USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 307 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 10 GLN : amide:sc= -0.0215 K(o=-0.021,f=-0.69) USER MOD Single : A 12 GLN : amide:sc= -2.72 K(o=-2.7,f=-5.8!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 160:sc= -0.431 (180deg=-0.965) USER MOD Single : A 23 ASN : amide:sc= -2.41 K(o=-2.4,f=-0.68) USER MOD Single : A 27 ASN : amide:sc= 0.362 K(o=0.36,f=-3.2) USER MOD Single : A 29 GLN : amide:sc= -0.293 X(o=-0.29,f=-0.28) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.28 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.153 X(o=-0.15,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.438 7.652 1.568 1.00 0.00 N ATOM 84 CA PHE A 9 2.310 6.219 1.771 1.00 0.00 C ATOM 85 C PHE A 9 3.565 5.484 1.297 1.00 0.00 C ATOM 86 O PHE A 9 3.475 4.527 0.529 1.00 0.00 O ATOM 87 CB PHE A 9 1.114 5.754 0.938 1.00 0.00 C ATOM 88 CG PHE A 9 -0.155 6.581 1.154 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.775 6.571 2.365 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.662 7.326 0.136 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.953 7.338 2.565 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.840 8.094 0.337 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.460 8.083 1.547 1.00 0.00 C ATOM 0 HA PHE A 9 2.175 6.004 2.831 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.384 5.790 -0.118 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.901 4.712 1.177 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.371 5.980 3.174 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.169 7.334 -0.825 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.446 7.330 3.526 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.243 8.686 -0.471 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.356 8.667 1.700 1.00 0.00 H new ATOM 103 N GLN A 10 4.706 5.959 1.773 1.00 0.00 N ATOM 104 CA GLN A 10 5.978 5.359 1.407 1.00 0.00 C ATOM 105 C GLN A 10 6.175 4.037 2.151 1.00 0.00 C ATOM 106 O GLN A 10 6.085 2.965 1.554 1.00 0.00 O ATOM 107 CB GLN A 10 7.137 6.320 1.680 1.00 0.00 C ATOM 108 CG GLN A 10 8.431 5.553 1.958 1.00 0.00 C ATOM 109 CD GLN A 10 9.653 6.365 1.526 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.605 7.575 1.376 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.749 5.635 1.337 1.00 0.00 N ATOM 0 H GLN A 10 4.777 6.753 2.409 1.00 0.00 H new ATOM 0 HA GLN A 10 5.965 5.153 0.337 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.277 6.979 0.823 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.895 6.954 2.533 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.500 5.323 3.021 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.415 4.602 1.426 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.720 4.626 1.480 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.618 6.085 1.049 1.00 0.00 H new ATOM 120 N VAL A 11 6.439 4.156 3.444 1.00 0.00 N ATOM 121 CA VAL A 11 6.649 2.983 4.276 1.00 0.00 C ATOM 122 C VAL A 11 5.644 1.898 3.883 1.00 0.00 C ATOM 123 O VAL A 11 6.031 0.771 3.578 1.00 0.00 O ATOM 124 CB VAL A 11 6.565 3.369 5.754 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.809 2.154 6.652 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.544 4.498 6.082 1.00 0.00 C ATOM 0 H VAL A 11 6.512 5.047 3.936 1.00 0.00 H new ATOM 0 HA VAL A 11 7.647 2.575 4.117 1.00 0.00 H new ATOM 0 HB VAL A 11 5.556 3.733 5.949 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.744 2.455 7.697 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.057 1.393 6.446 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.801 1.748 6.453 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.464 4.753 7.139 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.561 4.173 5.863 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.305 5.374 5.478 1.00 0.00 H new ATOM 136 N GLN A 12 4.375 2.276 3.904 1.00 0.00 N ATOM 137 CA GLN A 12 3.312 1.349 3.555 1.00 0.00 C ATOM 138 C GLN A 12 3.572 0.739 2.176 1.00 0.00 C ATOM 139 O GLN A 12 3.419 -0.467 1.988 1.00 0.00 O ATOM 140 CB GLN A 12 1.946 2.038 3.601 1.00 0.00 C ATOM 141 CG GLN A 12 1.525 2.324 5.043 1.00 0.00 C ATOM 142 CD GLN A 12 1.254 3.815 5.251 1.00 0.00 C ATOM 143 OE1 GLN A 12 1.523 4.646 4.398 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.707 4.108 6.427 1.00 0.00 N ATOM 0 H GLN A 12 4.059 3.212 4.157 1.00 0.00 H new ATOM 0 HA GLN A 12 3.301 0.545 4.291 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.986 2.971 3.038 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.200 1.407 3.119 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.630 1.751 5.284 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.308 1.995 5.726 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.507 