USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 233 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 1 GLY N :NH3+ -135:sc= 0 (180deg=-0.717) USER MOD Set 1.2: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 7 THR OG1 : rot -17:sc= 0.958 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -165:sc=-0.000399 (180deg=-0.595) USER MOD Single : A 27 SER OG : rot 120:sc= 1.31 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 32 THR OG1 : rot -9:sc= 0.935 USER MOD Single : A 34 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.0665) USER MOD Single : A 36 LYS NZ :NH3+ 173:sc= 0.878 (180deg=0.833) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.756 10.225 -0.770 1.00 0.00 N ATOM 2 CA GLY A 1 -9.978 10.506 -1.557 1.00 0.00 C ATOM 3 C GLY A 1 -10.850 9.271 -1.785 1.00 0.00 C ATOM 4 O GLY A 1 -11.742 8.986 -0.984 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.632 10.962 -0.047 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.846 9.298 -0.308 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.930 10.218 -1.402 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.566 11.267 -1.043 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.692 10.923 -2.523 1.00 0.00 H new ATOM 9 N SER A 2 -10.588 8.551 -2.878 1.00 0.00 N ATOM 10 CA SER A 2 -11.300 7.292 -3.204 1.00 0.00 C ATOM 11 C SER A 2 -10.499 6.052 -2.726 1.00 0.00 C ATOM 12 O SER A 2 -9.333 5.873 -3.093 1.00 0.00 O ATOM 13 CB SER A 2 -11.508 7.259 -4.739 1.00 0.00 C ATOM 14 OG SER A 2 -12.273 6.121 -5.136 1.00 0.00 O ATOM 0 H SER A 2 -9.882 8.814 -3.565 1.00 0.00 H new ATOM 0 HA SER A 2 -12.260 7.260 -2.689 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.015 8.170 -5.059 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.539 7.241 -5.239 1.00 0.00 H new ATOM 0 HG SER A 2 -12.389 6.128 -6.109 1.00 0.00 H new ATOM 20 N THR A 3 -11.133 5.171 -1.943 1.00 0.00 N ATOM 21 CA THR A 3 -10.470 3.938 -1.436 1.00 0.00 C ATOM 22 C THR A 3 -10.535 2.806 -2.506 1.00 0.00 C ATOM 23 O THR A 3 -11.618 2.348 -2.879 1.00 0.00 O ATOM 24 CB THR A 3 -11.106 3.520 -0.081 1.00 0.00 C ATOM 25 OG1 THR A 3 -11.138 4.614 0.830 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.313 2.435 0.636 1.00 0.00 C ATOM 0 H THR A 3 -12.101 5.278 -1.641 1.00 0.00 H new ATOM 0 HA THR A 3 -9.414 4.135 -1.253 1.00 0.00 H new ATOM 0 HB THR A 3 -12.102 3.163 -0.343 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.544 4.325 1.674 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.806 2.185 1.575 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.260 1.547 0.006 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.305 2.796 0.840 1.00 0.00 H new ATOM 34 N GLY A 4 -9.360 2.393 -2.994 1.00 0.00 N ATOM 35 CA GLY A 4 -9.247 1.429 -4.110 1.00 0.00 C ATOM 36 C GLY A 4 -8.883 -0.005 -3.678 1.00 0.00 C ATOM 37 O GLY A 4 -7.688 -0.224 -3.466 1.00 0.00 O ATOM 0 H GLY A 4 -8.461 2.712 -2.633 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.194 1.404 -4.649 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.491 1.788 -4.809 1.00 0.00 H new ATOM 41 N PRO A 5 -9.810 -0.997 -3.566 1.00 0.00 N ATOM 42 CA PRO A 5 -9.457 -2.387 -3.130 1.00 0.00 C ATOM 43 C PRO A 5 -8.809 -3.272 -4.230 1.00 0.00 C ATOM 44 O PRO A 5 -9.419 -3.556 -5.264 1.00 0.00 O ATOM 45 CB PRO A 5 -10.839 -2.944 -2.671 1.00 0.00 C ATOM 46 CG PRO A 5 -11.871 -2.190 -3.536 1.00 0.00 C ATOM 47 CD PRO A 5 -11.273 -0.779 -3.653 1.00 0.00 C ATOM 0 HA PRO A 5 -8.686 -2.387 -2.359 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.903 -4.021 -2.826 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.006 -2.764 -1.609 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.994 -2.657 -4.513 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.854 -2.172 -3.065 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.550 -0.306 -4.595 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.627 -0.129 -2.853 1.00 0.00 H new ATOM 55 N GLN A 6 -7.582 -3.743 -3.965 1.00 0.00 N ATOM 56 CA GLN A 6 -6.860 -4.671 -4.887 1.00 0.00 C ATOM 57 C GLN A 6 -7.133 -6.174 -4.497 1.00 0.00 C ATOM 58 O GLN A 6 -8.250 -6.525 -4.103 1.00 0.00 O ATOM 59 CB GLN A 6 -5.364 -4.262 -4.907 1.00 0.00 C ATOM 60 CG GLN A 6 -5.068 -2.829 -5.404 1.00 0.00 C ATOM 61 CD GLN A 6 -3.584 -2.470 -5.431 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.690 -3.214 -5.037 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.267 -1.288 -5.899 1.00 0.00 N ATOM 0 H GLN A 6 -7.058 -3.504 -3.123 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.230 -4.589 -5.909 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.964 -4.367 -3.898 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.822 -4.965 -5.539 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.477 -2.713 -6.408 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.591 -2.119 -4.763 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.998 -0.658 -6.230 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.290 -0.998 -5.932 1.00 0.00 H new ATOM 72 N THR A 7 -6.174 -7.103 -4.647 1.00 0.00 N ATOM 73 CA THR A 7 -6.319 -8.509 -4.148 1.00 0.00 C ATOM 74 C THR A 7 -4.919 -9.047 -3.713 1.00 0.00 C ATOM 75 O THR A 7 -4.333 -9.917 -4.362 1.00 0.00 O ATOM 76 CB THR A 7 -7.045 -9.380 -5.209 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.298 -8.792 -5.560 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.388 -10.783 -4.722 1.00 0.00 C ATOM 0 H THR A 7 -5.283 -6.919 -5.109 1.00 0.00 H new ATOM 0 HA THR A 7 -6.951 -8.548 -3.261 1.00 0.00 H new ATOM 0 HB THR A 7 -6.345 -9.438 -6.043 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.555 -8.137 -4.878 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.893 -11.331 -5.518 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.473 -11.306 -4.446 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.044 -10.717 -3.854 1.00 0.00 H new ATOM 86 N THR A 8 -4.366 -8.478 -2.625 1.00 0.00 N ATOM 87 CA THR A 8 -2.940 -8.697 -2.244 1.00 0.00 C ATOM 88 C THR A 8 -2.678 -8.346 -0.743 1.00 0.00 C ATOM 89 O THR A 8 -2.975 -7.241 -0.277 1.00 0.00 O ATOM 90 CB THR A 8 -1.964 -7.993 -3.237 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.615 -8.184 -2.822 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.167 -6.504 -3.480 1.00 0.00 C ATOM 0 H THR A 8 -4.876 -7.863 -1.990 1.00 0.00 H new ATOM 0 HA THR A 8 -2.729 -9.763 -2.332 1.00 0.00 H new ATOM 0 HB THR A 8 -2.196 -8.478 -4.185 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.012 -7.739 -3.454 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.421 -6.146 -4.189 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.164 -6.334 -3.886 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.061 -5.964 -2.539 1.00 0.00 H new ATOM 100 N CYS A 9 -2.093 -9.302 0.002 1.00 0.00 N ATOM 101 CA CYS A 9 -1.690 -9.117 1.413 1.00 0.00 C ATOM 102 C CYS A 9 -0.397 -8.282 1.642 1.00 0.00 C ATOM 103 O CYS A 9 -0.480 -7.179 2.197 1.00 0.00 O ATOM 104 CB CYS A 9 -1.650 -10.512 2.083 1.00 0.00 C ATOM 105 SG CYS A 9 -3.292 -10.892 2.720 1.00 0.00 S ATOM 0 H CYS A 9 -1.884 -10.233 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.440 -8.488 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.339 -11.269 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.919 -10.522 2.891 1.00 0.00 H new ATOM 110 N GLN A 10 0.778 -8.791 1.236 1.00 0.00 N ATOM 111 CA GLN A 10 2.078 -8.084 1.421 1.00 