#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 4.07 0.77 7.52 1.43 -1.26 -5.05 118.68 126.16 1j40 s LEU 2 Ca 0.00 1.20 -0.11 0.00 -1.03 0.00 0.00 54.13 54.18 1j40 s LEU 2 Cb 0.00 -3.41 0.05 0.00 0.03 0.00 0.00 46.19 42.86 1j40 s LEU 2 CO 0.00 -0.65 1.09 -0.94 0.23 0.00 0.00 176.35 176.08 1j40 s SER 3 N 1.32 4.77 0.30 2.29 1.04 -1.26 -4.81 113.70 117.34 1j40 s SER 3 Ca 0.41 1.31 0.05 0.00 0.48 0.00 0.00 55.95 58.20 1j40 s SER 3 Cb -0.15 -2.07 0.75 0.00 0.10 0.00 0.00 66.02 64.65 1j40 s SER 3 CO 0.08 -1.79 1.74 -0.65 0.98 0.00 0.00 173.24 173.60 1j40 h PRO 4 N -0.97 0.58 -0.70 4.02 0.11 -1.99 -0.68 132.00 132.37 1j40 h PRO 4 Ca -0.46 -0.03 -0.04 0.00 0.11 0.00 0.00 66.00 65.57 1j40 h PRO 4 Cb 1.26 -0.13 -0.03 0.00 0.11 0.00 0.00 31.00 32.21 1j40 h PRO 4 CO 0.60 0.38 0.28 0.00 -0.21 0.00 0.00 178.00 179.05 1j40 h ALA 5 N 1.67 0.92 -0.33 -0.75 0.00 -1.99 -0.36 119.26 118.42 1j40 h ALA 5 Ca 0.58 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 55.30 1j40 h ALA 5 Cb 1.00 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 1j40 h ALA 5 CO -0.44 0.54 0.21 -0.44 0.00 0.00 0.00 179.25 179.11 1j40 h ASP 6 N 1.01 0.40 -0.47 0.00 3.32 -1.60 -0.58 116.42 118.49 1j40 h ASP 6 Ca 0.23 -0.04 -0.00 0.00 0.02 0.00 0.00 57.03 57.24 1j40 h ASP 6 Cb 0.21 -0.10 -0.02 0.00 0.22 0.00 0.00 39.33 39.64 1j40 h ASP 6 CO -0.02 0.32 0.27 0.11 -1.72 0.00 0.00 179.24 178.21 1j40 h LYS 7 N 0.43 0.64 -0.27 3.56 1.57 -0.82 0.59 116.57 122.28 1j40 h LYS 7 Ca 0.12 -0.06 0.05 0.00 -1.87 0.00 0.00 60.65 58.88 1j40 h LYS 7 Cb -0.00 -0.13 -0.05 0.00 0.08 0.00 0.00 32.23 32.13 1j40 h LYS 7 CO -0.02 0.49 -0.03 1.15 -0.57 0.00 0.00 179.45 180.46 1j40 h THR 8 N 0.62 0.77 -0.48 -0.16 2.02 -0.93 -0.81 112.91 113.94 1j40 h THR 8 Ca 0.17 -0.01 -0.03 0.00 0.77 0.00 0.00 66.41 67.31 1j40 h THR 8 Cb 0.02 0.73 -0.02 0.00 -1.74 0.00 0.00 68.15 67.13 1j40 h THR 8 CO -0.03 0.01 0.19 0.78 0.37 0.00 0.00 175.52 176.84 1j40 h ASN 9 N 0.04 0.66 -0.31 4.18 2.35 -0.71 -1.19 115.58 120.59 1j40 h ASN 9 Ca 0.13 -0.17 -0.05 0.00 -0.55 0.00 0.00 56.30 55.66 1j40 h ASN 9 Cb 0.18 -0.17 -0.01 0.00 0.05 0.00 0.00 38.32 38.37 1j40 h ASN 9 CO -0.24 0.65 -0.00 0.58 -1.65 0.00 0.00 177.43 176.76 1j40 h VAL 10 N 0.63 1.26 -0.62 2.81 2.07 -0.78 -0.83 116.25 120.79 1j40 h VAL 10 Ca 0.16 -0.95 -0.04 0.00 0.82 0.00 0.00 66.70 66.69 1j40 h VAL 10 Cb 0.19 1.26 -0.03 0.00 -1.52 0.00 0.00 31.29 31.20 1j40 h VAL 10 CO -0.01 0.31 0.24 0.11 0.02 0.00 0.00 177.57 178.24 1j40 h LYS 11 N 0.35 0.94 -0.19 1.57 1.57 -1.04 -0.20 116.57 119.57 1j40 h LYS 11 Ca 0.09 -0.17 -0.02 0.00 -1.87 0.00 0.00 60.65 58.67 1j40 h LYS 11 Cb 0.44 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.59 1j40 h LYS 11 CO 0.02 0.80 0.04 0.00 -0.57 0.00 0.00 179.45 179.74 1j40 h ALA 12 N 1.09 0.25 -0.31 3.86 0.00 -1.11 -0.21 119.26 122.83 1j40 h ALA 12 Ca 0.21 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 1j40 h ALA 12 Cb 0.22 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1j40 h ALA 12 CO -0.02 -0.11 0.13 0.00 0.00 0.00 0.00 179.25 179.26 1j40 h ALA 13 N 0.85 0.40 -0.03 0.00 0.00 -0.99 -1.64 119.26 117.86 1j40 h ALA 13 Ca 0.06 -0.12 -0.13 0.00 0.00 0.00 0.00 54.91 54.72 1j40 h ALA 13 Cb 0.27 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1j40 h ALA 13 CO 0.00 -0.01 -0.57 2.35 0.00 0.00 0.00 179.25 181.02 1j40 h TRP 14 N 0.35 0.11 -0.45 0.00 2.91 -1.05 -2.15 115.95 115.66 1j40 h TRP 14 Ca 0.10 -0.04 -0.01 0.00 1.13 0.00 0.00 58.89 60.07 1j40 h TRP 14 Cb 0.17 -0.02 -0.02 0.00 -0.51 0.00 0.00 29.16 28.78 1j40 h TRP 14 CO -0.01 0.63 0.23 0.78 -1.03 0.00 0.00 178.44 179.05 1j40 h GLY 15 N 1.61 0.68 0.82 2.65 0.00 -0.85 -1.06 103.07 106.93 1j40 h GLY 15 Ca -0.00 -0.32 0.03 0.00 0.00 0.00 0.00 47.33 47.04 1j40 h GLY 15 CO 0.08 0.31 0.31 1.70 0.00 0.00 0.00 176.54 178.94 1j40 h LYS 16 N 0.59 0.60 -0.47 4.80 1.63 -1.10 -2.61 116.57 120.01 1j40 h LYS 16 Ca 0.16 -0.04 0.07 0.00 -0.85 0.00 0.00 60.65 59.99 1j40 h LYS 16 Cb 0.08 -0.14 -0.06 0.00 -0.60 0.00 0.00 32.23 31.52 1j40 h LYS 16 CO -0.02 0.40 0.11 0.28 -3.45 0.00 0.00 179.45 176.76 1j40 h VAL 17 N 0.62 0.77 0.00 2.00 2.07 -0.94 -3.45 116.25 117.31 1j40 h VAL 17 Ca 0.23 -0.09 0.00 0.00 0.82 0.00 0.00 66.70 67.66 1j40 h VAL 17 Cb 0.06 0.49 0.00 0.00 -1.52 0.00 0.00 31.29 30.33 1j40 h VAL 17 CO -0.12 0.05 0.00 0.61 0.02 0.00 0.00 177.57 178.13 1j40 n GLY 18 N -1.27 3.15 0.00 2.17 0.00 -0.44 -1.64 105.19 107.17 1j40 n GLY 18 Ca 0.05 -0.05 0.06 0.00 0.00 0.00 0.00 46.02 46.08 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 9.80 1.60 1.30 4.61 0.00 -1.26 -1.76 120.51 134.80 1j40 n ALA 19 Ca 0.00 -0.04 0.13 0.00 0.00 0.00 0.00 53.44 53.53 1j40 n ALA 