#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1vwt s HIS 2 N 0.00 3.14 -0.03 6.34 5.04 -1.26 -4.79 115.29 123.73 1vwt s HIS 2 Ca 0.00 0.35 0.04 0.00 -1.54 0.00 0.00 55.06 53.91 1vwt s HIS 2 Cb 0.00 -3.17 -0.03 0.00 0.04 0.00 0.00 32.58 29.42 1vwt s HIS 2 CO 0.00 -0.65 -0.15 -0.51 -2.34 0.00 0.00 174.74 171.09 1vwt s LEU 3 N 2.75 2.73 0.67 8.88 2.01 -1.26 -5.12 118.68 129.34 1vwt s LEU 3 Ca 0.25 -0.24 -0.11 0.00 0.01 0.00 0.00 54.13 54.04 1vwt s LEU 3 Cb -0.14 -1.57 -0.01 0.00 0.01 0.00 0.00 46.19 44.48 1vwt s LEU 3 CO 0.15 0.32 1.05 0.42 1.01 0.00 0.00 176.35 179.31 1vwt s THR 4 N -0.79 4.22 0.27 5.49 -4.23 -1.26 -4.80 115.64 114.53 1vwt s THR 4 Ca 0.13 0.73 -0.00 0.00 -1.18 0.00 0.00 61.69 61.36 1vwt s THR 4 Cb -0.11 -3.53 0.25 0.00 1.34 0.00 0.00 72.50 70.45 1vwt s THR 4 CO 0.02 -0.93 1.76 -0.65 -0.54 0.00 0.00 174.62 174.28 1vwt h PRO 5 N -0.57 0.61 -0.20 3.99 0.11 -2.00 0.32 132.00 134.26 1vwt h PRO 5 Ca -0.44 -0.04 -0.07 0.00 0.11 0.00 0.00 66.00 65.56 1vwt h PRO 5 Cb 1.20 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 32.16 1vwt h PRO 5 CO 0.58 0.41 -0.18 1.05 -0.21 0.00 0.00 178.00 179.65 1vwt h GLU 6 N 0.63 0.35 -0.19 1.05 9.09 -2.00 -2.03 114.58 121.49 1vwt h GLU 6 Ca 0.48 -0.10 -0.17 0.00 0.05 0.00 0.00 59.36 59.61 1vwt h GLU 6 Cb 0.69 -0.04 -0.00 0.00 -1.65 0.00 0.00 28.75 27.75 1vwt h GLU 6 CO -0.37 0.52 -0.59 0.93 0.05 0.00 0.00 179.01 179.55 1vwt h GLU 7 N 0.32 0.61 -0.38 1.06 5.08 -1.34 -2.37 114.58 117.56 1vwt h GLU 7 Ca 0.06 -0.41 -0.04 0.00 -1.00 0.00 0.00 59.36 57.97 1vwt h GLU 7 Cb 0.50 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.80 1vwt h GLU 7 CO 0.03 1.03 0.07 0.87 -1.00 0.00 0.00 179.01 180.01 1vwt h LYS 8 N 0.46 0.63 -0.95 2.33 1.57 -0.88 -2.43 116.57 117.30 1vwt h LYS 8 Ca -0.00 -0.16 -0.00 0.00 -1.87 0.00 0.00 60.65 58.61 1vwt h LYS 8 Cb 1.16 -0.08 -0.05 0.00 0.08 0.00 0.00 32.23 33.35 1vwt h LYS 8 CO 0.11 0.68 0.59 0.77 -0.57 0.00 0.00 179.45 181.03 1vwt h SER 9 N 0.48 1.12 -0.40 0.86 0.02 -1.31 0.03 113.55 114.35 1vwt h SER 9 Ca 0.12 -0.06 -0.04 0.00 -0.84 0.00 0.00 61.79 60.97 1vwt h SER 9 Cb 0.35 -0.28 -0.02 0.00 0.14 0.00 0.00 62.40 62.59 1vwt h SER 9 CO 0.01 0.85 0.07 0.00 -1.14 0.00 0.00 176.83 176.62 1vwt h ALA 10 N 1.32 0.53 0.31 3.77 0.00 -1.29 0.46 119.26 124.35 1vwt h ALA 10 Ca 0.34 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 55.03 1vwt h ALA 10 Cb -0.08 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.56 1vwt h ALA 10 CO -0.07 0.23 -0.15 0.28 0.00 0.00 0.00 179.25 179.54 1vwt h VAL 11 N 0.50 0.72 -0.09 0.00 2.07 -1.05 -2.18 116.25 116.22 1vwt h VAL 11 Ca 0.12 -0.19 0.04 0.00 0.82 0.00 0.00 66.70 67.49 1vwt h VAL 11 Cb 0.35 0.83 -0.04 0.00 -1.52 0.00 0.00 31.29 30.91 1vwt h VAL 11 CO 0.01 0.04 -0.15 0.74 0.02 0.00 0.00 177.57 178.23 1vwt h THR 12 N -0.51 0.61 -0.16 2.57 2.02 -0.94 -1.21 112.91 115.28 1vwt h THR 12 Ca -0.04 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.18 1vwt h THR 12 Cb 0.38 0.61 -0.04 0.00 -1.74 0.00 0.00 68.15 67.36 1vwt h THR 12 CO 0.07 0.00 -0.10 0.00 0.37 0.00 0.00 175.52 175.86 1vwt h ALA 13 N 0.82 0.03 -0.63 6.16 0.00 -0.90 -2.03 119.26 122.73 1vwt h ALA 13 Ca 0.08 0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 1vwt h ALA 13 Cb 0.32 0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.31 1vwt h ALA 13 CO -0.21 -0.54 0.32 1.25 0.00 0.00 0.00 179.25 180.07 1vwt h LEU 14 N -0.09 0.80 -1.69 0.00 6.46 -1.24 -2.86 115.31 116.69 1vwt h LEU 14 Ca 0.10 -0.12 -0.00 0.00 -0.12 0.00 0.00 57.88 57.74 1vwt h LEU 14 Cb 0.24 -0.21 -0.01 0.00 -0.73 0.00 0.00 40.66 39.95 1vwt h LEU 14 CO -0.22 0.69 0.18 -0.25 -0.62 0.00 0.00 178.44 178.22 1vwt h TRP 15 N 0.86 0.37 0.00 1.25 2.91 -0.78 -1.81 115.95 118.74 1vwt h TRP 15 Ca 0.22 0.01 0.00 0.00 1.13 0.00 0.00 58.89 60.24 1vwt h TRP 15 Cb 0.09 -0.12 0.00 0.00 -0.51 0.00 0.00 29.16 28.62 1vwt h TRP 15 CO -0.00 0.25 0.00 0.78 -1.03 0.00 0.00 178.44 178.43 1vwt h GLY 16 N 0.42 0.00 -2.33 2.65 0.00 -1.13 -0.52 103.07 102.15 1vwt h GLY 16 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.44 1vwt h GLY 16 CO -0.02 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.80 1vwt n LYS 17 N -2.51 2.56 -3.39 4.80 5.02 -0.68 -4.97 118.16 118.99 1vwt n LYS 17 Ca -0.01 -2.38 -0.38 0.00 -2.02 0.00 0.00 58.31 53.51 1vwt n LYS 17 Cb 0.07 -1.51 -0.06 0.00 -0.02 0.00 0.00 35.03 33.52 1vwt n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1vwt s VAL 18 N -1.24 4.96 -0.71 -0.18 1.01 -0.21 -5.02 120.40 119.02 1vwt s VAL 18 Ca 0.41 0.99 -0.19 0.00 0.00 0.00 0.00 61.98 63.19 1vwt s VAL 18 Cb 0.23 -3.80 0.12 0.00 0.00 0.00 0.00 36.38 32.93 1vwt s VAL 18 CO 0.30 0.52 0.84 0.21 0.00 0.00 0.00 175.10 176.98 1vwt s ASN 19 N -0.75 6.35 0.20 3.32 3.84 -1.26 -4.93 114.94 121.71 1vwt s ASN 19 Ca 0.26 -1.66 -0.13 0.00 0.21 0.00 0.00 52.86 