============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. HIS 15 0.900 -48.593 122.309 36.826 -99.200 -91.000 TYR 38 0.840 -47.488 114.473 52.748 -99.200 -91.000 HIS 40 0.900 -49.910 121.118 51.614 -99.200 -91.000 HIS 52 0.900 -57.585 118.739 37.793 -99.200 -91.000 PHE 57 1.000 -57.617 110.443 46.692 -99.200 -91.000 TRP 80 1.040 -49.699 103.579 55.610 -99.200 -91.000 TRP6 80 1.020 -50.256 104.408 53.467 -99.200 -91.000 TRP 82 1.040 -55.136 98.281 59.888 -99.200 -91.000 TRP6 82 1.020 -56.093 96.234 60.577 -99.200 -91.000 PHE 88 1.000 -60.559 94.762 62.071 -99.200 -91.000 HIS 105 0.900 -52.058 94.646 62.397 -99.200 -91.000 HIS 116 0.900 -64.218 91.526 47.917 -99.200 -91.000 HIS 128 0.900 -35.255 94.122 60.306 -99.200 -91.000 TRP 137 1.040 -42.266 88.109 53.932 -99.200 -91.000 TRP6 137 1.020 -40.347 88.247 52.560 -99.200 -91.000 PHE 141 1.000 -46.542 86.166 51.604 -99.200 -91.000 HIS 149 0.900 -62.865 85.931 55.486 -99.200 -91.000 PHE 156 1.000 -48.513 98.705 51.622 -99.200 -91.000 HIS 158 0.900 -42.751 104.692 52.546 -99.200 -91.000 PHE 173 1.000 -42.963 94.530 46.919 -99.200 -91.000 HIS 183 0.900 -47.646 79.703 50.616 -99.200 -91.000 HIS 191 0.900 -49.270 99.958 46.673 -99.200 -91.000 PHE 198 1.000 -44.504 108.716 39.623 -99.200 -91.000 HIS 205 0.900 -42.931 104.784 37.274 -99.200 -91.000 PHE 215 1.000 -50.439 113.297 44.003 -99.200 -91.000 TYR 216 0.840 -49.624 117.188 49.578 -99.200 -91.000 HIS 226 0.900 -38.851 115.709 38.915 -99.200 -91.000 TRP 234 1.040 -47.125 129.650 58.850 -99.200 -91.000 TRP6 234 1.020 -45.412 128.933 60.303 -99.200 -91.000 PHE 250 1.000 -36.966 152.614 62.503 -99.200 -91.000 TYR 258 0.840 -43.289 128.418 72.842 -99.200 -91.000 HIS 265 0.900 -33.889 124.462 70.428 -99.200 -91.000 PHE 270 1.000 -37.352 132.341 60.734 -99.200 -91.000 TYR 279 0.840 -37.294 143.670 55.849 -99.200 -91.000 PHE 290 1.000 -41.184 135.187 63.603 -99.200 -91.000 HIS 299 0.900 -36.208 148.547 51.200 -99.200 -91.000 PHE 310 1.000 -43.759 127.076 54.699 -99.200 -91.000 HIS 315 0.900 -35.596 132.961 51.649 -99.200 -91.000 PHE 320 1.000 -39.000 128.160 57.872 -99.200 -91.000 TYR 329 0.840 -41.051 114.188 52.474 -99.200 -91.000 TYR 343 0.840 -58.661 125.193 51.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dy3D1 MET 1 HA -0.01 -0.09 0.21 -0.75 4.52 3.88 2dy3D1 MET 1 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.11 2dy3D1 MET 1 HB3 -0.01 -0.03 0.02 -0.04 2.03 1.97 2dy3D1 MET 1 HG2 -0.01 -0.01 -0.03 -0.04 2.63 2.53 2dy3D1 MET 1 HG3 -0.01 -0.02 -0.06 -0.04 2.56 2.43 2dy3D1 MET 1 HE3 -0.02 -0.01 -0.09 -0.04 2.10 1.94 2dy3D1 ASN 2 H -0.01 0.11 0.09 -0.55 8.53 8.17 2dy3D1 ASN 2 HA -0.01 0.15 0.87 -0.75 4.76 5.01 2dy3D1 ASN 2 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.86 2dy3D1 ASN 2 HB3 -0.00 0.04 0.10 -0.04 2.79 2.89 2dy3D1 ASN 2 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 2dy3D1 ASN 2 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.67 2dy3D1 LEU 3 H -0.02 0.17 0.21 -0.55 8.37 8.19 2dy3D1 LEU 3 HA -0.04 0.13 0.63 -0.75 4.35 4.32 2dy3D1 LEU 3 HB2 -0.03 0.03 0.15 -0.04 1.64 1.74 2dy3D1 LEU 3 HB3 -0.05 0.04 0.23 -0.04 1.64 1.82 2dy3D1 LEU 3 HG -0.02 0.02 0.07 -0.04 1.64 1.66 2dy3D1 LEU 3 HD13 -0.03 -0.01 0.06 -0.04 0.93 0.91 2dy3D1 LEU 3 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.80 2dy3D1 LEU 4 H -0.00 0.11 -0.09 -0.55 8.37 7.84 2dy3D1 LEU 4 HA -0.03 0.26 1.02 -0.75 4.35 4.85 2dy3D1 LEU 4 HB2 -0.01 0.13 -0.11 -0.04 1.64 1.61 2dy3D1 LEU 4 HB3 0.05 -0.02 0.03 -0.04 1.64 1.66 2dy3D1 LEU 4 HG 0.29 -0.04 -0.18 -0.04 1.64 1.67 2dy3D1 LEU 4 HD13 -0.20 0.04 -0.11 -0.04 0.93 0.62 2dy3D1 LEU 4 HD23 0.18 0.03 0.03 -0.04 0.89 1.09 2dy3D1 THR 5 H 0.04 0.70 0.35 -0.55 8.28 8.83 2dy3D1 THR 5 HA 0.06 0.03 0.97 -0.75 4.39 4.71 2dy3D1 THR 5 HB -0.02 0.18 0.16 -0.04 4.32 4.60 2dy3D1 THR 5 HG23 -0.00 -0.03 -0.30 -0.04 1.22 0.85 2dy3D1 THR 6 H -0.02 0.51 0.26 -0.55 8.28 8.48 2dy3D1 THR 6 HA 0.02 0.33 1.23 -0.75 4.39 5.21 2dy3D1 THR 6 HB -0.14 -0.01 -0.00 -0.04 4.32 4.12 2dy3D1 THR 6 HG23 -0.23 0.01 -0.09 -0.04 1.22 0.86 2dy3D1 LYS 7 H -0.05 0.63 0.39 -0.55 8.42 8.84 2dy3D1 LYS 7 HA -0.06 0.26 0.96 -0.75 4.32 4.72 2dy3D1 LYS 7 HB2 -0.02 0.03 0.03 -0.04 1.87 1.87 2dy3D1 LYS 7 HB3 -0.02 -0.08 0.21 -0.04 1.79 1.87 2dy3D1 LYS 7 HG2 0.02 -0.07 -0.23 -0.04 1.46 1.13 2dy3D1 LYS 7 HG3 -0.00 0.04 -0.05 -0.04 1.46 1.41 2dy3D1 LYS 7 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2dy3D1 LYS 7 HD3 -0.00 0.05 -0.06 -0.04 1.68 1.62 2dy3D1 LYS 7 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2dy3D1 LYS 7 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.87 2dy3D1 ILE 8 H -0.07 0.76 0.41 -0.55 8.25 8.79 2dy3D1 ILE 8 HA 0.08 0.37 1.09 -0.75 4.18 4.96 2dy3D1 ILE 8 HB 0.10 -0.12 0.20 -0.04 1.89 2.04 2dy3D1 ILE 8 HG12 -0.20 0.02 -0.11 -0.04 1.49 1.16 2dy3D1 ILE 8 HG13 -0.11 0.16 0.01 -0.04 1.21 1.23 2dy3D1 ILE 8 HG23 0.30 0.02 -0.11 -0.04 0.93 1.09 2dy3D1 ILE 8 HD13 -0.11 0.02 -0.13 -0.04 0.88 0.62 2dy3D1 ASP 9 H 0.12 0.86 0.32 -0.55 8.40 9.15 2dy3D1 ASP 9 HA 0.09 -0.12 0.69 -0.75 4.63 4.53 2dy3D1 ASP 9 HB2 0.07 0.11 0.15 -0.04 2.71 3.00 2dy3D1 ASP 9 HB3 0.10 0.08 0.35 -0.04 2.70 3.18 2dy3D1 LEU 10 H 0.12 0.20 0.28 -0.55 8.37 8.43 2dy3D1 LEU 10 HA 0.11 0.12 0.43 -0.75 4.35 4.26 2dy3D1 LEU 10 HB2 0.07 0.01 0.10 -0.04 1.64 1.78 2dy3D1 LEU 10 HB3 0.05 0.06 0.05 -0.04 1.64 1.76 2dy3D1 LEU 10 HG 0.20 0.03 0.08 -0.04 1.64 1.92 2dy3D1 LEU 10 HD13 -0.07 0.03 -0.01 -0.04 0.93 0.84 2dy3D1 LEU 10 HD23 0.11 0.02 -0.13 -0.04 0.89 0.85 2dy3D1 ASP 11 H 0.05 0.10 -0.09 -0.55 8.40 7.92 2dy3D1 ASP 11 HA 0.00 0.13 0.48 -0.75 4.63 4.49 2dy3D1 ASP 11 HB2 0.03 -0.03 0.07 -0.04 2.71 2.74 2dy3D1 ASP 11 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 2dy3D1 ALA 12 H 0.05 0.10 -0.32 -0.55 8.40 7.68 2dy3D1 ALA 12 HA 0.06 0.05 0.43 -0.75 4.34 4.12 2dy3D1 ALA 12 HB3 0.07 0.09 0.03 -0.04 1.41 1.57 2dy3D1 ILE 13 H 0.07 0.22 -0.25 -0.55 8.25 7.73 2dy3D1 ILE 13 HA 0.03 0.21 0.47 -0.75 4.18 4.14 2dy3D1 ILE 13 HB 0.06 0.10 0.18 -0.04 1.89 2.19 2dy3D1 ILE 13 HG12 0.08 0.07 0.03 -0.04 1.49 1.63 2dy3D1 ILE 13 HG13 0.13 0.12 0.07 -0.04 1.21 1.49 2dy3D1 ILE 13 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 2dy3D1 ILE 13 HD13 0.20 -0.03 -0.09 -0.04 0.88 0.91 2dy3D1 ALA 14 H -0.04 0.48 -0.11 -0.55 8.40 8.19 2dy3D1 ALA 14 HA -0.25 0.07 0.36 -0.75 4.34 3.76 2dy3D1 ALA 14 HB3 -0.56 0.02 0.10 -0.04 1.41 0.93 2dy3D1 HIS 15 H 0.03 0.52 -0.22 -0.55 8.41 8.20 2dy3D1 HIS 15 HA -0.07 0.00 0.43 -0.75 4.63 4.24 2dy3D1 HIS 15 HB2 -0.04 -0.01 0.13 -0.04 3.26 3.30 2dy3D1 HIS 15 HB3 -0.03 0.14 0.25 -0.04 3.20 3.52 2dy3D1 HIS 15 HD2 -0.02 -0.10 -0.02 -0.04 6.97 6.79 2dy3D1 HIS 15 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.66 2dy3D1 ASN 16 H 0.01 0.69 -0.05 -0.55 8.53 8.63 2dy3D1 ASN 16 HA -0.23 -0.06 0.38 -0.75 4.76 4.10 2dy3D1 ASN 16 HB2 -0.06 0.23 0.26 -0.04 2.88 3.26 2dy3D1 ASN 16 HB3 -0.19 -0.08 0.08 -0.04 2.79 2.55 2dy3D1 ASN 16 HD21 0.06 0.30 -0.18 -0.04 7.03 7.16 2dy3D1 ASN 16 HD22 -0.01 0.38 -0.11 -0.04 7.74 7.96 2dy3D1 THR 17 H -0.06 0.54 -0.29 -0.55 8.28 7.92 2dy3D1 THR 17 HA -0.08 -0.09 0.37 -0.75 4.39 3.84 2dy3D1 THR 17 HB 0.02 0.20 0.20 -0.04 4.32 4.71 2dy3D1 THR 17 HG23 0.15 0.03 -0.12 -0.04 1.22 1.24 2dy3D1 ARG 18 H -0.10 0.49 -0.07 -0.55 8.46 8.22 2dy3D1 ARG 18 HA -0.01 0.09 0.45 -0.75 4.34 4.11 2dy3D1 ARG 18 HB2 -0.14 0.14 0.23 -0.04 1.90 2.08 2dy3D1 ARG 18 HB3 -0.04 -0.08 0.04 -0.04 1.80 1.67 2dy3D1 ARG 18 HG2 -0.02 0.22 0.12 -0.04 1.67 1.94 2dy3D1 ARG 18 HG3 0.05 -0.09 0.04 -0.04 1.67 1.63 2dy3D1 ARG 18 HD2 0.05 -0.06 0.07 -0.04 3.22 3.23 2dy3D1 ARG 18 HD3 0.09 0.15 0.07 -0.04 3.22 3.48 2dy3D1 VAL 19 H -0.26 0.53 -0.12 -0.55 8.24 7.83 2dy3D1 VAL 19 HA -0.11 0.00 0.39 -0.75 4.13 3.66 2dy3D1 VAL 19 HB -0.23 0.15 0.11 -0.04 2.12 2.10 2dy3D1 VAL 19 HG13 -0.07 -0.05 -0.20 -0.04 0.97 0.61 2dy3D1 VAL 19 HG23 -0.32 0.04 -0.02 -0.04 0.95 0.61 2dy3D1 LEU 20 H -0.20 0.59 -0.12 -0.55 8.37 8.09 2dy3D1 LEU 20 HA 0.06 -0.03 0.34 -0.75 4.35 3.96 2dy3D1 LEU 20 HB2 -0.43 0.16 0.07 -0.04 1.64 1.40 2dy3D1 LEU 20 HB3 -0.32 -0.04 -0.10 -0.04 1.64 1.14 2dy3D1 LEU 20 HG -0.85 -0.12 -0.16 -0.04 1.64 0.47 2dy3D1 LEU 20 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.79 2dy3D1 LEU 20 HD23 -0.39 0.01 -0.12 -0.04 0.89 0.35 2dy3D1 LYS 21 H -0.07 0.72 -0.14 -0.55 8.42 8.37 2dy3D1 LYS 21 HA -0.03 0.00 0.38 -0.75 4.32 3.92 2dy3D1 LYS 21 HB2 -0.01 0.06 0.10 -0.04 1.87 1.98 2dy3D1 LYS 21 HB3 -0.01 0.06 0.18 -0.04 1.79 1.97 2dy3D1 LYS 21 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 2dy3D1 LYS 21 HG3 -0.00 -0.03 -0.14 -0.04 1.46 1.25 2dy3D1 LYS 21 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.62 2dy3D1 LYS 21 HD3 -0.02 -0.04 -0.08 -0.04 1.68 1.50 2dy3D1 LYS 21 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.93 2dy3D1 LYS 21 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2dy3D1 GLN 22 H -0.02 0.63 -0.09 -0.55 8.47 8.44 2dy3D1 GLN 22 HA 0.01 0.02 0.46 -0.75 4.36 4.09 2dy3D1 GLN 22 HB2 -0.02 0.09 0.17 -0.04 2.15 2.35 2dy3D1 GLN 22 HB3 -0.00 -0.10 0.05 -0.04 2.02 1.93 2dy3D1 GLN 22 HG2 -0.00 -0.07 0.04 -0.04 2.40 2.33 2dy3D1 GLN 22 HG3 -0.02 0.31 0.14 -0.04 2.39 2.78 2dy3D1 GLN 22 HE21 -0.00 -0.07 -0.05 -0.04 6.97 6.81 2dy3D1 GLN 22 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 2dy3D1 MET 23 H 0.02 0.50 -0.17 -0.55 8.47 8.28 2dy3D1 MET 23 HA 0.01 -0.01 0.42 -0.75 4.52 4.18 2dy3D1 MET 23 HB2 0.09 0.07 0.10 -0.04 2.15 2.37 2dy3D1 MET 23 HB3 -0.23 -0.06 -0.02 -0.04 2.03 1.68 2dy3D1 MET 23 HG2 -0.05 -0.06 0.01 -0.04 2.63 2.50 2dy3D1 MET 23 HG3 -0.03 0.22 0.06 -0.04 2.56 2.77 2dy3D1 MET 23 HE3 -0.09 0.00 -0.01 -0.04 2.10 1.96 2dy3D1 ALA 24 H 0.14 0.45 -0.33 -0.55 8.40 8.11 2dy3D1 ALA 24 HA 0.25 -0.08 0.35 -0.75 4.34 4.10 2dy3D1 ALA 24 HB3 -0.02 0.04 -0.05 -0.04 1.41 1.34 2dy3D1 GLY 25 H 0.06 0.30 -0.42 -0.55 8.43 7.82 2dy3D1 GLY 25 HA2 0.04 -0.01 0.30 -0.51 4.01 3.83 2dy3D1 GLY 25 HA3 0.07 -0.01 0.41 -0.51 4.01 3.97 2dy3D1 PRO 26 HA 0.02 0.07 0.52 -0.51 4.44 4.54 2dy3D1 PRO 26 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 2dy3D1 PRO 26 HB3 0.02 -0.05 0.10 -0.04 2.02 2.04 2dy3D1 PRO 26 HG2 0.06 0.09 0.04 -0.04 2.03 2.18 2dy3D1 PRO 26 HG3 0.04 -0.05 0.07 -0.04 2.03 2.05 2dy3D1 PRO 26 HD2 0.08 0.20 0.30 -0.04 3.68 4.22 2dy3D1 PRO 26 HD3 0.04 0.02 0.19 -0.04 3.65 3.86 2dy3D1 ALA 27 H 0.06 0.34 -0.08 -0.55 8.40 8.18 2dy3D1 ALA 27 HA 0.03 0.06 0.44 -0.75 4.34 4.11 2dy3D1 ALA 27 HB3 0.05 -0.00 -0.09 -0.04 1.41 1.33 2dy3D1 LYS 28 H -0.02 0.65 0.34 -0.55 8.42 8.84 2dy3D1 LYS 28 HA -0.05 0.10 0.52 -0.75 4.32 4.14 2dy3D1 LYS 28 HB2 -0.06 -0.05 0.16 -0.04 1.87 1.88 2dy3D1 LYS 28 HB3 -0.08 -0.10 -0.01 -0.04 1.79 1.56 2dy3D1 LYS 28 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.45 2dy3D1 LYS 28 HG3 -0.02 0.15 0.17 -0.04 1.46 1.72 2dy3D1 LYS 28 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 2dy3D1 LYS 28 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 2dy3D1 LYS 28 HE2 -0.06 -0.06 -0.13 -0.04 2.99 2.69 2dy3D1 LYS 28 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.92 2dy3D1 LEU 29 H -0.10 0.15 0.19 -0.55 8.37 8.06 2dy3D1 LEU 29 HA -0.20 0.21 0.97 -0.75 4.35 4.58 2dy3D1 LEU 29 HB2 -0.12 0.17 -0.06 -0.04 1.64 1.59 2dy3D1 LEU 29 HB3 -0.10 -0.05 0.17 -0.04 1.64 1.62 2dy3D1 LEU 29 HG -0.04 0.04 -0.19 -0.04 1.64 1.41 2dy3D1 LEU 29 HD13 0.16 -0.04 -0.45 -0.04 0.93 0.56 2dy3D1 LEU 29 HD23 -0.29 0.02 -0.17 -0.04 0.89 0.40 2dy3D1 MET 30 H -0.20 0.87 0.25 -0.55 8.47 8.85 2dy3D1 MET 30 HA -0.26 0.15 0.71 -0.75 4.52 4.37 2dy3D1 MET 30 HB2 -0.24 -0.00 -0.23 -0.04 2.15 1.64 2dy3D1 MET 30 HB3 -0.21 0.07 -0.00 -0.04 2.03 1.85 2dy3D1 MET 30 HG2 -0.07 -0.08 -0.63 -0.04 2.63 1.82 2dy3D1 MET 30 HG3 -0.13 -0.03 -0.64 -0.04 2.56 1.72 2dy3D1 MET 30 HE3 -0.12 0.04 -0.32 -0.04 2.10 1.66 2dy3D1 ALA 31 H -0.52 0.58 0.22 -0.55 8.40 8.14 2dy3D1 ALA 31 HA -0.34 0.25 0.71 -0.75 4.34 4.20 2dy3D1 ALA 31 HB3 -1.06 0.01 0.03 -0.04 1.41 0.35 2dy3D1 VAL 32 H -0.08 0.53 0.24 -0.55 8.24 8.38 2dy3D1 VAL 32 HA 0.14 0.19 0.83 -0.75 4.13 4.54 2dy3D1 VAL 32 HB 0.19 -0.15 0.04 -0.04 2.12 2.15 2dy3D1 VAL 32 HG13 0.46 -0.04 -0.15 -0.04 0.97 1.19 2dy3D1 VAL 32 HG23 0.20 0.05 -0.31 -0.04 0.95 0.86 2dy3D1 VAL 33 H 0.12 0.55 0.25 -0.55 8.24 8.60 2dy3D1 VAL 33 HA 0.20 0.23 0.92 -0.75 4.13 4.73 2dy3D1 VAL 33 HB 0.07 -0.14 0.15 -0.04 2.12 2.16 2dy3D1 VAL 33 HG13 0.08 0.04 -0.30 -0.04 0.97 0.74 2dy3D1 VAL 33 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 2dy3D1 LYS 34 H 0.23 0.19 -0.01 -0.55 8.42 8.27 2dy3D1 LYS 34 HA 0.02 0.01 0.53 -0.75 4.32 4.12 2dy3D1 LYS 34 HB2 0.04 -0.08 0.18 -0.04 1.87 1.96 2dy3D1 LYS 34 HB3 0.02 -0.03 0.17 -0.04 1.79 1.91 2dy3D1 LYS 34 HG2 0.41 0.02 -0.06 -0.04 1.46 1.79 2dy3D1 LYS 34 HG3 0.15 0.06 -0.30 -0.04 1.46 1.33 2dy3D1 LYS 34 HD2 0.23 0.01 -0.07 -0.04 1.69 1.82 2dy3D1 LYS 34 HD3 0.46 0.02 -0.13 -0.04 1.68 2.00 2dy3D1 LYS 34 HE2 0.52 0.01 -0.10 -0.04 2.99 3.37 2dy3D1 LYS 34 HE3 0.15 0.02 -0.10 -0.04 2.99 3.02 2dy3D1 ALA 35 H 0.02 0.07 0.20 -0.55 8.40 8.15 2dy3D1 ALA 35 HA 0.01 0.09 0.36 -0.75 4.34 4.04 2dy3D1 ALA 35 HB3 -0.02 0.08 0.02 -0.04 1.41 1.45 2dy3D1 ASN 36 H 0.03 0.04 -0.05 -0.55 8.53 8.01 2dy3D1 ASN 36 HA 0.03 0.02 0.32 -0.75 4.76 4.38 2dy3D1 ASN 36 HB2 0.02 0.02 -0.17 -0.04 2.88 2.71 2dy3D1 ASN 36 HB3 0.03 0.18 0.13 -0.04 2.79 3.09 2dy3D1 ASN 36 HD21 0.03 0.06 0.02 -0.04 7.03 7.09 2dy3D1 ASN 36 HD22 0.01 0.10 -0.00 -0.04 7.74 7.81 2dy3D1 ALA 37 H 0.10 0.44 -0.36 -0.55 8.40 8.04 2dy3D1 ALA 37 HA 0.19 0.03 0.17 -0.75 4.34 3.98 2dy3D1 ALA 37 HB3 0.17 0.02 -0.14 -0.04 1.41 1.42 2dy3D1 TYR 38 H 0.30 0.48 -0.21 -0.55 8.29 8.31 2dy3D1 TYR 38 HA -0.05 -0.01 0.23 -0.75 4.56 3.97 2dy3D1 TYR 38 HB2 -1.21 0.13 -0.27 -0.04 3.06 1.67 2dy3D1 TYR 38 HB3 -0.24 0.03 0.13 -0.04 2.98 2.85 2dy3D1 TYR 38 HD2 -0.02 0.06 -0.08 -0.04 7.15 7.07 2dy3D1 TYR 38 HE2 0.21 -0.12 -0.09 -0.04 6.85 6.81 2dy3D1 ASN 39 H 0.07 0.46 -0.30 -0.55 8.53 8.22 2dy3D1 ASN 39 HA 0.01 -0.09 0.29 -0.75 4.76 4.22 2dy3D1 ASN 39 HB2 -0.04 -0.18 -0.24 -0.04 2.88 2.38 2dy3D1 ASN 39 HB3 -0.07 0.38 0.18 -0.04 2.79 3.24 2dy3D1 ASN 39 HD21 -0.19 0.42 -0.02 -0.04 7.03 7.19 2dy3D1 ASN 39 HD22 -0.17 0.28 0.01 -0.04 7.74 7.81 2dy3D1 HIS 40 H 0.21 0.45 -0.56 -0.55 8.41 7.96 2dy3D1 HIS 40 HA 0.03 0.14 0.64 -0.75 4.63 4.69 2dy3D1 HIS 40 HB2 0.08 0.12 0.03 -0.04 3.26 3.45 2dy3D1 HIS 40 HB3 0.16 -0.12 0.01 -0.04 3.20 3.22 2dy3D1 HIS 40 HD2 0.19 -0.07 -0.10 -0.04 6.97 6.95 2dy3D1 HIS 40 HE1 -0.05 -0.07 0.02 -0.04 7.75 7.60 2dy3D1 GLY 41 H 0.13 0.49 -0.10 -0.55 8.43 8.40 2dy3D1 GLY 41 HA2 0.12 -0.04 0.30 -0.51 4.01 3.88 2dy3D1 GLY 41 HA3 0.26 0.20 0.72 -0.51 4.01 4.69 2dy3D1 VAL 42 H 0.07 0.10 -0.08 -0.55 8.24 7.79 2dy3D1 VAL 42 HA 0.05 0.05 0.23 -0.75 4.13 3.70 2dy3D1 VAL 42 HB 0.03 -0.12 -0.03 -0.04 2.12 1.95 2dy3D1 VAL 42 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 2dy3D1 VAL 42 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.83 2dy3D1 GLU 43 H 0.01 0.06 -0.29 -0.55 8.60 7.84 2dy3D1 GLU 43 HA -0.06 0.11 0.32 -0.75 4.29 3.91 2dy3D1 GLU 43 HB2 -0.01 0.01 -0.02 -0.04 2.09 2.03 2dy3D1 GLU 43 HB3 -0.04 0.10 0.03 -0.04 1.99 2.04 2dy3D1 GLU 43 HG2 -0.01 -0.13 -0.00 -0.04 2.34 2.15 2dy3D1 GLU 43 HG3 0.02 -0.00 0.00 -0.04 2.34 2.31 2dy3D1 LYS 44 H -0.06 0.21 -0.27 -0.55 8.42 7.74 2dy3D1 LYS 44 HA -0.16 0.22 0.83 -0.75 4.32 4.45 2dy3D1 LYS 44 HB2 -0.58 0.09 0.07 -0.04 1.87 1.40 2dy3D1 LYS 44 HB3 -0.51 -0.02 0.03 -0.04 1.79 1.24 2dy3D1 LYS 44 HG2 -0.38 -0.10 -0.10 -0.04 1.46 0.84 2dy3D1 LYS 44 HG3 -1.56 0.00 -0.00 -0.04 1.46 -0.14 2dy3D1 LYS 44 HD2 -0.30 -0.00 0.01 -0.04 1.69 1.35 2dy3D1 LYS 44 HD3 -0.20 0.12 -0.13 -0.04 1.68 1.43 2dy3D1 LYS 44 HE2 -0.14 -0.01 -0.02 -0.04 2.99 2.79 2dy3D1 LYS 44 HE3 -0.10 0.03 -0.03 -0.04 2.99 2.86 2dy3D1 VAL 45 H 0.02 0.44 0.02 -0.55 8.24 8.16 2dy3D1 VAL 45 HA 0.05 0.05 0.41 -0.75 4.13 3.89 2dy3D1 VAL 45 HB 0.11 -0.11 -0.15 -0.04 2.12 1.94 2dy3D1 VAL 45 HG13 0.14 -0.00 -0.23 -0.04 0.97 0.84 2dy3D1 VAL 45 HG23 0.24 0.03 -0.17 -0.04 0.95 1.01 2dy3D1 ALA 46 H -0.04 0.45 0.00 -0.55 8.40 8.27 2dy3D1 ALA 46 HA 0.02 -0.03 0.29 -0.75 4.34 3.86 2dy3D1 ALA 46 HB3 -0.35 0.01 0.03 -0.04 1.41 1.05 2dy3D1 PRO 47 HA -0.01 0.02 0.35 -0.51 4.44 4.28 2dy3D1 PRO 47 HB2 -0.03 0.07 0.00 -0.04 2.28 2.28 2dy3D1 PRO 47 HB3 -0.03 0.03 0.04 -0.04 2.02 2.01 2dy3D1 PRO 47 HG2 -0.07 0.23 0.08 -0.04 2.03 2.23 2dy3D1 PRO 47 HG3 -0.08 0.01 -0.01 -0.04 2.03 1.91 2dy3D1 PRO 47 HD2 -0.07 0.07 -0.65 -0.04 3.68 2.99 2dy3D1 PRO 47 HD3 -0.12 0.07 -0.03 -0.04 3.65 3.53 2dy3D1 VAL 48 H 0.02 0.37 -0.37 -0.55 8.24 7.71 2dy3D1 VAL 48 HA 0.12 0.04 0.42 -0.75 4.13 3.95 2dy3D1 VAL 48 HB 0.05 0.13 0.14 -0.04 2.12 2.40 2dy3D1 VAL 48 HG13 0.07 0.00 -0.11 -0.04 0.97 0.89 2dy3D1 VAL 48 HG23 0.03 0.02 0.04 -0.04 0.95 1.01 2dy3D1 ILE 49 H 0.08 0.49 -0.06 -0.55 8.25 8.21 2dy3D1 ILE 49 HA 0.09 0.03 0.36 -0.75 4.18 3.90 2dy3D1 ILE 49 HB 0.19 0.10 0.12 -0.04 1.89 2.27 2dy3D1 ILE 49 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.40 2dy3D1 ILE 49 HG13 0.01 0.18 -0.02 -0.04 1.21 1.34 2dy3D1 ILE 49 HG23 -0.32 -0.02 -0.12 -0.04 0.93 0.43 2dy3D1 ILE 49 HD13 -0.37 -0.04 -0.14 -0.04 0.88 0.28 2dy3D1 ALA 50 H 0.22 0.62 -0.15 -0.55 8.40 8.55 2dy3D1 ALA 50 HA 0.10 0.06 0.39 -0.75 4.34 4.12 2dy3D1 ALA 50 HB3 0.21 0.00 0.02 -0.04 1.41 1.60 2dy3D1 ALA 51 H 0.07 0.48 -0.22 -0.55 8.40 8.18 2dy3D1 ALA 51 HA -0.05 0.02 0.44 -0.75 4.34 3.99 2dy3D1 ALA 51 HB3 -0.04 0.00 0.13 -0.04 1.41 1.45 2dy3D1 HIS 52 H 0.14 0.35 -0.40 -0.55 8.41 7.96 2dy3D1 HIS 52 HA 0.01 0.22 1.03 -0.75 4.63 5.14 2dy3D1 HIS 52 HB2 0.03 0.04 0.15 -0.04 3.26 3.43 2dy3D1 HIS 52 HB3 0.01 -0.05 0.21 -0.04 3.20 3.33 2dy3D1 HIS 52 HD2 0.02 0.35 0.06 -0.04 6.97 7.36 2dy3D1 HIS 52 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.65 2dy3D1 GLY 53 H 0.00 0.37 -0.37 -0.55 8.43 7.88 2dy3D1 GLY 53 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 2dy3D1 GLY 53 HA3 0.01 0.19 0.93 -0.51 4.01 4.63 2dy3D1 ALA 54 H -0.04 0.34 -0.01 -0.55 8.40 8.15 2dy3D1 ALA 54 HA -0.15 -0.00 0.44 -0.75 4.34 3.87 2dy3D1 ALA 54 HB3 -0.46 -0.01 -0.00 -0.04 1.41 0.89 2dy3D1 ASP 55 H -0.17 0.34 0.44 -0.55 8.40 8.47 2dy3D1 ASP 55 HA -0.08 0.15 0.71 -0.75 4.63 4.65 2dy3D1 ASP 55 HB2 -0.11 -0.08 0.09 -0.04 2.71 2.57 2dy3D1 ASP 55 HB3 -0.07 -0.03 0.11 -0.04 2.70 2.68 2dy3D1 ALA 56 H -0.31 0.36 0.20 -0.55 8.40 8.10 2dy3D1 ALA 56 HA -0.07 0.18 0.50 -0.75 4.34 4.19 2dy3D1 ALA 56 HB3 -0.10 -0.00 -0.18 -0.04 1.41 1.09 2dy3D1 PHE 57 H 0.07 0.62 0.25 -0.55 8.34 8.73 2dy3D1 PHE 57 HA -0.11 0.25 0.98 -0.75 4.62 4.99 2dy3D1 PHE 57 HB2 -0.08 0.07 0.00 -0.04 3.15 3.09 2dy3D1 PHE 57 HB3 -0.10 -0.11 -0.07 -0.04 3.06 2.75 2dy3D1 PHE 57 HD2 -0.12 0.03 -0.18 -0.04 7.28 6.97 2dy3D1 PHE 57 HE2 -0.13 -0.02 -0.11 -0.04 7.38 7.08 2dy3D1 PHE 57 HZ -0.09 0.04 -0.09 -0.04 7.32 7.14 2dy3D1 GLY 58 H 0.09 0.70 0.22 -0.55 8.43 8.89 2dy3D1 GLY 58 HA2 0.02 0.31 1.02 -0.51 4.01 4.85 2dy3D1 GLY 58 HA3 0.30 -0.00 0.18 -0.51 4.01 3.98 2dy3D1 VAL 59 H -0.58 0.91 0.35 -0.55 8.24 8.37 2dy3D1 VAL 59 HA -0.23 -0.01 0.78 -0.75 4.13 3.92 2dy3D1 VAL 59 HB -0.20 -0.27 0.02 -0.04 2.12 1.63 2dy3D1 VAL 59 HG13 -0.08 0.03 -0.42 -0.04 0.97 0.46 2dy3D1 VAL 59 HG23 -0.24 0.05 -0.33 -0.04 0.95 0.39 2dy3D1 ALA 60 H -0.27 -0.02 0.18 -0.55 8.40 7.75 2dy3D1 ALA 60 HA -1.11 0.13 0.77 -0.75 4.34 3.38 2dy3D1 ALA 60 HB3 -0.03 0.00 0.14 -0.04 1.41 1.48 2dy3D1 THR 61 H -0.13 -0.04 0.16 -0.55 8.28 7.72 2dy3D1 THR 61 HA -0.00 0.54 0.88 -0.75 4.39 5.05 2dy3D1 THR 61 HB 0.02 -0.03 0.22 -0.04 4.32 4.49 2dy3D1 THR 61 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 2dy3D1 LEU 62 H 0.05 0.25 0.20 -0.55 8.37 8.32 2dy3D1 LEU 62 HA -0.05 0.19 0.39 -0.75 4.35 4.13 2dy3D1 LEU 62 HB2 0.06 -0.07 0.18 -0.04 1.64 1.77 2dy3D1 LEU 62 HB3 0.01 0.09 -0.09 -0.04 1.64 1.61 2dy3D1 LEU 62 HG -0.02 0.08 -0.04 -0.04 1.64 1.62 2dy3D1 LEU 62 HD13 0.00 0.03 -0.06 -0.04 0.93 0.87 2dy3D1 LEU 62 HD23 0.17 -0.00 -0.12 -0.04 0.89 0.90 2dy3D1 ALA 63 H 0.00 0.09 -0.02 -0.55 8.40 7.93 2dy3D1 ALA 63 HA -0.02 0.16 0.37 -0.75 4.34 4.10 2dy3D1 ALA 63 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2dy3D1 GLU 64 H -0.04 -0.03 -0.37 -0.55 8.60 7.61 2dy3D1 GLU 64 HA -0.05 0.09 0.42 -0.75 4.29 4.00 2dy3D1 GLU 64 HB2 -0.10 0.07 0.06 -0.04 2.09 2.07 2dy3D1 GLU 64 HB3 -0.08 0.05 0.01 -0.04 1.99 1.94 2dy3D1 GLU 64 HG2 -0.03 0.08 0.08 -0.04 2.34 2.43 2dy3D1 GLU 64 HG3 -0.04 -0.00 0.08 -0.04 2.34 2.34 2dy3D1 ALA 65 H -0.09 0.34 -0.36 -0.55 8.40 7.75 2dy3D1 ALA 65 HA -0.10 0.04 0.31 -0.75 4.34 3.84 2dy3D1 ALA 65 HB3 -0.10 0.05 -0.04 -0.04 1.41 1.27 2dy3D1 MET 66 H -0.06 0.43 -0.14 -0.55 8.47 8.15 2dy3D1 MET 66 HA -0.05 0.15 0.38 -0.75 4.52 4.24 2dy3D1 MET 66 HB2 -0.04 0.02 0.10 -0.04 2.15 2.19 2dy3D1 MET 66 HB3 -0.04 0.02 -0.03 -0.04 2.03 1.94 2dy3D1 MET 66 HG2 -0.04 0.24 -0.03 -0.04 2.63 2.76 2dy3D1 MET 66 HG3 -0.03 -0.09 -0.10 -0.04 2.56 2.30 2dy3D1 MET 66 HE3 -0.04 0.01 -0.13 -0.04 2.10 1.91 2dy3D1 GLN 67 H -0.05 0.47 -0.17 -0.55 8.47 8.17 2dy3D1 GLN 67 HA -0.05 0.05 0.38 -0.75 4.36 3.99 2dy3D1 GLN 67 HB2 -0.04 -0.00 0.09 -0.04 2.15 2.16 2dy3D1 GLN 67 HB3 -0.06 0.06 0.12 -0.04 2.02 2.10 2dy3D1 GLN 67 HG2 -0.06 0.03 -0.27 -0.04 2.40 2.06 2dy3D1 GLN 67 HG3 -0.04 0.03 -0.01 -0.04 2.39 2.34 2dy3D1 GLN 67 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 2dy3D1 GLN 67 HE22 -0.02 0.08 -0.03 -0.04 7.69 7.68 2dy3D1 LEU 68 H -0.10 0.35 -0.40 -0.55 8.37 7.68 2dy3D1 LEU 68 HA -0.17 -0.03 0.34 -0.75 4.35 3.75 2dy3D1 LEU 68 HB2 -0.14 0.27 0.06 -0.04 1.64 1.79 2dy3D1 LEU 68 HB3 -0.25 0.02 -0.08 -0.04 1.64 1.29 2dy3D1 LEU 68 HG -0.14 0.15 -0.00 -0.04 1.64 1.60 2dy3D1 LEU 68 HD13 -0.19 -0.02 -0.16 -0.04 0.93 0.53 2dy3D1 LEU 68 HD23 -0.31 -0.03 -0.08 -0.04 0.89 0.43 2dy3D1 ARG 69 H -0.08 0.29 -0.26 -0.55 8.46 7.85 2dy3D1 ARG 69 HA -0.07 0.26 0.47 -0.75 4.34 4.24 2dy3D1 ARG 69 HB2 -0.05 0.03 0.16 -0.04 1.90 1.99 2dy3D1 ARG 69 HB3 -0.04 -0.03 0.03 -0.04 1.80 1.72 2dy3D1 ARG 69 HG2 -0.06 -0.04 -0.00 -0.04 1.67 1.52 2dy3D1 ARG 69 HG3 -0.05 -0.02 0.00 -0.04 1.67 1.56 2dy3D1 ARG 69 HD2 -0.03 -0.07 0.04 -0.04 3.22 3.12 2dy3D1 ARG 69 HD3 -0.05 0.16 0.03 -0.04 3.22 3.32 2dy3D1 ASP 70 H -0.06 0.38 -0.21 -0.55 8.40 7.96 2dy3D1 ASP 70 HA -0.04 0.05 0.42 -0.75 4.63 4.31 2dy3D1 ASP 70 HB2 -0.05 0.03 0.15 -0.04 2.71 2.81 2dy3D1 ASP 70 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.58 2dy3D1 ILE 71 H -0.08 0.33 -0.33 -0.55 8.25 7.62 2dy3D1 ILE 71 HA -0.05 0.14 0.81 -0.75 4.18 4.33 2dy3D1 ILE 71 HB -0.07 0.02 0.18 -0.04 1.89 1.98 2dy3D1 ILE 71 HG12 -0.12 0.18 0.16 -0.04 1.49 1.67 2dy3D1 ILE 71 HG13 -0.12 -0.07 -0.15 -0.04 1.21 0.82 2dy3D1 ILE 71 HG23 -0.06 0.00 -0.01 -0.04 0.93 0.82 2dy3D1 ILE 71 HD13 -0.14 -0.04 -0.07 -0.04 0.88 0.59 2dy3D1 GLY 72 H -0.06 0.35 -0.41 -0.55 8.43 7.75 2dy3D1 GLY 72 HA2 -0.04 0.04 0.23 -0.51 4.01 3.72 2dy3D1 GLY 72 HA3 -0.05 0.14 0.83 -0.51 4.01 4.42 2dy3D1 ILE 73 H -0.11 0.22 -0.06 -0.55 8.25 7.75 2dy3D1 ILE 73 HA -0.07 -0.06 0.34 -0.75 4.18 3.64 2dy3D1 ILE 73 HB -0.18 0.06 -0.12 -0.04 1.89 1.61 2dy3D1 ILE 73 HG12 -0.22 0.09 0.02 -0.04 1.49 1.34 2dy3D1 ILE 73 HG13 -0.51 -0.13 -0.06 -0.04 1.21 0.47 2dy3D1 ILE 73 HG23 -0.19 0.00 -0.20 -0.04 0.93 0.51 2dy3D1 ILE 73 HD13 -0.24 -0.01 -0.20 -0.04 0.88 0.39 2dy3D1 SER 74 H 0.00 0.01 0.22 -0.55 8.46 8.15 2dy3D1 SER 74 HA -0.01 0.24 0.87 -0.75 4.49 4.83 2dy3D1 SER 74 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.99 2dy3D1 SER 74 HB3 -0.01 0.09 0.04 -0.04 3.93 4.01 2dy3D1 GLN 75 H 0.07 -0.12 -0.01 -0.55 8.47 7.87 2dy3D1 GLN 75 HA 0.04 0.09 0.40 -0.75 4.36 4.13 2dy3D1 GLN 75 HB2 0.32 -0.12 -0.11 -0.04 2.15 2.20 2dy3D1 GLN 75 HB3 0.09 0.09 -0.12 -0.04 2.02 2.03 2dy3D1 GLN 75 HG2 0.04 0.17 -0.18 -0.04 2.40 2.38 2dy3D1 GLN 75 HG3 0.03 0.05 0.01 -0.04 2.39 2.44 2dy3D1 GLN 75 HE21 0.04 -0.05 -0.03 -0.04 6.97 6.89 2dy3D1 GLN 75 HE22 0.03 0.13 -0.00 -0.04 7.69 7.80 2dy3D1 GLU 76 H 0.02 0.24 0.23 -0.55 8.60 8.55 2dy3D1 GLU 76 HA 0.02 0.11 0.46 -0.75 4.29 4.12 2dy3D1 GLU 76 HB2 -0.00 0.06 0.17 -0.04 2.09 2.28 2dy3D1 GLU 76 HB3 -0.02 -0.02 0.17 -0.04 1.99 2.08 2dy3D1 GLU 76 HG2 -0.00 -0.06 -0.24 -0.04 2.34 2.00 2dy3D1 GLU 76 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2dy3D1 VAL 77 H 0.01 0.24 0.26 -0.55 8.24 8.20 2dy3D1 VAL 77 HA 0.05 0.19 1.05 -0.75 4.13 4.67 2dy3D1 VAL 77 HB -0.02 0.10 0.09 -0.04 2.12 2.25 2dy3D1 VAL 77 HG13 -0.06 -0.04 -0.26 -0.04 0.97 0.57 2dy3D1 VAL 77 HG23 0.02 0.07 -0.28 -0.04 0.95 0.72 2dy3D1 LEU 78 H -0.01 0.63 0.31 -0.55 8.37 8.75 2dy3D1 LEU 78 HA -0.00 0.37 0.98 -0.75 4.35 4.94 2dy3D1 LEU 78 HB2 0.03 0.03 -0.23 -0.04 1.64 1.43 2dy3D1 LEU 78 HB3 0.07 -0.02 -0.03 -0.04 1.64 1.62 2dy3D1 LEU 78 HG 0.27 -0.05 -0.50 -0.04 1.64 1.31 2dy3D1 LEU 78 HD13 0.14 0.05 -0.37 -0.04 0.93 0.71 2dy3D1 LEU 78 HD23 -0.10 -0.01 -0.27 -0.04 0.89 0.46 2dy3D1 CYS 79 H -0.02 0.57 0.18 -0.55 8.50 8.68 2dy3D1 CYS 79 HA -0.63 0.42 0.83 -0.75 4.58 4.44 2dy3D1 CYS 79 HB2 -0.25 -0.06 -0.47 -0.04 2.97 2.15 2dy3D1 CYS 79 HB3 -0.17 0.01 -0.31 -0.04 2.97 2.46 2dy3D1 TRP 80 H -0.87 0.27 0.30 -0.55 7.97 7.12 2dy3D1 TRP 80 HA 0.35 0.17 1.08 -0.75 4.62 5.46 2dy3D1 TRP 80 HB2 0.24 -0.04 0.09 -0.04 3.23 3.47 2dy3D1 TRP 80 HB3 0.34 0.05 -0.13 -0.04 3.23 3.45 2dy3D1 TRP 80 HD1 0.08 -0.03 -0.18 -0.04 7.22 7.05 2dy3D1 TRP 80 HE1 0.03 -0.07 -0.11 -0.04 10.20 10.01 2dy3D1 TRP 80 HE3 -0.09 -0.01 -0.33 -0.04 7.59 7.12 2dy3D1 TRP 80 HZ2 0.03 -0.09 -0.24 -0.04 7.44 7.09 2dy3D1 TRP 80 HZ3 -0.12 0.05 -0.17 -0.04 7.13 6.84 2dy3D1 TRP 80 HH2 -0.01 -0.01 -0.26 -0.04 7.19 6.87 2dy3D1 ILE 81 H 0.06 0.72 0.18 -0.55 8.25 8.66 2dy3D1 ILE 81 HA 0.14 0.21 1.05 -0.75 4.18 4.83 2dy3D1 ILE 81 HB 0.06 -0.11 -0.04 -0.04 1.89 1.76 2dy3D1 ILE 81 HG12 0.25 0.11 -0.08 -0.04 1.49 1.73 2dy3D1 ILE 81 HG13 0.46 -0.08 -0.27 -0.04 