USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 337 hydrogens (10 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 NoAdj-H: B 202 TPO H2 : B 202 TPO N : B 201 SER C :(H bumps) USER MOD NoAdj-H: B 206 SEP H2 : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD Set 1.1: A 186 GLN : amide:sc= -0.756 X(o=-0.57,f=-1) USER MOD Set 1.2: B 208 THR OG1 : rot 180:sc= 0.182 USER MOD Set 2.1: A 200 GLN : amide:sc= 0.838 K(o=-0.4,f=-9.2!) USER MOD Set 2.2: A 204 LYS NZ :NH3+ -140:sc= -1.24! (180deg=-3.16!) USER MOD Set 3.1: A 191 ASN : amide:sc= 0.0314 K(o=0.068,f=0.94) USER MOD Set 3.2: A 198 THR OG1 : rot -140:sc= 0.0365 USER MOD Set 4.1: A 182 THR OG1 : rot -176:sc= 1.51 USER MOD Set 4.2: A 188 TYR OH : rot 180:sc= -0.0133 USER MOD Set 4.3: B 203 TYR OH : rot -172:sc= 0.829 USER MOD Single : A 179 MET CE :methyl -153:sc= -1.42 (180deg=-2.38) USER MOD Single : A 181 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0569) USER MOD Single : A 183 SER OG : rot -23:sc= 0.086 USER MOD Single : A 184 SER OG : rot 162:sc= 1.15 USER MOD Single : A 192 HIS : no HD1:sc= -2.45! C(o=-2.5!,f=-8.1!) USER MOD Single : A 195 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.28) USER MOD Single : A 196 THR OG1 : rot 180:sc= 0 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : B 201 SER OG : rot 35:sc= 0.181 USER MOD Single : B 205 HIS : no HE2:sc= 0.28 K(o=0.28,f=-2.8!) USER MOD Single : B 209 SER OG : rot -10:sc= 0.772 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 14.080 -0.059 -6.182 1.00 15.00 N ATOM 2 CA ASP A 170 13.614 -1.211 -5.381 1.00 15.00 C ATOM 3 C ASP A 170 13.409 -0.814 -3.923 1.00 15.00 C ATOM 4 O ASP A 170 12.425 -1.205 -3.296 1.00 15.00 O ATOM 5 CB ASP A 170 14.619 -2.360 -5.472 1.00 15.00 C ATOM 6 CG ASP A 170 14.165 -3.593 -4.716 1.00 15.00 C ATOM 7 OD1 ASP A 170 13.398 -4.394 -5.288 1.00 15.00 O ATOM 8 OD2 ASP A 170 14.593 -3.775 -3.556 1.00 15.00 O1- ATOM 0 HA ASP A 170 12.657 -1.540 -5.786 1.00 15.00 H new ATOM 0 HB2 ASP A 170 14.776 -2.618 -6.519 1.00 15.00 H new ATOM 0 HB3 ASP A 170 15.580 -2.030 -5.077 1.00 15.00 H new ATOM 13 N VAL A 171 14.354 -0.060 -3.370 1.00 15.00 N ATOM 14 CA VAL A 171 14.256 0.374 -1.982 1.00 15.00 C ATOM 15 C VAL A 171 13.325 1.584 -1.802 1.00 15.00 C ATOM 16 O VAL A 171 12.430 1.535 -0.967 1.00 15.00 O ATOM 17 CB VAL A 171 15.647 0.691 -1.390 1.00 15.00 C ATOM 18 CG1 VAL A 171 15.531 1.216 0.034 1.00 15.00 C ATOM 19 CG2 VAL A 171 16.522 -0.549 -1.426 1.00 15.00 C ATOM 0 H VAL A 171 15.190 0.261 -3.858 1.00 15.00 H new ATOM 0 HA VAL A 171 13.819 -0.463 -1.437 1.00 15.00 H new ATOM 0 HB VAL A 171 16.107 1.470 -1.998 1.00 15.00 H new ATOM 0 HG11 VAL A 171 16.526 1.430 0.425 1.00 15.00 H new ATOM 0 HG12 VAL A 171 14.935 2.129 0.038 1.00 15.00 H new ATOM 0 HG13 VAL A 171 15.049 0.465 0.660 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.501 -0.316 -1.007 1.00 15.00 H new ATOM 0 HG22 VAL A 171 16.055 -1.341 -0.840 1.00 15.00 H new ATOM 0 HG23 VAL A 171 16.639 -0.882 -2.457 1.00 15.00 H new ATOM 29 N PRO A 172 13.485 2.676 -2.588 1.00 15.00 N ATOM 30 CA PRO A 172 12.635 3.868 -2.444 1.00 15.00 C ATOM 31 C PRO A 172 11.177 3.598 -2.803 1.00 15.00 C ATOM 32 O PRO A 172 10.286 4.380 -2.473 1.00 15.00 O ATOM 33 CB PRO A 172 13.247 4.884 -3.410 1.00 15.00 C ATOM 34 CG PRO A 172 14.009 4.068 -4.392 1.00 15.00 C ATOM 35 CD PRO A 172 14.504 2.866 -3.638 1.00 15.00 C ATOM 0 HA PRO A 172 12.611 4.214 -1.411 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.475 5.475 -3.902 1.00 15.00 H new ATOM 0 HB3 PRO A 172 13.899 5.583 -2.887 1.00 15.00 H new ATOM 0 HG2 PRO A 172 13.375 3.771 -5.227 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.840 4.636 -4.809 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.583 1.991 -4.284 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.492 3.038 -3.212 1.00 15.00 H new ATOM 43 N LEU A 173 10.952 2.503 -3.505 1.00 15.00 N ATOM 44 CA LEU A 173 9.613 2.058 -3.838 1.00 15.00 C ATOM 45 C LEU A 173 9.587 0.533 -3.787 1.00 15.00 C ATOM 46 O LEU A 173 10.083 -0.123 -4.704 1.00 15.00 O ATOM 47 CB LEU A 173 9.208 2.566 -5.229 1.00 15.00 C ATOM 48 CG LEU A 173 7.707 2.754 -5.464 1.00 15.00 C ATOM 49 CD1 LEU A 173 6.971 1.423 -5.425 1.00 15.00 C ATOM 50 CD2 LEU A 173 7.136 3.716 -4.435 1.00 15.00 C ATOM 0 H LEU A 173 11.692 1.898 -3.860 1.00 15.00 H new ATOM 0 HA LEU A 173 8.897 2.461 -3.122 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.705 3.520 -5.405 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.587 1.867 -5.974 1.00 15.00 H new ATOM 0 HG LEU A 173 7.566 3.178 -6.458 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.907 1.590 -5.595 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.364 0.767 -6.202 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.114 0.957 -4.450 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.068 3.844 -4.610 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.294 3.314 -3.434 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.636 4.681 -4.522 1.00 15.00 H new ATOM 62 N PRO A 174 9.065 -0.047 -2.691 1.00 15.00 N ATOM 63 CA PRO A 174 9.065 -1.501 -2.490 1.00 15.00 C ATOM 64 C PRO A 174 8.302 -2.232 -3.599 1.00 15.00 C ATOM 65 O PRO A 174 7.174 -1.873 -3.937 1.00 15.00 O ATOM 66 CB PRO A 174 8.401 -1.685 -1.115 1.00 15.00 C ATOM 67 CG PRO A 174 8.438 -0.347 -0.466 1.00 15.00 C ATOM 68 CD PRO A 174 8.430 0.664 -1.572 1.00 15.00 C ATOM 0 HA PRO A 174 10.068 -1.926 -2.526 