USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 683 CYS SG : rot 159:sc= 0.727 USER MOD Set 1.2: A 686 CYS SG : rot -63:sc= 1 USER MOD Set 1.3: A 699 HIS : no HD1:sc= -0.079 K(o=0.17,f=-4!) USER MOD Set 1.4: A 703 HIS : no HD1:sc= -1.48 X(o=0.17,f=-0.12) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -3.22! C(o=-3.2!,f=-4.8!) USER MOD Single : A 684 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 688 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00342) USER MOD Single : A 691 SER OG : rot 180:sc= 0 USER MOD Single : A 692 GLN : amide:sc= -0.315 X(o=-0.31,f=0) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0.00322 USER MOD Single : A 694 SER OG : rot 180:sc= 0 USER MOD Single : A 695 LYS NZ :NH3+ -153:sc= -0.15 (180deg=-0.702) USER MOD Single : A 700 GLN : amide:sc= -0.142 K(o=-0.14,f=-1) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -2.044 4.258 1.507 1.00 0.00 N ATOM 117 CA PRO A 680 -2.520 3.018 0.888 1.00 0.00 C ATOM 118 C PRO A 680 -1.390 2.028 0.628 1.00 0.00 C ATOM 119 O PRO A 680 -1.495 0.848 0.965 1.00 0.00 O ATOM 120 CB PRO A 680 -3.129 3.493 -0.434 1.00 0.00 C ATOM 121 CG PRO A 680 -2.422 4.767 -0.741 1.00 0.00 C ATOM 122 CD PRO A 680 -2.123 5.406 0.587 1.00 0.00 C ATOM 0 HA PRO A 680 -3.222 2.486 1.530 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -2.981 2.758 -1.225 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.204 3.649 -0.341 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.505 4.579 -1.299 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -3.042 5.419 -1.357 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.188 5.966 0.562 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.906 6.105 0.882 1.00 0.00 H new ATOM 130 N TYR A 681 -0.309 2.515 0.029 1.00 0.00 N ATOM 131 CA TYR A 681 0.841 1.673 -0.277 1.00 0.00 C ATOM 132 C TYR A 681 2.026 2.023 0.618 1.00 0.00 C ATOM 133 O TYR A 681 2.870 1.175 0.907 1.00 0.00 O ATOM 134 CB TYR A 681 1.234 1.825 -1.747 1.00 0.00 C ATOM 135 CG TYR A 681 1.684 3.221 -2.112 1.00 0.00 C ATOM 136 CD1 TYR A 681 3.011 3.606 -1.967 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.781 4.157 -2.603 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.426 4.881 -2.299 1.00 0.00 C ATOM 139 CE2 TYR A 681 1.187 5.434 -2.939 1.00 0.00 C ATOM 140 CZ TYR A 681 2.510 5.791 -2.784 1.00 0.00 C ATOM 141 OH TYR A 681 2.920 7.062 -3.117 1.00 0.00 O ATOM 0 H TYR A 681 -0.205 3.489 -0.254 1.00 0.00 H new ATOM 0 HA TYR A 681 0.561 0.637 -0.089 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.036 1.123 -1.974 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.384 1.551 -2.372 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.731 2.896 -1.588 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.256 3.881 -2.724 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.461 5.164 -2.180 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.473 