============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 15 0.900 41.622 10.778 -9.744 -99.200 -91.000 PHE 24 1.000 37.233 -6.351 -7.407 -99.200 -91.000 PHE 25 1.000 40.610 -3.735 -0.136 -99.200 -91.000 TYR 29 0.840 42.519 -8.398 2.705 -99.200 -91.000 TYR 37 0.840 50.715 -9.445 -4.499 -99.200 -91.000 TYR 46 0.840 49.841 6.952 6.962 -99.200 -91.000 PHE 47 1.000 52.114 8.571 2.268 -99.200 -91.000 HIS 78 0.900 35.775 0.741 20.736 -99.200 -91.000 HIS 111 0.900 49.021 -2.700 29.454 -99.200 -91.000 PHE 125 1.000 29.259 -13.255 34.846 -99.200 -91.000 HIS 126 0.900 26.846 -19.277 33.177 -99.200 -91.000 PHE 134 1.000 22.738 -10.500 24.657 -99.200 -91.000 TYR 160 0.840 44.368 -3.733 14.410 -99.200 -91.000 PHE 201 1.000 45.313 4.278 17.670 -99.200 -91.000 HIS 212 0.900 34.228 16.613 15.936 -99.200 -91.000 PHE 298 1.000 28.278 -5.713 39.205 -99.200 -91.000 PHE 301 1.000 25.864 -8.659 34.435 -99.200 -91.000 HIS 314 0.900 28.189 -9.295 53.054 -99.200 -91.000 TYR 323 0.840 53.369 -13.492 49.595 -99.200 -91.000 TYR 327 0.840 57.113 1.911 43.913 -99.200 -91.000 TYR 334 0.840 52.301 19.210 45.773 -99.200 -91.000 HIS 385 0.900 46.242 -5.521 46.349 -99.200 -91.000 HIS 407 0.900 50.279 22.742 42.564 -99.200 -91.000 HIS 415 0.900 41.453 16.715 27.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5qA1 SER -2 HA 0.03 -0.08 0.20 -0.75 4.49 3.89 3h5qA1 SER -2 HB2 0.04 -0.09 0.06 -0.04 3.95 3.92 3h5qA1 SER -2 HB3 0.02 0.00 0.05 -0.04 3.93 3.97 3h5qA1 ASN -1 H 0.09 0.06 0.09 -0.55 8.53 8.22 3h5qA1 ASN -1 HA 0.32 0.08 0.43 -0.75 4.76 4.82 3h5qA1 ASN -1 HB2 0.10 -0.08 0.13 -0.04 2.88 2.99 3h5qA1 ASN -1 HB3 0.15 0.10 -0.04 -0.04 2.79 2.96 3h5qA1 ASN -1 HD21 0.07 -0.02 0.02 -0.04 7.03 7.06 3h5qA1 ASN -1 HD22 0.06 0.04 0.05 -0.04 7.74 7.84 3h5qA1 ALA 0 H 0.08 -0.03 -0.21 -0.55 8.40 7.70 3h5qA1 ALA 0 HA 0.10 0.07 0.17 -0.75 4.34 3.92 3h5qA1 ALA 0 HB3 0.07 -0.01 0.08 -0.04 1.41 1.51 3h5qA1 ARG 2 HA -0.08 -0.14 0.18 -0.75 4.34 3.55 3h5qA1 ARG 2 HB2 -0.21 0.15 0.06 -0.04 1.90 1.85 3h5qA1 ARG 2 HB3 -0.59 -0.12 0.06 -0.04 1.80 1.10 3h5qA1 ARG 2 HG2 -0.22 -0.13 0.03 -0.04 1.67 1.32 3h5qA1 ARG 2 HG3 -0.12 0.28 0.07 -0.04 1.67 1.87 3h5qA1 ARG 2 HD2 -0.19 -0.03 -0.07 -0.04 3.22 2.88 3h5qA1 ARG 2 HD3 -0.36 -0.01 -0.12 -0.04 3.22 2.69 3h5qA1 ILE 4 HA 0.04 -0.07 0.34 -0.75 4.18 3.74 3h5qA1 ILE 4 HB 0.04 0.01 -0.03 -0.04 1.89 1.87 3h5qA1 ILE 4 HG12 0.06 -0.07 0.09 -0.04 1.49 1.53 3h5qA1 ILE 4 HG13 0.07 0.31 0.19 -0.04 1.21 1.74 3h5qA1 ILE 4 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.77 3h5qA1 ILE 4 HD13 0.05 -0.03 0.01 -0.04 0.88 0.86 3h5qA1 ASP 5 H 0.03 0.30 -0.92 -0.55 8.40 7.26 3h5qA1 ASP 5 HA 0.02 -0.02 0.29 -0.75 4.63 4.16 3h5qA1 ASP 5 HB2 -0.01 0.18 0.10 -0.04 2.71 2.94 3h5qA1 ASP 5 HB3 -0.00 -0.06 0.03 -0.04 2.70 2.62 3h5qA1 ILE 6 H 0.04 0.59 0.29 -0.55 8.25 8.62 3h5qA1 ILE 6 HA 0.02 -0.01 0.40 -0.75 4.18 3.84 3h5qA1 ILE 6 HB 0.07 0.07 0.02 -0.04 1.89 2.00 3h5qA1 ILE 6 HG12 0.06 -0.14 0.03 -0.04 1.49 1.40 3h5qA1 ILE 6 HG13 0.03 0.07 0.08 -0.04 1.21 1.36 3h5qA1 ILE 6 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.66 3h5qA1 ILE 6 HD13 0.25 0.01 0.01 -0.04 0.88 1.12 3h5qA1 ILE 7 H 0.00 0.18 -0.20 -0.55 8.25 7.68 3h5qA1 ILE 7 HA -0.05 0.07 0.41 -0.75 4.18 3.86 3h5qA1 ILE 7 HB 0.01 0.11 0.13 -0.04 1.89 2.09 3h5qA1 ILE 7 HG12 -0.08 0.01 -0.01 -0.04 1.49 1.38 3h5qA1 ILE 7 HG13 -0.05 -0.06 -0.01 -0.04 1.21 1.06 3h5qA1 ILE 7 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 3h5qA1 ILE 7 HD13 0.01 -0.00 0.06 -0.04 0.88 0.90 3h5qA1 GLU 8 H 0.01 0.60 -0.12 -0.55 8.60 8.54 3h5qA1 GLU 8 HA 0.01 0.02 0.33 -0.75 4.29 3.89 3h5qA1 GLU 8 HB2 0.02 0.08 0.09 -0.04 2.09 2.24 3h5qA1 GLU 8 HB3 0.02 -0.06 0.00 -0.04 1.99 1.91 3h5qA1 GLU 8 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 3h5qA1 GLU 8 HG3 0.01 0.14 0.04 -0.04 2.34 2.49 3h5qA1 LYS 9 H 0.03 0.48 -0.26 -0.55 8.42 8.11 3h5qA1 LYS 9 HA 0.16 -0.03 0.32 -0.75 4.32 4.01 3h5qA1 LYS 9 HB2 0.05 0.12 0.12 -0.04 1.87 2.12 3h5qA1 LYS 9 HB3 0.05 0.09 0.13 -0.04 1.79 2.02 3h5qA1 LYS 9 HG2 0.11 0.05 -0.32 -0.04 1.46 1.26 3h5qA1 LYS 9 HG3 0.12 -0.07 -0.04 -0.04 1.46 1.42 3h5qA1 LYS 9 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.58 3h5qA1 LYS 9 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 3h5qA1 LYS 9 HE2 0.03 0.27 -0.09 -0.04 2.99 3.16 3h5qA1 LYS 9 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.83 3h5qA1 LYS 10 H 0.01 0.55 -0.11 -0.55 8.42 8.32 3h5qA1 LYS 10 HA 0.01 0.22 0.47 -0.75 4.32 4.26 3h5qA1 LYS 10 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.80 3h5qA1 LYS 10 HB3 -0.02 0.07 0.12 -0.04 1.79 1.91 3h5qA1 LYS 10 HG2 -0.02 -0.05 -0.14 -0.04 1.46 1.22 3h5qA1 LYS 10 HG3 0.00 0.01 -0.44 -0.04 1.46 1.00 3h5qA1 LYS 10 HD2 0.01 0.07 -0.17 -0.04 1.69 1.56 3h5qA1 LYS 10 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 3h5qA1 LYS 10 HE2 0.02 -0.06 0.02 -0.04 2.99 2.92 3h5qA1 LYS 10 HE3 0.01 -0.11 -0.04 -0.04 2.99 2.80 3h5qA1 ARG 11 H -0.01 0.57 -0.10 -0.55 8.46 8.37 3h5qA1 ARG 11 HA -0.00 0.02 0.38 -0.75 4.34 3.99 3h5qA1 ARG 11 HB2 -0.01 0.09 0.11 -0.04 1.90 2.05 3h5qA1 ARG 11 HB3 -0.01 0.07 0.15 -0.04 1.80 1.97 3h5qA1 ARG 11 HG2 -0.04 -0.02 -0.14 -0.04 1.67 1.44 3h5qA1 ARG 11 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.64 3h5qA1 ARG 11 HD2 -0.03 -0.07 -0.03 -0.04 3.22 3.05 3h5qA1 ARG 11 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 3h5qA1 ASP 12 H -0.04 0.50 -0.37 -0.55 8.40 7.95 3h5qA1 ASP 12 HA -0.10 0.01 0.53 -0.75 4.63 4.32 3h5qA1 ASP 12 HB2 -0.06 0.13 0.12 -0.04 2.71 2.86 3h5qA1 ASP 12 HB3 -0.20 -0.12 0.15 -0.04 2.70 2.48 3h5qA1 GLY 13 H -0.11 0.66 -0.55 -0.55 8.43 7.88 3h5qA1 GLY 13 HA2 -0.07 0.10 0.30 -0.51 4.01 3.83 3h5qA1 GLY 13 HA3 -0.16 -0.03 0.39 -0.51 4.01 3.70 3h5qA1 HIS 14 H -0.15 0.55 -0.02 -0.55 8.41 8.25 3h5qA1 HIS 14 HA 0.00 0.08 0.66 -0.75 4.63 4.61 3h5qA1 HIS 14 HB2 0.00 -0.01 -0.11 -0.04 3.26 3.10 3h5qA1 HIS 14 HB3 0.00 -0.10 0.03 -0.04 3.20 3.10 3h5qA1 HIS 14 HD2 -0.00 -0.03 0.00 -0.04 6.97 6.90 3h5qA1 HIS 14 HE1 -0.00 -0.07 -0.02 -0.04 7.75 7.62 3h5qA1 THR 15 H 0.11 0.04 0.13 -0.55 8.28 8.01 3h5qA1 THR 15 HA 0.04 0.20 0.60 -0.75 4.39 4.48 3h5qA1 THR 15 HB 0.03 0.03 0.03 -0.04 4.32 4.36 3h5qA1 THR 15 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 3h5qA1 LEU 16 H 0.04 0.18 0.15 -0.55 8.37 8.19 3h5qA1 LEU 16 HA 0.04 0.07 0.59 -0.75 4.35 4.30 3h5qA1 LEU 16 HB2 0.04 0.02 0.03 -0.04 1.64 1.68 3h5qA1 LEU 16 HB3 0.05 -0.07 0.02 -0.04 1.64 1.61 3h5qA1 LEU 16 HG 0.02 0.11 -0.02 -0.04 1.64 1.71 3h5qA1 LEU 16 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 3h5qA1 LEU 16 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 3h5qA1 THR 17 H 0.03 0.09 0.16 -0.55 8.28 8.01 3h5qA1 THR 17 HA 0.03 0.19 0.61 -0.75 4.39 4.46 3h5qA1 THR 17 HB 0.02 -0.04 0.14 -0.04 4.32 4.40 3h5qA1 THR 17 HG23 0.01 0.05 0.03 -0.04 1.22 1.28 3h5qA1 THR 18 H 0.03 0.19 0.14 -0.55 8.28 8.09 3h5qA1 THR 18 HA 0.05 0.18 0.48 -0.75 4.39 4.34 3h5qA1 THR 18 HB 0.03 -0.07 0.12 -0.04 4.32 4.36 3h5qA1 THR 18 HG23 0.04 0.04 -0.07 -0.04 1.22 1.18 3h5qA1 GLU 19 H 0.04 0.06 -0.14 -0.55 8.60 8.01 3h5qA1 GLU 19 HA 0.07 0.14 0.36 -0.75 4.29 4.10 3h5qA1 GLU 19 HB2 0.03 -0.06 0.04 -0.04 2.09 2.06 3h5qA1 GLU 19 HB3 0.04 0.06 -0.07 -0.04 1.99 1.98 3h5qA1 GLU 19 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 3h5qA1 GLU 19 HG3 0.03 -0.04 0.03 -0.04 2.34 2.31 3h5qA1 GLU 20 H 0.06 0.00 -0.28 -0.55 8.60 7.84 3h5qA1 GLU 20 HA 0.15 0.08 0.49 -0.75 4.29 4.25 3h5qA1 GLU 20 HB2 0.07 -0.00 0.15 -0.04 2.09 2.26 3h5qA1 GLU 20 HB3 0.09 0.07 -0.00 -0.04 1.99 2.11 3h5qA1 GLU 20 HG2 0.02 0.09 0.04 -0.04 2.34 2.45 3h5qA1 GLU 20 HG3 0.02 -0.08 0.02 -0.04 2.34 2.26 3h5qA1 ILE 21 H 0.11 0.50 -0.20 -0.55 8.25 8.11 3h5qA1 ILE 21 HA 0.21 0.02 0.41 -0.75 4.18 4.07 3h5qA1 ILE 21 HB 0.09 0.08 0.05 -0.04 1.89 2.07 3h5qA1 ILE 21 HG12 0.10 -0.00 -0.07 -0.04 1.49 1.48 3h5qA1 ILE 21 HG13 0.09 -0.08 -0.08 -0.04 1.21 1.09 3h5qA1 ILE 21 HG23 0.13 0.02 -0.26 -0.04 0.93 0.77 3h5qA1 ILE 21 HD13 0.06 0.02 -0.11 -0.04 0.88 0.80 3h5qA1 ASN 22 H 0.10 0.61 -0.03 -0.55 8.53 8.67 3h5qA1 ASN 22 HA 0.05 0.10 0.48 -0.75 4.76 4.63 3h5qA1 ASN 22 HB2 0.09 0.01 0.11 -0.04 2.88 3.04 3h5qA1 ASN 22 HB3 0.06 -0.04 -0.02 -0.04 2.79 2.74 3h5qA1 ASN 22 HD21 0.04 -0.00 -0.06 -0.04 7.03 6.97 3h5qA1 ASN 22 HD22 0.05 -0.10 -0.06 -0.04 7.74 7.59 3h5qA1 PHE 23 H 0.25 0.52 -0.27 -0.55 8.34 8.29 3h5qA1 PHE 23 HA 0.04 -0.01 0.44 -0.75 4.62 4.34 3h5qA1 PHE 23 HB2 0.04 -0.04 0.09 -0.04 3.15 3.20 3h5qA1 PHE 23 HB3 0.07 0.11 0.20 -0.04 3.06 3.39 3h5qA1 PHE 23 HD2 0.06 0.01 -0.04 -0.04 7.28 7.28 3h5qA1 PHE 23 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.31 3h5qA1 PHE 23 HZ 0.04 0.11 0.03 -0.04 7.32 7.46 3h5qA1 PHE 24 H 0.29 0.55 -0.16 -0.55 8.34 8.46 3h5qA1 PHE 24 HA -0.25 -0.01 0.35 -0.75 4.62 3.96 3h5qA1 PHE 24 HB2 0.05 -0.04 0.04 -0.04 3.15 3.16 3h5qA1 PHE 24 HB3 0.03 0.15 0.18 -0.04 3.06 3.39 3h5qA1 PHE 24 HD2 -0.05 0.01 -0.05 -0.04 7.28 7.15 3h5qA1 PHE 24 HE2 -0.22 -0.02 -0.09 -0.04 7.38 7.01 3h5qA1 PHE 24 HZ -0.33 0.00 -0.07 -0.04 7.32 6.88 3h5qA1 ILE 25 H -0.09 0.62 -0.05 -0.55 8.25 8.17 3h5qA1 ILE 25 HA -0.61 -0.01 0.24 -0.75 4.18 3.05 3h5qA1 ILE 25 HB -0.08 0.08 0.17 -0.04 1.89 2.02 3h5qA1 ILE 25 HG12 -0.04 0.04 0.04 -0.04 1.49 1.48 3h5qA1 ILE 25 HG13 -0.02 0.16 -0.01 -0.04 1.21 1.30 3h5qA1 ILE 25 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 3h5qA1 ILE 25 HD13 -0.28 -0.03 -0.07 -0.04 0.88 0.46 3h5qA1 GLY 26 H -0.11 0.64 -0.10 -0.55 8.43 8.31 3h5qA1 GLY 26 HA2 -0.09 0.04 0.39 -0.51 4.01 3.83 3h5qA1 GLY 26 HA3 -0.08 0.08 0.32 -0.51 4.01 3.81 3h5qA1 GLY 27 H -0.28 0.61 -0.24 -0.55 8.43 7.97 3h5qA1 GLY 27 HA2 -0.16 -0.03 0.37 -0.51 4.01 3.67 3h5qA1 GLY 27 HA3 -0.35 0.12 0.25 -0.51 4.01 3.52 3h5qA1 TYR 28 H -0.18 0.78 -0.07 -0.55 8.29 8.26 3h5qA1 TYR 28 HA -0.14 0.03 0.49 -0.75 4.56 4.18 3h5qA1 TYR 28 HB2 -0.41 0.00 0.08 -0.04 3.06 2.69 3h5qA1 TYR 28 HB3 -0.51 0.11 0.17 -0.04 2.98 2.70 3h5qA1 TYR 28 HD2 -0.17 0.13 -0.02 -0.04 7.15 7.05 3h5qA1 TYR 28 HE2 -0.02 -0.08 -0.11 -0.04 6.85 6.60 3h5qA1 VAL 29 H -0.17 0.68 -0.08 -0.55 8.24 8.12 3h5qA1 VAL 29 HA -0.35 -0.01 0.20 -0.75 4.13 3.21 3h5qA1 VAL 29 HB -0.15 0.14 0.15 -0.04 2.12 2.22 3h5qA1 VAL 29 HG13 -0.10 0.04 0.01 -0.04 0.97 0.88 3h5qA1 VAL 29 HG23 -0.14 -0.04 -0.09 -0.04 0.95 0.64 3h5qA1 LYS 30 H -0.13 0.37 -0.32 -0.55 8.42 7.78 3h5qA1 LYS 30 HA -0.09 0.06 0.43 -0.75 4.32 3.96 3h5qA1 LYS 30 HB2 -0.08 0.04 0.15 -0.04 1.87 1.94 3h5qA1 LYS 30 HB3 -0.05 -0.10 0.06 -0.04 1.79 1.66 3h5qA1 LYS 30 HG2 -0.06 -0.04 0.04 -0.04 1.46 1.36 3h5qA1 LYS 30 HG3 -0.07 0.26 0.11 -0.04 1.46 1.71 3h5qA1 LYS 30 HD2 -0.03 -0.07 0.01 -0.04 1.69 1.56 3h5qA1 LYS 30 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 3h5qA1 LYS 30 HE2 -0.06 0.14 -0.18 -0.04 2.99 2.85 3h5qA1 LYS 30 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.82 3h5qA1 GLY 31 H -0.14 0.48 -0.34 -0.55 8.43 7.89 3h5qA1 GLY 31 HA2 -0.09 0.02 0.29 -0.51 4.01 3.72 3h5qA1 GLY 31 HA3 -0.07 0.07 0.67 -0.51 4.01 4.17 3h5qA1 ASP 32 H -0.07 0.39 -0.02 -0.55 8.40 8.15 3h5qA1 ASP 32 HA -0.02 0.10 0.64 -0.75 4.63 4.60 3h5qA1 ASP 32 HB2 -0.07 0.05 0.06 -0.04 2.71 2.72 3h5qA1 ASP 32 HB3 -0.01 -0.09 0.04 -0.04 2.70 2.60 3h5qA1 ILE 33 H -0.02 0.32 -0.23 -0.55 8.25 7.77 3h5qA1 ILE 33 HA -0.01 0.20 0.82 -0.75 4.18 4.43 3h5qA1 ILE 33 HB 0.06 -0.03 -0.16 -0.04 1.89 1.72 3h5qA1 ILE 33 HG12 -0.02 0.09 -0.14 -0.04 1.49 1.39 3h5qA1 ILE 33 HG13 -0.13 -0.10 -0.43 -0.04 1.21 0.51 3h5qA1 ILE 33 HG23 0.08 0.01 -0.21 -0.04 0.93 0.78 3h5qA1 ILE 33 HD13 -0.37 0.00 -0.06 -0.04 0.88 0.41 3h5qA1 PRO 34 HA -0.07 0.15 0.25 -0.51 4.44 4.26 3h5qA1 PRO 34 HB2 -1.05 -0.19 0.01 -0.04 2.28 1.00 3h5qA1 PRO 34 HB3 -0.25 0.10 0.07 -0.04 2.02 1.90 3h5qA1 PRO 34 HG2 -0.91 -0.06 0.06 -0.04 2.03 1.09 3h5qA1 PRO 34 HG3 -0.31 0.09 0.05 -0.04 2.03 1.81 3h5qA1 PRO 34 HD2 -0.12 0.13 0.15 -0.04 3.68 3.80 3h5qA1 PRO 34 HD3 -0.08 0.29 0.04 -0.04 3.65 3.86 3h5qA1 ASP 35 H 0.01 0.19 0.16 -0.55 8.40 8.22 3h5qA1 ASP 35 HA 0.17 0.14 0.40 -0.75 4.63 4.58 3h5qA1 ASP 35 HB2 0.08 -0.05 0.13 -0.04 2.71 2.83 3h5qA1 ASP 35 HB3 0.09 0.05 -0.03 -0.04 2.70 2.76 3h5qA1 TYR 36 H -0.13 0.06 -0.27 -0.55 8.29 7.40 3h5qA1 TYR 36 HA 0.02 0.11 0.31 -0.75 4.56 4.25 3h5qA1 TYR 36 HB2 0.01 0.05 0.04 -0.04 3.06 3.12 3h5qA1 TYR 36 HB3 0.02 0.00 0.05 -0.04 2.98 3.01 3h5qA1 TYR 36 HD2 0.02 0.02 -0.17 -0.04 7.15 6.99 3h5qA1 TYR 36 HE2 0.03 0.03 -0.02 -0.04 6.85 6.85 3h5qA1 GLN 37 H -0.37 0.21 -0.27 -0.55 8.47 7.49 3h5qA1 GLN 37 HA 0.04 0.10 0.75 -0.75 4.36 4.51 3h5qA1 GLN 37 HB2 -0.13 0.10 0.05 -0.04 2.15 2.13 3h5qA1 GLN 37 HB3 -0.02 0.04 -0.02 -0.04 2.02 1.97 3h5qA1 GLN 37 HG2 0.10 0.01 0.04 -0.04 2.40 2.51 3h5qA1 GLN 37 HG3 -0.06 -0.12 -0.02 -0.04 2.39 2.15 3h5qA1 GLN 37 HE21 0.09 0.11 0.10 -0.04 6.97 7.23 3h5qA1 GLN 37 HE22 0.13 -0.08 0.05 -0.04 7.69 7.76 3h5qA1 ALA 38 H -0.08 0.48 -0.09 -0.55 8.40 8.16 3h5qA1 ALA 38 HA -0.15 0.04 0.37 -0.75 4.34 3.84 3h5qA1 ALA 38 HB3 -0.36 0.02 0.02 -0.04 1.41 1.05 3h5qA1 SER 39 H -0.02 0.52 -0.18 -0.55 8.46 8.22 3h5qA1 SER 39 HA -0.03 0.04 0.31 -0.75 4.49 4.06 3h5qA1 SER 39 HB2 0.01 0.03 -0.07 -0.04 3.95 3.88 3h5qA1 SER 39 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 3h5qA1 SER 40 H 0.00 0.22 -0.33 -0.55 8.46 7.81 3h5qA1 SER 40 HA 0.01 0.05 0.52 -0.75 4.49 4.31 3h5qA1 SER 40 HB2 0.04 0.03 0.17 -0.04 3.95 4.15 3h5qA1 SER 40 HB3 0.01 0.05 0.18 -0.04 3.93 4.13 3h5qA1 LEU 41 H -0.11 0.49 -0.16 -0.55 8.37 8.05 3h5qA1 LEU 41 HA -0.10 0.01 0.42 -0.75 4.35 3.93 3h5qA1 LEU 41 HB2 -0.30 -0.06 0.03 -0.04 1.64 1.26 3h5qA1 LEU 41 HB3 -0.44 0.10 0.07 -0.04 1.64 1.32 3h5qA1 LEU 41 HG -0.35 0.01 -0.28 -0.04 1.64 0.98 3h5qA1 LEU 41 HD13 -0.14 -0.02 -0.07 -0.04 0.93 0.67 3h5qA1 LEU 41 HD23 -1.10 -0.02 -0.12 -0.04 0.89 -0.40 3h5qA1 ALA 42 H -0.09 0.55 -0.23 -0.55 8.40 8.08 3h5qA1 ALA 42 HA -0.02 -0.03 0.24 -0.75 4.34 3.79 3h5qA1 ALA 42 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 3h5qA1 ALA 44 HA 0.15 -0.11 0.32 -0.75 4.34 3.95 3h5qA1 ALA 44 HB3 0.01 -0.01 0.02 -0.04 1.41 1.40 3h5qA1 ILE 45 H 0.03 0.72 -0.78 -0.55 8.25 7.67 3h5qA1 ILE 45 HA 0.03 0.06 0.48 -0.75 4.18 3.99 3h5qA1 ILE 45 HB 0.03 0.15 0.11 -0.04 1.89 2.14 3h5qA1 ILE 45 HG12 -0.00 -0.03 -0.05 -0.04 1.49 1.36 3h5qA1 ILE 45 HG13 -0.03 0.11 -0.06 -0.04 1.21 1.20 3h5qA1 ILE 45 HG23 0.01 -0.04 -0.12 -0.04 0.93 0.74 3h5qA1 ILE 45 HD13 -0.05 -0.04 -0.18 -0.04 0.88 0.57 3h5qA1 TYR 46 H 0.15 0.66 0.38 -0.55 8.29 8.93 3h5qA1 TYR 46 HA -0.09 -0.08 0.28 -0.75 4.56 3.92 3h5qA1 TYR 46 HB2 -0.09 0.09 0.05 -0.04 3.06 3.07 3h5qA1 TYR 46 HB3 -0.17 -0.00 -0.05 -0.04 2.98 2.72 3h5qA1 TYR 46 HD2 -0.69 -0.03 -0.27 -0.04 7.15 6.12 3h5qA1 TYR 46 HE2 -0.29 -0.05 -0.05 -0.04 6.85 6.41 3h5qA1 PHE 47 H 0.26 0.16 -0.37 -0.55 8.34 7.84 3h5qA1 PHE 47 HA 0.03 0.05 0.68 -0.75 4.62 4.63 3h5qA1 PHE 47 HB2 0.05 0.11 0.11 -0.04 3.15 3.38 3h5qA1 PHE 47 HB3 0.03 -0.03 0.00 -0.04 3.06 3.03 3h5qA1 PHE 47 HD2 0.08 0.04 0.01 -0.04 7.28 7.37 3h5qA1 PHE 47 HE2 0.04 -0.03 -0.02 -0.04 7.38 7.33 3h5qA1 PHE 47 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.23 3h5qA1 GLN 48 H 0.11 0.56 0.05 -0.55 8.47 8.64 3h5qA1 GLN 48 HA 0.05 0.06 0.62 -0.75 4.36 4.32 3h5qA1 GLN 48 HB2 0.04 0.13 0.04 -0.04 2.15 2.31 3h5qA1 GLN 48 HB3 0.00 -0.06 0.11 -0.04 2.02 2.04 3h5qA1 GLN 48 HG2 0.08 -0.15 -0.04 -0.04 2.40 2.25 3h5qA1 GLN 48 HG3 0.00 0.18 0.11 -0.04 2.39 2.64 3h5qA1 GLN 48 HE21 -0.05 -0.14 -0.07 -0.04 6.97 6.68 3h5qA1 GLN 48 HE22 -0.05 0.49 0.07 -0.04 7.69 8.16 3h5qA1 ASP 49 H -0.00 0.59 -0.02 -0.55 8.40 8.42 3h5qA1 ASP 49 HA -0.03 0.02 0.22 -0.75 4.63 4.09 3h5qA1 ASP 49 HB2 -0.03 0.02 -0.45 -0.04 2.71 2.21 3h5qA1 ASP 49 HB3 -0.01 0.12 0.10 -0.04 2.70 2.87 3h5qA1 ASN 51 HA 0.01 0.04 0.24 -0.75 4.76 4.29 3h5qA1 ASN 51 HB2 0.01 -0.09 0.16 -0.04 2.88 2.92 3h5qA1 ASN 51 HB3 0.01 0.12 0.09 -0.04 2.79 2.97 3h5qA1 