USER MOD reduce.3.24.130724 H: found=0, std=0, add=525, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 526 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: 1 68 ASN :FLIP amide:sc= -0.656 F(o=-11,f=-9.1) USER MOD Set 1.2: 1 83 HIS :FLIP no HD1:sc= -8.42! C(o=-12!,f=-9.1!) USER MOD Set 2.1: 1 30 ASN :FLIP amide:sc= -3.98! C(o=-8.8!,f=-7.4!) USER MOD Set 2.2: 1 33 THR OG1 : rot -140:sc= -3.4! USER MOD Set 3.1: 1 20 SER OG : rot -6:sc= 0.639! USER MOD Set 3.2: 1 23 ASN : amide:sc= -4.98 K(o=-4.3,f=-12!) USER MOD Single : 1 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 8 LYS NZ :NH3+ -141:sc= -2.45 (180deg=-8.12!) USER MOD Single : 1 12 GLN : amide:sc= -7.42! C(o=-7.4!,f=-17!) USER MOD Single : 1 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 35 LYS NZ :NH3+ 153:sc= -0.159 (180deg=-0.588) USER MOD Single : 1 37 THR OG1 : rot -149:sc= -3.07! USER MOD Single : 1 40 SER OG : rot -105:sc= 0.0798 USER MOD Single : 1 41 GLN : amide:sc= -1.39 K(o=-1.4,f=-12!) USER MOD Single : 1 43 ASN : amide:sc= -0.264 X(o=-0.26,f=-0.12) USER MOD Single : 1 44 TYR OH : rot -154:sc= 0.0256 USER MOD Single : 1 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 58 THR OG1 : rot 77:sc= 0.644 USER MOD Single : 1 71 TYR OH : rot 180:sc= 0 USER MOD Single : 1 73 THR OG1 : rot 180:sc= 0 USER MOD Single : 1 75 LYS NZ :NH3+ 153:sc= -1.75 (180deg=-3.26!) USER MOD Single : 1 76 SER OG : rot 180:sc= -0.0225 USER MOD Single : 1 77 SER OG : rot 180:sc= 0 USER MOD Single : 1 82 ASN : amide:sc= -4.06 K(o=-4.1,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 42 N VAL 1 4 -0.716 18.096 12.729 1.00 0.00 N ATOM 43 CA VAL 1 4 -0.594 17.180 11.636 1.00 0.00 C ATOM 44 C VAL 1 4 0.669 17.497 10.852 1.00 0.00 C ATOM 45 O VAL 1 4 0.660 18.329 9.945 1.00 0.00 O ATOM 46 CB VAL 1 4 -1.816 17.252 10.706 1.00 0.00 C ATOM 47 CG1 VAL 1 4 -2.253 15.856 10.314 1.00 0.00 C ATOM 48 CG2 VAL 1 4 -2.964 18.004 11.365 1.00 0.00 C ATOM 0 HA VAL 1 4 -0.538 16.169 12.039 1.00 0.00 H new ATOM 0 HB VAL 1 4 -1.530 17.799 9.808 1.00 0.00 H new ATOM 0 HG11 VAL 1 4 -3.119 15.917 9.655 1.00 0.00 H new ATOM 0 HG12 VAL 1 4 -1.438 15.352 9.795 1.00 0.00 H new ATOM 0 HG13 VAL 1 4 -2.517 15.293 11.209 1.00 0.00 H new ATOM 0 HG21 VAL 1 4 -3.814 18.039 10.684 1.00 0.00 H new ATOM 0 HG22 VAL 1 4 -3.255 17.493 12.283 1.00 0.00 H new ATOM 0 HG23 VAL 1 4 -2.646 19.020 11.601 1.00 0.00 H new ATOM 58 N CYS 1 5 1.758 16.838 11.219 1.00 0.00 N ATOM 59 CA CYS 1 5 3.037 17.065 10.557 1.00 0.00 C ATOM 60 C CYS 1 5 2.957 16.577 9.119 1.00 0.00 C ATOM 61 O CYS 1 5 3.101 15.388 8.838 1.00 0.00 O ATOM 62 CB CYS 1 5 4.169 16.335 11.301 1.00 0.00 C ATOM 63 SG CYS 1 5 3.717 14.685 11.951 1.00 0.00 S ATOM 0 H CYS 1 5 1.784 16.145 11.967 1.00 0.00 H new ATOM 0 HA CYS 1 5 3.255 18.133 10.566 1.00 0.00 H new ATOM 0 HB2 CYS 1 5 5.017 16.224 10.625 1.00 0.00 H new ATOM 0 HB3 CYS 1 5 4.501 16.959 12.131 1.00 0.00 H new ATOM 68 N GLY 1 6 2.695 17.517 8.213 1.00 0.00 N ATOM 69 CA GLY 1 6 2.558 17.192 6.807 1.00 0.00 C ATOM 70 C GLY 1 6 1.098 17.126 6.380 1.00 0.00 C ATOM 71 O GLY 1 6 0.775 16.569 5.332 1.00 0.00 O ATOM 0 H GLY 1 6 2.575 18.506 8.433 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 3.078 17.940 6.209 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 3.039 16.234 6.607 1.00 0.00 H new ATOM 75 N ASN 1 7 0.214 17.694 7.205 1.00 0.00 N ATOM 76 CA ASN 1 7 -1.222 17.696 6.925 1.00 0.00 C ATOM 77 C ASN 1 7 -1.758 16.273 6.858 1.00 0.00 C ATOM 78 O ASN 1 7 -1.218 15.434 6.138 1.00 0.00 O ATOM 79 CB ASN 1 7 -1.523 18.416 5.607 1.00 0.00 C ATOM 80 CG ASN 1 7 -1.741 19.904 5.797 1.00 0.00 C ATOM 81 OD1 ASN 1 7 -0.788 20.669 5.946 1.00 0.00 O ATOM 82 ND2 ASN 1 7 -3.001 20.323 5.792 1.00 0.00 N ATOM 0 H ASN 1 7 0.471 18.160 8.075 1.00 0.00 H new ATOM 0 HA ASN 1 7 -1.716 18.228 7.738 1.00 0.00 H new ATOM 0 HB2 ASN 1 7 -0.697 18.258 4.913 1.00 0.00 H new ATOM 0 HB3 ASN 1 7 -2.410 17.977 5.151 1.00 0.00 H new ATOM 0 HD21 ASN 1 7 -3.209 21.314 5.915 1.00 0.00 H new ATOM 0 HD22 ASN 1 7 -3.760 19.654 5.665 1.00 0.00 H new ATOM 89 N LYS 1 8 -2.820 16.001 7.616 1.00 0.00 N ATOM 90 CA LYS 1 8 -3.424 14.669 7.645 1.00 0.00 C ATOM 91 C LYS 1 8 -3.497 14.090 6.241 1.00 0.00 C ATOM 92 O LYS 1 8 -4.348 14.491 5.447 1.00 0.00 O ATOM 93 CB LYS 1 8 -4.829 14.732 8.256 1.00 0.00 C ATOM 94 CG LYS 1 8 -5.589 13.416 8.184 1.00 0.00 C ATOM 95 CD LYS 1 8 -4.887 12.322 8.972 1.00 0.00 C ATOM 96 CE LYS 1 8 -5.211 12.409 10.455 1.00 0.00 C ATOM 97 NZ LYS 1 8 -4.354 13.406 11.153 1.00 0.00 N ATOM 0 H LYS 1 8 -3.280 16.685 8.218 1.00 0.00 H new ATOM 0 HA LYS 1 8 -2.800 14.023 8.262 1.00 0.00 H new ATOM 0 HB2 LYS 1 8 -4.748 15.038 9.299 1.00 0.00 H new ATOM 0 HB3 LYS 1 8 -5.404 15.502 7.742 1.00 0.00 H new ATOM 0 HG2 LYS 1 8 -6.598 13.556 8.573 1.00 0.00 H new ATOM 0 HG3 LYS 1 8 -5.689 13.109 7.143 1.00 0.00 H new ATOM 0 HD2 LYS 1 8 -5.187 11.347 8.589 1.00 0.00 H new ATOM 0 HD3 LYS 1 8 -3.810 12.403 8.828 1.00 0.00 H new ATOM 0 HE2 LYS 1 8 -6.259 12.679 10.582 1.00 0.00 H new ATOM 0 HE3 LYS 1 8 -5.076 11.430 10.914 1.00 0.00 H new ATOM 0 HZ1 LYS 1 8 -4.089 13.040 12.090 1.00 0.00 H new ATOM 0 HZ2 LYS 1 8 -3.495 13.578 10.593 1.00 0.00 H new ATOM 0 HZ3 LYS 1 8 -4.879 14.297 11.265 1.00 0.00 H new ATOM 111 N ILE 1 9 -2.594 13.161 5.923 1.00 0.00 N ATOM 112 CA ILE 1 9 -2.594 12.574 4.579 1.00 0.00 C ATOM 113 C ILE 1 9 -3.993 12.141 4.182 1.00 0.00 C ATOM 114 O ILE 1 9 -4.649 11.371 4.882 1.00 0.00 O ATOM 115 CB ILE 1 9 -1.613 11.394 4.400 1.00 0.00 C ATOM 116 CG1 ILE 1 9 -1.688 10.395 5.552 1.00 0.00 C ATOM 117 CG2 ILE 1 9 -0.202 11.926 4.256 1.00 0.00 C ATOM 118 CD1 ILE 1 9 -2.841 9.423 5.440 1.00 0.00 C ATOM 0 H ILE 1 9 -1.874 12.807 6.553 1.00 0.00 H new ATOM 0 HA ILE 1 9 -2.243 13.368 3.920 1.00 0.00 H new ATOM 0 HB ILE 1 9 -1.901 10.857 3.496 1.00 0.00 H new ATOM 0 HG12 ILE 1 9 -0.754 9.834 5.596 1.00 0.00 H new ATOM 0 HG13 ILE 1 9 -1.776 10.942 6.491 1.00 0.00 H new ATOM 0 HG21 ILE 1 9 0.490 11.093 4.130 1.00 0.00 H new ATOM 0 HG22 ILE 1 9 -0.146 12.579 3.385 1.00 0.00 H new ATOM 0 HG23 ILE 1 9 0.067 12.489 5.149 1.00 0.00 H new ATOM 0 HD11 ILE 1 9 -2.829 8.745 6.293 1.00 0.00 H new ATOM 0 HD12 ILE 1 9 -3.781 9.974 5.427 1.00 0.00 H new ATOM 0 HD13 ILE 1 9 -2.744 8.849 4.519 1.00 0.00 H new ATOM 130 N LEU 1 10 -4.454 12.680 3.064 1.00 0.00 N ATOM 131 CA LEU 1 10 -5.789 12.394 2.571 1.00 0.00 C ATOM 132 C LEU 1 10 -5.818 11.171 1.660 1.00 0.00 C ATOM 133 O LEU 1 10 -6.822 10.901 1.003 1.00 0.00 O ATOM 134 CB LEU 1 10 -6.344 13.628 1.846 1.00 0.00 C ATOM 135 CG LEU 1 10 -5.427 14.262 0.785 1.00 0.00 C ATOM 136 CD1 LEU 1 10 -4.518 15.307 1.415 1.00 0.00 C ATOM 137 CD2 LEU 1 10 -4.604 13.208 0.054 1.00 0.00 C ATOM 0 H LEU 1 10 -3.918 13.321 2.479 1.00 0.00 H new ATOM 0 HA LEU 1 10 -6.422 12.160 3.427 1.00 0.00 H new ATOM 0 HB2 LEU 1 10 -7.282 13.350 1.366 1.00 0.00 H new ATOM 0 HB3 LEU 1 10 -6.580 14.387 2.592 1.00 0.00 H new ATOM 0 HG LEU 1 10 -6.065 14.753 0.050 1.00 0.00 H new ATOM 0 HD11 LEU 1 10 -3.878 15.743 0.648 1.00 0.00 H new ATOM 0 HD12 LEU 1 10 -5.125 16.090 1.870 1.00 0.00 H new ATOM 0 HD13 LEU 1 10 -3.899 14.838 2.180 1.00 0.00 H new ATOM 0 HD21 LEU 1 10 -3.969 13.692 -0.687 1.00 0.00 H new ATOM 0 HD22 LEU 1 10 -3.982 12.671 0.770 1.00 0.00 H new ATOM 0 HD23 LEU 1 10 -5.272 12.506 -0.444 1.00 0.00 H new ATOM 149 N GLU 1 11 -4.714 10.432 1.637 1.00 0.00 N ATOM 150 CA GLU 1 11 -4.605 9.225 0.814 1.00 0.00 C ATOM 151 C GLU 1 11 -3.177 8.682 0.800 1.00 0.00 C ATOM 152 O GLU 1 11 -2.705 8.202 -0.231 1.00 0.00 O ATOM 153 CB GLU 1 11 -5.036 9.517 -0.626 1.00 0.00 C ATOM 154 CG GLU 1 11 -4.144 10.529 -1.328 1.00 0.00 C ATOM 155 CD GLU 1 11 -3.210 9.885 -2.334 1.00 0.00 C ATOM 156 OE1 GLU 1 11 -3.629 8.912 -2.995 1.00 0.00 O ATOM 157 OE2 GLU 1 11 -2.060 10.355 -2.461 1.00 0.00 O ATOM 0 H GLU 1 11 -3.877 10.646 2.180 1.00 0.00 H new ATOM 0 HA GLU 1 11 -5.263 8.476 1.255 1.00 0.00 H new ATOM 