#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j40 s LEU 2 N 0.00 4.23 0.79 7.52 1.43 -1.26 -5.04 118.68 126.35 1j40 s LEU 2 Ca 0.00 1.67 -0.12 0.00 -1.03 0.00 0.00 54.13 54.65 1j40 s LEU 2 Cb 0.00 -3.55 0.06 0.00 0.03 0.00 0.00 46.19 42.73 1j40 s LEU 2 CO 0.00 -0.60 1.11 -0.94 0.23 0.00 0.00 176.35 176.15 1j40 s SER 3 N 1.47 4.65 0.25 2.29 1.04 -1.26 -4.87 113.70 117.27 1j40 s SER 3 Ca 0.52 1.15 -0.03 0.00 0.48 0.00 0.00 55.95 58.07 1j40 s SER 3 Cb -0.21 -1.85 0.43 0.00 0.10 0.00 0.00 66.02 64.49 1j40 s SER 3 CO 0.17 -1.85 1.82 -0.65 0.98 0.00 0.00 173.24 173.71 1j40 h PRO 4 N -1.01 0.83 -0.77 4.02 0.11 -2.00 -1.45 132.00 131.75 1j40 h PRO 4 Ca -0.47 -0.05 -0.02 0.00 0.11 0.00 0.00 66.00 65.57 1j40 h PRO 4 Cb 1.28 -0.19 -0.04 0.00 0.11 0.00 0.00 31.00 32.17 1j40 h PRO 4 CO 0.62 0.55 0.38 0.00 -0.21 0.00 0.00 178.00 179.34 1j40 h ALA 5 N 1.47 0.98 -0.53 -0.75 0.00 -1.99 -1.10 119.26 117.35 1j40 h ALA 5 Ca 0.42 -0.14 0.07 0.00 0.00 0.00 0.00 54.91 55.26 1j40 h ALA 5 Cb 0.38 -0.30 -0.06 0.00 0.00 0.00 0.00 17.79 17.81 1j40 h ALA 5 CO -0.25 0.53 0.22 -0.44 0.00 0.00 0.00 179.25 179.31 1j40 h ASP 6 N 1.07 0.26 -0.45 0.00 3.32 -1.76 0.75 116.42 119.60 1j40 h ASP 6 Ca 0.26 0.05 -0.10 0.00 0.02 0.00 0.00 57.03 57.26 1j40 h ASP 6 Cb 0.09 0.02 -0.01 0.00 0.22 0.00 0.00 39.33 39.65 1j40 h ASP 6 CO -0.04 0.17 -0.13 0.11 -1.72 0.00 0.00 179.24 177.64 1j40 h LYS 7 N 0.42 0.87 -0.45 3.56 1.57 -0.65 -0.56 116.57 121.33 1j40 h LYS 7 Ca 0.25 -0.34 -0.01 0.00 -1.87 0.00 0.00 60.65 58.68 1j40 h LYS 7 Cb 0.25 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.49 1j40 h LYS 7 CO -0.23 0.99 0.24 1.15 -0.57 0.00 0.00 179.45 181.03 1j40 h THR 8 N 0.71 1.17 -0.49 -0.16 2.02 -1.01 -0.82 112.91 114.32 1j40 h THR 8 Ca 0.11 -0.44 0.00 0.00 0.77 0.00 0.00 66.41 66.85 1j40 h THR 8 Cb 0.68 0.63 -0.02 0.00 -1.74 0.00 0.00 68.15 67.69 1j40 h THR 8 CO 0.05 0.18 0.31 0.78 0.37 0.00 0.00 175.52 177.21 1j40 h ASN 9 N 0.59 0.58 -0.19 4.18 2.35 -0.62 -0.64 115.58 121.83 1j40 h ASN 9 Ca 0.16 -0.04 -0.02 0.00 -0.55 0.00 0.00 56.30 55.85 1j40 h ASN 9 Cb 0.07 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 38.28 1j40 h ASN 9 CO -0.02 0.44 0.02 0.58 -1.65 0.00 0.00 177.43 176.80 1j40 h VAL 10 N 0.66 1.23 -0.94 2.81 2.07 -0.98 -1.28 116.25 119.82 1j40 h VAL 10 Ca 0.18 -0.77 0.03 0.00 0.82 0.00 0.00 66.70 66.97 1j40 h VAL 10 Cb -0.04 1.37 -0.05 0.00 -1.52 0.00 0.00 31.29 31.04 1j40 h VAL 10 CO -0.04 0.23 0.61 0.11 0.02 0.00 0.00 177.57 178.51 1j40 h LYS 11 N 0.11 1.15 0.17 1.57 1.57 -1.05 0.84 116.57 120.93 1j40 h LYS 11 Ca 0.06 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.76 1j40 h LYS 11 Cb 0.33 -0.26 0.00 0.00 0.08 0.00 0.00 32.23 32.38 1j40 h LYS 11 CO 0.01 0.76 -0.08 0.00 -0.57 0.00 0.00 179.45 179.57 1j40 h ALA 12 N 1.38 -0.23 -0.03 3.86 0.00 -0.96 0.03 119.26 123.30 1j40 h ALA 12 Ca 0.37 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 1j40 h ALA 12 Cb -0.00 0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.87 1j40 h ALA 12 CO -0.12 -0.50 0.00 0.00 0.00 0.00 0.00 179.25 178.64 1j40 h ALA 13 N 0.29 0.05 -0.05 0.00 0.00 -1.09 -2.24 119.26 116.22 1j40 h ALA 13 Ca -0.02 -0.15 -0.09 0.00 0.00 0.00 0.00 54.91 54.65 1j40 h ALA 13 Cb 0.38 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1j40 h ALA 13 CO 0.04 -0.31 -0.40 2.35 0.00 0.00 0.00 179.25 180.93 1j40 h TRP 14 N -0.21 0.11 -0.75 0.00 2.91 -0.91 -2.37 115.95 114.73 1j40 h TRP 14 Ca 0.01 -0.03 -0.00 0.00 1.13 0.00 0.00 58.89 60.00 1j40 h TRP 14 Cb 0.29 -0.03 -0.04 0.00 -0.51 0.00 0.00 29.16 28.87 1j40 h TRP 14 CO 0.02 0.49 0.46 0.78 -1.03 0.00 0.00 178.44 179.15 1j40 h GLY 15 N 1.21 1.08 2.00 2.65 0.00 -0.85 -2.36 103.07 106.80 1j40 h GLY 15 Ca 0.01 -0.44 -0.06 0.00 0.00 0.00 0.00 47.33 46.84 1j40 h GLY 15 CO 0.06 0.43 -0.28 0.50 0.00 0.00 0.00 176.54 177.25 1j40 h LYS 16 N 1.03 0.00 -0.47 4.80 1.79 -0.88 -2.64 116.57 120.21 1j40 h LYS 16 Ca 0.27 0.00 0.04 0.00 -2.18 0.00 0.00 60.65 58.78 1j40 h LYS 16 Cb -0.05 0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 30.56 1j40 h LYS 16 CO -0.05 0.28 0.23 0.28 -1.08 0.00 0.00 179.45 179.10 1j40 h VAL 17 N 0.00 0.95 0.00 0.50 2.07 -1.18 -3.45 116.25 115.13 1j40 h VAL 17 Ca -0.00 -0.15 0.00 0.00 0.82 0.00 0.00 66.70 67.36 1j40 h VAL 17 Cb 0.71 0.46 0.00 0.00 -1.52 0.00 0.00 31.29 30.95 1j40 h VAL 17 CO 0.04 0.08 0.00 0.61 0.02 0.00 0.00 177.57 178.32 1j40 n GLY 18 N -1.24 2.96 0.06 2.17 0.00 -1.00 -1.36 105.19 106.78 1j40 n GLY 18 Ca 0.03 0.24 0.09 0.00 0.00 0.00 0.00 46.02 46.38 1j40 n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1j40 n ALA 19 N 10.88 1.67 1.25 4.61 0.00 -1.26 -2.48 120.51 135.19 1j40 n ALA 19 Ca 0.00 0.01 0.13 0.00 0.00 0.00 0.00 53.44 53.58 1j40 n ALA 19 