#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 3.23 0.02 3.52 5.65 -1.26 -4.68 115.29 121.76 1shr s HIS 2 Ca 0.00 -0.42 0.08 0.00 0.25 0.00 0.00 55.06 54.97 1shr s HIS 2 Cb 0.00 -2.60 -0.02 0.00 -1.18 0.00 0.00 32.58 28.78 1shr s HIS 2 CO 0.00 -0.53 -0.23 -0.51 -0.65 0.00 0.00 174.74 172.83 1shr s LEU 3 N 1.77 2.12 0.96 8.88 1.43 -1.26 -5.07 118.68 127.50 1shr s LEU 3 Ca 0.07 -0.49 -0.12 0.00 -1.03 0.00 0.00 54.13 52.56 1shr s LEU 3 Cb -0.18 -1.11 0.17 0.00 0.03 0.00 0.00 46.19 45.10 1shr s LEU 3 CO 0.11 0.22 1.09 0.42 0.23 0.00 0.00 176.35 178.42 1shr s THR 4 N -0.70 2.41 0.52 5.49 -4.23 -1.26 -4.72 115.64 113.15 1shr s THR 4 Ca 0.09 0.13 0.20 0.00 -1.18 0.00 0.00 61.69 60.93 1shr s THR 4 Cb -0.09 -2.50 0.27 0.00 1.34 0.00 0.00 72.50 71.53 1shr s THR 4 CO 0.01 -0.17 2.14 -0.65 -0.54 0.00 0.00 174.62 175.40 1shr h PRO 5 N -1.82 0.00 0.14 3.99 0.11 -2.00 -0.61 132.00 131.82 1shr h PRO 5 Ca -0.52 0.00 -0.29 0.00 0.11 0.00 0.00 66.00 65.30 1shr h PRO 5 Cb 1.30 0.00 0.02 0.00 0.11 0.00 0.00 31.00 32.43 1shr h PRO 5 CO 0.53 0.04 -1.26 0.93 -0.21 0.00 0.00 178.00 178.03 1shr h GLU 6 N 0.00 0.44 -0.55 1.05 5.08 -1.99 -2.52 114.58 116.08 1shr h GLU 6 Ca -0.00 -0.66 -0.10 0.00 -1.00 0.00 0.00 59.36 57.60 1shr h GLU 6 Cb 0.09 0.23 -0.02 0.00 0.50 0.00 0.00 28.75 29.55 1shr h GLU 6 CO 0.01 1.30 -0.04 0.93 -1.00 0.00 0.00 179.01 180.20 1shr h GLU 7 N 0.16 0.98 -0.45 2.33 5.08 -1.73 -1.08 114.58 119.88 1shr h GLU 7 Ca -0.17 -0.32 -0.04 0.00 -1.00 0.00 0.00 59.36 57.83 1shr h GLU 7 Cb 1.96 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 31.10 1shr h GLU 7 CO 0.22 0.99 0.12 0.87 -1.00 0.00 0.00 179.01 180.21 1shr h LYS 8 N 0.89 0.71 -0.66 2.33 1.57 -1.18 0.14 116.57 120.37 1shr h LYS 8 Ca 0.15 -0.17 -0.06 0.00 -1.87 0.00 0.00 60.65 58.71 1shr h LYS 8 Cb 0.58 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 32.77 1shr h LYS 8 CO 0.03 0.71 0.18 1.15 -0.57 0.00 0.00 179.45 180.95 1shr h THR 9 N 0.59 1.25 -0.09 -0.16 2.02 -1.29 -1.56 112.91 113.67 1shr h THR 9 Ca 0.14 -0.89 -0.02 0.00 0.77 0.00 0.00 66.41 66.41 1shr h THR 9 Cb 0.31 0.54 -0.00 0.00 -1.74 0.00 0.00 68.15 67.26 1shr h THR 9 CO 0.00 0.34 -0.03 0.00 0.37 0.00 0.00 175.52 176.20 1shr h ALA 10 N 1.21 0.13 -0.83 6.16 0.00 -0.88 -1.60 119.26 123.45 1shr h ALA 10 Ca 0.21 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1shr h ALA 10 Cb 0.31 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.03 1shr h ALA 10 CO -0.00 -0.12 0.49 0.28 0.00 0.00 0.00 179.25 179.89 1shr h VAL 11 N -0.16 1.24 -0.08 0.00 2.07 -0.63 -1.95 116.25 116.73 1shr h VAL 11 Ca 0.02 -0.54 -0.17 0.00 0.82 0.00 0.00 66.70 66.83 1shr h VAL 11 Cb 0.46 0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.31 1shr h VAL 11 CO 0.01 0.25 -0.68 0.78 0.02 0.00 0.00 177.57 177.95 1shr h ASN 12 N 1.14 0.43 -0.44 0.57 2.35 -1.30 -1.43 115.58 116.91 1shr h ASN 12 Ca 0.30 -0.27 -0.05 0.00 -0.55 0.00 0.00 56.30 55.73 1shr h ASN 12 Cb -0.02 -0.13 -0.02 0.00 0.05 0.00 0.00 38.32 38.20 1shr h ASN 12 CO -0.05 0.99 0.10 0.00 -1.65 0.00 0.00 177.43 176.81 1shr h ALA 13 N 1.01 0.59 -0.25 -0.83 0.00 -1.04 -0.05 119.26 118.68 1shr h ALA 13 Ca -0.02 -0.21 -0.03 0.00 0.00 0.00 0.00 54.91 54.65 1shr h ALA 13 Cb 1.24 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.85 1shr h ALA 13 CO 0.12 0.28 0.03 1.25 0.00 0.00 0.00 179.25 180.93 1shr h LEU 14 N 0.59 0.40 -1.06 0.00 5.85 -1.33 -2.97 115.31 116.79 1shr h LEU 14 Ca 0.14 -0.27 0.04 0.00 0.84 0.00 0.00 57.88 58.63 1shr h LEU 14 Cb 0.34 -0.11 -0.06 0.00 0.37 0.00 0.00 40.66 41.20 1shr h LEU 14 CO 0.00 0.57 0.63 -0.25 -0.34 0.00 0.00 178.44 179.06 1shr h TRP 15 N 0.22 1.17 0.00 1.25 2.91 -1.06 -1.17 115.95 119.27 1shr h TRP 15 Ca 0.07 0.03 0.00 0.00 1.13 0.00 0.00 58.89 60.12 1shr h TRP 15 Cb 0.35 -0.39 0.00 0.00 -0.51 0.00 0.00 29.16 28.60 1shr h TRP 15 CO 0.02 0.66 0.00 0.78 -1.03 0.00 0.00 178.44 178.88 1shr h GLY 16 N 1.20 0.00 -1.89 2.65 0.00 -0.84 -1.17 103.07 103.02 1shr h GLY 16 Ca 0.39 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.72 1shr h GLY 16 CO -0.13 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.69 1shr n LYS 17 N -2.79 2.21 -2.15 4.80 4.76 -0.45 -4.98 118.16 119.57 1shr n LYS 17 Ca -0.02 -1.91 -0.41 0.00 -2.87 0.00 0.00 58.31 53.09 1shr n LYS 17 Cb 0.06 -1.45 -0.02 0.00 -1.84 0.00 0.00 35.03 31.78 1shr n LYS 17 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1shr s VAL 18 N -1.85 2.88 -0.71 -0.18 1.01 -0.44 -4.94 120.40 116.17 1shr s VAL 18 Ca 0.28 0.81 -0.27 0.00 0.00 0.00 0.00 61.98 62.80 1shr s VAL 18 Cb 0.19 -3.52 0.02 0.00 0.00 0.00 0.00 36.38 33.08 1shr s VAL 18 CO 0.29 0.16 1.40 0.21 0.00 0.00 0.00 175.10 177.16 1shr s ASN 19 N -0.14 5.99 0.35 3.32 3.84 -1.26 -4.87 114.94 122.17 1shr s ASN 19 Ca 0.53 -0.26 0.25 0.00 0.21 0.00 0.00 52.86 53.59 1shr s ASN 19 Cb -0.39 -2.55 1.25 0.00 -0.55 0.00 0.00 41.25 39.01 1shr s ASN 19 CO 0.47 -1.93 1.77 -0.37 -2.79 0.00 0.00 177.10 174.24 1shr h VAL 20 N 6.21 0.00 0.00 -5.21 -1.51 -1.96 -1.97 116.25 111.81 1shr h VAL 20 Ca -0.28 -0.11 0.00 0.00 -1.23 0.00 0.00 66.70 65.08 1shr h VAL 20 Cb 1.07 0.76 0.00 0.00 -2.13 0.00 0.00 31.29 30.99 1shr h VAL 20 CO 1.26 0.00 -0.77 0.47 -1.23 0.00 0.00 177.57 177.31 1shr n ASP 21 N -2.39 0.62 0.00 4.19 8.00 -1.26 -4.66 116.55 121.05 1shr n ASP 21 Ca -0.00 -0.23 0.00 0.00 0.71 0.00 0.00 54.79 55.26 1shr n ASP 21 Cb 0.12 0.51 0.00 0.00 -0.02 0.00 0.00 41.12 41.73 1shr n ASP 21 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1shr n ALA 22 N -1.68 2.24 -0.18 2.24 0.00 -0.98 -4.74 120.51 117.41 1shr n ALA 22 Ca 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.47 1shr n ALA 22 Cb 0.39 0.44 0.08 0.00 0.00 0.00 0.00 19.45 20.36 1shr n ALA 22 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1shr h VAL 23 N 0.00 0.58 -0.65 0.00 2.07 -1.64 0.15 116.25 116.76 1shr h VAL 23 Ca 0.00 -0.05 0.01 0.00 0.82 0.00 0.00 66.70 67.49 1shr h VAL 23 Cb 0.88 0.43 -0.04 0.00 -1.52 0.00 0.00 31.29 31.05 1shr h VAL 23 CO 0.00 0.02 0.42 1.23 0.02 0.00 0.00 177.57 179.27 1shr h GLY 24 N 0.13 0.92 1.56 2.17 0.00 -1.81 -1.27 103.07 104.77 1shr h GLY 24 Ca 0.28 -0.33 -0.09 0.00 0.00 0.00 0.00 47.33 47.19 1shr h GLY 24 CO -0.45 0.31 -0.19 -1.33 0.00 0.00 0.00 176.54 174.88 1shr h GLY 25 N 0.86 0.57 1.16 4.60 0.00 -1.52 -1.56 103.07 107.17 1shr h GLY 25 Ca 0.25 -0.44 -0.13 0.00 0.00 0.00 0.00 47.33 47.01 1shr h GLY 25 CO -0.07 0.40 -0.23 -2.09 0.00 0.00 0.00 176.54 174.55 1shr h GLU 26 N 0.47 0.96 -0.17 4.80 4.81 -0.48 0.45 114.58 125.42 1shr h GLU 26 Ca 0.08 -0.41 -0.04 0.00 -0.13 0.00 0.00 59.36 58.86 1shr h GLU 26 Cb 0.60 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.95 1shr h GLU 26 CO 0.04 1.08 -0.03 0.00 -0.73 0.00 0.00 179.01 179.37 1shr h ALA 27 N 0.90 0.24 -0.52 2.92 0.00 -1.01 -0.37 119.26 121.42 1shr h ALA 27 Ca 0.10 -0.23 -0.04 0.00 0.00 0.00 0.00 54.91 54.74 1shr h ALA 27 Cb 0.80 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.51 1shr h ALA 27 CO 0.07 -0.01 0.15 1.25 0.00 0.00 0.00 179.25 180.71 1shr h LEU 28 N 0.05 0.77 -0.16 0.00 5.85 -1.28 -0.57 115.31 119.97 1shr h LEU 28 Ca 0.05 -0.22 0.01 0.00 0.84 0.00 0.00 57.88 58.56 1shr h LEU 28 Cb 0.46 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 41.27 1shr h LEU 28 CO 0.02 0.78 0.07 1.23 -0.34 0.00 0.00 178.44 180.20 1shr h GLY 29 N 0.72 0.20 1.24 3.75 0.00 -0.83 -1.31 103.07 106.85 1shr h GLY 29 Ca 0.17 -0.05 -0.02 0.00 0.00 0.00 0.00 47.33 47.43 1shr h GLY 29 CO -0.00 0.04 0.34 3.21 0.00 0.00 0.00 176.54 180.13 1shr h ARG 30 N 0.15 0.98 -0.21 4.80 3.08 -0.87 -1.10 114.38 121.21 1shr h ARG 30 Ca 0.07 -0.13 0.02 0.00 0.07 0.00 0.00 59.98 60.01 1shr h ARG 30 Cb 0.03 -0.19 -0.02 0.00 0.08 0.00 0.00 29.97 29.87 1shr h ARG 30 CO -0.06 0.75 0.09 1.25 -1.07 0.00 0.00 179.97 180.93 1shr h LEU 31 N 0.98 0.12 -1.53 3.04 5.85 -0.61 0.31 115.31 123.47 1shr h LEU 31 Ca 0.24 0.02 -0.04 0.00 0.84 0.00 0.00 57.88 58.94 1shr h LEU 31 Cb 0.09 -0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 1shr h LEU 31 CO -0.03 0.10 -0.13 -0.07 -0.34 0.00 0.00 178.44 177.96 1shr h LEU 32 N 0.20 0.13 0.11 2.25 3.38 -0.71 -0.05 115.31 120.62 1shr h LEU 32 Ca 0.09 -0.02 -0.25 0.00 0.09 0.00 0.00 57.88 57.79 1shr h LEU 32 Cb 0.04 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 40.76 1shr h LEU 32 CO -0.08 0.28 -1.24 0.58 0.09 0.00 0.00 178.44 178.07 1shr h VAL 33 N 0.13 1.14 -0.09 1.22 2.07 -0.74 -3.28 116.25 116.70 1shr h VAL 33 Ca 0.03 -2.41 -0.20 0.00 0.82 0.00 0.00 66.70 64.93 1shr h VAL 33 Cb 0.32 2.81 0.00 0.00 -1.52 0.00 0.00 31.29 32.90 1shr h VAL 33 CO 0.02 0.68 -0.77 0.58 0.02 0.00 0.00 177.57 178.10 1shr h VAL 34 N -0.38 1.35 -2.60 2.57 2.07 -0.37 -3.36 116.25 115.54 1shr h VAL 34 Ca -0.26 -2.12 -0.61 0.00 0.82 0.00 0.00 66.70 64.53 1shr h VAL 34 Cb 1.69 2.10 -0.41 0.00 -1.52 0.00 0.00 31.29 33.15 1shr h VAL 34 CO 0.06 0.65 -0.66 -1.22 0.02 0.00 0.00 177.57 176.42 1shr n TYR 35 N -3.86 2.74 -0.34 1.57 4.01 -0.04 -4.99 117.16 116.26 1shr n TYR 35 Ca -0.06 -4.10 0.32 0.00 -0.16 0.00 0.00 57.90 53.90 1shr n TYR 35 Cb 0.73 -0.50 0.59 0.00 -0.31 0.00 0.00 39.34 39.85 1shr n TYR 35 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 1shr h PRO 36 N 4.84 0.04 0.00 -0.72 0.11 -1.72 -0.97 132.00 133.59 1shr h PRO 36 Ca 0.17 -0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.27 1shr h PRO 36 Cb 0.74 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 31.84 1shr h PRO 36 CO 0.71 0.03 -0.06 0.11 -0.21 0.00 0.00 178.00 178.58 1shr h TRP 37 N 0.04 0.00 0.00 0.65 0.09 -1.92 -1.76 115.95 113.05 1shr h TRP 37 Ca 0.84 0.00 -0.00 0.00 0.09 0.00 0.00 58.89 59.82 1shr h TRP 37 Cb 2.25 0.00 -0.00 0.00 0.08 