#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1si4 s HIS 2 N 0.00 3.54 -0.04 3.52 5.65 -1.26 -4.67 115.29 122.03 1si4 s HIS 2 Ca 0.00 0.84 0.03 0.00 0.25 0.00 0.00 55.06 56.18 1si4 s HIS 2 Cb 0.00 -2.46 0.01 0.00 -1.18 0.00 0.00 32.58 28.95 1si4 s HIS 2 CO 0.00 0.27 -0.12 -0.51 -0.65 0.00 0.00 174.74 173.73 1si4 s LEU 3 N 0.29 1.74 0.80 8.88 1.43 -1.26 -5.06 118.68 125.50 1si4 s LEU 3 Ca 0.23 -0.26 -0.11 0.00 -1.03 0.00 0.00 54.13 52.97 1si4 s LEU 3 Cb -0.15 -0.73 0.08 0.00 0.03 0.00 0.00 46.19 45.42 1si4 s LEU 3 CO 0.09 0.07 1.12 0.42 0.23 0.00 0.00 176.35 178.28 1si4 s THR 4 N 0.35 2.85 0.16 5.49 -4.23 -1.26 -4.79 115.64 114.21 1si4 s THR 4 Ca -0.07 0.30 -0.27 0.00 -1.18 0.00 0.00 61.69 60.47 1si4 s THR 4 Cb -0.12 -2.66 0.01 0.00 1.34 0.00 0.00 72.50 71.07 1si4 s THR 4 CO 0.02 -0.34 1.57 -0.65 -0.54 0.00 0.00 174.62 174.68 1si4 h PRO 5 N -1.16 -0.30 -0.86 3.99 0.11 -2.00 -2.39 132.00 129.39 1si4 h PRO 5 Ca -0.44 0.02 0.22 0.00 0.11 0.00 0.00 66.00 65.91 1si4 h PRO 5 Cb 1.25 0.07 -0.15 0.00 0.11 0.00 0.00 31.00 32.28 1si4 h PRO 5 CO 0.49 -0.20 0.05 0.93 -0.21 0.00 0.00 178.00 179.06 1si4 h GLU 6 N -0.31 0.09 -0.69 1.05 3.07 -2.01 0.64 114.58 116.41 1si4 h GLU 6 Ca 0.14 -0.01 -0.06 0.00 -0.50 0.00 0.00 59.36 58.93 1si4 h GLU 6 Cb 0.58 -0.02 -0.03 0.00 -0.84 0.00 0.00 28.75 28.44 1si4 h GLU 6 CO -0.59 0.06 0.18 0.93 -1.40 0.00 0.00 179.01 178.19 1si4 h GLU 7 N 0.09 1.09 0.00 2.33 5.08 -1.79 -2.71 114.58 118.67 1si4 h GLU 7 Ca 0.50 -0.25 -0.01 0.00 -1.00 0.00 0.00 59.36 58.61 1si4 h GLU 7 Cb 0.96 -0.15 -0.00 0.00 0.50 0.00 0.00 28.75 30.06 1si4 h GLU 7 CO -0.75 0.95 -0.03 0.87 -1.00 0.00 0.00 179.01 179.06 1si4 h LYS 8 N 1.04 0.00 0.02 2.33 1.57 -0.62 0.24 116.57 121.15 1si4 h LYS 8 Ca 0.22 0.00 -0.29 0.00 -1.87 0.00 0.00 60.65 58.71 1si4 h LYS 8 Cb 0.35 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.61 1si4 h LYS 8 CO -0.00 0.03 -1.68 1.15 -0.57 0.00 0.00 179.45 178.38 1si4 h THR 9 N 0.00 0.90 -0.01 -0.16 2.02 -1.38 -3.16 112.91 111.12 1si4 h THR 9 Ca -0.00 -2.72 -0.18 0.00 0.77 0.00 0.00 66.41 64.28 1si4 h THR 9 Cb 0.06 2.47 0.01 0.00 -1.74 0.00 0.00 68.15 68.95 1si4 h THR 9 CO 0.00 0.58 -0.69 0.00 0.37 0.00 0.00 175.52 175.78 1si4 h ALA 10 N 0.88 0.09 -0.18 6.16 0.00 -1.11 -1.06 119.26 124.05 1si4 h ALA 10 Ca -0.28 -0.59 -0.01 0.00 0.00 0.00 0.00 54.91 54.03 1si4 h ALA 10 Cb 2.00 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.82 1si4 h ALA 10 CO 0.09 0.42 0.06 0.28 0.00 0.00 0.00 179.25 180.10 1si4 h VAL 11 N 0.01 1.18 0.00 0.00 2.07 -0.70 -1.73 116.25 117.08 1si4 h VAL 11 Ca -0.08 -0.55 0.00 0.00 0.82 0.00 0.00 66.70 66.88 1si4 h VAL 11 Cb 1.38 1.21 0.00 0.00 -1.52 0.00 0.00 31.29 32.36 1si4 h VAL 11 CO 0.14 0.17 0.00 0.78 0.02 0.00 0.00 177.57 178.68 1si4 h ASN 12 N 0.12 0.00 0.31 0.57 -0.26 -1.64 -1.26 115.58 113.42 1si4 h ASN 12 Ca 0.06 0.00 -0.33 0.00 -0.56 0.00 0.00 56.30 55.47 1si4 h ASN 12 Cb 0.21 0.00 0.03 0.00 -1.06 0.00 0.00 38.32 37.51 1si4 h ASN 12 CO -0.00 0.00 -1.46 0.00 -1.06 0.00 0.00 177.43 174.90 1si4 h ALA 13 N 2.25 -0.12 -0.14 -0.83 0.00 -0.88 -2.44 119.26 117.10 1si4 h ALA 13 Ca 0.00 -0.87 -0.22 0.00 0.00 0.00 0.00 54.91 53.81 1si4 h ALA 13 Cb 0.63 0.16 0.01 0.00 0.00 0.00 0.00 17.79 18.59 1si4 h ALA 13 CO 0.00 0.74 -0.79 1.25 0.00 0.00 0.00 179.25 180.45 1si4 h LEU 14 N 0.14 0.90 -1.30 0.00 5.85 -1.20 -3.20 115.31 116.50 1si4 h LEU 14 Ca -0.24 -0.60 -0.05 0.00 0.84 0.00 0.00 57.88 57.83 1si4 h LEU 14 Cb 2.15 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 42.90 1si4 h LEU 14 CO 0.27 1.39 -0.03 -0.25 -0.34 0.00 0.00 178.44 179.49 1si4 h TRP 15 N 0.51 0.45 0.00 1.25 2.91 -1.31 -1.77 115.95 117.99 1si4 h TRP 15 Ca -0.05 -0.04 0.00 0.00 1.13 0.00 0.00 58.89 59.92 1si4 h TRP 15 Cb 1.42 -0.13 0.00 0.00 -0.51 0.00 0.00 29.16 29.93 1si4 h TRP 15 CO 0.08 0.47 0.00 0.41 -1.03 0.00 0.00 178.44 178.38 1si4 n GLY 16 N -0.91 -1.03 0.41 2.65 0.00 -0.92 -1.18 105.19 104.21 1si4 n GLY 16 Ca 0.01 0.10 0.11 0.00 0.00 0.00 0.00 46.02 46.24 1si4 n GLY 16 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1si4 n LYS 17 N -2.08 0.99 -2.05 1.61 5.02 -0.67 -4.96 118.16 116.02 1si4 n LYS 17 Ca 0.01 -0.82 -0.42 0.00 -2.02 0.00 0.00 58.31 55.06 1si4 n LYS 17 Cb 0.13 -1.48 -0.03 0.00 -0.02 0.00 0.00 35.03 33.63 1si4 n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1si4 s VAL 18 N -2.57 3.00 -0.40 -0.18 1.01 -0.32 -4.94 120.40 116.00 1si4 s VAL 18 Ca 0.17 0.70 -0.29 0.00 0.00 0.00 0.00 61.98 62.56 1si4 s VAL 18 Cb 0.18 -3.45 0.01 0.00 0.00 0.00 0.00 36.38 33.12 1si4 s VAL 18 CO 0.62 0.05 1.40 0.21 0.00 0.00 0.00 175.10 177.38 1si4 s ASN 19 N 1.24 6.37 0.10 3.32 3.84 -1.26 -4.86 114.94 123.69 1si4 s ASN 19 Ca 0.68 0.86 0.18 0.00 0.21 0.00 0.00 52.86 54.78 1si4 s ASN 19 Cb -0.40 -2.54 0.76 0.00 -0.55 0.00 0.00 41.25 38.52 1si4 s ASN 19 CO 0.31 -1.40 1.56 1.33 -2.79 0.00 0.00 177.10 176.11 1si4 n VAL 20 N 6.99 0.95 1.02 -5.21 0.24 -1.26 -2.55 118.33 118.50 1si4 n VAL 20 Ca 0.16 0.25 0.11 0.00 -2.04 0.00 0.00 64.34 62.82 1si4 n VAL 20 Cb 0.48 -1.07 0.00 0.00 -1.47 0.00 0.00 33.84 31.78 1si4 n VAL 20 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 1si4 n ASP 21 N -1.79 1.24 -0.00 -1.34 8.00 -1.26 -4.69 116.55 116.70 1si4 n ASP 21 Ca 0.03 -1.04 -0.00 0.00 0.71 0.00 0.00 54.79 54.48 1si4 n ASP 21 Cb 0.19 0.68 -0.00 0.00 -0.02 0.00 0.00 41.12 41.97 1si4 n ASP 21 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1si4 n ALA 22 N -1.00 2.98 -0.31 2.24 0.00 -1.10 -4.70 120.51 118.62 1si4 n ALA 22 Ca 0.06 -0.01 0.16 0.00 0.00 0.00 0.00 53.44 53.65 1si4 n ALA 22 Cb 0.37 0.49 0.35 0.00 0.00 0.00 0.00 19.45 20.66 1si4 n ALA 22 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1si4 h VAL 23 N -0.01 0.40 -0.37 0.00 2.07 -1.78 0.28 116.25 116.84 1si4 h VAL 23 Ca -0.01 -0.12 -0.05 0.00 0.82 0.00 0.00 66.70 67.33 1si4 h VAL 23 Cb 0.98 0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.75 1si4 h VAL 23 CO -0.01 0.07 0.02 1.23 0.02 0.00 0.00 177.57 178.90 1si4 h GLY 24 N 0.36 0.69 1.57 2.17 0.00 -1.82 -0.14 103.07 105.90 1si4 h GLY 24 Ca 0.61 -0.50 -0.07 0.00 0.00 0.00 0.00 47.33 47.37 1si4 h GLY 24 CO -0.57 0.46 -0.12 -1.33 0.00 0.00 0.00 176.54 174.98 1si4 h GLY 25 N 0.46 0.56 0.82 4.60 0.00 -1.08 -1.07 103.07 107.36 1si4 h GLY 25 Ca 0.11 -0.39 -0.05 0.00 0.00 0.00 0.00 47.33 47.00 1si4 h GLY 25 CO 0.02 0.36 -0.05 -2.09 0.00 0.00 0.00 176.54 174.77 1si4 h GLU 26 N 0.48 0.42 -0.45 4.80 4.81 -0.19 -0.63 114.58 123.83 1si4 h GLU 26 Ca 0.09 -0.16 -0.03 0.00 -0.13 0.00 0.00 59.36 59.13 1si4 h GLU 26 Cb 0.49 -0.02 -0.02 0.00 0.63 0.00 0.00 28.75 29.83 1si4 h GLU 26 CO 0.03 0.67 0.16 0.00 -0.73 0.00 0.00 179.01 179.14 1si4 h ALA 27 N 0.75 0.58 -0.37 2.92 0.00 -0.77 -0.03 119.26 122.34 1si4 h ALA 27 Ca 0.06 -0.16 -0.11 0.00 0.00 0.00 0.00 54.91 54.70 1si4 h ALA 27 Cb 0.51 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1si4 h ALA 27 CO 0.02 0.21 -0.19 1.25 0.00 0.00 0.00 179.25 180.54 1si4 h LEU 28 N 0.58 0.81 -0.36 0.00 5.85 -1.23 -1.56 115.31 119.39 1si4 h LEU 28 Ca 0.15 -0.41 -0.00 0.00 0.84 0.00 0.00 57.88 58.45 1si4 h LEU 28 Cb 0.22 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.01 1si4 h LEU 28 CO -0.01 1.04 0.21 1.23 -0.34 0.00 0.00 178.44 180.57 1si4 h GLY 29 N 0.58 0.54 1.01 3.75 0.00 -1.00 -1.95 103.07 105.99 1si4 h GLY 29 Ca 0.08 -0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.18 1si4 h GLY 29 CO 0.06 0.22 0.50 3.21 0.00 0.00 0.00 176.54 180.53 1si4 h ARG 30 N 0.47 1.07 -0.24 4.80 3.08 -0.91 -0.90 114.38 121.76 1si4 h ARG 30 Ca 0.13 -0.09 0.04 0.00 0.07 0.00 0.00 59.98 60.13 1si4 h ARG 30 Cb 0.03 -0.23 -0.04 0.00 0.08 0.00 0.00 29.97 29.81 1si4 h ARG 30 CO -0.02 0.74 -0.00 1.25 -1.07 0.00 0.00 179.97 180.86 1si4 h LEU 31 N 1.09 -0.10 -1.69 3.04 5.85 -1.01 0.89 115.31 123.38 1si4 h LEU 31 Ca 0.29 0.05 -0.01 0.00 0.84 0.00 0.00 57.88 59.06 1si4 h LEU 31 Cb -0.07 0.10 -0.01 0.00 0.37 0.00 0.00 40.66 41.04 1si4 h LEU 31 CO -0.06 -0.02 0.11 -0.07 -0.34 0.00 0.00 178.44 178.07 1si4 h LEU 32 N 0.07 0.28 0.09 2.25 3.38 -0.92 0.26 115.31 120.72 1si4 h LEU 32 Ca 0.11 -0.02 -0.22 0.00 0.09 0.00 0.00 57.88 57.85 1si4 h LEU 32 Cb 0.14 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 40.82 1si4 h LEU 32 CO -0.19 0.24 -1.09 0.58 0.09 0.00 0.00 178.44 178.07 1si4 h VAL 33 N 0.32 1.22 -0.04 1.22 2.07 -0.44 -3.25 116.25 117.35 1si4 h VAL 33 Ca 0.08 -2.40 -0.20 0.00 0.82 0.00 0.00 66.70 65.01 1si4 h VAL 33 Cb 0.03 2.84 -0.00 0.00 -1.52 0.00 0.00 31.29 32.65 1si4 h VAL 33 CO -0.01 0.65 -0.82 0.58 0.02 0.00 0.00 177.57 177.99 1si4 h VAL 34 N -0.49 1.40 -2.66 2.57 2.07 0.85 -3.36 116.25 116.63 1si4 h VAL 34 Ca -0.24 -2.30 -0.61 0.00 0.82 0.00 0.00 66.70 64.38 1si4 h VAL 34 Cb 1.59 2.26 -0.41 0.00 -1.52 0.00 0.00 31.29 33.20 1si4 h VAL 34 CO 0.04 0.69 -0.68 -1.22 0.02 0.00 0.00 177.57 176.42 1si4 n TYR 35 N -3.79 2.46 -0.19 1.57 4.01 0.91 -5.01 117.16 117.13 1si4 n TYR 35 Ca -0.05 -4.07 -0.01 0.00 -0.16 0.00 0.00 57.90 53.61 1si4 n TYR 35 Cb 0.76 -0.45 0.01 0.00 -0.31 0.00 0.00 39.34 39.35 1si4 n TYR 35 CO 0.00 0.00 0.00 -2.30 -0.46 0.00 0.00 176.86 174.10 1si4 n PRO 36 N 1.75 -0.13 0.31 -0.72 -0.02 -1.23 -1.27 135.00 133.69 1si4 n PRO 36 Ca 0.24 0.75 0.16 0.00 -2.02 0.00 0.00 63.50 62.63 1si4 n PRO 36 Cb 0.40 -1.11 0.81 0.00 -0.02 0.00 0.00 33.50 33.58 1si4 n PRO 36 CO 0.00 0.00 0.00 0.11 1.98 0.00 0.00 175.50 177.59 1si4 h TRP 37 N 0.00 0.00 0.00 6.00 0.09 -1.92 -0.98 115.95 119.14 1si4 h TRP 37 Ca 0.16 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.14 1si4 h TRP 37 Cb 0.28 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.52 1si4 h TRP 37 CO -0.44 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.34 