3.364 7.096 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.487 5.076 6.660 1.00 0.00 H new ATOM 153 N LEU A 13 3.961 1.600 1.247 1.00 0.00 N ATOM 154 CA LEU A 13 4.244 1.161 -0.109 1.00 0.00 C ATOM 155 C LEU A 13 5.485 0.265 -0.102 1.00 0.00 C ATOM 156 O LEU A 13 5.592 -0.659 -0.906 1.00 0.00 O ATOM 157 CB LEU A 13 4.359 2.363 -1.048 1.00 0.00 C ATOM 158 CG LEU A 13 3.044 2.899 -1.616 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.271 4.194 -2.398 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.338 1.836 -2.461 1.00 0.00 C ATOM 0 H LEU A 13 4.087 2.600 1.407 1.00 0.00 H new ATOM 0 HA LEU A 13 3.420 0.562 -0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.856 3.171 -0.512 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.006 2.088 -1.881 1.00 0.00 H new ATOM 0 HG LEU A 13 2.385 3.138 -0.782 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.320 4.553 -2.791 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.699 4.948 -1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.956 4.005 -3.224 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.406 2.243 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.983 1.543 -3.290 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.122 0.964 -1.843 1.00 0.00 H new ATOM 172 N GLU A 14 6.390 0.570 0.816 1.00 0.00 N ATOM 173 CA GLU A 14 7.619 -0.196 0.939 1.00 0.00 C ATOM 174 C GLU A 14 7.330 -1.567 1.553 1.00 0.00 C ATOM 175 O GLU A 14 7.701 -2.595 0.987 1.00 0.00 O ATOM 176 CB GLU A 14 8.660 0.565 1.762 1.00 0.00 C ATOM 177 CG GLU A 14 9.600 -0.401 2.486 1.00 0.00 C ATOM 178 CD GLU A 14 10.961 0.248 2.745 1.00 0.00 C ATOM 179 OE1 GLU A 14 10.962 1.461 3.046 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.968 -0.483 2.636 1.00 0.00 O ATOM 0 H GLU A 14 6.297 1.337 1.482 1.00 0.00 H new ATOM 0 HA GLU A 14 8.032 -0.346 -0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.238 1.219 1.109 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.158 1.203 2.489 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.154 -0.708 3.432 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.731 -1.303 1.888 1.00 0.00 H new ATOM 187 N GLN A 15 6.672 -1.539 2.702 1.00 0.00 N ATOM 188 CA GLN A 15 6.330 -2.767 3.399 1.00 0.00 C ATOM 189 C GLN A 15 5.471 -3.664 2.504 1.00 0.00 C ATOM 190 O GLN A 15 5.739 -4.857 2.376 1.00 0.00 O ATOM 191 CB GLN A 15 5.617 -2.468 4.720 1.00 0.00 C ATOM 192 CG GLN A 15 6.624 -2.291 5.858 1.00 0.00 C ATOM 193 CD GLN A 15 5.981 -2.596 7.212 1.00 0.00 C ATOM 194 OE1 GLN A 15 6.004 -3.713 7.702 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.406 -1.543 7.787 1.00 0.00 N ATOM 0 H GLN A 15 6.366 -0.685 3.168 1.00 0.00 H new ATOM 0 HA GLN A 15 7.253 -3.297 3.634 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.017 -1.564 4.617 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.931 -3.281 4.959 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.477 -2.951 5.700 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.006 -1.270 5.855 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.423 -0.635 7.322 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.948 -1.643 8.693 1.00 0.00 H new ATOM 204 N LEU A 16 4.457 -3.054 1.908 1.00 0.00 N ATOM 205 CA LEU A 16 3.558 -3.782 1.029 1.00 0.00 C ATOM 206 C LEU A 16 4.368 -4.437 -0.092 1.00 0.00 C ATOM 207 O LEU A 16 4.253 -5.640 -0.323 1.00 0.00 O ATOM 208 CB LEU A 16 2.442 -2.865 0.526 1.00 0.00 C ATOM 209 CG LEU A 16 1.474 -2.340 1.589 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.815 -1.036 1.135 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.441 -3.405 1.964 1.00 0.00 C ATOM 0 H LEU A 16 4.238 -2.064 2.017 1.00 0.00 H new ATOM 0 HA LEU A 16 3.059 -4.584 1.573 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.899 -2.011 0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.867 -3.405 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 16 2.045 -2.115 2.490 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.132 -0.685 1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.583 -0.282 0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.260 -1.210 0.213 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.234 -3.006 2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.130 -3.685 1.079 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.951 -4.283 2.360 1.00 0.00 H new ATOM 223 N ARG A 17 5.168 -3.617 -0.757 1.00 0.00 N ATOM 224 CA ARG A 17 5.996 -4.103 -1.848 1.00 0.00 C ATOM 225 C ARG A 17 6.583 -5.472 -1.501 1.00 0.00 C ATOM 226 O ARG A 17 6.546 -6.393 -2.315 1.00 0.00 O ATOM 227 CB ARG A 17 7.136 -3.128 -2.150 1.00 0.00 C ATOM 228 CG ARG A 17 7.703 -3.364 -3.551 1.00 0.00 C ATOM 229 CD ARG A 17 8.291 -2.075 -4.129 1.00 0.00 C ATOM 230 NE ARG A 17 