ASP 52 Ca 0.38 -0.16 -0.02 0.00 0.43 0.00 0.00 57.03 57.66 1shr h ASP 52 Cb 0.57 -0.19 -0.02 0.00 -0.56 0.00 0.00 39.33 39.13 1shr h ASP 52 CO -0.41 0.71 0.22 0.00 -1.57 0.00 0.00 179.24 178.19 1shr h ALA 53 N 1.07 0.57 0.15 3.45 0.00 -1.63 -1.57 119.26 121.30 1shr h ALA 53 Ca 0.18 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1shr h ALA 53 Cb 0.19 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1shr h ALA 53 CO -0.02 0.13 -0.07 0.28 0.00 0.00 0.00 179.25 179.57 1shr h VAL 54 N 0.57 0.91 0.00 0.00 2.07 -0.83 -1.36 116.25 117.61 1shr h VAL 54 Ca 0.15 -0.25 -0.05 0.00 0.82 0.00 0.00 66.70 67.37 1shr h VAL 54 Cb 0.11 1.07 -0.01 0.00 -1.52 0.00 0.00 31.29 30.94 1shr h VAL 54 CO -0.02 0.06 -0.24 0.24 0.02 0.00 0.00 177.57 177.63 1shr h MET 55 N -0.32 0.00 -0.02 1.57 2.86 -1.16 -2.48 114.93 115.39 1shr h MET 55 Ca -0.02 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.62 1shr h MET 55 Cb 0.26 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.92 1shr h MET 55 CO 0.03 0.24 -0.06 0.41 1.06 0.00 0.00 176.91 178.59 1shr n GLY 56 N -0.72 0.20 3.66 8.32 0.00 -0.60 -4.87 105.19 111.18 1shr n GLY 56 Ca -0.02 -0.52 -0.42 0.00 0.00 0.00 0.00 46.02 45.06 1shr n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1shr s ASN 57 N -2.09 6.68 0.24 1.61 3.84 -0.52 -4.91 114.94 119.78 1shr s ASN 57 Ca 0.32 2.19 -0.05 0.00 0.21 0.00 0.00 52.86 55.53 1shr s ASN 57 Cb 0.20 -2.53 0.36 0.00 -0.55 0.00 0.00 41.25 38.73 1shr s ASN 57 CO 0.36 -0.92 1.82 -0.65 -2.79 0.00 0.00 177.10 174.92 1shr h PRO 58 N 9.49 0.82 -0.45 0.43 0.11 -1.90 -1.69 132.00 138.80 1shr h PRO 58 Ca -0.38 -0.05 -0.11 0.00 0.11 0.00 0.00 66.00 65.57 1shr h PRO 58 Cb 1.17 -0.18 -0.02 0.00 0.11 0.00 0.00 31.00 32.08 1shr h PRO 58 CO 0.96 0.54 -0.14 0.87 -0.21 0.00 0.00 178.00 180.02 1shr h LYS 59 N 0.84 0.85 -0.28 1.05 1.79 -1.91 -1.38 116.57 117.53 1shr h LYS 59 Ca 0.38 -0.31 -0.01 0.00 -2.18 0.00 0.00 60.65 58.53 1shr h LYS 59 Cb 0.27 -0.06 -0.01 0.00 -1.58 0.00 0.00 32.23 30.85 1shr h LYS 59 CO -0.21 0.94 0.13 0.28 -1.08 0.00 0.00 179.45 179.50 1shr h VAL 60 N 0.76 1.16 -0.08 0.50 2.07 -1.74 0.52 116.25 119.44 1shr h VAL 60 Ca 0.12 -0.45 -0.00 0.00 0.82 0.00 0.00 66.70 67.19 1shr h VAL 60 Cb 0.65 0.94 -0.00 0.00 -1.52 0.00 0.00 31.29 31.36 1shr h VAL 60 CO 0.05 0.16 0.05 0.11 0.02 0.00 0.00 177.57 177.95 1shr h LYS 61 N 0.31 0.11 -0.53 1.57 1.57 -1.15 0.39 116.57 118.84 1shr h LYS 61 Ca 0.10 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.84 1shr h LYS 61 Cb 0.13 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.40 1shr h LYS 61 CO -0.01 0.13 0.25 0.00 -0.57 0.00 0.00 179.45 179.25 1shr h ALA 62 N 0.97 0.68 -0.36 3.86 0.00 -1.16 -2.76 119.26 120.49 1shr h ALA 62 Ca 0.03 -0.13 -0.10 0.00 0.00 0.00 0.00 54.91 54.71 1shr h ALA 62 Cb 0.05 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1shr h ALA 62 CO -0.01 0.25 -0.18 1.25 0.00 0.00 0.00 179.25 180.56 1shr h HIS 63 N 0.71 0.76 -0.51 0.00 -0.00 -0.75 -2.59 115.15 112.78 1shr h HIS 63 Ca 0.18 -0.15 0.02 0.00 -0.00 0.00 0.00 60.37 60.42 1shr h HIS 63 Cb 0.12 -0.19 -0.03 0.00 -0.00 0.00 0.00 27.41 27.32 1shr h