============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 4 0.840 -2.940 29.228 27.552 -99.200 -91.000 TYR 6 0.840 6.903 32.964 26.561 -99.200 -91.000 HIS 35 0.900 6.896 13.639 18.376 -99.200 -91.000 TRP 53 1.040 32.622 10.131 27.105 -99.200 -91.000 TRP6 53 1.020 33.277 10.965 29.222 -99.200 -91.000 HIS 58 0.900 32.893 1.381 34.912 -99.200 -91.000 PHE 61 1.000 39.309 5.199 33.589 -99.200 -91.000 HIS 63 0.900 40.703 -2.054 27.008 -99.200 -91.000 HIS 65 0.900 41.065 -4.382 37.600 -99.200 -91.000 TYR 68 0.840 46.700 2.709 37.750 -99.200 -91.000 PHE 70 1.000 43.075 -2.994 41.665 -99.200 -91.000 PHE 77 1.000 28.604 -2.918 26.980 -99.200 -91.000 TRP 79 1.040 23.487 -2.027 23.171 -99.200 -91.000 TRP6 79 1.020 25.045 -0.485 22.264 -99.200 -91.000 TYR 89 0.840 19.454 9.442 34.486 -99.200 -91.000 TYR 97 0.840 13.590 17.697 31.963 -99.200 -91.000 HIS 105 0.900 1.336 26.989 40.212 -99.200 -91.000 HIS 112 0.900 2.959 19.320 13.933 -99.200 -91.000 PHE 115 1.000 3.060 30.069 14.081 -99.200 -91.000 TYR 130 0.840 -4.750 25.604 22.503 -99.200 -91.000 HIS 134 0.900 4.928 39.105 24.588 -99.200 -91.000 HIS 147 0.900 16.422 14.054 -0.389 -99.200 -91.000 PHE 163 1.000 24.800 4.849 19.760 -99.200 -91.000 PHE 164 1.000 21.229 7.962 22.057 -99.200 -91.000 TYR 180 0.840 30.239 19.589 18.913 -99.200 -91.000 HIS 202 0.900 37.233 18.246 3.382 -99.200 -91.000 PHE 209 1.000 35.441 21.666 17.844 -99.200 -91.000 PHE 231 1.000 41.984 13.999 1.754 -99.200 -91.000 TRP 270 1.040 23.241 7.675 6.469 -99.200 -91.000 TRP6 270 1.020 24.872 7.883 4.757 -99.200 -91.000 HIS 295 0.900 19.249 26.372 10.091 -99.200 -91.000 PHE 301 1.000 17.812 43.081 21.774 -99.200 -91.000 TYR 310 0.840 8.935 37.223 21.122 -99.200 -91.000 HIS 334 0.900 14.906 37.065 34.035 -99.200 -91.000 PHE 337 1.000 6.182 37.029 29.552 -99.200 -91.000 TYR 339 0.840 7.162 44.473 31.454 -99.200 -91.000 TYR 347 0.840 23.419 33.397 20.508 -99.200 -91.000 PHE 355 1.000 30.592 15.217 27.312 -99.200 -91.000 HIS 357 0.900 35.873 7.599 25.054 -99.200 -91.000 HIS 372 0.900 39.284 37.700 9.311 -99.200 -91.000 TYR 374 0.840 41.672 40.280 18.973 -99.200 -91.000 TYR 382 0.840 52.031 32.531 26.182 -99.200 -91.000 PHE 386 1.000 49.790 17.605 30.624 -99.200 -91.000 TYR 390 0.840 44.703 6.336 34.443 -99.200 -91.000 HIS 391 0.900 47.152 7.137 30.185 -99.200 -91.000 HIS 417 0.900 40.893 26.807 21.138 -99.200 -91.000 PHE 430 1.000 41.274 26.917 33.634 -99.200 -91.000 PHE 443 1.000 43.648 31.831 32.354 -99.200 -91.000 HIS 450 0.900 52.266 19.062 41.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3djgX1 VAL 18 HA -0.10 -0.00 0.19 -0.75 4.13 3.46 3djgX1 VAL 18 HB -0.01 -0.02 -0.06 -0.04 2.12 1.98 3djgX1 VAL 18 HG13 0.00 -0.01 -0.43 -0.04 0.97 0.49 3djgX1 VAL 18 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.82 3djgX1 ALA 19 H -0.14 0.41 0.21 -0.55 8.40 8.33 3djgX1 ALA 19 HA -0.06 0.10 0.71 -0.75 4.34 4.34 3djgX1 ALA 19 HB3 0.05 0.01 0.09 -0.04 1.41 1.51 3djgX1 SER 20 H -0.10 0.16 0.21 -0.55 8.46 8.18 3djgX1 SER 20 HA 0.09 0.00 0.81 -0.75 4.49 4.64 3djgX1 SER 20 HB2 0.01 0.00 -0.04 -0.04 3.95 3.88 3djgX1 SER 20 HB3 -0.03 0.00 0.07 -0.04 3.93 3.93 3djgX1 TYR 21 H 0.24 0.58 0.39 -0.55 8.29 8.95 3djgX1 TYR 21 HA 0.07 0.16 0.81 -0.75 4.56 4.84 3djgX1 TYR 21 HB2 0.09 -0.01 -0.08 -0.04 3.06 3.03 3djgX1 TYR 21 HB3 0.08 0.11 0.14 -0.04 2.98 3.27 3djgX1 TYR 21 HD2 0.08 0.06 -0.26 -0.04 7.15 7.00 3djgX1 TYR 21 HE2 0.18 -0.00 -0.14 -0.04 6.85 6.85 3djgX1 ASP 22 H 0.22 0.50 0.35 -0.55 8.40 8.92 3djgX1 ASP 22 HA 0.24 0.10 0.85 -0.75 4.63 5.07 3djgX1 ASP 22 HB2 0.06 0.00 0.17 -0.04 2.71 2.90 3djgX1 ASP 22 HB3 0.22 0.03 0.07 -0.04 2.70 2.98 3djgX1 TYR 23 H 0.30 0.37 0.11 -0.55 8.29 8.51 3djgX1 TYR 23 HA 0.29 0.31 0.77 -0.75 4.56 5.18 3djgX1 TYR 23 HB2 -0.05 0.01 -0.31 -0.04 3.06 2.67 3djgX1 TYR 23 HB3 -0.03 -0.10 -0.05 -0.04 2.98 2.76 3djgX1 TYR 23 HD2 0.15 0.10 -0.10 -0.04 7.15 7.26 3djgX1 TYR 23 HE2 0.11 -0.02 -0.34 -0.04 6.85 6.56 3djgX1 LEU 24 H 0.13 0.60 0.27 -0.55 8.37 8.83 3djgX1 LEU 24 HA -0.19 0.18 0.90 -0.75 4.35 4.49 3djgX1 LEU 24 HB2 0.08 0.04 -0.20 -0.04 1.64 1.52 3djgX1 LEU 24 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 3djgX1 LEU 24 HG -0.12 -0.07 -0.24 -0.04 1.64 1.17 3djgX1 LEU 24 HD13 -0.29 0.02 -0.12 -0.04 0.93 0.50 3djgX1 LEU 24 HD23 0.10 0.02 -0.36 -0.04 0.89 0.62 3djgX1 VAL 25 H -0.25 0.66 0.28 -0.55 8.24 8.38 3djgX1 VAL 25 HA -0.22 0.17 0.99 -0.75 4.13 4.31 3djgX1 VAL 25 HB -0.21 0.02 0.18 -0.04 2.12 2.06 3djgX1 VAL 25 HG13 -0.12 -0.00 -0.14 -0.04 0.97 0.67 3djgX1 VAL 25 HG23 -0.55 0.00 -0.19 -0.04 0.95 0.17 3djgX1 ILE 26 H -0.09 0.89 0.34 -0.55 8.25 8.84 3djgX1 ILE 26 HA -0.14 0.10 1.02 -0.75 4.18 4.41 3djgX1 ILE 26 HB -0.07 -0.10 0.30 -0.04 1.89 1.97 3djgX1 ILE 26 HG12 -0.21 0.01 -0.11 -0.04 1.49 1.14 3djgX1 ILE 26 HG13 -0.13 0.04 -0.19 -0.04 1.21 0.89 3djgX1 ILE 26 HG23 -0.16 -0.01 -0.05 -0.04 0.93 0.67 3djgX1 ILE 26 HD13 -0.28 0.01 -0.12 -0.04 0.88 0.45 3djgX1 GLY 27 H -0.10 0.60 0.18 -0.55 8.43 8.56 3djgX1 GLY 27 HA2 -0.04 -0.07 0.46 -0.51 4.01 3.86 3djgX1 GLY 27 HA3 -0.03 0.17 0.70 -0.51 4.01 4.34 3djgX1 GLY 28 H -0.02 0.11 0.11 -0.55 8.43 8.08 3djgX1 GLY 28 HA2 -0.02 0.24 0.67 -0.51 4.01 4.39 3djgX1 GLY 28 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 3djgX1 GLY 29 H 0.00 0.23 -0.32 -0.55 8.43 7.79 3djgX1 GLY 29 HA2 0.02 0.15 0.38 -0.51 4.01 4.05 3djgX1 GLY 29 HA3 0.01 -0.07 0.28 -0.51 4.01 3.73 3djgX1 SER 30 H 0.03 0.03 0.13 -0.55 8.46 8.10 3djgX1 SER 30 HA 0.07 0.19 0.31 -0.75 4.49 4.31 3djgX1 SER 30 HB2 0.03 -0.14 0.23 -0.04 3.95 4.03 3djgX1 SER 30 HB3 0.03 0.15 0.07 -0.04 3.93 4.14 3djgX1 GLY 31 H 0.03 -0.03 -0.10 -0.55 8.43 7.78 3djgX1 GLY 31 HA2 0.03 0.22 0.04 -0.51 4.01 3.78 3djgX1 GLY 31 HA3 0.04 0.01 0.18 -0.51 4.01 3.72 3djgX1 GLY 32 H 0.01 -0.04 -0.20 -0.55 8.43 7.65 3djgX1 GLY 32 HA2 -0.01 0.08 0.33 -0.51 4.01 3.90 3djgX1 GLY 32 HA3 -0.02 0.34 0.27 -0.51 4.01 4.09 3djgX1 LEU 33 H 0.01 0.42 -0.20 -0.55 8.37 8.05 3djgX1 LEU 33 HA -0.02 0.08 0.37 -0.75 4.35 4.02 3djgX1 LEU 33 HB2 0.02 0.02 -0.02 -0.04 1.64 1.62 3djgX1 LEU 33 HB3 -0.03 0.04 -0.07 -0.04 1.64 1.54 3djgX1 LEU 33 HG 0.04 -0.00 -0.27 -0.04 1.64 1.37 3djgX1 LEU 33 HD13 0.19 -0.02 -0.06 -0.04 0.93 1.00 3djgX1 LEU 33 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 3djgX1 ALA 34 H 0.01 0.37 -0.25 -0.55 8.40 7.98 3djgX1 ALA 34 HA -0.02 0.06 0.32 -0.75 4.34 3.95 3djgX1 ALA 34 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3djgX1 SER 35 H 0.03 0.40 -0.26 -0.55 8.46 8.09 3djgX1 SER 35 HA 0.07 0.11 0.23 -0.75 4.49 4.15 3djgX1 SER 35 HB2 0.09 -0.06 0.11 -0.04 3.95 4.05 3djgX1 SER 35 HB3 0.10 0.01 0.03 -0.04 3.93 4.04 3djgX1 ALA 36 H 0.02 0.55 -0.12 -0.55 8.40 8.30 3djgX1 ALA 36 HA 0.13 0.03 0.33 -0.75 4.34 4.07 3djgX1 ALA 36 HB3 -0.06 0.00 -0.04 -0.04 1.41 1.28 3djgX1 ARG 37 H -0.02 0.52 -0.25 -0.55 8.46 8.15 3djgX1 ARG 37 HA -0.04 0.08 0.41 -0.75 4.34 4.03 3djgX1 ARG 37 HB2 -0.04 0.05 0.12 -0.04 1.90 1.99 3djgX1 ARG 37 HB3 -0.05 -0.02 -0.01 -0.04 1.80 1.67 3djgX1 ARG 37 HG2 -0.07 0.03 -0.04 -0.04 1.67 1.55 3djgX1 ARG 37 HG3 -0.06 0.09 0.03 -0.04 1.67 1.70 3djgX1 ARG 37 HD2 -0.12 -0.08 -0.13 -0.04 3.22 2.85 3djgX1 ARG 37 HD3 -0.10 -0.06 -0.11 -0.04 3.22 2.90 3djgX1 ARG 38 H -0.02 0.44 -0.20 -0.55 8.46 8.12 3djgX1 ARG 38 HA -0.06 0.04 0.37 -0.75 4.34 3.93 3djgX1 ARG 38 HB2 -0.02 -0.02 0.09 -0.04 1.90 1.90 3djgX1 ARG 38 HB3 -0.05 0.07 0.10 -0.04 1.80 1.88 3djgX1 ARG 38 HG2 -0.13 -0.01 -0.01 -0.04 1.67 1.47 3djgX1 ARG 38 HG3 -0.38 0.01 -0.22 -0.04 1.67 1.04 3djgX1 ARG 38 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 3djgX1 ARG 38 HD3 -0.10 0.01 0.05 -0.04 3.22 3.14 3djgX1 ALA 39 H -0.03 0.55 -0.17 -0.55 8.40 8.20 3djgX1 ALA 39 HA -0.24 0.03 0.45 -0.75 4.34 3.82 3djgX1 ALA 39 HB3 -0.33 0.00 0.02 -0.04 1.41 1.06 3djgX1 ALA 40 H -0.08 0.51 -0.23 -0.55 8.40 8.05 3djgX1 ALA 40 HA -0.10 0.23 0.40 -0.75 4.34 4.12 3djgX1 ALA 40 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 3djgX1 GLU 41 H -0.07 0.40 -0.20 -0.55 8.60 8.19 3djgX1 GLU 41 HA -0.02 0.03 0.45 -0.75 4.29 3.99 3djgX1 GLU 41 HB2 -0.06 0.15 0.13 -0.04 2.09 2.26 3djgX1 GLU 41 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.88 3djgX1 GLU 41 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.28 3djgX1 GLU 41 HG3 -0.04 0.27 0.11 -0.04 2.34 2.64 3djgX1 LEU 42 H -0.11 0.30 -0.49 -0.55 8.37 7.52 3djgX1 LEU 42 HA -0.03 0.06 0.61 -0.75 4.35 4.24 3djgX1 LEU 42 HB2 -0.13 0.05 0.08 -0.04 1.64 1.61 3djgX1 LEU 42 HB3 -0.03 0.06 0.07 -0.04 1.64 1.71 3djgX1 LEU 42 HG -0.15 0.13 -0.04 -0.04 1.64 1.54 3djgX1 LEU 42 HD13 -0.31 -0.06 -0.23 -0.04 0.93 0.29 3djgX1 LEU 42 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 3djgX1 GLY 43 H -0.08 0.45 -0.45 -0.55 8.43 7.81 3djgX1 GLY 43 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 3djgX1 GLY 43 HA3 -0.02 0.06 0.56 -0.51 4.01 4.10 3djgX1 ALA 44 H -0.28 0.45 -0.07 -0.55 8.40 7.96 3djgX1 ALA 44 HA -0.19 -0.00 0.35 -0.75 4.34 3.75 3djgX1 ALA 44 HB3 -0.91 -0.04 -0.19 -0.04 1.41 0.23 3djgX1 ARG 45 H -0.00 0.07 0.21 -0.55 8.46 8.19 3djgX1 ARG 45 HA 0.05 0.23 0.81 -0.75 4.34 4.67 3djgX1 ARG 45 HB2 0.09 -0.21 0.32 -0.04 1.90 2.05 3djgX1 ARG 45 HB3 0.13 0.04 0.13 -0.04 1.80 2.06 3djgX1 ARG 45 HG2 0.03 0.05 0.09 -0.04 1.67 1.79 3djgX1 ARG 45 HG3 0.02 0.12 0.08 -0.04 1.67 1.84 3djgX1 ARG 45 HD2 -0.01 -0.01 0.07 -0.04 3.22 3.23 3djgX1 ARG 45 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 3djgX1 ALA 46 H 0.06 0.34 0.21 -0.55 8.40 8.46 3djgX1 ALA 46 HA 0.08 0.28 0.92 -0.75 4.34 4.87 3djgX1 ALA 46 HB3 0.01 -0.01 -0.09 -0.04 1.41 1.27 3djgX1 ALA 47 H -0.21 0.46 0.34 -0.55 8.40 8.45 3djgX1 ALA 47 HA -0.24 0.24 0.84 -0.75 4.34 4.42 3djgX1 ALA 47 HB3 -0.89 -0.01 -0.05 -0.04 1.41 0.42 3djgX1 VAL 48 H -0.19 0.75 0.30 -0.55 8.24 8.56 3djgX1 VAL 48 HA -0.18 0.20 0.90 -0.75 4.13 4.29 3djgX1 VAL 48 HB -0.10 0.02 0.04 -0.04 2.12 2.04 3djgX1 VAL 48 HG13 -0.08 -0.03 -0.36 -0.04 0.97 0.46 3djgX1 VAL 48 HG23 -0.10 0.00 -0.22 -0.04 0.95 0.59 3djgX1 VAL 49 H -0.17 0.68 0.34 -0.55 8.24 8.54 3djgX1 VAL 49 HA -0.18 0.38 0.98 -0.75 4.13 4.55 3djgX1 VAL 49 HB -0.18 -0.17 0.19 -0.04 2.12 1.92 3djgX1 VAL 49 HG13 -0.17 0.02 -0.18 -0.04 0.97 0.60 3djgX1 VAL 49 HG23 -0.29 0.03 -0.16 -0.04 0.95 0.49 3djgX1 GLU 50 H -0.10 0.67 0.28 -0.55 8.60 8.90 3djgX1 GLU 50 HA -0.05 -0.05 0.83 -0.75 4.29 4.26 3djgX1 GLU 50 HB2 -0.04 -0.05 -0.17 -0.04 2.09 1.78 3djgX1 GLU 50 HB3 -0.05 0.13 -0.06 -0.04 1.99 1.96 3djgX1 GLU 50 HG2 -0.01 0.04 -0.41 -0.04 2.34 1.92 3djgX1 GLU 50 HG3 -0.02 0.13 -0.60 -0.04 2.34 1.82 3djgX1 SER 51 H -0.03 0.06 0.12 -0.55 8.46 8.06 3djgX1 SER 51 HA -0.14 0.05 0.60 -0.75 4.49 4.25 3djgX1 SER 51 HB2 -0.30 0.04 -0.01 -0.04 3.95 3.64 3djgX1 SER 51 HB3 -0.04 0.06 -0.24 -0.04 3.93 3.67 3djgX1 HIS 52 H 0.01 -0.09 -0.26 -0.55 8.41 7.54 3djgX1 HIS 52 HA -0.01 0.28 0.82 -0.75 4.63 4.98 3djgX1 HIS 52 HB2 -0.01 -0.11 0.13 -0.04 3.26 3.23 3djgX1 HIS 52 HB3 -0.01 0.07 0.10 -0.04 3.20 3.33 3djgX1 HIS 52 HD2 0.01 0.06 -0.03 -0.04 6.97 6.96 3djgX1 HIS 52 HE1 0.04 0.01 -0.06 -0.04 7.75 7.70 3djgX1 LYS 53 H 0.11 0.10 0.11 -0.55 8.42 8.18 3djgX1 LYS 53 HA 0.00 0.27 0.98 -0.75 4.32 4.82 3djgX1 LYS 53 HB2 -0.02 -0.08 0.07 -0.04 1.87 1.80 3djgX1 LYS 53 HB3 -0.04 0.15 0.01 -0.04 1.79 1.86 3djgX1 LYS 53 HG2 -0.00 0.09 -0.07 -0.04 1.46 1.44 3djgX1 LYS 53 HG3 0.04 -0.10 -0.23 -0.04 1.46 1.13 3djgX1 LYS 53 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 3djgX1 LYS 53 HD3 -0.03 0.05 -0.03 -0.04 1.68 1.63 3djgX1 LYS 53 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 3djgX1 LYS 53 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.89 3djgX1 LEU 54 H -0.02 0.22 0.15 -0.55 8.37 8.17 3djgX1 LEU 54 HA -0.00 0.04 0.53 -0.75 4.35 4.16 3djgX1 LEU 54 HB2 0.00 0.06 0.12 -0.04 1.64 1.79 3djgX1 LEU 54 HB3 0.07 0.03 0.00 -0.04 1.64 1.70 3djgX1 LEU 54 HG -0.01 -0.01 0.04 -0.04 1.64 1.63 3djgX1 LEU 54 HD13 0.02 0.04 -0.05 -0.04 0.93 0.90 3djgX1 LEU 54 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 3djgX1 GLY 55 H 0.03 0.66 0.33 -0.55 8.43 8.90 3djgX1 GLY 55 HA2 -0.06 0.00 0.34 -0.51 4.01 3.78 3djgX1 GLY 55 HA3 -0.42 0.20 0.67 -0.51 4.01 3.95 3djgX1 GLY 56 H -0.06 0.51 -0.31 -0.55 8.43 8.03 3djgX1 GLY 56 HA2 -0.02 0.16 0.27 -0.51 4.01 3.91 3djgX1 GLY 56 HA3 -0.02 -0.20 0.25 -0.51 4.01 3.52 3djgX1 THR 57 H -0.02 0.05 0.21 -0.55 8.28 7.97 3djgX1 THR 57 HA -0.05 0.14 0.37 -0.75 4.39 4.10 3djgX1 THR 57 HB -0.01 -0.11 0.14 -0.04 4.32 4.29 3djgX1 THR 57 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.02 3djgX1 CYS 58 H -0.04 0.05 0.04 -0.55 8.50 8.00 3djgX1 CYS 58 HA -0.05 -0.19 0.45 -0.75 4.58 4.03 3djgX1 CYS 58 HB2 -0.01 -0.11 0.20 -0.04 2.97 3.01 3djgX1 CYS 58 HB3 -0.03 0.16 0.21 -0.04 2.97 3.27 3djgX1 VAL 59 H -0.15 0.34 -0.22 -0.55 8.24 7.66 3djgX1 VAL 59 HA -0.22 0.04 0.44 -0.75 4.13 3.64 3djgX1 VAL 59 HB -0.33 -0.01 -0.03 -0.04 2.12 1.71 3djgX1 VAL 59 HG13 -0.36 0.03 -0.15 -0.04 0.97 0.45 3djgX1 VAL 59 HG23 -0.68 -0.00 0.01 -0.04 0.95 0.23 3djgX1 ASN 60 H -0.15 0.29 -0.23 -0.55 8.53 7.89 3djgX1 ASN 60 HA -0.17 0.20 0.54 -0.75 4.76 4.57 3djgX1 ASN 60 HB2 -0.09 0.02 0.05 -0.04 2.88 2.82 3djgX1 ASN 60 HB3 -0.09 0.01 -0.02 -0.04 2.79 2.66 3djgX1 ASN 60 HD21 -0.13 0.28 -0.24 -0.04 7.03 6.89 3djgX1 ASN 60 HD22 -0.10 0.25 -0.08 -0.04 7.74 7.77 3djgX1 VAL 61 H -0.15 0.32 0.05 -0.55 8.24 7.91 3djgX1 VAL 61 HA -0.54 0.28 0.87 -0.75 4.13 3.99 3djgX1 VAL 61 HB 0.15 -0.05 0.16 -0.04 2.12 2.34 3djgX1 VAL 61 HG13 0.03 0.02 -0.17 -0.04 0.97 0.81 3djgX1 VAL 61 HG23 -0.01 -0.04 -0.03 -0.04 0.95 0.83 3djgX1 GLY 62 H -0.26 0.22 -0.19 -0.55 8.43 7.66 3djgX1 GLY 62 HA2 0.05 0.16 0.83 -0.51 4.01 4.53 3djgX1 GLY 62 HA3 -0.04 -0.16 0.21 -0.51 4.01 3.51 3djgX1 CYS 63 H -0.04 0.00 0.18 -0.55 8.50 8.10 3djgX1 CYS 63 HA -0.04 0.02 0.30 -0.75 4.58 4.11 3djgX1 CYS 63 HB2 -0.04 0.07 0.16 -0.04 2.97 3.12 3djgX1 CYS 63 HB3 -0.03 0.06 0.09 -0.04 2.97 3.04 3djgX1 VAL 64 H -0.10 0.55 0.02 -0.55 8.24 8.16 3djgX1 VAL 64 HA -0.03 0.02 0.37 -0.75 4.13 3.73 3djgX1 VAL 64 HB -0.15 0.22 0.21 -0.04 2.12 2.36 3djgX1 VAL 64 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.74 3djgX1 VAL 64 HG23 -0.08 -0.03 -0.04 -0.04 0.95 0.76 3djgX1 PRO 65 HA 0.02 0.06 0.55 -0.51 4.44 4.55 3djgX1 PRO 65 HB2 -0.57 0.04 -0.04 -0.04 2.28 1.66 3djgX1 PRO 65 HB3 -0.21 0.10 0.08 -0.04 2.02 1.95 3djgX1 PRO 65 HG2 -0.80 -0.03 -0.14 -0.04 2.03 1.02 3djgX1 PRO 65 HG3 -0.53 0.27 -0.27 -0.04 2.03 1.47 3djgX1 PRO 65 HD2 -0.22 -0.08 -0.11 -0.04 3.68 3.23 3djgX1 PRO 65 HD3 -0.21 0.37 0.09 -0.04 3.65 3.87 3djgX1 LYS 66 H -0.00 0.55 -0.33 -0.55 8.42 8.08 3djgX1 LYS 66 HA 0.40 0.04 0.33 -0.75 4.32 4.33 3djgX1 LYS 66 HB2 0.27 0.02 -0.02 -0.04 1.87 2.10 3djgX1 LYS 66 HB3 0.03 0.10 0.05 -0.04 1.79 1.93 3djgX1 LYS 66 HG2 0.14 -0.00 -0.04 -0.04 1.46 1.51 3djgX1 LYS 66 HG3 0.10 -0.11 -0.07 -0.04 1.46 1.34 3djgX1 LYS 66 HD2 -0.08 0.02 -0.62 -0.04 1.69 0.97 3djgX1 LYS 66 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 3djgX1 LYS 66 HE2 -0.21 0.19 0.01 -0.04 2.99 2.93 3djgX1 LYS 66 HE3 -0.77 -0.02 -0.03 -0.04 2.99 2.12 3djgX1 LYS 67 H -0.04 0.55 -0.05 -0.55 8.42 8.32 3djgX1 LYS 67 HA -0.10 -0.03 0.47 -0.75 4.32 3.90 3djgX1 LYS 67 HB2 -0.30 0.00 0.16 -0.04 1.87 1.69 3djgX1 LYS 67 HB3 -0.05 0.11 0.15 -0.04 1.79 1.96 3djgX1 LYS 67 HG2 -0.09 0.00 -0.02 -0.04 1.46 1.32 3djgX1 LYS 67 HG3 0.04 -0.01 -0.06 -0.04 1.46 1.38 3djgX1 LYS 67 HD2 -0.65 -0.03 0.07 -0.04 1.69 1.04 3djgX1 LYS 67 HD3 -0.96 -0.03 0.02 -0.04 1.68 0.67 3djgX1 LYS 67 HE2 0.25 0.01 -0.01 -0.04 2.99 3.21 3djgX1 LYS 67 HE3 -0.32 -0.04 -0.02 -0.04 2.99 2.57 3djgX1 VAL 68 H 0.07 0.53 -0.09 -0.55 8.24 8.20 3djgX1 VAL 68 HA 0.06 0.02 0.52 -0.75 4.13 3.98 3djgX1 VAL 68 HB 0.08 0.13 0.16 -0.04 2.12 2.45 3djgX1 VAL 68 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 3djgX1 VAL 68 HG23 0.11 0.04 0.05 -0.04 0.95 1.11 3djgX1 MET 69 H 0.15 0.47 -0.20 -0.55 8.47 8.34 3djgX1 MET 69 HA -0.00 0.03 0.39 -0.75 4.52 4.18 3djgX1 MET 69 HB2 0.25 0.08 0.10 -0.04 2.15 2.54 3djgX1 MET 69 HB3 0.14 -0.04 -0.02 -0.04 2.03 2.07 3djgX1 MET 69 HG2 0.24 0.25 0.06 -0.04 2.63 3.14 3djgX1 MET 69 HG3 0.28 -0.03 -0.05 -0.04 2.56 2.72 3djgX1 MET 69 HE3 -0.64 -0.01 -0.06 -0.04 2.10 1.35 3djgX1 TRP 70 H 0.27 0.58 -0.09 -0.55 7.97 8.19 3djgX1 TRP 70 HA 0.08 0.04 0.56 -0.75 4.62 4.55 3djgX1 TRP 70 HB2 -0.03 0.02 0.11 -0.04 3.23 3.29 3djgX1 TRP 70 HB3 -0.09 0.06 0.18 -0.04 3.23 3.33 3djgX1 TRP 70 HD1 -0.07 0.09 -0.01 -0.04 7.22 7.18 3djgX1 TRP 70 HE1 -0.55 0.38 -0.32 -0.04 10.20 9.67 3djgX1 TRP 70 HE3 -0.03 0.10 -0.10 -0.04 7.59 7.52 3djgX1 TRP 70 HZ2 -0.03 -0.00 0.03 -0.04 7.44 7.39 3djgX1 TRP 70 HZ3 0.07 0.00 -0.04 -0.04 7.13 7.13 3djgX1 TRP 70 HH2 0.08 -0.10 0.00 -0.04 7.19 7.13 3djgX1 ASN 71 H 0.22 0.66 -0.08 -0.55 8.53 8.78 3djgX1 ASN 71 HA -0.17 -0.04 0.40 -0.75 4.76 4.20 3djgX1 ASN 71 HB2 0.06 0.16 0.18 -0.04 2.88 3.24 3djgX1 ASN 71 HB3 0.05 -0.04 0.02 -0.04 2.79 2.78 3djgX1 ASN 71 HD21 0.12 -0.08 -0.03 -0.04 7.03 7.00 3djgX1 ASN 71 HD22 0.07 0.00 -0.01 -0.04 7.74 7.77 3djgX1 THR 72 H -0.03 0.40 -0.32 -0.55 8.28 7.78 3djgX1 THR 72 HA -0.08 0.01 0.52 -0.75 4.39 4.09 3djgX1 THR 72 HB -0.15 0.17 0.13 -0.04 4.32 4.43 3djgX1 THR 72 HG23 -0.20 -0.02 -0.05 -0.04 1.22 0.90 3djgX1 ALA 73 H -0.15 0.51 -0.12 -0.55 8.40 8.10 3djgX1 ALA 73 HA -0.28 0.06 0.36 -0.75 4.34 3.72 3djgX1 ALA 73 HB3 -0.18 0.03 0.12 -0.04 1.41 1.34 3djgX1 VAL 74 H -0.45 0.61 -0.14 -0.55 8.24 7.71 3djgX1 VAL 74 HA -0.60 0.00 0.53 -0.75 4.13 3.30 3djgX1 VAL 74 HB -0.58 0.10 0.14 -0.04 2.12 1.74 3djgX1 VAL 74 HG13 -0.74 -0.03 -0.08 -0.04 0.97 0.08 3djgX1 VAL 74 HG23 -1.35 0.02 0.01 -0.04 0.95 -0.41 3djgX1 HIS 75 H -0.15 0.52 -0.15 -0.55 8.41 8.08 3djgX1 HIS 75 HA -0.15 -0.03 0.45 -0.75 4.63 4.14 