USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 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 -174:sc= 0.0539 USER MOD Set 1.2: A 602 CYS SG : rot -48:sc= -1.31 USER MOD Set 1.3: A 615 HIS : no HD1:sc= -0.38 K(o=-2.8,f=-9!) USER MOD Set 1.4: A 619 HIS : no HE2:sc= -1.13 K(o=-2.8,f=-5.8) USER MOD Single : A 604 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0204) 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= -0.0538 X(o=-0.054,f=0) USER MOD Single : A 613 SER OG : rot -88:sc= 1.03 USER MOD Single : A 614 LYS NZ :NH3+ -158:sc= -0.326 (180deg=-1.27!) USER MOD Single : A 617 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 618 THR OG1 : rot 52:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 599 3.344 2.517 -1.911 1.00 0.00 N ATOM 78 CA CYS A 599 3.140 2.866 -0.510 1.00 0.00 C ATOM 79 C CYS A 599 4.084 3.991 -0.085 1.00 0.00 C ATOM 80 O CYS A 599 5.290 3.921 -0.326 1.00 0.00 O ATOM 81 CB CYS A 599 3.362 1.641 0.376 1.00 0.00 C ATOM 82 SG CYS A 599 3.149 1.963 2.141 1.00 0.00 S ATOM 0 HA CYS A 599 2.113 3.213 -0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 599 2.668 0.856 0.074 1.00 0.00 H new ATOM 0 HB3 CYS A 599 4.369 1.260 0.206 1.00 0.00 H new ATOM 0 HG CYS A 599 3.486 0.906 2.819 1.00 0.00 H new ATOM 87 N PRO A 600 3.550 5.048 0.554 1.00 0.00 N ATOM 88 CA PRO A 600 4.355 6.182 1.008 1.00 0.00 C ATOM 89 C PRO A 600 5.048 5.910 2.339 1.00 0.00 C ATOM 90 O PRO A 600 6.104 6.471 2.627 1.00 0.00 O ATOM 91 CB PRO A 600 3.316 7.289 1.163 1.00 0.00 C ATOM 92 CG PRO A 600 2.067 6.576 1.553 1.00 0.00 C ATOM 93 CD PRO A 600 2.121 5.223 0.885 1.00 0.00 C ATOM 0 HA PRO A 600 5.164 6.420 0.317 1.00 0.00 H new ATOM 0 HB2 PRO A 600 3.615 8.011 1.923 1.00 0.00 H new ATOM 0 HB3 PRO A 600 3.184 7.842 0.233 1.00 0.00 H new ATOM 0 HG2 PRO A 600 2.002 6.472 2.636 1.00 0.00 H new ATOM 0 HG3 PRO A 600 1.186 7.132 1.232 1.00 0.00 H new ATOM 0 HD2 PRO A 600 1.765 4.435 1.549 1.00 0.00 H new ATOM 0 HD3 PRO A 600 1.497 5.193 -0.008 1.00 0.00 H new ATOM 101 N GLU A 601 4.443 5.046 3.149 1.00 0.00 N ATOM 102 CA GLU A 601 4.998 4.701 4.454 1.00 0.00 C ATOM 103 C GLU A 601 6.250 3.839 4.312 1.00 0.00 C ATOM 104 O GLU A 601 7.108 3.827 5.194 1.00 0.00 O ATOM 105 CB GLU A 601 3.953 3.966 5.296 1.00 0.00 C ATOM 106 CG GLU A 601 3.097 4.892 6.145 1.00 0.00 C ATOM 107 CD GLU A 601 3.036 4.462 7.598 1.00 0.00 C ATOM 108 OE1 GLU A 601 4.014 3.851 8.078 1.00 0.00 O ATOM 109 OE2 GLU A 601 2.010 4.737 8.256 1.00 0.00 O ATOM 0 H GLU A 601 3.568 4.572 2.925 1.00 0.00 H new ATOM 0 HA GLU A 601 5.277 5.628 