USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 373 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 22 TYR OH : rot 173:sc= 0.0142 USER MOD Set 1.2: A 46 HIS : no HD1:sc= -1.18 X(o=-1.2,f=-1.1) USER MOD Single : A 10 LYS NZ :NH3+ -129:sc= 0.363 (180deg=0) USER MOD Single : A 14 MET CE :methyl 155:sc= -0.532 (180deg=-1.74!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -68:sc= -0.287 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0899 K(o=-0.09,f=-1.8!) USER MOD Single : A 27 CYS SG : rot 75:sc= -0.238 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= -0.0249 (180deg=-0.212) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 89:sc= -2.76 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 47 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0409) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 51 LYS NZ :NH3+ -110:sc= -0.613 (180deg=-2.27!) USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 10 7.279 10.330 3.083 1.00 0.00 N ATOM 89 CA LYS A 10 5.939 10.794 3.420 1.00 0.00 C ATOM 90 C LYS A 10 5.163 11.173 2.163 1.00 0.00 C ATOM 91 O LYS A 10 4.082 10.643 1.906 1.00 0.00 O ATOM 92 CB LYS A 10 6.015 11.994 4.367 1.00 0.00 C ATOM 93 CG LYS A 10 4.679 12.685 4.580 1.00 0.00 C ATOM 94 CD LYS A 10 4.438 13.765 3.539 1.00 0.00 C ATOM 95 CE LYS A 10 3.340 14.724 3.974 1.00 0.00 C ATOM 96 NZ LYS A 10 3.196 15.867 3.030 1.00 0.00 N ATOM 0 HA LYS A 10 5.414 9.979 3.918 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.401 11.662 5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.729 12.716 3.969 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.876 11.949 4.535 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.651 13.126 5.576 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.361 14.320 3.369 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.164 13.303 2.591 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.394 14.187 4.041 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.563 15.103 4.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.215 16.761 3.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.980 15.854 2.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.292 15.786 2.522 1.00 0.00 H new ATOM 110 N GLU A 11 5.722 12.093 1.382 1.00 0.00 N ATOM 111 CA GLU A 11 5.081 12.541 0.152 1.00 0.00 C ATOM 112 C GLU A 11 4.522 11.358 -0.633 1.00 0.00 C ATOM 113 O GLU A 11 3.390 11.398 -1.116 1.00 0.00 O ATOM 114 CB GLU A 11 6.076 13.318 -0.714 1.00 0.00 C ATOM 115 CG GLU A 11 7.335 12.534 -1.045 1.00 0.00 C ATOM 116 CD GLU A 11 8.530 13.432 -1.301 1.00 0.00 C ATOM 117 OE1 GLU A 11 8.357 14.478 -1.961 1.00 0.00 O ATOM 118 OE2 GLU A 11 9.639 13.088 -0.841 1.00 0.00 O ATOM 0 H GLU A 11 6.616 12.542 1.580 1.00 0.00 H new ATOM 0 HA GLU A 11 4.254 13.198 0.422 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.586 13.611 -1.642 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.355 14.236 -0.197 1.00 0.00 H new ATOM 0 HG2 GLU A 11 7.564 11.857 -0.222 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.154 11.917 -1.925 1.00 0.00 H new ATOM 125 N LEU A 12 5.324 10.306 -0.757 1.00 0.00 N ATOM 126 CA LEU A 12 4.911 9.111 -1.484 1.00 0.00 C ATOM 127 C LEU A 12 3.793 8.383 -0.744 1.00 0.00 C ATOM 128 O LEU A 12 2.847 7.888 -1.359 1.00 0.00 O ATOM 129 CB LEU A 12 6.103 8.173 -1.681 1.00 0.00 C ATOM 130 CG LEU A 12 7.268 8.729 -2.500 1.00 0.00 C ATOM 131 CD1 LEU A 12 8.296 7.643 -2.774 1.00 0.00 C ATOM 132 CD2 LEU A 12 6.763 9.330 -3.804 1.00 0.00 C ATOM 0 H LEU A 12 6.264 10.256 -0.364 1.00 0.00 H new ATOM 0 HA LEU A 12 4.535 9.420 -2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.480 7.886 -0.699 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.747 7.263 -2.164 1.00 0.00 H new ATOM 0 HG LEU A 12 7.750 9.517 -1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.117 8.058 -3.358 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.681 7.259 -1.829 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.828 6.832 -3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.605 9.721 -4.375 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.256 8.561 -4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.066 10.139 -3.586 1.00 0.00 H new ATOM 144 N LEU A 13 3.907 8.323 0.578 1.00 0.00 N ATOM 145 CA LEU A 13 2.905 7.657 1.402 1.00 0.00 C ATOM 146 C LEU A 13 1.528 8.281 1.196 1.00 0.00 C ATOM 147 O LEU A 13 0.535 7.575 1.027 1.00 0.00 O ATOM 148 CB LEU A 13 3.296 7.736 2.879 1.00 0.00 C ATOM 149 CG LEU A 13 2.164 7.533 3.886 1.00 0.00 C ATOM 150 CD1 LEU A 13 1.854 6.053 4.050 1.00 0.00 C ATOM 151 CD2 LEU A 13 2.524 8.156 5.226 1.00 0.00 C ATOM 0 H LEU A 13 4.683 8.727 1.102 1.00 0.00 H new ATOM 0 HA LEU A 13 2.859 6.611 1.099 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.064 6.987 3.071 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.748 8.711 3.063 1.00 0.00 H new ATOM 0 HG LEU A 13 1.272 8.030 3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.046 5.928 4.771 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.551 5.636 3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.742 5.533 4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.707 8.002 5.930 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.429 7.689 5.613 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.694 9.225 5.096 1.00 0.00 H new ATOM 163 N MET A 14 1.478 9.609 1.210 1.00 0.00 N ATOM 164 CA MET A 14 0.224 10.329 1.020 1.00 0.00 C ATOM 165 C MET A 14 -0.435 9.935 -0.298 1.00 0.00 C ATOM 166 O MET A 14 -1.659 9.834 -0.386 1.00 0.00 O ATOM 167 CB MET A 14 0.467 