USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 337 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 Set 1.1: A 37 LYS NZ :NH3+ -175:sc= 0.738 (180deg=0) USER MOD Set 1.2: A 39 GLN : amide:sc= 1.77 K(o=2.5,f=-7!) USER MOD Set 2.1: A 30 TYR OH : rot 165:sc= -1.77 USER MOD Set 2.2: A 42 ASN :FLIP amide:sc= -10.5! C(o=-14!,f=-12!) USER MOD Set 3.1: A 10 SER OG : rot 180:sc= 0.00313 USER MOD Set 3.2: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.198 USER MOD Single : A 33 HIS : no HE2:sc= -0.729 K(o=-0.73,f=-1.9) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot -77:sc= 0.269 USER MOD Single : A 48 LYS NZ :NH3+ -162:sc= -0.0467 (180deg=-0.289) USER MOD Single : A 50 LYS NZ :NH3+ 150:sc= -0.176 (180deg=-1.33!) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 7.164 6.380 -5.933 1.00 0.00 N ATOM 98 CA SER A 10 6.864 7.789 -5.705 1.00 0.00 C ATOM 99 C SER A 10 5.423 7.968 -5.235 1.00 0.00 C ATOM 100 O SER A 10 4.654 7.010 -5.181 1.00 0.00 O ATOM 101 CB SER A 10 7.099 8.596 -6.983 1.00 0.00 C ATOM 102 OG SER A 10 7.253 9.975 -6.694 1.00 0.00 O ATOM 0 HA SER A 10 7.531 8.155 -4.925 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.989 8.226 -7.492 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.260 8.456 -7.665 1.00 0.00 H new ATOM 0 HG SER A 10 7.404 10.469 -7.527 1.00 0.00 H new ATOM 108 N GLU A 11 5.067 9.203 -4.896 1.00 0.00 N ATOM 109 CA GLU A 11 3.720 9.509 -4.430 1.00 0.00 C ATOM 110 C GLU A 11 2.681 8.700 -5.202 1.00 0.00 C ATOM 111 O GLU A 11 1.771 8.114 -4.614 1.00 0.00 O ATOM 112 CB GLU A 11 3.431 11.004 -4.578 1.00 0.00 C ATOM 113 CG GLU A 11 3.921 11.591 -5.891 1.00 0.00 C ATOM 114 CD GLU A 11 3.823 13.104 -5.926 1.00 0.00 C ATOM 115 OE1 GLU A 11 2.827 13.647 -5.405 1.00 0.00 O ATOM 116 OE2 GLU A 11 4.744 13.745 -6.475 1.00 0.00 O ATOM 0 H GLU A 11 5.693 10.008 -4.935 1.00 0.00 H new ATOM 0 HA GLU A 11 3.658 9.238 -3.376 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.357 11.168 -4.495 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.900 11.540 -3.753 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.957 11.294 -6.053 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.337 11.174 -6.712 1.00 0.00 H new ATOM 123 N LEU A 12 2.823 8.674 -6.523 1.00 0.00 N ATOM 124 CA LEU A 12 1.897 7.938 -7.377 1.00 0.00 C ATOM 125 C LEU A 12 0.481 8.493 -7.250 1.00 0.00 C ATOM 126 O LEU A 12 -0.488 7.737 -7.194 1.00 0.00 O ATOM 127 CB LEU A 12 1.909 6.452 -7.015 1.00 0.00 C ATOM 128 CG LEU A 12 3.192 5.690 -7.350 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.395 4.535 -6.382 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.153 5.185 -8.785 1.00 0.00 C ATOM 0 H LEU A 12 3.570 9.154 -7.026 1.00 0.00 H new ATOM 0 HA LEU A 12 2.223 8.056 -8.410 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.723 6.358 -5.945 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.078 5.967 -7.527 1.00 0.00 H new ATOM 0 HG LEU A 12 4.035 6.374 -7.249 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.313 4.004 -6.636 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.468 4.921 -5.365 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.550 3.850 -6.450 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.074 4.645 -9.006 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.301 4.517 -8.913 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.056 6.031 -9.466 1.00 0.00 H new ATOM 142 N GLU A 13 0.372 9.817 -7.208 1.00 0.00 N ATOM 143 CA GLU A 13 -0.926 10.472 -7.090 1.00 0.00 C ATOM 144 C GLU A 13 -1.598 10.112 -5.768 1.00 0.00 C ATOM 145 O GLU A 13 -2.737 9.645 -5.744 1.00 0.00 O ATOM 146 CB GLU A 13 -1.831 10.075 -8.259 1.00 0.00 C ATOM 147 CG GLU A 13 -1.691 10.980 -9.471 1.00 0.00 C ATOM 148 CD GLU A 13 -2.604 12.189 -9.405 1.00 0.00 C ATOM 149 OE1 GLU A 13 -3.833 11.999 -9.295 1.00 0.00 O ATOM 150 OE2 GLU A 13 -2.089 13.325 -9.464 1.00 0.00 O ATOM 0 H GLU A 13 1.165 10.457 -7.254 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.764 11.550 -7.115 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.603 9.050 -8.553 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.868 10.087 -7.925 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.657 11.314 -9.552 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.914 10.410 -10.373 1.00 0.00 H new ATOM 157 N LEU A 14 -0.885 10.334 -4.669 1.00 0.00 N ATOM 158 CA LEU A 14 -1.410 10.033 -3.342 1.00 0.00 C ATOM 159 C LEU A 14 -2.793 10.649 -3.152 1.00 0.00 C ATOM 160 O LEU A 14 -3.138 11.661 -3.762 1.00 0.00 O ATOM 161 CB LEU A 14 -0.456 10.552 -2.265 1.00 0.00 C ATOM 162 CG LEU A 14 0.982 10.037 -2.338 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.950 11.080 -1.799 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.121 8.731 -1.570 1.00 0.00 C ATOM 0 H LEU A 14 0.059 10.722 -4.671 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.498 8.951 -3.249 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.434 11.640 -2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.865 10.291 -1.289 1.00 0.00 H new ATOM 0 HG LEU A 14 1.227 9.848 -3.383 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.969 10.696 -1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.870 11.991 -2.392 