USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 324 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 12 SER OG : rot 180:sc= -2.44! USER MOD Single : A 15 GLN : amide:sc= -0.666 K(o=-0.67,f=-0.14) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -31:sc= 0.025 USER MOD Single : A 23 SER OG : rot 106:sc= 0.654 USER MOD Single : A 25 THR OG1 : rot -70:sc= 1.02 USER MOD Single : A 26 LYS NZ :NH3+ -159:sc= 0.395 (180deg=0.16) USER MOD Single : A 27 CYS SG : rot 160:sc= 0.384 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 63:sc= 0.267 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.341 X(o=-0.34,f=-0.71) USER MOD Single : A 39 ASN : amide:sc= 1.12 K(o=1.1,f=-0.19) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.238 K(o=-0.24,f=-8!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0.0018) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 1.26 K(o=1.3,f=-0.018) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.640 -1.802 -4.019 1.00 0.00 N ATOM 110 CA SER A 12 14.032 -2.205 -2.684 1.00 0.00 C ATOM 111 C SER A 12 12.921 -3.013 -1.999 1.00 0.00 C ATOM 112 O SER A 12 11.853 -3.238 -2.564 1.00 0.00 O ATOM 113 CB SER A 12 14.290 -0.907 -1.926 1.00 0.00 C ATOM 114 OG SER A 12 15.446 -0.907 -1.118 1.00 0.00 O ATOM 0 HA SER A 12 14.912 -2.848 -2.707 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.369 -0.093 -2.647 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.426 -0.693 -1.297 1.00 0.00 H new ATOM 0 HG SER A 12 15.534 -0.039 -0.672 1.00 0.00 H new ATOM 120 N PRO A 13 13.175 -3.453 -0.767 1.00 0.00 N ATOM 121 CA PRO A 13 12.317 -4.341 0.003 1.00 0.00 C ATOM 122 C PRO A 13 11.012 -3.665 0.385 1.00 0.00 C ATOM 123 O PRO A 13 9.979 -4.307 0.554 1.00 0.00 O ATOM 124 CB PRO A 13 13.102 -4.619 1.287 1.00 0.00 C ATOM 125 CG PRO A 13 14.534 -4.179 0.986 1.00 0.00 C ATOM 126 CD PRO A 13 14.356 -3.085 -0.036 1.00 0.00 C ATOM 0 HA PRO A 13 12.069 -5.234 -0.571 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.689 -4.064 2.129 1.00 0.00 H new ATOM 0 HB3 PRO A 13 13.062 -5.676 1.552 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.039 -3.815 1.881 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.133 -5.001 0.594 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.238 -2.113 0.442 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.222 -3.014 -0.694 1.00 0.00 H new ATOM 134 N GLU A 14 11.081 -2.343 0.518 1.00 0.00 N ATOM 135 CA GLU A 14 9.926 -1.521 0.824 1.00 0.00 C ATOM 136 C GLU A 14 9.306 -1.024 -0.467 1.00 0.00 C ATOM 137 O GLU A 14 8.100 -0.846 -0.541 1.00 0.00 O ATOM 138 CB GLU A 14 10.361 -0.312 1.646 1.00 0.00 C ATOM 139 CG GLU A 14 11.271 -0.737 2.788 1.00 0.00 C ATOM 140 CD GLU A 14 11.672 0.450 3.661 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.382 1.337 3.137 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.270 0.464 4.847 1.00 0.00 O ATOM 0 H GLU A 14 11.947 -1.814 0.415 1.00 0.00 H new ATOM 0 HA GLU A 14 9.205 -2.115 1.386 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.881 0.401 1.006 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.484 0.198 2.044 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.764 -1.484 3.399 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.166 -1.210 2.384 1.00 0.00 H new ATOM 149 N GLN A 15 10.141 -0.801 -1.483 1.00 0.00 N ATOM 150 CA GLN A 15 9.707 -0.236 -2.745 1.00 0.00 C ATOM 151 C GLN A 15 8.984 -1.277 -3.596 1.00 0.00 C ATOM 152 O GLN A 15 8.334 -0.922 -4.573 1.00 0.00 O ATOM 153 CB GLN A 15 10.934 0.288 -3.498 1.00 0.00 C ATOM 154 CG GLN A 15 11.688 1.401 -2.765 1.00 0.00 C ATOM 155 CD GLN A 15 10.800 2.594 -2.456 1.00 0.00 C ATOM 156 OE1 GLN A 15 10.794 3.589 -3.178 1.00 0.00 O ATOM 157 NE2 GLN A 15 10.038 2.498 -1.374 1.00 0.00 N ATOM 0 H GLN A 15 11.139 -1.010 -1.446 1.00 0.00 H new ATOM 0 HA GLN A 15 9.009 0.577 -2.547 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.618 -0.541 -3.679 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.618 0.659 -4.473 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.099 1.007 -1.836 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.531 1.727 -3.374 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.071 1.656 -0.800 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.419 3.267 -1.116 1.00 0.00 H new ATOM 166 N GLU A 16 9.090 -2.557 -3.235 1.00 0.00 N ATOM 167 CA GLU A 16 8.420 -3.607 -3.990 1.00 0.00 C ATOM 168 C GLU A 16 6.970 -3.702 -3.538 1.00 0.00 C ATOM 169 O GLU A 16 6.156 -4.354 -4.188 1.00 0.00 O ATOM 170 CB GLU A 16 9.159 -4.938 -3.846 1.00 0.00 C ATOM 171 CG GLU A 16 9.165 -5.387 -2.388 1.00 0.00 C ATOM 172 CD GLU A 16 9.694 -6.812 -2.252 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.931 -6.985 -2.334 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.855 -7.722 -2.067 1.00 0.00 O ATOM 0 H GLU A 16 9.628 -2.885 -2.433 1.00 0.00 H new ATOM 0 HA GLU A 16 8.431 -3.360 -5.052 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.680 -5.696 -4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.183 -4.834 -4.205 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.782 -4.709 -1.798 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.154 -5.331 -1.983 1.00 0.00 H new ATOM 181 N ALA