#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 4.15 0.74 7.52 1.43 -1.26 -5.04 118.68 126.23 1j41 s LEU 2 Ca 0.00 1.24 -0.11 0.00 -1.03 0.00 0.00 54.13 54.23 1j41 s LEU 2 Cb 0.00 -3.34 0.04 0.00 0.03 0.00 0.00 46.19 42.92 1j41 s LEU 2 CO 0.00 -0.48 1.10 -0.94 0.23 0.00 0.00 176.35 176.26 1j41 s SER 3 N 1.19 5.04 0.26 2.29 1.04 -1.26 -4.84 113.70 117.42 1j41 s SER 3 Ca 0.40 1.21 -0.01 0.00 0.48 0.00 0.00 55.95 58.03 1j41 s SER 3 Cb -0.16 -1.98 0.55 0.00 0.10 0.00 0.00 66.02 64.52 1j41 s SER 3 CO 0.11 -1.61 1.73 -0.65 0.98 0.00 0.00 173.24 173.81 1j41 h PRO 4 N -0.84 0.48 -0.70 4.02 0.11 -1.99 -0.86 132.00 132.23 1j41 h PRO 4 Ca -0.46 -0.03 -0.02 0.00 0.11 0.00 0.00 66.00 65.60 1j41 h PRO 4 Cb 1.26 -0.11 -0.03 0.00 0.11 0.00 0.00 31.00 32.23 1j41 h PRO 4 CO 0.62 0.32 0.35 0.00 -0.21 0.00 0.00 178.00 179.08 1j41 h ALA 5 N 1.59 0.89 -0.56 -0.75 0.00 -1.99 -1.16 119.26 117.28 1j41 h ALA 5 Ca 0.47 -0.13 0.04 0.00 0.00 0.00 0.00 54.91 55.28 1j41 h ALA 5 Cb 0.74 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 1j41 h ALA 5 CO -0.42 0.44 0.32 -0.44 0.00 0.00 0.00 179.25 179.16 1j41 h ASP 6 N 0.96 0.50 -0.62 0.00 3.32 -1.70 -0.31 116.42 118.58 1j41 h ASP 6 Ca 0.24 0.01 -0.04 0.00 0.02 0.00 0.00 57.03 57.26 1j41 h ASP 6 Cb 0.09 -0.09 -0.03 0.00 0.22 0.00 0.00 39.33 39.53 1j41 h ASP 6 CO -0.03 0.35 0.22 0.11 -1.72 0.00 0.00 179.24 178.17 1j41 h LYS 7 N 0.63 0.95 -0.40 3.56 1.57 -0.83 0.12 116.57 122.17 1j41 h LYS 7 Ca 0.24 -0.19 -0.00 0.00 -1.87 0.00 0.00 60.65 58.82 1j41 h LYS 7 Cb 0.08 -0.15 -0.02 0.00 0.08 0.00 0.00 32.23 32.22 1j41 h LYS 7 CO -0.13 0.82 0.23 1.15 -0.57 0.00 0.00 179.45 180.96 1j41 h THR 8 N 0.88 1.14 -0.59 -0.16 2.02 -0.96 -1.36 112.91 113.87 1j41 h THR 8 Ca 0.20 -0.33 -0.07 0.00 0.77 0.00 0.00 66.41 66.98 1j41 h THR 8 Cb 0.25 0.64 -0.02 0.00 -1.74 0.00 0.00 68.15 67.27 1j41 h THR 8 CO -0.01 0.14 0.10 0.78 0.37 0.00 0.00 175.52 176.89 1j41 h ASN 9 N 0.52 0.93 -0.30 4.18 -0.26 -0.72 -1.00 115.58 118.93 1j41 h ASN 9 Ca 0.14 -0.26 -0.07 0.00 -0.56 0.00 0.00 56.30 55.55 1j41 h ASN 9 Cb 0.02 -0.25 -0.01 0.00 -1.06 0.00 0.00 38.32 37.03 1j41 h ASN 9 CO -0.03 0.95 -0.09 0.58 -1.06 0.00 0.00 177.43 177.79 1j41 h VAL 10 N 0.87 1.28 -0.69 2.81 2.07 -0.87 -1.03 116.25 120.69 1j41 h VAL 10 Ca 0.18 -1.14 -0.02 0.00 0.82 0.00 0.00 66.70 66.54 1j41 h VAL 10 Cb 0.42 1.40 -0.03 0.00 -1.52 0.00 0.00 31.29 31.56 1j41 h VAL 10 CO 0.01 0.37 0.35 0.11 0.02 0.00 0.00 177.57 178.42 1j41 h LYS 11 N 0.36 0.99 -0.27 1.57 1.57 -1.14 0.74 116.57 120.40 1j41 h LYS 11 Ca 0.07 -0.14 -0.05 0.00 -1.87 0.00 0.00 60.65 58.67 1j41 h LYS 11 Cb 0.58 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.70 1j41 h LYS 11 CO 0.03 0.77 -0.02 0.00 -0.57 0.00 0.00 179.45 179.66 1j41 h ALA 12 N 1.17 0.36 -0.11 3.86 0.00 -1.10 0.49 119.26 123.92 1j41 h ALA 12 Ca 0.24 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.85 1j41 h ALA 12 Cb 0.10 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.79 1j41 h ALA 12 CO -0.03 0.12 -0.15 0.00 0.00 0.00 0.00 179.25 179.19 1j41 h ALA 13 N 0.80 0.17 -0.16 0.00 0.00 -1.02 -2.12 119.26 116.94 1j41 h ALA 13 Ca 0.07 -0.34 -0.09 0.00 0.00 0.00 0.00 54.91 54.55 1j41 h ALA 13 Cb 0.46 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1j41 h ALA 13 CO 0.02 0.07 -0.31 2.35 0.00 0.00 0.00 179.25 181.37 1j41 h TRP 14 N -0.11 0.34 -0.80 0.00 2.91 -0.91 -1.97 115.95 115.41 1j41 h TRP 14 Ca 0.01 -0.08 0.02 0.00 1.13 0.00 0.00 58.89 59.98 1j41 h TRP 14 Cb 0.71 -0.08 -0.05 0.00 -0.51 0.00 0.00 29.16 29.23 1j41 h TRP 14 CO 0.10 0.59 0.52 0.78 -1.03 0.00 0.00 178.44 179.39 1j41 h GLY 15 N 1.07 1.15 1.74 2.65 0.00 -0.86 -1.82 103.07 107.00 1j41 h GLY 15 Ca 0.04 -0.40 -0.08 0.00 0.00 0.00 0.00 47.33 46.89 1j41 h GLY 15 CO 0.05 0.36 -0.26 1.70 0.00 0.00 0.00 176.54 178.39 1j41 h LYS 16 N 1.03 0.30 -0.93 4.80 1.63 -0.99 -1.35 116.57 121.06 1j41 h LYS 16 Ca 0.31 -0.11 0.05 0.00 -0.85 0.00 0.00 60.65 60.06 1j41 h LYS 16 Cb -0.04 -0.02 -0.06 0.00 -0.60 0.00 0.00 32.23 31.51 1j41 h LYS 16 CO -0.10 0.55 0.59 0.28 -3.45 0.00 0.00 179.45 177.33 1j41 h VAL 17 N 0.27 1.09 0.00 2.00 2.07 -0.79 -3.45 116.25 117.45 1j41 h VAL 17 Ca 0.04 -0.38 0.00 0.00 0.82 0.00 0.00 66.70 67.18 1j41 h VAL 17 Cb 0.61 -0.11 0.00 0.00 -1.52 0.00 0.00 31.29 30.27 1j41 h VAL 17 CO 0.04 0.20 0.00 0.61 0.02 0.00 0.00 177.57 178.44 1j41 n GLY 18 N -1.35 1.95 0.07 2.17 0.00 -0.51 -1.04 105.19 106.48 1j41 n GLY 18 Ca 0.13 0.32 0.10 0.00 0.00 0.00 0.00 46.02 46.58 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 9.30 1.76 1.49 4.61 0.00 -1.26 -2.52 120.51 133.89 1j41 n ALA 19 Ca 0.00 0.01 0.14 0.00 0.00 0.00 0.00 53.44 53.60 1j41 n ALA 19 Cb 0.00 -1.34 0.64 0.00 0.00 0.00 0.00 19.45 18.74 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 -1.92 0.00 -0.22 0.00 8.25 -0.21 -4.48 115.22 116.63 1j41 n HIS 20 Ca 0.03 0.00 0.03 0.00 -0.26 0.00 0.00 57.72 57.52 1j41 n HIS 20 Cb 0.23 -0.13 0.13 0.00 1.12 0.00 0.00 29.99 31.34 1j41 n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1j41 h ALA 21 N 3.76 0.75 -0.18 -1.41 0.00 -1.54 0.20 119.26 120.84 1j41 h ALA 21 Ca 0.00 0.18 -0.00 0.00 0.00 0.00 0.00 54.91 55.09 1j41 h ALA 21 Cb 0.33 0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 1j41 h ALA 21 CO 0.00 -0.37 0.11 0.78 0.00 0.00 0.00 179.25 179.77 1j41 h GLY 22 N 0.18 0.26 0.78 0.00 0.00 -1.83 0.08 103.07 102.53 1j41 h GLY 22 Ca 0.36 -0.11 0.05 0.00 0.00 0.00 0.00 47.33 47.63 1j41 h GLY 22 CO -0.52 0.10 0.52 -2.09 0.00 0.00 0.00 176.54 174.55 1j41 h GLU 23 N 0.21 0.95 -0.15 4.80 4.81 -1.57 -1.21 114.58 122.42 1j41 h GLU 23 Ca 0.06 -0.06 -0.16 0.00 -0.13 0.00 0.00 59.36 59.08 1j41 h GLU 23 Cb 0.03 -0.21 -0.01 0.00 0.63 0.00 0.00 28.75 29.19 1j41 h GLU 23 CO -0.01 0.63 -0.57 1.88 -0.73 0.00 0.00 179.01 180.21 1j41 h TYR 24 N 0.98 0.59 -0.54 0.92 0.05 -0.82 -1.51 116.97 116.64 1j41 h TYR 24 Ca 0.35 -0.22 0.01 0.00 0.05 0.00 0.00 58.73 58.92 1j41 h TYR 24 Cb 0.10 -0.11 -0.03 0.00 1.01 0.00 0.00 36.73 37.71 1j41 h TYR 24 CO -0.03 0.93 0.35 0.78 -1.05 0.00 0.00 178.16 179.14 1j41 h GLY 25 N 1.16 0.76 1.07 3.88 0.00 -0.36 -0.23 103.07 109.35 1j41 h GLY 25 Ca 0.00 -0.28 -0.08 0.00 0.00 0.00 0.00 47.33 46.97 1j41 h GLY 25 CO 0.10 0.27 0.08 0.00 0.00 0.00 0.00 176.54 176.99 1j41 h ALA 26 N 1.20 0.87 -0.54 3.60 0.00 -1.09 -1.75 119.26 121.55 1j41 h ALA 26 Ca 0.20 -0.28 -0.04 0.00 0.00 0.00 0.00 54.91 54.78 1j41 h ALA 26 Cb -0.07 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.45 1j41 h ALA 26 CO -0.05 0.66 0.17 1.49 0.00 0.00 0.00 179.25 181.52 1j41 h GLU 27 N 1.02 0.84 -0.66 0.00 4.81 -1.03 -1.20 114.58 118.35 1j41 h GLU 27 Ca 0.19 -0.18 -0.01 0.00 -0.13 0.00 0.00 59.36 59.24 1j41 h GLU 27 Cb 0.48 -0.12 -0.03 0.00 0.63 0.00 0.00 28.75 29.70 1j41 h GLU 27 CO 0.02 0.76 0.39 0.00 -0.73 0.00 0.00 179.01 179.45 1j41 h ALA 28 N 1.03 0.85 -0.35 2.92 0.00 -0.86 0.14 119.26 122.99 1j41 h ALA 28 Ca 0.17 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1j41 h ALA 28 Cb 0.27 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 1j41 h ALA 28 CO -0.01 0.33 0.21 -0.07 0.00 0.00 0.00 179.25 179.72 1j41 h LEU 29 N 0.90 0.41 -0.63 0.00 3.38 -1.09 -0.05 115.31 118.23 1j41 h LEU 29 Ca 0.24 -0.04 0.03 0.00 0.09 0.00 0.00 57.88 58.20 1j41 h LEU 29 Cb -0.00 -0.10 -0.04 0.00 0.09 0.00 0.00 40.66 40.60 1j41 h LEU 29 CO -0.04 0.33 0.38 -0.08 0.09 0.00 0.00 178.44 179.12 1j41 h GLU 30 N 0.45 0.72 -0.89 1.13 4.81 -0.84 0.74 114.58 120.69 1j41 h GLU 30 Ca 0.12 -0.04 0.06 0.00 -0.13 0.00 0.00 59.36 59.37 1j41 h GLU 30 Cb -0.01 -0.16 -0.06 0.00 0.63 0.00 0.00 28.75 29.15 1j41 h GLU 30 CO -0.02 0.47 0.56 0.00 -0.73 0.00 0.00 179.01 179.29 1j41 h ARG 31 N 0.74 1.00 -0.17 1.92 3.08 -0.37 -1.76 114.38 118.82 1j41 h ARG 31 Ca 0.26 -0.06 -0.04 0.00 0.07 0.00 0.00 59.98 60.20 1j41 h ARG 31 Cb 0.06 -0.23 -0.00 0.00 0.08 0.00 0.00 29.97 29.87 1j41 h ARG 31 CO -0.12 0.66 -0.07 1.98 -1.07 0.00 0.00 179.97 181.36 1j41 h MET 32 N 1.03 0.35 -0.86 0.04 4.05 -0.07 -0.04 114.93 119.42 1j41 h MET 32 Ca 0.38 -0.15 -0.02 0.00 -0.28 0.00 0.00 59.70 59.63 1j41 h MET 32 Cb 0.14 -0.01 -0.04 0.00 -0.80 0.00 0.00 31.60 30.88 1j41 h MET 32 CO -0.16 0.64 0.45 0.74 0.23 0.00 0.00 176.91 178.81 1j41 h PHE 33 N 0.03 1.21 -0.08 1.39 0.04 -0.60 0.15 116.94 119.08 1j41 h PHE 33 Ca 0.04 -0.04 -0.18 0.00 2.80 0.00 0.00 57.97 60.59 1j41 h PHE 33 Cb 0.53 -0.38 0.01 0.00 2.20 0.00 0.00 35.95 38.31 1j41 h PHE 33 CO 0.06 0.85 -0.66 -0.07 -0.60 0.00 0.00 178.31 177.89 1j41 h LEU 34 N 1.22 0.72 -0.13 1.54 3.38 -1.31 -3.26 115.31 117.47 1j41 h LEU 34 Ca 0.30 -0.68 -0.22 0.00 0.09 0.00 0.00 57.88 57.37 1j41 h LEU 34 Cb 0.06 -0.21 -0.00 0.00 0.09 0.00 0.00 40.66 40.60 1j41 h LEU 34 CO -0.04 1.29 -0.99 0.28 0.09 0.00 0.00 178.44 179.06 1j41 h SER 35 N 0.21 0.35 -2.45 -0.43 0.02 -0.84 -3.40 113.55 107.02 1j41 h SER 35 Ca -0.06 -0.31 -0.59 0.00 -0.84 0.00 0.00 61.79 59.98 1j41 h SER 35 Cb 1.32 -0.11 -0.39 0.00 0.14 0.00 0.00 62.40 63.35 1j41 h SER 35 CO 0.13 1.15 -0.87 0.49 -1.14 0.00 0.00 176.83 176.59 1j41 n PHE 36 N -3.63 0.54 0.30 3.45 3.72 0.52 -4.99 117.46 117.37 1j41 n PHE 36 Ca -0.05 -3.66 0.18 0.00 -0.05 0.00 0.00 57.45 53.87 1j41 n PHE 36 Cb 0.88 -0.13 1.01 0.00 -0.94 0.00 0.00 39.48 40.30 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 5.15 0.00 0.00 -1.08 0.11 -1.74 -0.55 132.00 133.88 1j41 h PRO 37 Ca 0.20 