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.376 -2.041 -1.220 1.00 15.00 H new ATOM 0 HB3 PRO A 174 8.935 -2.424 -0.518 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.578 -0.211 0.190 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.330 -0.240 0.151 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.417 0.979 -1.820 1.00 15.00 H new ATOM 0 HD3 PRO A 174 8.985 1.561 -1.300 1.00 15.00 H new ATOM 76 N ALA A 175 8.922 -3.279 -4.138 1.00 15.00 N ATOM 77 CA ALA A 175 8.448 -3.917 -5.363 1.00 15.00 C ATOM 78 C ALA A 175 7.456 -5.043 -5.091 1.00 15.00 C ATOM 79 O ALA A 175 6.666 -5.403 -5.963 1.00 15.00 O ATOM 80 CB ALA A 175 9.630 -4.443 -6.161 1.00 15.00 C ATOM 0 H ALA A 175 9.760 -3.706 -3.742 1.00 15.00 H new ATOM 0 HA ALA A 175 7.919 -3.158 -5.940 1.00 15.00 H new ATOM 0 HB1 ALA A 175 9.270 -4.918 -7.074 1.00 15.00 H new ATOM 0 HB2 ALA A 175 10.292 -3.616 -6.419 1.00 15.00 H new ATOM 0 HB3 ALA A 175 10.177 -5.173 -5.564 1.00 15.00 H new ATOM 86 N GLY A 176 7.499 -5.609 -3.895 1.00 15.00 N ATOM 87 CA GLY A 176 6.526 -6.626 -3.528 1.00 15.00 C ATOM 88 C GLY A 176 5.270 -6.002 -2.962 1.00 15.00 C ATOM 89 O GLY A 176 4.364 -6.695 -2.489 1.00 15.00 O ATOM 0 H GLY A 176 8.184 -5.387 -3.173 1.00 15.00 H new ATOM 0 HA2 GLY A 176 6.275 -7.225 -4.403 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.962 -7.302 -2.793 1.00 15.00 H new ATOM 93 N TRP A 177 5.221 -4.682 -3.028 1.00 15.00 N ATOM 94 CA TRP A 177 4.152 -3.914 -2.425 1.00 15.00 C ATOM 95 C TRP A 177 3.330 -3.222 -3.503 1.00 15.00 C ATOM 96 O TRP A 177 3.871 -2.724 -4.491 1.00 15.00 O ATOM 97 CB TRP A 177 4.733 -2.873 -1.462 1.00 15.00 C ATOM 98 CG TRP A 177 5.588 -3.458 -0.373 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.731 -4.189 -0.529 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.389 -3.335 1.039 1.00 15.00 C ATOM 101 NE1 TRP A 177 7.250 -4.531 0.691 1.00 15.00 N ATOM 102 CE2 TRP A 177 6.443 -4.024 1.670 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.424 -2.715 1.831 1.00 15.00 C ATOM 104 CZ2 TRP A 177 6.557 -4.105 3.050 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.540 -2.795 3.204 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.600 -3.486 3.797 1.00 15.00 C ATOM 0 H TRP A 177 5.924 -4.115 -3.502 1.00 15.00 H new ATOM 0 HA TRP A 177 3.504 -4.591 -1.868 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.327 -2.158 -2.031 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.914 -2.317 -1.007 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.164 -4.459 -1.481 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.099 -5.075 0.844 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.601 -2.182 1.379 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 7.373 -4.638 3.515 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.801 -2.317 3.829 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.662 -3.531 4.874 1.00 15.00 H new ATOM 117 N GLU A 178 2.025 -3.185 -3.300 1.00 15.00 N ATOM 118 CA GLU A 178 1.117 -2.534 -4.230 1.00 15.00 C ATOM 119 C GLU A 178 0.902 -1.088 -3.814 1.00 15.00 C ATOM 120 O GLU A 178 0.598 -0.813 -2.650 1.00 15.00 O ATOM 121 CB GLU A 178 -0.221 -3.273 -4.262 1.00 15.00 C ATOM 122 CG GLU A 178 -1.196 -2.723 -5.288 1.00 15.00 C ATOM 123 CD GLU A 178 -0.652 -2.820 -6.694 1.00 15.00 C ATOM 124 OE1 GLU A 178 0.026 -1.872 -7.136 1.00 15.00 O ATOM 125 OE2 GLU A 178 -0.878 -3.860 -7.349 1.00 15.00 O1- ATOM 0 H GLU A 178 1.566 -3.603 -2.491 1.00 15.00 H new ATOM 0 HA GLU A 178 1.555 -2.557 -5.228 1.00 15.00 H new ATOM 0 HB2 GLU A 178 -0.039 -4.327 -4.474 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.679 -3.221 -3.274 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -2.136 -3.270 -5.224 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -1.417 -1.681 -5.056 1.00 15.00 H new ATOM 132 N MET A 179 1.024 -0.175 -4.765 1.00 15.00 N ATOM 133 CA MET A 179 0.895 1.244 -4.472 1.00 15.00 C ATOM 134 C MET A 179 -0.544 1.691 -4.612 1.00 15.00 C ATOM 135 O MET A 179 -0.997 2.007 -5.714 1.00 15.00 O ATOM 136 CB MET A 179 1.746 2.097 -5.416 1.00 15.00 C ATOM 137 CG MET A 179 3.236 1.848 -5.336 1.00 15.00 C ATOM 138 SD MET A 179 3.959 2.477 -3.815 1.00 15.00 S ATOM 139 CE MET A 179 3.678 4.235 -4.024 1.00 15.00 C ATOM 0 H MET A 179 1.212 -0.390 -5.744 1.00 15.00 H new ATOM 0 HA MET A 179 1.240 1.382 -3.447 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.417 1.917 -6.440 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.557 3.149 -5.201 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.427 0.777 -5.409 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.726 2.318 -6.189 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.435 4.793 -3.472 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.739 4.490 -5.082 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.689 4.493 -3.645 1.00 15.00 H new ATOM 149 N ALA A 180 -1.282 1.696 -3.520 1.00 15.00 N ATOM 150 CA ALA A 180 -2.612 2.251 -3.558 1.00 15.00 C ATOM 151 C ALA A 180 -2.551 3.725 -3.201 1.00 15.00 C ATOM 152 O ALA A 180 -2.620 4.110 -2.026 1.00 15.00 O ATOM 153 CB ALA A 180 -3.560 1.494 -2.647 1.00 15.00 C ATOM 0 H ALA A 180 -0.988 1.329 -2.615 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.008 2.149 -4.568 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.552 1.941 -2.702 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.613 0.452 -2.963 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.196 1.544 -1.621 1.00 15.00 H new ATOM 159 N LYS A 181 -2.375 4.534 -4.235 1.00 15.00 N ATOM 160 CA LYS A 181 -2.314 5.975 -4.092 1.00 15.00 C ATOM 161 C LYS A 181 -3.716 6.536 -4.251 1.00 15.00 C ATOM 162 O LYS A 181 -4.164 6.829 -5.363 1.00 15.00 O ATOM 163 CB LYS A 181 -1.366 6.571 -5.134 1.00 15.00 C ATOM 164 CG LYS A 181 0.034 5.966 -5.112 1.00 15.00 C ATOM 165 CD LYS A 181 0.904 6.555 -6.207 1.00 15.00 C ATOM 166 CE LYS A 181 0.370 6.222 -7.594 1.00 15.00 C ATOM 167 NZ LYS A 181 0.480 4.773 -7.912 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.271 4.207 -5.195 1.00 15.00 H new ATOM 0 HA LYS A 181 -1.929 6.237 -3.107 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.797 6.430 -6.125 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.290 7.646 -4.969 1.00 15.00 H new ATOM 0 HG2 LYS A 181 0.495 6.146 -4.141 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.032 4.885 -5.238 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.956 7.637 -6.088 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.921 6.174 -6.108 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.674 6.528 -7.661 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.919 6.797 -8.339 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.216 4.615 -8.905 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.459 4.458 -7.760 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.158 4.232 -7.293 1.00 15.00 H new ATOM 181 N THR A 182 -4.413 6.636 -3.140 1.00 15.00 N ATOM 182 CA THR A 182 -5.847 6.850 -3.159 1.00 15.00 C ATOM 183 C THR A 182 -6.215 8.329 -3.014 1.00 15.00 C ATOM 184 O THR A 182 -5.659 9.039 -2.170 1.00 15.00 O ATOM 185 CB THR A 182 -6.505 6.036 -2.035 1.00 15.00 C ATOM 186 OG1 THR A 182 -5.899 4.739 -1.966 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.989 5.873 -2.278 1.00 15.00 C ATOM 0 H THR A 182 -4.008 6.572 -2.206 1.00 15.00 H new ATOM 0 HA THR A 182 -6.217 6.517 -4.129 1.00 15.00 H new ATOM 0 HB THR A 182 -6.361 6.572 -1.097 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.355 4.200 -1.286 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.429 5.293 -1.467 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.461 6.855 -2.319 1.00 15.00 H new ATOM 0 HG23 THR A 182 -8.148 5.354 -3.223 1.00 15.00 H new ATOM 195 N SER A 183 -7.187 8.771 -3.818 1.00 15.00 N ATOM 196 CA SER A 183 -7.628 10.162 -3.836 1.00 15.00 C ATOM 197 C SER A 183 -8.318 10.531 -2.522 1.00 15.00 C ATOM 198 O SER A 183 -8.534 11.708 -2.226 1.00 15.00 O ATOM 199 CB SER A 183 -8.575 10.390 -5.021 1.00 15.00 C ATOM 200 OG SER A 183 -8.960 11.749 -5.137 1.00 15.00 O ATOM 0 H SER A 183 -7.688 8.171 -4.474 1.00 15.00 H new ATOM 0 HA SER A 183 -6.754 10.804 -3.949 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.087 10.071 -5.942 1.00 15.00 H new ATOM 0 HB3 SER A 183 -9.463 9.770 -4.900 1.00 15.00 H new ATOM 0 HG SER A 183 -8.857 12.193 -4.270 1.00 15.00 H new ATOM 206 N SER A 184 -8.677 9.509 -1.749 1.00 15.00 N ATOM 207 CA SER A 184 -9.256 9.699 -0.427 1.00 15.00 C ATOM 208 C SER A 184 -8.263 10.401 0.503 1.00 15.00 C ATOM 209 O SER A 184 -8.628 10.871 1.581 1.00 15.00 O ATOM 210 CB SER A 184 -9.653 8.345 0.167 1.00 15.00 C ATOM 211 OG SER A 184 -10.297 7.529 -0.798 1.00 15.00 O ATOM 0 H SER A 184 -8.574 8.532 -2.022 1.00 15.00 H new ATOM 0 HA SER A 184 -10.142 10.326 -0.525 1.00 15.00 H new ATOM 0 HB2 SER A 184 -8.766 7.836 0.543 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.317 8.499 1.018 1.00 15.00 H new ATOM 0 HG SER A 184 -10.277 6.595 -0.502 1.00 15.00 H new ATOM 217 N GLY A 185 -6.997 10.437 0.088 1.00 15.00 N ATOM 218 CA GLY A 185 -5.957 11.031 0.904 1.00 15.00 C ATOM 219 C GLY A 185 -5.260 9.986 1.738 1.00 15.00 C ATOM 220 O GLY A 185 -4.774 10.270 2.832 1.00 15.00 O ATOM 0 H GLY A 185 -6.675 10.062 -0.804 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -5.232 11.534 0.265 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -6.390 11.791 1.555 1.00 15.00 H new ATOM 224 N GLN A 186 -5.213 8.769 1.217 1.00 15.00 N ATOM 225 CA GLN A 186 -4.687 7.641 1.968 1.00 15.00 C ATOM 226 C GLN A 186 -3.720 6.839 1.107 1.00 15.00 C ATOM 227 O GLN A 186 -4.095 6.337 0.045 1.00 15.00 O ATOM 228 CB GLN A 186 -5.835 6.738 2.436 1.00 15.00 C ATOM 229 CG GLN A 186 -7.013 7.498 3.029 1.00 15.00 C ATOM 230 CD GLN A 186 -8.074 6.596 3.630 1.00 15.00 C ATOM 231 OE1 GLN A 186 -8.063 6.323 4.831 1.00 15.00 O ATOM 232 NE2 GLN A 186 -8.983 6.105 2.802 1.00 15.00 N ATOM 0 H GLN A 186 -5.533 8.538 0.276 1.00 15.00 H new ATOM 0 HA GLN A 186 -4.154 8.022 2.839 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -6.186 6.145 1.591 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -5.454 6.039 3.180 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -6.647 8.177 3.799 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.467 8.112 2.252 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.960 6.354 1.813 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -9.707 5.478 3.153 1.00 15.00 H new ATOM 241 N ARG A 187 -2.476 6.730 1.552 1.00 15.00 N ATOM 242 CA ARG A 187 -1.496 5.913 0.852 1.00 15.00 C ATOM 243 C ARG A 187 -1.232 4.622 1.630 1.00 15.00 C ATOM 244 O ARG A 187 -0.501 4.622 2.620 1.00 15.00 O ATOM 245 CB ARG A 187 -0.188 6.687 0.607 1.00 15.00 C ATOM 246 CG ARG A 187 0.358 7.410 1.831 1.00 15.00 C ATOM 247 CD ARG A 187 1.634 8.176 1.506 1.00 15.00 C ATOM 248 NE ARG A 187 2.807 7.302 1.395 1.00 15.00 N ATOM 249 CZ ARG A 187 3.905 7.607 