19 Cb 0.00 -1.22 0.68 0.00 0.00 0.00 0.00 19.45 18.91 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 -1.52 0.00 -0.18 0.00 -0.00 -0.65 -4.25 115.22 108.62 1j40 n HIS 20 Ca 0.03 0.00 -0.02 0.00 -0.00 0.00 0.00 57.72 57.73 1j40 n HIS 20 Cb 0.15 -0.23 0.07 0.00 -0.00 0.00 0.00 29.99 29.99 1j40 n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1j40 h ALA 21 N 3.30 0.68 -0.21 -1.41 0.00 -1.48 -0.68 119.26 119.46 1j40 h ALA 21 Ca 0.00 0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1j40 h ALA 21 Cb 0.20 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1j40 h ALA 21 CO 0.00 -0.17 0.14 0.78 0.00 0.00 0.00 179.25 180.00 1j40 h GLY 22 N 0.42 0.30 0.52 0.00 0.00 -1.84 0.96 103.07 103.42 1j40 h GLY 22 Ca 0.26 -0.11 0.07 0.00 0.00 0.00 0.00 47.33 47.55 1j40 h GLY 22 CO -0.24 0.11 0.21 -2.09 0.00 0.00 0.00 176.54 174.53 1j40 h GLU 23 N 0.28 0.40 -0.27 4.80 4.81 -1.73 -1.64 114.58 121.23 1j40 h GLU 23 Ca 0.08 -0.02 -0.11 0.00 -0.13 0.00 0.00 59.36 59.18 1j40 h GLU 23 Cb -0.03 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.25 1j40 h GLU 23 CO -0.02 0.26 -0.28 1.88 -0.73 0.00 0.00 179.01 180.13 1j40 h TYR 24 N 0.41 0.62 -0.53 0.92 0.05 -0.76 -0.54 116.97 117.14 1j40 h TYR 24 Ca 0.26 -0.14 0.01 0.00 0.05 0.00 0.00 58.73 58.90 1j40 h TYR 24 Cb 0.27 -0.15 -0.03 0.00 1.01 0.00 0.00 36.73 37.84 1j40 h TYR 24 CO -0.15 0.77 0.35 0.78 -1.05 0.00 0.00 178.16 178.87 1j40 h GLY 25 N 1.03 0.75 1.01 3.88 0.00 -0.42 0.29 103.07 109.61 1j40 h GLY 25 Ca 0.06 -0.28 -0.06 0.00 0.00 0.00 0.00 47.33 47.05 1j40 h GLY 25 CO 0.06 0.27 0.12 0.00 0.00 0.00 0.00 176.54 176.99 1j40 h ALA 26 N 1.20 0.76 -0.75 3.60 0.00 -0.96 -1.51 119.26 121.59 1j40 h ALA 26 Ca 0.20 -0.24 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 1j40 h ALA 26 Cb -0.08 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 1j40 h ALA 26 CO -0.04 0.49 0.40 1.49 0.00 0.00 0.00 179.25 181.58 1j40 h GLU 27 N 0.84 1.05 -0.69 0.00 4.81 -0.84 -0.44 114.58 119.31 1j40 h GLU 27 Ca 0.18 -0.13 -0.06 0.00 -0.13 0.00 0.00 59.36 59.22 1j40 h GLU 27 Cb 0.38 -0.20 -0.03 0.00 0.63 0.00 0.00 28.75 29.53 1j40 h GLU 27 CO 0.01 0.79 0.19 0.00 -0.73 0.00 0.00 179.01 179.27 1j40 h ALA 28 N 1.20 0.90 -0.31 2.92 0.00 -0.70 0.11 119.26 123.38 1j40 h ALA 28 Ca 0.26 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1j40 h ALA 28 Cb 0.06 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1j40 h ALA 28 CO -0.04 0.60 0.13 -0.07 0.00 0.00 0.00 179.25 179.88 1j40 h LEU 29 N 1.02 0.42 -0.54 0.00 3.38 -0.88 -0.15 115.31 118.56 1j40 h LEU 29 Ca 0.22 -0.15 0.03 0.00 0.09 0.00 0.00 57.88 58.07 1j40 h LEU 29 Cb 0.33 -0.11 -0.04 0.00 0.09 0.00 0.00 40.66 40.93 1j40 h LEU 29 CO -0.00 0.45 0.31 -0.08 0.09 0.00 0.00 178.44 179.21 1j40 h GLU 30 N 0.35 0.59 -0.78 1.13 4.81 -0.80 0.39 114.58 120.28 1j40 h GLU 30 Ca 0.10 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.30 1j40 h GLU 30 Cb 0.16 -0.13 -0.04 0.00 0.63 0.00 0.00 28.75 29.37 1j40 h GLU 30 CO -0.01 0.39 0.49 0.00 -0.73 0.00 0.00 179.01 179.15 1j40 h ARG 31 N 0.61 1.05 -0.34 1.92 3.08 -0.61 -1.89 114.38 118.20 1j40 h ARG 31 Ca 0.23 -0.08 -0.01 0.00 0.07 0.00 0.00 59.98 60.18 1j40 h ARG 31 Cb 0.07 -0.23 -0.02 0.00 0.08 0.00 0.00 29.97 29.88 1j40 h ARG 31 CO -0.12 0.72 0.16 1.98 -1.07 0.00 0.00 179.97 181.64 1j40 h MET 32 N 1.06 0.49 -0.77 0.04 4.05 -0.50 0.43 114.93 119.74 1j40 h MET 32 Ca 0.28 -0.08 -0.04 0.00 -0.28 0.00 0.00 59.70 59.59 1j40 h MET 32 Cb -0.07 -0.09 -0.03 0.00 -0.80 0.00 0.00 31.60 30.61 1j40 h MET 32 CO -0.06 0.46 0.31 0.74 0.23 0.00 0.00 176.91 178.59 1j40 h PHE 33 N 0.41 1.15 -0.05 1.39 0.04 -0.66 0.23 116.94 119.44 1j40 h PHE 33 Ca 0.12 -0.08 -0.12 0.00 2.80 0.00 0.00 57.97 60.69 1j40 h PHE 33 Cb 0.13 -0.35 0.01 0.00 2.20 0.00 0.00 35.95 37.94 1j40 h PHE 33 CO -0.01 0.86 -0.44 -0.07 -0.60 0.00 0.00 178.31 178.05 1j40 h LEU 34 N 1.11 0.47 -0.22 1.54 3.38 -1.24 -3.23 115.31 117.11 1j40 h LEU 34 Ca 0.26 -0.69 -0.22 0.00 0.09 0.00 0.00 57.88 57.32 1j40 h LEU 34 Cb 0.19 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.80 1j40 h LEU 34 CO -0.02 1.09 -0.89 0.28 0.09 0.00 0.00 178.44 178.99 1j40 h SER 35 N -0.12 0.54 -2.46 -0.43 0.02 -0.81 -3.38 113.55 106.92 1j40 h SER 35 Ca -0.04 -0.41 -0.59 0.00 -0.84 0.00 0.00 61.79 59.90 1j40 h SER 35 Cb 1.12 -0.16 -0.40 0.00 0.14 0.00 0.00 62.40 63.09 1j40 h SER 35 CO 0.09 1.20 -0.80 0.49 -1.14 0.00 0.00 176.83 176.66 1j40 n PHE 36 N -3.77 1.40 0.27 3.45 3.72 0.79 -4.99 117.46 118.32 1j40 n PHE 36 Ca -0.06 -3.84 0.17 0.00 -0.05 0.00 0.00 57.45 53.68 1j40 n PHE 36 Cb 0.80 -0.30 0.92 0.00 -0.94 0.00 0.00 39.48 39.96 1j40 n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 