1si4 n THR 38 N -3.00 0.64 0.25 0.12 -2.24 -0.40 -2.37 114.28 107.29 1si4 n THR 38 Ca -0.01 0.16 0.15 0.00 -2.27 0.00 0.00 64.05 62.08 1si4 n THR 38 Cb 0.40 -0.89 0.54 0.00 -2.10 0.00 0.00 70.33 68.29 1si4 n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1si4 h GLN 39 N 0.00 0.00 0.00 -0.78 4.20 -1.39 -3.17 115.11 113.97 1si4 h GLN 39 Ca 0.00 0.00 -0.05 0.00 0.06 0.00 0.00 58.65 58.66 1si4 h GLN 39 Cb 0.19 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.96 1si4 h GLN 39 CO 0.00 0.06 -0.22 -0.09 -0.67 0.00 0.00 178.83 177.91 1si4 h ARG 40 N 0.00 0.00 -0.00 1.46 2.43 -1.69 -2.06 114.38 114.52 1si4 h ARG 40 Ca -0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1si4 h ARG 40 Cb 0.66 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.21 1si4 h ARG 40 CO 0.01 0.22 -0.05 1.19 -1.51 0.00 0.00 179.97 179.83 1si4 n PHE 41 N -4.21 0.00 -2.14 2.20 3.72 -1.20 -3.63 117.46 112.20 1si4 n PHE 41 Ca -0.02 0.00 -0.00 0.00 -0.05 0.00 0.00 57.45 57.37 1si4 n PHE 41 Cb 0.28 -0.26 0.09 0.00 -0.94 0.00 0.00 39.48 38.65 1si4 n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1si4 n PHE 42 N -1.20 0.62 0.29 1.38 3.72 -0.79 -4.91 117.46 116.57 1si4 n PHE 42 Ca 0.14 -1.38 0.19 0.00 -0.05 0.00 0.00 57.45 56.35 1si4 n PHE 42 Cb 0.26 -0.23 0.97 0.00 -0.94 0.00 0.00 39.48 39.54 1si4 n PHE 42 CO 0.00 0.00 0.00 1.05 -0.05 0.00 0.00 176.76 177.76 1si4 h GLU 43 N 1.42 0.00 -0.11 -1.08 -0.00 -1.58 -2.14 114.58 111.09 1si4 h GLU 43 Ca -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.32 1si4 h GLU 43 Cb 1.42 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.17 1si4 h GLU 43 CO 0.18 0.00 0.00 -1.13 -0.00 0.00 0.00 179.01 178.06 1si4 n SER 44 N -2.83 2.34 0.00 3.06 3.41 -1.26 -4.09 113.62 114.24 1si4 n SER 44 Ca -0.02 -1.78 0.14 0.00 -0.26 0.00 0.00 58.87 56.95 1si4 n SER 44 Cb 0.10 -0.06 0.69 0.00 -0.26 0.00 0.00 64.21 64.68 1si4 n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1si4 n PHE 45 N 0.80 0.00 -0.06 7.33 3.01 -0.81 -5.02 117.46 122.70 1si4 n PHE 45 Ca 0.17 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.63 1si4 n PHE 45 Cb 0.47 -0.32 0.00 0.00 -0.01 0.00 0.00 39.48 39.62 1si4 n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1si4 n GLY 46 N 1.14 0.91 3.62 1.37 0.00 -1.26 -4.74 105.19 106.23 1si4 n GLY 46 Ca 0.12 -1.32 -0.43 0.00 0.00 0.00 0.00 46.02 44.39 1si4 n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1si4 s ASP 47 N -4.00 6.79 -0.08 1.61 2.15 -1.26 -4.77 116.67 117.11 1si4 s ASP 47 Ca 0.00 0.77 0.17 0.00 0.43 0.00 0.00 52.55 53.92 1si4 s ASP 47 Cb 0.00 -2.54 0.35 0.00 -0.30 0.00 0.00 42.92 40.43 1si4 s ASP 47 CO 0.00 -1.03 1.16 0.18 -0.17 0.00 0.00 175.17 175.31 1si4 n LEU 48 N 7.25 1.57 -0.08 -1.34 4.77 -1.26 -3.76 117.00 124.15 1si4 n LEU 48 Ca 0.12 -2.61 0.04 0.00 -0.03 0.00 0.00 56.01 53.53 1si4 n LEU 48 Cb 0.48 -0.22 0.22 0.00 -2.33 0.00 0.00 43.42 41.56 1si4 n LEU 48 CO 0.64 0.79 0.64 -1.54 -1.33 0.00 0.00 177.39 176.59 1si4 n SER 49 N -0.32 0.23 -3.58 -1.43 3.41 -1.26 -4.82 113.62 105.86 1si4 n SER 49 Ca 0.11 -1.79 -0.05 0.00 -0.26 0.00 0.00 58.87 56.87 1si4 n SER 49 Cb 0.88 -0.02 -0.02 0.00 -0.26 0.00 0.00 64.21 64.78 1si4 n SER 49 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1si4 s SER 50 N -1.22 -0.18 0.16 4.04 1.04 -1.26 -5.02 113.70 111.26 1si4 s SER 50 Ca 0.13 0.01 -0.19 0.00 0.48 0.00 0.00 55.95 56.38 1si4 s SER 50 Cb 0.06 0.19 0.08 0.00 0.10 0.00 0.00 66.02 66.46 1si4 s SER 50 CO 0.10 -0.30 1.65 -0.65 0.98 0.00 0.00 173.24 175.01 1si4 h PRO 51 N 2.02 -0.10 -0.78 4.02 0.11 -1.98 -1.38 132.00 133.89 1si4 h PRO 51 Ca -0.12 0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.00 1si4 h PRO 51 Cb 1.18 0.02 -0.04 0.00 0.11 0.00 0.00 31.00 32.28 1si4 h PRO 51 CO 0.25 -0.07 0.51 -0.44 -0.21 0.00 0.00 178.00 178.03 1si4 h ASP 52 N -0.11 0.91 -0.45 -2.05 3.45 -1.98 0.13 116.42 116.33 1si4 h ASP 52 Ca 0.18 -0.03 -0.14 0.00 0.43 0.00 0.00 57.03 57.48 1si4 h ASP 52 Cb 0.39 -0.23 -0.01 0.00 -0.56 0.00 0.00 39.33 38.92 1si4 h ASP 52 CO -0.44 0.67 -0.25 0.00 -1.57 0.00 0.00 179.24 177.66 1si4 h ALA 53 N 1.49 0.64 0.09 3.45 0.00 -1.78 0.67 119.26 123.82 1si4 h ALA 53 Ca 0.29 -0.40 -0.00 0.00 0.00 0.00 0.00 54.91 54.79 1si4 h ALA 53 Cb -0.10 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.54 1si4 h ALA 53 CO -0.06 0.65 -0.04 0.28 0.00 0.00 0.00 179.25 180.08 1si4 h VAL 54 N 0.81 1.11 0.00 0.00 2.07 -0.59 0.40 116.25 120.05 1si4 h VAL 54 Ca 0.10 -0.78 -0.06 0.00 0.82 0.00 0.00 66.70 66.79 1si4 h VAL 54 Cb 0.83 1.60 -0.01 0.00 -1.52 0.00 0.00 31.29 32.19 1si4 h VAL 54 CO 0.07 0.19 -0.26 0.24 0.02 0.00 0.00 177.57 177.83 1si4 h MET 55 N -0.48 0.00 0.00 1.57 2.86 -0.75 -2.77 114.93 115.36 1si4 h MET 55 Ca -0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1si4 h MET 55 Cb 0.40 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.06 