============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 12 0.840 35.377 -16.203 -84.136 -99.200 -91.000 TYR 14 0.840 29.523 -21.303 -89.686 -99.200 -91.000 TYR 34 0.840 37.909 -5.862 -76.054 -99.200 -91.000 PHE 41 1.000 27.820 -9.279-101.956 -99.200 -91.000 TYR 70 0.840 24.290 6.402 -74.266 -99.200 -91.000 PHE 74 1.000 24.461 4.463 -79.118 -99.200 -91.000 PHE 81 1.000 23.812 5.527 -95.591 -99.200 -91.000 PHE 83 1.000 31.396 0.461 -94.913 -99.200 -91.000 PHE 92 1.000 27.382 -4.791 -76.400 -99.200 -91.000 TYR 108 0.840 21.955 -5.810 -64.258 -99.200 -91.000 PHE 139 1.000 11.889 -32.318 -78.020 -99.200 -91.000 PHE 143 1.000 19.301 -25.321 -78.080 -99.200 -91.000 TYR 173 0.840 7.716 -27.199 -84.090 -99.200 -91.000 TYR 181 0.840 8.095 -20.833 -99.406 -99.200 -91.000 PHE 189 1.000 5.957 -23.449 -94.884 -99.200 -91.000 TYR 194 0.840 -4.928 -23.741 -89.248 -99.200 -91.000 TYR 203 0.840 5.303 -18.167 -93.505 -99.200 -91.000 PHE 217 1.000 -2.367 -12.271-101.061 -99.200 -91.000 PHE 220 1.000 -6.844 -9.313 -94.330 -99.200 -91.000 HIS 221 0.900 -5.447 -14.553 -98.158 -99.200 -91.000 PHE 224 1.000 0.746 -21.468 -88.944 -99.200 -91.000 PHE 236 1.000 14.604 7.157 -90.817 -99.200 -91.000 TYR 249 0.840 6.297 -12.133 -83.455 -99.200 -91.000 HIS 293 0.900 25.433 -7.923 -71.281 -99.200 -91.000 PHE 294 1.000 18.753 -3.844 -78.164 -99.200 -91.000 PHE 301 1.000 14.382 -8.259 -78.887 -99.200 -91.000 PHE 303 1.000 8.580 -17.222 -79.874 -99.200 -91.000 HIS 304 0.900 14.922 -13.816 -76.319 -99.200 -91.000 HIS 309 0.900 26.228 -18.316 -78.765 -99.200 -91.000 PHE 317 1.000 30.687 -17.633 -73.319 -99.200 -91.000 PHE 321 1.000 26.474 -14.898 -73.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dfyO1 ARG 3 HA -0.00 -0.01 -0.10 -0.75 4.34 3.48 3dfyO1 ARG 3 HB2 -0.00 -0.05 -0.11 -0.04 1.90 1.70 3dfyO1 ARG 3 HB3 -0.00 0.05 -0.28 -0.04 1.80 1.53 3dfyO1 ARG 3 HG2 -0.00 -0.11 -0.09 -0.04 1.67 1.43 3dfyO1 ARG 3 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.58 3dfyO1 ARG 3 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 3dfyO1 ARG 3 HD3 -0.00 0.34 0.07 -0.04 3.22 3.58 3dfyO1 ILE 4 H -0.00 0.41 0.06 -0.55 8.25 8.17 3dfyO1 ILE 4 HA -0.01 0.10 0.60 -0.75 4.18 4.11 3dfyO1 ILE 4 HB -0.00 0.00 0.23 -0.04 1.89 2.08 3dfyO1 ILE 4 HG12 -0.01 -0.05 -0.06 -0.04 1.49 1.33 3dfyO1 ILE 4 HG13 0.00 0.14 0.06 -0.04 1.21 1.37 3dfyO1 ILE 4 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 3dfyO1 ILE 4 HD13 0.01 0.02 -0.07 -0.04 0.88 0.80 3dfyO1 VAL 5 H -0.02 0.82 0.50 -0.55 8.24 8.99 3dfyO1 VAL 5 HA -0.01 0.19 0.99 -0.75 4.13 4.55 3dfyO1 VAL 5 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 3dfyO1 VAL 5 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 3dfyO1 VAL 5 HG23 -0.01 0.05 -0.28 -0.04 0.95 0.67 3dfyO1 ASN 6 H -0.02 0.26 0.26 -0.55 8.53 8.49 3dfyO1 ASN 6 HA -0.01 0.11 0.49 -0.75 4.76 4.59 3dfyO1 ASN 6 HB2 -0.01 0.18 -0.19 -0.04 2.88 2.82 3dfyO1 ASN 6 HB3 -0.02 -0.06 -0.07 -0.04 2.79 2.60 3dfyO1 ASN 6 HD21 -0.01 0.00 -0.17 -0.04 7.03 6.82 3dfyO1 ASN 6 HD22 -0.01 -0.04 -0.19 -0.04 7.74 7.45 3dfyO1 VAL 7 H -0.02 0.27 0.19 -0.55 8.24 8.14 3dfyO1 VAL 7 HA -0.03 0.30 1.05 -0.75 4.13 4.70 3dfyO1 VAL 7 HB -0.02 -0.03 0.04 -0.04 2.12 2.07 3dfyO1 VAL 7 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 3dfyO1 VAL 7 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 3dfyO1 LYS 8 H -0.02 0.58 0.32 -0.55 8.42 8.74 3dfyO1 LYS 8 HA -0.00 0.15 1.00 -0.75 4.32 4.71 3dfyO1 LYS 8 HB2 -0.00 0.03 -0.19 -0.04 1.87 1.67 3dfyO1 LYS 8 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 3dfyO1 LYS 8 HG2 0.02 -0.01 -0.34 -0.04 1.46 1.09 3dfyO1 LYS 8 HG3 0.01 0.02 0.03 -0.04 1.46 1.47 3dfyO1 LYS 8 HD2 0.02 0.01 -0.06 -0.04 1.69 1.61 3dfyO1 LYS 8 HD3 0.01 0.01 -0.07 -0.04 1.68 1.60 3dfyO1 LYS 8 HE2 0.04 0.02 -0.08 -0.04 2.99 2.93 3dfyO1 LYS 8 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 3dfyO1 LEU 9 H 0.00 0.19 0.20 -0.55 8.37 8.21 3dfyO1 LEU 9 HA 0.02 0.32 0.97 -0.75 4.35 4.91 3dfyO1 LEU 9 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.74 3dfyO1 LEU 9 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.51 3dfyO1 LEU 9 HG 0.01 -0.02 -0.13 -0.04 1.64 1.46 3dfyO1 LEU 9 HD13 -0.01 0.01 -0.28 -0.04 0.93 0.61 3dfyO1 LEU 9 HD23 -0.03 -0.03 -0.10 -0.04 0.89 0.69 3dfyO1 SER 10 H 0.04 0.51 0.30 -0.55 8.46 8.77 3dfyO1 SER 10 HA 0.01 0.16 0.96 -0.75 4.49 4.88 3dfyO1 SER 10 HB2 0.04 -0.07 0.02 -0.04 3.95 3.90 3dfyO1 SER 10 HB3 0.02 0.07 -0.01 -0.04 3.93 3.96 3dfyO1 LEU 11 H 0.00 0.17 0.17 -0.55 8.37 8.17 3dfyO1 LEU 11 HA 0.02 0.18 0.71 -0.75 4.35 4.50 3dfyO1 LEU 11 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 3dfyO1 LEU 11 HB3 -0.01 0.01 0.19 -0.04 1.64 1.79 3dfyO1 LEU 11 HG -0.03 -0.02 -0.34 -0.04 1.64 1.21 3dfyO1 LEU 11 HD13 0.00 0.03 -0.07 -0.04 0.93 0.85 3dfyO1 LEU 11 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 3dfyO1 LYS 12 H 0.02 0.77 0.40 -0.55 8.42 9.06 3dfyO1 LYS 12 HA -0.13 0.18 0.97 -0.75 4.32 4.59 3dfyO1 LYS 12 HB2 0.14 -0.11 0.07 -0.04 1.87 1.93 3dfyO1 LYS 12 HB3 -0.17 0.03 -0.02 -0.04 1.79 1.59 3dfyO1 LYS 12 HG2 0.03 0.03 -0.32 -0.04 1.46 1.16 3dfyO1 LYS 12 HG3 0.08 -0.06 -0.07 -0.04 1.46 1.37 3dfyO1 LYS 12 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.58 3dfyO1 LYS 12 HD3 -0.06 0.24 0.01 -0.04 1.68 1.83 3dfyO1 LYS 12 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.93 3dfyO1 LYS 12 HE3 0.02 -0.04 -0.14 -0.04 2.99 2.79 3dfyO1 ARG 13 H -0.26 0.22 0.17 -0.55 8.46 8.04 3dfyO1 ARG 13 HA -0.10 0.22 1.03 -0.75 4.34 4.74 3dfyO1 ARG 13 HB2 -0.14 0.02 0.12 -0.04 1.90 1.86 3dfyO1 ARG 13 HB3 -0.08 0.03 -0.05 -0.04 1.80 1.65 3dfyO1 ARG 13 HG2 -0.03 -0.02 -0.07 -0.04 1.67 1.51 3dfyO1 ARG 13 HG3 -0.06 -0.05 -0.17 -0.04 1.67 1.35 3dfyO1 ARG 13 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.09 3dfyO1 ARG 13 HD3 -0.05 0.03 -0.03 -0.04 3.22 3.13 3dfyO1 TYR 14 H 0.02 0.52 0.34 -0.55 8.29 8.62 3dfyO1 TYR 14 HA -0.06 0.18 1.01 -0.75 4.56 4.94 3dfyO1 TYR 14 HB2 -0.14 0.01 0.14 -0.04 3.06 3.03 3dfyO1 TYR 14 HB3 -0.14 0.03 -0.00 -0.04 2.98 2.83 3dfyO1 TYR 14 HD2 -0.05 0.16 -0.02 -0.04 7.15 7.20 3dfyO1 TYR 14 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.71 3dfyO1 GLU 15 H 0.01 0.20 0.21 -0.55 8.60 8.48 3dfyO1 GLU 15 HA 0.03 0.11 0.81 -0.75 4.29 4.49 3dfyO1 GLU 15 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 3dfyO1 GLU 15 HB3 0.02 -0.04 0.19 -0.04 1.99 2.12 3dfyO1 GLU 15 HG2 0.05 0.32 -0.10 -0.04 2.34 2.57 3dfyO1 GLU 15 HG3 0.06 0.05 0.16 -0.04 2.34 2.57 3dfyO1 TYR 16 H 0.18 0.32 0.14 -0.55 8.29 8.39 3dfyO1 TYR 16 HA 0.03 0.15 0.47 -0.75 4.56 4.46 3dfyO1 TYR 16 HB2 0.02 0.05 0.10 -0.04 3.06 3.18 3dfyO1 TYR 16 HB3 0.01 0.06 -0.44 -0.04 2.98 2.58 3dfyO1 TYR 16 HD2 0.02 0.04 -0.33 -0.04 7.15 6.84 3dfyO1 TYR 16 HE2 0.02 0.03 -0.24 -0.04 6.85 6.62 3dfyO1 GLU 17 H 0.19 0.43 0.14 -0.55 8.60 8.81 3dfyO1 GLU 17 HA 0.06 0.12 0.31 -0.75 4.29 4.03 3dfyO1 GLU 17 HB2 0.06 0.13 -0.00 -0.04 2.09 2.24 3dfyO1 GLU 17 HB3 0.07 -0.03 0.10 -0.04 1.99 2.09 3dfyO1 GLU 17 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 3dfyO1 GLU 17 HG3 0.04 -0.04 0.04 -0.04 2.34 2.33 3dfyO1 SER 28 HA 0.06 0.00 0.31 -0.75 4.49 4.11 3dfyO1 SER 28 HB2 0.04 -0.00 0.02 -0.04 3.95 3.97 3dfyO1 SER 28 HB3 -0.00 0.00 0.06 -0.04 3.93 3.94 3dfyO1 GLU 29 H 0.26 0.36 0.23 -0.55 8.60 8.90 3dfyO1 GLU 29 HA 0.18 0.14 0.74 -0.75 4.29 4.60 3dfyO1 GLU 29 HB2 0.09 0.12 -0.19 -0.04 2.09 2.07 3dfyO1 GLU 29 HB3 0.09 -0.06 -0.05 -0.04 1.99 1.92 3dfyO1 GLU 29 HG2 0.05 -0.10 -0.20 -0.04 2.34 2.05 3dfyO1 GLU 29 HG3 0.03 0.05 -0.06 -0.04 2.34 2.32 3dfyO1 SER 30 H 0.03 0.62 0.31 -0.55 8.46 8.87 3dfyO1 SER 30 HA 0.14 0.13 0.97 -0.75 4.49 4.97 3dfyO1 SER 30 HB2 -0.11 0.04 -0.06 -0.04 3.95 3.78 3dfyO1 SER 30 HB3 -0.05 -0.02 0.16 -0.04 3.93 3.98 3dfyO1 ARG 31 H 0.08 0.19 0.11 -0.55 8.46 8.29 3dfyO1 ARG 31 HA 0.04 0.23 0.97 -0.75 4.34 4.83 3dfyO1 ARG 31 HB2 0.04 -0.07 0.19 -0.04 1.90 2.01 3dfyO1 ARG 31 HB3 0.02 0.03 0.02 -0.04 1.80 1.82 3dfyO1 ARG 31 HG2 0.01 0.04 -0.11 -0.04 1.67 1.57 3dfyO1 ARG 31 HG3 0.04 -0.03 -0.14 -0.04 1.67 1.50 3dfyO1 ARG 31 HD2 0.01 0.05 -0.05 -0.04 3.22 3.20 3dfyO1 ARG 31 HD3 0.01 -0.06 0.00 -0.04 3.22 3.13 3dfyO1 ASN 32 H 0.11 0.78 0.39 -0.55 8.53 9.26 3dfyO1 ASN 32 HA 0.07 0.19 1.09 -0.75 4.76 5.35 3dfyO1 ASN 32 HB2 0.18 0.00 0.02 -0.04 2.88 3.04 3dfyO1 ASN 32 HB3 0.07 0.02 0.02 -0.04 2.79 2.85 3dfyO1 ASN 32 HD21 -0.04 0.43 -0.07 -0.04 7.03 7.32 3dfyO1 ASN 32 HD22 0.02 -0.10 -0.07 -0.04 7.74 7.55 3dfyO1 VAL 33 H 0.06 0.59 0.33 -0.55 8.24 8.67 3dfyO1 VAL 33 HA 0.04 0.32 1.00 -0.75 4.13 4.74 3dfyO1 VAL 33 HB 0.05 -0.11 0.14 -0.04 2.12 2.16 3dfyO1 VAL 33 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 3dfyO1 VAL 33 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.79 3dfyO1 GLU 34 H 0.06 0.77 0.33 -0.55 8.60 9.21 3dfyO1 GLU 34 HA 0.08 0.07 0.91 -0.75 4.29 4.59 3dfyO1 GLU 34 HB2 0.09 -0.07 0.06 -0.04 2.09 2.13 3dfyO1 GLU 34 HB3 0.08 0.02 0.12 -0.04 1.99 2.17 3dfyO1 GLU 34 HG2 0.19 0.05 -0.21 -0.04 2.34 2.33 3dfyO1 GLU 34 HG3 0.12 0.08 0.08 -0.04 2.34 2.58 3dfyO1 VAL 35 H 0.09 0.66 0.33 -0.55 8.24 8.78 3dfyO1 VAL 35 HA 0.04 0.34 1.05 -0.75 4.13 4.80 3dfyO1 VAL 35 HB 0.06 -0.12 -0.04 -0.04 2.12 1.97 3dfyO1 VAL 35 HG13 0.01 0.00 -0.29 -0.04 0.97 0.65 3dfyO1 VAL 35 HG23 0.03 -0.00 -0.21 -0.04 0.95 0.72 3dfyO1 GLU 36 H 0.00 0.65 0.35 -0.55 8.60 9.05 3dfyO1 GLU 36 HA -0.33 0.29 1.13 -0.75 4.29 4.64 3dfyO1 GLU 36 HB2 0.13 -0.03 -0.06 -0.04 2.09 2.09 3dfyO1 GLU 36 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.02 3dfyO1 GLU 36 HG2 -0.23 0.02 -0.38 -0.04 2.34 1.72 3dfyO1 GLU 36 HG3 -0.74 0.02 -0.05 -0.04 2.34 1.53 3dfyO1 ILE 37 H -0.29 0.79 0.38 -0.55 8.25 8.58 3dfyO1 ILE 37 HA -0.08 0.27 1.13 -0.75 4.18 4.74 3dfyO1 ILE 37 HB -0.10 -0.03 0.08 -0.04 1.89 1.80 3dfyO1 ILE 37 HG12 -0.03 0.04 -0.06 -0.04 1.49 1.40 3dfyO1 ILE 37 HG13 -0.05 -0.09 -0.32 -0.04 1.21 0.71 3dfyO1 ILE 37 HG23 -0.04 0.00 -0.16 -0.04 0.93 0.69 3dfyO1 ILE 37 HD13 -0.00 -0.03 -0.18 -0.04 0.88 0.63 3dfyO1 VAL 38 H -0.06 0.64 0.35 -0.55 8.24 8.63 3dfyO1 VAL 38 HA -0.07 0.29 1.13 -0.75 4.13 4.73 3dfyO1 VAL 38 HB -0.03 -0.10 0.09 -0.04 2.12 2.04 3dfyO1 VAL 38 HG13 -0.02 0.05 -0.13 -0.04 0.97 0.84 3dfyO1 VAL 38 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.65 3dfyO1 LEU 39 H -0.03 0.79 0.27 -0.55 8.37 8.85 3dfyO1 LEU 39 HA -0.02 0.23 0.95 -0.75 4.35 4.75 3dfyO1 LEU 39 HB2 -0.02 0.09 0.16 -0.04 1.64 1.83 3dfyO1 LEU 39 HB3 -0.01 -0.14 0.09 -0.04 1.64 1.54 3dfyO1 LEU 39 HG -0.01 0.07 -0.11 -0.04 1.64 1.55 3dfyO1 LEU 39 HD13 -0.03 0.00 -0.26 -0.04 0.93 0.60 3dfyO1 LEU 39 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 3dfyO1 GLU 40 H -0.01 0.73 0.30 -0.55 8.60 9.07 3dfyO1 GLU 40 HA -0.01 0.06 0.38 -0.75 4.29 3.97 3dfyO1 GLU 40 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 3dfyO1 GLU 40 HB3 -0.00 0.04 0.09 -0.04 1.99 2.08 3dfyO1 GLU 40 HG2 -0.00 0.01 0.12 -0.04 2.34 2.42 3dfyO1 GLU 40 HG3 -0.00 -0.02 -0.17 -0.04 2.34 2.11 3dfyO1 SER 41 H -0.01 0.03 -0.36 -0.55 8.46 7.58 3dfyO1 SER 41 HA -0.00 0.16 0.52 -0.75 4.49 4.42 3dfyO1 SER 41 HB2 -0.00 0.06 0.13 -0.04 3.95 4.10 3dfyO1 SER 41 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 3dfyO1 GLY 42 H -0.01 0.62 -0.37 -0.55 8.43 8.12 3dfyO1 GLY 42 HA2 0.00 0.03 0.27 -0.51 4.01 3.80 3dfyO1 GLY 42 HA3 0.00 0.16 0.70 -0.51 4.01 4.36 3dfyO1 VAL 43 H -0.00 -0.04 -0.28 -0.55 8.24 7.37 3dfyO1 VAL 43 HA 0.01 0.12 0.48 -0.75 4.13 3.98 3dfyO1 VAL 43 HB -0.01 -0.12 0.05 -0.04 2.12 2.00 3dfyO1 VAL 43 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 3dfyO1 VAL 43 HG23 0.00 0.03 -0.06 -0.04 0.95 0.87 3dfyO1 LYS 44 H 0.01 0.21 0.24 -0.55 8.42 8.34 3dfyO1 LYS 44 HA -0.11 0.33 1.18 -0.75 4.32 4.96 3dfyO1 LYS 44 HB2 0.08 -0.04 0.11 -0.04 1.87 1.98 3dfyO1 LYS 44 HB3 -0.27 -0.02 0.01 -0.04 1.79 1.48 3dfyO1 LYS 44 HG2 -0.05 -0.02 -0.08 -0.04 1.46 1.27 3dfyO1 LYS 44 HG3 0.00 0.17 -0.25 -0.04 1.46 1.34 3dfyO1 LYS 44 HD2 0.11 -0.01 -0.02 -0.04 1.69 1.72 3dfyO1 LYS 44 HD3 0.08 -0.05 -0.07 -0.04 1.68 1.60 3dfyO1 LYS 44 HE2 0.01 -0.04 -0.08 -0.04 2.99 2.85 3dfyO1 LYS 44 HE3 0.03 0.11 -0.03 -0.04 2.99 3.05 3dfyO1 GLY 45 H -0.24 0.65 0.39 -0.55 8.43 8.69 3dfyO1 GLY 45 HA2 -0.04 0.16 0.90 -0.51 4.01 4.51 3dfyO1 GLY 45 HA3 -0.10 0.12 0.38 -0.51 4.01 3.89 3dfyO1 TYR 46 H 0.17 0.20 0.23 -0.55 8.29 8.33 3dfyO1 TYR 46 HA 0.05 0.41 1.27 -0.75 4.56 5.55 3dfyO1 TYR 46 HB2 0.06 -0.02 0.08 -0.04 3.06 3.14 3dfyO1 TYR 46 HB3 0.04 -0.01 0.02 -0.04 2.98 2.99 3dfyO1 TYR 46 HD2 0.03 0.02 -0.10 -0.04 7.15 7.06 3dfyO1 TYR 46 HE2 0.01 0.02 -0.11 -0.04 6.85 6.74 3dfyO1 GLY 47 H 0.17 0.66 0.44 -0.55 8.43 9.15 3dfyO1 GLY 47 HA2 0.18 0.15 0.76 -0.51 4.01 4.60 3dfyO1 GLY 47 HA3 0.16 0.14 0.42 -0.51 4.01 4.22 3dfyO1 GLU 48 H 0.01 0.23 0.18 -0.55 8.60 8.48 3dfyO1 GLU 48 HA 0.05 0.25 0.96 -0.75 4.29 4.79 3dfyO1 GLU 48 HB2 0.01 0.08 -0.25 -0.04 2.09 1.89 3dfyO1 GLU 48 HB3 -0.04 -0.12 -0.01 -0.04 1.99 1.78 3dfyO1 GLU 48 HG2 0.00 -0.02 -0.55 -0.04 2.34 1.74 3dfyO1 GLU 48 HG3 0.04 0.10 -0.19 -0.04 2.34 2.26 3dfyO1 ALA 49 H 0.04 0.86 0.29 -0.55 8.40 9.04 3dfyO1 ALA 49 HA 0.01 0.16 0.87 -0.75 4.34 4.63 3dfyO1 ALA 49 HB3 