#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 4.20 0.81 7.52 1.43 -1.26 -5.05 118.68 126.34 1j41 s LEU 2 Ca 0.00 1.56 -0.12 0.00 -1.03 0.00 0.00 54.13 54.54 1j41 s LEU 2 Cb 0.00 -3.55 0.08 0.00 0.03 0.00 0.00 46.19 42.75 1j41 s LEU 2 CO 0.00 -0.57 1.13 -0.94 0.23 0.00 0.00 176.35 176.19 1j41 s SER 3 N 1.29 4.41 0.25 2.29 1.04 -1.26 -4.86 113.70 116.86 1j41 s SER 3 Ca 0.49 1.06 -0.04 0.00 0.48 0.00 0.00 55.95 57.94 1j41 s SER 3 Cb -0.19 -1.70 0.39 0.00 0.10 0.00 0.00 66.02 64.61 1j41 s SER 3 CO 0.15 -1.99 1.86 -0.65 0.98 0.00 0.00 173.24 173.58 1j41 h PRO 4 N -1.11 1.00 -0.77 4.02 0.11 -2.00 -1.73 132.00 131.53 1j41 h PRO 4 Ca -0.47 -0.06 -0.04 0.00 0.11 0.00 0.00 66.00 65.53 1j41 h PRO 4 Cb 1.30 -0.22 -0.03 0.00 0.11 0.00 0.00 31.00 32.15 1j41 h PRO 4 CO 0.62 0.66 0.31 0.00 -0.21 0.00 0.00 178.00 179.38 1j41 h ALA 5 N 1.44 1.10 -0.54 -0.75 0.00 -1.99 -1.33 119.26 117.19 1j41 h ALA 5 Ca 0.41 -0.19 0.04 0.00 0.00 0.00 0.00 54.91 55.17 1j41 h ALA 5 Cb 0.22 -0.30 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 1j41 h ALA 5 CO -0.19 0.64 0.31 -0.44 0.00 0.00 0.00 179.25 179.57 1j41 h ASP 6 N 1.11 0.47 -0.39 0.00 3.32 -1.76 0.93 116.42 120.10 1j41 h ASP 6 Ca 0.26 0.02 -0.11 0.00 0.02 0.00 0.00 57.03 57.22 1j41 h ASP 6 Cb 0.20 -0.08 -0.01 0.00 0.22 0.00 0.00 39.33 39.66 1j41 h ASP 6 CO -0.02 0.33 -0.16 0.11 -1.72 0.00 0.00 179.24 177.77 1j41 h LYS 7 N 0.60 0.81 -0.43 3.56 1.57 -0.86 -0.37 116.57 121.45 1j41 h LYS 7 Ca 0.23 -0.34 -0.00 0.00 -1.87 0.00 0.00 60.65 58.66 1j41 h LYS 7 Cb 0.08 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.34 1j41 h LYS 7 CO -0.13 0.97 0.26 1.15 -0.57 0.00 0.00 179.45 181.13 1j41 h THR 8 N 0.62 1.14 -0.52 -0.16 2.02 -1.08 -0.53 112.91 114.38 1j41 h THR 8 Ca 0.09 -0.31 0.00 0.00 0.77 0.00 0.00 66.41 66.97 1j41 h THR 8 Cb 0.71 0.56 -0.03 0.00 -1.74 0.00 0.00 68.15 67.66 1j41 h THR 8 CO 0.05 0.14 0.34 0.78 0.37 0.00 0.00 175.52 177.20 1j41 h ASN 9 N 0.57 0.60 -0.05 4.18 2.35 -0.56 -0.43 115.58 122.24 1j41 h ASN 9 Ca 0.16 -0.02 -0.01 0.00 -0.55 0.00 0.00 56.30 55.88 1j41 h ASN 9 Cb -0.00 -0.15 -0.00 0.00 0.05 0.00 0.00 38.32 38.21 1j41 h ASN 9 CO -0.03 0.44 0.01 0.58 -1.65 0.00 0.00 177.43 176.78 1j41 h VAL 10 N 0.70 1.23 -0.99 2.81 2.07 -0.96 -1.10 116.25 120.01 1j41 h VAL 10 Ca 0.19 -0.69 0.06 0.00 0.82 0.00 0.00 66.70 67.08 1j41 h VAL 10 Cb -0.07 1.59 -0.07 0.00 -1.52 0.00 0.00 31.29 31.22 1j41 h VAL 10 CO -0.04 0.19 0.64 0.11 0.02 0.00 0.00 177.57 178.49 1j41 h LYS 11 N -0.17 1.14 0.02 1.57 1.57 -1.03 0.96 116.57 120.64 1j41 h LYS 11 Ca 0.02 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.73 1j41 h LYS 11 Cb 0.30 -0.26 0.00 0.00 0.08 0.00 0.00 32.23 32.35 1j41 h LYS 11 CO 0.00 0.75 -0.01 0.00 -0.57 0.00 0.00 179.45 179.62 1j41 h ALA 12 N 1.44 -0.03 -0.12 3.86 0.00 -0.91 -0.27 119.26 123.22 1j41 h ALA 12 Ca 0.42 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 55.16 1j41 h ALA 12 Cb 0.14 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.94 1j41 h ALA 12 CO -0.17 -0.38 -0.06 0.00 0.00 0.00 0.00 179.25 178.64 1j41 h ALA 13 N 0.65 0.18 -0.11 0.00 0.00 -0.98 -1.95 119.26 117.05 1j41 h ALA 13 Ca -0.00 -0.26 -0.07 0.00 0.00 0.00 0.00 54.91 54.57 1j41 h ALA 13 Cb 0.30 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 1j41 h ALA 13 CO 0.01 -0.04 -0.27 2.35 0.00 0.00 0.00 179.25 181.30 1j41 h TRP 14 N -0.09 0.21 -0.72 0.00 2.91 -0.89 -1.90 115.95 115.48 1j41 h TRP 14 Ca 0.03 -0.04 -0.03 0.00 1.13 0.00 0.00 58.89 59.98 1j41 h TRP 14 Cb 0.53 -0.05 -0.03 0.00 -0.51 0.00 0.00 29.16 29.09 1j41 h TRP 14 CO 0.07 0.45 0.32 0.78 -1.03 0.00 0.00 178.44 179.03 1j41 h GLY 15 N 0.97 1.12 1.93 2.65 0.00 -0.91 -2.41 103.07 106.42 1j41 h GLY 15 Ca 0.03 -0.56 -0.11 0.00 0.00 0.00 0.00 47.33 46.68 1j41 h GLY 15 CO 0.04 0.53 -0.50 0.50 0.00 0.00 0.00 176.54 177.11 1j41 h LYS 16 N 1.03 0.07 -0.57 4.80 1.79 -0.86 -1.94 116.57 120.89 1j41 h LYS 16 Ca 0.25 -0.04 0.08 0.00 -2.18 0.00 0.00 60.65 58.76 1j41 h LYS 16 Cb 0.14 0.00 -0.06 0.00 -1.58 0.00 0.00 32.23 30.73 1j41 h LYS 16 CO -0.03 0.56 0.23 0.28 -1.08 0.00 0.00 179.45 179.41 1j41 h VAL 17 N 0.06 0.83 0.00 0.50 2.07 -0.93 -3.44 116.25 115.33 1j41 h VAL 17 Ca -0.00 -0.15 0.00 0.00 0.82 0.00 0.00 66.70 67.37 1j41 h VAL 17 Cb 0.91 0.36 0.00 0.00 -1.52 0.00 0.00 31.29 31.05 1j41 h VAL 17 CO 0.07 0.08 0.00 0.61 0.02 0.00 0.00 177.57 178.35 1j41 n GLY 18 N -1.28 2.75 0.07 2.17 0.00 -0.73 -1.30 105.19 106.87 1j41 n GLY 18 Ca 0.07 0.25 0.09 0.00 0.00 0.00 0.00 46.02 46.43 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 10.54 1.61 1.39 4.61 0.00 -1.26 -2.33 120.51 135.08 1j41 n ALA 19 Ca 0.00 0.03 0.14 