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.706 11.301 -0.760 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.151 8.380 -1.633 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.856 8.893 -0.525 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.455 7.983 -2.001 1.00 0.00 H new ATOM 176 N PRO A 15 -3.604 10.026 -2.284 1.00 0.00 N ATOM 177 CA PRO A 15 -4.961 10.497 -1.991 1.00 0.00 C ATOM 178 C PRO A 15 -4.965 11.804 -1.207 1.00 0.00 C ATOM 179 O PRO A 15 -4.959 12.888 -1.789 1.00 0.00 O ATOM 180 CB PRO A 15 -5.555 9.365 -1.148 1.00 0.00 C ATOM 181 CG PRO A 15 -4.377 8.701 -0.523 1.00 0.00 C ATOM 182 CD PRO A 15 -3.259 8.814 -1.522 1.00 0.00 C ATOM 0 HA PRO A 15 -5.523 10.710 -2.900 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.239 9.751 -0.392 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.122 8.667 -1.765 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.110 9.184 0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.593 7.657 -0.295 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.290 8.910 -1.032 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.205 7.936 -2.166 1.00 0.00 H new ATOM 190 N ALA A 16 -4.973 11.694 0.118 1.00 0.00 N ATOM 191 CA ALA A 16 -4.975 12.868 0.982 1.00 0.00 C ATOM 192 C ALA A 16 -4.201 12.603 2.269 1.00 0.00 C ATOM 193 O ALA A 16 -4.364 11.559 2.899 1.00 0.00 O ATOM 194 CB ALA A 16 -6.402 13.288 1.299 1.00 0.00 C ATOM 0 H ALA A 16 -4.978 10.804 0.616 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.479 13.680 0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.388 14.166 1.945 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.925 13.527 0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.917 12.472 1.806 1.00 0.00 H new ATOM 200 N GLY A 17 -3.358 13.556 2.654 1.00 0.00 N ATOM 201 CA GLY A 17 -2.571 13.405 3.864 1.00 0.00 C ATOM 202 C GLY A 17 -1.298 12.614 3.633 1.00 0.00 C ATOM 203 O GLY A 17 -0.829 11.908 4.525 1.00 0.00 O ATOM 0 H GLY A 17 -3.206 14.430 2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.317 14.391 4.254 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.172 12.907 4.625 1.00 0.00 H new ATOM 207 N TRP A 18 -0.740 12.732 2.434 1.00 0.00 N ATOM 208 CA TRP A 18 0.485 12.020 2.089 1.00 0.00 C ATOM 209 C TRP A 18 1.571 12.991 1.639 1.00 0.00 C ATOM 210 O TRP A 18 1.302 13.935 0.897 1.00 0.00 O ATOM 211 CB TRP A 18 0.211 10.996 0.985 1.00 0.00 C ATOM 212 CG TRP A 18 -0.647 9.853 1.436 1.00 0.00 C ATOM 213 CD1 TRP A 18 -1.998 9.730 1.277 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.213 8.673 2.120 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.430 8.545 1.822 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.354 7.878 2.344 1.00 0.00 C ATOM 217 CE3 TRP A 18 1.029 8.210 2.564 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.287 6.647 2.993 1.00 0.00 C ATOM 219 CZ3 TRP A 18 1.093 6.989 3.208 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.058 6.219 3.417 1.00 0.00 C ATOM 0 H TRP A 18 -1.116 13.313 1.685 1.00 0.00 H new ATOM 0 HA TRP A 18 0.835 11.499 2.980 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.274 11.497 0.147 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.160 10.606 0.617 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.633 10.457 0.794 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.395 8.216 1.836 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.922 8.796 2.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.173 6.052 3.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.047 6.622 3.556 1.00 0.00 H new ATOM 0 HH2 TRP A 18 0.026 5.268 3.923 1.00 0.00 H new ATOM 231 N GLU A 19 2.797 12.753 2.094 1.00 0.00 N ATOM 232 CA GLU A 19 3.922 13.610 1.737 1.00 0.00 C ATOM 233 C GLU A 19 5.185 12.783 1.514 1.00 0.00 C ATOM 234 O GLU A 19 5.663 12.100 2.420 1.00 0.00 O ATOM 235 CB GLU A 19 4.168 14.649 2.833 1.00 0.00 C ATOM 236 CG GLU A 19 4.783 15.940 2.320 1.00 0.00 C ATOM 237 CD GLU A 19 4.931 16.988 3.406 1.00 0.00 C ATOM 238 OE1 GLU A 19 5.772 16.792 4.308 1.00 0.00 O ATOM 239 OE2 GLU A 19 4.206 18.004 3.354 1.00 0.00 O ATOM 0 H GLU A 19 3.036 11.976 2.709 1.00 0.00 H new ATOM 0 HA GLU A 19 3.674 14.124 0.808 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.222 14.877 3.325 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.825 14.219 3.589 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.762 15.726 1.891 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.163 16.339 1.517 1.00 0.00 H new ATOM 246 N LYS A 20 5.721 12.849 0.299 1.00 0.00 N ATOM 247 CA LYS A 20 6.929 12.109 -0.046 1.00 0.00 C ATOM 248 C LYS A 20 8.169 12.798 0.515 1.00 0.00 C ATOM 249 O LYS A 20 8.477 13.933 0.152 1.00 0.00 O ATOM 250 CB LYS A 20 7.051 11.972 -1.565 1.00 0.00 C ATOM 251 CG LYS A 20 8.318 11.263 -2.012 1.00 0.00 C ATOM 252 CD LYS A 20 8.456 11.269 -3.525 1.00 0.00 C ATOM 253 CE LYS A 20 9.890 11.001 -3.955 1.00 0.00 C ATOM 254 NZ LYS A 20 10.116 11.352 -5.385 1.00 0.00 N ATOM 0 H LYS A 20 5.337 13.408 -0.463 1.00 0.00 H new ATOM 0 HA LYS A 20 6.856 11.116 0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.187 11.426 -1.943 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.022 12.965 -2.014 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.185 11.749 -1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.307 10.235 -1.651 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.799 10.513 -3.954 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.132 12.233 -3.917 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.571 11.577 -3.328 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.125 9.948 -3.