ASN 51 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 3h5qA1 ASN 51 HD22 0.02 0.07 0.04 -0.04 7.74 7.83 3h5qA1 ASP 52 H 0.01 0.14 0.13 -0.55 8.40 8.13 3h5qA1 ASP 52 HA 0.01 0.13 0.37 -0.75 4.63 4.39 3h5qA1 ASP 52 HB2 0.01 -0.05 0.12 -0.04 2.71 2.75 3h5qA1 ASP 52 HB3 0.01 0.09 -0.04 -0.04 2.70 2.72 3h5qA1 ASP 53 H 0.01 0.06 -0.09 -0.55 8.40 7.83 3h5qA1 ASP 53 HA 0.02 0.12 0.41 -0.75 4.63 4.42 3h5qA1 ASP 53 HB2 0.02 -0.01 0.03 -0.04 2.71 2.70 3h5qA1 ASP 53 HB3 0.02 0.01 -0.03 -0.04 2.70 2.66 3h5qA1 GLU 54 H 0.02 0.11 -0.26 -0.55 8.60 7.92 3h5qA1 GLU 54 HA 0.04 0.02 0.49 -0.75 4.29 4.08 3h5qA1 GLU 54 HB2 0.02 0.26 0.07 -0.04 2.09 2.41 3h5qA1 GLU 54 HB3 0.03 -0.00 -0.11 -0.04 1.99 1.87 3h5qA1 GLU 54 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 3h5qA1 GLU 54 HG3 0.03 -0.11 0.05 -0.04 2.34 2.26 3h5qA1 ARG 55 H 0.02 0.63 -0.06 -0.55 8.46 8.49 3h5qA1 ARG 55 HA 0.03 0.02 0.44 -0.75 4.34 4.08 3h5qA1 ARG 55 HB2 0.02 0.04 0.15 -0.04 1.90 2.07 3h5qA1 ARG 55 HB3 0.02 0.00 0.01 -0.04 1.80 1.79 3h5qA1 ARG 55 HG2 0.02 -0.07 0.05 -0.04 1.67 1.64 3h5qA1 ARG 55 HG3 0.02 0.13 0.03 -0.04 1.67 1.80 3h5qA1 ARG 55 HD2 0.01 -0.05 -0.19 -0.04 3.22 2.94 3h5qA1 ARG 55 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 3h5qA1 VAL 56 H 0.02 0.60 -0.08 -0.55 8.24 8.23 3h5qA1 VAL 56 HA 0.02 0.06 0.48 -0.75 4.13 3.94 3h5qA1 VAL 56 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 3h5qA1 VAL 56 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 3h5qA1 VAL 56 HG23 0.02 0.02 0.05 -0.04 0.95 0.99 3h5qA1 ALA 57 H 0.03 0.42 -0.16 -0.55 8.40 8.14 3h5qA1 ALA 57 HA 0.03 0.01 0.31 -0.75 4.34 3.94 3h5qA1 ALA 57 HB3 0.04 -0.04 0.12 -0.04 1.41 1.49 3h5qA1 LEU 58 H 0.05 0.56 -0.18 -0.55 8.37 8.25 3h5qA1 LEU 58 HA 0.07 -0.06 0.39 -0.75 4.35 4.00 3h5qA1 LEU 58 HB2 0.08 -0.09 0.01 -0.04 1.64 1.60 3h5qA1 LEU 58 HB3 0.05 0.10 0.10 -0.04 1.64 1.84 3h5qA1 LEU 58 HG 0.06 0.06 -0.28 -0.04 1.64 1.44 3h5qA1 LEU 58 HD13 0.13 -0.03 -0.06 -0.04 0.93 0.94 3h5qA1 LEU 58 HD23 0.08 -0.02 -0.13 -0.04 0.89 0.78 3h5qA1 THR 59 H 0.03 0.57 -0.07 -0.55 8.28 8.26 3h5qA1 THR 59 HA 0.02 0.05 0.33 -0.75 4.39 4.03 3h5qA1 THR 59 HB 0.01 0.08 0.19 -0.04 4.32 4.56 3h5qA1 THR 59 HG23 -0.00 0.03 0.13 -0.04 1.22 1.34 3h5qA1 ALA 61 HA 0.01 -0.15 0.16 -0.75 4.34 3.60 3h5qA1 ALA 61 HB3 0.01 -0.03 0.04 -0.04 1.41 1.40 3h5qA1 VAL 63 HA -0.01 -0.09 0.39 -0.75 4.13 3.67 3h5qA1 VAL 63 HB -0.00 -0.01 -0.07 -0.04 2.12 2.00 3h5qA1 VAL 63 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 3h5qA1 VAL 63 HG23 -0.01 0.10 0.16 -0.04 0.95 1.16 3h5qA1 ASN 64 H -0.01 0.27 -0.92 -0.55 8.53 7.33 3h5qA1 ASN 64 HA -0.01 0.11 0.33 -0.75 4.76 4.44 3h5qA1 ASN 64 HB2 -0.00 0.11 0.03 -0.04 2.88 2.97 3h5qA1 ASN 64 HB3 -0.00 -0.10 0.11 -0.04 2.79 2.76 3h5qA1 ASN 64 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 3h5qA1 ASN 64 HD22 0.01 0.04 -0.04 -0.04 7.74 7.71 3h5qA1 SER 65 H -0.02 0.20 -0.05 -0.55 8.46 8.04 3h5qA1 SER 65 HA -0.03 0.08 0.61 -0.75 4.49 4.39 3h5qA1 SER 65 HB2 -0.06 -0.07 0.11 -0.04 3.95 3.89 3h5qA1 SER 65 HB3 -0.05 0.15 0.06 -0.04 3.93 4.06 3h5qA1 GLY 66 H -0.02 0.46 -0.16 -0.55 8.43 8.16 3h5qA1 GLY 66 HA2 -0.02 0.09 0.85 -0.51 4.01 4.42 3h5qA1 GLY 66 HA3 -0.02 0.01 0.36 -0.51 4.01 3.84 3h5qA1 ASP 67 H -0.02 0.47 0.20 -0.55 8.40 8.50 3h5qA1 ASP 67 HA -0.01 0.01 0.27 -0.75 4.63 4.15 3h5qA1 ASP 67 HB2 -0.02 -0.03 -0.09 -0.04 2.71 2.53 3h5qA1 ASP 67 HB3 -0.02 0.12 -0.08 -0.04 2.70 2.69 3h5qA1 ILE 69 HA 0.01 -0.24 0.27 -0.75 4.18 3.46 3h5qA1 ILE 69 HB 0.02 0.16 -0.17 -0.04 1.89 1.86 3h5qA1 ILE 69 HG12 -0.01 0.12 -0.21 -0.04 1.49 1.35 3h5qA1 ILE 69 HG13 -0.02 0.00 -0.03 -0.04 1.21 1.13 3h5qA1 ILE 69 HG23 0.03 -0.04 -0.23 -0.04 0.93 0.65 3h5qA1 ILE 69 HD13 -0.02 -0.07 -0.03 -0.04 0.88 0.72 3h5qA1 ASP 70 H 0.02 0.03 0.10 -0.55 8.40 8.01 3h5qA1 ASP 70 HA 0.02 0.22 0.77 -0.75 4.63 4.89 3h5qA1 ASP 70 HB2 0.02 0.07 0.07 -0.04 2.71 2.82 3h5qA1 ASP 70 HB3 0.02 -0.06 0.22 -0.04 2.70 2.84 3h5qA1 LEU 71 H 0.04 0.38 0.16 -0.55 8.37 8.40 3h5qA1 LEU 71 HA 0.07 0.11 0.86 -0.75 4.35 4.63 3h5qA1 LEU 71 HB2 0.04 0.17 0.07 -0.04 1.64 1.88 3h5qA1 LEU 71 HB3 0.05 -0.05 0.14 -0.04 1.64 1.74 3h5qA1 LEU 71 HG 0.08 0.14 -0.19 -0.04 1.64 1.62 3h5qA1 LEU 71 HD13 0.10 0.05 -0.11 -0.04 0.93 0.92 3h5qA1 LEU 71 HD23 0.21 -0.01 -0.21 -0.04 0.89 0.84 3h5qA1 SER 72 H 0.02 0.06 -0.22 -0.55 8.46 7.77 3h5qA1 SER 72 HA 0.01 0.21 0.26 -0.75 4.49 4.21 3h5qA1 SER 72 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 3h5qA1 SER 72 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 3h5qA1 ASP 73 H 0.02 0.03 -0.37 -0.55 8.40 7.53 3h5qA1 ASP 73 HA 0.00 0.12 0.61 -0.75 4.63 4.62 3h5qA1 ASP 73 HB2 0.02 -0.00 -0.05 -0.04 2.71 2.64 3h5qA1 ASP 73 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 3h5qA1 ILE 74 H 0.00 0.42 -0.34 -0.55 8.25 7.78 3h5qA1 ILE 74 HA -0.03 0.04 0.80 -0.75 4.18 4.23 3h5qA1 ILE 74 HB -0.03 0.18 0.09 -0.04 1.89 2.09 3h5qA1 ILE 74 HG12 -0.09 0.01 -0.01 -0.04 1.49 1.36 3h5qA1 ILE 74 HG13 -0.02 -0.14 -0.07 -0.04 1.21 0.94 3h5qA1 ILE 74 HG23 -0.08 0.02 -0.25 -0.04 0.93 0.58 3h5qA1 ILE 74 HD13 -0.16 -0.01 -0.09 -0.04 0.88 0.57 3h5qA1 LYS 75 H -0.03 0.06 0.06 -0.55 8.42 7.97 3h5qA1 LYS 75 HA -0.01 0.05 0.36 -0.75 4.32 3.97 3h5qA1 LYS 75 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 3h5qA1 LYS 75 HB3 -0.02 0.04 0.06 -0.04 1.79 1.82 3h5qA1 LYS 75 HG2 -0.01 0.06 -0.17 -0.04 1.46 1.30 3h5qA1 LYS 75 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.40 3h5qA1 LYS 75 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 3h5qA1 LYS 75 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 3h5qA1 LYS 75 HE2 -0.01 0.07 -0.03 -0.04 2.99 2.98 3h5qA1 LYS 75 HE3 -0.01 -0.06 -0.00 -0.04 2.99 2.89 3h5qA1 GLY 76 H -0.01 0.02 0.17 -0.55 8.43 8.07 3h5qA1 GLY 76 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 3h5qA1 GLY 76 HA3 -0.01 0.20 0.68 -0.51 4.01 4.37 3h5qA1 VAL 77 H -0.01 0.23 0.16 -0.55 8.24 8.08 3h5qA1 VAL 77 HA -0.00 0.08 0.62 -0.75 4.13 4.08 3h5qA1 VAL 77 HB -0.01 -0.00 0.17 -0.04 2.12 2.24 3h5qA1 VAL 77 HG13 -0.00 0.04 -0.24 -0.04 0.97 0.73 3h5qA1 VAL 77 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.87 3h5qA1 LYS 78 H 0.00 0.17 0.17 -0.55 8.42 8.20 3h5qA1 LYS 78 HA -0.01 0.27 0.59 -0.75 4.32 4.42 3h5qA1 LYS 78 HB2 0.01 -0.06 0.19 -0.04 1.87 1.97 3h5qA1 LYS 78 HB3 0.02 0.01 -0.03 -0.04 1.79 1.74 3h5qA1 LYS 78 HG2 0.00 -0.05 -0.07 -0.04 1.46 1.31 3h5qA1 LYS 78 HG3 -0.02 0.01 -0.17 -0.04 1.46 1.23 3h5qA1 LYS 78 HD2 -0.02 -0.00 -0.32 -0.04 1.69 1.30 3h5qA1 LYS 78 HD3 -0.01 -0.04 -0.42 -0.04 1.68 1.17 3h5qA1 LYS 78 HE2 0.01 -0.13 0.05 -0.04 2.99 2.88 3h5qA1 LYS 78 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 3h5qA1 VAL 79 H -0.01 0.36 0.17 -0.55 8.24 8.22 3h5qA1 VAL 79 HA 0.00 0.26 0.87 -0.75 4.13 4.51 3h5qA1 VAL 79 HB -0.01 0.00 -0.08 -0.04 2.12 2.00 3h5qA1 VAL 79 HG13 -0.00 -0.02 -0.38 -0.04 0.97 0.52 3h5qA1 VAL 79 HG23 -0.00 0.04 -0.37 -0.04 0.95 0.57 3h5qA1 ASP 80 H 0.01 0.68 0.34 -0.55 8.40 8.88 3h5qA1 ASP 80 HA 0.01 0.12 0.86 -0.75 4.63 4.87 3h5qA1 ASP 80 HB2 0.03 0.04 -0.06 -0.04 2.71 2.67 3h5qA1 ASP 80 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.64 3h5qA1 LYS 81 H 0.01 0.15 0.13 -0.55 8.42 8.16 3h5qA1 LYS 81 HA 0.02 0.35 0.88 -0.75 4.32 4.81 3h5qA1 LYS 81 HB2 -0.01 0.05 -0.06 -0.04 1.87 1.81 3h5qA1 LYS 81 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.70 3h5qA1 LYS 81 HG2 -0.01 0.11 -0.12 -0.04 1.46 1.40 3h5qA1 LYS 81 HG3 -0.02 -0.04 -0.15 -0.04 1.46 1.21 3h5qA1 LYS 81 HD2 -0.04 0.01 -0.57 -0.04 1.69 1.05 3h5qA1 LYS 81 HD3 -0.04 -0.06 -0.26 -0.04 1.68 1.28 3h5qA1 LYS 81 HE2 -0.04 -0.04 -0.18 -0.04 2.99 2.68 3h5qA1 LYS 81 HE3 -0.04 0.07 -0.14 -0.04 2.99 2.84 3h5qA1 HIS 82 H 0.08 0.75 0.42 -0.55 8.41 9.12 3h5qA1 HIS 82 HA -0.01 0.11 0.80 -0.75 4.63 4.77 3h5qA1 HIS 82 HB2 -0.01 0.08 -0.01 -0.04 3.26 3.28 3h5qA1 HIS 82 HB3 -0.01 -0.00 0.10 -0.04 3.20 3.25 3h5qA1 HIS 82 HD2 -0.00 -0.11 -0.36 -0.04 6.97 6.45 3h5qA1 HIS 82 HE1 -0.06 -0.02 -0.02 -0.04 7.75 7.60 3h5qA1 SER 83 H -0.47 0.22 0.16 -0.55 8.46 7.82 3h5qA1 SER 83 HA -0.11 0.30 1.12 -0.75 4.49 5.04 3h5qA1 SER 83 HB2 -0.10 -0.01 0.05 -0.04 3.95 3.85 3h5qA1 SER 83 HB3 -0.18 0.01 0.14 -0.04 3.93 3.87 3h5qA1 THR 84 H -0.01 0.49 0.30 -0.55 8.28 8.51 3h5qA1 THR 84 HA 0.06 0.14 0.55 -0.75 4.39 4.38 3h5qA1 THR 84 HB 0.17 0.00 0.17 -0.04 4.32 4.62 3h5qA1 THR 84 HG23 0.17 0.05 0.08 -0.04 1.22 1.48 3h5qA1 GLY 85 H -0.04 -0.03 -0.20 -0.55 8.43 7.61 3h5qA1 GLY 85 HA2 -0.06 -0.03 0.20 -0.51 4.01 3.62 3h5qA1 GLY 85 HA3 -0.04 0.22 0.37 -0.51 4.01 4.05 3h5qA1 GLY 86 H -0.00 0.18 0.13 -0.55 8.43 8.18 3h5qA1 GLY 86 HA2 0.05 0.13 0.38 -0.51 4.01 4.05 3h5qA1 GLY 86 HA3 0.02 0.13 0.35 -0.51 4.01 4.00 3h5qA1 VAL 87 H 0.05 0.19 0.08 -0.55 8.24 8.01 3h5qA1 VAL 87 HA 0.06 0.00 0.35 -0.75 4.13 3.79 3h5qA1 VAL 87 HB 0.01 -0.04 0.09 -0.04 2.12 2.13 3h5qA1 VAL 87 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 3h5qA1 VAL 87 HG23 0.07 0.04 -0.02 -0.04 0.95 1.00 3h5qA1 GLY 88 H 0.01 0.11 0.20 -0.55 8.43 8.21 3h5qA1 GLY 88 HA2 -0.01 0.12 0.39 -0.51 4.01 4.00 3h5qA1 GLY 88 HA3 -0.01 0.26 0.56 -0.51 4.01 4.32 3h5qA1 ASP 89 H -0.00 0.48 -0.13 -0.55 8.40 8.21 3h5qA1 ASP 89 HA -0.02 -0.01 0.38 -0.75 4.63 4.23 3h5qA1 ASP 89 HB2 -0.01 0.28 0.11 -0.04 2.71 3.05 3h5qA1 ASP 89 HB3 -0.02 -0.03 0.24 -0.04 2.70 2.85 3h5qA1 THR 90 H -0.03 0.34 0.25 -0.55 8.28 8.28 3h5qA1 THR 90 HA -0.03 0.19 0.78 -0.75 4.39 4.57 3h5qA1 THR 90 HB -0.03 0.00 0.02 -0.04 4.32 4.27 3h5qA1 THR 90 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.12 3h5qA1 THR 91 H -0.04 0.17 -0.46 -0.55 8.28 7.40 3h5qA1 THR 91 HA -0.06 0.13 0.28 -0.75 4.39 3.98 3h5qA1 THR 91 HB -0.05 0.07 -0.06 -0.04 4.32 4.24 3h5qA1 THR 91 HG23 -0.04 0.00 -0.08 -0.04 1.22 1.06 3h5qA1 THR 92 H -0.05 0.14 -0.08 -0.55 8.28 7.74 3h5qA1 THR 92 HA -0.06 0.11 0.31 -0.75 4.39 4.00 3h5qA1 THR 92 HB -0.04 -0.03 0.05 -0.04 4.32 4.27 3h5qA1 THR 92 HG23 -0.03 0.03 -0.12 -0.04 1.22 1.06 3h5qA1 LEU 93 H -0.07 0.06 -0.48 -0.55 8.37 7.34 3h5qA1 LEU 93 HA -0.10 0.09 0.27 -0.75 4.35 3.86 3h5qA1 LEU 93 HB2 -0.10 0.11 0.00 -0.04 1.64 1.61 3h5qA1 LEU 93 HB3 -0.15 0.03 -0.06 -0.04 1.64 1.42 3h5qA1 LEU 93 HG -0.03 -0.10 -0.06 -0.04 1.64 1.41 3h5qA1 LEU 93 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.71 3h5qA1 LEU 93 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 3h5qA1 VAL 94 H -0.14 0.20 -0.23 -0.55 8.24 7.53 3h5qA1 VAL 94 HA -0.28 0.13 0.59 -0.75 4.13 3.82 3h5qA1 VAL 94 HB -0.10 0.02 0.10 -0.04 2.12 2.09 3h5qA1 VAL 94 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.66 3h5qA1 VAL 94 HG23 -0.12 0.03 0.04 -0.04 0.95 0.85 3h5qA1 LEU 95 H -0.11 0.63 0.04 -0.55 8.37 8.39 3h5qA1 LEU 95 HA -0.08 -0.01 0.28 -0.75 4.35 3.78 3h5qA1 LEU 95 HB2 -0.07 -0.01 0.03 -0.04 1.64 1.55 3h5qA1 LEU 95 HB3 -0.06 0.06 -0.09 -0.04 1.64 1.51 3h5qA1 LEU 95 HG -0.06 -0.07 0.00 -0.04 1.64 1.47 3h5qA1 LEU 95 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.62 3h5qA1 LEU 95 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 3h5qA1 ALA 96 H -0.14 0.47 -0.21 -0.55 8.40 7.97 3h5qA1 ALA 96 HA -0.12 0.05 0.38 -0.75 4.34 3.90 3h5qA1 ALA 96 HB3 -0.24 0.00 0.02 -0.04 1.41 1.16 3h5qA1 PRO 97 HA -0.05 0.13 0.57 -0.51 4.44 4.58 3h5qA1 PRO 97 HB2 0.00 0.16 -0.04 -0.04 2.28 2.36 3h5qA1 PRO 97 HB3 0.16 -0.05 -0.06 -0.04 2.02 2.03 3h5qA1 PRO 97 HG2 -0.26 0.10 0.11 -0.04 2.03 1.93 3h5qA1 PRO 97 HG3 -0.61 -0.01 0.09 -0.04 2.03 1.46 3h5qA1 PRO 97 HD2 -0.24 0.03 -0.29 -0.04 3.68 3.14 3h5qA1 PRO 97 HD3 -0.22 0.05 0.04 -0.04 3.65 3.47 3h5qA1 LEU 98 H -0.11 0.57 -0.15 -0.55 8.37 8.13 3h5qA1 LEU 98 HA -0.05 -0.03 0.43 -0.75 4.35 3.95 3h5qA1 LEU 98 HB2 -0.08 0.03 0.02 -0.04 1.64 1.57 3h5qA1 LEU 98 HB3 -0.07 0.01 0.05 -0.04 1.64 1.58 3h5qA1 LEU 98 HG -0.04 0.03 -0.27 -0.04 1.64 1.32 3h5qA1 LEU 98 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 3h5qA1 LEU 98 HD23 -0.05 -0.03 -0.17 -0.04 0.89 0.59 3h5qA1 VAL 99 H -0.06 0.63 -0.07 -0.55 8.24 8.19 3h5qA1 VAL 99 HA -0.03 0.00 0.40 -0.75 4.13 3.75 3h5qA1 VAL 99 HB -0.05 0.18 0.14 -0.04 2.12 2.34 3h5qA1 VAL 99 HG13 -0.03 0.04 -0.16 -0.04 0.97 0.77 3h5qA1 VAL 99 HG23 -0.04 -0.03 0.00 -0.04 0.95 0.84 3h5qA1 ALA 100 H -0.06 0.38 -0.10 -0.55 8.40 8.07 3h5qA1 ALA 100 HA -0.03 0.31 0.52 -0.75 4.34 4.38 3h5qA1 ALA 100 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 3h5qA1 ALA 101 H -0.02 0.38 -0.55 -0.55 8.40 7.66 3h5qA1 ALA 101 HA -0.00 0.03 0.36 -0.75 4.34 3.97 3h5qA1 ALA 101 HB3 -0.01 0.00 0.01 -0.04 1.41 1.38 3h5qA1 VAL 102 H -0.02 0.44 -0.38 -0.55 8.24 7.73 3h5qA1 VAL 102 HA -0.01 0.12 0.91 -0.75 4.13 4.40 3h5qA1 VAL 102 HB -0.01 -0.06 0.14 -0.04 2.12 2.15 3h5qA1 VAL 102 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.71 3h5qA1 VAL 102 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 3h5qA1 ASP 103 H -0.01 0.52 -0.41 -0.55 8.40 7.95 3h5qA1 ASP 103 HA -0.01 0.06 0.22 -0.75 4.63 4.15 3h5qA1 ASP 103 HB2 -0.01 -0.09 -0.57 -0.04 2.71 2.00 3h5qA1 ASP 103 HB3 -0.01 0.07 0.11 -0.04 2.70 2.82 3h5qA1 VAL 104 H -0.02 0.31 -0.16 -0.55 8.24 7.82 3h5qA1 VAL 104 HA -0.02 0.19 0.87 -0.75 4.13 4.42 3h5qA1 VAL 104 HB -0.03 -0.03 -0.11 -0.04 2.12 1.91 3h5qA1 VAL 104 HG13 -0.02 0.02 -0.19 -0.04 0.97 0.74 3h5qA1 VAL 104 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 3h5qA1 PRO 105 HA -0.05 0.07 0.45 -0.51 4.44 4.41 3h5qA1 PRO 105 HB2 -0.05 -0.10 -0.17 -0.04 2.28 1.92 3h5qA1 PRO 105 HB3 -0.05 0.06 -0.05 -0.04 2.02 1.94 3h5qA1 PRO 105 HG2 -0.02 -0.01 -0.36 -0.04 2.03 1.59 3h5qA1 PRO 105 HG3 -0.02 0.25 0.01 -0.04 2.03 2.22 3h5qA1 PRO 105 HD2 -0.02 0.17 0.23 -0.04 3.68 4.03 3h5qA1 PRO 105 HD3 -0.02 0.23 0.26 -0.04 3.65 4.07 3h5qA1 VAL 106 H -0.06 0.68 0.20 -0.55 8.24 8.51 3h5qA1 VAL 106 HA -0.03 0.14 0.78 -0.75 4.13 4.27 3h5qA1 VAL 106 HB -0.08 0.05 0.41 -0.04 2.12 2.45 3h5qA1 VAL 106 HG13 -0.07 -0.06 -0.01 -0.04 0.97 0.79 3h5qA1 VAL 106 HG23 -0.06 0.10 0.00 -0.04 0.95 0.95 3h5qA1 ALA 107 H -0.00 0.29 -0.17 -0.55 8.40 7.98 3h5qA1 ALA 107 HA -0.19 0.09 0.67 -0.75 4.34 4.15 3h5qA1 ALA 107 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 3h5qA1 LYS 108 H 0.23 0.55 0.04 -0.55 8.42 8.69 3h5qA1 LYS 108 HA 0.11 0.18 0.23 -0.75 4.32 4.09 3h5qA1 LYS 108 HB2 0.04 -0.01 -0.05 -0.04 1.87 1.80 3h5qA1 LYS 108 HB3 0.12 0.04 0.13 -0.04 1.79 2.04 3h5qA1 LYS 108 HG2 0.04 -0.11 -0.06 -0.04 1.46 1.29 3h5qA1 LYS 108 HG3 0.07 0.13 -0.02 -0.04 1.46 1.60 3h5qA1 LYS 108 HD2 0.04 0.09 0.02 -0.04 1.69 1.80 3h5qA1 LYS 108 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 3h5qA1 LYS 108 HE2 0.01 -0.15 0.04 -0.04 2.99 2.84 3h5qA1 LYS 108 HE3 0.03 0.09 0.09 -0.04 2.99 3.15 3h5qA1 SER 110 HA 0.03 -0.05 0.25 -0.75 4.49 3.97 3h5qA1 SER 110 HB2 0.08 0.05 -0.08 -0.04 3.95 3.96 3h5qA1 SER 110 HB3 0.05 -0.33 0.18 -0.04 3.93 3.79 3h5qA1 GLY 111 H 0.03 0.05 0.20 -0.55 8.43 8.16 3h5qA1 GLY 111 HA2 0.02 0.12 0.61 -0.51 4.01 4.25 3h5qA1 GLY 111 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 3h5qA1 ARG 112 H 0.01 0.18 0.05 -0.55 8.46 8.15 3h5qA1 ARG 112 HA 0.02 -0.06 0.79 -0.75 4.34 4.33 3h5qA1 ARG 112 HB2 0.01 0.03 0.22 -0.04 1.90 2.13 3h5qA1 ARG 112 HB3 0.02 0.09 0.17 -0.04 1.80 2.04 3h5qA1 ARG 112 HG2 0.04 -0.07 -0.15 -0.04 1.67 1.45 3h5qA1 ARG 112 HG3 0.03 -0.00 -0.14 -0.04 1.67 1.52 3h5qA1 ARG 112 HD2 0.02 0.04 0.00 -0.04 3.22 3.24 3h5qA1 ARG 112 HD3 0.03 0.03 -0.00 -0.04 3.22 3.23 3h5qA1 GLY 113 H 0.01 0.13 0.14 -0.55 8.43 8.16 3h5qA1 GLY 113 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 3h5qA1 GLY 113 HA3 -0.01 0.17 0.45 -0.51 4.01 4.12 3h5qA1 LEU 114 H -0.02 0.15 0.16 -0.55 8.37 8.11 3h5qA1 LEU 114 HA -0.01 0.13 0.47 -0.75 4.35 4.19 3h5qA1 LEU 114 HB2 -0.02 -0.02 -0.00 -0.04 1.64 1.56 3h5qA1 LEU 114 HB3 -0.02 0.14 0.02 -0.04 1.64 1.74 3h5qA1 LEU 114 HG -0.01 -0.10 -0.11 -0.04 1.64 1.38 3h5qA1 LEU 114 HD13 0.00 0.04 -0.02 -0.04 0.93 0.91 3h5qA1 LEU 114 HD23 -0.00 -0.03 -0.70 -0.04 0.89 0.11 3h5qA1 GLY 115 H -0.03 0.57 0.21 -0.55 8.43 8.63 3h5qA1 GLY 115 HA2 -0.18 -0.02 0.23 -0.51 4.01 3.53 3h5qA1 GLY 115 HA3 -0.09 0.23 0.83 -0.51 4.01 4.47 3h5qA1 HIS 116 H -0.27 0.10 0.07 -0.55 8.41 7.77 3h5qA1 HIS 116 HA 0.00 0.12 0.29 -0.75 4.63 4.29 3h5qA1 HIS 116 HB2 -0.00 -0.08 0.03 -0.04 3.26 3.17 3h5qA1 HIS 116 HB3 -0.00 0.14 -0.04 -0.04 3.20 3.26 3h5qA1 HIS 116 HD2 0.00 0.09 -0.24 -0.04 6.97 6.78 3h5qA1 HIS 116 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 3h5qA1 THR 117 H 0.06 0.09 -0.18 -0.55 8.28 7.70 3h5qA1 THR 117 HA 0.04 0.31 0.30 -0.75 4.39 4.28 3h5qA1 THR 117 HB 0.02 0.01 -0.00 -0.04 4.32 4.30 3h5qA1 THR 117 HG23 0.04 -0.06 -0.23 -0.04 1.22 0.94 3h5qA1 GLY 118 H 0.02 0.13 0.05 -0.55 8.43 8.09 3h5qA1 GLY 118 HA2 0.01 0.08 0.23 -0.51 4.01 3.82 3h5qA1 GLY 118 HA3 0.01 -0.04 0.28 -0.51 4.01 3.76 3h5qA1 GLY 119 H 0.01 -0.01 0.11 -0.55 8.43 7.99 3h5qA1 GLY 119 HA2 0.00 0.16 0.68 -0.51 4.01 4.34 3h5qA1 GLY 119 HA3 0.01 0.25 0.37 -0.51 4.01 4.13 3h5qA1 THR 120 H 0.01 0.18 0.19 -0.55 8.28 8.12 3h5qA1 THR 120 HA 0.01 0.03 0.23 -0.75 4.39 3.91 3h5qA1 THR 120 HB 0.04 0.02 0.13 -0.04 4.32 4.47 3h5qA1 THR 120 HG23 0.05 0.02 -0.17 -0.04 1.22 1.07 3h5qA1 ILE 121 H 0.06 0.39 -0.13 -0.55 8.25 8.01 3h5qA1 ILE 121 HA 0.13 0.11 0.37 -0.75 4.18 4.03 3h5qA1 ILE 121 HB 0.08 0.01 -0.23 -0.04 1.89 1.70 3h5qA1 ILE 121 HG12 0.20 0.05 -0.21 -0.04 1.49 1.50 3h5qA1 ILE 121 HG13 0.11 -0.07 -0.15 -0.04 1.21 1.06 3h5qA1 ILE 121 HG23 0.15 0.00 -0.25 -0.04 0.93 0.78 3h5qA1 ILE 121 HD13 0.07 0.04 -0.36 -0.04 0.88 0.59 3h5qA1 ASP 122 H 0.04 0.19 -0.20 -0.55 8.40 7.88 3h5qA1 ASP 122 HA 0.05 0.08 0.46 -0.75 4.63 4.47 3h5qA1 ASP 122 HB2 0.02 0.14 0.12 -0.04 2.71 2.95 3h5qA1 ASP 122 HB3 0.02 -0.00 -0.04 -0.04 2.70 2.64 3h5qA1 LYS 123 H 0.02 0.46 -0.26 -0.55 8.42 8.08 3h5qA1 LYS 123 HA 0.00 -0.05 0.24 -0.75 4.32 3.76 3h5qA1 LYS 123 HB2 0.01 0.14 0.05 -0.04 1.87 2.02 3h5qA1 LYS 123 HB3 0.00 -0.02 -0.05 -0.04 1.79 1.68 3h5qA1 LYS 123 HG2 0.00 -0.15 0.07 -0.04 1.46 1.34 3h5qA1 LYS 123 HG3 0.01 0.10 -0.14 -0.04 1.46 1.39 3h5qA1 LYS 123 HD2 -0.00 -0.04 -0.14 -0.04 1.69 1.46 3h5qA1 LYS 123 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 3h5qA1 LYS 123 HE2 0.00 -0.01 0.04 -0.04 2.99 2.99 3h5qA1 LYS 123 HE3 0.00 0.31 -0.25 -0.04 2.99 3.01 3h5qA1 LEU 124 H -0.03 0.48 -0.15 -0.55 8.37 8.13 3h5qA1 LEU 124 HA -0.16 0.03 0.42 -0.75 4.35 3.88 3h5qA1 LEU 124 HB2 -0.22 0.08 0.04 -0.04 1.64 1.50 3h5qA1 LEU 124 HB3 -1.28 0.00 -0.05 -0.04 1.64 0.28 3h5qA1 LEU 124 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 3h5qA1 LEU 124 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.77 3h5qA1 LEU 124 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 3h5qA1 GLU 125 H 0.03 0.33 -0.54 -0.55 8.60 7.88 3h5qA1 GLU 125 HA 0.18 0.16 0.46 -0.75 4.29 4.33 3h5qA1 GLU 125 HB2 0.08 0.10 0.12 -0.04 2.09 2.34 3h5qA1 GLU 125 HB3 0.09 -0.10 0.10 -0.04 1.99 2.04 3h5qA1 GLU 125 HG2 0.23 0.19 -0.01 -0.04 2.34 2.72 3h5qA1 GLU 125 HG3 0.24 0.16 -0.02 -0.04 2.34 2.68 3h5qA1 ALA 126 H -0.01 0.38 -0.62 -0.55 8.40 7.61 3h5qA1 ALA 126 HA 0.01 -0.02 0.58 -0.75 4.34 4.16 3h5qA1 ALA 126 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 3h5qA1 ILE 127 H -0.03 0.51 -0.33 -0.55 8.25 7.86 3h5qA1 ILE 127 HA -0.01 0.03 0.69 -0.75 4.18 4.13 3h5qA1 ILE 127 HB -0.07 0.15 0.14 -0.04 1.89 2.07 3h5qA1 ILE 127 HG12 -0.06 -0.03 -0.09 -0.04 1.49 1.27 3h5qA1 ILE 127 HG13 -0.07 -0.02 -0.08 -0.04 1.21 1.00 3h5qA1 ILE 127 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 3h5qA1 ILE 127 HD13 -0.24 -0.00 -0.07 -0.04 0.88 0.52 3h5qA1 ASP 128 H 0.01 0.13 0.14 -0.55 8.40 8.14 3h5qA1 ASP 128 HA 0.03 0.07 0.44 -0.75 4.63 4.41 3h5qA1 ASP 128 HB2 0.01 -0.08 0.17 -0.04 2.71 2.77 3h5qA1 ASP 128 HB3 0.01 0.02 -0.01 -0.04 2.70 2.68 3h5qA1 GLY 129 H 0.05 0.13 0.17 -0.55 8.43 8.23 3h5qA1 GLY 129 HA2 0.04 -0.07 0.36 -0.51 4.01 3.83 3h5qA1 GLY 129 HA3 0.04 0.29 0.61 -0.51 4.01 4.44 3h5qA1 PHE 130 H 0.16 0.32 -0.48 -0.55 8.34 7.80 3h5qA1 PHE 130 HA -0.11 0.24 0.45 -0.75 4.62 4.46 3h5qA1 PHE 130 HB2 -0.12 -0.10 0.01 -0.04 3.15 2.90 3h5qA1 PHE 130 HB3 -0.05 0.05 -0.01 -0.04 3.06 3.01 3h5qA1 PHE 130 HD2 -0.18 -0.04 -0.26 -0.04 7.28 6.75 3h5qA1 PHE 130 HE2 -0.42 -0.03 -0.16 -0.04 7.38 6.72 3h5qA1 PHE 130 HZ -0.03 -0.03 -0.14 -0.04 7.32 7.08 3h5qA1 HIS 131 H -1.35 0.65 0.39 -0.55 8.41 7.54 3h5qA1 HIS 131 HA -0.25 0.06 0.68 -0.75 4.63 4.37 3h5qA1 HIS 131 HB2 -0.15 -0.18 0.08 -0.04 3.26 2.97 3h5qA1 HIS 131 HB3 -0.15 0.13 -0.29 -0.04 3.20 2.86 3h5qA1 HIS 131 HD2 -0.17 0.37 0.05 -0.04 6.97 7.17 3h5qA1 HIS 131 HE1 -0.11 0.01 -0.17 -0.04 7.75 7.44 3h5qA1 VAL 132 H -0.06 0.11 0.10 -0.55 8.24 7.84 3h5qA1 VAL 132 HA -0.23 0.35 0.97 -0.75 4.13 4.46 3h5qA1 VAL 132 HB -0.00 -0.02 0.21 -0.04 2.12 2.27 3h5qA1 VAL 132 HG13 0.09 0.03 -0.25 -0.04 0.97 0.80 3h5qA1 VAL 132 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 3h5qA1 GLU 133 H 0.36 0.14 -0.19 -0.55 8.60 8.37 3h5qA1 GLU 133 HA 0.02 0.14 0.53 -0.75 4.29 4.23 3h5qA1 GLU 133 HB2 -0.03 0.04 0.14 -0.04 2.09 2.20 3h5qA1 GLU 133 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 3h5qA1 GLU 133 HG2 0.04 -0.09 0.03 -0.04 2.34 2.28 3h5qA1 GLU 133 HG3 -0.05 0.02 0.02 -0.04 2.34 2.29 3h5qA1 ILE 134 H 0.01 0.53 -0.16 -0.55 8.25 8.08 3h5qA1 ILE 134 HA 0.05 0.12 0.87 -0.75 4.18 4.47 3h5qA1 ILE 134 HB 0.06 -0.10 0.02 -0.04 1.89 1.83 3h5qA1 ILE 134 HG12 0.02 0.08 -0.01 -0.04 1.49 1.54 3h5qA1 ILE 134 HG13 0.06 -0.01 -0.10 -0.04 1.21 1.12 3h5qA1 ILE 134 HG23 0.00 0.01 -0.15 -0.04 0.93 0.76 3h5qA1 ILE 134 HD13 0.18 0.01 -0.12 -0.04 0.88 0.90 3h5qA1 ASP 135 H 0.03 0.07 0.14 -0.55 8.40 8.10 3h5qA1 ASP 135 HA 0.00 0.26 0.71 -0.75 4.63 4.85 3h5qA1 ASP 135 HB2 0.01 -0.05 0.20 -0.04 2.71 2.83 3h5qA1 ASP 135 HB3 0.01 0.10 0.09 -0.04 2.70 2.86 3h5qA1 GLU 136 H 0.02 0.17 0.17 -0.55 8.60 8.41 3h5qA1 GLU 136 HA 0.07 0.18 0.40 -0.75 4.29 4.19 3h5qA1 GLU 136 HB2 0.03 -0.08 0.18 -0.04 2.09 2.17 3h5qA1 GLU 136 HB3 0.05 0.09 0.01 -0.04 1.99 2.09 3h5qA1 GLU 136 HG2 0.00 0.11 0.06 -0.04 2.34 2.47 3h5qA1 GLU 136 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.37 3h5qA1 ALA 137 H 0.04 0.08 -0.05 -0.55 8.40 7.92 3h5qA1 ALA 137 HA 0.05 0.13 0.33 -0.75 4.34 4.09 3h5qA1 ALA 137 HB3 0.03 0.02 0.05 -0.04 1.41 1.46 3h5qA1 THR 138 H 0.06 0.01 -0.47 -0.55 8.28 7.33 3h5qA1 THR 138 HA 0.04 0.08 0.48 -0.75 4.39 4.24 3h5qA1 THR 138 HB 0.07 0.05 0.08 -0.04 4.32 4.47 3h5qA1 THR 138 HG23 0.04 0.03 -0.06 -0.04 1.22 1.20 3h5qA1 PHE 139 H 0.21 0.55 -0.11 -0.55 8.34 8.44 3h5qA1 PHE 139 HA 0.03 0.03 0.36 -0.75 4.62 4.28 3h5qA1 PHE 139 HB2 0.02 0.04 -0.02 -0.04 3.15 3.15 3h5qA1 PHE 139 HB3 0.01 0.09 0.11 -0.04 3.06 3.23 3h5qA1 PHE 139 HD2 0.03 -0.03 -0.17 -0.04 7.28 7.07 3h5qA1 PHE 139 HE2 0.03 0.09 -0.26 -0.04 7.38 7.21 3h5qA1 PHE 139 HZ 0.02 0.03 -0.46 -0.04 7.32 6.88 3h5qA1 VAL 140 H 0.14 0.43 -0.22 -0.55 8.24 8.04 3h5qA1 VAL 140 HA -0.13 0.07 0.26 -0.75 4.13 3.58 3h5qA1 VAL 140 HB 0.04 0.01 0.09 -0.04 2.12 2.22 3h5qA1 VAL 140 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.65 3h5qA1 VAL 140 HG23 0.10 0.02 -0.03 -0.04 0.95 1.00 3h5qA1 LYS 141 H 0.01 0.42 -0.16 -0.55 8.42 8.13 3h5qA1 LYS 141 HA -0.01 0.02 0.44 -0.75 4.32 4.02 3h5qA1 LYS 141 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 3h5qA1 LYS 141 HB3 0.02 0.10 0.20 -0.04 1.79 2.07 3h5qA1 LYS 141 HG2 0.00 0.03 -0.24 -0.04 1.46 1.22 3h5qA1 LYS 141 HG3 0.00 -0.03 0.00 -0.04 1.46 1.39 3h5qA1 LYS 141 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3h5qA1 LYS 141 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 3h5qA1 LYS 141 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 3h5qA1 LYS 141 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 3h5qA1 LEU 142 H -0.01 0.61 -0.12 -0.55 8.37 8.30 3h5qA1 LEU 142 HA -0.00 -0.02 0.50 -0.75 4.35 4.08 3h5qA1 LEU 142 HB2 -0.01 0.09 0.15 -0.04 1.64 1.82 3h5qA1 LEU 142 HB3 0.03 0.12 0.02 -0.04 1.64 1.77 3h5qA1 LEU 142 HG 0.03 0.09 0.07 -0.04 1.64 1.79 3h5qA1 LEU 142 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 3h5qA1 LEU 142 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 3h5qA1 VAL 143 H -0.18 0.62 -0.18 -0.55 8.24 7.95 3h5qA1 VAL 143 HA -0.10 -0.05 0.25 -0.75 4.13 3.47 3h5qA1 VAL 143 HB -0.25 0.07 -0.00 -0.04 2.12 1.90 3h5qA1 VAL 143 HG13 -0.13 0.00 -0.30 -0.04 0.97 0.50 3h5qA1 VAL 143 HG23 -0.56 0.06 -0.16 -0.04 0.95 0.25 3h5qA1 ASN 144 H -0.07 0.54 -0.15 -0.55 8.53 8.31 3h5qA1 ASN 144 HA -0.04 0.07 0.42 -0.75 4.76 4.46 3h5qA1 ASN 144 HB2 -0.03 0.04 0.19 -0.04 2.88 3.04 3h5qA1 ASN 144 HB3 -0.02 -0.07 0.07 -0.04 2.79 2.74 3h5qA1 ASN 144 HD21 -0.02 0.49 0.24 -0.04 7.03 7.70 3h5qA1 ASN 144 HD22 -0.02 -0.12 -0.01 -0.04 7.74 7.55 3h5qA1 GLU 145 H -0.02 0.41 -0.24 -0.55 8.60 8.20 3h5qA1 GLU 145 HA -0.01 0.10 0.53 -0.75 4.29 4.16 3h5qA1 GLU 145 HB2 -0.00 0.09 0.16 -0.04 2.09 2.30 3h5qA1 GLU 145 HB3 0.00 -0.07 0.02 -0.04 1.99 1.89 3h5qA1 GLU 145 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.26 3h5qA1 GLU 145 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 3h5qA1 ASN 146 H -0.01 0.56 0.05 -0.55 8.53 8.59 3h5qA1 ASN 146 HA 0.01 0.00 0.90 -0.75 4.76 4.92 3h5qA1 ASN 146 HB2 0.04 0.15 0.07 -0.04 2.88 3.10 3h5qA1 ASN 146 HB3 0.05 0.00 0.09 -0.04 2.79 2.89 3h5qA1 ASN 146 HD21 0.02 -0.08 -0.09 -0.04 7.03 6.83 3h5qA1 ASN 146 HD22 0.03 0.03 -0.04 -0.04 7.74 7.71 3h5qA1 LYS 147 H -0.03 0.41 -0.02 -0.55 8.42 8.23 3h5qA1 LYS 147 HA -0.05 0.15 0.35 -0.75 4.32 4.02 3h5qA1 LYS 147 HB2 -0.01 0.19 -0.09 -0.04 1.87 1.91 3h5qA1 LYS 147 HB3 -0.03 0.05 0.04 -0.04 1.79 1.81 3h5qA1 LYS 147 HG2 -0.02 -0.02 -0.23 -0.04 1.46 1.15 3h5qA1 LYS 147 HG3 -0.02 -0.04 -0.16 -0.04 1.46 1.20 3h5qA1 LYS 147 HD2 -0.03 -0.04 -0.49 -0.04 1.69 1.10 3h5qA1 LYS 147 HD3 -0.04 0.04 -0.06 -0.04 1.68 1.58 3h5qA1 LYS 147 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 3h5qA1 LYS 147 HE3 -0.02 0.06 -0.05 -0.04 2.99 2.93 3h5qA1 VAL 148 H -0.00 0.15 -0.40 -0.55 8.24 7.43 3h5qA1 VAL 148 HA -0.07 0.29 0.64 -0.75 4.13 4.25 3h5qA1 VAL 148 HB -0.08 0.17 -0.10 -0.04 2.12 2.07 3h5qA1 VAL 148 HG13 0.09 0.00 -0.17 -0.04 0.97 0.85 3h5qA1 VAL 148 HG23 -0.36 -0.04 -0.12 -0.04 0.95 0.39 3h5qA1 ALA 149 H -0.00 0.62 0.31 -0.55 8.40 8.78 3h5qA1 ALA 149 HA 0.40 0.07 0.30 -0.75 4.34 4.35 3h5qA1 ALA 149 HB3 0.03 0.01 -0.02 -0.04 1.41 1.40 3h5qA1 VAL 150 H 0.42 0.22 0.12 -0.55 8.24 8.45 3h5qA1 VAL 150 HA 0.33 0.38 1.00 -0.75 4.13 5.08 3h5qA1 VAL 150 HB 0.55 -0.06 -0.01 -0.04 2.12 2.56 3h5qA1 VAL 150 HG13 0.21 -0.01 -0.27 -0.04 0.97 0.86 3h5qA1 VAL 150 HG23 0.20 -0.03 -0.24 -0.04 0.95 0.83 3h5qA1 VAL 151 H 0.07 0.72 0.35 -0.55 8.24 8.84 3h5qA1 VAL 151 HA -0.00 0.11 0.89 -0.75 4.13 4.38 3h5qA1 VAL 151 HB -0.18 -0.01 0.12 -0.04 2.12 2.01 3h5qA1 VAL 151 HG13 -0.19 -0.03 -0.05 -0.04 0.97 0.66 3h5qA1 VAL 151 HG23 -0.56 0.03 -0.14 -0.04 0.95 0.24 3h5qA1 GLY 152 H -0.03 0.07 0.14 -0.55 8.43 8.06 3h5qA1 GLY 152 HA2 0.01 0.24 0.62 -0.51 4.01 4.37 3h5qA1 GLY 152 HA3 -0.01 -0.12 0.35 -0.51 4.01 3.72 3h5qA1 GLN 153 H -0.01 -0.06 0.23 -0.55 8.47 8.08 3h5qA1 GLN 153 HA -0.03 0.09 0.37 -0.75 4.36 4.03 3h5qA1 GLN 153 HB2 -0.02 -0.12 0.14 -0.04 2.15 2.11 3h5qA1 GLN 153 HB3 -0.02 0.12 0.05 -0.04 2.02 2.12 3h5qA1 GLN 153 HG2 -0.01 0.08 0.16 -0.04 2.40 2.59 3h5qA1 GLN 153 HG3 -0.01 -0.10 0.05 -0.04 2.39 2.28 3h5qA1 GLN 153 HE21 -0.00 0.00 -0.05 -0.04 6.97 6.88 3h5qA1 GLN 153 HE22 -0.00 0.15 -0.19 -0.04 7.69 7.62 3h5qA1 SER 154 H -0.04 0.13 0.14 -0.55 8.46 8.14 3h5qA1 SER 154 HA -0.05 0.11 0.62 -0.75 4.49 4.42 3h5qA1 SER 154 HB2 -0.04 -0.15 0.12 -0.04 3.95 3.85 3h5qA1 SER 154 HB3 -0.05 0.13 0.10 -0.04 3.93 4.06 3h5qA1 GLY 155 H -0.03 0.10 0.12 -0.55 8.43 8.07 3h5qA1 GLY 155 HA2 -0.02 0.13 0.26 -0.51 4.01 3.87 3h5qA1 GLY 155 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.78 3h5qA1 ASN 156 H -0.02 0.04 -0.28 -0.55 8.53 7.72 3h5qA1 ASN 156 HA -0.02 0.24 0.79 -0.75 4.76 5.01 3h5qA1 ASN 156 HB2 -0.02 -0.01 -0.26 -0.04 2.88 2.55 3h5qA1 ASN 156 HB3 -0.02 -0.07 0.10 -0.04 2.79 2.76 3h5qA1 ASN 156 HD21 -0.03 0.14 0.10 -0.04 7.03 7.19 3h5qA1 ASN 156 HD22 -0.02 -0.05 0.08 -0.04 7.74 7.70 3h5qA1 LEU 157 H -0.02 0.19 -0.13 -0.55 8.37 7.86 3h5qA1 LEU 157 HA -0.02 0.19 0.72 -0.75 4.35 4.48 3h5qA1 LEU 157 HB2 -0.02 -0.11 0.03 -0.04 1.64 1.50 3h5qA1 LEU 157 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.59 3h5qA1 LEU 157 HG -0.02 0.09 -0.02 -0.04 1.64 1.64 3h5qA1 LEU 157 HD13 -0.02 0.02 -0.16 -0.04 0.93 0.73 3h5qA1 LEU 157 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.83 3h5qA1 THR 158 H -0.02 0.30 0.12 -0.55 8.28 8.12 3h5qA1 THR 158 HA -0.02 0.08 0.28 -0.75 4.39 3.98 3h5qA1 THR 158 HB -0.01 -0.11 0.09 -0.04 4.32 4.24 3h5qA1 THR 158 HG23 -0.02 0.06 -0.10 -0.04 1.22 1.12 3h5qA1 PRO 159 HA -0.03 0.06 0.37 -0.51 4.44 4.33 3h5qA1 PRO 159 HB2 -0.07 0.05 -0.08 -0.04 2.28 2.14 3h5qA1 PRO 159 HB3 -0.04 0.01 0.02 -0.04 2.02 1.97 3h5qA1 PRO 159 HG2 -0.05 0.08 -0.10 -0.04 2.03 1.92 3h5qA1 PRO 159 HG3 -0.04 0.10 -0.03 -0.04 2.03 2.02 3h5qA1 PRO 159 HD2 -0.03 0.05 -0.28 -0.04 3.68 3.38 3h5qA1 PRO 159 HD3 -0.03 0.19 -0.41 -0.04 3.65 3.36 3h5qA1 ALA 160 H -0.04 0.17 -0.33 -0.55 8.40 7.65 3h5qA1 ALA 160 HA -0.07 0.05 0.43 -0.75 4.34 3.99 3h5qA1 ALA 160 HB3 -0.04 0.05 0.00 -0.04 1.41 1.38 3h5qA1 ASP 161 H -0.00 0.28 -0.32 -0.55 8.40 7.82 3h5qA1 ASP 161 HA 0.07 0.04 0.40 -0.75 4.63 4.39 3h5qA1 ASP 161 HB2 0.01 0.10 0.01 -0.04 2.71 2.80 3h5qA1 ASP 161 HB3 -0.00 0.15 0.07 -0.04 2.70 2.88 3h5qA1 LYS 162 H 0.01 0.49 -0.05 -0.55 8.42 8.31 3h5qA1 LYS 162 HA 0.05 0.01 0.45 -0.75 4.32 4.07 3h5qA1 LYS 162 HB2 -0.01 0.11 0.13 -0.04 1.87 2.06 3h5qA1 LYS 162 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.67 3h5qA1 LYS 162 HG2 -0.00 -0.06 0.00 -0.04 1.46 1.36 3h5qA1 LYS 162 HG3 -0.01 0.23 -0.04 -0.04 1.46 1.60 3h5qA1 LYS 162 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 3h5qA1 LYS 162 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 3h5qA1 LYS 162 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 3h5qA1 LYS 162 HE3 -0.02 0.19 -0.12 -0.04 2.99 2.99 3h5qA1 LYS 163 H 0.01 0.50 -0.33 -0.55 8.42 8.04 3h5qA1 LYS 163 HA 0.02 -0.02 0.33 -0.75 4.32 3.90 3h5qA1 LYS 163 HB2 -0.13 0.06 0.08 -0.04 1.87 1.84 3h5qA1 LYS 163 HB3 -0.12 0.12 0.13 -0.04 1.79 1.88 3h5qA1 LYS 163 HG2 -0.25 -0.05 -0.12 -0.04 1.46 0.99 3h5qA1 LYS 163 HG3 -0.16 -0.08 0.00 -0.04 1.46 1.19 3h5qA1 LYS 163 HD2 -0.37 0.03 -0.03 -0.04 1.69 1.29 3h5qA1 LYS 163 HD3 -1.07 -0.00 -0.16 -0.04 1.68 0.41 3h5qA1 LYS 163 HE2 -0.52 0.25 -0.01 -0.04 2.99 2.67 3h5qA1 LYS 163 HE3 -0.80 -0.10 -0.04 -0.04 2.99 2.01 3h5qA1 LEU 164 H 0.16 0.68 -0.01 -0.55 8.37 8.65 3h5qA1 LEU 164 HA 0.23 -0.03 0.27 -0.75 4.35 4.07 3h5qA1 LEU 164 HB2 0.23 0.05 0.08 -0.04 1.64 1.96 3h5qA1 LEU 164 HB3 0.14 0.07 0.09 -0.04 1.64 1.89 3h5qA1 LEU 164 HG 0.11 -0.03 -0.15 -0.04 1.64 1.53 3h5qA1 LEU 164 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.85 3h5qA1 LEU 164 HD23 0.14 0.01 -0.09 -0.04 0.89 0.92 3h5qA1 TYR 165 H 0.20 0.73 -0.13 -0.55 8.29 8.54 3h5qA1 TYR 165 HA 0.03 0.02 0.44 -0.75 4.56 4.30 3h5qA1 TYR 165 HB2 0.01 0.04 0.08 -0.04 3.06 3.15 3h5qA1 TYR 165 HB3 0.01 0.14 0.11 -0.04 2.98 3.19 3h5qA1 TYR 165 HD2 -0.01 0.05 -0.08 -0.04 7.15 7.07 3h5qA1 TYR 165 HE2 -0.06 -0.02 -0.05 -0.04 6.85 6.68 3h5qA1 ALA 166 H 0.11 0.50 -0.23 -0.55 8.40 8.23 3h5qA1 ALA 166 HA -0.09 -0.03 0.36 -0.75 4.34 3.82 3h5qA1 ALA 166 HB3 0.04 0.03 0.10 -0.04 1.41 1.55 3h5qA1 LEU 167 H 0.05 0.57 -0.19 -0.55 8.37 8.25 3h5qA1 LEU 167 HA 0.01 -0.01 0.43 -0.75 4.35 4.02 3h5qA1 LEU 167 HB2 0.14 0.02 0.05 -0.04 1.64 1.80 3h5qA1 LEU 167 HB3 0.07 0.14 0.08 -0.04 1.64 1.89 3h5qA1 LEU 167 HG 0.01 -0.00 -0.25 -0.04 1.64 1.36 3h5qA1 LEU 167 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.89 3h5qA1 LEU 167 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 3h5qA1 ARG 168 H -0.04 0.75 -0.11 -0.55 8.46 8.51 