51.54 1vwt s ASN 19 Cb -0.17 -2.33 0.24 0.00 -0.55 0.00 0.00 41.25 38.44 1vwt s ASN 19 CO 0.15 -1.08 1.66 0.58 -2.79 0.00 0.00 177.10 175.61 1vwt h VAL 20 N 5.77 0.51 -0.52 -5.21 2.07 -1.95 0.63 116.25 117.55 1vwt h VAL 20 Ca -0.14 -0.03 -0.02 0.00 0.82 0.00 0.00 66.70 67.32 1vwt h VAL 20 Cb 1.07 0.42 -0.02 0.00 -1.52 0.00 0.00 31.29 31.23 1vwt h VAL 20 CO 1.07 0.02 0.23 0.44 0.02 0.00 0.00 177.57 179.35 1vwt h ASP 21 N 0.08 0.70 0.10 0.57 3.32 -1.91 0.16 116.42 119.45 1vwt h ASP 21 Ca 0.29 -0.15 -0.00 0.00 0.02 0.00 0.00 57.03 57.18 1vwt h ASP 21 Cb 0.45 -0.18 0.00 0.00 0.22 0.00 0.00 39.33 39.82 1vwt h ASP 21 CO -0.51 0.66 -0.05 -0.08 -1.72 0.00 0.00 179.24 177.54 1vwt h GLU 22 N 0.70 -0.13 -0.24 3.56 4.81 -1.79 -1.90 114.58 119.58 1vwt h GLU 22 Ca 0.18 0.01 -0.09 0.00 -0.13 0.00 0.00 59.36 59.32 1vwt h GLU 22 Cb 0.16 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.56 1vwt h GLU 22 CO -0.02 0.09 -0.24 0.28 -0.73 0.00 0.00 179.01 178.39 1vwt h VAL 23 N -0.34 1.26 -0.20 0.32 2.07 -0.88 -2.16 116.25 116.31 1vwt h VAL 23 Ca -0.01 -1.23 -0.00 0.00 0.82 0.00 0.00 66.70 66.27 1vwt h VAL 23 Cb 0.28 1.34 -0.01 0.00 -1.52 0.00 0.00 31.29 31.38 1vwt h VAL 23 CO 0.02 0.39 0.11 1.23 0.02 0.00 0.00 177.57 179.34 1vwt h GLY 24 N 1.01 0.31 1.36 2.17 0.00 -0.55 -0.28 103.07 107.08 1vwt h GLY 24 Ca 0.06 -0.14 -0.09 0.00 0.00 0.00 0.00 47.33 47.16 1vwt h GLY 24 CO 0.05 0.14 -0.11 -1.33 0.00 0.00 0.00 176.54 175.28 1vwt h GLY 25 N 0.22 0.82 0.93 4.60 0.00 -1.25 -2.43 103.07 105.96 1vwt h GLY 25 Ca 0.07 -0.62 -0.04 0.00 0.00 0.00 0.00 47.33 46.74 1vwt h GLY 25 CO -0.01 0.57 0.10 -2.09 0.00 0.00 0.00 176.54 175.11 1vwt h GLU 26 N 0.69 0.61 -0.11 4.80 4.57 -1.15 -1.22 114.58 122.77 1vwt h GLU 26 Ca 0.12 -0.14 -0.03 0.00 -1.18 0.00 0.00 59.36 58.13 1vwt h GLU 26 Cb 0.59 -0.08 -0.00 0.00 -0.16 0.00 0.00 28.75 29.09 1vwt h GLU 26 CO 0.04 0.63 -0.05 0.00 -1.18 0.00 0.00 179.01 178.45 1vwt h ALA 27 N 0.95 0.16 -0.58 2.92 0.00 -0.98 -1.22 119.26 120.50 1vwt h ALA 27 Ca 0.12 -0.25 -0.08 0.00 0.00 0.00 0.00 54.91 54.71 1vwt h ALA 27 Cb 0.29 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1vwt h ALA 27 CO -0.00 -0.08 0.05 1.25 0.00 0.00 0.00 179.25 180.47 1vwt h LEU 28 N -0.12 0.93 -0.10 0.00 5.85 -1.48 -0.61 115.31 119.79 1vwt h LEU 28 Ca 0.03 -0.23 -0.00 0.00 0.84 0.00 0.00 57.88 58.51 1vwt h LEU 28 Cb 0.50 -0.25 -0.00 0.00 0.37 0.00 0.00 40.66 41.27 1vwt h LEU 28 CO 0.02 0.96 0.05 1.23 -0.34 0.00 0.00 178.44 180.35 1vwt h GLY 29 N 1.01 0.15 1.78 3.75 0.00 -1.18 -1.95 103.07 106.62 1vwt h GLY 29 Ca 0.18 -0.07 -0.04 0.00 0.00 0.00 0.00 47.33 47.39 1vwt h GLY 29 CO 0.02 0.07 -0.08 3.21 0.00 0.00 0.00 176.54 179.76 1vwt h ARG 30 N 0.03 0.28 -0.27 4.80 3.08 -1.04 -1.62 114.38 119.64 1vwt h ARG 30 Ca 0.03 -0.06 -0.01 0.00 0.07 0.00 0.00 59.98 60.02 1vwt h ARG 30 Cb 0.13 -0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.12 1vwt h ARG 30 CO -0.00 0.37 0.14 1.25 -1.07 0.00 0.00 179.97 180.66 1vwt h LEU 31 N 0.27 0.36 -1.50 3.04 5.85 -0.77 0.23 115.31 122.78 1vwt h LEU 31 Ca 0.06 -0.12 -0.03 0.00 0.84 0.00 0.00 57.88 58.64 1vwt h LEU 31 Cb 0.32 -0.09 -0.00 0.00 0.37 0.00 0.00 40.66 41.25 1vwt h LEU 31 CO 0.02 0.37 -0.12 -0.07 -0.34 0.00 0.00 178.44 178.30 1vwt h LEU 32 N 0.31 0.00 0.04 2.25 3.38 -0.84 -1.53 115.31 118.92 1vwt h LEU 32 Ca 0.09 0.00 -0.22 0.00 0.09 0.00 0.00 57.88 57.84 1vwt h LEU 32 Cb 0.11 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 1vwt h LEU 32 CO -0.01 0.12 -1.18 0.58 0.09 0.00 0.00 178.44 178.04 1vwt h VAL 33 N 0.00 1.04 -0.05 1.22 2.07 -0.89 -3.30 116.25 116.33 1vwt h VAL 33 Ca -0.00 -2.27 -0.19 0.00 0.82 0.00 0.00 66.70 65.06 1vwt h VAL 33 Cb 0.54 2.53 -0.00 0.00 -1.52 0.00 0.00 31.29 32.84 1vwt h VAL 33 CO 0.02 0.50 -0.78 0.58 0.02 0.00 0.00 177.57 177.90 1vwt h VAL 34 N -0.74 1.40 -2.83 2.57 2.07 -0.57 -3.36 116.25 114.77 1vwt h VAL 34 Ca -0.30 -2.25 -0.61 0.00 0.82 0.00 0.00 66.70 64.37 1vwt h VAL 34 Cb 1.43 2.21 -0.41 0.00 -1.52 0.00 0.00 31.29 33.00 1vwt h VAL 34 CO -0.09 0.67 -0.68 -1.22 0.02 0.00 0.00 177.57 176.27 1vwt n TYR 35 N -3.80 2.18 0.01 1.57 4.01 -0.58 -4.99 117.16 115.56 1vwt n TYR 35 Ca -0.05 -4.04 0.23 0.00 -0.16 0.00 0.00 57.90 53.88 1vwt n TYR 35 Cb 0.74 -0.40 0.72 0.00 -0.31 0.00 0.00 39.34 40.09 1vwt n TYR 35 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 1vwt h PRO 36 N 5.34 0.00 0.00 -0.72 0.11 -1.72 -1.75 132.00 133.26 1vwt h PRO 36 Ca 0.18 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.29 1vwt h PRO 36 Cb 0.79 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.90 1vwt h PRO 36 CO 0.63 0.00 0.00 0.11 -0.21 0.00 0.00 178.00 178.53 1vwt h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.91 -1.42 115.95 113.35 1vwt h TRP 37 Ca 0.27 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.25 1vwt h TRP 37 