#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 4.31 0.77 7.52 1.43 -1.26 -5.05 118.68 126.40 1j41 s LEU 2 Ca 0.00 1.36 -0.12 0.00 -1.03 0.00 0.00 54.13 54.34 1j41 s LEU 2 Cb 0.00 -3.29 0.05 0.00 0.03 0.00 0.00 46.19 42.98 1j41 s LEU 2 CO 0.00 -0.22 1.11 -0.94 0.23 0.00 0.00 176.35 176.53 1j41 s SER 3 N 0.94 4.81 0.25 2.29 1.04 -1.26 -4.86 113.70 116.92 1j41 s SER 3 Ca 0.43 1.12 -0.03 0.00 0.48 0.00 0.00 55.95 57.95 1j41 s SER 3 Cb -0.19 -1.83 0.49 0.00 0.10 0.00 0.00 66.02 64.59 1j41 s SER 3 CO 0.20 -1.74 1.75 -0.65 0.98 0.00 0.00 173.24 173.78 1j41 h PRO 4 N -0.94 0.54 -0.61 4.02 0.11 -2.00 -1.51 132.00 131.61 1j41 h PRO 4 Ca -0.46 -0.03 -0.08 0.00 0.11 0.00 0.00 66.00 65.54 1j41 h PRO 4 Cb 1.28 -0.12 -0.02 0.00 0.11 0.00 0.00 31.00 32.24 1j41 h PRO 4 CO 0.62 0.36 0.08 0.00 -0.21 0.00 0.00 178.00 178.85 1j41 h ALA 5 N 1.54 0.81 -0.48 -0.75 0.00 -1.99 -1.29 119.26 117.10 1j41 h ALA 5 Ca 0.43 -0.27 0.07 0.00 0.00 0.00 0.00 54.91 55.14 1j41 h ALA 5 Cb 0.61 -0.23 -0.06 0.00 0.00 0.00 0.00 17.79 18.12 1j41 h ALA 5 CO -0.37 0.59 0.16 -0.44 0.00 0.00 0.00 179.25 179.19 1j41 h ASP 6 N 0.93 0.14 -0.49 0.00 3.32 -1.73 0.70 116.42 119.29 1j41 h ASP 6 Ca 0.18 0.06 -0.09 0.00 0.02 0.00 0.00 57.03 57.20 1j41 h ASP 6 Cb 0.46 0.06 -0.02 0.00 0.22 0.00 0.00 39.33 40.05 1j41 h ASP 6 CO 0.02 0.11 -0.07 0.11 -1.72 0.00 0.00 179.24 177.69 1j41 h LYS 7 N 0.32 0.90 -0.36 3.56 1.57 -1.03 0.82 116.57 122.36 1j41 h LYS 7 Ca 0.23 -0.32 0.05 0.00 -1.87 0.00 0.00 60.65 58.74 1j41 h LYS 7 Cb 0.26 -0.06 -0.04 0.00 0.08 0.00 0.00 32.23 32.46 1j41 h LYS 7 CO -0.25 0.97 0.10 1.15 -0.57 0.00 0.00 179.45 180.85 1j41 h THR 8 N 0.76 0.86 -0.61 -0.16 2.02 -0.98 -0.57 112.91 114.24 1j41 h THR 8 Ca 0.13 -0.08 -0.03 0.00 0.77 0.00 0.00 66.41 67.19 1j41 h THR 8 Cb 0.60 0.60 -0.03 0.00 -1.74 0.00 0.00 68.15 67.59 1j41 h THR 8 CO 0.04 0.04 0.25 0.78 0.37 0.00 0.00 175.52 177.00 1j41 h ASN 9 N 0.24 0.83 -0.26 4.18 -0.26 -0.41 -0.47 115.58 119.43 1j41 h ASN 9 Ca 0.17 -0.16 -0.09 0.00 -0.56 0.00 0.00 56.30 55.65 1j41 h ASN 9 Cb 0.16 -0.21 -0.01 0.00 -1.06 0.00 0.00 38.32 37.20 1j41 h ASN 9 CO -0.19 0.77 -0.17 0.58 -1.06 0.00 0.00 177.43 177.35 1j41 h VAL 10 N 0.84 1.31 -0.78 2.81 2.07 -0.72 -0.99 116.25 120.78 1j41 h VAL 10 Ca 0.20 -1.30 -0.01 0.00 0.82 0.00 0.00 66.70 66.42 1j41 h VAL 10 Cb 0.19 1.58 -0.04 0.00 -1.52 0.00 0.00 31.29 31.50 1j41 h VAL 10 CO -0.02 0.41 0.46 0.11 0.02 0.00 0.00 177.57 178.55 1j41 h LYS 11 N 0.30 1.07 -0.27 1.57 1.57 -0.98 -0.15 116.57 119.68 1j41 h LYS 11 Ca 0.05 -0.11 -0.05 0.00 -1.87 0.00 0.00 60.65 58.68 1j41 h LYS 11 Cb 0.71 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.79 1j41 h LYS 11 CO 0.05 0.77 -0.02 0.00 -0.57 0.00 0.00 179.45 179.68 1j41 h ALA 12 N 1.24 0.36 -0.11 3.86 0.00 -0.96 -0.46 119.26 123.20 1j41 h ALA 12 Ca 0.28 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.92 1j41 h ALA 12 Cb -0.02 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.67 1j41 h ALA 12 CO -0.05 0.12 -0.04 0.00 0.00 0.00 0.00 179.25 179.28 1j41 h ALA 13 N 0.81 0.15 -0.12 0.00 0.00 -0.99 -0.93 119.26 118.17 1j41 h ALA 13 Ca 0.07 -0.24 -0.10 0.00 0.00 0.00 0.00 54.91 54.64 1j41 h ALA 13 Cb 0.45 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1j41 h ALA 13 CO 0.02 -0.09 -0.39 2.35 0.00 0.00 0.00 179.25 181.14 1j41 h TRP 14 N -0.13 0.31 -0.81 0.00 2.91 -1.09 -1.35 115.95 115.79 1j41 h TRP 14 Ca 0.03 -0.08 -0.04 0.00 1.13 0.00 0.00 58.89 59.93 1j41 h TRP 14 Cb 0.48 -0.07 -0.04 0.00 -0.51 0.00 0.00 29.16 29.03 1j41 h TRP 14 CO 0.06 0.62 0.35 0.78 -1.03 0.00 0.00 178.44 179.22 1j41 h GLY 15 N 1.18 1.27 1.18 2.65 0.00 -0.98 -2.24 103.07 106.14 1j41 h GLY 15 Ca 0.02 -0.67 -0.08 0.00 0.00 0.00 0.00 47.33 46.60 1j41 h GLY 15 CO 0.06 0.63 0.04 1.70 0.00 0.00 0.00 176.54 178.98 1j41 h LYS 16 N 1.16 0.99 -0.57 4.80 1.63 -0.63 -2.34 116.57 121.60 1j41 h LYS 16 Ca 0.27 -0.28 0.11 0.00 -0.85 0.00 0.00 60.65 59.91 1j41 h LYS 16 Cb 0.17 -0.11 -0.09 0.00 -0.60 0.00 0.00 32.23 31.61 1j41 h LYS 16 CO -0.03 0.95 0.06 0.28 -3.45 0.00 0.00 179.45 177.26 1j41 h VAL 17 N 0.92 0.60 0.00 2.00 2.07 -0.93 -3.44 116.25 117.46 1j41 h VAL 17 Ca 0.18 -0.06 0.00 0.00 0.82 0.00 0.00 66.70 67.63 1j41 h VAL 17 Cb 0.47 0.40 0.00 0.00 -1.52 0.00 0.00 31.29 30.64 1j41 h VAL 17 CO 0.02 0.03 0.00 0.61 0.02 0.00 0.00 177.57 178.25 1j41 n GLY 18 N -1.33 3.55 0.18 2.17 0.00 -0.87 -1.04 105.19 107.85 1j41 n GLY 18 Ca 0.08 -0.07 0.13 0.00 0.00 0.00 0.00 46.02 46.16 1j41 n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1j41 h ALA 19 N -0.88 1.00 0.00 4.61 0.00 -1.87 -2.46 119.26 119.65 1j41 h ALA 19 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1j41 