USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, 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 Set 1.1: A 43 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 45 SER OG : rot 180:sc= 0.0108 USER MOD Set 2.1: A 16 ASN : amide:sc= 0.342 K(o=1.4,f=-7.5!) USER MOD Set 2.2: A 22 SER OG : rot -161:sc= 0.977 USER MOD Set 2.3: A 24 TYR OH : rot 120:sc= 0.0412 USER MOD Single : A 4 THR OG1 : rot -35:sc= 0.253 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 9 LYS NZ :NH3+ 170:sc= 0.844 (180deg=0.75) USER MOD Single : A 14 TYR OH : rot -13:sc= 1.33 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 34 GLN : amide:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.00688 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc=-0.00668 X(o=-0.0067,f=-0.072) USER MOD Single : A 47 LYS NZ :NH3+ -178:sc= 0.903 (180deg=0.899) USER MOD Single : A 50 THR OG1 : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -4.644 2.268 -7.539 1.00 25.00 N ATOM 36 CA THR A 4 -4.585 2.866 -8.873 1.00 25.00 C ATOM 37 C THR A 4 -4.158 4.338 -8.860 1.00 25.00 C ATOM 38 O THR A 4 -4.563 5.129 -9.708 1.00 25.00 O ATOM 39 CB THR A 4 -5.970 2.766 -9.534 1.00 25.00 C ATOM 40 OG1 THR A 4 -6.952 3.282 -8.629 1.00 25.00 O ATOM 41 CG2 THR A 4 -6.325 1.318 -9.838 1.00 25.00 C ATOM 0 HA THR A 4 -3.831 2.312 -9.432 1.00 25.00 H new ATOM 0 HB THR A 4 -5.950 3.334 -10.464 1.00 25.00 H new ATOM 0 HG1 THR A 4 -6.698 3.059 -7.709 1.00 25.00 H new ATOM 0 HG21 THR A 4 -7.309 1.275 -10.305 1.00 25.00 H new ATOM 0 HG22 THR A 4 -5.583 0.896 -10.516 1.00 25.00 H new ATOM 0 HG23 THR A 4 -6.338 0.744 -8.911 1.00 25.00 H new ATOM 49 N PHE A 5 -3.335 4.714 -7.893 1.00 25.00 N ATOM 50 CA PHE A 5 -2.908 6.106 -7.759 1.00 25.00 C ATOM 51 C PHE A 5 -2.127 6.596 -8.975 1.00 25.00 C ATOM 52 O PHE A 5 -2.301 7.725 -9.408 1.00 25.00 O ATOM 53 CB PHE A 5 -2.045 6.277 -6.511 1.00 25.00 C ATOM 54 CG PHE A 5 -1.739 7.717 -6.179 1.00 25.00 C ATOM 55 CD1 PHE A 5 -0.586 8.351 -6.689 1.00 25.00 C ATOM 56 CD2 PHE A 5 -2.604 8.447 -5.347 1.00 25.00 C ATOM 57 CE1 PHE A 5 -0.285 9.699 -6.345 1.00 25.00 C ATOM 58 CE2 PHE A 5 -2.324 9.794 -5.013 1.00 25.00 C ATOM 59 CZ PHE A 5 -1.161 10.414 -5.508 1.00 25.00 C ATOM 0 H PHE A 5 -2.949 4.082 -7.191 1.00 25.00 H new ATOM 0 HA PHE A 5 -3.815 6.705 -7.677 1.00 25.00 H new ATOM 0 HB2 PHE A 5 -2.553 5.818 -5.663 1.00 25.00 H new ATOM 0 HB3 PHE A 5 -1.108 5.738 -6.651 1.00 25.00 H new ATOM 0 HD1 PHE A 5 0.075 7.807 -7.348 1.00 25.00 H new ATOM 0 HD2 PHE A 5 -3.494 7.975 -4.957 1.00 25.00 H new ATOM 0 HE1 PHE A 5 0.610 10.170 -6.724 1.00 25.00 H new ATOM 0 HE2 PHE A 5 -3.002 10.346 -4.379 1.00 25.00 H new ATOM 0 HZ PHE A 5 -0.941 11.438 -5.245 1.00 25.00 H new ATOM 69 N CYS A 6 -1.244 5.756 -9.500 1.00 25.00 N ATOM 70 CA CYS A 6 -0.436 6.095 -10.674 1.00 25.00 C ATOM 71 C CYS A 6 -0.730 5.137 -11.842 1.00 25.00 C ATOM 72 O CYS A 6 -0.315 5.359 -12.975 1.00 25.00 O ATOM 73 CB CYS A 6 1.050 6.039 -10.287 1.00 25.00 C ATOM 74 SG CYS A 6 2.196 6.597 -11.583 1.00 25.00 S ATOM 0 H CYS A 6 -1.065 4.823 -9.129 1.00 25.00 H new ATOM 0 HA CYS A 6 -0.690 7.101 -11.007 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.203 6.651 -9.398 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.302 5.014 -10.015 1.00 25.00 H new ATOM 79 N GLN A 7 -1.434 4.051 -11.565 1.00 25.00 N ATOM 80 CA GLN A 7 -1.715 3.057 -12.565 1.00 25.00 C ATOM 81 C GLN A 7 -2.694 3.607 -13.594 1.00 25.00 C ATOM 82 O GLN A 7 -3.736 4.155 -13.246 1.00 25.00 O ATOM 83 CB GLN A 7 -2.290 1.853 -11.874 1.00 25.00 C ATOM 84 CG GLN A 7 -1.318 1.187 -10.902 1.00 25.00 C ATOM 85 CD GLN A 7 -1.911 -0.012 -10.188 1.00 25.00 C ATOM 86 OE1 GLN A 7 -3.118 -0.171 -10.111 1.00 25.00 O ATOM 87 NE2 GLN A 7 -1.063 -0.850 -9.659 1.00 25.00 N ATOM 0 H GLN A 7 -1.820 3.843 -10.644 1.00 25.00 H new ATOM 0 HA GLN A 7 -0.802 2.781 -13.093 1.00 25.00 H new ATOM 0 HB2 GLN A 7 -3.188 2.149 -11.332 1.00 25.00 H new ATOM 0 HB3 GLN A 7 -2.597 1.125 -12.625 1.00 25.00 H new ATOM 0 HG2 GLN A 7 -0.428 0.873 -11.447 1.00 25.00 H new ATOM 0 HG3 GLN A 7 -0.996 1.919 -10.162 1.00 25.00 H new ATOM 0 HE21 GLN A 7 -0.060 -0.683 -9.744 1.00 25.00 H new ATOM 0 HE22 GLN A 7 -1.402 -1.672 -9.160 1.00 25.00 H new ATOM 96 N GLY A 8 -2.335 3.482 -14.861 1.00 25.00 N ATOM 97 CA GLY A 8 -3.179 3.985 -15.933 1.00 25.00 C ATOM 98 C GLY A 8 -3.112 5.494 -16.077 1.00 25.00 C ATOM 99 O GLY A 8 -3.971 6.098 -16.716 1.00 25.00 O ATOM 0 H GLY A 8 -1.470 3.039 -15.172 1.00 25.00 H new ATOM 0 HA2 GLY A 8 -2.879 3.521 -16.873 1.00 25.00 H new ATOM 0 HA3 GLY A 8 -4.211 3.688 -15.746 1.00 25.00 H new ATOM 103 N LYS A 9 -2.098 6.110 -15.488 1.00 25.00 N ATOM 104 CA LYS A 9 -1.931 7.562 -15.572 1.00 25.00 C ATOM 105 C LYS A 9 -0.682 7.911 -16.350 1.00 25.00 C ATOM 106 O LYS A 9 0.292 7.173 -16.335 1.00 25.00 O ATOM 107 CB LYS A 9 -1.862 8.155 -14.181 1.00 25.00 C ATOM 108 CG LYS A 9 -3.177 8.042 -13.475 1.00 25.00 C ATOM 109 CD LYS A 9 -3.192 8.978 -12.338 1.00 25.00 C ATOM 110 CE LYS A 9 -4.418 8.765 -11.467 1.00 25.00 C ATOM 111 NZ LYS A 9 -4.296 9.554 -10.198 1.00 