#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qi8 s LEU 2 N 0.00 4.34 0.69 4.03 1.43 -1.26 -5.05 118.68 122.85 1qi8 s LEU 2 Ca 0.00 1.17 -0.08 0.00 -1.03 0.00 0.00 54.13 54.19 1qi8 s LEU 2 Cb 0.00 -3.03 0.04 0.00 0.03 0.00 0.00 46.19 43.23 1qi8 s LEU 2 CO 0.00 -0.06 1.02 -0.94 0.23 0.00 0.00 176.35 176.59 1qi8 s SER 3 N 0.58 5.06 0.24 2.29 1.04 -1.26 -4.92 113.70 116.74 1qi8 s SER 3 Ca 0.35 0.66 -0.07 0.00 0.48 0.00 0.00 55.95 57.37 1qi8 s SER 3 Cb -0.18 -1.40 0.23 0.00 0.10 0.00 0.00 66.02 64.78 1qi8 s SER 3 CO 0.18 -1.46 1.92 -0.65 0.98 0.00 0.00 173.24 174.20 1qi8 h PRO 4 N -0.55 1.25 -0.77 4.02 0.11 -2.00 -1.40 132.00 132.66 1qi8 h PRO 4 Ca -0.45 -0.08 -0.03 0.00 0.11 0.00 0.00 66.00 65.55 1qi8 h PRO 4 Cb 1.29 -0.28 -0.03 0.00 0.11 0.00 0.00 31.00 32.09 1qi8 h PRO 4 CO 0.62 0.83 0.34 0.00 -0.21 0.00 0.00 178.00 179.58 1qi8 h ALA 5 N 1.35 0.99 -0.53 -0.75 0.00 -2.00 -2.26 119.26 116.06 1qi8 h ALA 5 Ca 0.35 -0.17 0.04 0.00 0.00 0.00 0.00 54.91 55.12 1qi8 h ALA 5 Cb -0.15 -0.30 -0.04 0.00 0.00 0.00 0.00 17.79 17.30 1qi8 h ALA 5 CO -0.07 0.58 0.30 -0.44 0.00 0.00 0.00 179.25 179.61 1qi8 h ASP 6 N 1.09 0.45 -0.76 0.00 3.32 -1.67 -0.91 116.42 117.95 1qi8 h ASP 6 Ca 0.26 0.02 0.05 0.00 0.02 0.00 0.00 57.03 57.37 1qi8 h ASP 6 Cb 0.16 -0.07 -0.05 0.00 0.22 0.00 0.00 39.33 39.58 1qi8 h ASP 6 CO -0.03 0.31 0.47 0.11 -1.72 0.00 0.00 179.24 178.39 1qi8 h LYS 7 N 0.58 0.86 -0.69 3.56 1.57 -1.06 0.04 116.57 121.42 1qi8 h LYS 7 Ca 0.22 -0.05 -0.04 0.00 -1.87 0.00 0.00 60.65 58.91 1qi8 h LYS 7 Cb 0.08 -0.19 -0.03 0.00 0.08 0.00 0.00 32.23 32.17 1qi8 h LYS 7 CO -0.13 0.57 0.27 1.15 -0.57 0.00 0.00 179.45 180.74 1qi8 h THR 8 N 0.89 1.25 -0.52 -0.16 2.02 -0.98 -1.57 112.91 113.84 1qi8 h THR 8 Ca 0.32 -0.79 -0.04 0.00 0.77 0.00 0.00 66.41 66.68 1qi8 h THR 8 Cb 0.10 0.46 -0.02 0.00 -1.74 0.00 0.00 68.15 66.95 1qi8 h THR 8 CO -0.14 0.31 0.17 0.78 0.37 0.00 0.00 175.52 177.00 1qi8 h ASN 9 N 0.99 0.75 -0.36 4.18 2.35 -0.46 -1.94 115.58 121.09 1qi8 h ASN 9 Ca 0.23 -0.20 -0.07 0.00 -0.55 0.00 0.00 56.30 55.71 1qi8 h ASN 9 Cb 0.22 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.39 1qi8 h ASN 9 CO -0.02 0.75 -0.05 0.58 -1.65 0.00 0.00 177.43 177.05 1qi8 h VAL 10 N 0.71 1.27 -0.62 2.81 2.07 -0.86 -1.74 116.25 119.89 1qi8 h VAL 10 Ca 0.17 -1.09 -0.02 0.00 0.82 0.00 0.00 66.70 66.59 1qi8 h VAL 10 Cb 0.27 1.24 -0.03 0.00 -1.52 0.00 0.00 31.29 31.25 1qi8 h VAL 10 CO -0.01 0.36 0.32 0.11 0.02 0.00 0.00 177.57 178.38 1qi8 h LYS 11 N 0.48 0.86 -0.10 1.57 1.57 -1.18 0.58 116.57 120.35 1qi8 h LYS 11 Ca 0.10 -0.10 -0.02 0.00 -1.87 0.00 0.00 60.65 58.76 1qi8 h LYS 11 Cb 0.54 -0.17 -0.00 0.00 0.08 0.00 0.00 32.23 32.67 1qi8 h LYS 11 CO 0.03 0.64 -0.01 0.00 -0.57 0.00 0.00 179.45 179.54 1qi8 h ALA 12 N 1.49 0.14 -0.41 3.86 0.00 -1.23 -1.26 119.26 121.84 1qi8 h ALA 12 Ca 0.22 -0.20 -0.09 0.00 0.00 0.00 0.00 54.91 54.84 1qi8 h ALA 12 Cb 0.05 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1qi8 h ALA 12 CO -0.03 -0.15 -0.08 0.00 0.00 0.00 0.00 179.25 178.98 1qi8 h ALA 13 N 0.71 0.57 -0.16 0.00 0.00 -1.06 -2.27 119.26 117.05 1qi8 h ALA 13 Ca 0.03 -0.31 -0.11 0.00 0.00 0.00 0.00 54.91 54.52 1qi8 h ALA 13 Cb 0.39 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1qi8 h ALA 13 CO 0.01 0.42 -0.36 2.35 0.00 0.00 0.00 179.25 181.67 1qi8 h TRP 14 N 0.60 0.40 -0.88 0.00 2.91 -0.90 -1.99 115.95 116.08 1qi8 h TRP 14 Ca 0.11 -0.10 0.01 0.00 1.13 0.00 0.00 58.89 60.03 1qi8 h TRP 14 Cb 0.60 -0.09 -0.04 0.00 -0.51 0.00 0.00 29.16 29.11 1qi8 h TRP 14 CO 0.05 0.66 0.57 0.78 -1.03 0.00 0.00 178.44 179.47 1qi8 h GLY 15 N 1.13 1.25 2.00 2.65 0.00 -1.04 -1.74 103.07 107.32 1qi8 h GLY 15 Ca 0.03 -0.48 0.00 0.00 0.00 0.00 0.00 47.33 46.89 1qi8 h GLY 15 CO 0.06 0.47 0.00 0.28 0.00 0.00 0.00 176.54 177.35 1qi8 n LYS 16 N -4.39 0.18 -0.06 4.80 4.01 -0.80 -2.25 118.16 119.65 1qi8 n LYS 16 Ca 0.10 0.23 -0.14 0.00 -0.51 0.00 0.00 58.31 57.99 1qi8 n LYS 16 Cb 0.03 -1.75 -0.06 0.00 -0.51 0.00 0.00 35.03 32.74 1qi8 n LYS 16 CO 0.00 0.00 0.00 0.28 -1.11 0.00 0.00 177.40 176.57 1qi8 h VAL 17 N 0.00 1.34 0.00 -0.18 2.07 -0.84 -3.47 116.25 115.16 1qi8 h VAL 17 Ca 0.00 -1.60 0.00 0.00 0.82 0.00 0.00 66.70 65.92 1qi8 h VAL 17 Cb 0.57 1.89 0.00 0.00 -1.52 0.00 0.00 31.29 32.23 1qi8 h VAL 17 CO 0.00 0.49 0.00 0.61 0.02 0.00 0.00 177.57 178.69 1qi8 n GLY 18 N 0.40 3.27 0.00 2.17 0.00 -0.91 -1.52 105.19 108.60 1qi8 n GLY 18 Ca -0.06 -0.02 0.09 0.00 0.00 0.00 0.00 46.02 46.03 1qi8 n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qi8 n ALA 19 N 10.35 1.92 1.50 4.61 0.00 -1.26 -2.84 120.51 134.78 1qi8 n ALA 19 Ca 0.00 -0.07 0.12 0.00 0.00 0.00 0.00 53.44 53.49 1qi8 n ALA 19 Cb 0.00 -1.32 0.50 0.00 0.00 0.00 0.00 19.45 18.64 1qi8 