USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 37 THR OG1 : rot 180:sc= 0.448 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -144:sc= 0.498 (180deg=-0.0306) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 GLN : amide:sc= 1.33 K(o=1.3,f=-6.7!) USER MOD Single : A 14 ASN : amide:sc= 0.136 K(o=0.14,f=-3.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 173:sc= 0.627 (180deg=0.611) USER MOD Single : A 24 HIS : no HD1:sc= -0.298 X(o=-0.3,f=-0.14) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 0.941 (180deg=0.94) USER MOD Single : A 30 LYS NZ :NH3+ -176:sc= 0.703 (180deg=0.693) USER MOD Single : A 35 HIS : no HE2:sc= -1.45 X(o=-1.5,f=-1.5) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ALA A 5 27.631 21.093 28.182 1.00 0.00 N ATOM 76 CA ALA A 5 28.026 21.199 26.777 1.00 0.00 C ATOM 77 C ALA A 5 26.924 21.273 25.690 1.00 0.00 C ATOM 78 O ALA A 5 27.275 21.227 24.508 1.00 0.00 O ATOM 79 CB ALA A 5 29.074 20.117 26.485 1.00 0.00 C ATOM 0 HA ALA A 5 28.437 22.204 26.683 1.00 0.00 H new ATOM 0 HB1 ALA A 5 29.381 20.180 25.441 1.00 0.00 H new ATOM 0 HB2 ALA A 5 29.941 20.267 27.128 1.00 0.00 H new ATOM 0 HB3 ALA A 5 28.645 19.134 26.678 1.00 0.00 H new ATOM 85 N LYS A 6 25.633 21.432 26.035 1.00 0.00 N ATOM 86 CA LYS A 6 24.552 21.710 25.067 1.00 0.00 C ATOM 87 C LYS A 6 23.881 23.080 25.246 1.00 0.00 C ATOM 88 O LYS A 6 22.992 23.411 24.463 1.00 0.00 O ATOM 89 CB LYS A 6 23.519 20.570 25.042 1.00 0.00 C ATOM 90 CG LYS A 6 24.075 19.158 24.849 1.00 0.00 C ATOM 91 CD LYS A 6 24.595 18.971 23.432 1.00 0.00 C ATOM 92 CE LYS A 6 24.928 17.508 23.143 1.00 0.00 C ATOM 93 NZ LYS A 6 26.172 17.064 23.809 1.00 0.00 N1+ ATOM 0 H LYS A 6 25.307 21.371 27.000 1.00 0.00 H new ATOM 0 HA LYS A 6 25.038 21.758 24.092 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.961 20.593 25.978 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.807 20.770 24.241 1.00 0.00 H new ATOM 0 HG2 LYS A 6 24.879 18.978 25.563 1.00 0.00 H new ATOM 0 HG3 LYS A 6 23.296 18.424 25.055 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.848 19.322 22.720 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.485 19.583 23.287 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.100 16.879 23.472 1.00 0.00 H new ATOM 0 HE3 LYS A 6 25.027 17.368 22.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 26.351 16.065 23.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.969 17.644 23.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 26.072 17.170 24.839 1.00 0.00 H new ATOM 107 N ASN A 7 24.301 23.887 26.231 1.00 0.00 N ATOM 108 CA ASN A 7 23.742 25.242 26.451 1.00 0.00 C ATOM 109 C ASN A 7 24.784 26.373 26.518 1.00 0.00 C ATOM 110 O ASN A 7 24.445 27.547 26.349 1.00 0.00 O ATOM 111 CB ASN A 7 22.907 25.248 27.745 1.00 0.00 C ATOM 112 CG ASN A 7 21.486 24.763 27.543 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.558 25.556 27.469 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.253 23.474 27.490 1.00 0.00 N ATOM 0 H ASN A 7 25.030 23.628 26.895 1.00 0.00 H new ATOM 0 HA ASN A 7 23.131 25.452 25.573 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.396 24.618 28.488 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.884 26.260 28.150 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.297 23.132 27.387 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.027 22.813 27.552 1.00 0.00 H new ATOM 121 N GLN A 8 26.040 26.012 26.764 1.00 0.00 N ATOM 122 CA GLN A 8 27.200 26.893 26.922 1.00 0.00 C ATOM 123 C GLN A 8 28.107 26.870 25.686 1.00 0.00 C ATOM 124 O GLN A 8 29.298 27.157 25.766 1.00 0.00 O ATOM 125 CB GLN A 8 27.953 26.534 28.207 1.00 0.00 C ATOM 126 CG GLN A 8 28.305 25.042 28.305 1.00 0.00 C ATOM 127 CD GLN A 8 27.198 24.265 29.002 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.323 23.672 28.376 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.182 24.292 30.309 1.00 0.00 N ATOM 0 H GLN A 8 26.295 25.030 26.866 1.00 0.00 H new ATOM 0 HA GLN A 8 26.848 27.921 27.013 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.870 27.121 28.259 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.345 26.815 29.067 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.466 24.636 27.306 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.240 24.920 28.852 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.914 24.788 30.818 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.438 23.817 30.820 1.00 0.00 H new ATOM 138 N PHE A 9 27.549 26.491 24.536 1.00 0.00 N ATOM 