USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 493 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 LYS NZ :NH3+ 178:sc= 1.08 (180deg=-0.0597) USER MOD Set 1.2: A 43 ASN : amide:sc= -0.747 K(o=0.33,f=-8.9!) USER MOD Set 2.1: A 28 ASN : amide:sc= 0.121 K(o=-0.06,f=-1.6) USER MOD Set 2.2: A 30 HIS : no HE2:sc= -0.182 K(o=-0.06,f=-3) USER MOD Set 3.1: A 12 THR OG1 : rot 69:sc= 1.83 USER MOD Set 3.2: A 52 LYS NZ :NH3+ 153:sc= 2.21 (180deg=-1.02) USER MOD Single : A 16 THR OG1 : rot 51:sc= 0.474 USER MOD Single : A 19 ASN : amide:sc= 0.78 K(o=0.78,f=-5!) USER MOD Single : A 21 MET CE :methyl -147:sc= 0 (180deg=-0.447) USER MOD Single : A 23 LYS NZ :NH3+ -179:sc= -0.599 (180deg=-0.655) USER MOD Single : A 35 HIS : no HE2:sc= -1.02 K(o=0.25,f=-6.2!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -60:sc= 1.04 USER MOD Single : A 57 MET CE :methyl -173:sc= -2.19 (180deg=-2.4!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 6 7.828 -9.951 5.812 1.00 0.00 N ATOM 82 CA VAL A 6 7.229 -8.676 5.681 1.00 0.00 C ATOM 83 C VAL A 6 6.243 -8.973 4.599 1.00 0.00 C ATOM 84 O VAL A 6 6.425 -9.969 3.900 1.00 0.00 O ATOM 85 CB VAL A 6 8.252 -7.589 5.178 1.00 0.00 C ATOM 86 CG1 VAL A 6 7.606 -6.208 5.082 1.00 0.00 C ATOM 87 CG2 VAL A 6 9.478 -7.523 6.077 1.00 0.00 C ATOM 0 HA VAL A 6 6.825 -8.275 6.611 1.00 0.00 H new ATOM 0 HB VAL A 6 8.566 -7.892 4.179 1.00 0.00 H new ATOM 0 HG11 VAL A 6 8.343 -5.485 4.732 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.772 -6.244 4.381 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.242 -5.908 6.064 1.00 0.00 H new ATOM 0 HG21 VAL A 6 10.164 -6.763 5.702 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.172 -7.267 7.091 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.978 -8.492 6.083 1.00 0.00 H new ATOM 97 N ILE A 7 5.235 -8.221 4.447 1.00 0.00 N ATOM 98 CA ILE A 7 4.297 -8.548 3.426 1.00 0.00 C ATOM 99 C ILE A 7 4.523 -7.626 2.273 1.00 0.00 C ATOM 100 O ILE A 7 4.400 -6.404 2.411 1.00 0.00 O ATOM 101 CB ILE A 7 2.840 -8.398 3.918 1.00 0.00 C ATOM 102 CG1 ILE A 7 2.605 -9.184 5.215 1.00 0.00 C ATOM 103 CG2 ILE A 7 1.863 -8.848 2.842 1.00 0.00 C ATOM 104 CD1 ILE A 7 2.830 -10.681 5.110 1.00 0.00 C ATOM 0 H ILE A 7 5.026 -7.387 4.996 1.00 0.00 H new ATOM 0 HA ILE A 7 4.444 -9.588 3.136 1.00 0.00 H new ATOM 0 HB ILE A 7 2.668 -7.342 4.129 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.264 -8.786 5.987 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.582 -9.008 5.548 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.842 -8.735 3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.999 -8.238 1.949 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.047 -9.894 2.598 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.639 -11.146 6.077 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.153 -11.099 4.366 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.860 -10.874 4.812 1.00 0.00 H new ATOM 116 N GLU A 8 4.889 -8.196 1.167 1.00 0.00 N ATOM 117 CA GLU A 8 5.124 -7.458 -0.021 1.00 0.00 C ATOM 118 C GLU A 8 3.905 -7.625 -0.917 1.00 0.00 C ATOM 119 O GLU A 8 3.589 -8.737 -1.344 1.00 0.00 O ATOM 120 CB GLU A 8 6.381 -8.000 -0.762 1.00 0.00 C ATOM 121 CG GLU A 8 7.640 -8.229 0.109 1.00 0.00 C ATOM 122 CD GLU A 8 7.687 -9.596 0.825 1.00 0.00 C ATOM 123 OE1 GLU A 8 6.646 -10.305 0.883 1.00 0.00 O ATOM 124 OE2 GLU A 8 8.798 -9.979 1.329 1.00 0.00 O ATOM 0 H GLU A 8 5.033 -9.201 1.069 1.00 0.00 H new ATOM 0 HA GLU A 8 5.294 -6.409 0.222 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.117 -8.944 -1.239 1.00 0.00 H new ATOM 0 HB3 GLU A 8 6.637 -7.301 -1.558 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.524 -8.133 -0.521 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.696 -7.439 0.858 1.00 0.00 H new ATOM 131 N LEU A 9 3.214 -6.538 -1.173 1.00 0.00 N ATOM 132 CA LEU A 9 2.024 -6.542 -2.005 1.00 0.00 C ATOM 133 C LEU A 9 1.976 -5.283 -2.822 1.00 0.00 C ATOM 134 O LEU A 9 2.637 -4.320 -2.505 1.00 0.00 O ATOM 135 CB LEU A 9 0.728 -6.671 -1.173 1.00 0.00 C ATOM 136 CG LEU A 9 0.451 -8.029 -0.510 1.00 0.00 C ATOM 137 CD1 LEU A 9 -0.796 -7.952 0.350 1.00 0.00 C ATOM 138 CD2 LEU A 9 0.285 -9.119 -1.563 1.00 0.00 C ATOM 0 H LEU A 9 3.460 -5.618 -0.809 1.00 0.00 H new ATOM 0 HA LEU A 9 2.083 -7.413 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.752 -5.912 -0.391 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.115 -6.434 -1.822 1.00 0.00 H new ATOM 0 HG LEU A 9 1.304 -8.279 0.121 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.979 -8.922 0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.657 -7.200 1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.650 -7.679 -0.270 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.090 -10.072 -1.072 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.551 -8.869 -2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.197 -9.196 -2.154 1.00 0.00 H new ATOM 150 N GLU A 10 1.217 -5.302 -3.858 1.00 0.00 N ATOM 151 CA GLU A 10 1.077 -4.167 -4.726 1.00 0.00 C ATOM 152 C GLU A 10 -0.352 -3.650 -4.623 1.00 0.00 C ATOM 153 O GLU A 10 -1.282 -4.438 -4.344 1.00 0.00 O ATOM 154 CB GLU A 10 1.374 -4.600 -6.155 1.00 0.00 C ATOM 155 CG GLU A 10 1.154 -3.527 -7.185 1.00 0.00 C ATOM 156 CD GLU A 10 2.184 -2.432 -7.199 1.00 0.00 C ATOM 157 OE1 GLU A 10 3.295 -2.630 -6.672 1.00 0.00 O ATOM 158 OE2 GLU A 10 1.876 -1.361 -7.766 1.00 0.00 O ATOM 0 H GLU A 10 0.664 -6.112 -4.139 1.00 0.00 H new ATOM 0 HA GLU A 10 1.771 -3.377 -4.440 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.409 -4.936 -6.213 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.747 -5.457 -6.400 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.128 -3.992 -8.171 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.174 -3.080 -7.017 1.00 0.00 H new ATOM 165 N GLY A 11 -0.536 -2.364 -4.819 1.00 0.00 N ATOM 166 CA GLY A 11 -1.850 -1.813 -4.791 1.00 0.00 C ATOM 167 C GLY A 11 -1.996 -0.664 -5.754 1.00 0.00 C ATOM 168 O GLY A 11 -1.040 -0.285 -6.440 1.00 0.00 O ATOM 0 H GLY A 11 0.210 -1.692 -4.998 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.575 -2.589 -5.038 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.080 -1.472 -3.781 1.00 0.00 H new ATOM 172 N THR A 12 -3.170 -0.133 -5.834 1.00 0.00 N ATOM 173 CA THR A 12 -3.459 0.981 -6.682 1.00 0.00 C ATOM 174 C THR A 12 -4.079 2.081 -5.818 1.00 0.00 C ATOM 175 O THR A 12 -5.027 1.838 -5.093 1.00 0.00 O ATOM 176 CB THR A 12 -4.457 0.551 -7.770 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.968 -0.655 -8.414 1.00 0.00 O ATOM 178 CG2 THR A 12 -4.604 1.651 -8.815 1.00 0.00 C ATOM 0 H THR A 12 -3.974 -0.466 -5.302 1.00 0.00 H new ATOM 0 HA THR A 12 -2.550 1.344 -7.162 1.00 0.00 H new ATOM 0 HB THR A 12 -5.427 0.365 -7.310 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.013 -1.404 -7.783 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.313 1.334 -9.580 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.968 2.561 -8.337 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.636 1.846 -9.277 1.00 0.00 H new ATOM 186 N VAL A 13 -3.536 3.264 -5.872 1.00 0.00 N ATOM 187 CA VAL A 13 -4.014 4.338 -5.010 1.00 0.00 C ATOM 188 C VAL A 13 -5.145 5.144 -5.623 1.00 0.00 C ATOM 189 O VAL A 13 -5.071 5.539 -6.778 1.00 0.00 O ATOM 190 CB