USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 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 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= -0.0812 (180deg=-0.196) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 157:sc= -0.0386 (180deg=-0.249) USER MOD Single : A 22 GLN : amide:sc= -0.0481 X(o=-0.048,f=0.38) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 35 ASN : amide:sc= -0.0574 K(o=-0.057,f=-0.66) USER MOD Single : A 37 LYS NZ :NH3+ -154:sc= -0.137 (180deg=-0.642) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.341 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 136:sc= -0.433 (180deg=-1.77) USER MOD Single : A 47 ASN : amide:sc= -0.419 K(o=-0.42,f=-2) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.121 10.296 5.930 1.00 0.00 N ATOM 84 CA ASN A 7 3.079 9.403 7.084 1.00 0.00 C ATOM 85 C ASN A 7 2.006 8.335 6.900 1.00 0.00 C ATOM 86 O ASN A 7 2.257 7.153 7.110 1.00 0.00 O ATOM 87 CB ASN A 7 2.811 10.199 8.362 1.00 0.00 C ATOM 88 CG ASN A 7 4.088 10.555 9.100 1.00 0.00 C ATOM 89 OD1 ASN A 7 4.881 11.368 8.630 1.00 0.00 O ATOM 90 ND2 ASN A 7 4.289 9.942 10.261 1.00 0.00 N ATOM 0 HA ASN A 7 4.048 8.911 7.170 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.273 11.113 8.111 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.164 9.618 9.020 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.130 10.139 10.803 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.602 9.274 10.611 1.00 0.00 H new ATOM 97 N SER A 8 0.816 8.770 6.500 1.00 0.00 N ATOM 98 CA SER A 8 -0.291 7.851 6.278 1.00 0.00 C ATOM 99 C SER A 8 0.010 6.932 5.101 1.00 0.00 C ATOM 100 O SER A 8 -0.419 5.778 5.073 1.00 0.00 O ATOM 101 CB SER A 8 -1.584 8.628 6.020 1.00 0.00 C ATOM 102 OG SER A 8 -2.721 7.852 6.355 1.00 0.00 O ATOM 0 H SER A 8 0.595 9.750 6.324 1.00 0.00 H new ATOM 0 HA SER A 8 -0.419 7.243 7.173 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.582 9.548 6.605 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.634 8.918 4.971 1.00 0.00 H new ATOM 0 HG SER A 8 -3.534 8.371 6.183 1.00 0.00 H new ATOM 108 N LEU A 9 0.757 7.454 4.134 1.00 0.00 N ATOM 109 CA LEU A 9 1.127 6.689 2.951 1.00 0.00 C ATOM 110 C LEU A 9 2.003 5.498 3.331 1.00 0.00 C ATOM 111 O LEU A 9 1.804 4.383 2.848 1.00 0.00 O ATOM 112 CB LEU A 9 1.883 7.588 1.969 1.00 0.00 C ATOM 113 CG LEU A 9 2.097 7.004 0.571 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.622 8.066 -0.371 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.047 5.820 0.618 1.00 0.00 C ATOM 0 H LEU A 9 1.119 8.408 4.148 1.00 0.00 H new ATOM 0 HA LEU A 9 0.216 6.317 2.481 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.339 8.528 1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.857 7.826 2.397 1.00 0.00 H new ATOM 0 HG LEU A 9 1.135 6.653 0.199 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.769 7.634 -1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.904 8.883 -0.435 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.572 8.447 0.003 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.183 5.422 -0.388 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.010 6.142 1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.631 5.045 1.261 1.00 0.00 H new ATOM 127 N ALA A 10 2.980 5.752 4.195 1.00 0.00 N ATOM 128 CA ALA A 10 3.905 4.717 4.642 1.00 0.00 C ATOM 129 C ALA A 10 3.201 3.640 5.460 1.00 0.00 C ATOM 130 O ALA A 10 3.723 2.538 5.617 1.00 0.00 O ATOM 131 CB ALA A 10 5.033 5.337 5.452 1.00 0.00 C ATOM 0 H ALA A 10 3.152 6.671 4.602 1.00 0.00 H new ATOM 0 HA ALA A 10 4.318 4.238 3.754 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.717 4.555 5.781 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.572 6.055 4.834 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.619 5.846 6.322 1.00 0.00 H new ATOM 137 N GLN A 11 2.020 3.959 5.978 1.00 0.00 N ATOM 138 CA GLN A 11 1.256 3.015 6.777 1.00 0.00 C ATOM 139 C GLN A 11 0.512 2.031 5.887 1.00 0.00 C ATOM 140 O GLN A 11 0.465 0.839 6.176 1.00 0.00 O ATOM 141 CB GLN A 11 0.279 3.760 7.682 1.00 0.00 C ATOM 142 CG GLN A 11 -0.717 2.842 8.353 1.00 0.00 C ATOM 143 CD GLN A 11 -1.758 3.589 9.154 1.00 0.00 C ATOM 144 OE1 GLN A 11 -2.283 4.610 8.712 1.00 0.00 O ATOM 145 NE2 GLN A 11 -2.065 3.083 10.347 1.00 0.00 N ATOM 0 H GLN A 11 1.572 4.867 5.857 1.00 0.00 H new ATOM 0 HA GLN A 11 1.950 2.451 7.400 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.839 4.301 8.445 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.259 4.504 7.094 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.214 2.237 7.595 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.184 2.155 9.010 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.605 2.234 10.674 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.760 3.545 10.933 1.00 0.00 H new ATOM 154 N ALA A 12 -0.061 2.528 4.802 1.00 0.00 N ATOM 155 CA ALA A 12 -0.784 1.668 3.877 1.00 0.00 C ATOM 156 C ALA A 12 0.093 0.496 3.469 1.00 0.00 C ATOM 157 O ALA A 12 -0.375 -0.635 3.340 1.00 0.00 O ATOM 158 CB ALA A 12 -1.215 2.455 2.659 1.00 0.00 C ATOM 0 H ALA A 12 -0.040 3.514 4.541 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.676 1.284 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.755 1.800 1.975 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.865 3.274 2.966 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.336 2.859 2.157 1.00 0.00 H new ATOM 164 N LYS A 13 1.378 0.782 3.287 1.00 0.00 N ATOM 165 CA LYS A 13 2.349 -0.239 2.915 1.00 0.00 C ATOM 166 C LYS A 13 2.906 -0.911 4.159 1.00 0.00 C ATOM 167 O LYS A 13 2.875 -2.134 4.279 1.00 0.00 O ATOM 168 CB LYS A 13 3.487 0.357 2.091 1.00 0.00 C ATOM 169 CG LYS A 13 3.778 1.808 