25.00 N ATOM 0 H LYS A 9 -1.377 5.633 -14.947 1.00 25.00 H new ATOM 0 HA LYS A 9 -2.790 7.981 -16.096 1.00 25.00 H new ATOM 0 HB2 LYS A 9 -1.092 7.644 -13.603 1.00 25.00 H new ATOM 0 HB3 LYS A 9 -1.570 9.203 -14.244 1.00 25.00 H new ATOM 0 HG2 LYS A 9 -3.993 8.269 -14.161 1.00 25.00 H new ATOM 0 HG3 LYS A 9 -3.330 7.021 -13.125 1.00 25.00 H new ATOM 0 HD2 LYS A 9 -2.290 8.843 -11.741 1.00 25.00 H new ATOM 0 HD3 LYS A 9 -3.179 10.003 -12.708 1.00 25.00 H new ATOM 0 HE2 LYS A 9 -5.314 9.069 -12.008 1.00 25.00 H new ATOM 0 HE3 LYS A 9 -4.529 7.706 -11.236 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 -5.204 9.538 -9.690 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 -3.556 9.135 -9.599 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 -4.043 10.537 -10.424 1.00 25.00 H new ATOM 125 N ALA A 10 -0.730 9.040 -17.041 1.00 25.00 N ATOM 126 CA ALA A 10 0.416 9.506 -17.805 1.00 25.00 C ATOM 127 C ALA A 10 1.509 9.928 -16.828 1.00 25.00 C ATOM 128 O ALA A 10 1.219 10.376 -15.710 1.00 25.00 O ATOM 129 CB ALA A 10 0.007 10.685 -18.701 1.00 25.00 C ATOM 0 H ALA A 10 -1.547 9.648 -17.088 1.00 25.00 H new ATOM 0 HA ALA A 10 0.789 8.708 -18.447 1.00 25.00 H new ATOM 0 HB1 ALA A 10 0.872 11.027 -19.269 1.00 25.00 H new ATOM 0 HB2 ALA A 10 -0.776 10.365 -19.389 1.00 25.00 H new ATOM 0 HB3 ALA A 10 -0.366 11.501 -18.081 1.00 25.00 H new ATOM 135 N ASP A 11 2.751 9.804 -17.262 1.00 25.00 N ATOM 136 CA ASP A 11 3.890 10.199 -16.444 1.00 25.00 C ATOM 137 C ASP A 11 3.933 11.724 -16.275 1.00 25.00 C ATOM 138 O ASP A 11 3.257 12.471 -16.994 1.00 25.00 O ATOM 139 CB ASP A 11 5.193 9.701 -17.075 1.00 25.00 C ATOM 140 CG ASP A 11 5.454 8.218 -16.807 1.00 25.00 C ATOM 141 OD1 ASP A 11 6.407 7.683 -17.412 1.00 25.00 O ATOM 142 OD2 ASP A 11 4.770 7.597 -15.960 1.00 25.00 O ATOM 0 H ASP A 11 2.999 9.432 -18.179 1.00 25.00 H new ATOM 0 HA ASP A 11 3.779 9.746 -15.459 1.00 25.00 H new ATOM 0 HB2 ASP A 11 5.158 9.870 -18.151 1.00 25.00 H new ATOM 0 HB3 ASP A 11 6.026 10.287 -16.687 1.00 25.00 H new ATOM 147 N GLY A 12 4.720 12.183 -15.309 1.00 25.00 N ATOM 148 CA GLY A 12 4.826 13.605 -15.012 1.00 25.00 C ATOM 149 C GLY A 12 4.422 13.874 -13.576 1.00 25.00 C ATOM 150 O GLY A 12 4.167 12.935 -12.823 1.00 25.00 O ATOM 0 H GLY A 12 5.297 11.587 -14.716 1.00 25.00 H new ATOM 0 HA2 GLY A 12 5.849 13.943 -15.179 1.00 25.00 H new ATOM 0 HA3 GLY A 12 4.188 14.173 -15.689 1.00 25.00 H new ATOM 154 N LEU A 13 4.368 15.137 -13.172 1.00 25.00 N ATOM 155 CA LEU A 13 4.069 15.474 -11.778 1.00 25.00 C ATOM 156 C LEU A 13 2.591 15.738 -11.515 1.00 25.00 C ATOM 157 O LEU A 13 1.850 16.187 -12.391 1.00 25.00 O ATOM 158 CB LEU A 13 4.837 16.727 -11.360 1.00 25.00 C ATOM 159 CG LEU A 13 6.368 16.768 -11.437 1.00 25.00 C ATOM 160 CD1 LEU A 13 6.854 18.019 -10.708 1.00 25.00 C ATOM 161 CD2 LEU A 13 7.014 15.554 -10.823 1.00 25.00 C ATOM 0 H LEU A 13 4.525 15.941 -13.780 1.00 25.00 H new ATOM 0 HA LEU A 13 4.370 14.601 -11.200 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.463 17.550 -11.968 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.562 16.943 -10.328 1.00 25.00 H new ATOM 0 HG LEU A 13 6.651 16.783 -12.490 1.00 25.00 H new ATOM 0 HD11 LEU A 13 7.942 18.066 -10.752 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.433 18.904 -11.184 1.00 25.00 H new ATOM 0 HD13 LEU A 13 6.534 17.981 -9.667 1.00 25.00 H new ATOM 0 HD21 LEU A 13 8.098 15.637 -10.906 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.735 15.486 -9.772 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.678 14.659 -11.346 1.00 25.00 H new ATOM 173 N TYR A 14 2.182 15.478 -10.286 1.00 25.00 N ATOM 174 CA TYR A 14 0.813 15.694 -9.828 1.00 25.00 C ATOM 175 C TYR A 14 0.904 16.412 -8.468 1.00 25.00 C ATOM 176 O TYR A 14 1.886 16.239 -7.745 1.00 25.00 O ATOM 177 CB TYR A 14 0.086 14.347 -9.714 1.00 25.00 C ATOM 178 CG TYR A 14 -0.159 13.695 -11.055 1.00 25.00 C ATOM 179 CD1 TYR A 14 0.814 12.873 -11.624 1.00 25.00 C ATOM 180 CD2 TYR A 14 -1.360 13.905 -11.765 1.00 25.00 C ATOM 181 CE1 TYR A 14 0.614 12.256 -12.893 1.00 25.00 C ATOM 182 CE2 TYR A 14 -1.576 13.284 -13.031 1.00 25.00 C ATOM 183 CZ TYR A 14 -0.585 12.463 -13.580 1.00 25.00 C ATOM 184 OH TYR A 14 -0.796 11.881 -14.801 1.00 25.00 O ATOM 0 H TYR A 14 2.798 15.105 -9.564 1.00 25.00 H new ATOM 0 HA TYR A 14 0.243 16.304 -10.529 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.675 13.674 -9.091 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -0.868 14.497 -9.209 1.00 25.00 H new ATOM 0 HD1 TYR A 14 1.738 12.701 -11.092 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.124 14.543 -11.346 1.00 25.00 H new ATOM 0 HE1 TYR A 14 1.385 11.632 -13.321 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -2.501 13.447 -13.564 1.00 25.00 H new ATOM 0 HH TYR A 14 0.051 11.529 -15.146 1.00 25.00 H new ATOM 194 N PRO A 15 -0.081 17.268 -8.128 1.00 25.00 N ATOM 195 CA PRO A 15 0.075 18.047 -6.887 1.00 25.00 C ATOM 196 C PRO A 15 -0.127 17.239 -5.610 1.00 25.00 C ATOM 197 O PRO A 15 -0.972 16.349 -5.557 1.00 25.00 O ATOM 198 CB PRO A 15 -1.020 19.108 -7.015 1.00 25.00 C ATOM 199 CG PRO A 15 -2.077 18.449 -7.823 1.00 25.00 C ATOM 200 CD PRO A 15 -1.328 17.622 -8.835 1.00 25.00 C ATOM 0 HA PRO A 15 1.089 18.435 -6.793 1.00 25.00 H new ATOM 0 HB2 PRO A 15 -1.397 19.411 -6.038 1.00 25.00 H new ATOM 0 HB3 PRO A 15 -0.647 20.007 -7.505 1.00 25.00 H new ATOM 0 HG2 PRO A 15 -2.720 17.826 -7.201 1.00 25.00 H new ATOM 0 HG3 PRO A 15 -2.719 19.184 -8.309 1.00 25.00 H new ATOM 0 HD2 PRO A 15 -1.891 16.735 -9.126 1.00 25.00 H new ATOM 0 HD3 PRO A 15 -1.128 18.186 -9.746 1.00 25.00 H new ATOM 208 N ASN A 16 0.619 17.572 -4.563 1.00 25.00 N ATOM 209 CA ASN A 16 0.464 16.913 -3.269 1.00 25.00 C ATOM 210 C ASN A 16 -0.322 17.818 -2.305 1.00 25.00 C ATOM 211 O ASN A 16 0.091 18.942 -2.029 1.00 25.00 O ATOM 212 CB ASN A 16 1.838 16.572 -2.674 1.00 25.00 C ATOM 213 CG ASN A 16 1.745 15.588 -1.528 1.00 25.00 C ATOM 214 OD1 ASN A 16 0.681 15.389 -0.949 1.00 25.00 O ATOM 215 ND2 ASN A 16 2.832 14.959 -1.214 1.00 25.00 N ATOM 0 H ASN A 16 1.338 18.295 -4.584 1.00 25.00 H new ATOM 0 HA ASN A 16 -0.091 15.986 -3.414 1.00 25.00 H new ATOM 0 HB2 ASN A 16 2.475 16.157 -3.455 1.00 25.00 H new ATOM 0 HB3 ASN A 16 2.317 17.487 -2.325 1.00 25.00 H new ATOM 0 HD21 ASN A 16 2.823 14.270 -0.462 1.00 25.00 H new ATOM 0 HD22 ASN A 16 3.697 15.152 -1.719 1.00 25.00 H new ATOM 222 N PRO A 17 -1.481 17.354 -1.797 1.00 25.00 N ATOM 223 CA PRO A 17 -2.176 18.235 -0.855 1.00 25.00 C ATOM 224 C PRO A 17 -1.559 18.251 0.547 1.00 25.00 C ATOM 225 O PRO A 17 -1.860 19.134 1.338 1.00 25.00 O ATOM 226 CB PRO A 17 -3.575 17.620 -0.790 1.00 25.00 C ATOM 227 CG PRO A 17 -3.319 16.170 -0.963 1.00 25.00 C ATOM 228 CD PRO A 17 -2.243 16.105 -2.014 1.00 25.00 C ATOM 0 HA PRO A 17 -2.137 19.273 -1.184 1.00 25.00 H new ATOM 0 HB2 PRO A 17 -4.063 17.831 0.161 1.00 25.00 H new ATOM 0 HB3 PRO A 17 -4.223 18.010 -1.575 1.00 25.00 H new ATOM 0 HG2 PRO A 17 -2.992 15.710 -0.030 1.00 25.00 H new ATOM 0 HG3 PRO A 17 -4.218 15.642 -1.281 1.00 25.00 H new ATOM 0 HD2 PRO A 17 -1.614 15.223 -1.892 1.00 25.00 H new ATOM 0 HD3 PRO A 17 -2.664 16.060 -3.018 1.00 25.00 H new ATOM 236 N ARG A 18 -0.751 17.242 0.859 1.00 25.00 N ATOM 237 CA ARG A 18 -0.171 17.097 2.206 1.00 25.00 C ATOM 238 C ARG A 18 0.877 18.159 2.491 1.00 25.00 C ATOM 239 O ARG A 18 0.801 18.851 3.500 1.00 25.00 O ATOM 240 CB ARG A 18 0.488 15.728 2.375 1.00 25.00 C ATOM 241 CG ARG A 18 -0.446 14.545 2.261 1.00 25.00 C ATOM 242 CD ARG A 18 0.361 13.256 2.389 1.00 25.00 C ATOM 243 NE ARG A 18 -0.504 12.067 2.406 1.00 25.00 N ATOM 244 CZ ARG A 18 -1.064 11.545 3.494 1.00 25.00 C ATOM 245 NH1 ARG A 18 -1.816 10.488 3.371 1.00 25.00 N ATOM 246 NH2 ARG A 18 -0.886 12.052 4.690 1.00 25.00 N ATOM 0 H ARG A 18 -0.478 16.509 0.204 1.00 25.00 H new ATOM 0 HA ARG A 18 -0.999 17.208 2.907 1.00 25.00 H new ATOM 0 HB2 ARG A 18 1.272 15.625 1.625 1.00 25.00 H new ATOM 0 HB3 ARG A 18 0.974 15.694 3.350 1.00 25.00 H new ATOM 0 HG2 ARG A 18 -1.207 14.591 3.040 1.00 25.00 H new ATOM 0 HG3 ARG A 18 -0.967 14.569 1.304 1.00 25.00 H new ATOM 0 HD2 ARG A 18 1.062 13.183 1.558 1.00 25.00 H new ATOM 0 HD3 ARG A 18 0.953 13.288 3.304 1.00 25.00 H new ATOM 0 HE ARG A 18 -0.689 11.607 1.515 1.00 25.00 H new ATOM 0 HH11 ARG A 18 -1.967 10.074 2.451 1.00 25.00 H new ATOM 0 HH12 ARG A 18 -2.253 10.075 4.195 1.00 25.00 H new ATOM 0 HH21 ARG A 18 -0.300 12.878 4.812 1.00 25.00 H new ATOM 0 HH22 ARG A 18 -1.334 11.621 5.499 1.00 25.00 H new ATOM 260 N GLU A 19 1.846 18.297 1.598 1.00 25.00 N ATOM 261 CA GLU A 19 2.873 19.320 1.739 1.00 25.00 C ATOM 262 C GLU A 19 2.886 20.128 0.456 1.00 25.00 C ATOM 263 O GLU A 19 2.775 19.576 -0.627 1.00 25.00 O ATOM 264 CB GLU A 19 4.269 18.740 1.944 1.00 25.00 C ATOM 265 CG GLU A 19 4.412 17.649 3.006 1.00 25.00 C ATOM 266 CD GLU A 19 4.019 16.253 2.508 1.00 25.00 C ATOM 267 OE1 GLU A 19 3.512 15.447 3.317 1.00 25.00 O ATOM 268 OE2 GLU A 19 4.221 15.960 1.313 1.00 25.00 O ATOM 0 H GLU A 19 1.943 17.713 0.767 1.00 25.00 H new ATOM 0 HA GLU A 19 2.635 19.918 2.619 1.00 25.00 H new ATOM 0 HB2 GLU A 19 4.612 18.335 0.992 1.00 25.00 H new ATOM 0 HB3 GLU A 19 4.942 19.557 2.203 1.00 25.00 H new ATOM 0 HG2 GLU A 19 5.445 17.624 3.353 1.00 25.00 H new ATOM 0 HG3 GLU A 19 3.793 17.907 3.865 1.00 25.00 H new ATOM 275 N ARG A 20 3.065 21.433 0.573 1.00 25.00 N ATOM 276 CA ARG A 20 3.167 22.296 -0.613 1.00 25.00 C ATOM 277 C ARG A 20 4.576 22.210 -1.142 1.00 25.00 C ATOM 278 O ARG A 20 4.865 22.529 -2.283 1.00 25.00 O ATOM 279 CB ARG A 20 2.840 23.747 -0.250 1.00 25.00 C ATOM 280 CG ARG A 20 1.494 23.911 0.432 1.00 25.00 C ATOM 281 CD ARG A 20 0.373 23.316 -0.413 1.00 25.00 C ATOM 282 NE ARG A 20 -0.959 23.696 0.082 1.00 25.00 N ATOM 283 CZ ARG A 20 -2.101 23.181 -0.355 1.00 25.00 C ATOM 284 NH1 ARG A 20 -2.142 22.260 -1.290 1.00 25.00 N ATOM 285 NH2 ARG A 20 -3.225 23.607 0.155 1.00 25.00 N ATOM 0 H ARG A 20 3.143 21.923 1.464 1.00 25.00 H new ATOM 0 HA ARG A 20 2.456 21.964 -1.369 1.00 25.00 H new ATOM 0 HB2 ARG A 20 3.620 24.134 0.405 1.00 25.00 H new ATOM 0 HB3 ARG A 20 2.856 24.352 -1.156 1.00 25.00 H new ATOM 