USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 223 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 Single : A 6 SER OG : rot 2:sc= 0.321 USER MOD Single : A 15 ASN : amide:sc= -0.742 X(o=-0.74,f=-0.6) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 2 1.985 16.057 7.352 1.00 0.00 N ATOM 2 CA GLU A 2 1.725 14.833 8.112 1.00 0.00 C ATOM 3 C GLU A 2 0.872 13.860 7.304 1.00 0.00 C ATOM 4 O GLU A 2 -0.167 14.243 6.755 1.00 0.00 O ATOM 5 CB GLU A 2 1.023 15.161 9.439 1.00 0.00 C ATOM 6 CG GLU A 2 1.935 15.784 10.493 1.00 0.00 C ATOM 7 CD GLU A 2 2.173 17.268 10.270 1.00 0.00 C ATOM 8 OE1 GLU A 2 1.295 18.074 10.644 1.00 0.00 O ATOM 9 OE2 GLU A 2 3.239 17.622 9.724 1.00 0.00 O ATOM 0 HA GLU A 2 2.685 14.362 8.324 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.197 15.844 9.241 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.591 14.246 9.844 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.495 15.636 11.479 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.893 15.264 10.490 1.00 0.00 H new ATOM 16 N GLY A 3 1.324 12.604 7.238 1.00 0.00 N ATOM 17 CA GLY A 3 0.605 11.575 6.499 1.00 0.00 C ATOM 18 C GLY A 3 1.510 10.789 5.570 1.00 0.00 C ATOM 19 O GLY A 3 1.768 11.218 4.441 1.00 0.00 O ATOM 0 H GLY A 3 2.181 12.281 7.687 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.130 10.891 7.203 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.192 12.039 5.918 1.00 0.00 H new ATOM 23 N GLU A 4 1.989 9.635 6.052 1.00 0.00 N ATOM 24 CA GLU A 4 2.874 8.763 5.278 1.00 0.00 C ATOM 25 C GLU A 4 2.585 7.296 5.586 1.00 0.00 C ATOM 26 O GLU A 4 3.125 6.718 6.536 1.00 0.00 O ATOM 27 CB GLU A 4 4.348 9.096 5.541 1.00 0.00 C ATOM 28 CG GLU A 4 4.855 10.242 4.687 1.00 0.00 C ATOM 29 CD GLU A 4 6.283 10.633 5.016 1.00 0.00 C ATOM 30 OE1 GLU A 4 7.211 10.067 4.400 1.00 0.00 O ATOM 31 OE2 GLU A 4 6.473 11.505 5.890 1.00 0.00 O ATOM 0 H GLU A 4 1.774 9.283 6.985 1.00 0.00 H new ATOM 0 HA GLU A 4 2.678 8.937 4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.476 9.349 6.593 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.955 8.211 5.350 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.793 9.961 3.636 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.206 11.107 4.824 1.00 0.00 H new ATOM 38 N CYS A 5 1.684 6.723 4.770 1.00 0.00 N ATOM 39 CA CYS A 5 1.232 5.307 4.855 1.00 0.00 C ATOM 40 C CYS A 5 0.782 4.884 6.258 1.00 0.00 C ATOM 41 O CYS A 5 0.894 5.645 7.223 1.00 0.00 O ATOM 42 CB CYS A 5 2.302 4.329 4.324 1.00 0.00 C ATOM 43 SG CYS A 5 3.918 4.395 5.174 1.00 0.00 S ATOM 0 H CYS A 5 1.234 7.236 4.012 1.00 0.00 H new ATOM 0 HA CYS A 5 0.353 5.255 4.212 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.912 3.314 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.460 4.531 3.264 1.00 0.00 H new ATOM 48 N SER A 6 0.248 3.655 6.343 1.00 0.00 N ATOM 49 CA SER A 6 -0.229 3.089 7.604 1.00 0.00 C ATOM 50 C SER A 6 -0.229 1.558 7.549 1.00 0.00 C ATOM 51 O SER A 6 -0.287 0.997 6.450 1.00 0.00 O ATOM 52 CB SER A 6 -1.648 3.578 7.918 1.00 0.00 C ATOM 53 OG SER A 6 -1.672 4.980 8.124 1.00 0.00 O ATOM 0 H SER A 6 0.137 3.033 5.542 1.00 0.00 H new ATOM 0 HA SER A 6 0.450 3.421 8.390 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.316 3.317 7.097 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.022 3.070 8.807 1.00 0.00 H new ATOM 0 HG SER A 6 -0.774 5.346 7.985 1.00 0.00 H new ATOM 59 N PRO A 7 -0.157 0.834 8.721 1.00 0.00 N ATOM 60 CA PRO A 7 -0.202 -0.641 8.726 1.00 0.00 C ATOM 61 C PRO A 7 -1.518 -1.116 8.122 1.00 0.00 C ATOM 62 O PRO A 7 -2.572 -1.106 8.771 1.00 0.00 O ATOM 63 CB PRO A 7 -0.096 -1.026 10.202 1.00 0.00 C ATOM 64 CG PRO A 7 0.454 0.179 10.886 1.00 0.00 C ATOM 65 CD PRO A 7 -0.030 1.367 10.099 1.00 0.00 C ATOM 0 HA PRO A 7 0.594 -1.096 8.136 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.070 -1.298 10.608 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.558 -1.888 10.337 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.111 0.231 11.919 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.543 0.148 10.913 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.983 1.738 10.476 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.676 2.196 10.146 1.00 0.00 H new ATOM 73 N LEU A 8 -1.436 -1.511 6.846 1.00 0.00 N ATOM 74 CA LEU A 8 -2.600 -1.916 6.043 1.00 0.00 C ATOM 75 C LEU A 8 -3.582 -0.749 5.947 1.00 0.00 C ATOM 76 O LEU A 8 -4.459 -0.568 6.803 1.00 0.00 O ATOM 77 CB LEU A 8 -3.279 -3.184 6.586 1.00 0.00 C ATOM 78 CG LEU A 8 -3.229 -4.385 5.642 1.00 0.00 C ATOM 79 CD1 LEU A 8 -1.861 -5.054 5.692 1.00 0.00 C ATOM 80 CD2 LEU A 8 -4.332 -5.365 5.989 1.00 0.00 C ATOM 0 H LEU A 8 -0.554 -1.560 6.336 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.250 -2.172 5.043 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.805 -3.459 7.528 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.321 -2.956 6.808 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.388 -4.037 4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.848 -5.906 5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.095 -4.339 5.392 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.660 -5.396 6.707 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.288 -6.217 5.311 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.202 -5.710 7.015 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.300 -4.873 5.891 1.00 0.00 H new ATOM 92 N GLY A 9 -3.395 0.046 4.899 1.00 0.00 N ATOM 93 CA GLY A 9 -4.214 1.231 4.692 1.00 0.00 C ATOM 94 C GLY A 9 -3.966 1.906 3.357 1.00 0.00 C ATOM 95 O GLY A 9 -4.774 1.752 2.437 1.00 0.00 O ATOM 0 H GLY A 9 -2.686 -0.109 4.183 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.266 0.954 4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.019 1.944 5.493 1.00 0.00 H new ATOM 99 N GLU A 10 -2.849 2.659 3.237 1.00 0.00 N ATOM 100 CA GLU A 10 -2.539 3.360 1.981 1.00 0.00 C ATOM 101 C GLU A 10 -1.976 2.400 0.914 1.00 0.00 C ATOM 102 O GLU A 10 -1.326 1.417 1.272 1.00 0.00 O ATOM 103 CB GLU A 10 -1.541 4.493 2.232 1.00 0.00 C ATOM 104 CG GLU A 10 -2.156 5.746 2.853 1.00 0.00 C ATOM 105 CD GLU A 10 -2.426 5.611 4.342 1.00 0.00 C ATOM 106 OE1 GLU A 10 -3.410 4.935 4.709 1.00 0.00 O ATOM 107 OE2 GLU A 10 -1.656 6.187 5.139 1.00 0.00 O ATOM 0 H GLU A 10 -2.163 2.792 3.980 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.473 3.776 1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.751 4.127 2.888 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.071 4.763 1.287 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.487 6.590 2.688 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.091 5.975 2.341 1.00 0.00 H new ATOM 114 N PRO A 11 -2.219 2.659 -0.416 1.00 0.00 N ATOM 115 CA PRO A 11 -1.710 1.797 -1.503 1.00 0.00 C ATOM 116 C PRO A 11 -0.223 2.037 -1.792 1.00 0.00 C ATOM 117 O PRO A 11 0.356 3.003 -1.294 1.00 0.00 O ATOM 118 CB PRO A 11 -2.562 2.199 -2.728 1.00 0.00 C ATOM 119 CG PRO A 11 -3.578 3.175 -2.227 1.00 0.00 C ATOM 120 CD PRO A 11 -3.006 3.778 -0.978 1.00 0.00 C ATOM 0 HA PRO A 11 -1.788 0.741 -1.244 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.941 