Cb 1.34 0.00 0.00 0.00 0.08 0.00 0.00 29.16 30.58 1vwt h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1vwt n THR 38 N -2.91 0.85 0.33 0.12 -2.24 -0.66 -2.52 114.28 107.25 1vwt n THR 38 Ca -0.01 0.21 0.15 0.00 -2.27 0.00 0.00 64.05 62.13 1vwt n THR 38 Cb 0.19 -0.96 0.62 0.00 -2.10 0.00 0.00 70.33 68.08 1vwt n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1vwt h GLN 39 N 0.00 0.00 -0.96 -0.78 4.20 -1.46 -3.30 115.11 112.81 1vwt h GLN 39 Ca 0.00 0.00 0.28 0.00 0.06 0.00 0.00 58.65 58.99 1vwt h GLN 39 Cb 0.31 0.00 -0.04 0.00 0.30 0.00 0.00 27.48 28.05 1vwt h GLN 39 CO 0.00 0.00 0.72 0.07 -0.67 0.00 0.00 178.83 178.95 1vwt h ARG 40 N 0.00 0.00 0.00 1.46 0.11 -1.70 -0.56 114.38 113.69 1vwt h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1vwt h ARG 40 Cb 0.41 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.49 1vwt h ARG 40 CO 0.00 0.00 -0.51 1.19 0.10 0.00 0.00 179.97 180.75 1vwt n PHE 41 N -4.14 0.07 -1.46 4.08 3.72 -1.24 -4.33 117.46 114.15 1vwt n PHE 41 Ca 0.20 0.02 -0.03 0.00 -0.05 0.00 0.00 57.45 57.59 1vwt n PHE 41 Cb 1.05 -0.31 0.20 0.00 -0.94 0.00 0.00 39.48 39.48 1vwt n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1vwt n PHE 42 N -1.58 0.98 -0.23 1.38 3.72 -0.22 -4.72 117.46 116.79 1vwt n PHE 42 Ca 0.05 -1.58 0.15 0.00 -0.05 0.00 0.00 57.45 56.02 1vwt n PHE 42 Cb 0.35 -0.47 0.45 0.00 -0.94 0.00 0.00 39.48 38.88 1vwt n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1vwt h GLU 43 N 1.02 0.51 0.00 -1.08 5.08 -1.75 -0.03 114.58 118.33 1vwt h GLU 43 Ca 0.20 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 1vwt h GLU 43 Cb 1.59 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 30.73 1vwt h GLU 43 CO 0.35 0.34 0.00 -1.13 -1.00 0.00 0.00 179.01 177.57 1vwt n SER 44 N -4.52 0.00 -0.02 1.42 3.41 -1.26 -3.43 113.62 109.21 1vwt n SER 44 Ca 0.17 -0.90 0.14 0.00 -0.26 0.00 0.00 58.87 58.02 1vwt n SER 44 Cb 0.54 0.00 0.64 0.00 -0.26 0.00 0.00 64.21 65.14 1vwt n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1vwt n PHE 45 N -0.99 0.00 -0.23 7.33 3.01 -0.03 -5.03 117.46 121.53 1vwt n PHE 45 Ca 0.21 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.67 1vwt n PHE 45 Cb 0.09 -0.34 0.00 0.00 -0.01 0.00 0.00 39.48 39.23 1vwt n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1vwt n GLY 46 N 1.38 1.06 3.66 1.37 0.00 -1.22 -4.74 105.19 106.70 1vwt n GLY 46 Ca 0.11 -1.59 -0.43 0.00 0.00 0.00 0.00 46.02 44.12 1vwt n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1vwt s ASP 47 N -4.00 6.80 -0.04 1.61 2.15 -1.26 -4.86 116.67 117.07 1vwt s ASP 47 Ca 0.00 1.88 0.17 0.00 0.43 0.00 0.00 52.55 55.03 1vwt s ASP 47 Cb 0.00 -2.54 0.31 0.00 -0.30 0.00 0.00 42.92 40.39 1vwt s ASP 47 CO 0.00 -0.86 1.13 0.18 -0.17 0.00 0.00 175.17 175.45 1vwt n LEU 48 N 6.94 1.14 0.24 -1.34 4.77 -1.26 -4.34 117.00 123.15 1vwt n LEU 48 Ca 0.15 -2.15 0.10 0.00 -0.03 0.00 0.00 56.01 54.09 1vwt n LEU 48 Cb 0.44 -0.12 0.61 0.00 -2.33 0.00 0.00 43.42 42.02 1vwt n LEU 48 CO 0.59 0.60 0.90 0.77 -1.33 0.00 0.00 177.39 178.93 1vwt h SER 49 N 0.67 0.00 -5.38 -1.43 4.64 -1.92 -3.45 113.55 106.68 1vwt h SER 49 Ca -0.12 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 61.04 1vwt h SER 49 Cb 1.56 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.51 1vwt h SER 49 CO 0.05 0.18 -0.54 0.42 -0.87 0.00 0.00 176.83 176.07 1vwt s THR 50 N -4.14 0.08 0.22 2.95 -4.23 -1.26 -5.02 115.64 104.24 1vwt s THR 50 Ca -0.02 -1.74 -0.08 0.00 -1.18 0.00 0.00 61.69 58.66 1vwt s THR 50 Cb 0.13 -2.00 0.17 0.00 1.34 0.00 0.00 72.50 72.14 1vwt s THR 50 CO 0.62 -0.39 1.83 -0.65 -0.54 0.00 0.00 174.62 175.49 1vwt h PRO 51 N 2.75 0.77 -0.56 3.99 0.11 -1.98 0.01 132.00 137.08 1vwt h PRO 51 Ca -0.34 -0.05 -0.05 0.00 0.11 0.00 0.00 66.00 65.67 1vwt h PRO 51 Cb 1.21 -0.17 -0.02 0.00 0.11 0.00 0.00 31.00 32.12 1vwt h PRO 51 CO 0.55 0.51 0.13 -0.44 -0.21 0.00 0.00 178.00 178.54 1vwt h ASP 52 N 0.79 0.84 -0.72 -2.05 3.32 -1.98 0.42 116.42 117.05 1vwt h ASP 52 Ca 0.32 -0.23 0.00 0.00 0.02 0.00 0.00 57.03 57.14 1vwt h ASP 52 Cb 0.17 -0.22 -0.04 0.00 0.22 0.00 0.00 39.33 39.46 1vwt h ASP 52 CO -0.17 0.86 0.45 0.00 -1.72 0.00 0.00 179.24 178.66 1vwt h ALA 53 N 1.02 0.92 0.13 3.45 0.00 -1.74 0.14 119.26 123.17 1vwt h ALA 53 Ca 0.17 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1vwt h ALA 53 Cb 0.34 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1vwt h ALA 53 CO 0.00 0.37 -0.06 0.28 0.00 0.00 0.00 179.25 179.84 1vwt h VAL 54 N 0.98 1.02 -0.34 0.00 2.07 -0.71 -1.18 116.25 118.09 1vwt h VAL 54 Ca 0.26 -0.67 -0.00 0.00 0.82 0.00 0.00 66.70 67.11 1vwt h VAL 54 Cb -0.06 1.44 -0.02 0.00 -1.52 0.00 0.00 31.29 31.13 1vwt h VAL 54 CO -0.05 0.16 0.20 0.24 0.02 0.00 0.00 177.57 178.14 1vwt h MET 55 N -0.49 0.45 -0.01 1.57 2.07 -0.76 -2.22 114.93 115.53 1vwt h MET 55 Ca -0.02 -0.03 0.00 0.00 -2.07 