USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 44:sc= 0.0388 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.177 K(o=-0.18,f=-2.2!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0194 X(o=-0.019,f=-0.09) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -8.22! C(o=-8.2!,f=-13!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 46 THR OG1 : rot -60:sc= 0.786 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA GLY A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C GLY A 1 1.455 0.968 -2.257 1.00 0.00 C ATOM 4 O GLY A 1 1.874 2.120 -2.354 1.00 0.00 O ATOM 0 H1 GLY A 1 1.764 -0.664 0.669 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.330 0.957 0.408 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.344 -0.292 -0.184 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.108 0.282 -1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.090 -1.007 -1.663 1.00 0.00 H new ATOM 8 N SER A 2 0.469 0.463 -2.983 1.00 0.00 N ATOM 9 CA SER A 2 -0.211 1.268 -3.984 1.00 0.00 C ATOM 10 C SER A 2 -1.424 1.962 -3.360 1.00 0.00 C ATOM 11 O SER A 2 -2.407 1.309 -3.012 1.00 0.00 O ATOM 12 CB SER A 2 -0.644 0.414 -5.177 1.00 0.00 C ATOM 13 OG SER A 2 -1.200 -0.832 -4.768 1.00 0.00 O ATOM 0 H SER A 2 0.124 -0.493 -2.898 1.00 0.00 H new ATOM 0 HA SER A 2 0.486 2.023 -4.347 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.378 0.962 -5.768 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.214 0.233 -5.824 1.00 0.00 H new ATOM 0 HG SER A 2 -1.813 -0.686 -4.018 1.00 0.00 H new ATOM 19 N SER A 3 -1.316 3.277 -3.238 1.00 0.00 N ATOM 20 CA SER A 3 -2.391 4.067 -2.663 1.00 0.00 C ATOM 21 C SER A 3 -1.937 5.516 -2.481 1.00 0.00 C ATOM 22 O SER A 3 -0.837 5.769 -1.991 1.00 0.00 O ATOM 23 CB SER A 3 -2.849 3.482 -1.326 1.00 0.00 C ATOM 24 OG SER A 3 -4.237 3.159 -1.331 1.00 0.00 O ATOM 0 H SER A 3 -0.500 3.815 -3.528 1.00 0.00 H new ATOM 0 HA SER A 3 -3.238 4.043 -3.349 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.269 2.586 -1.105 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.646 4.197 -0.529 1.00 0.00 H new ATOM 0 HG SER A 3 -4.489 2.787 -0.460 1.00 0.00 H new ATOM 30 N ARG A 4 -2.806 6.431 -2.886 1.00 0.00 N ATOM 31 CA ARG A 4 -2.508 7.848 -2.774 1.00 0.00 C ATOM 32 C ARG A 4 -2.852 8.354 -1.371 1.00 0.00 C ATOM 33 O ARG A 4 -3.514 9.380 -1.222 1.00 0.00 O ATOM 34 CB ARG A 4 -3.292 8.660 -3.807 1.00 0.00 C ATOM 35 CG ARG A 4 -4.799 8.503 -3.599 1.00 0.00 C ATOM 36 CD ARG A 4 -5.530 9.820 -3.867 1.00 0.00 C ATOM 37 NE ARG A 4 -6.981 9.571 -4.024 1.00 0.00 N ATOM 38 CZ ARG A 4 -7.565 9.207 -5.185 1.00 0.00 C ATOM 39 NH1 ARG A 4 -6.826 9.046 -6.303 1.00 0.00 N ATOM 40 NH2 ARG A 4 -8.870 9.011 -5.211 1.00 0.00 N ATOM 0 H ARG A 4 -3.717 6.218 -3.292 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.442 7.977 -2.960 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.019 9.712 -3.731 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.024 8.333 -4.812 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.183 7.728 -4.263 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.997 8.174 -2.579 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.359 10.514 -3.044 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.134 10.289 -4.768 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.577 9.681 -3.203 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.818 9.200 -6.275 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.276 8.771 -7.176 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.421 9.135 -4.362 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.327 8.736 -6.080 1.00 0.00 H new ATOM 53 N CYS A 5 -2.386 7.610 -0.378 1.00 0.00 N ATOM 54 CA CYS A 5 -2.636 7.970 1.007 1.00 0.00 C ATOM 55 C CYS A 5 -2.005 6.902 1.902 1.00 0.00 C ATOM 56 O CYS A 5 -2.709 6.071 2.474 1.00 0.00 O ATOM 57 CB CYS A 5 -4.131 8.139 1.287 1.00 0.00 C ATOM 58 SG CYS A 5 -4.563 8.342 3.053 1.00 0.00 S ATOM 0 H CYS A 5 -1.837 6.760 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.182 8.937 1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.493 9.007 0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.660 7.270 0.896 1.00 0.00 H new ATOM 63 N PRO A 6 -0.650 6.960 1.998 1.00 0.00 N ATOM 64 CA PRO A 6 0.084 6.008 2.814 1.00 0.00 C ATOM 65 C PRO A 6 -0.070 6.327 4.303 1.00 0.00 C ATOM 66 O PRO A 6 -0.664 7.342 4.665 1.00 0.00 O ATOM 67 CB PRO A 6 1.523 6.102 2.332 1.00 0.00 C ATOM 68 CG PRO A 6 1.628 7.426 1.593 1.00 0.00 C ATOM 69 CD PRO A 6 0.217 7.930 1.336 1.00 0.00 C ATOM 0 HA PRO A 6 -0.291 4.990 2.710 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.219 6.066 