A 17 6.657 -3.041 -2.420 1.00 0.00 N ATOM 182 CA ALA A 17 5.290 -2.883 -1.986 1.00 0.00 C ATOM 183 C ALA A 17 4.861 -1.436 -2.162 1.00 0.00 C ATOM 184 O ALA A 17 3.813 -1.183 -2.743 1.00 0.00 O ATOM 185 CB ALA A 17 5.140 -3.369 -0.545 1.00 0.00 C ATOM 0 H ALA A 17 7.346 -2.609 -1.804 1.00 0.00 H new ATOM 0 HA ALA A 17 4.629 -3.495 -2.600 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.105 -3.246 -0.225 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.416 -4.422 -0.486 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.792 -2.786 0.105 1.00 0.00 H new ATOM 191 N ILE A 18 5.662 -0.490 -1.667 1.00 0.00 N ATOM 192 CA ILE A 18 5.328 0.922 -1.733 1.00 0.00 C ATOM 193 C ILE A 18 5.109 1.394 -3.153 1.00 0.00 C ATOM 194 O ILE A 18 4.109 2.046 -3.407 1.00 0.00 O ATOM 195 CB ILE A 18 6.420 1.760 -1.063 1.00 0.00 C ATOM 196 CG1 ILE A 18 6.188 1.660 0.437 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.363 3.233 -1.481 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.423 2.118 1.207 1.00 0.00 C ATOM 0 H ILE A 18 6.554 -0.686 -1.213 1.00 0.00 H new ATOM 0 HA ILE A 18 4.388 1.055 -1.197 1.00 0.00 H new ATOM 0 HB ILE A 18 7.398 1.383 -1.362 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.331 2.271 0.719 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.948 0.631 0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.158 3.785 -0.979 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.494 3.310 -2.560 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.397 3.653 -1.202 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.235 2.038 2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.272 1.489 0.940 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.646 3.155 0.954 1.00 0.00 H new ATOM 210 N GLU A 19 6.006 1.090 -4.086 1.00 0.00 N ATOM 211 CA GLU A 19 5.839 1.634 -5.421 1.00 0.00 C ATOM 212 C GLU A 19 4.713 0.928 -6.164 1.00 0.00 C ATOM 213 O GLU A 19 4.166 1.473 -7.120 1.00 0.00 O ATOM 214 CB GLU A 19 7.158 1.579 -6.169 1.00 0.00 C ATOM 215 CG GLU A 19 8.201 2.314 -5.337 1.00 0.00 C ATOM 216 CD GLU A 19 9.362 2.803 -6.198 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.180 1.952 -6.615 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.418 4.031 -6.433 1.00 0.00 O ATOM 0 H GLU A 19 6.823 0.495 -3.949 1.00 0.00 H new ATOM 0 HA GLU A 19 5.546 2.681 -5.348 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.461 0.545 -6.333 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.059 2.041 -7.151 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.736 3.163 -4.836 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.579 1.652 -4.558 1.00 0.00 H new ATOM 225 N SER A 20 4.360 -0.281 -5.728 1.00 0.00 N ATOM 226 CA SER A 20 3.290 -1.037 -6.361 1.00 0.00 C ATOM 227 C SER A 20 1.962 -0.554 -5.797 1.00 0.00 C ATOM 228 O SER A 20 0.934 -0.554 -6.471 1.00 0.00 O ATOM 229 CB SER A 20 3.480 -2.520 -6.051 1.00 0.00 C ATOM 230 OG SER A 20 2.632 -3.302 -6.863 1.00 0.00 O ATOM 0 H SER A 20 4.801 -0.754 -4.939 1.00 0.00 H new ATOM 0 HA SER A 20 3.304 -0.893 -7.441 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.519 -2.804 -6.219 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.264 -2.709 -4.999 1.00 0.00 H new ATOM 0 HG SER A 20 2.764 -4.251 -6.656 1.00 0.00 H new ATOM 236 N PHE A 21 2.011 -0.138 -4.532 1.00 0.00 N ATOM 237 CA PHE A 21 0.860 0.266 -3.773 1.00 0.00 C ATOM 238 C PHE A 21 0.527 1.706 -4.099 1.00 0.00 C ATOM 239 O PHE A 21 -0.581 2.026 -4.518 1.00 0.00 O ATOM 240 CB PHE A 21 1.245 0.129 -2.309 1.00 0.00 C ATOM 241 CG PHE A 21 0.116 0.330 -1.345 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.283 1.619 -0.986 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.524 -0.793 -0.814 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.335 1.789 -0.074 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.571 -0.623 0.100 1.00 0.00 C ATOM 246 CZ PHE A 21 -1.974 0.668 0.472 1.00 0.00 C ATOM 0 H PHE A 21 2.883 -0.076 -4.006 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.015 -0.342 -4.003 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.669 -0.862 -2.150 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.030 0.851 -2.084 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.215 2.479 -1.408 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.213 -1.785 -1.107 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.652 2.782 0.207 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.068 -1.486 0.518 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.778 0.798 1.181 1.00 0.00 H new ATOM 256 N THR A 22 1.512 2.579 -3.904 1.00 0.00 N ATOM 257 CA THR A 22 1.389 3.994 -4.184 1.00 0.00 C ATOM 258 C THR A 22 1.031 4.264 -5.650 1.00 0.00 C ATOM 259 O THR A 22 0.399 5.279 -5.939 1.00 0.00 O ATOM 260 CB THR A 22 2.715 4.622 -3.773 1.00 0.00 C ATOM 261 OG1 THR A 22 2.532 5.986 -3.475 1.00 0.00 O ATOM 262 CG2 THR A 22 3.746 4.484 -4.889 1.00 0.00 C ATOM 0 H THR A 22 2.428 2.313 -3.542 1.00 0.00 H new ATOM 0 HA THR A 22 0.567 4.437 -3.622 1.00 0.00 H new ATOM 0 HB THR A 22 3.079 4.100 -2.888 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.813 6.349 -4.033 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.685 4.939 -4.575 