9.510 -2.380 -4.910 1.00 0.00 N ATOM 231 CZ ARG A 17 9.501 -2.918 -6.137 1.00 0.00 C ATOM 232 NH1 ARG A 17 8.337 -3.213 -6.731 1.00 0.00 N ATOM 233 NH2 ARG A 17 10.657 -3.161 -6.771 1.00 0.00 N ATOM 0 H ARG A 17 5.261 -2.620 -0.562 1.00 0.00 H new ATOM 0 HA ARG A 17 5.363 -4.190 -2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.774 -2.103 -2.068 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.927 -3.247 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.474 -4.133 -3.510 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.916 -3.736 -4.208 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.555 -1.583 -4.765 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.530 -1.381 -3.323 1.00 0.00 H new ATOM 0 HE ARG A 17 10.414 -2.167 -4.488 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.457 -3.028 -6.249 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.331 -3.623 -7.665 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.543 -2.936 -6.319 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.650 -3.571 -7.705 1.00 0.00 H new ATOM 247 N SER A 18 7.113 -5.563 -0.289 1.00 0.00 N ATOM 248 CA SER A 18 7.707 -6.804 0.176 1.00 0.00 C ATOM 249 C SER A 18 6.662 -7.921 0.167 1.00 0.00 C ATOM 250 O SER A 18 6.908 -9.003 -0.364 1.00 0.00 O ATOM 251 CB SER A 18 8.297 -6.640 1.578 1.00 0.00 C ATOM 252 OG SER A 18 9.702 -6.880 1.598 1.00 0.00 O ATOM 0 H SER A 18 7.143 -4.797 0.384 1.00 0.00 H new ATOM 0 HA SER A 18 8.518 -7.070 -0.502 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.096 -5.632 1.940 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.802 -7.329 2.262 1.00 0.00 H new ATOM 0 HG SER A 18 10.041 -6.764 2.510 1.00 0.00 H new ATOM 258 N MET A 19 5.516 -7.620 0.762 1.00 0.00 N ATOM 259 CA MET A 19 4.432 -8.585 0.829 1.00 0.00 C ATOM 260 C MET A 19 4.092 -9.126 -0.561 1.00 0.00 C ATOM 261 O MET A 19 3.487 -10.189 -0.687 1.00 0.00 O ATOM 262 CB MET A 19 3.194 -7.921 1.436 1.00 0.00 C ATOM 263 CG MET A 19 3.292 -7.870 2.962 1.00 0.00 C ATOM 264 SD MET A 19 2.016 -8.884 3.690 1.00 0.00 S ATOM 265 CE MET A 19 1.033 -7.623 4.483 1.00 0.00 C ATOM 0 H MET A 19 5.315 -6.722 1.202 1.00 0.00 H new ATOM 0 HA MET A 19 4.751 -9.419 1.454 1.00 0.00 H new ATOM 0 HB2 MET A 19 3.088 -6.911 1.041 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.301 -8.473 1.144 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.273 -8.219 3.283 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.191 -6.841 3.307 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.033 -8.010 4.677 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.500 -7.336 5.425 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.965 -6.752 3.832 1.00 0.00 H new ATOM 275 N GLY A 20 4.497 -8.369 -1.570 1.00 0.00 N ATOM 276 CA GLY A 20 4.243 -8.759 -2.947 1.00 0.00 C ATOM 277 C GLY A 20 3.142 -7.895 -3.567 1.00 0.00 C ATOM 278 O GLY A 20 2.484 -8.311 -4.519 1.00 0.00 O ATOM 0 H GLY A 20 4.999 -7.488 -1.462 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.158 -8.662 -3.531 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.951 -9.808 -2.984 1.00 0.00 H new ATOM 282 N PHE A 21 2.977 -6.708 -3.002 1.00 0.00 N ATOM 283 CA PHE A 21 1.968 -5.782 -3.488 1.00 0.00 C ATOM 284 C PHE A 21 2.545 -4.855 -4.559 1.00 0.00 C ATOM 285 O PHE A 21 2.751 -3.668 -4.312 1.00 0.00 O ATOM 286 CB PHE A 21 1.519 -4.942 -2.291 1.00 0.00 C ATOM 287 CG PHE A 21 0.545 -5.662 -1.355 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.642 -6.122 -1.833 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.867 -5.840 -0.046 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.546 -6.790 -0.965 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.037 -6.508 0.822 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.224 -6.969 0.345 1.00 0.00 C ATOM 0 H PHE A 21 3.525 -6.366 -2.212 1.00 0.00 H new ATOM 0 HA PHE A 21 1.139 -6.334 -3.932 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.398 -4.641 -1.722 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.048 -4.030 -2.657 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.897 -5.979 -2.873 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.810 -5.474 0.333 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.489 -7.156 -1.344 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.218 -6.650 1.862 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.911 -7.477 1.006 1.00 0.00 H new ATOM 302 N LEU A 22 2.789 -5.432 -5.727 1.00 0.00 N ATOM 303 CA LEU A 22 3.338 -4.672 -6.837 1.00 0.00 C ATOM 304 C LEU A 22 2.201 -3.960 -7.574 1.00 0.00 C ATOM 305 O LEU A 22 2.069 -4.088 -8.790 1.00 0.00 O ATOM 306 CB LEU A 22 4.184 -5.574 -7.737 1.00 0.00 C ATOM 307 CG LEU A 22 5.109 -6.560 -7.020 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.724 -5.925 -5.771 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.377 -7.864 -6.699 1.00 0.00 C ATOM 0 H LEU A 22 2.616 -6.417 -5.928 1.00 0.00 H new ATOM 0 HA LEU A 22 4.015 -3.900 -6.472 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.514 -6.140 -8.384 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.792 -4.941 -8.384 1.00 0.00 H new ATOM 0 HG LEU A 22 5.930 -6.809 -7.692 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.377 -6.646 -5.280 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.303 -5.047 -6.057 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.930 -5.629 -5.085 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.057 -8.547 -6.190 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.524 -7.653 -6.054 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.028 -8.322 -7.624 1.00 0.00 H new ATOM 321 N ASN A 23 1.410 -3.226 -6.806 1.00 0.00 N ATOM 322 CA ASN A 23 0.289 -2.493 -7.370 1.00 0.00 C ATOM 323 C ASN A 23 0.198 -1.118 -6.707 1.00 0.00 C ATOM 324 O ASN A 23 -0.835 -0.765 -6.140 1.00 0.00 O ATOM 325 CB ASN A 23 -1.030 -3.227 -7.120 1.00 0.00 C ATOM 326 CG ASN A 23 -1.989 -3.047 -8.299 1.00 0.00 C ATOM 327 OD1 ASN A 23 -2.728 -3.943 -8.673 1.00 0.00 O ATOM 328 ND2 ASN A 23 -1.936 -1.843 -8.861 1.00 0.00 N ATOM 0 H ASN A 23 1.523 -3.123 -5.798 1.00 0.00 H new ATOM 0 HA ASN A 23 0.453 -2.400 -8.444 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.836 -4.288 -6.963 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.493 -2.849 -6.209 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.537 -1.624 -9.655 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.294 -1.138 -8.498 1.00 0.00 H new ATOM 335 N ARG A 24 1.293 -0.378 -6.799 1.00 0.00 N ATOM 336 CA ARG A 24 1.350 0.951 -6.214 1.00 0.00 C ATOM 337 C ARG A 24 0.015 1.673 -6.406 1.00 0.00 C ATOM 338 O ARG A 24 -0.661 2.004 -5.433 1.00 0.00 O ATOM 339 CB ARG A 24 2.467 1.784 -6.846 1.00 0.00 C ATOM 340 CG ARG A 24 3.349 2.424 -5.772 1.00 0.00 C ATOM 341 CD ARG A 24 4.829 2.332 -6.151 1.00 0.00 C ATOM 342 NE ARG A 24 5.408 3.690 -6.259 1.00 0.00 N ATOM 343 CZ ARG A 24 5.096 4.566 -7.224 1.00 0.00 C ATOM 344 NH1 ARG A 24 4.208 4.232 -8.170 1.00 0.00 N ATOM 345 NH2 ARG A 24 5.672 5.776 -7.242 1.00 0.00 N ATOM 0 H ARG A 24 2.148 -0.674 -7.270 1.00 0.00 H new ATOM 0 HA ARG A 24 1.556 0.836 -5.150 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.076 1.152 -7.492 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.034 2.561 -7.476 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.068 3.469 -5.641 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.183 1.927 -4.816 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.370 1.755 -5.401 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.938 1.804 -7.099 1.00 0.00 H new ATOM 0 HE ARG A 24 6.087 3.977 -5.554 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.770 3.311 -8.156 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.970 4.899 -8.905 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.348 6.030 -6.521 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.435 6.443 -7.976 1.00 0.00 H new ATOM 359 N GLU A 25 -0.326 1.895 -7.667 1.00 0.00 N ATOM 360 CA GLU A 25 -1.568 2.571 -7.999 1.00 0.00 C ATOM 361 C GLU A 25 -2.690 2.106 -7.069 1.00 0.00 C ATOM 362 O GLU A 25 -3.391 2.925 -6.476 1.00 0.00 O ATOM 363 CB GLU A 25 -1.941 2.345 -9.465 1.00 0.00 C ATOM 364 CG GLU A 25 -2.067 3.675 -10.211 1.00 0.00 C ATOM 365 CD GLU A 25 -2.281 3.445 -11.708 1.00 0.00 C ATOM 366 OE1 GLU A 25 -3.231 2.704 -12.039 1.00 0.00 O ATOM 367 OE2 GLU A 25 -1.489 4.017 -12.489 1.00 0.00 O ATOM 0 H GLU A 25 0.237 1.618 -8.471 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.425 3.642 -7.857 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.184 1.725 -9.945 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.883 1.800 -9.524 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.901 4.247 -9.804 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.167 4.270 -10.056 1.00 0.00 H new ATOM 374 N ALA A 26 -2.827 0.792 -6.970 1.00 0.00 N ATOM 375 CA ALA A 26 -3.852 0.207 -6.122 1.00 0.00 C ATOM 376 C ALA A 26 -3.502 0.464 -4.655 1.00 0.00 C ATOM 377 O ALA A 26 -4.313 1.005 -3.905 1.00 0.00 O ATOM 378 CB ALA A 26 -3.986 -1.284 -6.437 1.00 0.00 C ATOM 0 H ALA A 26 -2.245 0.115 -7.463 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.820 0.669 -6.316 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.755 -1.723 -5.801 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.264 -1.411 -7.483 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.034 -1.782 -6.252 1.00 0.00 H new ATOM 384 N ASN A 27 -2.293 0.063 -4.289 1.00 0.00 N ATOM 385 CA ASN A 27 -1.826 0.242 -2.925 1.00 0.00 C ATOM 386 