USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 SER OG : rot 27:sc= -1.23! USER MOD Set 1.2: A 44 GLN : amide:sc= -0.407 X(o=-1.6,f=-1.5) USER MOD Single : A 3 ASN : amide:sc= -0.193 K(o=-0.19,f=-2!) USER MOD Single : A 4 GLN : amide:sc= -0.0359 X(o=-0.036,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.942 X(o=-0.94,f=-1) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.56 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0.032) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -129:sc= 0.0162! USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -0.152 K(o=-0.15,f=-2.2!) USER MOD Single : A 48 TYR OH : rot -179:sc= -1.62! USER MOD Single : A 50 ASN : amide:sc= -1.01! X(o=-1!,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 9.401 3.104 -3.890 1.00 0.00 N ATOM 24 CA VAL A 2 9.204 4.457 -3.297 1.00 0.00 C ATOM 25 C VAL A 2 8.891 5.461 -4.404 1.00 0.00 C ATOM 26 O VAL A 2 9.677 6.336 -4.708 1.00 0.00 O ATOM 27 CB VAL A 2 10.449 4.897 -2.525 1.00 0.00 C ATOM 28 CG1 VAL A 2 10.173 4.753 -1.028 1.00 0.00 C ATOM 29 CG2 VAL A 2 11.649 4.026 -2.911 1.00 0.00 C ATOM 0 HA VAL A 2 8.368 4.415 -2.599 1.00 0.00 H new ATOM 0 HB VAL A 2 10.680 5.934 -2.768 1.00 0.00 H new ATOM 0 HG11 VAL A 2 11.053 5.063 -0.464 1.00 0.00 H new ATOM 0 HG12 VAL A 2 9.325 5.380 -0.752 1.00 0.00 H new ATOM 0 HG13 VAL A 2 9.944 3.712 -0.799 1.00 0.00 H new ATOM 0 HG21 VAL A 2 12.528 4.350 -2.354 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.433 2.984 -2.674 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.840 4.123 -3.980 1.00 0.00 H new ATOM 39 N ASN A 3 7.742 5.337 -5.008 1.00 0.00 N ATOM 40 CA ASN A 3 7.364 6.277 -6.096 1.00 0.00 C ATOM 41 C ASN A 3 6.773 7.547 -5.485 1.00 0.00 C ATOM 42 O ASN A 3 6.806 7.746 -4.286 1.00 0.00 O ATOM 43 CB ASN A 3 6.321 5.614 -6.995 1.00 0.00 C ATOM 44 CG ASN A 3 7.024 4.832 -8.104 1.00 0.00 C ATOM 45 OD1 ASN A 3 8.086 5.214 -8.554 1.00 0.00 O ATOM 46 ND2 ASN A 3 6.472 3.745 -8.568 1.00 0.00 N ATOM 0 H ASN A 3 7.047 4.622 -4.793 1.00 0.00 H new ATOM 0 HA ASN A 3 8.246 6.531 -6.684 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.692 4.946 -6.407 1.00 0.00 H new ATOM 0 HB3 ASN A 3 5.666 6.370 -7.428 1.00 0.00 H new ATOM 0 HD21 ASN A 3 6.932 3.216 -9.309 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.580 3.424 -8.190 1.00 0.00 H new ATOM 53 N GLN A 4 6.229 8.408 -6.299 1.00 0.00 N ATOM 54 CA GLN A 4 5.632 9.661 -5.766 1.00 0.00 C ATOM 55 C GLN A 4 4.195 9.375 -5.307 1.00 0.00 C ATOM 56 O GLN A 4 3.980 8.718 -4.308 1.00 0.00 O ATOM 57 CB GLN A 4 5.648 10.730 -6.863 1.00 0.00 C ATOM 58 CG GLN A 4 5.154 12.060 -6.295 1.00 0.00 C ATOM 59 CD GLN A 4 6.050 13.191 -6.801 1.00 0.00 C ATOM 60 OE1 GLN A 4 5.615 14.037 -7.557 1.00 0.00 O ATOM 61 NE2 GLN A 4 7.296 13.239 -6.416 1.00 0.00 N ATOM 0 H GLN A 4 6.173 8.297 -7.311 1.00 0.00 H new ATOM 0 HA GLN A 4 6.207 10.025 -4.914 1.00 0.00 H new ATOM 0 HB2 GLN A 4 6.658 10.845 -7.257 1.00 0.00 H new ATOM 0 HB3 GLN A 4 5.014 10.421 -7.694 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.122 12.236 -6.597 1.00 0.00 H new ATOM 0 HG3 GLN A 4 5.167 12.030 -5.205 1.00 0.00 H new ATOM 0 HE21 GLN A 4 7.661 12.529 -5.781 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.904 13.987 -6.750 1.00 0.00 H new ATOM 70 N HIS A 5 3.207 9.847 -6.020 1.00 0.00 N ATOM 71 CA HIS A 5 1.802 9.576 -5.606 1.00 0.00 C ATOM 72 C HIS A 5 1.432 8.144 -5.993 1.00 0.00 C ATOM 73 O HIS A 5 1.980 7.583 -6.921 1.00 0.00 O ATOM 74 CB HIS A 5 0.863 10.555 -6.312 1.00 0.00 C ATOM 75 CG HIS A 5 1.129 11.948 -5.817 1.00 0.00 C ATOM 76 ND1 HIS A 5 1.512 12.955 -6.676 1.00 0.00 N ATOM 77 CD2 HIS A 5 1.066 12.483 -4.560 1.00 0.00 C ATOM 78 CE1 HIS A 5 1.668 14.058 -5.930 1.00 0.00 C ATOM 79 NE2 HIS A 5 1.406 13.817 -4.629 1.00 0.00 N ATOM 0 H HIS A 5 3.312 10.406 -6.867 1.00 0.00 H new ATOM 0 HA HIS A 5 1.707 9.700 -4.527 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.013 10.506 -7.391 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -0.175 10.282 -6.122 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.795 11.949 -3.662 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.966 15.019 -6.322 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.450 14.483 -3.857 1.00 0.00 H new ATOM 87 N LEU A 6 0.505 7.546 -5.295 1.00 0.00 N ATOM 88 CA LEU A 6 0.107 6.150 -5.636 1.00 0.00 C ATOM 89 C LEU A 6 -1.326 6.150 -6.166 1.00 0.00 C ATOM 90 O LEU A 6 -1.575 5.923 -7.335 1.00 0.00 O ATOM 91 CB LEU A 6 0.196 5.266 -4.387 1.00 0.00 C ATOM 92 CG LEU A 6 1.664 4.977 -4.059 1.00 0.00 C ATOM 93 CD1 LEU A 6 2.383 4.474 -5.313 1.00 0.00 C ATOM 94 CD2 LEU A 6 2.339 6.258 -3.565 1.00 0.00 C ATOM 0 H LEU A 6 0.008 7.961 -4.507 1.00 0.00 H new ATOM 0 HA LEU A 6 0.778 5.756 -6.399 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.283 5.763 -3.544 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.340 4.331 -4.553 1.00 0.00 H new ATOM 0 HG LEU A 6 1.716 4.214 -3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.427 4.269 -5.076 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.905 3.560 -5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.330 5.234 -6.092 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.384 6.052 -3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.284 7.021 -4.342 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.831 6.615 -2.669 1.00 0.00 H new ATOM 106 N CYS A 7 -2.268 6.409 -5.311 1.00 0.00 N ATOM 107 CA CYS A 7 -3.694 6.436 -5.747 1.00 0.00 C ATOM 108 C CYS A 7 -4.105 5.062 -6.275 1.00 0.00 C ATOM 109 O CYS A 7 -3.574 4.592 -7.258 