6.148 -3.321 1.00 0.00 H new ATOM 0 HH TYR A 681 2.153 7.578 -3.444 1.00 0.00 H new ATOM 151 N GLN A 682 2.082 3.278 1.051 1.00 0.00 N ATOM 152 CA GLN A 682 3.163 3.741 1.912 1.00 0.00 C ATOM 153 C GLN A 682 3.326 2.826 3.122 1.00 0.00 C ATOM 154 O GLN A 682 2.383 2.614 3.885 1.00 0.00 O ATOM 155 CB GLN A 682 2.898 5.174 2.374 1.00 0.00 C ATOM 156 CG GLN A 682 3.957 5.715 3.321 1.00 0.00 C ATOM 157 CD GLN A 682 3.886 7.221 3.478 1.00 0.00 C ATOM 158 OE1 GLN A 682 3.271 7.913 2.666 1.00 0.00 O ATOM 159 NE2 GLN A 682 4.517 7.738 4.526 1.00 0.00 N ATOM 0 H GLN A 682 1.391 3.992 0.820 1.00 0.00 H new ATOM 0 HA GLN A 682 4.087 3.718 1.335 1.00 0.00 H new ATOM 0 HB2 GLN A 682 2.838 5.823 1.500 1.00 0.00 H new ATOM 0 HB3 GLN A 682 1.927 5.214 2.868 1.00 0.00 H new ATOM 0 HG2 GLN A 682 3.839 5.246 4.298 1.00 0.00 H new ATOM 0 HG3 GLN A 682 4.945 5.438 2.952 1.00 0.00 H new ATOM 0 HE21 GLN A 682 5.015 7.127 5.174 1.00 0.00 H new ATOM 0 HE22 GLN A 682 4.504 8.746 4.683 1.00 0.00 H new ATOM 168 N CYS A 683 4.528 2.286 3.292 1.00 0.00 N ATOM 169 CA CYS A 683 4.815 1.393 4.408 1.00 0.00 C ATOM 170 C CYS A 683 4.403 2.028 5.733 1.00 0.00 C ATOM 171 O CYS A 683 4.899 3.091 6.104 1.00 0.00 O ATOM 172 CB CYS A 683 6.304 1.043 4.438 1.00 0.00 C ATOM 173 SG CYS A 683 6.731 -0.288 5.607 1.00 0.00 S ATOM 0 H CYS A 683 5.320 2.451 2.670 1.00 0.00 H new ATOM 0 HA CYS A 683 4.237 0.480 4.268 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.617 0.747 3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.871 1.937 4.698 1.00 0.00 H new ATOM 0 HG CYS A 683 7.871 -0.814 5.268 1.00 0.00 H new ATOM 178 N ASN A 684 3.492 1.368 6.441 1.00 0.00 N ATOM 179 CA ASN A 684 3.013 1.868 7.725 1.00 0.00 C ATOM 180 C ASN A 684 3.749 1.196 8.879 1.00 0.00 C ATOM 181 O ASN A 684 3.869 1.763 9.965 1.00 0.00 O ATOM 182 CB ASN A 684 1.507 1.631 7.858 1.00 0.00 C ATOM 183 CG ASN A 684 0.758 1.938 6.576 1.00 0.00 C ATOM 184 OD1 ASN A 684 0.527 3.101 6.242 1.00 0.00 O ATOM 185 ND2 ASN A 684 0.374 0.894 5.851 1.00 0.00 N ATOM 0 H ASN A 684 3.071 0.486 6.148 1.00 0.00 H new ATOM 0 HA ASN A 684 3.211 2.939 7.767 1.00 0.00 H new ATOM 0 HB2 ASN A 684 1.329 0.593 8.140 1.00 0.00 H new ATOM 0 HB3 ASN A 684 1.114 2.252 8.663 1.00 0.00 H new ATOM 0 HD21 ASN A 684 -0.134 1.038 4.978 1.00 0.00 H new ATOM 0 HD22 ASN A 684 0.587 -0.052 6.167 1.00 0.00 H new ATOM 192 N GLU A 685 4.240 -0.015 8.636 1.00 0.00 N ATOM 193 CA GLU A 685 4.965 -0.764 9.656 1.00 0.00 C ATOM 194 C GLU A 685 6.087 0.078 10.255 1.00 0.00 C ATOM 195 O GLU A 685 6.274 0.109 11.472 1.00 0.00 O ATOM 196 CB GLU A 685 5.540 -2.052 9.063 1.00 0.00 C ATOM 197 CG GLU A 685 4.487 -2.966 8.456 1.00 0.00 C ATOM 198 CD GLU A 685 3.289 -3.158 9.365 1.00 0.00 C ATOM 199 OE1 GLU A 685 3.363 -4.011 10.274 1.00 0.00 O ATOM 200 OE2 GLU A 685 2.276 -2.455 9.166 1.00 0.00 O ATOM 0 H GLU A 685 