HIS 63 CO -0.00 0.81 0.34 0.78 -0.00 0.00 0.00 177.93 179.86 1shr h GLY 64 N 0.98 0.68 1.22 5.26 0.00 -0.65 -1.16 103.07 109.39 1shr h GLY 64 Ca 0.09 -0.24 -0.08 0.00 0.00 0.00 0.00 47.33 47.10 1shr h GLY 64 CO 0.05 0.22 0.01 1.70 0.00 0.00 0.00 176.54 178.52 1shr h LYS 65 N 0.62 0.94 -0.40 4.80 3.64 -1.19 -1.56 116.57 123.42 1shr h LYS 65 Ca 0.20 -0.27 -0.09 0.00 -1.27 0.00 0.00 60.65 59.22 1shr h LYS 65 Cb 0.04 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 31.74 1shr h LYS 65 CO -0.05 0.92 -0.11 0.87 -2.27 0.00 0.00 179.45 178.82 1shr h LYS 66 N 0.87 0.71 -0.42 1.90 1.57 -1.11 -0.45 116.57 119.64 1shr h LYS 66 Ca 0.16 -0.23 -0.03 0.00 -1.87 0.00 0.00 60.65 58.69 1shr h LYS 66 Cb 0.49 -0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.72 1shr h LYS 66 CO 0.02 0.80 0.17 0.28 -0.57 0.00 0.00 179.45 180.15 1shr h VAL 67 N 0.65 1.20 -0.15 0.50 2.07 -0.93 -1.72 116.25 117.87 1shr h VAL 67 Ca 0.11 -0.63 -0.05 0.00 0.82 0.00 0.00 66.70 66.95 1shr h VAL 67 Cb 0.56 0.82 -0.01 0.00 -1.52 0.00 0.00 31.29 31.15 1shr h VAL 67 CO 0.04 0.23 -0.13 0.25 0.02 0.00 0.00 177.57 177.97 1shr h LEU 68 N 0.54 0.23 -0.83 2.57 5.85 -0.94 -1.47 115.31 121.26 1shr h LEU 68 Ca 0.14 -0.05 -0.06 0.00 0.84 0.00 0.00 57.88 58.76 1shr h LEU 68 Cb 0.20 -0.06 -0.03 0.00 0.37 0.00 0.00 40.66 41.14 1shr h LEU 68 CO -0.01 0.39 0.20 1.23 -0.34 0.00 0.00 178.44 179.91 1shr h GLY 69 N 0.75 1.15 1.11 3.75 0.00 -0.39 0.08 103.07 109.52 1shr h GLY 69 Ca 0.05 -0.68 -0.10 0.00 0.00 0.00 0.00 47.33 46.59 1shr h GLY 69 CO 0.02 0.64 -0.04 0.00 0.00 0.00 0.00 176.54 177.16 1shr h ALA 70 N 1.19 0.82 -0.46 3.60 0.00 -0.44 -1.38 119.26 122.58 1shr h ALA 70 Ca 0.22 -0.33 -0.06 0.00 0.00 0.00 0.00 54.91 54.75 1shr h ALA 70 Cb 0.31 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 1shr h ALA 70 CO -0.01 0.67 0.05 0.74 0.00 0.00 0.00 179.25 180.71 1shr h PHE 71 N 0.95 0.75 -0.46 0.00 0.04 -0.85 -0.67 116.94 116.71 1shr h PHE 71 Ca 0.16 -0.08 -0.02 0.00 2.80 0.00 0.00 57.97 60.83 1shr h PHE 71 Cb 0.60 -0.22 -0.02 0.00 2.20 0.00 0.00 35.95 38.52 1shr h PHE 71 CO 0.04 0.68 0.22 0.77 -0.60 0.00 0.00 178.31 179.42 1shr h SER 72 N 0.69 0.60 0.02 2.17 0.02 -0.47 -0.66 113.55 115.93 1shr h SER 72 Ca 0.15 -0.13 -0.03 0.00 -0.84 0.00 0.00 61.79 60.93 1shr h SER 72 Cb 0.35 -0.16 -0.01 0.00 0.14 0.00 0.00 62.40 62.73 1shr h SER 72 CO 0.01 0.56 -0.09 0.44 -1.14 0.00 0.00 176.83 176.62 1shr h ASP 73 N 0.60 0.15 -0.18 3.07 3.32 -0.72 -2.31 116.42 120.35 1shr h ASP 73 Ca 0.16 -0.02 -0.06 0.00 0.02 0.00 0.00 57.03 57.13 1shr h ASP 73 Cb 0.12 -0.04 -0.00 0.00 0.22 0.00 0.00 39.33 39.63 1shr h ASP 73 CO -0.02 0.27 -0.12 1.23 -1.72 0.00 0.00 179.24 178.88 1shr h GLY 74 N 0.56 0.44 2.00 2.75 0.00 -0.30 -2.89 103.07 105.63 1shr h GLY 74 Ca 0.04 -0.41 -0.02 0.00 0.00 0.00 0.00 47.33 46.94 1shr h GLY 74 CO 0.01 0.37 -0.08 1.41 0.00 0.00 0.00 176.54 178.26 1shr h LEU 75 N 0.07 0.00 0.00 3.11 3.38 -0.77 -1.61 115.31 119.50 1shr h LEU 75 Ca 0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.01 1shr h LEU 75 Cb 0.62 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.37 1shr h LEU 75 CO 0.03 