USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 304 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 36 CYS SG : rot -105:sc= -1.57! USER MOD Set 1.2: A 45 SER OG : rot 135:sc= -0.791! USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 23 THR OG1 : rot -140:sc= 0 USER MOD Single : A 6 TYR OH : rot -26:sc= 0.04 USER MOD Single : A 7 THR OG1 : rot 56:sc= 0.41 USER MOD Single : A 8 SER OG : rot -23:sc= 0.592 USER MOD Single : A 10 THR OG1 : rot -97:sc= 0.0572 USER MOD Single : A 14 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0027) USER MOD Single : A 15 ASN : amide:sc= -0.216 K(o=-0.22,f=-2.5!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0127 X(o=-0.013,f=-0.11) USER MOD Single : A 25 SER OG : rot 146:sc= -1.03! USER MOD Single : A 30 ASN : amide:sc= -2.98 K(o=-3,f=-9.4!) USER MOD Single : A 31 CYS SG : rot 135:sc= 0.92 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 41 SER OG : rot -76:sc= 0.267 USER MOD Single : A 46 GLN : amide:sc= -0.546 X(o=-0.55,f=-0.83) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 157:sc= -0.124 (180deg=-0.586) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 6.648 -6.310 -5.442 1.00 0.00 N ATOM 14 CA ILE A 2 5.628 -6.060 -4.438 1.00 0.00 C ATOM 15 C ILE A 2 4.638 -7.226 -4.420 1.00 0.00 C ATOM 16 O ILE A 2 4.174 -7.635 -3.357 1.00 0.00 O ATOM 17 CB ILE A 2 4.971 -4.698 -4.670 1.00 0.00 C ATOM 18 CG1 ILE A 2 3.672 -4.844 -5.465 1.00 0.00 C ATOM 19 CG2 ILE A 2 5.945 -3.725 -5.337 1.00 0.00 C ATOM 20 CD1 ILE A 2 3.002 -3.485 -5.677 1.00 0.00 C ATOM 0 HA ILE A 2 6.075 -6.007 -3.445 1.00 0.00 H new ATOM 0 HB ILE A 2 4.709 -4.276 -3.700 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.882 -5.304 -6.430 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.991 -5.510 -4.936 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.452 -2.765 -5.490 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.817 -3.587 -4.698 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.261 -4.128 -6.299 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.081 -3.618 -6.245 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.771 -3.038 -4.710 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.676 -2.829 -6.228 1.00 0.00 H new ATOM 32 N GLU A 3 4.343 -7.728 -5.611 1.00 0.00 N ATOM 33 CA GLU A 3 3.416 -8.839 -5.746 1.00 0.00 C ATOM 34 C GLU A 3 3.856 -10.007 -4.861 1.00 0.00 C ATOM 35 O GLU A 3 3.024 -10.782 -4.391 1.00 0.00 O ATOM 36 CB GLU A 3 3.292 -9.274 -7.207 1.00 0.00 C ATOM 37 CG GLU A 3 4.663 -9.605 -7.799 1.00 0.00 C ATOM 38 CD GLU A 3 4.823 -11.113 -8.003 1.00 0.00 C ATOM 39 OE1 GLU A 3 5.078 -11.798 -6.989 1.00 0.00 O ATOM 40 OE2 GLU A 3 4.687 -11.546 -9.168 1.00 0.00 O ATOM 0 H GLU A 3 4.730 -7.386 -6.491 1.00 0.00 H new ATOM 0 HA GLU A 3 2.431 -8.509 -5.415 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.642 -10.146 -7.276 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.823 -8.480 -7.788 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.785 -9.091 -8.752 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.447 -9.239 -7.136 1.00 0.00 H new ATOM 47 N ASP A 4 5.162 -10.097 -4.660 1.00 0.00 N ATOM 48 CA ASP A 4 5.722 -11.158 -3.840 1.00 0.00 C ATOM 49 C ASP A 4 5.446 -10.856 -2.366 1.00 0.00 C ATOM 50 O ASP A 4 5.734 -11.677 -1.496 1.00 0.00 O ATOM 51 CB ASP A 4 7.237 -11.257 -4.026 1.00 0.00 C ATOM 52 CG ASP A 4 7.727 -12.561 -4.659 1.00 0.00 C ATOM 53 OD1 ASP A 4 7.293 -13.627 -4.171 1.00 0.00 O ATOM 54 OD2 ASP A 4 8.524 -12.463 -5.617 1.00 0.00 O ATOM 0 H ASP A 4 5.849 -9.452 -5.051 1.00 0.00 H new ATOM 0 HA ASP A 4 5.260 -12.098 -4.142 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.567 -10.423 -4.646 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.716 -11.140 -3.054 1.00 0.00 H new ATOM 59 N PHE A 5 4.890 -9.677 -2.130 1.00 0.00 N ATOM 60 CA PHE A 5 4.572 -9.257 -0.776 1.00 0.00 C ATOM 61 C PHE A 5 3.106 -8.833 -0.663 1.00 0.00 C ATOM 62 O PHE A 5 2.717 -8.184 0.306 1.00 0.00 O ATOM 63 CB PHE A 5 5.464 -8.055 -0.459 1.00 0.00 C ATOM 64 CG PHE A 5 6.834 -8.429 0.112 1.00 0.00 C ATOM 65 CD1 PHE A 5 7.870 -8.697 -0.728 1.00 0.00 C ATOM 66 CD2 PHE A 5 7.015 -8.495 1.458 1.00 0.00 C ATOM 67 CE1 PHE A 5 9.141 -9.045 -0.198 1.00 0.00 C ATOM 68 CE2 PHE A 5 8.285 -8.842 1.987 1.00 0.00 C ATOM 69 CZ PHE A 5 9.322 -9.110 1.148 1.00 0.00 C ATOM 0 H PHE A 5 4.651 -8.999 -2.854 1.00 0.00 H new ATOM 0 HA PHE A 5 4.738 -10.081 -0.082 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.608 -7.473 -1.369 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.948 -7.411 0.253 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.726 -8.645 -1.797 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.192 -8.283 2.125 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.964 -9.258 -0.864 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.429 -8.893 3.056 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.289 -9.374 1.551 1.00 0.00 H new ATOM 79 N TYR A 6 2.334 -9.216 -1.669 1.00 0.00 N ATOM 80 CA TYR A 6 0.920 -8.884 -1.695 1.00 0.00 C ATOM 81 C TYR A 6 0.123 -9.802 -0.765 1.00 0.00 C ATOM 82 O TYR A 6 -0.087 -10.974 -1.074 1.00 0.00 O ATOM 83 CB TYR A 6 0.459 -9.114 -3.136 1.00 0.00 C ATOM 84 CG TYR A 6 -1.017 -8.790 -3.377 1.00 0.00 C ATOM 85 CD1 TYR A 6 -1.742 -8.119 -2.413 1.00 0.00 C ATOM 86 CD2 TYR A 6 -1.623 -9.169 -4.557 1.00 0.00 C ATOM 87 CE1 TYR A 6 -3.131 -7.814 -2.640 1.00 0.00 C ATOM 88 CE2 TYR A 6 -3.012 -8.865 -4.784 1.00 0.00 C ATOM 89 CZ TYR A 6 -3.697 -8.202 -3.814 1.00 0.00 C ATOM 90 OH TYR A 6 -5.009 -7.914 -4.028 1.00 0.00 O ATOM 0 H TYR A 6 2.661 -9.753 -2.472 1.00 0.00 H new ATOM 0 HA TYR A 6 0.761 -7.858 -1.363 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.068 -8.504 -3.803 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.640 -10.155 -3.403 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.268 -7.823 -1.489 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.055 -9.694 -5.311 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.710 -7.289 -1.895 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.499 -9.157 -5.703 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.469 -7.827 -3.167 1.00 0.00 H new ATOM 100 N THR A 7 -0.298 -9.234 0.355 1.00 0.00 N ATOM 101 CA THR A 7 -1.067 -9.986 1.332 1.00 0.00 C ATOM 102 C THR A 7 -2.566 -9.828 1.068 1.00 0.00 C ATOM 103 O THR A 7 -3.210 -8.948 1.636 1.00 0.00 O ATOM 104 CB THR A 7 -0.643 -9.521 2.727 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.323 -8.281 2.900 1.00 0.00 O ATOM 106 CG2 THR A 7 0.839 -9.146 2.794 1.00 0.00 C ATOM 0 H THR A 7 -0.121 -8.262 0.608 1.00 0.00 H new ATOM 0 HA THR A 7 -0.867 -11.055 1.255 1.00 0.00 H new ATOM 0 HB THR A 7 -0.851 -10.309 3.451 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.286 -8.416 2.775 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.087 -8.823 3.805 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.446 -10.012 2.530 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.041 -8.335 2.094 1.00 0.00 H new ATOM 114 N SER A 8 -3.077 -10.694 0.206 1.00 0.00 N ATOM 115 CA SER A 8 -4.488 -10.662 -0.140 1.00 0.00 C ATOM 116 C SER A 8 -5.329 -11.138 1.046 1.00 0.00 C ATOM 117 O SER A 8 -6.557 -11.097 0.996 1.00 0.00 O ATOM 118 CB SER A 8 -4.772 -11.523 -1.373 1.00 0.00 C ATOM 119 OG SER A 8 -6.168 -11.627 -1.640 1.00 0.00 O ATOM 0 H SER A 8 -2.539 -11.423 -0.263 1.00 0.00 H new ATOM 0 HA SER A 8 -4.759 -9.633 -0.378 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.268 -11.094 -2.239 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.356 -12.519 -1.223 1.00 0.00 H new ATOM 0 HG SER A 8 -6.672 -11.460 -0.816 1.00 0.00 H new ATOM 125 N GLU A 9 -4.633 -11.578 2.084 1.00 0.00 N ATOM 126 CA GLU A 9 -5.301 -12.061 3.281 1.00 0.00 C ATOM 127 C GLU A 9 -5.915 -10.893 4.054 1.00 0.00 C ATOM 128 O GLU A 9 -7.087 -10.938 4.427 1.00 0.00 O ATOM 129 CB GLU A 9 -4.337 -12.857 4.163 1.00 0.00 C ATOM 130 CG GLU A 9 -4.950 -14.196 4.577 1.00 0.00 C ATOM 131 CD GLU A 9 -5.390 -14.167 6.043 1.00 0.00 C ATOM 132 OE1 GLU A 9 -6.524 -13.699 6.286 1.00 0.00 O ATOM 133 OE2 GLU A 9 -4.584 -14.614 6.886 1.00 0.00 O ATOM 0 H GLU A 9 -3.614 -11.610 2.121 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.104 -12.733 2.979 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.405 -13.031 3.625 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.088 -12.277 5.052 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.806 -14.420 3.941 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.223 -14.995 4.427 1.00 0.00 H new ATOM 140 N THR A 10 -5.097 -9.874 4.273 1.00 0.00 N ATOM 141 CA THR A 10 -5.545 -8.696 4.996 1.00 0.00 C ATOM 142 C THR A 10 -5.969 -7.599 4.017 1.00 0.00 C ATOM 143 O THR A 10 -6.795 -6.751 4.349 1.00 0.00 O ATOM 144 CB THR A 10 -4.423 -8.266 5.942 1.00 0.00 C ATOM 145 OG1 THR A 10 -4.735 -6.912 6.259 1.00 0.00 O ATOM 146 CG2 THR A 10 -3.066 -8.182 5.240 1.00 0.00 C ATOM 0 H THR A 10 -4.126 -9.840 3.962 1.00 0.00 H new ATOM 0 HA THR A 10 -6.429 -8.912 5.596 1.00 0.00 H new ATOM 0 HB THR A 10 -4.359 -8.969 6.772 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.215 -6.313 5.684 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.305 -7.873 5.956 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.806 -9.159 4.833 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.120 -7.454 4.430 1.00 0.00 H new ATOM 154 N CYS A 11 -5.382 -7.651 2.830 1.00 0.00 N ATOM 155 CA CYS A 11 -5.688 -6.673 1.801 1.00 0.00 C ATOM 156 C CYS A 11 -7.157 -6.836 1.404 1.00 0.00 C ATOM 157 O CYS A 11 -7.637 -7.956 1.237 1.00 0.00 O ATOM 158 CB CYS A 11 -4.753 -6.807 0.597 1.00 0.00 C ATOM 159 SG CYS A 11 -4.760 -5.376 -0.543 1.00 0.00 S ATOM 0 H CYS A 11 -4.696 -8.355 2.559 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.528 -5.668 2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.736 -6.960 0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.030 -7.701 0.038 1.00 0.00 H new ATOM 