USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 352 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 19 ASN : amide:sc= -0.667 K(o=0.18,f=-3.5) USER MOD Set 1.2: A 23 SER OG : rot -40:sc= 0.848 USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0648 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -97:sc= 1.24 USER MOD Single : A 24 LYS NZ :NH3+ -169:sc=-0.00849 (180deg=-0.128) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -168:sc=-0.00763 (180deg=-0.135) USER MOD Single : A 37 HIS : no HE2:sc= -0.102 X(o=-0.1,f=-0.24) USER MOD Single : A 43 GLN : amide:sc= -0.134 X(o=-0.13,f=-0.07) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.0203 USER MOD Single : A 51 SER OG : rot 180:sc= -0.0394 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -19.985 -12.608 7.482 1.00 0.00 N ATOM 2 CA GLU A 1 -19.407 -11.344 6.992 1.00 0.00 C ATOM 3 C GLU A 1 -17.994 -11.180 7.557 1.00 0.00 C ATOM 4 O GLU A 1 -17.765 -11.335 8.757 1.00 0.00 O ATOM 5 CB GLU A 1 -20.319 -10.187 7.418 1.00 0.00 C ATOM 6 CG GLU A 1 -19.862 -8.844 6.837 1.00 0.00 C ATOM 7 CD GLU A 1 -20.786 -7.714 7.267 1.00 0.00 C ATOM 8 OE1 GLU A 1 -20.583 -7.011 8.256 1.00 0.00 O ATOM 9 OE2 GLU A 1 -21.857 -7.579 6.426 1.00 0.00 O ATOM 0 H1 GLU A 1 -20.945 -12.722 7.099 1.00 0.00 H new ATOM 0 H2 GLU A 1 -19.392 -13.404 7.172 1.00 0.00 H new ATOM 0 H3 GLU A 1 -20.026 -12.591 8.521 1.00 0.00 H new ATOM 0 HA GLU A 1 -19.336 -11.348 5.904 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.339 -10.393 7.094 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -20.337 -10.123 8.506 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -18.845 -8.630 7.165 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -19.840 -8.905 5.749 1.00 0.00 H new ATOM 19 N ASP A 2 -17.045 -10.849 6.688 1.00 0.00 N ATOM 20 CA ASP A 2 -15.672 -10.601 7.146 1.00 0.00 C ATOM 21 C ASP A 2 -15.344 -9.119 6.901 1.00 0.00 C ATOM 22 O ASP A 2 -15.118 -8.724 5.756 1.00 0.00 O ATOM 23 CB ASP A 2 -14.728 -11.526 6.368 1.00 0.00 C ATOM 24 CG ASP A 2 -13.292 -11.438 6.870 1.00 0.00 C ATOM 25 OD1 ASP A 2 -12.405 -10.822 6.283 1.00 0.00 O ATOM 26 OD2 ASP A 2 -13.115 -12.128 8.040 1.00 0.00 O ATOM 0 H ASP A 2 -17.190 -10.746 5.684 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.557 -10.810 8.210 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -15.078 -12.555 6.453 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -14.758 -11.266 5.310 1.00 0.00 H new ATOM 32 N PRO A 3 -15.318 -8.265 7.929 1.00 0.00 N ATOM 33 CA PRO A 3 -15.145 -6.822 7.724 1.00 0.00 C ATOM 34 C PRO A 3 -13.663 -6.445 7.614 1.00 0.00 C ATOM 35 O PRO A 3 -13.056 -5.917 8.546 1.00 0.00 O ATOM 36 CB PRO A 3 -15.806 -6.260 8.986 1.00 0.00 C ATOM 37 CG PRO A 3 -15.584 -7.333 10.052 1.00 0.00 C ATOM 38 CD PRO A 3 -15.710 -8.649 9.288 1.00 0.00 C ATOM 0 HA PRO A 3 -15.577 -6.438 6.800 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -15.356 -5.311 9.279 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -16.868 -6.074 8.827 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -14.604 -7.235 10.518 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -16.324 -7.262 10.849 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -15.056 -9.420 9.697 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -16.726 -9.042 9.322 1.00 0.00 H new ATOM 46 N LEU A 4 -13.079 -6.709 6.451 1.00 0.00 N ATOM 47 CA LEU A 4 -11.659 -6.399 