USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 340 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 5 GLN :FLIP amide:sc= -0.148 F(o=-0.88,f=-0.15) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.106 USER MOD Single : A 9 SER OG : rot -53:sc= 0.167! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -1.02 F(o=-3.6!,f=-1) USER MOD Single : A 18 ASN :FLIP amide:sc= -3.09 F(o=-6!,f=-3.1) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -5.21! C(o=-5.2!,f=-14!) USER MOD Single : B 24 ASN : amide:sc= 0.17 K(o=0.17,f=-1.2!) USER MOD Single : B 25 GLN : amide:sc= -0.398 X(o=-0.4,f=0) USER MOD Single : B 26 HIS :FLIP no HD1:sc= -5.86! C(o=-7.1!,f=-5.9!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 45 TYR OH : rot 180:sc= -0.881 USER MOD Single : B 47 TYR OH : rot 180:sc= -0.912 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.377 3.262 0.353 1.00 0.00 N ATOM 11 CA ILE A 2 -4.936 3.346 -0.017 1.00 0.00 C ATOM 12 C ILE A 2 -4.744 4.427 -1.079 1.00 0.00 C ATOM 13 O ILE A 2 -3.766 5.148 -1.079 1.00 0.00 O ATOM 14 CB ILE A 2 -4.472 1.994 -0.569 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.975 2.069 -0.903 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.263 1.652 -1.835 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.389 0.662 -1.130 1.00 0.00 C ATOM 0 HA ILE A 2 -4.348 3.598 0.865 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.642 1.220 0.179 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.828 2.677 -1.796 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.442 2.562 -0.090 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.929 0.690 -2.224 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.325 1.599 -1.597 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.098 2.424 -2.587 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.328 0.743 -1.365 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.516 0.065 -0.227 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.908 0.181 -1.959 1.00 0.00 H new ATOM 29 N VAL A 3 -5.671 4.542 -1.984 1.00 0.00 N ATOM 30 CA VAL A 3 -5.557 5.567 -3.048 1.00 0.00 C ATOM 31 C VAL A 3 -5.263 6.926 -2.424 1.00 0.00 C ATOM 32 O VAL A 3 -4.478 7.701 -2.930 1.00 0.00 O ATOM 33 CB VAL A 3 -6.885 5.638 -3.794 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.695 6.426 -5.080 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.361 4.223 -4.120 1.00 0.00 C ATOM 0 H VAL A 3 -6.510 3.963 -2.031 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.749 5.303 -3.731 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.631 6.133 -3.173 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.642 6.480 -5.617 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.355 7.434 -4.842 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.951 5.930 -5.704 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.310 4.272 -4.653 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.620 3.724 -4.744 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.493 3.661 -3.195 1.00 0.00 H new ATOM 45 N GLU A 4 -5.900 7.220 -1.332 1.00 0.00 N ATOM 46 CA GLU A 4 -5.677 8.534 -0.672 1.00 0.00 C ATOM 47 C GLU A 4 -4.327 8.528 0.051 1.00 0.00 C ATOM 48 O GLU A 4 -3.774 9.562 0.365 1.00 0.00 O ATOM 49 CB GLU A 4 -6.805 8.798 0.330 1.00 0.00 C ATOM 50 CG GLU A 4 -8.142 8.356 -0.277 1.00 0.00 C ATOM 51 CD GLU A 4 -9.297 8.979 0.511 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.640 10.113 0.223 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.818 8.310 1.388 1.00 0.00 O ATOM 0 H GLU A 4 -6.568 6.607 -0.865 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.672 9.322 -1.425 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.617 8.256 1.257 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.841 9.858 0.583 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.196 8.660 -1.322 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.220 7.269 -0.257 1.00 0.00 H new ATOM 60 N GLN A 5 -3.797 7.370 0.329 1.00 0.00 N ATOM 61 CA GLN A 5 -2.489 7.294 1.044 1.00 0.00 C ATOM 62 C GLN A 5 -1.335 7.308 0.036 1.00 0.00 C ATOM 63 O GLN A 5 -0.313 7.926 0.258 1.00 0.00 O ATOM 64 CB GLN A 5 -2.428 5.987 1.847 1.00 0.00 C ATOM 65 CG GLN A 5 -3.641 5.873 2.801 1.00 0.00 C ATOM 66 CD GLN A 5 -3.291 6.427 4.179 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.140 6.135 4.692 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -4.074 7.129 4.789 1.00 0.00 N flip ATOM 0 H GLN A 5 -4.213 6.469 0.092 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.398 8.152 1.710 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.414 5.136 1.166 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.503 5.950 2.422 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.489 6.419 2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.946 4.830 2.888 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.980 7.356 4.380 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.825 7.491 5.710 1.00 0.00 H new ATOM 77 N CYS A 6 -1.476 6.602 -1.056 1.00 0.00 N ATOM 78 CA CYS A 6 -0.378 6.538 -2.062 1.00 0.00 C ATOM 79 C CYS A 6 -0.519 7.634 -3.129 1.00 0.00 C ATOM 80 O CYS A 6 0.464 8.090 -3.678 1.00 0.00 O ATOM 81 CB CYS A 6 -0.441 5.179 -2.750 1.00 0.00 C ATOM 82 SG CYS A 6 0.077 3.869 -1.612 1.00 0.00 S ATOM 0 H CYS A 6 -2.310 6.065 -1.294 1.00 0.00 H new ATOM 0 HA CYS A 6 0.572 6.685 -1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.456 4.987 -3.097 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.202 5.180 -3.630 1.00 0.00 H new ATOM 87 N CYS A 7 -1.716 8.053 -3.449 1.00 0.00 N ATOM 88 CA CYS A 7 -1.879 9.106 -4.507 1.00 0.00 C ATOM 89 C CYS A 7 -1.920 10.497 -3.876 1.00 0.00 C ATOM 90 O CYS A 7 -1.028 11.300 -4.071 1.00 0.00 O ATOM 91 CB CYS A 7 -3.176 8.852 -5.284 1.00 0.00 C ATOM 92 SG CYS A 7 -3.157 9.760 -6.861 1.00 0.00 S ATOM 0 H CYS A 7 -2.583 7.718 -3.030 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.028 9.058 -5.187 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.292 7.785 -5.473 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.033 9.165 -4.687 1.00 0.00 H new ATOM 97 N THR A 8 -2.937 10.796 -3.122 1.00 0.00 N ATOM 98 CA THR A 8 -3.013 12.132 -2.490 1.00 0.00 C ATOM 99 C THR A 8 -1.767 12.338 -1.648 1.00 0.00 C ATOM 100 O THR A 8 -1.506 13.411 -1.141 1.00 0.00 O ATOM 101 CB THR A 8 -4.239 12.182 -1.581 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.353 11.606 -2.250 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.544 13.628 -1.229 1.00 0.00 C ATOM 0 H THR A 8 -3.717 10.171 -2.918 1.00 0.00 H new ATOM 0 HA THR A 8 -3.086 12.907 -3.253 1.00 0.00 H new ATOM 0 HB THR A 8 -4.040 11.620 -0.668 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.138 11.637 -1.665 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.419 13.668 -0.580 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.689 14.065 -0.713 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.743 14.190 -2.141 1.00 0.00 H new ATOM 111 N SER A 9 -1.014 11.299 -1.469 1.00 0.00 N ATOM 112 CA SER A 9 0.195 11.403 -0.629 1.00 0.00 C ATOM 113 C SER A 9 1.108 10.207 -0.914 1.00 0.00 C ATOM 114 O SER A 9 0.766 9.330 -1.674 1.00 0.00 O ATOM 115 CB SER A 9 -0.259 11.390 0.828 1.00 0.00 C ATOM 116 OG SER A 9 -1.473 12.121 0.943 1.00 0.00 O ATOM 0 H SER A 9 -1.186 10.378 -1.871 1.00 0.00 H new ATOM 0 HA SER A 9 0.749 12.318 -0.841 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.404 10.364 1.168 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.508 11.831 1.465 1.00 0.00 H new ATOM 0 HG SER A 9 -1.356 13.012 0.553 1.00 0.00 H new ATOM 122 N ILE A 10 2.264 10.160 -0.310 1.00 0.00 N ATOM 123 CA ILE A 10 3.192 9.011 -0.549 1.00 0.00 C ATOM 124 C ILE A 10 3.018 7.992 0.576 1.00 0.00 C ATOM 125 O ILE A 10 2.930 8.343 1.736 1.00 0.00 O ATOM 126 CB ILE A 10 4.630 9.527 -0.575 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.761 10.585 -1.664 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.594 8.380 -0.883 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.078 11.335 -1.489 1.00 0.00 C ATOM 0 H ILE A 10 2.609 10.867 0.340 1.00 0.00 H new ATOM 0 HA ILE A 10 2.967 8.535 -1.503 1.00 0.00 H new ATOM 0 HB ILE A 10 4.874 9.953 0.398 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.725 10.116 -2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.924 11.281 -1.612 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.616 8.758 -0.899 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.503 7.612 -0.115 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.350 7.951 -1.855 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.172 12.092 -2.268 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.095 11.816 -0.511 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.909 10.633 -1.563 1.00 0.00 H new ATOM 141 N CYS A 11 2.950 6.731 0.237 1.00 0.00 N ATOM 142 CA CYS A 11 2.758 5.670 1.277 1.00 0.00 C ATOM 143 C CYS A 11 4.082 4.954 1.555 1.00 0.00 C ATOM 144 O CYS A 11 4.985 4.947 0.742 1.00 0.00 O ATOM 145 CB CYS A 11 1.727 4.649 0.772 1.00 0.00 C ATOM 146 SG CYS A 11 1.925 4.412 -1.009 1.00 0.00 S ATOM 0 H CYS A 11 3.019 6.386 -0.720 1.00 0.00 H new ATOM 0 HA CYS A 11 2.405 6.134 2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.857 3.700 1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.718 4.998 0.992 1.00 0.00 H new ATOM 151 N SER A 12 4.187 4.334 2.702 1.00 0.00 N ATOM 152 CA SER A 12 5.429 3.588 3.057 1.00 0.00 C ATOM 153 C SER A 12 5.192 2.100 2.812 1.00 0.00 C ATOM 154 O SER A 12 4.096 1.602 2.975 1.00 0.00 O ATOM 155 CB SER A 12 5.758 3.811 4.533 1.00 0.00 C ATOM 156 OG SER A 12 6.222 5.143 4.716 1.00 0.00 O ATOM 0 H SER A 12 3.457 4.313 3.414 1.00 0.00 H new ATOM 0 HA SER A 12 6.260 3.942 2.447 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.873 3.635 5.145 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.518 3.101 4.859 1.00 0.00 H new ATOM 0 HG SER A 12 6.432 5.289 5.662 1.00 0.00 H new ATOM 162 N LEU A 13 6.209 1.391 2.412 1.00 0.00 N ATOM 163 CA LEU A 13 6.062 -0.063 2.143 1.00 0.00 C ATOM 164 C LEU A 13 5.232 -0.725 3.249 1.00 0.00 C ATOM 165 O LEU A 13 4.485 -1.644 3.005 1.00 0.00 O ATOM 166 CB LEU A 13 7.472 -0.685 2.093 1.00 0.00 C ATOM 167 CG LEU A 13 7.548 -1.806 1.044 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.313 -1.239 -0.374 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.933 -2.458 1.127 1.00 0.00 C ATOM 0 H LEU A 13 7.146 1.763 2.259 1.00 0.00 H new ATOM 0 HA LEU A 13 5.548 -0.219 1.195 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.205 0.087 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.732 -1.083 3.074 1.00 0.00 H new ATOM 0 HG LEU A 13 6.773 -2.546 1.244 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.371 -2.047 -1.103 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.327 -0.776 -0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.075 -0.493 -0.598 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.004 -3.257 0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.700 -1.710 0.927 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.081 -2.872 2.124 1.00 0.00 H new ATOM 181 N TYR A 14 5.352 -0.271 4.462 1.00 0.00 N ATOM 182 CA TYR A 14 4.556 -0.907 5.550 1.00 0.00 C ATOM 183 C TYR A 14 3.067 -0.691 5.260 1.00 0.00 C ATOM 184 O TYR A 14 2.241 -1.538 5.535 1.00 0.00 O ATOM 185 CB TYR A 14 4.968 -0.304 6.918 1.00 0.00 C ATOM 186 CG TYR A 14 3.866 0.556 7.505 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.996 1.942 7.520 1.00 0.00 C ATOM 188 CD2 TYR A 14 2.725 -0.045 8.038 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.986 2.737 8.074 1.00 0.00 C ATOM 190 CE2 TYR A 14 1.711 0.743 8.590 1.00 0.00 C ATOM 191 CZ TYR A 14 1.841 2.137 8.611 1.00 0.00 C ATOM 192 OH TYR A 14 0.843 2.916 9.158 1.00 0.00 O ATOM 0 H TYR A 14 5.956 0.500 4.747 1.00 0.00 H new ATOM 0 HA TYR A 14 4.749 -1.979 5.591 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.211 -1.108 7.612 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.871 0.295 6.795 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.878 2.405 7.103 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.625 -1.120 8.024 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.090 3.812 8.087 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.827 0.277 9.000 1.00 0.00 H new ATOM 0 HH TYR A 14 0.120 2.340 9.484 1.00 0.00 H new ATOM 202 N GLN A 15 2.725 0.435 4.704 1.00 0.00 N ATOM 203 CA GLN A 15 1.301 0.700 4.395 1.00 0.00 C ATOM 204 C GLN A 15 0.935 -0.073 3.133 1.00 0.00 C ATOM 205 O GLN A 15 -0.193 -0.465 2.939 1.00 0.00 O ATOM 206 CB GLN A 15 1.089 2.193 4.145 1.00 0.00 C ATOM 207 CG GLN A 15 1.705 3.011 5.278 1.00 0.00 C ATOM 208 CD GLN A 15 1.625 4.494 4.922 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.080 4.845 3.790 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 2.063 5.339 5.677 1.00 0.00 N flip ATOM 0 H GLN A 15 3.372 1.182 4.451 1.00 0.00 H new ATOM 0 HA GLN A 15 0.677 0.389 5.233 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.540 2.478 3.194 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.023 2.409 4.069 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.176 2.819 6.211 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.743 2.717 5.433 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.489 5.061 6.561 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.005 6.326 5.426 1.00 0.00 H new ATOM 219 N LEU A 16 1.889 -0.285 2.268 1.00 0.00 N ATOM 220 CA LEU A 16 1.618 -1.028 1.015 1.00 0.00 C ATOM 221 C LEU A 16 1.532 -2.523 1.329 1.00 0.00 C ATOM 222 O LEU A 16 0.603 -3.199 0.936 1.00 0.00 O ATOM 223 CB LEU A 16 2.774 -0.747 0.033 1.00 0.00 C ATOM 224 CG LEU A 16 2.280 -0.716 -1.423 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.215 0.381 -1.609 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.471 -0.463 -2.372 1.00 0.00 C ATOM 0 H LEU A 16 2.853 0.030 2.381 1.00 0.00 H new ATOM 0 HA LEU A 16 0.675 -0.712 0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.240 0.207 0.281 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.541 -1.514 0.142 1.00 0.00 H new ATOM 0 HG LEU A 16 1.828 -1.679 -1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.877 0.388 -2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.368 0.181 -0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.645 1.351 -1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.117 -0.442 -3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.934 0.493 -2.128 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.204 -1.261 -2.257 1.00 0.00 H new ATOM 238 N GLU A 17 2.491 -3.037 2.044 1.00 0.00 N ATOM 239 CA GLU A 17 2.456 -4.484 2.393 1.00 0.00 C ATOM 240 C GLU A 17 1.215 -4.736 3.242 1.00 0.00 C ATOM 241 O GLU A 17 0.707 -5.836 3.334 1.00 0.00 O ATOM 242 CB GLU A 17 3.700 -4.847 3.213 1.00 0.00 C ATOM 243 CG GLU A 17 4.970 -4.522 2.416 1.00 0.00 C ATOM 244 CD GLU A 17 6.153 -4.341 3.373 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.012 -3.590 4.323 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.180 -4.958 3.136 1.00 0.00 O ATOM 0 H GLU A 17 3.295 -2.521 2.401 1.00 0.00 H new ATOM 0 HA GLU A 17 2.434 -5.087 1.485 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.700 -4.295 4.153 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.682 -5.907 3.466 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.182 -5.324 1.709 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.821 -3.614 1.832 1.00 0.00 H new ATOM 253 N ASN A 18 0.743 -3.704 3.874 1.00 0.00 N ATOM 254 CA ASN A 18 -0.456 -3.815 4.751 1.00 0.00 C ATOM 255 C ASN A 18 -1.680 -4.261 3.924 1.00 0.00 C ATOM 256 O ASN A 18 -2.514 -5.003 4.403 1.00 0.00 O ATOM 257 CB ASN A 18 -0.692 -2.429 5.396 1.00 0.00 C ATOM 258 CG ASN A 18 -0.286 -2.429 6.863 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.353 -1.404 7.340 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -0.553 -3.371 7.583 