4.149 -0.498 7.742 1.00 0.00 H new ATOM 0 HA GLU A 685 4.263 -1.020 10.450 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.271 -1.794 8.297 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.074 -2.595 9.843 1.00 0.00 H new ATOM 0 HG2 GLU A 685 4.154 -2.550 7.505 1.00 0.00 H new ATOM 0 HG3 GLU A 685 4.934 -3.936 8.240 1.00 0.00 H new ATOM 207 N CYS A 686 6.833 0.760 9.392 1.00 0.00 N ATOM 208 CA CYS A 686 7.938 1.602 9.833 1.00 0.00 C ATOM 209 C CYS A 686 7.670 3.068 9.503 1.00 0.00 C ATOM 210 O CYS A 686 8.184 3.968 10.166 1.00 0.00 O ATOM 211 CB CYS A 686 9.244 1.150 9.178 1.00 0.00 C ATOM 212 SG CYS A 686 9.333 1.484 7.389 1.00 0.00 S ATOM 0 H CYS A 686 6.692 0.746 8.382 1.00 0.00 H new ATOM 0 HA CYS A 686 8.029 1.502 10.915 1.00 0.00 H new ATOM 0 HB2 CYS A 686 10.078 1.649 9.672 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.370 0.080 9.344 1.00 0.00 H new ATOM 0 HG CYS A 686 8.401 0.817 6.776 1.00 0.00 H new ATOM 217 N GLY A 687 6.862 3.299 8.473 1.00 0.00 N ATOM 218 CA GLY A 687 6.540 4.656 8.072 1.00 0.00 C ATOM 219 C GLY A 687 7.497 5.194 7.027 1.00 0.00 C ATOM 220 O GLY A 687 8.137 6.226 7.232 1.00 0.00 O ATOM 0 H GLY A 687 6.425 2.570 7.909 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.524 4.684 7.678 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.561 5.305 8.948 1.00 0.00 H new ATOM 224 N LYS A 688 7.598 4.494 5.902 1.00 0.00 N ATOM 225 CA LYS A 688 8.484 4.906 4.820 1.00 0.00 C ATOM 226 C LYS A 688 7.745 4.916 3.486 1.00 0.00 C ATOM 227 O LYS A 688 7.039 3.967 3.150 1.00 0.00 O ATOM 228 CB LYS A 688 9.693 3.971 4.739 1.00 0.00 C ATOM 229 CG LYS A 688 10.909 4.604 4.085 1.00 0.00 C ATOM 230 CD LYS A 688 12.120 3.690 4.159 1.00 0.00 C ATOM 231 CE LYS A 688 12.819 3.798 5.505 1.00 0.00 C ATOM 232 NZ LYS A 688 13.661 5.023 5.597 1.00 0.00 N ATOM 0 H LYS A 688 7.076 3.638 5.716 1.00 0.00 H new ATOM 0 HA LYS A 688 8.829 5.918 5.032 1.00 0.00 H new ATOM 0 HB2 LYS A 688 9.959 3.647 5.745 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.414 3.078 4.180 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.686 4.831 3.042 1.00 0.00 H new ATOM 0 HG3 LYS A 688 11.136 5.551 4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 688 11.809 2.659 3.991 1.00 0.00 H new ATOM 0 HD3 LYS A 688 12.819 3.946 3.363 1.00 0.00 H new ATOM 0 HE2 LYS A 688 12.074 3.809 6.301 1.00 0.00 H new ATOM 0 HE3 LYS A 688 13.441 2.917 5.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 14.160 5.034 6.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 14.355 5.026 4.