n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1qi8 n HIS 20 N -1.46 0.10 -0.19 0.00 8.25 -0.57 -4.49 115.22 116.86 1qi8 n HIS 20 Ca 0.06 -0.05 0.00 0.00 -0.26 0.00 0.00 57.72 57.47 1qi8 n HIS 20 Cb 0.21 0.00 0.10 0.00 1.12 0.00 0.00 29.99 31.43 1qi8 n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1qi8 h ALA 21 N 4.06 0.70 -0.67 -1.41 0.00 -1.66 -1.60 119.26 118.67 1qi8 h ALA 21 Ca 0.00 0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 1qi8 h ALA 21 Cb 0.37 0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.29 1qi8 h ALA 21 CO 0.00 -0.30 0.19 0.78 0.00 0.00 0.00 179.25 179.92 1qi8 h GLY 22 N 0.27 1.12 1.03 0.00 0.00 -1.81 0.49 103.07 104.17 1qi8 h GLY 22 Ca 0.31 -0.66 -0.05 0.00 0.00 0.00 0.00 47.33 46.92 1qi8 h GLY 22 CO -0.39 0.62 0.21 -2.09 0.00 0.00 0.00 176.54 174.89 1qi8 h GLU 23 N 1.00 1.04 -0.44 4.80 4.81 -1.78 -1.92 114.58 122.10 1qi8 h GLU 23 Ca 0.22 -0.22 -0.14 0.00 -0.13 0.00 0.00 59.36 59.08 1qi8 h GLU 23 Cb 0.31 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.53 1qi8 h GLU 23 CO -0.00 0.91 -0.28 1.88 -0.73 0.00 0.00 179.01 180.79 1qi8 h TYR 24 N 0.98 1.13 -0.76 0.92 -1.99 -0.98 -1.27 116.97 115.00 1qi8 h TYR 24 Ca 0.22 -0.30 0.04 0.00 2.00 0.00 0.00 58.73 60.69 1qi8 h TYR 24 Cb 0.30 -0.25 -0.05 0.00 2.00 0.00 0.00 36.73 38.72 1qi8 h TYR 24 CO 0.02 1.13 0.47 0.78 -0.00 0.00 0.00 178.16 180.56 1qi8 h GLY 25 N 0.81 1.11 1.20 3.88 0.00 -0.75 -0.66 103.07 108.66 1qi8 h GLY 25 Ca 0.09 -0.35 -0.12 0.00 0.00 0.00 0.00 47.33 46.95 1qi8 h GLY 25 CO 0.08 0.28 -0.18 0.00 0.00 0.00 0.00 176.54 176.71 1qi8 h ALA 26 N 1.34 0.79 -0.40 3.60 0.00 -1.08 -2.41 119.26 121.10 1qi8 h ALA 26 Ca 0.31 -0.37 -0.07 0.00 0.00 0.00 0.00 54.91 54.78 1qi8 h ALA 26 Cb 0.07 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 1qi8 h ALA 26 CO -0.13 0.66 -0.06 1.49 0.00 0.00 0.00 179.25 181.21 1qi8 h GLU 27 N 0.80 0.67 -0.64 0.00 4.81 -1.02 -1.52 114.58 117.68 1qi8 h GLU 27 Ca 0.11 -0.19 -0.05 0.00 -0.13 0.00 0.00 59.36 59.11 1qi8 h GLU 27 Cb 0.73 -0.07 -0.03 0.00 0.63 0.00 0.00 28.75 30.01 1qi8 h GLU 27 CO 0.06 0.72 0.20 0.00 -0.73 0.00 0.00 179.01 179.27 1qi8 h ALA 28 N 1.32 0.84 -0.41 2.92 0.00 -0.93 -0.02 119.26 122.98 1qi8 h ALA 28 Ca 0.12 -0.21 -0.05 0.00 0.00 0.00 0.00 54.91 54.77 1qi8 h ALA 28 Cb 0.47 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1qi8 h ALA 28 CO 0.02 0.51 0.04 1.88 0.00 0.00 0.00 179.25 181.71 1qi8 h TYR 29 N 0.92 0.75 -0.79 0.00 -1.99 -1.19 -1.53 116.97 113.15 1qi8 h TYR 29 Ca 0.21 -0.11 0.04 0.00 2.00 0.00 0.00 58.73 60.87 1qi8 h TYR 29 Cb 0.29 -0.20 -0.05 0.00 2.00 0.00 0.00 36.73 38.76 1qi8 h TYR 29 CO 0.02 0.74 0.49 1.49 -0.00 0.00 0.00 178.16 180.90 1qi8 h GLU 30 N 0.54 0.91 -0.60 4.88 4.81 -0.89 -0.74 114.58 123.50 1qi8 h GLU 30 Ca 0.12 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.30 1qi8 h GLU 30 Cb 0.41 -0.21 -0.03 0.00 0.63 0.00 0.00 28.75 29.56 1qi8 h GLU 30 CO 0.01 0.60 0.39 0.00 -0.73 0.00 0.00 179.01 179.29 1qi8 h ARG 31 N 0.94 0.79 -0.60 1.92 3.08 -0.95 -2.54 114.38 117.02 1qi8 h ARG 31 Ca 0.33 -0.05 -0.09 0.00 0.07 0.00 0.00 59.98 60.23 1qi8 h ARG 31 Cb 0.07 -0.18 -0.02 0.00 0.08 0.00 0.00 29.97 29.92 1qi8 h ARG 31 CO -0.13 0.54 0.02 1.98 -1.07 0.00 0.00 179.97 181.30 1qi8 h MET 32 N 0.81 1.04 -0.19 0.04 4.05 -0.67 -1.67 114.93 118.34 1qi8 h MET 32 Ca 0.22 -0.31 -0.05 0.00 -0.28 0.00 0.00 59.70 59.27 1qi8 h MET 32 Cb -0.08 -0.10 -0.01 0.00 -0.80 0.00 0.00 31.60 30.60 1qi8 h MET 32 CO -0.05 1.00 -0.11 0.74 0.23 0.00 0.00 176.91 178.72 1qi8 h PHE 33 N 0.95 0.31 0.17 1.39 0.04 -1.04 0.12 116.94 118.89 1qi8 h PHE 33 Ca 0.17 -0.04 -0.25 0.00 2.80 0.00 0.00 57.97 60.66 1qi8 h PHE 33 Cb 0.53 -0.09 0.02 0.00 2.20 0.00 0.00 35.95 38.61 1qi8 h PHE 33 CO 0.04 0.42 -1.15 -0.07 -0.60 0.00 0.00 178.31 176.94 1qi8 h LEU 34 N 0.29 0.57 -0.20 1.54 3.38 -1.33 -3.30 115.31 116.26 1qi8 h LEU 34 Ca 0.06 -0.93 -0.21 0.00 0.09 0.00 0.00 57.88 56.89 1qi8 h LEU 34 Cb 0.38 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.94 1qi8 h LEU 34 CO 0.02 1.54 -0.94 0.28 0.09 0.00 0.00 178.44 179.44 1qi8 h SER 35 N -0.19 0.32 -2.55 -0.43 0.02 -1.24 -3.39 113.55 106.08 1qi8 h SER 35 Ca -0.21 -0.27 -0.60 0.00 -0.84 0.00 0.00 61.79 59.87 1qi8 h SER 35 Cb 1.84 -0.10 -0.40 0.00 0.14 0.00 0.00 62.40 63.88 1qi8 h SER 35 CO 0.17 1.09 -0.83 0.49 -1.14 0.00 0.00 176.83 176.62 1qi8 n PHE 36 N -3.65 0.85 0.31 3.45 3.72 0.02 -4.99 117.46 117.17 1qi8 n PHE 36 Ca -0.05 -3.73 0.19 0.00 -0.05 0.00 0.00 57.45 53.82 1qi8 n PHE 36 Cb 0.84 -0.15 1.02 0.00 -0.94 0.00 0.00 39.48 40.25 1qi8 n PHE 36 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1qi8 h PRO 37 N 5.28 0.00 0.00 -1.08 0.13 -1.74 -0.68 132.00 133.91 1qi8 h PRO 37 Ca 0.20 