USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= -0.0415 (180deg=-0.126) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0107) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -2.05! X(o=-2!,f=-2.3) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0.47) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 141:sc= -2 (180deg=-5.99!) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.368) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.122 10.196 6.019 1.00 0.00 N ATOM 84 CA ASN A 7 2.942 9.349 7.189 1.00 0.00 C ATOM 85 C ASN A 7 1.833 8.331 6.947 1.00 0.00 C ATOM 86 O ASN A 7 2.001 7.140 7.209 1.00 0.00 O ATOM 87 CB ASN A 7 2.614 10.198 8.419 1.00 0.00 C ATOM 88 CG ASN A 7 3.819 10.942 8.944 1.00 0.00 C ATOM 89 OD1 ASN A 7 4.498 10.482 9.862 1.00 0.00 O ATOM 90 ND2 ASN A 7 4.095 12.109 8.363 1.00 0.00 N ATOM 0 HA ASN A 7 3.874 8.814 7.370 1.00 0.00 H new ATOM 0 HB2 ASN A 7 1.831 10.913 8.165 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.216 9.556 9.205 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.896 12.658 8.676 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.506 12.453 7.605 1.00 0.00 H new ATOM 97 N SER A 8 0.702 8.807 6.437 1.00 0.00 N ATOM 98 CA SER A 8 -0.432 7.937 6.153 1.00 0.00 C ATOM 99 C SER A 8 -0.124 7.030 4.967 1.00 0.00 C ATOM 100 O SER A 8 -0.599 5.896 4.896 1.00 0.00 O ATOM 101 CB SER A 8 -1.683 8.767 5.865 1.00 0.00 C ATOM 102 OG SER A 8 -2.834 8.175 6.442 1.00 0.00 O ATOM 0 H SER A 8 0.547 9.790 6.212 1.00 0.00 H new ATOM 0 HA SER A 8 -0.616 7.317 7.030 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.553 9.775 6.259 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.820 8.861 4.788 1.00 0.00 H new ATOM 0 HG SER A 8 -3.620 8.727 6.244 1.00 0.00 H new ATOM 108 N LEU A 9 0.678 7.539 4.037 1.00 0.00 N ATOM 109 CA LEU A 9 1.056 6.781 2.853 1.00 0.00 C ATOM 110 C LEU A 9 1.913 5.574 3.231 1.00 0.00 C ATOM 111 O LEU A 9 1.706 4.466 2.734 1.00 0.00 O ATOM 112 CB LEU A 9 1.835 7.678 1.887 1.00 0.00 C ATOM 113 CG LEU A 9 2.057 7.102 0.486 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.621 8.167 -0.435 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.985 5.898 0.535 1.00 0.00 C ATOM 0 H LEU A 9 1.079 8.476 4.082 1.00 0.00 H new ATOM 0 HA LEU A 9 0.146 6.425 2.370 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.305 8.626 1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.807 7.899 2.328 1.00 0.00 H new ATOM 0 HG LEU A 9 1.095 6.772 0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.774 7.745 -1.428 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.921 9.000 -0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.573 8.522 -0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.127 5.507 -0.472 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.949 6.198 0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.545 5.125 1.166 1.00 0.00 H new ATOM 127 N ALA A 10 2.884 5.807 4.109 1.00 0.00 N ATOM 128 CA ALA A 10 3.791 4.755 4.554 1.00 0.00 C ATOM 129 C ALA A 10 3.065 3.673 5.346 1.00 0.00 C ATOM 130 O ALA A 10 3.567 2.560 5.482 1.00 0.00 O ATOM 131 CB ALA A 10 4.916 5.351 5.387 1.00 0.00 C ATOM 0 H ALA A 10 3.063 6.720 4.528 1.00 0.00 H new ATOM 0 HA ALA A 10 4.210 4.284 3.665 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.587 4.557 5.714 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.472 6.071 4.786 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.497 5.853 6.259 1.00 0.00 H new ATOM 137 N GLN A 11 1.888 4.001 5.867 1.00 0.00 N ATOM 138 CA GLN A 11 1.106 3.052 6.644 1.00 0.00 C ATOM 139 C GLN A 11 0.343 2.105 5.733 1.00 0.00 C ATOM 140 O GLN A 11 0.280 0.905 5.990 1.00 0.00 O ATOM 141 CB GLN A 11 0.144 3.795 7.568 1.00 0.00 C ATOM 142 CG GLN A 11 -0.865 2.883 8.226 1.00 0.00 C ATOM 143 CD GLN A 11 -1.898 3.637 9.040 1.00 0.00 C ATOM 144 OE1 GLN A 11 -2.301 4.743 8.681 1.00 0.00 O ATOM 145 NE2 GLN A 11 -2.329 3.039 10.140 1.00 0.00 N ATOM 0 H GLN A 11 1.456 4.919 5.764 1.00 0.00 H new ATOM 0 HA GLN A 11 1.790 2.459 7.252 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.716 4.312 8.339 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.383 4.559 6.996 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.371 2.296 7.459 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.343 2.179 8.874 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.966 2.121 10.397 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.024 3.496 10.730 1.00 0.00 H new ATOM 154 N ALA A 12 -0.230 2.639 4.663 1.00 0.00 N ATOM 155 CA ALA A 12 -0.971 1.815 3.721 1.00 0.00 C ATOM 156 C ALA A 12 -0.135 0.613 3.314 1.00 0.00 C ATOM 157 O ALA A 12 -0.643 -0.496 3.169 1.00 0.00 O ATOM 158 CB ALA A 12 -1.351 2.625 2.501 1.00 0.00 C ATOM 0 H ALA A 12 -0.196 3.631 4.428 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.884 1.464 4.203 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.905 1.996 1.805 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.973 3.467 2.803 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.449 2.996 2.015 1.00 0.00 H new ATOM 164 N LYS A 13 1.162 0.852 3.153 1.00 0.00 N ATOM 165 CA LYS A 13 2.102 -0.201 2.785 1.00 0.00 C ATOM 166 C LYS A 13 2.612 -0.906 4.032 1.00 0.00 C ATOM 167 O LYS A 13 2.489 -2.123 4.156 1.00 0.00 O ATOM 168 CB LYS A 13 3.278 0.362 1.991 1.00 0.00 C ATOM 169 CG LYS A 13 3.583 1.814 2.292 1.00 0.00 C ATOM 170 CD LYS A 13 5.009 2.168 1.905 1.00 0.00 C ATOM 171 CE LYS A 13 5.124 3.614 1.454 1.00 0.00 C ATOM 172 NZ LYS A 13 6.293 4.299 2.072 1.00 0.00 N ATOM 0 H LYS A 13 1.588 1.771 3.272 1.00 0.00 H new ATOM 0 HA LYS A 13 1.575 -0.917 2.154 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.165 -0.236 2.201 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.068 0.258 0.927 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.887 2.454 1.750 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.433 2.007 3.354 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.670 1.998 2.755 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.343 1.509 1.104 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.215 3.649 0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.211 4.149 1.