============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 18 1.000 4.886 -1.408 13.184 -99.200 -91.000 TYR 46 0.840 20.313 -7.434 -5.947 -99.200 -91.000 PHE 52 1.000 24.431 0.637 -15.958 -99.200 -91.000 HIS 65 0.900 11.383 2.900 1.775 -99.200 -91.000 PHE 68 1.000 3.610 -2.624 5.594 -99.200 -91.000 HIS 79 0.900 -0.866 9.668 27.552 -99.200 -91.000 PHE 88 1.000 -6.990 3.159 17.504 -99.200 -91.000 HIS 91 0.900 -3.099 9.106 14.608 -99.200 -91.000 HIS 100 0.900 -8.608 -6.304 11.492 -99.200 -91.000 PHE 105 1.000 -1.480 -18.827 15.798 -99.200 -91.000 TYR 157 0.840 -26.568 8.184 3.852 -99.200 -91.000 HIS 159 0.900 -21.795 0.007 -1.923 -99.200 -91.000 PHE 169 1.000 -21.528 3.383 -5.525 -99.200 -91.000 PHE 178 1.000 -18.869 12.052 -2.302 -99.200 -91.000 TYR 192 0.840 -10.561 -8.592 5.493 -99.200 -91.000 TYR 250 0.840 8.281 -23.317 8.584 -99.200 -91.000 TYR 265 0.840 5.278 -0.910 -5.280 -99.200 -91.000 PHE 273 1.000 11.446 7.067 -11.008 -99.200 -91.000 PHE 274 1.000 14.392 -0.416 -11.391 -99.200 -91.000 TRP 284 1.040 14.730 6.775 -7.896 -99.200 -91.000 TRP6 284 1.020 15.268 8.261 -6.155 -99.200 -91.000 HIS 300 0.900 16.866 18.428 -5.622 -99.200 -91.000 PHE 307 1.000 11.111 16.411 -17.545 -99.200 -91.000 TRP 315 1.040 13.175 -4.274 -16.193 -99.200 -91.000 TRP6 315 1.020 14.280 -6.346 -16.103 -99.200 -91.000 TRP 324 1.040 22.771 4.789 -18.989 -99.200 -91.000 TRP6 324 1.020 20.471 5.139 -19.333 -99.200 -91.000 TRP 332 1.040 16.830 -1.118 -28.574 -99.200 -91.000 TRP6 332 1.020 17.743 -2.969 -27.439 -99.200 -91.000 TYR 340 0.840 7.283 8.127 -20.436 -99.200 -91.000 TYR 349 0.840 21.253 11.500 -17.105 -99.200 -91.000 PHE 352 1.000 18.833 18.809 -12.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwqA1 MET 1 HA -0.00 -0.11 0.19 -0.75 4.52 3.85 2dwqA1 MET 1 HB2 0.00 -0.01 -0.14 -0.04 2.15 1.96 2dwqA1 MET 1 HB3 0.00 -0.04 0.00 -0.04 2.03 1.95 2dwqA1 MET 1 HG2 -0.01 -0.03 0.02 -0.04 2.63 2.57 2dwqA1 MET 1 HG3 -0.01 0.09 0.11 -0.04 2.56 2.70 2dwqA1 MET 1 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 2dwqA1 LEU 2 H -0.02 0.07 0.10 -0.55 8.37 7.98 2dwqA1 LEU 2 HA -0.04 0.12 0.69 -0.75 4.35 4.37 2dwqA1 LEU 2 HB2 -0.06 -0.07 0.13 -0.04 1.64 1.61 2dwqA1 LEU 2 HB3 -0.07 -0.01 0.04 -0.04 1.64 1.56 2dwqA1 LEU 2 HG -0.05 -0.03 0.03 -0.04 1.64 1.55 2dwqA1 LEU 2 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 2dwqA1 LEU 2 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 2dwqA1 ALA 3 H -0.05 0.07 0.29 -0.55 8.40 8.15 2dwqA1 ALA 3 HA -0.11 0.13 0.73 -0.75 4.34 4.34 2dwqA1 ALA 3 HB3 -0.02 0.03 -0.27 -0.04 1.41 1.10 2dwqA1 VAL 4 H -0.29 0.82 0.35 -0.55 8.24 8.57 2dwqA1 VAL 4 HA -0.07 0.26 1.06 -0.75 4.13 4.63 2dwqA1 VAL 4 HB -0.60 -0.07 0.09 -0.04 2.12 1.50 2dwqA1 VAL 4 HG13 0.08 0.00 -0.24 -0.04 0.97 0.77 2dwqA1 VAL 4 HG23 -0.25 0.00 -0.14 -0.04 0.95 0.52 2dwqA1 GLY 5 H 0.03 0.81 0.35 -0.55 8.43 9.07 2dwqA1 GLY 5 HA2 0.07 0.11 0.88 -0.51 4.01 4.55 2dwqA1 GLY 5 HA3 0.03 0.05 0.31 -0.51 4.01 3.89 2dwqA1 ILE 6 H 0.15 0.90 0.50 -0.55 8.25 9.25 2dwqA1 ILE 6 HA 0.17 0.38 1.05 -0.75 4.18 5.02 2dwqA1 ILE 6 HB 0.25 -0.01 0.20 -0.04 1.89 2.28 2dwqA1 ILE 6 HG12 0.18 -0.06 -0.04 -0.04 1.49 1.54 2dwqA1 ILE 6 HG13 0.34 0.04 -0.17 -0.04 1.21 1.37 2dwqA1 ILE 6 HG23 0.16 -0.02 -0.05 -0.04 0.93 0.97 2dwqA1 ILE 6 HD13 0.44 0.01 -0.10 -0.04 0.88 1.19 2dwqA1 VAL 7 H 0.11 0.74 0.43 -0.55 8.24 8.97 2dwqA1 VAL 7 HA 0.02 0.01 0.77 -0.75 4.13 4.18 2dwqA1 VAL 7 HB 0.00 -0.05 0.02 -0.04 2.12 2.06 2dwqA1 VAL 7 HG13 -0.01 0.02 -0.34 -0.04 0.97 0.60 2dwqA1 VAL 7 HG23 -0.11 0.02 -0.18 -0.04 0.95 0.63 2dwqA1 GLY 8 H 0.05 0.29 0.19 -0.55 8.43 8.41 2dwqA1 GLY 8 HA2 0.07 0.10 0.48 -0.51 4.01 4.15 2dwqA1 GLY 8 HA3 0.13 0.01 0.48 -0.51 4.01 4.12 2dwqA1 LEU 9 H 0.11 0.14 0.13 -0.55 8.37 8.21 2dwqA1 LEU 9 HA 0.01 0.10 0.51 -0.75 4.35 4.22 2dwqA1 LEU 9 HB2 0.05 -0.02 0.11 -0.04 1.64 1.75 2dwqA1 LEU 9 HB3 0.01 0.13 0.14 -0.04 1.64 1.87 2dwqA1 LEU 9 HG -0.01 -0.03 0.01 -0.04 1.64 1.56 2dwqA1 LEU 9 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 2dwqA1 LEU 9 HD23 -0.02 0.02 0.04 -0.04 0.89 0.89 2dwqA1 PRO 10 HA 0.01 -0.00 0.61 -0.51 4.44 4.56 2dwqA1 PRO 10 HB2 -0.01 0.08 -0.02 -0.04 2.28 2.29 2dwqA1 PRO 10 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 2dwqA1 PRO 10 HG2 -0.01 0.09 0.07 -0.04 2.03 2.13 2dwqA1 PRO 10 HG3 -0.01 0.05 0.07 -0.04 2.03 2.09 2dwqA1 PRO 10 HD2 -0.01 0.15 0.17 -0.04 3.68 3.94 2dwqA1 PRO 10 HD3 -0.01 0.09 0.22 -0.04 3.65 3.91 2dwqA1 ASN 11 H 0.00 0.04 0.17 -0.55 8.53 8.20 2dwqA1 ASN 11 HA -0.01 -0.06 0.36 -0.75 4.76 4.30 2dwqA1 ASN 11 HB2 -0.03 0.31 -0.04 -0.04 2.88 3.08 2dwqA1 ASN 11 HB3 -0.05 0.01 0.20 -0.04 2.79 2.91 2dwqA1 ASN 11 HD21 -0.02 0.04 -0.01 -0.04 7.03 7.00 2dwqA1 ASN 11 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.65 2dwqA1 VAL 12 H 0.02 -0.44 0.18 -0.55 8.24 7.45 2dwqA1 VAL 12 HA -0.03 0.26 0.73 -0.75 4.13 4.34 2dwqA1 VAL 12 HB 0.04 -0.01 -0.06 -0.04 2.12 2.04 2dwqA1 VAL 12 HG13 0.00 0.06 -0.07 -0.04 0.97 0.92 2dwqA1 VAL 12 HG23 0.05 -0.07 -0.13 -0.04 0.95 0.76 2dwqA1 GLY 13 H 0.03 -0.21 0.20 -0.55 8.43 7.90 2dwqA1 GLY 13 HA2 0.06 0.02 0.33 -0.51 4.01 3.91 2dwqA1 GLY 13 HA3 0.09 0.32 0.88 -0.51 4.01 4.78 2dwqA1 LYS 14 H 0.06 0.11 -0.15 -0.55 8.42 7.88 2dwqA1 LYS 14 HA 0.08 0.12 0.28 -0.75 4.32 4.04 2dwqA1 LYS 14 HB2 0.08 0.08 0.03 -0.04 1.87 2.02 2dwqA1 LYS 14 HB3 0.06 -0.00 0.01 -0.04 1.79 1.82 2dwqA1 LYS 14 HG2 0.09 -0.01 -0.11 -0.04 1.46 1.38 2dwqA1 LYS 14 HG3 0.10 0.04 -0.08 -0.04 1.46 1.48 2dwqA1 LYS 14 HD2 0.06 -0.08 -0.23 -0.04 1.69 1.40 2dwqA1 LYS 14 HD3 0.07 0.12 -0.00 -0.04 1.68 1.82 2dwqA1 LYS 14 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.87 2dwqA1 LYS 14 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 2dwqA1 SER 15 H 0.05 -0.09 -0.37 -0.55 8.46 7.50 2dwqA1 SER 15 HA 0.08 0.15 0.26 -0.75 4.49 4.22 2dwqA1 SER 15 HB2 0.03 -0.09 0.05 -0.04 3.95 3.91 2dwqA1 SER 15 HB3 0.04 0.13 -0.01 -0.04 3.93 4.05 2dwqA1 THR 16 H 0.05 -0.02 -0.14 -0.55 8.28 7.61 2dwqA1 THR 16 HA 0.03 0.12 0.30 -0.75 4.39 4.09 2dwqA1 THR 16 HB 0.03 -0.06 -0.04 -0.04 4.32 4.21 2dwqA1 THR 16 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 2dwqA1 LEU 17 H 0.04 0.56 -0.16 -0.55 8.37 8.27 2dwqA1 LEU 17 HA -0.03 -0.01 0.31 -0.75 4.35 3.87 2dwqA1 LEU 17 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 2dwqA1 LEU 17 HB3 0.05 0.05 0.12 -0.04 1.64 1.82 2dwqA1 LEU 17 HG -0.09 0.06 -0.20 -0.04 1.64 1.38 2dwqA1 LEU 17 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.69 2dwqA1 LEU 17 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.67 2dwqA1 PHE 18 H 0.16 0.52 0.01 -0.55 8.34 8.47 2dwqA1 PHE 18 HA -0.06 0.01 0.22 -0.75 4.62 4.04 2dwqA1 PHE 18 HB2 -0.01 -0.03 0.07 -0.04 3.15 3.15 2dwqA1 PHE 18 HB3 -0.01 0.06 -0.03 -0.04 3.06 3.04 2dwqA1 PHE 18 HD2 0.00 -0.00 -0.18 -0.04 7.28 7.05 2dwqA1 PHE 18 HE2 0.04 0.08 -0.46 -0.04 7.38 7.00 2dwqA1 PHE 18 HZ 0.03 0.07 -0.42 -0.04 7.32 6.97 2dwqA1 ASN 19 H 0.11 0.29 -0.60 -0.55 8.53 7.78 2dwqA1 ASN 19 HA 0.10 0.03 0.37 -0.75 4.76 4.51 2dwqA1 ASN 19 HB2 0.05 0.22 0.29 -0.04 2.88 3.40 2dwqA1 ASN 19 HB3 0.03 -0.05 -0.04 -0.04 2.79 2.69 2dwqA1 ASN 19 HD21 0.06 -0.11 -0.02 -0.04 7.03 6.92 2dwqA1 ASN 19 HD22 0.08 0.68 0.15 -0.04 7.74 8.61 2dwqA1 ALA 20 H -0.04 0.61 -0.04 -0.55 8.40 8.39 2dwqA1 ALA 20 HA -0.04 0.05 0.59 -0.75 4.34 4.19 2dwqA1 ALA 20 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.40 2dwqA1 LEU 21 H -0.19 0.41 -0.07 -0.55 8.37 7.97 2dwqA1 LEU 21 HA -0.20 -0.05 0.26 -0.75 4.35 3.61 2dwqA1 LEU 21 HB2 -0.42 -0.02 0.04 -0.04 1.64 1.20 2dwqA1 LEU 21 HB3 -0.68 0.23 0.05 -0.04 1.64 1.20 2dwqA1 LEU 21 HG -0.31 -0.04 -0.11 -0.04 1.64 1.14 2dwqA1 LEU 21 HD13 -0.71 -0.02 -0.13 -0.04 0.93 0.02 2dwqA1 LEU 21 HD23 -0.39 0.02 -0.31 -0.04 0.89 0.17 2dwqA1 THR 22 H -0.20 0.47 -0.39 -0.55 8.28 7.61 2dwqA1 THR 22 HA -0.08 0.02 0.44 -0.75 4.39 4.02 2dwqA1 THR 22 HB 0.04 -0.04 -0.05 -0.04 4.32 4.23 2dwqA1 THR 22 HG23 0.12 0.05 -0.13 -0.04 1.22 1.21 2dwqA1 ARG 23 H -0.04 0.52 -0.02 -0.55 8.46 8.37 2dwqA1 ARG 23 HA -0.01 -0.06 0.36 -0.75 4.34 3.87 2dwqA1 ARG 23 HB2 -0.02 0.10 0.25 -0.04 1.90 2.19 2dwqA1 ARG 23 HB3 -0.04 0.00 0.35 -0.04 1.80 2.07 2dwqA1 ARG 23 HG2 -0.02 -0.05 0.02 -0.04 1.67 1.58 2dwqA1 ARG 23 HG3 -0.02 0.05 -0.15 -0.04 1.67 1.51 2dwqA1 ARG 23 HD2 -0.01 -0.00 0.07 -0.04 3.22 3.24 2dwqA1 ARG 23 HD3 -0.00 -0.05 0.03 -0.04 3.22 3.15 2dwqA1 ALA 24 H -0.06 0.74 -0.25 -0.55 8.40 8.29 2dwqA1 ALA 24 HA -0.04 0.14 0.50 -0.75 4.34 4.20 2dwqA1 ALA 24 HB3 -0.06 -0.03 0.05 -0.04 1.41 1.33 2dwqA1 ASN 25 H -0.06 0.37 0.05 -0.55 8.53 8.34 2dwqA1 ASN 25 HA -0.04 -0.05 0.38 -0.75 4.76 4.29 2dwqA1 ASN 25 HB2 -0.04 0.21 0.25 -0.04 2.88 3.26 2dwqA1 ASN 25 HB3 -0.04 -0.05 0.02 -0.04 2.79 2.68 2dwqA1 ASN 25 HD21 -0.07 0.51 0.24 -0.04 7.03 7.67 2dwqA1 ASN 25 HD22 -0.05 -0.03 0.15 -0.04 7.74 7.76 2dwqA1 ALA 26 H -0.03 0.91 -0.33 -0.55 8.40 8.41 2dwqA1 ALA 26 HA -0.01 -0.06 0.36 -0.75 4.34 3.87 2dwqA1 ALA 26 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.36 2dwqA1 LEU 27 H -0.02 0.61 -0.04 -0.55 8.37 8.37 2dwqA1 LEU 27 HA -0.01 -0.08 0.59 -0.75 4.35 4.10 2dwqA1 LEU 27 HB2 -0.02 0.11 0.34 -0.04 1.64 2.04 2dwqA1 LEU 27 HB3 -0.01 -0.12 0.22 -0.04 1.64 1.68 2dwqA1 LEU 27 HG -0.01 0.10 0.09 -0.04 1.64 1.77 2dwqA1 LEU 27 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2dwqA1 LEU 27 HD23 -0.01 -0.04 0.04 -0.04 0.89 0.84 2dwqA1 ALA 28 H -0.01 0.48 -0.22 -0.55 8.40 8.11 2dwqA1 ALA 28 HA -0.01 -0.16 0.34 -0.75 4.34 3.77 2dwqA1 ALA 28 HB3 -0.02 0.21 0.07 -0.04 1.41 1.63 2dwqA1 ALA 29 H -0.00 0.10 0.07 -0.55 8.40 8.01 2dwqA1 ALA 29 HA -0.00 0.02 0.17 -0.75 4.34 3.77 2dwqA1 ALA 29 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 2dwqA1 THR 35 HA 0.01 -0.13 0.22 -0.75 4.39 3.73 2dwqA1 THR 35 HB 0.00 0.01 0.07 -0.04 4.32 4.36 2dwqA1 THR 35 HG23 0.01 -0.02 -0.29 -0.04 1.22 0.88 2dwqA1 ILE 36 H 0.01 0.10 0.06 -0.55 8.25 7.86 2dwqA1 ILE 36 HA 0.01 0.17 0.50 -0.75 4.18 4.11 2dwqA1 ILE 36 HB 0.01 0.06 0.08 -0.04 1.89 2.01 2dwqA1 ILE 36 HG12 0.02 -0.19 -0.16 -0.04 1.49 1.11 2dwqA1 ILE 36 HG13 0.02 0.09 -0.06 -0.04 1.21 1.22 2dwqA1 ILE 36 HG23 0.01 -0.01 0.16 -0.04 0.93 1.04 2dwqA1 ILE 36 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 2dwqA1 ASP 37 H 0.02 0.39 0.14 -0.55 8.40 8.40 2dwqA1 ASP 37 HA 0.01 0.13 0.81 -0.75 4.63 4.83 2dwqA1 ASP 37 HB2 0.02 0.11 0.09 -0.04 2.71 2.88 2dwqA1 ASP 37 HB3 0.04 0.09 0.30 -0.04 2.70 3.09 2dwqA1 LYS 38 H 0.02 0.44 -0.24 -0.55 8.42 8.08 2dwqA1 LYS 38 HA 0.07 0.06 0.22 -0.75 4.32 3.91 2dwqA1 LYS 38 HB2 -0.02 -0.02 -0.05 -0.04 1.87 1.74 2dwqA1 LYS 38 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 2dwqA1 LYS 38 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2dwqA1 LYS 38 HG3 0.00 0.09 0.11 -0.04 1.46 1.61 2dwqA1 LYS 38 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2dwqA1 LYS 38 HD3 0.00 -0.04 0.01 -0.04 1.68 1.62 2dwqA1 LYS 38 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2dwqA1 LYS 38 HE3 0.00 0.06 0.05 -0.04 2.99 3.07 2dwqA1 ASN 39 H -0.01 0.05 -0.54 -0.55 8.53 7.49 2dwqA1 ASN 39 HA -0.34 0.19 0.94 -0.75 4.76 4.80 2dwqA1 ASN 39 HB2 -0.11 0.09 -0.09 -0.04 2.88 2.73 2dwqA1 ASN 39 HB3 -0.29 -0.12 0.17 -0.04 2.79 2.51 2dwqA1 ASN 39 HD21 -0.09 0.07 -0.20 -0.04 7.03 6.77 2dwqA1 ASN 39 HD22 -0.08 0.06 -0.15 -0.04 7.74 7.53 2dwqA1 VAL 40 H 0.12 0.73 0.01 -0.55 8.24 8.56 2dwqA1 VAL 40 HA 0.26 0.24 1.20 -0.75 4.13 5.07 2dwqA1 VAL 40 HB 0.06 0.01 0.16 -0.04 2.12 2.30 2dwqA1 VAL 40 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 2dwqA1 VAL 40 HG23 0.04 -0.04 -0.11 -0.04 0.95 0.79 2dwqA1 GLY 41 H 0.26 0.57 0.30 -0.55 8.43 9.02 2dwqA1 GLY 41 HA2 0.01 0.22 0.85 -0.51 4.01 4.58 2dwqA1 GLY 41 HA3 -0.10 -0.02 0.17 -0.51 4.01 3.55 2dwqA1 VAL 42 H -0.06 0.27 0.10 -0.55 8.24 8.00 2dwqA1 VAL 42 HA 0.06 0.25 1.02 -0.75 4.13 4.70 2dwqA1 VAL 42 HB -0.27 -0.02 -0.19 -0.04 2.12 1.60 2dwqA1 VAL 42 HG13 -0.31 0.01 -0.24 -0.04 0.97 0.38 2dwqA1 VAL 42 HG23 -0.17 0.00 0.02 -0.04 0.95 0.76 2dwqA1 VAL 43 H 0.21 0.35 0.13 -0.55 8.24 8.38 2dwqA1 VAL 43 HA -0.01 0.17 0.69 -0.75 4.13 4.23 2dwqA1 VAL 43 HB 0.19 -0.04 0.13 -0.04 2.12 2.37 2dwqA1 VAL 43 HG13 -0.01 0.02 -0.23 -0.04 0.97 0.71 2dwqA1 VAL 43 HG23 -0.10 -0.00 -0.06 -0.04 0.95 0.74 2dwqA1 PRO 44 HA 0.07 0.11 0.43 -0.51 4.44 4.54 2dwqA1 PRO 44 HB2 0.00 -0.08 0.03 -0.04 2.28 2.19 2dwqA1 PRO 44 HB3 0.01 0.07 0.01 -0.04 2.02 2.07 2dwqA1 PRO 44 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 2dwqA1 PRO 44 HG3 0.02 0.07 -0.03 -0.04 2.03 2.04 2dwqA1 PRO 44 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 2dwqA1 PRO 44 HD3 -0.02 0.62 0.25 -0.04 3.65 4.47 2dwqA1 LEU 45 H -0.03 0.67 0.34 -0.55 8.37 8.81 2dwqA1 LEU 45 HA -0.05 0.05 0.60 -0.75 4.35 4.20 2dwqA1 LEU 45 HB2 -0.13 0.11 -0.06 -0.04 1.64 1.52 2dwqA1 LEU 45 HB3 -0.19 -0.06 -0.19 -0.04 1.64 1.17 2dwqA1 LEU 45 HG -0.14 0.04 -0.17 -0.04 1.64 1.33 2dwqA1 LEU 45 HD13 -0.67 -0.00 -0.15 -0.04 0.93 0.06 2dwqA1 LEU 45 HD23 -0.12 0.01 -0.10 -0.04 0.89 0.64 2dwqA1 GLU 46 H -0.05 0.11 0.10 -0.55 8.60 8.21 2dwqA1 GLU 46 HA 0.00 0.18 0.74 -0.75 4.29 4.46 2dwqA1 GLU 46 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.02 2dwqA1 GLU 46 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2dwqA1 GLU 46 HG2 -0.02 0.07 -0.02 -0.04 2.34 2.32 2dwqA1 GLU 46 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.30 2dwqA1 ASP 47 H 0.00 0.26 0.00 -0.55 8.40 8.12 2dwqA1 ASP 47 HA -0.08 0.21 0.95 -0.75 4.63 4.95 2dwqA1 ASP 47 HB2 -0.09 0.12 -0.26 -0.04 2.71 2.44 2dwqA1 ASP 47 HB3 -0.04 -0.06 0.12 -0.04 2.70 2.68 2dwqA1 GLU 48 H -0.06 0.28 0.00 -0.55 8.60 8.28 2dwqA1 GLU 48 HA 0.13 0.09 0.33 -0.75 4.29 4.09 2dwqA1 GLU 48 HB2 -0.10 0.00 0.10 -0.04 2.09 