2.647 -3.504 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.044 1.327 -3.170 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.779 3.944 -2.973 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.525 2.677 -2.019 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.382 4.645 -1.195 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.786 4.110 -0.293 1.00 0.00 H new ATOM 128 N CYS A 12 0.378 1.158 -2.608 1.00 0.00 N ATOM 129 CA CYS A 12 1.800 1.265 -2.966 1.00 0.00 C ATOM 130 C CYS A 12 2.022 2.192 -4.166 1.00 0.00 C ATOM 131 O CYS A 12 3.139 2.672 -4.383 1.00 0.00 O ATOM 132 CB CYS A 12 2.378 -0.119 -3.268 1.00 0.00 C ATOM 133 SG CYS A 12 2.628 -1.156 -1.793 1.00 0.00 S ATOM 0 H CYS A 12 -0.100 0.364 -3.033 1.00 0.00 H new ATOM 0 HA CYS A 12 2.317 1.698 -2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.710 -0.638 -3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.332 0.001 -3.781 1.00 0.00 H new ATOM 138 N ALA A 13 0.955 2.434 -4.938 1.00 0.00 N ATOM 139 CA ALA A 13 1.022 3.302 -6.112 1.00 0.00 C ATOM 140 C ALA A 13 0.566 4.721 -5.771 1.00 0.00 C ATOM 141 O ALA A 13 -0.573 4.931 -5.340 1.00 0.00 O ATOM 142 CB ALA A 13 0.181 2.724 -7.242 1.00 0.00 C ATOM 0 H ALA A 13 0.032 2.036 -4.766 1.00 0.00 H new ATOM 0 HA ALA A 13 2.060 3.355 -6.441 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.239 3.380 -8.111 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.558 1.736 -7.507 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.857 2.642 -6.918 1.00 0.00 H new ATOM 148 N GLY A 14 1.473 5.684 -5.961 1.00 0.00 N ATOM 149 CA GLY A 14 1.172 7.079 -5.674 1.00 0.00 C ATOM 150 C GLY A 14 2.406 7.875 -5.299 1.00 0.00 C ATOM 151 O GLY A 14 2.730 8.859 -5.966 1.00 0.00 O ATOM 0 H GLY A 14 2.417 5.518 -6.311 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.703 7.533 -6.547 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.449 7.131 -4.860 1.00 0.00 H new ATOM 155 N ASN A 15 3.095 7.424 -4.227 1.00 0.00 N ATOM 156 CA ASN A 15 4.333 8.048 -3.675 1.00 0.00 C ATOM 157 C ASN A 15 4.222 9.584 -3.482 1.00 0.00 C ATOM 158 O ASN A 15 3.874 10.299 -4.424 1.00 0.00 O ATOM 159 CB ASN A 15 5.593 7.682 -4.504 1.00 0.00 C ATOM 160 CG ASN A 15 5.560 8.154 -5.953 1.00 0.00 C ATOM 161 OD1 ASN A 15 5.975 9.271 -6.264 1.00 0.00 O ATOM 162 ND2 ASN A 15 5.069 7.300 -6.844 1.00 0.00 N ATOM 0 H ASN A 15 2.805 6.597 -3.705 1.00 0.00 H new ATOM 0 HA ASN A 15 4.447 7.619 -2.679 1.00 0.00 H new ATOM 0 HB2 ASN A 15 6.469 8.110 -4.016 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.718 6.599 -4.491 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.025 7.560 -7.829 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.736 6.384 -6.543 1.00 0.00 H new ATOM 169 N PRO A 16 4.539 10.125 -2.261 1.00 0.00 N ATOM 170 CA PRO A 16 4.999 9.355 -1.075 1.00 0.00 C ATOM 171 C PRO A 16 3.863 8.615 -0.342 1.00 0.00 C ATOM 172 O PRO A 16 4.018 8.221 0.821 1.00 0.00 O ATOM 173 CB PRO A 16 5.609 10.440 -0.158 1.00 0.00 C ATOM 174 CG PRO A 16 5.593 11.708 -0.950 1.00 0.00 C ATOM 175 CD PRO A 16 4.485 11.560 -1.945 1.00 0.00 C ATOM 0 HA PRO A 16 5.694 8.567 -1.364 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.030 10.546 0.759 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.625 10.176 0.135 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.424 12.569 -0.304 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.548 11.867 -1.451 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.521 11.848 -1.526 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.646 12.178 -2.829 1.00 