#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 4.22 0.69 7.52 1.43 -1.26 -5.05 118.68 126.24 1j40 s LEU 2 Ca 0.00 1.34 -0.11 0.00 -1.03 0.00 0.00 54.13 54.32 1j40 s LEU 2 Cb 0.00 -3.36 0.01 0.00 0.03 0.00 0.00 46.19 42.86 1j40 s LEU 2 CO 0.00 -0.39 1.08 -0.94 0.23 0.00 0.00 176.35 176.33 1j40 s SER 3 N 1.09 5.55 0.28 2.29 1.04 -1.26 -4.85 113.70 117.84 1j40 s SER 3 Ca 0.43 1.21 0.02 0.00 0.48 0.00 0.00 55.95 58.09 1j40 s SER 3 Cb -0.17 -2.05 0.62 0.00 0.10 0.00 0.00 66.02 64.51 1j40 s SER 3 CO 0.16 -1.28 1.78 -0.65 0.98 0.00 0.00 173.24 174.22 1j40 h PRO 4 N -0.61 0.72 -0.70 4.02 0.11 -1.99 -0.85 132.00 132.70 1j40 h PRO 4 Ca -0.45 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 65.60 1j40 h PRO 4 Cb 1.24 -0.16 -0.03 0.00 0.11 0.00 0.00 31.00 32.16 1j40 h PRO 4 CO 0.63 0.48 0.35 0.00 -0.21 0.00 0.00 178.00 179.25 1j40 h ALA 5 N 1.59 0.90 -0.56 -0.75 0.00 -1.99 -1.13 119.26 117.32 1j40 h ALA 5 Ca 0.52 -0.13 0.03 0.00 0.00 0.00 0.00 54.91 55.32 1j40 h ALA 5 Cb 0.73 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 1j40 h ALA 5 CO -0.36 0.45 0.34 -0.44 0.00 0.00 0.00 179.25 179.24 1j40 h ASP 6 N 0.97 0.55 -0.53 0.00 3.32 -1.65 -0.30 116.42 118.79 1j40 h ASP 6 Ca 0.24 0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.27 1j40 h ASP 6 Cb 0.09 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.51 1j40 h ASP 6 CO -0.03 0.38 0.23 0.11 -1.72 0.00 0.00 179.24 178.21 1j40 h LYS 7 N 0.67 0.77 -0.32 3.56 1.57 -0.88 0.06 116.57 122.00 1j40 h LYS 7 Ca 0.23 -0.12 0.01 0.00 -1.87 0.00 0.00 60.65 58.89 1j40 h LYS 7 Cb 0.03 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.19 1j40 h LYS 7 CO -0.10 0.65 0.19 1.15 -0.57 0.00 0.00 179.45 180.77 1j40 h THR 8 N 0.70 1.05 -0.57 -0.16 2.02 -0.94 -1.30 112.91 113.71 1j40 h THR 8 Ca 0.18 -0.14 -0.04 0.00 0.77 0.00 0.00 66.41 67.18 1j40 h THR 8 Cb 0.15 0.62 -0.02 0.00 -1.74 0.00 0.00 68.15 67.16 1j40 h THR 8 CO -0.02 0.07 0.19 0.78 0.37 0.00 0.00 175.52 176.92 1j40 h ASN 9 N 0.40 0.82 -0.34 4.18 -0.26 -0.73 -1.11 115.58 118.54 1j40 h ASN 9 Ca 0.12 -0.20 -0.07 0.00 -0.56 0.00 0.00 56.30 55.60 1j40 h ASN 9 Cb -0.02 -0.21 -0.01 0.00 -1.06 0.00 0.00 38.32 37.02 1j40 h ASN 9 CO -0.05 0.80 -0.06 0.58 -1.06 0.00 0.00 177.43 177.64 1j40 h VAL 10 N 0.80 1.27 -0.68 2.81 2.07 -0.90 -1.04 116.25 120.58 1j40 h VAL 10 Ca 0.19 -1.10 -0.04 0.00 0.82 0.00 0.00 66.70 66.56 1j40 h VAL 10 Cb 0.26 1.29 -0.03 0.00 -1.52 0.00 0.00 31.29 31.29 1j40 h VAL 10 CO -0.01 0.36 0.27 0.11 0.02 0.00 0.00 177.57 178.32 1j40 h LYS 11 N 0.44 1.03 -0.20 1.57 1.57 -1.11 0.80 116.57 120.67 1j40 h LYS 11 Ca 0.09 -0.19 -0.03 0.00 -1.87 0.00 0.00 60.65 58.65 1j40 h LYS 11 Cb 0.55 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.69 1j40 h LYS 11 CO 0.03 0.86 0.01 0.00 -0.57 0.00 0.00 179.45 179.78 1j40 h ALA 12 N 1.12 0.27 -0.06 3.86 0.00 -1.11 0.41 119.26 123.75 1j40 h ALA 12 Ca 0.23 -0.19 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 1j40 h ALA 12 Cb 0.22 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.94 1j40 h ALA 12 CO -0.02 -0.03 -0.11 0.00 0.00 0.00 0.00 179.25 179.09 1j40 h ALA 13 N 0.80 0.09 -0.14 0.00 0.00 -1.04 -1.96 119.26 117.01 1j40 h ALA 13 Ca 0.06 -0.33 -0.07 0.00 0.00 0.00 0.00 54.91 54.57 1j40 h ALA 13 Cb 0.37 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1j40 h ALA 13 CO 0.01 -0.04 -0.25 2.35 0.00 0.00 0.00 179.25 181.32 1j40 h TRP 14 N -0.32 0.28 -0.61 0.00 2.91 -0.92 -2.17 115.95 115.12 1j40 h TRP 14 Ca 0.00 -0.05 0.03 0.00 1.13 0.00 0.00 58.89 60.00 1j40 h TRP 14 Cb 0.68 -0.07 -0.04 0.00 -0.51 0.00 0.00 29.16 29.22 1j40 h TRP 14 CO 0.11 0.49 0.38 0.78 -1.03 0.00 0.00 178.44 179.17 1j40 h GLY 15 N 0.96 0.87 2.00 2.65 0.00 -0.84 -2.01 103.07 106.70 1j40 h GLY 15 Ca 0.04 -0.28 -0.06 0.00 0.00 0.00 0.00 47.33 47.02 1j40 h GLY 15 CO 0.04 0.24 -0.30 1.70 0.00 0.00 0.00 176.54 178.22 1j40 h LYS 16 N 0.74 0.00 -0.56 4.80 1.63 -0.97 -1.75 116.57 120.45 1j40 h LYS 16 Ca 0.25 0.00 0.07 0.00 -0.85 0.00 0.00 60.65 60.12 1j40 h LYS 16 Cb 0.02 0.00 -0.06 0.00 -0.60 0.00 0.00 32.23 31.59 1j40 h LYS 16 CO -0.10 0.30 0.24 0.28 -3.45 0.00 0.00 179.45 176.72 1j40 h VAL 17 N 0.00 0.86 0.00 2.00 2.07 -0.75 -3.45 116.25 116.98 1j40 h VAL 17 Ca -0.00 -0.16 0.00 0.00 0.82 0.00 0.00 66.70 67.36 1j40 h VAL 17 Cb 0.52 0.36 0.00 0.00 -1.52 0.00 0.00 31.29 30.66 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 -1.27 2.38 0.00 2.17 0.00 -0.66 -1.13 105.19 106.68 1j40 n GLY 18 Ca 0.07 0.32 0.09 0.00 0.00 0.00 0.00 46.02 46.50 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 10.31 1.92 1.00 4.61 0.00 -1.26 -2.59 120.51 134.50 1j40 n ALA 19 Ca 0.00 -0.07 0.12 0.00 0.00 