2.06 2dwqA1 GLU 48 HB3 -0.04 0.05 -0.05 -0.04 1.99 1.90 2dwqA1 GLU 48 HG2 -0.01 0.01 0.01 -0.04 2.34 2.32 2dwqA1 GLU 48 HG3 -0.01 0.07 0.00 -0.04 2.34 2.36 2dwqA1 ARG 49 H -0.34 0.10 -0.34 -0.55 8.46 7.34 2dwqA1 ARG 49 HA -0.56 0.04 0.33 -0.75 4.34 3.39 2dwqA1 ARG 49 HB2 -0.45 -0.00 -0.01 -0.04 1.90 1.39 2dwqA1 ARG 49 HB3 -1.01 0.06 -0.04 -0.04 1.80 0.77 2dwqA1 ARG 49 HG2 -3.41 0.02 -0.01 -0.04 1.67 -1.77 2dwqA1 ARG 49 HG3 -0.91 -0.06 0.01 -0.04 1.67 0.66 2dwqA1 ARG 49 HD2 -2.23 0.01 0.00 -0.04 3.22 0.96 2dwqA1 ARG 49 HD3 -0.98 0.04 -0.01 -0.04 3.22 2.22 2dwqA1 LEU 50 H -0.22 0.35 -0.29 -0.55 8.37 7.67 2dwqA1 LEU 50 HA -0.37 0.01 0.28 -0.75 4.35 3.52 2dwqA1 LEU 50 HB2 -0.32 0.36 0.13 -0.04 1.64 1.77 2dwqA1 LEU 50 HB3 -0.60 0.01 -0.12 -0.04 1.64 0.89 2dwqA1 LEU 50 HG 0.04 -0.07 -0.01 -0.04 1.64 1.56 2dwqA1 LEU 50 HD13 -0.16 0.00 -0.19 -0.04 0.93 0.54 2dwqA1 LEU 50 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.63 2dwqA1 TYR 51 H -0.08 0.56 -0.29 -0.55 8.29 7.92 2dwqA1 TYR 51 HA -0.01 0.15 0.64 -0.75 4.56 4.58 2dwqA1 TYR 51 HB2 -0.03 0.04 0.11 -0.04 3.06 3.14 2dwqA1 TYR 51 HB3 -0.01 0.01 0.00 -0.04 2.98 2.94 2dwqA1 TYR 51 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.06 2dwqA1 TYR 51 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.68 2dwqA1 ALA 52 H 0.05 0.30 0.06 -0.55 8.40 8.27 2dwqA1 ALA 52 HA 0.10 0.04 0.41 -0.75 4.34 4.13 2dwqA1 ALA 52 HB3 0.18 0.01 0.09 -0.04 1.41 1.65 2dwqA1 LEU 53 H -0.02 0.60 -0.22 -0.55 8.37 8.18 2dwqA1 LEU 53 HA 0.13 -0.00 0.20 -0.75 4.35 3.93 2dwqA1 LEU 53 HB2 -0.17 0.08 -0.00 -0.04 1.64 1.51 2dwqA1 LEU 53 HB3 0.02 -0.00 -0.08 -0.04 1.64 1.53 2dwqA1 LEU 53 HG 0.08 -0.06 -0.06 -0.04 1.64 1.55 2dwqA1 LEU 53 HD13 -0.44 -0.03 -0.13 -0.04 0.93 0.28 2dwqA1 LEU 53 HD23 0.13 0.00 -0.10 -0.04 0.89 0.88 2dwqA1 GLN 54 H 0.01 0.15 -0.50 -0.55 8.47 7.58 2dwqA1 GLN 54 HA 0.12 0.03 0.23 -0.75 4.36 3.98 2dwqA1 GLN 54 HB2 -0.02 0.02 0.14 -0.04 2.15 2.25 2dwqA1 GLN 54 HB3 0.11 0.06 0.15 -0.04 2.02 2.30 2dwqA1 GLN 54 HG2 0.09 -0.04 -0.16 -0.04 2.40 2.24 2dwqA1 GLN 54 HG3 0.07 0.24 0.02 -0.04 2.39 2.67 2dwqA1 GLN 54 HE21 0.16 -0.12 -0.06 -0.04 6.97 6.91 2dwqA1 GLN 54 HE22 0.08 0.39 -0.03 -0.04 7.69 8.09 2dwqA1 ARG 55 H 0.08 0.56 -0.09 -0.55 8.46 8.45 2dwqA1 ARG 55 HA 0.05 0.03 0.46 -0.75 4.34 4.11 2dwqA1 ARG 55 HB2 0.05 -0.01 0.15 -0.04 1.90 2.05 2dwqA1 ARG 55 HB3 0.02 -0.00 0.15 -0.04 1.80 1.92 2dwqA1 ARG 55 HG2 0.01 0.04 0.06 -0.04 1.67 1.75 2dwqA1 ARG 55 HG3 0.03 -0.06 0.03 -0.04 1.67 1.63 2dwqA1 ARG 55 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.14 2dwqA1 ARG 55 HD3 -0.01 0.05 -0.07 -0.04 3.22 3.15 2dwqA1 THR 56 H -0.01 0.37 -0.04 -0.55 8.28 8.05 2dwqA1 THR 56 HA -0.21 -0.00 0.29 -0.75 4.39 3.71 2dwqA1 THR 56 HB -0.10 0.16 0.00 -0.04 4.32 4.35 2dwqA1 THR 56 HG23 -1.00 -0.02 -0.31 -0.04 1.22 -0.15 2dwqA1 PHE 57 H 0.09 0.32 -0.98 -0.55 8.34 7.22 2dwqA1 PHE 57 HA 0.03 0.07 0.83 -0.75 4.62 4.80 2dwqA1 PHE 57 HB2 0.04 0.09 -0.03 -0.04 3.15 3.20 2dwqA1 PHE 57 HB3 0.06 -0.14 0.06 -0.04 3.06 3.01 2dwqA1 PHE 57 HD2 0.05 0.18 -0.18 -0.04 7.28 7.28 2dwqA1 PHE 57 HE2 -0.00 -0.16 -0.11 -0.04 7.38 7.07 2dwqA1 PHE 57 HZ -0.62 -0.11 -0.16 -0.04 7.32 6.39 2dwqA1 ALA 58 H 0.03 1.07 0.21 -0.55 8.40 9.16 2dwqA1 ALA 58 HA 0.08 0.02 0.77 -0.75 4.34 4.45 2dwqA1 ALA 58 HB3 0.04 0.01 0.14 -0.04 1.41 1.55 2dwqA1 LYS 59 H 0.07 0.25 0.08 -0.55 8.42 8.27 2dwqA1 LYS 59 HA 0.03 0.05 0.60 -0.75 4.32 4.25 2dwqA1 LYS 59 HB2 0.07 0.09 0.11 -0.04 1.87 2.10 2dwqA1 LYS 59 HB3 0.05 -0.04 0.26 -0.04 1.79 2.02 2dwqA1 LYS 59 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 2dwqA1 LYS 59 HG3 0.03 -0.03 0.00 -0.04 1.46 1.43 2dwqA1 LYS 59 HD2 0.04 0.04 0.02 -0.04 1.69 1.75 2dwqA1 LYS 59 HD3 0.07 0.02 0.02 -0.04 1.68 1.75 2dwqA1 LYS 59 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 2dwqA1 LYS 59 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 2dwqA1 GLY 60 H 0.01 0.32 0.01 -0.55 8.43 8.23 2dwqA1 GLY 60 HA2 0.01 -0.02 0.29 -0.51 4.01 3.79 2dwqA1 GLY 60 HA3 0.02 0.05 0.86 -0.51 4.01 4.43 2dwqA1 GLU 61 H 0.02 0.03 0.20 -0.55 8.60 8.29 2dwqA1 GLU 61 HA 0.02 0.21 0.74 -0.75 4.29 4.51 2dwqA1 GLU 61 HB2 0.01 -0.04 0.01 -0.04 2.09 2.02 2dwqA1 GLU 61 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 2dwqA1 GLU 61 HG2 0.01 -0.02 0.04 -0.04 2.34 2.34 2dwqA1 GLU 61 HG3 0.01 0.05 0.09 -0.04 2.34 2.46 2dwqA1 ARG 62 H 0.03 -0.02 0.10 -0.55 8.46 8.02 2dwqA1 ARG 62 HA 0.03 0.04 0.58 -0.75 4.34 4.24 2dwqA1 ARG 62 HB2 0.03 0.10 0.06 -0.04 1.90 2.06 2dwqA1 ARG 62 HB3 0.03 0.05 0.10 -0.04 1.80 1.94 2dwqA1 ARG 62 HG2 0.02 -0.05 0.14 -0.04 1.67 1.74 2dwqA1 ARG 62 HG3 0.02 0.02 0.07 -0.04 1.67 1.74 2dwqA1 ARG 62 HD2 0.02 0.07 0.01 -0.04 3.22 3.29 2dwqA1 ARG 62 HD3 0.02 -0.14 -0.13 -0.04 3.22 2.93 2dwqA1 VAL 63 H 0.04 0.12 0.16 -0.55 8.24 8.01 2dwqA1 VAL 63 HA 0.06 0.21 0.81 -0.75 4.13 4.46 2dwqA1 VAL 63 HB 0.05 -0.02 -0.23 -0.04 2.12 1.89 2dwqA1 VAL 63 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 2dwqA1 VAL 63 HG23 0.08 0.03 -0.02 -0.04 0.95 1.00 2dwqA1 PRO 64 HA 0.05 0.21 0.96 -0.51 4.44 5.15 2dwqA1 PRO 64 HB2 0.05 -0.01 -0.44 -0.04 2.28 1.85 2dwqA1 PRO 64 HB3 0.08 0.22 -0.16 -0.04 2.02 2.11 2dwqA1 PRO 64 HG2 0.08 -0.06 -0.17 -0.04 2.03 1.83 2dwqA1 PRO 64 HG3 0.14 0.14 -0.12 -0.04 2.03 2.14 2dwqA1 PRO 64 HD2 0.10 0.11 0.11 -0.04 3.68 3.96 2dwqA1 PRO 64 HD3 0.11 0.23 -0.01 -0.04 3.65 3.94 2dwqA1 PRO 65 HA 0.03 0.01 0.41 -0.51 4.44 4.38 2dwqA1 PRO 65 HB2 0.01 0.02 -0.04 -0.04 2.28 2.22 2dwqA1 PRO 65 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 2dwqA1 PRO 65 HG2 0.03 0.04 0.12 -0.04 2.03 2.17 2dwqA1 PRO 65 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 2dwqA1 PRO 65 HD2 0.04 0.23 0.18 -0.04 3.68 4.08 2dwqA1 PRO 65 HD3 0.04 0.14 0.26 -0.04 3.65 4.05 2dwqA1 VAL 66 H -0.01 0.16 0.21 -0.55 8.24 8.05 2dwqA1 VAL 66 HA -0.07 0.30 0.92 -0.75 4.13 4.52 2dwqA1 VAL 66 HB -0.25 -0.05 -0.04 -0.04 2.12 1.74 2dwqA1 VAL 66 HG13 -0.14 0.02 -0.11 -0.04 0.97 0.71 2dwqA1 VAL 66 HG23 -0.29 -0.03 -0.07 -0.04 0.95 0.52 2dwqA1 VAL 67 H -0.10 0.41 0.23 -0.55 8.24 8.23 2dwqA1 VAL 67 HA -0.08 0.17 0.87 -0.75 4.13 4.34 2dwqA1 VAL 67 HB -0.22 -0.10 0.30 -0.04 2.12 2.06 2dwqA1 VAL 67 HG13 -0.17 0.07 -0.06 -0.04 0.97 0.77 2dwqA1 VAL 67 HG23 -0.07 0.02 -0.04 -0.04 0.95 0.82 2dwqA1 PRO 68 HA -0.15 -0.00 0.67 -0.51 4.44 4.45 2dwqA1 PRO 68 HB2 -0.08 0.18 0.22 -0.04 2.28 2.56 2dwqA1 PRO 68 HB3 -0.08 -0.08 0.11 -0.04 2.02 1.93 2dwqA1 PRO 68 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.99 2dwqA1 PRO 68 HG3 -0.02 -0.00 0.02 -0.04 2.03 2.00 2dwqA1 PRO 68 HD2 -0.04 0.10 0.21 -0.04 3.68 3.90 2dwqA1 PRO 68 HD3 -0.05 0.15 0.09 -0.04 3.65 3.80 2dwqA1 THR 69 H -0.18 0.01 0.19 -0.55 8.28 7.75 2dwqA1 THR 69 HA -0.38 0.21 0.69 -0.75 4.39 4.16 2dwqA1 THR 69 HB -0.32 0.19 -0.26 -0.04 4.32 3.90 2dwqA1 THR 69 HG23 -0.22 -0.04 -0.13 -0.04 1.22 0.80 2dwqA1 HIS 70 H -0.67 0.23 0.13 -0.55 8.41 7.56 2dwqA1 HIS 70 HA -0.03 0.09 0.71 -0.75 4.63 4.65 2dwqA1 HIS 70 HB2 0.01 -0.04 -0.26 -0.04 3.26 2.94 2dwqA1 HIS 70 HB3 -0.03 0.02 -0.35 -0.04 3.20 2.80 2dwqA1 HIS 70 HD2 -0.00 -0.04 -0.44 -0.04 6.97 6.43 2dwqA1 HIS 70 HE1 -0.05 0.05 -0.06 -0.04 7.75 7.64 2dwqA1 VAL 71 H 0.20 0.42 0.11 -0.55 8.24 8.42 2dwqA1 VAL 71 HA 0.07 0.19 0.87 -0.75 4.13 4.50 2dwqA1 VAL 71 HB 0.18 -0.10 0.12 -0.04 2.12 2.29 2dwqA1 VAL 71 HG13 -0.23 0.03 -0.08 -0.04 0.97 0.65 2dwqA1 VAL 71 HG23 0.16 0.09 -0.08 -0.04 0.95 1.08 2dwqA1 GLU 72 H -0.01 0.24 0.14 -0.55 8.60 8.42 2dwqA1 GLU 72 HA 0.05 0.16 0.79 -0.75 4.29 4.53 2dwqA1 GLU 72 HB2 0.05 0.01 0.09 -0.04 2.09 2.19 2dwqA1 GLU 72 HB3 -0.02 0.02 0.17 -0.04 1.99 2.12 2dwqA1 GLU 72 HG2 0.04 -0.02 -0.20 -0.04 2.34 2.12 2dwqA1 GLU 72 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 2dwqA1 PHE 73 H 0.19 0.79 0.44 -0.55 8.34 9.21 2dwqA1 PHE 73 HA 0.08 0.27 1.09 -0.75 4.62 5.31 2dwqA1 PHE 73 HB2 -0.06 -0.02 0.02 -0.04 3.15 3.05 2dwqA1 PHE 73 HB3 0.11 -0.04 -0.06 -0.04 3.06 3.03 2dwqA1 PHE 73 HD2 0.02 0.03 -0.14 -0.04 7.28 7.15 2dwqA1 PHE 73 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.22 2dwqA1 PHE 73 HZ 0.02 0.02 -0.36 -0.04 7.32 6.96 2dwqA1 VAL 74 H 0.24 0.76 0.51 -0.55 8.24 9.19 2dwqA1 VAL 74 HA 0.21 0.34 1.23 -0.75 4.13 5.16 2dwqA1 VAL 74 HB 0.06 0.06 -0.12 -0.04 2.12 2.08 2dwqA1 VAL 74 HG13 -0.02 -0.04 -0.31 -0.04 0.97 0.55 2dwqA1 VAL 74 HG23 0.05 0.02 -0.13 -0.04 0.95 0.85 2dwqA1 ASP 75 H -0.25 0.62 0.27 -0.55 8.40 8.49 2dwqA1 ASP 75 HA -0.24 0.12 0.92 -0.75 4.63 4.67 2dwqA1 ASP 75 HB2 -1.62 0.11 0.12 -0.04 2.71 1.28 2dwqA1 ASP 75 HB3 -0.55 -0.01 0.26 -0.04 2.70 2.35 2dwqA1 ILE 76 H -0.11 0.61 0.21 -0.55 8.25 8.41 2dwqA1 ILE 76 HA -0.28 0.10 0.15 -0.75 4.18 3.40 2dwqA1 ILE 76 HB -0.19 0.00 0.19 -0.04 1.89 1.85 2dwqA1 ILE 76 HG12 -0.07 0.04 -0.08 -0.04 1.49 1.34 2dwqA1 ILE 76 HG13 -0.11 0.02 -0.09 -0.04 1.21 0.99 2dwqA1 ILE 76 HG23 -0.78 -0.00 -0.18 -0.04 0.93 -0.08 2dwqA1 ILE 76 HD13 -0.09 0.00 -0.21 -0.04 0.88 0.55 2dwqA1 ALA 77 H -0.19 0.10 -0.03 -0.55 8.40 7.74 2dwqA1 ALA 77 HA -0.32 0.08 0.37 -0.75 4.34 3.72 2dwqA1 ALA 77 HB3 0.15 -0.01 0.08 -0.04 1.41 1.60 2dwqA1 GLY 78 H -0.18 0.04 -0.17 -0.55 8.43 7.57 2dwqA1 GLY 78 HA2 -0.12 -0.03 0.27 -0.51 4.01 3.62 2dwqA1 GLY 78 HA3 -0.20 0.05 0.27 -0.51 4.01 3.61 2dwqA1 LEU 79 H -0.26 0.51 -0.38 -0.55 8.37 7.69 2dwqA1 LEU 79 HA -0.15 -0.05 0.36 -0.75 4.35 3.75 2dwqA1 LEU 79 HB2 -0.25 0.15 0.06 -0.04 1.64 1.56 2dwqA1 LEU 79 HB3 -0.54 0.09 0.02 -0.04 1.64 1.17 2dwqA1 LEU 79 HG 0.02 0.00 -0.07 -0.04 1.64 1.55 2dwqA1 LEU 79 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2dwqA1 LEU 79 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 2dwqA1 VAL 80 H -0.43 0.48 0.06 -0.55 8.24 7.79 2dwqA1 VAL 80 HA -0.24 0.01 0.43 -0.75 4.13 3.58 2dwqA1 VAL 80 HB -0.06 -0.06 0.13 -0.04 2.12 2.09 2dwqA1 VAL 80 HG13 0.27 -0.03 -0.16 -0.04 0.97 1.01 2dwqA1 VAL 80 HG23 -0.87 0.06 -0.11 -0.04 0.95 -0.01 2dwqA1 LYS 81 H -0.09 0.49 -0.17 -0.55 8.42 8.10 2dwqA1 LYS 81 HA -0.06 -0.04 0.35 -0.75 4.32 3.81 2dwqA1 LYS 81 HB2 -0.08 0.06 0.19 -0.04 1.87 1.99 2dwqA1 LYS 81 HB3 -0.08 -0.00 0.08 -0.04 1.79 1.76 2dwqA1 LYS 81 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.38 2dwqA1 LYS 81 HG3 0.00 -0.01 -0.14 -0.04 1.46 1.26 2dwqA1 LYS 81 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.57 2dwqA1 LYS 81 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2dwqA1 LYS 81 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 2dwqA1 LYS 81 HE3 0.02 -0.08 -0.12 -0.04 2.99 2.76 2dwqA1 GLY 82 H -0.11 0.02 0.08 -0.55 8.43 7.87 2dwqA1 GLY 82 HA2 -0.11 -0.13 0.36 -0.51 4.01 3.62 2dwqA1 GLY 82 HA3 -0.10 -0.01 0.30 -0.51 4.01 3.70 2dwqA1 ALA 83 H -0.08 0.18 0.02 -0.55 8.40 7.97 2dwqA1 ALA 83 HA -0.03 -0.07 0.43 -0.75 4.34 3.91 2dwqA1 ALA 83 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 2dwqA1 HIS 84 H 0.08 0.03 0.13 -0.55 8.41 8.11 2dwqA1 HIS 84 HA 0.01 0.37 1.33 -0.75 4.63 5.59 2dwqA1 HIS 84 HB2 0.01 -0.06 -0.08 -0.04 3.26 3.09 2dwqA1 HIS 84 HB3 0.01 -0.09 0.13 -0.04 3.20 3.20 2dwqA1 HIS 84 HD2 0.00 -0.07 -0.05 -0.04 6.97 6.81 2dwqA1 HIS 84 HE1 0.00 -0.10 0.01 -0.04 7.75 7.62 2dwqA1 LYS 85 H 0.17 0.33 0.03 -0.55 8.42 8.40 2dwqA1 LYS 85 HA 0.09 0.14 0.77 -0.75 4.32 4.55 2dwqA1 LYS 85 HB2 0.07 0.04 -0.10 -0.04 1.87 1.84 2dwqA1 LYS 85 HB3 0.08 0.03 -0.06 -0.04 1.79 1.79 2dwqA1 LYS 85 HG2 0.05 0.35 0.05 -0.04 1.46 1.86 2dwqA1 LYS 85 HG3 0.05 -0.40 0.22 -0.04 1.46 1.28 2dwqA1 LYS 85 HD2 0.04 0.01 0.05 -0.04 1.69 1.76 2dwqA1 LYS 85 HD3 0.05 0.02 -0.05 -0.04 1.68 1.66 2dwqA1 LYS 85 HE2 0.04 0.04 0.00 -0.04 2.99 3.03 2dwqA1 LYS 85 HE3 0.03 -0.09 0.03 -0.04 2.99 2.92 2dwqA1 GLY 86 H 0.06 0.14 0.07 -0.55 8.43 8.15 2dwqA1 GLY 86 HA2 0.06 0.07 0.35 -0.51 4.01 3.98 2dwqA1 GLY 86 HA3 0.04 0.09 0.35 -0.51 4.01 3.98 2dwqA1 GLU 87 H 0.03 0.18 0.16 -0.55 8.60 8.43 2dwqA1 GLU 87 HA 0.01 0.07 0.51 -0.75 4.29 4.12 2dwqA1 GLU 87 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 2dwqA1 GLU 87 HB3 0.01 0.04 0.06 -0.04 1.99 2.07 2dwqA1 GLU 87 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 2dwqA1 GLU 87 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2dwqA1 GLY 88 H 0.01 0.16 0.24 -0.55 8.43 8.30 2dwqA1 GLY 88 HA2 0.02 -0.01 0.39 -0.51 4.01 3.91 2dwqA1 GLY 88 HA3 0.03 0.16 0.39 -0.51 4.01 4.08 2dwqA1 LEU 89 H 0.01 0.25 -0.02 -0.55 8.37 8.06 2dwqA1 LEU 89 HA 0.09 0.17 0.33 -0.75 4.35 4.19 2dwqA1 LEU 89 HB2 -0.03 -0.03 0.10 -0.04 1.64 1.64 2dwqA1 LEU 89 HB3 -0.06 0.01 -0.07 -0.04 1.64 1.48 2dwqA1 LEU 89 HG 0.04 -0.04 -0.24 -0.04 1.64 1.36 2dwqA1 LEU 89 HD13 0.01 0.04 0.01 -0.04 0.93 0.95 2dwqA1 LEU 89 HD23 0.08 0.02 -0.11 -0.04 0.89 0.85 2dwqA1 GLY 90 H -0.01 0.04 -0.11 -0.55 8.43 7.80 2dwqA1 GLY 90 HA2 -0.07 0.09 0.36 -0.51 4.01 3.87 2dwqA1 GLY 90 HA3 -0.02 0.07 0.26 -0.51 4.01 3.81 2dwqA1 ASN 91 H 0.05 0.04 -0.42 -0.55 8.53 7.65 2dwqA1 ASN 91 HA 0.07 0.10 0.50 -0.75 4.76 4.67 2dwqA1 ASN 91 HB2 0.04 0.06 0.11 -0.04 2.88 3.05 2dwqA1 ASN 91 HB3 0.04 0.07 -0.03 -0.04 2.79 2.83 2dwqA1 ASN 91 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 2dwqA1 ASN 91 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 2dwqA1 GLN 92 H 0.12 0.45 -0.09 -0.55 8.47 8.41 2dwqA1 GLN 92 HA 0.13 0.07 0.41 -0.75 4.36 4.21 2dwqA1 GLN 92 HB2 0.19 0.02 0.05 -0.04 2.15 2.36 2dwqA1 GLN 92 HB3 0.15 0.04 0.05 -0.04 2.02 2.22 2dwqA1 GLN 92 HG2 0.08 -0.05 0.03 -0.04 2.40 2.43 2dwqA1 GLN 92 HG3 0.10 0.45 0.23 -0.04 2.39 3.12 2dwqA1 GLN 92 HE21 0.06 0.00 -0.07 -0.04 6.97 6.92 2dwqA1 GLN 92 HE22 0.09 0.01 -0.01 -0.04 7.69 7.74 2dwqA1 PHE 93 H 0.36 0.46 -0.34 -0.55 8.34 8.26 2dwqA1 PHE 93 HA -0.00 0.00 0.39 -0.75 4.62 4.25 2dwqA1 PHE 93 HB2 -0.00 0.19 0.20 -0.04 3.15 3.50 2dwqA1 PHE 93 HB3 -0.00 -0.02 0.02 -0.04 3.06 3.01 