11.839 1.051 1.00 0.00 C ATOM 168 CG MET A 14 0.370 12.442 2.443 1.00 0.00 C ATOM 169 SD MET A 14 0.337 14.245 2.418 1.00 0.00 S ATOM 170 CE MET A 14 -0.941 14.544 1.200 1.00 0.00 C ATOM 0 H MET A 14 2.291 10.208 1.351 1.00 0.00 H new ATOM 0 HA MET A 14 -0.447 10.060 1.836 1.00 0.00 H new ATOM 0 HB2 MET A 14 1.455 12.048 0.642 1.00 0.00 H new ATOM 0 HB3 MET A 14 -0.258 12.329 0.401 1.00 0.00 H new ATOM 0 HG2 MET A 14 -0.531 12.073 2.933 1.00 0.00 H new ATOM 0 HG3 MET A 14 1.218 12.106 3.040 1.00 0.00 H new ATOM 0 HE1 MET A 14 -1.390 15.522 1.376 1.00 0.00 H new ATOM 0 HE2 MET A 14 -0.505 14.519 0.201 1.00 0.00 H new ATOM 0 HE3 MET A 14 -1.708 13.773 1.280 1.00 0.00 H new ATOM 180 N LYS A 15 0.384 9.712 -1.320 1.00 0.00 N ATOM 181 CA LYS A 15 -0.119 9.328 -2.634 1.00 0.00 C ATOM 182 C LYS A 15 -0.678 7.910 -2.609 1.00 0.00 C ATOM 183 O LYS A 15 -1.733 7.637 -3.184 1.00 0.00 O ATOM 184 CB LYS A 15 0.995 9.431 -3.679 1.00 0.00 C ATOM 185 CG LYS A 15 1.081 10.793 -4.345 1.00 0.00 C ATOM 186 CD LYS A 15 2.434 11.008 -5.002 1.00 0.00 C ATOM 187 CE LYS A 15 2.326 11.920 -6.214 1.00 0.00 C ATOM 188 NZ LYS A 15 3.574 12.702 -6.433 1.00 0.00 N ATOM 0 H LYS A 15 1.399 9.791 -1.264 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.924 10.012 -2.902 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.950 9.208 -3.203 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.835 8.671 -4.444 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.294 10.883 -5.093 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.907 11.573 -3.604 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.126 11.441 -4.280 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.850 10.047 -5.304 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.112 11.322 -7.100 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.488 12.604 -6.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.460 13.311 -7.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.765 13.292 -5.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.370 12.050 -6.586 1.00 0.00 H new ATOM 202 N LEU A 16 0.033 7.010 -1.939 1.00 0.00 N ATOM 203 CA LEU A 16 -0.393 5.618 -1.838 1.00 0.00 C ATOM 204 C LEU A 16 -1.657 5.496 -0.992 1.00 0.00 C ATOM 205 O LEU A 16 -2.572 4.746 -1.331 1.00 0.00 O ATOM 206 CB LEU A 16 0.723 4.765 -1.233 1.00 0.00 C ATOM 207 CG LEU A 16 0.770 3.304 -1.683 1.00 0.00 C ATOM 208 CD1 LEU A 16 1.707 2.502 -0.794 1.00 0.00 C ATOM 209 CD2 LEU A 16 -0.626 2.699 -1.675 1.00 0.00 C ATOM 0 H LEU A 16 0.907 7.219 -1.457 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.613 5.257 -2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.679 5.229 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.622 4.787 -0.148 1.00 0.00 H new ATOM 0 HG LEU A 16 1.153 3.269 -2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.728 1.465 -1.129 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.711 2.922 -0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.355 2.543 0.237 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.574 1.659 -1.998 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.037 2.746 -0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.269 3.258 -2.355 1.00 0.00 H new ATOM 221 N ARG A 17 -1.701 6.241 0.107 1.00 0.00 N ATOM 222 CA ARG A 17 -2.854 6.217 1.001 1.00 0.00 C ATOM 223 C ARG A 17 -4.140 6.514 0.236 1.00 0.00 C ATOM 224 O ARG A 17 -5.080 5.719 0.250 1.00 0.00 O ATOM 225 CB ARG A 17 -2.672 7.233 2.129 1.00 0.00 C ATOM 226 CG ARG A 17 -3.365 6.838 3.423 1.00 0.00 C ATOM 227 CD ARG A 17 -4.859 7.116 3.362 1.00 0.00 C ATOM 228 NE ARG A 17 -5.443 7.259 4.693 1.00 0.00 N ATOM 229 CZ ARG A 17 -6.751 7.328 4.918 1.00 0.00 C ATOM 230 NH1 ARG A 17 -7.605 7.268 3.906 1.00 0.00 N ATOM 231 NH2 ARG A 17 -7.206 7.458 6.157 1.00 0.00 N ATOM 0 H ARG A 17 -0.952 6.869 0.400 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.930 5.218 1.430 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.607 7.362 2.322 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.056 8.199 1.802 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.199 5.778 3.617 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.925 7.388 4.255 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.035 8.026 2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.358 6.304 2.832 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.813 7.309 5.493 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.259 7.169 2.952 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.608 7.321 4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.552 7.505 6.938 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.210 7.511 6.329 1.00 0.00 H new ATOM 245 N ARG A 18 -4.175 7.664 -0.429 1.00 0.00 N ATOM 246 CA ARG A 18 -5.347 8.067 -1.197 1.00 0.00 C ATOM 247 C ARG A 18 -5.587 7.112 -2.363 1.00 0.00 C ATOM 248 O ARG A 18 -6.730 6.843 -2.734 1.00 0.00 O ATOM 249 CB ARG A 18 -5.174 9.494 -1.720 1.00 0.00 C ATOM 250 CG ARG A 18 -4.092 9.628 -2.780 1.00 0.00 C ATOM 251 CD ARG A 18 -3.724 11.084 -3.020 1.00 0.00 C ATOM 252 NE ARG A 18 -4.809 11.824 -3.659 1.00 0.00 N ATOM 253 CZ ARG A 18 -4.785 13.137 -3.858 1.00 0.00 C ATOM 254 NH1 ARG A 18 -3.737 13.851 -3.469 1.00 0.00 N ATOM 255 NH2 ARG A 18 -5.811 13.739 -4.447 1.00 0.00 N ATOM 0 H ARG A 18 -3.405 8.333 -0.451 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.213 8.032 -0.536 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.122 9.837 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.935 10.152 -0.884 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.206 