0.00 0.00 53.44 53.49 1j40 n ALA 19 Cb 0.00 -1.31 0.33 0.00 0.00 0.00 0.00 19.45 18.47 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 -1.42 0.00 -0.32 0.00 8.25 -0.28 -4.52 115.22 116.93 1j40 n HIS 20 Ca 0.06 0.00 0.10 0.00 -0.26 0.00 0.00 57.72 57.63 1j40 n HIS 20 Cb 0.20 -0.30 0.23 0.00 1.12 0.00 0.00 29.99 31.23 1j40 n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1j40 h ALA 21 N 3.00 0.98 -0.16 -1.41 0.00 -1.56 0.32 119.26 120.45 1j40 h ALA 21 Ca 0.00 0.31 -0.00 0.00 0.00 0.00 0.00 54.91 55.22 1j40 h ALA 21 Cb 0.50 0.55 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 1j40 h ALA 21 CO 0.00 -0.49 0.09 0.78 0.00 0.00 0.00 179.25 179.62 1j40 h GLY 22 N 0.04 0.23 0.85 0.00 0.00 -1.83 0.15 103.07 102.52 1j40 h GLY 22 Ca 0.52 -0.10 0.04 0.00 0.00 0.00 0.00 47.33 47.79 1j40 h GLY 22 CO -0.85 0.10 0.54 -2.09 0.00 0.00 0.00 176.54 174.24 1j40 h GLU 23 N 0.16 1.01 -0.30 4.80 4.81 -1.33 -1.29 114.58 122.45 1j40 h GLU 23 Ca 0.06 -0.06 -0.18 0.00 -0.13 0.00 0.00 59.36 59.05 1j40 h GLU 23 Cb 0.06 -0.23 -0.00 0.00 0.63 0.00 0.00 28.75 29.21 1j40 h GLU 23 CO -0.01 0.67 -0.51 1.88 -0.73 0.00 0.00 179.01 180.31 1j40 h TYR 24 N 1.04 1.06 -0.58 0.92 0.05 -0.85 -1.41 116.97 117.20 1j40 h TYR 24 Ca 0.34 -0.36 0.04 0.00 0.05 0.00 0.00 58.73 58.80 1j40 h TYR 24 Cb 0.03 -0.20 -0.05 0.00 1.01 0.00 0.00 36.73 37.52 1j40 h TYR 24 CO -0.02 1.18 0.32 0.78 -1.05 0.00 0.00 178.16 179.37 1j40 h GLY 25 N 0.76 0.83 1.14 3.88 0.00 -0.33 0.10 103.07 109.45 1j40 h GLY 25 Ca 0.02 -0.23 -0.10 0.00 0.00 0.00 0.00 47.33 47.02 1j40 h GLY 25 CO 0.11 0.16 -0.05 0.00 0.00 0.00 0.00 176.54 176.77 1j40 h ALA 26 N 1.29 0.85 -0.58 3.60 0.00 -1.12 -1.97 119.26 121.33 1j40 h ALA 26 Ca 0.25 -0.32 -0.07 0.00 0.00 0.00 0.00 54.91 54.76 1j40 h ALA 26 Cb 0.12 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 1j40 h ALA 26 CO -0.15 0.66 0.09 1.49 0.00 0.00 0.00 179.25 181.34 1j40 h GLU 27 N 0.92 0.97 -0.72 0.00 4.81 -0.95 -1.70 114.58 117.91 1j40 h GLU 27 Ca 0.16 -0.27 -0.05 0.00 -0.13 0.00 0.00 59.36 59.07 1j40 h GLU 27 Cb 0.60 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.84 1j40 h GLU 27 CO 0.04 0.93 0.27 0.00 -0.73 0.00 0.00 179.01 179.51 1j40 h ALA 28 N 1.00 0.94 -0.37 2.92 0.00 -0.80 0.53 119.26 123.49 1j40 h ALA 28 Ca 0.18 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1j40 h ALA 28 Cb 0.43 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.92 1j40 h ALA 28 CO 0.01 0.58 0.20 -0.07 0.00 0.00 0.00 179.25 179.97 1j40 h LEU 29 N 1.04 0.46 -0.61 0.00 3.38 -1.21 -0.29 115.31 118.08 1j40 h LEU 29 Ca 0.24 -0.09 0.02 0.00 0.09 0.00 0.00 57.88 58.14 1j40 h LEU 29 Cb 0.24 -0.12 -0.04 0.00 0.09 0.00 0.00 40.66 40.84 1j40 h LEU 29 CO -0.02 0.41 0.39 -0.08 0.09 0.00 0.00 178.44 179.23 1j40 h GLU 30 N 0.46 0.75 -0.83 1.13 4.81 -1.03 0.42 114.58 120.29 1j40 h GLU 30 Ca 0.13 -0.05 0.06 0.00 -0.13 0.00 0.00 59.36 59.38 1j40 h GLU 30 Cb 0.06 -0.17 -0.06 0.00 0.63 0.00 0.00 28.75 29.21 1j40 h GLU 30 CO -0.02 0.50 0.51 0.00 -0.73 0.00 0.00 179.01 179.27 1j40 h ARG 31 N 0.77 0.90 -0.20 1.92 3.08 -0.62 -1.46 114.38 118.77 1j40 h ARG 31 Ca 0.23 -0.05 -0.05 0.00 0.07 0.00 0.00 59.98 60.18 1j40 h ARG 31 Cb -0.03 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 29.81 1j40 h ARG 31 CO -0.08 0.60 -0.08 1.98 -1.07 0.00 0.00 179.97 181.32 1j40 h MET 32 N 0.93 0.41 -0.70 0.04 4.05 -0.26 -0.91 114.93 118.50 1j40 h MET 32 Ca 0.36 -0.17 -0.04 0.00 -0.28 0.00 0.00 59.70 59.57 1j40 h MET 32 Cb 0.18 -0.02 -0.03 0.00 -0.80 0.00 0.00 31.60 30.93 1j40 h MET 32 CO -0.18 0.68 0.26 0.74 0.23 0.00 0.00 176.91 178.65 1j40 h PHE 33 N 0.12 1.05 -0.12 1.39 0.04 -0.62 0.15 116.94 118.95 1j40 h PHE 33 Ca 0.05 -0.08 -0.20 0.00 2.80 0.00 0.00 57.97 60.54 1j40 h PHE 33 Cb 0.55 -0.32 0.01 0.00 2.20 0.00 0.00 35.95 38.39 1j40 h PHE 33 CO 0.06 0.81 -0.70 -0.07 -0.60 0.00 0.00 178.31 177.81 1j40 h LEU 34 N 1.01 0.82 0.06 1.54 3.38 -1.25 -3.26 115.31 117.60 1j40 h LEU 34 Ca 0.23 -0.65 -0.24 0.00 0.09 0.00 0.00 57.88 57.31 1j40 h LEU 34 Cb 0.22 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 1j40 h LEU 34 CO -0.02 1.34 -1.15 0.28 0.09 0.00 0.00 178.44 178.98 1j40 h SER 35 N 0.36 0.18 -2.45 -0.43 0.02 -1.02 -3.40 113.55 106.81 1j40 h SER 35 Ca -0.05 -0.20 -0.59 0.00 -0.84 0.00 0.00 61.79 60.10 1j40 h SER 35 Cb 1.34 -0.06 -0.39 0.00 0.14 0.00 0.00 62.40 63.43 1j40 h SER 35 CO 0.14 1.16 -0.89 0.49 -1.14 0.00 0.00 176.83 176.59 1j40 n PHE 36 N -3.41 0.28 0.30 3.45 3.72 0.49 -5.00 117.46 117.30 1j40 n PHE 36 Ca -0.05 -3.60 0.17 0.00 -0.05 0.00 0.00 57.45 53.92 1j40 n PHE 36 Cb 0.98 -0.06 0.99 0.00 -0.94 0.00 0.00 39.48 40.46 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 