0.00 0.00 0.00 0.00 53.44 53.61 1j41 n ALA 19 Cb 0.00 -1.31 0.48 0.00 0.00 0.00 0.00 19.45 18.62 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 -1.90 0.00 -0.25 0.00 8.25 -0.42 -4.49 115.22 116.41 1j41 n HIS 20 Ca 0.02 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.46 1j41 n HIS 20 Cb 0.19 -0.07 0.04 0.00 1.12 0.00 0.00 29.99 31.27 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 3.99 0.19 -0.19 -1.41 0.00 -1.54 -0.18 119.26 120.13 1j41 h ALA 21 Ca 0.00 0.23 0.04 0.00 0.00 0.00 0.00 54.91 55.18 1j41 h ALA 21 Cb 0.48 0.72 -0.04 0.00 0.00 0.00 0.00 17.79 18.95 1j41 h ALA 21 CO 0.00 -0.56 -0.08 0.78 0.00 0.00 0.00 179.25 179.39 1j41 h GLY 22 N -0.08 0.09 1.17 0.00 0.00 -1.85 -0.38 103.07 102.03 1j41 h GLY 22 Ca 0.30 0.10 -0.03 0.00 0.00 0.00 0.00 47.33 47.70 1j41 h GLY 22 CO -0.75 -0.10 0.37 1.05 0.00 0.00 0.00 176.54 177.11 1j41 h GLU 23 N -0.05 1.08 -0.22 4.80 4.11 -1.61 -2.24 114.58 120.45 1j41 h GLU 23 Ca 0.10 -0.15 -0.10 0.00 0.07 0.00 0.00 59.36 59.28 1j41 h GLU 23 Cb 0.20 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 29.23 1j41 h GLU 23 CO -0.22 0.83 -0.28 1.88 0.07 0.00 0.00 179.01 181.29 1j41 h TYR 24 N 1.07 0.49 -0.22 2.06 -1.99 -0.74 -0.95 116.97 116.69 1j41 h TYR 24 Ca 0.26 -0.11 -0.01 0.00 2.00 0.00 0.00 58.73 60.88 1j41 h TYR 24 Cb 0.10 -0.12 -0.01 0.00 2.00 0.00 0.00 36.73 38.70 1j41 h TYR 24 CO 0.01 0.68 0.11 0.78 -0.00 0.00 0.00 178.16 179.74 1j41 h GLY 25 N 1.04 0.34 1.02 3.88 0.00 -0.59 0.29 103.07 109.05 1j41 h GLY 25 Ca 0.05 -0.17 -0.03 0.00 0.00 0.00 0.00 47.33 47.19 1j41 h GLY 25 CO 0.05 0.16 0.33 0.00 0.00 0.00 0.00 176.54 177.08 1j41 h ALA 26 N 0.97 0.92 -0.63 3.60 0.00 -1.29 -1.57 119.26 121.27 1j41 h ALA 26 Ca 0.08 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 1j41 h ALA 26 Cb 0.11 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 1j41 h ALA 26 CO -0.01 0.50 0.29 1.49 0.00 0.00 0.00 179.25 181.52 1j41 h GLU 27 N 1.00 0.92 -0.67 0.00 4.81 -1.05 -0.69 114.58 118.91 1j41 h GLU 27 Ca 0.24 -0.14 -0.05 0.00 -0.13 0.00 0.00 59.36 59.28 1j41 h GLU 27 Cb 0.14 -0.16 -0.03 0.00 0.63 0.00 0.00 28.75 29.33 1j41 h GLU 27 CO -0.03 0.75 0.21 0.00 -0.73 0.00 0.00 179.01 179.21 1j41 h ALA 28 N 1.12 1.11 -0.17 2.92 0.00 -0.71 0.07 119.26 123.61 1j41 h ALA 28 Ca 0.22 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 1j41 h ALA 28 Cb 0.14 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1j41 h ALA 28 CO -0.02 0.61 0.04 -0.07 0.00 0.00 0.00 179.25 179.81 1j41 h LEU 29 N 0.98 0.25 -0.63 0.00 3.38 -0.95 -0.71 115.31 117.63 1j41 h LEU 29 Ca 0.22 -0.22 0.03 0.00 0.09 0.00 0.00 57.88 57.99 1j41 h LEU 29 Cb 0.28 -0.07 -0.04 0.00 0.09 0.00 0.00 40.66 40.92 1j41 h LEU 29 CO -0.01 0.41 0.38 -0.08 0.09 0.00 0.00 178.44 179.23 1j41 h GLU 30 N 0.08 0.73 -0.99 1.13 4.81 -0.84 0.49 114.58 119.98 1j41 h GLU 30 Ca 0.05 -0.04 0.07 0.00 -0.13 0.00 0.00 59.36 59.31 1j41 h GLU 30 Cb 0.25 -0.16 -0.07 0.00 0.63 0.00 0.00 28.75 29.40 1j41 h GLU 30 CO -0.00 0.48 0.64 0.00 -0.73 0.00 0.00 179.01 179.40 1j41 h ARG 31 N 0.75 1.10 -0.29 1.92 3.08 -0.82 -1.04 114.38 119.08 1j41 h ARG 31 Ca 0.25 -0.07 -0.05 0.00 0.07 0.00 0.00 59.98 60.19 1j41 h ARG 31 Cb 0.03 -0.25 -0.01 0.00 0.08 0.00 0.00 29.97 29.82 1j41 h ARG 31 CO -0.11 0.73 -0.00 1.98 -1.07 0.00 0.00 179.97 181.50 1j41 h MET 32 N 1.13 0.51 -0.70 0.04 4.05 -0.27 -0.08 114.93 119.61 1j41 h MET 32 Ca 0.44 -0.16 -0.01 0.00 -0.28 0.00 0.00 59.70 59.68 1j41 h MET 32 Cb 0.22 -0.05 -0.03 0.00 -0.80 0.00 0.00 31.60 30.94 1j41 h MET 32 CO -0.19 0.66 0.39 0.74 0.23 0.00 0.00 176.91 178.74 1j41 h PHE 33 N 0.30 0.96 -0.06 1.39 0.04 -0.35 0.57 116.94 119.80 1j41 h PHE 33 Ca 0.08 -0.02 -0.23 0.00 2.80 0.00 0.00 57.97 60.61 1j41 h PHE 33 Cb 0.43 -0.31 0.02 0.00 2.20 0.00 0.00 35.95 38.29 1j41 h PHE 33 CO 0.04 0.68 -0.84 -0.07 -0.60 0.00 0.00 178.31 177.51 1j41 h LEU 34 N 0.96 0.84 -0.03 1.54 3.38 -1.20 -3.28 115.31 117.53 1j41 h LEU 34 Ca 0.25 -0.70 -0.24 0.00 0.09 0.00 0.00 57.88 57.28 1j41 h LEU 34 Cb 0.03 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 40.53 1j41 h LEU 34 CO -0.04 1.42 -1.09 0.28 0.09 0.00 0.00 178.44 179.10 1j41 h SER 35 N 0.34 0.40 -2.74 -0.43 0.02 -0.91 -3.39 113.55 106.84 1j41 h SER 35 Ca -0.09 -0.38 -0.61 0.00 -0.84 0.00 0.00 61.79 59.88 1j41 h SER 35 Cb 1.50 -0.13 -0.40 0.00 0.14 0.00 0.00 62.40 63.51 1j41 h SER 35 CO 0.17 1.24 -0.75 0.49 -1.14 0.00 0.00 176.83 176.84 1j41 n PHE 36 N -3.60 1.51 0.28 3.45 3.72 0.18 -4.99 117.46 118.02 1j41 n PHE 36 Ca -0.07 -3.89 0.17 0.00 -0.05 0.00 0.00 57.45 53.61 1j41 n PHE 36 Cb 0.93 -0.26 0.94 0.00 -0.94 0.00 0.00 39.48 40.15 1j41 n PHE 36 