2dwqA1 PHE 93 HD2 -0.04 0.09 -0.03 -0.04 7.28 7.27 2dwqA1 PHE 93 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.20 2dwqA1 PHE 93 HZ -0.07 -0.10 0.00 -0.04 7.32 7.11 2dwqA1 LEU 94 H 0.19 0.44 -0.01 -0.55 8.37 8.44 2dwqA1 LEU 94 HA 0.08 -0.03 0.25 -0.75 4.35 3.89 2dwqA1 LEU 94 HB2 0.07 0.10 0.09 -0.04 1.64 1.86 2dwqA1 LEU 94 HB3 0.05 0.02 -0.01 -0.04 1.64 1.65 2dwqA1 LEU 94 HG 0.09 0.12 0.08 -0.04 1.64 1.88 2dwqA1 LEU 94 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2dwqA1 LEU 94 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 2dwqA1 ALA 95 H 0.09 0.32 -0.73 -0.55 8.40 7.53 2dwqA1 ALA 95 HA -0.01 0.02 0.41 -0.75 4.34 4.00 2dwqA1 ALA 95 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 2dwqA1 HIS 96 H 0.18 0.60 0.05 -0.55 8.41 8.70 2dwqA1 HIS 96 HA -0.06 0.11 0.67 -0.75 4.63 4.60 2dwqA1 HIS 96 HB2 -0.19 0.01 0.19 -0.04 3.26 3.23 2dwqA1 HIS 96 HB3 -0.12 -0.06 -0.04 -0.04 3.20 2.93 2dwqA1 HIS 96 HD2 -0.08 -0.02 -0.07 -0.04 6.97 6.75 2dwqA1 HIS 96 HE1 -0.05 -0.03 -0.07 -0.04 7.75 7.55 2dwqA1 ILE 97 H 0.02 0.45 0.01 -0.55 8.25 8.17 2dwqA1 ILE 97 HA -0.00 -0.04 0.21 -0.75 4.18 3.60 2dwqA1 ILE 97 HB 0.04 0.05 -0.07 -0.04 1.89 1.87 2dwqA1 ILE 97 HG12 -0.07 -0.06 -0.03 -0.04 1.49 1.29 2dwqA1 ILE 97 HG13 0.03 -0.07 -0.19 -0.04 1.21 0.94 2dwqA1 ILE 97 HG23 0.03 0.00 -0.09 -0.04 0.93 0.82 2dwqA1 ILE 97 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.76 2dwqA1 ARG 98 H 0.01 0.10 -1.25 -0.55 8.46 6.76 2dwqA1 ARG 98 HA -0.00 0.04 0.50 -0.75 4.34 4.12 2dwqA1 ARG 98 HB2 -0.01 0.17 0.12 -0.04 1.90 2.13 2dwqA1 ARG 98 HB3 -0.03 -0.01 -0.03 -0.04 1.80 1.70 2dwqA1 ARG 98 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 2dwqA1 ARG 98 HG3 0.00 -0.10 -0.01 -0.04 1.67 1.52 2dwqA1 ARG 98 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 2dwqA1 ARG 98 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2dwqA1 GLU 99 H -0.03 0.37 -0.00 -0.55 8.60 8.39 2dwqA1 GLU 99 HA -0.04 0.05 0.43 -0.75 4.29 3.98 2dwqA1 GLU 99 HB2 -0.04 0.10 0.23 -0.04 2.09 2.34 2dwqA1 GLU 99 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.94 2dwqA1 GLU 99 HG2 -0.06 -0.02 0.08 -0.04 2.34 2.29 2dwqA1 GLU 99 HG3 -0.10 0.11 0.12 -0.04 2.34 2.42 2dwqA1 VAL 100 H -0.01 0.33 -0.56 -0.55 8.24 7.44 2dwqA1 VAL 100 HA -0.02 0.16 0.89 -0.75 4.13 4.41 2dwqA1 VAL 100 HB -0.02 0.11 -0.08 -0.04 2.12 2.10 2dwqA1 VAL 100 HG13 0.00 -0.02 -0.34 -0.04 0.97 0.57 2dwqA1 VAL 100 HG23 0.00 -0.02 -0.13 -0.04 0.95 0.76 2dwqA1 ALA 101 H -0.04 0.01 0.33 -0.55 8.40 8.16 2dwqA1 ALA 101 HA -0.03 0.14 0.45 -0.75 4.34 4.15 2dwqA1 ALA 101 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 2dwqA1 ALA 102 H -0.03 0.24 0.10 -0.55 8.40 8.16 2dwqA1 ALA 102 HA -0.00 0.26 0.74 -0.75 4.34 4.59 2dwqA1 ALA 102 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.29 2dwqA1 ILE 103 H 0.03 0.81 0.29 -0.55 8.25 8.83 2dwqA1 ILE 103 HA 0.06 0.15 1.11 -0.75 4.18 4.75 2dwqA1 ILE 103 HB 0.06 0.10 0.05 -0.04 1.89 2.06 2dwqA1 ILE 103 HG12 0.04 -0.10 -0.08 -0.04 1.49 1.30 2dwqA1 ILE 103 HG13 0.03 0.07 -0.35 -0.04 1.21 0.91 2dwqA1 ILE 103 HG23 0.09 -0.05 -0.22 -0.04 0.93 0.72 2dwqA1 ILE 103 HD13 0.04 0.03 -0.09 -0.04 0.88 0.82 2dwqA1 ALA 104 H 0.12 0.73 0.26 -0.55 8.40 8.97 2dwqA1 ALA 104 HA 0.16 0.35 0.89 -0.75 4.34 4.99 2dwqA1 ALA 104 HB3 0.22 -0.02 -0.01 -0.04 1.41 1.56 2dwqA1 HIS 105 H 0.29 0.36 0.12 -0.55 8.41 8.63 2dwqA1 HIS 105 HA 0.10 0.35 0.94 -0.75 4.63 5.26 2dwqA1 HIS 105 HB2 0.14 0.04 -0.02 -0.04 3.26 3.38 2dwqA1 HIS 105 HB3 0.20 -0.03 0.12 -0.04 3.20 3.45 2dwqA1 HIS 105 HD2 0.06 0.09 -0.09 -0.04 6.97 6.98 2dwqA1 HIS 105 HE1 -0.00 -0.15 -0.06 -0.04 7.75 7.49 2dwqA1 VAL 106 H 0.27 0.37 0.32 -0.55 8.24 8.66 2dwqA1 VAL 106 HA 0.09 0.22 0.72 -0.75 4.13 4.41 2dwqA1 VAL 106 HB 0.13 -0.10 0.14 -0.04 2.12 2.26 2dwqA1 VAL 106 HG13 0.07 -0.05 -0.37 -0.04 0.97 0.59 2dwqA1 VAL 106 HG23 0.10 0.01 -0.06 -0.04 0.95 0.96 2dwqA1 LEU 107 H -0.01 0.99 0.44 -0.55 8.37 9.24 2dwqA1 LEU 107 HA -0.09 0.12 1.09 -0.75 4.35 4.71 2dwqA1 LEU 107 HB2 -0.11 -0.03 0.02 -0.04 1.64 1.48 2dwqA1 LEU 107 HB3 -0.15 -0.02 0.02 -0.04 1.64 1.44 2dwqA1 LEU 107 HG -0.35 0.10 -0.16 -0.04 1.64 1.19 2dwqA1 LEU 107 HD13 -0.51 0.06 -0.05 -0.04 0.93 0.39 2dwqA1 LEU 107 HD23 -0.80 0.04 -0.39 -0.04 0.89 -0.30 2dwqA1 ARG 108 H -0.02 0.15 0.21 -0.55 8.46 8.25 2dwqA1 ARG 108 HA 0.10 0.10 0.79 -0.75 4.34 4.57 2dwqA1 ARG 108 HB2 -0.05 0.02 0.16 -0.04 1.90 1.99 2dwqA1 ARG 108 HB3 -0.02 -0.04 0.25 -0.04 1.80 1.94 2dwqA1 ARG 108 HG2 -0.06 0.02 0.07 -0.04 1.67 1.66 2dwqA1 ARG 108 HG3 -0.08 -0.08 -0.38 -0.04 1.67 1.09 2dwqA1 ARG 108 HD2 -0.13 0.23 0.10 -0.04 3.22 3.38 2dwqA1 ARG 108 HD3 -0.18 -0.03 -0.04 -0.04 3.22 2.93 2dwqA1 CYS 109 H 0.27 0.62 0.37 -0.55 8.50 9.21 2dwqA1 CYS 109 HA 0.05 0.17 0.95 -0.75 4.58 5.00 2dwqA1 CYS 109 HB2 0.09 0.18 -0.00 -0.04 2.97 3.19 2dwqA1 CYS 109 HB3 0.06 -0.11 0.22 -0.04 2.97 3.10 2dwqA1 PHE 110 H 0.09 0.14 -0.03 -0.55 8.34 7.99 2dwqA1 PHE 110 HA -0.00 0.18 0.80 -0.75 4.62 4.84 2dwqA1 PHE 110 HB2 0.00 0.09 0.10 -0.04 3.15 3.30 2dwqA1 PHE 110 HB3 -0.00 -0.13 -0.04 -0.04 3.06 2.85 2dwqA1 PHE 110 HD2 -0.00 0.06 0.01 -0.04 7.28 7.31 2dwqA1 PHE 110 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.26 2dwqA1 PHE 110 HZ -0.00 -0.08 -0.07 -0.04 7.32 7.13 2dwqA1 PRO 111 HA -0.15 0.02 0.39 -0.51 4.44 4.19 2dwqA1 PRO 111 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 2dwqA1 PRO 111 HB3 -0.04 0.06 0.10 -0.04 2.02 2.10 2dwqA1 PRO 111 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 2dwqA1 PRO 111 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 2dwqA1 PRO 111 HD2 0.05 0.11 0.18 -0.04 3.68 3.98 2dwqA1 PRO 111 HD3 0.03 0.11 0.11 -0.04 3.65 3.86 2dwqA1 ASP 112 H -0.13 0.17 0.26 -0.55 8.40 8.15 2dwqA1 ASP 112 HA -0.07 0.17 0.68 -0.75 4.63 4.65 2dwqA1 ASP 112 HB2 -0.14 -0.02 0.13 -0.04 2.71 2.64 2dwqA1 ASP 112 HB3 -0.38 0.05 -0.13 -0.04 2.70 2.20 2dwqA1 PRO 113 HA -0.01 0.10 0.21 -0.51 4.44 4.23 2dwqA1 PRO 113 HB2 -0.02 0.01 0.06 -0.04 2.28 2.29 2dwqA1 PRO 113 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 2dwqA1 PRO 113 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 2dwqA1 PRO 113 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2dwqA1 PRO 113 HD2 -0.03 0.07 0.19 -0.04 3.68 3.88 2dwqA1 PRO 113 HD3 0.01 0.15 0.12 -0.04 3.65 3.88 2dwqA1 ASP 123 HA -0.03 0.04 0.28 -0.75 4.63 4.17 2dwqA1 ASP 123 HB2 -0.02 0.09 0.09 -0.04 2.71 2.83 2dwqA1 ASP 123 HB3 -0.02 -0.03 0.15 -0.04 2.70 2.75 2dwqA1 PRO 124 HA -0.08 -0.01 0.50 -0.51 4.44 4.34 2dwqA1 PRO 124 HB2 -0.09 -0.03 -0.08 -0.04 2.28 2.04 2dwqA1 PRO 124 HB3 -0.05 0.16 0.13 -0.04 2.02 2.21 2dwqA1 PRO 124 HG2 -0.04 -0.11 0.12 -0.04 2.03 1.96 2dwqA1 PRO 124 HG3 -0.02 0.07 0.22 -0.04 2.03 2.26 2dwqA1 PRO 124 HD2 -0.03 0.05 0.24 -0.04 3.68 3.90 2dwqA1 PRO 124 HD3 -0.04 0.22 0.22 -0.04 3.65 4.02 2dwqA1 LEU 125 H -0.06 0.14 -0.19 -0.55 8.37 7.72 2dwqA1 LEU 125 HA -0.13 0.11 0.50 -0.75 4.35 4.08 2dwqA1 LEU 125 HB2 -0.04 -0.04 0.08 -0.04 1.64 1.60 2dwqA1 LEU 125 HB3 -0.04 0.06 -0.08 -0.04 1.64 1.54 2dwqA1 LEU 125 HG -0.05 0.03 0.02 -0.04 1.64 1.60 2dwqA1 LEU 125 HD13 -0.05 0.02 -0.19 -0.04 0.93 0.67 2dwqA1 LEU 125 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.82 2dwqA1 GLU 126 H -0.04 0.20 -0.29 -0.55 8.60 7.92 2dwqA1 GLU 126 HA -0.02 0.07 0.38 -0.75 4.29 3.97 2dwqA1 GLU 126 HB2 -0.02 0.11 0.18 -0.04 2.09 2.32 2dwqA1 GLU 126 HB3 -0.01 0.00 -0.03 -0.04 1.99 1.91 2dwqA1 GLU 126 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 2dwqA1 GLU 126 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.28 2dwqA1 ASP 127 H -0.03 0.39 -0.03 -0.55 8.40 8.18 2dwqA1 ASP 127 HA 0.05 0.00 0.49 -0.75 4.63 4.42 2dwqA1 ASP 127 HB2 -0.04 0.09 0.12 -0.04 2.71 2.84 2dwqA1 ASP 127 HB3 0.23 -0.08 0.04 -0.04 2.70 2.84 2dwqA1 ALA 128 H -0.13 0.38 -0.36 -0.55 8.40 7.74 2dwqA1 ALA 128 HA -0.11 -0.03 0.27 -0.75 4.34 3.72 2dwqA1 ALA 128 HB3 -0.34 0.11 0.13 -0.04 1.41 1.27 2dwqA1 GLU 129 H -0.01 0.27 -0.47 -0.55 8.60 7.85 2dwqA1 GLU 129 HA 0.03 0.08 0.48 -0.75 4.29 4.13 2dwqA1 GLU 129 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 2dwqA1 GLU 129 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 2dwqA1 GLU 129 HG2 0.02 -0.05 0.07 -0.04 2.34 2.34 2dwqA1 GLU 129 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2dwqA1 VAL 130 H 0.03 0.45 0.03 -0.55 8.24 8.20 2dwqA1 VAL 130 HA 0.01 0.02 0.40 -0.75 4.13 3.81 2dwqA1 VAL 130 HB 0.04 -0.03 0.26 -0.04 2.12 2.35 2dwqA1 VAL 130 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 2dwqA1 VAL 130 HG23 0.01 0.06 0.06 -0.04 0.95 1.03 2dwqA1 VAL 131 H 0.06 0.30 0.02 -0.55 8.24 8.06 2dwqA1 VAL 131 HA -0.00 -0.05 0.29 -0.75 4.13 3.61 2dwqA1 VAL 131 HB 0.04 0.13 -0.02 -0.04 2.12 2.23 2dwqA1 VAL 131 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.73 2dwqA1 VAL 131 HG23 -0.31 -0.02 -0.03 -0.04 0.95 0.55 2dwqA1 GLU 132 H 0.09 0.39 -0.46 -0.55 8.60 8.08 2dwqA1 GLU 132 HA 0.08 0.01 0.41 -0.75 4.29 4.04 2dwqA1 GLU 132 HB2 0.14 -0.02 0.09 -0.04 2.09 2.27 2dwqA1 GLU 132 HB3 0.09 0.10 0.22 -0.04 1.99 2.35 2dwqA1 GLU 132 HG2 0.07 0.06 0.00 -0.04 2.34 2.43 2dwqA1 GLU 132 HG3 0.05 -0.03 -0.30 -0.04 2.34 2.02 2dwqA1 THR 133 H 0.04 0.65 0.12 -0.55 8.28 8.53 2dwqA1 THR 133 HA 0.02 0.00 0.29 -0.75 4.39 3.95 2dwqA1 THR 133 HB 0.01 0.08 0.14 -0.04 4.32 4.52 2dwqA1 THR 133 HG23 0.00 -0.03 -0.07 -0.04 1.22 1.08 2dwqA1 GLU 134 H 0.02 0.48 -0.46 -0.55 8.60 8.09 2dwqA1 GLU 134 HA 0.01 -0.02 0.49 -0.75 4.29 4.02 2dwqA1 GLU 134 HB2 0.02 0.20 0.16 -0.04 2.09 2.43 2dwqA1 GLU 134 HB3 0.02 -0.07 -0.01 -0.04 1.99 1.89 2dwqA1 GLU 134 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 2dwqA1 GLU 134 HG3 -0.00 0.10 -0.05 -0.04 2.34 2.34 2dwqA1 LEU 135 H 0.04 0.55 0.13 -0.55 8.37 8.54 2dwqA1 LEU 135 HA 0.04 -0.04 0.42 -0.75 4.35 4.01 2dwqA1 LEU 135 HB2 0.05 0.15 0.15 -0.04 1.64 1.95 2dwqA1 LEU 135 HB3 0.04 -0.11 -0.04 -0.04 1.64 1.49 2dwqA1 LEU 135 HG 0.05 0.30 0.15 -0.04 1.64 2.09 2dwqA1 LEU 135 HD13 0.06 0.00 -0.11 -0.04 0.93 0.84 2dwqA1 LEU 135 HD23 0.05 -0.05 -0.03 -0.04 0.89 0.82 2dwqA1 LEU 136 H 0.03 0.64 -0.20 -0.55 8.37 8.30 2dwqA1 LEU 136 HA 0.02 -0.04 0.35 -0.75 4.35 3.93 2dwqA1 LEU 136 HB2 0.02 0.01 -0.04 -0.04 1.64 1.59 2dwqA1 LEU 136 HB3 -0.00 0.02 -0.08 -0.04 1.64 1.54 2dwqA1 LEU 136 HG 0.02 -0.06 -0.10 -0.04 1.64 1.46 2dwqA1 LEU 136 HD13 -0.01 0.04 -0.17 -0.04 0.93 0.75 2dwqA1 LEU 136 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2dwqA1 LEU 137 H 0.02 0.50 -0.29 -0.55 8.37 8.04 2dwqA1 LEU 137 HA 0.01 0.05 0.49 -0.75 4.35 4.15 2dwqA1 LEU 137 HB2 0.01 0.10 0.24 -0.04 1.64 1.95 2dwqA1 LEU 137 HB3 0.01 -0.11 0.04 -0.04 1.64 1.54 2dwqA1 LEU 137 HG 0.00 0.24 0.10 -0.04 1.64 1.95 2dwqA1 LEU 137 HD13 0.00 -0.04 0.00 -0.04 0.93 0.85 2dwqA1 LEU 137 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2dwqA1 ALA 138 H 0.03 0.65 0.06 -0.55 8.40 8.59 2dwqA1 ALA 138 HA 0.03 -0.04 0.36 -0.75 4.34 3.94 2dwqA1 ALA 138 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2dwqA1 ASP 139 H 0.03 0.63 -0.25 -0.55 8.40 8.27 2dwqA1 ASP 139 HA 0.05 0.02 0.42 -0.75 4.63 4.36 2dwqA1 ASP 139 HB2 0.03 0.20 0.12 -0.04 2.71 3.02 2dwqA1 ASP 139 HB3 0.05 0.01 -0.06 -0.04 2.70 2.66 2dwqA1 LEU 140 H 0.03 0.47 -0.21 -0.55 8.37 8.12 2dwqA1 LEU 140 HA 0.10 -0.03 0.35 -0.75 4.35 4.02 2dwqA1 LEU 140 HB2 0.02 0.18 0.25 -0.04 1.64 2.05 2dwqA1 LEU 140 HB3 0.06 -0.09 0.02 -0.04 1.64 1.59 2dwqA1 LEU 140 HG -0.04 0.15 0.10 -0.04 1.64 1.81 2dwqA1 LEU 140 HD13 -0.07 -0.00 -0.06 -0.04 0.93 0.76 2dwqA1 LEU 140 HD23 -0.28 -0.03 0.01 -0.04 0.89 0.54 2dwqA1 ALA 141 H 0.06 0.51 -0.13 -0.55 8.40 8.28 2dwqA1 ALA 141 HA 0.07 -0.04 0.45 -0.75 4.34 4.06 2dwqA1 ALA 141 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 2dwqA1 THR 142 H 0.05 0.50 -0.05 -0.55 8.28 8.23 2dwqA1 THR 142 HA 0.04 -0.08 0.28 -0.75 4.39 3.88 2dwqA1 THR 142 HB 0.06 0.20 0.23 -0.04 4.32 4.77 2dwqA1 THR 142 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 2dwqA1 LEU 143 H 0.14 0.42 -0.22 -0.55 8.37 8.16 2dwqA1 LEU 143 HA 0.12 0.06 0.79 -0.75 4.35 4.56 2dwqA1 LEU 143 HB2 0.42 0.06 0.12 -0.04 1.64 2.19 2dwqA1 LEU 143 HB3 0.15 -0.06 -0.02 -0.04 1.64 1.67 2dwqA1 LEU 143 HG 0.17 0.07 -0.09 -0.04 1.64 1.76 2dwqA1 LEU 143 HD13 0.16 0.01 -0.09 -0.04 0.93 0.96 2dwqA1 LEU 143 HD23 0.25 -0.00 -0.05 -0.04 0.89 1.04 2dwqA1 GLU 144 H 0.16 0.83 0.24 -0.55 8.60 9.28 2dwqA1 GLU 144 HA -0.28 -0.04 0.40 -0.75 4.29 3.62 2dwqA1 GLU 144 HB2 0.07 0.13 0.28 -0.04 2.09 2.53 2dwqA1 GLU 144 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.89 2dwqA1 GLU 144 HG2 0.08 -0.06 0.04 -0.04 2.34 2.36 2dwqA1 GLU 144 HG3 0.33 0.00 0.09 -0.04 2.34 2.72 2dwqA1 ARG 145 H 0.02 0.76 -0.19 -0.55 8.46 8.50 2dwqA1 ARG 145 HA -0.01 -0.02 0.44 -0.75 4.34 3.99 2dwqA1 ARG 145 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 2dwqA1 ARG 145 HB3 0.02 0.13 -0.03 -0.04 1.80 1.88 2dwqA1 ARG 145 HG2 0.00 -0.07 0.05 -0.04 1.67 1.61 2dwqA1 ARG 145 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.57 2dwqA1 ARG 145 HD2 0.01 0.01 -0.44 -0.04 3.22 2.76 2dwqA1 ARG 145 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 2dwqA1 ARG 146 H 0.03 0.39 -0.12 -0.55 8.46 8.21 2dwqA1 ARG 146 HA 0.03 -0.01 0.50 -0.75 4.34 4.11 2dwqA1 ARG 146 HB2 0.11 0.13 0.34 -0.04 1.90 2.44 2dwqA1 ARG 146 HB3 0.11 -0.08 -0.10 -0.04 1.80 1.69 2dwqA1 ARG 146 HG2 0.08 0.10 0.10 -0.04 1.67 1.91 2dwqA1 ARG 146 HG3 0.22 0.02 0.02 -0.04 1.67 1.89 2dwqA1 ARG 146 HD2 0.06 -0.10 0.17 -0.04 3.22 3.31 2dwqA1 ARG 146 HD3 0.06 0.04 0.03 -0.04 3.22 3.30 2dwqA1 LEU 147 H -0.06 0.97 0.02 -0.55 8.37 8.75 2dwqA1 LEU 147 HA -0.09 -0.06 0.39 -0.75 4.35 3.85 2dwqA1 LEU 147 HB2 -0.21 0.22 0.09 -0.04 1.64 1.70 2dwqA1 LEU 147 HB3 -0.17 -0.07 -0.06 -0.04 1.64 1.30 2dwqA1 LEU 147 HG -0.17 0.02 -0.03 -0.04 1.64 1.42 2dwqA1 LEU 147 HD13 -0.54 -0.00 -0.14 -0.04 0.93 0.21 2dwqA1 LEU 147 HD23 -0.17 -0.03 -0.13 -0.04 0.89 0.53 2dwqA1 GLU 148 H -0.06 0.45 -0.28 -0.55 8.60 8.17 2dwqA1 GLU 148 HA -0.05 -0.01 0.32 -0.75 4.29 3.79 2dwqA1 GLU 148 HB2 -0.04 0.13 0.18 -0.04 2.09 2.32 2dwqA1 GLU 148 HB3 -0.02 -0.00 0.11 -0.04 1.99 2.04 2dwqA1 GLU 148 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.28 2dwqA1 GLU 148 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 2dwqA1 ARG 149 H -0.02 0.38 -0.14 -0.55 8.46 8.13 2dwqA1 ARG 149 HA -0.01 0.01 0.50 -0.75 4.34 4.08 2dwqA1 ARG 149 HB2 -0.00 0.03 0.16 -0.04 1.90 2.05 2dwqA1 ARG 149 HB3 0.00 0.12 0.25 -0.04 1.80 2.14 2dwqA1 ARG 149 HG2 0.00 0.02 0.03 -0.04 1.67 1.69 2dwqA1 ARG 149 HG3 0.00 -0.04 -0.10 -0.04 1.67 1.50 2dwqA1 ARG 149 HD2 -0.00 -0.04 0.09 -0.04 3.22 3.22 2dwqA1 ARG 149 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 2dwqA1 LEU 150 H -0.01 0.90 0.16 -0.55 8.37 8.88 2dwqA1 LEU 150 HA -0.00 -0.09 0.34 -0.75 4.35 3.85 2dwqA1 LEU 150 HB2 0.03 0.09 0.10 -0.04 1.64 1.81 2dwqA1 LEU 150 HB3 -0.03 0.02 -0.05 -0.04 1.64 1.53 2dwqA1 LEU 150 HG 0.05 0.03 -0.07 -0.04 1.64 1.61 2dwqA1 LEU 150 HD13 -0.06 -0.02 -0.20 -0.04 0.93 0.60 2dwqA1 LEU 150 HD23 0.02 -0.03 0.05 -0.04 0.89 0.89 2dwqA1 ARG 151 H -0.04 0.95 -0.25 -0.55 8.46 8.57 2dwqA1 ARG 151 HA -0.05 -0.01 0.52 -0.75 4.34 4.05 2dwqA1 ARG 151 HB2 -0.07 -0.03 0.08 -0.04 1.90 1.83 2dwqA1 ARG 151 HB3 -0.05 0.13 0.05 -0.04 1.80 1.88 2dwqA1 ARG 151 HG2 -0.04 -0.02 -0.06 -0.04 1.67 1.50 2dwqA1 ARG 151 HG3 -0.04 -0.05 0.09 -0.04 1.67 1.62 2dwqA1 ARG 151 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.06 2dwqA1 ARG 151 HD3 -0.07 -0.04 -0.01 -0.04 3.22 3.05 2dwqA1 LYS 152 H -0.02 0.47 -0.23 -0.55 8.42 8.09 2dwqA1 LYS 152 HA -0.02 0.08 0.66 -0.75 4.32 4.29 2dwqA1 LYS 152 HB2 -0.01 -0.09 0.07 -0.04 1.87 1.80 2dwqA1 LYS 152 HB3 -0.02 0.15 0.16 -0.04 1.79 2.04 2dwqA1 LYS 152 HG2 -0.01 -0.07 0.08 -0.04 1.46 1.42 2dwqA1 LYS 152 HG3 -0.01 0.39 0.28 -0.04 1.46 2.07 2dwqA1 LYS 152 HD2 -0.01 -0.04 -0.88 -0.04 1.69 0.72 2dwqA1 LYS 152 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.47 2dwqA1 LYS 152 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2dwqA1 LYS 152 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2dwqA1 GLU 153 H -0.01 0.56 0.14 -0.55 8.60 8.75 2dwqA1 GLU 153 HA -0.00 -0.00 0.37 -0.75 4.29 3.90 2dwqA1 GLU 153 HB2 -0.00 0.06 0.08 -0.04 2.09 2.19 2dwqA1 GLU 153 HB3 0.00 -0.06 0.01 -0.04 1.99 1.91 2dwqA1 GLU 153 HG2 0.00 -0.03 0.02 -0.04 2.34 2.28 2dwqA1 GLU 153 HG3 -0.00 0.16 -0.05 -0.04 2.34 2.40 2dwqA1 ALA 154 H -0.01 0.33 -0.52 -0.55 8.40 7.65 2dwqA1 ALA 154 HA -0.01 0.02 0.24 -0.75 4.34 3.84 2dwqA1 ALA 154 HB3 -0.02 0.09 -0.02 -0.04 1.41 1.42 2dwqA1 ARG 155 H -0.01 0.53 -0.33 -0.55 8.46 8.10 2dwqA1 ARG 155 HA -0.01 0.15 0.79 -0.75 4.34 4.52 2dwqA1 ARG 155 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.94 2dwqA1 ARG 155 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 2dwqA1 ARG 155 HG2 -0.01 0.23 0.17 -0.04 1.67 2.01 2dwqA1 ARG 155 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2dwqA1 ARG 155 HD2 -0.01 0.01 0.04 -0.04 3.22 3.21 2dwqA1 ARG 155 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.18 2dwqA1 ALA 156 H -0.01 0.49 -0.14 -0.55 8.40 8.19 2dwqA1 ALA 156 HA -0.00 0.13 0.83 -0.75 4.34 4.53 2dwqA1 ALA 156 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 2dwqA1 ASP 157 H -0.00 0.44 0.12 -0.55 8.40 8.41 2dwqA1 ASP 157 HA -0.00 0.10 0.84 -0.75 4.63 4.82 2dwqA1 ASP 157 HB2 -0.00 0.04 0.00 -0.04 2.71 2.71 2dwqA1 ASP 157 HB3 0.00 0.09 0.07 -0.04 2.70 2.82 2dwqA1 ARG 158 H -0.00 0.16 0.13 -0.55 8.46 8.20 2dwqA1 ARG 158 HA -0.00 0.30 0.61 -0.75 4.34 4.49 2dwqA1 ARG 158 HB2 -0.00 0.09 0.07 -0.04 1.90 2.01 2dwqA1 ARG 158 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.82 2dwqA1 ARG 158 HG2 -0.00 -0.04 -0.06 -0.04 1.67 1.53 2dwqA1 ARG 158 HG3 -0.00 0.04 0.11 -0.04 1.67 1.77 2dwqA1 ARG 158 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 2dwqA1 ARG 158 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 2dwqA1 GLU 159 H 0.00 0.11 -0.02 -0.55 8.60 8.15 2dwqA1 GLU 159 HA 0.00 0.11 0.48 -0.75 4.29 4.13 2dwqA1 GLU 159 HB2 0.00 0.03 0.01 -0.04 2.09 2.10 2dwqA1 GLU 159 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 2dwqA1 GLU 159 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 2dwqA1 GLU 159 HG3 0.00 -0.11 0.08 -0.04 2.34 2.28 2dwqA1 ARG 160 H 0.00 0.25 -0.94 -0.55 8.46 7.22 2dwqA1 ARG 160 HA 0.01 0.15 0.75 -0.75 4.34 4.50 2dwqA1 ARG 160 HB2 0.00 0.22 -0.11 -0.04 1.90 1.97 2dwqA1 ARG 160 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 2dwqA1 ARG 160 HG2 0.01 -0.13 -0.27 -0.04 1.67 1.24 2dwqA1 ARG 160 HG3 0.01 0.01 -0.11 -0.04 1.67 1.53 2dwqA1 ARG 160 HD2 0.02 0.05 -0.04 -0.04 3.22 3.21 2dwqA1 ARG 160 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 2dwqA1 LEU 161 H 0.00 0.55 -0.07 -0.55 8.37 8.30 2dwqA1 LEU 161 HA -0.01 0.07 0.44 -0.75 4.35 4.10 2dwqA1 LEU 161 HB2 -0.00 0.14 0.31 -0.04 1.64 2.04 2dwqA1 LEU 161 HB3 -0.00 -0.02 0.13 -0.04 1.64 1.71 2dwqA1 LEU 161 HG -0.01 -0.09 -0.03 -0.04 1.64 1.47 2dwqA1 LEU 161 HD13 -0.01 0.02 0.09 -0.04 0.93 0.98 2dwqA1 LEU 161 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.88 2dwqA1 PRO 162 HA 0.00 0.07 0.53 -0.51 4.44 4.54 2dwqA1 PRO 162 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 2dwqA1 PRO 162 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 2dwqA1 PRO 162 HG2 0.01 0.07 0.02 -0.04 2.03 2.09 2dwqA1 PRO 162 HG3 0.01 0.04 0.01 -0.04 2.03 2.04 2dwqA1 PRO 162 HD2 0.01 0.22 -0.26 -0.04 3.68 3.61 2dwqA1 PRO 162 HD3 0.00 0.18 0.11 -0.04 3.65 3.90 2dwqA1 LEU 163 H 0.01 0.25 -0.31 -0.55 8.37 7.77 2dwqA1 LEU 163 HA 0.01 -0.01 0.34 -0.75 4.35 3.94 2dwqA1 LEU 163 HB2 0.03 0.16 0.02 -0.04 1.64 1.81 2dwqA1 LEU 163 HB3 0.05 0.01 -0.03 -0.04 1.64 1.63 2dwqA1 LEU 163 HG 0.15 -0.02 -0.03 -0.04 1.64 1.70 2dwqA1 LEU 163 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.89 2dwqA1 LEU 163 HD23 0.16 0.02 -0.04 -0.04 0.89 0.99 2dwqA1 LEU 164 H -0.04 0.28 -0.44 -0.55 8.37 7.63 2dwqA1 LEU 164 HA -0.13 0.06 0.32 -0.75 4.35 3.85 2dwqA1 LEU 164 HB2 -0.04 0.10 0.14 -0.04 1.64 1.80 2dwqA1 LEU 164 HB3 -0.04 -0.00 0.13 -0.04 1.64 1.68 2dwqA1 LEU 164 HG -0.08 -0.08 -0.07 -0.04 1.64 1.38 2dwqA1 LEU 164 HD13 -0.07 0.03 -0.11 -0.04 0.93 0.74 2dwqA1 LEU 164 HD23 -0.04 0.01 0.02 -0.04 0.89 0.84 2dwqA1 GLU 165 H -0.04 0.35 -0.07 -0.55 8.60 8.29 2dwqA1 GLU 165 HA -0.03 0.01 0.30 -0.75 4.29 3.82 2dwqA1 GLU 165 HB2 0.00 -0.04 0.10 -0.04 2.09 2.10 2dwqA1 GLU 165 HB3 0.01 -0.03 0.02 -0.04 1.99 1.96 2dwqA1 GLU 165 HG2 -0.01 0.19 0.24 -0.04 2.34 2.72 2dwqA1 GLU 165 HG3 0.00 -0.06 0.13 -0.04 2.34 2.37 2dwqA1 ALA 166 H -0.04 0.37 -0.20 -0.55 8.40 7.99 2dwqA1 ALA 166 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 2dwqA1 ALA 166 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.36 2dwqA1 ALA 167 H -0.40 0.76 -0.03 -0.55 8.40 8.18 2dwqA1 ALA 167 HA -0.85 -0.04 0.36 -0.75 4.34 3.06 2dwqA1 ALA 167 HB3 -0.58 0.00 0.11 -0.04 1.41 0.90 2dwqA1 GLU 168 H -0.16 0.86 -0.14 -0.55 8.60 8.62 2dwqA1 GLU 168 HA -0.04 -0.04 0.32 -0.75 4.29 3.78 2dwqA1 GLU 168 HB2 -0.04 0.09 0.17 -0.04 2.09 2.28 2dwqA1 GLU 168 HB3 -0.01 -0.07 -0.02 -0.04 1.99 1.86 2dwqA1 GLU 168 HG2 -0.09 0.14 -0.11 -0.04 2.34 2.24 2dwqA1 GLU 168 HG3 -0.04 -0.07 -0.11 -0.04 2.34 2.08 2dwqA1 GLY 169 H -0.04 0.82 0.14 -0.55 8.43 8.81 2dwqA1 GLY 169 HA2 0.09 -0.07 0.37 -0.51 4.01 3.89 2dwqA1 GLY 169 HA3 0.12 0.02 0.35 -0.51 4.01 3.98 2dwqA1 LEU 170 H -0.48 0.80 -0.04 -0.55 8.37 8.10 2dwqA1 LEU 170 HA -0.89 -0.02 0.35 -0.75 4.35 3.04 2dwqA1 LEU 170 HB2 -0.32 0.14 0.13 -0.04 1.64 1.54 2dwqA1 LEU 170 HB3 -0.16 -0.06 -0.05 -0.04 1.64 1.33 2dwqA1 LEU 170 HG -0.91 -0.01 0.01 -0.04 1.64 0.69 2dwqA1 LEU 170 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.86 2dwqA1 LEU 170 HD23 -0.60 -0.01 0.00 -0.04 0.89 0.25 2dwqA1 TYR 171 H -0.01 0.81 -0.04 -0.55 8.29 8.49 2dwqA1 TYR 171 HA -0.03 -0.08 0.35 -0.75 4.56 4.05 2dwqA1 TYR 171 HB2 -0.09 0.06 0.11 -0.04 3.06 3.10 2dwqA1 TYR 171 HB3 -0.06 0.10 0.15 -0.04 2.98 3.13 2dwqA1 TYR 171 HD2 -0.02 -0.00 -0.07 -0.04 7.15 7.02 2dwqA1 TYR 171 HE2 -0.00 0.01 0.03 -0.04 6.85 6.84 2dwqA1 VAL 172 H 0.06 0.59 -0.07 -0.55 8.24 8.27 2dwqA1 VAL 172 HA -0.05 -0.01 0.42 -0.75 4.13 3.74 2dwqA1 VAL 172 HB 0.09 0.11 0.09 -0.04 2.12 2.37 2dwqA1 VAL 172 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 2dwqA1 VAL 172 HG23 0.08 0.01 0.00 -0.04 0.95 1.00 2dwqA1 HIS 173 H 0.13 0.60 -0.06 -0.55 8.41 8.53 2dwqA1 HIS 173 HA 0.06 -0.04 0.39 -0.75 4.63 4.30 2dwqA1 HIS 173 HB2 0.19 -0.00 0.07 -0.04 3.26 3.48 2dwqA1 HIS 173 HB3 -0.04 0.28 0.21 -0.04 3.20 3.61 2dwqA1 HIS 173 HD2 0.09 -0.06 -0.58 -0.04 6.97 6.38 2dwqA1 HIS 173 HE1 0.09 0.06 -0.17 -0.04 7.75 7.69 2dwqA1 LEU 174 H 0.00 0.49 -0.09 -0.55 8.37 8.23 2dwqA1 LEU 174 HA -0.07 0.41 0.24 -0.75 4.35 4.18 2dwqA1 LEU 174 HB2 -0.15 0.03 0.06 -0.04 1.64 1.54 2dwqA1 LEU 174 HB3 -0.06 -0.06 0.04 -0.04 1.64 1.52 2dwqA1 LEU 174 HG 0.09 0.11 -0.04 -0.04 1.64 1.76 2dwqA1 LEU 174 HD13 -0.00 0.09 -0.13 -0.04 0.93 0.85 2dwqA1 LEU 174 HD23 0.04 -0.05 -0.05 -0.04 0.89 0.79 2dwqA1 GLN 175 H -0.19 0.35 -0.45 -0.55 8.47 7.64 2dwqA1 GLN 175 HA -0.15 -0.05 0.30 -0.75 4.36 3.71 2dwqA1 GLN 175 HB2 -0.13 0.14 0.23 -0.04 2.15 2.35 2dwqA1 GLN 175 HB3 -0.10 -0.11 0.09 -0.04 2.02 1.86 2dwqA1 GLN 175 HG2 -0.35 -0.09 0.05 -0.04 2.40 1.98 2dwqA1 GLN 175 HG3 -0.67 0.39 0.13 -0.04 2.39 2.20 2dwqA1 GLN 175 HE21 0.04 -0.06 -0.00 -0.04 6.97 6.91 2dwqA1 GLN 175 HE22 -0.05 -0.00 0.03 -0.04 7.69 7.62 2dwqA1 GLU 176 H -0.09 0.57 -0.36 -0.55 8.60 8.17 2dwqA1 GLU 176 HA -0.05 0.05 0.58 -0.75 4.29 4.12 2dwqA1 GLU 176 HB2 -0.09 0.07 0.17 -0.04 2.09 2.20 2dwqA1 GLU 176 HB3 -0.04 -0.10 0.20 -0.04 1.99 2.00 2dwqA1 GLU 176 HG2 -0.02 -0.10 -0.03 -0.04 2.34 2.14 2dwqA1 GLU 176 HG3 -0.03 0.55 0.12 -0.04 2.34 2.93 2dwqA1 GLY 177 H -0.08 0.77 -0.51 -0.55 8.43 8.06 2dwqA1 GLY 177 HA2 -0.04 -0.05 0.30 -0.51 4.01 3.70 2dwqA1 GLY 177 HA3 -0.04 0.03 0.63 -0.51 4.01 4.12 2dwqA1 LYS 178 H -0.16 0.16 -0.58 -0.55 8.42 7.29 2dwqA1 LYS 178 HA -0.12 0.12 0.43 -0.75 4.32 4.00 2dwqA1 LYS 178 HB2 -0.67 0.14 -0.01 -0.04 1.87 1.28 2dwqA1 LYS 178 HB3 -0.94 0.04 -0.12 -0.04 1.79 0.74 2dwqA1 LYS 178 HG2 -0.13 0.03 -0.04 -0.04 1.46 1.28 2dwqA1 LYS 178 HG3 -0.15 0.07 -0.10 -0.04 1.46 1.24 2dwqA1 LYS 178 HD2 -0.13 -0.05 0.01 -0.04 1.69 1.48 2dwqA1 LYS 178 HD3 -0.11 0.04 -0.02 -0.04 1.68 1.54 2dwqA1 LYS 178 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 2dwqA1 LYS 178 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.89 2dwqA1 PRO 179 HA 0.08 -0.01 0.55 -0.51 4.44 4.55 2dwqA1 PRO 179 HB2 0.08 0.11 0.03 -0.04 2.28 2.47 2dwqA1 PRO 179 HB3 0.06 -0.02 0.11 -0.04 2.02 2.14 2dwqA1 PRO 179 HG2 0.10 -0.03 0.06 -0.04 2.03 2.12 2dwqA1 PRO 179 HG3 0.06 0.08 0.12 -0.04 2.03 2.24 2dwqA1 PRO 179 HD2 -0.01 0.11 0.23 -0.04 3.68 3.98 2dwqA1 PRO 179 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 2dwqA1 ALA 180 H 0.11 0.04 0.00 -0.55 8.40 8.01 2dwqA1 ALA 180 HA 0.16 0.04 0.27 -0.75 4.34 4.06 2dwqA1 ALA 180 HB3 0.07 -0.01 -0.19 -0.04 1.41 1.24 2dwqA1 ARG 181 H 0.08 0.60 -0.05 -0.55 8.46 8.54 2dwqA1 ARG 181 HA 0.06 0.04 0.42 -0.75 4.34 4.10 2dwqA1 ARG 181 HB2 0.03 -0.04 0.09 -0.04 1.90 1.94 2dwqA1 ARG 181 HB3 0.04 0.20 0.11 -0.04 1.80 2.11 2dwqA1 ARG 181 HG2 0.06 -0.11 0.06 -0.04 1.67 1.64 2dwqA1 ARG 181 HG3 0.06 -0.01 -0.14 -0.04 1.67 1.53 2dwqA1 ARG 181 HD2 0.00 0.30 0.08 -0.04 3.22 3.56 2dwqA1 ARG 181 HD3 -0.01 -0.01 0.07 -0.04 3.22 3.23 2dwqA1 THR 182 H 0.18 0.32 -0.64 -0.55 8.28 7.60 2dwqA1 THR 182 HA 0.07 0.22 0.94 -0.75 4.39 4.87 2dwqA1 THR 182 HB 0.11 -0.09 0.10 -0.04 4.32 4.40 2dwqA1 THR 182 HG23 0.07 0.01 -0.27 -0.04 1.22 0.99 2dwqA1 PHE 183 H 0.13 0.83 -0.14 -0.55 8.34 8.61 2dwqA1 PHE 183 HA -0.43 0.04 0.56 -0.75 4.62 4.03 2dwqA1 PHE 183 HB2 -0.33 0.01 0.11 -0.04 3.15 2.89 2dwqA1 PHE 183 HB3 -0.12 -0.05 0.01 -0.04 3.06 2.86 2dwqA1 PHE 183 HD2 -0.66 -0.01 -0.10 -0.04 7.28 6.47 2dwqA1 PHE 183 HE2 -0.06 -0.07 -0.09 -0.04 7.38 7.13 2dwqA1 PHE 183 HZ -0.04 -0.10 -0.04 -0.04 7.32 7.09 2dwqA1 PRO 184 HA -0.17 0.10 0.40 -0.51 4.44 4.25 2dwqA1 PRO 184 HB2 -0.26 0.01 0.00 -0.04 2.28 1.98 2dwqA1 PRO 184 HB3 -0.25 0.01 0.12 -0.04 2.02 1.86 2dwqA1 PRO 184 HG2 -1.17 -0.06 0.09 -0.04 2.03 0.84 2dwqA1 PRO 184 HG3 -0.57 -0.01 0.08 -0.04 2.03 1.49 2dwqA1 PRO 184 HD2 -1.90 0.03 0.23 -0.04 3.68 1.99 2dwqA1 PRO 184 HD3 -0.48 0.21 0.23 -0.04 3.65 3.56 2dwqA1 PRO 185 HA 0.03 0.06 0.46 -0.51 4.44 4.48 2dwqA1 PRO 185 HB2 -0.01 -0.06 0.00 -0.04 2.28 2.17 2dwqA1 PRO 185 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2dwqA1 PRO 185 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 2dwqA1 PRO 185 HG3 -0.00 0.19 0.09 -0.04 2.03 2.27 2dwqA1 PRO 185 HD2 -0.05 -0.00 0.18 -0.04 3.68 3.77 2dwqA1 PRO 185 HD3 -0.06 0.19 0.19 -0.04 3.65 3.94 2dwqA1 SER 186 H 0.05 0.32 0.22 -0.55 8.46 8.50 2dwqA1 SER 186 HA 0.01 0.12 0.44 -0.75 4.49 4.31 2dwqA1 SER 186 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 2dwqA1 SER 186 HB3 0.02 0.28 -0.22 -0.04 3.93 3.97 2dwqA1 GLU 187 H 0.02 0.20 0.12 -0.55 8.60 8.39 2dwqA1 GLU 187 HA 0.02 0.12 0.37 -0.75 4.29 4.05 2dwqA1 GLU 187 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 2dwqA1 GLU 187 HB3 0.02 -0.09 0.14 -0.04 1.99 2.02 2dwqA1 GLU 187 HG2 0.02 -0.01 -0.28 -0.04 2.34 2.02 2dwqA1 GLU 187 HG3 0.02 0.04 -0.04 -0.04 2.34 2.32 2dwqA1 ALA 188 H 0.04 0.03 -0.20 -0.55 8.40 7.72 2dwqA1 ALA 188 HA 0.05 0.06 0.25 -0.75 4.34 3.95 2dwqA1 ALA 188 HB3 0.05 0.00 0.01 -0.04 1.41 1.43 2dwqA1 VAL 189 H 0.10 0.08 -0.09 -0.55 8.24 7.77 2dwqA1 VAL 189 HA 