#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r1x n LEU 2 N 0.00 -3.13 -4.62 1.34 4.32 -1.26 -5.06 117.00 108.59 1r1x n LEU 2 Ca 0.00 0.21 -0.29 0.00 -0.02 0.00 0.00 56.01 55.91 1r1x n LEU 2 Cb 0.00 -1.45 0.21 0.00 -1.62 0.00 0.00 43.42 40.57 1r1x n LEU 2 CO 0.00 -0.55 0.62 -0.94 -1.22 0.00 0.00 177.39 175.30 1r1x s SER 3 N -0.66 1.63 0.18 -1.43 1.04 -1.26 -4.77 113.70 108.43 1r1x s SER 3 Ca 0.02 0.90 -0.12 0.00 0.48 0.00 0.00 55.95 57.23 1r1x s SER 3 Cb -0.00 -1.36 0.08 0.00 0.10 0.00 0.00 66.02 64.83 1r1x s SER 3 CO 0.15 -3.71 1.75 -0.65 0.98 0.00 0.00 173.24 171.76 1r1x h PRO 4 N -2.30 0.89 -0.73 4.02 0.11 -2.00 -2.25 132.00 129.75 1r1x h PRO 4 Ca -0.50 -0.14 0.09 0.00 0.11 0.00 0.00 66.00 65.55 1r1x h PRO 4 Cb 1.32 -0.15 -0.07 0.00 0.11 0.00 0.00 31.00 32.20 1r1x h PRO 4 CO 0.46 0.73 0.38 0.00 -0.21 0.00 0.00 178.00 179.36 1r1x h ALA 5 N 1.11 1.01 -0.28 -0.75 0.00 -1.99 -1.02 119.26 117.34 1r1x h ALA 5 Ca 0.21 0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.16 1r1x h ALA 5 Cb 0.15 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 1r1x h ALA 5 CO -0.02 -0.00 0.17 -0.44 0.00 0.00 0.00 179.25 178.96 1r1x h ASP 6 N 0.65 0.34 -0.77 0.00 3.32 -1.78 0.11 116.42 118.29 1r1x h ASP 6 Ca 0.35 -0.04 0.05 0.00 0.02 0.00 0.00 57.03 57.41 1r1x h ASP 6 Cb 0.34 -0.08 -0.06 0.00 0.22 0.00 0.00 39.33 39.75 1r1x h ASP 6 CO -0.25 0.28 0.47 0.11 -1.72 0.00 0.00 179.24 178.13 1r1x h LYS 7 N 0.36 0.85 -0.10 3.56 1.57 -0.83 0.33 116.57 122.30 1r1x h LYS 7 Ca 0.10 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.82 1r1x h LYS 7 Cb 0.00 -0.19 -0.00 0.00 0.08 0.00 0.00 32.23 32.12 1r1x h LYS 7 CO -0.02 0.56 0.02 1.15 -0.57 0.00 0.00 179.45 180.59 1r1x h THR 8 N 0.87 1.20 -0.91 -0.16 2.02 -0.88 -0.08 112.91 114.97 1r1x h THR 8 Ca 0.33 -0.61 -0.01 0.00 0.77 0.00 0.00 66.41 66.89 1r1x h THR 8 Cb 0.13 1.41 -0.04 0.00 -1.74 0.00 0.00 68.15 67.91 1r1x h THR 8 CO -0.16 0.18 0.52 0.78 0.37 0.00 0.00 175.52 177.20 1r1x h ASN 9 N -0.04 1.12 -0.10 4.18 2.35 -0.08 -0.35 115.58 122.66 1r1x h ASN 9 Ca 0.03 -0.09 -0.03 0.00 -0.55 0.00 0.00 56.30 55.66 1r1x h ASN 9 Cb 0.26 -0.28 -0.00 0.00 0.05 0.00 0.00 38.32 38.34 1r1x h ASN 9 CO 0.00 0.89 -0.05 0.58 -1.65 0.00 0.00 177.43 177.19 1r1x h VAL 10 N 1.27 1.32 -1.00 2.81 2.07 -0.27 -1.94 116.25 120.51 1r1x h VAL 10 Ca 0.32 -1.09 0.07 0.00 0.82 0.00 0.00 66.70 66.83 1r1x h VAL 10 Cb -0.00 1.83 -0.07 0.00 -1.52 0.00 0.00 31.29 31.53 1r1x h VAL 10 CO -0.05 0.31 0.64 0.11 0.02 0.00 0.00 177.57 178.60 1r1x h LYS 11 N -0.15 1.11 -0.60 1.57 1.57 -0.80 0.66 116.57 119.94 1r1x h LYS 11 Ca 0.02 -0.07 -0.05 0.00 -1.87 0.00 0.00 60.65 58.68 1r1x h LYS 11 Cb 0.51 -0.25 -0.02 0.00 0.08 0.00 0.00 32.23 32.55 1r1x h LYS 11 CO 0.02 0.74 0.16 0.00 -0.57 0.00 0.00 179.45 179.79 1r1x h ALA 12 N 1.47 0.78 -0.55 3.86 0.00 -0.99 -1.96 119.26 121.87 1r1x h ALA 12 Ca 0.44 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 55.11 1r1x h ALA 12 Cb 0.21 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 1r1x h ALA 12 CO -0.18 0.48 0.26 0.00 0.00 0.00 0.00 179.25 179.81 1r1x h ALA 13 N 1.04 0.71 -0.68 0.00 0.00 -0.36 -2.33 119.26 117.65 1r1x h ALA 13 Ca 0.19 -0.13 0.04 0.00 0.00 0.00 0.00 54.91 55.01 1r1x h ALA 13 Cb 0.33 -0.22 -0.05 0.00 0.00 0.00 0.00 17.79 17.85 1r1x h ALA 13 CO -0.00 0.28 0.41 2.35 0.00 0.00 0.00 179.25 182.29 1r1x h TRP 14 N 0.75 0.77 -0.05 0.00 7.01 -0.72 -2.00 115.95 121.70 1r1x h TRP 14 Ca 0.19 0.02 -0.00 0.00 2.11 0.00 0.00 58.89 61.21 1r1x h TRP 14 Cb 0.12 -0.25 -0.00 0.00 -2.10 0.00 0.00 29.16 26.93 1r1x h TRP 14 CO -0.00 0.43 0.03 0.78 -2.79 0.00 0.00 178.44 176.88 1r1x h GLY 15 N 0.80 0.07 0.70 2.65 0.00 -1.00 -2.05 103.07 104.25 1r1x h GLY 15 Ca 0.28 -0.03 0.04 0.00 0.00 0.00 0.00 47.33 47.62 1r1x h GLY 15 CO -0.12 0.03 0.12 0.50 0.00 0.00 0.00 176.54 177.07 1r1x h LYS 16 N 0.03 0.26 -0.83 4.80 1.79 -1.25 -1.51 116.57 119.86 1r1x h LYS 16 Ca 0.02 -0.02 0.11 0.00 -2.18 0.00 0.00 60.65 58.59 1r1x h LYS 16 Cb 0.04 -0.06 -0.06 0.00 -1.58 0.00 0.00 32.23 30.57 1r1x h LYS 16 CO -0.00 0.17 0.54 0.28 -1.08 0.00 0.00 179.45 179.36 1r1x h VAL 17 N 0.27 0.90 0.00 0.50 2.07 -1.21 -3.46 116.25 115.32 1r1x h VAL 17 Ca 0.16 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 67.43 1r1x h VAL 17 Cb 0.13 0.13 0.00 0.00 -1.52 0.00 0.00 31.29 30.03 1r1x h VAL 17 CO -0.16 0.13 0.00 0.61 0.02 0.00 0.00 177.57 178.17 1r1x n GLY 18 N -1.44 1.73 0.14 2.17 0.00 -0.57 -1.83 105.19 105.39 1r1x n GLY 18 Ca 0.15 -0.35 0.10 0.00 0.00 0.00 0.00 46.02 45.92 1r1x n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r1x n ALA 19 N 6.06 1.22 0.75 4.61 0.00 -1.26 -2.43 120.51 129.46 1r1x n ALA 19 Ca 0.00 0.15 0.07 0.00 0.00 0.00 0.00 53.44 53.67 1r1x n ALA 19 Cb 0.00 -1.31 0.39 0.00 0.00 0.00 0.00 19.45 18.53 1r1x n ALA 19 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1r1x n HIS 20 N -2.19 0.00 -0.23 0.00 -0.00 -0.76 -4.11 115.22 107.93 1r1x n HIS 20 Ca -0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 57.72 57.63 1r1x n HIS 20 Cb 0.09 -0.24 -0.07 0.00 -0.00 0.00 0.00 29.99 29.77 1r1x n HIS 20 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1r1x h ALA 21 N 2.75 -0.46 -0.30 -1.41 0.00 -1.61 0.28 119.26 118.50 1r1x h ALA 21 Ca 0.00 0.06 0.07 0.00 0.00 0.00 0.00 54.91 55.04 1r1x h ALA 21 Cb 0.12 1.19 -0.07 0.00 0.00 0.00 0.00 17.79 19.02 1r1x h ALA 21 CO 0.00 -0.73 -0.18 0.78 0.00 0.00 0.00 179.25 179.12 1r1x h GLY 22 N -0.09 0.03 0.40 0.00 0.00 -1.82 0.12 103.07 101.71 1r1x h GLY 22 Ca 0.09 0.23 0.10 0.00 0.00 0.00 0.00 47.33 47.75 1r1x h GLY 22 CO -0.59 -0.18 0.29 -2.09 0.00 0.00 0.00 176.54 173.97 1r1x h GLU 23 N -0.15 0.48 -0.04 4.80 4.81 -1.61 -0.37 114.58 122.50 1r1x h GLU 23 Ca 0.16 -0.03 -0.12 0.00 -0.13 0.00 0.00 59.36 59.24 1r1x h GLU 23 Cb 0.39 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.65 1r1x h GLU 23 CO -0.39 0.31 -0.51 1.88 -0.73 0.00 0.00 179.01 179.57 1r1x h TYR 24 N 0.49 0.13 -0.40 0.92 0.99 -0.23 -1.71 116.97 117.16 1r1x h TYR 24 Ca 0.33 -0.04 -0.12 0.00 2.00 0.00 0.00 58.73 60.91 1r1x h TYR 24 Cb 0.40 -0.03 -0.01 0.00 1.00 0.00 0.00 36.73 38.09 1r1x h TYR 24 CO -0.14 0.60 -0.22 0.78 -0.00 0.00 0.00 178.16 179.17 1r1x h GLY 25 N 1.47 0.87 1.65 3.88 0.00 0.56 -1.42 103.07 110.08 1r1x h GLY 25 Ca 0.00 -0.75 -0.11 0.00 0.00 0.00 0.00 47.33 46.47 1r1x h GLY 25 CO 0.07 0.68 -0.37 0.00 0.00 0.00 0.00 176.54 176.92 1r1x h ALA 26 N 1.04 1.03 -0.43 3.60 0.00 -0.93 -2.86 119.26 120.71 1r1x h ALA 26 Ca 0.10 -0.41 -0.15 0.00 0.00 0.00 0.00 54.91 54.45 1r1x h ALA 26 Cb 0.75 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.42 1r1x h ALA 26 CO 0.06 0.60 -0.31 1.49 0.00 0.00 0.00 179.25 181.09 1r1x h GLU 27 N 0.33 0.97 -0.77 0.00 4.81 -0.90 -2.06 114.58 116.96 1r1x h GLU 27 Ca 0.03 -0.47 -0.04 0.00 -0.13 0.00 0.00 59.36 58.75 1r1x h GLU 27 Cb 0.81 -0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.15 1r1x h GLU 27 CO 0.07 1.13 0.31 0.00 -0.73 0.00 0.00 179.01 179.79 1r1x h ALA 28 N 0.81 1.08 0.01 2.92 0.00 -1.22 0.27 119.26 123.13 1r1x h ALA 28 Ca 0.08 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.80 1r1x h ALA 28 Cb 0.90 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1r1x h ALA 28 CO 0.08 0.65 -0.00 -0.07 0.00 0.00 0.00 179.25 179.91 1r1x h LEU 29 N 1.13 -0.01 -0.41 0.00 3.38 -1.41 -1.11 115.31 116.87 1r1x h LEU 29 Ca 0.26 -0.27 0.06 0.00 0.09 0.00 0.00 57.88 58.02 1r1x h LEU 29 Cb 0.21 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 40.91 1r1x h LEU 29 CO -0.02 0.26 0.08 -0.08 0.09 0.00 0.00 178.44 178.77 1r1x h GLU 30 N -0.29 0.20 -0.93 1.13 4.81 -1.18 -0.49 114.58 117.83 1r1x h GLU 30 Ca -0.00 -0.01 0.09 0.00 -0.13 0.00 0.00 59.36 59.31 1r1x h GLU 30 Cb 0.28 -0.04 -0.07 0.00 0.63 0.00 0.00 28.75 29.55 1r1x h GLU 30 CO 0.00 0.13 0.60 0.00 -0.73 0.00 0.00 179.01 179.01 1r1x h ARG 31 N 0.20 0.92 -0.37 1.92 3.08 -0.76 -1.97 114.38 117.41 1r1x h ARG 31 Ca 0.20 -0.06 -0.14 0.00 0.07 0.00 0.00 59.98 60.05 1r1x h ARG 31 Cb 0.24 -0.21 -0.01 0.00 0.08 0.00 0.00 29.97 30.07 1r1x h ARG 31 CO -0.26 0.61 -0.30 1.98 -1.07 0.00 0.00 179.97 180.93 1r1x h MET 32 N 0.95 0.86 -0.36 0.04 4.05 0.12 0.57 114.93 121.16 1r1x h MET 32 Ca 0.43 -0.43 -0.08 0.00 -0.28 0.00 0.00 59.70 59.34 1r1x h MET 32 Cb 0.37 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.16 1r1x h MET 32 CO -0.19 1.07 -0.09 0.74 0.23 0.00 0.00 176.91 178.67 1r1x h PHE 33 N 0.66 0.67 0.16 1.39 0.04 -0.65 0.42 116.94 119.62 1r1x h PHE 33 Ca 0.07 -0.10 -0.27 0.00 2.80 0.00 0.00 57.97 60.46 1r1x h PHE 33 Cb 0.88 -0.18 0.03 0.00 2.20 0.00 0.00 35.95 38.88 1r1x h PHE 33 CO 0.06 0.69 -1.16 -0.07 -0.60 0.00 0.00 178.31 177.23 1r1x h LEU 34 N 0.57 0.75 0.08 1.54 4.07 -1.31 -3.20 115.31 117.81 1r1x h LEU 34 Ca 0.11 -0.88 -0.27 0.00 0.08 0.00 0.00 57.88 56.92 1r1x h LEU 34 Cb 0.50 -0.24 -0.01 0.00 1.08 0.00 0.00 40.66 41.99 1r1x h LEU 34 CO 0.03 1.56 -1.28 0.28 -1.08 0.00 0.00 178.44 177.95 1r1x h SER 35 N 0.06 0.28 -2.79 -0.43 0.02 -0.79 -3.40 113.55 106.50 1r1x h SER 35 Ca -0.19 -0.33 -0.61 0.00 -0.84 0.00 0.00 61.79 59.83 1r1x h SER 35 Cb 1.88 -0.09 -0.40 0.00 0.14 0.00 0.00 62.40 63.93 1r1x h SER 35 CO 0.22 1.26 -0.77 -0.36 -1.14 0.00 0.00 176.83 176.04 1r1x s PHE 36 N -2.66 2.28 0.31 3.45 0.40 0.15 -4.99 117.98 116.92 1r1x s PHE 36 Ca -0.04 -2.79 0.07 0.00 -0.60 0.00 0.00 56.93 53.57 1r1x s PHE 36 Cb 0.08 -1.80 0.80 0.00 0.51 0.00 0.00 43.02 42.61 1r1x s PHE 36 CO 0.86 -0.70 1.74 -1.35 0.70 0.00 0.00 175.22 176.47 1r1x h PRO 37 N 5.62 