C ASN A 27 -2.160 1.661 -2.459 1.00 0.00 C ATOM 387 O ASN A 27 -2.742 1.846 -1.391 1.00 0.00 O ATOM 388 CB ASN A 27 -0.310 0.060 -2.834 1.00 0.00 C ATOM 389 CG ASN A 27 0.111 -1.312 -3.366 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.656 -2.260 -3.386 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.368 -1.363 -3.796 1.00 0.00 N ATOM 0 H ASN A 27 -1.623 -0.385 -4.914 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.317 -0.503 -2.299 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.189 0.844 -3.404 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.011 0.166 -1.798 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.744 -2.234 -4.171 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.957 -0.531 -3.751 1.00 0.00 H new ATOM 398 N LEU A 28 -1.778 2.626 -3.283 1.00 0.00 N ATOM 399 CA LEU A 28 -2.030 4.021 -2.968 1.00 0.00 C ATOM 400 C LEU A 28 -3.513 4.206 -2.639 1.00 0.00 C ATOM 401 O LEU A 28 -3.872 4.450 -1.488 1.00 0.00 O ATOM 402 CB LEU A 28 -1.535 4.924 -4.100 1.00 0.00 C ATOM 403 CG LEU A 28 -0.997 6.293 -3.679 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.529 6.338 -3.783 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.660 7.413 -4.483 1.00 0.00 C ATOM 0 H LEU A 28 -1.296 2.469 -4.168 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.467 4.319 -2.083 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.749 4.397 -4.641 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.356 5.078 -4.801 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.253 6.454 -2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.886 7.322 -3.478 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.961 5.578 -3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.829 6.146 -4.813 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.260 8.376 -4.164 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.456 7.269 -5.544 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.737 7.394 -4.314 1.00 0.00 H new ATOM 417 N GLN A 29 -4.335 4.082 -3.670 1.00 0.00 N ATOM 418 CA GLN A 29 -5.771 4.232 -3.505 1.00 0.00 C ATOM 419 C GLN A 29 -6.234 3.532 -2.226 1.00 0.00 C ATOM 420 O GLN A 29 -6.874 4.148 -1.374 1.00 0.00 O ATOM 421 CB GLN A 29 -6.522 3.697 -4.726 1.00 0.00 C ATOM 422 CG GLN A 29 -6.297 4.593 -5.945 1.00 0.00 C ATOM 423 CD GLN A 29 -6.891 5.985 -5.720 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.076 6.152 -5.485 1.00 0.00 O ATOM 425 NE2 GLN A 29 -6.003 6.972 -5.804 1.00 0.00 N ATOM 0 H GLN A 29 -4.034 3.879 -4.623 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.998 5.294 -3.417 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.187 2.684 -4.948 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.588 3.639 -4.505 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.229 4.678 -6.146 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.752 4.137 -6.825 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.025 6.762 -6.004 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.300 7.938 -5.668 1.00 0.00 H new ATOM 434 N ALA A 30 -5.893 2.256 -2.131 1.00 0.00 N ATOM 435 CA ALA A 30 -6.266 1.465 -0.970 1.00 0.00 C ATOM 436 C ALA A 30 -5.801 2.181 0.299 1.00 0.00 C ATOM 437 O ALA A 30 -6.589 2.396 1.219 1.00 0.00 O ATOM 438 CB ALA A 30 -5.674 0.060 -1.097 1.00 0.00 C ATOM 0 H ALA A 30 -5.362 1.749 -2.839 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.349 1.358 -0.911 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.954 -0.533 -0.226 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.058 -0.416 -1.999 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.588 0.127 -1.156 1.00 0.00 H new ATOM 444 N LEU A 31 -4.524 2.532 0.309 1.00 0.00 N ATOM 445 CA LEU A 31 -3.944 3.219 1.450 1.00 0.00 C ATOM 446 C LEU A 31 -4.722 4.511 1.710 1.00 0.00 C ATOM 447 O LEU A 31 -4.997 4.853 2.859 1.00 0.00 O ATOM 448 CB LEU A 31 -2.444 3.436 1.241 1.00 0.00 C ATOM 449 CG LEU A 31 -1.541 2.250 1.584 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.187 2.370 0.881 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.388 2.097 3.098 1.00 0.00 C ATOM 0 H LEU A 31 -3.874 2.353 -0.456 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.031 2.607 2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.278 3.704 0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.133 4.290 1.843 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.017 1.341 1.215 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.436 1.514 1.142 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.338 2.393 -0.198 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.307 3.288 1.198 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.741 1.247 3.314 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.947 3.003 3.513 