5.26 0.00 0.00 -1.08 0.11 -1.74 -1.15 132.00 133.41 1j40 h PRO 37 Ca 0.21 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.32 1j40 h PRO 37 Cb 0.86 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.97 1j40 h PRO 37 CO 0.48 0.00 -0.02 1.79 -0.21 0.00 0.00 178.00 180.04 1j40 h THR 38 N 0.00 0.28 0.00 -1.15 1.35 -1.91 -0.70 112.91 110.77 1j40 h THR 38 Ca 0.01 -0.15 -0.01 0.00 -0.55 0.00 0.00 66.41 65.71 1j40 h THR 38 Cb 0.05 1.11 -0.00 0.00 -1.73 0.00 0.00 68.15 67.58 1j40 h THR 38 CO -0.00 0.02 -0.03 0.71 -0.25 0.00 0.00 175.52 175.97 1j40 h THR 39 N 0.00 0.15 0.00 6.82 1.35 -1.53 -2.47 112.91 117.24 1j40 h THR 39 Ca -0.00 -0.33 0.00 0.00 -0.55 0.00 0.00 66.41 65.53 1j40 h THR 39 Cb 0.11 1.28 0.00 0.00 -1.73 0.00 0.00 68.15 67.81 1j40 h THR 39 CO 0.00 0.03 0.00 0.11 -0.25 0.00 0.00 175.52 175.41 1j40 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.31 -2.91 116.57 118.64 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 0.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.59 1j40 h LYS 40 CO 0.00 0.00 0.01 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 -1.61 -0.62 112.91 111.86 1j40 h THR 41 Ca 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.86 1j40 h THR 41 Cb 0.33 0.99 0.00 0.00 -1.73 0.00 0.00 68.15 67.74 1j40 h THR 41 CO 0.00 0.00 -0.31 -1.22 -0.25 0.00 0.00 175.52 173.74 1j40 n TYR 42 N -3.07 0.00 -2.48 4.73 4.01 -1.10 -4.33 117.16 114.93 1j40 n TYR 42 Ca -0.03 0.00 -0.19 0.00 -0.16 0.00 0.00 57.90 57.53 1j40 n TYR 42 Cb 0.08 -0.17 0.02 0.00 -0.31 0.00 0.00 39.34 38.96 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 -0.91 2.44 0.27 -0.72 3.01 -0.24 -4.93 117.46 116.38 1j40 n PHE 43 Ca 0.10 -2.73 0.13 0.00 1.01 0.00 0.00 57.45 55.96 1j40 n PHE 43 Cb 0.34 -0.23 0.77 0.00 -0.01 0.00 0.00 39.48 40.35 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 2.61 0.00 -0.02 -1.08 0.13 -1.75 -2.10 132.00 129.79 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 1.16 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.29 1j40 h PRO 44 CO 0.66 0.09 -0.46 -2.39 -0.23 0.00 0.00 178.00 175.68 1j40 n HIS 45 N -3.68 0.00 -2.77 1.56 1.44 -1.26 -4.98 115.22 105.53 1j40 n HIS 45 Ca -0.02 0.00 -0.37 0.00 -2.01 0.00 0.00 57.72 55.32 1j40 n HIS 45 Cb 0.20 -0.01 -0.06 0.00 0.12 0.00 0.00 29.99 30.24 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 -2.47 3.69 -0.26 -1.40 0.40 -0.79 -5.03 117.98 112.12 1j40 s PHE 46 Ca 0.19 1.79 -0.28 0.00 -0.60 0.00 0.00 56.93 58.02 1j40 s PHE 46 Cb 0.18 -2.94 0.01 0.00 0.51 0.00 0.00 43.02 40.79 1j40 s PHE 46 CO 0.56 0.19 1.03 0.34 0.70 0.00 0.00 175.22 178.04 1j40 s ASP 47 N -1.59 7.01 -0.31 1.36 2.15 -1.26 -4.93 116.67 119.09 1j40 s ASP 47 Ca 0.50 1.22 0.09 0.00 0.43 0.00 0.00 52.55 54.78 1j40 s ASP 47 Cb -0.19 -2.53 0.54 0.00 -0.30 0.00 0.00 42.92 40.44 1j40 s ASP 47 CO 0.24 -0.73 1.55 0.18 -0.17 0.00 0.00 175.17 176.24 1j40 n LEU 48 N 6.47 4.59 -4.77 -1.34 4.77 -1.26 -4.31 117.00 121.16 1j40 n LEU 48 Ca 0.11 -3.69 -0.31 0.00 -0.03 0.00 0.00 56.01 52.10 1j40 n LEU 48 Cb 0.47 -0.67 0.10 0.00 -2.33 0.00 0.00 43.42 40.99 1j40 n LEU 48 CO 0.54 1.18 0.69 -0.94 -1.33 0.00 0.00 177.39 177.53 1j40 s SER 49 N -2.26 4.38 0.16 -1.43 1.04 -1.26 -4.95 113.70 109.38 1j40 s SER 49 Ca 0.47 1.66 -0.32 0.00 0.48 0.00 0.00 55.95 58.24 1j40 s SER 49 Cb 0.42 -2.38 -0.11 0.00 0.10 0.00 0.00 66.02 64.04 1j40 s SER 49 CO 0.02 -2.09 1.71 -2.28 0.98 0.00 0.00 173.24 171.59 1j40 s HIS 50 N -2.96 2.70 -1.60 5.02 2.46 -1.26 -1.85 115.29 117.80 1j40 s HIS 50 Ca 0.61 0.31 0.00 0.00 0.47 0.00 0.00 55.06 56.45 1j40 s HIS 50 Cb -0.17 -4.09 0.00 0.00 -0.13 0.00 0.00 32.58 28.20 1j40 s HIS 50 CO 0.56 -4.22 0.00 0.41 -2.47 0.00 0.00 174.74 169.02 1j40 n GLY 51 N 4.00 1.09 3.59 1.59 0.00 -1.26 -4.98 105.19 109.22 1j40 n GLY 51 Ca 0.16 -0.25 -0.44 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.70 1.25 -0.17 1.61 2.88 -0.77 -4.87 113.62 112.86 1j40 n SER 52 Ca -0.17 1.17 -0.11 0.00 -1.33 0.00 0.00 58.87 58.43 1j40 n SER 52 Cb 0.56 -1.29 0.00 0.00 -0.75 0.00 0.00 64.21 62.73 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 1.94 0.68 -0.51 -1.46 0.00 -1.91 -0.04 119.26 117.96 1j40 h ALA 53 Ca -0.40 -0.37 -0.02 0.00 0.00 0.00 0.00 54.91 54.12 1j40 h ALA 53 Cb 1.34 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.94 1j40 h ALA 53 CO 0.60 0.64 0.25 1.96 0.00 0.00 0.00 179.25 182.70 1j40 h GLN 54 N 0.84 0.74 -0.33 0.00 4.20 -1.92 -0.16 115.11 118.47 1j40 h GLN 54 Ca 0.12 -0.11 -0.11 0.00 0.06 0.00 0.00 58.65 58.61 1j40 h GLN 54 Cb 0.75 -0.13 -0.01 0.00 0.30 0.00 0.00 27.48 28.39 1j40 h GLN 54 CO 0.06 0.61 -0.21 0.28 -0.67 0.00 0.00 178.83 178.90 1j40 h