3h5qA1 ARG 168 HA -0.03 -0.02 0.26 -0.75 4.34 3.80 3h5qA1 ARG 168 HB2 -0.14 0.16 0.12 -0.04 1.90 2.00 3h5qA1 ARG 168 HB3 -0.04 -0.15 -0.42 -0.04 1.80 1.15 3h5qA1 ARG 168 HG2 0.03 0.00 -0.06 -0.04 1.67 1.60 3h5qA1 ARG 168 HG3 0.03 0.09 0.01 -0.04 1.67 1.76 3h5qA1 ARG 168 HD2 0.09 -0.04 -0.10 -0.04 3.22 3.13 3h5qA1 ARG 168 HD3 0.12 -0.04 -0.26 -0.04 3.22 2.99 3h5qA1 ASP 169 H -0.28 0.60 -0.35 -0.55 8.40 7.82 3h5qA1 ASP 169 HA -0.16 -0.08 0.29 -0.75 4.63 3.92 3h5qA1 ASP 169 HB2 -0.55 0.19 0.12 -0.04 2.71 2.42 3h5qA1 ASP 169 HB3 -0.18 0.10 0.03 -0.04 2.70 2.61 3h5qA1 VAL 170 H -0.07 0.50 -0.43 -0.55 8.24 7.69 3h5qA1 VAL 170 HA -0.03 0.13 0.92 -0.75 4.13 4.39 3h5qA1 VAL 170 HB -0.01 -0.08 0.18 -0.04 2.12 2.17 3h5qA1 VAL 170 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.81 3h5qA1 VAL 170 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 3h5qA1 THR 171 H -0.05 0.31 -0.13 -0.55 8.28 7.86 3h5qA1 THR 171 HA -0.02 0.18 0.93 -0.75 4.39 4.73 3h5qA1 THR 171 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 3h5qA1 THR 171 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.00 3h5qA1 GLY 172 H -0.05 0.13 0.01 -0.55 8.43 7.97 3h5qA1 GLY 172 HA2 -0.07 -0.03 0.31 -0.51 4.01 3.70 3h5qA1 GLY 172 HA3 -0.11 0.10 0.38 -0.51 4.01 3.88 3h5qA1 THR 173 H -0.04 0.39 -0.00 -0.55 8.28 8.07 3h5qA1 THR 173 HA -0.01 0.21 0.72 -0.75 4.39 4.56 3h5qA1 THR 173 HB 0.05 0.01 0.14 -0.04 4.32 4.47 3h5qA1 THR 173 HG23 -0.04 0.05 -0.20 -0.04 1.22 0.98 3h5qA1 VAL 174 H 0.02 0.08 -0.13 -0.55 8.24 7.66 3h5qA1 VAL 174 HA 0.08 0.15 0.46 -0.75 4.13 4.07 3h5qA1 VAL 174 HB 0.10 -0.04 0.05 -0.04 2.12 2.19 3h5qA1 VAL 174 HG13 0.24 0.01 -0.13 -0.04 0.97 1.04 3h5qA1 VAL 174 HG23 -0.14 0.04 -0.22 -0.04 0.95 0.58 3h5qA1 ASN 175 H 0.17 0.08 -0.14 -0.55 8.53 8.09 3h5qA1 ASN 175 HA 0.20 0.12 0.32 -0.75 4.76 4.65 3h5qA1 ASN 175 HB2 0.15 -0.03 0.04 -0.04 2.88 3.00 3h5qA1 ASN 175 HB3 0.16 0.03 0.15 -0.04 2.79 3.09 3h5qA1 ASN 175 HD21 -0.09 -0.03 -0.01 -0.04 7.03 6.86 3h5qA1 ASN 175 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 3h5qA1 SER 176 H 0.12 0.65 0.16 -0.55 8.46 8.84 3h5qA1 SER 176 HA -0.19 0.17 0.84 -0.75 4.49 4.55 3h5qA1 SER 176 HB2 -0.10 0.11 -0.05 -0.04 3.95 3.87 3h5qA1 SER 176 HB3 0.10 0.12 -0.08 -0.04 3.93 4.03 3h5qA1 ILE 177 H -0.09 0.22 0.12 -0.55 8.25 7.95 3h5qA1 ILE 177 HA 0.02 0.04 0.27 -0.75 4.18 3.75 3h5qA1 ILE 177 HB -0.04 0.05 0.13 -0.04 1.89 1.99 3h5qA1 ILE 177 HG12 -0.07 -0.00 0.04 -0.04 1.49 1.42 3h5qA1 ILE 177 HG13 -0.04 0.02 -0.02 -0.04 1.21 1.12 3h5qA1 ILE 177 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 3h5qA1 ILE 177 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.76 3h5qA1 PRO 178 HA 0.02 0.08 0.40 -0.51 4.44 4.43 3h5qA1 PRO 178 HB2 0.02 0.09 -0.09 -0.04 2.28 2.26 3h5qA1 PRO 178 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 3h5qA1 PRO 178 HG2 -0.00 0.06 -0.06 -0.04 2.03 1.98 3h5qA1 PRO 178 HG3 -0.02 0.03 0.04 -0.04 2.03 2.04 3h5qA1 PRO 178 HD2 -0.05 -0.03 -0.04 -0.04 3.68 3.51 3h5qA1 PRO 178 HD3 -0.03 0.13 0.10 -0.04 3.65 3.81 3h5qA1 LEU 179 H 0.04 0.14 -0.38 -0.55 8.37 7.61 3h5qA1 LEU 179 HA 0.07 0.09 0.43 -0.75 4.35 4.19 3h5qA1 LEU 179 HB2 0.09 0.12 0.12 -0.04 1.64 1.93 3h5qA1 LEU 179 HB3 0.09 0.00 0.04 -0.04 1.64 1.73 3h5qA1 LEU 179 HG 0.05 -0.09 -0.06 -0.04 1.64 1.50 3h5qA1 LEU 179 HD13 0.08 0.03 0.02 -0.04 0.93 1.03 3h5qA1 LEU 179 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.79 3h5qA1 ILE 180 H 0.08 0.54 0.03 -0.55 8.25 8.35 3h5qA1 ILE 180 HA 0.11 0.05 0.47 -0.75 4.18 4.05 3h5qA1 ILE 180 HB 0.12 0.00 0.13 -0.04 1.89 2.10 3h5qA1 ILE 180 HG12 0.36 -0.04 0.02 -0.04 1.49 1.78 3h5qA1 ILE 180 HG13 0.18 0.19 0.16 -0.04 1.21 1.70 3h5qA1 ILE 180 HG23 0.20 -0.02 -0.11 -0.04 0.93 0.96 3h5qA1 ILE 180 HD13 0.20 -0.06 -0.16 -0.04 0.88 0.81 3h5qA1 ALA 181 H 0.05 0.64 0.02 -0.55 8.40 8.56 3h5qA1 ALA 181 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 3h5qA1 ALA 181 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 3h5qA1 SER 182 H 0.03 0.41 -0.19 -0.55 8.46 8.17 3h5qA1 SER 182 HA 0.01 0.06 0.50 -0.75 4.49 4.31 3h5qA1 SER 182 HB2 0.03 0.01 -0.10 -0.04 3.95 3.85 3h5qA1 SER 182 HB3 0.03 -0.03 0.12 -0.04 3.93 4.01 3h5qA1 SER 183 H 0.03 0.35 -0.32 -0.55 8.46 7.98 3h5qA1 SER 183 HA 0.00 -0.01 0.36 -0.75 4.49 4.09 3h5qA1 SER 183 HB2 0.07 0.02 0.13 -0.04 3.95 4.13 3h5qA1 SER 183 HB3 0.02 0.06 0.22 -0.04 3.93 4.19 3h5qA1 ILE 184 H -0.05 0.62 -0.06 -0.55 8.25 8.21 3h5qA1 ILE 184 HA -0.22 -0.04 0.26 -0.75 4.18 3.42 3h5qA1 ILE 184 HB -0.10 0.15 0.08 -0.04 1.89 1.98 3h5qA1 ILE 184 HG12 -0.17 -0.07 -0.01 -0.04 1.49 1.20 3h5qA1 ILE 184 HG13 -0.07 0.11 0.05 -0.04 1.21 1.25 3h5qA1 ILE 184 HG23 -0.54 -0.03 -0.00 -0.04 0.93 0.31 3h5qA1 ILE 184 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 3h5qA1 SER 186 HA -0.02 -0.05 0.41 -0.75 4.49 4.07 3h5qA1 SER 186 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 3h5qA1 SER 186 HB3 -0.01 0.11 0.22 -0.04 3.93 4.21 3h5qA1 LYS 187 H -0.06 0.51 -0.58 -0.55 8.42 7.73 3h5qA1 LYS 187 HA -0.03 -0.01 0.50 -0.75 4.32 4.03 3h5qA1 LYS 187 HB2 -0.09 0.13 0.16 -0.04 1.87 2.02 3h5qA1 LYS 187 HB3 -0.04 -0.11 0.04 -0.04 1.79 1.64 3h5qA1 LYS 187 HG2 -0.04 -0.07 -0.06 -0.04 1.46 1.25 3h5qA1 LYS 187 HG3 -0.06 0.30 0.02 -0.04 1.46 1.67 3h5qA1 LYS 187 HD2 -0.06 -0.08 -0.04 -0.04 1.69 1.47 3h5qA1 LYS 187 HD3 -0.06 -0.05 -0.08 -0.04 1.68 1.44 3h5qA1 LYS 187 HE2 -0.11 0.00 -0.04 -0.04 2.99 2.80 3h5qA1 LYS 187 HE3 -0.14 -0.11 -0.07 -0.04 2.99 2.63 3h5qA1 LYS 188 H -0.07 0.47 0.17 -0.55 8.42 8.44 3h5qA1 LYS 188 HA -0.01 0.02 0.33 -0.75 4.32 3.91 3h5qA1 LYS 188 HB2 -0.04 0.05 -0.08 -0.04 1.87 1.76 3h5qA1 LYS 188 HB3 -0.01 -0.01 -0.08 -0.04 1.79 1.65 3h5qA1 LYS 188 HG2 -0.16 0.28 0.05 -0.04 1.46 1.59 3h5qA1 LYS 188 HG3 -0.04 -0.06 -0.08 -0.04 1.46 1.24 3h5qA1 LYS 188 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.48 3h5qA1 LYS 188 HD3 0.03 -0.08 -0.03 -0.04 1.68 1.56 3h5qA1 LYS 188 HE2 0.09 -0.03 -0.29 -0.04 2.99 2.72 3h5qA1 LYS 188 HE3 0.03 0.03 -0.09 -0.04 2.99 2.92 3h5qA1 ILE 189 H -0.02 0.16 -0.31 -0.55 8.25 7.53 3h5qA1 ILE 189 HA -0.00 0.13 0.41 -0.75 4.18 3.96 3h5qA1 ILE 189 HB -0.01 0.10 0.10 -0.04 1.89 2.04 3h5qA1 ILE 189 HG12 -0.00 0.05 -0.08 -0.04 1.49 1.41 3h5qA1 ILE 189 HG13 -0.01 -0.12 -0.14 -0.04 1.21 0.91 3h5qA1 ILE 189 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 3h5qA1 ILE 189 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 3h5qA1 ALA 190 H -0.01 0.70 -0.00 -0.55 8.40 8.54 3h5qA1 ALA 190 HA -0.00 0.04 0.44 -0.75 4.34 4.07 3h5qA1 ALA 190 HB3 -0.01 0.01 0.21 -0.04 1.41 1.58 3h5qA1 ALA 191 H -0.00 0.29 -0.48 -0.55 8.40 7.66 3h5qA1 ALA 191 HA 0.00 -0.00 0.46 -0.75 4.34 4.05 3h5qA1 ALA 191 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 3h5qA1 GLY 192 H 0.01 0.49 -0.36 -0.55 8.43 8.03 3h5qA1 GLY 192 HA2 0.02 0.11 0.32 -0.51 4.01 3.95 3h5qA1 GLY 192 HA3 0.04 0.01 0.57 -0.51 4.01 4.12 3h5qA1 ALA 193 H 0.02 0.15 -0.16 -0.55 8.40 7.86 3h5qA1 ALA 193 HA 0.02 -0.02 0.37 -0.75 4.34 3.96 3h5qA1 ALA 193 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 3h5qA1 ASP 194 H 0.01 0.26 0.37 -0.55 8.40 8.49 3h5qA1 ASP 194 HA 0.01 0.12 0.77 -0.75 4.63 4.77 3h5qA1 ASP 194 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 3h5qA1 ASP 194 HB3 0.00 -0.04 0.08 -0.04 2.70 2.70 3h5qA1 ALA 195 H 0.01 0.42 0.16 -0.55 8.40 8.45 3h5qA1 ALA 195 HA 0.01 0.23 0.47 -0.75 4.34 4.29 3h5qA1 ALA 195 HB3 0.00 -0.02 -0.13 -0.04 1.41 1.22 3h5qA1 ILE 196 H 0.01 0.65 0.25 -0.55 8.25 8.61 3h5qA1 ILE 196 HA 0.01 0.27 0.97 -0.75 4.18 4.68 3h5qA1 ILE 196 HB 0.01 0.00 -0.03 -0.04 1.89 1.83 3h5qA1 ILE 196 HG12 0.01 -0.01 -0.23 -0.04 1.49 1.22 3h5qA1 ILE 196 HG13 0.01 -0.05 -0.83 -0.04 1.21 0.30 3h5qA1 ILE 196 HG23 0.02 -0.03 -0.23 -0.04 0.93 0.65 3h5qA1 ILE 196 HD13 -0.00 0.02 -0.28 -0.04 0.88 0.57 3h5qA1 VAL 197 H 0.02 0.77 0.36 -0.55 8.24 8.83 3h5qA1 VAL 197 HA 0.01 0.19 0.98 -0.75 4.13 4.56 3h5qA1 VAL 197 HB 0.00 -0.06 0.02 -0.04 2.12 2.04 3h5qA1 VAL 197 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 3h5qA1 VAL 197 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.78 3h5qA1 LEU 198 H 0.01 0.31 0.24 -0.55 8.37 8.38 3h5qA1 LEU 198 HA 0.07 0.24 1.08 -0.75 4.35 4.98 3h5qA1 LEU 198 HB2 0.02 0.00 0.17 -0.04 1.64 1.79 3h5qA1 LEU 198 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.60 3h5qA1 LEU 198 HG 0.02 -0.05 -0.24 -0.04 1.64 1.34 3h5qA1 LEU 198 HD13 0.01 0.03 -0.03 -0.04 0.93 0.89 3h5qA1 LEU 198 HD23 0.06 0.00 -0.08 -0.04 0.89 0.83 3h5qA1 ASP 199 H 0.02 0.88 0.38 -0.55 8.40 9.13 3h5qA1 ASP 199 HA 0.00 0.18 0.97 -0.75 4.63 5.03 3h5qA1 ASP 199 HB2 -0.02 0.03 -0.00 -0.04 2.71 2.67 3h5qA1 ASP 199 HB3 -0.03 -0.11 0.27 -0.04 2.70 2.79 3h5qA1 VAL 200 H 0.02 0.81 0.25 -0.55 8.24 8.76 3h5qA1 VAL 200 HA 0.06 0.00 0.92 -0.75 4.13 4.35 3h5qA1 VAL 200 HB 0.02 0.03 0.18 -0.04 2.12 2.30 3h5qA1 VAL 200 HG13 0.04 0.04 -0.00 -0.04 0.97 1.01 3h5qA1 VAL 200 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 3h5qA1 LYS 201 H 0.06 0.05 0.19 -0.55 8.42 8.16 3h5qA1 LYS 201 HA 0.04 0.19 0.59 -0.75 4.32 4.39 3h5qA1 LYS 201 HB2 0.06 -0.10 0.05 -0.04 1.87 1.84 3h5qA1 LYS 201 HB3 0.05 0.06 -0.00 -0.04 1.79 1.85 3h5qA1 LYS 201 HG2 0.03 -0.16 0.03 -0.04 1.46 1.32 3h5qA1 LYS 201 HG3 0.03 0.25 -0.10 -0.04 1.46 1.60 3h5qA1 LYS 201 HD2 0.02 0.11 -0.15 -0.04 1.69 1.63 3h5qA1 LYS 201 HD3 0.01 -0.06 -0.28 -0.04 1.68 1.31 3h5qA1 LYS 201 HE2 -0.02 -0.11 -0.13 -0.04 2.99 2.69 3h5qA1 LYS 201 HE3 0.00 0.03 -0.22 -0.04 2.99 2.76 3h5qA1 THR 202 H 0.06 0.56 0.39 -0.55 8.28 8.74 3h5qA1 THR 202 HA 0.00 0.14 0.45 -0.75 4.39 4.22 3h5qA1 THR 202 HB -0.00 0.06 -0.19 -0.04 4.32 4.15 3h5qA1 THR 202 HG23 -0.04 0.01 -0.22 -0.04 1.22 0.93 3h5qA1 GLY 203 H -0.02 0.30 0.10 -0.55 8.43 8.26 3h5qA1 GLY 203 HA2 -0.01 0.09 0.42 -0.51 4.01 3.99 3h5qA1 GLY 203 HA3 0.02 0.16 0.82 -0.51 4.01 4.50 3h5qA1 SER 204 H 0.01 0.16 0.24 -0.55 8.46 8.33 3h5qA1 SER 204 HA 0.01 0.14 0.22 -0.75 4.49 4.10 3h5qA1 SER 204 HB2 0.01 -0.01 0.07 -0.04 3.95 3.99 3h5qA1 SER 204 HB3 0.01 0.02 0.16 -0.04 3.93 4.07 3h5qA1 GLY 205 H 0.03 0.13 -0.27 -0.55 8.43 7.77 3h5qA1 GLY 205 HA2 0.04 0.09 0.73 -0.51 4.01 4.37 3h5qA1 GLY 205 HA3 0.03 -0.09 0.27 -0.51 4.01 3.71 3h5qA1 ALA 206 H 0.04 0.46 -0.43 -0.55 8.40 7.92 3h5qA1 ALA 206 HA 0.08 0.18 0.61 -0.75 4.34 4.46 3h5qA1 ALA 206 HB3 0.05 0.05 -0.37 -0.04 1.41 1.10 3h5qA1 PHE 207 H 0.22 0.14 -0.02 -0.55 8.34 8.14 3h5qA1 PHE 207 HA 0.03 0.10 0.42 -0.75 4.62 4.42 3h5qA1 PHE 207 HB2 0.03 0.07 0.08 -0.04 3.15 3.29 3h5qA1 PHE 207 HB3 0.03 -0.02 0.10 -0.04 3.06 3.13 3h5qA1 PHE 207 HD2 0.04 -0.00 0.03 -0.04 7.28 7.31 3h5qA1 PHE 207 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.34 3h5qA1 PHE 207 HZ 0.07 0.00 -0.14 -0.04 7.32 7.21 3h5qA1 LYS 209 HA -0.02 0.12 0.16 -0.75 4.32 3.83 3h5qA1 LYS 209 HB2 -0.04 -0.08 0.04 -0.04 1.87 1.75 3h5qA1 LYS 209 HB3 -0.02 -0.10 -0.09 -0.04 1.79 1.54 3h5qA1 LYS 209 HG2 -0.04 0.20 -0.36 -0.04 1.46 1.22 3h5qA1 LYS 209 HG3 -0.02 -0.06 -0.01 -0.04 1.46 1.33 3h5qA1 LYS 209 HD2 0.01 -0.13 -0.04 -0.04 1.69 1.48 3h5qA1 LYS 209 HD3 0.01 0.08 -0.12 -0.04 1.68 1.61 3h5qA1 LYS 209 HE2 0.04 0.08 -0.06 -0.04 2.99 3.01 3h5qA1 LYS 209 HE3 0.03 -0.12 -0.02 -0.04 2.99 2.85 3h5qA1 THR 210 H -0.07 0.22 0.16 -0.55 8.28 8.05 3h5qA1 THR 210 HA -0.05 0.23 0.88 -0.75 4.39 4.69 3h5qA1 THR 210 HB -0.04 -0.07 0.15 -0.04 4.32 4.31 3h5qA1 THR 210 HG23 -0.04 0.05 0.01 -0.04 1.22 1.20 3h5qA1 LEU 211 H -0.08 0.20 0.19 -0.55 8.37 8.13 3h5qA1 LEU 211 HA -0.09 0.13 0.38 -0.75 4.35 4.02 3h5qA1 LEU 211 HB2 -0.18 0.06 0.11 -0.04 1.64 1.59 3h5qA1 LEU 211 HB3 -0.08 -0.05 0.15 -0.04 1.64 1.62 3h5qA1 LEU 211 HG -0.04 0.01 -0.20 -0.04 1.64 1.36 3h5qA1 LEU 211 HD13 -0.10 0.01 -0.03 -0.04 0.93 0.77 3h5qA1 LEU 211 HD23 -0.10 0.02 -0.02 -0.04 0.89 0.75 3h5qA1 GLU 212 H -0.04 0.07 -0.11 -0.55 8.60 7.98 3h5qA1 GLU 212 HA -0.01 0.11 0.38 -0.75 4.29 4.02 3h5qA1 GLU 212 HB2 -0.02 0.04 0.09 -0.04 2.09 2.15 3h5qA1 GLU 212 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.96 3h5qA1 GLU 212 HG2 -0.03 0.04 -0.30 -0.04 2.34 2.01 3h5qA1 GLU 212 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 3h5qA1 ASP 213 H -0.04 0.03 -0.30 -0.55 8.40 7.54 3h5qA1 ASP 213 HA -0.04 0.09 0.40 -0.75 4.63 4.33 3h5qA1 ASP 213 HB2 -0.08 0.02 0.08 -0.04 2.71 2.69 3h5qA1 ASP 213 HB3 -0.10 0.08 -0.06 -0.04 2.70 2.58 3h5qA1 ALA 214 H -0.04 0.49 -0.11 -0.55 8.40 8.19 3h5qA1 ALA 214 HA -0.02 0.06 0.47 -0.75 4.34 4.09 3h5qA1 ALA 214 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 3h5qA1 GLU 215 H -0.00 0.62 -0.12 -0.55 8.60 8.55 3h5qA1 GLU 215 HA -0.02 0.04 0.41 -0.75 4.29 3.97 3h5qA1 GLU 215 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 3h5qA1 GLU 215 HB3 0.16 -0.02 -0.07 -0.04 1.99 2.01 3h5qA1 GLU 215 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 3h5qA1 GLU 215 HG3 0.01 0.07 0.01 -0.04 2.34 2.38 3h5qA1 ALA 216 H 0.02 0.45 -0.19 -0.55 8.40 8.13 3h5qA1 ALA 216 HA 0.08 0.01 0.36 -0.75 4.34 4.04 3h5qA1 ALA 216 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 3h5qA1 LEU 217 H 0.01 0.46 -0.19 -0.55 8.37 8.10 3h5qA1 LEU 217 HA 0.03 -0.00 0.42 -0.75 4.35 4.04 3h5qA1 LEU 217 HB2 0.01 -0.02 0.09 -0.04 1.64 1.67 3h5qA1 LEU 217 HB3 0.02 0.08 0.14 -0.04 1.64 1.84 3h5qA1 LEU 217 HG 0.06 0.05 -0.25 -0.04 1.64 1.46 3h5qA1 LEU 217 HD13 0.06 -0.01 0.01 -0.04 0.93 0.94 3h5qA1 LEU 217 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 3h5qA1 ALA 218 H -0.00 0.53 -0.14 -0.55 8.40 8.25 3h5qA1 ALA 218 HA -0.01 0.01 0.33 -0.75 4.34 3.92 3h5qA1 ALA 218 HB3 -0.10 -0.02 -0.01 -0.04 1.41 1.23 3h5qA1 HIS 219 H -0.00 0.52 -0.10 -0.55 8.41 8.28 3h5qA1 HIS 219 HA 0.01 0.12 0.48 -0.75 4.63 4.48 3h5qA1 HIS 219 HB2 -0.00 0.06 0.11 -0.04 3.26 3.39 3h5qA1 HIS 219 HB3 0.00 -0.09 -0.02 -0.04 3.20 3.04 3h5qA1 HIS 219 HD2 -0.00 0.01 -0.11 -0.04 6.97 6.82 3h5qA1 HIS 219 HE1 0.00 -0.12 0.01 -0.04 7.75 7.61 3h5qA1 ALA 220 H 0.08 0.41 -0.32 -0.55 8.40 8.02 3h5qA1 ALA 220 HA 0.05 -0.07 0.17 -0.75 4.34 3.73 3h5qA1 ALA 220 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 3h5qA1 VAL 222 HA 0.01 -0.10 0.28 -0.75 4.13 3.57 3h5qA1 VAL 222 HB 0.04 0.10 0.10 -0.04 2.12 2.32 3h5qA1 VAL 222 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.76 3h5qA1 VAL 222 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.68 3h5qA1 ARG 223 H 0.04 0.70 -0.82 -0.55 8.46 7.83 3h5qA1 ARG 223 HA 0.03 -0.06 0.37 -0.75 4.34 3.92 3h5qA1 ARG 223 HB2 0.03 0.17 0.13 -0.04 1.90 2.19 3h5qA1 ARG 223 HB3 0.02 -0.14 0.01 -0.04 1.80 1.66 3h5qA1 ARG 223 HG2 0.04 -0.12 0.00 -0.04 1.67 1.55 3h5qA1 ARG 223 HG3 0.06 0.34 -0.01 -0.04 1.67 2.02 3h5qA1 ARG 223 HD2 0.01 -0.08 -0.00 -0.04 3.22 3.11 3h5qA1 ARG 223 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.11 3h5qA1 ILE 224 H 0.02 0.56 0.24 -0.55 8.25 8.52 3h5qA1 ILE 224 HA 0.01 -0.02 0.50 -0.75 4.18 3.92 3h5qA1 ILE 224 HB 0.01 0.05 -0.02 -0.04 1.89 1.89 3h5qA1 ILE 224 HG12 0.02 -0.09 -0.10 -0.04 1.49 1.28 3h5qA1 ILE 224 HG13 0.02 0.08 0.05 -0.04 1.21 1.32 3h5qA1 ILE 224 HG23 0.01 0.02 -0.18 -0.04 0.93 0.73 3h5qA1 ILE 224 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 3h5qA1 GLY 225 H 0.01 0.18 -0.24 -0.55 8.43 7.83 3h5qA1 GLY 225 HA2 0.01 0.02 0.24 -0.51 4.01 3.77 3h5qA1 GLY 225 HA3 0.01 0.13 0.24 -0.51 4.01 3.88 3h5qA1 ASN 226 H 0.01 0.56 -0.10 -0.55 8.53 8.46 3h5qA1 ASN 226 HA 0.01 -0.01 0.28 -0.75 4.76 4.29 3h5qA1 ASN 226 HB2 0.02 0.08 0.13 -0.04 2.88 3.06 3h5qA1 ASN 226 HB3 0.01 -0.08 0.04 -0.04 2.79 2.72 3h5qA1 ASN 226 HD21 0.02 0.12 -0.00 -0.04 7.03 7.12 3h5qA1 ASN 226 HD22 0.02 -0.12 -0.03 -0.04 7.74 7.58 3h5qA1 ASN 227 H 0.01 0.51 -0.25 -0.55 8.53 8.26 3h5qA1 ASN 227 HA 0.01 -0.05 0.40 -0.75 4.76 4.37 3h5qA1 ASN 227 HB2 0.01 0.03 0.16 -0.04 2.88 3.04 3h5qA1 ASN 227 HB3 0.01 0.18 0.18 -0.04 2.79 3.12 3h5qA1 ASN 227 HD21 0.01 -0.10 -0.01 -0.04 7.03 6.89 3h5qA1 ASN 227 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 