3.170 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.771 5.268 1.676 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.190 8.149 2.184 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.164 7.297 0.653 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.074 8.931 1.743 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.005 7.986 0.268 1.00 0.00 H new ATOM 77 N PRO A 7 0.490 5.420 5.147 1.00 0.00 N ATOM 78 CA PRO A 7 0.421 5.595 6.587 1.00 0.00 C ATOM 79 C PRO A 7 1.392 6.680 7.055 1.00 0.00 C ATOM 80 O PRO A 7 2.501 6.792 6.534 1.00 0.00 O ATOM 81 CB PRO A 7 0.737 4.226 7.166 1.00 0.00 C ATOM 82 CG PRO A 7 1.424 3.451 6.053 1.00 0.00 C ATOM 83 CD PRO A 7 1.201 4.207 4.753 1.00 0.00 C ATOM 0 HA PRO A 7 -0.558 5.938 6.922 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.384 4.311 8.039 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.172 3.720 7.491 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.490 3.351 6.259 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.017 2.442 5.983 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.147 4.443 4.265 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.617 3.617 4.047 1.00 0.00 H new ATOM 91 N GLY A 8 0.941 7.453 8.032 1.00 0.00 N ATOM 92 CA GLY A 8 1.757 8.526 8.575 1.00 0.00 C ATOM 93 C GLY A 8 1.004 9.286 9.669 1.00 0.00 C ATOM 94 O GLY A 8 0.441 10.350 9.415 1.00 0.00 O ATOM 0 H GLY A 8 0.021 7.358 8.462 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.681 8.115 8.982 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.038 9.213 7.777 1.00 0.00 H new ATOM 98 N GLN A 9 1.019 8.711 10.863 1.00 0.00 N ATOM 99 CA GLN A 9 0.345 9.321 11.996 1.00 0.00 C ATOM 100 C GLN A 9 1.329 9.530 13.149 1.00 0.00 C ATOM 101 O GLN A 9 0.936 9.519 14.315 1.00 0.00 O ATOM 102 CB GLN A 9 -0.851 8.478 12.442 1.00 0.00 C ATOM 103 CG GLN A 9 -1.915 9.348 13.114 1.00 0.00 C ATOM 104 CD GLN A 9 -2.685 8.554 14.171 1.00 0.00 C ATOM 105 OE1 GLN A 9 -2.408 7.397 14.439 1.00 0.00 O ATOM 106 NE2 GLN A 9 -3.666 9.239 14.753 1.00 0.00 N ATOM 0 H GLN A 9 1.488 7.829 11.070 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.035 10.295 11.687 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.283 7.969 11.580 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.518 7.705 13.134 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.442 10.214 13.577 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.608 9.727 12.363 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.844 10.206 14.481 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.240 8.797 15.471 1.00 0.00 H new ATOM 115 N PHE A 10 2.589 9.715 12.784 1.00 0.00 N ATOM 116 CA PHE A 10 3.632 9.926 13.773 1.00 0.00 C ATOM 117 C PHE A 10 3.407 11.232 14.537 1.00 0.00 C ATOM 118 O PHE A 10 2.278 11.710 14.638 1.00 0.00 O ATOM 119 CB PHE A 10 4.957 10.014 13.014 1.00 0.00 C ATOM 120 CG PHE A 10 5.032 11.179 12.025 1.00 0.00 C ATOM 121 CD1 PHE A 10 3.911 11.890 11.727 1.00 0.00 C ATOM 122 CD2 PHE A 10 6.218 11.504 11.445 1.00 0.00 C ATOM 123 CE1 PHE A 10 3.980 12.972 10.809 1.00 0.00 C ATOM 124 CE2 PHE A 10 6.287 12.586 10.527 1.00 0.00 C ATOM 125 CZ PHE A 10 5.166 13.297 10.229 1.00 0.00 C ATOM 0 H PHE A 10 2.911 9.723 11.816 1.00 0.00 H new ATOM 0 HA PHE A 10 3.631 9.110 14.495 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.770 10.109 13.733 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.117 9.081 12.473 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.969 11.632 12.188 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.108 10.940 11.682 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.090 13.536 10.572 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.229 12.844 10.066 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.218 14.120 9.531 1.00 0.00 H new ATOM 135 N ARG A 11 4.500 11.773 15.055 1.00 0.00 N ATOM 136 CA ARG A 11 4.436 13.015 15.807 1.00 0.00 C ATOM 137 C ARG A 11 5.191 14.122 15.068 1.00 0.00 C ATOM 138 O ARG A 11 5.531 15.147 15.657 1.00 0.00 O ATOM 139 CB ARG A 11 5.036 12.844 17.204 1.00 0.00 C ATOM 140 CG ARG A 11 4.032 13.253 18.285 1.00 0.00 C ATOM 141 CD ARG A 11 4.316 14.670 18.788 1.00 0.00 C ATOM 142 NE ARG A 11 3.989 14.770 20.228 1.00 0.00 N ATOM 143 CZ ARG A 11 4.806 14.358 21.221 1.00 0.00 C ATOM 144 NH1 ARG A 11 6.008 13.813 20.937 1.00 0.00 N ATOM 145 NH2 ARG A 11 4.412 14.495 22.473 1.00 0.00 N ATOM 0 H ARG A 11 5.435 11.374 14.969 1.00 0.00 H new ATOM 0 HA ARG A 11 3.386 13.289 15.906 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.332 11.806 17.352 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.938 