#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j41 s LEU 2 N 0.00 4.03 0.81 7.52 1.43 -1.26 -5.05 118.68 126.15 1j41 s LEU 2 Ca 0.00 0.83 -0.11 0.00 -1.03 0.00 0.00 54.13 53.82 1j41 s LEU 2 Cb 0.00 -3.28 0.08 0.00 0.03 0.00 0.00 46.19 43.01 1j41 s LEU 2 CO 0.00 -0.73 1.09 -0.94 0.23 0.00 0.00 176.35 176.00 1j41 s SER 3 N 1.63 4.35 0.29 2.29 1.04 -1.26 -4.80 113.70 117.25 1j41 s SER 3 Ca 0.38 1.43 0.04 0.00 0.48 0.00 0.00 55.95 58.28 1j41 s SER 3 Cb -0.13 -2.16 0.66 0.00 0.10 0.00 0.00 66.02 64.49 1j41 s SER 3 CO 0.14 -2.07 1.80 -0.65 0.98 0.00 0.00 173.24 173.43 1j41 h PRO 4 N -1.16 0.82 -0.67 4.02 0.11 -1.99 -0.57 132.00 132.56 1j41 h PRO 4 Ca -0.47 -0.05 -0.03 0.00 0.11 0.00 0.00 66.00 65.56 1j41 h PRO 4 Cb 1.26 -0.19 -0.03 0.00 0.11 0.00 0.00 31.00 32.16 1j41 h PRO 4 CO 0.57 0.54 0.28 0.00 -0.21 0.00 0.00 178.00 179.19 1j41 h ALA 5 N 1.60 0.86 -0.25 -0.75 0.00 -1.99 -0.38 119.26 118.37 1j41 h ALA 5 Ca 0.55 -0.17 0.01 0.00 0.00 0.00 0.00 54.91 55.30 1j41 h ALA 5 Cb 0.74 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 1j41 h ALA 5 CO -0.34 0.47 0.14 -0.44 0.00 0.00 0.00 179.25 179.08 1j41 h ASP 6 N 0.94 0.23 -0.56 0.00 3.32 -1.65 -0.62 116.42 118.08 1j41 h ASP 6 Ca 0.22 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.26 1j41 h ASP 6 Cb 0.18 -0.05 -0.03 0.00 0.22 0.00 0.00 39.33 39.66 1j41 h ASP 6 CO -0.02 0.17 0.29 0.11 -1.72 0.00 0.00 179.24 178.07 1j41 h LYS 7 N 0.30 0.79 -0.37 3.56 1.57 -0.83 0.51 116.57 122.09 1j41 h LYS 7 Ca 0.10 -0.10 0.06 0.00 -1.87 0.00 0.00 60.65 58.83 1j41 h LYS 7 Cb -0.00 -0.15 -0.05 0.00 0.08 0.00 0.00 32.23 32.11 1j41 h LYS 7 CO -0.05 0.63 0.06 1.15 -0.57 0.00 0.00 179.45 180.67 1j41 h THR 8 N 0.75 0.80 -0.46 -0.16 2.02 -0.90 -0.40 112.91 114.55 1j41 h THR 8 Ca 0.19 -0.06 -0.02 0.00 0.77 0.00 0.00 66.41 67.29 1j41 h THR 8 Cb 0.08 0.60 -0.02 0.00 -1.74 0.00 0.00 68.15 67.07 1j41 h THR 8 CO -0.03 0.03 0.20 0.78 0.37 0.00 0.00 175.52 176.87 1j41 h ASN 9 N 0.18 0.63 -0.24 4.18 2.35 -0.60 -1.08 115.58 120.99 1j41 h ASN 9 Ca 0.18 -0.15 -0.05 0.00 -0.55 0.00 0.00 56.30 55.72 1j41 h ASN 9 Cb 0.22 -0.16 -0.01 0.00 0.05 0.00 0.00 38.32 38.42 1j41 h ASN 9 CO -0.25 0.61 -0.05 0.58 -1.65 0.00 0.00 177.43 176.67 1j41 h VAL 10 N 0.60 1.28 -0.71 2.81 2.07 -0.77 -0.76 116.25 120.77 1j41 h VAL 10 Ca 0.16 -1.03 -0.01 0.00 0.82 0.00 0.00 66.70 66.63 1j41 h VAL 10 Cb 0.17 1.46 -0.03 0.00 -1.52 0.00 0.00 31.29 31.36 1j41 h VAL 10 CO -0.02 0.32 0.40 0.11 0.02 0.00 0.00 177.57 178.41 1j41 h LYS 11 N 0.21 0.98 -0.15 1.57 1.57 -1.01 -0.33 116.57 119.41 1j41 h LYS 11 Ca 0.06 -0.10 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 1j41 h LYS 11 Cb 0.50 -0.20 -0.01 0.00 0.08 0.00 0.00 32.23 32.61 1j41 h LYS 11 CO 0.02 0.72 0.06 0.00 -0.57 0.00 0.00 179.45 179.67 1j41 h ALA 12 N 1.21 0.19 -0.40 3.86 0.00 -1.11 -0.56 119.26 122.45 1j41 h ALA 12 Ca 0.25 -0.11 -0.05 0.00 0.00 0.00 0.00 54.91 55.01 1j41 h ALA 12 Cb 0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1j41 h ALA 12 CO -0.04 -0.22 0.07 0.00 0.00 0.00 0.00 179.25 179.06 1j41 h ALA 13 N 0.89 0.52 -0.03 0.00 0.00 -0.94 -1.42 119.26 118.29 1j41 h ALA 13 Ca 0.05 -0.21 -0.13 0.00 0.00 0.00 0.00 54.91 54.62 1j41 h ALA 13 Cb 0.18 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 1j41 h ALA 13 CO -0.00 0.23 -0.58 2.35 0.00 0.00 0.00 179.25 181.25 1j41 h TRP 14 N 0.50 0.11 -0.50 0.00 2.91 -1.08 -1.84 115.95 116.06 1j41 h TRP 14 Ca 0.12 -0.04 -0.00 0.00 1.13 0.00 0.00 58.89 60.10 1j41 h TRP 14 Cb 0.36 -0.02 -0.02 0.00 -0.51 0.00 0.00 29.16 28.96 1j41 h TRP 14 CO 0.02 0.64 0.30 0.78 -1.03 0.00 0.00 178.44 179.15 1j41 h GLY 15 N 1.63 0.72 1.01 2.65 0.00 -0.85 -0.64 103.07 107.59 1j41 h GLY 15 Ca -0.00 -0.30 -0.01 0.00 0.00 0.00 0.00 47.33 47.02 1j41 h GLY 15 CO 0.08 0.29 0.45 1.70 0.00 0.00 0.00 176.54 179.06 1j41 h LYS 16 N 0.66 1.04 -0.30 4.80 1.63 -0.92 -2.58 116.57 120.92 1j41 h LYS 16 Ca 0.18 -0.10 0.04 0.00 -0.85 0.00 0.00 60.65 59.92 1j41 h LYS 16 Cb -0.00 -0.22 -0.04 0.00 -0.60 0.00 0.00 32.23 31.37 1j41 h LYS 16 CO -0.03 0.75 0.06 0.28 -3.45 0.00 0.00 179.45 177.06 1j41 h VAL 17 N 1.05 0.87 0.00 2.00 2.07 -0.89 -3.46 116.25 117.89 1j41 h VAL 17 Ca 0.27 -0.06 0.00 0.00 0.82 0.00 0.00 66.70 67.73 1j41 h VAL 17 Cb -0.02 0.68 0.00 0.00 -1.52 0.00 0.00 31.29 30.43 1j41 h VAL 17 CO -0.05 0.03 0.00 0.61 0.02 0.00 0.00 177.57 178.18 1j41 n GLY 18 N -1.21 3.09 0.00 2.17 0.00 -0.29 -1.56 105.19 107.39 1j41 n GLY 18 Ca -0.00 -0.11 0.06 0.00 0.00 0.00 0.00 46.02 45.97 1j41 n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1j41 n ALA 19 N 9.74 1.66 1.38 4.61 0.00 -1.26 -1.78 120.51 134.86 1j41 n ALA 19 Ca 0.00 -0.05 0.14 0.00 0.00 0.00 0.00 53.44 53.53 1j41 n ALA 19 Cb 0.00 -1.19 0.72 0.00 0.00 0.00 