4.955 1.00 0.00 H new ATOM 0 HB2 GLU A 601 3.305 3.390 4.635 1.00 0.00 H new ATOM 0 HB3 GLU A 601 4.459 3.253 5.947 1.00 0.00 H new ATOM 0 HG2 GLU A 601 3.496 5.905 6.086 1.00 0.00 H new ATOM 0 HG3 GLU A 601 2.087 4.923 5.737 1.00 0.00 H new ATOM 116 N CYS A 602 6.350 3.119 3.198 1.00 0.00 N ATOM 117 CA CYS A 602 7.498 2.258 2.947 1.00 0.00 C ATOM 118 C CYS A 602 8.005 2.444 1.518 1.00 0.00 C ATOM 119 O CYS A 602 7.423 3.201 0.741 1.00 0.00 O ATOM 120 CB CYS A 602 7.125 0.794 3.201 1.00 0.00 C ATOM 121 SG CYS A 602 5.944 0.110 2.017 1.00 0.00 S ATOM 0 H CYS A 602 5.650 3.116 2.456 1.00 0.00 H new ATOM 0 HA CYS A 602 8.300 2.536 3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 602 8.033 0.191 3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 602 6.708 0.707 4.204 1.00 0.00 H new ATOM 0 HG CYS A 602 4.949 0.934 1.872 1.00 0.00 H new ATOM 126 N PRO A 603 9.105 1.765 1.153 1.00 0.00 N ATOM 127 CA PRO A 603 9.690 1.870 -0.175 1.00 0.00 C ATOM 128 C PRO A 603 9.132 0.842 -1.159 1.00 0.00 C ATOM 129 O PRO A 603 9.379 0.930 -2.361 1.00 0.00 O ATOM 130 CB PRO A 603 11.171 1.613 0.095 1.00 0.00 C ATOM 131 CG PRO A 603 11.216 0.744 1.316 1.00 0.00 C ATOM 132 CD PRO A 603 9.874 0.852 2.007 1.00 0.00 C ATOM 0 HA PRO A 603 9.477 2.831 -0.644 1.00 0.00 H new ATOM 0 HB2 PRO A 603 11.644 1.120 -0.754 1.00 0.00 H new ATOM 0 HB3 PRO A 603 11.707 2.548 0.260 1.00 0.00 H new ATOM 0 HG2 PRO A 603 11.423 -0.290 1.042 1.00 0.00 H new ATOM 0 HG3 PRO A 603 12.017 1.063 1.983 1.00 0.00 H new ATOM 0 HD2 PRO A 603 9.389 -0.120 2.090 1.00 0.00 H new ATOM 0 HD3 PRO A 603 9.977 1.244 3.019 1.00 0.00 H new ATOM 140 N LYS A 604 8.381 -0.130 -0.648 1.00 0.00 N ATOM 141 CA LYS A 604 7.796 -1.162 -1.498 1.00 0.00 C ATOM 142 C LYS A 604 6.868 -0.544 -2.539 1.00 0.00 C ATOM 143 O LYS A 604 6.156 0.419 -2.257 1.00 0.00 O ATOM 144 CB LYS A 604 7.025 -2.178 -0.653 1.00 0.00 C ATOM 145 CG LYS A 604 7.906 -3.252 -0.034 1.00 0.00 C ATOM 146 CD LYS A 604 7.831 -3.232 1.485 1.00 0.00 C ATOM 147 CE LYS A 604 8.200 -4.582 2.079 1.00 0.00 C ATOM 148 NZ LYS A 604 7.096 -5.571 1.938 1.00 0.00 N ATOM 0 H LYS A 604 8.164 -0.224 0.344 1.00 0.00 H new ATOM 0 HA LYS A 604 8.608 -1.674 -2.014 1.00 0.00 H new ATOM 0 HB2 LYS A 604 6.498 -1.651 0.142 1.00 0.00 H new ATOM 0 HB3 LYS A 604 6.268 -2.655 -1.276 1.00 0.00 H new ATOM 0 HG2 LYS A 604 7.599 -4.231 -0.401 1.00 0.00 H new ATOM 0 HG3 LYS A 604 8.939 -3.103 -0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 604 8.503 -2.467 1.873 1.00 0.00 H new ATOM 0 HD3 LYS A 604 6.823 -2.959 1.797 1.00 0.00 H new ATOM 0 HE2 LYS A 604 9.094 -4.963 1.586 1.00 0.00 H new ATOM 0 HE3 LYS A 604 8.445 -4.460 3.