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.30 1j41 h PRO 37 Cb 0.85 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.95 1j41 h PRO 37 CO 0.51 0.00 -0.03 1.79 -0.21 0.00 0.00 178.00 180.06 1j41 h THR 38 N 0.00 0.25 0.00 -1.15 1.35 -1.91 -1.18 112.91 110.27 1j41 h THR 38 Ca 0.02 -0.18 -0.00 0.00 -0.55 0.00 0.00 66.41 65.70 1j41 h THR 38 Cb 0.16 1.14 -0.00 0.00 -1.73 0.00 0.00 68.15 67.71 1j41 h THR 38 CO -0.00 0.03 -0.02 0.71 -0.25 0.00 0.00 175.52 175.99 1j41 h THR 39 N 0.00 0.07 0.00 6.82 1.35 -1.41 -2.38 112.91 117.35 1j41 h THR 39 Ca -0.00 -0.35 0.00 0.00 -0.55 0.00 0.00 66.41 65.51 1j41 h THR 39 Cb 0.13 1.32 0.00 0.00 -1.73 0.00 0.00 68.15 67.87 1j41 h THR 39 CO 0.00 0.02 0.00 0.11 -0.25 0.00 0.00 175.52 175.40 1j41 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.40 -2.88 116.57 118.58 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 0.32 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.63 1j41 h LYS 40 CO 0.00 0.00 0.00 1.79 -0.57 0.00 0.00 179.45 180.67 1j41 h THR 41 N 0.00 0.00 -0.01 -0.16 1.35 -1.60 -0.14 112.91 112.35 1j41 h THR 41 Ca 0.00 -0.08 0.00 0.00 -0.55 0.00 0.00 66.41 65.78 1j41 h THR 41 Cb 0.34 0.98 0.00 0.00 -1.73 0.00 0.00 68.15 67.74 1j41 h THR 41 CO 0.00 0.00 -0.29 -1.22 -0.25 0.00 0.00 175.52 173.76 1j41 n TYR 42 N -2.91 0.00 -2.49 4.73 4.01 -1.09 -4.34 117.16 115.08 1j41 n TYR 42 Ca -0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 57.90 57.53 1j41 n TYR 42 Cb 0.10 -0.15 0.02 0.00 -0.31 0.00 0.00 39.34 39.00 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 -0.83 2.44 0.27 -0.72 3.01 -0.07 -4.91 117.46 116.64 1j41 n PHE 43 Ca 0.11 -2.76 0.14 0.00 1.01 0.00 0.00 57.45 55.95 1j41 n PHE 43 Cb 0.34 -0.23 0.74 0.00 -0.01 0.00 0.00 39.48 40.33 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 2.63 0.00 -0.01 -1.08 0.13 -1.75 -2.23 132.00 129.69 1j41 h PRO 44 Ca 0.15 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.28 1j41 h PRO 44 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 1j41 h PRO 44 CO 0.66 0.10 -0.56 -2.39 -0.23 0.00 0.00 178.00 175.59 1j41 n HIS 45 N -3.44 0.00 -2.81 1.56 1.44 -1.26 -4.97 115.22 105.73 1j41 n HIS 45 Ca -0.01 0.00 -0.37 0.00 -2.01 0.00 0.00 57.72 55.33 1j41 n HIS 45 Cb 0.26 -0.08 -0.06 0.00 0.12 0.00 0.00 29.99 30.23 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 -2.71 3.68 -0.30 -1.40 0.40 -0.84 -5.03 117.98 111.78 1j41 s PHE 46 Ca 0.16 1.74 -0.29 0.00 -0.60 0.00 0.00 56.93 57.94 1j41 s PHE 46 Cb 0.18 -2.89 0.01 0.00 0.51 0.00 0.00 43.02 40.82 1j41 s PHE 46 CO 0.66 0.22 1.23 0.34 0.70 0.00 0.00 175.22 178.36 1j41 s ASP 47 N -1.63 6.77 -0.22 1.36 2.15 -1.26 -4.93 116.67 118.90 1j41 s ASP 47 Ca 0.50 1.18 0.14 0.00 0.43 0.00 0.00 52.55 54.80 1j41 s ASP 47 Cb -0.18 -2.54 0.61 0.00 -0.30 0.00 0.00 42.92 40.51 1j41 s ASP 47 CO 0.23 -1.00 1.54 0.18 -0.17 0.00 0.00 175.17 175.95 1j41 n LEU 48 N 7.34 4.58 -4.70 -1.34 4.77 -1.26 -4.28 117.00 122.10 1j41 n LEU 48 Ca 0.14 -3.12 -0.30 0.00 -0.03 0.00 0.00 56.01 52.69 1j41 n LEU 48 Cb 0.47 -0.61 0.14 0.00 -2.33 0.00 0.00 43.42 41.09 1j41 n LEU 48 CO 0.62 0.75 0.66 -0.94 -1.33 0.00 0.00 177.39 177.15 1j41 s SER 49 N -1.68 3.34 0.13 -1.43 1.04 -1.26 -4.93 113.70 108.91 1j41 s SER 49 Ca 0.47 1.67 -0.31 0.00 0.48 0.00 0.00 55.95 58.26 1j41 s SER 49 Cb 0.38 -2.32 -0.10 0.00 0.10 0.00 0.00 66.02 64.08 1j41 s SER 49 CO 0.10 -2.75 1.80 -2.28 0.98 0.00 0.00 173.24 171.09 1j41 s HIS 50 N -2.83 2.24 -1.87 5.02 2.46 -1.26 -1.98 115.29 117.06 1j41 s HIS 50 Ca 0.64 0.04 0.00 0.00 0.47 0.00 0.00 55.06 56.21 1j41 s HIS 50 Cb -0.19 -4.16 0.00 0.00 -0.13 0.00 0.00 32.58 28.10 1j41 s HIS 50 CO 0.58 -4.73 0.00 0.41 -2.47 0.00 0.00 174.74 168.53 1j41 n GLY 51 N 4.19 1.43 3.55 1.59 0.00 -1.26 -4.97 105.19 109.72 1j41 n GLY 51 Ca 0.17 -0.14 -0.45 0.00 0.00 0.00 0.00 46.02 45.60 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 -1.04 0.80 -0.28 1.61 2.88 -0.84 -4.83 113.62 111.93 1j41 n SER 52 Ca -0.19 1.17 -0.05 0.00 -1.33 0.00 0.00 58.87 58.47 1j41 n SER 52 Cb 0.61 -1.22 0.10 0.00 -0.75 0.00 0.00 64.21 62.94 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 1.82 1.11 -0.29 -1.46 0.00 -1.91 0.33 119.26 118.85 1j41 h ALA 53 Ca -0.37 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.32 1j41 h ALA 53 Cb 1.36 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 1j41 h ALA 53 CO 0.60 0.65 0.04 1.96 0.00 0.00 0.00 179.25 182.50 1j41 h GLN 54 N 1.14 0.49 -0.51 0.00 4.20 -1.91 0.66 115.11 119.18 1j41 h GLN 54 Ca 0.27 -0.14 -0.06 0.00 0.06 0.00 0.00 58.65 58.78 1j41 h GLN 54 Cb 0.17 -0.06 -0.02 0.00 0.30 0.00 0.00 27.48 27.87 1j41 h GLN 54 CO -0.03 0.61 0.08 0.28 -0.67 0.00 0.00 178.83 