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 13.057 5.866 5.523 1.00 0.00 H new ATOM 246 N ALA A 689 7.914 5.996 2.729 1.00 0.00 N ATOM 247 CA ALA A 689 7.266 6.128 1.430 1.00 0.00 C ATOM 248 C ALA A 689 8.289 6.084 0.300 1.00 0.00 C ATOM 249 O ALA A 689 9.395 6.609 0.429 1.00 0.00 O ATOM 250 CB ALA A 689 6.464 7.419 1.370 1.00 0.00 C ATOM 0 H ALA A 689 8.494 6.792 2.994 1.00 0.00 H new ATOM 0 HA ALA A 689 6.587 5.285 1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 689 5.985 7.505 0.395 1.00 0.00 H new ATOM 0 HB2 ALA A 689 5.702 7.410 2.149 1.00 0.00 H new ATOM 0 HB3 ALA A 689 7.130 8.268 1.524 1.00 0.00 H new ATOM 256 N PHE A 690 7.912 5.453 -0.808 1.00 0.00 N ATOM 257 CA PHE A 690 8.798 5.339 -1.961 1.00 0.00 C ATOM 258 C PHE A 690 8.183 6.009 -3.186 1.00 0.00 C ATOM 259 O PHE A 690 6.962 6.065 -3.330 1.00 0.00 O ATOM 260 CB PHE A 690 9.090 3.868 -2.263 1.00 0.00 C ATOM 261 CG PHE A 690 9.952 3.204 -1.228 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.468 2.968 0.049 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.247 2.814 -1.531 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.258 2.357 1.004 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.042 2.202 -0.581 1.00 0.00 C ATOM 266 CZ PHE A 690 11.547 1.974 0.689 1.00 0.00 C ATOM 0 H PHE A 690 7.000 5.013 -0.931 1.00 0.00 H new ATOM 0 HA PHE A 690 9.733 5.846 -1.722 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.147 3.327 -2.340 1.00 0.00 H new ATOM 0 HB3 PHE A 690 9.580 3.795 -3.234 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.461 3.265 0.301 1.00 0.00 H new ATOM 0 HD2 PHE A 690 11.639 2.991 -2.522 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.868 2.179 1.995 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.049 1.902 -0.831 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.167 1.497 1.434 1.00 0.00 H new ATOM 276 N SER A 691 9.039 6.517 -4.067 1.00 0.00 N ATOM 277 CA SER A 691 8.582 7.188 -5.279 1.00 0.00 C ATOM 278 C SER A 691 7.731 6.251 -6.130 1.00 0.00 C ATOM 279 O SER A 691 6.818 6.689 -6.829 1.00 0.00 O ATOM 280 CB SER A 691 9.777 7.690 -6.091 1.00 0.00 C ATOM 281 OG SER A 691 10.221 6.703 -7.007 1.00 0.00 O ATOM 0 H SER A 691 10.053 6.477 -3.964 1.00 0.00 H new ATOM 0 HA SER A 691 7.969 8.040 -4.984 1.00 0.00 H new ATOM 0 HB2 SER A 691 9.499 8.594 -6.632 1.00 0.00 H new ATOM 0 HB3 SER A 691 10.591 7.959 -5.418 1.00 0.00 H new ATOM 0 HG SER A 691 10.984 7.048 -7.515 1.00 0.00 H new ATOM 287 N GLN A 692 8.038 4.959 -6.064 1.00 0.00 N ATOM 288 CA GLN A 692 7.302 3.960 -6.830 1.00 0.00 C ATOM 289 C GLN A 692 7.138 2.673 -6.028 1.00 0.00 C ATOM 290 O GLN A 692 8.042 2.261 -5.301 1.00 0.00 O ATOM 291 CB GLN A 692 8.021 3.665 -8.148 1.00 0.00 C ATOM 292 CG GLN A 692 9.482 3.283 -7.972 1.00 0.00 C ATOM 293 CD GLN A 692 10.220 3.176 -9.292 1.00 0.00 C ATOM 294 OE1 GLN A 692 11.147 3.940 -9.561 1.00 0.00 O ATOM 295 NE2 GLN A 692 9.812 2.225 -10.123 1.00 0.00 N ATOM 0 H GLN A 692 8.790 4.580 -5.489 1.00 0.00 H new ATOM 0 HA GLN A 692 6.312 4.361 -7.047 1.00 0.00 H new ATOM 0 HB2 GLN A 692 7.502 2.856 -8.662 1.00 0.00 H new ATOM 0 HB3 GLN A 692 7.959 4.543 -8.791 1.00 0.00 H new ATOM 0 HG2 GLN A 692 9.975 4.025 -7.344 1.00 0.00 