#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qxd s LEU 2 N 0.00 4.26 0.57 7.52 1.02 -1.26 -5.06 118.68 125.73 1qxd s LEU 2 Ca 0.00 0.47 -0.15 0.00 0.02 0.00 0.00 54.13 54.47 1qxd s LEU 2 Cb 0.00 -2.31 -0.05 0.00 0.02 0.00 0.00 46.19 43.85 1qxd s LEU 2 CO 0.00 0.14 1.02 -0.94 0.02 0.00 0.00 176.35 176.60 1qxd s SER 3 N 0.28 6.19 0.40 2.29 1.04 -1.26 -4.81 113.70 117.82 1qxd s SER 3 Ca 0.15 1.62 0.18 0.00 0.48 0.00 0.00 55.95 58.38 1qxd s SER 3 Cb -0.13 -2.51 1.09 0.00 0.10 0.00 0.00 66.02 64.57 1qxd s SER 3 CO 0.03 -0.89 1.78 -0.65 0.98 0.00 0.00 173.24 174.49 1qxd h PRO 4 N 0.41 0.40 -0.54 4.02 0.11 -1.99 0.37 132.00 134.77 1qxd h PRO 4 Ca -0.46 -0.02 -0.07 0.00 0.11 0.00 0.00 66.00 65.56 1qxd h PRO 4 Cb 1.20 -0.09 -0.02 0.00 0.11 0.00 0.00 31.00 32.20 1qxd h PRO 4 CO 0.60 0.26 0.07 0.00 -0.21 0.00 0.00 178.00 178.72 1qxd h ALA 5 N 1.62 0.72 -0.21 -0.75 0.00 -1.99 -0.01 119.26 118.65 1qxd h ALA 5 Ca 0.58 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 55.23 1qxd h ALA 5 Cb 1.44 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 19.02 1qxd h ALA 5 CO -0.29 0.48 0.13 -0.44 0.00 0.00 0.00 179.25 179.13 1qxd h ASP 6 N 0.79 0.25 -0.62 0.00 3.32 -0.68 0.20 116.42 119.68 1qxd h ASP 6 Ca 0.16 -0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.18 1qxd h ASP 6 Cb 0.44 -0.06 -0.03 0.00 0.22 0.00 0.00 39.33 39.89 1qxd h ASP 6 CO 0.01 0.21 0.40 0.11 -1.72 0.00 0.00 179.24 178.25 1qxd h LYS 7 N 0.26 0.83 -0.63 3.56 1.57 -0.88 0.48 116.57 121.77 1qxd h LYS 7 Ca 0.08 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 1qxd h LYS 7 Cb 0.00 -0.18 -0.03 0.00 0.08 0.00 0.00 32.23 32.10 1qxd h LYS 7 CO -0.01 0.57 0.37 1.15 -0.57 0.00 0.00 179.45 180.96 1qxd h THR 8 N 0.84 1.19 -0.12 -0.16 2.02 -0.70 -0.25 112.91 115.73 1qxd h THR 8 Ca 0.23 -0.43 -0.01 0.00 0.77 0.00 0.00 66.41 66.97 1qxd h THR 8 Cb -0.07 0.34 -0.01 0.00 -1.74 0.00 0.00 68.15 66.68 1qxd h THR 8 CO -0.05 0.20 0.05 0.78 0.37 0.00 0.00 175.52 176.87 1qxd h ASN 9 N 0.85 0.17 -0.37 4.18 -0.26 0.23 -1.72 115.58 118.67 1qxd h ASN 9 Ca 0.22 -0.16 -0.01 0.00 -0.56 0.00 0.00 56.30 55.80 1qxd h ASN 9 Cb -0.01 -0.04 -0.02 0.00 -1.06 0.00 0.00 38.32 37.19 1qxd h ASN 9 CO -0.04 0.28 0.20 0.58 -1.06 0.00 0.00 177.43 177.40 1qxd h VAL 10 N 0.04 1.14 -0.80 2.81 2.07 0.22 0.12 116.25 121.85 1qxd h VAL 10 Ca 0.04 -0.37 -0.03 0.00 0.82 0.00 0.00 66.70 67.17 1qxd h VAL 10 Cb 0.17 0.71 -0.04 0.00 -1.52 0.00 0.00 31.29 30.61 1qxd h VAL 10 CO -0.00 0.15 0.39 0.11 0.02 0.00 0.00 177.57 178.23 1qxd h LYS 11 N 0.47 1.15 0.13 1.57 1.57 -1.03 -0.90 116.57 119.53 1qxd h LYS 11 Ca 0.13 -0.17 -0.01 0.00 -1.87 0.00 0.00 60.65 58.74 1qxd h LYS 11 Cb 0.05 -0.21 0.00 0.00 0.08 0.00 0.00 32.23 32.16 1qxd h LYS 11 CO -0.02 0.89 -0.06 0.00 -0.57 0.00 0.00 179.45 179.69 1qxd h ALA 12 N 1.20 -0.17 -0.69 3.86 0.00 -0.84 -1.61 119.26 121.02 1qxd h ALA 12 Ca 0.28 -0.13 -0.08 0.00 0.00 0.00 0.00 54.91 54.98 1qxd h ALA 12 Cb 0.11 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 1qxd h ALA 12 CO -0.04 -0.49 0.12 0.00 0.00 0.00 0.00 179.25 178.85 1qxd h ALA 13 N 0.45 0.92 0.00 0.00 0.00 -0.93 -1.62 119.26 118.08 1qxd h ALA 13 Ca -0.02 -0.27 -0.05 0.00 0.00 0.00 0.00 54.91 54.58 1qxd h ALA 13 Cb 0.32 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1qxd h ALA 13 CO 0.03 0.67 -0.22 2.35 0.00 0.00 0.00 179.25 182.09 1qxd h TRP 14 N 1.06 0.00 -0.10 0.00 2.91 -1.14 0.05 115.95 118.72 1qxd h TRP 14 Ca 0.21 0.00 -0.07 0.00 1.13 0.00 0.00 58.89 60.16 1qxd h TRP 14 Cb 0.43 0.00 0.00 0.00 -0.51 0.00 0.00 29.16 29.08 1qxd h TRP 14 CO 0.03 0.22 -0.19 0.78 -1.03 0.00 0.00 178.44 178.25 1qxd h GLY 15 N 1.00 0.34 0.55 2.65 0.00 -0.69 -1.99 103.07 104.93 1qxd h GLY 15 Ca -0.00 -0.40 0.13 0.00 0.00 0.00 0.00 47.33 47.06 1qxd h GLY 15 CO 0.03 0.36 0.58 0.50 0.00 0.00 0.00 176.54 178.01 1qxd h LYS 16 N -0.13 0.76 -0.56 4.80 1.79 -0.40 0.91 116.57 123.74 1qxd h LYS 16 Ca 0.00 -0.05 -0.04 0.00 -2.18 0.00 0.00 60.65 58.39 1qxd h LYS 16 Cb 0.78 -0.17 -0.03 0.00 -1.58 0.00 0.00 32.23 31.23 1qxd h LYS 16 CO 0.04 0.51 0.18 0.28 -1.08 0.00 0.00 179.45 179.38 1qxd h VAL 17 N 0.79 1.21 0.00 0.50 2.07 -0.75 -3.45 116.25 116.62 1qxd h VAL 17 Ca 0.45 -0.72 0.00 0.00 0.82 0.00 0.00 66.70 67.26 1qxd h VAL 17 Cb 0.62 0.59 0.00 0.00 -1.52 0.00 0.00 31.29 30.98 1qxd h VAL 17 CO -0.21 0.28 0.00 0.61 0.02 0.00 0.00 177.57 178.26 1qxd n GLY 18 N -0.97 2.24 0.28 2.17 0.00 0.31 -1.17 105.19 108.05 1qxd n GLY 18 Ca 0.04 -0.15 0.16 0.00 0.00 0.00 0.00 46.02 46.07 1qxd n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qxd h ALA 19 N -0.22 1.15 -0.01 4.61 0.00 -1.87 -2.64 119.26 120.29 1qxd h ALA 19 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1qxd h ALA 19 