139 CA PHE A 9 28.246 26.414 23.248 1.00 0.00 C ATOM 140 C PHE A 9 29.456 25.477 23.323 1.00 0.00 C ATOM 141 O PHE A 9 30.498 25.741 22.733 1.00 0.00 O ATOM 142 CB PHE A 9 28.506 27.840 22.739 1.00 0.00 C ATOM 143 CG PHE A 9 27.206 28.620 22.704 1.00 0.00 C ATOM 144 CD1 PHE A 9 26.346 28.510 21.592 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.762 29.284 23.862 1.00 0.00 C ATOM 146 CE1 PHE A 9 25.062 29.079 21.636 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.485 29.859 23.906 1.00 0.00 C ATOM 148 CZ PHE A 9 24.633 29.751 22.793 1.00 0.00 C ATOM 0 H PHE A 9 26.568 26.220 24.471 1.00 0.00 H new ATOM 0 HA PHE A 9 27.627 25.941 22.485 1.00 0.00 H new ATOM 0 HB2 PHE A 9 29.224 28.342 23.388 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.946 27.805 21.743 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.675 27.988 20.706 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.410 29.351 24.723 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.406 29.000 20.782 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.157 30.383 24.791 1.00 0.00 H new ATOM 0 HZ PHE A 9 23.645 30.186 22.827 1.00 0.00 H new ATOM 158 N GLY A 10 29.317 24.402 24.109 1.00 0.00 N ATOM 159 CA GLY A 10 30.379 23.426 24.368 1.00 0.00 C ATOM 160 C GLY A 10 31.666 23.996 24.985 1.00 0.00 C ATOM 161 O GLY A 10 32.688 23.308 24.952 1.00 0.00 O ATOM 0 H GLY A 10 28.445 24.183 24.591 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.987 22.657 25.034 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.634 22.935 23.429 1.00 0.00 H new ATOM 165 N CYS A 11 31.648 25.225 25.517 1.00 0.00 N ATOM 166 CA CYS A 11 32.801 25.909 26.058 1.00 0.00 C ATOM 167 C CYS A 11 32.973 25.483 27.515 1.00 0.00 C ATOM 168 O CYS A 11 31.991 25.305 28.249 1.00 0.00 O ATOM 169 CB CYS A 11 32.669 27.422 25.830 1.00 0.00 C ATOM 170 SG CYS A 11 31.940 28.400 27.175 1.00 0.00 S ATOM 0 H CYS A 11 30.794 25.779 25.579 1.00 0.00 H new ATOM 0 HA CYS A 11 33.721 25.631 25.544 1.00 0.00 H new ATOM 0 HB2 CYS A 11 33.662 27.821 25.621 1.00 0.00 H new ATOM 0 HB3 CYS A 11 32.068 27.578 24.934 1.00 0.00 H new ATOM 175 N PHE A 12 34.219 25.282 27.934 1.00 0.00 N ATOM 176 CA PHE A 12 34.516 25.063 29.350 1.00 0.00 C ATOM 177 C PHE A 12 35.939 25.501 29.729 1.00 0.00 C ATOM 178 O PHE A 12 36.691 25.933 28.856 1.00 0.00 O ATOM 179 CB PHE A 12 34.190 23.614 29.736 1.00 0.00 C ATOM 180 CG PHE A 12 35.297 22.590 29.590 1.00 0.00 C ATOM 181 CD1 PHE A 12 35.814 21.968 30.743 1.00 0.00 C ATOM 182 CD2 PHE A 12 35.793 22.232 28.322 1.00 0.00 C ATOM 183 CE1 PHE A 12 36.822 20.999 30.634 1.00 0.00 C ATOM 184 CE2 PHE A 12 36.810 21.266 28.214 1.00 0.00 C ATOM 185 CZ PHE A 12 37.327 20.649 29.368 1.00 0.00 C ATOM 0 H PHE A 12 35.034 25.266 27.321 1.00 0.00 H new ATOM 0 HA PHE A 12 33.869 25.708 29.944 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.860 23.608 30.775 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.345 23.286 29.131 1.00 0.00 H new ATOM 0 HD1 PHE A 12 35.432 22.239 31.716 1.00 0.00 H new ATOM 0 HD2 PHE A 12 35.393 22.698 27.434 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.211 20.522 31.521 1.00 0.00 H new ATOM 0 HE2 PHE A 12 37.195 20.997 27.242 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.109 19.909 29.282 1.00 0.00 H new ATOM 195 N ALA A 13 36.308 25.427 31.016 1.00 0.00 N ATOM 196 CA ALA A 13 37.640 25.767 31.546 1.00 0.00 C ATOM 197 C ALA A 13 38.168 27.163 31.136 1.00 0.00 C ATOM 198 O ALA A 13 39.378 27.398 31.033 1.00 0.00 O ATOM 199 CB ALA A 13 38.606 24.612 31.249 1.00 0.00 C ATOM 0 H ALA A 13 35.665 25.118 31.745 1.00 0.00 H new ATOM 0 HA ALA A 13 37.552 25.875 32.627 1.00 0.00 H new ATOM 0 HB1 ALA A 13 39.595 24.855 31.638 1.00 0.00 H new ATOM 0 HB2 ALA A 13 38.242 23.702 31.726 1.00 0.00 H new ATOM 0 HB3 ALA A 13 38.668 24.457 30.172 1.00 0.00 H new ATOM 205 N ASN A 14 37.247 28.099 30.890 1.00 0.00 N ATOM 206 CA ASN A 14 37.496 29.428 30.324 1.00 0.00 C ATOM 207 C ASN A 14 38.167 29.417 28.924 1.00 0.00 C ATOM 208 O ASN A 14 38.984 30.294 28.618 1.00 0.00 O ATOM 209 CB ASN A 14 38.187 30.371 31.343 1.00 0.00 C ATOM 210 CG ASN A 14 37.458 30.604 32.642 1.00 0.00 C ATOM 211 OD1 ASN A 14 36.784 29.754 33.199 1.00 0.00 O ATOM 212 ND2 ASN A 14 37.603 31.779 33.188 1.00 0.00 N ATOM 0 H ASN A 14 36.259 27.943 31.090 1.00 0.00 H new ATOM 0 HA ASN A 14 36.512 29.853 30.127 1.00 0.00 H new ATOM 0 HB2 ASN A 14 39.172 29.964 31.572 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.345 31.336 30.862 1.00 