VAL A 13 -2.863 5.226 -4.463 1.00 0.00 C ATOM 191 CG1 VAL A 13 -1.956 5.665 -5.561 1.00 0.00 C ATOM 192 CG2 VAL A 13 -3.380 6.427 -3.680 1.00 0.00 C ATOM 0 H VAL A 13 -2.769 3.520 -6.493 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.451 3.844 -4.142 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.293 4.609 -3.768 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.160 6.285 -5.149 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.521 4.791 -6.045 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.523 6.241 -6.293 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.537 7.016 -3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.002 7.044 -4.329 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.971 6.081 -2.832 1.00 0.00 H new ATOM 202 N LEU A 14 -6.185 5.366 -4.846 1.00 0.00 N ATOM 203 CA LEU A 14 -7.341 6.105 -5.310 1.00 0.00 C ATOM 204 C LEU A 14 -7.357 7.528 -4.778 1.00 0.00 C ATOM 205 O LEU A 14 -7.647 8.454 -5.520 1.00 0.00 O ATOM 206 CB LEU A 14 -8.678 5.405 -4.952 1.00 0.00 C ATOM 207 CG LEU A 14 -9.036 4.096 -5.693 1.00 0.00 C ATOM 208 CD1 LEU A 14 -8.116 2.950 -5.319 1.00 0.00 C ATOM 209 CD2 LEU A 14 -10.486 3.719 -5.439 1.00 0.00 C ATOM 0 H LEU A 14 -6.253 5.042 -3.881 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.251 6.135 -6.396 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.666 5.191 -3.883 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.484 6.118 -5.126 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.898 4.283 -6.758 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.410 2.054 -5.866 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.089 3.210 -5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.188 2.761 -4.248 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.720 2.795 -5.968 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.642 3.574 -4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.137 4.517 -5.796 1.00 0.00 H new ATOM 221 N ASP A 15 -6.981 7.717 -3.524 1.00 0.00 N ATOM 222 CA ASP A 15 -7.138 9.041 -2.906 1.00 0.00 C ATOM 223 C ASP A 15 -5.870 9.533 -2.269 1.00 0.00 C ATOM 224 O ASP A 15 -4.994 8.743 -1.865 1.00 0.00 O ATOM 225 CB ASP A 15 -8.200 9.037 -1.802 1.00 0.00 C ATOM 226 CG ASP A 15 -9.589 8.634 -2.242 1.00 0.00 C ATOM 227 OD1 ASP A 15 -10.345 9.510 -2.690 1.00 0.00 O ATOM 228 OD2 ASP A 15 -9.929 7.438 -2.093 1.00 0.00 O ATOM 0 H ASP A 15 -6.576 7.000 -2.922 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.431 9.695 -3.728 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.876 8.359 -1.012 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.250 10.035 -1.366 1.00 0.00 H new ATOM 233 N THR A 16 -5.801 10.830 -2.133 1.00 0.00 N ATOM 234 CA THR A 16 -4.739 11.513 -1.458 1.00 0.00 C ATOM 235 C THR A 16 -5.230 11.874 -0.062 1.00 0.00 C ATOM 236 O THR A 16 -6.167 12.668 0.082 1.00 0.00 O ATOM 237 CB THR A 16 -4.402 12.807 -2.219 1.00 0.00 C ATOM 238 OG1 THR A 16 -5.625 13.490 -2.546 1.00 0.00 O ATOM 239 CG2 THR A 16 -3.643 12.511 -3.489 1.00 0.00 C ATOM 0 H THR A 16 -6.512 11.460 -2.505 1.00 0.00 H new ATOM 0 HA THR A 16 -3.852 10.882 -1.406 1.00 0.00 H new ATOM 0 HB THR A 16 -3.774 13.430 -1.582 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.176 13.578 -1.740 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.419 13.445 -4.005 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.712 11.999 -3.246 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.249 11.876 -4.135 1.00 0.00 H new ATOM 247 N LEU A 17 -4.642 11.296 0.946 1.00 0.00 N ATOM 248 CA LEU A 17 -5.098 11.526 2.289 1.00 0.00 C ATOM 249 C LEU A 17 -4.169 12.514 3.009 1.00 0.00 C ATOM 250 O LEU A 17 -2.976 12.618 2.678 1.00 0.00 O ATOM 251 CB LEU A 17 -5.202 10.206 3.077 1.00 0.00 C ATOM 252 CG LEU A 17 -6.120 9.099 2.521 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.245 7.986 3.535 1.00 0.00 C ATOM 254 CD2 LEU A 17 -7.493 9.643 2.144 1.00 0.00 C ATOM 0 H LEU A 17 -3.847 10.663 0.865 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.096 11.962 2.236 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.198 9.792 3.168 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.541 10.445 4.085 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.669 8.706 1.610 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.894 7.205 3.140 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.259 7.569 3.741 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.672 8.380 4.457 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.111 8.833 1.756 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.969 10.073 3.026 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.382 10.413 1.380 1.00 0.00 H new ATOM 266 N PRO A 18 -4.708 13.296 3.965 1.00 0.00 N ATOM 267 CA PRO A 18 -3.916 14.242 4.754 1.00 0.00 C ATOM 268 C PRO A 18 -2.721 13.579 5.468 1.00 0.00 C ATOM 269 O PRO A 18 -2.737 12.378 5.763 1.00 0.00 O ATOM 270 CB PRO A 18 -4.915 14.778 5.788 1.00 0.00 C ATOM 271 CG PRO A 18 -6.247 14.589 5.161 1.00 0.00 C ATOM 272 CD PRO A 18 -6.141 13.341 4.337 1.00 0.00 C ATOM 0 HA PRO A 18 -3.475 15.011 4.121 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.840 14.234 6.730 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.728 15.828 6.011 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.025 14.492 5.918 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.511 15.445 4.541 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.437 12.459 4.904 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.783 13.384 3.457 1.00 0.00 H new ATOM 280 N ASN A 19 -1.675 14.380 5.695 1.00 0.00 N ATOM 281 CA ASN A 19 -0.439 13.967 6.406 1.00 0.00 C ATOM 282 C ASN A 19 0.404 13.006 5.550 1.00 0.00 C ATOM 283 O ASN A 19 1.290 12.294 6.052 1.00 0.00 O ATOM 284 CB ASN A 19 -0.754 13.371 7.811 1.00 0.00 C ATOM 285 CG ASN A 19 0.487 13.190 8.692 1.00 0.00 C ATOM 286 OD1 ASN A 19 1.481 13.925 8.562 1.00 0.00 O ATOM 287 ND2 ASN A 19 0.442 12.233 9.589 1.00 0.00 N ATOM 0 H ASN A 19 -1.653 15.353 5.388 1.00 0.00 H new ATOM 0 HA ASN A 19 0.159 14.863 6.570 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.461 14.024 8.323 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.244 12.406 7.686 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.239 12.074 10.206 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.390 11.648 9.669 1.00 0.00 H new ATOM 294 N ALA A 20 0.159 13.052 4.246 1.00 0.00 N ATOM 295 CA ALA A 20 0.865 12.239 3.239 1.00 0.00 C ATOM 296 C ALA A 20 0.542 10.761 3.406 1.00 0.00 C ATOM 297 O ALA A 20 1.404 9.876 3.226 1.00 0.00 O ATOM 298 CB ALA A 20 2.376 12.494 3.263 1.00 0.00 C ATOM 0 H ALA A 20 -0.549 13.665 3.842 1.00 0.00 H new ATOM 0 HA ALA A 20 0.507 12.547 2.257 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.861 11.877 2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.571 13.546 3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.772 12.241 4.247 1.00 0.00 H new ATOM 304 N MET A 21 -0.686 10.503 3.757 1.00 0.00 N ATOM 305 CA MET A 21 -1.191 9.162 3.839 1.00 0.00 C ATOM 306 C MET A 21 -1.930 8.983 2.536 1.00 0.00 C ATOM 307 O MET A 21 -2.300 9.964 1.904 1.00 0.00 O ATOM 308 CB MET A 21 -2.184 9.033 4.995 1.00 0.00 C ATOM 309 CG MET A 21 -2.355 7.641 5.583 1.00 0.00 C ATOM 310 SD MET A 21 -0.866 