0.00 0.00 29.16 31.49 1shr h TRP 37 CO -0.01 0.06 -0.01 1.79 0.09 0.00 0.00 178.44 180.36 1shr h THR 38 N 0.00 0.12 0.00 0.12 1.35 -1.49 -1.91 112.91 111.10 1shr h THR 38 Ca -0.00 -0.10 -0.01 0.00 -0.55 0.00 0.00 66.41 65.75 1shr h THR 38 Cb 0.17 1.09 -0.00 0.00 -1.73 0.00 0.00 68.15 67.68 1shr h THR 38 CO 0.01 0.01 -0.05 1.56 -0.25 0.00 0.00 175.52 176.80 1shr h GLN 39 N 0.00 0.00 -0.57 4.72 4.20 -1.52 -2.48 115.11 119.47 1shr h GLN 39 Ca -0.00 0.00 0.10 0.00 0.06 0.00 0.00 58.65 58.81 1shr h GLN 39 Cb 0.09 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 27.83 1shr h GLN 39 CO 0.00 0.05 0.39 -0.09 -0.67 0.00 0.00 178.83 178.51 1shr h ARG 40 N 0.00 0.33 0.00 1.46 2.43 -1.54 0.71 114.38 117.76 1shr h ARG 40 Ca -0.00 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.15 1shr h ARG 40 Cb 0.10 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.57 1shr h ARG 40 CO 0.01 0.22 0.00 1.19 -1.51 0.00 0.00 179.97 179.87 1shr n PHE 41 N -4.46 0.87 -1.85 2.20 3.72 -0.93 -3.67 117.46 113.34 1shr n PHE 41 Ca 0.09 0.29 -0.07 0.00 -0.05 0.00 0.00 57.45 57.72 1shr n PHE 41 Cb 0.40 -0.97 0.12 0.00 -0.94 0.00 0.00 39.48 38.09 1shr n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1shr n PHE 42 N -2.25 1.17 0.28 1.38 3.72 0.22 -4.82 117.46 117.17 1shr n PHE 42 Ca 0.04 -1.78 0.17 0.00 -0.05 0.00 0.00 57.45 55.84 1shr n PHE 42 Cb 0.34 -0.28 0.86 0.00 -0.94 0.00 0.00 39.48 39.46 1shr n PHE 42 CO 0.00 0.00 0.00 1.05 -0.05 0.00 0.00 176.76 177.76 1shr h GLU 43 N 1.54 0.00 0.00 -1.08 4.11 -1.59 -0.66 114.58 116.90 1shr h GLU 43 Ca 0.14 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.57 1shr h GLU 43 Cb 1.27 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.52 1shr h GLU 43 CO 0.32 0.00 0.00 -1.13 0.07 0.00 0.00 179.01 178.27 1shr n SER 44 N -2.72 0.00 -0.01 3.06 3.41 -1.26 -2.62 113.62 113.47 1shr n SER 44 Ca -0.01 0.25 0.15 0.00 -0.26 0.00 0.00 58.87 58.99 1shr n SER 44 Cb 0.11 -0.41 0.70 0.00 -0.26 0.00 0.00 64.21 64.35 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 -1.41 0.00 -2.40 7.33 3.01 -0.25 -5.02 117.46 118.73 1shr n PHE 45 Ca 0.09 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.55 1shr n PHE 45 Cb 0.26 -0.32 0.00 0.00 -0.01 0.00 0.00 39.48 39.41 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 1.34 0.46 3.69 1.37 0.00 -1.08 -4.88 105.19 106.09 1shr n GLY 46 Ca 0.13 -1.01 -0.42 0.00 0.00 0.00 0.00 46.02 44.71 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 6.64 0.00 1.61 2.15 -1.26 -4.84 116.67 116.97 1shr s ASP 47 Ca 0.00 2.42 0.07 0.00 0.43 0.00 0.00 52.55 55.47 1shr s ASP 47 Cb 0.00 -2.56 0.12 0.00 -0.30 0.00 0.00 42.92 40.17 1shr s ASP 47 CO 0.00 -0.87 0.99 0.18 -0.17 0.00 0.00 175.17 175.30 1shr n LEU 48 N 5.66 0.21 0.00 -1.34 4.77 -1.26 -4.50 117.00 120.55 1shr n LEU 48 Ca 0.16 -1.32 0.07 0.00 -0.03 0.00 0.00 56.01 54.88 1shr n LEU 48 Cb 0.41 0.00 0.32 0.00 -2.33 0.00 0.00 43.42 41.82 1shr n LEU 48 CO 0.62 0.47 0.70 -1.54 -1.33 0.00 0.00 177.39 176.31 1shr n SER 49 N 0.13 0.00 -3.63 -1.43 3.41 -1.26 -4.73 113.62 106.11 1shr n SER 49 Ca 0.00 0.31 -0.10 0.00 -0.26 0.00 0.00 58.87 58.81 1shr n SER 49 Cb 0.80 -0.40 -0.04 0.00 -0.26 0.00 0.00 64.21 64.30 1shr n SER 49 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1shr s SER 50 N -2.80 -0.24 0.18 4.04 1.04 -1.26 -5.03 113.70 109.63 1shr s SER 50 Ca 0.10 -0.31 -0.15 0.00 0.48 0.00 0.00 55.95 56.07 1shr s SER 50 Cb 0.09 0.48 0.15 0.00 0.10 0.00 0.00 66.02 66.84 1shr s SER 50 CO 0.23 -0.86 1.66 -0.65 0.98 0.00 0.00 173.24 174.61 1shr h PRO 51 N 2.35 0.03 -0.51 4.02 0.11 -1.97 -0.44 132.00 135.61 1shr h PRO 51 Ca -0.34 -0.00 -0.09 0.00 0.11 0.00 0.00 66.00 65.67 1shr h PRO 51 Cb 1.26 -0.01 -0.02 0.00 0.11 0.00 0.00 31.00 32.34 1shr h PRO 51 CO 0.47 0.02 -0.06 -0.44 -0.21 0.00 0.00 178.00 177.78 1shr h ASP 52 N 0.04 0.88 -0.69 -2.05 3.45 -1.98 -1.14 116.42 114.93 1shr h ASP 52 Ca 0.23 -0.26 -0.03 0.00 0.43 0.00 0.00 57.03 57.41 1shr h ASP 52 Cb 0.35 -0.24 -0.03 0.00 -0.56 0.00 0.00 39.33 38.86 1shr h ASP 52 CO -0.46 0.98 0.32 0.00 -1.57 0.00 0.00 179.24 178.51 1shr h ALA 53 N 1.11 0.89 0.21 3.45 0.00 -1.73 -1.16 119.26 122.03 1shr h ALA 53 Ca 0.14 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1shr h ALA 53 Cb 0.57 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 18.09 1shr h ALA 53 CO 0.03 0.47 -0.10 0.28 0.00 0.00 0.00 179.25 179.93 1shr h VAL 54 N 0.97 0.86 0.00 0.00 2.07 -0.88 -2.58 116.25 116.69 1shr h VAL 54 Ca 0.24 -0.72 -0.03 0.00 0.82 0.00 0.00 66.70 67.01 1shr h VAL 54 Cb 0.14 1.26 -0.00 0.00 -1.52 0.00 0.00 31.29 31.17 1shr h VAL 54 CO -0.03 0.15 -0.13 0.24 0.02 0.00 0.00 177.57 177.83 1shr h MET 55 N -0.67 0.00 -0.02 1.57 2.86 -1.18 -2.17 114.93 115.32 1shr h MET 55 Ca -0.03 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.61 1shr h MET 55 Cb 0.47 