164 N PRO A 12 -7.846 -5.672 1.260 1.00 0.00 N ATOM 165 CA PRO A 12 -9.250 -5.676 0.886 1.00 0.00 C ATOM 166 C PRO A 12 -9.421 -6.000 -0.599 1.00 0.00 C ATOM 167 O PRO A 12 -10.539 -6.204 -1.069 1.00 0.00 O ATOM 168 CB PRO A 12 -9.758 -4.291 1.254 1.00 0.00 C ATOM 169 CG PRO A 12 -8.523 -3.415 1.387 1.00 0.00 C ATOM 170 CD PRO A 12 -7.309 -4.328 1.450 1.00 0.00 C ATOM 0 HA PRO A 12 -9.821 -6.447 1.404 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.430 -3.905 0.487 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.321 -4.317 2.187 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.445 -2.734 0.540 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.586 -2.801 2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.585 -4.078 0.675 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.795 -4.238 2.407 1.00 0.00 H new ATOM 178 N TYR A 13 -8.295 -6.038 -1.297 1.00 0.00 N ATOM 179 CA TYR A 13 -8.306 -6.334 -2.720 1.00 0.00 C ATOM 180 C TYR A 13 -7.686 -7.704 -2.999 1.00 0.00 C ATOM 181 O TYR A 13 -6.716 -8.094 -2.351 1.00 0.00 O ATOM 182 CB TYR A 13 -7.448 -5.254 -3.382 1.00 0.00 C ATOM 183 CG TYR A 13 -8.045 -3.848 -3.300 1.00 0.00 C ATOM 184 CD1 TYR A 13 -9.015 -3.456 -4.201 1.00 0.00 C ATOM 185 CD2 TYR A 13 -7.614 -2.971 -2.325 1.00 0.00 C ATOM 186 CE1 TYR A 13 -9.576 -2.132 -4.123 1.00 0.00 C ATOM 187 CE2 TYR A 13 -8.176 -1.647 -2.248 1.00 0.00 C ATOM 188 CZ TYR A 13 -9.129 -1.293 -3.151 1.00 0.00 C ATOM 189 OH TYR A 13 -9.660 -0.043 -3.078 1.00 0.00 O ATOM 0 H TYR A 13 -7.369 -5.869 -0.904 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.327 -6.348 -3.102 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.464 -5.248 -2.913 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.300 -5.514 -4.430 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.353 -4.142 -4.964 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.855 -3.278 -1.620 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.335 -1.812 -4.821 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.848 -0.951 -1.490 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.247 0.445 -2.335 1.00 0.00 H new ATOM 199 N LYS A 14 -8.270 -8.397 -3.965 1.00 0.00 N ATOM 200 CA LYS A 14 -7.787 -9.716 -4.339 1.00 0.00 C ATOM 201 C LYS A 14 -7.713 -9.814 -5.864 1.00 0.00 C ATOM 202 O LYS A 14 -7.847 -10.899 -6.427 1.00 0.00 O ATOM 203 CB LYS A 14 -8.647 -10.804 -3.694 1.00 0.00 C ATOM 204 CG LYS A 14 -9.980 -10.957 -4.429 1.00 0.00 C ATOM 205 CD LYS A 14 -10.842 -9.703 -4.268 1.00 0.00 C ATOM 206 CE LYS A 14 -10.945 -8.936 -5.588 1.00 0.00 C ATOM 207 NZ LYS A 14 -11.846 -9.640 -6.528 1.00 0.00 N ATOM 0 H LYS A 14 -9.074 -8.070 -4.501 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.777 -9.874 -3.960 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.110 -11.752 -3.707 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.830 -10.555 -2.649 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.797 -11.143 -5.487 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.516 -11.823 -4.041 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.839 -9.984 -3.927 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.413 -9.058 -3.501 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.319 -7.929 -5.402 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.955 -8.832 -6.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.945 -9.081 -7.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.447 -10.572 -6.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.780 -9.762 -6.088 1.00 0.00 H new ATOM 221 N ASN A 15 -7.499 -8.665 -6.489 1.00 0.00 N ATOM 222 CA ASN A 15 -7.405 -8.608 -7.938 1.00 0.00 C ATOM 223 C ASN A 15 -5.933 -8.539 -8.347 1.00 0.00 C ATOM 224 O ASN A 15 -5.466 -9.356 -9.140 1.00 0.00 O ATOM 225 CB ASN A 15 -8.108 -7.365 -8.487 1.00 0.00 C ATOM 226 CG ASN A 15 -8.725 -7.644 -9.859 1.00 0.00 C ATOM 227 OD1 ASN A 15 -8.878 -8.779 -10.280 1.00 0.00 O ATOM 228 ND2 ASN A 15 -9.071 -6.549 -10.529 1.00 0.00 N ATOM 0 H ASN A 15 -7.388 -7.767 -6.019 1.00 0.00 H new ATOM 0 HA ASN A 15 -7.883 -9.500 -8.342 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -8.886 -7.046 -7.793 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -7.395 -6.544 -8.565 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -9.493 -6.629 -11.454 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -8.915 -5.629 -10.118 1.00 0.00 H new ATOM 235 N ASP A 16 -5.242 -7.557 -7.788 1.00 0.00 N ATOM 236 CA ASP A 16 -3.832 -7.370 -8.085 1.00 0.00 C ATOM 237 C ASP A 16 -3.205 -6.471 -7.017 1.00 0.00 C ATOM 238 O ASP A 16 -3.888 -5.638 -6.423 1.00 0.00 O ATOM 239 CB ASP A 16 -3.640 -6.695 -9.444 1.00 0.00 C ATOM 240 CG ASP A 16 -2.320 -7.021 -10.147 1.00 0.00 C ATOM 241 OD1 ASP A 16 -1.267 -6.721 -9.544 1.00 0.00 O ATOM 242 OD2 ASP A 16 -2.394 -7.561 -11.271 1.00 0.00 O ATOM 0 H ASP A 16 -5.632 -6.882 -7.131 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.358 -8.351 -8.100 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.463 -6.985 -10.097 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.706 -5.615 -9.309 1.00 0.00 H new ATOM 247 N SER A 17 -1.912 -6.670 -6.806 1.00 0.00 N ATOM 248 CA SER A 17 -1.186 -5.887 -5.821 1.00 0.00 C ATOM 249 C SER A 17 -1.116 -4.424 -6.262 1.00 0.00 C ATOM 250 O SER A 17 -1.153 -3.518 -5.431 1.00 0.00 O ATOM 251 CB SER A 17 0.223 -6.444 -5.605 1.00 0.00 C ATOM 252 OG SER A 17 0.988 -6.441 -6.807 1.00 0.00 O ATOM 0 H SER A 17 -1.349 -7.362 -7.300 1.00 0.00 H new ATOM 0 HA SER A 17 -1.722 -5.948 -4.874 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.735 -5.851 -4.848 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.156 -7.462 -5.221 1.00 0.00 H new ATOM 0 HG SER A 17 1.881 -6.802 -6.627 1.00 0.00 H new ATOM 258 N GLN A 18 -1.017 -4.238 -7.570 1.00 0.00 N ATOM 259 CA GLN A 18 -0.942 -2.900 -8.133 1.00 0.00 C ATOM 260 C GLN A 18 -2.252 -2.148 -7.889 1.00 0.00 C ATOM 261 O GLN A 18 -2.278 -0.918 -7.907 1.00 0.00 O ATOM 262 CB GLN A 18 -0.608 -2.951 -9.625 1.00 0.00 C ATOM 263 CG GLN A 18 -0.173 -1.576 -10.136 1.00 0.00 C ATOM 264 CD GLN A 18 0.092 -1.610 -11.643 1.00 0.00 C ATOM 265 OE1 GLN A 18 -0.702 -2.102 -12.427 1.00 0.00 O ATOM 266 NE2 GLN A 18 1.249 -1.060 -12.001 1.00 0.00 N ATOM 0 H GLN A 18 -0.987 -4.992 -8.257 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.138 -2.361 -7.633 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.187 -3.676 -9.799 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.479 -3.292 -10.185 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.947 -0.841 -9.916 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.728 -1.257 -9.612 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.867 -0.666 -11.292 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.518 -1.032 -12.985 1.00 0.00 H new ATOM 275 N LEU A 19 -3.307 -2.918 -7.666 1.00 0.00 N ATOM 276 CA LEU A 19 -4.617 -2.340 -7.419 1.00 0.00 C ATOM 277 C LEU A 19 -4.632 -1.697 -6.030 1.00 0.00 C ATOM 278 O LEU A 19 -4.823 -0.489 -5.903 1.00 0.00 O ATOM 279 CB LEU A 19 -5.713 -3.387 -7.624 1.00 0.00 C ATOM 280 CG LEU A 19 -7.145 -2.921 -7.356 1.00 0.00 C ATOM 281 CD1 LEU A 19 -7.579 -1.869 -8.378 1.00 0.00 C ATOM 282 CD2 LEU A 19 -8.109 -4.109 -7.311 1.00 0.00 C ATOM 0 H LEU A 19 -3.281 -3.938 -7.651 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.826 -1.549 -8.139 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.656 -3.748 -8.651 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.501 -4.237 -6.975 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.172 -2.447 -6.375 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.601 -1.555 -8.165 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.914 -1.007 -8.318 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.532 -2.294 -9.380 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.120 -3.750 -7.119 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.085 -4.633 -8.266 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.809 -4.791 -6.515 1.00 0.00 H new ATOM 294 N ALA A 20 -4.429 -2.535 -5.024 1.00 0.00 N ATOM 295 CA ALA A 20 -4.417 -2.064 -3.649 1.00 0.00 C ATOM 296 C ALA A 20 -3.342 -0.986 -3.493 1.00 0.00 C ATOM 297 O ALA A 20 -3.505 -0.051 -2.711 1.00 0.00 O ATOM 298 CB ALA A 20 -4.196 -3.248 -2.706 1.00 0.00 C ATOM 0 H ALA A 20 -4.272 -3.537 -5.133 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.375 -1.614 -3.389 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.187 -2.895 -1.675 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.001 -3.971 -2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.242 -3.723 -2.935 1.00 0.00 H new ATOM 304 N TRP A 21 -2.268 -1.153 -4.250 1.00 0.00 N ATOM 305 CA TRP A 21 -1.167 -0.206 -4.206 1.00 0.00 C ATOM 306 C TRP A 21 -1.625 1.084 -4.890 1.00 0.00 C ATOM 307 O TRP A 21 -1.288 2.180 -4.444 1.00 0.00 O ATOM 308 CB TRP A 21 0.094 -0.801 -4.836 1.00 0.00 C ATOM 309 CG TRP A 21 1.146 0.240 -5.226 1.00 0.00 C ATOM 310 CD1 TRP A 21 1.150 1.048 -6.295 1.00 0.00 C ATOM 311 CD2 TRP A 21 2.355 0.554 -4.502 1.00 0.00 C ATOM 312 NE1 TRP A 21 2.269 1.856 -6.313 1.00 0.00 N ATOM 313 CE2 TRP A 21 3.024 1.546 -5.188 1.00 0.00 C ATOM 314 CE3 TRP A 21 2.865 0.017 -3.307 1.00 0.00 C ATOM 315 CZ2 TRP A 21 4.242 2.088 -4.758 1.00 0.00 C ATOM 316 CZ3 TRP A 21 4.082 0.569 -2.891 1.00 0.00 C ATOM 317 CH2 TRP A 21 4.769 1.568 -3.570 1.00 0.00 C ATOM 0 H TRP A 21 -2.137 -1.930 -4.898 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.897 0.023 -3.175 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.539 -1.507 -4.135 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -0.188 -1.367 -5.724 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.375 1.065 -7.047 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.499 2.553 -7.022 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.358 -0.760 -2.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.747 2.865 -5.