7.015 6.380 1.00 0.00 S ATOM 311 CE MET A 21 -1.450 5.436 6.991 1.00 0.00 C ATOM 0 H MET A 21 -1.369 11.222 3.996 1.00 0.00 H new ATOM 0 HA MET A 21 -0.402 8.429 4.004 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.869 9.705 5.793 1.00 0.00 H new ATOM 0 HB3 MET A 21 -3.158 9.381 4.650 1.00 0.00 H new ATOM 0 HG2 MET A 21 -3.167 7.659 6.310 1.00 0.00 H new ATOM 0 HG3 MET A 21 -2.651 6.953 4.791 1.00 0.00 H new ATOM 0 HE1 MET A 21 -0.944 5.199 7.927 1.00 0.00 H new ATOM 0 HE2 MET A 21 -2.525 5.487 7.162 1.00 0.00 H new ATOM 0 HE3 MET A 21 -1.236 4.660 6.256 1.00 0.00 H new ATOM 321 N PHE A 22 -2.126 7.814 2.118 1.00 0.00 N ATOM 322 CA PHE A 22 -2.804 7.581 0.868 1.00 0.00 C ATOM 323 C PHE A 22 -3.763 6.454 1.010 1.00 0.00 C ATOM 324 O PHE A 22 -3.517 5.516 1.788 1.00 0.00 O ATOM 325 CB PHE A 22 -1.811 7.315 -0.284 1.00 0.00 C ATOM 326 CG PHE A 22 -1.072 8.543 -0.770 1.00 0.00 C ATOM 327 CD1 PHE A 22 0.039 9.023 -0.098 1.00 0.00 C ATOM 328 CD2 PHE A 22 -1.499 9.217 -1.897 1.00 0.00 C ATOM 329 CE1 PHE A 22 0.703 10.149 -0.541 1.00 0.00 C ATOM 330 CE2 PHE A 22 -0.837 10.339 -2.341 1.00 0.00 C ATOM 331 CZ PHE A 22 0.265 10.806 -1.663 1.00 0.00 C ATOM 0 H PHE A 22 -1.833 6.970 2.610 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.356 8.486 0.613 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.082 6.574 0.045 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.354 6.878 -1.122 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.391 8.510 0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.363 8.859 -2.437 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.567 10.513 -0.005 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.184 10.854 -3.224 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.783 11.687 -2.013 1.00 0.00 H new ATOM 341 N LYS A 23 -4.867 6.543 0.307 1.00 0.00 N ATOM 342 CA LYS A 23 -5.829 5.488 0.337 1.00 0.00 C ATOM 343 C LYS A 23 -5.562 4.625 -0.848 1.00 0.00 C ATOM 344 O LYS A 23 -5.809 5.017 -2.005 1.00 0.00 O ATOM 345 CB LYS A 23 -7.260 5.991 0.302 1.00 0.00 C ATOM 346 CG LYS A 23 -8.249 4.897 0.641 1.00 0.00 C ATOM 347 CD LYS A 23 -9.680 5.350 0.516 1.00 0.00 C ATOM 348 CE LYS A 23 -10.618 4.282 1.041 1.00 0.00 C ATOM 349 NZ LYS A 23 -10.398 2.973 0.398 1.00 0.00 N ATOM 0 H LYS A 23 -5.113 7.334 -0.287 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.728 4.940 1.274 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.373 6.814 1.007 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.482 6.387 -0.689 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.083 4.045 -0.018 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.069 4.552 1.659 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.825 6.276 1.072 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.911 5.565 -0.527 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.483 4.182 2.118 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.649 4.595 0.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.075 2.281 0.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.536 3.063 -0.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.428 2.650 0.590 1.00 0.00 H new ATOM 363 N VAL A 24 -4.999 3.514 -0.587 1.00 0.00 N ATOM 364 CA VAL A 24 -4.598 2.626 -1.622 1.00 0.00 C ATOM 365 C VAL A 24 -5.434 1.366 -1.561 1.00 0.00 C ATOM 366 O VAL A 24 -5.636 0.814 -0.511 1.00 0.00 O ATOM 367 CB VAL A 24 -3.074 2.277 -1.511 1.00 0.00 C ATOM 368 CG1 VAL A 24 -2.561 1.505 -2.709 1.00 0.00 C ATOM 369 CG2 VAL A 24 -2.219 3.513 -1.234 1.00 0.00 C ATOM 0 H VAL A 24 -4.797 3.183 0.357 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.756 3.118 -2.582 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.980 1.616 -0.649 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.500 1.291 -2.577 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.111 0.569 -2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.702 2.099 -3.612 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.171 3.222 -1.165 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.344 4.231 -2.045 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.532 3.969 -0.294 1.00 0.00 H new ATOM 379 N GLU A 25 -5.945 0.950 -2.660 1.00 0.00 N ATOM 380 CA GLU A 25 -6.644 -0.287 -2.703 1.00 0.00 C ATOM 381 C GLU A 25 -5.757 -1.329 -3.305 1.00 0.00 C ATOM 382 O GLU A 25 -5.211 -1.143 -4.389 1.00 0.00 O ATOM 383 CB GLU A 25 -7.979 -0.207 -3.452 1.00 0.00 C ATOM 384 CG GLU A 25 -9.208 -0.041 -2.553 1.00 0.00 C ATOM 385 CD GLU A 25 -9.282 1.270 -1.787 1.00 0.00 C ATOM 386 OE1 GLU A 25 -8.556 1.453 -0.795 1.00 0.00 O ATOM 387 OE2 GLU A 25 -10.135 2.120 -2.119 1.00 0.00 O ATOM 0 H GLU A 25 -5.894 1.448 -3.549 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.899 -0.555 -1.678 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.940 0.630 -4.149 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.101 -1.112 -4.048 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.103 -0.134 -3.169 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.227 -0.862 -1.837 1.00 0.00 H new ATOM 394 N LEU A 26 -5.558 -2.389 -2.579 1.00 0.00 N ATOM 395 CA LEU A 26 -4.778 -3.506 -3.059 1.00 0.00 C ATOM 396 C LEU A 26 -5.488 -4.160 -4.216 1.00 0.00 C ATOM 397 O LEU A 26 -6.714 -4.061 -4.335 1.00 0.00 O ATOM 398 CB LEU A 26 -4.574 -4.562 -1.960 1.00 0.00 C ATOM 399 CG LEU A 26 -3.666 -4.199 -0.793 1.00 0.00 C ATOM 400 CD1 LEU A 26 -3.663 -5.319 0.237 1.00 0.00 C ATOM 401 CD2 LEU A 26 -2.256 -3.960 -1.288 1.00 0.00 C ATOM 0 H LEU A 26 -5.929 -2.510 -1.637 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.806 -3.122 -3.368 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.553 -4.820 -1.556 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.175 -5.462 -2.429 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.042 -3.288 -0.328 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.010 -5.048 1.067 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.676 -5.475 0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.301 -6.237 -0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.614 -3.701 -0.446 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.880 -4.864 -1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.257 -3.142 -2.009 1.00 0.00 H new ATOM 413 N GLU A 27 -4.739 -4.905 -5.007 1.00 0.00 N ATOM 414 CA GLU A 27 -5.279 -5.661 -6.158 1.00 0.00 C ATOM 415 C GLU A 27 -6.268 -6.751 -5.638 1.00 0.00 C ATOM 416 O GLU A 27 -6.998 -7.381 -6.384 1.00 0.00 O ATOM 417 CB GLU A 27 -4.118 -6.340 -6.906 1.00 0.00 C ATOM 418 CG GLU A 27 -2.856 -5.472 -7.074 1.00 0.00 C ATOM 419 CD GLU A 27 -3.050 -4.182 -7.859 1.00 0.00 C ATOM 420 OE1 GLU A 27 -3.539 -3.175 -7.291 1.00 0.00 O ATOM 421 OE2 GLU A 27 -2.635 -4.127 -9.029 1.00 0.00 O ATOM 0 H GLU A 27 -3.733 -5.014 -4.882 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.803 -4.983 -6.832 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.846 -7.251 -6.373 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.468 -6.641 -7.893 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.474 -5.221 -6.084 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.090 -6.067 -7.570 1.00 0.00 H new ATOM 428 N ASN A 28 -6.241 -6.930 -4.322 1.00 0.00 N ATOM 429 CA ASN A 28 -7.087 -7.852 -3.568 1.00 0.00 C ATOM 430 C