USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 ASN : amide:sc= -0.0583 X(o=-0.058,f=-0.39) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= -0.168 (180deg=-0.363) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc=-0.00938 (180deg=-0.174) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.299 K(o=-0.3,f=-1.9!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc=-0.000303 X(o=-0.0003,f=-0.14) USER MOD Single : A 35 ASN : amide:sc= 0.249 X(o=0.25,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 110:sc= -0.149 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -104:sc= -0.391 (180deg=-2.33) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 2.808 10.426 5.736 1.00 0.00 N ATOM 84 CA ASN A 7 2.885 9.548 6.897 1.00 0.00 C ATOM 85 C ASN A 7 1.930 8.364 6.742 1.00 0.00 C ATOM 86 O ASN A 7 2.311 7.218 6.959 1.00 0.00 O ATOM 87 CB ASN A 7 2.557 10.322 8.174 1.00 0.00 C ATOM 88 CG ASN A 7 3.456 9.935 9.333 1.00 0.00 C ATOM 89 OD1 ASN A 7 4.672 9.839 9.185 1.00 0.00 O ATOM 90 ND2 ASN A 7 2.857 9.702 10.491 1.00 0.00 N ATOM 0 HA ASN A 7 3.903 9.166 6.968 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.655 11.391 7.983 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.518 10.141 8.448 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.409 9.431 11.305 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.844 9.794 10.569 1.00 0.00 H new ATOM 97 N SER A 8 0.693 8.662 6.361 1.00 0.00 N ATOM 98 CA SER A 8 -0.313 7.626 6.173 1.00 0.00 C ATOM 99 C SER A 8 0.023 6.764 4.961 1.00 0.00 C ATOM 100 O SER A 8 -0.277 5.570 4.930 1.00 0.00 O ATOM 101 CB SER A 8 -1.697 8.253 6.001 1.00 0.00 C ATOM 102 OG SER A 8 -2.720 7.283 6.160 1.00 0.00 O ATOM 0 H SER A 8 0.364 9.610 6.177 1.00 0.00 H new ATOM 0 HA SER A 8 -0.320 6.992 7.060 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.831 9.051 6.731 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.773 8.708 5.014 1.00 0.00 H new ATOM 0 HG SER A 8 -3.595 7.709 6.047 1.00 0.00 H new ATOM 108 N LEU A 9 0.652 7.379 3.964 1.00 0.00 N ATOM 109 CA LEU A 9 1.035 6.673 2.747 1.00 0.00 C ATOM 110 C LEU A 9 1.988 5.525 3.067 1.00 0.00 C ATOM 111 O LEU A 9 1.840 4.414 2.555 1.00 0.00 O ATOM 112 CB LEU A 9 1.708 7.644 1.772 1.00 0.00 C ATOM 113 CG LEU A 9 1.906 7.118 0.348 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.380 8.232 -0.563 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.892 5.962 0.327 1.00 0.00 C ATOM 0 H LEU A 9 0.907 8.366 3.976 1.00 0.00 H new ATOM 0 HA LEU A 9 0.135 6.262 2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.111 8.555 1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.681 7.921 2.177 1.00 0.00 H new ATOM 0 HG LEU A 9 0.946 6.751 -0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.517 7.843 -1.572 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.638 9.030 -0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.327 8.625 -0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.015 5.607 -0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.855 6.298 0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.515 5.151 0.950 1.00 0.00 H new ATOM 127 N ALA A 10 2.976 5.809 3.910 1.00 0.00 N ATOM 128 CA ALA A 10 3.969 4.815 4.296 1.00 0.00 C ATOM 129 C ALA A 10 3.361 3.712 5.156 1.00 0.00 C ATOM 130 O ALA A 10 3.923 2.624 5.261 1.00 0.00 O ATOM 131 CB ALA A 10 5.119 5.485 5.034 1.00 0.00 C ATOM 0 H ALA A 10 3.110 6.724 4.340 1.00 0.00 H new ATOM 0 HA ALA A 10 4.346 4.351 3.385 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.856 4.734 5.318 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.587 6.224 4.384 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.739 5.977 5.929 1.00 0.00 H new ATOM 137 N GLN A 11 2.217 3.997 5.769 1.00 0.00 N ATOM 138 CA GLN A 11 1.542 3.029 6.619 1.00 0.00 C ATOM 139 C GLN A 11 0.725 2.052 5.789 1.00 0.00 C ATOM 140 O GLN A 11 0.727 0.853 6.054 1.00 0.00 O ATOM 141 CB GLN A 11 0.650 3.747 7.628 1.00 0.00 C ATOM 142 CG GLN A 11 -0.261 2.806 8.383 1.00 0.00 C ATOM 143 CD GLN A 11 -1.226 3.528 9.303 1.00 0.00 C ATOM 144 OE1 GLN A 11 -2.005 4.368 8.858 1.00 0.00 O ATOM 145 NE2 GLN A 11 -1.173 3.200 10.587 1.00 0.00 N ATOM 0 H GLN A 11 1.738 4.894 5.691 1.00 0.00 H new ATOM 0 HA GLN A 11 2.299 2.461 7.159 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.276 4.287 8.339 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.046 4.490 7.107 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.827 2.207 7.670 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.345 2.116 8.970 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.508 2.496 10.906 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.797 3.652 11.255 1.00 0.00 H new ATOM 154 N ALA A 12 0.031 2.560 4.779 1.00 0.00 N ATOM 155 CA ALA A 12 -0.770 1.703 3.918 1.00 0.00 C ATOM 156 C ALA A 12 0.070 0.541 3.415 1.00 0.00 C ATOM 157 O ALA A 12 -0.402 -0.588 3.313 1.00 0.00 O ATOM 158 CB ALA A 12 -1.319 2.497 2.752 1.00 0.00 C ATOM 0 H ALA A 12 0.007 3.551 4.538 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.607 1.309 4.494 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.916 1.844 2.116 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.943 3.309 3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.494 2.911 2.173 1.00 0.00 H new ATOM 164 N LYS A 13 1.332 0.837 3.125 1.00 0.00 N ATOM 165 CA LYS A 13 2.271 -0.174 2.653 1.00 0.00 C ATOM 166 C LYS A 13 2.935 -0.862 3.833 1.00 0.00 C ATOM 167 O LYS A 13 2.891 -2.086 3.952 1.00 0.00 O ATOM 168 CB LYS A 13 3.333 0.439 1.743 1.00 0.00 C ATOM 169 CG LYS A 13 3.634 1.892 2.035 1.00 0.00 C ATOM 170 CD LYS A 13 5.035 2.264 1.579 1.00 0.00 C ATOM 171 CE LYS A 13 5.112 3.716 1.137 1.00 0.00 C ATOM 172 NZ LYS A 13 6.285 4.415 1.728 1.00 0.00 N ATOM 0 H LYS A 13 1.730 1.773 3.209 1.00 0.00 H new ATOM 0 HA LYS A 13 1.711 -0.909 2.075 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.253 -0.137 1.837 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.005 0.348 0.708 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.904 2.526 1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.535 2.079 3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.740 2.093 2.392 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.334 1.616 0.755 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.172 3.762 0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.197 4.233 1.