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.13 1shr h MET 55 CO 0.05 0.13 -0.14 0.41 1.06 0.00 0.00 176.91 178.42 1shr n GLY 56 N -0.95 0.13 3.62 8.32 0.00 -0.45 -4.89 105.19 110.98 1shr n GLY 56 Ca -0.02 -0.53 -0.43 0.00 0.00 0.00 0.00 46.02 45.04 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 -2.19 6.42 0.53 1.61 3.84 -0.82 -4.90 114.94 119.44 1shr s ASN 57 Ca 0.29 1.33 0.25 0.00 0.21 0.00 0.00 52.86 54.94 1shr s ASN 57 Cb 0.20 -2.54 1.39 0.00 -0.55 0.00 0.00 41.25 39.75 1shr s ASN 57 CO 0.41 -1.27 1.99 -0.65 -2.79 0.00 0.00 177.10 174.79 1shr h PRO 58 N 10.44 0.02 -0.06 0.43 0.11 -1.90 -0.42 132.00 140.62 1shr h PRO 58 Ca -0.30 -0.00 -0.13 0.00 0.11 0.00 0.00 66.00 65.68 1shr h PRO 58 Cb 1.13 -0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.22 1shr h PRO 58 CO 1.03 0.01 -0.55 0.87 -0.21 0.00 0.00 178.00 179.15 1shr h LYS 59 N 0.02 0.17 -0.22 1.05 1.57 -1.91 -1.47 116.57 115.77 1shr h LYS 59 Ca 0.26 -0.11 -0.07 0.00 -1.87 0.00 0.00 60.65 58.86 1shr h LYS 59 Cb 1.04 0.01 -0.00 0.00 0.08 0.00 0.00 32.23 33.35 1shr h LYS 59 CO -0.01 0.67 -0.15 0.28 -0.57 0.00 0.00 179.45 179.67 1shr h VAL 60 N 0.13 1.31 -0.40 0.50 2.07 -1.39 -0.74 116.25 117.73 1shr h VAL 60 Ca -0.00 -1.27 -0.01 0.00 0.82 0.00 0.00 66.70 66.24 1shr h VAL 60 Cb 1.01 1.66 -0.02 0.00 -1.52 0.00 0.00 31.29 32.42 1shr h VAL 60 CO 0.08 0.39 0.21 0.50 0.02 0.00 0.00 177.57 178.78 1shr h LYS 61 N 0.19 0.57 -0.35 1.57 3.64 -1.36 0.06 116.57 120.88 1shr h LYS 61 Ca 0.04 -0.07 -0.02 0.00 -1.27 0.00 0.00 60.65 59.34 1shr h LYS 61 Cb 0.67 -0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 32.37 1shr h LYS 61 CO 0.04 0.47 0.16 0.00 -2.27 0.00 0.00 179.45 177.85 1shr h ALA 62 N 1.07 0.46 -0.35 5.00 0.00 -1.23 -2.64 119.26 121.56 1shr h ALA 62 Ca 0.14 -0.11 -0.08 0.00 0.00 0.00 0.00 54.91 54.86 1shr h ALA 62 Cb 0.07 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 1shr h ALA 62 CO -0.02 0.03 -0.10 1.25 0.00 0.00 0.00 179.25 180.41 1shr h HIS 63 N 0.43 0.65 -0.62 0.00 -0.00 -0.95 -2.57 115.15 112.09 1shr h HIS 63 Ca 0.12 -0.10 0.04 0.00 -0.00 0.00 0.00 60.37 60.43 1shr h HIS 63 Cb 0.15 -0.17 -0.04 0.00 -0.00 0.00 0.00 27.41 27.35 1shr h HIS 63 CO -0.01 0.69 0.41 0.78 -0.00 0.00 0.00 177.93 179.80 1shr h GLY 64 N 0.95 0.80 1.22 5.26 0.00 -0.64 -0.63 103.07 110.03 1shr h GLY 64 Ca 0.10 -0.27 -0.04 0.00 0.00 0.00 0.00 47.33 47.12 1shr h GLY 64 CO 0.03 0.22 0.26 0.50 0.00 0.00 0.00 176.54 177.55 1shr h LYS 65 N 0.68 1.00 -0.49 4.80 1.57 -1.14 -0.63 116.57 122.35 1shr h LYS 65 Ca 0.26 -0.17 -0.03 0.00 -1.87 0.00 0.00 60.65 58.83 1shr h LYS 65 Cb 0.15 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.28 1shr h LYS 65 CO -0.07 0.82 0.19 0.87 -0.57 0.00 0.00 179.45 180.69 1shr h LYS 66 N 0.98 0.73 -0.58 3.15 1.57 -1.12 -0.31 116.57 120.99 1shr h LYS 66 Ca 0.23 -0.13 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 1shr h LYS 66 Cb 0.21 -0.12 -0.03 0.00 0.08 0.00 0.00 32.23 32.37 1shr h LYS 66 CO -0.02 0.66 0.31 0.28 -0.57 0.00 0.00 179.45 180.11 1shr h VAL 67 N 0.65 1.20 -0.64 0.50 2.07 -0.96 -2.33 116.25 116.73 1shr h VAL 67 Ca 0.16 -0.51 -0.01 0.00 0.82 0.00 0.00 66.70 67.16 1shr h VAL 67 Cb 0.20 0.47 -0.03 0.00 -1.52 0.00 0.00 31.29 30.41 1shr h VAL 67 CO -0.01 0.21 0.37 0.25 0.02 0.00 0.00 177.57 178.41 1shr h LEU 68 N 0.79 0.79 -1.35 2.57 5.85 -0.80 -2.11 115.31 121.04 1shr h LEU 68 Ca 0.20 -0.08 0.05 0.00 0.84 0.00 0.00 57.88 58.90 1shr h LEU 68 Cb 0.07 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 40.85 1shr h LEU 68 CO -0.03 0.64 0.48 1.23 -0.34 0.00 0.00 178.44 180.42 1shr h GLY 69 N 0.87 0.99 1.12 3.75 0.00 -0.68 -0.45 103.07 108.67 1shr h GLY 69 Ca 0.23 -0.32 -0.12 0.00 0.00 0.00 0.00 47.33 47.12 1shr h GLY 69 CO -0.04 0.25 -0.14 0.00 0.00 0.00 0.00 176.54 176.61 1shr h ALA 70 N 1.59 0.75 -0.46 3.60 0.00 -0.87 -1.98 119.26 121.89 1shr h ALA 70 Ca 0.31 -0.37 -0.07 0.00 0.00 0.00 0.00 54.91 54.78 1shr h ALA 70 Cb 0.19 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 1shr h ALA 70 CO -0.10 0.67 -0.02 0.74 0.00 0.00 0.00 179.25 180.55 1shr h PHE 71 N 0.90 0.82 -0.55 0.00 0.04 -0.72 -1.21 116.94 116.22 1shr h PHE 71 Ca 0.13 -0.12 -0.01 0.00 2.80 0.00 0.00 57.97 60.77 1shr h PHE 71 Cb 0.72 -0.22 -0.03 0.00 2.20 0.00 0.00 35.95 38.62 1shr h PHE 71 CO 0.05 0.77 0.31 0.77 -0.60 0.00 0.00 178.31 179.61 1shr h SER 72 N 0.72 0.68 0.05 2.17 0.02 -0.82 0.18 113.55 116.55 1shr h SER 72 Ca 0.14 -0.09 -0.06 0.00 -0.84 0.00 0.00 61.79 60.95 1shr h SER 72 Cb 0.46 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.82 1shr h SER 72 CO 0.02 0.57 -0.16 0.44 -1.14 0.00 0.00 176.83 176.56 1shr h ASP 73 N 0.74 0.22 -0.20 3.07 3.45 -1.01 -1.50 116.42 121.19 1shr h ASP 73 Ca 0.19 -0.05 -0.06 0.00 0.43 0.00 0.00 57.03 57.54 1shr h ASP 73 Cb 0.04 -0.06 -0.00 0.00 -0.56 0.00 0.00 39.33 