USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 359 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 51 SER OG : rot -151:sc= -5.03! USER MOD Set 1.2: A 52 HIS : no HE2:sc= -16! C(o=-21!,f=-18!) USER MOD Set 2.1: A 33 ASN : amide:sc= -0.281 K(o=-0.35,f=-4.9!) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.0709 X(o=-0.35,f=-0.49) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 30:sc= -0.953 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -132:sc= -2.1! USER MOD Single : A 20 TYR OH : rot 150:sc= -0.498 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.1! C(o=-2.1!,f=-2.9!) USER MOD Single : A 29 LYS NZ :NH3+ 151:sc= -0.169 (180deg=-1.05) USER MOD Single : A 30 THR OG1 : rot 150:sc= -0.335 USER MOD Single : A 31 TYR OH : rot 52:sc= -1.54 USER MOD Single : A 34 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.795) USER MOD Single : A 39 ASN : amide:sc= -1.27 K(o=-1.3,f=-10!) USER MOD Single : A 44 SER OG : rot -60:sc= -0.93 USER MOD Single : A 45 ASN : amide:sc= -7.8! C(o=-7.8!,f=-8.6!) USER MOD Single : A 47 THR OG1 : rot -34:sc= 0.125 USER MOD Single : A 49 THR OG1 : rot -55:sc= 0.704 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.783 5.552 -2.025 1.00 0.00 N ATOM 70 CA VAL A 6 5.057 4.261 -2.717 1.00 0.00 C ATOM 71 C VAL A 6 4.447 4.300 -4.119 1.00 0.00 C ATOM 72 O VAL A 6 3.315 4.700 -4.302 1.00 0.00 O ATOM 73 CB VAL A 6 4.434 3.112 -1.921 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.911 1.776 -2.494 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.859 3.219 -0.456 1.00 0.00 C ATOM 0 HA VAL A 6 6.134 4.108 -2.791 1.00 0.00 H new ATOM 0 HB VAL A 6 3.348 3.169 -1.990 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.467 0.958 -1.927 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.609 1.699 -3.538 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.997 1.718 -2.425 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.416 2.401 0.112 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.945 3.162 -0.387 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.519 4.171 -0.047 1.00 0.00 H new ATOM 85 N ASP A 7 5.190 3.894 -5.112 1.00 0.00 N ATOM 86 CA ASP A 7 4.655 3.912 -6.501 1.00 0.00 C ATOM 87 C ASP A 7 3.715 2.721 -6.710 1.00 0.00 C ATOM 88 O ASP A 7 3.303 2.070 -5.770 1.00 0.00 O ATOM 89 CB ASP A 7 5.819 3.824 -7.488 1.00 0.00 C ATOM 90 CG ASP A 7 6.556 2.499 -7.289 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.298 1.843 -6.293 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.368 2.161 -8.135 1.00 0.00 O ATOM 0 H ASP A 7 6.146 3.550 -5.020 1.00 0.00 H new ATOM 0 HA ASP A 7 4.102 4.837 -6.666 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.449 3.897 -8.511 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.503 4.659 -7.336 1.00 0.00 H new ATOM 97 N CYS A 8 3.374 2.431 -7.938 1.00 0.00 N ATOM 98 CA CYS A 8 2.462 1.285 -8.213 1.00 0.00 C ATOM 99 C CYS A 8 2.687 0.793 -9.646 1.00 0.00 C ATOM 100 O CYS A 8 1.751 0.523 -10.373 1.00 0.00 O ATOM 101 CB CYS A 8 1.011 1.743 -8.059 1.00 0.00 C ATOM 102 SG CYS A 8 0.507 1.545 -6.339 1.00 0.00 S ATOM 0 H CYS A 8 3.689 2.940 -8.764 1.00 0.00 H new ATOM 0 HA CYS A 8 2.667 0.477 -7.510 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.912 2.785 -8.362 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.361 1.159 -8.711 1.00 0.00 H new ATOM 107 N SER A 9 3.920 0.683 -10.062 1.00 0.00 N ATOM 108 CA SER A 9 4.202 0.220 -11.453 1.00 0.00 C ATOM 109 C SER A 9 4.186 -1.309 -11.509 1.00 0.00 C ATOM 110 O SER A 9 4.044 -1.900 -12.561 1.00 0.00 O ATOM 111 CB SER A 9 5.574 0.733 -11.890 1.00 0.00 C ATOM 112 OG SER A 9 5.448 1.416 -13.130 1.00 0.00 O ATOM 0 H SER A 9 4.744 0.893 -9.500 1.00 0.00 H new ATOM 0 HA SER A 9 3.435 0.609 -12.123 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.982 1.403 -11.133 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.271 -0.099 -11.989 1.00 0.00 H new ATOM 0 HG SER A 9 6.326 1.747 -13.412 1.00 0.00 H new ATOM 118 N GLU A 10 4.327 -1.951 -10.387 1.00 0.00 N ATOM 119 CA GLU A 10 4.316 -3.441 -10.371 1.00 0.00 C ATOM 120 C GLU A 10 3.089 -3.920 -9.599 1.00 0.00 C ATOM 121 O GLU A 10 3.176 -4.768 -8.733 1.00 0.00 O ATOM 122 CB GLU A 10 5.584 -3.952 -9.684 1.00 0.00 C ATOM 123 CG GLU A 10 6.807 -3.550 -10.508 1.00 0.00 C ATOM 124 CD GLU A 10 7.418 -2.272 -9.928 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.318 -2.084 -8.727 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.977 -1.505 -10.695 1.00 0.00 O ATOM 0 H GLU A 10 4.450 -1.509 -9.476 1.00 0.00 H new ATOM 0 HA GLU A 10 4.281 -3.822 -11.392 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.658 -3.538 -8.678 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.542 -5.036 -9.580 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.544 -4.353 -10.500 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.521 -3.389 -11.548 1.00 0.00 H new ATOM 133 N TYR A 11 1.947 -3.365 -9.894 1.00 0.00 N ATOM 134 CA TYR A 11 0.717 -3.757 -9.175 1.00 0.00 C ATOM 135 C TYR A 11 -0.466 -3.770 -10.153 1.00 0.00 C ATOM 136 O TYR A 11 -0.378 -3.231 -11.239 1.00 0.00 O ATOM 137 CB TYR A 11 0.498 -2.738 -8.059 1.00 0.00 C ATOM 138 CG TYR A 11 1.501 -3.021 -6.967 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.314 -4.102 -6.098 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.628 -2.205 -6.840 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.259 -4.363 -5.097 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.571 -2.464 -5.838 1.00 0.00 C ATOM 143 CZ TYR A 11 3.386 -3.544 -4.966 1.00 0.00 C ATOM 144 OH TYR A 11 4.317 -3.802 -3.980 1.00 0.00 O ATOM 0 H TYR A 11 1.818 -2.650 -10.610 1.00 0.00 H new ATOM 0 HA TYR A 11 0.805 -4.757 -8.750 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.624 -1.724 -8.439 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.518 -2.810 -7.671 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.444 -4.733 -6.199 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.772 -1.374 -7.515 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.117 -5.197 -4.426 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.440 -1.831 -5.738 1.00 0.00 H new ATOM 0 HH TYR A 11 4.337 -4.764 -3.793 1.00 0.00 H new ATOM 154 N PRO A 12 -1.530 -4.403 -9.739 1.00 0.00 N ATOM 155 CA PRO A 12 -1.619 -5.048 -8.422 1.00 0.00 C ATOM 156 C PRO A 12 -1.117 -6.495 -8.491 1.00 0.00 C ATOM 157 O PRO A 12 -1.062 -7.098 -9.544 1.00 0.00 O ATOM 158 CB PRO A 12 -3.119 -5.008 -8.121 1.00 0.00 C ATOM 159 CG PRO A 12 -3.842 -4.876 -9.494 1.00 0.00 C ATOM 160 CD PRO A 12 -2.755 -4.541 -10.537 1.00 0.00 C ATOM 0 HA PRO A 12 -1.013 -4.558 -7.660 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.435 -5.913 -7.602 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.362 -4.167 -7.472 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.354 -5.803 -9.753 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.599 -4.093 -9.459 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.659 -5.331 -11.282 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.987 -3.622 -11.075 1.00 0.00 H new ATOM 168 N LYS A 13 -0.753 -7.056 -7.366 1.00 0.00 N ATOM 169 CA LYS A 13 -0.255 -8.463 -7.355 1.00 0.00 C ATOM 170 C LYS A 13 -1.048 -9.266 -6.315 1.00 0.00 C ATOM 171 O LYS A 13 -1.214 -8.823 -5.195 1.00 0.00 O ATOM 172 CB LYS A 13 1.234 -8.496 -6.984 1.00 0.00 C ATOM 173 CG LYS A 13 1.839 -7.092 -7.077 1.00 0.00 C ATOM 174 CD LYS A 13 3.337 -7.198 -7.369 1.00 0.00 C ATOM 175 CE LYS A 13 3.969 -8.239 -6.440 1.00 0.00 C ATOM 176 NZ LYS A 13 5.449 -8.220 -6.606 1.00 0.00 N ATOM 0 H LYS A 13 -0.780 -6.599 -6.454 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.385 -8.896 -8.347 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.355 -8.885 -5.973 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.767 -9.173 -7.652 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.344 -6.523 -7.864 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.677 -6.553 -6.144 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.496 -7.480 -8.410 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.815 -6.229 -7.225 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.706 -8.025 -5.404 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.579 -9.231 -6.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.878 -8.927 -5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.691 -8.444 -7.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.813 -7.276 -6.366 1.00 0.00 H new ATOM 190 N PRO A 14 -1.518 -10.426 -6.713 1.00 0.00 N ATOM 191 CA PRO A 14 -2.306 -11.310 -5.829 1.00 0.00 C ATOM 192 C PRO A 14 -1.397 -12.085 -4.871 1.00 0.00 C ATOM 193 O PRO A 14 -1.809 -13.047 -4.252 1.00 0.00 O ATOM 194 CB PRO A 14 -2.990 -12.267 -6.805 1.00 0.00 C ATOM 195 CG PRO A 14 -2.134 -12.261 -8.092 1.00 0.00 C ATOM 196 CD PRO A 14 -1.329 -10.952 -8.081 1.00 0.00 C ATOM 0 HA PRO A 14 -3.006 -10.760 -5.200 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.053 -13.271 -6.385 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.010 -11.945 -7.015 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.469 -13.124 -8.118 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.767 -12.319 -8.978 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.276 -11.130 -8.298 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.696 -10.252 -8.832 1.00 0.00 H new ATOM 204 N ALA A 15 -0.169 -11.680 -4.746 1.00 0.00 N ATOM 205 CA ALA A 15 0.762 -12.398 -3.830 1.00 0.00 C ATOM 206 C ALA A 15 1.826 -11.431 -3.310 1.00 0.00 C ATOM 207 O ALA A 15 2.303 -10.573 -4.026 1.00 0.00 O ATOM 208 CB ALA A 15 1.437 -13.542 -4.588 1.00 0.00 C ATOM 0 H ALA A 15 0.234 -10.882 -5.238 1.00 0.00 H new ATOM 0 HA ALA A 15 0.200 -12.799 -2.986 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.119 -14.069 -3.920 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.678 -14.235 -4.952 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.996 -13.139 -5.433 1.00 0.00 H new ATOM 214 N CYS A 16 2.202 -11.567 -2.068 1.00 0.00 N ATOM 215 CA CYS A 16 3.236 -10.660 -1.496 1.00 0.00 C ATOM 216 C CYS A 16 4.105 -11.435 -0.504 1.00 0.00 C ATOM 217 O CYS A 16 3.735 -12.494 -0.038 1.00 0.00 O ATOM 218 CB CYS A 16 2.552 -9.504 -0.763 1.00 0.00 C ATOM 219 SG CYS A 16 3.790 -8.263 -0.316 1.00 0.00 S ATOM 0 H CYS A 16 1.837 -12.268 -1.424 1.00 0.00 H new ATOM 0 HA CYS A 16 3.857 -10.270 -2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.786 -9.058 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.050 -9.872 0.132 1.00 0.00 H new ATOM 224 N THR A 17 5.254 -10.911 -0.168 1.00 0.00 N ATOM 225 CA THR A 17 6.134 -11.613 0.807 1.00 0.00 C ATOM 226 C THR A 17 5.388 -11.758 2.129 1.00 0.00 C ATOM 227 O THR A 17 4.179 -11.880 2.158 1.00 0.00 O ATOM 228 CB THR A 17 7.401 -10.789 1.043 1.00 0.00 C ATOM 229 OG1 THR A 17 7.062 -9.608 1.750 1.00 0.00 O ATOM 230 CG2 THR A 17 8.033 -10.419 -0.295 1.00 0.00 C ATOM 0 H THR A 17 5.619 -10.029 -0.527 1.00 0.00 H new ATOM 0 HA THR A 17 6.404 -12.593 0.414 1.00 0.00 H new ATOM 0 HB THR A 17 8.113 -11.375 1.624 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.481 -8.835 1.316 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.935 -9.832 -0.121 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.290 -11.328 -0.839 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.326 -9.832 -0.882 1.00 0.00 H new ATOM 238 N LEU A 18 6.088 -11.741 3.228 1.00 0.00 N ATOM 239 CA LEU A 18 5.391 -11.874 4.534 1.00 0.00 C ATOM 240 C LEU A 18 5.921 -10.851 5.545 1.00 0.00 C ATOM 241 O LEU A 18 5.315 -10.634 6.575 1.00 0.00 O ATOM 242 CB LEU A 18 5.585 -13.291 5.084 1.00 0.00 C ATOM 243 CG LEU A 18 7.067 -13.671 5.034 