0.00 C ATOM 112 C GLN A 10 2.375 -7.027 0.313 1.00 0.00 C ATOM 113 O GLN A 10 3.294 -7.160 -0.501 1.00 0.00 O ATOM 114 CB GLN A 10 3.201 -9.125 1.656 1.00 0.00 C ATOM 115 CG GLN A 10 3.489 -10.139 0.531 1.00 0.00 C ATOM 116 CD GLN A 10 4.625 -11.097 0.870 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.429 -12.145 1.475 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.842 -10.785 0.495 1.00 0.00 N ATOM 0 H GLN A 10 0.865 -9.696 0.773 1.00 0.00 H new ATOM 0 HA GLN A 10 2.021 -7.468 2.319 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.123 -8.582 1.861 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.954 -9.686 2.557 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.585 -10.713 0.327 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.737 -9.599 -0.383 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.013 -9.915 -0.009 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.618 -11.413 0.707 1.00 0.00 H new ATOM 127 N ALA A 11 1.574 -5.953 0.302 1.00 0.00 N ATOM 128 CA ALA A 11 1.515 -5.018 -0.844 1.00 0.00 C ATOM 129 C ALA A 11 2.344 -3.731 -0.623 1.00 0.00 C ATOM 130 O ALA A 11 1.812 -2.634 -0.414 1.00 0.00 O ATOM 131 CB ALA A 11 0.019 -4.774 -1.077 1.00 0.00 C ATOM 0 H ALA A 11 0.954 -5.705 1.073 1.00 0.00 H new ATOM 0 HA ALA A 11 1.981 -5.437 -1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.112 -4.088 -1.914 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.473 -5.720 -1.303 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.423 -4.340 -0.180 1.00 0.00 H new ATOM 137 N ALA A 12 3.673 -3.873 -0.743 1.00 0.00 N ATOM 138 CA ALA A 12 4.623 -2.750 -0.558 1.00 0.00 C ATOM 139 C ALA A 12 4.524 -1.595 -1.592 1.00 0.00 C ATOM 140 O ALA A 12 4.549 -0.435 -1.188 1.00 0.00 O ATOM 141 CB ALA A 12 6.032 -3.358 -0.503 1.00 0.00 C ATOM 0 H ALA A 12 4.123 -4.760 -0.969 1.00 0.00 H new ATOM 0 HA ALA A 12 4.361 -2.245 0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.766 -2.564 -0.367 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.095 -4.056 0.331 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.237 -3.886 -1.434 1.00 0.00 H new ATOM 147 N MET A 13 4.360 -1.896 -2.888 1.00 0.00 N ATOM 148 CA MET A 13 4.134 -0.870 -3.940 1.00 0.00 C ATOM 149 C MET A 13 2.760 -0.110 -3.841 1.00 0.00 C ATOM 150 O MET A 13 2.734 1.113 -3.990 1.00 0.00 O ATOM 151 CB MET A 13 4.275 -1.513 -5.344 1.00 0.00 C ATOM 152 CG MET A 13 5.639 -2.142 -5.662 1.00 0.00 C ATOM 153 SD MET A 13 5.778 -3.783 -4.932 1.00 0.00 S ATOM 154 CE MET A 13 7.477 -4.173 -5.383 1.00 0.00 C ATOM 0 H MET A 13 4.379 -2.851 -3.245 1.00 0.00 H new ATOM 0 HA MET A 13 4.901 -0.113 -3.776 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.509 -2.282 -5.448 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.065 -0.750 -6.094 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.770 -2.208 -6.742 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.436 -1.502 -5.283 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.735 -5.163 -5.008 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.578 -4.159 -6.468 1.00 0.00 H new ATOM 0 HE3 MET A 13 8.148 -3.433 -4.946 1.00 0.00 H new ATOM 164 N CYS A 14 1.665 -0.834 -3.545 1.00 0.00 N ATOM 165 CA CYS A 14 0.357 -0.232 -3.172 1.00 0.00 C ATOM 166 C CYS A 14 0.404 0.740 -1.955 1.00 0.00 C ATOM 167 O CYS A 14 -0.002 1.896 -2.081 1.00 0.00 O ATOM 168 CB CYS A 14 -0.565 -1.440 -2.905 1.00 0.00 C ATOM 169 SG CYS A 14 -2.226 -0.948 -2.432 1.00 0.00 S ATOM 0 H CYS A 14 1.655 -1.854 -3.556 1.00 0.00 H new ATOM 0 HA CYS A 14 0.001 0.412 -3.976 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.614 -2.060 -3.800 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.133 -2.055 -2.115 1.00 0.00 H new ATOM 174 N GLU A 15 0.935 0.276 -0.816 1.00 0.00 N ATOM 175 CA GLU A 15 1.092 1.096 0.408 1.00 0.00 C ATOM 176 C GLU A 15 2.170 2.228 0.331 1.00 0.00 C ATOM 177 O GLU A 15 1.920 3.307 0.871 1.00 0.00 O ATOM 178 CB GLU A 15 1.358 0.141 1.600 1.00 0.00 C ATOM 179 CG GLU A 15 0.145 -0.747 1.968 1.00 0.00 C ATOM 180 CD GLU A 15 0.440 -1.742 3.080 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.442 -2.450 3.125 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.556 -1.791 4.009 1.00 0.00 O ATOM 0 H GLU A 15 1.271 -0.681 -0.710 1.00 0.00 H new ATOM 0 HA GLU A 15 0.161 1.647 0.539 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.206 -0.500 1.359 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.642 0.732 2.471 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.684 -0.108 2.272 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.180 -1.291 1.081 1.00 0.00 H new ATOM 190 N ALA A 16 3.312 2.027 -0.350 1.00 0.00 N ATOM 191 CA ALA A 16 4.285 3.116 -0.629 1.00 0.00 C ATOM 192 C ALA A 16 3.773 4.266 -1.548 1.00 0.00 C ATOM 193 O ALA A 16 3.989 5.430 -1.209 1.00 0.00 O ATOM 194 CB ALA A 16 5.562 2.481 -1.195 1.00 0.00 C ATOM 0 H ALA A 16 3.591 1.119 -0.722 1.00 0.00 H new ATOM 0 HA ALA A 16 4.471 3.619 0.320 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.293 3.261 -1.408 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.977 1.785 -0.466 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.325 1.945 -2.114 1.00 0.00 H new ATOM 200 N GLY A 17 3.055 3.959 -2.647 1.00 0.00 N ATOM 201 CA GLY A 17 2.258 4.975 -3.381 1.00 0.00 C ATOM 202 C GLY A 17 1.150 5.703 -2.590 1.00 0.00 C ATOM 203 O GLY A 17 1.045 6.928 -2.684 1.00 0.00 O ATOM 0 H GLY A 17 3.008 3.022 -3.048 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.944 5.726 -3.772 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.796 4.488 -4.240 1.00 0.00 H new ATOM 207 N CYS A 18 0.363 4.970 -1.787 1.00 0.00 N ATOM 208 CA CYS A 18 -0.584 5.573 -0.825 1.00 0.00 C ATOM 209 C CYS A 18 0.025 6.470 0.298 1.00 0.00 C ATOM 210 O CYS A 18 -0.551 7.519 0.587 1.00 0.00 O ATOM 211 CB CYS A 18 -1.456 4.443 -0.251 1.00 0.00 C ATOM 212 SG CYS A 18 -3.174 4.866 -0.534 1.00 0.00 S ATOM 0 H CYS A 18 0.362 3.950 -1.783 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.175 6.296 -1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.214 3.495 -0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.265 4.319 0.815 1.00 0.00 H new ATOM 217 N LYS A 19 1.172 6.100 0.891 1.00 0.00 N ATOM 218 CA LYS A 19 1.956 6.995 1.782 1.00 0.00 C ATOM 219 C LYS A 19 2.703 8.174 1.086 1.00 0.00 C ATOM 220 O LYS A 19 2.782 9.249 1.684 1.00 0.00 O ATOM 221 CB LYS A 19 2.908 6.073 2.578 1.00 0.00 C ATOM 222 CG LYS A 19 3.673 6.710 3.752 1.00 0.00 C ATOM 223 CD LYS A 19 2.739 7.205 4.866 1.00 0.00 C ATOM 224 CE LYS A 19 3.457 7.785 6.091 1.00 0.00 C ATOM 225 NZ LYS A 19 4.092 6.744 6.925 1.00 0.00 N ATOM 0 H LYS A 19 1.588 5.176 0.772 1.00 0.00 H new ATOM 0 HA LYS A 19 1.264 7.535 2.429 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.325 5.237 2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.638 5.657 1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.370 5.981 4.165 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.267 7.546 3.383 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.077 7.967 4.455 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.109 6.376 5.189 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.217 8.493 5.760 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.742 8.343 6.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.562 7.190 7.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.366 6.081 7.