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1j41 h PRO 37 N 5.40 0.00 0.00 -1.08 0.13 -1.75 -0.72 132.00 133.99 1j41 h PRO 37 Ca 0.20 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.33 1j41 h PRO 37 Cb 0.81 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.94 1j41 h PRO 37 CO 0.58 0.00 -0.01 1.79 -0.23 0.00 0.00 178.00 180.13 1j41 h THR 38 N 0.00 0.46 0.00 1.56 1.35 -1.91 -1.05 112.91 113.31 1j41 h THR 38 Ca 0.02 -0.04 -0.01 0.00 -0.55 0.00 0.00 66.41 65.83 1j41 h THR 38 Cb 0.15 1.03 -0.00 0.00 -1.73 0.00 0.00 68.15 67.60 1j41 h THR 38 CO -0.00 0.01 -0.04 0.71 -0.25 0.00 0.00 175.52 175.95 1j41 h THR 39 N 0.00 0.11 0.00 6.82 1.35 -1.44 -2.43 112.91 117.33 1j41 h THR 39 Ca -0.00 -0.50 0.00 0.00 -0.55 0.00 0.00 66.41 65.36 1j41 h THR 39 Cb 0.03 1.45 0.00 0.00 -1.73 0.00 0.00 68.15 67.89 1j41 h THR 39 CO 0.00 0.04 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 -1.36 -2.61 116.57 118.89 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 0.44 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.75 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 -1.23 112.91 111.27 1j41 h THR 41 Ca 0.00 -0.05 0.00 0.00 -0.55 0.00 0.00 66.41 65.81 1j41 h THR 41 Cb 0.17 1.02 0.00 0.00 -1.73 0.00 0.00 68.15 67.61 1j41 h THR 41 CO 0.00 0.00 -0.16 -1.22 -0.25 0.00 0.00 175.52 173.89 1j41 n TYR 42 N -3.03 0.00 -2.42 4.73 4.01 -0.98 -4.35 117.16 115.12 1j41 n TYR 42 Ca -0.03 0.00 -0.14 0.00 -0.16 0.00 0.00 57.90 57.58 1j41 n TYR 42 Cb 0.09 -0.15 0.03 0.00 -0.31 0.00 0.00 39.34 39.01 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 -0.77 2.12 0.29 -0.72 3.01 -0.46 -4.82 117.46 116.10 1j41 n PHE 43 Ca 0.14 -2.31 0.17 0.00 1.01 0.00 0.00 57.45 56.46 1j41 n PHE 43 Cb 0.31 -0.28 0.82 0.00 -0.01 0.00 0.00 39.48 40.32 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 2.44 0.00 -0.00 -1.08 0.13 -1.76 -2.11 132.00 129.61 1j41 h PRO 44 Ca 0.13 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.26 1j41 h PRO 44 Cb 1.36 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.49 1j41 h PRO 44 CO 0.52 0.04 -0.06 -2.39 -0.23 0.00 0.00 178.00 175.88 1j41 n HIS 45 N -3.23 0.00 -3.99 1.56 1.44 -1.26 -4.83 115.22 104.91 1j41 n HIS 45 Ca -0.01 0.00 -0.31 0.00 -2.01 0.00 0.00 57.72 55.39 1j41 n HIS 45 Cb 0.24 -0.11 -0.05 0.00 0.12 0.00 0.00 29.99 30.18 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 -2.29 3.36 -0.34 -1.40 0.40 -0.80 -5.07 117.98 111.84 1j41 s PHE 46 Ca 0.35 0.18 -0.29 0.00 -0.60 0.00 0.00 56.93 56.56 1j41 s PHE 46 Cb 0.21 -1.70 0.01 0.00 0.51 0.00 0.00 43.02 42.05 1j41 s PHE 46 CO 0.43 0.56 1.16 0.34 0.70 0.00 0.00 175.22 178.41 1j41 s ASP 47 N -2.38 6.79 -0.04 1.36 2.15 -1.26 -4.94 116.67 118.36 1j41 s ASP 47 Ca 0.31 0.99 0.15 0.00 0.43 0.00 0.00 52.55 54.43 1j41 s ASP 47 Cb -0.13 -2.54 0.50 0.00 -0.30 0.00 0.00 42.92 40.45 1j41 s ASP 47 CO 0.24 -1.01 1.40 0.18 -0.17 0.00 0.00 175.17 175.80 1j41 n LEU 48 N 7.30 3.24 -4.51 -1.34 4.77 -1.26 -4.61 117.00 120.58 1j41 n LEU 48 Ca 0.13 -1.63 -0.44 0.00 -0.03 0.00 0.00 56.01 54.05 1j41 n LEU 48 Cb 0.47 -0.42 -0.01 0.00 -2.33 0.00 0.00 43.42 41.13 1j41 n LEU 48 CO 0.63 0.67 0.30 -1.20 -1.33 0.00 0.00 177.39 176.46 1j41 n SER 49 N 0.92 0.11 -4.63 -1.43 7.64 -1.26 -4.86 113.62 110.11 1j41 n SER 49 Ca 0.18 1.06 -0.49 0.00 1.01 0.00 0.00 58.87 60.63 1j41 n SER 49 Cb 0.57 -1.18 -0.05 0.00 -1.01 0.00 0.00 64.21 62.54 1j41 n SER 49 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 1j41 n HIS 50 N -0.29 1.89 -0.53 1.43 -0.00 -1.26 -1.16 115.22 115.30 1j41 n HIS 50 Ca 0.12 0.46 0.00 0.00 0.46 0.00 0.00 57.72 58.75 1j41 n HIS 50 Cb 0.34 -2.44 0.00 0.00 -0.12 0.00 0.00 29.99 27.78 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 2.98 0.76 3.64 1.57 0.00 -1.26 -5.01 105.19 107.87 1j41 n GLY 51 Ca 0.18 0.00 -0.55 0.00 0.00 0.00 0.00 46.02 45.65 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 0.00 1.88 -0.28 1.61 2.88 -0.31 -4.88 113.62 114.53 1j41 n SER 52 Ca 0.00 1.10 0.06 0.00 -1.33 0.00 0.00 58.87 58.70 1j41 n SER 52 Cb 0.00 -1.16 0.28 0.00 -0.75 0.00 0.00 64.21 62.59 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 5.58 1.60 -0.33 -1.46 0.00 -1.90 -0.79 119.26 121.96 1j41 h ALA 53 Ca -0.47 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.35 1j41 h ALA 53 Cb 1.33 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 1j41 h ALA 53 CO 0.85 0.25 -0.06 1.96 0.00 0.00 0.00 179.25 182.25 1j41 h GLN 54 N 0.92 0.62 -0.77 0.00 4.20 -1.90 0.40 115.11 118.60 1j41 h GLN 54 Ca 0.39 -0.23 -0.04 0.00 0.06 0.00 0.00 58.65 58.82 1j41 h GLN 54 Cb 0.30 -0.04 -0.03 0.00 0.30 0.00 0.00 27.48 28.01 1j41 h GLN 54 CO -0.15 0.79 0.30 0.28 -0.67 