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.699 -13.452 6.410 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.198 -15.146 4.645 1.00 0.00 C ATOM 0 H LEU A 18 7.102 -11.642 3.278 1.00 0.00 H new ATOM 0 HA LEU A 18 4.329 -11.685 4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.221 -13.345 6.110 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.999 -14.001 4.500 1.00 0.00 H new ATOM 0 HG LEU A 18 7.577 -13.050 4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.754 -13.723 6.373 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.603 -12.403 6.692 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.190 -14.073 7.147 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.252 -15.420 4.608 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.688 -15.764 5.384 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.747 -15.305 3.665 1.00 0.00 H new ATOM 257 N GLU A 19 7.029 -10.204 5.279 1.00 0.00 N ATOM 258 CA GLU A 19 7.516 -9.206 6.258 1.00 0.00 C ATOM 259 C GLU A 19 6.377 -8.228 6.502 1.00 0.00 C ATOM 260 O GLU A 19 5.715 -7.779 5.588 1.00 0.00 O ATOM 261 CB GLU A 19 8.773 -8.490 5.735 1.00 0.00 C ATOM 262 CG GLU A 19 8.435 -7.554 4.571 1.00 0.00 C ATOM 263 CD GLU A 19 8.648 -8.290 3.248 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.045 -9.442 3.292 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.411 -7.689 2.214 1.00 0.00 O ATOM 0 H GLU A 19 7.601 -10.325 4.443 1.00 0.00 H new ATOM 0 HA GLU A 19 7.805 -9.688 7.192 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.232 -7.919 6.542 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.506 -9.228 5.410 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.401 -7.217 4.650 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.064 -6.665 4.610 1.00 0.00 H new ATOM 272 N TYR A 20 6.096 -7.947 7.731 1.00 0.00 N ATOM 273 CA TYR A 20 4.948 -7.048 8.029 1.00 0.00 C ATOM 274 C TYR A 20 5.359 -5.581 8.026 1.00 0.00 C ATOM 275 O TYR A 20 6.279 -5.158 8.699 1.00 0.00 O ATOM 276 CB TYR A 20 4.336 -7.402 9.378 1.00 0.00 C ATOM 277 CG TYR A 20 2.996 -6.715 9.516 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.090 -6.716 8.445 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.657 -6.077 10.716 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.850 -6.080 8.575 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.417 -5.441 10.845 1.00 0.00 C ATOM 282 CZ TYR A 20 0.514 -5.443 9.774 1.00 0.00 C ATOM 283 OH TYR A 20 -0.710 -4.818 9.903 1.00 0.00 O ATOM 0 H TYR A 20 6.604 -8.295 8.544 1.00 0.00 H new ATOM 0 HA TYR A 20 4.210 -7.194 7.240 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.214 -8.482 9.463 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.001 -7.092 10.184 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.350 -7.208 7.519 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.353 -6.076 11.542 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.153 -6.081 7.750 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.156 -4.949 11.770 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.998 -4.852 10.839 1.00 0.00 H new ATOM 293 N ARG A 21 4.636 -4.813 7.274 1.00 0.00 N ATOM 294 CA ARG A 21 4.875 -3.348 7.174 1.00 0.00 C ATOM 295 C ARG A 21 3.595 -2.734 6.608 1.00 0.00 C ATOM 296 O ARG A 21 3.532 -2.409 5.441 1.00 0.00 O ATOM 297 CB ARG A 21 6.050 -3.066 6.235 1.00 0.00 C ATOM 298 CG ARG A 21 7.315 -2.830 7.063 1.00 0.00 C ATOM 299 CD ARG A 21 7.294 -1.414 7.640 1.00 0.00 C ATOM 300 NE ARG A 21 8.628 -1.093 8.222 1.00 0.00 N ATOM 301 CZ ARG A 21 9.373 -0.170 7.675 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.864 0.999 7.399 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.625 -0.417 7.401 1.00 0.00 N ATOM 0 H ARG A 21 3.861 -5.149 6.703 1.00 0.00 H new ATOM 0 HA ARG A 21 5.120 -2.924 8.148 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.197 -3.906 5.556 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.837 -2.192 5.619 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.376 -3.561 7.869 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.200 -2.967 6.441 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.044 -0.696 6.859 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.523 -1.334 8.406 1.00 0.00 H new ATOM 0 HE ARG A 21 8.959 -1.594 9.047 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.885 1.192 7.610 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.445 1.720 6.972 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.023 -1.332 7.614 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.206 0.305 6.974 1.00 0.00 H new ATOM 317 N PRO A 22 2.599 -2.640 7.452 1.00 0.00 N ATOM 318 CA PRO A 22 1.262 -2.136 7.073 1.00 0.00 C ATOM 319 C PRO A 22 1.263 -0.667 6.688 1.00 0.00 C ATOM 320 O PRO A 22 1.819 0.160 7.368 1.00 0.00 O ATOM 321 CB PRO A 22 0.417 -2.363 8.335 1.00 0.00 C ATOM 322 CG PRO A 22 1.413 -2.494 9.506 1.00 0.00 C ATOM 323 CD PRO A 22 2.731 -2.984 8.886 1.00 0.00 C ATOM 0 HA PRO A 22 0.882 -2.649 6.189 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.268 -1.531 8.499 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.191 -3.263 8.239 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.551 -1.538 10.010 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.047 -3.199 10.253 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.592 -2.492 9.337 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.866 -4.056 9.029 1.00 0.00 H new ATOM 331 N LEU A 23 0.616 -0.336 5.602 1.00 0.00 N ATOM 332 CA LEU A 23 0.543 1.082 5.189 1.00 0.00 C ATOM 333 C LEU A 23 -0.929 1.477 5.144 1.00 0.00 C ATOM 334 O LEU A 23 -1.728 0.839 4.486 1.00 0.00 O ATOM 335 CB LEU A 23 1.179 1.225 3.814 1.00 0.00 C ATOM 336 CG LEU A 23 2.525 0.512 3.835 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.629 -0.416 2.635 