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 164:sc= 0.803 USER MOD Set 1.2: A 686 CYS SG : rot -51:sc= 1.34 USER MOD Set 1.3: A 699 HIS : no HD1:sc= 0.336 K(o=0.42,f=-4.2!) USER MOD Set 1.4: A 703 HIS : no HE2:sc= -2.06 K(o=0.42,f=-0.26) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -1.63! C(o=-1.6!,f=-3!) USER MOD Single : A 684 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 688 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 691 SER OG : rot 180:sc= 0.00311 USER MOD Single : A 692 GLN : amide:sc= -0.44 X(o=-0.44,f=-0.45) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0.00492 USER MOD Single : A 694 SER OG : rot 180:sc= 0 USER MOD Single : A 695 LYS NZ :NH3+ 149:sc= -0.303 (180deg=-1.44!) USER MOD Single : A 700 GLN : amide:sc= -0.0782 K(o=-0.078,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -2.057 4.320 1.348 1.00 0.00 N ATOM 117 CA PRO A 680 -2.581 3.093 0.741 1.00 0.00 C ATOM 118 C PRO A 680 -1.486 2.070 0.463 1.00 0.00 C ATOM 119 O PRO A 680 -1.658 0.877 0.716 1.00 0.00 O ATOM 120 CB PRO A 680 -3.201 3.583 -0.571 1.00 0.00 C ATOM 121 CG PRO A 680 -2.461 4.836 -0.894 1.00 0.00 C ATOM 122 CD PRO A 680 -2.120 5.468 0.427 1.00 0.00 C ATOM 0 HA PRO A 680 -3.286 2.583 1.397 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -3.090 2.842 -1.363 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.269 3.771 -0.458 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.560 4.620 -1.467 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -3.072 5.505 -1.500 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.170 6.001 0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.877 6.189 0.735 1.00 0.00 H new ATOM 130 N TYR A 681 -0.359 2.543 -0.058 1.00 0.00 N ATOM 131 CA TYR A 681 0.764 1.668 -0.372 1.00 0.00 C ATOM 132 C TYR A 681 1.959 1.972 0.526 1.00 0.00 C ATOM 133 O TYR A 681 2.783 1.099 0.797 1.00 0.00 O ATOM 134 CB TYR A 681 1.163 1.823 -1.840 1.00 0.00 C ATOM 135 CG TYR A 681 1.533 3.239 -2.221 1.00 0.00 C ATOM 136 CD1 TYR A 681 2.794 3.749 -1.936 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.622 4.067 -2.865 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.137 5.042 -2.282 1.00 0.00 C ATOM 139 CE2 TYR A 681 0.957 5.361 -3.216 1.00 0.00 C ATOM 140 CZ TYR A 681 2.215 5.843 -2.922 1.00 0.00 C ATOM 141 OH TYR A 681 2.551 7.132 -3.268 1.00 0.00 O ATOM 0 H TYR A 681 -0.199 3.527 -0.272 1.00 0.00 H new ATOM 0 HA TYR A 681 0.451 0.639 -0.194 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.008 1.167 -2.049 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.337 1.490 -2.469 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.518 3.124 -1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.365 3.693 -3.095 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.121 5.423 -2.053 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.238 5.991 -3.718 1.00 0.00 H new ATOM 0 HH TYR A 681 1.790 7.560 -3.712 1.00 0.00 H new ATOM 151 N GLN A 682 2.045 3.217 0.985 1.00 0.00 N ATOM 152 CA GLN A 682 3.139 3.637 1.853 1.00 0.00 C ATOM 153 C GLN A 682 3.279 2.698 3.046 1.00 0.00 C ATOM 154 O GLN A 682 2.302 2.403 3.736 1.00 0.00 O ATOM 155 CB GLN A 682 2.910 5.069 2.340 1.00 0.00 C ATOM 156 CG GLN A 682 3.926 5.530 3.373 1.00 0.00 C ATOM 157 CD GLN A 682 3.845 7.019 3.646 1.00 0.00 C ATOM 158 OE1 GLN A 682 3.108 7.745 2.980 1.00 0.00 O ATOM 159 NE2 GLN A 682 4.606 7.482 4.631 1.00 0.00 N ATOM 0 H GLN A 682 1.371 3.952 0.770 1.00 0.00 H new ATOM 0 HA GLN A 682 4.062 3.600 1.275 1.00 0.00 H new ATOM 0 HB2 GLN A 682 2.942 5.744 1.485 1.00 0.00 H new ATOM 0 HB3 GLN A 682 1.910 5.143 2.768 1.00 0.00 H new ATOM 0 HG2 GLN A 682 3.766 4.985 4.303 1.00 0.00 H new ATOM 0 HG3 GLN A 682 4.929 5.282 3.026 1.00 0.00 H new ATOM 0 HE21 GLN A 682 5.203 6.844 5.158 1.00 0.00 H new ATOM 0 HE22 GLN A 682 4.594 8.476 4.861 1.00 0.00 H new ATOM 168 N CYS A 683 4.499 2.229 3.283 1.00 0.00 N ATOM 169 CA CYS A 683 4.768 1.322 4.392 1.00 0.00 C ATOM 170 C CYS A 683 4.267 1.908 5.709 1.00 0.00 C ATOM 171 O CYS A 683 4.578 3.048 6.051 1.00 0.00 O ATOM 172 CB CYS A 683 6.267 1.031 4.489 1.00 0.00 C ATOM 173 SG CYS A 683 6.704 -0.212 5.747 1.00 0.00 S ATOM 0 H CYS A 683 5.318 2.462 2.721 1.00 0.00 H new ATOM 0 HA CYS A 683 4.235 0.390 4.203 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.623 0.689 3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.793 1.959 4.713 1.00 0.00 H new ATOM 0 HG CYS A 683 7.909 -0.647 5.527 1.00 0.00 H new ATOM 178 N ASN A 684 3.488 1.120 6.443 1.00 0.00 N ATOM 179 CA ASN A 684 2.943 1.560 7.722 1.00 0.00 C ATOM 180 C ASN A 684 3.719 0.949 8.884 1.00 0.00 C ATOM 181 O ASN A 684 3.772 1.516 9.975 1.00 0.00 O ATOM 182 CB ASN A 684 1.464 1.182 7.827 1.00 0.00 C ATOM 183 CG ASN A 684 0.743 1.292 6.497 1.00 0.00 C ATOM 184 OD1 ASN A 684 0.559 2.388 5.967 1.00 0.00 O ATOM 185 ND2 ASN A 684 0.331 0.154 5.952 1.00 0.00 N ATOM 0 H ASN A 684 3.220 0.173 6.174 1.00 0.00 H new ATOM 0 HA ASN A 684 3.039 2.644 7.775 1.00 0.00 H new ATOM 0 HB2 ASN A 684 1.378 0.162 8.200 1.00 0.00 H new ATOM 0 HB3 ASN A 684 0.977 1.830 8.556 1.00 0.00 H new ATOM 0 HD21 ASN A 684 -0.160 0.165 5.058 1.00 0.00 H new ATOM 0 HD22 ASN A 684 0.506 -0.732 6.427 1.00 0.00 H new ATOM 192 N GLU A 685 4.321 -0.212 8.641 1.00 0.00 N ATOM 193 CA GLU A 685 5.094 -0.900 9.668 1.00 0.00 C ATOM 194 C GLU A 685 6.130 0.034 10.287 1.00 0.00 C ATOM 195 O GLU A 685 6.170 0.217 11.504 1.00 0.00 O ATOM 196 CB GLU A 685 5.788 -2.129 9.077 1.00 0.00 C ATOM 197 CG GLU A 685 4.826 -3.146 8.486 1.00 0.00 C ATOM 198 CD GLU A 685 4.204 -4.042 9.540 1.00 0.00 C ATOM 199 OE1 GLU A 685 4.930 -4.890 10.099 1.00 0.00 O ATOM 200 OE2 GLU A 685 2.993 -3.895 9.804 1.00 0.00 O ATOM 0 H GLU A 685 4.288 -0.695 