179.10 1j41 h VAL 55 N 0.31 1.25 -0.11 -0.54 2.07 -1.71 0.28 116.25 117.81 1j41 h VAL 55 Ca 0.09 -0.95 0.01 0.00 0.82 0.00 0.00 66.70 66.68 1j41 h VAL 55 Cb 0.36 0.87 -0.02 0.00 -1.52 0.00 0.00 31.29 30.98 1j41 h VAL 55 CO 0.01 0.34 0.01 0.11 0.02 0.00 0.00 177.57 178.05 1j41 h LYS 56 N 0.73 0.05 -0.66 1.57 1.79 -0.80 0.22 116.57 119.46 1j41 h LYS 56 Ca 0.15 -0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 58.62 1j41 h LYS 56 Cb 0.40 -0.01 -0.03 0.00 -1.58 0.00 0.00 32.23 31.01 1j41 h LYS 56 CO 0.01 0.03 0.40 0.78 -1.08 0.00 0.00 179.45 179.59 1j41 h GLY 57 N 0.05 0.97 1.12 3.86 0.00 -0.80 -2.33 103.07 105.94 1j41 h GLY 57 Ca 0.05 -0.41 -0.10 0.00 0.00 0.00 0.00 47.33 46.87 1j41 h GLY 57 CO -0.07 0.39 -0.01 0.84 0.00 0.00 0.00 176.54 177.69 1j41 h HIS 58 N 0.90 1.15 -1.01 5.60 -0.00 -0.67 -2.43 115.15 118.70 1j41 h HIS 58 Ca 0.24 -0.20 0.09 0.00 -0.00 0.00 0.00 60.37 60.50 1j41 h HIS 58 Cb -0.02 -0.30 -0.07 0.00 -0.00 0.00 0.00 27.41 27.02 1j41 h HIS 58 CO -0.01 1.02 0.64 0.78 -0.00 0.00 0.00 177.93 180.36 1j41 h GLY 59 N 0.99 1.57 1.02 5.26 0.00 -0.33 -0.95 103.07 110.64 1j41 h GLY 59 Ca 0.17 -0.46 -0.06 0.00 0.00 0.00 0.00 47.33 46.98 1j41 h GLY 59 CO 0.03 0.27 0.11 1.70 0.00 0.00 0.00 176.54 178.65 1j41 h LYS 60 N 1.11 0.96 -0.43 4.80 3.64 -1.15 -0.27 116.57 125.23 1j41 h LYS 60 Ca 0.46 -0.25 -0.07 0.00 -1.27 0.00 0.00 60.65 59.52 1j41 h LYS 60 Cb 0.29 -0.12 -0.02 0.00 -0.41 0.00 0.00 32.23 31.98 1j41 h LYS 60 CO -0.21 0.90 0.01 0.87 -2.27 0.00 0.00 179.45 178.75 1j41 h LYS 61 N 0.86 0.75 -0.18 1.90 1.57 -0.89 0.18 116.57 120.76 1j41 h LYS 61 Ca 0.18 -0.24 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 1j41 h LYS 61 Cb 0.40 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.63 1j41 h LYS 61 CO 0.01 0.82 0.07 0.28 -0.57 0.00 0.00 179.45 180.06 1j41 h VAL 62 N 0.59 1.16 -0.57 0.50 2.07 -1.12 -1.56 116.25 117.32 1j41 h VAL 62 Ca 0.12 -0.49 -0.02 0.00 0.82 0.00 0.00 66.70 67.13 1j41 h VAL 62 Cb 0.48 1.15 -0.03 0.00 -1.52 0.00 0.00 31.29 31.37 1j41 h VAL 62 CO 0.02 0.16 0.26 0.00 0.02 0.00 0.00 177.57 178.02 1j41 h ALA 63 N 0.91 0.73 -0.68 1.67 0.00 -0.90 -1.72 119.26 119.28 1j41 h ALA 63 Ca 0.06 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.81 1j41 h ALA 63 Cb 0.18 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 1j41 h ALA 63 CO -0.00 0.31 0.33 -0.44 0.00 0.00 0.00 179.25 179.44 1j41 h ASP 64 N 0.77 0.87 -0.40 0.00 3.32 -0.54 -0.17 116.42 120.26 1j41 h ASP 64 Ca 0.19 -0.09 -0.06 0.00 0.02 0.00 0.00 57.03 57.09 1j41 h ASP 64 Cb 0.15 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.45 1j41 h ASP 64 CO -0.02 0.73 0.05 0.00 -1.72 0.00 0.00 179.24 178.29 1j41 h ALA 65 N 1.40 1.20 -0.52 3.45 0.00 -0.89 -1.16 119.26 122.74 1j41 h ALA 65 Ca 0.24 -0.23 -0.11 0.00 0.00 0.00 0.00 54.91 54.81 1j41 h ALA 65 Cb 0.09 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 1j41 h ALA 65 CO -0.03 0.53 -0.09 -0.07 0.00 0.00 0.00 179.25 179.59 1j41 h LEU 66 N 0.72 0.98 -0.74 0.00 3.38 -0.56 -0.85 115.31 118.24 1j41 h LEU 66 Ca 0.15 -0.35 0.04 0.00 0.09 0.00 0.00 57.88 57.81 1j41 h LEU 66 Cb 0.36 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 40.79 1j41 h LEU 66 CO 0.01 1.10 0.46 0.74 0.09 0.00 0.00 178.44 180.84 1j41 h THR 67 N 0.85 1.07 -0.71 0.22 2.02 -0.69 0.79 112.91 116.45 1j41 h THR 67 Ca 0.14 -0.30 -0.07 0.00 0.77 0.00 0.00 66.41 66.94 1j41 h THR 67 Cb 0.65 0.12 -0.03 0.00 -1.74 0.00 0.00 68.15 67.15 1j41 h THR 67 CO 0.05 0.16 0.17 -1.13 0.37 0.00 0.00 175.52 175.13 1j41 h ASN 68 N 0.88 1.09 -0.65 4.18 -1.24 -1.01 -0.67 115.58 118.16 1j41 h ASN 68 Ca 0.31 -0.24 -0.01 0.00 0.71 0.00 0.00 56.30 57.07 1j41 h ASN 68 Cb 0.07 -0.29 -0.03 0.00 0.73 0.00 0.00 38.32 38.80 1j41 h ASN 68 CO -0.13 1.04 0.36 0.00 -1.29 0.00 0.00 177.43 177.41 1j41 h ALA 69 N 1.09 0.83 -0.88 1.57 0.00 -0.33 -1.86 119.26 119.68 1j41 h ALA 69 Ca 0.22 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.02 1j41 h ALA 69 Cb 0.38 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.87 1j41 h ALA 69 CO 0.00 0.33 0.47 0.28 0.00 0.00 0.00 179.25 180.34 1j41 h VAL 70 N 0.88 1.26 0.00 0.00 2.07 -0.52 -0.93 116.25 119.00 1j41 h VAL 70 Ca 0.23 -0.65 -0.02 0.00 0.82 0.00 0.00 66.70 67.08 1j41 h VAL 70 Cb 0.02 0.08 -0.00 0.00 -1.52 0.00 0.00 31.29 29.87 1j41 h VAL 70 CO -0.04 0.29 -0.11 0.00 0.02 0.00 0.00 177.57 177.74 1j41 h ALA 71 N 1.26 1.12 -0.63 1.67 0.00 -0.74 -2.87 119.26 119.06 1j41 h ALA 71 Ca 0.31 -0.10 -0.45 0.00 0.00 0.00 0.00 54.91 54.67 1j41 h ALA 71 Cb 0.04 -0.02 -0.39 0.00 0.00 0.00 0.00 17.79 17.43 1j41 h ALA 71 CO -0.05 0.13 -0.84 0.72 0.00 0.00 0.00 179.25 179.21 1j41 n HIS 72 N -3.39 2.26 0.31 0.00 8.25 -0.73 -4.87 115.22 117.05 1j41 n HIS 72 Ca -0.01 -2.12 0.18 0.00 -0.26 0.00 0.00 57.72 55.51 1j41 n HIS 72 Cb 0.28 -0.31 1.04 0.00 1.12 0.00 0.00 29.99 32.12 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 2.65 0.29 0.00 1.59 3.04 -0.95 -0.95 116.25 121.91 1j41 h VAL 73 Ca 0.26 -0.04 -0.06 0.00 -1.01 0.00 0.00 66.70 65.85 1j41 h VAL 73 Cb 1.46 1.03 -0.01 0.00 -2.01 0.00 0.00 31.29 31.76 1j41 h VAL 73 CO 0.60 0.01 -0.28 0.44 -1.01 0.00 0.00 177.57 177.33 1j41 h ASP 74 N 0.00 0.00 -1.51 3.17 3.32 -1.88 -3.38 116.42 116.14 1j41 h ASP 74 Ca -0.00 0.00 -0.42 0.00 0.02 0.00 0.00 57.03 56.63 1j41 h ASP 74 Cb 0.03 0.00 -0.29 0.00 0.22 0.00 0.00 39.33 39.29 1j41 h ASP 74 CO 0.00 0.28 -0.82 -0.67 -1.72 0.00 0.00 179.24 176.30 1j41 n ASP 75 N -3.32 -1.38 -0.07 6.45 -0.08 -0.38 -5.01 116.55 112.76 1j41 n ASP 75 Ca 0.01 -2.76 -0.11 0.00 -1.51 0.00 0.00 54.79 50.42 1j41 n ASP 75 Cb 0.52 0.36 0.03 0.00 2.34 0.00 0.00 41.12 44.37 1j41 n ASP 75 CO 0.00 0.00 0.00 0.24 0.12 0.00 0.00 177.20 177.56 1j41 h MET 76 N 4.70 0.78 -0.73 -0.67 2.86 -1.70 -2.77 114.93 117.40 1j41 h MET 76 Ca 0.09 -0.41 0.13 0.00 -2.06 0.00 0.00 59.70 57.45 1j41 h MET 76 Cb 0.97 0.02 -0.09 0.00 0.06 0.00 0.00 31.60 32.55 1j41 h MET 76 CO 0.32 1.04 0.28 -1.35 1.06 0.00 0.00 176.91 178.26 1j41 h PRO 77 N 0.64 0.42 0.02 -0.22 0.11 -1.95 -0.63 132.00 130.39 1j41 h PRO 77 Ca 0.05 -0.03 -0.22 0.00 0.11 0.00 0.00 66.00 65.91 1j41 h PRO 77 Cb 0.97 -0.10 -0.00 0.00 0.11 0.00 0.00 31.00 31.98 1j41 h PRO 77 CO 0.09 0.28 -0.95 -0.91 -0.21 0.00 0.00 178.00 176.30 1j41 h ASN 78 N 0.43 0.44 0.24 -2.05 2.35 -1.96 -3.05 115.58 111.98 1j41 h ASN 78 Ca 0.39 -0.36 -0.06 0.00 -0.55 0.00 0.00 56.30 55.72 1j41 h ASN 78 Cb 0.58 -0.13 -0.01 0.00 0.05 0.00 0.00 38.32 38.81 1j41 h ASN 78 CO -0.39 1.17 -0.27 0.00 -1.65 0.00 0.00 177.43 176.30 1j41 h ALA 79 N 0.79 1.49 -0.51 -0.83 0.00 -1.14 -3.07 119.26 116.00 1j41 h ALA 79 Ca -0.07 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.57 1j41 h ALA 79 Cb 1.60 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.33 1j41 h ALA 79 CO 0.16 0.38 0.00 1.28 0.00 0.00 0.00 179.25 181.06 1j41 n LEU 80 N -4.20 4.80 -0.08 0.00 4.77 -0.29 -4.74 117.00 117.26 1j41 n LEU 80 Ca -0.02 -2.73 -0.06 0.00 -0.03 0.00 0.00 56.01 53.17 1j41 n LEU 80 Cb 0.33 -0.59 -0.00 0.00 -2.33 0.00 0.00 43.42 40.83 1j41 n LEU 80 CO 0.38 0.71 0.81 -1.28 -1.33 0.00 0.00 177.39 176.68 1j41 h SER 81 N 3.37 -0.28 -0.58 -1.43 0.87 -1.43 0.19 113.55 114.27 1j41 h SER 81 Ca 0.00 0.09 -0.08 0.00 -1.23 0.00 0.00 61.79 60.57 1j41 h SER 81 Cb 1.60 0.19 -0.02 0.00 -0.44 0.00 0.00 62.40 63.72 1j41 h SER 81 CO 0.31 -0.10 0.05 0.00 -0.53 0.00 0.00 176.83 176.56 1j41 h ALA 82 N 1.31 0.95 -0.32 6.23 0.00 -1.87 -1.41 119.26 124.15 1j41 h ALA 82 Ca 0.15 -0.28 -0.15 0.00 0.00 0.00 0.00 54.91 54.63 1j41 h ALA 82 Cb 0.22 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1j41 h ALA 82 CO -0.31 0.64 -0.40 1.25 0.00 0.00 0.00 179.25 180.43 1j41 h LEU 83 N 0.94 0.83 -1.10 0.00 5.85 -1.72 -1.46 115.31 118.65 1j41 h LEU 83 Ca 0.18 -0.38 -0.05 0.00 0.84 0.00 0.00 57.88 58.47 1j41 h LEU 83 Cb 0.48 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.25 1j41 h LEU 83 CO 0.02 1.13 0.09 -1.28 -0.34 0.00 0.00 178.44 178.06 1j41 h SER 84 N 0.63 0.68 -0.41 1.25 0.87 -0.51 -1.18 113.55 114.88 1j41 h SER 84 Ca 0.05 -0.12 -0.02 0.00 -1.23 0.00 0.00 61.79 60.47 1j41 h SER 84 Cb 0.96 -0.18 -0.02 0.00 -0.44 0.00 0.00 62.40 62.73 1j41 h SER 84 CO 0.09 0.69 0.16 0.44 -0.53 0.00 0.00 176.83 177.68 1j41 h ASP 85 N 0.70 0.57 -0.49 6.23 3.32 -0.97 -1.35 116.42 124.43 1j41 h ASP 85 Ca 0.15 -0.17 -0.00 0.00 0.02 0.00 0.00 57.03 57.03 1j41 h ASP 85 Cb 0.30 -0.15 -0.02 0.00 0.22 0.00 0.00 39.33 39.68 1j41 h ASP 85 CO 0.00 0.58 0.30 0.25 -1.72 0.00 0.00 179.24 178.65 1j41 h LEU 86 N 0.52 0.58 -0.39 1.55 5.85 -0.89 -0.57 115.31 121.97 1j41 h LEU 86 Ca 0.14 -0.05 -0.02 0.00 0.84 0.00 0.00 57.88 58.78 1j41 h LEU 86 Cb 0.19 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.06 1j41 h LEU 86 CO -0.01 0.47 0.15 0.45 -0.34 0.00 0.00 178.44 179.16 1j41 h HIS 87 N 0.65 0.60 -0.34 1.25 3.86 -1.12 -0.17 115.15 119.88 1j41 h HIS 87 Ca 0.18 -0.05 -0.12 0.00 -1.16 0.00 0.00 60.37 59.22 1j41 h HIS 87 Cb -0.01 -0.18 -0.01 0.00 1.06 0.00 0.00 27.41 28.27 1j41 h HIS 87 CO -0.03 0.54 -0.29 0.00 0.86 0.00 0.00 177.93 179.01 1j41 h ALA 88 N 1.00 0.85 0.00 2.45 0.00 -1.02 0.23 119.26 122.78 1j41 h ALA 88 Ca 0.13 -0.40 -0.19 0.00 0.00 0.00 0.00 54.91 54.46 1j41 h ALA 88 Cb 0.19 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 17.81 1j41 h ALA 88 CO -0.01 0.63 -1.94 0.72 0.00 0.00 0.00 179.25 178.65 1j41 n HIS 89 N -4.09 0.33 