0.00 H new ATOM 0 HD21 ASN A 14 37.153 31.986 34.080 1.00 0.00 H new ATOM 0 HD22 ASN A 14 38.166 32.491 32.724 1.00 0.00 H new ATOM 219 N VAL A 15 37.844 28.440 28.068 1.00 0.00 N ATOM 220 CA VAL A 15 38.390 28.269 26.706 1.00 0.00 C ATOM 221 C VAL A 15 37.275 28.429 25.660 1.00 0.00 C ATOM 222 O VAL A 15 36.111 28.143 25.937 1.00 0.00 O ATOM 223 CB VAL A 15 39.105 26.904 26.554 1.00 0.00 C ATOM 224 CG1 VAL A 15 40.123 26.935 25.404 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.924 26.477 27.782 1.00 0.00 C ATOM 0 H VAL A 15 37.168 27.715 28.310 1.00 0.00 H new ATOM 0 HA VAL A 15 39.135 29.047 26.537 1.00 0.00 H new ATOM 0 HB VAL A 15 38.284 26.206 26.388 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.609 25.963 25.322 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.610 27.164 24.470 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.874 27.700 25.603 1.00 0.00 H new ATOM 0 HG21 VAL A 15 40.391 25.511 27.590 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.696 27.220 27.981 1.00 0.00 H new ATOM 0 HG23 VAL A 15 39.267 26.397 28.648 1.00 0.00 H new ATOM 235 N ASP A 16 37.610 28.861 24.442 1.00 0.00 N ATOM 236 CA ASP A 16 36.660 29.033 23.337 1.00 0.00 C ATOM 237 C ASP A 16 36.715 27.761 22.509 1.00 0.00 C ATOM 238 O ASP A 16 37.610 27.513 21.695 1.00 0.00 O ATOM 239 CB ASP A 16 36.942 30.324 22.555 1.00 0.00 C ATOM 240 CG ASP A 16 35.783 30.689 21.623 1.00 0.00 C ATOM 241 OD1 ASP A 16 35.937 30.528 20.385 1.00 0.00 O ATOM 242 OD2 ASP A 16 34.731 31.127 22.142 1.00 0.00 O1- ATOM 0 H ASP A 16 38.567 29.106 24.190 1.00 0.00 H new ATOM 0 HA ASP A 16 35.638 29.167 23.692 1.00 0.00 H new ATOM 0 HB2 ASP A 16 37.117 31.142 23.254 1.00 0.00 H new ATOM 0 HB3 ASP A 16 37.854 30.203 21.971 1.00 0.00 H new ATOM 247 N VAL A 17 35.758 26.907 22.836 1.00 0.00 N ATOM 248 CA VAL A 17 35.751 25.498 22.488 1.00 0.00 C ATOM 249 C VAL A 17 34.428 25.072 21.847 1.00 0.00 C ATOM 250 O VAL A 17 33.394 25.700 22.042 1.00 0.00 O ATOM 251 CB VAL A 17 36.098 24.747 23.789 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.861 23.230 23.722 1.00 0.00 C ATOM 253 CG2 VAL A 17 37.568 24.881 24.162 1.00 0.00 C ATOM 0 H VAL A 17 34.936 27.188 23.370 1.00 0.00 H new ATOM 0 HA VAL A 17 36.485 25.260 21.718 1.00 0.00 H new ATOM 0 HB VAL A 17 35.434 25.214 24.517 1.00 0.00 H new ATOM 0 HG11 VAL A 17 36.129 22.777 24.677 1.00 0.00 H new ATOM 0 HG12 VAL A 17 34.810 23.035 23.511 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.476 22.800 22.931 1.00 0.00 H new ATOM 0 HG21 VAL A 17 37.760 24.334 25.085 1.00 0.00 H new ATOM 0 HG22 VAL A 17 38.185 24.471 23.362 1.00 0.00 H new ATOM 0 HG23 VAL A 17 37.812 25.933 24.306 1.00 0.00 H new ATOM 263 N LYS A 18 34.533 24.005 21.054 1.00 0.00 N ATOM 264 CA LYS A 18 33.605 23.316 20.125 1.00 0.00 C ATOM 265 C LYS A 18 32.517 24.147 19.449 1.00 0.00 C ATOM 266 O LYS A 18 32.531 24.312 18.225 1.00 0.00 O ATOM 267 CB LYS A 18 32.987 22.076 20.808 1.00 0.00 C ATOM 268 CG LYS A 18 33.968 20.943 21.150 1.00 0.00 C ATOM 269 CD LYS A 18 34.610 20.296 19.915 1.00 0.00 C ATOM 270 CE LYS A 18 35.433 19.083 20.358 1.00 0.00 C ATOM 271 NZ LYS A 18 36.236 18.534 19.242 1.00 0.00 N1+ ATOM 0 H LYS A 18 35.426 23.513 21.042 1.00 0.00 H new ATOM 0 HA LYS A 18 34.253 23.042 19.292 1.00 0.00 H new ATOM 0 HB2 LYS A 18 32.497 22.397 21.727 1.00 0.00 H new ATOM 0 HB3 LYS A 18 32.211 21.675 20.157 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.754 21.336 21.795 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.442 20.177 21.720 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.840 19.990 19.207 1.00 0.00 H new ATOM 0 HD3 LYS A 18 35.247 21.016 19.401 1.00 0.00 H new ATOM 0 HE2 LYS A 18 36.094 19.370 21.176 1.00 0.00 H new ATOM 0 HE3 LYS A 18 34.767 18.311 20.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 36.781 17.714 19.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 35.603 18.238 18.