2.406 1.00 0.00 C ATOM 170 CD LYS A 13 5.193 2.183 2.001 1.00 0.00 C ATOM 171 CE LYS A 13 5.286 3.638 1.569 1.00 0.00 C ATOM 172 NZ LYS A 13 6.420 4.342 2.229 1.00 0.00 N ATOM 0 H LYS A 13 1.772 1.717 3.392 1.00 0.00 H new ATOM 0 HA LYS A 13 1.838 -0.983 2.303 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.390 -0.229 2.260 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.242 0.267 1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.066 2.447 1.884 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.643 1.986 3.473 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.870 2.007 2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.521 1.539 1.185 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.408 3.688 0.487 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.353 4.148 1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.313 5.369 2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.424 4.118 3.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.317 4.032 1.803 1.00 0.00 H new ATOM 186 N GLU A 14 3.395 -0.104 5.103 1.00 0.00 N ATOM 187 CA GLU A 14 3.928 -0.636 6.352 1.00 0.00 C ATOM 188 C GLU A 14 2.919 -1.606 6.945 1.00 0.00 C ATOM 189 O GLU A 14 3.275 -2.638 7.515 1.00 0.00 O ATOM 190 CB GLU A 14 4.216 0.497 7.340 1.00 0.00 C ATOM 191 CG GLU A 14 5.563 1.167 7.121 1.00 0.00 C ATOM 192 CD GLU A 14 6.584 0.779 8.172 1.00 0.00 C ATOM 193 OE1 GLU A 14 6.729 -0.432 8.441 1.00 0.00 O ATOM 194 OE2 GLU A 14 7.240 1.687 8.726 1.00 0.00 O ATOM 0 H GLU A 14 3.432 0.912 5.025 1.00 0.00 H new ATOM 0 HA GLU A 14 4.865 -1.156 6.152 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.429 1.247 7.260 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.177 0.102 8.355 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.942 0.899 6.135 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.432 2.249 7.129 1.00 0.00 H new ATOM 201 N ALA A 15 1.650 -1.262 6.775 1.00 0.00 N ATOM 202 CA ALA A 15 0.561 -2.096 7.262 1.00 0.00 C ATOM 203 C ALA A 15 0.247 -3.206 6.261 1.00 0.00 C ATOM 204 O ALA A 15 -0.091 -4.327 6.646 1.00 0.00 O ATOM 205 CB ALA A 15 -0.677 -1.252 7.526 1.00 0.00 C ATOM 0 H ALA A 15 1.349 -0.409 6.303 1.00 0.00 H new ATOM 0 HA ALA A 15 0.872 -2.556 8.200 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.482 -1.891 7.890 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.448 -0.495 8.276 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.989 -0.765 6.602 1.00 0.00 H new ATOM 211 N ALA A 16 0.368 -2.889 4.973 1.00 0.00 N ATOM 212 CA ALA A 16 0.103 -3.862 3.917 1.00 0.00 C ATOM 213 C ALA A 16 1.174 -4.947 3.889 1.00 0.00 C ATOM 214 O ALA A 16 0.919 -6.070 3.455 1.00 0.00 O ATOM 215 CB ALA A 16 0.013 -3.173 2.562 1.00 0.00 C ATOM 0 H ALA A 16 0.647 -1.967 4.637 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.855 -4.335 4.132 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.185 -3.915 1.789 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.795 -2.442 2.579 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.955 -2.668 2.347 1.00 0.00 H new ATOM 221 N ILE A 17 2.371 -4.610 4.362 1.00 0.00 N ATOM 222 CA ILE A 17 3.468 -5.567 4.394 1.00 0.00 C ATOM 223 C ILE A 17 3.266 -6.558 5.530 1.00 0.00 C ATOM 224 O ILE A 17 3.616 -7.733 5.415 1.00 0.00 O ATOM 225 CB ILE A 17 4.838 -4.870 4.546 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.967 -5.904 4.551 1.00 0.00 C ATOM 227 CG2 ILE A 17 4.878 -4.030 5.813 1.00 0.00 C ATOM 228 CD1 ILE A 17 7.329 -5.313 4.265 1.00 0.00 C ATOM 0 H ILE A 17 2.603 -3.686 4.726 1.00 0.00 H new ATOM 0 HA ILE A 17 3.467 -6.096 3.441 1.00 0.00 H new ATOM 0 HB ILE A 17 4.980 -4.206 3.693 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.991 -6.399 5.522 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.749 -6.671 3.808 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.852 -3.548 5.900 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.099 -3.269 5.769 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.711 -4.670 6.679 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.080 -6.103 4.285 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.322 -4.843 3.282 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.568 -4.566 5.022 1.00 0.00 H new ATOM 240 N LYS A 18 2.677 -6.079 6.623 1.00 0.00 N ATOM 241 CA LYS A 18 2.405 -6.929 7.774 1.00 0.00 C ATOM 242 C LYS A 18 1.523 -8.099 7.357 1.00 0.00 C ATOM 243 O LYS A 18 1.674 -9.215 7.854 1.00 0.00 O ATOM 244 CB LYS A 18 1.726 -6.118 8.881 1.00 0.00 C ATOM 245 CG LYS A 18 2.488 -6.126 10.196 1.00 0.00 C ATOM 246 CD LYS A 18 2.700 -7.543 10.708 1.00 0.00 C ATOM 247 CE LYS A 18 1.750 -7.871 11.849 1.00 0.00 C ATOM 248 NZ LYS A 18 1.993 -9.232 12.401 1.00 0.00 N ATOM 0 H LYS A 18 2.381 -5.109 6.734 1.00 0.00 H new ATOM 0 HA LYS A 18 3.348 -7.318 8.159 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.609 -5.088 8.545 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.725 -6.515 9.049 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.453 -5.638 10.061 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.939 -5.548 10.939 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.550 -8.252 9.893 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.730 -7.659 11.046 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.866 -7.132 12.642 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.721 -7.801 11.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.325 -9.416 13.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.857 -9.940 11.