USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 198 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 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 12 TYR OH : rot 180:sc= 0.255 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -151:sc= 0.149 (180deg=0.00223) USER MOD Single : A 19 LYS NZ :NH3+ -151:sc= -0.343 (180deg=-1.48!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 0.828 -5.080 -8.334 1.00 0.00 N ATOM 60 CA CYS A 5 -0.127 -6.113 -7.955 1.00 0.00 C ATOM 61 C CYS A 5 -1.560 -5.620 -8.128 1.00 0.00 C ATOM 62 O CYS A 5 -2.373 -6.264 -8.791 1.00 0.00 O ATOM 63 CB CYS A 5 0.104 -6.543 -6.505 1.00 0.00 C ATOM 64 SG CYS A 5 1.277 -7.924 -6.317 1.00 0.00 S ATOM 0 HA CYS A 5 0.025 -6.971 -8.610 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.472 -5.688 -5.938 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.851 -6.829 -6.066 1.00 0.00 H new ATOM 69 N GLU A 6 -1.862 -4.473 -7.528 1.00 0.00 N ATOM 70 CA GLU A 6 -3.197 -3.893 -7.616 1.00 0.00 C ATOM 71 C GLU A 6 -3.649 -3.786 -9.070 1.00 0.00 C ATOM 72 O GLU A 6 -4.711 -4.286 -9.440 1.00 0.00 O ATOM 73 CB GLU A 6 -3.222 -2.512 -6.959 1.00 0.00 C ATOM 74 CG GLU A 6 -3.529 -2.550 -5.472 1.00 0.00 C ATOM 75 CD GLU A 6 -4.209 -1.286 -4.983 1.00 0.00 C ATOM 76 OE1 GLU A 6 -5.174 -0.840 -5.639 1.00 0.00 O ATOM 77 OE2 GLU A 6 -3.777 -0.742 -3.946 1.00 0.00 O ATOM 0 H GLU A 6 -1.200 -3.927 -6.976 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.887 -4.551 -7.087 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.256 -2.030 -7.110 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.968 -1.894 -7.460 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.168 -3.407 -5.259 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.602 -2.697 -4.917 1.00 0.00 H new ATOM 84 N ARG A 7 -2.835 -3.129 -9.889 1.00 0.00 N ATOM 85 CA ARG A 7 -3.150 -2.953 -11.302 1.00 0.00 C ATOM 86 C ARG A 7 -3.412 -4.299 -11.971 1.00 0.00 C ATOM 87 O ARG A 7 -4.389 -4.460 -12.703 1.00 0.00 O ATOM 88 CB ARG A 7 -2.007 -2.230 -12.016 1.00 0.00 C ATOM 89 CG ARG A 7 -2.429 -0.929 -12.679 1.00 0.00 C ATOM 90 CD ARG A 7 -3.007 -1.172 -14.064 1.00 0.00 C ATOM 91 NE ARG A 7 -1.966 -1.267 -15.084 1.00 0.00 N ATOM 92 CZ ARG A 7 -2.209 -1.227 -16.389 1.00 0.00 C ATOM 93 NH1 ARG A 7 -3.452 -1.094 -16.831 1.00 0.00 N ATOM 94 NH2 ARG A 7 -1.208 -1.320 -17.255 1.00 0.00 N ATOM 0 H ARG A 7 -1.952 -2.709 -9.599 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.054 -2.348 -11.375 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.215 -2.021 -11.297 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.585 -2.893 -12.771 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.170 -0.426 -12.057 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.570 -0.262 -12.754 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.592 -2.092 -14.056 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.691 -0.362 -14.318 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.999 -1.370 -14.777 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.224 -1.022 -16.168 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.636 -1.064 -17.834 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.251 -1.422 -16.919 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.396 -1.289 -18.257 1.00 0.00 H new ATOM 108 N MET A 8 -2.534 -5.263 -11.715 1.00 0.00 N ATOM 109 CA MET A 8 -2.671 -6.595 -12.293 1.00 0.00 C ATOM 110 C MET A 8 -4.006 -7.222 -11.902 1.00 0.00 C ATOM 111 O MET A 8 -4.685 -7.828 -12.732 1.00 0.00 O ATOM 112 CB MET A 8 -1.520 -7.493 -11.836 1.00 0.00 C ATOM 113 CG MET A 8 -0.271 -7.362 -12.692 1.00 0.00 C ATOM 