6.247 1.00 0.00 C ATOM 48 C LEU A 4 -11.573 -5.047 5.535 1.00 0.00 C ATOM 49 O LEU A 4 -11.924 -4.917 4.361 1.00 0.00 O ATOM 50 CB LEU A 4 -11.041 -7.544 5.429 1.00 0.00 C ATOM 51 CG LEU A 4 -9.506 -7.551 5.399 1.00 0.00 C ATOM 52 CD1 LEU A 4 -9.032 -8.869 4.788 1.00 0.00 C ATOM 53 CD2 LEU A 4 -8.921 -6.394 4.585 1.00 0.00 C ATOM 0 H LEU A 4 -13.549 -7.127 5.648 1.00 0.00 H new ATOM 0 HA LEU A 4 -11.104 -6.320 7.182 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.388 -8.493 5.837 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.411 -7.483 4.406 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.160 -7.436 6.426 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.942 -8.886 4.761 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.393 -9.701 5.392 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.422 -8.961 3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.833 -6.452 4.600 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.273 -6.459 3.556 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.240 -5.446 5.019 1.00 0.00 H new ATOM 65 N TYR A 5 -11.123 -4.029 6.258 1.00 0.00 N ATOM 66 CA TYR A 5 -11.107 -2.669 5.700 1.00 0.00 C ATOM 67 C TYR A 5 -9.664 -2.174 5.559 1.00 0.00 C ATOM 68 O TYR A 5 -9.198 -1.353 6.347 1.00 0.00 O ATOM 69 CB TYR A 5 -11.921 -1.743 6.617 1.00 0.00 C ATOM 70 CG TYR A 5 -13.405 -2.072 6.630 1.00 0.00 C ATOM 71 CD1 TYR A 5 -14.141 -1.959 5.496 1.00 0.00 C ATOM 72 CD2 TYR A 5 -14.001 -2.467 7.783 1.00 0.00 C ATOM 73 CE1 TYR A 5 -15.463 -2.255 5.512 1.00 0.00 C ATOM 74 CE2 TYR A 5 -15.324 -2.755 7.800 1.00 0.00 C ATOM 75 CZ TYR A 5 -16.055 -2.651 6.664 1.00 0.00 C ATOM 76 OH TYR A 5 -17.393 -2.944 6.681 1.00 0.00 O ATOM 0 H TYR A 5 -10.770 -4.108 7.212 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.557 -2.670 4.707 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -11.531 -1.812 7.632 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.786 -0.711 6.293 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -13.672 -1.633 4.579 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -13.419 -2.552 8.689 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -16.045 -2.175 4.606 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -15.797 -3.068 8.719 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.658 -3.213 7.586 1.00 0.00 H new ATOM 86 N CYS A 6 -8.982 -2.663 4.522 1.00 0.00 N ATOM 87 CA CYS A 6 -7.540 -2.405 4.334 1.00 0.00 C ATOM 88 C CYS A 6 -6.979 -1.118 4.953 1.00 0.00 C ATOM 89 O CYS A 6 -7.400 -0.008 4.623 1.00 0.00 O ATOM 90 CB CYS A 6 -7.275 -2.370 2.828 1.00 0.00 C ATOM 91 SG CYS A 6 -8.206 -1.049 2.040 1.00 0.00 S ATOM 0 H CYS A 6 -9.400 -3.242 3.794 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.029 -3.208 4.865 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.210 -2.228 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.549 -3.327 2.385 1.00 0.00 H new ATOM 96 N GLN A 7 -6.006 -1.269 5.845 1.00 0.00 N ATOM 97 CA GLN A 7 -5.389 -0.090 6.465 1.00 0.00 C ATOM 98 C GLN A 7 -4.134 0.304 5.678 1.00 0.00 C ATOM 99 O GLN A 7 -3.003 0.005 6.065 1.00 0.00 O ATOM 100 CB GLN A 7 -5.083 -0.418 7.932 1.00 0.00 C ATOM 101 CG GLN A 7 -4.598 0.812 8.707 1.00 0.00 C ATOM 102 CD GLN A 7 -4.327 0.475 10.168 1.00 0.00 C ATOM 103 OE1 GLN A 7 -3.263 -0.022 10.530 1.00 0.00 O ATOM 104 NE2 GLN A 7 -5.290 0.741 11.030 1.00 0.00 N ATOM 0 H GLN A 7 -5.632 -2.167 6.152 