9.074 -2.469 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.437 9.180 -3.712 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.473 11.556 -2.070 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.833 11.134 -3.646 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.630 11.304 -3.969 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.947 13.392 -3.016 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.721 14.859 -3.623 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.619 13.193 -4.747 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.792 14.747 -4.599 1.00 0.00 H new ATOM 269 N LYS A 19 -4.502 6.603 -2.937 1.00 0.00 N ATOM 270 CA LYS A 19 -4.594 5.678 -4.060 1.00 0.00 C ATOM 271 C LYS A 19 -5.408 4.444 -3.684 1.00 0.00 C ATOM 272 O LYS A 19 -6.371 4.091 -4.367 1.00 0.00 O ATOM 273 CB LYS A 19 -3.194 5.258 -4.517 1.00 0.00 C ATOM 274 CG LYS A 19 -2.606 6.164 -5.584 1.00 0.00 C ATOM 275 CD LYS A 19 -2.961 5.684 -6.981 1.00 0.00 C ATOM 276 CE LYS A 19 -2.478 6.657 -8.045 1.00 0.00 C ATOM 277 NZ LYS A 19 -3.467 7.742 -8.296 1.00 0.00 N ATOM 0 H LYS A 19 -3.549 6.816 -2.643 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.100 6.190 -4.879 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.528 5.246 -3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.237 4.239 -4.901 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.974 7.180 -5.443 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.522 6.200 -5.475 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.516 4.704 -7.154 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.041 5.562 -7.061 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.530 7.095 -7.733 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.289 6.116 -8.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.100 8.384 -9.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.364 7.326 -8.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.628 8.275 -7.417 1.00 0.00 H new ATOM 291 N THR A 20 -5.018 3.792 -2.593 1.00 0.00 N ATOM 292 CA THR A 20 -5.712 2.599 -2.127 1.00 0.00 C ATOM 293 C THR A 20 -6.877 2.963 -1.213 1.00 0.00 C ATOM 294 O THR A 20 -8.022 2.601 -1.477 1.00 0.00 O ATOM 295 CB THR A 20 -4.759 1.653 -1.373 1.00 0.00 C ATOM 296 OG1 THR A 20 -4.307 2.274 -0.164 1.00 0.00 O ATOM 297 CG2 THR A 20 -3.562 1.288 -2.238 1.00 0.00 C ATOM 0 H THR A 20 -4.225 4.071 -2.016 1.00 0.00 H new ATOM 0 HA THR A 20 -6.093 2.089 -3.012 1.00 0.00 H new ATOM 0 HB THR A 20 -5.305 0.741 -1.131 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.730 3.035 -0.383 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.903 0.619 -1.684 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.906 0.790 -3.144 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.018 2.193 -2.506 1.00 0.00 H new ATOM 305 N GLY A 21 -6.576 3.682 -0.136 1.00 0.00 N ATOM 306 CA GLY A 21 -7.609 4.083 0.801 1.00 0.00 C ATOM 307 C GLY A 21 -7.349 3.573 2.205 1.00 0.00 C ATOM 308 O GLY A 21 -7.875 4.115 3.177 1.00 0.00 O ATOM 0 H GLY A 21 -5.635 3.994 0.104 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.676 5.171 0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.573 3.710 0.455 1.00 0.00 H new ATOM 312 N TYR A 22 -6.539 2.526 2.311 1.00 0.00 N ATOM 313 CA TYR A 22 -6.214 1.939 3.606 1.00 0.00 C ATOM 314 C TYR A 22 -5.364 2.895 4.439 1.00 0.00 C ATOM 315 O TYR A 22 -4.824 3.873 3.923 1.00 0.00 O ATOM 316 CB TYR A 22 -5.474 0.614 3.417 1.00 0.00 C ATOM 317 CG TYR A 22 -6.243 -0.398 2.598 1.00 0.00 C ATOM 318 CD1 TYR A 22 -7.309 -1.099 3.146 1.00 0.00 C ATOM 319 CD2 TYR A 22 -5.903 -0.651 1.274 1.00 0.00 C ATOM 320 CE1 TYR A 22 -8.014 -2.025 2.401 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.603 -1.573 0.521 1.00 0.00 C ATOM 322 CZ TYR A 22 -7.657 -2.258 1.089 1.00 0.00 C ATOM 323 OH TYR A 22 -8.358 -3.178 0.343 1.00 0.00 O ATOM 0 H TYR A 22 -6.095 2.066 1.516 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.147 1.754 4.138 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.517 0.808 2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.256 0.187 4.396 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.592 -0.917 4.172 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.077 -0.117 0.827 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.839 -2.563 2.843 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.327 -1.757 -0.507 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.058 -3.140 -0.589 1.00 0.00 H new ATOM 333 N SER A 23 -5.251 2.602 5.730 1.00 0.00 N ATOM 334 CA SER A 23 -4.471 3.436 6.637 1.00 0.00 C ATOM 335 C SER A 23 -3.134 3.818 6.009 1.00 0.00 C ATOM 336 O SER A 23 -2.742 3.274 4.976 1.00 0.00 O ATOM 337 CB SER A 23 -4.234 2.704 7.960 1.00 0.00 C ATOM 338 OG SER A 23 -5.458 2.274 8.530 1.00 0.00 O ATOM 0 H SER A 23 -5.689 1.794 6.172 1.00 0.00 H new ATOM 0 HA SER A 23 -5.037 4.348 6.830 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.585 1.844 7.793 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.716 3.363 8.657 1.00 0.00 H new ATOM 0 HG SER A 23 -5.280 1.808 9.373 1.00 0.00 H new ATOM 344 N PHE A 24 -2.438 4.758 6.640 1.00 0.00 N ATOM 345 CA PHE A 24 -1.145 5.215 6.144 1.00 0.00 C ATOM 346 C PHE A 24 -0.066 4.166 6.390 1.00 0.00 C ATOM 347 O PHE A 24 0.501 3.608 5.450 1.00 0.00 O ATOM 348 CB PHE A 24 -0.754 6.533 6.815 1.00 0.00 C ATOM 349 CG PHE A 24 -1.619 7.692 6.410 1.00 0.00 C ATOM 350 CD1 PHE A 24 -2.838 7.915 7.031 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.213 8.560 5.408 1.00 0.00 C ATOM 352 CE1 PHE A 24 -3.636 8.981 