7.743 1.00 0.00 H new ATOM 0 HA GLU A 685 4.406 -1.221 10.450 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.483 -1.806 8.302 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.380 -2.611 9.855 1.00 0.00 H new ATOM 0 HG2 GLU A 685 4.036 -2.623 7.947 1.00 0.00 H new ATOM 0 HG3 GLU A 685 5.355 -3.761 7.758 1.00 0.00 H new ATOM 207 N CYS A 686 6.967 0.624 9.439 1.00 0.00 N ATOM 208 CA CYS A 686 8.005 1.538 9.901 1.00 0.00 C ATOM 209 C CYS A 686 7.650 2.982 9.555 1.00 0.00 C ATOM 210 O CYS A 686 8.068 3.915 10.239 1.00 0.00 O ATOM 211 CB CYS A 686 9.353 1.169 9.278 1.00 0.00 C ATOM 212 SG CYS A 686 9.424 1.395 7.472 1.00 0.00 S ATOM 0 H CYS A 686 6.946 0.485 8.429 1.00 0.00 H new ATOM 0 HA CYS A 686 8.077 1.449 10.985 1.00 0.00 H new ATOM 0 HB2 CYS A 686 10.133 1.775 9.740 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.577 0.128 9.512 1.00 0.00 H new ATOM 0 HG CYS A 686 8.404 0.807 6.921 1.00 0.00 H new ATOM 217 N GLY A 687 6.876 3.156 8.488 1.00 0.00 N ATOM 218 CA GLY A 687 6.478 4.487 8.070 1.00 0.00 C ATOM 219 C GLY A 687 7.415 5.073 7.032 1.00 0.00 C ATOM 220 O GLY A 687 7.888 6.201 7.177 1.00 0.00 O ATOM 0 H GLY A 687 6.518 2.399 7.906 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.468 4.450 7.663 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.447 5.144 8.939 1.00 0.00 H new ATOM 224 N LYS A 688 7.685 4.306 5.981 1.00 0.00 N ATOM 225 CA LYS A 688 8.572 4.754 4.914 1.00 0.00 C ATOM 226 C LYS A 688 7.854 4.741 3.568 1.00 0.00 C ATOM 227 O LYS A 688 7.165 3.778 3.232 1.00 0.00 O ATOM 228 CB LYS A 688 9.816 3.865 4.849 1.00 0.00 C ATOM 229 CG LYS A 688 10.946 4.459 4.026 1.00 0.00 C ATOM 230 CD LYS A 688 12.294 3.896 4.441 1.00 0.00 C ATOM 231 CE LYS A 688 12.791 4.531 5.731 1.00 0.00 C ATOM 232 NZ LYS A 688 13.960 3.802 6.294 1.00 0.00 N ATOM 0 H LYS A 688 7.302 3.370 5.845 1.00 0.00 H new ATOM 0 HA LYS A 688 8.876 5.777 5.134 1.00 0.00 H new ATOM 0 HB2 LYS A 688 10.174 3.680 5.862 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.540 2.898 4.427 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.775 4.253 2.969 1.00 0.00 H new ATOM 0 HG3 LYS A 688 10.952 5.543 4.143 1.00 0.00 H new ATOM 0 HD2 LYS A 688 12.214 2.817 4.573 1.00 0.00 H new ATOM 0 HD3 LYS A 688 13.021 4.067 3.647 1.00 0.00 H new ATOM 0 HE2 LYS A 688 13.067 5.568 5.542 1.00 0.00 H new ATOM 0 HE3 LYS A 688 11.984 4.544 6.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 14.268 4.266 7.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 13.690 2.819 6.