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.232 5.321 1.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.293 4.129 3.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.172 3.926 1.660 1.00 0.00 H new ATOM 186 N GLU A 14 3.168 -0.132 4.967 1.00 0.00 N ATOM 187 CA GLU A 14 3.670 -0.691 6.217 1.00 0.00 C ATOM 188 C GLU A 14 2.631 -1.638 6.794 1.00 0.00 C ATOM 189 O GLU A 14 2.954 -2.680 7.365 1.00 0.00 O ATOM 190 CB GLU A 14 3.978 0.423 7.222 1.00 0.00 C ATOM 191 CG GLU A 14 5.420 0.909 7.176 1.00 0.00 C ATOM 192 CD GLU A 14 5.901 1.192 5.765 1.00 0.00 C ATOM 193 OE1 GLU A 14 5.941 0.247 4.950 1.00 0.00 O ATOM 194 OE2 GLU A 14 6.239 2.360 5.476 1.00 0.00 O ATOM 0 H GLU A 14 3.280 0.878 4.880 1.00 0.00 H new ATOM 0 HA GLU A 14 4.593 -1.235 6.017 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.314 1.266 7.031 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.757 0.064 8.227 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.512 1.815 7.775 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.066 0.159 7.631 1.00 0.00 H new ATOM 201 N ALA A 15 1.371 -1.264 6.609 1.00 0.00 N ATOM 202 CA ALA A 15 0.255 -2.073 7.080 1.00 0.00 C ATOM 203 C ALA A 15 -0.092 -3.159 6.061 1.00 0.00 C ATOM 204 O ALA A 15 -0.263 -4.327 6.416 1.00 0.00 O ATOM 205 CB ALA A 15 -0.956 -1.194 7.355 1.00 0.00 C ATOM 0 H ALA A 15 1.097 -0.404 6.135 1.00 0.00 H new ATOM 0 HA ALA A 15 0.550 -2.559 8.010 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.782 -1.812 7.706 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.705 -0.457 8.117 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.250 -0.682 6.438 1.00 0.00 H new ATOM 211 N ALA A 16 -0.190 -2.765 4.793 1.00 0.00 N ATOM 212 CA ALA A 16 -0.512 -3.705 3.723 1.00 0.00 C ATOM 213 C ALA A 16 0.495 -4.847 3.671 1.00 0.00 C ATOM 214 O ALA A 16 0.163 -5.960 3.263 1.00 0.00 O ATOM 215 CB ALA A 16 -0.566 -2.993 2.378 1.00 0.00 C ATOM 0 H ALA A 16 -0.051 -1.803 4.482 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.495 -4.125 3.937 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.807 -3.712 1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.332 -2.218 2.407 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.402 -2.539 2.168 1.00 0.00 H new ATOM 221 N ILE A 17 1.725 -4.569 4.089 1.00 0.00 N ATOM 222 CA ILE A 17 2.771 -5.581 4.088 1.00 0.00 C ATOM 223 C ILE A 17 2.660 -6.470 5.321 1.00 0.00 C ATOM 224 O ILE A 17 3.032 -7.643 5.288 1.00 0.00 O ATOM 225 CB ILE A 17 4.178 -4.952 4.016 1.00 0.00 C ATOM 226 CG1 ILE A 17 4.488 -4.158 5.287 1.00 0.00 C ATOM 227 CG2 ILE A 17 4.285 -4.060 2.786 1.00 0.00 C ATOM 228 CD1 ILE A 17 5.838 -3.473 5.256 1.00 0.00 C ATOM 0 H ILE A 17 2.020 -3.655 4.431 1.00 0.00 H new ATOM 0 HA ILE A 17 2.630 -6.189 3.195 1.00 0.00 H new ATOM 0 HB ILE A 17 4.913 -5.753 3.936 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.712 -3.407 5.436 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.450 -4.830 6.144 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.281 -3.619 2.742 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.111 -4.655 1.889 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.540 -3.267 2.846 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.991 -2.929 6.188 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.623 -4.220 5.139 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.873 -2.776 4.419 1.00 0.00 H new ATOM 240 N LYS A 18 2.121 -5.911 6.405 1.00 0.00 N ATOM 241 CA LYS A 18 1.937 -6.668 7.638 1.00 0.00 C ATOM 242 C LYS A 18 1.145 -7.937 7.354 1.00 0.00 C ATOM 243 O LYS A 18 1.330 -8.963 8.010 1.00 0.00 O ATOM 244 CB LYS A 18 1.217 -5.815 8.685 1.00 0.00 C ATOM 245 CG LYS A 18 1.762 -5.991 10.092 1.00 0.00 C ATOM 246 CD LYS A 18 3.077 -5.251 10.277 1.00 0.00 C ATOM 247 CE LYS A 18 2.852 -3.835 10.782 1.00 0.00 C ATOM 248 NZ LYS A 18 2.533 -3.807 12.236 1.00 0.00 N ATOM 0 H LYS A 18 1.807 -4.942 6.452 1.00 0.00 H new ATOM 0 HA LYS A 18 2.916 -6.943 8.032 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.296 -4.765 8.403 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.157 -6.068 8.681 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.032 -5.625 10.814 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.908 -7.052 10.297 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.706 -5.795 10.982 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.615 -5.220 9.329 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.744 -3.237 10.595 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.037 -3.376 10.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.961 -2.965 12.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.999 -4.662 12.