H new ATOM 0 HG3 GLN A 692 9.544 2.330 -7.447 1.00 0.00 H new ATOM 0 HE21 GLN A 692 9.039 1.614 -9.859 1.00 0.00 H new ATOM 0 HE22 GLN A 692 10.271 2.105 -11.026 1.00 0.00 H new ATOM 304 N THR A 693 5.976 2.040 -6.165 1.00 0.00 N ATOM 305 CA THR A 693 5.692 0.801 -5.453 1.00 0.00 C ATOM 306 C THR A 693 6.709 -0.279 -5.802 1.00 0.00 C ATOM 307 O THR A 693 6.944 -1.201 -5.020 1.00 0.00 O ATOM 308 CB THR A 693 4.278 0.281 -5.771 1.00 0.00 C ATOM 309 OG1 THR A 693 4.029 0.369 -7.179 1.00 0.00 O ATOM 310 CG2 THR A 693 3.225 1.078 -5.015 1.00 0.00 C ATOM 0 H THR A 693 5.217 2.366 -6.763 1.00 0.00 H new ATOM 0 HA THR A 693 5.757 1.027 -4.389 1.00 0.00 H new ATOM 0 HB THR A 693 4.219 -0.761 -5.456 1.00 0.00 H new ATOM 0 HG1 THR A 693 3.128 0.035 -7.373 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.234 0.692 -5.256 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.399 0.986 -3.943 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.286 2.127 -5.304 1.00 0.00 H new ATOM 318 N SER A 694 7.311 -0.160 -6.981 1.00 0.00 N ATOM 319 CA SER A 694 8.301 -1.130 -7.436 1.00 0.00 C ATOM 320 C SER A 694 9.396 -1.317 -6.391 1.00 0.00 C ATOM 321 O SER A 694 9.785 -2.443 -6.076 1.00 0.00 O ATOM 322 CB SER A 694 8.917 -0.678 -8.761 1.00 0.00 C ATOM 323 OG SER A 694 9.469 -1.776 -9.467 1.00 0.00 O ATOM 0 H SER A 694 7.131 0.598 -7.639 1.00 0.00 H new ATOM 0 HA SER A 694 7.797 -2.085 -7.585 1.00 0.00 H new ATOM 0 HB2 SER A 694 8.156 -0.193 -9.373 1.00 0.00 H new ATOM 0 HB3 SER A 694 9.693 0.063 -8.571 1.00 0.00 H new ATOM 0 HG SER A 694 9.855 -1.461 -10.311 1.00 0.00 H new ATOM 329 N LYS A 695 9.892 -0.207 -5.856 1.00 0.00 N ATOM 330 CA LYS A 695 10.942 -0.246 -4.845 1.00 0.00 C ATOM 331 C LYS A 695 10.366 -0.591 -3.475 1.00 0.00 C ATOM 332 O LYS A 695 11.055 -1.157 -2.625 1.00 0.00 O ATOM 333 CB LYS A 695 11.667 1.101 -4.780 1.00 0.00 C ATOM 334 CG LYS A 695 12.696 1.290 -5.881 1.00 0.00 C ATOM 335 CD LYS A 695 12.920 2.761 -6.188 1.00 0.00 C ATOM 336 CE LYS A 695 14.327 3.015 -6.706 1.00 0.00 C ATOM 337 NZ LYS A 695 15.361 2.684 -5.686 1.00 0.00 N ATOM 0 H LYS A 695 9.583 0.732 -6.106 1.00 0.00 H new ATOM 0 HA LYS A 695 11.654 -1.022 -5.127 1.00 0.00 H new ATOM 0 HB2 LYS A 695 10.932 1.903 -4.839 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.161 1.192 -3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 695 13.639 0.832 -5.582 1.00 0.00 H new ATOM 0 HG3 LYS A 695 12.364 0.776 -6.783 1.00 0.00 H new ATOM 0 HD2 LYS A 695 12.193 3.094 -6.929 1.00 0.00 H new ATOM 0 HD3 LYS A 695 12.751 3.351 -5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 695 14.497 2.419 -7.603 1.00 0.00 H new ATOM 0 HE3 LYS A 695 14.424 4.061 -6.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 16.211 3.259 -5.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 14.989 2.886 -4.