0.00 19.45 18.98 1j41 n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1j41 n HIS 20 N -1.35 0.00 -0.16 0.00 -0.00 -0.60 -4.30 115.22 108.80 1j41 n HIS 20 Ca 0.05 0.00 -0.03 0.00 -0.00 0.00 0.00 57.72 57.74 1j41 n HIS 20 Cb 0.11 -0.24 0.07 0.00 -0.00 0.00 0.00 29.99 29.92 1j41 n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1j41 h ALA 21 N 3.38 0.60 -0.33 -1.41 0.00 -1.49 -0.32 119.26 119.70 1j41 h ALA 21 Ca 0.00 0.07 0.01 0.00 0.00 0.00 0.00 54.91 54.99 1j41 h ALA 21 Cb 0.22 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 1j41 h ALA 21 CO 0.00 -0.24 0.21 0.78 0.00 0.00 0.00 179.25 180.00 1j41 h GLY 22 N 0.33 0.46 0.70 0.00 0.00 -1.84 0.84 103.07 103.55 1j41 h GLY 22 Ca 0.24 -0.16 0.05 0.00 0.00 0.00 0.00 47.33 47.46 1j41 h GLY 22 CO -0.27 0.16 0.27 -2.09 0.00 0.00 0.00 176.54 174.61 1j41 h GLU 23 N 0.43 0.51 -0.17 4.80 4.81 -1.69 -1.63 114.58 121.64 1j41 h GLU 23 Ca 0.12 -0.03 -0.10 0.00 -0.13 0.00 0.00 59.36 59.22 1j41 h GLU 23 Cb -0.04 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.22 1j41 h GLU 23 CO -0.04 0.33 -0.35 1.88 -0.73 0.00 0.00 179.01 180.10 1j41 h TYR 24 N 0.52 0.40 -0.58 0.92 0.05 -0.56 -0.81 116.97 116.92 1j41 h TYR 24 Ca 0.24 -0.10 -0.00 0.00 0.05 0.00 0.00 58.73 58.91 1j41 h TYR 24 Cb 0.16 -0.09 -0.03 0.00 1.01 0.00 0.00 36.73 37.77 1j41 h TYR 24 CO -0.10 0.66 0.34 0.78 -1.05 0.00 0.00 178.16 178.79 1j41 h GLY 25 N 1.12 0.85 1.02 3.88 0.00 -0.46 0.83 103.07 110.29 1j41 h GLY 25 Ca 0.03 -0.36 -0.07 0.00 0.00 0.00 0.00 47.33 46.94 1j41 h GLY 25 CO 0.06 0.35 0.07 0.00 0.00 0.00 0.00 176.54 177.02 1j41 h ALA 26 N 1.17 0.73 -0.72 3.60 0.00 -0.94 -1.58 119.26 121.52 1j41 h ALA 26 Ca 0.21 -0.26 -0.06 0.00 0.00 0.00 0.00 54.91 54.80 1j41 h ALA 26 Cb -0.01 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.55 1j41 h ALA 26 CO -0.04 0.49 0.23 1.49 0.00 0.00 0.00 179.25 181.42 1j41 h GLU 27 N 0.81 1.11 -0.72 0.00 4.81 -0.91 -0.61 114.58 119.07 1j41 h GLU 27 Ca 0.17 -0.24 -0.07 0.00 -0.13 0.00 0.00 59.36 59.09 1j41 h GLU 27 Cb 0.43 -0.16 -0.03 0.00 0.63 0.00 0.00 28.75 29.62 1j41 h GLU 27 CO 0.01 0.95 0.18 0.00 -0.73 0.00 0.00 179.01 179.42 1j41 h ALA 28 N 1.11 0.95 -0.46 2.92 0.00 -0.61 0.84 119.26 124.00 1j41 h ALA 28 Ca 0.23 -0.25 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 1j41 h ALA 28 Cb 0.30 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 1j41 h ALA 28 CO -0.01 0.67 0.20 -0.07 0.00 0.00 0.00 179.25 180.05 1j41 h LEU 29 N 1.09 0.62 -0.42 0.00 3.38 -0.89 -0.49 115.31 118.59 1j41 h LEU 29 Ca 0.23 -0.15 -0.01 0.00 0.09 0.00 0.00 57.88 58.04 1j41 h LEU 29 Cb 0.37 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 1j41 h LEU 29 CO 0.00 0.60 0.22 -0.08 0.09 0.00 0.00 178.44 179.27 1j41 h GLU 30 N 0.60 0.60 -0.94 1.13 4.81 -0.76 0.38 114.58 120.41 1j41 h GLU 30 Ca 0.16 -0.08 0.05 0.00 -0.13 0.00 0.00 59.36 59.36 1j41 h GLU 30 Cb 0.16 -0.11 -0.06 0.00 0.63 0.00 0.00 28.75 29.36 1j41 h GLU 30 CO -0.02 0.50 0.61 0.00 -0.73 0.00 0.00 179.01 179.37 1j41 h ARG 31 N 0.55 1.10 -0.25 1.92 3.08 -0.72 -1.79 114.38 118.27 1j41 h ARG 31 Ca 0.15 -0.07 -0.06 0.00 0.07 0.00 0.00 59.98 60.07 1j41 h ARG 31 Cb 0.08 -0.25 -0.01 0.00 0.08 0.00 0.00 29.97 29.87 1j41 h ARG 31 CO -0.02 0.73 -0.09 1.98 -1.07 0.00 0.00 179.97 181.50 1j41 h MET 32 N 1.13 0.51 -0.73 0.04 4.05 -0.49 0.48 114.93 119.91 1j41 h MET 32 Ca 0.39 -0.21 -0.03 0.00 -0.28 0.00 0.00 59.70 59.58 1j41 h MET 32 Cb 0.10 -0.02 -0.03 0.00 -0.80 0.00 0.00 31.60 30.84 1j41 h MET 32 CO -0.15 0.75 0.36 0.74 0.23 0.00 0.00 176.91 178.83 1j41 h PHE 33 N 0.25 1.04 -0.01 1.39 0.04 -0.68 0.22 116.94 119.18 1j41 h PHE 33 Ca 0.06 -0.04 -0.14 0.00 2.80 0.00 0.00 57.97 60.65 1j41 h PHE 33 Cb 0.57 -0.33 0.01 0.00 2.20 0.00 0.00 35.95 38.41 1j41 h PHE 33 CO 0.06 0.75 -0.54 -0.07 -0.60 0.00 0.00 178.31 177.91 1j41 h LEU 34 N 1.04 0.48 -0.17 1.54 3.38 -1.23 -3.22 115.31 117.13 1j41 h LEU 34 Ca 0.25 -0.76 -0.22 0.00 0.09 0.00 0.00 57.88 57.24 1j41 h LEU 34 Cb 0.10 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 40.70 1j41 h LEU 34 CO -0.03 1.18 -0.96 0.28 0.09 0.00 0.00 178.44 179.00 1j41 h SER 35 N -0.16 0.43 -2.36 -0.43 0.02 -0.79 -3.38 113.55 106.88 1j41 h SER 35 Ca -0.07 -0.36 -0.59 0.00 -0.84 0.00 0.00 61.79 59.94 1j41 h SER 35 Cb 1.26 -0.13 -0.40 0.00 0.14 0.00 0.00 62.40 63.26 1j41 h SER 35 CO 0.11 1.17 -0.83 0.49 -1.14 0.00 0.00 176.83 176.62 1j41 n PHE 36 N -3.69 1.28 0.24 3.45 3.72 0.75 -4.99 117.46 118.22 1j41 n PHE 36 Ca -0.06 -3.81 0.17 0.00 -0.05 0.00 0.00 57.45 53.71 1j41 n PHE 36 Cb 0.85 -0.31 0.88 0.00 -0.94 0.00 0.00 39.48 39.96 1j41 n PHE 36 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 1j41 h PRO 37 N 4.72 0.00 -0.09 -1.08 0.11 -1.72 0.01 132.00 133.94 1j41 h PRO 37 