1j40 h PRO 37 N 4.90 0.00 -0.06 -1.08 0.11 -1.73 -0.34 132.00 133.80 1j40 h PRO 37 Ca 0.18 0.00 0.02 0.00 0.11 0.00 0.00 66.00 66.31 1j40 h PRO 37 Cb 0.80 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.91 1j40 h PRO 37 CO 0.59 0.00 0.08 1.79 -0.21 0.00 0.00 178.00 180.25 1j40 h THR 38 N 0.00 0.46 0.00 -1.15 1.35 -1.91 -0.98 112.91 110.67 1j40 h THR 38 Ca 0.04 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 65.89 1j40 h THR 38 Cb 0.29 0.94 -0.00 0.00 -1.73 0.00 0.00 68.15 67.64 1j40 h THR 38 CO -0.00 0.00 -0.05 0.71 -0.25 0.00 0.00 175.52 175.93 1j40 h THR 39 N 0.00 0.22 0.00 6.82 1.35 -1.37 -1.96 112.91 117.97 1j40 h THR 39 Ca 0.03 -0.40 0.00 0.00 -0.55 0.00 0.00 66.41 65.49 1j40 h THR 39 Cb 0.19 1.32 0.00 0.00 -1.73 0.00 0.00 68.15 67.92 1j40 h THR 39 CO -0.00 0.05 0.00 0.11 -0.25 0.00 0.00 175.52 175.43 1j40 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.36 -2.73 116.57 118.77 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 0.31 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.62 1j40 h LYS 40 CO 0.01 0.00 0.00 1.79 -0.57 0.00 0.00 179.45 180.68 1j40 h THR 41 N 0.00 0.00 -0.01 -0.16 1.35 -1.52 -0.53 112.91 112.05 1j40 h THR 41 Ca 0.00 -0.09 0.00 0.00 -0.55 0.00 0.00 66.41 65.77 1j40 h THR 41 Cb 0.31 0.87 0.00 0.00 -1.73 0.00 0.00 68.15 67.60 1j40 h THR 41 CO 0.00 0.00 -0.25 -1.22 -0.25 0.00 0.00 175.52 173.80 1j40 n TYR 42 N -2.70 0.00 -2.23 4.73 4.01 -1.03 -4.33 117.16 115.61 1j40 n TYR 42 Ca -0.01 0.00 -0.13 0.00 -0.16 0.00 0.00 57.90 57.60 1j40 n TYR 42 Cb 0.10 -0.14 0.05 0.00 -0.31 0.00 0.00 39.34 39.04 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 -0.76 1.92 0.26 -0.72 3.01 -0.21 -4.82 117.46 116.14 1j40 n PHE 43 Ca 0.12 -2.04 0.15 0.00 1.01 0.00 0.00 57.45 56.69 1j40 n PHE 43 Cb 0.34 -0.29 0.64 0.00 -0.01 0.00 0.00 39.48 40.15 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 2.12 0.00 -0.00 -1.08 0.13 -1.75 -1.21 132.00 130.21 1j40 h PRO 44 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 1j40 h PRO 44 Cb 1.43 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.56 1j40 h PRO 44 CO 0.49 0.08 -0.09 -2.39 -0.23 0.00 0.00 178.00 175.87 1j40 n HIS 45 N -3.24 0.00 -3.02 1.56 1.44 -1.26 -4.88 115.22 105.82 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 0.33 -0.35 -0.04 0.00 0.12 0.00 0.00 29.99 30.05 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 -2.78 3.45 -0.27 -1.40 0.40 -0.46 -5.04 117.98 111.88 1j40 s PHE 46 Ca 0.20 1.01 -0.29 0.00 -0.60 0.00 0.00 56.93 57.25 1j40 s PHE 46 Cb 0.19 -2.40 0.00 0.00 0.51 0.00 0.00 43.02 41.33 1j40 s PHE 46 CO 0.52 -0.00 1.20 0.34 0.70 0.00 0.00 175.22 177.98 1j40 s ASP 47 N -2.93 6.86 -0.12 1.36 2.15 -1.26 -4.91 116.67 117.81 1j40 s ASP 47 Ca 0.50 1.28 0.15 0.00 0.43 0.00 0.00 52.55 54.92 1j40 s ASP 47 Cb -0.10 -2.54 0.54 0.00 -0.30 0.00 0.00 42.92 40.52 1j40 s ASP 47 CO 0.28 -0.91 1.46 0.18 -0.17 0.00 0.00 175.17 176.01 1j40 n LEU 48 N 7.03 4.01 -4.63 -1.34 4.77 -1.26 -4.36 117.00 121.23 1j40 n LEU 48 Ca 0.13 -2.61 -0.30 0.00 -0.03 0.00 0.00 56.01 53.20 1j40 n LEU 48 Cb 0.46 -0.48 0.18 0.00 -2.33 0.00 0.00 43.42 41.25 1j40 n LEU 48 CO 0.59 0.72 0.63 -0.94 -1.33 0.00 0.00 177.39 177.06 1j40 s SER 49 N -1.35 2.48 0.21 -1.43 1.04 -1.26 -4.85 113.70 108.53 1j40 s SER 49 Ca 0.40 1.89 -0.32 0.00 0.48 0.00 0.00 55.95 58.40 1j40 s SER 49 Cb 0.29 -2.44 -0.12 0.00 0.10 0.00 0.00 66.02 63.84 1j40 s SER 49 CO 0.15 -3.33 1.70 1.57 0.98 0.00 0.00 173.24 174.31 1j40 n HIS 50 N -4.36 2.70 -1.26 5.02 -0.00 -1.26 -1.07 115.22 114.98 1j40 n HIS 50 Ca 0.08 0.08 -0.09 0.00 0.46 0.00 0.00 57.72 58.25 1j40 n HIS 50 Cb 0.53 -2.66 -0.04 0.00 -0.12 0.00 0.00 29.99 27.71 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 3.81 1.05 3.67 1.57 0.00 -1.26 -4.90 105.19 109.13 1j40 n GLY 51 Ca 0.16 -0.44 -0.60 0.00 0.00 0.00 0.00 46.02 45.14 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 0.13 1.59 0.24 1.61 2.88 -0.23 -4.84 113.62 115.00 1j40 n SER 52 Ca -0.09 1.13 0.07 0.00 -1.33 0.00 0.00 58.87 58.65 1j40 n SER 52 Cb 0.34 -1.04 0.59 0.00 -0.75 0.00 0.00 64.21 63.35 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 5.54 1.91 -0.18 -1.46 0.00 -1.89 -1.11 119.26 122.06 1j40 h ALA 53 Ca -0.47 -0.05 -0.12 0.00 0.00 0.00 0.00 54.91 54.27 1j40 h ALA 53 Cb 1.35 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.13 1j40 h ALA 53 CO 0.89 0.07 -0.38 0.37 0.00 0.00 0.00 179.25 180.21 1j40 h GLN 54 N 0.02 0.57 -0.81 0.00 4.15 -1.88 0.82 115.11 117.97 1j40 h GLN 54 Ca 0.01 -0.37 0.01 0.00 0.77 0.00 0.00 58.65 59.06 1j40 h GLN 54 Cb 0.08 0.05 -0.04 0.00 0.21 0.00 0.00 27.48 27.78 1j40 h GLN 54 CO 0.01 0.99 0.54 0.28 -1.93 0.00 0.00 178.83 