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.063 0.766 6.442 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.979 -0.817 8.409 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.323 -1.198 7.978 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.689 1.199 8.246 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.347 1.601 8.647 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.165 1.154 10.706 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.160 0.534 12.020 1.00 0.00 H new ATOM 113 N ALA A 8 -4.338 0.990 4.560 1.00 0.00 N ATOM 114 CA ALA A 8 -3.199 1.443 3.752 1.00 0.00 C ATOM 115 C ALA A 8 -2.696 2.805 4.236 1.00 0.00 C ATOM 116 O ALA A 8 -3.452 3.624 4.762 1.00 0.00 O ATOM 117 CB ALA A 8 -3.647 1.541 2.295 1.00 0.00 C ATOM 0 H ALA A 8 -5.256 1.243 4.194 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.381 0.730 3.848 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.812 1.877 1.679 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.981 0.562 1.951 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.467 2.254 2.214 1.00 0.00 H new ATOM 123 N ILE A 9 -1.407 3.060 4.039 1.00 0.00 N ATOM 124 CA ILE A 9 -0.832 4.339 4.479 1.00 0.00 C ATOM 125 C ILE A 9 -1.280 5.448 3.516 1.00 0.00 C ATOM 126 O ILE A 9 -0.888 5.494 2.349 1.00 0.00 O ATOM 127 CB ILE A 9 0.697 4.173 4.618 1.00 0.00 C ATOM 128 CG1 ILE A 9 1.348 5.300 5.439 1.00 0.00 C ATOM 129 CG2 ILE A 9 1.414 3.988 3.274 1.00 0.00 C ATOM 130 CD1 ILE A 9 1.366 6.672 4.761 1.00 0.00 C ATOM 0 H ILE A 9 -0.750 2.421 3.590 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.193 4.639 5.463 1.00 0.00 H new ATOM 0 HB ILE A 9 0.826 3.245 5.176 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.820 5.388 6.388 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.374 5.013 5.671 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.485 3.877 3.445 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.032 3.096 2.777 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.235 4.859 2.643 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.845 7.397 5.419 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.922 6.608 3.826 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.344 6.989 4.554 1.00 0.00 H new ATOM 142 N GLY A 10 -2.139 6.333 4.009 1.00 0.00 N ATOM 143 CA GLY A 10 -2.671 7.403 3.155 1.00 0.00 C ATOM 144 C GLY A 10 -4.188 7.314 2.997 1.00 0.00 C ATOM 145 O GLY A 10 -4.895 8.312 3.132 1.00 0.00 O ATOM 0 H GLY A 10 -2.479 6.338 4.971 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.408 8.371 3.582 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.201 7.349 2.173 1.00 0.00 H new ATOM 149 N CYS A 11 -4.693 6.125 2.684 1.00 0.00 N ATOM 150 CA CYS A 11 -6.128 5.972 2.407 1.00 0.00 C ATOM 151 C CYS A 11 -6.983 6.269 3.655 1.00 0.00 C ATOM 152 O CYS A 11 -6.525 6.046 4.777 1.00 0.00 O ATOM 153 CB CYS A 11 -6.342 4.534 1.926 1.00 0.00 C ATOM 154 SG CYS A 11 -7.981 4.346 1.210 1.00 0.00 S ATOM 0 H CYS A 11 -4.148 5.266 2.615 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.442 6.687 1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.584 4.275 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.222 3.843 2.761 1.00 0.00 H new ATOM 159 N PRO A 12 -8.220 6.765 3.516 1.00 0.00 N ATOM 160 CA PRO A 12 -9.028 7.175 4.674 1.00 0.00 C ATOM 161 C PRO A 12 -9.290 6.085 5.722 1.00 0.00 C ATOM 162 O PRO A 12 -8.931 4.918 5.562 1.00 