0 HB2 GLU 1 11 -5.035 8.587 -1.194 1.00 0.00 H new ATOM 0 HB3 GLU 1 11 -6.061 9.887 -0.623 1.00 0.00 H new ATOM 0 HG2 GLU 1 11 -4.767 11.266 -1.836 1.00 0.00 H new ATOM 0 HG3 GLU 1 11 -3.556 11.067 -0.584 1.00 0.00 H new ATOM 164 N GLN 1 12 -2.483 8.761 1.932 1.00 0.00 N ATOM 165 CA GLN 1 12 -1.108 8.275 1.998 1.00 0.00 C ATOM 166 C GLN 1 12 -0.929 7.174 3.056 1.00 0.00 C ATOM 167 O GLN 1 12 -1.168 6.000 2.777 1.00 0.00 O ATOM 168 CB GLN 1 12 -0.142 9.436 2.262 1.00 0.00 C ATOM 169 CG GLN 1 12 -0.432 10.695 1.452 1.00 0.00 C ATOM 170 CD GLN 1 12 -0.398 10.465 -0.047 1.00 0.00 C ATOM 171 OE1 GLN 1 12 -0.570 9.343 -0.522 1.00 0.00 O ATOM 172 NE2 GLN 1 12 -0.176 11.534 -0.803 1.00 0.00 N ATOM 0 H GLN 1 12 -2.843 9.150 2.803 1.00 0.00 H new ATOM 0 HA GLN 1 12 -0.876 7.831 1.030 1.00 0.00 H new ATOM 0 HB2 GLN 1 12 -0.175 9.686 3.323 1.00 0.00 H new ATOM 0 HB3 GLN 1 12 0.873 9.104 2.044 1.00 0.00 H new ATOM 0 HG2 GLN 1 12 -1.413 11.081 1.731 1.00 0.00 H new ATOM 0 HG3 GLN 1 12 0.298 11.462 1.712 1.00 0.00 H new ATOM 0 HE21 GLN 1 12 -0.038 12.446 -0.368 1.00 0.00 H new ATOM 0 HE22 GLN 1 12 -0.143 11.443 -1.818 1.00 0.00 H new ATOM 181 N GLY 1 13 -0.480 7.549 4.258 1.00 0.00 N ATOM 182 CA GLY 1 13 -0.247 6.567 5.306 1.00 0.00 C ATOM 183 C GLY 1 13 1.127 5.928 5.172 1.00 0.00 C ATOM 184 O GLY 1 13 1.427 4.927 5.822 1.00 0.00 O ATOM 0 H GLY 1 13 -0.275 8.513 4.521 1.00 0.00 H new ATOM 0 HA2 GLY 1 13 -0.334 7.046 6.281 1.00 0.00 H new ATOM 0 HA3 GLY 1 13 -1.015 5.795 5.261 1.00 0.00 H new ATOM 188 N GLU 1 14 1.949 6.528 4.308 1.00 0.00 N ATOM 189 CA GLU 1 14 3.311 6.069 4.016 1.00 0.00 C ATOM 190 C GLU 1 14 3.802 6.749 2.745 1.00 0.00 C ATOM 191 O GLU 1 14 5.001 6.930 2.539 1.00 0.00 O ATOM 192 CB GLU 1 14 3.370 4.539 3.857 1.00 0.00 C ATOM 193 CG GLU 1 14 3.236 4.043 2.422 1.00 0.00 C ATOM 194 CD GLU 1 14 1.926 4.450 1.774 1.00 0.00 C ATOM 195 OE1 GLU 1 14 1.052 4.988 2.485 1.00 0.00 O ATOM 196 OE2 GLU 1 14 1.774 4.231 0.554 1.00 0.00 O ATOM 0 H GLU 1 14 1.683 7.361 3.782 1.00 0.00 H new ATOM 0 HA GLU 1 14 3.955 6.335 4.854 1.00 0.00 H new ATOM 0 HB2 GLU 1 14 4.316 4.181 4.264 1.00 0.00 H new ATOM 0 HB3 GLU 1 14 2.576 4.094 4.457 1.00 0.00 H new ATOM 0 HG2 GLU 1 14 4.064 4.432 1.830 1.00 0.00 H new ATOM 0 HG3 GLU 1 14 3.319 2.956 2.410 1.00 0.00 H new ATOM 203 N ASP 1 15 2.849 7.130 1.897 1.00 0.00 N ATOM 204 CA ASP 1 15 3.151 7.795 0.643 1.00 0.00 C ATOM 205 C ASP 1 15 4.052 9.001 0.866 1.00 0.00 C ATOM 206 O ASP 1 15 5.178 9.041 0.370 1.00 0.00 O ATOM 207 CB ASP 1 15 1.854 8.231 -0.030 1.00 0.00 C ATOM 208 CG ASP 1 15 1.926 8.147 -1.542 1.00 0.00 C ATOM 209 OD1 ASP 1 15 2.482 9.078 -2.162 1.00 0.00 O ATOM 210 OD2 ASP 1 15 1.427 7.151 -2.106 1.00 0.00 O ATOM 0 H ASP 1 15 1.853 6.985 2.063 1.00 0.00 H new ATOM 0 HA ASP 1 15 3.679 7.093 -0.002 1.00 0.00 H new ATOM 0 HB2 ASP 1 15 1.036 7.605 0.327 1.00 0.00 H new ATOM 0 HB3 ASP 1 15 1.623 9.255 0.263 1.00 0.00 H new ATOM 215 N CYS 1 16 3.552 9.987 1.611 1.00 0.00 N ATOM 216 CA CYS 1 16 4.324 11.194 1.887 1.00 0.00 C ATOM 217 C CYS 1 16 3.463 12.273 2.551 1.00 0.00 C ATOM 218 O CYS 1 16 2.363 12.577 2.093 1.00 0.00 O ATOM 219 CB CYS 1 16 4.940 11.721 0.582 1.00 0.00 C ATOM 220 SG CYS 1 16 5.089 13.540 0.473 1.00 0.00 S ATOM 0 H CYS 1 16 2.622 9.973 2.031 1.00 0.00 H new ATOM 0 HA CYS 1 16 5.121 10.940 2.586 1.00 0.00 H new ATOM 0 HB2 CYS 1 16 5.931 11.283 0.464 1.00 0.00 H new ATOM 0 HB3 CYS 1 16 4.335 11.371 -0.254 1.00 0.00 H new ATOM 225 N ASP 1 17 3.996 12.852 3.628 1.00 0.00 N ATOM 226 CA ASP 1 17 3.322 13.914 4.375 1.00 0.00 C ATOM 227 C ASP 1 17 2.224 13.358 5.269 1.00 0.00 C ATOM 228 O ASP 1 17 1.173 13.978 5.420 1.00 0.00 O ATOM 229 CB ASP 1 17 2.742 14.971 3.429 1.00 0.00 C ATOM 230 CG ASP 1 17 3.788 15.553 2.499 1.00 0.00 C ATOM 231 OD1 ASP 1 17 4.990 15.465 2.827 1.00 0.00 O ATOM 232 OD2 ASP 1 17 3.405 16.096 1.441 1.00 0.00 O ATOM 0 H ASP 1 17 4.908 12.597 4.007 1.00 0.00 H new ATOM 0 HA ASP 1 17 4.073 14.386 5.009 1.00 0.00 H new ATOM 0 HB2 ASP 1 17 1.942 14.525 2.838 1.00 0.00 H new ATOM 0 HB3 ASP 1 17 2.295 15.773 4.016 1.00 0.00 H new ATOM 237 N CYS 1 18 2.486 12.186 5.860 1.00 0.00 N ATOM 238 CA CYS 1 18 1.537 11.508 6.755 1.00 0.00 C ATOM 239 C CYS 1 18 0.633 12.478 7.511 1.00 0.00 C ATOM 240 O CYS 1 18 -0.527 12.169 7.778 1.00 0.00 O ATOM 241 CB CYS 1 18 2.288 10.632 7.767 1.00 0.00 C ATOM 242 SG CYS 1 18 1.857 8.870 7.671 1.00 0.00 S ATOM 0 H CYS 1 18 3.362 11.680 5.732 1.00 0.00 H new ATOM 0 HA CYS 1 18 0.903 10.893 6.117 1.00 0.00 H new ATOM 0 HB2 CYS 1 18 3.360 10.744 7.605 1.00 0.00 H new ATOM 0 HB3 CYS 1 18 2.078 10.994 8.773 1.00 0.00 H new ATOM 247 N GLY 1 19 1.166 13.641 7.867 1.00 0.00 N ATOM 248 CA GLY 1 19 0.376 14.603 8.600 1.00 0.00 C ATOM 249 C GLY 1 19 0.072 14.127 9.997 1.00 0.00 C ATOM 250 O GLY 1 19 0.644 14.618 10.966 1.00 0.00 O ATOM 0 H GLY 1 19 2.122 13.930 7.662 1.00 0.00 H new ATOM 0 HA2 GLY 1 19 0.910 15.552 8.647 1.00 0.00 H new ATOM 0 HA3 GLY 1 19 -0.557 14.789 8.068 1.00 0.00 H new ATOM 254 N SER 1 20 -0.837 13.166 10.102 1.00 0.00 N ATOM 255 CA SER 1 20 -1.223 12.631 11.395 1.00 0.00 C ATOM 256 C SER 1 20 0.003 12.206 12.195 1.00 0.00 C ATOM 257 O SER 1 20 0.639 11.192 11.904 1.00 0.00 O ATOM 258 CB SER 1 20 -2.188 11.467 11.227 1.00 0.00 C ATOM 259 OG SER 1 20 -1.496 10.250 11.005 1.00 0.00 O ATOM 0 H SER 1 20 -1.318 12.744 9.308 1.00 0.00 H new ATOM 0 HA SER 1 20 -1.731 13.419 11.951 1.00 0.00 H new ATOM 0 HB2 SER 1 20 -2.810 11.377 12.118 1.00 0.00 H new ATOM 0 HB3 SER 1 20 -2.857 11.665 10.390 1.00 0.00 H new ATOM 0 HG SER 1 20 -0.537 10.431 10.916 1.00 0.00 H new ATOM 265 N PRO 1 21 0.349 13.006 13.212 1.00 0.00 N ATOM 266 CA PRO 1 21 1.506 12.762 14.073 1.00 0.00 C ATOM 267 C PRO 1 21 1.563 11.329 14.579 1.00 0.00 C ATOM 268 O PRO 1 21 2.642 10.796 14.839 1.00 0.00 O ATOM 269 CB PRO 1 21 1.300 13.744 15.224 1.00 0.00 C ATOM 270 CG PRO 1 21 0.520 14.862 14.621 1.00 0.00 C ATOM 271 CD PRO 1 21 -0.370 14.230 13.586 1.00 0.00 C ATOM 0 HA PRO 1 21 2.449 12.902 13.545 1.00 0.00 H new ATOM 0 HB2 PRO 1 21 0.759 13.281 16.049 1.00 0.00 H new ATOM 0 HB3 PRO 1 21 2.252 14.094 15.624 1.00 0.00 H new ATOM 0 HG2 PRO 1 21 -0.068 15.381 15.378 1.00 0.00 H new ATOM 0 HG3 PRO 1 21 1.182 15.601 14.169 1.00 0.00 H new ATOM 0 HD2 PRO 1 21 -1.358 14.007 13.989 1.00 0.00 H new ATOM 0 HD3 PRO 1 21 -0.516 14.887 12.728 1.00 0.00 H new ATOM 279 N ALA 1 22 0.399 10.696 14.697 1.00 0.00 N ATOM 280 CA ALA 1 22 0.336 9.312 15.148 1.00 0.00 C ATOM 281 C ALA 1 22 1.251 8.441 14.293 1.00 0.00 C ATOM 282 O ALA 1 22 1.727 7.395 14.733 1.00 0.00 O ATOM 283 CB ALA 1 22 -1.096 8.799 15.092 1.00 0.00 C ATOM 0 H ALA 1 22 -0.506 11.117 14.488 1.00 0.00 H new ATOM 0 HA ALA 1 22 0.676 9.264 16.183 1.00 0.00 H new ATOM 0 HB1 ALA 1 22 -1.125 7.764 15.432 1.00 0.00 H new ATOM 0 HB2 ALA 1 22 -1.727 9.411 15.737 1.00 0.00 H new ATOM 0 HB3 ALA 1 22 -1.463 8.855 14.067 1.00 0.00 H new ATOM 289 N ASN 1 23 1.497 8.896 13.066 1.00 0.00 N ATOM 290 CA ASN 1 23 2.359 8.185 12.136 1.00 0.00 C ATOM 291 C ASN 1 23 3.427 9.122 11.576 1.00 0.00 C ATOM 292 O ASN 1 23 3.882 8.953 10.444 1.00 0.00 O ATOM 293 CB ASN 1 23 1.531 7.597 10.992 1.00 0.00 C ATOM 294 CG ASN 1 23 0.430 6.680 11.487 1.00 0.00 C ATOM 295 OD1 ASN 1 23 0.497 5.462 11.318 1.00 0.00 O ATOM 296 ND2 ASN 1 23 -0.594 7.262 12.102 1.00 0.00 N ATOM 0 H ASN 1 23 1.106 9.762 12.695 1.00 0.00 H new ATOM 0 HA ASN 1 23 2.850 7.373 12.673 1.00 0.00 H new ATOM 0 HB2 ASN 1 23 1.091 8.408 10.412 1.00 0.00 H new ATOM 0 HB3 ASN 1 23 2.187 7.043 10.320 1.00 0.00 H new ATOM 0 HD21 ASN 1 23 -1.365 6.696 12.456 1.00 0.00 H new ATOM 0 HD22 ASN 1 23 -0.609 8.275 12.221 1.00 0.00 H new ATOM 303 N CYS 1 24 3.826 10.112 12.376 1.00 0.00 N ATOM 304 CA CYS 1 24 4.843 11.073 11.955 1.00 0.00 C ATOM 305 C CYS 1 24 6.169 10.379 11.656 1.00 0.00 C ATOM 306 O CYS 1 24 7.053 10.959 11.025 1.00 0.00 O ATOM 307 CB CYS 1 24 5.047 12.153 