178.71 1j40 h VAL 55 N 0.22 1.21 -0.66 2.39 2.07 -1.70 -1.35 116.25 118.44 1j40 h VAL 55 Ca 0.00 -0.38 -0.07 0.00 0.82 0.00 0.00 66.70 67.07 1j40 h VAL 55 Cb 0.98 0.01 -0.03 0.00 -1.52 0.00 0.00 31.29 30.73 1j40 h VAL 55 CO 0.08 0.20 0.15 0.11 0.02 0.00 0.00 177.57 178.14 1j40 h LYS 56 N 1.11 1.05 -0.74 1.57 1.57 -0.97 -0.10 116.57 120.06 1j40 h LYS 56 Ca 0.30 -0.26 0.05 0.00 -1.87 0.00 0.00 60.65 58.87 1j40 h LYS 56 Cb -0.13 -0.14 -0.05 0.00 0.08 0.00 0.00 32.23 32.00 1j40 h LYS 56 CO -0.06 0.95 0.45 0.78 -0.57 0.00 0.00 179.45 181.00 1j40 h GLY 57 N 0.98 1.09 1.04 3.86 0.00 -0.59 -1.50 103.07 107.95 1j40 h GLY 57 Ca 0.20 -0.33 -0.08 0.00 0.00 0.00 0.00 47.33 47.12 1j40 h GLY 57 CO 0.00 0.25 0.02 0.84 0.00 0.00 0.00 176.54 177.65 1j40 h HIS 58 N 0.86 1.06 -0.97 5.60 -0.00 -0.65 -2.36 115.15 118.68 1j40 h HIS 58 Ca 0.31 -0.18 0.08 0.00 -0.00 0.00 0.00 60.37 60.58 1j40 h HIS 58 Cb 0.10 -0.28 -0.07 0.00 -0.00 0.00 0.00 27.41 27.16 1j40 h HIS 58 CO -0.05 0.95 0.63 0.78 -0.00 0.00 0.00 177.93 180.24 1j40 h GLY 59 N 0.87 1.47 0.94 5.26 0.00 -0.58 -0.22 103.07 110.81 1j40 h GLY 59 Ca 0.16 -0.44 -0.03 0.00 0.00 0.00 0.00 47.33 47.02 1j40 h GLY 59 CO 0.02 0.29 0.14 1.70 0.00 0.00 0.00 176.54 178.69 1j40 h LYS 60 N 1.09 0.62 -0.37 4.80 3.64 -0.97 -0.61 116.57 124.76 1j40 h LYS 60 Ca 0.43 -0.13 -0.00 0.00 -1.27 0.00 0.00 60.65 59.68 1j40 h LYS 60 Cb 0.25 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 31.96 1j40 h LYS 60 CO -0.18 0.61 0.22 0.87 -2.27 0.00 0.00 179.45 178.70 1j40 h LYS 61 N 0.50 0.51 -0.06 1.90 1.57 -0.81 0.10 116.57 120.28 1j40 h LYS 61 Ca 0.13 -0.05 0.01 0.00 -1.87 0.00 0.00 60.65 58.88 1j40 h LYS 61 Cb 0.24 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.43 1j40 h LYS 61 CO -0.01 0.39 -0.02 0.28 -0.57 0.00 0.00 179.45 179.52 1j40 h VAL 62 N 0.49 0.92 -0.62 0.50 2.07 -1.01 -1.72 116.25 116.87 1j40 h VAL 62 Ca 0.13 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.67 1j40 h VAL 62 Cb 0.01 0.92 -0.04 0.00 -1.52 0.00 0.00 31.29 30.67 1j40 h VAL 62 CO -0.02 0.00 0.40 0.00 0.02 0.00 0.00 177.57 177.96 1j40 h ALA 63 N 1.04 0.80 -0.64 1.67 0.00 -0.93 -1.52 119.26 119.68 1j40 h ALA 63 Ca 0.03 -0.03 -0.06 0.00 0.00 0.00 0.00 54.91 54.85 1j40 h ALA 63 Cb 0.06 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.60 1j40 h ALA 63 CO -0.07 0.17 0.15 -0.44 0.00 0.00 0.00 179.25 179.07 1j40 h ASP 64 N 0.79 0.95 -0.75 0.00 3.32 -0.63 0.11 116.42 120.21 1j40 h ASP 64 Ca 0.24 -0.19 -0.03 0.00 0.02 0.00 0.00 57.03 57.07 1j40 h ASP 64 Cb -0.03 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 39.24 1j40 h ASP 64 CO -0.08 0.92 0.34 0.00 -1.72 0.00 0.00 179.24 178.70 1j40 h ALA 65 N 1.20 0.97 -0.51 3.45 0.00 -0.93 -1.05 119.26 122.39 1j40 h ALA 65 Ca 0.20 -0.16 -0.07 0.00 0.00 0.00 0.00 54.91 54.88 1j40 h ALA 65 Cb 0.34 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1j40 h ALA 65 CO 0.00 0.55 0.05 -0.07 0.00 0.00 0.00 179.25 179.78 1j40 h LEU 66 N 1.06 0.83 -0.64 0.00 3.38 -0.50 -0.78 115.31 118.66 1j40 h LEU 66 Ca 0.25 -0.28 0.06 0.00 0.09 0.00 0.00 57.88 58.01 1j40 h LEU 66 Cb 0.15 -0.22 -0.06 0.00 0.09 0.00 0.00 40.66 40.62 1j40 h LEU 66 CO -0.03 0.91 0.35 0.74 0.09 0.00 0.00 178.44 180.49 1j40 h THR 67 N 0.73 0.95 -0.71 0.22 2.02 -0.55 -0.16 112.91 115.41 1j40 h THR 67 Ca 0.15 -0.22 -0.02 0.00 0.77 0.00 0.00 66.41 67.09 1j40 h THR 67 Cb 0.45 0.25 -0.03 0.00 -1.74 0.00 0.00 68.15 67.08 1j40 h THR 67 CO 0.02 0.12 0.36 -1.13 0.37 0.00 0.00 175.52 175.25 1j40 h ASN 68 N 0.64 0.91 -0.72 4.18 -1.24 -0.99 -1.47 115.58 116.90 1j40 h ASN 68 Ca 0.29 -0.12 -0.06 0.00 0.71 0.00 0.00 56.30 57.12 1j40 h ASN 68 Cb 0.20 -0.23 -0.03 0.00 0.73 0.00 0.00 38.32 38.98 1j40 h ASN 68 CO -0.19 0.77 0.21 0.00 -1.29 0.00 0.00 177.43 176.94 1j40 h ALA 69 N 1.18 1.00 -0.58 1.57 0.00 -0.48 -1.11 119.26 120.83 1j40 h ALA 69 Ca 0.25 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 1j40 h ALA 69 Cb 0.09 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.57 1j40 h ALA 69 CO -0.03 0.66 0.35 0.28 0.00 0.00 0.00 179.25 180.50 1j40 h VAL 70 N 1.08 1.18 0.00 0.00 2.07 -0.80 -0.53 116.25 119.25 1j40 h VAL 70 Ca 0.23 -0.40 -0.00 0.00 0.82 0.00 0.00 66.70 67.35 1j40 h VAL 70 Cb 0.32 0.39 -0.00 0.00 -1.52 0.00 0.00 31.29 30.48 1j40 h VAL 70 CO -0.00 0.18 -0.01 0.00 0.02 0.00 0.00 177.57 177.75 1j40 h ALA 71 N 1.17 1.01 -0.29 1.67 0.00 -0.77 -2.67 119.26 119.39 1j40 h ALA 71 Ca 0.21 -0.01 -0.22 0.00 0.00 0.00 0.00 54.91 54.89 1j40 h ALA 71 Cb -0.01 -0.00 -0.20 0.00 0.00 0.00 0.00 17.79 17.57 1j40 h ALA 71 CO -0.04 0.02 -0.69 0.72 0.00 0.00 0.00 179.25 179.26 1j40 n HIS 72 N -3.12 1.03 0.31 0.00 8.25 -0.47 -4.85 115.22 116.37 1j40 n HIS 