0.00 0.00 59.70 57.58 1vwt h MET 55 Cb 0.39 -0.10 0.00 0.00 -1.87 0.00 0.00 31.60 30.03 1vwt h MET 55 CO 0.03 0.32 -0.14 0.41 1.07 0.00 0.00 176.91 178.60 1vwt n GLY 56 N -1.42 -0.36 3.66 8.32 0.00 0.47 -4.87 105.19 110.99 1vwt n GLY 56 Ca 0.02 -0.42 -0.42 0.00 0.00 0.00 0.00 46.02 45.20 1vwt n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1vwt s ASN 57 N -2.29 6.77 0.49 1.61 3.84 -0.46 -4.91 114.94 120.00 1vwt s ASN 57 Ca 0.30 2.06 0.21 0.00 0.21 0.00 0.00 52.86 55.64 1vwt s ASN 57 Cb 0.20 -2.54 1.25 0.00 -0.55 0.00 0.00 41.25 39.61 1vwt s ASN 57 CO 0.44 -0.85 2.04 1.55 -2.79 0.00 0.00 177.10 177.50 1vwt h PRO 58 N 8.89 0.00 -0.16 0.43 0.13 -1.90 -1.68 132.00 137.71 1vwt h PRO 58 Ca -0.35 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.56 1vwt h PRO 58 Cb 1.16 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.29 1vwt h PRO 58 CO 0.95 0.14 -0.74 0.87 -0.23 0.00 0.00 178.00 179.00 1vwt h LYS 59 N 0.00 0.78 -0.34 0.86 1.79 -1.91 -0.87 116.57 116.88 1vwt h LYS 59 Ca -0.00 -0.63 -0.02 0.00 -2.18 0.00 0.00 60.65 57.82 1vwt h LYS 59 Cb 0.30 0.13 -0.02 0.00 -1.58 0.00 0.00 32.23 31.07 1vwt h LYS 59 CO 0.02 1.24 0.14 0.28 -1.08 0.00 0.00 179.45 180.05 1vwt h VAL 60 N 0.51 1.18 -0.74 0.50 2.07 -1.78 -0.76 116.25 117.24 1vwt h VAL 60 Ca -0.05 -0.53 -0.01 0.00 0.82 0.00 0.00 66.70 66.92 1vwt h VAL 60 Cb 1.37 0.90 -0.03 0.00 -1.52 0.00 0.00 31.29 32.01 1vwt h VAL 60 CO 0.15 0.19 0.40 0.11 0.02 0.00 0.00 177.57 178.45 1vwt h LYS 61 N 0.40 1.03 -0.67 1.57 1.57 -1.27 -0.73 116.57 118.46 1vwt h LYS 61 Ca 0.11 -0.12 -0.04 0.00 -1.87 0.00 0.00 60.65 58.74 1vwt h LYS 61 Cb 0.16 -0.20 -0.03 0.00 0.08 0.00 0.00 32.23 32.24 1vwt h LYS 61 CO -0.01 0.77 0.28 0.00 -0.57 0.00 0.00 179.45 179.91 1vwt h ALA 62 N 1.20 0.88 -0.37 3.86 0.00 -0.84 -1.77 119.26 122.22 1vwt h ALA 62 Ca 0.26 -0.17 -0.15 0.00 0.00 0.00 0.00 54.91 54.84 1vwt h ALA 62 Cb 0.04 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 1vwt h ALA 62 CO -0.04 0.49 -0.37 1.25 0.00 0.00 0.00 179.25 180.58 1vwt h HIS 63 N 0.95 1.03 -0.78 0.00 -0.00 -0.86 -2.52 115.15 112.98 1vwt h HIS 63 Ca 0.23 -0.30 0.03 0.00 -0.00 0.00 0.00 60.37 60.33 1vwt h HIS 63 Cb 0.20 -0.22 -0.04 0.00 -0.00 0.00 0.00 27.41 27.35 1vwt h HIS 63 CO 0.01 1.10 0.51 0.78 -0.00 0.00 0.00 177.93 180.33 1vwt h GLY 64 N 0.85 1.09 0.94 5.26 0.00 -0.85 0.56 103.07 110.91 1vwt h GLY 64 Ca 0.06 -0.38 -0.04 0.00 0.00 0.00 0.00 47.33 46.97 1vwt h GLY 64 CO 0.09 0.34 0.08 0.50 0.00 0.00 0.00 176.54 177.55 1vwt h LYS 65 N 0.97 0.65 0.06 4.80 1.57 -1.14 -0.96 116.57 122.52 1vwt h LYS 65 Ca 0.30 -0.16 -0.00 0.00 -1.87 0.00 0.00 60.65 58.92 1vwt h LYS 65 Cb 0.01 -0.08 -0.00 0.00 0.08 0.00 0.00 32.23 32.24 1vwt h LYS 65 CO -0.08 0.68 -0.03 -0.22 -0.57 0.00 0.00 179.45 179.22 1vwt h LYS 66 N 0.51 -0.09 0.18 3.15 3.64 -0.88 -0.95 116.57 122.13 1vwt h LYS 66 Ca 0.12 0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.50 1vwt h LYS 66 Cb 0.34 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.18 1vwt h LYS 66 CO 0.00 -0.06 -0.09 0.28 -2.27 0.00 0.00 179.45 177.32 1vwt h VAL 67 N -0.09 0.88 0.00 2.00 2.07 -0.85 -2.72 116.25 117.54 1vwt h VAL 67 Ca -0.01 -0.27 -0.03 0.00 0.82 0.00 0.00 66.70 67.21 1vwt h VAL 67 Cb 0.08 1.04 -0.00 0.00 -1.52 0.00 0.00 31.29 30.88 1vwt h VAL 67 CO 0.01 0.06 -0.16 -0.07 0.02 0.00 0.00 177.57 177.43 1vwt h LEU 68 N -0.37 0.00 -0.45 2.57 -0.00 -1.19 -1.93 115.31 113.94 1vwt h LEU 68 Ca -0.02 0.00 -0.15 0.00 -0.00 0.00 0.00 57.88 57.70 1vwt h LEU 68 Cb 0.29 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 40.94 1vwt h LEU 68 CO 0.04 0.16 -0.36 1.23 -0.00 0.00 0.00 178.44 179.51 1vwt h GLY 69 N 1.16 0.97 1.30 0.83 0.00 -1.00 0.70 103.07 107.04 1vwt h GLY 69 Ca -0.00 -0.97 -0.15 0.00 0.00 0.00 0.00 47.33 46.21 1vwt h GLY 69 CO 0.02 0.88 -0.42 0.00 0.00 0.00 0.00 176.54 177.02 1vwt h ALA 70 N 0.84 0.68 -0.52 3.60 0.00 -1.13 -1.72 119.26 121.01 1vwt h ALA 70 Ca 0.07 -0.46 -0.03 0.00 0.00 0.00 0.00 54.91 54.48 1vwt h ALA 70 Cb 0.94 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 1vwt h ALA 70 CO 0.09 0.67 0.20 0.35 0.00 0.00 0.00 179.25 180.55 1vwt h PHE 71 N 0.61 0.81 -0.26 0.00 3.04 -1.23 -2.14 116.94 117.77 1vwt h PHE 71 Ca 0.05 -0.07 0.02 0.00 3.98 0.00 0.00 57.97 61.95 1vwt h PHE 71 Cb 0.98 -0.24 -0.02 0.00 2.56 0.00 0.00 35.95 39.22 1vwt h PHE 71 CO 0.05 0.68 0.12 1.03 -2.02 0.00 0.00 178.31 178.16 1vwt h SER 72 N 0.71 0.16 0.42 0.41 0.87 -0.64 -1.56 113.55 113.92 1vwt h SER 72 Ca 0.17 0.02 -0.02 0.00 -1.23 0.00 0.00 61.79 60.73 1vwt h SER 72 Cb 0.22 -0.01 -0.00 0.00 -0.44 0.00 0.00 62.40 62.16 1vwt h SER 72 CO -0.01 0.13 -0.12 0.44 -0.53 0.00 0.00 176.83 176.74 1vwt h ASP 73 N 0.25 0.00 0.91 6.23 3.32 -1.15 -2.41 116.42 123.57 1vwt h ASP 73 Ca 0.11 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 57.07 1vwt h