6.659 1.00 0.00 C ATOM 353 CE2 PHE A 24 -2.007 9.627 5.033 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.219 9.838 5.660 1.00 0.00 C ATOM 0 H PHE A 24 -2.748 5.218 7.496 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.233 5.375 5.069 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.808 6.411 7.897 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.283 6.762 6.571 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.168 7.249 7.814 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.265 8.400 4.915 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.585 9.143 7.149 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.680 10.295 4.250 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.840 10.672 5.369 1.00 0.00 H new ATOM 364 N VAL A 25 0.215 3.902 7.663 1.00 0.00 N ATOM 365 CA VAL A 25 1.226 2.919 8.035 1.00 0.00 C ATOM 366 C VAL A 25 1.260 1.763 7.041 1.00 0.00 C ATOM 367 O VAL A 25 2.307 1.445 6.480 1.00 0.00 O ATOM 368 CB VAL A 25 0.973 2.361 9.447 1.00 0.00 C ATOM 369 CG1 VAL A 25 2.020 1.317 9.805 1.00 0.00 C ATOM 370 CG2 VAL A 25 0.959 3.486 10.470 1.00 0.00 C ATOM 0 H VAL A 25 -0.243 4.355 8.453 1.00 0.00 H new ATOM 0 HA VAL A 25 2.187 3.433 8.023 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.004 1.879 9.458 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.824 0.934 10.807 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.976 0.497 9.088 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.011 1.771 9.777 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.779 3.073 11.463 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.921 3.999 10.460 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.168 4.193 10.222 1.00 0.00 H new ATOM 380 N ASN A 26 0.107 1.138 6.830 1.00 0.00 N ATOM 381 CA ASN A 26 0.004 0.016 5.904 1.00 0.00 C ATOM 382 C ASN A 26 0.714 0.328 4.590 1.00 0.00 C ATOM 383 O ASN A 26 1.663 -0.357 4.207 1.00 0.00 O ATOM 384 CB ASN A 26 -1.464 -0.319 5.636 1.00 0.00 C ATOM 385 CG ASN A 26 -2.086 -1.130 6.756 1.00 0.00 C ATOM 386 OD1 ASN A 26 -1.382 -1.754 7.550 1.00 0.00 O ATOM 387 ND2 ASN A 26 -3.412 -1.124 6.825 1.00 0.00 N ATOM 0 H ASN A 26 -0.769 1.389 7.287 1.00 0.00 H new ATOM 0 HA ASN A 26 0.488 -0.846 6.363 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.027 0.605 5.505 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.542 -0.875 4.702 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.887 -1.651 7.558 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.956 -0.592 6.145 1.00 0.00 H new ATOM 394 N CYS A 27 0.248 1.366 3.905 1.00 0.00 N ATOM 395 CA CYS A 27 0.838 1.770 2.633 1.00 0.00 C ATOM 396 C CYS A 27 2.359 1.835 2.735 1.00 0.00 C ATOM 397 O CYS A 27 3.072 1.341 1.862 1.00 0.00 O ATOM 398 CB CYS A 27 0.286 3.129 2.200 1.00 0.00 C ATOM 399 SG CYS A 27 -1.491 3.324 2.469 1.00 0.00 S ATOM 0 H CYS A 27 -0.536 1.943 4.208 1.00 0.00 H new ATOM 0 HA CYS A 27 0.574 1.023 1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.813 3.913 2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.501 3.276 1.141 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.722 3.497 3.737 1.00 0.00 H new ATOM 405 N LYS A 28 2.849 2.448 3.807 1.00 0.00 N ATOM 406 CA LYS A 28 4.285 2.578 4.025 1.00 0.00 C ATOM 407 C LYS A 28 5.001 1.264 3.729 1.00 0.00 C ATOM 408 O LYS A 28 5.950 1.225 2.945 1.00 0.00 O ATOM 409 CB LYS A 28 4.566 3.011 5.465 1.00 0.00 C ATOM 410 CG LYS A 28 5.970 3.550 5.675 1.00 0.00 C ATOM 411 CD LYS A 28 6.031 5.052 5.449 1.00 0.00 C ATOM 412 CE LYS A 28 6.179 5.387 3.973 1.00 0.00 C ATOM 413 NZ LYS A 28 6.759 6.744 3.769 1.00 0.00 N ATOM 0 H LYS A 28 2.272 2.863 4.539 1.00 0.00 H new ATOM 0 HA LYS A 28 4.663 3.339 3.343 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.845 3.776 5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.409 2.160 6.128 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.301 3.320 6.688 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.658 3.050 4.993 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.126 5.517 5.840 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.870 5.471 6.004 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.816 4.644 3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.204 5.332 3.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.844 6.936 2.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.138 7.456 4.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.700 6.789 4.210 1.00 0.00 H new ATOM 427 N LYS A 29 4.541 0.189 4.360 1.00 0.00 N ATOM 428 CA LYS A 29 5.136 -1.127 4.163 1.00 0.00 C ATOM 429 C LYS A 29 5.124 -1.514 2.687 1.00 0.00 C ATOM 430 O LYS A 29 6.125 -1.989 2.152 1.00 0.00 O ATOM 431 CB LYS A 29 4.383 -2.178 4.983 1.00 0.00 C ATOM 432 CG LYS A 29 5.255 -3.336 5.435 1.00 0.00 C ATOM 433 CD LYS A 29 4.655 -4.051 6.634 1.00 0.00 C ATOM 434 CE LYS A 29 3.726 -5.176 6.205 1.00 0.00 C ATOM 435 NZ LYS A 29 4.477 -6.325 5.627 1.00 0.00 N ATOM 0 H LYS A 29 3.757 0.204 5.013 1.00 0.00 H new ATOM 0 HA LYS A 29 6.171 -1.085 4.501 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.947 -1.699 5.860 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.557 -2.567 4.388 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.378 -4.042 4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.248 -2.967 5.690 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.454 -4.455 7.255 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.105 -3.337 7.247 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.146 -5.516 7.063 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.015 -4.800 5.