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.105 11.155 -5.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.485 10.784 -5.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.916 12.362 -5.530 1.00 0.00 H new ATOM 268 N ILE A 21 8.876 12.104 1.400 1.00 0.00 N ATOM 269 CA ILE A 21 10.083 12.649 2.008 1.00 0.00 C ATOM 270 C ILE A 21 11.318 11.861 1.582 1.00 0.00 C ATOM 271 O ILE A 21 11.424 10.664 1.847 1.00 0.00 O ATOM 272 CB ILE A 21 9.991 12.643 3.546 1.00 0.00 C ATOM 273 CG1 ILE A 21 9.061 13.759 4.027 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.375 12.797 4.160 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.594 13.407 3.928 1.00 0.00 C ATOM 0 H ILE A 21 8.634 11.164 1.712 1.00 0.00 H new ATOM 0 HA ILE A 21 10.173 13.678 1.661 1.00 0.00 H new ATOM 0 HB ILE A 21 9.577 11.687 3.867 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.300 13.999 5.063 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.251 14.658 3.440 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.294 12.791 5.247 1.00 0.00 H new ATOM 0 HG22 ILE A 21 12.009 11.971 3.839 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.815 13.740 3.834 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.994 14.244 4.286 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.340 13.196 2.889 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.389 12.527 4.538 1.00 0.00 H new ATOM 287 N GLU A 22 12.248 12.542 0.920 1.00 0.00 N ATOM 288 CA GLU A 22 13.476 11.906 0.457 1.00 0.00 C ATOM 289 C GLU A 22 14.624 12.168 1.428 1.00 0.00 C ATOM 290 O GLU A 22 15.017 13.315 1.645 1.00 0.00 O ATOM 291 CB GLU A 22 13.846 12.414 -0.937 1.00 0.00 C ATOM 292 CG GLU A 22 12.707 12.328 -1.939 1.00 0.00 C ATOM 293 CD GLU A 22 12.779 13.408 -3.000 1.00 0.00 C ATOM 294 OE1 GLU A 22 12.404 14.561 -2.699 1.00 0.00 O ATOM 295 OE2 GLU A 22 13.211 13.102 -4.131 1.00 0.00 O ATOM 0 H GLU A 22 12.175 13.534 0.692 1.00 0.00 H new ATOM 0 HA GLU A 22 13.302 10.831 0.409 1.00 0.00 H new ATOM 0 HB2 GLU A 22 14.174 13.451 -0.861 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.692 11.838 -1.311 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.725 11.350 -2.420 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.757 12.406 -1.411 1.00 0.00 H new ATOM 302 N ASP A 23 15.156 11.099 2.008 1.00 0.00 N ATOM 303 CA ASP A 23 16.259 11.212 2.955 1.00 0.00 C ATOM 304 C ASP A 23 17.474 10.427 2.471 1.00 0.00 C ATOM 305 O ASP A 23 17.354 9.369 1.852 1.00 0.00 O ATOM 306 CB ASP A 23 15.829 10.711 4.335 1.00 0.00 C ATOM 307 CG ASP A 23 15.251 11.815 5.198 1.00 0.00 C ATOM 308 OD1 ASP A 23 14.586 12.714 4.644 1.00 0.00 O ATOM 309 OD2 ASP A 23 15.465 11.780 6.428 1.00 0.00 O ATOM 0 H ASP A 23 14.841 10.143 1.839 1.00 0.00 H new ATOM 0 HA ASP A 23 16.535 12.264 3.029 1.00 0.00 H new ATOM 0 HB2 ASP A 23 15.088 9.921 4.217 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.687 10.270 4.842 1.00 0.00 H new ATOM 314 N PRO A 24 18.673 10.954 2.758 1.00 0.00 N ATOM 315 CA PRO A 24 19.933 10.320 2.361 1.00 0.00 C ATOM 316 C PRO A 24 20.204 9.034 3.135 1.00 0.00 C ATOM 317 O PRO A 24 20.802 8.095 2.610 1.00 0.00 O ATOM 318 CB PRO A 24 20.986 11.379 2.697 1.00 0.00 C ATOM 319 CG PRO A 24 20.368 12.197 3.778 1.00 0.00 C ATOM 320 CD PRO A 24 18.891 12.212 3.493 1.00 0.00 C ATOM 0 HA PRO A 24 19.927 10.024 1.312 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.917 10.920 3.031 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.226 11.989 1.826 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.572 11.766 4.758 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.775 13.208 3.783 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.305 12.248 4.411 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.605 13.080 2.898 1.00 0.00 H new ATOM 328 N VAL A 25 19.761 8.999 4.388 1.00 0.00 N ATOM 329 CA VAL A 25 19.954 7.828 5.235 1.00 0.00 C ATOM 330 C VAL A 25 18.668 7.019 5.357 1.00 0.00 C ATOM 331 O VAL A 25 18.679 5.794 5.239 1.00 0.00 O ATOM 332 CB VAL A 25 20.433 8.227 6.643 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.686 6.990 7.492 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.683 9.089 6.557 1.00 0.00 C ATOM 0 H VAL A 25 19.266 9.768 4.839 1.00 0.00 H new ATOM 0 HA VAL A 25 20.720 7.216 4.759 1.00 0.00 H new ATOM 0 HB VAL A 25 19.648 8.813 7.122 1.00 0.00 H new ATOM 0 HG11 VAL A 25 21.024 7.292 8.483 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.764 6.416 7.582 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.452 6.375 7.020 1.00 0.00 H new ATOM 0 HG21 VAL A 25 22.007 9.361 7.561 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.476 8.531 6.059 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.463 9.993 5.989 1.00 0.00 H new ATOM 344 N TYR A 26 17.560 7.713 5.592 1.00 0.00 N ATOM 345 CA TYR A 26 16.264 7.059 5.732 1.00 0.00 C ATOM 346 C