0.694 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.929 8.682 -0.081 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 4.968 6.820 0.746 1.00 15.00 N ATOM 0 H ARG A 187 -2.123 7.194 2.389 1.00 15.00 H new ATOM 0 HA ARG A 187 -1.906 5.654 -0.124 1.00 15.00 H new ATOM 0 HB2 ARG A 187 0.569 5.991 0.245 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -0.356 7.417 -0.185 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -0.394 8.100 2.212 1.00 15.00 H new ATOM 0 HG3 ARG A 187 0.558 6.687 2.622 1.00 15.00 H new ATOM 0 HD2 ARG A 187 1.499 8.717 0.569 1.00 15.00 H new ATOM 0 HD3 ARG A 187 1.813 8.921 2.281 1.00 15.00 H new ATOM 0 HE ARG A 187 2.784 6.406 1.882 1.00 15.00 H new ATOM 0 HH11 ARG A 187 3.107 9.283 -0.146 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.769 8.909 -0.613 1.00 15.00 H new ATOM 0 HH21 ARG A 187 4.952 5.978 1.322 1.00 15.00 H new ATOM 0 HH22 ARG A 187 5.804 7.055 0.210 1.00 15.00 H new ATOM 265 N TYR A 188 -1.868 3.532 1.211 1.00 15.00 N ATOM 266 CA TYR A 188 -1.696 2.246 1.872 1.00 15.00 C ATOM 267 C TYR A 188 -1.104 1.249 0.890 1.00 15.00 C ATOM 268 O TYR A 188 -1.542 1.159 -0.258 1.00 15.00 O ATOM 269 CB TYR A 188 -3.031 1.738 2.445 1.00 15.00 C ATOM 270 CG TYR A 188 -4.179 1.750 1.459 1.00 15.00 C ATOM 271 CD1 TYR A 188 -4.939 2.895 1.271 1.00 15.00 C ATOM 272 CD2 TYR A 188 -4.499 0.621 0.718 1.00 15.00 C ATOM 273 CE1 TYR A 188 -5.982 2.917 0.371 1.00 15.00 C ATOM 274 CE2 TYR A 188 -5.542 0.636 -0.188 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.279 1.787 -0.359 1.00 15.00 C ATOM 276 OH TYR A 188 -7.314 1.813 -1.264 1.00 15.00 O ATOM 0 H TYR A 188 -2.507 3.515 0.416 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.010 2.365 2.710 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -2.892 0.720 2.810 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.300 2.351 3.305 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -4.709 3.784 1.840 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -3.924 -0.283 0.852 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -6.565 3.817 0.238 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.778 -0.250 -0.759 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.392 0.937 -1.697 1.00 15.00 H new ATOM 286 N PHE A 189 -0.101 0.516 1.333 1.00 15.00 N ATOM 287 CA PHE A 189 0.590 -0.415 0.461 1.00 15.00 C ATOM 288 C PHE A 189 0.155 -1.842 0.748 1.00 15.00 C ATOM 289 O PHE A 189 0.008 -2.244 1.903 1.00 15.00 O ATOM 290 CB PHE A 189 2.110 -0.280 0.619 1.00 15.00 C ATOM 291 CG PHE A 189 2.638 1.084 0.260 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.986 1.868 -0.681 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.784 1.583 0.864 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.466 3.121 -1.010 1.00 15.00 C ATOM 295 CE2 PHE A 189 4.266 2.836 0.538 1.00 15.00 C ATOM 296 CZ PHE A 189 3.607 3.605 -0.400 1.00 15.00 C ATOM 0 H PHE A 189 0.253 0.546 2.289 1.00 15.00 H new ATOM 0 HA PHE A 189 0.327 -0.173 -0.569 1.00 15.00 H new ATOM 0 HB2 PHE A 189 2.380 -0.504 1.651 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.599 -1.026 -0.008 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.094 1.495 -1.161 1.00 15.00 H new ATOM 0 HD2 PHE A 189 4.305 0.985 1.597 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.949 3.722 -1.744 1.00 15.00 H new ATOM 0 HE2 PHE A 189 5.158 3.214 1.017 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.983 4.584 -0.657 1.00 15.00 H new ATOM 306 N LEU A 190 -0.049 -2.604 -0.310 1.00 15.00 N ATOM 307 CA LEU A 190 -0.397 -4.008 -0.183 1.00 15.00 C ATOM 308 C LEU A 190 0.861 -4.857 -0.150 1.00 15.00 C ATOM 309 O LEU A 190 1.789 -4.607 -0.906 1.00 15.00 O ATOM 310 CB LEU A 190 -1.220 -4.486 -1.380 1.00 15.00 C ATOM 311 CG LEU A 190 -2.703 -4.150 -1.394 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.413 -5.087 -2.361 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.301 -4.267 -0.005 1.00 15.00 C ATOM 0 H LEU A 190 0.021 -2.273 -1.272 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.972 -4.111 0.737 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.773 -4.070 -2.283 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.120 -5.569 -1.445 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.832 -3.118 -1.721 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.478 -4.854 -2.378 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.998 -4.961 -3.361 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.273 -6.118 -2.037 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.362 -4.021 -0.044 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.178 -5.287 0.359 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.793 -3.577 0.669 1.00 15.00 H new ATOM 325 N ASN A 191 0.884 -5.884 0.674 1.00 15.00 N ATOM 326 CA ASN A 191 1.894 -6.907 0.527 1.00 15.00 C ATOM 327 C ASN A 191 1.344 -7.960 -0.412 1.00 15.00 C ATOM 328 O ASN A 191 0.556 -8.808 0.001 1.00 15.00 O ATOM 329 CB ASN A 191 2.275 -7.532 1.872 1.00 15.00 C ATOM 330 CG ASN A 191 3.292 -6.708 2.638 1.00 15.00 C ATOM 331 OD1 ASN A 191 4.496 -6.915 2.507 1.00 15.00 O ATOM 332 ND2 ASN A 191 2.820 -5.774 3.446 1.00 15.00 N ATOM 0 H ASN A 191 0.226 -6.030 1.440 1.00 15.00 H new ATOM 0 HA ASN A 191 2.805 -6.464 0.124 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.378 -7.649 2.480 1.00 15.00 H new ATOM 0 HB3 ASN A 191 2.678 -8.531 1.702 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.463 -5.196 3.987 