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.967 -9.292 12.761 1.00 0.00 H new ATOM 262 N GLU A 19 0.614 -7.835 6.424 1.00 0.00 N ATOM 263 CA GLU A 19 -0.279 -8.868 5.919 1.00 0.00 C ATOM 264 C GLU A 19 0.487 -9.819 5.012 1.00 0.00 C ATOM 265 O GLU A 19 0.284 -11.030 5.055 1.00 0.00 O ATOM 266 CB GLU A 19 -1.452 -8.241 5.160 1.00 0.00 C ATOM 267 CG GLU A 19 -2.761 -8.272 5.931 1.00 0.00 C ATOM 268 CD GLU A 19 -2.819 -7.221 7.023 1.00 0.00 C ATOM 269 OE1 GLU A 19 -2.651 -6.025 6.704 1.00 0.00 O ATOM 270 OE2 GLU A 19 -3.032 -7.594 8.196 1.00 0.00 O ATOM 0 H GLU A 19 0.478 -6.916 6.004 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.677 -9.428 6.765 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.207 -7.207 4.919 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.584 -8.766 4.214 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.590 -8.118 5.240 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.894 -9.259 6.374 1.00 0.00 H new ATOM 277 N LEU A 20 1.382 -9.262 4.203 1.00 0.00 N ATOM 278 CA LEU A 20 2.189 -10.071 3.302 1.00 0.00 C ATOM 279 C LEU A 20 3.043 -11.046 4.102 1.00 0.00 C ATOM 280 O LEU A 20 3.318 -12.161 3.658 1.00 0.00 O ATOM 281 CB LEU A 20 3.076 -9.186 2.429 1.00 0.00 C ATOM 282 CG LEU A 20 2.761 -9.263 0.935 1.00 0.00 C ATOM 283 CD1 LEU A 20 2.180 -7.950 0.440 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.000 -9.642 0.140 1.00 0.00 C ATOM 0 H LEU A 20 1.565 -8.260 4.154 1.00 0.00 H new ATOM 0 HA LEU A 20 1.521 -10.635 2.650 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.974 -8.152 2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.117 -9.468 2.584 1.00 0.00 H new ATOM 0 HG LEU A 20 2.014 -10.042 0.785 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.963 -8.027 -0.625 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.260 -7.732 0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.899 -7.148 0.607 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.751 -9.691 -0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.776 -8.893 0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.362 -10.615 0.473 1.00 0.00 H new ATOM 296 N LYS A 21 3.448 -10.616 5.294 1.00 0.00 N ATOM 297 CA LYS A 21 4.258 -11.445 6.174 1.00 0.00 C ATOM 298 C LYS A 21 3.371 -12.418 6.939 1.00 0.00 C ATOM 299 O LYS A 21 3.737 -13.574 7.153 1.00 0.00 O ATOM 300 CB LYS A 21 5.049 -10.574 7.151 1.00 0.00 C ATOM 301 CG LYS A 21 6.011 -11.362 8.027 1.00 0.00 C ATOM 302 CD LYS A 21 5.739 -11.132 9.506 1.00 0.00 C ATOM 303 CE LYS A 21 4.931 -12.270 10.107 1.00 0.00 C ATOM 304 NZ LYS A 21 5.718 -13.532 10.181 1.00 0.00 N ATOM 0 H LYS A 21 3.226 -9.695 5.671 1.00 0.00 H new ATOM 0 HA LYS A 21 4.963 -12.012 5.566 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.611 -9.829 6.588 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.351 -10.032 7.789 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.922 -12.425 7.801 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.036 -11.072 7.796 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.684 -11.034 10.040 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.200 -10.193 9.636 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.598 -11.991 11.107 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.036 -12.435 9.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.315 -14.150 10.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.683 -14.017 9.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.706 -13.311 10.418 1.00 0.00 H new ATOM 318 N GLN A 22 2.195 -11.943 7.339 1.00 0.00 N ATOM 319 CA GLN A 22 1.246 -12.774 8.069 1.00 0.00 C ATOM 320 C GLN A 22 0.624 -13.810 7.139 1.00 0.00 C ATOM 321 O GLN A 22 0.264 -14.908 7.562 1.00 0.00 O ATOM 322 CB GLN A 22 0.151 -11.909 8.697 1.00 0.00 C ATOM 323 CG GLN A 22 -0.699 -12.650 9.716 1.00 0.00 C ATOM 324 CD GLN A 22 -2.018 -13.125 9.138 1.00 0.00 C ATOM 325 OE1 GLN A 22 -2.140 -14.268 8.699 1.00 0.00 O ATOM 326 NE2 GLN A 22 -3.014 -12.246 9.134 1.00 0.00 N ATOM 0 H GLN A 22 1.878 -10.988 7.170 1.00 0.00 H new ATOM 0 HA GLN A 22 1.782 -13.292 8.864 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.612 -11.047 9.179 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.495 -11.525 7.907 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.142 -13.507 10.094 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.893 -11.996 10.566 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.868 -11.308 9.508 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.924 -12.509 8.757 1.00 0.00 H new ATOM 335 N TYR A 23 0.511 -13.450 5.862 1.00 0.00 N ATOM 336 CA TYR A 23 -0.057 -14.340 4.860 1.00 0.00 C ATOM 337 C TYR A 23 0.979 -15.353 4.395 1.00 0.00 C ATOM 338 O TYR A 23 0.674 -16.531 4.208 1.00 0.00 O ATOM 339 CB TYR A 23 -0.555 -13.537 3.658 1.00 0.00 C ATOM 340 CG TYR A 23 -1.986 -13.080 3.782 1.00 0.00 C ATOM 341 CD1 TYR A 23 -3.022 -14.000 3.872 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.302 -11.730 3.807 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.333 -13.585 3.982 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.610 -11.307 3.918 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.623 -12.238 4.005 1.00 0.00 C ATOM 346 OH TYR A 23 -5.930 -11.820 4.116 1.00 0.00 O ATOM 0 H TYR A 23 0.807 -12.544 5.499 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.895 -14.869 5.313 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.085 -12.665 3.525 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.454 -14.146 2.759 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.798 -15.056 3.856 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.511 -10.998 3.738 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.128 -14.312 4.050 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.839 -10.252 3.937 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.961 -10.840 4.119 1.00 0.00 H new ATOM 356 N GLY A 24 2.205 -14.881 4.206 1.00 0.00 N ATOM 357 CA GLY A 24 3.272 -15.750 3.759 1.00 0.00 C ATOM 358 C GLY A 24 3.699 -15.469 2.330 1.00 0.00 C ATOM 359 O GLY A 24 4.661 -16.061 1.840 1.00 0.00 O ATOM 0 H GLY A 24 2.478 -13.910 4.355 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.131 -15.633 4.420 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.947 -16.787 3.839 1.00 0.00 H new ATOM 363 N ILE A 25 2.986 -14.566 1.650 1.00 0.00 N ATOM 364 CA ILE A 25 3.319 -14.229 0.261 1.00 0.00 C ATOM 365 C ILE A 25 4.812 -13.928 0.116 1.00 0.00 C ATOM 366 O ILE A 25 5.538 -13.858 1.107 1.00 0.00 O ATOM 367 CB ILE A 25 2.517 -13.019 -0.286 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.271 -12.720 0.554 1.00 0.00 C ATOM 369 CG2 ILE A 25 2.120 -13.279 -1.729 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.417 -11.610 -0.021 1.00 0.00 C ATOM 0 H ILE A 25 2.186 -14.061 2.031 1.00 0.00 H new ATOM 0 HA ILE A 25 3.047 -15.107 -0.325 1.00 0.00 H new ATOM 0 HB ILE A 25 3.163 -12.143 -0.229 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.671 -13.626 0.637 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.578 -12.448 1.564 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.557 -12.427 -2.111 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.016 -13.421 -2.333 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.502 -14.175 -1.780 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.449 -11.448 0.621 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.003 -10.693 -0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.081 -11.889 -1.020 1.00 0.00 H new ATOM 382 N GLY A 26 5.266 -13.751 -1.125 1.00 0.00 N ATOM 383 CA GLY A 26 6.667 -13.462 -1.363 1.00 0.00 C ATOM 384 C GLY A 26 7.013 -12.010 -1.100 1.00 0.00 C ATOM 385 O GLY A 26 6.149 -11.137 -1.170 1.00 0.00 O ATOM 0 H GLY A 26 4.689 -13.803 -1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.280 -14.099 -0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.916 -13.710 -2.395 1.00 0.00 H new ATOM 389 N ASP A 27 8.282 -11.752 -0.797 1.00 0.00 N ATOM 390 CA ASP A 27 8.740 -10.396 -0.523 1.00 0.00 C ATOM 391 C ASP A 27 8.611 -9.514 -1.757 1.00 0.00 C ATOM 392 O ASP A 27 8.520 -8.294 -1.647 1.00 0.00 O ATOM 393 CB ASP A 27 10.190 -10.411 -0.036 1.00 0.00 C ATOM 394 CG ASP A 27 10.292 -10.455 1.476 1.00 0.00 C ATOM 395 OD1 ASP A 27 9.989 -11.516 2.060 1.00 0.00 O ATOM 396 OD2 ASP A 27 10.675 -9.429 2.075 1.00 0.00 O ATOM 0 H ASP A 27 9.010 -12.464 -0.735 1.00 0.00 H new ATOM 0 HA ASP A 27 8.107 -9.980 0.261 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.703 -11.276 -0.457 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.704 -9.524 -0.406 1.00 0.00 H new ATOM 401 N TYR A 28 8.587 -10.134 -2.934 1.00 0.00 N ATOM 402 CA TYR A 28 8.449 -9.385 -4.181 1.00 0.00 C ATOM 403 C TYR A 28 7.348 -8.345 -4.054 1.00 0.00 C ATOM 404 O TYR A 28 7.515 -7.183 -4.416 1.00 0.00 O ATOM 405 CB TYR A 28 8.096 -10.322 -5.336 1.00 0.00 C ATOM 406 CG TYR A 28 8.674 -9.862 -6.647 1.00 0.00 C ATOM 407 CD1 TYR A 28 10.035 -9.634 -6.780 1.00 0.00 C ATOM 408 CD2 TYR A 28 7.858 -9.636 -7.746 1.00 0.00 C ATOM 409 CE1 TYR A 28 10.570 -9.196 -7.971 1.00 0.00 C ATOM 410 CE2 TYR A 28 8.384 -9.196 -8.942 1.00 0.00 C ATOM 411 CZ TYR A 28 9.741 -8.977 -9.052 1.00 0.00 C ATOM 412 OH TYR A 28 10.270 -8.537 -10.244 1.00 0.00 O ATOM 0 H TYR A 28 8.661 -11.145 -3.051 1.00 0.00 H new ATOM 0 HA TYR A 28 9.402 -8.896 -4.382 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.463 -11.324 -5.112 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.012 -10.392 -5.425 1.00 0.00 H new ATOM 0 HD1 TYR A 28 10.687 -9.803 -5.935 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.795 -9.807 -7.663 1.00 0.00 H new ATOM 0 HE1 TYR A 28 11.633 -9.025 -8.058 1.00 0.00 H new ATOM 0 HE2 TYR A 28 7.736 -9.024 -9.789 1.00 0.00 H new ATOM 0 HH TYR A 28 9.552 -8.434 -10.903 1.00 0.00 H new ATOM 422 N TYR A 29 6.213 -8.806 -3.554 1.00 0.00 N ATOM 423 CA TYR A 29 5.034 -7.965 -3.388 1.00 0.00 C ATOM 424 C TYR A 29 5.161 -6.997 -2.210 1.00 0.00 C ATOM 425 O TYR A 29 4.514 -5.955 -2.188 1.00 0.00 O ATOM 426 CB TYR A 29 3.796 -8.850 -3.280 1.00 0.00 C ATOM 427 CG TYR A 29 3.799 -9.926 -4.345 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.439 -9.711 -5.566 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.201 -11.157 -4.128 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.475 -10.695 -6.533 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.228 -12.145 -5.094 1.00 0.00 C ATOM 432 CZ TYR A 29 3.867 -11.910 -6.294 1.00 0.00 C ATOM 433 OH TYR A 29 3.902 -12.893 -7.256 1.00 0.00 O ATOM 0 H TYR A 29 6.081 -9.771 -3.252 1.00 0.00 H new ATOM 0 HA TYR A 29 4.937 -7.330 -4.268 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.760 -9.311 -2.293 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.899 -8.239 -3.379 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.914 -8.760 -5.757 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.705 -11.348 -3.188 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.977 -10.515 -7.472 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.751 -13.096 -4.910 1.00 0.00 H new ATOM 0 HH TYR A 29 3.429 -13.687 -6.930 1.00 0.00 H new ATOM 443 N ILE A 30 6.012 -7.306 -1.244 1.00 0.00 N ATOM 444 CA ILE A 30 6.205 -6.387 -0.131 1.00 0.00 C ATOM 445 C ILE A 30 7.028 -5.202 -0.630 1.00 0.00 C ATOM 446 O ILE A 30 6.842 -4.059 -0.203 1.00 0.00 O ATOM 447 CB ILE A 30 6.898 -7.049 1.091 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.420 -6.907 1.023 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.503 -8.510 1.234 