TYR A 26 15.696 6.678 4.369 1.00 0.00 C ATOM 347 O TYR A 26 14.968 5.695 4.240 1.00 0.00 O ATOM 348 CB TYR A 26 15.284 7.975 6.467 1.00 0.00 C ATOM 349 CG TYR A 26 15.739 8.359 7.857 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.742 9.302 8.045 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.166 7.779 8.982 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.162 9.655 9.313 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.578 8.127 10.254 1.00 0.00 C ATOM 354 CZ TYR A 26 16.577 9.065 10.414 1.00 0.00 C ATOM 355 OH TYR A 26 16.991 9.415 11.679 1.00 0.00 O ATOM 0 H TYR A 26 17.533 8.728 5.690 1.00 0.00 H new ATOM 0 HA TYR A 26 16.406 6.148 6.314 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.136 8.881 5.879 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.316 7.478 6.535 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.201 9.767 7.185 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.385 7.043 8.860 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.944 10.389 9.441 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.121 7.668 11.118 1.00 0.00 H new ATOM 0 HH TYR A 26 16.478 8.909 12.343 1.00 0.00 H new ATOM 365 N GLY A 27 16.037 7.464 3.352 1.00 0.00 N ATOM 366 CA GLY A 27 15.554 7.193 2.010 1.00 0.00 C ATOM 367 C GLY A 27 14.241 7.891 1.715 1.00 0.00 C ATOM 368 O GLY A 27 13.850 8.818 2.425 1.00 0.00 O ATOM 0 H GLY A 27 16.639 8.283 3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.303 7.513 1.286 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.427 6.118 1.883 1.00 0.00 H new ATOM 372 N ILE A 28 13.559 7.446 0.665 1.00 0.00 N ATOM 373 CA ILE A 28 12.283 8.035 0.277 1.00 0.00 C ATOM 374 C ILE A 28 11.118 7.304 0.936 1.00 0.00 C ATOM 375 O ILE A 28 10.887 6.123 0.677 1.00 0.00 O ATOM 376 CB ILE A 28 12.093 8.010 -1.251 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.261 8.714 -1.944 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.773 8.665 -1.630 1.00 0.00 C ATOM 379 CD1 ILE A 28 13.073 8.871 -3.436 1.00 0.00 C ATOM 0 H ILE A 28 13.869 6.679 0.068 1.00 0.00 H new ATOM 0 HA ILE A 28 12.297 9.071 0.616 1.00 0.00 H new ATOM 0 HB ILE A 28 12.071 6.972 -1.583 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.397 9.699 -1.498 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.176 8.151 -1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.652 8.640 -2.713 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.951 8.125 -1.161 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.769 9.700 -1.288 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.939 9.378 -3.861 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.967 7.888 -3.895 1.00 0.00 H new ATOM 0 HD13 ILE A 28 12.177 9.460 -3.630 1.00 0.00 H new ATOM 391 N TYR A 29 10.386 8.015 1.787 1.00 0.00 N ATOM 392 CA TYR A 29 9.245 7.433 2.483 1.00 0.00 C ATOM 393 C TYR A 29 8.086 8.424 2.550 1.00 0.00 C ATOM 394 O TYR A 29 8.292 9.637 2.563 1.00 0.00 O ATOM 395 CB TYR A 29 9.646 7.005 3.895 1.00 0.00 C ATOM 396 CG TYR A 29 10.145 8.144 4.755 1.00 0.00 C ATOM 397 CD1 TYR A 29 9.259 8.937 5.475 1.00 0.00 C ATOM 398 CD2 TYR A 29 11.502 8.427 4.849 1.00 0.00 C ATOM 399 CE1 TYR A 29 9.711 9.980 6.261 1.00 0.00 C ATOM 400 CE2 TYR A 29 11.963 9.467 5.634 1.00 0.00 C ATOM 401 CZ TYR A 29 11.063 10.241 6.337 1.00 0.00 C ATOM 402 OH TYR A 29 11.516 11.277 7.120 1.00 0.00 O ATOM 0 H TYR A 29 10.563 8.994 2.011 1.00 0.00 H new ATOM 0 HA TYR A 29 8.919 6.556 1.924 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.788 6.542 4.382 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.424 6.244 3.828 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.200 8.735 5.419 1.00 0.00 H new ATOM 0 HD2 TYR A 29 12.209 7.824 4.299 1.00 0.00 H new ATOM 0 HE1 TYR A 29 9.009 10.588 6.813 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.021 9.672 5.697 1.00 0.00 H new ATOM 0 HH TYR A 29 12.493 11.326 7.065 1.00 0.00 H new ATOM 412 N TYR A 30 6.868 7.896 2.594 1.00 0.00 N ATOM 413 CA TYR A 30 5.675 8.732 2.658 1.00 0.00 C ATOM 414 C TYR A 30 5.190 8.880 4.097 1.00 0.00 C ATOM 415 O TYR A 30 5.162 7.912 4.857 1.00 0.00 O ATOM 416 CB TYR A 30 4.563 8.137 1.791 1.00 0.00 C ATOM 417 CG TYR A 30 5.042 7.646 0.444 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.517 8.534 -0.513 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.021 6.293 0.129 1.00 0.00 C ATOM 420 CE1 TYR A 30 5.955 8.090 -1.745 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.459 5.839 -1.100 1.00 0.00 C ATOM 422 CZ TYR A 30 5.924 6.741 -2.034 1.00 0.00 C ATOM 423 OH TYR A 30 6.361 6.294 -3.260 1.00 0.00 O ATOM 0 H TYR A 30 6.681 6.893 2.587 1.00 0.00 H new ATOM 0 HA TYR A 30 5.934 9.720 2.278 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.100 7.308 2.327 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.790 8.890 1.640 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.544 9.590 -0.289 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.656 5.584 0.857 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.320 8.794 -2.478 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.437 4.784 -1.328 1.00 0.00 H new ATOM 0 HH TYR A 30 6.501 5.325 -3.224 1.00 0.00 H new ATOM 433 N VAL A 31 4.808 10.099 4.463 1.00 0.00 