Cb 0.00 -1.30 0.42 0.00 0.00 0.00 0.00 19.45 18.57 1j40 n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1j40 n HIS 20 N -1.83 0.00 -0.34 0.00 8.25 -0.47 -4.49 115.22 116.36 1j40 n HIS 20 Ca 0.03 0.00 -0.04 0.00 -0.26 0.00 0.00 57.72 57.45 1j40 n HIS 20 Cb 0.20 -0.15 -0.01 0.00 1.12 0.00 0.00 29.99 31.14 1j40 n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1j40 n ALA 21 N -0.81 -0.29 -0.03 -1.41 0.00 -1.03 -0.69 120.51 116.26 1j40 n ALA 21 Ca 0.12 0.79 -0.09 0.00 0.00 0.00 0.00 53.44 54.26 1j40 n ALA 21 Cb 0.33 -0.27 -0.03 0.00 0.00 0.00 0.00 19.45 19.48 1j40 n ALA 21 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1j40 h GLY 22 N 0.00 0.20 0.76 0.00 0.00 -1.83 -0.05 103.07 102.15 1j40 h GLY 22 Ca 0.23 -0.01 0.05 0.00 0.00 0.00 0.00 47.33 47.59 1j40 h GLY 22 CO -0.82 -0.00 0.41 -2.09 0.00 0.00 0.00 176.54 174.04 1j40 h GLU 23 N 0.11 0.76 -0.31 4.80 4.81 -1.50 -1.76 114.58 121.48 1j40 h GLU 23 Ca 0.08 -0.05 -0.13 0.00 -0.13 0.00 0.00 59.36 59.14 1j40 h GLU 23 Cb 0.07 -0.17 -0.01 0.00 0.63 0.00 0.00 28.75 29.27 1j40 h GLU 23 CO -0.11 0.50 -0.33 1.88 -0.73 0.00 0.00 179.01 180.22 1j40 h TYR 24 N 0.78 0.79 -0.34 0.92 0.05 -0.64 -1.19 116.97 117.34 1j40 h TYR 24 Ca 0.30 -0.21 -0.01 0.00 0.05 0.00 0.00 58.73 58.86 1j40 h TYR 24 Cb 0.12 -0.18 -0.02 0.00 1.01 0.00 0.00 36.73 37.66 1j40 h TYR 24 CO -0.06 0.92 0.18 0.78 -1.05 0.00 0.00 178.16 178.93 1j40 h GLY 25 N 0.99 0.50 1.01 3.88 0.00 -0.60 0.21 103.07 109.06 1j40 h GLY 25 Ca 0.06 -0.23 -0.02 0.00 0.00 0.00 0.00 47.33 47.14 1j40 h GLY 25 CO 0.07 0.22 0.39 0.00 0.00 0.00 0.00 176.54 177.22 1j40 h ALA 26 N 1.04 0.92 -0.51 3.60 0.00 -1.24 -1.40 119.26 121.67 1j40 h ALA 26 Ca 0.12 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1j40 h ALA 26 Cb 0.07 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 1j40 h ALA 26 CO -0.02 0.44 0.29 1.49 0.00 0.00 0.00 179.25 181.45 1j40 h GLU 27 N 0.99 0.71 -0.67 0.00 4.81 -1.05 -0.65 114.58 118.72 1j40 h GLU 27 Ca 0.25 -0.08 -0.06 0.00 -0.13 0.00 0.00 59.36 59.34 1j40 h GLU 27 Cb 0.05 -0.14 -0.03 0.00 0.63 0.00 0.00 28.75 29.26 1j40 h GLU 27 CO -0.04 0.54 0.18 0.00 -0.73 0.00 0.00 179.01 178.96 1j40 h ALA 28 N 1.13 1.05 -0.25 2.92 0.00 -0.72 0.92 119.26 124.31 1j40 h ALA 28 Ca 0.18 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 1j40 h ALA 28 Cb 0.03 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 1j40 h ALA 28 CO -0.03 0.63 0.13 -0.07 0.00 0.00 0.00 179.25 179.91 1j40 h LEU 29 N 1.00 0.32 -0.75 0.00 3.38 -1.04 -0.65 115.31 117.57 1j40 h LEU 29 Ca 0.21 -0.11 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 1j40 h LEU 29 Cb 0.33 -0.08 -0.04 0.00 0.09 0.00 0.00 40.66 40.97 1j40 h LEU 29 CO -0.00 0.33 0.43 -0.08 0.09 0.00 0.00 178.44 179.21 1j40 h GLU 30 N 0.28 1.03 -0.97 1.13 4.81 -0.78 0.03 114.58 120.11 1j40 h GLU 30 Ca 0.09 -0.11 0.05 0.00 -0.13 0.00 0.00 59.36 59.26 1j40 h GLU 30 Cb 0.09 -0.21 -0.06 0.00 0.63 0.00 0.00 28.75 29.21 1j40 h GLU 30 CO -0.01 0.75 0.63 0.00 -0.73 0.00 0.00 179.01 179.65 1j40 h ARG 31 N 1.03 1.14 -0.31 1.92 3.08 -0.61 -1.48 114.38 119.14 1j40 h ARG 31 Ca 0.26 -0.07 -0.05 0.00 0.07 0.00 0.00 59.98 60.20 1j40 h ARG 31 Cb 0.01 -0.26 -0.01 0.00 0.08 0.00 0.00 29.97 29.79 1j40 h ARG 31 CO -0.05 0.75 0.01 1.98 -1.07 0.00 0.00 179.97 181.59 1j40 h MET 32 N 1.17 0.53 -0.75 0.04 4.05 -0.34 -0.47 114.93 119.16 1j40 h MET 32 Ca 0.40 -0.17 -0.01 0.00 -0.28 0.00 0.00 59.70 59.65 1j40 h MET 32 Cb 0.10 -0.05 -0.04 0.00 -0.80 0.00 0.00 31.60 30.81 1j40 h MET 32 CO -0.14 0.67 0.42 0.74 0.23 0.00 0.00 176.91 178.83 1j40 h PHE 33 N 0.33 1.01 0.06 1.39 0.04 -0.49 0.11 116.94 119.40 1j40 h PHE 33 Ca 0.09 -0.02 -0.27 0.00 2.80 0.00 0.00 57.97 60.57 1j40 h PHE 33 Cb 0.42 -0.33 0.02 0.00 2.20 0.00 0.00 35.95 38.27 1j40 h PHE 33 CO 0.03 0.70 -1.11 -0.07 -0.60 0.00 0.00 178.31 177.27 1j40 h LEU 34 N 1.03 0.87 -0.01 1.54 3.38 -1.28 -3.27 115.31 117.58 1j40 h LEU 34 Ca 0.27 -0.78 -0.26 0.00 0.09 0.00 0.00 57.88 57.20 1j40 h LEU 34 Cb 0.01 -0.27 0.01 0.00 0.09 0.00 0.00 40.66 40.50 1j40 h LEU 34 CO -0.05 1.55 -1.12 0.28 0.09 0.00 0.00 178.44 179.20 1j40 h SER 35 N 0.30 0.51 -2.71 -0.43 0.02 -0.97 -3.39 113.55 106.87 1j40 h SER 35 Ca -0.16 -0.48 -0.61 0.00 -0.84 0.00 0.00 61.79 59.71 1j40 h SER 35 Cb 1.78 -0.16 -0.40 0.00 0.14 0.00 0.00 62.40 63.75 1j40 h SER 35 CO 0.22 1.32 -0.74 0.49 -1.14 0.00 0.00 176.83 176.98 1j40 n PHE 36 N -3.65 1.65 0.29 3.45 3.72 0.39 -4.99 117.46 118.32 1j40 n PHE 36 Ca -0.08 -3.91 0.18 0.00 -0.05 0.00 0.00 57.45 53.58 1j40 n PHE 36 Cb 0.94 -0.30 0.97 0.00 -0.94 0.00 0.00 39.48 40.15 1j40 n PHE 36 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1j40 h PRO 37 N 5.31 0.00 -0.06 -1.08 0.13 -1.75 -0.62 132.00 133.93 1j40 h PRO 37 