13.449 17.293 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.020 13.201 17.885 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.082 12.551 19.117 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.365 14.919 18.627 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.726 15.391 18.222 1.00 0.00 H new ATOM 0 HE ARG A 11 3.090 15.176 20.487 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.305 13.710 19.967 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.619 13.504 21.693 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.502 14.907 22.679 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.017 14.189 23.235 1.00 0.00 H new ATOM 158 N CYS A 12 5.431 13.878 13.788 1.00 0.00 N ATOM 159 CA CYS A 12 6.139 14.841 12.962 1.00 0.00 C ATOM 160 C CYS A 12 7.625 14.781 13.321 1.00 0.00 C ATOM 161 O CYS A 12 8.232 15.802 13.640 1.00 0.00 O ATOM 162 CB CYS A 12 5.569 16.252 13.125 1.00 0.00 C ATOM 163 SG CYS A 12 6.112 17.450 11.852 1.00 0.00 S ATOM 0 H CYS A 12 5.148 13.027 13.303 1.00 0.00 H new ATOM 0 HA CYS A 12 6.010 14.587 11.910 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.481 16.193 13.108 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.853 16.632 14.106 1.00 0.00 H new ATOM 168 N SER A 13 8.168 13.574 13.256 1.00 0.00 N ATOM 169 CA SER A 13 9.572 13.368 13.570 1.00 0.00 C ATOM 170 C SER A 13 10.180 12.350 12.603 1.00 0.00 C ATOM 171 O SER A 13 11.305 11.895 12.802 1.00 0.00 O ATOM 172 CB SER A 13 9.749 12.898 15.015 1.00 0.00 C ATOM 173 OG SER A 13 8.782 11.917 15.381 1.00 0.00 O ATOM 0 H SER A 13 7.662 12.729 12.991 1.00 0.00 H new ATOM 0 HA SER A 13 10.091 14.320 13.459 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.750 12.485 15.142 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.670 13.753 15.686 1.00 0.00 H new ATOM 0 HG SER A 13 8.930 11.642 16.310 1.00 0.00 H new ATOM 179 N GLU A 14 9.409 12.024 11.576 1.00 0.00 N ATOM 180 CA GLU A 14 9.858 11.069 10.577 1.00 0.00 C ATOM 181 C GLU A 14 8.746 10.802 9.560 1.00 0.00 C ATOM 182 O GLU A 14 7.713 10.228 9.901 1.00 0.00 O ATOM 183 CB GLU A 14 10.325 9.768 11.233 1.00 0.00 C ATOM 184 CG GLU A 14 9.337 9.310 12.307 1.00 0.00 C ATOM 185 CD GLU A 14 9.932 8.184 13.155 1.00 0.00 C ATOM 186 OE1 GLU A 14 10.652 7.324 12.626 1.00 0.00 O ATOM 187 OE2 GLU A 14 9.623 8.222 14.407 1.00 0.00 O ATOM 0 H GLU A 14 8.476 12.404 11.414 1.00 0.00 H new ATOM 0 HA GLU A 14 10.710 11.498 10.050 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.429 8.992 10.475 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.309 9.914 11.678 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.074 10.152 12.947 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.415 8.968 11.836 1.00 0.00 H new ATOM 195 N PRO A 15 9.002 11.243 8.300 1.00 0.00 N ATOM 196 CA PRO A 15 8.035 11.057 7.231 1.00 0.00 C ATOM 197 C PRO A 15 8.015 9.603 6.756 1.00 0.00 C ATOM 198 O PRO A 15 8.972 9.134 6.141 1.00 0.00 O ATOM 199 CB PRO A 15 8.458 12.032 6.144 1.00 0.00 C ATOM 200 CG PRO A 15 9.904 12.391 6.445 1.00 0.00 C ATOM 201 CD PRO A 15 10.214 11.927 7.859 1.00 0.00 C ATOM 0 HA PRO A 15 7.012 11.256 7.550 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.365 11.580 5.156 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.826 12.920 6.149 1.00 0.00 H new ATOM 0 HG2 PRO A 15 10.573 11.912 5.730 1.00 0.00 H new ATOM 0 HG3 PRO A 15 10.057 13.466 6.354 1.00 0.00 H new ATOM 0 HD2 PRO A 15 11.074 11.258 7.876 1.00 0.00 H new ATOM 0 HD3 PRO A 15 10.452 12.769 8.509 1.00 0.00 H new ATOM 209 N PRO A 16 6.885 8.912 7.066 1.00 0.00 N ATOM 210 CA PRO A 16 6.729 7.521 6.678 1.00 0.00 C ATOM 211 C PRO A 16 6.433 7.400 5.181 1.00 0.00 C ATOM 212 O PRO A 16 7.110 6.660 4.469 1.00 0.00 O ATOM 213 CB PRO A 16 5.601 6.994 7.550 1.00 0.00 C ATOM 214 CG PRO A 16 4.861 8.219 8.060 1.00 0.00 C ATOM 215 CD PRO A 16 5.732 9.435 7.793 1.00 0.00 C ATOM 0 HA PRO A 16 7.637 6.938 6.828 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.936 6.346 6.979 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.991 6.401 8.377 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.899 8.321 7.557 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.655 8.124 9.126 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.199 10.183 7.205 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.035 9.917 8.723 1.00 0.00 H new ATOM 223 N GLY A 17 5.421 8.138 4.749 1.00 0.00 N ATOM 224 CA GLY A 17 5.028 8.122 3.350 1.00 0.00 C ATOM 225 C GLY A 17 4.698 9.533 2.858 1.00 0.00 C ATOM 226 O GLY A 17 3.580 9.794 2.415 1.00 0.00 O ATOM 0 H GLY A 17 4.862 8.750 5.343 