USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 226 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 224 HIS : no HD1:sc= -0.0165 X(o=-0.017,f=-0.057) USER MOD Single : A 231 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 232 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 240 MET CE :methyl 169:sc= -0.29 (180deg=-0.46) USER MOD Single : A 250 GLN :FLIP amide:sc= -0.68 F(o=-1.3,f=-0.68) USER MOD Single : A 251 ASN : amide:sc= 1.14 K(o=1.1,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -14.091 -2.984 4.430 1.00 0.00 N ATOM 31 CA PRO A 222 -14.005 -1.724 3.709 1.00 0.00 C ATOM 32 C PRO A 222 -14.066 -1.848 2.183 1.00 0.00 C ATOM 33 O PRO A 222 -14.028 -2.949 1.638 1.00 0.00 O ATOM 34 CB PRO A 222 -12.694 -1.077 4.159 1.00 0.00 C ATOM 35 CG PRO A 222 -11.881 -2.180 4.844 1.00 0.00 C ATOM 36 CD PRO A 222 -12.850 -3.333 5.081 1.00 0.00 C ATOM 0 HA PRO A 222 -14.880 -1.119 3.947 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -12.151 -0.666 3.308 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.884 -0.251 4.845 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -11.046 -2.495 4.218 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -11.459 -1.826 5.784 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -12.450 -4.262 4.675 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -13.006 -3.492 6.148 1.00 0.00 H new ATOM 44 N GLU A 223 -14.080 -0.696 1.501 1.00 0.00 N ATOM 45 CA GLU A 223 -14.063 -0.572 0.041 1.00 0.00 C ATOM 46 C GLU A 223 -12.934 -1.402 -0.591 1.00 0.00 C ATOM 47 O GLU A 223 -13.147 -2.077 -1.597 1.00 0.00 O ATOM 48 CB GLU A 223 -13.880 0.904 -0.368 1.00 0.00 C ATOM 49 CG GLU A 223 -14.813 1.959 0.244 1.00 0.00 C ATOM 50 CD GLU A 223 -16.293 1.830 -0.129 1.00 0.00 C ATOM 51 OE1 GLU A 223 -16.661 1.941 -1.319 1.00 0.00 O ATOM 52 OE2 GLU A 223 -17.139 1.688 0.782 1.00 0.00 O ATOM 0 H GLU A 223 -14.104 0.209 1.971 1.00 0.00 H new ATOM 0 HA GLU A 223 -15.019 -0.949 -0.323 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -12.856 1.189 -0.128 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -13.981 0.962 -1.452 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -14.725 1.910 1.329 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -14.465 2.946 -0.060 1.00 0.00 H new ATOM 59 N HIS A 224 -11.746 -1.352 0.019 1.00 0.00 N ATOM 60 CA HIS A 224 -10.493 -1.969 -0.411 1.00 0.00 C ATOM 61 C HIS A 224 -9.828 -2.553 0.837 1.00 0.00 C ATOM 62 O HIS A 224 -10.142 -2.110 1.951 1.00 0.00 O ATOM 63 CB HIS A 224 -9.567 -0.921 -1.060 1.00 0.00 C ATOM 64 CG HIS A 224 -10.275 0.027 -1.995 1.00 0.00 C ATOM 65 ND1 HIS A 224 -10.560 1.352 -1.737 1.00 0.00 N ATOM 66 CD2 HIS A 224 -10.847 -0.305 -3.194 1.00 0.00 C ATOM 67 CE1 HIS A 224 -11.321 1.800 -2.747 1.00 0.00 C ATOM 68 NE2 HIS A 224 -11.513 0.835 -3.663 1.00 0.00 N ATOM 0 H HIS A 224 -11.629 -0.839 0.893 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.684 -2.744 -1.153 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -9.081 -0.344 -0.273 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.780 -1.437 -1.610 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -10.795 -1.265 -3.686 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -11.724 2.800 -2.815 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -12.041 0.917 -4.532 1.00 0.00 H new ATOM 76 N ILE A 225 -8.895 -3.488 0.675 1.00 0.00 N ATOM 77 CA ILE A 225 -8.174 -4.147 1.758 1.00 0.00 C ATOM 78 C ILE A 225 -6.697 -3.762 1.662 1.00 0.00 C ATOM 79 O ILE A 225 -6.226 -3.437 0.572 1.00 0.00 O ATOM 80 CB ILE A 225 -8.515 -5.657 1.706 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.867 -5.760 2.444 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.475 -6.657 2.250 1.00 0.00 C ATOM 83 CD1 ILE A 225 -10.261 -7.158 2.882 1.00 0.00 C ATOM 0 H ILE A 225 -8.611 -3.818 -0.247 1.00 0.00 H new ATOM 0 HA ILE A 225 -8.473 -3.824 2.755 1.00 0.00 H new ATOM 0 HB ILE A 225 -8.538 -5.970 0.662 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -9.832 -5.118 3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.648 -5.367 1.793 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.857 -7.672 2.145 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.547 -6.559 1.687 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -7.285 -6.448 3.303 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -11.225 -7.122 3.390 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -10.335 -7.806 2.008 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.506 -7.552 3.563 1.00 0.00 H new ATOM 95 N PRO A 226 -5.974 -3.715 2.794 1.00 0.00 N ATOM 96 CA PRO A 226 -4.570 -3.362 2.785 1.00 0.00 C ATOM 97 C PRO A 226 -3.737 -4.501 2.207 1.00 0.00 C ATOM 98 O PRO A 226 -4.191 -5.641 2.117 1.00 0.00 O ATOM 99 CB PRO A 226 -4.218 -3.077 4.241 1.00 0.00 C ATOM 100 CG PRO A 226 -5.184 -3.952 5.035 1.00 0.00 C ATOM 101 CD PRO A 226 -6.431 -3.967 4.155 1.00 0.00 C ATOM 0 HA PRO A 226 -4.362 -2.495 2.157 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -3.180 -3.331 4.457 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -4.345 -2.022 4.483 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -4.787 -4.955 5.190 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -5.390 -3.535 6.021 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -6.943 -4.927 4.222 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -7.141 -3.204 4.474 1.00 0.00 H new ATOM 109 N ASP A 227 -2.483 -4.202 1.893 1.00 0.00 N ATOM 110 CA ASP A 227 -1.507 -5.210 1.500 1.00 0.00 C ATOM 111 C ASP A 227 -0.654 -5.492 2.739 1.00 0.00 C ATOM 112 O ASP A 227 0.109 -4.613 3.157 1.00 0.00 O ATOM 113 CB ASP A 227 -0.672 -4.762 0.303 1.00 0.00 C ATOM 114 CG ASP A 227 0.240 -5.889 -0.201 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.625 -6.783 0.584 1.00 0.00 O ATOM 116 OD2 ASP A 227 0.575 -5.882 -1.407 1.00 0.00 O ATOM 0 H ASP A 227 -2.113 -3.251 1.904 1.00 0.00 H new ATOM 0 HA ASP A 227 -2.001 -6.121 1.164 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -1.332 -4.440 -0.502 1.00 0.00 H new ATOM 0 HB3 ASP A 227 -0.066 -3.900 0.583 1.00 0.00 H new ATOM 121 N PRO A 228 -0.851 -6.629 3.427 1.00 0.00 N ATOM 122 CA PRO A 228 -0.077 -6.976 4.611 1.00 0.00 C ATOM 123 C PRO A 228 1.341 -7.388 4.219 1.00 0.00 C ATOM 124 O PRO A 228 2.317 -6.900 4.793 1.00 0.00 O ATOM 125 CB PRO A 228 -0.806 -8.152 5.270 1.00 0.00 C ATOM 126 CG PRO A 228 -1.886 -8.579 4.275 1.00 0.00 C ATOM 127 CD PRO A 228 -1.675 -7.750 3.015 1.00 0.00 C ATOM 0 HA PRO A 228 0.007 -6.128 5.290 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.119 -8.972 5.478 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.246 -7.856 6.222 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -1.810 -9.644 4.055 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.881 -8.409 4.687 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.183 -8.335 2.237 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.626 -7.409 2.605 1.00 0.00 H new ATOM 135 N ASP A 229 1.444 -8.339 3.288 1.00 0.00 N ATOM 136 CA ASP A 229 2.725 -8.945 2.910 1.00 0.00 C ATOM 137 C ASP A 229 3.732 -7.934 2.360 1.00 0.00 C ATOM 138 O ASP A 229 4.936 -8.109 2.558 1.00 0.00 O ATOM 139 CB ASP A 229 2.548 -10.078 1.895 1.00 0.00 C ATOM 140 CG ASP A 229 3.821 -10.897 1.717 1.00 0.00 C ATOM 141 OD1 ASP A 229 4.464 -11.203 2.745 1.00 0.00 O ATOM 142 OD2 ASP A 229 4.097 -11.338 0.578 1.00 0.00 O ATOM 0 H ASP A 229 0.644 -8.711 2.775 1.00 0.00 H new ATOM 0 HA ASP A 229 3.126 -9.351 3.839 1.00 0.00 H new ATOM 0 HB2 ASP A 229 1.740 -10.733 2.221 1.00 0.00 H new ATOM 0 HB3 ASP A 229 2.250 -9.659 0.934 1.00 0.00 H new ATOM 147 N ALA A 230 3.273 -6.856 1.716 1.00 0.00 N ATOM 148 CA ALA A 230 4.147 -5.790 1.241 1.00 0.00 C ATOM 149 C ALA A 230 5.004 -5.242 2.383 1.00 0.00 C ATOM 150 O ALA A 230 4.529 -5.045 3.505 1.00 0.00 O ATOM 151 CB ALA A 230 3.321 -4.658 0.626 1.00 0.00 C ATOM 0 H ALA A 230 2.286 -6.702 1.512 1.00 0.00 H new ATOM 0 HA ALA A 230 4.805 -6.207 0.479 1.00 0.00 H new ATOM 0 HB1 ALA A 230 3.988 -3.870 0.276 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.743 -5.044 -0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 230 2.643 -4.253 1.377 1.00 0.00 H new ATOM 157 N LYS A 231 6.259 -4.919 2.078 1.00 0.00 N ATOM 158 CA LYS A 231 7.216 -4.280 2.976 1.00 0.00 C ATOM 159 C LYS A 231 7.960 -3.211 2.195 1.00 0.00 C ATOM 160 O LYS A 231 8.091 -3.338 0.975 1.00 0.00 O ATOM 161 CB LYS A 231 8.206 -5.319 3.531 1.00 0.00 C ATOM 162 CG LYS A 231 7.591 -6.211 4.620 1.00 0.00 C ATOM 163 CD LYS A 231 8.601 -7.239 5.134 1.00 0.00 C ATOM 164 CE LYS A 231 8.072 -7.883 6.417 1.00 0.00 C ATOM 165 NZ LYS A 231 9.110 -8.641 7.146 1.00 0.00 N ATOM 0 H LYS A 231 6.654 -5.104 1.156 1.00 0.00 H new ATOM 0 HA LYS A 231 6.692 -3.831 3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 231 8.562 -5.946 2.714 1.00 0.00 H new ATOM 0 HB3 LYS A 231 9.075 -4.803 3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 231 7.246 -5.592 5.448 1.00 0.00 H new ATOM 0 HG3 LYS A 231 6.717 -6.725 4.221 1.00 0.00 H new ATOM 0 HD2 LYS A 231 8.774 -8.003 4.376 1.00 0.00 H new ATOM 0 HD3 LYS A 231 9.560 -6.757 5.326 1.00 0.00 H new ATOM 0 HE2 LYS A 231 7.670 -7.107 7.069 1.00 0.00 H new ATOM 0 HE3 LYS A 231 7.247 -8.551 6.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 8.697 -9.056 8.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 9.477 -9.400 6.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 9.887 -8.001 7.408 1.00 0.00 H new ATOM 179 N LYS A 232 8.439 -2.175 2.893 1.00 0.00 N ATOM 180 CA LYS A 232 9.168 -1.083 2.255 1.00 0.00 C ATOM 181 C LYS A 232 10.323 -1.562 1.357 1.00 0.00 C ATOM 182 O LYS A 232 10.824 -2.681 1.549 1.00 0.00 O ATOM 183 CB LYS A 232 9.626 -0.043 3.288 1.00 0.00 C ATOM 184 CG LYS A 232 10.826 -0.493 4.120 1.00 0.00 C ATOM 185 CD LYS A 232 11.456 0.693 4.866 1.00 0.00 C ATOM 186 CE LYS A 232 12.982 0.594 4.882 1.00 0.00 C ATOM 187 NZ LYS A 232 13.482 -0.403 5.848 1.00 0.00 N ATOM 0 H LYS A 232 8.332 -2.074 3.902 1.00 0.00 H new ATOM 0 HA LYS A 232 8.465 -0.594 1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.880 0.883 2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 232 8.795 0.183 3.957 1.00 0.00 H new ATOM 0 HG2 LYS A 232 10.512 -1.252 4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 232 11.570 -0.955 3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 232 11.155 1.626 4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 232 11.081 0.722 5.889 1.00 0.00 H new ATOM 0 HE2 LYS A 232 13.335 0.334 3.884 1.00 0.00 H new ATOM 0 HE3 LYS A 232 13.402 1.570 5.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 14.521 -0.427 5.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 13.171 -0.144 6.