N ATOM 434 CA VAL A 31 4.322 10.375 5.810 1.00 0.00 C ATOM 435 C VAL A 31 2.828 10.680 5.803 1.00 0.00 C ATOM 436 O VAL A 31 2.332 11.384 4.924 1.00 0.00 O ATOM 437 CB VAL A 31 5.073 11.560 6.445 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.488 12.881 5.970 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.032 11.464 7.963 1.00 0.00 C ATOM 0 H VAL A 31 4.826 10.911 3.846 1.00 0.00 H new ATOM 0 HA VAL A 31 4.504 9.479 6.403 1.00 0.00 H new ATOM 0 HB VAL A 31 6.115 11.518 6.129 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.032 13.706 6.430 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.575 12.948 4.886 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.437 12.937 6.254 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.567 12.309 8.396 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.996 11.480 8.301 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.503 10.534 8.282 1.00 0.00 H new ATOM 449 N ASP A 32 2.117 10.146 6.789 1.00 0.00 N ATOM 450 CA ASP A 32 0.679 10.361 6.899 1.00 0.00 C ATOM 451 C ASP A 32 0.371 11.488 7.880 1.00 0.00 C ATOM 452 O ASP A 32 0.685 11.395 9.067 1.00 0.00 O ATOM 453 CB ASP A 32 -0.019 9.075 7.345 1.00 0.00 C ATOM 454 CG ASP A 32 0.017 7.997 6.280 1.00 0.00 C ATOM 455 OD1 ASP A 32 1.063 7.328 6.149 1.00 0.00 O ATOM 456 OD2 ASP A 32 -1.000 7.823 5.576 1.00 0.00 O ATOM 0 H ASP A 32 2.513 9.561 7.524 1.00 0.00 H new ATOM 0 HA ASP A 32 0.304 10.646 5.916 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.458 8.702 8.251 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.056 9.297 7.598 1.00 0.00 H new ATOM 461 N HIS A 33 -0.243 12.554 7.376 1.00 0.00 N ATOM 462 CA HIS A 33 -0.593 13.700 8.208 1.00 0.00 C ATOM 463 C HIS A 33 -1.937 13.481 8.897 1.00 0.00 C ATOM 464 O HIS A 33 -2.472 14.388 9.535 1.00 0.00 O ATOM 465 CB HIS A 33 -0.640 14.974 7.365 1.00 0.00 C ATOM 466 CG HIS A 33 0.674 15.324 6.736 1.00 0.00 C ATOM 467 ND1 HIS A 33 1.873 15.263 7.413 1.00 0.00 N ATOM 468 CD2 HIS A 33 0.972 15.741 5.483 1.00 0.00 C ATOM 469 CE1 HIS A 33 2.852 15.628 6.605 1.00 0.00 C ATOM 470 NE2 HIS A 33 2.332 15.922 5.427 1.00 0.00 N ATOM 0 H HIS A 33 -0.508 12.648 6.396 1.00 0.00 H new ATOM 0 HA HIS A 33 0.174 13.809 8.974 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.388 14.854 6.582 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.966 15.804 7.993 1.00 0.00 H new ATOM 0 HD1 HIS A 33 1.987 14.980 8.386 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.271 15.901 4.677 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.899 15.678 6.864 1.00 0.00 H new ATOM 478 N ILE A 34 -2.476 12.274 8.762 1.00 0.00 N ATOM 479 CA ILE A 34 -3.757 11.938 9.372 1.00 0.00 C ATOM 480 C ILE A 34 -3.602 10.817 10.394 1.00 0.00 C ATOM 481 O ILE A 34 -4.214 10.847 11.460 1.00 0.00 O ATOM 482 CB ILE A 34 -4.790 11.512 8.312 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.870 12.558 7.197 1.00 0.00 C ATOM 484 CG2 ILE A 34 -6.154 11.309 8.954 1.00 0.00 C ATOM 485 CD1 ILE A 34 -5.422 13.889 7.656 1.00 0.00 C ATOM 0 H ILE A 34 -2.046 11.513 8.236 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.113 12.837 9.874 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.471 10.566 7.875 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.874 12.711 6.781 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.496 12.172 6.392 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.873 11.008 8.192 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.086 10.532 9.716 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.482 12.241 9.415 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.450 14.581 6.814 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.431 13.750 8.045 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.784 14.297 8.440 1.00 0.00 H new ATOM 497 N ASN A 35 -2.776 9.830 10.060 1.00 0.00 N ATOM 498 CA ASN A 35 -2.539 8.699 10.950 1.00 0.00 C ATOM 499 C ASN A 35 -1.207 8.849 11.678 1.00 0.00 C ATOM 500 O ASN A 35 -0.771 7.944 12.390 1.00 0.00 O ATOM 501 CB ASN A 35 -2.556 7.389 10.159 1.00 0.00 C ATOM 502 CG ASN A 35 -3.945 6.789 10.062 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.323 5.937 10.867 1.00 0.00 O ATOM 504 ND2 ASN A 35 -4.714 7.233 9.074 1.00 0.00 N ATOM 0 H ASN A 35 -2.260 9.791 9.181 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.338 8.679 11.692 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.170 7.569 9.156 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.886 6.672 10.634 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.659 6.867 8.959 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.359 7.940 8.430 1.00 0.00 H new ATOM 511 N ARG A 36 -0.566 9.999 11.495 1.00 0.00 N ATOM 512 CA ARG A 36 0.717 10.268 12.134 1.00 0.00 C ATOM 513 C ARG A 36 1.617 9.037 12.086 1.00 0.00 C ATOM 514 O ARG A 36 2.118 8.580 13.113 1.00 0.00 O ATOM 515 CB ARG A 36 0.506 10.703 13.586 1.00 0.00 C ATOM 516 CG ARG A 36 -0.598 11.733 13.759 1.00 0.00 C ATOM 517 CD ARG A 36 -0.206 13.076 13.163 1.00 0.00 C ATOM 518 NE ARG A 36 0.525 13.905 14.117 1.00 0.00 N ATOM 519 CZ ARG A 36 1.359 14.875 13.760 1.00 0.00 C ATOM 520 NH1 ARG A 36 1.566 15.136 12.476 1.00 0.00 N ATOM 521 NH2 ARG A 36 1.987 15.587 14.687 1.00 