0.00 H new ATOM 183 N TRP A 17 2.734 8.412 -1.035 1.00 0.00 N ATOM 184 CA TRP A 17 1.572 7.728 -0.461 1.00 0.00 C ATOM 185 C TRP A 17 1.642 6.216 -0.726 1.00 0.00 C ATOM 186 O TRP A 17 0.774 5.635 -1.391 1.00 0.00 O ATOM 187 CB TRP A 17 0.272 8.330 -1.022 1.00 0.00 C ATOM 188 CG TRP A 17 0.018 9.744 -0.574 1.00 0.00 C ATOM 189 CD1 TRP A 17 0.592 10.875 -1.081 1.00 0.00 C ATOM 190 CD2 TRP A 17 -0.874 10.178 0.466 1.00 0.00 C ATOM 191 NE1 TRP A 17 0.116 11.982 -0.422 1.00 0.00 N ATOM 192 CE2 TRP A 17 -0.784 11.582 0.530 1.00 0.00 C ATOM 193 CE3 TRP A 17 -1.741 9.519 1.348 1.00 0.00 C ATOM 194 CZ2 TRP A 17 -1.525 12.336 1.438 1.00 0.00 C ATOM 195 CZ3 TRP A 17 -2.474 10.271 2.248 1.00 0.00 C ATOM 196 CH2 TRP A 17 -2.362 11.666 2.286 1.00 0.00 C ATOM 0 H TRP A 17 2.603 8.715 -2.000 1.00 0.00 H new ATOM 0 HA TRP A 17 1.580 7.874 0.619 1.00 0.00 H new ATOM 0 HB2 TRP A 17 0.311 8.305 -2.111 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -0.568 7.705 -0.718 1.00 0.00 H new ATOM 0 HD1 TRP A 17 1.315 10.896 -1.883 1.00 0.00 H new ATOM 0 HE1 TRP A 17 0.389 12.947 -0.611 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -1.835 8.443 1.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -1.441 13.412 1.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.144 9.774 2.933 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.949 12.224 3.000 1.00 0.00 H new ATOM 207 N GLY A 18 2.699 5.594 -0.195 1.00 0.00 N ATOM 208 CA GLY A 18 2.904 4.162 -0.357 1.00 0.00 C ATOM 209 C GLY A 18 2.431 3.365 0.839 1.00 0.00 C ATOM 210 O GLY A 18 1.465 3.750 1.503 1.00 0.00 O ATOM 0 H GLY A 18 3.422 6.064 0.349 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.375 3.822 -1.247 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.964 3.967 -0.522 1.00 0.00 H new ATOM 214 N CYS A 19 3.105 2.241 1.088 1.00 0.00 N ATOM 215 CA CYS A 19 2.789 1.370 2.212 1.00 0.00 C ATOM 216 C CYS A 19 3.955 1.335 3.189 1.00 0.00 C ATOM 217 O CYS A 19 5.113 1.218 2.778 1.00 0.00 O ATOM 218 CB CYS A 19 2.491 -0.050 1.727 1.00 0.00 C ATOM 219 SG CYS A 19 0.934 -0.230 0.801 1.00 0.00 S ATOM 0 H CYS A 19 3.883 1.913 0.515 1.00 0.00 H new ATOM 0 HA CYS A 19 1.905 1.766 2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.314 -0.383 1.095 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.463 -0.715 2.590 1.00 0.00 H new ATOM 224 N CYS A 20 3.636 1.438 4.481 1.00 0.00 N ATOM 225 CA CYS A 20 4.644 1.413 5.552 1.00 0.00 C ATOM 226 C CYS A 20 5.309 0.023 5.679 1.00 0.00 C ATOM 227 O CYS A 20 4.722 -0.969 5.234 1.00 0.00 O ATOM 228 CB CYS A 20 3.992 1.819 6.876 1.00 0.00 C ATOM 229 SG CYS A 20 3.567 3.594 7.014 1.00 0.00 S ATOM 0 H CYS A 20 2.678 1.541 4.817 1.00 0.00 H new ATOM 0 HA CYS A 20 5.430 2.125 5.299 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.084 1.231 7.012 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.666 1.557 7.691 1.00 0.00 H new ATOM 234 N PRO A 21 6.548 -0.081 6.280 1.00 0.00 N ATOM 235 CA PRO A 21 7.272 -1.372 6.436 1.00 0.00 C ATOM 236 C PRO A 21 6.431 -2.494 7.054 1.00 0.00 C ATOM 237 O PRO A 21 5.683 -2.266 8.011 1.00 0.00 O ATOM 238 CB PRO A 21 8.433 -1.017 7.366 1.00 0.00 C ATOM 239 CG PRO A 21 8.698 0.419 7.098 1.00 0.00 C ATOM 240 CD PRO A 21 7.354 1.042 6.839 1.00 0.00 C ATOM 0 HA PRO A 21 7.568 -1.766 5.464 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.170 -1.184 8.411 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.311 -1.628 7.157 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.191 0.891 7.948 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.358 0.541 