Ca 0.17 0.00 0.03 0.00 0.11 0.00 0.00 66.00 66.30 1j41 h PRO 37 Cb 0.80 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.91 1j41 h PRO 37 CO 0.59 0.00 0.12 1.79 -0.21 0.00 0.00 178.00 180.29 1j41 h THR 38 N 0.00 0.39 0.00 -1.15 1.35 -1.91 -0.95 112.91 110.64 1j41 h THR 38 Ca 0.06 0.00 -0.02 0.00 -0.55 0.00 0.00 66.41 65.90 1j41 h THR 38 Cb 0.39 0.90 -0.00 0.00 -1.73 0.00 0.00 68.15 67.71 1j41 h THR 38 CO -0.00 0.00 -0.08 0.71 -0.25 0.00 0.00 175.52 175.90 1j41 h THR 39 N 0.00 0.31 0.00 6.82 1.35 -1.30 -2.00 112.91 118.09 1j41 h THR 39 Ca 0.04 -0.52 0.00 0.00 -0.55 0.00 0.00 66.41 65.38 1j41 h THR 39 Cb 0.28 1.39 0.00 0.00 -1.73 0.00 0.00 68.15 68.10 1j41 h THR 39 CO -0.00 0.08 0.00 0.11 -0.25 0.00 0.00 175.52 175.46 1j41 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.35 -2.65 116.57 118.86 1j41 h LYS 40 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1j41 h LYS 40 Cb 0.39 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.70 1j41 h LYS 40 CO 0.01 0.00 0.00 1.79 -0.57 0.00 0.00 179.45 180.68 1j41 h THR 41 N 0.00 0.00 -0.01 -0.16 1.35 -1.52 -0.60 112.91 111.97 1j41 h THR 41 Ca 0.00 -0.10 0.00 0.00 -0.55 0.00 0.00 66.41 65.76 1j41 h THR 41 Cb 0.25 0.80 0.00 0.00 -1.73 0.00 0.00 68.15 67.47 1j41 h THR 41 CO 0.00 0.00 -0.20 -1.22 -0.25 0.00 0.00 175.52 173.85 1j41 n TYR 42 N -2.52 0.00 -2.35 4.73 4.01 -1.00 -4.36 117.16 115.68 1j41 n TYR 42 Ca -0.01 0.00 -0.11 0.00 -0.16 0.00 0.00 57.90 57.62 1j41 n TYR 42 Cb 0.11 -0.11 0.04 0.00 -0.31 0.00 0.00 39.34 39.07 1j41 n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1j41 n PHE 43 N -0.56 1.88 0.29 -0.72 3.01 -0.23 -4.82 117.46 116.30 1j41 n PHE 43 Ca 0.13 -2.07 0.17 0.00 1.01 0.00 0.00 57.45 56.69 1j41 n PHE 43 Cb 0.34 -0.28 0.71 0.00 -0.01 0.00 0.00 39.48 40.23 1j41 n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1j41 h PRO 44 N 2.24 0.00 -0.00 -1.08 0.13 -1.76 -1.54 132.00 129.99 1j41 h PRO 44 Ca 0.12 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.25 1j41 h PRO 44 Cb 1.42 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.55 1j41 h PRO 44 CO 0.46 0.00 -0.18 -2.39 -0.23 0.00 0.00 178.00 175.65 1j41 n HIS 45 N -3.04 0.00 -3.04 1.56 1.44 -1.26 -4.89 115.22 105.99 1j41 n HIS 45 Ca 0.00 0.00 -0.31 0.00 -2.01 0.00 0.00 57.72 55.40 1j41 n HIS 45 Cb 0.29 -0.36 -0.04 0.00 0.12 0.00 0.00 29.99 30.00 1j41 n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1j41 s PHE 46 N -2.89 3.43 -0.26 -1.40 0.40 -0.58 -5.04 117.98 111.64 1j41 s PHE 46 Ca 0.16 1.07 -0.29 0.00 -0.60 0.00 0.00 56.93 57.27 1j41 s PHE 46 Cb 0.19 -2.44 0.00 0.00 0.51 0.00 0.00 43.02 41.28 1j41 s PHE 46 CO 0.57 0.02 1.22 0.34 0.70 0.00 0.00 175.22 178.08 1j41 s ASP 47 N -2.75 6.84 -0.12 1.36 2.15 -1.26 -4.91 116.67 117.98 1j41 s ASP 47 Ca 0.52 1.34 0.15 0.00 0.43 0.00 0.00 52.55 54.99 1j41 s ASP 47 Cb -0.10 -2.54 0.54 0.00 -0.30 0.00 0.00 42.92 40.51 1j41 s ASP 47 CO 0.25 -0.91 1.45 0.18 -0.17 0.00 0.00 175.17 175.97 1j41 n LEU 48 N 7.06 3.98 -4.65 -1.34 4.77 -1.26 -4.35 117.00 121.21 1j41 n LEU 48 Ca 0.14 -2.60 -0.31 0.00 -0.03 0.00 0.00 56.01 53.21 1j41 n LEU 48 Cb 0.46 -0.48 0.18 0.00 -2.33 0.00 0.00 43.42 41.25 1j41 n LEU 48 CO 0.59 0.72 0.66 -0.94 -1.33 0.00 0.00 177.39 177.09 1j41 s SER 49 N -1.34 2.64 0.12 -1.43 1.04 -1.26 -4.85 113.70 108.61 1j41 s SER 49 Ca 0.40 2.14 -0.33 0.00 0.48 0.00 0.00 55.95 58.64 1j41 s SER 49 Cb 0.28 -2.55 -0.12 0.00 0.10 0.00 0.00 66.02 63.74 1j41 s SER 49 CO 0.15 -3.27 1.74 1.57 0.98 0.00 0.00 173.24 174.41 1j41 n HIS 50 N -4.34 2.50 -1.17 5.02 -0.00 -1.26 -1.02 115.22 114.94 1j41 n HIS 50 Ca 0.11 0.03 -0.06 0.00 0.46 0.00 0.00 57.72 58.27 1j41 n HIS 50 Cb 0.52 -2.65 -0.03 0.00 -0.12 0.00 0.00 29.99 27.71 1j41 n HIS 50 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1j41 n GLY 51 N 3.95 0.83 3.67 1.57 0.00 -1.26 -4.91 105.19 109.04 1j41 n GLY 51 Ca 0.18 -0.61 -0.59 0.00 0.00 0.00 0.00 46.02 45.00 1j41 n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1j41 n SER 52 N 0.65 1.64 0.08 1.61 2.88 -0.19 -4.85 113.62 115.44 1j41 n SER 52 Ca -0.06 1.12 0.05 0.00 -1.33 0.00 0.00 58.87 58.66 1j41 n SER 52 Cb 0.23 -1.05 0.50 0.00 -0.75 0.00 0.00 64.21 63.13 1j41 n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1j41 h ALA 53 N 5.60 1.81 -0.33 -1.46 0.00 -1.89 -0.84 119.26 122.15 1j41 h ALA 53 Ca -0.47 -0.02 -0.09 0.00 0.00 0.00 0.00 54.91 54.34 1j41 h ALA 53 Cb 1.35 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 19.02 1j41 h ALA 53 CO 0.89 0.17 -0.14 0.37 0.00 0.00 0.00 179.25 180.55 1j41 h GLN 54 N 0.37 0.68 -0.64 0.00 4.15 -1.88 0.11 115.11 117.89 1j41 h GLN 54 Ca 0.10 -0.29 -0.02 0.00 0.77 0.00 0.00 58.65 59.21 1j41 h GLN 54 Cb -0.03 -0.02 -0.03 0.00 0.21 0.00 0.00 27.48 27.61 1j41 h GLN 54 CO -0.02 0.88 0.31 0.28 -1.93 0.00 0.00 178.83 178.35 1j41 h VAL 55 N 0.45 1.22 -0.58 2.39 2.07 -1.68 -1.36 116.25 118.76 1j41 h VAL 55 Ca 0.08 -0.61 0.00 0.00 0.82 0.00 0.00 66.70 66.99 1j41 h VAL 55 Cb 0.66 0.44 -0.03 0.00 -1.52 0.00 0.00 31.29 30.84 1j41 h VAL 55 CO 0.04 0.25 0.37 0.11 0.02 0.00 0.00 177.57 178.36 1j41 h LYS 56 N 0.88 0.78 -0.81 1.57 1.57 -0.87 0.60 116.57 120.30 1j41 h LYS 56 Ca 0.22 -0.06 0.01 0.00 -1.87 0.00 0.00 60.65 58.95 1j41 h LYS 56 Cb 0.11 -0.17 -0.04 0.00 0.08 0.00 0.00 32.23 32.21 1j41 h LYS 56 CO -0.03 0.54 0.54 0.78 -0.57 0.00 0.00 179.45 180.71 1j41 h GLY 57 N 0.79 1.15 1.02 3.86 0.00 -0.63 -1.52 103.07 107.74 1j41 h GLY 57 Ca 0.21 -0.42 -0.05 0.00 0.00 0.00 0.00 47.33 47.07 1j41 h GLY 57 CO -0.04 0.41 0.18 0.84 0.00 0.00 0.00 176.54 177.93 1j41 h HIS 58 N 1.09 1.03 -0.95 5.60 -0.00 -0.75 -2.30 115.15 118.87 1j41 h HIS 58 Ca 0.30 -0.11 0.10 0.00 -0.00 0.00 0.00 60.37 60.67 1j41 h HIS 58 Cb -0.11 -0.30 -0.07 0.00 -0.00 0.00 0.00 27.41 26.94 1j41 h HIS 58 CO -0.02 0.85 0.61 0.78 -0.00 0.00 0.00 177.93 180.15 1j41 h GLY 59 N 0.91 1.44 0.97 5.26 0.00 -0.37 -0.41 103.07 110.87 1j41 h GLY 59 Ca 0.20 -0.40 -0.07 0.00 0.00 0.00 0.00 47.33 47.06 1j41 h GLY 59 CO -0.00 0.20 -0.01 1.70 0.00 0.00 0.00 176.54 178.42 1j41 h LYS 60 N 0.95 0.76 -0.41 4.80 3.64 -0.97 -0.74 116.57 124.60 1j41 h LYS 60 Ca 0.45 -0.25 -0.01 0.00 -1.27 0.00 0.00 60.65 59.57 1j41 h LYS 60 Cb 0.42 -0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 32.16 1j41 h LYS 60 CO -0.21 0.84 0.23 0.87 -2.27 0.00 0.00 179.45 178.91 1j41 h LYS 61 N 0.60 0.57 -0.17 1.90 1.57 -0.77 0.42 116.57 120.70 1j41 h LYS 61 Ca 0.12 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.83 1j41 h LYS 61 Cb 0.51 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.70 1j41 h LYS 61 CO 0.02 0.46 0.11 0.28 -0.57 0.00 0.00 179.45 179.75 1j41 h VAL 62 N 0.53 1.06 -0.70 0.50 2.07 -1.04 -1.98 116.25 116.70 1j41 h VAL 62 Ca 0.15 -0.15 -0.01 0.00 0.82 0.00 0.00 66.70 67.51 1j41 h VAL 62 Cb 0.05 0.86 -0.03 0.00 -1.52 0.00 0.00 31.29 30.65 1j41 h VAL 62 CO -0.02 0.06 0.40 0.00 0.02 0.00 0.00 177.57 178.03 1j41 h ALA 63 N 1.03 0.90 -0.42 1.67 0.00 -0.94 -1.65 119.26 119.86 1j41 h ALA 63 Ca 0.06 -0.10 -0.08 0.00 0.00 0.00 0.00 54.91 54.79 1j41 h ALA 63 Cb 0.01 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.50 1j41 h ALA 63 CO -0.01 0.39 -0.08 -0.44 0.00 0.00 0.00 179.25 179.12 1j41 h ASP 64 N 0.96 0.71 -0.76 0.00 3.32 -0.75 0.12 116.42 120.02 1j41 h ASP 64 Ca 0.25 -0.19 -0.05 0.00 0.02 0.00 0.00 57.03 57.05 1j41 h ASP 64 Cb 0.01 -0.19 -0.03 0.00 0.22 0.00 0.00 39.33 39.34 1j41 h ASP 64 CO -0.04 0.82 0.26 0.00 -1.72 0.00 0.00 179.24 178.56 1j41 h ALA 65 N 1.25 0.99 -0.48 3.45 0.00 -1.00 -0.98 119.26 122.48 1j41 h ALA 65 Ca 0.12 -0.22 -0.06 0.00 0.00 0.00 0.00 54.91 54.75 1j41 h ALA 65 Cb 0.52 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1j41 h ALA 65 CO 0.03 0.65 0.05 -0.07 0.00 0.00 0.00 179.25 179.91 1j41 h LEU 66 N 1.11 0.79 -0.75 0.00 3.38 -0.58 -0.26 115.31 119.00 1j41 h LEU 66 Ca 0.25 -0.28 0.05 0.00 0.09 0.00 0.00 57.88 57.99 1j41 h LEU 66 Cb 0.28 -0.21 -0.05 0.00 0.09 0.00 0.00 40.66 40.76 1j41 h LEU 66 CO -0.01 0.87 0.45 0.74 0.09 0.00 0.00 178.44 180.57 1j41 h THR 67 N 0.68 1.02 -0.61 0.22 2.02 -0.55 -0.13 112.91 115.56 1j41 h THR 67 Ca 0.14 -0.28 -0.05 0.00 0.77 0.00 0.00 66.41 66.99 1j41 h THR 67 Cb 0.43 0.12 -0.03 0.00 -1.74 0.00 0.00 68.15 66.94 1j41 h THR 67 CO 0.01 0.15 0.20 -1.13 0.37 0.00 0.00 175.52 175.13 1j41 h ASN 68 N 0.83 0.88 -0.82 4.18 -1.24 -0.91 -1.45 115.58 117.05 1j41 h ASN 68 Ca 0.32 -0.20 -0.03 0.00 0.71 0.00 0.00 56.30 57.10 1j41 h ASN 68 Cb 0.14 -0.23 -0.04 0.00 0.73 0.00 0.00 38.32 38.93 1j41 h ASN 68 CO -0.16 0.85 0.39 0.00 -1.29 0.00 0.00 177.43 177.22 1j41 h ALA 69 N 1.07 1.06 -0.41 1.57 0.00 -0.39 -1.39 119.26 120.78 1j41 h ALA 69 Ca 0.20 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1j41 h ALA 69 Cb 0.27 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 1j41 h ALA 69 CO -0.01 0.63 0.20 0.28 0.00 0.00 0.00 179.25 180.35 1j41 h VAL 70 N 1.17 1.18 0.00 0.00 2.07 -0.82 -0.86 116.25 118.99 1j41 h VAL 70 Ca 0.28 -0.50 -0.01 0.00 0.82 0.00 0.00 66.70 67.29 1j41 h VAL 70 Cb 0.12 0.75 -0.00 0.00 -1.52 0.00 0.00 31.29 30.64 1j41 h VAL 70 CO -0.04 0.19 -0.04 0.00 0.02 0.00 0.00 177.57 177.71 1j41 h ALA 71 N 1.04 1.53 -0.37 1.67 0.00 -0.78 -2.62 119.26 119.74 1j41 h ALA 71 Ca 0.14 -0.03 -0.27 0.00 0.00 0.00 0.00 54.91 54.74 1j41 h ALA 71 Cb 0.12 -0.01 -0.22 0.00 0.00 0.00 0.00 17.79 17.68 1j41 h ALA 71 CO -0.02 0.05 -0.68 0.72 0.00 0.00 0.00 179.25 179.32 1j41 n HIS 72 N -3.90 1.35 0.30 0.00 8.25 -0.57 -4.84 115.22 115.82 1j41 n HIS 72 Ca -0.03 -1.84 0.17 0.00 -0.26 