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 36.889 19.264 18.892 1.00 0.00 H new ATOM 285 N GLY A 19 31.570 24.645 20.227 1.00 0.00 N ATOM 286 CA GLY A 19 30.490 25.507 19.737 1.00 0.00 C ATOM 287 C GLY A 19 30.922 26.961 19.555 1.00 0.00 C ATOM 288 O GLY A 19 30.229 27.700 18.855 1.00 0.00 O ATOM 0 H GLY A 19 31.523 24.464 21.230 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.127 25.120 18.785 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.655 25.467 20.436 1.00 0.00 H new ATOM 292 N ASP A 20 32.082 27.328 20.111 1.00 0.00 N ATOM 293 CA ASP A 20 32.744 28.634 20.071 1.00 0.00 C ATOM 294 C ASP A 20 31.827 29.754 20.580 1.00 0.00 C ATOM 295 O ASP A 20 30.965 30.265 19.856 1.00 0.00 O ATOM 296 CB ASP A 20 33.267 28.928 18.662 1.00 0.00 C ATOM 297 CG ASP A 20 34.583 28.256 18.263 1.00 0.00 C ATOM 298 OD1 ASP A 20 34.984 27.212 18.832 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.218 28.753 17.304 1.00 0.00 O1- ATOM 0 H ASP A 20 32.630 26.656 20.649 1.00 0.00 H new ATOM 0 HA ASP A 20 33.598 28.597 20.748 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.502 28.629 17.946 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.392 30.006 18.564 1.00 0.00 H new ATOM 304 N CYS A 21 32.030 30.179 21.829 1.00 0.00 N ATOM 305 CA CYS A 21 31.216 31.217 22.464 1.00 0.00 C ATOM 306 C CYS A 21 31.293 32.549 21.691 1.00 0.00 C ATOM 307 O CYS A 21 30.295 33.268 21.581 1.00 0.00 O ATOM 308 CB CYS A 21 31.654 31.338 23.936 1.00 0.00 C ATOM 309 SG CYS A 21 30.725 32.488 24.988 1.00 0.00 S ATOM 0 H CYS A 21 32.767 29.811 22.431 1.00 0.00 H new ATOM 0 HA CYS A 21 30.162 30.941 22.440 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.598 30.347 24.387 1.00 0.00 H new ATOM 0 HB3 CYS A 21 32.702 31.637 23.953 1.00 0.00 H new ATOM 314 N LYS A 22 32.444 32.816 21.050 1.00 0.00 N ATOM 315 CA LYS A 22 32.663 33.881 20.059 1.00 0.00 C ATOM 316 C LYS A 22 31.481 34.060 19.085 1.00 0.00 C ATOM 317 O LYS A 22 31.049 35.195 18.883 1.00 0.00 O ATOM 318 CB LYS A 22 33.953 33.507 19.297 1.00 0.00 C ATOM 319 CG LYS A 22 34.374 34.467 18.171 1.00 0.00 C ATOM 320 CD LYS A 22 34.997 35.786 18.637 1.00 0.00 C ATOM 321 CE LYS A 22 36.446 35.585 19.097 1.00 0.00 C ATOM 322 NZ LYS A 22 37.133 36.872 19.354 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.287 32.267 21.218 1.00 0.00 H new ATOM 0 HA LYS A 22 32.753 34.840 20.569 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.770 33.442 20.016 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.824 32.512 18.870 1.00 0.00 H new ATOM 0 HG2 LYS A 22 35.088 33.954 17.526 1.00 0.00 H new ATOM 0 HG3 LYS A 22 33.499 34.692 17.562 1.00 0.00 H new ATOM 0 HD2 LYS A 22 34.968 36.512 17.824 1.00 0.00 H new ATOM 0 HD3 LYS A 22 34.408 36.200 19.455 1.00 0.00 H new ATOM 0 HE2 LYS A 22 36.457 34.981 20.004 1.00 0.00 H new ATOM 0 HE3 LYS A 22 36.993 35.028 18.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 38.067 36.689 19.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 37.251 37.387 18.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.564 37.444 20.010 1.00 0.00 H new ATOM 336 N ARG A 23 30.941 32.980 18.498 1.00 0.00 N ATOM 337 CA ARG A 23 29.951 33.034 17.396 1.00 0.00 C ATOM 338 C ARG A 23 28.550 33.461 17.842 1.00 0.00 C ATOM 339 O ARG A 23 27.937 34.326 17.215 1.00 0.00 O ATOM 340 CB ARG A 23 29.849 31.674 16.695 1.00 0.00 C ATOM 341 CG ARG A 23 31.187 31.089 16.231 1.00 0.00 C ATOM 342 CD ARG A 23 30.958 29.816 15.412 1.00 0.00 C ATOM 343 NE ARG A 23 30.210 28.777 16.148 1.00 0.00 N ATOM 344 CZ ARG A 23 29.301 27.958 15.654 1.00 0.00 C ATOM 345 NH1 ARG A 23 28.963 27.927 14.399 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 28.679 27.133 16.437 1.00 0.00 N ATOM 0 H ARG A 23 31.180 32.028 18.775 1.00 0.00 H new ATOM 0 HA ARG A 23 30.323 33.797 16.712 1.00 0.00 H new ATOM 0 HB2 ARG A 23 29.375 30.966 17.374 1.00 0.00 H new ATOM 0 HB3 ARG A 23 29.193 31.775 15.830 1.00 0.00 H new ATOM 0 HG2 ARG A 23 31.724 31.824 15.631 1.00 0.00 H new ATOM 0 HG3 ARG A 23 31.813 30.865 17.095 1.00 0.00 H new ATOM 0 HD2 ARG A 23 30.414 30.070 14.502 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.922 29.411 15.105 1.00 0.00 H new ATOM 0 HE ARG A 23 30.418 28.683 17.142 1.00 0.00 H new ATOM 0 HH11 ARG A 23 29.409 28.560 13.735 1.00 0.00 H new ATOM 0 HH12 ARG A 23 28.252 27.270 14.078 1.00 0.00 H new ATOM 0 HH21 ARG A 23 28.892 27.117 17.434 1.00 0.00 H new ATOM 0 HH22 ARG A 23 27.976 26.500 16.056 1.00 0.00 H new ATOM 360 N HIS A 24 28.050 32.892 18.940 1.00 0.00 N ATOM 361 CA HIS A 24 26.746 33.238 19.532 1.00 0.00 C ATOM 362 C HIS A 24 26.705 34.701 19.995 1.00 0.00 C ATOM 363 O HIS A 24 25.688 35.374 19.827 1.00 0.00 O ATOM 364 CB HIS A 24 26.436 32.232 20.656 1.00 0.00 C ATOM 365 CG HIS A 24 25.646 32.780 21.812 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.282 33.084 21.826 1.00 0.00 N ATOM 367 CD2 HIS A 24 26.192 33.095 23.016 1.00 0.00 C ATOM 368 CE1 HIS A 24 24.054 33.614 23.041 1.00 0.00 C ATOM 369 NE2 HIS A 24 25.173 33.613 23.782 1.00 0.00 N ATOM 0 H HIS A 24 28.545 32.164 19.456 1.00 0.00 