0.08 -0.26 0.00 0.09 0.00 0.00 178.44 178.38 1shr n ALA 76 N -2.41 2.76 -2.76 1.53 0.00 -0.90 -4.16 120.51 114.58 1shr n ALA 76 Ca -0.03 -0.18 -0.11 0.00 0.00 0.00 0.00 53.44 53.13 1shr n ALA 76 Cb 0.16 -1.32 0.02 0.00 0.00 0.00 0.00 19.45 18.32 1shr n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1shr n HIS 77 N -1.78 0.88 0.30 0.00 8.25 -0.66 -4.93 115.22 117.28 1shr n HIS 77 Ca 0.06 -2.95 0.20 0.00 -0.26 0.00 0.00 57.72 54.76 1shr n HIS 77 Cb 0.38 -0.34 1.06 0.00 1.12 0.00 0.00 29.99 32.21 1shr n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1shr h LEU 78 N 2.98 0.00 -1.01 2.41 3.38 -1.56 0.02 115.31 121.53 1shr h LEU 78 Ca -0.07 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.90 1shr h LEU 78 Cb 1.14 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.89 1shr h LEU 78 CO 0.49 0.00 -0.03 -0.90 0.09 0.00 0.00 178.44 178.09 1shr n ASP 79 N -2.88 1.60 -2.73 -0.43 3.85 -1.26 -2.18 116.55 112.52 1shr n ASP 79 Ca -0.03 -1.49 -0.05 0.00 -0.71 0.00 0.00 54.79 52.52 1shr n ASP 79 Cb 0.08 0.02 0.06 0.00 -1.35 0.00 0.00 41.12 39.93 1shr n ASP 79 CO 0.00 0.00 0.00 -3.20 -1.01 0.00 0.00 177.20 172.99 1shr n ASN 80 N 0.21 0.57 -0.21 -1.12 5.15 -0.02 -4.96 115.26 114.88 1shr n ASN 80 Ca 0.18 -2.37 -0.07 0.00 -0.60 0.00 0.00 54.58 51.72 1shr n ASN 80 Cb 0.38 -0.11 0.03 0.00 -0.53 0.00 0.00 39.78 39.55 1shr n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1shr h LEU 81 N 2.44 0.73 -1.01 1.20 3.38 -1.70 -0.01 115.31 120.34 1shr h LEU 81 Ca -0.19 -0.09 -0.09 0.00 0.09 0.00 0.00 57.88 57.59 1shr h LEU 81 Cb 1.25 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 41.80 1shr h LEU 81 CO 0.21 0.62 -0.28 0.11 0.09 0.00 0.00 178.44 179.18 1shr h LYS 82 N 0.79 0.37 -0.08 1.13 1.57 -1.91 0.45 116.57 118.89 1shr h LYS 82 Ca 0.21 -0.14 -0.13 0.00 -1.87 0.00 0.00 60.65 58.71 1shr h LYS 82 Cb 0.05 -0.02 0.01 0.00 0.08 0.00 0.00 32.23 32.34 1shr h LYS 82 CO -0.03 0.62 -0.48 0.78 -0.57 0.00 0.00 179.45 179.77 1shr h GLY 83 N 1.04 0.51 1.01 3.86 0.00 -1.91 -1.54 103.07 106.04 1shr h GLY 83 Ca 0.05 -0.74 0.01 0.00 0.00 0.00 0.00 47.33 46.64 1shr h GLY 83 CO 0.05 0.66 0.59 -0.84 0.00 0.00 0.00 176.54 177.00 1shr h THR 84 N 0.02 1.23 -0.67 4.70 2.02 -0.79 -3.17 112.91 116.25 1shr h THR 84 Ca -0.04 -0.44 0.00 0.00 0.77 0.00 0.00 66.41 66.71 1shr h THR 84 Cb 1.13 -0.08 0.00 0.00 -1.74 0.00 0.00 68.15 67.46 1shr h THR 84 CO 0.10 0.23 0.00 0.49 0.37 0.00 0.00 175.52 176.71 1shr n PHE 85 N -4.45 0.89 -0.24 3.16 3.72 0.13 -4.62 117.46 116.05 1shr n PHE 85 Ca 0.10 -0.49 -0.02 0.00 -0.05 0.00 0.00 57.45 56.99 1shr n PHE 85 Cb 0.02 -0.00 0.09 0.00 -0.94 0.00 0.00 39.48 38.65 1shr n PHE 85 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 176.76 177.37 1shr h SER 86 N 4.01 0.64 -0.45 4.37 4.64 -1.25 0.34 113.55 125.86 1shr h SER 86 Ca 0.00 0.02 -0.02 0.00 -0.47 0.00 0.00 61.79 61.32 1shr h SER 86 Cb 0.96 -0.12 -0.02 0.00 -0.31 0.00 0.00 62.40 62.91 1shr h SER 86 CO 0.00 0.43 0.22 1.56 -0.87 0.00 0.00 176.83 178.16 1shr h GLN 87 N 0.78 0.65 -0.84 4.77 7.50 -1.84 -1.23 115.11 124.90 1shr h GLN 87 Ca 0.30 -0.10 -0.02 0.00 0.50 0.00 0.00 58.65 