USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 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 599 CYS SG : rot 80:sc= -1.69 USER MOD Set 1.2: A 602 CYS SG : rot -160:sc= -1.15 USER MOD Set 1.3: A 615 HIS : no HE2:sc= -4.66 K(o=-7.6,f=-9.8) USER MOD Set 1.4: A 619 HIS : no HD1:sc= -0.0484 K(o=-7.6,f=-14!) USER MOD Single : A 604 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 607 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 609 SER OG : rot 180:sc= 0 USER MOD Single : A 611 HIS : no HD1:sc= -0.033 X(o=-0.033,f=-0.15) USER MOD Single : A 613 SER OG : rot 180:sc= 0 USER MOD Single : A 614 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0495) USER MOD Single : A 617 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 618 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.537 2.890 -2.047 1.00 0.00 N ATOM 78 CA CYS A 599 3.084 3.205 -0.696 1.00 0.00 C ATOM 79 C CYS A 599 3.818 4.427 -0.147 1.00 0.00 C ATOM 80 O CYS A 599 5.043 4.511 -0.229 1.00 0.00 O ATOM 81 CB CYS A 599 3.305 2.007 0.227 1.00 0.00 C ATOM 82 SG CYS A 599 1.825 1.501 1.131 1.00 0.00 S ATOM 0 HA CYS A 599 2.019 3.432 -0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 599 3.663 1.165 -0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.091 2.251 0.942 1.00 0.00 H new ATOM 0 HG CYS A 599 1.064 0.789 0.354 1.00 0.00 H new ATOM 87 N PRO A 600 3.079 5.395 0.424 1.00 0.00 N ATOM 88 CA PRO A 600 3.672 6.609 0.985 1.00 0.00 C ATOM 89 C PRO A 600 4.255 6.384 2.378 1.00 0.00 C ATOM 90 O PRO A 600 5.033 7.199 2.874 1.00 0.00 O ATOM 91 CB PRO A 600 2.486 7.567 1.050 1.00 0.00 C ATOM 92 CG PRO A 600 1.305 6.684 1.270 1.00 0.00 C ATOM 93 CD PRO A 600 1.609 5.385 0.567 1.00 0.00 C ATOM 0 HA PRO A 600 4.508 6.974 0.388 1.00 0.00 H new ATOM 0 HB2 PRO A 600 2.601 8.286 1.861 1.00 0.00 H new ATOM 0 HB3 PRO A 600 2.387 8.140 0.128 1.00 0.00 H new ATOM 0 HG2 PRO A 600 1.136 6.520 2.334 1.00 0.00 H new ATOM 0 HG3 PRO A 600 0.399 7.140 0.870 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.270 4.527 1.148 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.114 5.330 -0.402 1.00 0.00 H new ATOM 101 N GLU A 601 3.871 5.276 3.007 1.00 0.00 N ATOM 102 CA GLU A 601 4.353 4.950 4.345 1.00 0.00 C ATOM 103 C GLU A 601 5.624 4.104 4.287 1.00 0.00 C ATOM 104 O GLU A 601 6.427 4.113 5.220 1.00 0.00 O ATOM 105 CB GLU A 601 3.270 4.207 5.130 1.00 0.00 C ATOM 106 CG GLU A 601 2.023 5.039 5.382 1.00 0.00 C ATOM 107 CD GLU A 601 0.764 4.197 5.443 1.00 0.00 C ATOM 108 OE1 GLU A 601 0.476 3.488 4.456 1.00 0.00 O ATOM 109 OE2 GLU A 601 0.065 4.249 6.477 1.00 0.00 O ATOM 0 H GLU A 601 3.228 4.590 2.612 1.00 0.00 H new ATOM 0 HA GLU A 601 4.590 5.886 4.852 1.00 0.00 H new ATOM 0 HB2 GLU A 601 2.991 3.306 4.584 1.00 0.00 H new ATOM 0 HB3 GLU A 601 3.682 3.886 6.087 1.00 0.00 H new ATOM 0 HG2 GLU A 601 2.137 5.584 6.319 1.00 0.00 H new ATOM 0 HG3 GLU A 601 1.921 5.782 4.592 1.00 0.00 H new ATOM 116 N CYS A 602 5.801 3.373 3.190 1.00 0.00 N ATOM 117 CA CYS A 602 6.976 2.525 3.023 1.00 0.00 C ATOM 118 C CYS A 602 7.558 2.677 1.620 1.00 0.00 C ATOM 