0.04 -0.02 -0.14 -0.04 1.41 1.26 3dfyO1 SER 50 H 0.01 0.19 0.03 -0.55 8.46 8.14 3dfyO1 SER 50 HA 0.04 0.27 0.80 -0.75 4.49 4.85 3dfyO1 SER 50 HB2 -0.01 0.00 -0.21 -0.04 3.95 3.69 3dfyO1 SER 50 HB3 0.00 -0.11 0.17 -0.04 3.93 3.95 3dfyO1 PRO 51 HA 0.04 0.04 0.40 -0.51 4.44 4.41 3dfyO1 PRO 51 HB2 0.07 0.01 -0.24 -0.04 2.28 2.07 3dfyO1 PRO 51 HB3 0.07 -0.00 -0.06 -0.04 2.02 1.99 3dfyO1 PRO 51 HG2 0.06 0.06 -0.05 -0.04 2.03 2.06 3dfyO1 PRO 51 HG3 0.06 0.01 -0.05 -0.04 2.03 2.01 3dfyO1 PRO 51 HD2 0.05 0.24 0.23 -0.04 3.68 4.16 3dfyO1 PRO 51 HD3 0.05 0.14 -0.16 -0.04 3.65 3.64 3dfyO1 SER 52 H 0.05 0.20 0.10 -0.55 8.46 8.27 3dfyO1 SER 52 HA 0.07 0.19 0.78 -0.75 4.49 4.77 3dfyO1 SER 52 HB2 0.03 0.17 -0.07 -0.04 3.95 4.04 3dfyO1 SER 52 HB3 0.02 0.01 0.10 -0.04 3.93 4.01 3dfyO1 PHE 53 H 0.19 0.21 0.15 -0.55 8.34 8.34 3dfyO1 PHE 53 HA -0.02 0.18 0.49 -0.75 4.62 4.51 3dfyO1 PHE 53 HB2 -0.01 0.06 0.15 -0.04 3.15 3.31 3dfyO1 PHE 53 HB3 -0.01 -0.07 0.16 -0.04 3.06 3.10 3dfyO1 PHE 53 HD2 -0.02 0.05 -0.18 -0.04 7.28 7.09 3dfyO1 PHE 53 HE2 -0.02 0.04 -0.04 -0.04 7.38 7.33 3dfyO1 PHE 53 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 3dfyO1 ARG 54 H 0.08 0.05 0.06 -0.55 8.46 8.09 3dfyO1 ARG 54 HA -0.20 0.17 0.40 -0.75 4.34 3.96 3dfyO1 ARG 54 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 3dfyO1 ARG 54 HB3 -0.00 -0.10 0.11 -0.04 1.80 1.77 3dfyO1 ARG 54 HG2 -0.05 0.01 -0.29 -0.04 1.67 1.30 3dfyO1 ARG 54 HG3 -0.05 0.05 0.01 -0.04 1.67 1.64 3dfyO1 ARG 54 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 3dfyO1 ARG 54 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.09 3dfyO1 VAL 55 H -0.03 -0.11 -0.27 -0.55 8.24 7.29 3dfyO1 VAL 55 HA -0.05 0.24 0.75 -0.75 4.13 4.32 3dfyO1 VAL 55 HB -0.01 -0.10 0.03 -0.04 2.12 2.00 3dfyO1 VAL 55 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 3dfyO1 VAL 55 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.81 3dfyO1 ASN 56 H -0.02 0.12 0.02 -0.55 8.53 8.10 3dfyO1 ASN 56 HA -0.03 0.29 0.94 -0.75 4.76 5.20 3dfyO1 ASN 56 HB2 -0.00 -0.14 0.19 -0.04 2.88 2.89 3dfyO1 ASN 56 HB3 -0.02 0.07 0.16 -0.04 2.79 2.96 3dfyO1 ASN 56 HD21 0.00 0.14 -0.16 -0.04 7.03 6.97 3dfyO1 ASN 56 HD22 0.01 -0.24 0.06 -0.04 7.74 7.53 3dfyO1 GLY 57 H -0.10 0.14 -0.07 -0.55 8.43 7.85 3dfyO1 GLY 57 HA2 -0.32 0.20 0.44 -0.51 4.01 3.82 3dfyO1 GLY 57 HA3 -0.13 0.09 0.53 -0.51 4.01 3.99 3dfyO1 GLU 58 H 0.03 0.17 -0.21 -0.55 8.60 8.04 3dfyO1 GLU 58 HA -0.03 0.23 0.52 -0.75 4.29 4.26 3dfyO1 GLU 58 HB2 0.06 -0.28 -0.11 -0.04 2.09 1.71 3dfyO1 GLU 58 HB3 0.04 -0.04 -0.06 -0.04 1.99 1.89 3dfyO1 GLU 58 HG2 -0.10 0.22 0.05 -0.04 2.34 2.46 3dfyO1 GLU 58 HG3 -0.04 0.16 -0.11 -0.04 2.34 2.31 3dfyO1 ARG 59 H 0.05 0.28 0.17 -0.55 8.46 8.40 3dfyO1 ARG 59 HA -0.00 0.18 0.78 -0.75 4.34 4.55 3dfyO1 ARG 59 HB2 0.02 -0.09 0.14 -0.04 1.90 1.93 3dfyO1 ARG 59 HB3 -0.04 -0.03 0.07 -0.04 1.80 1.76 3dfyO1 ARG 59 HG2 0.07 0.11 -0.19 -0.04 1.67 1.62 3dfyO1 ARG 59 HG3 -0.04 0.06 -0.01 -0.04 1.67 1.64 3dfyO1 ARG 59 HD2 -0.26 0.11 -0.06 -0.04 3.22 2.96 3dfyO1 ARG 59 HD3 -0.54 0.08 -0.07 -0.04 3.22 2.64 3dfyO1 VAL 60 H 0.01 0.26 0.10 -0.55 8.24 8.06 3dfyO1 VAL 60 HA 0.06 0.04 0.36 -0.75 4.13 3.84 3dfyO1 VAL 60 HB 0.03 0.10 0.11 -0.04 2.12 2.32 3dfyO1 VAL 60 HG13 0.01 0.02 -0.01 -0.04 0.97 0.94 3dfyO1 VAL 60 HG23 0.03 0.00 -0.14 -0.04 0.95 0.80 3dfyO1 GLU 61 H 0.01 0.11 -0.20 -0.55 8.60 7.97 3dfyO1 GLU 61 HA 0.02 0.12 0.40 -0.75 4.29 4.07 3dfyO1 GLU 61 HB2 0.01 0.06 -0.08 -0.04 2.09 2.03 3dfyO1 GLU 61 HB3 0.01 0.08 0.06 -0.04 1.99 2.09 3dfyO1 GLU 61 HG2 -0.01 0.10 0.01 -0.04 2.34 2.39 3dfyO1 GLU 61 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.29 3dfyO1 ALA 62 H 0.06 0.13 -0.36 -0.55 8.40 7.69 3dfyO1 ALA 62 HA 0.11 0.12 0.46 -0.75 4.34 4.27 3dfyO1 ALA 62 HB3 0.17 0.03 0.10 -0.04 1.41 1.67 3dfyO1 LEU 63 H 0.15 0.31 -0.09 -0.55 8.37 8.19 3dfyO1 LEU 63 HA 0.10 0.06 0.37 -0.75 4.35 4.13 3dfyO1 LEU 63 HB2 0.09 0.11 0.13 -0.04 1.64 1.93 3dfyO1 LEU 63 HB3 0.06 0.01 -0.10 -0.04 1.64 1.57 3dfyO1 LEU 63 HG 0.25 0.00 0.01 -0.04 1.64 1.87 3dfyO1 LEU 63 HD13 0.21 -0.01 -0.06 -0.04 0.93 1.02 3dfyO1 LEU 63 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 3dfyO1 LEU 64 H 0.04 0.38 -0.23 -0.55 8.37 8.02 3dfyO1 LEU 64 HA -0.00 0.01 0.36 -0.75 4.35 3.96 3dfyO1 LEU 64 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 3dfyO1 LEU 64 HB3 0.00 0.01 -0.01 -0.04 1.64 1.61 3dfyO1 LEU 64 HG 0.02 0.07 0.01 -0.04 1.64 1.70 3dfyO1 LEU 64 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3dfyO1 LEU 64 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 3dfyO1 ALA 65 H 0.02 0.37 -0.31 -0.55 8.40 7.93 3dfyO1 ALA 65 HA -0.01 0.03 0.38 -0.75 4.34 3.99 3dfyO1 ALA 65 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 3dfyO1 ILE 66 H -0.09 0.38 -0.54 -0.55 8.25 7.45 3dfyO1 ILE 66 HA -0.09 0.20 0.94 -0.75 4.18 4.47 3dfyO1 ILE 66 HB -0.27 -0.09 0.14 -0.04 1.89 1.63 3dfyO1 ILE 66 HG12 -0.36 0.20 0.10 -0.04 1.49 1.39 3dfyO1 ILE 66 HG13 -0.27 -0.04 -0.21 -0.04 1.21 0.65 3dfyO1 ILE 66 HG23 -0.26 0.07 -0.08 -0.04 0.93 0.62 3dfyO1 ILE 66 HD13 -1.17 -0.03 -0.04 -0.04 0.88 -0.40 3dfyO1 GLU 67 H -0.06 0.52 -0.21 -0.55 8.60 8.30 3dfyO1 GLU 67 HA -0.06 -0.00 0.34 -0.75 4.29 3.81 3dfyO1 GLU 67 HB2 -0.03 0.05 0.19 -0.04 2.09 2.27 3dfyO1 GLU 67 HB3 -0.03 0.04 0.16 -0.04 1.99 2.12 3dfyO1 GLU 67 HG2 -0.02 0.04 -0.21 -0.04 2.34 2.11 3dfyO1 GLU 67 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 3dfyO1 ASN 68 H -0.04 0.18 -0.18 -0.55 8.53 7.94 3dfyO1 ASN 68 HA -0.03 0.07 0.40 -0.75 4.76 4.45 3dfyO1 ASN 68 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 3dfyO1 ASN 68 HB3 -0.03 0.03 0.01 -0.04 2.79 2.76 3dfyO1 ASN 68 HD21 -0.01 0.03 0.02 -0.04 7.03 7.02 3dfyO1 ASN 68 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 3dfyO1 ALA 69 H -0.06 0.17 -0.19 -0.55 8.40 7.77 3dfyO1 ALA 69 HA -0.04 0.05 0.41 -0.75 4.34 4.01 3dfyO1 ALA 69 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 3dfyO1 VAL 70 H -0.08 0.49 -0.17 -0.55 8.24 7.93 3dfyO1 VAL 70 HA -0.05 0.03 0.37 -0.75 4.13 3.73 3dfyO1 VAL 70 HB -0.06 0.16 0.08 -0.04 2.12 2.26 3dfyO1 VAL 70 HG13 -0.03 -0.03 -0.18 -0.04 0.97 0.70 3dfyO1 VAL 70 HG23 -0.12 0.02 -0.06 -0.04 0.95 0.74 3dfyO1 ARG 71 H -0.03 0.49 -0.12 -0.55 8.46 8.25 3dfyO1 ARG 71 HA -0.01 -0.04 0.42 -0.75 4.34 3.95 3dfyO1 ARG 71 HB2 -0.02 0.06 0.15 -0.04 1.90 2.05 3dfyO1 ARG 71 HB3 -0.02 0.12 0.16 -0.04 1.80 2.02 3dfyO1 ARG 71 HG2 -0.01 0.05 -0.10 -0.04 1.67 1.57 3dfyO1 ARG 71 HG3 -0.01 -0.16 0.10 -0.04 1.67 1.56 3dfyO1 ARG 71 HD2 -0.01 -0.01 0.10 -0.04 3.22 3.25 3dfyO1 ARG 71 HD3 -0.01 0.16 0.15 -0.04 3.22 3.48 3dfyO1 GLU 72 H -0.02 0.50 -0.12 -0.55 8.60 8.41 3dfyO1 GLU 72 HA -0.01 0.03 0.40 -0.75 4.29 3.97 3dfyO1 GLU 72 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 3dfyO1 GLU 72 HB3 -0.01 0.09 0.09 -0.04 1.99 2.11 3dfyO1 GLU 72 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.35 3dfyO1 GLU 72 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 3dfyO1 MET 73 H -0.01 0.29 -0.42 -0.55 8.47 7.78 3dfyO1 MET 73 HA 0.00 0.05 0.42 -0.75 4.52 4.24 3dfyO1 MET 73 HB2 -0.01 0.12 0.12 -0.04 2.15 2.35 3dfyO1 MET 73 HB3 0.01 -0.08 -0.06 -0.04 2.03 1.85 3dfyO1 MET 73 HG2 -0.00 -0.04 -0.02 -0.04 2.63 2.53 3dfyO1 MET 73 HG3 -0.02 0.27 0.03 -0.04 2.56 2.80 3dfyO1 MET 73 HE3 0.01 -0.03 -0.12 -0.04 2.10 1.92 3dfyO1 ILE 74 H 0.00 0.26 -0.17 -0.55 8.25 7.80 3dfyO1 ILE 74 HA 0.02 0.29 1.08 -0.75 4.18 4.82 3dfyO1 ILE 74 HB 0.03 -0.09 0.06 -0.04 1.89 1.85 3dfyO1 ILE 74 HG12 0.01 0.23 0.01 -0.04 1.49 1.70 3dfyO1 ILE 74 HG13 0.01 0.00 -0.27 -0.04 1.21 0.91 3dfyO1 ILE 74 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 3dfyO1 ILE 74 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.71 3dfyO1 THR 75 H -0.00 0.47 0.01 -0.55 8.28 8.22 3dfyO1 THR 75 HA -0.00 -0.08 0.38 -0.75 4.39 3.93 3dfyO1 THR 75 HB -0.00 0.04 0.07 -0.04 4.32 4.39 3dfyO1 THR 75 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.97 3dfyO1 GLY 76 H -0.00 0.55 0.31 -0.55 8.43 8.74 3dfyO1 GLY 76 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 3dfyO1 GLY 76 HA3 -0.00 0.15 0.67 -0.51 4.01 4.32 3dfyO1 ILE 77 H 0.01 0.42 -0.16 -0.55 8.25 7.96 3dfyO1 ILE 77 HA 0.00 0.13 0.74 -0.75 4.18 4.29 3dfyO1 ILE 77 HB 0.02 0.04 0.05 -0.04 1.89 1.96 3dfyO1 ILE 77 HG12 0.01 -0.02 -0.10 -0.04 1.49 1.34 3dfyO1 ILE 77 HG13 0.01 0.11 -0.28 -0.04 1.21 1.01 3dfyO1 ILE 77 HG23 0.01 0.01 -0.10 -0.04 0.93 0.80 3dfyO1 ILE 77 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.82 3dfyO1 ASP 78 H -0.00 0.17 0.18 -0.55 8.40 8.20 3dfyO1 ASP 78 HA 0.00 0.18 0.56 -0.75 4.63 4.61 3dfyO1 ASP 78 HB2 -0.00 0.12 0.16 -0.04 2.71 2.94 3dfyO1 ASP 78 HB3 -0.01 -0.09 0.11 -0.04 2.70 2.67 3dfyO1 VAL 79 H 0.00 0.26 0.14 -0.55 8.24 8.09 3dfyO1 VAL 79 HA 0.03 0.10 0.30 -0.75 4.13 3.81 3dfyO1 VAL 79 HB 0.00 0.05 0.07 -0.04 2.12 2.20 3dfyO1 VAL 79 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 3dfyO1 VAL 79 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 3dfyO1 ARG 80 H 0.01 0.09 -0.39 -0.55 8.46 7.62 3dfyO1 ARG 80 HA 0.07 0.14 0.49 -0.75 4.34 4.29 3dfyO1 ARG 80 HB2 0.01 0.06 0.09 -0.04 1.90 2.03 3dfyO1 ARG 80 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 3dfyO1 ARG 80 HG2 -0.00 -0.09 -0.06 -0.04 1.67 1.47 3dfyO1 ARG 80 HG3 -0.02 0.02 -0.30 -0.04 1.67 1.34 3dfyO1 ARG 80 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 3dfyO1 ARG 80 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 3dfyO1 ASN 81 H -0.01 0.42 -0.57 -0.55 8.53 7.83 3dfyO1 ASN 81 HA -0.13 0.17 0.69 -0.75 4.76 4.73 3dfyO1 ASN 81 HB2 -0.03 0.18 0.17 -0.04 2.88 3.16 3dfyO1 ASN 81 HB3 -0.06 -0.08 0.20 -0.04 2.79 2.81 3dfyO1 ASN 81 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.95 3dfyO1 ASN 81 HD22 -0.06 0.01 0.00 -0.04 7.74 7.65 3dfyO1 TYR 82 H -0.02 0.38 -0.59 -0.55 8.29 7.51 3dfyO1 TYR 82 HA -0.13 0.02 0.30 -0.75 4.56 4.00 3dfyO1 TYR 82 HB2 -0.37 -0.08 0.05 -0.04 3.06 2.61 3dfyO1 TYR 82 HB3 -0.17 0.38 0.12 -0.04 2.98 3.27 3dfyO1 TYR 82 HD2 -0.88 0.02 -0.16 -0.04 7.15 6.08 3dfyO1 TYR 82 HE2 -0.20 0.03 -0.06 -0.04 6.85 6.58 3dfyO1 ALA 83 H -0.66 0.18 -0.38 -0.55 8.40 6.99 3dfyO1 ALA 83 HA -0.33 0.04 0.38 -0.75 4.34 3.69 3dfyO1 ALA 83 HB3 -0.30 0.04 0.02 -0.04 1.41 1.13 3dfyO1 ARG 84 H -0.12 0.47 -0.25 -0.55 8.46 8.01 3dfyO1 ARG 84 HA 0.01 0.07 0.49 -0.75 4.34 4.15 3dfyO1 ARG 84 HB2 -0.02 0.19 0.15 -0.04 1.90 2.18 3dfyO1 ARG 84 HB3 0.00 0.02 0.01 -0.04 1.80 1.80 3dfyO1 ARG 84 HG2 -0.02 0.00 0.02 -0.04 1.67 1.63 3dfyO1 ARG 84 HG3 -0.06 -0.08 0.04 -0.04 1.67 1.53 3dfyO1 ARG 84 HD2 -0.02 0.02 0.07 -0.04 3.22 3.24 3dfyO1 ARG 84 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 3dfyO1 ILE 85 H 0.04 0.26 -0.15 -0.55 8.25 7.84 3dfyO1 ILE 85 HA 0.09 0.11 0.38 -0.75 4.18 4.01 3dfyO1 ILE 85 HB 0.19 0.10 0.10 -0.04 1.89 2.23 3dfyO1 ILE 85 HG12 0.06 0.06 -0.03 -0.04 1.49 1.54 3dfyO1 ILE 85 HG13 0.05 0.01 -0.05 -0.04 1.21 1.18 3dfyO1 ILE 85 HG23 0.16 -0.02 -0.15 -0.04 0.93 0.88 3dfyO1 ILE 85 HD13 0.06 -0.00 -0.15 -0.04 0.88 0.75 3dfyO1 PHE 86 H 0.30 0.55 -0.20 -0.55 8.34 8.44 3dfyO1 PHE 86 HA 0.08 -0.05 0.37 -0.75 4.62 4.26 3dfyO1 PHE 86 HB2 0.08 0.12 0.16 -0.04 3.15 3.47 3dfyO1 PHE 86 HB3 0.09 -0.06 -0.04 -0.04 3.06 3.00 3dfyO1 PHE 86 HD2 0.14 -0.02 -0.07 -0.04 7.28 7.29 3dfyO1 PHE 86 HE2 0.12 0.07 -0.05 -0.04 7.38 7.48 3dfyO1 PHE 86 HZ -0.01 0.03 -0.08 -0.04 7.32 7.21 3dfyO1 GLU 87 H 0.17 0.53 -0.19 -0.55 8.60 8.57 3dfyO1 GLU 87 HA 0.12 -0.02 0.39 -0.75 4.29 4.03 3dfyO1 GLU 87 HB2 0.08 0.02 0.12 -0.04 2.09 2.27 3dfyO1 GLU 87 HB3 0.07 0.11 0.14 -0.04 1.99 2.27 3dfyO1 GLU 87 HG2 0.07 0.02 -0.20 -0.04 2.34 2.19 3dfyO1 GLU 87 HG3 0.08 -0.06 0.04 -0.04 2.34 2.36 3dfyO1 ILE 88 H 0.10 0.51 -0.21 -0.55 8.25 8.10 3dfyO1 ILE 88 HA 0.06 0.04 0.44 -0.75 4.18 3.97 3dfyO1 ILE 88 HB 0.07 0.05 0.14 -0.04 1.89 2.11 3dfyO1 ILE 88 HG12 0.04 -0.06 0.04 -0.04 1.49 1.48 3dfyO1 ILE 88 HG13 0.05 0.09 0.09 -0.04 1.21 1.40 3dfyO1 ILE 88 HG23 0.04 0.03 -0.14 -0.04 0.93 0.81 3dfyO1 ILE 88 HD13 0.03 0.03 -0.01 -0.04 0.88 0.89 3dfyO1 THR 89 H 0.10 0.70 -0.08 -0.55 8.28 8.45 3dfyO1 THR 89 HA 0.05 0.06 0.42 -0.75 4.39 4.16 3dfyO1 THR 89 HB 0.03 -0.13 0.09 -0.04 4.32 4.27 3dfyO1 THR 89 HG23 0.05 0.00 -0.04 -0.04 1.22 1.19 3dfyO1 ASP 90 H 0.09 0.43 -0.57 -0.55 8.40 7.80 3dfyO1 ASP 90 HA 0.10 -0.02 0.41 -0.75 4.63 4.37 3dfyO1 ASP 90 HB2 0.11 0.29 0.11 -0.04 2.71 3.18 3dfyO1 ASP 90 HB3 0.13 -0.08 0.04 -0.04 2.70 2.76 3dfyO1 ARG 91 H 0.10 0.50 -0.42 -0.55 8.46 8.10 3dfyO1 ARG 91 HA 0.25 0.05 0.47 -0.75 4.34 4.35 3dfyO1 ARG 91 HB2 0.06 0.13 0.06 -0.04 1.90 2.11 3dfyO1 ARG 91 HB3 0.08 -0.08 0.10 -0.04 1.80 1.86 3dfyO1 ARG 91 HG2 0.11 -0.07 0.05 -0.04 1.67 1.72 3dfyO1 ARG 91 HG3 0.09 0.20 0.16 -0.04 1.67 2.08 3dfyO1 ARG 91 HD2 0.05 -0.03 0.03 -0.04 3.22 3.23 3dfyO1 ARG 91 HD3 0.07 -0.05 0.03 -0.04 3.22 3.23 3dfyO1 LEU 92 H 0.09 0.47 -0.64 -0.55 8.37 7.74 3dfyO1 LEU 92 HA 0.03 0.10 0.55 -0.75 4.35 4.27 3dfyO1 LEU 92 HB2 0.07 0.25 0.11 -0.04 1.64 2.03 3dfyO1 LEU 92 HB3 0.11 -0.15 0.12 -0.04 1.64 1.68 3dfyO1 LEU 92 HG 0.01 0.06 -0.05 -0.04 1.64 1.62 3dfyO1 LEU 92 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 3dfyO1 LEU 92 HD23 -0.12 0.00 -0.09 -0.04 0.89 0.65 3dfyO1 PHE 93 H 0.05 0.39 -0.75 -0.55 8.34 7.48 3dfyO1 PHE 93 HA 0.05 0.06 0.32 -0.75 4.62 4.30 3dfyO1 PHE 93 HB2 0.04 -0.04 0.11 -0.04 3.15 3.22 3dfyO1 PHE 93 HB3 0.06 0.17 0.10 -0.04 3.06 3.34 3dfyO1 PHE 93 HD2 0.03 0.05 -0.10 -0.04 7.28 7.22 3dfyO1 PHE 93 HE2 0.01 -0.00 -0.00 -0.04 7.38 7.35 3dfyO1 PHE 93 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 3dfyO1 GLY 94 H -0.32 0.09 -0.48 -0.55 8.43 7.17 3dfyO1 GLY 94 HA2 -0.14 0.20 0.64 -0.51 4.01 4.19 3dfyO1 GLY 94 HA3 -0.37 0.01 0.25 -0.51 4.01 3.38 3dfyO1 PHE 95 H 0.13 0.52 -0.44 -0.55 8.34 8.00 3dfyO1 PHE 95 HA -0.00 0.10 0.72 -0.75 4.62 4.68 3dfyO1 PHE 95 HB2 -0.03 0.07 0.12 -0.04 3.15 3.27 3dfyO1 PHE 95 HB3 -0.01 -0.18 0.14 -0.04 3.06 2.97 3dfyO1 PHE 95 HD2 -0.06 -0.10 -0.13 -0.04 7.28 6.95 3dfyO1 PHE 95 HE2 -0.05 -0.02 -0.23 -0.04 7.38 7.04 3dfyO1 PHE 95 HZ -0.03 0.03 -0.08 -0.04 7.32 7.19 3dfyO1 PRO 96 HA 0.07 0.08 0.33 -0.51 4.44 4.40 3dfyO1 PRO 96 HB2 0.03 0.08 -0.19 -0.04 2.28 2.16 3dfyO1 PRO 96 HB3 0.06 0.17 0.06 -0.04 2.02 2.27 3dfyO1 PRO 96 HG2 0.02 -0.16 0.11 -0.04 2.03 1.96 3dfyO1 PRO 96 HG3 0.02 0.12 0.11 -0.04 2.03 2.25 3dfyO1 PRO 96 HD2 -0.02 0.13 -0.24 -0.04 3.68 3.51 3dfyO1 PRO 96 HD3 0.03 0.44 -0.24 -0.04 3.65 3.83 3dfyO1 SER 97 H 0.06 0.14 -0.22 -0.55 8.46 7.89 3dfyO1 SER 97 HA 0.01 0.06 0.45 -0.75 4.49 4.26 3dfyO1 SER 97 HB2 0.03 -0.22 -0.11 -0.04 3.95 3.60 3dfyO1 SER 97 HB3 0.03 0.14 -0.05 -0.04 3.93 4.01 3dfyO1 LEU 98 H 0.10 0.30 -0.24 -0.55 8.37 7.98 3dfyO1 LEU 98 HA 0.04 0.00 0.42 -0.75 4.35 4.07 3dfyO1 LEU 98 HB2 0.10 -0.09 0.06 -0.04 1.64 1.67 3dfyO1 LEU 98 HB3 0.07 0.20 0.05 -0.04 1.64 1.92 3dfyO1 LEU 98 HG -0.02 0.01 -0.09 -0.04 1.64 1.51 3dfyO1 LEU 98 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.82 3dfyO1 LEU 98 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.70 3dfyO1 LYS 99 H 0.06 0.44 -0.19 -0.55 8.42 8.19 3dfyO1 LYS 99 HA 0.02 0.06 0.38 -0.75 4.32 4.03 3dfyO1 LYS 99 HB2 0.06 0.15 0.00 -0.04 1.87 2.04 3dfyO1 LYS 99 HB3 0.04 0.15 0.14 -0.04 1.79 2.07 3dfyO1 LYS 99 HG2 -0.04 -0.22 -0.29 -0.04 1.46 0.87 3dfyO1 LYS 99 HG3 -0.01 0.01 -0.15 -0.04 1.46 1.28 3dfyO1 LYS 99 HD2 0.07 0.10 -0.15 -0.04 1.69 1.67 3dfyO1 LYS 99 HD3 0.04 0.04 -0.18 -0.04 1.68 1.54 3dfyO1 LYS 99 HE2 -0.04 -0.11 0.07 -0.04 2.99 2.87 3dfyO1 LYS 99 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.84 3dfyO1 ALA 100 H 0.01 0.63 -0.19 -0.55 8.40 8.29 3dfyO1 ALA 100 HA -0.05 -0.19 0.45 -0.75 4.34 3.79 3dfyO1 ALA 100 HB3 -0.03 0.09 0.03 -0.04 1.41 1.46 3dfyO1 ALA 101 H 0.02 0.51 -0.20 -0.55 8.40 8.18 3dfyO1 ALA 101 HA 0.08 -0.08 0.36 -0.75 4.34 3.94 3dfyO1 ALA 101 HB3 0.04 0.02 -0.19 -0.04 1.41 1.25 3dfyO1 VAL 102 H 0.03 0.69 -0.16 -0.55 8.24 8.25 3dfyO1 VAL 102 HA 0.04 0.02 0.34 -0.75 4.13 3.77 3dfyO1 VAL 102 HB 0.02 0.10 0.08 -0.04 2.12 2.28 3dfyO1 VAL 102 HG13 0.04 0.00 -0.19 -0.04 0.97 0.79 3dfyO1 VAL 102 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 3dfyO1 GLN 103 H 0.01 0.56 -0.15 -0.55 8.47 8.33 3dfyO1 GLN 103 HA 0.14 0.07 0.39 -0.75 4.36 4.21 3dfyO1 GLN 103 HB2 -0.17 -0.03 0.19 -0.04 2.15 2.10 3dfyO1 GLN 103 HB3 -0.64 -0.05 0.04 -0.04 2.02 1.33 3dfyO1 GLN 103 HG2 -0.17 0.02 -0.02 -0.04 2.40 2.18 3dfyO1 GLN 103 HG3 -0.11 0.39 0.13 -0.04 2.39 2.76 3dfyO1 GLN 103 HE21 -0.17 -0.03 -0.00 -0.04 6.97 6.72 3dfyO1 GLN 103 HE22 -0.10 0.13 0.02 -0.04 7.69 7.70 3dfyO1 PHE 104 H 0.15 0.62 -0.09 -0.55 8.34 8.47 3dfyO1 PHE 104 HA 0.05 0.05 0.50 -0.75 4.62 4.47 3dfyO1 PHE 104 HB2 -0.00 -0.01 0.13 -0.04 3.15 3.22 3dfyO1 PHE 104 HB3 0.01 0.03 0.15 -0.04 3.06 3.21 3dfyO1 PHE 104 HD2 0.05 0.12 -0.02 -0.04 7.28 7.39 3dfyO1 PHE 104 HE2 0.04 0.05 0.02 -0.04 7.38 7.44 3dfyO1 PHE 104 HZ -0.19 -0.01 -0.01 -0.04 7.32 7.08 3dfyO1 ALA 105 H 0.14 0.66 -0.16 -0.55 8.40 8.49 3dfyO1 ALA 105 HA 0.05 0.05 0.11 -0.75 4.34 3.80 3dfyO1 ALA 105 HB3 0.02 0.04 -0.18 -0.04 1.41 1.26 3dfyO1 THR 106 H 0.03 0.45 -0.49 -0.55 8.28 7.72 3dfyO1 THR 106 HA -0.01 0.00 0.36 -0.75 4.39 3.99 3dfyO1 THR 106 HB 0.19 0.19 0.16 -0.04 4.32 4.82 3dfyO1 THR 106 HG23 0.08 -0.03 -0.08 -0.04 1.22 1.15 3dfyO1 LEU 107 H -0.13 0.39 -0.14 -0.55 8.37 7.95 3dfyO1 LEU 107 HA -0.23 0.06 0.49 -0.75 4.35 3.92 3dfyO1 LEU 107 HB2 -0.49 0.06 0.16 -0.04 1.64 1.33 3dfyO1 LEU 107 HB3 -0.29 -0.05 0.03 -0.04 1.64 1.28 3dfyO1 LEU 107 HG 0.10 0.15 0.06 -0.04 1.64 1.91 3dfyO1 LEU 107 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 3dfyO1 LEU 107 HD23 -0.55 -0.00 -0.05 -0.04 0.89 0.25 3dfyO1 ASP 108 H -0.40 0.71 -0.10 -0.55 8.40 8.06 3dfyO1 ASP 108 HA -0.27 -0.04 0.46 -0.75 4.63 4.03 3dfyO1 ASP 108 HB2 -0.28 0.06 0.16 -0.04 2.71 2.61 3dfyO1 ASP 108 HB3 -0.09 0.04 0.26 -0.04 2.70 2.88 3dfyO1 ALA 109 H -0.11 0.57 -0.15 -0.55 8.40 8.17 3dfyO1 ALA 109 HA -0.04 0.09 0.29 -0.75 4.34 3.92 3dfyO1 ALA 109 HB3 -0.06 0.00 -0.04 -0.04 1.41 1.28 3dfyO1 LEU 110 H -0.09 0.49 -0.19 -0.55 8.37 8.03 3dfyO1 LEU 110 HA -0.03 -0.02 0.36 -0.75 4.35 3.90 3dfyO1 LEU 110 HB2 -0.06 0.03 0.07 -0.04 1.64 1.64 3dfyO1 LEU 110 HB3 -0.14 0.02 0.18 -0.04 1.64 1.66 3dfyO1 LEU 110 HG -0.06 0.02 -0.34 -0.04 1.64 1.21 3dfyO1 LEU 110 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.73 3dfyO1 LEU 110 HD23 -0.08 0.04 -0.02 -0.04 0.89 0.79 3dfyO1 SER 111 H -0.11 0.72 -0.10 -0.55 8.46 8.43 3dfyO1 SER 111 HA -0.03 0.01 0.20 -0.75 4.49 3.92 3dfyO1 SER 111 HB2 -0.01 -0.05 -0.50 -0.04 3.95 3.35 3dfyO1 SER 111 HB3 -0.08 -0.03 -0.16 -0.04 3.93 3.62 3dfyO1 GLN 112 H -0.03 0.30 -0.54 -0.55 8.47 7.65 3dfyO1 GLN 112 HA 0.01 0.10 0.57 -0.75 4.36 4.29 3dfyO1 GLN 112 HB2 -0.01 0.14 0.18 -0.04 2.15 2.42 3dfyO1 GLN 112 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 3dfyO1 GLN 112 HG2 0.02 -0.03 0.08 -0.04 2.40 2.43 3dfyO1 GLN 112 HG3 -0.00 0.11 0.11 -0.04 2.39 2.57 3dfyO1 GLN 112 HE21 0.06 0.32 0.16 -0.04 6.97 7.47 3dfyO1 GLN 112 HE22 0.01 0.11 -0.07 -0.04 7.69 7.69 3dfyO1 GLU 113 H -0.01 0.42 0.00 -0.55 8.60 8.46 3dfyO1 GLU 113 HA 0.00 0.04 0.43 -0.75 4.29 4.01 3dfyO1 GLU 113 HB2 -0.01 0.08 0.09 -0.04 2.09 2.21 3dfyO1 GLU 113 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.01 3dfyO1 GLU 113 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.30 3dfyO1 GLU 113 HG3 -0.01 0.16 0.07 -0.04 2.34 2.52 3dfyO1 LEU 114 H -0.00 0.23 -0.66 -0.55 8.37 7.39 3dfyO1 LEU 114 HA 0.00 0.13 0.73 -0.75 4.35 4.46 3dfyO1 LEU 114 HB2 0.00 0.00 -0.02 -0.04 1.64 1.58 3dfyO1 LEU 114 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 3dfyO1 LEU 114 HG -0.00 0.06 -0.15 -0.04 1.64 1.51 3dfyO1 LEU 114 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 3dfyO1 LEU 114 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 3dfyO1 GLY 115 H 0.01 0.36 -0.26 -0.55 8.43 8.00 3dfyO1 GLY 115 HA2 0.02 0.02 0.36 -0.51 4.01 3.90 3dfyO1 GLY 115 HA3 0.01 0.02 0.46 -0.51 4.01 3.99 3dfyO1 THR 116 H 0.03 0.67 0.07 -0.55 8.28 8.50 3dfyO1 THR 116 HA 0.09 0.16 0.71 -0.75 4.39 4.59 3dfyO1 THR 116 HB 0.04 0.15 -0.25 -0.04 4.32 4.22 3dfyO1 THR 116 HG23 0.05 -0.00 -0.16 -0.04 1.22 1.07 3dfyO1 GLN 117 H 0.27 0.17 0.16 -0.55 8.47 8.52 3dfyO1 GLN 117 HA 0.05 0.26 0.93 -0.75 4.36 4.84 3dfyO1 GLN 117 HB2 0.13 -0.06 0.05 -0.04 2.15 2.23 3dfyO1 GLN 117 HB3 0.19 -0.07 0.12 -0.04 2.02 2.22 3dfyO1 GLN 117 HG2 0.14 0.10 -0.11 -0.04 2.40 2.49 3dfyO1 GLN 117 HG3 0.22 -0.01 -0.30 -0.04 2.39 2.27 3dfyO1 GLN 117 HE21 0.22 0.46 -0.05 -0.04 6.97 7.56 3dfyO1 GLN 117 HE22 0.30 -0.03 -0.06 -0.04 7.69 7.86 3dfyO1 VAL 118 H -0.14 0.22 0.15 -0.55 8.24 7.92 3dfyO1 VAL 118 HA -0.07 0.12 0.34 -0.75 4.13 3.76 3dfyO1 VAL 118 HB -0.17 -0.04 0.12 -0.04 2.12 1.99 3dfyO1 VAL 118 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 3dfyO1 VAL 118 HG23 -0.43 0.04 -0.05 -0.04 0.95 0.47 3dfyO1 CYS 119 H 0.50 0.10 -0.07 -0.55 8.50 8.48 3dfyO1 CYS 119 HA 0.05 0.18 0.39 -0.75 4.58 4.44 3dfyO1 CYS 119 HB2 -0.18 0.08 -0.01 -0.04 2.97 2.81 3dfyO1 CYS 119 HB3 -0.05 -0.07 0.17 -0.04 2.97 2.98 3dfyO1 TYR 120 H -0.11 0.11 -0.34 -0.55 8.29 7.40 3dfyO1 TYR 120 HA 0.02 0.12 0.50 -0.75 4.56 4.45 3dfyO1 TYR 120 HB2 0.03 -0.03 0.12 -0.04 3.06 3.14 3dfyO1 TYR 120 HB3 0.02 0.08 -0.00 -0.04 2.98 3.04 3dfyO1 TYR 120 HD2 0.04 -0.04 0.02 -0.04 7.15 7.13 3dfyO1 TYR 120 HE2 0.03 0.08 -0.05 -0.04 6.85 6.88 3dfyO1 LEU 121 H 0.08 0.40 -0.05 -0.55 8.37 8.25 3dfyO1 LEU 121 HA 0.04 0.05 0.37 -0.75 4.35 4.05 3dfyO1 LEU 121 HB2 -0.00 0.02 0.10 -0.04 1.64 1.72 3dfyO1 LEU 121 HB3 -0.04 0.03 0.05 -0.04 1.64 1.64 3dfyO1 LEU 121 HG -0.08 0.00 -0.01 -0.04 1.64 1.51 3dfyO1 LEU 121 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 3dfyO1 LEU 121 HD23 -0.15 -0.04 -0.06 -0.04 0.89 0.60 3dfyO1 LEU 122 H 0.02 0.32 -0.41 -0.55 8.37 7.75 3dfyO1 LEU 122 HA -0.00 0.11 0.58 -0.75 4.35 4.28 3dfyO1 LEU 122 HB2 -0.04 0.02 0.03 -0.04 1.64 1.61 3dfyO1 LEU 122 HB3 -0.12 -0.02 0.06 -0.04 1.64 1.51 3dfyO1 LEU 122 HG 0.02 0.08 -0.10 -0.04 1.64 1.60 3dfyO1 LEU 122 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 3dfyO1 LEU 122 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 3dfyO1 GLY 123 H 0.05 0.42 -0.50 -0.55 8.43 7.85 3dfyO1 GLY 123 HA2 0.03 -0.03 0.28 -0.51 4.01 3.77 3dfyO1 GLY 123 HA3 -0.00 0.25 0.92 -0.51 4.01 4.67 3dfyO1 GLY 124 H 0.03 0.44 0.21 -0.55 8.43 8.57 3dfyO1 GLY 124 HA2 0.03 -0.09 0.13 -0.51 4.01 3.58 3dfyO1 GLY 124 HA3 0.29 -0.05 0.33 -0.51 4.01 4.06 3dfyO1 LYS 125 H -0.00 0.46 -0.14 -0.55 8.42 8.19 3dfyO1 LYS 125 HA 0.01 0.05 0.38 -0.75 4.32 4.01 3dfyO1 LYS 125 HB2 -0.02 0.07 -0.09 -0.04 1.87 1.79 3dfyO1 LYS 125 HB3 -0.02 -0.05 -0.39 -0.04 1.79 1.29 3dfyO1 LYS 125 HG2 -0.03 0.09 -0.05 -0.04 1.46 1.43 3dfyO1 LYS 125 HG3 -0.01 -0.07 -0.25 -0.04 1.46 1.09 3dfyO1 LYS 125 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 3dfyO1 LYS 125 HD3 -0.01 -0.01 0.08 -0.04 1.68 1.70 3dfyO1 LYS 125 HE2 -0.02 -0.08 0.02 -0.04 2.99 2.87 3dfyO1 LYS 125 HE3 -0.02 0.08 0.00 -0.04 2.99 3.00 3dfyO1 ARG 126 H -0.01 0.53 -0.01 -0.55 8.46 8.43 3dfyO1 ARG 126 HA 0.01 0.18 0.97 -0.75 4.34 4.75 3dfyO1 ARG 126 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.89 3dfyO1 ARG 126 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.79 3dfyO1 ARG 126 HG2 0.01 0.04 -0.04 -0.04 1.67 1.63 3dfyO1 ARG 126 HG3 0.00 -0.04 -0.32 -0.04 1.67 1.27 3dfyO1 ARG 126 HD2 0.03 0.11 0.02 -0.04 3.22 3.34 3dfyO1 ARG 126 HD3 0.06 -0.05 0.02 -0.04 3.22 3.22 3dfyO1 ASP 127 H 0.00 0.15 0.18 -0.55 8.40 8.19 3dfyO1 ASP 127 HA 0.00 0.13 0.77 -0.75 4.63 4.78 3dfyO1 ASP 127 HB2 0.01 0.02 0.09 -0.04 2.71 2.78 3dfyO1 ASP 127 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 3dfyO1 GLU 128 H -0.02 0.16 0.11 -0.55 8.60 8.30 3dfyO1 GLU 128 HA -0.05 0.35 0.89 -0.75 4.29 4.72 3dfyO1 GLU 128 HB2 -0.02 0.03 -0.12 -0.04 2.09 1.94 3dfyO1 GLU 128 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.84 3dfyO1 GLU 128 HG2 -0.04 -0.01 -0.34 -0.04 2.34 1.91 3dfyO1 GLU 128 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 3dfyO1 ILE 129 H -0.10 0.55 0.37 -0.55 8.25 8.52 3dfyO1 ILE 129 HA -0.14 0.22 0.79 -0.75 4.18 4.29 3dfyO1 ILE 129 HB -1.07 0.00 -0.03 -0.04 1.89 0.75 3dfyO1 ILE 129 HG12 -0.21 0.08 -0.02 -0.04 1.49 1.31 3dfyO1 ILE 129 HG13 -0.24 -0.02 -0.28 -0.04 1.21 0.63 3dfyO1 ILE 129 HG23 -0.18 -0.00 -0.36 -0.04 0.93 0.35 3dfyO1 ILE 129 HD13 -0.30 -0.03 -0.16 -0.04 0.88 0.35 3dfyO1 GLU 130 H -0.06 0.23 0.15 -0.55 8.60 8.38 3dfyO1 GLU 130 HA -0.00 0.33 1.14 -0.75 4.29 5.00 3dfyO1 GLU 130 HB2 0.01 -0.02 -0.07 -0.04 2.09 1.97 3dfyO1 GLU 130 HB3 0.09 -0.04 0.10 -0.04 1.99 2.10 3dfyO1 GLU 130 HG2 0.11 0.05 -0.15 -0.04 2.34 2.31 3dfyO1 GLU 130 HG3 0.01 0.09 -0.04 -0.04 2.34 2.36 3dfyO1 THR 131 H 0.11 0.73 0.34 -0.55 8.28 8.91 3dfyO1 THR 131 HA 0.21 0.23 1.02 -0.75 4.39 5.10 3dfyO1 THR 131 HB 0.12 -0.12 -0.07 -0.04 4.32 4.21 3dfyO1 THR 131 HG23 0.27 0.08 -0.07 -0.04 1.22 1.46 3dfyO1 ASP 132 H 0.15 0.23 0.33 -0.55 8.40 8.57 3dfyO1 ASP 132 HA 0.23 0.26 0.79 -0.75 4.63 5.16 3dfyO1 ASP 132 HB2 0.04 0.03 -0.11 -0.04 2.71 2.63 3dfyO1 ASP 132 HB3 0.10 -0.03 -0.07 -0.04 2.70 2.67 3dfyO1 LYS 133 H -0.10 0.43 0.33 -0.55 8.42 8.53 3dfyO1 LYS 133 HA -0.25 0.02 0.62 -0.75 4.32 3.96 3dfyO1 LYS 133 HB2 -1.81 0.09 -0.15 -0.04 1.87 -0.04 3dfyO1 LYS 133 HB3 -0.65 0.04 -0.00 -0.04 1.79 1.13 3dfyO1 LYS 133 HG2 -0.29 0.06 -0.06 -0.04 1.46 1.13 3dfyO1 LYS 133 HG3 -0.34 -0.10 0.08 -0.04 1.46 1.06 3dfyO1 LYS 133 HD2 -0.84 0.03 -0.04 -0.04 1.69 0.79 3dfyO1 LYS 133 HD3 -0.51 0.03 -0.04 -0.04 1.68 1.12 3dfyO1 LYS 133 HE2 -0.12 -0.01 -0.04 -0.04 2.99 2.79 3dfyO1 LYS 133 HE3 -0.12 -0.04 -0.06 -0.04 2.99 2.73 3dfyO1 THR 134 H -0.11 0.11 0.06 -0.55 8.28 7.79 3dfyO1 THR 134 HA -0.05 0.29 0.88 -0.75 4.39 4.76 3dfyO1 THR 134 HB -0.04 -0.01 0.01 -0.04 4.32 4.24 3dfyO1 THR 134 HG23 -0.03 -0.01 -0.34 -0.04 1.22 0.79 3dfyO1 VAL 135 H -0.03 0.77 0.33 -0.55 8.24 8.76 3dfyO1 VAL 135 HA -0.03 0.11 0.77 -0.75 4.13 4.23 3dfyO1 VAL 135 HB -0.01 -0.03 0.25 -0.04 2.12 2.28 3dfyO1 VAL 135 HG13 -0.02 0.03 -0.00 -0.04 0.97 0.94 3dfyO1 VAL 135 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.79 3dfyO1 GLY 136 H -0.03 0.18 -0.00 -0.55 8.43 8.03 3dfyO1 GLY 136 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.81 3dfyO1 GLY 136 HA3 -0.04 0.05 0.28 -0.51 4.01 3.79 3dfyO1 ILE 137 H -0.04 0.08 0.12 -0.55 8.25 7.86 3dfyO1 ILE 137 HA -0.02 0.15 0.60 -0.75 4.18 4.16 3dfyO1 ILE 137 HB -0.04 -0.02 0.10 -0.04 1.89 1.89 3dfyO1 ILE 137 HG12 -0.04 0.15 -0.14 -0.04 1.49 1.42 3dfyO1 ILE 137 HG13 -0.05 -0.06 -0.07 -0.04 1.21 0.99 3dfyO1 ILE 137 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.69 3dfyO1 ILE 137 HD13 -0.06 -0.00 -0.16 -0.04 0.88 0.62 3dfyO1 ASP 138 H -0.01 0.35 0.19 -0.55 8.40 8.38 3dfyO1 ASP 138 HA -0.02 0.09 0.46 -0.75 4.63 4.41 3dfyO1 ASP 138 HB2 -0.02 0.11 -0.52 -0.04 2.71 2.24 3dfyO1 ASP 138 HB3 -0.01 0.03 -0.16 -0.04 2.70 2.51 3dfyO1 THR 139 H -0.01 0.14 0.13 -0.55 8.28 7.99 3dfyO1 THR 139 HA -0.00 0.11 0.45 -0.75 4.39 4.20 3dfyO1 THR 139 HB -0.00 0.01 0.14 -0.04 4.32 4.42 3dfyO1 THR 139 HG23 -0.00 0.05 0.08 -0.04 1.22 1.30 3dfyO1 VAL 140 H -0.00 0.17 0.19 -0.55 8.24 8.04 3dfyO1 VAL 140 HA -0.01 0.14 0.37 -0.75 4.13 3.88 3dfyO1 VAL 140 HB -0.00 -0.03 0.12 -0.04 2.12 2.17 3dfyO1 VAL 140 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.81 3dfyO1 VAL 140 HG23 0.00 0.02 0.10 -0.04 0.95 1.03 3dfyO1 GLU 141 H -0.01 0.06 -0.18 -0.55 8.60 7.93 3dfyO1 GLU 141 HA -0.01 0.15 0.38 -0.75 4.29 4.06 3dfyO1 GLU 141 HB2 -0.00 0.09 0.02 -0.04 2.09 2.16 3dfyO1 GLU 141 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 3dfyO1 GLU 141 HG2 -0.00 -0.13 0.01 -0.04 2.34 2.17 3dfyO1 GLU 141 HG3 -0.00 0.05 -0.16 -0.04 2.34 2.18 3dfyO1 ASN 142 H -0.01 0.07 -0.31 -0.55 8.53 7.74 3dfyO1 ASN 142 HA -0.00 0.10 0.48 -0.75 4.76 4.58 3dfyO1 ASN 142 HB2 -0.01 -0.02 0.08 -0.04 2.88 2.89 3dfyO1 ASN 142 HB3 -0.01 0.07 -0.03 -0.04 2.79 2.78 3dfyO1 ASN 142 HD21 -0.00 0.04 -0.02 -0.04 7.03 7.01 3dfyO1 ASN 142 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 3dfyO1 ARG 143 H -0.01 0.48 -0.25 -0.55 8.46 8.13 3dfyO1 ARG 143 HA -0.01 0.06 0.36 -0.75 4.34 3.99 3dfyO1 ARG 143 HB2 -0.01 0.10 0.09 -0.04 1.90 2.04 3dfyO1 ARG 143 HB3 -0.02 0.02 -0.01 -0.04 1.80 1.75 3dfyO1 ARG 143 HG2 -0.02 0.28 0.02 -0.04 1.67 1.91 3dfyO1 ARG 143 HG3 -0.01 -0.03 -0.19 -0.04 1.67 1.40 3dfyO1 ARG 143 HD2 -0.01 0.20 -0.08 -0.04 3.22 3.29 3dfyO1 ARG 143 HD3 -0.01 -0.07 -0.05 -0.04 3.22 3.05 3dfyO1 VAL 144 H -0.01 0.35 -0.28 -0.55 8.24 7.75 3dfyO1 VAL 144 HA -0.02 0.08 0.37 -0.75 4.13 3.81 3dfyO1 VAL 144 HB -0.01 0.08 0.09 -0.04 2.12 2.23 3dfyO1 VAL 144 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.78 3dfyO1 VAL 144 HG23 -0.03 0.07 -0.06 -0.04 0.95 0.88 3dfyO1 LYS 145 H -0.00 0.35 -0.19 -0.55 8.42 8.02 3dfyO1 LYS 145 HA 0.01 0.07 0.44 -0.75 4.32 4.09 3dfyO1 LYS 145 HB2 0.00 0.04 0.13 -0.04 1.87 2.00 3dfyO1 LYS 145 HB3 0.00 0.05 0.15 -0.04 1.79 1.95 3dfyO1 LYS 145 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 3dfyO1 LYS 145 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.39 3dfyO1 LYS 145 HD2 0.01 -0.00 -0.17 -0.04 1.69 1.49 3dfyO1 LYS 145 HD3 0.02 -0.02 -0.45 -0.04 1.68 1.18 3dfyO1 LYS 145 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 3dfyO1 LYS 145 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 3dfyO1 GLU 146 H 0.00 0.52 -0.17 -0.55 8.60 8.40 3dfyO1 GLU 146 HA 0.01 0.01 0.39 -0.75 4.29 3.95 3dfyO1 GLU 146 HB2 -0.00 0.12 0.15 -0.04 2.09 2.31 3dfyO1 GLU 146 HB3 -0.00 0.11 0.15 -0.04 1.99 2.20 3dfyO1 GLU 146 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 3dfyO1 GLU 146 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 3dfyO1 ALA 147 H 0.01 0.59 -0.13 -0.55 8.40 8.32 3dfyO1 ALA 147 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 3dfyO1 ALA 147 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3dfyO1 LYS 148 H 0.03 0.52 -0.26 -0.55 8.42 8.15 3dfyO1 LYS 148 HA 0.10 0.13 0.41 -0.75 4.32 4.20 3dfyO1 LYS 148 HB2 0.02 0.14 0.18 -0.04 1.87 2.17 3dfyO1 LYS 148 HB3 0.04 0.04 0.16 -0.04 1.79 1.99 3dfyO1 LYS 148 HG2 0.07 -0.05 -0.05 -0.04 1.46 1.39 3dfyO1 LYS 148 HG3 0.06 0.11 0.11 -0.04 1.46 1.70 3dfyO1 LYS 148 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 3dfyO1 LYS 148 HD3 0.03 -0.06 0.01 -0.04 1.68 1.61 3dfyO1 LYS 148 HE2 0.03 0.05 0.03 -0.04 2.99 3.07 3dfyO1 LYS 148 HE3 0.02 -0.06 0.00 -0.04 2.99 2.92 3dfyO1 LYS 149 H 0.06 0.56 -0.16 -0.55 8.42 8.33 3dfyO1 LYS 149 HA 0.07 -0.00 0.44 -0.75 4.32 4.08 3dfyO1 LYS 149 HB2 0.04 -0.02 0.11 -0.04 1.87 1.95 3dfyO1 LYS 149 HB3 0.04 0.14 0.18 -0.04 1.79 2.10 3dfyO1 LYS 149 HG2 0.06 0.01 -0.24 -0.04 1.46 1.24 3dfyO1 LYS 149 HG3 0.05 -0.04 0.02 -0.04 1.46 1.45 3dfyO1 LYS 149 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.62 3dfyO1 LYS 149 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.65 3dfyO1 LYS 149 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 3dfyO1 LYS 149 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 3dfyO1 ILE 150 H 0.08 0.54 -0.17 -0.55 8.25 8.16 3dfyO1 ILE 150 HA 0.13 -0.02 0.39 -0.75 4.18 3.92 3dfyO1 ILE 150 HB 0.09 0.18 0.13 -0.04 1.89 2.24 3dfyO1 ILE 150 HG12 -0.11 -0.08 -0.06 -0.04 1.49 1.20 3dfyO1 ILE 150 HG13 -0.00 0.22 -0.00 -0.04 1.21 1.38 3dfyO1 ILE 150 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 3dfyO1 ILE 150 HD13 -0.07 -0.00 -0.34 -0.04 0.88 0.43 3dfyO1 PHE 151 H 0.27 0.59 -0.13 -0.55 8.34 8.52 3dfyO1 PHE 151 HA 0.12 0.17 0.42 -0.75 4.62 4.58 3dfyO1 PHE 151 HB2 0.07 0.03 0.12 -0.04 3.15 3.33 3dfyO1 PHE 151 HB3 0.06 0.10 0.17 -0.04 3.06 3.35 3dfyO1 PHE 151 HD2 0.06 -0.00 -0.02 -0.04 7.28 7.27 3dfyO1 PHE 151 HE2 0.03 -0.06 -0.14 -0.04 7.38 7.16 3dfyO1 PHE 151 HZ 0.02 0.11 -0.07 -0.04 7.32 7.34 3dfyO1 GLU 152 H 0.17 0.47 -0.13 -0.55 8.60 8.56 3dfyO1 GLU 152 HA -0.06 0.07 0.49 -0.75 4.29 4.03 3dfyO1 GLU 152 HB2 0.03 -0.08 0.11 -0.04 2.09 2.11 3dfyO1 GLU 152 HB3 0.09 0.00 0.12 -0.04 1.99 2.16 3dfyO1 GLU 152 HG2 0.10 0.16 0.27 -0.04 2.34 2.83 3dfyO1 GLU 152 HG3 0.06 -0.00 -0.04 -0.04 2.34 2.31 3dfyO1 GLU 153 H 0.11 0.34 -0.45 -0.55 8.60 8.06 3dfyO1 GLU 153 HA 0.01 0.04 0.56 -0.75 4.29 4.15 3dfyO1 GLU 153 HB2 0.34 0.11 0.11 -0.04 2.09 2.61 3dfyO1 GLU 153 HB3 0.15 -0.11 0.14 -0.04 1.99 2.14 3dfyO1 GLU 153 HG2 0.08 -0.08 0.01 -0.04 2.34 2.31 3dfyO1 GLU 153 HG3 0.11 0.56 0.12 -0.04 2.34 3.09 3dfyO1 GLY 154 H -0.09 0.41 -0.58 -0.55 8.43 7.62 3dfyO1 GLY 154 HA2 -0.21 0.04 0.25 -0.51 4.01 3.58 3dfyO1 GLY 154 HA3 -0.21 0.06 0.72 -0.51 4.01 4.07 3dfyO1 PHE 155 H 0.15 0.32 -0.04 -0.55 8.34 8.21 3dfyO1 PHE 155 HA 0.00 0.03 0.58 -0.75 4.62 4.48 3dfyO1 PHE 155 HB2 0.05 0.11 -0.02 -0.04 3.15 3.25 3dfyO1 PHE 155 HB3 0.05 -0.04 -0.01 -0.04 3.06 3.02 3dfyO1 PHE 155 HD2 0.03 0.17 0.02 -0.04 7.28 7.46 3dfyO1 PHE 155 HE2 0.02 0.01 -0.12 -0.04 7.38 7.25 3dfyO1 PHE 155 HZ -0.00 -0.04 -0.14 -0.04 7.32 7.10 3dfyO1 ARG 156 H 0.13 0.12 0.20 -0.55 8.46 8.36 3dfyO1 ARG 156 HA 0.17 0.27 0.88 -0.75 4.34 4.91 3dfyO1 ARG 156 HB2 0.05 -0.03 0.09 -0.04 1.90 1.96 3dfyO1 ARG 156 HB3 0.06 0.02 0.22 -0.04 1.80 2.06 3dfyO1 ARG 156 HG2 -0.06 0.13 -0.34 -0.04 1.67 1.36 3dfyO1 ARG 156 HG3 -0.01 -0.04 -0.03 -0.04 1.67 1.54 3dfyO1 ARG 156 HD2 0.14 0.07 -0.14 -0.04 3.22 3.25 3dfyO1 ARG 156 HD3 0.13 0.12 -0.05 -0.04 3.22 3.38 3dfyO1 VAL 157 H 0.20 0.20 0.01 -0.55 8.24 8.10 3dfyO1 VAL 157 HA 0.02 0.28 0.82 -0.75 4.13 4.50 3dfyO1 VAL 157 HB 0.18 -0.02 0.02 -0.04 2.12 2.26 3dfyO1 VAL 157 HG13 0.06 -0.04 -0.19 -0.04 0.97 0.76 3dfyO1 VAL 157 HG23 0.23 0.01 -0.17 -0.04 0.95 0.98 3dfyO1 ILE 158 H 0.03 0.71 0.23 -0.55 8.25 8.67 3dfyO1 ILE 158 HA 0.04 0.14 1.11 -0.75 4.18 4.73 3dfyO1 ILE 158 HB 0.27 0.02 0.03 -0.04 1.89 2.17 3dfyO1 ILE 158 HG12 0.14 0.02 -0.20 -0.04 1.49 1.41 3dfyO1 ILE 158 HG13 0.17 -0.11 -0.57 -0.04 1.21 0.66 3dfyO1 ILE 158 HG23 0.07 0.01 -0.19 -0.04 0.93 0.77 3dfyO1 ILE 158 HD13 0.25 0.03 -0.13 -0.04 0.88 0.99 3dfyO1 LYS 159 H -0.01 0.32 0.11 -0.55 8.42 8.29 3dfyO1 LYS 159 HA -0.01 0.27 0.83 -0.75 4.32 4.66 3dfyO1 LYS 159 HB2 -0.02 -0.05 -0.06 -0.04 1.87 1.70 3dfyO1 LYS 159 HB3 -0.03 -0.10 -0.04 -0.04 1.79 1.59 3dfyO1 LYS 159 HG2 -0.03 0.02 -0.26 -0.04 1.46 1.15 3dfyO1 LYS 159 HG3 -0.04 0.03 -0.14 -0.04 1.46 1.27 3dfyO1 LYS 159 HD2 -0.03 -0.04 -0.17 -0.04 1.69 1.41 3dfyO1 LYS 159 HD3 -0.02 -0.03 -0.14 -0.04 1.68 1.45 3dfyO1 LYS 159 HE2 -0.03 -0.03 -0.15 -0.04 2.99 2.74 3dfyO1 LYS 159 HE3 -0.03 0.01 -0.18 -0.04 2.99 2.75 3dfyO1 ILE 160 H 0.00 0.74 0.41 -0.55 8.25 8.86 3dfyO1 ILE 160 HA -0.01 0.22 1.03 -0.75 4.18 4.66 3dfyO1 ILE 160 HB 0.00 -0.09 0.07 -0.04 1.89 1.84 3dfyO1 ILE 160 HG12 -0.02 0.04 -0.16 -0.04 1.49 1.31 3dfyO1 ILE 160 HG13 0.03 0.05 -0.30 -0.04 1.21 0.95 3dfyO1 ILE 160 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.70 3dfyO1 ILE 160 HD13 -0.15 -0.00 -0.12 -0.04 0.88 0.56 3dfyO1 LYS 161 H -0.03 0.53 0.18 -0.55 8.42 8.55 3dfyO1 LYS 161 HA -0.06 0.13 0.78 -0.75 4.32 4.42 3dfyO1 LYS 161 HB2 -0.04 -0.02 0.10 -0.04 1.87 1.87 3dfyO1 LYS 161 HB3 -0.06 0.03 0.02 -0.04 1.79 1.74 3dfyO1 LYS 161 HG2 -0.05 -0.00 -0.04 -0.04 1.46 1.33 3dfyO1 LYS 161 HG3 -0.04 0.00 -0.15 -0.04 1.46 1.24 3dfyO1 LYS 161 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.50 3dfyO1 LYS 161 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.58 3dfyO1 LYS 161 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.82 3dfyO1 LYS 161 HE3 -0.03 -0.01 -0.12 -0.04 2.99 2.78 3dfyO1 VAL 162 H -0.12 0.61 0.25 -0.55 8.24 8.43 3dfyO1 VAL 162 HA -0.07 0.11 0.68 -0.75 4.13 4.09 3dfyO1 VAL 162 HB -0.09 -0.23 0.09 -0.04 2.12 1.86 3dfyO1 VAL 162 HG13 0.01 0.05 -0.36 -0.04 0.97 0.63 3dfyO1 VAL 162 HG23 -0.39 0.02 -0.30 -0.04 0.95 0.23 3dfyO1 GLY 163 H -0.15 0.04 0.04 -0.55 8.43 7.81 3dfyO1 GLY 163 HA2 -1.10 -0.01 0.26 -0.51 4.01 2.64 3dfyO1 GLY 163 HA3 -0.42 0.43 0.95 -0.51 4.01 4.46 3dfyO1 GLU 164 H -0.06 0.04 -0.06 -0.55 8.60 7.98 3dfyO1 GLU 164 HA -0.02 0.32 0.90 -0.75 4.29 4.74 3dfyO1 GLU 164 HB2 -0.01 -0.04 -0.03 -0.04 2.09 1.97 3dfyO1 GLU 164 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 3dfyO1 GLU 164 HG2 -0.05 0.10 -0.16 -0.04 2.34 2.19 3dfyO1 GLU 164 HG3 -0.06 -0.03 -0.16 -0.04 2.34 2.05 3dfyO1 ASN 165 H 0.07 -0.00 -0.10 -0.55 8.53 7.95 3dfyO1 ASN 165 HA 0.08 0.22 0.70 -0.75 4.76 5.00 3dfyO1 ASN 165 HB2 0.03 0.17 -0.21 -0.04 2.88 2.84 3dfyO1 ASN 165 HB3 0.05 -0.06 0.13 -0.04 2.79 2.86 3dfyO1 ASN 165 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 3dfyO1 ASN 165 HD22 0.02 0.11 0.02 -0.04 7.74 7.85 3dfyO1 LEU 166 H 0.15 0.30 -0.01 -0.55 8.37 8.26 3dfyO1 LEU 166 HA 0.21 0.05 0.31 -0.75 4.35 4.17 3dfyO1 LEU 166 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 3dfyO1 LEU 166 HB3 0.03 -0.03 0.12 -0.04 1.64 1.73 3dfyO1 LEU 166 HG 0.02 0.04 -0.24 -0.04 1.64 1.41 3dfyO1 LEU 166 HD13 -0.22 -0.00 -0.01 -0.04 0.93 0.66 3dfyO1 LEU 166 HD23 -0.06 0.00 -0.00 -0.04 0.89 0.79 3dfyO1 LYS 167 H 0.05 0.11 -0.13 -0.55 8.42 7.90 3dfyO1 LYS 167 HA 0.04 0.14 0.39 -0.75 4.32 4.13 3dfyO1 LYS 167 HB2 0.02 0.02 0.09 -0.04 1.87 1.97 3dfyO1 LYS 167 HB3 0.03 -0.03 0.05 -0.04 1.79 1.80 3dfyO1 LYS 167 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 3dfyO1 LYS 167 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 3dfyO1 LYS 167 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 3dfyO1 LYS 167 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 3dfyO1 LYS 167 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3dfyO1 LYS 167 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 3dfyO1 GLU 168 H 0.05 0.07 -0.15 -0.55 8.60 8.03 3dfyO1 GLU 168 HA 0.03 0.09 0.50 -0.75 4.29 4.16 3dfyO1 GLU 168 HB2 0.04 0.02 0.12 -0.04 2.09 2.22 3dfyO1 GLU 168 HB3 0.03 0.01 0.05 -0.04 1.99 2.03 3dfyO1 GLU 168 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 3dfyO1 GLU 168 HG3 0.02 -0.04 0.04 -0.04 2.34 2.33 3dfyO1 ASP 169 H 0.11 0.73 -0.11 -0.55 8.40 8.59 3dfyO1 ASP 169 HA 0.11 0.03 0.38 -0.75 4.63 4.40 3dfyO1 ASP 169 HB2 0.29 0.16 0.11 -0.04 2.71 3.22 3dfyO1 ASP 169 HB3 0.28 0.02 -0.04 -0.04 2.70 2.92 3dfyO1 ILE 170 H 0.15 0.48 -0.17 -0.55 8.25 8.16 3dfyO1 ILE 170 HA -0.02 0.06 0.43 -0.75 4.18 3.90 3dfyO1 ILE 170 HB 0.01 0.08 0.15 -0.04 1.89 2.09 3dfyO1 ILE 170 HG12 -0.17 0.03 0.04 -0.04 1.49 1.36 3dfyO1 ILE 170 HG13 0.17 0.13 0.08 -0.04 1.21 1.55 3dfyO1 ILE 170 HG23 -0.10 0.00 -0.15 -0.04 0.93 0.64 3dfyO1 ILE 170 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 3dfyO1 GLU 171 H 0.03 0.37 -0.12 -0.55 8.60 8.33 3dfyO1 GLU 171 HA -0.02 0.06 0.40 -0.75 4.29 3.98 3dfyO1 GLU 171 HB2 -0.00 0.03 0.14 -0.04 2.09 2.22 3dfyO1 GLU 171 HB3 0.01 0.04 0.21 -0.04 1.99 2.21 3dfyO1 GLU 171 HG2 -0.01 -0.02 -0.20 -0.04 2.34 2.06 3dfyO1 GLU 171 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 3dfyO1 ALA 172 H 0.02 0.72 -0.07 -0.55 8.40 8.53 3dfyO1 ALA 172 HA -0.02 -0.04 0.39 -0.75 4.34 3.92 3dfyO1 ALA 172 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3dfyO1 VAL 173 H 0.01 0.45 -0.27 -0.55 8.24 7.88 3dfyO1 VAL 173 HA -0.13 0.01 0.32 -0.75 4.13 3.58 3dfyO1 VAL 173 HB -0.10 0.14 0.11 -0.04 2.12 2.23 3dfyO1 VAL 173 HG13 -0.23 -0.00 -0.20 -0.04 0.97 0.50 3dfyO1 VAL 173 HG23 0.15 0.04 -0.02 -0.04 0.95 1.07 3dfyO1 GLU 174 H -0.08 0.44 -0.13 -0.55 8.60 8.28 3dfyO1 GLU 174 HA -0.12 0.08 0.41 -0.75 4.29 3.91 3dfyO1 GLU 174 HB2 -0.08 0.04 0.11 -0.04 2.09 2.12 3dfyO1 GLU 174 HB3 -0.06 0.01 0.14 -0.04 1.99 2.04 3dfyO1 GLU 174 HG2 -0.06 -0.03 -0.15 -0.04 2.34 2.06 3dfyO1 GLU 174 HG3 -0.07 0.06 0.05 -0.04 2.34 2.34 3dfyO1 GLU 175 H -0.06 0.59 -0.09 -0.55 