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.833 7.702 2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.161 7.475 3.219 1.00 0.00 H new ATOM 230 N ALA A 18 5.690 10.405 2.951 1.00 0.00 N ATOM 231 CA ALA A 18 5.520 11.782 2.521 1.00 0.00 C ATOM 232 C ALA A 18 4.671 11.813 1.248 1.00 0.00 C ATOM 233 O ALA A 18 5.062 11.255 0.224 1.00 0.00 O ATOM 234 CB ALA A 18 6.892 12.429 2.322 1.00 0.00 C ATOM 0 H ALA A 18 6.616 10.185 3.318 1.00 0.00 H new ATOM 0 HA ALA A 18 4.995 12.359 3.282 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.764 13.462 1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.444 12.408 3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.447 11.878 1.563 1.00 0.00 H new ATOM 240 N HIS A 19 3.525 12.470 1.354 1.00 0.00 N ATOM 241 CA HIS A 19 2.618 12.580 0.225 1.00 0.00 C ATOM 242 C HIS A 19 1.379 13.376 0.638 1.00 0.00 C ATOM 243 O HIS A 19 0.369 12.797 1.035 1.00 0.00 O ATOM 244 CB HIS A 19 2.276 11.198 -0.335 1.00 0.00 C ATOM 245 CG HIS A 19 2.750 10.974 -1.751 1.00 0.00 C ATOM 246 ND1 HIS A 19 2.344 11.766 -2.811 1.00 0.00 N ATOM 247 CD2 HIS A 19 3.598 10.041 -2.270 1.00 0.00 C ATOM 248 CE1 HIS A 19 2.928 11.320 -3.914 1.00 0.00 C ATOM 249 NE2 HIS A 19 3.704 10.250 -3.576 1.00 0.00 N ATOM 0 H HIS A 19 3.204 12.932 2.205 1.00 0.00 H new ATOM 0 HA HIS A 19 3.104 13.125 -0.584 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.717 10.437 0.309 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.195 11.060 -0.298 1.00 0.00 H new ATOM 0 HD2 HIS A 19 4.099 9.263 -1.712 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.810 11.731 -4.906 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.272 9.701 -4.221 1.00 0.00 H new ATOM 257 N GLY A 20 1.496 14.691 0.530 1.00 0.00 N ATOM 258 CA GLY A 20 0.398 15.573 0.887 1.00 0.00 C ATOM 259 C GLY A 20 -0.941 14.996 0.423 1.00 0.00 C ATOM 260 O GLY A 20 -1.985 15.303 0.996 1.00 0.00 O ATOM 0 H GLY A 20 2.335 15.168 0.200 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.381 15.719 1.967 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.552 16.553 0.435 1.00 0.00 H new ATOM 264 N GLU A 21 -0.867 14.169 -0.610 1.00 0.00 N ATOM 265 CA GLU A 21 -2.060 13.547 -1.157 1.00 0.00 C ATOM 266 C GLU A 21 -3.007 13.132 -0.029 1.00 0.00 C ATOM 267 O GLU A 21 -4.222 13.085 -0.219 1.00 0.00 O ATOM 268 CB GLU A 21 -1.699 12.349 -2.038 1.00 0.00 C ATOM 269 CG GLU A 21 -2.536 12.338 -3.318 1.00 0.00 C ATOM 270 CD GLU A 21 -2.407 13.665 -4.069 1.00 0.00 C ATOM 271 OE1 GLU A 21 -1.285 14.105 -4.361 1.00 0.00 O ATOM 272 OE2 GLU A 21 -3.525 14.243 -4.351 1.00 0.00 O ATOM 0 H GLU A 21 0.001 13.916 -1.082 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.571 14.277 -1.785 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.640 12.386 -2.292 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.862 11.424 -1.485 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.213 11.519 -3.961 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.582 12.156 -3.071 1.00 0.00 H new ATOM 280 N CYS A 22 -2.416 12.842 1.121 1.00 0.00 N ATOM 281 CA CYS A 22 -3.192 12.433 2.279 1.00 0.00 C ATOM 282 C CYS A 22 -2.623 13.139 3.512 1.00 0.00 C ATOM 283 O CYS A 22 -3.274 14.009 4.088 1.00 0.00 O ATOM 284 CB CYS A 22 -3.200 10.912 2.446 1.00 0.00 C ATOM 285 SG CYS A 22 -4.456 10.275 3.615 1.00 0.00 S ATOM 0 H CYS A 22 -1.409 12.882 1.275 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.234 12.724 2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.366 10.454 1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.214 10.592 2.784 1.00 0.00 H new ATOM 290 N TYR A 23 -1.416 12.737 3.879 1.00 0.00 N ATOM 291 CA TYR A 23 -0.752 13.321 5.033 1.00 0.00 C ATOM 292 C TYR A 23 0.183 14.456 4.612 1.00 0.00 C ATOM 293 O TYR A 23 0.895 14.341 3.616 1.00 0.00 O ATOM 294 CB TYR A 23 0.078 12.196 5.655 1.00 0.00 C ATOM 295 CG TYR A 23 -0.703 11.311 6.629 1.00 0.00 C ATOM 296 CD1 TYR A 23 -1.308 11.870 7.736 1.00 0.00 C ATOM 297 CD2 TYR A 23 -0.802 9.954 6.399 1.00 0.00 C ATOM 298 CE1 TYR A 23 -2.043 11.037 8.652 1.00 0.00 C ATOM 299 CE2 TYR A 23 -1.537 9.121 7.315 1.00 0.00 C ATOM 300 CZ TYR A 23 -2.121 9.704 8.397 1.00 0.00 C ATOM 301 OH TYR A 23 -2.815 8.917 9.262 1.00 0.00 O ATOM 0 H TYR A 23 -0.880 12.014 3.399 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.483 13.735 5.728 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.481 11.572 4.857 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.928 12.633 6.179 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.230 12.932 7.915 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.328 9.517 5.532 