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 604 7.324 -6.426 2.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 604 6.211 -5.157 2.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 604 6.981 -5.822 0.935 1.00 0.00 H new ATOM 162 N ARG A 605 6.881 -1.105 -3.745 1.00 0.00 N ATOM 163 CA ARG A 605 6.039 -0.608 -4.828 1.00 0.00 C ATOM 164 C ARG A 605 5.082 -1.692 -5.313 1.00 0.00 C ATOM 165 O ARG A 605 5.362 -2.883 -5.184 1.00 0.00 O ATOM 166 CB ARG A 605 6.904 -0.117 -5.990 1.00 0.00 C ATOM 167 CG ARG A 605 8.035 0.804 -5.560 1.00 0.00 C ATOM 168 CD ARG A 605 8.732 1.431 -6.758 1.00 0.00 C ATOM 169 NE ARG A 605 10.183 1.279 -6.687 1.00 0.00 N ATOM 170 CZ ARG A 605 10.972 2.043 -5.935 1.00 0.00 C ATOM 171 NH1 ARG A 605 10.455 3.010 -5.187 1.00 0.00 N ATOM 172 NH2 ARG A 605 12.282 1.838 -5.930 1.00 0.00 N ATOM 0 H ARG A 605 7.465 -1.903 -3.996 1.00 0.00 H new ATOM 0 HA ARG A 605 5.451 0.226 -4.445 1.00 0.00 H new ATOM 0 HB2 ARG A 605 7.325 -0.979 -6.508 1.00 0.00 H new ATOM 0 HB3 ARG A 605 6.272 0.408 -6.706 1.00 0.00 H new ATOM 0 HG2 ARG A 605 7.640 1.590 -4.916 1.00 0.00 H new ATOM 0 HG3 ARG A 605 8.759 0.242 -4.970 1.00 0.00 H new ATOM 0 HD2 ARG A 605 8.363 0.970 -7.674 1.00 0.00 H new ATOM 0 HD3 ARG A 605 8.480 2.490 -6.811 1.00 0.00 H new ATOM 0 HE ARG A 605 10.617 0.545 -7.246 1.00 0.00 H new ATOM 0 HH11 ARG A 605 9.448 3.171 -5.186 1.00 0.00 H new ATOM 0 HH12 ARG A 605 11.065 3.592 -4.613 1.00 0.00 H new ATOM 0 HH21 ARG A 605 12.684 1.095 -6.502 1.00 0.00 H new ATOM 0 HH22 ARG A 605 12.888 2.423 -5.354 1.00 0.00 H new ATOM 186 N PHE A 606 3.951 -1.270 -5.868 1.00 0.00 N ATOM 187 CA PHE A 606 2.951 -2.204 -6.371 1.00 0.00 C ATOM 188 C PHE A 606 2.598 -1.896 -7.821 1.00 0.00 C ATOM 189 O PHE A 606 2.501 -0.733 -8.214 1.00 0.00 O ATOM 190 CB PHE A 606 1.689 -2.144 -5.509 1.00 0.00 C ATOM 191 CG PHE A 606 1.890 -2.651 -4.109 1.00 0.00 C ATOM 192 CD1 PHE A 606 2.789 -2.032 -3.256 1.00 0.00 C ATOM 193 CD2 PHE A 606 1.177 -3.745 -3.647 1.00 0.00 C ATOM 194 CE1 PHE A 606 2.974 -2.495 -1.968 1.00 0.00 C ATOM 195 CE2 PHE A 606 1.357 -4.213 -2.360 1.00 0.00 C ATOM 196 CZ PHE A 606 2.257 -3.587 -1.519 1.00 0.00 C ATOM 0 H PHE A 606 3.704 -0.287 -5.981 1.00 0.00 H new ATOM 0 HA PHE A 606 3.373 -3.208 -6.322 1.00 0.00 H new ATOM 0 HB2 PHE A 606 1.338 -1.113 -5.466 1.00 0.00 H new ATOM 0 HB3 PHE A 606 0.904 -2.728 -5.989 1.00 0.00 H new ATOM 0 HD1 PHE A 606 3.352 -1.178 -3.602 1.00 0.00 H new ATOM 0 HD2 PHE A 606 