USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 446 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.202 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc=-0.00197 F(o=-1,f=-0.002) USER MOD Single : A 16 TYR OH : rot 30:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -1.66! C(o=-1.7!,f=-11!) USER MOD Single : A 35 MET CE :methyl 178:sc= 0 (180deg=-0.00629) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.0313 K(o=-0.031,f=-1.3!) USER MOD Single : A 38 CYS SG : rot -94:sc= 0.0661 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -3.28 K(o=-3.3,f=-5.9!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.195 USER MOD Single : A 59 ASN :FLIP amide:sc= 0.007 F(o=-0.54,f=0.007) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -9.609 -4.453 6.047 1.00 0.00 N ATOM 60 CA GLY A 7 -8.423 -4.258 5.233 1.00 0.00 C ATOM 61 C GLY A 7 -7.585 -5.516 5.119 1.00 0.00 C ATOM 62 O GLY A 7 -7.440 -6.265 6.086 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.720 -3.931 4.236 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.818 -3.460 5.663 1.00 0.00 H new ATOM 66 N THR A 8 -7.032 -5.752 3.934 1.00 0.00 N ATOM 67 CA THR A 8 -6.207 -6.930 3.696 1.00 0.00 C ATOM 68 C THR A 8 -4.753 -6.667 4.070 1.00 0.00 C ATOM 69 O THR A 8 -4.195 -5.607 3.785 1.00 0.00 O ATOM 70 CB THR A 8 -6.273 -7.374 2.222 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.632 -7.627 1.848 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.438 -8.625 1.996 1.00 0.00 C ATOM 0 H THR A 8 -7.140 -5.143 3.123 1.00 0.00 H new ATOM 0 HA THR A 8 -6.604 -7.726 4.326 1.00 0.00 H new ATOM 0 HB THR A 8 -5.870 -6.571 1.605 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.666 -7.907 0.909 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.500 -8.919 0.948 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.399 -8.421 2.255 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.816 -9.433 2.623 1.00 0.00 H new ATOM 80 N PRO A 9 -4.122 -7.653 4.725 1.00 0.00 N ATOM 81 CA PRO A 9 -2.723 -7.551 5.151 1.00 0.00 C ATOM 82 C PRO A 9 -1.754 -7.580 3.974 1.00 0.00 C ATOM 83 O PRO A 9 -1.825 -8.465 3.121 1.00 0.00 O ATOM 84 CB PRO A 9 -2.530 -8.788 6.033 1.00 0.00 C ATOM 85 CG PRO A 9 -3.546 -9.762 5.545 1.00 0.00 C ATOM 86 CD PRO A 9 -4.725 -8.943 5.098 1.00 0.00 C ATOM 0 HA PRO A 9 -2.521 -6.610 5.662 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.520 -9.188 5.939 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.682 -8.551 7.086 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.151 -10.358 4.723 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.831 -10.457 6.335 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.239 -9.405 4.255 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.460 -8.828 5.895 1.00 0.00 H new ATOM 94 N TYR A 10 -0.850 -6.607 3.934 1.00 0.00 N ATOM 95 CA TYR A 10 0.132 -6.520 2.860 1.00 0.00 C ATOM 96 C TYR A 10 1.515 -6.189 3.412 1.00 0.00 C ATOM 97 O TYR A 10 1.680 -5.966 4.611 1.00 0.00 O ATOM 98 CB TYR A 10 -0.290 -5.462 1.839 1.00 0.00 C ATOM 99 CG TYR A 10 -1.174 -6.001 0.737 1.00 0.00 C ATOM 100 CD1 TYR A 10 -2.483 -6.386 0.996 1.00 0.00 C ATOM 101 CD2 TYR A 10 -0.698 -6.127 -0.562 1.00 0.00 C ATOM 102 CE1 TYR A 10 -3.294 -6.880 -0.008 1.00 0.00 C ATOM 103 CE2 TYR A 10 -1.502 -6.619 -1.572 1.00 0.00 C ATOM 104 CZ TYR A 10 -2.799 -6.994 -1.290 1.00 0.00 C ATOM 105 OH TYR A 10 -3.603 -7.485 -2.293 1.00 0.00 O ATOM 0 H TYR A 10 -0.777 -5.868 4.633 1.00 0.00 H new ATOM 0 HA TYR A 10 0.181 -7.491 2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.817 -4.660 2.356 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.603 -5.022 1.394 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.874 -6.298 1.999 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.317 -5.835 -0.786 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.310 -7.175 0.210 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.117 -6.709 -2.577 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.103 -7.500 -3.136 1.00 0.00 H new ATOM 115 N ARG A 11 2.506 -6.156 2.526 1.00 0.00 N ATOM 116 CA ARG A 11 3.875 -5.852 2.923 1.00 0.00 C ATOM 117 C ARG A 11 4.595 -5.064 1.833 1.00 0.00 C ATOM 118 O ARG A 11 4.562 -5.436 0.660 1.00 0.00 O ATOM 119 CB ARG A 11 4.640 -7.142 3.224 1.00 0.00 C ATOM 120 CG ARG A 11 6.146 -6.953 3.306 1.00 0.00 C ATOM 121 CD ARG A 11 6.809 -8.088 4.070 1.00 0.00 C ATOM 122 NE ARG A 11 8.201 -8.276 3.670 1.00 0.00 N ATOM 123 CZ ARG A 11 8.569 -8.716 2.472 1.00 0.00 C ATOM 124 NH1 ARG A 11 7.652 -9.010 1.560 1.00 0.00 N ATOM 125 NH2 ARG A 11 9.856 -8.861 2.183 1.00 0.00 N ATOM 0 H ARG A 11 2.386 -6.336 1.529 1.00 0.00 H new ATOM 0 HA ARG A 11 3.838 -5.241 3.825 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.282 -7.555 4.167 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.416 -7.876 2.450 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.562 -6.898 2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.369 -6.005 3.795 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.764 -7.881 5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.255 -9.011 3.901 1.00 0.00 H new ATOM 0 HE ARG A 11 8.931 -8.057 4.348 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.662 -8.898 1.778 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.937 -9.348 0.641 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.564 -8.634 2.881 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.137 -9.199 1.263 1.00 0.00 H new ATOM 139 N ALA A 12 5.244 -3.974 2.228 1.00 0.00 N ATOM 140 CA ALA A 12 5.972 -3.134 1.286 1.00 0.00 C ATOM 141 C ALA A 12 7.332 -3.737 0.951 1.00 0.00 C ATOM 142 O ALA A 12 8.248 -3.719 1.773 1.00 0.00 O ATOM 143 CB ALA A 12 6.139 -1.730 1.848 1.00 0.00 C ATOM 0 H ALA A 12 5.280 -3.652 3.195 1.00 0.00 H new ATOM 0 HA ALA A 12 5.391 -3.077 0.365 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.685 -1.114 1.133 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.158 -1.292 2.030 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.694 -1.777 2.785 1.00 0.00 H new ATOM 149 N MET A 13 7.456 -4.271 -0.260 1.00 0.00 N ATOM 150 CA MET A 13 8.706 -4.879 -0.702 1.00 0.00 C ATOM 151 C MET A 13 9.815 -3.836 -0.794 1.00 0.00 C ATOM 152 O MET A 13 10.993 -4.152 -0.621 1.00 0.00 O ATOM 153 CB MET A 13 8.515 -5.559 -2.059 1.00 0.00 C ATOM 154 CG MET A 13 7.355 -6.541 -2.089 1.00 0.00 C ATOM 155 SD MET A 13 7.541 -7.796 -3.371 1.00 0.00 S ATOM 156 CE MET A 13 6.927 -6.911 -4.802 1.00 0.00 C ATOM 0 H MET A 13 6.707 -4.295 -0.952 1.00 0.00 H new ATOM 0 HA MET A 13 8.997 -5.629 0.034 1.00 0.00 H new ATOM 0 HB2 MET A 13 8.353 -4.795 -2.819 1.00 0.00 H new ATOM 0 HB3 MET A 13 9.432 -6.084 -2.325 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.272 -7.029 -1.118 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.426 -5.995 -2.252 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.978 -7.557 -5.679 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.893 -6.614 -4.630 