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 14.739 3.811 5.605 1.00 0.00 H new ATOM 246 N ALA A 689 8.020 5.814 2.803 1.00 0.00 N ATOM 247 CA ALA A 689 7.391 5.923 1.493 1.00 0.00 C ATOM 248 C ALA A 689 8.431 5.883 0.379 1.00 0.00 C ATOM 249 O ALA A 689 9.601 6.201 0.596 1.00 0.00 O ATOM 250 CB ALA A 689 6.570 7.202 1.406 1.00 0.00 C ATOM 0 H ALA A 689 8.585 6.621 3.068 1.00 0.00 H new ATOM 0 HA ALA A 689 6.727 5.068 1.365 1.00 0.00 H new ATOM 0 HB1 ALA A 689 6.106 7.270 0.422 1.00 0.00 H new ATOM 0 HB2 ALA A 689 5.795 7.190 2.173 1.00 0.00 H new ATOM 0 HB3 ALA A 689 7.220 8.063 1.561 1.00 0.00 H new ATOM 256 N PHE A 690 7.999 5.491 -0.815 1.00 0.00 N ATOM 257 CA PHE A 690 8.894 5.408 -1.963 1.00 0.00 C ATOM 258 C PHE A 690 8.258 6.045 -3.195 1.00 0.00 C ATOM 259 O PHE A 690 7.037 6.043 -3.349 1.00 0.00 O ATOM 260 CB PHE A 690 9.248 3.948 -2.256 1.00 0.00 C ATOM 261 CG PHE A 690 10.113 3.319 -1.201 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.573 2.928 0.013 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.466 3.118 -1.425 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.366 2.348 0.986 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.263 2.538 -0.456 1.00 0.00 C ATOM 266 CZ PHE A 690 11.713 2.154 0.751 1.00 0.00 C ATOM 0 H PHE A 690 7.034 5.226 -1.013 1.00 0.00 H new ATOM 0 HA PHE A 690 9.806 5.955 -1.722 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.328 3.371 -2.352 1.00 0.00 H new ATOM 0 HB3 PHE A 690 9.761 3.892 -3.216 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.520 3.078 0.202 1.00 0.00 H new ATOM 0 HD2 PHE A 690 11.902 3.418 -2.367 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.933 2.047 1.928 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.316 2.385 -0.643 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.335 1.703 1.510 1.00 0.00 H new ATOM 276 N SER A 691 9.096 6.591 -4.071 1.00 0.00 N ATOM 277 CA SER A 691 8.617 7.237 -5.287 1.00 0.00 C ATOM 278 C SER A 691 7.736 6.288 -6.095 1.00 0.00 C ATOM 279 O SER A 691 6.662 6.667 -6.560 1.00 0.00 O ATOM 280 CB SER A 691 9.798 7.705 -6.140 1.00 0.00 C ATOM 281 OG SER A 691 10.806 6.711 -6.205 1.00 0.00 O ATOM 0 H SER A 691 10.110 6.599 -3.961 1.00 0.00 H new ATOM 0 HA SER A 691 8.020 8.103 -4.999 1.00 0.00 H new ATOM 0 HB2 SER A 691 9.452 7.943 -7.146 1.00 0.00 H new ATOM 0 HB3 SER A 691 10.213 8.621 -5.720 1.00 0.00 H new ATOM 0 HG SER A 691 11.549 7.034 -6.757 1.00 0.00 H new ATOM 287 N GLN A 692 8.201 5.053 -6.257 1.00 0.00 N ATOM 288 CA GLN A 692 7.457 4.050 -7.009 1.00 0.00 C ATOM 289 C GLN A 692 7.179 2.821 -6.150 1.00 0.00 C ATOM 290 O GLN A 692 7.986 2.451 -5.297 1.00 0.00 O ATOM 291 CB GLN A 692 8.231 3.645 -8.265 1.00 0.00 C ATOM 292 CG GLN A 692 7.340 3.180 -9.405 1.00 0.00 C ATOM 293 CD GLN A 692 6.318 4.224 -9.811 1.00 0.00 C ATOM 294 OE1 GLN A 692 6.657 5.385 -10.041 1.00 0.00 O ATOM 295 NE2 GLN A 692 5.058 3.816 -9.900 1.00 0.00 N ATOM 0 H GLN A 692 9.089 4.724 -5.878 1.00 0.00 H new ATOM 0 HA GLN A 692 6.503 4.487 -7.304 1.00 0.00 H new ATOM 0 HB2 GLN A 692 8.827 4.492 -8.603 1.00 0.00 H new ATOM 0 HB3 GLN A 692 8.928 2.846 -8.011 1.00 0.00 H new ATOM 0 HG2 GLN A 692 7.959 2.930 -10.266 1.00 0.00 H new ATOM 0 HG3 