0.00 0.00 178.83 179.38 1j41 h VAL 55 N 0.41 1.26 -0.43 -0.54 2.07 -1.75 -0.65 116.25 116.62 1j41 h VAL 55 Ca 0.09 -0.81 -0.02 0.00 0.82 0.00 0.00 66.70 66.77 1j41 h VAL 55 Cb 0.55 0.35 -0.02 0.00 -1.52 0.00 0.00 31.29 30.65 1j41 h VAL 55 CO 0.03 0.33 0.19 0.11 0.02 0.00 0.00 177.57 178.25 1j41 h LYS 56 N 1.11 0.62 -0.69 1.57 6.56 -0.87 0.21 116.57 125.08 1j41 h LYS 56 Ca 0.26 -0.10 -0.02 0.00 -1.06 0.00 0.00 60.65 59.73 1j41 h LYS 56 Cb 0.22 -0.11 -0.03 0.00 -0.57 0.00 0.00 32.23 31.74 1j41 h LYS 56 CO -0.02 0.55 0.35 0.78 -2.06 0.00 0.00 179.45 179.06 1j41 h GLY 57 N 0.55 1.05 1.02 3.86 0.00 -0.74 -1.93 103.07 106.87 1j41 h GLY 57 Ca 0.14 -0.50 -0.11 0.00 0.00 0.00 0.00 47.33 46.86 1j41 h GLY 57 CO -0.02 0.48 -0.19 0.84 0.00 0.00 0.00 176.54 177.65 1j41 h HIS 58 N 0.95 0.95 -0.93 5.60 -0.00 -0.84 -2.54 115.15 118.35 1j41 h HIS 58 Ca 0.24 -0.24 0.12 0.00 -0.00 0.00 0.00 60.37 60.50 1j41 h HIS 58 Cb 0.08 -0.22 -0.09 0.00 -0.00 0.00 0.00 27.41 27.19 1j41 h HIS 58 CO 0.00 0.99 0.56 0.78 -0.00 0.00 0.00 177.93 180.26 1j41 h GLY 59 N 0.63 1.52 0.99 5.26 0.00 -0.43 0.34 103.07 111.39 1j41 h GLY 59 Ca 0.09 -0.36 -0.06 0.00 0.00 0.00 0.00 47.33 46.99 1j41 h GLY 59 CO 0.06 0.10 0.06 1.70 0.00 0.00 0.00 176.54 178.45 1j41 h LYS 60 N 0.86 0.84 -0.48 4.80 3.64 -1.18 -0.91 116.57 124.14 1j41 h LYS 60 Ca 0.47 -0.24 -0.02 0.00 -1.27 0.00 0.00 60.65 59.59 1j41 h LYS 60 Cb 0.52 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.23 1j41 h LYS 60 CO -0.29 0.85 0.21 0.87 -2.27 0.00 0.00 179.45 178.82 1j41 h LYS 61 N 0.71 0.71 -0.14 1.90 1.57 -0.89 0.11 116.57 120.53 1j41 h LYS 61 Ca 0.15 -0.12 -0.00 0.00 -1.87 0.00 0.00 60.65 58.81 1j41 h LYS 61 Cb 0.43 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.61 1j41 h LYS 61 CO 0.01 0.62 0.08 0.28 -0.57 0.00 0.00 179.45 179.87 1j41 h VAL 62 N 0.64 1.09 -0.58 0.50 2.07 -0.87 -1.10 116.25 117.98 1j41 h VAL 62 Ca 0.16 -0.23 -0.01 0.00 0.82 0.00 0.00 66.70 67.44 1j41 h VAL 62 Cb 0.16 0.98 -0.03 0.00 -1.52 0.00 0.00 31.29 30.88 1j41 h VAL 62 CO -0.02 0.08 0.33 0.00 0.02 0.00 0.00 177.57 177.98 1j41 h ALA 63 N 0.99 0.75 -0.44 1.67 0.00 -1.01 -1.71 119.26 119.50 1j41 h ALA 63 Ca 0.05 -0.09 -0.06 0.00 0.00 0.00 0.00 54.91 54.81 1j41 h ALA 63 Cb 0.06 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 1j41 h ALA 63 CO -0.01 0.25 0.02 -0.44 0.00 0.00 0.00 179.25 179.08 1j41 h ASP 64 N 0.79 0.66 -0.77 0.00 3.32 -0.61 -0.18 116.42 119.62 1j41 h ASP 64 Ca 0.21 -0.14 -0.03 0.00 0.02 0.00 0.00 57.03 57.09 1j41 h ASP 64 Cb 0.03 -0.17 -0.04 0.00 0.22 0.00 0.00 39.33 39.37 1j41 h ASP 64 CO -0.03 0.71 0.37 0.00 -1.72 0.00 0.00 179.24 178.57 1j41 h ALA 65 N 1.37 0.99 -0.73 3.45 0.00 -0.83 -1.00 119.26 122.51 1j41 h ALA 65 Ca 0.14 -0.15 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 1j41 h ALA 65 Cb 0.38 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 1j41 h ALA 65 CO 0.01 0.56 0.22 -0.07 0.00 0.00 0.00 179.25 179.97 1j41 h LEU 66 N 1.09 1.07 -0.63 0.00 3.38 -0.58 -0.41 115.31 119.23 1j41 h LEU 66 Ca 0.27 -0.20 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1j41 h LEU 66 Cb 0.11 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.55 1j41 h LEU 66 CO -0.03 1.00 0.40 0.74 0.09 0.00 0.00 178.44 180.63 1j41 h THR 67 N 1.09 1.17 -0.67 0.22 2.02 -0.77 0.28 112.91 116.25 1j41 h THR 67 Ca 0.24 -0.35 0.00 0.00 0.77 0.00 0.00 66.41 67.07 1j41 h THR 67 Cb 0.32 0.28 -0.03 0.00 -1.74 0.00 0.00 68.15 66.97 1j41 h THR 67 CO -0.01 0.17 0.44 -1.13 0.37 0.00 0.00 175.52 175.36 1j41 h ASN 68 N 0.85 0.78 -0.50 4.18 -1.24 -0.87 -1.25 115.58 117.54 1j41 h ASN 68 Ca 0.23 -0.03 -0.01 0.00 0.71 0.00 0.00 56.30 57.20 1j41 h ASN 68 Cb -0.06 -0.20 -0.02 0.00 0.73 0.00 0.00 38.32 38.77 1j41 h ASN 68 CO -0.05 0.58 0.27 0.00 -1.29 0.00 0.00 177.43 176.94 1j41 h ALA 69 N 1.24 0.64 -0.26 1.57 0.00 -0.39 -1.36 119.26 120.69 1j41 h ALA 69 Ca 0.25 -0.10 0.02 0.00 0.00 0.00 0.00 54.91 55.08 1j41 h ALA 69 Cb -0.09 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.48 1j41 h ALA 69 CO -0.05 0.17 0.11 0.28 0.00 0.00 0.00 179.25 179.76 1j41 h VAL 70 N 0.66 0.96 0.00 0.00 2.07 -0.75 -0.87 116.25 118.32 1j41 h VAL 70 Ca 0.17 -0.08 -0.01 0.00 0.82 0.00 0.00 66.70 67.60 1j41 h VAL 70 Cb 0.06 0.70 -0.00 0.00 -1.52 0.00 0.00 31.29 30.53 1j41 h VAL 70 CO -0.03 0.04 -0.05 0.00 0.02 0.00 0.00 177.57 177.56 1j41 h ALA 71 N 1.15 1.23 -0.80 1.67 0.00 -0.95 -2.91 119.26 118.65 1j41 h ALA 71 Ca 0.11 -0.05 -0.50 0.00 0.00 0.00 0.00 54.91 54.48 1j41 h ALA 71 Cb 0.06 -0.01 -0.42 0.00 0.00 0.00 0.00 17.79 17.42 1j41 h ALA 71 CO -0.10 0.06 -0.87 0.72 0.00 0.00 0.00 179.25 179.06 1j41 n HIS 72 N -3.48 2.54 