1.00 0.00 N flip ATOM 0 H ASN A 18 1.144 -2.768 3.820 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.301 -4.563 5.528 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.121 -1.672 4.858 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.744 -2.158 5.307 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.055 -4.175 7.206 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.275 -3.358 8.564 1.00 0.00 H new ATOM 267 N TYR A 19 -1.798 -3.827 2.692 1.00 0.00 N ATOM 268 CA TYR A 19 -2.975 -4.252 1.866 1.00 0.00 C ATOM 269 C TYR A 19 -2.681 -5.603 1.223 1.00 0.00 C ATOM 270 O TYR A 19 -3.522 -6.182 0.565 1.00 0.00 O ATOM 271 CB TYR A 19 -3.247 -3.214 0.776 1.00 0.00 C ATOM 272 CG TYR A 19 -3.698 -1.928 1.424 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.037 -1.756 1.799 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.772 -0.912 1.654 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.444 -0.561 2.407 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.176 0.283 2.261 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.513 0.459 2.639 1.00 0.00 C ATOM 278 OH TYR A 19 -4.913 1.636 3.238 1.00 0.00 O ATOM 0 H TYR A 19 -1.139 -3.204 2.226 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.853 -4.335 2.506 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.347 -3.043 0.186 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.012 -3.579 0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.754 -2.543 1.620 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.741 -1.047 1.363 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.476 -0.427 2.697 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.457 1.069 2.438 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.143 2.236 3.326 1.00 0.00 H new ATOM 288 N CYS A 20 -1.491 -6.114 1.412 1.00 0.00 N ATOM 289 CA CYS A 20 -1.130 -7.433 0.819 1.00 0.00 C ATOM 290 C CYS A 20 -1.230 -8.521 1.886 1.00 0.00 C ATOM 291 O CYS A 20 -0.964 -8.294 3.050 1.00 0.00 O ATOM 292 CB CYS A 20 0.294 -7.380 0.277 1.00 0.00 C ATOM 293 SG CYS A 20 0.835 -9.052 -0.140 1.00 0.00 S ATOM 0 H CYS A 20 -0.751 -5.670 1.955 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.818 -7.661 0.005 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.336 -6.741 -0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.962 -6.943 1.019 1.00 0.00 H new ATOM 298 N ASN A 21 -1.613 -9.702 1.493 1.00 0.00 N ATOM 299 CA ASN A 21 -1.735 -10.812 2.469 1.00 0.00 C ATOM 300 C ASN A 21 -0.336 -11.306 2.854 1.00 0.00 C ATOM 301 O ASN A 21 0.504 -11.389 1.973 1.00 0.00 O ATOM 302 CB ASN A 21 -2.531 -11.947 1.821 1.00 0.00 C ATOM 303 CG ASN A 21 -2.141 -12.067 0.350 1.00 0.00 C ATOM 304 OD1 ASN A 21 -1.115 -11.563 -0.060 1.00 0.00 O ATOM 305 ND2 ASN A 21 -2.919 -12.721 -0.466 1.00 0.00 N ATOM 306 OXT ASN A 21 -0.130 -11.591 4.021 1.00 0.00 O ATOM 0 H ASN A 21 -1.848 -9.945 0.531 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.249 -10.471 3.368 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.333 -12.886 2.338 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.600 -11.753 1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.666 -12.810 -1.450 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.780 -13.144 -0.120 1.00 0.00 H new ATOM 314 N PHE B 22 12.157 1.216 -0.257 1.00 0.00 N ATOM 315 CA PHE B 22 11.303 1.608 -1.414 1.00 0.00 C ATOM 316 C PHE B 22 11.419 3.121 -1.630 1.00 0.00 C ATOM 317 O PHE B 22 11.767 3.859 -0.729 1.00 0.00 O ATOM 318 CB PHE B 22 9.840 1.223 -1.115 1.00 0.00 C ATOM 319 CG PHE B 22 9.106 0.900 -2.400 1.00 0.00 C ATOM 320 CD1 PHE B 22 8.341 1.883 -3.044 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.188 -0.388 -2.941 1.00 0.00 C ATOM 322 CE1 PHE B 22 7.661 1.574 -4.229 1.00 0.00 C ATOM 323 CE2 PHE B 22 8.509 -0.694 -4.125 1.00 0.00 C ATOM 324 CZ PHE B 22 7.745 0.286 -4.769 1.00 0.00 C ATOM 0 HA PHE B 22 11.630 1.092 -2.317 1.00 0.00 H new ATOM 0 HB2 PHE B 22 9.813 0.362 -0.447 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.340 2.043 -0.599 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.276 2.877 -2.627 1.00 0.00 H new ATOM 0 HD2 PHE B 22 9.776 -1.146 -2.444 1.00 0.00 H new ATOM 0 HE1 PHE B 22 7.072 2.330 -4.726 1.00 0.00 H new ATOM 0 HE2 PHE B 22 8.574 -1.688 -4.543 1.00 0.00 H new ATOM 0 HZ PHE B 22 7.220 0.048 -5.683 1.00 0.00 H new ATOM 336 N VAL B 23 11.131 3.591 -2.813 1.00 0.00 N ATOM 337 CA VAL B 23 11.230 5.055 -3.068 1.00 0.00 C ATOM 338 C VAL B 23 9.983 5.756 -2.538 1.00 0.00 C ATOM 339 O VAL B 23 8.912 5.185 -2.483 1.00 0.00 O ATOM 340 CB VAL B 23 11.336 5.321 -4.571 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.025 4.923 -5.261 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.590 6.814 -4.790 1.00 0.00 C ATOM 0 H VAL B 23 10.833 3.028 -3.610 1.00 0.00 H new ATOM 0 HA VAL B 23 12.118 5.436 -2.563 1.00 0.00 H new ATOM 0 HB VAL B 23 12.154 4.736 -4.991 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.105 5.114 -6.331 1.00 0.00 H new ATOM 0 HG12 VAL B 23 9.834 3.863 -5.095 1.00 0.00 H new ATOM 0 HG13 VAL B 23 9.204 5.509 -4.848 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.668 7.017 -5.858 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.764 7.389 -4.370 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.519 7.101 -4.298 1.00 0.00 H new