13.024 1.00 0.00 C ATOM 308 SG CYS 1 24 5.500 13.794 12.357 1.00 0.00 S ATOM 0 H CYS 1 24 3.461 10.268 13.316 1.00 0.00 H new ATOM 0 HA CYS 1 24 4.488 11.546 11.039 1.00 0.00 H new ATOM 0 HB2 CYS 1 24 4.130 12.250 13.605 1.00 0.00 H new ATOM 0 HB3 CYS 1 24 5.827 11.825 13.711 1.00 0.00 H new ATOM 313 N GLN 1 25 6.297 9.134 12.112 1.00 0.00 N ATOM 314 CA GLN 1 25 7.511 8.342 11.903 1.00 0.00 C ATOM 315 C GLN 1 25 7.564 7.169 12.880 1.00 0.00 C ATOM 316 O GLN 1 25 8.613 6.874 13.454 1.00 0.00 O ATOM 317 CB GLN 1 25 8.767 9.206 12.071 1.00 0.00 C ATOM 318 CG GLN 1 25 8.673 10.205 13.214 1.00 0.00 C ATOM 319 CD GLN 1 25 9.984 10.365 13.959 1.00 0.00 C ATOM 320 OE1 GLN 1 25 10.082 10.043 15.143 1.00 0.00 O ATOM 321 NE2 GLN 1 25 11.001 10.865 13.266 1.00 0.00 N ATOM 0 H GLN 1 25 5.568 8.647 12.634 1.00 0.00 H new ATOM 0 HA GLN 1 25 7.483 7.958 10.883 1.00 0.00 H new ATOM 0 HB2 GLN 1 25 9.625 8.555 12.239 1.00 0.00 H new ATOM 0 HB3 GLN 1 25 8.953 9.746 11.143 1.00 0.00 H new ATOM 0 HG2 GLN 1 25 8.363 11.173 12.821 1.00 0.00 H new ATOM 0 HG3 GLN 1 25 7.900 9.882 13.911 1.00 0.00 H new ATOM 0 HE21 GLN 1 25 10.875 11.118 12.286 1.00 0.00 H new ATOM 0 HE22 GLN 1 25 11.908 10.995 13.714 1.00 0.00 H new ATOM 330 N ASP 1 26 6.427 6.504 13.068 1.00 0.00 N ATOM 331 CA ASP 1 26 6.352 5.368 13.980 1.00 0.00 C ATOM 332 C ASP 1 26 5.309 4.356 13.513 1.00 0.00 C ATOM 333 O ASP 1 26 4.705 3.655 14.324 1.00 0.00 O ATOM 334 CB ASP 1 26 6.018 5.844 15.394 1.00 0.00 C ATOM 335 CG ASP 1 26 7.259 6.161 16.206 1.00 0.00 C ATOM 336 OD1 ASP 1 26 8.051 5.231 16.466 1.00 0.00 O ATOM 337 OD2 ASP 1 26 7.438 7.339 16.582 1.00 0.00 O ATOM 0 H ASP 1 26 5.548 6.732 12.602 1.00 0.00 H new ATOM 0 HA ASP 1 26 7.326 4.879 13.987 1.00 0.00 H new ATOM 0 HB2 ASP 1 26 5.388 6.732 15.336 1.00 0.00 H new ATOM 0 HB3 ASP 1 26 5.439 5.075 15.906 1.00 0.00 H new ATOM 342 N ARG 1 27 5.106 4.284 12.202 1.00 0.00 N ATOM 343 CA ARG 1 27 4.139 3.355 11.629 1.00 0.00 C ATOM 344 C ARG 1 27 4.469 3.064 10.170 1.00 0.00 C ATOM 345 O ARG 1 27 3.574 2.877 9.346 1.00 0.00 O ATOM 346 CB ARG 1 27 2.722 3.921 11.741 1.00 0.00 C ATOM 347 CG ARG 1 27 1.642 2.947 11.294 1.00 0.00 C ATOM 348 CD ARG 1 27 0.553 2.798 12.346 1.00 0.00 C ATOM 349 NE ARG 1 27 -0.687 2.274 11.779 1.00 0.00 N ATOM 350 CZ ARG 1 27 -1.660 1.725 12.504 1.00 0.00 C ATOM 351 NH1 ARG 1 27 -1.540 1.627 13.822 1.00 0.00 N ATOM 352 NH2 ARG 1 27 -2.755 1.273 11.909 1.00 0.00 N ATOM 0 H ARG 1 27 5.598 4.857 11.517 1.00 0.00 H new ATOM 0 HA ARG 1 27 4.192 2.422 12.191 1.00 0.00 H new ATOM 0 HB2 ARG 1 27 2.535 4.209 12.776 1.00 0.00 H new ATOM 0 HB3 ARG 1 27 2.653 4.828 11.141 1.00 0.00 H new ATOM 0 HG2 ARG 1 27 1.201 3.295 10.360 1.00 0.00 H new ATOM 0 HG3 ARG 1 27 2.090 1.974 11.092 1.00 0.00 H new ATOM 0 HD2 ARG 1 27 0.900 2.132 13.136 1.00 0.00 H new ATOM 0 HD3 ARG 1 27 0.360 3.766 12.808 1.00 0.00 H new ATOM 0 HE ARG 1 27 -0.815 2.332 10.769 1.00 0.00 H new ATOM 0 HH11 ARG 1 27 -0.699 1.973 14.285 1.00 0.00 H new ATOM 0 HH12 ARG 1 27 -2.288 1.206 14.372 1.00 0.00 H new ATOM 0 HH21 ARG 1 27 -2.852 1.346 10.896 1.00 0.00 H new ATOM 0 HH22 ARG 1 27 -3.500 0.852 12.464 1.00 0.00 H new ATOM 366 N CYS 1 28 5.762 3.027 9.860 1.00 0.00 N ATOM 367 CA CYS 1 28 6.225 2.759 8.499 1.00 0.00 C ATOM 368 C CYS 1 28 6.016 3.968 7.584 1.00 0.00 C ATOM 369 O CYS 1 28 6.280 3.895 6.383 1.00 0.00 O ATOM 370 CB CYS 1 28 5.498 1.544 7.913 1.00 0.00 C ATOM 371 SG CYS 1 28 5.360 0.128 9.051 1.00 0.00 S ATOM 0 H CYS 1 28 6.511 3.180 10.535 1.00 0.00 H new ATOM 0 HA CYS 1 28 7.294 2.551 8.556 1.00 0.00 H new ATOM 0 HB2 CYS 1 28 4.497 1.848 7.607 1.00 0.00 H new ATOM 0 HB3 CYS 1 28 6.022 1.222 7.013 1.00 0.00 H new ATOM 376 N CYS 1 29 5.528 5.075 8.143 1.00 0.00 N ATOM 377 CA CYS 1 29 5.272 6.273 7.348 1.00 0.00 C ATOM 378 C CYS 1 29 6.025 7.490 7.874 1.00 0.00 C ATOM 379 O CYS 1 29 6.272 7.623 9.072 1.00 0.00 O ATOM 380 CB CYS 1 29 3.769 6.556 7.315 1.00 0.00 C ATOM 381 SG CYS 1 29 3.313 8.111 6.486 1.00 0.00 S ATOM 0 H CYS 1 29 5.304 5.166 9.134 1.00 0.00 H new ATOM 0 HA CYS 1 29 5.637 6.084 6.338 1.00 0.00 H new ATOM 0 HB2 CYS 1 29 3.267 5.730 6.811 1.00 0.00 H new ATOM 0 HB3 CYS 1 29 3.394 6.581 8.338 1.00 0.00 H new ATOM 386 N ASN 1 30 6.382 8.374 6.947 1.00 0.00 N ATOM 387 CA ASN 1 30 7.106 9.595 7.263 1.00 0.00 C ATOM 388 C ASN 1 30 6.258 10.822 7.004 1.00 0.00 C ATOM 389 O ASN 1 30 6.145 11.293 5.872 1.00 0.00 O ATOM 390 CB ASN 1 30 8.388 9.681 6.439 1.00 0.00 C ATOM 391 CG ASN 1 30 9.499 8.834 7.016 1.00 0.00 C ATOM 392 OD1 ASN 1 30 9.707 8.954 8.318 1.00 0.00 O flip ATOM 393 ND2 ASN 1 30 10.162 8.082 6.302 1.00 0.00 N flip ATOM 0 H ASN 1 30 6.176 8.261 5.954 1.00 0.00 H new ATOM 0 HA ASN 1 30 7.355 9.564 8.324 1.00 0.00 H new ATOM 0 HB2 ASN 1 30 8.183 9.360 5.418 1.00 0.00 H new ATOM 0 HB3 ASN 1 30 8.715 10.719 6.388 1.00 0.00 H new ATOM 0 HD21 ASN 1 30 9.965 8.023 5.303 1.00 0.00 H new ATOM 0 HD22 ASN 1 30 10.908 7.518 6.709 1.00 0.00 H new ATOM 400 N ALA 1 31 5.704 11.355 8.075 1.00 0.00 N ATOM 401 CA ALA 1 31 4.903 12.561 7.995 1.00 0.00 C ATOM 402 C ALA 1 31 5.828 13.758 7.950 1.00 0.00 C ATOM 403 O ALA 1 31 5.487 14.816 7.421 1.00 0.00 O ATOM 404 CB ALA 1 31 3.964 12.657 9.186 1.00 0.00 C ATOM 0 H ALA 1 31 5.794 10.970 9.015 1.00 0.00 H new ATOM 0 HA ALA 1 31 4.294 12.536 7.092 1.00 0.00 H new ATOM 0 HB1 ALA 1 31 3.371 13.568 9.109 1.00 0.00 H new ATOM 0 HB2 ALA 1 31 3.301 11.792 9.197 1.00 0.00 H new ATOM 0 HB3 ALA 1 31 4.546 12.680 10.107 1.00 0.00 H new ATOM 410 N ALA 1 32 7.016 13.564 8.510 1.00 0.00 N ATOM 411 CA ALA 1 32 8.028 14.603 8.546 1.00 0.00 C ATOM 412 C ALA 1 32 9.118 14.347 7.510 1.00 0.00 C ATOM 413 O ALA 1 32 10.110 15.074 7.453 1.00 0.00 O ATOM 414 CB ALA 1 32 8.625 14.685 9.938 1.00 0.00 C ATOM 0 H ALA 1 32 7.300 12.688 8.948 1.00 0.00 H new ATOM 0 HA ALA 1 32 7.557 15.555 8.301 1.00 0.00 H new ATOM 0 HB1 ALA 1 32 9.385 15.466 9.963 1.00 0.00 H new ATOM 0 HB2 ALA 1 32 7.840 14.919 10.657 1.00 0.00 H new ATOM 0 HB3 ALA 1 32 9.080 13.728 10.196 1.00 0.00 H new ATOM 420 N THR 1 33 8.947 13.297 6.707 1.00 0.00 N ATOM 421 CA THR 1 33 9.940 12.948 5.701 1.00 0.00 C ATOM 422 C THR 1 33 9.313 12.714 4.326 1.00 0.00 C ATOM 423 O THR 1 33 9.987 12.264 3.399 1.00 0.00 O ATOM 424 CB THR 1 33 10.717 11.713 6.157 1.00 0.00 C ATOM 425 OG1 THR 1 33 10.340 11.340 7.471 1.00 0.00 O ATOM 426 CG2 THR 1 33 12.204 11.922 6.170 1.00 0.00 C ATOM 0 H THR 1 33 8.135 12.680 6.735 1.00 0.00 H new ATOM 0 HA THR 1 33 10.623 13.791 5.596 1.00 0.00 H new ATOM 0 HB THR 1 33 10.472 10.936 5.433 1.00 0.00 H new ATOM 0 HG1 THR 1 33 11.134 11.061 7.973 1.00 0.00 H new ATOM 0 HG21 THR 1 33 12.697 11.009 6.503 1.00 0.00 H new ATOM 0 HG22 THR 1 33 12.545 12.173 5.166 1.00 0.00 H new ATOM 0 HG23 THR 1 33 12.451 12.736 6.851 1.00 0.00 H new ATOM 434 N CYS 1 34 8.031 13.040 4.193 1.00 0.00 N ATOM 435 CA CYS 1 34 7.320 12.885 2.925 1.00 0.00 C ATOM 436 C CYS 1 34 7.615 11.539 2.256 1.00 0.00 C ATOM 437 O CYS 1 34 7.993 11.485 1.087 1.00 0.00 O ATOM 438 CB CYS 1 34 7.678 14.047 1.987 1.00 0.00 C ATOM 439 SG CYS 1 34 7.079 13.875 0.270 1.00 0.00 S ATOM 0 H CYS 1 34 7.460 13.415 4.950 1.00 0.00 H new ATOM 0 HA CYS 1 34 6.251 12.904 3.136 1.00 0.00 H new ATOM 0 HB2 CYS 1 34 7.273 14.968 2.405 1.00 0.00 H new ATOM 0 HB3 CYS 1 34 8.762 14.156 1.967 1.00 0.00 H new ATOM 444 N LYS 1 35 7.441 10.447 2.993 1.00 0.00 N ATOM 445 CA LYS 1 35 7.686 9.122 2.425 1.00 0.00 C ATOM 446 C LYS 1 35 7.390 8.013 3.423 1.00 0.00 C ATOM 447 O LYS 1 35 7.005 8.266 4.557 1.00 0.00 O ATOM 448 CB LYS 1 35 9.135 9.007 1.952 1.00 0.00 C ATOM 449 CG LYS 1 35 9.280 8.362 0.582 1.00 0.00 C ATOM 450 CD LYS 1 35 9.153 9.385 -0.535 1.00 0.00 C ATOM 451 CE LYS 1 35 10.268 10.416 -0.477 1.00 0.00 C ATOM 452 NZ LYS 1 35 11.598 9.785 -0.256 1.00 0.00 N ATOM 0 H LYS 1 35 7.137 10.449 3.967 1.00 0.00 H new ATOM 0 HA LYS 1 35 7.011 9.005 1.577 1.00 0.00 H new ATOM 0 HB2 LYS 1 35 9.579 