============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 11 0.840 -6.391 -12.634 -23.859 -99.200 -91.000 PHE 15 1.000 -8.330 -7.566 -18.429 -99.200 -91.000 PHE 19 1.000 -2.623 -15.501 -9.735 -99.200 -91.000 HIS 21 0.900 -10.736 -23.746 -12.233 -99.200 -91.000 PHE 25 1.000 -11.496 -6.682 -14.360 -99.200 -91.000 PHE 29 1.000 -16.717 -6.273 -9.803 -99.200 -91.000 HIS 47 0.900 -6.984 -4.480 -23.002 -99.200 -91.000 TYR 48 0.840 -17.508 -2.743 -22.169 -99.200 -91.000 PHE 49 1.000 -17.684 -5.307 -26.087 -99.200 -91.000 PHE 66 1.000 -16.554 -2.078 -17.647 -99.200 -91.000 HIS 99 0.900 -2.285 -3.977 -5.973 -99.200 -91.000 TYR 107 0.840 -8.647 -4.942 0.524 -99.200 -91.000 PHE 122 1.000 -5.817 13.699 7.895 -99.200 -91.000 PHE 126 1.000 -5.138 1.422 2.124 -99.200 -91.000 PHE 137 1.000 6.515 -2.316 -5.674 -99.200 -91.000 TYR 139 0.840 11.585 2.379 -1.343 -99.200 -91.000 PHE 151 1.000 4.439 8.222 -2.285 -99.200 -91.000 PHE 163 1.000 15.666 6.825 2.010 -99.200 -91.000 PHE 169 1.000 12.188 5.493 4.341 -99.200 -91.000 TYR 170 0.840 5.346 0.957 7.055 -99.200 -91.000 PHE 171 1.000 8.860 -2.319 -1.357 -99.200 -91.000 PHE 176 1.000 -2.694 6.298 -4.036 -99.200 -91.000 PHE 178 1.000 -7.837 9.637 -3.454 -99.200 -91.000 PHE 183 1.000 -7.473 12.992 -6.937 -99.200 -91.000 HIS 190 0.900 0.182 20.506 -3.147 -99.200 -91.000 PHE 202 1.000 -16.578 15.059 -16.575 -99.200 -91.000 TYR 209 0.840 -26.681 5.946 -21.249 -99.200 -91.000 PHE 210 1.000 -23.620 1.779 -28.303 -99.200 -91.000 PHE 211 1.000 -20.880 -1.635 -26.922 -99.200 -91.000 HIS 240 0.900 2.415 20.685 2.762 -99.200 -91.000 TRP 251 1.040 -0.123 -5.191 -2.250 -99.200 -91.000 TRP6 251 1.020 2.027 -4.607 -3.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qh5A1 LEU 1 HA 0.01 -0.15 0.21 -0.75 4.35 3.67 2qh5A1 LEU 1 HB2 0.01 0.05 -0.07 -0.04 1.64 1.59 2qh5A1 LEU 1 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 2qh5A1 LEU 1 HG 0.01 0.02 0.00 -0.04 1.64 1.63 2qh5A1 LEU 1 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 2qh5A1 LEU 1 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2qh5A1 LYS 2 H 0.02 0.01 0.10 -0.55 8.42 7.99 2qh5A1 LYS 2 HA 0.01 0.12 0.61 -0.75 4.32 4.31 2qh5A1 LYS 2 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 2qh5A1 LYS 2 HB3 0.02 -0.09 0.10 -0.04 1.79 1.78 2qh5A1 LYS 2 HG2 0.02 -0.01 -0.19 -0.04 1.46 1.23 2qh5A1 LYS 2 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2qh5A1 LYS 2 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.58 2qh5A1 LYS 2 HD3 0.02 0.03 -0.07 -0.04 1.68 1.63 2qh5A1 LYS 2 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 2qh5A1 LYS 2 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 2qh5A1 ILE 3 H 0.00 0.16 0.24 -0.55 8.25 8.11 2qh5A1 ILE 3 HA 0.01 0.26 1.09 -0.75 4.18 4.79 2qh5A1 ILE 3 HB -0.01 -0.07 0.21 -0.04 1.89 1.99 2qh5A1 ILE 3 HG12 0.00 0.01 -0.15 -0.04 1.49 1.31 2qh5A1 ILE 3 HG13 0.00 0.06 -0.24 -0.04 1.21 1.00 2qh5A1 ILE 3 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 2qh5A1 ILE 3 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 2qh5A1 LYS 4 H 0.00 0.86 0.36 -0.55 8.42 9.10 2qh5A1 LYS 4 HA -0.00 0.25 1.00 -0.75 4.32 4.82 2qh5A1 LYS 4 HB2 0.01 0.05 0.02 -0.04 1.87 1.91 2qh5A1 LYS 4 HB3 0.01 -0.03 -0.23 -0.04 1.79 1.50 2qh5A1 LYS 4 HG2 0.01 0.06 -0.12 -0.04 1.46 1.37 2qh5A1 LYS 4 HG3 0.02 -0.08 -0.19 -0.04 1.46 1.17 2qh5A1 LYS 4 HD2 0.02 -0.02 -0.17 -0.04 1.69 1.49 2qh5A1 LYS 4 HD3 0.02 -0.01 -0.22 -0.04 1.68 1.43 2qh5A1 LYS 4 HE2 0.03 0.01 -0.15 -0.04 2.99 2.83 2qh5A1 LYS 4 HE3 0.03 -0.07 -0.09 -0.04 2.99 2.82 2qh5A1 ASN 5 H -0.02 0.66 0.40 -0.55 8.53 9.02 2qh5A1 ASN 5 HA -0.03 0.27 0.99 -0.75 4.76 5.23 2qh5A1 ASN 5 HB2 -0.07 0.08 0.00 -0.04 2.88 2.85 2qh5A1 ASN 5 HB3 -0.07 -0.07 0.18 -0.04 2.79 2.79 2qh5A1 ASN 5 HD21 -0.04 -0.07 -0.16 -0.04 7.03 6.72 2qh5A1 ASN 5 HD22 -0.04 0.37 0.16 -0.04 7.74 8.19 2qh5A1 ILE 6 H -0.02 0.73 0.20 -0.55 8.25 8.62 2qh5A1 ILE 6 HA -0.00 0.27 0.97 -0.75 4.18 4.67 2qh5A1 ILE 6 HB 0.01 -0.11 0.11 -0.04 1.89 1.85 2qh5A1 ILE 6 HG12 -0.00 0.03 -0.26 -0.04 1.49 1.22 2qh5A1 ILE 6 HG13 0.01 -0.02 -0.18 -0.04 1.21 0.97 2qh5A1 ILE 6 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 2qh5A1 ILE 6 HD13 0.01 0.03 -0.26 -0.04 0.88 0.63 2qh5A1 LEU 7 H -0.00 0.67 0.15 -0.55 8.37 8.63 2qh5A1 LEU 7 HA -0.01 0.31 0.58 -0.75 4.35 4.48 2qh5A1 LEU 7 HB2 -0.00 0.06 -0.04 -0.04 1.64 1.62 2qh5A1 LEU 7 HB3 0.02 -0.16 0.14 -0.04 1.64 1.60 2qh5A1 LEU 7 HG -0.06 0.10 -0.16 -0.04 1.64 1.47 2qh5A1 LEU 7 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2qh5A1 LEU 7 HD23 -0.07 0.03 -0.21 -0.04 0.89 0.61 2qh5A1 LEU 8 H 0.02 0.47 0.14 -0.55 8.37 8.45 2qh5A1 LEU 8 HA 0.06 0.07 0.65 -0.75 4.35 4.37 2qh5A1 LEU 8 HB2 0.03 -0.02 0.11 -0.04 1.64 1.72 2qh5A1 LEU 8 HB3 0.05 -0.10 -0.04 -0.04 1.64 1.51 2qh5A1 LEU 8 HG 0.05 0.17 -0.15 -0.04 1.64 1.67 2qh5A1 LEU 8 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 2qh5A1 LEU 8 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.72 2qh5A1 SER 9 H 0.10 0.70 0.45 -0.55 8.46 9.16 2qh5A1 SER 9 HA 0.04 0.00 0.96 -0.75 4.49 4.74 2qh5A1 SER 9 HB2 0.18 0.00 0.03 -0.04 3.95 4.12 2qh5A1 SER 9 HB3 0.04 0.00 0.04 -0.04 3.93 3.97 2qh5A1 GLY 10 H 0.10 0.43 0.18 -0.55 8.43 8.60 2qh5A1 GLY 10 HA2 0.14 -0.02 0.24 -0.51 4.01 3.87 2qh5A1 GLY 10 HA3 0.10 0.08 0.07 -0.51 4.01 3.74 2qh5A1 TYR 24 HA -0.05 -0.05 0.20 -0.75 4.56 3.90 2qh5A1 TYR 24 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 2qh5A1 TYR 24 HB3 0.00 -0.02 0.14 -0.04 2.98 3.06 2qh5A1 TYR 24 HD2 0.00 0.01 -0.07 -0.04 7.15 7.04 2qh5A1 TYR 24 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 2qh5A1 PRO 25 HA 0.05 0.11 0.31 -0.51 4.44 4.40 2qh5A1 PRO 25 HB2 0.04 -0.10 -0.29 -0.04 2.28 1.89 2qh5A1 PRO 25 HB3 -0.01 0.04 -0.22 -0.04 2.02 1.79 2qh5A1 PRO 25 HG2 -0.63 -0.02 -0.11 -0.04 2.03 1.22 2qh5A1 PRO 25 HG3 -0.12 0.09 8.32 -0.04 2.03 10.28 2qh5A1 PRO 25 HD2 -0.41 0.02 0.08 -0.04 3.68 3.33 2qh5A1 PRO 25 HD3 -0.30 0.25 0.33 -0.04 3.65 3.89 2qh5A1 LYS 26 H 0.02 0.15 0.15 -0.55 8.42 8.19 2qh5A1 LYS 26 HA 0.06 0.15 0.21 -0.75 4.32 3.99 2qh5A1 LYS 26 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 2qh5A1 LYS 26 HB3 0.02 0.04 0.08 -0.04 1.79 1.90 2qh5A1 LYS 26 HG2 0.03 0.07 0.07 -0.04 1.46 1.59 2qh5A1 LYS 26 HG3 0.02 -0.03 0.13 -0.04 1.46 1.55 2qh5A1 LYS 26 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 2qh5A1 LYS 26 HD3 0.01 0.01 0.05 -0.04 1.68 1.70 2qh5A1 LYS 26 HE2 0.02 -0.02 0.04 -0.04 2.99 2.98 2qh5A1 LYS 26 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 2qh5A1 GLN 27 H -0.10 0.11 -0.13 -0.55 8.47 7.80 2qh5A1 GLN 27 HA -0.04 0.12 0.39 -0.75 4.36 4.07 2qh5A1 GLN 27 HB2 -0.16 0.02 -0.01 -0.04 2.15 1.95 2qh5A1 GLN 27 HB3 -0.14 0.02 0.04 -0.04 2.02 1.90 2qh5A1 GLN 27 HG2 -1.06 0.06 -0.28 -0.04 2.40 1.08 2qh5A1 GLN 27 HG3 -0.54 -0.02 -0.11 -0.04 2.39 1.68 2qh5A1 GLN 27 HE21 -0.07 0.15 0.10 -0.04 6.97 7.12 2qh5A1 GLN 27 HE22 -0.12 -0.12 0.04 -0.04 7.69 7.46 2qh5A1 PHE 28 H 0.06 0.38 -0.52 -0.55 8.34 7.71 2qh5A1 PHE 28 HA 0.01 0.09 0.83 -0.75 4.62 4.79 2qh5A1 PHE 28 HB2 -0.15 0.20 -0.06 -0.04 3.15 3.11 2qh5A1 PHE 28 HB3 -0.14 0.02 0.01 -0.04 3.06 2.91 2qh5A1 PHE 28 HD2 -0.32 0.08 -0.12 -0.04 7.28 6.88 2qh5A1 PHE 28 HE2 -0.82 0.00 -0.07 -0.04 7.38 6.45 2qh5A1 PHE 28 HZ -0.33 -0.05 -0.09 -0.04 7.32 6.81 2qh5A1 LEU 29 H 0.13 0.31 -0.06 -0.55 8.37 8.20 2qh5A1 LEU 29 HA 0.16 0.09 0.43 -0.75 4.35 4.27 2qh5A1 LEU 29 HB2 0.05 0.08 0.19 -0.04 1.64 1.92 2qh5A1 LEU 29 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 2qh5A1 LEU 29 HG 0.18 0.02 -0.03 -0.04 1.64 1.77 2qh5A1 LEU 29 HD13 0.04 0.02 0.03 -0.04 0.93 0.97 2qh5A1 LEU 29 HD23 0.05 0.01 -0.04 -0.04 0.89 0.88 2qh5A1 LYS 30 H 0.08 0.20 0.06 -0.55 8.42 8.20 2qh5A1 LYS 30 HA 0.10 -0.01 -0.33 -0.75 4.32 3.32 2qh5A1 LYS 30 HB2 0.07 -0.02 0.03 -0.04 1.87 1.91 2qh5A1 LYS 30 HB3 0.10 0.30 -0.21 -0.04 1.79 1.93 2qh5A1 LYS 30 HG2 0.13 0.01 -0.04 -0.04 1.46 1.51 2qh5A1 LYS 30 HG3 0.11 -0.03 0.08 -0.04 1.46 1.57 2qh5A1 LYS 30 HD2 0.09 -0.01 0.03 -0.04 1.69 1.76 2qh5A1 LYS 30 HD3 0.08 -0.00 0.04 -0.04 1.68 1.76 2qh5A1 LYS 30 HE2 0.10 0.37 0.15 -0.04 2.99 3.57 2qh5A1 LYS 30 HE3 0.11 -0.15 0.07 -0.04 2.99 2.98 2qh5A1 LEU 31 H -0.05 0.42 -0.39 -0.55 8.37 7.80 2qh5A1 LEU 31 HA -0.14 0.08 0.25 -0.75 4.35 3.79 2qh5A1 LEU 31 HB2 -0.36 0.04 0.02 -0.04 1.64 1.31 2qh5A1 LEU 31 HB3 -0.52 0.01 -0.07 -0.04 1.64 1.02 2qh5A1 LEU 31 HG -0.16 0.02 -0.02 -0.04 1.64 1.44 2qh5A1 LEU 31 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.63 2qh5A1 LEU 31 HD23 -0.17 0.01 -0.02 -0.04 0.89 0.66 2qh5A1 PHE 32 H 0.01 0.29 -0.02 -0.55 8.34 8.07 2qh5A1 PHE 32 HA -0.04 0.04 0.45 -0.75 4.62 4.31 2qh5A1 PHE 32 HB2 -0.02 0.09 0.06 -0.04 3.15 3.23 2qh5A1 PHE 32 HB3 -0.03 0.02 0.02 -0.04 3.06 3.03 2qh5A1 PHE 32 HD2 -0.03 0.01 -0.00 -0.04 7.28 7.21 2qh5A1 PHE 32 HE2 -0.04 -0.01 -0.02 -0.04 7.38 7.27 2qh5A1 PHE 32 HZ -0.05 0.01 -0.04 -0.04 7.32 7.20 2qh5A1 ASP 33 H -0.06 0.33 0.29 -0.55 8.40 8.41 2qh5A1 ASP 33 HA -0.23 0.02 0.37 -0.75 4.63 4.04 2qh5A1 ASP 33 HB2 0.00 -0.04 0.00 -0.04 2.71 2.64 2qh5A1 ASP 33 HB3 0.04 0.11 0.20 -0.04 2.70 3.00 2qh5A1 HIS 34 H -0.25 0.17 -0.09 -0.55 8.41 7.69 2qh5A1 HIS 34 HA 0.02 0.07 0.30 -0.75 4.63 4.26 2qh5A1 HIS 34 HB2 0.03 0.17 0.02 -0.04 3.26 3.45 2qh5A1 HIS 34 HB3 0.03 -0.04 0.13 -0.04 3.20 3.27 2qh5A1 HIS 34 HD2 0.02 0.07 -0.17 -0.04 6.97 6.83 2qh5A1 HIS 34 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 2qh5A1 LYS 35 H 0.10 0.25 -1.28 -0.55 8.42 6.93 2qh5A1 LYS 35 HA 0.12 0.15 0.85 -0.75 4.32 4.68 2qh5A1 LYS 35 HB2 0.10 0.21 -0.01 -0.04 1.87 2.12 2qh5A1 LYS 35 HB3 0.09 -0.09 -0.01 -0.04 1.79 1.74 2qh5A1 LYS 35 HG2 0.10 0.01 -0.18 -0.04 1.46 1.35 2qh5A1 LYS 35 HG3 0.10 0.21 -0.06 -0.04 1.46 1.67 2qh5A1 LYS 35 HD2 0.05 0.01 -0.02 -0.04 1.69 1.68 2qh5A1 LYS 35 HD3 0.06 -0.06 -0.06 -0.04 1.68 1.58 2qh5A1 LYS 35 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2qh5A1 LYS 35 HE3 0.06 0.01 -0.02 -0.04 2.99 3.00 2qh5A1 SER 36 H 0.13 0.13 0.10 -0.55 8.46 8.27 2qh5A1 SER 36 HA 0.20 0.00 0.74 -0.75 4.49 4.68 2qh5A1 SER 36 HB2 0.14 0.00 -0.23 -0.04 3.95 3.81 2qh5A1 SER 36 HB3 0.16 0.00 -0.45 -0.04 3.93 3.60 2qh5A1 LEU 37 H 0.15 0.25 0.12 -0.55 8.37 8.35 2qh5A1 LEU 37 HA -0.08 0.11 0.47 -0.75 4.35 4.10 2qh5A1 LEU 37 HB2 0.00 -0.08 0.21 -0.04 1.64 1.74 2qh5A1 LEU 37 HB3 -0.07 0.23 0.13 -0.04 1.64 1.89 2qh5A1 LEU 37 HG 0.15 -0.04 0.04 -0.04 1.64 1.74 2qh5A1 LEU 37 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.80 2qh5A1 LEU 37 HD23 -0.36 0.01 -0.26 -0.04 0.89 0.24 2qh5A1 PHE 38 H 0.07 0.45 0.03 -0.55 8.34 8.34 2qh5A1 PHE 38 HA -0.12 0.07 0.46 -0.75 