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.33 1qi8 h PRO 37 Cb 0.84 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.97 1qi8 h PRO 37 CO 0.53 0.02 0.00 1.79 -0.23 0.00 0.00 178.00 180.11 1qi8 h THR 38 N 0.00 0.00 0.00 1.56 1.35 -1.92 -2.27 112.91 111.64 1qi8 h THR 38 Ca -0.00 -0.18 0.00 0.00 -0.55 0.00 0.00 66.41 65.68 1qi8 h THR 38 Cb 0.14 1.12 0.00 0.00 -1.73 0.00 0.00 68.15 67.68 1qi8 h THR 38 CO 0.00 0.00 0.00 0.71 -0.25 0.00 0.00 175.52 175.98 1qi8 h THR 39 N 0.00 0.00 0.00 6.82 1.35 -1.44 -2.50 112.91 117.14 1qi8 h THR 39 Ca 0.00 -0.26 0.00 0.00 -0.55 0.00 0.00 66.41 65.60 1qi8 h THR 39 Cb 0.19 1.03 0.00 0.00 -1.73 0.00 0.00 68.15 67.64 1qi8 h THR 39 CO 0.00 0.00 0.00 0.29 -0.25 0.00 0.00 175.52 175.56 1qi8 n LYS 40 N -2.37 0.15 0.27 4.72 5.02 -0.85 -2.51 118.16 122.59 1qi8 n LYS 40 Ca 0.02 0.37 0.18 0.00 -2.02 0.00 0.00 58.31 56.85 1qi8 n LYS 40 Cb 0.23 -1.78 0.79 0.00 -0.02 0.00 0.00 35.03 34.25 1qi8 n LYS 40 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 1qi8 h THR 41 N 0.00 0.00 -0.01 -0.18 1.35 -1.63 -1.93 112.91 110.50 1qi8 h THR 41 Ca 0.00 -0.32 0.00 0.00 -0.55 0.00 0.00 66.41 65.54 1qi8 h THR 41 Cb 0.36 1.25 0.00 0.00 -1.73 0.00 0.00 68.15 68.02 1qi8 h THR 41 CO 0.00 0.00 -0.20 -1.22 -0.25 0.00 0.00 175.52 173.85 1qi8 n TYR 42 N -2.91 0.00 -2.53 4.73 4.01 -1.04 -4.39 117.16 115.02 1qi8 n TYR 42 Ca -0.00 0.00 -0.20 0.00 -0.16 0.00 0.00 57.90 57.54 1qi8 n TYR 42 Cb 0.22 -0.10 0.01 0.00 -0.31 0.00 0.00 39.34 39.17 1qi8 n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1qi8 n PHE 43 N -0.48 2.55 0.39 -0.72 3.72 -0.73 -4.84 117.46 117.36 1qi8 n PHE 43 Ca 0.14 -2.95 0.14 0.00 -0.05 0.00 0.00 57.45 54.72 1qi8 n PHE 43 Cb 0.35 -0.20 0.50 0.00 -0.94 0.00 0.00 39.48 39.19 1qi8 n PHE 43 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1qi8 h PRO 44 N 2.71 0.00 -0.03 -1.08 0.13 -1.77 -2.66 132.00 129.31 1qi8 h PRO 44 Ca 0.15 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.28 1qi8 h PRO 44 Cb 1.04 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.17 1qi8 h PRO 44 CO 0.71 0.00 0.00 -2.39 -0.23 0.00 0.00 178.00 176.09 1qi8 n HIS 45 N -2.54 0.02 -3.94 1.56 1.44 -1.26 -4.92 115.22 105.58 1qi8 n HIS 45 Ca 0.03 -0.01 -0.34 0.00 -2.01 0.00 0.00 57.72 55.38 1qi8 n HIS 45 Cb 0.31 0.00 -0.06 0.00 0.12 0.00 0.00 29.99 30.37 1qi8 n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1qi8 s PHE 46 N -1.98 3.52 -0.43 -1.40 0.40 -1.00 -5.07 117.98 112.02 1qi8 s PHE 46 Ca 0.38 0.39 -0.29 0.00 -0.60 0.00 0.00 56.93 56.81 1qi8 s PHE 46 Cb 0.21 -1.85 0.02 0.00 0.51 0.00 0.00 43.02 41.91 1qi8 s PHE 46 CO 0.33 0.66 1.15 0.34 0.70 0.00 0.00 175.22 178.40 1qi8 s ASP 47 N -1.59 6.67 -0.02 1.36 -1.08 -1.26 -4.89 116.67 115.86 1qi8 s ASP 47 Ca 0.22 0.64 0.16 0.00 -0.52 0.00 0.00 52.55 53.05 1qi8 s ASP 47 Cb -0.12 -2.55 0.48 0.00 -1.46 0.00 0.00 42.92 39.27 1qi8 s ASP 47 CO 0.13 -1.19 1.39 0.18 0.52 0.00 0.00 175.17 176.20 1qi8 n LEU 48 N 7.71 3.02 -4.76 -1.34 4.77 -1.26 -4.56 117.00 120.58 1qi8 n LEU 48 Ca 0.12 -1.51 -0.33 0.00 -0.03 0.00 0.00 56.01 54.26 1qi8 n LEU 48 Cb 0.48 -0.39 0.06 0.00 -2.33 0.00 0.00 43.42 41.25 1qi8 n LEU 48 CO 0.69 0.69 0.75 -0.94 -1.33 0.00 0.00 177.39 177.25 1qi8 s SER 49 N -0.95 4.83 0.11 -1.43 1.04 -1.26 -4.88 113.70 111.16 1qi8 s SER 49 Ca 0.36 2.10 -0.34 0.00 0.48 0.00 0.00 55.95 58.54 1qi8 s SER 49 Cb 0.20 -2.56 -0.14 0.00 0.10 0.00 0.00 66.02 63.62 1qi8 s SER 49 CO 0.23 -1.82 1.59 1.57 0.98 0.00 0.00 173.24 175.78 1qi8 n HIS 50 N -2.53 2.17 -0.93 5.02 -0.00 -1.26 -2.10 115.22 115.59 1qi8 n HIS 50 Ca 0.11 0.29 0.00 0.00 0.46 0.00 0.00 57.72 58.58 1qi8 n HIS 50 Cb 0.52 -2.53 0.00 0.00 -0.12 0.00 0.00 29.99 27.86 1qi8 n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1qi8 n GLY 51 N 3.43 0.50 3.75 1.57 0.00 -1.26 -5.02 105.19 108.15 1qi8 n GLY 51 Ca 0.18 -0.35 -0.36 0.00 0.00 0.00 0.00 46.02 45.48 1qi8 n GLY 51 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1qi8 s SER 52 N -2.32 5.02 0.36 1.61 1.04 -0.89 -4.81 113.70 113.70 1qi8 s SER 52 Ca 0.00 2.49 0.06 0.00 0.48 0.00 0.00 55.95 58.98 1qi8 s SER 52 Cb 0.00 -2.61 0.68 0.00 0.10 0.00 0.00 66.02 64.20 1qi8 s SER 52 CO 0.00 -1.72 1.91 0.00 0.98 0.00 0.00 173.24 174.42 1qi8 h ALA 53 N 0.83 1.46 -0.39 5.32 0.00 -1.92 -0.39 119.26 124.16 1qi8 h ALA 53 Ca -0.51 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.21 1qi8 h ALA 53 Cb 1.31 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.94 1qi8 h ALA 53 CO 0.55 0.39 0.15 1.96 0.00 0.00 0.00 179.25 182.29 1qi8 h GLN 54 N 0.46 0.60 -0.38 0.00 4.20 -1.90 0.74 115.11 118.83 1qi8 h GLN 54 Ca 0.10 -0.12 -0.15 0.00 0.06 0.00 0.00 58.65 58.55 1qi8 h GLN 54 Cb 0.27 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 27.95 1qi8 h GLN 54 CO 0.01 0.58 -0.34 0.28 -0.67 0.00 0.00 178.83 178.68 1qi8 h VAL 55 N 0.49 1.28 -0.71 -0.54 2.07 -1.67 -1.34 116.25 115.83 1qi8 h VAL 55 Ca 0.13 -1.51 -0.05 0.00 0.82 0.00 0.00 66.70 66.09 1qi8 h VAL 55 Cb 0.21 1.35 -0.03 0.00 -1.52 0.00 0.00 31.29 31.30 1qi8 h VAL 55 CO -0.01 0.50 0.22 0.11 0.02 0.00 0.00 177.57 178.42 1qi8 h LYS 56 N 0.72 1.08 -0.64 1.57 1.57 -0.98 -0.53 116.57 119.36 1qi8 h LYS 56 Ca 0.07 -0.22 -0.09 0.00 -1.87 0.00 0.00 60.65 58.54 1qi8 h LYS 56 Cb 0.91 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 33.03 1qi8 h LYS 56 CO 0.08 0.92 0.05 0.78 -0.57 0.00 0.00 179.45 180.71 1qi8 h GLY 57 N 1.09 1.18 0.97 3.86 0.00 -0.67 -2.15 103.07 107.35 1qi8 h GLY 57 Ca 0.23 -0.83 -0.02 0.00 0.00 0.00 0.00 47.33 46.71 1qi8 h GLY 57 CO -0.01 0.76 0.23 -1.61 0.00 0.00 0.00 176.54 175.91 1qi8 h GLN 58 N 1.01 0.72 -0.41 4.80 5.75 -0.88 -1.46 115.11 124.65 1qi8 h GLN 58 Ca 0.19 -0.12 0.07 0.00 -0.15 0.00 0.00 58.65 58.65 1qi8 h GLN 58 Cb 0.51 -0.13 -0.07 0.00 1.07 0.00 0.00 27.48 28.87 1qi8 h GLN 58 CO 0.02 0.62 0.01 0.78 -2.65 0.00 0.00 178.83 177.61 1qi8 h GLY 59 N 0.66 0.41 1.06 2.39 0.00 -0.97 -0.40 103.07 106.22 1qi8 h GLY 59 Ca 0.17 0.04 -0.07 0.00 0.00 0.00 0.00 47.33 47.47 1qi8 h GLY 59 CO -0.02 -0.10 0.12 1.70 0.00 0.00 0.00 176.54 178.24 1qi8 h LYS 60 N 0.11 1.07 -0.41 4.80 3.64 -1.13 -1.36 116.57 123.30 1qi8 h LYS 60 Ca 0.20 -0.28 -0.14 0.00 -1.27 0.00 0.00 60.65 59.16 1qi8 h LYS 60 Cb 0.28 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 31.97 1qi8 h LYS 60 CO -0.33 0.98 -0.30 0.87 -2.27 0.00 0.00 179.45 178.40 1qi8 h LYS 61 N 0.99 0.92 -0.45 1.90 1.57 -0.82 -1.57 116.57 119.11 1qi8 h LYS 61 Ca 0.20 -0.44 -0.09 0.00 -1.87 0.00 0.00 60.65 58.45 1qi8 h LYS 61 Cb 0.42 -0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.70 1qi8 h LYS 61 CO 0.01 1.10 -0.07 0.28 -0.57 0.00 0.00 179.45 180.20 1qi8 h VAL 62 N 0.74 1.25 -0.78 0.50 2.07 -1.00 -2.22 116.25 116.81 1qi8 h VAL 62 Ca 0.08 -1.10 -0.02 0.00 0.82 0.00 0.00 66.70 66.47 1qi8 h VAL 62 Cb 0.88 0.98 -0.04 0.00 -1.52 0.00 0.00 31.29 31.59 1qi8 h VAL 62 CO 0.08 0.38 0.40 0.00 0.02 0.00 0.00 177.57 178.45 1qi8 h ALA 63 N 1.21 1.00 -0.46 1.67 0.00 -1.07 -1.42 119.26 120.19 1qi8 h ALA 63 Ca 0.13 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 1qi8 h ALA 63 Cb 0.53 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1qi8 h ALA 63 CO 0.03 0.54 0.18 -0.44 0.00 0.00 0.00 179.25 179.55 1qi8 h ASP 64 N 1.08 0.64 -0.66 0.00 3.32 -1.02 -0.13 116.42 119.66 1qi8 h ASP 64 Ca 0.27 -0.17 0.01 0.00 0.02 0.00 0.00 57.03 57.15 1qi8 h ASP 64 Cb 0.08 -0.17 -0.03 0.00 0.22 0.00 0.00 39.33 39.43 1qi8 h ASP 64 CO -0.04 0.64 0.43 0.00 -1.72 0.00 0.00 179.24 178.55 1qi8 h ALA 65 N 1.02 0.83 -0.51 3.45 0.00 -1.14 -0.88 119.26 122.04 1qi8 h ALA 65 Ca 0.15 -0.05 -0.08 0.00 0.00 0.00 0.00 54.91 54.93 1qi8 h ALA 65 Cb 0.20 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 1qi8 h ALA 65 CO -0.01 0.26 0.00 -0.07 0.00 0.00 0.00 179.25 179.43 1qi8 h LEU 66 N 0.89 0.83 -0.78 0.00 3.38 -0.94 -0.78 115.31 117.90 1qi8 h LEU 66 Ca 0.24 -0.21 -0.03 0.00 0.09 0.00 0.00 57.88 57.97 1qi8 h LEU 66 Cb -0.10 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.40 1qi8 h LEU 66 CO -0.05 0.89 0.36 0.74 0.09 0.00 0.00 178.44 180.47 1qi8 h THR 67 N 0.80 1.25 -0.79 0.22 2.02 -0.69 0.09 112.91 115.80 1qi8 h THR 67 Ca 0.15 -0.72 -0.02 0.00 0.77 0.00 0.00 66.41 66.60 1qi8 h THR 67 Cb 0.48 0.27 -0.04 0.00 -1.74 0.00 0.00 68.15 67.12 1qi8 h THR 67 CO 0.02 0.30 0.42 -1.13 0.37 0.00 0.00 175.52 175.50 1qi8 h ASN 68 N 1.11 1.00 -0.34 4.18 -1.24 -0.89 -1.75 115.58 117.65 1qi8 h ASN 68 Ca 0.27 -0.11 -0.13 0.00 0.71 0.00 0.00 56.30 57.04 1qi8 h ASN 68 Cb 0.14 -0.25 -0.01 0.00 0.73 0.00 0.00 38.32 38.92 1qi8 h ASN 68 CO -0.03 0.82 -0.25 0.00 -1.29 0.00 0.00 177.43 176.68 1qi8 h ALA 69 N 1.22 0.79 -0.73 1.57 0.00 -0.53 -1.81 119.26 119.76 1qi8 h ALA 69 Ca 0.28 -0.39 -0.03 0.00 0.00 0.00 0.00 54.91 54.76 1qi8 h ALA 69 Cb 0.06 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.66 1qi8 h ALA 69 CO -0.04 0.65 0.33 0.28 0.00 0.00 0.00 179.25 180.47 1qi8 h VAL 70 N 0.73 1.24 0.00 0.00 2.07 -0.67 -1.15 116.25 118.47 1qi8 h VAL 70 Ca 0.09 -0.72 -0.01 0.00 0.82 0.00 0.00 66.70 66.88 1qi8 h VAL 70 Cb 0.79 0.36 -0.00 0.00 -1.52 0.00 0.00 31.29 30.91 1qi8 h VAL 70 CO 0.07 0.30 -0.07 0.00 0.02 0.00 0.00 177.57 177.88 1qi8 h ALA 71 N 1.16 1.03 -0.64 1.67 0.00 -1.13 -2.98 119.26 118.37 1qi8 h ALA 71 Ca 0.25 -0.06 -0.46 0.00 0.00 0.00 0.00 54.91 54.63 1qi8 h ALA 71 Cb 0.16 -0.01 -0.39 0.00 0.00 0.00 0.00 17.79 17.55 1qi8 h ALA 71 CO -0.03 0.09 -0.83 0.72 0.00 0.00 0.00 179.25 179.20 1qi8 n HIS 72 N -3.22 2.30 0.19 0.00 8.25 -0.70 -4.91 115.22 117.14 1qi8 n HIS 72 Ca 0.00 -2.13 0.14 