ASN A 28 -8.483 -7.229 -3.319 1.00 0.00 C ATOM 431 O ASN A 28 -9.385 -7.898 -2.849 1.00 0.00 O ATOM 432 CB ASN A 28 -6.384 -8.097 -2.196 1.00 0.00 C ATOM 433 CG ASN A 28 -7.142 -8.974 -1.174 1.00 0.00 C ATOM 434 OD1 ASN A 28 -7.072 -8.718 0.047 1.00 0.00 O ATOM 435 ND2 ASN A 28 -7.808 -10.011 -1.626 1.00 0.00 N ATOM 0 H ASN A 28 -5.599 -6.412 -3.722 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.223 -8.780 -4.123 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.415 -8.558 -2.388 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.190 -7.128 -1.735 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.286 -10.633 -0.975 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.847 -10.194 -2.629 1.00 0.00 H new ATOM 442 N GLY A 29 -8.655 -5.950 -3.658 1.00 0.00 N ATOM 443 CA GLY A 29 -9.927 -5.284 -3.361 1.00 0.00 C ATOM 444 C GLY A 29 -9.953 -4.816 -1.915 1.00 0.00 C ATOM 445 O GLY A 29 -10.979 -4.432 -1.373 1.00 0.00 O ATOM 0 H GLY A 29 -7.957 -5.370 -4.123 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.064 -4.433 -4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.755 -5.969 -3.544 1.00 0.00 H new ATOM 449 N HIS A 30 -8.800 -4.885 -1.306 1.00 0.00 N ATOM 450 CA HIS A 30 -8.605 -4.569 0.088 1.00 0.00 C ATOM 451 C HIS A 30 -8.263 -3.112 0.153 1.00 0.00 C ATOM 452 O HIS A 30 -7.442 -2.659 -0.628 1.00 0.00 O ATOM 453 CB HIS A 30 -7.386 -5.330 0.558 1.00 0.00 C ATOM 454 CG HIS A 30 -7.279 -5.655 2.016 1.00 0.00 C ATOM 455 ND1 HIS A 30 -7.253 -6.954 2.466 1.00 0.00 N ATOM 456 CD2 HIS A 30 -7.068 -4.876 3.105 1.00 0.00 C ATOM 457 CE1 HIS A 30 -7.031 -6.963 3.763 1.00 0.00 C ATOM 458 NE2 HIS A 30 -6.909 -5.716 4.181 1.00 0.00 N ATOM 0 H HIS A 30 -7.943 -5.171 -1.779 1.00 0.00 H new ATOM 0 HA HIS A 30 -9.483 -4.813 0.686 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.343 -6.267 0.003 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.504 -4.753 0.279 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.385 -7.782 1.885 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.032 -3.797 3.124 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.960 -7.844 4.383 1.00 0.00 H new ATOM 467 N GLU A 31 -8.800 -2.415 1.085 1.00 0.00 N ATOM 468 CA GLU A 31 -8.515 -1.026 1.198 1.00 0.00 C ATOM 469 C GLU A 31 -7.437 -0.918 2.222 1.00 0.00 C ATOM 470 O GLU A 31 -7.456 -1.652 3.240 1.00 0.00 O ATOM 471 CB GLU A 31 -9.793 -0.226 1.581 1.00 0.00 C ATOM 472 CG GLU A 31 -10.227 -0.257 3.048 1.00 0.00 C ATOM 473 CD GLU A 31 -9.676 0.919 3.840 1.00 0.00 C ATOM 474 OE1 GLU A 31 -10.003 2.073 3.486 1.00 0.00 O ATOM 475 OE2 GLU A 31 -8.944 0.698 4.842 1.00 0.00 O ATOM 0 H GLU A 31 -9.443 -2.782 1.786 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.184 -0.595 0.253 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.637 0.815 1.297 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.619 -0.601 0.977 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.316 -0.250 3.102 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.891 -1.188 3.504 1.00 0.00 H new ATOM 482 N ILE A 32 -6.462 -0.142 1.942 1.00 0.00 N ATOM 483 CA ILE A 32 -5.374 0.016 2.832 1.00 0.00 C ATOM 484 C ILE A 32 -4.984 1.471 2.906 1.00 0.00 C ATOM 485 O ILE A 32 -4.983 2.196 1.907 1.00 0.00 O ATOM 486 CB ILE A 32 -4.114 -0.850 2.435 1.00 0.00 C ATOM 487 CG1 ILE A 32 -3.598 -0.457 1.078 1.00 0.00 C ATOM 488 CG2 ILE A 32 -4.445 -2.340 2.435 1.00 0.00 C ATOM 489 CD1 ILE A 32 -2.258 -1.038 0.723 1.00 0.00 C ATOM 0 H ILE A 32 -6.393 0.406 1.084 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.710 -0.341 3.806 1.00 0.00 H new ATOM 0 HB ILE A 32 -3.344 -0.659 3.182 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.323 -0.765 0.325 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.532 0.630 1.030 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.558 -2.910 2.158 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -4.773 -2.640 3.430 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.241 -2.536 1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.967 -0.700 -0.272 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.515 -0.709 1.450 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.319 -2.126 0.733 1.00 0.00 H new ATOM 501 N LEU A 33 -4.689 1.909 4.064 1.00 0.00 N ATOM 502 CA LEU A 33 -4.206 3.228 4.220 1.00 0.00 C ATOM 503 C LEU A 33 -2.743 3.078 4.394 1.00 0.00 C ATOM 504 O LEU A 33 -2.282 2.362 5.295 1.00 0.00 O ATOM 505 CB LEU A 33 -4.853 3.882 5.439 1.00 0.00 C ATOM 506 CG LEU A 33 -6.389 3.877 5.442 1.00 0.00 C ATOM 507 CD1 LEU A 33 -6.935 4.566 6.666 1.00 0.00 C ATOM 508 CD2 LEU A 33 -6.951 4.505 4.181 1.00 0.00 C ATOM 0 H LEU A 33 -4.773 1.373 4.928 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.441 3.868 3.370 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.502 3.371 6.335 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.508 4.914 5.504 1.00 0.00 H new ATOM 0 HG LEU A 33 -6.707 2.835 5.467 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.024 4.546 6.639 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.585 4.051 7.560 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.591 5.600 6.685 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.040 4.484 4.218 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.610 5.538 4.106 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.607 3.945 3.311 1.00 0.00 H new ATOM 520 N ALA A 34 -2.012 3.719 3.571 1.00 0.00 N ATOM 521 CA ALA A 34 -0.599 3.545 3.568 1.00 0.00 C ATOM 522 C ALA A 34 0.079 4.873 3.547 1.00 0.00 C ATOM 523 O ALA A 34 -0.520 5.864 3.148 1.00 0.00 O ATOM 524 CB ALA A 34 -0.195 2.689 2.381 1.00 0.00 C ATOM 0 H ALA A 34 -2.365 4.379 2.878 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.288 3.031 4.477 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.887 2.556 2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.680 1.715 2.453 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.502 3.180 1.457 1.00 0.00 H new ATOM 530 N HIS A 35 1.300 4.917 3.989 1.00 0.00 N ATOM 531 CA HIS A 35 2.000 6.168 4.057 1.00 0.00 C ATOM 532 C HIS A 35 3.200 6.138 3.131 1.00 0.00 C ATOM 533 O HIS A 35 3.869 5.121 2.998 1.00 0.00 O ATOM 534 CB HIS A 35 2.464 6.442 5.493 1.00 0.00 C ATOM 535 CG HIS A 35 2.698 7.897 5.799 1.00 0.00 C ATOM 536 ND1 HIS A 35 3.834 8.592 5.445 1.00 0.00 N ATOM 537 CD2 HIS A 35 1.911 8.790 6.434 1.00 0.00 C ATOM 538 CE1 HIS A 35 3.729 9.833 5.855 1.00 0.00 C ATOM 539 NE2 HIS A 35 2.573 9.982 6.455 1.00 0.00 N ATOM 0 H HIS A 35 1.831 4.107 4.307 1.00 0.00 H new ATOM 0 HA HIS A 35 1.323 6.964 3.747 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.717 6.052 6.185 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.386 5.891 5.676 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.632 8.202 4.943 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.934 8.596 6.850 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.472 10.605 5.721 1.00 0.00 H new ATOM 548 N VAL A 36 3.455 7.236 2.500 1.00 0.00 N ATOM 549 CA VAL A 36 4.608 7.391 1.635 1.00 0.00 C ATOM 550 C VAL A 36 5.845 7.755 2.441 1.00 0.00 C ATOM 551 O VAL A 36 5.728 8.320 3.546 1.00 0.00 O ATOM 552 CB VAL A 36 4.384 8.394 0.492 1.00 0.00 C ATOM 553 CG1 VAL A 36 3.313 7.881 -0.448 1.00 0.00 C ATOM 554 CG2 VAL A 36 4.035 9.782 