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.138 5.443 1.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.395 4.129 2.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.143 4.162 1.198 1.00 0.00 H new ATOM 186 N GLU A 14 3.532 -0.068 4.723 1.00 0.00 N ATOM 187 CA GLU A 14 4.179 -0.611 5.913 1.00 0.00 C ATOM 188 C GLU A 14 3.233 -1.590 6.588 1.00 0.00 C ATOM 189 O GLU A 14 3.645 -2.620 7.124 1.00 0.00 O ATOM 190 CB GLU A 14 4.551 0.515 6.882 1.00 0.00 C ATOM 191 CG GLU A 14 5.891 1.164 6.574 1.00 0.00 C ATOM 192 CD GLU A 14 6.225 2.292 7.531 1.00 0.00 C ATOM 193 OE1 GLU A 14 5.778 2.234 8.696 1.00 0.00 O ATOM 194 OE2 GLU A 14 6.933 3.233 7.115 1.00 0.00 O ATOM 0 H GLU A 14 3.580 0.948 4.641 1.00 0.00 H new ATOM 0 HA GLU A 14 5.094 -1.126 5.622 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.773 1.278 6.856 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.574 0.117 7.897 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.676 0.409 6.620 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.879 1.549 5.554 1.00 0.00 H new ATOM 201 N ALA A 15 1.950 -1.257 6.530 1.00 0.00 N ATOM 202 CA ALA A 15 0.912 -2.098 7.109 1.00 0.00 C ATOM 203 C ALA A 15 0.485 -3.186 6.124 1.00 0.00 C ATOM 204 O ALA A 15 0.133 -4.296 6.525 1.00 0.00 O ATOM 205 CB ALA A 15 -0.283 -1.254 7.522 1.00 0.00 C ATOM 0 H ALA A 15 1.603 -0.407 6.086 1.00 0.00 H new ATOM 0 HA ALA A 15 1.318 -2.583 7.997 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.051 -1.897 7.953 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.030 -0.517 8.261 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.687 -0.743 6.648 1.00 0.00 H new ATOM 211 N ALA A 16 0.521 -2.861 4.832 1.00 0.00 N ATOM 212 CA ALA A 16 0.140 -3.813 3.793 1.00 0.00 C ATOM 213 C ALA A 16 1.183 -4.915 3.646 1.00 0.00 C ATOM 214 O ALA A 16 0.869 -6.023 3.214 1.00 0.00 O ATOM 215 CB ALA A 16 -0.071 -3.105 2.460 1.00 0.00 C ATOM 0 H ALA A 16 0.810 -1.947 4.482 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.801 -4.272 4.096 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.354 -3.835 1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.863 -2.363 2.563 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.853 -2.610 2.161 1.00 0.00 H new ATOM 221 N ILE A 17 2.426 -4.609 4.013 1.00 0.00 N ATOM 222 CA ILE A 17 3.502 -5.587 3.921 1.00 0.00 C ATOM 223 C ILE A 17 3.425 -6.568 5.081 1.00 0.00 C ATOM 224 O ILE A 17 3.716 -7.755 4.924 1.00 0.00 O ATOM 225 CB ILE A 17 4.892 -4.920 3.902 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.089 -4.044 5.139 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.066 -4.099 2.633 1.00 0.00 C ATOM 228 CD1 ILE A 17 6.446 -3.379 5.197 1.00 0.00 C ATOM 0 H ILE A 17 2.709 -3.698 4.374 1.00 0.00 H new ATOM 0 HA ILE A 17 3.372 -6.119 2.978 1.00 0.00 H new ATOM 0 HB ILE A 17 5.650 -5.703 3.916 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.316 -3.276 5.158 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.954 -4.654 6.032 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.052 -3.634 2.633 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.972 -4.749 1.763 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.300 -3.325 2.592 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.516 -2.773 6.101 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.225 -4.142 5.210 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.577 -2.742 4.322 1.00 0.00 H new ATOM 240 N LYS A 18 3.012 -6.070 6.242 1.00 0.00 N ATOM 241 CA LYS A 18 2.873 -6.911 7.424 1.00 0.00 C ATOM 242 C LYS A 18 1.926 -8.068 7.133 1.00 0.00 C ATOM 243 O LYS A 18 2.128 -9.187 7.605 1.00 0.00 O ATOM 244 CB LYS A 18 2.359 -6.085 8.606 1.00 0.00 C ATOM 245 CG LYS A 18 3.248 -6.166 9.836 1.00 0.00 C ATOM 246 CD LYS A 18 2.580 -5.535 11.048 1.00 0.00 C ATOM 247 CE LYS A 18 1.476 -6.423 11.599 1.00 0.00 C ATOM 248 NZ LYS A 18 2.020 -7.644 12.254 1.00 0.00 N ATOM 0 H LYS A 18 2.768 -5.090 6.389 1.00 0.00 H new ATOM 0 HA LYS A 18 3.851 -7.316 7.685 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.271 -5.043 8.299 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.357 -6.426 8.869 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.481 -7.209 10.050 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.194 -5.662 9.637 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.325 -5.355 11.823 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.165 -4.565 10.773 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.882 -5.859 12.318 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.806 -6.713 10.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.282 -8.079 12.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.326 -8.321 11.