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.522 11.462 9.522 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.623 8.058 7.147 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.787 7.987 8.953 1.00 0.00 H new ATOM 311 N PRO A 24 0.149 15.555 5.412 1.00 0.00 N ATOM 312 CA PRO A 24 0.984 16.711 5.133 1.00 0.00 C ATOM 313 C PRO A 24 2.441 16.438 5.511 1.00 0.00 C ATOM 314 O PRO A 24 3.284 17.331 5.434 1.00 0.00 O ATOM 315 CB PRO A 24 0.366 17.846 5.932 1.00 0.00 C ATOM 316 CG PRO A 24 -0.507 17.186 6.987 1.00 0.00 C ATOM 317 CD PRO A 24 -0.683 15.727 6.600 1.00 0.00 C ATOM 0 HA PRO A 24 1.016 16.960 4.072 1.00 0.00 H new ATOM 0 HB2 PRO A 24 1.137 18.464 6.393 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.224 18.500 5.290 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -0.044 17.267 7.971 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.475 17.684 7.048 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.367 15.063 7.404 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -1.727 15.497 6.389 1.00 0.00 H new ATOM 325 N GLN A 25 2.694 15.200 5.910 1.00 0.00 N ATOM 326 CA GLN A 25 4.035 14.799 6.300 1.00 0.00 C ATOM 327 C GLN A 25 5.025 15.087 5.170 1.00 0.00 C ATOM 328 O GLN A 25 6.237 15.066 5.382 1.00 0.00 O ATOM 329 CB GLN A 25 4.071 13.322 6.697 1.00 0.00 C ATOM 330 CG GLN A 25 3.942 12.420 5.468 1.00 0.00 C ATOM 331 CD GLN A 25 2.887 11.335 5.691 1.00 0.00 C ATOM 332 OE1 GLN A 25 2.401 11.123 6.790 1.00 0.00 O ATOM 333 NE2 GLN A 25 2.560 10.663 4.591 1.00 0.00 N ATOM 0 H GLN A 25 1.993 14.462 5.972 1.00 0.00 H new ATOM 0 HA GLN A 25 4.329 15.383 7.172 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.004 13.104 7.216 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.261 13.110 7.395 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.673 13.020 4.599 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.904 11.957 5.250 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.006 10.892 3.702 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.864 9.919 4.636 1.00 0.00 H new ATOM 342 N ASP A 26 4.473 15.350 3.995 1.00 0.00 N ATOM 343 CA ASP A 26 5.292 15.643 2.832 1.00 0.00 C ATOM 344 C ASP A 26 6.274 16.766 3.174 1.00 0.00 C ATOM 345 O ASP A 26 7.396 16.789 2.670 1.00 0.00 O ATOM 346 CB ASP A 26 4.432 16.109 1.655 1.00 0.00 C ATOM 347 CG ASP A 26 5.165 16.959 0.615 1.00 0.00 C ATOM 348 OD1 ASP A 26 6.251 16.593 0.142 1.00 0.00 O ATOM 349 OD2 ASP A 26 4.568 18.054 0.288 1.00 0.00 O ATOM 0 H ASP A 26 3.468 15.366 3.823 1.00 0.00 H new ATOM 0 HA ASP A 26 5.820 14.731 2.554 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.017 15.232 1.158 1.00 0.00 H new ATOM 0 HB3 ASP A 26 3.591 16.683 2.044 1.00 0.00 H new ATOM 355 N TRP A 27 5.816 17.669 4.028 1.00 0.00 N ATOM 356 CA TRP A 27 6.639 18.792 4.443 1.00 0.00 C ATOM 357 C TRP A 27 7.954 18.235 4.994 1.00 0.00 C ATOM 358 O TRP A 27 9.014 18.827 4.794 1.00 0.00 O ATOM 359 CB TRP A 27 5.896 19.674 5.448 1.00 0.00 C ATOM 360 CG TRP A 27 4.951 20.690 4.804 1.00 0.00 C ATOM 361 CD1 TRP A 27 3.611 20.712 4.846 1.00 0.00 C ATOM 362 CD2 TRP A 27 5.329 21.838 4.015 1.00 0.00 C ATOM 363 NE1 TRP A 27 3.101 21.786 4.144 1.00 0.00 N ATOM 364 CE2 TRP A 27 4.179 22.492 3.623 1.00 0.00 C ATOM 365 CE3 TRP A 27 6.602 22.307 3.644 1.00 0.00 C ATOM 366 CZ2 TRP A 27 4.186 23.653 2.841 1.00 0.00 C ATOM 367 CZ3 TRP A 27 6.592 23.469 2.863 1.00 0.00 C ATOM 368 CH2 TRP A 27 5.443 24.139 2.460 1.00 0.00 C ATOM 0 H TRP A 27 4.885 17.646 4.444 1.00 0.00 H new ATOM 0 HA TRP A 27 6.863 19.441 3.596 1.00 0.00 H new ATOM 0 HB2 TRP A 27 5.323 19.037 6.122 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.626 20.207 6.057 1.00 0.00 H new ATOM 0 HD1 TRP A 27 3.007 19.982 5.364 1.00 0.00 H new ATOM 0 HE1 TRP A 27 2.115 22.019 4.029 1.00 0.00 H new ATOM 0 HE3 TRP A 27 7.515 21.810 3.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 3.272 24.147 2.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 7.544 23.873 2.552 1.00 0.00 H new ATOM 0 HH2 TRP A 27 5.519 25.031 1.856 1.00 0.00 H new ATOM 379 N LEU A 28 7.842 17.105 5.675 1.00 0.00 N ATOM 380 CA LEU A 28 9.009 16.462 6.256 1.00 0.00 C ATOM 381 C LEU A 28 9.926 15.971 5.134 1.00 0.00 C ATOM 382 O LEU A 28 9.461 15.656 4.040 1.00 0.00 O ATOM 383 CB LEU A 28 8.585 15.362 7.230 1.00 0.00 C ATOM 384 CG LEU A 28 7.842 15.826 8.485 1.00 0.00 C ATOM 385 CD1 LEU A 28 6.329 15.824 8.259 1.00 0.00 C ATOM 386 CD2 LEU A 28 8.241 14.986 9.700 1.00 0.00 C ATOM 0 H LEU A 28 6.961 16.617 5.838 1.00 0.00 H new ATOM 0 HA LEU A 28 9.583 17.175 6.848 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.949 