4.62 4.27 2qh5A1 PHE 38 HB2 -0.49 -0.01 0.02 -0.04 3.15 2.64 2qh5A1 PHE 38 HB3 -0.14 -0.01 0.10 -0.04 3.06 2.96 2qh5A1 PHE 38 HD2 -0.06 -0.03 -0.12 -0.04 7.28 7.02 2qh5A1 PHE 38 HE2 -0.00 0.07 -0.11 -0.04 7.38 7.29 2qh5A1 PHE 38 HZ -0.02 0.03 -0.14 -0.04 7.32 7.15 2qh5A1 GLU 39 H 0.16 0.06 -0.19 -0.55 8.60 8.08 2qh5A1 GLU 39 HA -0.12 0.08 0.49 -0.75 4.29 3.98 2qh5A1 GLU 39 HB2 0.08 0.07 0.12 -0.04 2.09 2.31 2qh5A1 GLU 39 HB3 0.16 0.03 0.06 -0.04 1.99 2.21 2qh5A1 GLU 39 HG2 0.12 -0.23 0.16 -0.04 2.34 2.35 2qh5A1 GLU 39 HG3 0.07 0.12 -0.10 -0.04 2.34 2.39 2qh5A1 LEU 40 H -0.01 0.47 -0.19 -0.55 8.37 8.10 2qh5A1 LEU 40 HA -0.04 0.04 0.59 -0.75 4.35 4.19 2qh5A1 LEU 40 HB2 -0.06 0.11 0.23 -0.04 1.64 1.88 2qh5A1 LEU 40 HB3 -0.12 0.04 0.03 -0.04 1.64 1.54 2qh5A1 LEU 40 HG -0.10 -0.02 0.01 -0.04 1.64 1.50 2qh5A1 LEU 40 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2qh5A1 LEU 40 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.63 2qh5A1 SER 41 H -0.11 0.79 0.08 -0.55 8.46 8.67 2qh5A1 SER 41 HA -0.16 0.00 0.43 -0.75 4.49 4.01 2qh5A1 SER 41 HB2 -0.16 0.03 0.20 -0.04 3.95 3.98 2qh5A1 SER 41 HB3 -0.12 -0.04 -0.02 -0.04 3.93 3.71 2qh5A1 PHE 42 H -0.14 0.45 -0.22 -0.55 8.34 7.87 2qh5A1 PHE 42 HA -0.24 0.01 0.42 -0.75 4.62 4.06 2qh5A1 PHE 42 HB2 -0.61 -0.00 0.05 -0.04 3.15 2.54 2qh5A1 PHE 42 HB3 -0.29 0.05 0.15 -0.04 3.06 2.94 2qh5A1 PHE 42 HD2 -0.16 -0.00 -0.09 -0.04 7.28 6.98 2qh5A1 PHE 42 HE2 -0.06 0.00 -0.15 -0.04 7.38 7.13 2qh5A1 PHE 42 HZ -0.02 0.01 -0.14 -0.04 7.32 7.12 2qh5A1 LYS 43 H -0.01 0.56 -0.12 -0.55 8.42 8.29 2qh5A1 LYS 43 HA -0.17 0.01 0.31 -0.75 4.32 3.72 2qh5A1 LYS 43 HB2 0.05 0.06 0.18 -0.04 1.87 2.12 2qh5A1 LYS 43 HB3 -0.05 0.07 0.19 -0.04 1.79 1.96 2qh5A1 LYS 43 HG2 -0.05 -0.02 -0.13 -0.04 1.46 1.23 2qh5A1 LYS 43 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 2qh5A1 LYS 43 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2qh5A1 LYS 43 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 2qh5A1 LYS 43 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2qh5A1 LYS 43 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2qh5A1 ARG 44 H -0.16 0.53 -0.19 -0.55 8.46 8.10 2qh5A1 ARG 44 HA -0.13 0.01 0.37 -0.75 4.34 3.84 2qh5A1 ARG 44 HB2 -0.25 -0.06 0.07 -0.04 1.90 1.62 2qh5A1 ARG 44 HB3 -0.23 0.27 0.14 -0.04 1.80 1.95 2qh5A1 ARG 44 HG2 -0.34 0.06 -0.18 -0.04 1.67 1.17 2qh5A1 ARG 44 HG3 -0.55 -0.06 -0.23 -0.04 1.67 0.79 2qh5A1 ARG 44 HD2 -1.04 -0.05 -0.12 -0.04 3.22 1.97 2qh5A1 ARG 44 HD3 -0.99 -0.07 -0.10 -0.04 3.22 2.02 2qh5A1 ASN 45 H -0.20 0.38 -0.30 -0.55 8.53 7.86 2qh5A1 ASN 45 HA -0.01 0.12 0.70 -0.75 4.76 4.81 2qh5A1 ASN 45 HB2 -0.16 0.13 0.03 -0.04 2.88 2.83 2qh5A1 ASN 45 HB3 -0.07 -0.06 -0.02 -0.04 2.79 2.60 2qh5A1 ASN 45 HD21 -0.04 -0.10 -0.08 -0.04 7.03 6.77 2qh5A1 ASN 45 HD22 -0.12 0.57 0.08 -0.04 7.74 8.23 2qh5A1 ALA 46 H -0.35 0.43 -0.13 -0.55 8.40 7.81 2qh5A1 ALA 46 HA -0.28 -0.00 0.26 -0.75 4.34 3.56 2qh5A1 ALA 46 HB3 -0.62 0.02 0.03 -0.04 1.41 0.80 2qh5A1 SER 47 H -0.13 0.22 -0.35 -0.55 8.46 7.66 2qh5A1 SER 47 HA -0.06 0.09 0.40 -0.75 4.49 4.18 2qh5A1 SER 47 HB2 -0.03 0.00 -0.09 -0.04 3.95 3.79 2qh5A1 SER 47 HB3 -0.04 -0.04 0.07 -0.04 3.93 3.88 2qh5A1 LEU 48 H -0.06 0.27 -0.42 -0.55 8.37 7.62 2qh5A1 LEU 48 HA -0.02 0.10 0.52 -0.75 4.35 4.19 2qh5A1 LEU 48 HB2 -0.02 0.05 -0.01 -0.04 1.64 1.62 2qh5A1 LEU 48 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.61 2qh5A1 LEU 48 HG 0.01 0.07 0.07 -0.04 1.64 1.74 2qh5A1 LEU 48 HD13 0.12 -0.03 -0.03 -0.04 0.93 0.95 2qh5A1 LEU 48 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2qh5A1 VAL 49 H -0.05 0.36 -0.45 -0.55 8.24 7.55 2qh5A1 VAL 49 HA -0.03 0.11 0.76 -0.75 4.13 4.21 2qh5A1 VAL 49 HB -0.07 0.21 -0.14 -0.04 2.12 2.08 2qh5A1 VAL 49 HG13 -0.07 -0.03 -0.24 -0.04 0.97 0.58 2qh5A1 VAL 49 HG23 -0.03 0.03 -0.38 -0.04 0.95 0.53 2qh5A1 ASP 50 H -0.01 0.58 0.39 -0.55 8.40 8.81 2qh5A1 ASP 50 HA -0.00 0.18 0.86 -0.75 4.63 4.91 2qh5A1 ASP 50 HB2 0.00 -0.05 0.24 -0.04 2.71 2.87 2qh5A1 ASP 50 HB3 0.01 -0.02 0.10 -0.04 2.70 2.75 2qh5A1 GLU 51 H -0.00 0.34 0.32 -0.55 8.60 8.71 2qh5A1 GLU 51 HA 0.02 0.25 0.84 -0.75 4.29 4.64 2qh5A1 GLU 51 HB2 0.02 -0.12 0.01 -0.04 2.09 1.96 2qh5A1 GLU 51 HB3 0.03 0.11 0.02 -0.04 1.99 2.10 2qh5A1 GLU 51 HG2 0.03 0.11 0.07 -0.04 2.34 2.51 2qh5A1 GLU 51 HG3 0.02 -0.10 -0.30 -0.04 2.34 1.92 2qh5A1 THR 52 H 0.04 0.38 0.23 -0.55 8.28 8.38 2qh5A1 THR 52 HA -0.01 0.20 1.09 -0.75 4.39 4.91 2qh5A1 THR 52 HB 0.17 -0.06 0.07 -0.04 4.32 4.46 2qh5A1 THR 52 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.11 2qh5A1 LEU 53 H -0.01 0.86 0.31 -0.55 8.37 8.99 2qh5A1 LEU 53 HA -0.03 0.20 0.66 -0.75 4.35 4.43 2qh5A1 LEU 53 HB2 0.02 0.07 -0.07 -0.04 1.64 1.61 2qh5A1 LEU 53 HB3 0.01 -0.04 0.10 -0.04 1.64 1.66 2qh5A1 LEU 53 HG 0.01 -0.11 -0.39 -0.04 1.64 1.11 2qh5A1 LEU 53 HD13 0.02 0.03 -0.37 -0.04 0.93 0.57 2qh5A1 LEU 53 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 2qh5A1 ILE 54 H -0.25 0.78 0.23 -0.55 8.25 8.46 2qh5A1 ILE 54 HA -0.06 0.14 0.84 -0.75 4.18 4.36 2qh5A1 ILE 54 HB -1.20 -0.03 0.14 -0.04 1.89 0.76 2qh5A1 ILE 54 HG12 -0.14 -0.06 -0.16 -0.04 1.49 1.08 2qh5A1 ILE 54 HG13 -0.62 0.17 -0.01 -0.04 1.21 0.71 2qh5A1 ILE 54 HG23 0.10 -0.03 -0.14 -0.04 0.93 0.82 2qh5A1 ILE 54 HD13 -0.18 -0.00 -0.10 -0.04 0.88 0.56 2qh5A1 VAL 55 H 0.04 0.58 0.25 -0.55 8.24 8.56 2qh5A1 VAL 55 HA 0.09 0.41 1.14 -0.75 4.13 5.01 2qh5A1 VAL 55 HB 0.06 0.11 0.05 -0.04 2.12 2.30 2qh5A1 VAL 55 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 2qh5A1 VAL 55 HG23 0.07 -0.06 -0.09 -0.04 0.95 0.83 2qh5A1 CYS 56 H 0.17 0.62 0.23 -0.55 8.50 8.97 2qh5A1 CYS 56 HA 0.16 -0.09 0.70 -0.75 4.58 4.60 2qh5A1 CYS 56 HB2 0.25 -0.02 0.01 -0.04 2.97 3.17 2qh5A1 CYS 56 HB3 0.23 0.01 -0.18 -0.04 2.97 2.99 2qh5A1 ASN 57 H 0.21 0.15 0.09 -0.55 8.53 8.44 2qh5A1 ASN 57 HA 0.03 0.21 0.74 -0.75 4.76 4.99 2qh5A1 ASN 57 HB2 0.13 0.05 0.15 -0.04 2.88 3.17 2qh5A1 ASN 57 HB3 -0.20 -0.08 0.11 -0.04 2.79 2.57 2qh5A1 ASN 57 HD21 -0.01 0.17 0.03 -0.04 7.03 7.18 2qh5A1 ASN 57 HD22 0.05 -0.08 -0.02 -0.04 7.74 7.64 2qh5A1 GLU 58 H -0.04 0.79 0.32 -0.55 8.60 9.12 2qh5A1 GLU 58 HA -0.05 0.06 0.39 -0.75 4.29 3.93 2qh5A1 GLU 58 HB2 -0.05 0.04 0.03 -0.04 2.09 2.06 2qh5A1 GLU 58 HB3 -0.04 -0.02 -0.07 -0.04 1.99 1.82 2qh5A1 GLU 58 HG2 -0.05 0.13 0.19 -0.04 2.34 2.57 2qh5A1 GLU 58 HG3 -0.05 0.02 -0.13 -0.04 2.34 2.14 2qh5A1 LYS 59 H -0.22 0.11 -0.18 -0.55 8.42 7.57 2qh5A1 LYS 59 HA -0.12 0.12 0.47 -0.75 4.32 4.03 2qh5A1 LYS 59 HB2 -0.83 -0.05 0.02 -0.04 1.87 0.97 2qh5A1 LYS 59 HB3 -0.30 0.07 0.00 -0.04 1.79 1.52 2qh5A1 LYS 59 HG2 -0.11 0.04 0.05 -0.04 1.46 1.41 2qh5A1 LYS 59 HG3 -0.15 -0.04 0.08 -0.04 1.46 1.30 2qh5A1 LYS 59 HD2 -0.18 -0.02 -0.00 -0.04 1.69 1.45 2qh5A1 LYS 59 HD3 -0.06 0.05 0.01 -0.04 1.68 1.63 2qh5A1 LYS 59 HE2 -0.05 0.00 0.05 -0.04 2.99 2.94 2qh5A1 LYS 59 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2qh5A1 HIS 60 H -0.35 0.31 -0.37 -0.55 8.41 7.45 2qh5A1 HIS 60 HA -0.28 0.20 0.65 -0.75 4.63 4.44 2qh5A1 HIS 60 HB2 -0.22 0.01 0.01 -0.04 3.26 3.03 2qh5A1 HIS 60 HB3 -0.81 -0.01 0.11 -0.04 3.20 2.45 2qh5A1 HIS 60 HD2 -0.25 0.10 -0.11 -0.04 6.97 6.66 2qh5A1 HIS 60 HE1 0.03 0.03 -0.00 -0.04 7.75 7.76 2qh5A1 TYR 61 H -0.04 0.33 -0.37 -0.55 8.29 7.67 2qh5A1 TYR 61 HA -0.27 0.02 0.25 -0.75 4.56 3.81 2qh5A1 TYR 61 HB2 -0.36 -0.01 0.06 -0.04 3.06 2.71 2qh5A1 TYR 61 HB3 -0.54 0.07 0.10 -0.04 2.98 2.58 2qh5A1 TYR 61 HD2 -1.97 -0.04 -0.08 -0.04 7.15 5.02 2qh5A1 TYR 61 HE2 -1.59 0.03 -0.07 -0.04 6.85 5.18 2qh5A1 PHE 62 H -0.04 0.20 -0.16 -0.55 8.34 7.78 2qh5A1 PHE 62 HA -0.58 0.09 0.29 -0.75 4.62 3.67 2qh5A1 PHE 62 HB2 -0.19 0.03 0.03 -0.04 3.15 2.98 2qh5A1 PHE 62 HB3 -0.20 0.05 0.02 -0.04 3.06 2.89 2qh5A1 PHE 62 HD2 -0.16 0.03 0.01 -0.04 7.28 7.12 2qh5A1 PHE 62 HE2 -0.28 0.02 -0.00 -0.04 7.38 7.08 2qh5A1 PHE 62 HZ -1.87 0.01 -0.02 -0.04 7.32 5.39 2qh5A1 LEU 63 H -0.20 0.09 -0.32 -0.55 8.37 7.39 2qh5A1 LEU 63 HA -0.20 0.09 0.58 -0.75 4.35 4.07 2qh5A1 LEU 63 HB2 -0.37 0.01 0.10 -0.04 1.64 1.33 2qh5A1 LEU 63 HB3 -0.65 0.09 0.14 -0.04 1.64 1.19 2qh5A1 LEU 63 HG -0.91 -0.02 -0.15 -0.04 1.64 0.51 2qh5A1 LEU 63 HD13 -0.20 0.01 0.03 -0.04 0.93 0.73 2qh5A1 LEU 63 HD23 -1.00 -0.00 -0.02 -0.04 0.89 -0.17 2qh5A1 ALA 64 H -0.40 0.68 -0.04 -0.55 8.40 8.09 2qh5A1 ALA 64 HA -0.27 -0.02 0.38 -0.75 4.34 3.68 2qh5A1 ALA 64 HB3 -0.07 0.02 0.03 -0.04 1.41 1.35 2qh5A1 LEU 65 H -0.44 0.64 -0.03 -0.55 8.37 7.99 2qh5A1 LEU 65 HA -0.05 0.03 0.24 -0.75 4.35 3.82 2qh5A1 LEU 65 HB2 -1.08 0.11 0.05 -0.04 1.64 0.68 2qh5A1 LEU 65 HB3 -0.40 0.05 -0.05 -0.04 1.64 1.19 2qh5A1 LEU 65 HG -0.70 -0.02 -0.04 -0.04 1.64 0.83 2qh5A1 LEU 65 HD13 -0.37 0.00 -0.03 -0.04 0.93 0.48 2qh5A1 LEU 65 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.79 2qh5A1 GLU 66 H -0.14 0.34 -0.48 -0.55 8.60 7.77 2qh5A1 GLU 66 HA -0.03 0.04 0.48 -0.75 4.29 4.03 2qh5A1 GLU 66 HB2 -0.05 0.20 0.20 -0.04 2.09 2.40 2qh5A1 GLU 66 HB3 -0.04 0.10 0.14 -0.04 1.99 2.14 2qh5A1 GLU 66 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 2qh5A1 GLU 66 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.35 2qh5A1 GLU 67 H 0.02 0.40 -0.20 -0.55 8.60 8.28 2qh5A1 GLU 67 HA 0.07 0.08 0.44 -0.75 4.29 4.13 2qh5A1 GLU 67 HB2 0.22 0.11 0.14 -0.04 2.09 2.52 2qh5A1 GLU 67 HB3 0.25 -0.14 0.09 -0.04 1.99 2.15 2qh5A1 GLU 67 HG2 0.12 -0.02 0.07 -0.04 2.34 2.47 2qh5A1 GLU 67 HG3 0.07 0.07 0.05 -0.04 2.34 2.49 2qh5A1 ILE 68 H 0.04 0.35 -0.40 -0.55 8.25 7.68 2qh5A1 ILE 68 HA -0.03 0.15 0.92 -0.75 4.18 4.46 2qh5A1 ILE 68 HB -0.64 -0.04 0.12 -0.04 1.89 1.29 2qh5A1 ILE 68 HG12 0.07 0.16 -0.09 -0.04 1.49 1.59 2qh5A1 ILE 68 HG13 -0.08 0.15 -0.13 -0.04 1.21 1.11 2qh5A1 ILE 68 HG23 -0.35 -0.01 -0.14 -0.04 0.93 0.39 2qh5A1 ILE 68 HD13 -0.43 -0.02 -0.10 -0.04 0.88 0.29 2qh5A1 LYS 69 H 0.01 0.34 -0.25 -0.55 8.42 7.96 2qh5A1 LYS 69 HA 0.00 0.12 0.56 -0.75 4.32 4.25 2qh5A1 LYS 69 HB2 -0.00 0.14 0.20 -0.04 1.87 2.16 2qh5A1 LYS 69 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 2qh5A1 LYS 69 HG2 0.01 -0.04 0.02 -0.04 1.46 1.42 2qh5A1 LYS 69 HG3 0.02 0.00 -0.01 -0.04 1.46 1.43 2qh5A1 LYS 69 HD2 0.00 0.08 0.04 -0.04 1.69 1.76 2qh5A1 LYS 69 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 2qh5A1 LYS 69 HE2 0.03 -0.01 0.06 -0.04 2.99 3.03 2qh5A1 LYS 69 HE3 0.02 0.02 0.15 -0.04 2.99 3.14 2qh5A1 ASN 70 H 0.03 0.11 -0.11 -0.55 8.53 8.01 2qh5A1 ASN 70 HA 0.03 0.12 0.46 -0.75 4.76 4.62 2qh5A1 ASN 70 HB2 0.04 -0.01 0.05 -0.04 2.88 2.92 2qh5A1 ASN 70 HB3 0.04 0.03 -0.07 -0.04 2.79 2.75 2qh5A1 ASN 70 HD21 0.02 -0.01 0.01 -0.04 7.03 7.00 2qh5A1 ASN 70 HD22 0.03 0.01 0.00 -0.04 7.74 7.74 