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.367 1.932 3.548 1.00 0.00 H new ATOM 463 N ILE A 32 -5.054 5.193 0.624 1.00 0.00 N ATOM 464 CA ILE A 32 -5.794 6.440 0.721 1.00 0.00 C ATOM 465 C ILE A 32 -7.147 6.174 1.385 1.00 0.00 C ATOM 466 O ILE A 32 -7.522 6.863 2.332 1.00 0.00 O ATOM 467 CB ILE A 32 -5.903 7.105 -0.653 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.519 7.449 -1.207 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.819 8.330 -0.597 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.532 7.474 -2.737 1.00 0.00 C ATOM 0 H ILE A 32 -4.824 4.906 -0.327 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.263 7.151 1.353 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.358 6.394 -1.342 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.202 8.420 -0.826 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.791 6.717 -0.858 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.880 8.784 -1.586 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.815 8.025 -0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.415 9.054 0.111 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.536 7.721 -3.105 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.826 6.495 -3.114 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.243 8.224 -3.083 1.00 0.00 H new ATOM 482 N ALA A 33 -7.841 5.175 0.861 1.00 0.00 N ATOM 483 CA ALA A 33 -9.144 4.810 1.392 1.00 0.00 C ATOM 484 C ALA A 33 -9.045 4.649 2.910 1.00 0.00 C ATOM 485 O ALA A 33 -9.721 5.353 3.658 1.00 0.00 O ATOM 486 CB ALA A 33 -9.638 3.538 0.701 1.00 0.00 C ATOM 0 H ALA A 33 -7.526 4.607 0.075 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.874 5.594 1.192 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.615 3.264 1.099 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.719 3.715 -0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.932 2.728 0.883 1.00 0.00 H new ATOM 492 N THR A 34 -8.196 3.718 3.320 1.00 0.00 N ATOM 493 CA THR A 34 -7.999 3.455 4.735 1.00 0.00 C ATOM 494 C THR A 34 -7.520 4.720 5.451 1.00 0.00 C ATOM 495 O THR A 34 -8.028 5.065 6.517 1.00 0.00 O ATOM 496 CB THR A 34 -7.031 2.278 4.868 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.863 2.709 4.175 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.495 1.047 4.086 1.00 0.00 C ATOM 0 H THR A 34 -7.636 3.136 2.696 1.00 0.00 H new ATOM 0 HA THR A 34 -8.936 3.180 5.220 1.00 0.00 H new ATOM 0 HB THR A 34 -6.918 2.018 5.921 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.182 2.005 4.213 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.773 0.241 4.214 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.468 0.725 4.458 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.576 1.297 3.028 1.00 0.00 H new ATOM 506 N GLY A 35 -6.547 5.377 4.836 1.00 0.00 N ATOM 507 CA GLY A 35 -5.994 6.596 5.400 1.00 0.00 C ATOM 508 C GLY A 35 -4.547 6.384 5.849 1.00 0.00 C ATOM 509 O GLY A 35 -4.105 6.976 6.833 1.00 0.00 O ATOM 0 H GLY A 35 -6.128 5.088 3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.036 7.395 4.660 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.599 6.916 6.249 1.00 0.00 H new ATOM 513 N GLY A 36 -3.848 5.538 5.107 1.00 0.00 N ATOM 514 CA GLY A 36 -2.460 5.240 5.416 1.00 0.00 C ATOM 515 C GLY A 36 -2.356 4.101 6.433 1.00 0.00 C ATOM 516 O GLY A 36 -1.765 4.267 7.498 1.00 0.00 O ATOM 0 H GLY A 36 -4.217 5.049 4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.931 4.966 4.503 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.973 6.131 5.812 1.00 0.00 H new ATOM 520 N ASP A 37 -2.941 2.970 6.067 1.00 0.00 N ATOM 521 CA ASP A 37 -2.922 1.804 6.934 1.00 0.00 C ATOM 522 C ASP A 37 -2.679 0.551 6.090 1.00 0.00 C ATOM 523 O ASP A 37 -3.493 0.207 5.235 1.00 0.00 O ATOM 524 CB ASP A 37 -4.259 1.635 7.659 1.00 0.00 C ATOM 525 CG ASP A 37 -4.251 0.614 8.798 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.159 0.068 9.064 1.00 0.00 O ATOM 527 OD2 ASP A 37 -5.338 0.403 9.378 1.00 0.00 O ATOM 0 H ASP A 37 -3.431 2.836 5.182 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.129 1.942 7.669 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.563 2.602 8.060 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.015 1.340 6.932 1.00 0.00 H new ATOM 532 N VAL A 38 -1.556 -0.098 6.361 1.00 0.00 N ATOM 533 CA VAL A 38 -1.196 -1.305 5.637 1.00 0.00 C ATOM 534 C VAL A 38 -2.163 -2.429 6.016 1.00 0.00 C ATOM 535 O VAL A 38 -2.814 -3.011 5.150 1.00 0.00 O ATOM 536 CB VAL A 38 0.268 -1.660 5.906 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.604 -3.051 5.365 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.205 -0.602 5.319 1.00 0.00 C ATOM 0 H VAL A 38 -0.884 0.189 7.072 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.286 -1.147 