1.00 0.00 O ATOM 110 CB CYS A 7 -3.866 7.474 -6.859 1.00 0.00 C ATOM 111 SG CYS A 7 -3.515 9.124 -6.205 1.00 0.00 S ATOM 0 H CYS A 7 -2.115 6.605 -4.322 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.322 6.697 -4.895 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.194 7.249 -7.688 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.882 7.436 -7.253 1.00 0.00 H new ATOM 116 N GLY A 8 -5.060 4.440 -5.617 1.00 0.00 N ATOM 117 CA GLY A 8 -5.575 3.087 -6.025 1.00 0.00 C ATOM 118 C GLY A 8 -4.661 2.406 -7.051 1.00 0.00 C ATOM 119 O GLY A 8 -3.883 1.534 -6.718 1.00 0.00 O ATOM 0 H GLY A 8 -5.517 4.825 -4.790 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.665 2.453 -5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.575 3.192 -6.445 1.00 0.00 H new ATOM 123 N SER A 9 -4.767 2.792 -8.298 1.00 0.00 N ATOM 124 CA SER A 9 -3.926 2.171 -9.363 1.00 0.00 C ATOM 125 C SER A 9 -2.523 1.880 -8.831 1.00 0.00 C ATOM 126 O SER A 9 -2.171 0.744 -8.580 1.00 0.00 O ATOM 127 CB SER A 9 -3.828 3.124 -10.555 1.00 0.00 C ATOM 128 OG SER A 9 -4.243 2.444 -11.734 1.00 0.00 O ATOM 0 H SER A 9 -5.406 3.517 -8.625 1.00 0.00 H new ATOM 0 HA SER A 9 -4.388 1.234 -9.675 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.454 4.001 -10.387 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.804 3.480 -10.668 1.00 0.00 H new ATOM 0 HG SER A 9 -4.183 3.052 -12.500 1.00 0.00 H new ATOM 134 N ASP A 10 -1.712 2.888 -8.655 1.00 0.00 N ATOM 135 CA ASP A 10 -0.337 2.641 -8.139 1.00 0.00 C ATOM 136 C ASP A 10 -0.414 2.248 -6.663 1.00 0.00 C ATOM 137 O ASP A 10 0.537 1.753 -6.091 1.00 0.00 O ATOM 138 CB ASP A 10 0.508 3.907 -8.291 1.00 0.00 C ATOM 139 CG ASP A 10 0.581 4.302 -9.767 1.00 0.00 C ATOM 140 OD1 ASP A 10 -0.313 3.927 -10.506 1.00 0.00 O ATOM 141 OD2 ASP A 10 1.530 4.976 -10.133 1.00 0.00 O ATOM 0 H ASP A 10 -1.940 3.864 -8.845 1.00 0.00 H new ATOM 0 HA ASP A 10 0.125 1.834 -8.708 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.073 4.719 -7.708 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.511 3.736 -7.900 1.00 0.00 H new ATOM 146 N LEU A 11 -1.542 2.460 -6.041 1.00 0.00 N ATOM 147 CA LEU A 11 -1.681 2.097 -4.603 1.00 0.00 C ATOM 148 C LEU A 11 -1.548 0.583 -4.445 1.00 0.00 C ATOM 149 O LEU A 11 -0.726 0.098 -3.692 1.00 0.00 O ATOM 150 CB LEU A 11 -3.053 2.542 -4.090 1.00 0.00 C ATOM 151 CG LEU A 11 -2.951 2.960 -2.619 1.00 0.00 C ATOM 152 CD1 LEU A 11 -2.100 1.951 -1.845 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.299 4.340 -2.531 1.00 0.00 C ATOM 0 H LEU A 11 -2.373 2.869 -6.467 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.900 2.595 -4.028 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.422 3.375 -4.689 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.772 1.730 -4.197 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.951 2.992 -2.186 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.033 2.257 -0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.560 0.965 -1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.100 1.912 -2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.225 4.641 -1.486 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.302 4.300 -2.969 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.905 5.064 -3.075 1.00 0.00 H new ATOM 165 N VAL A 12 -2.349 -0.173 -5.145 1.00 0.00 N ATOM 166 CA VAL A 12 -2.256 -1.651 -5.022 1.00 0.00 C ATOM 167 C VAL A 12 -1.063 -2.149 -5.841 1.00 0.00 C ATOM 168 O VAL A 12 -0.360 -3.054 -5.439 1.00 0.00 O ATOM 169 CB VAL A 12 -3.558 -2.293 -5.508 1.00 0.00 C ATOM 170 CG1 VAL A 12 -4.729 -1.393 -5.128 1.00 0.00 C ATOM 171 CG2 VAL A 12 -3.537 -2.467 -7.023 1.00 0.00 C ATOM 0 H VAL A 12 -3.059 0.168 -5.793 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.107 -1.930 -3.979 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.663 -3.272 -5.041 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.660 -1.844 -5.471 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.760 -1.275 -4.045 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.604 -0.417 -5.596 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.471 -2.925 -7.350 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.424 -1.493 -7.500 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.701 -3.108 -7.304 1.00 0.00 H new ATOM 181 N GLU A 13 -0.815 -1.551 -6.980 1.00 0.00 N ATOM 182 CA GLU A 13 0.351 -1.984 -7.801 1.00 0.00 C ATOM 183 C GLU A 13 1.549 -2.135 -6.867 1.00 0.00 C ATOM 184 O GLU A 13 2.439 -2.931 -7.089 1.00 0.00 O ATOM 185 CB GLU A 13 0.656 -0.929 -8.867 1.00 0.00 C ATOM 186 CG GLU A 13 0.636 -1.581 -10.251 1.00 0.00 C ATOM 187 CD GLU A 13 0.436 -0.506 -11.321 1.00 0.00 C ATOM 188 OE1 GLU A 13 1.386 0.207 -11.600 1.00 0.00 O ATOM 189 OE2 GLU A 13 -0.663 -0.414 -11.841 1.00 0.00 O ATOM 0 H GLU A 13 -1.366 -0.788 -7.372 1.00 0.00 H new ATOM 0 HA GLU A 13 0.135 -2.928 -8.301 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.080 -0.127 -8.821 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.631 -0.479 -8.680 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.570 -2.114 -10.427 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.166 -2.317 -10.306 1.00 0.00 H new ATOM 196 N ALA A 14 1.548 -1.386 -5.799 1.00 0.00 N ATOM 197 CA ALA A 14 2.645 -1.484 -4.809 1.00 0.00 C ATOM 198 C ALA A 14 2.301 -2.634 -3.874 1.00 0.00 C ATOM 199 O ALA A 14 3.010 -3.605 -3.798 1.00 0.00 O ATOM 200 CB ALA A 14 2.748 -0.178 -4.016 1.00 0.00 C ATOM 0 H ALA A 14 0.824 -0.704 -5.572 1.00 0.00 H new ATOM 0 HA ALA A 14 3.601 -1.658 -5.302 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.557 -0.256 -3.289 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.952 0.647 -4.699 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.809 0.006 -3.495 1.00 0.00 H new ATOM 206 N LEU A 15 1.188 -2.545 -3.192 1.00 0.00 N ATOM 207 CA LEU A 15 0.766 -3.657 -2.294 1.00 0.00 C ATOM 208 C LEU A 15 1.050 -4.975 -3.012 1.00 0.00 C ATOM 209 O LEU A 15 1.344 -5.985 -2.405 1.00 0.00 O ATOM 210 CB LEU A 15 -0.737 -3.543 -2.019 1.00 0.00 C ATOM 211 CG LEU A 15 -0.969 -2.788 -0.713 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.287 -1.323 -1.024 1.00 0.00 C ATOM 213 CD2 LEU A 15 -2.149 -3.419 0.026 1.00 0.00 C ATOM 0 H LEU A 15 0.553 -1.747 -3.220 1.00 0.00 H new ATOM 0 HA LEU A 15 1.308 -3.612 -1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.228 -3.024 -2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.181 -4.537 -1.959 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.075 -2.841 -0.092 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.453 -0.781 -0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.450 -0.875 -1.560 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.184 -1.268 -1.641 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.321 -2.885 0.960 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.042 -3.359 -0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.927 -4.464 0.241 1.00 0.00 H new ATOM 225 N TYR A 16 0.982 -4.950 -4.317 1.00 0.00 N ATOM 226 CA TYR A 16 1.266 -6.172 -5.110 1.00 0.00 C ATOM 227 C TYR A 16 2.781 -6.415 -5.099 1.00 0.00 C ATOM 228 O TYR A 16 3.245 -7.469 -4.714 1.00 0.00 O ATOM 229 CB TYR A 16 0.738 -5.965 -6.549 1.00 0.00 C ATOM 230 CG TYR A 16 1.794 -6.311 -7.579 1.00 0.00 C ATOM 231 CD1 TYR A 16 2.347 -7.596 -7.605 1.00 0.00 C ATOM 232 CD2 TYR A 16 2.221 -5.344 -8.501 1.00 0.00 C ATOM 233 CE1 TYR A 16 3.326 -7.919 -8.552 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.201 -5.667 -9.449 1.00 0.00 C ATOM 235 CZ TYR A 16 3.753 -6.956 -9.475 1.00 0.00 C ATOM 236 OH TYR A 16 4.720 -7.274 -10.407 1.00 0.00 O ATOM 0 H TYR A 16 0.740 -4.126 -4.868 1.00 0.00 H new ATOM 0 HA TYR A 16 0.769 -7.044 -4.685 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.144 -6.585 -6.707 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.427 -4.929 -6.679 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.018 -8.339 -6.894 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.795 -4.352 -8.480 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.752 -8.911 -8.571 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.531 -4.924 -10.159 1.00 0.00 H new ATOM 0 HH TYR A 16 4.900 -6.493 -10.971 1.00 0.00 H new ATOM 246 N LEU A 17 3.557 -5.445 -5.515 1.00 0.00 N ATOM 247 CA LEU A 17 5.039 -5.641 -5.517 1.00 0.00 C ATOM 248 C LEU A 17 5.542 -5.584 -4.074 1.00 0.00 C ATOM 249 O LEU A 17 6.610 -6.065 -3.753 1.00 0.00 O ATOM 250 CB LEU A 17 5.713 -4.548 -6.353 1.00 0.00 C ATOM 251 CG LEU A 17 5.502 -3.184 -5.697 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.714 -2.841 -4.828 1.00 0.00 C ATOM 253 CD2 LEU A 17 5.341 -2.121 -6.786 1.00 0.00 C ATOM 0 H LEU A 17 3.234 -4.537 -5.849 1.00 0.00 H new ATOM 0 HA LEU A 17 5.283 -6.609 -5.955 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.779 -4.755 -6.446 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.300 -4.543 -7.362 1.00 0.00 H new ATOM 0 HG LEU A 17 4.607 -3.212 -5.075 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.563 -1.868 -4.360 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.834 -3.600 -4.055 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.610 -2.810 -5.449 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.190 -1.146 -6.323 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.238 -2.094 -7.404 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.479 -2.365 -7.408 1.00 0.00 H new ATOM 265 N VAL A 18 4.760 -5.011 -3.205 1.00 0.00 N ATOM 266 CA VAL A 18 5.146 -4.919 -1.775 1.00 0.00 C ATOM 267 C VAL A 18 4.998 -6.298 -1.148 1.00 0.00 C ATOM 268 O VAL A 18 5.777 -6.710 -0.313 1.00 0.00 O ATOM 269 CB VAL A 18 4.203 -3.937 -1.084 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.577 -3.799 0.389 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.311 -2.578 -1.772 1.00 0.00 C ATOM 0 H VAL A 18 3.856 -4.597 -3.431 1.00 0.00 H new ATOM 0 HA VAL A 18 6.175 -4.576 -1.670 1.00 0.00 H new ATOM 0 HB VAL A 18 3.180 -4.307 -1.152 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.898 -3.096 0.872 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.501 -4.771 0.876 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.600 -3.431 0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.641 -1.869 -1.285 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.336 -2.215 -1.701 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.033 -2.678 -2.821 1.00 0.00 H new ATOM 281 N CYS A 19 3.996 -7.010 -1.565 1.00 0.00 N ATOM 282 CA CYS A 19 3.764 -8.378 -1.026 1.00 0.00 C ATOM 283 C CYS A 19 4.004 -9.398 -2.141 1.00 0.00 C ATOM 284 O CYS A 19 4.925 -10.189 -2.086 1.00 0.00 O ATOM 285 CB CYS A 19 2.323 -8.495 -0.526 1.00 0.00 C ATOM 286 SG CYS A 19 1.984 -7.172 0.661 1.00 0.00 S ATOM 0 H CYS A 19 3.319 -6.702 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 19 4.446 -8.569 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.630 -8.431 -1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.168 -9.467 -0.057 1.00 0.00 H new ATOM 291 N GLY A 20 3.183 -9.382 -3.156 1.00 0.00 N ATOM 292 CA GLY A 20 3.366 -10.345 -4.278 1.00 0.00 C ATOM 293 C GLY A 20 3.460 -11.768 -3.727 1.00 