1si4 h MET 55 CO 0.02 0.26 -0.92 0.41 1.06 0.00 0.00 176.91 177.74 1si4 n GLY 56 N -0.57 -1.41 3.67 8.32 0.00 0.22 -4.84 105.19 110.57 1si4 n GLY 56 Ca -0.02 -0.26 -0.53 0.00 0.00 0.00 0.00 46.02 45.21 1si4 n GLY 56 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1si4 n ASN 57 N -2.42 2.78 -0.22 1.61 2.85 0.12 -4.87 115.26 115.11 1si4 n ASN 57 Ca 0.01 0.94 0.03 0.00 -0.11 0.00 0.00 54.58 55.45 1si4 n ASN 57 Cb 0.51 -1.25 0.14 0.00 1.24 0.00 0.00 39.78 40.41 1si4 n ASN 57 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 1si4 h PRO 58 N 8.74 0.25 0.00 1.20 0.11 -1.89 -1.22 132.00 139.18 1si4 h PRO 58 Ca -0.45 -0.01 -0.09 0.00 0.11 0.00 0.00 66.00 65.56 1si4 h PRO 58 Cb 1.30 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 32.34 1si4 h PRO 58 CO 0.97 0.16 -0.43 0.87 -0.21 0.00 0.00 178.00 179.36 1si4 h LYS 59 N 0.26 0.00 -0.08 1.05 1.57 -1.89 -0.49 116.57 116.99 1si4 h LYS 59 Ca 0.36 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.11 1si4 h LYS 59 Cb 0.57 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.87 1si4 h LYS 59 CO -0.46 0.43 -0.05 0.28 -0.57 0.00 0.00 179.45 179.09 1si4 h VAL 60 N 0.00 1.34 -0.84 0.50 2.07 -1.56 -1.50 116.25 116.26 1si4 h VAL 60 Ca -0.00 -1.10 0.02 0.00 0.82 0.00 0.00 66.70 66.44 1si4 h VAL 60 Cb 0.86 1.91 -0.05 0.00 -1.52 0.00 0.00 31.29 32.49 1si4 h VAL 60 CO 0.06 0.31 0.55 0.11 0.02 0.00 0.00 177.57 178.61 1si4 h LYS 61 N -0.22 1.06 -0.19 1.57 1.57 -1.20 -0.80 116.57 118.35 1si4 h LYS 61 Ca 0.02 -0.06 -0.03 0.00 -1.87 0.00 0.00 60.65 58.70 1si4 h LYS 61 Cb 0.51 -0.24 -0.01 0.00 0.08 0.00 0.00 32.23 32.58 1si4 h LYS 61 CO 0.01 0.70 -0.00 0.00 -0.57 0.00 0.00 179.45 179.59 1si4 h ALA 62 N 1.33 0.26 -0.05 3.86 0.00 -1.01 -3.09 119.26 120.56 1si4 h ALA 62 Ca 0.32 -0.21 -0.10 0.00 0.00 0.00 0.00 54.91 54.92 1si4 h ALA 62 Cb -0.05 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1si4 h ALA 62 CO -0.10 -0.02 -0.44 1.25 0.00 0.00 0.00 179.25 179.94 1si4 h HIS 63 N 0.09 0.14 0.00 0.00 -0.00 -1.16 -2.72 115.15 111.50 1si4 h HIS 63 Ca 0.05 -0.04 -0.03 0.00 -0.00 0.00 0.00 60.37 60.36 1si4 h HIS 63 Cb 0.40 -0.03 -0.00 0.00 -0.00 0.00 0.00 27.41 27.78 1si4 h HIS 63 CO 0.04 0.54 -0.14 0.78 -0.00 0.00 0.00 177.93 179.15 1si4 h GLY 64 N 1.31 0.00 1.20 5.26 0.00 -1.11 -1.50 103.07 108.24 1si4 h GLY 64 Ca 0.01 0.00 -0.14 0.00 0.00 0.00 0.00 47.33 47.19 1si4 h GLY 64 CO 0.06 0.00 -0.31 0.50 0.00 0.00 0.00 176.54 176.79 1si4 h LYS 65 N 0.00 0.89 -0.15 4.80 1.57 -1.40 -1.46 116.57 120.82 1si4 h LYS 65 Ca -0.00 -0.42 -0.10 0.00 -1.87 0.00 0.00 60.65 58.26 1si4 h LYS 65 Cb 0.29 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.58 1si4 h LYS 65 CO 0.02 1.07 -0.34 0.87 -0.57 0.00 0.00 179.45 180.50 1si4 h LYS 66 N 0.75 0.31 -0.20 3.15 1.57 -1.42 -1.77 116.57 118.95 1si4 h LYS 66 Ca 0.08 -0.13 -0.09 0.00 -1.87 0.00 0.00 60.65 58.63 1si4 h LYS 66 Cb 0.88 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 33.18 1si4 h LYS 66 CO 0.08 0.62 -0.24 0.28 -0.57 0.00 0.00 179.45 179.62 1si4 h VAL 67 N 0.27 1.33 -0.86 0.50 2.07 -1.03 -2.65 116.25 115.87 1si4 h VAL 67 Ca 0.03 -1.42 -0.03 0.00 0.82 0.00 0.00 66.70 66.10 1si4 h VAL 67 Cb 0.74 1.79 -0.04 0.00 -1.52 0.00 0.00 31.29 32.25 1si4 h VAL 67 CO 0.06 0.44 0.44 0.25 0.02 0.00 0.00 177.57 178.77 1si4 h LEU 68 N 0.19 1.10 -0.79 2.57 5.85 -1.15 -2.26 115.31 120.82 1si4 h LEU 68 Ca 0.03 -0.12 0.00 0.00 0.84 0.00 0.00 57.88 58.63 1si4 h LEU 68 Cb 0.80 -0.28 -0.04 0.00 0.37 0.00 0.00 40.66 41.51 1si4 h LEU 68 CO 0.06 0.91 0.49 1.23 -0.34 0.00 0.00 178.44 180.79 1si4 h GLY 69 N 1.22 1.13 1.63 3.75 0.00 -1.29 0.22 103.07 109.74 1si4 h GLY 69 Ca 0.30 -0.45 -0.03 0.00 0.00 0.00 0.00 47.33 47.15 1si4 h GLY 69 CO -0.04 0.44 0.06 0.00 0.00 0.00 0.00 176.54 177.00 1si4 h ALA 70 N 1.27 1.51 -0.13 3.60 0.00 -1.09 0.42 119.26 124.84 1si4 h ALA 70 Ca 0.28 -0.14 -0.16 0.00 0.00 0.00 0.00 54.91 54.89 1si4 h ALA 70 Cb -0.07 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1si4 h ALA 70 CO -0.06 0.36 -0.61 0.74 0.00 0.00 0.00 179.25 179.69 1si4 h PHE 71 N 0.47 0.55 -0.13 0.00 0.04 -0.51 -1.78 116.94 115.58 1si4 h PHE 71 Ca 0.11 -0.21 -0.18 0.00 2.80 0.00 0.00 57.97 60.49 1si4 h PHE 71 Cb 0.20 -0.10 -0.00 0.00 2.20 0.00 0.00 35.95 38.25 1si4 h PHE 71 CO 0.01 0.93 -0.67 0.77 -0.60 0.00 0.00 178.31 178.75 1si4 h SER 72 N 0.32 0.60 0.07 2.17 0.02 0.13 -2.55 113.55 114.30 1si4 h SER 72 Ca -0.01 -0.36 -0.05 0.00 -0.84 0.00 0.00 61.79 60.54 1si4 h SER 72 Cb 1.15 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 63.50 1si4 h SER 72 CO 0.11 1.10 -0.14 0.44 -1.14 0.00 0.00 176.83 177.19 1si4 h ASP 73 N 0.37 0.16 -0.08 3.07 3.45 -0.02 -2.69 116.42 120.68 1si4 h ASP 73 Ca -0.02 -0.03 -0.10 0.00 0.43 0.00 0.00 57.03 57.31 1si4 h ASP 73 Cb 1.24 -0.04 0.00 0.00 -0.56 0.00 0.00 39.33 39.97 1si4 h ASP 73 CO 