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.536 -6.023 -4.970 1.00 0.00 H new ATOM 166 N TYR A 14 9.432 -2.594 -1.069 1.00 0.00 N ATOM 167 CA TYR A 14 10.395 -1.506 -1.187 1.00 0.00 C ATOM 168 C TYR A 14 9.834 -0.216 -0.597 1.00 0.00 C ATOM 169 O TYR A 14 8.639 0.058 -0.700 1.00 0.00 O ATOM 170 CB TYR A 14 10.773 -1.287 -2.653 1.00 0.00 C ATOM 171 CG TYR A 14 10.828 -2.564 -3.460 1.00 0.00 C ATOM 172 CD1 TYR A 14 11.851 -3.486 -3.270 1.00 0.00 C ATOM 173 CD2 TYR A 14 9.859 -2.849 -4.414 1.00 0.00 C ATOM 174 CE1 TYR A 14 11.906 -4.653 -4.006 1.00 0.00 C ATOM 175 CE2 TYR A 14 9.906 -4.015 -5.154 1.00 0.00 C ATOM 176 CZ TYR A 14 10.931 -4.914 -4.947 1.00 0.00 C ATOM 177 OH TYR A 14 10.982 -6.076 -5.682 1.00 0.00 O ATOM 0 H TYR A 14 8.461 -2.316 -1.214 1.00 0.00 H new ATOM 0 HA TYR A 14 11.288 -1.783 -0.626 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.051 -0.610 -3.109 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.745 -0.795 -2.700 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.616 -3.286 -2.534 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.055 -2.147 -4.580 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.708 -5.358 -3.846 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.144 -4.221 -5.891 1.00 0.00 H new ATOM 0 HH TYR A 14 10.221 -6.106 -6.299 1.00 0.00 H new ATOM 187 N GLN A 15 10.707 0.573 0.022 1.00 0.00 N ATOM 188 CA GLN A 15 10.300 1.834 0.629 1.00 0.00 C ATOM 189 C GLN A 15 9.842 2.827 -0.434 1.00 0.00 C ATOM 190 O GLN A 15 10.405 2.885 -1.527 1.00 0.00 O ATOM 191 CB GLN A 15 11.452 2.431 1.439 1.00 0.00 C ATOM 192 CG GLN A 15 11.092 3.727 2.146 1.00 0.00 C ATOM 193 CD GLN A 15 12.288 4.636 2.344 1.00 0.00 C ATOM 194 OE1 GLN A 15 12.841 4.634 3.552 1.00 0.00 O flip ATOM 195 NE2 GLN A 15 12.713 5.333 1.422 1.00 0.00 N flip ATOM 0 H GLN A 15 11.700 0.361 0.116 1.00 0.00 H new ATOM 0 HA GLN A 15 9.463 1.632 1.297 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.780 1.702 2.180 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.297 2.612 0.774 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.333 4.253 1.567 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.651 3.497 3.116 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.258 5.304 0.509 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.520 5.939 1.571 1.00 0.00 H new ATOM 204 N TYR A 16 8.818 3.607 -0.106 1.00 0.00 N ATOM 205 CA TYR A 16 8.283 4.596 -1.034 1.00 0.00 C ATOM 206 C TYR A 16 8.471 6.010 -0.492 1.00 0.00 C ATOM 207 O TYR A 16 8.364 6.244 0.712 1.00 0.00 O ATOM 208 CB TYR A 16 6.799 4.331 -1.295 1.00 0.00 C ATOM 209 CG TYR A 16 6.175 5.298 -2.276 1.00 0.00 C ATOM 210 CD1 TYR A 16 6.395 5.172 -3.642 1.00 0.00 C ATOM 211 CD2 TYR A 16 5.363 6.336 -1.836 1.00 0.00 C ATOM 212 CE1 TYR A 16 5.827 6.054 -4.541 1.00 0.00 C ATOM 213 CE2 TYR A 16 4.789 7.222 -2.729 1.00 0.00 C ATOM 214 CZ TYR A 16 5.025 7.076 -4.080 1.00 0.00 C ATOM 215 OH TYR A 16 4.456 7.956 -4.973 1.00 0.00 O ATOM 0 H TYR A 16 8.342 3.573 0.795 1.00 0.00 H new ATOM 0 HA TYR A 16 8.831 4.510 -1.972 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.681 3.316 -1.673 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.257 4.384 -0.351 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.021 4.371 -4.007 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.177 6.453 -0.779 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.010 5.943 -5.600 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.160 8.023 -2.371 1.00 0.00 H new ATOM 0 HH TYR A 16 4.299 7.500 -5.826 1.00 0.00 H new ATOM 225 N ARG A 17 8.751 6.949 -1.390 1.00 0.00 N ATOM 226 CA ARG A 17 8.954 8.340 -1.003 1.00 0.00 C ATOM 227 C ARG A 17 7.861 9.231 -1.585 1.00 0.00 C ATOM 228 O ARG A 17 8.001 9.801 -2.668 1.00 0.00 O ATOM 229 CB ARG A 17 10.327 8.826 -1.472 1.00 0.00 C ATOM 230 CG ARG A 17 11.483 8.244 -0.676 1.00 0.00 C ATOM 231 CD ARG A 17 12.663 9.202 -0.624 1.00 0.00 C ATOM 232 NE ARG A 17 13.752 8.687 0.201 1.00 0.00 N ATOM 233 CZ ARG A 17 14.575 7.720 -0.188 1.00 0.00 C ATOM 234 NH1 ARG A 17 14.435 7.167 -1.384 1.00 0.00 N ATOM 235 NH2 ARG A 17 15.542 7.305 0.621 1.00 0.00 N ATOM 0 H ARG A 17 8.842 6.772 -2.390 1.00 0.00 H new ATOM 0 HA ARG A 17 8.907 8.400 0.084 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.455 8.568 -2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.361 9.913 -1.404 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.151 8.019 0.338 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.797 7.302 -1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.028 9.382 -1.635 1.00 0.00 H new ATOM 0 HD3 ARG A 17 12.332 10.163 -0.229 1.00 0.00 H new ATOM 0 HE ARG A 17 13.888 9.092 1.127 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.694 7.484 -2.009 1.00 0.00 H new ATOM 0 HH12 ARG A 17 15.069 6.425 -1.680 1.00 0.00 H new ATOM 0 HH21 ARG A 17 15.653 7.729 1.542 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.174 6.562 0.322 1.00 0.00 H new ATOM 249 N PRO A 18 6.746 9.356 -0.851 1.00 0.00 N ATOM 250 CA PRO A 18 5.607 10.177 -1.274 1.00 0.00 C ATOM 251 C PRO A 18 5.920 11.668 -1.231 1.00 0.00 C ATOM 252 O PRO A 18 6.229 12.216 -0.173 1.00 0.00 O ATOM 253 CB PRO A 18 4.520 9.828 -0.254 1.00 0.00 C ATOM 254 CG PRO A 18 5.265 9.380 0.955 1.00 0.00 C ATOM 255 CD PRO A 18 6.510 8.706 0.449 1.00 0.00 C ATOM 0 HA PRO A 18 5.321 9.977 -2.307 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.891 10.691 -0.034 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.864 9.042 -0.628 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.513 10.226 1.596 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.664 8.693 1.551 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.350 8.851 1.129 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.369 7.631 0.341 1.00 0.00 H new ATOM 263 N GLN A 19 5.837 12.320 -2.386 1.00 0.00 N ATOM 264 CA GLN A 19 6.111 13.749 -2.479 1.00 0.00 C ATOM 265 C GLN A 19 5.098 14.551 -1.670 1.00 0.00 C ATOM 266 O GLN A 19 5.429 15.587 -1.095 1.00 0.00 O ATOM 267 CB GLN A 19 6.088 14.200 -3.940 1.00 0.00 C ATOM 268 CG GLN A 19 7.031 13.413 -4.835 1.00 0.00 C ATOM 269 CD GLN A 19 6.598 13.420 -6.288 1.00 0.00 C ATOM 270 OE1 GLN A 19 6.505 14.475 -6.916 1.00 0.00 O ATOM 271 NE2 GLN A 19 6.331 12.238 -6.832 1.00 0.00 N ATOM 0 H GLN A 19 5.582 11.881 -3.271 1.00 0.00 H new ATOM 0 HA GLN A 19 7.103 13.931 -2.066 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.072 14.106 -4.325 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.351 15.257 -3.989 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.034 13.832 -4.757 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.087 12.383 -4.481 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.421 11.388 -6.275 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.036 12.180 -7.807 1.00 0.00 H new ATOM 280 N ASN A 20 3.861 14.065 -1.630 1.00 0.00 N ATOM 281 CA ASN A 20 2.799 14.738 -0.892 1.00 0.00 C ATOM 282 C ASN A 20 2.284 13.859 