GLN A 692 6.823 2.267 -9.108 1.00 0.00 H new ATOM 0 HE21 GLN A 692 4.821 2.844 -9.700 1.00 0.00 H new ATOM 0 HE22 GLN A 692 4.326 4.474 -10.168 1.00 0.00 H new ATOM 304 N THR A 693 6.030 2.192 -6.380 1.00 0.00 N ATOM 305 CA THR A 693 5.645 1.006 -5.626 1.00 0.00 C ATOM 306 C THR A 693 6.636 -0.131 -5.846 1.00 0.00 C ATOM 307 O THR A 693 6.789 -1.008 -4.995 1.00 0.00 O ATOM 308 CB THR A 693 4.235 0.525 -6.018 1.00 0.00 C ATOM 309 OG1 THR A 693 4.084 0.557 -7.441 1.00 0.00 O ATOM 310 CG2 THR A 693 3.168 1.394 -5.370 1.00 0.00 C ATOM 0 H THR A 693 5.351 2.485 -7.082 1.00 0.00 H new ATOM 0 HA THR A 693 5.646 1.287 -4.573 1.00 0.00 H new ATOM 0 HB THR A 693 4.113 -0.498 -5.664 1.00 0.00 H new ATOM 0 HG1 THR A 693 3.186 0.248 -7.682 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.181 1.036 -5.661 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.267 1.344 -4.286 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.291 2.426 -5.698 1.00 0.00 H new ATOM 318 N SER A 694 7.309 -0.111 -6.992 1.00 0.00 N ATOM 319 CA SER A 694 8.284 -1.143 -7.325 1.00 0.00 C ATOM 320 C SER A 694 9.301 -1.311 -6.201 1.00 0.00 C ATOM 321 O SER A 694 9.407 -2.380 -5.598 1.00 0.00 O ATOM 322 CB SER A 694 9.002 -0.793 -8.630 1.00 0.00 C ATOM 323 OG SER A 694 10.274 -1.415 -8.695 1.00 0.00 O ATOM 0 H SER A 694 7.197 0.609 -7.706 1.00 0.00 H new ATOM 0 HA SER A 694 7.751 -2.085 -7.453 1.00 0.00 H new ATOM 0 HB2 SER A 694 8.395 -1.109 -9.479 1.00 0.00 H new ATOM 0 HB3 SER A 694 9.118 0.288 -8.706 1.00 0.00 H new ATOM 0 HG SER A 694 10.712 -1.177 -9.539 1.00 0.00 H new ATOM 329 N LYS A 695 10.049 -0.248 -5.924 1.00 0.00 N ATOM 330 CA LYS A 695 11.058 -0.275 -4.872 1.00 0.00 C ATOM 331 C LYS A 695 10.422 -0.563 -3.515 1.00 0.00 C ATOM 332 O LYS A 695 11.041 -1.180 -2.647 1.00 0.00 O ATOM 333 CB LYS A 695 11.809 1.057 -4.823 1.00 0.00 C ATOM 334 CG LYS A 695 12.496 1.417 -6.129 1.00 0.00 C ATOM 335 CD LYS A 695 13.803 0.660 -6.298 1.00 0.00 C ATOM 336 CE LYS A 695 14.964 1.403 -5.654 1.00 0.00 C ATOM 337 NZ LYS A 695 15.088 1.089 -4.204 1.00 0.00 N ATOM 0 H LYS A 695 9.975 0.644 -6.414 1.00 0.00 H new ATOM 0 HA LYS A 695 11.763 -1.074 -5.100 1.00 0.00 H new ATOM 0 HB2 LYS A 695 11.109 1.850 -4.560 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.555 1.015 -4.029 1.00 0.00 H new ATOM 0 HG2 LYS A 695 11.833 1.191 -6.964 1.00 0.00 H new ATOM 0 HG3 LYS A 695 12.689 2.489 -6.156 1.00 0.00 H new ATOM 0 HD2 LYS A 695 13.711 -0.331 -5.852 1.00 0.00 H new ATOM 0 HD3 LYS A 695 14.006 0.515 -7.359 1.00 0.00 H new ATOM 0 HE2 LYS A 695 15.891 1.139 -6.163 1.00 0.00 H new ATOM 0 HE3 LYS A 695 14.824 2.476 -5.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 16.087 1.144 -3.