14.656 6.695 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.476 14.816 7.540 1.00 0.00 H new ATOM 0 HG LEU A 28 8.135 16.855 8.694 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.825 16.158 9.166 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.083 16.498 7.438 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.999 14.815 8.011 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.699 15.336 10.578 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.996 13.940 9.516 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.313 15.082 9.873 1.00 0.00 H new ATOM 398 N CYS A 29 11.213 15.922 5.445 1.00 0.00 N ATOM 399 CA CYS A 29 12.200 15.474 4.477 1.00 0.00 C ATOM 400 C CYS A 29 11.955 16.218 3.162 1.00 0.00 C ATOM 401 O CYS A 29 11.358 15.670 2.237 1.00 0.00 O ATOM 402 CB CYS A 29 12.160 13.956 4.289 1.00 0.00 C ATOM 403 SG CYS A 29 13.523 13.047 5.104 1.00 0.00 S ATOM 0 H CYS A 29 11.595 16.185 6.353 1.00 0.00 H new ATOM 0 HA CYS A 29 13.201 15.703 4.842 1.00 0.00 H new ATOM 0 HB2 CYS A 29 11.211 13.581 4.673 1.00 0.00 H new ATOM 0 HB3 CYS A 29 12.182 13.735 3.222 1.00 0.00 H new ATOM 408 N ASP A 30 12.429 17.455 3.122 1.00 0.00 N ATOM 409 CA ASP A 30 12.269 18.279 1.937 1.00 0.00 C ATOM 410 C ASP A 30 13.528 19.124 1.734 1.00 0.00 C ATOM 411 O ASP A 30 14.224 18.976 0.731 1.00 0.00 O ATOM 412 CB ASP A 30 11.080 19.231 2.084 1.00 0.00 C ATOM 413 CG ASP A 30 10.947 19.892 3.457 1.00 0.00 C ATOM 414 OD1 ASP A 30 11.318 19.225 4.447 1.00 0.00 O ATOM 415 OD2 ASP A 30 10.478 21.050 3.486 1.00 0.00 O ATOM 0 H ASP A 30 12.924 17.906 3.892 1.00 0.00 H new ATOM 0 HA ASP A 30 12.099 17.617 1.088 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.163 20.012 1.328 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.164 18.679 1.873 1.00 0.00 H new ATOM 420 N GLY A 31 13.783 19.990 2.704 1.00 0.00 N ATOM 421 CA GLY A 31 14.947 20.859 2.645 1.00 0.00 C ATOM 422 C GLY A 31 14.987 21.804 3.847 1.00 0.00 C ATOM 423 O GLY A 31 16.061 22.138 4.343 1.00 0.00 O ATOM 0 H GLY A 31 13.204 20.109 3.535 1.00 0.00 H new ATOM 0 HA2 GLY A 31 15.855 20.256 2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 31 14.926 21.439 1.722 1.00 0.00 H new ATOM 427 N HIS A 32 13.802 22.209 4.281 1.00 0.00 N ATOM 428 CA HIS A 32 13.688 23.109 5.415 1.00 0.00 C ATOM 429 C HIS A 32 12.888 22.432 6.530 1.00 0.00 C ATOM 430 O HIS A 32 11.771 21.969 6.304 1.00 0.00 O ATOM 431 CB HIS A 32 13.089 24.451 4.986 1.00 0.00 C ATOM 432 CG HIS A 32 13.935 25.646 5.353 1.00 0.00 C ATOM 433 ND1 HIS A 32 13.509 26.624 6.235 1.00 0.00 N ATOM 434 CD2 HIS A 32 15.186 26.010 4.950 1.00 0.00 C ATOM 435 CE1 HIS A 32 14.467 27.532 6.348 1.00 0.00 C ATOM 436 NE2 HIS A 32 15.506 27.150 5.551 1.00 0.00 N ATOM 0 H HIS A 32 12.913 21.930 3.867 1.00 0.00 H new ATOM 0 HA HIS A 32 14.680 23.329 5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 32 12.940 24.442 3.906 1.00 0.00 H new ATOM 0 HB3 HIS A 32 12.105 24.561 5.443 1.00 0.00 H new ATOM 0 HD2 HIS A 32 15.811 25.464 4.259 1.00 0.00 H new ATOM 0 HE1 HIS A 32 14.432 28.419 6.963 1.00 0.00 H new ATOM 0 HE2 HIS A 32 16.384 27.656 5.436 1.00 0.00 H new ATOM 444 N PRO A 33 13.507 22.395 7.740 1.00 0.00 N ATOM 445 CA PRO A 33 12.864 21.782 8.890 1.00 0.00 C ATOM 446 C PRO A 33 11.758 22.682 9.445 1.00 0.00 C ATOM 447 O PRO A 33 11.970 23.876 9.654 1.00 0.00 O ATOM 448 CB PRO A 33 13.988 21.541 9.886 1.00 0.00 C ATOM 449 CG PRO A 33 15.131 22.444 9.452 1.00 0.00 C ATOM 450 CD PRO A 33 14.829 22.934 8.045 1.00 0.00 C ATOM 0 HA PRO A 33 12.361 20.848 8.642 1.00 0.00 H new ATOM 0 HB2 PRO A 33 13.668 21.777 10.901 1.00 0.00 H new ATOM 0 HB3 PRO A 33 14.294 20.495 9.884 1.00 0.00 H new ATOM 0 HG2 PRO A 33 15.233 23.286 10.136 1.00 0.00 H new ATOM 0 HG3 PRO A 33 16.076 21.901 9.473 1.00 0.00 H new ATOM 0 HD2 PRO A 33 14.834 24.023 7.995 1.00 0.00 H new ATOM 0 HD3 PRO A 33 15.575 22.579 7.334 1.00 0.00 H new ATOM 458 N ASP A 34 10.601 22.075 9.667 1.00 0.00 N ATOM 459 CA ASP A 34 9.461 22.806 10.193 1.00 0.00 C ATOM 460 C ASP A 34 8.594 21.860 11.025 1.00 0.00 C ATOM 461 O ASP A 34 7.367 21.925 10.968 1.00 0.00 O ATOM 462 CB ASP A 34 8.597 23.368 9.061 1.00 0.00 C ATOM 463 CG ASP A 34 8.138 22.338 8.027 1.00 0.00 C ATOM 464 OD1 ASP A 34 8.884 22.152 7.042 1.00 0.00 O ATOM 465 OD2 ASP A 34 7.051 21.761 8.245 1.00 0.00 O ATOM 0 H ASP A 34 10.429 21.085 9.492 1.00 0.00 H new ATOM 0 HA ASP A 34 9.839 23.628 10.801 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.717 23.841 9.496 1.00 0.00 H new ATOM 0 HB3 ASP A 34 9.158 24.150 8.549 1.00 0.00 H new ATOM 470 N CYS A 35 9.265 21.002 11.779 