0 HG2 ARG A 20 1.516 23.425 1.407 1.00 25.00 H new ATOM 0 HG3 ARG A 20 1.299 24.969 0.608 1.00 25.00 H new ATOM 0 HD2 ARG A 20 0.483 23.648 -1.445 1.00 25.00 H new ATOM 0 HD3 ARG A 20 0.461 22.230 -0.417 1.00 25.00 H new ATOM 0 HE ARG A 20 -1.008 24.406 0.813 1.00 25.00 H new ATOM 0 HH11 ARG A 20 -1.276 21.917 -1.706 1.00 25.00 H new ATOM 0 HH12 ARG A 20 -3.040 21.888 -1.600 1.00 25.00 H new ATOM 0 HH21 ARG A 20 -3.217 24.326 0.879 1.00 25.00 H new ATOM 0 HH22 ARG A 20 -4.111 23.221 -0.170 1.00 25.00 H new ATOM 299 N SER A 21 5.439 21.748 -0.256 1.00 25.00 N ATOM 300 CA SER A 21 6.859 21.582 -0.522 1.00 25.00 C ATOM 301 C SER A 21 7.177 20.342 -1.348 1.00 25.00 C ATOM 302 O SER A 21 8.348 20.054 -1.602 1.00 25.00 O ATOM 303 CB SER A 21 7.577 21.445 0.816 1.00 25.00 C ATOM 304 OG SER A 21 7.074 22.396 1.744 1.00 25.00 O ATOM 0 H SER A 21 5.169 21.472 0.688 1.00 25.00 H new ATOM 0 HA SER A 21 7.186 22.451 -1.093 1.00 25.00 H new ATOM 0 HB2 SER A 21 7.441 20.437 1.208 1.00 25.00 H new ATOM 0 HB3 SER A 21 8.648 21.592 0.679 1.00 25.00 H new ATOM 0 HG SER A 21 7.541 22.297 2.600 1.00 25.00 H new ATOM 310 N SER A 22 6.152 19.576 -1.699 1.00 25.00 N ATOM 311 CA SER A 22 6.345 18.295 -2.361 1.00 25.00 C ATOM 312 C SER A 22 5.359 18.082 -3.495 1.00 25.00 C ATOM 313 O SER A 22 4.396 18.832 -3.662 1.00 25.00 O ATOM 314 CB SER A 22 6.162 17.171 -1.342 1.00 25.00 C ATOM 315 OG SER A 22 4.796 17.058 -1.023 1.00 25.00 O ATOM 0 H SER A 22 5.176 19.822 -1.535 1.00 25.00 H new ATOM 0 HA SER A 22 7.352 18.290 -2.779 1.00 25.00 H new ATOM 0 HB2 SER A 22 6.532 16.230 -1.749 1.00 25.00 H new ATOM 0 HB3 SER A 22 6.742 17.380 -0.443 1.00 25.00 H new ATOM 0 HG SER A 22 4.696 16.568 -0.180 1.00 25.00 H new ATOM 321 N PHE A 23 5.603 17.040 -4.268 1.00 25.00 N ATOM 322 CA PHE A 23 4.733 16.660 -5.363 1.00 25.00 C ATOM 323 C PHE A 23 4.688 15.145 -5.447 1.00 25.00 C ATOM 324 O PHE A 23 5.485 14.441 -4.810 1.00 25.00 O ATOM 325 CB PHE A 23 5.242 17.253 -6.688 1.00 25.00 C ATOM 326 CG PHE A 23 6.698 16.995 -6.956 1.00 25.00 C ATOM 327 CD1 PHE A 23 7.604 18.049 -6.888 1.00 25.00 C ATOM 328 CD2 PHE A 23 7.163 15.713 -7.302 1.00 25.00 C ATOM 329 CE1 PHE A 23 8.982 17.848 -7.144 1.00 25.00 C ATOM 330 CE2 PHE A 23 8.527 15.495 -7.580 1.00 25.00 C ATOM 331 CZ PHE A 23 9.444 16.567 -7.492 1.00 25.00 C ATOM 0 H PHE A 23 6.414 16.432 -4.153 1.00 25.00 H new ATOM 0 HA PHE A 23 3.731 17.049 -5.184 1.00 25.00 H new ATOM 0 HB2 PHE A 23 4.654 16.841 -7.508 1.00 25.00 H new ATOM 0 HB3 PHE A 23 5.070 18.329 -6.682 1.00 25.00 H new ATOM 0 HD1 PHE A 23 7.250 19.038 -6.636 1.00 25.00 H new ATOM 0 HD2 PHE A 23 6.468 14.888 -7.355 1.00 25.00 H new ATOM 0 HE1 PHE A 23 9.674 18.674 -7.072 1.00 25.00 H new ATOM 0 HE2 PHE A 23 8.871 14.510 -7.860 1.00 25.00 H new ATOM 0 HZ PHE A 23 10.493 16.403 -7.691 1.00 25.00 H new ATOM 341 N TYR A 24 3.812 14.658 -6.304 1.00 25.00 N ATOM 342 CA TYR A 24 3.751 13.249 -6.640 1.00 25.00 C ATOM 343 C TYR A 24 4.300 13.212 -8.041 1.00 25.00 C ATOM 344 O TYR A 24 4.181 14.191 -8.765 1.00 25.00 O ATOM 345 CB TYR A 24 2.311 12.733 -6.670 1.00 25.00 C ATOM 346 CG TYR A 24 1.638 12.659 -5.322 1.00 25.00 C ATOM 347 CD1 TYR A 24 1.989 11.668 -4.397 1.00 25.00 C ATOM 348 CD2 TYR A 24 0.615 13.560 -4.975 1.00 25.00 C ATOM 349 CE1 TYR A 24 1.346 11.586 -3.132 1.00 25.00 C ATOM 350 CE2 TYR A 24 -0.040 13.467 -3.718 1.00 25.00 C ATOM 351 CZ TYR A 24 0.342 12.490 -2.803 1.00 25.00 C ATOM 352 OH TYR A 24 -0.280 12.415 -1.581 1.00 25.00 O ATOM 0 H TYR A 24 3.120 15.230 -6.788 1.00 25.00 H new ATOM 0 HA TYR A 24 4.289 12.635 -5.917 1.00 25.00 H new ATOM 0 HB2 TYR A 24 1.722 13.380 -7.320 1.00 25.00 H new ATOM 0 HB3 TYR A 24 2.305 11.740 -7.119 1.00 25.00 H new ATOM 0 HD1 TYR A 24 2.760 10.955 -4.649 1.00 25.00 H new ATOM 0 HD2 TYR A 24 0.324 14.332 -5.673 1.00 25.00 H new ATOM 0 HE1 TYR A 24 1.637 10.822 -2.427 1.00 25.00 H new ATOM 0 HE2 TYR A 24 -0.835 14.155 -3.472 1.00 25.00 H new ATOM 0 HH TYR A 24 -0.140 13.252 -1.091 1.00 25.00 H new ATOM 362 N SER A 25 4.880 12.097 -8.429 1.00 25.00 N ATOM 363 CA SER A 25 5.408 11.939 -9.771 1.00 25.00 C ATOM 364 C SER A 25 5.088 10.546 -10.239 1.00 25.00 C ATOM 365 O SER A 25 5.143 9.594 -9.457 1.00 25.00 O ATOM 366 CB SER A 25 6.922 12.155 -9.775 1.00 25.00 C ATOM 367 OG SER A 25 7.442 12.030 -11.088 1.00 25.00 O ATOM 0 H SER A 25 4.999 11.280 -7.831 1.00 25.00 H new ATOM 0 HA SER A 25 4.958 12.675 -10.437 1.00 25.00 H new ATOM 0 HB2 SER A 25 7.154 13.144 -9.379 1.00 25.00 H new ATOM 0 HB3 SER A 25 7.400 11.428 -9.118 1.00 25.00 H new ATOM 0 HG SER A 25 8.411 12.173 -11.071 1.00 25.00 H new ATOM 373 N CYS A 26 4.772 10.432 -11.514 1.00 25.00 N ATOM 374 CA CYS A 26 4.566 9.145 -12.155 1.00 25.00 C ATOM 375 C CYS A 26 5.721 9.013 -13.134 1.00 25.00 C ATOM 376 O CYS A 26 5.996 9.940 -13.899 1.00 25.00 O ATOM 377 CB CYS A 26 3.221 9.095 -12.880 1.00 25.00 C ATOM 378 SG CYS A 26 1.840 8.585 -11.807 1.00 25.00 S ATOM 0 H CYS A 26 4.650 11.230 -12.137 1.00 25.00 H new ATOM 0 HA CYS A 26 4.543 8.328 -11.434 1.00 25.00 H new ATOM 0 HB2 CYS A 26 3.004 