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.795 6.227 6.359 1.00 0.00 H new ATOM 238 N GLY A 20 3.199 8.007 -0.155 1.00 0.00 N ATOM 239 CA GLY A 20 3.603 9.148 -1.020 1.00 0.00 C ATOM 240 C GLY A 20 2.539 10.233 -1.306 1.00 0.00 C ATOM 241 O GLY A 20 2.841 11.422 -1.201 1.00 0.00 O ATOM 0 H GLY A 20 3.332 7.093 -0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.463 9.633 -0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.939 8.745 -1.975 1.00 0.00 H new ATOM 245 N LEU A 21 1.298 9.827 -1.605 1.00 0.00 N ATOM 246 CA LEU A 21 0.108 10.705 -1.475 1.00 0.00 C ATOM 247 C LEU A 21 -0.206 11.187 -0.006 1.00 0.00 C ATOM 248 O LEU A 21 -0.444 12.380 0.192 1.00 0.00 O ATOM 249 CB LEU A 21 -1.110 9.942 -2.062 1.00 0.00 C ATOM 250 CG LEU A 21 -1.109 9.713 -3.590 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.201 8.695 -3.960 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.358 11.019 -4.353 1.00 0.00 C ATOM 0 H LEU A 21 1.082 8.889 -1.942 1.00 0.00 H new ATOM 0 HA LEU A 21 0.323 11.622 -2.024 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.173 8.971 -1.572 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.015 10.490 -1.800 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.127 9.333 -3.872 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.199 8.535 -5.038 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.005 7.751 -3.452 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.174 9.077 -3.652 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.351 10.821 -5.425 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.326 11.429 -4.066 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.574 11.737 -4.111 1.00 0.00 H new ATOM 264 N GLY A 22 -0.203 10.280 0.983 1.00 0.00 N ATOM 265 CA GLY A 22 -0.234 10.637 2.418 1.00 0.00 C ATOM 266 C GLY A 22 -1.549 10.437 3.190 1.00 0.00 C ATOM 267 O GLY A 22 -1.816 11.233 4.091 1.00 0.00 O ATOM 0 H GLY A 22 -0.179 9.274 0.814 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.539 10.057 2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.047 11.686 2.506 1.00 0.00 H new ATOM 271 N LYS A 23 -2.341 9.392 2.875 1.00 0.00 N ATOM 272 CA LYS A 23 -3.709 9.243 3.439 1.00 0.00 C ATOM 273 C LYS A 23 -3.852 7.970 4.322 1.00 0.00 C ATOM 274 O LYS A 23 -3.834 8.118 5.546 1.00 0.00 O ATOM 275 CB LYS A 23 -4.788 9.379 2.334 1.00 0.00 C ATOM 276 CG LYS A 23 -4.754 10.717 1.562 1.00 0.00 C ATOM 277 CD LYS A 23 -4.008 10.660 0.221 1.00 0.00 C ATOM 278 CE LYS A 23 -4.909 10.538 -1.013 1.00 0.00 C ATOM 279 NZ LYS A 23 -5.540 11.818 -1.390 1.00 0.00 N ATOM 0 H LYS A 23 -2.066 8.643 2.240 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.882 10.070 4.127 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.666 8.562 1.623 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.772 9.262 2.789 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.778 11.043 1.380 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.286 11.473 2.192 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.400 11.559 0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.323 9.812 0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.320 10.168 -1.852 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.686 9.799 -0.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.137 11.677 -2.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.126 12.162 -0.