1.21 1.28 2dy3D1 ILE 81 HG23 0.09 -0.00 -0.10 -0.04 0.93 0.88 2dy3D1 ILE 81 HD13 0.20 -0.02 -0.04 -0.04 0.88 0.98 2dy3D1 TRP 82 H -0.09 0.42 0.12 -0.55 7.97 7.88 2dy3D1 TRP 82 HA 0.08 0.04 0.55 -0.75 4.62 4.53 2dy3D1 TRP 82 HB2 0.11 -0.02 0.06 -0.04 3.23 3.33 2dy3D1 TRP 82 HB3 0.06 0.01 -0.17 -0.04 3.23 3.10 2dy3D1 TRP 82 HD1 0.06 -0.11 -0.46 -0.04 7.22 6.67 2dy3D1 TRP 82 HE1 0.07 0.24 0.08 -0.04 10.20 10.55 2dy3D1 TRP 82 HE3 0.03 0.06 -0.38 -0.04 7.59 7.26 2dy3D1 TRP 82 HZ2 0.01 0.10 -0.16 -0.04 7.44 7.35 2dy3D1 TRP 82 HZ3 -1.07 0.03 -0.20 -0.04 7.13 5.85 2dy3D1 TRP 82 HH2 -0.39 0.10 -0.07 -0.04 7.19 6.79 2dy3D1 THR 83 H 0.35 0.19 0.19 -0.55 8.28 8.46 2dy3D1 THR 83 HA -0.29 0.26 0.85 -0.75 4.39 4.45 2dy3D1 THR 83 HB -0.07 0.06 0.11 -0.04 4.32 4.38 2dy3D1 THR 83 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 2dy3D1 PRO 84 HA 0.36 0.11 0.40 -0.51 4.44 4.80 2dy3D1 PRO 84 HB2 -0.01 0.04 -0.00 -0.04 2.28 2.26 2dy3D1 PRO 84 HB3 0.06 0.11 0.10 -0.04 2.02 2.24 2dy3D1 PRO 84 HG2 -0.37 0.04 -0.07 -0.04 2.03 1.60 2dy3D1 PRO 84 HG3 -0.53 0.05 0.02 -0.04 2.03 1.52 2dy3D1 PRO 84 HD2 -0.29 0.12 0.17 -0.04 3.68 3.63 2dy3D1 PRO 84 HD3 -1.03 0.13 0.20 -0.04 3.65 2.91 2dy3D1 GLU 85 H 0.08 -0.03 -0.48 -0.55 8.60 7.62 2dy3D1 GLU 85 HA 0.11 0.17 0.52 -0.75 4.29 4.33 2dy3D1 GLU 85 HB2 0.06 -0.07 -0.02 -0.04 2.09 2.02 2dy3D1 GLU 85 HB3 0.06 0.04 0.07 -0.04 1.99 2.11 2dy3D1 GLU 85 HG2 0.02 0.02 -0.01 -0.04 2.34 2.34 2dy3D1 GLU 85 HG3 0.04 0.07 -0.02 -0.04 2.34 2.39 2dy3D1 GLN 86 H 0.27 0.46 -0.18 -0.55 8.47 8.47 2dy3D1 GLN 86 HA 0.11 0.16 0.71 -0.75 4.36 4.59 2dy3D1 GLN 86 HB2 0.33 0.05 0.08 -0.04 2.15 2.57 2dy3D1 GLN 86 HB3 0.16 -0.07 0.08 -0.04 2.02 2.15 2dy3D1 GLN 86 HG2 0.12 0.09 -0.02 -0.04 2.40 2.55 2dy3D1 GLN 86 HG3 0.17 -0.07 0.05 -0.04 2.39 2.50 2dy3D1 GLN 86 HE21 0.10 -0.06 0.05 -0.04 6.97 7.03 2dy3D1 GLN 86 HE22 0.09 0.08 0.02 -0.04 7.69 7.84 2dy3D1 ASP 87 H 0.06 0.14 0.08 -0.55 8.40 8.13 2dy3D1 ASP 87 HA -0.12 0.21 0.61 -0.75 4.63 4.57 2dy3D1 ASP 87 HB2 -0.02 0.09 0.12 -0.04 2.71 2.86 2dy3D1 ASP 87 HB3 -0.02 -0.01 0.22 -0.04 2.70 2.85 2dy3D1 PHE 88 H -0.00 0.62 -0.12 -0.55 8.34 8.29 2dy3D1 PHE 88 HA -0.14 0.03 0.38 -0.75 4.62 4.13 2dy3D1 PHE 88 HB2 -0.69 0.03 -0.00 -0.04 3.15 2.45 2dy3D1 PHE 88 HB3 -0.06 -0.03 -0.05 -0.04 3.06 2.88 2dy3D1 PHE 88 HD2 0.00 0.06 -0.16 -0.04 7.28 7.14 2dy3D1 PHE 88 HE2 0.10 0.12 -0.01 -0.04 7.38 7.54 2dy3D1 PHE 88 HZ 0.12 0.15 -0.12 -0.04 7.32 7.43 2dy3D1 ARG 89 H -0.72 0.13 -0.24 -0.55 8.46 7.08 2dy3D1 ARG 89 HA -0.19 0.12 0.39 -0.75 4.34 3.91 2dy3D1 ARG 89 HB2 -0.33 0.00 0.03 -0.04 1.90 1.56 2dy3D1 ARG 89 HB3 -0.18 0.08 -0.06 -0.04 1.80 1.60 2dy3D1 ARG 89 HG2 -0.18 0.06 -0.03 -0.04 1.67 1.47 2dy3D1 ARG 89 HG3 -0.79 -0.03 -0.03 -0.04 1.67 0.78 2dy3D1 ARG 89 HD2 -0.24 0.01 -0.00 -0.04 3.22 2.94 2dy3D1 ARG 89 HD3 -0.18 0.04 0.00 -0.04 3.22 3.04 2dy3D1 ALA 90 H -0.14 0.18 -0.32 -0.55 8.40 7.57 2dy3D1 ALA 90 HA -0.07 0.10 0.34 -0.75 4.34 3.97 2dy3D1 ALA 90 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 2dy3D1 ALA 91 H -0.08 0.11 -0.45 -0.55 8.40 7.44 2dy3D1 ALA 91 HA -0.06 0.08 0.35 -0.75 4.34 3.96 2dy3D1 ALA 91 HB3 -0.10 0.03 0.04 -0.04 1.41 1.34 2dy3D1 ILE 92 H -0.06 0.39 -0.06 -0.55 8.25 7.97 2dy3D1 ILE 92 HA -0.03 0.12 0.42 -0.75 4.18 3.93 2dy3D1 ILE 92 HB -0.02 0.08 0.17 -0.04 1.89 2.08 2dy3D1 ILE 92 HG12 -0.01 0.04 0.04 -0.04 1.49 1.51 2dy3D1 ILE 92 HG13 0.02 0.09 0.03 -0.04 1.21 1.31 2dy3D1 ILE 92 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.78 2dy3D1 ILE 92 HD13 0.16 -0.03 -0.08 -0.04 0.88 0.89 2dy3D1 ASP 93 H -0.04 0.53 -0.21 -0.55 8.40 8.13 2dy3D1 ASP 93 HA -0.00 0.05 0.45 -0.75 4.63 4.37 2dy3D1 ASP 93 HB2 -0.03 0.06 0.06 -0.04 2.71 2.75 2dy3D1 ASP 93 HB3 -0.02 -0.03 0.13 -0.04 2.70 2.74 2dy3D1 ARG 94 H -0.03 0.37 -0.88 -0.55 8.46 7.37 2dy3D1 ARG 94 HA -0.02 0.12 0.75 -0.75 4.34 4.43 2dy3D1 ARG 94 HB2 -0.04 0.10 0.05 -0.04 1.90 1.97 2dy3D1 ARG 94 HB3 -0.04 -0.01 0.01 -0.04 1.80 1.72 2dy3D1 ARG 94 HG2 -0.04 -0.10 0.01 -0.04 1.67 1.50 2dy3D1 ARG 94 HG3 -0.03 0.07 0.10 -0.04 1.67 1.77 2dy3D1 ARG 94 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.16 2dy3D1 ARG 94 HD3 -0.03 0.03 -0.07 -0.04 3.22 3.10 2dy3D1 ASN 95 H -0.01 0.38 -0.27 -0.55 8.53 8.09 2dy3D1 ASN 95 HA 0.01 0.03 0.36 -0.75 4.76 4.41 2dy3D1 ASN 95 HB2 0.01 -0.03 -0.04 -0.04 2.88 2.77 2dy3D1 ASN 95 HB3 -0.01 0.17 -0.10 -0.04 2.79 2.82 2dy3D1 ASN 95 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 2dy3D1 ASN 95 HD22 -0.00 0.10 0.06 -0.04 7.74 7.86 2dy3D1 ILE 96 H -0.03 0.27 -0.07 -0.55 8.25 7.87 2dy3D1 ILE 96 HA -0.03 0.18 0.92 -0.75 4.18 4.50 2dy3D1 ILE 96 HB -0.05 0.10 -0.18 -0.04 1.89 1.71 2dy3D1 ILE 96 HG12 -0.06 0.14 -0.21 -0.04 1.49 1.32 2dy3D1 ILE 96 HG13 -0.08 -0.16 -0.20 -0.04 1.21 0.73 2dy3D1 ILE 96 HG23 -0.09 0.13 -0.20 -0.04 0.93 0.74 2dy3D1 ILE 96 HD13 -0.11 -0.04 -0.41 -0.04 0.88 0.28 2dy3D1 ASP 97 H -0.01 0.56 0.28 -0.55 8.40 8.68 2dy3D1 ASP 97 HA -0.00 0.21 0.51 -0.75 4.63 4.59 2dy3D1 ASP 97 HB2 0.03 -0.01 0.05 -0.04 2.71 2.73 2dy3D1 ASP 97 HB3 0.05 -0.08 -0.18 -0.04 2.70 2.45 2dy3D1 LEU 98 H -0.00 0.50 0.36 -0.55 8.37 8.68 2dy3D1 LEU 98 HA -0.05 0.17 0.99 -0.75 4.35 4.70 2dy3D1 LEU 98 HB2 -0.13 0.03 0.07 -0.04 1.64 1.56 2dy3D1 LEU 98 HB3 -0.39 -0.02 -0.06 -0.04 1.64 1.12 2dy3D1 LEU 98 HG -0.25 0.21 -0.14 -0.04 1.64 1.41 2dy3D1 LEU 98 HD13 -0.78 -0.01 -0.09 -0.04 0.93 0.02 2dy3D1 LEU 98 HD23 -0.74 -0.01 -0.11 -0.04 0.89 -0.01 2dy3D1 ALA 99 H 0.47 0.37 0.25 -0.55 8.40 8.94 2dy3D1 ALA 99 HA 0.39 0.26 0.77 -0.75 4.34 5.01 2dy3D1 ALA 99 HB3 0.58 -0.02 0.05 -0.04 1.41 1.98 2dy3D1 VAL 100 H 0.23 0.51 0.21 -0.55 8.24 8.64 2dy3D1 VAL 100 HA 0.18 0.08 0.64 -0.75 4.13 4.28 2dy3D1 VAL 100 HB 0.11 -0.06 0.17 -0.04 2.12 2.30 2dy3D1 VAL 100 HG13 0.08 -0.03 -0.11 -0.04 0.97 0.87 2dy3D1 VAL 100 HG23 0.16 0.05 -0.14 -0.04 0.95 0.98 2dy3D1 ILE 101 H -0.47 0.21 0.14 -0.55 8.25 7.58 2dy3D1 ILE 101 HA -0.13 0.26 1.07 -0.75 4.18 4.62 2dy3D1 ILE 101 HB -0.22 -0.20 0.25 -0.04 1.89 1.69 2dy3D1 ILE 101 HG12 -1.66 0.04 0.10 -0.04 1.49 -0.07 2dy3D1 ILE 101 HG13 -0.92 -0.05 -0.16 -0.04 1.21 0.04 2dy3D1 ILE 101 HG23 -0.05 0.11 -0.08 -0.04 0.93 0.87 2dy3D1 ILE 101 HD13 -0.41 0.06 0.12 -0.04 0.88 0.61 2dy3D1 SER 102 H -0.11 0.21 0.03 -0.55 8.46 8.04 2dy3D1 SER 102 HA -0.02 0.18 0.33 -0.75 4.49 4.23 2dy3D1 SER 102 HB2 0.01 0.09 0.18 -0.04 3.95 4.19 2dy3D1 SER 102 HB3 -0.02 0.21 -0.16 -0.04 3.93 3.93 2dy3D1 PRO 103 HA 0.01 0.11 0.48 -0.51 4.44 4.53 2dy3D1 PRO 103 HB2 -0.01 0.11 -0.00 -0.04 2.28 2.33 2dy3D1 PRO 103 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 2dy3D1 PRO 103 HG2 -0.01 0.02 0.12 -0.04 2.03 2.11 2dy3D1 PRO 103 HG3 -0.03 0.10 0.09 -0.04 2.03 2.16 2dy3D1 PRO 103 HD2 -0.01 0.15 0.25 -0.04 3.68 4.04 2dy3D1 PRO 103 HD3 -0.01 0.14 0.14 -0.04 3.65 3.87 2dy3D1 ALA 104 H 0.01 0.13 -0.24 -0.55 8.40 7.75 2dy3D1 ALA 104 HA -0.03 0.15 0.41 -0.75 4.34 4.11 2dy3D1 ALA 104 HB3 -0.08 0.03 0.04 -0.04 1.41 1.36 2dy3D1 HIS 105 H 0.09 0.15 -0.26 -0.55 8.41 7.84 2dy3D1 HIS 105 HA -0.22 0.08 0.49 -0.75 4.63 4.23 2dy3D1 HIS 105 HB2 -0.16 -0.02 0.22 -0.04 3.26 3.26 2dy3D1 HIS 105 HB3 -0.26 0.12 0.06 -0.04 3.20 3.07 2dy3D1 HIS 105 HD2 -3.09 0.06 -0.06 -0.04 6.97 3.83 2dy3D1 HIS 105 HE1 -0.30 0.03 0.04 -0.04 7.75 7.47 2dy3D1 ALA 106 H 0.08 0.31 -0.10 -0.55 8.40 8.14 2dy3D1 ALA 106 HA 0.10 0.06 0.38 -0.75 4.34 4.13 2dy3D1 ALA 106 HB3 0.05 0.04 0.09 -0.04 1.41 1.54 2dy3D1 LYS 107 H 0.03 0.58 -0.12 -0.55 8.42 8.36 2dy3D1 LYS 107 HA 0.05 0.08 0.37 -0.75 4.32 4.07 2dy3D1 LYS 107 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 2dy3D1 LYS 107 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 2dy3D1 LYS 107 HG2 0.04 0.02 -0.19 -0.04 1.46 1.29 2dy3D1 LYS 107 HG3 0.03 0.02 0.02 -0.04 1.46 1.49 2dy3D1 LYS 107 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2dy3D1 LYS 107 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2dy3D1 LYS 107 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2dy3D1 LYS 107 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 2dy3D1 ALA 108 H 0.03 0.39 -0.27 -0.55 8.40 8.01 2dy3D1 ALA 108 HA 0.12 0.04 0.36 -0.75 4.34 4.11 2dy3D1 ALA 108 HB3 0.05 0.01 0.12 -0.04 1.41 1.54 2dy3D1 LEU 109 H 0.11 0.49 -0.17 -0.55 8.37 8.25 2dy3D1 LEU 109 HA 0.21 -0.00 0.43 -0.75 4.35 4.24 2dy3D1 LEU 109 HB2 0.11 0.07 0.11 -0.04 1.64 1.88 2dy3D1 LEU 109 HB3 0.08 0.02 -0.06 -0.04 1.64 1.64 2dy3D1 LEU 109 HG 0.22 0.06 -0.01 -0.04 1.64 1.87 2dy3D1 LEU 109 HD13 0.22 -0.02 -0.18 -0.04 0.93 0.91 2dy3D1 LEU 109 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 2dy3D1 ILE 110 H 0.11 0.55 -0.12 -0.55 8.25 8.25 2dy3D1 ILE 110 HA 0.20 0.04 0.36 -0.75 4.18 4.03 2dy3D1 ILE 110 HB 0.10 0.04 0.13 -0.04 1.89 2.12 2dy3D1 ILE 110 HG12 0.05 0.04 -0.02 -0.04 1.49 1.52 2dy3D1 ILE 110 HG13 0.06 0.10 0.06 -0.04 1.21 1.39 2dy3D1 ILE 110 HG23 0.13 -0.01 -0.12 -0.04 0.93 0.88 2dy3D1 ILE 110 HD13 0.05 -0.05 -0.23 -0.04 0.88 0.60 2dy3D1 GLU 111 H 0.14 0.36 -0.39 -0.55 8.60 8.16 2dy3D1 GLU 111 HA 0.07 0.09 0.55 -0.75 4.29 4.25 2dy3D1 GLU 111 HB2 0.11 0.04 0.06 -0.04 2.09 2.25 2dy3D1 GLU 111 HB3 0.07 -0.10 0.14 -0.04 1.99 2.06 2dy3D1 GLU 111 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.30 2dy3D1 GLU 111 HG3 0.07 0.14 0.02 -0.04 2.34 2.53 2dy3D1 THR 112 H 0.23 0.48 -0.58 -0.55 8.28 7.86 2dy3D1 THR 112 HA 0.10 0.01 0.74 -0.75 4.39 4.49 2dy3D1 THR 112 HB 0.26 0.19 0.17 -0.04 4.32 4.91 2dy3D1 THR 112 HG23 0.10 -0.06 -0.17 -0.04 1.22 1.05 2dy3D1 ASP 113 H 0.01 0.09 0.10 -0.55 8.40 8.06 2dy3D1 ASP 113 HA -0.08 0.18 0.37 -0.75 4.63 4.35 2dy3D1 ASP 113 HB2 -0.01 -0.06 0.17 -0.04 2.71 2.76 2dy3D1 ASP 113 HB3 -0.02 -0.02 0.21 -0.04 2.70 2.84 2dy3D1 ALA 114 H 0.08 0.70 -0.17 -0.55 8.40 8.46 2dy3D1 ALA 114 HA 0.04 0.10 0.86 -0.75 4.34 4.59 2dy3D1 ALA 114 HB3 0.10 0.00 -0.12 -0.04 1.41 1.35 2dy3D1 GLU 115 H 0.06 0.10 0.11 -0.55 8.60 8.33 2dy3D1 GLU 115 HA 0.09 0.08 0.43 -0.75 4.29 4.14 2dy3D1 GLU 115 HB2 0.08 -0.00 0.09 -0.04 2.09 2.22 2dy3D1 GLU 115 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 2dy3D1 GLU 115 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 2dy3D1 GLU 115 HG3 0.04 -0.04 0.12 -0.04 2.34 2.42 2dy3D1 HIS 116 H 0.15 0.04 -0.10 -0.55 8.41 7.95 2dy3D1 HIS 116 HA 0.05 0.44 0.85 -0.75 4.63 5.22 2dy3D1 HIS 116 HB2 0.03 0.03 -0.18 -0.04 3.26 3.10 2dy3D1 HIS 116 HB3 0.02 -0.08 0.10 -0.04 3.20 3.20 2dy3D1 HIS 116 HD2 0.02 0.08 -0.05 -0.04 6.97 6.97 2dy3D1 HIS 116 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.58 2dy3D1 ILE 117 H -0.20 0.76 0.27 -0.55 8.25 8.53 2dy3D1 ILE 117 HA -0.04 0.17 1.04 -0.75 4.18 4.59 2dy3D1 ILE 117 HB -0.09 -0.02 0.07 -0.04 1.89 1.80 2dy3D1 ILE 117 HG12 0.07 -0.06 -0.21 -0.04 1.49 1.25 2dy3D1 ILE 117 HG13 0.09 0.12 -0.32 -0.04 1.21 1.06 2dy3D1 ILE 117 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 2dy3D1 ILE 117 HD13 0.17 -0.02 -0.07 -0.04 0.88 0.91 2dy3D1 ARG 118 H -0.04 0.19 0.12 -0.55 8.46 8.18 2dy3D1 ARG 118 HA -0.09 0.29 0.80 -0.75 4.34 4.58 2dy3D1 ARG 118 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 2dy3D1 ARG 118 HB3 0.03 -0.01 0.02 -0.04 1.80 1.80 2dy3D1 ARG 118 HG2 0.11 0.05 -0.02 -0.04 1.67 1.77 2dy3D1 ARG 118 HG3 0.12 0.00 -0.06 -0.04 1.67 1.70 2dy3D1 ARG 118 HD2 0.13 0.04 -0.03 -0.04 3.22 3.32 2dy3D1 ARG 118 HD3 0.06 -0.04 -0.04 -0.04 3.22 3.16 2dy3D1 VAL 119 H -0.00 0.56 0.38 -0.55 8.24 8.62 2dy3D1 VAL 119 HA 0.07 0.20 0.99 -0.75 4.13 4.64 2dy3D1 VAL 119 HB 0.12 -0.06 -0.01 -0.04 2.12 2.13 2dy3D1 VAL 119 HG13 0.03 -0.01 -0.31 -0.04 0.97 0.64 2dy3D1 VAL 119 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 2dy3D1 SER 120 H 0.20 0.50 0.18 -0.55 8.46 8.79 2dy3D1 SER 120 HA 0.16 0.28 0.97 -0.75 4.49 5.15 2dy3D1 SER 120 HB2 0.32 -0.09 -0.10 -0.04 3.95 4.04 2dy3D1 SER 120 HB3 0.36 0.04 -0.23 -0.04 3.93 4.06 2dy3D1 ILE 121 H 0.12 0.50 0.28 -0.55 8.25 8.60 2dy3D1 ILE 121 HA 0.11 -0.02 0.67 -0.75 4.18 4.19 2dy3D1 ILE 121 HB 0.04 -0.01 0.13 -0.04 1.89 2.01 2dy3D1 ILE 121 HG12 0.12 -0.03 -0.04 -0.04 1.49 1.50 2dy3D1 ILE 121 HG13 0.07 0.05 0.04 -0.04 1.21 1.33 2dy3D1 ILE 121 HG23 0.15 -0.01 -0.16 -0.04 0.93 0.88 2dy3D1 ILE 121 HD13 0.15 0.01 -0.07 -0.04 0.88 0.93 2dy3D1 LYS 122 H -0.03 0.51 0.35 -0.55 8.42 8.69 2dy3D1 LYS 122 HA -1.16 0.22 0.78 -0.75 4.32 3.41 2dy3D1 LYS 122 HB2 -0.29 0.00 0.01 -0.04 1.87 1.54 2dy3D1 LYS 122 HB3 -0.17 -0.05 0.19 -0.04 1.79 1.72 2dy3D1 LYS 122 HG2 -0.31 -0.01 -0.29 -0.04 1.46 0.81 2dy3D1 LYS 122 HG3 -0.85 0.05 -0.09 -0.04 1.46 0.53 2dy3D1 LYS 122 HD2 0.05 0.04 -0.06 -0.04 1.69 1.68 2dy3D1 LYS 122 HD3 -0.08 -0.10 -0.07 -0.04 1.68 1.38 2dy3D1 LYS 122 HE2 -0.03 -0.03 -0.09 -0.04 2.99 2.79 2dy3D1 LYS 122 HE3 -0.12 0.04 -0.26 -0.04 2.99 2.61 2dy3D1 ILE 123 H -0.25 0.66 0.31 -0.55 8.25 8.42 2dy3D1 ILE 123 HA 0.06 0.15 1.05 -0.75 4.18 4.69 2dy3D1 ILE 123 HB -0.01 0.06 -0.01 -0.04 1.89 1.90 2dy3D1 ILE 123 HG12 0.27 0.01 -0.13 -0.04 1.49 1.60 2dy3D1 ILE 123 HG13 0.12 -0.07 -0.12 -0.04 1.21 1.10 2dy3D1 ILE 123 HG23 -0.10 0.02 -0.13 -0.04 0.93 0.68 2dy3D1 ILE 123 HD13 0.26 -0.02 -0.68 -0.04 0.88 0.40 2dy3D1 ASP 124 H 0.22 0.73 -0.04 -0.55 8.40 8.76 2dy3D1 ASP 124 HA -0.01 0.07 0.60 -0.75 4.63 4.53 2dy3D1 ASP 124 HB2 0.01 0.28 -0.40 -0.04 2.71 2.55 2dy3D1 ASP 124 HB3 0.04 -0.09 -0.10 -0.04 2.70 2.51 2dy3D1 SER 125 H 0.01 0.19 0.15 -0.55 8.46 8.26 2dy3D1 SER 125 HA 0.23 0.22 0.73 -0.75 4.49 4.92 2dy3D1 SER 125 HB2 0.09 0.10 0.29 -0.04 3.95 4.39 2dy3D1 SER 125 HB3 0.12 0.06 -0.01 -0.04 3.93 4.06 2dy3D1 GLY 126 H -0.13 -0.03 -0.35 -0.55 8.43 7.37 2dy3D1 GLY 126 HA2 -0.26 0.06 0.26 -0.51 4.01 3.56 2dy3D1 GLY 126 HA3 -0.07 0.29 0.88 -0.51 4.01 4.60 2dy3D1 LEU 127 H -0.10 0.01 0.02 -0.55 8.37 7.75 2dy3D1 LEU 127 HA -0.02 0.20 0.49 -0.75 4.35 4.27 2dy3D1 LEU 127 HB2 -0.05 -0.08 0.12 -0.04 1.64 1.59 2dy3D1 LEU 127 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.62 2dy3D1 LEU 127 HG -0.03 0.05 0.03 -0.04 1.64 1.66 2dy3D1 LEU 127 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.73 2dy3D1 LEU 127 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 2dy3D1 HIS 128 H -0.28 -0.12 -0.24 -0.55 8.41 7.23 2dy3D1 HIS 128 HA -0.02 -0.01 0.25 -0.75 4.63 4.09 2dy3D1 HIS 128 HB2 -0.02 0.24 -0.10 -0.04 3.26 3.35 2dy3D1 HIS 128 HB3 -0.02 0.00 0.21 -0.04 3.20 3.35 2dy3D1 HIS 128 HD2 -0.02 0.13 -0.13 -0.04 6.97 6.91 2dy3D1 HIS 128 HE1 -0.06 -0.05 -0.01 -0.04 7.75 7.59 2dy3D1 ARG 129 H -0.00 -0.10 -0.36 -0.55 8.46 7.44 2dy3D1 ARG 129 HA 0.03 0.26 0.93 -0.75 4.34 4.81 2dy3D1 ARG 129 HB2 0.00 -0.12 0.18 -0.04 1.90 1.92 2dy3D1 ARG 129 HB3 0.02 0.01 0.17 -0.04 1.80 1.96 2dy3D1 ARG 129 HG2 0.03 0.18 -0.17 -0.04 1.67 1.66 2dy3D1 ARG 129 HG3 0.01 -0.09 -0.14 -0.04 1.67 1.41 2dy3D1 ARG 129 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.16 2dy3D1 ARG 129 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 2dy3D1 SER 130 H -0.01 0.05 0.12 -0.55 8.46 8.07 2dy3D1 SER 130 HA -0.03 0.21 0.56 -0.75 4.49 4.48 2dy3D1 SER 130 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 2dy3D1 SER 130 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.90 2dy3D1 GLY 131 H -0.09 0.23 0.26 -0.55 8.43 8.28 2dy3D1 GLY 131 HA2 -0.10 0.04 0.46 -0.51 4.01 3.91 2dy3D1 GLY 131 HA3 -0.08 0.08 0.44 -0.51 4.01 3.93 2dy3D1 VAL 132 H 0.01 0.65 0.29 -0.55 8.24 8.64 2dy3D1 VAL 132 HA 0.03 0.03 0.57 -0.75 4.13 4.00 2dy3D1 VAL 132 HB 0.16 0.04 0.07 -0.04 2.12 2.35 2dy3D1 VAL 132 HG13 0.12 0.03 -0.25 -0.04 0.97 0.84 2dy3D1 VAL 132 HG23 0.02 0.00 -0.20 -0.04 0.95 0.73 2dy3D1 ASP 133 H -0.03 0.13 0.21 -0.55 8.40 8.16 2dy3D1 ASP 133 HA -0.02 0.24 0.72 -0.75 4.63 4.82 2dy3D1 ASP 133 HB2 -0.19 -0.03 0.15 -0.04 2.71 2.60 2dy3D1 ASP 133 HB3 -0.06 0.11 0.10 -0.04 2.70 2.81 2dy3D1 GLU 134 H -0.76 0.23 0.18 -0.55 8.60 7.70 2dy3D1 GLU 134 HA -3.85 0.09 0.34 -0.75 4.29 0.11 2dy3D1 GLU 134 HB2 -1.37 0.07 0.15 -0.04 2.09 0.90 2dy3D1 GLU 134 HB3 -0.67 -0.01 0.10 -0.04 1.99 1.37 2dy3D1 GLU 134 HG2 -0.47 0.02 -0.15 -0.04 2.34 1.70 2dy3D1 GLU 134 HG3 -1.01 -0.01 0.07 -0.04 2.34 1.35 2dy3D1 GLN 135 H -0.41 0.08 -0.19 -0.55 8.47 7.40 2dy3D1 GLN 135 HA -0.22 0.14 0.45 -0.75 4.36 3.97 2dy3D1 GLN 135 HB2 -0.12 0.06 0.09 -0.04 2.15 2.14 2dy3D1 GLN 135 HB3 -0.17 0.01 0.09 -0.04 2.02 1.91 2dy3D1 GLN 135 HG2 -0.17 -0.12 -0.02 -0.04 2.40 2.04 2dy3D1 GLN 135 HG3 -0.12 0.04 -0.28 -0.04 2.39 1.99 2dy3D1 GLN 135 HE21 -0.06 0.04 -0.00 -0.04 6.97 6.92 2dy3D1 GLN 135 HE22 -0.07 -0.04 -0.01 -0.04 7.69 7.53 2dy3D1 GLU 136 H -0.32 0.38 -0.30 -0.55 8.60 7.82 2dy3D1 GLU 136 HA -0.11 0.17 0.76 -0.75 4.29 4.36 2dy3D1 GLU 136 HB2 -0.07 0.05 0.02 -0.04 2.09 2.05 2dy3D1 GLU 136 HB3 -0.06 -0.04 0.11 -0.04 1.99 1.95 2dy3D1 GLU 136 HG2 -0.08 0.07 -0.05 -0.04 2.34 2.24 2dy3D1 GLU 136 HG3 -0.13 -0.09 -0.04 -0.04 2.34 2.04 2dy3D1 TRP 137 H -0.29 0.29 -0.19 -0.55 7.97 7.24 2dy3D1 TRP 137 HA -0.87 0.01 0.28 -0.75 4.62 3.28 2dy3D1 TRP 137 HB2 -0.18 0.08 0.13 -0.04 3.23 3.22 2dy3D1 TRP 137 HB3 -0.53 0.05 -0.03 -0.04 3.23 2.67 2dy3D1 TRP 137 HD1 -0.23 -0.11 -0.29 -0.04 7.22 6.54 2dy3D1 TRP 137 HE1 -0.03 0.36 -0.08 -0.04 10.20 10.41 2dy3D1 TRP 137 HE3 0.07 0.07 -0.02 -0.04 7.59 7.66 2dy3D1 TRP 137 HZ2 0.01 0.15 -0.03 -0.04 7.44 7.53 2dy3D1 TRP 137 HZ3 0.03 0.04 -0.11 -0.04 7.13 7.05 2dy3D1 TRP 137 HH2 0.02 0.00 -0.01 -0.04 7.19 7.16 2dy3D1 GLU 138 H 0.02 0.21 -0.15 -0.55 8.60 8.14 2dy3D1 GLU 138 HA 0.11 0.10 0.31 -0.75 4.29 4.05 2dy3D1 GLU 138 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 2dy3D1 GLU 138 HB3 0.07 0.05 -0.07 -0.04 1.99 2.00 2dy3D1 GLU 138 HG2 0.17 -0.03 0.04 -0.04 2.34 2.48 2dy3D1 GLU 138 HG3 0.09 0.02 0.02 -0.04 2.34 2.43 2dy3D1 GLY 139 H -0.08 0.12 -0.23 -0.55 8.43 7.69 2dy3D1 GLY 139 HA2 -0.05 0.07 0.39 -0.51 4.01 3.92 2dy3D1 GLY 139 HA3 -0.06 0.02 0.30 -0.51 4.01 3.76 2dy3D1 VAL 140 H -0.16 0.59 -0.10 -0.55 8.24 8.02 2dy3D1 VAL 140 HA -0.03 0.01 0.47 -0.75 4.13 3.82 2dy3D1 VAL 140 HB -0.25 0.12 0.09 -0.04 2.12 2.05 2dy3D1 VAL 140 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.78 2dy3D1 VAL 140 HG23 -0.04 -0.03 -0.01 -0.04 0.95 0.84 2dy3D1 PHE 141 H -0.35 0.82 0.06 -0.55 8.34 8.31 2dy3D1 PHE 141 HA -0.06 -0.01 0.39 -0.75 4.62 4.19 2dy3D1 PHE 141 HB2 -0.24 0.06 0.02 -0.04 3.15 2.95 2dy3D1 PHE 141 HB3 -0.05 0.05 0.02 -0.04 3.06 3.04 2dy3D1 PHE 141 HD2 0.05 -0.00 -0.22 -0.04 7.28 7.07 2dy3D1 PHE 141 HE2 -0.15 -0.04 -0.06 -0.04 7.38 7.10 2dy3D1 PHE 141 HZ -0.74 -0.06 -0.08 -0.04 7.32 6.39 2dy3D1 SER 142 H -0.23 0.47 -0.23 -0.55 8.46 7.93 2dy3D1 SER 142 HA -0.19 0.09 0.41 -0.75 4.49 4.05 2dy3D1 SER 142 HB2 -0.30 0.05 0.13 -0.04 3.95 3.79 2dy3D1 SER 142 HB3 -0.10 0.05 0.17 -0.04 3.93 4.01 2dy3D1 ALA 143 H -0.03 0.45 -0.07 -0.55 8.40 8.20 2dy3D1 ALA 143 HA 0.01 0.05 0.40 -0.75 4.34 4.04 2dy3D1 ALA 143 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2dy3D1 LEU 144 H 0.03 0.50 -0.16 -0.55 8.37 8.20 2dy3D1 LEU 144 HA 0.01 0.02 0.43 -0.75 4.35 4.07 2dy3D1 LEU 144 HB2 0.08 0.09 0.13 -0.04 1.64 1.89 2dy3D1 LEU 144 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.58 2dy3D1 LEU 144 HG 0.06 0.10 0.05 -0.04 1.64 1.81 2dy3D1 LEU 144 HD13 0.12 -0.05 -0.09 -0.04 0.93 0.86 2dy3D1 LEU 144 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.83 2dy3D1 ALA 145 H 0.03 0.54 -0.15 -0.55 8.40 8.28 2dy3D1 ALA 145 HA 0.02 0.01 0.38 -0.75 4.34 4.00 2dy3D1 ALA 145 HB3 0.05 0.00 0.11 -0.04 1.41 1.53 2dy3D1 ALA 146 H 0.03 0.28 -0.45 -0.55 8.40 7.71 2dy3D1 ALA 146 HA 0.04 0.08 0.62 -0.75 4.34 4.33 2dy3D1 ALA 146 HB3 0.04 -0.02 0.12 -0.04 1.41 1.51 2dy3D1 ALA 147 H 0.02 0.47 -0.52 -0.55 8.40 7.83 2dy3D1 ALA 147 HA 0.11 0.14 0.98 -0.75 4.34 4.82 2dy3D1 ALA 147 HB3 -0.00 0.01 0.15 -0.04 1.41 1.52 2dy3D1 PRO 148 HA 0.05 0.11 0.42 -0.51 4.44 4.51 2dy3D1 PRO 148 HB2 0.11 -0.02 0.09 -0.04 2.28 2.42 2dy3D1 PRO 148 HB3 0.07 -0.01 0.09 -0.04 2.02 2.13 2dy3D1 PRO 148 HG2 0.06 -0.02 0.10 -0.04 2.03 2.13 2dy3D1 PRO 148 HG3 0.06 0.05 0.04 -0.04 2.03 2.14 2dy3D1 PRO 148 HD2 0.15 0.03 0.26 -0.04 3.68 4.08 2dy3D1 PRO 148 HD3 0.08 0.56 0.13 -0.04 3.65 4.38 2dy3D1 HIS 149 H 0.42 0.07 -0.15 -0.55 8.41 8.20 2dy3D1 HIS 149 HA 0.03 0.22 0.58 -0.75 4.63 4.71 2dy3D1 HIS 149 HB2 0.03 0.19 0.12 -0.04 3.26 3.56 2dy3D1 HIS 149 HB3 0.03 -0.12 0.13 -0.04 3.20 3.20 2dy3D1 HIS 149 HD2 0.04 -0.10 0.00 -0.04 6.97 6.86 2dy3D1 HIS 149 HE1 0.04 -0.01 0.14 -0.04 7.75 7.88 2dy3D1 ILE 150 H -0.25 0.45 -0.35 -0.55 8.25 7.55 2dy3D1 ILE 150 HA -0.25 0.07 1.06 -0.75 4.18 4.30 2dy3D1 ILE 150 HB -0.20 0.18 0.12 -0.04 1.89 1.95 2dy3D1 ILE 150 HG12 -0.29 -0.03 -0.14 -0.04 1.49 0.99 2dy3D1 ILE 150 HG13 -1.14 -0.02 -0.22 -0.04 1.21 -0.22 2dy3D1 ILE 150 HG23 -0.09 -0.04 -0.20 -0.04 0.93 0.56 2dy3D1 ILE 150 HD13 -0.11 -0.02 -0.22 -0.04 0.88 0.48 2dy3D1 GLU 151 H -0.23 0.67 0.23 -0.55 8.60 8.73 2dy3D1 GLU 151 HA -0.06 0.23 0.96 -0.75 4.29 4.67 2dy3D1 GLU 151 HB2 -0.11 0.07 -0.07 -0.04 2.09 1.95 2dy3D1 GLU 151 HB3 -0.27 -0.07 0.05 -0.04 1.99 1.66 2dy3D1 GLU 151 HG2 0.01 -0.06 -0.51 -0.04 2.34 1.74 2dy3D1 GLU 151 HG3 0.03 0.05 -0.07 -0.04 2.34 2.32 2dy3D1 VAL 152 H -0.03 0.26 0.05 -0.55 8.24 7.97 2dy3D1 VAL 152 HA 0.01 0.13 0.67 -0.75 4.13 4.19 2dy3D1 VAL 152 HB -0.02 -0.00 0.15 -0.04 2.12 2.21 2dy3D1 VAL 152 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.80 2dy3D1 VAL 152 HG23 0.01 0.02 -0.06 -0.04 0.95 0.87 2dy3D1 THR 153 H 0.04 0.55 0.42 -0.55 8.28 8.74 2dy3D1 THR 153 HA 0.03 0.10 0.53 -0.75 4.39 4.29 2dy3D1 THR 153 HB 0.05 -0.02 0.05 -0.04 4.32 4.37 2dy3D1 THR 153 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 2dy3D1 GLY 154 H 0.05 0.21 0.09 -0.55 8.43 8.23 2dy3D1 GLY 154 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.61 2dy3D1 GLY 154 HA3 0.07 0.51 0.43 -0.51 4.01 4.52 2dy3D1 MET 155 H 0.05 0.26 0.15 -0.55 8.47 8.39 2dy3D1 MET 155 HA 0.15 0.16 0.94 -0.75 4.52 5.02 2dy3D1 MET 155 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 2dy3D1 MET 155 HB3 -0.09 -0.04 -0.05 -0.04 2.03 1.80 2dy3D1 MET 155 HG2 -0.23 0.03 -0.04 -0.04 2.63 2.35 2dy3D1 MET 155 HG3 -0.16 -0.02 -0.12 -0.04 2.56 2.22 2dy3D1 MET 155 HE3 -0.50 0.03 -0.25 -0.04 2.10 1.34 2dy3D1 PHE 156 H -0.01 0.61 0.38 -0.55 8.34 8.76 2dy3D1 PHE 156 HA -0.26 0.18 0.79 -0.75 4.62 4.57 2dy3D1 PHE 156 HB2 -0.46 0.20 0.13 -0.04 3.15 2.97 2dy3D1 PHE 156 HB3 -1.11 -0.00 -0.22 -0.04 3.06 1.68 2dy3D1 PHE 156 HD2 -0.16 0.02 -0.34 -0.04 7.28 6.76 2dy3D1 PHE 156 HE2 -0.18 0.02 -0.26 -0.04 7.38 6.92 2dy3D1 PHE 156 HZ 0.19 -0.05 -0.15 -0.04 7.32 7.28 2dy3D1 THR 157 H -0.34 0.48 0.36 -0.55 8.28 8.24 2dy3D1 THR 157 HA -0.29 0.17 0.80 -0.75 4.39 4.32 2dy3D1 THR 157 HB -0.23 0.01 -0.11 -0.04 4.32 3.95 2dy3D1 THR 157 HG23 -0.46 -0.00 -0.19 -0.04 1.22 0.52 2dy3D1 HIS 158 H -0.05 0.16 0.15 -0.55 8.41 8.12 2dy3D1 HIS 158 HA -0.10 0.24 1.00 -0.75 4.63 5.02 2dy3D1 HIS 158 HB2 -0.16 -0.00 -0.05 -0.04 3.26 3.01 2dy3D1 HIS 158 HB3 -0.11 -0.05 0.09 -0.04 3.20 3.09 2dy3D1 HIS 158 HD2 -0.07 -0.03 -0.05 -0.04 6.97 6.77 2dy3D1 HIS 158 HE1 0.00 -0.09 0.03 -0.04 7.75 7.65 2dy3D1 LEU 159 H -0.18 0.25 0.17 -0.55 8.37 8.06 2dy3D1 LEU 159 HA -0.13 0.04 0.52 -0.75 4.35 4.04 2dy3D1 LEU 159 HB2 -0.13 0.00 0.16 -0.04 1.64 1.64 2dy3D1 LEU 159 HB3 -0.10 -0.14 -0.04 -0.04 1.64 1.32 2dy3D1 LEU 159 HG -0.05 0.00 0.00 -0.04 1.64 1.56 2dy3D1 LEU 159 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.67 2dy3D1 LEU 159 HD23 -0.04 0.09 -0.01 -0.04 0.89 0.89 2dy3D1 ALA 160 H -0.10 0.09 0.21 -0.55 8.40 8.06 2dy3D1 ALA 160 HA -0.15 0.22 0.85 -0.75 4.34 4.51 2dy3D1 ALA 160 HB3 -0.06 0.02 0.08 -0.04 1.41 1.42 2dy3D1 CYS 161 H -0.05 0.08 0.08 -0.55 8.50 8.06 2dy3D1 CYS 161 HA -0.03 0.23 1.00 -0.75 4.58 5.01 2dy3D1 CYS 161 HB2 -0.02 0.08 0.11 -0.04 2.97 3.09 2dy3D1 CYS 161 HB3 -0.01 0.05 0.17 -0.04 2.97 3.14 2dy3D1 ALA 162 H -0.05 0.15 -0.35 -0.55 8.40 7.60 2dy3D1 ALA 162 HA -0.01 0.18 0.32 -0.75 4.34 4.08 2dy3D1 ALA 162 HB3 -0.01 -0.01 -0.08 -0.04 1.41 1.27 2dy3D1 ASP 163 H -0.00 -0.01 -0.48 -0.55 8.40 7.36 2dy3D1 ASP 163 HA 0.04 0.03 0.27 -0.75 4.63 4.22 2dy3D1 ASP 163 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 2dy3D1 ASP 163 HB3 0.03 0.07 -0.02 -0.04 2.70 2.75 2dy3D1 GLU 164 H 0.01 0.04 -0.19 -0.55 8.60 7.91 2dy3D1 GLU 164 HA 0.01 0.13 0.53 -0.75 4.29 4.21 2dy3D1 GLU 164 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 2dy3D1 GLU 164 HB3 0.01 0.05 0.01 -0.04 1.99 2.01 2dy3D1 GLU 164 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 2dy3D1 GLU 164 HG3 0.01 -0.12 0.02 -0.04 2.34 2.21 2dy3D1 PRO 165 HA 0.01 0.11 0.09 -0.51 4.44 4.15 2dy3D1 PRO 165 HB2 0.01 -0.02 0.04 -0.04 2.28 2.26 2dy3D1 PRO 165 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2dy3D1 PRO 165 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2dy3D1 PRO 165 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 2dy3D1 PRO 165 HD2 0.01 0.01 0.16 -0.04 3.68 3.82 2dy3D1 PRO 165 HD3 0.02 0.42 0.41 -0.04 3.65 4.47 2dy3D1 THR 170 HA -0.02 -0.12 0.25 -0.75 4.39 3.74 2dy3D1 THR 170 HB -0.00 0.06 0.06 -0.04 4.32 4.40 2dy3D1 THR 170 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 2dy3D1 ASP 171 H 0.00 0.28 0.09 -0.55 8.40 8.22 2dy3D1 ASP 171 HA 0.01 0.09 0.48 -0.75 4.63 4.46 2dy3D1 ASP 171 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 2dy3D1 ASP 171 HB3 0.01 0.03 0.03 -0.04 2.70 2.74 2dy3D1 ARG 172 H 0.01 0.19 -0.14 -0.55 8.46 7.98 2dy3D1 ARG 172 HA 0.03 0.13 0.59 -0.75 4.34 4.34 2dy3D1 ARG 172 HB2 0.03 0.04 0.05 -0.04 1.90 1.97 2dy3D1 ARG 172 HB3 0.02 0.04 0.08 -0.04 1.80 1.90 2dy3D1 ARG 172 HG2 0.01 -0.01 0.07 -0.04 1.67 1.70 2dy3D1 ARG 172 HG3 0.01 -0.01 -0.05 -0.04 1.67 1.58 2dy3D1 ARG 172 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 2dy3D1 ARG 172 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 2dy3D1 GLN 173 H 0.01 0.18 -0.35 -0.55 8.47 7.77 2dy3D1 GLN 173 HA 0.05 0.32 0.63 -0.75 4.36 4.60 2dy3D1 GLN 173 HB2 -0.02 0.16 0.13 -0.04 2.15 