0.12 0.32 -0.36 1.23 -1.57 0.00 0.00 179.24 178.99 1si4 h GLY 74 N 0.69 0.42 1.25 2.75 0.00 -1.09 -2.97 103.07 104.12 1si4 h GLY 74 Ca 0.03 -0.58 0.00 0.00 0.00 0.00 0.00 47.33 46.78 1si4 h GLY 74 CO 0.02 0.52 0.37 1.41 0.00 0.00 0.00 176.54 178.86 1si4 h LEU 75 N -0.10 0.00 0.00 3.11 3.38 -1.13 0.78 115.31 121.35 1si4 h LEU 75 Ca -0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1si4 h LEU 75 Cb 1.01 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.76 1si4 h LEU 75 CO 0.07 0.00 -1.00 0.00 0.09 0.00 0.00 178.44 177.61 1si4 n ALA 76 N -1.85 3.71 -2.67 1.53 0.00 -1.13 -4.47 120.51 115.62 1si4 n ALA 76 Ca -0.02 -0.45 -0.12 0.00 0.00 0.00 0.00 53.44 52.85 1si4 n ALA 76 Cb 0.41 -0.93 0.02 0.00 0.00 0.00 0.00 19.45 18.95 1si4 n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1si4 n HIS 77 N -1.80 1.43 0.28 0.00 8.25 0.27 -4.90 115.22 118.75 1si4 n HIS 77 Ca 0.03 -2.90 0.10 0.00 -0.26 0.00 0.00 57.72 54.69 1si4 n HIS 77 Cb 0.40 -0.34 0.47 0.00 1.12 0.00 0.00 29.99 31.65 1si4 n HIS 77 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1si4 n LEU 78 N -0.10 0.52 -0.13 2.41 4.77 -0.84 -2.12 117.00 121.51 1si4 n LEU 78 Ca 0.14 0.68 0.11 0.00 -0.03 0.00 0.00 56.01 56.91 1si4 n LEU 78 Cb 0.79 -0.66 0.07 0.00 -2.33 0.00 0.00 43.42 41.28 1si4 n LEU 78 CO 0.28 -0.68 0.24 -0.90 -1.33 0.00 0.00 177.39 175.00 1si4 n ASP 79 N -2.13 1.07 -2.66 -1.43 3.85 -1.26 -0.64 116.55 113.35 1si4 n ASP 79 Ca 0.01 -0.89 -0.06 0.00 -0.71 0.00 0.00 54.79 53.14 1si4 n ASP 79 Cb 0.13 0.59 0.04 0.00 -1.35 0.00 0.00 41.12 40.53 1si4 n ASP 79 CO 0.00 0.00 0.00 -3.20 -1.01 0.00 0.00 177.20 172.99 1si4 n ASN 80 N -1.10 2.26 -0.02 -1.12 5.15 -0.90 -4.96 115.26 114.57 1si4 n ASN 80 Ca 0.06 -2.45 -0.10 0.00 -0.60 0.00 0.00 54.58 51.50 1si4 n ASN 80 Cb 0.36 -0.46 -0.04 0.00 -0.53 0.00 0.00 39.78 39.11 1si4 n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1si4 h LEU 81 N 2.57 -0.03 -1.81 1.20 3.38 -1.73 0.35 115.31 119.23 1si4 h LEU 81 Ca -0.03 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.93 1si4 h LEU 81 Cb 1.30 0.04 -0.00 0.00 0.09 0.00 0.00 40.66 42.09 1si4 h LEU 81 CO 0.33 0.00 -0.15 0.11 0.09 0.00 0.00 178.44 178.83 1si4 h LYS 82 N 0.06 0.00 0.05 1.13 1.57 -1.91 0.20 116.57 117.67 1si4 h LYS 82 Ca 0.06 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.84 1si4 h LYS 82 Cb 0.07 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.38 1si4 h LYS 82 CO -0.10 0.15 -0.02 0.78 -0.57 0.00 0.00 179.45 179.69 1si4 h GLY 83 N 0.82 -0.07 1.12 3.86 0.00 -1.82 -2.93 103.07 104.05 1si4 h GLY 83 Ca -0.00 0.03 0.05 0.00 0.00 0.00 0.00 47.33 47.41 1si4 h GLY 83 CO 0.02 -0.02 0.45 -0.91 0.00 0.00 0.00 176.54 176.08 1si4 h THR 84 N -0.98 1.04 -0.51 4.70 1.35 -0.16 -1.93 112.91 116.41 1si4 h THR 84 Ca -0.01 -0.25 0.00 0.00 -0.55 0.00 0.00 66.41 65.60 1si4 h THR 84 Cb 0.44 0.23 0.00 0.00 -1.73 0.00 0.00 68.15 67.09 1si4 h THR 84 CO 0.01 0.13 0.00 0.49 -0.25 0.00 0.00 175.52 175.91 1si4 n PHE 85 N -4.47 1.04 -0.05 4.73 3.72 0.69 -4.56 117.46 118.55 1si4 n PHE 85 Ca 0.10 -0.43 -0.09 0.00 -0.05 0.00 0.00 57.45 56.98 1si4 n PHE 85 Cb 0.20 -0.15 -0.02 0.00 -0.94 0.00 0.00 39.48 38.57 1si4 n PHE 85 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 1si4 h SER 86 N 3.12 0.14 -0.60 4.37 0.87 -1.15 -1.66 113.55 118.64 1si4 h SER 86 Ca 0.00 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.58 1si4 h SER 86 Cb 1.06 -0.01 -0.03 0.00 -0.44 0.00 0.00 62.40 62.98 1si4 h SER 86 CO 0.14 0.11 0.39 1.56 -0.53 0.00 0.00 176.83 178.50 1si4 h GLN 87 N 0.22 0.80 -0.05 2.24 7.50 -1.82 -2.03 115.11 121.97 1si4 h GLN 87 Ca 0.10 -0.05 -0.10 0.00 0.50 0.00 0.00 58.65 59.10 1si4 h GLN 87 Cb 0.04 -0.18 -0.01 0.00 0.05 0.00 0.00 27.48 27.38 1si4 h GLN 87 CO -0.08 0.54 -0.41 -0.07 -1.50 0.00 0.00 178.83 177.31 1si4 h LEU 88 N 0.82 0.12 -0.65 1.46 3.38 -1.86 -1.11 115.31 117.46 1si4 h LEU 88 Ca 0.22 -0.05 -0.10 0.00 0.09 0.00 0.00 57.88 58.05 1si4 h LEU 88 Cb -0.08 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 40.61 1si4 h LEU 88 CO -0.05 0.52 0.01 -1.28 0.09 0.00 0.00 178.44 177.73 1si4 h SER 89 N 0.10 1.04 -0.56 -0.43 0.87 -0.97 0.27 113.55 113.87 1si4 h SER 89 Ca 0.01 -0.29 -0.06 0.00 -1.23 0.00 0.00 61.79 60.22 1si4 h SER 89 Cb 0.77 -0.28 -0.02 0.00 -0.44 0.00 0.00 62.40 62.43 1si4 h SER 89 CO 0.06 1.08 0.12 -0.33 -0.53 0.00 0.00 176.83 177.23 1si4 h GLU 90 N 0.97 0.91 0.17 2.24 5.08 -0.98 -0.06 114.58 122.91 1si4 h GLU 90 Ca 0.17 -0.23 -0.01 0.00 -1.00 0.00 0.00 59.36 58.30 1si4 h GLU 90 Cb 0.55 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.69 1si4 h GLU 90 CO 0.03 0.86 -0.08 1.25 -1.00 0.00 0.00 179.01 180.06 1si4 h LEU 91 N 0.80 -0.20 -0.49 1.33 5.85 -0.74 -2.34 115.31 119.52 1si4 h LEU 91 Ca 0.17 -0.23 -0.16 0.00 0.84 0.00 0.00 57.88 58.51 1si4 h LEU 91 Cb 0.37 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.45 