0.58 -0.23 0.24 0.11 -1.70 -1.94 132.00 134.68 1r1x h PRO 37 Ca 0.19 -0.03 0.07 0.00 0.11 0.00 0.00 66.00 66.33 1r1x h PRO 37 Cb 0.84 -0.13 -0.01 0.00 0.11 0.00 0.00 31.00 31.81 1r1x h PRO 37 CO 0.54 0.38 0.25 1.79 -0.21 0.00 0.00 178.00 180.75 1r1x h THR 38 N 0.59 0.46 0.00 -1.15 1.35 -1.91 0.35 112.91 112.61 1r1x h THR 38 Ca 0.60 0.00 -0.04 0.00 -0.55 0.00 0.00 66.41 66.42 1r1x h THR 38 Cb 1.09 0.80 -0.01 0.00 -1.73 0.00 0.00 68.15 68.30 1r1x h THR 38 CO -0.46 0.00 -0.20 0.71 -0.25 0.00 0.00 175.52 175.32 1r1x h THR 39 N 0.00 0.67 -0.31 6.82 1.35 -1.67 -3.10 112.91 116.67 1r1x h THR 39 Ca 0.11 -0.88 0.02 0.00 -0.55 0.00 0.00 66.41 65.12 1r1x h THR 39 Cb 0.61 1.56 -0.02 0.00 -1.73 0.00 0.00 68.15 68.57 1r1x h THR 39 CO -0.00 0.20 0.21 0.11 -0.25 0.00 0.00 175.52 175.79 1r1x h LYS 40 N 0.00 0.32 0.00 4.72 1.57 -1.09 -2.26 116.57 119.83 1r1x h LYS 40 Ca -0.00 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 1r1x h LYS 40 Cb 0.54 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.78 1r1x h LYS 40 CO 0.03 0.21 0.00 0.25 -0.57 0.00 0.00 179.45 179.37 1r1x n THR 41 N -4.49 1.53 0.75 -0.16 -2.24 -1.17 0.07 114.28 108.56 1r1x n THR 41 Ca 0.02 0.51 0.13 0.00 -2.27 0.00 0.00 64.05 62.44 1r1x n THR 41 Cb 0.14 -1.47 0.43 0.00 -2.10 0.00 0.00 70.33 67.33 1r1x n THR 41 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 1r1x n TYR 42 N -1.75 0.56 -3.03 4.78 4.01 -0.85 -3.86 117.16 117.03 1r1x n TYR 42 Ca 0.00 0.16 -0.25 0.00 -0.16 0.00 0.00 57.90 57.66 1r1x n TYR 42 Cb 0.05 -0.74 -0.04 0.00 -0.31 0.00 0.00 39.34 38.30 1r1x n TYR 42 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59 1r1x n PHE 43 N -1.98 2.96 -0.25 -0.72 3.01 0.11 -4.90 117.46 115.69 1r1x n PHE 43 Ca 0.06 -3.95 -0.06 0.00 1.01 0.00 0.00 57.45 54.50 1r1x n PHE 43 Cb 0.40 -0.47 0.05 0.00 -0.01 0.00 0.00 39.48 39.44 1r1x n PHE 43 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 1r1x h PRO 44 N 3.05 1.00 0.00 -1.08 0.11 -1.67 -2.81 132.00 130.60 1r1x h PRO 44 Ca 0.12 -0.17 0.00 0.00 0.11 0.00 0.00 66.00 66.07 1r1x h PRO 44 Cb 0.64 -0.17 0.00 0.00 0.11 0.00 0.00 31.00 31.57 1r1x h PRO 44 CO 0.73 0.81 0.00 -2.39 -0.21 0.00 0.00 178.00 176.95 1r1x n HIS 45 N -4.42 0.00 -3.14 0.65 1.44 -1.26 -4.84 115.22 103.65 1r1x n HIS 45 Ca 0.05 0.00 -0.33 0.00 -2.01 0.00 0.00 57.72 55.43 1r1x n HIS 45 Cb 0.15 -0.37 -0.06 0.00 0.12 0.00 0.00 29.99 29.84 1r1x n HIS 45 CO 0.00 0.00 0.00 -0.06 -2.81 0.00 0.00 176.34 173.47 1r1x s PHE 46 N -2.73 3.40 -0.28 -1.40 2.99 -1.06 -5.04 117.98 113.85 1r1x s PHE 46 Ca 0.21 1.23 -0.15 0.00 0.00 0.00 0.00 56.93 58.22 1r1x s PHE 46 Cb 0.18 -2.54 -0.03 0.00 0.00 0.00 0.00 43.02 40.63 1r1x s PHE 46 CO 0.45 0.12 0.38 0.34 -0.00 0.00 0.00 175.22 176.50 1r1x s ASP 47 N -2.22 6.24 -0.15 1.36 2.15 -1.26 -4.94 116.67 117.86 1r1x s ASP 47 Ca 0.53 0.19 0.17 0.00 0.43 0.00 0.00 52.55 53.87 1r1x s ASP 47 Cb -0.11 -2.21 0.73 0.00 -0.30 0.00 0.00 42.92 41.03 1r1x s ASP 47 CO 0.18 -0.22 1.64 0.18 -0.17 0.00 0.00 175.17 176.78 1r1x n LEU 48 N 5.36 4.93 -4.74 -1.34 4.77 -1.26 -4.42 117.00 120.30 1r1x n LEU 48 Ca -0.08 -2.60 -0.31 0.00 -0.03 0.00 0.00 56.01 52.99 1r1x n LEU 48 Cb 0.50 -0.60 0.11 0.00 -2.33 0.00 0.00 43.42 41.11 1r1x n LEU 48 CO 0.38 0.76 0.69 -0.94 -1.33 0.00 0.00 177.39 176.95 1r1x s SER 49 N -0.95 4.08 0.25 -1.43 1.04 -1.26 -4.89 113.70 110.53 1r1x s SER 49 Ca 0.51 1.83 -0.31 0.00 0.48 0.00 0.00 55.95 58.47 1r1x s SER 49 Cb 0.35 -2.48 -0.11 0.00 0.10 0.00 0.00 66.02 63.88 1r1x s SER 49 CO 0.21 -2.31 1.58 -2.28 0.98 0.00 0.00 173.24 171.43 1r1x s HIS 50 N -2.86 2.89 0.00 5.02 2.46 -1.26 -1.61 115.29 119.92 1r1x s HIS 50 Ca 0.62 0.72 0.00 0.00 0.47 0.00 0.00 55.06 56.87 1r1x s HIS 50 Cb -0.18 -4.01 0.00 0.00 -0.13 0.00 0.00 32.58 28.26 1r1x s HIS 50 CO 0.57 -3.52 0.00 0.41 -2.47 0.00 0.00 174.74 169.72 1r1x n GLY 51 N 2.79 0.57 3.71 1.59 0.00 -1.26 -4.99 105.19 107.60 1r1x n GLY 51 Ca 0.10 -0.01 -0.42 0.00 0.00 0.00 0.00 46.02 45.69 1r1x n GLY 51 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1r1x s SER 52 N -2.01 6.49 0.40 1.61 0.15 -0.63 -4.85 113.70 114.85 1r1x s SER 52 Ca 0.00 2.72 0.13 0.00 0.70 0.00 0.00 55.95 59.50 1r1x s SER 52 Cb 0.00 -2.59 0.83 0.00 -1.71 0.00 0.00 66.02 62.55 1r1x s SER 52 CO 0.00 -0.91 1.89 0.00 1.20 0.00 0.00 173.24 175.42 1r1x h ALA 53 N 7.16 1.51 -0.30 5.45 0.00 -1.90 -0.39 119.26 130.80 1r1x h ALA 53 Ca -0.43 -0.27 -0.16 0.00 0.00 0.00 0.00 54.91 54.05 1r1x h ALA 53 Cb 1.20 -0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.94 1r1x h ALA 53 CO 0.94 0.37 -0.43 1.96 0.00 0.00 0.00 179.25 182.09 1r1x h GLN 54 N 0.01 0.81 -0.13 0.00 4.20 -1.89 0.19 115.11 118.31 1r1x h GLN 54 Ca -0.00 -0.48 -0.11 0.00 0.06 0.00 0.00 58.65 58.12 1r1x h GLN 54 Cb 0.52 