38.75 1shr h ASP 73 CO -0.03 0.40 -0.13 1.23 -1.57 0.00 0.00 179.24 179.15 1shr h GLY 74 N 0.79 0.47 2.00 2.75 0.00 -0.42 -2.97 103.07 105.69 1shr h GLY 74 Ca 0.04 -0.44 -0.03 0.00 0.00 0.00 0.00 47.33 46.90 1shr h GLY 74 CO 0.03 0.40 -0.14 1.41 0.00 0.00 0.00 176.54 178.24 1shr h LEU 75 N 0.11 0.00 -0.73 3.11 3.38 -0.65 -2.45 115.31 118.08 1shr h LEU 75 Ca 0.04 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.93 1shr h LEU 75 Cb 0.64 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.37 1shr h LEU 75 CO 0.04 0.14 -0.38 0.00 0.09 0.00 0.00 178.44 178.32 1shr h ALA 76 N 1.86 0.91 -1.87 1.53 0.00 -1.13 -3.36 119.26 117.21 1shr h ALA 76 Ca -0.00 -0.35 -0.52 0.00 0.00 0.00 0.00 54.91 54.04 1shr h ALA 76 Cb 0.36 -0.06 -0.38 0.00 0.00 0.00 0.00 17.79 17.71 1shr h ALA 76 CO 0.02 0.48 -1.09 0.72 0.00 0.00 0.00 179.25 179.38 1shr n HIS 77 N -3.43 -0.43 0.25 0.00 8.25 -0.95 -4.97 115.22 113.95 1shr n HIS 77 Ca 0.00 -3.51 0.16 0.00 -0.26 0.00 0.00 57.72 54.12 1shr n HIS 77 Cb 0.55 -0.24 0.87 0.00 1.12 0.00 0.00 29.99 32.29 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 3.74 0.00 -0.12 2.41 3.38 -1.65 -2.11 115.31 120.96 1shr h LEU 78 Ca 0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1shr h LEU 78 Cb 0.91 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.66 1shr h LEU 78 CO 0.46 0.00 -0.35 0.47 0.09 0.00 0.00 178.44 179.10 1shr n ASP 79 N -2.64 0.55 -3.02 -0.43 10.43 -1.26 -1.59 116.55 118.58 1shr n ASP 79 Ca -0.02 -0.33 -0.15 0.00 2.57 0.00 0.00 54.79 56.86 1shr n ASP 79 Cb 0.07 0.11 -0.01 0.00 1.84 0.00 0.00 41.12 43.12 1shr n ASP 79 CO 0.00 0.00 0.00 -3.20 -1.07 0.00 0.00 177.20 172.93 1shr n ASN 80 N -1.27 0.98 0.14 -2.24 2.85 -0.79 -4.88 115.26 110.04 1shr n ASN 80 Ca 0.08 -2.92 -0.00 0.00 -0.11 0.00 0.00 54.58 51.62 1shr n ASN 80 Cb 0.33 -0.57 0.25 0.00 1.24 0.00 0.00 39.78 41.04 1shr n ASN 80 CO 0.00 0.00 0.00 -0.07 -2.11 0.00 0.00 177.26 175.08 1shr h LEU 81 N 3.00 0.09 -0.08 1.20 3.38 -1.75 -2.39 115.31 118.76 1shr h LEU 81 Ca 0.04 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1shr h LEU 81 Cb 1.04 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.75 1shr h LEU 81 CO 0.50 0.54 0.05 0.50 0.09 0.00 0.00 178.44 180.11 1shr h LYS 82 N 0.07 0.09 -0.22 1.13 3.64 -1.90 -0.65 116.57 118.74 1shr h LYS 82 Ca 0.00 -0.01 -0.19 0.00 -1.27 0.00 0.00 60.65 59.19 1shr h LYS 82 Cb 0.84 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.64 1shr h LYS 82 CO 0.06 0.06 -0.61 0.78 -2.27 0.00 0.00 179.45 177.48 1shr h GLY 83 N 0.10 0.81 1.01 5.01 0.00 -1.95 -1.81 103.07 106.23 1shr h GLY 83 Ca 0.03 -0.99 0.01 0.00 0.00 0.00 0.00 47.33 46.37 1shr h GLY 83 CO -0.02 0.89 0.54 -0.84 0.00 0.00 0.00 176.54 177.11 1shr h THR 84 N 0.55 1.21 -0.63 4.70 2.02 -1.24 -2.72 112.91 116.80 1shr h THR 84 Ca -0.00 -0.40 0.00 0.00 0.77 0.00 0.00 66.41 66.77 1shr h THR 84 Cb 1.20 0.02 0.00 0.00 -1.74 0.00 0.00 68.15 67.63 1shr h THR 84 CO 0.12 0.21 0.00 0.49 0.37 0.00 0.00 175.52 176.71 1shr n PHE 85 N -4.50 1.02 0.01 3.16 3.72 -0.27 -4.61 117.46 115.99 1shr n PHE 85 Ca 0.08 -0.46 -0.11 0.00 -0.05 0.00 0.00 57.45 56.91 1shr n PHE 85 Cb 0.02 -0.07 -0.05 0.00 -0.94 0.00 0.00 39.48 38.44 1shr n PHE 85 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 1shr h SER 86 N 3.74 -1.07 -0.48 4.37 0.87 -0.99 0.32 113.55 120.31 1shr h SER 86 Ca 0.00 0.15 -0.09 0.00 -1.23 0.00 0.00 61.79 60.62 1shr h SER 86 Cb 1.01 0.45 -0.02 0.00 -0.44 0.00 0.00 62.40 63.40 1shr h SER 86 CO 0.07 -0.38 -0.02 1.56 -0.53 0.00 0.00 176.83 177.53 1shr h GLN 87 N -0.43 0.91 -0.29 2.24 7.50 -1.81 -2.36 115.11 120.87 1shr h GLN 87 Ca 0.09 -0.28 -0.07 0.00 0.50 0.00 0.00 58.65 58.89 1shr h GLN 87 Cb 0.57 -0.09 -0.02 0.00 0.05 0.00 0.00 27.48 27.99 1shr h GLN 87 CO -0.35 0.92 -0.14 -0.07 -1.50 0.00 0.00 178.83 177.69 1shr h LEU 88 N 0.84 0.48 -0.53 1.46 3.38 -1.73 -1.96 115.31 117.25 1shr h LEU 88 Ca 0.15 -0.13 -0.09 0.00 0.09 0.00 0.00 57.88 57.91 1shr h LEU 88 Cb 0.52 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.13 1shr h LEU 88 CO 0.03 0.65 -0.01 -1.28 0.09 0.00 0.00 178.44 177.92 1shr h SER 89 N 0.46 0.93 -0.39 -0.43 0.87 -0.09 -1.35 113.55 113.54 1shr h SER 89 Ca 0.08 -0.31 0.01 0.00 -1.23 0.00 0.00 61.79 60.34 1shr h SER 89 Cb 0.51 -0.25 -0.02 0.00 -0.44 0.00 0.00 62.40 62.20 1shr h SER 89 CO 0.03 1.01 0.24 -0.08 -0.53 0.00 0.00 176.83 177.51 1shr h GLU 90 N 0.81 0.48 0.07 2.24 4.81 -1.06 0.31 114.58 122.25 1shr h GLU 90 Ca 0.15 -0.03 -0.00 0.00 -0.13 0.00 0.00 59.36 59.35 1shr h GLU 90 Cb 0.55 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 29.82 1shr h GLU 90 CO 0.03 0.32 -0.03 1.25 -0.73 0.00 0.00 179.01 179.84 1shr h LEU 91 N 0.50 -0.08 -0.49 1.64 5.85 -1.13 -1.69 115.31 119.89 1shr h LEU 91 Ca 0.15 -0.05 -0.16 0.00 0.84 0.00 0.00 57.88 58.65 1shr h LEU 91 Cb -0.03 