3djgX1 HIS 75 HB2 -0.17 0.18 0.19 -0.04 3.26 3.43 3djgX1 HIS 75 HB3 -0.14 -0.01 -0.16 -0.04 3.20 2.85 3djgX1 HIS 75 HD2 -0.08 0.10 0.01 -0.04 6.97 6.95 3djgX1 HIS 75 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 3djgX1 SER 76 H -0.22 0.44 -0.24 -0.55 8.46 7.89 3djgX1 SER 76 HA -0.22 -0.01 0.50 -0.75 4.49 4.01 3djgX1 SER 76 HB2 -0.28 -0.05 0.09 -0.04 3.95 3.67 3djgX1 SER 76 HB3 -0.28 0.12 0.11 -0.04 3.93 3.84 3djgX1 GLU 77 H -0.38 0.38 -0.16 -0.55 8.60 7.90 3djgX1 GLU 77 HA -0.11 0.08 0.55 -0.75 4.29 4.05 3djgX1 GLU 77 HB2 -0.58 0.08 0.17 -0.04 2.09 1.72 3djgX1 GLU 77 HB3 -0.13 -0.08 0.01 -0.04 1.99 1.76 3djgX1 GLU 77 HG2 -0.10 0.02 0.05 -0.04 2.34 2.27 3djgX1 GLU 77 HG3 -0.30 0.12 0.09 -0.04 2.34 2.22 3djgX1 PHE 78 H -0.41 0.50 -0.06 -0.55 8.34 7.82 3djgX1 PHE 78 HA 0.05 0.02 0.62 -0.75 4.62 4.55 3djgX1 PHE 78 HB2 -0.21 0.09 0.11 -0.04 3.15 3.10 3djgX1 PHE 78 HB3 -0.10 -0.03 0.04 -0.04 3.06 2.93 3djgX1 PHE 78 HD2 -0.15 0.02 -0.12 -0.04 7.28 6.99 3djgX1 PHE 78 HE2 -0.35 -0.05 -0.06 -0.04 7.38 6.88 3djgX1 PHE 78 HZ -0.32 -0.11 -0.02 -0.04 7.32 6.83 3djgX1 MET 79 H -0.09 0.55 -0.21 -0.55 8.47 8.17 3djgX1 MET 79 HA -0.06 -0.03 0.50 -0.75 4.52 4.17 3djgX1 MET 79 HB2 -0.10 -0.03 0.13 -0.04 2.15 2.12 3djgX1 MET 79 HB3 -0.25 0.30 0.20 -0.04 2.03 2.24 3djgX1 MET 79 HG2 -0.01 0.04 -0.14 -0.04 2.63 2.48 3djgX1 MET 79 HG3 -0.06 -0.13 0.06 -0.04 2.56 2.39 3djgX1 MET 79 HE3 -0.10 0.05 0.05 -0.04 2.10 2.06 3djgX1 HIS 80 H -0.16 0.39 -0.30 -0.55 8.41 7.80 3djgX1 HIS 80 HA 0.08 0.04 0.38 -0.75 4.63 4.37 3djgX1 HIS 80 HB2 0.09 0.21 0.17 -0.04 3.26 3.69 3djgX1 HIS 80 HB3 0.07 -0.10 0.08 -0.04 3.20 3.21 3djgX1 HIS 80 HD2 -0.03 -0.08 0.06 -0.04 6.97 6.88 3djgX1 HIS 80 HE1 -0.00 0.01 0.04 -0.04 7.75 7.75 3djgX1 ASP 81 H 0.27 0.34 -0.37 -0.55 8.40 8.09 3djgX1 ASP 81 HA 0.23 0.04 0.67 -0.75 4.63 4.82 3djgX1 ASP 81 HB2 0.41 0.09 0.04 -0.04 2.71 3.21 3djgX1 ASP 81 HB3 0.38 -0.05 0.10 -0.04 2.70 3.09 3djgX1 HIS 82 H 0.28 0.46 -0.33 -0.55 8.41 8.28 3djgX1 HIS 82 HA 0.15 0.02 0.26 -0.75 4.63 4.31 3djgX1 HIS 82 HB2 0.06 0.16 0.21 -0.04 3.26 3.66 3djgX1 HIS 82 HB3 0.10 -0.05 0.07 -0.04 3.20 3.28 3djgX1 HIS 82 HD2 -0.25 -0.01 -0.01 -0.04 6.97 6.66 3djgX1 HIS 82 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.66 3djgX1 ALA 83 H 0.20 0.16 -0.18 -0.55 8.40 8.04 3djgX1 ALA 83 HA 0.08 0.42 0.31 -0.75 4.34 4.40 3djgX1 ALA 83 HB3 0.09 -0.02 0.07 -0.04 1.41 1.50 3djgX1 ASP 84 H 0.11 0.09 -0.24 -0.55 8.40 7.82 3djgX1 ASP 84 HA -0.03 0.04 0.51 -0.75 4.63 4.39 3djgX1 ASP 84 HB2 0.06 0.13 0.17 -0.04 2.71 3.02 3djgX1 ASP 84 HB3 -0.16 0.17 0.07 -0.04 2.70 2.74 3djgX1 TYR 85 H 0.22 0.35 -0.40 -0.55 8.29 7.92 3djgX1 TYR 85 HA -0.01 0.12 0.73 -0.75 4.56 4.66 3djgX1 TYR 85 HB2 0.14 0.12 0.09 -0.04 3.06 3.36 3djgX1 TYR 85 HB3 0.26 -0.07 0.14 -0.04 2.98 3.27 3djgX1 TYR 85 HD2 -0.00 0.06 0.01 -0.04 7.15 7.17 3djgX1 TYR 85 HE2 -0.48 -0.04 -0.01 -0.04 6.85 6.29 3djgX1 GLY 86 H 0.01 0.47 -0.32 -0.55 8.43 8.05 3djgX1 GLY 86 HA2 -0.12 -0.01 0.27 -0.51 4.01 3.64 3djgX1 GLY 86 HA3 -0.24 0.07 0.46 -0.51 4.01 3.79 3djgX1 PHE 87 H 0.07 0.36 -0.03 -0.55 8.34 8.19 3djgX1 PHE 87 HA -0.12 0.16 0.84 -0.75 4.62 4.75 3djgX1 PHE 87 HB2 -1.24 0.01 -0.11 -0.04 3.15 1.77 3djgX1 PHE 87 HB3 -0.57 0.02 0.05 -0.04 3.06 2.52 3djgX1 PHE 87 HD2 -0.11 0.03 -0.12 -0.04 7.28 7.04 3djgX1 PHE 87 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.30 3djgX1 PHE 87 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.19 3djgX1 PRO 88 HA 0.08 0.06 0.68 -0.51 4.44 4.75 3djgX1 PRO 88 HB2 0.12 0.06 -0.00 -0.04 2.28 2.42 3djgX1 PRO 88 HB3 0.07 -0.00 0.12 -0.04 2.02 2.16 3djgX1 PRO 88 HG2 0.11 0.00 0.07 -0.04 2.03 2.17 3djgX1 PRO 88 HG3 0.06 0.04 0.06 -0.04 2.03 2.16 3djgX1 PRO 88 HD2 0.24 0.06 0.18 -0.04 3.68 4.12 3djgX1 PRO 88 HD3 0.13 0.14 0.21 -0.04 3.65 4.09 3djgX1 SER 89 H 0.10 0.07 0.14 -0.55 8.46 8.22 3djgX1 SER 89 HA 0.22 0.06 0.47 -0.75 4.49 4.49 3djgX1 SER 89 HB2 0.10 0.10 0.04 -0.04 3.95 4.15 3djgX1 SER 89 HB3 0.11 -0.02 0.12 -0.04 3.93 4.10 3djgX1 CYS 90 H 0.11 0.23 0.17 -0.55 8.50 8.47 3djgX1 CYS 90 HA 0.06 0.14 0.96 -0.75 4.58 4.99 3djgX1 CYS 90 HB2 -0.00 0.05 0.01 -0.04 2.97 2.98 3djgX1 CYS 90 HB3 0.01 -0.09 0.06 -0.04 2.97 2.90 3djgX1 GLU 91 H 0.04 0.10 0.13 -0.55 8.60 8.32 3djgX1 GLU 91 HA 0.05 0.14 0.48 -0.75 4.29 4.20 3djgX1 GLU 91 HB2 0.03 -0.01 -0.01 -0.04 2.09 2.06 3djgX1 GLU 91 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 3djgX1 GLU 91 HG2 0.03 0.05 0.07 -0.04 2.34 2.45 3djgX1 GLU 91 HG3 0.03 -0.03 0.21 -0.04 2.34 2.51 3djgX1 GLY 92 H 0.03 0.00 0.02 -0.55 8.43 7.94 3djgX1 GLY 92 HA2 0.03 -0.01 0.19 -0.51 4.01 3.71 3djgX1 GLY 92 HA3 0.03 0.14 0.04 -0.51 4.01 3.71 3djgX1 LYS 93 H 0.04 -0.00 -0.04 -0.55 8.42 7.86 3djgX1 LYS 93 HA 0.08 0.17 0.78 -0.75 4.32 4.59 3djgX1 LYS 93 HB2 0.03 -0.02 0.09 -0.04 1.87 1.94 3djgX1 LYS 93 HB3 0.03 -0.07 0.12 -0.04 1.79 1.83 3djgX1 LYS 93 HG2 0.03 0.04 -0.09 -0.04 1.46 1.40 3djgX1 LYS 93 HG3 0.05 0.07 0.07 -0.04 1.46 1.61 3djgX1 LYS 93 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 3djgX1 LYS 93 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 3djgX1 LYS 93 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 3djgX1 LYS 93 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 3djgX1 PHE 94 H 0.23 0.28 0.17 -0.55 8.34 8.46 3djgX1 PHE 94 HA -0.00 -0.01 0.39 -0.75 4.62 4.24 3djgX1 PHE 94 HB2 0.01 0.12 0.12 -0.04 3.15 3.36 3djgX1 PHE 94 HB3 0.06 0.11 0.18 -0.04 3.06 3.36 3djgX1 PHE 94 HD2 0.08 0.04 -0.04 -0.04 7.28 7.33 3djgX1 PHE 94 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.28 3djgX1 PHE 94 HZ -0.28 -0.04 -0.09 -0.04 7.32 6.87 3djgX1 ASN 95 H -0.47 0.17 0.14 -0.55 8.53 7.83 3djgX1 ASN 95 HA -0.25 0.19 1.01 -0.75 4.76 4.96 3djgX1 ASN 95 HB2 -0.14 0.15 0.05 -0.04 2.88 2.90 3djgX1 ASN 95 HB3 -0.23 -0.02 0.23 -0.04 2.79 2.74 3djgX1 ASN 95 HD21 -0.06 0.02 0.02 -0.04 7.03 6.97 3djgX1 ASN 95 HD22 -0.08 0.07 0.04 -0.04 7.74 7.73 3djgX1 TRP 96 H -0.13 0.29 0.08 -0.55 7.97 7.66 3djgX1 TRP 96 HA -0.48 0.08 0.19 -0.75 4.62 3.66 3djgX1 TRP 96 HB2 -0.03 0.07 0.02 -0.04 3.23 3.25 3djgX1 TRP 96 HB3 -0.11 0.00 0.06 -0.04 3.23 3.13 3djgX1 TRP 96 HD1 -0.07 0.12 -0.66 -0.04 7.22 6.58 3djgX1 TRP 96 HE1 -0.10 0.45 -0.28 -0.04 10.20 10.23 3djgX1 TRP 96 HE3 0.32 0.03 -0.10 -0.04 7.59 7.80 3djgX1 TRP 96 HZ2 -0.52 0.13 -0.07 -0.04 7.44 6.93 3djgX1 TRP 96 HZ3 0.08 0.03 -0.10 -0.04 7.13 7.10 3djgX1 TRP 96 HH2 -0.39 -0.05 -0.08 -0.04 7.19 6.63 3djgX1 ARG 97 H 0.01 0.08 -0.18 -0.55 8.46 7.82 3djgX1 ARG 97 HA 0.12 0.16 0.32 -0.75 4.34 4.18 3djgX1 ARG 97 HB2 0.00 -0.05 0.12 -0.04 1.90 1.94 3djgX1 ARG 97 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.73 3djgX1 ARG 97 HG2 0.05 -0.02 0.10 -0.04 1.67 1.77 3djgX1 ARG 97 HG3 0.09 0.29 0.15 -0.04 1.67 2.16 3djgX1 ARG 97 HD2 0.00 -0.04 0.05 -0.04 3.22 3.19 3djgX1 ARG 97 HD3 0.01 -0.02 0.03 -0.04 3.22 3.19 3djgX1 VAL 98 H -0.14 0.17 -0.25 -0.55 8.24 7.48 3djgX1 VAL 98 HA -0.07 0.05 0.40 -0.75 4.13 3.76 3djgX1 VAL 98 HB -0.17 0.18 0.18 -0.04 2.12 2.26 3djgX1 VAL 98 HG13 -0.08 0.00 -0.10 -0.04 0.97 0.76 3djgX1 VAL 98 HG23 -0.09 -0.01 0.05 -0.04 0.95 0.87 3djgX1 ILE 99 H -0.20 0.30 -0.09 -0.55 8.25 7.71 3djgX1 ILE 99 HA -0.08 0.03 0.38 -0.75 4.18 3.75 3djgX1 ILE 99 HB -0.02 0.01 0.07 -0.04 1.89 1.90 3djgX1 ILE 99 HG12 -0.04 0.03 -0.03 -0.04 1.49 1.40 3djgX1 ILE 99 HG13 -0.09 -0.04 -0.05 -0.04 1.21 1.00 3djgX1 ILE 99 HG23 -0.19 0.04 -0.05 -0.04 0.93 0.69 3djgX1 ILE 99 HD13 -0.05 -0.00 -0.00 -0.04 0.88 0.78 3djgX1 LYS 100 H -0.22 0.56 -0.15 -0.55 8.42 8.05 3djgX1 LYS 100 HA -0.13 -0.00 0.40 -0.75 4.32 3.83 3djgX1 LYS 100 HB2 -0.21 0.04 0.04 -0.04 1.87 1.71 3djgX1 LYS 100 HB3 0.02 0.03 0.12 -0.04 1.79 1.91 3djgX1 LYS 100 HG2 0.04 -0.10 -0.24 -0.04 1.46 1.11 3djgX1 LYS 100 HG3 0.07 0.01 0.02 -0.04 1.46 1.52 3djgX1 LYS 100 HD2 0.28 0.19 0.04 -0.04 1.69 2.16 3djgX1 LYS 100 HD3 0.11 -0.09 -0.04 -0.04 1.68 1.62 3djgX1 LYS 100 HE2 0.12 0.01 -0.03 -0.04 2.99 3.04 3djgX1 LYS 100 HE3 0.13 0.16 -0.30 -0.04 2.99 2.94 3djgX1 GLU 101 H -0.04 0.57 -0.11 -0.55 8.60 8.48 3djgX1 GLU 101 HA 0.00 0.02 0.52 -0.75 4.29 4.07 3djgX1 GLU 101 HB2 -0.02 0.12 0.19 -0.04 2.09 2.34 3djgX1 GLU 101 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.93 3djgX1 GLU 101 HG2 0.00 -0.05 0.06 -0.04 2.34 2.32 3djgX1 GLU 101 HG3 0.00 0.07 0.13 -0.04 2.34 2.50 3djgX1 LYS 102 H -0.04 0.47 -0.10 -0.55 8.42 8.20 3djgX1 LYS 102 HA -0.00 0.01 0.49 -0.75 4.32 4.06 3djgX1 LYS 102 HB2 -0.04 0.06 0.11 -0.04 1.87 1.96 3djgX1 LYS 102 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.70 3djgX1 LYS 102 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.38 3djgX1 LYS 102 HG3 -0.04 0.27 0.11 -0.04 1.46 1.76 3djgX1 LYS 102 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.56 3djgX1 LYS 102 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 3djgX1 LYS 102 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3djgX1 LYS 102 HE3 -0.06 -0.01 -0.08 -0.04 2.99 2.80 3djgX1 ARG 103 H -0.02 0.67 -0.12 -0.55 8.46 8.44 3djgX1 ARG 103 HA 0.07 -0.04 0.55 -0.75 4.34 4.17 3djgX1 ARG 103 HB2 -0.02 0.07 0.13 -0.04 1.90 2.04 3djgX1 ARG 103 HB3 0.00 0.16 0.21 -0.04 1.80 2.12 3djgX1 ARG 103 HG2 0.03 -0.05 0.01 -0.04 1.67 1.62 3djgX1 ARG 103 HG3 0.06 -0.09 0.10 -0.04 1.67 1.70 3djgX1 ARG 103 HD2 0.18 0.03 0.06 -0.04 3.22 3.45 3djgX1 ARG 103 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 3djgX1 ASP 104 H 0.01 0.73 0.00 -0.55 8.40 8.60 3djgX1 ASP 104 HA 0.00 0.00 0.34 -0.75 4.63 4.22 3djgX1 ASP 104 HB2 0.01 0.14 0.20 -0.04 2.71 3.02 3djgX1 ASP 104 HB3 0.01 -0.08 0.00 -0.04 2.70 2.59 3djgX1 ALA 105 H 0.02 0.54 -0.15 -0.55 8.40 8.27 3djgX1 ALA 105 HA 0.02 0.00 0.49 -0.75 4.34 4.09 3djgX1 ALA 105 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 3djgX1 TYR 106 H 0.14 0.52 -0.22 -0.55 8.29 8.17 3djgX1 TYR 106 HA -0.02 -0.02 0.40 -0.75 4.56 4.17 3djgX1 TYR 106 HB2 -0.02 0.09 0.17 -0.04 3.06 3.25 3djgX1 TYR 106 HB3 -0.03 0.13 0.21 -0.04 2.98 3.25 3djgX1 TYR 106 HD2 -0.02 0.01 0.02 -0.04 7.15 7.12 3djgX1 TYR 106 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.76 3djgX1 VAL 107 H -0.01 0.62 -0.01 -0.55 8.24 8.29 3djgX1 VAL 107 HA -0.28 -0.06 0.54 -0.75 4.13 3.58 3djgX1 VAL 107 HB -0.07 0.16 0.20 -0.04 2.12 2.36 3djgX1 VAL 107 HG13 -0.13 -0.02 -0.09 -0.04 0.97 0.69 3djgX1 VAL 107 HG23 -0.13 0.05 0.11 -0.04 0.95 0.94 3djgX1 SER 108 H -0.04 0.60 -0.19 -0.55 8.46 8.28 3djgX1 SER 108 HA -0.06 -0.04 0.44 -0.75 4.49 4.09 3djgX1 SER 108 HB2 -0.01 0.18 0.21 -0.04 3.95 4.30 3djgX1 SER 108 HB3 -0.01 -0.07 0.01 -0.04 3.93 3.82 3djgX1 ARG 109 H -0.02 0.58 -0.06 -0.55 8.46 8.41 3djgX1 ARG 109 HA 0.00 0.01 0.55 -0.75 4.34 4.14 3djgX1 ARG 109 HB2 0.06 0.15 0.21 -0.04 1.90 2.28 3djgX1 ARG 109 HB3 0.05 -0.07 0.04 -0.04 1.80 1.78 3djgX1 ARG 109 HG2 0.03 -0.05 0.06 -0.04 1.67 1.67 3djgX1 ARG 109 HG3 0.06 0.23 0.07 -0.04 1.67 1.99 3djgX1 ARG 109 HD2 0.07 -0.03 0.01 -0.04 3.22 3.23 3djgX1 ARG 109 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 3djgX1 LEU 110 H -0.20 0.61 -0.08 -0.55 8.37 8.16 3djgX1 LEU 110 HA -0.02 -0.01 0.49 -0.75 4.35 4.06 3djgX1 LEU 110 HB2 -0.33 0.16 0.18 -0.04 1.64 1.60 3djgX1 LEU 110 HB3 -0.32 -0.13 0.01 -0.04 1.64 1.17 3djgX1 LEU 110 HG -0.56 0.15 0.06 -0.04 1.64 1.24 3djgX1 LEU 110 HD13 -0.50 -0.02 -0.01 -0.04 0.93 0.36 3djgX1 LEU 110 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 3djgX1 ASN 111 H -0.14 0.75 -0.04 -0.55 8.53 8.55 3djgX1 ASN 111 HA -0.16 -0.02 0.43 -0.75 4.76 4.26 3djgX1 ASN 111 HB2 -0.06 0.16 0.13 -0.04 2.88 3.08 3djgX1 ASN 111 HB3 -0.05 -0.10 0.02 -0.04 2.79 2.61 3djgX1 ASN 111 HD21 -0.15 -0.09 -0.06 -0.04 7.03 6.69 3djgX1 ASN 111 HD22 -0.20 0.05 0.04 -0.04 7.74 7.60 3djgX1 ALA 112 H -0.02 0.53 -0.25 -0.55 8.40 8.11 3djgX1 ALA 112 HA 0.01 -0.00 0.49 -0.75 4.34 4.08 3djgX1 ALA 112 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 3djgX1 ILE 113 H 0.05 0.51 -0.07 -0.55 8.25 8.18 3djgX1 ILE 113 HA 0.03 0.04 0.49 -0.75 4.18 3.99 3djgX1 ILE 113 HB 0.13 0.07 0.22 -0.04 1.89 2.27 3djgX1 ILE 113 HG12 0.03 -0.03 0.03 -0.04 1.49 1.48 3djgX1 ILE 113 HG13 0.03 0.09 0.06 -0.04 1.21 1.35 3djgX1 ILE 113 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 3djgX1 ILE 113 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 3djgX1 TYR 114 H 0.33 0.71 -0.05 -0.55 8.29 8.72 3djgX1 TYR 114 HA -0.04 0.00 0.43 -0.75 4.56 4.20 3djgX1 TYR 114 HB2 -0.05 0.20 0.11 -0.04 3.06 3.28 3djgX1 TYR 114 HB3 -0.04 -0.10 -0.10 -0.04 2.98 2.69 3djgX1 TYR 114 HD2 -0.05 0.04 0.00 -0.04 7.15 7.10 3djgX1 TYR 114 HE2 -0.05 -0.05 -0.03 -0.04 6.85 6.68 3djgX1 GLN 115 H 0.08 0.54 -0.16 -0.55 8.47 8.38 3djgX1 GLN 115 HA 0.02 -0.02 0.53 -0.75 4.36 4.14 3djgX1 GLN 115 HB2 0.02 -0.04 0.14 -0.04 2.15 2.22 3djgX1 GLN 115 HB3 0.01 0.14 0.17 -0.04 2.02 2.31 3djgX1 GLN 115 HG2 -0.00 0.04 -0.11 -0.04 2.40 2.29 3djgX1 GLN 115 HG3 -0.00 -0.06 0.07 -0.04 2.39 2.35 3djgX1 GLN 115 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 3djgX1 GLN 115 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 3djgX1 ASN 116 H 0.01 0.50 -0.18 -0.55 8.53 8.32 3djgX1 ASN 116 HA -0.02 0.00 0.39 -0.75 4.76 4.38 3djgX1 ASN 116 HB2 -0.00 0.05 0.15 -0.04 2.88 3.04 3djgX1 ASN 116 HB3 -0.01 0.12 0.20 -0.04 2.79 3.06 3djgX1 ASN 116 HD21 -0.02 0.01 0.00 -0.04 7.03 6.98 3djgX1 ASN 116 HD22 -0.02 -0.02 0.09 -0.04 7.74 7.74 3djgX1 ASN 117 H -0.04 0.64 -0.07 -0.55 8.53 8.50 3djgX1 ASN 117 HA -0.08 0.02 0.41 -0.75 4.76 4.36 3djgX1 ASN 117 HB2 -0.14 0.12 0.14 -0.04 2.88 2.96 3djgX1 ASN 117 HB3 -0.14 -0.04 -0.04 -0.04 2.79 2.52 3djgX1 ASN 117 HD21 -0.16 -0.04 -0.07 -0.04 7.03 6.72 3djgX1 ASN 117 HD22 -0.33 -0.07 -0.06 -0.04 7.74 7.23 3djgX1 LEU 118 H -0.05 0.39 -0.31 -0.55 8.37 7.85 3djgX1 LEU 118 HA -0.07 0.04 0.51 -0.75 4.35 4.07 3djgX1 LEU 118 HB2 -0.03 0.15 0.17 -0.04 1.64 1.89 3djgX1 LEU 118 HB3 -0.04 0.06 -0.07 -0.04 1.64 1.54 3djgX1 LEU 118 HG -0.02 0.14 0.02 -0.04 1.64 1.74 3djgX1 LEU 118 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 3djgX1 LEU 118 HD23 -0.06 -0.03 -0.10 -0.04 0.89 0.66 3djgX1 THR 119 H -0.04 0.49 0.00 -0.55 8.28 8.18 3djgX1 THR 119 HA -0.03 0.06 0.44 -0.75 4.39 4.10 3djgX1 THR 119 HB -0.03 0.07 0.18 -0.04 4.32 4.50 3djgX1 THR 119 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 3djgX1 LYS 120 H -0.10 0.58 -0.13 -0.55 8.42 8.21 3djgX1 LYS 120 HA -0.19 0.03 0.39 -0.75 4.32 3.80 3djgX1 LYS 120 HB2 -0.10 0.08 0.09 -0.04 1.87 1.90 3djgX1 LYS 120 HB3 -0.12 -0.03 0.00 -0.04 1.79 1.60 3djgX1 LYS 120 HG2 -0.06 -0.03 0.02 -0.04 1.46 1.35 3djgX1 LYS 120 HG3 -0.06 0.09 0.03 -0.04 1.46 1.48 3djgX1 LYS 120 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.60 3djgX1 LYS 120 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 3djgX1 LYS 120 HE2 -0.05 0.00 -0.15 -0.04 2.99 2.75 3djgX1 LYS 120 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.87 3djgX1 SER 121 H -0.17 0.27 -0.45 -0.55 8.46 7.56 3djgX1 SER 121 HA -0.22 0.09 0.61 -0.75 4.49 4.22 3djgX1 SER 121 HB2 -0.10 0.06 0.14 -0.04 3.95 4.01 3djgX1 SER 121 HB3 -0.07 -0.04 0.09 -0.04 3.93 3.86 3djgX1 HIS 122 H -0.32 0.33 -0.54 -0.55 8.41 7.33 3djgX1 HIS 122 HA -0.00 0.04 0.30 -0.75 4.63 4.21 3djgX1 HIS 122 HB2 -0.01 0.15 0.16 -0.04 3.26 3.53 3djgX1 HIS 122 HB3 0.00 -0.10 0.16 -0.04 3.20 3.22 3djgX1 HIS 122 HD2 -0.00 -0.04 0.02 -0.04 6.97 6.90 3djgX1 HIS 122 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 3djgX1 ILE 123 H -0.03 0.48 -0.09 -0.55 8.25 8.06 3djgX1 ILE 123 HA 0.01 0.23 0.79 -0.75 4.18 4.45 3djgX1 ILE 123 HB -0.04 -0.06 -0.01 -0.04 1.89 1.73 3djgX1 ILE 123 HG12 -0.03 -0.02 -0.17 -0.04 1.49 1.24 3djgX1 ILE 123 HG13 -0.02 0.17 -0.34 -0.04 1.21 0.98 3djgX1 ILE 123 HG23 -0.07 -0.03 -0.38 -0.04 0.93 0.42 3djgX1 ILE 123 HD13 -0.05 -0.02 -0.23 -0.04 0.88 0.54 3djgX1 GLU 124 H -0.01 0.47 0.29 -0.55 8.60 8.80 3djgX1 GLU 124 HA -0.00 0.09 0.62 -0.75 4.29 4.24 3djgX1 GLU 124 HB2 -0.02 0.07 0.17 -0.04 2.09 2.27 3djgX1 GLU 124 HB3 -0.05 -0.04 -0.15 -0.04 1.99 1.71 3djgX1 GLU 124 HG2 0.06 -0.02 0.01 -0.04 2.34 2.36 3djgX1 GLU 124 HG3 0.08 0.05 -0.04 -0.04 2.34 2.39 3djgX1 ILE 125 H -0.04 0.21 0.19 -0.55 8.25 8.06 3djgX1 ILE 125 HA -0.10 0.19 0.96 -0.75 4.18 4.47 3djgX1 ILE 125 HB -0.04 -0.00 0.13 -0.04 1.89 1.94 3djgX1 ILE 125 HG12 -0.05 -0.05 -0.09 -0.04 1.49 1.25 3djgX1 ILE 125 HG13 -0.04 0.11 -0.25 -0.04 1.21 0.99 3djgX1 ILE 125 HG23 -0.05 -0.03 -0.18 -0.04 0.93 0.63 3djgX1 ILE 125 HD13 -0.02 -0.00 0.02 -0.04 0.88 0.83 3djgX1 ILE 126 H -0.15 0.80 0.33 -0.55 8.25 8.68 3djgX1 ILE 126 HA -0.10 0.17 0.83 -0.75 4.18 4.32 3djgX1 ILE 126 HB -0.31 -0.05 0.03 -0.04 1.89 1.51 3djgX1 ILE 126 HG12 -0.25 0.06 -0.17 -0.04 1.49 1.09 3djgX1 ILE 126 HG13 -0.28 -0.03 -0.42 -0.04 1.21 0.43 3djgX1 ILE 126 HG23 -0.31 0.00 -0.25 -0.04 0.93 0.34 3djgX1 ILE 126 HD13 -0.92 0.00 -0.21 -0.04 0.88 -0.29 3djgX1 ARG 127 H -0.05 0.21 0.09 -0.55 8.46 8.16 3djgX1 ARG 127 HA -0.07 0.00 0.80 -0.75 4.34 4.32 3djgX1 ARG 127 HB2 -0.03 0.00 0.13 -0.04 1.90 1.96 3djgX1 ARG 127 HB3 -0.04 0.00 0.01 -0.04 1.80 1.73 3djgX1 ARG 127 HG2 -0.05 0.06 -0.03 -0.04 1.67 1.61 3djgX1 ARG 127 HG3 -0.04 0.00 -0.18 -0.04 1.67 1.41 3djgX1 ARG 127 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.14 3djgX1 ARG 127 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 3djgX1 GLY 128 H -0.08 0.48 0.14 -0.55 8.43 8.43 3djgX1 GLY 128 HA2 -0.04 0.05 0.32 -0.51 4.01 3.83 3djgX1 GLY 128 HA3 -0.02 0.19 0.65 -0.51 4.01 4.31 3djgX1 HIS 129 H 0.07 0.19 0.14 -0.55 8.41 8.26 3djgX1 HIS 129 HA -0.06 0.01 0.67 -0.75 4.63 4.50 3djgX1 HIS 129 HB2 -0.05 -0.03 0.05 -0.04 3.26 3.19 3djgX1 HIS 129 HB3 -0.03 -0.00 0.17 -0.04 3.20 3.29 3djgX1 HIS 129 HD2 -0.01 -0.05 -0.33 -0.04 6.97 6.54 3djgX1 HIS 129 HE1 0.02 -0.16 -0.08 -0.04 7.75 7.48 3djgX1 ALA 130 H -0.38 