USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 429 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 11 LYS NZ :NH3+ 165:sc= 0.0197 (180deg=-0.0597) USER MOD Set 1.2: A 46 LYS NZ :NH3+ -123:sc= -0.768! (180deg=-1.84!) USER MOD Set 1.3: A 47 TYR OH : rot 39:sc= 1.06 USER MOD Single : A 7 SER OG : rot 25:sc= 0.136 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.0775 X(o=0.078,f=0) USER MOD Single : A 21 SER OG : rot -91:sc= 0.825 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -2.48! C(o=-2.5!,f=-3.6!) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.114 F(o=-0.88,f=-0.11) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 36 ASN : amide:sc= 0.0798 K(o=0.08,f=-7.4!) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.547 USER MOD Single : A 41 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.496) USER MOD Single : A 42 ASN :FLIP amide:sc= 0.638 F(o=0,f=0.64) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -0.0486 X(o=-0.049,f=-0.42) USER MOD Single : A 70 GLN : amide:sc= -0.203 K(o=-0.2,f=-4.6!) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N SER A 7 6.265 4.998 0.818 1.00 0.00 N ATOM 106 CA SER A 7 7.107 4.414 1.854 1.00 0.00 C ATOM 107 C SER A 7 7.512 2.985 1.500 1.00 0.00 C ATOM 108 O SER A 7 6.866 2.325 0.678 1.00 0.00 O ATOM 109 CB SER A 7 6.369 4.426 3.194 1.00 0.00 C ATOM 110 OG SER A 7 5.914 5.732 3.512 1.00 0.00 O ATOM 0 HA SER A 7 8.013 5.015 1.930 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.522 3.742 3.153 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.031 4.066 3.981 1.00 0.00 H new ATOM 0 HG SER A 7 5.805 6.250 2.687 1.00 0.00 H new ATOM 116 N GLU A 8 8.586 2.516 2.132 1.00 0.00 N ATOM 117 CA GLU A 8 9.069 1.151 1.943 1.00 0.00 C ATOM 118 C GLU A 8 7.990 0.160 2.353 1.00 0.00 C ATOM 119 O GLU A 8 7.944 -0.959 1.854 1.00 0.00 O ATOM 120 CB GLU A 8 10.333 0.881 2.772 1.00 0.00 C ATOM 121 CG GLU A 8 11.306 2.048 2.850 1.00 0.00 C ATOM 122 CD GLU A 8 10.883 3.086 3.869 1.00 0.00 C ATOM 123 OE1 GLU A 8 11.153 2.889 5.069 1.00 0.00 O ATOM 124 OE2 GLU A 8 10.267 4.095 3.474 1.00 0.00 O ATOM 0 H GLU A 8 9.142 3.068 2.785 1.00 0.00 H new ATOM 0 HA GLU A 8 9.313 1.030 0.888 1.00 0.00 H new ATOM 0 HB2 GLU A 8 10.035 0.606 3.784 1.00 0.00 H new ATOM 0 HB3 GLU A 8 10.852 0.021 2.348 1.00 0.00 H new ATOM 0 HG2 GLU A 8 12.297 1.674 3.106 1.00 0.00 H new ATOM 0 HG3 GLU A 8 11.386 2.517 1.869 1.00 0.00 H new ATOM 131 N GLU A 9 7.126 0.601 3.264 1.00 0.00 N ATOM 132 CA GLU A 9 6.019 -0.208 3.757 1.00 0.00 C ATOM 133 C GLU A 9 5.186 -0.757 2.601 1.00 0.00 C ATOM 134 O GLU A 9 4.754 -1.902 2.632 1.00 0.00 O ATOM 135 CB GLU A 9 5.128 0.640 4.667 1.00 0.00 C ATOM 136 CG GLU A 9 4.053 -0.152 5.396 1.00 0.00 C ATOM 137 CD GLU A 9 4.598 -0.964 6.554 1.00 0.00 C ATOM 138 OE1 GLU A 9 5.169 -2.050 6.320 1.00 0.00 O ATOM 139 OE2 GLU A 9 4.443 -0.523 7.713 1.00 0.00 O ATOM 0 H GLU A 9 7.175 1.531 3.680 1.00 0.00 H new ATOM 0 HA GLU A 9 6.431 -1.047 4.317 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.754 1.145 5.403 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.650 1.416 4.069 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.292 0.535 5.767 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.561 -0.821 4.690 1.00 0.00 H new ATOM 146 N PHE A 10 4.986 0.064 1.574 1.00 0.00 N ATOM 147 CA PHE A 10 4.170 -0.328 0.430 1.00 0.00 C ATOM 148 C PHE A 10 4.860 -1.433 -0.369 1.00 0.00 C ATOM 149 O PHE A 10 4.243 -2.437 -0.718 1.00 0.00 O ATOM 150 CB PHE A 10 3.887 0.885 -0.461 1.00 0.00 C ATOM 151 CG PHE A 10 2.786 0.656 -1.458 1.00 0.00 C ATOM 152 CD1 PHE A 10 1.465 0.601 -1.044 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.072 0.498 -2.803 1.00 0.00 C ATOM 154 CE1 PHE A 10 0.447 0.394 -1.953 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.058 0.290 -3.719 1.00 0.00 C ATOM 156 CZ PHE A 10 0.744 0.237 -3.293 1.00 0.00 C ATOM 0 H PHE A 10 5.377 1.004 1.511 1.00 0.00 H new ATOM 0 HA PHE A 10 3.220 -0.716 0.798 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.624 1.735 0.169 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.799 1.154 -0.995 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.229 0.722 0.003 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.097 0.538 -3.140 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.579 0.355 -1.618 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.292 0.169 -4.766 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.050 0.073 -4.007 1.00 0.00 H new ATOM 166 N LYS A 11 6.149 -1.248 -0.638 1.00 0.00 N ATOM 167 CA LYS A 11 6.944 -2.269 -1.317 1.00 0.00 C ATOM 168 C LYS A 11 6.963 -3.548 -0.479 1.00 0.00 C ATOM 169 O LYS A 11 6.801 -4.656 -0.991 1.00 0.00 O ATOM 170 CB LYS A 11 8.385 -1.786 -1.509 1.00 0.00 C ATOM 171 CG LYS A 11 8.524 -0.424 -2.177 1.00 0.00 C ATOM 172 CD LYS A 11 9.982 0.020 -2.187 1.00 0.00 C ATOM 173 CE LYS A 11 10.173 1.407 -2.785 1.00 0.00 C ATOM 174 NZ LYS A 11 11.579 1.881 -2.636 1.00 0.00 N ATOM 0 H LYS A 11 6.666 -0.402 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 11 6.495 -2.464 -2.291 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.872 -1.747 -0.535 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.923 -2.523 -2.105 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.146 -0.473 -3.198 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.918 0.311 -1.647 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.366 0.013 -1.167 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.572 -0.700 -2.754 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.905 1.388 -3.841 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.498 2.110 -2.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.739 2.696 -3.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.747 2.165 -1.