3h5qA1 VAL 228 H 0.01 0.51 -0.14 -0.55 8.24 8.07 3h5qA1 VAL 228 HA 0.01 0.07 0.69 -0.75 4.13 4.14 3h5qA1 VAL 228 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 3h5qA1 VAL 228 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 3h5qA1 VAL 228 HG23 0.01 0.02 -0.06 -0.04 0.95 0.87 3h5qA1 GLY 229 H 0.01 0.31 -0.53 -0.55 8.43 7.67 3h5qA1 GLY 229 HA2 0.01 -0.02 0.29 -0.51 4.01 3.77 3h5qA1 GLY 229 HA3 0.01 0.02 0.60 -0.51 4.01 4.12 3h5qA1 ARG 230 H 0.01 0.41 -0.17 -0.55 8.46 8.16 3h5qA1 ARG 230 HA 0.01 0.40 0.85 -0.75 4.34 4.84 3h5qA1 ARG 230 HB2 0.00 -0.16 0.02 -0.04 1.90 1.73 3h5qA1 ARG 230 HB3 0.01 0.03 -0.30 -0.04 1.80 1.49 3h5qA1 ARG 230 HG2 0.00 -0.08 -0.16 -0.04 1.67 1.40 3h5qA1 ARG 230 HG3 0.00 -0.06 -0.10 -0.04 1.67 1.47 3h5qA1 ARG 230 HD2 0.01 0.38 0.11 -0.04 3.22 3.68 3h5qA1 ARG 230 HD3 0.01 0.03 -0.07 -0.04 3.22 3.14 3h5qA1 ASN 231 H 0.01 0.23 -0.10 -0.55 8.53 8.12 3h5qA1 ASN 231 HA 0.01 -0.05 0.23 -0.75 4.76 4.20 3h5qA1 ASN 231 HB2 0.00 0.05 0.12 -0.04 2.88 3.01 3h5qA1 ASN 231 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.73 3h5qA1 ASN 231 HD21 0.00 -0.05 0.03 -0.04 7.03 6.97 3h5qA1 ASN 231 HD22 0.00 0.06 0.04 -0.04 7.74 7.80 3h5qA1 THR 232 H 0.01 0.16 0.13 -0.55 8.28 8.03 3h5qA1 THR 232 HA 0.01 0.39 0.86 -0.75 4.39 4.89 3h5qA1 THR 232 HB 0.01 -0.03 0.17 -0.04 4.32 4.42 3h5qA1 THR 232 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 3h5qA1 ALA 234 HA -0.01 -0.08 0.53 -0.75 4.34 4.02 3h5qA1 ALA 234 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.33 3h5qA1 ILE 235 H -0.01 0.69 0.46 -0.55 8.25 8.84 3h5qA1 ILE 235 HA -0.02 0.23 0.98 -0.75 4.18 4.62 3h5qA1 ILE 235 HB -0.01 0.01 0.15 -0.04 1.89 2.00 3h5qA1 ILE 235 HG12 -0.01 0.06 -0.31 -0.04 1.49 1.19 3h5qA1 ILE 235 HG13 -0.02 -0.07 -0.15 -0.04 1.21 0.93 3h5qA1 ILE 235 HG23 -0.01 -0.05 -0.21 -0.04 0.93 0.63 3h5qA1 ILE 235 HD13 -0.01 0.01 0.09 -0.04 0.88 0.93 3h5qA1 ILE 236 H 0.01 0.60 0.31 -0.55 8.25 8.61 3h5qA1 ILE 236 HA 0.03 0.43 1.09 -0.75 4.18 4.97 3h5qA1 ILE 236 HB 0.08 -0.18 0.15 -0.04 1.89 1.90 3h5qA1 ILE 236 HG12 -0.02 -0.01 -0.17 -0.04 1.49 1.25 3h5qA1 ILE 236 HG13 0.00 -0.06 -0.14 -0.04 1.21 0.97 3h5qA1 ILE 236 HG23 0.06 0.02 -0.18 -0.04 0.93 0.79 3h5qA1 ILE 236 HD13 -0.02 0.04 -0.25 -0.04 0.88 0.60 3h5qA1 SER 237 H 0.05 0.46 0.13 -0.55 8.46 8.55 3h5qA1 SER 237 HA -0.01 0.28 1.08 -0.75 4.49 5.09 3h5qA1 SER 237 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 3h5qA1 SER 237 HB3 -0.01 -0.05 -0.14 -0.04 3.93 3.69 3h5qA1 ASP 238 H -0.04 0.42 0.27 -0.55 8.40 8.51 3h5qA1 ASP 238 HA 0.18 0.17 0.40 -0.75 4.63 4.62 3h5qA1 ASP 238 HB2 -0.04 0.22 0.16 -0.04 2.71 3.01 3h5qA1 ASP 238 HB3 0.01 -0.10 -0.01 -0.04 2.70 2.56 3h5qA1 ASN 240 HA 0.02 -0.27 0.33 -0.75 4.76 4.09 3h5qA1 ASN 240 HB2 0.03 0.06 0.06 -0.04 2.88 2.99 3h5qA1 ASN 240 HB3 0.02 0.01 0.18 -0.04 2.79 2.96 3h5qA1 ASN 240 HD21 0.02 0.00 0.08 -0.04 7.03 7.09 3h5qA1 ASN 240 HD22 0.07 0.07 0.06 -0.04 7.74 7.90 3h5qA1 GLN 241 H 0.02 0.49 0.43 -0.55 8.47 8.86 3h5qA1 GLN 241 HA 0.00 0.17 0.58 -0.75 4.36 4.35 3h5qA1 GLN 241 HB2 0.00 0.00 0.19 -0.04 2.15 2.30 3h5qA1 GLN 241 HB3 0.01 -0.00 0.04 -0.04 2.02 2.02 3h5qA1 GLN 241 HG2 0.01 -0.05 -0.06 -0.04 2.40 2.26 3h5qA1 GLN 241 HG3 0.00 0.29 -0.23 -0.04 2.39 2.42 3h5qA1 GLN 241 HE21 0.00 0.01 0.02 -0.04 6.97 6.97 3h5qA1 GLN 241 HE22 0.00 0.04 -0.06 -0.04 7.69 7.63 3h5qA1 PRO 242 HA 0.00 0.13 0.49 -0.51 4.44 4.55 3h5qA1 PRO 242 HB2 -0.01 0.09 -0.17 -0.04 2.28 2.15 3h5qA1 PRO 242 HB3 -0.01 0.01 -0.17 -0.04 2.02 1.81 3h5qA1 PRO 242 HG2 -0.02 0.04 -0.04 -0.04 2.03 1.96 3h5qA1 PRO 242 HG3 -0.02 -0.04 0.01 -0.04 2.03 1.93 3h5qA1 PRO 242 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 3h5qA1 PRO 242 HD3 -0.01 0.10 0.07 -0.04 3.65 3.77 3h5qA1 LEU 243 H -0.00 0.41 0.22 -0.55 8.37 8.45 3h5qA1 LEU 243 HA -0.01 0.04 0.58 -0.75 4.35 4.21 3h5qA1 LEU 243 HB2 -0.01 0.07 -0.03 -0.04 1.64 1.64 3h5qA1 LEU 243 HB3 -0.01 0.02 -0.28 -0.04 1.64 1.33 3h5qA1 LEU 243 HG -0.02 -0.10 -0.18 -0.04 1.64 1.30 3h5qA1 LEU 243 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.78 3h5qA1 LEU 243 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 3h5qA1 GLY 244 H -0.01 -0.01 0.13 -0.55 8.43 7.99 3h5qA1 GLY 244 HA2 -0.01 -0.15 0.34 -0.51 4.01 3.68 3h5qA1 GLY 244 HA3 -0.02 0.06 0.49 -0.51 4.01 4.03 3h5qA1 ARG 245 H -0.01 -0.04 0.23 -0.55 8.46 8.09 3h5qA1 ARG 245 HA -0.00 0.26 0.96 -0.75 4.34 4.80 3h5qA1 ARG 245 HB2 -0.00 -0.06 0.05 -0.04 1.90 1.85 3h5qA1 ARG 245 HB3 0.01 0.21 0.03 -0.04 1.80 2.01 3h5qA1 ARG 245 HG2 -0.00 -0.18 -0.08 -0.04 1.67 1.36 3h5qA1 ARG 245 HG3 0.00 0.06 -0.04 -0.04 1.67 1.65 3h5qA1 ARG 245 HD2 0.01 0.25 -0.18 -0.04 3.22 3.25 3h5qA1 ARG 245 HD3 -0.00 0.09 -0.49 -0.04 3.22 2.77 3h5qA1 ALA 246 H -0.02 -0.06 0.18 -0.55 8.40 7.95 3h5qA1 ALA 246 HA -0.02 0.25 0.78 -0.75 4.34 4.58 3h5qA1 ALA 246 HB3 -0.04 -0.04 -0.12 -0.04 1.41 1.17 3h5qA1 ILE 247 H -0.02 0.69 0.26 -0.55 8.25 8.62 3h5qA1 ILE 247 HA -0.01 0.11 0.85 -0.75 4.18 4.37 3h5qA1 ILE 247 HB -0.02 -0.03 0.23 -0.04 1.89 2.02 3h5qA1 ILE 247 HG12 -0.02 -0.10 -0.18 -0.04 1.49 1.16 3h5qA1 ILE 247 HG13 -0.01 0.18 -0.45 -0.04 1.21 0.88 3h5qA1 ILE 247 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3h5qA1 ILE 247 HD13 -0.02 0.04 -0.19 -0.04 0.88 0.67 3h5qA1 GLY 248 H -0.01 0.33 0.08 -0.55 8.43 8.28 3h5qA1 GLY 248 HA2 0.00 0.13 0.40 -0.51 4.01 4.03 3h5qA1 GLY 248 HA3 -0.02 0.13 0.57 -0.51 4.01 4.18 3h5qA1 ASN 249 H -0.02 0.30 0.14 -0.55 8.53 8.41 3h5qA1 ASN 249 HA -0.00 0.16 0.86 -0.75 4.76 5.03 3h5qA1 ASN 249 HB2 0.00 0.13 0.30 -0.04 2.88 3.28 3h5qA1 ASN 249 HB3 0.00 0.05 0.05 -0.04 2.79 2.85 3h5qA1 ASN 249 HD21 0.02 0.67 0.21 -0.04 7.03 7.89 3h5qA1 ASN 249 HD22 0.01 0.11 0.09 -0.04 7.74 7.91 3h5qA1 ALA 250 H -0.01 0.76 0.34 -0.55 8.40 8.94 3h5qA1 ALA 250 HA -0.01 0.08 0.53 -0.75 4.34 4.19 3h5qA1 ALA 250 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 3h5qA1 LEU 251 H -0.06 0.15 -0.25 -0.55 8.37 7.67 3h5qA1 LEU 251 HA -0.08 0.11 0.37 -0.75 4.35 3.98 3h5qA1 LEU 251 HB2 -0.09 -0.09 -0.23 -0.04 1.64 1.20 3h5qA1 LEU 251 HB3 -0.12 -0.03 -0.19 -0.04 1.64 1.26 3h5qA1 LEU 251 HG -0.17 0.07 -0.14 -0.04 1.64 1.35 3h5qA1 LEU 251 HD13 -0.22 0.04 -0.35 -0.04 0.93 0.35 3h5qA1 LEU 251 HD23 -0.50 0.01 -0.11 -0.04 0.89 0.24 3h5qA1 GLU 252 H -0.03 0.16 -0.60 -0.55 8.60 7.58 3h5qA1 GLU 252 HA -0.03 0.02 0.63 -0.75 4.29 4.15 3h5qA1 GLU 252 HB2 -0.02 0.20 -0.06 -0.04 2.09 2.17 3h5qA1 GLU 252 HB3 -0.02 -0.03 -0.06 -0.04 1.99 1.84 3h5qA1 GLU 252 HG2 -0.02 0.04 -0.22 -0.04 2.34 2.10 3h5qA1 GLU 252 HG3 -0.02 -0.18 -0.31 -0.04 2.34 1.79 3h5qA1 LEU 253 H -0.01 0.53 -0.13 -0.55 8.37 8.21 3h5qA1 LEU 253 HA 0.02 0.03 0.55 -0.75 4.35 4.19 3h5qA1 LEU 253 HB2 0.02 0.04 0.03 -0.04 1.64 1.69 3h5qA1 LEU 253 HB3 0.01 0.12 0.18 -0.04 1.64 1.91 3h5qA1 LEU 253 HG 0.08 -0.02 -0.19 -0.04 1.64 1.47 3h5qA1 LEU 253 HD13 0.24 -0.02 -0.05 -0.04 0.93 1.06 3h5qA1 LEU 253 HD23 0.00 0.06 -0.06 -0.04 0.89 0.84 3h5qA1 GLN 254 H -0.01 0.56 -0.16 -0.55 8.47 8.32 3h5qA1 GLN 254 HA 0.02 0.00 0.40 -0.75 4.36 4.02 3h5qA1 GLN 254 HB2 -0.01 0.00 0.04 -0.04 2.15 2.15 3h5qA1 GLN 254 HB3 -0.02 0.00 0.11 -0.04 2.02 2.06 3h5qA1 GLN 254 HG2 -0.01 -0.02 -0.10 -0.04 2.40 2.23 3h5qA1 GLN 254 HG3 -0.01 -0.05 -0.46 -0.04 2.39 1.83 3h5qA1 GLN 254 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 3h5qA1 GLN 254 HE22 0.00 -0.13 0.03 -0.04 7.69 7.56 3h5qA1 GLU 255 H -0.02 0.45 -0.19 -0.55 8.60 8.29 3h5qA1 GLU 255 HA -0.02 0.05 0.52 -0.75 4.29 4.09 3h5qA1 GLU 255 HB2 -0.02 0.01 0.17 -0.04 2.09 2.21 3h5qA1 GLU 255 HB3 -0.03 0.13 0.17 -0.04 1.99 2.22 3h5qA1 GLU 255 HG2 -0.03 0.03 -0.11 -0.04 2.34 2.19 3h5qA1 GLU 255 HG3 -0.02 -0.01 0.13 -0.04 2.34 2.39 3h5qA1 ALA 256 H -0.04 0.60 -0.17 -0.55 8.40 8.25 3h5qA1 ALA 256 HA -0.09 -0.03 0.49 -0.75 4.34 3.95 3h5qA1 ALA 256 HB3 -0.14 0.05 -0.00 -0.04 1.41 1.27 3h5qA1 ILE 257 H -0.01 0.55 -0.18 -0.55 8.25 8.05 3h5qA1 ILE 257 HA -0.01 0.04 0.38 -0.75 4.18 3.83 3h5qA1 ILE 257 HB 0.03 0.05 0.18 -0.04 1.89 2.11 3h5qA1 ILE 257 HG12 0.24 -0.02 0.01 -0.04 1.49 1.69 3h5qA1 ILE 257 HG13 0.16 0.04 0.03 -0.04 1.21 1.40 3h5qA1 ILE 257 HG23 0.04 0.01 -0.06 -0.04 0.93 0.88 3h5qA1 ILE 257 HD13 0.10 -0.01 -0.08 -0.04 0.88 0.84 3h5qA1 ASP 258 H -0.02 0.52 -0.16 -0.55 8.40 8.20 3h5qA1 ASP 258 HA -0.01 0.08 0.29 -0.75 4.63 4.23 3h5qA1 ASP 258 HB2 -0.02 0.05 0.10 -0.04 2.71 2.80 3h5qA1 ASP 258 HB3 -0.01 0.12 -0.36 -0.04 2.70 2.41 3h5qA1 THR 259 H -0.04 0.55 -0.27 -0.55 8.28 7.96 3h5qA1 THR 259 HA -0.03 -0.20 0.40 -0.75 4.39 3.80 3h5qA1 THR 259 HB -0.07 0.17 0.10 -0.04 4.32 4.48 3h5qA1 THR 259 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 3h5qA1 LEU 260 H -0.07 0.57 -0.21 -0.55 8.37 8.12 3h5qA1 LEU 260 HA -0.06 0.02 0.39 -0.75 4.35 3.94 3h5qA1 LEU 260 HB2 -0.06 0.15 0.07 -0.04 1.64 1.76 3h5qA1 LEU 260 HB3 -0.04 -0.10 -0.06 -0.04 1.64 1.40 3h5qA1 LEU 260 HG -0.19 0.02 0.02 -0.04 1.64 1.45 3h5qA1 LEU 260 HD13 -0.42 0.00 -0.09 -0.04 0.93 0.38 3h5qA1 LEU 260 HD23 -0.14 0.02 -0.05 -0.04 0.89 0.68 3h5qA1 LYS 261 H -0.02 0.30 -0.58 -0.55 8.42 7.56 3h5qA1 LYS 261 HA -0.01 0.19 0.83 -0.75 4.32 4.58 3h5qA1 LYS 261 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 3h5qA1 LYS 261 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.84 3h5qA1 LYS 261 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.39 3h5qA1 LYS 261 HG3 -0.00 0.18 -0.06 -0.04 1.46 1.54 3h5qA1 LYS 261 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 3h5qA1 LYS 261 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 3h5qA1 LYS 261 HE2 -0.00 0.07 -0.25 -0.04 2.99 2.77 3h5qA1 LYS 261 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 3h5qA1 GLY 262 H -0.02 0.45 -0.27 -0.55 8.43 8.03 3h5qA1 GLY 262 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 3h5qA1 GLY 262 HA3 -0.01 0.07 0.45 -0.51 4.01 4.00 3h5qA1 GLN 263 H -0.02 0.65 -0.09 -0.55 8.47 8.47 3h5qA1 GLN 263 HA -0.01 0.16 0.78 -0.75 4.36 4.54 3h5qA1 GLN 263 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.12 3h5qA1 GLN 263 HB3 -0.00 -0.08 0.12 -0.04 2.02 2.02 3h5qA1 GLN 263 HG2 -0.00 -0.00 -0.15 -0.04 2.40 2.20 3h5qA1 GLN 263 HG3 -0.01 0.15 -0.54 -0.04 2.39 1.95 3h5qA1 GLN 263 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.86 3h5qA1 GLN 263 HE22 -0.00 0.04 -0.04 -0.04 7.69 7.65 3h5qA1 GLY 264 H -0.02 0.09 -0.22 -0.55 8.43 7.73 3h5qA1 GLY 264 HA2 -0.02 0.17 0.62 -0.51 4.01 4.27 3h5qA1 GLY 264 HA3 -0.02 -0.01 0.21 -0.51 4.01 3.68 3h5qA1 PRO 265 HA -0.01 0.14 0.45 -0.51 4.44 4.51 3h5qA1 PRO 265 HB2 -0.02 -0.24 0.06 -0.04 2.28 2.04 3h5qA1 PRO 265 HB3 -0.01 0.10 0.08 -0.04 2.02 2.16 3h5qA1 PRO 265 HG2 -0.02 -0.09 0.17 -0.04 2.03 2.05 3h5qA1 PRO 265 HG3 -0.01 0.15 0.10 -0.04 2.03 2.23 3h5qA1 PRO 265 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 3h5qA1 PRO 265 HD3 -0.02 0.22 0.23 -0.04 3.65 4.04 3h5qA1 LYS 266 H -0.01 0.18 0.16 -0.55 8.42 8.19 3h5qA1 LYS 266 HA -0.01 0.17 0.29 -0.75 4.32 4.01 3h5qA1 LYS 266 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 3h5qA1 LYS 266 HB3 -0.01 0.04 0.04 -0.04 1.79 1.81 3h5qA1 LYS 266 HG2 -0.00 -0.02 0.10 -0.04 1.46 1.50 3h5qA1 LYS 266 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 3h5qA1 LYS 266 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3h5qA1 LYS 266 HD3 -0.01 0.08 -0.04 -0.04 1.68 1.67 3h5qA1 LYS 266 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 3h5qA1 LYS 266 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3h5qA1 ASP 267 H -0.01 0.08 -0.10 -0.55 8.40 7.82 3h5qA1 ASP 267 HA -0.02 0.11 0.49 -0.75 4.63 4.45 3h5qA1 ASP 267 HB2 -0.02 0.09 0.04 -0.04 2.71 2.78 3h5qA1 ASP 267 HB3 -0.02 0.07 0.09 -0.04 2.70 2.81 3h5qA1 LEU 268 H -0.02 0.04 -0.14 -0.55 8.37 7.70 3h5qA1 LEU 268 HA -0.03 0.04 0.40 -0.75 4.35 4.01 3h5qA1 LEU 268 HB2 -0.03 -0.04 0.07 -0.04 1.64 1.60 3h5qA1 LEU 268 HB3 -0.03 0.09 0.07 -0.04 1.64 1.73 3h5qA1 LEU 268 HG -0.04 0.05 -0.25 -0.04 1.64 1.36 3h5qA1 LEU 268 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 3h5qA1 LEU 268 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.77 3h5qA1 THR 269 H -0.03 0.54 -0.33 -0.55 8.28 7.92 3h5qA1 THR 269 HA -0.03 0.02 0.29 -0.75 4.39 3.91 3h5qA1 THR 269 HB -0.02 0.07 0.06 -0.04 4.32 4.39 3h5qA1 THR 269 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 3h5qA1 GLU 270 H -0.03 0.56 -0.08 -0.55 8.60 8.50 3h5qA1 GLU 270 HA -0.03 0.03 0.43 -0.75 4.29 3.97 3h5qA1 GLU 270 HB2 -0.02 0.02 0.12 -0.04 2.09 2.16 3h5qA1 GLU 270 HB3 -0.03 0.05 0.17 -0.04 1.99 2.14 3h5qA1 GLU 270 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.20 3h5qA1 GLU 270 HG3 -0.03 -0.01 -0.21 -0.04 2.34 2.04 3h5qA1 LEU 271 H -0.03 0.61 -0.11 -0.55 8.37 8.29 3h5qA1 LEU 271 HA -0.03 0.01 0.37 -0.75 4.35 3.95 3h5qA1 LEU 271 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 3h5qA1 LEU 271 HB3 -0.03 0.04 0.08 -0.04 1.64 1.69 3h5qA1 LEU 271 HG -0.03 -0.01 -0.23 -0.04 1.64 1.34 3h5qA1 LEU 271 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 3h5qA1 LEU 271 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.72 3h5qA1 VAL 272 H -0.04 0.64 -0.06 -0.55 8.24 8.23 3h5qA1 VAL 272 HA -0.04 -0.03 0.43 -0.75 4.13 3.73 3h5qA1 VAL 272 HB -0.04 0.14 0.12 -0.04 2.12 2.30 3h5qA1 VAL 272 HG13 -0.05 0.00 -0.23 -0.04 0.97 0.65 3h5qA1 VAL 272 HG23 -0.06 -0.01 -0.00 -0.04 0.95 0.84 3h5qA1 LEU 273 H -0.03 0.65 -0.11 -0.55 8.37 8.33 3h5qA1 LEU 273 HA -0.03 0.05 0.41 -0.75 4.35 4.02 3h5qA1 LEU 273 HB2 -0.02 0.06 0.11 -0.04 1.64 1.74 3h5qA1 LEU 273 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.53 3h5qA1 LEU 273 HG -0.03 0.14 0.04 -0.04 1.64 1.75 3h5qA1 LEU 273 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.78 3h5qA1 LEU 273 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 3h5qA1 THR 274 H -0.03 0.51 -0.24 -0.55 8.28 7.98 3h5qA1 THR 274 HA -0.02 0.00 0.45 -0.75 4.39 4.07 3h5qA1 THR 274 HB -0.03 0.05 0.16 -0.04 4.32 4.46 3h5qA1 THR 274 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 3h5qA1 LEU 275 H -0.03 0.65 -0.00 -0.55 8.37 8.45 3h5qA1 LEU 275 HA -0.02 0.02 0.33 -0.75 4.35 3.93 3h5qA1 LEU 275 HB2 -0.03 0.05 0.10 -0.04 1.64 1.72 3h5qA1 LEU 275 HB3 -0.02 -0.01 -0.11 -0.04 1.64 1.46 3h5qA1 LEU 275 HG -0.02 0.01 -0.01 -0.04 1.64 1.57 3h5qA1 LEU 275 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.68 3h5qA1 LEU 275 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 3h5qA1 GLY 276 H -0.03 0.69 -0.11 -0.55 8.43 8.43 3h5qA1 GLY 276 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 3h5qA1 GLY 276 HA3 -0.03 0.02 0.21 -0.51 4.01 3.70 3h5qA1 SER 277 H -0.02 0.47 -0.34 -0.55 8.46 8.02 3h5qA1 SER 277 HA -0.02 -0.03 0.29 -0.75 4.49 3.98 3h5qA1 SER 277 HB2 -0.01 0.12 0.15 -0.04 3.95 4.17 3h5qA1 SER 277 HB3 -0.01 -0.19 0.05 -0.04 3.93 3.75 3h5qA1 GLN 278 H -0.01 0.41 -0.29 -0.55 8.47 8.02 3h5qA1 GLN 278 HA -0.01 -0.07 0.25 -0.75 4.36 3.78 3h5qA1 GLN 278 HB2 -0.01 0.18 0.11 -0.04 2.15 2.39 3h5qA1 GLN 278 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.03 3h5qA1 GLN 278 HG2 -0.01 -0.10 -0.04 -0.04 2.40 2.22 3h5qA1 GLN 278 HG3 -0.01 0.09 0.01 -0.04 2.39 2.43 3h5qA1 GLN 278 HE21 -0.01 0.40 0.03 -0.04 6.97 7.34 3h5qA1 GLN 278 HE22 -0.01 -0.17 -0.08 -0.04 7.69 7.39 3h5qA1 VAL 280 HA -0.01 -0.01 0.24 -0.75 4.13 3.59 3h5qA1 VAL 280 HB -0.01 0.01 0.04 -0.04 2.12 2.12 3h5qA1 VAL 280 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.62 3h5qA1 VAL 280 HG23 -0.02 0.05 -0.01 -0.04 0.95 0.94 3h5qA1 VAL 281 H -0.01 0.57 -0.69 -0.55 8.24 7.56 3h5qA1 VAL 281 HA -0.01 0.07 0.42 -0.75 4.13 3.85 3h5qA1 VAL 281 HB -0.01 0.09 0.01 -0.04 2.12 2.18 3h5qA1 VAL 281 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.73 3h5qA1 VAL 281 HG23 -0.01 -0.03 -0.40 -0.04 0.95 0.47 3h5qA1 LEU 282 H -0.01 0.71 0.21 -0.55 8.37 8.74 3h5qA1 LEU 282 HA -0.00 0.00 0.45 -0.75 4.35 4.05 3h5qA1 LEU 282 HB2 -0.00 0.11 -0.07 -0.04 1.64 1.64 3h5qA1 LEU 282 HB3 -0.00 -0.02 -0.14 -0.04 1.64 1.44 3h5qA1 LEU 282 HG -0.00 0.01 0.01 -0.04 1.64 1.62 3h5qA1 LEU 282 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 3h5qA1 LEU 282 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 3h5qA1 ALA 283 H -0.01 0.18 -0.57 -0.55 8.40 7.46 3h5qA1 ALA 283 HA -0.01 0.09 0.47 -0.75 4.34 4.13 3h5qA1 ALA 283 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3h5qA1 ASN 284 H -0.00 0.45 -0.53 -0.55 8.53 7.89 3h5qA1 ASN 284 HA -0.00 0.05 0.33 -0.75 4.76 4.39 3h5qA1 ASN 284 HB2 -0.00 0.14 -0.00 -0.04 2.88 2.97 3h5qA1 ASN 284 HB3 -0.00 -0.13 0.20 -0.04 2.79 2.82 3h5qA1 ASN 284 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.94 3h5qA1 ASN 284 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.60 3h5qA1 LYS 285 H -0.01 0.59 -0.13 -0.55 8.42 8.31 3h5qA1 LYS 285 HA -0.01 0.17 0.93 -0.75 4.32 4.66 3h5qA1 LYS 285 HB2 -0.01 0.04 0.02 -0.04 1.87 1.87 3h5qA1 LYS 285 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.83 3h5qA1 LYS 285 HG2 -0.01 0.09 -0.24 -0.04 1.46 1.27 3h5qA1 LYS 285 HG3 -0.01 0.11 -0.14 -0.04 1.46 1.38 3h5qA1 LYS 285 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.61 3h5qA1 LYS 285 HD3 -0.01 0.05 0.06 -0.04 1.68 1.75 3h5qA1 LYS 285 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3h5qA1 LYS 285 HE3 -0.01 0.25 0.03 -0.04 2.99 3.23 3h5qA1 ALA 286 H -0.01 0.35 -0.07 -0.55 8.40 8.13 3h5qA1 ALA 286 HA -0.01 0.03 0.27 -0.75 4.34 3.89 3h5qA1 ALA 286 HB3 -0.01 0.00 -0.14 -0.04 1.41 1.22 3h5qA1 GLU 287 H -0.00 0.06 0.11 -0.55 8.60 8.21 3h5qA1 GLU 287 HA -0.00 0.24 0.59 -0.75 4.29 4.36 3h5qA1 GLU 287 HB2 -0.00 -0.09 0.09 -0.04 2.09 2.05 3h5qA1 GLU 287 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 3h5qA1 GLU 287 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 3h5qA1 GLU 287 HG3 -0.00 -0.01 0.00 -0.04 2.34 2.29 3h5qA1 THR 288 H -0.00 0.04 0.04 -0.55 8.28 7.81 3h5qA1 THR 288 HA -0.00 0.32 0.89 -0.75 4.39 4.85 3h5qA1 THR 288 HB -0.00 -0.04 0.10 -0.04 4.32 4.34 3h5qA1 THR 288 HG23 -0.00 0.04 -0.17 -0.04 1.22 1.05 3h5qA1 LEU 289 H -0.00 0.22 0.11 -0.55 8.37 8.15 3h5qA1 LEU 289 HA -0.01 0.24 0.42 -0.75 4.35 4.25 3h5qA1 LEU 289 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 3h5qA1 LEU 289 HB3 -0.01 0.05 -0.00 -0.04 1.64 1.64 3h5qA1 LEU 289 HG -0.00 -0.03 0.03 -0.04 1.64 1.59 3h5qA1 LEU 289 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 3h5qA1 LEU 289 HD23 -0.01 0.04 -0.22 -0.04 0.89 0.66 3h5qA1 GLU 290 H -0.00 0.07 -0.17 -0.55 8.60 7.95 3h5qA1 GLU 290 HA -0.01 0.11 0.27 -0.75 4.29 3.91 3h5qA1 GLU 290 HB2 -0.00 -0.02 -0.03 -0.04 2.09 1.99 3h5qA1 GLU 290 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.99 3h5qA1 GLU 290 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 3h5qA1 GLU 290 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.30 3h5qA1 GLU 291 H -0.01 0.01 -0.21 -0.55 8.60 7.84 3h5qA1 GLU 291 HA -0.01 0.07 0.55 -0.75 4.29 4.14 3h5qA1 GLU 291 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.13 3h5qA1 GLU 291 HB3 -0.01 -0.06 0.14 -0.04 1.99 2.02 3h5qA1 GLU 291 HG2 -0.01 0.13 -0.17 -0.04 2.34 2.25 3h5qA1 GLU 291 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 3h5qA1 ALA 292 H -0.01 0.43 -0.24 -0.55 8.40 8.03 3h5qA1 ALA 292 HA -0.01 0.09 0.32 -0.75 4.34 3.99 3h5qA1 ALA 292 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 3h5qA1 ARG 293 H -0.01 0.58 -0.04 -0.55 8.46 8.43 3h5qA1 ARG 293 HA -0.02 0.05 0.46 -0.75 4.34 4.08 3h5qA1 ARG 293 HB2 -0.01 0.06 0.09 -0.04 1.90 1.99 3h5qA1 ARG 293 HB3 -0.01 0.04 0.12 -0.04 1.80 1.91 3h5qA1 ARG 293 HG2 -0.01 -0.02 -0.22 -0.04 1.67 1.37 3h5qA1 ARG 293 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 3h5qA1 ARG 293 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 3h5qA1 ARG 293 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.07 3h5qA1 ALA 294 H -0.01 0.44 -0.18 -0.55 8.40 8.11 3h5qA1 ALA 294 HA -0.01 -0.02 0.51 -0.75 4.34 4.07 3h5qA1 ALA 294 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 3h5qA1 LEU 295 H -0.01 0.53 -0.08 -0.55 8.37 8.26 3h5qA1 LEU 295 HA -0.01 -0.03 0.48 -0.75 4.35 4.03 3h5qA1 LEU 295 HB2 -0.01 0.23 0.19 -0.04 1.64 2.01 3h5qA1 LEU 295 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 3h5qA1 LEU 295 HG -0.01 0.01 0.10 -0.04 1.64 1.70 3h5qA1 LEU 295 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 3h5qA1 LEU 295 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87 3h5qA1 LEU 296 H -0.01 0.45 -0.25 -0.55 8.37 8.00 3h5qA1 LEU 296 HA -0.02 0.10 0.32 -0.75 4.35 4.00 3h5qA1 LEU 296 HB2 -0.02 0.04 0.11 -0.04 1.64 1.72 3h5qA1 LEU 296 HB3 -0.03 -0.08 -0.08 -0.04 1.64 1.42 3h5qA1 LEU 296 HG -0.02 0.21 -0.04 -0.04 1.64 1.75 3h5qA1 LEU 296 HD13 -0.02 0.00 -0.32 -0.04 0.93 0.54 3h5qA1 LEU 296 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.66 3h5qA1 ILE 297 H -0.01 0.64 0.01 -0.55 8.25 8.34 3h5qA1 ILE 297 HA -0.02 0.00 0.50 -0.75 4.18 3.91 3h5qA1 ILE 297 HB -0.01 0.12 0.18 -0.04 1.89 2.13 3h5qA1 ILE 297 HG12 -0.02 -0.05 0.04 -0.04 1.49 1.42 3h5qA1 ILE 297 HG13 -0.02 0.12 0.08 -0.04 1.21 1.36 3h5qA1 ILE 297 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3h5qA1 ILE 297 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.75 3h5qA1 GLU 298 H -0.01 0.55 -0.26 -0.55 8.60 8.33 3h5qA1 GLU 298 HA -0.01 -0.02 0.48 -0.75 4.29 3.99 3h5qA1 GLU 298 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 3h5qA1 GLU 298 HB3 -0.01 0.19 0.14 -0.04 1.99 2.27 3h5qA1 GLU 298 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.28 3h5qA1 GLU 298 HG3 -0.00 0.02 -0.11 -0.04 2.34 2.20 3h5qA1 ALA 299 H -0.01 0.58 -0.12 -0.55 8.40 8.31 3h5qA1 ALA 299 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 3h5qA1 ALA 299 HB3 -0.01 0.06 0.05 -0.04 1.41 1.47 3h5qA1 ILE 300 H -0.02 0.49 -0.22 -0.55 8.25 7.96 3h5qA1 ILE 300 HA -0.02 0.04 0.57 -0.75 4.18 4.02 3h5qA1 ILE 300 HB -0.02 0.07 0.19 -0.04 1.89 2.09 3h5qA1 ILE 300 HG12 -0.03 0.00 0.05 -0.04 1.49 1.47 3h5qA1 ILE 300 HG13 -0.03 0.05 0.04 -0.04 1.21 1.22 3h5qA1 ILE 300 HG23 -0.02 -0.00 -0.26 -0.04 0.93 0.61 3h5qA1 ILE 300 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.71 3h5qA1 ASN 301 H -0.01 0.64 -0.01 -0.55 8.53 8.61 3h5qA1 ASN 301 HA -0.01 0.06 0.22 -0.75 4.76 4.28 3h5qA1 ASN 301 HB2 -0.01 0.06 0.18 -0.04 2.88 3.07 3h5qA1 ASN 301 HB3 -0.01 -0.07 0.02 -0.04 2.79 2.69 3h5qA1 ASN 301 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.90 3h5qA1 ASN 301 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.60 3h5qA1 SER 302 H -0.00 0.60 -0.12 -0.55 8.46 8.38 3h5qA1 SER 302 HA -0.00 0.06 0.60 -0.75 4.49 4.39 3h5qA1 SER 302 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.98 3h5qA1 SER 302 HB3 -0.00 0.04 0.13 -0.04 3.93 4.06 3h5qA1 GLY 303 H -0.00 0.48 -0.39 -0.55 8.43 7.97 3h5qA1 GLY 303 HA2 0.00 0.06 0.38 -0.51 4.01 3.95 3h5qA1 GLY 303 HA3 0.00 0.10 0.72 -0.51 4.01 4.33 3h5qA1 ALA 304 H 0.00 0.18 -0.17 -0.55 8.40 7.87 3h5qA1 ALA 304 HA 0.01 0.00 0.31 -0.75 4.34 3.92 3h5qA1 ALA 304 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3h5qA1 ALA 305 H -0.00 0.58 -0.07 -0.55 8.40 8.36 3h5qA1 ALA 305 HA 0.00 0.15 0.35 -0.75 4.34 4.09 3h5qA1 ALA 305 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.31 3h5qA1 LEU 306 H 0.02 0.23 -0.16 -0.55 8.37 7.90 3h5qA1 LEU 306 HA 0.09 0.03 0.45 -0.75 4.35 4.17 3h5qA1 LEU 306 HB2 0.02 0.11 0.00 -0.04 1.64 1.74 3h5qA1 LEU 306 HB3 0.03 0.09 0.08 -0.04 1.64 1.79 3h5qA1 LEU 306 HG 0.08 -0.10 -0.11 -0.04 1.64 1.48 3h5qA1 LEU 306 HD13 0.09 0.02 -0.02 -0.04 0.93 0.98 3h5qA1 LEU 306 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 3h5qA1 GLU 307 H 0.04 0.53 -0.16 -0.55 8.60 8.46 3h5qA1 GLU 307 HA 0.04 -0.03 0.37 -0.75 4.29 3.91 3h5qA1 GLU 307 HB2 0.03 0.13 0.12 -0.04 2.09 2.33 3h5qA1 GLU 307 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 3h5qA1 GLU 307 HG2 0.02 0.17 0.04 -0.04 2.34 2.53 3h5qA1 GLU 307 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.27 3h5qA1 LYS 308 H 0.06 0.53 -0.26 -0.55 8.42 8.20 3h5qA1 LYS 308 HA 0.07 0.01 0.50 -0.75 4.32 4.15 3h5qA1 LYS 308 HB2 0.04 0.08 0.14 -0.04 1.87 2.08 3h5qA1 LYS 308 HB3 0.06 0.15 0.15 -0.04 1.79 2.10 3h5qA1 LYS 308 HG2 0.01 0.17 0.00 -0.04 1.46 1.61 3h5qA1 LYS 308 HG3 0.06 -0.13 -0.13 -0.04 1.46 1.22 3h5qA1 LYS 308 HD2 0.03 0.12 -0.03 -0.04 1.69 1.77 3h5qA1 LYS 308 HD3 0.06 -0.18 0.08 -0.04 1.68 1.60 3h5qA1 LYS 308 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 3h5qA1 LYS 308 HE3 0.01 0.16 -0.35 -0.04 2.99 2.76 3h5qA1 PHE 309 H 0.22 0.44 -0.20 -0.55 8.34 8.24 3h5qA1 PHE 309 HA 0.14 0.02 0.48 -0.75 4.62 4.50 3h5qA1 PHE 309 HB2 0.02 0.09 0.15 -0.04 3.15 3.37 3h5qA1 PHE 309 HB3 0.03 0.11 0.15 -0.04 3.06 3.30 3h5qA1 PHE 309 HD2 0.08 0.01 0.01 -0.04 7.28 7.35 3h5qA1 PHE 309 HE2 0.09 -0.03 -0.04 -0.04 7.38 7.36 3h5qA1 PHE 309 HZ -0.01 -0.06 -0.05 -0.04 7.32 7.16 3h5qA1 LYS 310 H 0.11 0.51 -0.17 -0.55 8.42 8.32 3h5qA1 LYS 310 HA -0.12 -0.06 0.38 -0.75 4.32 3.77 3h5qA1 LYS 310 HB2 0.03 0.20 0.16 -0.04 1.87 2.21 3h5qA1 LYS 310 HB3 -0.01 -0.10 -0.02 -0.04 1.79 1.62 3h5qA1 LYS 310 HG2 -0.03 0.02 0.06 -0.04 1.46 1.47 3h5qA1 LYS 310 HG3 0.02 0.09 0.03 -0.04 1.46 1.56 3h5qA1 LYS 310 HD2 -0.00 -0.03 -0.09 -0.04 1.69 1.53 3h5qA1 LYS 310 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 3h5qA1 LYS 310 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 3h5qA1 LYS 310 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.79 3h5qA1 THR 311 H 0.06 0.55 -0.15 -0.55 8.28 8.20 3h5qA1 THR 311 HA 0.02 -0.05 0.42 -0.75 4.39 4.02 3h5qA1 THR 311 HB 0.08 0.17 0.18 -0.04 4.32 4.71 3h5qA1 THR 311 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.15 3h5qA1 PHE 312 H 0.22 0.67 -0.16 -0.55 8.34 8.52 3h5qA1 PHE 312 HA 0.04 0.04 0.34 -0.75 4.62 4.29 3h5qA1 PHE 312 HB2 0.08 0.05 0.01 -0.04 3.15 3.25 3h5qA1 PHE 312 HB3 0.07 0.14 0.18 -0.04 3.06 3.42 3h5qA1 PHE 312 HD2 0.06 0.06 -0.12 -0.04 7.28 7.24 3h5qA1 PHE 312 HE2 0.12 -0.10 -0.15 -0.04 7.38 7.21 3h5qA1 PHE 312 HZ 0.19 -0.04 -0.16 -0.04 7.32 7.26 3h5qA1 ILE 313 H -0.14 0.63 -0.10 -0.55 8.25 8.08 3h5qA1 ILE 313 HA -0.36 0.02 0.32 -0.75 4.18 3.40 3h5qA1 ILE 313 HB -0.27 0.08 0.10 -0.04 1.89 1.75 3h5qA1 ILE 313 HG12 -0.78 0.22 0.01 -0.04 1.49 0.90 3h5qA1 ILE 313 HG13 -0.70 -0.08 -0.08 -0.04 1.21 0.31 3h5qA1 ILE 313 HG23 -0.15 -0.01 -0.34 -0.04 0.93 0.39 3h5qA1 ILE 313 HD13 -0.65 -0.01 -0.06 -0.04 0.88 0.12 3h5qA1 LYS 314 H -0.09 0.73 -0.10 -0.55 8.42 8.41 3h5qA1 LYS 314 HA -0.05 0.14 0.36 -0.75 4.32 4.02 3h5qA1 LYS 314 HB2 -0.03 -0.02 0.13 -0.04 1.87 1.91 3h5qA1 LYS 314 HB3 -0.02 0.10 0.17 -0.04 1.79 2.00 3h5qA1 LYS 314 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 3h5qA1 LYS 314 HG3 -0.02 -0.06 0.04 -0.04 1.46 1.38 3h5qA1 LYS 314 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.58 3h5qA1 LYS 314 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.65 3h5qA1 LYS 314 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3h5qA1 LYS 314 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 3h5qA1 ASN 315 H -0.04 0.73 -0.09 -0.55 8.53 8.58 3h5qA1 ASN 315 HA -0.03 -0.05 0.44 -0.75 4.76 4.37 3h5qA1 ASN 315 HB2 0.00 0.21 0.12 -0.04 2.88 3.17 3h5qA1 ASN 315 HB3 -0.00 -0.09 0.08 -0.04 2.79 2.73 3h5qA1 ASN 315 HD21 0.03 -0.07 -0.02 -0.04 7.03 6.92 3h5qA1 ASN 315 HD22 0.05 0.05 -0.04 -0.04 7.74 7.77 3h5qA1 GLN 316 H -0.18 0.38 -0.52 -0.55 8.47 7.60 3h5qA1 GLN 316 HA -0.33 0.11 0.84 -0.75 4.36 4.23 3h5qA1 GLN 316 HB2 -0.40 0.06 0.14 -0.04 2.15 1.91 3h5qA1 GLN 316 HB3 -0.97 0.13 0.36 -0.04 2.02 1.50 3h5qA1 GLN 316 HG2 -0.27 -0.05 0.09 -0.04 2.40 2.12 3h5qA1 GLN 316 HG3 -0.13 0.01 -0.26 -0.04 2.39 1.96 3h5qA1 GLN 316 HE21 0.03 0.29 0.22 -0.04 6.97 7.48 3h5qA1 GLN 316 HE22 -0.48 0.26 0.29 -0.04 7.69 7.72 3h5qA1 GLY 317 H -0.09 0.46 -0.14 -0.55 8.43 8.11 3h5qA1 GLY 317 HA2 0.02 -0.06 0.28 -0.51 4.01 3.73 3h5qA1 GLY 317 HA3 0.08 0.14 0.27 -0.51 4.01 3.99 3h5qA1 GLY 318 H -0.03 0.50 -0.30 -0.55 8.43 8.06 3h5qA1 GLY 318 HA2 0.05 0.14 0.19 -0.51 4.01 3.88 3h5qA1 GLY 318 HA3 0.04 -0.04 0.06 -0.51 4.01 3.56 3h5qA1 ASP 319 H 0.00 0.48 0.14 -0.55 8.40 8.48 3h5qA1 ASP 319 HA -0.01 0.10 0.77 -0.75 4.63 4.74 3h5qA1 ASP 319 HB2 0.00 0.11 0.12 -0.04 2.71 2.90 3h5qA1 ASP 319 HB3 -0.00 -0.00 0.24 -0.04 2.70 2.89 3h5qA1 GLU 320 H -0.03 0.35 0.05 -0.55 8.60 8.42 3h5qA1 GLU 320 HA -0.09 0.08 0.24 -0.75 4.29 3.77 3h5qA1 GLU 320 HB2 -0.06 -0.02 0.14 -0.04 2.09 2.11 3h5qA1 GLU 320 HB3 -0.06 0.13 0.08 -0.04 1.99 2.11 3h5qA1 GLU 320 HG2 -0.01 -0.04 -0.25 -0.04 2.34 2.00 3h5qA1 GLU 320 HG3 -0.02 0.06 -0.06 -0.04 2.34 2.28 3h5qA1 THR 321 H 0.00 0.09 -0.36 -0.55 8.28 7.47 3h5qA1 THR 321 HA 0.03 0.10 0.47 -0.75 4.39 4.24 3h5qA1 THR 321 HB 0.11 0.03 0.04 -0.04 4.32 4.46 3h5qA1 THR 321 HG23 0.03 0.01 -0.00 -0.04 1.22 1.21 3h5qA1 VAL 322 H 0.01 0.40 -0.28 -0.55 8.24 7.82 3h5qA1 VAL 322 HA 0.06 0.09 0.39 -0.75 4.13 3.91 3h5qA1 VAL 322 HB -0.02 0.13 0.02 -0.04 2.12 2.22 3h5qA1 VAL 322 HG13 0.01 0.00 -0.18 -0.04 0.97 0.76 3h5qA1 VAL 322 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 3h5qA1 ILE 323 H -0.03 0.32 -0.41 -0.55 8.25 7.58 3h5qA1 ILE 323 HA 0.02 0.03 0.33 -0.75 4.18 3.81 3h5qA1 ILE 323 HB -0.03 0.16 0.07 -0.04 1.89 2.05 3h5qA1 ILE 323 HG12 -0.16 -0.02 0.00 -0.04 1.49 1.28 3h5qA1 ILE 323 HG13 -0.27 0.01 -0.13 -0.04 1.21 0.78 3h5qA1 ILE 323 HG23 0.12 0.00 -0.13 -0.04 0.93 0.88 3h5qA1 ILE 323 HD13 -0.11 -0.02 -0.15 -0.04 0.88 0.56 3h5qA1 ASP 324 H -0.06 0.19 -0.28 -0.55 8.40 7.71 3h5qA1 ASP 324 HA -0.15 0.09 0.57 -0.75 4.63 4.38 3h5qA1 ASP 324 HB2 -0.16 0.08 0.12 -0.04 2.71 2.70 3h5qA1 ASP 324 HB3 -0.51 -0.05 0.03 -0.04 2.70 2.13 3h5qA1 HIS 325 H -0.02 0.24 -0.42 -0.55 8.41 7.67 3h5qA1 HIS 325 HA 0.01 0.15 0.82 -0.75 4.63 4.85 3h5qA1 HIS 325 HB2 0.00 0.04 0.09 -0.04 3.26 3.35 3h5qA1 HIS 325 HB3 0.00 -0.10 0.11 -0.04 3.20 3.17 3h5qA1 HIS 325 HD2 0.01 -0.02 0.00 -0.04 6.97 6.91 3h5qA1 HIS 325 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.62 3h5qA1 PRO 326 HA 0.03 0.16 0.23 -0.51 4.44 4.35 3h5qA1 PRO 326 HB2 0.02 -0.07 0.00 -0.04 2.28 2.19 3h5qA1 PRO 326 HB3 0.03 0.08 0.06 -0.04 2.02 2.14 3h5qA1 PRO 326 HG2 0.02 -0.05 -0.04 -0.04 2.03 1.92 3h5qA1 PRO 326 HG3 0.01 0.07 -0.02 -0.04 2.03 2.06 3h5qA1 PRO 326 HD2 -0.00 0.11 -0.08 -0.04 3.68 3.67 3h5qA1 PRO 326 HD3 -0.02 0.35 -0.45 -0.04 3.65 3.49 3h5qA1 GLU 327 H 0.06 0.10 -0.47 -0.55 8.60 7.75 3h5qA1 GLU 327 HA 0.03 0.06 0.45 -0.75 4.29 4.08 3h5qA1 GLU 327 HB2 0.03 -0.00 0.06 -0.04 2.09 2.14 3h5qA1 GLU 327 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 3h5qA1 GLU 327 HG2 0.05 0.08 -0.20 -0.04 2.34 2.23 3h5qA1 GLU 327 HG3 0.03 -0.03 -0.07 -0.04 2.34 2.23 3h5qA1 ARG 328 H 0.05 0.53 -0.24 -0.55 8.46 8.25 3h5qA1 ARG 328 HA 0.02 0.09 0.58 -0.75 4.34 4.27 3h5qA1 ARG 328 HB2 0.04 0.06 0.04 -0.04 1.90 1.99 3h5qA1 ARG 328 HB3 0.02 -0.07 0.10 -0.04 1.80 1.81 3h5qA1 ARG 328 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.55 3h5qA1 ARG 328 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.63 3h5qA1 ARG 328 HD2 0.06 0.04 -0.01 -0.04 3.22 3.27 3h5qA1 ARG 328 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.10 3h5qA1 LEU 329 H 0.02 0.38 -0.35 -0.55 8.37 7.88 3h5qA1 LEU 329 HA 0.01 0.05 0.47 -0.75 4.35 4.13 3h5qA1 LEU 329 HB2 0.01 0.13 0.05 -0.04 1.64 1.78 3h5qA1 LEU 329 HB3 0.00 -0.02 0.02 -0.04 1.64 1.61 3h5qA1 LEU 329 HG 0.02 -0.04 0.01 -0.04 1.64 1.58 3h5qA1 LEU 329 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 3h5qA1 LEU 329 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.75 3h5qA1 PRO 330 HA 0.00 0.01 0.43 -0.51 4.44 4.37 3h5qA1 PRO 330 HB2 0.00 -0.08 -0.07 -0.04 2.28 2.09 3h5qA1 PRO 330 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 3h5qA1 PRO 330 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 3h5qA1 PRO 330 HG3 0.01 0.06 0.12 -0.04 2.03 2.17 3h5qA1 PRO 330 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 3h5qA1 PRO 330 HD3 0.01 0.23 0.25 -0.04 3.65 4.09 3h5qA1 GLN 331 