0.243 1.00 0.00 C ATOM 283 O ASN A 20 2.574 12.664 0.296 1.00 0.00 O ATOM 284 CB ASN A 20 1.648 15.102 -1.832 1.00 0.00 C ATOM 285 CG ASN A 20 1.262 13.954 -2.745 1.00 0.00 C ATOM 286 OD1 ASN A 20 2.109 13.159 -3.152 1.00 0.00 O ATOM 287 ND2 ASN A 20 -0.022 13.864 -3.072 1.00 0.00 N ATOM 0 H ASN A 20 3.570 13.208 -2.100 1.00 0.00 H new ATOM 0 HA ASN A 20 3.212 15.651 -0.462 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.781 15.401 -1.242 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.934 15.963 -2.436 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.341 13.113 -3.684 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.689 14.546 -2.711 1.00 0.00 H new ATOM 294 N GLU A 21 1.518 14.459 1.149 1.00 0.00 N ATOM 295 CA GLU A 21 0.963 13.730 2.283 1.00 0.00 C ATOM 296 C GLU A 21 -0.106 12.742 1.824 1.00 0.00 C ATOM 297 O GLU A 21 -0.191 11.623 2.331 1.00 0.00 O ATOM 298 CB GLU A 21 0.368 14.704 3.302 1.00 0.00 C ATOM 299 CG GLU A 21 -0.718 15.598 2.728 1.00 0.00 C ATOM 300 CD GLU A 21 -1.268 16.576 3.748 1.00 0.00 C ATOM 301 OE1 GLU A 21 -0.487 17.409 4.253 1.00 0.00 O ATOM 302 OE2 GLU A 21 -2.480 16.509 4.041 1.00 0.00 O ATOM 0 H GLU A 21 1.268 15.447 1.120 1.00 0.00 H new ATOM 0 HA GLU A 21 1.772 13.171 2.754 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.044 14.137 4.137 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.166 15.328 3.704 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.317 16.152 1.879 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.531 14.978 2.349 1.00 0.00 H new ATOM 309 N ASP A 22 -0.920 13.164 0.863 1.00 0.00 N ATOM 310 CA ASP A 22 -1.984 12.317 0.335 1.00 0.00 C ATOM 311 C ASP A 22 -1.494 10.885 0.146 1.00 0.00 C ATOM 312 O ASP A 22 -2.151 9.934 0.569 1.00 0.00 O ATOM 313 CB ASP A 22 -2.495 12.874 -0.995 1.00 0.00 C ATOM 314 CG ASP A 22 -2.967 14.310 -0.878 1.00 0.00 C ATOM 315 OD1 ASP A 22 -2.107 15.210 -0.764 1.00 0.00 O ATOM 316 OD2 ASP A 22 -4.195 14.535 -0.901 1.00 0.00 O ATOM 0 H ASP A 22 -0.864 14.087 0.433 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.802 12.310 1.056 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.701 12.815 -1.739 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.316 12.253 -1.354 1.00 0.00 H new ATOM 321 N GLU A 23 -0.338 10.739 -0.493 1.00 0.00 N ATOM 322 CA GLU A 23 0.238 9.422 -0.739 1.00 0.00 C ATOM 323 C GLU A 23 0.763 8.808 0.555 1.00 0.00 C ATOM 324 O GLU A 23 1.334 9.501 1.398 1.00 0.00 O ATOM 325 CB GLU A 23 1.368 9.518 -1.766 1.00 0.00 C ATOM 326 CG GLU A 23 0.958 10.204 -3.059 1.00 0.00 C ATOM 327 CD GLU A 23 2.055 10.179 -4.105 1.00 0.00 C ATOM 328 OE1 GLU A 23 3.089 10.847 -3.896 1.00 0.00 O ATOM 329 OE2 GLU A 23 1.880 9.491 -5.133 1.00 0.00 O ATOM 0 H GLU A 23 0.218 11.516 -0.850 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.548 8.778 -1.134 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.203 10.062 -1.325 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.726 8.514 -1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.069 9.716 -3.459 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.686 11.238 -2.847 1.00 0.00 H new ATOM 336 N LEU A 24 0.566 7.503 0.706 1.00 0.00 N ATOM 337 CA LEU A 24 1.019 6.793 1.898 1.00 0.00 C ATOM 338 C LEU A 24 2.461 6.324 1.736 1.00 0.00 C ATOM 339 O LEU A 24 2.796 5.637 0.772 1.00 0.00 O ATOM 340 CB LEU A 24 0.110 5.596 2.179 1.00 0.00 C ATOM 341 CG LEU A 24 0.150 5.042 3.604 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.476 6.029 4.577 1.00 0.00 C ATOM 343 CD2 LEU A 24 -0.561 3.698 3.674 1.00 0.00 C ATOM 0 H LEU A 24 0.096 6.915 0.018 1.00 0.00 H new ATOM 0 HA LEU A 24 0.973 7.482 2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.916 5.883 1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.377 4.794 1.491 1.00 0.00 H new ATOM 0 HG LEU A 24 1.192 4.894 3.887 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.439 5.618 5.586 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.075 6.969 4.547 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.514 6.208 4.296 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.523 3.319 4.695 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.601 3.820 3.371 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.069 2.991 3.006 1.00 0.00 H new ATOM 355 N GLU A 25 3.310 6.698 2.689 1.00 0.00 N ATOM 356 CA GLU A 25 4.716 6.313 2.652 1.00 0.00 C ATOM 357 C GLU A 25 4.886 4.839 3.005 1.00 0.00 C ATOM 358 O GLU A 25 4.179 4.308 3.862 1.00 0.00 O ATOM 359 CB GLU A 25 5.529 7.178 3.618 1.00 0.00 C ATOM 360 CG GLU A 25 7.032 6.999 3.477 1.00 0.00 C ATOM 361 CD GLU A 25 7.806 7.665 4.598 1.00 0.00 C ATOM 362 OE1 GLU A 25 7.781 8.911 4.677 1.00 0.00 O ATOM 363 OE2 GLU A 25 8.437 6.940 5.396 1.00 0.00 O ATOM 0 H GLU A 25 3.049 7.266 3.495 1.00 0.00 H new ATOM 0 HA GLU A 25 5.083 6.470 1.638 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.279 8.226 3.452 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.237 6.938 4.641 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.267 5.935 3.460 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.355 7.412 2.522 1.00 0.00 H new ATOM 370 N LEU A 26 5.830 4.182 2.339 1.00 0.00 N ATOM 371 CA LEU A 26 6.094 2.768 2.581 1.00 0.00 C ATOM 372 C LEU A 26 7.554 2.544 2.961 1.00 0.00 C ATOM 373 O LEU A 26 8.424 3.348 2.624 1.00 0.00 O ATOM 374 CB LEU A 26 5.746 1.944 1.339 1.00 0.00 C ATOM 375 CG LEU A 26 4.281 1.974 0.903 1.00 0.00 C ATOM 376 CD1 LEU A 26 4.123 1.358 -0.479 1.00 0.00 C ATOM 377 CD2 LEU A 26 3.408 1.249 1.916 1.00 0.00 C ATOM 0 H LEU A 26 6.425 4.606 1.627 1.00 0.00 H new ATOM 0 HA LEU A 26 5.468 2.444 3.412 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.358 2.298 0.510 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.028 0.908 1.524 1.00 0.00 H new ATOM 0 HG LEU A 26 3.957 3.014 0.854 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.074 1.388 -0.773 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.718 1.921 -1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.464 0.323 -0.457 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.369 1.281 1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.731 0.211 1.998 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.498 1.735 2.888 1.00 0.00 H new ATOM 389 N ARG A 27 7.816 1.446 3.663 1.00 0.00 N ATOM 390 CA ARG A 27 9.171 1.116 4.088 1.00 0.00 C ATOM 391 C ARG A 27 9.464 -0.365 3.868 1.00 0.00 C ATOM 392 O ARG A 27 8.665 -1.226 4.235 1.00 0.00 O ATOM 393 CB ARG A 27 9.366 1.472 5.563 1.00 0.00 C ATOM 394 CG ARG A 27 10.682 0.976 6.140 1.00 0.00 C ATOM 395 CD ARG A 27 11.791 2.000 5.957 1.00 0.00 C ATOM 396 NE ARG A 27 11.725 3.063 6.956 1.00 0.00 N ATOM 397 CZ ARG A 27 12.653 4.004 7.091 1.00 0.00 C ATOM 398 NH1 ARG A 27 13.712 4.014 6.294 1.00 0.00 N ATOM 399 NH2 ARG A 27 12.522 4.938 8.024 1.00 0.00 N ATOM 0 H ARG A 27 7.108 0.770 3.949 1.00 0.00 H new ATOM 0 HA ARG A 27 9.867 1.700 3.485 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.314 