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 13.106 -1.342 5.604 1.00 0.00 H new ATOM 201 N PRO A 233 10.790 -0.727 0.414 1.00 0.00 N ATOM 202 CA PRO A 233 12.005 -1.005 -0.342 1.00 0.00 C ATOM 203 C PRO A 233 13.232 -0.988 0.560 1.00 0.00 C ATOM 204 O PRO A 233 13.267 -0.400 1.644 1.00 0.00 O ATOM 205 CB PRO A 233 12.108 0.074 -1.430 1.00 0.00 C ATOM 206 CG PRO A 233 10.769 0.807 -1.378 1.00 0.00 C ATOM 207 CD PRO A 233 10.238 0.566 0.033 1.00 0.00 C ATOM 0 HA PRO A 233 11.962 -2.000 -0.785 1.00 0.00 H new ATOM 0 HB2 PRO A 233 12.939 0.753 -1.237 1.00 0.00 H new ATOM 0 HB3 PRO A 233 12.279 -0.368 -2.411 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.894 1.872 -1.575 1.00 0.00 H new ATOM 0 HG3 PRO A 233 10.080 0.422 -2.130 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.558 1.352 0.717 1.00 0.00 H new ATOM 0 HD3 PRO A 233 9.148 0.553 0.050 1.00 0.00 H new ATOM 215 N GLU A 234 14.287 -1.606 0.056 1.00 0.00 N ATOM 216 CA GLU A 234 15.656 -1.339 0.457 1.00 0.00 C ATOM 217 C GLU A 234 16.071 0.027 -0.090 1.00 0.00 C ATOM 218 O GLU A 234 16.652 0.834 0.627 1.00 0.00 O ATOM 219 CB GLU A 234 16.498 -2.491 -0.096 1.00 0.00 C ATOM 220 CG GLU A 234 17.987 -2.170 -0.249 1.00 0.00 C ATOM 221 CD GLU A 234 18.807 -3.451 -0.292 1.00 0.00 C ATOM 222 OE1 GLU A 234 18.674 -4.237 -1.256 1.00 0.00 O ATOM 223 OE2 GLU A 234 19.589 -3.704 0.657 1.00 0.00 O ATOM 0 H GLU A 234 14.212 -2.326 -0.662 1.00 0.00 H new ATOM 0 HA GLU A 234 15.788 -1.292 1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 234 16.390 -3.352 0.563 1.00 0.00 H new ATOM 0 HB3 GLU A 234 16.100 -2.782 -1.068 1.00 0.00 H new ATOM 0 HG2 GLU A 234 18.149 -1.597 -1.162 1.00 0.00 H new ATOM 0 HG3 GLU A 234 18.318 -1.547 0.582 1.00 0.00 H new ATOM 230 N ASP A 235 15.709 0.312 -1.337 1.00 0.00 N ATOM 231 CA ASP A 235 16.098 1.496 -2.098 1.00 0.00 C ATOM 232 C ASP A 235 15.130 2.658 -1.817 1.00 0.00 C ATOM 233 O ASP A 235 14.763 3.427 -2.708 1.00 0.00 O ATOM 234 CB ASP A 235 16.153 1.114 -3.584 1.00 0.00 C ATOM 235 CG ASP A 235 17.146 -0.019 -3.841 1.00 0.00 C ATOM 236 OD1 ASP A 235 18.361 0.260 -3.967 1.00 0.00 O ATOM 237 OD2 ASP A 235 16.694 -1.194 -3.882 1.00 0.00 O ATOM 0 H ASP A 235 15.104 -0.310 -1.873 1.00 0.00 H new ATOM 0 HA ASP A 235 17.085 1.845 -1.795 1.00 0.00 H new ATOM 0 HB2 ASP A 235 15.161 0.811 -3.919 1.00 0.00 H new ATOM 0 HB3 ASP A 235 16.436 1.986 -4.174 1.00 0.00 H new ATOM 242 N TRP A 236 14.617 2.722 -0.586 1.00 0.00 N ATOM 243 CA TRP A 236 13.745 3.759 -0.103 1.00 0.00 C ATOM 244 C TRP A 236 14.544 4.953 0.395 1.00 0.00 C ATOM 245 O TRP A 236 15.408 4.823 1.272 1.00 0.00 O ATOM 246 CB TRP A 236 12.857 3.214 1.015 1.00 0.00 C ATOM 247 CG TRP A 236 11.782 4.187 1.366 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.640 4.841 2.533 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.805 4.770 0.469 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.632 5.788 2.423 1.00 0.00 N ATOM 251 CE2 TRP A 236 10.058 5.760 1.169 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.543 4.594 -0.897 1.00 0.00 C ATOM 253 CZ2 TRP A 236 9.034 6.492 0.550 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.546 5.346 -1.536 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.771 6.272 -0.813 1.00 0.00 C ATOM 0 H TRP A 236 14.816 2.014 0.121 1.00 0.00 H new ATOM 0 HA TRP A 236 13.116 4.093 -0.929 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.410 2.270 0.702 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.463 3.003 1.896 1.00 0.00 H new ATOM 0 HD1 TRP A 236 12.224 4.656 3.423 1.00 0.00 H new ATOM 0 HE1 TRP A 236 10.352 6.422 3.171 1.00 0.00 H new ATOM 0 HE3 TRP A 236 11.114 3.873 -1.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 8.457 7.212 1.