0.16 -0.00 0.32 -0.75 4.13 3.85 2dwqA1 VAL 189 HB 0.12 -0.08 0.16 -0.04 2.12 2.28 2dwqA1 VAL 189 HG13 0.18 0.05 -0.18 -0.04 0.97 0.98 2dwqA1 VAL 189 HG23 0.29 0.05 0.02 -0.04 0.95 1.27 2dwqA1 ALA 190 H 0.07 0.35 -0.13 -0.55 8.40 8.14 2dwqA1 ALA 190 HA 0.04 -0.01 0.23 -0.75 4.34 3.84 2dwqA1 ALA 190 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 2dwqA1 ARG 191 H 0.05 0.58 -0.12 -0.55 8.46 8.41 2dwqA1 ARG 191 HA -0.00 0.03 0.58 -0.75 4.34 4.20 2dwqA1 ARG 191 HB2 0.05 -0.00 0.12 -0.04 1.90 2.03 2dwqA1 ARG 191 HB3 0.02 -0.06 0.09 -0.04 1.80 1.81 2dwqA1 ARG 191 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 2dwqA1 ARG 191 HG3 0.03 0.38 0.12 -0.04 1.67 2.17 2dwqA1 ARG 191 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2dwqA1 ARG 191 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 2dwqA1 PHE 192 H 0.16 0.59 0.17 -0.55 8.34 8.70 2dwqA1 PHE 192 HA -0.01 -0.03 0.38 -0.75 4.62 4.21 2dwqA1 PHE 192 HB2 -0.01 -0.13 0.08 -0.04 3.15 3.05 2dwqA1 PHE 192 HB3 -0.01 0.10 0.14 -0.04 3.06 3.24 2dwqA1 PHE 192 HD2 -0.03 -0.03 -0.08 -0.04 7.28 7.09 2dwqA1 PHE 192 HE2 -0.03 -0.01 -0.07 -0.04 7.38 7.24 2dwqA1 PHE 192 HZ -0.01 0.00 -0.05 -0.04 7.32 7.22 2dwqA1 LEU 193 H -0.01 0.36 -0.26 -0.55 8.37 7.91 2dwqA1 LEU 193 HA -0.37 0.16 0.32 -0.75 4.35 3.69 2dwqA1 LEU 193 HB2 -0.03 0.07 -0.05 -0.04 1.64 1.60 2dwqA1 LEU 193 HB3 -0.06 0.00 -0.08 -0.04 1.64 1.46 2dwqA1 LEU 193 HG 0.09 -0.07 -0.11 -0.04 1.64 1.51 2dwqA1 LEU 193 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 2dwqA1 LEU 193 HD23 -0.02 0.01 0.01 -0.04 0.89 0.84 2dwqA1 LYS 194 H -0.10 0.31 -0.41 -0.55 8.42 7.67 2dwqA1 LYS 194 HA -0.09 0.06 0.39 -0.75 4.32 3.93 2dwqA1 LYS 194 HB2 -0.05 0.05 0.12 -0.04 1.87 1.96 2dwqA1 LYS 194 HB3 -0.05 0.05 0.15 -0.04 1.79 1.90 2dwqA1 LYS 194 HG2 -0.05 -0.02 -0.07 -0.04 1.46 1.28 2dwqA1 LYS 194 HG3 -0.05 0.01 0.06 -0.04 1.46 1.44 2dwqA1 LYS 194 HD2 -0.03 0.01 0.00 -0.04 1.69 1.63 2dwqA1 LYS 194 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.57 2dwqA1 LYS 194 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2dwqA1 LYS 194 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 2dwqA1 GLU 195 H -0.19 0.35 -0.32 -0.55 8.60 7.90 2dwqA1 GLU 195 HA -0.09 -0.00 0.39 -0.75 4.29 3.84 2dwqA1 GLU 195 HB2 -0.06 -0.01 0.10 -0.04 2.09 2.08 2dwqA1 GLU 195 HB3 -0.19 0.14 0.17 -0.04 1.99 2.07 2dwqA1 GLU 195 HG2 -0.05 0.01 -0.11 -0.04 2.34 2.15 2dwqA1 GLU 195 HG3 -0.03 -0.06 0.04 -0.04 2.34 2.26 2dwqA1 THR 196 H -0.45 0.43 -0.32 -0.55 8.28 7.39 2dwqA1 THR 196 HA -0.16 0.11 0.70 -0.75 4.39 4.28 2dwqA1 THR 196 HB -0.90 -0.03 0.13 -0.04 4.32 3.48 2dwqA1 THR 196 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.07 2dwqA1 PRO 197 HA -0.10 0.09 0.48 -0.51 4.44 4.40 2dwqA1 PRO 197 HB2 -0.05 -0.06 0.09 -0.04 2.28 2.23 2dwqA1 PRO 197 HB3 -0.06 0.05 0.04 -0.04 2.02 2.01 2dwqA1 PRO 197 HG2 -0.06 -0.02 0.04 -0.04 2.03 1.95 2dwqA1 PRO 197 HG3 -0.08 0.17 0.01 -0.04 2.03 2.09 2dwqA1 PRO 197 HD2 -0.07 -0.01 0.11 -0.04 3.68 3.66 2dwqA1 PRO 197 HD3 -0.11 0.28 -0.21 -0.04 3.65 3.57 2dwqA1 LEU 198 H -0.05 0.18 0.21 -0.55 8.37 8.17 2dwqA1 LEU 198 HA 0.00 0.20 1.04 -0.75 4.35 4.84 2dwqA1 LEU 198 HB2 0.02 -0.02 0.18 -0.04 1.64 1.78 2dwqA1 LEU 198 HB3 0.04 -0.14 0.00 -0.04 1.64 1.50 2dwqA1 LEU 198 HG -0.02 0.29 0.00 -0.04 1.64 1.88 2dwqA1 LEU 198 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.94 2dwqA1 LEU 198 HD23 0.05 0.01 -0.17 -0.04 0.89 0.75 2dwqA1 LEU 199 H 0.01 0.25 0.13 -0.55 8.37 8.22 2dwqA1 LEU 199 HA 0.01 0.19 0.30 -0.75 4.35 4.10 2dwqA1 LEU 199 HB2 0.03 -0.08 0.08 -0.04 1.64 1.62 2dwqA1 LEU 199 HB3 0.03 0.02 -0.01 -0.04 1.64 1.63 2dwqA1 LEU 199 HG 0.02 0.04 0.07 -0.04 1.64 1.74 2dwqA1 LEU 199 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 2dwqA1 LEU 199 HD23 0.02 0.04 -0.12 -0.04 0.89 0.79 2dwqA1 THR 200 H 0.04 0.04 -0.29 -0.55 8.28 7.52 2dwqA1 THR 200 HA 0.05 0.21 0.58 -0.75 4.39 4.48 2dwqA1 THR 200 HB 0.06 0.03 0.18 -0.04 4.32 4.55 2dwqA1 THR 200 HG23 0.05 0.02 -0.13 -0.04 1.22 1.12 2dwqA1 ALA 201 H 0.03 0.92 -0.22 -0.55 8.40 8.58 2dwqA1 ALA 201 HA 0.04 -0.06 0.46 -0.75 4.34 4.04 2dwqA1 ALA 201 HB3 0.01 -0.01 0.08 -0.04 1.41 1.46 2dwqA1 LYS 202 H 0.01 0.14 -0.08 -0.55 8.42 7.94 2dwqA1 LYS 202 HA -0.00 0.11 0.50 -0.75 4.32 4.17 2dwqA1 LYS 202 HB2 0.02 0.06 0.09 -0.04 1.87 1.99 2dwqA1 LYS 202 HB3 0.00 0.04 0.05 -0.04 1.79 1.85 2dwqA1 LYS 202 HG2 -0.01 0.09 0.05 -0.04 1.46 1.55 2dwqA1 LYS 202 HG3 -0.00 -0.16 0.00 -0.04 1.46 1.26 2dwqA1 LYS 202 HD2 0.01 -0.12 0.01 -0.04 1.69 1.55 2dwqA1 LYS 202 HD3 0.00 0.04 -0.13 -0.04 1.68 1.54 2dwqA1 LYS 202 HE2 -0.00 -0.25 -0.02 -0.04 2.99 2.68 2dwqA1 LYS 202 HE3 -0.00 0.38 0.20 -0.04 2.99 3.53 2dwqA1 PRO 203 HA -0.01 0.22 0.78 -0.51 4.44 4.92 2dwqA1 PRO 203 HB2 -0.01 -0.14 0.04 -0.04 2.28 2.13 2dwqA1 PRO 203 HB3 -0.01 0.05 0.16 -0.04 2.02 2.18 2dwqA1 PRO 203 HG2 -0.02 0.20 0.12 -0.04 2.03 2.28 2dwqA1 PRO 203 HG3 -0.01 0.08 0.13 -0.04 2.03 2.19 2dwqA1 PRO 203 HD2 -0.01 0.07 0.35 -0.04 3.68 4.05 2dwqA1 PRO 203 HD3 -0.01 0.13 0.33 -0.04 3.65 4.05 2dwqA1 VAL 204 H -0.04 0.32 0.28 -0.55 8.24 8.25 2dwqA1 VAL 204 HA 0.02 0.33 1.19 -0.75 4.13 4.92 2dwqA1 VAL 204 HB -0.15 0.05 0.12 -0.04 2.12 2.10 2dwqA1 VAL 204 HG13 -0.03 -0.05 -0.22 -0.04 0.97 0.63 2dwqA1 VAL 204 HG23 0.04 0.04 -0.12 -0.04 0.95 0.87 2dwqA1 ILE 205 H 0.06 0.73 0.33 -0.55 8.25 8.82 2dwqA1 ILE 205 HA -0.02 0.25 0.93 -0.75 4.18 4.59 2dwqA1 ILE 205 HB 0.10 -0.07 0.13 -0.04 1.89 2.01 2dwqA1 ILE 205 HG12 0.03 0.04 -0.18 -0.04 1.49 1.33 2dwqA1 ILE 205 HG13 0.03 0.04 -0.29 -0.04 1.21 0.95 2dwqA1 ILE 205 HG23 0.09 -0.03 -0.33 -0.04 0.93 0.61 2dwqA1 ILE 205 HD13 0.08 0.02 -0.34 -0.04 0.88 0.61 2dwqA1 TYR 206 H -0.05 0.52 0.13 -0.55 8.29 8.34 2dwqA1 TYR 206 HA 0.03 0.07 0.60 -0.75 4.56 4.50 2dwqA1 TYR 206 HB2 0.01 0.05 0.17 -0.04 3.06 3.25 2dwqA1 TYR 206 HB3 -0.02 -0.08 -0.06 -0.04 2.98 2.78 2dwqA1 TYR 206 HD2 0.02 -0.04 -0.07 -0.04 7.15 7.03 2dwqA1 TYR 206 HE2 0.05 -0.02 -0.10 -0.04 6.85 6.74 2dwqA1 VAL 207 H 0.15 0.63 0.30 -0.55 8.24 8.77 2dwqA1 VAL 207 HA 0.07 0.28 0.65 -0.75 4.13 4.38 2dwqA1 VAL 207 HB 0.10 0.02 -0.02 -0.04 2.12 2.18 2dwqA1 VAL 207 HG13 0.04 -0.04 -0.27 -0.04 0.97 0.66 2dwqA1 VAL 207 HG23 0.09 0.04 -0.14 -0.04 0.95 0.90 2dwqA1 ALA 208 H 0.04 0.53 0.23 -0.55 8.40 8.66 2dwqA1 ALA 208 HA 0.02 0.21 0.86 -0.75 4.34 4.67 2dwqA1 ALA 208 HB3 0.02 -0.01 0.01 -0.04 1.41 1.40 2dwqA1 ASN 209 H 0.05 0.83 0.37 -0.55 8.53 9.24 2dwqA1 ASN 209 HA 0.02 0.14 0.64 -0.75 4.76 4.81 2dwqA1 ASN 209 HB2 0.09 0.05 0.03 -0.04 2.88 3.01 2dwqA1 ASN 209 HB3 0.22 -0.09 0.21 -0.04 2.79 3.08 2dwqA1 ASN 209 HD21 0.16 -0.23 0.08 -0.04 7.03 7.00 2dwqA1 ASN 209 HD22 0.19 0.60 0.16 -0.04 7.74 8.65 2dwqA1 VAL 210 H -0.11 0.66 0.48 -0.55 8.24 8.72 2dwqA1 VAL 210 HA -0.07 0.17 1.05 -0.75 4.13 4.53 2dwqA1 VAL 210 HB -0.10 0.03 0.01 -0.04 2.12 2.02 2dwqA1 VAL 210 HG13 0.01 0.03 -0.27 -0.04 0.97 0.69 2dwqA1 VAL 210 HG23 -0.09 0.02 -0.20 -0.04 0.95 0.64 2dwqA1 ALA 211 H -0.29 0.23 0.13 -0.55 8.40 7.92 2dwqA1 ALA 211 HA -0.66 0.05 0.50 -0.75 4.34 3.48 2dwqA1 ALA 211 HB3 -0.11 0.06 0.13 -0.04 1.41 1.46 2dwqA1 GLU 212 H -0.20 0.15 0.24 -0.55 8.60 8.24 2dwqA1 GLU 212 HA -0.16 0.07 0.35 -0.75 4.29 3.79 2dwqA1 GLU 212 HB2 -0.41 0.10 0.19 -0.04 2.09 1.94 2dwqA1 GLU 212 HB3 -0.22 -0.13 0.20 -0.04 1.99 1.81 2dwqA1 GLU 212 HG2 0.03 -0.05 0.07 -0.04 2.34 2.35 2dwqA1 GLU 212 HG3 0.30 0.12 -0.04 -0.04 2.34 2.68 2dwqA1 GLU 213 H -0.02 0.01 -0.64 -0.55 8.60 7.40 2dwqA1 GLU 213 HA 0.11 0.17 0.57 -0.75 4.29 4.39 2dwqA1 GLU 213 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 2dwqA1 GLU 213 HB3 0.03 -0.01 0.05 -0.04 1.99 2.03 2dwqA1 GLU 213 HG2 -0.02 -0.09 -0.14 -0.04 2.34 2.05 2dwqA1 GLU 213 HG3 0.01 0.07 -0.08 -0.04 2.34 2.30 2dwqA1 ASP 214 H -0.04 0.34 -0.30 -0.55 8.40 7.85 2dwqA1 ASP 214 HA 0.00 0.24 0.90 -0.75 4.63 5.02 2dwqA1 ASP 214 HB2 -0.06 0.19 0.12 -0.04 2.71 2.91 2dwqA1 ASP 214 HB3 -0.02 -0.10 0.05 -0.04 2.70 2.58 2dwqA1 LEU 215 H -0.04 -0.02 -0.17 -0.55 8.37 7.59 2dwqA1 LEU 215 HA -0.05 -0.00 0.11 -0.75 4.35 3.66 2dwqA1 LEU 215 HB2 -0.04 0.20 0.07 -0.04 1.64 1.83 2dwqA1 LEU 215 HB3 -0.07 0.08 0.07 -0.04 1.64 1.68 2dwqA1 LEU 215 HG -0.18 -0.14 0.05 -0.04 1.64 1.33 2dwqA1 LEU 215 HD13 -0.43 -0.01 0.06 -0.04 0.93 0.51 2dwqA1 LEU 215 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.59 2dwqA1 PRO 216 HA -0.03 0.01 0.38 -0.51 4.44 4.28 2dwqA1 PRO 216 HB2 -0.00 0.00 0.03 -0.04 2.28 2.27 2dwqA1 PRO 216 HB3 0.00 0.15 0.12 -0.04 2.02 2.25 2dwqA1 PRO 216 HG2 0.00 -0.07 0.10 -0.04 2.03 2.02 2dwqA1 PRO 216 HG3 0.01 0.09 0.11 -0.04 2.03 2.19 2dwqA1 PRO 216 HD2 0.01 0.06 0.26 -0.04 3.68 3.97 2dwqA1 PRO 216 HD3 0.02 0.21 0.28 -0.04 3.65 4.12 2dwqA1 ASP 217 H -0.00 0.23 0.01 -0.55 8.40 8.09 2dwqA1 ASP 217 HA -0.01 0.17 0.86 -0.75 4.63 4.90 2dwqA1 ASP 217 HB2 0.01 -0.00 -0.04 -0.04 2.71 2.63 2dwqA1 ASP 217 HB3 0.01 0.03 0.08 -0.04 2.70 2.77 2dwqA1 GLY 218 H -0.01 0.35 -0.16 -0.55 8.43 8.06 2dwqA1 GLY 218 HA2 -0.00 0.22 0.37 -0.51 4.01 4.09 2dwqA1 GLY 218 HA3 -0.00 -0.12 0.24 -0.51 4.01 3.62 2dwqA1 ARG 219 H 0.01 0.09 -0.10 -0.55 8.46 7.91 2dwqA1 ARG 219 HA 0.01 0.12 0.48 -0.75 4.34 4.20 2dwqA1 ARG 219 HB2 0.01 -0.02 0.02 -0.04 1.90 1.87 2dwqA1 ARG 219 HB3 0.01 0.03 -0.05 -0.04 1.80 1.75 2dwqA1 ARG 219 HG2 0.01 -0.09 0.06 -0.04 1.67 1.61 2dwqA1 ARG 219 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 2dwqA1 ARG 219 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 2dwqA1 ARG 219 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2dwqA1 GLY 220 H 0.01 0.13 0.09 -0.55 8.43 8.12 2dwqA1 GLY 220 HA2 0.01 -0.00 0.29 -0.51 4.01 3.80 2dwqA1 GLY 220 HA3 0.01 0.06 0.33 -0.51 4.01 3.90 2dwqA1 ASN 221 H 0.01 0.19 -0.49 -0.55 8.53 7.70 2dwqA1 ASN 221 HA 0.02 0.16 0.71 -0.75 4.76 4.89 2dwqA1 ASN 221 HB2 0.01 0.11 -0.11 -0.04 2.88 2.85 2dwqA1 ASN 221 HB3 0.01 0.25 0.07 -0.04 2.79 3.08 2dwqA1 ASN 221 HD21 0.05 0.12 0.13 -0.04 7.03 7.29 2dwqA1 ASN 221 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 2dwqA1 PRO 222 HA 0.01 0.06 0.30 -0.51 4.44 4.30 2dwqA1 PRO 222 HB2 0.01 0.04 -0.03 -0.04 2.28 2.25 2dwqA1 PRO 222 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2dwqA1 PRO 222 HG2 0.01 -0.05 0.04 -0.04 2.03 1.99 2dwqA1 PRO 222 HG3 0.01 0.10 0.06 -0.04 2.03 2.15 2dwqA1 PRO 222 HD2 0.02 0.16 0.18 -0.04 3.68 4.00 2dwqA1 PRO 222 HD3 0.01 0.22 -0.00 -0.04 3.65 3.83 2dwqA1 GLN 223 H 0.01 0.16 -0.24 -0.55 8.47 7.86 2dwqA1 GLN 223 HA 0.00 0.07 0.57 -0.75 4.36 4.25 2dwqA1 GLN 223 HB2 0.02 0.10 0.22 -0.04 2.15 2.46 2dwqA1 GLN 223 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2dwqA1 GLN 223 HG2 -0.00 -0.03 0.08 -0.04 2.40 2.40 2dwqA1 GLN 223 HG3 0.01 -0.00 0.07 -0.04 2.39 2.42 2dwqA1 GLN 223 HE21 0.02 -0.07 -0.27 -0.04 6.97 6.61 2dwqA1 GLN 223 HE22 0.04 0.27 -0.03 -0.04 7.69 7.93 2dwqA1 VAL 224 H 0.02 0.25 0.10 -0.55 8.24 8.06 2dwqA1 VAL 224 HA 0.01 -0.03 0.31 -0.75 4.13 3.67 2dwqA1 VAL 224 HB 0.02 0.23 0.09 -0.04 2.12 2.42 2dwqA1 VAL 224 HG13 0.02 -0.00 0.06 -0.04 0.97 1.00 2dwqA1 VAL 224 HG23 0.02 -0.03 0.02 -0.04 0.95 0.93 2dwqA1 GLU 225 H 0.01 0.07 -1.38 -0.55 8.60 6.76 2dwqA1 GLU 225 HA 0.02 0.15 0.74 -0.75 4.29 4.44 2dwqA1 GLU 225 HB2 0.01 -0.05 -0.31 -0.04 2.09 1.70 2dwqA1 GLU 225 HB3 0.01 0.15 -0.04 -0.04 1.99 2.07 2dwqA1 GLU 225 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 2dwqA1 GLU 225 HG3 0.01 0.01 -0.00 -0.04 2.34 2.33 2dwqA1 ALA 226 H 0.01 0.32 0.15 -0.55 8.40 8.33 2dwqA1 ALA 226 HA 0.01 0.04 0.45 -0.75 4.34 4.08 2dwqA1 ALA 226 HB3 -0.01 0.00 0.22 -0.04 1.41 1.58 2dwqA1 VAL 227 H 0.00 0.61 0.04 -0.55 8.24 8.34 2dwqA1 VAL 227 HA -0.01 0.01 0.33 -0.75 4.13 3.71 2dwqA1 VAL 227 HB 0.02 0.03 0.01 -0.04 2.12 2.15 2dwqA1 VAL 227 HG13 0.13 0.02 -0.31 -0.04 0.97 0.78 2dwqA1 VAL 227 HG23 -0.08 -0.00 -0.10 -0.04 0.95 0.73 2dwqA1 ARG 228 H 0.04 0.28 -0.37 -0.55 8.46 7.87 2dwqA1 ARG 228 HA 0.07 -0.00 0.25 -0.75 4.34 3.90 2dwqA1 ARG 228 HB2 0.03 0.10 0.11 -0.04 1.90 2.10 2dwqA1 ARG 228 HB3 0.03 -0.00 -0.03 -0.04 1.80 1.76 2dwqA1 ARG 228 HG2 0.03 -0.03 0.06 -0.04 1.67 1.69 2dwqA1 ARG 228 HG3 0.04 -0.01 0.08 -0.04 1.67 1.75 2dwqA1 ARG 228 HD2 0.02 -0.00 0.08 -0.04 3.22 3.28 2dwqA1 ARG 228 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 2dwqA1 ARG 229 H 0.04 0.29 -0.81 -0.55 8.46 7.43 2dwqA1 ARG 229 HA 0.03 0.07 0.58 -0.75 4.34 4.28 2dwqA1 ARG 229 HB2 0.03 0.13 0.14 -0.04 1.90 2.15 2dwqA1 ARG 229 HB3 0.02 -0.07 0.10 -0.04 1.80 1.82 2dwqA1 ARG 229 HG2 0.02 -0.08 -0.02 -0.04 1.67 1.55 2dwqA1 ARG 229 HG3 0.03 0.15 0.05 -0.04 1.67 1.86 2dwqA1 ARG 229 HD2 0.01 -0.07 -0.08 -0.04 3.22 3.04 2dwqA1 ARG 229 HD3 0.02 -0.06 0.04 -0.04 3.22 3.17 2dwqA1 LYS 230 H 0.08 0.51 0.10 -0.55 8.42 8.55 2dwqA1 LYS 230 HA 0.07 0.08 0.52 -0.75 4.32 4.24 2dwqA1 LYS 230 HB2 0.05 0.02 0.17 -0.04 1.87 2.07 2dwqA1 LYS 230 HB3 0.24 -0.05 0.14 -0.04 1.79 2.08 2dwqA1 LYS 230 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 2dwqA1 LYS 230 HG3 0.15 0.03 -0.08 -0.04 1.46 1.51 2dwqA1 LYS 230 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 2dwqA1 LYS 230 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2dwqA1 LYS 230 HE2 0.06 -0.02 0.11 -0.04 2.99 3.10 2dwqA1 LYS 230 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 2dwqA1 ALA 231 H 0.25 0.47 0.04 -0.55 8.40 8.61 2dwqA1 ALA 231 HA -0.04 -0.02 0.31 -0.75 4.34 3.83 2dwqA1 ALA 231 HB3 0.10 0.08 -0.10 -0.04 1.41 1.45 2dwqA1 LEU 232 H 0.05 0.21 -0.79 -0.55 8.37 7.30 2dwqA1 LEU 232 HA 0.01 0.10 0.63 -0.75 4.35 4.33 2dwqA1 LEU 232 HB2 0.02 0.15 0.13 -0.04 1.64 1.90 2dwqA1 LEU 232 HB3 0.03 0.11 0.06 -0.04 1.64 1.80 2dwqA1 LEU 232 HG 0.01 -0.00 0.03 -0.04 1.64 1.64 2dwqA1 LEU 232 HD13 0.01 -0.01 0.07 -0.04 0.93 0.96 2dwqA1 LEU 232 