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.885 -7.179 5.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.726 -6.115 4.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.345 -6.484 6.177 1.00 0.00 H new ATOM 449 N ALA A 30 3.984 -1.307 2.035 1.00 0.00 N ATOM 450 CA ALA A 30 3.844 -1.631 0.621 1.00 0.00 C ATOM 451 C ALA A 30 4.896 -0.910 -0.215 1.00 0.00 C ATOM 452 O ALA A 30 5.488 -1.492 -1.124 1.00 0.00 O ATOM 453 CB ALA A 30 2.447 -1.276 0.135 1.00 0.00 C ATOM 0 H ALA A 30 3.145 -0.917 2.464 1.00 0.00 H new ATOM 0 HA ALA A 30 3.997 -2.704 0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.356 -1.523 -0.923 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.709 -1.841 0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 30 2.273 -0.209 0.275 1.00 0.00 H new ATOM 459 N LEU A 31 5.123 0.361 0.098 1.00 0.00 N ATOM 460 CA LEU A 31 6.104 1.163 -0.625 1.00 0.00 C ATOM 461 C LEU A 31 7.481 0.507 -0.584 1.00 0.00 C ATOM 462 O LEU A 31 8.162 0.410 -1.604 1.00 0.00 O ATOM 463 CB LEU A 31 6.180 2.570 -0.030 1.00 0.00 C ATOM 464 CG LEU A 31 5.045 3.522 -0.409 1.00 0.00 C ATOM 465 CD1 LEU A 31 5.172 4.834 0.349 1.00 0.00 C ATOM 466 CD2 LEU A 31 5.036 3.769 -1.911 1.00 0.00 C ATOM 0 H LEU A 31 4.641 0.858 0.847 1.00 0.00 H new ATOM 0 HA LEU A 31 5.785 1.231 -1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.206 2.482 1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.124 3.022 -0.336 1.00 0.00 H new ATOM 0 HG LEU A 31 4.099 3.057 -0.132 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.355 5.498 0.066 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.128 4.641 1.421 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.124 5.305 0.104 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.222 4.449 -2.163 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.985 4.212 -2.213 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.894 2.823 -2.434 1.00 0.00 H new ATOM 478 N GLU A 32 7.881 0.056 0.600 1.00 0.00 N ATOM 479 CA GLU A 32 9.176 -0.593 0.772 1.00 0.00 C ATOM 480 C GLU A 32 9.223 -1.920 0.022 1.00 0.00 C ATOM 481 O GLU A 32 9.986 -2.082 -0.931 1.00 0.00 O ATOM 482 CB GLU A 32 9.462 -0.823 2.258 1.00 0.00 C ATOM 483 CG GLU A 32 10.038 0.393 2.963 1.00 0.00 C ATOM 484 CD GLU A 32 10.235 0.167 4.449 1.00 0.00 C ATOM 485 OE1 GLU A 32 11.327 -0.295 4.840 1.00 0.00 O ATOM 486 OE2 GLU A 32 9.296 0.454 5.222 1.00 0.00 O ATOM 0 H GLU A 32 7.328 0.128 1.454 1.00 0.00 H new ATOM 0 HA GLU A 32 9.941 0.064 0.360 1.00 0.00 H new ATOM 0 HB2 GLU A 32 8.538 -1.117 2.756 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.158 -1.655 2.361 1.00 0.00 H new ATOM 0 HG2 GLU A 32 10.994 0.652 2.509 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.373 1.244 2.814 1.00 0.00 H new ATOM 493 N THR A 33 8.401 -2.870 0.459 1.00 0.00 N ATOM 494 CA THR A 33 8.349 -4.184 -0.169 1.00 0.00 C ATOM 495 C THR A 33 8.425 -4.071 -1.688 1.00 0.00 C ATOM 496 O THR A 33 9.104 -4.861 -2.346 1.00 0.00 O ATOM 497 CB THR A 33 7.064 -4.940 0.215 1.00 0.00 C ATOM 498 OG1 THR A 33 7.018 -5.140 1.632 1.00 0.00 O ATOM 499 CG2 THR A 33 6.994 -6.284 -0.494 1.00 0.00 C ATOM 0 H THR A 33 7.762 -2.753 1.246 1.00 0.00 H new ATOM 0 HA THR A 33 9.212 -4.742 0.195 1.00 0.00 H new ATOM 0 HB THR A 33 6.209 -4.339 -0.095 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.197 -5.620 1.868 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.078 -6.800 -0.207 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.999 -6.127 -1.573 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.855 -6.890 -0.211 1.00 0.00 H new ATOM 507 N CYS A 34 7.724 -3.086 -2.238 1.00 0.00 N ATOM 508 CA CYS A 34 7.712 -2.870 -3.681 1.00 0.00 C ATOM 509 C CYS A 34 8.978 -2.150 -4.134 1.00 0.00 C ATOM 510 O CYS A 34 9.853 -2.746 -4.760 1.00 0.00 O ATOM 511 CB CYS A 34 6.478 -2.062 -4.086 1.00 0.00 C ATOM 512 SG CYS A 34 4.912 -2.783 -3.541 1.00 0.00 S ATOM 0 H CYS A 34 7.157 -2.425 -1.708 1.00 0.00 H new ATOM 0 HA CYS A 34 7.676 -3.844 -4.169 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.565 -1.056 -3.675 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.462 -1.963 -5.171 1.00 0.00 H new ATOM 0 HG CYS A 34 4.619 -2.338 -2.355 1.00 0.00 H new ATOM 518 N GLY A 35 9.067 -0.863 -3.814 1.00 0.00 N ATOM 519 CA GLY A 35 10.229 -0.082 -4.197 1.00 0.00 C ATOM 520 C GLY A 35 9.875 1.350 -4.547 1.00 0.00 C ATOM 521 O GLY A 35 10.381 1.901 -5.524 1.00 0.00 O ATOM 0 H GLY A 35 8.355 -0.347 -3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.951 -0.085 -3.380 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.714 -0.553 -5.052 1.00 0.00 H new ATOM 525 N GLY A 36 9.001 1.955 -3.748 1.00 0.00 N ATOM 526 CA GLY A 36 8.593 3.325 -3.997 1.00 0.00 C ATOM 527 C GLY A 36 7.732 3.458 -5.237 1.00 0.00 C ATOM 528 O GLY A 36 7.731 4.501 -5.891 1.00 0.00 O ATOM 0 H GLY A 36 8.568 1.521 -2.933 1.00 0.00 H new ATOM 0 HA2 GLY A 36 8.042 3.699 -3.134 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.479 3.951 -4.105 1.00 0.00 H new ATOM 532 N ASP A 37 6.999 2.400 -5.563 1.00 0.00 N ATOM 533 CA ASP A 37 6.130 2.402 -6.734 1.00 0.00 C ATOM 534 C ASP A 37 4.664 2.487 -6.323 1.00 0.00 C ATOM 535 O ASP A 37 4.038 1.474 -6.005 1.00 0.00 O ATOM 536 CB ASP A 37 6.366 1.146 -7.574 1.00 0.00 C ATOM 537 CG ASP A 37 7.446 1.342 -8.619 1.00 0.00 C ATOM 538 OD1 ASP A 37 8.590 1.666 -8.236 1.00 0.00 O ATOM 539 OD2 ASP A 37 7.148 1.172 -9.820 1.00 0.00 O ATOM 0 H ASP A 37 6.989 1.529 -5.032 1.00 0.00 H new ATOM 0 HA ASP A 37 6.372 3.280 -7.333 