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.416 -3.774 12.785 1.00 0.00 H new ATOM 262 N GLU A 19 0.276 -7.864 6.352 1.00 0.00 N ATOM 263 CA GLU A 19 -0.525 -9.013 5.953 1.00 0.00 C ATOM 264 C GLU A 19 0.263 -9.867 4.973 1.00 0.00 C ATOM 265 O GLU A 19 0.136 -11.091 4.951 1.00 0.00 O ATOM 266 CB GLU A 19 -1.842 -8.558 5.317 1.00 0.00 C ATOM 267 CG GLU A 19 -3.077 -9.103 6.017 1.00 0.00 C ATOM 268 CD GLU A 19 -4.041 -8.010 6.436 1.00 0.00 C ATOM 269 OE1 GLU A 19 -3.727 -7.279 7.398 1.00 0.00 O ATOM 270 OE2 GLU A 19 -5.109 -7.885 5.800 1.00 0.00 O ATOM 0 H GLU A 19 0.109 -7.021 5.802 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.760 -9.604 6.838 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.882 -7.469 5.324 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.859 -8.871 4.273 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.589 -9.799 5.352 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.771 -9.669 6.897 1.00 0.00 H new ATOM 277 N LEU A 20 1.088 -9.204 4.174 1.00 0.00 N ATOM 278 CA LEU A 20 1.918 -9.884 3.197 1.00 0.00 C ATOM 279 C LEU A 20 2.984 -10.718 3.897 1.00 0.00 C ATOM 280 O LEU A 20 3.406 -11.759 3.393 1.00 0.00 O ATOM 281 CB LEU A 20 2.578 -8.862 2.275 1.00 0.00 C ATOM 282 CG LEU A 20 2.953 -9.393 0.892 1.00 0.00 C ATOM 283 CD1 LEU A 20 2.209 -8.628 -0.193 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.452 -9.302 0.680 1.00 0.00 C ATOM 0 H LEU A 20 1.198 -8.190 4.186 1.00 0.00 H new ATOM 0 HA LEU A 20 1.289 -10.547 2.603 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.903 -8.015 2.152 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.478 -8.484 2.760 1.00 0.00 H new ATOM 0 HG LEU A 20 2.660 -10.441 0.832 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.488 -9.020 -1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.135 -8.744 -0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.470 -7.571 -0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.703 -9.684 -0.309 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.768 -8.262 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.963 -9.895 1.438 1.00 0.00 H new ATOM 296 N LYS A 21 3.411 -10.253 5.067 1.00 0.00 N ATOM 297 CA LYS A 21 4.424 -10.956 5.842 1.00 0.00 C ATOM 298 C LYS A 21 3.777 -12.009 6.736 1.00 0.00 C ATOM 299 O LYS A 21 4.353 -13.071 6.971 1.00 0.00 O ATOM 300 CB LYS A 21 5.236 -9.972 6.687 1.00 0.00 C ATOM 301 CG LYS A 21 4.423 -9.269 7.759 1.00 0.00 C ATOM 302 CD LYS A 21 4.534 -9.980 9.098 1.00 0.00 C ATOM 303 CE LYS A 21 3.692 -9.298 10.164 1.00 0.00 C ATOM 304 NZ LYS A 21 4.403 -9.222 11.470 1.00 0.00 N ATOM 0 H LYS A 21 3.071 -9.393 5.498 1.00 0.00 H new ATOM 0 HA LYS A 21 5.099 -11.455 5.147 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.059 -10.507 7.161 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.679 -9.223 6.030 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.768 -8.240 7.862 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.377 -9.226 7.454 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.214 -11.016 8.988 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.577 -10.000 9.415 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.433 -8.292 9.833 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.757 -9.843 10.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.795 -8.750 12.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.628 -10.183 11.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.283 -8.680 11.355 1.00 0.00 H new ATOM 318 N GLN A 22 2.574 -11.716 7.224 1.00 0.00 N ATOM 319 CA GLN A 22 1.859 -12.657 8.079 1.00 0.00 C ATOM 320 C GLN A 22 1.297 -13.807 7.246 1.00 0.00 C ATOM 321 O GLN A 22 1.137 -14.925 7.737 1.00 0.00 O ATOM 322 CB GLN A 22 0.737 -11.945 8.847 1.00 0.00 C ATOM 323 CG GLN A 22 -0.576 -11.845 8.085 1.00 0.00 C ATOM 324 CD GLN A 22 -1.585 -10.948 8.776 1.00 0.00 C ATOM 325 OE1 GLN A 22 -2.728 -11.344 9.005 1.00 0.00 O ATOM 326 NE2 GLN A 22 -1.168 -9.733 9.111 1.00 0.00 N ATOM 0 H GLN A 22 2.078 -10.843 7.044 1.00 0.00 H new ATOM 0 HA GLN A 22 2.560 -13.067 8.806 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.561 -12.474 9.784 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.071 -10.940 9.106 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.382 -11.463 7.083 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.001 -12.842 7.969 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.212 -9.446 8.902 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.804 -9.086 9.577 1.00 0.00 H new ATOM 335 N TYR A 23 1.005 -13.520 5.981 1.00 0.00 N ATOM 336 CA TYR A 23 0.466 -14.520 5.068 1.00 0.00 C ATOM 337 C TYR A 23 1.570 -15.442 4.569 1.00 0.00 C ATOM 338 O TYR A 23 1.378 -16.652 4.448 1.00 0.00 O ATOM 339 CB TYR A 23 -0.200 -13.840 3.873 1.00 0.00 C ATOM 340 CG TYR A 23 -1.657 -13.521 4.089 1.00 0.00 C ATOM 341 CD1 TYR A 23 -2.536 -14.483 4.563 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.152 -12.256 3.813 1.00 0.00 C ATOM 343 CE1 TYR A 23 -3.872 -14.192 4.757 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.484 -11.955 4.004 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.342 -12.926 4.476 1.00 0.00 C ATOM 346 OH TYR A 23 -5.672 -12.631 4.668 1.00 0.00 O ATOM 0 H TYR A 23 1.134 -12.598 5.564 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.273 -15.110 5.610 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.335 -12.917 3.647 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.105 -14.485 3.000 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.170 -15.475 4.784 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.483 -11.493 3.442 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.545 -14.951 5.127 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.853 -10.964 3.785 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.838 -11.697 4.424 1.00 0.00 H new ATOM 356 N GLY A 24 2.722 -14.856 4.271 1.00 0.00 N ATOM 357 CA GLY A 24 3.841 -15.631 3.775 1.00 0.00 C ATOM 358 C GLY A 24 4.115 -15.384 2.303 1.00 0.00 C ATOM 359 O GLY A 24 