10.079 -13.296 1.00 25.00 H new ATOM 0 HB3 CYS A 26 3.294 8.403 -13.719 1.00 25.00 H new ATOM 383 N ALA A 27 6.417 7.890 -13.072 1.00 25.00 N ATOM 384 CA ALA A 27 7.542 7.615 -13.961 1.00 25.00 C ATOM 385 C ALA A 27 7.522 6.122 -14.266 1.00 25.00 C ATOM 386 O ALA A 27 7.674 5.301 -13.355 1.00 25.00 O ATOM 387 CB ALA A 27 8.863 8.025 -13.296 1.00 25.00 C ATOM 0 H ALA A 27 6.221 7.142 -12.406 1.00 25.00 H new ATOM 0 HA ALA A 27 7.458 8.189 -14.884 1.00 25.00 H new ATOM 0 HB1 ALA A 27 9.692 7.813 -13.972 1.00 25.00 H new ATOM 0 HB2 ALA A 27 8.841 9.091 -13.071 1.00 25.00 H new ATOM 0 HB3 ALA A 27 8.995 7.462 -12.372 1.00 25.00 H new ATOM 393 N ALA A 28 7.265 5.783 -15.523 1.00 25.00 N ATOM 394 CA ALA A 28 7.087 4.400 -15.974 1.00 25.00 C ATOM 395 C ALA A 28 5.965 3.720 -15.171 1.00 25.00 C ATOM 396 O ALA A 28 6.044 2.535 -14.840 1.00 25.00 O ATOM 397 CB ALA A 28 8.418 3.610 -15.880 1.00 25.00 C ATOM 0 H ALA A 28 7.172 6.468 -16.273 1.00 25.00 H new ATOM 0 HA ALA A 28 6.792 4.409 -17.023 1.00 25.00 H new ATOM 0 HB1 ALA A 28 8.259 2.587 -16.220 1.00 25.00 H new ATOM 0 HB2 ALA A 28 9.170 4.088 -16.508 1.00 25.00 H new ATOM 0 HB3 ALA A 28 8.762 3.599 -14.846 1.00 25.00 H new ATOM 403 N GLY A 29 4.946 4.499 -14.819 1.00 25.00 N ATOM 404 CA GLY A 29 3.821 3.988 -14.046 1.00 25.00 C ATOM 405 C GLY A 29 4.111 3.773 -12.567 1.00 25.00 C ATOM 406 O GLY A 29 3.229 3.364 -11.803 1.00 25.00 O ATOM 0 H GLY A 29 4.877 5.488 -15.058 1.00 25.00 H new ATOM 0 HA2 GLY A 29 2.987 4.683 -14.141 1.00 25.00 H new ATOM 0 HA3 GLY A 29 3.499 3.042 -14.481 1.00 25.00 H new ATOM 410 N ARG A 30 5.341 4.037 -12.144 1.00 25.00 N ATOM 411 CA ARG A 30 5.711 3.891 -10.737 1.00 25.00 C ATOM 412 C ARG A 30 5.429 5.196 -10.034 1.00 25.00 C ATOM 413 O ARG A 30 5.523 6.260 -10.641 1.00 25.00 O ATOM 414 CB ARG A 30 7.193 3.569 -10.592 1.00 25.00 C ATOM 415 CG ARG A 30 7.651 2.364 -11.373 1.00 25.00 C ATOM 416 CD ARG A 30 9.112 2.104 -11.100 1.00 25.00 C ATOM 417 NE ARG A 30 9.675 1.140 -12.061 1.00 25.00 N ATOM 418 CZ ARG A 30 10.933 0.712 -12.065 1.00 25.00 C ATOM 419 NH1 ARG A 30 11.315 -0.132 -12.984 1.00 25.00 N ATOM 420 NH2 ARG A 30 11.813 1.115 -11.180 1.00 25.00 N ATOM 0 H ARG A 30 6.098 4.352 -12.750 1.00 25.00 H new ATOM 0 HA ARG A 30 5.134 3.075 -10.302 1.00 25.00 H new ATOM 0 HB2 ARG A 30 7.773 4.435 -10.912 1.00 25.00 H new ATOM 0 HB3 ARG A 30 7.415 3.408 -9.537 1.00 25.00 H new ATOM 0 HG2 ARG A 30 7.059 1.492 -11.095 1.00 25.00 H new ATOM 0 HG3 ARG A 30 7.494 2.529 -12.439 1.00 25.00 H new ATOM 0 HD2 ARG A 30 9.666 3.041 -11.155 1.00 25.00 H new ATOM 0 HD3 ARG A 30 9.232 1.722 -10.086 1.00 25.00 H new ATOM 0 HE ARG A 30 9.051 0.772 -12.779 1.00 25.00 H new ATOM 0 HH11 ARG A 30 10.651 -0.455 -13.688 1.00 25.00 H new ATOM 0 HH12 ARG A 30 12.278 -0.469 -12.999 1.00 25.00 H new ATOM 0 HH21 ARG A 30 11.540 1.780 -10.456 1.00 25.00 H new ATOM 0 HH22 ARG A 30 12.770 0.764 -11.216 1.00 25.00 H new ATOM 434 N LEU A 31 5.112 5.110 -8.756 1.00 25.00 N ATOM 435 CA LEU A 31 4.809 6.288 -7.953 1.00 25.00 C ATOM 436 C LEU A 31 6.074 6.768 -7.238 1.00 25.00 C ATOM 437 O LEU A 31 6.684 6.017 -6.478 1.00 25.00 O ATOM 438 CB LEU A 31 3.737 5.933 -6.911 1.00 25.00 C ATOM 439 CG LEU A 31 2.761 7.032 -6.449 1.00 25.00 C ATOM 440 CD1 LEU A 31 1.986 6.508 -5.235 1.00 25.00 C ATOM 441 CD2 LEU A 31 3.429 8.349 -6.082 1.00 25.00 C ATOM 0 H LEU A 31 5.056 4.229 -8.244 1.00 25.00 H new ATOM 0 HA LEU A 31 4.441 7.082 -8.603 1.00 25.00 H new ATOM 0 HB2 LEU A 31 3.144 5.112 -7.314 1.00 25.00 H new ATOM 0 HB3 LEU A 31 4.249 5.553 -6.027 1.00 25.00 H new ATOM 0 HG LEU A 31 2.108 7.251 -7.294 1.00 25.00 H new ATOM 0 HD11 LEU A 31 1.288 7.272 -4.891 1.00 25.00 H new ATOM 0 HD12 LEU A 31 1.433 5.611 -5.516 1.00 25.00 H new ATOM 0 HD13 LEU A 31 2.684 6.268 -4.433 1.00 25.00 H new ATOM 0 HD21 LEU A 31 2.671 9.066 -5.768 1.00 25.00 H new ATOM 0 HD22 LEU A 31 4.133 8.185 -5.266 1.00 25.00 H new ATOM 0 HD23 LEU A 31 3.962 8.740 -6.948 1.00 25.00 H new ATOM 453 N PHE A 32 6.432 8.025 -7.435 1.00 25.00 N ATOM 454 CA PHE A 32 7.520 8.646 -6.681 1.00 25.00 C ATOM 455 C PHE A 32 6.926 9.815 -5.911 1.00 25.00 C ATOM 456 O PHE A 32 6.118 10.565 -6.447 1.00 25.00 O ATOM 457 CB PHE A 32 8.622 9.147 -7.610 1.00 25.00 C ATOM 458 CG PHE A 32 9.450 8.054 -8.210 1.00 25.00 C ATOM 459 CD1 PHE A 32 8.967 7.325 -9.303 1.00 25.00 C ATOM 460 CD2 PHE A 32 10.725 7.755 -7.693 1.00 25.00 C ATOM 461 CE1 PHE A 32 9.750 6.303 -9.898 1.00 25.00 C ATOM 462 CE2 PHE A 32 11.514 6.728 -8.274 1.00 25.00 C ATOM 463 CZ PHE A 32 11.025 6.007 -9.379 1.00 25.00 C ATOM 0 H PHE A 32 5.986 8.643 -8.113 1.00 25.00 H new ATOM 0 HA PHE A 32 7.969 7.915 -6.009 1.00 25.00 H new ATOM 0 HB2 PHE A 32 8.170 9.730 -8.413 1.00 25.00 H new ATOM 0 HB3 PHE A 32 9.274 9.821 -7.054 1.00 25.00 H new ATOM 0 HD1 PHE A 32 7.986 7.543 -9.698 1.00 25.00 H new ATOM 0 HD2 PHE A 32 11.105 8.311 -6.849 1.00 25.00 H new ATOM 0 HE1 PHE A 32 9.370 5.754 -10.746 1.00 25.00 H new ATOM 0 HE2 PHE A 32 12.489 6.500 -7.868 1.00 25.00 H new ATOM 0 HZ PHE A 32 11.625 5.229 -9.827 1.00 25.00 H new ATOM 