USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 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 32 HIS : no HE2:sc= -1.47! C(o=-1.3!,f=-9!) USER MOD Set 1.2: B 117 TYR OH : rot 36:sc= 0.216 USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= -0.0159 (180deg=-0.18) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.0902 K(o=-0.09,f=-0.78) USER MOD Single : A 33 ASN : amide:sc= 1.1 K(o=1.1,f=-0.37) USER MOD Single : A 34 THR OG1 : rot 78:sc= 1.22 USER MOD Single : A 35 LYS NZ :NH3+ -174:sc= 1.09 (180deg=1.07) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0803 USER MOD Single : A 37 THR OG1 : rot 152:sc= -0.717 USER MOD Single : A 38 THR OG1 : rot -109:sc= 1.21 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 112 THR OG1 : rot 24:sc= 0.111 USER MOD Single : B 118 MET CE :methyl -153:sc= -0.324 (180deg=-1.33!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 10.809 -5.715 0.720 1.00 15.00 N ATOM 2 CA PHE A 12 11.622 -4.532 0.352 1.00 15.00 C ATOM 3 C PHE A 12 10.920 -3.240 0.762 1.00 15.00 C ATOM 4 O PHE A 12 11.472 -2.151 0.615 1.00 15.00 O ATOM 5 CB PHE A 12 11.893 -4.519 -1.160 1.00 15.00 C ATOM 6 CG PHE A 12 10.683 -4.204 -2.000 1.00 15.00 C ATOM 7 CD1 PHE A 12 9.694 -5.152 -2.209 1.00 15.00 C ATOM 8 CD2 PHE A 12 10.538 -2.955 -2.580 1.00 15.00 C ATOM 9 CE1 PHE A 12 8.586 -4.858 -2.978 1.00 15.00 C ATOM 10 CE2 PHE A 12 9.431 -2.656 -3.351 1.00 15.00 C ATOM 11 CZ PHE A 12 8.454 -3.609 -3.549 1.00 15.00 C ATOM 0 HA PHE A 12 12.571 -4.596 0.885 1.00 15.00 H new ATOM 0 HB2 PHE A 12 12.670 -3.785 -1.372 1.00 15.00 H new ATOM 0 HB3 PHE A 12 12.284 -5.492 -1.456 1.00 15.00 H new ATOM 0 HD1 PHE A 12 9.791 -6.132 -1.765 1.00 15.00 H new ATOM 0 HD2 PHE A 12 11.300 -2.205 -2.428 1.00 15.00 H new ATOM 0 HE1 PHE A 12 7.822 -5.606 -3.133 1.00 15.00 H new ATOM 0 HE2 PHE A 12 9.331 -1.678 -3.798 1.00 15.00 H new ATOM 0 HZ PHE A 12 7.587 -3.378 -4.150 1.00 15.00 H new ATOM 21 N LEU A 13 9.710 -3.367 1.290 1.00 15.00 N ATOM 22 CA LEU A 13 8.887 -2.206 1.593 1.00 15.00 C ATOM 23 C LEU A 13 8.745 -2.001 3.103 1.00 15.00 C ATOM 24 O LEU A 13 9.141 -2.863 3.889 1.00 15.00 O ATOM 25 CB LEU A 13 7.512 -2.350 0.913 1.00 15.00 C ATOM 26 CG LEU A 13 6.884 -3.750 0.941 1.00 15.00 C ATOM 27 CD1 LEU A 13 6.537 -4.169 2.358 1.00 15.00 C ATOM 28 CD2 LEU A 13 5.645 -3.791 0.062 1.00 15.00 C ATOM 0 H LEU A 13 9.278 -4.262 1.517 1.00 15.00 H new ATOM 0 HA LEU A 13 9.379 -1.317 1.198 1.00 15.00 H new ATOM 0 HB2 LEU A 13 6.820 -1.655 1.389 1.00 15.00 H new ATOM 0 HB3 LEU A 13 7.610 -2.040 -0.127 1.00 15.00 H new ATOM 0 HG LEU A 13 7.618 -4.455 0.551 1.00 15.00 H new ATOM 0 HD11 LEU A 13 6.094 -5.165 2.345 1.00 15.00 H new ATOM 0 HD12 LEU A 13 7.442 -4.182 2.965 1.00 15.00 H new ATOM 0 HD13 LEU A 13 5.825 -3.461 2.783 1.00 15.00 H new ATOM 0 HD21 LEU A 13 5.211 -4.790 0.092 1.00 15.00 H new ATOM 0 HD22 LEU A 13 4.916 -3.067 0.427 1.00 15.00 H new ATOM 0 HD23 LEU A 13 5.918 -3.545 -0.964 1.00 15.00 H new ATOM 40 N PRO A 14 8.211 -0.836 3.519 1.00 15.00 N ATOM 41 CA PRO A 14 7.921 -0.533 4.931 1.00 15.00 C ATOM 42 C PRO A 14 7.215 -1.674 5.662 1.00 15.00 C ATOM 43 O PRO A 14 6.214 -2.213 5.185 1.00 15.00 O ATOM 44 CB PRO A 14 6.996 0.673 4.825 1.00 15.00 C ATOM 45 CG PRO A 14 7.467 1.386 3.613 1.00 15.00 C ATOM 46 CD PRO A 14 7.872 0.309 2.646 1.00 15.00 C ATOM 0 HA PRO A 14 8.832 -0.365 5.505 1.00 15.00 H new ATOM 0 HB2 PRO A 14 5.954 0.369 4.728 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.063 1.305 5.710 1.00 15.00 H new ATOM 0 HG2 PRO A 14 6.679 2.013 3.195 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.306 2.042 3.845 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.063 0.063 1.959 1.00 15.00 H new ATOM 0 HD3 PRO A 14 8.724 0.616 2.039 1.00 15.00 H new ATOM 54 N LYS A 15 7.739 -2.019 6.833 1.00 15.00 N ATOM 55 CA LYS A 15 7.194 -3.109 7.633 1.00 15.00 C ATOM 56 C LYS A 15 5.791 -2.770 8.119 1.00 15.00 C ATOM 57 O LYS A 15 5.589 -1.776 8.819 1.00 15.00 O ATOM 58 CB LYS A 15 8.109 -3.391 8.825 1.00 15.00 C ATOM 59 CG LYS A 15 9.570 -3.542 8.434 1.00 15.00 C ATOM 60 CD LYS A 15 10.443 -3.884 9.626 1.00 15.00 C ATOM 61 CE LYS A 15 11.917 -3.860 9.254 1.00 15.00 C ATOM 62 NZ LYS A 15 12.212 -4.739 8.091 1.00 15.00 N1+ ATOM 0 H LYS A 15 8.546 -1.556 7.251 1.00 15.00 H new ATOM 0 HA LYS A 15 7.136 -4.001 7.009 1.00 15.00 H new ATOM 0 HB2 LYS A 15 8.015 -2.580 9.547 1.00 15.00 H new ATOM 0 HB3 LYS A 15 7.777 -4.302 9.323 1.00 15.00 H new ATOM 0 HG2 LYS A 15 9.665 -4.322 7.679 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.922 -2.615 7.980 1.00 15.00 H new ATOM 0 HD2 LYS A 15 10.257 -3.174 10.432 1.00 15.00 H new ATOM 0 HD3 LYS A 15 10.177 -4.871 10.004 1.00 15.00 H new ATOM 0 HE2 LYS A 15 12.216 -2.838 9.021 1.00 15.00 H new ATOM 0 HE3 LYS A 15 12.512 -4.179 10.110 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 13.241 -4.855 7.996 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 11.771 -5.669 8.238 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 11.831 -4.308 7.225 1.00 15.00 H new ATOM 76 N GLY A 16 4.831 -3.602 7.742 1.00 15.00 N ATOM 77 CA GLY A 16 3.447 -3.356 8.094 1.00 15.00 C ATOM 78 C GLY A 16 2.594 -3.134 6.863 1.00 15.00 C ATOM 79 O GLY A 16 1.362 -3.191 6.926 1.00 15.00 O ATOM 0 H GLY A 16 4.987 -4.449 7.195 1.00 15.00 H new ATOM 0 HA2 GLY A 16 3.058 -4.203 8.660 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.385 -2.483 8.744 1.00 15.00 H new ATOM 83 N TRP A 17 3.258 -2.886 5.742 1.00 