0.00 C ATOM 294 O GLY A 20 4.536 -12.292 -3.515 1.00 0.00 O ATOM 0 H GLY A 20 2.394 -8.744 -3.256 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.531 -10.269 -4.975 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.270 -10.100 -4.836 1.00 0.00 H new ATOM 298 N GLU A 21 2.342 -12.401 -3.499 1.00 0.00 N ATOM 299 CA GLU A 21 2.368 -13.793 -2.966 1.00 0.00 C ATOM 300 C GLU A 21 0.944 -14.350 -2.923 1.00 0.00 C ATOM 301 O GLU A 21 0.476 -14.952 -3.869 1.00 0.00 O ATOM 302 CB GLU A 21 2.966 -13.791 -1.556 1.00 0.00 C ATOM 303 CG GLU A 21 2.895 -15.202 -0.970 1.00 0.00 C ATOM 304 CD GLU A 21 3.730 -15.265 0.310 1.00 0.00 C ATOM 305 OE1 GLU A 21 4.941 -15.151 0.212 1.00 0.00 O ATOM 306 OE2 GLU A 21 3.144 -15.426 1.368 1.00 0.00 O ATOM 0 H GLU A 21 1.412 -12.015 -3.659 1.00 0.00 H new ATOM 0 HA GLU A 21 2.980 -14.419 -3.615 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.001 -13.451 -1.589 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.422 -13.094 -0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.860 -15.466 -0.755 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.265 -15.927 -1.695 1.00 0.00 H new ATOM 313 N ARG A 22 0.249 -14.154 -1.837 1.00 0.00 N ATOM 314 CA ARG A 22 -1.144 -14.672 -1.743 1.00 0.00 C ATOM 315 C ARG A 22 -2.128 -13.517 -1.924 1.00 0.00 C ATOM 316 O ARG A 22 -3.296 -13.627 -1.606 1.00 0.00 O ATOM 317 CB ARG A 22 -1.362 -15.322 -0.376 1.00 0.00 C ATOM 318 CG ARG A 22 -2.260 -16.550 -0.535 1.00 0.00 C ATOM 319 CD ARG A 22 -3.620 -16.283 0.110 1.00 0.00 C ATOM 320 NE ARG A 22 -4.672 -17.056 -0.610 1.00 0.00 N ATOM 321 CZ ARG A 22 -5.720 -17.486 0.037 1.00 0.00 C ATOM 322 NH1 ARG A 22 -6.556 -16.636 0.566 1.00 0.00 N ATOM 323 NH2 ARG A 22 -5.936 -18.769 0.150 1.00 0.00 N ATOM 0 H ARG A 22 0.585 -13.658 -1.012 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.307 -15.415 -2.523 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.405 -15.611 0.058 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.820 -14.609 0.309 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.388 -16.784 -1.592 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.791 -17.418 -0.071 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.598 -16.570 1.161 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.848 -15.218 0.075 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.573 -17.248 -1.607 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.391 -15.634 0.474 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.375 -16.974 1.072 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.285 -19.434 -0.268 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.755 -19.106 0.656 1.00 0.00 H new ATOM 337 N GLY A 23 -1.668 -12.409 -2.435 1.00 0.00 N ATOM 338 CA GLY A 23 -2.583 -11.249 -2.637 1.00 0.00 C ATOM 339 C GLY A 23 -2.405 -10.240 -1.499 1.00 0.00 C ATOM 340 O GLY A 23 -1.602 -10.428 -0.608 1.00 0.00 O ATOM 0 H GLY A 23 -0.701 -12.256 -2.721 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.373 -10.772 -3.594 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.617 -11.592 -2.672 1.00 0.00 H new ATOM 344 N PHE A 24 -3.153 -9.170 -1.528 1.00 0.00 N ATOM 345 CA PHE A 24 -3.040 -8.141 -0.454 1.00 0.00 C ATOM 346 C PHE A 24 -4.408 -7.491 -0.243 1.00 0.00 C ATOM 347 O PHE A 24 -5.108 -7.182 -1.187 1.00 0.00 O ATOM 348 CB PHE A 24 -2.033 -7.069 -0.878 1.00 0.00 C ATOM 349 CG PHE A 24 -2.421 -6.526 -2.234 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.452 -5.582 -2.343 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.753 -6.968 -3.384 1.00 0.00 C ATOM 352 CE1 PHE A 24 -3.813 -5.083 -3.599 1.00 0.00 C ATOM 353 CE2 PHE A 24 -2.116 -6.467 -4.642 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.146 -5.524 -4.748 1.00 0.00 C ATOM 0 H PHE A 24 -3.841 -8.963 -2.253 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.704 -8.610 0.471 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.011 -6.264 -0.144 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.029 -7.492 -0.917 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.967 -5.240 -1.458 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.958 -7.695 -3.301 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.608 -4.356 -3.682 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.602 -6.808 -5.528 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.426 -5.137 -5.717 1.00 0.00 H new ATOM 364 N PHE A 25 -4.799 -7.282 0.983 1.00 0.00 N ATOM 365 CA PHE A 25 -6.124 -6.652 1.237 1.00 0.00 C ATOM 366 C PHE A 25 -5.928 -5.168 1.567 1.00 0.00 C ATOM 367 O PHE A 25 -5.294 -4.817 2.542 1.00 0.00 O ATOM 368 CB PHE A 25 -6.826 -7.376 2.399 1.00 0.00 C ATOM 369 CG PHE A 25 -6.362 -6.819 3.727 1.00 0.00 C ATOM 370 CD1 PHE A 25 -7.025 -5.722 4.291 1.00 0.00 C ATOM 371 CD2 PHE A 25 -5.274 -7.399 4.392 1.00 0.00 C ATOM 372 CE1 PHE A 25 -6.599 -5.202 5.520 1.00 0.00 C ATOM 373 CE2 PHE A 25 -4.847 -6.878 5.622 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.510 -5.780 6.186 1.00 0.00 C ATOM 0 H PHE A 25 -4.261 -7.519 1.817 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.748 -6.735 0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.906 -7.262 2.307 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.613 -8.444 2.351 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -7.865 -5.277 3.778 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.765 -8.247 3.958 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -7.110 -4.355 5.954 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.007 -7.323 6.135 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.182 -5.379 7.134 1.00 0.00 H new ATOM 384 N TYR A 26 -6.463 -4.293 0.759 1.00 0.00 N ATOM 385 CA TYR A 26 -6.303 -2.837 1.027 1.00 0.00 C ATOM 386 C TYR A 26 -7.641 -2.127 0.784 1.00 0.00 C ATOM 387 O TYR A 26 -7.689 -0.942 0.521 1.00 0.00 O ATOM 388 CB TYR A 26 -5.194 -2.273 0.116 1.00 0.00 C ATOM 389 CG TYR A 26 -5.773 -1.704 -1.162 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.627 -2.480 -1.958 1.00 0.00 C ATOM 391 CD2 TYR A 26 -5.458 -0.394 -1.548 1.00 0.00 C ATOM 392 CE1 TYR A 26 -7.165 -1.945 -3.134 1.00 0.00 C ATOM 393 CE2 TYR A 26 -5.998 0.141 -2.720 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.854 -0.633 -3.514 1.00 0.00 C ATOM 395 OH TYR A 26 -7.387 -0.103 -4.670 1.00 0.00 O ATOM 0 H TYR A 26 -7.004 -4.524 -0.074 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.012 -2.670 2.064 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.644 -1.496 0.647 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.481 -3.061 -0.124 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.870 -3.490 -1.664 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.796 0.203 -0.938 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.820 -2.544 -3.749 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.755 1.152 -3.014 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.070 0.817 -4.784 1.00 0.00 H new ATOM 405 N THR A 27 -8.726 -2.848 0.873 1.00 0.00 N ATOM 406 CA THR A 27 -10.062 -2.228 0.648 1.00 0.00 C ATOM 407 C THR A 27 -10.824 -2.154 1.974 1.00 0.00 C ATOM 408 O THR A 27 -10.239 -2.046 3.033 1.00 0.00 O ATOM 409 CB THR A 27 -10.857 -3.082 -0.344 1.00 0.00 C ATOM 410 OG1 THR A 27 -12.107 -2.459 -0.608 1.00 0.00 O ATOM 411 CG2 THR A 27 -11.091 -4.472 0.252 1.00 0.00 C ATOM 0 H THR A 27 -8.744 -3.844 1.093 1.00 0.00 H new ATOM 0 HA THR A 27 -9.932 -1.223 0.247 1.00 0.00 H new ATOM 0 HB THR A 27 -10.296 -3.178 -1.274 1.00 0.00 H new ATOM 0 HG1 THR A 27 -12.616 -3.004 -1.244 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.657 -5.080 -0.454 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.131 -4.948 0.453 1.00 0.00 H new ATOM 0 HG23 THR A 27 -11.652 -4.379 1.182 1.00 0.00 H new ATOM 419 N ASP A 28 -12.128 -2.215 1.922 1.00 0.00 N ATOM 420 CA ASP A 28 -12.933 -2.153 3.176 1.00 0.00 C ATOM 421 C ASP A 28 -12.980 -0.717 3.692 1.00 0.00 C ATOM 422 O ASP A 28 -14.036 -0.159 3.922 1.00 0.00 O ATOM 423 CB ASP A 28 -12.299 -3.054 4.238 1.00 0.00 C ATOM 424 CG ASP A 28 -13.396 -3.835 4.962 1.00 0.00 C ATOM 425 OD1 ASP A 28 -14.244 -4.394 4.286 1.00 0.00 O ATOM 426 OD2 ASP A 28 -13.370 -3.862 6.183 1.00 0.00 O ATOM 0 H ASP A 28 -12.671 -2.305 1.063 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.947 -2.494 2.966 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.594 -3.743 3.773 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -11.734 -2.453 4.951 1.00 0.00 H new ATOM 431 N LYS A 29 -11.843 -0.122 3.882 1.00 0.00 N ATOM 432 CA LYS A 29 -11.803 1.277 4.391 1.00 0.00 C ATOM 433 C LYS A 29 -11.324 2.219 3.285 1.00 0.00 C ATOM 434 O LYS A 29 -11.243 1.851 2.130 1.00 0.00 O ATOM 435 CB LYS A 29 -10.843 1.353 5.581 1.00 0.00 C ATOM 436 CG LYS A 29 -11.625 1.161 6.882 1.00 0.00 C ATOM 437 CD LYS A 29 -12.606 2.321 7.064 1.00 0.00 C ATOM 438 CE LYS A 29 -14.018 1.861 6.697 1.00 0.00 C ATOM 439 NZ LYS A 29 -14.857 1.805 7.926 1.00 0.00 N ATOM 0 H LYS A 29 -10.931 -0.544 3.707 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.803 1.577 4.706 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.074 0.586 5.490 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.333 2.317 5.590 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.165 0.215 6.858 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.939 1.115 7.728 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.583 2.671 8.096 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.312 3.162 6.436 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.459 2.547 5.974 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.981 0.880 6.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.817 1.492 7.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.439 1.134 8.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.902 2.750 8.359 1.00 0.00 H new ATOM 453 N GLY A 30 -11.006 3.434 3.635 1.00 0.00 N ATOM 454 CA GLY A 30 -10.529 4.411 2.616 1.00 0.00 C ATOM 455 C GLY A 30 -9.051 4.711 2.861 1.00 0.00 C ATOM 456 O GLY A 30 -8.591 5.821 2.680 1.00 0.00 O ATOM 0 H GLY A 30 -11.056 3.794 4.588 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.669 4.007 1.614 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -11.113 5.329 2.674 1.00 0.00 H new ATOM 460 N ILE A 31 -8.307 3.726 3.280 1.00 0.00 N ATOM 461 CA ILE A 31 -6.855 3.937 3.551 1.00 0.00 C ATOM 462 C ILE A 31 -6.140 4.432 2.285 1.00 0.00 C ATOM 463 O ILE A 31 -5.004 4.854 2.337 1.00 0.00 O ATOM 464 CB ILE A 31 -6.224 2.619 4.011 1.00 0.00 C ATOM 465 CG1 ILE A 31 -4.861 2.903 4.646 1.00 0.00 C ATOM 466 CG2 ILE A 31 -6.038 1.688 2.812 1.00 0.00 C ATOM 467 CD1 ILE A 31 -4.598 1.889 5.759 1.00 0.00 C ATOM 0 H ILE A 31 -8.643 2.778 3.448 1.00 0.00 H new ATOM 0 HA ILE A 31 -6.749 4.689 4.332 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.879 2.142 4.741 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.077 2.843 3.892 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.839 3.916 5.049 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.589 0.752 3.144 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.007 1.484 2.356 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.385 