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.813 -5.632 3.528 1.00 15.00 H new ATOM 339 N HIS A 192 1.714 -7.865 -1.690 1.00 15.00 N ATOM 340 CA HIS A 192 1.128 -8.718 -2.728 1.00 15.00 C ATOM 341 C HIS A 192 1.487 -10.179 -2.513 1.00 15.00 C ATOM 342 O HIS A 192 0.827 -11.074 -3.031 1.00 15.00 O ATOM 343 CB HIS A 192 1.582 -8.296 -4.128 1.00 15.00 C ATOM 344 CG HIS A 192 0.541 -7.558 -4.908 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.663 -8.117 -5.284 1.00 15.00 N ATOM 346 CD2 HIS A 192 0.529 -6.295 -5.385 1.00 15.00 C ATOM 347 CE1 HIS A 192 -1.369 -7.227 -5.955 1.00 15.00 C ATOM 348 NE2 HIS A 192 -0.667 -6.113 -6.029 1.00 15.00 N ATOM 0 H HIS A 192 2.415 -7.208 -2.032 1.00 15.00 H new ATOM 0 HA HIS A 192 0.047 -8.598 -2.653 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.468 -7.667 -4.037 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.878 -9.184 -4.686 1.00 15.00 H new ATOM 0 HD2 HIS A 192 1.316 -5.563 -5.279 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -2.353 -7.384 -6.372 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -0.966 -5.254 -6.491 1.00 15.00 H new ATOM 357 N ILE A 193 2.555 -10.413 -1.772 1.00 15.00 N ATOM 358 CA ILE A 193 3.004 -11.765 -1.502 1.00 15.00 C ATOM 359 C ILE A 193 2.360 -12.321 -0.239 1.00 15.00 C ATOM 360 O ILE A 193 2.217 -13.534 -0.089 1.00 15.00 O ATOM 361 CB ILE A 193 4.549 -11.849 -1.400 1.00 15.00 C ATOM 362 CG1 ILE A 193 5.168 -10.486 -1.035 1.00 15.00 C ATOM 363 CG2 ILE A 193 5.136 -12.368 -2.703 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.268 -10.225 0.455 1.00 15.00 C ATOM 0 H ILE A 193 3.127 -9.683 -1.347 1.00 15.00 H new ATOM 0 HA ILE A 193 2.689 -12.377 -2.347 1.00 15.00 H new ATOM 0 HB ILE A 193 4.793 -12.547 -0.599 1.00 15.00 H new ATOM 0 HG12 ILE A 193 6.165 -10.425 -1.470 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.572 -9.696 -1.491 1.00 15.00 H new ATOM 0 HG21 ILE A 193 6.221 -12.422 -2.617 1.00 15.00 H new ATOM 0 HG22 ILE A 193 4.739 -13.362 -2.911 1.00 15.00 H new ATOM 0 HG23 ILE A 193 4.869 -11.693 -3.516 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.714 -9.245 0.624 1.00 15.00 H new ATOM 0 HD12 ILE A 193 4.272 -10.251 0.897 1.00 15.00 H new ATOM 0 HD13 ILE A 193 5.890 -10.991 0.918 1.00 15.00 H new ATOM 376 N ASP A 194 1.956 -11.431 0.659 1.00 15.00 N ATOM 377 CA ASP A 194 1.364 -11.851 1.923 1.00 15.00 C ATOM 378 C ASP A 194 -0.161 -11.746 1.883 1.00 15.00 C ATOM 379 O ASP A 194 -0.851 -12.323 2.723 1.00 15.00 O ATOM 380 CB ASP A 194 1.932 -11.022 3.075 1.00 15.00 C ATOM 381 CG ASP A 194 1.646 -11.636 4.432 1.00 15.00 C ATOM 382 OD1 ASP A 194 2.237 -12.692 4.742 1.00 15.00 O ATOM 383 OD2 ASP A 194 0.863 -11.054 5.205 1.00 15.00 O1- ATOM 0 H ASP A 194 2.027 -10.421 0.537 1.00 15.00 H new ATOM 0 HA ASP A 194 1.620 -12.898 2.086 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.010 -10.919 2.947 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.509 -10.018 3.038 1.00 15.00 H new ATOM 388 N GLN A 195 -0.669 -10.988 0.902 1.00 15.00 N ATOM 389 CA GLN A 195 -2.107 -10.746 0.741 1.00 15.00 C ATOM 390 C GLN A 195 -2.644 -9.928 1.927 1.00 15.00 C ATOM 391 O GLN A 195 -3.790 -10.079 2.350 1.00 15.00 O ATOM 392 CB GLN A 195 -2.857 -12.084 0.579 1.00 15.00 C ATOM 393 CG GLN A 195 -4.336 -11.939 0.236 1.00 15.00 C ATOM 394 CD GLN A 195 -4.581 -11.060 -0.977 1.00 15.00 C ATOM 395 OE1 GLN A 195 -4.732 -9.843 -0.855 1.00 15.00 O ATOM 396 NE2 GLN A 195 -4.632 -11.665 -2.153 1.00 15.00 N ATOM 0 H GLN A 195 -0.094 -10.526 0.198 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.276 -10.162 -0.164 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.371 -12.667 -0.203 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -2.765 -12.653 1.504 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -4.759 -12.927 0.053 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.863 -11.520 1.093 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -4.502 -12.675 -2.213 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -4.801 -11.121 -2.999 1.00 15.00 H new ATOM 405 N THR A 196 -1.823 -9.013 2.426 1.00 15.00 N ATOM 406 CA THR A 196 -2.228 -8.184 3.555 1.00 15.00 C ATOM 407 C THR A 196 -2.120 -6.699 3.203 1.00 15.00 C ATOM 408 O THR A 196 -1.289 -6.306 2.379 1.00 15.00 O ATOM 409 CB THR A 196 -1.393 -8.492 4.821 1.00 15.00 C ATOM 410 OG1 THR A 196 -2.060 -7.986 5.986 1.00 15.00 O ATOM 411 CG2 THR A 196 -0.002 -7.877 4.735 1.00 15.00 C ATOM 0 H THR A 196 -0.884 -8.827 2.073 1.00 15.00 H new ATOM 0 HA THR A 196 -3.269 -8.422 3.773 1.00 15.00 H new ATOM 0 HB THR A 196 -1.289 -9.575 4.892 1.00 15.00 H new ATOM 0 HG1 THR A 196 -1.525 -8.187 6.782 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.557 -8.113 5.641 1.00 15.00 H new ATOM 0 HG22 THR A 196 0.522 -8.282 3.869 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.088 -6.795 4.633 1.00 15.00 H new ATOM 419 N THR A 197 -2.972 -5.885 3.811 1.00 15.00 N ATOM 420 CA THR A 197 -2.967 -4.454 3.565 1.00 15.00 C ATOM 421 C THR A 197 -2.236 -3.727 4.690 1.00 15.00 C ATOM 422 O THR A 197 -2.484 -3.978 5.869 1.00 15.00 O ATOM 423 CB THR A 197 -4.400 -3.902 3.442 1.00 15.00 C ATOM 424 OG1 THR A 197 -5.194 -4.778 2.628 1.00 15.00 O ATOM 425 CG2 THR A 197 -4.378 -2.516 2.817 1.00 15.00 C ATOM 0 H THR A 197 -3.677 -6.195 4.480 1.00 15.00 H new ATOM 0 HA THR A 197 -2.448 -4.282 2.622 1.00 15.00 H new ATOM 0 HB THR A 197 -4.835 -3.839 4.440 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.104 -4.422 2.556 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.397 -2.137 2.736 1.00 15.00 H new ATOM 0 HG22 THR A 197 -3.790 -1.844 3.442 1.00 15.00 H new ATOM 0 HG23 THR A 197 -3.931 -2.572 1.824 1.00 15.00 H new ATOM 433 N THR A 198 -1.326 -2.837 4.326 1.00 15.00 N ATOM 434 CA THR A 198 -0.474 -2.189 5.303 1.00 15.00 C ATOM 435 C THR A 198 -0.591 -0.654 5.241 1.00 15.00 C ATOM 436 O THR A 198 -0.266 -0.044 4.221 1.00 15.00 O ATOM 437 CB THR A 198 0.989 -2.615 5.067 1.00 15.00 C ATOM 438 OG1 THR A 198 1.050 -4.044 4.967 1.00 15.00 O ATOM 439 CG2 THR A 198 1.893 -2.153 6.195 1.00 15.00 C ATOM 0 H THR A 198 -1.161 -2.549 3.362 1.00 15.00 H new ATOM 0 HA THR A 198 -0.800 -2.501 6.295 1.00 15.00 H new ATOM 0 HB THR A 198 1.336 -2.151 4.144 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.849 -4.371 5.432 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.916 -2.471 5.995 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.858 -1.066 6.267 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.555 -2.590 7.135 1.00 15.00 H new ATOM 447 N TRP A 199 -1.072 -0.036 6.330 1.00 15.00 N ATOM 448 CA TRP A 199 -1.087 1.424 6.450 1.00 15.00 C ATOM 449 C TRP A 199 0.296 1.941 6.829 1.00 15.00 C ATOM 450 O TRP A 199 0.533 3.148 6.870 1.00 15.00 O ATOM 451 CB TRP A 199 -2.071 1.886 7.528 1.00 15.00 C ATOM 452 CG TRP A 199 -3.522 1.774 7.173 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.406 0.844 7.637 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.268 2.638 6.303 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.654 1.081 7.121 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.595 2.173 6.297 1.00 15.00 C ATOM 457 CE3 TRP A 199 -3.946 3.760 5.527 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.596 2.787 5.553 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -4.948 4.367 4.788 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.257 3.876 4.808 1.00 15.00 C ATOM 0 H TRP A 199 -1.455 -0.527 7.138 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.393 1.820 5.481 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -1.891 1.304 8.432 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -1.854 2.926 7.770 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.159 0.038 8.312 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.491 0.533 7.319 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -2.937 4.144 5.506 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.609 2.413 5.565 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.714 5.233 4.187 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.016 4.371 4.220 1.00 15.00 H new ATOM 471 N GLN A 200 1.193 1.017 7.130 1.00 15.00 N ATOM 472 CA GLN A 200 2.522 1.359 7.596 1.00 15.00 C ATOM 473 C GLN A 200 3.470 1.501 6.416 1.00 15.00 C ATOM 474 O GLN A 200 3.708 0.543 5.680 1.00 15.00 O ATOM 475 CB GLN A 200 3.034 0.284 8.556 1.00 15.00 C ATOM 476 CG GLN A 200 4.374 0.609 9.192 1.00 15.00 C ATOM 477 CD GLN A 200 4.311 1.841 10.069 1.00 15.00 C ATOM 478 OE1 GLN A 200 4.544 2.957 9.610 1.00 15.00 O ATOM 479 NE2 GLN A 200 3.984 1.647 11.336 1.00 15.00 N ATOM 0 H GLN A 200 1.020 0.014 7.058 1.00 15.00 H new ATOM 0 HA GLN A 200 2.476 2.311 8.125 1.00 15.00 H new ATOM 0 HB2 GLN A 200 2.296 0.135 9.344 1.00 15.00 H new ATOM 0 HB3 GLN A 200 3.119 -0.659 8.016 1.00 15.00 H new ATOM 0 HG2 GLN A 200 4.707 -0.241 9.787 1.00 15.00 H new ATOM 0 HG3 GLN A 200 5.118 0.761 8.410 1.00 15.00 H new ATOM 0 HE21 GLN A 200 3.799 0.703 11.676 1.00 15.00 H new ATOM 0 HE22 GLN A 200 3.917 2.441 11.973 1.00 15.00 H new ATOM 488 N ASP A 201 3.997 2.699 6.233 1.00 15.00 N ATOM 489 CA ASP A 201 4.923 2.957 5.142 1.00 15.00 C ATOM 490 C ASP A 201 6.307 2.416 5.484 1.00 15.00 C ATOM 491 O ASP A 201 6.936 2.856 6.454 1.00 15.00 O ATOM 492 CB ASP A 201 5.005 4.451 4.842 1.00 15.00 C ATOM 493 CG ASP A 201 5.827 4.735 3.604 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.070 4.691 3.685 1.00 15.00 O ATOM 495 OD2 ASP A 201 5.235 5.003 2.545 1.00 15.00 O1- ATOM 0 H ASP A 201 3.801 3.507 6.824 1.00 15.00 H new ATOM 0 HA ASP A 201 4.552 2.447 4.253 1.00 15.00 H new ATOM 0 HB2 ASP A 201 3.999 4.850 4.709 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.443 4.969 5.695 1.00 15.00 H new ATOM 500 N PRO A 202 6.799 1.458 4.686 1.00 15.00 N ATOM 501 CA PRO A 202 8.073 0.785 4.942 1.00 15.00 C ATOM 502 C PRO A 202 9.293 1.685 4.736 1.00 15.00 C ATOM 503 O PRO A 202 10.402 1.330 5.132 1.00 15.00 O ATOM 504 CB PRO A 202 8.086 -0.378 3.947 1.00 15.00 C ATOM 505 CG PRO A 202 7.150 0.021 2.857 1.00 15.00 C ATOM 506 CD PRO A 202 6.132 0.941 3.476 1.00 15.00 C ATOM 0 HA PRO A 202 8.143 0.472 5.984 1.00 15.00 H new ATOM 0 HB2 PRO A 202 9.090 -0.551 3.559 1.00 15.00 H new ATOM 0 HB3 PRO A 202 7.763 -1.305 4.422 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.686 0.523 2.051 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.667 -0.854 2.422 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.859 1.748 2.796 1.00 15.00 H new ATOM 0 HD3 PRO A 202 5.213 0.409 3.724 1.00 15.00 H new ATOM 514 N ARG A 203 9.108 2.824 4.076 1.00 15.00 N ATOM 515 CA ARG A 203 10.210 3.758 3.861 1.00 15.00 C ATOM 516 C ARG A 203 10.204 4.835 4.933 1.00 15.00 C ATOM 517 O ARG A 203 11.243 5.411 5.263 1.00 15.00 O ATOM 518 CB ARG A 203 10.149 4.386 2.467 1.00 15.00 C ATOM 519 CG ARG A 203 10.993 3.674 1.413 1.00 15.00 C ATOM 520 CD ARG A 203 10.611 2.209 1.235 