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 15.606 1.676 -5.755 1.00 0.00 H new ATOM 351 N LEU A 696 9.099 -0.248 -3.267 1.00 0.00 N ATOM 352 CA LEU A 696 8.430 -0.523 -2.001 1.00 0.00 C ATOM 353 C LEU A 696 8.351 -2.024 -1.741 1.00 0.00 C ATOM 354 O LEU A 696 8.520 -2.478 -0.610 1.00 0.00 O ATOM 355 CB LEU A 696 7.024 0.080 -2.003 1.00 0.00 C ATOM 356 CG LEU A 696 6.112 -0.340 -0.850 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.633 0.207 0.470 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.686 0.131 -1.099 1.00 0.00 C ATOM 0 H LEU A 696 8.515 0.221 -3.959 1.00 0.00 H new ATOM 0 HA LEU A 696 9.014 -0.065 -1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.116 1.166 -1.990 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.537 -0.187 -2.941 1.00 0.00 H new ATOM 0 HG LEU A 696 6.109 -1.428 -0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 696 5.971 -0.102 1.279 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.635 -0.180 0.654 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.667 1.296 0.425 1.00 0.00 H new ATOM 0 HD21 LEU A 696 4.051 -0.177 -0.268 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.671 1.218 -1.184 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.313 -0.310 -2.023 1.00 0.00 H new ATOM 370 N ALA A 697 8.096 -2.789 -2.798 1.00 0.00 N ATOM 371 CA ALA A 697 7.999 -4.239 -2.685 1.00 0.00 C ATOM 372 C ALA A 697 9.257 -4.826 -2.053 1.00 0.00 C ATOM 373 O ALA A 697 9.179 -5.662 -1.153 1.00 0.00 O ATOM 374 CB ALA A 697 7.755 -4.860 -4.053 1.00 0.00 C ATOM 0 H ALA A 697 7.953 -2.429 -3.741 1.00 0.00 H new ATOM 0 HA ALA A 697 7.155 -4.472 -2.036 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.685 -5.943 -3.954 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.824 -4.473 -4.468 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.581 -4.610 -4.719 1.00 0.00 H new ATOM 380 N ARG A 698 10.415 -4.383 -2.531 1.00 0.00 N ATOM 381 CA ARG A 698 11.690 -4.866 -2.013 1.00 0.00 C ATOM 382 C ARG A 698 11.883 -4.441 -0.561 1.00 0.00 C ATOM 383 O ARG A 698 12.538 -5.135 0.218 1.00 0.00 O ATOM 384 CB ARG A 698 12.844 -4.338 -2.868 1.00 0.00 C ATOM 385 CG ARG A 698 13.201 -5.244 -4.035 1.00 0.00 C ATOM 386 CD ARG A 698 12.135 -5.202 -5.119 1.00 0.00 C ATOM 387 NE ARG A 698 12.126 -3.926 -5.829 1.00 0.00 N ATOM 388 CZ ARG A 698 13.004 -3.604 -6.773 1.00 0.00 C ATOM 389 NH1 ARG A 698 13.956 -4.461 -7.118 1.00 0.00 N ATOM 390 NH2 ARG A 698 12.931 -2.424 -7.373 1.00 0.00 N ATOM 0 H ARG A 698 10.497 -3.691 -3.276 1.00 0.00 H new ATOM 0 HA ARG A 698 11.683 -5.955 -2.056 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.580 -3.353 -3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.723 -4.209 -2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 698 14.160 -4.939 -4.454 1.00 0.00 H new ATOM 0 HG3 ARG A 698 13.320 -6.267 -3.679 1.00 0.00 H new ATOM 0 HD2 ARG A 698 12.308 -6.011 -5.829 1.00 0.00 H new ATOM 0 HD3 ARG A 