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.906 -5.583 1.562 1.00 0.00 C ATOM 0 H ILE A 30 6.567 -8.161 -1.205 1.00 0.00 H new ATOM 0 HA ILE A 30 5.225 -6.064 0.219 1.00 0.00 H new ATOM 0 HB ILE A 30 6.551 -6.518 1.977 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.882 -7.716 1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.745 -7.015 -0.012 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.007 -8.940 2.099 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.424 -8.584 1.369 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.794 -9.055 0.336 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.993 -5.537 1.489 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.469 -4.771 0.981 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.608 -5.484 2.606 1.00 0.00 H new ATOM 462 N LYS A 31 7.931 -5.501 -1.561 1.00 0.00 N ATOM 463 CA LYS A 31 8.799 -4.500 -2.166 1.00 0.00 C ATOM 464 C LYS A 31 8.074 -3.753 -3.277 1.00 0.00 C ATOM 465 O LYS A 31 8.087 -2.523 -3.321 1.00 0.00 O ATOM 466 CB LYS A 31 10.045 -5.169 -2.735 1.00 0.00 C ATOM 467 CG LYS A 31 11.166 -5.340 -1.723 1.00 0.00 C ATOM 468 CD LYS A 31 11.462 -6.807 -1.455 1.00 0.00 C ATOM 469 CE LYS A 31 11.933 -7.029 -0.027 1.00 0.00 C ATOM 470 NZ LYS A 31 13.296 -6.476 0.200 1.00 0.00 N ATOM 0 H LYS A 31 8.080 -6.446 -1.916 1.00 0.00 H new ATOM 0 HA LYS A 31 9.085 -3.786 -1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.772 -6.148 -3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.412 -4.578 -3.574 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.067 -4.848 -2.091 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.892 -4.847 -0.790 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.566 -7.400 -1.640 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.225 -7.158 -2.150 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.232 -6.561 0.664 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.933 -8.096 0.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.581 -6.648 1.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.970 -6.941 -0.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.291 -5.453 0.014 1.00 0.00 H new ATOM 484 N LEU A 32 7.434 -4.504 -4.173 1.00 0.00 N ATOM 485 CA LEU A 32 6.696 -3.906 -5.280 1.00 0.00 C ATOM 486 C LEU A 32 5.720 -2.839 -4.752 1.00 0.00 C ATOM 487 O LEU A 32 5.277 -1.962 -5.494 1.00 0.00 O ATOM 488 CB LEU A 32 5.992 -5.013 -6.102 1.00 0.00 C ATOM 489 CG LEU A 32 4.486 -5.127 -5.929 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.162 -5.099 -4.460 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.769 -4.011 -6.672 1.00 0.00 C ATOM 0 H LEU A 32 7.413 -5.524 -4.153 1.00 0.00 H new ATOM 0 HA LEU A 32 7.384 -3.396 -5.954 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.203 -4.841 -7.158 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.440 -5.971 -5.839 1.00 0.00 H new ATOM 0 HG LEU A 32 4.140 -6.069 -6.355 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.084 -5.180 -4.324 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.655 -5.935 -3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.513 -4.162 -4.028 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.693 -4.114 -6.533 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.094 -3.047 -6.282 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.005 -4.071 -7.734 1.00 0.00 H new ATOM 503 N ILE A 33 5.412 -2.923 -3.452 1.00 0.00 N ATOM 504 CA ILE A 33 4.520 -1.984 -2.787 1.00 0.00 C ATOM 505 C ILE A 33 5.244 -0.666 -2.525 1.00 0.00 C ATOM 506 O ILE A 33 4.776 0.403 -2.912 1.00 0.00 O ATOM 507 CB ILE A 33 4.003 -2.592 -1.455 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.771 -3.460 -1.732 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.695 -1.520 -0.408 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.989 -3.859 -0.497 1.00 0.00 C ATOM 0 H ILE A 33 5.779 -3.648 -2.836 1.00 0.00 H new ATOM 0 HA ILE A 33 3.666 -1.788 -3.436 1.00 0.00 H new ATOM 0 HB ILE A 33 4.796 -3.212 -1.037 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.107 -2.920 -2.407 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.089 -4.364 -2.252 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.337 -1.995 0.505 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.600 -0.953 -0.191 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.928 -0.847 -0.791 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.136 -4.471 -0.789 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.633 -4.429 0.173 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.636 -2.964 0.015 1.00 0.00 H new ATOM 522 N ASN A 34 6.386 -0.758 -1.858 1.00 0.00 N ATOM 523 CA ASN A 34 7.183 0.420 -1.532 1.00 0.00 C ATOM 524 C ASN A 34 7.461 1.281 -2.766 1.00 0.00 C ATOM 525 O ASN A 34 7.740 2.474 -2.649 1.00 0.00 O ATOM 526 CB ASN A 34 8.501 -0.010 -0.889 1.00 0.00 C ATOM 527 CG ASN A 34 9.282 1.163 -0.327 1.00 0.00 C ATOM 528 OD1 ASN A 34 10.065 1.797 -1.034 1.00 0.00 O ATOM 529 ND2 ASN A 34 9.072 1.456 0.951 1.00 0.00 N ATOM 0 H ASN A 34 6.784 -1.638 -1.530 1.00 0.00 H new ATOM 0 HA ASN A 34 6.610 1.026 -0.830 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.296 -0.723 -0.090 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.111 -0.528 -1.629 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.569 2.234 1.384 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.413 0.903 1.499 1.00 0.00 H new ATOM 536 N ASN A 35 7.398 0.669 -3.947 1.00 0.00 N ATOM 537 CA ASN A 35 7.660 1.384 -5.195 1.00 0.00 C ATOM 538 C ASN A 35 6.435 2.162 -5.681 1.00 0.00 C ATOM 539 O ASN A 35 6.564 3.096 -6.473 1.00 0.00 O ATOM 540 CB ASN A 35 8.112 0.403 -6.277 1.00 0.00 C ATOM 541 CG