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2dwqA1 GLU 233 H 0.05 0.66 0.01 -0.55 8.60 8.77 2dwqA1 GLU 233 HA 0.03 0.07 0.61 -0.75 4.29 4.24 2dwqA1 GLU 233 HB2 0.05 0.10 0.25 -0.04 2.09 2.45 2dwqA1 GLU 233 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 2dwqA1 GLU 233 HG2 0.02 -0.05 0.07 -0.04 2.34 2.34 2dwqA1 GLU 233 HG3 0.03 0.05 0.09 -0.04 2.34 2.47 2dwqA1 GLU 234 H 0.03 0.14 -0.25 -0.55 8.60 7.98 2dwqA1 GLU 234 HA 0.04 0.25 0.92 -0.75 4.29 4.75 2dwqA1 GLU 234 HB2 0.02 -0.09 -0.09 -0.04 2.09 1.89 2dwqA1 GLU 234 HB3 0.04 -0.00 0.05 -0.04 1.99 2.04 2dwqA1 GLU 234 HG2 0.10 0.01 -0.26 -0.04 2.34 2.16 2dwqA1 GLU 234 HG3 0.21 -0.11 -0.13 -0.04 2.34 2.28 2dwqA1 GLY 235 H -0.01 0.15 -0.33 -0.55 8.43 7.70 2dwqA1 GLY 235 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 2dwqA1 GLY 235 HA3 -0.00 0.07 0.36 -0.51 4.01 3.92 2dwqA1 ALA 236 H -0.14 0.49 0.12 -0.55 8.40 8.32 2dwqA1 ALA 236 HA -0.16 0.22 1.02 -0.75 4.34 4.67 2dwqA1 ALA 236 HB3 -0.63 -0.07 -0.00 -0.04 1.41 0.66 2dwqA1 GLU 237 H -0.09 0.40 0.38 -0.55 8.60 8.74 2dwqA1 GLU 237 HA -0.03 0.16 0.80 -0.75 4.29 4.46 2dwqA1 GLU 237 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 2dwqA1 GLU 237 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 2dwqA1 GLU 237 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 2dwqA1 GLU 237 HG3 0.00 -0.04 0.01 -0.04 2.34 2.28 2dwqA1 VAL 238 H 0.01 0.19 0.16 -0.55 8.24 8.05 2dwqA1 VAL 238 HA 0.07 0.33 0.99 -0.75 4.13 4.77 2dwqA1 VAL 238 HB 0.04 -0.02 0.05 -0.04 2.12 2.15 2dwqA1 VAL 238 HG13 0.09 0.01 -0.04 -0.04 0.97 0.99 2dwqA1 VAL 238 HG23 0.07 0.01 -0.23 -0.04 0.95 0.75 2dwqA1 VAL 239 H 0.06 0.50 0.17 -0.55 8.24 8.43 2dwqA1 VAL 239 HA 0.02 0.14 0.74 -0.75 4.13 4.28 2dwqA1 VAL 239 HB 0.05 -0.02 -0.05 -0.04 2.12 2.06 2dwqA1 VAL 239 HG13 0.02 -0.03 -0.25 -0.04 0.97 0.66 2dwqA1 VAL 239 HG23 0.04 0.01 -0.26 -0.04 0.95 0.70 2dwqA1 VAL 240 H 0.01 0.21 0.14 -0.55 8.24 8.05 2dwqA1 VAL 240 HA 0.01 0.13 0.80 -0.75 4.13 4.31 2dwqA1 VAL 240 HB -0.01 0.04 0.20 -0.04 2.12 2.31 2dwqA1 VAL 240 HG13 -0.03 -0.05 -0.40 -0.04 0.97 0.45 2dwqA1 VAL 240 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 2dwqA1 VAL 241 H -0.03 0.74 0.34 -0.55 8.24 8.75 2dwqA1 VAL 241 HA -0.07 0.14 0.51 -0.75 4.13 3.95 2dwqA1 VAL 241 HB -0.07 -0.21 0.02 -0.04 2.12 1.82 2dwqA1 VAL 241 HG13 -0.04 0.02 -0.32 -0.04 0.97 0.59 2dwqA1 VAL 241 HG23 -0.03 -0.01 -0.39 -0.04 0.95 0.48 2dwqA1 SER 242 H -0.10 0.21 0.09 -0.55 8.46 8.12 2dwqA1 SER 242 HA -0.12 0.20 0.95 -0.75 4.49 4.77 2dwqA1 SER 242 HB2 -0.20 0.26 0.03 -0.04 3.95 4.00 2dwqA1 SER 242 HB3 -0.18 -0.04 0.23 -0.04 3.93 3.90 2dwqA1 ALA 243 H -0.01 0.26 0.06 -0.55 8.40 8.17 2dwqA1 ALA 243 HA -0.03 0.13 0.26 -0.75 4.34 3.94 2dwqA1 ALA 243 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 2dwqA1 ARG 244 H -0.03 0.07 -0.25 -0.55 8.46 7.70 2dwqA1 ARG 244 HA -0.01 0.14 0.33 -0.75 4.34 4.05 2dwqA1 ARG 244 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 2dwqA1 ARG 244 HB3 -0.08 -0.09 0.12 -0.04 1.80 1.71 2dwqA1 ARG 244 HG2 -0.04 -0.02 -0.12 -0.04 1.67 1.46 2dwqA1 ARG 244 HG3 -0.01 0.00 -0.15 -0.04 1.67 1.47 2dwqA1 ARG 244 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 2dwqA1 ARG 244 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.17 2dwqA1 LEU 245 H -0.11 0.08 -0.01 -0.55 8.37 7.79 2dwqA1 LEU 245 HA -0.08 0.11 0.54 -0.75 4.35 4.17 2dwqA1 LEU 245 HB2 -0.27 0.02 0.18 -0.04 1.64 1.53 2dwqA1 LEU 245 HB3 -0.19 -0.02 0.20 -0.04 1.64 1.58 2dwqA1 LEU 245 HG -0.18 -0.04 -0.12 -0.04 1.64 1.26 2dwqA1 LEU 245 HD13 -0.10 -0.01 0.10 -0.04 0.93 0.88 2dwqA1 LEU 245 HD23 -0.66 0.03 0.03 -0.04 0.89 0.26 2dwqA1 GLU 246 H -0.09 0.68 -0.22 -0.55 8.60 8.43 2dwqA1 GLU 246 HA -0.07 -0.05 0.40 -0.75 4.29 3.81 2dwqA1 GLU 246 HB2 -0.06 0.11 0.16 -0.04 2.09 2.25 2dwqA1 GLU 246 HB3 -0.07 0.02 0.03 -0.04 1.99 1.93 2dwqA1 GLU 246 HG2 -0.09 -0.07 0.04 -0.04 2.34 2.17 2dwqA1 GLU 246 HG3 -0.08 -0.02 -0.12 -0.04 2.34 2.08 2dwqA1 ALA 247 H -0.04 0.11 -0.79 -0.55 8.40 7.14 2dwqA1 ALA 247 HA -0.03 0.08 0.57 -0.75 4.34 4.21 2dwqA1 ALA 247 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2dwqA1 GLU 248 H -0.03 0.26 -0.01 -0.55 8.60 8.28 2dwqA1 GLU 248 HA -0.01 0.09 0.48 -0.75 4.29 4.10 2dwqA1 GLU 248 HB2 -0.01 -0.00 0.31 -0.04 2.09 2.34 2dwqA1 GLU 248 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 2dwqA1 GLU 248 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2dwqA1 GLU 248 HG3 -0.00 0.11 0.11 -0.04 2.34 2.51 2dwqA1 LEU 249 H -0.04 0.56 0.16 -0.55 8.37 8.51 2dwqA1 LEU 249 HA -0.02 -0.05 0.26 -0.75 4.35 3.78 2dwqA1 LEU 249 HB2 -0.05 -0.01 -0.03 -0.04 1.64 1.52 2dwqA1 LEU 249 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.52 2dwqA1 LEU 249 HG -0.05 0.06 0.15 -0.04 1.64 1.76 2dwqA1 LEU 249 HD13 -0.09 -0.05 -0.19 -0.04 0.93 0.56 2dwqA1 LEU 249 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.78 2dwqA1 ALA 250 H -0.04 0.07 -1.07 -0.55 8.40 6.81 2dwqA1 ALA 250 HA -0.04 -0.07 0.24 -0.75 4.34 3.72 2dwqA1 ALA 250 HB3 -0.03 0.08 0.06 -0.04 1.41 1.48 2dwqA1 GLU 251 H -0.02 0.56 -0.11 -0.55 8.60 8.49 2dwqA1 GLU 251 HA -0.01 0.19 0.72 -0.75 4.29 4.43 2dwqA1 GLU 251 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.16 2dwqA1 GLU 251 HB3 -0.01 -0.08 -0.01 -0.04 1.99 1.85 2dwqA1 GLU 251 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 2dwqA1 GLU 251 HG3 -0.01 -0.01 -0.13 -0.04 2.34 2.14 2dwqA1 LEU 252 H -0.01 0.10 -0.07 -0.55 8.37 7.85 2dwqA1 LEU 252 HA -0.01 -0.05 0.31 -0.75 4.35 3.85 2dwqA1 LEU 252 HB2 -0.01 0.03 -0.14 -0.04 1.64 1.48 2dwqA1 LEU 252 HB3 -0.00 -0.12 -0.23 -0.04 1.64 1.24 2dwqA1 LEU 252 HG -0.01 0.07 -0.24 -0.04 1.64 1.42 2dwqA1 LEU 252 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 2dwqA1 LEU 252 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2dwqA1 SER 253 H -0.01 -0.01 0.16 -0.55 8.46 8.06 2dwqA1 SER 253 HA -0.01 0.35 0.70 -0.75 4.49 4.77 2dwqA1 SER 253 HB2 -0.01 0.05 0.16 -0.04 3.95 4.11 2dwqA1 SER 253 HB3 -0.01 0.13 0.14 -0.04 3.93 4.15 2dwqA1 GLY 254 H -0.02 0.29 0.17 -0.55 8.43 8.32 2dwqA1 GLY 254 HA2 -0.02 0.13 0.34 -0.51 4.01 3.95 2dwqA1 GLY 254 HA3 -0.03 0.12 0.37 -0.51 4.01 3.97 2dwqA1 GLU 255 H -0.02 0.16 -0.13 -0.55 8.60 8.06 2dwqA1 GLU 255 HA -0.02 0.12 0.42 -0.75 4.29 4.05 2dwqA1 GLU 255 HB2 -0.02 0.02 -0.01 -0.04 2.09 2.04 2dwqA1 GLU 255 HB3 -0.02 0.06 0.08 -0.04 1.99 2.07 2dwqA1 GLU 255 HG2 -0.02 -0.07 0.07 -0.04 2.34 2.28 2dwqA1 GLU 255 HG3 -0.02 0.07 0.03 -0.04 2.34 2.37 2dwqA1 GLU 256 H -0.01 0.24 -0.39 -0.55 8.60 7.90 2dwqA1 GLU 256 HA -0.01 0.12 0.68 -0.75 4.29 4.33 2dwqA1 GLU 256 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.14 2dwqA1 GLU 256 HB3 -0.01 -0.15 0.17 -0.04 1.99 1.96 2dwqA1 GLU 256 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.33 2dwqA1 GLU 256 HG3 -0.00 0.04 0.09 -0.04 2.34 2.42 2dwqA1 ALA 257 H -0.01 0.93 -0.02 -0.55 8.40 8.75 2dwqA1 ALA 257 HA -0.00 -0.00 0.49 -0.75 4.34 4.07 2dwqA1 ALA 257 HB3 -0.02 0.05 -0.11 -0.04 1.41 1.29 2dwqA1 ARG 258 H -0.01 0.61 -0.09 -0.55 8.46 8.41 2dwqA1 ARG 258 HA -0.01 0.03 0.29 -0.75 4.34 3.90 2dwqA1 ARG 258 HB2 -0.02 0.18 0.24 -0.04 1.90 2.26 2dwqA1 ARG 258 HB3 -0.01 0.31 0.16 -0.04 1.80 2.22 2dwqA1 ARG 258 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 2dwqA1 ARG 258 HG3 -0.01 -0.01 -0.09 -0.04 1.67 1.52 2dwqA1 ARG 258 HD2 -0.03 -0.04 -0.06 -0.04 3.22 3.05 2dwqA1 ARG 258 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 2dwqA1 GLU 259 H -0.00 0.31 -0.37 -0.55 8.60 8.00 2dwqA1 GLU 259 HA 0.00 0.06 0.34 -0.75 4.29 3.94 2dwqA1 GLU 259 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 2dwqA1 GLU 259 HB3 -0.00 0.05 0.13 -0.04 1.99 2.13 2dwqA1 GLU 259 HG2 -0.00 -0.11 0.29 -0.04 2.34 2.48 2dwqA1 GLU 259 HG3 0.01 -0.05 0.20 -0.04 2.34 2.45 2dwqA1 LEU 260 H 0.02 0.52 -0.09 -0.55 8.37 8.27 2dwqA1 LEU 260 HA 0.06 -0.02 0.33 -0.75 4.35 3.98 2dwqA1 LEU 260 HB2 0.04 0.02 0.16 -0.04 1.64 1.82 2dwqA1 LEU 260 HB3 0.03 0.06 0.14 -0.04 1.64 1.84 2dwqA1 LEU 260 HG 0.08 -0.01 -0.15 -0.04 1.64 1.52 2dwqA1 LEU 260 HD13 0.40 -0.02 0.13 -0.04 0.93 1.39 2dwqA1 LEU 260 HD23 0.07 -0.02 0.03 -0.04 0.89 0.93 2dwqA1 LEU 261 H 0.02 0.78 -0.46 -0.55 8.37 8.16 2dwqA1 LEU 261 HA 0.03 -0.09 0.38 -0.75 4.35 3.92 2dwqA1 LEU 261 HB2 0.00 0.20 0.08 -0.04 1.64 1.88 2dwqA1 LEU 261 HB3 0.00 0.36 -0.04 -0.04 1.64 1.92 2dwqA1 LEU 261 HG -0.02 -0.07 -0.10 -0.04 1.64 1.41 2dwqA1 LEU 261 HD13 -0.02 -0.04 -0.30 -0.04 0.93 0.53 2dwqA1 LEU 261 HD23 -0.05 -0.05 -0.15 -0.04 0.89 0.60 2dwqA1 ALA 262 H 0.03 0.46 -0.11 -0.55 8.40 8.23 2dwqA1 ALA 262 HA 0.02 -0.04 0.38 -0.75 4.34 3.95 2dwqA1 ALA 262 HB3 0.01 0.01 0.14 -0.04 1.41 1.52 2dwqA1 ALA 263 H 0.04 1.15 0.10 -0.55 8.40 9.14 2dwqA1 ALA 263 HA -0.03 -0.04 0.33 -0.75 4.34 3.84 2dwqA1 ALA 263 HB3 0.02 0.11 0.15 -0.04 1.41 1.64 2dwqA1 TYR 264 H 0.42 0.39 -0.06 -0.55 8.29 8.49 2dwqA1 TYR 264 HA -0.02 0.07 0.53 -0.75 4.56 4.39 2dwqA1 TYR 264 HB2 -0.02 -0.02 0.03 -0.04 3.06 3.00 2dwqA1 TYR 264 HB3 -0.02 0.00 0.12 -0.04 2.98 3.04 2dwqA1 TYR 264 HD2 -0.03 0.25 0.11 -0.04 7.15 7.43 2dwqA1 TYR 264 HE2 -0.03 -0.07 -0.07 -0.04 6.85 6.63 2dwqA1 GLY 265 H 0.07 0.53 -1.28 -0.55 8.43 7.20 2dwqA1 GLY 265 HA2 0.03 -0.05 0.40 -0.51 4.01 3.87 2dwqA1 GLY 265 HA3 0.03 -0.10 0.31 -0.51 4.01 3.74 2dwqA1 LEU 266 H 0.04 0.99 0.01 -0.55 8.37 8.85 2dwqA1 LEU 266 HA 0.00 0.13 0.90 -0.75 4.35 4.63 2dwqA1 LEU 266 HB2 -0.02 -0.07 0.01 -0.04 1.64 1.52 2dwqA1 LEU 266 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 2dwqA1 LEU 266 HG 0.02 0.08 -0.25 -0.04 1.64 1.45 2dwqA1 LEU 266 HD13 -0.10 -0.05 0.01 -0.04 0.93 0.75 2dwqA1 LEU 266 HD23 0.01 0.05 -0.19 -0.04 0.89 0.72 2dwqA1 GLN 267 H -0.00 0.16 0.08 -0.55 8.47 8.16 2dwqA1 GLN 267 HA -0.01 0.25 0.70 -0.75 4.36 4.55 2dwqA1 GLN 267 HB2 -0.00 0.04 -0.01 -0.04 2.15 2.13 2dwqA1 GLN 267 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.01 2dwqA1 GLN 267 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.35 2dwqA1 GLN 267 HG3 -0.01 -0.04 0.06 -0.04 2.39 2.36 2dwqA1 GLN 267 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2dwqA1 GLN 267 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2dwqA1 GLU 268 H -0.02 0.15 -0.26 -0.55 8.60 7.92 2dwqA1 GLU 268 HA -0.02 0.13 0.75 -0.75 4.29 4.39 2dwqA1 GLU 268 HB2 -0.02 -0.05 -0.15 -0.04 2.09 1.83 2dwqA1 GLU 268 HB3 -0.02 0.04 -0.13 -0.04 1.99 1.83 2dwqA1 GLU 268 HG2 -0.02 -0.08 -0.11 -0.04 2.34 2.09 2dwqA1 GLU 268 HG3 -0.02 0.06 -0.03 -0.04 2.34 2.31 2dwqA1 SER 269 H -0.03 0.15 0.07 -0.55 8.46 8.09 2dwqA1 SER 269 HA -0.06 0.12 0.40 -0.75 4.49 4.20 2dwqA1 SER 269 HB2 -0.05 0.16 0.05 -0.04 3.95 4.07 2dwqA1 SER 269 HB3 -0.04 0.03 0.11 -0.04 3.93 3.98 2dwqA1 GLY 270 H -0.08 0.14 0.14 -0.55 8.43 8.09 2dwqA1 GLY 270 HA2 -0.05 0.23 0.36 -0.51 4.01 4.03 2dwqA1 GLY 270 HA3 -0.07 -0.05 0.34 -0.51 4.01 3.72 2dwqA1 LEU 271 H -0.08 0.06 -0.24 -0.55 8.37 7.57 2dwqA1 LEU 271 HA -0.13 0.08 0.32 -0.75 4.35 3.87 2dwqA1 LEU 271 HB2 -0.10 -0.03 0.01 -0.04 1.64 1.48 2dwqA1 LEU 271 HB3 -0.14 0.09 -0.11 -0.04 1.64 1.44 2dwqA1 LEU 271 HG -0.13 -0.04 -0.02 -0.04 1.64 1.41 2dwqA1 LEU 271 HD13 -0.20 0.04 -0.06 -0.04 0.93 0.67 2dwqA1 LEU 271 HD23 -0.23 -0.00 -0.11 -0.04 0.89 0.51 2dwqA1 GLN 272 H -0.05 0.03 -0.29 -0.55 8.47 7.61 2dwqA1 GLN 272 HA -0.01 0.08 0.26 -0.75 4.36 3.93 2dwqA1 GLN 272 HB2 -0.03 0.09 0.05 -0.04 2.15 2.22 2dwqA1 GLN 272 HB3 -0.02 0.04 -0.08 -0.04 2.02 1.91 2dwqA1 GLN 272 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.31 2dwqA1 GLN 272 HG3 -0.03 -0.03 0.05 -0.04 2.39 2.34 2dwqA1 GLN 272 HE21 -0.02 0.72 0.16 -0.04 6.97 7.79 2dwqA1 GLN 272 HE22 -0.02 -0.08 -0.02 -0.04 7.69 7.53 2dwqA1 ARG 273 H -0.03 0.55 -0.36 -0.55 8.46 8.07 2dwqA1 ARG 273 HA -0.00 -0.01 0.28 -0.75 4.34 3.86 2dwqA1 ARG 273 HB2 -0.02 0.06 0.14 -0.04 1.90 2.03 2dwqA1 ARG 273 HB3 -0.01 -0.00 0.02 -0.04 1.80 1.77 2dwqA1 ARG 273 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 2dwqA1 ARG 273 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.63 2dwqA1 ARG 273 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.05 2dwqA1 ARG 273 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 2dwqA1 LEU 274 H -0.01 0.42 -0.22 -0.55 8.37 8.01 2dwqA1 LEU 274 HA 0.07 -0.01 0.32 -0.75 4.35 3.99 2dwqA1 LEU 274 HB2 0.00 -0.04 -0.01 -0.04 1.64 1.55 2dwqA1 LEU 274 HB3 -0.06 0.14 0.13 -0.04 1.64 1.82 2dwqA1 LEU 274 HG 0.27 -0.01 -0.25 -0.04 1.64 1.60 2dwqA1 LEU 274 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 2dwqA1 LEU 274 HD23 -0.51 -0.02 -0.14 -0.04 0.89 0.19 2dwqA1 ALA 275 H 0.06 0.75 0.01 -0.55 8.40 8.68 2dwqA1 ALA 275 HA 0.39 0.02 0.44 -0.75 4.34 4.43 2dwqA1 ALA 275 HB3 0.11 0.01 -0.01 -0.04 1.41 1.48 2dwqA1 ARG 276 H 0.06 0.56 -0.31 -0.55 8.46 8.22 2dwqA1 ARG 276 HA 0.05 0.11 0.74 -0.75 4.34 4.48 2dwqA1 ARG 276 HB2 0.02 0.05 -0.15 -0.04 1.90 1.78 2dwqA1 ARG 276 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 2dwqA1 ARG 276 HG2 -0.02 -0.09 -0.07 -0.04 1.67 1.45 2dwqA1 ARG 276 HG3 0.01 0.31 0.06 -0.04 1.67 2.02 2dwqA1 ARG 276 HD2 -0.02 -0.05 -0.12 -0.04 3.22 2.99 2dwqA1 ARG 276 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2dwqA1 ALA 277 H 0.08 0.29 -0.06 -0.55 8.40 8.16 2dwqA1 ALA 277 HA 0.05 0.05 0.44 -0.75 4.34 4.13 2dwqA1 ALA 277 HB3 0.06 0.03 0.02 -0.04 1.41 1.48 2dwqA1 GLY 278 H 0.13 0.30 -0.43 -0.55 8.43 7.88 2dwqA1 GLY 278 HA2 0.04 0.05 0.29 -0.51 4.01 3.87 2dwqA1 GLY 278 HA3 0.05 0.03 0.18 -0.51 4.01 3.76 2dwqA1 TYR 279 H 0.20 0.41 -0.21 -0.55 8.29 8.14 2dwqA1 TYR 279 HA -0.04 -0.02 0.19 -0.75 4.56 3.93 2dwqA1 TYR 279 HB2 -0.01 0.11 0.18 -0.04 3.06 3.30 2dwqA1 TYR 279 HB3 -0.01 0.09 -0.05 -0.04 2.98 2.97 2dwqA1 TYR 279 HD2 -0.04 0.05 -0.13 -0.04 7.15 6.99 2dwqA1 TYR 279 HE2 -0.07 -0.01 -0.22 -0.04 6.85 6.51 2dwqA1 