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.643 1.542 3.775 1.00 0.00 C ATOM 0 H LEU A 23 0.136 -0.993 4.987 1.00 0.00 H new ATOM 0 HA LEU A 23 1.075 1.729 5.887 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.533 0.794 3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.310 2.278 3.564 1.00 0.00 H new ATOM 0 HG LEU A 23 2.612 -0.070 4.752 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.593 -0.925 2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.828 -1.154 2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.541 0.165 1.717 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.607 1.034 3.790 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.553 2.123 2.857 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.571 2.208 4.635 1.00 0.00 H new ATOM 350 N CYS A 24 -1.310 2.508 5.844 1.00 0.00 N ATOM 351 CA CYS A 24 -2.746 2.904 5.825 1.00 0.00 C ATOM 352 C CYS A 24 -3.015 3.674 4.533 1.00 0.00 C ATOM 353 O CYS A 24 -2.100 4.044 3.825 1.00 0.00 O ATOM 354 CB CYS A 24 -3.094 3.751 7.058 1.00 0.00 C ATOM 355 SG CYS A 24 -4.895 3.863 7.215 1.00 0.00 S ATOM 0 H CYS A 24 -0.700 3.087 6.421 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.377 2.016 5.859 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.666 3.303 7.955 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.663 4.747 6.963 1.00 0.00 H new ATOM 360 N GLY A 25 -4.254 3.868 4.184 1.00 0.00 N ATOM 361 CA GLY A 25 -4.552 4.555 2.896 1.00 0.00 C ATOM 362 C GLY A 25 -5.700 5.551 3.018 1.00 0.00 C ATOM 363 O GLY A 25 -6.502 5.500 3.930 1.00 0.00 O ATOM 0 H GLY A 25 -5.068 3.584 4.729 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.659 5.075 2.550 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.800 3.810 2.140 1.00 0.00 H new ATOM 367 N SER A 26 -5.755 6.484 2.097 1.00 0.00 N ATOM 368 CA SER A 26 -6.820 7.530 2.133 1.00 0.00 C ATOM 369 C SER A 26 -8.192 6.904 2.398 1.00 0.00 C ATOM 370 O SER A 26 -9.107 7.573 2.838 1.00 0.00 O ATOM 371 CB SER A 26 -6.854 8.264 0.793 1.00 0.00 C ATOM 372 OG SER A 26 -8.101 8.931 0.655 1.00 0.00 O ATOM 0 H SER A 26 -5.102 6.564 1.318 1.00 0.00 H new ATOM 0 HA SER A 26 -6.593 8.227 2.940 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.036 8.982 0.738 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.714 7.558 -0.025 1.00 0.00 H new ATOM 0 HG SER A 26 -8.126 9.404 -0.203 1.00 0.00 H new ATOM 378 N ASP A 27 -8.358 5.638 2.133 1.00 0.00 N ATOM 379 CA ASP A 27 -9.688 5.006 2.372 1.00 0.00 C ATOM 380 C ASP A 27 -9.798 4.533 3.827 1.00 0.00 C ATOM 381 O ASP A 27 -10.535 3.619 4.137 1.00 0.00 O ATOM 382 CB ASP A 27 -9.870 3.818 1.425 1.00 0.00 C ATOM 383 CG ASP A 27 -8.894 2.705 1.800 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.890 3.008 2.423 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.169 1.567 1.458 1.00 0.00 O ATOM 0 H ASP A 27 -7.638 5.017 1.764 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.469 5.743 2.183 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.895 3.450 1.481 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.700 4.132 0.395 1.00 0.00 H new ATOM 390 N ASN A 28 -9.081 5.157 4.723 1.00 0.00 N ATOM 391 CA ASN A 28 -9.153 4.757 6.158 1.00 0.00 C ATOM 392 C ASN A 28 -9.035 3.237 6.286 1.00 0.00 C ATOM 393 O ASN A 28 -9.492 2.649 7.246 1.00 0.00 O ATOM 394 CB ASN A 28 -10.489 5.214 6.748 1.00 0.00 C ATOM 395 CG ASN A 28 -10.422 5.152 8.276 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.711 4.340 8.831 1.00 0.00 O ATOM 397 ND2 ASN A 28 -11.137 5.983 8.982 1.00 0.00 N ATOM 0 H ASN A 28 -8.446 5.930 4.522 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.331 5.226 6.700 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.712 6.231 6.424 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.296 4.579 6.383 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.099 5.951 10.001 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.735 6.665 8.515 1.00 0.00 H new ATOM 404 N LYS A 29 -8.425 2.593 5.332 1.00 0.00 N ATOM 405 CA LYS A 29 -8.281 1.119 5.410 1.00 0.00 C ATOM 406 C LYS A 29 -6.810 0.767 5.635 1.00 0.00 C ATOM 407 O LYS A 29 -5.921 1.398 5.093 1.00 0.00 O ATOM 408 CB LYS A 29 -8.759 0.496 4.100 1.00 0.00 C ATOM 409 CG LYS A 29 -8.377 -0.979 4.076 1.00 0.00 C ATOM 410 CD LYS A 29 -9.576 -1.810 3.615 1.00 0.00 C ATOM 411 CE LYS A 29 -9.340 -3.284 3.949 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.245 -3.452 5.427 1.00 0.00 N ATOM 0 H LYS A 29 -8.020 3.026 4.502 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.879 0.734 6.236 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.839 0.605 4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.310 1.014 3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.533 -1.136 3.405 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.059 -1.299 5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.485 -1.457 4.103 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.723 -1.689 2.542 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.155 -3.892 3.555 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.423 -3.633 3.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.571 -4.404 5.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.257 -3.330 5.