0.26 0.00 8.25 -0.54 -4.90 115.22 117.35 1j41 n HIS 72 Ca -0.02 -2.34 0.16 0.00 -0.26 0.00 0.00 57.72 55.26 1j41 n HIS 72 Cb 0.17 -0.29 0.87 0.00 1.12 0.00 0.00 29.99 31.86 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 2.82 0.53 -0.52 1.59 3.04 -0.97 0.01 116.25 122.76 1j41 h VAL 73 Ca 0.26 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.95 1j41 h VAL 73 Cb 1.41 0.93 0.00 0.00 -2.01 0.00 0.00 31.29 31.62 1j41 h VAL 73 CO 0.67 0.00 0.00 0.47 -1.01 0.00 0.00 177.57 177.70 1j41 n ASP 74 N -3.87 3.22 -2.76 3.17 8.00 -1.26 -4.24 116.55 118.82 1j41 n ASP 74 Ca -0.01 -1.97 -0.02 0.00 0.71 0.00 0.00 54.79 53.50 1j41 n ASP 74 Cb 0.18 -0.34 0.08 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 1.28 0.29 -0.17 -2.24 2.03 -0.05 -4.99 116.55 112.71 1j41 n ASP 75 Ca 0.20 -2.15 -0.11 0.00 0.52 0.00 0.00 54.79 53.25 1j41 n ASP 75 Cb 0.53 0.01 0.00 0.00 -0.72 0.00 0.00 41.12 40.95 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 2.00 0.99 -0.84 -0.67 2.86 -1.63 -1.29 114.93 116.36 1j41 h MET 76 Ca -0.26 -0.39 0.12 0.00 -2.06 0.00 0.00 59.70 57.11 1j41 h MET 76 Cb 1.28 -0.05 -0.08 0.00 0.06 0.00 0.00 31.60 32.81 1j41 h MET 76 CO 0.05 1.07 0.46 -1.35 1.06 0.00 0.00 176.91 178.20 1j41 h PRO 77 N 0.85 0.70 -0.06 -0.22 0.11 -1.94 0.52 132.00 131.96 1j41 h PRO 77 Ca 0.12 -0.04 -0.03 0.00 0.11 0.00 0.00 66.00 66.16 1j41 h PRO 77 Cb 0.72 -0.16 -0.00 0.00 0.11 0.00 0.00 31.00 31.68 1j41 h PRO 77 CO 0.06 0.46 -0.07 -0.97 -0.21 0.00 0.00 178.00 177.27 1j41 h ASN 78 N 0.72 0.17 -0.44 -2.05 -0.73 -1.90 -2.39 115.58 108.96 1j41 h ASN 78 Ca 0.43 -0.51 -0.00 0.00 1.87 0.00 0.00 56.30 58.09 1j41 h ASN 78 Cb 0.50 -0.05 -0.02 0.00 0.27 0.00 0.00 38.32 39.02 1j41 h ASN 78 CO -0.30 0.64 0.26 0.00 -0.37 0.00 0.00 177.43 177.66 1j41 h ALA 79 N 0.53 1.61 -0.68 1.57 0.00 -0.96 -2.48 119.26 118.85 1j41 h ALA 79 Ca 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.86 1j41 h ALA 79 Cb 0.60 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1j41 h ALA 79 CO 0.02 0.34 0.00 1.28 0.00 0.00 0.00 179.25 180.88 1j41 n LEU 80 N -4.43 4.65 -0.10 0.00 4.77 0.15 -4.69 117.00 117.35 1j41 n LEU 80 Ca 0.04 -2.35 -0.06 0.00 -0.03 0.00 0.00 56.01 53.61 1j41 n LEU 80 Cb 0.08 -0.57 0.01 0.00 -2.33 0.00 0.00 43.42 40.62 1j41 n LEU 80 CO 0.36 0.86 0.88 -1.28 -1.33 0.00 0.00 177.39 176.88 1j41 h SER 81 N 4.20 -0.06 -0.67 -1.43 0.87 -0.94 0.19 113.55 115.71 1j41 h SER 81 Ca 0.00 0.07 -0.06 0.00 -1.23 0.00 0.00 61.79 60.56 1j41 h SER 81 Cb 1.37 0.11 -0.03 0.00 -0.44 0.00 0.00 62.40 63.41 1j41 h SER 81 CO 0.19 0.01 0.17 0.00 -0.53 0.00 0.00 176.83 176.67 1j41 h ALA 82 N 1.28 0.89 -0.49 6.23 0.00 -1.83 -1.66 119.26 123.68 1j41 h ALA 82 Ca 0.17 -0.24 -0.12 0.00 0.00 0.00 0.00 54.91 54.72 1j41 h ALA 82 Cb 0.21 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1j41 h ALA 82 CO -0.25 0.59 -0.17 1.25 0.00 0.00 0.00 179.25 180.68 1j41 h LEU 83 N 1.00 0.97 -1.10 0.00 5.85 -1.71 -1.55 115.31 118.77 1j41 h LEU 83 Ca 0.21 -0.34 -0.09 0.00 0.84 0.00 0.00 57.88 58.50 1j41 h LEU 83 Cb 0.35 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 1j41 h LEU 83 CO 0.00 1.11 -0.40 0.77 -0.34 0.00 0.00 178.44 179.58 1j41 h SER 84 N 0.84 0.10 -0.31 1.25 4.64 -0.51 -0.65 113.55 118.92 1j41 h SER 84 Ca 0.12 -0.04 -0.01 0.00 -0.47 0.00 0.00 61.79 61.39 1j41 h SER 84 Cb 0.72 -0.03 -0.01 0.00 -0.31 0.00 0.00 62.40 62.77 1j41 h SER 84 CO 0.06 0.50 0.14 0.44 -0.87 0.00 0.00 176.83 177.09 1j41 h ASP 85 N 0.09 0.41 -0.51 4.97 3.32 -0.99 -1.38 116.42 122.33 1j41 h ASP 85 Ca 0.01 -0.14 -0.05 0.00 0.02 0.00 0.00 57.03 56.86 1j41 h ASP 85 Cb 0.75 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 40.17 1j41 h ASP 85 CO 0.06 0.44 0.12 0.25 -1.72 0.00 0.00 179.24 178.39 1j41 h LEU 86 N 0.36 0.77 -0.37 1.55 5.85 -0.74 -0.06 115.31 122.67 1j41 h LEU 86 Ca 0.10 -0.23 -0.01 0.00 0.84 0.00 0.00 57.88 58.58 1j41 h LEU 86 Cb 0.15 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 40.96 1j41 h LEU 86 CO -0.01 0.80 0.18 0.45 -0.34 0.00 0.00 178.44 179.52 1j41 h HIS 87 N 0.70 0.53 -0.22 1.25 3.86 -1.11 0.08 115.15 120.23 1j41 h HIS 87 Ca 0.16 -0.02 -0.13 0.00 -1.16 0.00 0.00 60.37 59.21 1j41 h HIS 87 Cb 0.34 -0.16 -0.01 0.00 1.06 0.00 0.00 27.41 28.63 1j41 h HIS 87 CO 0.02 0.44 -0.41 0.00 0.86 0.00 0.00 177.93 178.85 1j41 h ALA 88 N 1.03 0.88 0.00 2.45 0.00 -0.93 0.11 119.26 122.80 1j41 h ALA 88 Ca 0.13 -0.44 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1j41 h ALA 88 Cb 0.11 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1j41 h ALA 88 CO -0.02 0.64 -1.74 0.72 0.00 0.00 0.00 179.25 178.85 1j41 n HIS 89 N -4.03 0.00 0.01 0.00 8.25 -0.06 -4.69 