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.233 1.114 -2.892 1.00 0.00 H new ATOM 188 N ARG A 12 7.161 -3.356 0.819 1.00 0.00 N ATOM 189 CA ARG A 12 7.201 -4.437 1.800 1.00 0.00 C ATOM 190 C ARG A 12 5.901 -5.238 1.790 1.00 0.00 C ATOM 191 O ARG A 12 5.914 -6.465 1.700 1.00 0.00 O ATOM 192 CB ARG A 12 7.431 -3.816 3.180 1.00 0.00 C ATOM 193 CG ARG A 12 7.506 -4.794 4.339 1.00 0.00 C ATOM 194 CD ARG A 12 7.603 -4.031 5.649 1.00 0.00 C ATOM 195 NE ARG A 12 7.792 -4.899 6.807 1.00 0.00 N ATOM 196 CZ ARG A 12 7.373 -4.594 8.035 1.00 0.00 C ATOM 197 NH1 ARG A 12 6.632 -3.510 8.237 1.00 0.00 N ATOM 198 NH2 ARG A 12 7.677 -5.385 9.056 1.00 0.00 N ATOM 0 H ARG A 12 7.301 -2.432 1.227 1.00 0.00 H new ATOM 0 HA ARG A 12 8.009 -5.126 1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.359 -3.244 3.151 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.626 -3.108 3.378 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.624 -5.434 4.345 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.372 -5.446 4.222 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.433 -3.327 5.591 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.696 -3.443 5.788 1.00 0.00 H new ATOM 0 HE ARG A 12 8.271 -5.789 6.669 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.383 -2.909 7.451 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.313 -3.279 9.178 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.232 -6.227 8.901 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.356 -5.151 9.996 1.00 0.00 H new ATOM 212 N ASP A 13 4.786 -4.526 1.870 1.00 0.00 N ATOM 213 CA ASP A 13 3.469 -5.151 1.928 1.00 0.00 C ATOM 214 C ASP A 13 3.155 -5.876 0.624 1.00 0.00 C ATOM 215 O ASP A 13 2.552 -6.949 0.628 1.00 0.00 O ATOM 216 CB ASP A 13 2.400 -4.095 2.213 1.00 0.00 C ATOM 217 CG ASP A 13 1.037 -4.704 2.468 1.00 0.00 C ATOM 218 OD1 ASP A 13 0.897 -5.457 3.455 1.00 0.00 O ATOM 219 OD2 ASP A 13 0.097 -4.419 1.698 1.00 0.00 O ATOM 0 H ASP A 13 4.766 -3.507 1.896 1.00 0.00 H new ATOM 0 HA ASP A 13 3.471 -5.884 2.735 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.699 -3.505 3.079 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.336 -3.410 1.368 1.00 0.00 H new ATOM 224 N ALA A 14 3.599 -5.290 -0.485 1.00 0.00 N ATOM 225 CA ALA A 14 3.402 -5.877 -1.806 1.00 0.00 C ATOM 226 C ALA A 14 4.066 -7.250 -1.900 1.00 0.00 C ATOM 227 O ALA A 14 3.465 -8.209 -2.386 1.00 0.00 O ATOM 228 CB ALA A 14 3.949 -4.945 -2.881 1.00 0.00 C ATOM 0 H ALA A 14 4.101 -4.402 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 14 2.332 -6.010 -1.966 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.797 -5.393 -3.863 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.427 -3.989 -2.834 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.015 -4.785 -2.716 1.00 0.00 H new ATOM 234 N VAL A 15 5.300 -7.344 -1.418 1.00 0.00 N ATOM 235 CA VAL A 15 6.023 -8.609 -1.426 1.00 0.00 C ATOM 236 C VAL A 15 5.418 -9.580 -0.412 1.00 0.00 C ATOM 237 O VAL A 15 5.353 -10.785 -0.654 1.00 0.00 O ATOM 238 CB VAL A 15 7.527 -8.409 -1.127 1.00 0.00 C ATOM 239 CG1 VAL A 15 8.275 -9.734 -1.185 1.00 0.00 C ATOM 240 CG2 VAL A 15 8.134 -7.412 -2.100 1.00 0.00 C ATOM 0 H VAL A 15 5.819 -6.562 -1.018 1.00 0.00 H new ATOM 0 HA VAL A 15 5.929 -9.030 -2.427 1.00 0.00 H new ATOM 0 HB VAL A 15 7.622 -8.011 -0.117 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.330 -9.566 -0.971 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.860 -10.419 -0.446 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.171 -10.167 -2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.193 -7.283 -1.875 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.022 -7.783 -3.119 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.623 -6.454 -2.005 1.00 0.00 H new ATOM 250 N ALA A 16 4.956 -9.046 0.715 1.00 0.00 N ATOM 251 CA ALA A 16 4.322 -9.861 1.748 1.00 0.00 C ATOM 252 C ALA A 16 3.028 -10.485 1.236 1.00 0.00 C ATOM 253 O ALA A 16 2.663 -11.597 1.618 1.00 0.00 O ATOM 254 CB ALA A 16 4.058 -9.025 2.989 1.00 0.00 C ATOM 0 H ALA A 16 5.009 -8.052 0.937 1.00 0.00 H new ATOM 0 HA ALA A 16 5.003 -10.671 2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.585 -9.644 3.751 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.001 -8.635 3.372 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.398 -8.195 2.735 1.00 0.00 H new ATOM 260 N LEU A 17 2.335 -9.763 0.368 1.00 0.00 N ATOM 261 CA LEU A 17 1.122 -10.272 -0.256 1.00 0.00 C ATOM 262 C LEU A 17 1.468 -11.426 -1.195 1.00 0.00 C ATOM 263 O LEU A 17 0.708 -12.383 -1.327 1.00 0.00 O ATOM 264 CB LEU A 17 0.418 -9.151 -1.030 1.00 0.00 C ATOM 265 CG LEU A 17 -1.099 -9.046 -0.818 1.00 0.00 C ATOM 266 CD1 LEU A 17 -1.803 -10.326 -1.241 1.00 0.00 C ATOM 267 CD2 LEU A 17 -1.417 -8.719 0.633 1.00 0.00 C ATOM 0 H LEU A 17 2.593 -8.819 0.079 1.00 0.00 H new ATOM 0 HA LEU A 17 0.448 -10.637 0.519 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.872 -8.201 -0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.609 -9.294 -2.094 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.468 -8.235 -1.446 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.876 -10.222 -1.079 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.612 -10.514 -2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.426 -11.161 -0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.497 -8.649 0.762 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.025 -9.506 1.278 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.957 -7.768 0.901 1.00 0.00 H new ATOM 279 N TYR A 18 2.639 -11.342 -1.817 1.00 0.00 N ATOM 280 CA TYR A 18 3.100 -12.380 -2.734 1.00 0.00 C ATOM 281 C TYR A 18 3.374 -13.686 -1.987 1.00 0.00 C ATOM 282 O TYR A 18 3.334 -14.772 -2.570 1.00 0.00 O ATOM 283 CB TYR A 18 4.359 -11.914 -3.473 1.00 0.00 C ATOM 284 CG TYR A 18 4.840 -12.885 -4.528 1.00 0.00 C ATOM 285 CD1 TYR A 18 4.105 -13.098 -5.687 1.00 0.00 C ATOM 286 CD2 TYR A 18 6.030 -13.589 -4.368 1.00 0.00 C ATOM 287 CE1 TYR A 18 4.538 -13.981 -6.656 1.00 0.00 C ATOM 288 CE2 TYR A 18 6.470 -14.475 -5.334 1.00 0.00 C ATOM 289 CZ TYR A 18 5.719 -14.668 -6.473 1.00 0.00 C ATOM 290 OH TYR A 18 6.154 -15.544 -7.439 1.00 0.00 O ATOM 0 H TYR A 18 3.288 -10.564 -1.703 1.00 0.00 H new ATOM 0 HA TYR A 18 2.312 -12.565 -3.464 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.158 -10.951 -3.943 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.157 -11.755 -2.748 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.178 -12.563 -5.833 1.00 0.00 H new ATOM 0 HD2 TYR A 18 6.619 -13.441 -3.475 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.955 -14.133 -7.552 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.397 -15.012 -5.197 1.00 0.00 H new ATOM 0 HH TYR A 18 7.003 -15.946 -7.158 1.00 0.00 H new ATOM 300 N GLU A 19 3.647 -13.580 -0.692 1.00 0.00 N ATOM 301 CA GLU A 19 3.825 -14.760 0.151 1.00 0.00 C ATOM 302 C GLU A 19 2.513 -15.528 0.250 1.00 0.00 C ATOM 303 O GLU A 19 2.497 -16.731 0.493 1.00 0.00 O ATOM 304 CB GLU A 19 4.286 -14.365 1.554 1.00 0.00 C ATOM 305 CG GLU A 19 5.559 -13.536 1.589 1.00 0.00 C ATOM 306 CD GLU A 19 5.965 -13.173 3.004 1.00 