0.00 -0.26 0.00 0.00 57.72 55.48 1qi8 n HIS 72 Cb 0.32 -0.32 0.74 0.00 1.12 0.00 0.00 29.99 31.85 1qi8 n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1qi8 h VAL 73 N 2.56 0.73 -0.00 1.59 3.04 -1.06 0.33 116.25 123.44 1qi8 h VAL 73 Ca 0.27 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.96 1qi8 h VAL 73 Cb 1.47 0.89 0.00 0.00 -2.01 0.00 0.00 31.29 31.64 1qi8 h VAL 73 CO 0.62 0.00 -0.07 0.47 -1.01 0.00 0.00 177.57 177.57 1qi8 n ASP 74 N -4.21 0.09 -2.68 3.17 8.00 -1.26 -4.11 116.55 115.54 1qi8 n ASP 74 Ca 0.01 0.29 -0.11 0.00 0.71 0.00 0.00 54.79 55.70 1qi8 n ASP 74 Cb 0.28 -0.36 0.02 0.00 -0.02 0.00 0.00 41.12 41.04 1qi8 n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1qi8 n ASP 75 N -1.46 1.61 -0.09 -2.24 2.03 0.08 -4.99 116.55 111.50 1qi8 n ASP 75 Ca 0.08 -2.79 -0.10 0.00 0.52 0.00 0.00 54.79 52.50 1qi8 n ASP 75 Cb 0.33 -0.53 -0.02 0.00 -0.72 0.00 0.00 41.12 40.17 1qi8 n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1qi8 h MET 76 N 2.98 0.40 -0.77 -0.67 2.86 -1.65 -1.88 114.93 116.21 1qi8 h MET 76 Ca -0.06 -0.05 0.12 0.00 -2.06 0.00 0.00 59.70 57.64 1qi8 h MET 76 Cb 1.15 -0.08 -0.08 0.00 0.06 0.00 0.00 31.60 32.65 1qi8 h MET 76 CO 0.52 0.37 0.37 -1.35 1.06 0.00 0.00 176.91 177.88 1qi8 h PRO 77 N 0.33 0.57 -0.05 -0.22 0.11 -1.94 0.43 132.00 131.23 1qi8 h PRO 77 Ca 0.10 -0.03 -0.22 0.00 0.11 0.00 0.00 66.00 65.95 1qi8 h PRO 77 Cb 0.09 -0.13 0.01 0.00 0.11 0.00 0.00 31.00 31.08 1qi8 h PRO 77 CO -0.01 0.37 -0.87 -0.91 -0.21 0.00 0.00 178.00 176.37 1qi8 h ASN 78 N 0.58 0.67 0.18 -2.05 4.21 -1.95 -2.96 115.58 114.27 1qi8 h ASN 78 Ca 0.40 -0.49 -0.14 0.00 1.21 0.00 0.00 56.30 57.28 1qi8 h ASN 78 Cb 0.51 -0.20 -0.01 0.00 -1.12 0.00 0.00 38.32 37.50 1qi8 h ASN 78 CO -0.33 1.27 -0.52 0.00 -1.29 0.00 0.00 177.43 176.57 1qi8 h ALA 79 N 0.70 0.86 -0.57 -0.83 0.00 -0.50 -2.97 119.26 115.96 1qi8 h ALA 79 Ca -0.07 -0.49 0.00 0.00 0.00 0.00 0.00 54.91 54.35 1qi8 h ALA 79 Cb 1.49 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.19 1qi8 h ALA 79 CO 0.16 0.67 0.00 1.28 0.00 0.00 0.00 179.25 181.36 1qi8 n LEU 80 N -3.95 4.93 -0.09 0.00 4.77 0.06 -4.72 117.00 118.00 1qi8 n LEU 80 Ca -0.02 -2.50 -0.06 0.00 -0.03 0.00 0.00 56.01 53.40 1qi8 n LEU 80 Cb 0.57 -0.62 0.01 0.00 -2.33 0.00 0.00 43.42 41.05 1qi8 n LEU 80 CO 0.45 0.67 0.85 -1.28 -1.33 0.00 0.00 177.39 176.74 1qi8 h SER 81 N 3.74 -0.16 -0.14 -1.43 0.87 -1.35 -1.06 113.55 114.02 1qi8 h SER 81 Ca 0.00 0.08 -0.05 0.00 -1.23 0.00 0.00 61.79 60.59 1qi8 h SER 81 Cb 1.63 0.14 -0.02 0.00 -0.44 0.00 0.00 62.40 63.72 1qi8 h SER 81 CO 0.34 -0.04 -0.04 0.00 -0.53 0.00 0.00 176.83 176.56 1qi8 h ALA 82 N 1.29 1.44 0.01 6.23 0.00 -1.85 -2.08 119.26 124.29 1qi8 h ALA 82 Ca 0.16 -0.19 -0.19 0.00 0.00 0.00 0.00 54.91 54.69 1qi8 h ALA 82 Cb 0.22 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 1qi8 h ALA 82 CO -0.28 0.40 -0.87 -0.07 0.00 0.00 0.00 179.25 178.43 1qi8 h LEU 83 N 0.40 0.11 -0.54 0.00 3.38 -1.70 -2.32 115.31 114.64 1qi8 h LEU 83 Ca 0.09 -0.09 -0.15 0.00 0.09 0.00 0.00 57.88 57.82 1qi8 h LEU 83 Cb 0.33 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.04 1qi8 h LEU 83 CO 0.01 0.92 -0.44 0.77 0.09 0.00 0.00 178.44 179.79 1qi8 h SER 84 N 0.04 0.73 -0.18 -0.43 4.64 -1.09 -0.88 113.55 116.38 1qi8 h SER 84 Ca -0.03 -0.35 -0.01 0.00 -0.47 0.00 0.00 61.79 60.93 1qi8 h SER 84 Cb 1.51 -0.21 -0.01 0.00 -0.31 0.00 0.00 62.40 63.39 1qi8 h SER 84 CO 0.12 1.07 0.06 0.44 -0.87 0.00 0.00 176.83 177.65 1qi8 h ASP 85 N 0.55 0.26 -0.30 4.97 3.32 -1.30 -2.21 116.42 121.70 1qi8 h ASP 85 Ca 0.04 -0.19 0.00 0.00 0.02 0.00 0.00 57.03 56.90 1qi8 h ASP 85 Cb 0.99 -0.07 -0.01 0.00 0.22 0.00 0.00 39.33 40.45 1qi8 h ASP 85 CO 0.09 0.38 0.20 0.25 -1.72 0.00 0.00 179.24 178.44 1qi8 h LEU 86 N 0.12 0.34 -0.73 1.55 5.85 -1.33 0.16 115.31 121.27 1qi8 h LEU 86 Ca 0.06 -0.01 -0.11 0.00 0.84 0.00 0.00 57.88 58.65 1qi8 h LEU 86 Cb 0.21 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.14 1qi8 h LEU 86 CO -0.00 0.25 -0.23 0.45 -0.34 0.00 0.00 178.44 178.57 1qi8 h HIS 87 N 0.40 0.82 -0.22 1.25 3.86 -1.14 -1.26 115.15 118.86 1qi8 h HIS 87 Ca 0.11 -0.19 -0.16 0.00 -1.16 0.00 0.00 60.37 58.97 1qi8 h HIS 87 Cb -0.04 -0.20 0.00 0.00 1.06 0.00 0.00 27.41 28.23 1qi8 h HIS 87 CO -0.06 0.89 -0.48 0.00 0.86 0.00 0.00 177.93 179.14 1qi8 h ALA 88 N 1.11 0.36 0.00 2.45 0.00 -1.07 0.24 119.26 122.34 1qi8 h ALA 88 Ca 0.09 -0.49 -0.04 0.00 0.00 0.00 0.00 54.91 54.47 1qi8 h ALA 88 Cb 0.73 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.46 1qi8 h ALA 88 CO 0.06 0.52 -1.81 0.72 0.00 0.00 0.00 179.25 178.74 1qi8 n HIS 89 N -4.14 0.24 0.05 0.00 8.25 0.53 -4.63 115.22 115.52 1qi8 n HIS 89 Ca -0.06 0.07 0.00 0.00 -0.26 0.00 0.00 57.72 57.48 1qi8 n HIS 89 Cb 