15.00 N ATOM 84 CA TRP A 17 2.580 -2.678 4.473 1.00 15.00 C ATOM 85 C TRP A 17 2.606 -3.954 3.638 1.00 15.00 C ATOM 86 O TRP A 17 3.655 -4.560 3.430 1.00 15.00 O ATOM 87 CB TRP A 17 3.234 -1.535 3.688 1.00 15.00 C ATOM 88 CG TRP A 17 3.080 -0.180 4.317 1.00 15.00 C ATOM 89 CD1 TRP A 17 3.784 0.305 5.378 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.186 0.874 3.913 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.396 1.590 5.660 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.422 1.965 4.776 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.214 1.016 2.909 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.730 3.167 4.668 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.533 2.205 2.810 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.796 3.272 3.677 1.00 15.00 C ATOM 0 H TRP A 17 4.275 -2.824 5.688 1.00 15.00 H new ATOM 0 HA TRP A 17 1.545 -2.412 4.685 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.296 -1.750 3.575 1.00 15.00 H new ATOM 0 HB3 TRP A 17 2.806 -1.507 2.686 1.00 15.00 H new ATOM 0 HD1 TRP A 17 4.540 -0.244 5.920 1.00 15.00 H new ATOM 0 HE1 TRP A 17 3.773 2.172 6.408 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.006 0.205 2.227 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 1.924 3.987 5.343 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.222 2.319 2.046 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.250 4.196 3.560 1.00 15.00 H new ATOM 107 N GLU A 18 1.443 -4.349 3.166 1.00 15.00 N ATOM 108 CA GLU A 18 1.307 -5.494 2.284 1.00 15.00 C ATOM 109 C GLU A 18 1.282 -5.034 0.832 1.00 15.00 C ATOM 110 O GLU A 18 0.705 -3.993 0.520 1.00 15.00 O ATOM 111 CB GLU A 18 0.015 -6.242 2.612 1.00 15.00 C ATOM 112 CG GLU A 18 0.143 -7.219 3.768 1.00 15.00 C ATOM 113 CD GLU A 18 1.127 -8.336 3.482 1.00 15.00 C ATOM 114 OE1 GLU A 18 1.140 -8.844 2.343 1.00 15.00 O ATOM 115 OE2 GLU A 18 1.882 -8.720 4.396 1.00 15.00 O1- ATOM 0 H GLU A 18 0.561 -3.885 3.382 1.00 15.00 H new ATOM 0 HA GLU A 18 2.158 -6.160 2.429 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.763 -5.516 2.848 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.313 -6.785 1.726 1.00 15.00 H new ATOM 0 HG2 GLU A 18 0.460 -6.680 4.661 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.835 -7.648 3.986 1.00 15.00 H new ATOM 122 N VAL A 19 1.895 -5.798 -0.057 1.00 15.00 N ATOM 123 CA VAL A 19 1.823 -5.481 -1.473 1.00 15.00 C ATOM 124 C VAL A 19 0.714 -6.300 -2.139 1.00 15.00 C ATOM 125 O VAL A 19 0.812 -7.518 -2.292 1.00 15.00 O ATOM 126 CB VAL A 19 3.185 -5.684 -2.193 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.671 -7.126 -2.113 1.00 15.00 C ATOM 128 CG2 VAL A 19 3.092 -5.227 -3.641 1.00 15.00 C ATOM 0 H VAL A 19 2.440 -6.629 0.172 1.00 15.00 H new ATOM 0 HA VAL A 19 1.581 -4.422 -1.564 1.00 15.00 H new ATOM 0 HB VAL A 19 3.922 -5.071 -1.674 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.626 -7.217 -2.630 1.00 15.00 H new ATOM 0 HG12 VAL A 19 3.796 -7.410 -1.068 1.00 15.00 H new ATOM 0 HG13 VAL A 19 2.939 -7.783 -2.583 1.00 15.00 H new ATOM 0 HG21 VAL A 19 4.054 -5.376 -4.132 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.328 -5.808 -4.157 1.00 15.00 H new ATOM 0 HG23 VAL A 19 2.828 -4.170 -3.673 1.00 15.00 H new ATOM 138 N ARG A 20 -0.370 -5.627 -2.485 1.00 15.00 N ATOM 139 CA ARG A 20 -1.500 -6.284 -3.117 1.00 15.00 C ATOM 140 C ARG A 20 -1.576 -5.847 -4.575 1.00 15.00 C ATOM 141 O ARG A 20 -1.601 -4.655 -4.870 1.00 15.00 O ATOM 142 CB ARG A 20 -2.795 -5.932 -2.380 1.00 15.00 C ATOM 143 CG ARG A 20 -3.960 -6.857 -2.704 1.00 15.00 C ATOM 144 CD ARG A 20 -3.816 -8.209 -2.017 1.00 15.00 C ATOM 145 NE ARG A 20 -3.925 -8.103 -0.555 1.00 15.00 N ATOM 146 CZ ARG A 20 -3.808 -9.140 0.280 1.00 15.00 C ATOM 147 NH1 ARG A 20 -3.592 -10.361 -0.192 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -3.920 -8.960 1.591 1.00 15.00 N ATOM 0 H ARG A 20 -0.491 -4.625 -2.339 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.369 -7.365 -3.072 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.609 -5.960 -1.306 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -3.076 -4.909 -2.629 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -4.894 -6.389 -2.393 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -4.020 -7.002 -3.783 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -4.584 -8.887 -2.389 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -2.852 -8.646 -2.277 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.101 -7.182 -0.153 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -3.514 -10.513 -1.198 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -3.504 -11.148 0.451 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -4.096 -8.027 1.965 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -3.830 -9.754 2.224 1.00 15.00 H new ATOM 162 N HIS A 21 -1.602 -6.805 -5.487 1.00 15.00 N ATOM 163 CA HIS A 21 -1.556 -6.489 -6.905 1.00 15.00 C ATOM 164 C HIS A 21 -2.965 -6.349 -7.481 1.00 15.00 C ATOM 165 O HIS A 21 -3.762 -7.285 -7.435 1.00 15.00 O ATOM 166 CB HIS A 21 -0.774 -7.565 -7.661 1.00 15.00 C ATOM 167 CG HIS A 21 -0.107 -7.044 -8.896 1.00 15.00 C ATOM 168 ND1 HIS A 21 -0.667 -7.134 -10.151 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.077 -6.410 -9.059 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.140 -6.574 -11.032 1.00 15.00 C ATOM 171 NE2 HIS A 21 1.204 -6.128 -10.395 1.00 15.00 N ATOM 0 H HIS A 21 -1.654 -7.801 -5.273 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.046 -5.533 -7.026 1.00 15.00 H new ATOM 0 HB2 HIS A 21 -0.020 -7.991 -6.999 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.451 -8.374 -7.934 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.789 -6.171 -8.283 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.041 -6.495 -12.094 1.00 15.00 H new ATOM 0 HE2 HIS A 21 1.995 -5.650 -10.826 1.00 15.00 H new ATOM 180 N ALA A 22 -3.257 -5.170 -8.014 1.00 15.00 N ATOM 181 CA ALA A 22 -4.560 -4.887 -8.602 1.00 15.00 C ATOM 182 C ALA A 22 -4.554 -5.177 -10.102 1.00 15.00 C ATOM 183 O ALA A 22 -3.486 -5.245 -10.720 1.00 15.00 O ATOM 184 CB ALA A 22 -4.936 -3.429 -8.352 1.00 15.00 C ATOM 0 H ALA A 22 -2.603 -4.388 -8.051 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.299 -5.535 -8.132 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -5.911 -3.224 -8.794 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -4.978 -3.243 -7.279 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.188 -2.778 -8.804 1.00 15.00 H new ATOM 190 N PRO A 23 -5.748 -5.333 -10.715 1.00 15.00 N ATOM 191 CA PRO A 23 -5.881 -5.547 -12.167 1.00 15.00 C ATOM 192 C PRO A 23 -5.474 -4.315 -12.980 1.00 15.00 C ATOM 193 O PRO A 23 -5.618 -4.281 -14.199 1.00 15.00 O ATOM 194 CB PRO A 23 -7.371 -5.844 -12.352 1.00 15.00 C ATOM 195 CG PRO A 23 -8.032 -5.207 -11.178 1.00 15.00 C ATOM 196 CD PRO A 23 -7.062 -5.340 -10.041 1.00 15.00 C ATOM 0 HA PRO A 23 -5.228 -6.346 -12.519 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -7.744 -5.430 -13.289 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -7.561 -6.917 -12.379 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -8.259 -4.160 -11.378 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -8.976 -5.699 -10.946 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.156 -4.516 -9.333 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.222 -6.261 -9.481 1.00 15.00 H new ATOM 204 N ASN A 24 -4.959 -3.309 -12.283 1.00 15.00 N ATOM 205 CA ASN A 24 -4.452 -2.093 -12.910 1.00 15.00 C ATOM 206 C ASN A 24 -3.037 -2.334 -13.438 1.00 15.00 C ATOM 207 O ASN A 24 -2.386 -1.430 -13.963 1.00 15.00 O ATOM 208 CB ASN A 24 -4.460 -0.951 -11.881 1.00 15.00 C ATOM 209 CG ASN A 24 -4.169 0.418 -12.484 1.00 15.00 C ATOM 210 OD1 ASN A 24 -4.463 0.681 -13.650 1.00 15.00 O ATOM 211 ND2 ASN A 24 -3.602 1.305 -11.678 1.00 15.00 N ATOM 0 H ASN A 24 -4.881 -3.313 -11.266 1.00 15.00 H new ATOM 0 HA ASN A 24 -5.090 -1.817 -13.750 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -5.433 -0.923 -11.390 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -3.720 -1.163 -11.110 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -3.394 2.244 -12.018 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -3.373 1.049 -10.718 1.00 15.00 H new ATOM 218 N GLY A 25 -2.574 -3.580 -13.316 1.00 15.00 N ATOM 219 CA GLY A 25 -1.184 -3.885 -13.596 1.00 15.00 C ATOM 220 C GLY A 25 -0.307 -3.144 -12.623 1.00 15.00 C ATOM 221 O GLY A 25 0.804 -2.721 -12.938 1.00 15.00 O ATOM 0 H GLY A 25 -3.139 -4.379 -13.029 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -1.012 -4.958 -13.514 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -0.936 -3.599 -14.618 1.00 15.00 H new ATOM 225 N ARG A 26 -0.840 -2.994 -11.424 1.00 15.00 N ATOM 226 CA ARG A 26 -0.276 -2.110 -10.432 1.00 15.00 C ATOM 227 C ARG A 26 -0.410 -2.722 -9.044 1.00 15.00 C ATOM 228 O ARG A 26 -1.494 -3.169 -8.667 1.00 15.00 O ATOM 229 CB ARG A 26 -1.023 -0.774 -10.473 1.00 15.00 C ATOM 230 CG ARG A 26 -0.572 0.221 -9.436 1.00 15.00 C ATOM 231 CD ARG A 26 0.699 0.926 -9.858 1.00 15.00 C ATOM 232 NE ARG A 26 1.034 2.021 -8.955 1.00 15.00 N ATOM 233 CZ ARG A 26 1.637 3.146 -9.354 1.00 15.00 C ATOM 234 NH1 ARG A 26 1.850 3.364 -10.647 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 2.005 4.060 -8.470 1.00 15.00 N ATOM 0 H ARG A 26 -1.679 -3.485 -11.114 1.00 15.00 H new ATOM 0 HA ARG A 26 0.781 -1.955 -10.648 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -0.899 -0.332 -11.462 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -2.088 -0.963 -10.339 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -1.359 0.957 -9.270 1.00 15.00 H new ATOM 0 HG3 ARG A 26 -0.408 -0.290 -8.487 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.521 0.210 -9.883 1.00 15.00 H new ATOM 0 HD3 ARG A 26 0.582 1.312 -10.871 1.00 15.00 H new ATOM 0 HE ARG A 26 0.796 1.924 -7.968 1.00 15.00 H new ATOM 0 HH11 ARG A 26 1.554 2.673 -11.336 1.00 15.00 H new ATOM 0 HH12 ARG A 26 2.310 4.222 -10.950 1.00 15.00 H new ATOM 0 HH21 ARG A 26 1.829 3.909 -7.477 1.00 15.00 H new ATOM 0 HH22 ARG A 26 2.464 4.916 -8.782 1.00 15.00 H new ATOM 249 N PRO A 27 0.675 -2.754 -8.267 1.00 15.00 N ATOM 250 CA PRO A 27 0.613 -3.137 -6.867 1.00 15.00 C ATOM 251 C PRO A 27 0.365 -1.929 -5.974 1.00 15.00 C ATOM 252 O PRO A 27 1.093 -0.939 -6.034 1.00 15.00 O ATOM 253 CB PRO A 27 2.009 -3.708 -6.584 1.00 15.00 C ATOM 254 CG PRO A 27 2.861 -3.381 -7.779 1.00 15.00 C ATOM 255 CD PRO A 27 2.052 -2.501 -8.694 1.00 15.00 C ATOM 0 HA PRO A 27 -0.197 -3.839 -6.669 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.429 -3.271 -5.678 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.962 -4.785 -6.426 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.774 -2.873 -7.469 1.00 15.00 H new ATOM 0 HG3 PRO A 27 3.163 -4.293 -8.294 1.00 15.00 H new ATOM 0 HD2 PRO A 27 2.321 -1.450 -8.585 1.00 15.00 H new ATOM 0 HD3 PRO A 27 2.203 -2.762 -9.742 1.00 15.00 H new ATOM 263 N PHE A 28 -0.685 -1.998 -5.170 1.00 15.00 N ATOM 264 CA PHE A 28 -0.977 -0.925 -4.242 1.00 15.00 C ATOM 265 C PHE A 28 -0.491 -1.309 -2.843 1.00 15.00 C ATOM 266 O PHE A 28 -0.679 -2.444 -2.392 1.00 15.00 O ATOM 267 CB PHE A 28 -2.475 -0.560 -4.247 1.00 15.00 C ATOM 268 CG PHE A 28 -3.431 -1.669 -3.889 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.877 -2.562 -4.849 1.00 15.00 C ATOM 270 CD2 PHE A 28 -3.904 -1.798 -2.596 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.773 -3.566 -4.519 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.800 -2.794 -2.261 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.235 -3.679 -3.224 1.00 15.00 C ATOM 0 H PHE A 28 -1.341 -2.779 -5.143 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.442 -0.031 -4.562 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.629 0.264 -3.550 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.734 -0.191 -5.239 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -3.523 -2.475 -5.866 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -3.567 -1.109 -1.836 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -5.110 -4.260 -5.275 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.159 -2.879 -1.246 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.936 -4.459 -2.965 1.00 15.00 H new ATOM 283 N PHE A 29 0.129 -0.355 -2.173 1.00 15.00 N ATOM 284 CA PHE A 29 0.747 -0.569 -0.871 1.00 15.00 C ATOM 285 C PHE A 29 -0.253 -0.312 0.228 1.00 15.00 C ATOM 286 O PHE A 29 -0.945 0.714 0.207 1.00 15.00 O ATOM 287 CB PHE A 29 1.927 0.381 -0.713 1.00 15.00 C ATOM 288 CG PHE A 29 2.941 0.246 -1.806 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.932 -0.721 -1.741 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.889 1.078 -2.913 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.853 -0.857 -2.762 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.810 0.948 -3.937 1.00 15.00 C ATOM 293 CZ PHE A 29 4.793 -0.022 -3.860 1.00 15.00 C ATOM 0 H PHE A 29 0.220 0.601 -2.518 1.00 15.00 H new ATOM 0 HA PHE A 29 1.090 -1.601 -0.804 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.559 1.407 -0.692 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.409 0.195 0.247 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.985 -1.375 -0.883 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.122 1.835 -2.977 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.619 -1.616 -2.701 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.762 1.603 -4.795 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.513 -0.126 -4.658 1.00 15.00 H new ATOM 303 N ILE A 30 -0.331 -1.206 1.204 1.00 15.00 N ATOM 304 CA ILE A 30 -1.359 -1.070 2.212 1.00 15.00 C ATOM 305 C ILE A 30 -0.885 -1.302 3.643 1.00 15.00 C ATOM 306 O ILE A 30 -0.313 -2.336 3.968 1.00 15.00 O ATOM 307 CB ILE A 30 -2.551 -2.001 1.911 1.00 15.00 C ATOM 308 CG1 ILE A 30 -2.066 -3.426 1.614 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.373 -1.464 0.754 1.00 15.00 C ATOM 310 CD1 ILE A 30 -3.180 -4.420 1.356 1.00 15.00 C ATOM 0 H ILE A 30 0.288 -2.009 1.314 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.665 -0.025 2.155 1.00 15.00 H new ATOM 0 HB ILE A 30 -3.187 -2.034 2.795 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.409 -3.400 0.745 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.468 -3.777 2.455 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -4.209 -2.136 0.559 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.754 -0.475 1.007 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.747 -1.395 -0.136 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.752 -5.402 1.155 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.826 -4.478 2.232 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.765 -4.096 0.495 1.00 15.00 H new ATOM 322 N ASP A 31 -1.186 -0.329 4.498 1.00 15.00 N ATOM 323 CA ASP A 31 -0.796 -0.371 5.905 1.00 15.00 C ATOM 324 C ASP A 31 -1.942 -0.860 6.773 1.00 15.00 C ATOM 325 O ASP A 31 -3.052 -0.332 6.704 1.00 15.00 O ATOM 326 CB ASP A 31 -0.374 1.018 6.377 1.00 15.00 C ATOM 327 CG ASP A 31 -0.175 1.080 7.877 1.00 15.00 C ATOM 328 OD1 ASP A 31 0.523 0.204 8.422 1.00 15.00 O ATOM 329 OD2 ASP A 31 -0.727 1.995 8.518 1.00 15.00 O1- ATOM 0 H ASP A 31 -1.706 0.509 4.237 1.00 15.00 H new ATOM 0 HA ASP A 31 0.041 -1.063 5.998 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.552 1.303 5.878 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -1.131 1.745 6.083 1.00 15.00 H new ATOM 334 N HIS A 32 -1.659 -1.842 7.617 1.00 15.00 N ATOM 335 CA HIS A 32 -2.678 -2.409 8.491 1.00 15.00 C ATOM 336 C HIS A 32 -2.785 -1.624 9.793 1.00 15.00 C ATOM 337 O HIS A 32 -3.781 -1.732 10.511 1.00 15.00 O ATOM 338 CB HIS A 32 -2.375 -3.874 8.806 1.00 15.00 C ATOM 339 CG HIS A 32 -2.445 -4.776 7.617 1.00 15.00 C ATOM 340 ND1 HIS A 32 -3.608 -5.365 7.192 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.481 -5.196 6.769 1.00 15.00 C ATOM 342 CE1 HIS A 32 -3.360 -6.113 6.137 1.00 15.00 C ATOM 343 NE2 HIS A 32 -2.072 -6.034 5.855 1.00 15.00 N ATOM 0 H HIS A 32 -0.735 -2.262 7.716 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.629 -2.347 7.962 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -1.379 -3.943 9.244 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -3.079 -4.227 9.559 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -4.523 -5.243 7.626 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.437 -4.923 6.803 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -4.089 -6.695 5.592 1.00 15.00 H new ATOM 352 N ASN A 33 -1.760 -0.836 10.091 1.00 15.00 N ATOM 353 CA ASN A 33 -1.703 -0.105 11.351 1.00 15.00 C ATOM 354 C ASN A 33 -2.706 1.038 11.358 1.00 15.00 C ATOM 355 O ASN A 33 -3.605 1.089 12.197 1.00 15.00 O ATOM 356 CB ASN A 33 -0.296 0.461 11.602 1.00 15.00 C ATOM 357 CG ASN A 33 0.775 -0.608 11.711 1.00 15.00 C ATOM 358 OD1 ASN A 33 1.031 -1.141 12.790 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.421 -0.917 10.597 1.00 15.00 N ATOM 0 H ASN A 33 -0.958 -0.687 9.479 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.950 -0.810 12.145 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -0.037 1.142 10.792 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -0.307 1.048 12.520 1.00 15.00 H new ATOM 0 HD21 ASN A 33 2.160 -1.620 10.614 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.179 -0.452 9.722 1.00 15.00 H new ATOM 366 N THR A 34 -2.557 1.939 10.403 1.00 15.00 N ATOM 367 CA THR A 34 -3.325 3.168 10.382 1.00 15.00 C ATOM 368 C THR A 34 -4.497 3.085 9.408 1.00 15.00 C ATOM 369 O THR A 34 -5.258 4.042 9.272 1.00 15.00 O ATOM 370 CB THR A 34 -2.422 4.349 9.981 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.051 4.020 10.250 1.00 15.00 O ATOM 372 CG2 THR A 34 -2.803 5.606 10.748 1.00 15.00 C ATOM 0 H THR A 34 -1.904 1.839 9.626 1.00 15.00 H new ATOM 0 HA THR A 34 -3.721 3.322 11.386 1.00 15.00 H new ATOM 0 HB THR A 34 -2.554 4.539 8.916 1.00 15.00 H new ATOM 0 HG1 THR A 34 -0.714 3.425 9.548 1.00 15.00 H new ATOM 0 HG21 THR A 34 -2.151 6.427 10.448 1.00 15.00 H new ATOM 0 HG22 THR A 34 -3.839 5.866 10.529 1.00 15.00 H new ATOM 0 HG23 THR A 34 -2.692 5.427 11.818 1.00 15.00 H new ATOM 380 N LYS A 35 -4.647 1.932 8.748 1.00 15.00 N ATOM 381 CA LYS A 35 -5.652 1.756 7.706 1.00 15.00 C ATOM 382 C LYS A 35 -5.450 2.788 6.597 1.00 15.00 C ATOM 383 O LYS A 35 -6.084 3.844 6.590 1.00 15.00 O ATOM 384 CB LYS A 35 -7.071 1.845 8.292 1.00 15.00 C ATOM 385 CG LYS A 35 -7.334 0.862 9.429 1.00 15.00 C ATOM 386 CD LYS A 35 -7.038 -0.572 9.016 1.00 15.00 C ATOM 387 CE LYS A 35 -7.411 -1.570 10.104 1.00 15.00 C ATOM 388 NZ LYS A 35 -6.522 -1.474 11.293 1.00 15.00 N1+ ATOM 0 H LYS A 35 -4.078 1.103 8.922 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.534 0.762 7.275 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.241 2.859 8.655 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.794 1.666 7.496 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -6.718 1.127 10.288 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -8.374 0.942 9.745 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -7.588 -0.807 8.105 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -5.978 -0.670 8.783 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -8.443 -1.399 10.411 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -7.362 -2.580 9.698 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -6.751 -2.238 11.960 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -5.530 -1.562 10.993 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -6.663 -0.555 11.758 1.00 15.00 H new ATOM 402 N THR A 36 -4.513 2.510 5.696 1.00 15.00 N ATOM 403 CA THR A 36 -4.154 3.463 4.653 1.00 15.00 C ATOM 404 C THR A 36 -3.684 2.749 3.383 1.00 15.00 C ATOM 405 O THR A 36 -3.055 1.691 3.455 1.00 15.00 O ATOM 406 CB THR A 36 -3.045 4.419 5.153 1.00 15.00 C ATOM 407 OG1 THR A 36 -3.432 5.012 6.404 1.00 15.00 O ATOM 408 CG2 THR A 36 -2.767 5.523 4.142 1.00 15.00 C ATOM 0 H THR A 36 -3.990 1.635 5.667 1.00 15.00 H new ATOM 0 HA THR A 36 -5.047 4.040 4.413 1.00 15.00 H new ATOM 0 HB THR A 36 -2.137 3.831 5.285 1.00 15.00 H new ATOM 0 HG1 THR A 36 -2.724 5.614 6.714 1.00 15.00 H new ATOM 0 HG21 THR A 36 -1.983 6.177 4.524 1.00 15.00 H new ATOM 0 HG22 THR A 36 -2.443 5.081 3.200 1.00 15.00 H new ATOM 0 HG23 THR A 36 -3.675 6.103 3.977 1.00 15.00 H new ATOM 416 N THR A 37 -4.001 3.336 2.230 1.00 15.00 N ATOM 417 CA THR A 37 -3.612 2.784 0.938 1.00 15.00 C ATOM 418 C THR A 37 -2.836 3.827 0.126 1.00 15.00 C ATOM 419 O THR A 37 -3.180 5.007 0.143 1.00 15.00 O ATOM 420 CB THR A 37 -4.856 2.348 0.132 1.00 15.00 C ATOM 421 OG1 THR A 37 -5.691 1.501 0.929 1.00 15.00 O ATOM 422 CG2 THR A 37 -4.456 1.614 -1.137 1.00 15.00 C ATOM 0 H THR A 37 -4.533 4.204 2.167 1.00 15.00 H new ATOM 0 HA THR A 37 -2.980 1.916 1.123 1.00 15.00 H new ATOM 0 HB THR A 37 -5.407 3.247 -0.144 1.00 15.00 H new ATOM 0 HG1 THR A 37 -6.621 1.585 0.632 1.00 15.00 H new ATOM 0 HG21 THR A 37 -5.351 1.319 -1.684 1.00 15.00 H new ATOM 0 HG22 THR A 37 -3.849 2.270 -1.761 1.00 15.00 H new ATOM 0 HG23 THR A 37 -3.880 0.726 -0.877 1.00 15.00 H new ATOM 430 N THR A 38 -1.792 3.394 -0.573 1.00 15.00 N ATOM 431 CA THR A 38 -1.022 4.289 -1.430 1.00 15.00 C ATOM 432 C THR A 38 -0.484 3.547 -2.645 1.00 15.00 C ATOM 433 O THR A 38 -0.066 2.402 -2.545 1.00 15.00 O ATOM 434 CB THR A 38 0.146 4.953 -0.661 1.00 15.00 C ATOM 435 OG1 THR A 38 0.939 5.758 -1.542 1.00 15.00 O ATOM 436 CG2 THR A 38 1.031 3.910 0.000 1.00 15.00 C ATOM 0 H THR A 38 -1.460 2.430 -0.563 1.00 15.00 H new ATOM 0 HA THR A 38 -1.700 5.074 -1.764 1.00 15.00 H new ATOM 0 HB THR A 38 -0.290 5.586 0.112 1.00 15.00 H new ATOM 0 HG1 THR A 38 1.807 5.326 -1.687 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.842 4.406 0.532 1.00 15.00 H new ATOM 0 HG22 THR A 38 0.440 3.324 0.704 1.00 15.00 H new ATOM 0 HG23 THR A 38 1.447 3.250 -0.762 1.00 15.00 H new ATOM 444 N TRP A 39 -0.519 4.194 -3.802 1.00 15.00 N ATOM 445 