H new ATOM 0 HA HIS A 24 25.961 33.160 18.780 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.887 31.393 20.228 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.378 31.836 21.036 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.222 32.965 23.313 1.00 0.00 H new ATOM 0 HE1 HIS A 24 23.098 33.990 23.376 1.00 0.00 H new ATOM 0 HE2 HIS A 24 25.254 33.939 24.745 1.00 0.00 H new ATOM 377 N CYS A 25 27.836 35.231 20.466 1.00 0.00 N ATOM 378 CA CYS A 25 27.983 36.658 20.739 1.00 0.00 C ATOM 379 C CYS A 25 28.209 37.511 19.475 1.00 0.00 C ATOM 380 O CYS A 25 27.737 38.645 19.438 1.00 0.00 O ATOM 381 CB CYS A 25 29.069 36.833 21.796 1.00 0.00 C ATOM 382 SG CYS A 25 28.513 36.327 23.446 1.00 0.00 S ATOM 0 H CYS A 25 28.672 34.683 20.668 1.00 0.00 H new ATOM 0 HA CYS A 25 27.041 37.042 21.129 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.944 36.247 21.515 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.380 37.877 21.824 1.00 0.00 H new ATOM 387 N LYS A 26 28.814 36.993 18.390 1.00 0.00 N ATOM 388 CA LYS A 26 28.941 37.732 17.117 1.00 0.00 C ATOM 389 C LYS A 26 27.570 38.028 16.499 1.00 0.00 C ATOM 390 O LYS A 26 27.407 39.072 15.877 1.00 0.00 O ATOM 391 CB LYS A 26 29.824 36.960 16.117 1.00 0.00 C ATOM 392 CG LYS A 26 30.763 37.816 15.237 1.00 0.00 C ATOM 393 CD LYS A 26 30.215 39.081 14.549 1.00 0.00 C ATOM 394 CE LYS A 26 29.135 38.820 13.488 1.00 0.00 C ATOM 395 NZ LYS A 26 28.633 40.098 12.922 1.00 0.00 N1+ ATOM 0 H LYS A 26 29.225 36.060 18.369 1.00 0.00 H new ATOM 0 HA LYS A 26 29.421 38.684 17.341 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.432 36.248 16.675 1.00 0.00 H new ATOM 0 HB3 LYS A 26 29.174 36.380 15.462 1.00 0.00 H new ATOM 0 HG2 LYS A 26 31.605 38.121 15.859 1.00 0.00 H new ATOM 0 HG3 LYS A 26 31.161 37.167 14.457 1.00 0.00 H new ATOM 0 HD2 LYS A 26 29.803 39.743 15.311 1.00 0.00 H new ATOM 0 HD3 LYS A 26 31.044 39.611 14.081 1.00 0.00 H new ATOM 0 HE2 LYS A 26 29.544 38.200 12.691 1.00 0.00 H new ATOM 0 HE3 LYS A 26 28.309 38.264 13.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 27.916 39.898 12.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 28.208 40.670 13.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 29.423 40.622 12.494 1.00 0.00 H new ATOM 409 N ALA A 27 26.562 37.178 16.719 1.00 0.00 N ATOM 410 CA ALA A 27 25.186 37.473 16.307 1.00 0.00 C ATOM 411 C ALA A 27 24.698 38.803 16.917 1.00 0.00 C ATOM 412 O ALA A 27 24.145 39.651 16.221 1.00 0.00 O ATOM 413 CB ALA A 27 24.290 36.297 16.710 1.00 0.00 C ATOM 0 H ALA A 27 26.674 36.276 17.182 1.00 0.00 H new ATOM 0 HA ALA A 27 25.143 37.596 15.225 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.263 36.503 16.410 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.637 35.389 16.217 1.00 0.00 H new ATOM 0 HB3 ALA A 27 24.332 36.161 17.791 1.00 0.00 H new ATOM 419 N GLU A 28 25.041 39.043 18.183 1.00 0.00 N ATOM 420 CA GLU A 28 24.793 40.268 18.959 1.00 0.00 C ATOM 421 C GLU A 28 25.788 41.410 18.645 1.00 0.00 C ATOM 422 O GLU A 28 25.756 42.458 19.287 1.00 0.00 O ATOM 423 CB GLU A 28 24.901 39.942 20.461 1.00 0.00 C ATOM 424 CG GLU A 28 24.327 38.612 20.937 1.00 0.00 C ATOM 425 CD GLU A 28 22.804 38.541 21.009 1.00 0.00 C ATOM 426 OE1 GLU A 28 22.323 37.785 21.888 1.00 0.00 O ATOM 427 OE2 GLU A 28 22.075 39.196 20.227 1.00 0.00 O1- ATOM 0 H GLU A 28 25.534 38.341 18.735 1.00 0.00 H new ATOM 0 HA GLU A 28 23.797 40.614 18.683 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.955 39.971 20.736 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.405 40.739 21.015 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.679 37.825 20.270 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.730 38.395 21.926 1.00 0.00 H new ATOM 434 N ASP A 29 26.725 41.198 17.713 1.00 0.00 N ATOM 435 CA ASP A 29 27.896 42.047 17.452 1.00 0.00 C ATOM 436 C ASP A 29 28.755 42.292 18.717 1.00 0.00 C ATOM 437 O ASP A 29 29.277 43.390 18.941 1.00 0.00 O ATOM 438 CB ASP A 29 27.515 43.310 16.656 1.00 0.00 C ATOM 439 CG ASP A 29 26.903 42.996 15.286 1.00 0.00 C ATOM 440 OD1 ASP A 29 25.960 43.719 14.881 1.00 0.00 O ATOM 441 OD2 ASP A 29 27.335 42.029 14.609 1.00 0.00 O1- ATOM 0 H ASP A 29 26.686 40.391 17.090 1.00 0.00 H new ATOM 0 HA ASP A 29 28.569 41.496 16.795 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.806 43.899 17.238 1.00 0.00 H new ATOM 0 HB3 ASP A 29 28.403 43.927 16.518 1.00 0.00 H new ATOM 446 N LYS A 30 28.911 41.256 19.553 1.00 0.00 N ATOM 447 CA LYS A 30 29.729 41.229 