0.59 -0.66 0.00 0.00 1.12 0.00 0.00 29.99 31.04 1qi8 n HIS 89 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1qi8 n LYS 90 N -2.41 0.00 -0.05 -0.41 5.02 -0.78 -4.88 118.16 114.65 1qi8 n LYS 90 Ca -0.06 0.00 -0.15 0.00 -2.02 0.00 0.00 58.31 56.08 1qi8 n LYS 90 Cb 0.63 -0.46 -0.07 0.00 -0.02 0.00 0.00 35.03 35.10 1qi8 n LYS 90 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1qi8 h LEU 91 N 0.00 0.64 -2.00 -0.35 3.38 -1.34 -3.47 115.31 112.17 1qi8 h LEU 91 Ca 0.00 -0.57 -0.44 0.00 0.09 0.00 0.00 57.88 56.96 1qi8 h LEU 91 Cb 0.09 -0.19 0.03 0.00 0.09 0.00 0.00 40.66 40.68 1qi8 h LEU 91 CO 0.00 1.09 -0.86 0.54 0.09 0.00 0.00 178.44 179.30 1qi8 n ARG 92 N -4.27 -3.90 -2.29 1.13 1.74 0.07 -4.94 116.66 104.19 1qi8 n ARG 92 Ca -0.06 0.54 -0.42 0.00 -0.77 0.00 0.00 57.85 57.14 1qi8 n ARG 92 Cb 0.53 -4.86 -0.03 0.00 -1.02 0.00 0.00 32.46 27.08 1qi8 n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1qi8 s VAL 93 N -3.74 3.54 0.36 1.55 1.01 -1.26 -4.96 120.40 116.90 1qi8 s VAL 93 Ca 0.06 1.17 -0.28 0.00 0.00 0.00 0.00 61.98 62.93 1qi8 s VAL 93 Cb -0.02 -3.75 -0.11 0.00 0.00 0.00 0.00 36.38 32.50 1qi8 s VAL 93 CO 0.84 0.13 1.50 -0.67 0.00 0.00 0.00 175.10 176.90 1qi8 n ASP 94 N 3.37 3.74 0.30 3.32 2.03 -1.26 -4.85 116.55 123.20 1qi8 n ASP 94 Ca 0.08 1.21 0.17 0.00 0.52 0.00 0.00 54.79 56.77 1qi8 n ASP 94 Cb 0.44 -1.61 0.97 0.00 -0.72 0.00 0.00 41.12 40.20 1qi8 n ASP 94 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 1qi8 h PRO 95 N 3.29 0.00 -0.17 -0.67 0.11 -2.00 -1.75 132.00 130.80 1qi8 h PRO 95 Ca -0.50 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.60 1qi8 h PRO 95 Cb 1.24 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.34 1qi8 h PRO 95 CO 0.67 0.00 0.07 0.28 -0.21 0.00 0.00 178.00 178.80 1qi8 h VAL 96 N 0.00 1.08 0.00 3.15 2.07 -2.04 -2.67 116.25 117.84 1qi8 h VAL 96 Ca 0.01 -0.24 -0.02 0.00 0.82 0.00 0.00 66.70 67.27 1qi8 h VAL 96 Cb 0.05 0.87 -0.00 0.00 -1.52 0.00 0.00 31.29 30.69 1qi8 h VAL 96 CO -0.00 0.09 -0.08 0.78 0.02 0.00 0.00 177.57 178.38 1qi8 h ASN 97 N 0.24 0.00 -0.32 0.57 4.21 -1.67 -2.91 115.58 115.70 1qi8 h ASN 97 Ca 0.06 0.00 -0.04 0.00 1.21 0.00 0.00 56.30 57.53 1qi8 h ASN 97 Cb 0.06 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.24 1qi8 h ASN 97 CO -0.01 0.08 0.08 -0.26 -1.29 0.00 0.00 177.43 176.03 1qi8 h PHE 98 N 0.00 0.61 -0.15 1.19 -1.00 -1.66 -2.05 116.94 113.88 1qi8 h PHE 98 Ca -0.00 -0.05 -0.09 0.00 2.81 0.00 0.00 57.97 60.65 1qi8 h PHE 98 Cb 0.40 -0.18 -0.01 0.00 3.61 0.00 0.00 35.95 39.76 1qi8 h PHE 98 CO 0.00 0.54 -0.29 1.57 -1.61 0.00 0.00 178.31 178.52 1qi8 h LYS 99 N 0.59 0.28 -0.11 1.51 2.10 -1.68 -1.04 116.57 118.22 1qi8 h LYS 99 Ca 0.13 -0.10 -0.19 0.00 -2.00 0.00 0.00 60.65 58.49 1qi8 h LYS 99 Cb 0.25 -0.02 0.01 0.00 -0.90 0.00 0.00 32.23 31.57 1qi8 h LYS 99 CO -0.00 0.55 -0.67 -0.07 -2.00 0.00 0.00 179.45 177.26 1qi8 h LEU 100 N 0.25 0.78 -0.74 7.07 3.38 -1.43 -2.15 115.31 122.47 1qi8 h LEU 100 Ca 0.04 -0.65 -0.08 0.00 0.09 0.00 0.00 57.88 57.27 1qi8 h LEU 100 Cb 0.65 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.14 1qi8 h LEU 100 CO 0.05 1.31 0.07 0.25 0.09 0.00 0.00 178.44 180.21 1qi8 h LEU 101 N 0.31 1.00 -0.87 1.67 6.46 -1.34 -2.32 115.31 120.21 1qi8 h LEU 101 Ca -0.05 -0.24 0.04 0.00 -0.12 0.00 0.00 57.88 57.50 1qi8 h LEU 101 Cb 1.32 -0.26 -0.05 0.00 -0.73 0.00 0.00 40.66 40.93 1qi8 h LEU 101 CO 0.14 1.01 0.56 0.28 -0.62 0.00 0.00 178.44 179.81 1qi8 h SER 102 N 0.97 0.93 -0.16 1.25 0.02 -1.16 0.55 113.55 115.94 1qi8 h SER 102 Ca 0.19 -0.00 0.02 0.00 -0.84 0.00 0.00 61.79 61.15 1qi8 h SER 102 Cb 0.46 -0.21 -0.02 0.00 0.14 0.00 0.00 62.40 62.77 1qi8 h SER 102 CO 0.02 0.64 0.04 -0.74 -1.14 0.00 0.00 176.83 175.65 1qi8 h HIS 103 N 1.09 0.08 0.00 3.45 -0.00 -1.17 -1.59 115.15 117.00 1qi8 h HIS 103 Ca 0.35 0.01 -0.07 0.00 -0.00 0.00 0.00 60.37 60.66 1qi8 h HIS 103 Cb 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 27.41 27.41 1qi8 h HIS 103 CO -0.02 0.04 -0.31 0.00 -0.00 0.00 0.00 177.93 177.63 1qi8 h LEU 105 N 0.00 0.82 -0.59 0.00 5.85 -0.67 -1.55 115.31 119.17 1qi8 h LEU 105 Ca -0.00 -0.46 -0.08 0.00 0.84 0.00 0.00 57.88 58.18 1qi8 h LEU 105 Cb 0.63 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 41.40 1qi8 h LEU 105 CO 0.04 1.22 0.06 -0.07 -0.34 0.00 0.00 178.44 179.35 1qi8 h LEU 106 N 0.55 0.97 -0.85 2.25 3.38 -0.73 -0.24 115.31 120.65 1qi8 h LEU 106 Ca 0.00 -0.28 -0.02 0.00 0.09 0.00 0.00 57.88 57.67 1qi8 h LEU 106 Cb 1.18 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 41.63 1qi8 h LEU 106 CO 0.12 1.01 0.45 0.58 0.09 0.00 0.00 178.44 180.69 1qi8 h VAL 107 N 0.91 1.25 -0.20 1.22 2.07 -0.89 -1.17 116.25 119.44 1qi8 h VAL 107 Ca 0.18 -0.66 -0.01 0.00 0.82 0.00 0.00 66.70 67.03 