0.00 N ATOM 0 H ARG A 36 -0.914 10.759 10.910 1.00 0.00 H new ATOM 0 HA ARG A 36 1.205 11.075 11.587 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.270 9.826 14.189 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.439 11.114 13.972 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.510 11.374 13.282 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.820 11.855 14.819 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.409 12.914 12.278 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.102 13.603 12.837 1.00 0.00 H new ATOM 0 HE ARG A 36 0.388 13.730 15.112 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.084 14.591 11.761 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.207 15.881 12.204 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.830 15.390 15.675 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.627 16.332 14.411 1.00 0.00 H new ATOM 535 N LYS A 37 1.819 8.506 10.885 1.00 0.00 N ATOM 536 CA LYS A 37 2.660 7.328 10.701 1.00 0.00 C ATOM 537 C LYS A 37 3.380 7.379 9.357 1.00 0.00 C ATOM 538 O LYS A 37 3.068 8.210 8.504 1.00 0.00 O ATOM 539 CB LYS A 37 1.816 6.055 10.791 1.00 0.00 C ATOM 540 CG LYS A 37 0.947 5.813 9.569 1.00 0.00 C ATOM 541 CD LYS A 37 0.498 4.364 9.482 1.00 0.00 C ATOM 542 CE LYS A 37 -0.681 4.201 8.535 1.00 0.00 C ATOM 543 NZ LYS A 37 -0.261 4.283 7.108 1.00 0.00 N ATOM 0 H LYS A 37 1.412 8.872 10.024 1.00 0.00 H new ATOM 0 HA LYS A 37 3.408 7.318 11.494 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.477 5.200 10.931 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.179 6.113 11.674 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.073 6.464 9.608 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.502 6.078 8.669 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.328 3.745 9.141 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.221 4.008 10.474 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.163 3.241 8.717 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.422 4.974 8.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.102 4.252 6.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.252 5.174 6.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.361 3.480 6.882 1.00 0.00 H new ATOM 557 N THR A 38 4.346 6.484 9.174 1.00 0.00 N ATOM 558 CA THR A 38 5.110 6.427 7.935 1.00 0.00 C ATOM 559 C THR A 38 5.391 4.985 7.528 1.00 0.00 C ATOM 560 O THR A 38 5.565 4.113 8.380 1.00 0.00 O ATOM 561 CB THR A 38 6.447 7.182 8.064 1.00 0.00 C ATOM 562 OG1 THR A 38 7.102 6.813 9.282 1.00 0.00 O ATOM 563 CG2 THR A 38 6.224 8.686 8.037 1.00 0.00 C ATOM 0 H THR A 38 4.617 5.789 9.869 1.00 0.00 H new ATOM 0 HA THR A 38 4.503 6.907 7.167 1.00 0.00 H new ATOM 0 HB THR A 38 7.076 6.909 7.217 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.952 7.296 9.356 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.182 9.198 8.130 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.752 8.967 7.096 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.578 8.973 8.867 1.00 0.00 H new ATOM 571 N GLN A 39 5.436 4.741 6.223 1.00 0.00 N ATOM 572 CA GLN A 39 5.696 3.403 5.704 1.00 0.00 C ATOM 573 C GLN A 39 6.457 3.469 4.384 1.00 0.00 C ATOM 574 O GLN A 39 6.731 4.553 3.868 1.00 0.00 O ATOM 575 CB GLN A 39 4.383 2.643 5.512 1.00 0.00 C ATOM 576 CG GLN A 39 3.441 3.299 4.514 1.00 0.00 C ATOM 577 CD GLN A 39 2.084 2.625 4.463 1.00 0.00 C ATOM 578 OE1 GLN A 39 1.229 2.860 5.318 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.879 1.782 3.458 1.00 0.00 N ATOM 0 H GLN A 39 5.296 5.452 5.505 1.00 0.00 H new ATOM 0 HA GLN A 39 6.311 2.873 6.431 1.00 0.00 H new ATOM 0 HB2 GLN A 39 4.605 1.630 5.178 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.878 2.558 6.474 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.312 4.349 4.778 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.893 3.273 3.522 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.616 1.617 2.772 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.985 1.299 3.372 1.00 0.00 H new ATOM 588 N TYR A 40 6.797 2.304 3.844 1.00 0.00 N ATOM 589 CA TYR A 40 7.529 2.230 2.585 1.00 0.00 C ATOM 590 C TYR A 40 6.585 1.944 1.422 1.00 0.00 C ATOM 591 O TYR A 40 6.563 2.674 0.432 1.00 0.00 O ATOM 592 CB TYR A 40 8.606 1.147 2.661 1.00 0.00 C ATOM 593 CG TYR A 40 9.940 1.653 3.163 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.015 2.491 4.269 1.00 0.00 C ATOM 595 CD2 TYR A 40 11.124 1.294 2.532 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.230 2.956 4.731 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.344 1.754 2.988 1.00 0.00 C ATOM 598 CZ TYR A 40 12.392 2.584 4.088 1.00 0.00 C ATOM 599 OH TYR A 40 13.606 3.045 4.544 1.00 0.00 O ATOM 0 H TYR A 40 6.578 1.398 4.258 1.00 0.00 H new ATOM 0 HA TYR A 40 8.005 3.195 2.413 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.260 0.348 3.317 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.741 0.711 1.671 1.00 0.00 H new ATOM 0 HD1 TYR A 40 9.107 2.784 4.776 1.00 0.00 H new ATOM 0 HD2 TYR A 40 11.090 0.644 1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 40 11.270 3.608 5.591 1.00 0.00 H new ATOM 0 HE2 TYR A 40 13.255 1.465 2.486 1.00 0.00 H new ATOM 0 HH TYR A 40 13.726 3.978 4.268 1.00 0.00 H