0.04 0.13 -0.55 8.40 7.65 3djgX1 ALA 130 HA -0.14 0.32 0.71 -0.75 4.34 4.48 3djgX1 ALA 130 HB3 -0.25 -0.02 -0.02 -0.04 1.41 1.07 3djgX1 ALA 131 H -0.10 0.49 0.36 -0.55 8.40 8.60 3djgX1 ALA 131 HA -0.11 0.08 0.63 -0.75 4.34 4.20 3djgX1 ALA 131 HB3 0.09 0.02 -0.01 -0.04 1.41 1.47 3djgX1 PHE 132 H 0.11 0.65 0.26 -0.55 8.34 8.81 3djgX1 PHE 132 HA 0.02 0.11 0.79 -0.75 4.62 4.78 3djgX1 PHE 132 HB2 0.01 0.06 0.10 -0.04 3.15 3.29 3djgX1 PHE 132 HB3 0.01 0.18 0.10 -0.04 3.06 3.31 3djgX1 PHE 132 HD2 0.01 0.14 -0.06 -0.04 7.28 7.33 3djgX1 PHE 132 HE2 0.00 -0.03 -0.10 -0.04 7.38 7.20 3djgX1 PHE 132 HZ -0.00 -0.04 -0.10 -0.04 7.32 7.14 3djgX1 THR 133 H 0.18 0.55 0.31 -0.55 8.28 8.78 3djgX1 THR 133 HA 0.08 0.13 0.75 -0.75 4.39 4.60 3djgX1 THR 133 HB 0.05 -0.09 0.09 -0.04 4.32 4.33 3djgX1 THR 133 HG23 0.05 0.01 -0.23 -0.04 1.22 1.01 3djgX1 SER 134 H 0.05 0.10 0.08 -0.55 8.46 8.14 3djgX1 SER 134 HA 0.03 0.28 0.48 -0.75 4.49 4.52 3djgX1 SER 134 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 3djgX1 SER 134 HB3 0.03 -0.01 0.05 -0.04 3.93 3.95 3djgX1 ASP 135 H 0.05 -0.07 -0.50 -0.55 8.40 7.33 3djgX1 ASP 135 HA 0.02 0.04 0.37 -0.75 4.63 4.30 3djgX1 ASP 135 HB2 0.05 0.06 -0.06 -0.04 2.71 2.71 3djgX1 ASP 135 HB3 0.03 0.01 -0.06 -0.04 2.70 2.64 3djgX1 PRO 136 HA 0.00 0.07 0.39 -0.51 4.44 4.39 3djgX1 PRO 136 HB2 0.01 -0.01 0.09 -0.04 2.28 2.33 3djgX1 PRO 136 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 3djgX1 PRO 136 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 3djgX1 PRO 136 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 3djgX1 PRO 136 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 3djgX1 PRO 136 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 3djgX1 LYS 137 H 0.02 0.02 -0.10 -0.55 8.42 7.80 3djgX1 LYS 137 HA 0.01 0.19 0.62 -0.75 4.32 4.38 3djgX1 LYS 137 HB2 0.01 0.08 0.04 -0.04 1.87 1.96 3djgX1 LYS 137 HB3 0.01 -0.07 0.01 -0.04 1.79 1.70 3djgX1 LYS 137 HG2 0.02 -0.09 -0.03 -0.04 1.46 1.32 3djgX1 LYS 137 HG3 0.04 0.08 -0.25 -0.04 1.46 1.29 3djgX1 LYS 137 HD2 0.02 0.04 -0.06 -0.04 1.69 1.64 3djgX1 LYS 137 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 3djgX1 LYS 137 HE2 0.04 0.04 -0.16 -0.04 2.99 2.87 3djgX1 LYS 137 HE3 0.03 0.00 -0.12 -0.04 2.99 2.86 3djgX1 PRO 138 HA 0.09 0.06 0.29 -0.51 4.44 4.37 3djgX1 PRO 138 HB2 0.10 0.02 0.04 -0.04 2.28 2.39 3djgX1 PRO 138 HB3 0.07 -0.05 0.01 -0.04 2.02 2.01 3djgX1 PRO 138 HG2 -0.02 0.12 0.04 -0.04 2.03 2.14 3djgX1 PRO 138 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 3djgX1 PRO 138 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 3djgX1 PRO 138 HD3 -0.01 0.16 0.26 -0.04 3.65 4.02 3djgX1 THR 139 H 0.21 0.25 0.24 -0.55 8.28 8.43 3djgX1 THR 139 HA 0.12 0.19 0.85 -0.75 4.39 4.79 3djgX1 THR 139 HB 0.08 -0.13 0.02 -0.04 4.32 4.26 3djgX1 THR 139 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.06 3djgX1 ILE 140 H 0.09 0.69 0.35 -0.55 8.25 8.83 3djgX1 ILE 140 HA -0.06 0.20 1.10 -0.75 4.18 4.67 3djgX1 ILE 140 HB -0.21 -0.03 -0.03 -0.04 1.89 1.58 3djgX1 ILE 140 HG12 0.07 0.15 -0.01 -0.04 1.49 1.66 3djgX1 ILE 140 HG13 0.10 -0.03 -0.35 -0.04 1.21 0.89 3djgX1 ILE 140 HG23 -0.48 -0.01 -0.24 -0.04 0.93 0.16 3djgX1 ILE 140 HD13 -0.17 -0.03 -0.20 -0.04 0.88 0.45 3djgX1 GLU 141 H -0.02 0.71 0.33 -0.55 8.60 9.07 3djgX1 GLU 141 HA 0.07 0.38 0.94 -0.75 4.29 4.93 3djgX1 GLU 141 HB2 0.03 -0.01 -0.16 -0.04 2.09 1.91 3djgX1 GLU 141 HB3 0.03 -0.00 0.04 -0.04 1.99 2.02 3djgX1 GLU 141 HG2 0.04 -0.22 -0.26 -0.04 2.34 1.86 3djgX1 GLU 141 HG3 0.02 0.11 -0.33 -0.04 2.34 2.10 3djgX1 VAL 142 H 0.17 0.82 0.16 -0.55 8.24 8.84 3djgX1 VAL 142 HA 0.05 0.25 0.74 -0.75 4.13 4.41 3djgX1 VAL 142 HB 0.16 0.04 -0.08 -0.04 2.12 2.19 3djgX1 VAL 142 HG13 -0.02 0.02 -0.47 -0.04 0.97 0.46 3djgX1 VAL 142 HG23 -0.04 0.00 -0.39 -0.04 0.95 0.48 3djgX1 SER 143 H 0.05 0.20 0.08 -0.55 8.46 8.25 3djgX1 SER 143 HA 0.03 0.02 0.35 -0.75 4.49 4.14 3djgX1 SER 143 HB2 0.05 0.13 -0.21 -0.04 3.95 3.88 3djgX1 SER 143 HB3 0.03 0.03 0.23 -0.04 3.93 4.18 3djgX1 GLY 144 H 0.03 0.04 -0.26 -0.55 8.43 7.70 3djgX1 GLY 144 HA2 0.01 -0.02 0.21 -0.51 4.01 3.71 3djgX1 GLY 144 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 3djgX1 LYS 145 H 0.04 0.42 -0.49 -0.55 8.42 7.84 3djgX1 LYS 145 HA -0.09 0.16 0.87 -0.75 4.32 4.51 3djgX1 LYS 145 HB2 0.07 0.10 0.06 -0.04 1.87 2.06 3djgX1 LYS 145 HB3 -0.28 0.01 -0.01 -0.04 1.79 1.47 3djgX1 LYS 145 HG2 -0.01 0.02 -0.16 -0.04 1.46 1.27 3djgX1 LYS 145 HG3 0.04 0.01 -0.01 -0.04 1.46 1.46 3djgX1 LYS 145 HD2 -0.09 0.01 0.05 -0.04 1.69 1.62 3djgX1 LYS 145 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.61 3djgX1 LYS 145 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.97 3djgX1 LYS 145 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.95 3djgX1 LYS 146 H -0.24 0.19 0.18 -0.55 8.42 8.00 3djgX1 LYS 146 HA -0.07 0.32 1.00 -0.75 4.32 4.82 3djgX1 LYS 146 HB2 -0.10 0.01 0.11 -0.04 1.87 1.85 3djgX1 LYS 146 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.71 3djgX1 LYS 146 HG2 -0.00 0.04 -0.15 -0.04 1.46 1.31 3djgX1 LYS 146 HG3 -0.04 -0.05 -0.21 -0.04 1.46 1.12 3djgX1 LYS 146 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 3djgX1 LYS 146 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.55 3djgX1 LYS 146 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 3djgX1 LYS 146 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.91 3djgX1 TYR 147 H 0.12 0.60 0.34 -0.55 8.29 8.80 3djgX1 TYR 147 HA 0.10 0.26 0.87 -0.75 4.56 5.04 3djgX1 TYR 147 HB2 0.02 -0.11 -0.05 -0.04 3.06 2.87 3djgX1 TYR 147 HB3 0.14 0.08 -0.03 -0.04 2.98 3.13 3djgX1 TYR 147 HD2 0.17 0.03 -0.17 -0.04 7.15 7.14 3djgX1 TYR 147 HE2 0.06 0.01 -0.14 -0.04 6.85 6.75 3djgX1 THR 148 H 0.22 0.65 0.26 -0.55 8.28 8.85 3djgX1 THR 148 HA 0.14 0.16 0.87 -0.75 4.39 4.81 3djgX1 THR 148 HB 0.08 -0.06 -0.21 -0.04 4.32 4.09 3djgX1 THR 148 HG23 0.07 -0.01 -0.27 -0.04 1.22 0.97 3djgX1 ALA 149 H 0.13 0.49 0.16 -0.55 8.40 8.64 3djgX1 ALA 149 HA 0.16 0.22 0.42 -0.75 4.34 4.39 3djgX1 ALA 149 HB3 0.25 0.03 -0.26 -0.04 1.41 1.38 3djgX1 PRO 150 HA -0.04 0.10 0.62 -0.51 4.44 4.61 3djgX1 PRO 150 HB2 -0.44 0.03 0.04 -0.04 2.28 1.87 3djgX1 PRO 150 HB3 -0.08 -0.02 0.15 -0.04 2.02 2.02 3djgX1 PRO 150 HG2 0.17 0.11 0.17 -0.04 2.03 2.43 3djgX1 PRO 150 HG3 0.07 -0.01 0.11 -0.04 2.03 2.15 3djgX1 PRO 150 HD2 0.20 0.27 0.33 -0.04 3.68 4.44 3djgX1 PRO 150 HD3 0.10 0.06 0.16 -0.04 3.65 3.93 3djgX1 HIS 151 H 0.26 0.14 -0.38 -0.55 8.41 7.88 3djgX1 HIS 151 HA 0.38 0.23 0.87 -0.75 4.63 5.36 3djgX1 HIS 151 HB2 0.49 0.08 0.18 -0.04 3.26 3.98 3djgX1 HIS 151 HB3 0.45 -0.08 -0.05 -0.04 3.20 3.47 3djgX1 HIS 151 HD2 0.18 0.15 0.03 -0.04 6.97 7.28 3djgX1 HIS 151 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.66 3djgX1 ILE 152 H 0.33 0.58 0.24 -0.55 8.25 8.85 3djgX1 ILE 152 HA 0.17 0.22 1.03 -0.75 4.18 4.83 3djgX1 ILE 152 HB 0.17 0.03 0.15 -0.04 1.89 2.20 3djgX1 ILE 152 HG12 0.15 -0.06 -0.19 -0.04 1.49 1.35 3djgX1 ILE 152 HG13 0.17 0.13 -0.40 -0.04 1.21 1.06 3djgX1 ILE 152 HG23 0.15 -0.04 -0.22 -0.04 0.93 0.78 3djgX1 ILE 152 HD13 0.19 -0.01 -0.18 -0.04 0.88 0.84 3djgX1 LEU 153 H -0.02 0.67 0.37 -0.55 8.37 8.84 3djgX1 LEU 153 HA 0.26 0.19 0.89 -0.75 4.35 4.94 3djgX1 LEU 153 HB2 0.17 0.07 -0.09 -0.04 1.64 1.75 3djgX1 LEU 153 HB3 -0.17 -0.04 0.13 -0.04 1.64 1.52 3djgX1 LEU 153 HG 0.04 -0.11 -0.53 -0.04 1.64 1.00 3djgX1 LEU 153 HD13 0.17 0.02 -0.29 -0.04 0.93 0.78 3djgX1 LEU 153 HD23 0.06 -0.01 -0.15 -0.04 0.89 0.75 3djgX1 ILE 154 H 0.14 0.89 0.41 -0.55 8.25 9.14 3djgX1 ILE 154 HA 0.04 0.10 0.99 -0.75 4.18 4.55 3djgX1 ILE 154 HB 0.11 0.05 0.31 -0.04 1.89 2.31 3djgX1 ILE 154 HG12 0.22 -0.01 -0.01 -0.04 1.49 1.65 3djgX1 ILE 154 HG13 0.21 0.05 -0.09 -0.04 1.21 1.34 3djgX1 ILE 154 HG23 0.08 -0.05 0.02 -0.04 0.93 0.93 3djgX1 ILE 154 HD13 0.20 0.01 -0.02 -0.04 0.88 1.03 3djgX1 ALA 155 H 0.00 0.81 0.24 -0.55 8.40 8.91 3djgX1 ALA 155 HA 0.04 0.21 0.91 -0.75 4.34 4.75 3djgX1 ALA 155 HB3 0.02 -0.01 0.01 -0.04 1.41 1.38 3djgX1 THR 156 H 0.03 0.22 0.06 -0.55 8.28 8.05 3djgX1 THR 156 HA 0.00 0.06 0.45 -0.75 4.39 4.15 3djgX1 THR 156 HB 0.02 0.02 0.20 -0.04 4.32 4.52 3djgX1 THR 156 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.16 3djgX1 GLY 157 H 0.04 -0.03 -0.16 -0.55 8.43 7.73 3djgX1 GLY 157 HA2 0.03 -0.22 0.31 -0.51 4.01 3.63 3djgX1 GLY 157 HA3 0.02 0.04 0.33 -0.51 4.01 3.89 3djgX1 GLY 158 H 0.02 0.04 0.17 -0.55 8.43 8.12 3djgX1 GLY 158 HA2 0.02 0.22 0.96 -0.51 4.01 4.70 3djgX1 GLY 158 HA3 0.03 -0.02 0.19 -0.51 4.01 3.71 3djgX1 MET 159 H 0.01 0.53 0.33 -0.55 8.47 8.79 3djgX1 MET 159 HA 0.01 0.00 0.53 -0.75 4.52 4.32 3djgX1 MET 159 HB2 0.00 0.00 0.11 -0.04 2.15 2.22 3djgX1 MET 159 HB3 -0.00 0.05 0.11 -0.04 2.03 2.14 3djgX1 MET 159 HG2 0.00 -0.07 -0.39 -0.04 2.63 2.13 3djgX1 MET 159 HG3 -0.01 0.00 -0.10 -0.04 2.56 2.41 3djgX1 MET 159 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.07 3djgX1 PRO 160 HA 0.04 0.08 0.67 -0.51 4.44 4.72 3djgX1 PRO 160 HB2 0.05 0.13 0.02 -0.04 2.28 2.44 3djgX1 PRO 160 HB3 0.07 -0.00 0.22 -0.04 2.02 2.26 3djgX1 PRO 160 HG2 0.06 -0.03 0.15 -0.04 2.03 2.17 3djgX1 PRO 160 HG3 0.07 -0.01 0.15 -0.04 2.03 2.20 3djgX1 PRO 160 HD2 0.02 0.20 0.22 -0.04 3.68 4.08 3djgX1 PRO 160 HD3 0.03 0.11 0.24 -0.04 3.65 3.99 3djgX1 SER 161 H 0.02 0.47 0.31 -0.55 8.46 8.72 3djgX1 SER 161 HA -0.05 0.13 0.70 -0.75 4.49 4.51 3djgX1 SER 161 HB2 -0.01 -0.03 -0.28 -0.04 3.95 3.59 3djgX1 SER 161 HB3 0.00 -0.01 -0.23 -0.04 3.93 3.65 3djgX1 THR 162 H -0.16 0.25 0.12 -0.55 8.28 7.94 3djgX1 THR 162 HA -0.34 0.16 0.70 -0.75 4.39 4.15 3djgX1 THR 162 HB -0.41 0.10 -0.00 -0.04 4.32 3.97 3djgX1 THR 162 HG23 -0.03 -0.00 -0.27 -0.04 1.22 0.88 3djgX1 PRO 163 HA -0.29 0.03 0.46 -0.51 4.44 4.12 3djgX1 PRO 163 HB2 -0.58 0.04 -0.05 -0.04 2.28 1.65 3djgX1 PRO 163 HB3 -0.37 0.06 0.05 -0.04 2.02 1.73 3djgX1 PRO 163 HG2 -2.25 0.07 0.02 -0.04 2.03 -0.17 3djgX1 PRO 163 HG3 -0.72 0.02 0.01 -0.04 2.03 1.30 3djgX1 PRO 163 HD2 -1.70 0.15 0.12 -0.04 3.68 2.22 3djgX1 PRO 163 HD3 -1.11 0.10 0.15 -0.04 3.65 2.74 3djgX1 HIS 164 H -0.04 0.12 0.18 -0.55 8.41 8.12 3djgX1 HIS 164 HA -0.09 0.17 0.77 -0.75 4.63 4.72 3djgX1 HIS 164 HB2 -0.07 0.01 0.18 -0.04 3.26 3.34 3djgX1 HIS 164 HB3 -0.05 -0.15 0.06 -0.04 3.20 3.01 3djgX1 HIS 164 HD2 -0.06 0.00 0.05 -0.04 6.97 6.92 3djgX1 HIS 164 HE1 -0.03 0.03 0.02 -0.04 7.75 7.72 3djgX1 GLU 165 H 0.03 0.20 0.15 -0.55 8.60 8.43 3djgX1 GLU 165 HA 0.01 0.27 0.39 -0.75 4.29 4.20 3djgX1 GLU 165 HB2 0.02 0.01 0.17 -0.04 2.09 2.25 3djgX1 GLU 165 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 3djgX1 GLU 165 HG2 0.02 0.09 0.05 -0.04 2.34 2.46 3djgX1 GLU 165 HG3 0.03 0.00 0.18 -0.04 2.34 2.51 3djgX1 SER 166 H 0.06 -0.02 -0.37 -0.55 8.46 7.57 3djgX1 SER 166 HA 0.01 0.12 0.32 -0.75 4.49 4.18 3djgX1 SER 166 HB2 -0.02 0.06 0.03 -0.04 3.95 3.98 3djgX1 SER 166 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 3djgX1 GLN 167 H 0.03 0.04 -0.30 -0.55 8.47 7.70 3djgX1 GLN 167 HA 0.00 0.14 0.63 -0.75 4.36 4.38 3djgX1 GLN 167 HB2 0.01 -0.10 0.07 -0.04 2.15 2.08 3djgX1 GLN 167 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 3djgX1 GLN 167 HG2 0.00 0.08 -0.08 -0.04 2.40 2.36 3djgX1 GLN 167 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 3djgX1 GLN 167 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3djgX1 GLN 167 HE22 -0.04 0.04 -0.05 -0.04 7.69 7.59 3djgX1 ILE 168 H -0.01 0.53 -0.01 -0.55 8.25 8.20 3djgX1 ILE 168 HA 0.04 0.42 0.84 -0.75 4.18 4.72 3djgX1 ILE 168 HB -0.06 -0.16 -0.01 -0.04 1.89 1.62 3djgX1 ILE 168 HG12 0.05 0.26 -0.12 -0.04 1.49 1.65 3djgX1 ILE 168 HG13 -0.02 -0.17 -0.44 -0.04 1.21 0.54 3djgX1 ILE 168 HG23 0.20 0.00 -0.43 -0.04 0.93 0.66 3djgX1 ILE 168 HD13 0.01 -0.05 -0.08 -0.04 0.88 0.72 3djgX1 PRO 169 HA 0.03 0.02 0.63 -0.51 4.44 4.62 3djgX1 PRO 169 HB2 0.04 -0.04 0.12 -0.04 2.28 2.36 3djgX1 PRO 169 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 3djgX1 PRO 169 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 3djgX1 PRO 169 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 3djgX1 PRO 169 HD2 0.05 0.28 0.34 -0.04 3.68 4.30 3djgX1 PRO 169 HD3 0.03 0.31 -0.11 -0.04 3.65 3.84 3djgX1 GLY 170 H 0.05 0.09 0.25 -0.55 8.43 8.28 3djgX1 GLY 170 HA2 0.06 -0.02 0.38 -0.51 4.01 3.92 3djgX1 GLY 170 HA3 0.08 0.45 0.76 -0.51 4.01 4.79 3djgX1 ALA 171 H 0.08 0.44 -0.14 -0.55 8.40 8.23 3djgX1 ALA 171 HA 0.48 0.05 0.18 -0.75 4.34 4.29 3djgX1 ALA 171 HB3 -0.18 0.01 -0.07 -0.04 1.41 1.13 3djgX1 SER 172 H 0.07 0.01 -0.32 -0.55 8.46 7.68 3djgX1 SER 172 HA 0.09 0.11 0.33 -0.75 4.49 4.26 3djgX1 SER 172 HB2 0.04 0.04 0.10 -0.04 3.95 4.08 3djgX1 SER 172 HB3 0.02 -0.07 0.07 -0.04 3.93 3.91 3djgX1 LEU 173 H 0.14 0.44 -0.49 -0.55 8.37 7.91 3djgX1 LEU 173 HA 0.06 0.09 0.67 -0.75 4.35 4.41 3djgX1 LEU 173 HB2 0.08 0.13 -0.02 -0.04 1.64 1.79 3djgX1 LEU 173 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.58 3djgX1 LEU 173 HG 0.06 -0.11 -0.04 -0.04 1.64 1.51 3djgX1 LEU 173 HD13 0.04 0.01 -0.16 -0.04 0.93 0.77 3djgX1 LEU 173 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 3djgX1 GLY 174 H 0.31 0.39 -0.17 -0.55 8.43 8.41 3djgX1 GLY 174 HA2 -0.05 0.05 0.74 -0.51 4.01 4.25 3djgX1 GLY 174 HA3 0.02 -0.04 0.33 -0.51 4.01 3.81 3djgX1 ILE 175 H -0.03 0.63 0.43 -0.55 8.25 8.74 3djgX1 ILE 175 HA 0.13 0.23 0.92 -0.75 4.18 4.71 3djgX1 ILE 175 HB 0.07 -0.18 0.19 -0.04 1.89 1.93 3djgX1 ILE 175 HG12 -0.00 0.09 -0.00 -0.04 1.49 1.53 3djgX1 ILE 175 HG13 0.05 -0.10 -0.21 -0.04 1.21 0.92 3djgX1 ILE 175 HG23 0.03 0.05 -0.08 -0.04 0.93 0.89 3djgX1 ILE 175 HD13 0.06 -0.02 -0.22 -0.04 0.88 0.66 3djgX1 THR 176 H 0.12 0.05 0.20 -0.55 8.28 8.10 3djgX1 THR 176 HA 0.16 0.40 0.96 -0.75 4.39 5.15 3djgX1 THR 176 HB 0.11 -0.09 0.30 -0.04 4.32 4.61 3djgX1 THR 176 HG23 0.14 0.07 -0.10 -0.04 1.22 1.29 3djgX1 SER 177 H 0.10 0.20 0.22 -0.55 8.46 8.43 3djgX1 SER 177 HA 0.04 0.12 0.43 -0.75 4.49 4.33 3djgX1 SER 177 HB2 0.13 0.09 0.11 -0.04 3.95 4.24 3djgX1 SER 177 HB3 0.05 -0.02 0.15 -0.04 3.93 4.06 3djgX1 ASP 178 H 0.13 0.03 -0.17 -0.55 8.40 7.84 3djgX1 ASP 178 HA 0.26 0.14 0.42 -0.75 4.63 4.69 3djgX1 ASP 178 HB2 0.09 -0.05 0.09 -0.04 2.71 2.79 3djgX1 ASP 178 HB3 0.09 0.11 -0.02 -0.04 2.70 2.83 3djgX1 GLY 179 H 0.12 0.02 -0.20 -0.55 8.43 7.82 3djgX1 GLY 179 HA2 0.08 0.11 0.41 -0.51 4.01 4.10 3djgX1 GLY 179 HA3 0.08 0.03 0.32 -0.51 4.01 3.92 3djgX1 PHE 180 H 0.17 0.26 -0.26 -0.55 8.34 7.96 3djgX1 PHE 180 HA -0.05 0.05 0.37 -0.75 4.62 4.24 3djgX1 PHE 180 HB2 -0.13 -0.06 0.03 -0.04 3.15 2.95 3djgX1 PHE 180 HB3 -0.41 0.18 0.11 -0.04 3.06 2.89 3djgX1 PHE 180 HD2 -0.83 0.01 -0.13 -0.04 7.28 6.29 3djgX1 PHE 180 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 3djgX1 PHE 180 HZ 0.17 0.02 -0.09 -0.04 7.32 7.39 3djgX1 PHE 181 H 0.17 0.31 -0.36 -0.55 8.34 7.90 3djgX1 PHE 181 HA 0.04 0.11 0.44 -0.75 4.62 4.46 3djgX1 PHE 181 HB2 0.10 0.09 0.14 -0.04 3.15 3.44 3djgX1 PHE 181 HB3 0.07 0.02 0.16 -0.04 3.06 3.28 3djgX1 PHE 181 HD2 0.14 0.08 0.02 -0.04 7.28 7.47 3djgX1 PHE 181 HE2 0.17 0.02 -0.28 -0.04 7.38 7.25 3djgX1 PHE 181 HZ 0.13 -0.08 -0.17 -0.04 7.32 7.15 3djgX1 GLN 182 H 0.10 0.26 -0.52 -0.55 8.47 7.76 3djgX1 GLN 182 HA 0.10 0.14 0.75 -0.75 4.36 4.59 3djgX1 GLN 182 HB2 0.06 0.06 0.10 -0.04 2.15 2.33 3djgX1 GLN 182 HB3 0.05 -0.05 0.07 -0.04 2.02 2.05 3djgX1 GLN 182 HG2 0.07 0.02 -0.02 -0.04 2.40 2.42 3djgX1 GLN 182 HG3 0.11 0.04 -0.11 -0.04 2.39 2.39 3djgX1 GLN 182 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.89 3djgX1 GLN 182 HE22 0.05 0.01 -0.03 -0.04 7.69 7.68 3djgX1 LEU 183 H -0.01 0.27 -0.21 -0.55 8.37 7.87 3djgX1 LEU 183 HA -0.09 -0.05 0.39 -0.75 4.35 3.85 3djgX1 LEU 183 HB2 -0.12 0.09 0.11 -0.04 1.64 1.67 3djgX1 LEU 183 HB3 -0.49 0.02 0.05 -0.04 1.64 1.18 3djgX1 LEU 183 HG -0.14 0.05 0.14 -0.04 1.64 1.66 3djgX1 LEU 183 HD13 -0.36 -0.01 0.03 -0.04 0.93 0.56 3djgX1 LEU 183 HD23 -0.15 -0.02 0.02 -0.04 0.89 0.70 3djgX1 GLU 184 H -0.11 0.06 0.21 -0.55 8.60 8.21 3djgX1 GLU 184 HA 0.20 0.23 0.83 -0.75 4.29 4.79 3djgX1 GLU 184 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.02 3djgX1 GLU 184 HB3 0.05 -0.04 0.13 -0.04 1.99 2.08 3djgX1 GLU 184 HG2 0.04 0.30 -0.18 -0.04 2.34 2.46 3djgX1 GLU 184 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 3djgX1 GLU 185 H -0.47 0.17 0.04 -0.55 8.60 7.79 3djgX1 GLU 185 HA -0.30 0.04 0.59 -0.75 4.29 3.88 3djgX1 GLU 185 HB2 -0.18 0.04 0.04 -0.04 2.09 1.95 3djgX1 GLU 185 HB3 -0.13 0.05 -0.10 -0.04 1.99 1.77 3djgX1 GLU 185 HG2 -0.24 -0.13 -0.05 -0.04 2.34 1.87 3djgX1 GLU 185 HG3 -0.23 0.09 -0.33 -0.04 2.34 1.82 3djgX1 LEU 186 H -0.25 0.09 0.09 -0.55 8.37 7.75 3djgX1 LEU 186 HA -1.02 0.11 0.42 -0.75 4.35 3.10 3djgX1 LEU 186 HB2 0.35 -0.07 0.04 -0.04 1.64 1.92 3djgX1 LEU 186 HB3 0.03 -0.04 0.12 -0.04 1.64 1.71 3djgX1 LEU 186 HG -0.02 0.17 -0.38 -0.04 1.64 1.37 3djgX1 LEU 186 HD13 0.24 -0.02 -0.09 -0.04 0.93 1.01 3djgX1 LEU 186 HD23 0.18 -0.00 -0.12 -0.04 0.89 0.91 3djgX1 PRO 187 HA -0.16 0.03 0.57 -0.51 4.44 4.37 3djgX1 PRO 187 HB2 -0.10 -0.00 -0.24 -0.04 2.28 1.90 3djgX1 PRO 187 HB3 -0.15 0.05 -0.07 -0.04 2.02 1.81 3djgX1 PRO 187 HG2 -0.12 -0.00 -0.02 -0.04 2.03 1.85 3djgX1 PRO 187 HG3 -0.20 0.02 0.01 -0.04 2.03 1.81 3djgX1 PRO 187 HD2 -0.46 0.05 0.18 -0.04 3.68 3.41 3djgX1 PRO 187 HD3 -0.69 0.29 0.24 -0.04 3.65 3.44 3djgX1 GLY 188 H -0.08 0.10 0.18 -0.55 8.43 8.08 3djgX1 GLY 188 HA2 -0.03 0.15 0.39 -0.51 4.01 4.01 3djgX1 GLY 188 HA3 -0.04 0.03 0.35 -0.51 4.01 3.84 3djgX1 ARG 189 H -0.05 0.01 0.03 -0.55 8.46 7.90 3djgX1 ARG 189 HA -0.03 0.34 1.01 -0.75 4.34 4.90 3djgX1 ARG 189 HB2 -0.03 0.05 0.02 -0.04 1.90 1.90 3djgX1 ARG 189 HB3 -0.04 -0.12 0.33 -0.04 1.80 1.92 3djgX1 ARG 189 HG2 -0.03 0.14 -0.12 -0.04 1.67 1.61 3djgX1 ARG 189 HG3 -0.04 -0.09 -0.26 -0.04 1.67 1.25 3djgX1 ARG 189 HD2 -0.02 0.22 0.11 -0.04 3.22 3.49 3djgX1 ARG 189 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 3djgX1 SER 190 H -0.03 0.83 0.27 -0.55 8.46 8.98 3djgX1 SER 190 HA -0.06 0.16 1.06 -0.75 4.49 4.90 3djgX1 SER 190 HB2 -0.01 0.02 -0.09 -0.04 3.95 3.83 3djgX1 SER 190 HB3 -0.02 -0.04 -0.15 -0.04 3.93 3.67 3djgX1 VAL 191 H -0.09 0.64 0.39 -0.55 8.24 8.63 3djgX1 VAL 191 HA -0.07 0.25 1.00 -0.75 4.13 4.55 3djgX1 VAL 191 HB -0.15 -0.06 0.14 -0.04 2.12 2.01 3djgX1 VAL 191 HG13 -0.13 -0.02 -0.21 -0.04 0.97 0.58 3djgX1 VAL 191 HG23 -0.07 0.00 -0.15 -0.04 0.95 0.69 3djgX1 ILE 192 H -0.07 0.75 0.36 -0.55 8.25 8.74 3djgX1 ILE 192 HA -0.13 0.15 1.06 -0.75 4.18 4.51 3djgX1 ILE 192 HB -0.04 0.04 0.17 -0.04 1.89 2.01 3djgX1 ILE 192 HG12 -0.05 -0.05 -0.14 -0.04 1.49 1.20 3djgX1 ILE 192 HG13 -0.05 -0.04 -0.44 -0.04 1.21 0.63 3djgX1 ILE 192 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 3djgX1 ILE 192 HD13 -0.02 0.03 -0.18 -0.04 0.88 0.67 3djgX1 VAL 193 H -0.11 0.71 0.38 -0.55 8.24 8.67 3djgX1 VAL 193 HA -0.03 0.26 1.13 -0.75 4.13 4.74 3djgX1 VAL 193 HB -0.01 -0.08 0.20 -0.04 2.12 2.18 3djgX1 VAL 193 HG13 0.25 0.00 -0.09 -0.04 0.97 1.09 3djgX1 VAL 193 HG23 -0.38 0.02 -0.17 -0.04 0.95 0.38 3djgX1 GLY 194 H 0.03 0.65 0.32 -0.55 8.43 8.89 3djgX1 GLY 194 HA2 0.08 -0.00 0.40 -0.51 4.01 3.98 3djgX1 GLY 194 HA3 0.08 0.28 0.79 -0.51 4.01 4.65 3djgX1 ALA 195 H 0.05 0.10 0.22 -0.55 8.40 8.23 3djgX1 ALA 195 HA -0.01 0.28 0.80 -0.75 4.34 4.67 3djgX1 ALA 195 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 3djgX1 GLY 196 H 0.05 0.12 0.08 -0.55 8.43 8.13 3djgX1 GLY 196 HA2 0.03 0.20 0.83 -0.51 4.01 4.56 3djgX1 GLY 196 HA3 0.12 0.03 0.40 -0.51 4.01 4.05 3djgX1 TYR 197 H 0.38 0.19 0.15 -0.55 8.29 8.46 3djgX1 TYR 197 HA -0.04 0.13 0.34 -0.75 4.56 4.24 3djgX1 TYR 197 HB2 0.05 -0.07 0.16 -0.04 3.06 3.16 3djgX1 TYR 197 HB3 0.04 0.07 -0.07 -0.04 2.98 2.97 3djgX1 TYR 197 HD2 0.08 -0.05 0.07 -0.04 7.15 7.22 3djgX1 TYR 197 HE2 0.16 0.07 -0.06 -0.04 6.85 6.98 3djgX1 ILE 198 H 0.15 0.08 -0.08 -0.55 8.25 7.84 3djgX1 ILE 198 HA 0.07 0.13 0.27 -0.75 4.18 3.89 3djgX1 ILE 198 HB 0.06 -0.03 0.08 -0.04 1.89 1.96 3djgX1 ILE 198 HG12 0.07 0.07 0.01 -0.04 1.49 1.60 3djgX1 ILE 198 HG13 0.08 -0.10 0.04 -0.04 1.21 1.19 3djgX1 ILE 198 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 3djgX1 ILE 198 HD13 0.06 0.01 0.02 -0.04 0.88 0.92 3djgX1 ALA 199 H 0.05 -0.02 -0.38 -0.55 8.40 7.50 3djgX1 ALA 199 HA -0.01 0.09 0.17 -0.75 4.34 3.84 3djgX1 ALA 199 HB3 0.01 0.05 -0.23 -0.04 1.41 1.21 3djgX1 VAL 200 H -0.01 0.37 -0.28 -0.55 8.24 7.78 3djgX1 VAL 200 HA -0.02 0.12 0.32 -0.75 4.13 3.80 3djgX1 VAL 200 HB -0.08 0.02 0.01 -0.04 2.12 2.03 3djgX1 VAL 200 HG13 -0.06 0.01 -0.21 -0.04 0.97 0.67 3djgX1 VAL 200 HG23 -0.10 0.01 -0.12 -0.04 0.95 0.70 3djgX1 GLU 201 H 0.02 0.47 -0.15 -0.55 8.60 8.40 3djgX1 GLU 201 HA 0.10 0.18 0.37 -0.75 4.29 4.19 3djgX1 GLU 201 HB2 0.05 -0.03 0.10 -0.04 2.09 2.18 3djgX1 GLU 201 HB3 0.09 0.04 -0.01 -0.04 1.99 2.07 3djgX1 GLU 201 HG2 0.07 0.09 -0.30 -0.04 2.34 2.16 3djgX1 GLU 201 HG3 0.07 0.09 -0.01 -0.04 2.34 2.45 3djgX1 MET 202 H -0.04 0.56 -0.17 -0.55 8.47 8.27 3djgX1 MET 202 HA -0.19 0.00 0.25 -0.75 4.52 3.82 3djgX1 MET 202 HB2 -0.12 0.00 0.07 -0.04 2.15 2.06 3djgX1 MET 202 HB3 -0.23 0.00 -0.10 -0.04 2.03 1.66 3djgX1 MET 202 HG2 -0.22 0.00 0.03 -0.04 2.63 2.40 3djgX1 MET 202 HG3 -0.47 -0.05 -0.06 -0.04 2.56 1.94 3djgX1 MET 202 HE3 -0.08 -0.00 -0.09 -0.04 2.10 1.88 3djgX1 ALA 203 H -0.01 0.52 -0.21 -0.55 8.40 8.15 3djgX1 ALA 203 HA 0.01 0.04 0.37 -0.75 4.34 4.00 3djgX1 ALA 203 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 3djgX1 GLY 204 H 0.08 0.37 -0.34 -0.55 8.43 8.00 3djgX1 GLY 204 HA2 0.09 0.09 0.43 -0.51 4.01 4.10 3djgX1 GLY 204 HA3 0.29 0.02 0.28 -0.51 4.01 4.09 3djgX1 ILE 205 H 0.13 0.33 -0.21 -0.55 8.25 7.95 3djgX1 ILE 205 HA 0.09 0.05 0.38 -0.75 4.18 3.94 3djgX1 ILE 205 HB 0.12 -0.03 0.12 -0.04 1.89 2.07 3djgX1 ILE 205 HG12 0.23 0.03 -0.16 -0.04 1.49 1.55 3djgX1 ILE 205 HG13 0.31 0.07 -0.00 -0.04 1.21 1.55 3djgX1 ILE 205 HG23 0.24 0.01 -0.18 -0.04 0.93 0.95 3djgX1 ILE 205 HD13 0.18 -0.05 -0.13 -0.04 0.88 0.85 3djgX1 LEU 206 H 0.11 0.56 -0.05 -0.55 8.37 8.43 3djgX1 LEU 206 HA 0.22 0.01 0.25 -0.75 4.35 4.07 3djgX1 LEU 206 HB2 0.08 0.06 0.08 -0.04 1.64 1.82 3djgX1 LEU 206 HB3 0.09 0.02 -0.07 -0.04 1.64 1.63 3djgX1 LEU 206 HG 0.34 -0.03 0.01 -0.04 1.64 1.92 3djgX1 LEU 206 HD13 0.14 -0.03 -0.13 -0.04 0.93 0.87 3djgX1 LEU 206 HD23 0.26 0.01 -0.04 -0.04 0.89 1.08 3djgX1 SER 207 H 0.03 0.42 -0.30 -0.55 8.46 8.07 3djgX1 SER 207 HA 0.01 0.26 0.34 -0.75 4.49 4.35 3djgX1 SER 207 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 3djgX1 SER 207 HB3 -0.02 0.00 0.06 -0.04 3.93 3.93 3djgX1 ALA 208 H -0.08 0.38 -0.21 -0.55 8.40 7.95 3djgX1 ALA 208 HA -0.08 0.07 0.35 -0.75 4.34 3.93 3djgX1 ALA 208 HB3 -0.30 -0.01 0.15 -0.04 1.41 1.22 3djgX1 LEU 209 H -0.05 0.36 -0.29 -0.55 8.37 7.84 3djgX1 LEU 209 HA -0.23 0.07 0.56 -0.75 4.35 4.00 3djgX1 LEU 209 HB2 0.08 0.06 0.04 -0.04 1.64 1.77 3djgX1 LEU 209 HB3 -0.13 -0.12 0.09 -0.04 1.64 1.44 3djgX1 LEU 209 HG -0.19 0.14 0.01 -0.04 1.64 1.56 3djgX1 LEU 209 HD13 -0.16 -0.04 -0.09 -0.04 0.93 0.60 3djgX1 LEU 209 HD23 -0.85 -0.01 -0.18 -0.04 0.89 -0.19 3djgX1 GLY 210 H 0.01 0.42 -0.38 -0.55 8.43 7.93 3djgX1 GLY 210 HA2 0.04 0.06 0.24 -0.51 4.01 3.84 3djgX1 GLY 210 HA3 0.06 0.06 0.66 -0.51 4.01 4.28 3djgX1 SER 211 H 0.05 0.38 0.03 -0.55 8.46 8.38 3djgX1 SER 211 HA 0.01 0.15 0.59 -0.75 4.49 4.48 3djgX1 SER 211 HB2 0.04 -0.05 -0.00 -0.04 3.95 3.89 3djgX1 SER 211 HB3 0.03 -0.16 -0.24 -0.04 3.93 3.52 3djgX1 LYS 212 H -0.01 0.64 0.37 -0.55 8.42 8.87 3djgX1 LYS 212 HA -0.01 0.12 0.71 -0.75 4.32 4.40 3djgX1 LYS 212 HB2 -0.02 -0.04 0.36 -0.04 1.87 2.13 3djgX1 LYS 212 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 3djgX1 LYS 212 HG2 -0.01 -0.00 0.09 -0.04 1.46 1.50 3djgX1 LYS 212 HG3 -0.00 0.10 0.14 -0.04 1.46 1.65 3djgX1 LYS 212 HD2 -0.01 -0.04 0.08 -0.04 1.69 1.68 3djgX1 LYS 212 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.63 3djgX1 LYS 212 HE2 -0.00 0.08 0.08 -0.04 2.99 3.11 3djgX1 LYS 212 HE3 -0.01 -0.06 0.04 -0.04 2.99 2.91 3djgX1 THR 213 H -0.01 0.30 0.24 -0.55 8.28 8.27 3djgX1 THR 213 HA -0.02 0.25 0.81 -0.75 4.39 4.68 3djgX1 THR 213 HB -0.00 0.04 0.08 -0.04 4.32 4.40 3djgX1 THR 213 HG23 -0.01 -0.04 -0.17 -0.04 1.22 0.96 3djgX1 SER 214 H -0.03 0.61 0.46 -0.55 8.46 8.95 3djgX1 SER 214 HA -0.02 0.25 0.99 -0.75 4.49 4.95 3djgX1 SER 214 HB2 -0.04 -0.08 0.15 -0.04 3.95 3.94 3djgX1 SER 214 HB3 -0.03 -0.00 0.02 -0.04 3.93 3.88 3djgX1 LEU 215 H -0.02 0.81 0.30 -0.55 8.37 8.91 3djgX1 LEU 215 HA -0.04 0.17 0.99 -0.75 4.35 4.71 3djgX1 LEU 215 HB2 -0.02 -0.00 -0.09 -0.04 1.64 1.48 3djgX1 LEU 215 HB3 -0.02 0.01 0.06 -0.04 1.64 1.64 3djgX1 LEU 215 HG -0.03 -0.03 -0.25 -0.04 1.64 1.30 3djgX1 LEU 215 HD13 -0.02 0.04 -0.08 -0.04 0.93 0.83 3djgX1 LEU 215 HD23 -0.02 -0.03 -0.14 -0.04 0.89 0.66 3djgX1 MET 216 H -0.04 0.78 0.38 -0.55 8.47 9.04 3djgX1 MET 216 HA -0.02 0.25 1.06 -0.75 4.52 5.05 3djgX1 MET 216 HB2 -0.04 -0.02 -0.09 -0.04 2.15 1.97 3djgX1 MET 216 HB3 -0.03 -0.11 0.12 -0.04 2.03 1.96 3djgX1 MET 216 HG2 0.00 0.20 -0.32 -0.04 2.63 2.47 3djgX1 MET 216 HG3 -0.01 0.04 -0.13 -0.04 2.56 2.42 3djgX1 MET 216 HE3 -0.05 0.00 -0.21 -0.04 2.10 1.81 3djgX1 ILE 217 H -0.03 0.80 0.32 -0.55 8.25 8.78 3djgX1 ILE 217 HA -0.00 0.04 0.95 -0.75 4.18 4.42 3djgX1 ILE 217 HB -0.03 -0.16 -0.10 -0.04 1.89 1.57 3djgX1 ILE 217 HG12 -0.07 0.17 -0.16 -0.04 1.49 1.38 3djgX1 ILE 217 HG13 -0.14 0.09 -0.18 -0.04 1.21 0.95 3djgX1 ILE 217 HG23 -0.02 0.03 -0.40 -0.04 0.93 0.50 3djgX1 ILE 217 HD13 -0.09 0.00 -0.50 -0.04 0.88 0.26 3djgX1 ARG 218 H 0.01 0.02 0.16 -0.55 8.46 8.09 3djgX1 ARG 218 HA -0.08 0.25 0.27 -0.75 4.34 4.02 3djgX1 ARG 218 HB2 0.00 -0.10 0.11 -0.04 1.90 1.87 3djgX1 ARG 218 HB3 -0.23 0.06 0.06 -0.04 1.80 1.65 3djgX1 ARG 218 HG2 0.00 0.14 -0.04 -0.04 1.67 1.73 3djgX1 ARG 218 HG3 0.04 -0.09 0.06 -0.04 1.67 1.64 3djgX1 ARG 218 HD2 0.01 0.06 -0.01 -0.04 3.22 3.24 3djgX1 ARG 218 HD3 0.05 0.00 0.01 -0.04 3.22 3.24 3djgX1 HIS 219 H -0.07 -0.03 -0.19 -0.55 8.41 7.58 3djgX1 HIS 219 HA -0.54 0.31 0.87 -0.75 4.63 4.52 3djgX1 HIS 219 HB2 -0.14 -0.01 0.14 -0.04 3.26 3.20 3djgX1 HIS 219 HB3 -0.14 -0.03 0.21 -0.04 3.20 3.20 3djgX1 HIS 219 HD2 -0.02 -0.12 -0.03 -0.04 6.97 6.75 3djgX1 HIS 219 HE1 0.06 0.05 -0.03 -0.04 7.75 7.78 3djgX1 ASP 220 H -0.20 0.12 0.15 -0.55 8.40 7.93 3djgX1 ASP 220 HA -0.43 0.24 0.90 -0.75 4.63 4.58 3djgX1 ASP 220 HB2 -0.02 0.05 0.11 -0.04 2.71 2.82 3djgX1 ASP 220 HB3 -0.10 0.05 0.02 -0.04 2.70 2.63 3djgX1 LYS 221 H -0.09 0.08 0.02 -0.55 8.42 7.89 3djgX1 LYS 221 HA -0.06 0.21 0.80 -0.75 4.32 4.52 3djgX1 LYS 221 HB2 -0.05 -0.10 -0.09 -0.04 1.87 1.59 3djgX1 LYS 221 HB3 -0.05 0.17 -0.07 -0.04 1.79 1.79 3djgX1 LYS 221 HG2 -0.03 0.11 -0.07 -0.04 1.46 1.43 3djgX1 LYS 221 HG3 -0.03 -0.09 -0.64 -0.04 1.46 0.66 3djgX1 LYS 221 HD2 -0.02 -0.05 -0.12 -0.04 1.69 1.47 3djgX1 LYS 221 HD3 -0.02 -0.04 -0.23 -0.04 1.68 1.34 3djgX1 LYS 221 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 3djgX1 LYS 221 HE3 0.00 0.02 -0.09 -0.04 2.99 2.88 3djgX1 VAL 222 H -0.07 0.20 0.10 -0.55 8.24 7.92 3djgX1 VAL 222 HA -0.05 0.11 0.90 -0.75 4.13 4.33 3djgX1 VAL 222 HB -0.10 -0.02 0.05 -0.04 2.12 2.01 3djgX1 VAL 222 HG13 -0.05 0.01 -0.07 -0.04 0.97 0.82 3djgX1 VAL 222 HG23 -0.11 0.01 -0.15 -0.04 0.95 0.66 3djgX1 LEU 223 H -0.08 0.75 0.31 -0.55 8.37 8.80 3djgX1 LEU 223 HA -0.10 -0.06 0.39 -0.75 4.35 3.83 3djgX1 LEU 223 HB2 -0.33 0.18 -0.32 -0.04 1.64 1.14 3djgX1 LEU 223 HB3 -0.86 -0.08 0.07 -0.04 1.64 0.72 3djgX1 LEU 223 HG -0.30 0.03 -0.20 -0.04 1.64 1.13 3djgX1 LEU 223 HD13 -0.68 0.01 -0.14 -0.04 0.93 0.08 3djgX1 LEU 223 HD23 -0.54 0.00 -0.11 -0.04 0.89 0.20 3djgX1 ARG 224 H -0.00 0.10 -0.07 -0.55 8.46 7.94 3djgX1 ARG 224 HA -0.01 0.17 0.18 -0.75 4.34 3.93 3djgX1 ARG 224 HB2 -0.05 -0.05 0.02 -0.04 1.90 1.78 3djgX1 ARG 224 HB3 -0.07 0.05 0.02 -0.04 1.80 1.77 3djgX1 ARG 224 HG2 -0.06 0.03 -0.17 -0.04 1.67 1.43 3djgX1 ARG 224 HG3 -0.05 0.02 -0.18 -0.04 1.67 1.42 3djgX1 ARG 224 HD2 -0.18 0.03 0.00 -0.04 3.22 3.03 3djgX1 ARG 224 HD3 -0.09 -0.08 0.04 -0.04 3.22 3.05 3djgX1 SER 225 H 0.13 -0.05 -0.27 -0.55 8.46 7.73 3djgX1 SER 225 HA 0.02 0.19 0.67 -0.75 4.49 4.62 3djgX1 SER 225 HB2 0.01 0.03 0.09 -0.04 3.95 4.05 3djgX1 SER 225 HB3 0.06 -0.00 0.05 -0.04 3.93 3.99 3djgX1 PHE 226 H 0.38 0.35 -0.39 -0.55 8.34 8.13 3djgX1 PHE 226 HA -0.05 0.10 0.64 -0.75 4.62 4.55 3djgX1 PHE 226 HB2 -0.08 0.27 0.04 -0.04 3.15 3.34 3djgX1 PHE 226 HB3 -0.08 -0.11 0.06 -0.04 3.06 2.89 3djgX1 PHE 226 HD2 -0.06 -0.08 -0.11 -0.04 7.28 6.99 3djgX1 PHE 226 HE2 -0.12 -0.03 -0.11 -0.04 7.38 7.08 3djgX1 PHE 226 HZ -0.60 -0.03 -0.10 -0.04 7.32 6.55 3djgX1 ASP 227 H -0.08 0.12 0.11 -0.55 8.40 8.00 3djgX1 ASP 227 HA -0.15 0.02 0.41 -0.75 4.63 4.16 3djgX1 ASP 227 HB2 -0.91 0.12 0.16 -0.04 2.71 2.03 3djgX1 ASP 227 HB3 -0.31 -0.03 0.10 -0.04 2.70 2.42 3djgX1 SER 228 H -0.06 0.11 0.20 -0.55 8.46 8.15 3djgX1 SER 228 HA -0.02 0.16 0.28 -0.75 4.49 4.16 3djgX1 SER 228 HB2 -0.02 0.08 0.06 -0.04 3.95 4.03 3djgX1 SER 228 HB3 -0.02 0.06 0.14 -0.04 3.93 4.06 3djgX1 MET 229 H -0.05 0.01 -0.32 -0.55 8.47 7.56 3djgX1 MET 229 HA -0.01 0.14 0.32 -0.75 4.52 4.22 3djgX1 MET 229 HB2 -0.01 0.04 0.01 -0.04 2.15 2.15 3djgX1 MET 229 HB3 -0.01 -0.06 -0.05 -0.04 2.03 1.86 3djgX1 MET 229 HG2 0.00 -0.01 -0.30 -0.04 2.63 2.28 3djgX1 MET 229 HG3 0.00 0.05 -0.03 -0.04 2.56 2.54 3djgX1 MET 229 HE3 0.05 -0.03 -0.35 -0.04 2.10 1.73 3djgX1 ILE 230 H -0.02 0.10 -0.33 -0.55 8.25 7.45 3djgX1 ILE 230 HA -0.02 0.10 0.45 -0.75 4.18 3.97 3djgX1 ILE 230 HB 0.07 0.07 0.01 -0.04 1.89 1.99 3djgX1 ILE 230 HG12 0.04 -0.10 -0.08 -0.04 1.49 1.32 3djgX1 ILE 230 HG13 0.15 0.01 -0.04 -0.04 1.21 1.29 3djgX1 ILE 230 HG23 -0.06 0.01 -0.20 -0.04 0.93 0.64 3djgX1 ILE 230 HD13 0.04 0.03 -0.34 -0.04 0.88 0.57 3djgX1 SER 231 H -0.02 0.45 -0.19 -0.55 8.46 8.15 3djgX1 SER 231 HA -0.10 0.05 0.28 -0.75 4.49 3.97 3djgX1 SER 231 HB2 -0.02 0.14 -0.05 -0.04 3.95 3.98 3djgX1 SER 231 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 3djgX1 THR 232 H -0.03 0.50 -0.25 -0.55 8.28 7.95 3djgX1 THR 232 HA -0.03 0.04 0.35 -0.75 4.39 4.00 3djgX1 THR 232 HB -0.02 0.06 0.12 -0.04 4.32 4.44 3djgX1 THR 232 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.07 3djgX1 ASN 233 H -0.03 0.50 -0.12 -0.55 8.53 8.34 3djgX1 ASN 233 HA -0.02 0.04 0.39 -0.75 4.76 4.41 3djgX1 ASN 233 HB2 -0.02 0.07 0.11 -0.04 2.88 3.00 3djgX1 ASN 233 HB3 -0.03 0.01 0.10 -0.04 2.79 2.83 3djgX1 ASN 233 HD21 -0.03 0.03 -0.13 -0.04 7.03 6.86 3djgX1 ASN 233 HD22 -0.03 -0.00 -0.19 -0.04 7.74 7.48 3djgX1 CYS 234 H -0.06 0.71 -0.19 -0.55 8.50 8.41 3djgX1 CYS 234 HA -0.05 0.06 0.38 -0.75 4.58 4.22 3djgX1 CYS 234 HB2 -0.12 0.01 0.03 -0.04 2.97 2.85 3djgX1 CYS 234 HB3 -0.12 0.07 0.01 -0.04 2.97 2.89 3djgX1 THR 235 H -0.05 0.45 -0.27 -0.55 8.28 7.86 3djgX1 THR 235 HA -0.04 -0.01 0.39 -0.75 4.39 3.97 3djgX1 THR 235 HB -0.03 0.15 0.20 -0.04 4.32 4.59 3djgX1 THR 235 HG23 -0.04 0.04 0.03 -0.04 1.22 1.21 3djgX1 GLU 236 H -0.02 0.44 -0.10 -0.55 8.60 8.37 3djgX1 GLU 236 HA -0.01 0.00 0.50 -0.75 4.29 4.02 3djgX1 GLU 236 HB2 -0.02 0.12 0.17 -0.04 2.09 2.33 3djgX1 GLU 236 HB3 -0.01 0.00 0.01 -0.04 1.99 1.94 3djgX1 GLU 236 HG2 -0.01 0.00 0.05 -0.04 2.34 2.34 3djgX1 GLU 236 HG3 -0.02 0.21 0.13 -0.04 2.34 2.63 3djgX1 GLU 237 H -0.02 0.58 -0.08 -0.55 8.60 8.54 3djgX1 GLU 237 HA -0.00 0.04 0.52 -0.75 4.29 4.09 3djgX1 GLU 237 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 3djgX1 GLU 237 HB3 0.02 0.14 0.09 -0.04 1.99 2.21 3djgX1 GLU 237 HG2 -0.01 0.03 0.07 -0.04 2.34 2.38 3djgX1 GLU 237 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 3djgX1 LEU 238 H -0.01 0.48 -0.16 -0.55 8.37 8.13 3djgX1 LEU 238 HA 0.01 0.06 0.53 -0.75 4.35 4.19 3djgX1 LEU 238 HB2 -0.02 0.12 0.16 -0.04 1.64 1.86 3djgX1 LEU 238 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.50 3djgX1 LEU 238 HG -0.01 0.07 0.03 -0.04 1.64 1.70 3djgX1 LEU 238 HD13 -0.03 -0.05 -0.09 -0.04 0.93 0.72 3djgX1 LEU 238 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 3djgX1 GLU 239 H -0.01 0.34 -0.12 -0.55 8.60 8.27 3djgX1 GLU 239 HA -0.01 0.27 0.51 -0.75 4.29 4.31 3djgX1 GLU 239 HB2 -0.01 0.06 0.25 -0.04 2.09 2.35 3djgX1 GLU 239 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 3djgX1 GLU 239 HG2 -0.01 0.00 0.15 -0.04 2.34 2.44 3djgX1 GLU 239 HG3 -0.01 0.11 0.16 -0.04 2.34 2.55 3djgX1 ASN 240 H -0.01 0.47 -0.09 -0.55 8.53 8.36 3djgX1 ASN 240 HA -0.02 0.02 0.36 -0.75 4.76 4.37 3djgX1 ASN 240 HB2 -0.01 0.03 0.16 -0.04 2.88 3.02 3djgX1 ASN 240 HB3 -0.02 0.00 0.10 -0.04 2.79 2.84 3djgX1 ASN 240 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.85 3djgX1 ASN 240 HD22 -0.02 -0.03 -0.03 -0.04 7.74 7.63 3djgX1 ALA 241 H -0.01 0.32 -0.46 -0.55 8.40 7.70 3djgX1 ALA 241 HA -0.02 0.09 0.68 -0.75 4.34 4.34 3djgX1 ALA 241 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.49 3djgX1 GLY 242 H -0.02 0.45 -0.30 -0.55 8.43 8.01 3djgX1 GLY 242 HA2 -0.02 0.00 0.27 -0.51 4.01 3.75 3djgX1 GLY 242 HA3 -0.02 0.10 0.55 -0.51 4.01 4.14 3djgX1 VAL 243 H -0.01 0.42 -0.03 -0.55 8.24 8.07 3djgX1 VAL 243 HA -0.01 0.19 0.77 -0.75 4.13 4.33 3djgX1 VAL 243 HB -0.01 -0.05 -0.13 -0.04 2.12 1.89 3djgX1 VAL 243 HG13 -0.01 -0.04 -0.36 -0.04 0.97 0.51 3djgX1 VAL 243 HG23 0.00 -0.00 -0.14 -0.04 0.95 0.76 3djgX1 GLU 244 H -0.01 0.66 0.34 -0.55 8.60 9.04 3djgX1 GLU 244 HA -0.01 0.11 0.73 -0.75 4.29 4.36 3djgX1 GLU 244 HB2 -0.01 0.09 0.10 -0.04 2.09 2.22 3djgX1 GLU 244 HB3 -0.02 -0.08 0.24 -0.04 1.99 2.09 3djgX1 GLU 244 HG2 -0.01 -0.05 -0.37 -0.04 2.34 1.87 3djgX1 GLU 244 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 3djgX1 VAL 245 H -0.01 0.23 0.14 -0.55 8.24 8.05 3djgX1 VAL 245 HA -0.02 0.15 0.82 -0.75 4.13 4.32 3djgX1 VAL 245 HB -0.02 0.01 0.13 -0.04 2.12 2.20 3djgX1 VAL 245 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 3djgX1 VAL 245 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.80 3djgX1 LEU 246 H -0.02 0.71 0.28 -0.55 8.37 8.79 3djgX1 LEU 246 HA 0.00 0.10 0.70 -0.75 4.35 4.40 3djgX1 LEU 246 HB2 -0.01 -0.08 0.16 -0.04 1.64 1.67 3djgX1 LEU 246 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 3djgX1 LEU 246 HG -0.02 0.03 -0.21 -0.04 1.64 1.41 3djgX1 LEU 246 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.71 3djgX1 LEU 246 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.74 3djgX1 LYS 247 H 0.01 0.17 0.09 -0.55 8.42 8.13 3djgX1 LYS 247 HA -0.13 0.12 0.62 -0.75 4.32 4.18 3djgX1 LYS 247 HB2 0.07 -0.02 0.05 -0.04 1.87 1.93 3djgX1 LYS 247 HB3 -0.27 0.01 0.06 -0.04 1.79 1.56 3djgX1 LYS 247 HG2 -0.12 -0.02 -0.04 -0.04 1.46 1.24 3djgX1 LYS 247 HG3 -0.04 -0.02 -0.19 -0.04 1.46 1.17 3djgX1 LYS 247 HD2 0.03 0.01 0.03 -0.04 1.69 1.71 3djgX1 LYS 247 HD3 0.01 -0.04 0.06 -0.04 1.68 1.66 3djgX1 LYS 247 HE2 -0.03 0.21 0.07 -0.04 2.99 3.20 3djgX1 LYS 247 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3djgX1 PHE 248 H -0.45 0.49 0.02 -0.55 8.34 7.85 3djgX1 PHE 248 HA -0.07 0.29 0.22 -0.75 4.62 4.30 3djgX1 PHE 248 HB2 -0.01 0.00 -0.32 -0.04 3.15 2.78 3djgX1 PHE 248 HB3 -0.03 0.11 -0.06 -0.04 3.06 3.04 3djgX1 PHE 248 HD2 -0.04 0.08 -0.05 -0.04 7.28 7.23 3djgX1 PHE 248 HE2 0.04 -0.02 0.01 -0.04 7.38 7.37 3djgX1 PHE 248 HZ 0.04 -0.04 -0.00 -0.04 7.32 7.28 3djgX1 SER 249 H -0.01 0.59 -0.10 -0.55 8.46 8.39 3djgX1 SER 249 HA 0.05 0.37 1.14 -0.75 4.49 5.29 3djgX1 SER 249 HB2 0.01 0.01 -0.19 -0.04 3.95 3.74 3djgX1 SER 249 HB3 0.02 -0.09 -0.20 -0.04 3.93 3.61 3djgX1 GLN 250 H 0.04 0.59 0.31 -0.55 8.47 8.86 3djgX1 GLN 250 HA 0.06 0.08 0.76 -0.75 4.36 4.50 3djgX1 GLN 250 HB2 0.04 0.03 -0.04 -0.04 2.15 2.14 3djgX1 GLN 250 HB3 0.07 0.07 -0.06 -0.04 2.02 2.05 