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.909 3.428 -5.106 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.382 4.986 -5.785 1.00 0.00 H new ATOM 270 N SER A 23 1.412 3.382 -6.585 1.00 0.00 N ATOM 271 CA SER A 23 1.021 3.514 -7.975 1.00 0.00 C ATOM 272 C SER A 23 -0.387 2.983 -8.225 1.00 0.00 C ATOM 273 O SER A 23 -1.059 3.449 -9.144 1.00 0.00 O ATOM 274 CB SER A 23 2.012 2.722 -8.812 1.00 0.00 C ATOM 275 OG SER A 23 3.239 3.415 -8.906 1.00 0.00 O ATOM 0 H SER A 23 1.995 2.568 -6.391 1.00 0.00 H new ATOM 0 HA SER A 23 1.022 4.570 -8.243 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.174 1.741 -8.365 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.604 2.554 -9.809 1.00 0.00 H new ATOM 0 HG SER A 23 3.907 2.975 -8.340 1.00 0.00 H new ATOM 281 N LEU A 24 -0.836 2.017 -7.424 1.00 0.00 N ATOM 282 CA LEU A 24 -2.173 1.446 -7.538 1.00 0.00 C ATOM 283 C LEU A 24 -3.206 2.250 -6.745 1.00 0.00 C ATOM 284 O LEU A 24 -4.401 2.154 -7.011 1.00 0.00 O ATOM 285 CB LEU A 24 -2.081 0.001 -7.032 1.00 0.00 C ATOM 286 CG LEU A 24 -3.392 -0.782 -7.093 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.929 -0.866 -8.520 1.00 0.00 C ATOM 288 CD2 LEU A 24 -3.111 -2.193 -6.577 1.00 0.00 C ATOM 0 H LEU A 24 -0.278 1.608 -6.675 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.511 1.474 -8.574 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.330 -0.528 -7.619 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.729 0.013 -6.001 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.143 -0.275 -6.487 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.862 -1.430 -8.525 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.110 0.139 -8.900 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.199 -1.368 -9.155 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.028 -2.781 -6.607 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.356 -2.666 -7.205 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.748 -2.139 -5.551 1.00 0.00 H new ATOM 300 N THR A 25 -2.750 3.046 -5.776 1.00 0.00 N ATOM 301 CA THR A 25 -3.617 3.856 -4.932 1.00 0.00 C ATOM 302 C THR A 25 -3.465 5.331 -5.242 1.00 0.00 C ATOM 303 O THR A 25 -4.180 6.154 -4.673 1.00 0.00 O ATOM 304 CB THR A 25 -3.328 3.591 -3.453 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.014 4.004 -3.153 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.457 2.106 -3.132 1.00 0.00 C ATOM 0 H THR A 25 -1.759 3.144 -5.557 1.00 0.00 H new ATOM 0 HA THR A 25 -4.648 3.572 -5.144 1.00 0.00 H new ATOM 0 HB THR A 25 -4.051 4.148 -2.857 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.375 3.400 -3.586 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.247 1.943 -2.075 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.470 1.772 -3.357 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.746 1.540 -3.735 1.00 0.00 H new ATOM 314 N LYS A 26 -2.532 5.661 -6.147 1.00 0.00 N ATOM 315 CA LYS A 26 -2.434 6.995 -6.708 1.00 0.00 C ATOM 316 C LYS A 26 -2.111 8.037 -5.634 1.00 0.00 C ATOM 317 O LYS A 26 -2.197 9.238 -5.883 1.00 0.00 O ATOM 318 CB LYS A 26 -3.733 7.284 -7.474 1.00 0.00 C ATOM 319 CG LYS A 26 -4.246 6.041 -8.227 1.00 0.00 C ATOM 320 CD LYS A 26 -3.393 5.722 -9.453 1.00 0.00 C ATOM 321 CE LYS A 26 -3.735 4.316 -9.954 1.00 0.00 C ATOM 322 NZ LYS A 26 -2.986 3.996 -11.186 1.00 0.00 N ATOM 0 H LYS A 26 -1.834 5.008 -6.502 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.600 7.055 -7.408 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.497 7.627 -6.776 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.563 8.094 -8.184 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.247 5.184 -7.553 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.278 6.205 -8.536 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.576 6.455 -10.239 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.335 5.783 -9.200 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.501 3.584 -9.181 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.806 4.245 -10.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.469 3.229 -11.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.938 4.840 -11.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.022 3.693 -10.938 1.00 0.00 H new ATOM 336 N CYS A 27 -1.738 7.566 -4.440 1.00 0.00 N ATOM 337 CA CYS A 27 -1.395 8.402 -3.303 1.00 0.00 C ATOM 338 C CYS A 27 0.117 8.651 -3.275 1.00 0.00 C ATOM 339 O CYS A 27 0.803 8.420 -4.271 1.00 0.00 O ATOM 340 CB CYS A 27 -1.900 7.707 -2.037 1.00 0.00 C ATOM 341 SG CYS A 27 -2.024 8.910 -0.689 1.00 0.00 S ATOM 0 H CYS A 27 -1.667 6.568 -4.240 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.869 9.381 -3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.873 7.253 -2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.221 6.901 -1.757 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.826 8.454 0.227 1.00 0.00 H new ATOM 347 N ASP A 28 0.640 9.121 -2.138 1.00 0.00 N ATOM 348 CA ASP A 28 2.060 9.400 -1.976 1.00 0.00 C ATOM 349 C ASP A 28 2.761 8.216 -1.300 1.00 0.00 C ATOM 350 O ASP A 28 2.156 7.559 -0.448 1.00 0.00 O ATOM 351 CB ASP A 28 2.221 10.695 -1.179 1.00 0.00 C ATOM 352 CG ASP A 28 3.666 11.177 -1.171 1.00 0.00 C ATOM 353 OD1 ASP