0.472 -4.238 -4.301 1.00 0.00 H new ATOM 0 HE1 PHE A 606 3.678 -2.004 -1.313 1.00 0.00 H new ATOM 0 HE2 PHE A 606 0.795 -5.067 -2.012 1.00 0.00 H new ATOM 0 HZ PHE A 606 2.400 -3.951 -0.512 1.00 0.00 H new ATOM 206 N MET A 607 2.400 -2.945 -8.612 1.00 0.00 N ATOM 207 CA MET A 607 2.051 -2.785 -10.019 1.00 0.00 C ATOM 208 C MET A 607 0.631 -2.241 -10.169 1.00 0.00 C ATOM 209 O MET A 607 0.274 -1.696 -11.213 1.00 0.00 O ATOM 210 CB MET A 607 2.183 -4.121 -10.754 1.00 0.00 C ATOM 211 CG MET A 607 3.091 -4.057 -11.972 1.00 0.00 C ATOM 212 SD MET A 607 2.172 -3.945 -13.519 1.00 0.00 S ATOM 213 CE MET A 607 2.202 -5.654 -14.056 1.00 0.00 C ATOM 0 H MET A 607 2.475 -3.914 -8.303 1.00 0.00 H new ATOM 0 HA MET A 607 2.742 -2.068 -10.461 1.00 0.00 H new ATOM 0 HB2 MET A 607 2.568 -4.870 -10.063 1.00 0.00 H new ATOM 0 HB3 MET A 607 1.193 -4.454 -11.066 1.00 0.00 H new ATOM 0 HG2 MET A 607 3.751 -3.194 -11.883 1.00 0.00 H new ATOM 0 HG3 MET A 607 3.725 -4.943 -11.994 1.00 0.00 H new ATOM 0 HE1 MET A 607 1.671 -5.747 -15.004 1.00 0.00 H new ATOM 0 HE2 MET A 607 3.235 -5.977 -14.185 1.00 0.00 H new ATOM 0 HE3 MET A 607 1.718 -6.280 -13.306 1.00 0.00 H new ATOM 223 N ARG A 608 -0.173 -2.392 -9.119 1.00 0.00 N ATOM 224 CA ARG A 608 -1.551 -1.914 -9.137 1.00 0.00 C ATOM 225 C ARG A 608 -1.876 -1.151 -7.856 1.00 0.00 C ATOM 226 O ARG A 608 -1.000 -0.910 -7.026 1.00 0.00 O ATOM 227 CB ARG A 608 -2.517 -3.089 -9.309 1.00 0.00 C ATOM 228 CG ARG A 608 -3.444 -2.944 -10.505 1.00 0.00 C ATOM 229 CD ARG A 608 -4.334 -4.164 -10.673 1.00 0.00 C ATOM 230 NE ARG A 608 -5.695 -3.800 -11.062 1.00 0.00 N ATOM 231 CZ ARG A 608 -6.577 -4.660 -11.566 1.00 0.00 C ATOM 232 NH1 ARG A 608 -6.245 -5.933 -11.744 1.00 0.00 N ATOM 233 NH2 ARG A 608 -7.793 -4.247 -11.893 1.00 0.00 N ATOM 0 H ARG A 608 0.107 -2.841 -8.247 1.00 0.00 H new ATOM 0 HA ARG A 608 -1.666 -1.234 -9.981 1.00 0.00 H new ATOM 0 HB2 ARG A 608 -1.942 -4.009 -9.415 1.00 0.00 H new ATOM 0 HB3 ARG A 608 -3.117 -3.191 -8.405 1.00 0.00 H new ATOM 0 HG2 ARG A 608 -4.063 -2.055 -10.381 1.00 0.00 H new ATOM 0 HG3 ARG A 608 -2.853 -2.797 -11.409 1.00 0.00 H new ATOM 0 HD2 ARG A 608 -3.906 -4.824 -11.427 1.00 0.00 H new ATOM 0 HD3 ARG A 608 -4.362 -4.724 -9.738 1.00 0.00 H new ATOM 0 HE ARG A 608 -5.986 -2.830 -10.940 1.00 0.00 H new ATOM 0 HH11 ARG A 608 -5.310 -6.256 -11.494 1.00 0.00 H new ATOM 0 HH12 ARG A 608 -6.925 -6.588 -12.131 1.00 0.00 H new ATOM 0 HH21 ARG A 608 -8.053 -3.270 -11.758 1.00 0.00 H new ATOM 0 HH22 ARG A 608 -8.469 -4.906 -12.279 1.00 0.00 H new ATOM 247 N SER A 609 -3.141 -0.770 -7.704 1.00 0.00 N ATOM 248 CA SER A 609 -3.581 -0.031 -6.525 1.00 0.00 C ATOM 249 C SER A 609 -4.553 -0.856 -5.685 1.00 0.00 C ATOM 250 O SER A 609 -4.683 -0.640 -4.480 1.00 0.00 O ATOM 251 CB SER A 609 -4.240 1.284 -6.941 1.00 0.00 C ATOM 252 OG SER A 609 -4.049 2.285 -5.956 1.00 0.00 O ATOM 0 H SER A 609 -3.879 -0.961 -8.382 1.00 0.00 H new ATOM 0 HA SER A 609 -2.702 0.183 -5.917 1.00 0.00 H new ATOM 0 HB2 SER A 609 -3.822 1.619 -7.890 1.00 0.00 H new ATOM 0 HB3 SER A 609 -5.307 1.125 -7.100 1.00 0.00 H new ATOM 0 HG SER A 609 -4.479 3.116 -6.247 1.00 0.00 H new ATOM 258 N ASP A 610 -5.239 -1.799 -6.327 1.00 0.00 N ATOM 259 CA ASP A 610 -6.202 -2.649 -5.634 1.00 0.00 C ATOM 260 C ASP A 610 -5.547 -3.386 -4.469 1.00 0.00 C ATOM 261 O ASP A 610 -6.082 -3.412 -3.360 1.00 0.00 O ATOM 262 CB ASP A 610 -6.816 -3.655 -6.608 1.00 0.00 C ATOM 263 CG ASP A 610 -8.070 -4.304 -6.055 1.00 0.00 C ATOM 264 OD1 ASP A 610 -8.005 -4.868 -4.942 1.00 0.00 O ATOM 265 OD2 ASP A 610 -9.117 -4.248 -6.734 1.00 0.00 O ATOM 0 H ASP A 610 -5.146 -1.993 -7.324 1.00 0.00 H new ATOM 0 HA ASP A 610 -6.989 -2.009 -5.235 1.00 0.00 H new ATOM 0 HB2 ASP A 610 -7.054 -3.151 -7.545 1.00 0.00 H new ATOM 0 HB3 ASP A 610 -6.082 -4.427 -6.839 1.00 0.00 H new ATOM 270 N HIS A 611 -4.390 -3.987 -4.726 1.00 0.00 N ATOM 271 CA HIS A 611 -3.669 -4.725 -3.699 1.00 0.00 C ATOM 272 C HIS A 611 -3.072 -3.780 -2.664 1.00 0.00 C ATOM 273 O HIS A 611 -2.965 -4.121 -1.486 1.00 0.00 O ATOM 274 CB HIS A 611 -2.565 -5.575 -4.329 1.00 0.00 C ATOM 275 CG HIS A 611 -2.080 -6.680 -3.441 1.00 0.00 C ATOM 276 ND1 HIS A 611 -0.754 -7.019 -3.292 1.00 0.00 N ATOM 277 CD2 HIS A 611 -2.777 -7.529 -2.644 1.00 0.00 C ATOM 278 CE1 HIS A 611 -0.687 -8.042 -2.429 1.00 0.00 C ATOM 279 NE2 HIS A 611 -1.887 -8.389 -2.006 1.00 0.00 N ATOM 0 H HIS A 611 -3.933 -3.977 -5.638 1.00 0.00 H new ATOM 0 HA HIS A 611 -4.379 -5.381 -3.196 1.00 0.00 H new ATOM 0 HB2 HIS A 611 -2.935 -6.004 -5.260 1.00 0.00 H new ATOM 0 HB3 HIS A 611 -1.724 -4.931 -4.586 1.00 0.00 H new ATOM 0 HD2 HIS A 611 -3.850 -7.536 -2.524 1.00 0.00 H new ATOM 0 HE1 HIS A 611 0.231 -8.520 -2.120 1.00 0.00 H new ATOM 0 HE2 HIS A 611 -2.116 -9.134 -1.347 1.00 0.00 H new ATOM 287 N LEU A 612 -2.688 -2.589 -3.109 1.00 0.00 N ATOM 288 CA LEU A 612 -2.106 -1.593 -2.217 1.00 0.00 C ATOM 289 C LEU A 612 -3.054 -1.274 -1.062 1.00 0.00 C ATOM 290 O LEU A 612 -2.628 -0.793 -0.013 1.00 0.00 O ATOM 291 CB LEU A 612 -1.777 -0.315 -2.993 1.00 0.00 C ATOM 292 CG LEU A 612 -0.296 -0.120 -3.322 1.00 0.00 C ATOM 293 CD1 LEU A 612 -0.108 1.071 -4.248 1.00 0.00 C ATOM 294 CD2 LEU A 612 0.513 0.060 -2.046 1.00 0.00 C ATOM 0 H LEU A 612 -2.769 -2.290 -4.081 1.00 0.00 H new ATOM 0 HA LEU A 612 -1.186 -2.005 -1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 612 -2.343 -0.318 -3.925 1.00 0.00 H new ATOM 0 HB3 LEU A 612 -2.121 0.542 -2.414 1.00 0.00 H new ATOM 0 HG LEU A 612 0.064 -1.012 -3.834 1.00 0.00 H new ATOM 0 HD11 LEU A 612 0.952 1.195 -4.471 1.00 0.00 H new ATOM 0 HD12 LEU A 612 -0.657 0.902 -5.174 1.00 0.00 H new ATOM 0 HD13 LEU A 612 -0.484 1.972 -3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 612 1.564 0.197 -2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 612 0.152 0.936 -1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 612 0.403 -0.824 -1.418 1.00 0.00 H new ATOM 306 N SER A 613 -4.341 -1.547 -1.262 1.00 0.00 N ATOM 307 CA SER A 613 -5.344 -1.290 -0.236 1.00 0.00 C ATOM 308 C SER A 613 -5.133 -2.200 0.969 1.00 0.00 C ATOM 309 O SER A 613 -5.271 -1.772 2.115 1.00 0.00 O ATOM 310 CB SER A 613 -6.749 -1.493 -0.805 1.00 0.00 C ATOM 311 OG SER A 613 -7.092 -2.868 -0.840 1.00 0.00 O ATOM 0 H SER A 613 -4.712 -1.946 -2.124 1.00 0.00 H new ATOM 0 HA SER A 613 -5.239 -0.255 0.090 1.00 0.00 H new ATOM 0 HB2 SER A 613 -7.473 -0.950 -0.197 1.00 0.00 H new ATOM 0 HB3 SER A 613 -6.801 -1.076 -1.811 1.00 0.00 H new ATOM 0 HG SER A 613 -6.791 -3.259 -1.687 1.00 0.00 H new ATOM 317 N LYS A 614 -4.798 -3.458 0.702 1.00 0.00 N ATOM 318 CA LYS A 614 -4.567 -4.429 1.765 1.00 0.00 C ATOM 319 C LYS A 614 -3.229 -4.175 2.452 1.00 0.00 C ATOM 320 O LYS A 614 -3.074 -4.428 3.647 1.00 0.00 O ATOM 321 CB LYS A 614 -4.602 -5.851 1.201 1.00 0.00 C ATOM 322 CG LYS A 614 -6.003 -6.435 1.110 1.00 0.00 C ATOM 323 CD LYS A 614 -6.257 -7.456 2.207 1.00 0.00 C ATOM 324 CE LYS A 614 -5.673 -8.814 1.851 1.00 0.00 C ATOM 325 NZ LYS A 614 -6.054 -9.238 0.475 1.00 0.00 N ATOM 0 H LYS A 614 -4.680 -3.829 -0.241 1.00 0.00 H new ATOM 0 HA LYS A 614 -5.361 -4.318 2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 614 -4.152 -5.850 0.208 1.00 0.00 H new ATOM 0 HB3 LYS A 614 -3.988 -6.497 1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 614 -6.737 -5.633 1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 614 -6.139 -6.905 0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 614 -5.819 -7.104 3.141 1.00 0.00 H new ATOM 0 HD3 LYS A 614 -7.330 -7.553 2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 614 -4.587 -8.774 1.931 1.00 0.00 H new ATOM 0 HE3 LYS A 614 -6.019 -9.558 2.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 614 -5.974 -10.272 0.