10.002 1.925 1.00 0.00 H new ATOM 0 HB3 LYS 1 35 9.701 8.425 2.680 1.00 0.00 H new ATOM 0 HG2 LYS 1 35 10.248 7.866 0.513 1.00 0.00 H new ATOM 0 HG3 LYS 1 35 8.518 7.592 0.459 1.00 0.00 H new ATOM 0 HD2 LYS 1 35 9.176 8.877 -1.499 1.00 0.00 H new ATOM 0 HD3 LYS 1 35 8.188 9.887 -0.462 1.00 0.00 H new ATOM 0 HE2 LYS 1 35 10.286 10.984 -1.407 1.00 0.00 H new ATOM 0 HE3 LYS 1 35 10.065 11.125 0.325 1.00 0.00 H new ATOM 0 HZ1 LYS 1 35 12.341 10.390 -0.661 1.00 0.00 H new ATOM 0 HZ2 LYS 1 35 11.763 9.670 0.764 1.00 0.00 H new ATOM 0 HZ3 LYS 1 35 11.621 8.853 -0.717 1.00 0.00 H new ATOM 466 N LEU 1 36 7.597 6.780 2.990 1.00 0.00 N ATOM 467 CA LEU 1 36 7.391 5.623 3.854 1.00 0.00 C ATOM 468 C LEU 1 36 8.745 5.141 4.364 1.00 0.00 C ATOM 469 O LEU 1 36 9.660 4.882 3.583 1.00 0.00 O ATOM 470 CB LEU 1 36 6.632 4.502 3.129 1.00 0.00 C ATOM 471 CG LEU 1 36 7.439 3.681 2.126 1.00 0.00 C ATOM 472 CD1 LEU 1 36 6.548 2.630 1.480 1.00 0.00 C ATOM 473 CD2 LEU 1 36 8.056 4.583 1.069 1.00 0.00 C ATOM 0 H LEU 1 36 7.908 6.552 2.046 1.00 0.00 H new ATOM 0 HA LEU 1 36 6.771 5.916 4.701 1.00 0.00 H new ATOM 0 HB2 LEU 1 36 6.225 3.823 3.879 1.00 0.00 H new ATOM 0 HB3 LEU 1 36 5.784 4.945 2.606 1.00 0.00 H new ATOM 0 HG LEU 1 36 8.248 3.178 2.655 1.00 0.00 H new ATOM 0 HD11 LEU 1 36 7.131 2.048 0.766 1.00 0.00 H new ATOM 0 HD12 LEU 1 36 6.150 1.968 2.249 1.00 0.00 H new ATOM 0 HD13 LEU 1 36 5.724 3.120 0.962 1.00 0.00 H new ATOM 0 HD21 LEU 1 36 8.627 3.979 0.364 1.00 0.00 H new ATOM 0 HD22 LEU 1 36 7.266 5.113 0.537 1.00 0.00 H new ATOM 0 HD23 LEU 1 36 8.718 5.305 1.548 1.00 0.00 H new ATOM 485 N THR 1 37 8.878 5.077 5.682 1.00 0.00 N ATOM 486 CA THR 1 37 10.136 4.689 6.315 1.00 0.00 C ATOM 487 C THR 1 37 10.703 3.376 5.785 1.00 0.00 C ATOM 488 O THR 1 37 9.973 2.504 5.312 1.00 0.00 O ATOM 489 CB THR 1 37 9.958 4.601 7.825 1.00 0.00 C ATOM 490 OG1 THR 1 37 8.818 3.832 8.153 1.00 0.00 O ATOM 491 CG2 THR 1 37 9.802 5.953 8.473 1.00 0.00 C ATOM 0 H THR 1 37 8.127 5.290 6.339 1.00 0.00 H new ATOM 0 HA THR 1 37 10.858 5.466 6.064 1.00 0.00 H new ATOM 0 HB THR 1 37 10.866 4.131 8.202 1.00 0.00 H new ATOM 0 HG1 THR 1 37 8.431 4.161 8.991 1.00 0.00 H new ATOM 0 HG21 THR 1 37 9.679 5.829 9.549 1.00 0.00 H new ATOM 0 HG22 THR 1 37 10.689 6.555 8.277 1.00 0.00 H new ATOM 0 HG23 THR 1 37 8.925 6.454 8.063 1.00 0.00 H new ATOM 499 N PRO 1 38 12.040 3.231 5.878 1.00 0.00 N ATOM 500 CA PRO 1 38 12.754 2.032 5.429 1.00 0.00 C ATOM 501 C PRO 1 38 12.104 0.746 5.918 1.00 0.00 C ATOM 502 O PRO 1 38 11.482 0.716 6.981 1.00 0.00 O ATOM 503 CB PRO 1 38 14.134 2.202 6.063 1.00 0.00 C ATOM 504 CG PRO 1 38 14.323 3.673 6.141 1.00 0.00 C ATOM 505 CD PRO 1 38 12.964 4.238 6.443 1.00 0.00 C ATOM 0 HA PRO 1 38 12.766 1.944 4.343 1.00 0.00 H new ATOM 0 HB2 PRO 1 38 14.178 1.742 7.050 1.00 0.00 H new ATOM 0 HB3 PRO 1 38 14.910 1.733 5.458 1.00 0.00 H new ATOM 0 HG2 PRO 1 38 15.039 3.936 6.920 1.00 0.00 H new ATOM 0 HG3 PRO 1 38 14.713 4.069 5.203 1.00 0.00 H new ATOM 0 HD2 PRO 1 38 12.812 4.367 7.515 1.00 0.00 H new ATOM 0 HD3 PRO 1 38 12.824 5.215 5.982 1.00 0.00 H new ATOM 513 N GLY 1 39 12.248 -0.312 5.131 1.00 0.00 N ATOM 514 CA GLY 1 39 11.665 -1.589 5.493 1.00 0.00 C ATOM 515 C GLY 1 39 10.186 -1.668 5.162 1.00 0.00 C ATOM 516 O GLY 1 39 9.578 -2.733 5.270 1.00 0.00 O ATOM 0 H GLY 1 39 12.758 -0.309 4.248 1.00 0.00 H new ATOM 0 HA2 GLY 1 39 12.194 -2.387 4.972 1.00 0.00 H new ATOM 0 HA3 GLY 1 39 11.805 -1.759 6.561 1.00 0.00 H new ATOM 520 N SER 1 40 9.606 -0.541 4.757 1.00 0.00 N ATOM 521 CA SER 1 40 8.194 -0.492 4.410 1.00 0.00 C ATOM 522 C SER 1 40 8.015 -0.314 2.908 1.00 0.00 C ATOM 523 O SER 1 40 8.325 0.742 2.357 1.00 0.00 O ATOM 524 CB SER 1 40 7.506 0.653 5.157 1.00 0.00 C ATOM 525 OG SER 1 40 7.650 1.880 4.461 1.00 0.00 O ATOM 0 H SER 1 40 10.095 0.349 4.662 1.00 0.00 H new ATOM 0 HA SER 1 40 7.736 -1.436 4.705 1.00 0.00 H new ATOM 0 HB2 SER 1 40 6.447 0.425 5.282 1.00 0.00 H new ATOM 0 HB3 SER 1 40 7.932 0.747 6.156 1.00 0.00 H new ATOM 0 HG SER 1 40 8.315 2.438 4.916 1.00 0.00 H new ATOM 531 N GLN 1 41 7.508 -1.349 2.248 1.00 0.00 N ATOM 532 CA GLN 1 41 7.285 -1.293 0.810 1.00 0.00 C ATOM 533 C GLN 1 41 6.096 -0.395 0.498 1.00 0.00 C ATOM 534 O GLN 1 41 6.127 0.394 -0.446 1.00 0.00 O ATOM 535 CB GLN 1 41 7.043 -2.697 0.251 1.00 0.00 C ATOM 536 CG GLN 1 41 8.267 -3.596 0.314 1.00 0.00 C ATOM 537 CD GLN 1 41 7.971 -5.016 -0.125 1.00 0.00 C ATOM 538 OE1 GLN 1 41 6.814 -5.390 -0.319 1.00 0.00 O ATOM 539 NE2 GLN 1 41 9.018 -5.817 -0.285 1.00 0.00 N ATOM 0 H GLN 1 41 7.245 -2.233 2.684 1.00 0.00 H new ATOM 0 HA GLN 1 41 8.175 -0.878 0.337 1.00 0.00 H new ATOM 0 HB2 GLN 1 41 6.230 -3.165 0.806 1.00 0.00 H new ATOM 0 HB3 GLN 1 41 6.716 -2.615 -0.785 1.00 0.00 H new ATOM 0 HG2 GLN 1 41 9.051 -3.180 -0.318 1.00 0.00 H new ATOM 0 HG3 GLN 1 41 8.652 -3.608 1.334 1.00 0.00 H new ATOM 0 HE21 GLN 1 41 9.960 -5.466 -0.113 1.00 0.00 H new ATOM 0 HE22 GLN 1 41 8.880 -6.784 -0.580 1.00 0.00 H new ATOM 548 N CYS 1 42 5.050 -0.520 1.306 1.00 0.00 N ATOM 549 CA CYS 1 42 3.846 0.280 1.132 1.00 0.00 C ATOM 550 C CYS 1 42 2.923 0.137 2.335 1.00 0.00 C ATOM 551 O CYS 1 42 3.069 -0.785 3.138 1.00 0.00 O ATOM 552 CB CYS 1 42 3.108 -0.137 -0.145 1.00 0.00 C ATOM 553 SG CYS 1 42 2.333 -1.788 -0.067 1.00 0.00 S ATOM 0 H CYS 1 42 5.013 -1.171 2.091 1.00 0.00 H new ATOM 0 HA CYS 1 42 4.143 1.325 1.045 1.00 0.00 H new ATOM 0 HB2 CYS 1 42 2.337 0.602 -0.362 1.00 0.00 H new ATOM 0 HB3 CYS 1 42 3.811 -0.118 -0.978 1.00 0.00 H new ATOM 558 N ASN 1 43 1.954 1.037 2.436 1.00 0.00 N ATOM 559 CA ASN 1 43 0.981 0.996 3.521 1.00 0.00 C ATOM 560 C ASN 1 43 -0.420 0.752 2.963 1.00 0.00 C ATOM 561 O ASN 1 43 -1.300 0.250 3.663 1.00 0.00 O ATOM 562 CB ASN 1 43 1.012 2.293 4.329 1.00 0.00 C ATOM 563 CG ASN 1 43 -0.063 2.343 5.398 1.00 0.00 C ATOM 564 OD1 ASN 1 43 0.149 1.907 6.530 1.00 0.00 O ATOM 565 ND2 ASN 1 43 -1.227 2.875 5.043 1.00 0.00 N ATOM 0 H ASN 1 43 1.820 1.806 1.779 1.00 0.00 H new ATOM 0 HA ASN 1 43 1.244 0.174 4.187 1.00 0.00 H new ATOM 0 HB2 ASN 1 43 1.990 2.401 4.798 1.00 0.00 H new ATOM 0 HB3 ASN 1 43 0.887 3.140 3.654 1.00 0.00 H new ATOM 0 HD21 ASN 1 43 -1.988 2.934 5.719 1.00 0.00 H new ATOM 0 HD22 ASN 1 43 -1.360 3.224 4.094 1.00 0.00 H new ATOM 572 N TYR 1 44 -0.614 1.100 1.691 1.00 0.00 N ATOM 573 CA TYR 1 44 -1.901 0.907 1.033 1.00 0.00 C ATOM 574 C TYR 1 44 -1.706 0.438 -0.410 1.00 0.00 C ATOM 575 O TYR 1 44 -0.676 0.714 -1.027 1.00 0.00 O ATOM 576 CB TYR 1 44 -2.720 2.203 1.069 1.00 0.00 C ATOM 577 CG TYR 1 44 -2.377 3.181 -0.035 1.00 0.00 C ATOM 578 CD1 TYR 1 44 -2.877 3.008 -1.319 1.00 0.00 C ATOM 579 CD2 TYR 1 44 -1.554 4.273 0.208 1.00 0.00 C ATOM 580 CE1 TYR 1 44 -2.566 3.894 -2.330 1.00 0.00 C ATOM 581 CE2 TYR 1 44 -1.239 5.165 -0.799 1.00 0.00 C ATOM 582 CZ TYR 1 44 -1.747 4.972 -2.066 1.00 0.00 C ATOM 583 OH TYR 1 44 -1.436 5.858 -3.072 1.00 0.00 O ATOM 0 H TYR 1 44 0.104 1.516 1.098 1.00 0.00 H new ATOM 0 HA TYR 1 44 -2.449 0.135 1.573 1.00 0.00 H new ATOM 0 HB2 TYR 1 44 -3.779 1.953 1.003 1.00 0.00 H new ATOM 0 HB3 TYR 1 44 -2.567 2.690 2.032 1.00 0.00 H new ATOM 0 HD1 TYR 1 44 -3.520 2.166 -1.530 1.00 0.00 H new ATOM 0 HD2 TYR 1 44 -1.154 4.427 1.199 1.00 0.00 H new ATOM 0 HE1 TYR 1 44 -2.962 3.744 -3.324 1.00 0.00 H new ATOM 0 HE2 TYR 1 44 -0.598 6.010 -0.595 1.00 0.00 H new ATOM 0 HH TYR 1 44 -0.578 6.288 -2.875 1.00 0.00 H new ATOM 593 N GLY 1 45 -2.698 -0.269 -0.942 1.00 0.00 N ATOM 594 CA GLY 1 45 -2.613 -0.759 -2.305 1.00 0.00 C ATOM 595 C GLY 1 45 -3.196 -2.150 -2.456 1.00 0.00 C ATOM 596 O GLY 1 45 -3.388 -2.859 -1.469 1.00 0.00 O ATOM 0 H GLY 1 45 -3.560 -0.511 -0.453 1.00 0.00 H new ATOM 0 HA2 GLY 1 45 -3.140 -0.073 -2.968 1.00 0.00 H new ATOM 0 HA3 GLY 1 45 -1.570 -0.769 -2.620 1.00 0.00 H new ATOM 600 N GLU 1 46 -3.476 -2.544 -3.695 1.00 0.00 N ATOM 601 CA GLU 1 46 -4.035 -3.862 -3.966 1.00 0.00 C ATOM 602 C GLU 1 46 -3.074 -4.953 -3.517 