A 28 4.446 10.648 -0.350 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.982 12.071 -1.990 1.00 0.00 O ATOM 0 H ASP A 28 0.084 9.317 -1.305 1.00 0.00 H new ATOM 0 HA ASP A 28 2.532 9.534 -2.949 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.582 11.467 -1.607 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.885 10.536 -0.154 1.00 0.00 H new ATOM 359 N PRO A 29 4.021 7.921 -1.653 1.00 0.00 N ATOM 360 CA PRO A 29 4.794 6.839 -1.055 1.00 0.00 C ATOM 361 C PRO A 29 4.883 6.891 0.471 1.00 0.00 C ATOM 362 O PRO A 29 5.215 5.878 1.089 1.00 0.00 O ATOM 363 CB PRO A 29 6.188 6.954 -1.678 1.00 0.00 C ATOM 364 CG PRO A 29 5.913 7.597 -3.033 1.00 0.00 C ATOM 365 CD PRO A 29 4.789 8.573 -2.699 1.00 0.00 C ATOM 0 HA PRO A 29 4.304 5.887 -1.257 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.852 7.567 -1.069 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.663 5.979 -1.784 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.792 8.107 -3.429 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.608 6.863 -3.779 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.186 9.530 -2.359 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.171 8.777 -3.573 1.00 0.00 H new ATOM 373 N LYS A 30 4.598 8.038 1.096 1.00 0.00 N ATOM 374 CA LYS A 30 4.630 8.153 2.547 1.00 0.00 C ATOM 375 C LYS A 30 3.327 7.678 3.183 1.00 0.00 C ATOM 376 O LYS A 30 3.261 7.533 4.400 1.00 0.00 O ATOM 377 CB LYS A 30 4.947 9.597 2.945 1.00 0.00 C ATOM 378 CG LYS A 30 3.733 10.516 2.778 1.00 0.00 C ATOM 379 CD LYS A 30 4.086 11.969 3.110 1.00 0.00 C ATOM 380 CE LYS A 30 5.135 12.515 2.138 1.00 0.00 C ATOM 381 NZ LYS A 30 5.453 13.925 2.433 1.00 0.00 N ATOM 0 H LYS A 30 4.342 8.899 0.613 1.00 0.00 H new ATOM 0 HA LYS A 30 5.418 7.501 2.924 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.281 9.622 3.982 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.770 9.969 2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.365 10.454 1.754 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.926 10.178 3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.188 12.585 3.064 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.464 12.031 4.131 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.042 11.914 2.202 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.767 12.429 1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.166 14.268 1.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.591 14.500 2.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.826 14.002 3.401 1.00 0.00 H new ATOM 395 N VAL A 31 2.299 7.434 2.371 1.00 0.00 N ATOM 396 CA VAL A 31 1.031 6.912 2.854 1.00 0.00 C ATOM 397 C VAL A 31 0.992 5.399 2.665 1.00 0.00 C ATOM 398 O VAL A 31 0.445 4.689 3.507 1.00 0.00 O ATOM 399 CB VAL A 31 -0.135 7.601 2.136 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.469 7.121 2.710 1.00 0.00 C ATOM 401 CG2 VAL A 31 -0.046 9.117 2.333 1.00 0.00 C ATOM 0 H VAL A 31 2.326 7.594 1.364 1.00 0.00 H new ATOM 0 HA VAL A 31 0.932 7.123 3.919 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.077 7.354 1.076 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.288 7.618 2.191 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.556 6.043 2.576 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.515 7.359 3.773 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.878 9.600 1.820 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.092 9.349 3.397 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.895 9.483 1.922 1.00 0.00 H new ATOM 411 N SER A 32 1.571 4.892 1.567 1.00 0.00 N ATOM 412 CA SER A 32 1.630 3.454 1.345 1.00 0.00 C ATOM 413 C SER A 32 2.230 2.771 2.561 1.00 0.00 C ATOM 414 O SER A 32 1.662 1.832 3.115 1.00 0.00 O ATOM 415 CB SER A 32 2.558 3.147 0.176 1.00 0.00 C ATOM 416 OG SER A 32 2.633 1.750 0.048 1.00 0.00 O ATOM 0 H SER A 32 1.998 5.455 0.831 1.00 0.00 H new ATOM 0 HA SER A 32 0.618 3.101 1.149 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.179 3.596 -0.742 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.548 3.569 0.352 1.00 0.00 H new ATOM 0 HG SER A 32 1.745 1.393 -0.163 1.00 0.00 H new ATOM 422 N ARG A 33 3.398 3.271 2.967 1.00 0.00 N ATOM 423 CA ARG A 33 4.178 2.717 4.056 1.00 0.00 C ATOM 424 C ARG A 33 3.381 2.739 5.354 1.00 0.00 C ATOM 425 O ARG A 33 3.499 1.813 6.142 1.00 0.00 O ATOM 426 CB ARG A 33 5.488 3.502 4.098 1.00 0.00 C ATOM 427 CG ARG A 33 5.342 4.904 4.693 1.00 0.00 C ATOM 428 CD ARG A 33 6.688 5.628 4.643 1.00 0.00 C ATOM 429 NE ARG A 33 7.164 5.779 3.264 1.00 0.00 N ATOM 430 CZ ARG A 33 8.398 6.162 2.935 1.00 0.00 C ATOM 431 NH1 ARG A 33 9.298 6.446 3.870 1.00 0.00 N ATOM 432 NH2 ARG A 33 8.738 6.264 1.653 1.00 0.00 N ATOM 0 H ARG A 33 3.830 4.088 2.535 1.00 0.00 H new ATOM 0 HA ARG A 33 4.414 1.663 3.907 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.219 2.943 4.682 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.885 3.585 3.086 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.593 5.469 4.138 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.992 4.838 5.723 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.592 6.610 5.106 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.424 5.072 5.225 1.00 0.00 H