h ALA 19 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1j41 h ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 179.25 179.97 1j41 n HIS 20 N -2.40 0.00 -0.10 0.00 8.25 -0.21 -4.39 115.22 116.37 1j41 n HIS 20 Ca -0.01 0.00 -0.06 0.00 -0.26 0.00 0.00 57.72 57.39 1j41 n HIS 20 Cb 0.10 0.00 0.01 0.00 1.12 0.00 0.00 29.99 31.23 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 3.77 0.39 -0.39 -1.41 0.00 -1.59 0.47 119.26 120.50 1j41 h ALA 21 Ca 0.00 0.05 -0.05 0.00 0.00 0.00 0.00 54.91 54.92 1j41 h ALA 21 Cb 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 1j41 h ALA 21 CO 0.00 -0.30 0.07 0.78 0.00 0.00 0.00 179.25 179.79 1j41 h GLY 22 N 0.23 0.70 0.52 0.00 0.00 -1.84 -0.18 103.07 102.49 1j41 h GLY 22 Ca 0.16 -0.46 0.08 0.00 0.00 0.00 0.00 47.33 47.10 1j41 h GLY 22 CO -0.19 0.43 0.25 -2.09 0.00 0.00 0.00 176.54 174.94 1j41 h GLU 23 N 0.50 0.45 -0.03 4.80 4.81 -1.71 -1.55 114.58 121.84 1j41 h GLU 23 Ca 0.12 -0.03 -0.17 0.00 -0.13 0.00 0.00 59.36 59.15 1j41 h GLU 23 Cb 0.36 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.63 1j41 h GLU 23 CO 0.01 0.30 -0.74 1.88 -0.73 0.00 0.00 179.01 179.73 1j41 h TYR 24 N 0.46 0.27 -0.50 0.92 0.05 -0.55 -0.47 116.97 117.16 1j41 h TYR 24 Ca 0.28 -0.13 -0.01 0.00 0.05 0.00 0.00 58.73 58.93 1j41 h TYR 24 Cb 0.29 -0.04 -0.02 0.00 1.01 0.00 0.00 36.73 37.97 1j41 h TYR 24 CO -0.14 0.86 0.28 0.78 -1.05 0.00 0.00 178.16 178.89 1j41 h GLY 25 N 1.70 0.74 1.06 3.88 0.00 -0.72 0.93 103.07 110.67 1j41 h GLY 25 Ca -0.02 -0.33 -0.11 0.00 0.00 0.00 0.00 47.33 46.87 1j41 h GLY 25 CO 0.11 0.32 -0.11 0.00 0.00 0.00 0.00 176.54 176.85 1j41 h ALA 26 N 1.12 0.69 -0.59 3.60 0.00 -1.08 -1.67 119.26 121.33 1j41 h ALA 26 Ca 0.18 -0.35 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 1j41 h ALA 26 Cb 0.04 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 1j41 h ALA 26 CO -0.03 0.60 0.35 1.49 0.00 0.00 0.00 179.25 181.66 1j41 h GLU 27 N 0.82 0.81 -0.49 0.00 4.81 -0.88 -0.56 114.58 119.09 1j41 h GLU 27 Ca 0.13 -0.08 0.03 0.00 -0.13 0.00 0.00 59.36 59.31 1j41 h GLU 27 Cb 0.67 -0.17 -0.04 0.00 0.63 0.00 0.00 28.75 29.85 1j41 h GLU 27 CO 0.05 0.59 0.27 0.00 -0.73 0.00 0.00 179.01 179.19 1j41 h ALA 28 N 1.17 0.63 -0.34 2.92 0.00 -0.59 0.31 119.26 123.37 1j41 h ALA 28 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.13 1j41 h ALA 28 Cb -0.00 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 1j41 h ALA 28 CO -0.04 -0.05 0.22 -0.07 0.00 0.00 0.00 179.25 179.31 1j41 h LEU 29 N 0.54 0.39 -0.28 0.00 3.38 -1.03 -0.11 115.31 118.21 1j41 h LEU 29 Ca 0.20 -0.02 0.03 0.00 0.09 0.00 0.00 57.88 58.19 1j41 h LEU 29 Cb 0.06 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 40.69 1j41 h LEU 29 CO -0.12 0.29 0.08 -0.08 0.09 0.00 0.00 178.44 178.71 1j41 h GLU 30 N 0.45 0.19 -0.92 1.13 4.81 -0.78 -0.17 114.58 119.29 1j41 h GLU 30 Ca 0.12 -0.01 0.06 0.00 -0.13 0.00 0.00 59.36 59.40 1j41 h GLU 30 Cb -0.04 -0.04 -0.06 0.00 0.63 0.00 0.00 28.75 29.23 1j41 h GLU 30 CO -0.03 0.13 0.58 0.00 -0.73 0.00 0.00 179.01 178.96 1j41 h ARG 31 N 0.20 1.03 -0.09 1.92 3.08 -0.64 -1.58 114.38 118.29 1j41 h ARG 31 Ca 0.13 -0.06 -0.00 0.00 0.07 0.00 0.00 59.98 60.11 1j41 h ARG 31 Cb 0.11 -0.23 -0.00 0.00 0.08 0.00 0.00 29.97 29.92 1j41 h ARG 31 CO -0.14 0.68 0.05 1.98 -1.07 0.00 0.00 179.97 181.46 1j41 h MET 32 N 1.06 0.13 -0.72 0.04 4.05 -0.35 0.10 114.93 119.23 1j41 h MET 32 Ca 0.40 -0.02 -0.02 0.00 -0.28 0.00 0.00 59.70 59.78 1j41 h MET 32 Cb 0.17 -0.02 -0.03 0.00 -0.80 0.00 0.00 31.60 30.91 1j41 h MET 32 CO -0.17 0.19 0.36 0.74 0.23 0.00 0.00 176.91 178.25 1j41 h PHE 33 N 0.03 1.00 -0.03 1.39 0.04 -0.66 0.14 116.94 118.85 1j41 h PHE 33 Ca 0.03 -0.03 -0.25 0.00 2.80 0.00 0.00 57.97 60.52 1j41 h PHE 33 Cb 0.10 -0.32 0.02 0.00 2.20 0.00 0.00 35.95 37.95 1j41 h PHE 33 CO -0.04 0.72 -0.98 -0.07 -0.60 0.00 0.00 178.31 177.35 1j41 h LEU 34 N 1.01 0.85 0.11 1.54 3.38 -1.23 -3.29 115.31 117.68 1j41 h LEU 34 Ca 0.25 -0.65 -0.27 0.00 0.09 0.00 0.00 57.88 57.30 1j41 h LEU 34 Cb 0.08 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.57 1j41 h LEU 34 CO -0.04 1.45 -1.21 0.28 0.09 0.00 0.00 178.44 179.02 1j41 h SER 35 N 0.39 0.37 -2.53 -0.43 0.02 -0.74 -3.40 113.55 107.23 1j41 h SER 35 Ca -0.11 -0.39 -0.60 0.00 -0.84 0.00 0.00 61.79 59.85 1j41 h SER 35 Cb 1.62 -0.12 -0.40 0.00 0.14 0.00 0.00 62.40 63.64 1j41 h SER 35 CO 0.19 1.31 -0.82 0.49 -1.14 0.00 0.00 176.83 176.85 1j41 n PHE 36 N -3.51 0.99 0.26 3.45 3.72 0.45 -5.00 117.46 117.83 1j41 n PHE 36 Ca -0.07 -3.76 0.18 0.00 -0.05 0.00 0.00 57.45 53.75 1j41 n PHE 36 Cb 1.01 -0.19 0.92 0.00 -0.94 0.00 0.00 39.48 40.28 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 