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1qxd h ALA 19 CO 0.00 -0.15 0.00 0.72 0.00 0.00 0.00 179.25 179.82 1qxd n HIS 20 N -2.72 0.01 0.09 0.00 8.25 -0.32 -4.41 115.22 116.13 1qxd n HIS 20 Ca -0.02 -0.01 -0.15 0.00 -0.26 0.00 0.00 57.72 57.29 1qxd n HIS 20 Cb 0.22 0.00 -0.08 0.00 1.12 0.00 0.00 29.99 31.25 1qxd n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1qxd h ALA 21 N 3.95 -0.79 -0.68 -1.41 0.00 -1.59 -0.80 119.26 117.93 1qxd h ALA 21 Ca 0.00 -0.07 0.11 0.00 0.00 0.00 0.00 54.91 54.95 1qxd h ALA 21 Cb 0.10 0.78 -0.08 0.00 0.00 0.00 0.00 17.79 18.59 1qxd h ALA 21 CO 0.00 -1.02 0.27 0.78 0.00 0.00 0.00 179.25 179.28 1qxd h GLY 22 N -0.65 1.00 0.67 0.00 0.00 -1.82 0.41 103.07 102.68 1qxd h GLY 22 Ca 0.02 -0.14 0.01 0.00 0.00 0.00 0.00 47.33 47.23 1qxd h GLY 22 CO -0.29 -0.04 -0.19 0.83 0.00 0.00 0.00 176.54 176.85 1qxd h GLU 23 N 0.44 -0.35 -0.87 4.80 5.08 -1.72 -0.91 114.58 121.05 1qxd h GLU 23 Ca 0.36 0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.73 1qxd h GLU 23 Cb 0.48 0.08 -0.04 0.00 0.50 0.00 0.00 28.75 29.77 1qxd h GLU 23 CO -0.35 -0.23 0.51 1.88 -1.00 0.00 0.00 179.01 179.82 1qxd h TYR 24 N -0.36 1.17 -0.44 4.33 0.05 -0.20 0.67 116.97 122.20 1qxd h TYR 24 Ca 0.03 -0.01 0.01 0.00 0.05 0.00 0.00 58.73 58.81 1qxd h TYR 24 Cb 0.38 -0.38 -0.02 0.00 1.01 0.00 0.00 36.73 37.72 1qxd h TYR 24 CO -0.19 0.79 0.29 0.78 -1.05 0.00 0.00 178.16 178.78 1qxd h GLY 25 N 1.21 0.59 1.00 3.88 0.00 0.14 0.32 103.07 110.20 1qxd h GLY 25 Ca 0.31 -0.22 -0.20 0.00 0.00 0.00 0.00 47.33 47.22 1qxd h GLY 25 CO -0.05 0.20 -0.78 0.00 0.00 0.00 0.00 176.54 175.90 1qxd h ALA 26 N 1.74 0.13 -0.11 3.60 0.00 0.21 -2.36 119.26 122.47 1qxd h ALA 26 Ca 0.17 -0.62 -0.06 0.00 0.00 0.00 0.00 54.91 54.40 1qxd h ALA 26 Cb -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1qxd h ALA 26 CO -0.04 0.52 -0.21 1.49 0.00 0.00 0.00 179.25 181.01 1qxd h GLU 27 N 0.17 0.18 0.02 0.00 4.81 -0.44 -1.55 114.58 117.77 1qxd h GLU 27 Ca -0.09 -0.05 -0.00 0.00 -0.13 0.00 0.00 59.36 59.09 1qxd h GLU 27 Cb 1.46 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 30.82 1qxd h GLU 27 CO 0.16 0.39 -0.01 0.00 -0.73 0.00 0.00 179.01 178.82 1qxd h ALA 28 N 1.62 -0.03 -0.73 2.92 0.00 -0.32 -1.35 119.26 121.38 1qxd h ALA 28 Ca 0.03 -0.16 0.09 0.00 0.00 0.00 0.00 54.91 54.87 1qxd h ALA 28 Cb 0.47 0.01 -0.07 0.00 0.00 0.00 0.00 17.79 18.20 1qxd h ALA 28 CO 0.03 -0.36 0.37 -0.07 0.00 0.00 0.00 179.25 179.23 1qxd h LEU 29 N -0.34 0.49 -0.48 0.00 3.38 -1.05 -1.52 115.31 115.80 1qxd h LEU 29 Ca -0.00 0.06 -0.05 0.00 0.09 0.00 0.00 57.88 57.97 1qxd h LEU 29 Cb 0.33 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.03 1qxd h LEU 29 CO 0.00 0.28 0.10 -0.08 0.09 0.00 0.00 178.44 178.83 1qxd h GLU 30 N 0.63 0.78 -0.88 1.13 4.81 -1.16 -1.04 114.58 118.85 1qxd h GLU 30 Ca 0.36 -0.20 0.03 0.00 -0.13 0.00 0.00 59.36 59.42 1qxd h GLU 30 Cb 0.37 -0.10 -0.05 0.00 0.63 0.00 0.00 28.75 29.60 1qxd h GLU 30 CO -0.27 0.77 0.58 0.00 -0.73 0.00 0.00 179.01 179.37 1qxd h ARG 31 N 0.65 1.09 -0.21 1.92 3.08 -0.67 -1.30 114.38 118.94 1qxd h ARG 31 Ca 0.15 -0.07 -0.07 0.00 0.07 0.00 0.00 59.98 60.06 1qxd h ARG 31 Cb 0.36 -0.25 -0.00 0.00 0.08 0.00 0.00 29.97 30.16 1qxd h ARG 31 CO 0.01 0.72 -0.16 1.98 -1.07 0.00 0.00 179.97 181.45 1qxd h MET 32 N 1.12 0.48 -0.21 0.04 4.05 -0.84 -0.06 114.93 119.52 1qxd h MET 32 Ca 0.34 -0.23 -0.05 0.00 -0.28 0.00 0.00 59.70 59.48 1qxd h MET 32 Cb -0.01 -0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 30.77 1qxd h MET 32 CO -0.10 0.79 -0.10 0.74 0.23 0.00 0.00 176.91 178.48 1qxd h PHE 33 N 0.17 0.34 0.07 1.39 0.04 -0.88 0.24 116.94 118.32 1qxd h PHE 33 Ca 0.04 -0.04 -0.00 0.00 2.80 0.00 0.00 57.97 60.77 1qxd h PHE 33 Cb 0.68 -0.10 0.00 0.00 2.20 0.00 0.00 35.95 38.73 1qxd h PHE 33 CO 0.07 0.43 -0.03 -0.07 -0.60 0.00 0.00 178.31 178.11 1qxd h LEU 34 N 0.31 -0.08 -0.81 1.54 3.38 -1.12 -2.85 115.31 115.69 1qxd h LEU 34 Ca 0.06 -0.53 -0.12 0.00 0.09 0.00 0.00 57.88 57.38 1qxd h LEU 34 Cb 0.37 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.13 1qxd h LEU 34 CO 0.02 0.55 -0.48 0.28 0.09 0.00 0.00 178.44 178.90 1qxd h SER 35 N -0.79 0.29 -2.14 -0.43 0.02 -0.92 -3.35 113.55 106.23 1qxd h SER 35 Ca -0.01 -0.14 -0.58 0.00 -0.84 0.00 0.00 61.79 60.23 1qxd h SER 35 Cb 0.61 -0.08 -0.40 0.00 0.14 0.00 0.00 62.40 62.67 1qxd h SER 35 CO 0.02 0.73 -0.94 0.49 -1.14 0.00 0.00 176.83 175.99 1qxd n PHE 36 N -3.97 0.78 0.08 3.45 3.72 0.84 -4.97 117.46 117.39 1qxd n PHE 36 Ca -0.02 -3.72 0.21 0.00 -0.05 0.00 0.00 57.45 53.87 1qxd n PHE 36 Cb 0.53 -0.35 0.68 0.00 -0.94 0.00 0.00 39.48 39.40 1qxd n PHE 36 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1qxd h PRO 37 N 4.28 0.00 -0.50 -1.08 0.13 -1.64 -0.18 