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 14.534 1.774 -3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 14.730 0.129 -4.025 1.00 0.00 H new ATOM 351 N LEU A 696 9.185 -0.114 -3.340 1.00 0.00 N ATOM 352 CA LEU A 696 8.464 -0.325 -2.089 1.00 0.00 C ATOM 353 C LEU A 696 8.211 -1.810 -1.850 1.00 0.00 C ATOM 354 O LEU A 696 8.308 -2.292 -0.722 1.00 0.00 O ATOM 355 CB LEU A 696 7.136 0.434 -2.109 1.00 0.00 C ATOM 356 CG LEU A 696 6.148 0.087 -0.994 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.695 0.520 0.357 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.797 0.736 -1.258 1.00 0.00 C ATOM 0 H LEU A 696 8.660 0.399 -4.048 1.00 0.00 H new ATOM 0 HA LEU A 696 9.080 0.055 -1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.350 1.502 -2.058 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.650 0.251 -3.068 1.00 0.00 H new ATOM 0 HG LEU A 696 6.012 -0.994 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 696 5.979 0.265 1.138 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.638 0.008 0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.861 1.597 0.354 1.00 0.00 H new ATOM 0 HD21 LEU A 696 4.106 0.478 -0.455 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.916 1.819 -1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.400 0.376 -2.207 1.00 0.00 H new ATOM 370 N ALA A 697 7.888 -2.529 -2.920 1.00 0.00 N ATOM 371 CA ALA A 697 7.625 -3.960 -2.827 1.00 0.00 C ATOM 372 C ALA A 697 8.797 -4.693 -2.183 1.00 0.00 C ATOM 373 O ALA A 697 8.605 -5.594 -1.368 1.00 0.00 O ATOM 374 CB ALA A 697 7.334 -4.534 -4.206 1.00 0.00 C ATOM 0 H ALA A 697 7.802 -2.144 -3.861 1.00 0.00 H new ATOM 0 HA ALA A 697 6.749 -4.103 -2.194 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.140 -5.603 -4.121 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.460 -4.039 -4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.194 -4.372 -4.856 1.00 0.00 H new ATOM 380 N ARG A 698 10.011 -4.300 -2.556 1.00 0.00 N ATOM 381 CA ARG A 698 11.214 -4.921 -2.017 1.00 0.00 C ATOM 382 C ARG A 698 11.448 -4.490 -0.572 1.00 0.00 C ATOM 383 O ARG A 698 11.957 -5.261 0.243 1.00 0.00 O ATOM 384 CB ARG A 698 12.430 -4.557 -2.871 1.00 0.00 C ATOM 385 CG ARG A 698 12.596 -5.437 -4.099 1.00 0.00 C ATOM 386 CD ARG A 698 11.450 -5.247 -5.080 1.00 0.00 C ATOM 387 NE ARG A 698 11.792 -5.716 -6.420 1.00 0.00 N ATOM 388 CZ ARG A 698 10.917 -5.801 -7.415 1.00 0.00 C ATOM 389 NH1 ARG A 698 9.653 -5.450 -7.223 1.00 0.00 N ATOM 390 NH2 ARG A 698 11.305 -6.238 -8.607 1.00 0.00 N ATOM 0 H ARG A 698 10.187 -3.554 -3.229 1.00 0.00 H new ATOM 0 HA ARG A 698 11.074 -6.002 -2.039 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.343 -3.518 -3.188 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.329 -4.629 -2.258 1.00 0.00 H new ATOM 0 HG2 ARG A 698 13.540 -5.203 -4.591 1.00 0.00 H new ATOM 0 HG3 ARG A 698 12.646 -6.482 -3.795 1.00 0.00 H new ATOM 0 HD2 ARG A 698 10.573 -5.785 -4.721 1.00 0.00 H new ATOM 0 HD3 ARG A 698 11.181 -4.192 -5.123 1.00 0.00 H new ATOM 0 HE ARG