1si4 h LEU 91 CO 0.01 0.13 -0.45 0.45 -0.34 0.00 0.00 178.44 178.24 1si4 h HIS 92 N -0.55 0.89 0.00 1.25 3.86 -0.48 -1.04 115.15 119.08 1si4 h HIS 92 Ca -0.02 -0.28 -0.10 0.00 -1.16 0.00 0.00 60.37 58.80 1si4 h HIS 92 Cb 0.42 -0.18 -0.01 0.00 1.06 0.00 0.00 27.41 28.69 1si4 h HIS 92 CO 0.03 1.05 -0.68 0.00 0.86 0.00 0.00 177.93 179.19 1si4 h ASP 94 N -1.00 0.29 0.08 0.00 3.45 -1.55 -3.12 116.42 114.57 1si4 h ASP 94 Ca -0.15 -0.37 -0.35 0.00 0.43 0.00 0.00 57.03 56.59 1si4 h ASP 94 Cb 0.88 -0.10 -0.03 0.00 -0.56 0.00 0.00 39.33 39.53 1si4 h ASP 94 CO -0.09 1.30 -1.98 1.17 -1.57 0.00 0.00 179.24 178.07 1si4 n LYS 95 N -3.42 0.70 0.00 3.56 0.00 -1.16 -4.65 118.16 113.19 1si4 n LYS 95 Ca -0.11 0.30 -0.16 0.00 0.00 0.00 0.00 58.31 58.34 1si4 n LYS 95 Cb 1.02 -1.68 -0.14 0.00 0.00 0.00 0.00 35.03 34.23 1si4 n LYS 95 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 1si4 h LEU 96 N -0.18 0.25 -1.34 3.14 -0.00 -1.33 -3.50 115.31 112.36 1si4 h LEU 96 Ca -0.45 -0.52 -0.25 0.00 -0.00 0.00 0.00 57.88 56.66 1si4 h LEU 96 Cb 1.87 -0.08 0.11 0.00 -0.00 0.00 0.00 40.66 42.56 1si4 h LEU 96 CO -0.02 1.46 -0.50 1.41 -0.00 0.00 0.00 178.44 180.79 1si4 n HIS 97 N -3.30 -1.76 -3.00 1.13 8.25 -0.88 -4.99 115.22 110.66 1si4 n HIS 97 Ca -0.24 0.68 -0.42 0.00 -0.26 0.00 0.00 57.72 57.48 1si4 n HIS 97 Cb 1.05 -3.98 -0.06 0.00 1.12 0.00 0.00 29.99 28.12 1si4 n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1si4 s VAL 98 N -3.24 4.74 0.27 1.59 1.01 -0.62 -5.02 120.40 119.14 1si4 s VAL 98 Ca 0.20 0.65 -0.30 0.00 0.00 0.00 0.00 61.98 62.53 1si4 s VAL 98 Cb -0.09 -4.22 -0.13 0.00 0.00 0.00 0.00 36.38 31.94 1si4 s VAL 98 CO 0.51 -0.50 1.37 -0.67 0.00 0.00 0.00 175.10 175.81 1si4 n ASP 99 N 6.43 2.76 -0.11 3.32 2.03 -1.26 -4.73 116.55 124.99 1si4 n ASP 99 Ca 0.02 1.16 0.20 0.00 0.52 0.00 0.00 54.79 56.69 1si4 n ASP 99 Cb 0.48 -1.45 0.61 0.00 -0.72 0.00 0.00 41.12 40.05 1si4 n ASP 99 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 1si4 h PRO 100 N 3.73 0.18 -0.13 -0.67 0.11 -1.97 -1.78 132.00 131.47 1si4 h PRO 100 Ca -0.45 -0.01 0.04 0.00 0.11 0.00 0.00 66.00 65.68 1si4 h PRO 100 Cb 1.28 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 32.34 1si4 h PRO 100 CO 0.72 0.12 0.13 1.49 -0.21 0.00 0.00 178.00 180.25 1si4 h GLU 101 N 0.18 0.00 0.00 1.05 4.57 -1.99 -0.03 114.58 118.36 1si4 h GLU 101 Ca 0.34 0.00 -0.09 0.00 -1.18 0.00 0.00 59.36 58.44 1si4 h GLU 101 Cb 1.09 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.67 1si4 h GLU 101 CO -0.06 0.00 -0.42 -0.91 -1.18 0.00 0.00 179.01 176.44 1si4 h ASN 102 N 0.00 0.00 -0.42 1.04 2.35 -1.68 -2.55 115.58 114.32 1si4 h ASN 102 Ca 0.06 0.00 -0.11 0.00 -0.55 0.00 0.00 56.30 55.70 1si4 h ASN 102 Cb 0.33 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.68 1si4 h ASN 102 CO -0.00 0.42 -0.16 -0.26 -1.65 0.00 0.00 177.43 175.78 1si4 h PHE 103 N 0.00 1.01 -0.03 1.19 0.04 -1.15 -0.90 116.94 117.10 1si4 h PHE 103 Ca -0.00 -0.21 -0.00 0.00 2.80 0.00 0.00 57.97 60.55 1si4 h PHE 103 Cb 1.03 -0.25 -0.00 0.00 2.20 0.00 0.00 35.95 38.93 1si4 h PHE 103 CO 0.00 0.98 0.01 -0.09 -0.60 0.00 0.00 178.31 178.61 1si4 h ARG 104 N 0.79 0.04 -0.74 1.51 2.43 -1.49 -1.93 114.38 114.99 1si4 h ARG 104 Ca 0.12 -0.01 0.04 0.00 -0.81 0.00 0.00 59.98 59.32 1si4 h ARG 104 Cb 0.69 -0.01 -0.05 0.00 -0.42 0.00 0.00 29.97 30.19 1si4 h ARG 104 CO 0.05 0.25 0.46 -0.07 -1.51 0.00 0.00 179.97 179.15 1si4 h LEU 105 N -0.18 0.74 -0.74 3.80 3.38 -1.27 -1.96 115.31 119.08 1si4 h LEU 105 Ca 0.01 0.01 -0.08 0.00 0.09 0.00 0.00 57.88 57.90 1si4 h LEU 105 Cb 0.23 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.80 1si4 h LEU 105 CO 0.00 0.50 0.04 0.25 0.09 0.00 0.00 178.44 179.33 1si4 h LEU 106 N 0.88 0.97 -1.04 1.67 5.85 -1.02 -0.75 115.31 121.87 1si4 h LEU 106 Ca 0.31 -0.25 0.01 0.00 0.84 0.00 0.00 57.88 58.79 1si4 h LEU 106 Cb 0.07 -0.26 -0.05 0.00 0.37 0.00 0.00 40.66 40.79 1si4 h LEU 106 CO -0.13 1.00 0.65 1.23 -0.34 0.00 0.00 178.44 180.85 1si4 h GLY 107 N 1.02 1.37 1.13 3.75 0.00 -0.81 -0.68 103.07 108.84 1si4 h GLY 107 Ca 0.18 -0.51 -0.18 0.00 0.00 0.00 0.00 47.33 46.81 1si4 h GLY 107 CO 0.02 0.50 -0.53 3.43 0.00 0.00 0.00 176.54 179.97 1si4 h ASN 108 N 1.32 0.96 -0.76 0.19 -0.26 -1.03 -2.44 115.58 113.56 1si4 h ASN 108 Ca 0.36 -0.53 -0.05 0.00 -0.56 0.00 0.00 56.30 55.52 1si4 h ASN 108 Cb -0.15 -0.27 -0.03 0.00 -1.06 0.00 0.00 38.32 36.80 1si4 h ASN 108 CO -0.08 1.31 0.30 0.58 -1.06 0.00 0.00 177.43 178.48 1si4 h VAL 109 N 0.64 1.26 -0.51 2.81 2.07 -0.85 0.59 116.25 122.27 1si4 h VAL 109 Ca 0.01 -0.82 0.06 0.00 0.82 0.00 0.00 66.70 66.77 1si4 h VAL 109 Cb 1.14 0.36 -0.05 0.00 -1.52 0.00 0.00 31.29 31.22 1si4 h VAL 109 CO 0.12 0.33 0.22 0.25 0.02 0.00 0.00 177.57 178.51 1si4 h LEU 110 N 1.11 0.27 -0.11 2.57 5.85 -1.00 0.12 115.31 124.11 1si4 h LEU 110 Ca 0.25 