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.645 0.321 -6.918 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.436 0.862 -8.066 1.00 0.00 H new ATOM 544 N LEU A 38 4.122 3.699 -6.330 1.00 0.00 N ATOM 545 CA LEU A 38 2.728 3.916 -5.956 1.00 0.00 C ATOM 546 C LEU A 38 1.829 2.841 -6.557 1.00 0.00 C ATOM 547 O LEU A 38 0.871 2.393 -5.927 1.00 0.00 O ATOM 548 CB LEU A 38 2.266 5.300 -6.417 1.00 0.00 C ATOM 549 CG LEU A 38 2.466 6.441 -5.420 1.00 0.00 C ATOM 550 CD1 LEU A 38 1.428 6.371 -4.312 1.00 0.00 C ATOM 551 CD2 LEU A 38 3.872 6.402 -4.840 1.00 0.00 C ATOM 0 H LEU A 38 4.626 4.547 -6.590 1.00 0.00 H new ATOM 0 HA LEU A 38 2.655 3.858 -4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.796 5.550 -7.336 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.206 5.243 -6.666 1.00 0.00 H new ATOM 0 HG LEU A 38 2.339 7.386 -5.949 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.587 7.191 -3.612 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.430 6.450 -4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.522 5.421 -3.785 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.996 7.222 -4.132 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.028 5.453 -4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.600 6.504 -5.644 1.00 0.00 H new ATOM 563 N LYS A 39 2.146 2.427 -7.779 1.00 0.00 N ATOM 564 CA LYS A 39 1.370 1.401 -8.466 1.00 0.00 C ATOM 565 C LYS A 39 1.620 0.028 -7.850 1.00 0.00 C ATOM 566 O LYS A 39 0.711 -0.586 -7.292 1.00 0.00 O ATOM 567 CB LYS A 39 1.723 1.376 -9.954 1.00 0.00 C ATOM 568 CG LYS A 39 0.737 0.588 -10.800 1.00 0.00 C ATOM 569 CD LYS A 39 0.882 0.917 -12.277 1.00 0.00 C ATOM 570 CE LYS A 39 -0.299 0.396 -13.082 1.00 0.00 C ATOM 571 NZ LYS A 39 -0.256 0.865 -14.495 1.00 0.00 N ATOM 0 H LYS A 39 2.936 2.787 -8.315 1.00 0.00 H new ATOM 0 HA LYS A 39 0.313 1.644 -8.354 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.770 2.400 -10.325 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.718 0.947 -10.076 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.896 -0.479 -10.647 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.280 0.808 -10.475 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.963 1.997 -12.404 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.805 0.481 -12.659 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.301 -0.694 -13.061 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.229 0.725 -12.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.077 0.489 -15.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.280 1.905 -14.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.619 0.529 -14.946 1.00 0.00 H new ATOM 585 N GLN A 40 2.857 -0.447 -7.955 1.00 0.00 N ATOM 586 CA GLN A 40 3.225 -1.747 -7.408 1.00 0.00 C ATOM 587 C GLN A 40 2.838 -1.848 -5.936 1.00 0.00 C ATOM 588 O GLN A 40 2.797 -2.939 -5.368 1.00 0.00 O ATOM 589 CB GLN A 40 4.728 -1.985 -7.569 1.00 0.00 C ATOM 590 CG GLN A 40 5.100 -2.655 -8.882 1.00 0.00 C ATOM 591 CD GLN A 40 5.099 -4.168 -8.786 1.00 0.00 C ATOM 592 OE1 GLN A 40 5.863 -4.754 -8.018 1.00 0.00 O ATOM 593 NE2 GLN A 40 4.238 -4.810 -9.568 1.00 0.00 N ATOM 0 H GLN A 40 3.621 0.049 -8.414 1.00 0.00 H new ATOM 0 HA GLN A 40 2.681 -2.513 -7.962 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.248 -1.030 -7.498 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.080 -2.603 -6.743 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.399 -2.343 -9.656 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.088 -2.315 -9.192 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.623 -4.284 -10.189 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.192 -5.829 -9.547 1.00 0.00 H new ATOM 602 N ALA A 41 2.554 -0.703 -5.324 1.00 0.00 N ATOM 603 CA ALA A 41 2.168 -0.662 -3.919 1.00 0.00 C ATOM 604 C ALA A 41 0.661 -0.838 -3.759 1.00 0.00 C ATOM 605 O ALA A 41 0.204 -1.594 -2.902 1.00 0.00 O ATOM 606 CB ALA A 41 2.619 0.645 -3.285 1.00 0.00 C ATOM 0 H ALA A 41 2.584 0.209 -5.780 1.00 0.00 H new ATOM 0 HA ALA A 41 2.661 -1.489 -3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.324 0.661 -2.236 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.703 0.730 -3.358 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.154 1.482 -3.806 1.00 0.00 H new ATOM 612 N GLU A 42 -0.104 -0.134 -4.587 1.00 0.00 N ATOM 613 CA GLU A 42 -1.559 -0.212 -4.535 1.00 0.00 C ATOM 614 C GLU A 42 -2.035 -1.646 -4.752 1.00 0.00 C ATOM 615 O GLU A 42 -3.001 -2.091 -4.131 1.00 0.00 O ATOM 616 CB GLU A 42 -2.180 0.708 -5.587 1.00 0.00 C ATOM 617 CG GLU A 42 -3.563 0.271 -6.038 1.00 0.00 C ATOM 618 CD GLU A 42 -4.122 1.148 -7.142 1.00 0.00 C ATOM 619 OE1 GLU A 42 -3.664 2.303 -7.269 1.00 0.00 O ATOM 620 OE2 GLU A 42 -5.016 0.681 -7.877 1.00 0.00 O ATOM 0 H GLU A 42 0.259 0.497 -5.302 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.879 0.113 -3.545 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.241 1.718 -5.183 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.521 0.751 -6.454 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.518 -0.761 -6.387 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.242 0.290 -5.185 1.00 0.00 H new ATOM 627 N ILE A 43 -1.350 -2.362 -5.637 1.00 0.00 N ATOM 628 CA ILE A 43 -1.702 -3.745 -5.936 1.00 0.00 C ATOM 629 C ILE A 43 -1.434 -4.652 -4.739 1.00 0.00 C ATOM 630 O ILE A 43 -2.300 -5.421 -4.324 1.00 0.00 O ATOM 631 CB ILE A 43 -0.921 -4.274 -7.153 1.00 0.00 C ATOM 632 CG1 ILE A 43 -1.327 -3.514 -8.417 1.00 0.00 C ATOM 633 CG2 ILE A 43 -1.159 -5.767 -7.326 1.00 0.00 C ATOM 634 CD1 ILE A 43 -0.220 -3.412 -9.442 