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.802 12.519 -1.604 1.00 0.00 H new ATOM 292 N SER A 24 -4.014 6.746 3.768 1.00 0.00 N ATOM 293 CA SER A 24 -4.127 5.514 4.595 1.00 0.00 C ATOM 294 C SER A 24 -3.776 4.224 3.791 1.00 0.00 C ATOM 295 O SER A 24 -4.092 4.083 2.603 1.00 0.00 O ATOM 296 CB SER A 24 -5.513 5.390 5.281 1.00 0.00 C ATOM 297 OG SER A 24 -6.586 5.194 4.367 1.00 0.00 O ATOM 0 H SER A 24 -4.069 6.582 2.763 1.00 0.00 H new ATOM 0 HA SER A 24 -3.383 5.613 5.385 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.488 4.557 5.983 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.703 6.292 5.863 1.00 0.00 H new ATOM 0 HG SER A 24 -7.429 5.122 4.862 1.00 0.00 H new ATOM 303 N MET A 25 -3.112 3.297 4.488 1.00 0.00 N ATOM 304 CA MET A 25 -2.512 2.082 3.892 1.00 0.00 C ATOM 305 C MET A 25 -3.163 0.817 4.543 1.00 0.00 C ATOM 306 O MET A 25 -2.890 0.494 5.704 1.00 0.00 O ATOM 307 CB MET A 25 -0.999 2.102 4.238 1.00 0.00 C ATOM 308 CG MET A 25 -0.157 3.201 3.590 1.00 0.00 C ATOM 309 SD MET A 25 1.577 2.978 4.046 1.00 0.00 S ATOM 310 CE MET A 25 1.594 3.511 5.769 1.00 0.00 C ATOM 0 H MET A 25 -2.970 3.363 5.496 1.00 0.00 H new ATOM 0 HA MET A 25 -2.671 2.056 2.814 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.899 2.191 5.320 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.574 1.138 3.957 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.267 3.167 2.506 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.507 4.181 3.915 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.623 3.678 6.088 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.028 4.437 5.869 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.141 2.740 6.393 1.00 0.00 H new ATOM 320 N GLU A 26 -4.028 0.123 3.797 1.00 0.00 N ATOM 321 CA GLU A 26 -4.845 -0.987 4.362 1.00 0.00 C ATOM 322 C GLU A 26 -4.690 -2.293 3.515 1.00 0.00 C ATOM 323 O GLU A 26 -5.606 -2.693 2.786 1.00 0.00 O ATOM 324 CB GLU A 26 -6.323 -0.526 4.451 1.00 0.00 C ATOM 325 CG GLU A 26 -6.624 0.560 5.500 1.00 0.00 C ATOM 326 CD GLU A 26 -8.107 0.911 5.535 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.679 1.563 4.666 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.732 0.412 6.638 1.00 0.00 O ATOM 0 H GLU A 26 -4.189 0.299 2.805 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.490 -1.228 5.364 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.627 -0.154 3.473 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.943 -1.396 4.668 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.308 0.214 6.484 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.043 1.455 5.275 1.00 0.00 H new ATOM 336 N SER A 27 -3.536 -2.975 3.646 1.00 0.00 N ATOM 337 CA SER A 27 -3.313 -4.299 3.008 1.00 0.00 C ATOM 338 C SER A 27 -3.554 -5.519 3.930 1.00 0.00 C ATOM 339 O SER A 27 -3.426 -5.459 5.155 1.00 0.00 O ATOM 340 CB SER A 27 -1.964 -4.354 2.253 1.00 0.00 C ATOM 341 OG SER A 27 -0.855 -4.725 3.072 1.00 0.00 O ATOM 0 H SER A 27 -2.740 -2.636 4.187 1.00 0.00 H new ATOM 0 HA SER A 27 -4.101 -4.392 2.261 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.049 -5.064 1.430 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.766 -3.377 1.812 1.00 0.00 H new ATOM 0 HG SER A 27 -0.446 -5.542 2.718 1.00 0.00 H new ATOM 347 N CYS A 28 -3.938 -6.636 3.287 1.00 0.00 N ATOM 348 CA CYS A 28 -4.384 -7.885 3.960 1.00 0.00 C ATOM 349 C CYS A 28 -5.700 -7.841 4.803 1.00 0.00 C ATOM 350 O CYS A 28 -5.957 -8.743 5.602 1.00 0.00 O ATOM 351 CB CYS A 28 -3.196 -8.534 4.682 1.00 0.00 C ATOM 352 SG CYS A 28 -3.326 -10.327 4.643 1.00 0.00 S ATOM 0 H CYS A 28 -3.950 -6.705 2.269 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.722 -8.532 3.150 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.264 -8.222 4.211 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.161 -8.190 5.716 1.00 0.00 H new ATOM 357 N GLN A 29 -6.567 -6.852 4.541 1.00 0.00 N ATOM 358 CA GLN A 29 -7.887 -6.704 5.216 1.00 0.00 C ATOM 359 C GLN A 29 -8.899 -7.869 