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.840 -2.740 5.896 1.00 0.00 H new ATOM 426 N THR A 30 -6.546 -0.239 6.423 1.00 0.00 N ATOM 427 CA THR A 30 -5.133 -0.633 6.670 1.00 0.00 C ATOM 428 C THR A 30 -4.738 -1.715 5.670 1.00 0.00 C ATOM 429 O THR A 30 -5.502 -2.610 5.371 1.00 0.00 O ATOM 430 CB THR A 30 -4.981 -1.182 8.093 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.074 -0.112 9.022 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.618 -1.872 8.235 1.00 0.00 C ATOM 0 H THR A 30 -7.246 -0.803 6.905 1.00 0.00 H new ATOM 0 HA THR A 30 -4.490 0.239 6.554 1.00 0.00 H new ATOM 0 HB THR A 30 -5.772 -1.905 8.291 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.452 -0.442 9.864 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.511 -2.262 9.247 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.550 -2.693 7.521 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.824 -1.152 8.038 1.00 0.00 H new ATOM 440 N TYR A 31 -3.546 -1.645 5.162 1.00 0.00 N ATOM 441 CA TYR A 31 -3.091 -2.669 4.192 1.00 0.00 C ATOM 442 C TYR A 31 -1.973 -3.488 4.831 1.00 0.00 C ATOM 443 O TYR A 31 -1.011 -2.947 5.342 1.00 0.00 O ATOM 444 CB TYR A 31 -2.621 -1.978 2.908 1.00 0.00 C ATOM 445 CG TYR A 31 -3.780 -1.193 2.343 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.889 -1.868 1.816 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.754 0.203 2.358 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.970 -1.143 1.303 1.00 0.00 C ATOM 449 CE2 TYR A 31 -4.836 0.928 1.846 1.00 0.00 C ATOM 450 CZ TYR A 31 -5.944 0.256 1.318 1.00 0.00 C ATOM 451 OH TYR A 31 -7.010 0.972 0.815 1.00 0.00 O ATOM 0 H TYR A 31 -2.863 -0.919 5.378 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.907 -3.343 3.930 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.780 -1.317 3.118 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.273 -2.716 2.185 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.909 -2.948 1.806 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.899 0.723 2.765 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.824 -1.663 0.895 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.816 2.008 1.858 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.842 0.649 1.220 1.00 0.00 H new ATOM 461 N GLY A 32 -2.119 -4.791 4.840 1.00 0.00 N ATOM 462 CA GLY A 32 -1.096 -5.665 5.480 1.00 0.00 C ATOM 463 C GLY A 32 0.303 -5.106 5.241 1.00 0.00 C ATOM 464 O GLY A 32 1.065 -4.905 6.165 1.00 0.00 O ATOM 0 H GLY A 32 -2.910 -5.286 4.428 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.288 -5.737 6.551 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.166 -6.675 5.075 1.00 0.00 H new ATOM 468 N ASN A 33 0.650 -4.841 4.012 1.00 0.00 N ATOM 469 CA ASN A 33 2.002 -4.286 3.746 1.00 0.00 C ATOM 470 C ASN A 33 2.033 -3.577 2.393 1.00 0.00 C ATOM 471 O ASN A 33 1.013 -3.234 1.830 1.00 0.00 O ATOM 472 CB ASN A 33 3.049 -5.407 3.796 1.00 0.00 C ATOM 473 CG ASN A 33 2.697 -6.513 2.801 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.817 -6.357 1.980 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.361 -7.639 2.847 1.00 0.00 N ATOM 0 H ASN A 33 0.062 -4.983 3.191 1.00 0.00 H new ATOM 0 HA ASN A 33 2.240 -3.553 4.517 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.035 -5.003 3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.101 -5.819 4.804 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.140 -8.389 2.192 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.100 -7.767 3.538 1.00 0.00 H new ATOM 482 N LYS A 34 3.207 -3.321 1.893 1.00 0.00 N ATOM 483 CA LYS A 34 3.344 -2.593 0.603 1.00 0.00 C ATOM 484 C LYS A 34 2.430 -3.172 -0.483 1.00 0.00 C ATOM 485 O LYS A 34 1.732 -2.445 -1.156 1.00 0.00 O ATOM 486 CB LYS A 34 4.799 -2.667 0.143 1.00 0.00 C ATOM 487 CG LYS A 34 5.111 -4.089 -0.333 1.00 0.00 C ATOM 488 CD LYS A 34 6.617 -4.233 -0.562 1.00 0.00 C ATOM 489 CE LYS A 34 6.965 -3.752 -1.970 1.00 0.00 C ATOM 490 NZ LYS A 34 7.368 -2.318 -1.919 1.00 0.00 N ATOM 0 H LYS A 34 4.089 -3.589 2.329 1.00 0.00 H new ATOM 0 HA LYS A 34 3.045 -1.557 0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.973 -1.955 -0.664 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.465 -2.391 0.961 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.774 -4.814 0.408 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.570 -4.302 -1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.166 -3.651 0.179 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.917 -5.273 -0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.775 -4.354 -2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.107 -3.877 -2.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.864 -1.789 -2.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.128 -1.923 -0.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.393 -2.240 -2.074 1.00 0.00 H new ATOM 504 N CYS A 35 2.438 -4.459 -0.688 1.00 0.00 N ATOM 505 CA CYS A 35 1.582 -5.038 -1.750 1.00 0.00 C ATOM 506 C CYS A 35 0.107 -4.766 -1.454 1.00 0.00 C ATOM 507 O CYS A 35 -0.594 -4.172 -2.248 1.00 0.00 O ATOM 508 CB CYS A 35 1.828 -6.540 -1.817 1.00 0.00 C ATOM 509 SG CYS A 35 3.607 -6.864 -1.757 1.00 0.00 S ATOM 0 H CYS A 35 3.000 -5.131 -0.165 1.00 0.00 H new ATOM 0 HA CYS A 35 1.831 -4.578 -2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.329 -7.038 -0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.404 -6.948 -2.735 1.00 0.00 H new ATOM 514 N ASN A 36 -0.375 -5.203 -0.325 1.00 0.00 N ATOM 515 CA ASN A 36 -1.811 -4.972 0.004 1.00 0.00 C ATOM 516 C ASN A 36 -2.115 -3.469 0.006 1.00 0.00 C ATOM 517 O ASN A 36 -3.260 -3.062 0.007 1.00 0.00 O ATOM 518 CB ASN A 36 -2.120 -5.559 1.381 1.00 0.00 C ATOM 519 CG ASN A 36 -2.095 -7.084 1.298 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.127 -7.718 1.206 1.00 0.00 O ATOM 521 ND2 ASN A 36 -0.949 -7.706 1.328 1.00 0.00 N ATOM 0 H ASN A 36 0.159 -5.708 0.382 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.432 -5.459 -0.748 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.388 -5.211 2.110 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.097 -5.218 1.723 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.920 -8.724 1.274 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.082 -7.174 1.405 1.00 0.00 H new ATOM 528 N PHE A 37 -1.105 -2.639 0.012 1.00 0.00 N ATOM 529 CA PHE A 37 -1.349 -1.165 0.021 1.00 0.00 C ATOM 530 C PHE A 37 -1.589 -0.667 -1.402 1.00 0.00 C ATOM 531 O PHE A 37 -2.594 -0.059 -1.717 1.00 0.00 O ATOM 532 CB PHE A 37 -0.119 -0.447 0.587 1.00 0.00 C ATOM 533 CG PHE A 37 -0.212 1.017 0.289 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.419 1.675 0.470 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.897 1.698 -0.201 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.529 3.034 0.159 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.800 3.060 -0.509 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.419 3.727 -0.330 1.00 0.00 C ATOM 0 H PHE A 37 -0.123 -2.917 0.011 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.224 -0.957 0.637 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.056 -0.606 1.663 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.790 -0.861 0.150 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.275 1.138 0.851 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.832 1.177 -0.344 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.470 3.546 0.297 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.661 3.594 -0.883 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.501 4.777 -0.570 1.00 0.00 H new ATOM 548 N CYS A 38 -0.639 -0.896 -2.236 1.00 0.00 N ATOM 549 CA CYS A 38 -0.734 -0.432 -3.646 1.00 0.00 C ATOM 550 C CYS A 38 -1.933 -1.081 -4.333 1.00 0.00 C ATOM 551 O CYS A 38 -2.517 -0.501 -5.218 1.00 0.00 O ATOM 552 CB CYS A 38 0.549 -0.773 -4.411 1.00 0.00 C ATOM 553 SG CYS A 38 0.290 -0.449 -6.167 1.00 0.00 S ATOM 0 H CYS A 38 0.221 -1.394 -2.007 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.865 0.650 -3.644 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.380 -0.176 -4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.813 -1.819 -4.256 1.00 0.00 H new ATOM 558 N ASN A 39 -2.325 -2.262 -3.940 1.00 0.00 N ATOM 559 CA ASN A 39 -3.507 -2.877 -4.586 1.00 0.00 C ATOM 560 C ASN A 39 -4.677 -1.919 -4.370 1.00 0.00 C ATOM 561 O ASN A 39 -5.590 -1.805 -5.171 1.00 0.00 O ATOM 562 CB ASN A 39 -3.791 -4.217 -3.918 1.00 0.00 C ATOM 563 CG ASN A 39 -2.790 -5.256 -4.425 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.225 -5.103 -5.490 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.542 -6.311 -3.702 1.00 0.00 N ATOM 0 H ASN A 39 -1.881 -2.818 -3.209 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.346 -3.048 -5.650 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.715 -4.120 -2.835 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.809 -4.538 -4.139 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.874 -7.008 -4.030 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.016 -6.440 -2.808 1.00 0.00 H new ATOM 572 N ALA A 40 -4.619 -1.202 -3.288 1.00 0.00 N ATOM 573 CA ALA A 40 -5.671 -0.207 -2.972 1.00 0.00 C ATOM 574 C ALA A 40 -5.420 1.031 -3.830 1.00 0.00 C ATOM 575 O ALA A 40 -6.328 1.734 -4.215 1.00 0.00 O ATOM 576 CB ALA A 40 -5.563 0.163 -1.494 1.00 0.00 C ATOM 0 H ALA A 40 -3.872 -1.266 -2.597 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.664 -0.608 -3.174 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.331 0.895 -1.245 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.702 -0.730 -0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.579 0.588 -1.296 1.00 0.00 H new ATOM 582 N VAL A 41 -4.179 1.291 -4.131 1.00 0.00 N ATOM 583 CA VAL A 41 -3.839 2.473 -4.973 1.00 0.00 C ATOM 584 C VAL A 41 -4.179 2.172 -6.434 1.00 0.00 C ATOM 585 O VAL A 41 -4.351 3.062 -7.241 1.00 0.00 O ATOM 586 CB VAL A 41 -2.342 2.742 -4.861 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.923 3.765 -5.919 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.043 3.277 -3.465 1.00 0.00 C ATOM 0 H VAL A 41 -3.381 0.733 -3.829 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.406 3.341 -4.635 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.783 1.821 -5.026 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.853 3.956 -5.837 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.147 3.374 -6.912 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.470 4.695 -5.763 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.975 3.474 -3.372 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.598 4.201 -3.303 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.342 2.539 -2.721 1.00 0.00 H new ATOM 598 N VAL A 42 -4.268 0.920 -6.772 1.00 0.00 N ATOM 599 CA VAL A 42 -4.591 0.533 -8.173 1.00 0.00 C ATOM 600 C VAL A 42 -6.105 0.413 -8.312 1.00 0.00 C ATOM 601 O VAL A 42 -6.658 0.500 -9.391 1.00 0.00 O ATOM 602 CB VAL A 42 -3.948 -0.824 -8.482 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.456 -0.796 -8.143 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.616 -1.898 -7.637 1.00 0.00 C ATOM 0 H VAL A 42 -4.130 0.138 -6.132 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.211 1.284 -8.865 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.074 -1.038 -9.543 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.014 -1.766 -8.368 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.963 -0.026 -8.736 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.328 -0.576 -7.083 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.162 -2.865 -7.853 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.485 -1.664 -6.581 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.680 -1.936 -7.871 1.00 0.00 H new ATOM 614 N GLU A 43 -6.774 0.211 -7.213 1.00 0.00 N ATOM 615 CA GLU A 43 -8.252 0.079 -7.244 1.00 0.00 C ATOM 616 C GLU A 43 -8.868 1.460 -7.077 1.00 0.00 C ATOM 617 O GLU A 43 -9.944 1.742 -7.563 1.00 0.00 O ATOM 618 CB GLU A 43 -8.727 -0.823 -6.095 1.00 0.00 C ATOM 619 CG GLU A 43 -8.084 -0.425 -4.779 1.00 0.00 C ATOM 620 CD GLU A 43 -8.826 0.776 -4.185 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.850 1.147 -4.734 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.360 1.300 -3.186 1.00 0.00 O ATOM 0 H GLU A 43 -6.354 0.131 -6.287 