5.039 -15.967 1.736 1.00 0.00 O ATOM 0 H GLY A 24 2.901 -13.856 4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.732 -15.386 4.353 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.641 -16.691 3.931 1.00 0.00 H new ATOM 363 N ILE A 25 3.309 -14.522 1.674 1.00 0.00 N ATOM 364 CA ILE A 25 3.485 -14.212 0.249 1.00 0.00 C ATOM 365 C ILE A 25 4.956 -13.917 -0.066 1.00 0.00 C ATOM 366 O ILE A 25 5.777 -13.787 0.842 1.00 0.00 O ATOM 367 CB ILE A 25 2.613 -13.017 -0.223 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.551 -12.638 0.817 1.00 0.00 C ATOM 369 CG2 ILE A 25 1.943 -13.353 -1.548 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.571 -11.591 0.328 1.00 0.00 C ATOM 0 H ILE A 25 2.536 -14.031 2.122 1.00 0.00 H new ATOM 0 HA ILE A 25 3.157 -15.098 -0.294 1.00 0.00 H new ATOM 0 HB ILE A 25 3.272 -12.159 -0.352 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.000 -13.533 1.105 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.048 -12.268 1.714 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.333 -12.509 -1.872 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.705 -13.559 -2.299 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.310 -14.231 -1.423 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.151 -11.372 1.115 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.111 -10.681 0.068 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.047 -11.966 -0.551 1.00 0.00 H new ATOM 382 N GLY A 26 5.289 -13.826 -1.354 1.00 0.00 N ATOM 383 CA GLY A 26 6.662 -13.566 -1.746 1.00 0.00 C ATOM 384 C GLY A 26 7.116 -12.157 -1.415 1.00 0.00 C ATOM 385 O GLY A 26 6.320 -11.219 -1.438 1.00 0.00 O ATOM 0 H GLY A 26 4.633 -13.928 -2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.318 -14.280 -1.247 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.766 -13.733 -2.818 1.00 0.00 H new ATOM 389 N ASP A 27 8.402 -12.012 -1.115 1.00 0.00 N ATOM 390 CA ASP A 27 8.969 -10.709 -0.786 1.00 0.00 C ATOM 391 C ASP A 27 8.801 -9.738 -1.951 1.00 0.00 C ATOM 392 O ASP A 27 8.810 -8.521 -1.767 1.00 0.00 O ATOM 393 CB ASP A 27 10.449 -10.847 -0.426 1.00 0.00 C ATOM 394 CG ASP A 27 10.660 -11.145 1.046 1.00 0.00 C ATOM 395 OD1 ASP A 27 10.291 -10.295 1.883 1.00 0.00 O ATOM 396 OD2 ASP A 27 11.196 -12.229 1.361 1.00 0.00 O ATOM 0 H ASP A 27 9.072 -12.781 -1.093 1.00 0.00 H new ATOM 0 HA ASP A 27 8.433 -10.312 0.076 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.893 -11.644 -1.023 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.971 -9.926 -0.686 1.00 0.00 H new ATOM 401 N TYR A 28 8.644 -10.286 -3.151 1.00 0.00 N ATOM 402 CA TYR A 28 8.464 -9.476 -4.352 1.00 0.00 C ATOM 403 C TYR A 28 7.416 -8.393 -4.135 1.00 0.00 C ATOM 404 O TYR A 28 7.588 -7.245 -4.535 1.00 0.00 O ATOM 405 CB TYR A 28 8.002 -10.357 -5.511 1.00 0.00 C ATOM 406 CG TYR A 28 8.493 -9.866 -6.848 1.00 0.00 C ATOM 407 CD1 TYR A 28 9.838 -9.606 -7.056 1.00 0.00 C ATOM 408 CD2 TYR A 28 7.610 -9.643 -7.894 1.00 0.00 C ATOM 409 CE1 TYR A 28 10.293 -9.142 -8.270 1.00 0.00 C ATOM 410 CE2 TYR A 28 8.055 -9.176 -9.113 1.00 0.00 C ATOM 411 CZ TYR A 28 9.399 -8.927 -9.298 1.00 0.00 C ATOM 412 OH TYR A 28 9.849 -8.461 -10.512 1.00 0.00 O ATOM 0 H TYR A 28 8.638 -11.292 -3.319 1.00 0.00 H new ATOM 0 HA TYR A 28 9.423 -9.011 -4.580 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.356 -11.376 -5.351 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.913 -10.395 -5.521 1.00 0.00 H new ATOM 0 HD1 TYR A 28 10.541 -9.770 -6.253 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.557 -9.838 -7.752 1.00 0.00 H new ATOM 0 HE1 TYR A 28 11.345 -8.947 -8.417 1.00 0.00 H new ATOM 0 HE2 TYR A 28 7.355 -9.006 -9.918 1.00 0.00 H new ATOM 0 HH TYR A 28 9.092 -8.365 -11.127 1.00 0.00 H new ATOM 422 N TYR A 29 6.313 -8.804 -3.534 1.00 0.00 N ATOM 423 CA TYR A 29 5.173 -7.926 -3.286 1.00 0.00 C ATOM 424 C TYR A 29 5.444 -6.891 -2.199 1.00 0.00 C ATOM 425 O TYR A 29 5.277 -5.698 -2.423 1.00 0.00 O ATOM 426 CB TYR A 29 3.960 -8.790 -2.958 1.00 0.00 C ATOM 427 CG TYR A 29 3.846 -9.952 -3.919 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.276 -9.817 -5.238 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.341 -11.179 -3.514 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.201 -10.875 -6.122 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.264 -12.242 -4.395 1.00 0.00 C ATOM 432 CZ TYR A 29 3.695 -12.085 -5.696 1.00 0.00 C ATOM 433 OH TYR A 29 3.618 -13.142 -6.574 1.00 0.00 O ATOM 0 H TYR A 29 6.178 -9.759 -3.201 1.00 0.00 H new ATOM 0 HA TYR A 29 4.979 -7.344 -4.187 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.041 -9.164 -1.937 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.055 -8.185 -3.005 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.674 -8.871 -5.574 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.003 -11.306 -2.496 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.537 -10.756 -7.142 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.868 -13.191 -4.066 1.00 0.00 H new ATOM 0 HH TYR A 29 3.240 -13.921 -6.116 1.00 0.00 H new ATOM 443 N ILE A 30 5.885 -7.317 -1.029 1.00 0.00 N ATOM 444 CA ILE A 30 6.186 -6.355 0.026 1.00 0.00 C ATOM 445 C ILE A 30 7.080 -5.253 -0.549 1.00 0.00 C ATOM 446 O ILE A 30 7.041 -4.100 -0.114 1.00 0.00 O ATOM 447 CB ILE A 30 6.870 -7.033 1.227 1.00 0.00 C ATOM 448 CG1 ILE A 30 7.193 -6.018 2.332 1.00 0.00 C ATOM 449 CG2 ILE A 30 8.113 -7.764 0.768 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.365 -5.113 2.023 1.00 0.00 C ATOM 0 H ILE A 30 6.041 -8.295 -0.785 1.00 0.00 H new ATOM 0 HA ILE A 30 5.253 -5.924 0.388 1.00 0.00 H new ATOM 0 HB ILE