USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 488 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 33 GLN : amide:sc= -0.239 X(o=-4.6,f=-4.5) USER MOD Set 1.2: A 49 CYS SG : rot 170:sc= -4.41! USER MOD Set 2.1: A 39 TYR OH : rot 78:sc= 1.11 USER MOD Set 2.2: A 80 GLN :FLIP amide:sc= -0.513! F(o=-26,f=-24!) USER MOD Set 2.3: A 83 HIS : no HD1:sc= -25! C(o=-24!,f=-29!) USER MOD Set 3.1: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 67 THR OG1 : rot 180:sc= -5.21! USER MOD Single : A 22 MET CE :methyl -111:sc= -10.5! (180deg=-16.6!) USER MOD Single : A 28 SER OG : rot -150:sc= -0.488 USER MOD Single : A 30 GLN :FLIP amide:sc= 0.0108 F(o=-0.75,f=0.011) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0599 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl -158:sc= -0.152 (180deg=-0.473) USER MOD Single : A 76 LYS NZ :NH3+ 156:sc= -1.4! (180deg=-2.4!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 THR OG1 : rot 37:sc= 0.846 USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 21 -1.672 10.882 -2.154 1.00 0.00 N ATOM 15 CA LYS A 21 -1.145 9.899 -3.144 1.00 0.00 C ATOM 16 C LYS A 21 -2.033 8.651 -3.172 1.00 0.00 C ATOM 17 O LYS A 21 -3.065 8.601 -2.533 1.00 0.00 O ATOM 18 CB LYS A 21 0.251 9.547 -2.640 1.00 0.00 C ATOM 19 CG LYS A 21 0.159 8.995 -1.217 1.00 0.00 C ATOM 20 CD LYS A 21 1.551 8.580 -0.737 1.00 0.00 C ATOM 21 CE LYS A 21 2.000 9.508 0.396 1.00 0.00 C ATOM 22 NZ LYS A 21 2.648 10.667 -0.285 1.00 0.00 N ATOM 0 HA LYS A 21 -1.126 10.300 -4.157 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.711 8.809 -3.298 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.888 10.431 -2.657 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.257 9.750 -0.550 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.516 8.139 -1.191 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.534 7.547 -0.390 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.261 8.627 -1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.153 9.830 1.001 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.697 9.004 1.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.982 11.346 0.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.455 10.332 -0.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.959 11.132 -0.910 1.00 0.00 H new ATOM 36 N MET A 22 -1.642 7.640 -3.900 1.00 0.00 N ATOM 37 CA MET A 22 -2.473 6.402 -3.952 1.00 0.00 C ATOM 38 C MET A 22 -1.656 5.196 -3.468 1.00 0.00 C ATOM 39 O MET A 22 -0.536 5.332 -3.016 1.00 0.00 O ATOM 40 CB MET A 22 -2.881 6.251 -5.428 1.00 0.00 C ATOM 41 CG MET A 22 -1.911 5.321 -6.170 1.00 0.00 C ATOM 42 SD MET A 22 -2.084 5.562 -7.956 1.00 0.00 S ATOM 43 CE MET A 22 -3.183 4.160 -8.269 1.00 0.00 C ATOM 0 H MET A 22 -0.788 7.617 -4.458 1.00 0.00 H new ATOM 0 HA MET A 22 -3.348 6.459 -3.305 1.00 0.00 H new ATOM 0 HB2 MET A 22 -3.894 5.853 -5.491 1.00 0.00 H new ATOM 0 HB3 MET A 22 -2.893 7.229 -5.908 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.886 5.528 -5.863 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.118 4.282 -5.911 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.650 3.400 -8.840 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.512 3.737 -7.320 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.051 4.497 -8.836 1.00 0.00 H new ATOM 53 N PHE A 23 -2.211 4.018 -3.565 1.00 0.00 N ATOM 54 CA PHE A 23 -1.471 2.805 -3.120 1.00 0.00 C ATOM 55 C PHE A 23 -1.926 1.604 -3.946 1.00 0.00 C ATOM 56 O PHE A 23 -3.081 1.487 -4.304 1.00 0.00 O ATOM 57 CB PHE A 23 -1.849 2.643 -1.641 1.00 0.00 C ATOM 58 CG PHE A 23 -1.653 1.208 -1.183 1.00 0.00 C ATOM 59 CD1 PHE A 23 -2.496 0.191 -1.650 1.00 0.00 C ATOM 60 CD2 PHE A 23 -0.635 0.901 -0.274 1.00 0.00 C ATOM 61 CE1 PHE A 23 -2.316 -1.127 -1.212 1.00 0.00 C ATOM 62 CE2 PHE A 23 -0.458 -0.416 0.167 1.00 0.00 C ATOM 63 CZ PHE A 23 -1.299 -1.430 -0.303 1.00 0.00 C ATOM 0 H PHE A 23 -3.146 3.844 -3.934 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.392 2.885 -3.248 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.239 3.310 -1.031 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.888 2.937 -1.493 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.286 0.424 -2.349 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.016 1.682 0.089 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.964 -1.910 -1.577 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.328 -0.649 0.870 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.162 -2.446 0.036 1.00 0.00 H new ATOM 73 N ILE A 24 -1.034 0.706 -4.248 1.00 0.00 N ATOM 74 CA ILE A 24 -1.430 -0.486 -5.045 1.00 0.00 C ATOM 75 C ILE A 24 -1.436 -1.726 -4.142 1.00 0.00 C ATOM 76 O ILE A 24 -0.496 -1.982 -3.416 1.00 0.00 O ATOM 77 CB ILE A 24 -0.377 -0.587 -6.151 1.00 0.00 C ATOM 78 CG1 ILE A 24 -0.409 0.687 -7.012 1.00 0.00 C ATOM 79 CG2 ILE A 24 -0.679 -1.803 -7.029 1.00 0.00 C ATOM 80 CD1 ILE A 24 -1.858 1.139 -7.244 1.00 0.00 C ATOM 0 H ILE A 24 -0.051 0.745 -3.979 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.431 -0.409 -5.468 1.00 0.00 H new ATOM 0 HB ILE A 24 0.611 -0.696 -5.703 1.00 0.00 H new ATOM 0 HG12 ILE A 24 0.152 1.481 -6.519 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.078 0.499 -7.969 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.070 -1.877 -7.818 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.655 -2.707 -6.420 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.667 -1.693 -7.476 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.864 2.042 -7.855 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.408 0.350 -7.757 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.332 1.347 -6.285 1.00 0.00 H new ATOM 92 N GLY A 25 -2.508 -2.476 -4.156 1.00 0.00 N ATOM 93 CA GLY A 25 -2.595 -3.676 -3.270 1.00 0.00 C ATOM 94 C GLY A 25 -2.543 -4.968 -4.082 1.00 0.00 C ATOM 95 O GLY A 25 -3.065 -5.052 -5.175 1.00 0.00 O ATOM 0 H GLY A 25 -3.326 -2.310 -4.742 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.775 -3.661 -2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.521 -3.641 -2.696 1.00 0.00 H new ATOM 99 N GLY A 26 -1.927 -5.984 -3.537 1.00 0.00 N ATOM 100 CA GLY A 26 -1.839 -7.287 -4.253 1.00 0.00 C ATOM 101 C GLY A 26 -1.108 -7.091 -5.575 1.00 0.00 C ATOM 102 O GLY A 26 -1.408 -7.726 -6.566 1.00 0.00 O ATOM 0 H GLY A 26 -1.479 -5.965 -2.621 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.312 -8.017 -3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.838 -7.684 -4.433 1.00 0.00 H new ATOM 106 N LEU A 27 -0.155 -6.208 -5.596 1.00 0.00 N ATOM 107 CA LEU A 27 0.595 -5.956 -6.848 1.00 0.00 C ATOM 108 C LEU A 27 1.550 -7.117 -7.129 1.00 0.00 C ATOM 109 O LEU A 27 2.072 -7.736 -6.223 1.00 0.00 O ATOM 110 CB LEU A 27 1.333 -4.624 -6.610 1.00 0.00 C ATOM 111 CG LEU A 27 2.826 -4.851 -6.347 1.00 0.00 C ATOM 112 CD1 LEU A 27 3.529 -3.499 -6.219 1.00 0.00 C ATOM 113 CD2 LEU A 27 3.002 -5.639 -5.048 1.00 0.00 C ATOM 0 H LEU A 27 0.137 -5.648 -4.795 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.047 -5.886 -7.726 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.209 -3.977 -7.479 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.887 -4.106 -5.761 1.00 0.00 H new ATOM 0 HG LEU A 27 3.260 -5.413 -7.174 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.591 -3.657 -6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.404 -2.935 -7.143 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.094 -2.940 -5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.064 -5.800 -4.861 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.569 -5.077 -4.220 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.499 -6.602 -5.135 1.00 0.00 H new ATOM 125 N SER A 28 1.768 -7.420 -8.377 1.00 0.00 N ATOM 126 CA SER A 28 2.683 -8.545 -8.726 1.00 0.00 C ATOM 127 C SER A 28 3.896 -8.550 -7.796 1.00 0.00 C ATOM 128 O SER A 28 4.513 -7.529 -7.559 1.00 0.00 O ATOM 129 CB SER A 28 3.112 -8.275 -10.167 1.00 0.00 C ATOM 130 OG SER A 28 2.685 -9.349 -10.994 1.00 0.00 O ATOM 0 H SER A 28 1.352 -6.937 -9.173 1.00 0.00 H new ATOM 0 HA SER A 28 2.200 -9.517 -8.620 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.680 -7.337 -10.517 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.195 -8.167 -10.222 1.00 0.00 H new ATOM 0 HG SER A 28 3.307 -9.452 -11.744 1.00 0.00 H new ATOM 136 N TRP A 29 4.242 -9.689 -7.263 1.00 0.00 N ATOM 137 CA TRP A 29 5.413 -9.755 -6.345 1.00 0.00 C ATOM 138 C TRP A 29 6.724 -9.700 -7.140 1.00 0.00 C ATOM 139 O TRP A 29 7.799 -9.848 -6.592 1.00 0.00 O ATOM 140 CB TRP A 29 5.272 -11.091 -5.606 1.00 0.00 C ATOM 141 CG TRP A 29 5.332 -12.231 -6.577 1.00 0.00 C ATOM 142 CD1 TRP A 29 5.341 -12.112 -7.925 1.00 0.00 C ATOM 143 CD2 TRP A 29 5.389 -13.660 -6.294 1.00 0.00 C ATOM 144 NE1 TRP A 29 5.402 -13.375 -8.485 1.00 0.00 N ATOM 145 CE2 TRP A 29 5.433 -14.362 -7.521 1.00 0.00 C ATOM 146 CE3 TRP A 29 5.405 -14.408 -5.102 1.00 0.00 C ATOM 147 CZ2 TRP A 29 5.492 -15.755 -7.566 1.00 0.00 C ATOM 148 CZ3 TRP A 29 5.465 -15.810 -5.144 1.00 0.00 C ATOM 149 CH2 TRP A 29 5.508 -16.483 -6.374 1.00 0.00 C ATOM 0 H TRP A 29 3.765 -10.576 -7.423 1.00 0.00 H new ATOM 0 HA TRP A 29 5.438 -8.914 -5.652 1.00 0.00 H new ATOM 0 HB2 TRP A 29 6.067 -11.191 -4.867 1.00 0.00 H new ATOM 0 HB3 TRP A 29 4.327 -11.116 -5.063 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.306 -11.182 -8.474 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.422 -13.555 -9.489 1.00 0.00 H new ATOM 0 HE3 TRP A 29 5.371 -13.900 -4.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 5.525 -16.267 -8.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.478 -16.374 -4.223 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.553 -17.562 -6.399 1.00 0.00 H new ATOM 160 N GLN A 30 6.644 -9.487 -8.427 1.00 0.00 N ATOM 161 CA GLN A 30 7.873 -9.418 -9.250 1.00 0.00 C ATOM 162 C GLN A 30 7.928 -8.098 -10.020 1.00 0.00 C ATOM 163 O GLN A 30 8.940 -7.732 -10.584 1.00 0.00 O ATOM 164 CB GLN A 30 7.774 -10.599 -10.216 1.00 0.00 C ATOM 165 CG GLN A 30 6.781 -10.259 -11.334 1.00 0.00 C ATOM 166 CD GLN A 30 6.730 -11.409 -12.342 1.00 0.00 C ATOM 167 OE1 GLN A 30 6.923 -12.631 -11.927 1.00 0.00 O flip ATOM 168 NE2 GLN A 30 6.512 -11.193 -13.517 1.00 0.00 N flip ATOM 0 H GLN A 30 5.772 -9.358 -8.941 1.00 0.00 H new ATOM 0 HA GLN A 30 8.776 -9.464 -8.641 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.754 -10.820 -10.639 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.448 -11.492 -9.684 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.790 -10.086 -10.914 1.00 0.00 H new ATOM 0 HG3 GLN A 30 7.081 -9.338 -11.833 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.361 -10.237 -13.840 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.480 -11.967 -14.180 1.00 0.00 H new ATOM 177 N THR A 31 6.840 -7.394 -10.052 1.00 0.00 N ATOM 178 CA THR A 31 6.801 -6.104 -10.787 1.00 0.00 C ATOM 179 C THR A 31 7.928 -5.189 -10.315 1.00 0.00 C ATOM 180 O THR A 31 8.822 -5.602 -9.602 1.00 0.00 O ATOM 181 CB THR A 31 5.441 -5.492 -10.447 1.00 0.00 C ATOM 182 OG1 THR A 31 5.261 -4.298 -11.199 1.00 0.00 O ATOM 183 CG2 THR A 31 5.384 -5.169 -8.953 1.00 0.00 C ATOM 0 H THR A 31 5.966 -7.657 -9.597 1.00 0.00 H new ATOM 0 HA THR A 31 6.931 -6.241 -11.860 1.00 0.00 H new ATOM 0 HB THR A 31 4.650 -6.201 -10.693 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.389 -3.905 -10.984 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.415 -4.733 -8.712 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.524 -6.084 -8.377 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.173 -4.460 -8.704 1.00 0.00 H new ATOM 191 N THR A 32 7.887 -3.947 -10.702 1.00 0.00 N ATOM 192 CA THR A 32 8.951 -2.998 -10.268 1.00 0.00 C ATOM 193 C THR A 32 8.348 -1.607 -10.055 1.00 0.00 C ATOM 194 O THR A 32 7.174 -1.390 -10.286 1.00 0.00 O ATOM 195 CB THR A 32 9.983 -3.005 -11.405 1.00 0.00 C ATOM 196 OG1 THR A 32 11.258 -2.649 -10.884 1.00 0.00 O ATOM 197 CG2 THR A 32 9.579 -2.009 -12.494 1.00 0.00 C ATOM 0 H THR A 32 7.164 -3.546 -11.300 1.00 0.00 H new ATOM 0 HA THR A 32 9.413 -3.281 -9.322 1.00 0.00 H new ATOM 0 HB THR A 32 10.027 -4.003 -11.840 1.00 0.00 H new ATOM 0 HG1 THR A 32 11.920 -2.654 -11.607 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.319 -2.024 -13.294 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.604 -2.285 -12.896 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.525 -1.007 -12.069 1.00 0.00 H new ATOM 205 N GLN A 33 9.129 -0.669 -9.598 1.00 0.00 N ATOM 206 CA GLN A 33 8.583 0.691 -9.352 1.00 0.00 C ATOM 207 C GLN A 33 8.300 1.414 -10.663 1.00 0.00 C ATOM 208 O GLN A 33 7.162 1.596 -11.038 1.00 0.00 O ATOM 209 CB GLN A 33 9.652 1.431 -8.542 1.00 0.00 C ATOM 210 CG GLN A 33 10.264 0.487 -7.503 1.00 0.00 C ATOM 211 CD GLN A 33 10.828 1.304 -6.338 1.00 0.00 C ATOM 212 OE1 GLN A 33 11.984 1.170 -5.991 1.00 0.00 O ATOM 213 NE2 GLN A 33 10.054 2.149 -5.714 1.00 0.00 N ATOM 0 H GLN A 33 10.120 -0.786 -9.385 1.00 0.00 H new ATOM 0 HA GLN A 33 7.635 0.645 -8.816 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.429 1.807 -9.207 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.211 2.296 -8.046 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.509 -0.210 -7.140 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.054 -0.109 -7.959 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.083 2.262 -6.005 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.420 2.697 -4.935 1.00 0.00 H new ATOM 222 N GLU A 34 9.311 1.841 -11.366 1.00 0.00 N ATOM 223 CA GLU A 34 9.042 2.553 -12.642 1.00 0.00 C ATOM 224 C GLU A 34 8.000 1.784 -13.441 1.00 0.00 C ATOM 225 O GLU A 34 6.987 2.322 -13.829 1.00 0.00 O ATOM 226 CB GLU A 34 10.373 2.606 -13.382 1.00 0.00 C ATOM 227 CG GLU A 34 10.568 4.016 -13.934 1.00 0.00 C ATOM 228 CD GLU A 34 10.796 3.948 -15.445 1.00 0.00 C ATOM 229 OE1 GLU A 34 11.203 2.898 -15.915 1.00 0.00 O ATOM 230 OE2 GLU A 34 10.560 4.946 -16.105 1.00 0.00 O ATOM 0 H GLU A 34 10.294 1.730 -11.117 1.00 0.00 H new ATOM 0 HA GLU A 34 8.651 3.558 -12.481 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.190 2.347 -12.709 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.384 1.877 -14.193 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.693 4.627 -13.715 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.419 4.493 -13.449 1.00 0.00 H new ATOM 237 N GLY A 35 8.223 0.521 -13.660 1.00 0.00 N ATOM 238 CA GLY A 35 7.220 -0.285 -14.406 1.00 0.00 C ATOM 239 C GLY A 35 5.848 0.023 -13.823 1.00 0.00 C ATOM 240 O GLY A 35 4.849 0.054 -14.519 1.00 0.00 O ATOM 0 H GLY A 35 9.053 0.013 -13.356 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.247 -0.041 -15.468 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.443 -1.348 -14.318 1.00 0.00 H new ATOM 244 N LEU A 36 5.793 0.295 -12.548 1.00 0.00 N ATOM 245 CA LEU A 36 4.500 0.637 -11.936 1.00 0.00 C ATOM 246 C