CA TRP A 39 0.054 3.607 -5.006 1.00 15.00 C ATOM 446 C TRP A 39 1.527 3.957 -5.095 1.00 15.00 C ATOM 447 O TRP A 39 2.270 3.372 -5.878 1.00 15.00 O ATOM 448 CB TRP A 39 -0.676 4.090 -6.262 1.00 15.00 C ATOM 449 CG TRP A 39 -2.144 3.811 -6.244 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.116 4.622 -5.738 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.812 2.645 -6.749 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.346 4.036 -5.890 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.190 2.825 -6.507 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.389 1.465 -7.381 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.142 1.876 -6.866 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.344 0.528 -7.738 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.703 0.738 -7.481 1.00 15.00 C ATOM 0 H TRP A 39 -0.934 5.117 -3.933 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.061 2.525 -4.946 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.520 5.163 -6.373 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.234 3.611 -7.136 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -2.942 5.586 -5.283 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.234 4.438 -5.591 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.342 1.292 -7.584 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.191 2.034 -6.665 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.033 -0.384 -8.225 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.420 -0.015 -7.775 1.00 15.00 H new ATOM 468 N GLU A 40 1.929 4.937 -4.298 1.00 15.00 N ATOM 469 CA GLU A 40 3.322 5.345 -4.215 1.00 15.00 C ATOM 470 C GLU A 40 3.997 4.626 -3.061 1.00 15.00 C ATOM 471 O GLU A 40 3.455 4.581 -1.956 1.00 15.00 O ATOM 472 CB GLU A 40 3.430 6.858 -4.011 1.00 15.00 C ATOM 473 CG GLU A 40 2.885 7.669 -5.171 1.00 15.00 C ATOM 474 CD GLU A 40 3.548 7.309 -6.483 1.00 15.00 C ATOM 475 OE1 GLU A 40 4.760 7.569 -6.631 1.00 15.00 O ATOM 476 OE2 GLU A 40 2.859 6.775 -7.373 1.00 15.00 O1- ATOM 0 H GLU A 40 1.302 5.468 -3.694 1.00 15.00 H new ATOM 0 HA GLU A 40 3.817 5.083 -5.150 1.00 15.00 H new ATOM 0 HB2 GLU A 40 2.893 7.133 -3.103 1.00 15.00 H new ATOM 0 HB3 GLU A 40 4.476 7.121 -3.855 1.00 15.00 H new ATOM 0 HG2 GLU A 40 1.810 7.506 -5.252 1.00 15.00 H new ATOM 0 HG3 GLU A 40 3.032 8.730 -4.971 1.00 15.00 H new ATOM 483 N ASP A 41 5.175 4.076 -3.324 1.00 15.00 N ATOM 484 CA ASP A 41 5.934 3.344 -2.314 1.00 15.00 C ATOM 485 C ASP A 41 6.203 4.235 -1.103 1.00 15.00 C ATOM 486 O ASP A 41 6.831 5.289 -1.229 1.00 15.00 O ATOM 487 CB ASP A 41 7.258 2.858 -2.911 1.00 15.00 C ATOM 488 CG ASP A 41 7.992 1.883 -2.010 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.226 2.206 -0.828 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 8.355 0.791 -2.490 1.00 15.00 O ATOM 0 H ASP A 41 5.630 4.123 -4.236 1.00 15.00 H new ATOM 0 HA ASP A 41 5.350 2.483 -1.990 1.00 15.00 H new ATOM 0 HB2 ASP A 41 7.064 2.381 -3.872 1.00 15.00 H new ATOM 0 HB3 ASP A 41 7.899 3.717 -3.106 1.00 15.00 H new ATOM 495 N PRO A 42 5.721 3.827 0.089 1.00 15.00 N ATOM 496 CA PRO A 42 5.866 4.614 1.323 1.00 15.00 C ATOM 497 C PRO A 42 7.320 4.914 1.708 1.00 15.00 C ATOM 498 O PRO A 42 7.570 5.705 2.616 1.00 15.00 O ATOM 499 CB PRO A 42 5.203 3.741 2.391 1.00 15.00 C ATOM 500 CG PRO A 42 4.278 2.856 1.633 1.00 15.00 C ATOM 501 CD PRO A 42 4.953 2.589 0.321 1.00 15.00 C ATOM 0 HA PRO A 42 5.415 5.599 1.204 1.00 15.00 H new ATOM 0 HB2 PRO A 42 5.942 3.161 2.944 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.664 4.347 3.119 1.00 15.00 H new ATOM 0 HG2 PRO A 42 4.093 1.928 2.174 1.00 15.00 H new ATOM 0 HG3 PRO A 42 3.311 3.336 1.485 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.602 1.714 0.371 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.231 2.406 -0.475 1.00 15.00 H new ATOM 509 N ARG A 43 8.276 4.283 1.037 1.00 15.00 N ATOM 510 CA ARG A 43 9.683 4.582 1.284 1.00 15.00 C ATOM 511 C ARG A 43 10.049 5.942 0.708 1.00 15.00 C ATOM 512 O ARG A 43 11.044 6.545 1.103 1.00 15.00 O ATOM 513 CB ARG A 43 10.592 3.505 0.699 1.00 15.00 C ATOM 514 CG ARG A 43 10.484 2.167 1.411 1.00 15.00 C ATOM 515 CD ARG A 43 11.263 1.093 0.677 1.00 15.00 C ATOM 516 NE ARG A 43 10.748 0.881 -0.672 1.00 15.00 N ATOM 517 CZ ARG A 43 11.499 0.563 -1.720 1.00 15.00 C ATOM 518 NH1 ARG A 43 12.814 0.412 -1.590 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 10.928 0.394 -2.902 1.00 15.00 N ATOM 0 H ARG A 43 8.108 3.570 0.327 1.00 15.00 H new ATOM 0 HA ARG A 43 9.831 4.602 2.364 1.00 15.00 H new ATOM 0 HB2 ARG A 43 10.348 3.368 -0.354 1.00 15.00 H new ATOM 0 HB3 ARG A 43 11.625 3.849 0.744 1.00 15.00 H new ATOM 0 HG2 ARG A 43 10.861 2.262 2.429 1.00 15.00 H new ATOM 0 HG3 ARG A 43 9.437 1.874 1.485 1.00 15.00 H new ATOM 0 HD2 ARG A 43 12.314 1.377 0.625 1.00 15.00 H new ATOM 0 HD3 ARG A 43 11.212 0.159 1.237 1.00 15.00 H new ATOM 0 HE ARG A 43 9.744 0.984 -0.820 1.00 15.00 H new ATOM 0 HH11 ARG A 43 13.255 0.541 -0.679 1.00 15.00 H new ATOM 0 HH12 ARG A 43 13.382 0.168 -2.401 1.00 15.00 H new ATOM 0 HH21 ARG A 43 9.919 0.508 -3.002 1.00 15.00 H new ATOM 0 HH22 ARG A 43 11.497 0.150 -3.713 1.00 15.00 H new ATOM 533 N LEU A 44 9.249 6.422 -0.238 1.00 15.00 N ATOM 534 CA LEU A 44 9.448 7.749 -0.809 1.00 15.00 C ATOM 535 C LEU A 44 8.886 8.816 0.125 1.00 15.00 C ATOM 536 O LEU A 44 9.113 10.011 -0.062 1.00 15.00 O ATOM 537 CB LEU A 44 8.801 7.864 -2.194 1.00 15.00 C ATOM 538 CG LEU A 44 9.575 7.220 -3.356 1.00 