2.555 5.677 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.544 1.051 6.142 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.557 0.759 7.201 1.00 0.00 H new ATOM 0 HG3 ARG A 27 10.964 0.042 5.655 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.758 1.502 6.021 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.722 2.435 4.960 1.00 0.00 H new ATOM 0 HE ARG A 27 10.922 3.084 7.585 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.816 3.298 5.575 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.423 4.738 6.400 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.708 4.934 8.639 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.235 5.660 8.127 1.00 0.00 H new ATOM 413 N GLU A 28 10.613 -0.653 3.266 1.00 0.00 N ATOM 414 CA GLU A 28 11.010 -2.030 2.996 1.00 0.00 C ATOM 415 C GLU A 28 10.866 -2.892 4.246 1.00 0.00 C ATOM 416 O GLU A 28 11.646 -2.773 5.190 1.00 0.00 O ATOM 417 CB GLU A 28 12.455 -2.078 2.494 1.00 0.00 C ATOM 418 CG GLU A 28 12.875 -3.446 1.981 1.00 0.00 C ATOM 419 CD GLU A 28 14.377 -3.567 1.807 1.00 0.00 C ATOM 420 OE1 GLU A 28 14.929 -2.874 0.926 1.00 0.00 O ATOM 421 OE2 GLU A 28 14.999 -4.354 2.550 1.00 0.00 O ATOM 0 H GLU A 28 11.285 0.048 2.956 1.00 0.00 H new ATOM 0 HA GLU A 28 10.351 -2.427 2.224 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.578 -1.346 1.696 1.00 0.00 H new ATOM 0 HB3 GLU A 28 13.122 -1.782 3.303 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.530 -4.212 2.676 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.386 -3.638 1.026 1.00 0.00 H new ATOM 428 N GLY A 29 9.860 -3.763 4.245 1.00 0.00 N ATOM 429 CA GLY A 29 9.630 -4.633 5.383 1.00 0.00 C ATOM 430 C GLY A 29 8.586 -4.080 6.333 1.00 0.00 C ATOM 431 O GLY A 29 8.705 -4.226 7.550 1.00 0.00 O ATOM 0 H GLY A 29 9.201 -3.881 3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.312 -5.613 5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.567 -4.777 5.921 1.00 0.00 H new ATOM 435 N ASP A 30 7.561 -3.443 5.778 1.00 0.00 N ATOM 436 CA ASP A 30 6.492 -2.867 6.584 1.00 0.00 C ATOM 437 C ASP A 30 5.134 -3.420 6.161 1.00 0.00 C ATOM 438 O ASP A 30 4.894 -3.667 4.980 1.00 0.00 O ATOM 439 CB ASP A 30 6.496 -1.342 6.460 1.00 0.00 C ATOM 440 CG ASP A 30 7.433 -0.683 7.453 1.00 0.00 C ATOM 441 OD1 ASP A 30 8.458 -1.304 7.805 1.00 0.00 O ATOM 442 OD2 ASP A 30 7.142 0.454 7.878 1.00 0.00 O ATOM 0 H ASP A 30 7.448 -3.313 4.773 1.00 0.00 H new ATOM 0 HA ASP A 30 6.668 -3.140 7.625 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.790 -1.063 5.448 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.485 -0.965 6.614 1.00 0.00 H new ATOM 447 N ARG A 31 4.251 -3.612 7.135 1.00 0.00 N ATOM 448 CA ARG A 31 2.918 -4.138 6.865 1.00 0.00 C ATOM 449 C ARG A 31 2.003 -3.047 6.318 1.00 0.00 C ATOM 450 O ARG A 31 2.189 -1.864 6.607 1.00 0.00 O ATOM 451 CB ARG A 31 2.314 -4.735 8.137 1.00 0.00 C ATOM 452 CG ARG A 31 2.939 -6.059 8.546 1.00 0.00 C ATOM 453 CD ARG A 31 2.286 -7.229 7.827 1.00 0.00 C ATOM 454 NE ARG A 31 2.492 -8.490 8.534 1.00 0.00 N ATOM 455 CZ ARG A 31 1.707 -9.551 8.388 1.00 0.00 C ATOM 456 NH1 ARG A 31 0.669 -9.504 7.564 1.00 0.00 N ATOM 457 NH2 ARG A 31 1.959 -10.663 9.066 1.00 0.00 N ATOM 0 H ARG A 31 4.434 -3.411 8.118 1.00 0.00 H new ATOM 0 HA ARG A 31 3.010 -4.921 6.113 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.429 -4.021 8.953 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.244 -4.879 7.988 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.006 -6.043 8.323 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.840 -6.192 9.623 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.217 -7.041 7.725 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.693 -7.308 6.819 1.00 0.00 H new ATOM 0 HE ARG A 31 3.282 -8.560 9.175 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.472 -8.651 7.040 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.068 -10.321 7.454 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.757 -10.704 9.700 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.355 -11.477 8.953 1.00 0.00 H new ATOM 471 N VAL A 32 1.015 -3.451 5.526 1.00 0.00 N ATOM 472 CA VAL A 32 0.071 -2.508 4.939 1.00 0.00 C ATOM 473 C VAL A 32 -1.350 -3.059 4.976 1.00 0.00 C ATOM 474 O VAL A 32 -1.583 -4.226 4.661 1.00 0.00 O ATOM 475 CB VAL A 32 0.443 -2.174 3.482 1.00 0.00 C ATOM 476 CG1 VAL A 32 -0.486 -1.107 2.925 1.00 0.00 C ATOM 477 CG2 VAL A 32 1.895 -1.729 3.392 1.00 0.00 C ATOM 0 H VAL A 32 0.848 -4.426 5.276 1.00 0.00 H new ATOM 0 HA VAL A 32 0.120 -1.597 5.536 1.00 0.00 H new ATOM 0 HB VAL A 32 0.325 -3.074 2.879 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.208 -0.884 1.895 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.514 -1.469 2.953 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.403 -0.202 3.527 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.141 -1.497 2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.042 -0.841 4.007 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.544 -2.529 3.748 1.00 0.00 H new ATOM 487 N ASP A 33 -2.297 -2.211 5.361 1.00 0.00 N ATOM 488 CA ASP A 33 -3.698 -2.612 5.437 1.00 0.00 C ATOM 489 C ASP A 33 -4.481 -2.079 4.242 1.00 0.00 C ATOM 490 O ASP A 33 -5.171 -1.064 4.341 1.00 0.00 O ATOM 491 CB ASP A 33 -4.324 -2.109 6.739 1.00 0.00 C ATOM 492 CG ASP A 33 -5.464 -2.990 7.211 1.00 0.00 C ATOM 493 OD1 ASP A 33 -5.345 -4.228 7.094 1.00 0.00 O ATOM 494 OD2 ASP A 33 -6.474 -2.441 7.699 1.00 0.00 O ATOM 0 H ASP A 33 -2.121 -1.242 5.625 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.741 -3.701 5.419 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.558 -2.064 7.513 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.690 -1.093 6.594 1.00 0.00 H new ATOM 499 N VAL A 34 -4.369 -2.769 3.112 1.00 0.00 N ATOM 500 CA VAL A 34 -5.067 -2.366 1.897 1.00 0.00 C ATOM 501 C VAL A 34 -6.579 -2.415 2.090 1.00 0.00 C ATOM 502 O VAL A 34 -7.101 -3.307 2.758 1.00 0.00 O ATOM 503 CB VAL A 34 -4.684 -3.263 0.705 1.00 0.00 C ATOM 504 CG1 VAL A 34 -5.691 -3.110 -0.424 1.00 0.00 C ATOM 505 CG2 VAL A 34 -3.278 -2.937 0.224 1.00 0.00 C ATOM 0 H VAL A 34 -3.801 -3.610 3.012 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.763 -1.341 1.683 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.699 -4.302 1.035 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.404 -3.751 -1.257 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.681 -3.397 -0.070 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.711 -2.072 -0.755 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.023 -3.580 -0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.233 -1.894 -0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.568 -3.103 1.035 1.00 0.00 H new ATOM 515 N MET A 35 -7.276 -1.450 1.499 1.00 0.00 N ATOM 516 CA MET A 35 -8.729 -1.384 1.605 1.00 0.00 C ATOM 517 C MET A 35 -9.381 -1.533 0.234 1.00 0.00 C ATOM 518 O MET A 35 -10.216 -2.413 0.027 1.00 0.00 O ATOM 519 CB MET A 35 -9.156 -0.061 2.244 1.00 