LEU A 36 4.191 2.094 -12.294 1.00 0.00 C ATOM 247 O LEU A 36 3.070 2.447 -12.601 1.00 0.00 O ATOM 248 CB LEU A 36 4.725 0.416 -10.433 1.00 0.00 C ATOM 249 CG LEU A 36 4.215 1.604 -9.631 1.00 0.00 C ATOM 250 CD1 LEU A 36 2.731 1.808 -9.935 1.00 0.00 C ATOM 251 CD2 LEU A 36 4.412 1.316 -8.147 1.00 0.00 C ATOM 0 H LEU A 36 6.591 0.293 -11.913 1.00 0.00 H new ATOM 0 HA LEU A 36 3.650 0.044 -12.275 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.213 -0.491 -10.113 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.787 0.268 -10.237 1.00 0.00 H new ATOM 0 HG LEU A 36 4.762 2.508 -9.898 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.356 2.658 -9.364 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.601 2.000 -11.000 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.176 0.912 -9.658 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.050 2.161 -7.561 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.855 0.420 -7.873 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.472 1.161 -7.944 1.00 0.00 H new ATOM 263 N ARG A 37 5.191 2.936 -12.282 1.00 0.00 N ATOM 264 CA ARG A 37 4.966 4.355 -12.651 1.00 0.00 C ATOM 265 C ARG A 37 4.453 4.404 -14.076 1.00 0.00 C ATOM 266 O ARG A 37 3.760 5.312 -14.485 1.00 0.00 O ATOM 267 CB ARG A 37 6.337 5.017 -12.550 1.00 0.00 C ATOM 268 CG ARG A 37 6.958 4.676 -11.200 1.00 0.00 C ATOM 269 CD ARG A 37 8.111 5.637 -10.912 1.00 0.00 C ATOM 270 NE ARG A 37 8.928 4.956 -9.869 1.00 0.00 N ATOM 271 CZ ARG A 37 9.733 5.650 -9.111 1.00 0.00 C ATOM 272 NH1 ARG A 37 10.135 6.831 -9.493 1.00 0.00 N ATOM 273 NH2 ARG A 37 10.135 5.161 -7.969 1.00 0.00 N ATOM 0 H ARG A 37 6.151 2.698 -12.032 1.00 0.00 H new ATOM 0 HA ARG A 37 4.239 4.856 -12.012 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.982 4.672 -13.358 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.242 6.097 -12.658 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.206 4.747 -10.414 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.320 3.648 -11.203 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.698 5.830 -11.810 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.743 6.600 -10.559 1.00 0.00 H new ATOM 0 HE ARG A 37 8.858 3.946 -9.747 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.820 7.213 -10.385 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.764 7.372 -8.900 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.820 4.238 -7.670 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.764 5.702 -7.376 1.00 0.00 H new ATOM 287 N GLU A 38 4.798 3.407 -14.821 1.00 0.00 N ATOM 288 CA GLU A 38 4.355 3.327 -16.229 1.00 0.00 C ATOM 289 C GLU A 38 2.976 2.687 -16.273 1.00 0.00 C ATOM 290 O GLU A 38 2.235 2.837 -17.225 1.00 0.00 O ATOM 291 CB GLU A 38 5.374 2.432 -16.945 1.00 0.00 C ATOM 292 CG GLU A 38 6.773 2.658 -16.371 1.00 0.00 C ATOM 293 CD GLU A 38 7.760 2.921 -17.510 1.00 0.00 C ATOM 294 OE1 GLU A 38 7.733 4.015 -18.049 1.00 0.00 O ATOM 295 OE2 GLU A 38 8.525 2.024 -17.823 1.00 0.00 O ATOM 0 H GLU A 38 5.379 2.629 -14.510 1.00 0.00 H new ATOM 0 HA GLU A 38 4.296 4.308 -16.700 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.092 1.385 -16.832 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.372 2.649 -18.013 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.762 3.504 -15.683 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.087 1.785 -15.798 1.00 0.00 H new ATOM 302 N TYR A 39 2.628 1.964 -15.244 1.00 0.00 N ATOM 303 CA TYR A 39 1.295 1.305 -15.233 1.00 0.00 C ATOM 304 C TYR A 39 0.205 2.301 -14.842 1.00 0.00 C ATOM 305 O TYR A 39 -0.950 2.137 -15.177 1.00 0.00 O ATOM 306 CB TYR A 39 1.380 0.186 -14.198 1.00 0.00 C ATOM 307 CG TYR A 39 0.112 -0.634 -14.280 1.00 0.00 C ATOM 308 CD1 TYR A 39 -1.068 -0.160 -13.689 1.00 0.00 C ATOM 309 CD2 TYR A 39 0.111 -1.856 -14.962 1.00 0.00 C ATOM 310 CE1 TYR A 39 -2.248 -0.912 -13.782 1.00 0.00 C ATOM 311 CE2 TYR A 39 -1.067 -2.608 -15.050 1.00 0.00 C ATOM 312 CZ TYR A 39 -2.247 -2.135 -14.462 1.00 0.00 C ATOM 313 OH TYR A 39 -3.408 -2.874 -14.554 1.00 0.00 O ATOM 0 H TYR A 39 3.204 1.803 -14.418 1.00 0.00 H new ATOM 0 HA TYR A 39 1.041 0.919 -16.220 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.251 -0.441 -14.388 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.499 0.602 -13.198 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.068 0.783 -13.163 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.019 -2.219 -15.421 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.158 -0.547 -13.329 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.066 -3.554 -15.572 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.991 -2.484 -15.239 1.00 0.00 H new ATOM 323 N PHE A 40 0.565 3.334 -14.137 1.00 0.00 N ATOM 324 CA PHE A 40 -0.446 4.344 -13.725 1.00 0.00 C ATOM 325 C PHE A 40 -0.134 5.671 -14.410 1.00 0.00 C ATOM 326 O PHE A 40 -0.978 6.536 -14.534 1.00 0.00 O ATOM 327 CB PHE A 40 -0.300 4.459 -12.208 1.00 0.00 C ATOM 328 CG PHE A 40 -1.092 3.358 -11.546 1.00 0.00 C ATOM 329 CD1 PHE A 40 -2.491 3.373 -11.602 1.00 0.00 C ATOM 330 CD2 PHE A 40 -0.429 2.321 -10.881 1.00 0.00 C ATOM 331 CE1 PHE A 40 -3.227 2.352 -10.992 1.00 0.00 C ATOM 332 CE2 PHE A 40 -1.164 1.298 -10.271 1.00 0.00 C ATOM 333 CZ PHE A 40 -2.563 1.314 -10.325 1.00 0.00 C ATOM 0 H PHE A 40 1.518 3.523 -13.827 1.00 0.00 H new ATOM 0 HA PHE A 40 -1.463 4.068 -14.002 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.750 4.387 -11.926 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.655 5.432 -11.870 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.002 4.173 -12.116 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.650 2.310 -10.838 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.306 2.364 -11.035 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.652 0.497 -9.759 1.00 0.00 H new ATOM 0 HZ PHE A 40 -3.131 0.526 -9.852 1.00 0.00 H new ATOM 343 N GLY A 41 1.075 5.825 -14.873 1.00 0.00 N ATOM 344 CA GLY A 41 1.446 7.084 -15.572 1.00 0.00 C ATOM 345 C GLY A 41 0.914 7.025 -17.005 1.00 0.00 C ATOM 346 O GLY A 41 1.023 7.972 -17.759 1.00 0.00 O ATOM 0 H GLY A 41 1.821 5.133 -14.797 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.028 7.944 -15.049 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.529 7.209 -15.576 1.00 0.00 H new ATOM 350 N GLN A 42 0.335 5.916 -17.385 1.00 0.00 N ATOM 351 CA GLN A 42 -0.205 5.787 -18.761 1.00 0.00 C ATOM 352 C GLN A 42 -1.412 6.707 -18.938 1.00 0.00 C ATOM 353 O GLN A 42 -1.467 7.508 -19.851 1.00 0.00 O ATOM 354 CB GLN A 42 -0.622 4.320 -18.892 1.00 0.00 C ATOM 355 CG GLN A 42 -1.377 4.120 -20.208 1.00 0.00 C ATOM 356 CD GLN A 42 -1.281 2.653 -20.636 1.00 0.00 C ATOM 357 OE1 GLN A 42 -0.534 2.319 -21.534 1.00 0.00 O ATOM 358 NE2 GLN A 42 -2.011 1.758 -20.028 1.00 0.00 N ATOM 0 H GLN A 42 0.215 5.093 -16.795 1.00 0.00 H new ATOM 0 HA GLN A 42 0.525 6.069 -19.520 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.258 3.677 -18.864 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -1.253 4.034 -18.051 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -2.422 4.407 -20.087 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -0.957 4.763 -20.981 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -2.638 2.038 -19.274 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -1.954 0.778 -20.307 1.00 0.00 H new ATOM 367 N PHE A 43 -2.378 6.606 -18.066 1.00 0.00 N ATOM 368 CA PHE A 43 -3.575 7.490 -18.187 1.00 