1.00 15.00 C ATOM 521 NE ARG A 203 11.114 1.353 2.312 1.00 15.00 N ATOM 522 CZ ARG A 203 11.537 0.102 2.142 1.00 15.00 C ATOM 523 NH1 ARG A 203 11.631 -0.407 0.920 1.00 15.00 N1+ ATOM 524 NH2 ARG A 203 11.896 -0.621 3.194 1.00 15.00 N ATOM 0 H ARG A 203 8.215 3.122 3.684 1.00 15.00 H new ATOM 0 HA ARG A 203 11.143 3.198 3.929 1.00 15.00 H new ATOM 0 HB2 ARG A 203 9.111 4.400 2.134 1.00 15.00 H new ATOM 0 HB3 ARG A 203 10.476 5.424 2.535 1.00 15.00 H new ATOM 0 HG2 ARG A 203 10.885 4.190 0.459 1.00 15.00 H new ATOM 0 HG3 ARG A 203 12.044 3.738 1.693 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.525 2.125 1.188 1.00 15.00 H new ATOM 0 HD3 ARG A 203 11.000 1.851 0.282 1.00 15.00 H new ATOM 0 HE ARG A 203 11.142 1.741 3.255 1.00 15.00 H new ATOM 0 HH11 ARG A 203 11.379 0.160 0.111 1.00 15.00 H new ATOM 0 HH12 ARG A 203 11.955 -1.365 0.790 1.00 15.00 H new ATOM 0 HH21 ARG A 203 11.848 -0.218 4.130 1.00 15.00 H new ATOM 0 HH22 ARG A 203 12.220 -1.580 3.067 1.00 15.00 H new ATOM 538 N LYS A 204 9.019 5.128 5.450 1.00 15.00 N ATOM 539 CA LYS A 204 8.886 5.985 6.614 1.00 15.00 C ATOM 540 C LYS A 204 9.575 5.308 7.791 1.00 15.00 C ATOM 541 O LYS A 204 10.219 5.964 8.608 1.00 15.00 O ATOM 542 CB LYS A 204 7.399 6.246 6.915 1.00 15.00 C ATOM 543 CG LYS A 204 7.130 7.383 7.897 1.00 15.00 C ATOM 544 CD LYS A 204 7.382 6.999 9.355 1.00 15.00 C ATOM 545 CE LYS A 204 6.338 6.025 9.886 1.00 15.00 C ATOM 546 NZ LYS A 204 6.595 4.626 9.457 1.00 15.00 N1+ ATOM 0 H LYS A 204 8.134 4.782 5.078 1.00 15.00 H new ATOM 0 HA LYS A 204 9.357 6.950 6.428 1.00 15.00 H new ATOM 0 HB2 LYS A 204 6.887 6.466 5.978 1.00 15.00 H new ATOM 0 HB3 LYS A 204 6.958 5.331 7.312 1.00 15.00 H new ATOM 0 HG2 LYS A 204 7.761 8.233 7.639 1.00 15.00 H new ATOM 0 HG3 LYS A 204 6.096 7.710 7.789 1.00 15.00 H new ATOM 0 HD2 LYS A 204 8.372 6.551 9.444 1.00 15.00 H new ATOM 0 HD3 LYS A 204 7.382 7.899 9.970 1.00 15.00 H new ATOM 0 HE2 LYS A 204 6.324 6.071 10.975 1.00 15.00 H new ATOM 0 HE3 LYS A 204 5.351 6.332 9.541 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 5.694 4.166 9.214 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 7.219 4.627 8.625 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 7.052 4.104 10.231 1.00 15.00 H new ATOM 560 N ALA A 205 9.423 3.982 7.846 1.00 15.00 N ATOM 561 CA ALA A 205 10.057 3.149 8.864 1.00 15.00 C ATOM 562 C ALA A 205 9.806 3.695 10.264 1.00 15.00 C ATOM 563 O ALA A 205 8.651 3.605 10.727 1.00 15.00 O ATOM 564 CB ALA A 205 11.546 3.018 8.588 1.00 15.00 C ATOM 565 OXT ALA A 205 10.760 4.210 10.886 1.00 15.00 O ATOM 0 H ALA A 205 8.854 3.457 7.182 1.00 15.00 H new ATOM 0 HA ALA A 205 9.609 2.157 8.817 1.00 15.00 H new ATOM 0 HB1 ALA A 205 12.005 2.394 9.355 1.00 15.00 H new ATOM 0 HB2 ALA A 205 11.696 2.560 7.610 1.00 15.00 H new ATOM 0 HB3 ALA A 205 12.007 4.006 8.600 1.00 15.00 H new TER 571 ALA A 205 ATOM 572 N SER B 201 -6.183 -4.454 -13.762 1.00 15.00 N ATOM 573 CA SER B 201 -6.477 -3.020 -13.969 1.00 15.00 C ATOM 574 C SER B 201 -7.461 -2.508 -12.917 1.00 15.00 C ATOM 575 O SER B 201 -7.859 -1.343 -12.936 1.00 15.00 O ATOM 576 CB SER B 201 -7.060 -2.817 -15.368 1.00 15.00 C ATOM 577 OG SER B 201 -6.242 -3.425 -16.361 1.00 15.00 O ATOM 0 HA SER B 201 -5.549 -2.456 -13.872 1.00 15.00 H new ATOM 0 HB2 SER B 201 -8.064 -3.240 -15.411 1.00 15.00 H new ATOM 0 HB3 SER B 201 -7.154 -1.751 -15.574 1.00 15.00 H new ATOM 0 HG SER B 201 -5.852 -4.250 -16.003 1.00 15.00 H new HETATM 585 N TPO B 202 -7.839 -3.379 -11.993 1.00 15.00 N HETATM 586 CA TPO B 202 -8.816 -3.045 -10.973 1.00 15.00 C HETATM 587 CB TPO B 202 -9.624 -4.295 -10.567 1.00 15.00 C HETATM 588 CG2 TPO B 202 -10.836 -3.914 -9.729 1.00 15.00 C HETATM 589 OG1 TPO B 202 -10.056 -5.006 -11.745 1.00 15.00 O HETATM 590 P TPO B 202 -9.117 -6.048 -12.566 1.00 15.00 P HETATM 591 O1P TPO B 202 -7.922 -6.322 -11.772 1.00 15.00 O HETATM 592 O2P TPO B 202 -9.871 -7.278 -12.816 1.00 15.00 O HETATM 593 O3P TPO B 202 -8.738 -5.422 -13.834 1.00 15.00 O HETATM 594 C TPO B 202 -8.121 -2.458 -9.746 1.00 15.00 C HETATM 595 O TPO B 202 -7.092 -2.971 -9.299 1.00 15.00 O HETATM 0 HG23 TPO B 202 -10.507 -3.403 -8.825 1.00 15.00 H new HETATM 0 HG22 TPO B 202 -11.483 -3.252 -10.305 1.00 15.00 H new HETATM 0 HG21 TPO B 202 -11.387 -4.814 -9.457 1.00 15.00 H new HETATM 0 HB TPO B 202 -8.977 -4.937 -9.969 1.00 15.00 H new HETATM 0 HA TPO B 202 -9.500 -2.303 -11.384 1.00 15.00 H new HETATM 0 H TPO B 202 -7.767 -4.337 -12.336 1.00 15.00 H new ATOM 602 N TYR B 203 -8.675 -1.375 -9.221 1.00 15.00 N ATOM 603 CA TYR B 203 -8.107 -0.704 -8.063 1.00 15.00 C ATOM 604 C TYR B 203 -8.748 -1.241 -6.787 1.00 15.00 C ATOM 605 O TYR B 203 -9.971 -1.369 -6.715 1.00 15.00 O ATOM 606 CB TYR B 203 -8.339 0.806 -8.183 1.00 15.00 C ATOM 607 CG TYR B 203 -7.533 1.639 -7.208 1.00 15.00 C ATOM 608 CD1 TYR B 203 -6.234 2.027 -7.512 1.00 15.00 C ATOM 609 CD2 TYR B 203 -8.070 2.047 -5.992 1.00 15.00 C ATOM 610 CE1 TYR B 203 -5.497 2.797 -6.635 1.00 15.00 C ATOM 611 CE2 TYR B 203 -7.339 2.815 -5.110 1.00 15.00 C ATOM 612 CZ TYR B 203 -6.054 3.186 -5.437 1.00 15.00 C ATOM 613 OH TYR B 203 -5.325 3.958 -4.571 1.00 15.00 O ATOM 0 H TYR B 203 -9.524 -0.940 -9.583 1.00 15.00 H new ATOM 0 HA TYR B 203 -7.035 -0.895 -8.020 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -8.096 1.120 -9.198 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -9.398 1.012 -8.030 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -5.794 