1.021 1.00 0.00 C ATOM 0 H VAL A 36 2.870 8.069 2.562 1.00 0.00 H new ATOM 0 HA VAL A 36 4.766 6.422 1.162 1.00 0.00 H new ATOM 0 HB VAL A 36 5.317 8.490 -0.063 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.162 8.599 -1.254 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.625 6.925 -0.868 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.380 7.750 0.100 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.884 10.463 0.184 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.121 9.727 1.613 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.850 10.149 1.645 1.00 0.00 H new ATOM 564 N SER A 37 7.003 7.344 1.963 1.00 0.00 N ATOM 565 CA SER A 37 8.258 7.619 2.643 1.00 0.00 C ATOM 566 C SER A 37 8.500 9.133 2.684 1.00 0.00 C ATOM 567 O SER A 37 7.884 9.903 1.920 1.00 0.00 O ATOM 568 CB SER A 37 9.437 6.954 1.913 1.00 0.00 C ATOM 569 OG SER A 37 9.726 7.628 0.694 1.00 0.00 O ATOM 0 H SER A 37 7.103 6.813 1.098 1.00 0.00 H new ATOM 0 HA SER A 37 8.191 7.216 3.653 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.318 6.962 2.555 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.201 5.910 1.708 1.00 0.00 H new ATOM 0 HG SER A 37 10.480 7.189 0.248 1.00 0.00 H new ATOM 575 N GLY A 38 9.371 9.553 3.586 1.00 0.00 N ATOM 576 CA GLY A 38 9.696 10.953 3.740 1.00 0.00 C ATOM 577 C GLY A 38 10.184 11.616 2.455 1.00 0.00 C ATOM 578 O GLY A 38 9.994 12.808 2.282 1.00 0.00 O ATOM 0 H GLY A 38 9.868 8.934 4.227 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.815 11.484 4.100 1.00 0.00 H new ATOM 0 HA3 GLY A 38 10.465 11.056 4.506 1.00 0.00 H new ATOM 582 N LYS A 39 10.741 10.837 1.521 1.00 0.00 N ATOM 583 CA LYS A 39 11.279 11.430 0.308 1.00 0.00 C ATOM 584 C LYS A 39 10.157 11.734 -0.674 1.00 0.00 C ATOM 585 O LYS A 39 10.240 12.663 -1.461 1.00 0.00 O ATOM 586 CB LYS A 39 12.364 10.541 -0.334 1.00 0.00 C ATOM 587 CG LYS A 39 12.972 11.153 -1.592 1.00 0.00 C ATOM 588 CD LYS A 39 14.099 10.320 -2.173 1.00 0.00 C ATOM 589 CE LYS A 39 14.608 10.928 -3.482 1.00 0.00 C ATOM 590 NZ LYS A 39 15.128 12.318 -3.315 1.00 0.00 N ATOM 0 H LYS A 39 10.827 9.823 1.584 1.00 0.00 H new ATOM 0 HA LYS A 39 11.762 12.368 0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.155 10.361 0.394 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.931 9.572 -0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.192 11.273 -2.344 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.347 12.150 -1.359 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.917 10.256 -1.455 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.750 9.303 -2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.399 10.296 -3.887 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.799 10.934 -4.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.490 12.665 -4.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.360 12.939 -2.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.897 12.319 -2.614 1.00 0.00 H new ATOM 604 N ILE A 40 9.110 10.960 -0.595 1.00 0.00 N ATOM 605 CA ILE A 40 7.963 11.122 -1.463 1.00 0.00 C ATOM 606 C ILE A 40 7.096 12.293 -0.969 1.00 0.00 C ATOM 607 O ILE A 40 6.389 12.939 -1.732 1.00 0.00 O ATOM 608 CB ILE A 40 7.156 9.792 -1.538 1.00 0.00 C ATOM 609 CG1 ILE A 40 8.044 8.684 -2.132 1.00 0.00 C ATOM 610 CG2 ILE A 40 5.876 9.945 -2.360 1.00 0.00 C ATOM 611 CD1 ILE A 40 7.402 7.309 -2.165 1.00 0.00 C ATOM 0 H ILE A 40 9.022 10.195 0.074 1.00 0.00 H new ATOM 0 HA ILE A 40 8.298 11.359 -2.473 1.00 0.00 H new ATOM 0 HB ILE A 40 6.858 9.521 -0.525 1.00 0.00 H new ATOM 0 HG12 ILE A 40 8.322 8.965 -3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.966 8.626 -1.553 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.344 8.994 -2.386 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.240 10.704 -1.905 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.130 10.247 -3.376 1.00 0.00 H new ATOM 0 HD11 ILE A 40 8.099 6.592 -2.599 1.00 0.00 H new ATOM 0 HD12 ILE A 40 7.149 7.001 -1.150 1.00 0.00 H new ATOM 0 HD13 ILE A 40 6.496 7.345 -2.769 1.00 0.00 H new ATOM 623 N ARG A 41 7.162 12.561 0.315 1.00 0.00 N ATOM 624 CA ARG A 41 6.439 13.692 0.858 1.00 0.00 C ATOM 625 C ARG A 41 7.219 14.993 0.652 1.00 0.00 C ATOM 626 O ARG A 41 6.672 15.993 0.208 1.00 0.00 O ATOM 627 CB ARG A 41 6.158 13.489 2.358 1.00 0.00 C ATOM 628 CG ARG A 41 5.513 14.699 3.033 1.00 0.00 C ATOM 629 CD ARG A 41 5.271 14.459 4.513 1.00 0.00 C ATOM 630 NE ARG A 41 4.719 15.656 5.184 1.00 0.00 N ATOM 631 CZ ARG A 41 3.922 15.647 6.278 1.00 0.00 C ATOM 632 NH1 ARG A 41 3.489 14.489 6.787 1.00 0.00 N ATOM 633 NH2 ARG A 41 3.547 16.798 6.843 1.00 0.00 N ATOM 0 H ARG A 41 7.699 12.023 0.995 1.00 0.00 H new ATOM 0 HA ARG A 41 5.491 13.764 0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.506 12.625 2.482 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.094 13.258 2.866 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.155 15.571 2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.567 14.927 2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 41 4.582 13.623 4.637 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.208 14.174 4.992 1.00 0.00 H new ATOM 0 HE ARG A 41 4.959 16.565 4.789 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.759 13.607 6.351 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.889 14.487 7.612 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.861 17.685 6.450 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.946 16.790 7.667 1.00 0.00 H new ATOM 647 N MET A 42 8.491 14.962 1.005 1.00 0.00 N ATOM 648 CA MET A 42 9.343 16.149 0.960 1.00 0.00 C ATOM 649 C MET A 42 9.823 16.525 -0.441 1.00 0.00 C ATOM 650 O MET A 42 10.306 17.639 -0.656 1.00 0.00 O ATOM 651 CB MET A 42 10.543 16.025 1.909 1.00 0.00 C ATOM 652 CG MET A 42 10.181 15.795 3.377 1.00 0.00 C ATOM 653 SD MET A 42 9.090 17.059 4.069 1.00 0.00 S ATOM 654 CE MET A 42 8.977 16.503 5.767 1.00 0.00 C ATOM 0 H MET A 42 8.966 14.120 1.330 1.00 0.00 H new ATOM 0 HA MET A 42 8.699 16.961 1.296 1.00 0.00 H new ATOM 0 HB2 MET A 42 11.171 15.201 1.571 1.00 0.00 H new ATOM 0 HB3 MET A 42 11.142 16.933 1.835 1.00 0.00 H new ATOM 0 HG2 MET A 42 9.701 14.821 3.474 1.00 0.00 H new ATOM 0 HG3 MET A 42 11.098 15.758 3.966 1.00 0.00 H new ATOM 0 HE1 MET A 42 8.335 17.181 6.330 1.00 0.00 H new ATOM 0 HE2 MET A 42 8.555 15.498 5.794 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.972 16.491 6.213 1.00 0.00 H new ATOM 664 N ASN A 43 9.774 15.610 -1.383 1.00 0.00 N ATOM 665 CA ASN A 43 10.375 15.901 -2.675 1.00 0.00 C ATOM 666 C ASN A 43 9.415 15.863 -3.854 1.00 0.00 C ATOM 667 O ASN A 43 8.219 15.686 -3.724 1.00 0.00 O ATOM 668 CB ASN A 43 11.602 15.001 -2.991 1.00 0.00 C ATOM 669 CG ASN A 43 12.819 15.167 -2.079 1.00 0.00 C ATOM 670 OD1 ASN A 43 13.649 14.247 -1.978 1.00 0.00 O ATOM 671 ND2 ASN A 43 12.935 16.285 -1.397 1.00 0.00 N ATOM 0 H ASN A 43 9.343 14.690 -1.292 1.00 0.00 H new ATOM 0 HA ASN A 43 10.703 16.934 -2.559 1.00 0.00 H new ATOM 0 HB2 ASN A 43 11.282 13.960 -2.948 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.914 15.197 -4.017 1.00 0.00 H new ATOM 0 HD21 ASN A 43 13.723 16.416 -0.763 1.00 0.00 H new ATOM 0 HD22 ASN A 43 12.237 17.021 -1.502 1.00 0.00 H new ATOM 761 N LEU A 48 0.142 10.371 -7.078 1.00 0.00 N ATOM 