698 11.156 -5.375 -4.672 1.00 0.00 H new ATOM 0 HE ARG A 698 11.406 -3.245 -5.587 1.00 0.00 H new ATOM 0 HH11 ARG A 698 14.015 -5.370 -6.658 1.00 0.00 H new ATOM 0 HH12 ARG A 698 14.629 -4.211 -7.843 1.00 0.00 H new ATOM 0 HH21 ARG A 698 12.200 -1.762 -7.110 1.00 0.00 H new ATOM 0 HH22 ARG A 698 13.605 -2.178 -8.098 1.00 0.00 H new ATOM 404 N HIS A 699 11.310 -3.296 -0.203 1.00 0.00 N ATOM 405 CA HIS A 699 11.419 -2.779 1.157 1.00 0.00 C ATOM 406 C HIS A 699 10.583 -3.612 2.124 1.00 0.00 C ATOM 407 O HIS A 699 10.964 -3.807 3.277 1.00 0.00 O ATOM 408 CB HIS A 699 10.972 -1.318 1.206 1.00 0.00 C ATOM 409 CG HIS A 699 10.882 -0.765 2.595 1.00 0.00 C ATOM 410 ND1 HIS A 699 11.981 -0.331 3.305 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.814 -0.576 3.405 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.594 0.100 4.493 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.283 -0.038 4.578 1.00 0.00 N ATOM 0 H HIS A 699 10.766 -2.709 -0.835 1.00 0.00 H new ATOM 0 HA HIS A 699 12.464 -2.842 1.461 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.671 -0.713 0.628 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.998 -1.228 0.724 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.785 -0.806 3.172 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.239 0.497 5.263 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.712 0.214 5.384 1.00 0.00 H new ATOM 421 N GLN A 700 9.443 -4.099 1.645 1.00 0.00 N ATOM 422 CA GLN A 700 8.553 -4.909 2.469 1.00 0.00 C ATOM 423 C GLN A 700 9.269 -6.155 2.980 1.00 0.00 C ATOM 424 O GLN A 700 8.865 -6.747 3.981 1.00 0.00 O ATOM 425 CB GLN A 700 7.311 -5.311 1.671 1.00 0.00 C ATOM 426 CG GLN A 700 6.383 -4.147 1.363 1.00 0.00 C ATOM 427 CD GLN A 700 5.111 -4.584 0.662 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.758 -5.764 0.672 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.415 -3.633 0.050 1.00 0.00 N ATOM 0 H GLN A 700 9.114 -3.947 0.692 1.00 0.00 H new ATOM 0 HA GLN A 700 8.247 -4.310 3.327 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.625 -5.773 0.735 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.759 -6.067 2.230 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.125 -3.638 2.291 1.00 0.00 H new ATOM 0 HG3 GLN A 700 6.908 -3.424 0.738 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.745 -2.668 0.067 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.550 -3.867 -0.437 1.00 0.00 H new ATOM 438 N ARG A 701 10.333 -6.546 2.287 1.00 0.00 N ATOM 439 CA ARG A 701 11.104 -7.723 2.670 1.00 0.00 C ATOM 440 C ARG A 701 11.505 -7.654 4.141 1.00 0.00 C ATOM 441 O ARG A 701 11.403 -8.640 4.870 1.00 0.00 O ATOM 442 CB ARG A 701 12.352 -7.848 1.795 1.00 0.00 C ATOM 443 CG ARG A 701 12.051 -8.241 0.358 1.00 0.00 C ATOM 444 CD ARG A 701 11.809 -9.736 0.228 1.00 0.00 C ATOM 445 NE ARG A 701 13.058 -10.493 0.211 1.00 0.00 N ATOM 446 CZ ARG