59.33 1shr h GLN 87 Cb 0.11 -0.12 -0.04 0.00 0.05 0.00 0.00 27.48 27.49 1shr h GLN 87 CO -0.15 0.55 0.44 -0.07 -1.50 0.00 0.00 178.83 178.10 1shr h LEU 88 N 0.58 1.07 -0.69 1.46 3.38 -1.65 -1.38 115.31 118.08 1shr h LEU 88 Ca 0.15 -0.11 -0.07 0.00 0.09 0.00 0.00 57.88 57.94 1shr h LEU 88 Cb 0.12 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.57 1shr h LEU 88 CO -0.02 0.88 0.18 0.77 0.09 0.00 0.00 178.44 180.33 1shr h SER 89 N 1.18 1.05 -0.47 -0.43 4.64 -0.01 -1.16 113.55 118.34 1shr h SER 89 Ca 0.29 -0.23 -0.00 0.00 -0.47 0.00 0.00 61.79 61.38 1shr h SER 89 Cb 0.07 -0.28 -0.02 0.00 -0.31 0.00 0.00 62.40 61.86 1shr h SER 89 CO -0.04 1.00 0.28 -0.33 -0.87 0.00 0.00 176.83 176.87 1shr h GLU 90 N 1.04 0.64 0.09 4.77 5.08 -0.82 0.53 114.58 125.91 1shr h GLU 90 Ca 0.22 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 1shr h GLU 90 Cb 0.36 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.47 1shr h GLU 90 CO 0.00 0.47 -0.08 1.25 -1.00 0.00 0.00 179.01 179.65 1shr h LEU 91 N 0.62 -0.21 -1.05 1.33 5.85 -0.93 -0.61 115.31 120.32 1shr h LEU 91 Ca 0.17 0.02 -0.07 0.00 0.84 0.00 0.00 57.88 58.84 1shr h LEU 91 Cb -0.01 0.07 -0.02 0.00 0.37 0.00 0.00 40.66 41.08 1shr h LEU 91 CO -0.03 -0.13 -0.06 0.45 -0.34 0.00 0.00 178.44 178.33 1shr h HIS 92 N -0.19 0.65 0.00 1.25 3.86 -1.02 0.20 115.15 119.91 1shr h HIS 92 Ca 0.00 -0.09 0.00 0.00 -1.16 0.00 0.00 60.37 59.12 1shr h HIS 92 Cb 0.17 -0.18 0.00 0.00 1.06 0.00 0.00 27.41 28.47 1shr h HIS 92 CO -0.10 0.66 -0.16 0.00 0.86 0.00 0.00 177.93 179.19 1shr h ASP 94 N -0.56 0.46 0.04 0.00 3.32 -1.27 -2.24 116.42 116.17 1shr h ASP 94 Ca 0.00 -0.26 -0.37 0.00 0.02 0.00 0.00 57.03 56.42 1shr h ASP 94 Cb 0.16 -0.13 -0.05 0.00 0.22 0.00 0.00 39.33 39.53 1shr h ASP 94 CO 0.00 0.94 -2.16 0.29 -1.72 0.00 0.00 179.24 176.60 1shr n LYS 95 N -3.92 0.67 0.01 3.56 4.76 -0.99 -4.58 118.16 117.67 1shr n LYS 95 Ca -0.03 0.27 0.11 0.00 -2.87 0.00 0.00 58.31 55.79 1shr n LYS 95 Cb 0.62 -1.61 -0.02 0.00 -1.84 0.00 0.00 35.03 32.18 1shr n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1shr n LEU 96 N -3.66 0.73 -3.79 -0.35 4.77 0.02 -5.00 117.00 109.72 1shr n LEU 96 Ca -0.41 -0.25 -0.28 0.00 -0.03 0.00 0.00 56.01 55.05 1shr n LEU 96 Cb 0.95 -0.07 0.05 0.00 -2.33 0.00 0.00 43.42 42.01 1shr n LEU 96 CO 0.27 0.16 0.15 1.41 -1.33 0.00 0.00 177.39 178.05 1shr n HIS 97 N -1.66 -2.48 -2.85 -1.77 8.25 -0.84 -4.94 115.22 108.92 1shr n HIS 97 Ca 0.03 0.94 -0.42 0.00 -0.26 0.00 0.00 57.72 58.01 1shr n HIS 97 Cb 0.37 -4.37 -0.04 0.00 1.12 0.00 0.00 29.99 27.07 1shr n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1shr s VAL 98 N -3.33 4.80 0.25 1.59 1.01 0.23 -5.01 120.40 119.94 1shr s VAL 98 Ca 0.60 1.60 -0.30 0.00 0.00 0.00 0.00 61.98 63.88 1shr s VAL 98 Cb -0.29 -4.16 -0.10 0.00 0.00 0.00 0.00 36.38 31.83 1shr s VAL 98 CO 0.79 -0.12 1.46 -0.62 0.00 0.00 0.00 175.10 176.61 1shr s ASP 99 N 1.36 6.63 0.41 3.32 2.15 -1.26 -4.66 116.67 124.61 1shr s ASP 99 Ca 0.36 2.69 0.21 0.00 0.43 0.00 0.00 52.55 56.24 1shr s ASP 99 Cb -0.15 -2.62 1.17 0.00 -0.30 0.00 0.00 42.92 41.02 1shr s ASP 99 CO 0.08 -0.72 1.75 -0.65 -0.17 