ARG 280 H 0.12 0.47 -0.44 -0.55 8.46 8.06 2dwqA1 ARG 280 HA 0.04 0.01 0.48 -0.75 4.34 4.11 2dwqA1 ARG 280 HB2 0.05 0.08 0.15 -0.04 1.90 2.14 2dwqA1 ARG 280 HB3 0.03 0.00 0.00 -0.04 1.80 1.79 2dwqA1 ARG 280 HG2 0.06 -0.03 0.03 -0.04 1.67 1.68 2dwqA1 ARG 280 HG3 0.08 0.06 0.03 -0.04 1.67 1.80 2dwqA1 ARG 280 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 2dwqA1 ARG 280 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.14 2dwqA1 ALA 281 H 0.02 0.48 -0.01 -0.55 8.40 8.34 2dwqA1 ALA 281 HA -0.01 -0.00 0.37 -0.75 4.34 3.93 2dwqA1 ALA 281 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2dwqA1 LEU 282 H -0.07 0.31 -0.41 -0.55 8.37 7.65 2dwqA1 LEU 282 HA -0.07 0.19 0.62 -0.75 4.35 4.33 2dwqA1 LEU 282 HB2 -0.19 -0.04 -0.06 -0.04 1.64 1.31 2dwqA1 LEU 282 HB3 -0.11 -0.03 0.08 -0.04 1.64 1.53 2dwqA1 LEU 282 HG -0.09 0.01 -0.28 -0.04 1.64 1.23 2dwqA1 LEU 282 HD13 -0.10 -0.03 -0.18 -0.04 0.93 0.58 2dwqA1 LEU 282 HD23 -0.06 -0.03 -0.36 -0.04 0.89 0.40 2dwqA1 ASP 283 H -0.07 0.90 -0.42 -0.55 8.40 8.26 2dwqA1 ASP 283 HA -0.06 0.01 0.39 -0.75 4.63 4.22 2dwqA1 ASP 283 HB2 -0.04 0.05 0.01 -0.04 2.71 2.69 2dwqA1 ASP 283 HB3 -0.07 0.10 -0.06 -0.04 2.70 2.63 2dwqA1 LEU 284 H -0.31 0.41 -0.24 -0.55 8.37 7.69 2dwqA1 LEU 284 HA -0.23 0.07 0.69 -0.75 4.35 4.12 2dwqA1 LEU 284 HB2 -1.13 0.06 0.03 -0.04 1.64 0.56 2dwqA1 LEU 284 HB3 -0.98 -0.08 0.01 -0.04 1.64 0.55 2dwqA1 LEU 284 HG -0.29 0.13 -0.15 -0.04 1.64 1.30 2dwqA1 LEU 284 HD13 -0.30 -0.03 -0.07 -0.04 0.93 0.48 2dwqA1 LEU 284 HD23 -0.18 -0.02 -0.24 -0.04 0.89 0.41 2dwqA1 LEU 285 H -0.14 0.64 0.38 -0.55 8.37 8.70 2dwqA1 LEU 285 HA 0.17 0.07 0.56 -0.75 4.35 4.40 2dwqA1 LEU 285 HB2 0.07 -0.17 0.12 -0.04 1.64 1.61 2dwqA1 LEU 285 HB3 0.02 0.16 -0.16 -0.04 1.64 1.62 2dwqA1 LEU 285 HG -0.00 0.11 -0.26 -0.04 1.64 1.46 2dwqA1 LEU 285 HD13 0.10 -0.02 -0.60 -0.04 0.93 0.37 2dwqA1 LEU 285 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.78 2dwqA1 THR 286 H 0.08 0.03 0.18 -0.55 8.28 8.02 2dwqA1 THR 286 HA -0.04 0.45 1.33 -0.75 4.39 5.38 2dwqA1 THR 286 HB -0.38 -0.11 -0.08 -0.04 4.32 3.72 2dwqA1 THR 286 HG23 -0.37 -0.00 -0.04 -0.04 1.22 0.77 2dwqA1 PHE 287 H -0.42 0.64 0.34 -0.55 8.34 8.34 2dwqA1 PHE 287 HA 0.03 0.27 0.63 -0.75 4.62 4.80 2dwqA1 PHE 287 HB2 0.13 -0.01 -0.09 -0.04 3.15 3.14 2dwqA1 PHE 287 HB3 0.05 -0.02 -0.46 -0.04 3.06 2.59 2dwqA1 PHE 287 HD2 0.11 0.06 -0.41 -0.04 7.28 7.00 2dwqA1 PHE 287 HE2 -0.21 0.02 -0.24 -0.04 7.38 6.92 2dwqA1 PHE 287 HZ -0.50 0.06 -0.15 -0.04 7.32 6.69 2dwqA1 PHE 288 H 0.62 0.48 0.34 -0.55 8.34 9.23 2dwqA1 PHE 288 HA 0.25 0.29 1.48 -0.75 4.62 5.89 2dwqA1 PHE 288 HB2 0.19 -0.08 -0.20 -0.04 3.15 3.02 2dwqA1 PHE 288 HB3 0.08 0.21 0.11 -0.04 3.06 3.42 2dwqA1 PHE 288 HD2 0.06 0.11 -0.18 -0.04 7.28 7.23 2dwqA1 PHE 288 HE2 -0.06 -0.02 -0.06 -0.04 7.38 7.20 2dwqA1 PHE 288 HZ -0.28 -0.10 -0.09 -0.04 7.32 6.81 2dwqA1 THR 289 H 0.57 0.44 0.37 -0.55 8.28 9.11 2dwqA1 THR 289 HA 0.46 0.23 0.94 -0.75 4.39 5.27 2dwqA1 THR 289 HB 0.34 0.00 0.07 -0.04 4.32 4.70 2dwqA1 THR 289 HG23 0.38 0.03 -0.03 -0.04 1.22 1.56 2dwqA1 ALA 290 H 0.38 0.24 0.11 -0.55 8.40 8.58 2dwqA1 ALA 290 HA -0.01 0.25 0.91 -0.75 4.34 4.74 2dwqA1 ALA 290 HB3 -0.11 0.01 -0.07 -0.04 1.41 1.20 2dwqA1 GLY 291 H -0.20 0.71 0.26 -0.55 8.43 8.65 2dwqA1 GLY 291 HA2 -0.20 0.15 0.76 -0.51 4.01 4.20 2dwqA1 GLY 291 HA3 -0.00 -0.08 0.38 -0.51 4.01 3.80 2dwqA1 GLU 292 H 0.10 0.11 0.21 -0.55 8.60 8.47 2dwqA1 GLU 292 HA 0.24 0.35 0.71 -0.75 4.29 4.84 2dwqA1 GLU 292 HB2 0.12 -0.07 0.08 -0.04 2.09 2.17 2dwqA1 GLU 292 HB3 0.13 0.07 0.15 -0.04 1.99 2.31 2dwqA1 GLU 292 HG2 0.35 0.13 0.03 -0.04 2.34 2.81 2dwqA1 GLU 292 HG3 0.25 -0.11 0.08 -0.04 2.34 2.52 2dwqA1 LYS 293 H 0.06 -0.08 -0.06 -0.55 8.42 7.78 2dwqA1 LYS 293 HA 0.06 0.25 0.88 -0.75 4.32 4.76 2dwqA1 LYS 293 HB2 0.07 0.00 -0.01 -0.04 1.87 1.89 2dwqA1 LYS 293 HB3 0.06 0.03 0.11 -0.04 1.79 1.95 2dwqA1 LYS 293 HG2 0.06 0.08 -0.12 -0.04 1.46 1.44 2dwqA1 LYS 293 HG3 0.07 -0.16 0.01 -0.04 1.46 1.34 2dwqA1 LYS 293 HD2 0.06 0.01 -0.00 -0.04 1.69 1.72 2dwqA1 LYS 293 HD3 0.05 0.03 0.00 -0.04 1.68 1.72 2dwqA1 LYS 293 HE2 0.06 -0.04 0.02 -0.04 2.99 2.98 2dwqA1 LYS 293 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 2dwqA1 GLU 294 H 0.03 -0.03 -0.26 -0.55 8.60 7.78 2dwqA1 GLU 294 HA 0.03 0.23 0.27 -0.75 4.29 4.07 2dwqA1 GLU 294 HB2 0.05 0.26 0.07 -0.04 2.09 2.43 2dwqA1 GLU 294 HB3 0.07 -0.17 -0.22 -0.04 1.99 1.63 2dwqA1 GLU 294 HG2 0.04 -0.04 -0.38 -0.04 2.34 1.92 2dwqA1 GLU 294 HG3 0.01 0.15 0.06 -0.04 2.34 2.52 2dwqA1 VAL 295 H -0.00 0.70 0.33 -0.55 8.24 8.71 2dwqA1 VAL 295 HA 0.01 0.16 1.02 -0.75 4.13 4.56 2dwqA1 VAL 295 HB -0.05 0.04 0.08 -0.04 2.12 2.15 2dwqA1 VAL 295 HG13 -0.09 -0.00 -0.03 -0.04 0.97 0.80 2dwqA1 VAL 295 HG23 -0.01 -0.02 -0.25 -0.04 0.95 0.62 2dwqA1 ARG 296 H 0.13 0.48 0.30 -0.55 8.46 8.82 2dwqA1 ARG 296 HA -0.11 0.06 0.64 -0.75 4.34 4.18 2dwqA1 ARG 296 HB2 -0.10 0.11 -0.10 -0.04 1.90 1.76 2dwqA1 ARG 296 HB3 0.03 -0.09 -0.05 -0.04 1.80 1.66 2dwqA1 ARG 296 HG2 -1.44 -0.06 -0.33 -0.04 1.67 -0.20 2dwqA1 ARG 296 HG3 -0.58 0.20 0.08 -0.04 1.67 1.32 2dwqA1 ARG 296 HD2 -0.32 -0.01 0.01 -0.04 3.22 2.86 2dwqA1 ARG 296 HD3 -0.20 -0.06 -0.07 -0.04 3.22 2.85 2dwqA1 ALA 297 H -0.25 0.56 0.25 -0.55 8.40 8.40 2dwqA1 ALA 297 HA -0.36 0.12 0.84 -0.75 4.34 4.18 2dwqA1 ALA 297 HB3 -0.23 -0.05 0.04 -0.04 1.41 1.14 2dwqA1 TRP 298 H -0.48 0.62 0.41 -0.55 7.97 7.98 2dwqA1 TRP 298 HA -0.33 0.15 0.90 -0.75 4.62 4.58 2dwqA1 TRP 298 HB2 -2.31 0.06 0.07 -0.04 3.23 1.01 2dwqA1 TRP 298 HB3 -0.60 0.02 -0.00 -0.04 3.23 2.61 2dwqA1 TRP 298 HD1 -0.34 0.06 0.03 -0.04 7.22 6.93 2dwqA1 TRP 298 HE1 0.08 -0.07 -0.06 -0.04 10.20 10.11 2dwqA1 TRP 298 HE3 -0.08 0.00 -0.06 -0.04 7.59 7.41 2dwqA1 TRP 298 HZ2 0.05 -0.03 -0.06 -0.04 7.44 7.37 2dwqA1 TRP 298 HZ3 -0.01 0.13 -0.19 -0.04 7.13 7.02 2dwqA1 TRP 298 HH2 0.03 0.07 0.01 -0.04 7.19 7.25 2dwqA1 THR 299 H -0.01 0.18 0.17 -0.55 8.28 8.06 2dwqA1 THR 299 HA -0.02 0.31 1.11 -0.75 4.39 5.02 2dwqA1 THR 299 HB -0.06 -0.04 0.10 -0.04 4.32 4.28 2dwqA1 THR 299 HG23 -0.05 0.00 -0.17 -0.04 1.22 0.96 2dwqA1 VAL 300 H 0.02 0.69 0.36 -0.55 8.24 8.76 2dwqA1 VAL 300 HA 0.02 0.16 0.64 -0.75 4.13 4.19 2dwqA1 VAL 300 HB 0.03 -0.03 -0.00 -0.04 2.12 2.08 2dwqA1 VAL 300 HG13 0.24 -0.02 -0.30 -0.04 0.97 0.85 2dwqA1 VAL 300 HG23 0.11 -0.00 -0.39 -0.04 0.95 0.63 2dwqA1 ARG 301 H -0.03 0.14 0.11 -0.55 8.46 8.12 2dwqA1 ARG 301 HA -0.10 0.14 0.61 -0.75 4.34 4.24 2dwqA1 ARG 301 HB2 -0.06 0.08 -0.03 -0.04 1.90 1.86 2dwqA1 ARG 301 HB3 -0.08 0.19 0.08 -0.04 1.80 1.95 2dwqA1 ARG 301 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.56 2dwqA1 ARG 301 HG3 -0.04 -0.10 0.11 -0.04 1.67 1.59 2dwqA1 ARG 301 HD2 -0.05 0.00 -0.00 -0.04 3.22 3.13 2dwqA1 ARG 301 HD3 -0.06 0.11 0.01 -0.04 3.22 3.24 2dwqA1 ARG 302 H -0.07 0.56 0.35 -0.55 8.46 8.75 2dwqA1 ARG 302 HA -0.03 -0.06 0.29 -0.75 4.34 3.79 2dwqA1 ARG 302 HB2 -0.03 0.00 0.10 -0.04 1.90 1.92 2dwqA1 ARG 302 HB3 -0.04 0.12 0.19 -0.04 1.80 2.02 2dwqA1 ARG 302 HG2 -0.03 0.02 -0.29 -0.04 1.67 1.32 2dwqA1 ARG 302 HG3 -0.02 -0.07 0.03 -0.04 1.67 1.57 2dwqA1 ARG 302 HD2 -0.02 0.07 0.00 -0.04 3.22 3.23 2dwqA1 ARG 302 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 2dwqA1 GLY 303 H -0.06 0.16 0.13 -0.55 8.43 8.11 2dwqA1 GLY 303 HA2 -0.06 -0.05 0.32 -0.51 4.01 3.71 2dwqA1 GLY 303 HA3 -0.05 0.18 0.70 -0.51 4.01 4.33 2dwqA1 THR 304 H -0.06 0.65 -0.17 -0.55 8.28 8.16 2dwqA1 THR 304 HA -0.08 0.01 0.42 -0.75 4.39 3.98 2dwqA1 THR 304 HB -0.05 -0.05 -0.11 -0.04 4.32 4.07 2dwqA1 THR 304 HG23 -0.09 0.00 -0.20 -0.04 1.22 0.90 2dwqA1 LYS 305 H -0.13 0.06 0.18 -0.55 8.42 7.98 2dwqA1 LYS 305 HA -0.20 0.27 0.85 -0.75 4.32 4.50 2dwqA1 LYS 305 HB2 -0.13 -0.09 0.14 -0.04 1.87 1.75 2dwqA1 LYS 305 HB3 -0.16 0.14 0.06 -0.04 1.79 1.79 2dwqA1 LYS 305 HG2 -0.11 0.01 -0.35 -0.04 1.46 0.97 2dwqA1 LYS 305 HG3 -0.10 0.13 -0.14 -0.04 1.46 1.31 2dwqA1 LYS 305 HD2 -0.07 -0.03 0.02 -0.04 1.69 1.56 2dwqA1 LYS 305 HD3 -0.07 0.01 0.07 -0.04 1.68 1.65 2dwqA1 LYS 305 HE2 -0.05 0.09 -0.01 -0.04 2.99 2.98 2dwqA1 LYS 305 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 2dwqA1 ALA 306 H -0.17 0.96 0.27 -0.55 8.40 8.91 2dwqA1 ALA 306 HA -0.18 -0.05 0.16 -0.75 4.34 3.52 2dwqA1 ALA 306 HB3 0.06 -0.00 -0.08 -0.04 1.41 1.35 2dwqA1 PRO 307 HA -0.62 0.11 0.64 -0.51 4.44 4.06 2dwqA1 PRO 307 HB2 -0.35 0.02 0.04 -0.04 2.28 1.94 2dwqA1 PRO 307 HB3 -0.64 0.12 0.10 -0.04 2.02 1.56 2dwqA1 PRO 307 HG2 -0.49 0.06 0.10 -0.04 2.03 1.67 2dwqA1 PRO 307 HG3 -2.21 -0.03 -0.09 -0.04 2.03 -0.33 2dwqA1 PRO 307 HD2 -0.34 0.06 0.02 -0.04 3.68 3.38 2dwqA1 PRO 307 HD3 -0.45 0.13 0.01 -0.04 3.65 3.30 2dwqA1 ARG 308 H -0.23 0.23 -0.00 -0.55 8.46 7.91 2dwqA1 ARG 308 HA -0.12 0.05 0.39 -0.75 4.34 3.90 2dwqA1 ARG 308 HB2 -0.11 0.00 0.14 -0.04 1.90 1.89 2dwqA1 ARG 308 HB3 -0.11 -0.02 0.05 -0.04 1.80 1.68 2dwqA1 ARG 308 HG2 -0.06 0.00 -0.02 -0.04 1.67 1.55 2dwqA1 ARG 308 HG3 -0.07 0.00 0.06 -0.04 1.67 1.62 2dwqA1 ARG 308 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.08 2dwqA1 ARG 308 HD3 -0.05 0.04 -0.01 -0.04 3.22 3.16 2dwqA1 ALA 309 H -0.21 0.48 -0.46 -0.55 8.40 7.67 2dwqA1 ALA 309 HA -0.06 0.05 0.27 -0.75 4.34 3.85 2dwqA1 ALA 309 HB3 -0.53 0.04 -0.18 -0.04 1.41 0.70 2dwqA1 ALA 310 H -0.25 0.46 -0.15 -0.55 8.40 7.91 2dwqA1 ALA 310 HA -0.22 -0.06 0.26 -0.75 4.34 3.56 2dwqA1 ALA 310 HB3 -0.04 0.01 -0.08 -0.04 1.41 1.25 2dwqA1 GLY 311 H -0.14 0.21 -1.13 -0.55 8.43 6.81 2dwqA1 GLY 311 HA2 -0.10 -0.15 0.26 -0.51 4.01 3.51 2dwqA1 GLY 311 HA3 -0.09 0.12 0.28 -0.51 4.01 3.81 2dwqA1 GLU 312 H -0.06 0.34 -0.16 -0.55 8.60 8.17 2dwqA1 GLU 312 HA 0.00 -0.00 0.29 -0.75 4.29 3.82 2dwqA1 GLU 312 HB2 -0.09 -0.06 0.07 -0.04 2.09 1.97 2dwqA1 GLU 312 HB3 0.25 -0.05 -0.01 -0.04 1.99 2.14 2dwqA1 GLU 312 HG2 0.06 0.07 0.13 -0.04 2.34 2.56 2dwqA1 GLU 312 HG3 0.24 -0.01 0.02 -0.04 2.34 2.56 2dwqA1 ILE 313 H -0.59 0.17 -0.13 -0.55 8.25 7.15 2dwqA1 ILE 313 HA -0.98 -0.02 0.35 -0.75 4.18 2.78 2dwqA1 ILE 313 HB -0.33 0.04 0.11 -0.04 1.89 1.67 2dwqA1 ILE 313 HG12 -1.71 -0.03 -0.02 -0.04 1.49 -0.31 2dwqA1 ILE 313 HG13 -1.14 0.02 0.03 -0.04 1.21 0.09 2dwqA1 ILE 313 HG23 -0.09 -0.03 -0.10 -0.04 0.93 0.67 2dwqA1 ILE 313 HD13 -0.27 -0.01 -0.05 -0.04 0.88 0.50 2dwqA1 HIS 314 H -0.16 0.55 -0.09 -0.55 8.41 8.17 2dwqA1 HIS 314 HA -0.08 0.17 0.47 -0.75 4.63 4.43 2dwqA1 HIS 314 HB2 -0.10 0.13 -0.15 -0.04 3.26 3.10 2dwqA1 HIS 314 HB3 -0.24 -0.12 -0.08 -0.04 3.20 2.71 2dwqA1 HIS 314 HD2 -0.02 0.09 0.05 -0.04 6.97 7.05 2dwqA1 HIS 314 HE1 -0.07 0.06 0.08 -0.04 7.75 7.79 2dwqA1 SER 315 H -0.48 0.14 0.17 -0.55 8.46 7.74 2dwqA1 SER 315 HA -0.04 0.20 0.65 -0.75 4.49 4.54 2dwqA1 SER 315 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.90 2dwqA1 SER 315 HB3 -0.09 0.14 0.09 -0.04 3.93 4.03 2dwqA1 ASP 316 H 0.49 0.19 0.03 -0.55 8.40 8.56 2dwqA1 ASP 316 HA -0.06 0.06 0.37 -0.75 4.63 4.25 2dwqA1 ASP 316 HB2 -0.65 0.06 -0.06 -0.04 2.71 2.01 2dwqA1 ASP 316 HB3 -0.22 -0.10 0.00 -0.04 2.70 2.34 2dwqA1 MET 317 H -0.24 0.12 -0.82 -0.55 8.47 6.98 2dwqA1 MET 317 HA -0.62 -0.01 0.22 -0.75 4.52 3.35 2dwqA1 MET 317 HB2 -0.20 0.55 -0.11 -0.04 2.15 2.35 2dwqA1 MET 317 HB3 -0.17 -0.05 -0.12 -0.04 2.03 1.65 2dwqA1 MET 317 HG2 -1.40 -0.04 -0.17 -0.04 2.63 0.98 2dwqA1 MET 317 HG3 -0.60 -0.14 -0.18 -0.04 2.56 1.59 2dwqA1 MET 317 HE3 -0.06 -0.01 -0.04 -0.04 2.10 1.95 2dwqA1 GLU 318 H -0.08 0.24 -0.25 -0.55 8.60 7.96 2dwqA1 GLU 318 HA -0.02 0.09 0.51 -0.75 4.29 4.11 2dwqA1 GLU 318 HB2 -0.09 0.12 -0.03 -0.04 2.09 2.05 2dwqA1 GLU 318 HB3 -0.06 0.03 0.14 -0.04 1.99 2.06 2dwqA1 GLU 318 HG2 -0.06 0.00 -0.32 -0.04 2.34 1.93 2dwqA1 GLU 318 HG3 -0.13 -0.12 -0.25 -0.04 2.34 1.80 2dwqA1 ARG 319 H -0.02 0.47 -0.01 -0.55 8.46 8.35 2dwqA1 ARG 319 HA 0.02 0.14 0.43 -0.75 4.34 4.18 2dwqA1 ARG 319 HB2 0.01 0.00 0.09 -0.04 1.90 1.96 2dwqA1 ARG 319 HB3 -0.00 0.01 0.07 -0.04 1.80 1.83 2dwqA1 ARG 319 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 2dwqA1 ARG 319 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 2dwqA1 ARG 319 HD2 0.03 0.10 -0.73 -0.04 3.22 2.57 2dwqA1 ARG 319 HD3 0.02 0.01 -0.10 -0.04 3.22 3.10 2dwqA1 GLY 320 H 0.02 0.56 -0.31 -0.55 8.43 8.15 2dwqA1 GLY 320 HA2 0.08 0.18 0.72 -0.51 4.01 4.49 2dwqA1 GLY 320 HA3 0.14 -0.29 0.41 -0.51 4.01 3.76 2dwqA1 PHE 321 H 0.20 0.39 -0.67 -0.55 8.34 7.71 2dwqA1 PHE 321 HA 0.07 -0.07 0.40 -0.75 4.62 4.26 2dwqA1 PHE 321 HB2 -0.03 0.21 0.23 -0.04 3.15 3.52 2dwqA1 PHE 321 HB3 -0.01 0.02 0.15 -0.04 3.06 3.18 2dwqA1 PHE 321 HD2 -0.02 0.03 -0.17 -0.04 7.28 7.08 2dwqA1 PHE 321 HE2 -0.01 -0.11 -0.29 -0.04 7.38 6.93 2dwqA1 PHE 321 HZ 0.02 0.02 -0.28 -0.04 7.32 7.04 2dwqA1 ILE 322 H -0.30 0.38 0.56 -0.55 8.25 8.34 2dwqA1 ILE 322 HA -0.12 0.08 0.78 -0.75 4.18 4.17 2dwqA1 ILE 322 HB -0.21 0.14 0.20 -0.04 1.89 1.98 2dwqA1 ILE 322 HG12 -0.06 -0.07 -0.05 -0.04 1.49 1.27 2dwqA1 ILE 322 HG13 -0.06 0.11 -0.02 -0.04 1.21 1.19 2dwqA1 ILE 322 HG23 -0.10 -0.04 -0.03 -0.04 0.93 0.73 2dwqA1 ILE 322 HD13 -0.11 -0.03 -0.36 -0.04 0.88 0.34 2dwqA1 ARG 323 H -0.66 0.59 0.38 -0.55 8.46 8.22 2dwqA1 ARG 323 HA -0.84 0.09 0.44 -0.75 4.34 3.27 2dwqA1 ARG 323 HB2 -0.18 -0.08 -0.09 -0.04 1.90 1.51 2dwqA1 ARG 323 HB3 -0.11 0.02 0.13 -0.04 1.80 1.79 2dwqA1 ARG 323 HG2 -0.14 0.52 0.27 -0.04 1.67 2.28 2dwqA1 ARG 323 HG3 -0.13 -0.09 -0.34 -0.04 1.67 1.06 2dwqA1 ARG 323 HD2 -0.05 -0.05 -0.11 -0.04 3.22 2.98 2dwqA1 ARG 323 HD3 -0.02 -0.02 -0.23 -0.04 3.22 2.91 2dwqA1 ALA 324 H 0.01 0.57 0.31 -0.55 8.40 8.75 2dwqA1 ALA 324 HA -0.02 0.21 1.28 -0.75 4.34 5.06 2dwqA1 ALA 324 HB3 0.25 -0.01 -0.12 -0.04 1.41 1.49 2dwqA1 GLU 325 H 0.08 0.88 0.46 -0.55 8.60 9.47 2dwqA1 GLU 325 HA 0.06 0.26 0.75 -0.75 4.29 4.61 2dwqA1 GLU 325 HB2 0.05 0.01 0.20 -0.04 