new ATOM 609 N GLU A 41 5.805 0.875 1.550 1.00 0.00 N ATOM 610 CA GLU A 41 4.858 0.491 0.509 1.00 0.00 C ATOM 611 C GLU A 41 3.871 1.620 0.229 1.00 0.00 C ATOM 612 O GLU A 41 3.035 1.950 1.069 1.00 0.00 O ATOM 613 CB GLU A 41 4.101 -0.774 0.919 1.00 0.00 C ATOM 614 CG GLU A 41 3.106 -1.253 -0.125 1.00 0.00 C ATOM 615 CD GLU A 41 2.655 -2.681 0.111 1.00 0.00 C ATOM 616 OE1 GLU A 41 2.699 -3.133 1.274 1.00 0.00 O ATOM 617 OE2 GLU A 41 2.258 -3.347 -0.868 1.00 0.00 O ATOM 0 H GLU A 41 5.810 0.260 2.364 1.00 0.00 H new ATOM 0 HA GLU A 41 5.421 0.289 -0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.820 -1.570 1.116 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.572 -0.584 1.853 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.236 -0.596 -0.121 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.558 -1.177 -1.114 1.00 0.00 H new ATOM 624 N ASN A 42 3.975 2.209 -0.958 1.00 0.00 N ATOM 625 CA ASN A 42 3.093 3.302 -1.350 1.00 0.00 C ATOM 626 C ASN A 42 1.632 2.938 -1.100 1.00 0.00 C ATOM 627 O ASN A 42 1.199 1.809 -1.333 1.00 0.00 O ATOM 628 CB ASN A 42 3.299 3.647 -2.826 1.00 0.00 C ATOM 629 CG ASN A 42 2.863 5.062 -3.155 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.581 5.231 -3.458 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 3.670 5.991 -3.137 1.00 0.00 N flip ATOM 0 H ASN A 42 4.662 1.947 -1.665 1.00 0.00 H new ATOM 0 HA ASN A 42 3.341 4.172 -0.743 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.352 3.525 -3.081 1.00 0.00 H new ATOM 0 HB3 ASN A 42 2.738 2.944 -3.442 1.00 0.00 H new ATOM 0 HD21 ASN A 42 4.646 5.814 -2.898 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.363 6.938 -3.361 1.00 0.00 H new ATOM 638 N PRO A 43 0.854 3.916 -0.614 1.00 0.00 N ATOM 639 CA PRO A 43 -0.570 3.724 -0.323 1.00 0.00 C ATOM 640 C PRO A 43 -1.403 3.556 -1.589 1.00 0.00 C ATOM 641 O PRO A 43 -2.287 2.701 -1.653 1.00 0.00 O ATOM 642 CB PRO A 43 -0.960 5.012 0.407 1.00 0.00 C ATOM 643 CG PRO A 43 0.019 6.029 -0.070 1.00 0.00 C ATOM 644 CD PRO A 43 1.303 5.285 -0.312 1.00 0.00 C ATOM 0 HA PRO A 43 -0.749 2.818 0.257 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.983 5.306 0.172 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.905 4.886 1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.331 6.510 -0.983 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.157 6.816 0.672 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.866 5.715 -1.140 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.953 5.311 0.563 1.00 0.00 H new ATOM 652 N VAL A 44 -1.115 4.376 -2.594 1.00 0.00 N ATOM 653 CA VAL A 44 -1.837 4.317 -3.860 1.00 0.00 C ATOM 654 C VAL A 44 -1.803 2.911 -4.447 1.00 0.00 C ATOM 655 O VAL A 44 -2.791 2.436 -5.009 1.00 0.00 O ATOM 656 CB VAL A 44 -1.252 5.305 -4.886 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.946 5.151 -6.231 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.370 6.734 -4.377 1.00 0.00 C ATOM 0 H VAL A 44 -0.387 5.089 -2.557 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.870 4.594 -3.649 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.195 5.078 -5.021 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.520 5.857 -6.943 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.805 4.135 -6.599 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.011 5.351 -6.116 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.952 7.419 -5.115 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.420 6.976 -4.212 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.823 6.833 -3.439 1.00 0.00 H new ATOM 668 N LEU A 45 -0.659 2.248 -4.313 1.00 0.00 N ATOM 669 CA LEU A 45 -0.495 0.894 -4.830 1.00 0.00 C ATOM 670 C LEU A 45 -1.284 -0.108 -3.994 1.00 0.00 C ATOM 671 O LEU A 45 -2.043 -0.916 -4.529 1.00 0.00 O ATOM 672 CB LEU A 45 0.986 0.509 -4.845 1.00 0.00 C ATOM 673 CG LEU A 45 1.927 1.489 -5.545 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.375 1.185 -5.190 1.00 0.00 C ATOM 675 CD2 LEU A 45 1.724 1.441 -7.052 1.00 0.00 C ATOM 0 H LEU A 45 0.168 2.626 -3.851 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.881 0.872 -5.849 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.320 0.389 -3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.083 -0.464 -5.327 1.00 0.00 H new ATOM 0 HG LEU A 45 1.693 2.496 -5.200 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.030 1.893 -5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.511 1.273 -4.112 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.622 0.171 -5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.403 2.145 -7.533 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.929 0.434 -7.415 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.695 1.709 -7.289 1.00 0.00 H new ATOM 687 N GLU A 46 -1.101 -0.047 -2.679 1.00 0.00 N ATOM 688 CA GLU A 46 -1.798 -0.949 -1.769 1.00 0.00 C ATOM 689 C GLU A 46 -3.286 -1.016 -2.102 1.00 0.00 C ATOM 690 O GLU A 46 -3.827 -2.090 -2.361 1.00 0.00 O ATOM 691 CB GLU A 46 -1.609 -0.494 -0.320 1.00 0.00 C ATOM 692 CG GLU A 46 -2.494 -1.232 0.670 1.00 0.00 C ATOM 693 CD GLU A 46 -1.906 -2.563 1.099 1.00 0.00 C ATOM 694 OE1 GLU A 46 -0.690 -2.611 1.379 1.00 0.00 O ATOM 695 OE2 GLU A 46 -2.662 -3.555 1.153 1.00 0.00 O ATOM 0 H GLU