0.00 0.00 175.17 175.45 1shr h PRO 100 N 5.08 0.32 -0.91 4.34 0.11 -1.95 -1.47 132.00 137.53 1shr h PRO 100 Ca -0.46 -0.02 0.19 0.00 0.11 0.00 0.00 66.00 65.82 1shr h PRO 100 Cb 1.22 -0.07 -0.07 0.00 0.11 0.00 0.00 31.00 32.18 1shr h PRO 100 CO 0.78 0.21 0.59 1.49 -0.21 0.00 0.00 178.00 180.87 1shr h GLU 101 N 0.33 0.47 0.00 1.05 4.57 -1.99 -0.10 114.58 118.92 1shr h GLU 101 Ca 0.63 -0.03 -0.04 0.00 -1.18 0.00 0.00 59.36 58.75 1shr h GLU 101 Cb 1.70 -0.11 -0.01 0.00 -0.16 0.00 0.00 28.75 30.18 1shr h GLU 101 CO -0.31 0.31 -0.17 -0.91 -1.18 0.00 0.00 179.01 176.75 1shr h ASN 102 N 0.49 0.00 -0.43 1.04 2.35 -1.64 -2.58 115.58 114.82 1shr h ASN 102 Ca 0.48 0.00 -0.10 0.00 -0.55 0.00 0.00 56.30 56.13 1shr h ASN 102 Cb 1.07 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 39.42 1shr h ASN 102 CO -0.20 0.17 -0.09 -0.26 -1.65 0.00 0.00 177.43 175.40 1shr h PHE 103 N 0.00 0.96 -0.49 1.19 0.04 -1.17 -1.76 116.94 115.71 1shr h PHE 103 Ca -0.00 -0.18 -0.10 0.00 2.80 0.00 0.00 57.97 60.49 1shr h PHE 103 Cb 0.39 -0.25 -0.02 0.00 2.20 0.00 0.00 35.95 38.27 1shr h PHE 103 CO 0.00 0.92 -0.09 -0.09 -0.60 0.00 0.00 178.31 178.44 1shr h ARG 104 N 0.79 0.90 -0.71 1.51 2.43 -1.52 -2.00 114.38 115.80 1shr h ARG 104 Ca 0.13 -0.31 -0.07 0.00 -0.81 0.00 0.00 59.98 58.93 1shr h ARG 104 Cb 0.60 -0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 30.05 1shr h ARG 104 CO 0.04 0.96 0.17 -0.07 -1.51 0.00 0.00 179.97 179.56 1shr h LEU 105 N 0.81 1.07 -0.61 3.80 3.38 -1.19 -1.26 115.31 121.32 1shr h LEU 105 Ca 0.13 -0.23 -0.13 0.00 0.09 0.00 0.00 57.88 57.75 1shr h LEU 105 Cb 0.62 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 41.07 1shr h LEU 105 CO 0.04 1.02 -0.32 0.25 0.09 0.00 0.00 178.44 179.52 1shr h LEU 106 N 1.07 0.78 -0.53 1.67 5.85 -1.15 -1.55 115.31 121.45 1shr h LEU 106 Ca 0.22 -0.32 0.00 0.00 0.84 0.00 0.00 57.88 58.62 1shr h LEU 106 Cb 0.37 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.15 1shr h LEU 106 CO 0.00 1.04 0.35 1.23 -0.34 0.00 0.00 178.44 180.72 1shr h GLY 107 N 0.95 0.75 1.57 3.75 0.00 -1.01 -0.48 103.07 108.59 1shr h GLY 107 Ca 0.07 -0.28 -0.09 0.00 0.00 0.00 0.00 47.33 47.02 1shr h GLY 107 CO 0.07 0.28 -0.23 3.43 0.00 0.00 0.00 176.54 180.09 1shr h ASN 108 N 0.72 0.50 -0.45 0.19 2.35 -1.03 -1.62 115.58 116.24 1shr h ASN 108 Ca 0.19 -0.16 -0.06 0.00 -0.55 0.00 0.00 56.30 55.71 1shr h ASN 108 Cb -0.07 -0.14 -0.02 0.00 0.05 0.00 0.00 38.32 38.14 1shr h ASN 108 CO -0.04 0.73 0.03 0.58 -1.65 0.00 0.00 177.43 177.08 1shr h VAL 109 N 0.45 1.26 -0.78 2.81 2.07 -0.89 -1.40 116.25 119.77 1shr h VAL 109 Ca 0.07 -0.99 0.01 0.00 0.82 0.00 0.00 66.70 66.61 1shr h VAL 109 Cb 0.65 1.01 -0.04 0.00 -1.52 0.00 0.00 31.29 31.39 1shr h VAL 109 CO 0.05 0.34 0.51 0.25 0.02 0.00 0.00 177.57 178.74 1shr h LEU 110 N 0.62 0.88 -1.04 2.57 5.85 -0.79 0.84 115.31 124.25 1shr h LEU 110 Ca 0.13 -0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.81 1shr h LEU 110 Cb 0.45 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 41.23 1shr h LEU 110 CO 0.02 0.64 0.39 0.58 -0.34 0.00 0.00 178.44 179.72 1shr h VAL 111 N 1.04 1.23 -0.39 1.05 2.07 -1.01 -0.00 116.25 120.24 1shr h VAL 111 Ca 0.29 -0.61 -0.11 0.00 0.82 0.00 0.00 66.70 67.08 1shr h VAL 111 Cb -0.11 0.23 -0.01 0.00 -1.52 0.00 0.00 31.29 29.88 1shr h VAL 111 CO -0.07 0.27 -0.21 0.00 0.02 0.00 0.00 177.57 177.58 1shr h VAL 113 N 0.67 1.27 -0.78 0.00 2.07 -0.19 -0.84 116.25 118.45 1shr h VAL 113 Ca 0.09 -1.23 -0.04 0.00 0.82 0.00 0.00 66.70 66.34 1shr h VAL 113 Cb 0.72 0.98 -0.03 0.00 -1.52 0.00 0.00 31.29 31.44 1shr h VAL 113 CO 0.06 0.43 0.32 -0.07 0.02 0.00 0.00 177.57 178.32 1shr h LEU 114 N 0.86 1.07 -0.56 2.57 3.38 -0.87 -1.00 115.31 120.77 1shr h LEU 114 Ca 0.14 -0.17 -0.05 0.00 0.09 0.00 0.00 57.88 57.89 1shr h LEU 114 Cb 0.65 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 1shr h LEU 114 CO 0.04 0.95 0.14 0.00 0.09 0.00 0.00 178.44 179.67 1shr h ALA 115 N 1.16 0.74 -0.50 1.53 0.00 -1.08 -0.55 119.26 120.56 1shr h ALA 115 Ca 0.26 -0.22 -0.10 0.00 0.00 0.00 0.00 54.91 54.86 1shr h ALA 115 Cb 0.21 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 1shr h ALA 115 CO -0.02 0.43 -0.07 -0.09 0.00 0.00 0.00 179.25 179.50 1shr h ARG 116 N 0.79 0.89 0.00 0.00 2.43 -0.84 0.56 114.38 118.22 1shr h ARG 116 Ca 0.18 -0.29 -0.14 0.00 -0.81 0.00 0.00 59.98 58.91 1shr h ARG 116 Cb 0.33 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 29.78 1shr h ARG 116 CO 0.00 0.93 -0.71 -0.91 -1.51 0.00 0.00 179.97 177.77 1shr h ASN 117 N 0.81 0.00 0.00 -3.80 2.35 -1.04 -3.36 115.58 110.55 1shr h ASN 117 Ca 0.14 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.89 1shr h ASN 117 Cb 0.58 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.95 1shr h ASN 117 CO 0.04 0.67 -0.70 0.49 -1.65 0.00 0.00 177.43 176.28 1shr n PHE 118 N -3.25 0.00 -1.37 1.19 3.72 -0.23 -5.08 117.46 112.45 1shr n PHE 118 Ca 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.41 1shr n PHE 118 Cb 0.81 -0.03 0.00 0.00 -0.94 0.00 0.00 39.48 39.32 1shr n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1shr n GLY 119 N 1.34 3.05 0.45 1.37 0.00 0.19 -2.23 105.19 109.35 1shr n GLY 119 Ca 0.02 -0.17 0.26 0.00 0.00 0.00 0.00 46.02 46.13 1shr n GLY 119 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1shr h LYS 120 N 0.00 0.06 0.00 1.61 1.79 -1.98 0.14 116.57 118.19 1shr h LYS 120 Ca 0.00 -0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.45 1shr h LYS 120 Cb 0.00 -0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 30.63 1shr h LYS 120 CO 0.00 0.04 -0.07 1.49 -1.08 0.00 0.00 179.45 179.83 1shr h GLU 121 N 0.06 0.00 -3.63 3.15 4.81 -1.84 -3.14 114.58 113.99 1shr h GLU 121 Ca 0.42 0.00 -0.75 0.00 -0.13 0.00 0.00 59.36 58.90 1shr h GLU 121 Cb 1.56 0.00 -0.13 0.00 0.63 0.00 0.00 28.75 30.82 1shr h GLU 121 CO -0.03 0.07 2.27 0.34 -0.73 0.00 0.00 179.01 180.92 1shr n PHE 122 N -3.83 3.10 -0.90 0.92 7.35 0.49 -4.87 117.46 119.71 1shr n PHE 122 Ca -0.02 -2.84 -0.28 0.00 -0.76 0.00 0.00 57.45 53.55 1shr n PHE 122 Cb 0.16 -2.09 0.21 0.00 0.35 0.00 0.00 39.48 38.12 1shr n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1shr s THR 123 N 1.03 2.03 0.33 -2.13 -4.23 -1.19 -4.69 115.64 106.79 1shr s THR 123 Ca 0.41 0.01 0.02 0.00 -1.18 0.00 0.00 