0.00 0.00 57.72 55.76 1j41 n HIS 72 Cb 0.13 -0.29 0.98 0.00 1.12 0.00 0.00 29.99 31.93 1j41 n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1j41 h VAL 73 N 1.79 0.41 0.00 1.59 3.04 -0.77 -0.10 116.25 122.20 1j41 h VAL 73 Ca 0.17 0.00 -0.00 0.00 -1.01 0.00 0.00 66.70 65.86 1j41 h VAL 73 Cb 1.28 0.99 -0.00 0.00 -2.01 0.00 0.00 31.29 31.56 1j41 h VAL 73 CO 0.37 0.00 -0.00 0.44 -1.01 0.00 0.00 177.57 177.37 1j41 h ASP 74 N 0.00 0.00 -1.43 3.17 3.32 -1.87 -3.38 116.42 116.22 1j41 h ASP 74 Ca 0.00 0.00 -0.45 0.00 0.02 0.00 0.00 57.03 56.60 1j41 h ASP 74 Cb 0.02 0.00 -0.32 0.00 0.22 0.00 0.00 39.33 39.25 1j41 h ASP 74 CO -0.00 0.00 -0.95 -0.67 -1.72 0.00 0.00 179.24 175.91 1j41 n ASP 75 N -3.10 -0.53 -0.10 6.45 2.03 -0.07 -4.99 116.55 116.25 1j41 n ASP 75 Ca 0.03 -2.96 -0.09 0.00 0.52 0.00 0.00 54.79 52.29 1j41 n ASP 75 Cb 0.46 0.07 0.06 0.00 -0.72 0.00 0.00 41.12 40.99 1j41 n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1j41 h MET 76 N 3.72 0.82 -0.75 -0.67 2.86 -1.70 -2.54 114.93 116.67 1j41 h MET 76 Ca 0.02 -0.36 0.15 0.00 -2.06 0.00 0.00 59.70 57.45 1j41 h MET 76 Cb 0.95 -0.02 -0.10 0.00 0.06 0.00 0.00 31.60 32.48 1j41 h MET 76 CO 0.42 0.99 0.27 -1.35 1.06 0.00 0.00 176.91 178.30 1j41 h PRO 77 N 0.70 0.37 -0.11 -0.22 0.11 -1.94 0.03 132.00 130.94 1j41 h PRO 77 Ca 0.08 -0.02 -0.15 0.00 0.11 0.00 0.00 66.00 66.02 1j41 h PRO 77 Cb 0.81 -0.08 0.01 0.00 0.11 0.00 0.00 31.00 31.84 1j41 h PRO 77 CO 0.07 0.25 -0.53 -0.91 -0.21 0.00 0.00 178.00 176.66 1j41 h ASN 78 N 0.39 0.66 -0.38 -2.05 2.35 -1.94 -2.72 115.58 111.89 1j41 h ASN 78 Ca 0.42 -0.64 -0.02 0.00 -0.55 0.00 0.00 56.30 55.52 1j41 h ASN 78 Cb 0.67 -0.20 -0.02 0.00 0.05 0.00 0.00 38.32 38.83 1j41 h ASN 78 CO -0.44 1.19 0.19 0.00 -1.65 0.00 0.00 177.43 176.72 1j41 h ALA 79 N 0.49 1.54 -0.66 -0.83 0.00 -1.04 -2.68 119.26 116.09 1j41 h ALA 79 Ca -0.03 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.78 1j41 h ALA 79 Cb 1.17 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.79 1j41 h ALA 79 CO 0.11 0.36 0.00 1.28 0.00 0.00 0.00 179.25 181.00 1j41 n LEU 80 N -4.39 4.23 -0.18 0.00 4.77 -0.04 -4.68 117.00 116.72 1j41 n LEU 80 Ca 0.03 -2.22 -0.07 0.00 -0.03 0.00 0.00 56.01 53.72 1j41 n LEU 80 Cb 0.13 -0.51 0.02 0.00 -2.33 0.00 0.00 43.42 40.73 1j41 n LEU 80 CO 0.37 0.89 1.06 -1.28 -1.33 0.00 0.00 177.39 177.09 1j41 h SER 81 N 3.97 0.61 -0.69 -1.43 0.87 -1.14 0.26 113.55 116.02 1j41 h SER 81 Ca 0.00 -0.05 -0.07 0.00 -1.23 0.00 0.00 61.79 60.44 1j41 h SER 81 Cb 1.18 -0.15 -0.03 0.00 -0.44 0.00 0.00 62.40 62.96 1j41 h SER 81 CO 0.10 0.49 0.15 0.00 -0.53 0.00 0.00 176.83 177.04 1j41 h ALA 82 N 1.15 0.91 -0.42 6.23 0.00 -1.83 -1.65 119.26 123.65 1j41 h ALA 82 Ca 0.18 -0.25 -0.14 0.00 0.00 0.00 0.00 54.91 54.70 1j41 h ALA 82 Cb -0.02 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.50 1j41 h ALA 82 CO -0.03 0.64 -0.30 1.25 0.00 0.00 0.00 179.25 180.80 1j41 h LEU 83 N 1.04 0.97 -1.13 0.00 5.85 -1.68 -2.29 115.31 118.07 1j41 h LEU 83 Ca 0.21 -0.40 -0.07 0.00 0.84 0.00 0.00 57.88 58.46 1j41 h LEU 83 Cb 0.39 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 41.14 1j41 h LEU 83 CO 0.01 1.18 -0.14 -1.28 -0.34 0.00 0.00 178.44 177.87 1j41 h SER 84 N 0.78 0.43 -0.47 1.25 0.87 -0.34 -1.13 113.55 114.94 1j41 h SER 84 Ca 0.08 -0.11 0.00 0.00 -1.23 0.00 0.00 61.79 60.54 1j41 h SER 84 Cb 0.88 -0.11 -0.02 0.00 -0.44 0.00 0.00 62.40 62.70 1j41 h SER 84 CO 0.08 0.60 0.31 0.44 -0.53 0.00 0.00 176.83 177.72 1j41 h ASP 85 N 0.41 0.55 -0.52 6.23 3.32 -1.10 -1.15 116.42 124.16 1j41 h ASP 85 Ca 0.08 -0.03 -0.07 0.00 0.02 0.00 0.00 57.03 57.03 1j41 h ASP 85 Cb 0.49 -0.14 -0.02 0.00 0.22 0.00 0.00 39.33 39.88 1j41 h ASP 85 CO 0.03 0.41 0.05 0.25 -1.72 0.00 0.00 179.24 178.26 1j41 h LEU 86 N 0.64 0.86 -0.28 1.55 5.85 -0.81 -1.05 115.31 122.07 1j41 h LEU 86 Ca 0.17 -0.28 -0.00 0.00 0.84 0.00 0.00 57.88 58.61 1j41 h LEU 86 Cb -0.06 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 40.73 1j41 h LEU 86 CO -0.04 0.93 0.15 0.45 -0.34 0.00 0.00 178.44 179.60 1j41 h HIS 87 N 0.77 0.38 -0.43 1.25 3.86 -1.14 -0.30 115.15 119.54 1j41 h HIS 87 Ca 0.15 -0.01 -0.09 0.00 -1.16 0.00 0.00 60.37 59.26 1j41 h HIS 87 Cb 0.46 -0.12 -0.02 0.00 1.06 0.00 0.00 27.41 28.79 1j41 h HIS 87 CO 0.03 0.31 -0.10 0.00 0.86 0.00 0.00 177.93 179.03 1j41 h ALA 88 N 1.03 1.01 0.00 2.45 0.00 -0.97 0.88 119.26 123.66 1j41 h ALA 88 Ca 0.10 -0.31 -0.13 0.00 0.00 0.00 0.00 54.91 54.57 1j41 h ALA 88 Cb 0.06 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 1j41 h ALA 88 CO -0.02 0.60 -1.97 0.72 0.00 0.00 0.00 179.25 178.58 1j41 n HIS 89 N -4.17 0.00 0.02 0.00 8.25 -0.42 -4.67 115.22 114.23 1j41 n HIS 89 Ca 0.01 0.00 -0.00 0.00 -0.26 0.00 0.00 57.72 57.47 1j41 n HIS 89 