2.09 2.32 2dwqA1 GLU 325 HB3 0.09 -0.02 -0.09 -0.04 1.99 1.93 2dwqA1 GLU 325 HG2 0.04 0.06 -0.07 -0.04 2.34 2.33 2dwqA1 GLU 325 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 2dwqA1 VAL 326 H 0.11 0.64 0.28 -0.55 8.24 8.73 2dwqA1 VAL 326 HA 0.26 0.51 1.03 -0.75 4.13 5.18 2dwqA1 VAL 326 HB -0.08 -0.03 -0.08 -0.04 2.12 1.88 2dwqA1 VAL 326 HG13 0.12 -0.03 -0.17 -0.04 0.97 0.85 2dwqA1 VAL 326 HG23 0.07 0.00 -0.53 -0.04 0.95 0.45 2dwqA1 ILE 327 H 0.23 0.38 0.29 -0.55 8.25 8.60 2dwqA1 ILE 327 HA 0.07 0.14 0.61 -0.75 4.18 4.24 2dwqA1 ILE 327 HB 0.18 0.13 0.05 -0.04 1.89 2.20 2dwqA1 ILE 327 HG12 -0.04 -0.02 -0.32 -0.04 1.49 1.06 2dwqA1 ILE 327 HG13 -0.02 0.13 0.09 -0.04 1.21 1.37 2dwqA1 ILE 327 HG23 0.11 -0.02 -0.17 -0.04 0.93 0.81 2dwqA1 ILE 327 HD13 0.15 -0.04 -0.30 -0.04 0.88 0.65 2dwqA1 PRO 328 HA 0.15 0.07 0.39 -0.51 4.44 4.54 2dwqA1 PRO 328 HB2 -0.26 -0.15 0.05 -0.04 2.28 1.89 2dwqA1 PRO 328 HB3 -0.01 0.11 0.07 -0.04 2.02 2.15 2dwqA1 PRO 328 HG2 -0.21 0.03 0.14 -0.04 2.03 1.95 2dwqA1 PRO 328 HG3 -0.08 0.11 0.08 -0.04 2.03 2.10 2dwqA1 PRO 328 HD2 -0.03 0.22 0.24 -0.04 3.68 4.07 2dwqA1 PRO 328 HD3 0.04 0.13 0.04 -0.04 3.65 3.82 2dwqA1 TRP 329 H 0.42 0.46 0.09 -0.55 7.97 8.39 2dwqA1 TRP 329 HA -0.03 0.08 0.32 -0.75 4.62 4.23 2dwqA1 TRP 329 HB2 -0.18 -0.01 0.01 -0.04 3.23 3.01 2dwqA1 TRP 329 HB3 0.06 0.26 0.15 -0.04 3.23 3.67 2dwqA1 TRP 329 HD1 0.16 0.05 0.12 -0.04 7.22 7.51 2dwqA1 TRP 329 HE1 0.06 0.06 -0.00 -0.04 10.20 10.28 2dwqA1 TRP 329 HE3 -0.08 0.05 -0.24 -0.04 7.59 7.28 2dwqA1 TRP 329 HZ2 0.02 0.04 -0.02 -0.04 7.44 7.43 2dwqA1 TRP 329 HZ3 -0.02 0.03 -0.07 -0.04 7.13 7.02 2dwqA1 TRP 329 HH2 0.00 0.04 -0.05 -0.04 7.19 7.14 2dwqA1 ASP 330 H -2.09 0.06 -0.28 -0.55 8.40 5.53 2dwqA1 ASP 330 HA -1.29 0.06 0.41 -0.75 4.63 3.05 2dwqA1 ASP 330 HB2 -0.65 0.06 -0.02 -0.04 2.71 2.06 2dwqA1 ASP 330 HB3 -1.46 0.01 0.06 -0.04 2.70 1.27 2dwqA1 LYS 331 H -0.47 0.09 -0.09 -0.55 8.42 7.40 2dwqA1 LYS 331 HA -0.39 0.02 0.33 -0.75 4.32 3.53 2dwqA1 LYS 331 HB2 -0.22 0.03 0.00 -0.04 1.87 1.64 2dwqA1 LYS 331 HB3 -0.80 0.05 -0.00 -0.04 1.79 1.00 2dwqA1 LYS 331 HG2 -0.38 -0.08 0.12 -0.04 1.46 1.07 2dwqA1 LYS 331 HG3 -0.54 0.08 0.08 -0.04 1.46 1.04 2dwqA1 LYS 331 HD2 -0.53 -0.13 0.02 -0.04 1.69 1.00 2dwqA1 LYS 331 HD3 -0.52 0.01 0.03 -0.04 1.68 1.17 2dwqA1 LYS 331 HE2 -1.76 0.07 0.02 -0.04 2.99 1.28 2dwqA1 LYS 331 HE3 -1.82 0.00 0.03 -0.04 2.99 1.16 2dwqA1 LEU 332 H -0.13 0.47 -0.28 -0.55 8.37 7.88 2dwqA1 LEU 332 HA -0.04 0.00 0.25 -0.75 4.35 3.81 2dwqA1 LEU 332 HB2 -0.21 -0.01 -0.11 -0.04 1.64 1.27 2dwqA1 LEU 332 HB3 -0.09 0.09 -0.07 -0.04 1.64 1.53 2dwqA1 LEU 332 HG -0.17 0.03 -0.39 -0.04 1.64 1.07 2dwqA1 LEU 332 HD13 -0.58 -0.04 -0.22 -0.04 0.93 0.04 2dwqA1 LEU 332 HD23 -0.25 0.00 -0.15 -0.04 0.89 0.44 2dwqA1 VAL 333 H -0.13 0.47 -0.41 -0.55 8.24 7.63 2dwqA1 VAL 333 HA -0.07 0.03 0.45 -0.75 4.13 3.79 2dwqA1 VAL 333 HB -0.12 0.13 0.23 -0.04 2.12 2.31 2dwqA1 VAL 333 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.75 2dwqA1 VAL 333 HG23 0.14 -0.03 -0.17 -0.04 0.95 0.85 2dwqA1 GLU 334 H -0.08 0.77 0.14 -0.55 8.60 8.88 2dwqA1 GLU 334 HA 0.01 -0.03 0.33 -0.75 4.29 3.84 2dwqA1 GLU 334 HB2 -0.04 -0.09 0.03 -0.04 2.09 1.95 2dwqA1 GLU 334 HB3 0.18 0.05 0.07 -0.04 1.99 2.25 2dwqA1 GLU 334 HG2 0.25 0.04 -0.14 -0.04 2.34 2.45 2dwqA1 GLU 334 HG3 0.07 -0.02 0.07 -0.04 2.34 2.41 2dwqA1 ALA 335 H 0.11 0.40 -0.64 -0.55 8.40 7.73 2dwqA1 ALA 335 HA -0.03 0.11 0.52 -0.75 4.34 4.19 2dwqA1 ALA 335 HB3 0.04 -0.03 -0.06 -0.04 1.41 1.32 2dwqA1 GLY 336 H -0.08 0.41 -0.11 -0.55 8.43 8.10 2dwqA1 GLY 336 HA2 -0.14 0.03 0.36 -0.51 4.01 3.75 2dwqA1 GLY 336 HA3 -0.11 0.09 0.70 -0.51 4.01 4.19 2dwqA1 GLY 337 H -0.16 0.25 -0.13 -0.55 8.43 7.85 2dwqA1 GLY 337 HA2 -0.50 0.12 0.27 -0.51 4.01 3.39 2dwqA1 GLY 337 HA3 -0.18 0.13 0.57 -0.51 4.01 4.01 2dwqA1 TRP 338 H 0.27 0.20 0.10 -0.55 7.97 7.99 2dwqA1 TRP 338 HA 0.12 0.10 0.32 -0.75 4.62 4.41 2dwqA1 TRP 338 HB2 0.08 -0.06 0.20 -0.04 3.23 3.42 2dwqA1 TRP 338 HB3 0.03 0.04 0.01 -0.04 3.23 3.26 2dwqA1 TRP 338 HD1 0.24 -0.02 0.08 -0.04 7.22 7.48 2dwqA1 TRP 338 HE1 -0.09 0.50 0.19 -0.04 10.20 10.75 2dwqA1 TRP 338 HE3 0.08 -0.05 -0.08 -0.04 7.59 7.49 2dwqA1 TRP 338 HZ2 0.13 0.00 -0.06 -0.04 7.44 7.46 2dwqA1 TRP 338 HZ3 0.11 -0.01 -0.21 -0.04 7.13 6.98 2dwqA1 TRP 338 HH2 0.17 0.04 -0.32 -0.04 7.19 7.05 2dwqA1 ALA 339 H 0.27 0.15 0.03 -0.55 8.40 8.30 2dwqA1 ALA 339 HA 0.10 0.05 0.33 -0.75 4.34 4.07 2dwqA1 ALA 339 HB3 0.06 0.03 0.06 -0.04 1.41 1.51 2dwqA1 ARG 340 H 0.01 0.15 -0.36 -0.55 8.46 7.71 2dwqA1 ARG 340 HA -0.07 0.00 0.42 -0.75 4.34 3.93 2dwqA1 ARG 340 HB2 -0.08 0.20 -0.07 -0.04 1.90 1.90 2dwqA1 ARG 340 HB3 -0.11 0.03 0.06 -0.04 1.80 1.73 2dwqA1 ARG 340 HG2 -0.03 -0.16 -0.04 -0.04 1.67 1.40 2dwqA1 ARG 340 HG3 -0.05 -0.01 -0.15 -0.04 1.67 1.43 2dwqA1 ARG 340 HD2 -0.08 0.04 0.03 -0.04 3.22 3.17 2dwqA1 ARG 340 HD3 -0.05 -0.08 -0.02 -0.04 3.22 3.03 2dwqA1 ALA 341 H 0.01 0.53 -0.14 -0.55 8.40 8.25 2dwqA1 ALA 341 HA -0.05 0.04 0.39 -0.75 4.34 3.96 2dwqA1 ALA 341 HB3 0.15 0.05 0.04 -0.04 1.41 1.61 2dwqA1 LYS 342 H 0.09 0.48 -0.28 -0.55 8.42 8.15 2dwqA1 LYS 342 HA 0.09 -0.10 0.55 -0.75 4.32 4.09 2dwqA1 LYS 342 HB2 0.08 0.17 0.16 -0.04 1.87 2.23 2dwqA1 LYS 342 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 2dwqA1 LYS 342 HG2 0.08 0.02 0.02 -0.04 1.46 1.55 2dwqA1 LYS 342 HG3 0.19 -0.07 -0.05 -0.04 1.46 1.49 2dwqA1 LYS 342 HD2 0.23 -0.05 -0.24 -0.04 1.69 1.59 2dwqA1 LYS 342 HD3 0.07 -0.01 -0.06 -0.04 1.68 1.63 2dwqA1 LYS 342 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 2dwqA1 LYS 342 HE3 0.09 0.01 -0.07 -0.04 2.99 2.97 2dwqA1 GLU 343 H -0.06 0.46 0.02 -0.55 8.60 8.47 2dwqA1 GLU 343 HA -0.07 0.03 0.44 -0.75 4.29 3.93 2dwqA1 GLU 343 HB2 -0.13 0.11 0.10 -0.04 2.09 2.13 2dwqA1 GLU 343 HB3 -0.09 -0.04 0.08 -0.04 1.99 1.89 2dwqA1 GLU 343 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.22 2dwqA1 GLU 343 HG3 -0.04 0.30 0.05 -0.04 2.34 2.60 2dwqA1 ARG 344 H -0.31 0.46 -0.34 -0.55 8.46 7.71 2dwqA1 ARG 344 HA -0.46 0.05 0.53 -0.75 4.34 3.71 2dwqA1 ARG 344 HB2 -1.38 0.05 0.07 -0.04 1.90 0.60 2dwqA1 ARG 344 HB3 -2.02 -0.07 0.07 -0.04 1.80 -0.26 2dwqA1 ARG 344 HG2 -0.47 -0.07 -0.08 -0.04 1.67 1.01 2dwqA1 ARG 344 HG3 -0.65 0.05 -0.07 -0.04 1.67 0.96 2dwqA1 ARG 344 HD2 -1.40 -0.04 -0.03 -0.04 3.22 1.71 2dwqA1 ARG 344 HD3 -0.53 -0.03 -0.02 -0.04 3.22 2.61 2dwqA1 GLY 345 H -0.14 0.16 -1.11 -0.55 8.43 6.81 2dwqA1 GLY 345 HA2 0.04 0.08 0.36 -0.51 4.01 3.97 2dwqA1 GLY 345 HA3 0.02 -0.02 0.41 -0.51 4.01 3.91 2dwqA1 TRP 346 H 0.22 0.43 0.09 -0.55 7.97 8.17 2dwqA1 TRP 346 HA 0.01 0.21 0.86 -0.75 4.62 4.94 2dwqA1 TRP 346 HB2 -0.00 0.04 -0.09 -0.04 3.23 3.15 2dwqA1 TRP 346 HB3 -0.01 -0.13 0.07 -0.04 3.23 3.12 2dwqA1 TRP 346 HD1 -0.01 0.24 -0.34 -0.04 7.22 7.07 2dwqA1 TRP 346 HE1 -0.02 -0.02 -0.03 -0.04 10.20 10.09 2dwqA1 TRP 346 HE3 -0.06 -0.04 -0.16 -0.04 7.59 7.30 2dwqA1 TRP 346 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.32 2dwqA1 TRP 346 HZ3 -0.09 0.11 -0.06 -0.04 7.13 7.05 2dwqA1 TRP 346 HH2 -0.06 -0.01 -0.07 -0.04 7.19 7.00 2dwqA1 VAL 347 H 0.22 0.10 -0.06 -0.55 8.24 7.95 2dwqA1 VAL 347 HA 0.22 0.20 0.78 -0.75 4.13 4.58 2dwqA1 VAL 347 HB 0.19 -0.03 0.13 -0.04 2.12 2.37 2dwqA1 VAL 347 HG13 0.27 0.01 -0.21 -0.04 0.97 1.00 2dwqA1 VAL 347 HG23 0.36 -0.02 -0.23 -0.04 0.95 1.03 2dwqA1 ARG 348 H 0.09 0.41 0.20 -0.55 8.46 8.60 2dwqA1 ARG 348 HA 0.04 0.07 0.48 -0.75 4.34 4.17 2dwqA1 ARG 348 HB2 -0.06 -0.04 0.02 -0.04 1.90 1.79 2dwqA1 ARG 348 HB3 -0.04 0.01 0.01 -0.04 1.80 1.75 2dwqA1 ARG 348 HG2 0.03 0.02 -0.07 -0.04 1.67 1.60 2dwqA1 ARG 348 HG3 0.01 0.09 0.07 -0.04 1.67 1.81 2dwqA1 ARG 348 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.14 2dwqA1 ARG 348 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.15 2dwqA1 LEU 349 H 0.00 0.16 0.18 -0.55 8.37 8.16 2dwqA1 LEU 349 HA 0.00 0.19 0.83 -0.75 4.35 4.61 2dwqA1 LEU 349 HB2 -0.00 -0.03 0.18 -0.04 1.64 1.74 2dwqA1 LEU 349 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.57 2dwqA1 LEU 349 HG 0.01 0.01 -0.00 -0.04 1.64 1.61 2dwqA1 LEU 349 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2dwqA1 LEU 349 HD23 0.00 0.02 -0.12 -0.04 0.89 0.74 2dwqA1 GLU 350 H -0.00 0.69 0.30 -0.55 8.60 9.04 2dwqA1 GLU 350 HA -0.01 0.15 0.97 -0.75 4.29 4.65 2dwqA1 GLU 350 HB2 -0.05 0.06 0.02 -0.04 2.09 2.08 2dwqA1 GLU 350 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.89 2dwqA1 GLU 350 HG2 -0.29 -0.00 -0.42 -0.04 2.34 1.58 2dwqA1 GLU 350 HG3 -1.18 -0.02 -0.16 -0.04 2.34 0.94 2dwqA1 GLY 351 H 0.12 0.13 0.15 -0.55 8.43 8.28 2dwqA1 GLY 351 HA2 0.24 0.27 0.76 -0.51 4.01 4.78 2dwqA1 GLY 351 HA3 0.13 0.05 0.32 -0.51 4.01 4.01 2dwqA1 LYS 352 H 0.31 0.28 0.14 -0.55 8.42 8.59 2dwqA1 LYS 352 HA -0.10 0.06 0.32 -0.75 4.32 3.85 2dwqA1 LYS 352 HB2 0.10 -0.04 0.12 -0.04 1.87 2.01 2dwqA1 LYS 352 HB3 0.02 0.02 -0.06 -0.04 1.79 1.73 2dwqA1 LYS 352 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 2dwqA1 LYS 352 HG3 0.28 0.09 0.09 -0.04 1.46 1.88 2dwqA1 LYS 352 HD2 0.10 -0.02 0.07 -0.04 1.69 1.80 2dwqA1 LYS 352 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 2dwqA1 LYS 352 HE2 0.07 -0.04 0.04 -0.04 2.99 3.01 2dwqA1 LYS 352 HE3 0.07 -0.03 0.04 -0.04 2.99 3.03 2dwqA1 ASP 353 H 0.07 -0.02 -0.55 -0.55 8.40 7.34 2dwqA1 ASP 353 HA -0.05 0.35 1.41 -0.75 4.63 5.59 2dwqA1 ASP 353 HB2 -0.01 0.02 0.17 -0.04 2.71 2.84 2dwqA1 ASP 353 HB3 -0.01 0.02 -0.09 -0.04 2.70 2.58 2dwqA1 TYR 354 H 0.11 0.57 -0.03 -0.55 8.29 8.39 2dwqA1 TYR 354 HA 0.00 0.09 0.66 -0.75 4.56 4.56 2dwqA1 TYR 354 HB2 0.04 -0.09 0.07 -0.04 3.06 3.04 2dwqA1 TYR 354 HB3 0.02 -0.01 0.03 -0.04 2.98 2.98 2dwqA1 TYR 354 HD2 0.01 -0.02 -0.11 -0.04 7.15 7.00 2dwqA1 TYR 354 HE2 0.03 -0.02 -0.15 -0.04 6.85 6.66 2dwqA1 GLU 355 H -0.35 0.16 0.12 -0.55 8.60 7.98 2dwqA1 GLU 355 HA -0.34 0.24 0.75 -0.75 4.29 4.19 2dwqA1 GLU 355 HB2 -0.19 -0.08 0.18 -0.04 2.09 1.96 2dwqA1 GLU 355 HB3 -0.20 0.04 0.05 -0.04 1.99 1.84 2dwqA1 GLU 355 HG2 -0.14 0.22 -0.12 -0.04 2.34 2.26 2dwqA1 GLU 355 HG3 -0.11 -0.02 -0.06 -0.04 2.34 2.10 2dwqA1 VAL 356 H -0.40 0.20 0.02 -0.55 8.24 7.52 2dwqA1 VAL 356 HA -0.19 -0.07 0.16 -0.75 4.13 3.27 2dwqA1 VAL 356 HB -0.09 0.04 -0.21 -0.04 2.12 1.81 2dwqA1 VAL 356 HG13 0.05 0.01 -0.29 -0.04 0.97 0.70 2dwqA1 VAL 356 HG23 -0.23 -0.01 -0.27 -0.04 0.95 0.40 2dwqA1 GLN 357 H 0.16 0.05 0.10 -0.55 8.47 8.23 2dwqA1 GLN 357 HA 0.04 0.23 0.99 -0.75 4.36 4.87 2dwqA1 GLN 357 HB2 0.20 -0.10 0.07 -0.04 2.15 2.28 2dwqA1 GLN 357 HB3 0.13 0.04 0.05 -0.04 2.02 2.20 2dwqA1 GLN 357 HG2 0.05 -0.02 0.04 -0.04 2.40 2.43 2dwqA1 GLN 357 HG3 0.01 0.32 -0.24 -0.04 2.39 2.43 2dwqA1 GLN 357 HE21 0.21 -0.03 -0.03 -0.04 6.97 7.08 2dwqA1 GLN 357 HE22 0.41 0.03 -0.07 -0.04 7.69 8.03 2dwqA1 ASP 358 H 0.09 0.14 0.17 -0.55 8.40 8.25 2dwqA1 ASP 358 HA 0.11 0.13 0.47 -0.75 4.63 4.60 2dwqA1 ASP 358 HB2 0.09 0.07 0.19 -0.04 2.71 3.03 2dwqA1 ASP 358 HB3 0.12 -0.01 0.12 -0.04 2.70 2.89 2dwqA1 GLY 359 H 0.12 0.25 0.21 -0.55 8.43 8.47 2dwqA1 GLY 359 HA2 0.45 -0.07 0.39 -0.51 4.01 4.27 2dwqA1 GLY 359 HA3 0.54 0.06 0.64 -0.51 4.01 4.74 2dwqA1 ASP 360 H 0.28 0.53 -0.62 -0.55 8.40 8.04 2dwqA1 ASP 360 HA 0.29 -0.12 0.26 -0.75 4.63 4.31 2dwqA1 ASP 360 HB2 0.27 0.44 0.18 -0.04 2.71 3.55 2dwqA1 ASP 360 HB3 0.29 -0.01 -0.15 -0.04 2.70 2.79 2dwqA1 VAL 361 H 0.30 0.16 0.16 -0.55 8.24 8.31 2dwqA1 VAL 361 HA 0.51 0.27 1.07 -0.75 4.13 5.22 2dwqA1 VAL 361 HB 0.23 0.01 0.13 -0.04 2.12 2.45 2dwqA1 VAL 361 HG13 0.33 0.00 -0.09 -0.04 0.97 1.16 2dwqA1 VAL 361 HG23 0.30 -0.04 -0.04 -0.04 0.95 1.14 2dwqA1 ILE 362 H 0.48 0.61 0.31 -0.55 8.25 9.10 2dwqA1 ILE 362 HA 0.33 0.39 1.34 -0.75 4.18 5.49 2dwqA1 ILE 362 HB 0.19 0.03 -0.09 -0.04 1.89 1.98 2dwqA1 ILE 362 HG12 0.13 0.06 -0.19 -0.04 1.49 1.45 2dwqA1 ILE 362 HG13 0.21 -0.08 -0.60 -0.04 1.21 0.70 2dwqA1 ILE 362 HG23 0.02 -0.02 -0.39 -0.04 0.93 0.50 2dwqA1 ILE 362 HD13 -0.15 -0.01 -0.24 -0.04 0.88 0.45 2dwqA1 TYR 363 H 0.21 0.77 0.34 -0.55 8.29 9.06 2dwqA1 TYR 363 HA -0.00 0.15 0.92 -0.75 4.56 4.87 2dwqA1 TYR 363 HB2 -0.53 0.01 0.01 -0.04 3.06 2.51 2dwqA1 TYR 363 HB3 -0.29 -0.06 0.16 -0.04 2.98 2.75 2dwqA1 TYR 363 HD2 -0.17 -0.03 -0.10 -0.04 7.15 6.81 2dwqA1 TYR 363 HE2 -0.13 -0.02 -0.05 -0.04 6.85 6.61 2dwqA1 VAL 364 H -0.53 0.18 0.11 -0.55 8.24 7.45 2dwqA1 VAL 364 HA -0.10 0.19 0.99 -0.75 4.13 4.45 2dwqA1 VAL 364 HB -0.08 -0.02 0.05 -0.04 2.12 2.03 2dwqA1 VAL 364 HG13 0.11 -0.00 -0.33 -0.04 0.97 0.70 2dwqA1 VAL 364 HG23 0.04 -0.00 -0.18 -0.04 0.95 0.77 2dwqA1 LEU 365 H -0.21 1.04 0.43 -0.55 8.37 9.08 2dwqA1 LEU 365 HA -0.22 0.12 0.80 -0.75 4.35 4.30 2dwqA1 LEU 365 HB2 -0.19 -0.10 0.28 -0.04 1.64 1.58 2dwqA1 LEU 365 HB3 -0.13 0.03 0.09 -0.04 1.64 1.58 2dwqA1 LEU 365 HG -0.05 0.04 -0.06 -0.04 1.64 1.52 2dwqA1 LEU 365 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2dwqA1 LEU 365 HD23 0.11 0.01 -0.17 -0.04 0.89 0.80 2dwqA1 PHE 366 H -0.43 0.22 0.08 -0.55 8.34 7.65 2dwqA1 PHE 366 HA -0.15 0.14 0.96 -0.75 4.62 4.82 2dwqA1 PHE 366 HB2 -0.04 -0.06 -0.24 -0.04 3.15 2.76 2dwqA1 PHE 366 HB3 -0.08 -0.00 -0.22 -0.04 3.06 2.72 2dwqA1 PHE 366 HD2 -0.11 -0.08 -0.29 -0.04 7.28 6.75 2dwqA1 PHE 366 HE2 -0.12 0.05 -0.20 -0.04 7.38 7.08 2dwqA1 PHE 366 HZ -0.12 0.02 -0.13 -0.04 7.32 7.05 2dwqA1 ASN 367 H 0.29 0.11 0.21 -0.55 8.53 8.59 2dwqA1 ASN 367 HA -0.10 0.28 1.04 -0.75 4.76 5.22 2dwqA1 ASN 367 HB2 0.02 0.09 0.02 -0.04 2.88 2.96 2dwqA1 ASN 367 HB3 0.07 -0.11 0.17 -0.04 2.79 2.88 2dwqA1 ASN 367 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 2dwqA1 ASN 367 HD22 0.01 0.03 -0.03 -0.04 7.74 7.70 2dwqA1 ALA 368 H 0.19 0.05 0.06 -0.55 8.40 8.15 2dwqA1 ALA 368 HA 0.11 0.27 0.59 -0.75 4.34 4.55 2dwqA1 ALA 368 HB3 0.04 0.03 -0.04 -0.04 1.41 1.40