ATOM 352 N ASN B 24 10.111 6.999 -2.166 1.00 0.00 N ATOM 353 CA ASN B 24 8.937 7.759 -1.660 1.00 0.00 C ATOM 354 C ASN B 24 8.342 8.552 -2.831 1.00 0.00 C ATOM 355 O ASN B 24 8.772 9.647 -3.137 1.00 0.00 O ATOM 356 CB ASN B 24 9.387 8.718 -0.537 1.00 0.00 C ATOM 357 CG ASN B 24 10.726 8.256 0.047 1.00 0.00 C ATOM 358 OD1 ASN B 24 11.772 8.537 -0.505 1.00 0.00 O ATOM 359 ND2 ASN B 24 10.738 7.556 1.148 1.00 0.00 N ATOM 0 H ASN B 24 10.985 7.524 -2.191 1.00 0.00 H new ATOM 0 HA ASN B 24 8.187 7.081 -1.253 1.00 0.00 H new ATOM 0 HB2 ASN B 24 9.483 9.730 -0.930 1.00 0.00 H new ATOM 0 HB3 ASN B 24 8.631 8.751 0.248 1.00 0.00 H new ATOM 0 HD21 ASN B 24 11.625 7.245 1.545 1.00 0.00 H new ATOM 0 HD22 ASN B 24 9.861 7.320 1.612 1.00 0.00 H new ATOM 366 N GLN B 25 7.369 7.995 -3.498 1.00 0.00 N ATOM 367 CA GLN B 25 6.747 8.698 -4.666 1.00 0.00 C ATOM 368 C GLN B 25 5.226 8.552 -4.623 1.00 0.00 C ATOM 369 O GLN B 25 4.697 7.532 -4.228 1.00 0.00 O ATOM 370 CB GLN B 25 7.285 8.079 -5.962 1.00 0.00 C ATOM 371 CG GLN B 25 6.826 8.901 -7.173 1.00 0.00 C ATOM 372 CD GLN B 25 6.944 8.050 -8.428 1.00 0.00 C ATOM 373 OE1 GLN B 25 6.150 8.167 -9.341 1.00 0.00 O ATOM 374 NE2 GLN B 25 7.913 7.191 -8.509 1.00 0.00 N ATOM 0 H GLN B 25 6.973 7.079 -3.287 1.00 0.00 H new ATOM 0 HA GLN B 25 6.998 9.758 -4.625 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.374 8.041 -5.931 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.933 7.052 -6.056 1.00 0.00 H new ATOM 0 HG2 GLN B 25 5.795 9.228 -7.036 1.00 0.00 H new ATOM 0 HG3 GLN B 25 7.435 9.800 -7.270 1.00 0.00 H new ATOM 0 HE21 GLN B 25 8.577 7.097 -7.740 1.00 0.00 H new ATOM 0 HE22 GLN B 25 8.011 6.610 -9.342 1.00 0.00 H new ATOM 383 N HIS B 26 4.519 9.573 -5.039 1.00 0.00 N ATOM 384 CA HIS B 26 3.036 9.504 -5.035 1.00 0.00 C ATOM 385 C HIS B 26 2.582 8.596 -6.177 1.00 0.00 C ATOM 386 O HIS B 26 2.701 8.939 -7.336 1.00 0.00 O ATOM 387 CB HIS B 26 2.455 10.903 -5.262 1.00 0.00 C ATOM 388 CG HIS B 26 3.050 11.889 -4.291 1.00 0.00 C ATOM 389 ND1 HIS B 26 4.339 12.323 -4.092 1.00 0.00 N flip ATOM 390 CD2 HIS B 26 2.270 12.590 -3.380 1.00 0.00 C flip ATOM 391 CE1 HIS B 26 4.356 13.275 -3.079 1.00 0.00 C flip ATOM 392 NE2 HIS B 26 3.089 13.400 -2.683 1.00 0.00 N flip ATOM 0 H HIS B 26 4.911 10.450 -5.381 1.00 0.00 H new ATOM 0 HA HIS B 26 2.692 9.114 -4.077 1.00 0.00 H new ATOM 0 HB2 HIS B 26 2.656 11.225 -6.284 1.00 0.00 H new ATOM 0 HB3 HIS B 26 1.372 10.876 -5.143 1.00 0.00 H new ATOM 0 HD2 HIS B 26 1.201 12.501 -3.254 1.00 0.00 H new ATOM 0 HE1 HIS B 26 5.216 13.803 -2.693 1.00 0.00 H new ATOM 0 HE2 HIS B 26 2.779 14.031 -1.944 1.00 0.00 H new ATOM 401 N LEU B 27 2.067 7.439 -5.866 1.00 0.00 N ATOM 402 CA LEU B 27 1.613 6.511 -6.937 1.00 0.00 C ATOM 403 C LEU B 27 0.132 6.744 -7.229 1.00 0.00 C ATOM 404 O LEU B 27 -0.640 7.090 -6.360 1.00 0.00 O ATOM 405 CB LEU B 27 1.795 5.066 -6.480 1.00 0.00 C ATOM 406 CG LEU B 27 3.181 4.868 -5.845 1.00 0.00 C ATOM 407 CD1 LEU B 27 3.187 3.570 -5.039 1.00 0.00 C ATOM 408 CD2 LEU B 27 4.237 4.780 -6.945 1.00 0.00 C ATOM 0 H LEU B 27 1.941 7.096 -4.914 1.00 0.00 H new ATOM 0 HA LEU B 27 2.204 6.696 -7.834 1.00 0.00 H new ATOM 0 HB2 LEU B 27 1.019 4.807 -5.760 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.679 4.393 -7.330 1.00 0.00 H new ATOM 0 HG LEU B 27 3.404 5.710 -5.190 1.00 0.00 H new ATOM 0 HD11 LEU B 27 4.169 3.427 -4.587 1.00 0.00 H new ATOM 0 HD12 LEU B 27 2.431 3.625 -4.255 1.00 0.00 H new ATOM 0 HD13 LEU B 27 2.965 2.731 -5.699 1.00 0.00 H new ATOM 0 HD21 LEU B 27 5.220 4.640 -6.495 1.00 0.00 H new ATOM 0 HD22 LEU B 27 4.013 3.936 -7.598 1.00 0.00 H new ATOM 0 HD23 LEU B 27 4.233 5.701 -7.528 1.00 0.00 H new ATOM 420 N CYS B 28 -0.263 6.530 -8.447 1.00 0.00 N ATOM 421 CA CYS B 28 -1.688 6.710 -8.830 1.00 0.00 C ATOM 422 C CYS B 28 -1.966 5.841 -10.055 1.00 0.00 C ATOM 423 O CYS B 28 -1.101 5.125 -10.520 1.00 0.00 O ATOM 424 CB CYS B 28 -1.951 8.177 -9.167 1.00 0.00 C ATOM 425 SG CYS B 28 -1.434 9.223 -7.781 1.00 0.00 S ATOM 0 H CYS B 28 0.349 6.233 -9.207 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.339 6.419 -8.006 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.407 8.456 -10.069 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.010 8.328 -9.374 1.00 0.00 H new ATOM 430 N GLY B 29 -3.155 5.884 -10.585 1.00 0.00 N ATOM 431 CA GLY B 29 -3.452 5.042 -11.778 1.00 0.00 C ATOM 432 C GLY B 29 -3.037 3.602 -11.486 1.00 0.00 C ATOM 433 O GLY B 29 -3.174 3.118 -10.379 1.00 0.00 O ATOM 0 H GLY B 29 -3.928 6.459 -10.249 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.515 5.087 -12.015 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.915 5.419 -12.648 1.00 0.00 H new ATOM 437 N SER B 30 -2.531 2.912 -12.465 1.00 0.00 N ATOM 438 CA SER B 30 -2.108 1.502 -12.237 1.00 0.00 C ATOM 439 C SER B 30 -0.746 1.475 -11.533 1.00 0.00 C ATOM 440 O SER B 30 -0.363 0.479 -10.953 1.00 0.00 O ATOM 441 CB SER B 30 -2.016 0.767 -13.575 1.00 0.00 C ATOM 442 OG SER B 30 -3.092 1.177 -14.409 1.00 0.00 O ATOM 0 H SER B 30 -2.391 3.261 -13.413 1.00 0.00 H new ATOM 0 HA SER B 30 -2.845 1.005 -11.606 1.00 0.00 H new ATOM 0 HB2 SER B 30 -1.063 0.984 -14.058 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.054 -0.311 -13.415 1.00 0.00 H new ATOM 0 HG SER B 30 -3.036 0.710 -15.269 1.00 