A 701 13.126 -11.794 -0.052 1.00 0.00 C ATOM 447 NH1 ARG A 701 12.022 -12.478 -0.318 1.00 0.00 N ATOM 448 NH2 ARG A 701 14.300 -12.412 -0.049 1.00 0.00 N ATOM 0 H ARG A 701 10.681 -6.065 1.457 1.00 0.00 H new ATOM 0 HA ARG A 701 10.477 -8.602 2.523 1.00 0.00 H new ATOM 0 HB2 ARG A 701 12.885 -6.897 1.799 1.00 0.00 H new ATOM 0 HB3 ARG A 701 13.020 -8.589 2.233 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.174 -7.698 0.007 1.00 0.00 H new ATOM 0 HG3 ARG A 701 12.884 -7.949 -0.282 1.00 0.00 H new ATOM 0 HD2 ARG A 701 11.190 -10.077 1.058 1.00 0.00 H new ATOM 0 HD3 ARG A 701 11.252 -9.935 -0.688 1.00 0.00 H new ATOM 0 HE ARG A 701 13.926 -9.996 0.412 1.00 0.00 H new ATOM 0 HH11 ARG A 701 11.118 -12.006 -0.321 1.00 0.00 H new ATOM 0 HH12 ARG A 701 12.077 -13.476 -0.520 1.00 0.00 H new ATOM 0 HH21 ARG A 701 15.151 -11.889 0.155 1.00 0.00 H new ATOM 0 HH22 ARG A 701 14.351 -13.410 -0.251 1.00 0.00 H new ATOM 462 N VAL A 702 11.963 -6.482 4.570 1.00 0.00 N ATOM 463 CA VAL A 702 12.380 -6.284 5.953 1.00 0.00 C ATOM 464 C VAL A 702 11.254 -6.630 6.921 1.00 0.00 C ATOM 465 O VAL A 702 11.501 -7.048 8.053 1.00 0.00 O ATOM 466 CB VAL A 702 12.827 -4.831 6.202 1.00 0.00 C ATOM 467 CG1 VAL A 702 13.927 -4.436 5.227 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.642 -3.883 6.094 1.00 0.00 C ATOM 0 H VAL A 702 12.055 -5.655 3.980 1.00 0.00 H new ATOM 0 HA VAL A 702 13.224 -6.951 6.128 1.00 0.00 H new ATOM 0 HB VAL A 702 13.228 -4.761 7.213 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.230 -3.407 5.418 1.00 0.00 H new ATOM 0 HG12 VAL A 702 14.784 -5.097 5.358 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.556 -4.521 4.206 1.00 0.00 H new ATOM 0 HG21 VAL A 702 11.976 -2.861 6.273 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.209 -3.954 5.096 1.00 0.00 H new ATOM 0 HG23 VAL A 702 10.891 -4.154 6.836 1.00 0.00 H new ATOM 478 N HIS A 703 10.017 -6.453 6.469 1.00 0.00 N ATOM 479 CA HIS A 703 8.851 -6.748 7.295 1.00 0.00 C ATOM 480 C HIS A 703 8.268 -8.113 6.944 1.00 0.00 C ATOM 481 O HIS A 703 7.050 -8.285 6.889 1.00 0.00 O ATOM 482 CB HIS A 703 7.787 -5.665 7.118 1.00 0.00 C ATOM 483 CG HIS A 703 8.309 -4.275 7.310 1.00 0.00 C ATOM 484 ND1 HIS A 703 8.742 -3.795 8.528 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.469 -3.259 6.429 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.143 -2.544 8.389 1.00 0.00 C ATOM 487 NE2 HIS A 703 8.988 -2.195 7.124 1.00 0.00 N ATOM 0 H HIS A 703 9.796 -6.107 5.535 1.00 0.00 H new ATOM 0 HA HIS A 703 9.170 -6.766 8.337 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.358 -5.748 6.119 1.00 0.00 H new ATOM 0 HB3 HIS A 703 6.979 -5.842 7.828 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.232 -3.282 5.376 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.531 -1.914 9.175 1.00 0.00 H new ATOM 0 HE2 HIS A 703 9.217 -1.283 6.728 1.00 0.00 H new