Cb 0.36 -0.59 -0.00 0.00 1.12 0.00 0.00 29.99 30.88 1j41 n HIS 89 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 1j41 n LYS 90 N -2.34 0.02 0.08 -0.41 4.81 -0.22 -4.91 118.16 115.19 1j41 n LYS 90 Ca -0.13 0.01 -0.13 0.00 -0.87 0.00 0.00 58.31 57.18 1j41 n LYS 90 Cb 0.71 -0.30 -0.08 0.00 0.02 0.00 0.00 35.03 35.38 1j41 n LYS 90 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1j41 h LEU 91 N -0.03 -0.13 0.27 3.14 3.38 -1.33 -3.47 115.31 117.15 1j41 h LEU 91 Ca 0.00 -0.13 -0.38 0.00 0.09 0.00 0.00 57.88 57.46 1j41 h LEU 91 Cb 0.03 0.03 0.08 0.00 0.09 0.00 0.00 40.66 40.90 1j41 h LEU 91 CO 0.00 0.06 -0.59 0.54 0.09 0.00 0.00 178.44 178.53 1j41 n ARG 92 N -5.08 -5.63 -2.11 1.13 1.74 0.30 -4.93 116.66 102.08 1j41 n ARG 92 Ca -0.08 0.83 -0.42 0.00 -0.77 0.00 0.00 57.85 57.41 1j41 n ARG 92 Cb 0.15 -5.62 -0.03 0.00 -1.02 0.00 0.00 32.46 25.94 1j41 n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1j41 s VAL 93 N -3.20 3.08 0.30 1.55 1.01 -1.26 -4.95 120.40 116.94 1j41 s VAL 93 Ca 0.38 0.80 -0.30 0.00 0.00 0.00 0.00 61.98 62.86 1j41 s VAL 93 Cb -0.17 -3.51 -0.12 0.00 0.00 0.00 0.00 36.38 32.58 1j41 s VAL 93 CO 0.47 0.08 1.47 -0.67 0.00 0.00 0.00 175.10 176.44 1j41 n ASP 94 N 3.64 3.34 -0.04 3.32 -0.08 -1.26 -4.84 116.55 120.62 1j41 n ASP 94 Ca 0.11 1.17 0.24 0.00 -1.51 0.00 0.00 54.79 54.80 1j41 n ASP 94 Cb 0.41 -1.53 0.71 0.00 2.34 0.00 0.00 41.12 43.05 1j41 n ASP 94 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1j41 h PRO 95 N 3.91 0.00 0.00 -0.67 0.11 -2.00 -1.71 132.00 131.64 1j41 h PRO 95 Ca -0.47 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.64 1j41 h PRO 95 Cb 1.25 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.36 1j41 h PRO 95 CO 0.73 0.00 -0.03 -0.39 -0.21 0.00 0.00 178.00 178.10 1j41 h VAL 96 N 0.00 0.77 0.00 3.15 -1.51 -2.03 -2.33 116.25 114.30 1j41 h VAL 96 Ca 0.31 -0.10 -0.04 0.00 -1.23 0.00 0.00 66.70 65.64 1j41 h VAL 96 Cb 1.50 1.06 -0.01 0.00 -2.13 0.00 0.00 31.29 31.71 1j41 h VAL 96 CO -0.00 0.03 -0.20 0.78 -1.23 0.00 0.00 177.57 176.94 1j41 h ASN 97 N 0.00 0.00 -0.33 4.19 4.21 -1.66 -2.67 115.58 119.31 1j41 h ASN 97 Ca -0.00 0.00 -0.04 0.00 1.21 0.00 0.00 56.30 57.47 1j41 h ASN 97 Cb 0.06 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.24 1j41 h ASN 97 CO 0.00 0.20 0.08 -0.26 -1.29 0.00 0.00 177.43 176.16 1j41 h PHE 98 N 0.00 0.64 -0.20 1.19 -1.00 -1.59 -1.33 116.94 114.66 1j41 h PHE 98 Ca -0.00 -0.05 -0.12 0.00 2.81 0.00 0.00 57.97 60.60 1j41 h PHE 98 Cb 0.85 -0.19 -0.01 0.00 3.61 0.00 0.00 35.95 40.21 1j41 h PHE 98 CO 0.00 0.57 -0.39 0.87 -1.61 0.00 0.00 178.31 177.74 1j41 h LYS 99 N 0.61 0.45 -0.15 1.51 1.57 -1.61 -0.15 116.57 118.81 1j41 h LYS 99 Ca 0.14 -0.22 -0.02 0.00 -1.87 0.00 0.00 60.65 58.67 1j41 h LYS 99 Cb 0.27 -0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.57 1j41 h LYS 99 CO 0.00 0.78 0.01 -0.07 -0.57 0.00 0.00 179.45 179.59 1j41 h LEU 100 N 0.38 0.25 -0.61 2.94 3.38 -1.41 -1.03 115.31 119.21 1j41 h LEU 100 Ca 0.04 -0.30 -0.05 0.00 0.09 0.00 0.00 57.88 57.66 1j41 h LEU 100 Cb 0.86 -0.07 -0.03 0.00 0.09 0.00 0.00 40.66 41.52 1j41 h LEU 100 CO 0.07 0.49 0.18 0.25 0.09 0.00 0.00 178.44 179.52 1j41 h LEU 101 N 0.01 0.89 -0.47 1.67 5.85 -1.17 -1.53 115.31 120.55 1j41 h LEU 101 Ca 0.04 -0.21 0.03 0.00 0.84 0.00 0.00 57.88 58.58 1j41 h LEU 101 Cb 0.35 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 41.12 1j41 h LEU 101 CO 0.01 0.86 0.26 0.28 -0.34 0.00 0.00 178.44 179.51 1j41 h SER 102 N 0.87 0.41 -0.51 1.25 0.02 -0.94 0.11 113.55 114.76 1j41 h SER 102 Ca 0.19 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.16 1j41 h SER 102 Cb 0.30 -0.07 -0.03 0.00 0.14 0.00 0.00 62.40 62.74 1j41 h SER 102 CO -0.01 0.29 0.34 -0.74 -1.14 0.00 0.00 176.83 175.57 1j41 h HIS 103 N 0.52 0.65 -0.23 3.45 -0.00 -1.03 -0.86 115.15 117.65 1j41 h HIS 103 Ca 0.20 0.01 -0.05 0.00 -0.00 0.00 0.00 60.37 60.53 1j41 h HIS 103 Cb 0.06 -0.22 -0.01 0.00 -0.00 0.00 0.00 27.41 27.24 1j41 h HIS 103 CO -0.08 0.42 -0.08 0.00 -0.00 0.00 0.00 177.93 178.19 1j41 h LEU 105 N 0.35 0.58 -0.57 0.00 3.38 -0.39 -1.23 115.31 117.43 1j41 h LEU 105 Ca 0.07 -0.17 0.01 0.00 0.09 0.00 0.00 57.88 57.89 1j41 h LEU 105 Cb 0.36 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.92 1j41 h LEU 105 CO 0.02 0.60 0.37 -0.07 0.09 0.00 0.00 178.44 179.44 1j41 h LEU 106 N 0.53 0.62 -0.58 1.67 3.38 -0.67 0.11 115.31 120.38 1j41 h LEU 106 Ca 0.14 -0.01 0.02 0.00 0.09 0.00 0.00 57.88 58.12 1j41 h LEU 106 Cb 0.20 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 40.77 1j41 h LEU 106 CO -0.01 0.44 0.36 0.58 0.09 0.00 0.00 178.44 179.90 1j41 h VAL 107 N 0.74 1.08 -0.47 1.22 2.07 -1.00 0.24 116.25 120.13 1j41 h VAL 107 Ca 0.22 -0.24 -0.03 0.00 0.82 0.00 0.00 66.70 