0.00 H new ATOM 448 N ASP B 31 -0.012 2.561 -11.567 1.00 0.00 N ATOM 449 CA ASP B 31 1.319 2.582 -10.881 1.00 0.00 C ATOM 450 C ASP B 31 1.145 2.023 -9.473 1.00 0.00 C ATOM 451 O ASP B 31 1.767 1.054 -9.085 1.00 0.00 O ATOM 452 CB ASP B 31 1.834 4.023 -10.787 1.00 0.00 C ATOM 453 CG ASP B 31 1.778 4.680 -12.167 1.00 0.00 C ATOM 454 OD1 ASP B 31 1.317 5.806 -12.247 1.00 0.00 O ATOM 455 OD2 ASP B 31 2.198 4.045 -13.121 1.00 0.00 O ATOM 0 H ASP B 31 -0.274 3.428 -12.036 1.00 0.00 H new ATOM 0 HA ASP B 31 2.034 1.983 -11.445 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.230 4.590 -10.079 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.857 4.030 -10.411 1.00 0.00 H new ATOM 460 N LEU B 32 0.275 2.626 -8.719 1.00 0.00 N ATOM 461 CA LEU B 32 0.003 2.152 -7.338 1.00 0.00 C ATOM 462 C LEU B 32 -0.240 0.644 -7.370 1.00 0.00 C ATOM 463 O LEU B 32 0.442 -0.118 -6.715 1.00 0.00 O ATOM 464 CB LEU B 32 -1.248 2.876 -6.842 1.00 0.00 C ATOM 465 CG LEU B 32 -1.750 2.264 -5.536 1.00 0.00 C ATOM 466 CD1 LEU B 32 -0.614 2.225 -4.503 1.00 0.00 C ATOM 467 CD2 LEU B 32 -2.903 3.123 -5.021 1.00 0.00 C ATOM 0 H LEU B 32 -0.268 3.440 -9.006 1.00 0.00 H new ATOM 0 HA LEU B 32 0.844 2.357 -6.675 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -1.026 3.932 -6.691 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -2.030 2.819 -7.599 1.00 0.00 H new ATOM 0 HG LEU B 32 -2.091 1.243 -5.704 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.981 1.787 -3.575 1.00 0.00 H new ATOM 0 HD12 LEU B 32 0.208 1.622 -4.889 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -0.261 3.238 -4.311 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.279 2.705 -4.087 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -2.550 4.140 -4.848 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.704 3.138 -5.760 1.00 0.00 H new ATOM 479 N VAL B 33 -1.203 0.205 -8.134 1.00 0.00 N ATOM 480 CA VAL B 33 -1.476 -1.255 -8.210 1.00 0.00 C ATOM 481 C VAL B 33 -0.182 -1.983 -8.511 1.00 0.00 C ATOM 482 O VAL B 33 0.249 -2.850 -7.775 1.00 0.00 O ATOM 483 CB VAL B 33 -2.458 -1.546 -9.349 1.00 0.00 C ATOM 484 CG1 VAL B 33 -2.439 -3.050 -9.679 1.00 0.00 C ATOM 485 CG2 VAL B 33 -3.859 -1.128 -8.922 1.00 0.00 C ATOM 0 H VAL B 33 -1.809 0.793 -8.706 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.898 -1.586 -7.261 1.00 0.00 H new ATOM 0 HB VAL B 33 -2.166 -0.984 -10.236 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -3.139 -3.254 -10.490 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.435 -3.343 -9.985 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.730 -3.620 -8.797 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.562 -1.333 -9.729 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -4.152 -1.689 -8.035 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.867 -0.062 -8.696 1.00 0.00 H new ATOM 495 N GLU B 34 0.418 -1.646 -9.617 1.00 0.00 N ATOM 496 CA GLU B 34 1.674 -2.312 -10.031 1.00 0.00 C ATOM 497 C GLU B 34 2.574 -2.467 -8.806 1.00 0.00 C ATOM 498 O GLU B 34 3.198 -3.487 -8.607 1.00 0.00 O ATOM 499 CB GLU B 34 2.356 -1.457 -11.120 1.00 0.00 C ATOM 500 CG GLU B 34 2.442 -2.230 -12.443 1.00 0.00 C ATOM 501 CD GLU B 34 3.227 -1.407 -13.466 1.00 0.00 C ATOM 502 OE1 GLU B 34 3.927 -0.497 -13.053 1.00 0.00 O ATOM 503 OE2 GLU B 34 3.115 -1.701 -14.645 1.00 0.00 O ATOM 0 H GLU B 34 0.083 -0.927 -10.258 1.00 0.00 H new ATOM 0 HA GLU B 34 1.474 -3.301 -10.443 1.00 0.00 H new ATOM 0 HB2 GLU B 34 1.796 -0.534 -11.268 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.356 -1.174 -10.793 1.00 0.00 H new ATOM 0 HG2 GLU B 34 2.930 -3.192 -12.283 1.00 0.00 H new ATOM 0 HG3 GLU B 34 1.441 -2.439 -12.820 1.00 0.00 H new ATOM 510 N ALA B 35 2.613 -1.468 -7.970 1.00 0.00 N ATOM 511 CA ALA B 35 3.442 -1.571 -6.747 1.00 0.00 C ATOM 512 C ALA B 35 2.942 -2.760 -5.938 1.00 0.00 C ATOM 513 O ALA B 35 3.661 -3.703 -5.712 1.00 0.00 O ATOM 514 CB ALA B 35 3.321 -0.283 -5.929 1.00 0.00 C ATOM 0 H ALA B 35 2.107 -0.589 -8.083 1.00 0.00 H new ATOM 0 HA ALA B 35 4.491 -1.712 -7.007 1.00 0.00 H new ATOM 0 HB1 ALA B 35 3.933 -0.364 -5.030 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.664 0.561 -6.527 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.280 -0.128 -5.646 1.00 0.00 H new ATOM 520 N LEU B 36 1.705 -2.752 -5.524 1.00 0.00 N ATOM 521 CA LEU B 36 1.191 -3.922 -4.763 1.00 0.00 C ATOM 522 C LEU B 36 1.501 -5.180 -5.563 1.00 0.00 C ATOM 523 O LEU B 36 1.997 -6.158 -5.042 1.00 0.00 O ATOM 524 CB LEU B 36 -0.323 -3.816 -4.582 1.00 0.00 C ATOM 525 CG LEU B 36 -0.672 -2.628 -3.672 1.00 0.00 C ATOM 526 CD1 LEU B 36 -2.109 -2.194 -3.936 1.00 0.00 C ATOM 527 CD2 LEU B 36 -0.559 -3.040 -2.202 1.00 0.00 C ATOM 0 H LEU B 36 1.037 -1.997 -5.677 1.00 0.00 H new ATOM 0 HA LEU B 36 1.663 -3.954 -3.781 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.804 -3.692 -5.552 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.709 -4.739 -4.150 1.00 0.00 H new ATOM 0 HG LEU B 36 0.019 -1.812 -3.882 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.359 -1.351 -3.291 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -2.213 -1.896 -4.979 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -2.784 -3.024 -3.726 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.808 -2.191 -1.566 