8.60 8.49 3dfyO1 GLU 175 HA -0.05 0.02 0.40 -0.75 4.29 3.90 3dfyO1 GLU 175 HB2 -0.04 0.08 0.12 -0.04 2.09 2.21 3dfyO1 GLU 175 HB3 -0.04 -0.06 -0.02 -0.04 1.99 1.83 3dfyO1 GLU 175 HG2 -0.03 0.21 0.05 -0.04 2.34 2.53 3dfyO1 GLU 175 HG3 -0.02 -0.12 -0.05 -0.04 2.34 2.10 3dfyO1 ILE 176 H -0.10 0.64 -0.10 -0.55 8.25 8.14 3dfyO1 ILE 176 HA -0.07 -0.02 0.35 -0.75 4.18 3.68 3dfyO1 ILE 176 HB -0.18 0.08 0.05 -0.04 1.89 1.80 3dfyO1 ILE 176 HG12 -0.04 -0.04 -0.15 -0.04 1.49 1.21 3dfyO1 ILE 176 HG13 -0.06 0.16 0.01 -0.04 1.21 1.29 3dfyO1 ILE 176 HG23 -0.09 -0.01 -0.19 -0.04 0.93 0.59 3dfyO1 ILE 176 HD13 -0.05 -0.05 -0.15 -0.04 0.88 0.59 3dfyO1 ALA 177 H -0.21 0.47 -0.37 -0.55 8.40 7.75 3dfyO1 ALA 177 HA -0.20 0.02 0.29 -0.75 4.34 3.70 3dfyO1 ALA 177 HB3 -0.20 0.04 0.07 -0.04 1.41 1.28 3dfyO1 LYS 178 H -0.09 0.48 -0.10 -0.55 8.42 8.15 3dfyO1 LYS 178 HA -0.05 0.01 0.39 -0.75 4.32 3.92 3dfyO1 LYS 178 HB2 -0.05 0.12 0.15 -0.04 1.87 2.04 3dfyO1 LYS 178 HB3 -0.04 -0.07 0.03 -0.04 1.79 1.67 3dfyO1 LYS 178 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 3dfyO1 LYS 178 HG3 -0.06 0.27 0.10 -0.04 1.46 1.73 3dfyO1 LYS 178 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.54 3dfyO1 LYS 178 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.56 3dfyO1 LYS 178 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.92 3dfyO1 LYS 178 HE3 -0.05 0.02 -0.07 -0.04 2.99 2.85 3dfyO1 VAL 179 H -0.08 0.35 -0.33 -0.55 8.24 7.63 3dfyO1 VAL 179 HA -0.08 0.12 0.74 -0.75 4.13 4.16 3dfyO1 VAL 179 HB -0.04 -0.05 0.18 -0.04 2.12 2.17 3dfyO1 VAL 179 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.86 3dfyO1 VAL 179 HG23 -0.06 0.04 -0.04 -0.04 0.95 0.86 3dfyO1 THR 180 H -0.17 0.45 -0.46 -0.55 8.28 7.55 3dfyO1 THR 180 HA -1.24 0.17 0.76 -0.75 4.39 3.33 3dfyO1 THR 180 HB -0.25 -0.07 0.10 -0.04 4.32 4.06 3dfyO1 THR 180 HG23 -0.08 -0.02 -0.29 -0.04 1.22 0.78 3dfyO1 ARG 181 H -0.23 0.15 -0.06 -0.55 8.46 7.77 3dfyO1 ARG 181 HA -0.02 0.02 0.46 -0.75 4.34 4.05 3dfyO1 ARG 181 HB2 -0.04 -0.02 0.13 -0.04 1.90 1.93 3dfyO1 ARG 181 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.76 3dfyO1 ARG 181 HG2 -0.02 -0.01 0.07 -0.04 1.67 1.68 3dfyO1 ARG 181 HG3 -0.06 0.18 0.14 -0.04 1.67 1.90 3dfyO1 ARG 181 HD2 -0.02 -0.01 0.07 -0.04 3.22 3.22 3dfyO1 ARG 181 HD3 -0.02 -0.03 0.07 -0.04 3.22 3.20 3dfyO1 GLY 182 H 0.01 0.14 0.24 -0.55 8.43 8.28 3dfyO1 GLY 182 HA2 0.05 -0.06 0.36 -0.51 4.01 3.86 3dfyO1 GLY 182 HA3 0.16 0.18 0.85 -0.51 4.01 4.69 3dfyO1 ALA 183 H -0.03 0.43 0.08 -0.55 8.40 8.34 3dfyO1 ALA 183 HA 0.02 0.22 0.91 -0.75 4.34 4.74 3dfyO1 ALA 183 HB3 0.08 0.00 -0.05 -0.04 1.41 1.40 3dfyO1 LYS 184 H -0.14 0.70 0.39 -0.55 8.42 8.80 3dfyO1 LYS 184 HA -0.41 0.15 0.81 -0.75 4.32 4.11 3dfyO1 LYS 184 HB2 -0.00 0.01 0.20 -0.04 1.87 2.04 3dfyO1 LYS 184 HB3 -0.09 -0.09 0.06 -0.04 1.79 1.63 3dfyO1 LYS 184 HG2 -0.01 0.01 0.01 -0.04 1.46 1.42 3dfyO1 LYS 184 HG3 -0.01 0.09 -0.03 -0.04 1.46 1.47 3dfyO1 LYS 184 HD2 0.20 0.01 0.02 -0.04 1.69 1.89 3dfyO1 LYS 184 HD3 0.31 -0.05 0.00 -0.04 1.68 1.90 3dfyO1 LYS 184 HE2 0.07 0.04 0.00 -0.04 2.99 3.06 3dfyO1 LYS 184 HE3 0.12 -0.01 0.00 -0.04 2.99 3.06 3dfyO1 TYR 185 H -0.22 0.20 0.24 -0.55 8.29 7.96 3dfyO1 TYR 185 HA -0.09 0.26 1.16 -0.75 4.56 5.14 3dfyO1 TYR 185 HB2 -0.14 -0.00 0.09 -0.04 3.06 2.96 3dfyO1 TYR 185 HB3 -0.09 -0.01 -0.02 -0.04 2.98 2.83 3dfyO1 TYR 185 HD2 -0.07 0.12 -0.03 -0.04 7.15 7.12 3dfyO1 TYR 185 HE2 -0.06 -0.00 -0.09 -0.04 6.85 6.66 3dfyO1 ILE 186 H 0.01 0.60 0.21 -0.55 8.25 8.52 3dfyO1 ILE 186 HA -0.14 0.18 0.96 -0.75 4.18 4.42 3dfyO1 ILE 186 HB -0.09 -0.08 -0.01 -0.04 1.89 1.66 3dfyO1 ILE 186 HG12 -0.47 0.05 -0.13 -0.04 1.49 0.90 3dfyO1 ILE 186 HG13 -0.40 -0.00 -0.42 -0.04 1.21 0.34 3dfyO1 ILE 186 HG23 -0.10 -0.01 -0.27 -0.04 0.93 0.52 3dfyO1 ILE 186 HD13 -0.27 -0.01 -0.22 -0.04 0.88 0.33 3dfyO1 VAL 187 H 0.01 0.53 0.24 -0.55 8.24 8.47 3dfyO1 VAL 187 HA 0.02 0.31 1.03 -0.75 4.13 4.74 3dfyO1 VAL 187 HB 0.13 -0.01 0.11 -0.04 2.12 2.30 3dfyO1 VAL 187 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.71 3dfyO1 VAL 187 HG23 0.08 0.02 -0.16 -0.04 0.95 0.84 3dfyO1 ASP 188 H -0.02 0.62 0.19 -0.55 8.40 8.65 3dfyO1 ASP 188 HA -0.01 0.15 0.95 -0.75 4.63 4.97 3dfyO1 ASP 188 HB2 -0.03 0.03 -0.14 -0.04 2.71 2.52 3dfyO1 ASP 188 HB3 -0.04 0.01 0.09 -0.04 2.70 2.72 3dfyO1 ALA 189 H -0.07 0.60 0.05 -0.55 8.40 8.43 3dfyO1 ALA 189 HA -0.28 0.13 0.39 -0.75 4.34 3.83 3dfyO1 ALA 189 HB3 -0.36 -0.01 0.01 -0.04 1.41 1.01 3dfyO1 ASN 190 H -0.11 -0.00 -0.42 -0.55 8.53 7.45 3dfyO1 ASN 190 HA -0.08 -0.06 0.27 -0.75 4.76 4.13 3dfyO1 ASN 190 HB2 -0.11 0.12 -0.11 -0.04 2.88 2.74 3dfyO1 ASN 190 HB3 -0.07 -0.03 0.13 -0.04 2.79 2.78 3dfyO1 ASN 190 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 3dfyO1 ASN 190 HD22 -0.05 -0.03 -0.01 -0.04 7.74 7.61 3dfyO1 MET 191 H -0.11 0.68 -0.17 -0.55 8.47 8.32 3dfyO1 MET 191 HA -0.08 0.02 -0.33 -0.75 4.52 3.38 3dfyO1 MET 191 HB2 -0.06 0.18 -0.04 -0.04 2.15 2.18 3dfyO1 MET 191 HB3 -0.05 -0.18 -0.15 -0.04 2.03 1.61 3dfyO1 MET 191 HG2 -0.05 0.15 -0.09 -0.04 2.63 2.60 3dfyO1 MET 191 HG3 -0.06 -0.13 -0.50 -0.04 2.56 1.83 3dfyO1 MET 191 HE3 -0.05 0.03 -0.08 -0.04 2.10 1.97 3dfyO1 GLY 192 H -0.25 0.64 -0.19 -0.55 8.43 8.08 3dfyO1 GLY 192 HA2 -0.10 0.03 0.50 -0.51 4.01 3.93 3dfyO1 GLY 192 HA3 -0.25 0.07 0.40 -0.51 4.01 3.72 3dfyO1 TYR 193 H -0.10 0.46 0.02 -0.55 8.29 8.12 3dfyO1 TYR 193 HA -0.00 0.16 1.00 -0.75 4.56 4.96 3dfyO1 TYR 193 HB2 0.01 0.08 -0.04 -0.04 3.06 3.08 3dfyO1 TYR 193 HB3 0.04 -0.14 -0.01 -0.04 2.98 2.84 3dfyO1 TYR 193 HD2 0.03 0.07 -0.11 -0.04 7.15 7.10 3dfyO1 TYR 193 HE2 -0.32 -0.06 -0.16 -0.04 6.85 6.28 3dfyO1 THR 194 H 0.13 0.03 0.18 -0.55 8.28 8.08 3dfyO1 THR 194 HA 0.04 0.18 0.60 -0.75 4.39 4.46 3dfyO1 THR 194 HB 0.00 -0.00 0.18 -0.04 4.32 4.46 3dfyO1 THR 194 HG23 0.03 0.06 0.07 -0.04 1.22 1.33 3dfyO1 GLN 195 H -0.01 0.19 0.15 -0.55 8.47 8.26 3dfyO1 GLN 195 HA 0.11 0.13 0.33 -0.75 4.36 4.18 3dfyO1 GLN 195 HB2 -0.20 -0.02 0.12 -0.04 2.15 2.01 3dfyO1 GLN 195 HB3 -0.03 0.13 0.04 -0.04 2.02 2.12 3dfyO1 GLN 195 HG2 0.02 -0.00 0.10 -0.04 2.40 2.48 3dfyO1 GLN 195 HG3 -0.04 -0.07 0.16 -0.04 2.39 2.39 3dfyO1 GLN 195 HE21 -0.09 0.07 -0.05 -0.04 6.97 6.86 3dfyO1 GLN 195 HE22 -0.05 -0.06 0.04 -0.04 7.69 7.58 3dfyO1 LYS 196 H -0.02 0.09 -0.10 -0.55 8.42 7.83 3dfyO1 LYS 196 HA 0.10 0.18 0.42 -0.75 4.32 4.27 3dfyO1 LYS 196 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.83 3dfyO1 LYS 196 HB3 0.00 0.08 0.02 -0.04 1.79 1.85 3dfyO1 LYS 196 HG2 -0.10 -0.07 0.05 -0.04 1.46 1.30 3dfyO1 LYS 196 HG3 -0.04 0.08 0.02 -0.04 1.46 1.47 3dfyO1 LYS 196 HD2 0.04 0.06 -0.00 -0.04 1.69 1.76 3dfyO1 LYS 196 HD3 0.08 -0.04 -0.13 -0.04 1.68 1.55 3dfyO1 LYS 196 HE2 -0.05 0.08 -0.04 -0.04 2.99 2.93 3dfyO1 LYS 196 HE3 -0.38 -0.05 -0.03 -0.04 2.99 2.49 3dfyO1 GLU 197 H 0.02 0.04 -0.27 -0.55 8.60 7.84 3dfyO1 GLU 197 HA -0.06 0.11 0.48 -0.75 4.29 4.06 3dfyO1 GLU 197 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.12 3dfyO1 GLU 197 HB3 -0.25 -0.00 0.05 -0.04 1.99 1.75 3dfyO1 GLU 197 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 3dfyO1 GLU 197 HG3 0.01 -0.08 0.06 -0.04 2.34 2.29 3dfyO1 ALA 198 H 0.08 0.52 -0.27 -0.55 8.40 8.18 3dfyO1 ALA 198 HA 0.20 -0.02 0.34 -0.75 4.34 4.11 3dfyO1 ALA 198 HB3 0.21 0.05 -0.04 -0.04 1.41 1.60 3dfyO1 VAL 199 H 0.15 0.39 -0.22 -0.55 8.24 8.01 3dfyO1 VAL 199 HA 0.19 0.11 0.41 -0.75 4.13 4.08 3dfyO1 VAL 199 HB 0.09 0.02 0.12 -0.04 2.12 2.31 3dfyO1 VAL 199 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.73 3dfyO1 VAL 199 HG23 0.21 0.06 -0.00 -0.04 0.95 1.18 3dfyO1 GLU 200 H 0.04 0.45 -0.13 -0.55 8.60 8.41 3dfyO1 GLU 200 HA -0.00 0.05 0.37 -0.75 4.29 3.95 3dfyO1 GLU 200 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 3dfyO1 GLU 200 HB3 -0.03 0.02 0.16 -0.04 1.99 2.10 3dfyO1 GLU 200 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.22 3dfyO1 GLU 200 HG3 -0.02 -0.03 -0.19 -0.04 2.34 2.06 3dfyO1 PHE 201 H 0.08 0.57 -0.26 -0.55 8.34 8.18 3dfyO1 PHE 201 HA -0.08 -0.04 0.35 -0.75 4.62 4.10 3dfyO1 PHE 201 HB2 -0.33 -0.06 0.07 -0.04 3.15 2.79 3dfyO1 PHE 201 HB3 0.00 0.20 0.12 -0.04 3.06 3.34 3dfyO1 PHE 201 HD2 -0.22 0.02 -0.12 -0.04 7.28 6.91 3dfyO1 PHE 201 HE2 -0.12 0.02 -0.27 -0.04 7.38 6.96 3dfyO1 PHE 201 HZ -0.04 0.04 -0.14 -0.04 7.32 7.13 3dfyO1 ALA 202 H 0.19 0.43 -0.15 -0.55 8.40 8.32 3dfyO1 ALA 202 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 3dfyO1 ALA 202 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 3dfyO1 ARG 203 H -0.03 0.56 -0.12 -0.55 8.46 8.32 3dfyO1 ARG 203 HA -0.06 0.08 0.47 -0.75 4.34 4.08 3dfyO1 ARG 203 HB2 -0.03 0.01 0.15 -0.04 1.90 1.99 3dfyO1 ARG 203 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.70 3dfyO1 ARG 203 HG2 -0.09 0.04 0.03 -0.04 1.67 1.61 3dfyO1 ARG 203 HG3 -0.06 0.10 0.02 -0.04 1.67 1.69 3dfyO1 ARG 203 HD2 -0.03 -0.09 -0.13 -0.04 3.22 2.93 3dfyO1 ARG 203 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 3dfyO1 ALA 204 H -0.07 0.67 -0.04 -0.55 8.40 8.42 3dfyO1 ALA 204 HA -0.04 0.01 0.40 -0.75 4.34 3.95 3dfyO1 ALA 204 HB3 -0.10 -0.00 0.09 -0.04 1.41 1.35 3dfyO1 VAL 205 H -0.24 0.55 -0.10 -0.55 8.24 7.90 3dfyO1 VAL 205 HA -0.15 -0.00 0.37 -0.75 4.13 3.59 3dfyO1 VAL 205 HB -0.13 0.10 0.07 -0.04 2.12 2.12 3dfyO1 VAL 205 HG13 -0.16 0.02 -0.23 -0.04 0.97 0.56 3dfyO1 VAL 205 HG23 -0.72 0.00 -0.00 -0.04 0.95 0.18 3dfyO1 TYR 206 H 0.16 0.46 -0.27 -0.55 8.29 8.09 3dfyO1 TYR 206 HA 0.21 0.19 0.46 -0.75 4.56 4.66 3dfyO1 TYR 206 HB2 -0.28 0.04 0.15 -0.04 3.06 2.93 3dfyO1 TYR 206 HB3 -0.11 0.09 0.23 -0.04 2.98 3.15 3dfyO1 TYR 206 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.01 3dfyO1 TYR 206 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 3dfyO1 GLN 207 H 0.06 0.58 -0.11 -0.55 8.47 8.45 3dfyO1 GLN 207 HA -0.08 0.02 0.44 -0.75 4.36 3.99 3dfyO1 GLN 207 HB2 -0.01 0.11 0.14 -0.04 2.15 2.34 3dfyO1 GLN 207 HB3 -0.02 -0.09 0.10 -0.04 2.02 1.98 3dfyO1 GLN 207 HG2 0.08 0.34 0.08 -0.04 2.40 2.86 3dfyO1 GLN 207 HG3 0.02 -0.12 -0.01 -0.04 2.39 2.24 3dfyO1 GLN 207 HE21 0.03 -0.02 0.02 -0.04 6.97 6.97 3dfyO1 GLN 207 HE22 0.01 -0.03 0.04 -0.04 7.69 7.66 3dfyO1 LYS 208 H -0.06 0.34 -0.60 -0.55 8.42 7.55 3dfyO1 LYS 208 HA -0.06 0.10 0.71 -0.75 4.32 4.31 3dfyO1 LYS 208 HB2 -0.07 0.10 0.11 -0.04 1.87 1.96 3dfyO1 LYS 208 HB3 -0.07 -0.06 0.17 -0.04 1.79 1.79 3dfyO1 LYS 208 HG2 -0.05 -0.03 -0.04 -0.04 1.46 1.29 3dfyO1 LYS 208 HG3 -0.06 0.22 -0.02 -0.04 1.46 1.56 3dfyO1 LYS 208 HD2 -0.09 -0.01 -0.03 -0.04 1.69 1.52 3dfyO1 LYS 208 HD3 -0.06 -0.04 0.00 -0.04 1.68 1.53 3dfyO1 LYS 208 HE2 -0.06 0.00 -0.11 -0.04 2.99 2.78 3dfyO1 LYS 208 HE3 -0.05 -0.09 -0.10 -0.04 2.99 2.71 3dfyO1 GLY 209 H -0.17 0.45 -0.43 -0.55 8.43 7.74 3dfyO1 GLY 209 HA2 -0.18 0.04 0.29 -0.51 4.01 3.65 3dfyO1 GLY 209 HA3 -0.09 -0.00 0.39 -0.51 4.01 3.80 3dfyO1 ILE 210 H -0.05 0.28 -0.25 -0.55 8.25 7.68 3dfyO1 ILE 210 HA 0.00 0.12 0.73 -0.75 4.18 4.28 3dfyO1 ILE 210 HB -0.08 0.04 -0.05 -0.04 1.89 1.76 3dfyO1 ILE 210 HG12 -0.07 0.02 -0.09 -0.04 1.49 1.31 3dfyO1 ILE 210 HG13 -0.07 0.13 -0.23 -0.04 1.21 1.00 3dfyO1 ILE 210 HG23 -0.12 -0.02 -0.21 -0.04 0.93 0.55 3dfyO1 ILE 210 HD13 -0.14 -0.02 -0.09 -0.04 0.88 0.60 3dfyO1 ASP 211 H 0.05 0.19 0.14 -0.55 8.40 8.23 3dfyO1 ASP 211 HA 0.02 0.19 0.90 -0.75 4.63 4.99 3dfyO1 ASP 211 HB2 0.10 0.06 -0.07 -0.04 2.71 2.76 3dfyO1 ASP 211 HB3 0.04 -0.02 0.09 -0.04 2.70 2.76 3dfyO1 ILE 212 H -1.18 0.26 0.05 -0.55 8.25 6.82 3dfyO1 ILE 212 HA -0.21 0.13 0.87 -0.75 4.18 4.22 3dfyO1 ILE 212 HB -1.23 0.02 0.01 -0.04 1.89 0.66 3dfyO1 ILE 212 HG12 -0.29 0.02 -0.24 -0.04 1.49 0.95 3dfyO1 ILE 212 HG13 -0.85 0.04 -0.38 -0.04 1.21 -0.02 3dfyO1 ILE 212 HG23 -0.13 -0.05 -0.32 -0.04 0.93 0.40 3dfyO1 ILE 212 HD13 -0.25 -0.02 -0.14 -0.04 0.88 0.43 3dfyO1 ALA 213 H -0.16 0.38 0.26 -0.55 8.40 8.33 3dfyO1 ALA 213 HA 0.01 0.11 0.45 -0.75 4.34 4.14 3dfyO1 ALA 213 HB3 -0.29 -0.01 0.03 -0.04 1.41 1.10 3dfyO1 VAL 214 H -0.22 0.23 0.03 -0.55 8.24 7.73 3dfyO1 VAL 214 HA -0.15 0.33 0.65 -0.75 4.13 4.20 3dfyO1 VAL 214 HB -0.33 -0.13 -0.06 -0.04 2.12 1.56 3dfyO1 VAL 214 HG13 -0.29 -0.03 -0.40 -0.04 0.97 0.22 3dfyO1 VAL 214 HG23 -0.73 0.01 -0.38 -0.04 0.95 -0.20 3dfyO1 TYR 215 H 0.15 0.94 0.13 -0.55 8.29 8.96 3dfyO1 TYR 215 HA 0.04 0.09 0.77 -0.75 4.56 4.71 3dfyO1 TYR 215 HB2 0.20 0.03 -0.07 -0.04 3.06 3.18 3dfyO1 TYR 215 HB3 0.14 0.12 0.09 -0.04 2.98 3.29 3dfyO1 TYR 215 HD2 0.15 0.11 -0.06 -0.04 7.15 7.31 3dfyO1 TYR 215 HE2 0.10 0.00 -0.10 -0.04 6.85 6.81 3dfyO1 GLU 216 H 0.12 0.90 0.28 -0.55 8.60 9.34 3dfyO1 GLU 216 HA -0.04 0.06 0.68 -0.75 4.29 4.24 3dfyO1 GLU 216 HB2 -0.02 0.08 -0.14 -0.04 2.09 1.96 3dfyO1 GLU 216 HB3 -0.02 -0.13 0.10 -0.04 1.99 1.90 3dfyO1 GLU 216 HG2 -0.03 -0.07 -0.25 -0.04 2.34 1.95 3dfyO1 GLU 216 HG3 -0.02 0.02 -0.24 -0.04 2.34 2.06 3dfyO1 GLN 217 H -0.06 0.65 0.25 -0.55 8.47 8.76 3dfyO1 GLN 217 HA -0.08 0.14 0.44 -0.75 4.36 4.10 3dfyO1 GLN 217 HB2 -0.04 -0.16 0.14 -0.04 2.15 2.06 3dfyO1 GLN 217 HB3 -0.06 -0.05 0.02 -0.04 2.02 1.89 3dfyO1 GLN 217 HG2 -0.04 -0.09 0.05 -0.04 2.40 2.27 3dfyO1 GLN 217 HG3 -0.06 0.28 -0.03 -0.04 2.39 2.54 3dfyO1 GLN 217 HE21 -0.01 0.07 -0.17 -0.04 6.97 6.81 3dfyO1 GLN 