15.00 C ATOM 539 CD1 LEU A 44 10.993 7.765 -3.419 1.00 15.00 C ATOM 540 CD2 LEU A 44 9.587 5.702 -3.237 1.00 15.00 C ATOM 0 H LEU A 44 8.456 5.911 -0.626 1.00 15.00 H new ATOM 0 HA LEU A 44 10.520 7.906 -0.925 1.00 15.00 H new ATOM 0 HB2 LEU A 44 7.810 7.412 -2.149 1.00 15.00 H new ATOM 0 HB3 LEU A 44 8.659 8.921 -2.420 1.00 15.00 H new ATOM 0 HG LEU A 44 9.063 7.477 -4.284 1.00 15.00 H new ATOM 0 HD11 LEU A 44 11.526 7.298 -4.247 1.00 15.00 H new ATOM 0 HD12 LEU A 44 10.962 8.844 -3.570 1.00 15.00 H new ATOM 0 HD13 LEU A 44 11.509 7.544 -2.485 1.00 15.00 H new ATOM 0 HD21 LEU A 44 10.142 5.276 -4.073 1.00 15.00 H new ATOM 0 HD22 LEU A 44 10.064 5.414 -2.300 1.00 15.00 H new ATOM 0 HD23 LEU A 44 8.563 5.328 -3.252 1.00 15.00 H new ATOM 552 N LYS A 45 8.152 8.360 1.134 1.00 15.00 N ATOM 553 CA LYS A 45 7.555 9.246 2.125 1.00 15.00 C ATOM 554 C LYS A 45 8.576 9.534 3.226 1.00 15.00 C ATOM 555 O LYS A 45 8.414 10.449 4.033 1.00 15.00 O ATOM 556 CB LYS A 45 6.291 8.582 2.706 1.00 15.00 C ATOM 557 CG LYS A 45 5.190 9.545 3.151 1.00 15.00 C ATOM 558 CD LYS A 45 5.524 10.262 4.451 1.00 15.00 C ATOM 559 CE LYS A 45 5.758 9.289 5.595 1.00 15.00 C ATOM 560 NZ LYS A 45 6.087 9.994 6.861 1.00 15.00 N1+ ATOM 0 H LYS A 45 7.955 7.371 1.287 1.00 15.00 H new ATOM 0 HA LYS A 45 7.269 10.190 1.662 1.00 15.00 H new ATOM 0 HB2 LYS A 45 5.879 7.907 1.956 1.00 15.00 H new ATOM 0 HB3 LYS A 45 6.582 7.970 3.560 1.00 15.00 H new ATOM 0 HG2 LYS A 45 5.021 10.283 2.367 1.00 15.00 H new ATOM 0 HG3 LYS A 45 4.259 8.993 3.275 1.00 15.00 H new ATOM 0 HD2 LYS A 45 6.414 10.875 4.309 1.00 15.00 H new ATOM 0 HD3 LYS A 45 4.710 10.938 4.711 1.00 15.00 H new ATOM 0 HE2 LYS A 45 4.867 8.678 5.740 1.00 15.00 H new ATOM 0 HE3 LYS A 45 6.571 8.611 5.335 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 6.240 9.297 7.617 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 6.951 10.557 6.730 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 5.301 10.622 7.123 1.00 15.00 H new ATOM 574 N ILE A 46 9.633 8.736 3.254 1.00 15.00 N ATOM 575 CA ILE A 46 10.681 8.890 4.247 1.00 15.00 C ATOM 576 C ILE A 46 11.911 9.533 3.616 1.00 15.00 C ATOM 577 O ILE A 46 12.713 8.808 2.995 1.00 15.00 O ATOM 578 CB ILE A 46 11.065 7.535 4.879 1.00 15.00 C ATOM 579 CG1 ILE A 46 9.817 6.833 5.427 1.00 15.00 C ATOM 580 CG2 ILE A 46 12.094 7.735 5.986 1.00 15.00 C ATOM 581 CD1 ILE A 46 10.086 5.450 5.982 1.00 15.00 C ATOM 0 H ILE A 46 9.786 7.972 2.596 1.00 15.00 H new ATOM 0 HA ILE A 46 10.298 9.535 5.037 1.00 15.00 H new ATOM 0 HB ILE A 46 11.508 6.905 4.108 1.00 15.00 H new ATOM 0 HG12 ILE A 46 9.380 7.450 6.212 1.00 15.00 H new ATOM 0 HG13 ILE A 46 9.076 6.757 4.631 1.00 15.00 H new ATOM 0 HG21 ILE A 46 12.353 6.770 6.421 1.00 15.00 H new ATOM 0 HG22 ILE A 46 12.989 8.198 5.571 1.00 15.00 H new ATOM 0 HG23 ILE A 46 11.676 8.380 6.759 1.00 15.00 H new ATOM 0 HD11 ILE A 46 9.155 5.018 6.350 1.00 15.00 H new ATOM 0 HD12 ILE A 46 10.494 4.815 5.195 1.00 15.00 H new ATOM 0 HD13 ILE A 46 10.803 5.519 6.800 1.00 15.00 H new TER 593 ILE A 46 ATOM 594 N THR B 112 -11.076 3.883 -11.800 1.00 15.00 N ATOM 595 CA THR B 112 -9.772 3.600 -11.176 1.00 15.00 C ATOM 596 C THR B 112 -9.480 4.617 -10.079 1.00 15.00 C ATOM 597 O THR B 112 -9.238 5.793 -10.353 1.00 15.00 O ATOM 598 CB THR B 112 -8.647 3.626 -12.230 1.00 15.00 C ATOM 599 OG1 THR B 112 -8.963 2.713 -13.292 1.00 15.00 O ATOM 600 CG2 THR B 112 -7.310 3.244 -11.612 1.00 15.00 C ATOM 0 HA THR B 112 -9.813 2.604 -10.736 1.00 15.00 H new ATOM 0 HB THR B 112 -8.567 4.640 -12.623 1.00 15.00 H new ATOM 0 HG1 THR B 112 -9.933 2.575 -13.327 1.00 15.00 H new ATOM 0 HG21 THR B 112 -6.534 3.270 -12.378 1.00 15.00 H new ATOM 0 HG22 THR B 112 -7.061 3.949 -10.819 1.00 15.00 H new ATOM 0 HG23 THR B 112 -7.375 2.238 -11.196 1.00 15.00 H new ATOM 608 N ALA B 113 -9.525 4.153 -8.840 1.00 15.00 N ATOM 609 CA ALA B 113 -9.304 5.003 -7.684 1.00 15.00 C ATOM 610 C ALA B 113 -8.702 4.184 -6.548 1.00 15.00 C ATOM 611 O ALA B 113 -8.774 2.954 -6.570 1.00 15.00 O ATOM 612 CB ALA B 113 -10.615 5.642 -7.245 1.00 15.00 C ATOM 0 H ALA B 113 -9.716 3.178 -8.609 1.00 15.00 H new ATOM 0 HA ALA B 113 -8.606 5.797 -7.952 1.00 15.00 H new ATOM 0 HB1 ALA B 113 -10.437 6.277 -6.377 1.00 15.00 H new ATOM 0 HB2 ALA B 113 -11.017 6.244 -8.060 1.00 15.00 H new ATOM 0 HB3 ALA B 113 -11.330 4.862 -6.983 1.00 15.00 H new ATOM 618 N PRO B 114 -8.074 4.843 -5.560 1.00 15.00 N ATOM 619 CA PRO B 114 -7.526 4.161 -4.384 1.00 15.00 C ATOM 620 C PRO B 114 -8.584 3.351 -3.640 1.00 15.00 C ATOM 621 O PRO B 114 -9.626 3.881 -3.251 1.00 15.00 O ATOM 622 CB PRO B 114 -7.010 5.306 -3.506 1.00 15.00 C ATOM 623 CG PRO B 114 -6.779 6.432 -4.451 1.00 15.00 C ATOM 624 CD PRO B 114 -7.829 6.296 -5.515 1.00 15.00 C ATOM 0 HA PRO B 114 -6.755 3.441 -4.657 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -7.736 5.575 -2.739 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.091 5.027 -2.991 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -6.860 7.392 -3.942 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -5.778 6.383 -4.881 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.733 6.850 -5.262 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.481 6.676 -6.476 1.00 15.00 H new ATOM 632 N PRO B 115 -8.324 2.051 -3.445 1.00 15.00 N ATOM 633 CA PRO B 115 -9.245 1.152 -2.745 1.00 15.00 C ATOM 634 C PRO B 115 -9.492 1.584 -1.304 1.00 15.00 C ATOM 635 O PRO B 115 -8.549 1.883 -0.562 1.00 15.00 O ATOM 636 CB PRO