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.832 -7.386 12.850 1.00 0.00 H new ATOM 262 N GLU A 19 0.902 -7.791 6.331 1.00 0.00 N ATOM 263 CA GLU A 19 -0.063 -8.813 5.953 1.00 0.00 C ATOM 264 C GLU A 19 0.602 -9.840 5.052 1.00 0.00 C ATOM 265 O GLU A 19 0.363 -11.039 5.177 1.00 0.00 O ATOM 266 CB GLU A 19 -1.262 -8.181 5.242 1.00 0.00 C ATOM 267 CG GLU A 19 -2.534 -8.188 6.074 1.00 0.00 C ATOM 268 CD GLU A 19 -2.466 -7.235 7.252 1.00 0.00 C ATOM 269 OE1 GLU A 19 -1.981 -6.099 7.069 1.00 0.00 O ATOM 270 OE2 GLU A 19 -2.900 -7.625 8.357 1.00 0.00 O ATOM 0 H GLU A 19 0.721 -6.870 5.932 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.422 -9.309 6.855 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.016 -7.153 4.977 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.444 -8.715 4.310 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.379 -7.918 5.441 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.719 -9.198 6.439 1.00 0.00 H new ATOM 277 N LEU A 20 1.455 -9.361 4.154 1.00 0.00 N ATOM 278 CA LEU A 20 2.171 -10.240 3.245 1.00 0.00 C ATOM 279 C LEU A 20 3.029 -11.221 4.035 1.00 0.00 C ATOM 280 O LEU A 20 3.221 -12.367 3.629 1.00 0.00 O ATOM 281 CB LEU A 20 3.044 -9.425 2.290 1.00 0.00 C ATOM 282 CG LEU A 20 2.730 -9.629 0.808 1.00 0.00 C ATOM 283 CD1 LEU A 20 1.978 -8.431 0.243 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.003 -9.886 0.019 1.00 0.00 C ATOM 0 H LEU A 20 1.666 -8.370 4.038 1.00 0.00 H new ATOM 0 HA LEU A 20 1.444 -10.800 2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.932 -8.368 2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.089 -9.682 2.465 1.00 0.00 H new ATOM 0 HG LEU A 20 2.089 -10.505 0.715 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.766 -8.600 -0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.041 -8.301 0.785 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.588 -7.534 0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.756 -10.028 -1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.674 -9.033 0.122 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.493 -10.781 0.401 1.00 0.00 H new ATOM 296 N LYS A 21 3.530 -10.759 5.178 1.00 0.00 N ATOM 297 CA LYS A 21 4.354 -11.589 6.044 1.00 0.00 C ATOM 298 C LYS A 21 3.471 -12.490 6.897 1.00 0.00 C ATOM 299 O LYS A 21 3.794 -13.654 7.133 1.00 0.00 O ATOM 300 CB LYS A 21 5.236 -10.713 6.938 1.00 0.00 C ATOM 301 CG LYS A 21 6.043 -11.499 7.962 1.00 0.00 C ATOM 302 CD LYS A 21 5.236 -11.767 9.224 1.00 0.00 C ATOM 303 CE LYS A 21 5.744 -10.947 10.399 1.00 0.00 C ATOM 304 NZ LYS A 21 6.501 -11.781 11.373 1.00 0.00 N ATOM 0 H LYS A 21 3.378 -9.812 5.524 1.00 0.00 H new ATOM 0 HA LYS A 21 4.998 -12.212 5.423 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.920 -10.142 6.310 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.606 -9.993 7.460 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.362 -12.445 7.526 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.946 -10.945 8.218 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.187 -11.532 9.042 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.287 -12.827 9.471 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.385 -10.146 10.032 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.901 -10.475 10.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.830 -11.184 12.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.882 -12.531 11.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.320 -12.211 10.898 1.00 0.00 H new ATOM 318 N GLN A 22 2.346 -11.943 7.349 1.00 0.00 N ATOM 319 CA GLN A 22 1.408 -12.697 8.169 1.00 0.00 C ATOM 320 C GLN A 22 0.667 -13.729 7.324 1.00 0.00 C ATOM 321 O GLN A 22 0.242 -14.769 7.828 1.00 0.00 O ATOM 322 CB GLN A 22 0.410 -11.752 8.841 1.00 0.00 C ATOM 323 CG GLN A 22 -0.509 -12.445 9.834 1.00 0.00 C ATOM 324 CD GLN A 22 -1.933 -11.928 9.769 1.00 0.00 C ATOM 325 OE1 GLN A 22 -2.381 -11.432 8.735 1.00 0.00 O ATOM 326 NE2 GLN A 22 -2.654 -12.041 10.880 1.00 0.00 N ATOM 0 H GLN A 22 2.064 -10.981 7.161 1.00 0.00 H new ATOM 0 HA GLN A 22 1.971 -13.220 8.942 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.959 -10.963 9.356 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.195 -11.270 8.073 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.506 -13.517 9.639 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.121 -12.304 10.843 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.243 -12.459 11.715 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.619 -11.710 10.898 1.00 0.00 H new ATOM 335 N TYR A 23 0.522 -13.436 6.035 1.00 0.00 N ATOM 336 CA TYR A 23 -0.160 -14.338 5.114 1.00 0.00 C ATOM 337 C TYR A 23 0.807 -15.378 4.565 1.00 0.00 C ATOM 338 O TYR A 23 0.450 -16.544 4.393 1.00 0.00 O ATOM 339 CB TYR A 23 -0.780 -13.554 3.957 1.00 0.00 C ATOM 340 CG TYR A 23 -1.994 -12.750 4.348 1.00 0.00 C ATOM 341 CD1 TYR A 23 -3.056 -13.336 5.021 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.075 -11.399 4.042 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.168 -12.599 5.376 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.180 -10.655 4.394 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.226 -11.258 5.061 1.00 0.00 C ATOM 346 OH TYR A 23 -5.331 -10.518 5.413 1.00 0.00 O ATOM 0 H TYR A 23 0.869 -12.579 5.604 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.951 -14.846 5.665 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.029 -12.882 3.542 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.057 -14.250 3.165 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.012 -14.386 5.271 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.259 -10.923 3.519 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.988 -13.070 5.898 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.227 -9.604 4.149 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.211 -9.591 5.118 1.00 0.00 H new ATOM 356 N GLY A 24 2.035 -14.947 