0.07 0.00 8.25 -0.24 -4.68 115.22 114.86 1j41 n HIS 89 Ca -0.01 0.11 0.00 0.00 -0.26 0.00 0.00 57.72 57.56 1j41 n HIS 89 Cb 0.46 -0.88 0.00 0.00 1.12 0.00 0.00 29.99 30.69 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 -2.65 0.00 -0.03 -0.41 4.81 -0.16 -4.92 118.16 114.80 1j41 n LYS 90 Ca -0.16 0.00 -0.13 0.00 -0.87 0.00 0.00 58.31 57.15 1j41 n LYS 90 Cb 0.87 -0.40 -0.08 0.00 0.02 0.00 0.00 35.03 35.44 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 0.00 0.19 -1.02 3.14 3.38 -1.33 -3.47 115.31 116.20 1j41 h LEU 91 Ca 0.00 -0.43 -0.44 0.00 0.09 0.00 0.00 57.88 57.11 1j41 h LEU 91 Cb 0.04 -0.05 0.05 0.00 0.09 0.00 0.00 40.66 40.79 1j41 h LEU 91 CO 0.00 0.57 -0.73 0.54 0.09 0.00 0.00 178.44 178.91 1j41 n ARG 92 N -4.74 -6.52 -2.33 1.13 1.74 0.82 -4.93 116.66 101.83 1j41 n ARG 92 Ca -0.07 0.70 -0.42 0.00 -0.77 0.00 0.00 57.85 57.29 1j41 n ARG 92 Cb 0.27 -5.64 -0.03 0.00 -1.02 0.00 0.00 32.46 26.04 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 -3.34 3.75 0.34 1.55 1.01 -1.26 -4.98 120.40 117.47 1j41 s VAL 93 Ca 0.56 1.27 -0.29 0.00 0.00 0.00 0.00 61.98 63.52 1j41 s VAL 93 Cb -0.27 -3.81 -0.11 0.00 0.00 0.00 0.00 36.38 32.19 1j41 s VAL 93 CO 0.79 0.11 1.52 -0.67 0.00 0.00 0.00 175.10 176.84 1j41 n ASP 94 N 3.82 3.73 -0.20 3.32 -0.08 -1.26 -4.84 116.55 121.04 1j41 n ASP 94 Ca 0.09 1.19 0.31 0.00 -1.51 0.00 0.00 54.79 54.87 1j41 n ASP 94 Cb 0.45 -1.60 0.70 0.00 2.34 0.00 0.00 41.12 43.02 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 3.66 0.00 -0.08 -0.67 0.11 -1.99 -1.59 132.00 131.44 1j41 h PRO 95 Ca -0.49 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.59 1j41 h PRO 95 Cb 1.24 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.34 1j41 h PRO 95 CO 0.70 0.00 -0.10 -0.39 -0.21 0.00 0.00 178.00 178.00 1j41 h VAL 96 N 0.00 1.13 0.00 3.15 -1.51 -2.02 -2.03 116.25 114.96 1j41 h VAL 96 Ca 0.46 -0.55 -0.04 0.00 -1.23 0.00 0.00 66.70 65.34 1j41 h VAL 96 Cb 2.09 1.18 -0.01 0.00 -2.13 0.00 0.00 31.29 32.42 1j41 h VAL 96 CO -0.00 0.17 -0.19 0.78 -1.23 0.00 0.00 177.57 177.10 1j41 h ASN 97 N 0.12 0.00 0.03 4.19 4.21 -1.64 -2.11 115.58 120.38 1j41 h ASN 97 Ca 0.03 0.00 -0.11 0.00 1.21 0.00 0.00 56.30 57.43 1j41 h ASN 97 Cb 0.26 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.45 1j41 h ASN 97 CO 0.02 0.19 -0.33 -0.26 -1.29 0.00 0.00 177.43 175.75 1j41 h PHE 98 N 0.00 0.50 -0.61 1.19 -1.00 -1.52 -0.82 116.94 114.67 1j41 h PHE 98 Ca -0.00 -0.12 -0.09 0.00 2.81 0.00 0.00 57.97 60.57 1j41 h PHE 98 Cb 0.57 -0.11 -0.02 0.00 3.61 0.00 0.00 35.95 39.99 1j41 h PHE 98 CO 0.00 0.72 0.04 0.87 -1.61 0.00 0.00 178.31 178.33 1j41 h LYS 99 N 0.37 1.04 -0.20 1.51 1.57 -1.45 -0.38 116.57 119.03 1j41 h LYS 99 Ca 0.04 -0.30 -0.02 0.00 -1.87 0.00 0.00 60.65 58.50 1j41 h LYS 99 Cb 0.77 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.96 1j41 h LYS 99 CO 0.06 0.99 0.05 -0.07 -0.57 0.00 0.00 179.45 179.91 1j41 h LEU 100 N 0.96 0.30 -0.45 2.94 3.38 -1.26 -1.23 115.31 119.95 1j41 h LEU 100 Ca 0.18 -0.22 -0.05 0.00 0.09 0.00 0.00 57.88 57.88 1j41 h LEU 100 Cb 0.50 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.15 1j41 h LEU 100 CO 0.02 0.45 0.09 0.25 0.09 0.00 0.00 178.44 179.34 1j41 h LEU 101 N 0.14 0.69 -0.61 1.67 5.85 -1.09 -1.88 115.31 120.10 1j41 h LEU 101 Ca 0.06 -0.25 0.04 0.00 0.84 0.00 0.00 57.88 58.58 1j41 h LEU 101 Cb 0.26 -0.18 -0.04 0.00 0.37 0.00 0.00 40.66 41.06 1j41 h LEU 101 CO 0.00 0.76 0.35 0.28 -0.34 0.00 0.00 178.44 179.49 1j41 h SER 102 N 0.60 0.55 -0.59 1.25 0.02 -0.97 0.13 113.55 114.54 1j41 h SER 102 Ca 0.14 0.01 0.04 0.00 -0.84 0.00 0.00 61.79 61.14 1j41 h SER 102 Cb 0.35 -0.10 -0.04 0.00 0.14 0.00 0.00 62.40 62.74 1j41 h SER 102 CO 0.00 0.38 0.34 -0.74 -1.14 0.00 0.00 176.83 175.68 1j41 h HIS 103 N 0.68 0.64 -0.06 3.45 -0.00 -1.09 -0.90 115.15 117.87 1j41 h HIS 103 Ca 0.25 0.02 -0.10 0.00 -0.00 0.00 0.00 60.37 60.54 1j41 h HIS 103 Cb 0.08 -0.20 -0.01 0.00 -0.00 0.00 0.00 27.41 27.28 1j41 h HIS 103 CO -0.07 0.34 -0.42 0.00 -0.00 0.00 0.00 177.93 177.78 1j41 h LEU 105 N 0.11 0.82 -0.58 0.00 3.38 -0.36 -1.33 115.31 117.36 1j41 h LEU 105 Ca 0.01 -0.26 -0.01 0.00 0.09 0.00 0.00 57.88 57.71 1j41 h LEU 105 Cb 0.80 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 41.31 1j41 h LEU 105 CO 0.06 0.88 0.33 -0.07 0.09 0.00 0.00 178.44 179.73 1j41 h LEU 106 N 0.73 0.71 -0.36 1.67 3.38 -0.63 -0.63 115.31 120.18 1j41 h LEU 106 Ca 0.16 -0.08 0.02 0.00 0.09 0.00 0.00 57.88 58.07 1j41 h LEU 106 Cb 0.41 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 40.95 1j41 h LEU 106 CO 0.01 0.58 0.19 0.58 0.09 0.00 0.00 178.44 179.89 1j41 h VAL 107 N 0.78 0.99 -0.29 1.22 2.07 -1.06 0.94 116.25 120.92 