Ca 0.19 0.00 0.02 0.00 -0.87 0.00 0.00 66.00 65.34 1j40 h PRO 37 Cb 0.81 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.93 1j40 h PRO 37 CO 0.59 0.00 0.08 1.79 -0.23 0.00 0.00 178.00 180.23 1j40 h THR 38 N 0.00 0.46 0.00 1.56 1.35 -1.91 -1.07 112.91 113.30 1j40 h THR 38 Ca 0.02 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.88 1j40 h THR 38 Cb 0.17 0.94 -0.00 0.00 -1.73 0.00 0.00 68.15 67.53 1j40 h THR 38 CO -0.00 0.00 -0.01 0.71 -0.25 0.00 0.00 175.52 175.97 1j40 h THR 39 N 0.00 0.04 0.00 6.82 1.35 -1.42 -2.33 112.91 117.36 1j40 h THR 39 Ca 0.03 -0.53 0.00 0.00 -0.55 0.00 0.00 66.41 65.36 1j40 h THR 39 Cb 0.19 1.51 0.00 0.00 -1.73 0.00 0.00 68.15 68.11 1j40 h THR 39 CO -0.00 0.01 0.00 0.11 -0.25 0.00 0.00 175.52 175.39 1j40 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.36 -2.59 116.57 118.90 1j40 h LYS 40 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1j40 h LYS 40 Cb 0.51 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.82 1j40 h LYS 40 CO 0.00 0.00 0.00 1.79 -0.57 0.00 0.00 179.45 180.67 1j40 h THR 41 N 0.00 0.00 -0.00 -0.16 1.35 -1.58 -1.24 112.91 111.27 1j40 h THR 41 Ca 0.00 -0.14 0.00 0.00 -0.55 0.00 0.00 66.41 65.72 1j40 h THR 41 Cb 0.27 1.05 0.00 0.00 -1.73 0.00 0.00 68.15 67.74 1j40 h THR 41 CO 0.00 0.00 -0.20 -1.22 -0.25 0.00 0.00 175.52 173.85 1j40 n TYR 42 N -2.92 0.00 -2.43 4.73 4.01 -0.98 -4.36 117.16 115.21 1j40 n TYR 42 Ca -0.02 0.00 -0.15 0.00 -0.16 0.00 0.00 57.90 57.57 1j40 n TYR 42 Cb 0.13 -0.19 0.03 0.00 -0.31 0.00 0.00 39.34 39.00 1j40 n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1j40 n PHE 43 N -0.95 2.20 0.27 -0.72 3.01 -0.47 -4.83 117.46 115.96 1j40 n PHE 43 Ca 0.12 -2.43 0.16 0.00 1.01 0.00 0.00 57.45 56.31 1j40 n PHE 43 Cb 0.31 -0.27 0.67 0.00 -0.01 0.00 0.00 39.48 40.19 1j40 n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1j40 h PRO 44 N 2.49 0.00 -0.00 -1.08 0.13 -1.76 -2.20 132.00 129.57 1j40 h PRO 44 Ca 0.14 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.27 1j40 h PRO 44 Cb 1.30 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.43 1j40 h PRO 44 CO 0.56 0.05 -0.05 -2.39 -0.23 0.00 0.00 178.00 175.95 1j40 n HIS 45 N -3.19 0.00 -3.96 1.56 1.44 -1.26 -4.84 115.22 104.98 1j40 n HIS 45 Ca 0.00 0.00 -0.31 0.00 -2.01 0.00 0.00 57.72 55.40 1j40 n HIS 45 Cb 0.31 -0.11 -0.05 0.00 0.12 0.00 0.00 29.99 30.26 1j40 n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1j40 s PHE 46 N -2.28 3.43 -0.39 -1.40 0.40 -0.83 -5.07 117.98 111.85 1j40 s PHE 46 Ca 0.36 0.21 -0.29 0.00 -0.60 0.00 0.00 56.93 56.61 1j40 s PHE 46 Cb 0.21 -1.73 0.02 0.00 0.51 0.00 0.00 43.02 42.03 1j40 s PHE 46 CO 0.42 0.58 1.12 0.34 0.70 0.00 0.00 175.22 178.37 1j40 s ASP 47 N -2.43 6.78 -0.06 1.36 2.15 -1.26 -4.94 116.67 118.28 1j40 s ASP 47 Ca 0.33 0.78 0.14 0.00 0.43 0.00 0.00 52.55 54.23 1j40 s ASP 47 Cb -0.13 -2.55 0.50 0.00 -0.30 0.00 0.00 42.92 40.45 1j40 s ASP 47 CO 0.26 -1.07 1.39 0.18 -0.17 0.00 0.00 175.17 175.76 1j40 n LEU 48 N 7.37 3.33 -4.54 -1.34 4.77 -1.26 -4.60 117.00 120.72 1j40 n LEU 48 Ca 0.12 -1.67 -0.41 0.00 -0.03 0.00 0.00 56.01 54.02 1j40 n LEU 48 Cb 0.48 -0.44 0.02 0.00 -2.33 0.00 0.00 43.42 41.14 1j40 n LEU 48 CO 0.65 0.64 0.36 -1.20 -1.33 0.00 0.00 177.39 176.51 1j40 n SER 49 N 0.84 0.27 -4.65 -1.43 7.64 -1.26 -4.86 113.62 110.18 1j40 n SER 49 Ca 0.18 0.94 -0.47 0.00 1.01 0.00 0.00 58.87 60.54 1j40 n SER 49 Cb 0.60 -1.26 -0.04 0.00 -1.01 0.00 0.00 64.21 62.50 1j40 n SER 49 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 1j40 n HIS 50 N -0.84 2.09 -0.69 1.43 -0.00 -1.26 -1.27 115.22 114.67 1j40 n HIS 50 Ca 0.11 0.37 0.00 0.00 0.46 0.00 0.00 57.72 58.66 1j40 n HIS 50 Cb 0.41 -2.48 0.00 0.00 -0.12 0.00 0.00 29.99 27.79 1j40 n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1j40 n GLY 51 N 3.04 0.83 3.62 1.57 0.00 -1.26 -5.01 105.19 107.99 1j40 n GLY 51 Ca 0.16 0.00 -0.54 0.00 0.00 0.00 0.00 46.02 45.65 1j40 n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1j40 n SER 52 N 0.00 1.81 -0.01 1.61 2.88 -0.39 -4.86 113.62 114.65 1j40 n SER 52 Ca 0.00 1.11 0.04 0.00 -1.33 0.00 0.00 58.87 58.68 1j40 n SER 52 Cb 0.00 -1.17 0.41 0.00 -0.75 0.00 0.00 64.21 62.70 1j40 n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1j40 h ALA 53 N 5.27 1.68 -0.29 -1.46 0.00 -1.90 -0.40 119.26 122.16 1j40 h ALA 53 Ca -0.47 -0.04 -0.10 0.00 0.00 0.00 0.00 54.91 54.30 1j40 h ALA 53 Cb 1.33 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 1j40 h ALA 53 CO 0.83 0.29 -0.19 1.96 0.00 0.00 0.00 179.25 182.14 1j40 h GLN 54 N 0.57 0.64 -0.66 0.00 4.20 -1.89 0.15 115.11 118.13 1j40 h GLN 54 Ca 0.15 -0.30 -0.08 0.00 0.06 0.00 0.00 58.65 58.48 1j40 h GLN 54 Cb -0.04 -0.01 -0.03 0.00 0.30 0.00 0.00 27.48 27.70 1j40 h GLN 54 CO -0.03 0.90 0.10 0.28 -0.67 0.00 0.00 178.83 179.40 1j40 h VAL 55 N 0.39 1.26 -0.45 -0.54 2.07 -1.72 -1.01 116.25 116.25 1j40 h VAL 55 Ca 0.06 -1.04 -0.00 0.00 0.82 0.00 0.00 66.70 66.53 1j40 h VAL 55 Cb 0.73 0.65 -0.02 0.00 -1.52 0.00 0.00 31.29 31.13 1j40 h VAL 55 CO 0.05 0.39 0.28 0.50 0.02 0.00 0.00 177.57 178.81 1j40 h LYS 56 N 1.02 0.61 -0.61 1.57 3.64 -0.82 0.10 116.57 122.08 1j40 h LYS 56 Ca 0.20 -0.05 -0.07 0.00 -1.27 0.00 0.00 60.65 59.45 1j40 h LYS 56 Cb 0.45 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 32.11 1j40 h LYS 56 CO 0.01 0.45 0.09 0.78 -2.27 0.00 0.00 179.45 178.51 1j40 h GLY 57 N 0.60 1.10 1.03 5.01 0.00 -0.74 -1.92 103.07 108.15 1j40 h GLY 57 Ca 0.16 -0.74 -0.10 0.00 0.00 0.00 0.00 47.33 46.66 1j40 h GLY 57 CO -0.03 0.68 -0.07 0.84 0.00 0.00 0.00 176.54 177.96 1j40 h HIS 58 N 0.93 0.99 -0.97 5.60 -0.00 -0.99 -2.39 115.15 118.32 1j40 h HIS 58 Ca 0.19 -0.20 0.09 0.00 -0.00 0.00 0.00 60.37 60.44 1j40 h HIS 58 Cb 0.44 -0.25 -0.07 0.00 -0.00 0.00 0.00 27.41 27.53 1j40 h HIS 58 CO 0.03 0.96 0.62 0.78 -0.00 0.00 0.00 177.93 180.32 1j40 h GLY 59 N 0.74 1.52 0.97 5.26 0.00 -0.60 -0.20 103.07 110.77 1j40 h GLY 59 Ca 0.13 -0.44 -0.06 0.00 0.00 0.00 0.00 47.33 46.96 1j40 h GLY 59 CO 0.04 0.25 0.05 1.70 0.00 0.00 0.00 176.54 178.59 1j40 h LYS 60 N 1.06 0.77 -0.66 4.80 3.64 -1.18 -0.92 116.57 124.08 1j40 h LYS 60 Ca 0.45 -0.22 -0.02 0.00 -1.27 0.00 0.00 60.65 59.59 1j40 h LYS 60 Cb 0.29 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 32.00 1j40 h LYS 60 CO -0.21 0.80 0.35 0.87 -2.27 0.00 0.00 179.45 178.99 1j40 h LYS 61 N 0.63 0.92 -0.16 1.90 1.57 -0.80 0.15 116.57 120.79 1j40 h LYS 61 Ca 0.14 -0.12 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 1j40 h LYS 61 Cb 0.42 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 1j40 h LYS 61 CO 0.01 0.71 0.05 0.28 -0.57 0.00 0.00 179.45 179.93 1j40 h VAL 62 N 0.90 1.17 -0.61 0.50 2.07 -0.96 -1.30 116.25 118.01 1j40 h VAL 62 Ca 0.23 -0.52 -0.02 0.00 0.82 0.00 0.00 66.70 67.21 1j40 h VAL 62 Cb 0.06 1.23 -0.03 0.00 -1.52 0.00 0.00 31.29 31.03 1j40 h VAL 62 CO -0.03 0.16 0.31 0.00 0.02 0.00 0.00 177.57 178.02 1j40 h ALA 63 N 0.88 0.78 -0.30 1.67 0.00 -1.00 -1.62 119.26 119.67 1j40 h ALA 63 Ca 0.05 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.78 1j40 h ALA 63 Cb 0.20 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1j40 h ALA 63 CO -0.00 0.33 -0.06 -0.44 0.00 0.00 0.00 179.25 179.08 1j40 h ASP 64 N 0.83 0.46 -0.65 0.00 3.32 -0.84 0.07 116.42 119.60 1j40 h ASP 64 Ca 0.21 -0.10 -0.07 0.00 0.02 0.00 0.00 57.03 57.09 1j40 h ASP 64 Cb 0.09 -0.12 -0.03 0.00 0.22 0.00 0.00 39.33 39.50 1j40 h ASP 64 CO -0.03 0.57 0.14 0.00 -1.72 0.00 0.00 179.24 178.21 1j40 h ALA 65 N 1.48 0.99 -0.62 3.45 0.00 -0.86 -1.42 119.26 122.28 1j40 h ALA 65 Ca 0.09 -0.25 -0.09 0.00 0.00 0.00 0.00 54.91 54.67 1j40 h ALA 65 Cb 0.39 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 1j40 h ALA 65 CO 0.02 0.65 0.04 -0.07 0.00 0.00 0.00 179.25 179.89 1j40 h LEU 66 N 1.02 1.02 -0.66 0.00 3.38 -0.42 -0.88 115.31 118.77 1j40 h LEU 66 Ca 0.21 -0.27 0.03 0.00 0.09 0.00 0.00 57.88 57.94 1j40 h LEU 66 Cb 0.38 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.82 1j40 h LEU 66 CO 0.01 1.05 0.40 0.74 0.09 0.00 0.00 178.44 180.73 1j40 h THR 67 N 0.98 1.07 -0.78 0.22 2.02 -0.77 0.17 112.91 115.82 1j40 h THR 67 Ca 0.18 -0.27 -0.01 0.00 0.77 0.00 0.00 66.41 67.08 1j40 h THR 67 Cb 0.50 0.21 -0.04 0.00 -1.74 0.00 0.00 68.15 67.09 1j40 h THR 67 CO 0.02 0.14 0.44 -1.13 0.37 0.00 0.00 175.52 175.37 1j40 h ASN 68 N 0.79 0.96 -0.55 4.18 -1.24 -0.99 -1.27 115.58 117.45 1j40 h ASN 68 Ca 0.27 -0.08 -0.04 0.00 0.71 0.00 0.00 56.30 57.15 1j40 h ASN 68 Cb 0.04 -0.24 -0.02 0.00 0.73 0.00 0.00 38.32 38.83 1j40 h ASN 68 CO -0.12 0.76 0.17 0.00 -1.29 0.00 0.00 177.43 176.96 1j40 h ALA 69 N 1.23 0.72 -0.30 1.57 0.00 -0.41 -1.07 119.26 121.00 1j40 h ALA 69 Ca 0.28 -0.19 0.02 0.00 0.00 0.00 0.00 54.91 55.02 1j40 h ALA 69 Cb 0.00 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.56 1j40 h ALA 69 CO -0.05 0.38 0.13 0.28 0.00 0.00 0.00 179.25 180.00 1j40 h VAL 70 N 0.76 0.97 0.00 0.00 2.07 -0.77 -1.14 116.25 118.14 1j40 h VAL 70 Ca 0.18 -0.10 -0.00 0.00 0.82 0.00 0.00 66.70 67.59 1j40 h VAL 70 Cb 0.28 0.65 -0.00 0.00 -1.52 0.00 0.00 31.29 30.70 1j40 h VAL 70 CO -0.01 0.05 -0.02 0.00 0.02 0.00 0.00 177.57 177.61 1j40 h ALA 71 N 1.17 1.05 -0.70 1.67 0.00 -0.96 -2.88 119.26 118.62 1j40 h ALA 71 Ca 0.13 -0.02 -0.48 0.00 0.00 0.00 0.00 54.91 54.53 1j40 h ALA 71 Cb 0.06 -0.00 -0.42 0.00 0.00 0.00 0.00 17.79 17.43 1j40 h ALA 71 CO -0.10 0.03 -0.88 0.72 0.00 0.00 0.00 179.25 179.01 1j40 n HIS 72 N -3.19 2.44 0.20 0.00 8.25 -0.43 -4.91 115.22 117.58 1j40 n HIS 72 Ca -0.01 -2.22 0.16 0.00 -0.26 0.00 0.00 57.72 55.39 1j40 n HIS 72 Cb 0.19 -0.31 0.81 0.00 1.12 0.00 0.00 29.99 31.80 1j40 n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1j40 h VAL 73 N 2.92 0.54 -0.38 1.59 3.04 -0.99 0.37 116.25 123.34 1j40 h VAL 73 Ca 0.26 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.95 1j40 h VAL 73 Cb 1.47 0.86 0.00 0.00 -2.01 0.00 0.00 31.29 31.61 1j40 h VAL 73 CO 0.64 0.00 0.00 0.47 -1.01 0.00 0.00 177.57 177.67 1j40 n ASP 74 N -3.92 2.93 -2.77 3.17 8.00 -1.26 -4.26 116.55 118.43 1j40 n ASP 74 Ca 0.01 -1.93 -0.01 0.00 0.71 0.00 0.00 54.79 53.58 1j40 n ASP 74 Cb 0.31 -0.24 0.07 0.00 -0.02 0.00 0.00 41.12 41.24 1j40 n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1j40 n ASP 75 N 1.13 0.55 -0.15 -2.24 2.03 0.08 -4.99 116.55 112.97 1j40 n ASP 75 Ca 0.19 -2.13 -0.12 0.00 0.52 0.00 0.00 54.79 53.25 1j40 n ASP 75 Cb 0.51 -0.09 -0.01 0.00 -0.72 0.00 0.00 41.12 40.81 1j40 n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1j40 h MET 76 N 2.13 0.91 -0.80 -0.67 2.86 -1.63 -1.13 114.93 116.61 1j40 h MET 76 Ca -0.23 -0.39 0.14 0.00 -2.06 0.00 0.00 59.70 57.16 1j40 h MET 76 Cb 1.27 -0.03 -0.09 0.00 0.06 0.00 0.00 31.60 32.81 1j40 h MET 76 CO 0.08 1.05 0.37 -1.35 1.06 0.00 0.00 176.91 178.12 1j40 h PRO 77 N 0.75 0.51 -0.01 -0.22 0.11 -1.94 0.31 132.00 131.52 1j40 h PRO 77 Ca 0.10 -0.03 -0.00 0.00 0.11 0.00 0.00 66.00 66.18 1j40 h PRO 77 Cb 0.76 -0.12 -0.00 0.00 0.11 0.00 0.00 31.00 31.76 1j40 h PRO 77 CO 0.06 0.34 -0.01 -0.97 -0.21 0.00 0.00 178.00 177.21 1j40 h ASN 78 N 0.53 0.03 -0.63 -2.05 -0.73 -1.90 -2.52 115.58 108.30 1j40 h ASN 78 Ca 0.44 -0.48 0.03 0.00 1.87 0.00 0.00 56.30 58.15 1j40 h ASN 78 Cb 0.64 -0.01 -0.03 0.00 0.27 0.00 0.00 38.32 39.19 1j40 h ASN 78 CO -0.38 0.50 0.42 0.00 -0.37 0.00 0.00 177.43 177.60 1j40 h ALA 79 N 0.52 1.63 -0.67 1.57 0.00 -0.92 -2.39 119.26 119.00 1j40 h ALA 79 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1j40 h ALA 79 Cb 0.50 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1j40 h ALA 79 CO 0.00 0.30 0.00 1.28 0.00 0.00 0.00 179.25 180.84 1j40 n LEU 80 N -4.46 4.73 -0.12 0.00 4.77 0.07 -4.69 117.00 117.31 1j40 n LEU 80 Ca 0.07 -2.39 -0.05 0.00 -0.03 0.00 0.00 56.01 53.61 1j40 n LEU 80 Cb 0.11 -0.58 0.03 0.00 -2.33 0.00 0.00 43.42 40.66 1j40 n LEU 80 CO 0.35 0.84 0.86 -1.28 -1.33 0.00 0.00 177.39 176.83 1j40 h SER 81 N 4.20 -0.13 -0.56 -1.43 0.87 -0.96 0.14 113.55 115.68 1j40 h SER 81 Ca 0.00 0.09 -0.09 0.00 -1.23 0.00 0.00 61.79 60.56 1j40 h SER 81 Cb 1.41 0.15 -0.02 0.00 -0.44 0.00 0.00 62.40 63.50 1j40 h SER 81 CO 0.21 -0.03 -0.01 0.00 -0.53 0.00 0.00 176.83 176.47 1j40 h ALA 82 N 1.34 0.75 -0.58 6.23 0.00 -1.84 -1.49 119.26 123.67 1j40 h ALA 82 Ca 0.19 -0.30 -0.06 0.00 0.00 0.00 0.00 54.91 54.74 1j40 h ALA 82 Cb 0.27 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 1j40 h ALA 82 CO -0.31 0.58 0.13 1.25 0.00 0.00 0.00 179.25 180.91 1j40 h LEU 83 N 0.87 0.89 -1.24 0.00 5.85 -1.73 -1.38 115.31 118.57 1j40 h LEU 83 Ca 0.16 -0.24 -0.08 0.00 0.84 0.00 0.00 57.88 58.56 1j40 h LEU 83 Cb 0.55 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.34 1j40 h LEU 83 CO 0.03 0.90 -0.32 0.77 -0.34 0.00 0.00 178.44 179.48 1j40 h SER 84 N 0.84 0.10 -0.24 1.25 4.64 -0.62 -1.07 113.55 118.45 1j40 h SER 84 Ca 0.18 -0.03 -0.01 0.00 -0.47 0.00 0.00 61.79 61.46 1j40 h SER 84 Cb 0.36 -0.03 -0.01 0.00 -0.31 0.00 0.00 62.40 62.41 1j40 h SER 84 CO 0.00 0.42 0.12 0.44 -0.87 0.00 0.00 176.83 176.95 1j40 h ASP 85 N 0.09 0.31 -0.48 4.97 3.32 -0.96 -1.33 116.42 122.34 1j40 h ASP 85 Ca 0.01 -0.10 -0.03 0.00 0.02 0.00 0.00 57.03 56.93 1j40 h ASP 85 Cb 0.61 -0.08 -0.02 0.00 0.22 0.00 0.00 39.33 40.06 1j40 h ASP 85 CO 0.04 0.32 0.20 0.25 -1.72 0.00 0.00 179.24 178.33 1j40 h LEU 86 N 0.26 0.66 -0.28 1.55 5.85 -0.70 -0.57 115.31 122.09 1j40 h LEU 86 Ca 0.08 -0.16 -0.01 0.00 0.84 0.00 0.00 57.88 58.63 1j40 h LEU 86 Cb 0.09 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 40.94 1j40 h LEU 86 CO -0.01 0.64 0.15 0.45 -0.34 0.00 0.00 178.44 179.33 1j40 h HIS 87 N 0.63 0.38 -0.38 1.25 3.86 -1.21 0.41 115.15 120.09 1j40 h HIS 87 Ca 0.16 -0.01 -0.09 0.00 -1.16 0.00 0.00 60.37 59.27 1j40 h HIS 87 Cb 0.19 -0.12 -0.02 0.00 1.06 0.00 0.00 27.41 28.52 1j40 h HIS 87 CO 0.00 0.32 -0.14 0.00 0.86 0.00 0.00 177.93 178.97 1j40 h ALA 88 N 1.03 1.03 0.00 2.45 0.00 -1.02 0.16 119.26 122.91 1j40 h ALA 88 Ca 0.10 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 54.69 1j40 h ALA 88 Cb 0.06 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.69 1j40 h ALA 88 CO -0.02 0.58 -1.53 0.72 0.00 0.00 0.00 179.25 179.00 1j40 n HIS 89 N -4.16 0.00 0.02 0.00 8.25 -0.24 -4.68 115.22 114.41 1j40 n HIS 89 Ca 0.01 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.47 