4.292 1.00 0.00 N ATOM 357 CA GLY A 24 3.034 -15.853 3.766 1.00 0.00 C ATOM 358 C GLY A 24 3.393 -15.570 2.317 1.00 0.00 C ATOM 359 O GLY A 24 4.239 -16.256 1.746 1.00 0.00 O ATOM 0 H GLY A 24 2.353 -13.987 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.934 -15.786 4.377 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.668 -16.876 3.850 1.00 0.00 H new ATOM 363 N ILE A 25 2.758 -14.562 1.711 1.00 0.00 N ATOM 364 CA ILE A 25 3.054 -14.231 0.314 1.00 0.00 C ATOM 365 C ILE A 25 4.548 -13.960 0.130 1.00 0.00 C ATOM 366 O ILE A 25 5.301 -13.917 1.103 1.00 0.00 O ATOM 367 CB ILE A 25 2.258 -13.010 -0.216 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.010 -12.718 0.622 1.00 0.00 C ATOM 369 CG2 ILE A 25 1.862 -13.249 -1.665 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.161 -11.595 0.056 1.00 0.00 C ATOM 0 H ILE A 25 2.052 -13.973 2.153 1.00 0.00 H new ATOM 0 HA ILE A 25 2.746 -15.102 -0.265 1.00 0.00 H new ATOM 0 HB ILE A 25 2.908 -12.138 -0.142 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.406 -13.623 0.690 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.313 -12.460 1.637 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.303 -12.390 -2.036 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.759 -13.387 -2.269 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.240 -14.142 -1.730 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.708 -11.438 0.696 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.751 -10.679 0.013 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.171 -11.860 -0.948 1.00 0.00 H new ATOM 382 N GLY A 26 4.976 -13.781 -1.120 1.00 0.00 N ATOM 383 CA GLY A 26 6.379 -13.525 -1.392 1.00 0.00 C ATOM 384 C GLY A 26 6.769 -12.081 -1.147 1.00 0.00 C ATOM 385 O GLY A 26 5.972 -11.170 -1.367 1.00 0.00 O ATOM 0 H GLY A 26 4.377 -13.809 -1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.991 -14.174 -0.765 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.597 -13.785 -2.428 1.00 0.00 H new ATOM 389 N ASP A 27 8.002 -11.871 -0.692 1.00 0.00 N ATOM 390 CA ASP A 27 8.501 -10.527 -0.417 1.00 0.00 C ATOM 391 C ASP A 27 8.427 -9.649 -1.660 1.00 0.00 C ATOM 392 O ASP A 27 8.365 -8.426 -1.559 1.00 0.00 O ATOM 393 CB ASP A 27 9.940 -10.588 0.097 1.00 0.00 C ATOM 394 CG ASP A 27 10.011 -10.735 1.604 1.00 0.00 C ATOM 395 OD1 ASP A 27 9.431 -9.884 2.311 1.00 0.00 O ATOM 396 OD2 ASP A 27 10.645 -11.701 2.077 1.00 0.00 O ATOM 0 H ASP A 27 8.674 -12.615 -0.506 1.00 0.00 H new ATOM 0 HA ASP A 27 7.867 -10.085 0.352 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.455 -11.427 -0.372 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.468 -9.683 -0.202 1.00 0.00 H new ATOM 401 N TYR A 28 8.419 -10.275 -2.834 1.00 0.00 N ATOM 402 CA TYR A 28 8.333 -9.532 -4.090 1.00 0.00 C ATOM 403 C TYR A 28 7.252 -8.468 -4.002 1.00 0.00 C ATOM 404 O TYR A 28 7.450 -7.314 -4.379 1.00 0.00 O ATOM 405 CB TYR A 28 7.994 -10.470 -5.247 1.00 0.00 C ATOM 406 CG TYR A 28 8.635 -10.041 -6.540 1.00 0.00 C ATOM 407 CD1 TYR A 28 10.010 -9.898 -6.634 1.00 0.00 C ATOM 408 CD2 TYR A 28 7.865 -9.759 -7.659 1.00 0.00 C ATOM 409 CE1 TYR A 28 10.603 -9.486 -7.806 1.00 0.00 C ATOM 410 CE2 TYR A 28 8.449 -9.350 -8.840 1.00 0.00 C ATOM 411 CZ TYR A 28 9.820 -9.213 -8.909 1.00 0.00 C ATOM 412 OH TYR A 28 10.408 -8.802 -10.083 1.00 0.00 O ATOM 0 H TYR A 28 8.471 -11.288 -2.943 1.00 0.00 H new ATOM 0 HA TYR A 28 9.302 -9.065 -4.267 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.321 -11.480 -5.000 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.912 -10.508 -5.376 1.00 0.00 H new ATOM 0 HD1 TYR A 28 10.627 -10.113 -5.774 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.791 -9.861 -7.605 1.00 0.00 H new ATOM 0 HE1 TYR A 28 11.676 -9.377 -7.862 1.00 0.00 H new ATOM 0 HE2 TYR A 28 7.837 -9.139 -9.705 1.00 0.00 H new ATOM 0 HH TYR A 28 9.716 -8.653 -10.761 1.00 0.00 H new ATOM 422 N TYR A 29 6.099 -8.899 -3.522 1.00 0.00 N ATOM 423 CA TYR A 29 4.932 -8.037 -3.394 1.00 0.00 C ATOM 424 C TYR A 29 5.046 -7.055 -2.226 1.00 0.00 C ATOM 425 O TYR A 29 4.419 -6.000 -2.236 1.00 0.00 O ATOM 426 CB TYR A 29 3.677 -8.903 -3.314 1.00 0.00 C ATOM 427 CG TYR A 29 3.682 -9.968 -4.395 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.367 -9.755 -5.593 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.043 -11.185 -4.216 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.407 -10.727 -6.573 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.073 -12.159 -5.196 1.00 0.00 C ATOM 432 CZ TYR A 29 3.756 -11.926 -6.371 1.00 0.00 C ATOM 433 OH TYR A 29 3.793 -12.897 -7.346 1.00 0.00 O ATOM 0 H TYR A 29 5.943 -9.857 -3.209 1.00 0.00 H new ATOM 0 HA TYR A 29 4.866 -7.407 -4.281 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.619 -9.375 -2.333 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.791 -8.277 -3.419 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.874 -8.815 -5.756 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.512 -11.375 -3.295 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.945 -10.549 -7.492 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.564 -13.099 -5.042 1.00 0.00 H new ATOM 0 HH TYR A 29 3.286 -13.681 -7.047 1.00 0.00 H new ATOM 443 N ILE A 30 5.870 -7.362 -1.237 1.00 0.00 N ATOM 444 CA ILE A 30 6.055 -6.428 -0.134 1.00 0.00 C ATOM 445 C ILE A 30 6.914 -5.269 -0.633 1.00 0.00 C ATOM 446 O ILE A 30 6.753 -4.120 -0.217 1.00 0.00 O ATOM 447 CB ILE A 30 6.710 -7.082 1.111 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.236 -6.968 1.074 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.284 -8.530 1.266 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.736 -5.649 1.613 1.00 0.00 C ATOM 0 H ILE A 30 6.409 -8.226 -1.172 1.00 0.00 H new ATOM 0 HA ILE A 30 5.073 -6.081 0.188 1.00 0.00 H new ATOM 0 HB ILE A 30 6.356 -6.531 1.982 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.671 -7.781 1.655 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.580 -7.090 0.047 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.761 -8.957 2.148 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.201 -8.581 1.379 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.583 -9.094 0.382 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.825 -5.624 1.562 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.326 -4.834 1.017 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.418 -5.536 2.650 1.00 0.00 H new ATOM 462 N LYS A 31 7.823 -5.602 -1.546 1.00 0.00 N ATOM 463 CA LYS A 31 8.727 -4.631 -2.146 1.00 0.00 C ATOM 464 C LYS A 31 8.043 -3.882 -3.281 1.00 0.00 C ATOM 465 O LYS A 31 8.085 -2.652 -3.338 1.00 0.00 O ATOM 466 CB LYS A 31 9.968 -5.339 -2.679 1.00 0.00 C ATOM 467 CG LYS A 31 11.081 -5.478 -1.651 1.00 0.00 C ATOM 468 CD LYS A 31 11.348 -6.935 -1.306 1.00 0.00 C ATOM 469 CE LYS A 31 11.737 -7.099 0.155 1.00 0.00 C ATOM 470 NZ LYS A 31 13.202 -6.928 0.363 1.00 0.00 N ATOM 0 H LYS A 31 7.952 -6.554 -1.889 1.00 0.00 H new ATOM 0 HA LYS A 31 9.015 -3.913 -1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.686 -6.331 -3.033 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.347 -4.789 -3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.993 -5.022 -2.038 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.811 -4.933 -0.746 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.458 -7.529 -1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.145 -7.320 -1.941 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.197 -6.369 0.758 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.434 -8.087 0.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.426 -7.047 1.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.717 -7.641 -0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.488 -5.976 0.055 1.00 0.00 H new ATOM 484 N LEU A 32 7.405 -4.627 -4.185 1.00 0.00 N ATOM 485 CA LEU A 32 6.706 -4.022 -5.313 1.00 0.00 C ATOM 486 C LEU A 32 5.752 -2.920 -4.819 1.00 0.00 C ATOM 487 O LEU A 32 5.359 -2.035 -5.581 1.00 0.00 O ATOM 488 CB LEU A 32 5.985 -5.114 -6.139 1.00 0.00 C ATOM 489 CG LEU A 32 4.473 -5.191 -5.986 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.132 -5.153 -4.522 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.792 -4.058 -6.738 1.00 0.00 C ATOM 0 H LEU A 32 7.359 -5.646 -4.156 1.00 0.00 H new ATOM 0 HA LEU A 32 7.425 -3.543 -5.977 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.214 -4.952 -7.192 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.406 -6.082 -5.866 1.00 0.00 H new ATOM 0 HG LEU A 32 4.110 -6.124 -6.416 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.050 -5.208 -4.399 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.598 -6.000 -4.018 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.500 -4.224 -4.087 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.712 -4.136 -6.613 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.135 -3.102 -6.344 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.040 -4.124 -7.797 1.00 0.00 H new ATOM 503 N ILE A 33 5.408 -2.981 -3.528 1.00 0.00 N ATOM 504 CA ILE A 33 4.530 -2.002 -2.900 1.00 0.00 C ATOM 505 C ILE A 33 5.288 -0.706 -2.632 1.00 0.00 C ATOM 506 O ILE A 33 4.892 0.367 -3.089 1.00 0.00 O ATOM 507 CB ILE A 33 3.962 -2.566 -1.571 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.751 -3.458 -1.861 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.599 -1.451 -0.593 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.992 -3.901 -0.627 1.00 0.00 C ATOM 0 H ILE A 33 5.733 -3.711 -2.894 1.00 0.00 H new ATOM 0 HA ILE A 33 3.703 -1.793 -3.578 1.00 0.00 H new ATOM 0 HB ILE A 33 4.738 -3.166 -1.096 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.068 -2.921 -2.519 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.087 -4.342 -2.403 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.205 -1.886 0.325 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.489 -0.864 -0.364 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.844 -0.805 -1.041 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.151 -4.528 -0.923 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.656 -4.469 0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.622 -3.025 -0.094 1.00 0.00 H new ATOM 522 N ASN A 34 6.380 -0.816 -1.882 1.00 0.00 N ATOM 523 CA ASN A 34 7.199 0.343 -1.540 1.00 0.00 C ATOM 524 C ASN A 34 7.587 1.145 -2.783 1.00 0.00 C ATOM 525 O ASN A 34 7.891 2.334 -2.691 1.00 0.00 O ATOM 526 CB ASN A 34 8.456 -0.107 -0.798 1.00 0.00 C ATOM 527 CG ASN A 34 8.875 0.874 0.280 1.00 0.00 C ATOM 528 OD1 ASN A 34 8.107 1.173 1.196 1.00 0.00 O ATOM 529 ND2 ASN A 34 10.097 1.382 0.175 1.00 0.00 N ATOM 0 H ASN A 34 6.719 -1.698 -1.498 1.00 0.00 H new ATOM 0 HA ASN A 34 6.606 0.991 -0.895 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.278 -1.083 -0.347 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.271 -0.229 -1.511 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.434 2.048 0.870 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.699 1.106 -0.601 1.00 0.00 H new ATOM 536 N ASN A 35 7.581 0.490 -3.941 1.00 0.00 N ATOM 537 CA ASN A 35 7.937 1.151 -5.192 1.00 0.00 C ATOM 538 C ASN A 35 6.900 2.202 -5.582 1.00 0.00 C ATOM 539 O ASN A 35 7.198 3.128 -6.335 1.00 0.00 O ATOM 540 CB ASN A 35 8.077 0.119 -6.314 1.00 0.00 C ATOM 541 CG ASN A 35 9.475 -0.462 -6.394 1.00 0.00 C ATOM 542 