ASN A 35 9.016 1.054 -7.305 1.00 0.00 C ATOM 542 OD1 ASN A 35 9.894 1.846 -6.963 1.00 0.00 O ATOM 543 ND2 ASN A 35 8.805 0.722 -8.574 1.00 0.00 N ATOM 0 H ASN A 35 7.168 -0.318 -4.066 1.00 0.00 H new ATOM 0 HA ASN A 35 8.453 2.105 -4.996 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.637 -0.431 -5.811 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.236 -0.011 -6.777 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.382 1.128 -9.310 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.066 0.061 -8.812 1.00 0.00 H new ATOM 550 N ALA A 36 5.250 1.772 -5.220 1.00 0.00 N ATOM 551 CA ALA A 36 4.015 2.439 -5.631 1.00 0.00 C ATOM 552 C ALA A 36 4.080 3.947 -5.397 1.00 0.00 C ATOM 553 O ALA A 36 4.495 4.403 -4.332 1.00 0.00 O ATOM 554 CB ALA A 36 2.822 1.848 -4.896 1.00 0.00 C ATOM 0 H ALA A 36 5.117 1.002 -4.565 1.00 0.00 H new ATOM 0 HA ALA A 36 3.895 2.273 -6.702 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.911 2.356 -5.213 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.744 0.785 -5.125 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.955 1.979 -3.822 1.00 0.00 H new ATOM 560 N LYS A 37 3.658 4.713 -6.401 1.00 0.00 N ATOM 561 CA LYS A 37 3.657 6.171 -6.312 1.00 0.00 C ATOM 562 C LYS A 37 2.247 6.688 -6.032 1.00 0.00 C ATOM 563 O LYS A 37 1.804 7.677 -6.617 1.00 0.00 O ATOM 564 CB LYS A 37 4.199 6.780 -7.610 1.00 0.00 C ATOM 565 CG LYS A 37 5.583 7.387 -7.461 1.00 0.00 C ATOM 566 CD LYS A 37 6.660 6.311 -7.442 1.00 0.00 C ATOM 567 CE LYS A 37 6.910 5.794 -6.035 1.00 0.00 C ATOM 568 NZ LYS A 37 7.422 6.862 -5.129 1.00 0.00 N ATOM 0 H LYS A 37 3.312 4.347 -7.288 1.00 0.00 H new ATOM 0 HA LYS A 37 4.304 6.470 -5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.230 6.008 -8.379 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.509 7.549 -7.957 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.770 8.077 -8.284 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.630 7.968 -6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.360 5.484 -8.086 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.586 6.715 -7.852 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.984 5.387 -5.629 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.629 4.975 -6.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.978 6.431 -4.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.024 7.516 -5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.621 7.385 -4.722 1.00 0.00 H new ATOM 582 N THR A 38 1.551 6.007 -5.128 1.00 0.00 N ATOM 583 CA THR A 38 0.190 6.373 -4.751 1.00 0.00 C ATOM 584 C THR A 38 -0.334 5.387 -3.716 1.00 0.00 C ATOM 585 O THR A 38 -0.623 4.234 -4.036 1.00 0.00 O ATOM 586 CB THR A 38 -0.724 6.386 -5.980 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.196 5.565 -7.006 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.928 7.770 -6.559 1.00 0.00 C ATOM 0 H THR A 38 1.912 5.189 -4.638 1.00 0.00 H new ATOM 0 HA THR A 38 0.199 7.375 -4.322 1.00 0.00 H new ATOM 0 HB THR A 38 -1.685 6.011 -5.629 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.795 5.585 -7.782 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.585 7.708 -7.427 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.380 8.416 -5.807 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.034 8.183 -6.861 1.00 0.00 H new ATOM 596 N VAL A 39 -0.426 5.835 -2.469 1.00 0.00 N ATOM 597 CA VAL A 39 -0.880 4.976 -1.383 1.00 0.00 C ATOM 598 C VAL A 39 -2.131 4.176 -1.744 1.00 0.00 C ATOM 599 O VAL A 39 -2.199 2.975 -1.481 1.00 0.00 O ATOM 600 CB VAL A 39 -1.111 5.763 -0.080 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.561 6.164 0.097 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.649 4.920 1.085 1.00 0.00 C ATOM 0 H VAL A 39 -0.193 6.787 -2.186 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.071 4.265 -1.216 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.535 6.687 -0.128 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.674 6.717 1.030 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.869 6.794 -0.738 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.185 5.270 0.127 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.807 5.466 2.015 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.217 3.990 1.109 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.411 4.694 0.973 1.00 0.00 H new ATOM 612 N GLU A 40 -3.119 4.836 -2.340 1.00 0.00 N ATOM 613 CA GLU A 40 -4.357 4.163 -2.721 1.00 0.00 C ATOM 614 C GLU A 40 -4.059 2.868 -3.466 1.00 0.00 C ATOM 615 O GLU A 40 -4.768 1.872 -3.314 1.00 0.00 O ATOM 616 CB GLU A 40 -5.222 5.080 -3.584 1.00 0.00 C ATOM 617 CG GLU A 40 -6.229 5.898 -2.788 1.00 0.00 C ATOM 618 CD GLU A 40 -5.838 7.358 -2.677 1.00 0.00 C ATOM 619 OE1 GLU A 40 -4.649 7.673 -2.893 1.00 0.00 O ATOM 620 OE2 GLU A 40 -6.717 8.184 -2.373 1.00 0.00 O ATOM 0 H GLU A 40 -3.088 5.830 -2.569 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.905 3.920 -1.811 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.575 5.758 -4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.756 4.476 -4.318 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.208 5.823 -3.262 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.326 5.475 -1.788 1.00 0.00 H new ATOM 627 N GLY A 41 -2.992 2.885 -4.254 1.00 0.00 N ATOM 628 CA GLY A 41 -2.601 1.703 -4.992 1.00 0.00 C ATOM 629 C GLY A 41 -1.711 0.802 -4.166 1.00 0.00 C ATOM 630 O GLY A 41 -1.743 -0.418 -4.308 1.00 0.00 O ATOM 0 H GLY A 41 -2.391 3.697 -4.394 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.491 1.154 -5.299 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.078 1.998 -5.902 1.00 0.00 H new ATOM 634 N VAL A 42 -0.917 1.409 -3.291 