B 115 -8.528 -0.206 -2.783 1.00 15.00 C ATOM 637 CG PRO B 115 -7.099 0.114 -3.051 1.00 15.00 C ATOM 638 CD PRO B 115 -7.109 1.351 -3.896 1.00 15.00 C ATOM 0 HA PRO B 115 -10.230 1.138 -3.212 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.642 -0.738 -1.838 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -8.941 -0.847 -3.562 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.555 0.280 -2.121 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -6.604 -0.708 -3.568 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.214 1.954 -3.740 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -7.151 1.113 -4.959 1.00 15.00 H new ATOM 646 N GLU B 116 -10.762 1.606 -0.919 1.00 15.00 N ATOM 647 CA GLU B 116 -11.156 1.933 0.442 1.00 15.00 C ATOM 648 C GLU B 116 -10.592 0.882 1.390 1.00 15.00 C ATOM 649 O GLU B 116 -10.898 -0.309 1.269 1.00 15.00 O ATOM 650 CB GLU B 116 -12.690 2.031 0.570 1.00 15.00 C ATOM 651 CG GLU B 116 -13.470 0.861 -0.034 1.00 15.00 C ATOM 652 CD GLU B 116 -13.622 0.952 -1.545 1.00 15.00 C ATOM 653 OE1 GLU B 116 -12.715 0.500 -2.271 1.00 15.00 O ATOM 654 OE2 GLU B 116 -14.653 1.473 -2.017 1.00 15.00 O1- ATOM 0 H GLU B 116 -11.544 1.398 -1.540 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.751 2.910 0.707 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -12.946 2.111 1.626 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -13.020 2.953 0.091 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -12.964 -0.071 0.217 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -14.459 0.820 0.421 1.00 15.00 H new ATOM 661 N TYR B 117 -9.765 1.314 2.327 1.00 15.00 N ATOM 662 CA TYR B 117 -8.982 0.378 3.109 1.00 15.00 C ATOM 663 C TYR B 117 -9.690 -0.074 4.375 1.00 15.00 C ATOM 664 O TYR B 117 -10.149 0.740 5.177 1.00 15.00 O ATOM 665 CB TYR B 117 -7.629 0.964 3.501 1.00 15.00 C ATOM 666 CG TYR B 117 -6.693 -0.102 4.020 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.646 -0.434 5.368 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.880 -0.802 3.151 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.806 -1.429 5.828 1.00 15.00 C ATOM 670 CE2 TYR B 117 -5.041 -1.794 3.606 1.00 15.00 C ATOM 671 CZ TYR B 117 -5.006 -2.105 4.940 1.00 15.00 C ATOM 672 OH TYR B 117 -4.162 -3.095 5.385 1.00 15.00 O ATOM 0 H TYR B 117 -9.620 2.296 2.562 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.841 -0.486 2.459 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.180 1.455 2.637 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.770 1.729 4.265 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.277 0.095 6.068 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -5.903 -0.567 2.097 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -5.778 -1.674 6.880 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -4.410 -2.328 2.911 1.00 15.00 H new ATOM 0 HH TYR B 117 -4.592 -3.587 6.115 1.00 15.00 H new ATOM 682 N MET B 118 -9.740 -1.387 4.548 1.00 15.00 N ATOM 683 CA MET B 118 -10.089 -2.006 5.813 1.00 15.00 C ATOM 684 C MET B 118 -9.633 -3.462 5.788 1.00 15.00 C ATOM 685 O MET B 118 -10.227 -4.305 5.119 1.00 15.00 O ATOM 686 CB MET B 118 -11.593 -1.910 6.103 1.00 15.00 C ATOM 687 CG MET B 118 -12.483 -2.407 4.972 1.00 15.00 C ATOM 688 SD MET B 118 -14.198 -2.613 5.484 1.00 15.00 S ATOM 689 CE MET B 118 -14.001 -3.833 6.784 1.00 15.00 C ATOM 0 H MET B 118 -9.537 -2.056 3.806 1.00 15.00 H new ATOM 0 HA MET B 118 -9.583 -1.472 6.617 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.815 -2.484 7.003 1.00 15.00 H new ATOM 0 HB3 MET B 118 -11.844 -0.871 6.317 1.00 15.00 H new ATOM 0 HG2 MET B 118 -12.437 -1.703 4.141 1.00 15.00 H new ATOM 0 HG3 MET B 118 -12.100 -3.359 4.604 1.00 15.00 H new ATOM 0 HE1 MET B 118 -14.917 -4.415 6.878 1.00 15.00 H new ATOM 0 HE2 MET B 118 -13.173 -4.497 6.537 1.00 15.00 H new ATOM 0 HE3 MET B 118 -13.793 -3.329 7.728 1.00 15.00 H new ATOM 699 N GLU B 119 -8.538 -3.731 6.474 1.00 15.00 N ATOM 700 CA GLU B 119 -7.926 -5.049 6.458 1.00 15.00 C ATOM 701 C GLU B 119 -7.086 -5.224 7.714 1.00 15.00 C ATOM 702 O GLU B 119 -6.074 -4.541 7.881 1.00 15.00 O ATOM 703 CB GLU B 119 -7.060 -5.200 5.199 1.00 15.00 C ATOM 704 CG GLU B 119 -7.298 -6.486 4.421 1.00 15.00 C ATOM 705 CD GLU B 119 -6.672 -7.701 5.071 1.00 15.00 C ATOM 706 OE1 GLU B 119 -5.457 -7.918 4.883 1.00 15.00 O ATOM 707 OE2 GLU B 119 -7.394 -8.459 5.749 1.00 15.00 O1- ATOM 0 H GLU B 119 -8.050 -3.049 7.054 1.00 15.00 H new ATOM 0 HA GLU B 119 -8.697 -5.819 6.439 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -7.247 -4.352 4.541 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -6.010 -5.154 5.488 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -8.371 -6.648 4.320 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -6.896 -6.373 3.414 1.00 15.00 H new ATOM 714 N ALA B 120 -7.536 -6.105 8.604 1.00 15.00 N ATOM 715 CA ALA B 120 -6.876 -6.343 9.887 1.00 15.00 C ATOM 716 C ALA B 120 -6.847 -5.068 10.728 1.00 15.00 C ATOM 717 O ALA B 120 -7.876 -4.753 11.360 1.00 15.00 O ATOM 718 CB ALA B 120 -5.470 -6.897 9.684 1.00 15.00 C ATOM 719 OXT ALA B 120 -5.800 -4.388 10.762 1.00 15.00 O ATOM 0 H ALA B 120 -8.369 -6.675 8.457 1.00 15.00 H new ATOM 0 HA ALA B 120 -7.454 -7.091 10.430 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -5.002 -7.065 10.654 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -5.525 -7.840 9.140 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -4.876 -6.183 9.113 1.00 15.00 H new TER 725 ALA B 120