0.00 C ATOM 307 OE1 GLU A 19 5.222 -12.419 3.667 1.00 0.00 O ATOM 308 OE2 GLU A 19 7.021 -13.653 3.469 1.00 0.00 O ATOM 0 H GLU A 19 3.750 -12.691 -0.202 1.00 0.00 H new ATOM 0 HA GLU A 19 4.589 -15.390 -0.304 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.488 -13.803 2.040 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.441 -15.271 2.140 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.366 -14.092 1.112 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.414 -12.625 1.009 1.00 0.00 H new ATOM 315 N ASN A 20 1.414 -14.819 0.039 1.00 0.00 N ATOM 316 CA ASN A 20 0.083 -15.391 0.157 1.00 0.00 C ATOM 317 C ASN A 20 -0.488 -15.705 -1.221 1.00 0.00 C ATOM 318 O ASN A 20 -1.702 -15.821 -1.392 1.00 0.00 O ATOM 319 CB ASN A 20 -0.831 -14.414 0.898 1.00 0.00 C ATOM 320 CG ASN A 20 -0.503 -14.316 2.377 1.00 0.00 C ATOM 321 OD1 ASN A 20 -1.038 -15.067 3.199 1.00 0.00 O ATOM 322 ND2 ASN A 20 0.375 -13.390 2.733 1.00 0.00 N ATOM 0 H ASN A 20 1.421 -13.832 -0.219 1.00 0.00 H new ATOM 0 HA ASN A 20 0.147 -16.322 0.721 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.745 -13.427 0.444 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.867 -14.730 0.780 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.630 -13.279 3.714 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.796 -12.788 2.026 1.00 0.00 H new ATOM 329 N SER A 21 0.403 -15.874 -2.194 1.00 0.00 N ATOM 330 CA SER A 21 0.012 -16.123 -3.579 1.00 0.00 C ATOM 331 C SER A 21 -0.736 -17.443 -3.731 1.00 0.00 C ATOM 332 O SER A 21 -1.407 -17.671 -4.739 1.00 0.00 O ATOM 333 CB SER A 21 1.241 -16.110 -4.480 1.00 0.00 C ATOM 334 OG SER A 21 2.264 -16.946 -3.963 1.00 0.00 O ATOM 0 H SER A 21 1.412 -15.843 -2.046 1.00 0.00 H new ATOM 0 HA SER A 21 -0.667 -15.324 -3.878 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.966 -16.444 -5.480 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.614 -15.090 -4.576 1.00 0.00 H new ATOM 0 HG SER A 21 2.855 -16.420 -3.384 1.00 0.00 H new ATOM 340 N ASP A 22 -0.617 -18.306 -2.730 1.00 0.00 N ATOM 341 CA ASP A 22 -1.356 -19.568 -2.697 1.00 0.00 C ATOM 342 C ASP A 22 -2.835 -19.331 -2.984 1.00 0.00 C ATOM 343 O ASP A 22 -3.476 -20.091 -3.713 1.00 0.00 O ATOM 344 CB ASP A 22 -1.197 -20.236 -1.329 1.00 0.00 C ATOM 345 CG ASP A 22 -1.936 -21.557 -1.232 1.00 0.00 C ATOM 346 OD1 ASP A 22 -3.151 -21.549 -0.935 1.00 0.00 O ATOM 347 OD2 ASP A 22 -1.302 -22.613 -1.440 1.00 0.00 O ATOM 0 H ASP A 22 -0.012 -18.156 -1.923 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.949 -20.224 -3.467 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.138 -20.402 -1.131 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.564 -19.562 -0.555 1.00 0.00 H new ATOM 352 N GLY A 23 -3.358 -18.255 -2.421 1.00 0.00 N ATOM 353 CA GLY A 23 -4.743 -17.894 -2.638 1.00 0.00 C ATOM 354 C GLY A 23 -4.890 -16.524 -3.269 1.00 0.00 C ATOM 355 O GLY A 23 -5.974 -15.936 -3.252 1.00 0.00 O ATOM 0 H GLY A 23 -2.843 -17.619 -1.812 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.214 -18.639 -3.279 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.274 -17.912 -1.686 1.00 0.00 H new ATOM 359 N ALA A 24 -3.806 -16.013 -3.834 1.00 0.00 N ATOM 360 CA ALA A 24 -3.814 -14.692 -4.446 1.00 0.00 C ATOM 361 C ALA A 24 -3.019 -14.696 -5.744 1.00 0.00 C ATOM 362 O ALA A 24 -1.808 -14.913 -5.743 1.00 0.00 O ATOM 363 CB ALA A 24 -3.254 -13.655 -3.482 1.00 0.00 C ATOM 0 H ALA A 24 -2.908 -16.494 -3.881 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.846 -14.428 -4.677 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.267 -12.673 -3.956 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.864 -13.631 -2.579 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.229 -13.918 -3.220 1.00 0.00 H new ATOM 369 N SER A 25 -3.709 -14.474 -6.849 1.00 0.00 N ATOM 370 CA SER A 25 -3.068 -14.432 -8.154 1.00 0.00 C ATOM 371 C SER A 25 -2.208 -13.177 -8.289 1.00 0.00 C ATOM 372 O SER A 25 -2.447 -12.178 -7.607 1.00 0.00 O ATOM 373 CB SER A 25 -4.129 -14.471 -9.260 1.00 0.00 C ATOM 374 OG SER A 25 -3.533 -14.501 -10.550 1.00 0.00 O ATOM 0 H SER A 25 -4.717 -14.319 -6.870 1.00 0.00 H new ATOM 0 HA SER A 25 -2.421 -15.304 -8.253 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.761 -15.349 -9.129 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.776 -13.598 -9.177 1.00 0.00 H new ATOM 0 HG SER A 25 -4.234 -14.527 -11.234 1.00 0.00 H new ATOM 380 N LEU A 26 -1.210 -13.240 -9.167 1.00 0.00 N ATOM 381 CA LEU A 26 -0.331 -12.106 -9.428 1.00 0.00 C ATOM 382 C LEU A 26 -1.160 -10.884 -9.817 1.00 0.00 C ATOM 383 O LEU A 26 -0.917 -9.776 -9.338 1.00 0.00 O ATOM 384 CB LEU A 26 0.674 -12.472 -10.534 1.00 0.00 C ATOM 385 CG LEU A 26 1.930 -11.585 -10.643 1.00 0.00 C ATOM 386 CD1 LEU A 26 1.611 -10.243 -11.283 1.00 0.00 C ATOM 387 CD2 LEU A 26 2.568 -11.387 -9.273 1.00 0.00 C ATOM 0 H LEU A 26 -0.990 -14.073 -9.713 1.00 0.00 H new ATOM 0 HA LEU A 26 0.229 -11.861 -8.525 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.996 -13.501 -10.375 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.153 -12.445 -11.491 1.00 0.00 H new ATOM 0 HG LEU A 26 2.643 -12.099 -11.288 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.519 -9.644 -11.344 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.214 -10.403 -12.285 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.870 -9.719 -10.679 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.453 -10.758 -9.371 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.853 -10.906 -8.605 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.854 -12.355 -8.862 1.00 0.00 H new ATOM 399 N GLN A 27 -2.156 -11.101 -10.668 1.00 0.00 N ATOM 400 CA GLN A 27 -3.060 -10.032 -11.061 1.00 0.00 C ATOM 401 C GLN A 27 -3.903 -9.580 -9.876 1.00 0.00 C ATOM 402 O GLN A 27 -4.032 -8.387 -9.631 1.00 0.00 O ATOM 403 CB GLN A 27 -3.976 -10.477 -12.207 1.00 0.00 C ATOM 404 CG GLN A 27 -5.007 -9.426 -12.599 1.00 0.00 C ATOM 405 CD GLN A 27 -4.374 -8.153 -13.132 1.00 0.00 C ATOM 406 OE1 GLN A 27 -3.303 -8.182 -13.736 1.00 0.00 O ATOM 407 NE2 GLN A 27 -5.035 -7.028 -12.906 1.00 0.00 N ATOM 0 H GLN A 27 -2.356 -12.005 -11.097 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.452 -9.196 -11.406 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.366 -10.719 -13.077 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.493 -11.391 -11.915 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.672 -9.841 -13.356 