473 N GLN A 33 7.308 9.960 -4.654 1.00 25.00 N ATOM 474 CA GLN A 33 6.894 11.102 -3.837 1.00 25.00 C ATOM 475 C GLN A 33 8.184 11.843 -3.484 1.00 25.00 C ATOM 476 O GLN A 33 9.087 11.239 -2.910 1.00 25.00 O ATOM 477 CB GLN A 33 6.157 10.623 -2.580 1.00 25.00 C ATOM 478 CG GLN A 33 4.903 9.789 -2.885 1.00 25.00 C ATOM 479 CD GLN A 33 4.187 9.340 -1.630 1.00 25.00 C ATOM 480 OE1 GLN A 33 3.500 10.114 -0.988 1.00 25.00 O ATOM 481 NE2 GLN A 33 4.339 8.090 -1.283 1.00 25.00 N ATOM 0 H GLN A 33 7.911 9.297 -4.167 1.00 25.00 H new ATOM 0 HA GLN A 33 6.200 11.755 -4.366 1.00 25.00 H new ATOM 0 HB2 GLN A 33 6.840 10.029 -1.972 1.00 25.00 H new ATOM 0 HB3 GLN A 33 5.871 11.489 -1.984 1.00 25.00 H new ATOM 0 HG2 GLN A 33 4.220 10.377 -3.499 1.00 25.00 H new ATOM 0 HG3 GLN A 33 5.186 8.914 -3.471 1.00 25.00 H new ATOM 0 HE21 GLN A 33 4.923 7.472 -1.846 1.00 25.00 H new ATOM 0 HE22 GLN A 33 3.874 7.732 -0.449 1.00 25.00 H new ATOM 490 N GLN A 34 8.322 13.094 -3.903 1.00 25.00 N ATOM 491 CA GLN A 34 9.570 13.840 -3.694 1.00 25.00 C ATOM 492 C GLN A 34 9.281 15.296 -3.363 1.00 25.00 C ATOM 493 O GLN A 34 8.218 15.812 -3.697 1.00 25.00 O ATOM 494 CB GLN A 34 10.450 13.797 -4.956 1.00 25.00 C ATOM 495 CG GLN A 34 10.883 12.399 -5.388 1.00 25.00 C ATOM 496 CD GLN A 34 11.782 12.424 -6.601 1.00 25.00 C ATOM 497 OE1 GLN A 34 12.872 12.960 -6.566 1.00 25.00 O ATOM 498 NE2 GLN A 34 11.329 11.833 -7.675 1.00 25.00 N ATOM 0 H GLN A 34 7.593 13.617 -4.388 1.00 25.00 H new ATOM 0 HA GLN A 34 10.093 13.369 -2.862 1.00 25.00 H new ATOM 0 HB2 GLN A 34 9.906 14.263 -5.777 1.00 25.00 H new ATOM 0 HB3 GLN A 34 11.341 14.400 -4.781 1.00 25.00 H new ATOM 0 HG2 GLN A 34 11.403 11.912 -4.563 1.00 25.00 H new ATOM 0 HG3 GLN A 34 9.999 11.799 -5.606 1.00 25.00 H new ATOM 0 HE21 GLN A 34 10.408 11.394 -7.666 1.00 25.00 H new ATOM 0 HE22 GLN A 34 11.896 11.811 -8.523 1.00 25.00 H new ATOM 507 N SER A 35 10.242 15.948 -2.724 1.00 25.00 N ATOM 508 CA SER A 35 10.139 17.364 -2.390 1.00 25.00 C ATOM 509 C SER A 35 10.799 18.205 -3.482 1.00 25.00 C ATOM 510 O SER A 35 11.600 17.693 -4.267 1.00 25.00 O ATOM 511 CB SER A 35 10.822 17.620 -1.048 1.00 25.00 C ATOM 512 OG SER A 35 12.156 17.137 -1.081 1.00 25.00 O ATOM 0 H SER A 35 11.114 15.513 -2.422 1.00 25.00 H new ATOM 0 HA SER A 35 9.088 17.644 -2.318 1.00 25.00 H new ATOM 0 HB2 SER A 35 10.819 18.687 -0.827 1.00 25.00 H new ATOM 0 HB3 SER A 35 10.268 17.127 -0.249 1.00 25.00 H new ATOM 0 HG SER A 35 12.587 17.307 -0.217 1.00 25.00 H new ATOM 518 N CYS A 36 10.484 19.491 -3.515 1.00 25.00 N ATOM 519 CA CYS A 36 11.101 20.422 -4.462 1.00 25.00 C ATOM 520 C CYS A 36 11.921 21.424 -3.645 1.00 25.00 C ATOM 521 O CYS A 36 11.389 22.046 -2.737 1.00 25.00 O ATOM 522 CB CYS A 36 10.023 21.155 -5.263 1.00 25.00 C ATOM 523 SG CYS A 36 10.709 22.231 -6.564 1.00 25.00 S ATOM 0 H CYS A 36 9.799 19.921 -2.893 1.00 25.00 H new ATOM 0 HA CYS A 36 11.736 19.887 -5.168 1.00 25.00 H new ATOM 0 HB2 CYS A 36 9.356 20.423 -5.719 1.00 25.00 H new ATOM 0 HB3 CYS A 36 9.419 21.756 -4.583 1.00 25.00 H new ATOM 528 N PRO A 37 13.236 21.542 -3.909 1.00 25.00 N ATOM 529 CA PRO A 37 14.000 22.414 -3.002 1.00 25.00 C ATOM 530 C PRO A 37 13.892 23.939 -3.217 1.00 25.00 C ATOM 531 O PRO A 37 13.901 24.703 -2.260 1.00 25.00 O ATOM 532 CB PRO A 37 15.441 21.949 -3.241 1.00 25.00 C ATOM 533 CG PRO A 37 15.456 21.516 -4.675 1.00 25.00 C ATOM 534 CD PRO A 37 14.106 20.876 -4.899 1.00 25.00 C ATOM 0 HA PRO A 37 13.610 22.312 -1.989 1.00 25.00 H new ATOM 0 HB2 PRO A 37 16.154 22.754 -3.061 1.00 25.00 H new ATOM 0 HB3 PRO A 37 15.710 21.129 -2.575 1.00 25.00 H new ATOM 0 HG2 PRO A 37 15.607 22.364 -5.343 1.00 25.00 H new ATOM 0 HG3 PRO A 37 16.265 20.811 -4.867 1.00 25.00 H new ATOM 0 HD2 PRO A 37 13.751 21.036 -5.917 1.00 25.00 H new ATOM 0 HD3 PRO A 37 14.142 19.798 -4.740 1.00 25.00 H new ATOM 542 N THR A 38 13.908 24.390 -4.462 1.00 25.00 N ATOM 543 CA THR A 38 13.988 25.826 -4.758 1.00 25.00 C ATOM 544 C THR A 38 12.680 26.485 -5.200 1.00 25.00 C ATOM 545 O THR A 38 12.158 26.167 -6.262 1.00 25.00 O ATOM 546 CB THR A 38 15.043 26.068 -5.786 1.00 25.00 C ATOM 547 OG1 THR A 38 16.192 25.281 -5.466 1.00 25.00 O ATOM 548 CG2 THR A 38 15.451 27.532 -5.857 1.00 25.00 C ATOM 0 H THR A 38 13.867 23.791 -5.286 1.00 25.00 H new ATOM 0 HA THR A 38 14.236 26.298 -3.807 1.00 25.00 H new ATOM 0 HB THR A 38 14.633 25.788 -6.757 1.00 25.00 H new ATOM 0 HG1 THR A 38 16.890 25.433 -6.137 1.00 25.00 H new ATOM 0 HG21 THR A 38 16.220 27.659 -6.619 1.00 25.00 H new ATOM 0 HG22 THR A 38 14.583 28.140 -6.113 1.00 25.00 H new ATOM 0 HG23 THR A 38 15.842 27.848 -4.890 1.00 25.00 H new ATOM 556 N GLY A 39 12.182 27.444 -4.424 1.00 25.00 N ATOM 557 CA GLY A 39 11.040 28.240 -4.869 1.00 25.00 C ATOM 558 C GLY A 39 9.736 27.472 -4.864 1.00 25.00 C ATOM 559 O GLY A 39 8.824 27.797 -5.589 1.00 25.00 O ATOM 0 H GLY A 39 12.542 27.687 -3.501 1.00 25.00 H new ATOM 0 HA2 GLY A 39 10.942 29.113 -4.224 1.00 25.00 H new ATOM 0 HA3 GLY A 39 11.233 28.608 -5.877 1.00 25.00 H new ATOM 563 N LEU A 40 9.706 26.407 -4.082 1.00 