ASP 73 Cb 0.05 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.59 1vwt h ASP 73 CO -0.09 0.12 -0.44 1.23 -1.72 0.00 0.00 179.24 178.34 1vwt h GLY 74 N 0.96 0.00 2.00 2.75 0.00 -0.61 -3.05 103.07 105.12 1vwt h GLY 74 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1vwt h GLY 74 CO 0.02 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.60 1vwt n LEU 75 N -3.51 0.27 0.06 3.11 4.77 -0.91 -0.63 117.00 120.17 1vwt n LEU 75 Ca -0.00 0.60 0.12 0.00 -0.03 0.00 0.00 56.01 56.70 1vwt n LEU 75 Cb 0.56 -0.59 0.20 0.00 -2.33 0.00 0.00 43.42 41.26 1vwt n LEU 75 CO 0.38 -0.55 0.41 0.00 -1.33 0.00 0.00 177.39 176.30 1vwt n ALA 76 N -1.62 2.90 -2.39 -1.18 0.00 -1.15 -4.12 120.51 112.95 1vwt n ALA 76 Ca 0.01 -0.23 -0.22 0.00 0.00 0.00 0.00 53.44 53.00 1vwt n ALA 76 Cb 0.11 -1.20 0.01 0.00 0.00 0.00 0.00 19.45 18.37 1vwt n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1vwt n HIS 77 N -2.07 2.80 0.11 0.00 8.25 0.20 -4.85 115.22 119.66 1vwt n HIS 77 Ca 0.04 -2.74 0.16 0.00 -0.26 0.00 0.00 57.72 54.91 1vwt n HIS 77 Cb 0.43 -0.20 0.69 0.00 1.12 0.00 0.00 29.99 32.03 1vwt n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1vwt h LEU 78 N 2.51 0.00 -0.39 2.41 -0.00 -1.70 -0.33 115.31 117.80 1vwt h LEU 78 Ca 0.24 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 58.12 1vwt h LEU 78 Cb 1.16 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.82 1vwt h LEU 78 CO 0.74 0.00 0.00 0.47 -0.00 0.00 0.00 178.44 179.65 1vwt n ASP 79 N -4.35 0.60 -2.83 -0.43 8.00 -1.26 -4.13 116.55 112.16 1vwt n ASP 79 Ca 0.04 -1.35 -0.11 0.00 0.71 0.00 0.00 54.79 54.09 1vwt n ASP 79 Cb 0.40 -0.02 0.06 0.00 -0.02 0.00 0.00 41.12 41.54 1vwt n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1vwt n ASN 80 N -0.46 -1.21 -0.11 -2.24 5.15 -0.15 -4.99 115.26 111.25 1vwt n ASN 80 Ca 0.19 -3.24 -0.11 0.00 -0.60 0.00 0.00 54.58 50.82 1vwt n ASN 80 Cb 0.19 0.97 -0.03 0.00 -0.53 0.00 0.00 39.78 40.38 1vwt n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1vwt h LEU 81 N 2.82 0.51 -0.26 1.20 3.38 -1.68 -2.26 115.31 119.01 1vwt h LEU 81 Ca -0.09 -0.27 0.03 0.00 0.09 0.00 0.00 57.88 57.64 1vwt h LEU 81 Cb 1.11 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 41.70 1vwt h LEU 81 CO 0.21 0.65 0.09 0.11 0.09 0.00 0.00 178.44 179.59 1vwt h LYS 82 N 0.34 0.20 -0.69 1.13 1.57 -1.91 -0.83 116.57 116.39 1vwt h LYS 82 Ca 0.09 -0.01 -0.06 0.00 -1.87 0.00 0.00 60.65 58.80 1vwt h LYS 82 Cb 0.36 -0.05 -0.03 0.00 0.08 0.00 0.00 32.23 32.60 1vwt h LYS 82 CO 0.01 0.13 0.19 0.78 -0.57 0.00 0.00 179.45 179.99 1vwt h GLY 83 N 0.21 1.16 1.34 3.86 0.00 -1.95 -1.17 103.07 106.51 1vwt h GLY 83 Ca 0.12 -0.70 -0.05 0.00 0.00 0.00 0.00 47.33 46.70 1vwt h GLY 83 CO -0.12 0.65 0.15 -0.84 0.00 0.00 0.00 176.54 176.38 1vwt h THR 84 N 1.03 1.22 -0.51 4.70 2.02 -0.86 -3.13 112.91 117.39 1vwt h THR 84 Ca 0.22 -0.79 0.00 0.00 0.77 0.00 0.00 66.41 66.61 1vwt h THR 84 Cb 0.33 0.65 0.00 0.00 -1.74 0.00 0.00 68.15 67.39 1vwt h THR 84 CO -0.00 0.30 0.00 0.49 0.37 0.00 0.00 175.52 176.67 1vwt n PHE 85 N -4.28 0.78 -0.07 3.16 3.72 -0.37 -4.70 117.46 115.70 1vwt n PHE 85 Ca 0.04 -0.54 -0.07 0.00 -0.05 0.00 0.00 57.45 56.84 1vwt n PHE 85 Cb 0.22 -0.06 -0.01 0.00 -0.94 0.00 0.00 39.48 38.69 1vwt n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1vwt h ALA 86 N 3.01 0.04 -0.41 4.37 0.00 -1.16 0.34 119.26 125.46 1vwt h ALA 86 Ca 0.00 0.11 -0.12 0.00 0.00 0.00 0.00 54.91 54.89 1vwt h ALA 86 Cb 0.95 0.40 -0.01 0.00 0.00 0.00 0.00 17.79 19.12 1vwt h ALA 86 CO 0.04 -0.57 -0.24 1.15 0.00 0.00 0.00 179.25 179.64 1vwt h THR 87 N -0.14 1.27 0.00 0.00 2.02 -1.84 -2.30 112.91 111.93 1vwt h THR 87 Ca 0.16 -1.37 -0.07 0.00 0.77 0.00 0.00 66.41 65.90 1vwt h THR 87 Cb 0.37 1.21 -0.01 0.00 -1.74 0.00 0.00 68.15 67.98 1vwt h THR 87 CO -0.38 0.46 -0.32 -0.07 0.37 0.00 0.00 175.52 175.58 1vwt h LEU 88 N 0.72 0.00 -0.19 2.58 3.38 -1.79 -0.81 115.31 119.20 1vwt h LEU 88 Ca 0.09 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.03 1vwt h LEU 88 Cb 0.77 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.51 1vwt h LEU 88 CO 0.06 0.32 -0.01 -1.28 0.09 0.00 0.00 178.44 177.62 1vwt h SER 89 N 0.00 0.33 -0.47 -0.43 0.87 -0.56 -1.12 113.55 112.17 1vwt h SER 89 Ca -0.00 -0.33 0.03 0.00 -1.23 0.00 0.00 61.79 60.25 1vwt h SER 89 Cb 0.59 -0.09 -0.03 0.00 -0.44 0.00 0.00 62.40 62.42 1vwt h SER 89 CO 0.04 0.58 0.26 -0.33 -0.53 0.00 0.00 176.83 176.86 1vwt h GLU 90 N 0.08 0.51 -0.30 2.24 5.08 -0.93 -2.09 114.58 119.17 1vwt h GLU 90 Ca 0.05 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1vwt h GLU 90 Cb 0.42 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.54 1vwt h GLU 90 CO 0.01 0.34 0.20 1.25 -1.00 0.00 0.00 179.01 179.81 1vwt h LEU 91 N 0.53 0.35 -1.50 1.33 5.85 -1.02 -0.21 115.31 120.64 1vwt h LEU 91 Ca 0.19 -0.02 -0.05 0.00 0.84 0.00 0.00 