OD1 ASN A 35 10.350 0.090 -7.060 1.00 0.00 O ATOM 543 ND2 ASN A 35 9.691 -1.581 -5.713 1.00 0.00 N ATOM 0 H ASN A 35 7.334 -0.495 -4.039 1.00 0.00 H new ATOM 0 HA ASN A 35 8.892 1.655 -5.042 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.360 -0.687 -6.154 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.825 0.585 -7.266 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.613 -2.018 -5.729 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.935 -2.004 -5.174 1.00 0.00 H new ATOM 550 N ALA A 36 5.682 2.052 -5.070 1.00 0.00 N ATOM 551 CA ALA A 36 4.605 2.989 -5.372 1.00 0.00 C ATOM 552 C ALA A 36 4.913 4.386 -4.855 1.00 0.00 C ATOM 553 O ALA A 36 5.734 4.565 -3.955 1.00 0.00 O ATOM 554 CB ALA A 36 3.293 2.490 -4.790 1.00 0.00 C ATOM 0 H ALA A 36 5.416 1.291 -4.445 1.00 0.00 H new ATOM 0 HA ALA A 36 4.515 3.050 -6.457 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.499 3.199 -5.023 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.050 1.518 -5.220 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.388 2.394 -3.708 1.00 0.00 H new ATOM 560 N LYS A 37 4.242 5.372 -5.436 1.00 0.00 N ATOM 561 CA LYS A 37 4.426 6.761 -5.047 1.00 0.00 C ATOM 562 C LYS A 37 3.238 7.248 -4.224 1.00 0.00 C ATOM 563 O LYS A 37 3.399 7.966 -3.243 1.00 0.00 O ATOM 564 CB LYS A 37 4.597 7.629 -6.291 1.00 0.00 C ATOM 565 CG LYS A 37 5.871 7.339 -7.068 1.00 0.00 C ATOM 566 CD LYS A 37 7.101 7.447 -6.184 1.00 0.00 C ATOM 567 CE LYS A 37 7.483 6.105 -5.582 1.00 0.00 C ATOM 568 NZ LYS A 37 8.926 5.796 -5.786 1.00 0.00 N ATOM 0 H LYS A 37 3.562 5.232 -6.183 1.00 0.00 H new ATOM 0 HA LYS A 37 5.323 6.837 -4.433 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.740 7.480 -6.948 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.593 8.678 -5.995 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.817 6.338 -7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.958 8.038 -7.900 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.936 7.834 -6.768 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.912 8.163 -5.385 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.260 6.109 -4.515 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.876 5.319 -6.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.147 4.873 -5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.134 5.767 -6.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.506 6.532 -5.335 1.00 0.00 H new ATOM 582 N THR A 38 2.042 6.831 -4.630 1.00 0.00 N ATOM 583 CA THR A 38 0.819 7.205 -3.930 1.00 0.00 C ATOM 584 C THR A 38 0.536 6.203 -2.812 1.00 0.00 C ATOM 585 O THR A 38 1.469 5.663 -2.216 1.00 0.00 O ATOM 586 CB THR A 38 -0.352 7.265 -4.916 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.771 5.959 -5.276 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.023 8.008 -6.192 1.00 0.00 C ATOM 0 H THR A 38 1.895 6.232 -5.443 1.00 0.00 H new ATOM 0 HA THR A 38 0.944 8.193 -3.487 1.00 0.00 H new ATOM 0 HB THR A 38 -1.142 7.805 -4.394 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.649 5.777 -4.881 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.895 8.013 -6.845 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.258 9.034 -5.954 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.806 7.513 -6.698 1.00 0.00 H new ATOM 596 N VAL A 39 -0.739 5.947 -2.521 1.00 0.00 N ATOM 597 CA VAL A 39 -1.085 4.999 -1.472 1.00 0.00 C ATOM 598 C VAL A 39 -2.314 4.163 -1.824 1.00 0.00 C ATOM 599 O VAL A 39 -2.336 2.955 -1.587 1.00 0.00 O ATOM 600 CB VAL A 39 -1.298 5.697 -0.119 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.743 6.097 0.087 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.840 4.780 0.990 1.00 0.00 C ATOM 0 H VAL A 39 -1.536 6.377 -2.991 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.233 4.325 -1.386 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.708 6.614 -0.108 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.850 6.587 1.055 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.047 6.784 -0.703 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.374 5.209 0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.989 5.270 1.952 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.418 3.856 0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.218 4.551 0.859 1.00 0.00 H new ATOM 612 N GLU A 40 -3.337 4.807 -2.378 1.00 0.00 N ATOM 613 CA GLU A 40 -4.571 4.115 -2.748 1.00 0.00 C ATOM 614 C GLU A 40 -4.277 2.803 -3.472 1.00 0.00 C ATOM 615 O GLU A 40 -4.890 1.775 -3.185 1.00 0.00 O ATOM 616 CB GLU A 40 -5.445 5.013 -3.625 1.00 0.00 C ATOM 617 CG GLU A 40 -6.920 4.932 -3.287 1.00 0.00 C ATOM 618 CD GLU A 40 -7.796 5.539 -4.368 1.00 0.00 C ATOM 619 OE1 GLU A 40 -7.370 5.548 -5.542 1.00 0.00 O ATOM 620 OE2 GLU A 40 -8.911 6.009 -4.043 1.00 0.00 O ATOM 0 H GLU A 40 -3.338 5.807 -2.581 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.109 3.882 -1.829 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.112 6.046 -3.520 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.303 4.737 -4.670 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.199 3.889 -3.140 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.103 5.447 -2.344 1.00 0.00 H new ATOM 627 N GLY A 41 -3.332 2.844 -4.403 1.00 0.00 N ATOM 628 CA GLY A 41 -2.973 1.650 -5.141 1.00 0.00 C ATOM 629 C GLY A 41 -2.036 0.754 -4.355 1.00 0.00 C ATOM 630 O GLY A 41 -2.009 -0.458 -4.554 1.00 0.00 O ATOM 0 H GLY A 41 -2.809 3.681 -4.659 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.877 1.096 -5.394 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.499 1.934 -6.081 1.00 0.00 H new ATOM 634 N VAL A 42 -1.265 1.358 -3.459 1.00 0.00 N ATOM 635 CA VAL A 42 -0.315 