4.562 1.00 0.00 H new ATOM 0 HB VAL A 38 0.416 -1.677 6.986 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.650 -3.278 5.570 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.030 -3.793 5.850 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.431 -3.074 4.289 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.239 -0.878 5.524 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.053 -0.539 4.241 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.991 0.366 5.773 1.00 0.00 H new ATOM 548 N ASP A 39 -2.225 -2.700 7.312 1.00 0.00 N ATOM 549 CA ASP A 39 -3.101 -3.744 7.816 1.00 0.00 C ATOM 550 C ASP A 39 -4.456 -3.651 7.111 1.00 0.00 C ATOM 551 O ASP A 39 -4.921 -4.626 6.521 1.00 0.00 O ATOM 552 CB ASP A 39 -3.338 -3.585 9.319 1.00 0.00 C ATOM 553 CG ASP A 39 -3.490 -4.897 10.092 1.00 0.00 C ATOM 554 OD1 ASP A 39 -3.791 -5.914 9.431 1.00 0.00 O ATOM 555 OD2 ASP A 39 -3.301 -4.853 11.327 1.00 0.00 O ATOM 0 H ASP A 39 -1.683 -2.215 8.027 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.625 -4.706 7.626 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.506 -3.024 9.745 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.237 -2.986 9.469 1.00 0.00 H new ATOM 560 N ALA A 40 -5.052 -2.471 7.196 1.00 0.00 N ATOM 561 CA ALA A 40 -6.344 -2.239 6.574 1.00 0.00 C ATOM 562 C ALA A 40 -6.202 -2.355 5.055 1.00 0.00 C ATOM 563 O ALA A 40 -6.902 -3.143 4.421 1.00 0.00 O ATOM 564 CB ALA A 40 -6.881 -0.872 7.006 1.00 0.00 C ATOM 0 H ALA A 40 -4.664 -1.665 7.686 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.065 -2.990 6.897 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.850 -0.698 6.539 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.991 -0.850 8.090 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.184 -0.093 6.697 1.00 0.00 H new ATOM 570 N ALA A 41 -5.291 -1.559 4.515 1.00 0.00 N ATOM 571 CA ALA A 41 -5.048 -1.563 3.082 1.00 0.00 C ATOM 572 C ALA A 41 -5.023 -3.008 2.578 1.00 0.00 C ATOM 573 O ALA A 41 -5.688 -3.339 1.597 1.00 0.00 O ATOM 574 CB ALA A 41 -3.746 -0.818 2.782 1.00 0.00 C ATOM 0 H ALA A 41 -4.712 -0.907 5.044 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.849 -1.044 2.555 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.564 -0.821 1.707 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.826 0.211 3.133 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.919 -1.312 3.291 1.00 0.00 H new ATOM 580 N VAL A 42 -4.248 -3.829 3.271 1.00 0.00 N ATOM 581 CA VAL A 42 -4.126 -5.230 2.905 1.00 0.00 C ATOM 582 C VAL A 42 -5.523 -5.841 2.772 1.00 0.00 C ATOM 583 O VAL A 42 -5.852 -6.429 1.743 1.00 0.00 O ATOM 584 CB VAL A 42 -3.249 -5.962 3.923 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.436 -7.477 3.819 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.777 -5.579 3.754 1.00 0.00 C ATOM 0 H VAL A 42 -3.698 -3.551 4.084 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.633 -5.331 1.938 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.564 -5.653 4.920 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.801 -7.973 4.553 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.479 -7.729 4.011 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.161 -7.810 2.818 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.175 -6.113 4.489 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.445 -5.846 2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.661 -4.505 3.901 1.00 0.00 H new ATOM 596 N GLU A 43 -6.308 -5.680 3.828 1.00 0.00 N ATOM 597 CA GLU A 43 -7.661 -6.208 3.841 1.00 0.00 C ATOM 598 C GLU A 43 -8.405 -5.794 2.570 1.00 0.00 C ATOM 599 O GLU A 43 -9.210 -6.559 2.041 1.00 0.00 O ATOM 600 CB GLU A 43 -8.416 -5.750 5.091 1.00 0.00 C ATOM 601 CG GLU A 43 -7.922 -6.496 6.333 1.00 0.00 C ATOM 602 CD GLU A 43 -9.058 -7.291 6.982 1.00 0.00 C ATOM 603 OE1 GLU A 43 -9.582 -8.194 6.296 1.00 0.00 O ATOM 604 OE2 GLU A 43 -9.375 -6.977 8.149 1.00 0.00 O ATOM 0 H GLU A 43 -6.032 -5.192 4.680 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.605 -7.296 3.868 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.281 -4.677 5.229 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.484 -5.923 4.959 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.112 -7.171 6.058 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.514 -5.784 7.051 1.00 0.00 H new ATOM 611 N LYS A 44 -8.109 -4.585 2.116 1.00 0.00 N ATOM 612 CA LYS A 44 -8.740 -4.061 0.917 1.00 0.00 C ATOM 613 C LYS A 44 -8.048 -4.647 -0.316 1.00 0.00 C ATOM 614 O LYS A 44 -8.685 -5.310 -1.133 1.00 0.00 O ATOM 615 CB LYS A 44 -8.755 -2.531 0.944 1.00 0.00 C ATOM 616 CG LYS A 44 -10.156 -2.003 1.259 1.00 0.00 C ATOM 617 CD LYS A 44 -10.301 -1.685 2.748 1.00 0.00 C ATOM 618 CE LYS A 44 -11.768 -1.459 3.120 1.00 0.00 C ATOM 