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.622 -9.185 -11.732 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.921 -7.050 -12.401 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.658 -6.140 -13.237 1.00 0.00 H new ATOM 416 N GLN A 28 -4.453 -10.546 -9.141 1.00 0.00 N ATOM 417 CA GLN A 28 -5.354 -10.268 -8.021 1.00 0.00 C ATOM 418 C GLN A 28 -4.711 -9.295 -7.036 1.00 0.00 C ATOM 419 O GLN A 28 -5.336 -8.329 -6.612 1.00 0.00 O ATOM 420 CB GLN A 28 -5.731 -11.580 -7.318 1.00 0.00 C ATOM 421 CG GLN A 28 -6.990 -11.509 -6.460 1.00 0.00 C ATOM 422 CD GLN A 28 -6.730 -11.108 -5.019 1.00 0.00 C ATOM 423 OE1 GLN A 28 -6.853 -9.825 -4.726 1.00 0.00 O flip ATOM 424 NE2 GLN A 28 -6.455 -11.954 -4.167 1.00 0.00 N flip ATOM 0 H GLN A 28 -4.288 -11.539 -9.303 1.00 0.00 H new ATOM 0 HA GLN A 28 -6.260 -9.802 -8.408 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -5.867 -12.354 -8.073 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -4.897 -11.891 -6.689 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -7.682 -10.795 -6.906 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -7.482 -12.481 -6.473 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -6.369 -12.935 -4.432 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.314 -11.673 -3.197 1.00 0.00 H new ATOM 433 N ILE A 29 -3.451 -9.545 -6.698 1.00 0.00 N ATOM 434 CA ILE A 29 -2.719 -8.685 -5.772 1.00 0.00 C ATOM 435 C ILE A 29 -2.664 -7.244 -6.278 1.00 0.00 C ATOM 436 O ILE A 29 -3.110 -6.320 -5.596 1.00 0.00 O ATOM 437 CB ILE A 29 -1.281 -9.196 -5.550 1.00 0.00 C ATOM 438 CG1 ILE A 29 -1.301 -10.644 -5.054 1.00 0.00 C ATOM 439 CG2 ILE A 29 -0.549 -8.303 -4.559 1.00 0.00 C ATOM 440 CD1 ILE A 29 0.074 -11.258 -4.928 1.00 0.00 C ATOM 0 H ILE A 29 -2.914 -10.337 -7.051 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.258 -8.711 -4.825 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.750 -9.164 -6.501 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.797 -10.680 -4.084 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.897 -11.246 -5.739 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.465 -8.676 -4.413 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.508 -7.285 -4.947 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.078 -8.307 -3.606 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.017 -12.284 -4.572 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.565 -11.254 -5.901 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.667 -10.679 -4.220 1.00 0.00 H new ATOM 452 N ALA A 30 -2.134 -7.062 -7.480 1.00 0.00 N ATOM 453 CA ALA A 30 -1.990 -5.731 -8.056 1.00 0.00 C ATOM 454 C ALA A 30 -3.354 -5.094 -8.308 1.00 0.00 C ATOM 455 O ALA A 30 -3.540 -3.893 -8.110 1.00 0.00 O ATOM 456 CB ALA A 30 -1.193 -5.802 -9.348 1.00 0.00 C ATOM 0 H ALA A 30 -1.797 -7.819 -8.075 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.452 -5.107 -7.343 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.092 -4.802 -9.769 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.204 -6.211 -9.143 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.711 -6.445 -10.060 1.00 0.00 H new ATOM 462 N ASN A 31 -4.301 -5.920 -8.726 1.00 0.00 N ATOM 463 CA ASN A 31 -5.651 -5.474 -9.053 1.00 0.00 C ATOM 464 C ASN A 31 -6.384 -4.991 -7.803 1.00 0.00 C ATOM 465 O ASN A 31 -7.148 -4.026 -7.852 1.00 0.00 O ATOM 466 CB ASN A 31 -6.421 -6.625 -9.708 1.00 0.00 C ATOM 467 CG ASN A 31 -7.783 -6.229 -10.236 1.00 0.00 C ATOM 468 OD1 ASN A 31 -8.017 -5.078 -10.605 1.00 0.00 O ATOM 469 ND2 ASN A 31 -8.687 -7.192 -10.293 1.00 0.00 N ATOM 0 H ASN A 31 -4.157 -6.922 -8.849 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.586 -4.637 -9.748 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.827 -7.026 -10.529 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.543 -7.428 -8.981 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -9.621 -6.994 -10.653 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.451 -8.133 -9.977 1.00 0.00 H new ATOM 476 N ASP A 32 -6.131 -5.658 -6.680 1.00 0.00 N ATOM 477 CA ASP A 32 -6.779 -5.310 -5.418 1.00 0.00 C ATOM 478 C ASP A 32 -6.247 -3.985 -4.894 1.00 0.00 C ATOM 479 O ASP A 32 -7.007 -3.151 -4.396 1.00 0.00 O ATOM 480 CB ASP A 32 -6.558 -6.408 -4.377 1.00 0.00 C ATOM 481 CG ASP A 32 -7.291 -6.142 -3.076 1.00 0.00 C ATOM 482 OD1 ASP A 32 -8.541 -6.124 -3.085 1.00 0.00 O ATOM 483 OD2 ASP A 32 -6.625 -5.985 -2.033 1.00 0.00 O ATOM 0 H ASP A 32 -5.482 -6.442 -6.618 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.849 -5.213 -5.602 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.889 -7.362 -4.787 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.491 -6.501 -4.175 1.00 0.00 H new ATOM 488 N LEU A 33 -4.939 -3.789 -5.017 1.00 0.00 N ATOM 489 CA LEU A 33 -4.302 -2.553 -4.579 1.00 0.00 C ATOM 490 C LEU A 33 -4.598 -1.414 -5.551 1.00 0.00 C ATOM 491 O LEU A 33 -4.849 -0.283 -5.138 1.00 0.00 O ATOM 492 CB LEU A 33 -2.786 -2.741 -4.430 1.00 0.00 C ATOM 493 CG LEU A 33 -2.311 -3.330 -3.091 1.00 0.00 C ATOM 494 CD1 LEU A 33 -2.877 -4.724 -2.867 1.00 0.00 C ATOM 495 CD2 LEU A 33 -0.790 -3.352 -3.037 1.00 0.00 C ATOM 0 H LEU A 33 -4.297 -4.473 -5.418 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.716 -2.293 -3.605 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.439 -3.390 -5.234 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.304 -1.774 -4.571 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.682 -2.691 -2.289 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.522 -5.112 -1.912 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.966 -4.677 -2.858 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.549 -5.383 -3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.466 -3.771 -2.084 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.406 -3.965 -3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.408 -2.336 -3.135 1.00 0.00 H new ATOM 507 N GLY A 34 -4.589 -1.729 -6.837 1.00 0.00 N ATOM 508 CA GLY A 34 -4.841 -0.722 -7.856 1.00 0.00 C ATOM 509 C GLY A 34 -3.578 -0.337 -8.597 1.00 0.00 C ATOM 510 O GLY A 34 -3.538 0.673 -9.302 1.00 0.00 O ATOM 0 H GLY A 34 -4.411 -2.666 -7.198 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.577 -1.100 -8.566 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.273 0.164 -7.391 1.00 0.00 H new ATOM 514 N ILE A 35 -2.548 -1.154 -8.446 1.00 0.00 N ATOM 515 CA ILE A 35 -1.260 -0.881 -9.064 1.00 0.00 C ATOM 516 C ILE A 35 -1.027 -1.795 -10.260 1.00 