2.164 2.080 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.627 2.090 6.212 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.377 1.971 6.517 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.602 0.882 5.342 1.00 0.00 H new ATOM 479 N VAL A 32 -6.784 4.383 1.151 1.00 0.00 N ATOM 480 CA VAL A 32 -6.116 4.853 -0.095 1.00 0.00 C ATOM 481 C VAL A 32 -6.206 6.377 -0.183 1.00 0.00 C ATOM 482 O VAL A 32 -5.593 6.997 -1.028 1.00 0.00 O ATOM 483 CB VAL A 32 -6.806 4.236 -1.311 1.00 0.00 C ATOM 484 CG1 VAL A 32 -6.179 4.795 -2.589 1.00 0.00 C ATOM 485 CG2 VAL A 32 -6.624 2.719 -1.277 1.00 0.00 C ATOM 0 H VAL A 32 -7.737 4.040 1.034 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.069 4.550 -0.077 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.869 4.478 -1.292 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.670 4.356 -3.457 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -6.302 5.878 -2.611 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -5.117 4.550 -2.610 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.115 2.274 -2.143 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -5.561 2.479 -1.300 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.066 2.320 -0.364 1.00 0.00 H new ATOM 495 N GLU A 33 -6.968 6.986 0.682 1.00 0.00 N ATOM 496 CA GLU A 33 -7.095 8.468 0.640 1.00 0.00 C ATOM 497 C GLU A 33 -5.871 9.109 1.298 1.00 0.00 C ATOM 498 O GLU A 33 -5.763 10.316 1.380 1.00 0.00 O ATOM 499 CB GLU A 33 -8.358 8.899 1.389 1.00 0.00 C ATOM 500 CG GLU A 33 -8.703 10.343 1.017 1.00 0.00 C ATOM 501 CD GLU A 33 -10.217 10.542 1.096 1.00 0.00 C ATOM 502 OE1 GLU A 33 -10.882 10.283 0.105 1.00 0.00 O ATOM 503 OE2 GLU A 33 -10.687 10.947 2.146 1.00 0.00 O ATOM 0 H GLU A 33 -7.507 6.523 1.414 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.161 8.792 -0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.187 8.239 1.136 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.202 8.816 2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.199 11.034 1.692 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.348 10.565 0.011 1.00 0.00 H new ATOM 510 N GLN A 34 -4.946 8.315 1.767 1.00 0.00 N ATOM 511 CA GLN A 34 -3.736 8.899 2.414 1.00 0.00 C ATOM 512 C GLN A 34 -2.509 8.655 1.536 1.00 0.00 C ATOM 513 O GLN A 34 -1.526 9.363 1.620 1.00 0.00 O ATOM 514 CB GLN A 34 -3.525 8.264 3.794 1.00 0.00 C ATOM 515 CG GLN A 34 -3.106 6.799 3.637 1.00 0.00 C ATOM 516 CD GLN A 34 -2.299 6.365 4.862 1.00 0.00 C ATOM 517 OE1 GLN A 34 -1.116 6.108 4.766 1.00 0.00 O ATOM 518 NE2 GLN A 34 -2.895 6.272 6.020 1.00 0.00 N ATOM 0 H GLN A 34 -4.975 7.296 1.731 1.00 0.00 H new ATOM 0 HA GLN A 34 -3.879 9.973 2.535 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -2.760 8.813 4.343 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.444 8.328 4.377 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.987 6.167 3.527 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.510 6.675 2.733 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.889 6.488 6.101 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.367 5.984 6.844 1.00 0.00 H new ATOM 527 N CYS A 35 -2.554 7.662 0.691 1.00 0.00 N ATOM 528 CA CYS A 35 -1.382 7.389 -0.188 1.00 0.00 C ATOM 529 C CYS A 35 -1.710 7.812 -1.621 1.00 0.00 C ATOM 530 O CYS A 35 -1.025 7.451 -2.557 1.00 0.00 O ATOM 531 CB CYS A 35 -1.047 5.897 -0.156 1.00 0.00 C ATOM 532 SG CYS A 35 -0.036 5.543 1.304 1.00 0.00 S ATOM 0 H CYS A 35 -3.347 7.031 0.571 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.523 7.956 0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.963 5.307 -0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.511 5.613 -1.062 1.00 0.00 H new ATOM 537 N CYS A 36 -2.747 8.582 -1.800 1.00 0.00 N ATOM 538 CA CYS A 36 -3.111 9.034 -3.171 1.00 0.00 C ATOM 539 C CYS A 36 -2.788 10.522 -3.310 1.00 0.00 C ATOM 540 O CYS A 36 -2.555 11.019 -4.394 1.00 0.00 O ATOM 541 CB CYS A 36 -4.608 8.810 -3.404 1.00 0.00 C ATOM 542 SG CYS A 36 -5.084 9.521 -4.999 1.00 0.00 S ATOM 0 H CYS A 36 -3.358 8.918 -1.056 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.544 8.465 -3.908 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.834 7.744 -3.387 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.185 9.271 -2.602 1.00 0.00 H new ATOM 547 N THR A 37 -2.765 11.235 -2.216 1.00 0.00 N ATOM 548 CA THR A 37 -2.449 12.690 -2.277 1.00 0.00 C ATOM 549 C THR A 37 -0.952 12.889 -2.030 1.00 0.00 C ATOM 550 O THR A 37 -0.372 13.882 -2.424 1.00 0.00 O ATOM 551 CB THR A 37 -3.248 13.431 -1.200 1.00 0.00 C ATOM 552 OG1 THR A 37 -2.697 14.728 -1.013 1.00 0.00 O ATOM 553 CG2 THR A 37 -3.184 12.652 0.115 1.00 0.00 C ATOM 0 H THR A 37 -2.952 10.871 -1.282 1.00 0.00 H new ATOM 0 HA THR A 37 -2.714 13.083 -3.258 1.00 0.00 H new ATOM 0 HB THR A 37 -4.288 13.519 -1.515 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.208 15.204 -0.325 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.753 13.181 0.879 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.608 11.658 -0.030 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.146 12.561 0.434 1.00 0.00 H new ATOM 561 N SER A 38 -0.323 11.947 -1.383 1.00 0.00 N ATOM 562 CA SER A 38 1.136 12.070 -1.110 1.00 0.00 C ATOM 563 C SER A 38 1.822 10.744 -1.450 1.00 0.00 C ATOM 564 O SER A 38 1.422 10.047 -2.363 1.00 0.00 O ATOM 565 CB SER A 38 1.349 12.397 0.368 1.00 0.00 C ATOM 566 OG SER A 38 2.742 12.392 0.656 1.00 0.00 O ATOM 0 H SER A 38 -0.759 11.095 -1.031 1.00 0.00 H new ATOM 0 HA SER A 38 1.562 12.867 -1.719 