5.18 0.00 0.00 -1.08 0.11 -1.75 -1.06 132.00 133.40 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 0.83 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.94 1j41 h PRO 37 CO 0.54 0.00 -0.03 1.79 -0.21 0.00 0.00 178.00 180.09 1j41 h THR 38 N 0.00 0.27 0.00 -1.15 1.35 -1.92 -1.87 112.91 109.59 1j41 h THR 38 Ca 0.05 -0.21 -0.01 0.00 -0.55 0.00 0.00 66.41 65.69 1j41 h THR 38 Cb 0.35 1.16 -0.00 0.00 -1.73 0.00 0.00 68.15 67.92 1j41 h THR 38 CO -0.00 0.03 -0.03 0.71 -0.25 0.00 0.00 175.52 175.98 1j41 h THR 39 N 0.00 0.12 0.00 6.82 1.35 -1.51 -2.38 112.91 117.31 1j41 h THR 39 Ca -0.00 -0.43 0.00 0.00 -0.55 0.00 0.00 66.41 65.43 1j41 h THR 39 Cb 0.15 1.38 0.00 0.00 -1.73 0.00 0.00 68.15 67.95 1j41 h THR 39 CO 0.00 0.03 0.00 0.11 -0.25 0.00 0.00 175.52 175.42 1j41 h LYS 40 N 0.00 0.00 0.00 4.72 1.57 -1.52 -2.90 116.57 118.45 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 0.38 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.69 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 -1.13 112.91 111.36 1j41 h THR 41 Ca 0.00 -0.04 0.00 0.00 -0.55 0.00 0.00 66.41 65.82 1j41 h THR 41 Cb 0.36 1.02 0.00 0.00 -1.73 0.00 0.00 68.15 67.80 1j41 h THR 41 CO 0.00 0.00 -0.21 -1.22 -0.25 0.00 0.00 175.52 173.84 1j41 n TYR 42 N -3.06 0.00 -2.57 4.73 4.01 -1.09 -4.32 117.16 114.85 1j41 n TYR 42 Ca -0.03 0.00 -0.17 0.00 -0.16 0.00 0.00 57.90 57.54 1j41 n TYR 42 Cb 0.09 -0.16 0.02 0.00 -0.31 0.00 0.00 39.34 38.98 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 -0.81 2.20 0.28 -0.72 3.01 -0.43 -4.88 117.46 116.12 1j41 n PHE 43 Ca 0.13 -2.92 0.15 0.00 1.01 0.00 0.00 57.45 55.81 1j41 n PHE 43 Cb 0.32 -0.24 0.80 0.00 -0.01 0.00 0.00 39.48 40.35 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 2.79 0.00 -0.17 -1.08 0.13 -1.75 -2.13 132.00 129.79 1j41 h PRO 44 Ca 0.09 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.22 1j41 h PRO 44 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 1j41 h PRO 44 CO 0.66 0.08 0.00 -2.39 -0.23 0.00 0.00 178.00 176.12 1j41 n HIS 45 N -3.54 0.22 -4.26 1.56 1.44 -1.26 -4.90 115.22 104.48 1j41 n HIS 45 Ca -0.02 -0.11 -0.33 0.00 -2.01 0.00 0.00 57.72 55.25 1j41 n HIS 45 Cb 0.21 0.00 -0.09 0.00 0.12 0.00 0.00 29.99 30.24 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 -1.78 3.12 -0.11 -1.40 0.40 -0.80 -5.07 117.98 112.33 1j41 s PHE 46 Ca 0.33 0.11 -0.29 0.00 -0.60 0.00 0.00 56.93 56.48 1j41 s PHE 46 Cb 0.18 -1.69 -0.03 0.00 0.51 0.00 0.00 43.02 41.99 1j41 s PHE 46 CO 0.27 0.48 1.40 0.34 0.70 0.00 0.00 175.22 178.41 1j41 s ASP 47 N -1.52 6.85 0.00 1.36 2.15 -1.26 -4.91 116.67 119.34 1j41 s ASP 47 Ca 0.19 1.90 0.19 0.00 0.43 0.00 0.00 52.55 55.27 1j41 s ASP 47 Cb -0.12 -2.54 0.11 0.00 -0.30 0.00 0.00 42.92 40.07 1j41 s ASP 47 CO 0.10 -0.81 1.06 0.18 -0.17 0.00 0.00 175.17 175.53 1j41 n LEU 48 N 6.66 2.36 -4.69 -1.34 4.77 -1.26 -4.37 117.00 119.14 1j41 n LEU 48 Ca 0.15 -0.93 -0.30 0.00 -0.03 0.00 0.00 56.01 54.90 1j41 n LEU 48 Cb 0.44 0.00 0.15 0.00 -2.33 0.00 0.00 43.42 41.68 1j41 n LEU 48 CO 0.58 0.42 0.65 -0.94 -1.33 0.00 0.00 177.39 176.77 1j41 s SER 49 N -1.75 3.12 0.31 -1.43 1.04 -1.26 -4.90 113.70 108.84 1j41 s SER 49 Ca 0.20 1.57 -0.29 0.00 0.48 0.00 0.00 55.95 57.91 1j41 s SER 49 Cb 0.16 -2.23 -0.12 0.00 0.10 0.00 0.00 66.02 63.92 1j41 s SER 49 CO 0.30 -2.87 1.43 1.57 0.98 0.00 0.00 173.24 174.65 1j41 n HIS 50 N -4.04 2.53 -0.76 5.02 -0.00 -1.26 -2.45 115.22 114.26 1j41 n HIS 50 Ca 0.07 0.43 0.00 0.00 0.46 0.00 0.00 57.72 58.68 1j41 n HIS 50 Cb 0.55 -2.49 0.00 0.00 -0.12 0.00 0.00 29.99 27.93 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 1.35 0.71 3.69 1.57 0.00 -1.26 -5.00 105.19 106.25 1j41 n GLY 51 Ca 0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 1j41 n GLY 51 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1j41 s SER 52 N -2.35 6.43 0.35 1.61 0.15 -1.02 -4.89 113.70 113.97 1j41 s SER 52 Ca 0.00 2.75 0.03 0.00 0.70 0.00 0.00 55.95 59.42 1j41 s SER 52 Cb 0.00 -2.56 0.65 0.00 -1.71 0.00 0.00 66.02 62.40 1j41 s SER 52 CO 0.00 -1.01 2.00 0.00 1.20 0.00 0.00 173.24 175.43 1j41 h ALA 53 N 8.88 1.57 -0.38 5.45 0.00 -1.91 0.66 119.26 133.53 1j41 h ALA 53 Ca -0.46 -0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.34 1j41 h ALA 53 Cb 1.22 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.75 1j41 h ALA 53 CO 0.95 0.39 -0.03 1.96 0.00 0.00 0.00 179.25 182.51 1j41 h GLN 54 N 0.85 0.69 -0.47 0.00 4.20 -1.90 0.11 115.11 118.59 1j41 h GLN 54 Ca 0.25 -0.24 -0.08 0.00 0.06 0.00 0.00 58.65 58.64 1j41 h GLN 54 Cb -0.05 -0.05 -0.02 0.00 0.30 0.00 0.00 27.48 27.66 1j41 h GLN 54 CO -0.06 0.81 -0.02 0.28 -0.67 0.00 0.00 178.83 