67.47 1j41 h VAL 107 Cb -0.04 0.31 -0.02 0.00 -1.52 0.00 0.00 31.29 30.02 1j41 h VAL 107 CO -0.07 0.13 0.17 0.74 0.02 0.00 0.00 177.57 178.57 1j41 h THR 108 N 0.71 1.21 -0.23 2.57 2.02 -0.83 -0.60 112.91 117.76 1j41 h THR 108 Ca 0.23 -0.68 -0.01 0.00 0.77 0.00 0.00 66.41 66.72 1j41 h THR 108 Cb -0.00 0.78 -0.01 0.00 -1.74 0.00 0.00 68.15 67.18 1j41 h THR 108 CO -0.09 0.25 0.10 -0.07 0.37 0.00 0.00 175.52 176.08 1j41 h LEU 109 N 0.62 0.32 -0.76 2.58 3.38 -0.56 -2.39 115.31 118.49 1j41 h LEU 109 Ca 0.15 -0.15 0.10 0.00 0.09 0.00 0.00 57.88 58.08 1j41 h LEU 109 Cb 0.22 -0.08 -0.08 0.00 0.09 0.00 0.00 40.66 40.81 1j41 h LEU 109 CO -0.01 0.37 0.40 0.00 0.09 0.00 0.00 178.44 179.29 1j41 h ALA 110 N 0.95 1.08 0.00 1.53 0.00 -0.26 0.24 119.26 122.80 1j41 h ALA 110 Ca 0.08 0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1j41 h ALA 110 Cb 0.15 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.88 1j41 h ALA 110 CO -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 179.25 179.16 1j41 h ALA 111 N 1.46 1.04 0.00 0.00 0.00 -0.84 -3.21 119.26 117.71 1j41 h ALA 111 Ca 0.38 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.24 1j41 h ALA 111 Cb 0.42 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.21 1j41 h ALA 111 CO -0.28 0.07 -0.86 0.72 0.00 0.00 0.00 179.25 178.89 1j41 n HIS 112 N -3.21 0.00 -3.08 0.00 -0.00 -0.60 -4.79 115.22 103.54 1j41 n HIS 112 Ca -0.00 0.00 -0.27 0.00 -0.00 0.00 0.00 57.72 57.45 1j41 n HIS 112 Cb 0.28 -0.09 -0.05 0.00 -0.00 0.00 0.00 29.99 30.13 1j41 n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1j41 n LEU 113 N -1.48 4.11 -0.22 2.41 4.77 0.73 -4.93 117.00 122.38 1j41 n LEU 113 Ca 0.00 -5.59 0.00 0.00 -0.03 0.00 0.00 56.01 50.40 1j41 n LEU 113 Cb 0.19 -0.52 0.12 0.00 -2.33 0.00 0.00 43.42 40.88 1j41 n LEU 113 CO 0.20 2.27 1.03 1.55 -1.33 0.00 0.00 177.39 181.11 1j41 h PRO 114 N 3.31 0.49 -0.03 3.23 0.13 -1.84 -1.28 132.00 136.01 1j41 h PRO 114 Ca 0.15 -0.03 -0.24 0.00 -0.87 0.00 0.00 66.00 65.00 1j41 h PRO 114 Cb 0.57 -0.11 0.01 0.00 0.13 0.00 0.00 31.00 31.60 1j41 h PRO 114 CO 0.81 0.33 -0.95 0.00 -0.23 0.00 0.00 178.00 177.96 1j41 h ALA 115 N 1.41 0.25 0.00 -0.56 0.00 -1.94 -3.36 119.26 115.07 1j41 h ALA 115 Ca 0.32 -0.68 -0.12 0.00 0.00 0.00 0.00 54.91 54.43 1j41 h ALA 115 Cb 0.36 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 1j41 h ALA 115 CO -0.28 0.72 -0.66 0.93 0.00 0.00 0.00 179.25 179.97 1j41 h GLU 116 N 0.37 0.00 -3.04 0.00 3.07 -1.86 -3.39 114.58 109.74 1j41 h GLU 116 Ca -0.10 0.00 -0.70 0.00 -0.50 0.00 0.00 59.36 58.06 1j41 h GLU 116 Cb 1.59 0.00 -0.04 0.00 -0.84 0.00 0.00 28.75 29.46 1j41 h GLU 116 CO 0.18 0.54 3.23 0.34 -1.40 0.00 0.00 179.01 181.90 1j41 n PHE 117 N -3.20 2.64 -1.41 4.33 7.35 -0.52 -4.75 117.46 121.89 1j41 n PHE 117 Ca 0.01 -2.98 -0.30 0.00 -0.76 0.00 0.00 57.45 53.42 1j41 n PHE 117 Cb 0.77 -2.27 0.12 0.00 0.35 0.00 0.00 39.48 38.45 1j41 n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1j41 s THR 118 N 1.18 2.74 0.20 -2.13 -4.23 -1.26 -4.76 115.64 107.39 1j41 s THR 118 Ca 0.60 0.24 -0.11 0.00 -1.18 0.00 0.00 61.69 61.25 1j41 s THR 118 Cb 0.17 -2.89 0.13 0.00 1.34 0.00 0.00 72.50 71.26 1j41 s THR 118 CO -0.07 -0.32 1.73 -0.65 -0.54 0.00 0.00 174.62 174.77 1j41 h PRO 119 N -1.34 0.31 -0.69 3.99 0.11 -1.99 0.97 132.00 133.36 1j41 h PRO 119 Ca -0.49 -0.02 -0.02 0.00 0.11 0.00 0.00 66.00 65.59 1j41 h PRO 119 Cb 1.28 -0.07 -0.03 0.00 0.11 0.00 0.00 31.00 32.29 1j41 h PRO 119 CO 0.58 0.21 0.36 0.00 -0.21 0.00 0.00 178.00 178.93 1j41 h ALA 120 N 1.42 0.89 -0.39 -0.75 0.00 -1.96 -0.94 119.26 117.52 1j41 h ALA 120 Ca 0.29 -0.13 -0.13 0.00 0.00 0.00 0.00 54.91 54.94 1j41 h ALA 120 Cb 0.38 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1j41 h ALA 120 CO -0.33 0.43 -0.26 0.28 0.00 0.00 0.00 179.25 179.38 1j41 h VAL 121 N 0.96 1.28 -0.39 0.00 2.07 -1.76 -1.62 116.25 116.79 1j41 h VAL 121 Ca 0.24 -1.41 0.07 0.00 0.82 0.00 0.00 66.70 66.42 1j41 h VAL 121 Cb 0.08 1.33 -0.07 0.00 -1.52 0.00 0.00 31.29 31.11 1j41 h VAL 121 CO -0.03 0.47 -0.03 -0.74 0.02 0.00 0.00 177.57 177.26 1j41 h HIS 122 N 0.68 -0.07 -0.55 1.57 6.17 -0.66 0.10 115.15 122.38 1j41 h HIS 122 Ca 0.08 0.03 0.01 0.00 0.71 0.00 0.00 60.37 61.20 1j41 h HIS 122 Cb 0.83 0.09 -0.03 0.00 2.52 0.00 0.00 27.41 30.82 1j41 h HIS 122 CO 0.06 -0.10 0.35 0.00 0.71 0.00 0.00 177.93 178.95 1j41 h ALA 123 N 1.35 0.71 -0.46 5.26 0.00 -0.95 -0.99 119.26 124.18 1j41 h ALA 123 Ca 0.19 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.96 1j41 h ALA 123 Cb 0.27 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1j41 h ALA 123 CO -0.34 0.10 -0.14 0.77 0.00 0.00 0.00 179.25 179.64 1j41 h SER 124 N 0.71 0.91 -0.72 0.00 0.02 -0.78 -1.57 113.55 112.12 1j41 h