1.00 0.00 C ATOM 603 O GLU 1 46 -3.489 -6.040 -3.115 1.00 0.00 O ATOM 604 CB GLU 1 46 -4.326 -4.017 -5.459 1.00 0.00 C ATOM 605 CG GLU 1 46 -5.728 -3.586 -5.855 1.00 0.00 C ATOM 606 CD GLU 1 46 -6.056 -2.177 -5.400 1.00 0.00 C ATOM 607 OE1 GLU 1 46 -5.588 -1.219 -6.052 1.00 0.00 O ATOM 608 OE2 GLU 1 46 -6.779 -2.031 -4.393 1.00 0.00 O ATOM 0 H GLU 1 46 -3.325 -1.970 -4.525 1.00 0.00 H new ATOM 0 HA GLU 1 46 -4.966 -3.959 -3.407 1.00 0.00 H new ATOM 0 HB2 GLU 1 46 -3.602 -3.431 -6.024 1.00 0.00 H new ATOM 0 HB3 GLU 1 46 -4.182 -5.060 -5.742 1.00 0.00 H new ATOM 0 HG2 GLU 1 46 -5.830 -3.647 -6.938 1.00 0.00 H new ATOM 0 HG3 GLU 1 46 -6.452 -4.280 -5.427 1.00 0.00 H new ATOM 615 N CYS 1 47 -1.785 -4.652 -3.598 1.00 0.00 N ATOM 616 CA CYS 1 47 -0.750 -5.599 -3.211 1.00 0.00 C ATOM 617 C CYS 1 47 -0.071 -5.169 -1.919 1.00 0.00 C ATOM 618 O CYS 1 47 1.095 -5.481 -1.693 1.00 0.00 O ATOM 619 CB CYS 1 47 0.293 -5.706 -4.323 1.00 0.00 C ATOM 620 SG CYS 1 47 0.102 -7.165 -5.386 1.00 0.00 S ATOM 0 H CYS 1 47 -1.431 -3.755 -3.930 1.00 0.00 H new ATOM 0 HA CYS 1 47 -1.219 -6.569 -3.049 1.00 0.00 H new ATOM 0 HB2 CYS 1 47 0.241 -4.810 -4.942 1.00 0.00 H new ATOM 0 HB3 CYS 1 47 1.286 -5.725 -3.874 1.00 0.00 H new ATOM 625 N CYS 1 48 -0.797 -4.443 -1.081 1.00 0.00 N ATOM 626 CA CYS 1 48 -0.242 -3.963 0.176 1.00 0.00 C ATOM 627 C CYS 1 48 -0.737 -4.778 1.366 1.00 0.00 C ATOM 628 O CYS 1 48 -1.713 -5.521 1.265 1.00 0.00 O ATOM 629 CB CYS 1 48 -0.594 -2.493 0.370 1.00 0.00 C ATOM 630 SG CYS 1 48 0.728 -1.520 1.149 1.00 0.00 S ATOM 0 H CYS 1 48 -1.767 -4.175 -1.247 1.00 0.00 H new ATOM 0 HA CYS 1 48 0.841 -4.079 0.125 1.00 0.00 H new ATOM 0 HB2 CYS 1 48 -0.832 -2.055 -0.599 1.00 0.00 H new ATOM 0 HB3 CYS 1 48 -1.493 -2.422 0.982 1.00 0.00 H new ATOM 635 N ASP 1 49 -0.049 -4.627 2.495 1.00 0.00 N ATOM 636 CA ASP 1 49 -0.404 -5.339 3.717 1.00 0.00 C ATOM 637 C ASP 1 49 0.460 -4.874 4.887 1.00 0.00 C ATOM 638 O ASP 1 49 1.628 -5.245 4.995 1.00 0.00 O ATOM 639 CB ASP 1 49 -0.245 -6.848 3.518 1.00 0.00 C ATOM 640 CG ASP 1 49 -1.063 -7.651 4.509 1.00 0.00 C ATOM 641 OD1 ASP 1 49 -2.250 -7.913 4.225 1.00 0.00 O ATOM 642 OD2 ASP 1 49 -0.516 -8.018 5.571 1.00 0.00 O ATOM 0 H ASP 1 49 0.761 -4.014 2.588 1.00 0.00 H new ATOM 0 HA ASP 1 49 -1.446 -5.118 3.947 1.00 0.00 H new ATOM 0 HB2 ASP 1 49 -0.546 -7.112 2.504 1.00 0.00 H new ATOM 0 HB3 ASP 1 49 0.807 -7.116 3.618 1.00 0.00 H new ATOM 647 N GLN 1 50 -0.125 -4.058 5.761 1.00 0.00 N ATOM 648 CA GLN 1 50 0.585 -3.537 6.927 1.00 0.00 C ATOM 649 C GLN 1 50 1.703 -2.584 6.511 1.00 0.00 C ATOM 650 O GLN 1 50 1.537 -1.365 6.553 1.00 0.00 O ATOM 651 CB GLN 1 50 1.155 -4.687 7.765 1.00 0.00 C ATOM 652 CG GLN 1 50 0.348 -4.984 9.018 1.00 0.00 C ATOM 653 CD GLN 1 50 0.786 -6.263 9.704 1.00 0.00 C ATOM 654 OE1 GLN 1 50 0.060 -7.257 9.711 1.00 0.00 O ATOM 655 NE2 GLN 1 50 1.979 -6.244 10.287 1.00 0.00 N ATOM 0 H GLN 1 50 -1.092 -3.742 5.683 1.00 0.00 H new ATOM 0 HA GLN 1 50 -0.130 -2.979 7.532 1.00 0.00 H new ATOM 0 HB2 GLN 1 50 1.200 -5.586 7.150 1.00 0.00 H new ATOM 0 HB3 GLN 1 50 2.179 -4.445 8.051 1.00 0.00 H new ATOM 0 HG2 GLN 1 50 0.445 -4.151 9.714 1.00 0.00 H new ATOM 0 HG3 GLN 1 50 -0.707 -5.059 8.757 1.00 0.00 H new ATOM 0 HE21 GLN 1 50 2.548 -5.398 10.257 1.00 0.00 H new ATOM 0 HE22 GLN 1 50 2.326 -7.075 10.765 1.00 0.00 H new ATOM 664 N CYS 1 51 2.841 -3.144 6.112 1.00 0.00 N ATOM 665 CA CYS 1 51 3.983 -2.338 5.691 1.00 0.00 C ATOM 666 C CYS 1 51 4.832 -3.084 4.666 1.00 0.00 C ATOM 667 O CYS 1 51 6.037 -2.855 4.559 1.00 0.00 O ATOM 668 CB CYS 1 51 4.840 -1.958 6.902 1.00 0.00 C ATOM 669 SG CYS 1 51 3.938 -1.044 8.196 1.00 0.00 S ATOM 0 H CYS 1 51 2.997 -4.151 6.071 1.00 0.00 H new ATOM 0 HA CYS 1 51 3.601 -1.430 5.225 1.00 0.00 H new ATOM 0 HB2 CYS 1 51 5.257 -2.866 7.338 1.00 0.00 H new ATOM 0 HB3 CYS 1 51 5.680 -1.352 6.563 1.00 0.00 H new ATOM 674 N ARG 1 52 4.197 -3.976 3.912 1.00 0.00 N ATOM 675 CA ARG 1 52 4.893 -4.754 2.893 1.00 0.00 C ATOM 676 C ARG 1 52 3.930 -5.185 1.793 1.00 0.00 C ATOM 677 O ARG 1 52 2.719 -4.994 1.909 1.00 0.00 O ATOM 678 CB ARG 1 52 5.553 -5.983 3.521 1.00 0.00 C ATOM 679 CG ARG 1 52 6.839 -5.667 4.269 1.00 0.00 C ATOM 680 CD ARG 1 52 7.829 -6.818 4.185 1.00 0.00 C ATOM 681 NE ARG 1 52 9.209 -6.347 4.093 1.00 0.00 N ATOM 682 CZ ARG 1 52 9.848 -5.727 5.083 1.00 0.00 C ATOM 683 NH1 ARG 1 52 9.235 -5.501 6.239 1.00 0.00 N ATOM 684 NH2 ARG 1 52 11.102 -5.332 4.916 1.00 0.00 N ATOM 0 H ARG 1 52 3.200 -4.178 3.988 1.00 0.00 H new ATOM 0 HA ARG 1 52 5.665 -4.124 2.452 1.00 0.00 H new ATOM 0 HB2 ARG 1 52 4.849 -6.452 4.208 1.00 0.00 H new ATOM 0 HB3 ARG 1 52 5.767 -6.710 2.738 1.00 0.00 H new ATOM 0 HG2 ARG 1 52 7.291 -4.766 3.854 1.00 0.00 H new ATOM 0 HG3 ARG 1 52 6.611 -5.457 5.314 1.00 0.00 H new ATOM 0 HD2 ARG 1 52 7.721 -7.454 5.063 1.00 0.00 H new ATOM 0 HD3 ARG 1 52 7.597 -7.433 3.316 1.00 0.00 H new ATOM 0 HE ARG 1 52 9.712 -6.502 3.219 1.00 0.00 H new ATOM 0 HH11 ARG 1 52 8.270 -5.803 6.372 1.00 0.00 H new ATOM 0 HH12 ARG 1 52 9.729 -5.026 6.994 1.00 0.00 H new ATOM 0 HH21 ARG 1 52 11.577 -5.503 4.030 1.00 0.00 H new ATOM 0 HH22 ARG 1 52 11.592 -4.857 5.674 1.00 0.00 H new ATOM 698 N PHE 1 53 4.469 -5.768 0.727 1.00 0.00 N ATOM 699 CA PHE 1 53 3.644 -6.221 -0.386 1.00 0.00 C ATOM 700 C PHE 1 53 3.088 -7.610 -0.123 1.00 0.00 C ATOM 701 O PHE 1 53 3.731 -8.436 0.524 1.00 0.00 O ATOM 702 CB PHE 1 53 4.443 -6.234 -1.693 1.00 0.00 C ATOM 703 CG PHE 1 53 4.659 -4.872 -2.290 1.00 0.00 C ATOM 704 CD1 PHE 1 53 3.695 -3.884 -2.170 1.00 0.00 C ATOM 705 CD2 PHE 1 53 5.826 -4.584 -2.976 1.00 0.00 C ATOM 706 CE1 PHE 1 53 3.890 -2.636 -2.721 1.00 0.00 C ATOM 707 CE2 PHE 1 53 6.029 -3.335 -3.530 1.00 0.00 C ATOM 708 CZ PHE 1 53 5.059 -2.359 -3.403 1.00 0.00 C ATOM 0 H PHE 1 53 5.468 -5.937 0.611 1.00 0.00 H new ATOM 0 HA PHE 1 53 2.816 -5.519 -0.482 1.00 0.00 H new ATOM 0 HB2 PHE 1 53 5.413 -6.697 -1.510 1.00 0.00 H new ATOM 0 HB3 PHE 1 53 3.923 -6.859 -2.419 1.00 0.00 H new ATOM 0 HD1 PHE 1 53 2.779 -4.095 -1.638 1.00 0.00 H new ATOM 0 HD2 PHE 1 53 6.586 -5.344 -3.079 1.00 0.00 H new ATOM 0 HE1 PHE 1 53 3.130 -1.875 -2.620 1.00 0.00 H new ATOM 0 HE2 PHE 1 53 6.945 -3.122 -4.062 1.00 0.00 H new ATOM 0 HZ PHE 1 53 5.214 -1.382 -3.836 1.00 0.00 H new ATOM 718 N LYS 1 54 1.894 -7.869 -0.642 1.00 0.00 N ATOM 719 CA LYS 1 54 1.267 -9.170 -0.472 1.00 0.00 C ATOM 720 C LYS 1 54 2.090 -10.240 -1.177 1.00 0.00 C ATOM 721 O LYS 1 54 2.306 -10.171 -2.385 1.00 0.00 O ATOM 722 CB LYS 1 54 -0.160 -9.152 -1.024 1.00 0.00 C ATOM 723 CG LYS 1 54 -1.220 -8.915 0.040 1.00 0.00 C ATOM 724 CD LYS 1 54 -2.330 -8.010 -0.469 1.00 0.00 C ATOM 725 CE LYS 1 54 -3.315 -7.661 0.635 1.00 0.00 C ATOM 726 NZ LYS 1 54 -4.545 -8.497 0.567 1.00 0.00 N ATOM 0 H LYS 1 54 1.345 -7.199 -1.180 1.00 0.00 H new ATOM 0 HA LYS 1 54 1.223 -9.401 0.592 1.00 0.00 H new ATOM 0 HB2 LYS 1 54 -0.238 -8.373 -1.783 1.00 0.00 H new ATOM 0 HB3 LYS 1 54 -0.361 -10.101 -1.520 1.00 0.00 H new ATOM 0 HG2 LYS 1 54 -1.643 -9.870 0.353 1.00 0.00 H new ATOM 0 HG3 LYS 1 54 -0.759 -8.467 0.920 1.00 0.00 H new ATOM 0 HD2 LYS 1 54 -1.898 -7.095 -0.875 1.00 0.00 H new ATOM 0 HD3 LYS 1 54 -2.857 -8.503 -1.286 1.00 0.00 H new ATOM 0 HE2 LYS 1 54 -2.837 -7.798 1.605 1.00 0.00 H new ATOM 0 HE3 LYS 1 54 -3.587 -6.608 0.559 1.00 0.00 H new ATOM 0 HZ1 LYS 1 54 -5.191 -8.228 1.337 1.00 0.00 H new ATOM 0 HZ2 LYS 1 54 -5.016 -8.348 -0.348 1.00 0.00 H new ATOM 0 HZ3 LYS 1 54 -4.289 -9.500 0.665 1.00 0.00 H new ATOM 740 N LYS 1 55 2.559 -11.225 -0.421 1.00 0.00 N ATOM 741 CA LYS 1 55 3.366 -12.301 -0.987 1.00 0.00 C ATOM 742 C LYS 1 55 2.750 -12.824 -2.281 1.00 0.00 C ATOM 743 O LYS 1 55 1.585 -13.235 -2.304 1.00 0.00 O ATOM 744 CB LYS 1 55 3.510 -13.443 0.021 1.00 0.00 C ATOM 745 CG LYS 1 55 4.423 -14.561 -0.454 1.00 0.00 C ATOM 746 CD LYS 1 55 4.630 -15.609 0.629 1.00 0.00 C ATOM 747 CE LYS 1 55 5.939 -15.393 1.370 1.00 0.00 C ATOM 748 NZ LYS 