762 CA LEU A 48 -1.119 10.884 -7.572 1.00 0.00 C ATOM 763 C LEU A 48 -2.121 9.766 -7.774 1.00 0.00 C ATOM 764 O LEU A 48 -1.738 8.679 -8.156 1.00 0.00 O ATOM 765 CB LEU A 48 -0.975 11.728 -8.852 1.00 0.00 C ATOM 766 CG LEU A 48 -0.625 13.209 -8.653 1.00 0.00 C ATOM 767 CD1 LEU A 48 0.789 13.408 -8.113 1.00 0.00 C ATOM 768 CD2 LEU A 48 -0.831 13.991 -9.939 1.00 0.00 C ATOM 0 HA LEU A 48 -1.494 11.557 -6.801 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.204 11.275 -9.476 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.911 11.669 -9.408 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.308 13.597 -7.897 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.985 14.473 -7.991 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.884 12.909 -7.149 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.509 12.985 -8.813 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.577 15.038 -9.773 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.191 13.581 -10.720 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.874 13.916 -10.248 1.00 0.00 H new ATOM 780 N PRO A 49 -3.404 10.000 -7.419 1.00 0.00 N ATOM 781 CA PRO A 49 -4.490 9.012 -7.586 1.00 0.00 C ATOM 782 C PRO A 49 -4.450 8.321 -8.962 1.00 0.00 C ATOM 783 O PRO A 49 -4.442 8.982 -10.003 1.00 0.00 O ATOM 784 CB PRO A 49 -5.737 9.879 -7.470 1.00 0.00 C ATOM 785 CG PRO A 49 -5.340 10.956 -6.529 1.00 0.00 C ATOM 786 CD PRO A 49 -3.912 11.267 -6.856 1.00 0.00 C ATOM 0 HA PRO A 49 -4.431 8.200 -6.861 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.033 10.284 -8.438 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.585 9.309 -7.090 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.971 11.836 -6.651 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.444 10.631 -5.494 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.833 12.085 -7.572 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.353 11.565 -5.969 1.00 0.00 H new ATOM 794 N GLY A 50 -4.428 7.004 -8.940 1.00 0.00 N ATOM 795 CA GLY A 50 -4.316 6.223 -10.148 1.00 0.00 C ATOM 796 C GLY A 50 -2.934 5.615 -10.282 1.00 0.00 C ATOM 797 O GLY A 50 -2.683 4.809 -11.178 1.00 0.00 O ATOM 0 H GLY A 50 -4.487 6.450 -8.086 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.065 5.431 -10.143 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -4.524 6.854 -11.012 1.00 0.00 H new ATOM 801 N ASP A 51 -2.050 5.997 -9.375 1.00 0.00 N ATOM 802 CA ASP A 51 -0.662 5.545 -9.388 1.00 0.00 C ATOM 803 C ASP A 51 -0.550 4.122 -8.876 1.00 0.00 C ATOM 804 O ASP A 51 -1.438 3.617 -8.141 1.00 0.00 O ATOM 805 CB ASP A 51 0.228 6.432 -8.523 1.00 0.00 C ATOM 806 CG ASP A 51 1.609 6.617 -9.099 1.00 0.00 C ATOM 807 OD1 ASP A 51 2.142 5.685 -9.746 1.00 0.00 O ATOM 808 OD2 ASP A 51 2.194 7.728 -8.962 1.00 0.00 O ATOM 0 H ASP A 51 -2.272 6.630 -8.607 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.329 5.599 -10.424 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.245 7.407 -8.405 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.310 5.995 -7.528 1.00 0.00 H new ATOM 813 N LYS A 52 0.528 3.498 -9.234 1.00 0.00 N ATOM 814 CA LYS A 52 0.818 2.143 -8.852 1.00 0.00 C ATOM 815 C LYS A 52 1.940 2.146 -7.860 1.00 0.00 C ATOM 816 O LYS A 52 3.023 2.686 -8.132 1.00 0.00 O ATOM 817 CB LYS A 52 1.176 1.290 -10.077 1.00 0.00 C ATOM 818 CG LYS A 52 -0.006 1.009 -11.003 1.00 0.00 C ATOM 819 CD LYS A 52 -1.098 0.235 -10.272 1.00 0.00 C ATOM 820 CE LYS A 52 -0.643 -1.166 -9.880 1.00 0.00 C ATOM 821 NZ LYS A 52 -1.527 -1.747 -8.877 1.00 0.00 N ATOM 0 H LYS A 52 1.251 3.923 -9.814 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.068 1.701 -8.396 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.957 1.796 -10.644 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.593 0.342 -9.738 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.410 1.949 -11.379 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.332 0.439 -11.868 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.394 0.783 -9.378 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.980 0.164 -10.909 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.622 -1.804 -10.763 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.375 -1.125 -9.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.505 -2.784 -8.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.210 -1.463 -7.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.498 -1.409 -9.033 1.00 0.00 H new ATOM 835 N VAL A 53 1.705 1.538 -6.731 1.00 0.00 N ATOM 836 CA VAL A 53 2.651 1.550 -5.659 1.00 0.00 C ATOM 837 C VAL A 53 2.704 0.218 -4.962 1.00 0.00 C ATOM 838 O VAL A 53 1.667 -0.448 -4.740 1.00 0.00 O ATOM 839 CB VAL A 53 2.381 2.664 -4.599 1.00 0.00 C ATOM 840 CG1 VAL A 53 2.581 4.060 -5.179 1.00 0.00 C ATOM 841 CG2 VAL A 53 0.982 2.539 -3.993 1.00 0.00 C ATOM 0 H VAL A 53 0.849 1.020 -6.531 1.00 0.00 H new ATOM 0 HA VAL A 53 3.610 1.766 -6.130 1.00 0.00 H new ATOM 0 HB VAL A 53 3.113 2.520 -3.804 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.383 4.806 -4.409 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.608 4.164 -5.530 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.895 4.209 -6.013 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.831 3.331 -3.260 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.235 2.627 -4.782 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.882 1.569 -3.505 1.00 0.00 H new ATOM 851 N THR A 54 3.875 -0.132 -4.578 1.00 0.00 N ATOM 852 CA THR A 54 4.121 -1.357 -3.917 1.00 0.00 C ATOM 853 C THR A 54 4.109 -1.086 -2.428 1.00 0.00 C ATOM 854 O THR A 54 4.801 -0.144 -1.934 1.00 0.00 O ATOM 855 CB THR A 54 5.492 -1.892 -4.328 1.00 0.00 C ATOM 856 OG1 THR A 54 5.627 -1.767 -5.749 1.00 0.00 O ATOM 857 CG2 THR A 54 5.644 -3.359 -3.941 1.00 0.00 C ATOM 0 H THR A 54 4.708 0.439 -4.718 1.00 0.00 H new ATOM 0 HA THR A 54 3.362 -2.095 -4.179 1.00 0.00 H new ATOM 0 HB THR A 54 6.263 -1.317 -3.814 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.918 -2.279 -6.191 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.628 -3.715 -4.245 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.537 -3.463 -2.861 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.875 -3.949 -4.440 1.00 0.00 H new ATOM 865 N VAL A 55 3.344 -1.867 -1.717 1.00 0.00 N ATOM 866 CA VAL A 55 3.192 -1.654 -0.296 1.00 0.00 C ATOM 867 C VAL A 55 3.906 -2.733 0.525 1.00 0.00 C ATOM 868 O VAL A 55 3.907 -3.929 0.176 1.00 0.00 O ATOM 869 CB VAL A 55 1.681 -1.583 0.140 1.00 0.00 C ATOM 870 CG1 VAL A 55 0.977 -2.953 0.104 1.00 0.00 C ATOM 871 CG2 VAL A 55 1.534 -0.934 1.507 1.00 0.00 C ATOM 0 H VAL A 55 2.816 -2.655 -2.092 1.00 0.00 H new ATOM 0 HA VAL A 55 3.657 -0.689 -0.092 1.00 0.00 H new ATOM 0 HB VAL A 55 1.180 -0.957 -0.599 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.061 -2.837 0.415 1.00 0.00 H new ATOM 0 HG12 VAL A 55 1.010 -3.352 -0.910 1.00 0.00 H new ATOM 0 HG13 VAL A 55 1.484 -3.640 0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.480 -0.899 1.782 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.083 -1.517 2.247 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.934 0.079 1.474 1.00 0.00 H new ATOM 881 N GLU A 56 4.558 -2.291 1.565 1.00 0.00 N ATOM 882 CA GLU A 56 5.129 -3.163 2.548 1.00 0.00 C ATOM 883 C GLU A 56 