179.17 1j41 h VAL 55 N 0.50 1.26 -0.45 -0.54 2.07 -1.67 -0.17 116.25 117.25 1j41 h VAL 55 Ca 0.10 -1.10 0.01 0.00 0.82 0.00 0.00 66.70 66.54 1j41 h VAL 55 Cb 0.52 1.04 -0.02 0.00 -1.52 0.00 0.00 31.29 31.30 1j41 h VAL 55 CO 0.03 0.38 0.29 0.11 0.02 0.00 0.00 177.57 178.39 1j41 h LYS 56 N 0.69 0.57 -0.64 1.57 1.57 -0.76 0.16 116.57 119.73 1j41 h LYS 56 Ca 0.13 -0.03 -0.05 0.00 -1.87 0.00 0.00 60.65 58.82 1j41 h LYS 56 Cb 0.54 -0.13 -0.03 0.00 0.08 0.00 0.00 32.23 32.69 1j41 h LYS 56 CO 0.03 0.38 0.19 0.78 -0.57 0.00 0.00 179.45 180.26 1j41 h GLY 57 N 0.59 1.08 1.07 3.86 0.00 -0.61 -1.94 103.07 107.11 1j41 h GLY 57 Ca 0.17 -0.65 -0.12 0.00 0.00 0.00 0.00 47.33 46.73 1j41 h GLY 57 CO -0.05 0.61 -0.20 0.84 0.00 0.00 0.00 176.54 177.74 1j41 h HIS 58 N 0.93 1.06 -0.92 5.60 -0.00 -0.77 -2.33 115.15 118.73 1j41 h HIS 58 Ca 0.21 -0.26 0.08 0.00 -0.00 0.00 0.00 60.37 60.40 1j41 h HIS 58 Cb 0.31 -0.25 -0.06 0.00 -0.00 0.00 0.00 27.41 27.41 1j41 h HIS 58 CO 0.02 1.06 0.59 0.78 -0.00 0.00 0.00 177.93 180.38 1j41 h GLY 59 N 0.76 1.35 1.03 5.26 0.00 -0.47 -0.50 103.07 110.50 1j41 h GLY 59 Ca 0.10 -0.40 -0.07 0.00 0.00 0.00 0.00 47.33 46.96 1j41 h GLY 59 CO 0.06 0.25 0.07 1.70 0.00 0.00 0.00 176.54 178.63 1j41 h LYS 60 N 0.98 0.98 -0.36 4.80 1.63 -1.08 -0.20 116.57 123.32 1j41 h LYS 60 Ca 0.41 -0.28 -0.01 0.00 -0.85 0.00 0.00 60.65 59.93 1j41 h LYS 60 Cb 0.31 -0.11 -0.02 0.00 -0.60 0.00 0.00 32.23 31.81 1j41 h LYS 60 CO -0.17 0.94 0.18 0.87 -3.45 0.00 0.00 179.45 177.82 1j41 h LYS 61 N 0.87 0.51 -0.06 1.90 1.57 -0.77 0.84 116.57 121.43 1j41 h LYS 61 Ca 0.17 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.89 1j41 h LYS 61 Cb 0.45 -0.09 -0.00 0.00 0.08 0.00 0.00 32.23 32.66 1j41 h LYS 61 CO 0.02 0.44 0.03 0.28 -0.57 0.00 0.00 179.45 179.65 1j41 h VAL 62 N 0.44 1.07 -0.68 0.50 2.07 -1.02 -1.06 116.25 117.57 1j41 h VAL 62 Ca 0.12 -0.20 -0.01 0.00 0.82 0.00 0.00 66.70 67.43 1j41 h VAL 62 Cb 0.09 1.10 -0.03 0.00 -1.52 0.00 0.00 31.29 30.93 1j41 h VAL 62 CO -0.02 0.06 0.39 0.00 0.02 0.00 0.00 177.57 178.03 1j41 h ALA 63 N 0.95 0.87 -0.36 1.67 0.00 -0.90 -1.49 119.26 120.00 1j41 h ALA 63 Ca 0.02 -0.09 -0.07 0.00 0.00 0.00 0.00 54.91 54.77 1j41 h ALA 63 Cb 0.07 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1j41 h ALA 63 CO -0.00 0.37 -0.05 -0.44 0.00 0.00 0.00 179.25 179.12 1j41 h ASP 64 N 0.93 0.57 -0.61 0.00 3.32 -0.61 0.28 116.42 120.29 1j41 h ASP 64 Ca 0.24 -0.13 -0.06 0.00 0.02 0.00 0.00 57.03 57.10 1j41 h ASP 64 Cb 0.00 -0.15 -0.03 0.00 0.22 0.00 0.00 39.33 39.38 1j41 h ASP 64 CO -0.04 0.67 0.15 0.00 -1.72 0.00 0.00 179.24 178.30 1j41 h ALA 65 N 1.39 1.06 -0.51 3.45 0.00 -0.65 -0.86 119.26 123.14 1j41 h ALA 65 Ca 0.11 -0.23 -0.11 0.00 0.00 0.00 0.00 54.91 54.67 1j41 h ALA 65 Cb 0.44 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 1j41 h ALA 65 CO 0.02 0.62 -0.13 -0.07 0.00 0.00 0.00 179.25 179.69 1j41 h LEU 66 N 0.96 0.98 -0.71 0.00 3.38 -0.50 -0.83 115.31 118.58 1j41 h LEU 66 Ca 0.20 -0.33 -0.00 0.00 0.09 0.00 0.00 57.88 57.84 1j41 h LEU 66 Cb 0.35 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.80 1j41 h LEU 66 CO 0.00 1.11 0.43 0.74 0.09 0.00 0.00 178.44 180.81 1j41 h THR 67 N 0.86 1.20 -0.76 0.22 2.02 -0.65 -0.14 112.91 115.67 1j41 h THR 67 Ca 0.13 -0.45 -0.06 0.00 0.77 0.00 0.00 66.41 66.80 1j41 h THR 67 Cb 0.69 0.21 -0.03 0.00 -1.74 0.00 0.00 68.15 67.28 1j41 h THR 67 CO 0.05 0.21 0.25 -1.13 0.37 0.00 0.00 175.52 175.27 1j41 h ASN 68 N 0.97 1.09 -0.75 4.18 -1.24 -0.97 -0.80 115.58 118.06 1j41 h ASN 68 Ca 0.26 -0.20 -0.03 0.00 0.71 0.00 0.00 56.30 57.03 1j41 h ASN 68 Cb -0.03 -0.29 -0.03 0.00 0.73 0.00 0.00 38.32 38.70 1j41 h ASN 68 CO -0.05 1.00 0.34 0.00 -1.29 0.00 0.00 177.43 177.44 1j41 h ALA 69 N 1.13 0.97 -0.71 1.57 0.00 -0.49 -0.96 119.26 120.78 1j41 h ALA 69 Ca 0.25 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 1j41 h ALA 69 Cb 0.29 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 1j41 h ALA 69 CO -0.01 0.56 0.31 0.28 0.00 0.00 0.00 179.25 180.38 1j41 h VAL 70 N 1.07 1.24 0.00 0.00 2.07 -0.77 -0.27 116.25 119.60 1j41 h VAL 70 Ca 0.26 -0.73 -0.04 0.00 0.82 0.00 0.00 66.70 67.01 1j41 h VAL 70 Cb 0.15 0.40 -0.01 0.00 -1.52 0.00 0.00 31.29 30.32 1j41 h VAL 70 CO -0.03 0.30 -0.18 0.00 0.02 0.00 0.00 177.57 177.68 1j41 h ALA 71 N 1.14 1.59 -1.06 1.67 0.00 -0.65 -2.92 119.26 119.04 1j41 h ALA 71 Ca 0.24 -0.16 -0.57 0.00 0.00 0.00 0.00 54.91 54.42 1j41 h ALA 71 Cb 0.17 -0.03 -0.43 0.00 0.00 0.00 0.00 17.79 17.51 1j41 h ALA 71 CO -0.02 0.22 -0.78 0.72 0.00 0.00 0.00 179.25 179.38 1j41 n HIS 72 N -4.16 3.02 0.32 0.00 8.25 -0.41 -4.87 115.22 117.36 1j41 n HIS 72 Ca -0.02 -2.59 