new ATOM 0 HE ARG A 33 6.509 5.578 2.508 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.049 6.372 4.856 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.238 6.738 3.601 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.056 6.050 0.926 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.681 6.557 1.397 1.00 0.00 H new ATOM 446 N LYS A 34 2.564 3.764 5.603 1.00 0.00 N ATOM 447 CA LYS A 34 1.815 3.818 6.851 1.00 0.00 C ATOM 448 C LYS A 34 0.606 2.889 6.853 1.00 0.00 C ATOM 449 O LYS A 34 0.018 2.678 7.911 1.00 0.00 O ATOM 450 CB LYS A 34 1.365 5.254 7.117 1.00 0.00 C ATOM 451 CG LYS A 34 2.569 6.153 7.403 1.00 0.00 C ATOM 452 CD LYS A 34 2.123 7.542 7.862 1.00 0.00 C ATOM 453 CE LYS A 34 1.251 8.226 6.807 1.00 0.00 C ATOM 454 NZ LYS A 34 0.828 9.571 7.252 1.00 0.00 N ATOM 0 H LYS A 34 2.409 4.549 4.971 1.00 0.00 H new ATOM 0 HA LYS A 34 2.481 3.477 7.643 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.817 5.634 6.255 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.680 5.275 7.964 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.194 5.696 8.171 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.181 6.242 6.506 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.567 7.457 8.796 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.999 8.158 8.067 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.804 8.307 5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.372 7.614 6.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.238 10.010 6.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.280 9.489 8.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.668 10.161 7.421 1.00 0.00 H new ATOM 468 N TYR A 35 0.218 2.328 5.702 1.00 0.00 N ATOM 469 CA TYR A 35 -0.830 1.309 5.658 1.00 0.00 C ATOM 470 C TYR A 35 -0.200 -0.068 5.501 1.00 0.00 C ATOM 471 O TYR A 35 -0.825 -1.078 5.817 1.00 0.00 O ATOM 472 CB TYR A 35 -1.791 1.573 4.498 1.00 0.00 C ATOM 473 CG TYR A 35 -2.806 2.670 4.737 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.394 3.999 4.891 1.00 0.00 C ATOM 475 CD2 TYR A 35 -4.171 2.350 4.786 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.344 5.014 5.061 1.00 0.00 C ATOM 477 CE2 TYR A 35 -5.133 3.358 4.957 1.00 0.00 C ATOM 478 CZ TYR A 35 -4.715 4.700 5.085 1.00 0.00 C ATOM 479 OH TYR A 35 -5.629 5.700 5.230 1.00 0.00 O ATOM 0 H TYR A 35 0.614 2.564 4.792 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.393 1.348 6.591 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.206 1.828 3.614 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.324 0.650 4.272 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.342 4.242 4.879 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.484 1.321 4.691 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.024 6.039 5.174 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.183 3.109 4.990 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.533 5.320 5.226 1.00 0.00 H new ATOM 489 N LEU A 36 1.042 -0.112 5.019 1.00 0.00 N ATOM 490 CA LEU A 36 1.784 -1.360 4.920 1.00 0.00 C ATOM 491 C LEU A 36 2.270 -1.743 6.312 1.00 0.00 C ATOM 492 O LEU A 36 2.289 -2.917 6.662 1.00 0.00 O ATOM 493 CB LEU A 36 2.957 -1.161 3.954 1.00 0.00 C ATOM 494 CG LEU A 36 2.514 -1.195 2.489 1.00 0.00 C ATOM 495 CD1 LEU A 36 3.675 -0.745 1.611 1.00 0.00 C ATOM 496 CD2 LEU A 36 2.117 -2.606 2.052 1.00 0.00 C ATOM 0 H LEU A 36 1.553 0.707 4.691 1.00 0.00 H new ATOM 0 HA LEU A 36 1.156 -2.164 4.536 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.440 -0.206 4.163 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.701 -1.939 4.125 1.00 0.00 H new ATOM 0 HG LEU A 36 1.652 -0.536 2.386 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.369 -0.766 0.565 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.966 0.269 1.884 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.522 -1.416 1.755 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.809 -2.590 1.007 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.969 -3.276 2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.290 -2.959 2.669 1.00 0.00 H new ATOM 508 N GLN A 37 2.660 -0.749 7.111 1.00 0.00 N ATOM 509 CA GLN A 37 3.138 -0.958 8.466 1.00 0.00 C ATOM 510 C GLN A 37 2.012 -1.433 9.386 1.00 0.00 C ATOM 511 O GLN A 37 2.269 -1.886 10.498 1.00 0.00 O ATOM 512 CB GLN A 37 3.738 0.348 8.958 1.00 0.00 C ATOM 513 CG GLN A 37 4.998 0.581 8.130 1.00 0.00 C ATOM 514 CD GLN A 37 5.504 1.999 8.277 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.236 2.680 9.263 1.00 0.00 O ATOM 516 NE2 GLN A 37 6.248 2.456 7.282 1.00 0.00 N ATOM 0 H GLN A 37 2.650 0.231 6.827 1.00 0.00 H new ATOM 0 HA GLN A 37 3.896 -1.741 8.475 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.034 1.170 8.833 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.976 0.290 10.020 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.774 -0.118 8.442 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.788 0.376 7.080 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.449 1.859 6.479 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.621 3.405 7.318 1.00 0.00 H new ATOM 525 N ARG A 38 0.764 -1.326 8.915 1.00 0.00 N ATOM 526 CA ARG A 38 -0.418 -1.768 9.647 1.00 0.00 C ATOM 