132.00 133.02 1qxd h PRO 37 Ca 0.13 0.00 0.08 0.00 -0.87 0.00 0.00 66.00 65.34 1qxd h PRO 37 Cb 0.82 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.92 1qxd h PRO 37 CO 0.56 0.00 0.34 1.79 -0.23 0.00 0.00 178.00 180.46 1qxd h THR 38 N 0.00 0.92 -0.15 1.56 1.35 -1.90 0.56 112.91 115.25 1qxd h THR 38 Ca 0.22 -0.11 0.04 0.00 -0.55 0.00 0.00 66.41 66.01 1qxd h THR 38 Cb 1.38 0.56 -0.01 0.00 -1.73 0.00 0.00 68.15 68.35 1qxd h THR 38 CO -0.00 0.06 0.20 0.71 -0.25 0.00 0.00 175.52 176.23 1qxd h THR 39 N 0.33 0.38 0.00 6.82 1.35 -1.33 -1.90 112.91 118.56 1qxd h THR 39 Ca 0.22 0.00 -0.01 0.00 -0.55 0.00 0.00 66.41 66.08 1qxd h THR 39 Cb 0.46 0.84 -0.00 0.00 -1.73 0.00 0.00 68.15 67.71 1qxd h THR 39 CO -0.05 0.00 -0.04 0.11 -0.25 0.00 0.00 175.52 175.28 1qxd h LYS 40 N 0.00 0.00 -0.08 4.72 1.57 -1.07 -1.97 116.57 119.74 1qxd h LYS 40 Ca 0.07 0.00 0.02 0.00 -1.87 0.00 0.00 60.65 58.87 1qxd h LYS 40 Cb 0.46 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.77 1qxd h LYS 40 CO -0.00 0.04 0.23 1.15 -0.57 0.00 0.00 179.45 180.31 1qxd h THR 41 N 0.00 0.15 0.00 -0.16 2.02 -1.51 0.80 112.91 114.21 1qxd h THR 41 Ca -0.00 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.18 1qxd h THR 41 Cb 0.11 0.79 0.00 0.00 -1.74 0.00 0.00 68.15 67.31 1qxd h THR 41 CO 0.01 0.00 -0.40 1.88 0.37 0.00 0.00 175.52 177.38 1qxd h TYR 42 N 0.00 0.00 -2.14 3.16 0.05 -1.58 -3.36 116.97 113.10 1qxd h TYR 42 Ca 0.04 0.00 -0.57 0.00 0.05 0.00 0.00 58.73 58.25 1qxd h TYR 42 Cb 0.50 0.00 -0.41 0.00 1.01 0.00 0.00 36.73 37.83 1qxd h TYR 42 CO 0.00 0.00 -0.81 1.19 -1.05 0.00 0.00 178.16 177.49 1qxd n PHE 43 N -2.46 2.34 -0.18 4.88 3.01 0.27 -4.91 117.46 120.41 1qxd n PHE 43 Ca 0.03 -3.93 -0.10 0.00 1.01 0.00 0.00 57.45 54.46 1qxd n PHE 43 Cb 0.48 -0.47 0.01 0.00 -0.01 0.00 0.00 39.48 39.48 1qxd n PHE 43 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1qxd h PRO 44 N 3.68 0.93 -0.09 -1.08 0.13 -1.72 -3.06 132.00 130.79 1qxd h PRO 44 Ca 0.14 -0.31 0.00 0.00 -0.87 0.00 0.00 66.00 64.96 1qxd h PRO 44 Cb 0.72 -0.08 0.00 0.00 0.13 0.00 0.00 31.00 31.77 1qxd h PRO 44 CO 0.70 0.97 0.00 0.72 -0.23 0.00 0.00 178.00 180.16 1qxd n HIS 45 N -4.27 0.12 -3.60 1.56 8.25 -1.26 -4.86 115.22 111.15 1qxd n HIS 45 Ca 0.01 -0.06 -0.27 0.00 -0.26 0.00 0.00 57.72 57.14 1qxd n HIS 45 Cb 0.34 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.42 1qxd n HIS 45 CO 0.00 0.00 0.00 -0.06 0.64 0.00 0.00 176.34 176.92 1qxd s PHE 46 N -1.88 3.48 -0.56 4.41 0.40 -1.16 -5.04 117.98 117.64 1qxd s PHE 46 Ca 0.23 0.38 -0.18 0.00 -0.60 0.00 0.00 56.93 56.76 1qxd s PHE 46 Cb 0.12 -1.89 0.09 0.00 0.51 0.00 0.00 43.02 41.85 1qxd s PHE 46 CO 0.18 0.31 0.64 0.34 0.70 0.00 0.00 175.22 177.39 1qxd s ASP 47 N -3.32 6.19 -0.14 1.36 2.15 -1.26 -4.94 116.67 116.72 1qxd s ASP 47 Ca 0.39 -1.34 0.08 0.00 0.43 0.00 0.00 52.55 52.12 1qxd s ASP 47 Cb -0.11 -2.28 0.47 0.00 -0.30 0.00 0.00 42.92 40.70 1qxd s ASP 47 CO 0.30 -1.00 1.21 0.18 -0.17 0.00 0.00 175.17 175.69 1qxd n LEU 48 N 6.10 3.72 -4.77 -1.34 7.99 -1.26 -4.43 117.00 123.01 1qxd n LEU 48 Ca -0.09 -1.89 -0.31 0.00 -0.01 0.00 0.00 56.01 53.71 1qxd n LEU 48 Cb 0.43 -0.61 0.10 0.00 -0.11 0.00 0.00 43.42 43.23 1qxd n LEU 48 CO 0.56 0.47 0.69 -0.94 -1.51 0.00 0.00 177.39 176.66 1qxd s SER 49 N -0.44 4.38 0.21 -1.43 1.04 -1.26 -4.92 113.70 111.28 1qxd s SER 49 Ca 0.31 1.65 -0.19 0.00 0.48 0.00 0.00 55.95 58.20 1qxd s SER 49 Cb 0.24 -2.38 0.18 0.00 0.10 0.00 0.00 66.02 64.16 1qxd s SER 49 CO 0.09 -2.09 1.57 -0.74 0.98 0.00 0.00 173.24 173.05 1qxd h HIS 50 N -1.16 -1.02 -0.15 5.02 2.76 -2.01 -1.59 115.15 117.00 1qxd h HIS 50 Ca -0.45 0.09 0.00 0.00 -2.20 0.00 0.00 60.37 57.81 1qxd h HIS 50 Cb 1.24 0.56 0.00 0.00 1.55 0.00 0.00 27.41 30.77 1qxd h HIS 50 CO 0.53 -0.39 0.00 0.41 -1.30 0.00 0.00 177.93 177.18 1qxd n GLY 51 N -1.45 -0.07 2.79 5.26 0.00 -1.26 -4.95 105.19 105.50 1qxd n GLY 51 Ca 0.07 -0.30 -0.51 0.00 0.00 0.00 0.00 46.02 45.28 1qxd n GLY 51 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1qxd n SER 52 N 0.02 0.73 0.22 1.61 2.88 -0.60 -4.78 113.62 113.70 1qxd n SER 52 Ca 0.13 0.69 0.07 0.00 -1.33 0.00 0.00 58.87 58.42 1qxd n SER 52 Cb 0.23 -0.73 0.52 0.00 -0.75 0.00 0.00 64.21 63.47 1qxd n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1qxd h ALA 53 N 6.38 1.42 0.20 -1.46 0.00 -1.90 -0.74 119.26 123.16 1qxd h ALA 53 Ca -0.17 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.52 1qxd h ALA 53 Cb 1.15 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.91 1qxd h ALA 53 CO 0.87 0.29 -0.10 0.37 0.00 0.00 0.00 179.25 180.68 1qxd h GLN 54 N 0.00 -0.26 -0.85 0.00 4.15 -1.86 -0.89 115.11 115.40 1qxd h GLN 54 Ca -0.00 0.02 0.03 0.00 0.77 0.00 0.00 58.65 59.47 1qxd h GLN 54 Cb 0.47 0.06 -0.05 0.00 0.21 0.00 0.00 27.48 28.17 1qxd h GLN 54 CO 0.03 0.07 0.56 0.28 -1.93 0.00 0.00 178.83 177.83 1qxd h VAL 55 N -0.62 1.16 -0.64 2.39 2.07 -1.68 -0.33 116.25 118.59 1qxd h VAL 55 Ca -0.03 -0.37 -0.02 0.00 0.82 0.00 0.00 66.70 67.10 1qxd h VAL 55 Cb 0.45 -0.01 -0.03 0.00 -1.52 0.00 0.00 31.29 30.18 1qxd h VAL 55 CO 0.05 0.20 0.32 0.11 0.02 0.00 0.00 177.57 178.26 1qxd h LYS 56 N 1.07 0.91 -0.21 1.57 1.57 -1.03 -0.40 116.57 120.05 1qxd h LYS 56 Ca 0.33 -0.13 -0.15 0.00 -1.87 0.00 0.00 60.65 58.84 1qxd h LYS 56 Cb -0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 32.13 1qxd h LYS 56 CO -0.09 0.72 -0.48 0.78 -0.57 0.00 0.00 179.45 179.81 1qxd h GLY 57 N 0.88 0.62 2.00 3.86 0.00 -0.37 -2.23 103.07 107.84 1qxd h GLY 57 Ca 0.22 -0.67 -0.09 0.00 0.00 0.00 0.00 47.33 46.79 1qxd h GLY 57 CO -0.03 0.60 -0.44 0.84 0.00 0.00 0.00 176.54 177.51 1qxd h HIS 58 N 0.45 0.00 -0.38 5.60 -0.00 -0.92 -2.64 115.15 117.26 1qxd h HIS 58 Ca 0.02 0.00 -0.06 0.00 -0.00 0.00 0.00 60.37 60.33 1qxd h HIS 58 Cb 1.00 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 28.40 1qxd h HIS 58 CO 0.04 0.44 -0.01 0.78 -0.00 0.00 0.00 177.93 179.18 1qxd h GLY 59 N 1.49 0.73 1.10 5.26 0.00 -0.68 -0.09 103.07 110.89 1qxd h GLY 59 Ca -0.00 -0.55 0.02 0.00 0.00 0.00 0.00 47.33 46.79 1qxd h GLY 59 CO 0.06 0.51 0.58 0.50 0.00 0.00 0.00 176.54 178.18 1qxd h LYS 60 N 0.50 1.12 -0.68 4.80 1.79 -1.10 -1.08 116.57 121.92 1qxd h LYS 60 Ca 0.11 -0.07 -0.03 0.00 -2.18 0.00 0.00 60.65 58.48 1qxd h LYS 60 Cb 0.49 -0.25 -0.03 0.00 -1.58 0.00 0.00 32.23 30.85 1qxd h LYS 60 CO 0.02 0.74 0.33 0.87 -1.08 0.00 0.00 179.45 180.33 1qxd h LYS 61 N 1.15 0.98 -0.50 3.15 1.57 -1.11 0.96 116.57 122.77 1qxd h LYS 61 Ca 0.33 -0.14 -0.11 0.00 -1.87 0.00 0.00 60.65 58.86 1qxd h LYS 61 Cb -0.08 -0.18 -0.02 0.00 0.08 0.00 0.00 32.23 32.03 1qxd h LYS 61 CO -0.08 0.77 -0.11 0.28 -0.57 0.00 0.00 179.45 179.74 1qxd h VAL 62 N 0.94 1.27 -0.49 0.50 2.07 -0.34 -2.74 116.25 117.46 1qxd h VAL 62 Ca 0.23 -1.25 -0.11 0.00 0.82 0.00 0.00 66.70 66.40 1qxd h VAL 62 Cb 0.12 1.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.92 1qxd h VAL 62 CO -0.03 0.43 -0.11 0.00 0.02 0.00 0.00 177.57 177.88 1qxd h ALA 63 N 0.90 0.87 0.00 1.67 0.00 -0.83 -1.78 119.26 120.09 1qxd h ALA 63 Ca 0.13 -0.34 -0.06 0.00 0.00 0.00 0.00 54.91 54.63 1qxd h ALA 63 Cb 0.67 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 1qxd h ALA 63 CO 0.05 0.64 -0.30 -0.44 0.00 0.00 0.00 179.25 179.20 1qxd h ASP 64 N 0.82 0.00 -0.20 0.00 3.32 -0.76 0.52 116.42 120.11 1qxd h ASP 64 Ca 0.13 0.00 -0.15 0.00 0.02 0.00 0.00 57.03 57.03 1qxd h ASP 64 Cb 0.64 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.20 1qxd h ASP 64 CO 0.04 0.30 -0.47 0.00 -1.72 0.00 0.00 179.24 177.40 1qxd h ALA 65 N 1.70 0.33 -0.10 3.45 0.00 -1.17 -0.04 119.26 123.42 1qxd h ALA 65 Ca -0.00 -0.48 -0.02 0.00 0.00 0.00 0.00 54.91 54.41 1qxd h ALA 65 Cb 0.71 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.45 1qxd h ALA 65 CO 0.04 0.48 -0.01 -0.07 0.00 0.00 0.00 179.25 179.69 1qxd h LEU 66 N 0.37 0.19 -1.23 0.00 3.38 -0.48 0.24 115.31 117.77 1qxd h LEU 66 Ca -0.00 -0.34 0.13 0.00 0.09 0.00 0.00 57.88 57.76 1qxd h LEU 66 Cb 1.07 -0.05 -0.07 0.00 0.09 0.00 0.00 40.66 41.70 1qxd h LEU 66 CO 0.10 0.48 0.58 0.74 0.09 0.00 0.00 178.44 180.43 1qxd h THR 67 N -0.11 0.87 -0.36 0.22 2.02 0.01 0.65 112.91 116.22 1qxd h THR 67 Ca 0.03 -0.26 -0.07 0.00 0.77 0.00 0.00 66.41 66.87 1qxd h THR 67 Cb 0.39 0.03 -0.01 0.00 -1.74 0.00 0.00 68.15 66.82 1qxd h THR 67 CO 0.01 0.14 -0.05 -1.13 0.37 0.00 0.00 175.52 174.86 1qxd h ASN 68 N 0.77 0.66 -0.69 4.18 -0.00 -0.40 -1.20 115.58 118.91 1qxd h ASN 68 Ca 0.45 -0.34 -0.07 0.00 -0.00 0.00 0.00 56.30 56.34 1qxd h ASN 68 Cb 0.62 -0.18 -0.03 0.00 -0.00 0.00 0.00 38.32 38.73 1qxd h ASN 68 CO -0.21 0.85 0.17 0.00 -0.00 0.00 0.00 177.43 178.24 1qxd h ALA 69 N 0.84 0.91 -0.65 1.57 0.00 0.19 -1.50 119.26 120.61 1qxd h ALA 69 Ca 0.10 -0.24 -0.05 0.00 0.00 0.00 0.00 54.91 54.71 1qxd h ALA 69 Cb 0.53 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 18.03 1qxd h ALA 69 CO 0.03 0.63 0.20 0.28 0.00 0.00 0.00 179.25 180.39 1qxd h VAL 70 N 1.03 1.24 0.00 0.00 2.07 0.35 0.13 116.25 121.08 1qxd h VAL 70 Ca 0.22 -0.84 0.00 0.00 0.82 0.00 0.00 66.70 66.90 1qxd h VAL 70 Cb 0.37 0.52 0.00 0.00 -1.52 0.00 0.00 31.29 30.66 1qxd h VAL 70 CO 0.00 0.32 0.00 0.00 0.02 0.00 0.00 177.57 177.92 1qxd h ALA 71 N 1.25 1.00 -0.56 1.67 0.00 -0.61 -3.11 119.26 118.90 1qxd h ALA 71 Ca 0.21 0.00 -0.38 0.00 0.00 0.00 0.00 54.91 54.74 1qxd h ALA 71 Cb 0.28 0.00 -0.40 0.00 0.00 0.00 0.00 17.79 17.66 1qxd h ALA 71 CO -0.01 0.00 -0.95 0.72 0.00 0.00 0.00 179.25 179.01 1qxd n HIS 72 N -3.00 1.91 -0.34 0.00 -0.00 -0.62 -4.89 115.22 108.27 1qxd n HIS 72 Ca 0.01 -2.11 0.19 0.00 -0.00 0.00 0.00 57.72 55.81 1qxd n HIS 72 Cb 0.32 -0.28 0.41 0.00 -0.00 0.00 0.00 29.99 30.44 1qxd n HIS 72 CO 0.00 0.00 0.00 -0.24 -0.00 0.00 0.00 176.34 176.10 1qxd h VAL 73 N 3.84 0.49 0.00 1.59 3.04 -0.92 0.67 116.25 124.95 1qxd h VAL 73 Ca 0.11 -0.18 -0.01 0.00 -1.01 0.00 0.00 66.70 65.61 1qxd h VAL 73 Cb 1.41 -0.07 -0.00 0.00 -2.01 0.00 0.00 31.29 30.62 1qxd h VAL 73 CO 0.46 0.09 -0.06 0.44 -1.01 0.00 0.00 177.57 177.49 1qxd h ASP 74 N 0.52 0.00 -1.09 3.17 3.32 -1.90 -3.32 116.42 117.13 1qxd h ASP 74 Ca 0.66 0.00 -0.48 0.00 0.02 0.00 0.00 57.03 57.23 1qxd h ASP 74 Cb 1.34 0.00 -0.41 0.00 0.22 0.00 0.00 39.33 40.48 1qxd h ASP 74 CO -0.48 0.06 -0.92 -0.67 -1.72 0.00 0.00 179.24 175.51 1qxd n ASP 75 N -3.14 3.52 -0.10 6.45 2.03 0.23 -4.90 116.55 120.63 1qxd n ASP 75 Ca 0.02 -3.25 -0.11 0.00 0.52 0.00 0.00 54.79 51.97 1qxd n ASP 75 Cb 0.42 -0.46 -0.03 0.00 -0.72 0.00 0.00 41.12 40.33 1qxd n ASP 75 CO 0.00 0.00 0.00 0.24 -1.92 0.00 0.00 177.20 175.52 1qxd h MET 76 N 2.61 0.54 -0.83 -0.67 2.86 -1.42 0.84 114.93 118.86 1qxd h MET 76 Ca 0.16 -0.17 0.15 0.00 -2.06 0.00 0.00 59.70 57.78 1qxd h MET 76 Cb 1.16 -0.05 -0.09 0.00 0.06 0.00 0.00 31.60 32.68 1qxd h MET 76 CO 0.66 0.67 0.41 -1.35 1.06 0.00 0.00 176.91 178.36 1qxd h PRO 77 N 0.34 0.57 0.01 -0.22 0.11 -1.90 0.46 132.00 131.37 1qxd h PRO 77 Ca 0.09 -0.03 -0.15 0.00 0.11 0.00 0.00 66.00 66.02 1qxd h PRO 77 Cb 0.42 -0.13 0.01 0.00 0.11 0.00 0.00 31.00 31.41 1qxd h PRO 77 CO 0.01 0.38 -0.57 -0.97 -0.21 0.00 0.00 178.00 176.64 1qxd h ASN 78 N 0.59 0.49 -0.90 -2.05 -1.24 -1.96 -2.71 115.58 107.79 1qxd h ASN 78 Ca 0.45 -0.77 0.14 0.00 0.71 0.00 0.00 56.30 56.83 1qxd h ASN 78 Cb 0.65 -0.15 -0.09 0.00 0.73 0.00 0.00 38.32 39.46 1qxd h ASN 78 CO -0.37 1.20 0.52 0.00 -1.29 0.00 0.00 177.43 177.49 1qxd h ALA 79 N 0.30 1.38 -0.33 1.57 0.00 0.34 -2.81 119.26 119.70 1qxd h ALA 79 Ca -0.07 0.06 -0.08 0.00 0.00 0.00 0.00 54.91 54.82 1qxd h ALA 79 Cb 1.29 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.94 1qxd h ALA 79 CO 0.11 0.03 0.01 1.28 0.00 0.00 0.00 179.25 180.68 1qxd n LEU 80 N -4.77 4.16 -0.24 0.00 4.77 0.15 -4.73 117.00 116.34 1qxd n LEU 80 Ca 0.18 -3.27 0.05 0.00 -0.03 0.00 0.00 56.01 52.93 1qxd n LEU 80 Cb 0.41 -0.59 0.17 0.00 -2.33 0.00 0.00 43.42 41.07 1qxd n LEU 80 CO 0.24 0.86 0.94 0.77 -1.33 0.00 0.00 177.39 178.87 1qxd h SER 81 N 1.58 0.05 0.81 -1.43 4.64 -1.20 0.06 113.55 118.07 1qxd h SER 81 Ca 0.10 0.13 -0.04 0.00 -0.47 0.00 0.00 61.79 61.52 1qxd h SER 81 Cb 1.60 0.17 -0.00 0.00 -0.31 0.00 0.00 62.40 63.86 1qxd h SER 81 CO 0.33 -0.01 -0.47 0.00 -0.87 0.00 0.00 176.83 175.81 1qxd h ALA 82 N 1.58 -1.23 -0.71 5.18 0.00 -1.85 0.62 119.26 122.85 1qxd h ALA 82 Ca 0.40 -0.25 0.16 0.00 0.00 0.00 0.00 54.91 55.22 1qxd h ALA 82 Cb 0.65 0.56 -0.04 0.00 0.00 0.00 0.00 17.79 18.96 1qxd h ALA 82 CO -0.47 -1.20 0.48 -0.07 0.00 0.00 0.00 179.25 177.99 1qxd h LEU 83 N -1.19 0.24 -0.26 0.00 3.38 -1.81 0.23 115.31 115.88 1qxd h LEU 83 Ca -0.11 0.01 -0.20 0.00 0.09 0.00 0.00 57.88 57.68 1qxd h LEU 83 Cb 0.95 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.67 1qxd h LEU 83 CO 0.13 0.12 -0.65 0.28 0.09 0.00 0.00 178.44 178.41 1qxd h SER 84 N 0.25 0.93 -0.40 -0.43 0.02 -0.69 -0.22 113.55 113.01 1qxd h SER 84 Ca 0.34 -0.54 -0.01 0.00 -0.84 0.00 0.00 61.79 60.74 1qxd h SER 84 Cb 1.00 -0.27 -0.02 0.00 0.14 0.00 0.00 62.40 63.25 1qxd h SER 84 CO -0.08 1.34 0.22 -0.78 -1.14 0.00 0.00 176.83 176.40 1qxd h ASP 85 N 0.59 0.49 0.42 3.07 1.82 0.17 0.10 116.42 123.09 1qxd h ASP 85 Ca -0.01 -0.08 -0.01 0.00 -0.39 0.00 0.00 57.03 56.54 1qxd h ASP 85 Cb 1.26 -0.12 -0.01 0.00 0.68 0.00 0.00 39.33 41.13 1qxd h ASP 85 CO 0.14 0.43 -0.33 0.25 -1.61 0.00 0.00 179.24 178.11 1qxd h LEU 86 N 0.51 -0.87 0.03 2.28 6.46 -0.76 -0.21 115.31 122.75 1qxd h LEU 86 Ca 0.14 0.07 -0.15 0.00 -0.12 0.00 0.00 57.88 57.81 1qxd h LEU 86 Cb 0.04 0.28 0.01 0.00 -0.73 0.00 0.00 40.66 40.26 1qxd h LEU 86 CO -0.02 -0.49 -0.62 0.45 -0.62 0.00 0.00 178.44 177.13 1qxd h HIS 87 N -0.75 0.57 0.19 1.25 3.86 -0.97 0.25 115.15 119.55 1qxd h HIS 87 Ca -0.04 -0.33 -0.01 0.00 -1.16 0.00 0.00 60.37 58.83 1qxd h HIS 87 Cb 0.65 -0.06 0.00 0.00 1.06 0.00 0.00 27.41 29.06 1qxd h HIS 87 CO -0.15 1.17 -0.09 0.00 0.86 0.00 0.00 177.93 179.72 1qxd h ALA 88 N 0.27 -0.28 0.19 2.45 0.00 -0.40 -0.96 119.26 120.53 1qxd h ALA 88 Ca -0.09 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 1qxd h ALA 88 Cb 1.36 0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.25 1qxd h ALA 88 CO 0.12 -0.26 -0.09 1.25 0.00 0.00 0.00 179.25 180.27 1qxd h HIS 89 N -0.92 -0.24 0.20 0.00 -0.00 -1.50 -3.05 115.15 109.63 1qxd h HIS 89 Ca -0.03 -0.01 -0.01 0.00 -0.00 0.00 0.00 60.37 60.33 1qxd h HIS 89 Cb 0.19 0.08 0.00 0.00 -0.00 0.00 0.00 27.41 27.68 1qxd h HIS 89 CO 0.01 0.17 -0.10 0.87 -0.00 0.00 0.00 177.93 178.88 1qxd h LYS 90 N -0.87 -0.26 0.00 5.26 1.57 -0.88 -3.36 116.57 118.02 1qxd h LYS 90 Ca -0.03 0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1qxd h LYS 90 Cb 0.51 0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.88 1qxd h LYS 90 CO 0.04 0.02 -0.35 -0.07 -0.57 0.00 0.00 179.45 178.52 1qxd h LEU 91 N -1.00 0.00 -2.23 2.94 3.38 -0.62 -3.48 115.31 114.29 1qxd h LEU 91 Ca -0.03 -0.04 -0.48 0.00 0.09 0.00 0.00 57.88 57.42 1qxd h LEU 91 Cb 0.40 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.13 1qxd h LEU 91 CO 0.05 0.02 -0.90 0.54 0.09 0.00 0.00 178.44 178.23 1qxd n ARG 92 N -2.68 -2.87 -2.16 1.13 1.74 -0.45 -4.86 116.66 106.51 1qxd n ARG 92 Ca 0.03 0.42 -0.42 0.00 -0.77 0.00 0.00 57.85 57.11 1qxd n ARG 92 Cb 0.50 -4.42 -0.03 0.00 -1.02 0.00 0.00 32.46 27.49 1qxd n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1qxd s VAL 93 N -3.83 3.35 0.08 1.55 1.01 -0.71 -4.91 120.40 116.94 1qxd s VAL 93 Ca 0.11 0.93 -0.32 0.00 0.00 0.00 0.00 61.98 62.70 1qxd s VAL 93 Cb -0.04 -3.60 -0.11 0.00 0.00 0.00 0.00 36.38 32.63 1qxd s VAL 93 CO 0.88 0.05 1.81 -0.67 0.00 0.00 0.00 175.10 177.18 1qxd n ASP 94 N 4.30 3.75 0.21 3.32 -0.08 -1.26 -4.80 116.55 121.99 1qxd n ASP 94 Ca 0.12 0.99 0.13 0.00 -1.51 0.00 0.00 54.79 54.52 1qxd n ASP 94 Cb 0.42 -1.48 0.69 0.00 2.34 0.00 0.00 41.12 43.09 1qxd n ASP 94 CO 0.00 0.00 0.00 1.55 0.12 0.00 0.00 177.20 178.87 1qxd h PRO 95 N 8.40 0.00 0.00 -0.67 0.13 -1.96 0.18 132.00 138.07 1qxd h PRO 95 Ca -0.47 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.64 1qxd h PRO 95 Cb 1.24 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.37 1qxd h PRO 95 CO 0.94 0.00 -0.09 -0.24 -0.23 0.00 0.00 178.00 178.37 1qxd h VAL 96 N 0.00 0.61 0.00 1.56 3.04 -2.02 -2.18 116.25 117.26 1qxd h VAL 96 Ca 0.00 -0.40 -0.06 0.00 -1.01 0.00 0.00 66.70 65.23 1qxd h VAL 96 Cb 0.15 1.26 -0.01 0.00 -2.01 0.00 0.00 31.29 30.68 1qxd h VAL 96 CO 0.00 0.09 -0.29 0.78 -1.01 0.00 0.00 177.57 177.15 1qxd h ASN 97 N 0.00 0.00 0.29 3.17 -0.26 -1.00 -2.95 115.58 114.83 1qxd h ASN 97 Ca -0.00 0.00 -0.16 0.00 -0.56 0.00 0.00 56.30 55.58 1qxd h ASN 97 Cb 0.25 0.00 -0.01 0.00 -1.06 0.00 0.00 38.32 37.50 1qxd h ASN 97 CO 0.01 0.29 -0.62 -0.26 -1.06 0.00 0.00 177.43 175.79 1qxd h PHE 98 N 0.00 0.42 0.00 1.19 -1.00 -1.54 -1.89 116.94 114.12 1qxd h PHE 98 Ca -0.00 -0.16 -0.06 0.00 2.81 0.00 0.00 57.97 60.56 1qxd h PHE 98 Cb 0.83 -0.07 -0.01 0.00 3.61 0.00 0.00 35.95 40.30 1qxd h PHE 98 CO 0.00 0.86 -0.27 0.87 -1.61 0.00 0.00 178.31 178.16 1qxd h LYS 99 N 0.24 0.00 -0.12 1.51 1.57 -1.59 0.34 116.57 118.53 1qxd h LYS 99 Ca -0.01 0.00 -0.20 0.00 -1.87 0.00 0.00 60.65 58.58 1qxd h LYS 99 Cb 1.15 0.00 0.01 0.00 0.08 0.00 0.00 32.23 33.47 1qxd h LYS 99 CO 0.10 0.27 -0.69 -0.07 -0.57 0.00 0.00 179.45 178.49 1qxd h LEU 100 N 0.00 0.81 -0.43 2.94 3.38 -1.43 0.21 115.31 120.79 1qxd h LEU 100 Ca -0.00 -0.65 -0.18 0.00 0.09 0.00 0.00 57.88 57.14 1qxd h LEU 100 Cb 0.50 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.00 1qxd h LEU 100 CO 0.03 1.33 -0.77 0.25 0.09 0.00 0.00 178.44 179.38 1qxd h LEU 101 N 0.35 0.25 -0.11 1.67 5.85 -1.19 -1.27 115.31 120.87 1qxd h LEU 101 Ca -0.05 -0.18 -0.00 0.00 0.84 0.00 0.00 57.88 58.48 1qxd h LEU 101 Cb 1.33 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 42.28 1qxd h LEU 101 CO 0.14 0.92 0.05 0.28 -0.34 0.00 0.00 178.44 179.50 1qxd h SER 102 N 0.13 0.15 -0.80 1.25 0.02 -0.85 0.26 113.55 113.71 1qxd h SER 102 Ca -0.03 -0.12 -0.04 0.00 -0.84 0.00 0.00 61.79 60.76 1qxd h SER 102 Cb 1.34 -0.04 -0.04 0.00 0.14 0.00 0.00 62.40 63.81 1qxd h SER 102 CO 0.12 0.23 0.34 -0.74 -1.14 0.00 0.00 176.83 175.63 1qxd h HIS 103 N 0.05 1.19 0.00 3.45 -0.00 -0.51 -0.47 115.15 118.87 1qxd h HIS 103 Ca 0.04 -0.08 -0.07 0.00 -0.00 0.00 0.00 60.37 60.26 1qxd h HIS 103 Cb 0.12 -0.36 -0.01 0.00 -0.00 0.00 0.00 27.41 27.16 1qxd h HIS 103 CO -0.03 0.89 -0.33 0.00 -0.00 0.00 0.00 177.93 178.47 1qxd h LEU 105 N 0.00 0.36 -0.16 0.00 5.85 -0.08 -1.52 115.31 119.75 1qxd h LEU 105 Ca -0.00 -0.33 -0.06 0.00 0.84 0.00 0.00 57.88 58.32 1qxd h LEU 105 Cb 0.67 -0.11 -0.00 0.00 0.37 0.00 0.00 40.66 41.59 1qxd h LEU 105 CO 0.04 1.19 -0.15 -0.07 -0.34 0.00 0.00 178.44 179.11 1qxd h LEU 106 N 0.12 0.41 -1.30 2.25 3.38 -0.53 -1.22 115.31 118.41 1qxd h LEU 106 Ca -0.08 -0.47 0.05 0.00 0.09 0.00 0.00 57.88 57.46 1qxd h LEU 106 Cb 1.72 -0.12 -0.05 0.00 0.09 0.00 0.00 40.66 42.31 1qxd h LEU 106 CO 0.17 0.80 0.50 0.58 0.09 0.00 0.00 178.44 180.58 1qxd h VAL 107 N 0.03 1.08 -0.20 1.22 2.07 -0.98 0.60 116.25 120.07 1qxd h VAL 