VAL 55 N 0.68 1.29 -0.40 -0.54 2.07 -1.73 -0.90 116.25 116.72 1j40 h VAL 55 Ca 0.18 -1.35 0.01 0.00 0.82 0.00 0.00 66.70 66.35 1j40 h VAL 55 Cb 0.12 1.43 -0.02 0.00 -1.52 0.00 0.00 31.29 31.30 1j40 h VAL 55 CO -0.02 0.44 0.26 0.11 0.02 0.00 0.00 177.57 178.38 1j40 h LYS 56 N 0.51 0.52 -0.60 1.57 1.79 -0.88 0.21 116.57 119.70 1j40 h LYS 56 Ca 0.07 -0.03 -0.00 0.00 -2.18 0.00 0.00 60.65 58.51 1j40 h LYS 56 Cb 0.76 -0.12 -0.03 0.00 -1.58 0.00 0.00 32.23 31.27 1j40 h LYS 56 CO 0.06 0.34 0.37 0.78 -1.08 0.00 0.00 179.45 179.92 1j40 h GLY 57 N 0.54 0.86 1.04 3.86 0.00 -1.00 -1.95 103.07 106.41 1j40 h GLY 57 Ca 0.15 -0.35 -0.10 0.00 0.00 0.00 0.00 47.33 47.02 1j40 h GLY 57 CO -0.04 0.34 -0.11 0.84 0.00 0.00 0.00 176.54 177.57 1j40 h HIS 58 N 0.81 1.01 -0.91 5.60 -0.00 -0.82 -2.53 115.15 118.31 1j40 h HIS 58 Ca 0.22 -0.22 0.10 0.00 -0.00 0.00 0.00 60.37 60.46 1j40 h HIS 58 Cb -0.03 -0.25 -0.07 0.00 -0.00 0.00 0.00 27.41 27.06 1j40 h HIS 58 CO -0.02 0.99 0.55 0.78 -0.00 0.00 0.00 177.93 180.23 1j40 h GLY 59 N 0.74 1.43 1.01 5.26 0.00 -0.38 0.02 103.07 111.15 1j40 h GLY 59 Ca 0.12 -0.38 -0.03 0.00 0.00 0.00 0.00 47.33 47.04 1j40 h GLY 59 CO 0.05 0.18 0.28 1.70 0.00 0.00 0.00 176.54 178.75 1j40 h LYS 60 N 0.93 0.97 -0.37 4.80 3.64 -1.17 -0.29 116.57 125.08 1j40 h LYS 60 Ca 0.43 -0.16 -0.06 0.00 -1.27 0.00 0.00 60.65 59.59 1j40 h LYS 60 Cb 0.36 -0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 32.00 1j40 h LYS 60 CO -0.24 0.80 0.01 0.87 -2.27 0.00 0.00 179.45 178.62 1j40 h LYS 61 N 0.92 0.65 -0.10 1.90 1.57 -0.85 0.14 116.57 120.79 1j40 h LYS 61 Ca 0.22 -0.20 -0.00 0.00 -1.87 0.00 0.00 60.65 58.80 1j40 h LYS 61 Cb 0.17 -0.06 -0.00 0.00 0.08 0.00 0.00 32.23 32.42 1j40 h LYS 61 CO -0.02 0.75 0.06 0.28 -0.57 0.00 0.00 179.45 179.94 1j40 h VAL 62 N 0.47 1.07 -0.53 0.50 2.07 -0.95 -1.61 116.25 117.27 1j40 h VAL 62 Ca 0.11 -0.20 -0.02 0.00 0.82 0.00 0.00 66.70 67.40 1j40 h VAL 62 Cb 0.45 1.03 -0.02 0.00 -1.52 0.00 0.00 31.29 31.22 1j40 h VAL 62 CO 0.02 0.06 0.24 0.00 0.02 0.00 0.00 177.57 177.91 1j40 h ALA 63 N 0.97 0.69 -0.80 1.67 0.00 -0.89 -1.91 119.26 118.99 1j40 h ALA 63 Ca 0.03 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 54.81 1j40 h ALA 63 Cb 0.06 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 17.60 1j40 h ALA 63 CO -0.01 0.27 0.50 -0.44 0.00 0.00 0.00 179.25 179.57 1j40 h ASP 64 N 0.72 0.95 -0.61 0.00 3.32 -0.65 -0.38 116.42 119.77 1j40 h ASP 64 Ca 0.18 -0.04 -0.05 0.00 0.02 0.00 0.00 57.03 57.14 1j40 h ASP 64 Cb 0.14 -0.24 -0.03 0.00 0.22 0.00 0.00 39.33 39.43 1j40 h ASP 64 CO -0.02 0.71 0.21 0.00 -1.72 0.00 0.00 179.24 178.43 1j40 h ALA 65 N 1.45 1.17 -0.51 3.45 0.00 -0.89 -1.28 119.26 122.64 1j40 h ALA 65 Ca 0.29 -0.19 -0.11 0.00 0.00 0.00 0.00 54.91 54.90 1j40 h ALA 65 Cb -0.07 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.44 1j40 h ALA 65 CO -0.06 0.58 -0.11 -0.07 0.00 0.00 0.00 179.25 179.60 1j40 h LEU 66 N 0.94 0.96 -0.66 0.00 3.38 -0.57 -0.44 115.31 118.92 1j40 h LEU 66 Ca 0.21 -0.31 0.01 0.00 0.09 0.00 0.00 57.88 57.88 1j40 h LEU 66 Cb 0.25 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.70 1j40 h LEU 66 CO -0.01 1.08 0.43 0.74 0.09 0.00 0.00 178.44 180.77 1j40 h THR 67 N 0.86 1.14 -0.64 0.22 2.02 -0.73 0.54 112.91 116.32 1j40 h THR 67 Ca 0.14 -0.30 -0.03 0.00 0.77 0.00 0.00 66.41 66.99 1j40 h THR 67 Cb 0.66 0.20 -0.03 0.00 -1.74 0.00 0.00 68.15 67.24 1j40 h THR 67 CO 0.05 0.16 0.29 -1.13 0.37 0.00 0.00 175.52 175.26 1j40 h ASN 68 N 0.86 0.84 -0.68 4.18 -1.24 -1.00 -0.82 115.58 117.73 1j40 h ASN 68 Ca 0.25 -0.14 0.03 0.00 0.71 0.00 0.00 56.30 57.15 1j40 h ASN 68 Cb -0.06 -0.22 -0.04 0.00 0.73 0.00 0.00 38.32 38.73 1j40 h ASN 68 CO -0.07 0.75 0.42 0.00 -1.29 0.00 0.00 177.43 177.24 1j40 h ALA 69 N 1.13 0.89 -0.84 1.57 0.00 -0.37 -1.71 119.26 119.92 1j40 h ALA 69 Ca 0.22 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.08 1j40 h ALA 69 Cb 0.14 -0.20 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 1j40 h ALA 69 CO -0.03 0.17 0.40 0.28 0.00 0.00 0.00 179.25 180.07 1j40 h VAL 70 N 0.81 1.26 0.00 0.00 2.07 -0.56 -1.11 116.25 118.72 1j40 h VAL 70 Ca 0.28 -0.74 -0.02 0.00 0.82 0.00 0.00 66.70 67.04 1j40 h VAL 70 Cb 0.04 0.19 -0.00 0.00 -1.52 0.00 0.00 31.29 30.00 1j40 h VAL 70 CO -0.12 0.31 -0.09 0.00 0.02 0.00 0.00 177.57 177.70 1j40 h ALA 71 N 1.21 1.11 -0.47 1.67 0.00 -0.64 -2.81 119.26 119.33 1j40 h ALA 71 Ca 0.29 -0.08 -0.35 0.00 0.00 0.00 0.00 54.91 54.77 1j40 h ALA 71 Cb 0.13 -0.01 -0.27 0.00 0.00 0.00 0.00 17.79 17.63 1j40 h ALA 71 CO -0.03 0.11 -0.71 0.72 0.00 0.00 0.00 179.25 179.34 1j40 n HIS 72 N -3.35 1.72 0.24 0.00 8.25 -0.69 -4.86 115.22 116.54 1j40 n