527 C ARG A 38 -0.756 -3.221 9.332 1.00 0.00 C ATOM 528 O ARG A 38 -1.598 -3.815 10.003 1.00 0.00 O ATOM 529 CB ARG A 38 -1.609 -0.886 9.255 1.00 0.00 C ATOM 530 CG ARG A 38 -1.449 0.545 9.764 1.00 0.00 C ATOM 531 CD ARG A 38 -2.601 1.432 9.284 1.00 0.00 C ATOM 532 NE ARG A 38 -3.904 0.811 9.533 1.00 0.00 N ATOM 533 CZ ARG A 38 -4.652 0.989 10.626 1.00 0.00 C ATOM 534 NH1 ARG A 38 -4.257 1.795 11.606 1.00 0.00 N ATOM 535 NH2 ARG A 38 -5.815 0.352 10.731 1.00 0.00 N ATOM 0 H ARG A 38 0.549 -0.924 8.002 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.210 -1.685 10.714 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.712 -0.876 8.170 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.527 -1.314 9.658 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.415 0.545 10.853 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.501 0.955 9.416 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.554 2.395 9.792 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.489 1.628 8.218 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.271 0.191 8.812 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.369 2.291 11.532 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.842 1.918 12.432 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.128 -0.265 9.982 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.394 0.481 11.561 1.00 0.00 H new ATOM 549 N ASN A 39 -0.104 -3.795 8.318 1.00 0.00 N ATOM 550 CA ASN A 39 -0.454 -5.108 7.798 1.00 0.00 C ATOM 551 C ASN A 39 0.792 -5.927 7.451 1.00 0.00 C ATOM 552 O ASN A 39 0.751 -6.752 6.540 1.00 0.00 O ATOM 553 CB ASN A 39 -1.380 -4.941 6.589 1.00 0.00 C ATOM 554 CG ASN A 39 -2.682 -4.238 6.957 1.00 0.00 C ATOM 555 OD1 ASN A 39 -3.668 -4.887 7.292 1.00 0.00 O ATOM 556 ND2 ASN A 39 -2.690 -2.909 6.896 1.00 0.00 N ATOM 0 H ASN A 39 0.682 -3.357 7.837 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.982 -5.667 8.571 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.866 -4.370 5.815 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.604 -5.920 6.166 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.537 -2.393 7.133 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.849 -2.406 6.613 1.00 0.00 H new ATOM 563 N HIS A 40 1.897 -5.702 8.171 1.00 0.00 N ATOM 564 CA HIS A 40 3.156 -6.419 7.971 1.00 0.00 C ATOM 565 C HIS A 40 3.639 -6.364 6.522 1.00 0.00 C ATOM 566 O HIS A 40 4.266 -7.302 6.033 1.00 0.00 O ATOM 567 CB HIS A 40 3.027 -7.857 8.456 1.00 0.00 C ATOM 568 CG HIS A 40 2.319 -8.001 9.778 1.00 0.00 C ATOM 569 ND1 HIS A 40 2.612 -7.289 10.945 1.00 0.00 N ATOM 570 CD2 HIS A 40 1.287 -8.858 10.021 1.00 0.00 C ATOM 571 CE1 HIS A 40 1.739 -7.736 11.862 1.00 0.00 C ATOM 572 NE2 HIS A 40 0.933 -8.677 11.337 1.00 0.00 N ATOM 0 H HIS A 40 1.940 -5.008 8.917 1.00 0.00 H new ATOM 0 HA HIS A 40 3.917 -5.914 8.567 1.00 0.00 H new ATOM 0 HB2 HIS A 40 2.490 -8.436 7.704 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.023 -8.291 8.541 1.00 0.00 H new ATOM 0 HD2 HIS A 40 0.837 -9.544 9.319 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.690 -7.387 12.883 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.189 -9.170 11.830 1.00 0.00 H new ATOM 580 N TRP A 41 3.338 -5.257 5.840 1.00 0.00 N ATOM 581 CA TRP A 41 3.683 -5.023 4.450 1.00 0.00 C ATOM 582 C TRP A 41 3.098 -6.076 3.510 1.00 0.00 C ATOM 583 O TRP A 41 3.696 -6.403 2.485 1.00 0.00 O ATOM 584 CB TRP A 41 5.189 -4.814 4.284 1.00 0.00 C ATOM 585 CG TRP A 41 5.743 -3.641 5.020 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.670 -3.426 6.351 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.464 -2.500 4.469 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.305 -2.243 6.658 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.810 -1.621 5.534 1.00 0.00 C ATOM 590 CE3 TRP A 41 6.838 -2.109 3.172 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.515 -0.431 5.325 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.495 -0.897 2.950 1.00 0.00 C ATOM 593 CH2 TRP A 41 7.867 -0.073 4.016 1.00 0.00 C ATOM 0 H TRP A 41 2.831 -4.478 6.260 1.00 0.00 H new ATOM 0 HA TRP A 41 3.208 -4.091 4.144 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.706 -5.713 4.620 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.411 -4.697 3.223 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.189 -4.080 7.064 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.392 -1.871 7.604 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.614 -2.755 2.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.784 0.201 6.