0.00 C ATOM 520 CG MET A 35 -8.794 0.047 3.717 1.00 0.00 C ATOM 521 SD MET A 35 -9.790 1.271 4.589 1.00 0.00 S ATOM 522 CE MET A 35 -8.856 1.448 6.107 1.00 0.00 C ATOM 0 H MET A 35 -6.859 -0.704 0.942 1.00 0.00 H new ATOM 0 HA MET A 35 -9.060 -2.208 2.237 1.00 0.00 H new ATOM 0 HB2 MET A 35 -8.690 0.762 1.702 1.00 0.00 H new ATOM 0 HB3 MET A 35 -10.234 0.055 2.134 1.00 0.00 H new ATOM 0 HG2 MET A 35 -8.924 -0.926 4.191 1.00 0.00 H new ATOM 0 HG3 MET A 35 -7.740 0.309 3.810 1.00 0.00 H new ATOM 0 HE1 MET A 35 -9.328 2.201 6.739 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.834 0.494 6.634 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.837 1.757 5.873 1.00 0.00 H new ATOM 532 N GLN A 36 -8.994 -0.667 -0.698 1.00 0.00 N ATOM 533 CA GLN A 36 -9.543 -0.703 -2.048 1.00 0.00 C ATOM 534 C GLN A 36 -8.453 -1.010 -3.071 1.00 0.00 C ATOM 535 O GLN A 36 -7.292 -0.651 -2.879 1.00 0.00 O ATOM 536 CB GLN A 36 -10.214 0.629 -2.385 1.00 0.00 C ATOM 537 CG GLN A 36 -10.912 0.635 -3.735 1.00 0.00 C ATOM 538 CD GLN A 36 -12.349 0.159 -3.651 1.00 0.00 C ATOM 539 OE1 GLN A 36 -13.257 0.937 -3.356 1.00 0.00 O ATOM 540 NE2 GLN A 36 -12.563 -1.125 -3.910 1.00 0.00 N ATOM 0 H GLN A 36 -8.303 0.067 -0.543 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.288 -1.497 -2.088 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -10.941 0.867 -1.608 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.463 1.419 -2.370 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.891 1.644 -4.146 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.362 -0.003 -4.427 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.781 -1.734 -4.150 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.510 -1.503 -3.869 1.00 0.00 H new ATOM 549 N GLN A 37 -8.836 -1.677 -4.155 1.00 0.00 N ATOM 550 CA GLN A 37 -7.891 -2.032 -5.206 1.00 0.00 C ATOM 551 C GLN A 37 -8.254 -1.347 -6.519 1.00 0.00 C ATOM 552 O GLN A 37 -9.388 -1.447 -6.990 1.00 0.00 O ATOM 553 CB GLN A 37 -7.858 -3.549 -5.400 1.00 0.00 C ATOM 554 CG GLN A 37 -7.887 -4.330 -4.096 1.00 0.00 C ATOM 555 CD GLN A 37 -7.387 -5.752 -4.257 1.00 0.00 C ATOM 556 OE1 GLN A 37 -6.399 -6.001 -4.947 1.00 0.00 O ATOM 557 NE2 GLN A 37 -8.070 -6.695 -3.618 1.00 0.00 N ATOM 0 H GLN A 37 -9.794 -1.982 -4.328 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.902 -1.690 -4.901 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.710 -3.847 -6.011 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.958 -3.817 -5.954 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.275 -3.815 -3.355 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.906 -4.349 -3.711 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.884 -6.444 -3.057 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.781 -7.671 -3.689 1.00 0.00 H new ATOM 566 N CYS A 38 -7.286 -0.652 -7.106 1.00 0.00 N ATOM 567 CA CYS A 38 -7.504 0.051 -8.365 1.00 0.00 C ATOM 568 C CYS A 38 -7.241 -0.868 -9.554 1.00 0.00 C ATOM 569 O CYS A 38 -6.560 -1.886 -9.425 1.00 0.00 O ATOM 570 CB CYS A 38 -6.603 1.283 -8.448 1.00 0.00 C ATOM 571 SG CYS A 38 -7.266 2.616 -9.475 1.00 0.00 S ATOM 0 H CYS A 38 -6.342 -0.560 -6.730 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.546 0.369 -8.399 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.434 1.665 -7.441 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.632 0.984 -8.843 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.788 2.515 -10.680 1.00 0.00 H new ATOM 577 N ASP A 39 -7.785 -0.504 -10.709 1.00 0.00 N ATOM 578 CA ASP A 39 -7.610 -1.295 -11.921 1.00 0.00 C ATOM 579 C ASP A 39 -6.304 -0.934 -12.622 1.00 0.00 C ATOM 580 O ASP A 39 -5.709 -1.762 -13.312 1.00 0.00 O ATOM 581 CB ASP A 39 -8.789 -1.081 -12.871 1.00 0.00 C ATOM 582 CG ASP A 39 -8.891 0.352 -13.354 1.00 0.00 C ATOM 583 OD1 ASP A 39 -8.709 1.271 -12.528 1.00 0.00 O ATOM 584 OD2 ASP A 39 -9.151 0.555 -14.558 1.00 0.00 O ATOM 0 H ASP A 39 -8.352 0.335 -10.832 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.570 -2.346 -11.636 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -8.685 -1.744 -13.730 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -9.714 -1.358 -12.365 1.00 0.00 H new ATOM 589 N ASP A 40 -5.865 0.307 -12.441 1.00 0.00 N ATOM 590 CA ASP A 40 -4.630 0.778 -13.056 1.00 0.00 C ATOM 591 C ASP A 40 -3.425 0.021 -12.506 1.00 0.00 C ATOM 592 O ASP A 40 -2.459 -0.234 -13.223 1.00 0.00 O ATOM 593 CB ASP A 40 -4.457 2.279 -12.817 1.00 0.00 C ATOM 594 CG ASP A 40 -5.651 3.083 -13.292 1.00 0.00 C ATOM 595 OD1 ASP A 40 -6.791 2.715 -12.939 1.00 0.00 O ATOM 596 OD2 ASP A 40 -5.446 4.079 -14.017 1.00 0.00 O ATOM 0 H ASP A 40 -6.346 1.005 -11.873 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.694 0.593 -14.128 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.302 2.459 -11.753 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.561 2.625 -13.333 1.00 0.00 H new ATOM 601 N GLY A 41 -3.491 -0.337 -11.227 1.00 0.00 N ATOM 602 CA GLY A 41 -2.399 -1.060 -10.602 1.00 0.00 C ATOM 603 C GLY A 41 -1.949 -0.422 -9.303 1.00 0.00 C ATOM 604 O GLY A 41 -0.808 -0.603 -8.878 1.00 0.00 O ATOM 0 H GLY A 41 -4.281 -0.139 -10.613 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.710 -2.087 -10.410 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.556 -1.106 -11.292 1.00 0.00 H new ATOM 608 N TRP A 42 -2.846 0.327 -8.672 1.00 0.00 N ATOM 609 CA TRP A 42 -2.533 0.996 -7.414 1.00 0.00 C ATOM 610 C TRP A 42 -3.433 0.492 -6.291 1.00 0.00 C ATOM 611 O TRP A 42 -4.569 0.082 -6.530 1.00 0.00 O ATOM 612 CB TRP A 42 -2.687 2.510 -7.566 1.00 0.00 C ATOM 613 CG TRP A 42 -1.447 3.186 -8.068 1.00 0.00 C ATOM 614 CD1 TRP A 42 -0.807 2.950 -9.252 1.00 0.00 C ATOM 615 CD2 TRP A 42 -0.696 4.205 -7.400 1.00 0.00 C ATOM 616 NE1 TRP A 42 0.296 3.762 -9.360 1.00 0.00 N ATOM 617 CE2 TRP A 42 0.386 4.542 -8.237 1.00 0.00 C ATOM 618 CE3 TRP A 42 -0.833 4.868 -6.177 1.00 0.00 C ATOM 619 CZ2 TRP A 42 1.324 5.510 -7.888 1.00 0.00 C ATOM 620 CZ3 TRP A 42 0.099 5.828 -5.832 1.00 0.00 C ATOM 621 CH2 TRP A 42 1.165 6.143 -6.685 1.00 0.00 C ATOM 0 H TRP A 42 -3.795 0.486 -9.010 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.499 0.767 -7.157 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.508 2.717 -8.252 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.961 2.939 -6.602 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.122 2.231 -9.994 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.943 3.781 -10.148 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -1.653 4.634 -5.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.148 5.753 -8.