0.00 O ATOM 163 CB PRO A 12 -10.324 7.635 3.999 1.00 0.00 C ATOM 164 CG PRO A 12 -9.875 8.151 2.636 1.00 0.00 C ATOM 165 CD PRO A 12 -8.772 7.180 2.223 1.00 0.00 C ATOM 0 HA PRO A 12 -8.516 7.930 5.271 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.034 6.814 3.900 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.818 8.416 4.577 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.696 8.152 1.919 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.504 9.174 2.698 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.165 6.334 1.659 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.021 7.661 1.596 1.00 0.00 H new ATOM 173 N THR A 13 -9.921 6.493 6.818 1.00 0.00 N ATOM 174 CA THR A 13 -10.124 5.582 7.956 1.00 0.00 C ATOM 175 C THR A 13 -11.006 4.373 7.603 1.00 0.00 C ATOM 176 O THR A 13 -11.648 4.318 6.553 1.00 0.00 O ATOM 177 CB THR A 13 -10.688 6.397 9.135 1.00 0.00 C ATOM 178 OG1 THR A 13 -10.736 5.584 10.299 1.00 0.00 O ATOM 179 CG2 THR A 13 -12.091 6.949 8.871 1.00 0.00 C ATOM 0 H THR A 13 -10.298 7.432 6.949 1.00 0.00 H new ATOM 0 HA THR A 13 -9.165 5.149 8.240 1.00 0.00 H new ATOM 0 HB THR A 13 -10.018 7.246 9.271 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.094 6.105 11.048 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.430 7.513 9.740 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.066 7.604 8.000 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.778 6.123 8.684 1.00 0.00 H new ATOM 187 N LEU A 14 -11.013 3.386 8.495 1.00 0.00 N ATOM 188 CA LEU A 14 -11.696 2.111 8.217 1.00 0.00 C ATOM 189 C LEU A 14 -13.159 2.285 7.786 1.00 0.00 C ATOM 190 O LEU A 14 -13.565 1.785 6.737 1.00 0.00 O ATOM 191 CB LEU A 14 -11.618 1.204 9.456 1.00 0.00 C ATOM 192 CG LEU A 14 -10.190 0.945 9.961 1.00 0.00 C ATOM 193 CD1 LEU A 14 -10.247 0.096 11.230 1.00 0.00 C ATOM 194 CD2 LEU A 14 -9.340 0.220 8.917 1.00 0.00 C ATOM 0 H LEU A 14 -10.561 3.436 9.408 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.178 1.652 7.375 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.199 1.656 10.260 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.087 0.248 9.222 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.729 1.912 10.164 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.235 -0.089 11.590 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.814 0.625 11.996 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.733 -0.854 11.010 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.338 0.056 9.314 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.797 -0.740 8.679 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.278 0.827 8.013 1.00 0.00 H new ATOM 206 N TYR A 15 -13.954 2.996 8.579 1.00 0.00 N ATOM 207 CA TYR A 15 -15.352 3.234 8.197 1.00 0.00 C ATOM 208 C TYR A 15 -15.464 4.614 7.545 1.00 0.00 C ATOM 209 O TYR A 15 -15.681 5.630 8.207 1.00 0.00 O ATOM 210 CB TYR A 15 -16.259 3.119 9.430 1.00 0.00 C ATOM 211 CG TYR A 15 -16.324 1.694 9.954 1.00 0.00 C ATOM 212 CD1 TYR A 15 -17.163 0.799 9.374 1.00 0.00 C ATOM 213 CD2 TYR A 15 -15.541 1.308 10.992 1.00 0.00 C ATOM 214 CE1 TYR A 15 -17.214 -0.477 9.828 1.00 0.00 C ATOM 215 CE2 TYR A 15 -15.591 0.032 11.444 1.00 0.00 C ATOM 216 CZ TYR A 15 -16.428 -0.861 10.862 1.00 0.00 C ATOM 217 OH TYR A 15 -16.477 -2.152 11.315 1.00 0.00 O ATOM 0 H TYR A 15 -13.671 3.410 9.467 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.677 2.483 7.477 