1 55 5.874 -15.897 2.770 1.00 0.00 N ATOM 0 H LYS 1 55 2.396 -11.302 0.583 1.00 0.00 H new ATOM 0 HA LYS 1 55 4.353 -11.898 -1.214 1.00 0.00 H new ATOM 0 HB2 LYS 1 55 3.897 -13.043 0.958 1.00 0.00 H new ATOM 0 HB3 LYS 1 55 2.524 -13.856 0.233 1.00 0.00 H new ATOM 0 HG2 LYS 1 55 3.995 -15.031 -1.339 1.00 0.00 H new ATOM 0 HG3 LYS 1 55 5.387 -14.145 -0.748 1.00 0.00 H new ATOM 0 HD2 LYS 1 55 3.801 -15.573 1.335 1.00 0.00 H new ATOM 0 HD3 LYS 1 55 4.624 -16.603 0.181 1.00 0.00 H new ATOM 0 HE2 LYS 1 55 6.745 -15.900 0.839 1.00 0.00 H new ATOM 0 HE3 LYS 1 55 6.181 -14.330 1.378 1.00 0.00 H new ATOM 0 HZ1 LYS 1 55 6.786 -15.731 3.241 1.00 0.00 H new ATOM 0 HZ2 LYS 1 55 5.122 -15.396 3.285 1.00 0.00 H new ATOM 0 HZ3 LYS 1 55 5.668 -16.916 2.763 1.00 0.00 H new ATOM 762 N ALA 1 56 3.536 -12.800 -3.359 1.00 0.00 N ATOM 763 CA ALA 1 56 3.066 -13.271 -4.658 1.00 0.00 C ATOM 764 C ALA 1 56 2.177 -14.491 -4.494 1.00 0.00 C ATOM 765 O ALA 1 56 2.537 -15.447 -3.807 1.00 0.00 O ATOM 766 CB ALA 1 56 4.232 -13.601 -5.569 1.00 0.00 C ATOM 0 H ALA 1 56 4.498 -12.460 -3.356 1.00 0.00 H new ATOM 0 HA ALA 1 56 2.485 -12.469 -5.114 1.00 0.00 H new ATOM 0 HB1 ALA 1 56 3.855 -13.950 -6.531 1.00 0.00 H new ATOM 0 HB2 ALA 1 56 4.840 -12.709 -5.719 1.00 0.00 H new ATOM 0 HB3 ALA 1 56 4.840 -14.382 -5.113 1.00 0.00 H new ATOM 772 N GLY 1 57 1.006 -14.442 -5.100 1.00 0.00 N ATOM 773 CA GLY 1 57 0.072 -15.541 -4.978 1.00 0.00 C ATOM 774 C GLY 1 57 -1.188 -15.114 -4.258 1.00 0.00 C ATOM 775 O GLY 1 57 -2.186 -15.835 -4.251 1.00 0.00 O ATOM 0 H GLY 1 57 0.683 -13.663 -5.674 1.00 0.00 H new ATOM 0 HA2 GLY 1 57 -0.182 -15.917 -5.969 1.00 0.00 H new ATOM 0 HA3 GLY 1 57 0.542 -16.362 -4.437 1.00 0.00 H new ATOM 779 N THR 1 58 -1.144 -13.924 -3.663 1.00 0.00 N ATOM 780 CA THR 1 58 -2.291 -13.378 -2.957 1.00 0.00 C ATOM 781 C THR 1 58 -3.289 -12.797 -3.956 1.00 0.00 C ATOM 782 O THR 1 58 -3.056 -11.731 -4.525 1.00 0.00 O ATOM 783 CB THR 1 58 -1.834 -12.289 -1.983 1.00 0.00 C ATOM 784 OG1 THR 1 58 -0.999 -12.834 -0.977 1.00 0.00 O ATOM 785 CG2 THR 1 58 -2.978 -11.579 -1.295 1.00 0.00 C ATOM 0 H THR 1 58 -0.321 -13.321 -3.658 1.00 0.00 H new ATOM 0 HA THR 1 58 -2.775 -14.177 -2.395 1.00 0.00 H new ATOM 0 HB THR 1 58 -1.296 -11.565 -2.594 1.00 0.00 H new ATOM 0 HG1 THR 1 58 -0.107 -13.000 -1.347 1.00 0.00 H new ATOM 0 HG21 THR 1 58 -2.582 -10.821 -0.620 1.00 0.00 H new ATOM 0 HG22 THR 1 58 -3.613 -11.103 -2.042 1.00 0.00 H new ATOM 0 HG23 THR 1 58 -3.565 -12.301 -0.726 1.00 0.00 H new ATOM 793 N VAL 1 59 -4.396 -13.501 -4.174 1.00 0.00 N ATOM 794 CA VAL 1 59 -5.410 -13.040 -5.114 1.00 0.00 C ATOM 795 C VAL 1 59 -5.997 -11.703 -4.674 1.00 0.00 C ATOM 796 O VAL 1 59 -6.639 -11.611 -3.628 1.00 0.00 O ATOM 797 CB VAL 1 59 -6.559 -14.059 -5.269 1.00 0.00 C ATOM 798 CG1 VAL 1 59 -7.244 -14.303 -3.933 1.00 0.00 C ATOM 799 CG2 VAL 1 59 -7.561 -13.583 -6.312 1.00 0.00 C ATOM 0 H VAL 1 59 -4.612 -14.386 -3.716 1.00 0.00 H new ATOM 0 HA VAL 1 59 -4.910 -12.925 -6.075 1.00 0.00 H new ATOM 0 HB VAL 1 59 -6.136 -15.004 -5.611 1.00 0.00 H new ATOM 0 HG11 VAL 1 59 -8.051 -15.024 -4.064 1.00 0.00 H new ATOM 0 HG12 VAL 1 59 -6.520 -14.695 -3.219 1.00 0.00 H new ATOM 0 HG13 VAL 1 59 -7.653 -13.365 -3.557 1.00 0.00 H new ATOM 0 HG21 VAL 1 59 -8.363 -14.315 -6.407 1.00 0.00 H new ATOM 0 HG22 VAL 1 59 -7.979 -12.624 -6.004 1.00 0.00 H new ATOM 0 HG23 VAL 1 59 -7.059 -13.468 -7.273 1.00 0.00 H new ATOM 809 N CYS 1 60 -5.784 -10.670 -5.482 1.00 0.00 N ATOM 810 CA CYS 1 60 -6.307 -9.344 -5.169 1.00 0.00 C ATOM 811 C CYS 1 60 -7.543 -9.033 -6.006 1.00 0.00 C ATOM 812 O CYS 1 60 -8.380 -8.219 -5.616 1.00 0.00 O ATOM 813 CB CYS 1 60 -5.249 -8.268 -5.413 1.00 0.00 C ATOM 814 SG CYS 1 60 -3.576 -8.721 -4.866 1.00 0.00 S ATOM 0 H CYS 1 60 -5.256 -10.724 -6.353 1.00 0.00 H new ATOM 0 HA CYS 1 60 -6.581 -9.343 -4.114 1.00 0.00 H new ATOM 0 HB2 CYS 1 60 -5.220 -8.039 -6.478 1.00 0.00 H new ATOM 0 HB3 CYS 1 60 -5.551 -7.355 -4.899 1.00 0.00 H new ATOM 819 N ARG 1 61 -7.642 -9.674 -7.166 1.00 0.00 N ATOM 820 CA ARG 1 61 -8.768 -9.451 -8.068 1.00 0.00 C ATOM 821 C ARG 1 61 -9.040 -10.676 -8.936 1.00 0.00 C ATOM 822 O ARG 1 61 -8.379 -11.707 -8.812 1.00 0.00 O ATOM 823 CB ARG 1 61 -8.502 -8.238 -8.966 1.00 0.00 C ATOM 824 CG ARG 1 61 -7.789 -7.097 -8.260 1.00 0.00 C ATOM 825 CD ARG 1 61 -7.671 -5.870 -9.151 1.00 0.00 C ATOM 826 NE ARG 1 61 -6.724 -6.071 -10.246 1.00 0.00 N ATOM 827 CZ ARG 1 61 -6.040 -5.087 -10.829 1.00 0.00 C ATOM 828 NH1 ARG 1 61 -6.196 -3.830 -10.430 1.00 0.00 N ATOM 829 NH2 ARG 1 61 -5.201 -5.361 -11.818 1.00 0.00 N ATOM 0 H ARG 1 61 -6.958 -10.351 -7.504 1.00 0.00 H new ATOM 0 HA ARG 1 61 -9.647 -9.263 -7.452 1.00 0.00 H new ATOM 0 HB2 ARG 1 61 -7.904 -8.554 -9.821 1.00 0.00 H new ATOM 0 HB3 ARG 1 61 -9.451 -7.873 -9.359 1.00 0.00 H new ATOM 0 HG2 ARG 1 61 -8.331 -6.836 -7.351 1.00 0.00 H new ATOM 0 HG3 ARG 1 61 -6.794 -7.422 -7.955 1.00 0.00 H new ATOM 0 HD2 ARG 1 61 -8.651 -5.625 -9.561 1.00 0.00 H new ATOM 0 HD3 ARG 1 61 -7.354 -5.017 -8.551 1.00 0.00 H new ATOM 0 HE ARG 1 61 -6.578 -7.022 -10.584 1.00 0.00 H new ATOM 0 HH11 ARG 1 61 -6.843 -3.612 -9.672 1.00 0.00 H new ATOM 0 HH12 ARG 1 61 -5.669 -3.083 -10.881 1.00 0.00 H new ATOM 0 HH21 ARG 1 61 -5.080 -6.324 -12.132 1.00 0.00 H new ATOM 0 HH22 ARG 1 61 -4.677 -4.609 -12.265 1.00 0.00 H new ATOM 843 N ILE 1 62 -10.017 -10.540 -9.822 1.00 0.00 N ATOM 844 CA ILE 1 62 -10.394 -11.608 -10.736 1.00 0.00 C ATOM 845 C ILE 1 62 -11.449 -11.107 -11.709 1.00 0.00 C ATOM 846 O ILE 1 62 -12.412 -10.449 -11.315 1.00 0.00 O ATOM 847 CB ILE 1 62 -10.931 -12.847 -9.992 1.00 0.00 C ATOM 848 CG1 ILE 1 62 -11.476 -13.886 -10.978 1.00 0.00 C ATOM 849 CG2 ILE 1 62 -12.012 -12.439 -9.008 1.00 0.00 C ATOM 850 CD1 ILE 1 62 -10.448 -14.385 -11.970 1.00 0.00 C ATOM 0 H ILE 1 62 -10.569 -9.689 -9.927 1.00 0.00 H new ATOM 0 HA ILE 1 62 -9.495 -11.906 -11.276 1.00 0.00 H new ATOM 0 HB ILE 1 62 -10.105 -13.300 -9.444 1.00 0.00 H new ATOM 0 HG12 ILE 1 62 -11.868 -14.735 -10.417 1.00 0.00 H new ATOM 0 HG13 ILE 1 62 -12.313 -13.451 -11.524 1.00 0.00 H new ATOM 0 HG21 ILE 1 62 -12.384 -13.322 -8.489 1.00 0.00 H new ATOM 0 HG22 ILE 1 62 -11.598 -11.739 -8.282 1.00 0.00 H new ATOM 0 HG23 ILE 1 62 -12.832 -11.962 -9.545 1.00 0.00 H new ATOM 0 HD11 ILE 1 62 -10.908 -15.117 -12.634 1.00 0.00 H new ATOM 0 HD12 ILE 1 62 -10.073 -13.547 -12.558 1.00 0.00 H new ATOM 0 HD13 ILE 1 62 -9.621 -14.851 -11.434 1.00 0.00 H new ATOM 862 N ALA 1 63 -11.255 -11.412 -12.980 1.00 0.00 N ATOM 863 CA ALA 1 63 -12.186 -10.981 -14.012 1.00 0.00 C ATOM 864 C ALA 1 63 -13.612 -11.448 -13.700 1.00 0.00 C ATOM 865 O ALA 1 63 -14.318 -10.800 -12.926 1.00 0.00 O ATOM 866 CB ALA 1 63 -11.715 -11.449 -15.383 1.00 0.00 C ATOM 0 H ALA 1 63 -10.463 -11.955 -13.323 1.00 0.00 H new ATOM 0 HA ALA 1 63 -12.208 -9.891 -14.027 1.00 0.00 H new ATOM 0 HB1 ALA 1 63 -12.423 -11.118 -16.143 1.00 0.00 H new ATOM 0 HB2 ALA 1 63 -10.732 -11.027 -15.594 1.00 0.00 H new ATOM 0 HB3 ALA 1 63 -11.653 -12.537 -15.394 1.00 0.00 H new ATOM 872 N ARG 1 64 -14.038 -12.567 -14.283 1.00 0.00 N ATOM 873 CA ARG 1 64 -15.381 -13.085 -14.029 1.00 0.00 C ATOM 874 C ARG 1 64 -15.381 -14.609 -13.957 1.00 0.00 C ATOM 875 O ARG 1 64 -15.645 -15.283 -14.950 1.00 0.00 O ATOM 876 CB ARG 1 64 -16.344 -12.615 -15.120 1.00 0.00 C ATOM 877 CG ARG 1 64 -16.995 -11.275 -14.820 1.00 0.00 C ATOM 878 CD ARG 1 64 -16.149 -10.119 -15.329 1.00 0.00 C ATOM 879 NE ARG 1 64 -16.609 -9.633 -16.627 1.00 0.00 N ATOM 880 CZ ARG 1 64 -16.216 -8.483 -17.170 1.00 0.00 C ATOM 881 NH1 ARG 1 64 -15.355 -7.700 -16.532 1.00 0.00 N ATOM 882 NH2 ARG 1 64 -16.683 -8.116 -18.356 1.00 0.00 N ATOM 0 H ARG 1 64 -13.480 -13.127 -14.927 1.00 0.00 H new ATOM 0 HA ARG 1 64 -15.713 -12.698 -13.065 1.00 0.00 H new ATOM 0 HB2 ARG 1 64 -15.804 -12.544 -16.064 1.00 0.00 H new ATOM 0 HB3 ARG 1 64 -17.123 -13.366 -15.254 1.00 0.00 H new ATOM 0 HG2 ARG 