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.556 -0.363 -8.193 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.812 -0.761 -6.006 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.485 -1.861 -6.321 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.111 -1.263 -4.082 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.035 -0.175 -4.937 1.00 0.00 H new ATOM 629 N SER A 44 -8.188 2.319 -6.376 1.00 0.00 N ATOM 630 CA SER A 44 -8.726 3.687 -6.152 1.00 0.00 C ATOM 631 C SER A 44 -8.308 4.618 -7.296 1.00 0.00 C ATOM 632 O SER A 44 -8.349 5.821 -7.164 1.00 0.00 O ATOM 633 CB SER A 44 -8.188 4.234 -4.829 1.00 0.00 C ATOM 634 OG SER A 44 -6.894 4.784 -5.038 1.00 0.00 O ATOM 0 H SER A 44 -7.281 2.133 -5.947 1.00 0.00 H new ATOM 0 HA SER A 44 -9.814 3.637 -6.117 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.861 4.997 -4.438 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.141 3.438 -4.086 1.00 0.00 H new ATOM 0 HG SER A 44 -6.292 4.086 -5.371 1.00 0.00 H new ATOM 640 N ASN A 45 -7.898 4.071 -8.411 1.00 0.00 N ATOM 641 CA ASN A 45 -7.471 4.920 -9.560 1.00 0.00 C ATOM 642 C ASN A 45 -6.456 5.962 -9.082 1.00 0.00 C ATOM 643 O ASN A 45 -6.480 7.107 -9.486 1.00 0.00 O ATOM 644 CB ASN A 45 -8.682 5.612 -10.214 1.00 0.00 C ATOM 645 CG ASN A 45 -9.178 6.777 -9.352 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.655 7.870 -9.423 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.186 6.587 -8.543 1.00 0.00 N ATOM 0 H ASN A 45 -7.841 3.066 -8.575 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.004 4.281 -10.310 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.406 5.978 -11.203 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -9.486 4.890 -10.354 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.533 7.357 -7.971 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.626 5.669 -8.483 1.00 0.00 H new ATOM 654 N GLY A 46 -5.553 5.557 -8.234 1.00 0.00 N ATOM 655 CA GLY A 46 -4.512 6.495 -7.721 1.00 0.00 C ATOM 656 C GLY A 46 -5.166 7.741 -7.128 1.00 0.00 C ATOM 657 O GLY A 46 -4.657 8.838 -7.239 1.00 0.00 O ATOM 0 H GLY A 46 -5.490 4.606 -7.870 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.907 5.998 -6.963 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.839 6.779 -8.530 1.00 0.00 H new ATOM 661 N THR A 47 -6.273 7.567 -6.469 1.00 0.00 N ATOM 662 CA THR A 47 -6.953 8.721 -5.823 1.00 0.00 C ATOM 663 C THR A 47 -6.835 8.549 -4.305 1.00 0.00 C ATOM 664 O THR A 47 -7.288 9.370 -3.534 1.00 0.00 O ATOM 665 CB THR A 47 -8.432 8.748 -6.229 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.994 10.004 -5.875 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.186 7.629 -5.508 1.00 0.00 C ATOM 0 H THR A 47 -6.740 6.668 -6.349 1.00 0.00 H new ATOM 0 HA THR A 47 -6.491 9.657 -6.137 1.00 0.00 H new ATOM 0 HB THR A 47 -8.515 8.600 -7.306 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.579 10.327 -5.048 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.236 7.652 -5.799 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.755 6.666 -5.780 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.105 7.771 -4.430 1.00 0.00 H new ATOM 675 N LEU A 48 -6.229 7.470 -3.882 1.00 0.00 N ATOM 676 CA LEU A 48 -6.064 7.196 -2.446 1.00 0.00 C ATOM 677 C LEU A 48 -4.762 7.822 -1.964 1.00 0.00 C ATOM 678 O LEU A 48 -4.739 8.814 -1.267 1.00 0.00 O ATOM 679 CB LEU A 48 -6.008 5.666 -2.303 1.00 0.00 C ATOM 680 CG LEU A 48 -5.089 5.230 -1.157 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.908 4.410 -0.183 1.00 0.00 C ATOM 682 CD2 LEU A 48 -3.944 4.379 -1.717 1.00 0.00 C ATOM 0 H LEU A 48 -5.836 6.757 -4.497 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.879 7.612 -1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.013 5.281 -2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.656 5.227 -3.237 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.667 6.100 -0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.275 4.087 0.643 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.728 5.016 0.203 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.312 3.536 -0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.290 4.068 -0.903 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.353 3.497 -2.210 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.373 4.965 -2.437 1.00 0.00 H new ATOM 694 N THR A 49 -3.687 7.192 -2.317 1.00 0.00 N ATOM 695 CA THR A 49 -2.344 7.633 -1.899 1.00 0.00 C ATOM 696 C THR A 49 -2.081 7.106 -0.505 1.00 0.00 C ATOM 697 O THR A 49 -2.985 6.911 0.292 1.00 0.00 O ATOM 698 CB THR A 49 -2.227 9.148 -1.900 1.00 0.00 C ATOM 699 OG1 THR A 49 -2.692 9.672 -0.664 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.036 9.719 -3.050 1.00 0.00 C ATOM 0 H THR A 49 -3.688 6.356 -2.902 1.00 0.00 H new ATOM 0 HA THR A 49 -1.611 7.245 -2.606 1.00 0.00 H new ATOM 0 HB THR A 49 -1.181 9.429 -2.026 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.603 9.352 -0.495 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.952 10.806 -3.050 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.656 9.326 -3.993 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.082 9.436 -2.934 1.00 0.00 H new ATOM 708 N LEU A 50 -0.849 6.870 -0.211 1.00 0.00 N ATOM 709 CA LEU A 50 -0.490 6.352 1.114 1.00 0.00 C ATOM 710 C LEU A 50 -0.871 7.408 2.149 1.00 0.00 C ATOM 711 O LEU A 50 -1.027 8.570 1.834 1.00 0.00 O ATOM 712 CB LEU A 50 1.017 6.104 1.126 1.00 0.00 C ATOM 713 CG LEU A 50 1.534 5.917 2.550 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.152 4.528 3.052 1.00 0.00 C ATOM 715 CD2 LEU A 50 3.051 6.052 2.523 1.00 0.00 C ATOM 0 H LEU A 50 -0.063 7.017 -0.845 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.009 5.422 1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.247 5.219 0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.530 6.944 