0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.02 1shr h LEU 91 CO -0.05 -0.00 -0.56 0.45 -0.34 0.00 0.00 178.44 177.94 1shr h HIS 92 N -0.16 0.73 0.00 1.25 3.86 -1.15 0.03 115.15 119.72 1shr h HIS 92 Ca -0.01 -0.26 -0.04 0.00 -1.16 0.00 0.00 60.37 58.90 1shr h HIS 92 Cb 0.13 -0.14 -0.01 0.00 1.06 0.00 0.00 27.41 28.46 1shr h HIS 92 CO -0.05 1.00 -0.55 0.00 0.86 0.00 0.00 177.93 179.18 1shr h ASP 94 N -1.00 0.12 0.02 0.00 3.45 -1.47 -2.89 116.42 114.64 1shr h ASP 94 Ca -0.06 -0.11 -0.38 0.00 0.43 0.00 0.00 57.03 56.91 1shr h ASP 94 Cb 0.59 -0.04 -0.05 0.00 -0.56 0.00 0.00 39.33 39.27 1shr h ASP 94 CO -0.04 0.99 -2.16 1.17 -1.57 0.00 0.00 179.24 177.63 1shr n LYS 95 N -3.52 0.62 0.02 3.56 0.00 -1.02 -4.61 118.16 113.21 1shr n LYS 95 Ca -0.02 0.31 0.11 0.00 0.00 0.00 0.00 58.31 58.71 1shr n LYS 95 Cb 0.87 -1.59 -0.04 0.00 0.00 0.00 0.00 35.03 34.27 1shr n LYS 95 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 1shr n LEU 96 N -3.94 0.58 -3.15 3.14 4.77 -0.02 -4.99 117.00 113.40 1shr n LEU 96 Ca -0.44 -0.11 -0.23 0.00 -0.03 0.00 0.00 56.01 55.20 1shr n LEU 96 Cb 0.89 -0.06 0.04 0.00 -2.33 0.00 0.00 43.42 41.96 1shr n LEU 96 CO 0.18 0.08 0.03 1.41 -1.33 0.00 0.00 177.39 177.76 1shr n HIS 97 N -1.92 -2.09 -2.38 -1.77 8.25 -0.78 -4.93 115.22 109.60 1shr n HIS 97 Ca 0.01 0.59 -0.42 0.00 -0.26 0.00 0.00 57.72 57.64 1shr n HIS 97 Cb 0.44 -4.44 -0.03 0.00 1.12 0.00 0.00 29.99 27.08 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 -3.18 4.11 0.29 1.59 1.01 0.27 -4.98 120.40 119.51 1shr s VAL 98 Ca 0.36 1.42 -0.29 0.00 0.00 0.00 0.00 61.98 63.47 1shr s VAL 98 Cb -0.16 -3.92 -0.10 0.00 0.00 0.00 0.00 36.38 32.20 1shr s VAL 98 CO 0.44 -0.04 1.40 -0.62 0.00 0.00 0.00 175.10 176.29 1shr s ASP 99 N 1.76 6.66 0.42 3.32 2.15 -1.26 -4.72 116.67 125.00 1shr s ASP 99 Ca 0.58 2.72 0.19 0.00 0.43 0.00 0.00 52.55 56.47 1shr s ASP 99 Cb -0.26 -2.64 1.13 0.00 -0.30 0.00 0.00 42.92 40.85 1shr s ASP 99 CO 0.22 -0.66 1.83 -0.65 -0.17 0.00 0.00 175.17 175.73 1shr h PRO 100 N 4.24 0.36 -0.48 4.34 0.11 -1.98 -1.76 132.00 136.82 1shr h PRO 100 Ca -0.48 -0.02 0.08 0.00 0.11 0.00 0.00 66.00 65.69 1shr h PRO 100 Cb 1.22 -0.08 -0.03 0.00 0.11 0.00 0.00 31.00 32.22 1shr h PRO 100 CO 0.72 0.24 0.33 1.49 -0.21 0.00 0.00 178.00 180.56 1shr h GLU 101 N 0.37 0.31 0.00 1.05 4.57 -1.99 -0.51 114.58 118.38 1shr h GLU 101 Ca 0.51 -0.02 -0.08 0.00 -1.18 0.00 0.00 59.36 58.59 1shr h GLU 101 Cb 1.35 -0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 29.86 1shr h GLU 101 CO -0.20 0.21 -0.38 -0.91 -1.18 0.00 0.00 179.01 176.54 1shr h ASN 102 N 0.32 0.00 -0.64 1.04 2.35 -1.69 -2.03 115.58 114.93 1shr h ASN 102 Ca 0.22 0.00 -0.08 0.00 -0.55 0.00 0.00 56.30 55.89 1shr h ASN 102 Cb 0.45 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.79 1shr h ASN 102 CO -0.05 0.38 0.09 -0.26 -1.65 0.00 0.00 177.43 175.95 1shr h PHE 103 N 0.00 1.13 -0.65 1.19 0.04 -1.22 -1.51 116.94 115.92 1shr h PHE 103 Ca -0.00 -0.16 -0.09 0.00 2.80 0.00 0.00 57.97 60.52 1shr h PHE 103 Cb 0.71 -0.31 -0.02 0.00 2.20 0.00 0.00 35.95 38.53 1shr h PHE 103 CO 0.00 0.96 0.07 -0.09 -0.60 0.00 0.00 178.31 178.65 1shr h ARG 104 N 0.97 1.11 -0.38 1.51 2.43 -1.38 -1.96 114.38 116.68 1shr h ARG 104 Ca 0.19 -0.32 -0.02 0.00 -0.81 0.00 0.00 59.98 59.02 1shr h ARG 104 Cb 0.45 -0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 29.86 1shr h ARG 104 CO 0.01 1.04 0.16 -0.07 -1.51 0.00 0.00 179.97 179.60 1shr h LEU 105 N 1.03 0.51 -1.13 3.80 3.38 -1.04 -0.87 115.31 120.98 1shr h LEU 105 Ca 0.19 -0.15 -0.05 0.00 0.09 0.00 0.00 57.88 57.96 1shr h LEU 105 Cb 0.49 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.09 1shr h LEU 105 CO 0.02 0.52 0.06 0.25 0.09 0.00 0.00 178.44 179.38 1shr h LEU 106 N 0.46 0.62 -0.52 1.67 5.85 -1.18 0.43 115.31 122.64 1shr h LEU 106 Ca 0.13 -0.11 -0.01 0.00 0.84 0.00 0.00 57.88 58.72 1shr h LEU 106 Cb 0.17 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 41.01 1shr h LEU 106 CO -0.01 0.66 0.27 1.23 -0.34 0.00 0.00 178.44 180.25 1shr h GLY 107 N 0.89 0.78 1.52 3.75 0.00 -0.90 -0.45 103.07 108.66 1shr h GLY 107 Ca 0.14 -0.36 -0.12 0.00 0.00 0.00 0.00 47.33 46.99 1shr h GLY 107 CO 0.01 0.34 -0.36 3.43 0.00 0.00 0.00 176.54 179.96 1shr h ASN 108 N 0.69 0.56 -0.56 0.19 -0.26 -0.61 -2.06 115.58 113.53 1shr h ASN 108 Ca 0.18 -0.23 -0.08 0.00 -0.56 0.00 0.00 56.30 55.61 1shr h ASN 108 Cb 0.07 -0.15 -0.02 0.00 -1.06 0.00 0.00 38.32 37.15 1shr h ASN 108 CO -0.03 0.87 0.05 0.58 -1.06 0.00 0.00 177.43 177.84 1shr h VAL 109 N 0.45 1.26 -0.90 2.81 2.07 -0.65 -1.34 116.25 119.95 1shr h VAL 109 Ca 0.05 -1.04 0.03 0.00 0.82 0.00 0.00 66.70 66.55 1shr h VAL 109 Cb 0.84 0.84 -0.05 0.00 -1.52 0.00 0.00 31.29 31.40 1shr h VAL 109 CO 0.07 0.37 0.59 0.25 0.02 0.00 0.00 177.57 178.87 1shr h LEU 110 N 0.84 0.99 -0.68 2.57 5.85 -0.84 