1qi8 h VAL 107 Cb 0.47 0.13 -0.01 0.00 -1.52 0.00 0.00 31.29 30.36 1qi8 h VAL 107 CO 0.02 0.29 0.10 0.74 0.02 0.00 0.00 177.57 178.74 1qi8 h THR 108 N 1.19 1.12 -0.68 2.57 2.02 -0.97 -1.54 112.91 116.62 1qi8 h THR 108 Ca 0.30 -0.32 -0.02 0.00 0.77 0.00 0.00 66.41 67.13 1qi8 h THR 108 Cb 0.06 0.98 -0.03 0.00 -1.74 0.00 0.00 68.15 67.42 1qi8 h THR 108 CO -0.04 0.11 0.33 -0.07 0.37 0.00 0.00 175.52 176.22 1qi8 h LEU 109 N 0.20 0.88 -0.93 2.58 3.38 -0.91 -2.35 115.31 118.16 1qi8 h LEU 109 Ca 0.07 -0.13 0.05 0.00 0.09 0.00 0.00 57.88 57.96 1qi8 h LEU 109 Cb 0.09 -0.23 -0.06 0.00 0.09 0.00 0.00 40.66 40.55 1qi8 h LEU 109 CO -0.01 0.76 0.60 0.00 0.09 0.00 0.00 178.44 179.88 1qi8 h ALA 110 N 1.16 1.26 0.00 1.53 0.00 -0.95 0.17 119.26 122.43 1qi8 h ALA 110 Ca 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.11 1qi8 h ALA 110 Cb 0.11 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.59 1qi8 h ALA 110 CO -0.03 0.43 0.00 0.00 0.00 0.00 0.00 179.25 179.65 1qi8 h ALA 111 N 1.40 1.00 0.00 0.00 0.00 -0.93 -3.28 119.26 117.45 1qi8 h ALA 111 Ca 0.39 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.30 1qi8 h ALA 111 Cb 0.07 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1qi8 h ALA 111 CO -0.14 0.00 -0.71 0.72 0.00 0.00 0.00 179.25 179.12 1qi8 n HIS 112 N -2.47 0.00 -3.20 0.00 -0.00 -0.81 -4.79 115.22 103.94 1qi8 n HIS 112 Ca 0.04 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.50 1qi8 n HIS 112 Cb 0.38 -0.06 -0.06 0.00 -0.00 0.00 0.00 29.99 30.24 1qi8 n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1qi8 n LEU 113 N -1.39 3.39 -0.30 2.41 4.77 0.52 -4.93 117.00 121.47 1qi8 n LEU 113 Ca 0.01 -5.42 0.03 0.00 -0.03 0.00 0.00 56.01 50.60 1qi8 n LEU 113 Cb 0.16 -0.37 0.17 0.00 -2.33 0.00 0.00 43.42 41.04 1qi8 n LEU 113 CO 0.17 2.19 1.16 1.55 -1.33 0.00 0.00 177.39 181.13 1qi8 h PRO 114 N 3.63 0.84 -0.09 3.23 0.13 -1.83 -2.15 132.00 135.75 1qi8 h PRO 114 Ca 0.15 -0.05 -0.19 0.00 -0.87 0.00 0.00 66.00 65.05 1qi8 h PRO 114 Cb 0.65 -0.19 -0.00 0.00 0.13 0.00 0.00 31.00 31.59 1qi8 h PRO 114 CO 0.76 0.56 -0.72 0.00 -0.23 0.00 0.00 178.00 178.37 1qi8 h ALA 115 N 1.45 0.58 0.00 -0.56 0.00 -1.94 -3.31 119.26 115.48 1qi8 h ALA 115 Ca 0.40 -0.60 0.00 0.00 0.00 0.00 0.00 54.91 54.71 1qi8 h ALA 115 Cb 0.32 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.05 1qi8 h ALA 115 CO -0.23 0.75 -0.70 0.93 0.00 0.00 0.00 179.25 180.01 1qi8 h GLU 116 N 0.31 0.00 -3.72 0.00 3.07 -1.89 -3.42 114.58 108.93 1qi8 h GLU 116 Ca -0.03 0.00 -0.73 0.00 -0.50 0.00 0.00 59.36 58.10 1qi8 h GLU 116 Cb 1.30 0.00 -0.09 0.00 -0.84 0.00 0.00 28.75 29.12 1qi8 h GLU 116 CO 0.13 0.00 2.64 0.34 -1.40 0.00 0.00 179.01 180.72 1qi8 n PHE 117 N -2.60 3.22 -2.21 4.33 7.35 -0.84 -4.78 117.46 121.92 1qi8 n PHE 117 Ca 0.02 -2.89 -0.27 0.00 -0.76 0.00 0.00 57.45 53.55 1qi8 n PHE 117 Cb 0.52 -2.27 0.06 0.00 0.35 0.00 0.00 39.48 38.13 1qi8 n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1qi8 s THR 118 N 1.83 2.76 0.22 -2.13 -4.23 -1.26 -4.78 115.64 108.05 1qi8 s THR 118 Ca 0.44 -0.11 -0.08 0.00 -1.18 0.00 0.00 61.69 60.76 1qi8 s THR 118 Cb 0.12 -3.17 0.18 0.00 1.34 0.00 0.00 72.50 70.97 1qi8 s THR 118 CO -0.05 -0.19 1.72 -0.65 -0.54 0.00 0.00 174.62 174.92 1qi8 h PRO 119 N -0.51 0.35 -0.31 3.99 0.11 -1.99 0.10 132.00 133.74 1qi8 h PRO 119 Ca -0.45 -0.02 -0.12 0.00 0.11 0.00 0.00 66.00 65.52 1qi8 h PRO 119 Cb 1.29 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 32.31 1qi8 h PRO 119 CO 0.61 0.23 -0.29 0.00 -0.21 0.00 0.00 178.00 178.34 1qi8 h ALA 120 N 1.48 0.91 -0.22 -0.75 0.00 -1.96 -1.47 119.26 117.25 1qi8 h ALA 120 Ca 0.34 -0.39 -0.13 0.00 0.00 0.00 0.00 54.91 54.74 1qi8 h ALA 120 Cb 0.49 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.15 1qi8 h ALA 120 CO -0.38 0.62 -0.37 0.28 0.00 0.00 0.00 179.25 179.40 1qi8 h VAL 121 N 0.56 1.32 -0.29 0.00 2.07 -1.68 -1.51 116.25 116.73 1qi8 h VAL 121 Ca 0.07 -1.58 0.06 0.00 0.82 0.00 0.00 66.70 66.07 1qi8 h VAL 121 Cb 0.78 1.79 -0.07 0.00 -1.52 0.00 0.00 31.29 32.28 1qi8 h VAL 121 CO 0.06 0.49 -0.15 -0.74 0.02 0.00 0.00 177.57 177.26 1qi8 h HIS 122 N 0.33 -0.37 -0.65 1.57 6.17 -0.64 -0.30 115.15 121.26 1qi8 h HIS 122 Ca 0.02 0.03 0.03 0.00 0.71 0.00 0.00 60.37 61.15 1qi8 h HIS 122 Cb 0.96 0.21 -0.04 0.00 2.52 0.00 0.00 27.41 31.06 1qi8 h HIS 122 CO 0.09 -0.22 0.40 0.00 0.71 0.00 0.00 177.93 178.91 1qi8 h ALA 123 N 1.10 0.84 -0.51 5.26 0.00 -1.08 -0.94 119.26 123.93 1qi8 h ALA 123 Ca 0.15 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.95 1qi8 h ALA 123 Cb 0.34 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 1qi8 h ALA 123 CO -0.36 0.17 -0.03 0.77 0.00 0.00 0.00 179.25 179.80 1qi8 h SER 124 N 0.80 0.91 -0.74 0.00 0.02 -0.76 -2.13 113.55 111.66 1qi8 