0.00 C ATOM 369 C PHE A 43 -3.459 8.673 -17.225 1.00 0.00 C ATOM 370 O PHE A 43 -4.394 9.424 -17.034 1.00 0.00 O ATOM 371 CB PHE A 43 -4.796 6.623 -17.840 1.00 0.00 C ATOM 372 CG PHE A 43 -4.501 5.685 -16.685 1.00 0.00 C ATOM 373 CD1 PHE A 43 -3.799 6.133 -15.556 1.00 0.00 C ATOM 374 CD2 PHE A 43 -4.950 4.359 -16.744 1.00 0.00 C ATOM 375 CE1 PHE A 43 -3.546 5.255 -14.496 1.00 0.00 C ATOM 376 CE2 PHE A 43 -4.698 3.484 -15.682 1.00 0.00 C ATOM 377 CZ PHE A 43 -3.996 3.931 -14.558 1.00 0.00 C ATOM 0 H PHE A 43 -2.392 5.955 -17.281 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.665 7.901 -19.193 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.638 7.265 -17.583 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -5.092 6.043 -18.714 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -3.454 7.155 -15.505 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.492 4.012 -17.611 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.003 5.600 -13.629 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.046 2.463 -15.730 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.801 3.255 -13.738 1.00 0.00 H new ATOM 387 N GLY A 44 -2.316 8.845 -16.615 1.00 0.00 N ATOM 388 CA GLY A 44 -2.147 9.982 -15.667 1.00 0.00 C ATOM 389 C GLY A 44 -0.675 10.395 -15.613 1.00 0.00 C ATOM 390 O GLY A 44 -0.077 10.738 -16.614 1.00 0.00 O ATOM 0 H GLY A 44 -1.496 8.250 -16.732 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.760 10.826 -15.984 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.490 9.694 -14.673 1.00 0.00 H new ATOM 394 N GLU A 45 -0.087 10.358 -14.450 1.00 0.00 N ATOM 395 CA GLU A 45 1.342 10.740 -14.318 1.00 0.00 C ATOM 396 C GLU A 45 1.832 10.422 -12.904 1.00 0.00 C ATOM 397 O GLU A 45 1.314 10.928 -11.929 1.00 0.00 O ATOM 398 CB GLU A 45 1.386 12.244 -14.587 1.00 0.00 C ATOM 399 CG GLU A 45 0.775 12.991 -13.401 1.00 0.00 C ATOM 400 CD GLU A 45 0.178 14.315 -13.884 1.00 0.00 C ATOM 401 OE1 GLU A 45 -0.336 14.341 -14.990 1.00 0.00 O ATOM 402 OE2 GLU A 45 0.247 15.279 -13.140 1.00 0.00 O ATOM 0 H GLU A 45 -0.540 10.077 -13.581 1.00 0.00 H new ATOM 0 HA GLU A 45 1.985 10.196 -15.010 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.415 12.567 -14.743 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.837 12.477 -15.499 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.003 12.381 -12.932 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.537 13.178 -12.644 1.00 0.00 H new ATOM 409 N VAL A 46 2.815 9.573 -12.786 1.00 0.00 N ATOM 410 CA VAL A 46 3.323 9.207 -11.434 1.00 0.00 C ATOM 411 C VAL A 46 4.500 10.096 -11.028 1.00 0.00 C ATOM 412 O VAL A 46 5.499 10.177 -11.714 1.00 0.00 O ATOM 413 CB VAL A 46 3.771 7.753 -11.569 1.00 0.00 C ATOM 414 CG1 VAL A 46 4.170 7.210 -10.196 1.00 0.00 C ATOM 415 CG2 VAL A 46 2.620 6.918 -12.134 1.00 0.00 C ATOM 0 H VAL A 46 3.288 9.117 -13.566 1.00 0.00 H new ATOM 0 HA VAL A 46 2.563 9.339 -10.664 1.00 0.00 H new ATOM 0 HB VAL A 46 4.627 7.697 -12.242 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.489 6.172 -10.294 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.989 7.805 -9.793 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.316 7.265 -9.521 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.937 5.880 -12.231 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.765 6.974 -11.461 1.00 0.00 H new ATOM 0 HG23 VAL A 46 2.337 7.304 -13.113 1.00 0.00 H new ATOM 425 N LYS A 47 4.392 10.752 -9.903 1.00 0.00 N ATOM 426 CA LYS A 47 5.505 11.624 -9.434 1.00 0.00 C ATOM 427 C LYS A 47 6.490 10.790 -8.611 1.00 0.00 C ATOM 428 O LYS A 47 7.677 11.046 -8.592 1.00 0.00 O ATOM 429 CB LYS A 47 4.838 12.683 -8.556 1.00 0.00 C ATOM 430 CG LYS A 47 5.177 14.078 -9.086 1.00 0.00 C ATOM 431 CD LYS A 47 4.185 15.094 -8.518 1.00 0.00 C ATOM 432 CE LYS A 47 4.949 16.268 -7.903 1.00 0.00 C ATOM 433 NZ LYS A 47 3.897 17.233 -7.479 1.00 0.00 N ATOM 0 H LYS A 47 3.579 10.721 -9.288 1.00 0.00 H new ATOM 0 HA LYS A 47 6.062 12.075 -10.256 1.00 0.00 H new ATOM 0 HB2 LYS A 47 3.758 12.538 -8.551 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.178 12.582 -7.525 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.194 14.349 -8.803 1.00 0.00 H new ATOM 0 HG3 LYS A 47 5.137 14.085 -10.175 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.523 15.451 -9.307 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.556 14.621 -7.764 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.553 15.945 -7.055 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.629 16.718 -8.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 4.344 18.067 -7.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.342 17.528 -8.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.269 16.779 -6.786 1.00 0.00 H new ATOM 447 N GLU A 48 5.997 9.789 -7.934 1.00 0.00 N ATOM 448 CA GLU A 48 6.887 8.922 -7.111 1.00 0.00 C ATOM 449 C GLU A 48 6.093 7.721 -6.587 1.00 0.00 C ATOM 450 O GLU A 48 4.895 7.795 -6.398 1.00 0.00 O ATOM 451 CB GLU A 48 7.355 9.809 -5.956 1.00 0.00 C ATOM 452 CG GLU A 48 6.171 10.131 -5.043 1.00 0.00 C ATOM 453 CD GLU A 48 6.569 11.235 -4.060 1.00 0.00 C ATOM 454 OE1 GLU A 48 7.734 11.290 -3.700 1.00 0.00 O ATOM 455 OE2 GLU A 48 5.703 12.007 -3.684 1.00 0.00 O ATOM 0 H GLU A 48 5.010 9.533 -7.916 1.00 0.00 H new ATOM 0 HA GLU A 48 7.730 8.528 -7.679 1.00 0.00 H new ATOM 0 HB2 GLU A 48 8.137 9.303 -5.389 1.00 0.00 H new ATOM 0 HB3 GLU A 48 7.789 10.730 -6.345 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.316 10.451 -5.638 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.865 9.238 -4.499 1.00 0.00 H new ATOM 462 N CYS A 49 6.743 6.612 -6.361 1.00 0.00 N ATOM 463 CA CYS A 49 6.009 5.412 -5.861 1.00 0.00 C ATOM 464 C CYS A 49 6.916 4.557 -4.974 1.00 0.00 C ATOM 465 O CYS A 49 8.116 4.745 -4.933 1.00 0.00 O ATOM 466 CB CYS A 49 5.625 4.641 -7.124 1.00 0.00 C ATOM 467 SG CYS A 49 7.118 3.989 -7.909 1.00 0.00 S ATOM 0 H CYS A 49 7.745 6.484 -6.500 1.00 0.00 H new ATOM 0 HA CYS A 49 5.143 5.682 -5.257 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.947 3.825 -6.873 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.094 5.295 -7.815 1.00 0.00 H new ATOM 0 HG CYS A 49 6.785 3.160 -8.854 1.00 0.00 H new ATOM 473 N LEU A 50 6.353 3.613 -4.267 1.00 0.00 N ATOM 474 CA LEU A 50 7.190 2.747 -3.392 1.00 0.00 C ATOM 475 C LEU A 50 6.663 1.304 -3.403 1.00 0.00 C ATOM 476 O LEU A 50 5.527 1.042 -3.081 1.00 0.00 O ATOM 477 CB LEU A 50 7.118 3.402 -1.998 1.00 0.00 C ATOM 478 CG LEU A 50 6.328 2.549 -0.994 1.00 0.00 C ATOM 479 CD1 LEU A 50 7.093 1.258 -0.697 1.00 0.00 C ATOM 480 CD2 LEU A 50 6.158 3.344 0.300 1.00 0.00 C ATOM 0 H LEU A 50 5.354 3.406 -4.259 1.00 0.00 H new ATOM 0 HA LEU A 50 8.224 2.674 -3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.128 3.561 -1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.652 4.384 -2.084 1.00 0.00 H new ATOM 0 HG LEU A 50 5.353 2.299 -1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.529 0.656 0.016 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.228 0.695 -1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 50 8.068 1.502 -0.274 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.598 2.749 1.022 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.139 3.585 0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.616 4.266 0.092 1.00 0.00 H new ATOM 492 N VAL A 51 7.491 0.367 -3.764 1.00 0.00 N ATOM 493 CA VAL A 51 7.042 -1.058 -3.791 1.00 0.00 C ATOM 494 C VAL A 51 7.629 -1.823 -2.606 1.00 0.00 C ATOM 495 O VAL A 51 8.784 -1.668 -2.264 1.00 0.00 O ATOM 496 CB VAL A 51 7.577 -1.617 -5.109 1.00 0.00 C ATOM 497 CG1 VAL A 51 7.320 -3.125 -5.171 1.00 0.00 C ATOM 498 CG2 VAL A 51 6.863 -0.932 -6.275 1.00 0.00 C ATOM 0 H VAL A 51 8.460 0.522 -4.042 1.00 0.00 H new ATOM 0 HA VAL A 51 5.958 -1.149 -3.719 1.00 0.00 H new ATOM 0 HB VAL A 51 8.649 -1.431 -5.174 1.00 0.00 H new ATOM 0 HG11 VAL A 51 7.702 -3.521 -6.112 1.00 0.00 H new ATOM 0 HG12 VAL A 51 7.826 -3.615 -4.339 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.249 -3.314 -5.107 1.00 0.00 H new ATOM 0 HG21 VAL A 51 7.242 -1.328 -7.217 1.00 0.00 H new ATOM 0 HG22 VAL A 51 5.792 -1.121 -6.207 1.00 0.00 H new ATOM 0 HG23 VAL A 51 7.046 0.142 -6.233 1.00 0.00 H new ATOM 508 N MET A 52 6.838 -2.645 -1.972 1.00 0.00 N ATOM 509 CA MET A 52 7.346 -3.412 -0.809 1.00 0.00 C ATOM 510 C MET A 52 6.911 -4.881 -0.916 1.00 0.00 C ATOM 511 O MET A 52 5.858 -5.196 -1.442 1.00 0.00 O ATOM 512 CB MET A 52 6.710 -2.718 0.402 1.00 0.00 C ATOM 513 CG MET A 52 6.345 -3.740 1.479 1.00 0.00 C ATOM 514 SD MET A 52 6.393 -2.945 3.105 1.00 0.00 S ATOM 515 CE MET A 52 6.144 -4.438 4.097 1.00 0.00 C ATOM 0 H MET A 52 5.862 -2.816 -2.212 1.00 0.00 H new ATOM 0 HA MET A 52 8.434 -3.426 -0.742 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.402 -1.982 0.811 1.00 0.00 H new ATOM 0 HB3 MET A 52 5.817 -2.176 0.090 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.351 -4.145 1.289 1.00 0.00 H new ATOM 0 HG3 MET A 52 7.041 -4.578 1.451 1.00 0.00 H new ATOM 0 HE1 MET A 52 5.755 -4.163 5.077 1.00 0.00 H new ATOM 0 HE2 MET A 52 5.432 -5.094 3.595 1.00 0.00 H new ATOM 0 HE3 MET A 52 7.094 -4.958 4.217 1.00 0.00 H new ATOM 689 N GLY A 62 2.662 -7.780 -0.631 1.00 0.00 N ATOM 690 CA GLY A 62 2.898 -7.471 -2.065 1.00 0.00 C ATOM 691 C GLY A 62 2.109 -6.223 -2.444 1.00 0.00 C ATOM 692 O GLY A 62 1.039 -6.305 -3.015 1.00 0.00 O ATOM 0 HA2 GLY A 62 3.961 -7.313 -2.245 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.591 -8.313 -2.686 1.00 0.00 H new ATOM 696 N PHE A 63 2.624 -5.066 -2.135 1.00 0.00 N ATOM 697 CA PHE A 63 1.886 -3.821 -2.490 1.00 0.00 C ATOM 698 C PHE A 63 2.865 -2.682 -2.749 1.00 0.00 C ATOM 699 O PHE A 63 4.060 -2.886 -2.845 1.00 0.00 O ATOM 700 CB PHE A 63 1.004 -3.508 -1.282 1.00 0.00 C ATOM 701 CG PHE A 63 1.837 -3.499 -0.022 1.00 0.00 C ATOM 702 CD1 PHE A 63 2.250 -4.706 0.557 1.00 0.00 C ATOM 703 CD2 PHE A 63 2.186 -2.282 0.574 1.00 0.00 C ATOM 704 CE1 PHE A 63 3.011 -4.694 1.732 1.00 0.00 C ATOM 705 CE2 PHE A 63 2.950 -2.270 1.748 1.00 0.00 C ATOM 706 CZ PHE A 63 3.360 -3.475 2.327 1.00 0.00 C ATOM 0 H PHE A 63 3.514 -4.928 -1.657 1.00 0.00 H new ATOM 0 HA PHE A 63 1.294 -3.944 -3.397 1.00 0.00 H new ATOM 0 HB2 PHE A 63 0.521 -2.540 -1.415 1.00 0.00 H new ATOM 0 HB3 PHE A 63 0.211 -4.251 -1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.981 -5.645 0.097 1.00 0.00 H new ATOM 0 HD2 PHE A 63 1.866 -1.352 0.129 1.00 0.00 H new ATOM 0 HE1 PHE A 63 3.329 -5.624 2.179 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.222 -1.330 2.206 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.946 -3.466 3.234 1.00 0.00 H new ATOM 716 N GLY A 64 2.373 -1.481 -2.868 1.00 0.00 N ATOM 717 CA GLY A 64 3.286 -0.339 -3.127 1.00 0.00 C ATOM 718 C GLY A 64 2.550 0.985 -2.924 1.00 0.00 C ATOM 719 O GLY A 64 1.514 1.051 -2.292 1.00 0.00 O ATOM 0 H GLY A 64 1.384 -1.244 -2.797 1.00 0.00 H new ATOM 0 HA2 GLY A 64 4.145 -0.392 -2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.671 -0.396 -4.145 1.00 0.00 H new ATOM 723 N PHE A 65 3.097 2.039 -3.454 1.00 0.00 N ATOM 724 CA PHE A 65 2.480 3.381 -3.310 1.00 0.00 C ATOM 725 C PHE A 65 2.745 4.189 -4.574 1.00 0.00 C ATOM 726 O PHE A 65 3.792 4.077 -5.173 1.00 0.00 O ATOM 727 CB PHE A 65 3.205 4.003 -2.123 1.00 0.00 C ATOM 728 CG PHE A 65 2.470 3.680 -0.844 1.00 0.00 C ATOM 729 CD1 PHE A 65 1.184 4.190 -0.609 1.00 0.00 C ATOM 730 CD2 PHE A 65 3.085 2.873 0.117 1.00 0.00 C ATOM 731 CE1 PHE A 65 0.524 3.889 0.588 1.00 0.00 C ATOM 732 CE2 PHE A 65 2.427 2.575 1.311 1.00 0.00 C ATOM 733 CZ PHE A 65 1.149 3.082 1.547 1.00 0.00 C ATOM 0 H PHE A 65 3.964 2.025 -3.992 1.00 0.00 H new ATOM 0 HA PHE A 65 1.401 3.346 -3.160 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.226 3.625 -2.071 1.00 0.00 H new ATOM 0 HB3 PHE A 65 3.271 5.083 -2.252 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.705 4.813 -1.350 1.00 0.00 H new ATOM 0 HD2 PHE A 65 4.074 2.478 -0.065 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.466 4.279 0.772 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.907 1.952 2.052 1.00 0.00 H new ATOM 0 HZ PHE A 65 0.640 2.852 2.471 1.00 0.00 H new ATOM 743 N VAL A 66 1.816 4.990 -5.002 1.00 0.00 N ATOM 744 CA VAL A 66 2.054 5.772 -6.242 1.00 0.00 C ATOM 745 C VAL A 66 1.339 7.125 -6.176 1.00 0.00 C ATOM 746 O VAL A 66 0.163 7.236 -6.462 1.00 0.00 O ATOM 747 CB VAL A 66 1.488 4.889 -7.354 1.00 0.00 C ATOM 748 CG1 VAL A 66 1.906 5.447 -8.716 1.00 0.00 C ATOM 749 CG2 VAL A 66 2.039 3.463 -7.189 1.00 0.00 C ATOM 0 H VAL A 66 0.912 5.137 -4.554 1.00 0.00 H new ATOM 0 HA VAL A 66 3.107 6.005 -6.401 1.00 0.00 H new ATOM 0 HB VAL A 66 0.400 4.873 -7.294 1.00 0.00 H new ATOM 0 HG11 VAL A 66 1.501 4.816 -9.507 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.521 6.461 -8.828 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.994 5.462 -8.785 1.00 0.00 H new ATOM 0 HG21 VAL A 66 1.641 2.825 -7.978 1.00 0.00 H new ATOM 0 HG22 VAL A 66 3.127 3.484 -7.254 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.741 3.068 -6.218 1.00 0.00 H new ATOM 759 N THR A 67 2.048 8.156 -5.803 1.00 0.00 N ATOM 760 CA THR A 67 1.420 9.507 -5.718 1.00 0.00 C ATOM 761 C THR A 67 1.348 10.137 -7.110 1.00 0.00 C ATOM 762 O THR A 67 1.884 11.202 -7.349 1.00 0.00 O ATOM 763 CB THR A 67 2.345 10.323 -4.811 1.00 0.00 C ATOM 764 OG1 THR A 67 2.605 9.595 -3.618 1.00 0.00 O ATOM 765 CG2 THR A 67 1.677 11.656 -4.467 1.00 0.00 C ATOM 0 H THR A 67 3.036 8.122 -5.553 1.00 0.00 H new ATOM 0 HA THR A 67 0.403 9.466 -5.328 1.00 0.00 H new ATOM 0 HB THR A 67 3.285 10.514 -5.328 1.00 0.00 H new ATOM 0 HG1 THR A 67 3.198 10.117 -3.039 1.00 0.00 H new ATOM 0 HG21 THR A 67 2.335 12.237 -3.821 1.00 0.00 H new ATOM 0 HG22 THR A 67 1.484 12.213 -5.384 1.00 0.00 H new ATOM 0 HG23 THR A 67 0.735 11.469 -3.951 1.00 0.00 H new ATOM 773 N PHE A 68 0.692 9.487 -8.030 1.00 0.00 N ATOM 774 CA PHE A 68 0.589 10.049 -9.407 1.00 0.00 C ATOM 775 C PHE A 68 -0.534 11.086 -9.483 1.00 0.00 C ATOM 776 O PHE A 68 -0.819 11.778 -8.525 1.00 0.00 O ATOM 777 CB PHE A 68 0.291 8.845 -10.308 1.00 0.00 C ATOM 778 CG PHE A 68 -1.124 8.337 -10.099 1.00 0.00 C ATOM 779 CD1 PHE A 68 -1.863 8.698 -8.961 1.00 0.00 C ATOM 780 CD2 PHE A 68 -1.690 7.486 -11.055 1.00 0.00 C ATOM 781 CE1 PHE A 68 -3.164 8.208 -8.788 1.00 0.00 C ATOM 782 CE2 PHE A 68 -2.989 6.996 -10.879 1.00 0.00 C ATOM 783 CZ PHE A 68 -3.726 7.358 -9.746 1.00 0.00 C ATOM 0 H PHE A 68 0.223 8.592 -7.889 1.00 0.00 H new ATOM 0 HA PHE A 68 1.501 10.563 -9.711 1.00 0.00 H new ATOM 0 HB2 PHE A 68 0.428 9.127 -11.352 1.00 0.00 H new ATOM 0 HB3 PHE A 68 1.002 8.046 -10.097 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.429 9.353 -8.220 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -1.123 7.207 -11.931 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.734 8.487 -7.914 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.423 6.338 -11.618 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.729 6.981 -9.611 1.00 0.00 H new ATOM 839 N ALA A 72 -8.291 12.890 -13.220 1.00 0.00 N ATOM 840 CA ALA A 72 -8.818 11.816 -14.113 1.00 0.00 C ATOM 841 C ALA A 72 -8.075 10.504 -13.849 1.00 0.00 C ATOM 842 O ALA A 72 -8.583 9.427 -14.103 1.00 0.00 O ATOM 843 CB ALA A 72 -8.543 12.310 -15.534 1.00 0.00 C ATOM 0 HA ALA A 72 -9.878 11.623 -13.948 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.903 11.573 -16.252 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -9.059 13.256 -15.696 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -7.471 12.454 -15.668 1.00 0.00 H new ATOM 849 N GLY A 73 -6.876 10.585 -13.342 1.00 0.00 N ATOM 850 CA GLY A 73 -6.096 9.348 -13.060 1.00 0.00 C ATOM 851 C GLY A 73 -6.924 8.407 -12.183 1.00 0.00 C ATOM 852 O GLY A 73 -7.302 7.334 -12.603 1.00 0.00 O ATOM 0 H GLY A 73 -6.402 11.458 -13.110 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -5.832 8.852 -13.994 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -5.162 9.601 -12.558 1.00 0.00 H new ATOM 856 N VAL A 74 -7.203 8.799 -10.969 1.00 0.00 N ATOM 857 CA VAL A 74 -8.004 7.925 -10.059 1.00 0.00 C ATOM 858 C VAL A 74 -9.140 7.245 -10.831 1.00 0.00 C ATOM 859 O VAL A 74 -9.406 6.072 -10.663 1.00 0.00 O ATOM 860 CB VAL A 74 -8.559 8.876 -8.992 1.00 0.00 C ATOM 861 CG1 VAL A 74 -9.823 9.573 -9.506 1.00 0.00 C ATOM 862 CG2 VAL A 74 -8.896 8.081 -7.728 1.00 0.00 C ATOM 0 H VAL A 74 -6.911 9.689 -10.566 1.00 0.00 H new ATOM 0 HA VAL A 74 -7.408 7.125 -9.621 1.00 0.00 H new ATOM 0 HB VAL A 74 -7.806 9.631 -8.765 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -10.206 10.245 -8.738 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -9.584 10.145 -10.402 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -10.580 8.825 -9.744 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -9.291 8.756 -6.968 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -9.643 7.323 -7.963 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -7.995 7.598 -7.351 1.00 0.00 H new ATOM 872 N ASP A 75 -9.810 7.978 -11.673 1.00 0.00 N ATOM 873 CA ASP A 75 -10.930 7.383 -12.459 1.00 0.00 C ATOM 874 C ASP A 75 -10.425 6.206 -13.301 1.00 0.00 C ATOM 875 O ASP A 75 -10.616 5.048 -12.962 1.00 0.00 O ATOM 876 CB ASP A 75 -11.423 8.514 -13.362 1.00 0.00 C ATOM 877 CG ASP A 75 -12.897 8.798 -13.063 1.00 0.00 C ATOM 878 OD1 ASP A 75 -13.592 7.873 -12.677 1.00 0.00 O ATOM 879 OD2 ASP A 75 -13.307 9.935 -13.227 1.00 0.00 O ATOM 0 H ASP A 75 -9.632 8.966 -11.853 1.00 0.00 H new ATOM 0 HA ASP A 75 -11.722 6.996 -11.818 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -10.828 9.412 -13.197 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -11.300 8.238 -14.409 1.00 0.00 H new ATOM 884 N LYS A 76 -9.780 6.495 -14.396 1.00 0.00 N ATOM 885 CA LYS A 76 -9.257 5.403 -15.265 1.00 0.00 C ATOM 886 C LYS A 76 -8.499 4.379 -14.421 1.00 0.00 C ATOM 887 O LYS A 76 -8.338 3.237 -14.806 1.00 0.00 O ATOM 888 CB LYS A 76 -8.315 6.097 -16.250 1.00 0.00 C ATOM 889 CG LYS A 76 -9.010 6.239 -17.606 1.00 0.00 C ATOM 890 CD LYS A 76 -9.173 7.723 -17.943 1.00 0.00 C ATOM 891 CE LYS A 76 -10.284 8.327 -17.079 1.00 0.00 C ATOM 892 NZ LYS A 76 -9.644 9.478 -16.383 1.00 0.00 N ATOM 0 H LYS A 76 -9.592 7.441 -14.728 1.00 0.00 H new ATOM 0 HA LYS A 76 -10.053 4.863 -15.779 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -8.032 7.079 -15.870 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -7.396 5.521 -16.359 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -8.426 5.741 -18.380 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -9.985 5.752 -17.580 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -8.235 8.251 -17.769 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -9.414 7.842 -18.999 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -11.126 8.653 -17.689 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -10.670 7.599 -16.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -10.373 10.168 -16.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -9.152 9.139 -15.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -8.959 9.932 -17.021 1.00 0.00 H new ATOM 906 N VAL A 77 -8.033 4.777 -13.270 1.00 0.00 N ATOM 907 CA VAL A 77 -7.296 3.836 -12.399 1.00 0.00 C ATOM 908 C VAL A 77 -8.268 2.819 -11.802 1.00 0.00 C ATOM 909 O VAL A 77 -8.078 1.626 -11.928 1.00 0.00 O ATOM 910 CB VAL A 77 -6.687 4.722 -11.319 1.00 0.00 C ATOM 911 CG1 VAL A 77 -6.112 3.851 -10.213 1.00 0.00 C ATOM 912 CG2 VAL A 77 -5.568 5.556 -11.932 1.00 0.00 C ATOM 0 H VAL A 77 -8.135 5.721 -12.898 1.00 0.00 H new ATOM 0 HA VAL A 77 -6.534 3.263 -12.928 1.00 0.00 H new ATOM 0 HB VAL A 77 -7.455 5.376 -10.906 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.676 4.484 -9.440 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -6.906 3.243 -9.779 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -5.341 3.200 -10.626 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.127 6.193 -11.165 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.803 4.895 -12.339 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -5.973 6.177 -12.731 1.00 0.00 H new ATOM 922 N LEU A 78 -9.322 3.269 -11.170 1.00 0.00 N ATOM 923 CA LEU A 78 -10.292 2.300 -10.605 1.00 0.00 C ATOM 924 C LEU A 78 -10.666 1.306 -11.701 1.00 0.00 C ATOM 925 O LEU A 78 -10.964 0.157 -11.438 1.00 0.00 O ATOM 926 CB LEU A 78 -11.498 3.128 -10.153 1.00 0.00 C ATOM 927 CG LEU A 78 -12.330 3.566 -11.357 1.00 0.00 C ATOM 928 CD1 LEU A 78 -13.615 2.738 -11.420 1.00 0.00 C ATOM 929 CD2 LEU A 78 -12.684 5.043 -11.203 1.00 0.00 C ATOM 0 H LEU A 78 -9.546 4.253 -11.025 1.00 0.00 H new ATOM 0 HA LEU A 78 -9.896 1.732 -9.764 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -12.114 2.541 -9.472 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -11.158 4.004 -9.601 1.00 0.00 H new ATOM 0 HG LEU A 78 -11.760 3.415 -12.274 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -14.208 3.051 -12.279 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -13.363 1.682 -11.518 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -14.191 2.890 -10.507 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -13.278 5.366 -12.058 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -13.258 5.186 -10.287 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -11.769 5.633 -11.154 1.00 0.00 H new ATOM 941 N ALA A 79 -10.619 1.732 -12.937 1.00 0.00 N ATOM 942 CA ALA A 79 -10.936 0.800 -14.046 1.00 0.00 C ATOM 943 C ALA A 79 -9.990 -0.396 -13.954 1.00 0.00 C ATOM 944 O ALA A 79 -10.248 -1.459 -14.481 1.00 0.00 O ATOM 945 CB ALA A 79 -10.686 1.596 -15.327 1.00 0.00 C ATOM 0 H ALA A 79 -10.375 2.681 -13.220 1.00 0.00 H new ATOM 0 HA ALA A 79 -11.959 0.424 -14.015 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -10.900 0.969 -16.193 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.335 2.472 -15.344 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -9.644 1.915 -15.359 1.00 0.00 H new ATOM 951 N GLN A 80 -8.894 -0.218 -13.266 1.00 0.00 N ATOM 952 CA GLN A 80 -7.913 -1.324 -13.100 1.00 0.00 C ATOM 953 C GLN A 80 -8.007 -1.877 -11.688 1.00 0.00 C ATOM 954 O GLN A 80 -7.121 -2.560 -11.215 1.00 0.00 O ATOM 955 CB GLN A 80 -6.543 -0.690 -13.351 1.00 0.00 C ATOM 956 CG GLN A 80 -6.556 0.048 -14.691 1.00 0.00 C ATOM 957 CD GLN A 80 -5.350 -0.387 -15.527 1.00 0.00 C ATOM 958 OE1 GLN A 80 -5.328 -1.582 -16.051 1.00 0.00 O flip ATOM 959 NE2 GLN A 80 -4.415 0.370 -15.706 1.00 0.00 N flip ATOM 0 H GLN A 80 -8.636 0.656 -12.808 1.00 0.00 H new ATOM 0 HA GLN A 80 -8.095 -2.154 -13.783 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -6.299 0.002 -12.545 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -5.771 -1.459 -13.356 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -7.480 -0.167 -15.227 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -6.527 1.125 -14.525 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -4.430 1.304 -15.297 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -3.616 0.070 -16.265 1.00 0.00 H new ATOM 968 N SER A 81 -9.096 -1.618 -11.019 1.00 0.00 N ATOM 969 CA SER A 81 -9.261 -2.161 -9.653 1.00 0.00 C ATOM 970 C SER A 81 -9.038 -3.673 -9.695 1.00 0.00 C ATOM 971 O SER A 81 -8.804 -4.309 -8.687 1.00 0.00 O ATOM 972 CB SER A 81 -10.697 -1.818 -9.259 1.00 0.00 C ATOM 973 OG SER A 81 -10.962 -2.325 -7.957 1.00 0.00 O ATOM 0 H SER A 81 -9.874 -1.055 -11.363 1.00 0.00 H new ATOM 0 HA SER A 81 -8.553 -1.749 -8.934 1.00 0.00 H new ATOM 0 HB2 SER A 81 -10.843 -0.738 -9.278 1.00 0.00 H new ATOM 0 HB3 SER A 81 -11.396 -2.247 -9.978 1.00 0.00 H new ATOM 0 HG SER A 81 -11.882 -2.105 -7.701 1.00 0.00 H new ATOM 979 N ARG A 82 -9.087 -4.251 -10.870 1.00 0.00 N ATOM 980 CA ARG A 82 -8.859 -5.707 -10.996 1.00 0.00 C ATOM 981 C ARG A 82 -7.450 -5.962 -11.548 1.00 0.00 C ATOM 982 O ARG A 82 -7.029 -7.091 -11.685 1.00 0.00 O ATOM 983 CB ARG A 82 -9.924 -6.191 -11.981 1.00 0.00 C ATOM 984 CG ARG A 82 -9.577 -5.707 -13.390 1.00 0.00 C ATOM 985 CD ARG A 82 -9.349 -6.914 -14.301 1.00 0.00 C ATOM 986 NE ARG A 82 -10.567 -6.987 -15.155 1.00 0.00 N ATOM 987 CZ ARG A 82 -10.642 -7.866 -16.118 1.00 0.00 C ATOM 988 NH1 ARG A 82 -9.703 -8.762 -16.263 1.00 0.00 N ATOM 989 NH2 ARG A 82 -11.659 -7.847 -16.936 1.00 0.00 N ATOM 0 H ARG A 82 -9.277 -3.766 -11.747 1.00 0.00 H new ATOM 0 HA ARG A 82 -8.929 -6.228 -10.041 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -9.982 -7.279 -11.963 1.00 0.00 H new ATOM 0 HB3 ARG A 82 -10.904 -5.814 -11.687 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -10.384 -5.089 -13.783 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -8.683 -5.084 -13.362 1.00 0.00 H new ATOM 0 HD2 ARG A 82 -8.450 -6.789 -14.905 1.00 0.00 H new ATOM 0 HD3 ARG A 82 -9.218 -7.827 -13.721 1.00 0.00 H new ATOM 0 HE ARG A 82 -11.345 -6.349 -14.987 1.00 0.00 H new ATOM 0 HH11 ARG A 82 -8.909 -8.776 -15.623 1.00 0.00 H new ATOM 0 HH12 ARG A 82 -9.764 -9.447 -17.016 1.00 0.00 H new ATOM 0 HH21 ARG A 82 -12.392 -7.147 -16.822 1.00 0.00 H new ATOM 0 HH22 ARG A 82 -11.721 -8.532 -17.689 1.00 0.00 H new ATOM 1003 N HIS A 83 -6.734 -4.902 -11.851 1.00 0.00 N ATOM 1004 CA HIS A 83 -5.341 -5.003 -12.392 1.00 0.00 C ATOM 1005 C HIS A 83 -5.122 -6.312 -13.143 1.00 0.00 C ATOM 1006 O HIS A 83 -5.257 -6.387 -14.347 1.00 0.00 O ATOM 1007 CB HIS A 83 -4.440 -4.910 -11.157 1.00 0.00 C ATOM 1008 CG HIS A 83 -3.421 -3.816 -11.341 1.00 0.00 C ATOM 1009 ND1 HIS A 83 -2.184 -4.046 -11.920 1.00 0.00 N ATOM 1010 CD2 HIS A 83 -3.424 -2.493 -10.981 1.00 0.00 C ATOM 1011 CE1 HIS A 83 -1.498 -2.891 -11.885 1.00 0.00 C ATOM 1012 NE2 HIS A 83 -2.209 -1.910 -11.323 1.00 0.00 N ATOM 0 H HIS A 83 -7.069 -3.945 -11.742 1.00 0.00 H new ATOM 0 HA HIS A 83 -5.128 -4.218 -13.118 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -5.043 -4.711 -10.271 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.937 -5.863 -10.992 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.246 -1.981 -10.504 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.494 -2.771 -12.265 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -1.923 -0.942 -11.176 1.00 0.00 H new ATOM 1020 N GLU A 84 -4.790 -7.333 -12.427 1.00 0.00 N ATOM 1021 CA GLU A 84 -4.551 -8.659 -13.046 1.00 0.00 C ATOM 1022 C GLU A 84 -3.511 -8.567 -14.153 1.00 0.00 C ATOM 1023 O GLU A 84 -3.657 -7.847 -15.120 1.00 0.00 O ATOM 1024 CB GLU A 84 -5.893 -9.095 -13.595 1.00 0.00 C ATOM 1025 CG GLU A 84 -5.918 -10.620 -13.627 1.00 0.00 C ATOM 1026 CD GLU A 84 -6.200 -11.100 -15.052 1.00 0.00 C ATOM 1027 OE1 GLU A 84 -7.327 -10.951 -15.494 1.00 0.00 O ATOM 1028 OE2 GLU A 84 -5.283 -11.608 -15.676 1.00 0.00 O ATOM 0 H GLU A 84 -4.670 -7.309 -11.414 1.00 0.00 H new ATOM 0 HA GLU A 84 -4.160 -9.375 -12.323 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -6.702 -8.714 -12.971 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -6.045 -8.691 -14.596 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -4.963 -11.017 -13.281 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -6.684 -10.995 -12.948 1.00 0.00 H new ATOM 1035 N LEU A 85 -2.466 -9.318 -14.013 1.00 0.00 N ATOM 1036 CA LEU A 85 -1.394 -9.321 -15.036 1.00 0.00 C ATOM 1037 C LEU A 85 -0.750 -10.704 -15.072 1.00 0.00 C ATOM 1038 O LEU A 85 -1.212 -11.594 -15.759 1.00 0.00 O ATOM 1039 CB LEU A 85 -0.383 -8.246 -14.605 1.00 0.00 C ATOM 1040 CG LEU A 85 -0.365 -8.104 -13.078 1.00 0.00 C ATOM 1041 CD1 LEU A 85 0.982 -7.532 -12.634 1.00 0.00 C ATOM 1042 CD2 LEU A 85 -1.485 -7.155 -12.639 1.00 0.00 C ATOM 0 H LEU A 85 -2.305 -9.940 -13.221 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.770 -9.105 -16.036 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.612 -8.510 -14.963 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -0.643 -7.291 -15.062 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.515 -9.083 -12.623 1.00 0.00 H new ATOM 0 HD11 LEU A 85 0.995 -7.431 -11.549 1.00 0.00 H new ATOM 0 HD12 LEU A 85 1.783 -8.203 -12.945 1.00 0.00 H new ATOM 0 HD13 LEU A 85 1.130 -6.554 -13.091 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -1.472 -7.054 -11.554 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -1.333 -6.177 -13.096 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.448 -7.558 -12.954 1.00 0.00 H new ATOM 1054 N ASP A 86 0.292 -10.908 -14.321 1.00 0.00 N ATOM 1055 CA ASP A 86 0.924 -12.241 -14.300 1.00 0.00 C ATOM 1056 C ASP A 86 0.147 -13.130 -13.333 1.00 0.00 C ATOM 1057 O ASP A 86 0.700 -13.692 -12.409 1.00 0.00 O ATOM 1058 CB ASP A 86 2.352 -12.009 -13.806 1.00 0.00 C ATOM 1059 CG ASP A 86 3.253 -13.133 -14.320 1.00 0.00 C ATOM 1060 OD1 ASP A 86 2.812 -14.271 -14.308 1.00 0.00 O ATOM 1061 OD2 ASP A 86 4.367 -12.838 -14.718 1.00 0.00 O ATOM 0 H ASP A 86 0.729 -10.207 -13.723 1.00 0.00 H new ATOM 0 HA ASP A 86 0.927 -12.730 -15.274 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.718 -11.044 -14.157 1.00 0.00 H new ATOM 0 HB3 ASP A 86 2.372 -11.980 -12.717 1.00 0.00 H new ATOM 1066 N SER A 87 -1.145 -13.235 -13.536 1.00 0.00 N ATOM 1067 CA SER A 87 -2.003 -14.063 -12.634 1.00 0.00 C ATOM 1068 C SER A 87 -2.256 -13.315 -11.320 1.00 0.00 C ATOM 1069 O SER A 87 -2.827 -13.850 -10.391 1.00 0.00 O ATOM 1070 CB SER A 87 -1.215 -15.349 -12.381 1.00 0.00 C ATOM 1071 OG SER A 87 -2.101 -16.459 -12.410 1.00 0.00 O ATOM 0 H SER A 87 -1.646 -12.776 -14.297 1.00 0.00 H new ATOM 0 HA SER A 87 -2.977 -14.275 -13.076 1.00 0.00 H new ATOM 0 HB2 SER A 87 -0.440 -15.468 -13.138 1.00 0.00 H new ATOM 0 HB3 SER A 87 -0.712 -15.296 -11.415 1.00 0.00 H new ATOM 0 HG SER A 87 -1.597 -17.284 -12.250 1.00 0.00 H new ATOM 1077 N LYS A 88 -1.823 -12.085 -11.233 1.00 0.00 N ATOM 1078 CA LYS A 88 -2.019 -11.304 -9.987 1.00 0.00 C ATOM 1079 C LYS A 88 -3.027 -10.176 -10.210 1.00 0.00 C ATOM 1080 O LYS A 88 -2.769 -9.246 -10.947 1.00 0.00 O ATOM 1081 CB LYS A 88 -0.652 -10.703 -9.651 1.00 0.00 C ATOM 1082 CG LYS A 88 0.471 -11.569 -10.224 1.00 0.00 C ATOM 1083 CD LYS A 88 0.347 -12.994 -9.682 1.00 0.00 C ATOM 1084 CE LYS A 88 1.726 -13.500 -9.252 1.00 0.00 C ATOM 1085 NZ LYS A 88 1.498 -14.182 -7.948 1.00 0.00 N ATOM 0 H LYS A 88 -1.339 -11.588 -11.981 1.00 0.00 H new ATOM 0 HA LYS A 88 -2.402 -11.936 -9.185 1.00 0.00 H new ATOM 0 HB2 LYS A 88 -0.583 -9.693 -10.056 1.00 0.00 H new ATOM 0 HB3 LYS A 88 -0.540 -10.621 -8.570 1.00 0.00 H new ATOM 0 HG2 LYS A 88 0.418 -11.577 -11.313 1.00 0.00 H new ATOM 0 HG3 LYS A 88 1.441 -11.150 -9.955 1.00 0.00 H new ATOM 0 HD2 LYS A 88 -0.339 -13.014 -8.835 1.00 0.00 H new ATOM 0 HD3 LYS A 88 -0.070 -13.650 -10.446 1.00 0.00 H new ATOM 0 HE2 LYS A 88 2.142 -14.187 -9.989 1.00 0.00 H new ATOM 0 HE3 LYS A 88 2.433 -12.677 -9.