1 64 -17.981 -11.237 -15.282 1.00 0.00 H new ATOM 0 HG3 ARG 1 64 -17.143 -11.174 -13.745 1.00 0.00 H new ATOM 0 HD2 ARG 1 64 -16.177 -9.304 -14.606 1.00 0.00 H new ATOM 0 HD3 ARG 1 64 -15.110 -10.438 -15.409 1.00 0.00 H new ATOM 0 HE ARG 1 64 -17.270 -10.209 -17.148 1.00 0.00 H new ATOM 0 HH11 ARG 1 64 -14.991 -7.978 -15.621 1.00 0.00 H new ATOM 0 HH12 ARG 1 64 -15.057 -6.820 -16.953 1.00 0.00 H new ATOM 0 HH21 ARG 1 64 -17.343 -8.715 -18.852 1.00 0.00 H new ATOM 0 HH22 ARG 1 64 -16.382 -7.235 -18.772 1.00 0.00 H new ATOM 896 N GLY 1 65 -15.099 -15.150 -12.780 1.00 0.00 N ATOM 897 CA GLY 1 65 -15.081 -16.590 -12.620 1.00 0.00 C ATOM 898 C GLY 1 65 -13.773 -17.085 -12.047 1.00 0.00 C ATOM 899 O GLY 1 65 -13.516 -16.944 -10.851 1.00 0.00 O ATOM 0 H GLY 1 65 -14.883 -14.620 -11.936 1.00 0.00 H new ATOM 0 HA2 GLY 1 65 -15.899 -16.891 -11.966 1.00 0.00 H new ATOM 0 HA3 GLY 1 65 -15.255 -17.063 -13.586 1.00 0.00 H new ATOM 903 N ASP 1 66 -12.939 -17.661 -12.905 1.00 0.00 N ATOM 904 CA ASP 1 66 -11.643 -18.173 -12.480 1.00 0.00 C ATOM 905 C ASP 1 66 -10.893 -18.820 -13.639 1.00 0.00 C ATOM 906 O ASP 1 66 -11.037 -20.015 -13.901 1.00 0.00 O ATOM 907 CB ASP 1 66 -11.807 -19.178 -11.336 1.00 0.00 C ATOM 908 CG ASP 1 66 -10.774 -18.985 -10.244 1.00 0.00 C ATOM 909 OD1 ASP 1 66 -10.855 -17.969 -9.523 1.00 0.00 O ATOM 910 OD2 ASP 1 66 -9.883 -19.850 -10.110 1.00 0.00 O ATOM 0 H ASP 1 66 -13.137 -17.785 -13.898 1.00 0.00 H new ATOM 0 HA ASP 1 66 -11.056 -17.326 -12.126 1.00 0.00 H new ATOM 0 HB2 ASP 1 66 -12.805 -19.079 -10.910 1.00 0.00 H new ATOM 0 HB3 ASP 1 66 -11.728 -20.191 -11.732 1.00 0.00 H new ATOM 915 N TRP 1 67 -10.086 -18.019 -14.322 1.00 0.00 N ATOM 916 CA TRP 1 67 -9.294 -18.493 -15.452 1.00 0.00 C ATOM 917 C TRP 1 67 -7.815 -18.277 -15.177 1.00 0.00 C ATOM 918 O TRP 1 67 -7.051 -19.222 -14.982 1.00 0.00 O ATOM 919 CB TRP 1 67 -9.688 -17.752 -16.736 1.00 0.00 C ATOM 920 CG TRP 1 67 -10.671 -16.643 -16.517 1.00 0.00 C ATOM 921 CD1 TRP 1 67 -10.457 -15.458 -15.865 1.00 0.00 C ATOM 922 CD2 TRP 1 67 -12.030 -16.620 -16.951 1.00 0.00 C ATOM 923 NE1 TRP 1 67 -11.605 -14.712 -15.865 1.00 0.00 N ATOM 924 CE2 TRP 1 67 -12.582 -15.401 -16.528 1.00 0.00 C ATOM 925 CE3 TRP 1 67 -12.832 -17.516 -17.657 1.00 0.00 C ATOM 926 CZ2 TRP 1 67 -13.899 -15.053 -16.787 1.00 0.00 C ATOM 927 CZ3 TRP 1 67 -14.145 -17.171 -17.917 1.00 0.00 C ATOM 928 CH2 TRP 1 67 -14.668 -15.947 -17.482 1.00 0.00 C ATOM 0 H TRP 1 67 -9.961 -17.029 -14.111 1.00 0.00 H new ATOM 0 HA TRP 1 67 -9.488 -19.557 -15.585 1.00 0.00 H new ATOM 0 HB2 TRP 1 67 -8.790 -17.343 -17.198 1.00 0.00 H new ATOM 0 HB3 TRP 1 67 -10.112 -18.467 -17.441 1.00 0.00 H new ATOM 0 HD1 TRP 1 67 -9.522 -15.157 -15.417 1.00 0.00 H new ATOM 0 HE1 TRP 1 67 -11.714 -13.791 -15.439 1.00 0.00 H new ATOM 0 HE3 TRP 1 67 -12.435 -18.462 -17.994 1.00 0.00 H new ATOM 0 HZ2 TRP 1 67 -14.304 -14.109 -16.452 1.00 0.00 H new ATOM 0 HZ3 TRP 1 67 -14.777 -17.855 -18.464 1.00 0.00 H new ATOM 0 HH2 TRP 1 67 -15.698 -15.704 -17.699 1.00 0.00 H new ATOM 939 N ASN 1 68 -7.435 -17.011 -15.158 1.00 0.00 N ATOM 940 CA ASN 1 68 -6.060 -16.610 -14.901 1.00 0.00 C ATOM 941 C ASN 1 68 -5.940 -16.056 -13.487 1.00 0.00 C ATOM 942 O ASN 1 68 -4.907 -16.201 -12.833 1.00 0.00 O ATOM 943 CB ASN 1 68 -5.618 -15.555 -15.919 1.00 0.00 C ATOM 944 CG ASN 1 68 -6.254 -15.759 -17.283 1.00 0.00 C ATOM 945 OD1 ASN 1 68 -7.527 -15.393 -17.406 1.00 0.00 O flip ATOM 946 ND2 ASN 1 68 -5.609 -16.240 -18.215 1.00 0.00 N flip ATOM 0 H ASN 1 68 -8.071 -16.230 -15.320 1.00 0.00 H new ATOM 0 HA ASN 1 68 -5.412 -17.481 -14.998 1.00 0.00 H new ATOM 0 HB2 ASN 1 68 -5.877 -14.564 -15.546 1.00 0.00 H new ATOM 0 HB3 ASN 1 68 -4.533 -15.584 -16.020 1.00 0.00 H new ATOM 0 HD21 ASN 1 68 -4.634 -16.507 -18.076 1.00 0.00 H new ATOM 0 HD22 ASN 1 68 -6.049 -16.371 -19.126 1.00 0.00 H new ATOM 953 N ASP 1 69 -7.018 -15.430 -13.022 1.00 0.00 N ATOM 954 CA ASP 1 69 -7.062 -14.858 -11.684 1.00 0.00 C ATOM 955 C ASP 1 69 -6.019 -13.766 -11.506 1.00 0.00 C ATOM 956 O ASP 1 69 -4.933 -13.827 -12.082 1.00 0.00 O ATOM 957 CB ASP 1 69 -6.837 -15.947 -10.638 1.00 0.00 C ATOM 958 CG ASP 1 69 -8.109 -16.697 -10.296 1.00 0.00 C ATOM 959 OD1 ASP 1 69 -8.561 -17.510 -11.129 1.00 0.00 O ATOM 960 OD2 ASP 1 69 -8.655 -16.470 -9.196 1.00 0.00 O ATOM 0 H ASP 1 69 -7.877 -15.307 -13.558 1.00 0.00 H new ATOM 0 HA ASP 1 69 -8.049 -14.415 -11.550 1.00 0.00 H new ATOM 0 HB2 ASP 1 69 -6.092 -16.652 -11.007 1.00 0.00 H new ATOM 0 HB3 ASP 1 69 -6.430 -15.497 -9.732 1.00 0.00 H new ATOM 965 N ASP 1 70 -6.352 -12.778 -10.685 1.00 0.00 N ATOM 966 CA ASP 1 70 -5.439 -11.681 -10.407 1.00 0.00 C ATOM 967 C ASP 1 70 -4.620 -11.999 -9.169 1.00 0.00 C ATOM 968 O ASP 1 70 -5.176 -12.279 -8.107 1.00 0.00 O ATOM 969 CB ASP 1 70 -6.211 -10.378 -10.209 1.00 0.00 C ATOM 970 CG ASP 1 70 -5.312 -9.162 -10.261 1.00 0.00 C ATOM 971 OD1 ASP 1 70 -4.322 -9.129 -9.502 1.00 0.00 O ATOM 972 OD2 ASP 1 70 -5.595 -8.247 -11.061 1.00 0.00 O ATOM 0 H ASP 1 70 -7.248 -12.715 -10.201 1.00 0.00 H new ATOM 0 HA ASP 1 70 -4.769 -11.556 -11.258 1.00 0.00 H new ATOM 0 HB2 ASP 1 70 -6.978 -10.293 -10.979 1.00 0.00 H new ATOM 0 HB3 ASP 1 70 -6.725 -10.406 -9.248 1.00 0.00 H new ATOM 977 N TYR 1 71 -3.299 -11.990 -9.307 1.00 0.00 N ATOM 978 CA TYR 1 71 -2.437 -12.323 -8.184 1.00 0.00 C ATOM 979 C TYR 1 71 -1.285 -11.359 -7.997 1.00 0.00 C ATOM 980 O TYR 1 71 -0.761 -10.787 -8.952 1.00 0.00 O ATOM 981 CB TYR 1 71 -1.887 -13.724 -8.366 1.00 0.00 C ATOM 982 CG TYR 1 71 -2.876 -14.777 -7.974 1.00 0.00 C ATOM 983 CD1 TYR 1 71 -3.130 -15.028 -6.643 1.00 0.00 C ATOM 984 CD2 TYR 1 71 -3.560 -15.508 -8.929 1.00 0.00 C ATOM 985 CE1 TYR 1 71 -4.040 -15.982 -6.258 1.00 0.00 C ATOM 986 CE2 TYR 1 71 -4.477 -16.467 -8.562 1.00 0.00 C ATOM 987 CZ TYR 1 71 -4.717 -16.704 -7.222 1.00 0.00 C ATOM 988 OH TYR 1 71 -5.631 -17.662 -6.847 1.00 0.00 O ATOM 0 H TYR 1 71 -2.809 -11.759 -10.172 1.00 0.00 H new ATOM 0 HA TYR 1 71 -3.055 -12.255 -7.289 1.00 0.00 H new ATOM 0 HB2 TYR 1 71 -1.601 -13.867 -9.408 1.00 0.00 H new ATOM 0 HB3 TYR 1 71 -0.982 -13.837 -7.768 1.00 0.00 H new ATOM 0 HD1 TYR 1 71 -2.603 -14.464 -5.888 1.00 0.00 H new ATOM 0 HD2 TYR 1 71 -3.372 -15.324 -9.976 1.00 0.00 H new ATOM 0 HE1 TYR 1 71 -4.225 -16.166 -5.210 1.00 0.00 H new ATOM 0 HE2 TYR 1 71 -5.005 -17.031 -9.317 1.00 0.00 H new ATOM 0 HH TYR 1 71 -6.018 -18.076 -7.647 1.00 0.00 H new ATOM 998 N CYS 1 72 -0.891 -11.209 -6.739 1.00 0.00 N ATOM 999 CA CYS 1 72 0.212 -10.341 -6.378 1.00 0.00 C ATOM 1000 C CYS 1 72 1.534 -10.935 -6.842 1.00 0.00 C ATOM 1001 O CYS 1 72 1.618 -12.126 -7.143 1.00 0.00 O ATOM 1002 CB CYS 1 72 0.243 -10.132 -4.867 1.00 0.00 C ATOM 1003 SG CYS 1 72 1.087 -8.606 -4.361 1.00 0.00 S ATOM 0 H CYS 1 72 -1.326 -11.684 -5.948 1.00 0.00 H new ATOM 0 HA CYS 1 72 0.068 -9.379 -6.870 1.00 0.00 H new ATOM 0 HB2 CYS 1 72 -0.780 -10.114 -4.490 1.00 0.00 H new ATOM 0 HB3 CYS 1 72 0.739 -10.983 -4.401 1.00 0.00 H new ATOM 1008 N THR 1 73 2.563 -10.101 -6.897 1.00 0.00 N ATOM 1009 CA THR 1 73 3.882 -10.548 -7.324 1.00 0.00 C ATOM 1010 C THR 1 73 4.940 -10.254 -6.259 1.00 0.00 C ATOM 1011 O THR 1 73 6.119 -10.552 -6.447 1.00 0.00 O ATOM 1012 CB THR 1 73 4.266 -9.875 -8.644 1.00 0.00 C ATOM 1013 OG1 THR 1 73 4.816 -8.590 -8.412 1.00 0.00 O ATOM 1014 CG2 THR 1 73 3.098 -9.710 -9.591 1.00 0.00 C ATOM 0 H THR 1 73 2.510 -9.112 -6.652 1.00 0.00 H new ATOM 0 HA THR 1 73 3.839 -11.627 -7.470 1.00 0.00 H new ATOM 0 HB THR 1 73 4.997 -10.539 -9.105 1.00 0.00 H new ATOM 0 HG1 THR 1 73 5.056 -8.178 -9.268 1.00 0.00 H new ATOM 0 HG21 THR 1 73 3.438 -9.227 -10.507 1.00 0.00 H new ATOM 0 HG22 THR 1 73 2.682 -10.689 -9.830 1.00 0.00 H new ATOM 0 HG23 THR 1 73 2.331 -9.095 -9.119 1.00 0.00 H new ATOM 1022 N GLY 1 74 4.513 -9.669 -5.141 1.00 0.00 N ATOM 1023 CA GLY 1 74 5.439 -9.349 -4.071 1.00 0.00 C ATOM 1024 C GLY 1 74 6.551 -8.422 -4.521 1.00 0.00 C ATOM 1025 O GLY 