4.161 -3.148 3.730 1.00 0.00 C ATOM 884 O GLU A 56 3.686 -2.079 4.137 1.00 0.00 O ATOM 885 CB GLU A 56 6.528 -2.670 2.958 1.00 0.00 C ATOM 886 CG GLU A 56 6.517 -1.329 3.656 1.00 0.00 C ATOM 887 CD GLU A 56 7.864 -0.735 3.842 1.00 0.00 C ATOM 888 OE1 GLU A 56 8.620 -1.165 4.725 1.00 0.00 O ATOM 889 OE2 GLU A 56 8.162 0.236 3.155 1.00 0.00 O ATOM 0 H GLU A 56 4.708 -1.300 1.754 1.00 0.00 H new ATOM 0 HA GLU A 56 5.262 -4.175 2.166 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.986 -3.409 3.616 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.155 -2.602 2.069 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.902 -0.637 3.081 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.043 -1.442 4.631 1.00 0.00 H new ATOM 896 N MET A 57 3.787 -4.297 4.199 1.00 0.00 N ATOM 897 CA MET A 57 2.815 -4.398 5.279 1.00 0.00 C ATOM 898 C MET A 57 3.332 -5.351 6.304 1.00 0.00 C ATOM 899 O MET A 57 4.182 -6.199 5.995 1.00 0.00 O ATOM 900 CB MET A 57 1.465 -4.907 4.778 1.00 0.00 C ATOM 901 CG MET A 57 1.260 -4.723 3.288 1.00 0.00 C ATOM 902 SD MET A 57 -0.397 -5.129 2.725 1.00 0.00 S ATOM 903 CE MET A 57 -1.298 -3.777 3.451 1.00 0.00 C ATOM 0 H MET A 57 4.134 -5.193 3.858 1.00 0.00 H new ATOM 0 HA MET A 57 2.672 -3.403 5.701 1.00 0.00 H new ATOM 0 HB2 MET A 57 1.373 -5.966 5.021 1.00 0.00 H new ATOM 0 HB3 MET A 57 0.670 -4.387 5.312 1.00 0.00 H new ATOM 0 HG2 MET A 57 1.478 -3.688 3.026 1.00 0.00 H new ATOM 0 HG3 MET A 57 1.977 -5.345 2.753 1.00 0.00 H new ATOM 0 HE1 MET A 57 -2.367 -3.934 3.308 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.078 -3.724 4.517 1.00 0.00 H new ATOM 0 HE3 MET A 57 -1.001 -2.844 2.973 1.00 0.00 H new ATOM 913 N SER A 58 2.874 -5.222 7.502 1.00 0.00 N ATOM 914 CA SER A 58 3.304 -6.095 8.539 1.00 0.00 C ATOM 915 C SER A 58 2.447 -7.364 8.474 1.00 0.00 C ATOM 916 O SER A 58 1.253 -7.287 8.167 1.00 0.00 O ATOM 917 CB SER A 58 3.147 -5.408 9.898 1.00 0.00 C ATOM 918 OG SER A 58 3.779 -4.142 9.893 1.00 0.00 O ATOM 0 H SER A 58 2.197 -4.515 7.789 1.00 0.00 H new ATOM 0 HA SER A 58 4.356 -6.351 8.412 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.089 -5.291 10.132 1.00 0.00 H new ATOM 0 HB3 SER A 58 3.579 -6.033 10.679 1.00 0.00 H new ATOM 0 HG SER A 58 3.667 -3.717 10.769 1.00 0.00 H new ATOM 924 N PRO A 59 3.030 -8.558 8.743 1.00 0.00 N ATOM 925 CA PRO A 59 2.289 -9.844 8.719 1.00 0.00 C ATOM 926 C PRO A 59 1.148 -9.885 9.738 1.00 0.00 C ATOM 927 O PRO A 59 0.300 -10.761 9.706 1.00 0.00 O ATOM 928 CB PRO A 59 3.357 -10.890 9.067 1.00 0.00 C ATOM 929 CG PRO A 59 4.657 -10.230 8.769 1.00 0.00 C ATOM 930 CD PRO A 59 4.462 -8.770 9.054 1.00 0.00 C ATOM 0 HA PRO A 59 1.812 -10.012 7.754 1.00 0.00 H new ATOM 0 HB2 PRO A 59 3.295 -11.183 10.115 1.00 0.00 H new ATOM 0 HB3 PRO A 59 3.230 -11.796 8.474 1.00 0.00 H new ATOM 0 HG2 PRO A 59 5.454 -10.644 9.387 1.00 0.00 H new ATOM 0 HG3 PRO A 59 4.944 -10.388 7.730 1.00 0.00 H new ATOM 0 HD2 PRO A 59 4.690 -8.528 10.092 1.00 0.00 H new ATOM 0 HD3 PRO A 59 5.106 -8.148 8.433 1.00 0.00 H new ATOM 938 N TYR A 60 1.159 -8.934 10.638 1.00 0.00 N ATOM 939 CA TYR A 60 0.174 -8.841 11.678 1.00 0.00 C ATOM 940 C TYR A 60 -1.013 -7.953 11.242 1.00 0.00 C ATOM 941 O TYR A 60 -2.044 -7.931 11.906 1.00 0.00 O ATOM 942 CB TYR A 60 0.848 -8.293 12.961 1.00 0.00 C ATOM 943 CG TYR A 60 -0.039 -8.245 14.195 1.00 0.00 C ATOM 944 CD1 TYR A 60 -0.336 -9.402 14.903 1.00 0.00 C ATOM 945 CD2 TYR A 60 -0.567 -7.042 14.653 1.00 0.00 C ATOM 946 CE1 TYR A 60 -1.136 -9.366 16.029 1.00 0.00 C ATOM 947 CE2 TYR A 60 -1.368 -6.997 15.777 1.00 0.00 C ATOM 948 CZ TYR A 60 -1.651 -8.161 16.461 1.00 0.00 C ATOM 949 OH TYR A 60 -2.449 -8.120 17.581 1.00 0.00 O ATOM 0 H TYR A 60 1.862 -8.195 10.667 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.231 -9.832 11.883 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.719 -8.909 13.185 1.00 0.00 H new ATOM 0 HB3 TYR A 60 1.213 -7.286 12.757 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.065 -10.347 14.568 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.347 -6.128 14.121 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -1.357 -10.276 16.568 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -1.771 -6.055 16.119 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.728 -7.196 17.750 1.00 0.00 H new ATOM 959 N ASP A 61 -0.884 -7.236 10.121 1.00 0.00 N ATOM 960 CA ASP A 61 -1.968 -6.338 9.729 1.00 0.00 C ATOM 961 C ASP A 61 -2.549 -6.648 8.318 1.00 0.00 C ATOM 962 O ASP A 61 -3.716 -7.031 8.197 1.00 0.00 O ATOM 963 CB ASP A 61 -1.595 -4.806 9.873 1.00 0.00 C ATOM 964 CG ASP A 61 -0.710 -4.253 8.793 1.00 0.00 C ATOM 965 OD1 ASP A 61 0.520 -4.321 8.900 1.00 0.00 O ATOM 966 OD2 ASP A 61 -1.267 -3.769 7.810 1.00 0.00 O ATOM 0 H ASP A 61 -0.078 -7.257 9.496 1.00 0.00 H new ATOM 0 HA ASP A 61 -2.762 -6.540 10.448 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -2.517 -4.226 9.896 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.102 -4.659 10.834 1.00 0.00 H new ATOM 971 N LEU A 62 -1.731 -6.466 7.265 1.00 0.00 N ATOM 972 CA LEU A 62 -2.154 -6.566 5.840 1.00 0.00 C ATOM 973 C LEU A 62 -3.302 -5.618 5.536 1.00 0.00 C ATOM 974 O LEU A 62 -4.109 -5.831 4.609 1.00 0.00 O ATOM 975 CB LEU A 62 -2.498 -7.991 5.370 1.00 0.00 C ATOM 976 CG LEU A 62 -1.321 -8.925 5.118 1.00 0.00 C ATOM 977 CD1 LEU A 62 -0.704 -9.396 6.425 1.00 0.00 C ATOM 978 CD2 LEU A 62 -1.743 -10.108 4.262 1.00 0.00 C ATOM 0 H LEU A 62 -0.742 -6.242 7.373 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.274 -6.269 5.269 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.144 -8.450 6.118 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.078 -7.916 4.450 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.561 -8.365 4.573 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.133 -10.061 6.213 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.349 -8.535 6.991 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.453 -9.931 7.009 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.886 -10.761 4.096 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.529 -10.664 4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.117 -9.748 3.303 1.00 0.00 H new ATOM 990 N THR A 63 -3.368 -4.568 6.279 1.00 0.00 N ATOM 991 CA THR A 63 -4.391 -3.615 6.108 1.00 0.00 C ATOM 992 C THR A 63 -3.809 -2.192 5.985 1.00 0.00 C ATOM 993 O THR A 63 -4.435 -1.302 5.440 1.00 0.00 O ATOM 994 CB THR A 63 -5.477 -3.742 7.234 1.00 0.00 C ATOM 995 OG1 THR A 63 -6.562 -2.845 7.014 1.00 0.00 O ATOM 996 CG2 THR A 63 -4.898 -3.526 8.621 1.00 0.00 C ATOM 0 H THR A 63 -2.707 -4.352 7.025 1.00 0.00 H new ATOM 0 HA THR A 63 -4.901 -3.820 5.167 1.00 0.00 H new ATOM 0 HB THR A 63 -5.851 -4.765 7.184 1.00 0.00 H new ATOM 0 HG1 THR A 63 -7.223 -2.949 7.731 1.00 0.00 H new ATOM 0 HG21 THR A 63 -5.689 -3.624 9.365 1.00 0.00 H new ATOM 0 HG22 THR A 63 -4.125 -4.270 8.813 1.00 0.00 H new ATOM 0 HG23 THR A 63 -4.464 -2.528 8.683 1.00 0.00 H new ATOM 1004 N ARG A 64 -2.623 -1.991 6.484 1.00 0.00 N ATOM 1005 CA ARG A 64 -1.946 -0.713 6.485 1.00 0.00 C ATOM 1006 C ARG A 64 -0.502 -0.932 6.002 1.00 0.00 C ATOM 1007 O ARG A 64 -0.057 -2.061 5.933 1.00 0.00 O ATOM 1008 CB ARG A 64 -2.014 -0.079 7.913 1.00 0.00 C ATOM 1009 CG ARG A 64 -3.242 0.852 8.159 1.00 0.00 C