A 698 12.757 -5.994 -6.602 1.00 0.00 H new ATOM 0 HH11 ARG A 698 9.350 -5.113 -6.309 1.00 0.00 H new ATOM 0 HH12 ARG A 698 8.983 -5.516 -7.989 1.00 0.00 H new ATOM 0 HH21 ARG A 698 12.276 -6.509 -8.759 1.00 0.00 H new ATOM 0 HH22 ARG A 698 10.632 -6.303 -9.370 1.00 0.00 H new ATOM 404 N HIS A 699 11.073 -3.253 -0.261 1.00 0.00 N ATOM 405 CA HIS A 699 11.241 -2.719 1.086 1.00 0.00 C ATOM 406 C HIS A 699 10.479 -3.562 2.104 1.00 0.00 C ATOM 407 O HIS A 699 10.917 -3.723 3.243 1.00 0.00 O ATOM 408 CB HIS A 699 10.761 -1.269 1.146 1.00 0.00 C ATOM 409 CG HIS A 699 10.729 -0.705 2.533 1.00 0.00 C ATOM 410 ND1 HIS A 699 11.849 -0.219 3.175 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.703 -0.550 3.402 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.513 0.209 4.379 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.216 0.019 4.542 1.00 0.00 N ATOM 0 H HIS A 699 10.651 -2.602 -0.923 1.00 0.00 H new ATOM 0 HA HIS A 699 12.302 -2.753 1.334 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.414 -0.653 0.527 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.762 -1.208 0.715 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.672 -0.823 3.231 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.185 0.641 5.106 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.682 0.256 5.378 1.00 0.00 H new ATOM 421 N GLN A 700 9.336 -4.096 1.686 1.00 0.00 N ATOM 422 CA GLN A 700 8.512 -4.921 2.562 1.00 0.00 C ATOM 423 C GLN A 700 9.297 -6.125 3.072 1.00 0.00 C ATOM 424 O GLN A 700 8.963 -6.703 4.106 1.00 0.00 O ATOM 425 CB GLN A 700 7.257 -5.390 1.825 1.00 0.00 C ATOM 426 CG GLN A 700 6.171 -4.330 1.736 1.00 0.00 C ATOM 427 CD GLN A 700 5.238 -4.349 2.931 1.00 0.00 C ATOM 428 OE1 GLN A 700 5.347 -5.210 3.804 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.314 -3.397 2.975 1.00 0.00 N ATOM 0 H GLN A 700 8.959 -3.972 0.746 1.00 0.00 H new ATOM 0 HA GLN A 700 8.216 -4.314 3.418 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.533 -5.701 0.817 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.855 -6.268 2.331 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.634 -3.346 1.657 1.00 0.00 H new ATOM 0 HG3 GLN A 700 5.592 -4.484 0.825 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.260 -2.703 2.229 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.658 -3.359 3.755 1.00 0.00 H new ATOM 438 N ARG A 701 10.341 -6.498 2.339 1.00 0.00 N ATOM 439 CA ARG A 701 11.172 -7.635 2.716 1.00 0.00 C ATOM 440 C ARG A 701 11.640 -7.510 4.163 1.00 0.00 C ATOM 441 O ARG A 701 11.582 -8.470 4.931 1.00 0.00 O ATOM 442 CB ARG A 701 12.381 -7.741 1.785 1.00 0.00 C ATOM 443 CG ARG A 701 12.025 -8.167 0.370 1.00 0.00 C ATOM 444 CD ARG A 701 11.809 -9.670 0.278 1.00 0.00 C ATOM 445 NE ARG A 701 13.059 -10.389 0.042 1.00 0.00 N ATOM 446 CZ ARG A 701 13.115 -11.666 -0.317 1.00 0.00 C ATOM 447 NH1 ARG A 