1.00 0.00 C ATOM 0 H ILE A 43 -0.549 -2.008 -6.159 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.767 -3.757 -6.166 1.00 0.00 H new ATOM 0 HB ILE A 43 0.143 -4.113 -6.982 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.186 -4.010 -8.870 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.648 -2.510 -8.140 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.601 -6.127 -8.190 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.825 -6.295 -6.433 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.222 -5.951 -7.479 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.579 -2.861 -10.311 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.632 -2.889 -9.007 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.086 -4.412 -9.748 1.00 0.00 H new ATOM 646 N TRP A 44 -0.229 -4.554 -4.190 1.00 0.00 N ATOM 647 CA TRP A 44 0.154 -5.365 -3.039 1.00 0.00 C ATOM 648 C TRP A 44 -0.877 -5.245 -1.922 1.00 0.00 C ATOM 649 O TRP A 44 -1.551 -6.218 -1.579 1.00 0.00 O ATOM 650 CB TRP A 44 1.531 -4.941 -2.526 1.00 0.00 C ATOM 651 CG TRP A 44 2.043 -5.806 -1.414 1.00 0.00 C ATOM 652 CD1 TRP A 44 2.702 -6.995 -1.538 1.00 0.00 C ATOM 653 CD2 TRP A 44 1.935 -5.549 -0.010 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.011 -7.494 -0.295 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.552 -6.625 0.659 1.00 0.00 C ATOM 656 CE3 TRP A 44 1.380 -4.514 0.748 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.627 -6.693 2.048 1.00 0.00 C ATOM 658 CZ3 TRP A 44 1.455 -4.584 2.126 1.00 0.00 C ATOM 659 CH2 TRP A 44 2.075 -5.667 2.765 1.00 0.00 C ATOM 0 H TRP A 44 0.499 -3.922 -4.522 1.00 0.00 H new ATOM 0 HA TRP A 44 0.198 -6.406 -3.358 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.242 -4.965 -3.352 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.480 -3.909 -2.180 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.945 -7.473 -2.475 1.00 0.00 H new ATOM 0 HE1 TRP A 44 3.502 -8.369 -0.113 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.901 -3.675 0.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.104 -7.527 2.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.028 -3.790 2.721 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.118 -5.692 3.844 1.00 0.00 H new ATOM 670 N LEU A 45 -0.996 -4.049 -1.357 1.00 0.00 N ATOM 671 CA LEU A 45 -1.946 -3.803 -0.278 1.00 0.00 C ATOM 672 C LEU A 45 -3.266 -4.519 -0.541 1.00 0.00 C ATOM 673 O LEU A 45 -3.761 -5.263 0.307 1.00 0.00 O ATOM 674 CB LEU A 45 -2.190 -2.301 -0.120 1.00 0.00 C ATOM 675 CG LEU A 45 -1.198 -1.549 0.768 1.00 0.00 C ATOM 676 CD1 LEU A 45 -1.383 -0.047 0.622 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.359 -1.969 2.221 1.00 0.00 C ATOM 0 H LEU A 45 -0.446 -3.234 -1.628 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.519 -4.195 0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.178 -1.845 -1.110 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.191 -2.157 0.285 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.188 -1.803 0.447 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.668 0.471 1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.217 0.241 -0.416 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.397 0.225 0.916 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.645 -1.424 2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.372 -1.745 2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.175 -3.039 2.313 1.00 0.00 H new ATOM 689 N HIS A 46 -3.832 -4.293 -1.723 1.00 0.00 N ATOM 690 CA HIS A 46 -5.094 -4.919 -2.099 1.00 0.00 C ATOM 691 C HIS A 46 -4.997 -6.439 -2.000 1.00 0.00 C ATOM 692 O HIS A 46 -5.823 -7.084 -1.354 1.00 0.00 O ATOM 693 CB HIS A 46 -5.485 -4.513 -3.520 1.00 0.00 C ATOM 694 CG HIS A 46 -6.011 -3.114 -3.620 1.00 0.00 C ATOM 695 ND1 HIS A 46 -6.896 -2.576 -2.710 1.00 0.00 N ATOM 696 CD2 HIS A 46 -5.770 -2.140 -4.529 1.00 0.00 C ATOM 697 CE1 HIS A 46 -7.178 -1.332 -3.056 1.00 0.00 C ATOM 698 NE2 HIS A 46 -6.507 -1.043 -4.156 1.00 0.00 N ATOM 0 H HIS A 46 -3.436 -3.681 -2.436 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.862 -4.576 -1.406 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.616 -4.613 -4.170 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.242 -5.204 -3.891 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.119 -2.212 -5.388 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.844 -0.665 -2.529 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.532 -0.150 -4.649 1.00 0.00 H new ATOM 707 N LYS A 47 -3.983 -7.005 -2.646 1.00 0.00 N ATOM 708 CA LYS A 47 -3.777 -8.449 -2.631 1.00 0.00 C ATOM 709 C LYS A 47 -3.771 -8.983 -1.202 1.00 0.00 C ATOM 710 O LYS A 47 -4.525 -9.896 -0.869 1.00 0.00 O ATOM 711 CB LYS A 47 -2.460 -8.803 -3.325 1.00 0.00 C ATOM 712 CG LYS A 47 -2.605 -9.052 -4.816 1.00 0.00 C ATOM 713 CD LYS A 47 -3.313 -7.899 -5.507 1.00 0.00 C ATOM 714 CE LYS A 47 -3.963 -8.344 -6.808 1.00 0.00 C ATOM 715 NZ LYS A 47 -2.964 -8.883 -7.772 1.00 0.00 N ATOM 0 H LYS A 47 -3.291 -6.486 -3.186 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.602 -8.915 -3.170 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.747 -7.993 -3.168 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.040 -9.693 -2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.620 -9.194 -5.260 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.164 -9.974 -4.979 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.072 -7.486 -4.843 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.599 -7.101 -5.710 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.712 -9.107 -6.597 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.485 -7.501 -7.