2qh5A1 GLU 71 H 0.04 0.03 -0.53 -0.55 8.60 7.59 2qh5A1 GLU 71 HA 0.10 0.11 0.22 -0.75 4.29 3.97 2qh5A1 GLU 71 HB2 0.23 0.07 -0.02 -0.04 2.09 2.32 2qh5A1 GLU 71 HB3 0.32 0.00 0.03 -0.04 1.99 2.31 2qh5A1 GLU 71 HG2 0.07 -0.13 0.03 -0.04 2.34 2.26 2qh5A1 GLU 71 HG3 0.12 0.00 0.09 -0.04 2.34 2.51 2qh5A1 ILE 72 H 0.06 0.29 -0.29 -0.55 8.25 7.76 2qh5A1 ILE 72 HA 0.15 0.03 0.53 -0.75 4.18 4.14 2qh5A1 ILE 72 HB 0.06 0.06 0.22 -0.04 1.89 2.18 2qh5A1 ILE 72 HG12 0.07 -0.08 -0.02 -0.04 1.49 1.43 2qh5A1 ILE 72 HG13 -0.01 0.21 0.11 -0.04 1.21 1.48 2qh5A1 ILE 72 HG23 0.09 -0.04 0.00 -0.04 0.93 0.94 2qh5A1 ILE 72 HD13 0.03 -0.03 0.01 -0.04 0.88 0.85 2qh5A1 LYS 73 H 0.08 0.46 0.15 -0.55 8.42 8.56 2qh5A1 LYS 73 HA 0.05 0.15 0.89 -0.75 4.32 4.65 2qh5A1 LYS 73 HB2 0.04 0.02 0.20 -0.04 1.87 2.09 2qh5A1 LYS 73 HB3 0.03 -0.03 0.07 -0.04 1.79 1.82 2qh5A1 LYS 73 HG2 0.04 0.09 -0.25 -0.04 1.46 1.30 2qh5A1 LYS 73 HG3 0.05 0.07 -0.07 -0.04 1.46 1.47 2qh5A1 LYS 73 HD2 0.03 0.00 -0.01 -0.04 1.69 1.68 2qh5A1 LYS 73 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 2qh5A1 LYS 73 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2qh5A1 LYS 73 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 2qh5A1 ASN 74 H 0.05 0.23 -0.00 -0.55 8.53 8.26 2qh5A1 ASN 74 HA 0.04 0.02 0.27 -0.75 4.76 4.34 2qh5A1 ASN 74 HB2 0.03 0.18 -0.04 -0.04 2.88 3.01 2qh5A1 ASN 74 HB3 0.03 -0.00 0.21 -0.04 2.79 2.98 2qh5A1 ASN 74 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.97 2qh5A1 ASN 74 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 2qh5A1 LYS 75 H 0.07 -0.07 -0.60 -0.55 8.42 7.27 2qh5A1 LYS 75 HA 0.05 0.17 0.46 -0.75 4.32 4.24 2qh5A1 LYS 75 HB2 0.15 -0.09 -0.04 -0.04 1.87 1.84 2qh5A1 LYS 75 HB3 0.10 0.03 -0.06 -0.04 1.79 1.81 2qh5A1 LYS 75 HG2 0.09 -0.22 -0.00 -0.04 1.46 1.28 2qh5A1 LYS 75 HG3 0.14 0.06 0.02 -0.04 1.46 1.63 2qh5A1 LYS 75 HD2 -0.00 0.06 -0.04 -0.04 1.69 1.66 2qh5A1 LYS 75 HD3 0.03 0.05 -0.12 -0.04 1.68 1.59 2qh5A1 LYS 75 HE2 0.04 -0.02 0.11 -0.04 2.99 3.07 2qh5A1 LYS 75 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 2qh5A1 SER 76 H 0.05 0.29 0.18 -0.55 8.46 8.43 2qh5A1 SER 76 HA 0.07 0.13 0.84 -0.75 4.49 4.77 2qh5A1 SER 76 HB2 0.04 0.04 0.13 -0.04 3.95 4.12 2qh5A1 SER 76 HB3 0.04 0.11 0.35 -0.04 3.93 4.39 2qh5A1 VAL 77 H 0.10 0.28 0.09 -0.55 8.24 8.16 2qh5A1 VAL 77 HA 0.09 0.15 0.89 -0.75 4.13 4.51 2qh5A1 VAL 77 HB 0.13 0.01 0.04 -0.04 2.12 2.25 2qh5A1 VAL 77 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.83 2qh5A1 VAL 77 HG23 0.20 0.02 -0.23 -0.04 0.95 0.90 2qh5A1 GLY 78 H 0.02 0.55 0.35 -0.55 8.43 8.80 2qh5A1 GLY 78 HA2 0.15 0.26 0.92 -0.51 4.01 4.83 2qh5A1 GLY 78 HA3 0.07 0.04 0.34 -0.51 4.01 3.95 2qh5A1 PHE 79 H 0.22 0.37 0.27 -0.55 8.34 8.66 2qh5A1 PHE 79 HA 0.07 0.24 1.08 -0.75 4.62 5.26 2qh5A1 PHE 79 HB2 0.03 0.05 0.10 -0.04 3.15 3.29 2qh5A1 PHE 79 HB3 0.04 -0.07 -0.09 -0.04 3.06 2.90 2qh5A1 PHE 79 HD2 0.14 -0.01 -0.22 -0.04 7.28 7.15 2qh5A1 PHE 79 HE2 0.00 -0.02 -0.14 -0.04 7.38 7.18 2qh5A1 PHE 79 HZ -0.07 -0.01 -0.23 -0.04 7.32 6.96 2qh5A1 LEU 80 H 0.11 0.81 0.37 -0.55 8.37 9.11 2qh5A1 LEU 80 HA 0.06 0.30 0.88 -0.75 4.35 4.84 2qh5A1 LEU 80 HB2 0.06 0.08 -0.02 -0.04 1.64 1.72 2qh5A1 LEU 80 HB3 0.06 -0.07 0.08 -0.04 1.64 1.68 2qh5A1 LEU 80 HG 0.06 -0.08 -0.36 -0.04 1.64 1.21 2qh5A1 LEU 80 HD13 0.05 0.04 -0.14 -0.04 0.93 0.83 2qh5A1 LEU 80 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.78 2qh5A1 LEU 81 H 0.02 0.74 0.34 -0.55 8.37 8.92 2qh5A1 LEU 81 HA 0.08 0.24 0.75 -0.75 4.35 4.66 2qh5A1 LEU 81 HB2 -0.06 0.00 0.09 -0.04 1.64 1.63 2qh5A1 LEU 81 HB3 -0.05 -0.10 -0.01 -0.04 1.64 1.44 2qh5A1 LEU 81 HG -0.10 0.06 -0.10 -0.04 1.64 1.47 2qh5A1 LEU 81 HD13 -0.54 0.01 -0.05 -0.04 0.93 0.30 2qh5A1 LEU 81 HD23 0.14 0.00 -0.24 -0.04 0.89 0.75 2qh5A1 GLU 82 H 0.04 0.43 0.41 -0.55 8.60 8.93 2qh5A1 GLU 82 HA 0.02 0.19 1.07 -0.75 4.29 4.82 2qh5A1 GLU 82 HB2 0.05 -0.15 -0.12 -0.04 2.09 1.83 2qh5A1 GLU 82 HB3 0.04 0.30 -0.09 -0.04 1.99 2.20 2qh5A1 GLU 82 HG2 0.05 0.11 -0.29 -0.04 2.34 2.17 2qh5A1 GLU 82 HG3 0.07 0.09 -0.25 -0.04 2.34 2.20 2qh5A1 SER 83 H 0.01 0.27 0.16 -0.55 8.46 8.36 2qh5A1 SER 83 HA -0.01 0.06 0.75 -0.75 4.49 4.54 2qh5A1 SER 83 HB2 0.01 0.01 0.05 -0.04 3.95 3.97 2qh5A1 SER 83 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 2qh5A1 LEU 84 H 0.02 0.14 0.10 -0.55 8.37 8.08 2qh5A1 LEU 84 HA 0.02 0.22 0.81 -0.75 4.35 4.64 2qh5A1 LEU 84 HB2 0.02 0.01 -0.15 -0.04 1.64 1.49 2qh5A1 LEU 84 HB3 0.02 0.06 -0.03 -0.04 1.64 1.66 2qh5A1 LEU 84 HG 0.02 -0.15 -0.07 -0.04 1.64 1.39 2qh5A1 LEU 84 HD13 0.02 0.03 -0.15 -0.04 0.93 0.78 2qh5A1 LEU 84 HD23 0.02 0.03 -0.05 -0.04 0.89 0.84 2qh5A1 SER 85 H 0.04 0.25 0.08 -0.55 8.46 8.27 2qh5A1 SER 85 HA 0.05 0.00 0.88 -0.75 4.49 4.66 2qh5A1 SER 85 HB2 0.05 0.00 0.15 -0.04 3.95 4.11 2qh5A1 SER 85 HB3 0.05 0.00 0.01 -0.04 3.93 3.95 2qh5A1 LYS 86 H 0.04 0.25 -0.04 -0.55 8.42 8.13 2qh5A1 LYS 86 HA 0.04 0.24 0.84 -0.75 4.32 4.68 2qh5A1 LYS 86 HB2 0.04 -0.02 -0.01 -0.04 1.87 1.83 2qh5A1 LYS 86 HB3 0.04 0.03 0.10 -0.04 1.79 1.92 2qh5A1 LYS 86 HG2 0.03 0.15 -0.16 -0.04 1.46 1.44 2qh5A1 LYS 86 HG3 0.03 -0.05 -0.19 -0.04 1.46 1.21 2qh5A1 LYS 86 HD2 0.03 -0.02 -0.28 -0.04 1.69 1.38 2qh5A1 LYS 86 HD3 0.03 -0.14 -0.29 -0.04 1.68 1.24 2qh5A1 LYS 86 HE2 0.02 -0.16 -0.07 -0.04 2.99 2.73 2qh5A1 LYS 86 HE3 0.02 0.39 0.08 -0.04 2.99 3.44 2qh5A1 ASN 87 H 0.05 0.01 -0.44 -0.55 8.53 7.60 2qh5A1 ASN 87 HA 0.06 0.05 0.23 -0.75 4.76 4.34 2qh5A1 ASN 87 HB2 0.05 0.04 -0.54 -0.04 2.88 2.39 2qh5A1 ASN 87 HB3 0.05 0.25 -0.20 -0.04 2.79 2.85 2qh5A1 ASN 87 HD21 0.05 0.07 -0.06 -0.04 7.03 7.04 2qh5A1 ASN 87 HD22 0.04 0.08 -0.16 -0.04 7.74 7.67 2qh5A1 THR 88 H 0.07 0.13 0.12 -0.55 8.28 8.06 2qh5A1 THR 88 HA 0.08 0.07 0.23 -0.75 4.39 4.01 2qh5A1 THR 88 HB 0.13 0.12 0.05 -0.04 4.32 4.58 2qh5A1 THR 88 HG23 0.11 0.04 0.04 -0.04 1.22 1.37 2qh5A1 ALA 89 H 0.06 0.26 0.08 -0.55 8.40 8.25 2qh5A1 ALA 89 HA 0.09 0.03 0.34 -0.75 4.34 4.05 2qh5A1 ALA 89 HB3 0.03 0.06 -0.23 -0.04 1.41 1.24 2qh5A1 ASN 90 H 0.06 0.30 -0.27 -0.55 8.53 8.06 2qh5A1 ASN 90 HA 0.06 0.12 0.53 -0.75 4.76 4.72 2qh5A1 ASN 90 HB2 0.05 0.09 -0.04 -0.04 2.88 2.94 2qh5A1 ASN 90 HB3 0.05 -0.03 -0.04 -0.04 2.79 2.73 2qh5A1 ASN 90 HD21 0.03 0.45 0.22 -0.04 7.03 7.69 2qh5A1 ASN 90 HD22 0.04 1.09 0.36 -0.04 7.74 9.19 2qh5A1 ALA 91 H 0.06 0.31 -0.11 -0.55 8.40 8.11 2qh5A1 ALA 91 HA 0.06 0.07 0.33 -0.75 4.34 4.05 2qh5A1 ALA 91 HB3 0.06 -0.02 -0.03 -0.04 1.41 1.38 2qh5A1 ILE 92 H 0.05 0.64 -0.16 -0.55 8.25 8.22 2qh5A1 ILE 92 HA -0.04 0.06 0.41 -0.75 4.18 3.86 2qh5A1 ILE 92 HB -0.01 0.03 0.04 -0.04 1.89 1.91 2qh5A1 ILE 92 HG12 0.05 0.02 -0.08 -0.04 1.49 1.44 2qh5A1 ILE 92 HG13 0.06 -0.05 -0.01 -0.04 1.21 1.17 2qh5A1 ILE 92 HG23 -0.58 0.01 -0.19 -0.04 0.93 0.13 2qh5A1 ILE 92 HD13 0.10 -0.03 -0.12 -0.04 0.88 0.79 2qh5A1 ALA 93 H 0.12 0.48 -0.15 -0.55 8.40 8.30 2qh5A1 ALA 93 HA 0.35 0.03 0.32 -0.75 4.34 4.29 2qh5A1 ALA 93 HB3 0.13 0.02 0.05 -0.04 1.41 1.57 2qh5A1 LEU 94 H 0.07 0.44 -0.37 -0.55 8.37 7.96 2qh5A1 LEU 94 HA 0.07 0.07 0.40 -0.75 4.35 4.15 2qh5A1 LEU 94 HB2 0.08 0.04 0.07 -0.04 1.64 1.79 2qh5A1 LEU 94 HB3 0.13 -0.02 -0.08 -0.04 1.64 1.63 2qh5A1 LEU 94 HG 0.08 0.09 0.04 -0.04 1.64 1.81 2qh5A1 LEU 94 HD13 0.07 -0.04 -0.14 -0.04 0.93 0.79 2qh5A1 LEU 94 HD23 0.16 -0.00 -0.04 -0.04 0.89 0.96 2qh5A1 SER 95 H 0.04 0.43 -0.20 -0.55 8.46 8.19 2qh5A1 SER 95 HA 0.05 0.02 0.30 -0.75 4.49 4.11 2qh5A1 SER 95 HB2 -0.01 0.09 0.02 -0.04 3.95 4.01 2qh5A1 SER 95 HB3 0.02 -0.04 -0.09 -0.04 3.93 3.78 2qh5A1 ALA 96 H -0.02 0.51 -0.30 -0.55 8.40 8.04 2qh5A1 ALA 96 HA 0.00 0.02 0.41 -0.75 4.34 4.02 2qh5A1 ALA 96 HB3 0.02 0.01 -0.00 -0.04 1.41 1.40 2qh5A1 LEU 97 H -0.06 0.43 -0.23 -0.55 8.37 7.96 2qh5A1 LEU 97 HA -0.22 0.04 0.48 -0.75 4.35 3.89 2qh5A1 LEU 97 HB2 -0.38 0.11 0.11 -0.04 1.64 1.44 2qh5A1 LEU 97 HB3 -1.08 -0.04 0.04 -0.04 1.64 0.52 2qh5A1 LEU 97 HG -0.11 0.19 0.03 -0.04 1.64 1.71 2qh5A1 LEU 97 HD13 -0.13 -0.04 -0.19 -0.04 0.93 0.53 2qh5A1 LEU 97 HD23 -0.18 -0.02 -0.04 -0.04 0.89 0.61 2qh5A1 MET 98 H 0.01 0.31 -0.39 -0.55 8.47 7.85 2qh5A1 MET 98 HA 0.21 0.08 0.59 -0.75 4.52 4.64 2qh5A1 MET 98 HB2 0.10 0.07 0.02 -0.04 2.15 2.29 2qh5A1 MET 98 HB3 0.12 -0.07 0.08 -0.04 2.03 2.11 2qh5A1 MET 98 HG2 0.30 -0.02 -0.05 -0.04 2.63 2.82 2qh5A1 MET 98 HG3 0.43 0.06 -0.11 -0.04 2.56 2.91 2qh5A1 MET 98 HE3 0.17 -0.02 -0.26 -0.04 2.10 1.95 2qh5A1 SER 99 H -0.01 0.34 -0.81 -0.55 8.46 7.43 2qh5A1 SER 99 HA 0.04 0.12 0.84 -0.75 4.49 4.73 2qh5A1 SER 99 HB2 0.02 0.12 -0.02 -0.04 3.95 4.03 2qh5A1 SER 99 HB3 0.03 -0.07 -0.01 -0.04 3.93 3.84 2qh5A1 ASP 100 H 0.03 0.10 0.09 -0.55 8.40 8.07 2qh5A1 ASP 100 HA 0.02 0.14 0.71 -0.75 4.63 4.73 2qh5A1 ASP 100 HB2 0.02 -0.01 0.16 -0.04 2.71 2.84 2qh5A1 ASP 100 HB3 0.02 -0.12 0.04 -0.04 2.70 2.60 2qh5A1 LYS 101 H 0.01 0.21 0.14 -0.55 8.42 8.23 2qh5A1 LYS 101 HA 0.02 0.06 0.34 -0.75 4.32 3.99 2qh5A1 LYS 101 HB2 0.00 0.00 0.17 -0.04 1.87 2.00 2qh5A1 LYS 101 HB3 0.01 0.02 -0.03 -0.04 1.79 1.75 2qh5A1 LYS 101 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 2qh5A1 LYS 101 HG3 -0.00 -0.07 0.05 -0.04 1.46 1.40 2qh5A1 LYS 101 HD2 -0.02 0.09 -0.02 -0.04 1.69 1.70 2qh5A1 LYS 101 HD3 -0.01 -0.01 0.08 -0.04 1.68 1.70 2qh5A1 LYS 101 HE2 -0.03 0.05 0.00 -0.04 2.99 2.97 2qh5A1 LYS 101 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.93 2qh5A1 GLU 102 H 0.02 0.04 -0.28 -0.55 8.60 7.82 2qh5A1 GLU 102 HA 0.02 0.07 0.33 -0.75 4.29 3.96 2qh5A1 GLU 102 HB2 0.01 0.07 0.09 -0.04 2.09 2.22 2qh5A1 GLU 102 HB3 0.01 -0.02 0.06 -0.04 1.99 2.01 2qh5A1 GLU 102 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.23 2qh5A1 GLU 102 HG3 0.01 0.05 -0.03 -0.04 2.34 2.33 2qh5A1 ASP 103 H 0.03 0.32 -0.28 -0.55 8.40 7.92 2qh5A1 ASP 103 HA 0.03 0.20 0.68 -0.75 4.63 4.78 2qh5A1 ASP 103 HB2 0.02 0.21 0.12 -0.04 2.71 3.02 2qh5A1 ASP 103 HB3 0.02 -0.14 0.09 -0.04 2.70 2.63 2qh5A1 LEU 104 H 0.03 0.64 0.37 -0.55 8.37 8.85 2qh5A1 LEU 104 HA 0.06 0.08 0.78 -0.75 4.35 4.52 2qh5A1 LEU 104 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 2qh5A1 LEU 104 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.54 2qh5A1 LEU 104 HG 0.03 0.04 -0.04 -0.04 1.64 1.63 2qh5A1 LEU 104 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 2qh5A1 LEU 104 HD23 0.05 -0.02 -0.17 -0.04 0.89 0.71 2qh5A1 LEU 105 H 0.06 0.66 0.35 -0.55 8.37 8.89 2qh5A1 LEU 105 HA 0.00 0.21 0.86 -0.75 4.35 4.66 2qh5A1 LEU 105 HB2 0.17 0.16 0.11 -0.04 1.64 2.04 2qh5A1 LEU 105 HB3 0.00 -0.08 -0.13 -0.04 1.64 1.40 2qh5A1 LEU 105 HG 0.03 -0.02 -0.19 -0.04 1.64 1.42 2qh5A1 LEU 105 HD13 0.04 0.04 -0.28 -0.04 0.93 0.69 2qh5A1 LEU 105 HD23 0.07 -0.02 -0.18 -0.04 0.89 0.72 2qh5A1 ILE 106 H -0.04 0.95 0.39 -0.55 8.25 9.01 2qh5A1 ILE 106 HA -0.10 0.19 1.03 -0.75 4.18 4.54 2qh5A1 ILE 106 HB -0.04 -0.01 0.18 -0.04 1.89 1.98 2qh5A1 ILE 106 HG12 -0.03 -0.00 -0.10 -0.04 1.49 1.32 2qh5A1 ILE 106 HG13 -0.03 -0.03 -0.27 -0.04 1.21 0.84 2qh5A1 ILE 106 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2qh5A1 ILE 106 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.67 2qh5A1 VAL 107 H -0.12 0.91 0.30 -0.55 8.24 8.78 2qh5A1 VAL 107 HA -0.00 0.14 0.78 -0.75 4.13 4.30 2qh5A1 VAL 107 HB 0.08 -0.00 0.17 -0.04 2.12 2.33 2qh5A1 VAL 107 HG13 0.17 -0.02 -0.13 -0.04 0.97 0.95 2qh5A1 VAL 107 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 2qh5A1 THR 108 H 0.01 0.68 0.30 -0.55 8.28 8.72 2qh5A1 THR 108 HA 0.02 0.15 0.95 -0.75 4.39 4.75 2qh5A1 THR 108 HB 0.01 0.09 -0.09 -0.04 4.32 4.28 2qh5A1 THR 108 HG23 0.00 -0.01 -0.33 -0.04 1.22 0.84 2qh5A1 PRO 109 HA -0.06 0.10 0.67 -0.51 4.44 4.64 2qh5A1 PRO 109 HB2 -0.73 0.02 -0.07 -0.04 2.28 1.46 2qh5A1 PRO 109 HB3 -0.15 -0.03 0.10 -0.04 2.02 1.89 2qh5A1 PRO 109 HG2 0.04 0.08 -0.07 -0.04 2.03 2.05 2qh5A1 PRO 109 HG3 0.04 0.02 -0.00 -0.04 2.03 2.04 2qh5A1 PRO 109 HD2 0.09 0.09 0.07 -0.04 3.68 3.89 2qh5A1 PRO 109 HD3 0.04 0.26 0.05 -0.04 3.65 3.96 2qh5A1 SER 110 H -0.09 0.33 0.27 -0.55 8.46 8.42 2qh5A1 SER 110 HA -0.10 0.21 0.39 -0.75 4.49 4.24 2qh5A1 SER 110 HB2 0.06 -0.06 0.02 -0.04 3.95 3.93 2qh5A1 SER 110 HB3 0.05 0.03 -0.11 -0.04 3.93 3.87 2qh5A1 ASP 111 H -0.17 0.05 -0.10 -0.55 8.40 7.64 2qh5A1 ASP 111 HA -0.09 0.08 0.56 -0.75 4.63 4.43 2qh5A1 ASP 111 HB2 -0.06 0.08 0.18 -0.04 2.71 2.87 2qh5A1 ASP 111 HB3 -0.08 -0.10 0.09 -0.04 2.70 2.57 2qh5A1 HIS 112 H -0.07 0.35 -0.69 -0.55 8.41 7.45 2qh5A1 HIS 112 HA -0.30 0.31 0.95 -0.75 4.63 4.84 2qh5A1 HIS 112 HB2 -0.07 0.11 -0.05 -0.04 3.26 3.21 2qh5A1 HIS 112 HB3 -0.10 -0.03 -0.18 -0.04 3.20 2.85 2qh5A1 HIS 112 HD2 0.13 0.01 -0.07 -0.04 6.97 6.99 2qh5A1 HIS 112 HE1 0.51 0.03 0.02 -0.04 7.75 8.26 2qh5A1 LEU 113 H -0.37 0.41 0.21 -0.55 8.37 8.08 2qh5A1 LEU 113 HA -0.26 0.18 0.87 -0.75 4.35 4.39 2qh5A1 LEU 113 HB2 -0.38 -0.01 -0.00 -0.04 1.64 1.21 2qh5A1 LEU 113 HB3 -0.30 -0.02 0.09 -0.04 1.64 1.38 2qh5A1 LEU 113 HG -0.68 0.01 -0.03 -0.04 1.64 0.90 2qh5A1 LEU 113 HD13 -0.41 -0.01 -0.05 -0.04 0.93 0.42 2qh5A1 LEU 113 HD23 -0.25 0.00 -0.11 -0.04 0.89 0.49 2qh5A1 ILE 114 H -0.18 0.31 -0.00 -0.55 8.25 7.82 2qh5A1 ILE 114 HA -0.06 0.18 0.65 -0.75 4.18 4.19 2qh5A1 ILE 114 HB -0.25 0.04 -0.06 -0.04 1.89 1.58 2qh5A1 ILE 114 HG12 0.16 -0.07 -0.16 -0.04 1.49 1.38 2qh5A1 ILE 114 HG13 -0.02 0.04 -0.56 -0.04 1.21 0.63 2qh5A1 ILE 114 HG23 -0.07 -0.01 -0.28 -0.04 0.93 0.52 2qh5A1 ILE 114 HD13 0.08 0.01 -0.17 -0.04 0.88 0.75 2qh5A1 LYS 115 H -0.04 0.37 0.16 -0.55 8.42 8.35 2qh5A1 LYS 115 HA -0.07 0.17 0.70 -0.75 4.32 4.37 2qh5A1 LYS 115 HB2 -0.03 0.04 0.15 -0.04 1.87 1.98 2qh5A1 LYS 115 HB3 -0.03 -0.02 -0.02 -0.04 1.79 1.68 2qh5A1 LYS 115 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.37 2qh5A1 LYS 115 HG3 -0.09 -0.03 -0.19 -0.04 1.46 1.10 2qh5A1 LYS 115 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2qh5A1 LYS 115 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 2qh5A1 LYS 115 HE2 -0.12 -0.05 -0.10 -0.04 2.99 2.68 2qh5A1 LYS 115 HE3 -0.06 0.13 0.07 -0.04 2.99 3.10 2qh5A1 ASP 116 H 0.00 0.44 0.11 -0.55 8.40 8.40 2qh5A1 ASP 116 HA 0.00 0.10 0.73 -0.75 4.63 4.71 2qh5A1 ASP 116 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 2qh5A1 ASP 116 HB3 0.03 -0.05 0.29 -0.04 2.70 2.93 2qh5A1 LEU 117 H -0.00 0.32 0.21 -0.55 8.37 8.35 2qh5A1 LEU 117 HA 0.03 0.12 0.35 -0.75 4.35 4.09 2qh5A1 LEU 117 HB2 -0.04 0.14 0.07 -0.04 1.64 1.77 2qh5A1 LEU 117 HB3 -0.00 -0.01 0.05 -0.04 1.64 1.64 2qh5A1 LEU 117 HG -0.02 -0.04 0.09 -0.04 1.64 1.63 2qh5A1 LEU 117 HD13 -0.09 0.03 0.01 -0.04 0.93 0.84 2qh5A1 LEU 117 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 2qh5A1 GLN 118 H 0.03 0.07 -0.09 -0.55 8.47 7.93 2qh5A1 GLN 118 HA 0.03 0.20 0.61 -0.75 4.36 4.45 2qh5A1 GLN 118 HB2 0.01 0.03 0.09 -0.04 2.15 2.25 2qh5A1 GLN 118 HB3 0.01 -0.02 0.05 -0.04 2.02 2.03 2qh5A1 GLN 118 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 2qh5A1 GLN 118 HG3 0.01 0.00 -0.08 -0.04 2.39 2.28 2qh5A1 GLN 118 HE21 0.01 0.07 0.01 -0.04 6.97 7.01 2qh5A1 GLN 118 HE22 0.00 -0.04 0.02 -0.04 7.69 7.64 2qh5A1 ALA 119 H 0.04 0.07 -0.15 -0.55 8.40 7.81 2qh5A1 ALA 119 HA 0.02 0.10 0.50 -0.75 4.34 4.20 2qh5A1 ALA 119 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2qh5A1 TYR 120 H 0.14 0.22 -0.43 -0.55 8.29 7.68 2qh5A1 TYR 120 HA -0.03 0.03 0.46 -0.75 4.56 4.26 2qh5A1 TYR 120 HB2 -0.03 0.04 0.01 -0.04 3.06 3.04 2qh5A1 TYR 120 HB3 -0.04 0.15 0.06 -0.04 2.98 3.12 2qh5A1 TYR 120 HD2 -0.07 0.01 -0.16 -0.04 7.15 6.89 2qh5A1 TYR 120 HE2 -0.13 0.03 -0.16 -0.04 6.85 6.54 2qh5A1 GLU 121 H 0.11 0.38 -0.22 -0.55 8.60 8.32 2qh5A1 GLU 121 HA -0.03 0.06 0.33 -0.75 4.29 3.89 2qh5A1 GLU 121 HB2 0.07 0.21 0.22 -0.04 2.09 2.55 2qh5A1 GLU 121 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 2qh5A1 GLU 121 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 2qh5A1 GLU 121 HG3 0.02 -0.00 0.07 -0.04 2.34 2.38 2qh5A1 ASN 122 H -0.01 0.35 -0.32 -0.55 8.53 8.00 2qh5A1 ASN 122 HA -0.02 0.07 0.48 -0.75 4.76 4.53 2qh5A1 ASN 122 HB2 -0.01 0.05 0.13 -0.04 2.88 3.00 2qh5A1 ASN 122 HB3 -0.02 -0.02 -0.01 -0.04 2.79 2.69 2qh5A1 ASN 122 HD21 0.00 -0.07 -0.09 -0.04 7.03 6.83 2qh5A1 ASN 122 HD22 -0.00 -0.07 -0.03 -0.04 7.74 7.59 2qh5A1 ALA 123 H -0.05 0.42 -0.14 -0.55 8.40 8.09 2qh5A1 ALA 123 HA -0.02 0.00 0.44 -0.75 4.34 4.00 2qh5A1 ALA 123 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 2qh5A1 ILE 124 H -0.17 0.45 -0.35 -0.55 8.25 7.63 2qh5A1 ILE 124 HA 0.02 -0.00 0.40 -0.75 4.18 3.85 2qh5A1 ILE 124 HB -0.16 0.13 0.10 -0.04 1.89 1.91 2qh5A1 ILE 124 HG12 -0.86 0.16 -0.04 -0.04 1.49 0.70 2qh5A1 ILE 124 HG13 -0.47 0.01 -0.10 -0.04 1.21 0.61 2qh5A1 ILE 124 HG23 -0.06 -0.00 -0.16 -0.04 0.93 0.67 2qh5A1 ILE 124 HD13 -0.32 -0.02 -0.12 -0.04 0.88 0.38 2qh5A1 LYS 125 H -0.05 0.49 -0.09 -0.55 8.42 8.21 2qh5A1 LYS 125 HA -0.02 0.04 0.38 -0.75 4.32 3.96 2qh5A1 LYS 125 HB2 -0.03 0.09 0.18 -0.04 1.87 2.08 2qh5A1 LYS 125 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 2qh5A1 LYS 125 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 2qh5A1 LYS 125 HG3 -0.02 0.08 0.07 -0.04 1.46 1.55 2qh5A1 LYS 125 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2qh5A1 LYS 125 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2qh5A1 LYS 125 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2qh5A1 LYS 125 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 2qh5A1 LYS 126 H -0.04 0.48 -0.26 -0.55 8.42 8.04 2qh5A1 LYS 126 HA -0.05 0.03 0.55 -0.75 4.32 4.10 2qh5A1 LYS 126 HB2 -0.08 0.11 0.17 -0.04 1.87 2.04 2qh5A1 LYS 126 HB3 -0.10 -0.03 -0.01 -0.04 1.79 1.60 2qh5A1 LYS 126 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.36 2qh5A1 LYS 126 HG3 -0.05 0.14 0.01 -0.04 1.46 1.52 2qh5A1 LYS 126 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.52 2qh5A1 LYS 126 HD3 -0.09 -0.01 0.02 -0.04 1.68 1.57 2qh5A1 LYS 126 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.88 2qh5A1 LYS 126 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 2qh5A1 ALA 127 H -0.07 0.66 -0.04 -0.55 8.40 8.41 2qh5A1 ALA 127 HA -0.16 -0.03 0.29 -0.75 4.34 3.68 2qh5A1 ALA 127 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 2qh5A1 ILE 128 H -0.02 0.64 -0.25 -0.55 8.25 8.08 2qh5A1 ILE 128 HA 0.01 -0.03 0.39 -0.75 4.18 3.79 2qh5A1 ILE 128 HB -0.01 0.15 0.08 -0.04 1.89 2.06 2qh5A1 ILE 128 HG12 -0.01 0.25 -0.01 -0.04 1.49 1.68 2qh5A1 ILE 128 HG13 -0.01 0.00 -0.09 -0.04 1.21 1.07 2qh5A1 ILE 128 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 2qh5A1 ILE 128 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.71 2qh5A1 ASP 129 H -0.02 0.43 -0.26 -0.55 8.40 8.01 2qh5A1 ASP 129 HA 0.01 0.03 0.38 -0.75 4.63 4.30 2qh5A1 ASP 129 HB2 -0.01 0.13 0.19 -0.04 2.71 2.99 2qh5A1 ASP 129 HB3 -0.01 0.03 0.14 -0.04 2.70 2.82 2qh5A1 LEU 130 H -0.01 0.48 -0.08 -0.55 8.37 8.21 2qh5A1 LEU 130 HA 0.12 0.03 0.43 -0.75 4.35 4.17 2qh5A1 LEU 130 HB2 -0.04 0.13 0.03 -0.04 1.64 1.72 2qh5A1 LEU 130 HB3 -0.01 -0.07 -0.08 -0.04 1.64 1.44 2qh5A1 LEU 130 HG -0.09 0.08 -0.02 -0.04 1.64 1.57 2qh5A1 LEU 130 HD13 -0.21 -0.02 -0.14 -0.04 0.93 0.52 2qh5A1 LEU 130 HD23 -0.19 -0.01 -0.03 -0.04 0.89 0.61 2qh5A1 ALA 131 H 0.05 0.49 -0.33 -0.55 8.40 8.07 2qh5A1 ALA 131 HA 0.15 0.14 0.50 -0.75 4.34 4.37 2qh5A1 ALA 131 HB3 0.07 0.01 -0.00 -0.04 1.41 1.44 2qh5A1 GLN 132 H 0.05 0.48 -0.21 -0.55 8.47 8.25 2qh5A1 GLN 132 HA 0.03 0.03 0.53 -0.75 4.36 4.20 2qh5A1 GLN 132 HB2 0.03 0.16 0.12 -0.04 2.15 2.41 2qh5A1 GLN 132 HB3 0.02 -0.06 0.10 -0.04 2.02 2.04 2qh5A1 GLN 132 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 2qh5A1 GLN 132 HG3 0.02 0.25 0.07 -0.04 2.39 2.69 2qh5A1 GLN 132 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 2qh5A1 GLN 132 HE22 0.01 -0.02 0.03 -0.04 7.69 7.68 2qh5A1 LYS 133 H 0.10 0.28 -0.47 -0.55 8.42 7.77 2qh5A1 LYS 133 HA -0.00 0.08 0.61 -0.75 4.32 4.25 2qh5A1 LYS 133 HB2 0.34 0.11 0.08 -0.04 1.87 2.36 2qh5A1 LYS 133 HB3 0.10 -0.07 0.11 -0.04 1.79 1.89 2qh5A1 LYS 133 HG2 0.07 -0.02 -0.05 -0.04 1.46 1.42 2qh5A1 LYS 133 HG3 0.13 0.09 0.06 -0.04 1.46 1.70 2qh5A1 LYS 133 HD2 0.15 -0.05 -0.03 -0.04 1.69 1.72 2qh5A1 LYS 133 HD3 0.10 -0.02 0.01 -0.04 1.68 1.73 2qh5A1 LYS 133 HE2 0.04 0.03 -0.04 -0.04 2.99 2.98 2qh5A1 LYS 133 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.89 2qh5A1 GLY 134 H 0.00 0.25 -0.31 -0.55 8.43 7.83 2qh5A1 GLY 134 HA2 -0.06 -0.02 0.25 -0.51 4.01 3.67 2qh5A1 GLY 134 HA3 -0.21 0.13 0.72 -0.51 4.01 4.14 2qh5A1 PHE 135 H 0.12 0.22 0.14 -0.55 8.34 8.26 2qh5A1 PHE 135 HA 0.04 0.19 0.81 -0.75 4.62 4.92 2qh5A1 PHE 135 HB2 0.02 0.03 -0.17 -0.04 3.15 2.98 2qh5A1 PHE 135 HB3 0.02 -0.01 -0.09 -0.04 3.06 2.95 2qh5A1 PHE 135 HD2 0.01 0.13 -0.13 -0.04 7.28 7.25 2qh5A1 PHE 135 HE2 -0.00 -0.01 -0.09 -0.04 7.38 7.24 2qh5A1 PHE 135 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 2qh5A1 LEU 136 H 0.26 0.75 0.32 -0.55 8.37 9.16 2qh5A1 LEU 136 HA 0.41 0.14 0.91 -0.75 4.35 5.06 2qh5A1 LEU 136 HB2 0.17 -0.03 0.07 -0.04 1.64 1.81 2qh5A1 LEU 136 HB3 0.31 -0.04 -0.05 -0.04 1.64 1.82 2qh5A1 LEU 136 HG 0.09 0.05 -0.04 -0.04 1.64 1.70 2qh5A1 LEU 136 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 2qh5A1 LEU 136 HD23 0.03 0.02 -0.14 -0.04 0.89 0.75 2qh5A1 VAL 137 H 0.21 0.87 0.35 -0.55 8.24 9.13 2qh5A1 VAL 137 HA -0.01 0.17 0.65 -0.75 4.13 4.18 2qh5A1 VAL 137 HB -0.07 -0.11 0.14 -0.04 2.12 2.05 2qh5A1 VAL 137 