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.921 13.372 0.602 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.835 11.666 0.992 1.00 0.00 H new ATOM 0 HG SER A 38 2.912 11.826 1.437 1.00 0.00 H new ATOM 572 N ILE A 39 2.845 10.383 -0.726 1.00 0.00 N ATOM 573 CA ILE A 39 3.541 9.098 -1.019 1.00 0.00 C ATOM 574 C ILE A 39 3.061 8.028 -0.037 1.00 0.00 C ATOM 575 O ILE A 39 2.249 8.287 0.831 1.00 0.00 O ATOM 576 CB ILE A 39 5.055 9.276 -0.876 1.00 0.00 C ATOM 577 CG1 ILE A 39 5.432 10.733 -1.159 1.00 0.00 C ATOM 578 CG2 ILE A 39 5.767 8.367 -1.880 1.00 0.00 C ATOM 579 CD1 ILE A 39 4.966 11.114 -2.565 1.00 0.00 C ATOM 0 H ILE A 39 3.228 10.919 0.053 1.00 0.00 H new ATOM 0 HA ILE A 39 3.313 8.792 -2.040 1.00 0.00 H new ATOM 0 HB ILE A 39 5.356 9.014 0.138 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.971 11.389 -0.421 1.00 0.00 H new ATOM 0 HG13 ILE A 39 6.511 10.864 -1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 39 6.845 8.491 -1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 39 5.501 7.328 -1.683 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.462 8.633 -2.892 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.233 12.151 -2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.448 10.465 -3.296 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.884 10.998 -2.634 1.00 0.00 H new ATOM 591 N CYS A 40 3.550 6.824 -0.167 1.00 0.00 N ATOM 592 CA CYS A 40 3.115 5.740 0.756 1.00 0.00 C ATOM 593 C CYS A 40 4.316 5.229 1.556 1.00 0.00 C ATOM 594 O CYS A 40 5.249 5.959 1.827 1.00 0.00 O ATOM 595 CB CYS A 40 2.515 4.591 -0.061 1.00 0.00 C ATOM 596 SG CYS A 40 1.057 3.922 0.786 1.00 0.00 S ATOM 0 H CYS A 40 4.232 6.546 -0.873 1.00 0.00 H new ATOM 0 HA CYS A 40 2.366 6.129 1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.238 4.946 -1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.258 3.805 -0.199 1.00 0.00 H new ATOM 601 N SER A 41 4.296 3.983 1.939 1.00 0.00 N ATOM 602 CA SER A 41 5.427 3.419 2.720 1.00 0.00 C ATOM 603 C SER A 41 5.381 1.895 2.627 1.00 0.00 C ATOM 604 O SER A 41 4.678 1.241 3.373 1.00 0.00 O ATOM 605 CB SER A 41 5.302 3.848 4.183 1.00 0.00 C ATOM 606 OG SER A 41 4.034 3.447 4.685 1.00 0.00 O ATOM 0 H SER A 41 3.539 3.329 1.742 1.00 0.00 H new ATOM 0 HA SER A 41 6.373 3.785 2.320 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.099 3.398 4.775 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.414 4.929 4.268 1.00 0.00 H new ATOM 0 HG SER A 41 3.715 2.668 4.183 1.00 0.00 H new ATOM 612 N LEU A 42 6.117 1.326 1.713 1.00 0.00 N ATOM 613 CA LEU A 42 6.112 -0.161 1.561 1.00 0.00 C ATOM 614 C LEU A 42 6.103 -0.833 2.939 1.00 0.00 C ATOM 615 O LEU A 42 5.646 -1.950 3.082 1.00 0.00 O ATOM 616 CB LEU A 42 7.322 -0.611 0.711 1.00 0.00 C ATOM 617 CG LEU A 42 8.553 -0.963 1.570 1.00 0.00 C ATOM 618 CD1 LEU A 42 8.832 0.141 2.591 1.00 0.00 C ATOM 619 CD2 LEU A 42 8.328 -2.296 2.292 1.00 0.00 C ATOM 0 H LEU A 42 6.724 1.825 1.062 1.00 0.00 H new ATOM 0 HA LEU A 42 5.207 -0.469 1.038 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.040 -1.479 0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.586 0.183 0.013 1.00 0.00 H new ATOM 0 HG LEU A 42 9.417 -1.054 0.911 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.704 -0.127 3.187 1.00 0.00 H new ATOM 0 HD12 LEU A 42 9.023 1.079 2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.968 0.259 3.245 1.00 0.00 H new ATOM 0 HD21 LEU A 42 9.203 -2.535 2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.453 -2.217 2.937 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.167 -3.085 1.557 1.00 0.00 H new ATOM 631 N TYR A 43 6.580 -0.170 3.957 1.00 0.00 N ATOM 632 CA TYR A 43 6.565 -0.789 5.309 1.00 0.00 C ATOM 633 C TYR A 43 5.107 -1.000 5.729 1.00 0.00 C ATOM 634 O TYR A 43 4.739 -2.044 6.231 1.00 0.00 O ATOM 635 CB TYR A 43 7.261 0.139 6.306 1.00 0.00 C ATOM 636 CG TYR A 43 8.340 -0.624 7.041 1.00 0.00 C ATOM 637 CD1 TYR A 43 9.486 -1.053 6.359 1.00 0.00 C ATOM 638 CD2 TYR A 43 8.193 -0.901 8.407 1.00 0.00 C ATOM 639 CE1 TYR A 43 10.485 -1.759 7.042 1.00 0.00 C ATOM 640 CE2 TYR A 43 9.192 -1.606 9.089 1.00 0.00 C ATOM 641 CZ TYR A 43 10.338 -2.035 8.408 1.00 0.00 C ATOM 642 OH TYR A 43 11.322 -2.730 9.082 1.00 0.00 O ATOM 0 H TYR A 43 6.977 0.768 3.910 1.00 0.00 H new ATOM 0 HA TYR A 43 7.090 -1.744 5.291 1.00 0.00 H new ATOM 0 HB2 TYR A 43 7.696 0.991 5.783 1.00 0.00 H new ATOM 0 HB3 TYR A 43 6.535 0.537 7.015 1.00 0.00 H new ATOM 0 HD1 TYR A 43 9.599 -0.839 5.306 1.00 0.00 H new ATOM 0 HD2 TYR A 43 7.310 -0.571 8.933 1.00 0.00 H new ATOM 0 HE1 TYR A 43 11.368 -2.090 6.516 1.00 0.00 H new ATOM 0 HE2 TYR A 43 9.079 -1.819 10.142 1.00 0.00 H new ATOM 0 HH TYR A 43 11.063 -2.835 10.021 1.00 0.00 H new ATOM 652 N GLN A 44 4.272 -0.018 5.513 1.00 0.00 N ATOM 653 CA GLN A 44 2.835 -0.163 5.886 1.00 0.00 C ATOM 654 C GLN A 44 2.155 -1.104 4.889 1.00 0.00 C ATOM 655 O GLN A 44 1.459 -2.025 5.264 1.00 0.00 O ATOM 656 CB GLN A 44 2.152 1.205 5.844 1.00 0.00 C ATOM 657 CG GLN A 44 1.414 1.449 7.162 1.00 0.00 C ATOM 658 CD GLN A 44 2.173 2.490 7.987 1.00 0.00 C ATOM 659 OE1 GLN A 44 2.387 2.308 9.169 1.00 0.00 O ATOM 660 NE2 GLN A 44 2.592 3.581 7.408 1.00 0.00 N ATOM 0 H GLN A 44 4.523 0.878 5.095 1.00 0.00 H new ATOM 0 HA GLN A 44 2.756 -0.571 6.894 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.892 1.988 5.679 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.452 1.248 5.010 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.400 1.795 6.964 1.00 0.00 H new ATOM 0 HG3 GLN A 44 1.329 0.517 7.721 1.00 0.00 H new ATOM 0 HE21 GLN A 44 2.412 