0.19 0.00 -0.26 0.00 0.00 57.72 55.04 1j41 n HIS 72 Cb 0.25 -0.23 1.05 0.00 1.12 0.00 0.00 29.99 32.17 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 2.35 0.20 -0.39 1.59 3.04 -0.86 0.96 116.25 123.15 1j41 h VAL 73 Ca 0.34 -0.10 0.00 0.00 -1.01 0.00 0.00 66.70 65.93 1j41 h VAL 73 Cb 1.29 1.08 0.00 0.00 -2.01 0.00 0.00 31.29 31.64 1j41 h VAL 73 CO 0.79 0.01 0.00 0.47 -1.01 0.00 0.00 177.57 177.84 1j41 n ASP 74 N -3.35 2.96 -2.59 3.17 8.00 -1.26 -4.33 116.55 119.14 1j41 n ASP 74 Ca -0.03 -1.93 -0.00 0.00 0.71 0.00 0.00 54.79 53.54 1j41 n ASP 74 Cb 0.11 -0.25 0.06 0.00 -0.02 0.00 0.00 41.12 41.02 1j41 n ASP 74 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1j41 n ASP 75 N 1.15 0.72 -0.35 -2.24 2.03 0.30 -4.99 116.55 113.18 1j41 n ASP 75 Ca 0.19 -2.06 -0.03 0.00 0.52 0.00 0.00 54.79 53.41 1j41 n ASP 75 Cb 0.51 -0.16 0.10 0.00 -0.72 0.00 0.00 41.12 40.85 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 1.97 1.21 -0.77 -0.67 2.86 -1.68 -0.61 114.93 117.25 1j41 h MET 76 Ca -0.24 -0.07 0.12 0.00 -2.06 0.00 0.00 59.70 57.45 1j41 h MET 76 Cb 1.35 -0.27 -0.05 0.00 0.06 0.00 0.00 31.60 32.68 1j41 h MET 76 CO 0.07 0.80 0.50 -1.35 1.06 0.00 0.00 176.91 177.99 1j41 h PRO 77 N 1.25 0.54 0.12 -0.22 0.11 -1.94 -0.64 132.00 131.23 1j41 h PRO 77 Ca 0.34 -0.03 -0.29 0.00 0.11 0.00 0.00 66.00 66.13 1j41 h PRO 77 Cb -0.13 -0.12 -0.00 0.00 0.11 0.00 0.00 31.00 30.86 1j41 h PRO 77 CO -0.08 0.36 -1.50 -0.91 -0.21 0.00 0.00 178.00 175.66 1j41 h ASN 78 N 0.56 0.41 -0.33 -2.05 2.35 -1.79 -3.05 115.58 111.67 1j41 h ASN 78 Ca 0.37 -0.86 0.03 0.00 -0.55 0.00 0.00 56.30 55.28 1j41 h ASN 78 Cb 0.66 -0.13 -0.02 0.00 0.05 0.00 0.00 38.32 38.88 1j41 h ASN 78 CO -0.13 1.66 0.22 0.00 -1.65 0.00 0.00 177.43 177.53 1j41 h ALA 79 N -0.03 1.88 -0.67 -0.83 0.00 -0.99 -2.15 119.26 116.47 1j41 h ALA 79 Ca -0.32 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.57 1j41 h ALA 79 Cb 1.82 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.51 1j41 h ALA 79 CO 0.07 0.08 0.00 1.28 0.00 0.00 0.00 179.25 180.68 1j41 n LEU 80 N -4.49 4.44 -0.13 0.00 4.77 -0.26 -4.71 117.00 116.63 1j41 n LEU 80 Ca 0.03 -2.29 -0.08 0.00 -0.03 0.00 0.00 56.01 53.64 1j41 n LEU 80 Cb 0.15 -0.54 0.00 0.00 -2.33 0.00 0.00 43.42 40.70 1j41 n LEU 80 CO 0.35 0.87 1.04 -1.28 -1.33 0.00 0.00 177.39 177.03 1j41 h SER 81 N 4.08 0.49 -0.65 -1.43 0.87 -1.27 0.16 113.55 115.80 1j41 h SER 81 Ca 0.00 -0.03 -0.07 0.00 -1.23 0.00 0.00 61.79 60.46 1j41 h SER 81 Cb 1.28 -0.12 -0.03 0.00 -0.44 0.00 0.00 62.40 63.09 1j41 h SER 81 CO 0.15 0.37 0.12 0.00 -0.53 0.00 0.00 176.83 176.94 1j41 h ALA 82 N 1.14 0.97 -0.43 6.23 0.00 -1.84 -0.52 119.26 124.80 1j41 h ALA 82 Ca 0.15 -0.26 -0.09 0.00 0.00 0.00 0.00 54.91 54.71 1j41 h ALA 82 Cb -0.04 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 1j41 h ALA 82 CO -0.03 0.65 -0.08 1.25 0.00 0.00 0.00 179.25 181.04 1j41 h LEU 83 N 1.01 0.82 -1.38 0.00 5.85 -1.77 -1.72 115.31 118.11 1j41 h LEU 83 Ca 0.20 -0.35 -0.05 0.00 0.84 0.00 0.00 57.88 58.53 1j41 h LEU 83 Cb 0.41 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.21 1j41 h LEU 83 CO 0.01 0.98 -0.07 -1.28 -0.34 0.00 0.00 178.44 177.74 1j41 h SER 84 N 0.64 0.30 -0.54 1.25 0.87 -0.45 -0.54 113.55 115.08 1j41 h SER 84 Ca 0.11 -0.06 -0.03 0.00 -1.23 0.00 0.00 61.79 60.58 1j41 h SER 84 Cb 0.61 -0.08 -0.02 0.00 -0.44 0.00 0.00 62.40 62.47 1j41 h SER 84 CO 0.04 0.42 0.21 0.44 -0.53 0.00 0.00 176.83 177.40 1j41 h ASP 85 N 0.31 0.76 -0.51 6.23 3.32 -0.72 -1.29 116.42 124.52 1j41 h ASP 85 Ca 0.07 -0.18 -0.06 0.00 0.02 0.00 0.00 57.03 56.88 1j41 h ASP 85 Cb 0.33 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.66 1j41 h ASP 85 CO 0.02 0.73 0.07 0.25 -1.72 0.00 0.00 179.24 178.59 1j41 h LEU 86 N 0.74 0.82 -0.45 1.55 5.85 -0.70 -1.07 115.31 122.05 1j41 h LEU 86 Ca 0.18 -0.27 -0.01 0.00 0.84 0.00 0.00 57.88 58.63 1j41 h LEU 86 Cb 0.22 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.01 1j41 h LEU 86 CO -0.01 0.87 0.25 0.45 -0.34 0.00 0.00 178.44 179.67 1j41 h HIS 87 N 0.73 0.62 -0.13 1.25 3.86 -0.98 0.21 115.15 120.71 1j41 h HIS 87 Ca 0.15 -0.01 -0.13 0.00 -1.16 0.00 0.00 60.37 59.22 1j41 h HIS 87 Cb 0.41 -0.20 -0.01 0.00 1.06 0.00 0.00 27.41 28.67 1j41 h HIS 87 CO 0.03 0.46 -0.49 0.00 0.86 0.00 0.00 177.93 178.79 1j41 h ALA 88 N 1.10 0.92 0.00 2.45 0.00 -1.00 0.12 119.26 122.86 1j41 h ALA 88 Ca 0.16 -0.47 -0.03 0.00 0.00 0.00 0.00 54.91 54.56 1j41 h ALA 88 Cb 0.04 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1j41 h ALA 88 CO -0.03 0.66 -1.78 0.72 0.00 0.00 0.00 179.25 178.82 1j41 n HIS 89 N -3.96 0.00 0.04 0.00 8.25 -0.43 -4.70 115.22 114.42 1j41 n HIS 89 Ca -0.02 