0.00 C ATOM 517 O ILE A 35 -1.814 -2.709 -10.516 1.00 0.00 O ATOM 518 CB ILE A 35 -0.097 -1.051 -8.065 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.095 -2.470 -7.478 1.00 0.00 C ATOM 520 CG2 ILE A 35 -0.193 -0.007 -6.960 1.00 0.00 C ATOM 521 CD1 ILE A 35 1.084 -2.759 -6.572 1.00 0.00 C ATOM 0 H ILE A 35 -2.579 -2.014 -7.899 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.285 0.157 -9.396 1.00 0.00 H new ATOM 0 HB ILE A 35 0.844 -0.903 -8.596 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.017 -2.622 -6.917 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.097 -3.191 -8.296 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.634 -0.139 -6.262 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -0.144 0.991 -7.397 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.138 -0.125 -6.429 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.013 -3.780 -6.198 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.011 -2.641 -7.133 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.077 -2.064 -5.733 1.00 0.00 H new ATOM 533 N ASN A 36 0.050 -1.547 -10.993 1.00 0.00 N ATOM 534 CA ASN A 36 0.394 -2.369 -12.136 1.00 0.00 C ATOM 535 C ASN A 36 1.044 -3.668 -11.683 1.00 0.00 C ATOM 536 O ASN A 36 1.824 -3.684 -10.726 1.00 0.00 O ATOM 537 CB ASN A 36 1.344 -1.614 -13.061 1.00 0.00 C ATOM 538 CG ASN A 36 1.502 -2.297 -14.396 1.00 0.00 C ATOM 539 OD1 ASN A 36 2.400 -3.105 -14.590 1.00 0.00 O ATOM 540 ND2 ASN A 36 0.610 -1.992 -15.318 1.00 0.00 N ATOM 0 H ASN A 36 0.699 -0.781 -10.813 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.522 -2.604 -12.678 1.00 0.00 H new ATOM 0 HB2 ASN A 36 0.970 -0.602 -13.215 1.00 0.00 H new ATOM 0 HB3 ASN A 36 2.319 -1.525 -12.583 1.00 0.00 H new ATOM 0 HD21 ASN A 36 0.653 -2.436 -16.235 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.123 -1.312 -15.114 1.00 0.00 H new ATOM 547 N ARG A 37 0.744 -4.748 -12.391 1.00 0.00 N ATOM 548 CA ARG A 37 1.252 -6.061 -12.047 1.00 0.00 C ATOM 549 C ARG A 37 2.744 -6.177 -12.340 1.00 0.00 C ATOM 550 O ARG A 37 3.457 -6.925 -11.679 1.00 0.00 O ATOM 551 CB ARG A 37 0.463 -7.133 -12.791 1.00 0.00 C ATOM 552 CG ARG A 37 0.527 -7.044 -14.306 1.00 0.00 C ATOM 553 CD ARG A 37 -0.314 -8.140 -14.942 1.00 0.00 C ATOM 554 NE ARG A 37 -0.306 -8.081 -16.401 1.00 0.00 N ATOM 555 CZ ARG A 37 -0.955 -8.945 -17.184 1.00 0.00 C ATOM 556 NH1 ARG A 37 -1.666 -9.931 -16.644 1.00 0.00 N ATOM 557 NH2 ARG A 37 -0.893 -8.821 -18.503 1.00 0.00 N ATOM 0 H ARG A 37 0.144 -4.735 -13.216 1.00 0.00 H new ATOM 0 HA ARG A 37 1.123 -6.209 -10.975 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.831 -8.112 -12.484 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.581 -7.074 -12.483 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.170 -6.068 -14.634 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.561 -7.133 -14.638 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.059 -9.112 -14.620 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.341 -8.058 -14.585 1.00 0.00 H new ATOM 0 HE ARG A 37 0.227 -7.335 -16.848 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.716 -10.028 -15.630 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.161 -10.590 -17.244 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.349 -8.065 -18.919 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.389 -9.482 -19.101 1.00 0.00 H new ATOM 571 N VAL A 38 3.211 -5.421 -13.324 1.00 0.00 N ATOM 572 CA VAL A 38 4.628 -5.405 -13.664 1.00 0.00 C ATOM 573 C VAL A 38 5.412 -4.631 -12.608 1.00 0.00 C ATOM 574 O VAL A 38 6.460 -5.081 -12.150 1.00 0.00 O ATOM 575 CB VAL A 38 4.880 -4.782 -15.053 1.00 0.00 C ATOM 576 CG1 VAL A 38 6.361 -4.789 -15.394 1.00 0.00 C ATOM 577 CG2 VAL A 38 4.086 -5.517 -16.118 1.00 0.00 C ATOM 0 H VAL A 38 2.631 -4.811 -13.900 1.00 0.00 H new ATOM 0 HA VAL A 38 4.968 -6.440 -13.693 1.00 0.00 H new ATOM 0 HB VAL A 38 4.545 -3.745 -15.023 1.00 0.00 H new ATOM 0 HG11 VAL A 38 6.510 -4.344 -16.378 1.00 0.00 H new ATOM 0 HG12 VAL A 38 6.909 -4.212 -14.649 1.00 0.00 H new ATOM 0 HG13 VAL A 38 6.728 -5.815 -15.400 1.00 0.00 H new ATOM 0 HG21 VAL A 38 4.276 -5.064 -17.091 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.389 -6.564 -16.140 1.00 0.00 H new ATOM 0 HG23 VAL A 38 3.022 -5.452 -15.889 1.00 0.00 H new ATOM 587 N THR A 39 4.882 -3.478 -12.206 1.00 0.00 N ATOM 588 CA THR A 39 5.503 -2.677 -11.161 1.00 0.00 C ATOM 589 C THR A 39 5.557 -3.467 -9.849 1.00 0.00 C ATOM 590 O THR A 39 6.528 -3.382 -9.094 1.00 0.00 O ATOM 591 CB THR A 39 4.725 -1.366 -10.954 1.00 0.00 C ATOM 592 OG1 THR A 39 4.478 -0.745 -12.226 1.00 0.00 O ATOM 593 CG2 THR A 39 5.496 -0.404 -10.062 1.00 0.00 C ATOM 0 H THR A 39 4.025 -3.080 -12.589 1.00 0.00 H new ATOM 0 HA THR A 39 6.520 -2.435 -11.470 1.00 0.00 H new ATOM 0 HB THR A 39 3.780 -1.605 -10.466 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.981 0.089 -12.092 1.00 0.00 H new ATOM 0 HG21 THR A 39 4.921 0.513 -9.934 1.00 0.00 H new ATOM 0 HG22 THR A 39 5.664 -0.866 -9.089 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.455 -0.170 -10.523 1.00 0.00 H new ATOM 601 N LEU A 40 4.505 -4.239 -9.600 1.00 0.00 N ATOM 602 CA LEU A 40 4.459 -5.148 -8.463 1.00 0.00 C ATOM 603 C LEU A 40 5.555 -6.206 -8.590 1.00 0.00 C ATOM 604 O LEU A 40 6.322 -6.444 -7.655 1.00 0.00 O ATOM 605 CB LEU A 40 3.085 -5.826 -8.400 1.00 0.00 C ATOM 606 CG LEU A 40 2.929 -6.898 -7.322 1.00 0.00 C ATOM 607 CD1 LEU A 40 2.958 -6.276 -5.938 1.00 0.00 C ATOM 608 CD2 LEU A 40 1.646 -7.684 -7.535 1.00 0.00 C ATOM 0 H LEU A 40 3.665 -4.252 -10.178 1.00 0.00 H new ATOM 0 HA LEU A 40 4.623 -4.580 -7.547 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.328 -5.059 -8.237 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.877 -6.278 -9.370 1.00 0.00 H new ATOM 0 HG LEU A 40 3.769 -7.588 -7.399 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.845 -7.057 -5.186 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.908 -5.763 -5.789 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.141 -5.561 -5.843 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.551 -8.443 -6.758 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.793 -7.007 -7.487 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.673 -8.166 -8.512 1.00 0.00 H new ATOM 620 N LYS A 41 5.619 -6.816 -9.772 1.00 0.00 N ATOM 621 CA LYS A 41 6.586 -7.867 -10.076 1.00 0.00 C ATOM 622 C LYS A 41 8.010 -7.378 -9.828 1.00 0.00 C ATOM 623 O LYS A 41 8.854 -8.121 -9.324 1.00 0.00 O ATOM 624 CB LYS A 41 6.420 -8.296 -11.537 1.00 0.00 C ATOM 625 CG LYS A 41 7.032 -9.646 -11.879 1.00 0.00 C ATOM 626 CD LYS A 41 6.711 -10.033 -13.316 1.00 0.00 C ATOM 627 CE LYS A 41 7.146 -11.454 -13.641 1.00 0.00 C ATOM 628 NZ LYS A 41 8.625 -11.611 -13.632 1.00 0.00 N ATOM 0 H LYS A 41 4.998 -6.593 -10.550 1.00 0.00 H new ATOM 0 HA LYS A 41 6.404 -8.720 -9.422 1.00 0.00 H new ATOM 0 HB2 LYS A 41 5.356 -8.325 -11.774 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.869 -7.537 -12.177 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.112 -9.607 -11.740 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.651 -10.407 -11.198 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.639 -9.936 -13.485 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.205 -9.339 -13.996 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.706 -12.140 -12.917 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.760 -11.734 -14.