57.88 58.84 1vwt h LEU 91 Cb 0.04 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 40.98 1vwt h LEU 91 CO -0.10 0.26 -0.25 0.45 -0.34 0.00 0.00 178.44 178.46 1vwt h HIS 92 N 0.41 0.00 0.00 1.25 3.86 -0.97 -1.71 115.15 117.99 1vwt h HIS 92 Ca 0.11 -0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.31 1vwt h HIS 92 Cb -0.04 -0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.43 1vwt h HIS 92 CO -0.05 0.25 -0.19 0.00 0.86 0.00 0.00 177.93 178.80 1vwt h ASP 94 N -1.00 0.56 0.00 0.00 3.32 -1.13 -3.21 116.42 114.96 1vwt h ASP 94 Ca -0.01 -0.29 -0.25 0.00 0.02 0.00 0.00 57.03 56.51 1vwt h ASP 94 Cb 0.25 -0.16 -0.04 0.00 0.22 0.00 0.00 39.33 39.60 1vwt h ASP 94 CO -0.01 0.97 -1.91 0.29 -1.72 0.00 0.00 179.24 176.86 1vwt n LYS 95 N -3.97 0.39 0.10 3.56 4.76 -0.72 -4.71 118.16 117.57 1vwt n LYS 95 Ca -0.03 0.10 0.07 0.00 -2.87 0.00 0.00 58.31 55.58 1vwt n LYS 95 Cb 0.58 -1.29 0.00 0.00 -1.84 0.00 0.00 35.03 32.48 1vwt n LYS 95 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 1vwt h LEU 96 N -0.09 0.00 -1.67 -0.35 3.38 -1.45 -3.49 115.31 111.64 1vwt h LEU 96 Ca -0.37 0.00 -0.39 0.00 0.09 0.00 0.00 57.88 57.21 1vwt h LEU 96 Cb 1.53 0.00 0.09 0.00 0.09 0.00 0.00 40.66 42.37 1vwt h LEU 96 CO -0.09 0.24 -0.80 1.41 0.09 0.00 0.00 178.44 179.30 1vwt n HIS 97 N -2.87 -2.05 -3.38 1.13 8.25 -0.16 -4.96 115.22 111.17 1vwt n HIS 97 Ca -0.02 0.88 -0.40 0.00 -0.26 0.00 0.00 57.72 57.92 1vwt n HIS 97 Cb 0.66 -4.62 -0.09 0.00 1.12 0.00 0.00 29.99 27.06 1vwt n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1vwt s VAL 98 N -3.54 5.16 0.05 1.59 1.01 -0.49 -5.03 120.40 119.15 1vwt s VAL 98 Ca 0.05 0.36 -0.32 0.00 0.00 0.00 0.00 61.98 62.08 1vwt s VAL 98 Cb -0.03 -3.76 -0.11 0.00 0.00 0.00 0.00 36.38 32.48 1vwt s VAL 98 CO 0.78 0.04 1.85 -0.67 0.00 0.00 0.00 175.10 177.10 1vwt n ASP 99 N 5.39 3.80 0.17 3.32 -0.08 -1.26 -4.78 116.55 123.10 1vwt n ASP 99 Ca -0.08 0.98 0.11 0.00 -1.51 0.00 0.00 54.79 54.28 1vwt n ASP 99 Cb 0.50 -1.48 0.56 0.00 2.34 0.00 0.00 41.12 43.04 1vwt n ASP 99 CO 0.00 0.00 0.00 -2.65 0.12 0.00 0.00 177.20 174.67 1vwt n PRO 100 N 6.06 0.13 0.27 -0.67 -0.02 -1.26 -1.27 135.00 138.24 1vwt n PRO 100 Ca 0.20 0.63 0.12 0.00 -2.02 0.00 0.00 63.50 62.43 1vwt n PRO 100 Cb 0.35 -2.00 0.77 0.00 -0.02 0.00 0.00 33.50 32.60 1vwt n PRO 100 CO 0.00 0.00 0.00 0.93 1.98 0.00 0.00 175.50 178.41 1vwt h GLU 101 N 0.00 0.00 -0.21 -0.52 4.39 -1.99 -1.47 114.58 114.78 1vwt h GLU 101 Ca 0.00 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.63 1vwt h GLU 101 Cb 0.11 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.74 1vwt h GLU 101 CO 0.00 0.06 -0.16 -0.91 -1.16 0.00 0.00 179.01 176.84 1vwt h ASN 102 N 0.00 0.34 -0.35 1.42 2.35 -1.56 -2.25 115.58 115.54 1vwt h ASN 102 Ca -0.00 -0.09 -0.10 0.00 -0.55 0.00 0.00 56.30 55.57 1vwt h ASN 102 Cb 0.13 -0.09 -0.02 0.00 0.05 0.00 0.00 38.32 38.39 1vwt h ASN 102 CO 0.01 0.53 -0.12 -0.26 -1.65 0.00 0.00 177.43 175.94 1vwt h PHE 103 N 0.33 0.87 -0.36 1.19 0.04 -1.44 -1.09 116.94 116.47 1vwt h PHE 103 Ca 0.06 -0.16 -0.06 0.00 2.80 0.00 0.00 57.97 60.61 1vwt h PHE 103 Cb 0.48 -0.22 -0.01 0.00 2.20 0.00 0.00 35.95 38.40 1vwt h PHE 103 CO 0.01 0.86 -0.02 0.00 -0.60 0.00 0.00 178.31 178.56 1vwt h ARG 104 N 0.71 0.66 -0.49 1.51 -0.00 -1.47 -0.74 114.38 114.57 1vwt h ARG 104 Ca 0.12 -0.22 -0.01 0.00 -0.50 0.00 0.00 59.98 59.37 1vwt h ARG 104 Cb 0.60 -0.05 -0.02 0.00 0.00 0.00 0.00 29.97 30.49 1vwt h ARG 104 CO 0.04 0.78 0.28 -0.07 0.00 0.00 0.00 179.97 181.00 1vwt h LEU 105 N 0.47 0.60 -0.97 3.04 3.38 -1.21 -2.03 115.31 118.59 1vwt h LEU 105 Ca 0.10 -0.08 -0.03 0.00 0.09 0.00 0.00 57.88 57.97 1vwt h LEU 105 Cb 0.50 -0.15 -0.04 0.00 0.09 0.00 0.00 40.66 41.06 1vwt h LEU 105 CO 0.02 0.50 0.39 0.25 0.09 0.00 0.00 178.44 179.69 1vwt h LEU 106 N 0.65 1.02 -0.76 1.67 5.85 -1.06 -1.35 115.31 121.33 1vwt h LEU 106 Ca 0.17 -0.11 0.03 0.00 0.84 0.00 0.00 57.88 58.81 1vwt h LEU 106 Cb 0.02 -0.26 -0.05 0.00 0.37 0.00 0.00 40.66 40.75 1vwt h LEU 106 CO -0.03 0.85 0.48 1.23 -0.34 0.00 0.00 178.44 180.63 1vwt h GLY 107 N 1.15 1.10 1.47 3.75 0.00 -0.61 0.14 103.07 110.07 1vwt h GLY 107 Ca 0.27 -0.36 -0.17 0.00 0.00 0.00 0.00 47.33 47.07 1vwt h GLY 107 CO -0.04 0.30 -0.62 3.43 0.00 0.00 0.00 176.54 179.61 1vwt h ASN 108 N 0.93 0.62 -0.15 0.19 2.35 -0.95 -2.42 115.58 116.16 1vwt h ASN 108 Ca 0.31 -0.36 -0.13 0.00 -0.55 0.00 0.00 56.30 55.57 1vwt h ASN 108 Cb 0.03 -0.18 -0.01 0.00 0.05 0.00 0.00 38.32 38.21 1vwt h ASN 108 CO -0.12 1.09 -0.34 0.58 -1.65 0.00 0.00 177.43 177.00 1vwt h VAL 109 N 0.40 1.29 -0.53 2.81 2.07 -0.89 -2.07 116.25 119.33 1vwt h VAL 109 Ca -0.01 -1.47 -0.01 0.00 0.82 0.00 0.00 66.70 66.03 1vwt h VAL 109 Cb 1.18 1.42 -0.02 0.00 -1.52 0.00 0.00 31.29 32.35 1vwt h VAL 109 CO 0.12 0.47 0.28 0.25 0.02 0.00 0.00 177.57 178.71 1vwt h