0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.33 1r1x h GLN 54 CO 0.04 1.11 -0.40 0.28 -0.67 0.00 0.00 178.83 179.19 1r1x h VAL 55 N 0.58 1.31 0.26 -0.54 2.07 -1.70 -0.36 116.25 117.87 1r1x h VAL 55 Ca 0.03 -1.51 -0.01 0.00 0.82 0.00 0.00 66.70 66.03 1r1x h VAL 55 Cb 1.02 1.66 0.00 0.00 -1.52 0.00 0.00 31.29 32.45 1r1x h VAL 55 CO 0.10 0.45 -0.13 0.50 0.02 0.00 0.00 177.57 178.52 1r1x h LYS 56 N 0.23 -0.34 -0.46 1.57 3.64 -0.86 -0.88 116.57 119.47 1r1x h LYS 56 Ca 0.02 0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.41 1r1x h LYS 56 Cb 0.81 0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 32.69 1r1x h LYS 56 CO 0.06 -0.05 0.24 0.78 -2.27 0.00 0.00 179.45 178.21 1r1x h GLY 57 N -0.62 0.67 1.72 5.01 0.00 -0.45 -2.68 103.07 106.73 1r1x h GLY 57 Ca -0.04 -0.29 -0.20 0.00 0.00 0.00 0.00 47.33 46.80 1r1x h GLY 57 CO 0.06 0.28 -0.90 0.84 0.00 0.00 0.00 176.54 176.82 1r1x h HIS 58 N 0.63 0.37 0.00 5.60 2.76 -0.99 -2.90 115.15 120.62 1r1x h HIS 58 Ca 0.16 -0.20 -0.04 0.00 -2.20 0.00 0.00 60.37 58.09 1r1x h HIS 58 Cb 0.04 -0.04 -0.01 0.00 1.55 0.00 0.00 27.41 28.95 1r1x h HIS 58 CO 0.00 1.02 -0.19 0.78 -1.30 0.00 0.00 177.93 178.25 1r1x h GLY 59 N 1.70 0.00 1.28 5.26 0.00 -0.83 -1.25 103.07 109.23 1r1x h GLY 59 Ca -0.05 0.00 -0.21 0.00 0.00 0.00 0.00 47.33 47.07 1r1x h GLY 59 CO 0.14 0.00 -0.73 1.70 0.00 0.00 0.00 176.54 177.66 1r1x h LYS 60 N 0.00 0.72 -0.70 4.80 1.63 -1.38 -2.32 116.57 119.32 1r1x h LYS 60 Ca -0.00 -0.56 -0.07 0.00 -0.85 0.00 0.00 60.65 59.17 1r1x h LYS 60 Cb 0.45 0.11 -0.03 0.00 -0.60 0.00 0.00 32.23 32.16 1r1x h LYS 60 CO 0.02 1.17 0.18 0.87 -3.45 0.00 0.00 179.45 178.25 1r1x h LYS 61 N 0.50 1.11 -0.12 1.90 1.57 -1.12 -1.76 116.57 118.65 1r1x h LYS 61 Ca -0.04 -0.26 -0.01 0.00 -1.87 0.00 0.00 60.65 58.47 1r1x h LYS 61 Cb 1.34 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 33.49 1r1x h LYS 61 CO 0.15 0.98 0.03 0.28 -0.57 0.00 0.00 179.45 180.31 1r1x h VAL 62 N 1.05 1.20 -0.96 0.50 2.07 -1.23 -2.42 116.25 116.45 1r1x h VAL 62 Ca 0.22 -0.62 0.10 0.00 0.82 0.00 0.00 66.70 67.22 1r1x h VAL 62 Cb 0.36 1.39 -0.07 0.00 -1.52 0.00 0.00 31.29 31.44 1r1x h VAL 62 CO 0.00 0.18 0.62 0.00 0.02 0.00 0.00 177.57 178.39 1r1x h ALA 63 N 0.82 1.55 0.00 1.67 0.00 -1.32 -0.46 119.26 121.51 1r1x h ALA 63 Ca 0.04 0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.85 1r1x h ALA 63 Cb 0.26 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1r1x h ALA 63 CO 0.00 0.25 -0.48 -0.44 0.00 0.00 0.00 179.25 178.58 1r1x h ASP 64 N 0.99 0.00 0.71 0.00 3.32 -1.20 -2.16 116.42 118.08 1r1x h ASP 64 Ca 0.45 0.00 -0.18 0.00 0.02 0.00 0.00 57.03 57.32 1r1x h ASP 64 Cb 0.40 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.93 1r1x h ASP 64 CO -0.21 0.48 -0.83 0.00 -1.72 0.00 0.00 179.24 176.96 1r1x h ALA 65 N 1.52 0.61 -0.10 3.45 0.00 -0.62 -2.04 119.26 122.08 1r1x h ALA 65 Ca -0.00 -0.73 -0.22 0.00 0.00 0.00 0.00 54.91 53.96 1r1x h ALA 65 Cb 1.05 -0.11 0.01 0.00 0.00 0.00 0.00 17.79 18.74 1r1x h ALA 65 CO 0.06 0.97 -0.82 -0.07 0.00 0.00 0.00 179.25 179.39 1r1x h LEU 66 N 0.04 0.78 -0.64 0.00 3.38 -1.13 -2.16 115.31 115.58 1r1x h LEU 66 Ca -0.02 -0.54 -0.10 0.00 0.09 0.00 0.00 57.88 57.31 1r1x h LEU 66 Cb 1.45 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 41.95 1r1x h LEU 66 CO 0.12 1.32 -0.07 0.74 0.09 0.00 0.00 178.44 180.64 1r1x h THR 67 N 0.42 1.26 -0.13 0.22 2.02 -1.41 -0.91 112.91 114.38 1r1x h THR 67 Ca -0.06 -1.21 -0.08 0.00 0.77 0.00 0.00 66.41 65.83 1r1x h THR 67 Cb 1.44 0.93 -0.01 0.00 -1.74 0.00 0.00 68.15 68.76 1r1x h THR 67 CO 0.16 0.43 -0.29 -1.13 0.37 0.00 0.00 175.52 175.06 1r1x h ASN 68 N 0.89 0.25 -0.22 4.18 -1.24 -1.36 0.13 115.58 118.21 1r1x h ASN 68 Ca 0.15 -0.08 -0.05 0.00 0.71 0.00 0.00 56.30 57.03 1r1x h ASN 68 Cb 0.62 -0.07 -0.01 0.00 0.73 0.00 0.00 38.32 39.60 1r1x h ASN 68 CO 0.04 0.53 -0.05 0.00 -1.29 0.00 0.00 177.43 176.66 1r1x h ALA 69 N 1.49 0.30 -0.40 1.57 0.00 -0.69 -2.58 119.26 118.94 1r1x h ALA 69 Ca 0.03 -0.25 -0.14 0.00 0.00 0.00 0.00 54.91 54.54 1r1x h ALA 69 Cb 0.62 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1r1x h ALA 69 CO 0.05 0.08 -0.31 0.28 0.00 0.00 0.00 179.25 179.34 1r1x h VAL 70 N 0.14 1.28 0.00 0.00 2.07 -0.97 0.12 116.25 118.89 1r1x h VAL 70 Ca 0.05 -1.48 0.00 0.00 0.82 0.00 0.00 66.70 66.10 1r1x h VAL 70 Cb 0.50 1.34 0.00 0.00 -1.52 0.00 0.00 31.29 31.61 1r1x h VAL 70 CO 0.02 0.50 0.00 0.00 0.02 0.00 0.00 177.57 178.11 1r1x h ALA 71 N 0.79 1.00 -0.35 1.67 0.00 -0.70 -1.76 119.26 119.92 1r1x h ALA 71 Ca 0.07 0.00 -0.25 0.00 0.00 0.00 0.00 54.91 54.73 1r1x h ALA 71 Cb 0.90 0.00 -0.38 0.00 0.00 0.00 0.00 17.79 18.30 1r1x h ALA 71 CO 0.08 0.00 -1.03 0.72 0.00 0.00 0.00 179.25 179.02 1r1x n HIS 72 N -2.37 1.10 -0.35 0.00 8.25 -0.98 -4.96 115.22 115.92 1r1x n HIS 72 Ca -0.01 -1.74 0.23 0.00 -0.26 0.00 0.00 57.72 55.93 1r1x n HIS 72 Cb 0.06 -0.23 0.48 0.00 1.12 0.00 0.00 29.99 31.43 1r1x n HIS 72 CO 0.00 0.00 0.00 -0.24 0.64 0.00 0.00 176.34 176.74 1r1x h VAL 73 N 5.27 0.44 0.00 1.59 3.04 0.18 -0.64 116.25 126.13 1r1x h VAL 73 Ca -0.09 -0.14 0.00 0.00 -1.01 0.00 0.00 66.70 65.46 1r1x h VAL 73 Cb 1.44 0.00 0.00 0.00 -2.01 0.00 0.00 31.29 30.72 1r1x h VAL 73 CO 0.23 0.07 0.00 0.47 -1.01 0.00 0.00 177.57 177.33 1r1x n ASP 74 N -4.78 0.14 -2.99 3.17 10.43 -1.26 -3.83 116.55 117.42 1r1x n ASP 74 Ca 0.28 0.53 -0.14 0.00 2.57 0.00 0.00 54.79 58.03 1r1x n ASP 74 Cb 0.92 -0.56 0.02 0.00 1.84 0.00 0.00 41.12 43.34 1r1x n ASP 74 CO 0.00 0.00 0.00 -0.67 -1.07 0.00 0.00 177.20 175.46 1r1x n ASP 75 N -1.65 -0.28 -0.19 -2.24 4.64 -0.26 -4.96 116.55 111.61 1r1x n ASP 75 Ca 0.04 -3.21 -0.05 0.00 -1.38 0.00 0.00 54.79 50.19 1r1x n ASP 75 Cb 0.21 0.29 0.12 0.00 -1.04 0.00 0.00 41.12 40.69 1r1x n ASP 75 CO 0.00 0.00 0.00 0.24 -0.82 0.00 0.00 177.20 176.62 1r1x h MET 76 N 2.97 0.98 -0.51 -0.67 2.86 -1.64 -2.93 114.93 115.99 1r1x h MET 76 Ca 0.01 -0.22 0.10 0.00 -2.06 0.00 0.00 59.70 57.53 1r1x h MET 76 Cb 1.03 -0.14 -0.10 0.00 0.06 0.00 0.00 31.60 32.45 1r1x h MET 76 CO 0.36 0.88 -0.27 -1.35 1.06 0.00 0.00 176.91 177.59 1r1x h PRO 77 N 0.94 -0.14 -0.58 -0.22 0.11 -1.93 0.58 132.00 130.77 1r1x h PRO 77 Ca 0.20 0.01 -0.09 0.00 0.11 0.00 0.00 66.00 66.23 1r1x h PRO 77 Cb 0.35 0.03 -0.02 0.00 0.11 0.00 0.00 31.00 31.47 1r1x h PRO 77 CO 0.00 -0.09 0.02 -0.97 -0.21 0.00 0.00 178.00 176.74 1r1x h ASN 78 N -0.15 0.98 -0.30 -2.05 -1.24 -1.97 -2.08 115.58 108.78 1r1x h ASN 78 Ca 0.23 -0.30 -0.15 0.00 0.71 0.00 0.00 56.30 56.79 1r1x h ASN 78 Cb 0.51 -0.26 -0.01 0.00 0.73 0.00 0.00 38.32 39.29 1r1x h ASN 78 CO -0.60 1.04 -0.36 0.00 -1.29 0.00 0.00 177.43 176.23 1r1x h ALA 79 N 0.98 0.68 -0.46 1.57 0.00 -1.11 -3.02 119.26 117.90 1r1x h ALA 79 Ca 0.17 -0.44 0.00 0.00 0.00 0.00 0.00 54.91 54.64 1r1x h ALA 79 Cb 0.53 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1r1x h ALA 79 CO 0.03 0.67 0.00 1.28 0.00 0.00 0.00 179.25 181.22 1r1x n LEU 80 N -4.06 3.55 0.06 0.00 4.77 0.19 -4.60 117.00 116.91 1r1x n LEU 80 Ca -0.02 -1.79 -0.12 0.00 -0.03 0.00 0.00 56.01 54.05 1r1x n LEU 80 Cb 0.52 -0.49 -0.07 0.00 -2.33 0.00 0.00 43.42 41.05 1r1x n LEU 80 CO 0.47 0.60 0.51 -1.28 -1.33 0.00 0.00 177.39 176.36 1r1x h SER 81 N 2.90 -1.18 -0.47 -1.43 0.87 -1.24 -1.25 113.55 111.76 1r1x h SER 81 Ca 0.00 0.13 0.10 0.00 -1.23 0.00 0.00 61.79 60.79 1r1x h SER 81 Cb 1.12 0.44 -0.02 0.00 -0.44 0.00 0.00 62.40 63.50 1r1x h SER 81 CO 0.18 -0.39 0.32 0.00 -0.53 0.00 0.00 176.83 176.41 1r1x h ALA 82 N -0.77 2.17 -0.00 6.23 0.00 -1.84 -1.99 119.26 123.05 1r1x h ALA 82 Ca 0.00 -0.01 -0.17 0.00 0.00 0.00 0.00 54.91 54.73 1r1x h ALA 82 Cb 0.53 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1r1x h ALA 82 CO -0.24 -0.28 -0.79 -0.07 0.00 0.00 0.00 179.25 177.87 1r1x h LEU 83 N 0.21 0.09 -0.30 0.00 3.38 -1.77 -1.67 115.31 115.25 1r1x h LEU 83 Ca 0.22 -0.07 -0.09 0.00 0.09 0.00 0.00 57.88 58.03 1r1x h LEU 83 Cb 0.59 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.30 1r1x h LEU 83 CO -0.04 0.84 -0.16 0.28 0.09 0.00 0.00 178.44 179.45 1r1x h SER 84 N 0.04 0.66 -0.16 -0.43 0.02 -0.51 -0.65 113.55 112.53 1r1x h SER 84 Ca -0.02 -0.41 0.01 0.00 -0.84 0.00 0.00 61.79 60.53 1r1x h SER 84 Cb 1.39 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 63.73 1r1x h SER 84 CO 0.11 0.93 0.07 0.44 -1.14 0.00 0.00 176.83 177.24 1r1x h ASP 85 N 0.40 0.11 0.53 3.07 3.45 -1.44 -1.01 116.42 121.52 1r1x h ASP 85 Ca 0.07 0.01 -0.02 0.00 0.43 0.00 0.00 57.03 57.51 1r1x h ASP 85 Cb 0.69 -0.01 -0.00 0.00 -0.56 0.00 0.00 39.33 39.44 1r1x h ASP 85 CO 0.05 0.08 -0.32 0.25 -1.57 0.00 0.00 179.24 177.73 1r1x h LEU 86 N 0.16 -0.79 -0.71 1.55 6.46 -1.20 -1.01 115.31 119.77 1r1x h LEU 86 Ca 0.06 0.04 -0.12 0.00 -0.12 0.00 0.00 57.88 57.75 1r1x h LEU 86 Cb 0.02 0.23 -0.01 0.00 -0.73 0.00 0.00 40.66 40.16 1r1x h LEU 86 CO -0.05 -0.50 -0.24 0.45 -0.62 0.00 0.00 178.44 177.48 1r1x h HIS 87 N -0.80 0.84 0.00 1.25 3.86 -1.06 -1.27 115.15 117.97 1r1x h HIS 87 Ca -0.06 -0.19 -0.01 0.00 -1.16 0.00 0.00 60.37 58.95 1r1x h HIS 87 Cb 0.65 -0.20 -0.00 0.00 1.06 0.00 0.00 27.41 28.92 1r1x h HIS 87 CO -0.09 0.91 -0.21 0.00 0.86 0.00 0.00 177.93 179.39 1r1x h ALA 88 N 1.09 0.01 0.84 2.45 0.00 -1.24 -0.42 119.26 121.99 1r1x h ALA 88 Ca 0.09 -0.23 -0.04 0.00 0.00 0.00 0.00 54.91 54.72 1r1x h ALA 88 Cb 0.74 0.20 0.01 0.00 0.00 0.00 0.00 17.79 18.74 1r1x h ALA 88 CO 0.06 0.19 -0.40 0.45 0.00 0.00 0.00 179.25 179.55 1r1x h HIS 89 N -1.00 -1.05 0.04 0.00 3.86 -1.32 -2.96 115.15 112.72 