20.782 1.00 0.00 C ATOM 448 C LYS A 30 30.834 40.157 20.719 1.00 0.00 C ATOM 449 O LYS A 30 30.728 39.197 19.957 1.00 0.00 O ATOM 450 CB LYS A 30 28.848 40.890 22.001 1.00 0.00 C ATOM 451 CG LYS A 30 27.605 41.751 22.231 1.00 0.00 C ATOM 452 CD LYS A 30 27.946 43.172 22.670 1.00 0.00 C ATOM 453 CE LYS A 30 26.676 44.032 22.719 1.00 0.00 C ATOM 454 NZ LYS A 30 26.151 44.310 21.357 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.446 40.364 19.384 1.00 0.00 H new ATOM 0 HA LYS A 30 30.179 42.218 20.873 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.527 39.853 21.907 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.470 40.951 22.894 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.020 41.790 21.312 1.00 0.00 H new ATOM 0 HG3 LYS A 30 26.978 41.282 22.989 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.419 43.153 23.652 1.00 0.00 H new ATOM 0 HD3 LYS A 30 28.665 43.611 21.978 1.00 0.00 H new ATOM 0 HE2 LYS A 30 25.913 43.522 23.307 1.00 0.00 H new ATOM 0 HE3 LYS A 30 26.892 44.973 23.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.333 44.949 21.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 26.894 44.758 20.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 25.858 43.418 20.909 1.00 0.00 H new ATOM 468 N GLU A 31 31.864 40.261 21.557 1.00 0.00 N ATOM 469 CA GLU A 31 32.818 39.168 21.825 1.00 0.00 C ATOM 470 C GLU A 31 32.127 38.120 22.706 1.00 0.00 C ATOM 471 O GLU A 31 31.247 38.484 23.484 1.00 0.00 O ATOM 472 CB GLU A 31 34.047 39.673 22.599 1.00 0.00 C ATOM 473 CG GLU A 31 34.936 40.637 21.808 1.00 0.00 C ATOM 474 CD GLU A 31 35.655 39.922 20.657 1.00 0.00 C ATOM 475 OE1 GLU A 31 35.217 40.081 19.495 1.00 0.00 O ATOM 476 OE2 GLU A 31 36.653 39.196 20.893 1.00 0.00 O1- ATOM 0 H GLU A 31 32.068 41.113 22.079 1.00 0.00 H new ATOM 0 HA GLU A 31 33.136 38.756 20.868 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.710 40.171 23.508 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.645 38.816 22.908 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.329 41.450 21.410 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.672 41.086 22.475 1.00 0.00 H new ATOM 483 N GLY A 32 32.539 36.851 22.651 1.00 0.00 N ATOM 484 CA GLY A 32 32.050 35.801 23.556 1.00 0.00 C ATOM 485 C GLY A 32 33.146 35.286 24.486 1.00 0.00 C ATOM 486 O GLY A 32 34.227 34.918 24.016 1.00 0.00 O ATOM 0 H GLY A 32 33.226 36.518 21.974 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.225 36.192 24.151 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.655 34.972 22.969 1.00 0.00 H new ATOM 490 N ILE A 33 32.868 35.234 25.789 1.00 0.00 N ATOM 491 CA ILE A 33 33.753 34.732 26.838 1.00 0.00 C ATOM 492 C ILE A 33 33.170 33.499 27.522 1.00 0.00 C ATOM 493 O ILE A 33 32.019 33.470 27.963 1.00 0.00 O ATOM 494 CB ILE A 33 34.171 35.817 27.866 1.00 0.00 C ATOM 495 CG1 ILE A 33 33.109 36.870 28.255 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.399 36.560 27.309 1.00 0.00 C ATOM 497 CD1 ILE A 33 32.065 36.377 29.260 1.00 0.00 C ATOM 0 H ILE A 33 31.974 35.557 26.159 1.00 0.00 H new ATOM 0 HA ILE A 33 34.672 34.432 26.335 1.00 0.00 H new ATOM 0 HB ILE A 33 34.360 35.263 28.786 1.00 0.00 H new ATOM 0 HG12 ILE A 33 33.615 37.740 28.673 1.00 0.00 H new ATOM 0 HG13 ILE A 33 32.597 37.202 27.352 1.00 0.00 H new ATOM 0 HG21 ILE A 33 35.711 37.329 28.016 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.215 35.853 27.159 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.142 37.025 26.357 1.00 0.00 H new ATOM 0 HD11 ILE A 33 31.360 37.180 29.476 1.00 0.00 H new ATOM 0 HD12 ILE A 33 31.528 35.526 28.840 1.00 0.00 H new ATOM 0 HD13 ILE A 33 32.562 36.073 30.181 1.00 0.00 H new ATOM 509 N CYS A 34 33.996 32.466 27.642 1.00 0.00 N ATOM 510 CA CYS A 34 33.672 31.333 28.486 1.00 0.00 C ATOM 511 C CYS A 34 34.078 31.667 29.936 1.00 0.00 C ATOM 512 O CYS A 34 35.265 31.804 30.245 1.00 0.00 O ATOM 513 CB CYS A 34 34.313 30.067 27.923 1.00 0.00 C ATOM 514 SG CYS A 34 33.488 28.573 28.486 1.00 0.00 S ATOM 0 H CYS A 34 34.894 32.394 27.164 1.00 0.00 H new ATOM 0 HA CYS A 34 32.601 31.133 28.499 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.288 30.104 26.834 1.00 0.00 H new ATOM 0 HB3 CYS A 34 35.362 30.032 28.217 1.00 0.00 H new ATOM 519 N HIS A 35 33.099 31.860 30.819 1.00 0.00 N ATOM 520 CA HIS A 35 33.293 32.107 32.266 1.00 0.00 C ATOM 521 C HIS A 35 33.050 30.839 33.120 1.00 0.00 C ATOM 522 O HIS A 35 32.091 30.723 33.882 1.00 0.00 O ATOM 523 CB HIS A 35 32.530 33.375 32.711 