4.947 1.00 0.00 C ATOM 360 O GLN A 29 -9.547 -8.345 5.880 1.00 0.00 O ATOM 361 CB GLN A 29 -8.425 -5.308 4.804 1.00 0.00 C ATOM 362 CG GLN A 29 -9.574 -4.798 5.700 1.00 0.00 C ATOM 363 CD GLN A 29 -10.123 -3.443 5.268 1.00 0.00 C ATOM 364 OE1 GLN A 29 -9.411 -2.451 5.148 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.410 -3.334 5.042 1.00 0.00 N ATOM 0 H GLN A 29 -6.381 -6.123 3.853 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.757 -6.773 6.296 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.606 -4.589 4.834 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.773 -5.352 3.772 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.383 -5.529 5.692 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.219 -4.727 6.728 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.015 -4.149 5.137 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.806 -2.434 4.771 1.00 0.00 H new ATOM 374 N GLY A 30 -8.968 -8.339 3.695 1.00 0.00 N ATOM 375 CA GLY A 30 -9.454 -9.707 3.393 1.00 0.00 C ATOM 376 C GLY A 30 -8.828 -10.260 2.103 1.00 0.00 C ATOM 377 O GLY A 30 -9.537 -10.450 1.116 1.00 0.00 O ATOM 0 H GLY A 30 -8.696 -7.801 2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.217 -10.369 4.226 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.539 -9.694 3.294 1.00 0.00 H new ATOM 381 N ASP A 31 -7.488 -10.442 2.098 1.00 0.00 N ATOM 382 CA ASP A 31 -6.673 -10.570 0.846 1.00 0.00 C ATOM 383 C ASP A 31 -6.935 -9.402 -0.170 1.00 0.00 C ATOM 384 O ASP A 31 -7.622 -9.572 -1.179 1.00 0.00 O ATOM 385 CB ASP A 31 -6.797 -11.967 0.200 1.00 0.00 C ATOM 386 CG ASP A 31 -6.197 -13.099 1.016 1.00 0.00 C ATOM 387 OD1 ASP A 31 -6.858 -13.901 1.667 1.00 0.00 O ATOM 388 OD2 ASP A 31 -4.838 -13.126 0.941 1.00 0.00 O ATOM 0 H ASP A 31 -6.934 -10.505 2.952 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.631 -10.471 1.150 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.852 -12.181 0.028 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.313 -11.945 -0.776 1.00 0.00 H new ATOM 394 N THR A 32 -6.506 -8.182 0.182 1.00 0.00 N ATOM 395 CA THR A 32 -6.986 -6.926 -0.470 1.00 0.00 C ATOM 396 C THR A 32 -6.072 -5.760 0.014 1.00 0.00 C ATOM 397 O THR A 32 -5.906 -5.569 1.222 1.00 0.00 O ATOM 398 CB THR A 32 -8.485 -6.644 -0.125 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.326 -7.676 -0.631 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.046 -5.363 -0.729 1.00 0.00 C ATOM 0 H THR A 32 -5.821 -8.024 0.921 1.00 0.00 H new ATOM 0 HA THR A 32 -6.929 -7.025 -1.554 1.00 0.00 H new ATOM 0 HB THR A 32 -8.485 -6.572 0.963 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.804 -8.268 -1.211 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.090 -5.250 -0.437 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.473 -4.509 -0.367 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.977 -5.412 -1.816 1.00 0.00 H new ATOM 408 N CYS A 33 -5.545 -4.966 -0.932 1.00 0.00 N ATOM 409 CA CYS A 33 -4.915 -3.664 -0.611 1.00 0.00 C ATOM 410 C CYS A 33 -5.882 -2.506 -0.932 1.00 0.00 C ATOM 411 O CYS A 33 -6.040 -2.108 -2.088 1.00 0.00 O ATOM 412 CB CYS A 33 -3.559 -3.544 -1.319 1.00 0.00 C ATOM 413 SG CYS A 33 -2.758 -2.006 -0.813 1.00 0.00 S ATOM 0 H CYS A 33 -5.540 -5.198 -1.925 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.712 -3.604 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.928 -4.396 -1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.697 -3.557 -2.400 1.00 0.00 H new ATOM 418 N LYS A 34 -6.515 -1.974 0.118 1.00 0.00 N ATOM 419 CA LYS A 34 -7.283 -0.712 0.045 1.00 0.00 C ATOM 420 C LYS A 34 -6.329 0.510 0.197 1.00 0.00 C ATOM 421 O LYS A 34 -5.894 0.861 1.299 1.00 0.00 O ATOM 422 