701 11.998 -12.361 -0.483 1.00 0.00 N ATOM 448 NH2 ARG A 701 14.290 -12.250 -0.513 1.00 0.00 N ATOM 0 H ARG A 701 10.631 -6.029 1.481 1.00 0.00 H new ATOM 0 HA ARG A 701 10.571 -8.539 2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 701 12.886 -6.776 1.748 1.00 0.00 H new ATOM 0 HB3 ARG A 701 13.089 -8.456 2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.122 -7.648 0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 701 12.822 -7.870 -0.312 1.00 0.00 H new ATOM 0 HD2 ARG A 701 11.354 -10.028 1.201 1.00 0.00 H new ATOM 0 HD3 ARG A 701 11.108 -9.887 -0.528 1.00 0.00 H new ATOM 0 HE ARG A 701 13.936 -9.882 0.159 1.00 0.00 H new ATOM 0 HH11 ARG A 701 11.093 -11.915 -0.335 1.00 0.00 H new ATOM 0 HH12 ARG A 701 12.044 -13.342 -0.759 1.00 0.00 H new ATOM 0 HH21 ARG A 701 15.151 -11.718 -0.388 1.00 0.00 H new ATOM 0 HH22 ARG A 701 14.332 -13.231 -0.789 1.00 0.00 H new ATOM 462 N VAL A 702 12.105 -6.319 4.528 1.00 0.00 N ATOM 463 CA VAL A 702 12.583 -6.068 5.882 1.00 0.00 C ATOM 464 C VAL A 702 11.551 -6.499 6.918 1.00 0.00 C ATOM 465 O VAL A 702 11.900 -6.896 8.030 1.00 0.00 O ATOM 466 CB VAL A 702 12.914 -4.579 6.093 1.00 0.00 C ATOM 467 CG1 VAL A 702 13.916 -4.102 5.053 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.646 -3.740 6.048 1.00 0.00 C ATOM 0 H VAL A 702 12.161 -5.513 3.905 1.00 0.00 H new ATOM 0 HA VAL A 702 13.491 -6.657 6.011 1.00 0.00 H new ATOM 0 HB VAL A 702 13.365 -4.461 7.078 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.138 -3.048 5.218 1.00 0.00 H new ATOM 0 HG12 VAL A 702 14.834 -4.684 5.139 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.495 -4.233 4.056 1.00 0.00 H new ATOM 0 HG21 VAL A 702 11.899 -2.690 6.199 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.164 -3.861 5.078 1.00 0.00 H new ATOM 0 HG23 VAL A 702 10.966 -4.066 6.835 1.00 0.00 H new ATOM 478 N HIS A 703 10.278 -6.419 6.546 1.00 0.00 N ATOM 479 CA HIS A 703 9.193 -6.803 7.442 1.00 0.00 C ATOM 480 C HIS A 703 8.701 -8.212 7.128 1.00 0.00 C ATOM 481 O HIS A 703 7.501 -8.487 7.173 1.00 0.00 O ATOM 482 CB HIS A 703 8.036 -5.809 7.332 1.00 0.00 C ATOM 483 CG HIS A 703 8.469 -4.377 7.394 1.00 0.00 C ATOM 484 ND1 HIS A 703 8.960 -3.788 8.540 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.484 -3.415 6.442 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.257 -2.525 8.291 1.00 0.00 C ATOM 487 NE2 HIS A 703 8.978 -2.273 7.025 1.00 0.00 N ATOM 0 H HIS A 703 9.972 -6.092 5.630 1.00 0.00 H new ATOM 0 HA HIS A 703 9.576 -6.791 8.462 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.509 -5.980 6.394 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.326 -6.000 8.136 1.00 0.00 H new ATOM 0 HD1 HIS A 703 9.076 -4.255 9.440 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.167 -3.525 5.415 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.660 -1.819 9.002 1.00 0.00 H new