3djgX1 GLN 250 HG2 0.04 -0.04 -0.06 -0.04 2.40 2.30 3djgX1 GLN 250 HG3 0.02 0.02 -0.53 -0.04 2.39 1.86 3djgX1 GLN 250 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 3djgX1 GLN 250 HE22 -0.00 0.06 -0.11 -0.04 7.69 7.59 3djgX1 VAL 251 H 0.14 0.08 0.09 -0.55 8.24 8.01 3djgX1 VAL 251 HA 0.07 0.16 0.52 -0.75 4.13 4.13 3djgX1 VAL 251 HB 0.36 -0.04 0.04 -0.04 2.12 2.45 3djgX1 VAL 251 HG13 0.18 0.02 -0.22 -0.04 0.97 0.91 3djgX1 VAL 251 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 3djgX1 LYS 252 H 0.06 0.65 0.42 -0.55 8.42 9.00 3djgX1 LYS 252 HA 0.06 0.18 0.85 -0.75 4.32 4.65 3djgX1 LYS 252 HB2 0.04 -0.03 -0.07 -0.04 1.87 1.77 3djgX1 LYS 252 HB3 0.04 -0.02 -0.02 -0.04 1.79 1.74 3djgX1 LYS 252 HG2 0.03 0.03 -0.05 -0.04 1.46 1.43 3djgX1 LYS 252 HG3 0.03 0.00 0.01 -0.04 1.46 1.47 3djgX1 LYS 252 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 3djgX1 LYS 252 HD3 0.02 -0.03 -0.12 -0.04 1.68 1.51 3djgX1 LYS 252 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 3djgX1 LYS 252 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 3djgX1 GLU 253 H 0.07 0.27 0.32 -0.55 8.60 8.71 3djgX1 GLU 253 HA 0.08 0.23 0.60 -0.75 4.29 4.45 3djgX1 GLU 253 HB2 0.04 0.16 -0.07 -0.04 2.09 2.18 3djgX1 GLU 253 HB3 0.04 -0.12 -0.10 -0.04 1.99 1.76 3djgX1 GLU 253 HG2 0.03 -0.08 -0.34 -0.04 2.34 1.91 3djgX1 GLU 253 HG3 0.04 0.12 0.01 -0.04 2.34 2.48 3djgX1 VAL 254 H 0.08 0.73 0.27 -0.55 8.24 8.77 3djgX1 VAL 254 HA 0.04 0.21 0.99 -0.75 4.13 4.62 3djgX1 VAL 254 HB 0.11 0.03 -0.03 -0.04 2.12 2.18 3djgX1 VAL 254 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 3djgX1 VAL 254 HG23 0.14 -0.02 -0.29 -0.04 0.95 0.74 3djgX1 LYS 255 H 0.02 0.58 0.32 -0.55 8.42 8.78 3djgX1 LYS 255 HA 0.02 0.14 0.90 -0.75 4.32 4.63 3djgX1 LYS 255 HB2 0.01 -0.05 0.01 -0.04 1.87 1.80 3djgX1 LYS 255 HB3 0.01 0.08 -0.04 -0.04 1.79 1.81 3djgX1 LYS 255 HG2 0.02 0.07 -0.17 -0.04 1.46 1.34 3djgX1 LYS 255 HG3 0.02 -0.04 -0.27 -0.04 1.46 1.13 3djgX1 LYS 255 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.54 3djgX1 LYS 255 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 3djgX1 LYS 255 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 3djgX1 LYS 255 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 3djgX1 LYS 256 H 0.01 0.15 0.14 -0.55 8.42 8.17 3djgX1 LYS 256 HA 0.00 0.13 0.76 -0.75 4.32 4.46 3djgX1 LYS 256 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 3djgX1 LYS 256 HB3 0.01 -0.05 0.18 -0.04 1.79 1.89 3djgX1 LYS 256 HG2 0.00 -0.05 0.00 -0.04 1.46 1.38 3djgX1 LYS 256 HG3 0.00 0.07 -0.14 -0.04 1.46 1.35 3djgX1 LYS 256 HD2 -0.01 0.06 0.01 -0.04 1.69 1.72 3djgX1 LYS 256 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 3djgX1 LYS 256 HE2 -0.01 -0.06 -0.00 -0.04 2.99 2.88 3djgX1 LYS 256 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.97 3djgX1 THR 257 H -0.01 0.78 0.29 -0.55 8.28 8.80 3djgX1 THR 257 HA -0.00 0.20 0.87 -0.75 4.39 4.70 3djgX1 THR 257 HB -0.00 -0.13 0.13 -0.04 4.32 4.27 3djgX1 THR 257 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.01 3djgX1 LEU 258 H -0.01 0.12 0.10 -0.55 8.37 8.04 3djgX1 LEU 258 HA -0.01 0.11 0.45 -0.75 4.35 4.15 3djgX1 LEU 258 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.67 3djgX1 LEU 258 HB3 -0.01 0.04 0.02 -0.04 1.64 1.66 3djgX1 LEU 258 HG -0.00 -0.04 0.06 -0.04 1.64 1.62 3djgX1 LEU 258 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 3djgX1 LEU 258 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 3djgX1 SER 259 H -0.01 0.02 -0.27 -0.55 8.46 7.66 3djgX1 SER 259 HA -0.02 0.24 0.85 -0.75 4.49 4.81 3djgX1 SER 259 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 3djgX1 SER 259 HB3 -0.01 0.01 -0.09 -0.04 3.93 3.80 3djgX1 GLY 260 H -0.02 0.28 -0.21 -0.55 8.43 7.95 3djgX1 GLY 260 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 3djgX1 GLY 260 HA3 -0.03 0.22 0.63 -0.51 4.01 4.32 3djgX1 LEU 261 H -0.03 0.75 0.31 -0.55 8.37 8.85 3djgX1 LEU 261 HA -0.01 0.21 0.81 -0.75 4.35 4.61 3djgX1 LEU 261 HB2 -0.04 -0.04 -0.03 -0.04 1.64 1.49 3djgX1 LEU 261 HB3 -0.02 -0.01 -0.06 -0.04 1.64 1.51 3djgX1 LEU 261 HG -0.03 0.04 -0.04 -0.04 1.64 1.57 3djgX1 LEU 261 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.68 3djgX1 LEU 261 HD23 -0.00 -0.00 -0.16 -0.04 0.89 0.69 3djgX1 GLU 262 H -0.01 0.71 0.36 -0.55 8.60 9.12 3djgX1 GLU 262 HA -0.02 0.30 0.91 -0.75 4.29 4.73 3djgX1 GLU 262 HB2 -0.01 -0.04 -0.02 -0.04 2.09 1.98 3djgX1 GLU 262 HB3 -0.00 -0.03 0.08 -0.04 1.99 2.00 3djgX1 GLU 262 HG2 -0.00 -0.01 -0.47 -0.04 2.34 1.82 3djgX1 GLU 262 HG3 -0.01 0.00 -0.25 -0.04 2.34 2.04 3djgX1 VAL 263 H -0.02 0.74 0.23 -0.55 8.24 8.63 3djgX1 VAL 263 HA -0.00 0.21 0.91 -0.75 4.13 4.50 3djgX1 VAL 263 HB -0.04 -0.01 0.13 -0.04 2.12 2.15 3djgX1 VAL 263 HG13 -0.04 0.00 -0.21 -0.04 0.97 0.68 3djgX1 VAL 263 HG23 -0.08 0.00 -0.18 -0.04 0.95 0.65 3djgX1 SER 264 H 0.02 0.66 0.36 -0.55 8.46 8.95 3djgX1 SER 264 HA 0.01 0.14 0.95 -0.75 4.49 4.83 3djgX1 SER 264 HB2 0.03 -0.10 0.20 -0.04 3.95 4.04 3djgX1 SER 264 HB3 0.02 0.05 -0.01 -0.04 3.93 3.95 3djgX1 MET 265 H 0.01 0.81 0.44 -0.55 8.47 9.19 3djgX1 MET 265 HA 0.03 0.18 1.16 -0.75 4.52 5.13 3djgX1 MET 265 HB2 0.02 0.05 -0.13 -0.04 2.15 2.05 3djgX1 MET 265 HB3 0.01 -0.07 -0.33 -0.04 2.03 1.59 3djgX1 MET 265 HG2 0.00 0.01 -0.11 -0.04 2.63 2.49 3djgX1 MET 265 HG3 0.01 -0.01 -0.26 -0.04 2.56 2.25 3djgX1 MET 265 HE3 0.00 -0.00 -0.16 -0.04 2.10 1.91 3djgX1 VAL 266 H 0.03 0.63 0.32 -0.55 8.24 8.67 3djgX1 VAL 266 HA 0.02 0.26 0.99 -0.75 4.13 4.64 3djgX1 VAL 266 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 3djgX1 VAL 266 HG13 0.02 0.00 -0.19 -0.04 0.97 0.76 3djgX1 VAL 266 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.79 3djgX1 THR 267 H 0.02 0.72 0.35 -0.55 8.28 8.81 3djgX1 THR 267 HA 0.06 0.35 0.99 -0.75 4.39 5.04 3djgX1 THR 267 HB 0.03 -0.03 0.18 -0.04 4.32 4.45 3djgX1 THR 267 HG23 0.07 0.04 -0.10 -0.04 1.22 1.19 3djgX1 ALA 268 H 0.08 0.76 0.15 -0.55 8.40 8.85 3djgX1 ALA 268 HA -0.02 0.15 0.80 -0.75 4.34 4.52 3djgX1 ALA 268 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 3djgX1 VAL 269 H -0.06 0.17 -0.16 -0.55 8.24 7.64 3djgX1 VAL 269 HA -0.70 0.08 0.49 -0.75 4.13 3.24 3djgX1 VAL 269 HB -0.10 -0.02 0.00 -0.04 2.12 1.96 3djgX1 VAL 269 HG13 -0.21 0.05 -0.12 -0.04 0.97 0.65 3djgX1 VAL 269 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.88 3djgX1 PRO 270 HA -0.16 0.03 0.51 -0.51 4.44 4.31 3djgX1 PRO 270 HB2 -0.18 0.00 0.05 -0.04 2.28 2.11 3djgX1 PRO 270 HB3 -0.12 0.01 0.10 -0.04 2.02 1.96 3djgX1 PRO 270 HG2 -0.30 -0.03 0.10 -0.04 2.03 1.76 3djgX1 PRO 270 HG3 -0.26 0.07 0.11 -0.04 2.03 1.92 3djgX1 PRO 270 HD2 -1.22 0.04 0.20 -0.04 3.68 2.65 3djgX1 PRO 270 HD3 -1.50 0.25 0.29 -0.04 3.65 2.66 3djgX1 GLY 271 H -0.08 0.13 0.18 -0.55 8.43 8.11 3djgX1 GLY 271 HA2 -0.05 -0.03 0.34 -0.51 4.01 3.76 3djgX1 GLY 271 HA3 -0.06 0.08 0.54 -0.51 4.01 4.07 3djgX1 ARG 272 H -0.08 0.47 -0.22 -0.55 8.46 8.08 3djgX1 ARG 272 HA -0.03 0.16 0.90 -0.75 4.34 4.61 3djgX1 ARG 272 HB2 -0.06 0.06 -0.08 -0.04 1.90 1.79 3djgX1 ARG 272 HB3 -0.03 -0.02 0.11 -0.04 1.80 1.81 3djgX1 ARG 272 HG2 -0.03 0.02 -0.08 -0.04 1.67 1.54 3djgX1 ARG 272 HG3 -0.06 0.04 -0.40 -0.04 1.67 1.20 3djgX1 ARG 272 HD2 -0.04 -0.05 -0.08 -0.04 3.22 3.01 3djgX1 ARG 272 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.14 3djgX1 LEU 273 H -0.02 0.10 0.14 -0.55 8.37 8.04 3djgX1 LEU 273 HA -0.02 0.11 0.65 -0.75 4.35 4.34 3djgX1 LEU 273 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 3djgX1 LEU 273 HB3 -0.01 0.10 0.07 -0.04 1.64 1.76 3djgX1 LEU 273 HG -0.01 -0.05 0.00 -0.04 1.64 1.53 3djgX1 LEU 273 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3djgX1 LEU 273 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 3djgX1 PRO 274 HA -0.01 0.28 0.66 -0.51 4.44 4.86 3djgX1 PRO 274 HB2 0.00 -0.03 -0.10 -0.04 2.28 2.11 3djgX1 PRO 274 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 3djgX1 PRO 274 HG2 -0.00 -0.00 0.06 -0.04 2.03 2.04 3djgX1 PRO 274 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 3djgX1 PRO 274 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 3djgX1 PRO 274 HD3 -0.02 0.16 0.25 -0.04 3.65 4.00 3djgX1 VAL 275 H 0.01 0.54 0.38 -0.55 8.24 8.62 3djgX1 VAL 275 HA 0.00 0.11 0.94 -0.75 4.13 4.43 3djgX1 VAL 275 HB 0.00 0.08 -0.12 -0.04 2.12 2.04 3djgX1 VAL 275 HG13 0.01 0.00 0.06 -0.04 0.97 1.00 3djgX1 VAL 275 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 3djgX1 MET 276 H 0.01 0.17 0.19 -0.55 8.47 8.29 3djgX1 MET 276 HA 0.01 0.36 1.22 -0.75 4.52 5.37 3djgX1 MET 276 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 3djgX1 MET 276 HB3 0.01 -0.02 -0.05 -0.04 2.03 1.94 3djgX1 MET 276 HG2 0.01 0.06 -0.03 -0.04 2.63 2.63 3djgX1 MET 276 HG3 0.01 -0.02 -0.08 -0.04 2.56 2.43 3djgX1 MET 276 HE3 0.01 0.03 -0.10 -0.04 2.10 2.00 3djgX1 THR 277 H 0.01 0.63 0.37 -0.55 8.28 8.74 3djgX1 THR 277 HA 0.00 0.15 0.80 -0.75 4.39 4.59 3djgX1 THR 277 HB 0.00 -0.05 -0.05 -0.04 4.32 4.18 3djgX1 THR 277 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.09 3djgX1 MET 278 H 0.00 0.20 0.16 -0.55 8.47 8.28 3djgX1 MET 278 HA 0.00 0.00 1.08 -0.75 4.52 4.85 3djgX1 MET 278 HB2 -0.00 0.00 -0.15 -0.04 2.15 1.95 3djgX1 MET 278 HB3 0.00 0.00 -0.05 -0.04 2.03 1.94 3djgX1 MET 278 HG2 0.00 0.01 -0.01 -0.04 2.63 2.59 3djgX1 MET 278 HG3 -0.00 -0.00 0.13 -0.04 2.56 2.65 3djgX1 MET 278 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 3djgX1 ILE 279 H -0.01 0.93 0.28 -0.55 8.25 8.91 3djgX1 ILE 279 HA -0.01 0.23 0.87 -0.75 4.18 4.51 3djgX1 ILE 279 HB -0.03 -0.11 0.15 -0.04 1.89 1.86 3djgX1 ILE 279 HG12 -0.02 0.06 -0.12 -0.04 1.49 1.38 3djgX1 ILE 279 HG13 -0.01 -0.04 -0.22 -0.04 1.21 0.89 3djgX1 ILE 279 HG23 -0.03 0.03 -0.11 -0.04 0.93 0.78 3djgX1 ILE 279 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 3djgX1 PRO 280 HA -0.01 0.03 0.66 -0.51 4.44 4.60 3djgX1 PRO 280 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.26 3djgX1 PRO 280 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.97 3djgX1 PRO 280 HG2 -0.01 0.07 -0.03 -0.04 2.03 2.02 3djgX1 PRO 280 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 3djgX1 PRO 280 HD2 -0.01 0.10 0.21 -0.04 3.68 3.93 3djgX1 PRO 280 HD3 -0.01 0.29 0.12 -0.04 3.65 4.01 3djgX1 ASP 281 H -0.02 0.11 0.10 -0.55 8.40 8.04 3djgX1 ASP 281 HA -0.02 0.27 0.35 -0.75 4.63 4.48 3djgX1 ASP 281 HB2 -0.02 0.14 -0.20 -0.04 2.71 2.59 3djgX1 ASP 281 HB3 -0.02 -0.00 0.16 -0.04 2.70 2.79 3djgX1 VAL 282 H -0.03 0.54 -0.03 -0.55 8.24 8.16 3djgX1 VAL 282 HA -0.04 0.13 0.67 -0.75 4.13 4.13 3djgX1 VAL 282 HB -0.05 -0.04 -0.05 -0.04 2.12 1.94 3djgX1 VAL 282 HG13 -0.08 -0.03 -0.29 -0.04 0.97 0.52 3djgX1 VAL 282 HG23 -0.05 0.02 -0.28 -0.04 0.95 0.60 3djgX1 ASP 283 H -0.05 0.50 0.36 -0.55 8.40 8.65 3djgX1 ASP 283 HA -0.05 0.11 0.78 -0.75 4.63 4.72 3djgX1 ASP 283 HB2 -0.07 0.04 0.18 -0.04 2.71 2.82 3djgX1 ASP 283 HB3 -0.08 -0.01 0.09 -0.04 2.70 2.65 3djgX1 CYS 284 H -0.07 0.41 0.25 -0.55 8.50 8.53 3djgX1 CYS 284 HA -0.07 0.19 0.83 -0.75 4.58 4.77 3djgX1 CYS 284 HB2 -0.09 0.06 -0.11 -0.04 2.97 2.78 3djgX1 CYS 284 HB3 -0.07 -0.03 0.07 -0.04 2.97 2.90 3djgX1 LEU 285 H -0.11 0.28 0.11 -0.55 8.37 8.10 3djgX1 LEU 285 HA -0.22 0.29 1.01 -0.75 4.35 4.69 3djgX1 LEU 285 HB2 -0.20 0.01 -0.07 -0.04 1.64 1.34 3djgX1 LEU 285 HB3 -0.21 0.02 0.11 -0.04 1.64 1.52 3djgX1 LEU 285 HG -0.94 -0.05 -0.31 -0.04 1.64 0.30 3djgX1 LEU 285 HD13 -0.49 0.03 -0.09 -0.04 0.93 0.34 3djgX1 LEU 285 HD23 -0.32 -0.00 -0.13 -0.04 0.89 0.40 3djgX1 LEU 286 H -0.25 0.70 0.32 -0.55 8.37 8.60 3djgX1 LEU 286 HA -0.11 0.21 0.82 -0.75 4.35 4.52 3djgX1 LEU 286 HB2 -0.04 0.04 -0.16 -0.04 1.64 1.43 3djgX1 LEU 286 HB3 -0.08 -0.08 0.08 -0.04 1.64 1.52 3djgX1 LEU 286 HG 0.03 0.05 -0.28 -0.04 1.64 1.40 3djgX1 LEU 286 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 3djgX1 LEU 286 HD23 -0.01 -0.03 -0.46 -0.04 0.89 0.35 3djgX1 TRP 287 H 0.04 0.80 0.37 -0.55 7.97 8.63 3djgX1 TRP 287 HA 0.00 0.08 0.86 -0.75 4.62 4.81 3djgX1 TRP 287 HB2 0.00 0.01 0.25 -0.04 3.23 3.46 3djgX1 TRP 287 HB3 0.00 -0.03 0.14 -0.04 3.23 3.31 3djgX1 TRP 287 HD1 0.00 0.05 -0.14 -0.04 7.22 7.09 3djgX1 TRP 287 HE1 -0.00 0.42 0.15 -0.04 10.20 10.74 3djgX1 TRP 287 HE3 0.00 -0.03 0.05 -0.04 7.59 7.57 3djgX1 TRP 287 HZ2 0.00 0.00 -0.08 -0.04 7.44 7.33 3djgX1 TRP 287 HZ3 0.01 -0.03 -0.03 -0.04 7.13 7.04 3djgX1 TRP 287 HH2 0.01 0.02 -0.11 -0.04 7.19 7.07 3djgX1 ALA 288 H 0.19 0.84 0.28 -0.55 8.40 9.17 3djgX1 ALA 288 HA 0.11 0.07 0.83 -0.75 4.34 4.60 3djgX1 ALA 288 HB3 0.05 -0.03 -0.06 -0.04 1.41 1.32 3djgX1 ILE 289 H 0.13 0.31 0.04 -0.55 8.25 8.17 3djgX1 ILE 289 HA 0.10 0.08 0.81 -0.75 4.18 4.41 3djgX1 ILE 289 HB 0.08 0.02 0.16 -0.04 1.89 2.11 3djgX1 ILE 289 HG12 0.13 0.02 -0.03 -0.04 1.49 1.56 3djgX1 ILE 289 HG13 0.03 0.02 -0.20 -0.04 1.21 1.02 3djgX1 ILE 289 HG23 0.23 -0.01 -0.11 -0.04 0.93 1.00 3djgX1 ILE 289 HD13 -0.10 0.00 -0.17 -0.04 0.88 0.57 3djgX1 GLY 290 H 0.08 0.02 -0.01 -0.55 8.43 7.97 3djgX1 GLY 290 HA2 0.06 -0.06 0.32 -0.51 4.01 3.83 3djgX1 GLY 290 HA3 0.05 0.30 0.90 -0.51 4.01 4.76 3djgX1 ARG 291 H 0.05 0.27 0.23 -0.55 8.46 8.47 3djgX1 ARG 291 HA 0.03 0.16 1.06 -0.75 4.34 4.84 3djgX1 ARG 291 HB2 0.05 0.01 -0.06 -0.04 1.90 1.86 3djgX1 ARG 291 HB3 0.04 0.01 0.01 -0.04 1.80 1.81 3djgX1 ARG 291 HG2 0.04 -0.17 -0.37 -0.04 1.67 1.13 3djgX1 ARG 291 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.56 3djgX1 ARG 291 HD2 0.04 0.05 -0.18 -0.04 3.22 3.09 3djgX1 ARG 291 HD3 0.03 -0.03 -0.10 -0.04 3.22 3.08 3djgX1 VAL 292 H 0.01 0.64 0.29 -0.55 8.24 8.63 3djgX1 VAL 292 HA -0.03 0.24 0.92 -0.75 4.13 4.50 3djgX1 VAL 292 HB -0.06 0.17 0.09 -0.04 2.12 2.27 3djgX1 VAL 292 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 3djgX1 VAL 292 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.77 3djgX1 PRO 293 HA 0.02 0.00 0.42 -0.51 4.44 4.37 3djgX1 PRO 293 HB2 -0.02 0.09 -0.16 -0.04 2.28 2.16 3djgX1 PRO 293 HB3 0.06 0.04 -0.02 -0.04 2.02 2.07 3djgX1 PRO 293 HG2 -0.19 0.07 -0.10 -0.04 2.03 1.77 3djgX1 PRO 293 HG3 -0.63 -0.08 -0.52 -0.04 2.03 0.76 3djgX1 PRO 293 HD2 -0.25 0.23 0.22 -0.04 3.68 3.84 3djgX1 PRO 293 HD3 -0.40 0.09 0.05 -0.04 3.65 3.35 3djgX1 ASN 294 H 0.03 0.77 0.25 -0.55 8.53 9.03 3djgX1 ASN 294 HA 0.02 0.07 0.75 -0.75 4.76 4.84 3djgX1 ASN 294 HB2 0.02 -0.07 -0.15 -0.04 2.88 2.64 3djgX1 ASN 294 HB3 0.03 0.10 0.06 -0.04 2.79 2.94 3djgX1 ASN 294 HD21 0.06 -0.03 -0.02 -0.04 7.03 7.01 3djgX1 ASN 294 HD22 0.03 0.05 -0.00 -0.04 7.74 7.78 3djgX1 THR 295 H 0.02 0.21 0.09 -0.55 8.28 8.05 3djgX1 THR 295 HA 0.05 0.20 0.93 -0.75 4.39 4.82 3djgX1 THR 295 HB 0.04 -0.06 0.04 -0.04 4.32 4.31 3djgX1 THR 295 HG23 0.04 -0.00 -0.18 -0.04 1.22 1.04 3djgX1 LYS 296 H 0.03 0.07 0.15 -0.55 8.42 8.11 3djgX1 LYS 296 HA 0.03 0.10 0.36 -0.75 4.32 4.06 3djgX1 LYS 296 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 3djgX1 LYS 296 HB3 0.03 -0.01 0.09 -0.04 1.79 1.86 3djgX1 LYS 296 HG2 0.02 0.01 -0.00 -0.04 1.46 1.45 3djgX1 LYS 296 HG3 0.02 0.03 0.06 -0.04 1.46 1.52 3djgX1 LYS 296 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 3djgX1 LYS 296 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3djgX1 LYS 296 HE2 0.02 -0.03 -0.11 -0.04 2.99 2.83 3djgX1 LYS 296 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 3djgX1 ASP 297 H 0.09 0.06 -0.29 -0.55 8.40 7.71 3djgX1 ASP 297 HA 0.08 0.19 0.52 -0.75 4.63 4.67 3djgX1 ASP 297 HB2 0.22 -0.02 0.02 -0.04 2.71 2.88 3djgX1 ASP 297 HB3 0.08 0.07 0.14 -0.04 2.70 2.94 3djgX1 LEU 298 H 0.10 0.39 -0.39 -0.55 8.37 7.93 3djgX1 LEU 298 HA 0.06 0.29 0.76 -0.75 4.35 4.71 3djgX1 LEU 298 HB2 0.13 0.09 0.09 -0.04 1.64 1.90 3djgX1 LEU 298 HB3 0.25 -0.01 0.03 -0.04 1.64 1.86 3djgX1 LEU 298 HG 0.05 -0.09 -0.05 -0.04 1.64 1.51 3djgX1 LEU 298 HD13 0.11 -0.00 0.07 -0.04 0.93 1.06 3djgX1 LEU 298 HD23 -0.10 0.05 0.00 -0.04 0.89 0.80 3djgX1 SER 299 H 0.11 0.20 -0.09 -0.55 8.46 8.13 3djgX1 SER 299 HA 0.08 0.01 0.32 -0.75 4.49 4.15 3djgX1 SER 299 HB2 0.16 0.25 0.18 -0.04 3.95 4.50 3djgX1 SER 299 HB3 0.10 -0.04 0.17 -0.04 3.93 4.12 3djgX1 LEU 300 H 0.10 0.12 -0.12 -0.55 8.37 7.93 3djgX1 LEU 300 HA -0.05 0.14 0.39 -0.75 4.35 4.08 3djgX1 LEU 300 HB2 0.02 0.00 0.02 -0.04 1.64 1.64 3djgX1 LEU 300 HB3 -0.03 0.06 -0.02 -0.04 1.64 1.62 3djgX1 LEU 300 HG 0.11 -0.05 0.02 -0.04 1.64 1.67 3djgX1 LEU 300 HD13 0.04 0.01 -0.07 -0.04 0.93 0.86 3djgX1 LEU 300 HD23 0.11 0.01 -0.04 -0.04 0.89 0.94 3djgX1 ASN 301 H 0.02 0.07 -0.22 -0.55 8.53 7.85 3djgX1 ASN 301 HA -0.02 0.08 0.41 -0.75 4.76 4.48 3djgX1 ASN 301 HB2 0.00 0.07 -0.03 -0.04 2.88 2.88 3djgX1 ASN 301 HB3 0.01 0.02 0.06 -0.04 2.79 2.83 3djgX1 ASN 301 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 3djgX1 ASN 301 HD22 0.02 0.09 -0.23 -0.04 7.74 7.58 3djgX1 LYS 302 H 0.02 0.35 -0.45 -0.55 8.42 7.78 3djgX1 LYS 302 HA 0.00 0.03 0.35 -0.75 4.32 3.95 3djgX1 LYS 302 HB2 0.06 0.22 -0.04 -0.04 1.87 2.07 3djgX1 LYS 302 HB3 0.03 0.08 -0.19 -0.04 1.79 1.67 3djgX1 LYS 302 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.37 3djgX1 LYS 302 HG3 0.04 -0.14 -0.04 -0.04 1.46 1.27 3djgX1 LYS 302 HD2 0.10 0.19 -0.06 -0.04 1.69 1.87 3djgX1 LYS 302 HD3 0.07 -0.14 -0.30 -0.04 1.68 1.27 3djgX1 LYS 302 HE2 0.05 -0.07 -0.01 -0.04 2.99 2.91 3djgX1 LYS 302 HE3 0.06 0.05 0.01 -0.04 2.99 3.07 3djgX1 LEU 303 H -0.09 0.27 -0.32 -0.55 8.37 7.68 3djgX1 LEU 303 HA -0.07 0.29 0.88 -0.75 4.35 4.69 3djgX1 LEU 303 HB2 -0.31 -0.08 0.04 -0.04 1.64 1.25 3djgX1 LEU 303 HB3 -0.18 -0.02 0.09 -0.04 1.64 1.48 3djgX1 LEU 303 HG -0.12 0.02 -0.26 -0.04 1.64 1.24 3djgX1 LEU 303 HD13 -0.52 -0.04 -0.01 -0.04 0.93 0.31 3djgX1 LEU 303 HD23 -0.05 0.04 -0.03 -0.04 0.89 0.81 3djgX1 GLY 304 H -0.06 0.17 -0.16 -0.55 8.43 7.83 3djgX1 GLY 304 HA2 -0.04 -0.02 0.25 -0.51 4.01 3.69 3djgX1 GLY 304 HA3 -0.04 0.06 0.45 -0.51 4.01 3.97 3djgX1 ILE 305 H -0.10 