115.22 114.71 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 0.51 -0.37 0.00 0.00 1.12 0.00 0.00 29.99 31.25 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 -2.06 0.00 0.17 -0.41 3.00 -0.09 -4.92 118.16 113.84 1j41 n LYS 90 Ca -0.03 0.00 -0.14 0.00 -0.00 0.00 0.00 58.31 58.14 1j41 n LYS 90 Cb 0.43 -0.10 -0.08 0.00 0.00 0.00 0.00 35.03 35.28 1j41 n LYS 90 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 1j41 h LEU 91 N 0.00 -0.30 -0.80 3.14 3.38 -1.34 -3.47 115.31 115.93 1j41 h LEU 91 Ca 0.00 -0.01 -0.40 0.00 0.09 0.00 0.00 57.88 57.56 1j41 h LEU 91 Cb 0.00 0.08 0.13 0.00 0.09 0.00 0.00 40.66 40.96 1j41 h LEU 91 CO 0.00 -0.19 -0.68 0.54 0.09 0.00 0.00 178.44 178.20 1j41 n ARG 92 N -5.23 -7.84 -2.16 1.13 1.74 0.38 -4.93 116.66 99.76 1j41 n ARG 92 Ca -0.10 0.82 -0.41 0.00 -0.77 0.00 0.00 57.85 57.39 1j41 n ARG 92 Cb 0.17 -5.87 -0.03 0.00 -1.02 0.00 0.00 32.46 25.71 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 3.10 0.31 1.55 1.01 -1.26 -4.94 120.40 116.84 1j41 s VAL 93 Ca 0.58 0.88 -0.30 0.00 0.00 0.00 0.00 61.98 63.15 1j41 s VAL 93 Cb -0.26 -3.56 -0.12 0.00 0.00 0.00 0.00 36.38 32.44 1j41 s VAL 93 CO 0.72 0.12 1.53 -0.67 0.00 0.00 0.00 175.10 176.80 1j41 n ASP 94 N 2.85 3.64 -0.36 3.32 -0.08 -1.26 -4.84 116.55 119.81 1j41 n ASP 94 Ca 0.07 1.17 0.37 0.00 -1.51 0.00 0.00 54.79 54.89 1j41 n ASP 94 Cb 0.42 -1.57 0.75 0.00 2.34 0.00 0.00 41.12 43.06 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 4.19 0.01 0.00 -0.67 0.11 -2.01 -1.58 132.00 132.05 1j41 h PRO 95 Ca -0.47 -0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.62 1j41 h PRO 95 Cb 1.24 -0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.34 1j41 h PRO 95 CO 0.75 0.01 -0.08 -0.24 -0.21 0.00 0.00 178.00 178.22 1j41 h VAL 96 N 0.02 0.76 0.00 3.15 3.04 -2.03 -2.49 116.25 118.70 1j41 h VAL 96 Ca 0.61 -0.33 -0.03 0.00 -1.01 0.00 0.00 66.70 65.94 1j41 h VAL 96 Cb 2.39 1.19 -0.00 0.00 -2.01 0.00 0.00 31.29 32.86 1j41 h VAL 96 CO -0.02 0.08 -0.14 0.78 -1.01 0.00 0.00 177.57 177.26 1j41 h ASN 97 N 0.00 0.00 -0.12 3.17 4.21 -1.64 -2.89 115.58 118.32 1j41 h ASN 97 Ca -0.00 0.00 -0.06 0.00 1.21 0.00 0.00 56.30 57.45 1j41 h ASN 97 Cb 0.19 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 37.37 1j41 h ASN 97 CO 0.01 0.14 -0.08 -0.26 -1.29 0.00 0.00 177.43 175.95 1j41 h PHE 98 N 0.00 0.44 -0.09 1.19 -1.00 -1.62 -1.59 116.94 114.27 1j41 h PHE 98 Ca -0.00 -0.05 -0.10 0.00 2.81 0.00 0.00 57.97 60.63 1j41 h PHE 98 Cb 0.75 -0.12 -0.01 0.00 3.61 0.00 0.00 35.95 40.17 1j41 h PHE 98 CO 0.00 0.50 -0.39 0.87 -1.61 0.00 0.00 178.31 177.67 1j41 h LYS 99 N 0.40 0.19 -0.11 1.51 1.57 -1.66 -0.77 116.57 117.68 1j41 h LYS 99 Ca 0.08 -0.08 -0.03 0.00 -1.87 0.00 0.00 60.65 58.74 1j41 h LYS 99 Cb 0.39 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.70 1j41 h LYS 99 CO 0.02 0.56 -0.06 -0.07 -0.57 0.00 0.00 179.45 179.33 1j41 h LEU 100 N 0.16 0.25 -0.62 2.94 3.38 -1.42 -1.31 115.31 118.69 1j41 h LEU 100 Ca 0.02 -0.42 -0.08 0.00 0.09 0.00 0.00 57.88 57.48 1j41 h LEU 100 Cb 0.77 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.43 1j41 h LEU 100 CO 0.06 0.61 0.07 0.25 0.09 0.00 0.00 178.44 179.53 1j41 h LEU 101 N -0.11 1.02 -0.48 1.67 5.85 -1.26 -1.88 115.31 120.12 1j41 h LEU 101 Ca 0.02 -0.27 0.03 0.00 0.84 0.00 0.00 57.88 58.50 1j41 h LEU 101 Cb 0.52 -0.27 -0.04 0.00 0.37 0.00 0.00 40.66 41.24 1j41 h LEU 101 CO 0.02 1.04 0.26 0.28 -0.34 0.00 0.00 178.44 179.69 1j41 h SER 102 N 0.96 0.39 -0.60 1.25 0.02 -1.08 0.19 113.55 114.69 1j41 h SER 102 Ca 0.19 0.02 0.03 0.00 -0.84 0.00 0.00 61.79 61.18 1j41 h SER 102 Cb 0.47 -0.06 -0.04 0.00 0.14 0.00 0.00 62.40 62.91 1j41 h SER 102 CO 0.02 0.28 0.36 -0.74 -1.14 0.00 0.00 176.83 175.61 1j41 h HIS 103 N 0.51 0.67 0.00 3.45 -0.00 -1.07 -0.87 115.15 117.85 1j41 h HIS 103 Ca 0.20 0.02 -0.08 0.00 -0.00 0.00 0.00 60.37 60.51 1j41 h HIS 103 Cb 0.08 -0.22 -0.01 0.00 -0.00 0.00 0.00 27.41 27.26 1j41 h HIS 103 CO -0.09 0.38 -0.39 0.00 -0.00 0.00 0.00 177.93 177.83 1j41 h LEU 105 N 0.00 0.68 -0.64 0.00 3.38 -0.09 -1.00 115.31 117.63 1j41 h LEU 105 Ca -0.00 -0.28 0.01 0.00 0.09 0.00 0.00 57.88 57.70 1j41 h LEU 105 Cb 0.75 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 41.28 1j41 h LEU 105 CO 0.05 0.79 0.42 -0.07 0.09 0.00 0.00 178.44 179.72 1j41 h LEU 106 N 0.54 0.71 -0.55 1.67 3.38 -0.53 -0.91 115.31 119.62 1j41 h LEU 106 Ca 0.12 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 1j41 h LEU 106 Cb 0.42 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.98 1j41 h LEU 106 CO 0.01 0.51 0.30 0.58 0.09 0.00 0.00 178.44 179.93 1j41 h VAL 107 N 0.84 1.18 -0.37 1.22 2.07 -0.94 0.13 