1r1x h HIS 89 Ca -0.01 -0.02 -0.00 0.00 -1.16 0.00 0.00 60.37 59.17 1r1x h HIS 89 Cb 0.26 0.35 0.00 0.00 1.06 0.00 0.00 27.41 29.07 1r1x h HIS 89 CO -0.06 -0.65 -0.02 -0.22 0.86 0.00 0.00 177.93 177.84 1r1x h LYS 90 N -1.26 -0.05 0.00 2.45 3.64 -1.46 -3.38 116.57 116.51 1r1x h LYS 90 Ca -0.12 0.00 -0.12 0.00 -1.27 0.00 0.00 60.65 59.15 1r1x h LYS 90 Cb 0.87 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.68 1r1x h LYS 90 CO 0.19 0.36 -0.57 -0.07 -2.27 0.00 0.00 179.45 177.08 1r1x h LEU 91 N -0.99 0.00 -0.53 5.20 3.38 -1.35 -3.47 115.31 117.55 1r1x h LEU 91 Ca -0.01 0.00 -0.32 0.00 0.09 0.00 0.00 57.88 57.64 1r1x h LEU 91 Cb 0.43 0.00 0.10 0.00 0.09 0.00 0.00 40.66 41.28 1r1x h LEU 91 CO 0.01 0.57 -0.53 0.54 0.09 0.00 0.00 178.44 179.12 1r1x n ARG 92 N -3.82 -5.90 -2.34 1.13 1.74 -0.72 -4.92 116.66 101.82 1r1x n ARG 92 Ca -0.01 0.68 -0.43 0.00 -0.77 0.00 0.00 57.85 57.32 1r1x n ARG 92 Cb 0.58 -5.23 -0.02 0.00 -1.02 0.00 0.00 32.46 26.77 1r1x n ARG 92 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1r1x s VAL 93 N -3.21 4.12 0.59 1.55 1.01 -0.25 -4.98 120.40 119.23 1r1x s VAL 93 Ca 0.42 1.33 -0.19 0.00 0.00 0.00 0.00 61.98 63.54 1r1x s VAL 93 Cb -0.19 -3.93 -0.03 0.00 0.00 0.00 0.00 36.38 32.23 1r1x s VAL 93 CO 0.53 -0.20 1.26 0.00 0.00 0.00 0.00 175.10 176.68 1r1x s ALA 94 N 3.88 2.58 0.33 5.51 0.00 -1.26 -4.79 121.76 128.00 1r1x s ALA 94 Ca 0.59 1.13 0.05 0.00 0.00 0.00 0.00 51.96 53.73 1r1x s ALA 94 Cb -0.22 -3.50 0.70 0.00 0.00 0.00 0.00 23.12 20.10 1r1x s ALA 94 CO 0.19 -1.29 1.86 -1.00 0.00 0.00 0.00 175.76 175.52 1r1x h PRO 95 N 0.98 0.80 -0.36 0.00 0.13 -1.99 -2.86 132.00 128.70 1r1x h PRO 95 Ca -0.51 -0.05 0.06 0.00 -0.87 0.00 0.00 66.00 64.64 1r1x h PRO 95 Cb 1.31 -0.18 -0.02 0.00 0.13 0.00 0.00 31.00 32.24 1r1x h PRO 95 CO 0.55 0.53 0.25 -0.24 -0.23 0.00 0.00 178.00 178.86 1r1x h VAL 96 N 0.83 0.94 0.00 1.56 3.04 -2.02 -2.27 116.25 118.33 1r1x h VAL 96 Ca 0.46 -0.08 -0.04 0.00 -1.01 0.00 0.00 66.70 66.03 1r1x h VAL 96 Cb 0.59 0.69 -0.01 0.00 -2.01 0.00 0.00 31.29 30.55 1r1x h VAL 96 CO -0.22 0.04 -0.20 0.78 -1.01 0.00 0.00 177.57 176.96 1r1x h ASN 97 N 0.23 0.00 0.13 3.17 2.35 -1.88 -1.41 115.58 118.17 1r1x h ASN 97 Ca 0.16 0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 55.79 1r1x h ASN 97 Cb 0.35 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.71 1r1x h ASN 97 CO -0.03 0.20 -0.42 -0.26 -1.65 0.00 0.00 177.43 175.26 1r1x h PHE 98 N 0.00 0.45 -0.44 1.19 0.04 -1.57 -0.54 116.94 116.06 1r1x h PHE 98 Ca -0.00 -0.13 -0.13 0.00 2.80 0.00 0.00 57.97 60.51 1r1x h PHE 98 Cb 0.44 -0.10 -0.01 0.00 2.20 0.00 0.00 35.95 38.49 1r1x h PHE 98 CO 0.00 0.74 -0.24 0.87 -0.60 0.00 0.00 178.31 179.08 1r1x h LYS 99 N 0.31 0.94 -0.20 1.51 1.57 -1.36 -1.06 116.57 118.29 1r1x h LYS 99 Ca 0.03 -0.42 -0.01 0.00 -1.87 0.00 0.00 60.65 58.37 1r1x h LYS 99 Cb 0.88 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 33.16 1r1x h LYS 99 CO 0.07 1.09 0.09 -0.07 -0.57 0.00 0.00 179.45 180.06 1r1x h LEU 100 N 0.78 0.27 -0.60 2.94 3.38 -1.15 -2.30 115.31 118.63 1r1x h LEU 100 Ca 0.10 -0.15 -0.12 0.00 0.09 0.00 0.00 57.88 57.79 1r1x h LEU 100 Cb 0.82 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.49 1r1x h LEU 100 CO 0.07 0.34 -0.24 0.25 0.09 0.00 0.00 178.44 178.95 1r1x h LEU 101 N 0.18 0.88 -0.61 1.67 5.85 -1.02 -2.67 115.31 119.58 1r1x h LEU 101 Ca 0.07 -0.33 0.01 0.00 0.84 0.00 0.00 57.88 58.47 1r1x h LEU 101 Cb 0.15 -0.24 -0.03 0.00 0.37 0.00 0.00 40.66 40.91 1r1x h LEU 101 CO -0.01 1.07 0.40 0.28 -0.34 0.00 0.00 178.44 179.85 1r1x h SER 102 N 0.74 0.68 -0.67 1.25 0.02 -1.08 0.38 113.55 114.86 1r1x h SER 102 Ca 0.10 -0.01 0.04 0.00 -0.84 0.00 0.00 61.79 61.08 1r1x h SER 102 Cb 0.78 -0.16 -0.05 0.00 0.14 0.00 0.00 62.40 63.11 1r1x h SER 102 CO 0.06 0.49 0.40 -0.74 -1.14 0.00 0.00 176.83 175.90 1r1x h HIS 103 N 0.81 0.74 -0.18 3.45 -0.00 -1.31 0.24 115.15 118.91 1r1x h HIS 103 Ca 0.23 0.02 -0.11 0.00 -0.00 0.00 0.00 60.37 60.51 1r1x h HIS 103 Cb -0.07 -0.24 -0.01 0.00 -0.00 0.00 0.00 27.41 27.09 1r1x h HIS 103 CO -0.04 0.39 -0.36 0.00 -0.00 0.00 0.00 177.93 177.93 1r1x h LEU 105 N 0.32 0.94 -0.23 0.00 3.38 -0.15 0.59 115.31 120.16 1r1x h LEU 105 Ca 0.04 -0.23 -0.18 0.00 0.09 0.00 0.00 57.88 57.60 1r1x h LEU 105 Cb 0.79 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 41.29 1r1x h LEU 105 CO 0.06 0.97 -0.55 -0.07 0.09 0.00 0.00 178.44 178.95 1r1x h LEU 106 N 0.91 0.88 -1.01 1.67 3.38 -0.21 -2.70 115.31 118.23 1r1x h LEU 106 Ca 0.18 -0.56 -0.05 0.00 0.09 0.00 0.00 57.88 57.54 1r1x h LEU 106 Cb 0.46 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.93 1r1x h LEU 106 CO 0.02 1.28 0.19 0.58 0.09 0.00 0.00 178.44 180.60 1r1x h VAL 107 N 0.52 1.23 -0.58 1.22 2.07 -0.26 -1.77 116.25 118.67 1r1x h VAL 107 Ca -0.00 -0.78 -0.03 0.00 0.82 0.00 0.00 66.70 66.71 1r1x h VAL 107 Cb 1.16 0.56 -0.03 0.00 -1.52 0.00 0.00 31.29 31.46 1r1x h VAL 107 CO 0.12 0.30 0.24 0.74 0.02 0.00 0.00 177.57 178.99 1r1x h THR 108 N 0.88 1.21 0.02 2.57 2.02 -0.77 -2.12 112.91 116.72 1r1x h THR 108 Ca 0.20 -0.63 -0.24 0.00 0.77 0.00 0.00 66.41 66.51 1r1x h THR 108 Cb 0.25 0.50 0.02 0.00 -1.74 0.00 0.00 68.15 67.18 1r1x h THR 108 CO -0.01 0.25 -0.96 -0.07 0.37 0.00 0.00 175.52 175.11 1r1x h LEU 109 N 0.83 0.81 -1.23 2.58 3.38 -1.16 -2.98 115.31 117.54 1r1x h LEU 109 Ca 0.20 -0.76 0.07 0.00 0.09 0.00 0.00 57.88 57.48 1r1x h LEU 109 Cb 0.15 -0.25 -0.06 0.00 0.09 0.00 0.00 40.66 40.59 1r1x h LEU 109 CO -0.02 1.47 0.55 0.00 0.09 0.00 0.00 178.44 180.53 1r1x h ALA 110 N 0.36 1.60 0.00 1.53 0.00 -1.21 0.22 119.26 121.75 1r1x h ALA 110 Ca -0.13 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.77 1r1x h ALA 110 Cb 1.63 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 19.19 1r1x h ALA 110 CO 0.19 0.26 0.00 0.00 0.00 0.00 0.00 179.25 179.70 1r1x n ALA 111 N -2.41 2.14 0.13 0.00 0.00 -0.81 -3.71 120.51 115.85 1r1x n ALA 111 Ca 0.13 -0.04 0.01 0.00 0.00 0.00 0.00 53.44 53.55 1r1x n ALA 111 Cb 0.23 -1.43 -0.02 0.00 0.00 0.00 0.00 19.45 18.23 1r1x n ALA 111 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1r1x n HIS 112 N -1.92 0.00 -3.24 0.00 -0.00 -0.53 -4.86 115.22 104.66 1r1x n HIS 112 Ca 0.05 0.00 -0.24 0.00 -0.00 0.00 0.00 57.72 57.54 1r1x n HIS 112 Cb 0.34 -0.00 -0.07 0.00 -0.00 0.00 0.00 29.99 30.26 1r1x n HIS 112 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1r1x n LEU 113 N -1.07 -0.43 0.11 2.41 4.77 0.65 -4.96 117.00 118.47 1r1x n LEU 113 Ca 0.01 -4.40 0.05 0.00 -0.03 0.00 0.00 56.01 51.63 1r1x n LEU 113 Cb 0.04 0.61 0.49 0.00 -2.33 0.00 0.00 43.42 42.24 1r1x n LEU 113 CO 0.06 1.97 1.09 1.55 -1.33 0.00 0.00 177.39 180.73 1r1x h PRO 114 N 4.77 0.31 -0.03 3.23 0.13 -1.81 -1.28 132.00 137.32 1r1x h PRO 114 Ca 0.15 -0.03 -0.02 0.00 -0.87 0.00 0.00 66.00 65.23 1r1x h PRO 114 Cb 0.91 -0.07 0.00 0.00 0.13 0.00 0.00 31.00 31.97 1r1x h PRO 114 CO 0.39 0.24 -0.07 0.00 -0.23 0.00 0.00 178.00 178.33 1r1x h ALA 115 N 1.82 0.04 0.00 -0.56 0.00 -1.93 -3.32 119.26 115.30 1r1x h ALA 115 Ca 0.08 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.66 1r1x h ALA 115 Cb 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1r1x h ALA 115 CO -0.01 -0.10 0.00 1.05 0.00 0.00 0.00 179.25 180.19 1r1x h GLU 116 N -0.48 0.00 -2.92 0.00 9.09 -1.93 -3.37 114.58 114.97 1r1x h GLU 116 Ca -0.00 0.00 -0.71 0.00 0.05 0.00 0.00 59.36 58.70 1r1x h GLU 116 Cb 0.68 0.00 -0.05 0.00 -1.65 0.00 0.00 28.75 27.73 1r1x h GLU 116 CO 0.02 0.00 3.10 0.34 0.05 0.00 0.00 179.01 182.52 1r1x n PHE 117 N -2.82 2.59 -1.91 2.06 7.35 -0.50 -4.66 117.46 119.57 1r1x n PHE 117 Ca 0.04 -2.96 -0.29 0.00 -0.76 0.00 0.00 57.45 53.48 1r1x n PHE 117 Cb 0.46 -2.19 0.13 0.00 0.35 0.00 0.00 39.48 38.23 1r1x n PHE 117 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1r1x s THR 118 N 0.70 2.00 0.20 -2.13 -4.23 -1.26 -4.77 115.64 106.15 1r1x s THR 118 Ca 0.60 0.00 -0.11 0.00 -1.18 0.00 0.00 61.69 61.00 1r1x s THR 118 Cb 0.17 -3.00 0.13 0.00 1.34 0.00 0.00 72.50 71.15 1r1x s THR 118 CO -0.07 0.00 1.85 -0.65 -0.54 0.00 0.00 174.62 175.21 1r1x h PRO 119 N -1.32 0.85 0.01 3.99 0.11 -1.98 0.40 132.00 134.07 1r1x h PRO 119 Ca -0.45 -0.05 -0.00 0.00 0.11 0.00 0.00 66.00 65.60 1r1x h PRO 119 Cb 1.29 -0.19 0.00 0.00 0.11 0.00 0.00 31.00 32.21 1r1x h PRO 119 CO 0.54 0.56 -0.01 0.00 -0.21 0.00 0.00 178.00 178.89 1r1x h ALA 120 N 1.28 -0.02 -0.62 -0.75 0.00 -1.95 -1.61 119.26 115.59 1r1x h ALA 120 Ca 0.27 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 55.07 1r1x h ALA 120 Cb -0.03 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 1r1x h ALA 120 CO -0.09 -0.45 0.20 0.28 0.00 0.00 0.00 179.25 179.19 1r1x h VAL 121 N -0.13 1.23 -0.07 0.00 2.07 -1.79 -1.48 116.25 116.08 1r1x h VAL 121 Ca -0.00 -0.79 0.01 0.00 0.82 0.00 0.00 66.70 66.74 1r1x h VAL 121 Cb 0.13 0.54 -0.01 0.00 -1.52 0.00 0.00 31.29 30.43 1r1x h VAL 121 CO 0.00 0.30 0.01 -0.74 0.02 0.00 0.00 177.57 177.17 1r1x h HIS 122 N 0.91 0.01 -0.49 1.57 6.17 -0.74 -1.36 115.15 121.21 1r1x h HIS 122 Ca 0.20 0.00 0.03 0.00 0.71 0.00 0.00 60.37 61.32 1r1x h HIS 122 Cb 0.25 0.00 -0.04 0.00 2.52 0.00 0.00 27.41 30.15 1r1x h HIS 122 CO 0.02 0.00 0.27 0.00 0.71 0.00 0.00 177.93 178.93 1r1x h ALA 123 N 1.05 0.63 0.03 5.26 0.00 -0.90 -1.35 119.26 123.99 1r1x h ALA 123 Ca 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 1r1x h ALA 123 Cb 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1r1x h ALA 123 CO -0.05 -0.05 -0.02 0.77 0.00 0.00 0.00 179.25 179.91 1r1x h SER 