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.902 -12.331 -14.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.072 -10.704 -13.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.937 -11.908 -12.685 1.00 0.00 H new ATOM 642 N ASN A 42 8.257 -6.123 -10.185 1.00 0.00 N ATOM 643 CA ASN A 42 9.556 -5.493 -9.959 1.00 0.00 C ATOM 644 C ASN A 42 9.959 -5.546 -8.489 1.00 0.00 C ATOM 645 O ASN A 42 11.047 -6.017 -8.164 1.00 0.00 O ATOM 646 CB ASN A 42 9.555 -4.037 -10.436 1.00 0.00 C ATOM 647 CG ASN A 42 9.920 -3.895 -11.900 1.00 0.00 C ATOM 648 OD1 ASN A 42 11.206 -3.740 -12.175 1.00 0.00 O flip ATOM 649 ND2 ASN A 42 9.057 -3.912 -12.776 1.00 0.00 N flip ATOM 0 H ASN A 42 7.571 -5.517 -10.635 1.00 0.00 H new ATOM 0 HA ASN A 42 10.285 -6.058 -10.540 1.00 0.00 H new ATOM 0 HB2 ASN A 42 8.568 -3.606 -10.270 1.00 0.00 H new ATOM 0 HB3 ASN A 42 10.259 -3.462 -9.834 1.00 0.00 H new ATOM 0 HD21 ASN A 42 8.076 -4.034 -12.523 1.00 0.00 H new ATOM 0 HD22 ASN A 42 9.322 -3.804 -13.755 1.00 0.00 H new ATOM 656 N TRP A 43 9.086 -5.066 -7.603 1.00 0.00 N ATOM 657 CA TRP A 43 9.391 -5.047 -6.172 1.00 0.00 C ATOM 658 C TRP A 43 9.560 -6.461 -5.628 1.00 0.00 C ATOM 659 O TRP A 43 10.411 -6.704 -4.771 1.00 0.00 O ATOM 660 CB TRP A 43 8.304 -4.317 -5.379 1.00 0.00 C ATOM 661 CG TRP A 43 8.236 -2.843 -5.651 1.00 0.00 C ATOM 662 CD1 TRP A 43 9.266 -2.017 -6.007 1.00 0.00 C ATOM 663 CD2 TRP A 43 7.074 -2.016 -5.562 1.00 0.00 C ATOM 664 NE1 TRP A 43 8.806 -0.731 -6.159 1.00 0.00 N ATOM 665 CE2 TRP A 43 7.464 -0.706 -5.891 1.00 0.00 C ATOM 666 CE3 TRP A 43 5.736 -2.262 -5.242 1.00 0.00 C ATOM 667 CZ2 TRP A 43 6.563 0.355 -5.907 1.00 0.00 C ATOM 668 CZ3 TRP A 43 4.847 -1.209 -5.257 1.00 0.00 C ATOM 669 CH2 TRP A 43 5.262 0.086 -5.589 1.00 0.00 C ATOM 0 H TRP A 43 8.170 -4.689 -7.847 1.00 0.00 H new ATOM 0 HA TRP A 43 10.331 -4.508 -6.052 1.00 0.00 H new ATOM 0 HB2 TRP A 43 7.337 -4.764 -5.611 1.00 0.00 H new ATOM 0 HB3 TRP A 43 8.479 -4.472 -4.314 1.00 0.00 H new ATOM 0 HD1 TRP A 43 10.290 -2.329 -6.148 1.00 0.00 H new ATOM 0 HE1 TRP A 43 9.372 0.074 -6.428 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.405 -3.258 -4.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.881 1.355 -6.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 3.811 -1.386 -5.008 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.539 0.888 -5.594 1.00 0.00 H new ATOM 680 N ILE A 44 8.749 -7.385 -6.137 1.00 0.00 N ATOM 681 CA ILE A 44 8.814 -8.784 -5.723 1.00 0.00 C ATOM 682 C ILE A 44 10.210 -9.360 -5.949 1.00 0.00 C ATOM 683 O ILE A 44 10.774 -9.999 -5.066 1.00 0.00 O ATOM 684 CB ILE A 44 7.773 -9.641 -6.478 1.00 0.00 C ATOM 685 CG1 ILE A 44 6.356 -9.168 -6.144 1.00 0.00 C ATOM 686 CG2 ILE A 44 7.941 -11.116 -6.132 1.00 0.00 C ATOM 687 CD1 ILE A 44 5.276 -9.861 -6.947 1.00 0.00 C ATOM 0 H ILE A 44 8.036 -7.189 -6.840 1.00 0.00 H new ATOM 0 HA ILE A 44 8.587 -8.814 -4.657 1.00 0.00 H new ATOM 0 HB ILE A 44 7.936 -9.522 -7.549 1.00 0.00 H new ATOM 0 HG12 ILE A 44 6.169 -9.332 -5.083 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.291 -8.094 -6.317 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.199 -11.703 -6.673 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.941 -11.445 -6.415 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.803 -11.256 -5.060 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.300 -9.473 -6.655 1.00 0.00 H new ATOM 0 HD12 ILE A 44 5.437 -9.676 -8.009 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.312 -10.934 -6.756 1.00 0.00 H new ATOM 699 N ILE A 45 10.765 -9.111 -7.128 1.00 0.00 N ATOM 700 CA ILE A 45 12.097 -9.603 -7.463 1.00 0.00 C ATOM 701 C ILE A 45 13.169 -8.779 -6.749 1.00 0.00 C ATOM 702 O ILE A 45 14.208 -9.299 -6.340 1.00 0.00 O ATOM 703 CB ILE A 45 12.334 -9.550 -8.990 1.00 0.00 C ATOM 704 CG1 ILE A 45 11.239 -10.328 -9.726 1.00 0.00 C ATOM 705 CG2 ILE A 45 13.710 -10.100 -9.341 1.00 0.00 C ATOM 706 CD1 ILE A 45 11.335 -10.243 -11.235 1.00 0.00 C ATOM 0 H ILE A 45 10.315 -8.572 -7.868 1.00 0.00 H new ATOM 0 HA ILE A 45 12.164 -10.639 -7.132 1.00 0.00 H new ATOM 0 HB ILE A 45 12.293 -8.508 -9.309 1.00 0.00 H new ATOM 0 HG12 ILE A 45 11.287 -11.375 -9.427 1.00 0.00 H new ATOM 0 HG13 ILE A 45 10.266 -9.951 -9.412 1.00 0.00 H new ATOM 0 HG21 ILE A 45 13.856 -10.053 -10.420 1.00 0.00 H new ATOM 0 HG22 ILE A 45 14.477 -9.505 -8.845 1.00 0.00 H new ATOM 0 HG23 ILE A 45 13.783 -11.136 -9.009 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.526 -10.819 -11.684 1.00 0.00 H new ATOM 0 HD12 ILE A 45 11.255 -9.202 -11.547 1.00 0.00 H new ATOM 0 HD13 ILE A 45 12.293 -10.647 -11.562 1.00 0.00 H new ATOM 718 N LYS A 46 12.893 -7.494 -6.591 1.00 0.00 N ATOM 719 CA LYS A 46 13.848 -6.556 -6.014 1.00 0.00 C ATOM 720 C LYS A 46 14.115 -6.837 -4.535 1.00 0.00 C ATOM 721 O LYS A 46 15.245 -6.697 -4.069 1.00 0.00 O ATOM 722 CB LYS A 46 13.324 -5.131 -6.178 1.00 0.00 C ATOM 723 CG LYS A 46 14.263 -4.070 -5.642 1.00 0.00 C ATOM 724 CD LYS A 46 13.563 -2.729 -5.529 1.00 0.00 C ATOM 725 CE LYS A 46 14.453 -1.700 -4.864 1.00 0.00 C ATOM 726 NZ LYS A 46 15.062 -2.228 -3.613 1.00 0.00 N ATOM 0 H LYS A 46 12.004 -7.071 -6.858 1.00 0.00 H new ATOM 0 HA LYS A 46 14.792 -6.677 -6.546 1.00 0.00 H new ATOM 0 HB2 LYS A 46 13.141 -4.940 -7.235 1.00 0.00 H new ATOM 0 HB3 LYS A 46 12.365 -5.045 -5.668 1.00 0.00 H new ATOM 0 HG2 LYS A 46 14.638 -4.372 -4.664 1.00 0.00 H new ATOM 0 HG3 LYS A 46 15.127 -3.979 -6.300 1.00 0.00 H new ATOM 0 HD2 LYS A 46 13.278 -2.380 -6.522 1.00 0.00 H new ATOM 0 HD3 LYS A 46 12.643 -2.843 -4.955 1.00 0.00 H new ATOM 0 HE2 LYS A 46 15.241 -1.400 -5.554 1.00 0.00 H new ATOM 0 HE3 LYS A 46 13.871 -0.807 -4.