HG13 -0.37 -0.00 -0.14 -0.04 0.97 0.42 2qh5A1 VAL 137 HG23 0.03 0.09 -0.17 -0.04 0.95 0.86 2qh5A1 THR 138 H -0.06 0.68 0.40 -0.55 8.28 8.76 2qh5A1 THR 138 HA 0.12 0.24 0.91 -0.75 4.39 4.91 2qh5A1 THR 138 HB 0.37 0.02 -0.05 -0.04 4.32 4.61 2qh5A1 THR 138 HG23 0.05 0.06 -0.18 -0.04 1.22 1.12 2qh5A1 PHE 139 H 0.02 0.12 0.19 -0.55 8.34 8.12 2qh5A1 PHE 139 HA -0.20 0.27 1.14 -0.75 4.62 5.08 2qh5A1 PHE 139 HB2 -0.28 -0.16 0.08 -0.04 3.15 2.75 2qh5A1 PHE 139 HB3 -0.26 0.05 -0.05 -0.04 3.06 2.76 2qh5A1 PHE 139 HD2 -0.20 0.03 -0.33 -0.04 7.28 6.74 2qh5A1 PHE 139 HE2 -0.18 -0.02 -0.37 -0.04 7.38 6.78 2qh5A1 PHE 139 HZ -0.17 0.03 -0.20 -0.04 7.32 6.94 2qh5A1 GLY 140 H -0.22 0.54 0.18 -0.55 8.43 8.38 2qh5A1 GLY 140 HA2 -0.17 0.24 0.67 -0.51 4.01 4.23 2qh5A1 GLY 140 HA3 -0.39 -0.00 0.18 -0.51 4.01 3.30 2qh5A1 VAL 141 H -0.10 0.54 0.30 -0.55 8.24 8.43 2qh5A1 VAL 141 HA -0.06 0.18 0.94 -0.75 4.13 4.43 2qh5A1 VAL 141 HB -0.45 0.02 0.08 -0.04 2.12 1.73 2qh5A1 VAL 141 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 2qh5A1 VAL 141 HG23 -0.78 0.02 -0.09 -0.04 0.95 0.06 2qh5A1 SER 142 H 0.01 0.17 0.14 -0.55 8.46 8.23 2qh5A1 SER 142 HA -0.30 0.06 0.50 -0.75 4.49 4.00 2qh5A1 SER 142 HB2 -0.12 0.12 -0.01 -0.04 3.95 3.91 2qh5A1 SER 142 HB3 -0.13 0.02 0.09 -0.04 3.93 3.86 2qh5A1 ILE 143 H -0.38 0.23 0.29 -0.55 8.25 7.84 2qh5A1 ILE 143 HA -0.40 -0.03 0.37 -0.75 4.18 3.36 2qh5A1 ILE 143 HB -0.33 0.08 0.09 -0.04 1.89 1.69 2qh5A1 ILE 143 HG12 -2.03 -0.05 -0.07 -0.04 1.49 -0.71 2qh5A1 ILE 143 HG13 -0.66 0.02 0.12 -0.04 1.21 0.66 2qh5A1 ILE 143 HG23 -0.38 0.01 -0.32 -0.04 0.93 0.20 2qh5A1 ILE 143 HD13 -0.42 0.01 -0.28 -0.04 0.88 0.15 2qh5A1 ASP 144 H 0.11 0.02 0.17 -0.55 8.40 8.16 2qh5A1 ASP 144 HA -0.00 0.25 0.78 -0.75 4.63 4.91 2qh5A1 ASP 144 HB2 0.05 0.00 0.03 -0.04 2.71 2.75 2qh5A1 ASP 144 HB3 0.02 0.06 0.10 -0.04 2.70 2.84 2qh5A1 LYS 145 H 0.19 0.06 0.15 -0.55 8.42 8.26 2qh5A1 LYS 145 HA 0.11 0.29 0.88 -0.75 4.32 4.85 2qh5A1 LYS 145 HB2 0.15 -0.06 0.18 -0.04 1.87 2.10 2qh5A1 LYS 145 HB3 0.13 0.02 -0.02 -0.04 1.79 1.87 2qh5A1 LYS 145 HG2 0.07 0.00 -0.01 -0.04 1.46 1.49 2qh5A1 LYS 145 HG3 0.07 0.11 -0.06 -0.04 1.46 1.54 2qh5A1 LYS 145 HD2 0.05 0.05 -0.04 -0.04 1.69 1.71 2qh5A1 LYS 145 HD3 0.08 -0.11 -0.07 -0.04 1.68 1.53 2qh5A1 LYS 145 HE2 0.06 0.02 0.02 -0.04 2.99 3.05 2qh5A1 LYS 145 HE3 0.10 -0.05 0.07 -0.04 2.99 3.06 2qh5A1 PRO 146 HA 0.43 0.05 0.39 -0.51 4.44 4.80 2qh5A1 PRO 146 HB2 0.15 -0.05 -0.04 -0.04 2.28 2.30 2qh5A1 PRO 146 HB3 0.14 0.13 0.02 -0.04 2.02 2.27 2qh5A1 PRO 146 HG2 0.08 -0.03 0.08 -0.04 2.03 2.13 2qh5A1 PRO 146 HG3 0.06 0.08 0.07 -0.04 2.03 2.19 2qh5A1 PRO 146 HD2 0.09 0.05 0.19 -0.04 3.68 3.97 2qh5A1 PRO 146 HD3 0.08 0.42 0.17 -0.04 3.65 4.27 2qh5A1 ASN 147 H 0.46 0.29 0.31 -0.55 8.53 9.04 2qh5A1 ASN 147 HA 0.17 0.21 0.94 -0.75 4.76 5.33 2qh5A1 ASN 147 HB2 0.10 -0.05 0.10 -0.04 2.88 2.99 2qh5A1 ASN 147 HB3 0.15 0.07 0.00 -0.04 2.79 2.97 2qh5A1 ASN 147 HD21 0.26 -0.03 0.08 -0.04 7.03 7.30 2qh5A1 ASN 147 HD22 0.22 0.24 0.16 -0.04 7.74 8.33 2qh5A1 THR 148 H 0.12 0.17 0.11 -0.55 8.28 8.13 2qh5A1 THR 148 HA 0.24 0.20 0.33 -0.75 4.39 4.41 2qh5A1 THR 148 HB 0.06 0.28 0.14 -0.04 4.32 4.76 2qh5A1 THR 148 HG23 0.04 -0.04 -0.20 -0.04 1.22 0.98 2qh5A1 GLU 149 H 0.07 0.04 -0.34 -0.55 8.60 7.83 2qh5A1 GLU 149 HA 0.02 0.19 0.75 -0.75 4.29 4.49 2qh5A1 GLU 149 HB2 -0.23 -0.02 0.03 -0.04 2.09 1.82 2qh5A1 GLU 149 HB3 -0.20 0.00 0.06 -0.04 1.99 1.82 2qh5A1 GLU 149 HG2 -0.04 0.04 0.02 -0.04 2.34 2.32 2qh5A1 GLU 149 HG3 -0.01 -0.07 -0.08 -0.04 2.34 2.14 2qh5A1 PHE 150 H 0.26 0.17 -0.08 -0.55 8.34 8.14 2qh5A1 PHE 150 HA 0.12 0.13 0.63 -0.75 4.62 4.74 2qh5A1 PHE 150 HB2 -0.02 0.11 0.11 -0.04 3.15 3.31 2qh5A1 PHE 150 HB3 0.04 0.09 0.11 -0.04 3.06 3.26 2qh5A1 PHE 150 HD2 -0.23 0.01 0.07 -0.04 7.28 7.09 2qh5A1 PHE 150 HE2 0.08 0.02 -0.01 -0.04 7.38 7.44 2qh5A1 PHE 150 HZ 0.06 -0.06 -0.02 -0.04 7.32 7.26 2qh5A1 GLY 151 H 0.44 0.17 0.22 -0.55 8.43 8.71 2qh5A1 GLY 151 HA2 0.37 0.06 0.89 -0.51 4.01 4.81 2qh5A1 GLY 151 HA3 0.34 -0.02 0.32 -0.51 4.01 4.14 2qh5A1 TYR 152 H 0.20 0.59 0.13 -0.55 8.29 8.67 2qh5A1 TYR 152 HA 0.04 0.28 1.00 -0.75 4.56 5.13 2qh5A1 TYR 152 HB2 0.09 0.17 0.18 -0.04 3.06 3.46 2qh5A1 TYR 152 HB3 0.16 -0.01 -0.10 -0.04 2.98 2.99 2qh5A1 TYR 152 HD2 0.07 -0.01 -0.26 -0.04 7.15 6.91 2qh5A1 TYR 152 HE2 0.14 0.07 -0.14 -0.04 6.85 6.89 2qh5A1 ILE 153 H -0.09 0.70 0.23 -0.55 8.25 8.53 2qh5A1 ILE 153 HA -0.27 0.22 0.96 -0.75 4.18 4.34 2qh5A1 ILE 153 HB -0.11 -0.08 -0.03 -0.04 1.89 1.64 2qh5A1 ILE 153 HG12 -0.29 0.05 -0.19 -0.04 1.49 1.01 2qh5A1 ILE 153 HG13 -0.33 -0.07 -0.30 -0.04 1.21 0.47 2qh5A1 ILE 153 HG23 -0.12 0.01 -0.34 -0.04 0.93 0.45 2qh5A1 ILE 153 HD13 -0.07 -0.02 -0.28 -0.04 0.88 0.48 2qh5A1 GLU 154 H -0.17 0.70 0.26 -0.55 8.60 8.84 2qh5A1 GLU 154 HA -1.05 0.24 0.93 -0.75 4.29 3.66 2qh5A1 GLU 154 HB2 -0.63 0.03 0.04 -0.04 2.09 1.49 2qh5A1 GLU 154 HB3 -0.28 -0.22 0.25 -0.04 1.99 1.69 2qh5A1 GLU 154 HG2 -0.38 -0.10 -0.18 -0.04 2.34 1.64 2qh5A1 GLU 154 HG3 -1.08 0.16 -0.03 -0.04 2.34 1.34 2qh5A1 SER 155 H -0.26 0.76 0.19 -0.55 8.46 8.60 2qh5A1 SER 155 HA -0.15 0.00 0.80 -0.75 4.49 4.38 2qh5A1 SER 155 HB2 -0.16 0.00 -0.10 -0.04 3.95 3.64 2qh5A1 SER 155 HB3 -0.18 0.00 -0.38 -0.04 3.93 3.33 2qh5A1 PRO 156 HA -0.06 0.16 0.59 -0.51 4.44 4.61 2qh5A1 PRO 156 HB2 -0.05 0.06 0.02 -0.04 2.28 2.27 2qh5A1 PRO 156 HB3 -0.07 0.09 0.11 -0.04 2.02 2.11 2qh5A1 PRO 156 HG2 -0.06 -0.04 0.12 -0.04 2.03 2.01 2qh5A1 PRO 156 HG3 -0.07 0.10 0.06 -0.04 2.03 2.08 2qh5A1 PRO 156 HD2 -0.10 0.24 0.22 -0.04 3.68 4.00 2qh5A1 PRO 156 HD3 -0.14 0.15 0.04 -0.04 3.65 3.66 2qh5A1 ASN 157 H -0.07 0.10 -0.04 -0.55 8.53 7.98 2qh5A1 ASN 157 HA -0.03 0.27 0.65 -0.75 4.76 4.89 2qh5A1 ASN 157 HB2 -0.05 0.06 0.14 -0.04 2.88 2.99 2qh5A1 ASN 157 HB3 -0.04 0.05 0.01 -0.04 2.79 2.77 2qh5A1 ASN 157 HD21 -0.06 0.01 0.05 -0.04 7.03 6.98 2qh5A1 ASN 157 HD22 -0.05 0.07 0.02 -0.04 7.74 7.74 2qh5A1 GLY 158 H -0.06 0.13 -0.44 -0.55 8.43 7.51 2qh5A1 GLY 158 HA2 -0.26 0.01 0.13 -0.51 4.01 3.37 2qh5A1 GLY 158 HA3 -0.11 0.11 0.31 -0.51 4.01 3.81 2qh5A1 LEU 159 H -0.14 -0.10 -0.28 -0.55 8.37 7.30 2qh5A1 LEU 159 HA -0.21 0.32 0.83 -0.75 4.35 4.55 2qh5A1 LEU 159 HB2 -0.14 0.11 -0.17 -0.04 1.64 1.40 2qh5A1 LEU 159 HB3 -0.12 -0.07 -0.06 -0.04 1.64 1.35 2qh5A1 LEU 159 HG -0.19 -0.02 -0.31 -0.04 1.64 1.07 2qh5A1 LEU 159 HD13 -0.19 0.03 0.06 -0.04 0.93 0.78 2qh5A1 LEU 159 HD23 -0.12 -0.00 -0.06 -0.04 0.89 0.67 2qh5A1 ASP 160 H -0.12 0.01 0.09 -0.55 8.40 7.84 2qh5A1 ASP 160 HA -0.12 0.26 0.85 -0.75 4.63 4.87 2qh5A1 ASP 160 HB2 -0.08 -0.13 0.10 -0.04 2.71 2.57 2qh5A1 ASP 160 HB3 -0.06 0.14 -0.01 -0.04 2.70 2.72 2qh5A1 VAL 161 H -0.07 0.40 0.15 -0.55 8.24 8.17 2qh5A1 VAL 161 HA -0.11 0.19 1.04 -0.75 4.13 4.51 2qh5A1 VAL 161 HB -0.06 -0.01 -0.10 -0.04 2.12 1.91 2qh5A1 VAL 161 HG13 -0.07 0.03 -0.39 -0.04 0.97 0.50 2qh5A1 VAL 161 HG23 0.05 0.00 -0.21 -0.04 0.95 0.76 2qh5A1 LYS 162 H -0.12 0.51 0.27 -0.55 8.42 8.52 2qh5A1 LYS 162 HA -0.03 0.10 0.57 -0.75 4.32 4.21 2qh5A1 LYS 162 HB2 -0.14 -0.04 0.08 -0.04 1.87 1.73 2qh5A1 LYS 162 HB3 -0.05 0.01 0.02 -0.04 1.79 1.72 2qh5A1 LYS 162 HG2 -0.06 -0.01 -0.07 -0.04 1.46 1.28 2qh5A1 LYS 162 HG3 -0.10 -0.05 -0.01 -0.04 1.46 1.26 2qh5A1 LYS 162 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 2qh5A1 LYS 162 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2qh5A1 LYS 162 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.84 2qh5A1 LYS 162 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 2qh5A1 ARG 163 H -0.08 0.18 0.16 -0.55 8.46 8.18 2qh5A1 ARG 163 HA 0.05 0.18 0.11 -0.75 4.34 3.93 2qh5A1 ARG 163 HB2 0.06 0.06 0.17 -0.04 1.90 2.15 2qh5A1 ARG 163 HB3 0.02 0.14 -0.07 -0.04 1.80 1.84 2qh5A1 ARG 163 HG2 0.04 -0.09 -0.53 -0.04 1.67 1.04 2qh5A1 ARG 163 HG3 0.07 0.05 -0.20 -0.04 1.67 1.55 2qh5A1 ARG 163 HD2 -0.01 0.02 -0.21 -0.04 3.22 2.97 2qh5A1 ARG 163 HD3 -0.03 -0.07 -0.14 -0.04 3.22 2.94 2qh5A1 PHE 164 H 0.19 0.33 0.14 -0.55 8.34 8.45 2qh5A1 PHE 164 HA 0.09 0.19 0.94 -0.75 4.62 5.09 2qh5A1 PHE 164 HB2 0.04 0.09 -0.01 -0.04 3.15 3.23 2qh5A1 PHE 164 HB3 0.05 0.03 0.02 -0.04 3.06 3.11 2qh5A1 PHE 164 HD2 0.11 0.02 -0.29 -0.04 7.28 7.07 2qh5A1 PHE 164 HE2 0.19 -0.06 -0.14 -0.04 7.38 7.33 2qh5A1 PHE 164 HZ 0.22 -0.08 -0.10 -0.04 7.32 7.32 2qh5A1 ILE 165 H 0.03 0.69 0.18 -0.55 8.25 8.60 2qh5A1 ILE 165 HA 0.24 0.21 0.86 -0.75 4.18 4.74 2qh5A1 ILE 165 HB 0.15 -0.00 -0.07 -0.04 1.89 1.92 2qh5A1 ILE 165 HG12 0.18 -0.00 0.14 -0.04 1.49 1.77 2qh5A1 ILE 165 HG13 0.14 -0.04 -0.05 -0.04 1.21 1.22 2qh5A1 ILE 165 HG23 0.14 0.01 -0.13 -0.04 0.93 0.91 2qh5A1 ILE 165 HD13 0.08 -0.00 -0.20 -0.04 0.88 0.71 2qh5A1 GLU 166 H 0.33 0.23 -0.03 -0.55 8.60 8.58 2qh5A1 GLU 166 HA 0.36 -0.05 0.80 -0.75 4.29 4.65 2qh5A1 GLU 166 HB2 0.48 -0.02 -0.06 -0.04 2.09 2.45 2qh5A1 GLU 166 HB3 0.24 0.05 -0.04 -0.04 1.99 2.20 2qh5A1 GLU 166 HG2 0.31 0.12 -0.13 -0.04 2.34 2.59 2qh5A1 GLU 166 HG3 0.46 -0.10 -0.05 -0.04 2.34 2.62 2qh5A1 LYS 167 H 0.29 0.42 0.17 -0.55 8.42 8.74 2qh5A1 LYS 167 HA 0.18 0.17 0.31 -0.75 4.32 4.23 2qh5A1 LYS 167 HB2 0.11 -0.01 0.00 -0.04 1.87 1.93 2qh5A1 LYS 167 HB3 0.09 0.05 0.14 -0.04 1.79 2.03 2qh5A1 LYS 167 HG2 0.11 0.07 -0.10 -0.04 1.46 1.50 2qh5A1 LYS 167 HG3 0.16 -0.17 -0.26 -0.04 1.46 1.15 2qh5A1 LYS 167 HD2 0.09 -0.07 -0.06 -0.04 1.69 1.60 2qh5A1 LYS 167 HD3 0.06 0.00 0.03 -0.04 1.68 1.73 2qh5A1 LYS 167 HE2 0.04 0.22 0.10 -0.04 2.99 3.31 2qh5A1 LYS 167 HE3 0.09 -0.12 -0.02 -0.04 2.99 2.90 2qh5A1 PRO 168 HA 0.02 0.14 0.59 -0.51 4.44 4.68 2qh5A1 PRO 168 HB2 -0.15 -0.07 -0.02 -0.04 2.28 2.00 2qh5A1 PRO 168 HB3 -0.02 0.05 -0.05 -0.04 2.02 1.95 2qh5A1 PRO 168 HG2 -0.38 -0.03 -0.17 -0.04 2.03 1.41 2qh5A1 PRO 168 HG3 -0.67 0.06 -0.11 -0.04 2.03 1.26 2qh5A1 PRO 168 HD2 0.08 0.07 0.10 -0.04 3.68 3.88 2qh5A1 PRO 168 HD3 0.11 0.16 0.01 -0.04 3.65 3.89 2qh5A1 SER 169 H -0.05 0.09 0.15 -0.55 8.46 8.10 2qh5A1 SER 169 HA -0.02 0.20 0.62 -0.75 4.49 4.54 2qh5A1 SER 169 HB2 -0.04 -0.04 0.15 -0.04 3.95 3.99 2qh5A1 SER 169 HB3 -0.03 0.15 0.15 -0.04 3.93 4.17 2qh5A1 LEU 170 H -0.02 0.22 0.16 -0.55 8.37 8.18 2qh5A1 LEU 170 HA -0.03 0.12 0.33 -0.75 4.35 4.01 2qh5A1 LEU 170 HB2 0.00 0.03 0.14 -0.04 1.64 1.76 2qh5A1 LEU 170 HB3 -0.02 0.01 0.06 -0.04 1.64 1.66 2qh5A1 LEU 170 HG -0.00 0.01 0.02 -0.04 1.64 1.63 2qh5A1 LEU 170 HD13 0.03 -0.02 0.06 -0.04 0.93 0.97 2qh5A1 LEU 170 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 2qh5A1 ASP 171 H -0.07 0.01 -0.37 -0.55 8.40 7.42 2qh5A1 ASP 171 HA -0.09 0.17 0.60 -0.75 4.63 4.56 2qh5A1 ASP 171 HB2 -0.11 -0.01 0.01 -0.04 2.71 2.56 2qh5A1 ASP 171 HB3 -0.09 0.09 0.03 -0.04 2.70 2.68 2qh5A1 LYS 172 H -0.18 0.10 -0.13 -0.55 8.42 7.64 2qh5A1 LYS 172 HA -0.58 0.10 0.44 -0.75 4.32 3.51 2qh5A1 LYS 172 HB2 -0.23 0.06 0.12 -0.04 1.87 1.78 2qh5A1 LYS 172 HB3 -0.51 0.05 -0.01 -0.04 1.79 1.28 2qh5A1 LYS 172 HG2 -0.18 -0.08 0.04 -0.04 1.46 1.19 2qh5A1 LYS 172 HG3 -0.11 0.01 0.06 -0.04 1.46 1.38 2qh5A1 LYS 172 HD2 -0.31 0.05 -0.00 -0.04 1.69 1.38 2qh5A1 LYS 172 HD3 -0.43 -0.01 -0.01 -0.04 1.68 1.19 2qh5A1 LYS 172 HE2 -0.09 -0.02 -0.02 -0.04 2.99 2.82 2qh5A1 LYS 172 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 2qh5A1 ALA 173 H -0.21 0.47 -0.23 -0.55 8.40 7.88 2qh5A1 ALA 173 HA -0.35 0.07 0.27 -0.75 4.34 3.58 2qh5A1 ALA 173 HB3 -0.03 0.02 -0.17 -0.04 1.41 1.19 2qh5A1 ILE 174 H -0.15 0.22 -0.54 -0.55 8.25 7.23 2qh5A1 ILE 174 HA -0.03 0.15 0.73 -0.75 4.18 4.28 2qh5A1 ILE 174 HB -0.06 0.23 0.15 -0.04 1.89 2.17 2qh5A1 ILE 174 HG12 -0.01 -0.02 0.04 -0.04 1.49 1.46 2qh5A1 ILE 174 HG13 -0.01 -0.01 0.10 -0.04 1.21 1.25 2qh5A1 ILE 174 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.75 2qh5A1 ILE 174 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 2qh5A1 GLU 175 H -0.27 0.25 -0.19 -0.55 8.60 7.84 2qh5A1 GLU 175 HA -0.12 0.09 0.56 -0.75 4.29 4.06 2qh5A1 GLU 175 HB2 -0.27 0.15 0.14 -0.04 2.09 2.07 2qh5A1 GLU 175 HB3 -0.63 0.04 0.11 -0.04 1.99 1.47 2qh5A1 GLU 175 HG2 -0.15 0.01 -0.06 -0.04 2.34 2.09 2qh5A1 GLU 175 HG3 -0.11 -0.00 0.07 -0.04 2.34 2.25 2qh5A1 PHE 176 H -0.41 0.54 -0.12 -0.55 8.34 7.80 2qh5A1 PHE 176 HA -0.28 0.10 0.53 -0.75 4.62 4.22 2qh5A1 PHE 176 HB2 -0.59 0.05 -0.06 -0.04 3.15 2.52 2qh5A1 PHE 176 HB3 -1.76 -0.03 -0.02 -0.04 3.06 1.20 2qh5A1 PHE 176 HD2 -0.43 0.00 -0.15 -0.04 7.28 6.66 2qh5A1 PHE 176 HE2 -0.08 -0.01 -0.08 -0.04 7.38 7.16 2qh5A1 PHE 176 HZ -0.02 -0.00 -0.06 -0.04 7.32 7.20 2qh5A1 GLN 177 H -0.05 0.06 -0.84 -0.55 8.47 7.10 2qh5A1 GLN 177 HA 0.00 0.06 0.52 -0.75 4.36 4.19 2qh5A1 GLN 177 HB2 0.01 0.15 0.17 -0.04 2.15 2.44 2qh5A1 GLN 177 HB3 -0.01 0.21 0.13 -0.04 2.02 2.31 2qh5A1 GLN 177 HG2 0.00 -0.03 0.01 -0.04 2.40 2.35 2qh5A1 GLN 177 HG3 -0.01 -0.00 -0.15 -0.04 2.39 2.19 2qh5A1 GLN 177 HE21 -0.02 0.01 -0.17 -0.04 6.97 6.74 2qh5A1 GLN 177 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.60 2qh5A1 LYS 178 H -0.01 0.28 -0.16 -0.55 8.42 7.98 2qh5A1 LYS 178 HA 0.01 0.06 0.39 -0.75 4.32 4.02 2qh5A1 LYS 178 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.93 2qh5A1 LYS 178 HB3 0.00 0.09 0.11 -0.04 1.79 1.94 2qh5A1 LYS 178 HG2 0.01 0.03 -0.09 -0.04 1.46 1.38 2qh5A1 LYS 178 HG3 0.00 -0.04 0.03 -0.04 1.46 1.42 2qh5A1 LYS 178 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2qh5A1 LYS 178 HD3 0.00 0.02 -0.03 -0.04 1.68 1.64 2qh5A1 LYS 178 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2qh5A1 LYS 178 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2qh5A1 SER 179 H 0.08 0.18 -0.30 -0.55 8.46 7.87 2qh5A1 SER 179 HA 0.08 -0.00 0.31 -0.75 4.49 4.13 2qh5A1 SER 179 HB2 0.26 -0.06 0.08 -0.04 3.95 4.19 2qh5A1 SER 179 HB3 0.26 0.07 -0.05 -0.04 3.93 4.18 2qh5A1 GLY 180 H 0.13 0.19 -0.39 -0.55 8.43 7.81 2qh5A1 GLY 180 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 2qh5A1 GLY 180 HA3 0.02 0.14 0.54 -0.51 4.01 4.19 2qh5A1 GLY 181 H -0.10 0.12 0.16 -0.55 8.43 8.06 2qh5A1 GLY 181 HA2 -0.10 0.07 0.35 -0.51 4.01 3.82 2qh5A1 GLY 181 HA3 -0.10 0.09 0.55 -0.51 4.01 4.03 2qh5A1 PHE 182 H -0.07 0.10 -0.05 -0.55 8.34 7.77 2qh5A1 PHE 182 HA -0.06 0.26 1.00 -0.75 4.62 5.06 2qh5A1 PHE 182 HB2 -0.07 0.11 -0.02 -0.04 3.15 3.14 2qh5A1 PHE 182 HB3 -0.05 -0.04 -0.15 -0.04 3.06 2.78 2qh5A1 PHE 182 HD2 -0.01 0.03 -0.29 -0.04 7.28 6.97 2qh5A1 PHE 182 HE2 -0.31 0.00 -0.16 -0.04 7.38 6.87 2qh5A1 PHE 182 HZ -0.98 -0.01 -0.10 -0.04 7.32 6.19 2qh5A1 TYR 183 H 0.10 0.63 0.28 -0.55 8.29 8.75 2qh5A1 TYR 183 HA -0.27 0.16 0.94 -0.75 4.56 4.64 2qh5A1 TYR 183 HB2 -0.18 -0.01 -0.04 -0.04 3.06 2.79 2qh5A1 TYR 183 HB3 -0.20 -0.12 -0.01 -0.04 2.98 2.62 2qh5A1 TYR 183 HD2 -0.17 -0.01 -0.37 -0.04 7.15 6.56 2qh5A1 TYR 183 HE2 -0.12 0.12 -0.13 -0.04 6.85 6.68 2qh5A1 PHE 184 H -0.27 0.77 0.35 -0.55 8.34 8.64 2qh5A1 PHE 184 HA -0.42 0.21 0.84 -0.75 4.62 4.50 2qh5A1 PHE 184 HB2 -0.45 0.01 0.14 -0.04 3.15 2.81 2qh5A1 PHE 184 HB3 -0.68 0.06 -0.04 -0.04 3.06 2.36 2qh5A1 PHE 184 HD2 -0.38 0.06 -0.03 -0.04 7.28 6.89 2qh5A1 PHE 184 HE2 -0.08 -0.02 0.02 -0.04 7.38 7.26 2qh5A1 PHE 184 HZ 0.07 0.09 0.07 -0.04 7.32 7.50 2qh5A1 ASN 185 H -0.01 0.77 0.29 -0.55 8.53 9.03 2qh5A1 ASN 185 HA -0.09 0.18 0.73 -0.75 4.76 4.82 2qh5A1 ASN 185 HB2 -0.04 0.04 -0.08 -0.04 2.88 2.75 2qh5A1 ASN 185 HB3 0.21 -0.11 0.15 -0.04 2.79 2.99 2qh5A1 ASN 185 HD21 0.49 0.03 -0.05 -0.04 7.03 7.46 2qh5A1 ASN 185 HD22 0.63 -0.05 -0.03 -0.04 7.74 8.24 2qh5A1 SER 186 H -0.23 0.52 0.33 -0.55 8.46 8.53 2qh5A1 SER 186 HA -0.90 0.10 0.34 -0.75 4.49 3.26 2qh5A1 SER 186 HB2 -0.77 0.01 0.05 -0.04 3.95 3.20 2qh5A1 SER 186 HB3 -0.60 0.12 0.01 -0.04 3.93 3.41 2qh5A1 GLY 187 H -0.12 0.06 -0.18 -0.55 8.43 7.64 2qh5A1 GLY 187 HA2 0.04 -0.08 0.27 -0.51 4.01 3.73 2qh5A1 GLY 187 HA3 0.19 0.14 0.66 -0.51 4.01 4.49 2qh5A1 MET 188 H -0.17 -0.05 -0.41 -0.55 8.47 7.30 2qh5A1 MET 188 HA -0.11 0.31 0.79 -0.75 4.52 4.76 2qh5A1 MET 188 HB2 -0.43 -0.10 -0.06 -0.04 2.15 1.51 2qh5A1 MET 188 HB3 -0.31 0.11 0.05 -0.04 2.03 1.83 2qh5A1 MET 188 HG2 0.13 0.04 0.01 -0.04 2.63 2.77 2qh5A1 MET 188 HG3 0.03 -0.06 -0.10 -0.04 2.56 2.39 2qh5A1 MET 188 HE3 -0.56 0.02 -0.13 -0.04 2.10 1.39 2qh5A1 PHE 189 H -0.03 0.58 0.33 -0.55 8.34 8.66 2qh5A1 PHE 189 HA 0.10 0.28 0.88 -0.75 4.62 5.13 2qh5A1 PHE 189 HB2 -0.17 -0.10 -0.04 -0.04 3.15 2.80 2qh5A1 PHE 189 HB3 -0.32 0.05 -0.07 -0.04 3.06 2.69 2qh5A1 PHE 189 HD2 0.15 0.09 -0.12 -0.04 7.28 7.36 2qh5A1 PHE 189 HE2 0.17 -0.06 -0.09 -0.04 7.38 7.35 2qh5A1 PHE 189 HZ 0.16 -0.14 -0.11 -0.04 7.32 7.19 2qh5A1 VAL 190 H 0.00 0.64 0.34 -0.55 8.24 8.66 2qh5A1 VAL 190 HA -0.35 0.40 0.95 -0.75 4.13 4.37 2qh5A1 VAL 190 HB -0.01 -0.03 0.01 -0.04 2.12 2.04 2qh5A1 VAL 190 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 2qh5A1 VAL 190 HG23 0.13 -0.02 -0.16 -0.04 0.95 0.86 2qh5A1 PHE 191 H -0.20 0.56 0.34 -0.55 8.34 8.49 2qh5A1 PHE 191 HA 0.08 0.19 0.52 -0.75 4.62 4.66 2qh5A1 PHE 191 HB2 0.12 0.08 0.05 -0.04 3.15 3.36 2qh5A1 PHE 191 HB3 0.12 0.07 0.35 -0.04 3.06 3.56 2qh5A1 PHE 191 HD2 0.05 0.01 -0.18 -0.04 7.28 7.12 2qh5A1 PHE 191 HE2 -0.30 -0.02 -0.17 -0.04 7.38 6.84 2qh5A1 PHE 191 HZ -0.29 -0.07 -0.16 -0.04 7.32 6.76 2qh5A1 GLN 192 H 0.20 0.24 0.18 -0.55 8.47 8.54 2qh5A1 GLN 192 HA 0.12 0.20 0.79 -0.75 4.36 4.72 2qh5A1 GLN 192 HB2 0.08 0.13 0.10 -0.04 2.15 2.42 2qh5A1 GLN 192 HB3 0.08 -0.19 0.12 -0.04 2.02 1.99 2qh5A1 GLN 192 HG2 0.06 0.09 0.13 -0.04 2.40 2.64 2qh5A1 GLN 192 HG3 0.05 0.20 -0.11 -0.04 2.39 2.49 2qh5A1 GLN 192 HE21 0.01 -0.05 0.01 -0.04 6.97 6.91 2qh5A1 GLN 192 HE22 0.02 0.16 0.06 -0.04 7.69 7.89 2qh5A1 ALA 193 H 0.09 0.69 0.25 -0.55 8.40 8.89 2qh5A1 ALA 193 HA 0.12 -0.02 0.33 -0.75 4.34 4.02 2qh5A1 ALA 193 HB3 0.05 0.06 0.04 -0.04 1.41 1.51 2qh5A1 GLY 194 H 0.05 0.70 0.12 -0.55 8.43 8.75 2qh5A1 GLY 194 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 2qh5A1 GLY 194 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 2qh5A1 VAL 195 H 0.04 0.16 -0.19 -0.55 8.24 7.70 2qh5A1 VAL 195 HA -0.03 0.06 0.54 -0.75 4.13 3.95 2qh5A1 VAL 195 HB -0.02 0.05 0.07 -0.04 2.12 2.19 2qh5A1 VAL 195 HG13 0.04 0.02 0.05 -0.04 0.97 1.04 2qh5A1 VAL 195 HG23 0.03 0.03 -0.25 -0.04 0.95 0.71 2qh5A1 PHE 196 H 0.09 0.59 -0.22 -0.55 8.34 8.25 2qh5A1 PHE 196 HA -0.32 -0.00 0.44 -0.75 4.62 3.98 2qh5A1 PHE 196 HB2 -0.80 0.01 -0.02 -0.04 3.15 2.30 2qh5A1 PHE 196 HB3 -0.24 0.20 0.09 -0.04 3.06 3.08 2qh5A1 PHE 196 HD2 -0.73 0.07 -0.17 -0.04 7.28 6.41 2qh5A1 PHE 196 HE2 -0.26 -0.05 -0.15 -0.04 7.38 6.87 2qh5A1 PHE 196 HZ -0.15 -0.04 -0.10 -0.04 7.32 6.98 2qh5A1 LEU 197 H 0.03 0.63 -0.14 -0.55 8.37 8.35 2qh5A1 LEU 197 HA -0.27 -0.02 0.41 -0.75 4.35 3.72 2qh5A1 LEU 197 HB2 -0.03 0.10 0.08 -0.04 1.64 1.75 2qh5A1 LEU 197 HB3 -0.06 -0.05 0.02 -0.04 1.64 1.51 2qh5A1 LEU 197 HG 0.18 0.13 -0.01 -0.04 1.64 1.90 2qh5A1 LEU 197 HD13 -0.01 -0.01 -0.25 -0.04 0.93 0.62 2qh5A1 LEU 197 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2qh5A1 ASP 198 H -0.10 0.41 -0.30 -0.55 8.40 7.86 2qh5A1 ASP 198 HA -0.10 0.04 0.57 -0.75 4.63 4.40 2qh5A1 ASP 198 HB2 -0.07 0.07 0.21 -0.04 2.71 2.88 2qh5A1 ASP 198 HB3 -0.07 -0.04 0.01 -0.04 2.70 2.56 2qh5A1 GLU 199 H -0.17 0.69 -0.05 -0.55 8.60 8.52 2qh5A1 GLU 199 HA -0.05 0.03 0.48 -0.75 4.29 4.00 2qh5A1 GLU 199 HB2 -0.25 0.13 0.17 -0.04 2.09 2.09 2qh5A1 GLU 199 HB3 -0.11 -0.09 -0.02 -0.04 1.99 1.73 2qh5A1 GLU 199 HG2 -0.05 0.12 0.06 -0.04 2.34 2.43 2qh5A1 GLU 199 HG3 -0.04 -0.04 -0.01 -0.04 2.34 2.21 2qh5A1 LEU 200 H -0.42 0.54 -0.23 -0.55 8.37 7.71 2qh5A1 LEU 200 HA -0.23 -0.01 0.44 -0.75 4.35 3.79 2qh5A1 LEU 200 HB2 -0.79 0.13 0.06 -0.04 1.64 1.00 2qh5A1 LEU 200 HB3 -0.31 0.10 0.01 -0.04 1.64 1.39 2qh5A1 LEU 200 HG -0.16 0.01 -0.07 -0.04 1.64 1.38 2qh5A1 LEU 200 HD13 -0.21 -0.02 -0.07 -0.04 0.93 0.59 2qh5A1 LEU 200 HD23 -0.16 -0.00 -0.09 -0.04 0.89 0.59 2qh5A1 LYS 201 H -0.17 0.44 -0.33 -0.55 8.42 7.81 2qh5A1 LYS 201 HA -0.10 -0.05 0.35 -0.75 4.32 3.77 2qh5A1 LYS 201 HB2 -0.10 0.15 0.20 -0.04 1.87 2.08 2qh5A1 LYS 201 HB3 -0.10 0.10 0.13 -0.04 1.79 1.88 2qh5A1 LYS 201 HG2 -0.07 -0.00 -0.07 -0.04 1.46 1.27 2qh5A1 LYS 201 HG3 -0.07 -0.06 0.06 -0.04 1.46 1.35 2qh5A1 LYS 201 HD2 -0.06 0.01 0.00 -0.04 1.69 1.60 2qh5A1 LYS 201 HD3 -0.06 0.01 0.01 -0.04 1.68 1.59 2qh5A1 LYS 201 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2qh5A1 LYS 201 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2qh5A1 LYS 202 H -0.15 0.46 -0.18 -0.55 8.42 8.00 2qh5A1 LYS 202 HA -0.19 -0.00 0.39 -0.75 4.32 3.77 2qh5A1 LYS 202 HB2 -0.29 0.09 0.18 -0.04 1.87 1.81 2qh5A1 LYS 202 HB3 -0.72 -0.02 -0.02 -0.04 1.79 0.99 2qh5A1 LYS 202 HG2 -0.15 -0.04 0.05 -0.04 1.46 1.27 2qh5A1 LYS 202 HG3 -0.13 0.08 0.04 -0.04 1.46 1.41 2qh5A1 LYS 202 HD2 -0.20 0.00 0.02 -0.04 1.69 1.47 2qh5A1 LYS 202 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.53 2qh5A1 LYS 202 HE2 -0.01 0.00 0.03 -0.04 2.99 2.96 2qh5A1 LYS 202 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2qh5A1 HIS 203 H -0.10 0.29 -0.24 -0.55 8.41 7.81 2qh5A1 HIS 203 HA -0.06 0.16 0.64 -0.75 4.63 4.62 2qh5A1 HIS 203 HB2 -0.13 0.05 0.10 -0.04 3.26 3.24 2qh5A1 HIS 203 HB3 -0.09 0.02 0.06 -0.04 3.20 3.15 2qh5A1 HIS 203 HD2 -0.11 0.08 0.06 -0.04 6.97 6.96 2qh5A1 HIS 203 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.71 2qh5A1 ALA 204 H -0.05 0.47 0.03 -0.55 8.40 8.30 2qh5A1 ALA 204 HA -0.02 0.16 0.72 -0.75 4.34 4.44 2qh5A1 ALA 204 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 2qh5A1 PRO 205 HA -0.06 0.10 0.38 -0.51 4.44 4.35 2qh5A1 PRO 205 HB2 -0.04 -0.06 -0.01 -0.04 2.28 2.13 2qh5A1 PRO 205 HB3 -0.05 0.27 0.16 -0.04 2.02 2.35 2qh5A1 PRO 205 HG2 -0.03 -0.10 0.06 -0.04 2.03 1.93 2qh5A1 PRO 205 HG3 -0.04 0.12 0.04 -0.04 2.03 2.11 2qh5A1 PRO 205 HD2 -0.03 0.10 -0.04 -0.04 3.68 3.67 2qh5A1 PRO 205 HD3 -0.05 0.32 -0.35 -0.04 3.65 3.52 2qh5A1 THR 206 H -0.02 0.20 -0.20 -0.55 8.28 7.72 2qh5A1 THR 206 HA -0.01 0.12 0.53 -0.75 4.39 4.27 2qh5A1 THR 206 HB -0.00 0.02 0.10 -0.04 4.32 4.39 2qh5A1 THR 206 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 2qh5A1 ILE 207 H -0.02 0.33 -0.33 -0.55 8.25 7.68 2qh5A1 ILE 207 HA 0.00 0.09 0.70 -0.75 4.18 4.22 2qh5A1 ILE 207 HB -0.03 0.22 0.10 -0.04 1.89 2.14 2qh5A1 ILE 207 HG12 0.00 -0.01 -0.12 -0.04 1.49 1.32 2qh5A1 ILE 207 HG13 -0.01 0.03 -0.03 -0.04 1.21 1.15 2qh5A1 ILE 207 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 2qh5A1 ILE 207 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 2qh5A1 LEU 208 H -0.04 0.46 -0.06 -0.55 8.37 8.18 2qh5A1 LEU 208 HA -0.03 0.04 0.49 -0.75 4.35 4.11 2qh5A1 LEU 208 HB2 -0.09 -0.01 -0.08 -0.04 1.64 1.42 2qh5A1 LEU 208 HB3 -0.06 0.15 0.04 -0.04 1.64 1.74 2qh5A1 LEU 208 HG -0.04 -0.02 -0.24 -0.04 1.64 1.29 2qh5A1 LEU 208 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.81 2qh5A1 LEU 208 HD23 -0.08 0.02 -0.03 -0.04 0.89 0.76 2qh5A1 LYS 209 H -0.02 0.41 -0.16 -0.55 8.42 8.09 2qh5A1 LYS 209 HA -0.01 0.06 0.38 -0.75 4.32 4.01 2qh5A1 LYS 209 HB2 -0.01 0.24 0.21 -0.04 1.87 2.27 2qh5A1 LYS 209 HB3 -0.00 0.03 0.09 -0.04 1.79 1.87 2qh5A1 LYS 209 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.40 2qh5A1 LYS 209 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.33 2qh5A1 LYS 209 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2qh5A1 LYS 209 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 2qh5A1 LYS 209 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2qh5A1 LYS 209 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2qh5A1 GLY 210 H 0.01 0.37 -0.31 -0.55 8.43 7.95 2qh5A1 GLY 210 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 2qh5A1 GLY 210 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 2qh5A1 CYS 211 H 0.02 0.43 -0.35 -0.55 8.50 8.06 2qh5A1 CYS 211 HA 0.06 0.00 0.55 -0.75 4.58 4.44 2qh5A1 CYS 211 HB2 0.02 0.15 0.11 -0.04 2.97 3.21 2qh5A1 CYS 211 HB3 0.05 -0.01 -0.12 -0.04 2.97 2.84 2qh5A1 GLU 212 H 0.02 0.53 -0.20 -0.55 8.60 8.41 2qh5A1 GLU 212 HA 0.04 0.04 0.41 -0.75 4.29 4.02 2qh5A1 GLU 212 HB2 0.01 0.14 0.20 -0.04 2.09 2.40 2qh5A1 GLU 212 HB3 0.03 -0.05 -0.03 -0.04 1.99 1.90 2qh5A1 GLU 212 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 2qh5A1 GLU 212 HG3 -0.03 0.08 0.02 -0.04 2.34 2.36 2qh5A1 ARG 213 H 0.05 0.42 -0.15 -0.55 8.46 8.23 2qh5A1 ARG 213 HA 0.06 0.11 0.64 -0.75 4.34 4.40 2qh5A1 ARG 213 HB2 0.03 -0.04 0.02 -0.04 1.90 1.87 2qh5A1 ARG 213 HB3 0.03 -0.00 0.05 -0.04 1.80 1.84 2qh5A1 ARG 213 HG2 0.03 0.18 0.07 -0.04 1.67 1.91 2qh5A1 ARG 213 HG3 0.04 0.14 0.04 -0.04 1.67 1.85 2qh5A1 ARG 213 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 2qh5A1 ARG 213 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 2qh5A1 ALA 214 H 0.07 0.40 -0.22 -0.55 8.40 8.10 2qh5A1 ALA 214 HA 0.04 -0.01 0.51 -0.75 4.34 4.13 2qh5A1 ALA 214 HB3 0.06 0.02 0.05 -0.04 1.41 1.51 2qh5A1 PHE 215 H 0.22 0.68 -0.13 -0.55 8.34 8.56 2qh5A1 PHE 215 HA 0.02 -0.05 0.35 -0.75 4.62 4.18 2qh5A1 PHE 215 HB2 0.02 0.03 0.09 -0.04 3.15 3.24 2qh5A1 PHE 215 HB3 0.02 0.17 0.06 -0.04 3.06 3.27 2qh5A1 PHE 215 HD2 0.02 -0.01 -0.12 -0.04 7.28 7.13 2qh5A1 PHE 215 HE2 0.02 -0.03 -0.13 -0.04 7.38 7.20 2qh5A1 PHE 215 HZ 0.02 0.01 -0.07 -0.04 7.32 7.25 2qh5A1 GLU 216 H 0.10 0.20 -0.86 -0.55 8.60 7.49 2qh5A1 GLU 216 HA 0.01 0.06 0.36 -0.75 4.29 3.96 2qh5A1 GLU 216 HB2 0.04 0.28 0.16 -0.04 2.09 2.53 2qh5A1 GLU 216 HB3 0.02 -0.07 0.04 -0.04 1.99 1.93 2qh5A1 GLU 216 HG2 0.12 0.28 0.12 -0.04 2.34 2.82 2qh5A1 GLU 216 HG3 0.06 -0.08 0.05 -0.04 2.34 2.33 2qh5A1 SER 217 H -0.03 0.40 -0.27 -0.55 8.46 8.01 2qh5A1 SER 217 HA -0.04 0.15 0.65 -0.75 4.49 4.50 2qh5A1 SER 217 HB2 -0.01 -0.11 0.19 -0.04 3.95 3.97 2qh5A1 SER 217 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 2qh5A1 LEU 218 H -0.19 0.35 -0.48 -0.55 8.37 7.50 2qh5A1 LEU 218 HA -0.10 0.04 0.59 -0.75 4.35 4.13 2qh5A1 LEU 218 HB2 -0.32 -0.01 0.07 -0.04 1.64 1.34 2qh5A1 LEU 218 HB3 -0.42 0.09 0.07 -0.04 1.64 1.34 2qh5A1 LEU 218 HG -0.12 -0.03 -0.02 -0.04 1.64 1.43 2qh5A1 LEU 218 HD13 -0.21 -0.01 -0.08 -0.04 0.93 0.58 2qh5A1 LEU 218 HD23 -0.19 -0.01 -0.19 -0.04 0.89 0.46 2qh5A1 GLU 219 H -0.08 0.42 0.38 -0.55 8.60 8.78 2qh5A1 GLU 219 HA -0.05 0.18 0.79 -0.75 4.29 4.46 2qh5A1 GLU 219 HB2 -0.03 -0.09 -0.00 -0.04 2.09 1.93 2qh5A1 GLU 219 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.03 2qh5A1 GLU 219 HG2 -0.03 0.22 -0.31 -0.04 2.34 2.17 2qh5A1 GLU 219 HG3 -0.03 0.06 -0.19 -0.04 2.34 2.14 2qh5A1 ASN 220 H -0.03 0.17 0.19 -0.55 8.53 8.32 2qh5A1 ASN 220 HA -0.19 0.27 1.06 -0.75 4.76 5.15 2qh5A1 ASN 220 HB2 0.01 -0.05 0.11 -0.04 2.88 2.91 2qh5A1 ASN 220 HB3 -0.62 0.01 0.04 -0.04 2.79 2.18 2qh5A1 ASN 220 HD21 -0.09 -0.04 -0.08 -0.04 7.03 6.78 2qh5A1 ASN 220 HD22 -0.19 0.48 0.38 -0.04 7.74 8.37 2qh5A1 ALA 221 H -0.36 0.33 0.12 -0.55 8.40 7.94 2qh5A1 ALA 221 HA -0.43 0.09 0.90 -0.75 4.34 4.14 2qh5A1 ALA 221 HB3 -0.84 -0.00 0.02 -0.04 1.41 0.55 2qh5A1 TYR 222 H -0.02 0.12 0.05 -0.55 8.29 7.89 2qh5A1 TYR 222 HA -0.12 0.18 0.48 -0.75 4.56 4.34 2qh5A1 TYR 222 HB2 -0.01 -0.06 0.06 -0.04 3.06 3.01 2qh5A1 TYR 222 HB3 -0.01 0.04 0.02 -0.04 2.98 2.98 2qh5A1 TYR 222 HD2 -0.02 0.04 -0.01 -0.04 7.15 7.11 2qh5A1 TYR 222 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.81 2qh5A1 PHE 223 H -0.15 -0.08 -0.08 -0.55 8.34 7.48 2qh5A1 PHE 223 HA -0.03 0.06 0.61 -0.75 4.62 4.50 2qh5A1 PHE 223 HB2 -0.24 -0.08 0.11 -0.04 3.15 2.90 2qh5A1 PHE 223 HB3 -0.13 0.03 0.09 -0.04 3.06 3.02 2qh5A1 PHE 223 HD2 -0.80 -0.01 -0.07 -0.04 7.28 6.36 2qh5A1 PHE 223 HE2 -0.45 0.03 -0.02 -0.04 7.38 6.91 2qh5A1 PHE 223 HZ -0.16 0.01 -0.04 -0.04 7.32 7.09 2qh5A1 PHE 224 H 0.20 0.10 0.09 -0.55 8.34 8.18 2qh5A1 PHE 224 HA 0.21 -0.02 0.30 -0.75 4.62 4.36 2qh5A1 PHE 224 HB2 -0.12 0.43 0.30 -0.04 3.15 3.72 2qh5A1 PHE 224 HB3 0.14 -0.08 0.18 -0.04 3.06 3.26 2qh5A1 PHE 224 HD2 -0.06 0.06 -0.02 -0.04 7.28 7.22 2qh5A1 PHE 224 HE2 0.10 -0.02 -0.06 -0.04 7.38 7.36 2qh5A1 PHE 224 HZ 0.36 -0.02 -0.06 -0.04 7.32 7.57 2qh5A1 GLU 225 H 0.15 -0.08 -0.26 -0.55 8.60 7.86 2qh5A1 GLU 225 HA 0.11 0.03 0.35 -0.75 4.29 4.03 2qh5A1 GLU 225 HB2 0.12 0.13 0.12 -0.04 2.09 2.42 2qh5A1 GLU 225 HB3 0.09 0.01 0.02 -0.04 1.99 2.07 2qh5A1 GLU 225 HG2 0.13 -0.11 -0.21 -0.04 2.34 2.11 2qh5A1 GLU 225 HG3 0.09 0.02 -0.04 -0.04 2.34 2.37 2qh5A1 LYS 226 H 0.13 0.43 -0.12 -0.55 8.42 8.31 2qh5A1 LYS 226 HA 0.09 0.01 0.59 -0.75 4.32 4.26 2qh5A1 LYS 226 HB2 0.13 -0.04 -0.00 -0.04 1.87 1.92 2qh5A1 LYS 226 HB3 0.14 0.10 -0.09 -0.04 1.79 1.89 2qh5A1 LYS 226 HG2 0.10 -0.03 0.05 -0.04 1.46 1.54 2qh5A1 LYS 226 HG3 0.12 -0.07 -0.01 -0.04 1.46 1.46 2qh5A1 LYS 226 HD2 0.21 0.10 0.02 -0.04 1.69 1.98 2qh5A1 LYS 226 HD3 0.12 -0.00 0.12 -0.04 1.68 1.87 2qh5A1 LYS 226 HE2 0.10 -0.03 0.01 -0.04 2.99 3.03 2qh5A1 LYS 226 HE3 0.15 -0.06 -0.01 -0.04 2.99 3.02 2qh5A1 LYS 227 H 0.04 0.10 0.20 -0.55 8.42 8.20 2qh5A1 LYS 227 HA -0.39 0.09 0.64 -0.75 4.32 3.91 2qh5A1 LYS 227 HB2 -0.03 0.01 0.13 -0.04 1.87 1.93 2qh5A1 LYS 227 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.88 2qh5A1 LYS 227 HG2 -0.25 0.03 -0.33 -0.04 1.46 0.88 2qh5A1 LYS 227 HG3 -0.94 -0.06 -0.02 -0.04 1.46 0.41 2qh5A1 LYS 227 HD2 0.18 -0.01 -0.01 -0.04 1.69 1.80 2qh5A1 LYS 227 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.61 2qh5A1 LYS 227 HE2 -0.07 0.02 -0.11 -0.04 2.99 2.79 2qh5A1 LYS 227 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.92 2qh5A1 ILE 228 H -0.39 0.17 0.19 -0.55 8.25 7.68 2qh5A1 ILE 228 HA -0.06 0.11 0.82 -0.75 4.18 4.29 2qh5A1 ILE 228 HB -0.31 0.28 0.11 -0.04 1.89 1.93 2qh5A1 ILE 228 HG12 -0.90 -0.05 -0.07 -0.04 1.49 0.42 2qh5A1 ILE 228 HG13 -0.33 -0.09 -0.02 -0.04 1.21 0.73 2qh5A1 ILE 228 HG23 -0.24 -0.05 -0.20 -0.04 0.93 0.40 2qh5A1 ILE 228 HD13 -0.09 0.12 -0.29 -0.04 0.88 0.57 2qh5A1 ALA 229 H -0.05 0.46 0.30 -0.55 8.40 8.57 2qh5A1 ALA 229 HA -0.12 0.31 0.66 -0.75 4.34 4.43 2qh5A1 ALA 229 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 2qh5A1 ARG 230 H -0.07 0.49 0.28 -0.55 8.46 8.61 2qh5A1 ARG 230 HA -0.02 0.16 0.23 -0.75 4.34 3.96 2qh5A1 ARG 230 HB2 -0.02 0.00 0.09 -0.04 1.90 1.93 2qh5A1 ARG 230 HB3 -0.04 -0.04 0.27 -0.04 1.80 1.95 2qh5A1 ARG 230 HG2 -0.06 -0.03 -0.10 -0.04 1.67 1.44 2qh5A1 ARG 230 HG3 -0.06 0.02 -0.07 -0.04 1.67 1.51 2qh5A1 ARG 230 HD2 -0.00 0.01 -0.12 -0.04 3.22 3.06 2qh5A1 ARG 230 HD3 -0.02 0.00 -0.26 -0.04 3.22 2.91 2qh5A1 LEU 231 H -0.00 0.26 0.20 -0.55 8.37 8.28 2qh5A1 LEU 231 HA -0.02 0.27 0.93 -0.75 4.35 4.77 2qh5A1 LEU 231 HB2 0.02 -0.08 0.01 -0.04 1.64 1.54 2qh5A1 LEU 231 HB3 0.01 0.06 -0.01 -0.04 1.64 1.66 2qh5A1 LEU 231 HG -0.00 0.04 -0.29 -0.04 1.64 1.35 2qh5A1 LEU 231 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.84 2qh5A1 LEU 231 HD23 0.05 0.08 -0.27 -0.04 0.89 0.70 2qh5A1 SER 232 H -0.01 0.30 0.14 -0.55 8.46 8.34 2qh5A1 SER 232 HA 0.00 0.08 0.44 -0.75 4.49 4.26 2qh5A1 SER 232 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 2qh5A1 SER 232 HB3 -0.00 0.21 0.17 -0.04 3.93 4.28 2qh5A1 GLU 233 H 0.01 0.21 0.21 -0.55 8.60 8.48 2qh5A1 GLU 233 HA 0.01 0.03 0.48 -0.75 4.29 4.06 2qh5A1 GLU 233 HB2 0.01 0.02 0.16 -0.04 2.09 2.23 2qh5A1 GLU 233 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 2qh5A1 GLU 233 HG2 0.01 0.04 -0.08 -0.04 2.34 2.26 2qh5A1 GLU 233 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 2qh5A1 LYS 234 H 0.01 0.05 -0.20 -0.55 8.42 7.72 2qh5A1 LYS 234 HA 0.01 0.11 0.41 -0.75 4.32 4.10 2qh5A1 LYS 234 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2qh5A1 LYS 234 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 2qh5A1 LYS 234 HG2 0.01 0.05 -0.08 -0.04 1.46 1.40 2qh5A1 LYS 234 HG3 0.01 0.02 -0.15 -0.04 1.46 1.31 2qh5A1 LYS 234 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2qh5A1 LYS 234 HD3 0.01 0.05 -0.02 -0.04 1.68 1.67 2qh5A1 LYS 234 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2qh5A1 LYS 234 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 2qh5A1 SER 235 H 0.01 0.09 -0.23 -0.55 8.46 7.79 2qh5A1 SER 235 HA 0.02 0.11 0.34 -0.75 4.49 4.20 2qh5A1 SER 235 HB2 0.02 0.04 0.02 -0.04 3.95 3.99 2qh5A1 SER 235 