1j41 h VAL 107 Ca 0.21 -0.13 0.02 0.00 0.82 0.00 0.00 66.70 67.62 1j41 h VAL 107 Cb 0.01 0.57 -0.03 0.00 -1.52 0.00 0.00 31.29 30.33 1j41 h VAL 107 CO -0.04 0.07 0.12 0.74 0.02 0.00 0.00 177.57 178.48 1j41 h THR 108 N 0.39 0.96 -0.48 2.57 2.02 -0.89 0.23 112.91 117.71 1j41 h THR 108 Ca 0.15 -0.09 -0.02 0.00 0.77 0.00 0.00 66.41 67.22 1j41 h THR 108 Cb 0.05 0.67 -0.02 0.00 -1.74 0.00 0.00 68.15 67.11 1j41 h THR 108 CO -0.10 0.05 0.22 -0.07 0.37 0.00 0.00 175.52 175.98 1j41 h LEU 109 N 0.26 0.64 -0.63 2.58 3.38 -0.72 -2.43 115.31 118.38 1j41 h LEU 109 Ca 0.12 -0.14 0.03 0.00 0.09 0.00 0.00 57.88 57.98 1j41 h LEU 109 Cb 0.07 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 40.61 1j41 h LEU 109 CO -0.11 0.60 0.38 0.00 0.09 0.00 0.00 178.44 179.41 1j41 h ALA 110 N 1.06 0.83 0.00 1.53 0.00 -0.46 0.15 119.26 122.37 1j41 h ALA 110 Ca 0.16 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 1j41 h ALA 110 Cb 0.15 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 1j41 h ALA 110 CO -0.02 0.11 -0.11 0.00 0.00 0.00 0.00 179.25 179.24 1j41 h ALA 111 N 1.29 1.19 0.00 0.00 0.00 -0.64 -3.25 119.26 117.85 1j41 h ALA 111 Ca 0.26 -0.10 -0.16 0.00 0.00 0.00 0.00 54.91 54.91 1j41 h ALA 111 Cb 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 1j41 h ALA 111 CO -0.12 0.13 -1.85 0.72 0.00 0.00 0.00 179.25 178.13 1j41 n HIS 112 N -3.49 0.00 -3.16 0.00 -0.00 -0.90 -4.82 115.22 102.86 1j41 n HIS 112 Ca -0.01 0.00 -0.23 0.00 -0.00 0.00 0.00 57.72 57.47 1j41 n HIS 112 Cb 0.25 -0.56 -0.05 0.00 -0.00 0.00 0.00 29.99 29.64 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 -2.33 2.17 -0.29 2.41 4.77 0.47 -4.96 117.00 119.24 1j41 n LEU 113 Ca -0.15 -5.20 0.02 0.00 -0.03 0.00 0.00 56.01 50.65 1j41 n LEU 113 Cb 0.74 0.12 0.16 0.00 -2.33 0.00 0.00 43.42 42.11 1j41 n LEU 113 CO 0.30 2.22 1.14 1.55 -1.33 0.00 0.00 177.39 181.27 1j41 h PRO 114 N 3.43 0.77 -0.18 3.23 0.13 -1.80 -0.70 132.00 136.89 1j41 h PRO 114 Ca 0.12 -0.05 -0.11 0.00 -0.87 0.00 0.00 66.00 65.09 1j41 h PRO 114 Cb 0.77 -0.17 -0.01 0.00 0.13 0.00 0.00 31.00 31.71 1j41 h PRO 114 CO 0.64 0.51 -0.37 0.00 -0.23 0.00 0.00 178.00 178.55 1j41 h ALA 115 N 1.44 1.03 0.00 -0.56 0.00 -1.93 -3.16 119.26 116.08 1j41 h ALA 115 Ca 0.38 -0.40 -0.21 0.00 0.00 0.00 0.00 54.91 54.68 1j41 h ALA 115 Cb 0.33 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 1j41 h ALA 115 CO -0.23 0.60 -1.07 0.93 0.00 0.00 0.00 179.25 179.47 1j41 h GLU 116 N 0.33 0.00 -2.99 0.00 4.39 -1.86 -3.38 114.58 111.07 1j41 h GLU 116 Ca 0.04 0.00 -0.68 0.00 0.34 0.00 0.00 59.36 59.06 1j41 h GLU 116 Cb 0.80 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.46 1j41 h GLU 116 CO 0.06 0.85 3.67 0.34 -1.16 0.00 0.00 179.01 182.78 1j41 n PHE 117 N -3.28 2.48 -1.63 4.33 7.35 -0.31 -4.74 117.46 121.65 1j41 n PHE 117 Ca -0.03 -3.06 -0.30 0.00 -0.76 0.00 0.00 57.45 53.30 1j41 n PHE 117 Cb 0.94 -2.42 0.09 0.00 0.35 0.00 0.00 39.48 38.43 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 1.80 2.99 0.26 -2.13 -4.23 -1.26 -4.77 115.64 108.30 1j41 s THR 118 Ca 0.67 0.32 -0.03 0.00 -1.18 0.00 0.00 61.69 61.48 1j41 s THR 118 Cb 0.18 -3.13 0.24 0.00 1.34 0.00 0.00 72.50 71.14 1j41 s THR 118 CO -0.06 -0.42 1.84 -0.65 -0.54 0.00 0.00 174.62 174.79 1j41 h PRO 119 N -1.04 0.94 -0.55 3.99 0.11 -1.98 0.36 132.00 133.83 1j41 h PRO 119 Ca -0.47 -0.06 -0.09 0.00 0.11 0.00 0.00 66.00 65.49 1j41 h PRO 119 Cb 1.27 -0.21 -0.02 0.00 0.11 0.00 0.00 31.00 32.15 1j41 h PRO 119 CO 0.61 0.62 -0.02 0.00 -0.21 0.00 0.00 178.00 178.99 1j41 h ALA 120 N 1.47 0.92 -0.24 -0.75 0.00 -1.96 -1.41 119.26 117.29 1j41 h ALA 120 Ca 0.43 -0.30 -0.13 0.00 0.00 0.00 0.00 54.91 54.90 1j41 h ALA 120 Cb 0.31 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.89 1j41 h ALA 120 CO -0.22 0.64 -0.36 0.28 0.00 0.00 0.00 179.25 179.59 1j41 h VAL 121 N 0.87 1.31 -0.49 0.00 2.07 -1.73 -2.10 116.25 116.19 1j41 h VAL 121 Ca 0.16 -1.56 0.09 0.00 0.82 0.00 0.00 66.70 66.21 1j41 h VAL 121 Cb 0.55 1.73 -0.08 0.00 -1.52 0.00 0.00 31.29 31.97 1j41 h VAL 121 CO 0.03 0.49 0.02 -0.74 0.02 0.00 0.00 177.57 177.39 1j41 h HIS 122 N 0.39 -0.00 -0.39 1.57 6.17 -0.86 0.13 115.15 122.16 1j41 h HIS 122 Ca 0.02 0.03 0.02 0.00 0.71 0.00 0.00 60.37 61.16 1j41 h HIS 122 Cb 0.95 0.08 -0.03 0.00 2.52 0.00 0.00 27.41 30.93 1j41 h HIS 122 CO 0.08 -0.09 0.22 0.00 0.71 0.00 0.00 177.93 178.85 1j41 h ALA 123 N 1.42 0.49 -0.54 5.26 0.00 -1.06 -0.58 119.26 124.25 1j41 h ALA 123 Ca 0.24 -0.00 -0.06 0.00 0.00 0.00 0.00 54.91 55.09 1j41 h ALA 123 Cb 0.36 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 1j41 h ALA 123 CO -0.39 -0.12 0.10 0.77 0.00 0.00 0.00 179.25 179.60 1j41 h SER 124 N 0.45 0.86 -0.76 0.00 0.02 -0.80 -1.67 113.55 111.65 1j41 h SER 124 Ca 0.16 -0.26 -0.03 0.00 -0.84 0.00 0.00 61.79 60.83 1j41 h SER 124 Cb 0.02 -0.23 -0.03 0.00 0.14 0.00 0.00 62.40 62.30 1j41 h SER 124 CO -0.08 0.90 0.37 -0.07 -1.14 0.00 0.00 176.83 176.80 1j41 h LEU 125 N 0.79 0.99 -0.39 5.07 3.38 -0.51 0.23 115.31 124.87 1j41 h LEU 125 Ca 0.17 -0.13 -0.06 0.00 0.09 0.00 0.00 57.88 57.95 1j41 h LEU 125 Cb 0.40 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 1j41 h LEU 125 CO 0.01 0.84 0.02 -0.78 0.09 0.00 0.00 178.44 178.62 1j41 h ASP 126 N 1.07 0.65 -0.68 -0.43 3.58 -0.86 -0.52 116.42 119.23 1j41 h ASP 126 Ca 0.26 -0.29 0.03 0.00 0.42 0.00 0.00 57.03 57.45 1j41 h ASP 126 Cb 0.11 -0.18 -0.04 0.00 1.72 0.00 0.00 39.33 40.94 1j41 h ASP 126 CO -0.03 0.78 0.42 0.11 -2.88 0.00 0.00 179.24 177.64 1j41 h LYS 127 N 0.50 0.81 -0.01 0.28 1.57 -1.09 -0.73 116.57 117.91 1j41 h LYS 127 Ca 0.11 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.84 1j41 h LYS 127 Cb 0.44 -0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.56 1j41 h LYS 127 CO 0.02 0.53 0.00 0.35 -0.57 0.00 0.00 179.45 179.78 1j41 h PHE 128 N 0.83 0.01 -0.70 -1.35 3.57 -0.56 -0.30 116.94 118.44 1j41 h PHE 128 Ca 0.27 0.00 -0.05 0.00 3.53 0.00 0.00 57.97 61.72 1j41 h PHE 128 Cb 0.01 -0.00 -0.03 0.00 2.79 0.00 0.00 35.95 38.72 1j41 h PHE 128 CO -0.04 0.04 0.25 -0.07 -2.23 0.00 0.00 178.31 176.26 1j41 h LEU 129 N -0.03 0.98 -0.97 0.59 3.38 -0.96 -0.04 115.31 118.26 1j41 h LEU 129 Ca 0.00 -0.16 -0.05 0.00 0.09 0.00 0.00 57.88 57.76 1j41 h LEU 129 Cb 0.04 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.51 1j41 h LEU 129 CO -0.00 0.89 0.19 0.00 0.09 0.00 0.00 178.44 179.61 1j41 h ALA 130 N 1.24 1.17 -0.39 1.53 0.00 -0.98 -1.02 119.26 120.81 1j41 h ALA 130 Ca 0.23 -0.20 -0.10 0.00 0.00 0.00 0.00 54.91 54.84 1j41 h ALA 130 Cb 0.25 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1j41 h ALA 130 CO -0.01 0.58 -0.15 1.03 0.00 0.00 0.00 179.25 180.69 1j41 h SER 131 N 0.90 0.80 -0.41 0.00 0.87 -0.32 -0.30 113.55 115.09 1j41 h SER 131 Ca 0.20 -0.39 0.02 0.00 -1.23 0.00 0.00 61.79 60.39 1j41 h SER 131 Cb 0.27 -0.22 -0.03 0.00 -0.44 0.00 0.00 62.40 61.98 1j41 h SER 131 CO -0.01 1.01 0.24 0.58 -0.53 0.00 0.00 176.83 178.12 1j41 h VAL 132 N 0.59 1.04 -0.75 2.23 2.07 -0.90 -1.54 116.25 118.98 1j41 h VAL 132 Ca 0.09 -0.17 0.01 0.00 0.82 0.00 0.00 66.70 67.45 1j41 h VAL 132 Cb 0.69 0.51 -0.04 0.00 -1.52 0.00 0.00 31.29 30.94 1j41 h VAL 132 CO 0.05 0.09 0.50 0.28 0.02 0.00 0.00 177.57 178.51 1j41 h SER 133 N 0.48 0.86 -0.40 0.57 0.02 -0.98 -0.11 113.55 114.00 1j41 h SER 133 Ca 0.16 -0.02 0.02 0.00 -0.84 0.00 0.00 61.79 61.12 1j41 h SER 133 Cb 0.02 -0.22 -0.03 0.00 0.14 0.00 0.00 62.40 62.31 1j41 h SER 133 CO -0.08 0.63 0.21 0.74 -1.14 0.00 0.00 176.83 177.19 1j41 h THR 134 N 1.02 1.00 -0.30 -2.27 2.02 -0.76 -1.62 112.91 112.00 1j41 h THR 134 Ca 0.28 -0.15 0.02 0.00 0.77 0.00 0.00 66.41 67.32 1j41 h THR 134 Cb -0.12 0.53 -0.02 0.00 -1.74 0.00 0.00 68.15 66.80 1j41 h THR 134 CO -0.06 0.08 0.16 0.58 0.37 0.00 0.00 175.52 176.65 1j41 h VAL 135 N 0.43 1.01 0.00 3.16 2.07 -0.64 -1.95 116.25 120.33 1j41 h VAL 135 Ca 0.16 -0.12 -0.00 0.00 0.82 0.00 0.00 66.70 67.56 1j41 h VAL 135 Cb 0.05 0.64 -0.00 0.00 -1.52 0.00 0.00 31.29 30.46 1j41 h VAL 135 CO -0.10 0.06 -0.02 -0.07 0.02 0.00 0.00 177.57 177.47 1j41 h LEU 136 N 0.34 0.00 -2.45 2.57 3.38 -0.59 -2.28 115.31 116.28 1j41 h LEU 136 Ca 0.12 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.09 1j41 h LEU 136 Cb 0.02 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.77 1j41 h LEU 136 CO -0.07 0.02 0.00 0.35 0.09 0.00 0.00 178.44 178.83 1j41 n THR 137 N -3.15 0.69 0.28 0.22 -2.24 -0.65 -4.42 114.28 105.00 1j41 n THR 137 Ca -0.01 -0.84 0.16 0.00 -2.27 0.00 0.00 64.05 61.09 1j41 n THR 137 Cb 0.22 0.76 0.60 0.00 -2.10 0.00 0.00 70.33 69.80 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 2.84 0.00 -0.28 3.42 4.64 -0.74 -3.20 113.55 120.22 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 0.76 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.85 1j41 h SER 138 CO 0.00 0.00 0.00 0.29 -0.87 0.00 0.00 176.83 176.25 1j41 n LYS 139 N -3.06 2.89 0.04 4.77 5.02 -1.26 -4.71 118.16 121.85 1j41 n LYS 139 Ca 0.01 -2.58 0.01 0.00 -2.02 0.00 0.00 58.31 53.73 1j41 n LYS 139 Cb 0.34 -1.65 0.33 0.00 -0.02 0.00 0.00 35.03 34.03 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 1.82 0.44 0.00 2.13 -1.99 -1.87 -3.46 116.97 114.05 1j41 h TYR 140 Ca 0.00 -0.04 0.00 0.00 2.00 0.00 0.00 58.73 60.69 1j41 h TYR 140 Cb 1.21 -0.13 0.00 0.00 2.00 0.00 0.00 36.73 39.81 1j41 h TYR 140 CO 0.40 0.47 0.00 2.89 -0.00 0.00 0.00 178.16 181.92