107 Ca 0.03 -0.30 -0.02 0.00 0.82 0.00 0.00 66.70 67.22 1qxd h VAL 107 Cb 0.68 0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 30.56 1qxd h VAL 107 CO 0.04 0.16 0.04 0.74 0.02 0.00 0.00 177.57 178.57 1qxd h THR 108 N 0.88 1.22 -0.37 2.57 2.02 -1.05 -1.43 112.91 116.74 1qxd h THR 108 Ca 0.32 -0.71 -0.09 0.00 0.77 0.00 0.00 66.41 66.70 1qxd h THR 108 Cb 0.14 1.31 -0.02 0.00 -1.74 0.00 0.00 68.15 67.85 1qxd h THR 108 CO -0.10 0.22 -0.12 -0.07 0.37 0.00 0.00 175.52 175.81 1qxd h LEU 109 N 0.12 0.64 -0.96 2.58 4.07 -0.21 -1.80 115.31 119.77 1qxd h LEU 109 Ca 0.06 -0.19 -0.06 0.00 0.08 0.00 0.00 57.88 57.78 1qxd h LEU 109 Cb 0.30 -0.17 -0.02 0.00 1.08 0.00 0.00 40.66 41.84 1qxd h LEU 109 CO 0.00 0.80 0.11 0.00 -1.08 0.00 0.00 178.44 178.27 1qxd h ALA 110 N 1.27 1.15 0.00 1.53 0.00 0.41 0.65 119.26 124.26 1qxd h ALA 110 Ca 0.10 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 54.74 1qxd h ALA 110 Cb 0.56 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1qxd h ALA 110 CO 0.04 0.57 -0.26 0.00 0.00 0.00 0.00 179.25 179.59 1qxd h ALA 111 N 1.29 0.89 0.00 0.00 0.00 -0.80 -3.30 119.26 117.34 1qxd h ALA 111 Ca 0.18 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1qxd h ALA 111 Cb 0.34 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.09 1qxd h ALA 111 CO 0.00 0.33 -1.34 0.72 0.00 0.00 0.00 179.25 178.96 1qxd n HIS 112 N -3.25 0.00 -2.98 0.00 -0.00 -0.72 -4.64 115.22 103.63 1qxd n HIS 112 Ca 0.02 0.00 -0.27 0.00 -0.00 0.00 0.00 57.72 57.47 1qxd n HIS 112 Cb 0.55 -0.20 -0.04 0.00 -0.00 0.00 0.00 29.99 30.30 1qxd n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1qxd n LEU 113 N -1.77 4.27 0.05 2.41 4.77 0.19 -4.85 117.00 122.07 1qxd n LEU 113 Ca 0.00 -5.64 0.05 0.00 -0.03 0.00 0.00 56.01 50.39 1qxd n LEU 113 Cb 0.39 -0.50 0.24 0.00 -2.33 0.00 0.00 43.42 41.23 1qxd n LEU 113 CO 0.40 2.34 0.66 -0.81 -1.33 0.00 0.00 177.39 178.65 1qxd n PRO 114 N -0.16 0.05 -0.00 3.23 -0.04 -1.26 -1.14 135.00 135.68 1qxd n PRO 114 Ca 0.31 0.45 0.06 0.00 -0.04 0.00 0.00 63.50 64.28 1qxd n PRO 114 Cb 0.40 -1.63 -0.07 0.00 -0.04 0.00 0.00 33.50 32.16 1qxd n PRO 114 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1qxd n ALA 115 N -1.58 3.21 0.00 0.55 0.00 -1.26 -4.71 120.51 116.72 1qxd n ALA 115 Ca 0.01 -0.32 0.00 0.00 0.00 0.00 0.00 53.44 53.13 1qxd n ALA 115 Cb 0.07 -0.42 0.00 0.00 0.00 0.00 0.00 19.45 19.10 1qxd n ALA 115 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1qxd n GLU 116 N -1.46 3.81 -2.47 0.00 -0.58 -0.89 -4.88 120.64 114.16 1qxd n GLU 116 Ca 0.01 0.00 -0.39 0.00 -0.42 0.00 0.00 57.16 56.36 1qxd n GLU 116 Cb 0.22 -0.56 -0.02 0.00 -0.57 0.00 0.00 31.44 30.51 1qxd n GLU 116 CO 0.00 0.00 0.00 0.12 -0.48 0.00 0.00 177.13 176.77 1qxd s PHE 117 N -1.02 2.53 0.47 -0.32 5.36 -0.29 -4.83 117.98 119.89 1qxd s PHE 117 Ca 0.00 -0.97 -0.02 0.00 -0.96 0.00 0.00 56.93 54.99 1qxd s PHE 117 Cb 0.00 -4.59 -0.01 0.00 -0.34 0.00 0.00 43.02 38.08 1qxd s PHE 117 CO 0.00 -1.76 0.72 0.95 -1.46 0.00 0.00 175.22 173.67 1qxd s THR 118 N 5.77 4.17 0.29 0.12 -4.23 -1.26 -4.87 115.64 115.63 1qxd s THR 118 Ca 0.55 -0.31 0.03 0.00 -1.18 0.00 0.00 61.69 60.78 1qxd s THR 118 Cb 0.02 -3.57 0.28 0.00 1.34 0.00 0.00 72.50 70.57 1qxd s THR 118 CO 0.03 -0.45 1.78 -0.65 -0.54 0.00 0.00 174.62 174.79 1qxd h PRO 119 N 0.30 0.73 -0.33 3.99 0.11 -1.99 0.37 132.00 135.19 1qxd h PRO 119 Ca -0.46 -0.04 -0.03 0.00 0.11 0.00 0.00 66.00 65.57 1qxd h PRO 119 Cb 1.24 -0.16 -0.01 0.00 0.11 0.00 0.00 31.00 32.18 1qxd h PRO 119 CO 0.59 0.48 0.09 0.00 -0.21 0.00 0.00 178.00 178.95 1qxd h ALA 120 N 1.60 0.43 -0.37 -0.75 0.00 -1.97 -1.00 119.26 117.20 1qxd h ALA 120 Ca 0.53 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.27 1qxd h ALA 120 Cb 0.75 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 1qxd h ALA 120 CO -0.36 0.08 0.24 0.28 0.00 0.00 0.00 179.25 179.49 1qxd h VAL 121 N 0.37 1.10 -0.22 0.00 2.07 -1.66 -0.52 116.25 117.40 1qxd h VAL 121 Ca 0.10 -0.21 0.04 0.00 0.82 0.00 0.00 66.70 67.45 1qxd h VAL 121 Cb 0.28 0.58 -0.04 0.00 -1.52 0.00 0.00 31.29 30.59 1qxd h VAL 121 CO -0.00 0.10 -0.02 -0.74 0.02 0.00 0.00 177.57 176.94 1qxd h HIS 122 N 0.50 -0.04 -0.22 1.57 6.17 -0.80 0.57 115.15 122.90 1qxd h HIS 122 Ca 0.14 0.02 -0.00 0.00 0.71 0.00 0.00 60.37 61.23 1qxd h HIS 122 Cb -0.04 0.05 -0.01 0.00 2.52 0.00 0.00 27.41 29.93 1qxd h HIS 122 CO -0.05 -0.05 0.14 0.00 0.71 0.00 0.00 177.93 178.68 1qxd h ALA 123 N 1.20 0.28 -0.30 5.26 0.00 -0.87 0.49 119.26 125.32 1qxd h ALA 123 Ca 0.10 -0.04 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 1qxd h ALA 123 Cb 0.14 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1qxd h ALA 123 CO -0.19 -0.21 -0.22 0.77 0.00 0.00 0.00 179.25 179.40 1qxd h SER 124 