1.00 0.00 C ATOM 524 CG HIS A 35 31.027 33.299 32.632 1.00 0.00 C ATOM 525 ND1 HIS A 35 30.173 33.181 33.732 1.00 0.00 N ATOM 526 CD2 HIS A 35 30.279 33.336 31.490 1.00 0.00 C ATOM 527 CE1 HIS A 35 28.936 33.069 33.226 1.00 0.00 C ATOM 528 NE2 HIS A 35 28.969 33.149 31.885 1.00 0.00 N ATOM 0 H HIS A 35 32.115 31.850 30.549 1.00 0.00 H new ATOM 0 HA HIS A 35 34.344 32.329 32.451 1.00 0.00 H new ATOM 0 HB2 HIS A 35 32.810 33.602 33.740 1.00 0.00 H new ATOM 0 HB3 HIS A 35 32.865 34.211 32.098 1.00 0.00 H new ATOM 0 HD1 HIS A 35 30.436 33.180 34.717 1.00 0.00 H new ATOM 0 HD2 HIS A 35 30.639 33.482 30.482 1.00 0.00 H new ATOM 0 HE1 HIS A 35 28.040 32.934 33.813 1.00 0.00 H new ATOM 536 N GLY A 36 33.935 29.850 32.977 1.00 0.00 N ATOM 537 CA GLY A 36 33.811 28.496 33.539 1.00 0.00 C ATOM 538 C GLY A 36 33.222 27.531 32.509 1.00 0.00 C ATOM 539 O GLY A 36 33.655 27.544 31.363 1.00 0.00 O ATOM 0 H GLY A 36 34.796 29.972 32.444 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.790 28.140 33.859 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.176 28.522 34.424 1.00 0.00 H new ATOM 543 N THR A 37 32.230 26.721 32.887 1.00 0.00 N ATOM 544 CA THR A 37 31.369 25.914 31.986 1.00 0.00 C ATOM 545 C THR A 37 30.194 26.735 31.420 1.00 0.00 C ATOM 546 O THR A 37 29.127 26.187 31.144 1.00 0.00 O ATOM 547 CB THR A 37 30.842 24.632 32.673 1.00 0.00 C ATOM 548 OG1 THR A 37 30.236 24.922 33.914 1.00 0.00 O ATOM 549 CG2 THR A 37 31.920 23.582 32.915 1.00 0.00 C ATOM 0 H THR A 37 31.986 26.597 33.869 1.00 0.00 H new ATOM 0 HA THR A 37 32.006 25.613 31.154 1.00 0.00 H new ATOM 0 HB THR A 37 30.113 24.225 31.973 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.912 24.092 34.322 1.00 0.00 H new ATOM 0 HG21 THR A 37 31.478 22.711 33.399 1.00 0.00 H new ATOM 0 HG22 THR A 37 32.358 23.284 31.962 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.696 23.999 33.556 1.00 0.00 H new ATOM 557 N LYS A 38 30.341 28.064 31.320 1.00 0.00 N ATOM 558 CA LYS A 38 29.290 29.047 31.000 1.00 0.00 C ATOM 559 C LYS A 38 29.713 30.000 29.876 1.00 0.00 C ATOM 560 O LYS A 38 30.862 30.432 29.856 1.00 0.00 O ATOM 561 CB LYS A 38 28.988 29.891 32.250 1.00 0.00 C ATOM 562 CG LYS A 38 28.750 29.137 33.562 1.00 0.00 C ATOM 563 CD LYS A 38 27.516 28.235 33.491 1.00 0.00 C ATOM 564 CE LYS A 38 27.274 27.562 34.838 1.00 0.00 C ATOM 565 NZ LYS A 38 28.315 26.568 35.183 1.00 0.00 N1+ ATOM 0 H LYS A 38 31.247 28.509 31.468 1.00 0.00 H new ATOM 0 HA LYS A 38 28.413 28.490 30.672 1.00 0.00 H new ATOM 0 HB2 LYS A 38 29.819 30.579 32.402 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.106 30.497 32.044 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.627 28.534 33.797 1.00 0.00 H new ATOM 0 HG3 LYS A 38 28.629 29.853 34.375 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.643 28.823 33.209 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.654 27.479 32.718 1.00 0.00 H new ATOM 0 HE2 LYS A 38 27.234 28.324 35.617 1.00 0.00 H new ATOM 0 HE3 LYS A 38 26.301 27.071 34.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 27.879 25.769 35.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 28.769 26.224 34.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 29.030 27.012 35.794 1.00 0.00 H new ATOM 579 N CYS A 39 28.793 30.406 28.997 1.00 0.00 N ATOM 580 CA CYS A 39 29.054 31.365 27.909 1.00 0.00 C ATOM 581 C CYS A 39 28.284 32.687 28.094 1.00 0.00 C ATOM 582 O CYS A 39 27.052 32.695 28.154 1.00 0.00 O ATOM 583 CB CYS A 39 28.700 30.706 26.571 1.00 0.00 C ATOM 584 SG CYS A 39 28.824 31.757 25.092 1.00 0.00 S ATOM 0 H CYS A 39 27.828 30.075 29.018 1.00 0.00 H new ATOM 0 HA CYS A 39 30.112 31.625 27.926 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.352 29.843 26.432 1.00 0.00 H new ATOM 0 HB3 CYS A 39 27.680 30.328 26.636 1.00 0.00 H new ATOM 589 N LYS A 40 29.006 33.814 28.108 1.00 0.00 N ATOM 590 CA LYS A 40 28.464 35.186 28.121 1.00 0.00 C ATOM 591 C LYS A 40 29.199 36.063 27.112 1.00 0.00 C ATOM 592 O LYS A 40 30.202 35.641 26.540 1.00 0.00 O ATOM 593 CB LYS A 40 28.533 35.769 29.548 1.00 0.00 C ATOM 594 CG LYS A 40 27.204 35.549 30.282 1.00 0.00 C ATOM 595 CD LYS A 40 27.208 36.013 31.744 1.00 0.00 C ATOM 596 CE LYS A 40 27.337 37.527 31.920 1.00 0.00 C ATOM 597 NZ LYS A 40 27.367 37.887 33.357 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.026 33.799 28.111 1.00 0.00 H new ATOM 0 HA LYS A 40 27.416 35.159 27.823 1.00 0.00 H new ATOM 0 HB2 LYS A 40 29.344 35.296 30.102 1.00 0.00 H new ATOM 0 HB3 LYS A 40 28.758 36.835 29.502 1.00 0.00 H new ATOM 0 HG2 LYS A 40 26.415 36.077 29.747 1.00 0.00 H new ATOM 0 HG3 LYS A 40 26.956 34.488 30.250 1.00 0.00 H new ATOM 0 HD2 LYS A 40 26.287 35.680 32.222 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.032 35.526 32.266 1.00 0.00 H new ATOM 0 HE2 LYS A 40 28.247 37.878 31.433 1.00 0.00 H new ATOM 0 HE3 LYS A 40 26.501 38.027 31.