A 46 -0.477 0.617 -2.220 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.371 -1.945 -1.889 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.566 -0.635 -0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.816 0.574 -0.253 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.649 -0.607 1.550 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.473 -1.399 0.222 1.00 0.00 H new ATOM 702 N ALA A 47 -3.940 0.141 -2.093 1.00 0.00 N ATOM 703 CA ALA A 47 -5.364 0.215 -2.396 1.00 0.00 C ATOM 704 C ALA A 47 -5.686 -0.502 -3.703 1.00 0.00 C ATOM 705 O ALA A 47 -6.421 -1.489 -3.718 1.00 0.00 O ATOM 706 CB ALA A 47 -5.815 1.666 -2.463 1.00 0.00 C ATOM 0 H ALA A 47 -3.507 1.039 -1.879 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.907 -0.286 -1.594 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.880 1.706 -2.690 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.630 2.149 -1.504 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.258 2.184 -3.244 1.00 0.00 H new ATOM 712 N LYS A 48 -5.130 0.001 -4.800 1.00 0.00 N ATOM 713 CA LYS A 48 -5.357 -0.591 -6.114 1.00 0.00 C ATOM 714 C LYS A 48 -4.903 -2.047 -6.140 1.00 0.00 C ATOM 715 O LYS A 48 -5.221 -2.789 -7.069 1.00 0.00 O ATOM 716 CB LYS A 48 -4.615 0.206 -7.189 1.00 0.00 C ATOM 717 CG LYS A 48 -3.215 -0.312 -7.472 1.00 0.00 C ATOM 718 CD LYS A 48 -2.286 0.806 -7.914 1.00 0.00 C ATOM 719 CE LYS A 48 -2.488 1.152 -9.381 1.00 0.00 C ATOM 720 NZ LYS A 48 -2.014 0.062 -10.278 1.00 0.00 N ATOM 0 H LYS A 48 -4.519 0.817 -4.806 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.427 -0.559 -6.320 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.195 0.183 -8.112 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.552 1.249 -6.878 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.814 -0.787 -6.577 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.259 -1.078 -8.247 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.463 1.691 -7.303 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.251 0.507 -7.749 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.545 1.342 -9.567 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.953 2.073 -9.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.881 0.437 -11.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.110 -0.311 -9.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.720 -0.702 -10.299 1.00 0.00 H new ATOM 734 N ARG A 49 -4.159 -2.448 -5.114 1.00 0.00 N ATOM 735 CA ARG A 49 -3.662 -3.816 -5.021 1.00 0.00 C ATOM 736 C ARG A 49 -4.653 -4.704 -4.274 1.00 0.00 C ATOM 737 O ARG A 49 -4.842 -5.870 -4.622 1.00 0.00 O ATOM 738 CB ARG A 49 -2.306 -3.840 -4.314 1.00 0.00 C ATOM 739 CG ARG A 49 -1.637 -5.205 -4.326 1.00 0.00 C ATOM 740 CD ARG A 49 -0.129 -5.089 -4.164 1.00 0.00 C ATOM 741 NE ARG A 49 0.568 -6.271 -4.662 1.00 0.00 N ATOM 742 CZ ARG A 49 0.897 -6.448 -5.936 1.00 0.00 C ATOM 743 NH1 ARG A 49 0.595 -5.523 -6.837 1.00 0.00 N ATOM 744 NH2 ARG A 49 1.531 -7.551 -6.312 1.00 0.00 N ATOM 0 H ARG A 49 -3.887 -1.846 -4.337 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.544 -4.204 -6.033 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.645 -3.116 -4.790 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.439 -3.519 -3.281 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.044 -5.818 -3.522 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -1.865 -5.715 -5.262 1.00 0.00 H new ATOM 0 HD2 ARG A 49 0.226 -4.207 -4.698 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.112 -4.943 -3.111 1.00 0.00 H new ATOM 0 HE ARG A 49 0.816 -7.001 -3.994 1.00 0.00 H new ATOM 0 HH11 ARG A 49 0.109 -4.673 -6.552 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.849 -5.662 -7.815 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.766 -8.264 -5.622 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.783 -7.686 -7.291 1.00 0.00 H new ATOM 758 N LYS A 50 -5.282 -4.146 -3.246 1.00 0.00 N ATOM 759 CA LYS A 50 -6.255 -4.885 -2.450 1.00 0.00 C ATOM 760 C LYS A 50 -7.675 -4.613 -2.935 1.00 0.00 C ATOM 761 O LYS A 50 -8.634 -5.209 -2.445 1.00 0.00 O ATOM 762 CB LYS A 50 -6.127 -4.508 -0.972 1.00 0.00 C ATOM 763 CG LYS A 50 -6.402 -3.041 -0.693 1.00 0.00 C ATOM 764 CD LYS A 50 -6.365 -2.740 0.796 1.00 0.00 C ATOM 765 CE LYS A 50 -7.734 -2.915 1.434 1.00 0.00 C ATOM 766 NZ LYS A 50 -8.014 -4.339 1.766 1.00 0.00 N ATOM 0 H LYS A 50 -5.135 -3.183 -2.944 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.049 -5.949 -2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.819 -5.116 -0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.122 -4.752 -0.629 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.663 -2.427 -1.208 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.378 -2.770 -1.096 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.648 -3.400 1.284 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.017 -1.719 0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.792 -2.313 2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.501 -2.543 0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.641 -4.386 2.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.476 -4.800 0.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.121 -4.828 1.979 1.00 0.00 H new