A 30 6.179 -7.760 1.654 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.312 -5.403 2.513 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.400 -6.558 3.256 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.591 -8.241 1.623 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.839 -8.523 0.035 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.805 -7.055 0.314 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.525 -4.427 2.855 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.261 -5.716 1.873 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.156 -4.543 1.118 1.00 0.00 H new ATOM 462 N LYS A 31 7.861 -5.631 -1.560 1.00 0.00 N ATOM 463 CA LYS A 31 8.755 -4.710 -2.246 1.00 0.00 C ATOM 464 C LYS A 31 8.022 -3.957 -3.349 1.00 0.00 C ATOM 465 O LYS A 31 8.089 -2.729 -3.427 1.00 0.00 O ATOM 466 CB LYS A 31 9.924 -5.476 -2.852 1.00 0.00 C ATOM 467 CG LYS A 31 10.861 -6.080 -1.819 1.00 0.00 C ATOM 468 CD LYS A 31 11.847 -5.049 -1.293 1.00 0.00 C ATOM 469 CE LYS A 31 11.318 -4.356 -0.048 1.00 0.00 C ATOM 470 NZ LYS A 31 11.547 -2.885 -0.090 1.00 0.00 N ATOM 0 H LYS A 31 7.889 -6.584 -1.923 1.00 0.00 H new ATOM 0 HA LYS A 31 9.123 -3.990 -1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.535 -6.273 -3.486 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.492 -4.805 -3.496 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.279 -6.485 -0.991 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.406 -6.913 -2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.796 -5.535 -1.065 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.047 -4.307 -2.066 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.251 -4.554 0.052 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.804 -4.774 0.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.172 -2.450 0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.567 -2.694 -0.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.062 -2.482 -0.917 1.00 0.00 H new ATOM 484 N LEU A 32 7.318 -4.699 -4.204 1.00 0.00 N ATOM 485 CA LEU A 32 6.569 -4.097 -5.301 1.00 0.00 C ATOM 486 C LEU A 32 5.621 -3.008 -4.772 1.00 0.00 C ATOM 487 O LEU A 32 5.160 -2.150 -5.525 1.00 0.00 O ATOM 488 CB LEU A 32 5.834 -5.201 -6.102 1.00 0.00 C ATOM 489 CG LEU A 32 4.320 -5.260 -5.946 1.00 0.00 C ATOM 490 CD1 LEU A 32 3.979 -5.212 -4.482 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.653 -4.124 -6.705 1.00 0.00 C ATOM 0 H LEU A 32 7.252 -5.716 -4.156 1.00 0.00 H new ATOM 0 HA LEU A 32 7.254 -3.602 -5.989 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.063 -5.065 -7.159 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.245 -6.167 -5.808 1.00 0.00 H new ATOM 0 HG LEU A 32 3.946 -6.192 -6.370 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.897 -5.254 -4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.435 -6.062 -3.974 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.358 -4.286 -4.050 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.572 -4.187 -6.579 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.008 -3.169 -6.317 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.900 -4.200 -7.764 1.00 0.00 H new ATOM 503 N ILE A 33 5.355 -3.051 -3.462 1.00 0.00 N ATOM 504 CA ILE A 33 4.488 -2.083 -2.802 1.00 0.00 C ATOM 505 C ILE A 33 5.238 -0.776 -2.557 1.00 0.00 C ATOM 506 O ILE A 33 4.815 0.288 -3.005 1.00 0.00 O ATOM 507 CB ILE A 33 3.972 -2.658 -1.456 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.807 -3.620 -1.724 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.564 -1.552 -0.484 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.987 -3.974 -0.499 1.00 0.00 C ATOM 0 H ILE A 33 5.737 -3.759 -2.835 1.00 0.00 H new ATOM 0 HA ILE A 33 3.636 -1.881 -3.452 1.00 0.00 H new ATOM 0 HB ILE A 33 4.785 -3.206 -0.980 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.149 -3.174 -2.469 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.203 -4.538 -2.158 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.209 -1.997 0.445 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.424 -0.915 -0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.768 -0.954 -0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.187 -4.658 -0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.628 -4.452 0.242 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.556 -3.067 -0.075 1.00 0.00 H new ATOM 522 N ASN A 34 6.351 -0.870 -1.841 1.00 0.00 N ATOM 523 CA ASN A 34 7.163 0.301 -1.529 1.00 0.00 C ATOM 524 C ASN A 34 7.518 1.093 -2.792 1.00 0.00 C ATOM 525 O ASN A 34 7.827 2.282 -2.719 1.00 0.00 O ATOM 526 CB ASN A 34 8.440 -0.127 -0.803 1.00 0.00 C ATOM 527 CG ASN A 34 8.688 0.683 0.454 1.00 0.00 C ATOM 528 OD1 ASN A 34 9.560 1.552 0.485 1.00 0.00 O ATOM 529 ND2 ASN A 34 7.922 0.401 1.500 1.00 0.00 N ATOM 0 H ASN A 34 6.713 -1.746 -1.464 1.00 0.00 H new ATOM 0 HA ASN A 34 6.577 0.952 -0.881 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.371 -1.183 -0.544 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.291 -0.019 -1.476 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.044 0.913 2.374 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.211 -0.327 1.430 1.00 0.00 H new ATOM 536 N ASN A 35 7.490 0.426 -3.943 1.00 0.00 N ATOM 537 CA ASN A 35 7.825 1.069 -5.211 1.00 0.00 C ATOM 538 C ASN A 35 6.733 2.035 -5.671 1.00 0.00 C ATOM 539 O ASN A 35 7.001 2.964 -6.433 1.00 0.00 O ATOM 540 CB ASN A 35 8.067 0.011 -6.289 1.00 0.00 C ATOM 541 CG ASN A 35 9.460 -0.583 -6.214 1.00 0.00 C ATOM 542 OD1 ASN A 35 9.819 -1.229 -5.230 1.00 0.00 O ATOM 543 ND2 ASN A 35 10.252 -0.367 -7.257 1.00 0.00 N ATOM 0 H ASN A 35 7.239 -0.559 -4.024 1.00 0.00 H new ATOM 0 HA ASN A 35 8.735 1.648 -5.052 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.330 -0.785 -6.185 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.918 0.457 -7.272 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.200 -0.743 -7.264 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.912 0.175 -8.052 1.00 0.00 H new ATOM 550 N ALA A 36 5.502 1.810 -5.219 1.00 0.00 N ATOM 551 CA ALA A 36 4.380 2.665 -5.603 1.00 0.00 C ATOM 552 C ALA A 36 4.676 4.138 -5.341 1.00 0.00 C ATOM 553 O ALA A 36 5.370 4.485 -4.386 1.00 0.00 O ATOM 554 CB ALA A 36 3.114 2.238 -4.876 1.00 0.00 C ATOM 0 H ALA A 36 5.256 1.047 -4.589 1.00 0.00 H new ATOM 0 HA ALA A 36 4.228 2.547 -6.676 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.288 2.885 -5.173 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.877 1.206 -5.133 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.268 2.317 -3.800 1.00 0.00 H new ATOM 560 N LYS A 37 4.141 4.999 -6.202 1.00 0.00 N ATOM 561 CA LYS A 37 4.340 6.439 -6.076 1.00 0.00 C ATOM 562 C LYS A 37 3.105 7.115 -5.479 1.00 0.00 C ATOM 563 O LYS A 37 2.949 8.334 -5.563 1.00 0.00 O ATOM 564 CB LYS A 37 4.660 7.050 -7.441 1.00 0.00 C ATOM 565 CG LYS A 37 5.601 6.204 -8.284 1.00 0.00 C ATOM 566 CD LYS A 37 4.836 5.292 -9.228 1.00 0.00 C ATOM 567 CE LYS A 37 5.492 3.925 -9.336 1.00 0.00 C ATOM 568 NZ LYS A 37 6.822 3.999 -10.002 1.00 0.00 N ATOM 0 H LYS A 37 3.565 4.723 -6.997 1.00 0.00 H new ATOM 0 HA LYS A 37 5.181 6.605 -5.403 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.730 7.199 -7.989 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.104 8.034 -7.293 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.260 6.854 -8.859 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.236 5.604 -7.632 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.811 5.178 -8.875 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.783 5.750 -10.215 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.608 3.498 -8.340 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.842 3.253 -9.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.237 3.047 -10.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.709 4.383 -10.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.451 4.619 -9.453 1.00 0.00 H new ATOM 582 N THR A 38 2.235 6.314 -4.872 1.00 0.00 N ATOM 583 CA THR A 38 1.017 6.818 -4.251 1.00 0.00 C ATOM 584 C THR A 38 0.698 5.982 -3.014 1.00 0.00 C ATOM 585 O THR A 38 1.610 5.468 -2.368 1.00 0.00 O ATOM 586 CB THR A 38 -0.143 6.772 -5.249 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.595 5.443 -5.434 1.00 0.00 O ATOM 588 CG2 THR A 38 0.217 7.327 -6.611 1.00 0.00 C ATOM 0 H THR A 38 2.354 5.304 -4.797 1.00 0.00 H new ATOM 0 HA THR A 38 1.164 7.855 -3.950 1.00 0.00 H new ATOM 0 HB THR A 38 -0.922 7.397 -4.813 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.337 5.436 -6.074 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.649 7.265 -7.270 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.522 8.369 -6.510 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.037 6.748 -7.035 1.00 0.00 H new ATOM 596 N VAL A 39 -0.583 5.830 -2.682 1.00 0.00 N ATOM 597 CA VAL A 39 -0.955 5.032 -1.523 1.00 0.00 C ATOM 598 C VAL A 39 -2.196 4.181 -1.778 1.00 0.00 C ATOM 599 O VAL A 39 -2.221 2.996 -1.443 1.00 0.00 O ATOM 600 CB VAL A 39 -1.153 5.888 -0.264 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.589 6.337 -0.096 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.703 5.089 0.936 1.00 0.00 C ATOM 0 H VAL A 39 -1.365 6.242 -3.191 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.114 4.361 -1.348 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.555 6.794 -0.362 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.679 6.939 0.808 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.888 6.932 -0.959 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.236 5.464 -0.016 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.837 5.683 1.840 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.296 4.178 1.010 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.350 4.829 0.826 1.00 0.00 H new ATOM 612 N GLU A 40 -3.226 4.784 -2.362 1.00 0.00 N ATOM 613 CA GLU A 40 -4.465 4.065 -2.647 1.00 0.00 C ATOM 614 C GLU A 40 -4.180 2.752 -3.364 1.00 0.00 C ATOM 615 O GLU A 40 -4.821 1.735 -3.099 1.00 0.00 O ATOM 616 CB GLU A 40 -5.402 4.928 -3.483 1.00 0.00 C ATOM 617 CG GLU A 40 -6.876 4.595 -3.294 1.00 0.00 C ATOM 618 CD GLU A 40 -7.493 3.950 -4.520 1.00 0.00 C ATOM 619 OE1 GLU A 40 -7.691 4.658 -5.521 1.00 0.00 O ATOM 620 OE2 GLU A 40 -7.770 2.733 -4.474 1.00 0.00 O ATOM 0 H GLU A 40 -3.229 5.764 -2.646 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.949 3.839 -1.697 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.240 5.975 -3.229 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.145 4.812 -4.536 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.986 3.925 -2.442 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.422 5.507 -3.055 1.00 0.00 H new ATOM 627 N GLY A 41 -3.207 2.778 -4.265 1.00 0.00 N ATOM 628 CA GLY A 41 -2.846 1.580 -4.993 1.00 0.00 C ATOM 629 C GLY A 41 -1.921 0.688 -4.192 1.00 0.00 C ATOM 630 O GLY A 41 -1.905 -0.527 -4.374 1.00 0.00 O ATOM 0 H GLY A 41 -2.662 3.607 -4.504 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.749 1.027 -5.252 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.362 1.857 -5.930 1.00 0.00 H new ATOM 634 N VAL A 42 -1.147 1.296 -3.300 1.00 0.00 N ATOM 635 CA VAL A 42 -0.211 0.556 -2.465 1.00 0.00 C ATOM 636 C VAL A 42 -0.917 -0.495 -1.613 1.00 0.00 C ATOM 637 O