1.00 0.00 N ATOM 471 CA CYS A 35 8.571 20.044 12.622 1.00 0.00 C ATOM 472 C CYS A 35 8.741 20.475 14.080 1.00 0.00 C ATOM 473 O CYS A 35 9.159 21.599 14.354 1.00 0.00 O ATOM 474 CB CYS A 35 9.071 18.617 12.387 1.00 0.00 C ATOM 475 SG CYS A 35 7.909 17.538 11.473 1.00 0.00 S ATOM 0 H CYS A 35 10.283 20.950 11.824 1.00 0.00 H new ATOM 0 HA CYS A 35 7.511 20.034 12.368 1.00 0.00 H new ATOM 0 HB2 CYS A 35 10.011 18.662 11.838 1.00 0.00 H new ATOM 0 HB3 CYS A 35 9.287 18.159 13.352 1.00 0.00 H new ATOM 480 N ASP A 36 8.409 19.558 14.978 1.00 0.00 N ATOM 481 CA ASP A 36 8.520 19.829 16.401 1.00 0.00 C ATOM 482 C ASP A 36 9.771 20.671 16.659 1.00 0.00 C ATOM 483 O ASP A 36 9.693 21.732 17.278 1.00 0.00 O ATOM 484 CB ASP A 36 8.650 18.531 17.200 1.00 0.00 C ATOM 485 CG ASP A 36 7.516 18.266 18.192 1.00 0.00 C ATOM 486 OD1 ASP A 36 6.362 18.656 17.961 1.00 0.00 O ATOM 487 OD2 ASP A 36 7.860 17.620 19.254 1.00 0.00 O ATOM 0 H ASP A 36 8.063 18.627 14.747 1.00 0.00 H new ATOM 0 HA ASP A 36 7.620 20.357 16.715 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.704 17.696 16.502 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.593 18.551 17.746 1.00 0.00 H new ATOM 493 N ASP A 37 10.896 20.168 16.172 1.00 0.00 N ATOM 494 CA ASP A 37 12.161 20.860 16.343 1.00 0.00 C ATOM 495 C ASP A 37 12.741 21.200 14.968 1.00 0.00 C ATOM 496 O ASP A 37 12.933 22.371 14.643 1.00 0.00 O ATOM 497 CB ASP A 37 13.175 19.982 17.079 1.00 0.00 C ATOM 498 CG ASP A 37 14.028 20.712 18.119 1.00 0.00 C ATOM 499 OD1 ASP A 37 14.535 21.816 17.868 1.00 0.00 O ATOM 500 OD2 ASP A 37 14.167 20.093 19.242 1.00 0.00 O ATOM 0 H ASP A 37 10.957 19.289 15.659 1.00 0.00 H new ATOM 0 HA ASP A 37 11.975 21.762 16.926 1.00 0.00 H new ATOM 0 HB2 ASP A 37 12.640 19.172 17.574 1.00 0.00 H new ATOM 0 HB3 ASP A 37 13.837 19.524 16.344 1.00 0.00 H new ATOM 506 N GLY A 38 13.004 20.155 14.198 1.00 0.00 N ATOM 507 CA GLY A 38 13.558 20.327 12.865 1.00 0.00 C ATOM 508 C GLY A 38 14.419 19.126 12.469 1.00 0.00 C ATOM 509 O GLY A 38 15.512 19.291 11.929 1.00 0.00 O ATOM 0 H GLY A 38 12.844 19.185 14.471 1.00 0.00 H new ATOM 0 HA2 GLY A 38 12.749 20.452 12.145 1.00 0.00 H new ATOM 0 HA3 GLY A 38 14.158 21.236 12.832 1.00 0.00 H new ATOM 513 N ARG A 39 13.894 17.943 12.754 1.00 0.00 N ATOM 514 CA ARG A 39 14.600 16.714 12.434 1.00 0.00 C ATOM 515 C ARG A 39 13.860 15.946 11.337 1.00 0.00 C ATOM 516 O ARG A 39 14.344 14.923 10.856 1.00 0.00 O ATOM 517 CB ARG A 39 14.738 15.821 13.668 1.00 0.00 C ATOM 518 CG ARG A 39 13.438 15.793 14.473 1.00 0.00 C ATOM 519 CD ARG A 39 13.514 14.765 15.603 1.00 0.00 C ATOM 520 NE ARG A 39 13.594 13.399 15.039 1.00 0.00 N ATOM 521 CZ ARG A 39 13.922 12.302 15.756 1.00 0.00 C ATOM 522 NH1 ARG A 39 14.203 12.403 17.072 1.00 0.00 N ATOM 523 NH2 ARG A 39 13.963 11.130 15.149 1.00 0.00 N ATOM 0 H ARG A 39 12.988 17.810 13.203 1.00 0.00 H new ATOM 0 HA ARG A 39 15.596 16.986 12.083 1.00 0.00 H new ATOM 0 HB2 ARG A 39 15.002 14.809 13.361 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.551 16.186 14.296 1.00 0.00 H new ATOM 0 HG2 ARG A 39 13.242 16.781 14.889 1.00 0.00 H new ATOM 0 HG3 ARG A 39 12.603 15.553 13.814 1.00 0.00 H new ATOM 0 HD2 ARG A 39 14.386 14.962 16.227 1.00 0.00 H new ATOM 0 HD3 ARG A 39 12.637 14.852 16.245 1.00 0.00 H new ATOM 0 HE ARG A 39 13.389 13.278 14.047 1.00 0.00 H new ATOM 0 HH11 ARG A 39 14.169 13.312 17.533 1.00 0.00 H new ATOM 0 HH12 ARG A 39 14.450 11.570 17.606 1.00 0.00 H new ATOM 0 HH21 ARG A 39 13.749 11.063 14.154 1.00 0.00 H new ATOM 0 HH22 ARG A 39 14.209 10.291 15.675 1.00 0.00 H new ATOM 536 N ASP A 40 12.697 16.469 10.975 1.00 0.00 N ATOM 537 CA ASP A 40 11.885 15.845 9.944 1.00 0.00 C ATOM 538 C ASP A 40 12.772 15.485 8.750 1.00 0.00 C ATOM 539 O ASP A 40 12.478 14.544 8.016 1.00 0.00 O ATOM 540 CB ASP A 40 10.793 16.797 9.452 1.00 0.00 C ATOM 541 CG ASP A 40 11.302 18.076 8.786 1.00 0.00 C ATOM 542 OD1 ASP A 40 12.513 18.349 8.933 1.00 0.00 O ATOM 543 OD2 ASP A 40 10.469 18.753 8.146 1.00 0.00 O ATOM 0 H ASP A 40 12.298 17.317 11.377 1.00 0.00 H new ATOM 0 HA ASP A 40 11.422 14.955 10.371 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.159 16.264 8.743 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.163 17.072 10.298 1.00 0.00 H new ATOM 548 N GLU A 41 13.839 16.254 8.594 1.00 0.00 N ATOM 549 CA GLU A 41 14.771 16.028 7.502 1.00 0.00 C ATOM 550 C GLU A 41 16.204 15.956 8.033 1.00 0.00 C ATOM 551 O GLU A 41 17.133 16.443 7.390 1.00 0.00 O ATOM 552 CB GLU A 41 14.636 17.115 6.433 1.00 0.00 C ATOM 553 CG GLU A 41 15.026 18.485 6.992 1.00 0.00 C ATOM 554 CD GLU A 41 14.164 