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 2.400 -14.556 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 1.109 -13.502 -7.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 0.826 -14.965 -8.079 1.00 0.00 H new ATOM 1099 N THR A 89 -4.156 -10.245 -9.559 1.00 0.00 N ATOM 1100 CA THR A 89 -5.188 -9.171 -9.703 1.00 0.00 C ATOM 1101 C THR A 89 -4.942 -8.074 -8.667 1.00 0.00 C ATOM 1102 O THR A 89 -5.618 -7.998 -7.660 1.00 0.00 O ATOM 1103 CB THR A 89 -6.520 -9.871 -9.431 1.00 0.00 C ATOM 1104 OG1 THR A 89 -7.581 -8.934 -9.555 1.00 0.00 O ATOM 1105 CG2 THR A 89 -6.512 -10.452 -8.017 1.00 0.00 C ATOM 0 H THR A 89 -4.412 -11.004 -8.928 1.00 0.00 H new ATOM 0 HA THR A 89 -5.167 -8.698 -10.685 1.00 0.00 H new ATOM 0 HB THR A 89 -6.662 -10.676 -10.152 1.00 0.00 H new ATOM 0 HG1 THR A 89 -7.382 -8.309 -10.283 1.00 0.00 H new ATOM 0 HG21 THR A 89 -7.462 -10.951 -7.823 1.00 0.00 H new ATOM 0 HG22 THR A 89 -5.698 -11.171 -7.924 1.00 0.00 H new ATOM 0 HG23 THR A 89 -6.370 -9.648 -7.294 1.00 0.00 H new ATOM 1113 N ILE A 90 -3.972 -7.229 -8.898 1.00 0.00 N ATOM 1114 CA ILE A 90 -3.689 -6.146 -7.912 1.00 0.00 C ATOM 1115 C ILE A 90 -4.991 -5.430 -7.553 1.00 0.00 C ATOM 1116 O ILE A 90 -6.053 -5.758 -8.045 1.00 0.00 O ATOM 1117 CB ILE A 90 -2.721 -5.149 -8.572 1.00 0.00 C ATOM 1118 CG1 ILE A 90 -1.746 -5.865 -9.526 1.00 0.00 C ATOM 1119 CG2 ILE A 90 -1.922 -4.448 -7.478 1.00 0.00 C ATOM 1120 CD1 ILE A 90 -0.623 -4.910 -9.942 1.00 0.00 C ATOM 0 H ILE A 90 -3.368 -7.241 -9.720 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.251 -6.561 -7.004 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.301 -4.431 -9.151 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -1.325 -6.743 -9.037 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -2.280 -6.217 -10.408 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -1.231 -3.737 -7.931 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -2.603 -3.918 -6.813 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -1.360 -5.187 -6.907 1.00 0.00 H new ATOM 0 HD11 ILE A 90 0.061 -5.425 -10.616 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -1.050 -4.045 -10.449 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -0.080 -4.579 -9.057 1.00 0.00 H new ATOM 1132 N ASP A 91 -4.916 -4.458 -6.693 1.00 0.00 N ATOM 1133 CA ASP A 91 -6.136 -3.723 -6.287 1.00 0.00 C ATOM 1134 C ASP A 91 -5.829 -2.231 -6.148 1.00 0.00 C ATOM 1135 O ASP A 91 -5.641 -1.745 -5.050 1.00 0.00 O ATOM 1136 CB ASP A 91 -6.469 -4.318 -4.932 1.00 0.00 C ATOM 1137 CG ASP A 91 -7.959 -4.138 -4.637 1.00 0.00 C ATOM 1138 OD1 ASP A 91 -8.472 -3.065 -4.912 1.00 0.00 O ATOM 1139 OD2 ASP A 91 -8.563 -5.075 -4.141 1.00 0.00 O ATOM 0 H ASP A 91 -4.053 -4.140 -6.251 1.00 0.00 H new ATOM 0 HA ASP A 91 -6.951 -3.811 -7.006 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -6.212 -5.377 -4.917 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -5.875 -3.834 -4.157 1.00 0.00 H new ATOM 1144 N PRO A 92 -5.784 -1.545 -7.259 1.00 0.00 N ATOM 1145 CA PRO A 92 -5.492 -0.095 -7.239 1.00 0.00 C ATOM 1146 C PRO A 92 -6.458 0.638 -6.314 1.00 0.00 C ATOM 1147 O PRO A 92 -7.634 0.762 -6.596 1.00 0.00 O ATOM 1148 CB PRO A 92 -5.736 0.318 -8.687 1.00 0.00 C ATOM 1149 CG PRO A 92 -6.187 -0.921 -9.481 1.00 0.00 C ATOM 1150 CD PRO A 92 -6.020 -2.160 -8.588 1.00 0.00 C ATOM 0 HA PRO A 92 -4.490 0.137 -6.879 1.00 0.00 H new ATOM 0 HB2 PRO A 92 -6.498 1.096 -8.735 1.00 0.00 H new ATOM 0 HB3 PRO A 92 -4.827 0.735 -9.120 1.00 0.00 H new ATOM 0 HG2 PRO A 92 -7.227 -0.815 -9.791 1.00 0.00 H new ATOM 0 HG3 PRO A 92 -5.593 -1.026 -10.389 1.00 0.00 H new ATOM 0 HD2 PRO A 92 -6.908 -2.792 -8.595 1.00 0.00 H new ATOM 0 HD3 PRO A 92 -5.184 -2.783 -8.905 1.00 0.00 H new ATOM 1158 N LYS A 93 -5.966 1.149 -5.229 1.00 0.00 N ATOM 1159 CA LYS A 93 -6.848 1.905 -4.300 1.00 0.00 C ATOM 1160 C LYS A 93 -6.227 3.267 -4.015 1.00 0.00 C ATOM 1161 O LYS A 93 -5.281 3.396 -3.264 1.00 0.00 O ATOM 1162 CB LYS A 93 -6.949 1.078 -3.025 1.00 0.00 C ATOM 1163 CG LYS A 93 -5.554 0.736 -2.501 1.00 0.00 C ATOM 1164 CD LYS A 93 -5.237 1.607 -1.287 1.00 0.00 C ATOM 1165 CE LYS A 93 -5.753 0.923 -0.019 1.00 0.00 C ATOM 1166 NZ LYS A 93 -5.635 1.952 1.051 1.00 0.00 N ATOM 0 H LYS A 93 -4.990 1.078 -4.941 1.00 0.00 H new ATOM 0 HA LYS A 93 -7.838 2.072 -4.724 1.00 0.00 H new ATOM 0 HB2 LYS A 93 -7.504 1.632 -2.267 1.00 0.00 H new ATOM 0 HB3 LYS A 93 -7.506 0.162 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 93 -5.505 -0.318 -2.228 1.00 0.00 H new ATOM 0 HG3 LYS A 93 -4.811 0.898 -3.282 1.00 0.00 H new ATOM 0 HD2 LYS A 93 -4.162 1.769 -1.213 1.00 0.00 H new ATOM 0 HD3 LYS A 93 -5.700 2.587 -1.398 1.00 0.00 H new ATOM 0 HE2 LYS A 93 -6.786 0.596 -0.140 1.00 0.00 H new ATOM 0 HE3 LYS A 93 -5.164 0.037 0.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 -5.971 1.556 1.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 -4.640 2.239 1.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 -6.212 2.781 0.801 1.00 0.00 H new ATOM 1180 N VAL A 94 -6.751 4.275 -4.633 1.00 0.00 N ATOM 1181 CA VAL A 94 -6.209 5.644 -4.436 1.00 0.00 C ATOM 1182 C VAL A 94 -7.032 6.401 -3.392 1.00 0.00 C ATOM 1183 O VAL A 94 -8.080 5.954 -2.967 1.00 0.00 O ATOM 1184 CB VAL A 94 -6.317 6.296 -5.814 1.00 0.00 C ATOM 1185 CG1 VAL A 94 -5.559 7.624 -5.814 1.00 0.00 C ATOM 1186 CG2 VAL A 94 -5.704 5.358 -6.862 1.00 0.00 C ATOM 0 H VAL A 94 -7.541 4.213 -5.275 1.00 0.00 H new ATOM 0 HA VAL A 94 -5.184 5.644 -4.066 1.00 0.00 H new ATOM 0 HB VAL A 94 -7.365 6.480 -6.051 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -5.637 8.088 -6.797 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -5.989 8.288 -5.065 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -4.510 7.444 -5.580 1.00 0.00 H new ATOM 0 HG21 VAL A 94 -5.777 5.817 -7.848 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -4.656 5.180 -6.622 1.00 0.00 H new ATOM 0 HG23 VAL A 94 -6.243 4.410 -6.862 1.00 0.00 H new ATOM 1196 N ALA A 95 -6.566 7.545 -2.973 1.00 0.00 N ATOM 1197 CA ALA A 95 -7.318 8.330 -1.953 1.00 0.00 C ATOM 1198 C ALA A 95 -8.778 8.506 -2.383 1.00 0.00 C ATOM 1199 O ALA A 95 -9.683 7.996 -1.755 1.00 0.00 O ATOM 1200 CB ALA A 95 -6.609 9.682 -1.898 1.00 0.00 C ATOM 0 H ALA A 95 -5.696 7.971 -3.293 1.00 0.00 H new ATOM 0 HA ALA A 95 -7.334 7.835 -0.982 1.00 0.00 H new ATOM 0 HB1 ALA A 95 -7.103 10.322 -1.167 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -5.569 9.536 -1.608 1.00 0.00 H new ATOM 0 HB3 ALA A 95 -6.649 10.154 -2.880 1.00 0.00 H new