114 SD MET A 8 0.700 -8.880 -12.742 1.00 0.00 S ATOM 115 CE MET A 8 1.806 -8.531 -14.107 1.00 0.00 C ATOM 0 H MET A 8 -1.720 -5.147 -11.111 1.00 0.00 H new ATOM 0 HA MET A 8 -2.638 -6.498 -13.378 1.00 0.00 H new ATOM 0 HB2 MET A 8 -1.270 -7.252 -10.803 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.852 -8.531 -11.849 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.558 -7.086 -13.707 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.347 -6.553 -12.304 1.00 0.00 H new ATOM 0 HE1 MET A 8 2.472 -9.380 -14.262 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.224 -8.357 -15.012 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.397 -7.644 -13.879 1.00 0.00 H new ATOM 125 N CYS A 9 -4.377 -7.072 -10.635 1.00 0.00 N ATOM 126 CA CYS A 9 -5.630 -7.624 -10.134 1.00 0.00 C ATOM 127 C CYS A 9 -6.824 -6.863 -10.702 1.00 0.00 C ATOM 128 O CYS A 9 -7.943 -7.375 -10.725 1.00 0.00 O ATOM 129 CB CYS A 9 -5.658 -7.572 -8.605 1.00 0.00 C ATOM 130 SG CYS A 9 -4.346 -8.549 -7.804 1.00 0.00 S ATOM 0 H CYS A 9 -3.827 -6.572 -9.936 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.697 -8.663 -10.457 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.569 -6.534 -8.286 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.627 -7.931 -8.258 1.00 0.00 H new ATOM 135 N GLN A 10 -6.577 -5.640 -11.159 1.00 0.00 N ATOM 136 CA GLN A 10 -7.633 -4.809 -11.726 1.00 0.00 C ATOM 137 C GLN A 10 -8.316 -5.517 -12.891 1.00 0.00 C ATOM 138 O GLN A 10 -9.502 -5.310 -13.147 1.00 0.00 O ATOM 139 CB GLN A 10 -7.061 -3.469 -12.193 1.00 0.00 C ATOM 140 CG GLN A 10 -8.093 -2.355 -12.252 1.00 0.00 C ATOM 141 CD GLN A 10 -8.381 -1.753 -10.890 1.00 0.00 C ATOM 142 OE1 GLN A 10 -7.483 -1.236 -10.225 1.00 0.00 O ATOM 143 NE2 GLN A 10 -9.638 -1.816 -10.468 1.00 0.00 N ATOM 0 H GLN A 10 -5.656 -5.202 -11.148 1.00 0.00 H new ATOM 0 HA GLN A 10 -8.375 -4.628 -10.949 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.256 -3.172 -11.520 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.619 -3.597 -13.181 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.739 -1.573 -12.923 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -9.019 -2.744 -12.676 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -10.351 -2.254 -11.052 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.891 -1.427 -9.560 1.00 0.00 H new ATOM 152 N ARG A 11 -7.559 -6.354 -13.594 1.00 0.00 N ATOM 153 CA ARG A 11 -8.092 -7.092 -14.734 1.00 0.00 C ATOM 154 C ARG A 11 -9.245 -7.994 -14.306 1.00 0.00 C ATOM 155 O ARG A 11 -10.120 -8.323 -15.108 1.00 0.00 O ATOM 156 CB ARG A 11 -6.990 -7.929 -15.386 1.00 0.00 C ATOM 157 CG ARG A 11 -6.617 -9.170 -14.591 1.00 0.00 C ATOM 158 CD ARG A 11 -5.212 -9.645 -14.927 1.00 0.00 C ATOM 159 NE ARG A 11 -5.221 -10.923 -15.634 1.00 0.00 N ATOM 160 CZ ARG A 11 -5.439 -11.040 -16.939 1.00 0.00 C ATOM 161 NH1 ARG A 11 -5.666 -9.962 -17.676 1.00 0.00 N ATOM 162 NH2 ARG A 11 -5.432 -12.239 -17.509 1.00 0.00 N ATOM 0 H ARG A 11 -6.576 -6.538 -13.395 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.468 -6.370 -15.459 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.315 -8.230 -16.382 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.102 -7.309 -15.514 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.684 -8.954 -13.525 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.331 -9.966 -14.801 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.713 -8.895 -15.540 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.633 -9.743 -14.009 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.050 -11.773 -15.096 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.674 -9.039 -17.241 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.833 -10.055 -18.678 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.259 -13.071 -16.945 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.599 -12.328 -18.511 1.00 0.00 H new ATOM 176 N TYR A 12 -9.240 -8.391 -13.038 1.00 0.00 N ATOM 177 CA TYR A 12 -10.284 -9.258 -12.505 1.00 0.00 C ATOM 178 C TYR A 12 -11.396 -8.437 -11.858 1.00 0.00 C ATOM 179 O TYR A 12 -11.334 -8.114 -10.671 1.00 0.00 O ATOM 180 CB TYR A 12 -9.695 -10.233 -11.484 1.00 0.00 C ATOM 181 CG TYR A 12 -8.421 -10.901 -11.951 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.429 -11.780 -13.027 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.211 -10.654 -11.315 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.268 -12.394 -13.456 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.045 -11.262 -11.738 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.078 -12.131 -12.809 1.00 0.00 C ATOM 187 OH TYR A 12 -4.919 -12.739 -13.233 1.00 0.00 O ATOM 0 H TYR A 12 -8.525 -8.126 -12.361 1.00 0.00 H new ATOM 0 HA TYR A 12 -10.709 -9.824 -13.334 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.496 -9.698 -10.556 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.436 -11.000 -11.257 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.358 -11.987 -13.537 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.181 -9.975 -10.476 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.292 -13.076 -14.293 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.112 -11.058 -11.233 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.171 -12.445 -12.672 1.00 0.00 H new ATOM 197 N HIS A 13 -12.412 -8.104 -12.647 1.00 0.00 N ATOM 198 CA HIS A 13 -13.540 -7.322 -12.152 1.00 0.00 C ATOM 199 C HIS A 13 -14.487 -8.192 -11.332 1.00 0.00 C ATOM 200 O HIS A 13 -15.658 -8.350 -11.679 1.00 0.00 O ATOM 201 CB HIS A 13 -14.295 -6.683 -13.318 1.00 0.00 C ATOM 202 CG HIS A 13 -14.978 -5.400 -12.957 1.00 0.00 C ATOM 203 ND1 HIS A 13 -16.187 -5.351 -12.295 1.00 0.00 N ATOM 204 CD2 HIS A 13 -14.615 -4.113 -13.169 1.00 0.00 C ATOM 205 CE1 HIS A 13 -16.538 -4.089 -12.117 1.00 0.00 C ATOM 206 NE2 HIS A 13 -15.600 -3.318 -12.638 1.00 0.00 N ATOM 0 H HIS A 13 -12.478 -8.363 -13.631 1.00 0.00 H new ATOM 0 HA HIS A 13 -13.149 -6.535 -11.507 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.597 -6.496 -14.134 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -15.038 -7.389 -13.690 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -13.717 -3.775 -13.664 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -17.438 -3.746 -11.629 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.607 -2.298 -12.645 1.00 0.00 H new ATOM 214 N ASP A 14 -13.973 -8.756 -10.245 1.00 0.00 N ATOM 215 CA ASP A 14 -14.773 -9.611 -9.375 1.00 0.00 C ATOM 216 C ASP A 14 -14.020 -9.933 -8.088 1.00 0.00 C ATOM 217 O ASP A 14 -12.897 -10.436 -8.124 1.00 0.00 O ATOM 218 CB ASP A 14 -15.146 -10.905 -10.100 1.00 0.00 C ATOM 219 CG ASP A 14 -16.525 -10.839 -10.729 1.00 0.00 C ATOM 220 OD1 ASP A 14 -17.417 -10.201 -10.134 1.00 0.00 O ATOM 221 OD2 ASP A 14 -16.710 -11.428 -11.815 1.00 0.00 O ATOM 0 H ASP A 14 -13.006 -8.637 -9.945 1.00 0.00 H new ATOM 0 HA ASP A 14 -15.685 -9.073 -9.116 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -14.406 -11.111 -10.874 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.110 -11.736 -9.396 1.00 0.00 H new ATOM 226 N ARG A 15 -14.646 -9.640 -6.953 1.00 0.00 N ATOM 227 CA ARG A 15 -14.035 -9.896 -5.655 1.00 0.00 C ATOM 228 C ARG A 15 -13.590 -11.351 -5.542 1.00 0.00 C ATOM 229 O ARG A 15 -12.653 -11.669 -4.810 1.00 0.00 O ATOM 230 CB ARG A 15 -15.017 -9.563 -4.530 1.00 0.00 C ATOM 231 CG ARG A 15 -16.097 -10.614 -4.333 1.00 0.00 C ATOM 232 CD ARG A 15 -17.033 -10.244 -3.193 1.00 0.00 C ATOM 233 NE ARG A 15 -18.161 -11.165 -3.090 1.00 0.00 N ATOM 234 CZ ARG A 15 -18.087 -12.355 -2.504 1.00 0.00 C ATOM 235 NH1 ARG A 15 -16.944 -12.765 -1.971 1.00 0.00 N ATOM 236 NH2 ARG A 15 -19.157 -13.137 -2.449 1.00 0.00 N ATOM 0 H ARG A 15 -15.577 -9.225 -6.906 1.00 0.00 H new ATOM 0 HA ARG A 15 -13.157 -9.257 -5.562 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -14.463 -9.445 -3.599 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -15.490 -8.604 -4.744 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -16.670 -10.726 -5.254 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -15.634 -11.579 -4.126 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -16.479 -10.244 -2.255 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -17.405 -9.231 -3.344 1.00 0.00 H new ATOM 0 HE ARG A 15 -19.055 -10.879 -3.490 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -16.119 -12.166 -2.010 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -16.890 -13.679 -1.522 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -20.038 -12.825 -2.857 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -19.099 -14.050 -1.999 1.00 0.00 H new ATOM 250 N ARG A 16 -14.270 -12.231 -6.270 1.00 0.00 N ATOM 251 CA ARG A 16 -13.947 -13.652 -6.250 1.00 0.00 C ATOM 252 C ARG A 16 -12.555 -13.901 -6.823 1.00 0.00 C ATOM 253 O ARG A 16 -11.656 -14.361 -6.120 1.00 0.00 O ATOM 254 CB ARG A 16 -14.987 -14.445 -7.043 1.00 0.00 C ATOM 255 CG ARG A 16 -16.421 -14.052 -6.730 1.00 0.00 C ATOM 256 CD ARG A 16 -17.414 -14.954 -7.447 1.00 0.00 C ATOM 257 NE ARG A 16 -17.399 -16.315 -6.918 1.00 0.00 N ATOM 258 CZ ARG A 16 -17.873 -17.365 -7.578 1.00 0.00 C ATOM 259 NH1 ARG A 16 -18.397 -17.212 -8.787 1.00 0.00 N ATOM 260 NH2 ARG A 16 -17.823 -18.573 -7.030 1.00 0.00 N ATOM 0 H ARG A 16 -15.048 -11.984 -6.881 1.00 0.00 H new ATOM 0 HA ARG A 16 -13.959 -13.987 -5.213 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -14.805 -14.303 -8.108 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -14.857 -15.507 -6.836 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -16.588 -14.107 -5.654 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -16.589 -13.016 -7.026 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -18.417 -14.538 -7.350 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -17.180 -14.976 -8.511 1.00 0.00 H new ATOM 0 HE ARG A 16 -17.003 -16.467 -5.991 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -18.437 -16.286 -9.212 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -18.760 -18.021 -9.291 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -17.420 -18.695 -6.101 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -18.187 -19.379 -7.538 1.00 0.00 H new ATOM 274 N GLU A 17 -12.386 -13.594 -8.106 1.00 0.00 N ATOM 275 CA GLU A 17 -11.104 -13.786 -8.774 1.00 0.00 C ATOM 276 C GLU A 17 -10.004 -12.989 -8.079 1.00 0.00 C ATOM 277 O GLU A 17 -8.821 -13.317 -8.185 1.00 0.00 O ATOM 278 CB GLU A 17 -11.201 -13.370 -10.243 1.00 0.00 C ATOM 279 CG GLU A 17 -11.928 -14.379 -11.115 1.00 0.00 C ATOM 280 CD GLU A 17 -11.722 -14.126 -12.596 1.00 0.00 C ATOM 281 OE1 GLU A 17 -10.625 -14.438 -13.105 1.00 0.00 O ATOM 282 OE2 GLU A 17 -12.659 -13.616 -13.246 1.00 0.00 O ATOM 0 H GLU A 17 -13.120 -13.212 -8.702 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.851 -14.845 -8.721 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.715 -12.411 -10.307 