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 14.812 -1.608 -2.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 14.704 -3.187 -3.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 16.096 -2.258 -3.716 1.00 0.00 H new ATOM 740 N TYR A 47 13.078 -7.197 -3.794 1.00 0.00 N ATOM 741 CA TYR A 47 13.232 -7.466 -2.369 1.00 0.00 C ATOM 742 C TYR A 47 13.278 -8.962 -2.089 1.00 0.00 C ATOM 743 O TYR A 47 14.037 -9.417 -1.233 1.00 0.00 O ATOM 744 CB TYR A 47 12.108 -6.801 -1.574 1.00 0.00 C ATOM 745 CG TYR A 47 12.232 -5.295 -1.522 1.00 0.00 C ATOM 746 CD1 TYR A 47 13.050 -4.682 -0.581 1.00 0.00 C ATOM 747 CD2 TYR A 47 11.544 -4.491 -2.418 1.00 0.00 C ATOM 748 CE1 TYR A 47 13.179 -3.309 -0.537 1.00 0.00 C ATOM 749 CE2 TYR A 47 11.670 -3.117 -2.383 1.00 0.00 C ATOM 750 CZ TYR A 47 12.488 -2.532 -1.437 1.00 0.00 C ATOM 751 OH TYR A 47 12.617 -1.163 -1.404 1.00 0.00 O ATOM 0 H TYR A 47 12.129 -7.309 -4.150 1.00 0.00 H new ATOM 0 HA TYR A 47 14.183 -7.040 -2.048 1.00 0.00 H new ATOM 0 HB2 TYR A 47 11.149 -7.066 -2.020 1.00 0.00 H new ATOM 0 HB3 TYR A 47 12.107 -7.195 -0.558 1.00 0.00 H new ATOM 0 HD1 TYR A 47 13.593 -5.290 0.127 1.00 0.00 H new ATOM 0 HD2 TYR A 47 10.899 -4.947 -3.155 1.00 0.00 H new ATOM 0 HE1 TYR A 47 13.819 -2.847 0.200 1.00 0.00 H new ATOM 0 HE2 TYR A 47 11.132 -2.504 -3.091 1.00 0.00 H new ATOM 0 HH TYR A 47 13.549 -0.927 -1.214 1.00 0.00 H new ATOM 761 N GLY A 48 12.483 -9.728 -2.821 1.00 0.00 N ATOM 762 CA GLY A 48 12.527 -11.170 -2.688 1.00 0.00 C ATOM 763 C GLY A 48 13.551 -11.784 -3.620 1.00 0.00 C ATOM 764 O GLY A 48 13.259 -12.745 -4.334 1.00 0.00 O ATOM 0 H GLY A 48 11.810 -9.379 -3.503 1.00 0.00 H new ATOM 0 HA2 GLY A 48 12.767 -11.434 -1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 48 11.543 -11.586 -2.903 1.00 0.00 H new ATOM 928 N ALA A 61 19.776 -3.211 -4.938 1.00 0.00 N ATOM 929 CA ALA A 61 20.341 -1.871 -4.949 1.00 0.00 C ATOM 930 C ALA A 61 20.326 -1.248 -6.341 1.00 0.00 C ATOM 931 O ALA A 61 20.783 -0.122 -6.526 1.00 0.00 O ATOM 932 CB ALA A 61 21.759 -1.905 -4.410 1.00 0.00 C ATOM 0 HA ALA A 61 19.717 -1.248 -4.309 1.00 0.00 H new ATOM 0 HB1 ALA A 61 22.177 -0.898 -4.421 1.00 0.00 H new ATOM 0 HB2 ALA A 61 21.751 -2.283 -3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 61 22.370 -2.558 -5.034 1.00 0.00 H new ATOM 938 N VAL A 62 19.795 -1.976 -7.317 1.00 0.00 N ATOM 939 CA VAL A 62 19.751 -1.481 -8.693 1.00 0.00 C ATOM 940 C VAL A 62 18.581 -0.528 -8.887 1.00 0.00 C ATOM 941 O VAL A 62 18.750 0.623 -9.289 1.00 0.00 O ATOM 942 CB VAL A 62 19.643 -2.636 -9.718 1.00 0.00 C ATOM 943 CG1 VAL A 62 19.594 -2.094 -11.141 1.00 0.00 C ATOM 944 CG2 VAL A 62 20.802 -3.604 -9.560 1.00 0.00 C ATOM 0 H VAL A 62 19.391 -2.904 -7.186 1.00 0.00 H new ATOM 0 HA VAL A 62 20.687 -0.951 -8.868 1.00 0.00 H new ATOM 0 HB VAL A 62 18.715 -3.174 -9.524 1.00 0.00 H new ATOM 0 HG11 VAL A 62 19.518 -2.924 -11.844 1.00 0.00 H new ATOM 0 HG12 VAL A 62 18.727 -1.443 -11.253 1.00 0.00 H new ATOM 0 HG13 VAL A 62 20.502 -1.527 -11.346 1.00 0.00 H new ATOM 0 HG21 VAL A 62 20.707 -4.408 -10.290 1.00 0.00 H new ATOM 0 HG22 VAL A 62 21.742 -3.076 -9.722 1.00 0.00 H new ATOM 0 HG23 VAL A 62 20.791 -4.024 -8.554 1.00 0.00 H new ATOM 954 N SER A 63 17.397 -1.008 -8.571 1.00 0.00 N ATOM 955 CA SER A 63 16.188 -0.213 -8.719 1.00 0.00 C ATOM 956 C SER A 63 16.020 0.771 -7.566 1.00 0.00 C ATOM 957 O SER A 63 15.271 1.742 -7.663 1.00 0.00 O ATOM 958 CB SER A 63 14.978 -1.132 -8.789 1.00 0.00 C ATOM 959 OG SER A 63 15.069 -2.011 -9.897 1.00 0.00 O ATOM 0 H SER A 63 17.242 -1.949 -8.208 1.00 0.00 H new ATOM 0 HA SER A 63 16.273 0.361 -9.641 1.00 0.00 H new ATOM 0 HB2 SER A 63 14.902 -1.710 -7.868 1.00 0.00 H new ATOM 0 HB3 SER A 63 14.069 -0.536 -8.867 1.00 0.00 H new ATOM 0 HG SER A 63 14.280 -2.592 -9.919 1.00 0.00 H new ATOM 965 N GLU A 64 16.712 0.505 -6.471 1.00 0.00 N ATOM 966 CA GLU A 64 16.626 1.348 -5.281 1.00 0.00 C ATOM 967 C GLU A 64 17.364 2.667 -5.494 1.00 0.00 C ATOM 968 O GLU A 64 17.170 3.621 -4.744 1.00 0.00 O ATOM 969 CB GLU A 64 17.201 0.628 -4.062 1.00 0.00 C ATOM 970 CG GLU A 64 16.633 1.127 -2.743 1.00 0.00 C ATOM 971 CD GLU A 64 15.217 0.636 -2.502 1.00 0.00 C ATOM 972 OE1 GLU A 64 14.262 1.227 -3.048 1.00 0.00 O ATOM 973 OE2 GLU A 64 15.057 -0.380 -1.795 1.00 0.00 O ATOM 0 H GLU A 64 17.343 -0.291 -6.377 1.00 0.00 H new ATOM 0 HA GLU A 64 15.572 1.559 -5.102 1.00 0.00 H new ATOM 0 HB2 GLU A 64 17.003 -0.440 -4.153 1.00 0.00 H new ATOM 0 HB3 GLU A 64 18.284 0.752 -4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 64 17.274 0.796 -1.926 1.00 0.00 H new ATOM 0 HG3 GLU A 64 16.643 2.217 -2.735 1.00 0.00 H new ATOM 980 N ALA A 65 18.223 2.700 -6.513 1.00 0.00 N ATOM 981 CA ALA A 65 19.037 3.878 -6.824 1.00 0.00 C ATOM 982 C ALA A 65 18.198 5.159 -6.886 1.00 0.00 C ATOM 983 O ALA A 65 18.676 6.235 -6.526 1.00 0.00 O ATOM 984 CB ALA A 65 19.777 3.670 -8.139 1.00 0.00 C ATOM 0 H ALA A 65 18.375 1.914 -7.145 1.00 0.00 H new ATOM 0 HA ALA A 65 19.758 4.000 -6.016 1.00 0.00 H new ATOM 0 HB1 ALA A 65 20.379 4.551 -8.361 1.00 0.00 H new ATOM 0 HB2 ALA A 65 20.426 2.798 -8.057 1.00 0.00 H new ATOM 0 HB3 ALA A 65 19.056 3.512 -8.941 1.00 0.00 H new ATOM 990 N GLU A 66 16.949 5.024 -7.324 1.00 0.00 N ATOM 991 CA GLU A 66 16.019 6.150 -7.383 1.00 0.00 C ATOM 992 C GLU A 66 15.840 6.766 -5.997 1.00 0.00 C ATOM 993 O GLU A 66 15.897 7.983 -5.829 1.00 0.00 O ATOM 994 CB GLU A 66 14.662 5.677 -7.920 1.00 0.00 C ATOM 995 CG GLU A 66 13.664 6.802 -8.146 1.00 0.00 C ATOM 996 CD GLU A 66 14.135 7.780 -9.197 1.00 0.00 C ATOM 997 OE1 GLU A 66 13.848 7.564 -10.393 1.00 0.00 O ATOM 998 OE2 GLU A 66 14.813 8.764 -8.839 1.00 0.00 O ATOM 0 H GLU A 66 16.555 4.140 -7.645 1.00 0.00 H new ATOM 0 HA GLU A 66 16.428 6.906 -8.053 1.00 0.00 H new ATOM 0 HB2 GLU A 66 14.818 5.149 -8.860 1.00 0.00 H new ATOM 0 HB3 GLU A 66 14.234 4.960 -7.219 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.706 6.380 -8.448 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.497 7.332 -7.208 1.00 0.00 H new ATOM 1005 N GLN A 67 15.662 5.905 -5.005 1.00 0.00 N ATOM 1006 CA GLN A 67 15.447 6.345 -3.635 1.00 0.00 C ATOM 1007 C GLN A 67 16.771 6.799 -3.038 1.00 0.00 C ATOM 1008 O GLN A 67 16.831 7.755 -2.264 1.00 0.00 O ATOM 1009 CB GLN A 67 14.874 5.204 -2.790 1.00 0.00 C ATOM 1010 CG GLN A 67 13.905 4.300 -3.536 1.00 0.00 C ATOM 1011 CD GLN A 67 12.695 5.033 -4.076 1.00 0.00 C ATOM 1012 OE1 GLN A 67 12.227 6.009 -3.497 1.00 0.00 O ATOM 1013 NE2 GLN A 67 12.169 4.548 -5.187 1.00 0.00 N ATOM 0 H GLN A 67 15.662 4.892 -5.125 1.00 0.00 H new ATOM 0 HA GLN A 67 14.737 7.172 -3.638 1.00 0.00 H new ATOM 0 HB2 GLN A 67 15.698 4.600 -2.410 1.00 0.00 H new ATOM 0 HB3 GLN A 67 14.364 5.628 -1.925 1.00 0.00 H new ATOM 0 HG2 GLN A 67 14.429 3.821 -4.363 1.00 0.00 H new ATOM 0 HG3 GLN A 67 13.572 3.506 -2.867 1.00 0.00 H new ATOM 0 HE21 GLN A 67 12.589 3.735 -5.637 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.343 4.987 -5.594 1.00 0.00 H new ATOM 1022 N ILE A 68 17.835 6.095 -3.423 1.00 0.00 N ATOM 1023 CA ILE A 68 19.174 6.383 -2.939 1.00 0.00 C ATOM 1024 C ILE A 68 19.579 7.813 -3.270 1.00 0.00 C ATOM 1025 O ILE A 68 19.916 8.579 -2.379 1.00 0.00 O ATOM 1026 CB ILE A 68 20.217 5.397 -3.525 1.00 0.00 C ATOM 1027 CG1 ILE A 68 19.916 3.973 -3.049 1.00 0.00 C ATOM 1028 CG2 ILE A 68 21.633 5.810 -3.127 1.00 0.00 C ATOM 1029 CD1 ILE A 68 20.836 2.932 -3.642 1.00 0.00 C ATOM 0 H ILE A 68 17.788 5.313 -4.077 1.00 0.00 H new ATOM 0 HA ILE A 68 19.154 6.261 -1.856 1.00 0.00 H new ATOM 0 HB ILE A 68 20.151 5.424 -4.613 1.00 0.00 H new ATOM 0 HG12 ILE A 68 19.993 3.938 -1.962 1.00 0.00 H new ATOM 0 HG13 ILE A 68 18.886 3.723 -3.304 1.00 0.00 H new ATOM 0 HG21 ILE A 68 22.350 5.105 -3.548 1.00 0.00 H new ATOM 0 HG22 ILE A 68 21.841 6.810 -3.508 1.00 0.00 H new ATOM 0 HG23 ILE A 68 21.720 5.810 -2.040 1.00 0.00 H new ATOM 0 HD11 ILE A 68 20.565 1.947 -3.261 1.00 0.00 H new ATOM 0 HD12 ILE A 68 20.742 2.939 -4.728 1.00 0.00 H new ATOM 0 HD13 ILE A 68 21.866 3.157 -3.366 1.00 0.00 H new ATOM 1041 N ARG A 69 19.490 8.185 -4.544 1.00 0.00 N ATOM 1042 CA ARG A 69 19.932 9.509 -4.980 1.00 0.00 C ATOM 1043 C ARG A 69 19.086 10.618 -4.360 1.00 0.00 C ATOM 1044 O ARG A 69 19.567 11.731 -4.155 1.00 0.00 O ATOM 1045 CB ARG A 69 19.931 9.617 -6.509 1.00 0.00 C ATOM 1046 CG ARG A 69 18.591 9.323 -7.171 1.00 0.00 C ATOM 1047 CD ARG A 69 18.716 9.412 -8.682 1.00 0.00 C ATOM 1048 NE ARG A 69 17.527 8.948 -9.394 1.00 0.00 N ATOM 1049 CZ ARG A 69 17.575 8.361 -10.591 1.00 0.00 C ATOM 1050 NH1 ARG A 69 18.749 8.081 -11.148 1.00 0.00 N ATOM 1051 NH2 ARG A 69 16.454 8.024 -11.216 1.00 0.00 N ATOM 0 H ARG A 69 19.119 7.595 -5.288 1.00 0.00 H new ATOM 0 HA ARG A 69 20.956 9.639 -4.630 1.00 0.00 H new ATOM 0 HB2 ARG A 69 20.245 10.623 -6.788 1.00 0.00 H new ATOM 0 HB3 ARG A 69 20.676 8.928 -6.908 1.00 0.00 H new ATOM 0 HG2 ARG A 69 18.248 8.328 -6.886 1.00 0.00 H new ATOM 0 HG3 ARG A 69 17.841 10.032 -6.819 1.00 0.00 H new ATOM 0 HD2 ARG A 69 18.917 10.446 -8.962 1.00 0.00 H new ATOM 0 HD3 ARG A 69 19.575 8.823 -9.003 1.00 0.00 H new ATOM 0 HE ARG A 69 16.616 9.079 -8.954 1.00 0.00 H new ATOM 0 HH11 ARG A 69 19.614 8.315 -10.660 1.00 0.00 H new ATOM 0 HH12 ARG A 69 18.785 7.632 -12.063 1.00 0.00 H new ATOM 0 HH21 ARG A 69 15.551 8.214 -10.781 1.00 0.00 H new ATOM 0 HH22 ARG A 69 16.495 7.575 -12.131 1.00 0.00 H new ATOM 1065 N GLN A 70 17.834 10.310 -4.046 1.00 0.00 N ATOM 1066 CA GLN A 70 16.937 11.277 -3.444 1.00 0.00 C ATOM 1067 C GLN A 70 17.366 11.577 -2.008 1.00 0.00 C ATOM 1068 O GLN A 70 17.570 12.733 -1.633 1.00 0.00 O ATOM 1069 CB GLN A 70 15.515 10.717 -3.471 1.00 0.00 C ATOM 1070 CG GLN A 70 14.427 11.766 -3.321 1.00 0.00 C ATOM 1071 CD GLN A 70 13.900 11.895 -1.902 1.00 0.00 C ATOM 1072 OE1 GLN A 70 14.606 11.648 -0.928 1.00 0.00 O ATOM 1073 NE2 GLN A 70 12.645 12.292 -1.777 1.00 0.00 N ATOM 0 H GLN A 70 17.419 9.391 -4.201 1.00 0.00 H new ATOM 0 HA GLN A 70 16.971 12.209 -4.008 1.00 0.00 H new ATOM 0 HB2 GLN A 70 15.364 10.186 -4.411 1.00 0.00 H new ATOM 0 HB3 GLN A 70 15.410 9.985 -2.670 1.00 0.00 H new ATOM 0 HG2 GLN A 70 14.817 12.731 -3.644 1.00 0.00 H new ATOM 0 HG3 GLN A 70 13.600 11.518 -3.986 1.00 0.00 H new ATOM 0 HE21 GLN A 70 12.087 12.489 -2.608 1.00 0.00 H new ATOM 0 HE22 GLN A 70 12.235 12.402 -0.850 1.00 0.00 H new ATOM 1082 N LEU A 71 17.546 10.520 -1.232 1.00 0.00 N ATOM 1083 CA LEU A 71 17.880 10.645 0.185 1.00 0.00 C ATOM 1084 C LEU A 71 19.349 11.019 0.385 1.00 0.00 C ATOM 1085 O LEU A 71 19.711 11.689 1.353 1.00 0.00 O ATOM 1086 CB LEU A 71 17.580 9.327 0.903 1.00 0.00 C ATOM 1087 CG LEU A 71 17.833 9.327 2.412 1.00 0.00 C ATOM 1088 CD1 LEU A 71 16.896 10.300 3.113 1.00 0.00 C ATOM 1089 CD2 LEU A 71 17.671 7.921 2.973 1.00 0.00 C ATOM 0 H LEU A 71 17.466 9.557 -1.559 1.00 0.00 H new ATOM 0 HA LEU A 71 17.270 11.444 0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 71 16.536 9.067 0.727 1.00 0.00 H new ATOM 0 HB3 LEU A 71 18.185 8.541 0.451 1.00 0.00 H new ATOM 0 HG LEU A 71 18.857 9.655 2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 71 17.092 10.285 4.185 1.00 0.00 H new ATOM 0 HD12 LEU A 71 17.062 11.306 2.728 1.00 0.00 H new ATOM 0 HD13 LEU A 71 15.863 10.007 2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 71 17.854 7.935 4.047 1.00 0.00 H new ATOM 0 HD22 LEU A 71 16.658 7.567 2.782 1.00 0.00 H new ATOM 0 HD23 LEU A 71 18.385 7.253 2.492 1.00 0.00 H new ATOM 1101 N LYS A 72 20.187 10.573 -0.535 1.00 0.00 N ATOM 1102 CA LYS A 72 21.625 10.798 -0.452 1.00 0.00 C ATOM 1103 C LYS A 72 21.981 12.261 -0.699 1.00 0.00 C ATOM 1104 O LYS A 72 22.922 12.789 -0.101 1.00 0.00 O ATOM 1105 CB LYS A 72 22.333 9.899 -1.469 1.00 0.00 C ATOM 1106 CG LYS A 72 23.826 10.134 -1.602 1.00 0.00 C ATOM 1107 CD LYS A 72 24.422 9.201 -2.642 1.00 0.00 C ATOM 1108 CE LYS A 72 25.890 9.491 -2.897 1.00 0.00 C ATOM 1109 NZ LYS A 72 26.474 8.526 -3.868 1.00 0.00 N ATOM 0 H LYS A 72 19.894 10.047 -1.358 1.00 0.00 H new ATOM 0 HA LYS A 72 21.957 10.550 0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 72 22.168 8.859 -1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 72 21.869 10.044 -2.445 1.00 0.00 H new ATOM 0 HG2 LYS A 72 24.013 11.170 -1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 72 24.312 9.973 -0.640 1.00 0.00 H new ATOM 0 HD2 LYS A 72 24.310 8.169 -2.309 1.00 0.00 H new ATOM 0 HD3 LYS A 72 23.867 9.297 -3.575 1.00 0.00 H new ATOM 0 HE2 LYS A 72 26.001 10.506 -3.279 1.00 0.00 H new ATOM 0 HE3 LYS A 72 26.441 9.442 -1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 27.478 8.751 -4.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 26.389 7.560 -3.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 25.963 8.591 -4.772 1.00 0.00 H new