0.05 0.03 0.00 0.84 0.00 0.00 57.88 59.05 1si4 h LEU 110 Cb 0.23 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.23 1si4 h LEU 110 CO -0.02 0.19 -0.07 0.58 -0.34 0.00 0.00 178.44 178.78 1si4 h VAL 111 N 0.42 0.79 -0.65 1.05 2.07 -0.71 0.10 116.25 119.32 1si4 h VAL 111 Ca 0.24 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.85 1si4 h VAL 111 Cb 0.21 0.79 -0.07 0.00 -1.52 0.00 0.00 31.29 30.69 1si4 h VAL 111 CO -0.21 0.00 0.28 0.00 0.02 0.00 0.00 177.57 177.67 1si4 h VAL 113 N 0.49 1.24 -0.73 0.00 2.07 0.05 0.63 116.25 120.01 1si4 h VAL 113 Ca 0.32 -0.58 -0.03 0.00 0.82 0.00 0.00 66.70 67.23 1si4 h VAL 113 Cb 0.37 0.09 -0.03 0.00 -1.52 0.00 0.00 31.29 30.20 1si4 h VAL 113 CO -0.29 0.27 0.34 -0.07 0.02 0.00 0.00 177.57 177.84 1si4 h LEU 114 N 1.18 0.96 -0.93 2.57 3.38 0.66 0.20 115.31 123.33 1si4 h LEU 114 Ca 0.30 -0.14 -0.08 0.00 0.09 0.00 0.00 57.88 58.05 1si4 h LEU 114 Cb 0.00 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.49 1si4 h LEU 114 CO -0.05 0.84 -0.08 0.00 0.09 0.00 0.00 178.44 179.23 1si4 h ALA 115 N 1.17 1.11 -0.18 1.53 0.00 -0.20 -1.06 119.26 121.63 1si4 h ALA 115 Ca 0.25 -0.29 -0.14 0.00 0.00 0.00 0.00 54.91 54.73 1si4 h ALA 115 Cb 0.13 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1si4 h ALA 115 CO -0.03 0.56 -0.45 -0.09 0.00 0.00 0.00 179.25 179.24 1si4 h ARG 116 N 0.63 0.61 0.00 0.00 2.43 -0.36 -1.98 114.38 115.72 1si4 h ARG 116 Ca 0.12 -0.42 0.00 0.00 -0.81 0.00 0.00 59.98 58.86 1si4 h ARG 116 Cb 0.52 0.06 0.00 0.00 -0.42 0.00 0.00 29.97 30.13 1si4 h ARG 116 CO 0.03 1.04 0.00 -0.91 -1.51 0.00 0.00 179.97 178.62 1si4 h ASN 117 N 0.28 0.00 -0.00 -3.80 4.21 -0.83 -3.37 115.58 112.07 1si4 h ASN 117 Ca -0.01 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.50 1si4 h ASN 117 Cb 1.06 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.26 1si4 h ASN 117 CO 0.10 0.00 -0.03 0.49 -1.29 0.00 0.00 177.43 176.70 1si4 n PHE 118 N -2.62 0.00 0.00 1.19 3.72 -0.41 -5.09 117.46 114.24 1si4 n PHE 118 Ca 0.05 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.45 1si4 n PHE 118 Cb 0.47 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.01 1si4 n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1si4 n GLY 119 N 0.82 3.39 0.35 1.37 0.00 -0.74 -2.57 105.19 107.81 1si4 n GLY 119 Ca 0.00 0.04 0.18 0.00 0.00 0.00 0.00 46.02 46.25 1si4 n GLY 119 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1si4 h LYS 120 N 0.00 0.00 -0.10 1.61 3.64 -1.99 -0.49 116.57 119.24 1si4 h LYS 120 Ca 0.00 0.00 -0.19 0.00 -1.27 0.00 0.00 60.65 59.19 1si4 h LYS 120 Cb 0.00 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1si4 h LYS 120 CO 0.00 0.00 -0.72 0.93 -2.27 0.00 0.00 179.45 177.39 1si4 h GLU 121 N 0.00 0.48 -4.90 1.90 5.08 -1.91 -3.33 114.58 111.91 1si4 h GLU 121 Ca 0.09 -0.38 -0.64 0.00 -1.00 0.00 0.00 59.36 57.42 1si4 h GLU 121 Cb 0.66 0.08 -0.04 0.00 0.50 0.00 0.00 28.75 29.95 1si4 h GLU 121 CO -0.00 1.01 2.42 0.34 -1.00 0.00 0.00 179.01 181.79 1si4 n PHE 122 N -3.87 3.56 -1.39 4.33 7.35 -0.19 -4.85 117.46 122.40 1si4 n PHE 122 Ca -0.05 -2.55 -0.29 0.00 -0.76 0.00 0.00 57.45 53.80 1si4 n PHE 122 Cb 0.70 -2.46 0.14 0.00 0.35 0.00 0.00 39.48 38.21 1si4 n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1si4 s THR 123 N 4.85 2.25 0.51 -2.13 -4.23 -1.25 -4.76 115.64 110.89 1si4 s THR 123 Ca 0.54 0.08 0.20 0.00 -1.18 0.00 0.00 61.69 61.33 1si4 s THR 123 Cb 0.09 -2.73 0.27 0.00 1.34 0.00 0.00 72.50 71.47 1si4 s THR 123 CO 0.03 -0.11 2.13 -0.65 -0.54 0.00 0.00 174.62 175.49 1si4 h PRO 124 N -1.56 0.00 -0.07 3.99 0.11 -1.93 0.20 132.00 132.74 1si4 h PRO 124 Ca -0.51 0.00 -0.23 0.00 0.11 0.00 0.00 66.00 65.37 1si4 h PRO 124 Cb 1.32 0.00 0.02 0.00 0.11 0.00 0.00 31.00 32.44 1si4 h PRO 124 CO 0.59 0.05 -0.84 1.96 -0.21 0.00 0.00 178.00 179.55 1si4 h GLN 125 N 0.00 0.69 -0.40 1.05 7.50 -1.97 -1.76 115.11 120.22 1si4 h GLN 125 Ca -0.00 -0.65 -0.02 0.00 0.50 0.00 0.00 58.65 58.48 1si4 h GLN 125 Cb 0.10 0.16 -0.02 0.00 0.05 0.00 0.00 27.48 27.78 1si4 h GLN 125 CO 0.01 1.25 0.19 1.98 -1.50 0.00 0.00 178.83 180.75 1si4 h MET 126 N 0.36 0.58 -0.33 1.46 4.05 -1.69 -1.52 114.93 117.84 1si4 h MET 126 Ca -0.09 -0.09 -0.02 0.00 -0.28 0.00 0.00 59.70 59.23 1si4 h MET 126 Cb 1.50 -0.10 -0.01 0.00 -0.80 0.00 0.00 31.60 32.18 1si4 h MET 126 CO 0.17 0.52 0.14 0.37 0.23 0.00 0.00 176.91 178.34 1si4 h GLN 127 N 0.51 0.49 -0.55 0.39 4.15 -1.00 -1.24 115.11 117.85 1si4 h GLN 127 Ca 0.14 -0.08 0.09 0.00 0.77 0.00 0.00 58.65 59.56 1si4 h GLN 127 Cb 0.14 -0.08 -0.07 0.00 0.21 0.00 0.00 27.48 27.67 1si4 h GLN 127 CO -0.02 0.48 0.16 0.00 -1.93 0.00 0.00 178.83 177.52 1si4 h ALA 128 N 0.99 0.67 -0.58 3.38 0.00 -1.09 0.18 119.26 122.81 1si4 h ALA 128 Ca 0.11 0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.10 1si4 h ALA 128 Cb 0.16 0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.03 