HIS 72 Ca -0.01 -1.95 0.14 0.00 -0.26 0.00 0.00 57.72 55.64 1j40 n HIS 72 Cb 0.27 -0.31 0.81 0.00 1.12 0.00 0.00 29.99 31.89 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 1.83 0.65 0.00 1.59 3.04 -0.95 -0.66 116.25 121.74 1j40 h VAL 73 Ca 0.23 0.00 -0.04 0.00 -1.01 0.00 0.00 66.70 65.87 1j40 h VAL 73 Cb 1.34 0.94 -0.01 0.00 -2.01 0.00 0.00 31.29 31.56 1j40 h VAL 73 CO 0.48 0.00 -0.20 0.44 -1.01 0.00 0.00 177.57 177.27 1j40 h ASP 74 N 0.00 0.00 -1.40 3.17 3.32 -1.88 -3.37 116.42 116.27 1j40 h ASP 74 Ca 0.04 0.00 -0.39 0.00 0.02 0.00 0.00 57.03 56.70 1j40 h ASP 74 Cb 0.19 0.00 -0.28 0.00 0.22 0.00 0.00 39.33 39.47 1j40 h ASP 74 CO -0.00 0.20 -0.79 -0.67 -1.72 0.00 0.00 179.24 176.27 1j40 n ASP 75 N -3.39 -1.58 -0.06 6.45 -0.08 -0.27 -5.01 116.55 112.62 1j40 n ASP 75 Ca -0.00 -2.80 -0.11 0.00 -1.51 0.00 0.00 54.79 50.36 1j40 n ASP 75 Cb 0.41 0.52 0.02 0.00 2.34 0.00 0.00 41.12 44.41 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 4.67 0.75 -0.77 -0.67 2.86 -1.69 -2.81 114.93 117.28 1j40 h MET 76 Ca 0.07 -0.43 0.14 0.00 -2.06 0.00 0.00 59.70 57.42 1j40 h MET 76 Cb 0.98 0.03 -0.09 0.00 0.06 0.00 0.00 31.60 32.57 1j40 h MET 76 CO 0.30 1.06 0.33 -1.35 1.06 0.00 0.00 176.91 178.30 1j40 h PRO 77 N 0.60 0.46 0.02 -0.22 0.11 -1.95 -0.77 132.00 130.26 1j40 h PRO 77 Ca 0.03 -0.03 -0.21 0.00 0.11 0.00 0.00 66.00 65.91 1j40 h PRO 77 Cb 1.03 -0.10 -0.01 0.00 0.11 0.00 0.00 31.00 32.03 1j40 h PRO 77 CO 0.10 0.31 -0.95 -0.91 -0.21 0.00 0.00 178.00 176.34 1j40 h ASN 78 N 0.48 0.22 0.42 -2.05 2.35 -1.95 -3.14 115.58 111.90 1j40 h ASN 78 Ca 0.42 -0.19 -0.08 0.00 -0.55 0.00 0.00 56.30 55.90 1j40 h ASN 78 Cb 0.62 -0.07 -0.01 0.00 0.05 0.00 0.00 38.32 38.91 1j40 h ASN 78 CO -0.39 1.05 -0.37 0.00 -1.65 0.00 0.00 177.43 176.06 1j40 h ALA 79 N 0.93 1.33 -0.52 -0.83 0.00 -1.15 -3.13 119.26 115.89 1j40 h ALA 79 Ca -0.05 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.52 1j40 h ALA 79 Cb 1.62 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.35 1j40 h ALA 79 CO 0.14 0.47 0.00 1.28 0.00 0.00 0.00 179.25 181.14 1j40 n LEU 80 N -4.01 4.80 -0.09 0.00 4.77 -0.35 -4.74 117.00 117.37 1j40 n LEU 80 Ca -0.02 -2.71 -0.07 0.00 -0.03 0.00 0.00 56.01 53.18 1j40 n LEU 80 Cb 0.42 -0.59 0.01 0.00 -2.33 0.00 0.00 43.42 40.93 1j40 n LEU 80 CO 0.38 0.71 0.95 0.77 -1.33 0.00 0.00 177.39 178.88 1j40 h SER 81 N 3.42 0.17 -0.67 -1.43 4.64 -1.49 0.26 113.55 118.44 1j40 h SER 81 Ca 0.00 0.03 -0.06 0.00 -0.47 0.00 0.00 61.79 61.29 1j40 h SER 81 Cb 1.59 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.65 1j40 h SER 81 CO 0.31 0.14 0.19 0.00 -0.87 0.00 0.00 176.83 176.59 1j40 h ALA 82 N 1.20 1.03 -0.45 5.18 0.00 -1.87 -0.99 119.26 123.35 1j40 h ALA 82 Ca 0.15 -0.23 -0.14 0.00 0.00 0.00 0.00 54.91 54.69 1j40 h ALA 82 Cb 0.09 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 1j40 h ALA 82 CO -0.13 0.64 -0.26 1.25 0.00 0.00 0.00 179.25 180.75 1j40 h LEU 83 N 1.03 1.02 -1.12 0.00 5.85 -1.68 -1.53 115.31 118.88 1j40 h LEU 83 Ca 0.22 -0.42 -0.03 0.00 0.84 0.00 0.00 57.88 58.49 1j40 h LEU 83 Cb 0.33 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.05 1j40 h LEU 83 CO -0.00 1.21 0.25 -1.28 -0.34 0.00 0.00 178.44 178.27 1j40 h SER 84 N 0.82 0.79 -0.52 1.25 0.87 -0.38 -1.17 113.55 115.22 1j40 h SER 84 Ca 0.10 -0.10 -0.02 0.00 -1.23 0.00 0.00 61.79 60.54 1j40 h SER 84 Cb 0.85 -0.20 -0.02 0.00 -0.44 0.00 0.00 62.40 62.58 1j40 h SER 84 CO 0.07 0.70 0.26 0.44 -0.53 0.00 0.00 176.83 177.78 1j40 h ASP 85 N 0.86 0.67 -0.48 6.23 3.32 -0.90 -1.35 116.42 124.77 1j40 h ASP 85 Ca 0.20 -0.11 -0.02 0.00 0.02 0.00 0.00 57.03 57.12 1j40 h ASP 85 Cb 0.15 -0.17 -0.02 0.00 0.22 0.00 0.00 39.33 39.51 1j40 h ASP 85 CO -0.02 0.59 0.21 0.25 -1.72 0.00 0.00 179.24 178.55 1j40 h LEU 86 N 0.69 0.64 -0.48 1.55 5.85 -0.82 -0.28 115.31 122.47 1j40 h LEU 86 Ca 0.18 -0.15 -0.02 0.00 0.84 0.00 0.00 57.88 58.73 1j40 h LEU 86 Cb 0.09 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 40.93 1j40 h LEU 86 CO -0.03 0.61 0.21 0.45 -0.34 0.00 0.00 178.44 179.35 1j40 h HIS 87 N 0.62 0.70 -0.15 1.25 3.86 -1.12 -0.48 115.15 119.84 1j40 h HIS 87 Ca 0.16 -0.04 -0.14 0.00 -1.16 0.00 0.00 60.37 59.18 1j40 h HIS 87 Cb 0.16 -0.21 -0.01 0.00 1.06 0.00 0.00 27.41 28.41 1j40 h HIS 87 CO -0.00 0.58 -0.52 0.00 0.86 0.00 0.00 177.93 178.84 1j40 h ALA 88 N 1.05 0.83 0.00 2.45 0.00 -1.01 0.25 119.26 122.84 1j40 h ALA 88 Ca 0.16 -0.50 -0.18 0.00 0.00 0.00 0.00 54.91 54.40 1j40 h ALA 88 Cb 0.15 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 1j40 h ALA 88 CO -0.02 0.68 -2.06 0.72 0.00 0.00 0.00 179.25 178.57 1j40 n HIS 89 N -3.95 0.16 0.06 0.00 8.25 -0.14 -4.69 115.22 114.92 1j40 