H 0.00 0.16 0.16 -0.55 8.47 8.24 3h5qA1 GLN 331 HA 0.03 0.10 0.70 -0.75 4.36 4.44 3h5qA1 GLN 331 HB2 0.00 -0.06 0.07 -0.04 2.15 2.12 3h5qA1 GLN 331 HB3 0.03 0.02 -0.02 -0.04 2.02 2.01 3h5qA1 GLN 331 HG2 0.01 0.42 -0.19 -0.04 2.40 2.61 3h5qA1 GLN 331 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.33 3h5qA1 GLN 331 HE21 0.06 -0.08 -0.04 -0.04 6.97 6.87 3h5qA1 GLN 331 HE22 0.06 -0.02 -0.02 -0.04 7.69 7.67 3h5qA1 ALA 332 H 0.10 0.17 0.04 -0.55 8.40 8.17 3h5qA1 ALA 332 HA 0.01 -0.02 0.34 -0.75 4.34 3.91 3h5qA1 ALA 332 HB3 0.11 0.06 -0.26 -0.04 1.41 1.28 3h5qA1 GLN 333 H -0.11 0.06 0.15 -0.55 8.47 8.02 3h5qA1 GLN 333 HA -0.20 0.08 0.35 -0.75 4.36 3.83 3h5qA1 GLN 333 HB2 -0.63 -0.01 0.15 -0.04 2.15 1.62 3h5qA1 GLN 333 HB3 -0.96 -0.03 -0.05 -0.04 2.02 0.94 3h5qA1 GLN 333 HG2 -0.21 0.02 0.07 -0.04 2.40 2.24 3h5qA1 GLN 333 HG3 -0.16 -0.01 0.14 -0.04 2.39 2.32 3h5qA1 GLN 333 HE21 -0.07 -0.03 0.00 -0.04 6.97 6.83 3h5qA1 GLN 333 HE22 -0.30 -0.00 0.00 -0.04 7.69 7.35 3h5qA1 TYR 334 H -0.06 0.57 -0.04 -0.55 8.29 8.21 3h5qA1 TYR 334 HA -0.01 0.15 0.90 -0.75 4.56 4.84 3h5qA1 TYR 334 HB2 -0.00 -0.01 -0.00 -0.04 3.06 3.01 3h5qA1 TYR 334 HB3 -0.01 -0.01 -0.11 -0.04 2.98 2.81 3h5qA1 TYR 334 HD2 0.00 0.02 -0.33 -0.04 7.15 6.80 3h5qA1 TYR 334 HE2 0.00 -0.00 -0.21 -0.04 6.85 6.61 3h5qA1 GLN 335 H 0.05 0.21 0.08 -0.55 8.47 8.25 3h5qA1 GLN 335 HA -0.20 0.33 0.97 -0.75 4.36 4.70 3h5qA1 GLN 335 HB2 -0.06 -0.01 0.11 -0.04 2.15 2.15 3h5qA1 GLN 335 HB3 -0.18 -0.03 -0.00 -0.04 2.02 1.76 3h5qA1 GLN 335 HG2 -0.79 -0.01 -0.09 -0.04 2.40 1.46 3h5qA1 GLN 335 HG3 -0.14 0.02 -0.47 -0.04 2.39 1.75 3h5qA1 GLN 335 HE21 0.07 -0.01 -0.07 -0.04 6.97 6.92 3h5qA1 GLN 335 HE22 0.06 0.19 -0.15 -0.04 7.69 7.75 3h5qA1 ILE 336 H -0.06 0.78 0.29 -0.55 8.25 8.71 3h5qA1 ILE 336 HA 0.00 0.12 0.90 -0.75 4.18 4.44 3h5qA1 ILE 336 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 3h5qA1 ILE 336 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.36 3h5qA1 ILE 336 HG13 0.04 -0.06 -0.40 -0.04 1.21 0.75 3h5qA1 ILE 336 HG23 0.02 0.04 -0.06 -0.04 0.93 0.89 3h5qA1 ILE 336 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.77 3h5qA1 GLU 337 H 0.00 0.13 0.18 -0.55 8.60 8.37 3h5qA1 GLU 337 HA 0.03 0.14 0.63 -0.75 4.29 4.34 3h5qA1 GLU 337 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 3h5qA1 GLU 337 HB3 0.02 -0.01 0.03 -0.04 1.99 1.98 3h5qA1 GLU 337 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 3h5qA1 GLU 337 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 3h5qA1 TYR 338 H 0.14 0.60 0.37 -0.55 8.29 8.84 3h5qA1 TYR 338 HA -0.01 0.12 0.81 -0.75 4.56 4.73 3h5qA1 TYR 338 HB2 -0.00 0.04 -0.06 -0.04 3.06 2.99 3h5qA1 TYR 338 HB3 -0.00 -0.01 0.12 -0.04 2.98 3.05 3h5qA1 TYR 338 HD2 -0.00 -0.08 -0.13 -0.04 7.15 6.90 3h5qA1 TYR 338 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 3h5qA1 LYS 339 H -0.34 0.19 0.05 -0.55 8.42 7.76 3h5qA1 LYS 339 HA -0.05 0.17 0.58 -0.75 4.32 4.27 3h5qA1 LYS 339 HB2 -0.12 -0.02 -0.05 -0.04 1.87 1.64 3h5qA1 LYS 339 HB3 -0.07 0.00 -0.19 -0.04 1.79 1.49 3h5qA1 LYS 339 HG2 -0.03 -0.02 -0.52 -0.04 1.46 0.86 3h5qA1 LYS 339 HG3 -0.04 -0.13 -0.43 -0.04 1.46 0.83 3h5qA1 LYS 339 HD2 -0.05 -0.05 -0.07 -0.04 1.69 1.49 3h5qA1 LYS 339 HD3 -0.03 0.36 0.01 -0.04 1.68 1.97 3h5qA1 LYS 339 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.81 3h5qA1 LYS 339 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3h5qA1 ALA 340 H -0.04 0.74 0.20 -0.55 8.40 8.75 3h5qA1 ALA 340 HA -0.03 0.06 0.51 -0.75 4.34 4.12 3h5qA1 ALA 340 HB3 -0.01 0.07 0.00 -0.04 1.41 1.43 3h5qA1 LYS 341 H -0.04 0.19 0.16 -0.55 8.42 8.18 3h5qA1 LYS 341 HA -0.06 0.11 0.59 -0.75 4.32 4.21 3h5qA1 LYS 341 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 3h5qA1 LYS 341 HB3 -0.03 -0.00 0.11 -0.04 1.79 1.83 3h5qA1 LYS 341 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 3h5qA1 LYS 341 HG3 -0.11 0.08 0.04 -0.04 1.46 1.42 3h5qA1 LYS 341 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 3h5qA1 LYS 341 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 3h5qA1 LYS 341 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 3h5qA1 LYS 341 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 3h5qA1 LYS 342 H -0.02 0.19 -0.21 -0.55 8.42 7.83 3h5qA1 LYS 342 HA -0.01 0.09 0.45 -0.75 4.32 4.09 3h5qA1 LYS 342 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 3h5qA1 LYS 342 HB3 -0.00 0.12 -0.04 -0.04 1.79 1.83 3h5qA1 LYS 342 HG2 0.01 -0.03 -0.15 -0.04 1.46 1.25 3h5qA1 LYS 342 HG3 0.01 -0.07 -0.23 -0.04 1.46 1.12 3h5qA1 LYS 342 HD2 0.02 0.10 -0.19 -0.04 1.69 1.58 3h5qA1 LYS 342 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 3h5qA1 LYS 342 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 3h5qA1 LYS 342 HE3 0.02 0.00 0.05 -0.04 2.99 3.03 3h5qA1 SER 343 H -0.01 0.16 0.12 -0.55 8.46 8.18 3h5qA1 SER 343 HA -0.03 0.16 0.62 -0.75 4.49 4.49 3h5qA1 SER 343 HB2 -0.01 0.04 0.09 -0.04 3.95 4.04 3h5qA1 SER 343 HB3 -0.04 0.12 0.19 -0.04 3.93 4.16 3h5qA1 GLY 344 H -0.09 0.70 0.31 -0.55 8.43 8.80 3h5qA1 GLY 344 HA2 0.03 -0.03 0.29 -0.51 4.01 3.79 3h5qA1 GLY 344 HA3 0.06 0.15 0.64 -0.51 4.01 4.35 3h5qA1 TYR 345 H 0.18 0.67 0.28 -0.55 8.29 8.87 3h5qA1 TYR 345 HA 0.01 0.23 0.83 -0.75 4.56 4.88 3h5qA1 TYR 345 HB2 -0.00 0.10 -0.34 -0.04 3.06 2.78 3h5qA1 TYR 345 HB3 -0.04 0.05 -0.22 -0.04 2.98 2.73 3h5qA1 TYR 345 HD2 0.03 0.08 -0.29 -0.04 7.15 6.93 3h5qA1 TYR 345 HE2 0.10 0.00 -0.00 -0.04 6.85 6.91 3h5qA1 VAL 346 H 0.07 0.64 0.17 -0.55 8.24 8.58 3h5qA1 VAL 346 HA 0.05 0.15 0.73 -0.75 4.13 4.30 3h5qA1 VAL 346 HB 0.04 0.10 0.01 -0.04 2.12 2.22 3h5qA1 VAL 346 HG13 0.03 -0.00 -0.28 -0.04 0.97 0.67 3h5qA1 VAL 346 HG23 0.03 0.02 -0.09 -0.04 0.95 0.86 3h5qA1 THR 347 H 0.04 0.60 0.34 -0.55 8.28 8.71 3h5qA1 THR 347 HA 0.01 0.18 0.95 -0.75 4.39 4.78 3h5qA1 THR 347 HB 0.00 -0.00 -0.03 -0.04 4.32 4.25 3h5qA1 THR 347 HG23 0.02 0.02 -0.27 -0.04 1.22 0.95 3h5qA1 GLU 348 H 0.02 0.29 0.26 -0.55 8.60 8.63 3h5qA1 GLU 348 HA 0.01 0.00 0.85 -0.75 4.29 4.39 3h5qA1 GLU 348 HB2 0.01 0.00 -0.15 -0.04 2.09 1.91 3h5qA1 GLU 348 HB3 0.01 -0.12 0.06 -0.04 1.99 1.91 3h5qA1 GLU 348 HG2 0.01 0.04 -0.24 -0.04 2.34 2.11 3h5qA1 GLU 348 HG3 0.01 0.04 0.03 -0.04 2.34 2.37 3h5qA1 LEU 349 H 0.00 0.37 0.14 -0.55 8.37 8.34 3h5qA1 LEU 349 HA -0.00 0.32 0.77 -0.75 4.35 4.68 3h5qA1 LEU 349 HB2 -0.00 -0.02 0.26 -0.04 1.64 1.83 3h5qA1 LEU 349 HB3 -0.01 0.02 0.05 -0.04 1.64 1.65 3h5qA1 LEU 349 HG 0.01 -0.13 -0.35 -0.04 1.64 1.13 3h5qA1 LEU 349 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 3h5qA1 LEU 349 HD23 0.00 0.04 0.05 -0.04 0.89 0.94 3h5qA1 VAL 350 H -0.01 0.72 0.22 -0.55 8.24 8.62 3h5qA1 VAL 350 HA -0.00 0.10 0.54 -0.75 4.13 4.01 3h5qA1 VAL 350 HB -0.01 -0.01 0.20 -0.04 2.12 2.25 3h5qA1 VAL 350 HG13 0.00 -0.06 -0.07 -0.04 0.97 0.79 3h5qA1 VAL 350 HG23 0.00 0.07 0.01 -0.04 0.95 0.99 3h5qA1 SER 351 H -0.00 0.26 0.17 -0.55 8.46 8.35 3h5qA1 SER 351 HA -0.02 0.08 0.16 -0.75 4.49 3.96 3h5qA1 SER 351 HB2 0.02 -0.01 0.10 -0.04 3.95 4.01 3h5qA1 SER 351 HB3 0.01 -0.05 -0.03 -0.04 3.93 3.82 3h5qA1 ASN 352 H 0.00 0.18 -0.09 -0.55 8.53 8.08 3h5qA1 ASN 352 HA -0.05 0.04 0.30 -0.75 4.76 4.30 3h5qA1 ASN 352 HB2 0.04 0.02 0.05 -0.04 2.88 2.94 3h5qA1 ASN 352 HB3 0.10 0.04 -0.00 -0.04 2.79 2.88 3h5qA1 ASN 352 HD21 0.09 0.13 -0.09 -0.04 7.03 7.12 3h5qA1 ASN 352 HD22 0.07 0.01 -0.01 -0.04 7.74 7.77 3h5qA1 ASP 353 H -0.04 0.14 -0.34 -0.55 8.40 7.61 3h5qA1 ASP 353 HA -0.07 0.07 0.49 -0.75 4.63 4.36 3h5qA1 ASP 353 HB2 -0.03 0.07 0.05 -0.04 2.71 2.76 3h5qA1 ASP 353 HB3 -0.04 0.07 -0.04 -0.04 2.70 2.66 3h5qA1 ILE 354 H -0.08 0.51 -0.10 -0.55 8.25 8.04 3h5qA1 ILE 354 HA -0.10 0.03 0.51 -0.75 4.18 3.87 3h5qA1 ILE 354 HB -0.07 0.08 0.03 -0.04 1.89 1.89 3h5qA1 ILE 354 HG12 -0.09 -0.03 -0.05 -0.04 1.49 1.28 3h5qA1 ILE 354 HG13 -0.06 0.07 -0.04 -0.04 1.21 1.14 3h5qA1 ILE 354 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.68 3h5qA1 ILE 354 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.60 3h5qA1 GLY 355 H -0.22 0.54 -0.19 -0.55 8.43 8.02 3h5qA1 GLY 355 HA2 -0.19 -0.03 0.39 -0.51 4.01 3.68 3h5qA1 GLY 355 HA3 -0.70 0.00 0.28 -0.51 4.01 3.08 3h5qA1 VAL 356 H -0.35 0.53 -0.04 -0.55 8.24 7.83 3h5qA1 VAL 356 HA -0.01 0.03 0.44 -0.75 4.13 3.83 3h5qA1 VAL 356 HB -0.06 0.07 0.13 -0.04 2.12 2.21 3h5qA1 VAL 356 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 3h5qA1 VAL 356 HG23 0.02 0.05 0.01 -0.04 0.95 0.99 3h5qA1 ALA 357 H -0.09 0.54 -0.24 -0.55 8.40 8.06 3h5qA1 ALA 357 HA -0.03 -0.06 0.42 -0.75 4.34 3.92 3h5qA1 ALA 357 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.38 3h5qA1 SER 358 H -0.06 0.55 -0.19 -0.55 8.46 8.21 3h5qA1 SER 358 HA -0.00 -0.03 0.18 -0.75 4.49 3.88 3h5qA1 SER 358 HB2 -0.02 -0.06 0.07 -0.04 3.95 3.90 3h5qA1 SER 358 HB3 -0.02 0.13 0.08 -0.04 3.93 4.08 3h5qA1 LEU 361 HA 0.03 -0.15 0.38 -0.75 4.35 3.86 3h5qA1 LEU 361 HB2 0.03 0.17 -0.26 -0.04 1.64 1.54 3h5qA1 LEU 361 HB3 0.05 -0.13 0.10 -0.04 1.64 1.62 3h5qA1 LEU 361 HG 0.02 0.24 -0.20 -0.04 1.64 1.66 3h5qA1 LEU 361 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 3h5qA1 LEU 361 HD23 0.04 -0.06 -0.00 -0.04 0.89 0.83 3h5qA1 GLY 362 H 0.03 0.31 -0.26 -0.55 8.43 7.96 3h5qA1 GLY 362 HA2 0.03 0.05 0.33 -0.51 4.01 3.90 3h5qA1 GLY 362 HA3 0.03 0.06 0.91 -0.51 4.01 4.50 3h5qA1 ALA 363 H 0.03 0.42 0.17 -0.55 8.40 8.47 3h5qA1 ALA 363 HA 0.02 0.11 0.39 -0.75 4.34 4.10 3h5qA1 ALA 363 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 3h5qA1 GLY 364 H 0.03 0.09 -0.21 -0.55 8.43 7.80 3h5qA1 GLY 364 HA2 0.02 0.03 0.38 -0.51 4.01 3.93 3h5qA1 GLY 364 HA3 0.04 0.24 -0.25 -0.51 4.01 3.53 3h5qA1 ARG 365 H 0.01 0.23 -0.03 -0.55 8.46 8.11 3h5qA1 ARG 365 HA 0.01 0.11 0.69 -0.75 4.34 4.41 3h5qA1 ARG 365 HB2 0.00 0.04 -0.06 -0.04 1.90 1.84 3h5qA1 ARG 365 HB3 0.01 0.01 -0.18 -0.04 1.80 1.59 3h5qA1 ARG 365 HG2 0.01 -0.02 -0.46 -0.04 1.67 1.16 3h5qA1 ARG 365 HG3 0.01 -0.04 -0.21 -0.04 1.67 1.39 3h5qA1 ARG 365 HD2 0.01 -0.01 -0.15 -0.04 3.22 3.02 3h5qA1 ARG 365 HD3 0.01 0.13 -0.11 -0.04 3.22 3.21 3h5qA1 LEU 366 H 0.01 0.11 0.15 -0.55 8.37 8.09 3h5qA1 LEU 366 HA 0.01 0.17 0.79 -0.75 4.35 4.56 3h5qA1 LEU 366 HB2 0.01 -0.03 0.15 -0.04 1.64 1.74 3h5qA1 LEU 366 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 3h5qA1 LEU 366 HG 0.02 0.03 -0.01 -0.04 1.64 1.64 3h5qA1 LEU 366 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 3h5qA1 LEU 366 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 3h5qA1 THR 367 H 0.01 0.08 0.12 -0.55 8.28 7.94 3h5qA1 THR 367 HA 0.00 0.30 0.89 -0.75 4.39 4.83 3h5qA1 THR 367 HB 0.01 0.08 0.08 -0.04 4.32 4.44 3h5qA1 THR 367 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 3h5qA1 LYS 368 H 0.00 0.21 0.11 -0.55 8.42 8.19 3h5qA1 LYS 368 HA 0.00 0.10 0.33 -0.75 4.32 4.00 3h5qA1 LYS 368 HB2 0.00 0.02 0.12 -0.04 1.87 1.97 3h5qA1 LYS 368 HB3 0.00 -0.00 0.05 -0.04 1.79 1.79 3h5qA1 LYS 368 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 3h5qA1 LYS 368 HG3 0.00 -0.02 0.11 -0.04 1.46 1.51 3h5qA1 LYS 368 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 3h5qA1 LYS 368 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 3h5qA1 LYS 368 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.95 3h5qA1 LYS 368 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 3h5qA1 GLU 369 H 0.01 -0.10 -0.54 -0.55 8.60 7.42 3h5qA1 GLU 369 HA 0.01 0.23 0.69 -0.75 4.29 4.46 3h5qA1 GLU 369 HB2 0.00 -0.08 0.01 -0.04 2.09 1.99 3h5qA1 GLU 369 HB3 0.01 0.01 0.01 -0.04 1.99 1.97 3h5qA1 GLU 369 HG2 0.00 0.02 0.01 -0.04 2.34 2.34 3h5qA1 GLU 369 HG3 0.00 0.03 -0.12 -0.04 2.34 2.21 3h5qA1 ASP 370 H 0.01 0.31 -0.15 -0.55 8.40 8.02 3h5qA1 ASP 370 HA 0.01 0.04 0.53 -0.75 4.63 4.46 3h5qA1 ASP 370 HB2 0.01 0.03 0.11 -0.04 2.71 2.81 3h5qA1 ASP 370 HB3 0.01 0.16 0.07 -0.04 2.70 2.90 3h5qA1 ASP 371 H 0.01 0.10 0.18 -0.55 8.40 8.15 3h5qA1 ASP 371 HA 0.01 0.17 0.76 -0.75 4.63 4.81 3h5qA1 ASP 371 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 3h5qA1 ASP 371 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 3h5qA1 ILE 372 H 0.02 0.15 0.12 -0.55 8.25 7.99 3h5qA1 ILE 372 HA 0.02 0.30 0.67 -0.75 4.18 4.41 3h5qA1 ILE 372 HB 0.02 -0.07 0.01 -0.04 1.89 1.81 3h5qA1 ILE 372 HG12 0.02 0.06 -0.47 -0.04 1.49 1.06 3h5qA1 ILE 372 HG13 0.02 -0.01 -0.33 -0.04 1.21 0.84 3h5qA1 ILE 372 HG23 0.02 -0.02 -0.37 -0.04 0.93 0.52 3h5qA1 ILE 372 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 3h5qA1 ASP 373 H 0.02 0.81 0.22 -0.55 8.40 8.90 3h5qA1 ASP 373 HA 0.02 0.08 0.81 -0.75 4.63 4.78 3h5qA1 ASP 373 HB2 0.02 0.06 0.10 -0.04 2.71 2.85 3h5qA1 ASP 373 HB3 0.02 0.05 0.16 -0.04 2.70 2.89 3h5qA1 LEU 374 H 0.01 0.24 0.07 -0.55 8.37 8.15 3h5qA1 LEU 374 HA 0.01 0.10 0.38 -0.75 4.35 4.09 3h5qA1 LEU 374 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 3h5qA1 LEU 374 HB3 0.01 -0.04 0.12 -0.04 1.64 1.68 3h5qA1 LEU 374 HG 0.02 0.02 -0.04 -0.04 1.64 1.60 3h5qA1 LEU 374 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 3h5qA1 LEU 374 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 3h5qA1 ALA 375 H 0.01 0.04 -0.38 -0.55 8.40 7.53 3h5qA1 ALA 375 HA -0.00 0.21 0.30 -0.75 4.34 4.09 3h5qA1 ALA 375 HB3 0.01 -0.02 -0.35 -0.04 1.41 1.01 3h5qA1 VAL 376 H 0.02 0.23 -0.28 -0.55 8.24 7.65 3h5qA1 VAL 376 HA 0.07 0.17 0.45 -0.75 4.13 4.07 3h5qA1 VAL 376 HB 0.06 0.17 0.22 -0.04 2.12 2.52 3h5qA1 VAL 376 HG13 0.05 -0.04 -0.08 -0.04 0.97 0.85 3h5qA1 VAL 376 HG23 0.03 0.09 -0.31 -0.04 0.95 0.72 3h5qA1 GLY 377 H 0.09 0.55 0.40 -0.55 8.43 8.92 3h5qA1 GLY 377 HA2 0.02 0.06 0.41 -0.51 4.01 3.98 3h5qA1 GLY 377 HA3 -0.00 0.16 0.97 -0.51 4.01 4.62 3h5qA1 ILE 378 H 0.00 0.58 0.39 -0.55 8.25 8.68 3h5qA1 ILE 378 HA 0.09 0.24 1.00 -0.75 4.18 4.75 3h5qA1 ILE 378 HB -0.01 -0.02 0.13 -0.04 1.89 1.94 3h5qA1 ILE 378 HG12 -0.01 -0.04 -0.25 -0.04 1.49 1.15 3h5qA1 ILE 378 HG13 -0.05 0.02 -0.09 -0.04 1.21 1.05 3h5qA1 ILE 378 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.61 3h5qA1 ILE 378 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.71 3h5qA1 VAL 379 H 0.14 0.65 0.27 -0.55 8.24 8.75 3h5qA1 VAL 379 HA 0.02 0.28 0.84 -0.75 4.13 4.51 3h5qA1 VAL 379 HB 0.14 -0.07 0.10 -0.04 2.12 2.26 3h5qA1 VAL 379 HG13 0.03 0.01 -0.24 -0.04 0.97 0.74 3h5qA1 VAL 379 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.68 3h5qA1 LEU 380 H 0.01 0.72 0.16 -0.55 8.37 8.71 3h5qA1 LEU 380 HA 0.01 0.02 0.63 -0.75 4.35 4.26 3h5qA1 LEU 380 HB2 0.00 -0.00 0.19 -0.04 1.64 1.79 3h5qA1 LEU 380 HB3 0.01 0.13 0.13 -0.04 1.64 1.86 3h5qA1 LEU 380 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 3h5qA1 LEU 380 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.88 3h5qA1 LEU 380 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 3h5qA1 ASN 381 H 0.03 0.72 0.40 -0.55 8.53 9.13 3h5qA1 ASN 381 HA 0.02 0.11 0.72 -0.75 4.76 4.86 3h5qA1 ASN 381 HB2 0.03 0.11 -0.33 -0.04 2.88 2.66 3h5qA1 ASN 381 HB3 0.02 -0.04 0.05 -0.04 2.79 2.79 3h5qA1 ASN 381 HD21 0.04 -0.03 -0.28 -0.04 7.03 6.73 3h5qA1 ASN 381 HD22 0.04 -0.05 -0.40 -0.04 7.74 7.29 3h5qA1 LYS 382 H 0.02 0.24 0.12 -0.55 8.42 8.25 3h5qA1 LYS 382 HA 0.01 0.11 0.77 -0.75 4.32 4.46 3h5qA1 LYS 382 HB2 0.02 -0.05 0.03 -0.04 1.87 1.84 3h5qA1 LYS 382 HB3 0.02 0.02 -0.02 -0.04 1.79 1.76 3h5qA1 LYS 382 HG2 0.02 0.04 -0.31 -0.04 1.46 1.16 3h5qA1 LYS 382 HG3 0.01 -0.09 -0.10 -0.04 1.46 1.23 3h5qA1 LYS 382 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 3h5qA1 LYS 382 HD3 0.01 0.18 0.14 -0.04 1.68 1.96 3h5qA1 LYS 382 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 3h5qA1 LYS 382 HE3 -0.02 -0.10 0.08 -0.04 2.99 2.91 3h5qA1 LYS 383 H 0.02 0.16 0.12 -0.55 8.42 8.16 3h5qA1 LYS 383 HA 0.01 0.20 0.76 -0.75 4.32 4.54 3h5qA1 LYS 383 HB2 0.01 0.01 -0.03 -0.04 1.87 1.82 3h5qA1 LYS 383 HB3 0.01 -0.00 0.10 -0.04 1.79 1.86 3h5qA1 LYS 383 HG2 0.01 -0.08 -0.31 -0.04 1.46 1.04 3h5qA1 LYS 383 HG3 0.00 -0.07 -0.08 -0.04 1.46 1.27 3h5qA1 LYS 383 HD2 0.00 0.12 -0.14 -0.04 1.69 1.64 