CB LYS A 34 -8.385 -0.717 1.138 1.00 0.00 C ATOM 423 CG LYS A 34 -9.675 -1.425 0.684 1.00 0.00 C ATOM 424 CD LYS A 34 -10.747 -1.414 1.784 1.00 0.00 C ATOM 425 CE LYS A 34 -12.057 -2.109 1.380 1.00 0.00 C ATOM 426 NZ LYS A 34 -11.912 -3.580 1.300 1.00 0.00 N ATOM 0 H LYS A 34 -6.514 -2.400 1.045 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.765 -0.630 -0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -8.001 -1.209 2.032 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.619 0.311 1.416 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.064 -0.935 -0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.447 -2.455 0.408 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.347 -1.902 2.673 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.964 -0.381 2.057 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.835 -1.862 2.103 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.386 -1.726 0.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.844 -4.027 1.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.514 -3.840 0.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.276 -3.908 2.055 1.00 0.00 H new ATOM 439 N CYS A 35 -6.022 1.154 -0.935 1.00 0.00 N ATOM 440 CA CYS A 35 -5.324 2.454 -0.940 1.00 0.00 C ATOM 441 C CYS A 35 -6.341 3.623 -0.998 1.00 0.00 C ATOM 442 O CYS A 35 -7.074 3.780 -1.980 1.00 0.00 O ATOM 443 CB CYS A 35 -4.363 2.482 -2.145 1.00 0.00 C ATOM 444 SG CYS A 35 -3.675 4.143 -2.332 1.00 0.00 S ATOM 0 H CYS A 35 -6.245 0.798 -1.865 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.753 2.577 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.560 1.759 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.893 2.192 -3.053 1.00 0.00 H new ATOM 449 N LYS A 36 -6.334 4.480 0.030 1.00 0.00 N ATOM 450 CA LYS A 36 -7.060 5.782 -0.004 1.00 0.00 C ATOM 451 C LYS A 36 -6.319 6.802 -0.913 1.00 0.00 C ATOM 452 O LYS A 36 -5.234 7.278 -0.569 1.00 0.00 O ATOM 453 CB LYS A 36 -7.176 6.185 1.476 1.00 0.00 C ATOM 454 CG LYS A 36 -7.924 7.478 1.816 1.00 0.00 C ATOM 455 CD LYS A 36 -9.439 7.405 1.588 1.00 0.00 C ATOM 456 CE LYS A 36 -10.172 8.597 2.218 1.00 0.00 C ATOM 457 NZ LYS A 36 -11.609 8.515 1.893 1.00 0.00 N ATOM 0 H LYS A 36 -5.836 4.306 0.903 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.053 5.732 -0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.665 5.368 2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.167 6.268 1.879 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.736 7.730 2.860 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.516 8.290 1.214 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.644 7.378 0.518 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.825 6.477 2.010 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.031 8.595 3.299 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.756 9.533 1.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.125 9.252 2.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.742 8.656 0.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.973 7.579 2.164 1.00 0.00 H new ATOM 470 N ALA A 37 -6.891 7.072 -2.097 1.00 0.00 N ATOM 471 CA ALA A 37 -6.189 7.776 -3.190 1.00 0.00 C ATOM 472 C ALA A 37 -6.958 9.037 -3.612 1.00 0.00 C ATOM 473 O ALA A 37 -8.066 9.035 -4.154 1.00 0.00 O ATOM 474 CB ALA A 37 -6.040 6.789 -4.354 1.00 0.00 C ATOM 0 H ALA A 37 -7.850 6.811 -2.326 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.205 8.111 -2.861 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.524 7.277 -5.181 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.463 5.924 -4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.027 6.463 -4.683 1.00 0.00 H new TER 480 ALA A 37