1si4 h ALA 128 CO -0.01 -0.25 0.28 0.00 0.00 0.00 0.00 179.25 179.27 1si4 h ALA 129 N 1.40 0.74 0.00 0.00 0.00 -1.00 -2.69 119.26 117.71 1si4 h ALA 129 Ca 0.28 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 55.01 1si4 h ALA 129 Cb 0.36 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 1si4 h ALA 129 CO -0.32 0.30 -0.25 1.88 0.00 0.00 0.00 179.25 180.86 1si4 h TYR 130 N 0.78 0.00 -0.24 0.00 0.05 -0.05 -2.98 116.97 114.52 1si4 h TYR 130 Ca 0.20 0.00 -0.14 0.00 0.05 0.00 0.00 58.73 58.84 1si4 h TYR 130 Cb 0.11 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 37.84 1si4 h TYR 130 CO -0.00 0.25 -0.42 1.96 -1.05 0.00 0.00 178.16 178.90 1si4 h GLN 131 N 0.00 0.58 -0.17 4.88 1.08 -0.35 -1.97 115.11 119.16 1si4 h GLN 131 Ca -0.00 -0.30 -0.08 0.00 -1.45 0.00 0.00 58.65 56.82 1si4 h GLN 131 Cb 0.70 0.01 -0.01 0.00 -0.05 0.00 0.00 27.48 28.12 1si4 h GLN 131 CO 0.03 0.89 -0.25 0.87 -0.95 0.00 0.00 178.83 179.43 1si4 h LYS 132 N 0.47 0.30 0.44 1.46 1.57 -1.43 -1.92 116.57 117.47 1si4 h LYS 132 Ca 0.04 -0.10 -0.02 0.00 -1.87 0.00 0.00 60.65 58.69 1si4 h LYS 132 Cb 0.93 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.22 1si4 h LYS 132 CO 0.08 0.54 -0.21 0.28 -0.57 0.00 0.00 179.45 179.56 1si4 h VAL 133 N 0.27 0.35 -0.93 0.50 2.07 -1.40 -1.30 116.25 115.81 1si4 h VAL 133 Ca 0.04 -0.56 0.02 0.00 0.82 0.00 0.00 66.70 67.03 1si4 h VAL 133 Cb 0.59 0.52 -0.05 0.00 -1.52 0.00 0.00 31.29 30.83 1si4 h VAL 133 CO 0.04 0.07 0.61 -0.37 0.02 0.00 0.00 177.57 177.93 1si4 h VAL 134 N -1.01 1.19 -0.30 2.57 -1.51 -1.37 0.42 116.25 116.25 1si4 h VAL 134 Ca -0.06 -0.41 -0.06 0.00 -1.23 0.00 0.00 66.70 64.94 1si4 h VAL 134 Cb 0.56 -0.12 -0.02 0.00 -2.13 0.00 0.00 31.29 29.59 1si4 h VAL 134 CO 0.10 0.22 -0.07 0.00 -1.23 0.00 0.00 177.57 176.59 1si4 h ALA 135 N 1.36 1.33 -0.50 5.19 0.00 -1.42 0.44 119.26 125.66 1si4 h ALA 135 Ca 0.36 -0.23 -0.10 0.00 0.00 0.00 0.00 54.91 54.93 1si4 h ALA 135 Cb -0.06 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 1si4 h ALA 135 CO -0.10 0.45 -0.09 0.78 0.00 0.00 0.00 179.25 180.29 1si4 h GLY 136 N 0.87 0.98 1.29 0.00 0.00 0.49 -0.01 103.07 106.68 1si4 h GLY 136 Ca 0.09 -0.75 -0.23 0.00 0.00 0.00 0.00 47.33 46.45 1si4 h GLY 136 CO 0.02 0.69 -0.84 -2.08 0.00 0.00 0.00 176.54 174.33 1si4 h VAL 137 N 0.81 1.30 -0.39 4.60 2.07 0.72 -2.50 116.25 122.87 1si4 h VAL 137 Ca 0.14 -2.09 -0.14 0.00 0.82 0.00 0.00 66.70 65.43 1si4 h VAL 137 Cb 0.61 2.11 -0.01 0.00 -1.52 0.00 0.00 31.29 32.48 1si4 h VAL 137 CO 0.04 0.65 -0.30 0.00 0.02 0.00 0.00 177.57 177.98 1si4 h ALA 138 N 0.61 0.73 -0.64 1.67 0.00 -0.05 -2.15 119.26 119.43 1si4 h ALA 138 Ca -0.07 -0.41 -0.08 0.00 0.00 0.00 0.00 54.91 54.35 1si4 h ALA 138 Cb 1.46 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 19.09 1si4 h ALA 138 CO 0.16 0.66 0.10 -0.97 0.00 0.00 0.00 179.25 179.20 1si4 h ASN 139 N 0.72 1.01 -0.66 0.00 -0.73 -1.01 -1.49 115.58 113.43 1si4 h ASN 139 Ca 0.08 -0.24 -0.06 0.00 1.87 0.00 0.00 56.30 57.95 1si4 h ASN 139 Cb 0.85 -0.27 -0.03 0.00 0.27 0.00 0.00 38.32 39.15 1si4 h ASN 139 CO 0.07 1.01 0.16 0.00 -0.37 0.00 0.00 177.43 178.30 1si4 h ALA 140 N 1.11 0.87 0.00 1.57 0.00 -1.28 -2.42 119.26 119.10 1si4 h ALA 140 Ca 0.20 -0.24 -0.09 0.00 0.00 0.00 0.00 54.91 54.78 1si4 h ALA 140 Cb 0.43 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 1si4 h ALA 140 CO 0.01 0.58 -0.42 -0.07 0.00 0.00 0.00 179.25 179.35 1si4 h LEU 141 N 0.98 0.00 -0.29 0.00 3.38 -1.18 -3.01 115.31 115.19 1si4 h LEU 141 Ca 0.21 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.18 1si4 h LEU 141 Cb 0.36 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.11 1si4 h LEU 141 CO 0.00 0.42 -0.17 0.00 0.09 0.00 0.00 178.44 178.79 1si4 n ALA 142 N -2.34 2.88 -0.29 1.53 0.00 -0.58 -4.37 120.51 117.33 1si4 n ALA 142 Ca -0.01 -0.30 0.11 0.00 0.00 0.00 0.00 53.44 53.24 1si4 n ALA 142 Cb 0.51 -1.27 0.26 0.00 0.00 0.00 0.00 19.45 18.96 1si4 n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1si4 h HIS 143 N 0.70 0.32 -0.06 0.00 6.17 -1.30 0.16 115.15 121.14 1si4 h HIS 143 Ca 0.00 0.05 0.02 0.00 0.71 0.00 0.00 60.37 61.15 1si4 h HIS 143 Cb 0.41 -0.01 -0.00 0.00 2.52 0.00 0.00 27.41 30.34 1si4 h HIS 143 CO 0.00 -0.19 0.41 0.87 0.71 0.00 0.00 177.93 179.73 1si4 h LYS 144 N 0.22 0.00 0.03 5.26 1.79 -1.84 0.50 116.57 122.53 1si4 h LYS 144 Ca 0.52 0.00 -0.31 0.00 -2.18 0.00 0.00 60.65 58.68 1si4 h LYS 144 Cb 1.02 0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 31.63 1si4 h LYS 144 CO -0.63 0.00 -1.81 0.66 -1.08 0.00 0.00 179.45 176.59 1si4 n TYR 145 N -2.96 1.04 0.84 -1.35 4.01 0.55 -5.05 117.16 114.24 1si4 n TYR 145 Ca -0.00 0.32 0.07 0.00 -0.16 0.00 0.00 57.90 58.13 1si4 n TYR 145 Cb 0.47 -1.17 0.40 0.00 -0.31 0.00 0.00 39.34 38.72 1si4 n TYR 145 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12