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.719 -0.591 1.939 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.423 0.835 3.832 1.00 0.00 H new ATOM 604 N ASN A 42 1.924 -6.610 3.860 1.00 0.00 N ATOM 605 CA ASN A 42 1.182 -7.494 2.987 1.00 0.00 C ATOM 606 C ASN A 42 0.381 -6.588 2.075 1.00 0.00 C ATOM 607 O ASN A 42 -0.511 -5.882 2.542 1.00 0.00 O ATOM 608 CB ASN A 42 0.253 -8.381 3.809 1.00 0.00 C ATOM 609 CG ASN A 42 -0.384 -9.444 2.928 1.00 0.00 C ATOM 610 OD1 ASN A 42 -1.158 -9.120 2.029 1.00 0.00 O ATOM 611 ND2 ASN A 42 -0.064 -10.709 3.169 1.00 0.00 N ATOM 0 H ASN A 42 1.471 -6.436 4.757 1.00 0.00 H new ATOM 0 HA ASN A 42 1.839 -8.153 2.419 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.812 -8.856 4.615 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.523 -7.773 4.274 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.464 -11.454 2.599 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.582 -10.937 3.925 1.00 0.00 H new ATOM 618 N ILE A 43 0.684 -6.591 0.780 1.00 0.00 N ATOM 619 CA ILE A 43 0.093 -5.583 -0.076 1.00 0.00 C ATOM 620 C ILE A 43 -1.396 -5.840 -0.304 1.00 0.00 C ATOM 621 O ILE A 43 -2.115 -4.944 -0.734 1.00 0.00 O ATOM 622 CB ILE A 43 0.887 -5.498 -1.386 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.764 -4.088 -1.965 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.393 -6.545 -2.380 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.564 -3.925 -3.258 1.00 0.00 C ATOM 0 H ILE A 43 1.309 -7.253 0.320 1.00 0.00 H new ATOM 0 HA ILE A 43 0.152 -4.613 0.418 1.00 0.00 H new ATOM 0 HB ILE A 43 1.938 -5.704 -1.185 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.286 -3.866 -2.158 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.113 -3.363 -1.230 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.968 -6.470 -3.303 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.520 -7.540 -1.954 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.662 -6.374 -2.594 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.447 -2.908 -3.633 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.618 -4.120 -3.061 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.198 -4.631 -4.004 1.00 0.00 H new ATOM 637 N ASN A 44 -1.881 -7.053 -0.019 1.00 0.00 N ATOM 638 CA ASN A 44 -3.273 -7.386 -0.271 1.00 0.00 C ATOM 639 C ASN A 44 -4.096 -6.928 0.919 1.00 0.00 C ATOM 640 O ASN A 44 -5.179 -6.364 0.769 1.00 0.00 O ATOM 641 CB ASN A 44 -3.401 -8.896 -0.479 1.00 0.00 C ATOM 642 CG ASN A 44 -4.864 -9.301 -0.540 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.362 -9.987 0.349 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.565 -8.882 -1.584 1.00 0.00 N ATOM 0 H ASN A 44 -1.329 -7.811 0.383 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.636 -6.887 -1.170 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.898 -9.186 -1.402 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.904 -9.425 0.335 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.551 -9.128 -1.668 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.118 -8.314 -2.303 1.00 0.00 H new ATOM 651 N TYR A 45 -3.560 -7.182 2.110 1.00 0.00 N ATOM 652 CA TYR A 45 -4.182 -6.799 3.361 1.00 0.00 C ATOM 653 C TYR A 45 -4.168 -5.282 3.497 1.00 0.00 C ATOM 654 O TYR A 45 -5.138 -4.680 3.949 1.00 0.00 O ATOM 655 CB TYR A 45 -3.349 -7.394 4.494 1.00 0.00 C ATOM 656 CG TYR A 45 -3.235 -8.901 4.555 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.933 -9.730 3.661 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.401 -9.470 5.530 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.776 -11.121 3.726 1.00 0.00 C ATOM 660 CE2 TYR A 45 -2.244 -10.860 5.606 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.934 -11.693 4.704 1.00 0.00 C ATOM 662 OH TYR A 45 -2.784 -13.047 4.773 1.00 0.00 O ATOM 0 H TYR A 45 -2.670 -7.666 2.228 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.211 -7.157 3.395 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.342 -6.982 4.424 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.770 -7.049 5.439 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.591 -9.295 2.923 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.877 -8.832 6.226 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.300 -11.756 3.027 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.596 -11.292 6.354 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.169 -13.271 5.502 1.00 0.00 H new ATOM 672 N ALA A 46 -3.052 -4.662 3.096 1.00 0.00 N ATOM 673 CA ALA A 46 -2.866 -3.230 3.211 1.00 0.00 C ATOM 674 C ALA A 46 -3.736 -2.469 2.213 1.00 0.00 C ATOM 675 O ALA A 46 -4.110 -1.327 2.473 1.00 0.00 O ATOM 676 CB ALA A 46 -1.381 -2.940 3.004 1.00 0.00 C ATOM 0 H ALA A 46 -2.257 -5.150 2.683 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.178 -2.889 4.198 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.205 -1.867 3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.799 -3.461 3.764 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.077 -3.284 2.015 1.00 0.00 H new ATOM 682 N LEU A 47 -4.067 -3.083 1.069 1.00 0.00 N ATOM 683 CA LEU A 47 -4.928 -2.429 0.092 1.00 0.00 C ATOM 684 C LEU A 47 -6.373 -2.437 0.573 1.00 0.00 C ATOM 685 O LEU A 47 -7.108 -1.485 0.321 1.00 0.00 O ATOM 686 CB LEU A 47 -4.807 -3.125 -1.270 1.00 0.00 C ATOM 687 CG LEU A 47 -3.561 -2.686 -2.042 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.388 -3.586 -3.266 1.00 0.00 C ATOM 689 CD2 LEU A 47 -3.683 -1.241 -2.523 1.00 0.00 C ATOM 0 H LEU A 47 -3.754 -4.017 0.806 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.609 -1.393 -0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.777 -4.204 -1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.694 -2.909 -1.865 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.705 -2.763 -1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.502 -3.279 -3.821 