0.28 -0.13 -0.55 8.25 7.75 3djgX1 ILE 305 HA -0.07 -0.00 0.46 -0.75 4.18 3.81 3djgX1 ILE 305 HB -0.11 -0.07 0.08 -0.04 1.89 1.76 3djgX1 ILE 305 HG12 -0.17 -0.03 -0.00 -0.04 1.49 1.25 3djgX1 ILE 305 HG13 -0.20 0.08 -0.14 -0.04 1.21 0.91 3djgX1 ILE 305 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.75 3djgX1 ILE 305 HD13 -0.50 0.01 -0.00 -0.04 0.88 0.35 3djgX1 GLN 306 H -0.03 0.03 0.21 -0.55 8.47 8.13 3djgX1 GLN 306 HA -0.01 0.13 0.60 -0.75 4.36 4.32 3djgX1 GLN 306 HB2 -0.01 -0.08 0.17 -0.04 2.15 2.20 3djgX1 GLN 306 HB3 0.00 0.02 -0.10 -0.04 2.02 1.90 3djgX1 GLN 306 HG2 -0.01 0.03 0.04 -0.04 2.40 2.42 3djgX1 GLN 306 HG3 -0.01 0.08 0.07 -0.04 2.39 2.49 3djgX1 GLN 306 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 3djgX1 GLN 306 HE22 0.00 0.03 -0.04 -0.04 7.69 7.63 3djgX1 THR 307 H 0.00 0.25 0.21 -0.55 8.28 8.20 3djgX1 THR 307 HA 0.03 0.27 0.90 -0.75 4.39 4.83 3djgX1 THR 307 HB 0.01 -0.11 -0.15 -0.04 4.32 4.03 3djgX1 THR 307 HG23 0.01 0.00 -0.34 -0.04 1.22 0.85 3djgX1 ASP 308 H 0.06 0.37 0.13 -0.55 8.40 8.41 3djgX1 ASP 308 HA 0.03 0.24 0.80 -0.75 4.63 4.94 3djgX1 ASP 308 HB2 0.05 -0.06 0.21 -0.04 2.71 2.87 3djgX1 ASP 308 HB3 0.06 0.12 0.09 -0.04 2.70 2.92 3djgX1 ASP 309 H 0.03 0.17 0.15 -0.55 8.40 8.20 3djgX1 ASP 309 HA 0.00 0.19 0.43 -0.75 4.63 4.50 3djgX1 ASP 309 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 3djgX1 ASP 309 HB3 0.01 0.05 0.11 -0.04 2.70 2.83 3djgX1 LYS 310 H 0.03 -0.01 -0.21 -0.55 8.42 7.67 3djgX1 LYS 310 HA -0.04 0.21 0.65 -0.75 4.32 4.39 3djgX1 LYS 310 HB2 -0.20 -0.07 -0.02 -0.04 1.87 1.55 3djgX1 LYS 310 HB3 -0.11 0.04 0.14 -0.04 1.79 1.82 3djgX1 LYS 310 HG2 0.06 -0.10 0.02 -0.04 1.46 1.40 3djgX1 LYS 310 HG3 0.15 0.03 0.03 -0.04 1.46 1.62 3djgX1 LYS 310 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 3djgX1 LYS 310 HD3 0.01 0.05 -0.07 -0.04 1.68 1.63 3djgX1 LYS 310 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3djgX1 LYS 310 HE3 0.06 -0.01 0.01 -0.04 2.99 3.02 3djgX1 GLY 311 H -0.04 0.30 -0.42 -0.55 8.43 7.72 3djgX1 GLY 311 HA2 -0.04 0.09 0.19 -0.51 4.01 3.75 3djgX1 GLY 311 HA3 -0.09 0.14 0.67 -0.51 4.01 4.22 3djgX1 HIS 312 H -0.14 -0.09 -0.18 -0.55 8.41 7.45 3djgX1 HIS 312 HA 0.01 0.21 0.54 -0.75 4.63 4.65 3djgX1 HIS 312 HB2 0.00 -0.16 -0.04 -0.04 3.26 3.03 3djgX1 HIS 312 HB3 0.00 0.21 -0.17 -0.04 3.20 3.20 3djgX1 HIS 312 HD2 0.01 0.07 -0.27 -0.04 6.97 6.73 3djgX1 HIS 312 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71 3djgX1 ILE 313 H 0.11 0.35 0.20 -0.55 8.25 8.36 3djgX1 ILE 313 HA 0.04 0.20 0.70 -0.75 4.18 4.37 3djgX1 ILE 313 HB 0.07 -0.11 -0.02 -0.04 1.89 1.78 3djgX1 ILE 313 HG12 0.04 0.07 -0.07 -0.04 1.49 1.49 3djgX1 ILE 313 HG13 0.06 0.01 -0.01 -0.04 1.21 1.23 3djgX1 ILE 313 HG23 0.04 0.03 -0.17 -0.04 0.93 0.79 3djgX1 ILE 313 HD13 0.07 -0.03 -0.03 -0.04 0.88 0.86 3djgX1 ILE 314 H 0.03 0.50 0.22 -0.55 8.25 8.45 3djgX1 ILE 314 HA 0.01 0.05 0.54 -0.75 4.18 4.03 3djgX1 ILE 314 HB 0.01 -0.03 0.04 -0.04 1.89 1.87 3djgX1 ILE 314 HG12 0.02 0.03 -0.36 -0.04 1.49 1.14 3djgX1 ILE 314 HG13 0.01 0.01 -0.23 -0.04 1.21 0.97 3djgX1 ILE 314 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.75 3djgX1 ILE 314 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 3djgX1 VAL 315 H -0.01 0.17 0.19 -0.55 8.24 8.04 3djgX1 VAL 315 HA 0.03 0.39 0.83 -0.75 4.13 4.63 3djgX1 VAL 315 HB 0.07 -0.12 -0.03 -0.04 2.12 2.00 3djgX1 VAL 315 HG13 0.07 0.03 -0.40 -0.04 0.97 0.62 3djgX1 VAL 315 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.86 3djgX1 ASP 316 H 0.07 0.47 0.19 -0.55 8.40 8.58 3djgX1 ASP 316 HA 0.01 0.20 0.78 -0.75 4.63 4.86 3djgX1 ASP 316 HB2 0.08 -0.06 0.21 -0.04 2.71 2.90 3djgX1 ASP 316 HB3 0.07 0.12 0.08 -0.04 2.70 2.93 3djgX1 GLU 317 H -0.03 0.20 0.15 -0.55 8.60 8.38 3djgX1 GLU 317 HA -0.10 0.11 0.28 -0.75 4.29 3.84 3djgX1 GLU 317 HB2 -0.23 0.05 0.13 -0.04 2.09 1.99 3djgX1 GLU 317 HB3 -0.14 -0.01 0.11 -0.04 1.99 1.91 3djgX1 GLU 317 HG2 -0.32 -0.09 0.07 -0.04 2.34 1.96 3djgX1 GLU 317 HG3 -1.32 0.09 -0.24 -0.04 2.34 0.83 3djgX1 PHE 318 H 0.12 -0.03 -0.38 -0.55 8.34 7.50 3djgX1 PHE 318 HA 0.05 0.25 0.79 -0.75 4.62 4.96 3djgX1 PHE 318 HB2 0.06 -0.09 0.03 -0.04 3.15 3.11 3djgX1 PHE 318 HB3 0.04 0.11 0.14 -0.04 3.06 3.31 3djgX1 PHE 318 HD2 0.03 0.04 -0.04 -0.04 7.28 7.26 3djgX1 PHE 318 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 3djgX1 PHE 318 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.23 3djgX1 GLN 319 H 0.11 0.39 -0.29 -0.55 8.47 8.13 3djgX1 GLN 319 HA 0.12 0.08 0.32 -0.75 4.36 4.12 3djgX1 GLN 319 HB2 0.16 0.15 0.18 -0.04 2.15 2.61 3djgX1 GLN 319 HB3 0.16 0.17 0.27 -0.04 2.02 2.57 3djgX1 GLN 319 HG2 0.12 0.01 -0.38 -0.04 2.40 2.12 3djgX1 GLN 319 HG3 0.11 -0.05 -0.08 -0.04 2.39 2.33 3djgX1 GLN 319 HE21 0.11 -0.11 0.06 -0.04 6.97 6.98 3djgX1 GLN 319 HE22 0.12 0.52 0.30 -0.04 7.69 8.59 3djgX1 ASN 320 H 0.22 -0.11 -0.34 -0.55 8.53 7.76 3djgX1 ASN 320 HA 0.27 0.17 0.70 -0.75 4.76 5.14 3djgX1 ASN 320 HB2 0.15 -0.21 0.09 -0.04 2.88 2.87 3djgX1 ASN 320 HB3 0.09 0.28 0.04 -0.04 2.79 3.15 3djgX1 ASN 320 HD21 0.10 0.08 -0.01 -0.04 7.03 7.16 3djgX1 ASN 320 HD22 0.20 -0.12 -0.00 -0.04 7.74 7.78 3djgX1 THR 321 H -0.02 0.53 0.39 -0.55 8.28 8.63 3djgX1 THR 321 HA 0.02 0.33 0.93 -0.75 4.39 4.91 3djgX1 THR 321 HB -0.03 -0.16 0.23 -0.04 4.32 4.33 3djgX1 THR 321 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 3djgX1 ASN 322 H -0.02 0.08 0.18 -0.55 8.53 8.23 3djgX1 ASN 322 HA -0.01 0.12 0.51 -0.75 4.76 4.63 3djgX1 ASN 322 HB2 -0.02 0.04 0.15 -0.04 2.88 3.01 3djgX1 ASN 322 HB3 -0.01 -0.03 0.12 -0.04 2.79 2.82 3djgX1 ASN 322 HD21 -0.04 0.62 0.16 -0.04 7.03 7.73 3djgX1 ASN 322 HD22 -0.02 -0.04 0.03 -0.04 7.74 7.66 3djgX1 VAL 323 H -0.07 -0.00 -0.32 -0.55 8.24 7.30 3djgX1 VAL 323 HA -0.06 0.17 0.87 -0.75 4.13 4.35 3djgX1 VAL 323 HB -0.13 -0.10 0.04 -0.04 2.12 1.89 3djgX1 VAL 323 HG13 -0.10 0.06 -0.07 -0.04 0.97 0.82 3djgX1 VAL 323 HG23 -0.09 -0.02 -0.16 -0.04 0.95 0.64 3djgX1 LYS 324 H -0.05 0.15 0.14 -0.55 8.42 8.10 3djgX1 LYS 324 HA -0.07 -0.00 0.53 -0.75 4.32 4.02 3djgX1 LYS 324 HB2 -0.04 0.01 0.18 -0.04 1.87 1.98 3djgX1 LYS 324 HB3 -0.03 0.04 0.07 -0.04 1.79 1.84 3djgX1 LYS 324 HG2 -0.01 -0.00 0.07 -0.04 1.46 1.48 3djgX1 LYS 324 HG3 -0.02 0.01 0.09 -0.04 1.46 1.50 3djgX1 LYS 324 HD2 -0.01 0.01 0.07 -0.04 1.69 1.71 3djgX1 LYS 324 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 3djgX1 LYS 324 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 3djgX1 LYS 324 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 3djgX1 GLY 325 H -0.16 0.09 0.25 -0.55 8.43 8.07 3djgX1 GLY 325 HA2 -0.03 0.02 0.46 -0.51 4.01 3.95 3djgX1 GLY 325 HA3 -0.09 0.23 0.52 -0.51 4.01 4.16 3djgX1 ILE 326 H -0.38 0.41 -0.11 -0.55 8.25 7.62 3djgX1 ILE 326 HA -0.20 0.28 1.01 -0.75 4.18 4.52 3djgX1 ILE 326 HB -0.17 -0.05 0.09 -0.04 1.89 1.73 3djgX1 ILE 326 HG12 -0.02 0.09 -0.12 -0.04 1.49 1.40 3djgX1 ILE 326 HG13 -0.12 0.13 -0.34 -0.04 1.21 0.83 3djgX1 ILE 326 HG23 -0.02 -0.02 -0.03 -0.04 0.93 0.82 3djgX1 ILE 326 HD13 -0.23 -0.03 -0.05 -0.04 0.88 0.53 3djgX1 TYR 327 H 0.06 0.61 0.46 -0.55 8.29 8.88 3djgX1 TYR 327 HA 0.08 0.16 1.03 -0.75 4.56 5.08 3djgX1 TYR 327 HB2 0.14 -0.14 -0.07 -0.04 3.06 2.96 3djgX1 TYR 327 HB3 0.11 0.16 0.07 -0.04 2.98 3.28 3djgX1 TYR 327 HD2 0.17 0.01 -0.26 -0.04 7.15 7.03 3djgX1 TYR 327 HE2 0.21 -0.01 -0.06 -0.04 6.85 6.95 3djgX1 ALA 328 H 0.20 0.65 0.31 -0.55 8.40 9.01 3djgX1 ALA 328 HA 0.12 0.24 0.89 -0.75 4.34 4.84 3djgX1 ALA 328 HB3 0.09 -0.01 -0.04 -0.04 1.41 1.40 3djgX1 VAL 329 H 0.09 0.43 0.33 -0.55 8.24 8.54 3djgX1 VAL 329 HA 0.10 0.25 0.76 -0.75 4.13 4.48 3djgX1 VAL 329 HB 0.09 -0.08 0.09 -0.04 2.12 2.17 3djgX1 VAL 329 HG13 0.11 0.05 -0.30 -0.04 0.97 0.79 3djgX1 VAL 329 HG23 0.07 -0.02 -0.20 -0.04 0.95 0.75 3djgX1 GLY 330 H 0.09 0.25 0.15 -0.55 8.43 8.37 3djgX1 GLY 330 HA2 0.06 0.09 0.37 -0.51 4.01 4.01 3djgX1 GLY 330 HA3 0.05 -0.04 0.68 -0.51 4.01 4.18 3djgX1 ASP 331 H 0.04 0.09 0.18 -0.55 8.40 8.17 3djgX1 ASP 331 HA 0.04 0.11 0.08 -0.75 4.63 4.10 3djgX1 ASP 331 HB2 0.04 -0.13 0.09 -0.04 2.71 2.67 3djgX1 ASP 331 HB3 0.05 0.10 -0.14 -0.04 2.70 2.67 3djgX1 VAL 332 H 0.06 0.02 -0.40 -0.55 8.24 7.37 3djgX1 VAL 332 HA 0.10 0.11 0.30 -0.75 4.13 3.89 3djgX1 VAL 332 HB 0.06 -0.29 0.09 -0.04 2.12 1.93 3djgX1 VAL 332 HG13 0.07 0.08 -0.18 -0.04 0.97 0.89 3djgX1 VAL 332 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 3djgX1 CYS 333 H 0.06 0.35 -0.50 -0.55 8.50 7.86 3djgX1 CYS 333 HA 0.06 0.29 0.63 -0.75 4.58 4.81 3djgX1 CYS 333 HB2 0.01 0.02 -0.07 -0.04 2.97 2.88 3djgX1 CYS 333 HB3 -0.03 0.04 -0.01 -0.04 2.97 2.94 3djgX1 GLY 334 H 0.00 0.10 -0.25 -0.55 8.43 7.74 3djgX1 GLY 334 HA2 -0.16 -0.01 0.16 -0.51 4.01 3.48 3djgX1 GLY 334 HA3 -0.95 0.09 -0.02 -0.51 4.01 2.62 3djgX1 LYS 335 H -0.07 0.12 -0.31 -0.55 8.42 7.60 3djgX1 LYS 335 HA -0.10 0.12 0.87 -0.75 4.32 4.46 3djgX1 LYS 335 HB2 -0.18 0.12 -0.15 -0.04 1.87 1.61 3djgX1 LYS 335 HB3 -0.18 -0.00 -0.05 -0.04 1.79 1.52 3djgX1 LYS 335 HG2 -0.19 -0.01 -0.26 -0.04 1.46 0.96 3djgX1 LYS 335 HG3 -0.13 -0.04 -0.02 -0.04 1.46 1.23 3djgX1 LYS 335 HD2 -0.35 -0.00 -0.04 -0.04 1.69 1.25 3djgX1 LYS 335 HD3 -0.28 0.04 -0.05 -0.04 1.68 1.35 3djgX1 LYS 335 HE2 -0.86 -0.05 -0.07 -0.04 2.99 1.97 3djgX1 LYS 335 HE3 -1.90 -0.01 -0.04 -0.04 2.99 1.00 3djgX1 ALA 336 H -0.01 0.17 0.06 -0.55 8.40 8.07 3djgX1 ALA 336 HA 0.02 0.00 0.29 -0.75 4.34 3.90 3djgX1 ALA 336 HB3 0.14 0.06 0.03 -0.04 1.41 1.60 3djgX1 LEU 337 H -0.03 0.13 -0.09 -0.55 8.37 7.84 3djgX1 LEU 337 HA 0.00 0.08 0.17 -0.75 4.35 3.84 3djgX1 LEU 337 HB2 -0.07 -0.01 0.15 -0.04 1.64 1.68 3djgX1 LEU 337 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.52 3djgX1 LEU 337 HG -0.02 0.04 -0.16 -0.04 1.64 1.46 3djgX1 LEU 337 HD13 0.02 0.00 -0.06 -0.04 0.93 0.86 3djgX1 LEU 337 HD23 0.00 -0.00 -0.30 -0.04 0.89 0.55 3djgX1 LEU 338 H 0.01 0.48 0.31 -0.55 8.37 8.62 3djgX1 LEU 338 HA -0.04 0.15 0.85 -0.75 4.35 4.56 3djgX1 LEU 338 HB2 0.00 0.02 -0.04 -0.04 1.64 1.58 3djgX1 LEU 338 HB3 0.00 0.03 0.05 -0.04 1.64 1.68 3djgX1 LEU 338 HG -0.04 -0.15 -0.71 -0.04 1.64 0.70 3djgX1 LEU 338 HD13 0.03 0.05 -0.12 -0.04 0.93 0.85 3djgX1 LEU 338 HD23 -0.08 0.03 0.03 -0.04 0.89 0.83 3djgX1 THR 339 H 0.00 0.21 0.19 -0.55 8.28 8.14 3djgX1 THR 339 HA 0.01 -0.05 0.54 -0.75 4.39 4.13 3djgX1 THR 339 HB 0.02 0.11 0.22 -0.04 4.32 4.63 3djgX1 THR 339 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 3djgX1 PRO 340 HA 0.01 0.09 0.39 -0.51 4.44 4.42 3djgX1 PRO 340 HB2 -0.00 0.12 -0.02 -0.04 2.28 2.34 3djgX1 PRO 340 HB3 0.00 0.12 0.09 -0.04 2.02 2.19 3djgX1 PRO 340 HG2 0.02 0.14 0.06 -0.04 2.03 2.21 3djgX1 PRO 340 HG3 0.02 0.06 0.06 -0.04 2.03 2.14 3djgX1 PRO 340 HD2 0.02 0.11 0.03 -0.04 3.68 3.79 3djgX1 PRO 340 HD3 0.02 -0.00 0.21 -0.04 3.65 3.84 3djgX1 VAL 341 H 0.00 0.13 -0.45 -0.55 8.24 7.37 3djgX1 VAL 341 HA -0.06 0.16 0.53 -0.75 4.13 4.00 3djgX1 VAL 341 HB 0.02 0.05 0.21 -0.04 2.12 2.36 3djgX1 VAL 341 HG13 0.03 0.02 -0.01 -0.04 0.97 0.97 3djgX1 VAL 341 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 3djgX1 ALA 342 H 0.02 0.37 0.04 -0.55 8.40 8.28 3djgX1 ALA 342 HA 0.05 -0.00 0.47 -0.75 4.34 4.10 3djgX1 ALA 342 HB3 0.03 -0.02 0.17 -0.04 1.41 1.55 3djgX1 ILE 343 H 0.01 0.43 -0.18 -0.55 8.25 7.96 3djgX1 ILE 343 HA 0.02 0.06 0.37 -0.75 4.18 3.87 3djgX1 ILE 343 HB 0.01 0.05 0.10 -0.04 1.89 2.00 3djgX1 ILE 343 HG12 0.01 0.10 -0.01 -0.04 1.49 1.56 3djgX1 ILE 343 HG13 0.02 -0.14 -0.06 -0.04 1.21 0.99 3djgX1 ILE 343 HG23 0.00 0.02 -0.14 -0.04 0.93 0.78 3djgX1 ILE 343 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 3djgX1 ALA 344 H -0.01 0.54 -0.11 -0.55 8.40 8.27 3djgX1 ALA 344 HA -0.01 0.06 0.42 -0.75 4.34 4.05 3djgX1 ALA 344 HB3 -0.06 0.01 0.11 -0.04 1.41 1.44 3djgX1 ALA 345 H -0.02 0.66 -0.07 -0.55 8.40 8.42 3djgX1 ALA 345 HA -0.00 0.03 0.45 -0.75 4.34 4.06 3djgX1 ALA 345 HB3 0.07 -0.01 0.12 -0.04 1.41 1.54 3djgX1 GLY 346 H 0.04 0.51 -0.17 -0.55 8.43 8.26 3djgX1 GLY 346 HA2 0.07 -0.00 0.38 -0.51 4.01 3.95 3djgX1 GLY 346 HA3 0.05 0.08 0.33 -0.51 4.01 3.96 3djgX1 ARG 347 H 0.03 0.54 -0.19 -0.55 8.46 8.29 3djgX1 ARG 347 HA 0.04 0.06 0.33 -0.75 4.34 4.02 3djgX1 ARG 347 HB2 0.05 0.05 0.12 -0.04 1.90 2.08 3djgX1 ARG 347 HB3 0.12 -0.01 -0.04 -0.04 1.80 1.83 3djgX1 ARG 347 HG2 0.03 0.05 -0.04 -0.04 1.67 1.67 3djgX1 ARG 347 HG3 0.03 0.05 -0.03 -0.04 1.67 1.68 3djgX1 ARG 347 HD2 0.02 -0.04 -0.10 -0.04 3.22 3.05 3djgX1 ARG 347 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 3djgX1 LYS 348 H 0.04 0.61 -0.11 -0.55 8.42 8.40 3djgX1 LYS 348 HA 0.10 0.00 0.29 -0.75 4.32 3.96 3djgX1 LYS 348 HB2 0.02 0.05 0.02 -0.04 1.87 1.92 3djgX1 LYS 348 HB3 0.04 -0.02 -0.33 -0.04 1.79 1.44 3djgX1 LYS 348 HG2 0.00 0.09 0.01 -0.04 1.46 1.52 3djgX1 LYS 348 HG3 -0.03 -0.08 -0.28 -0.04 1.46 1.03 3djgX1 LYS 348 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 3djgX1 LYS 348 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 3djgX1 LYS 348 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 3djgX1 LYS 348 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 3djgX1 LEU 349 H 0.03 0.44 -0.35 -0.55 8.37 7.95 3djgX1 LEU 349 HA -0.05 0.11 0.41 -0.75 4.35 4.07 3djgX1 LEU 349 HB2 0.02 0.03 0.05 -0.04 1.64 1.70 3djgX1 LEU 349 HB3 0.03 0.06 0.10 -0.04 1.64 1.78 3djgX1 LEU 349 HG -0.22 -0.01 -0.31 -0.04 1.64 1.06 3djgX1 LEU 349 HD13 -0.38 0.03 0.00 -0.04 0.93 0.54 3djgX1 LEU 349 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.72 3djgX1 ALA 350 H -0.01 0.47 -0.13 -0.55 8.40 8.19 3djgX1 ALA 350 HA -0.12 -0.01 0.42 -0.75 4.34 3.88 3djgX1 ALA 350 HB3 -0.06 0.04 0.02 -0.04 1.41 1.37 3djgX1 HIS 351 H 0.01 0.51 -0.18 -0.55 8.41 8.20 3djgX1 HIS 351 HA -0.06 0.04 0.54 -0.75 4.63 4.39 3djgX1 HIS 351 HB2 -0.03 0.10 0.10 -0.04 3.26 3.38 3djgX1 HIS 351 HB3 -0.04 -0.06 -0.02 -0.04 3.20 3.04 3djgX1 HIS 351 HD2 -0.02 0.11 -0.13 -0.04 6.97 6.88 3djgX1 HIS 351 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 3djgX1 ARG 352 H -0.03 0.56 -0.12 -0.55 8.46 8.31 3djgX1 ARG 352 HA -0.08 0.02 0.52 -0.75 4.34 4.03 3djgX1 ARG 352 HB2 -0.01 0.12 0.19 -0.04 1.90 2.16 3djgX1 ARG 352 HB3 -0.12 0.06 0.19 -0.04 1.80 1.89 3djgX1 ARG 352 HG2 -0.18 -0.05 -0.24 -0.04 1.67 1.16 3djgX1 ARG 352 HG3 -0.11 -0.05 -0.11 -0.04 1.67 1.35 3djgX1 ARG 352 HD2 -0.24 -0.06 0.01 -0.04 3.22 2.89 3djgX1 ARG 352 HD3 0.08 0.17 0.03 -0.04 3.22 3.45 3djgX1 LEU 353 H -0.42 0.58 -0.07 -0.55 8.37 7.91 3djgX1 LEU 353 HA -0.65 0.07 0.49 -0.75 4.35 3.51 3djgX1 LEU 353 HB2 -1.36 0.02 0.07 -0.04 1.64 0.33 3djgX1 LEU 353 HB3 -1.79 -0.02 -0.01 -0.04 1.64 -0.21 3djgX1 LEU 353 HG -0.60 0.22 0.03 -0.04 1.64 1.25 3djgX1 LEU 353 HD13 -0.92 -0.03 -0.12 -0.04 0.93 -0.18 3djgX1 LEU 353 HD23 -0.52 -0.01 -0.07 -0.04 0.89 0.25 3djgX1 PHE 354 H -0.43 0.54 -0.00 -0.55 8.34 7.89 3djgX1 PHE 354 HA -0.55 0.19 0.81 -0.75 4.62 4.31 3djgX1 PHE 354 HB2 -0.31 0.07 0.06 -0.04 3.15 2.94 3djgX1 PHE 354 HB3 -0.22 0.06 0.08 -0.04 3.06 2.94 3djgX1 PHE 354 HD2 -0.34 0.06 0.01 -0.04 7.28 6.97 3djgX1 PHE 354 HE2 -0.84 -0.02 -0.09 -0.04 7.38 6.39 3djgX1 PHE 354 HZ -0.35 0.08 -0.14 -0.04 7.32 6.87 3djgX1 GLU 355 H -0.26 0.28 -0.01 -0.55 8.60 8.06 3djgX1 GLU 355 HA 0.02 0.23 0.83 -0.75 4.29 4.61 3djgX1 GLU 355 HB2 0.03 -0.05 0.07 -0.04 2.09 2.10 3djgX1 GLU 355 HB3 0.09 -0.01 0.13 -0.04 1.99 2.15 3djgX1 GLU 355 HG2 0.10 -0.03 0.15 -0.04 2.34 2.51 3djgX1 GLU 355 HG3 0.08 0.07 0.12 -0.04 2.34 2.58 3djgX1 TYR 356 H -0.59 0.14 -0.34 -0.55 8.29 6.95 3djgX1 TYR 356 HA -0.08 0.20 0.28 -0.75 4.56 4.20 3djgX1 TYR 356 HB2 -0.02 0.12 -0.03 -0.04 3.06 3.09 3djgX1 TYR 356 HB3 -0.03 -0.09 0.16 -0.04 2.98 2.97 3djgX1 TYR 356 HD2 -0.03 0.00 -0.23 -0.04 7.15 6.85 3djgX1 TYR 356 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 3djgX1 LYS 357 H -0.03 0.34 -0.27 -0.55 8.42 7.90 3djgX1 LYS 357 HA 0.03 0.07 0.67 -0.75 4.32 4.34 3djgX1 LYS 357 HB2 0.03 -0.01 -0.07 -0.04 1.87 1.77 3djgX1 LYS 357 HB3 0.02 -0.10 -0.01 -0.04 1.79 1.66 3djgX1 LYS 357 HG2 0.04 0.11 -0.12 -0.04 1.46 1.45 3djgX1 LYS 357 HG3 0.06 0.07 -0.11 -0.04 1.46 1.44 3djgX1 LYS 357 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 3djgX1 LYS 357 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 3djgX1 LYS 357 HE2 0.03 0.04 -0.02 -0.04 2.99 2.99 3djgX1 LYS 357 HE3 0.04 0.03 -0.02 -0.04 2.99 3.01 3djgX1 GLU 358 H 0.01 0.27 0.15 -0.55 8.60 8.48 3djgX1 GLU 358 HA -0.09 0.12 0.09 -0.75 4.29 3.66 3djgX1 GLU 358 HB2 -0.10 -0.02 0.08 -0.04 2.09 2.00 3djgX1 GLU 358 HB3 -0.04 0.07 0.07 -0.04 1.99 2.06 3djgX1 GLU 358 HG2 0.00 0.07 0.13 -0.04 2.34 2.50 3djgX1 GLU 358 HG3 -0.01 -0.05 -0.01 -0.04 2.34 2.24 3djgX1 ASP 359 H 0.03 0.02 -0.45 -0.55 8.40 7.45 3djgX1 ASP 359 HA 0.22 0.19 0.66 -0.75 4.63 4.95 3djgX1 ASP 359 HB2 0.10 -0.00 0.11 -0.04 2.71 2.87 3djgX1 ASP 359 HB3 0.07 -0.02 -0.02 -0.04 2.70 2.69 3djgX1 SER 360 H 0.07 0.58 -0.32 -0.55 8.46 8.25 3djgX1 SER 360 HA 0.05 0.02 0.55 -0.75 4.49 4.35 3djgX1 SER 360 HB2 0.03 -0.09 0.01 -0.04 3.95 3.86 3djgX1 SER 360 HB3 0.04 0.12 0.14 -0.04 3.93 4.19 3djgX1 LYS 361 H 0.04 0.34 0.28 -0.55 8.42 8.52 3djgX1 LYS 361 HA 0.06 0.08 0.58 -0.75 4.32 4.29 3djgX1 LYS 361 HB2 -0.12 0.14 0.10 -0.04 1.87 1.95 3djgX1 LYS 361 HB3 -0.01 0.08 -0.26 -0.04 1.79 1.55 3djgX1 LYS 361 HG2 0.00 0.14 -0.18 -0.04 1.46 1.38 3djgX1 LYS 361 HG3 -0.07 -0.08 -0.36 -0.04 1.46 0.92 3djgX1 LYS 361 HD2 -0.30 0.03 -0.10 -0.04 1.69 1.27 3djgX1 LYS 361 HD3 -0.93 -0.03 -0.19 -0.04 1.68 0.48 3djgX1 LYS 361 HE2 -0.19 -0.07 -0.06 -0.04 2.99 2.63 3djgX1 LYS 361 HE3 -0.08 0.03 -0.07 -0.04 2.99 2.83 3djgX1 LEU 362 H -0.01 0.18 0.13 -0.55 8.37 8.12 3djgX1 LEU 362 HA -0.10 0.11 0.73 -0.75 4.35 4.34 3djgX1 LEU 362 HB2 -0.13 -0.01 -0.06 -0.04 1.64 1.40 3djgX1 LEU 362 HB3 -0.26 -0.01 0.08 -0.04 1.64 1.40 3djgX1 LEU 362 HG -0.59 0.07 -0.54 -0.04 1.64 0.53 