N 0.28 0.57 0.69 0.00 0.02 -0.85 -1.32 113.55 112.93 1qxd h SER 124 Ca 0.08 -0.19 -0.12 0.00 -0.84 0.00 0.00 61.79 60.73 1qxd h SER 124 Cb 0.02 -0.15 -0.02 0.00 0.14 0.00 0.00 62.40 62.38 1qxd h SER 124 CO -0.02 0.79 -0.55 -0.07 -1.14 0.00 0.00 176.83 175.84 1qxd h LEU 125 N 0.50 0.00 -0.06 5.07 4.07 -0.64 -1.16 115.31 123.09 1qxd h LEU 125 Ca 0.08 0.00 -0.11 0.00 0.08 0.00 0.00 57.88 57.92 1qxd h LEU 125 Cb 0.66 0.00 0.01 0.00 1.08 0.00 0.00 40.66 42.40 1qxd h LEU 125 CO 0.05 0.55 -0.39 -0.78 -1.08 0.00 0.00 178.44 176.79 1qxd h ASP 126 N 0.00 0.46 -0.83 -0.43 3.58 -0.41 -0.94 116.42 117.85 1qxd h ASP 126 Ca -0.01 -0.67 -0.04 0.00 0.42 0.00 0.00 57.03 56.74 1qxd h ASP 126 Cb 1.05 -0.14 -0.04 0.00 1.72 0.00 0.00 39.33 41.92 1qxd h ASP 126 CO 0.07 1.05 0.37 0.50 -2.88 0.00 0.00 179.24 178.36 1qxd h LYS 127 N -0.11 1.21 -0.22 0.28 1.63 -1.19 -0.38 116.57 117.79 1qxd h LYS 127 Ca -0.03 -0.19 -0.02 0.00 -0.85 0.00 0.00 60.65 59.56 1qxd h LYS 127 Cb 1.06 -0.21 -0.01 0.00 -0.60 0.00 0.00 32.23 32.47 1qxd h LYS 127 CO 0.08 0.95 0.08 0.35 -3.45 0.00 0.00 179.45 177.46 1qxd h PHE 128 N 1.19 0.35 -0.26 1.91 3.57 -1.20 -1.12 116.94 121.38 1qxd h PHE 128 Ca 0.28 -0.03 -0.05 0.00 3.53 0.00 0.00 57.97 61.71 1qxd h PHE 128 Cb 0.15 -0.10 -0.01 0.00 2.79 0.00 0.00 35.95 38.78 1qxd h PHE 128 CO 0.02 0.40 -0.04 -0.07 -2.23 0.00 0.00 178.31 176.39 1qxd h LEU 129 N 0.20 0.38 -0.85 0.59 3.38 -0.86 -1.73 115.31 116.42 1qxd h LEU 129 Ca 0.07 -0.07 -0.10 0.00 0.09 0.00 0.00 57.88 57.88 1qxd h LEU 129 Cb 0.20 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 1qxd h LEU 129 CO -0.00 0.47 -0.22 0.00 0.09 0.00 0.00 178.44 178.77 1qxd h ALA 130 N 1.58 1.02 -0.00 1.53 0.00 -0.58 0.32 119.26 123.12 1qxd h ALA 130 Ca 0.08 -0.35 -0.00 0.00 0.00 0.00 0.00 54.91 54.65 1qxd h ALA 130 Cb 0.32 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.97 1qxd h ALA 130 CO 0.01 0.58 -0.00 0.77 0.00 0.00 0.00 179.25 180.62 1qxd h SER 131 N 0.53 0.00 -0.65 0.00 0.02 -0.67 -0.17 113.55 112.62 1qxd h SER 131 Ca 0.08 -0.37 0.11 0.00 -0.84 0.00 0.00 61.79 60.77 1qxd h SER 131 Cb 0.67 -0.00 -0.08 0.00 0.14 0.00 0.00 62.40 63.13 1qxd h SER 131 CO 0.05 0.37 0.24 0.58 -1.14 0.00 0.00 176.83 176.93 1qxd h VAL 132 N -0.36 0.73 -0.64 2.27 2.07 -1.19 0.10 116.25 119.23 1qxd h VAL 132 Ca 0.00 -0.14 -0.06 0.00 0.82 0.00 0.00 66.70 67.32 1qxd h VAL 132 Cb 0.37 0.29 -0.03 0.00 -1.52 0.00 0.00 31.29 30.40 1qxd h VAL 132 CO 0.00 0.07 0.17 0.28 0.02 0.00 0.00 177.57 178.11 1qxd h SER 133 N 0.41 0.93 -0.05 0.57 0.02 -0.70 -1.56 113.55 113.17 1qxd h SER 133 Ca 0.33 -0.18 -0.08 0.00 -0.84 0.00 0.00 61.79 61.03 1qxd h SER 133 Cb 0.45 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.73 1qxd h SER 133 CO -0.34 0.89 -0.18 0.74 -1.14 0.00 0.00 176.83 176.80 1qxd h THR 134 N 0.95 1.24 -0.05 -2.27 2.02 0.84 -2.00 112.91 113.64 1qxd h THR 134 Ca 0.21 -1.08 -0.03 0.00 0.77 0.00 0.00 66.41 66.28 1qxd h THR 134 Cb 0.32 1.25 0.00 0.00 -1.74 0.00 0.00 68.15 67.98 1qxd h THR 134 CO -0.00 0.34 -0.10 0.58 0.37 0.00 0.00 175.52 176.71 1qxd h VAL 135 N 0.38 1.43 0.00 3.16 2.07 -0.40 -2.93 116.25 119.96 1qxd h VAL 135 Ca 0.07 -1.42 0.00 0.00 0.82 0.00 0.00 66.70 66.17 1qxd h VAL 135 Cb 0.54 2.25 0.00 0.00 -1.52 0.00 0.00 31.29 32.56 1qxd h VAL 135 CO 0.04 0.39 0.00 0.18 0.02 0.00 0.00 177.57 178.19 1qxd n LEU 136 N -4.67 0.00 -0.44 2.57 4.77 -0.63 -2.19 117.00 116.41 1qxd n LEU 136 Ca -0.08 0.35 0.05 0.00 -0.03 0.00 0.00 56.01 56.30 1qxd n LEU 136 Cb 0.35 -0.35 0.12 0.00 -2.33 0.00 0.00 43.42 41.21 1qxd n LEU 136 CO 0.37 -0.14 0.60 0.35 -1.33 0.00 0.00 177.39 177.24 1qxd n THR 137 N -1.35 1.26 -4.68 -5.08 -2.24 -0.76 -2.35 114.28 99.08 1qxd n THR 137 Ca 0.07 -1.23 -0.33 0.00 -2.27 0.00 0.00 64.05 60.29 1qxd n THR 137 Cb 0.17 0.33 -0.13 0.00 -2.10 0.00 0.00 70.33 68.60 1qxd n THR 137 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1qxd s SER 138 N -1.29 4.33 -0.90 3.42 0.01 -0.93 -4.89 113.70 113.45 1qxd s SER 138 Ca 0.20 -0.20 -0.13 0.00 1.31 0.00 0.00 55.95 57.12 1qxd s SER 138 Cb 0.13 -1.45 0.22 0.00 0.21 0.00 0.00 66.02 65.14 1qxd s SER 138 CO 0.09 0.23 0.88 -0.54 0.41 0.00 0.00 173.24 174.32 1qxd s LYS 139 N -0.05 3.74 -0.07 12.44 1.02 -1.26 -4.81 119.74 130.75 1qxd s LYS 139 Ca -0.01 -2.56 0.15 0.00 0.02 0.00 0.00 55.97 53.57 1qxd s LYS 139 Cb -0.14 -4.51 0.49 0.00 -0.52 0.00 0.00 37.83 33.15 1qxd s LYS 139 CO 0.03 -1.33 1.41 2.48 -0.92 0.00 0.00 175.35 177.02 1qxd n TYR 140 N 3.97 0.88 1.30 3.18 4.11 -1.26 -5.12 117.16 124.21 1qxd n TYR 140 Ca 0.17 -0.62 0.13 0.00 -0.00 0.00 0.00 57.90 57.59 1qxd n TYR 140 Cb 0.46 -0.15 0.35 0.00 -0.00 0.00 0.00 39.34 40.00 1qxd n TYR 140 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.86 177.40