61.69 60.95 1shr s THR 123 Cb 0.10 -2.32 0.28 0.00 1.34 0.00 0.00 72.50 71.90 1shr s THR 123 CO -0.02 -0.01 1.96 -0.65 -0.54 0.00 0.00 174.62 175.36 1shr h PRO 124 N -2.23 0.92 -0.43 3.99 0.11 -1.93 0.43 132.00 132.86 1shr h PRO 124 Ca -0.58 -0.06 -0.09 0.00 0.11 0.00 0.00 66.00 65.39 1shr h PRO 124 Cb 1.33 -0.21 -0.01 0.00 0.11 0.00 0.00 31.00 32.22 1shr h PRO 124 CO 0.55 0.61 -0.07 1.96 -0.21 0.00 0.00 178.00 180.83 1shr h GLN 125 N 0.95 0.80 -0.63 1.05 7.50 -1.98 -0.83 115.11 121.97 1shr h GLN 125 Ca 0.32 -0.29 -0.06 0.00 0.50 0.00 0.00 58.65 59.11 1shr h GLN 125 Cb 0.07 -0.05 -0.03 0.00 0.05 0.00 0.00 27.48 27.52 1shr h GLN 125 CO -0.09 0.91 0.15 1.98 -1.50 0.00 0.00 178.83 180.27 1shr h MET 126 N 0.63 1.01 -0.34 1.46 4.05 -1.71 -2.60 114.93 117.44 1shr h MET 126 Ca 0.11 -0.24 -0.01 0.00 -0.28 0.00 0.00 59.70 59.28 1shr h MET 126 Cb 0.60 -0.13 -0.02 0.00 -0.80 0.00 0.00 31.60 31.25 1shr h MET 126 CO 0.04 0.91 0.17 0.37 0.23 0.00 0.00 176.91 178.63 1shr h GLN 127 N 0.92 0.49 -0.92 0.39 4.15 -0.77 -1.71 115.11 117.66 1shr h GLN 127 Ca 0.20 -0.07 0.11 0.00 0.77 0.00 0.00 58.65 59.66 1shr h GLN 127 Cb 0.36 -0.09 -0.08 0.00 0.21 0.00 0.00 27.48 27.88 1shr h GLN 127 CO 0.00 0.44 0.55 0.00 -1.93 0.00 0.00 178.83 177.89 1shr h ALA 128 N 1.02 1.35 -0.28 3.38 0.00 -0.95 0.26 119.26 124.04 1shr h ALA 128 Ca 0.12 0.03 -0.10 0.00 0.00 0.00 0.00 54.91 54.96 1shr h ALA 128 Cb 0.11 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1shr h ALA 128 CO -0.02 0.15 -0.22 0.00 0.00 0.00 0.00 179.25 179.17 1shr h ALA 129 N 1.51 0.41 -0.02 0.00 0.00 -1.21 -3.02 119.26 116.92 1shr h ALA 129 Ca 0.45 -0.37 -0.08 0.00 0.00 0.00 0.00 54.91 54.92 1shr h ALA 129 Cb 0.45 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1shr h ALA 129 CO -0.27 0.36 -0.35 1.88 0.00 0.00 0.00 179.25 180.88 1shr h TYR 130 N 0.39 0.05 -0.73 0.00 0.05 -0.35 -2.43 116.97 113.94 1shr h TYR 130 Ca 0.05 -0.01 -0.04 0.00 0.05 0.00 0.00 58.73 58.78 1shr h TYR 130 Cb 0.76 -0.01 -0.03 0.00 1.01 0.00 0.00 36.73 38.46 1shr h TYR 130 CO 0.07 0.39 0.30 1.96 -1.05 0.00 0.00 178.16 179.82 1shr h GLN 131 N 0.04 1.08 -0.60 4.88 1.08 -0.45 0.12 115.11 121.25 1shr h GLN 131 Ca 0.00 -0.19 -0.06 0.00 -1.45 0.00 0.00 58.65 56.96 1shr h GLN 131 Cb 0.63 -0.18 -0.02 0.00 -0.05 0.00 0.00 27.48 27.86 1shr h GLN 131 CO 0.05 0.88 0.14 0.87 -0.95 0.00 0.00 178.83 179.81 1shr h LYS 132 N 1.06 0.97 0.05 1.46 1.57 -1.33 -1.07 116.57 119.30 1shr h LYS 132 Ca 0.25 -0.24 -0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1shr h LYS 132 Cb 0.19 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.38 1shr h LYS 132 CO -0.02 0.89 -0.03 0.28 -0.57 0.00 0.00 179.45 180.01 1shr h VAL 133 N 0.88 1.08 -0.04 0.50 2.07 -1.04 -1.50 116.25 118.21 1shr h VAL 133 Ca 0.19 -0.45 -0.07 0.00 0.82 0.00 0.00 66.70 67.19 1shr h VAL 133 Cb 0.36 1.38 -0.01 0.00 -1.52 0.00 0.00 31.29 31.50 1shr h VAL 133 CO 0.00 0.11 -0.29 -0.37 0.02 0.00 0.00 177.57 177.04 1shr h VAL 134 N -0.27 1.23 -0.47 2.57 -1.51 -0.94 -1.39 116.25 115.47 1shr h VAL 134 Ca -0.01 -1.07 -0.12 0.00 -1.23 0.00 0.00 66.70 64.27 1shr h VAL 134 Cb 0.24 1.53 -0.02 