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.004 6.345 -4.888 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.875 6.900 -6.387 1.00 0.00 H new ATOM 632 N PHE A 43 -2.918 0.524 -5.067 1.00 0.00 N ATOM 633 CA PHE A 43 -3.676 0.069 -3.907 1.00 0.00 C ATOM 634 C PHE A 43 -3.880 1.207 -2.910 1.00 0.00 C ATOM 635 O PHE A 43 -2.969 1.994 -2.654 1.00 0.00 O ATOM 636 CB PHE A 43 -2.956 -1.097 -3.226 1.00 0.00 C ATOM 637 CG PHE A 43 -2.942 -2.354 -4.048 1.00 0.00 C ATOM 638 CD1 PHE A 43 -4.088 -2.788 -4.694 1.00 0.00 C ATOM 639 CD2 PHE A 43 -1.783 -3.103 -4.173 1.00 0.00 C ATOM 640 CE1 PHE A 43 -4.079 -3.944 -5.451 1.00 0.00 C ATOM 641 CE2 PHE A 43 -1.767 -4.260 -4.929 1.00 0.00 C ATOM 642 CZ PHE A 43 -2.917 -4.682 -5.568 1.00 0.00 C ATOM 0 H PHE A 43 -1.979 0.860 -4.852 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.653 -0.268 -4.252 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.929 -0.803 -3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.438 -1.303 -2.270 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.000 -2.216 -4.605 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.882 -2.779 -3.674 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.979 -4.270 -5.951 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.856 -4.834 -5.020 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.908 -5.587 -6.158 1.00 0.00 H new ATOM 652 N VAL A 44 -5.083 1.286 -2.351 1.00 0.00 N ATOM 653 CA VAL A 44 -5.408 2.326 -1.382 1.00 0.00 C ATOM 654 C VAL A 44 -5.794 1.723 -0.036 1.00 0.00 C ATOM 655 O VAL A 44 -6.596 0.792 0.031 1.00 0.00 O ATOM 656 CB VAL A 44 -6.560 3.219 -1.881 1.00 0.00 C ATOM 657 CG1 VAL A 44 -6.920 4.262 -0.834 1.00 0.00 C ATOM 658 CG2 VAL A 44 -6.187 3.881 -3.199 1.00 0.00 C ATOM 0 H VAL A 44 -5.848 0.643 -2.552 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.512 2.935 -1.260 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.436 2.592 -2.050 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -7.735 4.883 -1.205 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.232 3.764 0.084 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.051 4.888 -0.630 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.012 4.508 -3.537 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -5.298 4.495 -3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -5.984 3.114 -3.947 1.00 0.00 H new ATOM 668 N GLY A 45 -5.218 2.260 1.035 1.00 0.00 N ATOM 669 CA GLY A 45 -5.515 1.762 2.365 1.00 0.00 C ATOM 670 C GLY A 45 -4.864 2.592 3.454 1.00 0.00 C ATOM 671 O GLY A 45 -4.911 3.822 3.419 1.00 0.00 O ATOM 0 H GLY A 45 -4.551 3.031 1.005 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.595 1.755 2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.175 0.730 2.447 1.00 0.00 H new ATOM 675 N VAL A 46 -4.256 1.919 4.426 1.00 0.00 N ATOM 676 CA VAL A 46 -3.594 2.603 5.530 1.00 0.00 C ATOM 677 C VAL A 46 -2.283 1.915 5.895 1.00 0.00 C ATOM 678 O VAL A 46 -2.131 0.708 5.711 1.00 0.00 O ATOM 679 CB VAL A 46 -4.496 2.659 6.777 1.00 0.00 C ATOM 680 CG1 VAL A 46 -3.674 2.976 8.017 1.00 0.00 C ATOM 681 CG2 VAL A 46 -5.604 3.684 6.587 1.00 0.00 C ATOM 0 H VAL A 46 -4.208 0.901 4.471 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.387 3.619 5.195 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.956 1.681 6.915 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.328 3.011 8.888 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.920 2.202 8.161 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.184 3.942 7.892 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.232 3.710 7.478 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.165 4.668 6.423 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.210 3.409 5.724 1.00 0.00 H new ATOM 691 N SER A 47 -1.338 2.692 6.414 1.00 0.00 N ATOM 692 CA SER A 47 -0.037 2.159 6.802 1.00 0.00 C ATOM 693 C SER A 47 -0.069 1.639 8.236 1.00 0.00 C ATOM 694 O SER A 47 -0.800 2.159 9.080 1.00 0.00 O ATOM 695 CB SER A 47 1.042 3.235 6.661 1.00 0.00 C ATOM 696 OG SER A 47 2.323 2.653 6.494 1.00 0.00 O ATOM 0 H SER A 47 -1.449 3.693 6.576 1.00 0.00 H new ATOM 0 HA SER A 47 0.200 1.328 6.138 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.815 3.873 5.807 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.041 3.873 7.545 1.00 0.00 H new ATOM 0 HG SER A 47 2.995 3.361 6.404 1.00 0.00 H new ATOM 702 N ARG A 48 0.728 0.611 8.504 1.00 0.00 N ATOM 703 CA ARG A 48 0.791 0.019 9.835 1.00 0.00 C ATOM 704 C ARG A 48 1.972 0.578 10.623 1.00 0.00 C ATOM 705 O ARG A 48 2.430 -0.032 11.590 1.00 0.00 O ATOM 706 CB ARG A 48 0.905 -1.503 9.735 1.00 0.00 C ATOM 707 CG ARG A 48 -0.336 -2.171 9.166 1.00 0.00 C ATOM 708 CD ARG A 48 -1.491 -2.136 10.154 1.00 0.00 C ATOM 709 NE ARG A 48 -1.105 -2.653 11.465 1.00 0.00 N ATOM 710 CZ ARG A 48 -1.061 -3.947 11.760 1.00 0.00 C ATOM 711 NH1 ARG A 48 -1.375 -4.851 10.842 1.00 0.00 N ATOM 712 NH2 ARG A 48 -0.700 -4.340 12.975 1.00 0.00 N ATOM 0 H ARG A 48 1.340 0.170 7.817 1.00 0.00 H new ATOM 0 HA ARG A 48 -0.128 0.273 10.362 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.762 -1.754 9.110 1.00 0.00 H new ATOM 0 HB3 ARG A 48 1.104 -1.910 10.726 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -0.630 -1.670 8.244 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.108 -3.205 8.908 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.848 -1.111 10.259 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.321 -2.724 9.762 1.00 0.00 H new ATOM 0 HE ARG A 48 -0.856 -1.984 12.193 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -1.651 -4.553 9.906 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -1.340 -5.844 11.071 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.456 -3.648 13.683 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.667 -5.334 13.201 1.00 0.00 H new ATOM 726 N ARG A 49 2.461 1.740 10.203 1.00 0.00 N ATOM 727 CA ARG A 49 3.589 2.380 10.868 1.00 0.00 C ATOM 728 C ARG A 49 3.272 3.835 11.199 1.00 0.00 C ATOM 729 O ARG A 49 3.543 4.306 12.304 1.00 0.00 O ATOM 730 CB ARG A 49 4.837 2.306 9.986 1.00 0.00 C ATOM 731 CG ARG A 49 5.951 3.242 10.427 1.00 0.00 C ATOM 732 CD ARG A 49 7.315 2.725 9.998 1.00 0.00 C ATOM 733 NE ARG A 49 8.358 3.734 10.160 1.00 0.00 N ATOM 734 CZ ARG A 49 8.474 4.803 9.379 1.00 0.00 C ATOM 735 NH1 ARG A 49 7.615 5.000 8.389 1.00 0.00 N ATOM 736 NH2 ARG A 49 9.450 5.677 9.589 1.00 0.00 N ATOM 0 H ARG A 49 2.093 2.258 9.405 1.00 0.00 H new ATOM 0 HA ARG A 49 3.779 1.847 11.800 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.212 1.283 9.987 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.560 2.543 8.959 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.786 4.232 10.002 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.927 3.353 11.511 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.570 1.843 10.585 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.272 2.412 8.955 1.00 0.00 H new ATOM 0 HE ARG A 49 9.034 3.612 10.914 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.863 4.330 8.225 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.706 5.821 7.791 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.112 5.529 10.350 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.538 6.497 8.989 1.00 0.00 H new ATOM 750 N THR A 50 2.696 4.544 10.233 1.00 0.00 N ATOM 751 CA THR A 50 2.343 5.946 10.420 1.00 