619 NZ LYS A 44 -12.123 -2.240 4.326 1.00 0.00 N ATOM 0 H LYS A 44 -7.441 -3.953 2.557 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.785 -4.367 0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.049 -2.170 1.692 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.424 -2.143 -0.020 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.351 -1.106 0.671 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.901 -2.743 0.967 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.894 -2.505 3.340 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.719 -0.796 2.992 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.944 -0.399 3.301 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -12.409 -1.751 2.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -13.122 -2.075 4.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -11.974 -3.252 4.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -11.523 -1.942 5.122 1.00 0.00 H new ATOM 633 N LEU A 45 -6.754 -4.380 -0.411 1.00 0.00 N ATOM 634 CA LEU A 45 -5.968 -4.873 -1.530 1.00 0.00 C ATOM 635 C LEU A 45 -6.384 -6.311 -1.845 1.00 0.00 C ATOM 636 O LEU A 45 -6.636 -6.650 -3.000 1.00 0.00 O ATOM 637 CB LEU A 45 -4.473 -4.712 -1.247 1.00 0.00 C ATOM 638 CG LEU A 45 -3.880 -3.332 -1.539 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.492 -3.189 -0.913 1.00 0.00 C ATOM 640 CD2 LEU A 45 -3.863 -3.050 -3.043 1.00 0.00 C ATOM 0 H LEU A 45 -6.230 -3.829 0.268 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.164 -4.281 -2.424 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.295 -4.948 -0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.930 -5.451 -1.836 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.520 -2.580 -1.078 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.093 -2.199 -1.135 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.565 -3.317 0.167 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.827 -3.949 -1.324 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.437 -2.063 -3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.259 -3.804 -3.548 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.881 -3.082 -3.431 1.00 0.00 H new ATOM 652 N ARG A 46 -6.441 -7.120 -0.797 1.00 0.00 N ATOM 653 CA ARG A 46 -6.822 -8.514 -0.947 1.00 0.00 C ATOM 654 C ARG A 46 -8.171 -8.622 -1.660 1.00 0.00 C ATOM 655 O ARG A 46 -8.284 -9.296 -2.683 1.00 0.00 O ATOM 656 CB ARG A 46 -6.914 -9.209 0.413 1.00 0.00 C ATOM 657 CG ARG A 46 -5.539 -9.695 0.875 1.00 0.00 C ATOM 658 CD ARG A 46 -5.659 -10.585 2.113 1.00 0.00 C ATOM 659 NE ARG A 46 -5.016 -11.894 1.860 1.00 0.00 N ATOM 660 CZ ARG A 46 -5.618 -12.921 1.246 1.00 0.00 C ATOM 661 NH1 ARG A 46 -6.882 -12.798 0.818 1.00 0.00 N ATOM 662 NH2 ARG A 46 -4.956 -14.071 1.060 1.00 0.00 N ATOM 0 H ARG A 46 -6.230 -6.836 0.160 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.053 -9.006 -1.542 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.327 -8.520 1.150 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.599 -10.054 0.348 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.056 -10.249 0.070 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.903 -8.839 1.099 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.189 -10.099 2.968 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.709 -10.729 2.367 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.054 -12.022 2.173 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.386 -11.922 0.960 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.340 -13.580 0.350 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.994 -14.164 1.386 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.414 -14.853 0.592 1.00 0.00 H new ATOM 676 N GLN A 47 -9.160 -7.948 -1.092 1.00 0.00 N ATOM 677 CA GLN A 47 -10.497 -7.960 -1.661 1.00 0.00 C ATOM 678 C GLN A 47 -10.443 -7.623 -3.152 1.00 0.00 C ATOM 679 O GLN A 47 -10.893 -8.406 -3.987 1.00 0.00 O ATOM 680 CB GLN A 47 -11.420 -6.996 -0.914 1.00 0.00 C ATOM 681 CG GLN A 47 -11.961 -7.635 0.367 1.00 0.00 C ATOM 682 CD GLN A 47 -13.150 -8.550 0.062 1.00 0.00 C ATOM 683 OE1 GLN A 47 -14.279 -8.114 -0.088 1.00 0.00 O ATOM 684 NE2 GLN A 47 -12.833 -9.839 -0.019 1.00 0.00 N ATOM 0 H GLN A 47 -9.062 -7.390 -0.244 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.908 -8.963 -1.550 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.876 -6.084 -0.668 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.250 -6.708 -1.559 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.172 -8.208 0.854 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -12.266 -6.856 1.066 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.867 -10.136 0.117 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -13.556 -10.531 -0.218 1.00 0.00 H new