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.518 0.192 -1.978 1.00 0.00 H new ATOM 0 HH2 TRP A 21 5.705 1.942 -3.183 1.00 0.00 H new ATOM 328 N ASP A 22 -2.385 0.911 -5.961 1.00 0.00 N ATOM 329 CA ASP A 22 -2.892 2.047 -6.711 1.00 0.00 C ATOM 330 C ASP A 22 -3.856 2.845 -5.829 1.00 0.00 C ATOM 331 O ASP A 22 -4.234 3.964 -6.172 1.00 0.00 O ATOM 332 CB ASP A 22 -3.658 1.589 -7.954 1.00 0.00 C ATOM 333 CG ASP A 22 -2.907 1.762 -9.276 1.00 0.00 C ATOM 334 OD1 ASP A 22 -1.862 1.092 -9.426 1.00 0.00 O ATOM 335 OD2 ASP A 22 -3.394 2.559 -10.106 1.00 0.00 O ATOM 0 H ASP A 22 -2.662 0.000 -6.327 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.042 2.657 -7.016 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.917 0.537 -7.836 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.595 2.144 -8.010 1.00 0.00 H new ATOM 340 N THR A 23 -4.225 2.238 -4.711 1.00 0.00 N ATOM 341 CA THR A 23 -5.137 2.877 -3.778 1.00 0.00 C ATOM 342 C THR A 23 -4.358 3.709 -2.757 1.00 0.00 C ATOM 343 O THR A 23 -4.511 4.928 -2.698 1.00 0.00 O ATOM 344 CB THR A 23 -6.003 1.788 -3.142 1.00 0.00 C ATOM 345 OG1 THR A 23 -7.249 1.893 -3.824 1.00 0.00 O ATOM 346 CG2 THR A 23 -6.349 2.093 -1.683 1.00 0.00 C ATOM 0 H THR A 23 -3.909 1.310 -4.430 1.00 0.00 H new ATOM 0 HA THR A 23 -5.797 3.580 -4.287 1.00 0.00 H new ATOM 0 HB THR A 23 -5.484 0.831 -3.199 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.983 1.772 -3.186 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.965 1.289 -1.279 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.431 2.174 -1.101 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.898 3.033 -1.628 1.00 0.00 H new ATOM 354 N CYS A 24 -3.541 3.016 -1.977 1.00 0.00 N ATOM 355 CA CYS A 24 -2.738 3.675 -0.961 1.00 0.00 C ATOM 356 C CYS A 24 -1.606 4.432 -1.659 1.00 0.00 C ATOM 357 O CYS A 24 -1.617 5.660 -1.714 1.00 0.00 O ATOM 358 CB CYS A 24 -2.207 2.681 0.073 1.00 0.00 C ATOM 359 SG CYS A 24 -0.507 3.018 0.660 1.00 0.00 S ATOM 0 H CYS A 24 -3.418 2.005 -2.028 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.357 4.380 -0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.879 2.678 0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.236 1.680 -0.358 1.00 0.00 H new ATOM 364 N SER A 25 -0.656 3.666 -2.176 1.00 0.00 N ATOM 365 CA SER A 25 0.481 4.248 -2.868 1.00 0.00 C ATOM 366 C SER A 25 0.090 4.614 -4.301 1.00 0.00 C ATOM 367 O SER A 25 0.759 4.215 -5.253 1.00 0.00 O ATOM 368 CB SER A 25 1.674 3.290 -2.872 1.00 0.00 C ATOM 369 OG SER A 25 1.283 1.950 -2.583 1.00 0.00 O ATOM 0 H SER A 25 -0.651 2.647 -2.129 1.00 0.00 H new ATOM 0 HA SER A 25 0.778 5.152 -2.336 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.163 3.323 -3.846 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.407 3.621 -2.136 1.00 0.00 H new ATOM 0 HG SER A 25 1.852 1.328 -3.083 1.00 0.00 H new ATOM 375 N GLY A 26 -0.993 5.370 -4.410 1.00 0.00 N ATOM 376 CA GLY A 26 -1.481 5.795 -5.711 1.00 0.00 C ATOM 377 C GLY A 26 -1.563 7.320 -5.795 1.00 0.00 C ATOM 378 O GLY A 26 -1.894 7.871 -6.844 1.00 0.00 O ATOM 0 H GLY A 26 -1.546 5.699 -3.619 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.820 5.419 -6.492 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.466 5.364 -5.893 1.00 0.00 H new ATOM 410 N ASN A 30 -6.792 6.181 0.246 1.00 0.00 N ATOM 411 CA ASN A 30 -6.493 5.952 1.650 1.00 0.00 C ATOM 412 C ASN A 30 -4.993 5.702 1.813 1.00 0.00 C ATOM 413 O ASN A 30 -4.587 4.691 2.384 1.00 0.00 O ATOM 414 CB ASN A 30 -7.238 4.725 2.179 1.00 0.00 C ATOM 415 CG ASN A 30 -7.107 3.546 1.212 1.00 0.00 C ATOM 416 OD1 ASN A 30 -6.031 3.208 0.746 1.00 0.00 O ATOM 417 ND2 ASN A 30 -8.258 2.940 0.939 1.00 0.00 N ATOM 0 HA ASN A 30 -6.807 6.833 2.210 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.840 4.446 3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.291 4.968 2.322 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.276 2.141 0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.123 3.274 1.363 1.00 0.00 H new ATOM 424 N CYS A 31 -4.210 6.640 1.301 1.00 0.00 N ATOM 425 CA CYS A 31 -2.763 6.534 1.382 1.00 0.00 C ATOM 426 C CYS A 31 -2.347 6.750 2.839 1.00 0.00 C ATOM 427 O CYS A 31 -2.987 7.509 3.565 1.00 0.00 O ATOM 428 CB CYS A 31 -2.069 7.518 0.438 1.00 0.00 C ATOM 429 SG CYS A 31 -1.828 9.198 1.123 1.00 0.00 S ATOM 0 H CYS A 31 -4.550 7.477 0.828 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.450 5.541 1.059 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.096 7.110 0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.654 7.595 -0.478 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.618 9.600 0.871 1.00 0.00 H new ATOM 434 N GLY A 32 -1.277 6.070 3.222 1.00 0.00 N ATOM 435 CA GLY A 32 -0.768 6.178 4.579 1.00 0.00 C ATOM 436 C GLY A 32 0.254 5.077 4.871 1.00 0.00 C ATOM 437 O GLY A 32 0.574 4.275 3.995 1.00 0.00 O ATOM 0 H GLY A 32 -0.748 5.442 2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.306 7.155 4.721 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.594 6.110 5.287 1.00 0.00 H new ATOM 441 