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.196 -13.220 -10.636 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -11.580 -15.383 -10.870 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.994 -14.347 -10.890 1.00 0.00 H new ATOM 289 N LYS A 18 -10.401 -11.939 -7.368 1.00 0.00 N ATOM 290 CA LYS A 18 -9.451 -11.094 -6.655 1.00 0.00 C ATOM 291 C LYS A 18 -8.764 -11.870 -5.536 1.00 0.00 C ATOM 292 O LYS A 18 -7.585 -11.660 -5.254 1.00 0.00 O ATOM 293 CB LYS A 18 -10.162 -9.868 -6.077 1.00 0.00 C ATOM 294 CG LYS A 18 -9.222 -8.725 -5.735 1.00 0.00 C ATOM 295 CD LYS A 18 -9.816 -7.380 -6.120 1.00 0.00 C ATOM 296 CE LYS A 18 -9.924 -7.230 -7.630 1.00 0.00 C ATOM 297 NZ LYS A 18 -11.137 -6.462 -8.026 1.00 0.00 N ATOM 0 H LYS A 18 -11.375 -11.653 -7.270 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.691 -10.766 -7.365 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.903 -9.516 -6.795 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.704 -10.163 -5.178 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.007 -8.737 -4.666 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.273 -8.866 -6.252 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.804 -7.276 -5.671 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.197 -6.579 -5.717 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.035 -6.726 -8.009 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.952 -8.217 -8.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.454 -6.774 -8.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.894 -6.628 -7.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.911 -5.447 -8.056 1.00 0.00 H new ATOM 311 N LYS A 19 -9.510 -12.770 -4.903 1.00 0.00 N ATOM 312 CA LYS A 19 -8.973 -13.581 -3.817 1.00 0.00 C ATOM 313 C LYS A 19 -7.669 -14.254 -4.233 1.00 0.00 C ATOM 314 O LYS A 19 -6.626 -14.040 -3.617 1.00 0.00 O ATOM 315 CB LYS A 19 -9.993 -14.640 -3.391 1.00 0.00 C ATOM 316 CG LYS A 19 -11.341 -14.062 -2.997 1.00 0.00 C ATOM 317 CD LYS A 19 -12.020 -14.906 -1.932 1.00 0.00 C ATOM 318 CE LYS A 19 -11.536 -14.539 -0.538 1.00 0.00 C ATOM 319 NZ LYS A 19 -10.341 -15.334 -0.139 1.00 0.00 N ATOM 0 H LYS A 19 -10.488 -12.956 -5.124 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.768 -12.923 -2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.135 -15.346 -4.209 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.589 -15.204 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.208 -13.046 -2.627 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.982 -13.999 -3.876 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.100 -14.769 -1.991 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.822 -15.961 -2.121 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.293 -13.477 -0.506 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.339 -14.704 0.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.328 -15.446 0.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.382 -16.271 -0.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.478 -14.841 -0.445 1.00 0.00 H new ATOM 333 N GLN A 20 -7.737 -15.067 -5.283 1.00 0.00 N ATOM 334 CA GLN A 20 -6.561 -15.770 -5.781 1.00 0.00 C ATOM 335 C GLN A 20 -5.432 -14.792 -6.088 1.00 0.00 C ATOM 336 O GLN A 20 -4.258 -15.095 -5.872 1.00 0.00 O ATOM 337 CB GLN A 20 -6.913 -16.571 -7.036 1.00 0.00 C ATOM 338 CG GLN A 20 -5.878 -17.624 -7.396 1.00 0.00 C ATOM 339 CD GLN A 20 -6.108 -18.939 -6.678 1.00 0.00 C ATOM 340 OE1 GLN A 20 -5.733 -19.099 -5.516 1.00 0.00 O ATOM 341 NE2 GLN A 20 -6.728 -19.890 -7.367 1.00 0.00 N ATOM 0 H GLN A 20 -8.593 -15.255 -5.804 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.222 -16.455 -5.004 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.877 -17.057 -6.888 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.028 -15.884 -7.875 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.898 -17.794 -8.472 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.884 -17.250 -7.151 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.022 -19.714 -8.328 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.911 -20.796 -6.935 1.00 0.00 H new ATOM 350 N CYS A 21 -5.794 -13.618 -6.594 1.00 0.00 N ATOM 351 CA CYS A 21 -4.811 -12.595 -6.932 1.00 0.00 C ATOM 352 C CYS A 21 -4.103 -12.087 -5.680 1.00 0.00 C ATOM 353 O CYS A 21 -2.876 -11.987 -5.646 1.00 0.00 O ATOM 354 CB CYS A 21 -5.487 -11.430 -7.658 1.00 0.00 C ATOM 355 SG CYS A 21 -4.340 -10.380 -8.607 1.00 0.00 S ATOM 0 H CYS A 21 -6.761 -13.351 -6.779 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.068 -13.043 -7.591 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.243 -11.827 -8.335 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.007 -10.812 -6.926 1.00 0.00 H new ATOM 360 N MET A 22 -4.884 -11.766 -4.654 1.00 0.00 N ATOM 361 CA MET A 22 -4.331 -11.270 -3.399 1.00 0.00 C ATOM 362 C MET A 22 -3.417 -12.310 -2.758 1.00 0.00 C ATOM 363 O MET A 22 -2.322 -11.989 -2.296 1.00 0.00 O ATOM 364 CB MET A 22 -5.456 -10.898 -2.432 1.00 0.00 C ATOM 365 CG MET A 22 -6.259 -9.685 -2.872 1.00 0.00 C ATOM 366 SD MET A 22 -5.539 -8.133 -2.302 1.00 0.00 S ATOM 367 CE MET A 22 -6.536 -7.810 -0.849 1.00 0.00 C ATOM 0 H MET A 22 -5.901 -11.840 -4.667 1.00 0.00 H new ATOM 0 HA MET A 22 -3.741 -10.380 -3.618 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.128 -11.749 -2.325 1.00 0.00 H new ATOM 0 HB3 MET A 22 -5.029 -10.703 -1.448 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.325 -9.673 -3.960 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.277 -9.770 -2.492 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.210 -6.880 -0.384 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.583 -7.724 -1.138 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.422 -8.630 -0.140 1.00 0.00 H new ATOM 377 N LYS A 23 -3.873 -13.557 -2.734 1.00 0.00 N ATOM 378 CA LYS A 23 -3.097 -14.645 -2.151 1.00 0.00 C ATOM 379 C LYS A 23 -1.767 -14.815 -2.878 1.00 0.00 C ATOM 380 O LYS A 23 -0.750 -15.135 -2.264 1.00 0.00 O ATOM 381 CB LYS A 23 -3.891 -15.952 -2.207 1.00 0.00 C ATOM 382 CG LYS A 23 -4.729 -16.208 -0.966 1.00 0.00 C ATOM 383 CD LYS A 23 -3.905 -16.841 0.143 1.00 0.00 C ATOM 384 CE LYS A 23 -3.554 -18.285 -0.179 1.00 0.00 C ATOM 385 NZ LYS A 23 -3.379 -19.101 1.055 1.00 0.00 N ATOM 0 H LYS A 23 -4.777 -13.840 -3.112 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.893 -14.395 -1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.545 -15.933 -3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.199 -16.782 -2.345 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.155 -15.269 -0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.564 -16.862 -1.218 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.990 -16.267 0.291 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.461 -16.801 1.079 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.340 -18.721 -0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.636 -18.314 -0.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.141 -20.079 0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.612 -18.700 1.