1.721 -8.450 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -9.078 1.757 -5.734 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -4.489 3.093 -6.887 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -7.771 3.123 -4.170 1.00 15.00 H new ATOM 0 HH TYR B 203 -5.810 4.047 -3.724 1.00 15.00 H new ATOM 623 N PRO B 204 -7.935 -1.564 -5.765 1.00 15.00 N ATOM 624 CA PRO B 204 -8.439 -2.082 -4.485 1.00 15.00 C ATOM 625 C PRO B 204 -9.210 -1.029 -3.678 1.00 15.00 C ATOM 626 O PRO B 204 -9.574 0.028 -4.194 1.00 15.00 O ATOM 627 CB PRO B 204 -7.167 -2.500 -3.744 1.00 15.00 C ATOM 628 CG PRO B 204 -6.092 -1.655 -4.333 1.00 15.00 C ATOM 629 CD PRO B 204 -6.464 -1.463 -5.777 1.00 15.00 C ATOM 0 HA PRO B 204 -9.151 -2.894 -4.633 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.260 -2.331 -2.671 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -6.958 -3.561 -3.883 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -6.021 -0.697 -3.817 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -5.120 -2.139 -4.241 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -6.130 -0.496 -6.153 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -6.014 -2.225 -6.413 1.00 15.00 H new ATOM 637 N HIS B 205 -9.455 -1.328 -2.411 1.00 15.00 N ATOM 638 CA HIS B 205 -10.228 -0.445 -1.548 1.00 15.00 C ATOM 639 C HIS B 205 -9.515 -0.247 -0.215 1.00 15.00 C ATOM 640 O HIS B 205 -8.907 -1.181 0.314 1.00 15.00 O ATOM 641 CB HIS B 205 -11.628 -1.033 -1.328 1.00 15.00 C ATOM 642 CG HIS B 205 -12.448 -0.313 -0.299 1.00 15.00 C ATOM 643 ND1 HIS B 205 -12.618 1.058 -0.279 1.00 15.00 N ATOM 644 CD2 HIS B 205 -13.138 -0.788 0.762 1.00 15.00 C ATOM 645 CE1 HIS B 205 -13.376 1.388 0.749 1.00 15.00 C ATOM 646 NE2 HIS B 205 -13.705 0.287 1.395 1.00 15.00 N ATOM 0 H HIS B 205 -9.128 -2.180 -1.955 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.325 0.528 -2.029 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -12.166 -1.023 -2.276 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.528 -2.077 -1.030 1.00 15.00 H new ATOM 0 HD1 HIS B 205 -12.220 1.712 -0.953 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.226 -1.823 1.056 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -13.676 2.390 1.016 1.00 15.00 H new HETATM 655 N SEP B 206 -9.608 0.964 0.322 1.00 15.00 N HETATM 656 CA SEP B 206 -8.991 1.290 1.595 1.00 15.00 C HETATM 657 CB SEP B 206 -9.215 2.770 1.928 1.00 15.00 C HETATM 658 OG SEP B 206 -10.515 3.197 1.568 1.00 15.00 O HETATM 659 C SEP B 206 -9.507 0.384 2.713 1.00 15.00 C HETATM 660 O SEP B 206 -10.707 0.109 2.813 1.00 15.00 O HETATM 661 P SEP B 206 -10.825 4.086 0.248 1.00 15.00 P HETATM 662 O1P SEP B 206 -10.987 3.174 -0.892 1.00 15.00 O HETATM 663 O2P SEP B 206 -9.710 5.007 0.023 1.00 15.00 O HETATM 664 O3P SEP B 206 -12.056 4.850 0.464 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.062 2.930 2.995 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.475 3.376 1.406 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.918 1.115 1.510 1.00 15.00 H new HETATM 0 H SEP B 206 -10.100 1.685 -0.206 1.00 15.00 H new ATOM 669 N PRO B 207 -8.588 -0.076 3.576 1.00 15.00 N ATOM 670 CA PRO B 207 -8.893 -0.990 4.681 1.00 15.00 C ATOM 671 C PRO B 207 -9.910 -0.414 5.665 1.00 15.00 C ATOM 672 O PRO B 207 -10.446 -1.136 6.506 1.00 15.00 O ATOM 673 CB PRO B 207 -7.550 -1.223 5.379 1.00 15.00 C ATOM 674 CG PRO B 207 -6.502 -0.696 4.462 1.00 15.00 C ATOM 675 CD PRO B 207 -7.162 0.281 3.533 1.00 15.00 C ATOM 0 HA PRO B 207 -9.347 -1.908 4.307 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.518 -0.710 6.340 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.395 -2.283 5.578 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.707 -0.210 5.028 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -6.042 -1.508 3.900 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.000 1.309 3.858 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.763 0.199 2.522 1.00 15.00 H new ATOM 683 N THR B 208 -10.148 0.886 5.584 1.00 15.00 N ATOM 684 CA THR B 208 -11.076 1.541 6.482 1.00 15.00 C ATOM 685 C THR B 208 -12.497 1.536 5.907 1.00 15.00 C ATOM 686 O THR B 208 -13.227 0.552 6.058 1.00 15.00 O ATOM 687 CB THR B 208 -10.629 2.990 6.772 1.00 15.00 C ATOM 688 OG1 THR B 208 -10.187 3.613 5.555 1.00 15.00 O ATOM 689 CG2 THR B 208 -9.508 3.022 7.800 1.00 15.00 C ATOM 0 H THR B 208 -9.709 1.506 4.903 1.00 15.00 H new ATOM 0 HA THR B 208 -11.080 0.982 7.417 1.00 15.00 H new ATOM 0 HB THR B 208 -11.481 3.536 7.177 1.00 15.00 H new ATOM 0 HG1 THR B 208 -9.905 4.533 5.742 1.00 15.00 H new ATOM 0 HG21 THR B 208 -9.213 4.055 7.985 1.00 15.00 H new ATOM 0 HG22 THR B 208 -9.854 2.572 8.730 1.00 15.00 H new ATOM 0 HG23 THR B 208 -8.652 2.462 7.423 1.00 15.00 H new ATOM 697 N SER B 209 -12.871 2.609 5.221 1.00 15.00 N ATOM 698 CA SER B 209 -14.215 2.754 4.668 1.00 15.00 C ATOM 699 C SER B 209 -14.230 3.858 3.620 1.00 15.00 C ATOM 700 O SER B 209 -13.771 4.975 3.938 1.00 15.00 O ATOM 701 CB SER B 209 -15.231 3.075 5.772 1.00 15.00 C ATOM 702 OG SER B 209 -15.322 2.017 6.715 1.00 15.00 O ATOM 703 OXT SER B 209 -14.709 3.614 2.494 1.00 15.00 O ATOM 0 H SER B 209 -12.256 3.400 5.032 1.00 15.00 H new ATOM 0 HA SER B 209 -14.496 1.808 4.204 1.00 15.00 H new ATOM 0 HB2 SER B 209 -14.940 3.994 6.281 1.00 15.00 H new ATOM 0 HB3 SER B 209 -16.210 3.253 5.327 1.00 15.00 H new ATOM 0 HG SER B 209 -14.835 1.236 6.378 1.00 15.00 H new TER 709 SER B 209