n HIS 89 Ca -0.02 0.05 0.00 0.00 -0.26 0.00 0.00 57.72 57.49 1j40 n HIS 89 Cb 0.58 -0.80 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 -2.56 0.00 -0.03 -0.41 4.81 -0.26 -4.92 118.16 114.79 1j40 n LYS 90 Ca -0.17 0.00 -0.13 0.00 -0.87 0.00 0.00 58.31 57.15 1j40 n LYS 90 Cb 0.85 -0.39 -0.08 0.00 0.02 0.00 0.00 35.03 35.43 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 0.00 0.19 -1.16 3.14 3.38 -1.37 -3.47 115.31 116.02 1j40 h LEU 91 Ca 0.00 -0.43 -0.42 0.00 0.09 0.00 0.00 57.88 57.12 1j40 h LEU 91 Cb 0.08 -0.05 0.07 0.00 0.09 0.00 0.00 40.66 40.85 1j40 h LEU 91 CO 0.00 0.57 -0.74 0.54 0.09 0.00 0.00 178.44 178.90 1j40 n ARG 92 N -4.74 -6.47 -2.48 1.13 1.74 0.88 -4.92 116.66 101.80 1j40 n ARG 92 Ca -0.07 0.72 -0.42 0.00 -0.77 0.00 0.00 57.85 57.31 1j40 n ARG 92 Cb 0.27 -5.63 -0.03 0.00 -1.02 0.00 0.00 32.46 26.04 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 -3.38 4.19 0.33 1.55 1.01 -1.26 -4.98 120.40 117.87 1j40 s VAL 93 Ca 0.44 1.58 -0.29 0.00 0.00 0.00 0.00 61.98 63.71 1j40 s VAL 93 Cb -0.21 -4.01 -0.12 0.00 0.00 0.00 0.00 36.38 32.04 1j40 s VAL 93 CO 0.78 0.13 1.47 -0.67 0.00 0.00 0.00 175.10 176.80 1j40 n ASP 94 N 3.87 3.50 -0.21 3.32 -0.08 -1.26 -4.84 116.55 120.86 1j40 n ASP 94 Ca 0.08 1.19 0.31 0.00 -1.51 0.00 0.00 54.79 54.86 1j40 n ASP 94 Cb 0.47 -1.57 0.71 0.00 2.34 0.00 0.00 41.12 43.08 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 3.49 0.00 -0.01 -0.67 0.11 -1.99 -1.41 132.00 131.52 1j40 h PRO 95 Ca -0.48 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.60 1j40 h PRO 95 Cb 1.25 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.35 1j40 h PRO 95 CO 0.69 0.00 -0.12 -0.39 -0.21 0.00 0.00 178.00 177.97 1j40 h VAL 96 N 0.00 1.09 0.00 3.15 -1.51 -2.02 -2.07 116.25 114.89 1j40 h VAL 96 Ca 0.47 -0.44 -0.05 0.00 -1.23 0.00 0.00 66.70 65.44 1j40 h VAL 96 Cb 2.07 1.22 -0.01 0.00 -2.13 0.00 0.00 31.29 32.45 1j40 h VAL 96 CO -0.00 0.13 -0.26 0.78 -1.23 0.00 0.00 177.57 176.98 1j40 h ASN 97 N 0.02 0.00 0.27 4.19 4.21 -1.61 -2.17 115.58 120.49 1j40 h ASN 97 Ca 0.00 0.00 -0.11 0.00 1.21 0.00 0.00 56.30 57.40 1j40 h ASN 97 Cb 0.22 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.41 1j40 h ASN 97 CO 0.02 0.26 -0.45 -0.26 -1.29 0.00 0.00 177.43 175.71 1j40 h PHE 98 N 0.00 0.26 -0.57 1.19 -1.00 -1.52 -1.01 116.94 114.29 1j40 h PHE 98 Ca -0.00 -0.08 -0.11 0.00 2.81 0.00 0.00 57.97 60.60 1j40 h PHE 98 Cb 0.69 -0.06 -0.02 0.00 3.61 0.00 0.00 35.95 40.18 1j40 h PHE 98 CO 0.00 0.63 -0.05 0.87 -1.61 0.00 0.00 178.31 178.15 1j40 h LYS 99 N 0.18 1.04 -0.34 1.51 1.57 -1.46 -0.80 116.57 118.28 1j40 h LYS 99 Ca 0.01 -0.36 -0.05 0.00 -1.87 0.00 0.00 60.65 58.39 1j40 h LYS 99 Cb 0.86 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 33.08 1j40 h LYS 99 CO 0.07 1.05 0.02 -0.07 -0.57 0.00 0.00 179.45 179.95 1j40 h LEU 100 N 0.94 0.56 -0.49 2.94 3.38 -1.29 -1.27 115.31 120.09 1j40 h LEU 100 Ca 0.16 -0.29 -0.08 0.00 0.09 0.00 0.00 57.88 57.76 1j40 h LEU 100 Cb 0.62 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.20 1j40 h LEU 100 CO 0.04 0.71 0.01 0.25 0.09 0.00 0.00 178.44 179.55 1j40 h LEU 101 N 0.40 0.84 -0.50 1.67 5.85 -1.16 -1.61 115.31 120.79 1j40 h LEU 101 Ca 0.10 -0.30 0.02 0.00 0.84 0.00 0.00 57.88 58.54 1j40 h LEU 101 Cb 0.41 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.19 1j40 h LEU 101 CO 0.01 0.93 0.31 0.28 -0.34 0.00 0.00 178.44 179.63 1j40 h SER 102 N 0.72 0.51 -0.71 1.25 0.02 -1.04 0.73 113.55 115.03 1j40 h SER 102 Ca 0.14 -0.00 0.04 0.00 -0.84 0.00 0.00 61.79 61.13 1j40 h SER 102 Cb 0.50 -0.11 -0.05 0.00 0.14 0.00 0.00 62.40 62.88 1j40 h SER 102 CO 0.02 0.36 0.43 -0.74 -1.14 0.00 0.00 176.83 175.77 1j40 h HIS 103 N 0.62 0.80 -0.14 3.45 -0.00 -1.05 -1.07 115.15 117.76 1j40 h HIS 103 Ca 0.20 0.02 -0.09 0.00 -0.00 0.00 0.00 60.37 60.50 1j40 h HIS 103 Cb -0.00 -0.26 -0.01 0.00 -0.00 0.00 0.00 27.41 27.13 1j40 h HIS 103 CO -0.06 0.43 -0.33 0.00 -0.00 0.00 0.00 177.93 177.98 1j40 h LEU 105 N 0.24 0.86 -0.62 0.00 3.38 -0.44 -1.26 115.31 117.47 1j40 h LEU 105 Ca 0.03 -0.24 -0.01 0.00 0.09 0.00 0.00 57.88 57.75 1j40 h LEU 105 Cb 0.70 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 41.19 1j40 h LEU 105 CO 0.05 0.88 0.33 -0.07 0.09 0.00 0.00 178.44 179.73 1j40 h LEU 106 N 0.80 0.78 -0.53 1.67 3.38 -0.71 -0.83 115.31 119.87 1j40 h LEU 106 Ca 0.17 -0.10 0.01 0.00 0.09 0.00 0.00 57.88 58.05 1j40 h LEU 106 Cb 0.37 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.89 1j40 h LEU 106 CO 0.00 0.66 0.35 0.58 0.09 0.00 0.00 178.44 180.12 1j40 h VAL 107 N 0.85 1.12 -0.36 1.22 2.07 -1.10 0.70 116.25 120.75 1j40 h VAL 107 Ca 0.22 -0.24 0.01 0.00 0.82 0.00 0.00 