VAL A 42 -0.542 -1.666 -1.614 1.00 0.00 O ATOM 638 CB VAL A 42 0.573 1.490 -1.532 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.581 0.686 -0.744 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.270 2.587 -2.316 1.00 0.00 C ATOM 0 H VAL A 42 -1.150 2.303 -3.137 1.00 0.00 H new ATOM 0 HA VAL A 42 0.477 0.061 -3.151 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.128 1.965 -0.846 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.138 1.349 -0.082 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.062 -0.067 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.271 0.195 -1.430 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.817 3.233 -1.630 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.966 2.141 -3.027 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.528 3.176 -2.855 1.00 0.00 H new ATOM 650 N GLU A 43 -1.930 -0.066 -0.874 1.00 0.00 N ATOM 651 CA GLU A 43 -2.677 -0.975 -0.006 1.00 0.00 C ATOM 652 C GLU A 43 -3.458 -1.990 -0.830 1.00 0.00 C ATOM 653 O GLU A 43 -3.407 -3.191 -0.565 1.00 0.00 O ATOM 654 CB GLU A 43 -3.632 -0.191 0.898 1.00 0.00 C ATOM 655 CG GLU A 43 -4.208 1.051 0.241 1.00 0.00 C ATOM 656 CD GLU A 43 -5.415 1.598 0.978 1.00 0.00 C ATOM 657 OE1 GLU A 43 -6.110 0.806 1.650 1.00 0.00 O ATOM 658 OE2 GLU A 43 -5.667 2.817 0.882 1.00 0.00 O ATOM 0 H GLU A 43 -2.255 0.901 -0.855 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.961 -1.510 0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.450 -0.844 1.201 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.103 0.100 1.806 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.438 1.821 0.192 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.490 0.816 -0.785 1.00 0.00 H new ATOM 665 N SER A 44 -4.172 -1.500 -1.834 1.00 0.00 N ATOM 666 CA SER A 44 -4.956 -2.364 -2.703 1.00 0.00 C ATOM 667 C SER A 44 -4.039 -3.262 -3.528 1.00 0.00 C ATOM 668 O SER A 44 -4.448 -4.323 -3.997 1.00 0.00 O ATOM 669 CB SER A 44 -5.840 -1.516 -3.621 1.00 0.00 C ATOM 670 OG SER A 44 -5.183 -1.220 -4.842 1.00 0.00 O ATOM 0 H SER A 44 -4.224 -0.508 -2.066 1.00 0.00 H new ATOM 0 HA SER A 44 -5.594 -2.998 -2.087 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.770 -2.047 -3.826 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.108 -0.588 -3.116 1.00 0.00 H new ATOM 0 HG SER A 44 -5.772 -0.679 -5.408 1.00 0.00 H new ATOM 676 N LEU A 45 -2.794 -2.826 -3.696 1.00 0.00 N ATOM 677 CA LEU A 45 -1.806 -3.582 -4.460 1.00 0.00 C ATOM 678 C LEU A 45 -1.626 -4.987 -3.889 1.00 0.00 C ATOM 679 O LEU A 45 -1.850 -5.978 -4.582 1.00 0.00 O ATOM 680 CB LEU A 45 -0.463 -2.839 -4.462 1.00 0.00 C ATOM 681 CG LEU A 45 -0.113 -2.058 -5.742 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.052 -2.707 -6.468 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.309 -1.888 -6.674 1.00 0.00 C ATOM 0 H LEU A 45 -2.444 -1.949 -3.311 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.167 -3.676 -5.484 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.457 -2.142 -3.624 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.329 -3.565 -4.278 1.00 0.00 H new ATOM 0 HG LEU A 45 0.184 -1.057 -5.429 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.282 -2.138 -7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.925 -2.721 -5.815 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.787 -3.728 -6.741 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.004 -1.330 -7.559 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.680 -2.869 -6.973 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.099 -1.343 -6.157 1.00 0.00 H new ATOM 694 N LYS A 46 -1.223 -5.067 -2.624 1.00 0.00 N ATOM 695 CA LYS A 46 -1.018 -6.357 -1.976 1.00 0.00 C ATOM 696 C LYS A 46 -2.353 -7.073 -1.766 1.00 0.00 C ATOM 697 O LYS A 46 -2.484 -8.260 -2.047 1.00 0.00 O ATOM 698 CB LYS A 46 -0.260 -6.172 -0.645 1.00 0.00 C ATOM 699 CG LYS A 46 -0.739 -7.057 0.502 1.00 0.00 C ATOM 700 CD LYS A 46 -1.918 -6.434 1.235 1.00 0.00 C ATOM 701 CE LYS A 46 -2.237 -7.182 2.518 1.00 0.00 C ATOM 702 NZ LYS A 46 -2.833 -6.288 3.549 1.00 0.00 N ATOM 0 H LYS A 46 -1.033 -4.259 -2.031 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.407 -6.984 -2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.798 -6.369 -0.817 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.345 -5.129 -0.339 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.027 -8.034 0.113 1.00 0.00 H new ATOM 0 HG3 LYS A 46 0.080 -7.221 1.202 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.694 -5.393 1.466 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.793 -6.435 0.585 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.928 -7.997 2.301 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.326 -7.633 2.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.586 -6.796 4.