0.657 1.00 0.00 H new ATOM 0 HG LEU A 50 1.099 6.664 3.214 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.521 4.394 4.069 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.067 4.424 3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.594 3.772 2.403 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.446 5.922 3.531 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.472 5.290 1.867 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.322 7.040 2.152 1.00 0.00 H new ATOM 727 N SER A 51 -1.000 7.025 3.375 1.00 0.00 N ATOM 728 CA SER A 51 -1.347 8.016 4.429 1.00 0.00 C ATOM 729 C SER A 51 -0.174 8.086 5.381 1.00 0.00 C ATOM 730 O SER A 51 0.268 9.138 5.800 1.00 0.00 O ATOM 731 CB SER A 51 -2.596 7.569 5.196 1.00 0.00 C ATOM 732 OG SER A 51 -2.527 6.183 5.505 1.00 0.00 O ATOM 0 H SER A 51 -0.881 6.066 3.702 1.00 0.00 H new ATOM 0 HA SER A 51 -1.554 8.987 3.980 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.691 8.147 6.115 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.486 7.770 4.600 1.00 0.00 H new ATOM 0 HG SER A 51 -3.433 5.814 5.556 1.00 0.00 H new ATOM 738 N HIS A 52 0.330 6.947 5.705 1.00 0.00 N ATOM 739 CA HIS A 52 1.492 6.854 6.620 1.00 0.00 C ATOM 740 C HIS A 52 1.871 5.387 6.762 1.00 0.00 C ATOM 741 O HIS A 52 1.080 4.503 6.496 1.00 0.00 O ATOM 742 CB HIS A 52 1.111 7.394 7.992 1.00 0.00 C ATOM 743 CG HIS A 52 0.041 6.508 8.551 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.132 6.298 9.908 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.903 5.737 7.928 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.148 5.426 10.050 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.652 5.055 8.876 1.00 0.00 N ATOM 0 H HIS A 52 -0.019 6.049 5.369 1.00 0.00 H new ATOM 0 HA HIS A 52 2.324 7.433 6.221 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.979 7.408 8.652 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.754 8.421 7.913 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.409 6.724 10.660 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.044 5.670 6.859 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.511 5.070 11.003 1.00 0.00 H new ATOM 755 N PHE A 53 3.059 5.120 7.191 1.00 0.00 N ATOM 756 CA PHE A 53 3.473 3.706 7.364 1.00 0.00 C ATOM 757 C PHE A 53 2.691 3.098 8.532 1.00 0.00 C ATOM 758 O PHE A 53 1.971 3.782 9.233 1.00 0.00 O ATOM 759 CB PHE A 53 4.974 3.643 7.639 1.00 0.00 C ATOM 760 CG PHE A 53 5.716 3.922 6.355 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.858 5.240 5.905 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.259 2.865 5.610 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.542 5.504 4.714 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.943 3.131 4.418 1.00 0.00 C ATOM 765 CZ PHE A 53 7.084 4.450 3.969 1.00 0.00 C ATOM 0 H PHE A 53 3.765 5.816 7.431 1.00 0.00 H new ATOM 0 HA PHE A 53 3.261 3.140 6.457 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.249 4.373 8.400 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.246 2.661 8.026 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.439 6.054 6.478 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.150 1.848 5.955 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.652 6.521 4.369 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.362 2.318 3.844 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.611 4.654 3.048 1.00 0.00 H new ATOM 775 N GLY A 54 2.816 1.819 8.736 1.00 0.00 N ATOM 776 CA GLY A 54 2.069 1.160 9.843 1.00 0.00 C ATOM 777 C GLY A 54 0.577 1.098 9.492 1.00 0.00 C ATOM 778 O GLY A 54 0.173 1.376 8.381 1.00 0.00 O ATOM 0 H GLY A 54 3.406 1.198 8.182 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.456 0.155 10.008 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.212 1.713 10.771 1.00 0.00 H new ATOM 782 N LYS A 55 -0.247 0.782 10.451 1.00 0.00 N ATOM 783 CA LYS A 55 -1.712 0.750 10.193 1.00 0.00 C ATOM 784 C LYS A 55 -2.269 2.122 10.561 1.00 0.00 C ATOM 785 O LYS A 55 -1.524 3.028 10.853 1.00 0.00 O ATOM 786 CB LYS A 55 -2.405 -0.335 11.036 1.00 0.00 C ATOM 787 CG LYS A 55 -1.545 -1.606 11.125 1.00 0.00 C ATOM 788 CD LYS A 55 -0.386 -1.406 12.101 1.00 0.00 C ATOM 789 CE LYS A 55 -0.286 -2.618 13.029 1.00 0.00 C ATOM 790 NZ LYS A 55 0.735 -2.357 14.083 1.00 0.00 N ATOM 0 H LYS A 55 0.031 0.544 11.403 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.896 0.515 9.145 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.597 0.048 12.038 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.372 -0.578 10.596 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.160 -2.445 11.450 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.157 -1.858 10.138 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.547 -1.276 11.553 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.541 -0.499 12.685 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.254 -2.818 13.488 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.015 -3.505 12.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.802 -3.182 14.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.659 -2.186 13.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.458 -1.521 14.636 1.00 0.00 H new ATOM 804 N CYS A 56 -3.562 2.287 10.567 1.00 0.00 N ATOM 805 CA CYS A 56 -4.133 3.615 10.932 1.00 0.00 C ATOM 806 C CYS A 56 -4.388 3.667 12.440 1.00 0.00 C ATOM 807 O CYS A 56 -4.662 2.625 13.010 1.00 0.00 O ATOM 808 CB CYS A 56 -5.449 3.833 10.183 1.00 0.00 C ATOM 809 SG CYS A 56 -5.184 5.020 8.843 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.305 4.749 12.998 1.00 0.00 O ATOM 0 H CYS A 56 -4.245 1.565 10.337 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.427 4.398 10.657 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.813 2.888 9.780 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.213 4.203 10.867 1.00 0.00 H new