19.592 6.382 1.00 0.00 C ATOM 555 OE1 GLU A 41 12.972 19.310 6.132 1.00 0.00 O ATOM 556 OE2 GLU A 41 14.716 20.695 6.179 1.00 0.00 O ATOM 0 H GLU A 41 14.079 17.034 9.205 1.00 0.00 H new ATOM 0 HA GLU A 41 14.529 15.073 7.035 1.00 0.00 H new ATOM 0 HB2 GLU A 41 15.270 16.872 5.580 1.00 0.00 H new ATOM 0 HB3 GLU A 41 13.609 17.146 6.068 1.00 0.00 H new ATOM 0 HG2 GLU A 41 14.911 18.485 8.076 1.00 0.00 H new ATOM 0 HG3 GLU A 41 16.078 18.681 6.783 1.00 0.00 H new ATOM 563 N TRP A 42 16.338 15.343 9.200 1.00 0.00 N ATOM 564 CA TRP A 42 17.642 15.200 9.824 1.00 0.00 C ATOM 565 C TRP A 42 18.574 14.516 8.822 1.00 0.00 C ATOM 566 O TRP A 42 19.195 15.180 7.993 1.00 0.00 O ATOM 567 CB TRP A 42 17.535 14.447 11.152 1.00 0.00 C ATOM 568 CG TRP A 42 18.885 14.119 11.792 1.00 0.00 C ATOM 569 CD1 TRP A 42 20.023 14.822 11.723 1.00 0.00 C ATOM 570 CD2 TRP A 42 19.194 12.967 12.605 1.00 0.00 C ATOM 571 NE1 TRP A 42 21.039 14.211 12.430 1.00 0.00 N ATOM 572 CE2 TRP A 42 20.518 13.047 12.984 1.00 0.00 C ATOM 573 CE3 TRP A 42 18.380 11.893 13.008 1.00 0.00 C ATOM 574 CZ2 TRP A 42 21.147 12.085 13.783 1.00 0.00 C ATOM 575 CZ3 TRP A 42 19.023 10.940 13.806 1.00 0.00 C ATOM 576 CH2 TRP A 42 20.356 11.006 14.196 1.00 0.00 C ATOM 0 H TRP A 42 15.565 14.940 9.730 1.00 0.00 H new ATOM 0 HA TRP A 42 18.058 16.176 10.076 1.00 0.00 H new ATOM 0 HB2 TRP A 42 16.949 15.044 11.850 1.00 0.00 H new ATOM 0 HB3 TRP A 42 16.987 13.519 10.989 1.00 0.00 H new ATOM 0 HD1 TRP A 42 20.132 15.750 11.182 1.00 0.00 H new ATOM 0 HE1 TRP A 42 21.996 14.551 12.528 1.00 0.00 H new ATOM 0 HE3 TRP A 42 17.341 11.810 12.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 22.186 12.170 14.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 18.443 10.094 14.143 1.00 0.00 H new ATOM 0 HH2 TRP A 42 20.779 10.229 14.815 1.00 0.00 H new ATOM 587 N GLY A 43 18.642 13.197 8.931 1.00 0.00 N ATOM 588 CA GLY A 43 19.487 12.416 8.044 1.00 0.00 C ATOM 589 C GLY A 43 18.845 12.267 6.664 1.00 0.00 C ATOM 590 O GLY A 43 18.711 11.156 6.154 1.00 0.00 O ATOM 0 H GLY A 43 18.126 12.650 9.620 1.00 0.00 H new ATOM 0 HA2 GLY A 43 20.460 12.897 7.946 1.00 0.00 H new ATOM 0 HA3 GLY A 43 19.661 11.431 8.476 1.00 0.00 H new ATOM 594 N CYS A 44 18.464 13.403 6.098 1.00 0.00 N ATOM 595 CA CYS A 44 17.838 13.413 4.787 1.00 0.00 C ATOM 596 C CYS A 44 18.749 14.181 3.826 1.00 0.00 C ATOM 597 O CYS A 44 18.472 14.257 2.630 1.00 0.00 O ATOM 598 CB CYS A 44 16.430 14.009 4.836 1.00 0.00 C ATOM 599 SG CYS A 44 15.179 13.104 3.853 1.00 0.00 S ATOM 0 H CYS A 44 18.577 14.323 6.524 1.00 0.00 H new ATOM 0 HA CYS A 44 17.716 12.390 4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 44 16.101 14.043 5.875 1.00 0.00 H new ATOM 0 HB3 CYS A 44 16.474 15.039 4.482 1.00 0.00 H new ATOM 604 N GLY A 45 19.816 14.731 4.386 1.00 0.00 N ATOM 605 CA GLY A 45 20.769 15.491 3.594 1.00 0.00 C ATOM 606 C GLY A 45 21.603 14.566 2.705 1.00 0.00 C ATOM 607 O GLY A 45 22.361 13.736 3.205 1.00 0.00 O ATOM 0 H GLY A 45 20.042 14.666 5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 45 20.238 16.215 2.975 1.00 0.00 H new ATOM 0 HA3 GLY A 45 21.426 16.057 4.254 1.00 0.00 H new ATOM 611 N THR A 46 21.435 14.740 1.402 1.00 0.00 N ATOM 612 CA THR A 46 22.163 13.932 0.439 1.00 0.00 C ATOM 613 C THR A 46 22.660 14.800 -0.719 1.00 0.00 C ATOM 614 O THR A 46 22.333 14.544 -1.876 1.00 0.00 O ATOM 615 CB THR A 46 21.248 12.790 -0.007 1.00 0.00 C ATOM 616 OG1 THR A 46 22.005 12.107 -1.003 1.00 0.00 O ATOM 617 CG2 THR A 46 20.011 13.289 -0.756 1.00 0.00 C ATOM 0 H THR A 46 20.805 15.429 0.991 1.00 0.00 H new ATOM 0 HA THR A 46 23.058 13.497 0.884 1.00 0.00 H new ATOM 0 HB THR A 46 20.937 12.214 0.864 1.00 0.00 H new ATOM 0 HG1 THR A 46 22.206 12.721 -1.740 1.00 0.00 H new ATOM 0 HG21 THR A 46 19.396 12.438 -1.050 1.00 0.00 H new ATOM 0 HG22 THR A 46 19.434 13.947 -0.107 1.00 0.00 H new ATOM 0 HG23 THR A 46 20.321 13.837 -1.646 1.00 0.00 H new ATOM 625 N SER A 47 23.442 15.810 -0.366 1.00 0.00 N ATOM 626 CA SER A 47 23.987 16.717 -1.361 1.00 0.00 C ATOM 627 C SER A 47 25.492 16.887 -1.146 1.00 0.00 C ATOM 628 O SER A 47 26.236 15.908 -1.138 1.00 0.00 O ATOM 629 CB SER A 47 23.286 18.077 -1.309 1.00 0.00 C ATOM 630 OG SER A 47 23.015 18.588 -2.611 1.00 0.00 O ATOM 0 H SER A 47 23.711 16.020 0.595 1.00 0.00 H new ATOM 0 HA SER A 47 23.814 16.287 -2.347 1.00 0.00 H new ATOM 0 HB2 SER A 47 22.352 17.982 -0.755 1.00 0.00 H new ATOM 0 HB3 SER A 47 23.910 18.786 -0.764 1.00 0.00 H new ATOM 0 HG SER A 47 22.566 19.456 -2.535 1.00 0.00 H new TER 636 SER A 47 HETATM 637 CA CA A 48 10.598 20.344 5.984 1.00 0.00 CA