LEU 110 N 0.55 0.66 -0.76 2.57 5.85 -0.61 -0.91 115.31 122.66 1vwt h LEU 110 Ca 0.06 -0.10 -0.01 0.00 0.84 0.00 0.00 57.88 58.67 1vwt h LEU 110 Cb 0.84 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 41.67 1vwt h LEU 110 CO 0.07 0.57 0.42 0.58 -0.34 0.00 0.00 178.44 179.74 1vwt h VAL 111 N 0.70 1.23 -0.79 1.05 2.07 -1.21 -0.54 116.25 118.76 1vwt h VAL 111 Ca 0.18 -0.57 -0.04 0.00 0.82 0.00 0.00 66.70 67.10 1vwt h VAL 111 Cb 0.06 0.21 -0.04 0.00 -1.52 0.00 0.00 31.29 30.01 1vwt h VAL 111 CO -0.03 0.25 0.34 0.00 0.02 0.00 0.00 177.57 178.16 1vwt h VAL 113 N 1.14 1.25 -0.33 0.00 2.07 -0.55 -0.56 116.25 119.26 1vwt h VAL 113 Ca 0.27 -0.89 -0.05 0.00 0.82 0.00 0.00 66.70 66.85 1vwt h VAL 113 Cb 0.18 0.70 -0.02 0.00 -1.52 0.00 0.00 31.29 30.63 1vwt h VAL 113 CO -0.03 0.33 -0.01 -0.07 0.02 0.00 0.00 177.57 177.81 1vwt h LEU 114 N 0.85 0.49 -0.29 2.57 3.38 -0.83 0.16 115.31 121.64 1vwt h LEU 114 Ca 0.19 -0.09 -0.12 0.00 0.09 0.00 0.00 57.88 57.95 1vwt h LEU 114 Cb 0.34 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 40.96 1vwt h LEU 114 CO 0.00 0.56 -0.27 0.00 0.09 0.00 0.00 178.44 178.82 1vwt h ALA 115 N 1.50 0.43 -0.62 1.53 0.00 -0.92 0.83 119.26 122.00 1vwt h ALA 115 Ca 0.11 -0.39 -0.05 0.00 0.00 0.00 0.00 54.91 54.57 1vwt h ALA 115 Cb 0.34 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 1vwt h ALA 115 CO 0.01 0.43 0.19 1.25 0.00 0.00 0.00 179.25 181.12 1vwt h HIS 116 N 0.44 1.01 -0.30 0.00 -0.00 -0.68 0.36 115.15 115.99 1vwt h HIS 116 Ca 0.05 -0.11 -0.09 0.00 -0.00 0.00 0.00 60.37 60.22 1vwt h HIS 116 Cb 0.84 -0.29 -0.01 0.00 -0.00 0.00 0.00 27.41 27.95 1vwt h HIS 116 CO 0.07 0.84 -0.16 1.25 -0.00 0.00 0.00 177.93 179.93 1vwt h HIS 117 N 0.90 0.74 -0.01 5.26 6.17 -0.57 -3.34 115.15 124.29 1vwt h HIS 117 Ca 0.20 -0.19 0.00 0.00 0.71 0.00 0.00 60.37 61.09 1vwt h HIS 117 Cb 0.31 -0.17 0.00 0.00 2.52 0.00 0.00 27.41 30.07 1vwt h HIS 117 CO 0.02 0.88 -0.48 1.19 0.71 0.00 0.00 177.93 180.24 1vwt n PHE 118 N -4.38 0.00 -0.61 5.26 3.72 0.27 -5.06 117.46 116.67 1vwt n PHE 118 Ca -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.37 1vwt n PHE 118 Cb 0.39 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.93 1vwt n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1vwt n GLY 119 N 1.37 2.90 0.27 1.37 0.00 0.11 -1.84 105.19 109.37 1vwt n GLY 119 Ca 0.08 -0.11 0.15 0.00 0.00 0.00 0.00 46.02 46.15 1vwt n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1vwt h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.97 0.11 116.57 118.42 1vwt h LYS 120 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1vwt h LYS 120 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 1vwt h LYS 120 CO 0.00 0.00 0.00 1.49 -2.00 0.00 0.00 179.45 178.94 1vwt h GLU 121 N 0.00 0.00 -3.68 0.07 4.81 -1.76 -3.33 114.58 110.69 1vwt h GLU 121 Ca 0.00 0.00 -0.75 0.00 -0.13 0.00 0.00 59.36 58.48 1vwt h GLU 121 Cb 0.30 0.00 -0.14 0.00 0.63 0.00 0.00 28.75 29.54 1vwt h GLU 121 CO 0.00 0.00 2.14 0.34 -0.73 0.00 0.00 179.01 180.76 1vwt n PHE 122 N -3.00 3.17 -1.11 0.92 7.35 0.03 -4.95 117.46 119.87 1vwt n PHE 122 Ca 0.02 -2.85 -0.30 0.00 -0.76 0.00 0.00 57.45 53.56 1vwt n PHE 122 Cb 0.40 -2.06 0.13 0.00 0.35 0.00 0.00 39.48 38.30 1vwt n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1vwt s THR 123 N 0.90 2.83 0.24 -2.13 -4.23 -1.25 -4.69 115.64 107.30 1vwt s THR 123 Ca 0.41 0.27 -0.05 0.00 -1.18 0.00 0.00 61.69 61.14 1vwt s THR 123 Cb 0.09 -2.65 0.20 0.00 1.34 0.00 0.00 72.50 71.48 1vwt s THR 123 CO -0.01 -0.35 1.76 -0.65 -0.54 0.00 0.00 174.62 174.83 1vwt h PRO 124 N -1.47 0.52 -0.34 3.99 0.11 -1.93 0.14 132.00 133.03 1vwt h PRO 124 Ca -0.46 -0.03 -0.08 0.00 0.11 0.00 0.00 66.00 65.53 1vwt h PRO 124 Cb 1.26 -0.12 -0.02 0.00 0.11 0.00 0.00 31.00 32.23 1vwt h PRO 124 CO 0.51 0.35 -0.14 -1.35 -0.21 0.00 0.00 178.00 177.16 1vwt h PRO 125 N 0.54 0.59 -0.44 1.05 0.11 -1.99 -0.53 132.00 131.33 1vwt h PRO 125 Ca 0.39 -0.19 -0.10 0.00 0.11 0.00 0.00 66.00 66.22 1vwt h PRO 125 Cb 0.50 -0.05 -0.01 0.00 0.11 0.00 0.00 31.00 31.55 1vwt h PRO 125 CO -0.33 0.71 -0.10 0.28 -0.21 0.00 0.00 178.00 178.35 1vwt h VAL 126 N 0.54 1.27 -0.40 3.15 2.07 -1.60 -2.29 116.25 118.99 1vwt h VAL 126 Ca 0.09 -1.21 -0.00 0.00 0.82 0.00 0.00 66.70 66.40 1vwt h VAL 126 Cb 0.55 1.15 -0.02 0.00 -1.52 0.00 0.00 31.29 31.45 1vwt h VAL 126 CO 0.03 0.41 0.24 -0.61 0.02 0.00 0.00 177.57 177.67 1vwt h GLN 127 N 0.68 0.54 -0.84 1.57 4.15 -0.36 -1.83 115.11 119.02 1vwt h GLN 127 Ca 0.11 -0.05 0.10 0.00 0.77 0.00 0.00 58.65 59.58 1vwt h GLN 127 Cb 0.64 -0.11 -0.07 0.00 0.21 0.00 0.00 27.48 28.14 1vwt h GLN 127 CO 0.04 0.40 0.49 0.00 -1.93 0.00 0.00 178.83 177.83 1vwt h ALA 128 N 1.11 1.21 -0.55 3.38 0.00 -0.95 0.17 119.26 123.62 1vwt h ALA 128 Ca 0.14 0.03 -0.04 0.00 0.00 0.00 0.00 54.91 55.05 1vwt h ALA 128 Cb 0.00 