2.38 2dy3D1 GLN 173 HB3 -0.02 -0.05 -0.04 -0.04 2.02 1.87 2dy3D1 GLN 173 HG2 -0.01 0.14 -0.06 -0.04 2.40 2.43 2dy3D1 GLN 173 HG3 -0.01 0.01 0.01 -0.04 2.39 2.35 2dy3D1 GLN 173 HE21 -0.08 0.44 0.03 -0.04 6.97 7.32 2dy3D1 GLN 173 HE22 -0.05 -0.11 -0.06 -0.04 7.69 7.44 2dy3D1 ILE 174 H 0.03 0.40 -0.13 -0.55 8.25 8.00 2dy3D1 ILE 174 HA 0.12 0.03 0.38 -0.75 4.18 3.96 2dy3D1 ILE 174 HB 0.04 0.08 0.14 -0.04 1.89 2.11 2dy3D1 ILE 174 HG12 0.02 0.03 -0.04 -0.04 1.49 1.46 2dy3D1 ILE 174 HG13 0.02 0.01 -0.01 -0.04 1.21 1.19 2dy3D1 ILE 174 HG23 0.08 0.01 -0.18 -0.04 0.93 0.81 2dy3D1 ILE 174 HD13 -0.03 0.07 -0.05 -0.04 0.88 0.83 2dy3D1 ILE 175 H 0.06 0.38 -0.23 -0.55 8.25 7.91 2dy3D1 ILE 175 HA 0.06 0.08 0.41 -0.75 4.18 3.97 2dy3D1 ILE 175 HB 0.06 0.05 0.13 -0.04 1.89 2.08 2dy3D1 ILE 175 HG12 0.03 -0.01 0.03 -0.04 1.49 1.50 2dy3D1 ILE 175 HG13 0.04 0.23 0.15 -0.04 1.21 1.58 2dy3D1 ILE 175 HG23 0.05 -0.00 -0.09 -0.04 0.93 0.84 2dy3D1 ILE 175 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.81 2dy3D1 ALA 176 H 0.11 0.37 -0.31 -0.55 8.40 8.03 2dy3D1 ALA 176 HA 0.22 0.04 0.44 -0.75 4.34 4.28 2dy3D1 ALA 176 HB3 0.23 0.04 0.14 -0.04 1.41 1.79 2dy3D1 PHE 177 H 0.22 0.63 -0.10 -0.55 8.34 8.54 2dy3D1 PHE 177 HA -0.15 -0.02 0.35 -0.75 4.62 4.04 2dy3D1 PHE 177 HB2 -0.03 0.03 0.05 -0.04 3.15 3.16 2dy3D1 PHE 177 HB3 -0.03 0.11 0.14 -0.04 3.06 3.24 2dy3D1 PHE 177 HD2 -0.09 0.01 -0.13 -0.04 7.28 7.03 2dy3D1 PHE 177 HE2 -0.10 0.01 -0.25 -0.04 7.38 7.00 2dy3D1 PHE 177 HZ -0.09 0.25 -0.28 -0.04 7.32 7.16 2dy3D1 ARG 178 H 0.08 0.76 -0.16 -0.55 8.46 8.58 2dy3D1 ARG 178 HA -0.22 0.01 0.41 -0.75 4.34 3.79 2dy3D1 ARG 178 HB2 0.02 0.12 0.14 -0.04 1.90 2.14 2dy3D1 ARG 178 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.73 2dy3D1 ARG 178 HG2 0.01 -0.02 0.02 -0.04 1.67 1.65 2dy3D1 ARG 178 HG3 0.11 0.04 0.06 -0.04 1.67 1.84 2dy3D1 ARG 178 HD2 0.05 -0.03 -0.12 -0.04 3.22 3.08 2dy3D1 ARG 178 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2dy3D1 ARG 179 H -0.01 0.30 -0.56 -0.55 8.46 7.64 2dy3D1 ARG 179 HA 0.01 0.02 0.44 -0.75 4.34 4.06 2dy3D1 ARG 179 HB2 0.12 0.14 0.18 -0.04 1.90 2.30 2dy3D1 ARG 179 HB3 0.26 0.20 0.22 -0.04 1.80 2.43 2dy3D1 ARG 179 HG2 0.29 -0.05 -0.04 -0.04 1.67 1.83 2dy3D1 ARG 179 HG3 0.13 -0.01 0.04 -0.04 1.67 1.80 2dy3D1 ARG 179 HD2 0.44 -0.04 0.00 -0.04 3.22 3.58 2dy3D1 ARG 179 HD3 0.18 -0.03 -0.01 -0.04 3.22 3.32 2dy3D1 ALA 180 H -0.42 0.49 -0.12 -0.55 8.40 7.80 2dy3D1 ALA 180 HA -0.62 -0.01 0.46 -0.75 4.34 3.42 2dy3D1 ALA 180 HB3 -1.52 0.02 0.06 -0.04 1.41 -0.08 2dy3D1 LEU 181 H -0.56 0.64 -0.04 -0.55 8.37 7.86 2dy3D1 LEU 181 HA -0.49 0.00 0.33 -0.75 4.35 3.44 2dy3D1 LEU 181 HB2 -0.68 -0.01 0.07 -0.04 1.64 0.99 2dy3D1 LEU 181 HB3 -0.34 0.08 0.12 -0.04 1.64 1.46 2dy3D1 LEU 181 HG -0.20 0.03 -0.16 -0.04 1.64 1.27 2dy3D1 LEU 181 HD13 -0.26 0.02 0.01 -0.04 0.93 0.65 2dy3D1 LEU 181 HD23 -0.18 -0.00 -0.02 -0.04 0.89 0.64 2dy3D1 ALA 182 H -0.19 0.52 -0.26 -0.55 8.40 7.91 2dy3D1 ALA 182 HA -0.11 0.06 0.38 -0.75 4.34 3.91 2dy3D1 ALA 182 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 2dy3D1 LEU 183 H -0.08 0.38 -0.29 -0.55 8.37 7.84 2dy3D1 LEU 183 HA 0.04 0.02 0.42 -0.75 4.35 4.08 2dy3D1 LEU 183 HB2 0.19 0.18 0.19 -0.04 1.64 2.16 2dy3D1 LEU 183 HB3 0.40 0.02 0.05 -0.04 1.64 2.08 2dy3D1 LEU 183 HG 0.22 -0.00 0.02 -0.04 1.64 1.84 2dy3D1 LEU 183 HD13 0.48 -0.03 -0.07 -0.04 0.93 1.27 2dy3D1 LEU 183 HD23 0.34 -0.00 -0.03 -0.04 0.89 1.16 2dy3D1 ALA 184 H -0.41 0.67 -0.10 -0.55 8.40 8.02 2dy3D1 ALA 184 HA -0.58 -0.05 0.35 -0.75 4.34 3.31 2dy3D1 ALA 184 HB3 -1.02 0.01 0.04 -0.04 1.41 0.40 2dy3D1 ARG 185 H -0.21 0.58 -0.16 -0.55 8.46 8.12 2dy3D1 ARG 185 HA -0.10 0.19 0.37 -0.75 4.34 4.06 2dy3D1 ARG 185 HB2 -0.11 0.03 0.10 -0.04 1.90 1.88 2dy3D1 ARG 185 HB3 -0.07 -0.09 -0.03 -0.04 1.80 1.56 2dy3D1 ARG 185 HG2 -0.09 0.05 0.01 -0.04 1.67 1.60 2dy3D1 ARG 185 HG3 -0.16 -0.01 -0.01 -0.04 1.67 1.44 2dy3D1 ARG 185 HD2 -0.12 -0.10 -0.10 -0.04 3.22 2.87 2dy3D1 ARG 185 HD3 -0.07 -0.10 -0.02 -0.04 3.22 2.98 2dy3D1 LYS 186 H -0.08 0.40 -0.33 -0.55 8.42 7.86 2dy3D1 LYS 186 HA -0.07 0.01 0.41 -0.75 4.32 3.93 2dy3D1 LYS 186 HB2 -0.07 0.13 0.17 -0.04 1.87 2.06 2dy3D1 LYS 186 HB3 -0.17 0.04 0.05 -0.04 1.79 1.67 2dy3D1 LYS 186 HG2 -0.08 -0.07 0.01 -0.04 1.46 1.28 2dy3D1 LYS 186 HG3 -0.11 -0.02 0.05 -0.04 1.46 1.34 2dy3D1 LYS 186 HD2 -0.05 0.05 0.05 -0.04 1.69 1.69 2dy3D1 LYS 186 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.58 2dy3D1 LYS 186 HE2 -0.04 0.01 0.04 -0.04 2.99 2.95 2dy3D1 LYS 186 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2dy3D1 HIS 187 H 0.03 0.33 -0.45 -0.55 8.41 7.77 2dy3D1 HIS 187 HA 0.02 0.06 0.54 -0.75 4.63 4.51 2dy3D1 HIS 187 HB2 0.03 0.12 0.09 -0.04 3.26 3.46 2dy3D1 HIS 187 HB3 0.06 0.00 0.02 -0.04 3.20 3.24 2dy3D1 HIS 187 HD2 0.28 0.04 -0.13 -0.04 6.97 7.10 2dy3D1 HIS 187 HE1 0.06 -0.05 -0.02 -0.04 7.75 7.71 2dy3D1 GLY 188 H 0.00 0.45 -0.61 -0.55 8.43 7.72 2dy3D1 GLY 188 HA2 0.00 0.00 0.25 -0.51 4.01 3.75 2dy3D1 GLY 188 HA3 0.03 0.15 0.71 -0.51 4.01 4.39 2dy3D1 LEU 189 H -0.02 0.42 -0.13 -0.55 8.37 8.09 2dy3D1 LEU 189 HA -0.03 0.10 0.68 -0.75 4.35 4.34 2dy3D1 LEU 189 HB2 -0.17 -0.01 -0.07 -0.04 1.64 1.35 2dy3D1 LEU 189 HB3 -0.10 -0.10 -0.07 -0.04 1.64 1.33 2dy3D1 LEU 189 HG -0.00 0.11 -0.09 -0.04 1.64 1.62 2dy3D1 LEU 189 HD13 -0.08 -0.04 0.01 -0.04 0.93 0.77 2dy3D1 LEU 189 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.72 2dy3D1 GLU 190 H -0.03 0.22 0.14 -0.55 8.60 8.38 2dy3D1 GLU 190 HA -0.05 0.07 0.27 -0.75 4.29 3.83 2dy3D1 GLU 190 HB2 -0.02 0.03 0.08 -0.04 2.09 2.15 2dy3D1 GLU 190 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 2dy3D1 GLU 190 HG2 -0.02 0.00 -0.44 -0.04 2.34 1.84 2dy3D1 GLU 190 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.23 2dy3D1 CYS 191 H -0.04 0.10 -0.25 -0.55 8.50 7.75 2dy3D1 CYS 191 HA -0.03 -0.01 -0.07 -0.75 4.58 3.71 2dy3D1 CYS 191 HB2 -0.12 0.25 -0.12 -0.04 2.97 2.93 2dy3D1 CYS 191 HB3 -0.10 -0.17 0.04 -0.04 2.97 2.70 2dy3D1 PRO 192 HA 0.00 0.07 0.37 -0.51 4.44 4.37 2dy3D1 PRO 192 HB2 0.02 0.04 0.06 -0.04 2.28 2.36 2dy3D1 PRO 192 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 2dy3D1 PRO 192 HG2 0.02 0.03 0.07 -0.04 2.03 2.10 2dy3D1 PRO 192 HG3 0.00 -0.01 -0.03 -0.04 2.03 1.95 2dy3D1 PRO 192 HD2 0.01 0.47 0.10 -0.04 3.68 4.22 2dy3D1 PRO 192 HD3 -0.01 -0.10 0.03 -0.04 3.65 3.53 2dy3D1 VAL 193 H 0.04 0.65 0.09 -0.55 8.24 8.47 2dy3D1 VAL 193 HA 0.07 0.14 1.05 -0.75 4.13 4.63 2dy3D1 VAL 193 HB 0.08 -0.02 0.04 -0.04 2.12 2.17 2dy3D1 VAL 193 HG13 0.07 -0.00 -0.25 -0.04 0.97 0.74 2dy3D1 VAL 193 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 2dy3D1 ASN 194 H 0.11 0.14 0.19 -0.55 8.53 8.43 2dy3D1 ASN 194 HA 0.13 0.22 0.92 -0.75 4.76 5.27 2dy3D1 ASN 194 HB2 0.16 -0.06 0.05 -0.04 2.88 2.99 2dy3D1 ASN 194 HB3 0.30 0.05 0.13 -0.04 2.79 3.23 2dy3D1 ASN 194 HD21 -0.04 0.36 0.02 -0.04 7.03 7.33 2dy3D1 ASN 194 HD22 0.03 -0.08 -0.00 -0.04 7.74 7.64 2dy3D1 HIS 195 H -0.10 0.42 0.30 -0.55 8.41 8.49 2dy3D1 HIS 195 HA 0.04 0.22 0.71 -0.75 4.63 4.84 2dy3D1 HIS 195 HB2 -0.03 -0.10 -0.22 -0.04 3.26 2.88 2dy3D1 HIS 195 HB3 -0.00 0.19 -0.26 -0.04 3.20 3.08 2dy3D1 HIS 195 HD2 0.03 0.08 -0.59 -0.04 6.97 6.44 2dy3D1 HIS 195 HE1 -0.76 -0.07 -0.27 -0.04 7.75 6.61 2dy3D1 VAL 196 H 0.05 0.17 0.27 -0.55 8.24 8.18 2dy3D1 VAL 196 HA -0.12 0.28 0.99 -0.75 4.13 4.52 2dy3D1 VAL 196 HB -0.22 -0.11 0.06 -0.04 2.12 1.80 2dy3D1 VAL 196 HG13 -0.71 -0.03 -0.19 -0.04 0.97 -0.00 2dy3D1 VAL 196 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.85 2dy3D1 CYS 197 H 0.07 0.14 0.23 -0.55 8.50 8.39 2dy3D1 CYS 197 HA 0.07 -0.03 0.59 -0.75 4.58 4.45 2dy3D1 CYS 197 HB2 0.10 0.05 0.19 -0.04 2.97 3.27 2dy3D1 CYS 197 HB3 0.19 0.02 -0.09 -0.04 2.97 3.05 2dy3D1 ASN 198 H 0.07 0.00 0.21 -0.55 8.53 8.27 2dy3D1 ASN 198 HA 0.12 0.47 0.65 -0.75 4.76 5.24 2dy3D1 ASN 198 HB2 0.21 -0.13 0.22 -0.04 2.88 3.15 2dy3D1 ASN 198 HB3 0.24 0.12 0.12 -0.04 2.79 3.23 2dy3D1 ASN 198 HD21 -0.07 -0.06 -0.04 -0.04 7.03 6.81 2dy3D1 ASN 198 HD22 -0.09 0.09 0.05 -0.04 7.74 7.75 2dy3D1 SER 199 H 0.17 0.05 0.19 -0.55 8.46 8.32 2dy3D1 SER 199 HA 0.12 0.16 0.29 -0.75 4.49 4.30 2dy3D1 SER 199 HB2 0.17 0.02 0.20 -0.04 3.95 4.30 2dy3D1 SER 199 HB3 0.06 0.16 -0.01 -0.04 3.93 4.10 2dy3D1 PRO 200 HA 0.06 0.12 0.34 -0.51 4.44 4.45 2dy3D1 PRO 200 HB2 0.05 0.31 -0.53 -0.04 2.28 2.07 2dy3D1 PRO 200 HB3 0.09 0.05 -0.12 -0.04 2.02 2.00 2dy3D1 PRO 200 HG2 0.05 -0.08 -0.13 -0.04 2.03 1.84 2dy3D1 PRO 200 HG3 0.08 0.07 -0.10 -0.04 2.03 2.03 2dy3D1 PRO 200 HD2 0.15 -0.07 -0.01 -0.04 3.68 3.70 2dy3D1 PRO 200 HD3 0.19 0.12 0.10 -0.04 3.65 4.02 2dy3D1 ALA 201 H 0.08 -0.00 -0.36 -0.55 8.40 7.57 2dy3D1 ALA 201 HA 0.05 0.16 0.39 -0.75 4.34 4.19 2dy3D1 ALA 201 HB3 0.06 -0.03 0.04 -0.04 1.41 1.44 2dy3D1 PHE 202 H 0.21 0.47 -0.18 -0.55 8.34 8.29 2dy3D1 PHE 202 HA 0.13 0.09 0.29 -0.75 4.62 4.37 2dy3D1 PHE 202 HB2 -0.05 -0.04 -0.12 -0.04 3.15 2.90 2dy3D1 PHE 202 HB3 -0.06 -0.00 0.00 -0.04 3.06 2.96 2dy3D1 PHE 202 HD2 -0.36 -0.07 -0.12 -0.04 7.28 6.69 2dy3D1 PHE 202 HE2 -0.46 0.03 -0.11 -0.04 7.38 6.79 2dy3D1 PHE 202 HZ -0.18 0.17 -0.26 -0.04 7.32 7.01 2dy3D1 LEU 203 H 0.03 0.41 -0.21 -0.55 8.37 8.05 2dy3D1 LEU 203 HA -0.33 0.13 0.45 -0.75 4.35 3.84 2dy3D1 LEU 203 HB2 -0.08 0.04 0.02 -0.04 1.64 1.59 2dy3D1 LEU 203 HB3 -0.16 -0.00 0.00 -0.04 1.64 1.44 2dy3D1 LEU 203 HG -0.65 0.02 -0.05 -0.04 1.64 0.91 2dy3D1 LEU 203 HD13 0.01 0.09 -0.08 -0.04 0.93 0.90 2dy3D1 LEU 203 HD23 -0.41 -0.03 -0.09 -0.04 0.89 0.32 2dy3D1 THR 204 H 0.01 0.15 -0.55 -0.55 8.28 7.35 2dy3D1 THR 204 HA 0.00 0.23 1.01 -0.75 4.39 4.88 2dy3D1 THR 204 HB 0.01 -0.07 0.12 -0.04 4.32 4.35 2dy3D1 THR 204 HG23 0.05 0.00 -0.18 -0.04 1.22 1.06 2dy3D1 ARG 205 H 0.02 0.52 -0.05 -0.55 8.46 8.40 2dy3D1 ARG 205 HA -0.04 0.14 0.94 -0.75 4.34 4.62 2dy3D1 ARG 205 HB2 0.05 0.12 0.15 -0.04 1.90 2.18 2dy3D1 ARG 205 HB3 0.00 -0.14 0.07 -0.04 1.80 1.69 2dy3D1 ARG 205 HG2 0.01 0.02 -0.35 -0.04 1.67 1.31 2dy3D1 ARG 205 HG3 0.01 -0.10 -0.07 -0.04 1.67 1.48 2dy3D1 ARG 205 HD2 -0.01 0.25 0.14 -0.04 3.22 3.56 2dy3D1 ARG 205 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 2dy3D1 SER 206 H -0.16 0.24 -0.05 -0.55 8.46 7.95 2dy3D1 SER 206 HA -1.27 0.19 0.40 -0.75 4.49 3.06 2dy3D1 SER 206 HB2 -0.18 -0.05 0.04 -0.04 3.95 3.72 2dy3D1 SER 206 HB3 -0.28 0.08 0.06 -0.04 3.93 3.74 2dy3D1 ASP 207 H -0.13 0.06 -0.28 -0.55 8.40 7.51 2dy3D1 ASP 207 HA -0.08 0.15 0.46 -0.75 4.63 4.42 2dy3D1 ASP 207 HB2 -0.02 0.02 0.11 -0.04 2.71 2.78 2dy3D1 ASP 207 HB3 -0.05 0.01 0.06 -0.04 2.70 2.69 2dy3D1 LEU 208 H -0.06 0.52 -0.58 -0.55 8.37 7.70 2dy3D1 LEU 208 HA 0.06 0.17 0.84 -0.75 4.35 4.67 2dy3D1 LEU 208 HB2 0.06 0.15 0.02 -0.04 1.64 1.83 2dy3D1 LEU 208 HB3 0.08 -0.10 0.05 -0.04 1.64 1.63 2dy3D1 LEU 208 HG 0.03 -0.03 -0.03 -0.04 1.64 1.57 2dy3D1 LEU 208 HD13 0.02 0.05 -0.29 -0.04 0.93 0.66 2dy3D1 LEU 208 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 2dy3D1 HIS 209 H 0.05 0.37 -0.18 -0.55 8.41 8.10 2dy3D1 HIS 209 HA 0.13 -0.05 0.39 -0.75 4.63 4.35 2dy3D1 HIS 209 HB2 0.07 0.05 0.14 -0.04 3.26 3.48 2dy3D1 HIS 209 HB3 0.11 0.09 -0.01 -0.04 3.20 3.34 2dy3D1 HIS 209 HD2 0.16 -0.15 -0.15 -0.04 6.97 6.78 2dy3D1 HIS 209 HE1 -0.25 0.07 -0.01 -0.04 7.75 7.51 2dy3D1 MET 210 H 0.13 0.03 -0.25 -0.55 8.47 7.83 2dy3D1 MET 210 HA 0.09 0.01 0.26 -0.75 4.52 4.12 2dy3D1 MET 210 HB2 0.13 0.22 -0.24 -0.04 2.15 2.22 2dy3D1 MET 210 HB3 0.12 -0.22 0.24 -0.04 2.03 2.13 2dy3D1 MET 210 HG2 0.11 0.01 -0.01 -0.04 2.63 2.70 2dy3D1 MET 210 HG3 0.11 -0.02 -0.18 -0.04 2.56 2.42 2dy3D1 MET 210 HE3 0.14 -0.01 -0.05 -0.04 2.10 2.13 2dy3D1 GLU 211 H 0.09 0.09 0.30 -0.55 8.60 8.54 2dy3D1 GLU 211 HA 0.05 0.13 0.63 -0.75 4.29 4.35 2dy3D1 GLU 211 HB2 0.08 -0.15 0.30 -0.04 2.09 2.27 2dy3D1 GLU 211 HB3 0.04 0.00 0.21 -0.04 1.99 2.21 2dy3D1 GLU 211 HG2 0.04 0.35 0.28 -0.04 2.34 2.97 2dy3D1 GLU 211 HG3 0.04 -0.03 0.08 -0.04 2.34 2.39 2dy3D1 MET 212 H 0.09 0.34 0.15 -0.55 8.47 8.50 2dy3D1 MET 212 HA -0.04 0.19 0.71 -0.75 4.52 4.62 2dy3D1 MET 212 HB2 -0.02 0.04 -0.31 -0.04 2.15 1.81 2dy3D1 MET 212 HB3 0.01 -0.05 -0.26 -0.04 2.03 1.69 2dy3D1 MET 212 HG2 -0.26 -0.03 -0.36 -0.04 2.63 1.93 2dy3D1 MET 212 HG3 -0.15 0.08 -0.21 -0.04 2.56 2.24 2dy3D1 MET 212 HE3 -0.13 -0.00 -0.35 -0.04 2.10 1.58 2dy3D1 VAL 213 H -0.15 0.67 0.30 -0.55 8.24 8.51 2dy3D1 VAL 213 HA -0.05 -0.01 0.94 -0.75 4.13 4.26 2dy3D1 VAL 213 HB -0.47 -0.11 0.03 -0.04 2.12 1.52 2dy3D1 VAL 213 HG13 -0.12 0.03 -0.08 -0.04 0.97 0.76 2dy3D1 VAL 213 HG23 -0.62 0.06 -0.03 -0.04 0.95 0.32 2dy3D1 ARG 214 H -0.08 0.55 0.11 -0.55 8.46 8.49 2dy3D1 ARG 214 HA -0.13 0.54 0.96 -0.75 4.34 4.96 2dy3D1 ARG 214 HB2 -0.02 -0.09 -0.09 -0.04 1.90 1.65 2dy3D1 ARG 214 HB3 -0.17 0.02 -0.26 -0.04 1.80 1.36 2dy3D1 ARG 214 HG2 0.04 -0.02 -0.26 -0.04 1.67 1.38 2dy3D1 ARG 214 HG3 0.01 0.03 -0.00 -0.04 1.67 1.66 2dy3D1 ARG 214 HD2 -0.08 -0.06 -0.19 -0.04 3.22 2.85 2dy3D1 ARG 214 HD3 -0.06 0.03 -0.25 -0.04 3.22 2.90 2dy3D1 PRO 215 HA 0.08 -0.16 0.68 -0.51 4.44 4.53 2dy3D1 PRO 215 HB2 -0.08 -0.14 -0.09 -0.04 2.28 1.94 2dy3D1 PRO 215 HB3 -0.09 0.05 -0.20 -0.04 2.02 1.74 2dy3D1 PRO 215 HG2 -0.01 0.03 -0.07 -0.04 2.03 1.94 2dy3D1 PRO 215 HG3 -0.59 0.12 -0.12 -0.04 2.03 1.40 2dy3D1 PRO 215 HD2 -0.17 0.34 -0.04 -0.04 3.68 3.77 2dy3D1 PRO 215 HD3 -0.48 0.09 -0.25 -0.04 3.65 2.97 2dy3D1 GLY 216 H 0.16 -0.12 0.19 -0.55 8.43 8.12 2dy3D1 GLY 216 HA2 0.06 0.29 0.97 -0.51 4.01 4.82 2dy3D1 GLY 216 HA3 0.11 0.04 0.38 -0.51 4.01 4.04 2dy3D1 LEU 217 H 0.23 0.05 0.18 -0.55 8.37 8.29 2dy3D1 LEU 217 HA 0.13 0.12 0.31 -0.75 4.35 4.15 2dy3D1 LEU 217 HB2 0.11 -0.07 0.18 -0.04 1.64 1.81 2dy3D1 LEU 217 HB3 -0.00 0.02 0.05 -0.04 1.64 1.67 2dy3D1 LEU 217 HG -1.42 -0.03 -0.06 -0.04 1.64 0.09 2dy3D1 LEU 217 HD13 -0.13 0.05 -0.42 -0.04 0.93 0.40 2dy3D1 LEU 217 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.51 2dy3D1 ALA 218 H -0.03 -0.04 -0.20 -0.55 8.40 7.57 2dy3D1 ALA 218 HA -0.09 0.18 0.34 -0.75 4.34 4.02 2dy3D1 ALA 218 HB3 -0.19 0.02 -0.04 -0.04 1.41 1.16 2dy3D1 PHE 219 H -0.17 0.36 -0.34 -0.55 8.34 7.64 2dy3D1 PHE 219 HA -0.28 0.10 0.31 -0.75 4.62 3.99 2dy3D1 PHE 219 HB2 -0.95 0.18 0.05 -0.04 3.15 2.39 2dy3D1 PHE 219 HB3 -0.68 -0.00 -0.07 -0.04 3.06 2.26 2dy3D1 PHE 219 HD2 -0.26 -0.00 -0.11 -0.04 7.28 6.86 2dy3D1 PHE 219 HE2 -0.20 0.14 -0.04 -0.04 7.38 7.23 2dy3D1 PHE 219 HZ -0.25 0.05 -0.19 -0.04 7.32 6.89 2dy3D1 TYR 220 H -0.30 0.33 -0.33 -0.55 8.29 7.44 2dy3D1 TYR 220 HA -0.09 0.14 0.60 -0.75 4.56 4.46 2dy3D1 TYR 220 HB2 -0.11 0.01 0.05 -0.04 3.06 2.98 2dy3D1 TYR 220 HB3 -0.31 -0.05 0.14 -0.04 2.98 2.72 2dy3D1 TYR 220 HD2 -0.55 -0.04 -0.12 -0.04 7.15 6.39 2dy3D1 TYR 220 HE2 -0.73 -0.09 -0.18 -0.04 6.85 5.82 2dy3D1 GLY 221 H -0.05 0.45 -0.68 -0.55 8.43 7.59 2dy3D1 GLY 221 HA2 0.01 0.03 0.12 -0.51 4.01 3.66 2dy3D1 GLY 221 HA3 0.07 0.17 -0.12 -0.51 4.01 3.63 2dy3D1 LEU 222 H 0.04 0.29 -0.26 -0.55 8.37 7.88 2dy3D1 LEU 222 HA 0.05 0.14 0.82 -0.75 4.35 4.61 2dy3D1 LEU 222 HB2 -0.02 -0.01 -0.11 -0.04 1.64 1.46 2dy3D1 LEU 222 HB3 -0.01 -0.03 -0.12 -0.04 1.64 1.44 2dy3D1 LEU 222 HG 0.13 0.14 -0.20 -0.04 1.64 1.66 2dy3D1 LEU 222 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 2dy3D1 LEU 222 HD23 0.08 0.00 -0.04 -0.04 0.89 0.90 2dy3D1 GLU 223 H 0.04 0.12 0.09 -0.55 8.60 8.30 2dy3D1 GLU 223 HA 0.03 0.15 0.58 -0.75 4.29 4.30 2dy3D1 GLU 223 HB2 0.06 -0.09 0.10 -0.04 2.09 2.12 2dy3D1 GLU 223 HB3 0.09 0.14 -0.02 -0.04 1.99 2.16 2dy3D1 GLU 223 HG2 0.08 -0.03 -0.03 -0.04 2.34 2.31 2dy3D1 GLU 223 HG3 0.09 0.10 0.11 -0.04 2.34 2.60 2dy3D1 PRO 224 HA 0.12 0.06 0.55 -0.51 4.44 4.65 2dy3D1 PRO 224 HB2 0.10 0.09 -0.08 -0.04 2.28 2.35 2dy3D1 PRO 224 HB3 0.19 -0.07 0.05 -0.04 2.02 2.15 2dy3D1 PRO 224 HG2 0.05 -0.01 -0.25 -0.04 2.03 1.78 2dy3D1 PRO 224 HG3 0.05 -0.04 -0.06 -0.04 2.03 1.94 2dy3D1 PRO 224 HD2 0.04 0.17 0.13 -0.04 3.68 3.97 2dy3D1 PRO 224 HD3 -0.00 0.24 0.24 -0.04 3.65 4.08 2dy3D1 VAL 225 H 0.08 0.17 -0.08 -0.55 8.24 7.87 2dy3D1 VAL 225 HA 0.06 0.17 1.08 -0.75 4.13 4.70 2dy3D1 VAL 225 HB 0.09 -0.03 0.10 -0.04 2.12 2.23 2dy3D1 VAL 225 HG13 0.04 0.09 -0.04 -0.04 0.97 1.02 2dy3D1 VAL 225 HG23 0.06 0.00 -0.08 -0.04 0.95 0.90 2dy3D1 ALA 226 H 0.05 0.14 0.10 -0.55 8.40 8.14 2dy3D1 ALA 226 HA 0.04 0.01 0.37 -0.75 4.34 4.01 2dy3D1 ALA 226 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2dy3D1 GLY 227 H 0.03 0.10 0.13 -0.55 8.43 8.14 2dy3D1 GLY 227 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 2dy3D1 GLY 227 HA3 0.01 0.09 0.41 -0.51 4.01 4.01 2dy3D1 LEU 228 H 0.03 0.37 -0.68 -0.55 8.37 7.55 2dy3D1 LEU 228 HA -0.05 0.15 0.95 -0.75 4.35 4.66 2dy3D1 LEU 228 HB2 0.10 0.05 0.08 -0.04 1.64 1.82 2dy3D1 LEU 228 HB3 0.02 -0.00 -0.05 -0.04 1.64 1.57 2dy3D1 LEU 228 HG 0.03 0.12 -0.16 -0.04 1.64 1.59 2dy3D1 LEU 228 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2dy3D1 LEU 228 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.76 2dy3D1 GLU 229 H -0.15 0.25 0.17 -0.55 8.60 8.32 2dy3D1 GLU 229 HA 0.03 0.12 1.00 -0.75 4.29 4.69 2dy3D1 GLU 229 HB2 -0.06 0.00 0.06 -0.04 2.09 2.05 2dy3D1 GLU 229 HB3 -0.01 0.11 0.02 -0.04 1.99 2.06 2dy3D1 GLU 229 HG2 0.02 0.01 -0.11 -0.04 2.34 2.22 2dy3D1 GLU 229 HG3 -0.01 -0.04 -0.36 -0.04 2.34 1.89 2dy3D1 HIS 230 H 0.14 0.15 0.18 -0.55 8.41 8.33 2dy3D1 HIS 230 HA -0.01 0.22 0.75 -0.75 4.63 4.84 2dy3D1 HIS 230 HB2 -0.02 -0.06 -0.03 -0.04 3.26 3.11 2dy3D1 HIS 230 HB3 -0.03 0.00 0.11 -0.04 3.20 3.23 2dy3D1 HIS 230 HD2 -0.06 0.05 -0.02 -0.04 6.97 6.90 2dy3D1 HIS 230 HE1 -0.01 -0.01 -0.19 -0.04 7.75 7.49 2dy3D1 GLY 231 H 0.10 0.18 0.07 -0.55 8.43 8.22 2dy3D1 GLY 231 HA2 0.09 0.17 0.54 -0.51 4.01 4.30 2dy3D1 GLY 231 HA3 0.10 0.03 0.38 -0.51 4.01 4.00 2dy3D1 LEU 232 H 0.10 0.10 -0.52 -0.55 8.37 7.50 2dy3D1 LEU 232 HA 0.11 0.15 0.57 -0.75 4.35 4.43 2dy3D1 LEU 232 HB2 0.05 -0.01 -0.14 -0.04 1.64 1.51 2dy3D1 LEU 232 HB3 0.03 -0.02 -0.04 -0.04 1.64 1.57 2dy3D1 LEU 232 HG -0.06 0.03 -0.10 -0.04 1.64 1.47 2dy3D1 LEU 232 HD13 -0.10 -0.00 -0.15 -0.04 0.93 0.64 2dy3D1 LEU 232 HD23 0.01 -0.05 -0.18 -0.04 0.89 0.63 2dy3D1 LYS 233 H 0.13 0.22 0.12 -0.55 8.42 8.34 2dy3D1 LYS 233 HA 0.06 0.18 0.90 -0.75 4.32 4.71 2dy3D1 LYS 233 HB2 -0.02 0.04 -0.07 -0.04 1.87 1.77 2dy3D1 LYS 233 HB3 0.07 -0.04 0.14 -0.04 1.79 1.92 2dy3D1 LYS 233 HG2 -0.01 -0.10 -0.01 -0.04 1.46 1.30 2dy3D1 LYS 233 HG3 0.05 0.23 -0.11 -0.04 1.46 1.58 2dy3D1 LYS 233 HD2 0.01 -0.06 0.02 -0.04 1.69 1.61 2dy3D1 LYS 233 HD3 0.02 0.05 0.10 -0.04 1.68 1.80 2dy3D1 LYS 233 HE2 -0.10 0.05 -0.04 -0.04 2.99 2.85 2dy3D1 LYS 233 HE3 -0.08 -0.04 -0.02 -0.04 2.99 2.81 2dy3D1 PRO 234 HA 0.13 0.18 0.53 -0.51 4.44 4.77 2dy3D1 PRO 234 HB2 0.12 -0.01 0.04 -0.04 2.28 2.39 2dy3D1 PRO 234 HB3 0.15 -0.07 0.13 -0.04 2.02 2.19 2dy3D1 PRO 234 HG2 0.09 -0.07 0.11 -0.04 2.03 2.11 2dy3D1 PRO 234 HG3 0.09 0.17 0.10 -0.04 2.03 2.35 2dy3D1 PRO 234 HD2 0.07 0.06 0.21 -0.04 3.68 3.97 2dy3D1 PRO 234 HD3 0.07 0.24 0.15 -0.04 3.65 4.06 2dy3D1 ALA 235 H 0.24 0.30 0.28 -0.55 8.40 8.67 2dy3D1 ALA 235 HA 0.15 0.16 1.01 -0.75 4.34 4.90 2dy3D1 ALA 235 HB3 0.27 0.01 0.07 -0.04 1.41 1.71 2dy3D1 MET 236 H 0.26 0.02 0.15 -0.55 8.47 8.36 2dy3D1 MET 236 HA 0.05 0.47 1.30 -0.75 4.52 5.59 2dy3D1 MET 236 HB2 -0.26 0.04 -0.01 -0.04 2.15 1.88 2dy3D1 MET 236 HB3 0.21 -0.10 0.09 -0.04 2.03 2.19 2dy3D1 MET 236 HG2 -0.05 -0.06 -0.38 -0.04 2.63 2.11 2dy3D1 MET 236 HG3 -0.15 0.03 -0.03 -0.04 2.56 2.37 2dy3D1 MET 236 HE3 -0.50 0.04 -0.07 -0.04 2.10 1.52 2dy3D1 THR 237 H -0.05 0.47 0.37 -0.55 8.28 8.52 2dy3D1 THR 237 HA -0.15 0.24 1.04 -0.75 4.39 4.77 2dy3D1 THR 237 HB -0.03 -0.02 0.21 -0.04 4.32 4.44 2dy3D1 THR 237 HG23 -0.06 0.03 -0.19 -0.04 1.22 0.97 2dy3D1 TRP 238 H -0.58 0.67 0.35 -0.55 7.97 7.86 2dy3D1 TRP 238 HA -0.31 0.28 1.08 -0.75 4.62 4.93 2dy3D1 TRP 238 HB2 -0.94 0.02 0.04 -0.04 3.23 2.30 2dy3D1 TRP 238 HB3 -0.84 -0.14 0.22 -0.04 3.23 2.43 2dy3D1 TRP 238 HD1 -0.14 0.24 -0.01 -0.04 7.22 7.27 2dy3D1 TRP 238 HE1 -0.03 -0.01 -0.10 -0.04 10.20 10.03 2dy3D1 TRP 238 HE3 0.10 -0.06 -0.09 -0.04 7.59 7.50 2dy3D1 TRP 238 HZ2 0.06 0.10 -0.11 -0.04 7.44 7.45 2dy3D1 TRP 238 HZ3 0.17 0.00 -0.20 -0.04 7.13 7.07 2dy3D1 TRP 238 HH2 0.10 -0.09 -0.59 -0.04 7.19 6.57 2dy3D1 GLU 239 H 0.02 0.76 0.37 -0.55 8.60 9.21 2dy3D1 GLU 239 HA -0.21 0.15 1.03 -0.75 4.29 4.50 2dy3D1 GLU 239 HB2 -0.08 0.05 -0.11 -0.04 2.09 1.92 2dy3D1 GLU 239 HB3 -0.08 -0.07 -0.24 -0.04 1.99 1.56 2dy3D1 GLU 239 HG2 -0.03 0.00 -0.09 -0.04 2.34 2.17 2dy3D1 GLU 239 HG3 -0.04 0.03 -0.22 -0.04 2.34 2.06 2dy3D1 ALA 240 H -0.15 0.63 0.38 -0.55 8.40 8.72 2dy3D1 ALA 240 HA -0.10 0.34 1.08 -0.75 4.34 4.90 2dy3D1 ALA 240 HB3 -0.20 -0.02 -0.03 -0.04 1.41 1.12 2dy3D1 LYS 241 H -0.08 0.62 0.37 -0.55 8.42 8.77 2dy3D1 LYS 241 HA -0.07 0.32 0.94 -0.75 4.32 4.75 2dy3D1 LYS 241 HB2 -0.05 -0.08 0.20 -0.04 1.87 1.89 2dy3D1 LYS 241 HB3 -0.05 0.02 0.00 -0.04 1.79 1.72 2dy3D1 LYS 241 HG2 -0.04 -0.00 -0.13 -0.04 1.46 1.25 2dy3D1 LYS 241 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.40 2dy3D1 LYS 241 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.53 2dy3D1 LYS 241 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 2dy3D1 LYS 241 HE2 -0.04 -0.11 0.05 -0.04 2.99 2.85 2dy3D1 LYS 241 HE3 -0.04 0.43 0.08 -0.04 2.99 3.42 2dy3D1 VAL 242 H -0.08 0.56 0.13 -0.55 8.24 8.30 2dy3D1 VAL 242 HA -0.13 0.13 0.49 -0.75 4.13 3.86 2dy3D1 VAL 242 HB -0.08 -0.10 0.12 -0.04 2.12 2.02 2dy3D1 VAL 242 HG13 -0.10 -0.02 -0.23 -0.04 0.97 0.59 2dy3D1 VAL 242 HG23 -0.11 0.04 -0.13 -0.04 0.95 0.70 2dy3D1 SER 243 H -0.10 0.45 0.39 -0.55 8.46 8.65 2dy3D1 SER 243 HA -0.06 0.16 0.72 -0.75 4.49 4.55 2dy3D1 SER 243 HB2 -0.05 -0.03 0.09 -0.04 3.95 3.92 2dy3D1 SER 243 HB3 -0.07 0.07 0.13 -0.04 3.93 4.02 2dy3D1 VAL 244 H -0.07 0.20 0.14 -0.55 8.24 7.96 2dy3D1 VAL 244 HA -0.04 0.10 0.57 -0.75 4.13 4.01 2dy3D1 VAL 244 HB -0.03 0.18 -0.11 -0.04 2.12 2.11 2dy3D1 VAL 244 HG13 -0.04 -0.04 -0.10 -0.04 0.97 0.75 2dy3D1 VAL 244 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.70 2dy3D1 VAL 245 H -0.02 0.23 0.16 -0.55 8.24 8.05 2dy3D1 VAL 245 HA -0.02 0.23 1.05 -0.75 4.13 4.64 2dy3D1 VAL 245 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 2dy3D1 VAL 245 HG13 -0.01 0.04 -0.17 -0.04 0.97 0.79 2dy3D1 VAL 245 HG23 -0.08 0.01 -0.32 -0.04 0.95 0.52 2dy3D1 LYS 246 H 0.04 0.77 0.31 -0.55 8.42 8.98 2dy3D1 LYS 246 HA 0.05 0.17 1.05 -0.75 4.32 4.83 2dy3D1 LYS 246 HB2 0.00 -0.02 -0.16 -0.04 1.87 1.65 2dy3D1 LYS 246 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 2dy3D1 LYS 246 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.26 2dy3D1 LYS 246 HG3 -0.01 0.08 -0.39 -0.04 1.46 1.10 2dy3D1 LYS 246 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2dy3D1 LYS 246 HD3 0.01 -0.03 0.11 -0.04 1.68 1.73 2dy3D1 LYS 246 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2dy3D1 LYS 246 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.83 2dy3D1 GLN 247 H 0.05 0.15 0.16 -0.55 8.47 8.29 2dy3D1 GLN 247 HA -0.31 0.24 0.82 -0.75 4.36 4.35 2dy3D1 GLN 247 HB2 0.19 0.01 0.08 -0.04 2.15 2.39 2dy3D1 GLN 247 HB3 -0.01 -0.07 0.19 -0.04 2.02 2.08 2dy3D1 GLN 247 HG2 -0.25 -0.09 -0.30 -0.04 2.40 1.72 2dy3D1 GLN 247 HG3 -0.77 0.19 -0.02 -0.04 2.39 1.75 2dy3D1 GLN 247 HE21 0.10 -0.03 -0.01 -0.04 6.97 6.99 2dy3D1 GLN 247 HE22 0.32 0.04 -0.02 -0.04 7.69 7.99 2dy3D1 ILE 248 H -0.31 0.71 0.21 -0.55 8.25 8.30 2dy3D1 ILE 248 HA -0.09 0.06 0.87 -0.75 4.18 4.27 2dy3D1 ILE 248 HB -0.10 0.03 0.30 -0.04 1.89 2.07 2dy3D1 ILE 248 HG12 -0.04 0.01 -0.18 -0.04 1.49 1.23 2dy3D1 ILE 248 HG13 -0.05 0.05 -0.25 -0.04 1.21 0.91 2dy3D1 ILE 248 HG23 -0.05 0.02 -1.30 -0.04 0.93 -0.44 2dy3D1 ILE 248 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 2dy3D1 GLU 249 H -0.09 0.11 -0.03 -0.55 8.60 8.05 2dy3D1 GLU 249 HA -0.11 0.25 0.47 -0.75 4.29 4.14 2dy3D1 GLU 249 HB2 -0.05 -0.06 0.09 -0.04 2.09 2.04 2dy3D1 GLU 249 HB3 -0.06 -0.04 0.17 -0.04 1.99 2.03 2dy3D1 GLU 249 HG2 -0.11 0.09 -0.09 -0.04 2.34 2.20 2dy3D1 GLU 249 HG3 -0.08 0.05 -0.03 -0.04 2.34 2.25 2dy3D1 ALA 250 H -0.04 0.16 0.10 -0.55 8.40 8.07 2dy3D1 ALA 250 HA -0.03 0.10 0.31 -0.75 4.34 3.97 2dy3D1 ALA 250 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2dy3D1 GLY 251 H -0.04 -0.09 -1.24 -0.55 8.43 6.52 2dy3D1 GLY 251 HA2 -0.02 0.03 0.24 -0.51 4.01 3.75 2dy3D1 GLY 251 HA3 -0.03 -0.03 0.14 -0.51 4.01 3.59 2dy3D1 GLN 252 H -0.03 0.32 -0.52 -0.55 8.47 7.69 2dy3D1 GLN 252 HA -0.02 0.05 0.19 -0.75 4.36 3.82 2dy3D1 GLN 252 HB2 -0.01 0.19 0.01 -0.04 2.15 2.30 2dy3D1 GLN 252 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.96 2dy3D1 GLN 252 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.25 2dy3D1 GLN 252 HG3 -0.02 0.46 -0.21 -0.04 2.39 2.58 2dy3D1 GLN 252 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 2dy3D1 GLN 252 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2dy3D1 GLY 266 HA2 -0.05 0.02 0.11 -0.51 4.01 3.58 2dy3D1 GLY 266 HA3 -0.09 -0.10 0.20 -0.51 4.01 3.51 2dy3D1 PHE 267 H 0.12 0.26 0.27 -0.55 8.34 8.43 2dy3D1 PHE 267 HA -0.02 0.21 1.04 -0.75 4.62 5.10 2dy3D1 PHE 267 HB2 -0.03 -0.07 -0.15 -0.04 3.15 2.85 2dy3D1 PHE 267 HB3 -0.04 -0.00 -0.09 -0.04 3.06 2.89 2dy3D1 PHE 267 HD2 -0.02 -0.02 -0.29 -0.04 7.28 6.91 2dy3D1 PHE 267 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.22 2dy3D1 PHE 267 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.16 2dy3D1 VAL 268 H 0.10 0.69 0.40 -0.55 8.24 8.88 2dy3D1 VAL 268 HA 0.03 0.22 1.15 -0.75 4.13 4.78 2dy3D1 VAL 268 HB 0.01 0.01 0.08 -0.04 2.12 2.18 2dy3D1 VAL 268 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 2dy3D1 VAL 268 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 2dy3D1 ALA 269 H -0.02 0.56 0.37 -0.55 8.40 8.76 2dy3D1 ALA 269 HA -0.05 0.26 1.09 -0.75 4.34 4.89 2dy3D1 ALA 269 HB3 -0.11 0.00 -0.09 -0.04 1.41 1.16 2dy3D1 