6.239 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.912 1.436 7.754 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.426 1.872 6.137 1.00 0.00 H new ATOM 248 N GLY A 22 6.572 -3.699 6.489 1.00 0.00 N ATOM 249 CA GLY A 22 5.828 -4.862 6.962 1.00 0.00 C ATOM 250 C GLY A 22 4.542 -5.099 6.180 1.00 0.00 C ATOM 251 O GLY A 22 3.709 -5.915 6.584 1.00 0.00 O ATOM 0 H GLY A 22 7.195 -3.889 5.704 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.461 -5.747 6.889 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.587 -4.729 8.017 1.00 0.00 H new ATOM 255 N CYS A 23 4.395 -4.386 5.057 1.00 0.00 N ATOM 256 CA CYS A 23 3.211 -4.493 4.204 1.00 0.00 C ATOM 257 C CYS A 23 3.596 -4.839 2.765 1.00 0.00 C ATOM 258 O CYS A 23 4.699 -4.513 2.315 1.00 0.00 O ATOM 259 CB CYS A 23 2.450 -3.166 4.214 1.00 0.00 C ATOM 260 SG CYS A 23 2.177 -2.465 5.874 1.00 0.00 S ATOM 0 H CYS A 23 5.091 -3.722 4.717 1.00 0.00 H new ATOM 0 HA CYS A 23 2.581 -5.291 4.597 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.000 -2.442 3.613 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.484 -3.312 3.731 1.00 0.00 H new ATOM 265 N ILE A 24 2.675 -5.501 2.054 1.00 0.00 N ATOM 266 CA ILE A 24 2.887 -5.887 0.654 1.00 0.00 C ATOM 267 C ILE A 24 1.703 -5.445 -0.216 1.00 0.00 C ATOM 268 O ILE A 24 0.614 -5.180 0.302 1.00 0.00 O ATOM 269 CB ILE A 24 3.128 -7.419 0.488 1.00 0.00 C ATOM 270 CG1 ILE A 24 2.110 -8.254 1.286 1.00 0.00 C ATOM 271 CG2 ILE A 24 4.547 -7.778 0.906 1.00 0.00 C ATOM 272 CD1 ILE A 24 0.928 -8.720 0.463 1.00 0.00 C ATOM 0 H ILE A 24 1.769 -5.782 2.429 1.00 0.00 H new ATOM 0 HA ILE A 24 3.790 -5.376 0.321 1.00 0.00 H new ATOM 0 HB ILE A 24 2.991 -7.658 -0.567 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.616 -9.124 1.705 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.746 -7.662 2.126 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.702 -8.850 0.785 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.258 -7.236 0.282 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.699 -7.505 1.950 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.254 -9.302 1.092 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.398 -7.855 0.066 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.280 -9.340 -0.362 1.00 0.00 H new ATOM 284 N CYS A 25 1.926 -5.366 -1.531 1.00 0.00 N ATOM 285 CA CYS A 25 0.881 -4.951 -2.470 1.00 0.00 C ATOM 286 C CYS A 25 0.787 -5.901 -3.658 1.00 0.00 C ATOM 287 O CYS A 25 1.790 -6.486 -4.079 1.00 0.00 O ATOM 288 CB CYS A 25 1.140 -3.525 -2.962 1.00 0.00 C ATOM 289 SG CYS A 25 0.923 -2.251 -1.679 1.00 0.00 S ATOM 0 H CYS A 25 2.821 -5.584 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.070 -4.980 -1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.156 -3.465 -3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.467 -3.309 -3.792 1.00 0.00 H new ATOM 294 N ILE A 26 -0.433 -6.043 -4.186 1.00 0.00 N ATOM 295 CA ILE A 26 -0.702 -6.911 -5.330 1.00 0.00 C ATOM 296 C ILE A 26 -0.702 -6.120 -6.640 1.00 0.00 C ATOM 297 O ILE A 26 0.171 -6.312 -7.490 1.00 0.00 O ATOM 298 CB ILE A 26 -2.048 -7.677 -5.177 1.00 0.00 C ATOM 299 CG1 ILE A 26 -3.137 -6.828 -4.487 1.00 0.00 C ATOM 300 CG2 ILE A 26 -1.820 -8.961 -4.407 1.00 0.00 C ATOM 301 CD1 ILE A 26 -4.504 -6.952 -5.128 1.00 0.00 C ATOM 0 H ILE A 26 -1.258 -5.559 -3.831 1.00 0.00 H new ATOM 0 HA ILE A 26 0.104 -7.644 -5.360 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.411 -7.904 -6.179 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.208 -7.125 -3.441 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.833 -5.781 -4.501 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.765 -9.495 -4.302 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.108 -9.586 -4.945 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.423 -8.727 -3.419 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.217 -6.328 -4.589 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.450 -6.627 -6.167 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.831 -7.991 -5.090 1.00 0.00 H new ATOM 313 N TRP A 27 -1.699 -5.230 -6.784 1.00 0.00 N ATOM 314 CA TRP A 27 -1.870 -4.363 -7.976 1.00 0.00 C ATOM 315 C TRP A 27 -2.147 -5.188 -9.249 1.00 0.00 C ATOM 316 O TRP A 27 -1.848 -4.759 -10.370 1.00 0.00 O ATOM 317 CB TRP A 27 -0.648 -3.417 -8.153 1.00 0.00 C ATOM 318 CG TRP A 27 -0.816 -2.302 -9.171 1.00 0.00 C ATOM 319 CD1 TRP A 27 -1.982 -1.695 -9.570 1.00 0.00 C ATOM 320 CD2 TRP A 27 0.235 -1.658 -9.913 1.00 0.00 C ATOM 321 NE1 TRP A 27 -1.716 -0.727 -10.507 1.00 0.00 N ATOM 322 CE2 TRP A 27 -0.367 -0.683 -10.734 1.00 0.00 C ATOM 323 CE3 TRP A 27 1.627 -1.809 -9.965 1.00 0.00 C ATOM 324 CZ2 TRP A 27 0.372 0.130 -11.590 1.00 0.00 C ATOM 325 CZ3 TRP A 27 2.357 -1.001 -10.816 1.00 0.00 C ATOM 326 CH2 TRP A 27 1.728 -0.042 -11.617 1.00 0.00 C ATOM 0 H TRP A 27 -2.417 -5.087 -6.074 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.749 -3.740 -7.810 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -0.417 -2.969 -7.187 1.00 0.00 H new ATOM 0 HB3 TRP A 27 0.214 -4.019 -8.440 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -2.966 -1.943 -9.200 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.412 -0.136 -10.961 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.122 -2.546 -9.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -0.110 0.871 -12.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.430 -1.112 -10.863 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.326 0.576 -12.271 1.00 0.00 H new ATOM 337 N GLN A 28 -2.747 -6.368 -9.058 1.00 0.00 N ATOM 338 CA GLN A 28 -3.100 -7.250 -10.173 1.00 0.00 C ATOM 339 C GLN A 28 -4.533 -6.970 -10.636 1.00 0.00 C ATOM 340 O GLN A 28 -5.119 -7.727 -11.419 1.00 0.00 O ATOM 341 CB GLN A 28 -2.930 -8.723 -9.775 1.00 0.00 C ATOM 342 CG GLN A 28 -1.479 -9.168 -9.667 1.00 0.00 C ATOM 343 CD GLN A 28 -1.343 -10.625 -9.271 1.00 0.00 C ATOM 344 OE1 GLN A 28 -1.298 -11.511 -10.124 1.00 0.00 O ATOM 345 NE2 GLN A 28 -1.279 -10.881 -7.970 1.00 0.00 N ATOM 0 H GLN A 28 -2.998 -6.734 -8.140 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.424 -7.048 -11.004 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.423 -8.890 -8.817 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.438 -9.349 -10.509 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.982 -9.008 -10.624 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -0.966 -8.547 -8.933 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.320 -10.116 -7.297 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.189 -11.843 -7.643 1.00 0.00 H new ATOM 354 N LEU A 29 -5.067 -5.846 -10.145 1.00 0.00 N ATOM 355 CA LEU A 29 -6.428 -5.390 -10.461 1.00 0.00 C ATOM 356 C LEU A 29 -6.601 -3.897 -10.162 1.00 0.00 C ATOM 357 O LEU A 29 -7.154 -3.162 -10.986 1.00 0.00 O ATOM 358 CB LEU A 29 -7.507 -6.210 -9.707 1.00 0.00 C ATOM 359 CG LEU A 29 -7.297 -6.393 -8.193 1.00 0.00 C ATOM 360 CD1 LEU A 29 -8.637 -6.448 -7.474 1.00 0.00 C ATOM 361 CD2 LEU A 29 -6.495 -7.656 -7.911 1.00 0.00 C ATOM 0 H LEU A 29 -4.565 -5.222 -9.513 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.568 -5.551 -11.530 