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 1vwt h ALA 128 CO -0.03 0.11 0.19 0.00 0.00 0.00 0.00 179.25 179.53 1vwt h ALA 129 N 1.46 0.71 -0.06 0.00 0.00 -0.95 -2.58 119.26 117.84 1vwt h ALA 129 Ca 0.41 -0.18 -0.10 0.00 0.00 0.00 0.00 54.91 55.04 1vwt h ALA 129 Cb 0.37 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1vwt h ALA 129 CO -0.25 0.35 -0.42 1.88 0.00 0.00 0.00 179.25 180.81 1vwt h TYR 130 N 0.75 0.17 -0.80 0.00 0.05 -0.46 -2.43 116.97 114.25 1vwt h TYR 130 Ca 0.18 -0.04 -0.04 0.00 0.05 0.00 0.00 58.73 58.87 1vwt h TYR 130 Cb 0.25 -0.04 -0.04 0.00 1.01 0.00 0.00 36.73 37.91 1vwt h TYR 130 CO 0.01 0.55 0.33 1.96 -1.05 0.00 0.00 178.16 179.96 1vwt h GLN 131 N 0.12 1.20 -0.52 4.88 1.08 -0.41 0.30 115.11 121.75 1vwt h GLN 131 Ca 0.01 -0.21 -0.04 0.00 -1.45 0.00 0.00 58.65 56.96 1vwt h GLN 131 Cb 0.80 -0.20 -0.02 0.00 -0.05 0.00 0.00 27.48 28.01 1vwt h GLN 131 CO 0.06 0.96 0.17 0.87 -0.95 0.00 0.00 178.83 179.94 1vwt h LYS 132 N 1.17 0.80 -0.02 1.46 1.57 -1.19 -1.58 116.57 118.79 1vwt h LYS 132 Ca 0.27 -0.17 -0.00 0.00 -1.87 0.00 0.00 60.65 58.88 1vwt h LYS 132 Cb 0.21 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.40 1vwt h LYS 132 CO -0.02 0.74 0.01 0.28 -0.57 0.00 0.00 179.45 179.88 1vwt h VAL 133 N 0.70 1.09 -0.10 0.50 2.07 -0.92 0.96 116.25 120.56 1vwt h VAL 133 Ca 0.17 -0.27 -0.08 0.00 0.82 0.00 0.00 66.70 67.34 1vwt h VAL 133 Cb 0.27 1.24 -0.01 0.00 -1.52 0.00 0.00 31.29 31.26 1vwt h VAL 133 CO -0.01 0.07 -0.30 -0.37 0.02 0.00 0.00 177.57 176.99 1vwt h VAL 134 N -0.08 1.25 -0.31 2.57 -1.51 -0.91 -0.09 116.25 117.16 1vwt h VAL 134 Ca 0.01 -1.20 -0.18 0.00 -1.23 0.00 0.00 66.70 64.09 1vwt h VAL 134 Cb 0.11 1.51 -0.00 0.00 -2.13 0.00 0.00 31.29 30.78 1vwt h VAL 134 CO -0.00 0.36 -0.51 0.00 -1.23 0.00 0.00 177.57 176.19 1vwt h ALA 135 N 1.53 0.50 -0.65 5.19 0.00 -1.12 -1.55 119.26 123.16 1vwt h ALA 135 Ca 0.02 -0.50 -0.03 0.00 0.00 0.00 0.00 54.91 54.40 1vwt h ALA 135 Cb 0.62 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.29 1vwt h ALA 135 CO 0.05 0.68 0.29 0.78 0.00 0.00 0.00 179.25 181.04 1vwt h GLY 136 N 0.72 1.02 0.90 0.00 0.00 -0.34 -1.20 103.07 104.15 1vwt h GLY 136 Ca 0.03 -0.53 -0.06 0.00 0.00 0.00 0.00 47.33 46.77 1vwt h GLY 136 CO 0.12 0.50 -0.02 -2.08 0.00 0.00 0.00 176.54 175.05 1vwt h VAL 137 N 0.90 1.27 -0.88 4.60 2.07 -0.95 -1.35 116.25 121.92 1vwt h VAL 137 Ca 0.22 -1.00 -0.00 0.00 0.82 0.00 0.00 66.70 66.73 1vwt h VAL 137 Cb 0.16 1.29 -0.04 0.00 -1.52 0.00 0.00 31.29 31.17 1vwt h VAL 137 CO -0.02 0.33 0.53 0.00 0.02 0.00 0.00 177.57 178.43 1vwt h ALA 138 N 0.83 1.29 -0.49 1.67 0.00 -1.13 -0.94 119.26 120.49 1vwt h ALA 138 Ca 0.09 -0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.82 1vwt h ALA 138 Cb 0.48 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 1vwt h ALA 138 CO 0.02 0.61 -0.02 -0.91 0.00 0.00 0.00 179.25 178.95 1vwt h ASN 139 N 1.21 0.87 -0.33 0.00 2.35 -1.06 -2.30 115.58 116.31 1vwt h ASN 139 Ca 0.32 -0.32 -0.07 0.00 -0.55 0.00 0.00 56.30 55.68 1vwt h ASN 139 Cb -0.06 -0.23 -0.02 0.00 0.05 0.00 0.00 38.32 38.05 1vwt h ASN 139 CO -0.06 0.98 -0.01 0.00 -1.65 0.00 0.00 177.43 176.69 1vwt h ALA 140 N 0.92 1.19 0.00 -0.83 0.00 -0.67 -1.20 119.26 118.67 1vwt h ALA 140 Ca 0.14 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1vwt h ALA 140 Cb 0.55 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.16 1vwt h ALA 140 CO 0.03 0.53 0.00 -0.07 0.00 0.00 0.00 179.25 179.74 1vwt h LEU 141 N 0.65 0.00 0.00 0.00 3.38 -1.02 -3.13 115.31 115.20 1vwt h LEU 141 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1vwt h LEU 141 Cb 0.42 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.17 1vwt h LEU 141 CO 0.02 0.00 -1.03 0.00 0.09 0.00 0.00 178.44 177.52 1vwt n ALA 142 N -2.05 4.44 -0.18 1.53 0.00 -0.88 -4.45 120.51 118.92 1vwt n ALA 142 Ca 0.03 -0.56 0.14 0.00 0.00 0.00 0.00 53.44 53.05 1vwt n ALA 142 Cb 0.42 -0.81 0.47 0.00 0.00 0.00 0.00 19.45 19.53 1vwt n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1vwt h HIS 143 N 0.00 0.55 -0.38 0.00 6.17 -1.17 -2.51 115.15 117.82 1vwt h HIS 143 Ca 0.00 0.02 0.00 0.00 0.71 0.00 0.00 60.37 61.10 1vwt h HIS 143 Cb 0.55 -0.18 0.00 0.00 2.52 0.00 0.00 27.41 30.30 1vwt h HIS 143 CO 0.00 0.22 0.00 1.63 0.71 0.00 0.00 177.93 180.49 1vwt n LYS 144 N -4.49 2.26 -2.09 5.26 4.76 -1.26 -4.95 118.16 117.64 1vwt n LYS 144 Ca 0.14 -1.91 -0.39 0.00 -2.87 0.00 0.00 58.31 53.28 1vwt n LYS 144 Cb 0.49 -1.46 -0.00 0.00 -1.84 0.00 0.00 35.03 32.21 1vwt n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1vwt s TYR 145 N -1.51 2.79 0.00 2.13 1.51 -0.95 -4.80 117.35 116.52 1vwt s TYR 145 Ca 0.37 1.45 0.00 0.00 -1.01 0.00 0.00 57.07 57.88 1vwt s TYR 145 Cb 0.21 -3.58 0.00 0.00 -0.11 0.00 0.00 41.96 38.47 1vwt s TYR 145 CO 0.29 -1.97 0.00 -2.39 -1.11 0.00 0.00 175.55 170.37