1.00 0.00 N ATOM 635 CA VAL A 42 -0.009 0.666 -2.427 1.00 0.00 C ATOM 636 C VAL A 42 -0.750 -0.393 -1.611 1.00 0.00 C ATOM 637 O VAL A 42 -0.340 -1.553 -1.562 1.00 0.00 O ATOM 638 CB VAL A 42 0.735 1.600 -1.457 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.689 0.795 -0.601 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.485 2.685 -2.215 1.00 0.00 C ATOM 0 H VAL A 42 -0.885 2.420 -3.161 1.00 0.00 H new ATOM 0 HA VAL A 42 0.710 0.178 -3.085 1.00 0.00 H new ATOM 0 HB VAL A 42 0.003 2.087 -0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.213 1.461 0.084 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.129 0.055 -0.030 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.413 0.289 -1.240 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.003 3.332 -1.507 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.212 2.225 -2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.779 3.276 -2.798 1.00 0.00 H new ATOM 650 N GLU A 43 -1.834 0.016 -0.964 1.00 0.00 N ATOM 651 CA GLU A 43 -2.620 -0.900 -0.140 1.00 0.00 C ATOM 652 C GLU A 43 -3.346 -1.924 -1.003 1.00 0.00 C ATOM 653 O GLU A 43 -3.184 -3.130 -0.821 1.00 0.00 O ATOM 654 CB GLU A 43 -3.630 -0.132 0.720 1.00 0.00 C ATOM 655 CG GLU A 43 -4.124 1.159 0.087 1.00 0.00 C ATOM 656 CD GLU A 43 -5.340 1.728 0.790 1.00 0.00 C ATOM 657 OE1 GLU A 43 -6.469 1.310 0.459 1.00 0.00 O ATOM 658 OE2 GLU A 43 -5.163 2.594 1.673 1.00 0.00 O ATOM 0 H GLU A 43 -2.190 0.972 -0.992 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.929 -1.427 0.518 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.485 -0.777 0.921 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.172 0.099 1.682 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.322 1.897 0.103 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.367 0.976 -0.960 1.00 0.00 H new ATOM 665 N SER A 44 -4.141 -1.437 -1.947 1.00 0.00 N ATOM 666 CA SER A 44 -4.885 -2.312 -2.840 1.00 0.00 C ATOM 667 C SER A 44 -3.933 -3.184 -3.654 1.00 0.00 C ATOM 668 O SER A 44 -4.314 -4.248 -4.139 1.00 0.00 O ATOM 669 CB SER A 44 -5.770 -1.483 -3.768 1.00 0.00 C ATOM 670 OG SER A 44 -7.060 -2.056 -3.892 1.00 0.00 O ATOM 0 H SER A 44 -4.286 -0.441 -2.113 1.00 0.00 H new ATOM 0 HA SER A 44 -5.518 -2.965 -2.239 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.856 -0.467 -3.382 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.305 -1.412 -4.751 1.00 0.00 H new ATOM 0 HG SER A 44 -7.607 -1.505 -4.490 1.00 0.00 H new ATOM 676 N LEU A 45 -2.692 -2.726 -3.796 1.00 0.00 N ATOM 677 CA LEU A 45 -1.681 -3.466 -4.545 1.00 0.00 C ATOM 678 C LEU A 45 -1.522 -4.873 -3.982 1.00 0.00 C ATOM 679 O LEU A 45 -1.735 -5.860 -4.685 1.00 0.00 O ATOM 680 CB LEU A 45 -0.338 -2.725 -4.497 1.00 0.00 C ATOM 681 CG LEU A 45 0.048 -1.929 -5.758 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.157 -2.632 -6.524 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.147 -1.650 -6.664 1.00 0.00 C ATOM 0 H LEU A 45 -2.362 -1.845 -3.402 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.007 -3.541 -5.582 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.356 -2.038 -3.651 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.448 -3.454 -4.299 1.00 0.00 H new ATOM 0 HG LEU A 45 0.418 -0.961 -5.419 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.412 -2.051 -7.410 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.036 -2.727 -5.887 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.819 -3.624 -6.825 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.818 -1.087 -7.537 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.588 -2.594 -6.986 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.891 -1.070 -6.117 1.00 0.00 H new ATOM 694 N LYS A 46 -1.158 -4.958 -2.707 1.00 0.00 N ATOM 695 CA LYS A 46 -0.986 -6.249 -2.054 1.00 0.00 C ATOM 696 C LYS A 46 -2.342 -6.935 -1.881 1.00 0.00 C ATOM 697 O LYS A 46 -2.484 -8.131 -2.116 1.00 0.00 O ATOM 698 CB LYS A 46 -0.265 -6.071 -0.704 1.00 0.00 C ATOM 699 CG LYS A 46 -0.824 -6.912 0.437 1.00 0.00 C ATOM 700 CD LYS A 46 -2.015 -6.233 1.099 1.00 0.00 C ATOM 701 CE LYS A 46 -2.414 -6.934 2.387 1.00 0.00 C ATOM 702 NZ LYS A 46 -3.003 -5.986 3.373 1.00 0.00 N ATOM 0 H LYS A 46 -0.977 -4.152 -2.108 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.365 -6.889 -2.680 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.788 -6.318 -0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.313 -5.020 -0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.125 -7.888 0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.044 -7.085 1.179 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.769 -5.192 1.311 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.860 -6.227 0.411 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.134 -7.721 2.164 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.540 -7.416 2.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.848 -6.413 3.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.304 -5.778 4.