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.889 3.778 10.215 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -17.263 3.458 9.175 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.791 1.104 8.550 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -14.876 2.019 11.459 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -17.882 -1.188 9.365 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.964 -0.274 12.268 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.850 -2.261 12.060 1.00 0.00 H new ATOM 227 N SER A 16 -15.307 4.644 6.227 1.00 0.00 N ATOM 228 CA SER A 16 -15.410 5.911 5.492 1.00 0.00 C ATOM 229 C SER A 16 -15.969 5.657 4.087 1.00 0.00 C ATOM 230 O SER A 16 -16.215 4.521 3.679 1.00 0.00 O ATOM 231 CB SER A 16 -14.032 6.582 5.435 1.00 0.00 C ATOM 232 OG SER A 16 -13.096 5.752 4.760 1.00 0.00 O ATOM 0 H SER A 16 -15.112 3.826 5.649 1.00 0.00 H new ATOM 0 HA SER A 16 -16.097 6.583 6.007 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.110 7.541 4.923 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.680 6.788 6.446 1.00 0.00 H new ATOM 0 HG SER A 16 -12.579 5.241 5.417 1.00 0.00 H new ATOM 238 N GLU A 17 -16.185 6.728 3.330 1.00 0.00 N ATOM 239 CA GLU A 17 -16.760 6.576 1.984 1.00 0.00 C ATOM 240 C GLU A 17 -15.798 5.880 1.012 1.00 0.00 C ATOM 241 O GLU A 17 -16.205 4.980 0.277 1.00 0.00 O ATOM 242 CB GLU A 17 -17.170 7.950 1.434 1.00 0.00 C ATOM 243 CG GLU A 17 -18.266 8.635 2.260 1.00 0.00 C ATOM 244 CD GLU A 17 -19.582 7.866 2.229 1.00 0.00 C ATOM 245 OE1 GLU A 17 -20.409 7.976 1.325 1.00 0.00 O ATOM 246 OE2 GLU A 17 -19.726 7.050 3.320 1.00 0.00 O ATOM 0 H GLU A 17 -15.980 7.688 3.608 1.00 0.00 H new ATOM 0 HA GLU A 17 -17.639 5.938 2.074 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -16.293 8.596 1.401 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -17.518 7.833 0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -17.931 8.735 3.292 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -18.428 9.643 1.879 1.00 0.00 H new ATOM 254 N ALA A 18 -14.526 6.272 0.994 1.00 0.00 N ATOM 255 CA ALA A 18 -13.571 5.612 0.093 1.00 0.00 C ATOM 256 C ALA A 18 -13.271 4.183 0.564 1.00 0.00 C ATOM 257 O ALA A 18 -13.636 3.228 -0.120 1.00 0.00 O ATOM 258 CB ALA A 18 -12.297 6.455 0.013 1.00 0.00 C ATOM 0 H ALA A 18 -14.137 7.018 1.571 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.006 5.533 -0.903 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.583 5.972 -0.654 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -12.540 7.446 -0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -11.860 6.549 1.007 1.00 0.00 H new ATOM 264 N ASN A 19 -12.700 4.043 1.762 1.00 0.00 N ATOM 265 CA ASN A 19 -12.232 2.725 2.237 1.00 0.00 C ATOM 266 C ASN A 19 -13.157 1.536 1.917 1.00 0.00 C ATOM 267 O ASN A 19 -12.701 0.505 1.426 1.00 0.00 O ATOM 268 CB ASN A 19 -12.045 2.842 3.756 1.00 0.00 C ATOM 269 CG ASN A 19 -11.304 1.644 4.348 1.00 0.00 C ATOM 270 OD1 ASN A 19 -11.758 0.503 4.282 1.00 0.00 O ATOM 271 ND2 ASN A 19 -10.149 1.886 4.941 1.00 0.00 N ATOM 0 H ASN A 19 -12.549 4.809 2.418 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.309 2.497 1.703 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.493 3.754 3.982 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.021 2.934 4.233 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.617 1.120 5.354 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.789 