N THR A 33 0.737 5.074 6.105 1.00 0.00 N ATOM 442 CA THR A 33 1.715 4.084 6.523 1.00 0.00 C ATOM 443 C THR A 33 1.016 2.797 6.964 1.00 0.00 C ATOM 444 O THR A 33 1.674 1.807 7.282 1.00 0.00 O ATOM 445 CB THR A 33 2.583 4.710 7.617 1.00 0.00 C ATOM 446 OG1 THR A 33 3.072 5.911 7.026 1.00 0.00 O ATOM 447 CG2 THR A 33 3.845 3.894 7.902 1.00 0.00 C ATOM 0 H THR A 33 0.469 5.741 6.829 1.00 0.00 H new ATOM 0 HA THR A 33 2.365 3.797 5.697 1.00 0.00 H new ATOM 0 HB THR A 33 2.000 4.807 8.533 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.644 6.382 7.668 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.425 4.382 8.686 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.565 2.892 8.228 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.446 3.825 6.995 1.00 0.00 H new ATOM 455 N VAL A 34 -0.308 2.852 6.970 1.00 0.00 N ATOM 456 CA VAL A 34 -1.103 1.702 7.368 1.00 0.00 C ATOM 457 C VAL A 34 -1.065 0.653 6.255 1.00 0.00 C ATOM 458 O VAL A 34 -0.924 -0.539 6.525 1.00 0.00 O ATOM 459 CB VAL A 34 -2.523 2.146 7.723 1.00 0.00 C ATOM 460 CG1 VAL A 34 -3.410 0.941 8.043 1.00 0.00 C ATOM 461 CG2 VAL A 34 -2.512 3.143 8.884 1.00 0.00 C ATOM 0 H VAL A 34 -0.850 3.675 6.706 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.688 1.241 8.264 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.944 2.650 6.853 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.414 1.284 8.292 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.456 0.283 7.175 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.992 0.396 8.890 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.534 3.442 9.116 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.063 2.676 9.760 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.931 4.022 8.603 1.00 0.00 H new ATOM 471 N CYS A 35 -1.195 1.133 5.027 1.00 0.00 N ATOM 472 CA CYS A 35 -1.178 0.252 3.872 1.00 0.00 C ATOM 473 C CYS A 35 0.191 -0.430 3.809 1.00 0.00 C ATOM 474 O CYS A 35 0.364 -1.419 3.098 1.00 0.00 O ATOM 475 CB CYS A 35 -1.501 1.005 2.580 1.00 0.00 C ATOM 476 SG CYS A 35 -0.160 1.005 1.336 1.00 0.00 S ATOM 0 H CYS A 35 -1.313 2.122 4.807 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.956 -0.504 3.977 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.392 0.565 2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.746 2.037 2.829 1.00 0.00 H new ATOM 481 N CYS A 36 1.129 0.127 4.561 1.00 0.00 N ATOM 482 CA CYS A 36 2.477 -0.414 4.599 1.00 0.00 C ATOM 483 C CYS A 36 2.390 -1.892 4.986 1.00 0.00 C ATOM 484 O CYS A 36 2.927 -2.752 4.291 1.00 0.00 O ATOM 485 CB CYS A 36 3.377 0.374 5.552 1.00 0.00 C ATOM 486 SG CYS A 36 3.482 -0.306 7.248 1.00 0.00 S ATOM 0 H CYS A 36 0.982 0.948 5.149 1.00 0.00 H new ATOM 0 HA CYS A 36 2.936 -0.323 3.614 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.381 0.416 5.130 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.012 1.400 5.609 1.00 0.00 H new ATOM 0 HG CYS A 36 2.776 0.429 8.055 1.00 0.00 H new ATOM 491 N GLY A 37 1.711 -2.141 6.096 1.00 0.00 N ATOM 492 CA GLY A 37 1.547 -3.499 6.585 1.00 0.00 C ATOM 493 C GLY A 37 0.081 -3.932 6.522 1.00 0.00 C ATOM 494 O GLY A 37 -0.431 -4.542 7.459 1.00 0.00 O ATOM 0 H GLY A 37 1.268 -1.425 6.671 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.157 -4.179 5.990 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.905 -3.565 7.612 1.00 0.00 H new ATOM 498 N GLN A 38 -0.554 -3.598 5.408 1.00 0.00 N ATOM 499 CA GLN A 38 -1.952 -3.944 5.211 1.00 0.00 C ATOM 500 C GLN A 38 -2.109 -4.829 3.972 1.00 0.00 C ATOM 501 O GLN A 38 -2.716 -5.897 4.041 1.00 0.00 O ATOM 502 CB GLN A 38 -2.817 -2.688 5.101 1.00 0.00 C ATOM 503 CG GLN A 38 -4.174 -2.896 5.777 1.00 0.00 C ATOM 504 CD GLN A 38 -5.250 -2.025 5.127 1.00 0.00 C ATOM 505 OE1 GLN A 38 -4.988 -0.952 4.608 1.00 0.00 O ATOM 506 NE2 GLN A 38 -6.474 -2.544 5.183 1.00 0.00 N ATOM 0 H GLN A 38 -0.126 -3.092 4.633 1.00 0.00 H new ATOM 0 HA GLN A 38 -2.294 -4.505 6.081 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.302 -1.846 5.563 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.965 -2.435 4.051 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.461 -3.945 5.709 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -4.097 -2.654 6.837 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.625 -3.447 5.632 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -7.261 -2.039 4.777 1.00 0.00 H new ATOM 515 N CYS A 39 -1.554 -4.351 2.868 1.00 0.00 N ATOM 516 CA CYS A 39 -1.625 -5.085 1.617 1.00 0.00 C ATOM 517 C CYS A 39 -0.218 -5.570 1.263 1.00 0.00 C ATOM 518 O CYS A 39 -0.058 -6.511 0.487 1.00 0.00 O ATOM 519 CB CYS A 39 -2.235 -4.238 0.498 1.00 0.00 C ATOM 520 SG CYS A 39 -4.011 -3.850 0.711 1.00 0.00 S ATOM 0 H CYS A 39 -1.053 -3.464 2.814 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.285 -5.944 1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.679 -3.303 0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.103 -4.762 -0.449 1.00 0.00 H new ATOM 525 N PHE A 40 