3h5qA1 LYS 383 HD3 0.00 0.06 -0.16 -0.04 1.68 1.54 3h5qA1 LYS 383 HE2 0.00 -0.14 0.04 -0.04 2.99 2.86 3h5qA1 LYS 383 HE3 -0.00 0.06 -0.02 -0.04 2.99 2.99 3h5qA1 ILE 384 H 0.01 0.14 0.06 -0.55 8.25 7.90 3h5qA1 ILE 384 HA 0.02 0.09 0.16 -0.75 4.18 3.68 3h5qA1 ILE 384 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 3h5qA1 ILE 384 HG12 0.01 -0.11 -0.41 -0.04 1.49 0.94 3h5qA1 ILE 384 HG13 0.01 -0.04 -0.04 -0.04 1.21 1.09 3h5qA1 ILE 384 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.80 3h5qA1 ILE 384 HD13 0.01 0.02 -0.03 -0.04 0.88 0.83 3h5qA1 GLY 385 H 0.03 0.75 0.31 -0.55 8.43 8.98 3h5qA1 GLY 385 HA2 -0.05 0.04 0.28 -0.51 4.01 3.77 3h5qA1 GLY 385 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 3h5qA1 ASP 386 H 0.06 0.56 -0.08 -0.55 8.40 8.38 3h5qA1 ASP 386 HA 0.09 0.06 0.78 -0.75 4.63 4.81 3h5qA1 ASP 386 HB2 0.03 0.05 0.19 -0.04 2.71 2.94 3h5qA1 ASP 386 HB3 0.01 0.12 0.05 -0.04 2.70 2.84 3h5qA1 LYS 387 H 0.01 0.11 0.24 -0.55 8.42 8.22 3h5qA1 LYS 387 HA -0.64 0.20 0.76 -0.75 4.32 3.89 3h5qA1 LYS 387 HB2 -0.24 0.00 0.18 -0.04 1.87 1.77 3h5qA1 LYS 387 HB3 -0.13 -0.03 0.11 -0.04 1.79 1.70 3h5qA1 LYS 387 HG2 -0.20 -0.07 -0.15 -0.04 1.46 0.99 3h5qA1 LYS 387 HG3 -0.58 0.19 0.15 -0.04 1.46 1.17 3h5qA1 LYS 387 HD2 -0.18 -0.02 0.01 -0.04 1.69 1.45 3h5qA1 LYS 387 HD3 -0.14 0.00 0.04 -0.04 1.68 1.54 3h5qA1 LYS 387 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 3h5qA1 LYS 387 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.88 3h5qA1 VAL 388 H -0.25 0.68 0.32 -0.55 8.24 8.43 3h5qA1 VAL 388 HA -0.07 0.11 0.66 -0.75 4.13 4.09 3h5qA1 VAL 388 HB -0.03 0.10 -0.27 -0.04 2.12 1.87 3h5qA1 VAL 388 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.64 3h5qA1 VAL 388 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 3h5qA1 GLU 389 H -0.05 0.18 0.10 -0.55 8.60 8.29 3h5qA1 GLU 389 HA -0.05 0.10 0.97 -0.75 4.29 4.56 3h5qA1 GLU 389 HB2 -0.03 0.00 0.02 -0.04 2.09 2.04 3h5qA1 GLU 389 HB3 -0.03 0.06 0.05 -0.04 1.99 2.03 3h5qA1 GLU 389 HG2 -0.05 -0.00 -0.10 -0.04 2.34 2.14 3h5qA1 GLU 389 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 3h5qA1 GLU 390 H -0.03 0.09 -0.06 -0.55 8.60 8.06 3h5qA1 GLU 390 HA -0.03 0.13 0.03 -0.75 4.29 3.66 3h5qA1 GLU 390 HB2 -0.02 -0.14 -0.13 -0.04 2.09 1.76 3h5qA1 GLU 390 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 3h5qA1 GLU 390 HG2 -0.03 0.02 -0.31 -0.04 2.34 1.98 3h5qA1 GLU 390 HG3 -0.03 0.09 -0.25 -0.04 2.34 2.12 3h5qA1 GLY 391 H -0.04 0.75 0.22 -0.55 8.43 8.81 3h5qA1 GLY 391 HA2 -0.04 -0.00 0.31 -0.51 4.01 3.76 3h5qA1 GLY 391 HA3 -0.03 0.09 0.49 -0.51 4.01 4.06 3h5qA1 GLU 392 H -0.03 0.52 -0.33 -0.55 8.60 8.22 3h5qA1 GLU 392 HA -0.01 0.09 0.60 -0.75 4.29 4.21 3h5qA1 GLU 392 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.02 3h5qA1 GLU 392 HB3 -0.02 -0.00 0.06 -0.04 1.99 1.99 3h5qA1 GLU 392 HG2 -0.01 0.18 -0.10 -0.04 2.34 2.38 3h5qA1 GLU 392 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 3h5qA1 SER 393 H 0.00 0.13 0.11 -0.55 8.46 8.16 3h5qA1 SER 393 HA 0.02 0.10 0.34 -0.75 4.49 4.19 3h5qA1 SER 393 HB2 0.01 -0.00 0.07 -0.04 3.95 3.99 3h5qA1 SER 393 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 3h5qA1 LEU 394 H 0.09 0.53 0.46 -0.55 8.37 8.91 3h5qA1 LEU 394 HA 0.05 0.11 0.76 -0.75 4.35 4.52 3h5qA1 LEU 394 HB2 0.29 0.08 0.01 -0.04 1.64 1.98 3h5qA1 LEU 394 HB3 0.11 -0.02 -0.01 -0.04 1.64 1.68 3h5qA1 LEU 394 HG 0.06 -0.02 -0.06 -0.04 1.64 1.59 3h5qA1 LEU 394 HD13 0.17 -0.00 -0.18 -0.04 0.93 0.88 3h5qA1 LEU 394 HD23 0.04 0.00 -0.06 -0.04 0.89 0.83 3h5qA1 LEU 395 H 0.12 0.37 0.24 -0.55 8.37 8.56 3h5qA1 LEU 395 HA 0.05 0.16 0.71 -0.75 4.35 4.50 3h5qA1 LEU 395 HB2 0.01 0.06 -0.13 -0.04 1.64 1.54 3h5qA1 LEU 395 HB3 0.01 0.09 -0.21 -0.04 1.64 1.49 3h5qA1 LEU 395 HG 0.07 -0.09 -0.13 -0.04 1.64 1.46 3h5qA1 LEU 395 HD13 -0.08 -0.00 -0.41 -0.04 0.93 0.39 3h5qA1 LEU 395 HD23 -0.23 0.01 -0.17 -0.04 0.89 0.47 3h5qA1 THR 396 H 0.06 0.69 0.28 -0.55 8.28 8.77 3h5qA1 THR 396 HA 0.03 0.20 1.01 -0.75 4.39 4.88 3h5qA1 THR 396 HB 0.11 -0.02 0.07 -0.04 4.32 4.43 3h5qA1 THR 396 HG23 -0.25 0.01 -0.32 -0.04 1.22 0.63 3h5qA1 ILE 397 H 0.00 0.76 0.27 -0.55 8.25 8.74 3h5qA1 ILE 397 HA 0.06 0.16 0.80 -0.75 4.18 4.45 3h5qA1 ILE 397 HB 0.02 -0.02 0.21 -0.04 1.89 2.06 3h5qA1 ILE 397 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.36 3h5qA1 ILE 397 HG13 0.03 -0.02 -0.12 -0.04 1.21 1.06 3h5qA1 ILE 397 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.72 3h5qA1 ILE 397 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 3h5qA1 HIS 398 H 0.20 0.81 0.37 -0.55 8.41 9.25 3h5qA1 HIS 398 HA 0.04 0.26 0.95 -0.75 4.63 5.12 3h5qA1 HIS 398 HB2 0.02 -0.04 0.17 -0.04 3.26 3.37 3h5qA1 HIS 398 HB3 0.02 0.04 0.07 -0.04 3.20 3.28 3h5qA1 HIS 398 HD2 0.01 0.11 -0.23 -0.04 6.97 6.81 3h5qA1 HIS 398 HE1 0.01 0.02 -0.09 -0.04 7.75 7.64 3h5qA1 SER 399 H 0.10 0.84 0.30 -0.55 8.46 9.15 3h5qA1 SER 399 HA 0.09 0.18 1.05 -0.75 4.49 5.06 3h5qA1 SER 399 HB2 0.08 0.01 -0.13 -0.04 3.95 3.86 3h5qA1 SER 399 HB3 0.13 0.06 0.02 -0.04 3.93 4.10 3h5qA1 ASN 400 H 0.08 0.28 0.20 -0.55 8.53 8.54 3h5qA1 ASN 400 HA 0.03 0.09 0.88 -0.75 4.76 5.00 3h5qA1 ASN 400 HB2 0.04 0.08 0.15 -0.04 2.88 3.10 3h5qA1 ASN 400 HB3 0.03 0.03 0.20 -0.04 2.79 3.02 3h5qA1 ASN 400 HD21 0.00 0.04 -0.05 -0.04 7.03 6.99 3h5qA1 ASN 400 HD22 0.02 0.03 0.00 -0.04 7.74 7.75 3h5qA1 ARG 401 H 0.15 0.13 -0.02 -0.55 8.46 8.17 3h5qA1 ARG 401 HA 0.16 0.17 0.79 -0.75 4.34 4.71 3h5qA1 ARG 401 HB2 0.06 0.05 0.05 -0.04 1.90 2.02 3h5qA1 ARG 401 HB3 0.04 -0.09 0.05 -0.04 1.80 1.76 3h5qA1 ARG 401 HG2 0.06 0.07 -0.01 -0.04 1.67 1.75 3h5qA1 ARG 401 HG3 0.06 -0.03 -0.18 -0.04 1.67 1.48 3h5qA1 ARG 401 HD2 0.03 -0.04 0.04 -0.04 3.22 3.20 3h5qA1 ARG 401 HD3 0.03 0.04 0.00 -0.04 3.22 3.25 3h5qA1 GLN 402 H -0.02 0.16 0.09 -0.55 8.47 8.15 3h5qA1 GLN 402 HA -0.49 0.14 0.43 -0.75 4.36 3.68 3h5qA1 GLN 402 HB2 -0.11 -0.03 0.12 -0.04 2.15 2.08 3h5qA1 GLN 402 HB3 -0.21 0.01 0.01 -0.04 2.02 1.79 3h5qA1 GLN 402 HG2 -0.87 0.05 -0.01 -0.04 2.40 1.52 3h5qA1 GLN 402 HG3 -0.20 -0.00 0.02 -0.04 2.39 2.17 3h5qA1 GLN 402 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 3h5qA1 GLN 402 HE22 0.07 0.03 -0.02 -0.04 7.69 7.73 3h5qA1 ASP 403 H -0.03 0.08 -0.12 -0.55 8.40 7.78 3h5qA1 ASP 403 HA -0.04 0.10 0.59 -0.75 4.63 4.53 3h5qA1 ASP 403 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 3h5qA1 ASP 403 HB3 -0.01 0.04 0.17 -0.04 2.70 2.86 3h5qA1 VAL 404 H -0.02 0.28 0.17 -0.55 8.24 8.12 3h5qA1 VAL 404 HA 0.01 0.22 0.84 -0.75 4.13 4.45 3h5qA1 VAL 404 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 3h5qA1 VAL 404 HG13 0.02 0.05 -0.21 -0.04 0.97 0.79 3h5qA1 VAL 404 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 3h5qA1 ASP 405 H 0.00 0.17 -0.10 -0.55 8.40 7.92 3h5qA1 ASP 405 HA 0.02 0.13 0.32 -0.75 4.63 4.34 3h5qA1 ASP 405 HB2 0.00 -0.01 0.09 -0.04 2.71 2.76 3h5qA1 ASP 405 HB3 0.01 0.07 0.00 -0.04 2.70 2.74 3h5qA1 ASP 406 H 0.01 0.11 -0.16 -0.55 8.40 7.82 3h5qA1 ASP 406 HA 0.01 0.10 0.43 -0.75 4.63 4.42 3h5qA1 ASP 406 HB2 0.01 0.00 0.07 -0.04 2.71 2.74 3h5qA1 ASP 406 HB3 0.01 0.08 0.04 -0.04 2.70 2.79 3h5qA1 VAL 407 H 0.01 0.09 -0.26 -0.55 8.24 7.53 3h5qA1 VAL 407 HA -0.01 0.12 0.52 -0.75 4.13 4.00 3h5qA1 VAL 407 HB 0.01 0.02 0.15 -0.04 2.12 2.25 3h5qA1 VAL 407 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 3h5qA1 VAL 407 HG23 0.01 0.03 0.11 -0.04 0.95 1.06 3h5qA1 VAL 408 H 0.03 0.50 -0.16 -0.55 8.24 8.07 3h5qA1 VAL 408 HA 0.05 0.03 0.31 -0.75 4.13 3.77 3h5qA1 VAL 408 HB 0.07 0.06 0.15 -0.04 2.12 2.35 3h5qA1 VAL 408 HG13 0.21 -0.01 -0.08 -0.04 0.97 1.04 3h5qA1 VAL 408 HG23 0.12 0.03 -0.01 -0.04 0.95 1.05 3h5qA1 LYS 409 H 0.03 0.40 -0.14 -0.55 8.42 8.17 3h5qA1 LYS 409 HA 0.05 0.04 0.52 -0.75 4.32 4.18 3h5qA1 LYS 409 HB2 0.02 0.03 0.15 -0.04 1.87 2.02 3h5qA1 LYS 409 HB3 0.02 -0.00 0.02 -0.04 1.79 1.79 3h5qA1 LYS 409 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 3h5qA1 LYS 409 HG3 0.03 -0.00 0.03 -0.04 1.46 1.47 3h5qA1 LYS 409 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.53 3h5qA1 LYS 409 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 3h5qA1 LYS 409 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 3h5qA1 LYS 409 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3h5qA1 LYS 410 H 0.00 0.50 -0.10 -0.55 8.42 8.27 3h5qA1 LYS 410 HA -0.01 0.00 0.48 -0.75 4.32 4.04 3h5qA1 LYS 410 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 3h5qA1 LYS 410 HB3 -0.03 0.11 0.17 -0.04 1.79 1.99 3h5qA1 LYS 410 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.33 3h5qA1 LYS 410 HG3 -0.05 0.08 -0.11 -0.04 1.46 1.34 3h5qA1 LYS 410 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.59 3h5qA1 LYS 410 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 3h5qA1 LYS 410 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3h5qA1 LYS 410 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 3h5qA1 LEU 411 H -0.07 0.57 -0.14 -0.55 8.37 8.19 3h5qA1 LEU 411 HA -0.13 -0.01 0.35 -0.75 4.35 3.81 3h5qA1 LEU 411 HB2 -0.41 0.08 0.09 -0.04 1.64 1.36 3h5qA1 LEU 411 HB3 -0.63 -0.07 -0.04 -0.04 1.64 0.86 3h5qA1 LEU 411 HG -0.16 0.16 0.03 -0.04 1.64 1.63 3h5qA1 LEU 411 HD13 -0.34 -0.03 -0.14 -0.04 0.93 0.38 3h5qA1 LEU 411 HD23 -0.18 -0.01 -0.07 -0.04 0.89 0.59 3h5qA1 ASP 412 H 0.05 0.59 -0.15 -0.55 8.40 8.34 3h5qA1 ASP 412 HA 0.18 -0.03 0.40 -0.75 4.63 4.43 3h5qA1 ASP 412 HB2 0.06 0.16 0.20 -0.04 2.71 3.09 3h5qA1 ASP 412 HB3 0.06 -0.06 0.01 -0.04 2.70 2.67 3h5qA1 SER 413 H 0.02 0.46 -0.22 -0.55 8.46 8.17 3h5qA1 SER 413 HA 0.02 0.03 0.47 -0.75 4.49 4.25 3h5qA1 SER 413 HB2 0.01 -0.08 0.11 -0.04 3.95 3.95 3h5qA1 SER 413 HB3 0.01 -0.00 0.11 -0.04 3.93 4.01 3h5qA1 SER 414 H -0.00 0.47 -0.51 -0.55 8.46 7.87 3h5qA1 SER 414 HA -0.01 0.11 0.61 -0.75 4.49 4.45 3h5qA1 SER 414 HB2 -0.05 0.11 0.03 -0.04 3.95 3.99 3h5qA1 SER 414 HB3 -0.03 -0.16 0.13 -0.04 3.93 3.83 3h5qA1 ILE 415 H 0.03 0.37 -0.11 -0.55 8.25 7.99 3h5qA1 ILE 415 HA 0.02 0.28 0.94 -0.75 4.18 4.66 3h5qA1 ILE 415 HB 0.09 0.03 0.07 -0.04 1.89 2.04 3h5qA1 ILE 415 HG12 0.00 0.01 -0.06 -0.04 1.49 1.40 3h5qA1 ILE 415 HG13 -0.03 -0.05 -0.27 -0.04 1.21 0.83 3h5qA1 ILE 415 HG23 0.07 -0.03 -0.16 -0.04 0.93 0.76 3h5qA1 ILE 415 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.71 3h5qA1 THR 416 H 0.02 0.44 0.33 -0.55 8.28 8.53 3h5qA1 THR 416 HA 0.03 0.22 0.80 -0.75 4.39 4.69 3h5qA1 THR 416 HB 0.02 -0.16 0.05 -0.04 4.32 4.20 3h5qA1 THR 416 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 3h5qA1 ILE 417 H 0.03 0.29 0.11 -0.55 8.25 8.13 3h5qA1 ILE 417 HA 0.05 0.27 0.87 -0.75 4.18 4.62 3h5qA1 ILE 417 HB 0.03 -0.03 0.01 -0.04 1.89 1.86 3h5qA1 ILE 417 HG12 0.03 0.04 -0.22 -0.04 1.49 1.30 3h5qA1 ILE 417 HG13 0.04 -0.06 -0.38 -0.04 1.21 0.77 3h5qA1 ILE 417 HG23 0.02 0.04 -0.46 -0.04 0.93 0.50 3h5qA1 ILE 417 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.73 3h5qA1 ALA 418 H 0.08 0.73 0.23 -0.55 8.40 8.90 3h5qA1 ALA 418 HA 0.05 0.11 0.48 -0.75 4.34 4.24 3h5qA1 ALA 418 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 3h5qA1 ASP 419 H 0.05 0.11 0.12 -0.55 8.40 8.13 3h5qA1 ASP 419 HA 0.18 0.07 0.50 -0.75 4.63 4.62 3h5qA1 ASP 419 HB2 0.05 -0.02 0.11 -0.04 2.71 2.82 3h5qA1 ASP 419 HB3 0.03 0.08 0.05 -0.04 2.70 2.82 3h5qA1 HIS 420 H -0.05 0.05 0.12 -0.55 8.41 7.98 3h5qA1 HIS 420 HA -0.89 0.03 0.20 -0.75 4.63 3.21 3h5qA1 HIS 420 HB2 -1.13 -0.01 0.09 -0.04 3.26 2.18 3h5qA1 HIS 420 HB3 -0.33 -0.05 0.10 -0.04 3.20 2.88 3h5qA1 HIS 420 HD2 -0.48 0.00 -0.00 -0.04 6.97 6.44 3h5qA1 HIS 420 HE1 -0.09 -0.06 -0.23 -0.04 7.75 7.33 3h5qA1 VAL 421 H -0.63 0.21 0.17 -0.55 8.24 7.45 3h5qA1 VAL 421 HA -0.28 0.10 0.59 -0.75 4.13 3.78 3h5qA1 VAL 421 HB -0.12 0.02 0.11 -0.04 2.12 2.09 3h5qA1 VAL 421 HG13 -0.07 0.04 -0.11 -0.04 0.97 0.79 3h5qA1 VAL 421 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.69 3h5qA1 VAL 422 H -0.12 0.09 0.09 -0.55 8.24 7.75 3h5qA1 VAL 422 HA -0.10 0.09 0.69 -0.75 4.13 4.05 3h5qA1 VAL 422 HB -0.00 0.09 0.03 -0.04 2.12 2.19 3h5qA1 VAL 422 HG13 0.06 -0.01 0.00 -0.04 0.97 0.98 3h5qA1 VAL 422 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 3h5qA1 SER 423 H -0.02 0.06 0.11 -0.55 8.46 8.07 3h5qA1 SER 423 HA -0.02 0.18 0.40 -0.75 4.49 4.30 3h5qA1 SER 423 HB2 0.00 0.01 0.12 -0.04 3.95 4.03 3h5qA1 SER 423 HB3 -0.00 -0.09 0.06 -0.04 3.93 3.86 3h5qA1 PRO 424 HA 0.02 0.04 0.56 -0.51 4.44 4.55 3h5qA1 PRO 424 HB2 0.05 0.10 -0.08 -0.04 2.28 2.31 3h5qA1 PRO 424 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 3h5qA1 PRO 424 HG2 0.01 0.01 -0.04 -0.04 2.03 1.97 3h5qA1 PRO 424 HG3 0.01 0.03 -0.00 -0.04 2.03 2.03 3h5qA1 PRO 424 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 3h5qA1 PRO 424 HD3 -0.01 0.17 0.12 -0.04 3.65 3.90 3h5qA1 THR 425 H 0.03 0.09 0.10 -0.55 8.28 7.94 3h5qA1 THR 425 HA -0.06 0.01 0.44 -0.75 4.39 4.03 3h5qA1 THR 425 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 3h5qA1 THR 425 HG23 -0.14 -0.01 -0.28 -0.04 1.22 0.74 3h5qA1 LEU 426 H -0.11 0.08 0.12 -0.55 8.37 7.91 3h5qA1 LEU 426 HA -0.14 0.11 0.44 -0.75 4.35 4.02 3h5qA1 LEU 426 HB2 -0.06 0.05 0.08 -0.04 1.64 1.67 3h5qA1 LEU 426 HB3 -0.08 -0.04 0.14 -0.04 1.64 1.62 3h5qA1 LEU 426 HG -0.07 -0.01 -0.18 -0.04 1.64 1.34 3h5qA1 LEU 426 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 3h5qA1 LEU 426 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.79 3h5qA1 ILE 427 H -0.15 0.08 -0.00 -0.55 8.25 7.63 3h5qA1 ILE 427 HA -0.12 0.21 0.83 -0.75 4.18 4.35 3h5qA1 ILE 427 HB -0.06 -0.02 0.11 -0.04 1.89 1.87 3h5qA1 ILE 427 HG12 -0.07 -0.14 -0.07 -0.04 1.49 1.16 3h5qA1 ILE 427 HG13 -0.04 0.05 -0.07 -0.04 1.21 1.11 3h5qA1 ILE 427 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 3h5qA1 ILE 427 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.63 3h5qA1 HIS 428 H -0.06 0.71 0.32 -0.55 8.41 8.83 3h5qA1 HIS 428 HA -0.00 0.06 0.52 -0.75 4.63 4.45 3h5qA1 HIS 428 HB2 -0.01 0.08 0.02 -0.04 3.26 3.32 3h5qA1 HIS 428 HB3 -0.00 -0.07 -0.01 -0.04 3.20 3.08 3h5qA1 HIS 428 HD2 -0.00 0.01 -0.39 -0.04 6.97 6.54 3h5qA1 HIS 428 HE1 -0.00 -0.09 -0.04 -0.04 7.75 7.57 3h5qA1 LYS 429 H 0.05 0.32 0.14 -0.55 8.42 8.37 3h5qA1 LYS 429 HA 0.03 0.11 0.70 -0.75 4.32 4.41 3h5qA1 LYS 429 HB2 0.05 0.04 -0.39 -0.04 1.87 1.53 3h5qA1 LYS 429 HB3 0.02 -0.06 -0.07 -0.04 1.79 1.64 3h5qA1 LYS 429 HG2 -0.00 0.01 -0.19 -0.04 1.46 1.24 3h5qA1 LYS 429 HG3 0.02 0.05 -0.07 -0.04 1.46 1.41 3h5qA1 LYS 429 HD2 0.04 0.03 0.04 -0.04 1.69 1.76 3h5qA1 LYS 429 HD3 0.05 -0.05 -0.05 -0.04 1.68 1.59 3h5qA1 LYS 429 HE2 0.09 0.06 -0.02 -0.04 2.99 3.08 3h5qA1 LYS 429 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.99 3h5qA1 ILE 430 H 0.01 0.24 0.14 -0.55 8.25 8.08 3h5qA1 ILE 430 HA -0.01 0.26 0.99 -0.75 4.18 4.66 3h5qA1 ILE 430 HB 0.00 -0.07 0.13 -0.04 1.89 1.91 3h5qA1 ILE 430 HG12 -0.01 0.09 -0.09 -0.04 1.49 1.44 3h5qA1 ILE 430 HG13 -0.01 -0.10 -0.24 -0.04 1.21 0.82 3h5qA1 ILE 430 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.81 3h5qA1 ILE 430 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 3h5qA1 ILE 431 H -0.03 1.14 0.36 -0.55 8.25 9.16 3h5qA1 ILE 431 HA -0.01 -0.01 0.98 -0.75 4.18 4.40 3h5qA1 ILE 431 HB -0.12 0.18 0.08 -0.04 1.89 1.98 3h5qA1 ILE 431 HG12 -0.19 -0.03 -0.11 -0.04 1.49 1.11 3h5qA1 ILE 431 HG13 -0.10 -0.16 -0.45 -0.04 1.21 0.45 3h5qA1 ILE 431 HG23 -0.16 -0.01 -0.10 -0.04 0.93 0.62 3h5qA1 ILE 431 HD13 -0.47 0.00 -0.17 -0.04 0.88 0.20 3h5qA1 THR 432 H 0.03 0.04 0.17 -0.55 8.28 7.97 3h5qA1 THR 432 HA 0.01 0.33 0.67 -0.75 4.39 4.65 3h5qA1 THR 432 HB 0.01 0.02 0.17 -0.04 4.32 4.49 3h5qA1 THR 432 HG23 0.00 0.00 -0.20 -0.04 1.22 0.99 3h5qA1 GLU 433 H 0.07 0.12 -0.02 -0.55 8.60 8.23 3h5qA1 GLU 433 HA 0.05 0.25 0.44 -0.75 4.29 4.27 3h5qA1 GLU 433 HB2 0.07 -0.06 0.01 -0.04 2.09 2.07 3h5qA1 GLU 433 HB3 0.04 0.02 0.05 -0.04 1.99 2.05 3h5qA1 GLU 433 HG2 0.03 0.18 -0.05 -0.04 2.34 2.46 3h5qA1 GLU 433 HG3 0.04 -0.15 -0.57 -0.04 2.34 1.61