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.263 -19.095 1.603 1.00 0.00 H new ATOM 399 N GLY A 24 -1.782 -14.597 -4.190 1.00 0.00 N ATOM 400 CA GLY A 24 -0.571 -14.729 -4.977 1.00 0.00 C ATOM 401 C GLY A 24 0.426 -13.621 -4.700 1.00 0.00 C ATOM 402 O GLY A 24 1.636 -13.846 -4.715 1.00 0.00 O ATOM 0 H GLY A 24 -2.611 -14.331 -4.721 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.107 -15.692 -4.765 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.828 -14.726 -6.036 1.00 0.00 H new ATOM 406 N CYS A 25 -0.083 -12.420 -4.447 1.00 0.00 N ATOM 407 CA CYS A 25 0.770 -11.271 -4.166 1.00 0.00 C ATOM 408 C CYS A 25 1.312 -11.331 -2.741 1.00 0.00 C ATOM 409 O CYS A 25 2.125 -10.498 -2.340 1.00 0.00 O ATOM 410 CB CYS A 25 -0.007 -9.969 -4.374 1.00 0.00 C ATOM 411 SG CYS A 25 1.037 -8.477 -4.410 1.00 0.00 S ATOM 0 H CYS A 25 -1.082 -12.217 -4.431 1.00 0.00 H new ATOM 0 HA CYS A 25 1.612 -11.298 -4.857 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.561 -10.035 -5.311 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.742 -9.866 -3.576 1.00 0.00 H new ATOM 416 N ARG A 26 0.855 -12.321 -1.981 1.00 0.00 N ATOM 417 CA ARG A 26 1.292 -12.489 -0.601 1.00 0.00 C ATOM 418 C ARG A 26 2.669 -13.144 -0.543 1.00 0.00 C ATOM 419 O ARG A 26 3.239 -13.321 0.534 1.00 0.00 O ATOM 420 CB ARG A 26 0.281 -13.332 0.178 1.00 0.00 C ATOM 421 CG ARG A 26 -0.386 -12.582 1.320 1.00 0.00 C ATOM 422 CD ARG A 26 0.087 -13.092 2.673 1.00 0.00 C ATOM 423 NE ARG A 26 1.111 -12.229 3.256 1.00 0.00 N ATOM 424 CZ ARG A 26 0.864 -11.015 3.733 1.00 0.00 C ATOM 425 NH1 ARG A 26 -0.367 -10.523 3.697 1.00 0.00 N ATOM 426 NH2 ARG A 26 1.848 -10.290 4.248 1.00 0.00 N ATOM 0 H ARG A 26 0.182 -13.019 -2.298 1.00 0.00 H new ATOM 0 HA ARG A 26 1.359 -11.501 -0.145 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.487 -13.689 -0.508 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.786 -14.212 0.578 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.167 -11.518 1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.468 -12.692 1.246 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.762 -13.157 3.353 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.484 -14.101 2.561 1.00 0.00 H new ATOM 0 HE ARG A 26 2.068 -12.578 3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.127 -11.078 3.302 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.554 -9.590 4.064 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.796 -10.665 4.278 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.657 -9.357 4.614 1.00 0.00 H new ATOM 440 N TYR A 27 3.197 -13.503 -1.708 1.00 0.00 N ATOM 441 CA TYR A 27 4.505 -14.141 -1.790 1.00 0.00 C ATOM 442 C TYR A 27 5.178 -13.835 -3.125 1.00 0.00 C ATOM 443 O TYR A 27 5.806 -14.703 -3.729 1.00 0.00 O ATOM 444 CB TYR A 27 4.370 -15.654 -1.609 1.00 0.00 C ATOM 445 CG TYR A 27 3.814 -16.056 -0.262 1.00 0.00 C ATOM 446 CD1 TYR A 27 4.624 -16.083 0.866 1.00 0.00 C ATOM 447 CD2 TYR A 27 2.477 -16.407 -0.117 1.00 0.00 C ATOM 448 CE1 TYR A 27 4.120 -16.450 2.099 1.00 0.00 C ATOM 449 CE2 TYR A 27 1.964 -16.774 1.112 1.00 0.00 C ATOM 450 CZ TYR A 27 2.790 -16.795 2.217 1.00 0.00 C ATOM 451 OH TYR A 27 2.284 -17.159 3.444 1.00 0.00 O ATOM 0 H TYR A 27 2.739 -13.363 -2.609 1.00 0.00 H new ATOM 0 HA TYR A 27 5.127 -13.740 -0.990 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.723 -16.049 -2.392 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.348 -16.116 -1.741 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.666 -15.812 0.778 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.828 -16.393 -0.980 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.764 -16.467 2.966 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.922 -17.043 1.207 1.00 0.00 H new ATOM 0 HH TYR A 27 1.331 -17.371 3.355 1.00 0.00 H new