0.767 -4.905 1.848 1.00 0.00 N ATOM 526 CA PHE A 40 2.156 -5.255 1.605 1.00 0.00 C ATOM 527 C PHE A 40 2.954 -5.275 2.910 1.00 0.00 C ATOM 528 O PHE A 40 2.401 -5.040 3.983 1.00 0.00 O ATOM 529 CB PHE A 40 2.734 -4.179 0.684 1.00 0.00 C ATOM 530 CG PHE A 40 1.717 -3.581 -0.290 1.00 0.00 C ATOM 531 CD1 PHE A 40 1.473 -4.193 -1.480 1.00 0.00 C ATOM 532 CD2 PHE A 40 1.056 -2.437 0.035 1.00 0.00 C ATOM 533 CE1 PHE A 40 0.528 -3.638 -2.383 1.00 0.00 C ATOM 534 CE2 PHE A 40 0.112 -1.882 -0.869 1.00 0.00 C ATOM 535 CZ PHE A 40 -0.132 -2.494 -2.059 1.00 0.00 C ATOM 0 H PHE A 40 0.630 -4.125 2.491 1.00 0.00 H new ATOM 0 HA PHE A 40 2.216 -6.248 1.159 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.151 -3.378 1.295 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.559 -4.608 0.114 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.998 -5.101 -1.738 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.249 -1.951 0.980 1.00 0.00 H new ATOM 0 HE1 PHE A 40 0.333 -4.125 -3.327 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.412 -0.974 -0.612 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.850 -2.071 -2.746 1.00 0.00 H new ATOM 545 N SER A 41 4.241 -5.558 2.775 1.00 0.00 N ATOM 546 CA SER A 41 5.121 -5.611 3.930 1.00 0.00 C ATOM 547 C SER A 41 6.540 -5.205 3.527 1.00 0.00 C ATOM 548 O SER A 41 6.908 -5.302 2.358 1.00 0.00 O ATOM 549 CB SER A 41 5.126 -7.008 4.554 1.00 0.00 C ATOM 550 OG SER A 41 6.448 -7.517 4.713 1.00 0.00 O ATOM 0 H SER A 41 4.696 -5.753 1.883 1.00 0.00 H new ATOM 0 HA SER A 41 4.748 -4.910 4.676 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.632 -6.973 5.525 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.549 -7.687 3.927 1.00 0.00 H new ATOM 0 HG SER A 41 6.794 -7.807 3.843 1.00 0.00 H new ATOM 556 N PHE A 42 7.297 -4.759 4.518 1.00 0.00 N ATOM 557 CA PHE A 42 8.668 -4.337 4.281 1.00 0.00 C ATOM 558 C PHE A 42 9.467 -5.439 3.581 1.00 0.00 C ATOM 559 O PHE A 42 9.143 -6.619 3.704 1.00 0.00 O ATOM 560 CB PHE A 42 9.293 -4.061 5.650 1.00 0.00 C ATOM 561 CG PHE A 42 9.943 -2.681 5.770 1.00 0.00 C ATOM 562 CD1 PHE A 42 9.166 -1.573 5.904 1.00 0.00 C ATOM 563 CD2 PHE A 42 11.298 -2.562 5.742 1.00 0.00 C ATOM 564 CE1 PHE A 42 9.769 -0.292 6.015 1.00 0.00 C ATOM 565 CE2 PHE A 42 11.900 -1.281 5.853 1.00 0.00 C ATOM 566 CZ PHE A 42 11.123 -0.173 5.987 1.00 0.00 C ATOM 0 H PHE A 42 6.988 -4.680 5.487 1.00 0.00 H new ATOM 0 HA PHE A 42 8.681 -3.454 3.642 1.00 0.00 H new ATOM 0 HB2 PHE A 42 8.523 -4.156 6.416 1.00 0.00 H new ATOM 0 HB3 PHE A 42 10.044 -4.824 5.856 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.090 -1.667 5.926 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.915 -3.442 5.635 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.152 0.588 6.122 1.00 0.00 H new ATOM 0 HE2 PHE A 42 12.976 -1.186 5.831 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.581 0.801 6.071 1.00 0.00 H new ATOM 576 N PRO A 43 10.523 -5.002 2.844 1.00 0.00 N ATOM 577 CA PRO A 43 10.837 -3.586 2.751 1.00 0.00 C ATOM 578 C PRO A 43 9.851 -2.865 1.831 1.00 0.00 C ATOM 579 O PRO A 43 10.042 -1.694 1.505 1.00 0.00 O ATOM 580 CB PRO A 43 12.269 -3.533 2.246 1.00 0.00 C ATOM 581 CG PRO A 43 12.546 -4.897 1.634 1.00 0.00 C ATOM 582 CD PRO A 43 11.442 -5.841 2.081 1.00 0.00 C ATOM 0 HA PRO A 43 10.747 -3.071 3.708 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.394 -2.741 1.508 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.963 -3.322 3.060 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.573 -4.829 0.546 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.519 -5.269 1.955 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.943 -6.300 1.227 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.838 -6.652 2.692 1.00 0.00 H new ATOM 590 N VAL A 44 8.817 -3.594 1.436 1.00 0.00 N ATOM 591 CA VAL A 44 7.800 -3.038 0.559 1.00 0.00 C ATOM 592 C VAL A 44 6.971 -2.011 1.333 1.00 0.00 C ATOM 593 O VAL A 44 6.606 -0.968 0.793 1.00 0.00 O ATOM 594 CB VAL A 44 6.953 -4.163 -0.038 1.00 0.00 C ATOM 595 CG1 VAL A 44 6.282 -3.713 -1.338 1.00 0.00 C ATOM 596 CG2 VAL A 44 7.792 -5.422 -0.262 1.00 0.00 C ATOM 0 H VAL A 44 8.662 -4.565 1.707 1.00 0.00 H new ATOM 0 HA VAL A 44 8.262 -2.517 -0.280 1.00 0.00 H new ATOM 0 HB VAL A 44 6.168 -4.407 0.678 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.686 -4.531 -1.742 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.636 -2.858 -1.137 1.00 0.00 H new ATOM 0 HG13 VAL A 44 7.046 -3.429 -2.062 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.165 -6.206 -0.687 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.608 -5.198 -0.949 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.201 -5.761 0.690 1.00 0.00 H new ATOM 606 N SER A 45 6.697 -2.343 2.587 1.00 0.00 N ATOM 607 CA SER A 45 5.918 -1.462 3.441 1.00 0.00 C ATOM 608 C SER A 45 6.518 -0.055 3.428 1.00 0.00 C ATOM 609 O SER A 45 5.816 0.925 3.671 1.00 0.00 O ATOM 610 CB SER A 45 5.854 -1.999 4.872 1.00 0.00 C ATOM 