119 O CYS A 602 6.994 3.375 0.778 1.00 0.00 O ATOM 120 CB CYS A 602 6.616 1.060 3.293 1.00 0.00 C ATOM 121 SG CYS A 602 5.523 0.318 2.058 1.00 0.00 S ATOM 0 H CYS A 602 5.148 3.351 2.407 1.00 0.00 H new ATOM 0 HA CYS A 602 7.731 2.840 3.743 1.00 0.00 H new ATOM 0 HB2 CYS A 602 7.535 0.476 3.344 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.139 0.990 4.271 1.00 0.00 H new ATOM 0 HG CYS A 602 4.949 -0.734 2.562 1.00 0.00 H new ATOM 126 N PRO A 603 8.701 2.026 1.350 1.00 0.00 N ATOM 127 CA PRO A 603 9.359 2.091 0.056 1.00 0.00 C ATOM 128 C PRO A 603 8.889 0.995 -0.897 1.00 0.00 C ATOM 129 O PRO A 603 9.153 1.050 -2.098 1.00 0.00 O ATOM 130 CB PRO A 603 10.830 1.900 0.421 1.00 0.00 C ATOM 131 CG PRO A 603 10.832 1.094 1.687 1.00 0.00 C ATOM 132 CD PRO A 603 9.446 1.176 2.287 1.00 0.00 C ATOM 0 HA PRO A 603 9.147 3.020 -0.473 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.367 1.382 -0.374 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.325 2.860 0.567 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.098 0.058 1.480 1.00 0.00 H new ATOM 0 HG3 PRO A 603 11.574 1.481 2.385 1.00 0.00 H new ATOM 0 HD2 PRO A 603 8.992 0.189 2.378 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.469 1.610 3.287 1.00 0.00 H new ATOM 140 N LYS A 604 8.188 0.000 -0.357 1.00 0.00 N ATOM 141 CA LYS A 604 7.682 -1.103 -1.165 1.00 0.00 C ATOM 142 C LYS A 604 6.732 -0.592 -2.244 1.00 0.00 C ATOM 143 O LYS A 604 5.962 0.341 -2.015 1.00 0.00 O ATOM 144 CB LYS A 604 6.965 -2.124 -0.280 1.00 0.00 C ATOM 145 CG LYS A 604 7.889 -2.845 0.688 1.00 0.00 C ATOM 146 CD LYS A 604 7.190 -3.151 2.002 1.00 0.00 C ATOM 147 CE LYS A 604 7.777 -4.383 2.672 1.00 0.00 C ATOM 148 NZ LYS A 604 7.274 -4.553 4.063 1.00 0.00 N ATOM 0 H LYS A 604 7.959 -0.063 0.635 1.00 0.00 H new ATOM 0 HA LYS A 604 8.530 -1.586 -1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.184 -1.617 0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.472 -2.860 -0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 604 8.239 -3.773 0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 604 8.770 -2.231 0.877 1.00 0.00 H new ATOM 0 HD2 LYS A 604 7.279 -2.295 2.671 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.126 -3.306 1.822 1.00 0.00 H new ATOM 0 HE2 LYS A 604 7.529 -5.268 2.086 1.00 0.00 H new ATOM 0 HE3 LYS A 604 8.864 -4.305 2.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 7.698 -5.404 4.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 7.533 -3.720 4.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 6.239 -4.653 4.048 1.00 0.00 H new ATOM 162 N ARG A 605 6.793 -1.207 -3.421 1.00 0.00 N ATOM 163 CA ARG A 605 5.938 -0.812 -4.535 1.00 0.00 C ATOM 164 C ARG A 605 5.218 -2.020 -5.125 1.00 0.00 C ATOM 165 O ARG A 605 5.705 -3.148 -5.042 1.00 0.00 O ATOM 166 CB ARG A 605 6.765 -0.117 -5.617 1.00 0.00 C ATOM 167 CG ARG A 605 7.468 1.140 -5.131 1.00 0.00 C ATOM 168 CD ARG A 605 8.831 1.306 -5.783 1.00 0.00 C ATOM 169 NE ARG A 605 9.861 0.522 -5.107 1.00 0.00 N ATOM 170 CZ ARG A 605 11.071 0.295 -5.612 1.00 0.00 C ATOM 171 NH1 ARG A 605 11.408 