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.371 5.213 -2.593 1.00 0.00 H new ATOM 0 HH2 TRP A 236 7.976 6.813 -1.305 1.00 0.00 H new ATOM 266 N ASP A 237 14.213 6.122 -0.145 1.00 0.00 N ATOM 267 CA ASP A 237 14.923 7.355 0.104 1.00 0.00 C ATOM 268 C ASP A 237 14.151 8.159 1.149 1.00 0.00 C ATOM 269 O ASP A 237 13.324 9.002 0.807 1.00 0.00 O ATOM 270 CB ASP A 237 15.073 8.173 -1.189 1.00 0.00 C ATOM 271 CG ASP A 237 15.735 7.483 -2.374 1.00 0.00 C ATOM 272 OD1 ASP A 237 16.935 7.129 -2.317 1.00 0.00 O ATOM 273 OD2 ASP A 237 15.088 7.414 -3.441 1.00 0.00 O ATOM 0 H ASP A 237 13.424 6.232 -0.782 1.00 0.00 H new ATOM 0 HA ASP A 237 15.924 7.127 0.471 1.00 0.00 H new ATOM 0 HB2 ASP A 237 14.081 8.500 -1.499 1.00 0.00 H new ATOM 0 HB3 ASP A 237 15.646 9.071 -0.957 1.00 0.00 H new ATOM 278 N GLU A 238 14.407 7.922 2.433 1.00 0.00 N ATOM 279 CA GLU A 238 13.773 8.676 3.514 1.00 0.00 C ATOM 280 C GLU A 238 14.135 10.164 3.450 1.00 0.00 C ATOM 281 O GLU A 238 13.376 10.999 3.939 1.00 0.00 O ATOM 282 CB GLU A 238 14.178 8.102 4.878 1.00 0.00 C ATOM 283 CG GLU A 238 13.665 6.671 5.085 1.00 0.00 C ATOM 284 CD GLU A 238 14.128 6.104 6.425 1.00 0.00 C ATOM 285 OE1 GLU A 238 15.347 5.860 6.572 1.00 0.00 O ATOM 286 OE2 GLU A 238 13.265 5.800 7.289 1.00 0.00 O ATOM 0 H GLU A 238 15.057 7.205 2.754 1.00 0.00 H new ATOM 0 HA GLU A 238 12.694 8.582 3.389 1.00 0.00 H new ATOM 0 HB2 GLU A 238 15.264 8.112 4.965 1.00 0.00 H new ATOM 0 HB3 GLU A 238 13.789 8.743 5.669 1.00 0.00 H new ATOM 0 HG2 GLU A 238 12.576 6.663 5.041 1.00 0.00 H new ATOM 0 HG3 GLU A 238 14.021 6.034 4.275 1.00 0.00 H new ATOM 293 N GLU A 239 15.284 10.521 2.865 1.00 0.00 N ATOM 294 CA GLU A 239 15.744 11.893 2.728 1.00 0.00 C ATOM 295 C GLU A 239 15.133 12.601 1.514 1.00 0.00 C ATOM 296 O GLU A 239 15.063 13.831 1.491 1.00 0.00 O ATOM 297 CB GLU A 239 17.276 11.864 2.632 1.00 0.00 C ATOM 298 CG GLU A 239 17.876 13.226 2.988 1.00 0.00 C ATOM 299 CD GLU A 239 19.387 13.236 3.260 1.00 0.00 C ATOM 300 OE1 GLU A 239 20.083 12.215 3.048 1.00 0.00 O ATOM 301 OE2 GLU A 239 19.870 14.285 3.753 1.00 0.00 O ATOM 0 H GLU A 239 15.931 9.841 2.466 1.00 0.00 H new ATOM 0 HA GLU A 239 15.421 12.466 3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 239 17.671 11.102 3.304 1.00 0.00 H new ATOM 0 HB3 GLU A 239 17.575 11.584 1.622 1.00 0.00 H new ATOM 0 HG2 GLU A 239 17.667 13.919 2.173 1.00 0.00 H new ATOM 0 HG3 GLU A 239 17.364 13.609 3.871 1.00 0.00 H new ATOM 308 N MET A 240 14.688 11.846 0.511 1.00 0.00 N ATOM 309 CA MET A 240 13.993 12.408 -0.641 1.00 0.00 C ATOM 310 C MET A 240 12.500 12.399 -0.355 1.00 0.00 C ATOM 311 O MET A 240 11.870 13.456 -0.315 1.00 0.00 O ATOM 312 CB MET A 240 14.287 11.625 -1.929 1.00 0.00 C ATOM 313 CG MET A 240 15.704 11.824 -2.476 1.00 0.00 C ATOM 314 SD MET A 240 15.848 13.011 -3.847 1.00 0.00 S ATOM 315 CE MET A 240 15.288 14.549 -3.067 1.00 0.00 C ATOM 0 H MET A 240 14.799 10.833 0.476 1.00 0.00 H new ATOM 0 HA MET A 240 14.348 13.426 -0.799 1.00 0.00 H new ATOM 0 HB2 MET A 240 14.129 10.563 -1.739 1.00 0.00 H new ATOM 0 HB3 MET A 240 13.569 11.923 -2.694 1.00 0.00 H new ATOM 0 HG2 MET A 240 16.347 12.156 -1.661 1.00 0.00 H new ATOM 0 HG3 MET A 240 16.085 10.859 -2.811 1.00 0.00 H new ATOM 0 HE1 MET A 240 15.507 15.391 -3.724 1.00 0.00 H new ATOM 0 HE2 MET A 240 14.214 14.497 -2.889 1.00 0.00 H new ATOM 0 HE3 MET A 240 15.806 14.685 -2.118 1.00 0.00 H new ATOM 325 N ASP A 241 11.938 11.203 -0.203 1.00 0.00 N ATOM 326 CA ASP A 241 10.509 10.983 -0.248 1.00 0.00 C ATOM 327 C ASP A 241 9.916 11.221 1.135 1.00 0.00 C ATOM 328 O ASP A 241 9.162 12.180 1.308 1.00 0.00 O ATOM 329 CB ASP A 241 10.191 9.589 -0.802 1.00 0.00 C ATOM 330 CG ASP A 241 8.888 9.650 -1.588 1.00 0.00 C ATOM 331 OD1 ASP A 241 7.862 10.094 -1.028 1.00 0.00 O ATOM 332 OD2 ASP A 241 8.929 9.352 -2.806 1.00 0.00 O ATOM 0 H ASP A 241 12.477 10.352 -0.043 1.00 0.00 H new ATOM 0 HA ASP A 241 10.046 11.694 -0.932 1.00 0.00 H new ATOM 0 HB2 ASP A 241 11.002 9.246 -1.444 1.00 0.00 H new ATOM 0 HB3 ASP A 241 10.105 8.871 0.014 1.00 0.00 H new ATOM 337 N GLY A 242 10.305 