0.621 -2.635 1.00 0.00 C ATOM 636 C VAL A 42 -1.010 -0.391 -1.727 1.00 0.00 C ATOM 637 O VAL A 42 -0.613 -1.554 -1.659 1.00 0.00 O ATOM 638 CB VAL A 42 0.522 1.576 -1.773 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.495 0.786 -0.926 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.254 2.577 -2.653 1.00 0.00 C ATOM 0 H VAL A 42 -1.280 2.363 -3.284 1.00 0.00 H new ATOM 0 HA VAL A 42 0.337 0.081 -3.321 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.140 2.132 -1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.086 1.470 -0.317 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.943 0.106 -0.277 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.158 0.212 -1.573 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.844 3.248 -2.028 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.914 2.045 -3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.529 3.157 -3.225 1.00 0.00 H new ATOM 650 N GLU A 43 -2.039 0.056 -1.023 1.00 0.00 N ATOM 651 CA GLU A 43 -2.775 -0.823 -0.116 1.00 0.00 C ATOM 652 C GLU A 43 -3.522 -1.896 -0.899 1.00 0.00 C ATOM 653 O GLU A 43 -3.417 -3.085 -0.597 1.00 0.00 O ATOM 654 CB GLU A 43 -3.758 -0.021 0.742 1.00 0.00 C ATOM 655 CG GLU A 43 -4.313 1.210 0.047 1.00 0.00 C ATOM 656 CD GLU A 43 -5.526 1.785 0.753 1.00 0.00 C ATOM 657 OE1 GLU A 43 -6.494 1.029 0.981 1.00 0.00 O ATOM 658 OE2 GLU A 43 -5.508 2.991 1.078 1.00 0.00 O ATOM 0 H GLU A 43 -2.385 1.015 -1.059 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.054 -1.306 0.543 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.586 -0.668 1.031 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.258 0.286 1.661 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.535 1.972 -0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.582 0.953 -0.978 1.00 0.00 H new ATOM 665 N SER A 44 -4.263 -1.468 -1.912 1.00 0.00 N ATOM 666 CA SER A 44 -5.013 -2.393 -2.748 1.00 0.00 C ATOM 667 C SER A 44 -4.061 -3.258 -3.567 1.00 0.00 C ATOM 668 O SER A 44 -4.416 -4.355 -3.999 1.00 0.00 O ATOM 669 CB SER A 44 -5.960 -1.625 -3.668 1.00 0.00 C ATOM 670 OG SER A 44 -7.249 -2.214 -3.683 1.00 0.00 O ATOM 0 H SER A 44 -4.360 -0.487 -2.174 1.00 0.00 H new ATOM 0 HA SER A 44 -5.605 -3.044 -2.105 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.034 -0.590 -3.336 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.554 -1.607 -4.679 1.00 0.00 H new ATOM 0 HG SER A 44 -7.836 -1.702 -4.278 1.00 0.00 H new ATOM 676 N LEU A 45 -2.842 -2.759 -3.766 1.00 0.00 N ATOM 677 CA LEU A 45 -1.825 -3.486 -4.522 1.00 0.00 C ATOM 678 C LEU A 45 -1.636 -4.886 -3.946 1.00 0.00 C ATOM 679 O LEU A 45 -1.816 -5.884 -4.644 1.00 0.00 O ATOM 680 CB LEU A 45 -0.498 -2.715 -4.489 1.00 0.00 C ATOM 681 CG LEU A 45 -0.080 -2.007 -5.791 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.126 -2.691 -6.411 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.223 -1.898 -6.795 1.00 0.00 C ATOM 0 H LEU A 45 -2.535 -1.853 -3.413 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.155 -3.579 -5.557 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.558 -1.967 -3.698 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.293 -3.411 -4.210 1.00 0.00 H new ATOM 0 HG LEU A 45 0.196 -0.987 -5.522 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.405 -2.175 -7.330 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.961 -2.662 -5.711 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.879 -3.728 -6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.871 -1.391 -7.693 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.574 -2.896 -7.056 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.042 -1.329 -6.354 1.00 0.00 H new ATOM 694 N LYS A 46 -1.287 -4.951 -2.664 1.00 0.00 N ATOM 695 CA LYS A 46 -1.090 -6.228 -1.994 1.00 0.00 C ATOM 696 C LYS A 46 -2.435 -6.934 -1.802 1.00 0.00 C ATOM 697 O LYS A 46 -2.565 -8.131 -2.040 1.00 0.00 O ATOM 698 CB LYS A 46 -0.370 -6.014 -0.648 1.00 0.00 C ATOM 699 CG LYS A 46 -0.887 -6.874 0.501 1.00 0.00 C ATOM 700 CD LYS A 46 -2.092 -6.236 1.176 1.00 0.00 C ATOM 701 CE LYS A 46 -2.428 -6.924 2.488 1.00 0.00 C ATOM 702 NZ LYS A 46 -2.944 -5.963 3.501 1.00 0.00 N ATOM 0 H LYS A 46 -1.136 -4.135 -2.071 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.461 -6.867 -2.614 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.692 -6.216 -0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.461 -4.965 -0.367 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.159 -7.860 0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.093 -7.020 1.234 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.891 -5.181 1.359 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.952 -6.285 0.508 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.173 -7.700 2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.538 -7.419 2.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.201 -5.763 4.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.223 -5.079 3.