66.70 67.50 1j40 h VAL 107 Cb 0.06 0.36 -0.02 0.00 -1.52 0.00 0.00 31.29 30.16 1j40 h VAL 107 CO -0.03 0.13 0.23 0.74 0.02 0.00 0.00 177.57 178.66 1j40 h THR 108 N 0.70 1.08 -0.65 2.57 2.02 -0.86 -0.28 112.91 117.49 1j40 h THR 108 Ca 0.20 -0.16 -0.06 0.00 0.77 0.00 0.00 66.41 67.16 1j40 h THR 108 Cb -0.06 0.56 -0.03 0.00 -1.74 0.00 0.00 68.15 66.89 1j40 h THR 108 CO -0.05 0.09 0.18 -0.07 0.37 0.00 0.00 175.52 176.03 1j40 h LEU 109 N 0.48 0.97 -0.58 2.58 3.38 -0.77 -2.31 115.31 119.05 1j40 h LEU 109 Ca 0.13 -0.22 0.00 0.00 0.09 0.00 0.00 57.88 57.88 1j40 h LEU 109 Cb -0.05 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.42 1j40 h LEU 109 CO -0.03 0.94 0.37 0.00 0.09 0.00 0.00 178.44 179.80 1j40 h ALA 110 N 1.07 0.74 0.00 1.53 0.00 -0.55 0.18 119.26 122.22 1j40 h ALA 110 Ca 0.21 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.03 1j40 h ALA 110 Cb 0.33 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 17.88 1j40 h ALA 110 CO -0.00 0.20 -0.15 0.00 0.00 0.00 0.00 179.25 179.29 1j40 h ALA 111 N 1.19 1.21 0.00 0.00 0.00 -0.76 -3.27 119.26 117.63 1j40 h ALA 111 Ca 0.21 -0.14 -0.26 0.00 0.00 0.00 0.00 54.91 54.72 1j40 h ALA 111 Cb -0.05 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 17.67 1j40 h ALA 111 CO -0.04 0.19 -2.05 0.72 0.00 0.00 0.00 179.25 178.07 1j40 n HIS 112 N -3.58 0.00 -3.14 0.00 -0.00 -0.90 -4.81 115.22 102.80 1j40 n HIS 112 Ca -0.01 0.00 -0.24 0.00 -0.00 0.00 0.00 57.72 57.46 1j40 n HIS 112 Cb 0.29 -0.73 -0.05 0.00 -0.00 0.00 0.00 29.99 29.50 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 -2.53 2.88 -0.20 2.41 4.77 0.59 -4.97 117.00 119.95 1j40 n LEU 113 Ca -0.23 -5.34 -0.01 0.00 -0.03 0.00 0.00 56.01 50.40 1j40 n LEU 113 Cb 0.95 -0.11 0.10 0.00 -2.33 0.00 0.00 43.42 42.03 1j40 n LEU 113 CO 0.34 2.24 0.99 1.55 -1.33 0.00 0.00 177.39 181.18 1j40 h PRO 114 N 3.37 0.41 -0.00 3.23 0.13 -1.79 -0.84 132.00 136.51 1j40 h PRO 114 Ca 0.13 -0.02 -0.08 0.00 -0.87 0.00 0.00 66.00 65.16 1j40 h PRO 114 Cb 0.70 -0.09 -0.01 0.00 0.13 0.00 0.00 31.00 31.73 1j40 h PRO 114 CO 0.70 0.27 -0.37 0.00 -0.23 0.00 0.00 178.00 178.37 1j40 h ALA 115 N 1.39 1.39 0.00 -0.56 0.00 -1.93 -3.12 119.26 116.42 1j40 h ALA 115 Ca 0.29 -0.34 -0.18 0.00 0.00 0.00 0.00 54.91 54.68 1j40 h ALA 115 Cb 0.33 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.03 1j40 h ALA 115 CO -0.28 0.46 -1.22 0.93 0.00 0.00 0.00 179.25 179.14 1j40 h GLU 116 N 0.00 0.00 -2.94 0.00 3.07 -1.86 -3.39 114.58 109.47 1j40 h GLU 116 Ca -0.00 0.00 -0.70 0.00 -0.50 0.00 0.00 59.36 58.16 1j40 h GLU 116 Cb 0.66 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.54 1j40 h GLU 116 CO 0.05 0.47 3.33 0.34 -1.40 0.00 0.00 179.01 181.80 1j40 n PHE 117 N -3.05 2.54 -1.62 4.33 7.35 -0.36 -4.75 117.46 121.89 1j40 n PHE 117 Ca -0.07 -3.00 -0.30 0.00 -0.76 0.00 0.00 57.45 53.32 1j40 n PHE 117 Cb 0.87 -2.28 0.08 0.00 0.35 0.00 0.00 39.48 38.50 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 1.12 3.28 0.25 -2.13 -4.23 -1.26 -4.77 115.64 107.90 1j40 s THR 118 Ca 0.63 0.42 -0.03 0.00 -1.18 0.00 0.00 61.69 61.53 1j40 s THR 118 Cb 0.18 -3.21 0.23 0.00 1.34 0.00 0.00 72.50 71.03 1j40 s THR 118 CO -0.07 -0.54 1.80 -0.65 -0.54 0.00 0.00 174.62 174.61 1j40 h PRO 119 N -0.95 0.73 -0.68 3.99 0.11 -1.98 0.43 132.00 133.65 1j40 h PRO 119 Ca -0.46 -0.04 -0.07 0.00 0.11 0.00 0.00 66.00 65.53 1j40 h PRO 119 Cb 1.26 -0.16 -0.03 0.00 0.11 0.00 0.00 31.00 32.18 1j40 h PRO 119 CO 0.60 0.48 0.13 0.00 -0.21 0.00 0.00 178.00 179.00 1j40 h ALA 120 N 1.49 0.90 -0.34 -0.75 0.00 -1.96 -1.25 119.26 117.34 1j40 h ALA 120 Ca 0.42 -0.26 -0.10 0.00 0.00 0.00 0.00 54.91 54.97 1j40 h ALA 120 Cb 0.46 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1j40 h ALA 120 CO -0.28 0.65 -0.18 0.28 0.00 0.00 0.00 179.25 179.72 1j40 h VAL 121 N 1.04 1.29 -0.58 0.00 2.07 -1.73 -1.80 116.25 116.53 1j40 h VAL 121 Ca 0.21 -1.30 0.11 0.00 0.82 0.00 0.00 66.70 66.53 1j40 h VAL 121 Cb 0.41 1.40 -0.08 0.00 -1.52 0.00 0.00 31.29 31.50 1j40 h VAL 121 CO 0.01 0.42 0.13 -0.74 0.02 0.00 0.00 177.57 177.42 1j40 h HIS 122 N 0.50 0.21 -0.39 1.57 6.17 -0.82 0.16 115.15 122.55 1j40 h HIS 122 Ca 0.07 0.03 0.00 0.00 0.71 0.00 0.00 60.37 61.19 1j40 h HIS 122 Cb 0.72 -0.01 -0.02 0.00 2.52 0.00 0.00 27.41 30.63 1j40 h HIS 122 CO 0.06 -0.01 0.25 0.00 0.71 0.00 0.00 177.93 178.94 1j40 h ALA 123 N 1.46 0.50 -0.62 5.26 0.00 -0.98 -0.64 119.26 124.23 1j40 h ALA 123 Ca 0.30 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 55.09 1j40 h ALA 123 Cb 0.43 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 1j40 h ALA 123 CO -0.38 -0.03 0.07 0.77 0.00 0.00 0.00 179.25 179.69 1j40 h SER 124 N 0.52 1.02 -0.58 