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.426 -9.064 -8.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.199 -8.191 -7.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.568 -9.771 -7.402 1.00 0.00 H new ATOM 729 N GLU A 48 -2.917 -8.405 -0.363 1.00 0.00 N ATOM 730 CA GLU A 48 -2.815 -8.824 1.030 1.00 0.00 C ATOM 731 C GLU A 48 -4.170 -8.731 1.727 1.00 0.00 C ATOM 732 O GLU A 48 -4.546 -9.614 2.497 1.00 0.00 O ATOM 733 CB GLU A 48 -1.789 -7.965 1.771 1.00 0.00 C ATOM 734 CG GLU A 48 -0.348 -8.360 1.490 1.00 0.00 C ATOM 735 CD GLU A 48 -0.144 -8.849 0.070 1.00 0.00 C ATOM 736 OE1 GLU A 48 0.048 -8.003 -0.828 1.00 0.00 O ATOM 737 OE2 GLU A 48 -0.175 -10.079 -0.144 1.00 0.00 O ATOM 0 H GLU A 48 -2.287 -7.646 -0.623 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.487 -9.863 1.046 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.932 -6.921 1.492 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.974 -8.036 2.843 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.302 -7.504 1.672 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.047 -9.143 2.187 1.00 0.00 H new ATOM 744 N ALA A 49 -4.898 -7.654 1.450 1.00 0.00 N ATOM 745 CA ALA A 49 -6.211 -7.445 2.048 1.00 0.00 C ATOM 746 C ALA A 49 -7.168 -8.573 1.679 1.00 0.00 C ATOM 747 O ALA A 49 -7.818 -9.156 2.546 1.00 0.00 O ATOM 748 CB ALA A 49 -6.781 -6.103 1.614 1.00 0.00 C ATOM 0 H ALA A 49 -4.601 -6.913 0.815 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.093 -7.444 3.132 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.762 -5.960 2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.113 -5.303 1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -6.877 -6.083 0.528 1.00 0.00 H new ATOM 754 N GLN A 50 -7.250 -8.874 0.387 1.00 0.00 N ATOM 755 CA GLN A 50 -8.129 -9.932 -0.096 1.00 0.00 C ATOM 756 C GLN A 50 -7.804 -11.261 0.578 1.00 0.00 C ATOM 757 O GLN A 50 -8.701 -12.034 0.915 1.00 0.00 O ATOM 758 CB GLN A 50 -8.006 -10.073 -1.614 1.00 0.00 C ATOM 759 CG GLN A 50 -9.285 -10.545 -2.287 1.00 0.00 C ATOM 760 CD GLN A 50 -9.020 -11.349 -3.545 1.00 0.00 C ATOM 761 OE1 GLN A 50 -8.151 -11.002 -4.346 1.00 0.00 O ATOM 762 NE2 GLN A 50 -9.771 -12.429 -3.727 1.00 0.00 N ATOM 0 H GLN A 50 -6.719 -8.400 -0.344 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.154 -9.660 0.155 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -7.716 -9.111 -2.038 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.205 -10.776 -1.841 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -9.857 -11.153 -1.586 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -9.901 -9.681 -2.536 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -10.480 -12.680 -3.037 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -9.639 -13.008 -4.556 1.00 0.00 H new ATOM 771 N LYS A 51 -6.515 -11.521 0.770 1.00 0.00 N ATOM 772 CA LYS A 51 -6.070 -12.756 1.405 1.00 0.00 C ATOM 773 C LYS A 51 -6.316 -12.714 2.910 1.00 0.00 C ATOM 774 O LYS A 51 -7.180 -13.422 3.426 1.00 0.00 O ATOM 775 CB LYS A 51 -4.584 -12.990 1.126 1.00 0.00 C ATOM 776 CG LYS A 51 -4.247 -13.069 -0.353 1.00 0.00 C ATOM 777 CD LYS A 51 -2.787 -13.429 -0.574 1.00 0.00 C ATOM 778 CE LYS A 51 -1.862 -12.323 -0.090 1.00 0.00 C ATOM 779 NZ LYS A 51 -1.537 -12.466 1.357 1.00 0.00 N ATOM 0 H LYS A 51 -5.760 -10.893 0.495 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.646 -13.580 0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -4.007 -12.184 1.579 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.273 -13.916 1.611 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.883 -13.813 -0.833 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -4.463 -12.112 -0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.556 -14.355 -0.048 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.613 -13.613 -1.634 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.941 -12.339 -0.673 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.332 -11.355 -0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.002 -11.706 1.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.874 -13.388 1.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.507 -12.403 1.489 1.00 0.00 H new ATOM 793 N GLU A 52 -5.551 -11.879 3.606 1.00 0.00 N ATOM 794 CA GLU A 52 -5.688 -11.745 5.052 1.00 0.00 C ATOM 795 C GLU A 52 -7.130 -11.429 5.435 1.00 0.00 C ATOM 796 O GLU A 52 -7.783 -12.205 6.132 1.00 0.00 O ATOM 797 CB GLU A 52 -4.757 -10.649 5.575 1.00 0.00 C ATOM 798 CG GLU A 52 -3.327 -10.776 5.078 1.00 0.00 C ATOM 799 CD GLU A 52 -2.315 -10.230 6.067 1.00 0.00 C ATOM 800 OE1 GLU A 52 -2.651 -10.135 7.266 1.00 0.00 O ATOM 801 OE2 GLU A 52 -1.189 -9.899 5.643 1.00 0.00 O ATOM 0 H GLU A 52 -4.831 -11.286 3.193 1.00 0.00 H new ATOM 0 HA GLU A 52 -5.410 -12.696 5.507 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -5.151 -9.677 5.278 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.757 -10.673 6.665 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.107 -11.825 4.880 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -3.227 -10.245 4.131 1.00 0.00 H new ATOM 808 N GLY A 53 -7.621 -10.282 4.975 1.00 0.00 N ATOM 809 CA GLY A 53 -8.983 -9.882 5.280 1.00 0.00 C ATOM 810 C GLY A 53 -9.041 -8.672 6.190 1.00 0.00 C ATOM 811 O GLY A 53 -9.591 -8.740 7.290 1.00 0.00 O ATOM 0 H GLY A 53 -7.100 -9.623 4.397 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.510 -9.660 4.352 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.506 -10.714 5.753 1.00 0.00 H new