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.770 -6.375 3.981 1.00 0.00 H new ATOM 716 N ASN A 47 -3.437 -6.187 -1.374 1.00 0.00 N ATOM 717 CA ASN A 47 -4.763 -6.759 -1.162 1.00 0.00 C ATOM 718 C ASN A 47 -5.293 -7.369 -2.454 1.00 0.00 C ATOM 719 O ASN A 47 -6.075 -8.319 -2.430 1.00 0.00 O ATOM 720 CB ASN A 47 -5.729 -5.689 -0.647 1.00 0.00 C ATOM 721 CG ASN A 47 -6.765 -6.256 0.305 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.911 -6.494 -0.078 1.00 0.00 O ATOM 723 ND2 ASN A 47 -6.365 -6.474 1.552 1.00 0.00 N ATOM 0 H ASN A 47 -3.364 -5.191 -1.167 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.683 -7.547 -0.413 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.164 -4.906 -0.141 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.234 -5.222 -1.493 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -7.017 -6.854 2.238 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.405 -6.262 1.824 1.00 0.00 H new ATOM 730 N GLU A 48 -4.847 -6.824 -3.579 1.00 0.00 N ATOM 731 CA GLU A 48 -5.260 -7.325 -4.885 1.00 0.00 C ATOM 732 C GLU A 48 -4.475 -8.582 -5.227 1.00 0.00 C ATOM 733 O GLU A 48 -5.013 -9.533 -5.795 1.00 0.00 O ATOM 734 CB GLU A 48 -5.048 -6.258 -5.960 1.00 0.00 C ATOM 735 CG GLU A 48 -5.537 -6.678 -7.337 1.00 0.00 C ATOM 736 CD GLU A 48 -4.505 -6.440 -8.423 1.00 0.00 C ATOM 737 OE1 GLU A 48 -3.585 -5.625 -8.199 1.00 0.00 O ATOM 738 OE2 GLU A 48 -4.616 -7.069 -9.495 1.00 0.00 O ATOM 0 H GLU A 48 -4.200 -6.036 -3.614 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.322 -7.568 -4.848 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.565 -5.346 -5.662 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.986 -6.018 -6.018 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.800 -7.736 -7.317 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.446 -6.127 -7.579 1.00 0.00 H new ATOM 745 N ILE A 49 -3.201 -8.586 -4.850 1.00 0.00 N ATOM 746 CA ILE A 49 -2.341 -9.738 -5.089 1.00 0.00 C ATOM 747 C ILE A 49 -2.868 -10.938 -4.315 1.00 0.00 C ATOM 748 O ILE A 49 -2.692 -12.088 -4.714 1.00 0.00 O ATOM 749 CB ILE A 49 -0.871 -9.458 -4.681 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.692 -9.471 -3.152 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.407 -8.128 -5.258 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.668 -9.926 -2.706 1.00 0.00 C ATOM 0 H ILE A 49 -2.742 -7.806 -4.379 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.354 -9.947 -6.159 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.255 -10.258 -5.091 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.875 -8.468 -2.765 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.446 -10.124 -2.713 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.626 -7.944 -4.964 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.474 -8.160 -6.345 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.040 -7.326 -4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.719 -9.909 -1.617 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.847 -10.941 -3.061 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.427 -9.259 -3.115 1.00 0.00 H new ATOM 764 N LEU A 50 -3.516 -10.639 -3.196 1.00 0.00 N ATOM 765 CA LEU A 50 -4.085 -11.653 -2.332 1.00 0.00 C ATOM 766 C LEU A 50 -5.391 -12.176 -2.914 1.00 0.00 C ATOM 767 O LEU A 50 -5.728 -13.348 -2.749 1.00 0.00 O ATOM 768 CB LEU A 50 -4.298 -11.062 -0.941 1.00 0.00 C ATOM 769 CG LEU A 50 -3.004 -10.790 -0.173 1.00 0.00 C ATOM 770 CD1 LEU A 50 -3.110 -9.494 0.612 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.668 -11.957 0.743 1.00 0.00 C ATOM 0 H LEU A 50 -3.659 -9.685 -2.866 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.399 -12.497 -2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.855 -10.130 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.917 -11.745 -0.359 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.193 -10.683 -0.893 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.179 -9.318 1.152 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.293 -8.667 -0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.933 -9.565 1.323 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.744 -11.744 1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.478 -12.103 1.458 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.541 -12.862 0.148 1.00 0.00 H new ATOM 783 N LYS A 51 -6.109 -11.309 -3.621 1.00 0.00 N ATOM 784 CA LYS A 51 -7.359 -11.705 -4.254 1.00 0.00 C ATOM 785 C LYS A 51 -7.093 -12.808 -5.274 1.00 0.00 C ATOM 786 O LYS A 51 -7.984 -13.584 -5.618 1.00 0.00 O ATOM 787 CB LYS A 51 -8.018 -10.504 -4.935 1.00 0.00 C ATOM 788 CG LYS A 51 -9.517 -10.663 -5.131 1.00 0.00 C ATOM 789 CD LYS A 51 -10.301 -9.933 -4.051 1.00 0.00 C ATOM 790 CE LYS A 51 -10.799 -10.889 -2.980 1.00 0.00 C ATOM 791 NZ LYS A 51 -11.608 -10.191 -1.943 1.00 0.00 N ATOM 0 H LYS A 51 -5.848 -10.334 -3.769 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.038 -12.082 -3.489 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.831 -9.611 -4.339 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.548 -10.344 -5.905 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.800 -10.278 -6.111 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.776 -11.722 -5.118 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.670 -9.171 -3.594 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.149 -9.417 -4.502 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.400 -11.671 -3.443 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.948 -11.379 -2.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.928 -10.879 -1.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.027 -9.461 -1.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.434 -9.745 -2.390 1.00 0.00 H new ATOM 805 N ALA A 52 -5.848 -12.870 -5.746 1.00 0.00 N ATOM 806 CA ALA A 52 -5.439 -13.873 -6.718 1.00 0.00 C ATOM 807 C ALA A 52 -3.987 -14.281 -6.490 1.00 0.00 C ATOM 808 O ALA A 52 -3.095 -13.884 -7.239 1.00 0.00 O ATOM 809 CB ALA A 52 -5.624 -13.342 -8.132 1.00 0.00 C ATOM 0 H ALA A 52 -5.104 -12.231 -5.466 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.067 -14.754 -6.590 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.314 -14.102 -8.849 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.674 -13.096 -8.294 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.017 -12.447 -8.267 1.00 0.00 H new