124 N 0.54 -0.04 -0.76 0.00 0.02 -1.09 -1.98 113.55 110.24 1r1x h SER 124 Ca 0.21 -0.05 0.06 0.00 -0.84 0.00 0.00 61.79 61.17 1r1x h SER 124 Cb 0.06 0.01 -0.06 0.00 0.14 0.00 0.00 62.40 62.55 1r1x h SER 124 CO -0.11 0.02 0.45 -0.07 -1.14 0.00 0.00 176.83 175.97 1r1x h LEU 125 N -0.10 0.68 -0.96 5.07 3.38 -1.08 0.41 115.31 122.71 1r1x h LEU 125 Ca -0.00 0.03 0.02 0.00 0.09 0.00 0.00 57.88 58.01 1r1x h LEU 125 Cb 0.08 -0.11 -0.05 0.00 0.09 0.00 0.00 40.66 40.67 1r1x h LEU 125 CO 0.01 0.43 0.63 -0.78 0.09 0.00 0.00 178.44 178.82 1r1x h ASP 126 N 0.81 1.09 -0.10 -0.43 1.82 -1.03 0.14 116.42 118.71 1r1x h ASP 126 Ca 0.34 -0.02 -0.11 0.00 -0.39 0.00 0.00 57.03 56.84 1r1x h ASP 126 Cb 0.20 -0.27 -0.01 0.00 0.68 0.00 0.00 39.33 39.93 1r1x h ASP 126 CO -0.19 0.78 -0.29 0.11 -1.61 0.00 0.00 179.24 178.04 1r1x h LYS 127 N 1.28 0.57 -0.05 0.28 1.57 -0.50 0.28 116.57 120.02 1r1x h LYS 127 Ca 0.36 -0.24 -0.00 0.00 -1.87 0.00 0.00 60.65 58.89 1r1x h LYS 127 Cb -0.12 -0.02 -0.00 0.00 0.08 0.00 0.00 32.23 32.17 1r1x h LYS 127 CO -0.09 0.81 0.01 0.35 -0.57 0.00 0.00 179.45 179.96 1r1x h PHE 128 N 0.49 0.08 -0.49 -1.35 3.57 0.01 0.91 116.94 120.18 1r1x h PHE 128 Ca 0.06 -0.01 -0.08 0.00 3.53 0.00 0.00 57.97 61.47 1r1x h PHE 128 Cb 0.76 -0.02 -0.02 0.00 2.79 0.00 0.00 35.95 39.46 1r1x h PHE 128 CO 0.03 0.28 -0.02 -0.07 -2.23 0.00 0.00 178.31 176.29 1r1x h LEU 129 N -0.14 0.80 -0.55 0.59 3.38 -0.67 -0.19 115.31 118.54 1r1x h LEU 129 Ca 0.02 -0.21 -0.03 0.00 0.09 0.00 0.00 57.88 57.75 1r1x h LEU 129 Cb 0.24 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.75 1r1x h LEU 129 CO 0.00 0.88 0.23 0.00 0.09 0.00 0.00 178.44 179.64 1r1x h ALA 130 N 1.21 0.71 -0.60 1.53 0.00 -0.79 0.37 119.26 121.68 1r1x h ALA 130 Ca 0.14 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.86 1r1x h ALA 130 Cb 0.49 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.04 1r1x h ALA 130 CO 0.02 0.30 0.20 0.77 0.00 0.00 0.00 179.25 180.55 1r1x h SER 131 N 0.74 0.86 -0.43 0.00 0.02 -0.12 -0.59 113.55 114.03 1r1x h SER 131 Ca 0.18 -0.20 -0.05 0.00 -0.84 0.00 0.00 61.79 60.88 1r1x h SER 131 Cb 0.18 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.47 1r1x h SER 131 CO -0.02 0.83 0.06 0.58 -1.14 0.00 0.00 176.83 177.15 1r1x h VAL 132 N 0.84 1.25 -0.81 2.27 2.07 -0.79 -2.52 116.25 118.56 1r1x h VAL 132 Ca 0.19 -0.90 -0.01 0.00 0.82 0.00 0.00 66.70 66.81 1r1x h VAL 132 Cb 0.27 1.00 -0.04 0.00 -1.52 0.00 0.00 31.29 31.00 1r1x h VAL 132 CO -0.01 0.31 0.46 0.28 0.02 0.00 0.00 177.57 178.63 1r1x h SER 133 N 0.57 0.99 -0.91 0.57 0.02 -0.77 -1.05 113.55 112.98 1r1x h SER 133 Ca 0.13 -0.07 -0.01 0.00 -0.84 0.00 0.00 61.79 61.00 1r1x h SER 133 Cb 0.39 -0.25 -0.04 0.00 0.14 0.00 0.00 62.40 62.63 1r1x h SER 133 CO 0.01 0.79 0.54 0.74 -1.14 0.00 0.00 176.83 177.76 1r1x h THR 134 N 1.13 1.25 -0.26 -2.27 2.02 -0.84 -2.39 112.91 111.54 1r1x h THR 134 Ca 0.29 -0.56 -0.06 0.00 0.77 0.00 0.00 66.41 66.85 1r1x h THR 134 Cb 0.00 -0.02 -0.01 0.00 -1.74 0.00 0.00 68.15 66.39 1r1x h THR 134 CO -0.05 0.27 -0.07 0.58 0.37 0.00 0.00 175.52 176.62 1r1x h VAL 135 N 1.25 1.29 0.00 3.16 2.07 -0.96 -2.88 116.25 120.18 1r1x h VAL 135 Ca 0.32 -1.10 0.00 0.00 0.82 0.00 0.00 66.70 66.74 1r1x h VAL 135 Cb -0.04 1.47 0.00 0.00 -1.52 0.00 0.00 31.29 31.20 1r1x h VAL 135 CO -0.06 0.35 0.00 0.18 0.02 0.00 0.00 177.57 178.06 1r1x n LEU 136 N -4.52 0.00 -0.49 2.57 4.77 -0.46 -1.79 117.00 117.08 1r1x n LEU 136 Ca -0.04 0.41 0.06 0.00 -0.03 0.00 0.00 56.01 56.42 1r1x n LEU 136 Cb 0.31 -0.41 0.13 0.00 -2.33 0.00 0.00 43.42 41.11 1r1x n LEU 136 CO 0.40 -0.36 0.39 0.35 -1.33 0.00 0.00 177.39 176.83 1r1x n THR 137 N -1.41 1.47 0.39 -5.08 -2.24 -0.94 -4.35 114.28 102.12 1r1x n THR 137 Ca 0.01 -2.09 0.12 0.00 -2.27 0.00 0.00 64.05 59.81 1r1x n THR 137 Cb 0.04 0.03 0.05 0.00 -2.10 0.00 0.00 70.33 68.35 1r1x n THR 137 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1r1x n SER 138 N -0.87 0.68 -2.25 3.42 3.41 -0.74 -4.39 113.62 112.88 1r1x n SER 138 Ca 0.13 0.07 -0.32 0.00 -0.26 0.00 0.00 58.87 58.50 1r1x n SER 138 Cb 0.73 0.56 0.09 0.00 -0.26 0.00 0.00 64.21 65.33 1r1x n SER 138 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1r1x n LYS 139 N -2.25 2.70 -2.49 4.33 4.76 -1.26 -5.00 118.16 118.96 1r1x n LYS 139 Ca 0.01 -3.34 -0.43 0.00 -2.87 0.00 0.00 58.31 51.68 1r1x n LYS 139 Cb 0.48 -2.26 -0.02 0.00 -1.84 0.00 0.00 35.03 31.39 1r1x n LYS 139 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1r1x s TYR 140 N -3.72 2.88 -2.00 2.13 4.12 -1.26 -4.05 117.35 115.45 1r1x s TYR 140 Ca 0.62 1.03 0.04 0.00 0.02 0.00 0.00 57.07 58.78 1r1x s TYR 140 Cb 0.49 -3.69 0.25 0.00 -1.52 0.00 0.00 41.96 37.49 1r1x s TYR 140 CO 0.01 -1.41 0.72 0.54 0.02 0.00 0.00 175.55 175.43