25.00 N ATOM 564 CA LEU A 40 8.710 25.337 -4.186 1.00 25.00 C ATOM 565 C LEU A 40 7.208 25.692 -4.320 1.00 25.00 C ATOM 566 O LEU A 40 6.498 25.910 -3.335 1.00 25.00 O ATOM 567 CB LEU A 40 8.882 24.446 -2.926 1.00 25.00 C ATOM 568 CG LEU A 40 9.492 25.104 -1.648 1.00 25.00 C ATOM 569 CD1 LEU A 40 8.621 26.230 -1.047 1.00 25.00 C ATOM 570 CD2 LEU A 40 9.724 24.078 -0.551 1.00 25.00 C ATOM 0 H LEU A 40 10.386 26.252 -3.338 1.00 25.00 H new ATOM 0 HA LEU A 40 8.926 24.871 -5.147 1.00 25.00 H new ATOM 0 HB2 LEU A 40 7.903 24.046 -2.662 1.00 25.00 H new ATOM 0 HB3 LEU A 40 9.510 23.598 -3.199 1.00 25.00 H new ATOM 0 HG LEU A 40 10.432 25.535 -1.991 1.00 25.00 H new ATOM 0 HD11 LEU A 40 9.112 26.637 -0.163 1.00 25.00 H new ATOM 0 HD12 LEU A 40 8.489 27.021 -1.785 1.00 25.00 H new ATOM 0 HD13 LEU A 40 7.647 25.827 -0.769 1.00 25.00 H new ATOM 0 HD21 LEU A 40 10.149 24.570 0.324 1.00 25.00 H new ATOM 0 HD22 LEU A 40 8.776 23.614 -0.281 1.00 25.00 H new ATOM 0 HD23 LEU A 40 10.414 23.313 -0.908 1.00 25.00 H new ATOM 582 N VAL A 41 6.716 25.530 -5.547 1.00 25.00 N ATOM 583 CA VAL A 41 5.281 25.447 -5.860 1.00 25.00 C ATOM 584 C VAL A 41 5.208 24.532 -7.083 1.00 25.00 C ATOM 585 O VAL A 41 6.210 24.328 -7.765 1.00 25.00 O ATOM 586 CB VAL A 41 4.603 26.826 -6.215 1.00 25.00 C ATOM 587 CG1 VAL A 41 4.495 27.719 -4.983 1.00 25.00 C ATOM 588 CG2 VAL A 41 5.354 27.553 -7.325 1.00 25.00 C ATOM 0 H VAL A 41 7.311 25.451 -6.371 1.00 25.00 H new ATOM 0 HA VAL A 41 4.743 25.088 -4.983 1.00 25.00 H new ATOM 0 HB VAL A 41 3.598 26.604 -6.575 1.00 25.00 H new ATOM 0 HG11 VAL A 41 4.024 28.663 -5.258 1.00 25.00 H new ATOM 0 HG12 VAL A 41 3.893 27.220 -4.224 1.00 25.00 H new ATOM 0 HG13 VAL A 41 5.491 27.913 -4.586 1.00 25.00 H new ATOM 0 HG21 VAL A 41 4.857 28.499 -7.542 1.00 25.00 H new ATOM 0 HG22 VAL A 41 6.378 27.746 -7.005 1.00 25.00 H new ATOM 0 HG23 VAL A 41 5.365 26.935 -8.223 1.00 25.00 H new ATOM 598 N PHE A 42 4.036 23.991 -7.385 1.00 25.00 N ATOM 599 CA PHE A 42 3.869 23.130 -8.557 1.00 25.00 C ATOM 600 C PHE A 42 2.987 23.804 -9.603 1.00 25.00 C ATOM 601 O PHE A 42 1.893 24.278 -9.293 1.00 25.00 O ATOM 602 CB PHE A 42 3.246 21.796 -8.148 1.00 25.00 C ATOM 603 CG PHE A 42 2.778 20.973 -9.310 1.00 25.00 C ATOM 604 CD1 PHE A 42 3.688 20.510 -10.276 1.00 25.00 C ATOM 605 CD2 PHE A 42 1.416 20.685 -9.468 1.00 25.00 C ATOM 606 CE1 PHE A 42 3.237 19.777 -11.390 1.00 25.00 C ATOM 607 CE2 PHE A 42 0.960 19.929 -10.570 1.00 25.00 C ATOM 608 CZ PHE A 42 1.874 19.476 -11.534 1.00 25.00 C ATOM 0 H PHE A 42 3.186 24.130 -6.839 1.00 25.00 H new ATOM 0 HA PHE A 42 4.854 22.953 -8.989 1.00 25.00 H new ATOM 0 HB2 PHE A 42 3.977 21.223 -7.578 1.00 25.00 H new ATOM 0 HB3 PHE A 42 2.402 21.986 -7.485 1.00 25.00 H new ATOM 0 HD1 PHE A 42 4.742 20.718 -10.163 1.00 25.00 H new ATOM 0 HD2 PHE A 42 0.706 21.046 -8.738 1.00 25.00 H new ATOM 0 HE1 PHE A 42 3.943 19.445 -12.137 1.00 25.00 H new ATOM 0 HE2 PHE A 42 -0.091 19.700 -10.671 1.00 25.00 H new ATOM 0 HZ PHE A 42 1.531 18.900 -12.381 1.00 25.00 H new ATOM 618 N SER A 43 3.452 23.809 -10.847 1.00 25.00 N ATOM 619 CA SER A 43 2.689 24.365 -11.957 1.00 25.00 C ATOM 620 C SER A 43 2.162 23.234 -12.827 1.00 25.00 C ATOM 621 O SER A 43 2.928 22.523 -13.475 1.00 25.00 O ATOM 622 CB SER A 43 3.569 25.285 -12.795 1.00 25.00 C ATOM 623 OG SER A 43 2.870 25.739 -13.942 1.00 25.00 O ATOM 0 H SER A 43 4.361 23.431 -11.113 1.00 25.00 H new ATOM 0 HA SER A 43 1.854 24.942 -11.559 1.00 25.00 H new ATOM 0 HB2 SER A 43 3.887 26.138 -12.195 1.00 25.00 H new ATOM 0 HB3 SER A 43 4.472 24.755 -13.099 1.00 25.00 H new ATOM 0 HG SER A 43 3.450 26.329 -14.466 1.00 25.00 H new ATOM 629 N ASN A 44 0.846 23.075 -12.851 1.00 25.00 N ATOM 630 CA ASN A 44 0.213 22.012 -13.638 1.00 25.00 C ATOM 631 C ASN A 44 0.465 22.160 -15.136 1.00 25.00 C ATOM 632 O ASN A 44 0.604 21.167 -15.836 1.00 25.00 O ATOM 633 CB ASN A 44 -1.299 22.002 -13.398 1.00 25.00 C ATOM 634 CG ASN A 44 -1.746 20.844 -12.545 1.00 25.00 C ATOM 635 OD1 ASN A 44 -1.447 19.697 -12.825 1.00 25.00 O ATOM 636 ND2 ASN A 44 -2.473 21.138 -11.502 1.00 25.00 N ATOM 0 H ASN A 44 0.192 23.665 -12.337 1.00 25.00 H new ATOM 0 HA ASN A 44 0.662 21.075 -13.307 1.00 25.00 H new ATOM 0 HB2 ASN A 44 -1.592 22.936 -12.918 1.00 25.00 H new ATOM 0 HB3 ASN A 44 -1.815 21.961 -14.358 1.00 25.00 H new ATOM 0 HD21 ASN A 44 -2.811 20.395 -10.890 1.00 25.00 H new ATOM 0 HD22 ASN A 44 -2.704 22.111 -11.299 1.00 25.00 H new ATOM 643 N SER A 45 0.518 23.392 -15.627 1.00 25.00 N ATOM 644 CA SER A 45 0.727 23.638 -17.053 1.00 25.00 C ATOM 645 C SER A 45 2.139 23.252 -17.474 1.00 25.00 C ATOM 646 O SER A 45 2.357 22.798 -18.586 1.00 25.00 O ATOM 647 CB SER A 45 0.496 25.116 -17.356 1.00 25.00 C ATOM 648 OG SER A 45 1.197 25.917 -16.420 1.00 25.00 O ATOM 0 H SER A 45 0.420 24.236 -15.063 1.00 25.00 H new ATOM 0 HA SER A 45 0.019 23.027 -17.613 1.00 25.00 H new ATOM 0 HB2 SER A 45 0.832 25.345 -18.367 1.00 25.00 H new ATOM 0 HB3 SER A 45 -0.569 25.342 -17.315 1.00 25.00 H new ATOM 0 HG SER A 45 1.045 26.864 -16.622 1.00 25.00 H new