611 OG SER A 45 5.854 -0.949 5.836 1.00 0.00 O ATOM 0 H SER A 45 7.001 -3.209 3.032 1.00 0.00 H new ATOM 0 HA SER A 45 4.901 -1.419 3.052 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.954 -2.602 4.993 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.705 -2.656 5.051 1.00 0.00 H new ATOM 0 HG SER A 45 5.170 -1.128 6.515 1.00 0.00 H new ATOM 617 N GLN A 46 7.810 0.000 3.141 1.00 0.00 N ATOM 618 CA GLN A 46 8.512 1.272 3.094 1.00 0.00 C ATOM 619 C GLN A 46 8.147 2.032 1.817 1.00 0.00 C ATOM 620 O GLN A 46 8.141 3.262 1.804 1.00 0.00 O ATOM 621 CB GLN A 46 10.025 1.067 3.196 1.00 0.00 C ATOM 622 CG GLN A 46 10.696 2.261 3.878 1.00 0.00 C ATOM 623 CD GLN A 46 12.218 2.106 3.883 1.00 0.00 C ATOM 624 OE1 GLN A 46 12.822 1.627 2.937 1.00 0.00 O ATOM 625 NE2 GLN A 46 12.802 2.537 4.998 1.00 0.00 N ATOM 0 H GLN A 46 8.389 -0.815 2.939 1.00 0.00 H new ATOM 0 HA GLN A 46 8.201 1.869 3.951 1.00 0.00 H new ATOM 0 HB2 GLN A 46 10.235 0.157 3.758 1.00 0.00 H new ATOM 0 HB3 GLN A 46 10.445 0.930 2.200 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.422 3.181 3.361 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.333 2.351 4.902 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.237 2.927 5.752 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.815 2.477 5.099 1.00 0.00 H new ATOM 634 N SER A 47 7.852 1.269 0.776 1.00 0.00 N ATOM 635 CA SER A 47 7.486 1.855 -0.502 1.00 0.00 C ATOM 636 C SER A 47 6.049 2.378 -0.446 1.00 0.00 C ATOM 637 O SER A 47 5.752 3.444 -0.984 1.00 0.00 O ATOM 638 CB SER A 47 7.638 0.841 -1.638 1.00 0.00 C ATOM 639 OG SER A 47 8.772 -0.002 -1.453 1.00 0.00 O ATOM 0 H SER A 47 7.859 0.249 0.791 1.00 0.00 H new ATOM 0 HA SER A 47 8.161 2.687 -0.702 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.738 0.229 -1.701 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.731 1.370 -2.586 1.00 0.00 H new ATOM 0 HG SER A 47 8.833 -0.636 -2.198 1.00 0.00 H new ATOM 645 N CYS A 48 5.197 1.604 0.208 1.00 0.00 N ATOM 646 CA CYS A 48 3.798 1.976 0.342 1.00 0.00 C ATOM 647 C CYS A 48 3.730 3.383 0.939 1.00 0.00 C ATOM 648 O CYS A 48 3.191 4.299 0.321 1.00 0.00 O ATOM 649 CB CYS A 48 3.020 0.961 1.181 1.00 0.00 C ATOM 650 SG CYS A 48 1.556 1.640 2.044 1.00 0.00 S ATOM 0 H CYS A 48 5.448 0.720 0.651 1.00 0.00 H new ATOM 0 HA CYS A 48 3.324 1.976 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.697 0.147 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.694 0.531 1.922 1.00 0.00 H new ATOM 655 N ALA A 49 4.285 3.510 2.136 1.00 0.00 N ATOM 656 CA ALA A 49 4.294 4.790 2.824 1.00 0.00 C ATOM 657 C ALA A 49 5.137 5.787 2.026 1.00 0.00 C ATOM 658 O ALA A 49 5.053 6.994 2.250 1.00 0.00 O ATOM 659 CB ALA A 49 4.813 4.599 4.251 1.00 0.00 C ATOM 0 H ALA A 49 4.731 2.748 2.646 1.00 0.00 H new ATOM 0 HA ALA A 49 3.284 5.194 2.895 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.820 5.559 4.767 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.164 3.905 4.784 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.826 4.197 4.219 1.00 0.00 H new ATOM 665 N GLY A 50 5.929 5.246 1.113 1.00 0.00 N ATOM 666 CA GLY A 50 6.786 6.073 0.281 1.00 0.00 C ATOM 667 C GLY A 50 6.003 6.670 -0.890 1.00 0.00 C ATOM 668 O GLY A 50 5.998 7.885 -1.083 1.00 0.00 O ATOM 0 H GLY A 50 5.995 4.245 0.931 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.217 6.874 0.881 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.616 5.477 -0.098 1.00 0.00 H new ATOM 672 N MET A 51 5.360 5.788 -1.641 1.00 0.00 N ATOM 673 CA MET A 51 4.575 6.213 -2.788 1.00 0.00 C ATOM 674 C MET A 51 3.158 6.608 -2.366 1.00 0.00 C ATOM 675 O MET A 51 2.268 6.729 -3.207 1.00 0.00 O ATOM 676 CB MET A 51 4.506 5.075 -3.808 1.00 0.00 C ATOM 677 CG MET A 51 3.974 5.576 -5.152 1.00 0.00 C ATOM 678 SD MET A 51 5.319 5.766 -6.310 1.00 0.00 S ATOM 679 CE MET A 51 4.848 4.555 -7.534 1.00 0.00 C ATOM 0 H MET A 51 5.366 4.781 -1.478 1.00 0.00 H new ATOM 0 HA MET A 51 5.057 7.083 -3.233 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.497 4.642 -3.943 1.00 0.00 H new ATOM 0 HB3 MET A 51 3.861 4.282 -3.430 1.00 0.00 H new ATOM 0 HG2 MET A 51 3.240 4.873 -5.547 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.462 6.529 -5.017 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.311 4.804 -8.489 1.00 0.00 H new ATOM 0 HE2 MET A 51 5.182 3.567 -7.216 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.764 4.553 -7.646 1.00 0.00 H new ATOM 689 N ALA A 52 2.993 6.797 -1.065 1.00 0.00 N ATOM 690 CA ALA A 52 1.700 7.176 -0.522 1.00 0.00 C ATOM 691 C ALA A 52 1.587 8.702 -0.504 1.00 0.00 C ATOM 692 O ALA A 52 0.839 9.263 0.296 1.00 0.00 O ATOM 693 CB ALA A 52 1.530 6.562 0.868 1.00 0.00 C ATOM 0 H ALA A 52 3.734 6.695 -0.371 1.00 0.00 H new ATOM 0 HA ALA A 52 0.894 6.793 -1.148 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.560 6.847 1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.589 5.476 0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.320 6.925 1.525 1.00 0.00 H new