1 74 7.642 -8.430 -3.950 1.00 0.00 O ATOM 0 H GLY 1 74 3.543 -9.412 -4.959 1.00 0.00 H new ATOM 0 HA2 GLY 1 74 4.893 -8.884 -3.250 1.00 0.00 H new ATOM 0 HA3 GLY 1 74 5.873 -10.271 -3.684 1.00 0.00 H new ATOM 1029 N LYS 1 75 6.278 -7.623 -5.548 1.00 0.00 N ATOM 1030 CA LYS 1 75 7.271 -6.690 -6.070 1.00 0.00 C ATOM 1031 C LYS 1 75 6.646 -5.338 -6.416 1.00 0.00 C ATOM 1032 O LYS 1 75 7.284 -4.502 -7.055 1.00 0.00 O ATOM 1033 CB LYS 1 75 7.949 -7.279 -7.307 1.00 0.00 C ATOM 1034 CG LYS 1 75 8.366 -8.731 -7.140 1.00 0.00 C ATOM 1035 CD LYS 1 75 9.722 -9.000 -7.773 1.00 0.00 C ATOM 1036 CE LYS 1 75 9.661 -8.888 -9.288 1.00 0.00 C ATOM 1037 NZ LYS 1 75 9.540 -7.473 -9.736 1.00 0.00 N ATOM 0 H LYS 1 75 5.381 -7.603 -6.034 1.00 0.00 H new ATOM 0 HA LYS 1 75 8.015 -6.528 -5.290 1.00 0.00 H new ATOM 0 HB2 LYS 1 75 7.269 -7.200 -8.155 1.00 0.00 H new ATOM 0 HB3 LYS 1 75 8.829 -6.682 -7.547 1.00 0.00 H new ATOM 0 HG2 LYS 1 75 8.403 -8.980 -6.079 1.00 0.00 H new ATOM 0 HG3 LYS 1 75 7.617 -9.380 -7.594 1.00 0.00 H new ATOM 0 HD2 LYS 1 75 10.453 -8.292 -7.384 1.00 0.00 H new ATOM 0 HD3 LYS 1 75 10.064 -9.997 -7.494 1.00 0.00 H new ATOM 0 HE2 LYS 1 75 10.558 -9.330 -9.721 1.00 0.00 H new ATOM 0 HE3 LYS 1 75 8.812 -9.461 -9.660 1.00 0.00 H new ATOM 0 HZ1 LYS 1 75 9.946 -7.374 -10.688 1.00 0.00 H new ATOM 0 HZ2 LYS 1 75 8.537 -7.200 -9.758 1.00 0.00 H new ATOM 0 HZ3 LYS 1 75 10.053 -6.855 -9.075 1.00 0.00 H new ATOM 1051 N SER 1 76 5.402 -5.123 -5.994 1.00 0.00 N ATOM 1052 CA SER 1 76 4.716 -3.865 -6.271 1.00 0.00 C ATOM 1053 C SER 1 76 3.367 -3.802 -5.561 1.00 0.00 C ATOM 1054 O SER 1 76 2.879 -4.804 -5.041 1.00 0.00 O ATOM 1055 CB SER 1 76 4.519 -3.691 -7.778 1.00 0.00 C ATOM 1056 OG SER 1 76 4.445 -4.947 -8.431 1.00 0.00 O ATOM 0 H SER 1 76 4.852 -5.799 -5.463 1.00 0.00 H new ATOM 0 HA SER 1 76 5.339 -3.054 -5.893 1.00 0.00 H new ATOM 0 HB2 SER 1 76 3.606 -3.126 -7.966 1.00 0.00 H new ATOM 0 HB3 SER 1 76 5.344 -3.111 -8.191 1.00 0.00 H new ATOM 0 HG SER 1 76 4.317 -4.809 -9.393 1.00 0.00 H new ATOM 1062 N SER 1 77 2.768 -2.613 -5.551 1.00 0.00 N ATOM 1063 CA SER 1 77 1.470 -2.407 -4.914 1.00 0.00 C ATOM 1064 C SER 1 77 0.327 -2.657 -5.896 1.00 0.00 C ATOM 1065 O SER 1 77 -0.829 -2.349 -5.605 1.00 0.00 O ATOM 1066 CB SER 1 77 1.374 -0.986 -4.352 1.00 0.00 C ATOM 1067 OG SER 1 77 0.961 -0.068 -5.349 1.00 0.00 O ATOM 0 H SER 1 77 3.163 -1.775 -5.978 1.00 0.00 H new ATOM 0 HA SER 1 77 1.381 -3.123 -4.097 1.00 0.00 H new ATOM 0 HB2 SER 1 77 0.668 -0.967 -3.522 1.00 0.00 H new ATOM 0 HB3 SER 1 77 2.342 -0.683 -3.954 1.00 0.00 H new ATOM 0 HG SER 1 77 0.906 0.831 -4.963 1.00 0.00 H new ATOM 1073 N ASP 1 78 0.654 -3.221 -7.055 1.00 0.00 N ATOM 1074 CA ASP 1 78 -0.350 -3.513 -8.070 1.00 0.00 C ATOM 1075 C ASP 1 78 -0.504 -5.019 -8.258 1.00 0.00 C ATOM 1076 O ASP 1 78 0.480 -5.758 -8.279 1.00 0.00 O ATOM 1077 CB ASP 1 78 0.028 -2.856 -9.398 1.00 0.00 C ATOM 1078 CG ASP 1 78 -0.278 -1.371 -9.417 1.00 0.00 C ATOM 1079 OD1 ASP 1 78 0.499 -0.597 -8.820 1.00 0.00 O ATOM 1080 OD2 ASP 1 78 -1.296 -0.983 -10.028 1.00 0.00 O ATOM 0 H ASP 1 78 1.605 -3.484 -7.313 1.00 0.00 H new ATOM 0 HA ASP 1 78 -1.303 -3.105 -7.733 1.00 0.00 H new ATOM 0 HB2 ASP 1 78 1.091 -3.007 -9.585 1.00 0.00 H new ATOM 0 HB3 ASP 1 78 -0.511 -3.346 -10.209 1.00 0.00 H new ATOM 1085 N CYS 1 79 -1.747 -5.466 -8.389 1.00 0.00 N ATOM 1086 CA CYS 1 79 -2.041 -6.882 -8.571 1.00 0.00 C ATOM 1087 C CYS 1 79 -2.583 -7.148 -9.978 1.00 0.00 C ATOM 1088 O CYS 1 79 -3.730 -6.821 -10.278 1.00 0.00 O ATOM 1089 CB CYS 1 79 -3.054 -7.339 -7.520 1.00 0.00 C ATOM 1090 SG CYS 1 79 -2.539 -8.825 -6.604 1.00 0.00 S ATOM 0 H CYS 1 79 -2.571 -4.865 -8.372 1.00 0.00 H new ATOM 0 HA CYS 1 79 -1.117 -7.448 -8.450 1.00 0.00 H new ATOM 0 HB2 CYS 1 79 -3.221 -6.527 -6.813 1.00 0.00 H new ATOM 0 HB3 CYS 1 79 -4.008 -7.537 -8.009 1.00 0.00 H new ATOM 1095 N PRO 1 80 -1.761 -7.742 -10.866 1.00 0.00 N ATOM 1096 CA PRO 1 80 -2.168 -8.041 -12.247 1.00 0.00 C ATOM 1097 C PRO 1 80 -3.207 -9.159 -12.331 1.00 0.00 C ATOM 1098 O PRO 1 80 -3.130 -10.147 -11.602 1.00 0.00 O ATOM 1099 CB PRO 1 80 -0.861 -8.479 -12.913 1.00 0.00 C ATOM 1100 CG PRO 1 80 -0.025 -8.999 -11.797 1.00 0.00 C ATOM 1101 CD PRO 1 80 -0.371 -8.160 -10.599 1.00 0.00 C ATOM 0 HA PRO 1 80 -2.644 -7.182 -12.721 1.00 0.00 H new ATOM 0 HB2 PRO 1 80 -1.038 -9.247 -13.666 1.00 0.00 H new ATOM 0 HB3 PRO 1 80 -0.374 -7.644 -13.417 1.00 0.00 H new ATOM 0 HG2 PRO 1 80 -0.234 -10.052 -11.610 1.00 0.00 H new ATOM 0 HG3 PRO 1 80 1.036 -8.922 -12.035 1.00 0.00 H new ATOM 0 HD2 PRO 1 80 -0.293 -8.730 -9.673 1.00 0.00 H new ATOM 0 HD3 PRO 1 80 0.295 -7.303 -10.503 1.00 0.00 H new ATOM 1109 N TRP 1 81 -4.175 -8.993 -13.232 1.00 0.00 N ATOM 1110 CA TRP 1 81 -5.235 -9.990 -13.423 1.00 0.00 C ATOM 1111 C TRP 1 81 -4.691 -11.267 -14.045 1.00 0.00 C ATOM 1112 O TRP 1 81 -5.340 -12.311 -14.008 1.00 0.00 O ATOM 1113 CB TRP 1 81 -6.357 -9.465 -14.330 1.00 0.00 C ATOM 1114 CG TRP 1 81 -6.365 -7.984 -14.538 1.00 0.00 C ATOM 1115 CD1 TRP 1 81 -5.658 -7.274 -15.466 1.00 0.00 C ATOM 1116 CD2 TRP 1 81 -7.137 -7.038 -13.809 1.00 0.00 C ATOM 1117 NE1 TRP 1 81 -5.946 -5.935 -15.349 1.00 0.00 N ATOM 1118 CE2 TRP 1 81 -6.854 -5.768 -14.336 1.00 0.00 C ATOM 1119 CE3 TRP 1 81 -8.040 -7.150 -12.758 1.00 0.00 C ATOM 1120 CZ2 TRP 1 81 -7.449 -4.612 -13.844 1.00 0.00 C ATOM 1121 CZ3 TRP 1 81 -8.634 -6.004 -12.266 1.00 0.00 C ATOM 1122 CH2 TRP 1 81 -8.338 -4.747 -12.811 1.00 0.00 C ATOM 0 H TRP 1 81 -4.249 -8.179 -13.842 1.00 0.00 H new ATOM 0 HA TRP 1 81 -5.634 -10.197 -12.430 1.00 0.00 H new ATOM 0 HB2 TRP 1 81 -6.275 -9.952 -15.302 1.00 0.00 H new ATOM 0 HB3 TRP 1 81 -7.316 -9.762 -13.904 1.00 0.00 H new ATOM 0 HD1 TRP 1 81 -4.974 -7.701 -16.185 1.00 0.00 H new ATOM 0 HE1 TRP 1 81 -5.550 -5.189 -15.921 1.00 0.00 H new ATOM 0 HE3 TRP 1 81 -8.273 -8.116 -12.334 1.00 0.00 H new ATOM 0 HZ2 TRP 1 81 -7.219 -3.643 -14.261 1.00 0.00 H new ATOM 0 HZ3 TRP 1 81 -9.337 -6.078 -11.449 1.00 0.00 H new ATOM 0 HH2 TRP 1 81 -8.820 -3.868 -12.409 1.00 0.00 H new ATOM 1133 N ASN 1 82 -3.518 -11.162 -14.648 1.00 0.00 N ATOM 1134 CA ASN 1 82 -2.894 -12.294 -15.324 1.00 0.00 C ATOM 1135 C ASN 1 82 -3.604 -12.556 -16.649 1.00 0.00 C ATOM 1136 O ASN 1 82 -3.641 -13.685 -17.137 1.00 0.00 O ATOM 1137 CB ASN 1 82 -2.939 -13.549 -14.447 1.00 0.00 C ATOM 1138 CG ASN 1 82 -2.428 -13.293 -13.043 1.00 0.00 C ATOM 1139 OD1 ASN 1 82 -2.123 -12.157 -12.678 1.00 0.00 O ATOM 1140 ND2 ASN 1 82 -2.330 -14.350 -12.246 1.00 0.00 N ATOM 0 H ASN 1 82 -2.974 -10.300 -14.684 1.00 0.00 H new ATOM 0 HA ASN 1 82 -1.849 -12.050 -15.514 1.00 0.00 H new ATOM 0 HB2 ASN 1 82 -3.964 -13.916 -14.396 1.00 0.00 H new ATOM 0 HB3 ASN 1 82 -2.342 -14.334 -14.910 1.00 0.00 H new ATOM 0 HD21 ASN 1 82 -1.991 -14.239 -11.290 1.00 0.00 H new ATOM 0 HD22 ASN 1 82 -2.594 -15.274 -12.589 1.00 0.00 H new ATOM 1147 N HIS 1 83 -4.176 -11.495 -17.217 1.00 0.00 N ATOM 1148 CA HIS 1 83 -4.902 -11.588 -18.477 1.00 0.00 C ATOM 1149 C HIS 1 83 -4.062 -11.056 -19.634 1.00 0.00 C ATOM 1150 O HIS 1 83 -3.155 -10.236 -19.378 1.00 0.00 O ATOM 1151 CB HIS 1 83 -6.215 -10.807 -18.376 1.00 0.00 C ATOM 1152 CG HIS 1 83 -7.087 -11.275 -17.255 1.00 0.00 C ATOM 1153 ND1 HIS 1 83 -7.159 -12.478 -16.640 1.00 0.00 N flip ATOM 1154 CD2 HIS 1 83 -8.008 -10.468 -16.624 1.00 0.00 C flip ATOM 1155 CE1 HIS 1 83 -8.110 -12.377 -15.657 1.00 0.00 C flip ATOM 1156 NE2 HIS 1 83 -8.606 -11.155 -15.665 1.00 0.00 N flip ATOM 1157 OXT HIS 1 83 -4.317 -11.464 -20.786 1.00 0.00 O ATOM 0 H HIS 1 83 -4.148 -10.556 -16.819 1.00 0.00 H new ATOM 0 HA HIS 1 83 -5.120 -12.638 -18.673 1.00 0.00 H new ATOM 0 HB2 HIS 1 83 -5.993 -9.749 -18.239 1.00 0.00 H new ATOM 0 HB3 HIS 1 83 -6.760 -10.899 -19.316 1.00 0.00 H new ATOM 0 HD2 HIS 1 83 -8.210 -9.437 -16.873 1.00 0.00 H new ATOM 0 HE1 HIS 1 83 -8.405 -13.170 -14.985 1.00 0.00 H new ATOM 0 HE2 HIS 1 83 -9.328 -10.800 -15.038 1.00 0.00 H new