116.25 120.38 1j41 h VAL 107 Ca 0.24 -0.47 0.00 0.00 0.82 0.00 0.00 66.70 67.29 1j41 h VAL 107 Cb -0.06 0.49 -0.02 0.00 -1.52 0.00 0.00 31.29 30.18 1j41 h VAL 107 CO -0.07 0.20 0.23 0.74 0.02 0.00 0.00 177.57 178.70 1j41 h THR 108 N 0.74 1.11 -0.63 2.57 2.02 -0.89 -0.75 112.91 117.08 1j41 h THR 108 Ca 0.19 -0.24 -0.05 0.00 0.77 0.00 0.00 66.41 67.09 1j41 h THR 108 Cb 0.05 0.60 -0.03 0.00 -1.74 0.00 0.00 68.15 67.04 1j41 h THR 108 CO -0.03 0.11 0.21 -0.07 0.37 0.00 0.00 175.52 176.11 1j41 h LEU 109 N 0.49 0.91 -1.10 2.58 3.38 -0.87 -2.42 115.31 118.29 1j41 h LEU 109 Ca 0.13 -0.20 -0.00 0.00 0.09 0.00 0.00 57.88 57.90 1j41 h LEU 109 Cb -0.02 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 40.45 1j41 h LEU 109 CO -0.03 0.87 0.52 0.00 0.09 0.00 0.00 178.44 179.89 1j41 h ALA 110 N 1.08 1.33 0.00 1.53 0.00 -0.47 0.19 119.26 122.91 1j41 h ALA 110 Ca 0.20 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 1j41 h ALA 110 Cb 0.28 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 17.73 1j41 h ALA 110 CO -0.01 0.59 -0.07 0.00 0.00 0.00 0.00 179.25 179.76 1j41 h ALA 111 N 1.42 1.00 0.00 0.00 0.00 -0.74 -3.30 119.26 117.64 1j41 h ALA 111 Ca 0.30 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 1j41 h ALA 111 Cb -0.07 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.71 1j41 h ALA 111 CO -0.06 0.09 -1.43 0.72 0.00 0.00 0.00 179.25 178.57 1j41 n HIS 112 N -3.18 0.00 -3.21 0.00 -0.00 -0.91 -4.79 115.22 103.13 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 0.37 -0.23 -0.06 0.00 -0.00 0.00 0.00 29.99 30.08 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 -1.86 3.40 -0.27 2.41 4.77 0.61 -4.94 117.00 121.12 1j41 n LEU 113 Ca -0.03 -5.42 0.02 0.00 -0.03 0.00 0.00 56.01 50.55 1j41 n LEU 113 Cb 0.28 -0.37 0.15 0.00 -2.33 0.00 0.00 43.42 41.15 1j41 n LEU 113 CO 0.19 2.19 1.11 1.55 -1.33 0.00 0.00 177.39 181.09 1j41 h PRO 114 N 3.63 0.68 -0.14 3.23 0.13 -1.82 -1.32 132.00 136.39 1j41 h PRO 114 Ca 0.15 -0.04 -0.20 0.00 -0.87 0.00 0.00 66.00 65.04 1j41 h PRO 114 Cb 0.65 -0.15 0.00 0.00 0.13 0.00 0.00 31.00 31.63 1j41 h PRO 114 CO 0.76 0.45 -0.71 0.00 -0.23 0.00 0.00 178.00 178.28 1j41 h ALA 115 N 1.43 0.48 0.00 -0.56 0.00 -1.94 -3.32 119.26 115.35 1j41 h ALA 115 Ca 0.37 -0.58 -0.15 0.00 0.00 0.00 0.00 54.91 54.55 1j41 h ALA 115 Cb 0.34 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 1j41 h ALA 115 CO -0.25 0.71 -0.69 0.93 0.00 0.00 0.00 179.25 179.96 1j41 h GLU 116 N 0.44 0.00 -2.93 0.00 3.07 -1.86 -3.39 114.58 109.92 1j41 h GLU 116 Ca -0.03 0.00 -0.69 0.00 -0.50 0.00 0.00 59.36 58.14 1j41 h GLU 116 Cb 1.31 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 29.20 1j41 h GLU 116 CO 0.14 0.69 3.39 0.34 -1.40 0.00 0.00 179.01 182.17 1j41 n PHE 117 N -3.34 2.52 -1.49 4.33 7.35 -0.54 -4.74 117.46 121.54 1j41 n PHE 117 Ca 0.01 -3.01 -0.29 0.00 -0.76 0.00 0.00 57.45 53.39 1j41 n PHE 117 Cb 0.78 -2.30 0.12 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 1.20 2.55 0.23 -2.13 -4.23 -1.26 -4.76 115.64 107.23 1j41 s THR 118 Ca 0.64 0.18 -0.07 0.00 -1.18 0.00 0.00 61.69 61.26 1j41 s THR 118 Cb 0.18 -2.89 0.18 0.00 1.34 0.00 0.00 72.50 71.31 1j41 s THR 118 CO -0.07 -0.23 1.77 -0.65 -0.54 0.00 0.00 174.62 174.90 1j41 h PRO 119 N -1.34 0.54 -0.62 3.99 0.11 -1.99 -0.01 132.00 132.68 1j41 h PRO 119 Ca -0.49 -0.03 -0.05 0.00 0.11 0.00 0.00 66.00 65.53 1j41 h PRO 119 Cb 1.30 -0.12 -0.03 0.00 0.11 0.00 0.00 31.00 32.26 1j41 h PRO 119 CO 0.60 0.36 0.18 0.00 -0.21 0.00 0.00 178.00 178.92 1j41 h ALA 120 N 1.44 0.81 -0.35 -0.75 0.00 -1.96 -0.81 119.26 117.64 1j41 h ALA 120 Ca 0.35 -0.21 -0.07 0.00 0.00 0.00 0.00 54.91 54.98 1j41 h ALA 120 Cb 0.40 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1j41 h ALA 120 CO -0.29 0.49 -0.06 0.28 0.00 0.00 0.00 179.25 179.68 1j41 h VAL 121 N 0.89 1.27 -0.25 0.00 2.07 -1.78 -1.01 116.25 117.44 1j41 h VAL 121 Ca 0.20 -1.09 0.06 0.00 0.82 0.00 0.00 66.70 66.69 1j41 h VAL 121 Cb 0.31 1.28 -0.07 0.00 -1.52 0.00 0.00 31.29 31.29 1j41 h VAL 121 CO -0.00 0.36 -0.22 -0.74 0.02 0.00 0.00 177.57 176.98 1j41 h HIS 122 N 0.44 -0.59 -0.61 1.57 6.17 -0.87 0.14 115.15 121.41 1j41 h HIS 122 Ca 0.09 0.04 0.07 0.00 0.71 0.00 0.00 60.37 61.28 1j41 h HIS 122 Cb 0.54 0.30 -0.06 0.00 2.52 0.00 0.00 27.41 30.71 1j41 h HIS 122 CO 0.05 -0.30 0.30 0.00 0.71 0.00 0.00 177.93 178.68 1j41 h ALA 123 N 0.86 0.80 -0.46 5.26 0.00 -0.91 -0.75 119.26 124.05 1j41 h ALA 123 Ca 0.14 0.04 -0.06 0.00 0.00 0.00 0.00 54.91 55.03 1j41 h ALA 123 Cb 0.44 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 1j41 h ALA 123 CO -0.38 -0.07 0.07 0.77 0.00 0.00 0.00 179.25 179.64 1j41 h SER 124 N 