0.00 C ATOM 752 C THR A 50 0.840 6.113 10.613 1.00 0.00 C ATOM 753 O THR A 50 0.363 7.206 10.917 1.00 0.00 O ATOM 754 CB THR A 50 2.794 6.803 9.222 1.00 0.00 C ATOM 755 OG1 THR A 50 2.336 6.216 7.999 1.00 0.00 O ATOM 756 CG2 THR A 50 4.309 6.935 9.191 1.00 0.00 C ATOM 0 H THR A 50 2.464 4.170 9.313 1.00 0.00 H new ATOM 0 HA THR A 50 2.862 6.286 11.316 1.00 0.00 H new ATOM 0 HB THR A 50 2.361 7.797 9.331 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.625 6.768 7.243 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.604 7.544 8.337 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.652 7.410 10.110 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.759 5.946 9.104 1.00 0.00 H new ATOM 764 N GLN A 51 0.100 5.024 10.434 1.00 0.00 N ATOM 765 CA GLN A 51 -1.349 5.052 10.589 1.00 0.00 C ATOM 766 C GLN A 51 -1.972 6.122 9.699 1.00 0.00 C ATOM 767 O GLN A 51 -2.947 6.771 10.078 1.00 0.00 O ATOM 768 CB GLN A 51 -1.722 5.308 12.051 1.00 0.00 C ATOM 769 CG GLN A 51 -1.246 4.220 13.000 1.00 0.00 C ATOM 770 CD GLN A 51 0.155 4.472 13.520 1.00 0.00 C ATOM 771 OE1 GLN A 51 1.142 4.222 12.827 1.00 0.00 O ATOM 772 NE2 GLN A 51 0.250 4.969 14.748 1.00 0.00 N ATOM 0 H GLN A 51 0.480 4.112 10.182 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.740 4.081 10.286 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.298 6.262 12.364 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.805 5.399 12.130 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.935 4.150 13.842 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -1.272 3.259 12.487 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.594 5.161 15.287 1.00 0.00 H new ATOM 0 HE22 GLN A 51 1.167 5.158 15.152 1.00 0.00 H new ATOM 781 N LYS A 52 -1.401 6.302 8.512 1.00 0.00 N ATOM 782 CA LYS A 52 -1.900 7.293 7.566 1.00 0.00 C ATOM 783 C LYS A 52 -2.747 6.633 6.482 1.00 0.00 C ATOM 784 O LYS A 52 -2.568 5.455 6.172 1.00 0.00 O ATOM 785 CB LYS A 52 -0.733 8.049 6.925 1.00 0.00 C ATOM 786 CG LYS A 52 -0.074 9.051 7.857 1.00 0.00 C ATOM 787 CD LYS A 52 -0.812 10.379 7.860 1.00 0.00 C ATOM 788 CE LYS A 52 -0.598 11.132 9.164 1.00 0.00 C ATOM 789 NZ LYS A 52 0.591 12.026 9.099 1.00 0.00 N ATOM 0 H LYS A 52 -0.593 5.774 8.183 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.526 7.998 8.113 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.015 7.330 6.590 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.092 8.571 6.038 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.048 8.646 8.869 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.960 9.209 7.550 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.468 10.990 7.025 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.877 10.205 7.710 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.485 11.723 9.392 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.472 10.419 9.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.703 12.521 10.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.441 11.459 8.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.460 12.723 8.338 1.00 0.00 H new ATOM 803 N PHE A 53 -3.669 7.399 5.910 1.00 0.00 N ATOM 804 CA PHE A 53 -4.544 6.888 4.860 1.00 0.00 C ATOM 805 C PHE A 53 -4.305 7.626 3.546 1.00 0.00 C ATOM 806 O PHE A 53 -4.177 8.849 3.523 1.00 0.00 O ATOM 807 CB PHE A 53 -6.010 7.027 5.277 1.00 0.00 C ATOM 808 CG PHE A 53 -6.972 6.428 4.291 1.00 0.00 C ATOM 809 CD1 PHE A 53 -7.126 6.980 3.030 1.00 0.00 C ATOM 810 CD2 PHE A 53 -7.722 5.312 4.626 1.00 0.00 C ATOM 811 CE1 PHE A 53 -8.011 6.431 2.122 1.00 0.00 C ATOM 812 CE2 PHE A 53 -8.608 4.758 3.722 1.00 0.00 C ATOM 813 CZ PHE A 53 -8.752 5.318 2.468 1.00 0.00 C ATOM 0 H PHE A 53 -3.830 8.376 6.155 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.314 5.833 4.711 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -6.151 6.549 6.246 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.244 8.084 5.406 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.548 7.849 2.753 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.613 4.870 5.605 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.123 6.872 1.142 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.187 3.888 3.996 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.443 4.886 1.759 1.00 0.00 H new ATOM 823 N GLY A 54 -4.246 6.872 2.453 1.00 0.00 N ATOM 824 CA GLY A 54 -4.022 7.470 1.150 1.00 0.00 C ATOM 825 C GLY A 54 -3.924 6.436 0.046 1.00 0.00 C ATOM 826 O GLY A 54 -4.534 5.369 0.128 1.00 0.00 O ATOM 0 H GLY A 54 -4.349 5.857 2.447 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.835 8.160 0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -3.104 8.057 1.176 1.00 0.00 H new ATOM 830 N THR A 55 -3.156 6.751 -0.992 1.00 0.00 N ATOM 831 CA THR A 55 -2.984 5.843 -2.119 1.00 0.00 C ATOM 832 C THR A 55 -1.507 5.639 -2.439 1.00 0.00 C ATOM 833 O THR A 55 -0.723 6.588 -2.431 1.00 0.00 O ATOM 834 CB THR A 55 -3.703 6.365 -3.377 1.00 0.00 C ATOM 835 OG1 THR A 55 -3.469 5.479 -4.478 1.00 0.00 O ATOM 836 CG2 THR A 55 -3.223 7.763 -3.734 1.00 0.00 C ATOM 0 H THR A 55 -2.643 7.629 -1.076 1.00 0.00 H new ATOM 0 HA THR A 55 -3.426 4.890 -1.827 1.00 0.00 H new ATOM 0 HB THR A 55 -4.772 6.408 -3.166 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.931 5.817 -5.274 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.745 8.110 -4.626 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.429 8.441 -2.906 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.150 7.741 -3.927 1.00 0.00 H new ATOM 844 N PHE A 56 -1.134 4.395 -2.722 1.00 0.00 N ATOM 845 CA PHE A 56 0.249 4.067 -3.045 1.00 0.00 C ATOM 846 C PHE A 56 0.315 3.015 -4.149 1.00 0.00 C ATOM 847 O PHE A 56 -0.623 2.248 -4.368 1.00 0.00 O ATOM 848 CB PHE A 56 0.980 3.562 -1.800 1.00 0.00 C ATOM 849 CG PHE A 56 0.160 2.621 -0.964 1.00 0.00 C ATOM 850 CD1 PHE A 56 -0.777 3.107 -0.067 1.00 0.00 C ATOM 851 CD2 PHE A 56 0.327 1.250 -1.075 1.00 0.00 C ATOM 852 CE1 PHE A 56 -1.533 2.244 0.704 1.00 0.00 C ATOM 853 CE2 PHE A 56 -0.426 0.382 -0.307 1.00 0.00 C ATOM 854 CZ PHE A 56 -1.357 0.880 0.584 1.00 0.00 C ATOM 0 H PHE A 56 -1.770 3.598 -2.734 1.00 0.00 H new ATOM 0 HA PHE A 56 0.737 4.974 -3.402 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.897 3.058 -2.106 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.274 4.416 -1.189 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.919 4.173 0.031 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.054 0.855 -1.769 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.260 2.636 1.399 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.287 -0.685 -0.403 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.946 0.204 1.186 1.00 0.00 H new ATOM 864 N PRO A 57 1.450 2.977 -4.863 1.00 0.00 N ATOM 865 CA PRO A 57 1.667 2.025 -5.956 1.00 0.00 C ATOM 866 C PRO A 57 1.819 0.593 -5.455 1.00 0.00 C ATOM 867 O PRO A 57 2.815 0.249 -4.821 1.00 0.00 O ATOM 868 CB PRO A 57 2.971 2.509 -6.595 1.00 0.00 C ATOM 869 CG PRO A 57 