ATOM 1010 CD ARG A 64 -4.572 0.086 8.120 1.00 0.00 C ATOM 1011 NE ARG A 64 -5.781 0.948 8.064 1.00 0.00 N ATOM 1012 CZ ARG A 64 -6.788 0.815 7.129 1.00 0.00 C ATOM 1013 NH1 ARG A 64 -6.683 -0.023 6.126 1.00 0.00 N ATOM 1014 NH2 ARG A 64 -7.889 1.536 7.205 1.00 0.00 N ATOM 0 H ARG A 64 -2.076 -2.735 6.918 1.00 0.00 H new ATOM 0 HA ARG A 64 -2.430 -0.010 5.807 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -2.031 -0.881 8.651 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -1.102 0.493 8.085 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -3.136 1.342 9.127 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -3.256 1.638 7.404 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -4.571 -0.573 7.252 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -4.636 -0.550 9.003 1.00 0.00 H new ATOM 0 HE ARG A 64 -5.873 1.686 8.762 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -5.844 -0.594 6.024 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -7.440 -0.104 5.448 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -8.008 2.207 7.964 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -8.622 1.423 6.504 1.00 0.00 H new ATOM 1028 N GLY A 65 0.207 0.106 5.613 1.00 0.00 N ATOM 1029 CA GLY A 65 1.556 -0.134 5.127 1.00 0.00 C ATOM 1030 C GLY A 65 2.291 1.120 4.711 1.00 0.00 C ATOM 1031 O GLY A 65 1.857 2.244 5.013 1.00 0.00 O ATOM 0 H GLY A 65 -0.103 1.078 5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 65 2.128 -0.637 5.907 1.00 0.00 H new ATOM 0 HA3 GLY A 65 1.509 -0.815 4.277 1.00 0.00 H new ATOM 1035 N ARG A 66 3.395 0.937 4.014 1.00 0.00 N ATOM 1036 CA ARG A 66 4.190 2.038 3.496 1.00 0.00 C ATOM 1037 C ARG A 66 4.520 1.829 2.017 1.00 0.00 C ATOM 1038 O ARG A 66 4.618 0.694 1.545 1.00 0.00 O ATOM 1039 CB ARG A 66 5.492 2.251 4.312 1.00 0.00 C ATOM 1040 CG ARG A 66 6.424 3.297 3.687 1.00 0.00 C ATOM 1041 CD ARG A 66 7.680 3.541 4.469 1.00 0.00 C ATOM 1042 NE ARG A 66 8.437 2.310 4.719 1.00 0.00 N ATOM 1043 CZ ARG A 66 9.343 2.102 5.682 1.00 0.00 C ATOM 1044 NH1 ARG A 66 9.740 3.111 6.475 1.00 0.00 N ATOM 1045 NH2 ARG A 66 9.844 0.886 5.857 1.00 0.00 N ATOM 0 H ARG A 66 3.770 0.016 3.789 1.00 0.00 H new ATOM 0 HA ARG A 66 3.585 2.939 3.597 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.234 2.561 5.325 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.022 1.302 4.395 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.692 2.975 2.681 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.882 4.238 3.587 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.310 4.247 3.927 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.426 4.007 5.421 1.00 0.00 H new ATOM 0 HE ARG A 66 8.253 1.528 4.091 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.350 4.045 6.346 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.431 2.943 7.206 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.538 0.118 5.260 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.535 0.719 6.589 1.00 0.00 H new ATOM 1059 N ILE A 67 4.645 2.935 1.301 1.00 0.00 N ATOM 1060 CA ILE A 67 5.032 2.942 -0.088 1.00 0.00 C ATOM 1061 C ILE A 67 6.524 3.124 -0.226 1.00 0.00 C ATOM 1062 O ILE A 67 7.091 4.150 0.215 1.00 0.00 O ATOM 1063 CB ILE A 67 4.326 4.068 -0.907 1.00 0.00 C ATOM 1064 CG1 ILE A 67 2.875 3.738 -1.149 1.00 0.00 C ATOM 1065 CG2 ILE A 67 5.044 4.362 -2.216 1.00 0.00 C ATOM 1066 CD1 ILE A 67 1.985 3.939 0.046 1.00 0.00 C ATOM 0 H ILE A 67 4.476 3.866 1.682 1.00 0.00 H new ATOM 0 HA ILE A 67 4.723 1.976 -0.489 1.00 0.00 H new ATOM 0 HB ILE A 67 4.373 4.975 -0.304 1.00 0.00 H new ATOM 0 HG12 ILE A 67 2.507 4.354 -1.969 1.00 0.00 H new ATOM 0 HG13 ILE A 67 2.800 2.700 -1.472 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.516 5.152 -2.751 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.064 4.684 -2.007 1.00 0.00 H new ATOM 0 HG23 ILE A 67 5.067 3.461 -2.829 1.00 0.00 H new ATOM 0 HD11 ILE A 67 0.960 3.678 -0.216 1.00 0.00 H new ATOM 0 HD12 ILE A 67 2.324 3.302 0.863 1.00 0.00 H new ATOM 0 HD13 ILE A 67 2.026 4.982 0.359 1.00 0.00 H new ATOM 1078 N THR A 68 7.153 2.151 -0.800 1.00 0.00 N ATOM 1079 CA THR A 68 8.555 2.260 -1.121 1.00 0.00 C ATOM 1080 C THR A 68 8.836 2.170 -2.620 1.00 0.00 C ATOM 1081 O THR A 68 9.820 2.741 -3.122 1.00 0.00 O ATOM 1082 CB THR A 68 9.365 1.234 -0.353 1.00 0.00 C ATOM 1083 OG1 THR A 68 8.633 -0.002 -0.305 1.00 0.00 O ATOM 1084 CG2 THR A 68 9.617 1.739 1.033 1.00 0.00 C ATOM 0 H THR A 68 6.723 1.264 -1.061 1.00 0.00 H new ATOM 0 HA THR A 68 8.867 3.257 -0.811 1.00 0.00 H new ATOM 0 HB THR A 68 10.321 1.065 -0.848 1.00 0.00 H new ATOM 0 HG1 THR A 68 9.152 -0.671 0.189 1.00 0.00 H new ATOM 0 HG21 THR A 68 10.199 1.003 1.588 1.00 0.00 H new ATOM 0 HG22 THR A 68 10.170 2.677 0.984 1.00 0.00 H new ATOM 0 HG23 THR A 68 8.666 1.905 1.538 1.00 0.00 H new ATOM 1092 N TYR A 69 7.956 1.549 -3.361 1.00 0.00 N ATOM 1093 CA TYR A 69 8.175 1.410 -4.776 1.00 0.00 C ATOM 1094 C TYR A 69 6.960 1.888 -5.527 1.00 0.00 C ATOM 1095 O TYR A 69 5.861 1.875 -4.994 1.00 0.00 O ATOM 1096 CB TYR A 69 8.533 -0.033 -5.146 1.00 0.00 C ATOM 1097 CG TYR A 69 9.002 -0.195 -6.581 1.00 0.00 C ATOM 1098 CD1 TYR A 69 10.257 0.255 -6.974 1.00 0.00 C ATOM 1099 CD2 TYR A 69 8.185 -0.766 -7.541 1.00 0.00 C ATOM 1100 CE1 TYR A 69 10.681 0.131 -8.282 1.00 0.00 C ATOM 1101 CE2 TYR A 69 8.601 -0.888 -8.849 1.00 0.00 C ATOM 1102 CZ TYR A 69 9.844 -0.440 -9.215 1.00 0.00 C ATOM 1103 OH TYR A 69 10.254 -0.558 -10.522 1.00 0.00 O ATOM 0 H TYR A 69 7.091 1.136 -3.013 1.00 0.00 H new ATOM 0 HA TYR A 69 9.025 2.029 -5.062 1.00 0.00 H new ATOM 0 HB2 TYR A 69 9.315 -0.388 -4.475 1.00 0.00 H new ATOM 0 HB3 TYR A 69 7.662 -0.668 -4.984 1.00 0.00 H new ATOM 0 HD1 TYR A 69 10.911 0.709 -6.244 1.00 0.00 H new ATOM 0 HD2 TYR A 69 7.205 -1.122 -7.260 1.00 0.00 H new ATOM 0 HE1 TYR A 69 11.662 0.479 -8.571 1.00 0.00 H new ATOM 0 HE2 TYR A 69 7.949 -1.336 -9.585 1.00 0.00 H new ATOM 0 HH TYR A 69 9.546 -0.983 -11.050 1.00 0.00 H new ATOM 1113 N ARG A 70 7.189 2.398 -6.714 1.00 0.00 N ATOM 1114 CA ARG A 70 6.147 2.891 -7.572 1.00 0.00 C ATOM 1115 C ARG A 70 6.364 2.290 -8.943 1.00 0.00 C ATOM 1116 O ARG A 70 7.520 2.219 -9.395 1.00 0.00 O ATOM 1117 CB ARG A 70 6.196 4.428 -7.696 1.00 0.00 C ATOM 1118 CG ARG A 70 6.110 5.213 -6.389 1.00 0.00 C ATOM 1119 CD ARG A 70 7.453 5.852 -5.990 1.00 0.00 C ATOM 1120 NE ARG A 70 8.479 4.878 -5.536 1.00 0.00 N ATOM 1121 CZ ARG A 70 9.734 4.772 -6.025 1.00 0.00 C ATOM 1122 NH1 ARG A 70 10.083 5.431 -7.138 1.00 0.00 N ATOM 1123 NH2 ARG A 70 10.622 3.980 -5.414 1.00 0.00 N ATOM 0 H ARG A 70 8.123 2.482 -7.114 1.00 0.00 H new ATOM 0 HA ARG A 70 5.179 2.616 -7.153 1.00 0.00 H new ATOM 0 HB2 ARG A 70 7.123 4.702 -8.200 1.00 0.00 H new ATOM 0 HB3 ARG A 70 5.377 4.746 -8.341 1.00 0.00 H new ATOM 0 HG2 ARG A 70 5.356 5.994 -6.488 1.00 0.00 H new ATOM 0 HG3 ARG A 70 5.778 4.548 -5.592 1.00 0.00 H new ATOM 0 HD2 ARG A 70 7.846 6.406 -6.842 1.00 0.00 H new ATOM 0 HD3 ARG A 70 7.276 6.575 -5.193 1.00 0.00 H new ATOM 0 HE ARG A 70 8.213 4.234 -4.791 1.00 0.00 H new ATOM 0 HH11 ARG A 70 9.400 6.016 -7.620 1.00 0.00 H new ATOM 0 HH12 ARG A 70 11.032 5.348 -7.504 1.00 0.00 H new ATOM 0 HH21 ARG A 70 10.351 3.458 -4.581 1.00 0.00 H new ATOM 0 HH22 ARG A 70 11.570 3.898 -5.781 1.00 0.00 H new