SER 124 Ca 0.21 -0.37 -0.05 0.00 -0.84 0.00 0.00 61.79 60.73 1j41 h SER 124 Cb -0.04 -0.25 -0.03 0.00 0.14 0.00 0.00 62.40 62.22 1j41 h SER 124 CO -0.07 1.08 0.24 -0.07 -1.14 0.00 0.00 176.83 176.87 1j41 h LEU 125 N 0.74 1.04 -0.54 5.07 3.38 -0.61 -0.12 115.31 124.28 1j41 h LEU 125 Ca 0.11 -0.19 -0.02 0.00 0.09 0.00 0.00 57.88 57.87 1j41 h LEU 125 Cb 0.70 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 1j41 h LEU 125 CO 0.05 0.96 0.25 -0.78 0.09 0.00 0.00 178.44 179.01 1j41 h ASP 126 N 1.08 0.71 -0.59 -0.43 3.58 -0.94 -0.46 116.42 119.37 1j41 h ASP 126 Ca 0.24 -0.14 -0.04 0.00 0.42 0.00 0.00 57.03 57.50 1j41 h ASP 126 Cb 0.28 -0.18 -0.03 0.00 1.72 0.00 0.00 39.33 41.12 1j41 h ASP 126 CO -0.01 0.65 0.20 0.11 -2.88 0.00 0.00 179.24 177.32 1j41 h LYS 127 N 0.72 0.91 -0.20 0.28 1.57 -0.97 -1.58 116.57 117.30 1j41 h LYS 127 Ca 0.18 -0.19 -0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1j41 h LYS 127 Cb 0.14 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 1j41 h LYS 127 CO -0.02 0.80 0.11 0.35 -0.57 0.00 0.00 179.45 180.13 1j41 h PHE 128 N 0.84 0.27 -0.33 -1.35 3.57 -0.69 0.06 116.94 119.31 1j41 h PHE 128 Ca 0.19 -0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.62 1j41 h PHE 128 Cb 0.26 -0.09 -0.02 0.00 2.79 0.00 0.00 35.95 38.90 1j41 h PHE 128 CO 0.02 0.23 -0.10 -0.07 -2.23 0.00 0.00 178.31 176.16 1j41 h LEU 129 N 0.23 0.54 -0.74 0.59 3.38 -0.98 -0.14 115.31 118.19 1j41 h LEU 129 Ca 0.07 -0.14 -0.10 0.00 0.09 0.00 0.00 57.88 57.80 1j41 h LEU 129 Cb 0.05 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.64 1j41 h LEU 129 CO -0.01 0.69 -0.17 0.00 0.09 0.00 0.00 178.44 179.04 1j41 h ALA 130 N 1.37 0.93 -0.45 1.53 0.00 -1.03 -1.18 119.26 120.43 1j41 h ALA 130 Ca 0.10 -0.34 -0.06 0.00 0.00 0.00 0.00 54.91 54.60 1j41 h ALA 130 Cb 0.49 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 1j41 h ALA 130 CO 0.03 0.62 0.06 1.03 0.00 0.00 0.00 179.25 180.98 1j41 h SER 131 N 0.70 0.73 -0.44 0.00 0.87 -0.17 -0.25 113.55 114.98 1j41 h SER 131 Ca 0.11 -0.27 0.03 0.00 -1.23 0.00 0.00 61.79 60.43 1j41 h SER 131 Cb 0.66 -0.19 -0.04 0.00 -0.44 0.00 0.00 62.40 62.40 1j41 h SER 131 CO 0.05 0.82 0.24 0.58 -0.53 0.00 0.00 176.83 177.98 1j41 h VAL 132 N 0.61 0.99 -0.75 2.23 2.07 -0.93 -1.26 116.25 119.22 1j41 h VAL 132 Ca 0.13 -0.16 0.02 0.00 0.82 0.00 0.00 66.70 67.51 1j41 h VAL 132 Cb 0.41 0.48 -0.04 0.00 -1.52 0.00 0.00 31.29 30.62 1j41 h VAL 132 CO 0.01 0.09 0.49 0.28 0.02 0.00 0.00 177.57 178.46 1j41 h SER 133 N 0.47 0.83 -0.54 0.57 0.02 -0.97 -0.20 113.55 113.72 1j41 h SER 133 Ca 0.19 -0.01 0.02 0.00 -0.84 0.00 0.00 61.79 61.14 1j41 h SER 133 Cb 0.07 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 62.38 1j41 h SER 133 CO -0.12 0.59 0.34 0.74 -1.14 0.00 0.00 176.83 177.24 1j41 h THR 134 N 0.98 1.08 -0.43 -2.27 2.02 -0.59 -1.30 112.91 112.41 1j41 h THR 134 Ca 0.29 -0.23 -0.03 0.00 0.77 0.00 0.00 66.41 67.20 1j41 h THR 134 Cb -0.06 0.35 -0.02 0.00 -1.74 0.00 0.00 68.15 66.67 1j41 h THR 134 CO -0.08 0.12 0.16 0.58 0.37 0.00 0.00 175.52 176.67 1j41 h VAL 135 N 0.68 1.21 0.00 3.16 2.07 -0.60 -1.72 116.25 121.05 1j41 h VAL 135 Ca 0.21 -0.66 -0.01 0.00 0.82 0.00 0.00 66.70 67.06 1j41 h VAL 135 Cb -0.01 0.84 -0.00 0.00 -1.52 0.00 0.00 31.29 30.59 1j41 h VAL 135 CO -0.08 0.24 -0.04 -0.07 0.02 0.00 0.00 177.57 177.64 1j41 h LEU 136 N 0.55 0.00 -2.27 2.57 3.38 -0.50 -2.26 115.31 116.79 1j41 h LEU 136 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1j41 h LEU 136 Cb 0.22 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.97 1j41 h LEU 136 CO -0.01 0.04 0.00 0.35 0.09 0.00 0.00 178.44 178.91 1j41 n THR 137 N -3.23 0.49 0.29 0.22 -2.24 -0.54 -4.44 114.28 104.83 1j41 n THR 137 Ca -0.01 -0.75 0.17 0.00 -2.27 0.00 0.00 64.05 61.19 1j41 n THR 137 Cb 0.22 0.96 0.83 0.00 -2.10 0.00 0.00 70.33 70.24 1j41 n THR 137 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1j41 h SER 138 N 3.71 0.00 -0.31 3.42 4.64 -0.69 -2.88 113.55 121.43 1j41 h SER 138 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1j41 h SER 138 Cb 0.86 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.95 1j41 h SER 138 CO 0.00 0.06 0.00 0.29 -0.87 0.00 0.00 176.83 176.31 1j41 n LYS 139 N -3.32 2.88 -0.10 4.77 5.02 -1.26 -4.71 118.16 121.44 1j41 n LYS 139 Ca -0.01 -2.21 0.04 0.00 -2.02 0.00 0.00 58.31 54.10 1j41 n LYS 139 Cb 0.22 -1.39 0.36 0.00 -0.02 0.00 0.00 35.03 34.21 1j41 n LYS 139 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 1j41 h TYR 140 N 1.89 0.68 0.00 2.13 -1.99 -1.83 -3.46 116.97 114.39 1j41 h TYR 140 Ca 0.00 0.02 0.00 0.00 2.00 0.00 0.00 58.73 60.75 1j41 h TYR 140 Cb 0.89 -0.23 0.00 0.00 2.00 0.00 0.00 36.73 39.39 1j41 h TYR 140 CO 0.28 0.41 0.00 2.89 -0.00 0.00 0.00 178.16 181.74