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.097 -5.997 4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.233 -5.446 3.089 1.00 0.00 H new ATOM 716 N ASN A 47 -3.347 -6.351 -1.277 1.00 0.00 N ATOM 717 CA ASN A 47 -4.658 -6.947 -1.044 1.00 0.00 C ATOM 718 C ASN A 47 -5.233 -7.490 -2.347 1.00 0.00 C ATOM 719 O ASN A 47 -6.015 -8.440 -2.343 1.00 0.00 O ATOM 720 CB ASN A 47 -5.614 -5.924 -0.428 1.00 0.00 C ATOM 721 CG ASN A 47 -6.856 -6.569 0.153 1.00 0.00 C ATOM 722 OD1 ASN A 47 -6.781 -7.340 1.110 1.00 0.00 O ATOM 723 ND2 ASN A 47 -8.011 -6.257 -0.426 1.00 0.00 N ATOM 0 H ASN A 47 -3.277 -5.363 -1.035 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.539 -7.773 -0.343 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.095 -5.372 0.355 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.906 -5.200 -1.189 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -8.881 -6.661 -0.079 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.027 -5.613 -1.217 1.00 0.00 H new ATOM 730 N GLU A 48 -4.825 -6.892 -3.461 1.00 0.00 N ATOM 731 CA GLU A 48 -5.283 -7.334 -4.772 1.00 0.00 C ATOM 732 C GLU A 48 -4.518 -8.581 -5.190 1.00 0.00 C ATOM 733 O GLU A 48 -5.078 -9.498 -5.790 1.00 0.00 O ATOM 734 CB GLU A 48 -5.099 -6.227 -5.813 1.00 0.00 C ATOM 735 CG GLU A 48 -5.516 -6.635 -7.217 1.00 0.00 C ATOM 736 CD GLU A 48 -5.713 -5.445 -8.137 1.00 0.00 C ATOM 737 OE1 GLU A 48 -4.805 -4.591 -8.205 1.00 0.00 O ATOM 738 OE2 GLU A 48 -6.775 -5.369 -8.788 1.00 0.00 O ATOM 0 H GLU A 48 -4.180 -6.102 -3.482 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.346 -7.569 -4.709 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.679 -5.355 -5.510 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.052 -5.924 -5.828 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.758 -7.295 -7.640 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.443 -7.206 -7.165 1.00 0.00 H new ATOM 745 N ILE A 49 -3.237 -8.614 -4.842 1.00 0.00 N ATOM 746 CA ILE A 49 -2.392 -9.761 -5.152 1.00 0.00 C ATOM 747 C ILE A 49 -2.888 -10.982 -4.388 1.00 0.00 C ATOM 748 O ILE A 49 -2.721 -12.122 -4.823 1.00 0.00 O ATOM 749 CB ILE A 49 -0.903 -9.493 -4.808 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.660 -9.504 -3.291 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.454 -8.166 -5.405 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.650 -10.123 -2.887 1.00 0.00 C ATOM 0 H ILE A 49 -2.761 -7.861 -4.346 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.455 -9.942 -6.225 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.312 -10.299 -5.243 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.696 -8.480 -2.920 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.472 -10.047 -2.807 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.593 -7.991 -5.156 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.569 -8.197 -6.488 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.064 -7.359 -4.998 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.747 -10.093 -1.802 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.683 -11.158 -3.226 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.470 -9.567 -3.340 1.00 0.00 H new ATOM 764 N LEU A 50 -3.503 -10.717 -3.242 1.00 0.00 N ATOM 765 CA LEU A 50 -4.041 -11.758 -2.387 1.00 0.00 C ATOM 766 C LEU A 50 -5.400 -12.213 -2.898 1.00 0.00 C ATOM 767 O LEU A 50 -5.755 -13.386 -2.788 1.00 0.00 O ATOM 768 CB LEU A 50 -4.146 -11.234 -0.955 1.00 0.00 C ATOM 769 CG LEU A 50 -2.800 -10.996 -0.268 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.839 -9.724 0.562 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.419 -12.190 0.595 1.00 0.00 C ATOM 0 H LEU A 50 -3.641 -9.772 -2.882 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.373 -12.619 -2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.706 -10.299 -0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.722 -11.945 -0.362 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.039 -10.876 -1.039 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.872 -9.573 1.042 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.060 -8.874 -0.084 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.613 -9.811 1.324 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.459 -12.001 1.075 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.182 -12.345 1.358 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.343 -13.081 -0.029 1.00 0.00 H new ATOM 783 N LYS A 51 -6.149 -11.282 -3.482 1.00 0.00 N ATOM 784 CA LYS A 51 -7.455 -11.602 -4.037 1.00 0.00 C ATOM 785 C LYS A 51 -7.307 -12.627 -5.159 1.00 0.00 C ATOM 786 O LYS A 51 -8.259 -13.325 -5.510 1.00 0.00 O ATOM 787 CB LYS A 51 -8.135 -10.338 -4.565 1.00 0.00 C ATOM 788 CG LYS A 51 -9.551 -10.574 -5.068 1.00 0.00 C ATOM 789 CD LYS A 51 -10.038 -9.415 -5.923 1.00 0.00 C ATOM 790 CE LYS A 51 -9.511 -9.512 -7.346 1.00 0.00 C ATOM 791 NZ LYS A 51 -9.056 -8.190 -7.861 1.00 0.00 N ATOM 0 H LYS A 51 -5.873 -10.305 -3.582 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.076 -12.026 -3.248 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.160 -9.590 -3.772 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.535 -9.924 -5.375 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.583 -11.495 -5.650 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.222 -10.709 -4.220 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.128 -9.405 -5.937 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.716 -8.473 -5.478 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.682 -10.219 -7.379 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.292 -9.906 -7.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.411 -8.334 -8.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.880 -7.637 -8.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -8.559 -7.675 -7.106 1.00 0.00 H new ATOM 805 N ALA A 52 -6.097 -12.713 -5.710 1.00 0.00 N ATOM 806 CA ALA A 52 -5.807 -13.650 -6.786 1.00 0.00 C ATOM 807 C ALA A 52 -4.361 -14.134 -6.708 1.00 0.00 C ATOM 808 O ALA A 52 -3.584 -13.959 -7.648 1.00 0.00 O ATOM 809 CB ALA A 52 -6.079 -13.003 -8.135 1.00 0.00 C ATOM 0 H ALA A 52 -5.302 -12.142 -5.425 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.461 -14.515 -6.674 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.858 -13.714 -8.931 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -7.127 -12.708 -8.192 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.447 -12.122 -8.250 1.00 0.00 H new