0.00 0.02 -0.61 -1.78 113.55 112.15 1j40 h SER 124 Ca 0.14 -0.28 -0.06 0.00 -0.84 0.00 0.00 61.79 60.76 1j40 h SER 124 Cb -0.03 -0.27 -0.02 0.00 0.14 0.00 0.00 62.40 62.22 1j40 h SER 124 CO -0.03 1.04 0.13 -0.07 -1.14 0.00 0.00 176.83 176.76 1j40 h LEU 125 N 0.96 0.89 -0.49 5.07 3.38 -0.47 -0.06 115.31 124.58 1j40 h LEU 125 Ca 0.19 -0.24 -0.02 0.00 0.09 0.00 0.00 57.88 57.89 1j40 h LEU 125 Cb 0.47 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.97 1j40 h LEU 125 CO 0.02 0.90 0.22 -0.78 0.09 0.00 0.00 178.44 178.88 1j40 h ASP 126 N 0.83 0.66 -0.65 -0.43 3.58 -0.91 -0.01 116.42 119.49 1j40 h ASP 126 Ca 0.18 -0.15 0.02 0.00 0.42 0.00 0.00 57.03 57.51 1j40 h ASP 126 Cb 0.36 -0.17 -0.04 0.00 1.72 0.00 0.00 39.33 41.21 1j40 h ASP 126 CO 0.00 0.62 0.41 0.11 -2.88 0.00 0.00 179.24 177.50 1j40 h LYS 127 N 0.65 0.79 -0.17 0.28 1.57 -1.12 -0.73 116.57 117.84 1j40 h LYS 127 Ca 0.17 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.89 1j40 h LYS 127 Cb 0.15 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.28 1j40 h LYS 127 CO -0.02 0.52 0.08 0.35 -0.57 0.00 0.00 179.45 179.81 1j40 h PHE 128 N 0.81 0.25 -0.54 -1.35 3.57 -0.58 -0.46 116.94 118.64 1j40 h PHE 128 Ca 0.26 -0.01 -0.06 0.00 3.53 0.00 0.00 57.97 61.68 1j40 h PHE 128 Cb -0.01 -0.08 -0.02 0.00 2.79 0.00 0.00 35.95 38.63 1j40 h PHE 128 CO -0.04 0.29 0.08 -0.07 -2.23 0.00 0.00 178.31 176.33 1j40 h LEU 129 N 0.14 0.82 -0.98 0.59 3.38 -0.84 -0.64 115.31 117.78 1j40 h LEU 129 Ca 0.06 -0.17 -0.07 0.00 0.09 0.00 0.00 57.88 57.78 1j40 h LEU 129 Cb 0.13 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 1j40 h LEU 129 CO -0.01 0.84 -0.04 0.00 0.09 0.00 0.00 178.44 179.32 1j40 h ALA 130 N 1.26 1.15 -0.40 1.53 0.00 -0.96 -1.22 119.26 120.63 1j40 h ALA 130 Ca 0.17 -0.26 -0.08 0.00 0.00 0.00 0.00 54.91 54.73 1j40 h ALA 130 Cb 0.37 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1j40 h ALA 130 CO 0.01 0.54 -0.08 1.03 0.00 0.00 0.00 179.25 180.75 1j40 h SER 131 N 0.65 0.76 -0.53 0.00 0.87 -0.32 -0.28 113.55 114.69 1j40 h SER 131 Ca 0.13 -0.36 0.00 0.00 -1.23 0.00 0.00 61.79 60.33 1j40 h SER 131 Cb 0.46 -0.21 -0.03 0.00 -0.44 0.00 0.00 62.40 62.19 1j40 h SER 131 CO 0.02 0.94 0.34 0.58 -0.53 0.00 0.00 176.83 178.18 1j40 h VAL 132 N 0.57 1.15 -0.78 2.23 2.07 -1.02 -1.57 116.25 118.91 1j40 h VAL 132 Ca 0.10 -0.32 -0.01 0.00 0.82 0.00 0.00 66.70 67.30 1j40 h VAL 132 Cb 0.60 0.40 -0.04 0.00 -1.52 0.00 0.00 31.29 30.73 1j40 h VAL 132 CO 0.04 0.15 0.46 0.28 0.02 0.00 0.00 177.57 178.52 1j40 h SER 133 N 0.72 0.94 -0.48 0.57 0.02 -0.98 -0.20 113.55 114.14 1j40 h SER 133 Ca 0.19 -0.07 0.01 0.00 -0.84 0.00 0.00 61.79 61.08 1j40 h SER 133 Cb -0.04 -0.24 -0.03 0.00 0.14 0.00 0.00 62.40 62.23 1j40 h SER 133 CO -0.04 0.74 0.30 0.74 -1.14 0.00 0.00 176.83 177.44 1j40 h THR 134 N 1.07 1.09 -0.35 -2.27 2.02 -0.74 -1.73 112.91 111.99 1j40 h THR 134 Ca 0.28 -0.21 -0.00 0.00 0.77 0.00 0.00 66.41 67.24 1j40 h THR 134 Cb -0.02 0.42 -0.02 0.00 -1.74 0.00 0.00 68.15 66.79 1j40 h THR 134 CO -0.05 0.11 0.21 0.58 0.37 0.00 0.00 175.52 176.74 1j40 h VAL 135 N 0.61 1.12 0.00 3.16 2.07 -0.66 -2.08 116.25 120.48 1j40 h VAL 135 Ca 0.19 -0.29 0.00 0.00 0.82 0.00 0.00 66.70 67.41 1j40 h VAL 135 Cb -0.03 0.69 0.00 0.00 -1.52 0.00 0.00 31.29 30.43 1j40 h VAL 135 CO -0.06 0.12 0.00 -0.07 0.02 0.00 0.00 177.57 177.58 1j40 h LEU 136 N 0.45 0.00 -2.53 2.57 3.38 -0.68 -2.36 115.31 116.14 1j40 h LEU 136 Ca 0.12 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.09 1j40 h LEU 136 Cb 0.02 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.77 1j40 h LEU 136 CO -0.02 0.00 0.00 0.35 0.09 0.00 0.00 178.44 178.86 1j40 n THR 137 N -2.95 0.75 0.24 0.22 -2.24 -0.68 -4.44 114.28 105.18 1j40 n THR 137 Ca -0.00 -0.87 0.13 0.00 -2.27 0.00 0.00 64.05 61.04 1j40 n THR 137 Cb 0.24 0.71 0.49 0.00 -2.10 0.00 0.00 70.33 69.67 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 2.99 0.00 -0.32 3.42 4.64 -0.82 -3.22 113.55 120.24 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 0.79 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.88 1j40 h SER 138 CO 0.00 0.09 0.00 0.29 -0.87 0.00 0.00 176.83 176.34 1j40 n LYS 139 N -3.19 3.06 0.12 4.77 5.02 -1.26 -4.72 118.16 121.96 1j40 n LYS 139 Ca 0.01 -2.67 0.01 0.00 -2.02 0.00 0.00 58.31 53.64 1j40 n LYS 139 Cb 0.41 -1.73 0.34 0.00 -0.02 0.00 0.00 35.03 34.03 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 2.09 0.23 0.00 2.13 -1.99 -1.87 -3.46 116.97 114.10 1j40 h TYR 140 Ca 0.00 -0.04 0.00 0.00 2.00 0.00 0.00 58.73 60.69 1j40 h TYR 140 Cb 1.30 -0.06 0.00 0.00 2.00 0.00 0.00 36.73 39.97 1j40 h TYR 140 CO 0.48 0.43 0.00 2.89 -0.00 0.00 0.00 178.16 181.96