ATOM 654 N CYS A 46 3.094 23.427 -16.571 1.00 25.00 N ATOM 655 CA CYS A 46 4.480 23.051 -16.842 1.00 25.00 C ATOM 656 C CYS A 46 4.662 21.555 -16.605 1.00 25.00 C ATOM 657 O CYS A 46 5.630 20.954 -17.069 1.00 25.00 O ATOM 658 CB CYS A 46 5.422 23.813 -15.902 1.00 25.00 C ATOM 659 SG CYS A 46 7.192 23.486 -16.204 1.00 25.00 S ATOM 0 H CYS A 46 2.938 23.826 -15.645 1.00 25.00 H new ATOM 0 HA CYS A 46 4.713 23.297 -17.878 1.00 25.00 H new ATOM 0 HB2 CYS A 46 5.237 24.882 -16.007 1.00 25.00 H new ATOM 0 HB3 CYS A 46 5.184 23.548 -14.872 1.00 25.00 H new ATOM 664 N LYS A 47 3.756 21.000 -15.800 1.00 25.00 N ATOM 665 CA LYS A 47 3.840 19.615 -15.320 1.00 25.00 C ATOM 666 C LYS A 47 5.147 19.474 -14.531 1.00 25.00 C ATOM 667 O LYS A 47 5.725 18.393 -14.433 1.00 25.00 O ATOM 668 CB LYS A 47 3.740 18.636 -16.510 1.00 25.00 C ATOM 669 CG LYS A 47 3.329 17.202 -16.184 1.00 25.00 C ATOM 670 CD LYS A 47 1.907 17.114 -15.649 1.00 25.00 C ATOM 671 CE LYS A 47 1.479 15.660 -15.503 1.00 25.00 C ATOM 672 NZ LYS A 47 0.211 15.570 -14.725 1.00 25.00 N ATOM 0 H LYS A 47 2.936 21.500 -15.458 1.00 25.00 H new ATOM 0 HA LYS A 47 3.010 19.368 -14.658 1.00 25.00 H new ATOM 0 HB2 LYS A 47 3.024 19.041 -17.225 1.00 25.00 H new ATOM 0 HB3 LYS A 47 4.708 18.607 -17.010 1.00 25.00 H new ATOM 0 HG2 LYS A 47 3.415 16.589 -17.081 1.00 25.00 H new ATOM 0 HG3 LYS A 47 4.018 16.788 -15.448 1.00 25.00 H new ATOM 0 HD2 LYS A 47 1.844 17.616 -14.684 1.00 25.00 H new ATOM 0 HD3 LYS A 47 1.226 17.633 -16.323 1.00 25.00 H new ATOM 0 HE2 LYS A 47 1.342 15.213 -16.488 1.00 25.00 H new ATOM 0 HE3 LYS A 47 2.262 15.092 -15.002 1.00 25.00 H new ATOM 0 HZ1 LYS A 47 -0.052 14.571 -14.604 1.00 25.00 H new ATOM 0 HZ2 LYS A 47 0.345 16.009 -13.792 1.00 25.00 H new ATOM 0 HZ3 LYS A 47 -0.546 16.067 -15.236 1.00 25.00 H new ATOM 686 N CYS A 48 5.604 20.590 -13.973 1.00 25.00 N ATOM 687 CA CYS A 48 6.896 20.664 -13.294 1.00 25.00 C ATOM 688 C CYS A 48 6.821 21.561 -12.050 1.00 25.00 C ATOM 689 O CYS A 48 5.856 22.306 -11.866 1.00 25.00 O ATOM 690 CB CYS A 48 7.949 21.228 -14.261 1.00 25.00 C ATOM 691 SG CYS A 48 7.951 23.051 -14.375 1.00 25.00 S ATOM 0 H CYS A 48 5.090 21.471 -13.978 1.00 25.00 H new ATOM 0 HA CYS A 48 7.173 19.658 -12.977 1.00 25.00 H new ATOM 0 HB2 CYS A 48 8.936 20.893 -13.943 1.00 25.00 H new ATOM 0 HB3 CYS A 48 7.776 20.812 -15.254 1.00 25.00 H new ATOM 696 N CYS A 49 7.852 21.510 -11.217 1.00 25.00 N ATOM 697 CA CYS A 49 7.963 22.416 -10.073 1.00 25.00 C ATOM 698 C CYS A 49 8.520 23.734 -10.603 1.00 25.00 C ATOM 699 O CYS A 49 9.418 23.728 -11.442 1.00 25.00 O ATOM 700 CB CYS A 49 8.920 21.845 -9.015 1.00 25.00 C ATOM 701 SG CYS A 49 9.079 22.921 -7.550 1.00 25.00 S ATOM 0 H CYS A 49 8.626 20.852 -11.309 1.00 25.00 H new ATOM 0 HA CYS A 49 6.989 22.551 -9.603 1.00 25.00 H new ATOM 0 HB2 CYS A 49 8.564 20.863 -8.702 1.00 25.00 H new ATOM 0 HB3 CYS A 49 9.904 21.700 -9.462 1.00 25.00 H new ATOM 706 N THR A 50 7.982 24.848 -10.138 1.00 25.00 N ATOM 707 CA THR A 50 8.393 26.174 -10.599 1.00 25.00 C ATOM 708 C THR A 50 8.648 27.052 -9.398 1.00 25.00 C ATOM 709 O THR A 50 8.294 26.689 -8.287 1.00 25.00 O ATOM 710 CB THR A 50 7.292 26.845 -11.459 1.00 25.00 C ATOM 711 OG1 THR A 50 6.053 26.831 -10.745 1.00 25.00 O ATOM 712 CG2 THR A 50 7.094 26.109 -12.764 1.00 25.00 C ATOM 0 H THR A 50 7.248 24.865 -9.430 1.00 25.00 H new ATOM 0 HA THR A 50 9.291 26.056 -11.206 1.00 25.00 H new ATOM 0 HB THR A 50 7.608 27.867 -11.669 1.00 25.00 H new ATOM 0 HG1 THR A 50 5.400 27.392 -11.212 1.00 25.00 H new ATOM 0 HG21 THR A 50 6.316 26.603 -13.346 1.00 25.00 H new ATOM 0 HG22 THR A 50 8.026 26.112 -13.329 1.00 25.00 H new ATOM 0 HG23 THR A 50 6.797 25.080 -12.560 1.00 25.00 H new ATOM 720 N TRP A 51 9.260 28.205 -9.619 1.00 25.00 N ATOM 721 CA TRP A 51 9.485 29.163 -8.542 1.00 25.00 C ATOM 722 C TRP A 51 8.171 29.873 -8.216 1.00 25.00 C ATOM 723 O TRP A 51 7.332 30.085 -9.093 1.00 25.00 O ATOM 724 CB TRP A 51 10.516 30.212 -8.953 1.00 25.00 C ATOM 725 CG TRP A 51 11.906 29.684 -9.135 1.00 25.00 C ATOM 726 CD1 TRP A 51 12.395 28.469 -8.776 1.00 25.00 C ATOM 727 CD2 TRP A 51 13.018 30.383 -9.725 1.00 25.00 C ATOM 728 NE1 TRP A 51 13.716 28.345 -9.083 1.00 25.00 N ATOM 729 CE2 TRP A 51 14.144 29.508 -9.663 1.00 25.00 C ATOM 730 CE3 TRP A 51 13.180 31.660 -10.291 1.00 25.00 C ATOM 731 CZ2 TRP A 51 15.414 29.878 -10.152 1.00 25.00 C ATOM 732 CZ3 TRP A 51 14.457 32.044 -10.772 1.00 25.00 C ATOM 733 CH2 TRP A 51 15.562 31.144 -10.697 1.00 25.00 C ATOM 0 H TRP A 51 9.610 28.502 -10.530 1.00 25.00 H new ATOM 0 HA TRP A 51 9.856 28.621 -7.672 1.00 25.00 H new ATOM 0 HB2 TRP A 51 10.192 30.674 -9.886 1.00 25.00 H new ATOM 0 HB3 TRP A 51 10.536 30.998 -8.198 1.00 25.00 H new ATOM 0 HD1 TRP A 51 11.808 27.695 -8.304 1.00 25.00 H new ATOM 0 HE1 TRP A 51 14.291 27.521 -8.909 1.00 25.00 H new ATOM 0 HE3 TRP A 51 12.343 32.339 -10.358 1.00 25.00 H new ATOM 0 HZ2 TRP A 51 16.248 29.194 -10.103 1.00 25.00 H new ATOM 0 HZ3 TRP A 51 14.595 33.026 -11.199 1.00 25.00 H new ATOM 0 HH2 TRP A 51 16.527 31.454 -11.070 1.00 25.00 H new