217 HE22 -0.03 0.51 -0.32 -0.04 7.69 7.81 3dfyO1 PRO 218 HA -0.14 -0.01 0.49 -0.51 4.44 4.28 3dfyO1 PRO 218 HB2 0.07 -0.02 -0.07 -0.04 2.28 2.22 3dfyO1 PRO 218 HB3 -0.41 0.06 -0.03 -0.04 2.02 1.59 3dfyO1 PRO 218 HG2 -0.10 -0.02 -0.04 -0.04 2.03 1.83 3dfyO1 PRO 218 HG3 -0.44 0.14 -0.06 -0.04 2.03 1.63 3dfyO1 PRO 218 HD2 -0.18 0.11 0.10 -0.04 3.68 3.67 3dfyO1 PRO 218 HD3 -0.50 0.20 -0.36 -0.04 3.65 2.94 3dfyO1 VAL 219 H -0.05 0.08 -0.21 -0.55 8.24 7.51 3dfyO1 VAL 219 HA 0.01 0.50 0.87 -0.75 4.13 4.75 3dfyO1 VAL 219 HB 0.01 -0.11 0.11 -0.04 2.12 2.10 3dfyO1 VAL 219 HG13 0.05 0.02 -0.33 -0.04 0.97 0.67 3dfyO1 VAL 219 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.75 3dfyO1 ARG 220 H -0.01 0.12 0.14 -0.55 8.46 8.15 3dfyO1 ARG 220 HA -0.03 0.14 0.45 -0.75 4.34 4.14 3dfyO1 ARG 220 HB2 -0.01 -0.06 0.13 -0.04 1.90 1.91 3dfyO1 ARG 220 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 3dfyO1 ARG 220 HG2 -0.02 0.08 0.09 -0.04 1.67 1.77 3dfyO1 ARG 220 HG3 -0.02 0.10 0.11 -0.04 1.67 1.82 3dfyO1 ARG 220 HD2 -0.01 -0.06 0.05 -0.04 3.22 3.16 3dfyO1 ARG 220 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.18 3dfyO1 ARG 221 H -0.03 0.20 0.14 -0.55 8.46 8.22 3dfyO1 ARG 221 HA -0.01 0.01 0.22 -0.75 4.34 3.81 3dfyO1 ARG 221 HB2 -0.02 0.12 -0.22 -0.04 1.90 1.75 3dfyO1 ARG 221 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.76 3dfyO1 ARG 221 HG2 -0.03 -0.07 0.07 -0.04 1.67 1.60 3dfyO1 ARG 221 HG3 -0.02 0.04 -0.19 -0.04 1.67 1.46 3dfyO1 ARG 221 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 3dfyO1 ARG 221 HD3 -0.02 0.11 -0.03 -0.04 3.22 3.24 3dfyO1 GLU 222 H -0.02 0.06 -0.24 -0.55 8.60 7.86 3dfyO1 GLU 222 HA -0.01 0.18 0.52 -0.75 4.29 4.23 3dfyO1 GLU 222 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.01 3dfyO1 GLU 222 HB3 -0.01 0.04 0.11 -0.04 1.99 2.08 3dfyO1 GLU 222 HG2 -0.02 -0.08 0.02 -0.04 2.34 2.22 3dfyO1 GLU 222 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 3dfyO1 ASP 223 H -0.01 0.41 -0.45 -0.55 8.40 7.81 3dfyO1 ASP 223 HA 0.00 0.12 0.61 -0.75 4.63 4.60 3dfyO1 ASP 223 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.73 3dfyO1 ASP 223 HB3 0.00 0.16 0.17 -0.04 2.70 2.99 3dfyO1 ILE 224 H 0.01 0.51 0.02 -0.55 8.25 8.25 3dfyO1 ILE 224 HA 0.02 0.07 0.34 -0.75 4.18 3.86 3dfyO1 ILE 224 HB 0.02 -0.00 0.07 -0.04 1.89 1.94 3dfyO1 ILE 224 HG12 0.01 0.13 0.07 -0.04 1.49 1.66 3dfyO1 ILE 224 HG13 0.02 0.04 0.02 -0.04 1.21 1.24 3dfyO1 ILE 224 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 3dfyO1 ILE 224 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.79 3dfyO1 GLU 225 H 0.02 0.11 -0.09 -0.55 8.60 8.10 3dfyO1 GLU 225 HA 0.05 0.21 0.46 -0.75 4.29 4.26 3dfyO1 GLU 225 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 3dfyO1 GLU 225 HB3 0.03 0.04 -0.00 -0.04 1.99 2.02 3dfyO1 GLU 225 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 3dfyO1 GLU 225 HG3 0.01 0.03 0.02 -0.04 2.34 2.37 3dfyO1 GLY 226 H 0.03 0.09 -0.42 -0.55 8.43 7.59 3dfyO1 GLY 226 HA2 0.08 0.04 0.45 -0.51 4.01 4.07 3dfyO1 GLY 226 HA3 0.04 0.01 0.29 -0.51 4.01 3.83 3dfyO1 LEU 227 H 0.05 0.44 -0.10 -0.55 8.37 8.22 3dfyO1 LEU 227 HA 0.05 -0.07 0.38 -0.75 4.35 3.96 3dfyO1 LEU 227 HB2 0.04 0.17 0.13 -0.04 1.64 1.94 3dfyO1 LEU 227 HB3 0.04 0.10 -0.12 -0.04 1.64 1.62 3dfyO1 LEU 227 HG 0.01 0.06 -0.04 -0.04 1.64 1.63 3dfyO1 LEU 227 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 3dfyO1 LEU 227 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 3dfyO1 LYS 228 H 0.08 0.35 -0.21 -0.55 8.42 8.08 3dfyO1 LYS 228 HA 0.09 0.31 0.56 -0.75 4.32 4.53 3dfyO1 LYS 228 HB2 0.07 -0.03 0.10 -0.04 1.87 1.96 3dfyO1 LYS 228 HB3 0.08 -0.03 0.14 -0.04 1.79 1.95 3dfyO1 LYS 228 HG2 0.06 -0.09 -0.10 -0.04 1.46 1.29 3dfyO1 LYS 228 HG3 0.08 0.28 0.07 -0.04 1.46 1.85 3dfyO1 LYS 228 HD2 0.04 0.15 -0.04 -0.04 1.69 1.80 3dfyO1 LYS 228 HD3 0.03 -0.17 -0.01 -0.04 1.68 1.50 3dfyO1 LYS 228 HE2 0.00 -0.08 0.01 -0.04 2.99 2.89 3dfyO1 LYS 228 HE3 -0.03 -0.11 -0.01 -0.04 2.99 2.81 3dfyO1 PHE 229 H 0.24 0.37 -0.22 -0.55 8.34 8.18 3dfyO1 PHE 229 HA 0.07 0.06 0.47 -0.75 4.62 4.47 3dfyO1 PHE 229 HB2 0.05 0.05 0.16 -0.04 3.15 3.36 3dfyO1 PHE 229 HB3 0.07 0.01 0.23 -0.04 3.06 3.33 3dfyO1 PHE 229 HD2 0.08 0.02 -0.10 -0.04 7.28 7.24 3dfyO1 PHE 229 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.29 3dfyO1 PHE 229 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 3dfyO1 VAL 230 H 0.26 0.64 0.00 -0.55 8.24 8.59 3dfyO1 VAL 230 HA 0.20 -0.05 0.35 -0.75 4.13 3.88 3dfyO1 VAL 230 HB 0.09 0.13 0.13 -0.04 2.12 2.43 3dfyO1 VAL 230 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.89 3dfyO1 VAL 230 HG23 0.19 0.03 0.01 -0.04 0.95 1.13 3dfyO1 ARG 231 H 0.10 0.66 -0.14 -0.55 8.46 8.53 3dfyO1 ARG 231 HA 0.08 -0.06 0.41 -0.75 4.34 4.01 3dfyO1 ARG 231 HB2 0.08 0.09 0.22 -0.04 1.90 2.25 3dfyO1 ARG 231 HB3 0.10 0.15 0.19 -0.04 1.80 2.20 3dfyO1 ARG 231 HG2 0.02 0.05 -0.23 -0.04 1.67 1.47 3dfyO1 ARG 231 HG3 0.07 -0.22 0.02 -0.04 1.67 1.49 3dfyO1 ARG 231 HD2 0.07 -0.06 -0.71 -0.04 3.22 2.48 3dfyO1 ARG 231 HD3 0.08 0.12 -0.15 -0.04 3.22 3.24 3dfyO1 PHE 232 H 0.11 0.43 -0.23 -0.55 8.34 8.10 3dfyO1 PHE 232 HA -0.14 0.06 0.39 -0.75 4.62 4.17 3dfyO1 PHE 232 HB2 -0.20 0.16 0.20 -0.04 3.15 3.28 3dfyO1 PHE 232 HB3 -0.54 -0.05 0.04 -0.04 3.06 2.47 3dfyO1 PHE 232 HD2 -0.29 0.03 -0.03 -0.04 7.28 6.94 3dfyO1 PHE 232 HE2 -0.10 -0.03 0.00 -0.04 7.38 7.21 3dfyO1 PHE 232 HZ -0.07 -0.04 0.01 -0.04 7.32 7.17 3dfyO1 HIS 233 H -0.03 0.28 -0.16 -0.55 8.41 7.96 3dfyO1 HIS 233 HA -0.11 0.13 0.73 -0.75 4.63 4.63 3dfyO1 HIS 233 HB2 -0.14 -0.00 0.09 -0.04 3.26 3.16 3dfyO1 HIS 233 HB3 -0.09 -0.09 0.01 -0.04 3.20 2.99 3dfyO1 HIS 233 HD2 -1.55 0.05 -0.03 -0.04 6.97 5.39 3dfyO1 HIS 233 HE1 -0.04 -0.03 -0.03 -0.04 7.75 7.61 3dfyO1 SER 234 H 0.04 0.63 0.01 -0.55 8.46 8.60 3dfyO1 SER 234 HA -0.07 -0.01 0.53 -0.75 4.49 4.18 3dfyO1 SER 234 HB2 0.23 -0.14 0.09 -0.04 3.95 4.08 3dfyO1 SER 234 HB3 0.13 0.15 0.14 -0.04 3.93 4.30 3dfyO1 PRO 235 HA -0.28 0.16 0.53 -0.51 4.44 4.34 3dfyO1 PRO 235 HB2 -0.70 -0.00 0.09 -0.04 2.28 1.63 3dfyO1 PRO 235 HB3 -0.75 0.03 0.09 -0.04 2.02 1.35 3dfyO1 PRO 235 HG2 -1.90 -0.00 -0.02 -0.04 2.03 0.06 3dfyO1 PRO 235 HG3 -1.04 0.01 0.02 -0.04 2.03 0.98 3dfyO1 PRO 235 HD2 -0.45 -0.07 0.16 -0.04 3.68 3.28 3dfyO1 PRO 235 HD3 -0.41 0.26 0.19 -0.04 3.65 3.65 3dfyO1 PHE 236 H -0.15 -0.01 -0.38 -0.55 8.34 7.24 3dfyO1 PHE 236 HA 0.07 0.27 0.90 -0.75 4.62 5.10 3dfyO1 PHE 236 HB2 0.11 -0.13 -0.08 -0.04 3.15 3.01 3dfyO1 PHE 236 HB3 0.07 0.26 0.02 -0.04 3.06 3.37 3dfyO1 PHE 236 HD2 -0.01 0.06 -0.06 -0.04 7.28 7.23 3dfyO1 PHE 236 HE2 0.04 0.04 0.05 -0.04 7.38 7.47 3dfyO1 PHE 236 HZ 0.11 0.16 -0.07 -0.04 7.32 7.47 3dfyO1 PRO 237 HA 0.19 0.08 0.48 -0.51 4.44 4.68 3dfyO1 PRO 237 HB2 0.18 -0.05 0.08 -0.04 2.28 2.45 3dfyO1 PRO 237 HB3 0.41 0.00 0.05 -0.04 2.02 2.44 3dfyO1 PRO 237 HG2 0.28 0.09 0.14 -0.04 2.03 2.49 3dfyO1 PRO 237 HG3 0.22 0.05 0.07 -0.04 2.03 2.32 3dfyO1 PRO 237 HD2 0.19 0.22 0.13 -0.04 3.68 4.19 3dfyO1 PRO 237 HD3 0.25 0.17 0.24 -0.04 3.65 4.27 3dfyO1 VAL 238 H 0.16 0.17 0.27 -0.55 8.24 8.30 3dfyO1 VAL 238 HA 0.12 0.30 0.99 -0.75 4.13 4.79 3dfyO1 VAL 238 HB 0.09 -0.00 0.21 -0.04 2.12 2.37 3dfyO1 VAL 238 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.83 3dfyO1 VAL 238 HG23 0.16 0.06 -0.12 -0.04 0.95 1.00 3dfyO1 ALA 239 H 0.01 0.60 0.27 -0.55 8.40 8.74 3dfyO1 ALA 239 HA 0.14 0.33 1.04 -0.75 4.34 5.09 3dfyO1 ALA 239 HB3 0.05 -0.01 -0.31 -0.04 1.41 1.10 3dfyO1 ALA 240 H 0.08 0.61 0.22 -0.55 8.40 8.77 3dfyO1 ALA 240 HA 0.01 0.03 0.78 -0.75 4.34 4.41 3dfyO1 ALA 240 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 3dfyO1 ASP 241 H -0.00 0.01 0.08 -0.55 8.40 7.93 3dfyO1 ASP 241 HA 0.02 0.36 0.85 -0.75 4.63 5.10 3dfyO1 ASP 241 HB2 -0.01 0.03 -0.10 -0.04 2.71 2.59 3dfyO1 ASP 241 HB3 -0.02 -0.16 0.15 -0.04 2.70 2.63 3dfyO1 GLU 242 H -0.02 0.14 0.13 -0.55 8.60 8.30 3dfyO1 GLU 242 HA -0.01 0.13 0.32 -0.75 4.29 3.97 3dfyO1 GLU 242 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 3dfyO1 GLU 242 HB3 -0.03 0.07 0.04 -0.04 1.99 2.04 3dfyO1 GLU 242 HG2 -0.04 0.07 -0.01 -0.04 2.34 2.32 3dfyO1 GLU 242 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 3dfyO1 SER 243 H -0.00 -0.14 -0.33 -0.55 8.46 7.44 3dfyO1 SER 243 HA 0.00 0.17 0.54 -0.75 4.49 4.45 3dfyO1 SER 243 HB2 0.01 -0.15 -0.02 -0.04 3.95 3.75 3dfyO1 SER 243 HB3 0.01 0.06 0.03 -0.04 3.93 3.99 3dfyO1 ALA 244 H 0.01 0.48 -0.58 -0.55 8.40 7.77 3dfyO1 ALA 244 HA 0.03 0.09 0.81 -0.75 4.34 4.51 3dfyO1 ALA 244 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31 3dfyO1 ARG 245 H 0.02 0.08 -0.04 -0.55 8.46 7.97 3dfyO1 ARG 245 HA 0.01 0.16 0.82 -0.75 4.34 4.58 3dfyO1 ARG 245 HB2 0.02 -0.06 0.09 -0.04 1.90 1.91 3dfyO1 ARG 245 HB3 0.02 0.09 0.00 -0.04 1.80 1.87 3dfyO1 ARG 245 HG2 0.00 -0.08 -0.07 -0.04 1.67 1.48 3dfyO1 ARG 245 HG3 0.00 0.09 -0.21 -0.04 1.67 1.51 3dfyO1 ARG 245 HD2 -0.01 0.09 0.07 -0.04 3.22 3.33 3dfyO1 ARG 245 HD3 0.00 -0.05 0.03 -0.04 3.22 3.17 3dfyO1 THR 246 H 0.04 -0.00 0.14 -0.55 8.28 7.91 3dfyO1 THR 246 HA 0.03 0.32 0.94 -0.75 4.39 4.92 3dfyO1 THR 246 HB 0.12 -0.01 0.18 -0.04 4.32 4.56 3dfyO1 THR 246 HG23 0.07 0.07 -0.05 -0.04 1.22 1.27 3dfyO1 LYS 247 H -0.08 0.23 0.17 -0.55 8.42 8.19 3dfyO1 LYS 247 HA -0.07 0.13 0.36 -0.75 4.32 3.98 3dfyO1 LYS 247 HB2 -0.22 0.09 0.02 -0.04 1.87 1.73 3dfyO1 LYS 247 HB3 -0.13 0.05 0.15 -0.04 1.79 1.82 3dfyO1 LYS 247 HG2 -0.40 -0.10 0.14 -0.04 1.46 1.05 3dfyO1 LYS 247 HG3 -1.05 0.06 -0.12 -0.04 1.46 0.31 3dfyO1 LYS 247 HD2 -0.27 0.07 -0.02 -0.04 1.69 1.42 3dfyO1 LYS 247 HD3 -0.16 -0.03 0.02 -0.04 1.68 1.47 3dfyO1 LYS 247 HE2 -0.24 -0.03 0.00 -0.04 2.99 2.68 3dfyO1 LYS 247 HE3 -0.54 0.04 -0.03 -0.04 2.99 2.42 3dfyO1 PHE 248 H -0.05 0.05 -0.22 -0.55 8.34 7.58 3dfyO1 PHE 248 HA -0.00 0.15 0.47 -0.75 4.62 4.48 3dfyO1 PHE 248 HB2 -0.03 -0.03 0.04 -0.04 3.15 3.09 3dfyO1 PHE 248 HB3 -0.02 0.08 0.02 -0.04 3.06 3.10 3dfyO1 PHE 248 HD2 -0.02 -0.00 0.02 -0.04 7.28 7.23 3dfyO1 PHE 248 HE2 -0.01 0.04 -0.01 -0.04 7.38 7.36 3dfyO1 PHE 248 HZ -0.01 0.05 -0.02 -0.04 7.32 7.30 3dfyO1 ASP 249 H 0.10 0.03 -0.25 -0.55 8.40 7.74 3dfyO1 ASP 249 HA 0.06 0.10 0.47 -0.75 4.63 4.51 3dfyO1 ASP 249 HB2 0.04 0.03 0.21 -0.04 2.71 2.94 3dfyO1 ASP 249 HB3 0.03 0.37 0.21 -0.04 2.70 3.27 3dfyO1 VAL 250 H 0.02 0.35 -0.23 -0.55 8.24 7.82 3dfyO1 VAL 250 HA 0.03 0.04 0.36 -0.75 4.13 3.80 3dfyO1 VAL 250 HB -0.00 0.08 0.06 -0.04 2.12 2.21 3dfyO1 VAL 250 HG13 0.02 0.02 -0.14 -0.04 0.97 0.82 3dfyO1 VAL 250 HG23 0.03 0.02 -0.11 -0.04 0.95 0.84 3dfyO1 MET 251 H 0.01 0.41 -0.16 -0.55 8.47 8.19 3dfyO1 MET 251 HA 0.01 0.08 0.38 -0.75 4.52 4.24 3dfyO1 MET 251 HB2 -0.01 0.05 0.12 -0.04 2.15 2.27 3dfyO1 MET 251 HB3 0.07 0.04 0.09 -0.04 2.03 2.19 3dfyO1 MET 251 HG2 0.04 -0.02 -0.01 -0.04 2.63 2.61 3dfyO1 MET 251 HG3 0.04 -0.01 -0.06 -0.04 2.56 2.49 3dfyO1 MET 251 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 3dfyO1 ARG 252 H 0.05 0.38 -0.36 -0.55 8.46 7.98 3dfyO1 ARG 252 HA 0.04 0.04 0.42 -0.75 4.34 4.08 3dfyO1 ARG 252 HB2 0.05 0.03 0.14 -0.04 1.90 2.08 3dfyO1 ARG 252 HB3 0.04 0.16 0.17 -0.04 1.80 2.13 3dfyO1 ARG 252 HG2 0.03 -0.02 -0.13 -0.04 1.67 1.50 3dfyO1 ARG 252 HG3 0.03 -0.01 0.04 -0.04 1.67 1.68 3dfyO1 ARG 252 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 3dfyO1 ARG 252 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 3dfyO1 LEU 253 H 0.03 0.48 -0.09 -0.55 8.37 8.25 3dfyO1 LEU 253 HA 0.03 -0.03 0.39 -0.75 4.35 3.99 3dfyO1 LEU 253 HB2 0.03 0.15 0.12 -0.04 1.64 1.90 3dfyO1 LEU 253 HB3 0.04 -0.07 -0.03 -0.04 1.64 1.53 3dfyO1 LEU 253 HG 0.03 0.29 0.04 -0.04 1.64 1.96 3dfyO1 LEU 253 HD13 0.03 -0.03 -0.21 -0.04 0.93 0.68 3dfyO1 LEU 253 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.80 3dfyO1 VAL 254 H 0.02 0.52 -0.28 -0.55 8.24 7.96 3dfyO1 VAL 254 HA 0.02 0.06 0.45 -0.75 4.13 3.91 3dfyO1 VAL 254 HB 0.02 0.05 0.15 -0.04 2.12 2.29 3dfyO1 VAL 254 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 3dfyO1 VAL 254 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 3dfyO1 LYS 255 H 0.02 0.61 0.01 -0.55 8.42 8.51 3dfyO1 LYS 255 HA 0.02 0.04 0.42 -0.75 4.32 4.05 3dfyO1 LYS 255 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 3dfyO1 LYS 255 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 3dfyO1 LYS 255 HG2 0.02 -0.03 0.05 -0.04 1.46 1.47 3dfyO1 LYS 255 HG3 0.02 0.11 0.10 -0.04 1.46 1.65 3dfyO1 LYS 255 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.55 3dfyO1 LYS 255 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.62 3dfyO1 LYS 255 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3dfyO1 LYS 255 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 3dfyO1 GLU 256 H 0.03 0.38 -0.43 -0.55 8.60 8.04 3dfyO1 GLU 256 HA 0.02 0.09 0.61 -0.75 4.29 4.26 3dfyO1 GLU 256 HB2 0.03 -0.01 0.03 -0.04 2.09 2.10 3dfyO1 GLU 256 HB3 0.03 -0.09 0.03 -0.04 1.99 1.91 3dfyO1 GLU 256 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 3dfyO1 GLU 256 HG3 0.02 -0.11 -0.06 -0.04 2.34 2.15 3dfyO1 GLU 257 H 0.03 0.32 -0.32 -0.55 8.60 8.08 3dfyO1 GLU 257 HA 0.03 0.05 0.35 -0.75 4.29 3.97 3dfyO1 GLU 257 HB2 0.04 0.11 0.04 -0.04 2.09 2.24 3dfyO1 GLU 257 HB3 0.05 -0.04 0.16 -0.04 1.99 2.12 3dfyO1 GLU 257 HG2 0.03 0.03 0.02 -0.04 2.34 2.37 3dfyO1 GLU 257 HG3 0.03 0.08 -0.32 -0.04 2.34 2.09 3dfyO1 ALA 258 H 0.04 0.38 -0.03 -0.55 8.40 8.24 3dfyO1 ALA 258 HA 0.06 0.16 0.53 -0.75 4.34 4.34 3dfyO1 ALA 258 HB3 0.04 -0.06 -0.00 -0.04 1.41 1.35 3dfyO1 VAL 259 H 0.05 0.17 -0.05 -0.55 8.24 7.86 3dfyO1 VAL 259 HA 0.07 0.25 0.92 -0.75 4.13 4.61 3dfyO1 VAL 259 HB 0.10 0.10 0.15 -0.04 2.12 2.43 3dfyO1 VAL 259 HG13 0.05 -0.06 -0.40 -0.04 0.97 0.53 3dfyO1 VAL 259 HG23 0.06 -0.02 -0.17 -0.04 0.95 0.79 3dfyO1 ASP 260 H 0.13 0.46 0.38 -0.55 8.40 8.82 3dfyO1 ASP 260 HA 0.06 0.24 0.78 -0.75 4.63 4.95 3dfyO1 ASP 260 HB2 0.28 -0.08 0.15 -0.04 2.71 3.02 3dfyO1 ASP 260 HB3 0.18 0.04 0.11 -0.04 2.70 2.98 3dfyO1 TYR 261 H 0.23 0.36 0.30 -0.55 8.29 8.63 3dfyO1 TYR 261 HA 0.07 0.42 1.02 -0.75 4.56 5.32 3dfyO1 TYR 261 HB2 0.08 -0.06 -0.30 -0.04 3.06 2.74 3dfyO1 TYR 261 HB3 0.08 -0.08 -0.29 -0.04 2.98 2.65 3dfyO1 TYR 261 HD2 0.12 -0.09 -0.41 -0.04 7.15 6.72 3dfyO1 TYR 261 HE2 0.19 0.05 -0.14 -0.04 6.85 6.92 3dfyO1 VAL 262 H 0.21 0.57 0.30 -0.55 8.24 8.77 3dfyO1 VAL 262 HA 0.11 0.07 0.92 -0.75 4.13 4.48 3dfyO1 VAL 262 HB 0.09 0.08 0.04 -0.04 2.12 2.30 3dfyO1 VAL 262 HG13 0.09 -0.03 -0.31 -0.04 0.97 0.67 3dfyO1 VAL 262 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.80 3dfyO1 ASN 263 H 0.08 0.75 0.24 -0.55 8.53 9.05 3dfyO1 ASN 263 HA 0.12 0.20 0.83 -0.75 4.76 5.15 3dfyO1 ASN 263 HB2 0.04 -0.03 -0.14 -0.04 2.88 2.71 3dfyO1 ASN 263 HB3 0.03 -0.05 0.13 -0.04 2.79 2.86 3dfyO1 ASN 263 HD21 -0.02 -0.05 -0.16 -0.04 7.03 6.77 3dfyO1 ASN 263 HD22 -0.01 -0.07 -0.13 -0.04 7.74 7.49 3dfyO1 ILE 264 H 0.13 0.63 0.25 -0.55 8.25 8.71 3dfyO1 ILE 264 HA 0.04 0.15 0.56 -0.75 4.18 4.18 3dfyO1 ILE 264 HB 0.19 0.05 0.10 -0.04 1.89 2.19 3dfyO1 ILE 264 HG12 0.11 -0.01 -0.13 -0.04 1.49 1.43 3dfyO1 ILE 264 HG13 0.22 0.08 -0.11 -0.04 1.21 1.35 3dfyO1 ILE 264 HG23 -0.00 -0.04 -0.27 -0.04 0.93 0.58 3dfyO1 ILE 264 HD13 0.32 0.01 -0.12 -0.04 0.88 1.05 3dfyO1 LYS 265 H -0.03 0.35 0.14 -0.55 8.42 8.33 3dfyO1 LYS 265 HA -0.09 0.24 0.71 -0.75 4.32 4.42 3dfyO1 LYS 265 HB2 -0.03 0.08 0.02 -0.04 1.87 1.90 3dfyO1 LYS 265 HB3 -0.05 -0.18 -0.11 -0.04 1.79 1.40 3dfyO1 LYS 265 HG2 -0.05 -0.05 -0.48 -0.04 1.46 0.84 3dfyO1 LYS 265 HG3 -0.03 0.11 -0.46 -0.04 1.46 1.04 3dfyO1 LYS 265 HD2 -0.02 0.01 -0.17 -0.04 1.69 1.47 3dfyO1 LYS 265 HD3 -0.02 -0.06 -0.28 -0.04 1.68 1.28 3dfyO1 LYS 265 HE2 -0.02 -0.10 0.01 -0.04 2.99 2.83 3dfyO1 LYS 265 HE3 -0.02 0.01 -0.13 -0.04 2.99 2.81 3dfyO1 LEU 266 H -0.14 0.29 0.07 -0.55 8.37 8.04 3dfyO1 LEU 266 HA -0.17 0.17 0.38 -0.75 4.35 3.97 3dfyO1 LEU 266 HB2 -0.14 -0.02 0.04 -0.04 1.64 1.49 3dfyO1 LEU 266 HB3 -0.14 -0.02 -0.04 -0.04 1.64 1.40 3dfyO1 LEU 266 HG -0.25 0.03 -0.01 -0.04 1.64 1.37 3dfyO1 LEU 266 HD13 -0.16 0.02 -0.19 -0.04 0.93 0.56 3dfyO1 LEU 266 HD23 -0.67 0.01 -0.16 -0.04 0.89 0.03 3dfyO1 MET 267 H -0.07 0.07 -0.29 -0.55 8.47 7.64 3dfyO1 MET 267 HA -0.02 0.08 0.32 -0.75 4.52 4.13 3dfyO1 MET 267 HB2 -0.02 0.01 -0.06 -0.04 2.15 2.04 3dfyO1 MET 267 HB3 -0.01 0.06 0.03 -0.04 2.03 2.07 3dfyO1 MET 267 HG2 -0.05 -0.05 0.05 -0.04 2.63 2.54 3dfyO1 MET 267 HG3 -0.02 0.06 0.10 -0.04 2.56 2.66 3dfyO1 MET 267 HE3 -0.06 -0.00 -0.04 -0.04 2.10 1.96 3dfyO1 LYS 268 H -0.04 0.33 -0.53 -0.55 8.42 7.63 3dfyO1 LYS 268 HA 0.00 0.12 0.81 -0.75 4.32 4.50 3dfyO1 LYS 268 HB2 -0.02 0.06 0.18 -0.04 1.87 2.06 3dfyO1 LYS 268 HB3 0.00 0.06 0.06 -0.04 1.79 1.87 3dfyO1 LYS 268 HG2 -0.01 -0.00 -0.10 -0.04 1.46 1.31 3dfyO1 LYS 268 HG3 -0.01 -0.18 -0.15 -0.04 1.46 1.08 3dfyO1 LYS 268 HD2 -0.00 0.10 -0.12 -0.04 1.69 1.63 3dfyO1 LYS 268 HD3 -0.01 -0.12 -0.18 -0.04 1.68 1.33 3dfyO1 LYS 268 HE2 -0.01 -0.20 -0.06 -0.04 2.99 2.67 3dfyO1 LYS 268 HE3 -0.01 -0.02 0.12 -0.04 2.99 3.05 3dfyO1 SER 269 H -0.04 0.18 0.13 -0.55 8.46 8.18 3dfyO1 SER 269 HA 0.00 0.26 0.93 -0.75 4.49 4.93 3dfyO1 SER 269 HB2 -0.07 -0.01 0.00 -0.04 3.95 3.83 3dfyO1 SER 269 HB3 -0.03 -0.25 -0.07 -0.04 3.93 3.54 3dfyO1 GLY 270 H -0.06 0.58 0.18 -0.55 8.43 8.58 3dfyO1 GLY 270 HA2 -0.07 -0.00 0.35 -0.51 4.01 3.77 3dfyO1 GLY 270 HA3 -0.07 0.12 0.49 -0.51 4.01 4.05 3dfyO1 ILE 271 H -0.19 0.19 0.10 -0.55 8.25 7.81 3dfyO1 ILE 271 HA -0.19 0.11 0.47 -0.75 4.18 3.82 3dfyO1 ILE 271 HB -0.31 0.00 0.04 -0.04 1.89 1.58 3dfyO1 ILE 271 HG12 0.01 0.02 -0.04 -0.04 1.49 1.43 3dfyO1 ILE 271 HG13 -0.01 -0.07 0.01 -0.04 1.21 1.10 3dfyO1 ILE 271 HG23 0.26 0.03 -0.15 -0.04 0.93 1.04 3dfyO1 ILE 271 HD13 0.35 0.02 -0.13 -0.04 0.88 1.07 3dfyO1 SER 272 H -0.28 0.10 -0.10 -0.55 8.46 7.62 3dfyO1 SER 272 HA 0.10 0.14 0.38 -0.75 4.49 4.36 3dfyO1 SER 272 HB2 0.08 0.07 -0.04 -0.04 3.95 4.02 3dfyO1 SER 272 HB3 -0.14 0.02 0.05 -0.04 3.93 3.81 3dfyO1 ASP 273 H -0.03 0.30 -0.08 -0.55 8.40 8.04 3dfyO1 ASP 273 HA -0.02 0.05 0.44 -0.75 4.63 4.34 3dfyO1 ASP 273 HB2 -0.02 0.39 0.19 -0.04 2.71 3.23 3dfyO1 ASP 273 HB3 -0.02 -0.12 0.06 -0.04 2.70 2.58 3dfyO1 ALA 274 H -0.04 0.29 -0.60 -0.55 8.40 7.50 3dfyO1 ALA 274 HA 0.02 0.00 0.27 -0.75 4.34 3.87 3dfyO1 ALA 274 HB3 -0.29 0.03 -0.02 -0.04 1.41 1.09 3dfyO1 LEU 275 H 0.17 0.49 -0.26 -0.55 8.37 8.22 3dfyO1 LEU 275 HA 0.31 0.05 0.41 -0.75 4.35 4.37 3dfyO1 LEU 275 HB2 0.20 0.13 0.17 -0.04 1.64 2.09 3dfyO1 LEU 275 HB3 0.17 0.00 0.00 -0.04 1.64 1.77 3dfyO1 LEU 275 HG 0.45 0.10 0.08 -0.04 1.64 2.23 3dfyO1 LEU 275 HD13 0.34 -0.03 -0.05 -0.04 0.93 1.15 3dfyO1 LEU 275 HD23 0.17 0.00 0.01 -0.04 0.89 1.02 3dfyO1 ALA 276 H 0.07 0.30 -0.29 -0.55 8.40 7.94 3dfyO1 ALA 276 HA 0.03 0.08 0.44 -0.75 4.34 4.13 3dfyO1 ALA 276 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 3dfyO1 ILE 277 H 0.04 0.66 -0.08 -0.55 8.25 8.32 3dfyO1 ILE 277 HA 0.01 -0.01 0.34 -0.75 4.18 3.76 3dfyO1 ILE 277 HB 0.08 0.09 0.05 -0.04 1.89 2.06 3dfyO1 ILE 277 HG12 0.01 -0.05 -0.12 -0.04 1.49 1.28 3dfyO1 ILE 277 HG13 -0.00 0.07 -0.05 -0.04 1.21 1.19 3dfyO1 ILE 277 HG23 0.06 -0.00 -0.20 -0.04 0.93 0.75 3dfyO1 ILE 277 HD13 0.02 -0.04 -0.39 -0.04 0.88 0.43 3dfyO1 VAL 278 H 0.10 0.44 -0.31 -0.55 8.24 7.92 3dfyO1 VAL 278 HA -0.01 0.02 0.33 -0.75 4.13 3.72 3dfyO1 VAL 278 HB 0.07 0.14 0.13 -0.04 2.12 2.42 3dfyO1 VAL 278 HG13 -0.09 0.01 -0.16 -0.04 0.97 0.69 3dfyO1 VAL 278 HG23 0.08 0.01 -0.02 -0.04 0.95 0.98 3dfyO1 GLU 279 H 0.02 0.38 -0.17 -0.55 8.60 8.29 3dfyO1 GLU 279 HA -0.01 0.06 0.39 -0.75 4.29 3.98 3dfyO1 GLU 279 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 3dfyO1 GLU 279 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 3dfyO1 GLU 279 HG2 0.03 0.19 0.10 -0.04 2.34 2.62 3dfyO1 GLU 279 HG3 0.02 -0.07 0.01 -0.04 2.34 2.26 3dfyO1 ILE 280 H -0.00 0.58 -0.12 -0.55 8.25 8.15 3dfyO1 ILE 280 HA -0.01 0.03 0.33 -0.75 4.18 3.77 3dfyO1 ILE 280 HB -0.00 0.04 0.10 -0.04 1.89 1.98 3dfyO1 ILE 280 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.38 3dfyO1 ILE 280 HG13 -0.02 0.18 0.04 -0.04 1.21 1.37 3dfyO1 ILE 280 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.65 3dfyO1 ILE 280 HD13 -0.05 -0.07 -0.13 -0.04 0.88 0.59 3dfyO1 ALA 281 H -0.01 0.69 -0.16 -0.55 8.40 8.37 3dfyO1 ALA 281 HA -0.02 -0.04 0.30 -0.75 4.34 3.83 3dfyO1 ALA 281 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 3dfyO1 GLU 282 H -0.04 0.56 -0.12 -0.55 8.60 8.46 3dfyO1 GLU 282 HA -0.05 0.07 0.49 -0.75 4.29 4.04 3dfyO1 GLU 282 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 3dfyO1 GLU 282 HB3 -0.04 -0.05 0.14 -0.04 1.99 2.00 3dfyO1 GLU 282 HG2 -0.08 -0.01 0.05 -0.04 2.34 2.25 3dfyO1 GLU 282 HG3 -0.07 0.27 0.15 -0.04 2.34 2.64 3dfyO1 SER 283 H -0.02 0.38 -0.63 -0.55 8.46 7.64 3dfyO1 SER 283 HA -0.02 0.11 0.81 -0.75 4.49 4.64 3dfyO1 SER 283 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 3dfyO1 SER 283 HB3 -0.01 -0.11 0.16 -0.04 3.93 3.94 3dfyO1 SER 284 H -0.02 0.37 -0.18 -0.55 8.46 8.08 3dfyO1 SER 284 HA -0.01 0.16 0.81 -0.75 4.49 4.70 3dfyO1 SER 284 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.04 3dfyO1 SER 284 HB3 -0.00 0.00 -0.14 -0.04 3.93 3.75 3dfyO1 GLY 285 H -0.03 0.17 0.03 -0.55 8.43 8.06 3dfyO1 GLY 285 HA2 -0.03 -0.00 0.31 -0.51 4.01 3.78 3dfyO1 GLY 285 HA3 -0.02 0.06 0.47 -0.51 4.01 4.01 3dfyO1 LEU 286 H -0.04 0.25 -0.12 -0.55 8.37 7.92 3dfyO1 LEU 286 HA -0.06 0.21 0.65 -0.75 4.35 4.39 3dfyO1 LEU 286 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.57 3dfyO1 LEU 286 HB3 -0.04 -0.13 -0.01 -0.04 1.64 1.43 3dfyO1 LEU 286 HG -0.01 0.03 -0.19 -0.04 1.64 1.44 3dfyO1 LEU 286 HD13 0.01 0.01 -0.26 -0.04 0.93 0.66 3dfyO1 LEU 286 HD23 0.02 -0.04 -0.16 -0.04 0.89 0.66 3dfyO1 LYS 287 H -0.26 0.65 0.41 -0.55 8.42 8.65 3dfyO1 LYS 287 HA -0.26 0.17 0.79 -0.75 4.32 4.27 3dfyO1 LYS 287 HB2 -1.56 0.04 0.09 -0.04 1.87 0.41 3dfyO1 LYS 287 HB3 -1.23 -0.09 0.06 -0.04 1.79 0.49 3dfyO1 LYS 287 HG2 -0.26 0.11 -0.05 -0.04 1.46 1.22 3dfyO1 LYS 287 HG3 -0.33 -0.02 0.01 -0.04 1.46 1.08 3dfyO1 LYS 287 HD2 -0.16 -0.07 0.06 -0.04 1.69 1.47 3dfyO1 LYS 287 HD3 -0.17 0.07 0.01 -0.04 1.68 1.56 3dfyO1 LYS 287 HE2 -0.06 0.04 -0.03 -0.04 2.99 2.90 3dfyO1 LYS 287 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 3dfyO1 LEU 288 H -0.09 0.24 0.26 -0.55 8.37 8.24 3dfyO1 LEU 288 HA 0.21 0.19 1.17 -0.75 4.35 5.17 3dfyO1 LEU 288 HB2 -0.08 0.22 0.04 -0.04 1.64 1.78 3dfyO1 LEU 288 HB3 0.32 -0.06 0.00 -0.04 1.64 1.87 3dfyO1 LEU 288 HG -0.05 0.06 -0.39 -0.04 1.64 1.22 3dfyO1 LEU 288 HD13 -0.13 0.02 -0.08 -0.04 0.93 0.70 3dfyO1 LEU 288 HD23 0.10 -0.00 -0.09 -0.04 0.89 0.86 3dfyO1 MET 289 H 0.36 0.58 0.44 -0.55 8.47 9.30 3dfyO1 MET 289 HA 0.26 0.21 0.80 -0.75 4.52 5.04 3dfyO1 MET 289 HB2 0.15 0.02 -0.03 -0.04 2.15 2.25 3dfyO1 MET 289 HB3 0.30 0.03 -0.17 -0.04 2.03 2.16 3dfyO1 MET 289 HG2 0.17 0.03 -0.19 -0.04 2.63 2.60 3dfyO1 MET 289 HG3 0.06 -0.07 -0.39 -0.04 2.56 2.13 3dfyO1 MET 289 HE3 -0.01 -0.00 -0.26 -0.04 2.10 1.78 3dfyO1 ILE 290 H -0.21 0.47 0.29 -0.55 8.25 8.24 3dfyO1 ILE 290 HA -0.25 0.32 1.03 -0.75 4.18 4.53 3dfyO1 ILE 290 HB -1.98 0.02 -0.09 -0.04 1.89 -0.19 3dfyO1 ILE 290 HG12 -0.24 0.01 -0.14 -0.04 1.49 1.08 3dfyO1 ILE 290 HG13 -0.29 0.12 0.09 -0.04 1.21 1.08 3dfyO1 ILE 290 HG23 -0.46 0.01 0.03 -0.04 0.93 0.47 3dfyO1 ILE 290 HD13 -0.20 -0.02 -0.06 -0.04 0.88 0.56 3dfyO1 GLY 291 H -0.11 0.55 0.20 -0.55 8.43 8.52 3dfyO1 GLY 291 HA2 -0.04 0.34 0.93 -0.51 4.01 4.72 3dfyO1 GLY 291 HA3 -0.04 -0.02 0.32 -0.51 4.01 3.76 3dfyO1 CYS 292 H -0.02 0.32 0.24 -0.55 8.50 8.49 3dfyO1 CYS 292 HA -0.05 -0.00 0.65 -0.75 4.58 4.42 3dfyO1 CYS 292 HB2 -0.03 -0.25 0.09 -0.04 2.97 2.75 3dfyO1 CYS 292 HB3 -0.04 0.13 -0.15 -0.04 2.97 2.87 3dfyO1 MET 293 H -0.02 -0.03 0.05 -0.55 8.47 7.93 3dfyO1 MET 293 HA 0.01 0.25 0.82 -0.75 4.52 4.85 3dfyO1 MET 293 HB2 0.00 -0.13 0.23 -0.04 2.15 2.21 3dfyO1 MET 293 HB3 0.02 0.14 0.10 -0.04 2.03 2.25 3dfyO1 MET 293 HG2 -0.01 -0.19 -0.21 -0.04 2.63 2.18 3dfyO1 MET 293 HG3 0.00 0.15 -0.03 -0.04 2.56 2.65 3dfyO1 MET 293 HE3 -0.01 -0.03 -0.17 -0.04 2.10 1.86 3dfyO1 GLY 294 H 0.02 0.16 0.06 -0.55 8.43 8.12 3dfyO1 GLY 294 HA2 0.07 0.29 0.83 -0.51 4.01 4.69 3dfyO1 GLY 294 HA3 0.07 0.08 0.29 -0.51 4.01 3.94 3dfyO1 GLU 295 H -0.02 -0.05 -0.21 -0.55 8.60 7.78 3dfyO1 GLU 295 HA -0.08 0.04 0.29 -0.75 4.29 3.79 3dfyO1 GLU 295 HB2 -0.06 -0.02 -0.09 -0.04 2.09 1.88 3dfyO1 GLU 295 HB3 -0.11 -0.05 -0.14 -0.04 1.99 1.65 3dfyO1 GLU 295 HG2 -0.09 0.12 -0.17 -0.04 2.34 2.16 3dfyO1 GLU 295 HG3 -0.05 0.01 -0.08 -0.04 2.34 2.18 3dfyO1 SER 296 H -0.24 0.02 0.05 -0.55 8.46 7.74 3dfyO1 SER 296 HA -0.33 0.31 0.54 -0.75 4.49 4.26 3dfyO1 SER 296 HB2 -0.88 0.01 0.13 -0.04 3.95 3.17 3dfyO1 SER 296 HB3 -1.67 0.17 0.02 -0.04 3.93 2.40 3dfyO1 SER 297 H -0.23 0.29 0.08 -0.55 8.46 8.05 3dfyO1 SER 297 HA -0.10 0.13 0.29 -0.75 4.49 4.05 3dfyO1 SER 297 HB2 -0.16 0.21 0.14 -0.04 3.95 4.10 3dfyO1 SER 297 HB3 -0.31 0.00 0.13 -0.04 3.93 3.71 3dfyO1 LEU 298 H -0.21 0.13 -0.20 -0.55 8.37 7.55 3dfyO1 LEU 298 HA -0.13 0.22 0.28 -0.75 4.35 3.97 3dfyO1 LEU 298 HB2 -0.13 0.08 0.02 -0.04 1.64 1.57 3dfyO1 LEU 298 HB3 -0.08 -0.09 -0.08 -0.04 1.64 1.35 3dfyO1 LEU 298 HG -0.02 0.07 0.00 -0.04 1.64 1.65 3dfyO1 LEU 298 HD13 -0.11 0.03 -0.05 -0.04 0.93 0.76 3dfyO1 LEU 298 HD23 0.05 -0.02 -0.47 -0.04 0.89 0.40 3dfyO1 GLY 299 H -0.15 0.06 -0.52 -0.55 8.43 7.28 3dfyO1 GLY 299 HA2 -0.12 0.10 0.49 -0.51 4.01 3.97 3dfyO1 GLY 299 HA3 -0.11 -0.06 0.21 -0.51 4.01 3.54 3dfyO1 ILE 300 H -0.15 0.69 -0.15 -0.55 8.25 8.09 3dfyO1 ILE 300 HA -0.17 -0.04 0.34 -0.75 4.18 3.55 3dfyO1 ILE 300 HB -0.24 0.10 -0.10 -0.04 1.89 1.60 3dfyO1 ILE 300 HG12 -0.23 0.15 -0.19 -0.04 1.49 1.18 3dfyO1 ILE 300 HG13 -0.22 -0.00 -0.04 -0.04 1.21 0.90 3dfyO1 ILE 300 HG23 -0.52 0.07 -0.27 -0.04 0.93 0.16 3dfyO1 ILE 300 HD13 -0.03 -0.04 -0.12 -0.04 0.88 0.65 3dfyO1 ASN 301 H -0.06 0.33 -0.58 -0.55 8.53 7.68 3dfyO1 ASN 301 HA -0.07 0.03 0.27 -0.75 4.76 4.24 3dfyO1 ASN 301 HB2 0.22 0.02 0.13 -0.04 2.88 3.20 3dfyO1 ASN 301 HB3 -0.02 0.33 0.06 -0.04 2.79 3.12 3dfyO1 ASN 301 HD21 0.22 0.03 0.00 -0.04 7.03 7.25 3dfyO1 ASN 301 HD22 0.11 0.11 -0.08 -0.04 7.74 7.84 3dfyO1 GLN 302 H -0.35 0.39 -0.44 -0.55 8.47 7.52 3dfyO1 GLN 302 HA -1.67 0.06 0.42 -0.75 4.36 2.42 3dfyO1 GLN 302 HB2 -0.36 0.03 0.15 -0.04 2.15 1.93 3dfyO1 GLN 302 HB3 -0.62 -0.06 0.05 -0.04 2.02 1.35 3dfyO1 GLN 302 HG2 -1.15 0.04 0.12 -0.04 2.40 1.36 3dfyO1 GLN 302 HG3 -0.44 0.14 0.21 -0.04 2.39 2.25 3dfyO1 GLN 302 HE21 -0.08 0.34 0.20 -0.04 6.97 7.39 3dfyO1 GLN 302 HE22 -0.18 0.19 0.18 -0.04 7.69 7.84 3dfyO1 SER 303 H -0.22 0.24 -0.12 -0.55 8.46 7.81 3dfyO1 SER 303 HA -0.02 0.03 0.42 -0.75 4.49 4.16 3dfyO1 SER 303 HB2 -0.15 0.10 0.07 -0.04 3.95 3.94 3dfyO1 SER 303 HB3 -0.11 0.04 -0.04 -0.04 3.93 3.78 3dfyO1 VAL 304 H -0.24 0.52 -0.21 -0.55 8.24 7.76 3dfyO1 VAL 304 HA -0.21 0.06 0.30 -0.75 4.13 3.52 3dfyO1 VAL 304 HB -0.50 0.03 0.06 -0.04 2.12 1.67 3dfyO1 VAL 304 HG13 -0.51 0.01 -0.28 -0.04 0.97 0.15 3dfyO1 VAL 304 HG23 -0.99 0.03 -0.15 -0.04 0.95 -0.20 3dfyO1 HIS 305 H 0.10 0.56 -0.12 -0.55 8.41 8.41 3dfyO1 HIS 305 HA 0.00 0.05 0.41 -0.75 4.63 4.33 3dfyO1 HIS 305 HB2 0.27 0.17 0.13 -0.04 3.26 3.80 3dfyO1 HIS 305 HB3 0.19 -0.10 -0.06 -0.04 3.20 3.19 3dfyO1 HIS 305 HD2 0.14 0.13 0.05 -0.04 6.97 7.24 3dfyO1 HIS 305 HE1 0.04 0.05 0.09 -0.04 7.75 7.89 3dfyO1 PHE 306 H 0.29 0.37 -0.34 -0.55 8.34 8.11 3dfyO1 PHE 306 HA 0.16 0.05 0.37 -0.75 4.62 4.45 3dfyO1 PHE 306 HB2 0.12 0.08 0.10 -0.04 3.15 3.41 3dfyO1 PHE 306 HB3 0.09 0.06 0.09 -0.04 3.06 3.25 3dfyO1 PHE 306 HD2 0.27 0.00 -0.14 -0.04 7.28 7.37 3dfyO1 PHE 306 HE2 0.24 0.04 -0.10 -0.04 7.38 7.52 3dfyO1 PHE 306 HZ 0.11 0.04 -0.41 -0.04 7.32 7.02 3dfyO1 ALA 307 H 0.21 0.66 -0.14 -0.55 8.40 8.58 3dfyO1 ALA 307 HA 0.55 -0.04 0.37 -0.75 4.34 4.47 3dfyO1 ALA 307 HB3 0.23 0.00 -0.00 -0.04 1.41 1.60 3dfyO1 LEU 308 H -0.01 0.58 -0.14 -0.55 8.37 8.25 3dfyO1 LEU 308 HA -0.03 0.08 0.35 -0.75 4.35 4.00 3dfyO1 LEU 308 HB2 -0.14 -0.09 0.09 -0.04 1.64 1.46 3dfyO1 LEU 308 HB3 -0.12 0.15 -0.09 -0.04 1.64 1.53 3dfyO1 LEU 308 HG -0.15 -0.00 -0.15 -0.04 1.64 1.29 3dfyO1 LEU 308 HD13 -0.24 -0.04 -0.27 -0.04 0.93 0.34 3dfyO1 LEU 308 HD23 -0.09 0.06 -0.44 -0.04 0.89 0.37 3dfyO1 GLY 309 H -0.03 0.54 -0.09 -0.55 8.43 8.30 3dfyO1 GLY 309 HA2 -0.05 -0.04 0.40 -0.51 4.01 3.81 3dfyO1 GLY 309 HA3 -0.06 0.04 0.36 -0.51 4.01 3.84 3dfyO1 THR 310 H -0.18 0.45 -0.04 -0.55 8.28 7.96 3dfyO1 THR 310 HA -0.14 0.23 0.54 -0.75 4.39 4.27 3dfyO1 THR 310 HB -0.25 -0.00 0.04 -0.04 4.32 4.06 3dfyO1 THR 310 HG23 -0.68 0.01 0.07 -0.04 1.22 0.58 3dfyO1 GLY 311 H -0.02 0.28 -0.32 -0.55 8.43 7.82 3dfyO1 GLY 311 HA2 0.04 0.11 0.29 -0.51 4.01 3.94 3dfyO1 GLY 311 HA3 -0.03 0.07 0.30 -0.51 4.01 3.85 3dfyO1 ALA 312 H -0.27 -0.04 -0.34 -0.55 8.40 7.21 3dfyO1 ALA 312 HA -0.24 0.27 0.50 -0.75 4.34 4.11 3dfyO1 ALA 312 HB3 -0.55 -0.01 -0.03 -0.04 1.41 0.78 3dfyO1 PHE 313 H -0.05 0.09 -0.30 -0.55 8.34 7.53 3dfyO1 PHE 313 HA -0.03 0.24 0.95 -0.75 4.62 5.03 3dfyO1 PHE 313 HB2 -0.36 -0.00 -0.10 -0.04 3.15 2.65 3dfyO1 PHE 313 HB3 -0.25 0.07 -0.07 -0.04 3.06 2.77 3dfyO1 PHE 313 HD2 0.11 0.01 -0.36 -0.04 7.28 7.00 3dfyO1 PHE 313 HE2 0.21 0.01 -0.21 -0.04 7.38 7.35 3dfyO1 PHE 313 HZ 0.42 -0.03 -0.16 -0.04 7.32 7.50 3dfyO1 GLU 314 H 0.11 0.56 0.37 -0.55 8.60 9.10 3dfyO1 GLU 314 HA -0.16 0.13 0.54 -0.75 4.29 4.05 3dfyO1 GLU 314 HB2 0.27 0.02 0.18 -0.04 2.09 2.52 3dfyO1 GLU 314 HB3 -0.32 -0.02 -0.01 -0.04 1.99 1.60 3dfyO1 GLU 314 HG2 -0.04 0.01 0.08 -0.04 2.34 2.36 3dfyO1 GLU 314 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 3dfyO1 PHE 315 H 0.11 0.16 0.17 -0.55 8.34 8.23 3dfyO1 PHE 315 HA 0.02 0.28 0.82 -0.75 4.62 4.98 3dfyO1 PHE 315 HB2 0.01 -0.09 -0.05 -0.04 3.15 2.98 3dfyO1 PHE 315 HB3 0.01 -0.04 -0.11 -0.04 3.06 2.87 3dfyO1 PHE 315 HD2 0.06 -0.03 -0.12 -0.04 7.28 7.15 3dfyO1 PHE 315 HE2 0.07 0.05 -0.09 -0.04 7.38 7.37 3dfyO1 PHE 315 HZ 0.04 0.03 -0.05 -0.04 7.32 7.29 3dfyO1 HIS 316 H 0.28 0.38 0.17 -0.55 8.41 8.69 3dfyO1 HIS 316 HA 0.01 0.11 1.01 -0.75 4.63 5.01 3dfyO1 HIS 316 HB2 0.07 0.25 0.06 -0.04 3.26 3.59 3dfyO1 HIS 316 HB3 -0.01 -0.09 -0.08 -0.04 3.20 2.98 3dfyO1 HIS 316 HD2 -0.03 -0.08 -0.12 -0.04 6.97 6.70 3dfyO1 HIS 316 HE1 0.06 0.20 -0.11 -0.04 7.75 7.85 3dfyO1 ASP 317 H 0.02 0.92 0.20 -0.55 8.40 9.00 3dfyO1 ASP 317 HA 0.07 0.09 0.81 -0.75 4.63 4.84 3dfyO1 ASP 317 HB2 0.02 0.04 -0.11 -0.04 2.71 2.62 3dfyO1 ASP 317 HB3 -0.00 0.05 0.14 -0.04 2.70 2.85 3dfyO1 LEU 318 H 0.09 0.32 -0.29 -0.55 8.37 7.95 3dfyO1 LEU 318 HA 0.03 0.04 0.71 -0.75 4.35 4.37 3dfyO1 LEU 318 HB2 0.04 0.12 0.02 -0.04 1.64 1.78 3dfyO1 LEU 318 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.49 3dfyO1 LEU 318 HG 0.03 -0.04 -0.36 -0.04 1.64 1.22 3dfyO1 LEU 318 HD13 -0.08 0.02 -0.24 -0.04 0.93 0.60 3dfyO1 LEU 318 HD23 -0.07 -0.00 -0.30 -0.04 0.89 0.47 3dfyO1 ASP 319 H 0.06 0.14 -0.16 -0.55 8.40 7.89 3dfyO1 ASP 319 HA 0.10 0.32 0.94 -0.75 4.63 5.24 3dfyO1 ASP 319 HB2 -0.07 0.06 0.11 -0.04 2.71 2.76 3dfyO1 ASP 319 HB3 -0.01 0.35 -0.05 -0.04 2.70 2.95 3dfyO1 SER 320 H 0.09 0.04 -0.07 -0.55 8.46 7.98 3dfyO1 SER 320 HA 0.07 0.12 0.28 -0.75 4.49 4.21 3dfyO1 SER 320 HB2 0.05 0.03 -0.07 -0.04 3.95 3.92 3dfyO1 SER 320 HB3 0.05 0.09 -0.00 -0.04 3.93 4.03 3dfyO1 HIS 321 H 0.41 0.03 -0.42 -0.55 8.41 7.89 3dfyO1 HIS 321 HA -0.08 0.08 0.34 -0.75 4.63 4.20 3dfyO1 HIS 321 HB2 -0.00 -0.09 -0.15 -0.04 3.26 2.97 3dfyO1 HIS 321 HB3 -0.02 -0.01 -0.40 -0.04 3.20 2.72 3dfyO1 HIS 321 HD2 0.32 -0.04 -0.15 -0.04 6.97 7.05 3dfyO1 HIS 321 HE1 0.12 0.31 -0.03 -0.04 7.75 8.11 3dfyO1 LEU 322 H -0.20 0.41 -0.53 -0.55 8.37 7.50 3dfyO1 LEU 322 HA -0.16 0.13 0.55 -0.75 4.35 4.11 3dfyO1 LEU 322 HB2 -0.11 0.08 0.05 -0.04 1.64 1.63 3dfyO1 LEU 322 HB3 -0.06 0.03 0.10 -0.04 1.64 1.66 3dfyO1 LEU 322 HG -0.54 -0.17 -0.02 -0.04 1.64 0.87 3dfyO1 LEU 322 HD13 0.12 0.01 -0.02 -0.04 0.93 1.00 3dfyO1 LEU 322 HD23 -0.24 0.01 -0.11 -0.04 0.89 0.51 3dfyO1 MET 323 H -0.02 0.33 -0.34 -0.55 8.47 7.90 3dfyO1 MET 323 HA 0.05 0.17 0.74 -0.75 4.52 4.73 3dfyO1 MET 323 HB2 0.20 0.06 -0.00 -0.04 2.15 2.37 3dfyO1 MET 323 HB3 0.26 -0.06 0.06 -0.04 2.03 2.26 3dfyO1 MET 323 HG2 0.04 0.15 -0.07 -0.04 2.63 2.71 3dfyO1 MET 323 HG3 0.11 -0.10 -0.07 -0.04 2.56 2.45 3dfyO1 MET 323 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.02 3dfyO1 LEU 324 H -0.05 0.09 -0.28 -0.55 8.37 7.59 3dfyO1 LEU 324 HA -0.13 0.20 0.64 -0.75 4.35 4.31 3dfyO1 LEU 324 HB2 -0.10 -0.03 -0.09 -0.04 1.64 1.38 3dfyO1 LEU 324 HB3 -0.08 -0.06 -0.06 -0.04 1.64 1.40 3dfyO1 LEU 324 HG -0.22 0.17 -0.13 -0.04 1.64 1.43 3dfyO1 LEU 324 HD13 -0.27 -0.03 -0.23 -0.04 0.93 0.36 3dfyO1 LEU 324 HD23 -0.77 -0.00 -0.32 -0.04 0.89 -0.24 3dfyO1 LYS 325 H 0.02 0.32 0.16 -0.55 8.42 8.36 3dfyO1 LYS 325 HA 0.03 0.20 0.84 -0.75 4.32 4.63 3dfyO1 LYS 325 HB2 0.04 -0.09 0.16 -0.04 1.87 1.93 3dfyO1 LYS 325 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.73 3dfyO1 LYS 325 HG2 0.03 0.03 -0.21 -0.04 1.46 1.27 3dfyO1 LYS 325 HG3 0.03 0.20 -0.25 -0.04 1.46 1.40 3dfyO1 LYS 325 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.55 3dfyO1 LYS 325 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 3dfyO1 LYS 325 HE2 0.04 -0.06 -0.08 -0.04 2.99 2.84 3dfyO1 LYS 325 HE3 0.05 0.39 -0.24 -0.04 2.99 3.16 3dfyO1 GLU 326 H 0.05 0.32 0.02 -0.55 8.60 8.45 3dfyO1 GLU 326 HA 0.09 0.12 0.89 -0.75 4.29 4.63 3dfyO1 GLU 326 HB2 0.07 0.03 -0.02 -0.04 2.09 2.13 3dfyO1 GLU 326 HB3 0.06 0.14 -0.05 -0.04 1.99 2.10 3dfyO1 GLU 326 HG2 0.21 0.10 -0.02 -0.04 2.34 2.59 3dfyO1 GLU 326 HG3 0.04 0.02 -0.47 -0.04 2.34 1.88 3dfyO1 GLU 327 H 0.04 0.16 0.09 -0.55 8.60 8.34 3dfyO1 GLU 327 HA 0.03 0.08 0.39 -0.75 4.29 4.03 3dfyO1 GLU 327 HB2 0.02 0.05 0.03 -0.04 2.09 2.14 3dfyO1 GLU 327 HB3 0.02 0.02 0.12 -0.04 1.99 2.10 3dfyO1 GLU 327 HG2 0.02 -0.03 0.14 -0.04 2.34 2.44 3dfyO1 GLU 327 HG3 0.02 -0.07 0.06 -0.04 2.34 2.31 3dfyO1 VAL 328 H 0.04 0.04 -0.21 -0.55 8.24 7.56 3dfyO1 VAL 328 HA 0.06 0.24 0.98 -0.75 4.13 4.65 3dfyO1 VAL 328 HB 0.02 0.02 -0.09 -0.04 2.12 2.03 3dfyO1 VAL 328 HG13 0.00 -0.04 -0.04 -0.04 0.97 0.85 3dfyO1 VAL 328 HG23 0.02 0.07 -0.10 -0.04 0.95 0.90 3dfyO1 PHE 329 H 0.17 0.20 0.13 -0.55 8.34 8.29 3dfyO1 PHE 329 HA -0.03 -0.02 0.50 -0.75 4.62 4.31 3dfyO1 PHE 329 HB2 -0.05 0.09 0.13 -0.04 3.15 3.28 3dfyO1 PHE 329 HB3 -0.07 0.06 0.16 -0.04 3.06 3.17 3dfyO1 PHE 329 HD2 -0.09 0.08 -0.02 -0.04 7.28 7.21 3dfyO1 PHE 329 HE2 -0.28 0.15 -0.01 -0.04 7.38 7.20 3dfyO1 PHE 329 HZ -2.13 -0.02 -0.14 -0.04 7.32 5.00 3dfyO1 ARG 330 H -0.64 -0.03 0.13 -0.55 8.46 7.38 3dfyO1 ARG 330 HA -0.22 0.36 0.89 -0.75 4.34 4.61 3dfyO1 ARG 330 HB2 -0.22 -0.27 0.04 -0.04 1.90 1.41 3dfyO1 ARG 330 HB3 -0.18 0.04 0.12 -0.04 1.80 1.75 3dfyO1 ARG 330 HG2 -0.09 0.11 -0.22 -0.04 1.67 1.43 3dfyO1 ARG 330 HG3 -0.09 0.21 -0.24 -0.04 1.67 1.51 3dfyO1 ARG 330 HD2 0.00 0.05 -0.03 -0.04 3.22 3.20 3dfyO1 ARG 330 HD3 -0.03 -0.18 -0.01 -0.04 3.22 2.97 3dfyO1 GLY 331 H -2.14 0.09 -0.11 -0.55 8.43 5.73 3dfyO1 GLY 331 HA2 -0.23 0.11 0.60 -0.51 4.01 3.99 3dfyO1 GLY 331 HA3 -0.84 0.04 0.20 -0.51 4.01 2.90 3dfyO1 LYS 332 H 0.23 0.10 0.05 -0.55 8.42 8.25 3dfyO1 LYS 332 HA 0.13 0.24 0.76 -0.75 4.32 4.70 3dfyO1 LYS 332 HB2 0.29 -0.07 0.19 -0.04 1.87 2.23 3dfyO1 LYS 332 HB3 0.23 0.02 0.22 -0.04 1.79 2.23 3dfyO1 LYS 332 HG2 0.08 0.09 -0.05 -0.04 1.46 1.53 3dfyO1 LYS 332 HG3 0.08 -0.02 -0.06 -0.04 1.46 1.43 3dfyO1 LYS 332 HD2 0.10 -0.07 0.07 -0.04 1.69 1.75 3dfyO1 LYS 332 HD3 0.09 0.04 0.06 -0.04 1.68 1.82 3dfyO1 LYS 332 HE2 0.07 0.04 -0.00 -0.04 2.99 3.06 3dfyO1 LYS 332 HE3 0.11 -0.03 0.02 -0.04 2.99 3.04 3dfyO1 PHE 333 H -0.02 0.38 -0.50 -0.55 8.34 7.64 3dfyO1 PHE 333 HA 0.05 0.10 0.57 -0.75 4.62 4.59 3dfyO1 PHE 333 HB2 -0.04 0.19 0.04 -0.04 3.15 3.30 3dfyO1 PHE 333 HB3 -0.03 -0.01 -0.24 -0.04 3.06 2.74 3dfyO1 PHE 333 HD2 0.07 0.04 -0.36 -0.04 7.28 6.99 3dfyO1 PHE 333 HE2 0.03 0.05 -0.17 -0.04 7.38 7.24 3dfyO1 PHE 333 HZ -0.14 -0.03 -0.16 -0.04 7.32 6.94 3dfyO1 ILE 334 H 0.22 0.90 0.30 -0.55 8.25 9.12 3dfyO1 ILE 334 HA -0.17 0.16 0.95 -0.75 4.18 4.36 3dfyO1 ILE 334 HB 0.03 -0.04 0.01 -0.04 1.89 1.85 3dfyO1 ILE 334 HG12 -0.03 0.03 -0.18 -0.04 1.49 1.26 3dfyO1 ILE 334 HG13 0.03 -0.11 -0.34 -0.04 1.21 0.75 3dfyO1 ILE 334 HG23 -0.06 0.01 -0.25 -0.04 0.93 0.59 3dfyO1 ILE 334 HD13 0.01 0.02 -0.22 -0.04 0.88 0.64 3dfyO1 GLN 335 H -0.30 0.18 0.13 -0.55 8.47 7.93 3dfyO1 GLN 335 HA 0.16 0.25 0.84 -0.75 4.36 4.87 3dfyO1 GLN 335 HB2 0.13 -0.11 -0.01 -0.04 2.15 2.12 3dfyO1 GLN 335 HB3 -0.18 -0.03 0.17 -0.04 2.02 1.94 3dfyO1 GLN 335 HG2 0.15 -0.07 -0.05 -0.04 2.40 2.39 3dfyO1 GLN 335 HG3 0.07 0.12 -0.15 -0.04 2.39 2.39 3dfyO1 GLN 335 HE21 0.22 -0.11 -0.23 -0.04 6.97 6.81 3dfyO1 GLN 335 HE22 0.11 0.47 -0.11 -0.04 7.69 8.13 3dfyO1 ASP 336 H 0.01 1.02 0.19 -0.55 8.40 9.07 3dfyO1 ASP 336 HA -0.06 0.09 0.87 -0.75 4.63 4.78 3dfyO1 ASP 336 HB2 -0.04 -0.03 -0.14 -0.04 2.71 2.46 3dfyO1 ASP 336 HB3 -0.03 0.02 0.03 -0.04 2.70 2.68 3dfyO1 GLY 337 H -0.06 0.12 0.02 -0.55 8.43 7.96 3dfyO1 GLY 337 HA2 -0.15 0.06 0.34 -0.51 4.01 3.75 3dfyO1 GLY 337 HA3 -0.17 0.15 0.53 -0.51 4.01 4.01 3dfyO1 PRO 338 HA -0.17 0.06 0.48 -0.51 4.44 4.29 3dfyO1 PRO 338 HB2 -0.13 0.03 0.20 -0.04 2.28 2.34 3dfyO1 PRO 338 HB3 -1.35 -0.02 0.04 -0.04 2.02 0.65 3dfyO1 PRO 338 HG2 -0.19 -0.00 0.01 -0.04 2.03 1.81 3dfyO1 PRO 338 HG3 -0.33 0.30 -0.02 -0.04 2.03 1.93 3dfyO1 PRO 338 HD2 -0.25 0.12 0.27 -0.04 3.68 3.77 3dfyO1 PRO 338 HD3 -0.58 0.18 0.09 -0.04 3.65 3.30 3dfyO1 ARG 339 H -0.08 0.45 -0.62 -0.55 8.46 7.66 3dfyO1 ARG 339 HA -0.02 0.25 1.20 -0.75 4.34 5.02 3dfyO1 ARG 339 HB2 -0.05 0.17 0.12 -0.04 1.90 2.10 3dfyO1 ARG 339 HB3 -0.03 -0.04 -0.02 -0.04 1.80 1.67 3dfyO1 ARG 339 HG2 -0.03 0.01 -0.12 -0.04 1.67 1.48 3dfyO1 ARG 339 HG3 -0.06 -0.06 -0.23 -0.04 1.67 1.29 3dfyO1 ARG 339 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.06 3dfyO1 ARG 339 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 3dfyO1 MET 340 H -0.04 0.67 0.39 -0.55 8.47 8.94 3dfyO1 MET 340 HA 0.10 0.44 1.12 -0.75 4.52 5.42 3dfyO1 MET 340 HB2 -0.12 -0.06 0.04 -0.04 2.15 1.97 3dfyO1 MET 340 HB3 -0.11 -0.05 -0.06 -0.04 2.03 1.77 3dfyO1 MET 340 HG2 -0.02 -0.11 -0.16 -0.04 2.63 2.30 3dfyO1 MET 340 HG3 0.16 0.16 -0.30 -0.04 2.56 2.53 3dfyO1 MET 340 HE3 0.03 0.04 -0.25 -0.04 2.10 1.87 3dfyO1 ARG 341 H 0.09 0.49 0.36 -0.55 8.46 8.84 3dfyO1 ARG 341 HA -0.03 0.32 0.92 -0.75 4.34 4.81 3dfyO1 ARG 341 HB2 0.01 -0.08 0.00 -0.04 1.90 1.80 3dfyO1 ARG 341 HB3 0.01 0.09 0.20 -0.04 1.80 2.06 3dfyO1 ARG 341 HG2 -0.02 0.13 0.08 -0.04 1.67 1.83 3dfyO1 ARG 341 HG3 -0.01 -0.12 -0.45 -0.04 1.67 1.06 3dfyO1 ARG 341 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 3dfyO1 ARG 341 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 3dfyO1 VAL 342 H -0.00 0.33 0.24 -0.55 8.24 8.26 3dfyO1 VAL 342 HA 0.04 0.06 0.92 -0.75 4.13 4.39 3dfyO1 VAL 342 HB -0.15 -0.04 0.03 -0.04 2.12 1.92 3dfyO1 VAL 342 HG13 0.02 0.03 -0.06 -0.04 0.97 0.92 3dfyO1 VAL 342 HG23 0.03 0.06 0.06 -0.04 0.95 1.06 3dfyO1 LYS 343 H 0.09 0.12 0.01 -0.55 8.42 8.08 3dfyO1 LYS 343 HA 0.05 0.25 0.57 -0.75 4.32 4.45 3dfyO1 LYS 343 HB2 0.07 -0.02 0.00 -0.04 1.87 1.89 3dfyO1 LYS 343 HB3 0.06 0.04 0.02 -0.04 1.79 1.87 3dfyO1 LYS 343 HG2 0.03 -0.03 -0.23 -0.04 1.46 1.19 3dfyO1 LYS 343 HG3 0.03 0.01 -0.09 -0.04 1.46 1.37 3dfyO1 LYS 343 HD2 0.03 0.05 -0.01 -0.04 1.69 1.72 3dfyO1 LYS 343 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 3dfyO1 LYS 343 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 3dfyO1 LYS 343 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96