VAL 270 H -0.08 0.58 0.32 -0.55 8.24 8.51 2dy3D1 VAL 270 HA -0.12 0.21 0.92 -0.75 4.13 4.38 2dy3D1 VAL 270 HB -0.08 -0.11 0.17 -0.04 2.12 2.06 2dy3D1 VAL 270 HG13 -0.09 0.01 -0.19 -0.04 0.97 0.66 2dy3D1 VAL 270 HG23 -0.04 0.02 -0.11 -0.04 0.95 0.78 2dy3D1 VAL 271 H -0.40 0.83 0.40 -0.55 8.24 8.51 2dy3D1 VAL 271 HA -0.30 0.15 0.78 -0.75 4.13 4.01 2dy3D1 VAL 271 HB -1.79 -0.00 0.11 -0.04 2.12 0.40 2dy3D1 VAL 271 HG13 -0.44 -0.00 -0.24 -0.04 0.97 0.25 2dy3D1 VAL 271 HG23 -0.33 0.01 -0.22 -0.04 0.95 0.36 2dy3D1 PRO 272 HA -0.11 0.08 0.42 -0.51 4.44 4.32 2dy3D1 PRO 272 HB2 -0.09 0.02 0.18 -0.04 2.28 2.36 2dy3D1 PRO 272 HB3 -0.07 -0.01 0.16 -0.04 2.02 2.05 2dy3D1 PRO 272 HG2 -0.10 0.36 0.22 -0.04 2.03 2.48 2dy3D1 PRO 272 HG3 -0.10 -0.10 0.14 -0.04 2.03 1.93 2dy3D1 PRO 272 HD2 -0.18 0.08 0.01 -0.04 3.68 3.55 2dy3D1 PRO 272 HD3 -0.18 0.09 0.35 -0.04 3.65 3.86 2dy3D1 ALA 273 H -0.16 0.54 0.28 -0.55 8.40 8.52 2dy3D1 ALA 273 HA 0.04 0.05 0.59 -0.75 4.34 4.27 2dy3D1 ALA 273 HB3 -0.01 0.01 -0.19 -0.04 1.41 1.19 2dy3D1 GLY 274 H 0.09 0.11 -0.00 -0.55 8.43 8.08 2dy3D1 GLY 274 HA2 0.16 0.27 0.63 -0.51 4.01 4.56 2dy3D1 GLY 274 HA3 -0.05 0.01 -0.33 -0.51 4.01 3.13 2dy3D1 TYR 275 H -0.11 0.46 0.10 -0.55 8.29 8.19 2dy3D1 TYR 275 HA 0.11 0.26 0.31 -0.75 4.56 4.49 2dy3D1 TYR 275 HB2 0.04 -0.07 0.03 -0.04 3.06 3.01 2dy3D1 TYR 275 HB3 0.05 0.09 0.04 -0.04 2.98 3.12 2dy3D1 TYR 275 HD2 0.04 0.12 -0.27 -0.04 7.15 6.99 2dy3D1 TYR 275 HE2 0.03 0.01 -0.03 -0.04 6.85 6.81 2dy3D1 ALA 276 H -0.21 0.39 -0.21 -0.55 8.40 7.82 2dy3D1 ALA 276 HA 0.11 0.10 0.54 -0.75 4.34 4.34 2dy3D1 ALA 276 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 2dy3D1 ASP 277 H 0.13 0.53 -0.43 -0.55 8.40 8.07 2dy3D1 ASP 277 HA 0.12 0.15 0.56 -0.75 4.63 4.72 2dy3D1 ASP 277 HB2 0.27 0.02 0.08 -0.04 2.71 3.03 2dy3D1 ASP 277 HB3 0.30 0.10 0.19 -0.04 2.70 3.24 2dy3D1 GLY 278 H 0.18 0.24 -0.39 -0.55 8.43 7.91 2dy3D1 GLY 278 HA2 0.10 0.02 0.19 -0.51 4.01 3.80 2dy3D1 GLY 278 HA3 0.05 0.31 0.60 -0.51 4.01 4.46 2dy3D1 MET 279 H 0.35 0.30 -0.30 -0.55 8.47 8.28 2dy3D1 MET 279 HA 0.34 0.18 0.54 -0.75 4.52 4.83 2dy3D1 MET 279 HB2 0.26 0.01 -0.25 -0.04 2.15 2.13 2dy3D1 MET 279 HB3 0.25 -0.10 -0.38 -0.04 2.03 1.75 2dy3D1 MET 279 HG2 -0.11 -0.01 -0.22 -0.04 2.63 2.25 2dy3D1 MET 279 HG3 0.08 0.02 -0.36 -0.04 2.56 2.26 2dy3D1 MET 279 HE3 -0.39 -0.00 -0.16 -0.04 2.10 1.51 2dy3D1 PRO 280 HA 0.06 0.01 0.35 -0.51 4.44 4.35 2dy3D1 PRO 280 HB2 0.04 -0.03 -0.06 -0.04 2.28 2.19 2dy3D1 PRO 280 HB3 0.03 0.00 0.03 -0.04 2.02 2.04 2dy3D1 PRO 280 HG2 0.01 0.06 0.01 -0.04 2.03 2.06 2dy3D1 PRO 280 HG3 0.06 0.08 -0.00 -0.04 2.03 2.12 2dy3D1 PRO 280 HD2 0.08 0.04 0.11 -0.04 3.68 3.87 2dy3D1 PRO 280 HD3 0.19 0.60 0.39 -0.04 3.65 4.78 2dy3D1 ARG 281 H -0.08 0.15 0.17 -0.55 8.46 8.15 2dy3D1 ARG 281 HA 0.07 0.13 0.50 -0.75 4.34 4.28 2dy3D1 ARG 281 HB2 -0.33 -0.04 0.17 -0.04 1.90 1.67 2dy3D1 ARG 281 HB3 -0.18 0.02 0.05 -0.04 1.80 1.65 2dy3D1 ARG 281 HG2 0.02 0.19 0.15 -0.04 1.67 1.99 2dy3D1 ARG 281 HG3 -0.11 -0.02 0.08 -0.04 1.67 1.57 2dy3D1 ARG 281 HD2 -0.67 -0.02 0.03 -0.04 3.22 2.52 2dy3D1 ARG 281 HD3 -0.55 -0.01 0.04 -0.04 3.22 2.66 2dy3D1 HIS 282 H -0.13 0.06 -0.19 -0.55 8.41 7.60 2dy3D1 HIS 282 HA 0.02 0.13 0.48 -0.75 4.63 4.51 2dy3D1 HIS 282 HB2 -0.00 0.00 -0.01 -0.04 3.26 3.21 2dy3D1 HIS 282 HB3 -0.00 0.10 0.11 -0.04 3.20 3.36 2dy3D1 HIS 282 HD2 -0.01 0.02 0.01 -0.04 6.97 6.94 2dy3D1 HIS 282 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.67 2dy3D1 ALA 283 H 0.08 0.38 -0.81 -0.55 8.40 7.50 2dy3D1 ALA 283 HA 0.07 0.12 0.38 -0.75 4.34 4.15 2dy3D1 ALA 283 HB3 0.08 -0.00 -0.05 -0.04 1.41 1.39 2dy3D1 GLN 284 H 0.11 0.23 -0.34 -0.55 8.47 7.92 2dy3D1 GLN 284 HA 0.06 -0.04 0.29 -0.75 4.36 3.91 2dy3D1 GLN 284 HB2 0.08 -0.02 0.16 -0.04 2.15 2.32 2dy3D1 GLN 284 HB3 0.08 -0.01 0.07 -0.04 2.02 2.13 2dy3D1 GLN 284 HG2 0.04 -0.02 -0.30 -0.04 2.40 2.08 2dy3D1 GLN 284 HG3 0.04 0.07 -0.09 -0.04 2.39 2.38 2dy3D1 GLN 284 HE21 0.04 -0.05 -0.14 -0.04 6.97 6.78 2dy3D1 GLN 284 HE22 0.04 -0.03 -0.11 -0.04 7.69 7.54 2dy3D1 GLY 285 H -0.02 0.10 0.10 -0.55 8.43 8.06 2dy3D1 GLY 285 HA2 -0.03 0.09 0.39 -0.51 4.01 3.95 2dy3D1 GLY 285 HA3 0.01 0.01 0.41 -0.51 4.01 3.93 2dy3D1 LYS 286 H 0.10 0.43 -0.09 -0.55 8.42 8.31 2dy3D1 LYS 286 HA 0.04 0.19 1.04 -0.75 4.32 4.84 2dy3D1 LYS 286 HB2 0.12 0.03 -0.02 -0.04 1.87 1.97 2dy3D1 LYS 286 HB3 0.05 0.07 0.08 -0.04 1.79 1.95 2dy3D1 LYS 286 HG2 0.03 -0.06 -0.06 -0.04 1.46 1.32 2dy3D1 LYS 286 HG3 0.05 0.14 -0.34 -0.04 1.46 1.26 2dy3D1 LYS 286 HD2 0.04 -0.01 0.00 -0.04 1.69 1.68 2dy3D1 LYS 286 HD3 0.00 0.04 0.03 -0.04 1.68 1.71 2dy3D1 LYS 286 HE2 0.00 -0.11 -0.01 -0.04 2.99 2.83 2dy3D1 LYS 286 HE3 0.03 0.07 -0.02 -0.04 2.99 3.03 2dy3D1 PHE 287 H -0.05 0.11 0.11 -0.55 8.34 7.95 2dy3D1 PHE 287 HA 0.00 0.17 0.78 -0.75 4.62 4.83 2dy3D1 PHE 287 HB2 0.20 0.00 0.14 -0.04 3.15 3.45 2dy3D1 PHE 287 HB3 0.07 0.06 -0.29 -0.04 3.06 2.85 2dy3D1 PHE 287 HD2 0.06 0.18 -0.15 -0.04 7.28 7.34 2dy3D1 PHE 287 HE2 -0.14 -0.02 -0.21 -0.04 7.38 6.97 2dy3D1 PHE 287 HZ -1.12 -0.02 -0.15 -0.04 7.32 5.99 2dy3D1 SER 288 H 0.18 0.26 0.22 -0.55 8.46 8.57 2dy3D1 SER 288 HA -0.15 0.11 0.99 -0.75 4.49 4.69 2dy3D1 SER 288 HB2 0.04 -0.04 -0.02 -0.04 3.95 3.89 2dy3D1 SER 288 HB3 0.07 0.00 -0.09 -0.04 3.93 3.88 2dy3D1 VAL 289 H 0.12 0.47 0.31 -0.55 8.24 8.59 2dy3D1 VAL 289 HA 0.22 0.30 0.88 -0.75 4.13 4.78 2dy3D1 VAL 289 HB 0.13 -0.03 -0.15 -0.04 2.12 2.03 2dy3D1 VAL 289 HG13 0.39 -0.01 -0.17 -0.04 0.97 1.13 2dy3D1 VAL 289 HG23 0.17 0.01 -0.16 -0.04 0.95 0.93 2dy3D1 THR 290 H 0.12 0.58 0.27 -0.55 8.28 8.69 2dy3D1 THR 290 HA 0.13 0.43 1.04 -0.75 4.39 5.23 2dy3D1 THR 290 HB 0.04 -0.03 -0.22 -0.04 4.32 4.06 2dy3D1 THR 290 HG23 0.17 -0.01 -0.27 -0.04 1.22 1.06 2dy3D1 ILE 291 H 0.21 0.79 0.23 -0.55 8.25 8.93 2dy3D1 ILE 291 HA 0.06 0.36 1.08 -0.75 4.18 4.93 2dy3D1 ILE 291 HB 0.36 0.01 0.07 -0.04 1.89 2.28 2dy3D1 ILE 291 HG12 0.04 0.11 -0.26 -0.04 1.49 1.33 2dy3D1 ILE 291 HG13 0.20 -0.05 -0.36 -0.04 1.21 0.96 2dy3D1 ILE 291 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 2dy3D1 ILE 291 HD13 -0.18 -0.01 -0.20 -0.04 0.88 0.44 2dy3D1 ASP 292 H 0.02 0.27 0.19 -0.55 8.40 8.34 2dy3D1 ASP 292 HA -0.00 0.04 0.36 -0.75 4.63 4.27 2dy3D1 ASP 292 HB2 0.02 0.16 -0.04 -0.04 2.71 2.81 2dy3D1 ASP 292 HB3 -0.02 0.01 0.23 -0.04 2.70 2.89 2dy3D1 GLY 293 H 0.00 0.15 -0.29 -0.55 8.43 7.75 2dy3D1 GLY 293 HA2 -0.03 0.04 0.19 -0.51 4.01 3.70 2dy3D1 GLY 293 HA3 -0.04 0.09 0.40 -0.51 4.01 3.96 2dy3D1 LEU 294 H -0.01 0.42 -0.56 -0.55 8.37 7.68 2dy3D1 LEU 294 HA -0.11 0.17 0.99 -0.75 4.35 4.66 2dy3D1 LEU 294 HB2 -0.13 0.10 0.04 -0.04 1.64 1.61 2dy3D1 LEU 294 HB3 -0.31 0.02 0.01 -0.04 1.64 1.33 2dy3D1 LEU 294 HG -0.17 0.10 -0.18 -0.04 1.64 1.34 2dy3D1 LEU 294 HD13 -0.51 -0.01 -0.02 -0.04 0.93 0.34 2dy3D1 LEU 294 HD23 -0.12 0.02 -0.02 -0.04 0.89 0.73 2dy3D1 ASP 295 H -0.15 0.11 0.14 -0.55 8.40 7.96 2dy3D1 ASP 295 HA 0.01 0.36 0.80 -0.75 4.63 5.04 2dy3D1 ASP 295 HB2 -0.02 -0.03 0.08 -0.04 2.71 2.70 2dy3D1 ASP 295 HB3 0.04 -0.01 -0.08 -0.04 2.70 2.61 2dy3D1 TYR 296 H 0.11 0.52 0.28 -0.55 8.29 8.65 2dy3D1 TYR 296 HA 0.04 0.18 0.77 -0.75 4.56 4.80 2dy3D1 TYR 296 HB2 0.03 -0.09 0.03 -0.04 3.06 2.99 2dy3D1 TYR 296 HB3 0.03 0.13 -0.04 -0.04 2.98 3.06 2dy3D1 TYR 296 HD2 0.04 0.06 0.00 -0.04 7.15 7.22 2dy3D1 TYR 296 HE2 0.06 0.01 -0.01 -0.04 6.85 6.86 2dy3D1 PRO 297 HA -0.08 0.10 0.73 -0.51 4.44 4.68 2dy3D1 PRO 297 HB2 -0.03 0.15 0.04 -0.04 2.28 2.40 2dy3D1 PRO 297 HB3 -0.01 0.01 0.08 -0.04 2.02 2.05 2dy3D1 PRO 297 HG2 0.04 -0.10 0.19 -0.04 2.03 2.12 2dy3D1 PRO 297 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 2dy3D1 PRO 297 HD2 0.14 0.29 0.31 -0.04 3.68 4.38 2dy3D1 PRO 297 HD3 0.03 0.12 0.11 -0.04 3.65 3.87 2dy3D1 GLN 298 H -0.38 0.54 0.47 -0.55 8.47 8.56 2dy3D1 GLN 298 HA -0.01 0.15 0.75 -0.75 4.36 4.50 2dy3D1 GLN 298 HB2 -0.83 -0.03 0.06 -0.04 2.15 1.31 2dy3D1 GLN 298 HB3 -0.84 -0.02 0.18 -0.04 2.02 1.29 2dy3D1 GLN 298 HG2 0.09 0.18 0.10 -0.04 2.40 2.73 2dy3D1 GLN 298 HG3 -0.45 -0.04 -0.08 -0.04 2.39 1.77 2dy3D1 GLN 298 HE21 0.04 0.36 -0.20 -0.04 6.97 7.12 2dy3D1 GLN 298 HE22 0.09 -0.04 -0.23 -0.04 7.69 7.47 2dy3D1 VAL 299 H 0.05 0.70 0.32 -0.55 8.24 8.77 2dy3D1 VAL 299 HA -0.01 0.13 0.84 -0.75 4.13 4.34 2dy3D1 VAL 299 HB 0.02 -0.04 0.01 -0.04 2.12 2.07 2dy3D1 VAL 299 HG13 0.01 0.04 -0.24 -0.04 0.97 0.74 2dy3D1 VAL 299 HG23 0.03 -0.02 -0.23 -0.04 0.95 0.69 2dy3D1 GLY 300 H 0.02 0.11 0.11 -0.55 8.43 8.13 2dy3D1 GLY 300 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 2dy3D1 GLY 300 HA3 0.05 0.10 0.51 -0.51 4.01 4.15 2dy3D1 ARG 301 H 0.06 0.08 0.16 -0.55 8.46 8.20 2dy3D1 ARG 301 HA 0.08 0.10 0.55 -0.75 4.34 4.31 2dy3D1 ARG 301 HB2 0.07 -0.03 0.08 -0.04 1.90 1.98 2dy3D1 ARG 301 HB3 0.08 0.06 0.01 -0.04 1.80 1.91 2dy3D1 ARG 301 HG2 0.05 0.05 0.02 -0.04 1.67 1.75 2dy3D1 ARG 301 HG3 0.05 -0.07 0.09 -0.04 1.67 1.69 2dy3D1 ARG 301 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 2dy3D1 ARG 301 HD3 0.05 0.02 0.01 -0.04 3.22 3.25 2dy3D1 VAL 302 H 0.11 0.18 0.25 -0.55 8.24 8.23 2dy3D1 VAL 302 HA 0.20 0.13 0.79 -0.75 4.13 4.49 2dy3D1 VAL 302 HB 0.15 -0.08 0.26 -0.04 2.12 2.40 2dy3D1 VAL 302 HG13 0.23 0.04 -0.24 -0.04 0.97 0.96 2dy3D1 VAL 302 HG23 0.10 0.03 -0.03 -0.04 0.95 1.01 2dy3D1 CYS 303 H 0.14 0.64 0.35 -0.55 8.50 9.08 2dy3D1 CYS 303 HA 0.21 0.18 0.80 -0.75 4.58 5.02 2dy3D1 CYS 303 HB2 0.03 0.06 0.17 -0.04 2.97 3.19 2dy3D1 CYS 303 HB3 0.02 -0.17 0.21 -0.04 2.97 2.99 2dy3D1 MET 304 H -0.15 0.19 0.18 -0.55 8.47 8.14 2dy3D1 MET 304 HA -1.80 -0.00 0.46 -0.75 4.52 2.43 2dy3D1 MET 304 HB2 -0.28 0.05 0.15 -0.04 2.15 2.03 2dy3D1 MET 304 HB3 -0.18 0.01 0.13 -0.04 2.03 1.95 2dy3D1 MET 304 HG2 -0.17 0.03 -0.17 -0.04 2.63 2.28 2dy3D1 MET 304 HG3 -0.36 -0.05 0.07 -0.04 2.56 2.17 2dy3D1 MET 304 HE3 0.19 0.00 0.01 -0.04 2.10 2.27 2dy3D1 ASP 305 H -0.12 0.06 -0.13 -0.55 8.40 7.66 2dy3D1 ASP 305 HA -0.07 0.19 0.94 -0.75 4.63 4.93 2dy3D1 ASP 305 HB2 -0.04 0.03 -0.07 -0.04 2.71 2.58 2dy3D1 ASP 305 HB3 -0.04 0.07 0.02 -0.04 2.70 2.71 2dy3D1 GLN 306 H -0.01 0.05 -0.16 -0.55 8.47 7.80 2dy3D1 GLN 306 HA -0.03 0.19 0.54 -0.75 4.36 4.30 2dy3D1 GLN 306 HB2 -0.11 0.12 0.00 -0.04 2.15 2.12 2dy3D1 GLN 306 HB3 -0.06 0.06 -0.43 -0.04 2.02 1.54 2dy3D1 GLN 306 HG2 -0.02 -0.22 -0.13 -0.04 2.40 1.99 2dy3D1 GLN 306 HG3 -0.01 0.05 -0.31 -0.04 2.39 2.08 2dy3D1 GLN 306 HE21 -0.02 0.02 -0.10 -0.04 6.97 6.83 2dy3D1 GLN 306 HE22 -0.01 -0.01 -0.12 -0.04 7.69 7.51 2dy3D1 PHE 307 H -0.29 0.54 0.44 -0.55 8.34 8.47 2dy3D1 PHE 307 HA 0.03 0.16 0.81 -0.75 4.62 4.86 2dy3D1 PHE 307 HB2 0.07 0.03 0.13 -0.04 3.15 3.34 2dy3D1 PHE 307 HB3 0.09 -0.00 0.01 -0.04 3.06 3.11 2dy3D1 PHE 307 HD2 0.02 0.23 -0.17 -0.04 7.28 7.32 2dy3D1 PHE 307 HE2 -0.06 -0.02 -0.19 -0.04 7.38 7.08 2dy3D1 PHE 307 HZ 0.05 -0.01 -0.17 -0.04 7.32 7.15 2dy3D1 VAL 308 H 0.23 0.30 0.23 -0.55 8.24 8.45 2dy3D1 VAL 308 HA -0.03 0.28 1.19 -0.75 4.13 4.81 2dy3D1 VAL 308 HB 0.06 0.15 0.11 -0.04 2.12 2.40 2dy3D1 VAL 308 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 2dy3D1 VAL 308 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 2dy3D1 ILE 309 H 0.00 0.49 0.41 -0.55 8.25 8.61 2dy3D1 ILE 309 HA 0.06 0.22 1.05 -0.75 4.18 4.76 2dy3D1 ILE 309 HB 0.09 0.10 -0.21 -0.04 1.89 1.83 2dy3D1 ILE 309 HG12 -0.06 0.10 -0.01 -0.04 1.49 1.49 2dy3D1 ILE 309 HG13 -0.05 -0.14 -0.13 -0.04 1.21 0.85 2dy3D1 ILE 309 HG23 0.17 -0.02 -0.29 -0.04 0.93 0.75 2dy3D1 ILE 309 HD13 -0.06 0.00 -0.20 -0.04 0.88 0.57 2dy3D1 SER 310 H 0.06 0.73 0.24 -0.55 8.46 8.94 2dy3D1 SER 310 HA 0.05 0.14 0.96 -0.75 4.49 4.89 2dy3D1 SER 310 HB2 0.04 -0.00 0.08 -0.04 3.95 4.03 2dy3D1 SER 310 HB3 0.07 0.07 0.20 -0.04 3.93 4.23 2dy3D1 LEU 311 H 0.08 0.80 0.39 -0.55 8.37 9.10 2dy3D1 LEU 311 HA 0.20 0.19 0.79 -0.75 4.35 4.78 2dy3D1 LEU 311 HB2 0.08 0.09 -0.14 -0.04 1.64 1.63 2dy3D1 LEU 311 HB3 -0.07 -0.12 0.07 -0.04 1.64 1.47 2dy3D1 LEU 311 HG -0.09 -0.00 -0.33 -0.04 1.64 1.17 2dy3D1 LEU 311 HD13 -0.13 -0.01 -0.26 -0.04 0.93 0.50 2dy3D1 LEU 311 HD23 -0.66 0.01 -0.20 -0.04 0.89 -0.00 2dy3D1 GLY 312 H 0.12 0.09 0.03 -0.55 8.43 8.11 2dy3D1 GLY 312 HA2 0.09 0.07 0.38 -0.51 4.01 4.03 2dy3D1 GLY 312 HA3 0.11 0.05 0.49 -0.51 4.01 4.15 2dy3D1 ASP 313 H 0.09 0.14 0.24 -0.55 8.40 8.32 2dy3D1 ASP 313 HA 0.31 0.16 0.52 -0.75 4.63 4.87 2dy3D1 ASP 313 HB2 0.05 -0.01 0.04 -0.04 2.71 2.74 2dy3D1 ASP 313 HB3 0.11 0.04 0.11 -0.04 2.70 2.92 2dy3D1 ASN 314 H 0.11 0.57 -0.38 -0.55 8.53 8.29 2dy3D1 ASN 314 HA -0.03 0.03 0.31 -0.75 4.76 4.32 2dy3D1 ASN 314 HB2 -0.38 0.00 -0.27 -0.04 2.88 2.19 2dy3D1 ASN 314 HB3 -0.69 0.20 0.01 -0.04 2.79 2.27 2dy3D1 ASN 314 HD21 -0.26 0.38 -0.06 -0.04 7.03 7.04 2dy3D1 ASN 314 HD22 -0.64 0.02 -0.06 -0.04 7.74 7.02 2dy3D1 PRO 315 HA -0.13 0.14 0.34 -0.51 4.44 4.28 2dy3D1 PRO 315 HB2 -0.39 0.05 -0.02 -0.04 2.28 1.89 2dy3D1 PRO 315 HB3 -0.14 0.00 0.06 -0.04 2.02 1.90 