3djgX1 LEU 362 HD13 -0.17 -0.02 -0.00 -0.04 0.93 0.70 3djgX1 LEU 362 HD23 -0.54 -0.04 -0.04 -0.04 0.89 0.22 3djgX1 ASP 363 H -0.10 0.20 0.15 -0.55 8.40 8.11 3djgX1 ASP 363 HA -0.01 0.07 0.72 -0.75 4.63 4.66 3djgX1 ASP 363 HB2 -0.03 0.08 0.12 -0.04 2.71 2.84 3djgX1 ASP 363 HB3 -0.05 0.04 0.21 -0.04 2.70 2.86 3djgX1 TYR 364 H 0.19 0.20 0.13 -0.55 8.29 8.26 3djgX1 TYR 364 HA -0.02 0.13 0.53 -0.75 4.56 4.45 3djgX1 TYR 364 HB2 -0.03 0.02 0.07 -0.04 3.06 3.08 3djgX1 TYR 364 HB3 -0.03 -0.07 0.11 -0.04 2.98 2.95 3djgX1 TYR 364 HD2 -0.04 0.02 0.00 -0.04 7.15 7.09 3djgX1 TYR 364 HE2 -0.03 0.05 -0.01 -0.04 6.85 6.82 3djgX1 ASN 365 H 0.04 0.04 -0.34 -0.55 8.53 7.72 3djgX1 ASN 365 HA 0.04 0.09 0.81 -0.75 4.76 4.94 3djgX1 ASN 365 HB2 0.02 0.06 0.00 -0.04 2.88 2.92 3djgX1 ASN 365 HB3 0.03 0.02 0.03 -0.04 2.79 2.83 3djgX1 ASN 365 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 3djgX1 ASN 365 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 3djgX1 ASN 366 H 0.02 0.08 0.12 -0.55 8.53 8.21 3djgX1 ASN 366 HA 0.01 -0.12 0.32 -0.75 4.76 4.21 3djgX1 ASN 366 HB2 0.01 0.20 -0.17 -0.04 2.88 2.88 3djgX1 ASN 366 HB3 0.02 -0.01 0.11 -0.04 2.79 2.87 3djgX1 ASN 366 HD21 0.04 0.04 -0.07 -0.04 7.03 6.99 3djgX1 ASN 366 HD22 0.02 0.07 -0.15 -0.04 7.74 7.64 3djgX1 ILE 367 H 0.01 0.06 -0.34 -0.55 8.25 7.43 3djgX1 ILE 367 HA -0.01 0.21 0.70 -0.75 4.18 4.32 3djgX1 ILE 367 HB 0.01 -0.08 0.06 -0.04 1.89 1.83 3djgX1 ILE 367 HG12 -0.07 0.02 -0.04 -0.04 1.49 1.36 3djgX1 ILE 367 HG13 -0.03 0.12 -0.30 -0.04 1.21 0.96 3djgX1 ILE 367 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 3djgX1 ILE 367 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.78 3djgX1 PRO 368 HA 0.01 0.27 0.87 -0.51 4.44 5.08 3djgX1 PRO 368 HB2 0.02 -0.04 -0.06 -0.04 2.28 2.17 3djgX1 PRO 368 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 3djgX1 PRO 368 HG2 0.01 -0.06 0.01 -0.04 2.03 1.96 3djgX1 PRO 368 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 3djgX1 PRO 368 HD2 -0.00 0.01 0.22 -0.04 3.68 3.86 3djgX1 PRO 368 HD3 0.00 0.37 0.27 -0.04 3.65 4.24 3djgX1 THR 369 H 0.02 0.60 0.39 -0.55 8.28 8.74 3djgX1 THR 369 HA 0.06 0.08 0.76 -0.75 4.39 4.53 3djgX1 THR 369 HB 0.10 0.08 -0.26 -0.04 4.32 4.19 3djgX1 THR 369 HG23 0.10 0.00 -0.09 -0.04 1.22 1.19 3djgX1 VAL 370 H 0.00 0.18 0.19 -0.55 8.24 8.07 3djgX1 VAL 370 HA -0.14 0.36 1.03 -0.75 4.13 4.62 3djgX1 VAL 370 HB -0.37 -0.08 0.14 -0.04 2.12 1.76 3djgX1 VAL 370 HG13 -1.12 -0.01 -0.22 -0.04 0.97 -0.42 3djgX1 VAL 370 HG23 -0.14 0.03 -0.02 -0.04 0.95 0.78 3djgX1 VAL 371 H -0.22 0.46 0.21 -0.55 8.24 8.14 3djgX1 VAL 371 HA -0.10 0.11 0.88 -0.75 4.13 4.27 3djgX1 VAL 371 HB -0.27 -0.01 0.14 -0.04 2.12 1.94 3djgX1 VAL 371 HG13 -0.21 -0.00 -0.10 -0.04 0.97 0.61 3djgX1 VAL 371 HG23 -0.56 0.01 -0.10 -0.04 0.95 0.26 3djgX1 PHE 372 H 0.01 0.15 0.01 -0.55 8.34 7.96 3djgX1 PHE 372 HA -0.54 0.15 0.72 -0.75 4.62 4.20 3djgX1 PHE 372 HB2 -0.42 -0.05 0.15 -0.04 3.15 2.79 3djgX1 PHE 372 HB3 -1.74 0.09 0.13 -0.04 3.06 1.50 3djgX1 PHE 372 HD2 -1.20 0.00 0.00 -0.04 7.28 6.05 3djgX1 PHE 372 HE2 -0.32 -0.01 -0.01 -0.04 7.38 7.00 3djgX1 PHE 372 HZ -0.18 0.02 -0.01 -0.04 7.32 7.10 3djgX1 SER 373 H -0.12 0.25 -0.47 -0.55 8.46 7.58 3djgX1 SER 373 HA 0.07 0.16 0.52 -0.75 4.49 4.48 3djgX1 SER 373 HB2 0.01 0.08 -0.04 -0.04 3.95 3.96 3djgX1 SER 373 HB3 -0.05 -0.11 -0.11 -0.04 3.93 3.62 3djgX1 HIS 374 H 0.16 0.22 -0.05 -0.55 8.41 8.20 3djgX1 HIS 374 HA 0.17 0.04 0.67 -0.75 4.63 4.75 3djgX1 HIS 374 HB2 0.03 0.04 0.13 -0.04 3.26 3.43 3djgX1 HIS 374 HB3 -0.01 0.04 -0.02 -0.04 3.20 3.17 3djgX1 HIS 374 HD2 0.10 -0.10 -0.12 -0.04 6.97 6.81 3djgX1 HIS 374 HE1 -0.76 -0.00 -0.14 -0.04 7.75 6.81 3djgX1 PRO 375 HA 0.14 0.10 0.25 -0.51 4.44 4.42 3djgX1 PRO 375 HB2 0.05 -0.06 -0.15 -0.04 2.28 2.08 3djgX1 PRO 375 HB3 0.09 -0.06 -0.13 -0.04 2.02 1.88 3djgX1 PRO 375 HG2 0.04 0.14 0.06 -0.04 2.03 2.22 3djgX1 PRO 375 HG3 0.09 0.03 0.05 -0.04 2.03 2.16 3djgX1 PRO 375 HD2 0.04 0.04 0.29 -0.04 3.68 4.01 3djgX1 PRO 375 HD3 0.07 0.21 0.15 -0.04 3.65 4.04 3djgX1 PRO 376 HA -0.06 0.07 0.52 -0.51 4.44 4.46 3djgX1 PRO 376 HB2 -0.21 0.00 -0.06 -0.04 2.28 1.97 3djgX1 PRO 376 HB3 -0.18 0.08 0.15 -0.04 2.02 2.02 3djgX1 PRO 376 HG2 0.08 -0.17 0.09 -0.04 2.03 2.00 3djgX1 PRO 376 HG3 0.33 0.03 0.09 -0.04 2.03 2.43 3djgX1 PRO 376 HD2 0.16 0.04 0.07 -0.04 3.68 3.90 3djgX1 PRO 376 HD3 0.37 0.23 0.16 -0.04 3.65 4.37 3djgX1 ILE 377 H -0.19 0.47 0.39 -0.55 8.25 8.37 3djgX1 ILE 377 HA -0.05 0.30 1.06 -0.75 4.18 4.74 3djgX1 ILE 377 HB -0.16 -0.18 0.22 -0.04 1.89 1.72 3djgX1 ILE 377 HG12 -0.08 0.05 -0.01 -0.04 1.49 1.42 3djgX1 ILE 377 HG13 -0.09 0.07 -0.17 -0.04 1.21 0.98 3djgX1 ILE 377 HG23 0.00 0.00 -0.16 -0.04 0.93 0.74 3djgX1 ILE 377 HD13 -0.24 -0.03 -0.06 -0.04 0.88 0.51 3djgX1 GLY 378 H -0.00 0.66 0.35 -0.55 8.43 8.89 3djgX1 GLY 378 HA2 -0.04 0.22 1.04 -0.51 4.01 4.72 3djgX1 GLY 378 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 3djgX1 THR 379 H 0.03 0.61 0.37 -0.55 8.28 8.74 3djgX1 THR 379 HA -0.02 0.33 0.90 -0.75 4.39 4.85 3djgX1 THR 379 HB 0.22 -0.06 0.00 -0.04 4.32 4.44 3djgX1 THR 379 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 3djgX1 VAL 380 H -0.18 0.69 0.34 -0.55 8.24 8.53 3djgX1 VAL 380 HA -0.02 0.16 0.29 -0.75 4.13 3.80 3djgX1 VAL 380 HB 0.00 -0.02 0.02 -0.04 2.12 2.09 3djgX1 VAL 380 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.81 3djgX1 VAL 380 HG23 0.01 0.01 -0.28 -0.04 0.95 0.64 3djgX1 GLY 381 H -0.01 0.13 0.05 -0.55 8.43 8.06 3djgX1 GLY 381 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 3djgX1 GLY 381 HA3 -0.01 0.29 0.58 -0.51 4.01 4.35 3djgX1 LEU 382 H 0.06 0.76 0.38 -0.55 8.37 9.01 3djgX1 LEU 382 HA 0.07 0.01 0.45 -0.75 4.35 4.12 3djgX1 LEU 382 HB2 0.11 0.04 -0.03 -0.04 1.64 1.71 3djgX1 LEU 382 HB3 0.10 -0.05 -0.10 -0.04 1.64 1.55 3djgX1 LEU 382 HG 0.09 0.08 0.07 -0.04 1.64 1.84 3djgX1 LEU 382 HD13 0.17 0.01 -0.12 -0.04 0.93 0.96 3djgX1 LEU 382 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 3djgX1 THR 383 H 0.04 0.11 0.16 -0.55 8.28 8.04 3djgX1 THR 383 HA -0.19 0.14 0.58 -0.75 4.39 4.16 3djgX1 THR 383 HB -0.14 -0.14 0.12 -0.04 4.32 4.12 3djgX1 THR 383 HG23 -0.11 0.07 -0.03 -0.04 1.22 1.11 3djgX1 GLU 384 H -0.09 0.08 0.13 -0.55 8.60 8.18 3djgX1 GLU 384 HA 0.03 0.18 0.36 -0.75 4.29 4.10 3djgX1 GLU 384 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 3djgX1 GLU 384 HB3 -0.02 -0.09 0.10 -0.04 1.99 1.94 3djgX1 GLU 384 HG2 0.00 0.00 -0.20 -0.04 2.34 2.11 3djgX1 GLU 384 HG3 0.00 0.07 -0.01 -0.04 2.34 2.36 3djgX1 ASP 385 H -0.02 0.02 -0.17 -0.55 8.40 7.68 3djgX1 ASP 385 HA 0.02 0.15 0.47 -0.75 4.63 4.52 3djgX1 ASP 385 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.66 3djgX1 ASP 385 HB3 0.00 0.10 -0.03 -0.04 2.70 2.73 3djgX1 GLU 386 H 0.01 0.01 -0.24 -0.55 8.60 7.84 3djgX1 GLU 386 HA 0.05 0.12 0.44 -0.75 4.29 4.15 3djgX1 GLU 386 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 3djgX1 GLU 386 HB3 0.04 0.08 0.01 -0.04 1.99 2.08 3djgX1 GLU 386 HG2 -0.01 0.09 0.03 -0.04 2.34 2.40 3djgX1 GLU 386 HG3 -0.01 -0.10 0.03 -0.04 2.34 2.22 3djgX1 ALA 387 H 0.08 0.41 -0.36 -0.55 8.40 7.97 3djgX1 ALA 387 HA 0.23 0.07 0.39 -0.75 4.34 4.28 3djgX1 ALA 387 HB3 0.12 0.04 -0.06 -0.04 1.41 1.47 3djgX1 ILE 388 H 0.08 0.45 -0.14 -0.55 8.25 8.09 3djgX1 ILE 388 HA 0.07 0.06 0.22 -0.75 4.18 3.77 3djgX1 ILE 388 HB 0.05 0.04 0.16 -0.04 1.89 2.10 3djgX1 ILE 388 HG12 0.02 -0.01 -0.00 -0.04 1.49 1.46 3djgX1 ILE 388 HG13 0.03 0.03 0.01 -0.04 1.21 1.25 3djgX1 ILE 388 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.77 3djgX1 ILE 388 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 3djgX1 HIS 389 H 0.13 0.52 -0.22 -0.55 8.41 8.30 3djgX1 HIS 389 HA -0.00 0.03 0.45 -0.75 4.63 4.35 3djgX1 HIS 389 HB2 -0.01 -0.03 0.09 -0.04 3.26 3.28 3djgX1 HIS 389 HB3 -0.02 0.06 0.08 -0.04 3.20 3.28 3djgX1 HIS 389 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 3djgX1 HIS 389 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 3djgX1 LYS 390 H 0.03 0.30 -0.35 -0.55 8.42 7.84 3djgX1 LYS 390 HA -0.21 0.09 0.51 -0.75 4.32 3.95 3djgX1 LYS 390 HB2 -0.10 -0.05 0.07 -0.04 1.87 1.75 3djgX1 LYS 390 HB3 -0.20 0.02 0.17 -0.04 1.79 1.74 3djgX1 LYS 390 HG2 -1.30 0.01 -0.17 -0.04 1.46 -0.03 3djgX1 LYS 390 HG3 -0.39 0.00 0.04 -0.04 1.46 1.07 3djgX1 LYS 390 HD2 -0.15 -0.03 -0.01 -0.04 1.69 1.46 3djgX1 LYS 390 HD3 -0.19 -0.04 -0.03 -0.04 1.68 1.38 3djgX1 LYS 390 HE2 -0.49 0.02 -0.04 -0.04 2.99 2.43 3djgX1 LYS 390 HE3 -0.20 0.00 -0.01 -0.04 2.99 2.74 3djgX1 TYR 391 H 0.07 0.48 0.01 -0.55 8.29 8.30 3djgX1 TYR 391 HA -0.03 0.15 0.63 -0.75 4.56 4.56 3djgX1 TYR 391 HB2 -0.01 0.09 -0.03 -0.04 3.06 3.07 3djgX1 TYR 391 HB3 -0.01 -0.07 0.03 -0.04 2.98 2.89 3djgX1 TYR 391 HD2 -0.00 0.05 0.02 -0.04 7.15 7.17 3djgX1 TYR 391 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.75 3djgX1 GLY 392 H 0.04 0.32 -0.04 -0.55 8.43 8.21 3djgX1 GLY 392 HA2 -0.00 0.08 0.41 -0.51 4.01 3.99 3djgX1 GLY 392 HA3 0.02 0.12 0.67 -0.51 4.01 4.30 3djgX1 ILE 393 H 0.01 0.17 0.17 -0.55 8.25 8.05 3djgX1 ILE 393 HA 0.02 0.06 0.28 -0.75 4.18 3.79 3djgX1 ILE 393 HB 0.01 -0.01 0.12 -0.04 1.89 1.98 3djgX1 ILE 393 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.43 3djgX1 ILE 393 HG13 0.00 0.02 0.12 -0.04 1.21 1.31 3djgX1 ILE 393 HG23 0.00 0.01 0.04 -0.04 0.93 0.95 3djgX1 ILE 393 HD13 0.00 -0.01 0.01 -0.04 0.88 0.85 3djgX1 GLU 394 H 0.01 0.07 -0.09 -0.55 8.60 8.04 3djgX1 GLU 394 HA -0.01 0.14 0.59 -0.75 4.29 4.26 3djgX1 GLU 394 HB2 -0.00 0.03 0.13 -0.04 2.09 2.21 3djgX1 GLU 394 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.01 3djgX1 GLU 394 HG2 0.01 0.08 -0.28 -0.04 2.34 2.11 3djgX1 GLU 394 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 3djgX1 ASN 395 H 0.02 0.41 -0.53 -0.55 8.53 7.88 3djgX1 ASN 395 HA -0.01 0.18 0.77 -0.75 4.76 4.95 3djgX1 ASN 395 HB2 0.07 0.28 -0.10 -0.04 2.88 3.09 3djgX1 ASN 395 HB3 0.01 -0.22 0.17 -0.04 2.79 2.70 3djgX1 ASN 395 HD21 0.03 -0.08 0.00 -0.04 7.03 6.94 3djgX1 ASN 395 HD22 0.05 0.39 0.14 -0.04 7.74 8.27 3djgX1 VAL 396 H -0.01 0.31 -0.15 -0.55 8.24 7.84 3djgX1 VAL 396 HA -0.07 0.31 1.05 -0.75 4.13 4.66 3djgX1 VAL 396 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 3djgX1 VAL 396 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.70 3djgX1 VAL 396 HG23 0.06 -0.00 -0.39 -0.04 0.95 0.58 3djgX1 LYS 397 H -0.06 0.66 0.30 -0.55 8.42 8.76 3djgX1 LYS 397 HA -0.13 0.13 0.83 -0.75 4.32 4.40 3djgX1 LYS 397 HB2 -0.09 0.06 -0.13 -0.04 1.87 1.67 3djgX1 LYS 397 HB3 -0.06 -0.03 0.01 -0.04 1.79 1.68 3djgX1 LYS 397 HG2 -0.20 -0.01 -0.10 -0.04 1.46 1.11 3djgX1 LYS 397 HG3 -0.61 0.04 -0.23 -0.04 1.46 0.61 3djgX1 LYS 397 HD2 -0.20 -0.02 0.09 -0.04 1.69 1.52 3djgX1 LYS 397 HD3 -0.12 0.00 -0.02 -0.04 1.68 1.50 3djgX1 LYS 397 HE2 -0.16 -0.03 0.01 -0.04 2.99 2.78 3djgX1 LYS 397 HE3 -0.29 0.00 -0.03 -0.04 2.99 2.63 3djgX1 THR 398 H -0.20 0.21 0.19 -0.55 8.28 7.93 3djgX1 THR 398 HA -0.05 0.32 1.22 -0.75 4.39 5.12 3djgX1 THR 398 HB -0.01 0.04 0.09 -0.04 4.32 4.40 3djgX1 THR 398 HG23 -0.02 -0.04 -0.11 -0.04 1.22 1.01 3djgX1 TYR 399 H 0.12 0.61 0.40 -0.55 8.29 8.86 3djgX1 TYR 399 HA -0.01 0.19 0.90 -0.75 4.56 4.88 3djgX1 TYR 399 HB2 -0.05 -0.04 0.10 -0.04 3.06 3.02 3djgX1 TYR 399 HB3 -0.02 -0.04 0.01 -0.04 2.98 2.89 3djgX1 TYR 399 HD2 -0.04 -0.08 -0.12 -0.04 7.15 6.86 3djgX1 TYR 399 HE2 -0.04 0.07 -0.11 -0.04 6.85 6.73 3djgX1 SER 400 H 0.09 0.30 0.24 -0.55 8.46 8.55 3djgX1 SER 400 HA 0.07 0.22 0.84 -0.75 4.49 4.88 3djgX1 SER 400 HB2 0.05 0.08 0.21 -0.04 3.95 4.24 3djgX1 SER 400 HB3 0.04 -0.07 -0.07 -0.04 3.93 3.80 3djgX1 THR 401 H 0.09 0.55 0.42 -0.55 8.28 8.79 3djgX1 THR 401 HA 0.10 0.14 0.63 -0.75 4.39 4.50 3djgX1 THR 401 HB 0.10 0.05 -0.11 -0.04 4.32 4.32 3djgX1 THR 401 HG23 0.22 -0.01 -0.17 -0.04 1.22 1.23 3djgX1 SER 402 H 0.15 0.37 0.23 -0.55 8.46 8.66 3djgX1 SER 402 HA 0.01 0.32 0.95 -0.75 4.49 5.03 3djgX1 SER 402 HB2 0.03 -0.03 -0.05 -0.04 3.95 3.86 3djgX1 SER 402 HB3 0.05 -0.01 0.10 -0.04 3.93 4.04 3djgX1 PHE 403 H -0.26 0.60 0.42 -0.55 8.34 8.54 3djgX1 PHE 403 HA 0.04 0.13 0.62 -0.75 4.62 4.66 3djgX1 PHE 403 HB2 0.05 0.04 0.07 -0.04 3.15 3.27 3djgX1 PHE 403 HB3 0.04 0.08 -0.09 -0.04 3.06 3.06 3djgX1 PHE 403 HD2 0.06 0.03 -0.44 -0.04 7.28 6.89 3djgX1 PHE 403 HE2 0.06 -0.07 -0.14 -0.04 7.38 7.19 3djgX1 PHE 403 HZ 0.06 -0.03 -0.03 -0.04 7.32 7.28 3djgX1 THR 404 H 0.23 0.22 0.14 -0.55 8.28 8.32 3djgX1 THR 404 HA 0.05 0.20 0.94 -0.75 4.39 4.83 3djgX1 THR 404 HB 0.13 -0.02 0.15 -0.04 4.32 4.54 3djgX1 THR 404 HG23 0.14 0.09 -0.05 -0.04 1.22 1.35 3djgX1 PRO 405 HA 0.42 0.05 0.30 -0.51 4.44 4.70 3djgX1 PRO 405 HB2 0.20 -0.04 0.03 -0.04 2.28 2.42 3djgX1 PRO 405 HB3 0.20 0.00 0.09 -0.04 2.02 2.28 3djgX1 PRO 405 HG2 0.15 -0.01 0.01 -0.04 2.03 2.14 3djgX1 PRO 405 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 3djgX1 PRO 405 HD2 0.28 0.25 0.19 -0.04 3.68 4.36 3djgX1 PRO 405 HD3 -0.05 0.17 0.21 -0.04 3.65 3.94 3djgX1 MET 406 H 0.18 0.12 0.13 -0.55 8.47 8.36 3djgX1 MET 406 HA 0.12 0.20 0.34 -0.75 4.52 4.43 3djgX1 MET 406 HB2 0.06 0.06 0.14 -0.04 2.15 2.37 3djgX1 MET 406 HB3 0.08 0.04 0.11 -0.04 2.03 2.22 3djgX1 MET 406 HG2 0.07 -0.09 0.01 -0.04 2.63 2.58 3djgX1 MET 406 HG3 0.07 0.04 -0.15 -0.04 2.56 2.47 3djgX1 MET 406 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 3djgX1 TYR 407 H 0.19 -0.03 -0.37 -0.55 8.29 7.54 3djgX1 TYR 407 HA 0.05 0.09 0.38 -0.75 4.56 4.33 3djgX1 TYR 407 HB2 -0.06 -0.05 0.04 -0.04 3.06 2.95 3djgX1 TYR 407 HB3 -0.19 -0.04 -0.04 -0.04 2.98 2.67 3djgX1 TYR 407 HD2 -0.63 -0.01 -0.14 -0.04 7.15 6.33 3djgX1 TYR 407 HE2 -0.22 0.03 -0.07 -0.04 6.85 6.55 3djgX1 HIS 408 H 0.17 0.54 -0.39 -0.55 8.41 8.19 3djgX1 HIS 408 HA -0.05 0.12 0.49 -0.75 4.63 4.44 3djgX1 HIS 408 HB2 0.12 0.11 0.04 -0.04 3.26 3.49 3djgX1 HIS 408 HB3 0.07 0.12 0.18 -0.04 3.20 3.53 3djgX1 HIS 408 HD2 0.16 0.06 0.06 -0.04 6.97 7.21 3djgX1 HIS 408 HE1 0.34 0.03 -0.21 -0.04 7.75 7.86 3djgX1 ALA 409 H 0.04 0.53 -0.36 -0.55 8.40 8.05 3djgX1 ALA 409 HA 0.04 0.04 0.41 -0.75 4.34 4.08 3djgX1 ALA 409 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 3djgX1 VAL 410 H -0.16 0.12 -0.39 -0.55 8.24 7.26 3djgX1 VAL 410 HA -0.12 0.20 0.89 -0.75 4.13 4.35 3djgX1 VAL 410 HB -0.29 0.06 0.15 -0.04 2.12 2.00 3djgX1 VAL 410 HG13 -0.12 -0.02 -0.14 -0.04 0.97 0.64 3djgX1 VAL 410 HG23 -0.73 0.00 -0.08 -0.04 0.95 0.10 3djgX1 THR 411 H -0.06 0.31 -0.20 -0.55 8.28 7.78 3djgX1 THR 411 HA -0.08 0.18 1.02 -0.75 4.39 4.75 3djgX1 THR 411 HB 0.13 -0.18 0.09 -0.04 4.32 4.32 3djgX1 THR 411 HG23 -0.08 -0.00 -0.05 -0.04 1.22 1.05 3djgX1 LYS 412 H 0.02 0.07 0.19 -0.55 8.42 8.15 3djgX1 LYS 412 HA -0.00 0.13 0.52 -0.75 4.32 4.21 3djgX1 LYS 412 HB2 0.02 -0.03 0.13 -0.04 1.87 1.96 3djgX1 LYS 412 HB3 0.00 0.00 0.03 -0.04 1.79 1.78 3djgX1 LYS 412 HG2 -0.01 0.02 0.01 -0.04 1.46 1.45 3djgX1 LYS 412 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 3djgX1 LYS 412 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 3djgX1 LYS 412 HD3 0.00 -0.01 0.02 -0.04 1.68 1.64 3djgX1 LYS 412 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 3djgX1 LYS 412 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 3djgX1 ARG 413 H 0.07 -0.03 -0.01 -0.55 8.46 7.95 3djgX1 ARG 413 HA -0.01 0.10 0.63 -0.75 4.34 4.31 3djgX1 ARG 413 HB2 0.07 0.01 0.06 -0.04 1.90 2.01 3djgX1 ARG 413 HB3 0.18 -0.06 0.02 -0.04 1.80 1.89 3djgX1 ARG 413 HG2 0.05 0.00 -0.17 -0.04 1.67 1.51 3djgX1 ARG 413 HG3 0.01 0.06 0.05 -0.04 1.67 1.75 3djgX1 ARG 413 HD2 0.10 0.03 -0.02 -0.04 3.22 3.29 3djgX1 ARG 413 HD3 0.12 0.02 -0.00 -0.04 3.22 3.31 3djgX1 LYS 414 H -0.10 0.24 0.18 -0.55 8.42 8.18 3djgX1 LYS 414 HA -0.75 0.14 0.78 -0.75 4.32 3.74 3djgX1 LYS 414 HB2 -0.10 -0.05 0.00 -0.04 1.87 1.68 3djgX1 LYS 414 HB3 -0.14 -0.01 0.01 -0.04 1.79 1.62 3djgX1 LYS 414 HG2 -0.06 0.08 -0.34 -0.04 1.46 1.09 3djgX1 LYS 414 HG3 -0.04 -0.06 -0.07 -0.04 1.46 1.25 3djgX1 LYS 414 HD2 -0.02 -0.12 -0.02 -0.04 1.69 1.49 3djgX1 LYS 414 HD3 -0.08 0.18 -0.10 -0.04 1.68 1.64 3djgX1 LYS 414 HE2 -0.01 0.09 -0.12 -0.04 2.99 2.91 3djgX1 LYS 414 HE3 -0.00 -0.15 -0.05 -0.04 2.99 2.75 3djgX1 THR 415 H -0.61 0.23 0.19 -0.55 8.28 7.53 3djgX1 THR 415 HA -0.04 0.18 0.48 -0.75 4.39 4.26 3djgX1 THR 415 HB 0.07 -0.01 0.17 -0.04 4.32 4.50 3djgX1 THR 415 HG23 0.08 0.02 -0.12 -0.04 1.22 1.16 3djgX1 LYS 416 H -0.01 0.15 0.16 -0.55 8.42 8.16 3djgX1 LYS 416 HA -0.06 0.25 0.94 -0.75 4.32 4.70 3djgX1 LYS 416 HB2 -0.03 0.01 -0.02 -0.04 1.87 1.79 3djgX1 LYS 416 HB3 -0.05 -0.05 -0.03 -0.04 1.79 1.63 3djgX1 LYS 416 HG2 -0.10 0.05 0.00 -0.04 1.46 1.37 3djgX1 LYS 416 HG3 -0.04 0.03 -0.06 -0.04 1.46 1.35 3djgX1 LYS 416 HD2 -0.03 -0.05 -0.09 -0.04 1.69 1.48 3djgX1 LYS 416 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 3djgX1 LYS 416 HE2 -0.01 0.04 -0.08 -0.04 2.99 2.90 3djgX1 LYS 416 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.87 3djgX1 CYS 417 H -0.35 0.76 0.43 -0.55 8.50 8.78 3djgX1 CYS 417 HA -0.18 0.34 0.99 -0.75 4.58 4.97 3djgX1 CYS 417 HB2 -0.37 -0.09 0.13 -0.04 2.97 2.60 3djgX1 CYS 417 HB3 -1.63 0.00 0.15 -0.04 2.97 1.45 3djgX1 VAL 418 H -0.09 0.53 0.31 -0.55 8.24 8.45 3djgX1 VAL 418 HA -0.03 0.32 1.16 -0.75 4.13 4.82 3djgX1 VAL 418 HB 0.00 0.01 0.03 -0.04 2.12 2.12 3djgX1 VAL 418 HG13 -0.03 -0.00 -0.07 -0.04 0.97 0.83 3djgX1 VAL 418 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.87 3djgX1 MET 419 H 0.06 0.65 0.37 -0.55 8.47 9.00 3djgX1 MET 419 HA 0.04 0.26 1.08 -0.75 4.52 5.15 3djgX1 MET 419 HB2 0.12 -0.02 0.00 -0.04 2.15 2.21 3djgX1 MET 419 HB3 0.03 0.03 -0.08 -0.04 2.03 1.98 3djgX1 MET 419 HG2 0.03 -0.01 -0.05 -0.04 2.63 2.56 3djgX1 MET 419 HG3 0.07 -0.00 -0.46 -0.04 2.56 2.13 3djgX1 MET 419 HE3 0.17 -0.01 -0.19 -0.04 2.10 2.03 3djgX1 LYS 420 H 0.05 0.70 0.41 -0.55 8.42 9.02 3djgX1 LYS 420 