0.00 -2.13 0.00 0.00 31.29 30.91 1shr h VAL 134 CO 0.01 0.31 -0.17 0.00 -1.23 0.00 0.00 177.57 176.49 1shr h ALA 135 N 1.64 0.82 -0.35 5.19 0.00 -1.07 -0.81 119.26 124.68 1shr h ALA 135 Ca 0.01 -0.36 -0.03 0.00 0.00 0.00 0.00 54.91 54.53 1shr h ALA 135 Cb 0.55 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1shr h ALA 135 CO 0.04 0.65 0.11 0.78 0.00 0.00 0.00 179.25 180.83 1shr h GLY 136 N 0.94 0.59 0.89 0.00 0.00 -0.55 -0.84 103.07 104.10 1shr h GLY 136 Ca 0.12 -0.35 -0.01 0.00 0.00 0.00 0.00 47.33 47.08 1shr h GLY 136 CO 0.05 0.33 0.08 -2.08 0.00 0.00 0.00 176.54 174.92 1shr h VAL 137 N 0.42 1.17 -0.95 4.60 2.07 -1.12 -0.92 116.25 121.51 1shr h VAL 137 Ca 0.11 -0.51 0.01 0.00 0.82 0.00 0.00 66.70 67.14 1shr h VAL 137 Cb 0.25 1.12 -0.05 0.00 -1.52 0.00 0.00 31.29 31.09 1shr h VAL 137 CO -0.00 0.16 0.63 0.00 0.02 0.00 0.00 177.57 178.38 1shr h ALA 138 N 0.92 1.21 -0.30 1.67 0.00 -1.08 -0.52 119.26 121.17 1shr h ALA 138 Ca 0.07 -0.06 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 1shr h ALA 138 Cb 0.18 -0.38 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1shr h ALA 138 CO -0.01 0.60 -0.22 -0.97 0.00 0.00 0.00 179.25 178.66 1shr h ASN 139 N 1.29 0.55 -0.32 0.00 -1.24 -0.96 -0.63 115.58 114.28 1shr h ASN 139 Ca 0.35 -0.18 -0.16 0.00 0.71 0.00 0.00 56.30 57.02 1shr h ASN 139 Cb -0.14 -0.15 -0.01 0.00 0.73 0.00 0.00 38.32 38.75 1shr h ASN 139 CO -0.08 0.77 -0.42 0.00 -1.29 0.00 0.00 177.43 176.41 1shr h ALA 140 N 1.28 0.59 -0.02 1.57 0.00 -0.35 -0.41 119.26 121.92 1shr h ALA 140 Ca 0.08 -0.47 -0.19 0.00 0.00 0.00 0.00 54.91 54.33 1shr h ALA 140 Cb 0.65 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1shr h ALA 140 CO 0.05 0.68 -0.83 -0.07 0.00 0.00 0.00 179.25 179.07 1shr h LEU 141 N 0.71 0.33 -0.72 0.00 3.38 -0.96 -3.01 115.31 115.03 1shr h LEU 141 Ca 0.05 -0.25 -0.13 0.00 0.09 0.00 0.00 57.88 57.65 1shr h LEU 141 Cb 1.00 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.65 1shr h LEU 141 CO 0.10 1.02 -0.39 0.00 0.09 0.00 0.00 178.44 179.26 1shr h ALA 142 N 0.96 0.89 -6.74 1.53 0.00 -1.07 -3.41 119.26 111.42 1shr h ALA 142 Ca -0.04 -0.43 -0.54 0.00 0.00 0.00 0.00 54.91 53.90 1shr h ALA 142 Cb 1.44 -0.11 0.01 0.00 0.00 0.00 0.00 17.79 19.13 1shr h ALA 142 CO 0.13 0.63 -0.99 1.58 0.00 0.00 0.00 179.25 180.60 1shr n HIS 143 N -4.04 -1.60 -2.49 0.00 -0.00 -0.17 -4.85 115.22 102.07 1shr n HIS 143 Ca -0.02 0.25 -0.43 0.00 0.46 0.00 0.00 57.72 57.99 1shr n HIS 143 Cb 0.50 -2.94 0.00 0.00 -0.12 0.00 0.00 29.99 27.43 1shr n HIS 143 CO 0.00 0.00 0.00 1.63 0.46 0.00 0.00 176.34 178.43 1shr n LYS 144 N -4.54 3.33 -1.70 1.57 4.01 -1.26 -4.97 118.16 114.60 1shr n LYS 144 Ca -0.13 -3.44 -0.29 0.00 -0.51 0.00 0.00 58.31 53.94 1shr n LYS 144 Cb 0.58 -3.14 0.16 0.00 -0.51 0.00 0.00 35.03 32.12 1shr n LYS 144 CO 0.00 0.00 0.00 1.52 -1.11 0.00 0.00 177.40 177.81 1shr s TYR 145 N 2.00 2.00 -1.19 2.13 1.13 -1.26 -5.20 117.35 116.96 1shr s TYR 145 Ca 0.45 0.59 0.10 0.00 -1.41 0.00 0.00 57.07 56.79 1shr s TYR 145 Cb 0.05 -3.69 0.08 0.00 -1.10 0.00 0.00 41.96 37.30 1shr s TYR 145 CO 0.00 -2.55 0.80 0.72 -2.51 0.00 0.00 175.55 172.01