0.55 0.75 -0.71 0.00 0.02 -0.65 -1.27 113.55 112.23 1j41 h SER 124 Ca 0.28 -0.27 -0.05 0.00 -0.84 0.00 0.00 61.79 60.92 1j41 h SER 124 Cb 0.24 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 62.55 1j41 h SER 124 CO -0.21 0.82 0.26 -0.07 -1.14 0.00 0.00 176.83 176.49 1j41 h LEU 125 N 0.64 1.00 -0.25 5.07 3.38 -0.51 -0.38 115.31 124.26 1j41 h LEU 125 Ca 0.14 -0.18 -0.00 0.00 0.09 0.00 0.00 57.88 57.92 1j41 h LEU 125 Cb 0.40 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 1j41 h LEU 125 CO 0.01 0.92 0.15 -0.78 0.09 0.00 0.00 178.44 178.83 1j41 h ASP 126 N 1.03 0.31 -0.74 -0.43 3.58 -0.84 -0.06 116.42 119.27 1j41 h ASP 126 Ca 0.24 -0.06 0.01 0.00 0.42 0.00 0.00 57.03 57.64 1j41 h ASP 126 Cb 0.24 -0.08 -0.04 0.00 1.72 0.00 0.00 39.33 41.18 1j41 h ASP 126 CO -0.02 0.28 0.49 0.11 -2.88 0.00 0.00 179.24 177.22 1j41 h LYS 127 N 0.31 0.95 -0.31 0.28 1.57 -0.97 -1.77 116.57 116.64 1j41 h LYS 127 Ca 0.09 -0.06 -0.02 0.00 -1.87 0.00 0.00 60.65 58.80 1j41 h LYS 127 Cb 0.03 -0.21 -0.01 0.00 0.08 0.00 0.00 32.23 32.11 1j41 h LYS 127 CO -0.02 0.63 0.13 0.35 -0.57 0.00 0.00 179.45 179.97 1j41 h PHE 128 N 0.98 0.46 -0.23 -1.35 3.57 -0.70 -0.76 116.94 118.91 1j41 h PHE 128 Ca 0.28 -0.03 -0.09 0.00 3.53 0.00 0.00 57.97 61.66 1j41 h PHE 128 Cb -0.08 -0.14 -0.01 0.00 2.79 0.00 0.00 35.95 38.51 1j41 h PHE 128 CO -0.03 0.44 -0.25 -0.07 -2.23 0.00 0.00 178.31 176.17 1j41 h LEU 129 N 0.35 0.44 -0.85 0.59 3.38 -0.88 0.24 115.31 118.58 1j41 h LEU 129 Ca 0.10 -0.14 -0.08 0.00 0.09 0.00 0.00 57.88 57.85 1j41 h LEU 129 Cb 0.16 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.77 1j41 h LEU 129 CO -0.01 0.69 0.02 0.00 0.09 0.00 0.00 178.44 179.23 1j41 h ALA 130 N 1.35 1.05 -0.45 1.53 0.00 -1.09 -0.97 119.26 120.68 1j41 h ALA 130 Ca 0.06 -0.27 -0.10 0.00 0.00 0.00 0.00 54.91 54.60 1j41 h ALA 130 Cb 0.65 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 1j41 h ALA 130 CO 0.05 0.60 -0.12 0.77 0.00 0.00 0.00 179.25 180.55 1j41 h SER 131 N 0.82 0.88 -0.46 0.00 0.02 -0.22 -0.52 113.55 114.07 1j41 h SER 131 Ca 0.16 -0.37 0.01 0.00 -0.84 0.00 0.00 61.79 60.75 1j41 h SER 131 Cb 0.46 -0.24 -0.03 0.00 0.14 0.00 0.00 62.40 62.73 1j41 h SER 131 CO 0.02 1.04 0.30 0.58 -1.14 0.00 0.00 176.83 177.62 1j41 h VAL 132 N 0.70 1.10 -0.73 2.27 2.07 -0.84 -1.72 116.25 119.10 1j41 h VAL 132 Ca 0.11 -0.21 0.01 0.00 0.82 0.00 0.00 66.70 67.44 1j41 h VAL 132 Cb 0.66 0.44 -0.04 0.00 -1.52 0.00 0.00 31.29 30.83 1j41 h VAL 132 CO 0.05 0.11 0.48 0.28 0.02 0.00 0.00 177.57 178.51 1j41 h SER 133 N 0.60 0.83 -0.51 0.57 0.02 -0.94 -0.33 113.55 113.79 1j41 h SER 133 Ca 0.17 -0.02 0.03 0.00 -0.84 0.00 0.00 61.79 61.14 1j41 h SER 133 Cb -0.05 -0.20 -0.04 0.00 0.14 0.00 0.00 62.40 62.25 1j41 h SER 133 CO -0.05 0.59 0.29 0.74 -1.14 0.00 0.00 176.83 177.26 1j41 h THR 134 N 0.98 1.01 -0.57 -2.27 2.02 -0.71 -1.44 112.91 111.93 1j41 h THR 134 Ca 0.27 -0.19 -0.03 0.00 0.77 0.00 0.00 66.41 67.23 1j41 h THR 134 Cb -0.09 0.40 -0.03 0.00 -1.74 0.00 0.00 68.15 66.69 1j41 h THR 134 CO -0.07 0.10 0.26 0.58 0.37 0.00 0.00 175.52 176.76 1j41 h VAL 135 N 0.57 1.21 0.00 3.16 2.07 -0.87 -1.96 116.25 120.43 1j41 h VAL 135 Ca 0.21 -0.63 -0.01 0.00 0.82 0.00 0.00 66.70 67.10 1j41 h VAL 135 Cb 0.07 0.57 -0.00 0.00 -1.52 0.00 0.00 31.29 30.40 1j41 h VAL 135 CO -0.12 0.25 -0.04 -0.07 0.02 0.00 0.00 177.57 177.61 1j41 h LEU 136 N 0.78 0.00 -2.58 2.57 3.38 -0.44 -2.19 115.31 116.83 1j41 h LEU 136 Ca 0.19 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.16 1j41 h LEU 136 Cb 0.15 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.90 1j41 h LEU 136 CO -0.02 0.04 0.00 0.35 0.09 0.00 0.00 178.44 178.90 1j41 n THR 137 N -3.21 0.79 0.29 0.22 -2.24 -0.60 -4.47 114.28 105.05 1j41 n THR 137 Ca -0.01 -0.90 0.18 0.00 -2.27 0.00 0.00 64.05 61.06 1j41 n THR 137 Cb 0.24 0.67 0.78 0.00 -2.10 0.00 0.00 70.33 69.93 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 2.90 0.00 -0.46 3.42 4.64 -0.69 -2.62 113.55 120.74 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 0.79 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.88 1j41 h SER 138 CO 0.00 0.01 0.00 0.29 -0.87 0.00 0.00 176.83 176.26 1j41 n LYS 139 N -3.11 2.92 -0.12 4.77 5.02 -1.26 -4.68 118.16 121.70 1j41 n LYS 139 Ca -0.00 -2.33 0.04 0.00 -2.02 0.00 0.00 58.31 53.99 1j41 n LYS 139 Cb 0.26 -1.44 0.35 0.00 -0.02 0.00 0.00 35.03 34.18 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 2.72 0.72 0.00 2.13 -1.99 -1.79 -3.46 116.97 115.30 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 0.91 -0.24 0.00 0.00 2.00 0.00 0.00 36.73 39.40 1j41 h TYR 140 CO 0.36 0.43 0.00 2.89 -0.00 0.00 0.00 178.16 181.84