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -8.472 -5.728 -9.862 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.567 -7.197 -10.165 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.735 -5.537 -7.820 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.471 -6.578 -6.405 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -9.181 -5.519 -7.647 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -9.220 -7.286 -7.855 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.358 -7.767 -6.835 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.031 -8.522 -8.300 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.521 -7.585 -8.396 1.00 0.00 H new ATOM 373 N THR A 30 -6.128 -3.457 -8.986 1.00 0.00 N ATOM 374 CA THR A 30 -6.252 -2.061 -8.578 1.00 0.00 C ATOM 375 C THR A 30 -4.972 -1.489 -7.961 1.00 0.00 C ATOM 376 O THR A 30 -4.420 -0.527 -8.496 1.00 0.00 O ATOM 377 CB THR A 30 -7.414 -1.880 -7.580 1.00 0.00 C ATOM 378 OG1 THR A 30 -7.621 -3.080 -6.822 1.00 0.00 O ATOM 379 CG2 THR A 30 -8.697 -1.498 -8.300 1.00 0.00 C ATOM 0 H THR A 30 -5.657 -4.053 -8.305 1.00 0.00 H new ATOM 0 HA THR A 30 -6.451 -1.507 -9.495 1.00 0.00 H new ATOM 0 HB THR A 30 -7.144 -1.073 -6.899 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.361 -2.946 -6.193 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.500 -1.377 -7.573 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.548 -0.561 -8.836 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.964 -2.282 -9.008 1.00 0.00 H new ATOM 387 N ASP A 31 -4.530 -2.085 -6.827 1.00 0.00 N ATOM 388 CA ASP A 31 -3.325 -1.675 -6.046 1.00 0.00 C ATOM 389 C ASP A 31 -3.693 -1.601 -4.556 1.00 0.00 C ATOM 390 O ASP A 31 -3.583 -0.546 -3.916 1.00 0.00 O ATOM 391 CB ASP A 31 -2.706 -0.328 -6.506 1.00 0.00 C ATOM 392 CG ASP A 31 -1.258 -0.161 -6.072 1.00 0.00 C ATOM 393 OD1 ASP A 31 -0.357 -0.409 -6.900 1.00 0.00 O ATOM 394 OD2 ASP A 31 -1.029 0.218 -4.904 1.00 0.00 O ATOM 0 H ASP A 31 -5.010 -2.885 -6.415 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.561 -2.432 -6.223 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.764 -0.260 -7.592 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.298 0.494 -6.103 1.00 0.00 H new ATOM 399 N ARG A 32 -4.142 -2.739 -4.016 1.00 0.00 N ATOM 400 CA ARG A 32 -4.532 -2.832 -2.605 1.00 0.00 C ATOM 401 C ARG A 32 -3.354 -3.277 -1.740 1.00 0.00 C ATOM 402 O ARG A 32 -2.574 -4.143 -2.145 1.00 0.00 O ATOM 403 CB ARG A 32 -5.703 -3.806 -2.430 1.00 0.00 C ATOM 404 CG ARG A 32 -7.033 -3.268 -2.938 1.00 0.00 C ATOM 405 CD ARG A 32 -8.161 -4.259 -2.706 1.00 0.00 C ATOM 406 NE ARG A 32 -9.451 -3.745 -3.180 1.00 0.00 N ATOM 407 CZ ARG A 32 -10.632 -4.353 -2.992 1.00 0.00 C ATOM 408 NH1 ARG A 32 -10.715 -5.510 -2.336 1.00 0.00 N ATOM 409 NH2 ARG A 32 -11.738 -3.796 -3.466 1.00 0.00 N ATOM 0 H ARG A 32 -4.244 -3.610 -4.536 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.846 -1.840 -2.281 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.473 -4.733 -2.955 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.802 -4.054 -1.373 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.263 -2.329 -2.434 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.954 -3.047 -4.003 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.933 -5.194 -3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.230 -4.487 -1.642 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.450 -2.861 -3.689 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.871 -5.949 -1.967 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.622 -5.957 -2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.688 -2.911 -3.970 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.639 -4.253 -3.327 1.00 0.00 H new ATOM 423 N CYS A 33 -3.239 -2.672 -0.551 1.00 0.00 N ATOM 424 CA CYS A 33 -2.160 -2.989 0.382 1.00 0.00 C ATOM 425 C CYS A 33 -2.608 -4.047 1.394 1.00 0.00 C ATOM 426 O CYS A 33 -3.544 -3.822 2.171 1.00 0.00 O ATOM 427 CB CYS A 33 -1.698 -1.718 1.102 1.00 0.00 C ATOM 428 SG CYS A 33 0.015 -1.790 1.722 1.00 0.00 S ATOM 0 H CYS A 33 -3.885 -1.958 -0.215 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.322 -3.397 -0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.790 -0.873 0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.368 -1.525 1.940 1.00 0.00 H new ATOM 433 N VAL A 34 -1.936 -5.202 1.362 1.00 0.00 N ATOM 434 CA VAL A 34 -2.246 -6.324 2.258 1.00 0.00 C ATOM 435 C VAL A 34 -0.957 -6.825 2.927 1.00 0.00 C ATOM 436 O VAL A 34 0.136 -6.364 2.592 1.00 0.00 O ATOM 437 CB VAL A 34 -2.941 -7.514 1.513 1.00 0.00 C ATOM 438 CG1 VAL A 34 -3.889 -8.262 2.445 1.00 0.00 C ATOM 439 CG2 VAL A 34 -3.696 -7.057 0.266 1.00 0.00 C ATOM 0 H VAL A 34 -1.166 -5.387 0.719 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.945 -5.953 3.007 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.145 -8.187 1.193 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.359 -9.083 1.904 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.329 -8.659 3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.658 -7.579 2.807 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.160 -7.918 -0.215 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.467 -6.341 0.550 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.000 -6.585 -0.428 1.00 0.00 H new ATOM 449 N GLY A 35 -1.096 -7.754 3.881 1.00 0.00 N ATOM 450 CA GLY A 35 0.062 -8.301 4.573 1.00 0.00 C ATOM 451 C GLY A 35 -0.236 -8.679 6.010 1.00 0.00 C ATOM 452 O GLY A 35 -1.323 -9.179 6.313 1.00 0.00 O ATOM 0 H GLY A 35 -1.992 -8.135 4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.417 -9.181 4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.869 -7.569 4.555 1.00 0.00 H new ATOM 456 N ASN A 36 0.740 -8.436 6.891 1.00 0.00 N ATOM 457 CA ASN A 36 0.607 -8.750 8.320 1.00 0.00 C ATOM 458 C ASN A 36 1.022 -7.554 9.197 1.00 0.00 C ATOM 459 O ASN A 36 1.433 -7.721 10.353 1.00 0.00 O ATOM 460 CB ASN A 36 1.420 -10.018 8.674 1.00 0.00 C ATOM 461 CG ASN A 36 2.879 -9.956 8.237 1.00 0.00 C ATOM 462 OD1 ASN A 36 3.224 -10.358 7.125 1.00 0.00 O ATOM 463 ND2 ASN A 36 3.739 -9.453 9.114 1.00 0.00 N ATOM 0 H ASN A 36 1.637 -8.020 6.639 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.444 -8.953 8.527 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.380 -10.175 9.752 1.00 0.00 H new ATOM 0 HB3 ASN A 36 0.947 -10.883 8.208 1.00 0.00 H new ATOM 0 HD21 ASN A 36 4.729 -9.388 8.878 1.00 0.00 H new ATOM 0 HD22 ASN A 36 3.410 -9.132 10.024 1.00 0.00 H new ATOM 470 N CYS A 37 0.882 -6.350 8.638 1.00 0.00 N ATOM 471 CA CYS A 37 1.235 -5.114 9.332 1.00 0.00 C ATOM 472 C CYS A 37 -0.007 -4.445 9.923 1.00 0.00 C ATOM 473 O CYS A 37 -0.927 -4.102 9.147 1.00 0.00 O ATOM 474 CB CYS A 37 1.951 -4.158 8.373 1.00 0.00 C ATOM 475 SG CYS A 37 1.050 -3.863 6.818 1.00 0.00 S ATOM 476 OXT CYS A 37 -0.050 -4.271 11.159 1.00 0.00 O ATOM 0 H CYS A 37 0.522 -6.207 7.695 1.00 0.00 H new ATOM 0 HA CYS A 37 1.908 -5.361 10.153 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.109 -3.204 8.877 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.936 -4.563 8.140 1.00 0.00 H new TER 481 CYS A 37