10.430 2.139 1.00 0.00 N ATOM 338 CA GLY A 242 9.760 10.537 3.488 1.00 0.00 C ATOM 339 C GLY A 242 9.216 9.201 3.969 1.00 0.00 C ATOM 340 O GLY A 242 9.883 8.168 3.858 1.00 0.00 O ATOM 0 H GLY A 242 11.008 9.698 2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 242 10.536 10.883 4.170 1.00 0.00 H new ATOM 0 HA3 GLY A 242 8.966 11.283 3.504 1.00 0.00 H new ATOM 344 N GLU A 243 8.043 9.223 4.601 1.00 0.00 N ATOM 345 CA GLU A 243 7.262 8.076 4.977 1.00 0.00 C ATOM 346 C GLU A 243 6.939 7.248 3.726 1.00 0.00 C ATOM 347 O GLU A 243 6.578 7.804 2.687 1.00 0.00 O ATOM 348 CB GLU A 243 6.030 8.628 5.719 1.00 0.00 C ATOM 349 CG GLU A 243 4.894 9.185 4.841 1.00 0.00 C ATOM 350 CD GLU A 243 3.690 9.729 5.622 1.00 0.00 C ATOM 351 OE1 GLU A 243 3.861 10.547 6.555 1.00 0.00 O ATOM 352 OE2 GLU A 243 2.541 9.356 5.271 1.00 0.00 O ATOM 0 H GLU A 243 7.599 10.100 4.874 1.00 0.00 H new ATOM 0 HA GLU A 243 7.784 7.387 5.642 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.621 7.832 6.342 1.00 0.00 H new ATOM 0 HB3 GLU A 243 6.362 9.420 6.391 1.00 0.00 H new ATOM 0 HG2 GLU A 243 5.294 9.982 4.215 1.00 0.00 H new ATOM 0 HG3 GLU A 243 4.550 8.396 4.172 1.00 0.00 H new ATOM 359 N TRP A 244 7.078 5.924 3.807 1.00 0.00 N ATOM 360 CA TRP A 244 6.553 5.019 2.789 1.00 0.00 C ATOM 361 C TRP A 244 5.099 4.688 3.145 1.00 0.00 C ATOM 362 O TRP A 244 4.685 4.853 4.299 1.00 0.00 O ATOM 363 CB TRP A 244 7.422 3.752 2.737 1.00 0.00 C ATOM 364 CG TRP A 244 7.065 2.748 1.685 1.00 0.00 C ATOM 365 CD1 TRP A 244 7.188 2.921 0.349 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.522 1.407 1.863 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.745 1.788 -0.306 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.328 0.818 0.581 1.00 0.00 C ATOM 369 CE3 TRP A 244 6.212 0.614 2.986 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.836 -0.488 0.429 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.755 -0.709 2.846 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.539 -1.250 1.569 1.00 0.00 C ATOM 0 H TRP A 244 7.555 5.453 4.576 1.00 0.00 H new ATOM 0 HA TRP A 244 6.579 5.482 1.802 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.458 4.053 2.585 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.372 3.262 3.709 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.573 3.808 -0.132 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.728 1.682 -1.320 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.328 1.031 3.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.687 -0.903 -0.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.570 -1.310 3.724 1.00 0.00 H new ATOM 0 HH2 TRP A 244 5.145 -2.250 1.464 1.00 0.00 H new ATOM 383 N GLU A 245 4.344 4.154 2.185 1.00 0.00 N ATOM 384 CA GLU A 245 3.042 3.555 2.433 1.00 0.00 C ATOM 385 C GLU A 245 2.938 2.259 1.608 1.00 0.00 C ATOM 386 O GLU A 245 3.365 2.237 0.445 1.00 0.00 O ATOM 387 CB GLU A 245 1.914 4.564 2.131 1.00 0.00 C ATOM 388 CG GLU A 245 1.480 4.570 0.662 1.00 0.00 C ATOM 389 CD GLU A 245 0.735 5.832 0.246 1.00 0.00 C ATOM 390 OE1 GLU A 245 -0.516 5.838 0.322 1.00 0.00 O ATOM 391 OE2 GLU A 245 1.402 6.760 -0.262 1.00 0.00 O ATOM 0 H GLU A 245 4.626 4.127 1.205 1.00 0.00 H new ATOM 0 HA GLU A 245 2.929 3.294 3.485 1.00 0.00 H new ATOM 0 HB2 GLU A 245 1.052 4.331 2.756 1.00 0.00 H new ATOM 0 HB3 GLU A 245 2.248 5.564 2.408 1.00 0.00 H new ATOM 0 HG2 GLU A 245 2.362 4.456 0.032 1.00 0.00 H new ATOM 0 HG3 GLU A 245 0.842 3.705 0.478 1.00 0.00 H new ATOM 398 N PRO A 246 2.364 1.182 2.166 1.00 0.00 N ATOM 399 CA PRO A 246 2.114 -0.049 1.432 1.00 0.00 C ATOM 400 C PRO A 246 0.980 0.125 0.405 1.00 0.00 C ATOM 401 O PRO A 246 0.252 1.123 0.444 1.00 0.00 O ATOM 402 CB PRO A 