h SER 124 Ca 0.26 -0.32 -0.06 0.00 -0.84 0.00 0.00 61.79 60.83 1qi8 h SER 124 Cb 0.00 -0.25 -0.03 0.00 0.14 0.00 0.00 62.40 62.27 1qi8 h SER 124 CO -0.10 1.01 0.24 -0.07 -1.14 0.00 0.00 176.83 176.78 1qi8 h LEU 125 N 0.79 1.06 -0.52 5.07 3.38 -0.86 0.17 115.31 124.40 1qi8 h LEU 125 Ca 0.14 -0.20 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 1qi8 h LEU 125 Cb 0.56 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.01 1qi8 h LEU 125 CO 0.03 0.98 0.28 -0.78 0.09 0.00 0.00 178.44 179.04 1qi8 h ASP 126 N 1.09 0.66 -0.44 -0.43 3.58 -0.97 -0.03 116.42 119.87 1qi8 h ASP 126 Ca 0.24 -0.10 -0.04 0.00 0.42 0.00 0.00 57.03 57.55 1qi8 h ASP 126 Cb 0.29 -0.17 -0.02 0.00 1.72 0.00 0.00 39.33 41.15 1qi8 h ASP 126 CO -0.01 0.57 0.11 0.11 -2.88 0.00 0.00 179.24 177.13 1qi8 h LYS 127 N 0.70 0.71 -0.64 0.28 1.57 -1.13 -1.66 116.57 116.40 1qi8 h LYS 127 Ca 0.18 -0.17 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 1qi8 h LYS 127 Cb 0.06 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 32.25 1qi8 h LYS 127 CO -0.03 0.72 0.37 0.35 -0.57 0.00 0.00 179.45 180.29 1qi8 h PHE 128 N 0.59 0.85 -0.01 -1.35 3.57 -0.59 -0.87 116.94 119.12 1qi8 h PHE 128 Ca 0.14 -0.01 -0.09 0.00 3.53 0.00 0.00 57.97 61.54 1qi8 h PHE 128 Cb 0.33 -0.28 -0.01 0.00 2.79 0.00 0.00 35.95 38.78 1qi8 h PHE 128 CO 0.02 0.59 -0.43 -0.07 -2.23 0.00 0.00 178.31 176.18 1qi8 h LEU 129 N 0.86 0.03 -0.63 0.59 3.38 -0.83 -0.18 115.31 118.54 1qi8 h LEU 129 Ca 0.23 -0.01 -0.08 0.00 0.09 0.00 0.00 57.88 58.11 1qi8 h LEU 129 Cb -0.01 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 1qi8 h LEU 129 CO -0.04 0.46 0.09 0.00 0.09 0.00 0.00 178.44 179.04 1qi8 h ALA 130 N 1.54 0.84 -0.58 1.53 0.00 -1.07 -1.33 119.26 120.19 1qi8 h ALA 130 Ca -0.00 -0.27 -0.11 0.00 0.00 0.00 0.00 54.91 54.53 1qi8 h ALA 130 Cb 0.78 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 1qi8 h ALA 130 CO 0.06 0.61 -0.05 0.77 0.00 0.00 0.00 179.25 180.64 1qi8 h SER 131 N 0.96 1.05 -0.63 0.00 0.02 -0.53 -1.07 113.55 113.35 1qi8 h SER 131 Ca 0.19 -0.32 -0.02 0.00 -0.84 0.00 0.00 61.79 60.80 1qi8 h SER 131 Cb 0.45 -0.28 -0.03 0.00 0.14 0.00 0.00 62.40 62.68 1qi8 h SER 131 CO 0.02 1.13 0.33 0.58 -1.14 0.00 0.00 176.83 177.74 1qi8 h VAL 132 N 0.95 1.21 -0.77 2.27 2.07 -0.94 -1.18 116.25 119.86 1qi8 h VAL 132 Ca 0.16 -0.54 -0.04 0.00 0.82 0.00 0.00 66.70 67.10 1qi8 h VAL 132 Cb 0.62 0.41 -0.04 0.00 -1.52 0.00 0.00 31.29 30.76 1qi8 h VAL 132 CO 0.04 0.23 0.34 0.28 0.02 0.00 0.00 177.57 178.48 1qi8 h SER 133 N 0.86 1.03 -0.44 0.57 0.02 -1.01 -0.38 113.55 114.19 1qi8 h SER 133 Ca 0.22 -0.13 -0.02 0.00 -0.84 0.00 0.00 61.79 61.02 1qi8 h SER 133 Cb 0.07 -0.26 -0.02 0.00 0.14 0.00 0.00 62.40 62.32 1qi8 h SER 133 CO -0.03 0.89 0.21 0.74 -1.14 0.00 0.00 176.83 177.49 1qi8 h THR 134 N 1.11 1.18 -0.63 -2.27 2.02 -0.85 -2.03 112.91 111.45 1qi8 h THR 134 Ca 0.26 -0.52 -0.08 0.00 0.77 0.00 0.00 66.41 66.85 1qi8 h THR 134 Cb 0.16 0.71 -0.03 0.00 -1.74 0.00 0.00 68.15 67.25 1qi8 h THR 134 CO -0.03 0.20 0.08 0.58 0.37 0.00 0.00 175.52 176.72 1qi8 h VAL 135 N 0.57 1.26 0.00 3.16 2.07 -0.73 -2.12 116.25 120.46 1qi8 h VAL 135 Ca 0.15 -1.03 0.00 0.00 0.82 0.00 0.00 66.70 66.64 1qi8 h VAL 135 Cb 0.12 0.69 0.00 0.00 -1.52 0.00 0.00 31.29 30.58 1qi8 h VAL 135 CO -0.02 0.38 0.00 -0.07 0.02 0.00 0.00 177.57 177.88 1qi8 h LEU 136 N 0.97 0.00 -2.06 2.57 3.38 -0.74 -2.58 115.31 116.84 1qi8 h LEU 136 Ca 0.19 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1qi8 h LEU 136 Cb 0.45 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.20 1qi8 h LEU 136 CO 0.01 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.89 1qi8 n THR 137 N -2.70 0.36 0.29 0.22 -2.24 -0.79 -4.53 114.28 104.89 1qi8 n THR 137 Ca 0.02 -0.68 0.17 0.00 -2.27 0.00 0.00 64.05 61.29 1qi8 n THR 137 Cb 0.30 1.04 0.89 0.00 -2.10 0.00 0.00 70.33 70.45 1qi8 n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1qi8 h SER 138 N 3.09 0.00 -0.43 3.42 4.64 -0.96 -2.87 113.55 120.44 1qi8 h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1qi8 h SER 138 Cb 0.73 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.82 1qi8 h SER 138 CO 0.00 0.05 0.00 0.29 -0.87 0.00 0.00 176.83 176.30 1qi8 n LYS 139 N -3.38 3.13 0.14 4.77 5.02 -1.26 -4.60 118.16 121.97 1qi8 n LYS 139 Ca -0.02 -2.52 0.05 0.00 -2.02 0.00 0.00 58.31 53.79 1qi8 n LYS 139 Cb 0.19 -1.61 0.48 0.00 -0.02 0.00 0.00 35.03 34.07 1qi8 n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1qi8 h TYR 140 N 2.66 0.21 0.00 2.13 -1.99 -1.83 -3.47 116.97 114.68 1qi8 h TYR 140 Ca 0.00 -0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.72 1qi8 h TYR 140 Cb 1.13 -0.07 0.00 0.00 2.00 0.00 0.00 36.73 39.80 1qi8 h TYR 140 CO 0.46 0.23 0.00 2.89 -0.00 0.00 0.00 178.16 181.75