0.791 -6.796 1.00 0.00 N ATOM 172 NH2 ARG A 605 11.949 -0.429 -4.930 1.00 0.00 N ATOM 0 H ARG A 605 7.425 -1.980 -3.628 1.00 0.00 H new ATOM 0 HA ARG A 605 5.189 -0.116 -4.157 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.510 -0.816 -5.998 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.113 0.141 -6.452 1.00 0.00 H new ATOM 0 HG2 ARG A 605 6.850 2.011 -5.351 1.00 0.00 H new ATOM 0 HG3 ARG A 605 7.585 1.097 -4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.772 1.002 -6.828 1.00 0.00 H new ATOM 0 HD3 ARG A 605 9.112 2.359 -5.772 1.00 0.00 H new ATOM 0 HE ARG A 605 9.640 0.125 -4.194 1.00 0.00 H new ATOM 0 HH11 ARG A 605 10.738 1.350 -7.324 1.00 0.00 H new ATOM 0 HH12 ARG A 605 12.337 0.613 -7.178 1.00 0.00 H new ATOM 0 HH21 ARG A 605 11.696 -0.811 -4.019 1.00 0.00 H new ATOM 0 HH22 ARG A 605 12.877 -0.603 -5.317 1.00 0.00 H new ATOM 186 N PHE A 606 4.055 -1.777 -5.722 1.00 0.00 N ATOM 187 CA PHE A 606 3.268 -2.845 -6.326 1.00 0.00 C ATOM 188 C PHE A 606 2.777 -2.442 -7.713 1.00 0.00 C ATOM 189 O PHE A 606 2.807 -1.265 -8.074 1.00 0.00 O ATOM 190 CB PHE A 606 2.078 -3.200 -5.431 1.00 0.00 C ATOM 191 CG PHE A 606 2.456 -3.420 -3.994 1.00 0.00 C ATOM 192 CD1 PHE A 606 3.556 -4.196 -3.665 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.714 -2.849 -2.973 1.00 0.00 C ATOM 194 CE1 PHE A 606 3.908 -4.399 -2.344 1.00 0.00 C ATOM 195 CE2 PHE A 606 2.061 -3.049 -1.650 1.00 0.00 C ATOM 196 CZ PHE A 606 3.159 -3.825 -1.336 1.00 0.00 C ATOM 0 H PHE A 606 3.637 -0.850 -5.800 1.00 0.00 H new ATOM 0 HA PHE A 606 3.909 -3.721 -6.429 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.340 -2.400 -5.486 1.00 0.00 H new ATOM 0 HB3 PHE A 606 1.600 -4.101 -5.815 1.00 0.00 H new ATOM 0 HD1 PHE A 606 4.145 -4.647 -4.450 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.855 -2.241 -3.213 1.00 0.00 H new ATOM 0 HE1 PHE A 606 4.768 -5.006 -2.101 1.00 0.00 H new ATOM 0 HE2 PHE A 606 1.474 -2.599 -0.863 1.00 0.00 H new ATOM 0 HZ PHE A 606 3.432 -3.983 -0.303 1.00 0.00 H new ATOM 206 N MET A 607 2.326 -3.425 -8.485 1.00 0.00 N ATOM 207 CA MET A 607 1.829 -3.171 -9.833 1.00 0.00 C ATOM 208 C MET A 607 0.306 -3.223 -9.870 1.00 0.00 C ATOM 209 O MET A 607 -0.286 -3.698 -10.840 1.00 0.00 O ATOM 210 CB MET A 607 2.411 -4.191 -10.814 1.00 0.00 C ATOM 211 CG MET A 607 3.840 -3.885 -11.234 1.00 0.00 C ATOM 212 SD MET A 607 4.673 -5.311 -11.957 1.00 0.00 S ATOM 213 CE MET A 607 6.116 -4.531 -12.677 1.00 0.00 C ATOM 0 H MET A 607 2.294 -4.404 -8.201 1.00 0.00 H new ATOM 0 HA MET A 607 2.147 -2.171 -10.129 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.379 -5.180 -10.358 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.780 -4.229 -11.702 1.00 0.00 H new ATOM 0 HG2 MET A 607 3.835 -3.068 -11.955 1.00 0.00 H new ATOM 0 HG3 MET A 607 4.404 -3.541 -10.367 1.00 0.00 H new ATOM 0 HE1 MET A 607 6.733 -5.286 -13.163 1.00 0.00 H new ATOM 0 HE2 MET A 607 5.801 -3.791 -13.413 1.00 0.00 H new ATOM 0 HE3 MET A 607 6.693 -4.040 -11.893 1.00 0.00 H new ATOM 223 N ARG A 608 -0.324 -2.730 -8.809 1.00 0.00 N ATOM 224 CA ARG A 608 -1.780 -2.720 -8.721 1.00 0.00 C ATOM 225 C ARG A 608 -2.245 -1.961 -7.481 1.00 0.00 C ATOM 226 O ARG A 608 -1.663 -2.094 -6.405 1.00 0.00 O ATOM 227 CB ARG A 608 -2.320 -4.152 -8.692 1.00 0.00 C ATOM 228 CG ARG A 608 -2.947 -4.591 -10.005 1.00 0.00 C ATOM 229 CD ARG A 608 -2.723 -6.073 -10.262 1.00 0.00 C ATOM 230 NE ARG A 608 -3.393 -6.524 -11.480 1.00 0.00 N ATOM 231 CZ ARG A 608 -3.115 -7.670 -12.097 1.00 0.00 C ATOM 232 NH1 ARG A 608 -2.184 -8.483 -11.614 1.00 0.00 N ATOM 233 NH2 ARG A 608 -3.772 -8.005 -13.199 1.00 0.00 N ATOM 0 H ARG A 608 0.150 -2.332 -7.998 1.00 0.00 H new ATOM 0 HA ARG A 608 -2.170 -2.211 -9.603 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.507 -4.833 -8.441 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.062 -4.236 -7.898 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.017 -4.382 -9.987 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -2.523 -4.010 -10.824 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -1.654 -6.270 -10.342 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -3.090 -6.648 -9.412 1.00 0.00 H new ATOM 0 HE ARG A 608 -4.116 -5.926 -11.880 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -1.677 -8.231 -10.766 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -1.975 -9.360 -12.091 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -4.490 -7.385 -13.573 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -3.559 -8.883 -13.672 1.00 0.00 H new ATOM 247 N SER A 609 -3.298 -1.167 -7.642 1.00 0.00 N ATOM 248 CA SER A 609 -3.844 -0.387 -6.537 1.00 0.00 C ATOM 249 C SER A 609 -4.790 -1.231 -5.686 1.00 0.00 C ATOM 250 O SER A 609 -5.011 -0.937 -4.511 1.00 0.00 O ATOM 251 CB SER A 609 -4.578 0.846 -7.071 1.00 0.00 C ATOM 252 OG SER A 609 -3.799 2.017 -6.899 1.00 0.00 O ATOM 0 H SER A 609 -3.791 -1.046 -8.527 1.00 0.00 H new ATOM 0 HA SER A 609 -3.014 -0.064 -5.908 1.00 0.00 H new ATOM 0 HB2 SER A 609 -4.805 0.708 -8.128 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.530 0.959 -6.553 1.00 0.00 H new ATOM 0 HG SER A 609 -4.289 2.790 -7.249 1.00 0.00 H new ATOM 258 N ASP A 610 -5.348 -2.280 -6.286 1.00 0.00 N ATOM 259 CA ASP A 610 -6.271 -3.163 -5.582 1.00 0.00 C ATOM 260 C ASP A 610 -5.630 -3.736 -4.321 1.00 0.00 C ATOM 261 O ASP A 610 -6.233 -3.724 -3.248 1.00 0.00 O ATOM 262 CB ASP A 610 -6.720 -4.302 -6.500 1.00 0.00 C ATOM 263 CG ASP A 610 -7.876 -3.902 -7.396 1.00 0.00 C ATOM 264 OD1 ASP A 610 -9.039 -4.073 -6.976 1.00 0.00 O ATOM 265 OD2 ASP A 610 -7.617 -3.418 -8.518 1.00 0.00 O ATOM 0 H ASP A 610 -5.176 -2.538 -7.258 1.00 0.00 H new ATOM 0 HA ASP A 610 -7.140 -2.574 -5.289 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -5.880 -4.621 -7.117 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -7.014 -5.159 -5.894 1.00 0.00 H new ATOM 270 N HIS A 611 -4.406 -4.236 -4.457 1.00 0.00 N ATOM 271 CA HIS A 611 -3.689 -4.811 -3.327 1.00 0.00 C ATOM 272 C HIS A 611 -3.276 -3.728 -2.339 1.00 0.00 C ATOM 273 O HIS A 611 -3.212 -3.966 -1.133 1.00 0.00 O ATOM 274 CB HIS A 611 -2.457 -5.578 -3.812 1.00 0.00 C ATOM 275 CG HIS A 611 -2.241 -6.878 -3.100 1.00 0.00 C ATOM 276 ND1 HIS A 611 -2.562 -7.092 -1.778 1.00 0.00 N ATOM 277 CD2 HIS A 611 -1.723 -8.048 -3.554 1.00 0.00 C ATOM 278 CE1 HIS A 611 -2.235 -8.356 -1.476 1.00 0.00 C ATOM 279 NE2 HIS A 611 -1.723 -8.979 -2.519 1.00 0.00 N ATOM 0 H HIS A 611 -3.891 -4.254 -5.338 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.359 -5.504 -2.818 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.557 -5.771 -4.880 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.575 -4.951 -3.682 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -1.368 -8.228 -4.558 1.00 0.00 H new ATOM 0 HE1 HIS A 611 -2.373 -8.806 -0.504 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -1.395 -9.944 -2.559 1.00 0.00 H new ATOM 287 N LEU A 612 -3.003 -2.536 -2.857 1.00 0.00 N ATOM 288 CA LEU A 612 -2.603 -1.414 -2.016 1.00 0.00 C ATOM 289 C LEU A 612 -3.662 -1.127 -0.954 1.00 0.00 C ATOM 290 O LEU A 612 -3.369 -0.533 0.083 1.00 0.00 O ATOM 291 CB LEU A 612 -2.369 -0.167 -2.872 1.00 0.00 C ATOM 292 CG LEU A 612 -0.930 0.029 -3.353 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.859 1.148 -4.380 1.00 0.00 C ATOM 294 CD2 LEU A 612 -0.010 0.323 -2.178 1.00 0.00 C ATOM 0 H LEU A 612 -3.051 -2.322 -3.853 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.673 -1.680 -1.513 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -3.023 -0.215 -3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.666 0.710 -2.297 1.00 0.00 H new ATOM 0 HG LEU A 612 -0.597 -0.894 -3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.172 1.273 -4.711 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -1.487 0.897 -5.235 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -1.211 2.077 -3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.009 0.459 -2.539 1.00 0.00 H new ATOM 0 HD22 LEU A 612 -0.341 1.231 -1.675 1.00 0.00 H new ATOM 0 HD23 LEU A 612 -0.038 -0.511 -1.477 1.00 0.00 H new ATOM 306 N SER A 613 -4.893 -1.557 -1.216 1.00 0.00 N ATOM 307 CA SER A 613 -5.989 -1.345 -0.278 1.00 0.00 C ATOM 308 C SER A 613 -5.757 -2.128 1.010 1.00 0.00 C ATOM 309 O SER A 613 -5.914 -1.596 2.108 1.00 0.00 O ATOM 310 CB SER A 613 -7.318 -1.763 -0.912 1.00 0.00 C ATOM 311 OG SER A 613 -8.359 -0.872 -0.547 1.00 0.00 O ATOM 0 H SER A 613 -5.155 -2.053 -2.068 1.00 0.00 H new ATOM 0 HA SER A 613 -6.030 -0.283 -0.035 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.216 -1.784 -1.997 1.00 0.00 H new ATOM 0 HB3 SER A 613 -7.573 -2.775 -0.596 1.00 0.00 H new ATOM 0 HG SER A 613 -9.197 -1.159 -0.966 1.00 0.00 H new ATOM 317 N LYS A 614 -5.382 -3.394 0.865 1.00 0.00 N ATOM 318 CA LYS A 614 -5.126 -4.254 2.015 1.00 0.00 C ATOM 319 C LYS A 614 -3.785 -3.918 2.661 1.00 0.00 C ATOM 320 O LYS A 614 -3.614 -4.062 3.871 1.00 0.00 O ATOM 321 CB LYS A 614 -5.146 -5.724 1.593 1.00 0.00 C ATOM 322 CG LYS A 614 -6.471 -6.168 0.996 1.00 0.00 C ATOM 323 CD LYS A 614 -6.269 -7.204 -0.098 1.00 0.00 C ATOM 324 CE LYS A 614 -7.594 -7.644 -0.699 1.00 0.00 C ATOM 325 NZ LYS A 614 -8.400 -8.446 0.262 1.00 0.00 N ATOM 0 H LYS A 614 -5.248 -3.848 -0.038 