246 1.783 -1.095 2.500 1.00 0.00 C ATOM 403 CG PRO A 246 1.203 -0.271 3.647 1.00 0.00 C ATOM 404 CD PRO A 246 1.924 1.067 3.544 1.00 0.00 C ATOM 0 HA PRO A 246 2.977 -0.354 0.840 1.00 0.00 H new ATOM 0 HB2 PRO A 246 1.066 -1.829 2.132 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.671 -1.644 2.811 1.00 0.00 H new ATOM 0 HG2 PRO A 246 0.124 -0.151 3.546 1.00 0.00 H new ATOM 0 HG3 PRO A 246 1.382 -0.747 4.611 1.00 0.00 H new ATOM 0 HD2 PRO A 246 1.260 1.889 3.811 1.00 0.00 H new ATOM 0 HD3 PRO A 246 2.771 1.107 4.228 1.00 0.00 H new ATOM 412 N PRO A 247 0.820 -0.815 -0.540 1.00 0.00 N ATOM 413 CA PRO A 247 -0.310 -0.855 -1.467 1.00 0.00 C ATOM 414 C PRO A 247 -1.654 -1.036 -0.759 1.00 0.00 C ATOM 415 O PRO A 247 -1.729 -1.187 0.464 1.00 0.00 O ATOM 416 CB PRO A 247 -0.097 -2.084 -2.350 1.00 0.00 C ATOM 417 CG PRO A 247 1.364 -2.468 -2.148 1.00 0.00 C ATOM 418 CD PRO A 247 1.716 -1.933 -0.769 1.00 0.00 C ATOM 0 HA PRO A 247 -0.345 0.087 -2.013 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.762 -2.898 -2.061 1.00 0.00 H new ATOM 0 HB3 PRO A 247 -0.305 -1.859 -3.396 1.00 0.00 H new ATOM 0 HG2 PRO A 247 1.501 -3.548 -2.201 1.00 0.00 H new ATOM 0 HG3 PRO A 247 1.999 -2.029 -2.917 1.00 0.00 H new ATOM 0 HD2 PRO A 247 1.586 -2.701 -0.006 1.00 0.00 H new ATOM 0 HD3 PRO A 247 2.758 -1.615 -0.727 1.00 0.00 H new ATOM 426 N VAL A 248 -2.708 -1.163 -1.563 1.00 0.00 N ATOM 427 CA VAL A 248 -3.930 -1.833 -1.224 1.00 0.00 C ATOM 428 C VAL A 248 -4.215 -2.878 -2.296 1.00 0.00 C ATOM 429 O VAL A 248 -3.475 -2.984 -3.278 1.00 0.00 O ATOM 430 CB VAL A 248 -5.047 -0.803 -1.131 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.875 -0.045 0.181 1.00 0.00 C ATOM 432 CG2 VAL A 248 -5.159 0.192 -2.299 1.00 0.00 C ATOM 0 H VAL A 248 -2.718 -0.779 -2.508 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.855 -2.336 -0.260 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.979 -1.366 -1.179 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.663 0.702 0.276 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.935 -0.744 1.015 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.904 0.449 0.191 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -5.990 0.874 -2.118 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -4.234 0.762 -2.381 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -5.333 -0.354 -3.226 1.00 0.00 H new ATOM 442 N ILE A 249 -5.289 -3.635 -2.101 1.00 0.00 N ATOM 443 CA ILE A 249 -5.778 -4.666 -2.974 1.00 0.00 C ATOM 444 C ILE A 249 -7.289 -4.447 -3.068 1.00 0.00 C ATOM 445 O ILE A 249 -7.916 -3.957 -2.118 1.00 0.00 O ATOM 446 CB ILE A 249 -5.361 -6.060 -2.428 1.00 0.00 C ATOM 447 CG1 ILE A 249 -6.156 -6.535 -1.188 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.858 -6.064 -2.078 1.00 0.00 C ATOM 449 CD1 ILE A 249 -5.969 -8.028 -0.883 1.00 0.00 C ATOM 0 H ILE A 249 -5.871 -3.528 -1.270 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.354 -4.626 -3.977 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.589 -6.759 -3.233 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -5.846 -5.952 -0.321 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -7.216 -6.333 -1.345 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.576 -7.045 -1.696 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -3.276 -5.841 -2.972 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.659 -5.308 -1.318 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -6.553 -8.295 -0.002 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -6.306 -8.618 -1.735 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -4.915 -8.232 -0.695 1.00 0.00 H new ATOM 461 N GLN A 250 -7.877 -4.862 -4.190 1.00 0.00 N ATOM 462 CA GLN A 250 -9.326 -4.979 -4.293 1.00 0.00 C ATOM 463 C GLN A 250 -9.789 -5.877 -3.145 1.00 0.00 C ATOM 464 O GLN A 250 -9.167 -6.906 -2.879 1.00 0.00 O ATOM 465 CB GLN A 250 -9.755 -5.482 -5.686 1.00 0.00 C ATOM 466 CG GLN A 250 -9.528 -6.979 -5.997 1.00 0.00 C ATOM 467 CD GLN A 250 -10.547 -7.947 -5.385 1.00 0.00 C ATOM 468 OE1 GLN A 250 -11.811 -7.569 -5.286 1.00 0.00 O flip ATOM 469 NE2 GLN A 250 -10.214 -9.073 -5.028 1.00 0.00 N flip ATOM 0 H GLN A 250 -7.371 -5.122 -5.037 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.808 -4.006 -4.197 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -10.817 -5.268 -5.810 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -9.222 -4.897 -6.435 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -9.533 -7.111 -7.079 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -8.534 -7.257 -5.647 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -9.240 -9.365 -5.104 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -10.912 -9.717 -4.655 1.00 0.00 H new ATOM 478 N ASN A 251 -10.830 -5.478 -2.423 1.00 0.00 N ATOM 479 CA ASN A 251 -11.346 -6.282 -1.327 1.00 0.00 C ATOM 480 C ASN A 251 -12.098 -7.481 -1.924 1.00 0.00 C ATOM 481 O ASN A 251 -13.127 -7.274 -2.576 1.00 0.00 O ATOM 482 CB ASN A 251 -12.275 -5.459 -0.435 1.00 0.00 C ATOM 483 CG ASN A 251 -12.902 -6.289 0.684 1.00 0.00 C ATOM 484 OD1 ASN A 251 -12.663 -7.481 0.830 1.00 0.00 O ATOM 485 ND2 ASN A 251 -13.734 -5.697 1.508 1.00 0.00 N ATOM 0 H ASN A 251 -11.331 -4.603 -2.578 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.520 -6.628 -0.705 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.715 -4.632 0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -13.066 -5.022 -1.045 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -14.173 -6.229 2.259 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -13.942 -4.705 1.397 1.00 0.00 H new ATOM 492 N PRO A 252 -11.660 -8.726 -1.688 1.00 0.00 N ATOM 493 CA PRO A 252 -12.319 -9.917 -2.196 1.00 0.00 C ATOM 494 C PRO A 252 -13.685 -10.217 -1.541 1.00 0.00 C ATOM 495 O PRO A 252 -14.246 -11.265 -1.857 1.00 0.00 O ATOM 496 CB PRO A 252 -11.295 -11.036 -1.975 1.00 0.00 C ATOM 497 CG PRO A 252 -10.535 -10.594 -0.730 1.00 0.00 C ATOM 498 CD PRO A 252 -10.490 -9.081 -0.901 1.00 0.00 C ATOM 0 HA PRO A 252 -12.590 -9.798 -3.245 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -11.782 -12.000 -1.825 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -10.630 -11.145 -2.832 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -11.049 -10.885 0.186 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -9.536 -11.029 -0.687 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -10.505 -8.579 0.067 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -9.574 -8.773 -1.405 1.00 0.00 H new ATOM 506 N GLU A 253 -14.219 -9.375 -0.641 1.00 0.00 N ATOM 507 CA GLU A 253 -15.591 -9.372 -0.127 1.00 0.00 C ATOM 508 C GLU A 253 -15.874 -7.996 0.490 1.00 0.00 C ATOM 509 O GLU A 253 -15.713 -7.759 1.689 1.00 0.00 O ATOM 510 CB GLU A 253 -15.850 -10.512 0.876 1.00 0.00 C ATOM 511 CG GLU A 253 -16.388 -11.761 0.163 1.00 0.00 C ATOM 512 CD GLU A 253 -17.670 -12.322 0.753 1.00 0.00 C ATOM 513 OE1 GLU A 253 -18.655 -11.563 0.911 1.00 0.00 O ATOM 514 OE2 GLU A 253 -17.728 -13.556 0.967 1.00 0.00 O ATOM 0 H GLU A 253 -13.661 -8.628 -0.227 1.00 0.00 H new ATOM 0 HA GLU A 253 -16.278 -9.554 -0.953 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -14.926 -10.757 1.399 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -16.565 -10.183 1.630 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -16.562 -11.518 -0.885 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -15.622 -12.536 0.188 1.00 0.00 H new