1j40 n HIS 89 Cb 0.37 -0.29 0.00 0.00 1.12 0.00 0.00 29.99 31.19 1j40 n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1j40 n LYS 90 N -1.92 0.00 0.09 -0.41 3.00 0.01 -4.92 118.16 114.01 1j40 n LYS 90 Ca -0.02 0.00 -0.13 0.00 -0.00 0.00 0.00 58.31 58.16 1j40 n LYS 90 Cb 0.36 -0.12 -0.08 0.00 0.00 0.00 0.00 35.03 35.19 1j40 n LYS 90 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 1j40 h LEU 91 N 0.00 -0.13 -0.08 3.14 3.38 -1.29 -3.46 115.31 116.87 1j40 h LEU 91 Ca 0.00 -0.06 -0.40 0.00 0.09 0.00 0.00 57.88 57.51 1j40 h LEU 91 Cb 0.00 0.03 0.10 0.00 0.09 0.00 0.00 40.66 40.89 1j40 h LEU 91 CO 0.00 -0.03 -0.65 0.54 0.09 0.00 0.00 178.44 178.39 1j40 n ARG 92 N -5.12 -6.69 -2.11 1.13 1.74 0.57 -4.93 116.66 101.24 1j40 n ARG 92 Ca -0.08 0.86 -0.41 0.00 -0.77 0.00 0.00 57.85 57.45 1j40 n ARG 92 Cb 0.12 -5.84 -0.03 0.00 -1.02 0.00 0.00 32.46 25.69 1j40 n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1j40 s VAL 93 N -3.26 2.94 0.32 1.55 1.01 -1.26 -4.95 120.40 116.75 1j40 s VAL 93 Ca 0.47 0.77 -0.29 0.00 0.00 0.00 0.00 61.98 62.93 1j40 s VAL 93 Cb -0.21 -3.49 -0.11 0.00 0.00 0.00 0.00 36.38 32.57 1j40 s VAL 93 CO 0.58 0.11 1.57 -0.67 0.00 0.00 0.00 175.10 176.69 1j40 n ASP 94 N 2.63 3.86 -0.34 3.32 -0.08 -1.26 -4.85 116.55 119.83 1j40 n ASP 94 Ca 0.07 1.17 0.36 0.00 -1.51 0.00 0.00 54.79 54.89 1j40 n ASP 94 Cb 0.41 -1.61 0.76 0.00 2.34 0.00 0.00 41.12 43.02 1j40 n ASP 94 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1j40 h PRO 95 N 4.19 0.00 0.00 -0.67 0.11 -2.01 -1.68 132.00 131.94 1j40 h PRO 95 Ca -0.48 -0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.62 1j40 h PRO 95 Cb 1.23 -0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.34 1j40 h PRO 95 CO 0.74 0.00 -0.02 -0.24 -0.21 0.00 0.00 178.00 178.27 1j40 h VAL 96 N 0.00 0.83 0.00 3.15 3.04 -2.04 -2.58 116.25 118.65 1j40 h VAL 96 Ca 0.58 -0.07 -0.05 0.00 -1.01 0.00 0.00 66.70 66.15 1j40 h VAL 96 Cb 2.34 1.04 -0.01 0.00 -2.01 0.00 0.00 31.29 32.65 1j40 h VAL 96 CO -0.01 0.02 -0.24 0.78 -1.01 0.00 0.00 177.57 177.11 1j40 h ASN 97 N 0.00 0.00 -0.08 3.17 4.21 -1.66 -2.86 115.58 118.36 1j40 h ASN 97 Ca -0.00 0.00 -0.06 0.00 1.21 0.00 0.00 56.30 57.45 1j40 h ASN 97 Cb 0.04 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.22 1j40 h ASN 97 CO 0.00 0.24 -0.10 -0.26 -1.29 0.00 0.00 177.43 176.03 1j40 h PHE 98 N 0.00 0.40 -0.06 1.19 -1.00 -1.64 -1.39 116.94 114.45 1j40 h PHE 98 Ca -0.00 -0.05 -0.10 0.00 2.81 0.00 0.00 57.97 60.63 1j40 h PHE 98 Cb 0.78 -0.11 -0.01 0.00 3.61 0.00 0.00 35.95 40.21 1j40 h PHE 98 CO 0.00 0.48 -0.41 0.87 -1.61 0.00 0.00 178.31 177.64 1j40 h LYS 99 N 0.36 0.12 -0.14 1.51 1.57 -1.66 -0.70 116.57 117.63 1j40 h LYS 99 Ca 0.07 -0.06 -0.07 0.00 -1.87 0.00 0.00 60.65 58.72 1j40 h LYS 99 Cb 0.40 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.70 1j40 h LYS 99 CO 0.02 0.52 -0.20 -0.07 -0.57 0.00 0.00 179.45 179.14 1j40 h LEU 100 N 0.10 0.42 -0.57 2.94 3.38 -1.34 -1.29 115.31 118.96 1j40 h LEU 100 Ca 0.01 -0.52 -0.05 0.00 0.09 0.00 0.00 57.88 57.41 1j40 h LEU 100 Cb 0.77 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.38 1j40 h LEU 100 CO 0.06 0.86 0.17 0.25 0.09 0.00 0.00 178.44 179.87 1j40 h LEU 101 N 0.00 0.84 -0.57 1.67 5.85 -1.25 -1.93 115.31 119.92 1j40 h LEU 101 Ca 0.02 -0.21 0.06 0.00 0.84 0.00 0.00 57.88 58.58 1j40 h LEU 101 Cb 0.76 -0.22 -0.05 0.00 0.37 0.00 0.00 40.66 41.52 1j40 h LEU 101 CO 0.05 0.83 0.27 0.28 -0.34 0.00 0.00 178.44 179.52 1j40 h SER 102 N 0.80 0.35 -0.69 1.25 0.02 -1.07 0.16 113.55 114.37 1j40 h SER 102 Ca 0.18 0.04 0.01 0.00 -0.84 0.00 0.00 61.79 61.18 1j40 h SER 102 Cb 0.30 -0.02 -0.03 0.00 0.14 0.00 0.00 62.40 62.79 1j40 h SER 102 CO -0.00 0.23 0.45 -0.74 -1.14 0.00 0.00 176.83 175.63 1j40 h HIS 103 N 0.50 0.88 0.00 3.45 -0.00 -1.05 -1.05 115.15 117.88 1j40 h HIS 103 Ca 0.26 0.02 -0.10 0.00 -0.00 0.00 0.00 60.37 60.55 1j40 h HIS 103 Cb 0.22 -0.30 -0.01 0.00 -0.00 0.00 0.00 27.41 27.32 1j40 h HIS 103 CO -0.12 0.56 -0.48 0.00 -0.00 0.00 0.00 177.93 177.89 1j40 h LEU 105 N 0.00 0.69 -0.62 0.00 3.38 -0.28 -1.17 115.31 117.30 1j40 h LEU 105 Ca -0.00 -0.28 0.01 0.00 0.09 0.00 0.00 57.88 57.70 1j40 h LEU 105 Cb 0.91 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.44 1j40 h LEU 105 CO 0.06 0.80 0.41 -0.07 0.09 0.00 0.00 178.44 179.73 1j40 h LEU 106 N 0.56 0.69 -0.55 1.67 3.38 -0.60 -0.87 115.31 119.59 1j40 h LEU 106 Ca 0.12 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1j40 h LEU 106 Cb 0.42 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.98 1j40 h LEU 106 CO 0.01 0.50 0.36 0.58 0.09 0.00 0.00 178.44 179.98 1j40 h VAL 107 N 0.82 1.15 -0.40 1.22 2.07 -1.01 0.18 116.25 120.28 1j40 h VAL 107 Ca 0.23 -0.29 -0.00 0.00 