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.915 -4.081 2.747 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.353 -5.895 0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -4.921 -6.345 2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -7.104 -6.584 1.780 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.995 -5.304 0.588 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.633 -6.790 -0.880 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -5.748 -8.070 0.311 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -8.163 -6.766 -1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -7.408 -8.233 -1.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -9.239 -8.826 -0.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -7.825 -9.232 0.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -8.700 -7.841 1.053 1.00 0.00 H new ATOM 339 N HIS A 615 -2.836 -3.478 1.843 1.00 0.00 N ATOM 340 CA HIS A 615 -1.505 -3.129 2.328 1.00 0.00 C ATOM 341 C HIS A 615 -1.516 -1.802 3.088 1.00 0.00 C ATOM 342 O HIS A 615 -0.929 -1.689 4.163 1.00 0.00 O ATOM 343 CB HIS A 615 -0.524 -3.054 1.156 1.00 0.00 C ATOM 344 CG HIS A 615 0.863 -2.656 1.553 1.00 0.00 C ATOM 345 ND1 HIS A 615 1.960 -3.482 1.447 1.00 0.00 N ATOM 346 CD2 HIS A 615 1.324 -1.484 2.056 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.030 -2.800 1.879 1.00 0.00 C ATOM 348 NE2 HIS A 615 2.698 -1.581 2.258 1.00 0.00 N ATOM 0 H HIS A 615 -2.963 -3.354 0.839 1.00 0.00 H new ATOM 0 HA HIS A 615 -1.185 -3.908 3.020 1.00 0.00 H new ATOM 0 HB2 HIS A 615 -0.486 -4.026 0.663 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.901 -2.340 0.424 1.00 0.00 H new ATOM 0 HD1 HIS A 615 1.958 -4.442 1.101 1.00 0.00 H new ATOM 0 HD2 HIS A 615 0.721 -0.613 2.267 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.034 -3.197 1.912 1.00 0.00 H new ATOM 356 N ILE A 616 -2.176 -0.796 2.518 1.00 0.00 N ATOM 357 CA ILE A 616 -2.246 0.521 3.144 1.00 0.00 C ATOM 358 C ILE A 616 -3.132 0.510 4.388 1.00 0.00 C ATOM 359 O ILE A 616 -2.796 1.120 5.402 1.00 0.00 O ATOM 360 CB ILE A 616 -2.766 1.589 2.157 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.890 1.623 0.903 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.801 2.962 2.819 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.592 2.194 -0.309 1.00 0.00 C ATOM 0 H ILE A 616 -2.668 -0.868 1.627 1.00 0.00 H new ATOM 0 HA ILE A 616 -1.229 0.776 3.441 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.782 1.324 1.866 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.998 2.215 1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.555 0.611 0.676 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -3.170 3.700 2.107 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -3.462 2.931 3.685 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.796 3.237 3.139 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.911 2.187 -1.160 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.469 1.589 -0.540 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.903 3.218 -0.101 1.00 0.00 H new ATOM 375 N LYS A 617 -4.265 -0.181 4.310 1.00 