72 Ca -0.01 -1.70 0.19 0.00 -0.26 0.00 0.00 57.72 55.94 1j40 n HIS 72 Cb 0.24 -0.27 1.04 0.00 1.12 0.00 0.00 29.99 32.12 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 2.17 0.22 0.00 1.59 3.04 -0.74 0.37 116.25 122.89 1j40 h VAL 73 Ca 0.10 0.00 -0.03 0.00 -1.01 0.00 0.00 66.70 65.76 1j40 h VAL 73 Cb 1.28 0.94 -0.00 0.00 -2.01 0.00 0.00 31.29 31.49 1j40 h VAL 73 CO 0.28 0.00 -0.15 0.44 -1.01 0.00 0.00 177.57 177.13 1j40 h ASP 74 N 0.00 0.00 -1.62 3.17 3.32 -1.87 -3.38 116.42 116.03 1j40 h ASP 74 Ca 0.01 0.00 -0.49 0.00 0.02 0.00 0.00 57.03 56.57 1j40 h ASP 74 Cb 0.14 0.00 -0.34 0.00 0.22 0.00 0.00 39.33 39.35 1j40 h ASP 74 CO -0.00 0.15 -0.99 -0.67 -1.72 0.00 0.00 179.24 176.01 1j40 n ASP 75 N -3.16 -0.43 -0.14 6.45 -0.08 0.10 -4.99 116.55 114.30 1j40 n ASP 75 Ca 0.03 -2.80 -0.12 0.00 -1.51 0.00 0.00 54.79 50.38 1j40 n ASP 75 Cb 0.55 -0.16 -0.01 0.00 2.34 0.00 0.00 41.12 43.84 1j40 n ASP 75 CO 0.00 0.00 0.00 0.24 0.12 0.00 0.00 177.20 177.56 1j40 h MET 76 N 4.03 0.95 -0.87 -0.67 2.86 -1.71 -2.71 114.93 116.81 1j40 h MET 76 Ca 0.03 -0.45 0.16 0.00 -2.06 0.00 0.00 59.70 57.38 1j40 h MET 76 Cb 0.91 -0.01 -0.10 0.00 0.06 0.00 0.00 31.60 32.46 1j40 h MET 76 CO 0.43 1.11 0.46 -1.35 1.06 0.00 0.00 176.91 178.62 1j40 h PRO 77 N 0.79 0.61 -0.16 -0.22 0.11 -1.94 -0.35 132.00 130.84 1j40 h PRO 77 Ca 0.09 -0.04 -0.09 0.00 0.11 0.00 0.00 66.00 66.07 1j40 h PRO 77 Cb 0.86 -0.14 -0.00 0.00 0.11 0.00 0.00 31.00 31.84 1j40 h PRO 77 CO 0.08 0.40 -0.26 -0.91 -0.21 0.00 0.00 178.00 177.10 1j40 h ASN 78 N 0.62 0.50 0.08 -2.05 4.21 -1.95 -2.62 115.58 114.38 1j40 h ASN 78 Ca 0.49 -0.54 -0.05 0.00 1.21 0.00 0.00 56.30 57.41 1j40 h ASN 78 Cb 0.72 -0.14 -0.01 0.00 -1.12 0.00 0.00 38.32 37.76 1j40 h ASN 78 CO -0.38 0.94 -0.15 0.00 -1.29 0.00 0.00 177.43 176.55 1j40 h ALA 79 N 0.57 1.56 -0.55 -0.83 0.00 -1.10 -2.79 119.26 116.13 1j40 h ALA 79 Ca 0.01 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1j40 h ALA 79 Cb 0.84 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.56 1j40 h ALA 79 CO 0.06 0.32 0.00 1.28 0.00 0.00 0.00 179.25 180.91 1j40 n LEU 80 N -4.28 3.54 -0.07 0.00 4.77 -0.19 -4.69 117.00 116.09 1j40 n LEU 80 Ca -0.01 -1.86 -0.07 0.00 -0.03 0.00 0.00 56.01 54.04 1j40 n LEU 80 Cb 0.27 -0.36 -0.01 0.00 -2.33 0.00 0.00 43.42 40.98 1j40 n LEU 80 CO 0.37 0.86 0.85 0.77 -1.33 0.00 0.00 177.39 178.91 1j40 h SER 81 N 3.73 -0.14 -0.42 -1.43 4.64 -1.17 0.30 113.55 119.06 1j40 h SER 81 Ca 0.00 0.06 -0.09 0.00 -0.47 0.00 0.00 61.79 61.29 1j40 h SER 81 Cb 0.91 0.12 -0.02 0.00 -0.31 0.00 0.00 62.40 63.10 1j40 h SER 81 CO 0.00 -0.04 -0.08 0.00 -0.87 0.00 0.00 176.83 175.85 1j40 h ALA 82 N 1.24 0.96 -0.46 5.18 0.00 -1.83 -1.61 119.26 122.73 1j40 h ALA 82 Ca 0.13 -0.31 -0.14 0.00 0.00 0.00 0.00 54.91 54.58 1j40 h ALA 82 Cb 0.17 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1j40 h ALA 82 CO -0.23 0.62 -0.25 1.25 0.00 0.00 0.00 179.25 180.64 1j40 h LEU 83 N 0.78 1.03 -1.17 0.00 5.85 -1.70 -2.24 115.31 117.86 1j40 h LEU 83 Ca 0.13 -0.41 -0.06 0.00 0.84 0.00 0.00 57.88 58.38 1j40 h LEU 83 Cb 0.58 -0.28 -0.02 0.00 0.37 0.00 0.00 40.66 41.31 1j40 h LEU 83 CO 0.04 1.21 -0.07 -1.28 -0.34 0.00 0.00 178.44 178.00 1j40 h SER 84 N 0.84 0.47 -0.40 1.25 0.87 -0.24 -0.78 113.55 115.57 1j40 h SER 84 Ca 0.10 -0.11 -0.01 0.00 -1.23 0.00 0.00 61.79 60.55 1j40 h SER 84 Cb 0.84 -0.13 -0.02 0.00 -0.44 0.00 0.00 62.40 62.65 1j40 h SER 84 CO 0.07 0.59 0.22 0.44 -0.53 0.00 0.00 176.83 177.62 1j40 h ASP 85 N 0.47 0.50 -0.60 6.23 3.32 -1.10 -1.34 116.42 123.90 1j40 h ASP 85 Ca 0.09 -0.09 -0.06 0.00 0.02 0.00 0.00 57.03 56.99 1j40 h ASP 85 Cb 0.41 -0.13 -0.02 0.00 0.22 0.00 0.00 39.33 39.81 1j40 h ASP 85 CO 0.02 0.45 0.16 0.25 -1.72 0.00 0.00 179.24 178.40 1j40 h LEU 86 N 0.51 0.90 -0.35 1.55 5.85 -0.87 -1.43 115.31 121.47 1j40 h LEU 86 Ca 0.14 -0.23 -0.01 0.00 0.84 0.00 0.00 57.88 58.62 1j40 h LEU 86 Cb 0.06 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 40.84 1j40 h LEU 86 CO -0.02 0.90 0.19 0.45 -0.34 0.00 0.00 178.44 179.61 1j40 h HIS 87 N 0.87 0.49 -0.50 1.25 3.86 -1.07 -0.62 115.15 119.43 1j40 h HIS 87 Ca 0.19 -0.02 -0.08 0.00 -1.16 0.00 0.00 60.37 59.30 1j40 h HIS 87 Cb 0.34 -0.16 -0.02 0.00 1.06 0.00 0.00 27.41 28.63 1j40 h HIS 87 CO 0.02 0.40 -0.02 0.00 0.86 0.00 0.00 177.93 179.19 1j40 h ALA 88 N 1.05 1.01 0.00 2.45 0.00 -1.07 0.13 119.26 122.83 1j40 h ALA 88 Ca 0.12 -0.29 -0.11 0.00 0.00 0.00 0.00 54.91 54.63 1j40 h ALA 88 Cb 0.07 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 1j40 h ALA 88 CO -0.02 0.61 -1.93 0.72 0.00 0.00 0.00 179.25 178.63 1j40 n HIS 89 N -4.19 0.00 0.03 0.00 8.25 -0.56 -4.67 115.22 114.09 1j40 n HIS 89 Ca 0.02 