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 614 -7.035 -8.951 0.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 614 -5.420 -8.787 -0.215 1.00 0.00 H new ATOM 339 N HIS A 615 -2.263 -3.675 1.688 1.00 0.00 N ATOM 340 CA HIS A 615 -0.936 -3.387 2.220 1.00 0.00 C ATOM 341 C HIS A 615 -0.970 -2.184 3.158 1.00 0.00 C ATOM 342 O HIS A 615 -0.373 -2.207 4.234 1.00 0.00 O ATOM 343 CB HIS A 615 0.048 -3.130 1.078 1.00 0.00 C ATOM 344 CG HIS A 615 1.454 -2.904 1.539 1.00 0.00 C ATOM 345 ND1 HIS A 615 2.341 -3.917 1.825 1.00 0.00 N ATOM 346 CD2 HIS A 615 2.125 -1.745 1.761 1.00 0.00 C ATOM 347 CE1 HIS A 615 3.497 -3.356 2.205 1.00 0.00 C ATOM 348 NE2 HIS A 615 3.418 -2.040 2.183 1.00 0.00 N ATOM 0 H HIS A 615 -2.375 -3.461 0.697 1.00 0.00 H new ATOM 0 HA HIS A 615 -0.605 -4.256 2.789 1.00 0.00 H new ATOM 0 HB2 HIS A 615 0.030 -3.980 0.396 1.00 0.00 H new ATOM 0 HB3 HIS A 615 -0.284 -2.260 0.512 1.00 0.00 H new ATOM 0 HD2 HIS A 615 1.720 -0.752 1.631 1.00 0.00 H new ATOM 0 HE1 HIS A 615 4.379 -3.910 2.492 1.00 0.00 H new ATOM 0 HE2 HIS A 615 4.153 -1.375 2.425 1.00 0.00 H new ATOM 356 N ILE A 616 -1.668 -1.133 2.742 1.00 0.00 N ATOM 357 CA ILE A 616 -1.776 0.079 3.546 1.00 0.00 C ATOM 358 C ILE A 616 -2.624 -0.160 4.791 1.00 0.00 C ATOM 359 O ILE A 616 -2.418 0.476 5.825 1.00 0.00 O ATOM 360 CB ILE A 616 -2.386 1.240 2.736 1.00 0.00 C ATOM 361 CG1 ILE A 616 -1.624 1.431 1.423 1.00 0.00 C ATOM 362 CG2 ILE A 616 -2.371 2.524 3.552 1.00 0.00 C ATOM 363 CD1 ILE A 616 -2.492 1.928 0.287 1.00 0.00 C ATOM 0 H ILE A 616 -2.167 -1.096 1.853 1.00 0.00 H new ATOM 0 HA ILE A 616 -0.764 0.350 3.846 1.00 0.00 H new ATOM 0 HB ILE A 616 -3.422 0.993 2.503 1.00 0.00 H new ATOM 0 HG12 ILE A 616 -0.810 2.138 1.584 1.00 0.00 H new ATOM 0 HG13 ILE A 616 -1.170 0.483 1.135 1.00 0.00 H new ATOM 0 HG21 ILE A 616 -2.805 3.333 2.965 1.00 0.00 H new ATOM 0 HG22 ILE A 616 -2.953 2.383 4.463 1.00 0.00 H new ATOM 0 HG23 ILE A 616 -1.344 2.777 3.814 1.00 0.00 H new ATOM 0 HD11 ILE A 616 -1.886 2.040 -0.612 1.00 0.00 H new ATOM 0 HD12 ILE A 616 -3.291 1.211 0.099 1.00 0.00 H new ATOM 0 HD13 ILE A 616 -2.926 2.891 0.555 1.00 0.00 H new ATOM 375 N LYS A 617 -3.578 -1.080 4.687 1.00 0.00 N ATOM 376 CA LYS A 617 -4.455 -1.400 5.806 1.00 0.00 C ATOM 377 C LYS A 617 -3.654 -1.917 6.996 1.00 0.00 C ATOM 378 O LYS A 617 -4.031 -1.709 8.149 1.00 0.00 O ATOM 379 CB LYS A 617 -5.495 -2.441 5.386 1.00 0.00 C ATOM 380 CG LYS A 617 -6.676 -1.851 4.633 1.00 0.00 C ATOM 381 CD LYS A 617 -7.710 -1.271 5.584 1.00 0.00 C ATOM 382 CE LYS A 617 -8.768 -0.475 4.838 1.00 0.00 C ATOM 383 NZ LYS A 617 -8.383 0.956 4.687 1.00 0.00 N ATOM 0 H LYS A 617 -3.763 -1.616 3.839 1.00 0.00 H new ATOM 0 HA LYS A 617 -4.967 -0.485 6.106 1.00 0.00 H new ATOM 0 HB2 LYS A 617 -5.013 -3.191 4.759 1.00 0.00 H new ATOM 0 HB3 LYS A 617 -5.861 -2.955 6.274 1.00 0.00 H new ATOM 0 HG2 LYS A 617 -6.325 -1.072 3.957 1.00 0.00 H new ATOM 0 HG3 LYS A 617 -7.139 -2.623 4.018 1.00 0.00 H new ATOM 0 HD2 LYS A 617 -8.186 -2.078 6.142 1.00 0.00 H new ATOM 0 HD3 LYS A 617 -7.216 -0.628 6.312 1.00 0.00 H new ATOM 0 HE2 LYS A 617 -8.925 -0.914 3.853 1.00 0.00 H new ATOM 0 HE3 LYS A 617 -9.716 -0.541 5.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 617 -9.131 1.464 4.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 617 -8.257 1.383 5.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 617 -7.492 1.021 4.155 1.00 0.00 H new ATOM 397 N THR A 618 -2.545 -2.591 6.708 1.00 0.00 N ATOM 398 CA THR A 618 -1.690 -3.138 7.753 1.00 0.00 C ATOM 399 C THR A 618 -0.820 -2.046 8.369 1.00 0.00 C ATOM 400 O THR A 618 -0.466 -2.112 9.546 1.00 0.00 O ATOM 401 CB THR A 618 -0.811 -4.253 7.185 1.00 0.00 C ATOM 402 OG1 THR A 618 -0.670 -4.116 5.782 1.00 0.00 O ATOM 403 CG2 THR A 618 -1.354 -5.639 7.457 1.00 0.00 C ATOM 0 H THR A 618 -2.218 -2.771 5.759 1.00 0.00 H new ATOM 0 HA THR A 618 -2.327 -3.551 8.535 1.00 0.00 H new ATOM 0 HB THR A 618 0.149 -4.149 7.690 1.00 0.00 H new ATOM 0 HG1 THR A 618 -0.369 -3.208 5.571 1.00 0.00 H new ATOM 0 HG21 THR A 618 -0.683 -6.383 7.028 1.00 0.00 H new ATOM 0 HG22 THR A 618 -1.429 -5.796 8.533 1.00 0.00 H new ATOM 0 HG23 THR A 618 -2.342 -5.738 7.006 1.00 0.00 H new ATOM 411 N HIS A 619 -0.480 -1.043 7.566 1.00 0.00 N ATOM 412 CA HIS A 619 0.347 0.064 8.034 1.00 0.00 C ATOM 413 C HIS A 619 -0.361 0.840 9.140 1.00 0.00 C ATOM 414 O HIS A 619 0.280 1.371 10.048 1.00 0.00 O ATOM 415 CB HIS A 619 0.686 1.002 6.874 1.00 0.00 C ATOM 416 CG HIS A 619 1.973 0.664 6.187 1.00 0.00 C ATOM 417 ND1 HIS A 619 3.120 0.283 6.848 1.00 0.00 N ATOM 418 CD2 HIS A 619 2.281 0.651 4.865 1.00 0.00 C ATOM 419 CE1 HIS A 619 4.069 0.057 5.929 1.00 0.00 C ATOM 420 NE2 HIS A 619 3.610 0.265 4.710 1.00 0.00 N ATOM 0 H HIS A 619 -0.764 -0.974 6.589 1.00 0.00 H new ATOM 0 HA HIS A 619 1.271 -0.350 8.438 1.00 0.00 H new ATOM 0 HB2 HIS A 619 -0.124 0.973 6.145 1.00 0.00 H new ATOM 0 HB3 HIS A 619 0.741 2.024 7.248 1.00 0.00 H new ATOM 0 HD1 HIS A 619 3.228 0.189 7.858 1.00 0.00 H new ATOM 0 HD2 HIS A 619 1.604 0.900 4.062 1.00 0.00 H new ATOM 0 HE1 HIS A 619 5.078 -0.255 6.157 1.00 0.00 H new