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 27.455 38.919 33.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 26.488 37.570 33.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 28.180 37.426 33.814 1.00 0.00 H new ATOM 611 N CYS A 41 28.723 37.284 26.893 1.00 0.00 N ATOM 612 CA CYS A 41 29.423 38.227 26.024 1.00 0.00 C ATOM 613 C CYS A 41 30.383 39.159 26.783 1.00 0.00 C ATOM 614 O CYS A 41 30.248 39.395 27.990 1.00 0.00 O ATOM 615 CB CYS A 41 28.454 38.949 25.089 1.00 0.00 C ATOM 616 SG CYS A 41 27.351 37.879 24.109 1.00 0.00 S ATOM 0 H CYS A 41 27.861 37.644 27.302 1.00 0.00 H new ATOM 0 HA CYS A 41 30.083 37.643 25.382 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.839 39.624 25.684 1.00 0.00 H new ATOM 0 HB3 CYS A 41 29.033 39.567 24.403 1.00 0.00 H new ATOM 621 N GLY A 42 31.374 39.666 26.051 1.00 0.00 N ATOM 622 CA GLY A 42 32.503 40.424 26.584 1.00 0.00 C ATOM 623 C GLY A 42 32.321 41.931 26.411 1.00 0.00 C ATOM 624 O GLY A 42 31.869 42.610 27.335 1.00 0.00 O ATOM 0 H GLY A 42 31.414 39.556 25.038 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.625 40.194 27.642 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.418 40.110 26.082 1.00 0.00 H new ATOM 628 N VAL A 43 32.687 42.434 25.226 1.00 0.00 N ATOM 629 CA VAL A 43 32.500 43.807 24.756 1.00 0.00 C ATOM 630 C VAL A 43 32.000 43.825 23.299 1.00 0.00 C ATOM 631 O VAL A 43 32.116 42.814 22.603 1.00 0.00 O ATOM 632 CB VAL A 43 33.823 44.597 24.865 1.00 0.00 C ATOM 633 CG1 VAL A 43 34.313 44.651 26.313 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.954 44.010 24.006 1.00 0.00 C ATOM 0 H VAL A 43 33.151 41.854 24.527 1.00 0.00 H new ATOM 0 HA VAL A 43 31.748 44.280 25.387 1.00 0.00 H new ATOM 0 HB VAL A 43 33.590 45.596 24.496 1.00 0.00 H new ATOM 0 HG11 VAL A 43 35.246 45.213 26.361 1.00 0.00 H new ATOM 0 HG12 VAL A 43 33.562 45.141 26.933 1.00 0.00 H new ATOM 0 HG13 VAL A 43 34.481 43.638 26.678 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.854 44.612 24.129 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.156 42.986 24.321 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.655 44.015 22.958 1.00 0.00 H new ATOM 644 N PRO A 44 31.446 44.941 22.800 1.00 0.00 N ATOM 645 CA PRO A 44 31.158 45.153 21.378 1.00 0.00 C ATOM 646 C PRO A 44 32.354 44.893 20.446 1.00 0.00 C ATOM 647 O PRO A 44 33.480 45.287 20.753 1.00 0.00 O ATOM 648 CB PRO A 44 30.686 46.607 21.294 1.00 0.00 C ATOM 649 CG PRO A 44 30.087 46.882 22.670 1.00 0.00 C ATOM 650 CD PRO A 44 30.980 46.062 23.599 1.00 0.00 C ATOM 0 HA PRO A 44 30.411 44.439 21.031 1.00 0.00 H new ATOM 0 HB2 PRO A 44 31.513 47.283 21.077 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.948 46.742 20.503 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.113 47.943 22.917 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.045 46.566 22.728 1.00 0.00 H new ATOM 0 HD2 PRO A 44 31.816 46.657 23.966 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.426 45.718 24.473 1.00 0.00 H new ATOM 658 N ILE A 45 32.096 44.303 19.272 1.00 0.00 N ATOM 659 CA ILE A 45 33.106 44.044 18.214 1.00 0.00 C ATOM 660 C ILE A 45 33.669 45.319 17.562 1.00 0.00 C ATOM 661 O ILE A 45 34.645 45.282 16.806 1.00 0.00 O ATOM 662 CB ILE A 45 32.547 43.107 17.128 1.00 0.00 C ATOM 663 CG1 ILE A 45 31.357 43.745 16.376 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.182 41.751 17.746 1.00 0.00 C ATOM 665 CD1 ILE A 45 31.763 44.371 15.040 1.00 0.00 C ATOM 0 H ILE A 45 31.162 43.982 19.017 1.00 0.00 H new ATOM 0 HA ILE A 45 33.938 43.560 18.726 1.00 0.00 H new ATOM 0 HB ILE A 45 33.323 42.941 16.380 1.00 0.00 H new ATOM 0 HG12 ILE A 45 30.596 42.985 16.199 1.00 0.00 H new ATOM 0 HG13 ILE A 45 30.903 44.509 17.007 1.00 0.00 H new ATOM 0 HG21 ILE A 45 31.787 41.093 16.972 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.072 41.300 18.186 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.428 41.895 18.519 1.00 0.00 H new ATOM 0 HD11 ILE A 45 30.885 44.803 14.559 1.00 0.00 H new ATOM 0 HD12 ILE A 45 32.503 45.153 15.214 1.00 0.00 H new ATOM 0 HD13 ILE A 45 32.191 43.604 14.394 1.00 0.00 H new