3.682 3.233 -5.504 1.00 0.00 C ATOM 870 CD PRO A 57 2.610 3.862 -4.657 1.00 0.00 C ATOM 0 HA PRO A 57 0.823 1.997 -6.646 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.564 1.673 -6.967 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.776 3.165 -7.444 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.293 2.549 -4.915 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.353 3.990 -5.910 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.901 3.906 -3.607 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.397 4.884 -4.971 1.00 0.00 H new ATOM 878 N GLY A 58 0.823 -0.240 -5.745 1.00 0.00 N ATOM 879 CA GLY A 58 0.867 -1.626 -5.316 1.00 0.00 C ATOM 880 C GLY A 58 2.124 -2.336 -5.776 1.00 0.00 C ATOM 881 O GLY A 58 2.457 -3.409 -5.276 1.00 0.00 O ATOM 0 H GLY A 58 -0.013 0.020 -6.269 1.00 0.00 H new ATOM 0 HA2 GLY A 58 0.807 -1.668 -4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -0.006 -2.151 -5.704 1.00 0.00 H new ATOM 885 N ASN A 59 2.824 -1.736 -6.734 1.00 0.00 N ATOM 886 CA ASN A 59 4.052 -2.319 -7.263 1.00 0.00 C ATOM 887 C ASN A 59 5.149 -2.333 -6.203 1.00 0.00 C ATOM 888 O ASN A 59 6.186 -2.973 -6.376 1.00 0.00 O ATOM 889 CB ASN A 59 4.524 -1.538 -8.491 1.00 0.00 C ATOM 890 CG ASN A 59 3.490 -1.525 -9.600 1.00 0.00 C ATOM 891 OD1 ASN A 59 2.533 -0.609 -9.505 1.00 0.00 O flip ATOM 892 ND2 ASN A 59 3.552 -2.327 -10.531 1.00 0.00 N flip ATOM 0 H ASN A 59 2.562 -0.847 -7.160 1.00 0.00 H new ATOM 0 HA ASN A 59 3.840 -3.348 -7.554 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.754 -0.513 -8.200 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.448 -1.978 -8.865 1.00 0.00 H new ATOM 0 HD21 ASN A 59 4.305 -3.014 -10.563 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.850 -2.305 -11.271 1.00 0.00 H new ATOM 899 N TYR A 60 4.912 -1.624 -5.105 1.00 0.00 N ATOM 900 CA TYR A 60 5.880 -1.553 -4.017 1.00 0.00 C ATOM 901 C TYR A 60 5.477 -2.473 -2.869 1.00 0.00 C ATOM 902 O TYR A 60 6.277 -2.759 -1.977 1.00 0.00 O ATOM 903 CB TYR A 60 6.006 -0.115 -3.512 1.00 0.00 C ATOM 904 CG TYR A 60 6.776 0.790 -4.447 1.00 0.00 C ATOM 905 CD1 TYR A 60 6.280 1.103 -5.707 1.00 0.00 C ATOM 906 CD2 TYR A 60 7.999 1.332 -4.072 1.00 0.00 C ATOM 907 CE1 TYR A 60 6.980 1.928 -6.566 1.00 0.00 C ATOM 908 CE2 TYR A 60 8.705 2.159 -4.924 1.00 0.00 C ATOM 909 CZ TYR A 60 8.192 2.454 -6.169 1.00 0.00 C ATOM 910 OH TYR A 60 8.893 3.277 -7.021 1.00 0.00 O ATOM 0 H TYR A 60 4.058 -1.090 -4.945 1.00 0.00 H new ATOM 0 HA TYR A 60 6.845 -1.882 -4.401 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.008 0.297 -3.361 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.498 -0.122 -2.540 1.00 0.00 H new ATOM 0 HD1 TYR A 60 5.331 0.694 -6.020 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.405 1.103 -3.098 1.00 0.00 H new ATOM 0 HE1 TYR A 60 6.581 2.160 -7.542 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.654 2.572 -4.616 1.00 0.00 H new ATOM 0 HH TYR A 60 9.725 3.563 -6.589 1.00 0.00 H new ATOM 920 N VAL A 61 4.231 -2.935 -2.898 1.00 0.00 N ATOM 921 CA VAL A 61 3.721 -3.825 -1.862 1.00 0.00 C ATOM 922 C VAL A 61 3.271 -5.156 -2.453 1.00 0.00 C ATOM 923 O VAL A 61 3.251 -5.330 -3.671 1.00 0.00 O ATOM 924 CB VAL A 61 2.540 -3.187 -1.106 1.00 0.00 C ATOM 925 CG1 VAL A 61 2.926 -1.815 -0.572 1.00 0.00 C ATOM 926 CG2 VAL A 61 1.319 -3.093 -2.007 1.00 0.00 C ATOM 0 H VAL A 61 3.556 -2.707 -3.628 1.00 0.00 H new ATOM 0 HA VAL A 61 4.539 -3.999 -1.164 1.00 0.00 H new ATOM 0 HB VAL A 61 2.288 -3.823 -0.257 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.079 -1.380 -0.041 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.770 -1.914 0.110 1.00 0.00 H new ATOM 0 HG13 VAL A 61 3.205 -1.167 -1.403 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.495 -2.640 -1.456 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.555 -2.480 -2.877 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.031 -4.092 -2.335 1.00 0.00 H new ATOM 936 N ALA A 62 2.911 -6.093 -1.582 1.00 0.00 N ATOM 937 CA ALA A 62 2.460 -7.408 -2.017 1.00 0.00 C ATOM 938 C ALA A 62 1.520 -8.033 -0.992 1.00 0.00 C ATOM 939 O ALA A 62 1.658 -7.834 0.215 1.00 0.00 O ATOM 940 CB ALA A 62 3.652 -8.320 -2.268 1.00 0.00 C ATOM 0 H ALA A 62 2.923 -5.965 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 62 1.909 -7.285 -2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.299 -9.299 -2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.284 -7.887 -3.043 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.227 -8.428 -1.349 1.00 0.00 H new ATOM 946 N PRO A 63 0.540 -8.808 -1.481 1.00 0.00 N ATOM 947 CA PRO A 63 -0.443 -9.477 -0.624 1.00 0.00 C ATOM 948 C PRO A 63 0.175 -10.607 0.193 1.00 0.00 C ATOM 949 O PRO A 63 0.327 -11.728 -0.294 1.00 0.00 O ATOM 950 CB PRO A 63 -1.462 -10.034 -1.621 1.00 0.00 C ATOM 951 CG PRO A 63 -0.700 -10.198 -2.890 1.00 0.00 C ATOM 952 CD PRO A 63 0.316 -9.089 -2.909 1.00 0.00 C ATOM 0 HA PRO A 63 -0.873 -8.797 0.111 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.871 -10.985 -1.279 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -2.303 -9.353 -1.750 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -0.214 -11.173 -2.930 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.362 -10.136 -3.754 1.00 0.00 H new ATOM 0 HD2 PRO A 63 1.236 -9.395 -3.408 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.056 -8.212 -3.438 1.00 0.00 H new ATOM 960 N VAL A 64 0.530 -10.305 1.438 1.00 0.00 N ATOM 961 CA VAL A 64 1.131 -11.296 2.323 1.00 0.00 C ATOM 962 C VAL A 64 0.105 -12.335 2.761 1.00 0.00 C ATOM 963 O VAL A 64 0.459 -13.452 3.138 1.00 0.00 O ATOM 964 CB VAL A 64 1.742 -10.635 3.573 1.00 0.00 C ATOM 965 CG1 VAL A 64 0.805 -9.572 4.127 1.00 0.00 C ATOM 966 CG2 VAL A 64 2.056 -11.683 4.630 1.00 0.00 C ATOM 0 H VAL A 64 0.412 -9.382 1.856 1.00 0.00 H new ATOM 0 HA VAL A 64 1.923 -11.787 1.757 1.00 0.00 H new ATOM 0 HB VAL A 64 2.675 -10.150 3.287 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.253 -9.116 5.010 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.635 -8.807 3.370 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -0.146 -10.031 4.399 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.487 -11.198 5.506 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.139 -12.199 4.915 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.768 -12.404 4.227 1.00 0.00 H new ATOM 976 N SER A 65 -1.169 -11.959 2.709 1.00 0.00 N ATOM 977 CA SER A 65 -2.248 -12.857 3.104 1.00 0.00 C ATOM 978 C SER A 65 -2.091 -14.221 2.437 1.00 0.00 C ATOM 979 O SER A 65 -2.596 -15.228 2.931 1.00 0.00 O ATOM 980 CB SER A 65 -3.604 -12.251 2.738 1.00 0.00 C ATOM 981 OG SER A 65 -4.000 -12.636 1.433 1.00 0.00 O ATOM 0 H SER A 65 -1.479 -11.039 2.397 1.00 0.00 H new ATOM 0 HA SER A 65 -2.198 -12.992 4.184 1.00 0.00 H new ATOM 0 HB2 SER A 65 -4.356 -12.572 3.459 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.548 -11.164 2.799 1.00 0.00 H new ATOM 0 HG SER A 65 -4.870 -12.237 1.224 1.00 0.00 H new