0.36 115.31 124.39 1shr h LEU 110 Ca 0.16 -0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.87 1shr h LEU 110 Cb 0.47 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 41.24 1shr h LEU 110 CO 0.02 0.69 0.42 0.58 -0.34 0.00 0.00 178.44 179.81 1shr h VAL 111 N 1.16 1.19 -0.74 1.05 2.07 -0.87 -0.29 116.25 119.81 1shr h VAL 111 Ca 0.35 -0.39 -0.03 0.00 0.82 0.00 0.00 66.70 67.44 1shr h VAL 111 Cb -0.05 0.23 -0.03 0.00 -1.52 0.00 0.00 31.29 29.92 1shr h VAL 111 CO -0.10 0.19 0.33 0.00 0.02 0.00 0.00 177.57 178.01 1shr h VAL 113 N 1.06 1.27 -0.80 0.00 2.07 -0.30 -0.79 116.25 118.77 1shr h VAL 113 Ca 0.25 -1.13 -0.03 0.00 0.82 0.00 0.00 66.70 66.61 1shr h VAL 113 Cb 0.15 1.11 -0.04 0.00 -1.52 0.00 0.00 31.29 30.99 1shr h VAL 113 CO -0.03 0.39 0.36 -0.07 0.02 0.00 0.00 177.57 178.24 1shr h LEU 114 N 0.65 1.06 -0.62 2.57 3.38 -0.79 -0.20 115.31 121.36 1shr h LEU 114 Ca 0.12 -0.14 -0.09 0.00 0.09 0.00 0.00 57.88 57.87 1shr h LEU 114 Cb 0.57 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.02 1shr h LEU 114 CO 0.03 0.90 0.05 0.00 0.09 0.00 0.00 178.44 179.52 1shr h ALA 115 N 1.25 0.82 -0.25 1.53 0.00 -1.06 0.10 119.26 121.65 1shr h ALA 115 Ca 0.27 -0.29 -0.09 0.00 0.00 0.00 0.00 54.91 54.80 1shr h ALA 115 Cb 0.14 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 1shr h ALA 115 CO -0.03 0.63 -0.25 -0.09 0.00 0.00 0.00 179.25 179.51 1shr h ARG 116 N 0.96 0.48 0.00 0.00 2.43 -0.60 0.60 114.38 118.25 1shr h ARG 116 Ca 0.18 -0.18 -0.16 0.00 -0.81 0.00 0.00 59.98 59.02 1shr h ARG 116 Cb 0.50 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.00 1shr h ARG 116 CO 0.02 0.69 -0.99 -0.91 -1.51 0.00 0.00 179.97 177.28 1shr h ASN 117 N 0.43 0.00 0.00 -3.80 2.35 -0.81 -3.37 115.58 110.38 1shr h ASN 117 Ca 0.06 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.81 1shr h ASN 117 Cb 0.66 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.03 1shr h ASN 117 CO 0.05 0.64 -0.73 0.49 -1.65 0.00 0.00 177.43 176.23 1shr n PHE 118 N -3.11 0.00 0.00 1.19 3.72 -0.00 -5.07 117.46 114.19 1shr n PHE 118 Ca -0.04 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.36 1shr n PHE 118 Cb 0.82 -0.05 0.00 0.00 -0.94 0.00 0.00 39.48 39.31 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 1.37 3.09 0.34 1.37 0.00 0.20 -1.47 105.19 110.08 1shr n GLY 119 Ca 0.01 0.05 0.16 0.00 0.00 0.00 0.00 46.02 46.25 1shr n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1shr h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.98 0.27 116.57 118.57 1shr h LYS 120 Ca 0.00 0.00 -0.11 0.00 -2.00 0.00 0.00 60.65 58.54 1shr h LYS 120 Cb 0.00 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.31 1shr h LYS 120 CO 0.00 0.00 -0.54 0.93 -2.00 0.00 0.00 179.45 177.84 1shr h GLU 121 N 0.00 0.00 -4.10 0.07 5.08 -1.65 -3.34 114.58 110.64 1shr h GLU 121 Ca 0.01 0.00 -0.74 0.00 -1.00 0.00 0.00 59.36 57.63 1shr h GLU 121 Cb 0.60 0.00 -0.13 0.00 0.50 0.00 0.00 28.75 29.72 1shr h GLU 121 CO -0.00 0.54 2.09 0.34 -1.00 0.00 0.00 179.01 180.98 1shr n PHE 122 N -3.62 3.68 -1.11 4.33 7.35 0.93 -4.88 117.46 124.14 1shr n PHE 122 Ca -0.00 -2.96 -0.29 0.00 -0.76 0.00 0.00 57.45 53.44 1shr n PHE 122 Cb 0.61 -2.18 0.17 0.00 0.35 0.00 0.00 39.48 38.43 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 1.52 2.24 0.41 -2.13 -4.23 -1.26 -4.70 115.64 107.50 1shr s THR 123 Ca 0.43 0.08 0.09 0.00 -1.18 0.00 0.00 61.69 61.11 1shr s THR 123 Cb 0.07 -2.52 0.29 0.00 1.34 0.00 0.00 72.50 71.68 1shr s THR 123 CO -0.01 -0.10 2.02 -0.65 -0.54 0.00 0.00 174.62 175.35 1shr h PRO 124 N -1.87 0.53 -0.45 3.99 0.11 -1.94 0.12 132.00 132.49 1shr h PRO 124 Ca -0.54 -0.03 -0.13 0.00 0.11 0.00 0.00 66.00 65.42 1shr h PRO 124 Cb 1.32 -0.12 -0.01 0.00 0.11 0.00 0.00 31.00 32.29 1shr h PRO 124 CO 0.56 0.35 -0.21 1.96 -0.21 0.00 0.00 178.00 180.45 1shr h GLN 125 N 0.55 0.94 -0.39 1.05 7.50 -1.98 -0.93 115.11 121.84 1shr h GLN 125 Ca 0.21 -0.41 -0.04 0.00 0.50 0.00 0.00 58.65 58.91 1shr h GLN 125 Cb 0.16 -0.03 -0.02 0.00 0.05 0.00 0.00 27.48 27.64 1shr h GLN 125 CO -0.06 1.07 0.07 1.98 -1.50 0.00 0.00 178.83 180.39 1shr h MET 126 N 0.77 0.65 -0.19 1.46 4.05 -1.59 -2.52 114.93 117.56 1shr h MET 126 Ca 0.10 -0.17 0.01 0.00 -0.28 0.00 0.00 59.70 59.36 1shr h MET 126 Cb 0.78 -0.08 -0.01 0.00 -0.80 0.00 0.00 31.60 31.49 1shr h MET 126 CO 0.06 0.69 0.10 0.37 0.23 0.00 0.00 176.91 178.37 1shr h GLN 127 N 0.50 0.21 -0.93 0.39 4.15 -0.69 -1.65 115.11 117.10 1shr h GLN 127 Ca 0.12 -0.01 0.14 0.00 0.77 0.00 0.00 58.65 59.67 1shr h GLN 127 Cb 0.35 -0.05 -0.09 0.00 0.21 0.00 0.00 27.48 27.90 1shr h GLN 127 CO 0.01 0.14 0.54 0.00 -1.93 0.00 0.00 178.83 177.59 1shr h ALA 128 N 1.09 1.42 -0.32 3.38 0.00 -1.01 0.27 119.26 124.09 1shr h ALA 128 Ca 0.08 0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 1shr h ALA 128 Cb 0.01 