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.269 -5.104 2.890 1.00 0.00 H new ATOM 716 N ASN A 47 -3.340 -6.172 -1.476 1.00 0.00 N ATOM 717 CA ASN A 47 -4.676 -6.726 -1.286 1.00 0.00 C ATOM 718 C ASN A 47 -5.202 -7.295 -2.598 1.00 0.00 C ATOM 719 O ASN A 47 -5.997 -8.234 -2.605 1.00 0.00 O ATOM 720 CB ASN A 47 -5.630 -5.654 -0.753 1.00 0.00 C ATOM 721 CG ASN A 47 -7.019 -6.198 -0.482 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.734 -6.594 -1.404 1.00 0.00 O ATOM 723 ND2 ASN A 47 -7.409 -6.222 0.787 1.00 0.00 N ATOM 0 H ASN A 47 -3.257 -5.176 -1.273 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.616 -7.531 -0.553 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.222 -5.233 0.166 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.696 -4.840 -1.474 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -8.333 -6.578 1.030 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.784 -5.884 1.519 1.00 0.00 H new ATOM 730 N GLU A 48 -4.736 -6.729 -3.705 1.00 0.00 N ATOM 731 CA GLU A 48 -5.140 -7.190 -5.026 1.00 0.00 C ATOM 732 C GLU A 48 -4.378 -8.457 -5.382 1.00 0.00 C ATOM 733 O GLU A 48 -4.921 -9.373 -6.000 1.00 0.00 O ATOM 734 CB GLU A 48 -4.886 -6.107 -6.075 1.00 0.00 C ATOM 735 CG GLU A 48 -5.287 -6.518 -7.483 1.00 0.00 C ATOM 736 CD GLU A 48 -5.390 -5.335 -8.428 1.00 0.00 C ATOM 737 OE1 GLU A 48 -6.003 -4.318 -8.041 1.00 0.00 O ATOM 738 OE2 GLU A 48 -4.858 -5.428 -9.554 1.00 0.00 O ATOM 0 H GLU A 48 -4.078 -5.950 -3.713 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.208 -7.407 -5.011 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.436 -5.208 -5.797 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.827 -5.848 -6.069 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.557 -7.227 -7.873 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.246 -7.035 -7.448 1.00 0.00 H new ATOM 745 N ILE A 49 -3.120 -8.512 -4.959 1.00 0.00 N ATOM 746 CA ILE A 49 -2.283 -9.679 -5.205 1.00 0.00 C ATOM 747 C ILE A 49 -2.838 -10.872 -4.441 1.00 0.00 C ATOM 748 O ILE A 49 -2.696 -12.022 -4.856 1.00 0.00 O ATOM 749 CB ILE A 49 -0.806 -9.432 -4.791 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.629 -9.471 -3.263 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.318 -8.102 -5.349 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.726 -9.947 -2.818 1.00 0.00 C ATOM 0 H ILE A 49 -2.658 -7.762 -4.444 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.296 -9.880 -6.276 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.204 -10.237 -5.212 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.802 -8.473 -2.862 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.391 -10.123 -2.835 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.718 -7.941 -5.052 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.385 -8.117 -6.437 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.937 -7.294 -4.958 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.772 -9.946 -1.729 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.896 -10.958 -3.188 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.493 -9.282 -3.214 1.00 0.00 H new ATOM 764 N LEU A 50 -3.474 -10.569 -3.316 1.00 0.00 N ATOM 765 CA LEU A 50 -4.066 -11.579 -2.463 1.00 0.00 C ATOM 766 C LEU A 50 -5.423 -12.003 -3.004 1.00 0.00 C ATOM 767 O LEU A 50 -5.819 -13.162 -2.878 1.00 0.00 O ATOM 768 CB LEU A 50 -4.192 -11.029 -1.044 1.00 0.00 C ATOM 769 CG LEU A 50 -2.857 -10.787 -0.341 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.918 -9.526 0.502 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.471 -11.990 0.508 1.00 0.00 C ATOM 0 H LEU A 50 -3.591 -9.615 -2.974 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.425 -12.461 -2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.746 -10.091 -1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.782 -11.726 -0.448 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.088 -10.650 -1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.958 -9.371 0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.140 -8.671 -0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.700 -9.629 1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.518 -11.797 1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.239 -12.165 1.261 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.379 -12.870 -0.128 1.00 0.00 H new ATOM 783 N LYS A 51 -6.125 -11.062 -3.629 1.00 0.00 N ATOM 784 CA LYS A 51 -7.426 -11.355 -4.213 1.00 0.00 C ATOM 785 C LYS A 51 -7.284 -12.437 -5.281 1.00 0.00 C ATOM 786 O LYS A 51 -8.249 -13.118 -5.624 1.00 0.00 O ATOM 787 CB LYS A 51 -8.039 -10.092 -4.821 1.00 0.00 C ATOM 788 CG LYS A 51 -9.507 -10.242 -5.190 1.00 0.00 C ATOM 789 CD LYS A 51 -9.716 -10.181 -6.695 1.00 0.00 C ATOM 790 CE LYS A 51 -9.441 -8.788 -7.241 1.00 0.00 C ATOM 791 NZ LYS A 51 -10.688 -8.080 -7.606 1.00 0.00 N ATOM 0 H LYS A 51 -5.816 -10.097 -3.743 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.089 -11.715 -3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.934 -9.270 -4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.475 -9.818 -5.713 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.883 -11.191 -4.808 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.086 -9.453 -4.710 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.059 -10.901 -7.184 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.739 -10.471 -6.933 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.899 -8.207 -6.495 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.797 -8.863 -8.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.456 -7.135 -7.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.193 -8.621 -8.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.292 -7.985 -6.765 1.00 0.00 H new ATOM 805 N ALA A 52 -6.064 -12.587 -5.798 1.00 0.00 N ATOM 806 CA ALA A 52 -5.782 -13.583 -6.820 1.00 0.00 C ATOM 807 C ALA A 52 -4.386 -14.173 -6.641 1.00 0.00 C ATOM 808 O ALA A 52 -3.516 -14.012 -7.498 1.00 0.00 O ATOM 809 CB ALA A 52 -5.925 -12.969 -8.204 1.00 0.00 C ATOM 0 H ALA A 52 -5.257 -12.028 -5.522 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.505 -14.392 -6.716 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.712 -13.724 -8.961 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.943 -12.601 -8.335 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.224 -12.141 -8.309 1.00 0.00 H new