3.733 6.416 1.00 0.00 H new ATOM 0 HE22 GLN A 44 3.100 4.282 7.948 1.00 0.00 H new ATOM 669 N LEU A 45 2.361 -0.885 3.617 1.00 0.00 N ATOM 670 CA LEU A 45 1.734 -1.776 2.602 1.00 0.00 C ATOM 671 C LEU A 45 2.170 -3.214 2.881 1.00 0.00 C ATOM 672 O LEU A 45 1.521 -4.162 2.486 1.00 0.00 O ATOM 673 CB LEU A 45 2.193 -1.360 1.202 1.00 0.00 C ATOM 674 CG LEU A 45 1.767 0.084 0.936 1.00 0.00 C ATOM 675 CD1 LEU A 45 2.272 0.524 -0.440 1.00 0.00 C ATOM 676 CD2 LEU A 45 0.240 0.175 0.972 1.00 0.00 C ATOM 0 H LEU A 45 2.934 -0.130 3.240 1.00 0.00 H new ATOM 0 HA LEU A 45 0.648 -1.700 2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.276 -1.452 1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.759 -2.023 0.453 1.00 0.00 H new ATOM 0 HG LEU A 45 2.191 0.735 1.700 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.967 1.554 -0.627 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.360 0.457 -0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.849 -0.125 -1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.068 1.203 0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.181 -0.477 0.207 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.120 -0.137 1.952 1.00 0.00 H new ATOM 688 N GLU A 46 3.266 -3.377 3.570 1.00 0.00 N ATOM 689 CA GLU A 46 3.756 -4.745 3.893 1.00 0.00 C ATOM 690 C GLU A 46 2.844 -5.376 4.947 1.00 0.00 C ATOM 691 O GLU A 46 2.990 -6.531 5.297 1.00 0.00 O ATOM 692 CB GLU A 46 5.183 -4.651 4.441 1.00 0.00 C ATOM 693 CG GLU A 46 6.185 -4.767 3.291 1.00 0.00 C ATOM 694 CD GLU A 46 6.896 -6.119 3.365 1.00 0.00 C ATOM 695 OE1 GLU A 46 7.676 -6.305 4.284 1.00 0.00 O ATOM 696 OE2 GLU A 46 6.651 -6.943 2.500 1.00 0.00 O ATOM 0 H GLU A 46 3.846 -2.616 3.925 1.00 0.00 H new ATOM 0 HA GLU A 46 3.749 -5.361 2.994 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.321 -3.704 4.962 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.356 -5.444 5.169 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.670 -4.667 2.335 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.913 -3.958 3.347 1.00 0.00 H new ATOM 703 N ASN A 47 1.905 -4.627 5.459 1.00 0.00 N ATOM 704 CA ASN A 47 0.989 -5.185 6.493 1.00 0.00 C ATOM 705 C ASN A 47 -0.446 -5.199 5.960 1.00 0.00 C ATOM 706 O ASN A 47 -1.390 -5.385 6.701 1.00 0.00 O ATOM 707 CB ASN A 47 1.060 -4.318 7.753 1.00 0.00 C ATOM 708 CG ASN A 47 2.281 -4.726 8.580 1.00 0.00 C ATOM 709 OD1 ASN A 47 3.002 -5.632 8.210 1.00 0.00 O ATOM 710 ND2 ASN A 47 2.548 -4.093 9.690 1.00 0.00 N ATOM 0 H ASN A 47 1.733 -3.654 5.206 1.00 0.00 H new ATOM 0 HA ASN A 47 1.291 -6.204 6.733 1.00 0.00 H new ATOM 0 HB2 ASN A 47 1.127 -3.265 7.480 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.151 -4.438 8.342 1.00 0.00 H new ATOM 0 HD21 ASN A 47 3.361 -4.359 10.246 1.00 0.00 H new ATOM 0 HD22 ASN A 47 1.944 -3.333 10.001 1.00 0.00 H new ATOM 717 N TYR A 48 -0.619 -5.011 4.679 1.00 0.00 N ATOM 718 CA TYR A 48 -1.993 -5.023 4.103 1.00 0.00 C ATOM 719 C TYR A 48 -2.209 -6.334 3.347 1.00 0.00 C ATOM 720 O TYR A 48 -3.167 -6.493 2.616 1.00 0.00 O ATOM 721 CB TYR A 48 -2.154 -3.842 3.140 1.00 0.00 C ATOM 722 CG TYR A 48 -2.045 -2.534 3.896 1.00 0.00 C ATOM 723 CD1 TYR A 48 -1.992 -2.524 5.298 1.00 0.00 C ATOM 724 CD2 TYR A 48 -1.997 -1.326 3.187 1.00 0.00 C ATOM 725 CE1 TYR A 48 -1.890 -1.310 5.987 1.00 0.00 C ATOM 726 CE2 TYR A 48 -1.895 -0.110 3.878 1.00 0.00 C ATOM 727 CZ TYR A 48 -1.841 -0.102 5.278 1.00 0.00 C ATOM 728 OH TYR A 48 -1.739 1.094 5.960 1.00 0.00 O ATOM 0 H TYR A 48 0.132 -4.850 4.008 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.728 -4.937 4.904 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.389 -3.888 2.365 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -3.120 -3.901 2.638 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.030 -3.454 5.846 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.039 -1.332 2.108 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -1.849 -1.304 7.066 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -1.858 0.820 3.331 1.00 0.00 H new ATOM 0 HH TYR A 48 -1.732 1.836 5.320 1.00 0.00 H new ATOM 738 N CYS A 49 -1.321 -7.276 3.517 1.00 0.00 N ATOM 739 CA CYS A 49 -1.464 -8.579 2.812 1.00 0.00 C ATOM 740 C CYS A 49 -1.177 -9.717 3.794 1.00 0.00 C ATOM 741 O CYS A 49 -0.888 -9.490 4.952 1.00 0.00 O ATOM 742 CB CYS A 49 -0.466 -8.638 1.654 1.00 0.00 C ATOM 743 SG CYS A 49 1.167 -8.126 2.243 1.00 0.00 S ATOM 0 H CYS A 49 -0.500 -7.197 4.117 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.478 -8.680 2.424 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.419 -9.650 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.793 -7.987 0.843 1.00 0.00 H new ATOM 748 N ASN A 50 -1.252 -10.939 3.343 1.00 0.00 N ATOM 749 CA ASN A 50 -0.979 -12.085 4.256 1.00 0.00 C ATOM 750 C ASN A 50 -1.002 -13.392 3.462 1.00 0.00 C ATOM 751 O ASN A 50 -1.405 -13.358 2.311 1.00 0.00 O ATOM 752 CB ASN A 50 -2.050 -12.136 5.347 1.00 0.00 C ATOM 753 CG ASN A 50 -1.568 -13.030 6.491 1.00 0.00 C ATOM 754 OD1 ASN A 50 -1.190 -12.544 7.539 1.00 0.00 O ATOM 755 ND2 ASN A 50 -1.565 -14.324 6.333 1.00 0.00 N ATOM 756 OXT ASN A 50 -0.615 -14.408 4.019 1.00 0.00 O ATOM 0 H ASN A 50 -1.490 -11.193 2.384 1.00 0.00 H new ATOM 0 HA ASN A 50 0.002 -11.955 4.713 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.255 -11.132 5.717 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -2.984 -12.522 4.938 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.245 -14.929 7.089 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -1.882 -14.731 5.453 1.00 0.00 H new