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.44 1j41 n HIS 89 Cb 0.55 -0.42 0.00 0.00 1.12 0.00 0.00 29.99 31.24 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 -2.12 0.00 -0.01 -0.41 4.81 -0.02 -4.92 118.16 115.49 1j41 n LYS 90 Ca -0.06 0.00 -0.12 0.00 -0.87 0.00 0.00 58.31 57.26 1j41 n LYS 90 Cb 0.49 -0.35 -0.08 0.00 0.02 0.00 0.00 35.03 35.10 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 0.06 -0.93 3.14 3.38 -1.36 -3.47 115.31 116.12 1j41 h LEU 91 Ca 0.00 -0.30 -0.41 0.00 0.09 0.00 0.00 57.88 57.26 1j41 h LEU 91 Cb 0.00 -0.02 0.10 0.00 0.09 0.00 0.00 40.66 40.84 1j41 h LEU 91 CO 0.00 0.34 -0.70 0.54 0.09 0.00 0.00 178.44 178.71 1j41 n ARG 92 N -4.91 -7.39 -2.38 1.13 1.74 0.43 -4.93 116.66 100.34 1j41 n ARG 92 Ca -0.07 0.78 -0.42 0.00 -0.77 0.00 0.00 57.85 57.37 1j41 n ARG 92 Cb 0.17 -5.80 -0.03 0.00 -1.02 0.00 0.00 32.46 25.79 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 -3.32 3.88 0.33 1.55 1.01 -1.26 -4.97 120.40 117.61 1j41 s VAL 93 Ca 0.57 1.37 -0.29 0.00 0.00 0.00 0.00 61.98 63.63 1j41 s VAL 93 Cb -0.26 -3.88 -0.12 0.00 0.00 0.00 0.00 36.38 32.13 1j41 s VAL 93 CO 0.75 0.12 1.44 -0.67 0.00 0.00 0.00 175.10 176.74 1j41 n ASP 94 N 3.82 3.36 -0.19 3.32 -0.08 -1.26 -4.85 116.55 120.66 1j41 n ASP 94 Ca 0.09 1.19 0.30 0.00 -1.51 0.00 0.00 54.79 54.86 1j41 n ASP 94 Cb 0.46 -1.55 0.72 0.00 2.34 0.00 0.00 41.12 43.09 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 3.41 0.00 -0.23 -0.67 0.11 -1.99 -1.75 132.00 130.88 1j41 h PRO 95 Ca -0.48 0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.63 1j41 h PRO 95 Cb 1.26 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.35 1j41 h PRO 95 CO 0.69 0.00 0.12 -0.39 -0.21 0.00 0.00 178.00 178.20 1j41 h VAL 96 N 0.00 1.08 0.00 3.15 -1.51 -2.02 -2.14 116.25 114.81 1j41 h VAL 96 Ca 0.44 -0.22 -0.04 0.00 -1.23 0.00 0.00 66.70 65.65 1j41 h VAL 96 Cb 1.86 0.78 -0.01 0.00 -2.13 0.00 0.00 31.29 31.80 1j41 h VAL 96 CO -0.00 0.09 -0.21 0.78 -1.23 0.00 0.00 177.57 176.99 1j41 h ASN 97 N 0.31 0.00 -0.53 4.19 4.21 -1.67 -2.23 115.58 119.86 1j41 h ASN 97 Ca 0.08 0.00 -0.07 0.00 1.21 0.00 0.00 56.30 57.52 1j41 h ASN 97 Cb 0.03 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.20 1j41 h ASN 97 CO -0.01 0.21 0.06 -0.26 -1.29 0.00 0.00 177.43 176.14 1j41 h PHE 98 N 0.00 1.00 -0.56 1.19 -1.00 -1.54 -1.06 116.94 114.96 1j41 h PHE 98 Ca -0.00 -0.13 -0.03 0.00 2.81 0.00 0.00 57.97 60.62 1j41 h PHE 98 Cb 0.55 -0.28 -0.03 0.00 3.61 0.00 0.00 35.95 39.80 1j41 h PHE 98 CO 0.00 0.87 0.25 0.87 -1.61 0.00 0.00 178.31 178.69 1j41 h LYS 99 N 0.88 0.80 -0.21 1.51 1.57 -1.48 0.27 116.57 119.92 1j41 h LYS 99 Ca 0.17 -0.11 -0.09 0.00 -1.87 0.00 0.00 60.65 58.76 1j41 h LYS 99 Cb 0.43 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.59 1j41 h LYS 99 CO 0.01 0.64 -0.22 -0.07 -0.57 0.00 0.00 179.45 179.25 1j41 h LEU 100 N 0.80 0.55 -0.52 2.94 3.38 -1.19 -1.28 115.31 119.99 1j41 h LEU 100 Ca 0.20 -0.48 -0.07 0.00 0.09 0.00 0.00 57.88 57.61 1j41 h LEU 100 Cb 0.12 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 1j41 h LEU 100 CO -0.02 0.92 0.04 0.25 0.09 0.00 0.00 178.44 179.72 1j41 h LEU 101 N 0.19 0.86 -0.35 1.67 5.85 -1.13 -1.38 115.31 121.01 1j41 h LEU 101 Ca 0.03 -0.28 0.04 0.00 0.84 0.00 0.00 57.88 58.50 1j41 h LEU 101 Cb 0.77 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 41.53 1j41 h LEU 101 CO 0.05 0.93 0.14 0.28 -0.34 0.00 0.00 178.44 179.50 1j41 h SER 102 N 0.76 0.16 -0.60 1.25 0.02 -0.85 0.70 113.55 114.99 1j41 h SER 102 Ca 0.15 0.03 0.04 0.00 -0.84 0.00 0.00 61.79 61.17 1j41 h SER 102 Cb 0.46 0.01 -0.04 0.00 0.14 0.00 0.00 62.40 62.97 1j41 h SER 102 CO 0.02 0.13 0.34 -0.74 -1.14 0.00 0.00 176.83 175.44 1j41 h HIS 103 N 0.29 0.63 -0.07 3.45 -0.00 -1.08 -0.59 115.15 117.79 1j41 h HIS 103 Ca 0.16 0.02 -0.06 0.00 -0.00 0.00 0.00 60.37 60.49 1j41 h HIS 103 Cb 0.12 -0.20 -0.01 0.00 -0.00 0.00 0.00 27.41 27.32 1j41 h HIS 103 CO -0.13 0.34 -0.23 0.00 -0.00 0.00 0.00 177.93 177.90 1j41 h LEU 105 N 0.11 0.97 -0.66 0.00 3.38 -0.08 -1.18 115.31 117.85 1j41 h LEU 105 Ca 0.02 -0.39 -0.02 0.00 0.09 0.00 0.00 57.88 57.58 1j41 h LEU 105 Cb 0.48 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1j41 h LEU 105 CO 0.03 1.15 0.34 -0.07 0.09 0.00 0.00 178.44 179.98 1j41 h LEU 106 N 0.80 0.85 -0.54 1.67 3.38 -0.36 -0.55 115.31 120.56 1j41 h LEU 106 Ca 0.11 -0.12 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 1j41 h LEU 106 Cb 0.76 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.27 1j41 h LEU 106 CO 0.06 0.72 0.27 0.58 0.09 0.00 0.00 178.44 180.16 1j41 h VAL 107 N 0.91 1.19 -0.32 1.22 2.07 -0.97 0.99 116.25 121.34 1j41 h VAL 107 Ca 0.23 -0.54 0.01 