0.00 -0.00 0.00 -0.26 0.00 0.00 57.72 57.48 1j40 n HIS 89 Cb 0.33 -0.56 -0.00 0.00 1.12 0.00 0.00 29.99 30.88 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 -2.30 0.02 0.06 -0.41 4.81 -0.33 -4.91 118.16 115.10 1j40 n LYS 90 Ca -0.12 0.01 -0.13 0.00 -0.87 0.00 0.00 58.31 57.20 1j40 n LYS 90 Cb 0.68 -0.39 -0.08 0.00 0.02 0.00 0.00 35.03 35.26 1j40 n LYS 90 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1j40 h LEU 91 N -0.03 -0.10 -0.53 3.14 3.38 -1.35 -3.47 115.31 116.36 1j40 h LEU 91 Ca 0.00 -0.20 -0.39 0.00 0.09 0.00 0.00 57.88 57.39 1j40 h LEU 91 Cb 0.03 0.02 0.12 0.00 0.09 0.00 0.00 40.66 40.93 1j40 h LEU 91 CO 0.00 0.14 -0.65 0.54 0.09 0.00 0.00 178.44 178.57 1j40 n ARG 92 N -5.04 -7.21 -2.30 1.13 1.74 0.44 -4.94 116.66 100.49 1j40 n ARG 92 Ca -0.08 0.82 -0.42 0.00 -0.77 0.00 0.00 57.85 57.40 1j40 n ARG 92 Cb 0.16 -5.76 -0.03 0.00 -1.02 0.00 0.00 32.46 25.81 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 -3.28 3.58 0.34 1.55 1.01 -1.26 -4.96 120.40 117.37 1j40 s VAL 93 Ca 0.52 1.19 -0.29 0.00 0.00 0.00 0.00 61.98 63.40 1j40 s VAL 93 Cb -0.23 -3.76 -0.12 0.00 0.00 0.00 0.00 36.38 32.27 1j40 s VAL 93 CO 0.64 0.12 1.47 -0.67 0.00 0.00 0.00 175.10 176.67 1j40 n ASP 94 N 3.46 3.53 -0.24 3.32 -0.08 -1.26 -4.84 116.55 120.43 1j40 n ASP 94 Ca 0.08 1.19 0.32 0.00 -1.51 0.00 0.00 54.79 54.88 1j40 n ASP 94 Cb 0.44 -1.57 0.74 0.00 2.34 0.00 0.00 41.12 43.07 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 3.48 0.00 -0.01 -0.67 0.11 -2.00 -1.60 132.00 131.32 1j40 h PRO 95 Ca -0.48 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1j40 h PRO 95 Cb 1.25 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.36 1j40 h PRO 95 CO 0.69 0.00 0.01 -0.39 -0.21 0.00 0.00 178.00 178.10 1j40 h VAL 96 N 0.00 0.76 0.00 3.15 -1.51 -2.03 -2.32 116.25 114.30 1j40 h VAL 96 Ca 0.49 0.00 -0.07 0.00 -1.23 0.00 0.00 66.70 65.89 1j40 h VAL 96 Cb 2.01 0.99 -0.01 0.00 -2.13 0.00 0.00 31.29 32.15 1j40 h VAL 96 CO -0.01 0.00 -0.33 0.78 -1.23 0.00 0.00 177.57 176.78 1j40 h ASN 97 N 0.00 0.00 -0.41 4.19 4.21 -1.64 -2.66 115.58 119.27 1j40 h ASN 97 Ca 0.01 0.00 -0.04 0.00 1.21 0.00 0.00 56.30 57.48 1j40 h ASN 97 Cb 0.02 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.20 1j40 h ASN 97 CO -0.00 0.33 0.14 -0.26 -1.29 0.00 0.00 177.43 176.35 1j40 h PHE 98 N 0.00 0.71 -0.23 1.19 -1.00 -1.58 -1.16 116.94 114.86 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 0.86 -0.21 -0.01 0.00 3.61 0.00 0.00 35.95 40.19 1j40 h PHE 98 CO 0.00 0.59 -0.29 0.87 -1.61 0.00 0.00 178.31 177.87 1j40 h LYS 99 N 0.69 0.46 -0.16 1.51 1.57 -1.60 -0.10 116.57 118.93 1j40 h LYS 99 Ca 0.16 -0.19 -0.03 0.00 -1.87 0.00 0.00 60.65 58.73 1j40 h LYS 99 Cb 0.22 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.50 1j40 h LYS 99 CO -0.01 0.71 0.00 -0.07 -0.57 0.00 0.00 179.45 179.51 1j40 h LEU 100 N 0.40 0.28 -0.59 2.94 3.38 -1.34 -1.06 115.31 119.33 1j40 h LEU 100 Ca 0.05 -0.30 -0.08 0.00 0.09 0.00 0.00 57.88 57.64 1j40 h LEU 100 Cb 0.71 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.36 1j40 h LEU 100 CO 0.05 0.52 0.06 0.25 0.09 0.00 0.00 178.44 179.41 1j40 h LEU 101 N 0.04 0.97 -0.51 1.67 5.85 -1.14 -1.78 115.31 120.41 1j40 h LEU 101 Ca 0.05 -0.28 0.02 0.00 0.84 0.00 0.00 57.88 58.51 1j40 h LEU 101 Cb 0.37 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.11 1j40 h LEU 101 CO 0.01 1.00 0.30 0.28 -0.34 0.00 0.00 178.44 179.69 1j40 h SER 102 N 0.90 0.48 -0.47 1.25 0.02 -0.92 0.22 113.55 115.03 1j40 h SER 102 Ca 0.17 0.01 0.01 0.00 -0.84 0.00 0.00 61.79 61.14 1j40 h SER 102 Cb 0.47 -0.10 -0.03 0.00 0.14 0.00 0.00 62.40 62.89 1j40 h SER 102 CO 0.02 0.34 0.30 -0.74 -1.14 0.00 0.00 176.83 175.61 1j40 h HIS 103 N 0.60 0.56 -0.05 3.45 -0.00 -1.02 -0.93 115.15 117.76 1j40 h HIS 103 Ca 0.21 0.02 -0.06 0.00 -0.00 0.00 0.00 60.37 60.53 1j40 h HIS 103 Cb 0.03 -0.19 -0.01 0.00 -0.00 0.00 0.00 27.41 27.24 1j40 h HIS 103 CO -0.07 0.34 -0.26 0.00 -0.00 0.00 0.00 177.93 177.95 1j40 h LEU 105 N 0.07 0.50 -0.69 0.00 -0.00 -0.11 -1.22 115.31 113.86 1j40 h LEU 105 Ca 0.01 -0.20 0.00 0.00 -0.00 0.00 0.00 57.88 57.69 1j40 h LEU 105 Cb 0.49 -0.13 -0.03 0.00 -0.00 0.00 0.00 40.66 40.99 1j40 h LEU 105 CO 0.04 0.57 0.43 -0.07 -0.00 0.00 0.00 178.44 179.41 1j40 h LEU 106 N 0.40 0.81 -0.53 1.67 3.38 -0.52 -0.05 115.31 120.48 1j40 h LEU 106 Ca 0.11 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 58.04 1j40 h LEU 106 Cb 0.25 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.77 1j40 h LEU 106 CO -0.00 0.62 0.34 0.58 0.09 0.00 0.00 178.44 180.06 1j40 h VAL 107 N 0.93 1.14 -0.23 1.22 2.07 -0.99 0.21 116.25 120.60 1j40 h VAL 107 Ca 0.25 -0.28 -0.00 0.00 0.82 0.00 