0.00 N ATOM 376 CA LYS A 617 -5.185 -0.254 5.441 1.00 0.00 C ATOM 377 C LYS A 617 -4.498 -0.858 6.661 1.00 0.00 C ATOM 378 O LYS A 617 -4.671 -0.381 7.783 1.00 0.00 O ATOM 379 CB LYS A 617 -6.423 -1.075 5.079 1.00 0.00 C ATOM 380 CG LYS A 617 -6.109 -2.507 4.681 1.00 0.00 C ATOM 381 CD LYS A 617 -6.070 -3.429 5.891 1.00 0.00 C ATOM 382 CE LYS A 617 -7.305 -4.314 5.960 1.00 0.00 C ATOM 383 NZ LYS A 617 -8.545 -3.522 6.192 1.00 0.00 N ATOM 0 H LYS A 617 -4.567 -0.695 3.482 1.00 0.00 H new ATOM 0 HA LYS A 617 -5.497 0.762 5.684 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -7.104 -1.084 5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -6.946 -0.585 4.258 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.861 -2.862 3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -5.149 -2.540 4.167 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -5.177 -4.052 5.846 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -5.997 -2.833 6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -7.402 -4.875 5.031 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -7.185 -5.043 6.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -9.363 -4.162 6.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -8.464 -3.006 7.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -8.674 -2.844 5.414 1.00 0.00 H new ATOM 397 N THR A 618 -3.716 -1.908 6.435 1.00 0.00 N ATOM 398 CA THR A 618 -3.000 -2.573 7.517 1.00 0.00 C ATOM 399 C THR A 618 -1.887 -1.681 8.059 1.00 0.00 C ATOM 400 O THR A 618 -1.516 -1.777 9.229 1.00 0.00 O ATOM 401 CB THR A 618 -2.417 -3.903 7.034 1.00 0.00 C ATOM 402 OG1 THR A 618 -1.856 -4.627 8.115 1.00 0.00 O ATOM 403 CG2 THR A 618 -1.340 -3.742 5.982 1.00 0.00 C ATOM 0 H THR A 618 -3.562 -2.316 5.513 1.00 0.00 H new ATOM 0 HA THR A 618 -3.709 -2.770 8.321 1.00 0.00 H new ATOM 0 HB THR A 618 -3.256 -4.439 6.591 1.00 0.00 H new ATOM 0 HG1 THR A 618 -1.490 -5.475 7.786 1.00 0.00 H new ATOM 0 HG21 THR A 618 -0.971 -4.724 5.685 1.00 0.00 H new ATOM 0 HG22 THR A 618 -1.754 -3.232 5.112 1.00 0.00 H new ATOM 0 HG23 THR A 618 -0.518 -3.154 6.390 1.00 0.00 H new ATOM 411 N HIS A 619 -1.359 -0.813 7.200 1.00 0.00 N ATOM 412 CA HIS A 619 -0.289 0.097 7.593 1.00 0.00 C ATOM 413 C HIS A 619 -0.713 0.959 8.780 1.00 0.00 C ATOM 414 O HIS A 619 0.124 1.399 9.568 1.00 0.00 O ATOM 415 CB HIS A 619 0.109 0.989 6.412 1.00 0.00 C ATOM 416 CG HIS A 619 1.454 0.660 5.841 1.00 0.00 C ATOM 417 ND1 HIS A 619 2.488 0.121 6.574 1.00 0.00 N ATOM 418 CD2 HIS A 619 1.925 0.798 4.575 1.00 0.00 C ATOM 419 CE1 HIS A 619 3.531 -0.047 5.751 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.241 0.347 4.526 1.00 0.00 N ATOM 0 H HIS A 619 -1.655 -0.721 6.228 1.00 0.00 H new ATOM 0 HA HIS A 619 0.571 -0.501 7.894 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.642 0.896 5.628 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.105 2.030 6.736 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.367 1.194 3.739 1.00 0.00 H new ATOM 0 HE1 HIS A 619 4.486 -0.453 6.051 1.00 0.00 H new ATOM 0 HE2 HIS A 619 3.854 0.326 3.711 1.00 0.00 H new