HA 0.05 0.32 1.09 -0.75 4.32 5.03 3djgX1 LYS 420 HB2 0.06 -0.03 -0.07 -0.04 1.87 1.80 3djgX1 LYS 420 HB3 0.14 -0.12 0.10 -0.04 1.79 1.87 3djgX1 LYS 420 HG2 0.08 0.12 -0.24 -0.04 1.46 1.38 3djgX1 LYS 420 HG3 0.04 0.07 -0.03 -0.04 1.46 1.50 3djgX1 LYS 420 HD2 0.06 -0.13 -0.06 -0.04 1.69 1.52 3djgX1 LYS 420 HD3 0.05 -0.01 -0.10 -0.04 1.68 1.59 3djgX1 LYS 420 HE2 0.01 0.13 -0.06 -0.04 2.99 3.02 3djgX1 LYS 420 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 3djgX1 MET 421 H 0.05 0.75 0.40 -0.55 8.47 9.12 3djgX1 MET 421 HA -0.08 0.24 1.05 -0.75 4.52 4.99 3djgX1 MET 421 HB2 -0.14 -0.00 0.04 -0.04 2.15 2.00 3djgX1 MET 421 HB3 0.01 -0.04 0.16 -0.04 2.03 2.12 3djgX1 MET 421 HG2 -0.12 0.01 -0.27 -0.04 2.63 2.21 3djgX1 MET 421 HG3 -0.32 0.02 0.03 -0.04 2.56 2.24 3djgX1 MET 421 HE3 -0.72 0.01 -0.00 -0.04 2.10 1.35 3djgX1 VAL 422 H -0.03 0.75 0.34 -0.55 8.24 8.75 3djgX1 VAL 422 HA 0.01 0.15 0.94 -0.75 4.13 4.48 3djgX1 VAL 422 HB 0.05 -0.02 0.11 -0.04 2.12 2.22 3djgX1 VAL 422 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 3djgX1 VAL 422 HG23 0.14 -0.03 -0.22 -0.04 0.95 0.80 3djgX1 CYS 423 H -0.02 0.78 0.41 -0.55 8.50 9.13 3djgX1 CYS 423 HA -0.07 0.29 1.00 -0.75 4.58 5.05 3djgX1 CYS 423 HB2 0.04 0.05 0.08 -0.04 2.97 3.10 3djgX1 CYS 423 HB3 -0.01 -0.04 -0.05 -0.04 2.97 2.82 3djgX1 ALA 424 H -0.16 0.54 0.28 -0.55 8.40 8.52 3djgX1 ALA 424 HA -0.23 0.36 1.15 -0.75 4.34 4.86 3djgX1 ALA 424 HB3 -0.85 -0.02 0.00 -0.04 1.41 0.50 3djgX1 ASN 425 H -0.14 0.70 0.33 -0.55 8.53 8.87 3djgX1 ASN 425 HA -0.05 0.09 0.42 -0.75 4.76 4.46 3djgX1 ASN 425 HB2 -0.09 0.12 -0.16 -0.04 2.88 2.71 3djgX1 ASN 425 HB3 -0.03 -0.14 0.20 -0.04 2.79 2.79 3djgX1 ASN 425 HD21 0.16 0.06 -0.02 -0.04 7.03 7.19 3djgX1 ASN 425 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.62 3djgX1 LYS 426 H -0.01 0.14 0.19 -0.55 8.42 8.18 3djgX1 LYS 426 HA -0.01 0.14 0.38 -0.75 4.32 4.07 3djgX1 LYS 426 HB2 -0.00 0.02 0.14 -0.04 1.87 1.99 3djgX1 LYS 426 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.86 3djgX1 LYS 426 HG2 0.00 0.02 -0.16 -0.04 1.46 1.29 3djgX1 LYS 426 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 3djgX1 LYS 426 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 3djgX1 LYS 426 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 3djgX1 LYS 426 HE2 0.00 0.02 0.02 -0.04 2.99 2.98 3djgX1 LYS 426 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3djgX1 GLU 427 H -0.01 0.04 -0.10 -0.55 8.60 7.98 3djgX1 GLU 427 HA -0.00 0.11 0.44 -0.75 4.29 4.08 3djgX1 GLU 427 HB2 -0.01 -0.01 -0.02 -0.04 2.09 2.00 3djgX1 GLU 427 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 3djgX1 GLU 427 HG2 0.00 0.05 0.02 -0.04 2.34 2.38 3djgX1 GLU 427 HG3 0.00 0.03 0.01 -0.04 2.34 2.35 3djgX1 GLU 428 H -0.03 0.38 -0.54 -0.55 8.60 7.85 3djgX1 GLU 428 HA -0.04 0.12 0.18 -0.75 4.29 3.79 3djgX1 GLU 428 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 3djgX1 GLU 428 HB3 0.02 -0.10 0.16 -0.04 1.99 2.03 3djgX1 GLU 428 HG2 0.03 0.04 -0.11 -0.04 2.34 2.26 3djgX1 GLU 428 HG3 0.02 0.15 -0.24 -0.04 2.34 2.23 3djgX1 LYS 429 H -0.06 0.24 0.03 -0.55 8.42 8.07 3djgX1 LYS 429 HA -0.02 0.14 0.64 -0.75 4.32 4.33 3djgX1 LYS 429 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.83 3djgX1 LYS 429 HB3 -0.10 -0.10 0.07 -0.04 1.79 1.61 3djgX1 LYS 429 HG2 -0.01 0.01 -0.35 -0.04 1.46 1.07 3djgX1 LYS 429 HG3 0.01 0.20 -0.10 -0.04 1.46 1.53 3djgX1 LYS 429 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3djgX1 LYS 429 HD3 0.01 -0.09 -0.06 -0.04 1.68 1.50 3djgX1 LYS 429 HE2 0.04 0.01 -0.07 -0.04 2.99 2.93 3djgX1 LYS 429 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 3djgX1 VAL 430 H -0.02 0.80 0.30 -0.55 8.24 8.77 3djgX1 VAL 430 HA -0.11 0.08 0.57 -0.75 4.13 3.91 3djgX1 VAL 430 HB -0.02 0.04 0.09 -0.04 2.12 2.19 3djgX1 VAL 430 HG13 -0.26 -0.03 -0.14 -0.04 0.97 0.51 3djgX1 VAL 430 HG23 -0.40 -0.02 -0.26 -0.04 0.95 0.24 3djgX1 VAL 431 H -0.05 0.59 0.45 -0.55 8.24 8.68 3djgX1 VAL 431 HA 0.02 0.22 0.83 -0.75 4.13 4.45 3djgX1 VAL 431 HB 0.10 -0.13 0.12 -0.04 2.12 2.17 3djgX1 VAL 431 HG13 -0.02 0.03 -0.17 -0.04 0.97 0.77 3djgX1 VAL 431 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.75 3djgX1 GLY 432 H -0.05 0.37 0.22 -0.55 8.43 8.42 3djgX1 GLY 432 HA2 -0.10 0.19 0.69 -0.51 4.01 4.28 3djgX1 GLY 432 HA3 -0.01 0.20 0.42 -0.51 4.01 4.12 3djgX1 ILE 433 H -0.35 0.68 0.33 -0.55 8.25 8.35 3djgX1 ILE 433 HA -0.24 0.31 0.88 -0.75 4.18 4.38 3djgX1 ILE 433 HB -0.12 -0.06 0.07 -0.04 1.89 1.74 3djgX1 ILE 433 HG12 -0.20 0.05 0.07 -0.04 1.49 1.36 3djgX1 ILE 433 HG13 -0.14 -0.04 -0.47 -0.04 1.21 0.51 3djgX1 ILE 433 HG23 -0.16 -0.00 -0.17 -0.04 0.93 0.55 3djgX1 ILE 433 HD13 0.05 0.00 -0.11 -0.04 0.88 0.78 3djgX1 HIS 434 H -0.07 0.66 0.35 -0.55 8.41 8.80 3djgX1 HIS 434 HA 0.01 0.21 1.05 -0.75 4.63 5.14 3djgX1 HIS 434 HB2 0.01 -0.04 0.13 -0.04 3.26 3.31 3djgX1 HIS 434 HB3 0.03 -0.07 0.05 -0.04 3.20 3.17 3djgX1 HIS 434 HD2 -0.01 0.04 -0.20 -0.04 6.97 6.76 3djgX1 HIS 434 HE1 -0.04 0.09 -0.44 -0.04 7.75 7.31 3djgX1 MET 435 H 0.07 0.63 0.44 -0.55 8.47 9.06 3djgX1 MET 435 HA 0.04 0.27 0.76 -0.75 4.52 4.82 3djgX1 MET 435 HB2 0.02 0.07 0.12 -0.04 2.15 2.32 3djgX1 MET 435 HB3 0.01 0.01 -0.01 -0.04 2.03 1.99 3djgX1 MET 435 HG2 0.00 0.06 -0.04 -0.04 2.63 2.61 3djgX1 MET 435 HG3 0.01 -0.09 -0.08 -0.04 2.56 2.37 3djgX1 MET 435 HE3 0.06 -0.03 -0.15 -0.04 2.10 1.95 3djgX1 GLN 436 H -0.01 0.62 0.39 -0.55 8.47 8.93 3djgX1 GLN 436 HA -0.01 0.25 0.72 -0.75 4.36 4.56 3djgX1 GLN 436 HB2 -0.02 -0.06 -0.00 -0.04 2.15 2.03 3djgX1 GLN 436 HB3 -0.02 -0.07 0.06 -0.04 2.02 1.95 3djgX1 GLN 436 HG2 -0.01 0.01 -0.24 -0.04 2.40 2.12 3djgX1 GLN 436 HG3 -0.02 0.17 -0.30 -0.04 2.39 2.20 3djgX1 GLN 436 HE21 -0.03 -0.10 -0.11 -0.04 6.97 6.69 3djgX1 GLN 436 HE22 -0.00 0.49 -0.19 -0.04 7.69 7.94 3djgX1 GLY 437 H 0.01 0.54 0.12 -0.55 8.43 8.56 3djgX1 GLY 437 HA2 0.00 0.22 0.52 -0.51 4.01 4.24 3djgX1 GLY 437 HA3 -0.03 0.08 0.58 -0.51 4.01 4.13 3djgX1 LEU 438 H 0.06 0.22 0.14 -0.55 8.37 8.23 3djgX1 LEU 438 HA 0.09 0.01 0.50 -0.75 4.35 4.20 3djgX1 LEU 438 HB2 0.06 -0.03 0.14 -0.04 1.64 1.77 3djgX1 LEU 438 HB3 0.02 0.04 0.00 -0.04 1.64 1.66 3djgX1 LEU 438 HG 0.10 0.01 0.08 -0.04 1.64 1.79 3djgX1 LEU 438 HD13 -0.13 0.02 -0.02 -0.04 0.93 0.76 3djgX1 LEU 438 HD23 0.06 0.01 0.03 -0.04 0.89 0.95 3djgX1 GLY 439 H 0.13 0.15 0.24 -0.55 8.43 8.41 3djgX1 GLY 439 HA2 0.11 0.04 0.37 -0.51 4.01 4.03 3djgX1 GLY 439 HA3 0.09 0.17 0.52 -0.51 4.01 4.28 3djgX1 CYS 440 H 0.07 0.60 -0.23 -0.55 8.50 8.39 3djgX1 CYS 440 HA 0.07 0.02 0.15 -0.75 4.58 4.07 3djgX1 CYS 440 HB2 0.01 0.22 -0.07 -0.04 2.97 3.09 3djgX1 CYS 440 HB3 0.01 -0.07 -0.16 -0.04 2.97 2.71 3djgX1 ASP 441 H 0.05 0.06 -0.41 -0.55 8.40 7.55 3djgX1 ASP 441 HA -0.16 0.09 0.32 -0.75 4.63 4.13 3djgX1 ASP 441 HB2 -0.05 0.03 -0.02 -0.04 2.71 2.63 3djgX1 ASP 441 HB3 -0.26 0.02 0.02 -0.04 2.70 2.44 3djgX1 GLU 442 H 0.07 0.32 -0.21 -0.55 8.60 8.24 3djgX1 GLU 442 HA 0.05 0.16 0.69 -0.75 4.29 4.44 3djgX1 GLU 442 HB2 0.07 0.06 0.05 -0.04 2.09 2.23 3djgX1 GLU 442 HB3 0.05 0.03 0.08 -0.04 1.99 2.11 3djgX1 GLU 442 HG2 0.11 -0.11 -0.12 -0.04 2.34 2.17 3djgX1 GLU 442 HG3 0.09 0.05 -0.02 -0.04 2.34 2.41 3djgX1 MET 443 H 0.07 0.19 -0.28 -0.55 8.47 7.91 3djgX1 MET 443 HA 0.09 0.11 0.39 -0.75 4.52 4.36 3djgX1 MET 443 HB2 0.11 0.12 -0.04 -0.04 2.15 2.29 3djgX1 MET 443 HB3 0.14 0.05 -0.08 -0.04 2.03 2.10 3djgX1 MET 443 HG2 0.41 0.02 -0.05 -0.04 2.63 2.97 3djgX1 MET 443 HG3 0.19 -0.03 -0.02 -0.04 2.56 2.65 3djgX1 MET 443 HE3 0.13 -0.02 -0.28 -0.04 2.10 1.88 3djgX1 LEU 444 H 0.07 0.23 -0.31 -0.55 8.37 7.82 3djgX1 LEU 444 HA 0.25 0.07 0.10 -0.75 4.35 4.02 3djgX1 LEU 444 HB2 0.05 0.07 -0.00 -0.04 1.64 1.71 3djgX1 LEU 444 HB3 0.03 0.05 -0.01 -0.04 1.64 1.68 3djgX1 LEU 444 HG 0.06 -0.02 -0.33 -0.04 1.64 1.31 3djgX1 LEU 444 HD13 0.06 -0.00 -0.22 -0.04 0.93 0.73 3djgX1 LEU 444 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 3djgX1 GLN 445 H 0.04 0.19 -0.21 -0.55 8.47 7.94 3djgX1 GLN 445 HA 0.03 0.04 0.22 -0.75 4.36 3.89 3djgX1 GLN 445 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 3djgX1 GLN 445 HB3 -0.00 0.05 0.01 -0.04 2.02 2.04 3djgX1 GLN 445 HG2 -0.00 0.04 -0.05 -0.04 2.40 2.34 3djgX1 GLN 445 HG3 -0.01 0.01 -0.18 -0.04 2.39 2.17 3djgX1 GLN 445 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 3djgX1 GLN 445 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 3djgX1 GLY 446 H -0.07 0.21 -0.25 -0.55 8.43 7.77 3djgX1 GLY 446 HA2 -0.09 0.09 0.47 -0.51 4.01 3.96 3djgX1 GLY 446 HA3 -0.21 0.09 0.29 -0.51 4.01 3.66 3djgX1 PHE 447 H -0.03 0.23 -0.16 -0.55 8.34 7.82 3djgX1 PHE 447 HA -0.04 0.07 0.50 -0.75 4.62 4.39 3djgX1 PHE 447 HB2 0.05 0.09 0.08 -0.04 3.15 3.31 3djgX1 PHE 447 HB3 0.14 -0.03 -0.02 -0.04 3.06 3.10 3djgX1 PHE 447 HD2 -0.06 0.05 -0.04 -0.04 7.28 7.20 3djgX1 PHE 447 HE2 -0.06 -0.00 -0.08 -0.04 7.38 7.20 3djgX1 PHE 447 HZ 0.03 0.05 -0.07 -0.04 7.32 7.29 3djgX1 ALA 448 H 0.11 0.48 -0.29 -0.55 8.40 8.16 3djgX1 ALA 448 HA 0.08 -0.00 0.41 -0.75 4.34 4.08 3djgX1 ALA 448 HB3 0.04 0.03 0.04 -0.04 1.41 1.49 3djgX1 VAL 449 H 0.01 0.39 -0.14 -0.55 8.24 7.95 3djgX1 VAL 449 HA 0.00 0.04 0.50 -0.75 4.13 3.91 3djgX1 VAL 449 HB -0.05 0.15 0.14 -0.04 2.12 2.33 3djgX1 VAL 449 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.80 3djgX1 VAL 449 HG23 -0.03 0.04 0.07 -0.04 0.95 0.99 3djgX1 ALA 450 H 0.01 0.38 -0.20 -0.55 8.40 8.04 3djgX1 ALA 450 HA 0.01 0.04 0.36 -0.75 4.34 3.99 3djgX1 ALA 450 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 3djgX1 VAL 451 H 0.13 0.60 -0.12 -0.55 8.24 8.30 3djgX1 VAL 451 HA 0.12 0.03 0.48 -0.75 4.13 4.00 3djgX1 VAL 451 HB 0.08 0.04 0.11 -0.04 2.12 2.31 3djgX1 VAL 451 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 3djgX1 VAL 451 HG23 0.14 0.01 -0.09 -0.04 0.95 0.98 3djgX1 LYS 452 H 0.04 0.57 -0.19 -0.55 8.42 8.29 3djgX1 LYS 452 HA 0.02 -0.01 0.39 -0.75 4.32 3.97 3djgX1 LYS 452 HB2 0.01 0.05 0.16 -0.04 1.87 2.05 3djgX1 LYS 452 HB3 0.01 0.11 0.17 -0.04 1.79 2.04 3djgX1 LYS 452 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.37 3djgX1 LYS 452 HG3 0.00 0.00 -0.05 -0.04 1.46 1.37 3djgX1 LYS 452 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 3djgX1 LYS 452 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 3djgX1 LYS 452 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 3djgX1 LYS 452 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 3djgX1 MET 453 H 0.03 0.35 -0.35 -0.55 8.47 7.96 3djgX1 MET 453 HA 0.01 0.05 0.50 -0.75 4.52 4.33 3djgX1 MET 453 HB2 0.02 0.08 0.09 -0.04 2.15 2.30 3djgX1 MET 453 HB3 0.01 -0.06 0.05 -0.04 2.03 1.99 3djgX1 MET 453 HG2 -0.00 -0.04 0.02 -0.04 2.63 2.56 3djgX1 MET 453 HG3 0.00 0.07 0.01 -0.04 2.56 2.60 3djgX1 MET 453 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 3djgX1 GLY 454 H 0.05 0.40 -0.44 -0.55 8.43 7.88 3djgX1 GLY 454 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 3djgX1 GLY 454 HA3 0.03 0.02 0.47 -0.51 4.01 4.03 3djgX1 ALA 455 H 0.10 0.33 0.11 -0.55 8.40 8.39 3djgX1 ALA 455 HA 0.09 0.02 0.38 -0.75 4.34 4.07 3djgX1 ALA 455 HB3 0.28 -0.00 -0.02 -0.04 1.41 1.62 3djgX1 THR 456 H 0.09 0.06 0.22 -0.55 8.28 8.11 3djgX1 THR 456 HA 0.01 0.18 1.02 -0.75 4.39 4.85 3djgX1 THR 456 HB 0.01 0.31 0.06 -0.04 4.32 4.66 3djgX1 THR 456 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 3djgX1 LYS 457 H -0.03 0.63 0.28 -0.55 8.42 8.75 3djgX1 LYS 457 HA -0.16 0.03 0.32 -0.75 4.32 3.77 3djgX1 LYS 457 HB2 -0.14 0.02 0.10 -0.04 1.87 1.80 3djgX1 LYS 457 HB3 -0.06 0.06 0.18 -0.04 1.79 1.92 3djgX1 LYS 457 HG2 -0.26 0.03 -0.06 -0.04 1.46 1.14 3djgX1 LYS 457 HG3 -0.16 -0.03 -0.13 -0.04 1.46 1.10 3djgX1 LYS 457 HD2 -0.34 -0.02 0.01 -0.04 1.69 1.29 3djgX1 LYS 457 HD3 -0.46 -0.03 -0.05 -0.04 1.68 1.10 3djgX1 LYS 457 HE2 -0.67 -0.08 -0.12 -0.04 2.99 2.08 3djgX1 LYS 457 HE3 -2.00 -0.04 -0.13 -0.04 2.99 0.78 3djgX1 ALA 458 H 0.01 0.17 -0.11 -0.55 8.40 7.93 3djgX1 ALA 458 HA 0.01 0.10 0.44 -0.75 4.34 4.14 3djgX1 ALA 458 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3djgX1 ASP 459 H 0.10 0.13 -0.32 -0.55 8.40 7.76 3djgX1 ASP 459 HA 0.04 0.07 0.39 -0.75 4.63 4.38 3djgX1 ASP 459 HB2 0.19 0.19 0.17 -0.04 2.71 3.21 3djgX1 ASP 459 HB3 0.06 0.02 0.00 -0.04 2.70 2.74 3djgX1 PHE 460 H 0.39 0.28 -0.21 -0.55 8.34 8.25 3djgX1 PHE 460 HA 0.05 0.00 0.42 -0.75 4.62 4.34 3djgX1 PHE 460 HB2 -0.03 0.10 0.19 -0.04 3.15 3.37 3djgX1 PHE 460 HB3 -0.00 0.06 0.02 -0.04 3.06 3.10 3djgX1 PHE 460 HD2 0.02 0.14 -0.08 -0.04 7.28 7.32 3djgX1 PHE 460 HE2 -0.09 -0.05 -0.11 -0.04 7.38 7.09 3djgX1 PHE 460 HZ 0.13 -0.03 -0.07 -0.04 7.32 7.31 3djgX1 ASP 461 H 0.12 0.49 0.00 -0.55 8.40 8.46 3djgX1 ASP 461 HA 0.05 0.27 0.36 -0.75 4.63 4.55 3djgX1 ASP 461 HB2 0.01 -0.04 0.09 -0.04 2.71 2.73 3djgX1 ASP 461 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.64 3djgX1 ASN 462 H 0.04 0.37 -0.40 -0.55 8.53 8.00 3djgX1 ASN 462 HA 0.01 0.10 0.72 -0.75 4.76 4.84 3djgX1 ASN 462 HB2 0.01 0.11 0.07 -0.04 2.88 3.04 3djgX1 ASN 462 HB3 0.00 -0.09 0.14 -0.04 2.79 2.80 3djgX1 ASN 462 HD21 0.01 -0.09 -0.03 -0.04 7.03 6.87 3djgX1 ASN 462 HD22 0.02 0.09 -0.05 -0.04 7.74 7.76 3djgX1 THR 463 H 0.01 0.45 -0.39 -0.55 8.28 7.81 3djgX1 THR 463 HA -0.02 0.02 0.83 -0.75 4.39 4.46 3djgX1 THR 463 HB -0.03 0.10 0.12 -0.04 4.32 4.47 3djgX1 THR 463 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.04 3djgX1 VAL 464 H -0.02 0.06 0.09 -0.55 8.24 7.82 3djgX1 VAL 464 HA -0.00 0.08 0.38 -0.75 4.13 3.83 3djgX1 VAL 464 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 3djgX1 VAL 464 HG13 -0.00 0.04 -0.04 -0.04 0.97 0.92 3djgX1 VAL 464 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 3djgX1 ALA 465 H 0.00 0.09 0.14 -0.55 8.40 8.08 3djgX1 ALA 465 HA 0.03 0.07 0.47 -0.75 4.34 4.16 3djgX1 ALA 465 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 3djgX1 ILE 466 H 0.05 0.09 0.09 -0.55 8.25 7.93 3djgX1 ILE 466 HA 0.05 0.22 0.79 -0.75 4.18 4.48 3djgX1 ILE 466 HB 0.04 -0.13 0.07 -0.04 1.89 1.82 3djgX1 ILE 466 HG12 0.01 0.05 -0.05 -0.04 1.49 1.45 3djgX1 ILE 466 HG13 0.01 0.09 -0.31 -0.04 1.21 0.96 3djgX1 ILE 466 HG23 0.02 0.01 -0.23 -0.04 0.93 0.69 3djgX1 ILE 466 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 3djgX1 HIS 467 H 0.11 0.31 0.05 -0.55 8.41 8.34 3djgX1 HIS 467 HA 0.01 -0.06 0.78 -0.75 4.63 4.60 3djgX1 HIS 467 HB2 -0.00 0.00 -0.18 -0.04 3.26 3.04 3djgX1 HIS 467 HB3 0.00 0.05 -0.02 -0.04 3.20 3.20 3djgX1 HIS 467 HD2 0.00 0.02 -0.12 -0.04 6.97 6.82 3djgX1 HIS 467 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 3djgX1 PRO 468 HA -0.47 0.02 0.43 -0.51 4.44 3.91 3djgX1 PRO 468 HB2 -0.20 -0.01 0.02 -0.04 2.28 2.04 3djgX1 PRO 468 HB3 -0.69 0.05 0.08 -0.04 2.02 1.42 3djgX1 PRO 468 HG2 -0.15 0.03 0.11 -0.04 2.03 1.98 3djgX1 PRO 468 HG3 -0.32 0.06 0.04 -0.04 2.03 1.77 3djgX1 PRO 468 HD2 -0.11 0.06 0.32 -0.04 3.68 3.91 3djgX1 PRO 468 HD3 -0.14 0.18 0.19 -0.04 3.65 3.84 3djgX1 THR 469 H 0.01 0.27 0.25 -0.55 8.28 8.26 3djgX1 THR 469 HA 0.03 0.20 0.56 -0.75 4.39 4.42 3djgX1 THR 469 HB 0.07 -0.19 0.15 -0.04 4.32 4.31 3djgX1 THR 469 HG23 0.02 0.03 -0.27 -0.04 1.22 0.96 3djgX1 SER 470 H 0.11 0.20 0.12 -0.55 8.46 8.34 3djgX1 SER 470 HA 0.17 0.17 0.75 -0.75 4.49 4.83 3djgX1 SER 470 HB2 0.18 0.03 0.09 -0.04 3.95 4.20 3djgX1 SER 470 HB3 0.32 0.03 -0.05 -0.04 3.93 4.19 3djgX1 SER 471 H 0.12 0.10 -0.04 -0.55 8.46 8.10 3djgX1 SER 471 HA 0.19 0.07 0.15 -0.75 4.49 4.15 3djgX1 SER 471 HB2 0.28 0.07 -0.00 -0.04 3.95 4.26 3djgX1 SER 471 HB3 0.17 -0.01 0.04 -0.04 3.93 4.09 3djgX1 GLU 472 H 0.09 0.10 -0.44 -0.55 8.60 7.80 3djgX1 GLU 472 HA 0.11 0.10 0.40 -0.75 4.29 4.14 3djgX1 GLU 472 HB2 0.06 0.01 0.00 -0.04 2.09 2.12 3djgX1 GLU 472 HB3 0.08 0.19 0.10 -0.04 1.99 2.32 3djgX1 GLU 472 HG2 0.05 0.11 -0.05 -0.04 2.34 2.42 3djgX1 GLU 472 HG3 0.02 0.03 -0.33 -0.04 2.34 2.01 3djgX1 GLU 473 H 0.04 0.41 -0.47 -0.55 8.60 8.03 3djgX1 GLU 473 HA -0.03 0.10 0.42 -0.75 4.29 4.03 3djgX1 GLU 473 HB2 0.09 0.03 -0.07 -0.04 2.09 2.10 3djgX1 GLU 473 HB3 -0.02 -0.03 -0.08 -0.04 1.99 1.82 3djgX1 GLU 473 HG2 -0.25 0.06 0.03 -0.04 2.34 2.13 3djgX1 GLU 473 HG3 -0.96 -0.05 -0.04 -0.04 2.34 1.25 3djgX1 LEU 474 H 0.07 0.33 -0.26 -0.55 8.37 7.96 3djgX1 LEU 474 HA -0.01 0.07 0.53 -0.75 4.35 4.19 3djgX1 LEU 474 HB2 -0.13 0.13 0.05 -0.04 1.64 1.65 3djgX1 LEU 474 HB3 -0.17 0.02 -0.01 -0.04 1.64 1.44 3djgX1 LEU 474 HG -0.11 -0.04 -0.08 -0.04 1.64 1.36 3djgX1 LEU 474 HD13 -0.76 -0.01 -0.08 -0.04 0.93 0.04 3djgX1 LEU 474 HD23 -0.13 -0.00 -0.09 -0.04 0.89 0.62 3djgX1 VAL 475 H 0.10 0.36 -0.50 -0.55 8.24 7.65 3djgX1 VAL 475 HA 0.21 0.13 0.68 -0.75 4.13 4.39 3djgX1 VAL 475 HB 0.09 0.33 0.10 -0.04 2.12 2.60 3djgX1 VAL 475 HG13 0.18 -0.06 -0.15 -0.04 0.97 0.90 3djgX1 VAL 475 HG23 0.07 -0.02 -0.11 -0.04 0.95 0.85 3djgX1 THR 476 H 0.03 0.19 -0.35 -0.55 8.28 7.60 3djgX1 THR 476 HA -0.01 0.30 0.89 -0.75 4.39 4.82 3djgX1 THR 476 HB -0.02 -0.05 0.14 -0.04 4.32 4.36 3djgX1 THR 476 HG23 0.00 0.00 -0.17 -0.04 1.22 1.01 3djgX1 LEU 477 H -0.04 0.12 -0.28 -0.55 8.37 7.62 3djgX1 LEU 477 HA -0.00 0.01 0.51 -0.75 4.35 4.11 3djgX1 LEU 477 HB2 -0.18 0.05 -0.03 -0.04 1.64 1.44 3djgX1 LEU 477 HB3 -0.04 -0.10 -0.10 -0.04 1.64 1.37 3djgX1 LEU 477 HG -0.02 0.18 -0.04 -0.04 1.64 1.73 3djgX1 LEU 477 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 3djgX1 LEU 477 HD23 0.05 -0.03 -0.23 -0.04 0.89 0.64 3djgX1 ARG 478 H 0.05 0.08 0.07 -0.55 8.46 8.10 3djgX1 ARG 478 HA -0.01 0.24 0.54 -0.75 4.34 4.35 3djgX1 ARG 478 HB2 0.04 -0.02 0.06 -0.04 1.90 1.93 3djgX1 ARG 478 HB3 0.04 -0.01 0.05 -0.04 1.80 1.84 3djgX1 ARG 478 HG2 -0.02 0.16 -0.25 -0.04 1.67 1.52 3djgX1 ARG 478 HG3 -0.01 0.12 -0.33 -0.04 1.67 1.42 3djgX1 ARG 478 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.13 3djgX1 ARG 478 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12