0.00 66.70 67.48 1j40 h VAL 107 Cb -0.06 0.39 -0.01 0.00 -1.52 0.00 0.00 31.29 30.09 1j40 h VAL 107 CO -0.05 0.14 0.13 0.74 0.02 0.00 0.00 177.57 178.55 1j40 h THR 108 N 0.71 1.11 -0.41 2.57 2.02 -0.90 -0.66 112.91 117.36 1j40 h THR 108 Ca 0.19 -0.30 -0.01 0.00 0.77 0.00 0.00 66.41 67.06 1j40 h THR 108 Cb -0.06 0.89 -0.02 0.00 -1.74 0.00 0.00 68.15 67.23 1j40 h THR 108 CO -0.04 0.11 0.22 -0.07 0.37 0.00 0.00 175.52 176.12 1j40 h LEU 109 N 0.27 0.51 -0.81 2.58 3.38 -0.70 -2.29 115.31 118.24 1j40 h LEU 109 Ca 0.08 -0.09 0.07 0.00 0.09 0.00 0.00 57.88 58.04 1j40 h LEU 109 Cb 0.07 -0.13 -0.06 0.00 0.09 0.00 0.00 40.66 40.62 1j40 h LEU 109 CO -0.01 0.45 0.48 0.00 0.09 0.00 0.00 178.44 179.45 1j40 h ALA 110 N 1.08 1.13 0.00 1.53 0.00 -0.33 0.14 119.26 122.81 1j40 h ALA 110 Ca 0.14 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.05 1j40 h ALA 110 Cb 0.05 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.66 1j40 h ALA 110 CO -0.02 0.17 -0.09 0.00 0.00 0.00 0.00 179.25 179.31 1j40 h ALA 111 N 1.41 1.07 0.00 0.00 0.00 -0.76 -3.22 119.26 117.77 1j40 h ALA 111 Ca 0.37 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.20 1j40 h ALA 111 Cb 0.24 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1j40 h ALA 111 CO -0.20 0.11 -0.75 0.72 0.00 0.00 0.00 179.25 179.13 1j40 n HIS 112 N -3.29 0.00 -3.10 0.00 -0.00 -0.71 -4.78 115.22 103.34 1j40 n HIS 112 Ca -0.00 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.46 1j40 n HIS 112 Cb 0.30 -0.07 -0.05 0.00 -0.00 0.00 0.00 29.99 30.17 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 -1.41 3.76 -0.20 2.41 4.77 0.40 -4.94 117.00 121.80 1j40 n LEU 113 Ca 0.01 -5.52 -0.00 0.00 -0.03 0.00 0.00 56.01 50.47 1j40 n LEU 113 Cb 0.19 -0.41 0.11 0.00 -2.33 0.00 0.00 43.42 40.98 1j40 n LEU 113 CO 0.21 2.27 0.98 1.55 -1.33 0.00 0.00 177.39 181.06 1j40 h PRO 114 N 3.32 0.39 0.02 3.23 0.13 -1.84 -1.49 132.00 135.77 1j40 h PRO 114 Ca 0.14 -0.02 -0.25 0.00 -0.87 0.00 0.00 66.00 65.00 1j40 h PRO 114 Cb 0.60 -0.09 0.01 0.00 0.13 0.00 0.00 31.00 31.66 1j40 h PRO 114 CO 0.78 0.26 -1.03 0.00 -0.23 0.00 0.00 178.00 177.78 1j40 h ALA 115 N 1.42 0.23 0.00 -0.56 0.00 -1.94 -3.35 119.26 115.05 1j40 h ALA 115 Ca 0.31 -0.72 -0.08 0.00 0.00 0.00 0.00 54.91 54.42 1j40 h ALA 115 Cb 0.38 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 1j40 h ALA 115 CO -0.31 0.76 -0.56 0.93 0.00 0.00 0.00 179.25 180.07 1j40 h GLU 116 N 0.29 0.00 -3.07 0.00 3.07 -1.87 -3.39 114.58 109.61 1j40 h GLU 116 Ca -0.11 0.00 -0.71 0.00 -0.50 0.00 0.00 59.36 58.04 1j40 h GLU 116 Cb 1.68 0.00 -0.05 0.00 -0.84 0.00 0.00 28.75 29.54 1j40 h GLU 116 CO 0.19 0.32 3.11 0.34 -1.40 0.00 0.00 179.01 181.57 1j40 n PHE 117 N -3.10 2.68 -1.46 4.33 7.35 -0.60 -4.75 117.46 121.90 1j40 n PHE 117 Ca 0.01 -2.96 -0.30 0.00 -0.76 0.00 0.00 57.45 53.44 1j40 n PHE 117 Cb 0.69 -2.24 0.11 0.00 0.35 0.00 0.00 39.48 38.39 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 1.06 2.72 0.23 -2.13 -4.23 -1.26 -4.76 115.64 107.28 1j40 s THR 118 Ca 0.59 0.23 -0.06 0.00 -1.18 0.00 0.00 61.69 61.27 1j40 s THR 118 Cb 0.17 -2.92 0.19 0.00 1.34 0.00 0.00 72.50 71.28 1j40 s THR 118 CO -0.07 -0.31 1.76 -0.65 -0.54 0.00 0.00 174.62 174.81 1j40 h PRO 119 N -1.30 0.52 -0.61 3.99 0.11 -1.99 0.33 132.00 133.05 1j40 h PRO 119 Ca -0.49 -0.03 -0.08 0.00 0.11 0.00 0.00 66.00 65.51 1j40 h PRO 119 Cb 1.29 -0.12 -0.02 0.00 0.11 0.00 0.00 31.00 32.26 1j40 h PRO 119 CO 0.59 0.34 0.07 0.00 -0.21 0.00 0.00 178.00 178.79 1j40 h ALA 120 N 1.48 0.81 -0.36 -0.75 0.00 -1.96 -0.68 119.26 117.80 1j40 h ALA 120 Ca 0.38 -0.28 -0.13 0.00 0.00 0.00 0.00 54.91 54.88 1j40 h ALA 120 Cb 0.48 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1j40 h ALA 120 CO -0.32 0.60 -0.28 0.28 0.00 0.00 0.00 179.25 179.53 1j40 h VAL 121 N 0.94 1.28 -0.39 0.00 2.07 -1.78 -1.31 116.25 117.06 1j40 h VAL 121 Ca 0.18 -1.44 0.07 0.00 0.82 0.00 0.00 66.70 66.33 1j40 h VAL 121 Cb 0.47 1.40 -0.07 0.00 -1.52 0.00 0.00 31.29 31.58 1j40 h VAL 121 CO 0.02 0.48 -0.02 -0.74 0.02 0.00 0.00 177.57 177.33 1j40 h HIS 122 N 0.63 -0.06 -0.42 1.57 6.17 -0.80 0.10 115.15 122.34 1j40 h HIS 122 Ca 0.07 0.03 -0.00 0.00 0.71 0.00 0.00 60.37 61.18 1j40 h HIS 122 Cb 0.86 0.09 -0.02 0.00 2.52 0.00 0.00 27.41 30.85 1j40 h HIS 122 CO 0.06 -0.09 0.26 0.00 0.71 0.00 0.00 177.93 178.87 1j40 h ALA 123 N 1.35 0.53 -0.55 5.26 0.00 -0.89 -1.18 119.26 123.79 1j40 h ALA 123 Ca 0.19 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 55.00 1j40 h ALA 123 Cb 0.28 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1j40 h ALA 123 CO -0.34 0.01 0.16 0.77 0.00 0.00 0.00 179.25 179.86 1j40 h SER 124 N 0.56 0.81 -0.77 0.00 0.02 -0.79 -1.41 