2dy3D1 PRO 315 HG2 -0.81 0.02 0.03 -0.04 2.03 1.22 2dy3D1 PRO 315 HG3 -0.20 0.04 0.05 -0.04 2.03 1.88 2dy3D1 PRO 315 HD2 0.03 0.18 0.19 -0.04 3.68 4.04 2dy3D1 PRO 315 HD3 -0.02 -0.04 0.06 -0.04 3.65 3.61 2dy3D1 HIS 316 H -0.17 0.04 -0.36 -0.55 8.41 7.37 2dy3D1 HIS 316 HA 0.00 0.20 0.66 -0.75 4.63 4.75 2dy3D1 HIS 316 HB2 0.10 -0.04 -0.05 -0.04 3.26 3.23 2dy3D1 HIS 316 HB3 0.04 0.04 0.07 -0.04 3.20 3.32 2dy3D1 HIS 316 HD2 0.18 0.02 -0.03 -0.04 6.97 7.10 2dy3D1 HIS 316 HE1 0.01 0.00 -0.05 -0.04 7.75 7.66 2dy3D1 GLY 317 H -0.08 0.45 -0.31 -0.55 8.43 7.94 2dy3D1 GLY 317 HA2 -0.14 0.09 0.25 -0.51 4.01 3.71 2dy3D1 GLY 317 HA3 -0.05 0.06 0.36 -0.51 4.01 3.87 2dy3D1 VAL 318 H -0.08 -0.04 -0.17 -0.55 8.24 7.40 2dy3D1 VAL 318 HA -0.06 0.05 0.30 -0.75 4.13 3.67 2dy3D1 VAL 318 HB -0.21 -0.04 -0.03 -0.04 2.12 1.79 2dy3D1 VAL 318 HG13 -0.17 -0.00 -0.21 -0.04 0.97 0.55 2dy3D1 VAL 318 HG23 -0.20 -0.01 -0.09 -0.04 0.95 0.61 2dy3D1 GLU 319 H -0.07 0.14 0.16 -0.55 8.60 8.29 2dy3D1 GLU 319 HA -0.08 0.17 0.86 -0.75 4.29 4.49 2dy3D1 GLU 319 HB2 -0.05 0.01 -0.00 -0.04 2.09 2.01 2dy3D1 GLU 319 HB3 -0.05 -0.04 0.11 -0.04 1.99 1.96 2dy3D1 GLU 319 HG2 -0.07 -0.02 -0.10 -0.04 2.34 2.11 2dy3D1 GLU 319 HG3 -0.06 0.32 -0.27 -0.04 2.34 2.29 2dy3D1 ALA 320 H -0.05 0.11 0.08 -0.55 8.40 8.00 2dy3D1 ALA 320 HA -0.06 -0.03 0.18 -0.75 4.34 3.68 2dy3D1 ALA 320 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 2dy3D1 GLY 321 H -0.06 0.68 0.24 -0.55 8.43 8.75 2dy3D1 GLY 321 HA2 -0.04 0.02 0.34 -0.51 4.01 3.81 2dy3D1 GLY 321 HA3 -0.04 0.13 0.74 -0.51 4.01 4.34 2dy3D1 ALA 322 H -0.06 0.42 -0.16 -0.55 8.40 8.06 2dy3D1 ALA 322 HA -0.04 0.03 0.39 -0.75 4.34 3.97 2dy3D1 ALA 322 HB3 -0.05 -0.03 0.05 -0.04 1.41 1.34 2dy3D1 LYS 323 H -0.03 0.07 0.20 -0.55 8.42 8.11 2dy3D1 LYS 323 HA -0.05 0.28 0.79 -0.75 4.32 4.59 2dy3D1 LYS 323 HB2 -0.03 0.04 0.09 -0.04 1.87 1.93 2dy3D1 LYS 323 HB3 -0.02 -0.10 0.19 -0.04 1.79 1.82 2dy3D1 LYS 323 HG2 -0.03 -0.02 -0.29 -0.04 1.46 1.08 2dy3D1 LYS 323 HG3 -0.04 0.06 -0.10 -0.04 1.46 1.34 2dy3D1 LYS 323 HD2 -0.02 -0.00 -0.11 -0.04 1.69 1.51 2dy3D1 LYS 323 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 2dy3D1 LYS 323 HE2 -0.01 -0.06 -0.00 -0.04 2.99 2.87 2dy3D1 LYS 323 HE3 -0.02 0.03 -0.09 -0.04 2.99 2.87 2dy3D1 ALA 324 H -0.07 0.91 0.38 -0.55 8.40 9.07 2dy3D1 ALA 324 HA 0.01 0.24 0.86 -0.75 4.34 4.69 2dy3D1 ALA 324 HB3 -0.04 -0.02 -0.09 -0.04 1.41 1.22 2dy3D1 VAL 325 H 0.02 0.73 0.28 -0.55 8.24 8.71 2dy3D1 VAL 325 HA -0.08 0.13 0.80 -0.75 4.13 4.22 2dy3D1 VAL 325 HB 0.03 -0.04 0.05 -0.04 2.12 2.12 2dy3D1 VAL 325 HG13 -0.02 -0.01 -0.53 -0.04 0.97 0.38 2dy3D1 VAL 325 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.84 2dy3D1 ILE 326 H -0.20 0.74 0.41 -0.55 8.25 8.64 2dy3D1 ILE 326 HA -0.04 0.06 0.64 -0.75 4.18 4.08 2dy3D1 ILE 326 HB -0.42 0.06 0.12 -0.04 1.89 1.61 2dy3D1 ILE 326 HG12 -0.07 -0.03 -0.13 -0.04 1.49 1.22 2dy3D1 ILE 326 HG13 -0.26 -0.00 -0.16 -0.04 1.21 0.75 2dy3D1 ILE 326 HG23 -0.59 -0.01 -0.13 -0.04 0.93 0.16 2dy3D1 ILE 326 HD13 -1.17 -0.00 -0.20 -0.04 0.88 -0.53 2dy3D1 PHE 327 H -0.22 0.34 0.21 -0.55 8.34 8.12 2dy3D1 PHE 327 HA 0.01 0.21 0.48 -0.75 4.62 4.57 2dy3D1 PHE 327 HB2 0.04 -0.04 -0.12 -0.04 3.15 2.99 2dy3D1 PHE 327 HB3 -0.48 0.11 -0.23 -0.04 3.06 2.42 2dy3D1 PHE 327 HD2 -0.02 0.02 -0.29 -0.04 7.28 6.95 2dy3D1 PHE 327 HE2 0.05 0.07 -0.13 -0.04 7.38 7.33 2dy3D1 PHE 327 HZ -0.09 0.12 -0.13 -0.04 7.32 7.19 2dy3D1 GLY 328 H 0.24 0.67 0.03 -0.55 8.43 8.82 2dy3D1 GLY 328 HA2 0.21 0.02 0.30 -0.51 4.01 4.04 2dy3D1 GLY 328 HA3 0.04 0.12 1.12 -0.51 4.01 4.78 2dy3D1 GLU 329 H 0.04 0.15 0.04 -0.55 8.60 8.29 2dy3D1 GLU 329 HA 0.04 0.01 0.41 -0.75 4.29 3.99 2dy3D1 GLU 329 HB2 0.03 0.03 0.05 -0.04 2.09 2.16 2dy3D1 GLU 329 HB3 0.01 0.01 0.04 -0.04 1.99 2.02 2dy3D1 GLU 329 HG2 0.01 0.03 -0.18 -0.04 2.34 2.16 2dy3D1 GLU 329 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 2dy3D1 ASN 330 H 0.01 0.12 0.18 -0.55 8.53 8.29 2dy3D1 ASN 330 HA -0.01 0.02 0.30 -0.75 4.76 4.32 2dy3D1 ASN 330 HB2 -0.00 0.29 0.05 -0.04 2.88 3.17 2dy3D1 ASN 330 HB3 -0.00 -0.09 0.19 -0.04 2.79 2.85 2dy3D1 ASN 330 HD21 -0.00 0.01 -0.10 -0.04 7.03 6.90 2dy3D1 ASN 330 HD22 -0.00 0.07 -0.24 -0.04 7.74 7.53 2dy3D1 GLY 331 H 0.01 0.32 -0.07 -0.55 8.43 8.14 2dy3D1 GLY 331 HA2 -0.01 0.08 0.33 -0.51 4.01 3.89 2dy3D1 GLY 331 HA3 0.06 0.03 0.08 -0.51 4.01 3.67 2dy3D1 HIS 332 H 0.30 0.24 0.02 -0.55 8.41 8.43 2dy3D1 HIS 332 HA 0.09 0.10 0.69 -0.75 4.63 4.76 2dy3D1 HIS 332 HB2 0.17 0.11 0.13 -0.04 3.26 3.63 2dy3D1 HIS 332 HB3 0.15 -0.08 0.08 -0.04 3.20 3.31 2dy3D1 HIS 332 HD2 0.11 0.06 -0.05 -0.04 6.97 7.04 2dy3D1 HIS 332 HE1 0.06 0.01 -0.05 -0.04 7.75 7.72 2dy3D1 ASP 333 H 0.16 0.11 0.21 -0.55 8.40 8.33 2dy3D1 ASP 333 HA 0.20 0.16 0.53 -0.75 4.63 4.77 2dy3D1 ASP 333 HB2 0.12 -0.03 0.19 -0.04 2.71 2.95 2dy3D1 ASP 333 HB3 0.10 0.16 0.16 -0.04 2.70 3.08 2dy3D1 ALA 334 H 0.15 0.23 0.16 -0.55 8.40 8.39 2dy3D1 ALA 334 HA -0.19 0.15 0.34 -0.75 4.34 3.88 2dy3D1 ALA 334 HB3 -0.12 0.04 0.07 -0.04 1.41 1.36 2dy3D1 THR 335 H 0.06 0.10 -0.18 -0.55 8.28 7.72 2dy3D1 THR 335 HA 0.03 0.00 0.39 -0.75 4.39 4.06 2dy3D1 THR 335 HB 0.07 0.00 0.05 -0.04 4.32 4.39 2dy3D1 THR 335 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 2dy3D1 ASP 336 H 0.12 0.11 -0.26 -0.55 8.40 7.83 2dy3D1 ASP 336 HA 0.09 0.08 0.45 -0.75 4.63 4.50 2dy3D1 ASP 336 HB2 0.17 -0.07 0.13 -0.04 2.71 2.90 2dy3D1 ASP 336 HB3 0.25 0.08 0.11 -0.04 2.70 3.10 2dy3D1 PHE 337 H 0.25 0.45 -0.11 -0.55 8.34 8.38 2dy3D1 PHE 337 HA 0.00 0.07 0.38 -0.75 4.62 4.32 2dy3D1 PHE 337 HB2 0.10 0.07 0.05 -0.04 3.15 3.33 2dy3D1 PHE 337 HB3 -0.11 0.00 0.04 -0.04 3.06 2.94 2dy3D1 PHE 337 HD2 -0.10 -0.04 -0.04 -0.04 7.28 7.06 2dy3D1 PHE 337 HE2 -0.54 0.01 -0.08 -0.04 7.38 6.73 2dy3D1 PHE 337 HZ -0.43 -0.01 -0.10 -0.04 7.32 6.73 2dy3D1 ALA 338 H 0.04 0.53 -0.35 -0.55 8.40 8.06 2dy3D1 ALA 338 HA -0.18 0.00 0.19 -0.75 4.34 3.59 2dy3D1 ALA 338 HB3 -0.02 0.01 -0.29 -0.04 1.41 1.07 2dy3D1 GLU 339 H 0.00 0.44 -0.16 -0.55 8.60 8.34 2dy3D1 GLU 339 HA -0.01 0.03 0.49 -0.75 4.29 4.05 2dy3D1 GLU 339 HB2 0.03 0.12 0.22 -0.04 2.09 2.41 2dy3D1 GLU 339 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 2dy3D1 GLU 339 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 2dy3D1 GLU 339 HG3 0.03 0.20 0.12 -0.04 2.34 2.65 2dy3D1 ARG 340 H -0.04 0.44 -0.17 -0.55 8.46 8.14 2dy3D1 ARG 340 HA -0.01 0.02 0.46 -0.75 4.34 4.06 2dy3D1 ARG 340 HB2 -0.10 0.07 0.13 -0.04 1.90 1.95 2dy3D1 ARG 340 HB3 0.04 0.32 0.12 -0.04 1.80 2.24 2dy3D1 ARG 340 HG2 0.04 0.22 0.09 -0.04 1.67 1.97 2dy3D1 ARG 340 HG3 0.09 -0.12 0.07 -0.04 1.67 1.66 2dy3D1 ARG 340 HD2 0.04 0.20 0.14 -0.04 3.22 3.56 2dy3D1 ARG 340 HD3 0.02 -0.05 0.05 -0.04 3.22 3.20 2dy3D1 LEU 341 H -0.23 0.36 -0.26 -0.55 8.37 7.70 2dy3D1 LEU 341 HA -0.11 0.16 0.57 -0.75 4.35 4.23 2dy3D1 LEU 341 HB2 -0.38 0.04 0.03 -0.04 1.64 1.29 2dy3D1 LEU 341 HB3 -0.19 -0.08 0.06 -0.04 1.64 1.39 2dy3D1 LEU 341 HG -0.21 -0.03 -0.06 -0.04 1.64 1.31 2dy3D1 LEU 341 HD13 -0.51 0.06 -0.19 -0.04 0.93 0.24 2dy3D1 LEU 341 HD23 -0.65 -0.02 -0.08 -0.04 0.89 0.10 2dy3D1 ASP 342 H -0.06 0.35 -0.65 -0.55 8.40 7.49 2dy3D1 ASP 342 HA -0.03 0.02 0.33 -0.75 4.63 4.20 2dy3D1 ASP 342 HB2 -0.03 0.04 -0.08 -0.04 2.71 2.59 2dy3D1 ASP 342 HB3 -0.03 0.15 -0.01 -0.04 2.70 2.76 2dy3D1 THR 343 H -0.06 0.76 -0.04 -0.55 8.28 8.40 2dy3D1 THR 343 HA -0.02 0.13 0.67 -0.75 4.39 4.42 2dy3D1 THR 343 HB -0.05 0.18 -0.20 -0.04 4.32 4.21 2dy3D1 THR 343 HG23 -0.09 0.01 -0.18 -0.04 1.22 0.92 2dy3D1 ILE 344 H 0.01 0.11 0.14 -0.55 8.25 7.97 2dy3D1 ILE 344 HA 0.05 0.32 0.95 -0.75 4.18 4.74 2dy3D1 ILE 344 HB 0.23 -0.10 0.09 -0.04 1.89 2.06 2dy3D1 ILE 344 HG12 0.03 0.09 0.10 -0.04 1.49 1.67 2dy3D1 ILE 344 HG13 0.13 -0.29 0.00 -0.04 1.21 1.02 2dy3D1 ILE 344 HG23 0.05 0.05 -0.09 -0.04 0.93 0.90 2dy3D1 ILE 344 HD13 -0.04 0.03 0.01 -0.04 0.88 0.83 2dy3D1 ASN 345 H 0.08 0.24 0.11 -0.55 8.53 8.41 2dy3D1 ASN 345 HA -0.02 0.13 0.24 -0.75 4.76 4.35 2dy3D1 ASN 345 HB2 -0.02 0.01 -0.07 -0.04 2.88 2.76 2dy3D1 ASN 345 HB3 0.01 -0.02 -0.10 -0.04 2.79 2.64 2dy3D1 ASN 345 HD21 0.01 0.31 -0.09 -0.04 7.03 7.22 2dy3D1 ASN 345 HD22 0.02 -0.10 -0.01 -0.04 7.74 7.61 2dy3D1 TYR 346 H 0.31 0.05 -0.33 -0.55 8.29 7.77 2dy3D1 TYR 346 HA 0.09 0.07 0.32 -0.75 4.56 4.28 2dy3D1 TYR 346 HB2 0.01 -0.04 0.02 -0.04 3.06 3.01 2dy3D1 TYR 346 HB3 -0.03 0.06 -0.07 -0.04 2.98 2.90 2dy3D1 TYR 346 HD2 0.07 -0.01 0.00 -0.04 7.15 7.17 2dy3D1 TYR 346 HE2 0.18 -0.01 0.03 -0.04 6.85 7.01 2dy3D1 GLU 347 H 0.11 0.18 -0.20 -0.55 8.60 8.13 2dy3D1 GLU 347 HA 0.01 0.10 0.46 -0.75 4.29 4.10 2dy3D1 GLU 347 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 2dy3D1 GLU 347 HB3 -0.00 0.06 0.09 -0.04 1.99 2.10 2dy3D1 GLU 347 HG2 -0.02 0.07 -0.25 -0.04 2.34 2.10 2dy3D1 GLU 347 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.27 2dy3D1 VAL 348 H -0.03 0.25 -0.14 -0.55 8.24 7.77 2dy3D1 VAL 348 HA -0.03 0.10 0.32 -0.75 4.13 3.77 2dy3D1 VAL 348 HB -0.27 0.02 -0.05 -0.04 2.12 1.77 2dy3D1 VAL 348 HG13 -0.08 0.02 -0.15 -0.04 0.97 0.71 2dy3D1 VAL 348 HG23 -0.19 -0.01 0.03 -0.04 0.95 0.74 2dy3D1 VAL 349 H -0.05 0.36 -0.24 -0.55 8.24 7.75 2dy3D1 VAL 349 HA 0.08 0.05 0.42 -0.75 4.13 3.93 2dy3D1 VAL 349 HB 0.10 0.11 0.08 -0.04 2.12 2.37 2dy3D1 VAL 349 HG13 0.11 -0.03 0.01 -0.04 0.97 1.02 2dy3D1 VAL 349 HG23 0.11 0.03 -0.01 -0.04 0.95 1.04 2dy3D1 CYS 350 H -0.04 0.20 -0.50 -0.55 8.50 7.62 2dy3D1 CYS 350 HA -0.06 0.12 0.50 -0.75 4.58 4.39 2dy3D1 CYS 350 HB2 -0.04 0.09 0.09 -0.04 2.97 3.07 2dy3D1 CYS 350 HB3 -0.05 -0.08 0.04 -0.04 2.97 2.84 2dy3D1 ARG 351 H -0.10 0.26 -0.40 -0.55 8.46 7.67 2dy3D1 ARG 351 HA -0.10 0.02 0.51 -0.75 4.34 4.02 2dy3D1 ARG 351 HB2 -0.09 0.14 0.14 -0.04 1.90 2.04 2dy3D1 ARG 351 HB3 -0.10 0.05 -0.02 -0.04 1.80 1.69 2dy3D1 ARG 351 HG2 -0.02 0.07 -0.09 -0.04 1.67 1.58 2dy3D1 ARG 351 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.63 2dy3D1 ARG 351 HD2 -0.04 0.03 -0.26 -0.04 3.22 2.90 2dy3D1 ARG 351 HD3 -0.01 -0.12 -0.09 -0.04 3.22 2.97 2dy3D1 PRO 352 HA -1.00 0.08 0.42 -0.51 4.44 3.43 2dy3D1 PRO 352 HB2 -0.54 0.04 0.02 -0.04 2.28 1.76 2dy3D1 PRO 352 HB3 -1.30 -0.04 -0.02 -0.04 2.02 0.62 2dy3D1 PRO 352 HG2 -0.59 -0.03 -0.00 -0.04 2.03 1.37 2dy3D1 PRO 352 HG3 -2.25 -0.04 0.01 -0.04 2.03 -0.29 2dy3D1 PRO 352 HD2 -0.29 0.27 -0.19 -0.04 3.68 3.42 2dy3D1 PRO 352 HD3 -0.33 0.25 0.14 -0.04 3.65 3.67 2dy3D1 THR 353 H -0.06 0.46 0.21 -0.55 8.28 8.34 2dy3D1 THR 353 HA -0.06 0.13 0.57 -0.75 4.39 4.28 2dy3D1 THR 353 HB -0.06 0.21 -0.28 -0.04 4.32 4.15 2dy3D1 THR 353 HG23 0.02 0.05 -0.31 -0.04 1.22 0.94 2dy3D1 GLY 354 H 0.02 0.09 0.16 -0.55 8.43 8.15 2dy3D1 GLY 354 HA2 0.03 -0.01 0.41 -0.51 4.01 3.94 2dy3D1 GLY 354 HA3 0.06 0.08 0.52 -0.51 4.01 4.16 2dy3D1 ARG 355 H 0.06 0.08 0.22 -0.55 8.46 8.26 2dy3D1 ARG 355 HA 0.03 0.09 0.54 -0.75 4.34 4.25 2dy3D1 ARG 355 HB2 0.04 -0.00 0.14 -0.04 1.90 2.04 2dy3D1 ARG 355 HB3 0.03 0.00 0.15 -0.04 1.80 1.93 2dy3D1 ARG 355 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 2dy3D1 ARG 355 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 2dy3D1 ARG 355 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2dy3D1 ARG 355 HD3 0.02 -0.07 -0.10 -0.04 3.22 3.04 2dy3D1 THR 356 H 0.09 0.45 -0.27 -0.55 8.28 8.00 2dy3D1 THR 356 HA 0.12 0.10 0.29 -0.75 4.39 4.15 2dy3D1 THR 356 HB 0.14 -0.07 -0.23 -0.04 4.32 4.12 2dy3D1 THR 356 HG23 0.39 0.03 0.08 -0.04 1.22 1.68 2dy3D1 VAL 357 H 0.04 0.59 0.49 -0.55 8.24 8.81 2dy3D1 VAL 357 HA -0.01 0.15 0.92 -0.75 4.13 4.44 2dy3D1 VAL 357 HB -0.01 -0.04 0.16 -0.04 2.12 2.20 2dy3D1 VAL 357 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.83 2dy3D1 VAL 357 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 2dy3D1 ARG 358 H -0.06 0.14 0.16 -0.55 8.46 8.14 2dy3D1 ARG 358 HA -0.15 0.11 0.78 -0.75 4.34 4.34 2dy3D1 ARG 358 HB2 -0.15 -0.07 0.14 -0.04 1.90 1.78 2dy3D1 ARG 358 HB3 -0.44 0.01 -0.06 -0.04 1.80 1.27 2dy3D1 ARG 358 HG2 -0.14 0.04 -0.02 -0.04 1.67 1.51 2dy3D1 ARG 358 HG3 -0.09 0.00 -0.02 -0.04 1.67 1.53 2dy3D1 ARG 358 HD2 -0.02 -0.14 -0.13 -0.04 3.22 2.89 2dy3D1 ARG 358 HD3 -0.10 0.10 -0.17 -0.04 3.22 3.02 2dy3D1 ALA 359 H -0.20 0.80 0.47 -0.55 8.40 8.92 2dy3D1 ALA 359 HA -0.15 0.13 0.91 -0.75 4.34 4.47 2dy3D1 ALA 359 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 2dy3D1 TYR 360 H -0.00 0.20 0.16 -0.55 8.29 8.10 2dy3D1 TYR 360 HA 0.03 0.15 0.95 -0.75 4.56 4.94 2dy3D1 TYR 360 HB2 0.02 0.01 0.20 -0.04 3.06 3.26 2dy3D1 TYR 360 HB3 0.03 -0.02 0.09 -0.04 2.98 3.04 2dy3D1 TYR 360 HD2 0.03 0.02 0.05 -0.04 7.15 7.22 2dy3D1 TYR 360 HE2 0.04 0.13 0.04 -0.04 6.85 7.01 2dy3D1 VAL 361 H 0.11 0.48 0.17 -0.55 8.24 8.45 2dy3D1 VAL 361 HA 0.07 0.27 0.76 -0.75 4.13 4.48 2dy3D1 VAL 361 HB 0.03 0.02 0.02 -0.04 2.12 2.16 2dy3D1 VAL 361 HG13 0.02 0.04 -0.25 -0.04 0.97 0.73 2dy3D1 VAL 361 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81