HB3 0.02 0.04 0.09 -0.04 3.93 4.05 2qh5A1 MET 236 H 0.02 0.28 -0.33 -0.55 8.47 7.89 2qh5A1 MET 236 HA 0.03 0.12 0.42 -0.75 4.52 4.34 2qh5A1 MET 236 HB2 0.02 0.00 0.02 -0.04 2.15 2.15 2qh5A1 MET 236 HB3 0.03 -0.06 -0.02 -0.04 2.03 1.93 2qh5A1 MET 236 HG2 0.03 0.02 -0.17 -0.04 2.63 2.47 2qh5A1 MET 236 HG3 0.02 0.14 -0.11 -0.04 2.56 2.57 2qh5A1 MET 236 HE3 0.04 -0.01 -0.09 -0.04 2.10 2.01 2qh5A1 GLN 237 H 0.02 0.27 -0.38 -0.55 8.47 7.83 2qh5A1 GLN 237 HA 0.02 -0.01 0.35 -0.75 4.36 3.96 2qh5A1 GLN 237 HB2 0.01 0.18 0.20 -0.04 2.15 2.50 2qh5A1 GLN 237 HB3 0.01 -0.01 -0.05 -0.04 2.02 1.94 2qh5A1 GLN 237 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 2qh5A1 GLN 237 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 2qh5A1 GLN 237 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.86 2qh5A1 GLN 237 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2qh5A1 ASP 238 H 0.02 0.23 -0.19 -0.55 8.40 7.91 2qh5A1 ASP 238 HA 0.01 0.08 0.31 -0.75 4.63 4.28 2qh5A1 ASP 238 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 2qh5A1 ASP 238 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 2qh5A1 LEU 239 H 0.02 0.19 -0.75 -0.55 8.37 7.28 2qh5A1 LEU 239 HA 0.02 -0.01 0.47 -0.75 4.35 4.08 2qh5A1 LEU 239 HB2 0.03 0.22 0.05 -0.04 1.64 1.90 2qh5A1 LEU 239 HB3 0.03 -0.02 -0.15 -0.04 1.64 1.46 2qh5A1 LEU 239 HG 0.03 -0.04 -0.07 -0.04 1.64 1.52 2qh5A1 LEU 239 HD13 0.03 0.11 -0.12 -0.04 0.93 0.91 2qh5A1 LEU 239 HD23 0.04 -0.04 -0.07 -0.04 0.89 0.78 2qh5A1 GLU 240 H 0.02 0.09 0.15 -0.55 8.60 8.31 2qh5A1 GLU 240 HA 0.02 0.09 0.56 -0.75 4.29 4.21 2qh5A1 GLU 240 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 2qh5A1 GLU 240 HB3 0.01 -0.07 0.06 -0.04 1.99 1.96 2qh5A1 GLU 240 HG2 0.02 0.02 -0.37 -0.04 2.34 1.96 2qh5A1 GLU 240 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 2qh5A1 ASP 241 H 0.02 0.17 0.16 -0.55 8.40 8.21 2qh5A1 ASP 241 HA 0.03 0.10 0.55 -0.75 4.63 4.56 2qh5A1 ASP 241 HB2 0.03 0.10 0.13 -0.04 2.71 2.92 2qh5A1 ASP 241 HB3 0.03 0.00 0.18 -0.04 2.70 2.87 2qh5A1 MET 242 H 0.04 0.40 0.17 -0.55 8.47 8.53 2qh5A1 MET 242 HA 0.03 0.10 0.67 -0.75 4.52 4.58 2qh5A1 MET 242 HB2 0.02 0.13 -0.38 -0.04 2.15 1.87 2qh5A1 MET 242 HB3 0.02 0.01 -0.13 -0.04 2.03 1.89 2qh5A1 MET 242 HG2 0.01 0.03 -0.19 -0.04 2.63 2.45 2qh5A1 MET 242 HG3 0.02 -0.07 0.05 -0.04 2.56 2.52 2qh5A1 MET 242 HE3 0.01 0.01 -0.07 -0.04 2.10 2.02 2qh5A1 SER 243 H 0.04 0.24 0.15 -0.55 8.46 8.35 2qh5A1 SER 243 HA 0.06 -0.08 0.54 -0.75 4.49 4.27 2qh5A1 SER 243 HB2 0.07 0.18 0.14 -0.04 3.95 4.29 2qh5A1 SER 243 HB3 0.06 -0.18 0.06 -0.04 3.93 3.83 2qh5A1 ILE 244 H 0.07 0.15 0.18 -0.55 8.25 8.10 2qh5A1 ILE 244 HA -0.01 0.17 0.45 -0.75 4.18 4.03 2qh5A1 ILE 244 HB 0.03 -0.01 -0.07 -0.04 1.89 1.79 2qh5A1 ILE 244 HG12 -0.16 0.11 -0.09 -0.04 1.49 1.31 2qh5A1 ILE 244 HG13 -0.21 -0.03 -0.09 -0.04 1.21 0.84 2qh5A1 ILE 244 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 2qh5A1 ILE 244 HD13 0.10 0.02 -0.01 -0.04 0.88 0.95 2qh5A1 ASP 245 H 0.05 0.03 -0.20 -0.55 8.40 7.74 2qh5A1 ASP 245 HA -0.32 0.10 0.32 -0.75 4.63 3.98 2qh5A1 ASP 245 HB2 0.12 0.02 -0.03 -0.04 2.71 2.77 2qh5A1 ASP 245 HB3 0.04 0.08 -0.03 -0.04 2.70 2.74 2qh5A1 ILE 246 H 0.01 -0.03 -0.31 -0.55 8.25 7.36 2qh5A1 ILE 246 HA 0.00 0.18 0.53 -0.75 4.18 4.14 2qh5A1 ILE 246 HB 0.02 -0.13 0.12 -0.04 1.89 1.86 2qh5A1 ILE 246 HG12 0.06 0.14 -0.01 -0.04 1.49 1.64 2qh5A1 ILE 246 HG13 0.07 -0.15 -0.08 -0.04 1.21 1.01 2qh5A1 ILE 246 HG23 0.02 0.04 -0.12 -0.04 0.93 0.84 2qh5A1 ILE 246 HD13 0.06 -0.01 0.02 -0.04 0.88 0.91 2qh5A1 ALA 247 H -0.03 0.44 -0.05 -0.55 8.40 8.21 2qh5A1 ALA 247 HA -0.03 0.10 0.27 -0.75 4.34 3.93 2qh5A1 ALA 247 HB3 -0.03 -0.04 -0.01 -0.04 1.41 1.30 2qh5A1 LEU 248 H -0.12 0.22 -0.28 -0.55 8.37 7.64 2qh5A1 LEU 248 HA -0.15 0.28 0.88 -0.75 4.35 4.61 2qh5A1 LEU 248 HB2 -0.17 -0.02 -0.26 -0.04 1.64 1.15 2qh5A1 LEU 248 HB3 -0.16 0.01 0.04 -0.04 1.64 1.48 2qh5A1 LEU 248 HG -0.18 -0.02 -0.29 -0.04 1.64 1.10 2qh5A1 LEU 248 HD13 -0.16 -0.01 -0.18 -0.04 0.93 0.55 2qh5A1 LEU 248 HD23 -0.37 -0.01 -0.12 -0.04 0.89 0.36 2qh5A1 MET 249 H -0.24 0.35 0.15 -0.55 8.47 8.18 2qh5A1 MET 249 HA -0.21 0.08 0.28 -0.75 4.52 3.92 2qh5A1 MET 249 HB2 -0.82 -0.01 0.10 -0.04 2.15 1.38 2qh5A1 MET 249 HB3 -0.74 0.02 0.03 -0.04 2.03 1.31 2qh5A1 MET 249 HG2 -0.29 0.05 -0.17 -0.04 2.63 2.17 2qh5A1 MET 249 HG3 -0.21 -0.07 -0.15 -0.04 2.56 2.09 2qh5A1 MET 249 HE3 -0.36 -0.01 -0.16 -0.04 2.10 1.53 2qh5A1 GLN 250 H -0.19 0.19 -0.32 -0.55 8.47 7.60 2qh5A1 GLN 250 HA 0.01 0.11 0.76 -0.75 4.36 4.49 2qh5A1 GLN 250 HB2 -0.04 0.10 0.08 -0.04 2.15 2.24 2qh5A1 GLN 250 HB3 0.02 0.01 0.17 -0.04 2.02 2.17 2qh5A1 GLN 250 HG2 0.21 0.13 -0.03 -0.04 2.40 2.67 2qh5A1 GLN 250 HG3 -0.00 0.13 -0.01 -0.04 2.39 2.46 2qh5A1 GLN 250 HE21 0.07 -0.03 0.04 -0.04 6.97 7.01 2qh5A1 GLN 250 HE22 0.03 0.11 0.06 -0.04 7.69 7.85 2qh5A1 GLN 251 H -0.23 0.26 -0.36 -0.55 8.47 7.60 2qh5A1 GLN 251 HA -0.24 0.21 0.93 -0.75 4.36 4.51 2qh5A1 GLN 251 HB2 -0.26 0.03 -0.05 -0.04 2.15 1.83 2qh5A1 GLN 251 HB3 -0.43 -0.03 0.02 -0.04 2.02 1.54 2qh5A1 GLN 251 HG2 -0.03 -0.03 0.01 -0.04 2.40 2.32 2qh5A1 GLN 251 HG3 -0.08 0.13 -0.24 -0.04 2.39 2.16 2qh5A1 GLN 251 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 2qh5A1 GLN 251 HE22 0.03 0.01 0.04 -0.04 7.69 7.73 2qh5A1 SER 252 H -0.32 0.19 0.11 -0.55 8.46 7.90 2qh5A1 SER 252 HA -0.55 0.07 0.57 -0.75 4.49 3.82 2qh5A1 SER 252 HB2 -0.22 0.07 0.03 -0.04 3.95 3.79 2qh5A1 SER 252 HB3 -0.13 0.00 0.03 -0.04 3.93 3.80 2qh5A1 HIS 253 H -0.01 0.16 0.21 -0.55 8.41 8.22 2qh5A1 HIS 253 HA 0.01 0.21 0.71 -0.75 4.63 4.81 2qh5A1 HIS 253 HB2 0.05 -0.02 0.10 -0.04 3.26 3.36 2qh5A1 HIS 253 HB3 0.04 0.00 0.17 -0.04 3.20 3.37 2qh5A1 HIS 253 HD2 0.14 -0.03 0.07 -0.04 6.97 7.10 2qh5A1 HIS 253 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 2qh5A1 LYS 254 H 0.07 0.00 -0.30 -0.55 8.42 7.64 2qh5A1 LYS 254 HA 0.25 0.26 0.71 -0.75 4.32 4.79 2qh5A1 LYS 254 HB2 0.08 -0.06 0.13 -0.04 1.87 1.98 2qh5A1 LYS 254 HB3 0.10 0.08 0.23 -0.04 1.79 2.16 2qh5A1 LYS 254 HG2 0.06 0.09 -0.14 -0.04 1.46 1.42 2qh5A1 LYS 254 HG3 0.10 -0.15 -0.08 -0.04 1.46 1.29 2qh5A1 LYS 254 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 2qh5A1 LYS 254 HD3 -0.07 0.22 0.07 -0.04 1.68 1.85 2qh5A1 LYS 254 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 2qh5A1 LYS 254 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 2qh5A1 ILE 255 H 0.11 0.28 -0.31 -0.55 8.25 7.78 2qh5A1 ILE 255 HA 0.12 0.34 0.91 -0.75 4.18 4.80 2qh5A1 ILE 255 HB 0.06 0.05 0.04 -0.04 1.89 2.00 2qh5A1 ILE 255 HG12 0.08 0.00 -0.12 -0.04 1.49 1.41 2qh5A1 ILE 255 HG13 0.04 -0.21 -0.27 -0.04 1.21 0.73 2qh5A1 ILE 255 HG23 0.12 -0.01 -0.18 -0.04 0.93 0.82 2qh5A1 ILE 255 HD13 0.01 -0.01 0.02 -0.04 0.88 0.85 2qh5A1 LYS 256 H -0.02 0.36 0.23 -0.55 8.42 8.45 2qh5A1 LYS 256 HA -0.18 0.26 0.93 -0.75 4.32 4.57 2qh5A1 LYS 256 HB2 -0.31 -0.06 -0.02 -0.04 1.87 1.44 2qh5A1 LYS 256 HB3 -0.32 0.06 0.11 -0.04 1.79 1.60 2qh5A1 LYS 256 HG2 -0.80 -0.05 -0.35 -0.04 1.46 0.21 2qh5A1 LYS 256 HG3 -1.17 -0.02 -0.09 -0.04 1.46 0.14 2qh5A1 LYS 256 HD2 -0.34 -0.00 -0.08 -0.04 1.69 1.22 2qh5A1 LYS 256 HD3 -0.27 0.09 0.11 -0.04 1.68 1.56 2qh5A1 LYS 256 HE2 -0.89 -0.00 -0.09 -0.04 2.99 1.98 2qh5A1 LYS 256 HE3 -0.26 -0.07 -0.08 -0.04 2.99 2.55 2qh5A1 MET 257 H -0.22 0.52 0.23 -0.55 8.47 8.45 2qh5A1 MET 257 HA -0.26 0.25 0.89 -0.75 4.52 4.65 2qh5A1 MET 257 HB2 -0.21 -0.02 -0.39 -0.04 2.15 1.49 2qh5A1 MET 257 HB3 -0.30 0.01 -0.38 -0.04 2.03 1.31 2qh5A1 MET 257 HG2 -0.35 -0.03 -0.20 -0.04 2.63 2.01 2qh5A1 MET 257 HG3 -0.23 -0.04 -0.35 -0.04 2.56 1.90 2qh5A1 MET 257 HE3 -1.06 0.01 -0.28 -0.04 2.10 0.74 2qh5A1 VAL 258 H -0.45 0.40 0.31 -0.55 8.24 7.95 2qh5A1 VAL 258 HA -0.27 0.20 0.71 -0.75 4.13 4.02 2qh5A1 VAL 258 HB -0.76 -0.03 0.08 -0.04 2.12 1.37 2qh5A1 VAL 258 HG13 -0.14 0.05 0.03 -0.04 0.97 0.87 2qh5A1 VAL 258 HG23 -0.36 0.01 -0.18 -0.04 0.95 0.38 2qh5A1 GLU 259 H -0.17 0.21 0.13 -0.55 8.60 8.21 2qh5A1 GLU 259 HA -0.19 0.04 0.58 -0.75 4.29 3.97 2qh5A1 GLU 259 HB2 -0.06 0.00 0.11 -0.04 2.09 2.10 2qh5A1 GLU 259 HB3 -0.01 -0.01 -0.05 -0.04 1.99 1.88 2qh5A1 GLU 259 HG2 -0.20 -0.04 -0.05 -0.04 2.34 2.02 2qh5A1 GLU 259 HG3 -0.24 0.07 0.03 -0.04 2.34 2.16 2qh5A1 LEU 260 H -0.07 0.94 0.38 -0.55 8.37 9.07 2qh5A1 LEU 260 HA 0.01 0.17 0.91 -0.75 4.35 4.69 2qh5A1 LEU 260 HB2 -0.17 0.12 0.08 -0.04 1.64 1.64 2qh5A1 LEU 260 HB3 -0.09 -0.14 0.05 -0.04 1.64 1.42 2qh5A1 LEU 260 HG 0.11 0.06 -0.14 -0.04 1.64 1.63 2qh5A1 LEU 260 HD13 -0.34 -0.01 -0.10 -0.04 0.93 0.44 2qh5A1 LEU 260 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.77 2qh5A1 ASN 261 H 0.02 0.33 -0.08 -0.55 8.53 8.26 2qh5A1 ASN 261 HA 0.03 0.12 0.90 -0.75 4.76 5.06 2qh5A1 ASN 261 HB2 0.02 0.02 0.23 -0.04 2.88 3.11 2qh5A1 ASN 261 HB3 0.02 0.02 0.12 -0.04 2.79 2.91 2qh5A1 ASN 261 HD21 -0.00 0.03 -0.05 -0.04 7.03 6.97 2qh5A1 ASN 261 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2qh5A1 ALA 262 H 0.08 0.15 -0.10 -0.55 8.40 7.97 2qh5A1 ALA 262 HA 0.05 0.19 0.85 -0.75 4.34 4.68 2qh5A1 ALA 262 HB3 0.10 0.06 -0.12 -0.04 1.41 1.40 2qh5A1 LYS 263 H 0.06 0.12 0.06 -0.55 8.42 8.12 2qh5A1 LYS 263 HA 0.06 0.09 0.34 -0.75 4.32 4.06 2qh5A1 LYS 263 HB2 0.01 -0.03 0.02 -0.04 1.87 1.83 2qh5A1 LYS 263 HB3 -0.01 0.05 0.26 -0.04 1.79 2.04 2qh5A1 LYS 263 HG2 0.02 0.05 0.04 -0.04 1.46 1.54 2qh5A1 LYS 263 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 2qh5A1 LYS 263 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2qh5A1 LYS 263 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2qh5A1 LYS 263 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 2qh5A1 LYS 263 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 2qh5A1 TRP 264 H 0.24 -0.01 0.03 -0.55 7.97 7.69 2qh5A1 TRP 264 HA -0.12 0.32 0.60 -0.75 4.62 4.67 2qh5A1 TRP 264 HB2 -0.10 -0.06 0.01 -0.04 3.23 3.04 2qh5A1 TRP 264 HB3 -0.09 -0.04 0.13 -0.04 3.23 3.19 2qh5A1 TRP 264 HD1 -0.33 -0.01 -0.09 -0.04 7.22 6.75 2qh5A1 TRP 264 HE1 -1.58 0.04 -0.04 -0.04 10.20 8.58 2qh5A1 TRP 264 HE3 -0.12 -0.04 -0.12 -0.04 7.59 7.27 2qh5A1 TRP 264 HZ2 0.05 0.16 0.01 -0.04 7.44 7.61 2qh5A1 TRP 264 HZ3 -0.45 -0.04 -0.09 -0.04 7.13 6.51 2qh5A1 TRP 264 HH2 -0.20 -0.02 -0.07 -0.04 7.19 6.85 2qh5A1 SER 265 H -0.62 0.56 0.42 -0.55 8.46 8.27 2qh5A1 SER 265 HA -0.50 0.14 0.95 -0.75 4.49 4.33 2qh5A1 SER 265 HB2 -0.31 0.00 0.13 -0.04 3.95 3.73 2qh5A1 SER 265 HB3 -0.26 -0.05 0.05 -0.04 3.93 3.63 2qh5A1 ASP 266 H -0.40 0.10 0.08 -0.55 8.40 7.63 2qh5A1 ASP 266 HA -0.30 0.34 0.68 -0.75 4.63 4.60 2qh5A1 ASP 266 HB2 -0.85 0.04 -0.20 -0.04 2.71 1.65 2qh5A1 ASP 266 HB3 0.01 -0.02 0.04 -0.04 2.70 2.70