113.55 111.97 1j40 h SER 124 Ca 0.15 -0.22 -0.05 0.00 -0.84 0.00 0.00 61.79 60.84 1j40 h SER 124 Cb -0.02 -0.21 -0.03 0.00 0.14 0.00 0.00 62.40 62.28 1j40 h SER 124 CO -0.03 0.81 0.29 -0.07 -1.14 0.00 0.00 176.83 176.70 1j40 h LEU 125 N 0.77 1.08 -0.57 5.07 3.38 -0.66 -0.03 115.31 124.34 1j40 h LEU 125 Ca 0.18 -0.18 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 1j40 h LEU 125 Cb 0.30 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.75 1j40 h LEU 125 CO -0.00 0.97 0.26 -0.78 0.09 0.00 0.00 178.44 178.98 1j40 h ASP 126 N 1.13 0.76 -0.61 -0.43 3.58 -0.93 -0.49 116.42 119.42 1j40 h ASP 126 Ca 0.25 -0.14 -0.04 0.00 0.42 0.00 0.00 57.03 57.52 1j40 h ASP 126 Cb 0.24 -0.20 -0.03 0.00 1.72 0.00 0.00 39.33 41.07 1j40 h ASP 126 CO -0.02 0.69 0.23 0.11 -2.88 0.00 0.00 179.24 177.37 1j40 h LYS 127 N 0.77 0.93 -0.16 0.28 1.57 -0.95 -1.60 116.57 117.41 1j40 h LYS 127 Ca 0.19 -0.18 -0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1j40 h LYS 127 Cb 0.14 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 1j40 h LYS 127 CO -0.02 0.80 0.09 0.35 -0.57 0.00 0.00 179.45 180.10 1j40 h PHE 128 N 0.86 0.22 -0.36 -1.35 3.57 -0.68 -0.47 116.94 118.73 1j40 h PHE 128 Ca 0.20 -0.00 -0.08 0.00 3.53 0.00 0.00 57.97 61.62 1j40 h PHE 128 Cb 0.23 -0.07 -0.02 0.00 2.79 0.00 0.00 35.95 38.88 1j40 h PHE 128 CO 0.01 0.20 -0.10 -0.07 -2.23 0.00 0.00 178.31 176.13 1j40 h LEU 129 N 0.18 0.60 -0.97 0.59 3.38 -1.00 -0.35 115.31 117.73 1j40 h LEU 129 Ca 0.06 -0.16 -0.08 0.00 0.09 0.00 0.00 57.88 57.79 1j40 h LEU 129 Cb 0.05 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.62 1j40 h LEU 129 CO -0.01 0.74 -0.09 0.00 0.09 0.00 0.00 178.44 179.17 1j40 h ALA 130 N 1.33 1.14 -0.33 1.53 0.00 -1.07 -1.35 119.26 120.50 1j40 h ALA 130 Ca 0.11 -0.28 -0.12 0.00 0.00 0.00 0.00 54.91 54.61 1j40 h ALA 130 Cb 0.51 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1j40 h ALA 130 CO 0.03 0.54 -0.27 1.03 0.00 0.00 0.00 179.25 180.59 1j40 h SER 131 N 0.60 0.81 -0.46 0.00 0.87 -0.22 -0.59 113.55 114.55 1j40 h SER 131 Ca 0.11 -0.45 0.04 0.00 -1.23 0.00 0.00 61.79 60.26 1j40 h SER 131 Cb 0.51 -0.23 -0.04 0.00 -0.44 0.00 0.00 62.40 62.20 1j40 h SER 131 CO 0.03 1.09 0.24 0.58 -0.53 0.00 0.00 176.83 178.23 1j40 h VAL 132 N 0.54 0.98 -0.67 2.23 2.07 -0.97 -1.77 116.25 118.65 1j40 h VAL 132 Ca 0.06 -0.16 0.00 0.00 0.82 0.00 0.00 66.70 67.42 1j40 h VAL 132 Cb 0.83 0.46 -0.03 0.00 -1.52 0.00 0.00 31.29 31.03 1j40 h VAL 132 CO 0.07 0.09 0.43 0.28 0.02 0.00 0.00 177.57 178.45 1j40 h SER 133 N 0.47 0.78 -0.51 0.57 0.02 -1.04 -0.38 113.55 113.46 1j40 h SER 133 Ca 0.20 -0.04 0.03 0.00 -0.84 0.00 0.00 61.79 61.14 1j40 h SER 133 Cb 0.09 -0.20 -0.04 0.00 0.14 0.00 0.00 62.40 62.40 1j40 h SER 133 CO -0.13 0.59 0.30 0.74 -1.14 0.00 0.00 176.83 177.18 1j40 h THR 134 N 0.91 1.03 -0.57 -2.27 2.02 -0.78 -1.49 112.91 111.76 1j40 h THR 134 Ca 0.24 -0.20 -0.03 0.00 0.77 0.00 0.00 66.41 67.20 1j40 h THR 134 Cb -0.08 0.39 -0.03 0.00 -1.74 0.00 0.00 68.15 66.70 1j40 h THR 134 CO -0.05 0.11 0.25 0.58 0.37 0.00 0.00 175.52 176.78 1j40 h VAL 135 N 0.59 1.22 0.00 3.16 2.07 -0.77 -1.71 116.25 120.80 1j40 h VAL 135 Ca 0.21 -0.64 -0.01 0.00 0.82 0.00 0.00 66.70 67.08 1j40 h VAL 135 Cb 0.05 0.58 -0.00 0.00 -1.52 0.00 0.00 31.29 30.39 1j40 h VAL 135 CO -0.11 0.25 -0.05 -0.07 0.02 0.00 0.00 177.57 177.62 1j40 h LEU 136 N 0.78 0.00 -2.23 2.57 3.38 -0.55 -2.35 115.31 116.91 1j40 h LEU 136 Ca 0.19 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1j40 h LEU 136 Cb 0.16 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.91 1j40 h LEU 136 CO -0.02 0.05 0.00 0.35 0.09 0.00 0.00 178.44 178.91 1j40 n THR 137 N -3.25 0.47 0.28 0.22 -2.24 -0.61 -4.45 114.28 104.70 1j40 n THR 137 Ca -0.01 -0.74 0.15 0.00 -2.27 0.00 0.00 64.05 61.18 1j40 n THR 137 Cb 0.24 0.97 0.79 0.00 -2.10 0.00 0.00 70.33 70.22 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 3.47 0.00 -0.38 3.42 4.64 -0.75 -2.87 113.55 121.08 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 0.82 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.91 1j40 h SER 138 CO 0.00 0.08 0.00 0.29 -0.87 0.00 0.00 176.83 176.33 1j40 n LYS 139 N -3.46 2.91 -0.04 4.77 5.02 -1.26 -4.70 118.16 121.40 1j40 n LYS 139 Ca -0.02 -2.24 0.05 0.00 -2.02 0.00 0.00 58.31 54.08 1j40 n LYS 139 Cb 0.23 -1.39 0.41 0.00 -0.02 0.00 0.00 35.03 34.26 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 2.26 0.56 0.00 2.13 -1.99 -1.83 -3.46 116.97 114.64 1j40 h TYR 140 Ca 0.00 0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.74 1j40 h TYR 140 Cb 0.88 -0.19 0.00 0.00 2.00 0.00 0.00 36.73 39.42 1j40 h TYR 140 CO 0.31 0.34 0.00 2.89 -0.00 0.00 0.00 178.16 181.70