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -1.248 -3.860 -2.000 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.461 -3.363 -1.992 1.00 0.00 H new ATOM 539 N TYR B 37 1.234 -5.149 -6.839 1.00 0.00 N ATOM 540 CA TYR B 37 1.538 -6.329 -7.679 1.00 0.00 C ATOM 541 C TYR B 37 3.026 -6.637 -7.512 1.00 0.00 C ATOM 542 O TYR B 37 3.472 -7.754 -7.672 1.00 0.00 O ATOM 543 CB TYR B 37 1.216 -6.001 -9.139 1.00 0.00 C ATOM 544 CG TYR B 37 1.201 -7.272 -9.954 1.00 0.00 C ATOM 545 CD1 TYR B 37 -0.013 -7.913 -10.229 1.00 0.00 C ATOM 546 CD2 TYR B 37 2.401 -7.809 -10.434 1.00 0.00 C ATOM 547 CE1 TYR B 37 -0.026 -9.091 -10.985 1.00 0.00 C ATOM 548 CE2 TYR B 37 2.388 -8.987 -11.191 1.00 0.00 C ATOM 549 CZ TYR B 37 1.174 -9.628 -11.466 1.00 0.00 C ATOM 550 OH TYR B 37 1.161 -10.789 -12.212 1.00 0.00 O ATOM 0 H TYR B 37 0.819 -4.357 -7.331 1.00 0.00 H new ATOM 0 HA TYR B 37 0.943 -7.193 -7.383 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.248 -5.503 -9.205 1.00 0.00 H new ATOM 0 HB3 TYR B 37 1.958 -5.310 -9.539 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.939 -7.499 -9.858 1.00 0.00 H new ATOM 0 HD2 TYR B 37 3.337 -7.315 -10.221 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -0.962 -9.586 -11.197 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.314 -9.401 -11.562 1.00 0.00 H new ATOM 0 HH TYR B 37 2.077 -11.024 -12.468 1.00 0.00 H new ATOM 560 N LEU B 38 3.788 -5.634 -7.161 1.00 0.00 N ATOM 561 CA LEU B 38 5.245 -5.814 -6.938 1.00 0.00 C ATOM 562 C LEU B 38 5.455 -6.293 -5.493 1.00 0.00 C ATOM 563 O LEU B 38 5.931 -7.382 -5.242 1.00 0.00 O ATOM 564 CB LEU B 38 5.917 -4.447 -7.152 1.00 0.00 C ATOM 565 CG LEU B 38 7.360 -4.597 -7.640 1.00 0.00 C ATOM 566 CD1 LEU B 38 7.387 -4.939 -9.133 1.00 0.00 C ATOM 567 CD2 LEU B 38 8.078 -3.266 -7.422 1.00 0.00 C ATOM 0 H LEU B 38 3.451 -4.682 -7.018 1.00 0.00 H new ATOM 0 HA LEU B 38 5.673 -6.547 -7.622 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.345 -3.870 -7.879 1.00 0.00 H new ATOM 0 HB3 LEU B 38 5.905 -3.885 -6.218 1.00 0.00 H new ATOM 0 HG LEU B 38 7.850 -5.399 -7.088 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.420 -5.042 -9.464 1.00 0.00 H new ATOM 0 HD12 LEU B 38 6.857 -5.876 -9.301 1.00 0.00 H new ATOM 0 HD13 LEU B 38 6.903 -4.142 -9.698 1.00 0.00 H new ATOM 0 HD21 LEU B 38 9.110 -3.349 -7.763 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.571 -2.483 -7.986 1.00 0.00 H new ATOM 0 HD23 LEU B 38 8.066 -3.015 -6.361 1.00 0.00 H new ATOM 579 N VAL B 39 5.082 -5.469 -4.549 1.00 0.00 N ATOM 580 CA VAL B 39 5.221 -5.824 -3.110 1.00 0.00 C ATOM 581 C VAL B 39 4.570 -7.179 -2.848 1.00 0.00 C ATOM 582 O VAL B 39 5.189 -8.101 -2.356 1.00 0.00 O ATOM 583 CB VAL B 39 4.500 -4.756 -2.271 1.00 0.00 C ATOM 584 CG1 VAL B 39 4.651 -5.052 -0.785 1.00 0.00 C ATOM 585 CG2 VAL B 39 5.096 -3.387 -2.554 1.00 0.00 C ATOM 0 H VAL B 39 4.679 -4.548 -4.721 1.00 0.00 H new ATOM 0 HA VAL B 39 6.277 -5.872 -2.844 1.00 0.00 H new ATOM 0 HB VAL B 39 3.444 -4.769 -2.539 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.134 -4.286 -0.207 1.00 0.00 H new ATOM 0 HG12 VAL B 39 4.219 -6.028 -0.563 1.00 0.00 H new ATOM 0 HG13 VAL B 39 5.708 -5.055 -0.520 1.00 0.00 H new ATOM 0 HG21 VAL B 39 4.581 -2.635 -1.956 1.00 0.00 H new ATOM 0 HG22 VAL B 39 6.155 -3.391 -2.297 1.00 0.00 H new ATOM 0 HG23 VAL B 39 4.980 -3.151 -3.612 1.00 0.00 H new ATOM 595 N CYS B 40 3.312 -7.287 -3.150 1.00 0.00 N ATOM 596 CA CYS B 40 2.578 -8.556 -2.902 1.00 0.00 C ATOM 597 C CYS B 40 3.053 -9.651 -3.867 1.00 0.00 C ATOM 598 O CYS B 40 3.030 -10.821 -3.546 1.00 0.00 O ATOM 599 CB CYS B 40 1.076 -8.283 -3.082 1.00 0.00 C ATOM 600 SG CYS B 40 0.098 -9.354 -1.997 1.00 0.00 S ATOM 0 H CYS B 40 2.752 -6.541 -3.564 1.00 0.00 H new ATOM 0 HA CYS B 40 2.771 -8.909 -1.889 1.00 0.00 H new ATOM 0 HB2 CYS B 40 0.862 -7.238 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS B 40 0.792 -8.452 -4.121 1.00 0.00 H new ATOM 605 N GLY B 41 3.489 -9.290 -5.038 1.00 0.00 N ATOM 606 CA GLY B 41 3.962 -10.330 -5.994 1.00 0.00 C ATOM 607 C GLY B 41 2.895 -11.418 -6.145 1.00 0.00 C ATOM 608 O GLY B 41 1.753 -11.143 -6.454 1.00 0.00 O ATOM 0 H GLY B 41 3.539 -8.329 -5.375 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.173 -9.878 -6.963 1.00 0.00 H new ATOM 0 HA3 GLY B 41 4.894 -10.768 -5.637 1.00 0.00 H new ATOM 612 N GLU B 42 3.263 -12.656 -5.941 1.00 0.00 N ATOM 613 CA GLU B 42 2.279 -13.770 -6.085 1.00 0.00 C ATOM 614 C GLU B 42 1.458 -13.936 -4.800 1.00 0.00 C ATOM 615 O GLU B 42 0.533 -14.722 -4.748 1.00 0.00 O ATOM 616 CB GLU B 42 3.031 -15.068 -6.377 1.00 0.00 C ATOM 617 CG GLU B 42 4.135 -14.800 -7.401 1.00 0.00 C ATOM 618 CD GLU B 42 4.739 -16.128 -7.863 1.00 0.00 C ATOM 619 OE1 GLU B 42 4.349 -16.598 -8.919 1.00 0.00 O ATOM 620 OE2 GLU B 42 5.580 -16.652 -7.152 1.00 0.00 O ATOM 0 H GLU B 42 4.206 -12.944 -5.680 1.00 0.00 H new ATOM 0 HA GLU B 42 1.600 -13.537 -6.905 1.00 0.00 H new ATOM 0 HB2 GLU B 42 3.462 -15.466 -5.458 1.00 0.00 H new ATOM 0 HB3 GLU B 42 2.342 -15.822 -6.758 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.729 -14.257 -8.255 1.00 0.00 H new ATOM 0 HG3 GLU B 42 4.908 -14.171 -6.961 1.00 0.00 H new ATOM 627 N ARG B 43 1.784 -13.215 -3.764 1.00 0.00 N ATOM 628 CA ARG B 43 1.011 -13.358 -2.494 1.00 0.00 C ATOM 629 C ARG B 43 -0.451 -12.970 -2.734 1.00 0.00 C ATOM 630 O ARG B 43 -1.360 -13.567 -2.193 1.00 0.00 O ATOM 631 CB ARG B 43 1.608 -12.452 -1.414 1.00 0.00 C ATOM 632 CG ARG B 43 3.025 -12.905 -1.062 1.00 0.00 C ATOM 633 CD ARG B 43 3.615 -11.960 -0.004 1.00 0.00 C ATOM 634 NE ARG B 43 5.100 -12.024 -0.063 1.00 0.00 N ATOM 635 CZ ARG B 43 5.818 -11.378 0.816 1.00 0.00 C ATOM 636 NH1 ARG B 43 7.120 -11.430 0.758 1.00 0.00 N ATOM 637 NH2 ARG B 43 5.233 -10.681 1.752 1.00 0.00 N ATOM 0 H ARG B 43 2.546 -12.537 -3.739 1.00 0.00 H new ATOM 0 HA ARG B 43 1.063 -14.395 -2.162 1.00 0.00 H new ATOM 0 HB2 ARG B 43 1.626 -11.420 -1.765 1.00 0.00 H new ATOM 0 HB3 ARG B 43 0.980 -12.475 -0.523 1.00 0.00 H new ATOM 0 HG2 ARG B 43 3.008 -13.927 -0.684 1.00 0.00 H new ATOM 0 HG3 ARG B 43 3.651 -12.905 -1.955 1.00 0.00 H new ATOM 0 HD2 ARG B 43 3.276 -10.939 -0.181 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.266 -12.244 0.989 1.00 0.00 H new ATOM 0 HE ARG B 43 5.558 -12.573 -0.791 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.577 -11.975 0.027 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.682 -10.926 1.444 1.00 0.00 H new ATOM 0 HH21 ARG B 43 4.215 -10.641 1.797 1.00 0.00 H new ATOM 0 HH22 ARG B 43 5.794 -10.177 2.438 1.00 0.00 H new ATOM 651 N GLY B 44 -0.680 -11.977 -3.547 1.00 0.00 N ATOM 652 CA GLY B 44 -2.084 -11.539 -3.843 1.00 0.00 C ATOM 653 C GLY B 44 -2.480 -10.376 -2.923 1.00 0.00 C ATOM 654 O GLY B 44 -2.382 -10.468 -1.714 1.00 0.00 O ATOM 0 H GLY B 44 0.046 -11.443 -4.025 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -2.165 -11.232 -4.886 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.771 -12.374 -3.703 1.00 0.00 H new ATOM 658 N TYR B 45 -2.930 -9.280 -3.494 1.00 0.00 N ATOM 659 CA TYR B 45 -3.341 -8.094 -2.677 1.00 0.00 C ATOM 660 C TYR B 45 -4.799 -7.763 -2.973 1.00 0.00 C ATOM 661 O TYR B 45 -5.431 -8.390 -3.800 1.00 0.00 O ATOM 662 CB TYR B 45 -2.475 -6.884 -3.049 1.00 0.00 C ATOM 663 CG TYR B 45 -2.632 -6.598 -4.520 1.00 0.00 C ATOM 664 CD1 TYR B 45 -3.424 -5.531 -4.956 1.00 0.00 C ATOM 665 CD2 TYR B 45 -1.977 -7.407 -5.446 1.00 0.00 C ATOM 666 CE1 TYR B 45 -3.560 -5.277 -6.323 1.00 0.00 C ATOM 667 CE2 TYR B 45 -2.110 -7.156 -6.816 1.00 0.00 C ATOM 668 CZ TYR B 45 -2.902 -6.091 -7.256 1.00 0.00 C ATOM 669 OH TYR B 45 -3.037 -5.846 -8.606 1.00 0.00 O ATOM 0 H TYR B 45 -3.030 -9.158 -4.502 1.00 0.00 H new ATOM 0 HA TYR B 45 -3.214 -8.325 -1.619 1.00 0.00 H new ATOM 0 HB2 TYR B 45 -2.773 -6.014 -2.463 1.00 0.00 H new ATOM 0 HB3 TYR B 45 -1.429 -7.084 -2.814 1.00 0.00 H new ATOM 0 HD1 TYR B 45 -3.930 -4.904 -4.237 1.00 0.00 H new ATOM 0 HD2 TYR B 45 -1.365 -8.229 -5.106 1.00 0.00 H new ATOM 0 HE1 TYR B 45 -4.172 -4.454 -6.661 1.00 0.00 H new ATOM 0 HE2 TYR B 45 -1.602 -7.784 -7.533 1.00 0.00 H new ATOM 0 HH TYR B 45 -2.514 -6.503 -9.112 1.00 0.00 H new ATOM 679 N PHE B 46 -5.333 -6.776 -2.302 1.00 0.00 N ATOM 680 CA PHE B 46 -6.756 -6.376 -2.530 1.00 0.00 C ATOM 681 C PHE B 46 -6.817 -4.880 -2.825 1.00 0.00 C ATOM 682 O PHE B 46 -6.447 -4.059 -2.009 1.00 0.00 O ATOM 683 CB PHE B 46 -7.578 -6.677 -1.279 1.00 0.00 C ATOM 684 CG PHE B 46 -7.218 -8.050 -0.761 1.00 0.00 C ATOM 685 CD1 PHE B 46 -6.541 -8.189 0.458 1.00 0.00 C ATOM 686 CD2 PHE B 46 -7.561 -9.186 -1.504 1.00 0.00 C ATOM 687 CE1 PHE B 46 -6.208 -9.463 0.932 1.00 0.00 C ATOM 688 CE2 PHE B 46 -7.228 -10.460 -1.030 1.00 0.00 C ATOM 689 CZ PHE B 46 -6.552 -10.599 0.188 1.00 0.00 C ATOM 0 H PHE B 46 -4.841 -6.224 -1.599 1.00 0.00 H new ATOM 0 HA PHE B 46 -7.160 -6.935 -3.374 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.385 -5.925 -0.514 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -8.642 -6.631 -1.510 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -6.276 -7.313 1.032 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -8.083 -9.079 -2.443 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -5.686 -9.570 1.871 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -7.493 -11.336 -1.604 1.00 0.00 H new ATOM 0 HZ PHE B 46 -6.296 -11.582 0.554 1.00 0.00 H new ATOM 699 N TYR B 47 -7.288 -4.526 -3.989 1.00 0.00 N ATOM 700 CA TYR B 47 -7.394 -3.084 -4.369 1.00 0.00 C ATOM 701 C TYR B 47 -8.810 -2.809 -4.883 1.00 0.00 C ATOM 702 O TYR B 47 -9.166 -3.218 -5.968 1.00 0.00 O ATOM 703 CB TYR B 47 -6.390 -2.785 -5.483 1.00 0.00 C ATOM 704 CG TYR B 47 -6.458 -1.321 -5.830 1.00 0.00 C ATOM 705 CD1 TYR B 47 -5.721 -0.397 -5.086 1.00 0.00 C ATOM 706 CD2 TYR B 47 -7.264 -0.887 -6.889 1.00 0.00 C ATOM 707 CE1 TYR B 47 -5.787 0.961 -5.397 1.00 0.00 C ATOM 708 CE2 TYR B 47 -7.329 0.476 -7.203 1.00 0.00 C ATOM 709 CZ TYR B 47 -6.590 1.401 -6.456 1.00 0.00 C ATOM 710 OH TYR B 47 -6.653 2.745 -6.763 1.00 0.00 O ATOM 0 H TYR B 47 -7.608 -5.180 -4.703 1.00 0.00 H new ATOM 0 HA TYR B 47 -7.183 -2.455 -3.504 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.382 -3.048 -5.161 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.613 -3.390 -6.362 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -5.100 -0.734 -4.269 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -7.835 -1.602 -7.463 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.218 1.674 -4.820 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -7.949 0.813 -8.021 1.00 0.00 H new ATOM 0 HH TYR B 47 -7.255 2.879 -7.525 1.00 0.00 H new