0.82 0.00 0.00 66.70 67.47 1j40 h VAL 107 Cb -0.07 0.35 -0.02 0.00 -1.52 0.00 0.00 31.29 30.04 1j40 h VAL 107 CO -0.06 0.14 0.25 0.74 0.02 0.00 0.00 177.57 178.66 1j40 h THR 108 N 0.74 1.12 -0.54 2.57 2.02 -0.93 -0.54 112.91 117.35 1j40 h THR 108 Ca 0.20 -0.27 -0.04 0.00 0.77 0.00 0.00 66.41 67.07 1j40 h THR 108 Cb -0.07 0.59 -0.02 0.00 -1.74 0.00 0.00 68.15 66.91 1j40 h THR 108 CO -0.04 0.12 0.19 -0.07 0.37 0.00 0.00 175.52 176.09 1j40 h LEU 109 N 0.53 0.77 -1.12 2.58 3.38 -0.85 -2.41 115.31 118.19 1j40 h LEU 109 Ca 0.14 -0.19 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 1j40 h LEU 109 Cb -0.01 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 40.50 1j40 h LEU 109 CO -0.03 0.76 0.45 0.00 0.09 0.00 0.00 178.44 179.71 1j40 h ALA 110 N 1.04 1.34 0.00 1.53 0.00 -0.39 0.60 119.26 123.37 1j40 h ALA 110 Ca 0.18 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 1j40 h ALA 110 Cb 0.25 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 17.72 1j40 h ALA 110 CO -0.01 0.56 -0.06 0.00 0.00 0.00 0.00 179.25 179.74 1j40 h ALA 111 N 1.42 1.00 0.00 0.00 0.00 -0.73 -3.30 119.26 117.66 1j40 h ALA 111 Ca 0.28 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 55.10 1j40 h ALA 111 Cb -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1j40 h ALA 111 CO -0.05 0.07 -1.49 0.72 0.00 0.00 0.00 179.25 178.50 1j40 n HIS 112 N -3.16 0.00 -3.21 0.00 -0.00 -0.94 -4.80 115.22 103.11 1j40 n HIS 112 Ca 0.01 0.00 -0.25 0.00 -0.00 0.00 0.00 57.72 57.48 1j40 n HIS 112 Cb 0.38 -0.27 -0.06 0.00 -0.00 0.00 0.00 29.99 30.04 1j40 n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1j40 n LEU 113 N -1.94 2.83 -0.20 2.41 4.77 0.16 -4.95 117.00 120.08 1j40 n LEU 113 Ca -0.04 -5.30 -0.02 0.00 -0.03 0.00 0.00 56.01 50.61 1j40 n LEU 113 Cb 0.36 -0.17 0.08 0.00 -2.33 0.00 0.00 43.42 41.36 1j40 n LEU 113 CO 0.21 2.18 1.04 1.55 -1.33 0.00 0.00 177.39 181.04 1j40 h PRO 114 N 3.63 0.54 -0.35 3.23 0.13 -1.81 -1.51 132.00 135.85 1j40 h PRO 114 Ca 0.14 -0.03 -0.12 0.00 -0.87 0.00 0.00 66.00 65.11 1j40 h PRO 114 Cb 0.70 -0.12 -0.01 0.00 0.13 0.00 0.00 31.00 31.70 1j40 h PRO 114 CO 0.71 0.36 -0.28 0.00 -0.23 0.00 0.00 178.00 178.55 1j40 h ALA 115 N 1.34 0.85 0.00 -0.56 0.00 -1.94 -3.27 119.26 115.67 1j40 h ALA 115 Ca 0.27 -0.39 -0.16 0.00 0.00 0.00 0.00 54.91 54.63 1j40 h ALA 115 Cb 0.21 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1j40 h ALA 115 CO -0.20 0.64 -0.77 0.93 0.00 0.00 0.00 179.25 179.85 1j40 h GLU 116 N 0.63 0.00 -3.00 0.00 3.07 -1.87 -3.39 114.58 110.01 1j40 h GLU 116 Ca 0.08 0.00 -0.70 0.00 -0.50 0.00 0.00 59.36 58.23 1j40 h GLU 116 Cb 0.80 0.00 -0.04 0.00 -0.84 0.00 0.00 28.75 28.66 1j40 h GLU 116 CO 0.07 0.77 3.18 0.34 -1.40 0.00 0.00 179.01 181.96 1j40 n PHE 117 N -3.33 2.62 -1.60 4.33 7.35 -0.60 -4.74 117.46 121.49 1j40 n PHE 117 Ca 0.01 -2.97 -0.30 0.00 -0.76 0.00 0.00 57.45 53.43 1j40 n PHE 117 Cb 0.83 -2.24 0.10 0.00 0.35 0.00 0.00 39.48 38.52 1j40 n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1j40 s THR 118 N 1.01 2.83 0.24 -2.13 -4.23 -1.26 -4.77 115.64 107.33 1j40 s THR 118 Ca 0.60 0.27 -0.05 0.00 -1.18 0.00 0.00 61.69 61.33 1j40 s THR 118 Cb 0.17 -3.05 0.20 0.00 1.34 0.00 0.00 72.50 71.17 1j40 s THR 118 CO -0.07 -0.35 1.76 -0.65 -0.54 0.00 0.00 174.62 174.77 1j40 h PRO 119 N -1.14 0.55 -0.59 3.99 0.11 -1.99 0.05 132.00 132.98 1j40 h PRO 119 Ca -0.48 -0.03 -0.10 0.00 0.11 0.00 0.00 66.00 65.50 1j40 h PRO 119 Cb 1.28 -0.12 -0.02 0.00 0.11 0.00 0.00 31.00 32.25 1j40 h PRO 119 CO 0.61 0.36 -0.04 0.00 -0.21 0.00 0.00 178.00 178.72 1j40 h ALA 120 N 1.50 0.82 -0.33 -0.75 0.00 -1.96 -0.87 119.26 117.66 1j40 h ALA 120 Ca 0.40 -0.33 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 1j40 h ALA 120 Cb 0.51 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1j40 h ALA 120 CO -0.33 0.67 -0.20 0.28 0.00 0.00 0.00 179.25 179.67 1j40 h VAL 121 N 0.95 1.29 -0.32 0.00 2.07 -1.77 -1.25 116.25 117.22 1j40 h VAL 121 Ca 0.16 -1.33 0.07 0.00 0.82 0.00 0.00 66.70 66.43 1j40 h VAL 121 Cb 0.60 1.43 -0.07 0.00 -1.52 0.00 0.00 31.29 31.72 1j40 h VAL 121 CO 0.04 0.43 -0.17 -0.74 0.02 0.00 0.00 177.57 177.15 1j40 h HIS 122 N 0.49 -0.43 -0.75 1.57 6.17 -0.85 0.12 115.15 121.47 1j40 h HIS 122 Ca 0.07 0.04 0.02 0.00 0.71 0.00 0.00 60.37 61.21 1j40 h HIS 122 Cb 0.74 0.24 -0.04 0.00 2.52 0.00 0.00 27.41 30.87 1j40 h HIS 122 CO 0.06 -0.25 0.49 0.00 0.71 0.00 0.00 177.93 178.94 1j40 h ALA 123 N 1.09 0.97 -0.44 5.26 0.00 -0.89 -0.50 119.26 124.75 1j40 h ALA 123 Ca 0.16 -0.04 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 1j40 h ALA 123 Cb 0.38 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1j40 h ALA 123 CO -0.40 0.32 0.04 0.77 0.00 0.00 0.00 179.25 179.98 1j40 h SER 124 N 0.97 0.73 -0.76 0.00 0.02 -0.69 -1.49 113.55 112.33 1j40 h SER 124 Ca 0.29 -0.28 -0.04 0.00 -0.84 0.00 0.00 61.79 60.92 1j40 h SER 124 Cb -0.05 -0.19 -0.03 0.00 0.14 0.00 0.00 62.40 62.26 1j40 h SER 124 CO -0.09 0.83 0.33 -0.07 -1.14 0.00 0.00 176.83 176.69 1j40 h LEU 125 N 0.61 1.03 -0.51 5.07 3.38 -0.54 0.15 115.31 124.49 1j40 h LEU 125 Ca 0.13 -0.16 -0.00 0.00 0.09 0.00 0.00 57.88 57.94 1j40 h LEU 125 Cb 0.43 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 1j40 h LEU 125 CO 0.01 0.90 0.30 -0.78 0.09 0.00 0.00 178.44 178.97 1j40 h ASP 126 N 1.09 0.62 -0.61 -0.43 3.58 -0.84 -0.17 116.42 119.66 1j40 h ASP 126 Ca 0.26 -0.06 -0.02 0.00 0.42 0.00 0.00 57.03 57.62 1j40 h ASP 126 Cb 0.18 -0.16 -0.03 0.00 1.72 0.00 0.00 39.33 41.04 1j40 h ASP 126 CO -0.03 0.50 0.29 0.11 -2.88 0.00 0.00 179.24 177.23 1j40 h LYS 127 N 0.68 0.88 -0.13 0.28 1.57 -0.92 -1.87 116.57 117.05 1j40 h LYS 127 Ca 0.18 -0.13 -0.00 0.00 -1.87 0.00 0.00 60.65 58.82 1j40 h LYS 127 Cb 0.00 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.15 1j40 h LYS 127 CO -0.03 0.71 0.06 0.35 -0.57 0.00 0.00 179.45 179.98 1j40 h PHE 128 N 0.83 0.19 -0.34 -1.35 3.57 -0.57 -0.72 116.94 118.56 1j40 h PHE 128 Ca 0.21 -0.01 -0.06 0.00 3.53 0.00 0.00 57.97 61.64 1j40 h PHE 128 Cb 0.13 -0.06 -0.02 0.00 2.79 0.00 0.00 35.95 38.79 1j40 h PHE 128 CO 0.00 0.24 -0.04 -0.07 -2.23 0.00 0.00 178.31 176.21 1j40 h LEU 129 N 0.09 0.52 -0.98 0.59 3.38 -0.96 0.21 115.31 118.16 1j40 h LEU 129 Ca 0.05 -0.11 -0.07 0.00 0.09 0.00 0.00 57.88 57.83 1j40 h LEU 129 Cb 0.12 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 1j40 h LEU 129 CO -0.01 0.62 0.00 0.00 0.09 0.00 0.00 178.44 179.15 1j40 h ALA 130 N 1.44 1.16 -0.45 1.53 0.00 -1.09 -0.67 119.26 121.17 1j40 h ALA 130 Ca 0.11 -0.25 -0.12 0.00 0.00 0.00 0.00 54.91 54.65 1j40 h ALA 130 Cb 0.40 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1j40 h ALA 130 CO 0.02 0.55 -0.18 1.03 0.00 0.00 0.00 179.25 180.67 1j40 h SER 131 N 0.70 0.94 -0.55 0.00 0.87 -0.07 -0.29 113.55 115.14 1j40 h SER 131 Ca 0.14 -0.39 -0.01 0.00 -1.23 0.00 0.00 61.79 60.30 1j40 h SER 131 Cb 0.42 -0.26 -0.03 0.00 -0.44 0.00 0.00 62.40 62.10 1j40 h SER 131 CO 0.02 1.12 0.30 0.58 -0.53 0.00 0.00 176.83 178.31 1j40 h VAL 132 N 0.76 1.18 -0.92 2.23 2.07 -0.77 -1.72 116.25 119.08 1j40 h VAL 132 Ca 0.11 -0.47 0.00 0.00 0.82 0.00 0.00 66.70 67.16 1j40 h VAL 132 Cb 0.74 0.49 -0.05 0.00 -1.52 0.00 0.00 31.29 30.95 1j40 h VAL 132 CO 0.06 0.20 0.59 0.28 0.02 0.00 0.00 177.57 178.72 1j40 h SER 133 N 0.74 1.08 -0.41 0.57 0.02 -0.87 -0.66 113.55 114.02 1j40 h SER 133 Ca 0.19 -0.04 0.01 0.00 -0.84 0.00 0.00 61.79 61.12 1j40 h SER 133 Cb 0.05 -0.27 -0.03 0.00 0.14 0.00 0.00 62.40 62.29 1j40 h SER 133 CO -0.03 0.80 0.25 0.74 -1.14 0.00 0.00 176.83 177.44 1j40 h THR 134 N 1.26 1.06 -0.65 -2.27 2.02 -0.53 -1.86 112.91 111.94 1j40 h THR 134 Ca 0.34 -0.17 -0.01 0.00 0.77 0.00 0.00 66.41 67.34 1j40 h THR 134 Cb -0.12 0.51 -0.03 0.00 -1.74 0.00 0.00 68.15 66.78 1j40 h THR 134 CO -0.07 0.09 0.39 0.58 0.37 0.00 0.00 175.52 176.88 1j40 h VAL 135 N 0.50 1.19 0.00 3.16 2.07 -0.93 -2.11 116.25 120.14 1j40 h VAL 135 Ca 0.16 -0.44 0.00 0.00 0.82 0.00 0.00 66.70 67.24 1j40 h VAL 135 Cb -0.01 0.30 0.00 0.00 -1.52 0.00 0.00 31.29 30.06 1j40 h VAL 135 CO -0.06 0.20 0.00 -0.07 0.02 0.00 0.00 177.57 177.66 1j40 h LEU 136 N 0.89 0.00 -2.37 2.57 3.38 -0.61 -2.16 115.31 117.02 1j40 h LEU 136 Ca 0.23 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.20 1j40 h LEU 136 Cb -0.01 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.74 1j40 h LEU 136 CO -0.04 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.84 1j40 n THR 137 N -3.06 0.61 0.28 0.22 -2.24 -0.75 -4.45 114.28 104.90 1j40 n THR 137 Ca 0.00 -0.81 0.17 0.00 -2.27 0.00 0.00 64.05 61.15 1j40 n THR 137 Cb 0.27 0.83 0.79 0.00 -2.10 0.00 0.00 70.33 70.12 1j40 n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1j40 h SER 138 N 3.19 0.00 -0.41 3.42 4.64 -0.69 -2.56 113.55 121.13 1j40 h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1j40 h SER 138 Cb 0.80 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.89 1j40 h SER 138 CO 0.00 0.04 0.00 0.29 -0.87 0.00 0.00 176.83 176.29 1j40 n LYS 139 N -3.21 3.07 -0.01 4.77 5.02 -1.26 -4.70 118.16 121.84 1j40 n LYS 139 Ca -0.01 -2.48 0.01 0.00 -2.02 0.00 0.00 58.31 53.82 1j40 n LYS 139 Cb 0.25 -1.57 0.33 0.00 -0.02 0.00 0.00 35.03 34.02 1j40 n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1j40 h TYR 140 N 2.55 0.56 0.00 2.13 -1.99 -1.78 -3.46 116.97 114.99 1j40 h TYR 140 Ca 0.00 -0.03 0.00 0.00 2.00 0.00 0.00 58.73 60.70 1j40 h TYR 140 Cb 1.09 -0.17 0.00 0.00 2.00 0.00 0.00 36.73 39.65 1j40 h TYR 140 CO 0.43 0.48 0.00 2.89 -0.00 0.00 0.00 178.16 181.96