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.274 -4.621 -2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.265 -3.501 -3.907 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.781 -0.961 -3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.547 -1.148 -3.181 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.808 -0.581 -1.665 1.00 0.00 H new ATOM 701 N ASN A 48 -6.791 -3.496 1.269 1.00 0.00 N ATOM 702 CA ASN A 48 -8.137 -3.559 1.818 1.00 0.00 C ATOM 703 C ASN A 48 -8.258 -2.601 3.004 1.00 0.00 C ATOM 704 O ASN A 48 -9.339 -2.081 3.271 1.00 0.00 O ATOM 705 CB ASN A 48 -8.449 -4.996 2.239 1.00 0.00 C ATOM 706 CG ASN A 48 -8.860 -5.856 1.051 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.043 -6.092 0.829 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.894 -6.334 0.275 1.00 0.00 N ATOM 0 H ASN A 48 -6.216 -4.316 1.463 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.859 -3.255 1.060 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.573 -5.433 2.718 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.249 -4.992 2.979 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.127 -6.914 -0.531 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.919 -6.121 0.485 1.00 0.00 H new ATOM 715 N ASP A 49 -7.149 -2.366 3.712 1.00 0.00 N ATOM 716 CA ASP A 49 -7.118 -1.491 4.873 1.00 0.00 C ATOM 717 C ASP A 49 -7.086 -0.020 4.456 1.00 0.00 C ATOM 718 O ASP A 49 -7.382 0.854 5.262 1.00 0.00 O ATOM 719 CB ASP A 49 -5.896 -1.876 5.711 1.00 0.00 C ATOM 720 CG ASP A 49 -5.864 -1.196 7.075 1.00 0.00 C ATOM 721 OD1 ASP A 49 -6.951 -0.971 7.650 1.00 0.00 O ATOM 722 OD2 ASP A 49 -4.738 -0.911 7.536 1.00 0.00 O ATOM 0 H ASP A 49 -6.245 -2.783 3.489 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.023 -1.614 5.467 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.886 -2.957 5.851 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.991 -1.617 5.162 1.00 0.00 H new ATOM 727 N TYR A 50 -6.732 0.247 3.197 1.00 0.00 N ATOM 728 CA TYR A 50 -6.791 1.563 2.583 1.00 0.00 C ATOM 729 C TYR A 50 -8.119 1.773 1.869 1.00 0.00 C ATOM 730 O TYR A 50 -8.668 2.871 1.906 1.00 0.00 O ATOM 731 CB TYR A 50 -5.601 1.667 1.634 1.00 0.00 C ATOM 732 CG TYR A 50 -5.460 2.987 0.915 1.00 0.00 C ATOM 733 CD1 TYR A 50 -6.213 3.219 -0.242 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.580 3.970 1.389 1.00 0.00 C ATOM 735 CE1 TYR A 50 -6.096 4.432 -0.929 1.00 0.00 C ATOM 736 CE2 TYR A 50 -4.451 5.187 0.703 1.00 0.00 C ATOM 737 CZ TYR A 50 -5.216 5.426 -0.458 1.00 0.00 C ATOM 738 OH TYR A 50 -5.102 6.612 -1.121 1.00 0.00 O ATOM 0 H TYR A 50 -6.387 -0.473 2.562 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.733 2.350 3.335 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.689 1.482 2.201 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.681 0.874 0.890 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.887 2.458 -0.606 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.001 3.790 2.283 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.680 4.606 -1.820 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.766 5.940 1.064 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.452 7.183 -0.660 1.00 0.00 H new ATOM 748 N TYR A 51 -8.652 0.735 1.221 1.00 0.00 N ATOM 749 CA TYR A 51 -9.980 0.808 0.629 1.00 0.00 C ATOM 750 C TYR A 51 -11.033 0.930 1.731 1.00 0.00 C ATOM 751 O TYR A 51 -12.182 1.269 1.456 1.00 0.00 O ATOM 752 CB TYR A 51 -10.239 -0.430 -0.232 1.00 0.00 C ATOM 753 CG TYR A 51 -9.313 -0.608 -1.421 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.526 0.456 -1.892 1.00 0.00 C ATOM 755 CD2 TYR A 51 -9.244 -1.858 -2.060 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.678 0.277 -2.994 1.00 0.00 C ATOM 757 CE2 TYR A 51 -8.399 -2.044 -3.163 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.615 -0.975 -3.636 1.00 0.00 C ATOM 759 OH TYR A 51 -6.793 -1.153 -4.711 1.00 0.00 O ATOM 0 H TYR A 51 -8.182 -0.162 1.096 1.00 0.00 H new ATOM 0 HA TYR A 51 -10.041 1.689 -0.009 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.161 -1.314 0.401 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -11.265 -0.388 -0.597 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.574 1.417 -1.402 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.845 -2.680 -1.699 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -7.074 1.098 -3.350 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.350 -3.007 -3.650 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.870 -2.076 -5.033 1.00 0.00 H new ATOM 769 N ASP A 52 -10.647 0.656 2.981 1.00 0.00 N ATOM 770 CA ASP A 52 -11.551 0.771 4.115 1.00 0.00 C ATOM 771 C ASP A 52 -11.710 2.222 4.547 1.00 0.00 C ATOM 772 O ASP A 52 -12.623 2.561 5.298 1.00 0.00 O ATOM 773 CB ASP A 52 -11.026 -0.096 5.256 1.00 0.00 C ATOM 774 CG ASP A 52 -12.004 -0.124 6.424 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.182 -0.467 6.173 1.00 0.00 O ATOM 776 OD2 ASP A 52 -11.565 0.200 7.552 1.00 0.00 O ATOM 0 H ASP A 52 -9.705 0.351 3.228 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.541 0.419 3.825 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -10.856 -1.111 4.896 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.063 0.287 5.594 1.00 0.00 H new