0.00 0.82 0.00 0.00 66.70 67.22 1j41 h VAL 107 Cb 0.08 0.56 -0.02 0.00 -1.52 0.00 0.00 31.29 30.40 1j41 h VAL 107 CO -0.03 0.22 0.21 0.74 0.02 0.00 0.00 177.57 178.72 1j41 h THR 108 N 0.72 1.07 -0.52 2.57 2.02 -0.92 -0.88 112.91 116.96 1j41 h THR 108 Ca 0.19 -0.14 -0.04 0.00 0.77 0.00 0.00 66.41 67.18 1j41 h THR 108 Cb 0.10 0.61 -0.02 0.00 -1.74 0.00 0.00 68.15 67.09 1j41 h THR 108 CO -0.03 0.08 0.17 -0.07 0.37 0.00 0.00 175.52 176.04 1j41 h LEU 109 N 0.42 0.75 -0.85 2.58 3.38 -0.73 -2.29 115.31 118.57 1j41 h LEU 109 Ca 0.12 -0.20 0.06 0.00 0.09 0.00 0.00 57.88 57.95 1j41 h LEU 109 Cb -0.03 -0.20 -0.06 0.00 0.09 0.00 0.00 40.66 40.46 1j41 h LEU 109 CO -0.04 0.75 0.52 0.00 0.09 0.00 0.00 178.44 179.77 1j41 h ALA 110 N 1.02 1.17 0.00 1.53 0.00 -0.59 0.10 119.26 122.50 1j41 h ALA 110 Ca 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1j41 h ALA 110 Cb 0.27 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1j41 h ALA 110 CO -0.01 0.26 0.00 0.00 0.00 0.00 0.00 179.25 179.50 1j41 h ALA 111 N 1.41 1.00 0.00 0.00 0.00 -0.63 -3.28 119.26 117.76 1j41 h ALA 111 Ca 0.37 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 55.20 1j41 h ALA 111 Cb 0.18 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 1j41 h ALA 111 CO -0.18 0.00 -1.62 0.72 0.00 0.00 0.00 179.25 178.17 1j41 n HIS 112 N -3.04 0.00 -3.28 0.00 -0.00 -0.86 -4.83 115.22 103.21 1j41 n HIS 112 Ca 0.01 0.00 -0.26 0.00 -0.00 0.00 0.00 57.72 57.47 1j41 n HIS 112 Cb 0.33 -0.38 -0.07 0.00 -0.00 0.00 0.00 29.99 29.87 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 -2.12 3.54 -0.10 2.41 4.77 0.29 -4.96 117.00 120.85 1j41 n LEU 113 Ca -0.09 -5.43 -0.07 0.00 -0.03 0.00 0.00 56.01 50.39 1j41 n LEU 113 Cb 0.54 -0.48 -0.01 0.00 -2.33 0.00 0.00 43.42 41.14 1j41 n LEU 113 CO 0.24 2.14 0.67 1.55 -1.33 0.00 0.00 177.39 180.66 1j41 h PRO 114 N 3.83 -0.22 -0.02 3.23 0.13 -1.83 -0.66 132.00 136.46 1j41 h PRO 114 Ca 0.17 0.02 -0.14 0.00 -0.87 0.00 0.00 66.00 65.17 1j41 h PRO 114 Cb 0.65 0.05 -0.02 0.00 0.13 0.00 0.00 31.00 31.81 1j41 h PRO 114 CO 0.79 -0.15 -0.64 0.00 -0.23 0.00 0.00 178.00 177.77 1j41 h ALA 115 N 0.85 0.89 0.00 -0.56 0.00 -1.95 -3.30 119.26 115.19 1j41 h ALA 115 Ca 0.17 -0.58 -0.20 0.00 0.00 0.00 0.00 54.91 54.30 1j41 h ALA 115 Cb 0.50 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.16 1j41 h ALA 115 CO -0.48 0.79 -1.29 0.93 0.00 0.00 0.00 179.25 179.19 1j41 h GLU 116 N 0.06 0.00 -2.87 0.00 3.07 -1.86 -3.38 114.58 109.58 1j41 h GLU 116 Ca -0.01 0.00 -0.71 0.00 -0.50 0.00 0.00 59.36 58.14 1j41 h GLU 116 Cb 1.15 0.00 -0.05 0.00 -0.84 0.00 0.00 28.75 29.01 1j41 h GLU 116 CO 0.09 0.49 3.14 0.34 -1.40 0.00 0.00 179.01 181.67 1j41 n PHE 117 N -3.06 2.55 -1.44 4.33 7.35 -0.30 -4.76 117.46 122.13 1j41 n PHE 117 Ca -0.08 -2.96 -0.30 0.00 -0.76 0.00 0.00 57.45 53.35 1j41 n PHE 117 Cb 0.90 -2.19 0.10 0.00 0.35 0.00 0.00 39.48 38.65 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 0.65 2.95 0.24 -2.13 -4.23 -1.26 -4.76 115.64 107.10 1j41 s THR 118 Ca 0.61 0.31 -0.04 0.00 -1.18 0.00 0.00 61.69 61.39 1j41 s THR 118 Cb 0.18 -2.97 0.21 0.00 1.34 0.00 0.00 72.50 71.26 1j41 s THR 118 CO -0.07 -0.40 1.77 -0.65 -0.54 0.00 0.00 174.62 174.73 1j41 h PRO 119 N -1.23 0.61 -0.65 3.99 0.11 -1.98 0.74 132.00 133.59 1j41 h PRO 119 Ca -0.48 -0.04 -0.09 0.00 0.11 0.00 0.00 66.00 65.51 1j41 h PRO 119 Cb 1.27 -0.14 -0.02 0.00 0.11 0.00 0.00 31.00 32.22 1j41 h PRO 119 CO 0.58 0.40 0.06 0.00 -0.21 0.00 0.00 178.00 178.83 1j41 h ALA 120 N 1.49 0.88 -0.30 -0.75 0.00 -1.96 -1.04 119.26 117.57 1j41 h ALA 120 Ca 0.40 -0.29 -0.14 0.00 0.00 0.00 0.00 54.91 54.88 1j41 h ALA 120 Cb 0.49 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 1j41 h ALA 120 CO -0.31 0.67 -0.36 0.28 0.00 0.00 0.00 179.25 179.54 1j41 h VAL 121 N 1.02 1.29 -0.41 0.00 2.07 -1.70 -1.78 116.25 116.74 1j41 h VAL 121 Ca 0.19 -1.54 0.07 0.00 0.82 0.00 0.00 66.70 66.24 1j41 h VAL 121 Cb 0.50 1.57 -0.06 0.00 -1.52 0.00 0.00 31.29 31.77 1j41 h VAL 121 CO 0.02 0.50 0.05 -0.74 0.02 0.00 0.00 177.57 177.42 1j41 h HIS 122 N 0.54 0.08 -0.35 1.57 6.17 -0.74 0.13 115.15 122.55 1j41 h HIS 122 Ca 0.04 0.03 0.02 0.00 0.71 0.00 0.00 60.37 61.17 1j41 h HIS 122 Cb 0.94 0.03 -0.03 0.00 2.52 0.00 0.00 27.41 30.87 1j41 h HIS 122 CO 0.07 -0.02 0.20 0.00 0.71 0.00 0.00 177.93 178.89 1j41 h ALA 123 N 1.33 0.44 -0.55 5.26 0.00 -0.96 -0.92 119.26 123.85 1j41 h ALA 123 Ca 0.20 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.08 1j41 h ALA 123 Cb 0.26 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 1j41 h ALA 123 CO -0.29 -0.16 0.22 0.77 0.00 0.00 0.00 179.25 179.80 1j41 h SER 124 N 0.40 0.76 -0.74 0.00 0.02 -0.79 -1.84 113.55 111.37 1j41 h SER 124 Ca 0.14 -0.17 -0.05 0.00 -0.84 0.00 0.00 61.79 60.87 1j41 h SER 124 Cb 0.02 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 62.33 1j41 h SER 124 CO -0.08 0.72 0.27 -0.07 -1.14 0.00 0.00 176.83 176.53 1j41 h LEU 125 N 0.76 1.05 -0.57 5.07 3.38 -0.53 -0.08 115.31 124.39 1j41 h LEU 125 Ca 0.19 -0.19 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 1j41 h LEU 125 Cb 0.20 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.65 1j41 h LEU 125 CO -0.02 0.96 0.24 -0.78 0.09 0.00 0.00 178.44 178.93 1j41 h ASP 126 N 1.08 0.77 -0.61 -0.43 3.58 -0.96 0.04 116.42 119.89 1j41 h ASP 126 Ca 0.24 -0.16 -0.01 0.00 0.42 0.00 0.00 57.03 57.52 1j41 h ASP 126 Cb 0.26 -0.20 -0.03 0.00 1.72 0.00 0.00 39.33 41.08 1j41 h ASP 126 CO -0.01 0.72 0.33 0.11 -2.88 0.00 0.00 179.24 177.51 1j41 h LYS 127 N 0.78 0.86 -0.43 0.28 1.57 -1.02 -0.89 116.57 117.71 1j41 h LYS 127 Ca 0.19 -0.10 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 1j41 h LYS 127 Cb 0.18 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.30 1j41 h LYS 127 CO -0.02 0.66 0.25 0.35 -0.57 0.00 0.00 179.45 180.11 1j41 h PHE 128 N 0.84 0.57 -0.45 -1.35 3.57 -0.56 0.20 116.94 119.75 1j41 h PHE 128 Ca 0.22 -0.01 -0.08 0.00 3.53 0.00 0.00 57.97 61.63 1j41 h PHE 128 Cb 0.05 -0.19 -0.02 0.00 2.79 0.00 0.00 35.95 38.58 1j41 h PHE 128 CO -0.01 0.42 -0.05 -0.07 -2.23 0.00 0.00 178.31 176.37 1j41 h LEU 129 N 0.56 0.75 -0.91 0.59 3.38 -0.79 -0.32 115.31 118.57 1j41 h LEU 129 Ca 0.15 -0.20 -0.10 0.00 0.09 0.00 0.00 57.88 57.82 1j41 h LEU 129 Cb 0.03 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.56 1j41 h LEU 129 CO -0.03 0.86 -0.22 0.00 0.09 0.00 0.00 178.44 179.14 1j41 h ALA 130 N 1.22 1.08 -0.27 1.53 0.00 -0.92 -1.09 119.26 120.80 1j41 h ALA 130 Ca 0.13 -0.34 -0.07 0.00 0.00 0.00 0.00 54.91 54.63 1j41 h ALA 130 Cb 0.51 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 1j41 h ALA 130 CO 0.03 0.56 -0.11 1.03 0.00 0.00 0.00 179.25 180.76 1j41 h SER 131 N 0.48 0.57 -0.41 0.00 0.87 -0.18 0.20 113.55 115.08 1j41 h SER 131 Ca 0.07 -0.40 0.04 0.00 -1.23 0.00 0.00 61.79 60.27 1j41 h SER 131 Cb 0.65 -0.16 -0.04 0.00 -0.44 0.00 0.00 62.40 62.42 1j41 h SER 131 CO 0.05 0.84 0.19 0.58 -0.53 0.00 0.00 176.83 177.96 1j41 h VAL 132 N 0.30 0.95 -0.77 2.23 2.07 -1.01 -1.73 116.25 118.29 1j41 h VAL 132 Ca 0.06 -0.13 0.01 0.00 0.82 0.00 0.00 66.70 67.46 1j41 h VAL 132 Cb 0.62 0.53 -0.04 0.00 -1.52 0.00 0.00 31.29 30.88 1j41 h VAL 132 CO 0.04 0.07 0.51 0.28 0.02 0.00 0.00 177.57 178.49 1j41 h SER 133 N 0.39 0.88 -0.41 0.57 0.02 -1.01 -0.61 113.55 113.39 1j41 h SER 133 Ca 0.18 -0.02 0.02 0.00 -0.84 0.00 0.00 61.79 61.12 1j41 h SER 133 Cb 0.10 -0.22 -0.03 0.00 0.14 0.00 0.00 62.40 62.39 1j41 h SER 133 CO -0.14 0.64 0.25 0.74 -1.14 0.00 0.00 176.83 177.18 1j41 h THR 134 N 1.04 1.06 -0.45 -2.27 2.02 -0.59 -1.35 112.91 112.36 1j41 h THR 134 Ca 0.28 -0.17 0.01 0.00 0.77 0.00 0.00 66.41 67.30 1j41 h THR 134 Cb -0.12 0.51 -0.03 0.00 -1.74 0.00 0.00 68.15 66.77 1j41 h THR 134 CO -0.06 0.09 0.28 0.58 0.37 0.00 0.00 175.52 176.78 1j41 h VAL 135 N 0.51 1.07 0.00 3.16 2.07 -0.80 -1.80 116.25 120.46 1j41 h VAL 135 Ca 0.16 -0.19 -0.01 0.00 0.82 0.00 0.00 66.70 67.48 1j41 h VAL 135 Cb -0.01 0.46 -0.00 0.00 -1.52 0.00 0.00 31.29 30.22 1j41 h VAL 135 CO -0.07 0.10 -0.03 -0.07 0.02 0.00 0.00 177.57 177.52 1j41 h LEU 136 N 0.56 0.00 -2.51 2.57 3.38 -0.61 -2.44 115.31 116.26 1j41 h LEU 136 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 1j41 h LEU 136 Cb -0.02 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.73 1j41 h LEU 136 CO -0.07 0.03 0.00 0.35 0.09 0.00 0.00 178.44 178.85 1j41 n THR 137 N -3.17 0.73 0.36 0.22 -2.24 -0.56 -4.46 114.28 105.17 1j41 n THR 137 Ca -0.00 -0.86 0.14 0.00 -2.27 0.00 0.00 64.05 61.05 1j41 n THR 137 Cb 0.27 0.74 0.50 0.00 -2.10 0.00 0.00 70.33 69.74 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 3.35 0.00 -0.31 3.42 4.64 -0.82 -3.16 113.55 120.66 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 0.84 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.93 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 -2.69 2.90 -0.01 4.77 5.02 -1.26 -4.69 118.16 122.19 1j41 n LYS 139 Ca 0.02 -2.30 0.02 0.00 -2.02 0.00 0.00 58.31 54.03 1j41 n LYS 139 Cb 0.34 -1.45 0.36 0.00 -0.02 0.00 0.00 35.03 34.26 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 1.91 0.54 0.00 2.13 -1.99 -1.86 -3.46 116.97 114.25 1j41 h TYR 140 Ca 0.00 -0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.72 1j41 h TYR 140 Cb 0.96 -0.17 0.00 0.00 2.00 0.00 0.00 36.73 39.52 1j41 h TYR 140 CO 0.31 0.42 0.00 2.89 -0.00 0.00 0.00 178.16 181.79