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1shr h ALA 128 CO -0.05 0.05 -0.05 0.00 0.00 0.00 0.00 179.25 179.20 1shr h ALA 129 N 1.56 0.44 0.00 0.00 0.00 -1.05 -2.85 119.26 117.36 1shr h ALA 129 Ca 0.49 -0.27 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 1shr h ALA 129 Cb 0.61 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 1shr h ALA 129 CO -0.32 0.24 -0.37 1.88 0.00 0.00 0.00 179.25 180.68 1shr h TYR 130 N 0.38 0.00 -0.64 0.00 0.05 -0.26 -2.12 116.97 114.39 1shr h TYR 130 Ca 0.09 0.00 -0.06 0.00 0.05 0.00 0.00 58.73 58.81 1shr h TYR 130 Cb 0.52 0.00 -0.03 0.00 1.01 0.00 0.00 36.73 38.24 1shr h TYR 130 CO 0.05 0.37 0.16 1.96 -1.05 0.00 0.00 178.16 179.64 1shr h GLN 131 N 0.00 1.00 -0.55 4.88 1.08 -0.37 0.93 115.11 122.07 1shr h GLN 131 Ca -0.00 -0.22 -0.05 0.00 -1.45 0.00 0.00 58.65 56.93 1shr h GLN 131 Cb 0.66 -0.14 -0.02 0.00 -0.05 0.00 0.00 27.48 27.93 1shr h GLN 131 CO 0.05 0.88 0.15 0.87 -0.95 0.00 0.00 178.83 179.83 1shr h LYS 132 N 0.95 0.87 0.17 1.46 1.57 -1.21 -1.32 116.57 119.07 1shr h LYS 132 Ca 0.20 -0.20 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 1shr h LYS 132 Cb 0.33 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.52 1shr h LYS 132 CO -0.00 0.81 -0.08 0.28 -0.57 0.00 0.00 179.45 179.88 1shr h VAL 133 N 0.78 0.89 -0.04 0.50 2.07 -0.72 -1.59 116.25 118.14 1shr h VAL 133 Ca 0.18 -0.27 -0.08 0.00 0.82 0.00 0.00 66.70 67.34 1shr h VAL 133 Cb 0.31 1.06 -0.01 0.00 -1.52 0.00 0.00 31.29 31.13 1shr h VAL 133 CO -0.00 0.06 -0.35 -0.37 0.02 0.00 0.00 177.57 176.93 1shr h VAL 134 N -0.36 1.26 -0.49 2.57 -1.51 -0.82 -1.34 116.25 115.57 1shr h VAL 134 Ca -0.02 -1.26 -0.11 0.00 -1.23 0.00 0.00 66.70 64.08 1shr h VAL 134 Cb 0.28 1.63 -0.02 0.00 -2.13 0.00 0.00 31.29 31.05 1shr h VAL 134 CO 0.04 0.37 -0.12 0.00 -1.23 0.00 0.00 177.57 176.62 1shr h ALA 135 N 1.58 0.87 -0.35 5.19 0.00 -1.15 -0.64 119.26 124.76 1shr h ALA 135 Ca 0.01 -0.34 -0.14 0.00 0.00 0.00 0.00 54.91 54.44 1shr h ALA 135 Cb 0.65 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1shr h ALA 135 CO 0.05 0.64 -0.33 0.78 0.00 0.00 0.00 179.25 180.39 1shr h GLY 136 N 0.96 0.85 0.89 0.00 0.00 -0.75 -0.84 103.07 104.19 1shr h GLY 136 Ca 0.13 -0.81 -0.07 0.00 0.00 0.00 0.00 47.33 46.57 1shr h GLY 136 CO 0.05 0.73 -0.11 -2.08 0.00 0.00 0.00 176.54 175.13 1shr h VAL 137 N 0.66 1.29 -0.73 4.60 2.07 -1.07 -1.51 116.25 121.56 1shr h VAL 137 Ca 0.07 -1.18 -0.03 0.00 0.82 0.00 0.00 66.70 66.38 1shr h VAL 137 Cb 0.87 1.45 -0.03 0.00 -1.52 0.00 0.00 31.29 32.06 1shr h VAL 137 CO 0.08 0.37 0.34 0.00 0.02 0.00 0.00 177.57 178.38 1shr h ALA 138 N 0.76 0.94 -0.69 1.67 0.00 -1.05 -1.49 119.26 119.40 1shr h ALA 138 Ca 0.07 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.78 1shr h ALA 138 Cb 0.61 -0.29 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 1shr h ALA 138 CO 0.04 0.51 0.27 -0.97 0.00 0.00 0.00 179.25 179.10 1shr h ASN 139 N 1.02 0.97 -0.51 0.00 -0.00 -1.06 -1.94 115.58 114.07 1shr h ASN 139 Ca 0.25 -0.18 -0.11 0.00 -0.00 0.00 0.00 56.30 56.26 1shr h ASN 139 Cb 0.13 -0.25 -0.02 0.00 -0.00 0.00 0.00 38.32 38.18 1shr h ASN 139 CO -0.03 0.88 -0.11 0.00 -0.00 0.00 0.00 177.43 178.18 1shr h ALA 140 N 1.12 0.80 0.00 1.57 0.00 -0.95 -2.52 119.26 119.29 1shr h ALA 140 Ca 0.23 -0.35 -0.06 0.00 0.00 0.00 0.00 54.91 54.73 1shr h ALA 140 Cb 0.23 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1shr h ALA 140 CO -0.02 0.66 -0.28 -0.07 0.00 0.00 0.00 179.25 179.55 1shr h LEU 141 N 0.89 0.00 -1.10 0.00 3.38 -1.06 -2.46 115.31 114.96 1shr h LEU 141 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1shr h LEU 141 Cb 0.66 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.41 1shr h LEU 141 CO 0.05 0.28 0.00 0.00 0.09 0.00 0.00 178.44 178.85 1shr n ALA 142 N -2.43 2.48 0.06 1.53 0.00 -0.75 -4.42 120.51 116.99 1shr n ALA 142 Ca -0.02 -0.53 0.11 0.00 0.00 0.00 0.00 53.44 53.01 1shr n ALA 142 Cb 0.34 -1.02 0.58 0.00 0.00 0.00 0.00 19.45 19.35 1shr n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1shr h HIS 143 N 1.88 0.20 0.00 0.00 6.17 -1.16 -0.94 115.15 121.31 1shr h HIS 143 Ca 0.00 0.01 0.00 0.00 0.71 0.00 0.00 60.37 61.09 1shr h HIS 143 Cb 0.42 -0.07 0.00 0.00 2.52 0.00 0.00 27.41 30.29 1shr h HIS 143 CO 0.17 0.11 0.00 1.63 0.71 0.00 0.00 177.93 180.55 1shr n LYS 144 N -4.47 0.16 0.00 5.26 4.76 -1.26 -0.81 118.16 121.79 1shr n LYS 144 Ca 0.04 0.54 0.13 0.00 -2.87 0.00 0.00 58.31 56.15 1shr n LYS 144 Cb 0.28 -1.90 0.31 0.00 -1.84 0.00 0.00 35.03 31.88 1shr n LYS 144 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69 1shr n TYR 145 N -2.22 0.00 1.31 2.13 4.01 -0.36 -5.02 117.16 117.02 1shr n TYR 145 Ca 0.00 0.00 0.13 0.00 -0.16 0.00 0.00 57.90 57.87 1shr n TYR 145 Cb 0.12 -0.01 0.37 0.00 -0.31 0.00 0.00 39.34 39.50 1shr n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12