2.839 4.986 1.00 0.00 H new ATOM 278 N LEU A 20 -14.451 1.667 2.201 1.00 0.00 N ATOM 279 CA LEU A 20 -15.400 0.568 1.940 1.00 0.00 C ATOM 280 C LEU A 20 -15.389 0.089 0.480 1.00 0.00 C ATOM 281 O LEU A 20 -15.362 -1.115 0.221 1.00 0.00 O ATOM 282 CB LEU A 20 -16.811 1.032 2.337 1.00 0.00 C ATOM 283 CG LEU A 20 -17.178 0.718 3.795 1.00 0.00 C ATOM 284 CD1 LEU A 20 -16.187 1.309 4.799 1.00 0.00 C ATOM 285 CD2 LEU A 20 -18.576 1.265 4.089 1.00 0.00 C ATOM 0 H LEU A 20 -14.869 2.505 2.605 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.089 -0.288 2.539 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.889 2.107 2.176 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.538 0.557 1.678 1.00 0.00 H new ATOM 0 HG LEU A 20 -17.147 -0.365 3.910 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.499 1.054 5.812 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -15.193 0.902 4.612 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -16.161 2.393 4.690 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -18.843 1.045 5.123 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -18.585 2.344 3.933 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -19.298 0.796 3.421 1.00 0.00 H new ATOM 297 N ALA A 21 -15.405 1.009 -0.478 1.00 0.00 N ATOM 298 CA ALA A 21 -15.352 0.608 -1.891 1.00 0.00 C ATOM 299 C ALA A 21 -14.000 -0.006 -2.281 1.00 0.00 C ATOM 300 O ALA A 21 -13.952 -1.049 -2.933 1.00 0.00 O ATOM 301 CB ALA A 21 -15.656 1.834 -2.755 1.00 0.00 C ATOM 0 H ALA A 21 -15.453 2.015 -0.316 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.098 -0.170 -2.056 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.621 1.555 -3.808 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.649 2.213 -2.513 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.915 2.609 -2.560 1.00 0.00 H new ATOM 307 N VAL A 22 -12.896 0.625 -1.889 1.00 0.00 N ATOM 308 CA VAL A 22 -11.567 0.096 -2.248 1.00 0.00 C ATOM 309 C VAL A 22 -11.238 -1.228 -1.537 1.00 0.00 C ATOM 310 O VAL A 22 -10.606 -2.111 -2.117 1.00 0.00 O ATOM 311 CB VAL A 22 -10.473 1.157 -2.011 1.00 0.00 C ATOM 312 CG1 VAL A 22 -10.702 2.368 -2.922 1.00 0.00 C ATOM 313 CG2 VAL A 22 -10.387 1.631 -0.558 1.00 0.00 C ATOM 0 H VAL A 22 -12.884 1.482 -1.336 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.594 -0.135 -3.313 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.526 0.671 -2.248 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.923 3.109 -2.745 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.670 2.050 -3.964 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.676 2.807 -2.706 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.597 2.376 -0.465 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.339 2.072 -0.262 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.164 0.783 0.089 1.00 0.00 H new ATOM 323 N SER A 23 -11.679 -1.386 -0.294 1.00 0.00 N ATOM 324 CA SER A 23 -11.464 -2.650 0.426 1.00 0.00 C ATOM 325 C SER A 23 -12.306 -3.802 -0.141 1.00 0.00 C ATOM 326 O SER A 23 -11.865 -4.950 -0.148 1.00 0.00 O ATOM 327 CB SER A 23 -11.793 -2.436 1.906 1.00 0.00 C ATOM 328 OG SER A 23 -10.964 -1.414 2.445 1.00 0.00 O ATOM 0 H SER A 23 -12.180 -0.672 0.235 1.00 0.00 H new ATOM 0 HA SER A 23 -10.419 -2.936 0.302 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.842 -2.162 2.018 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.646 -3.364 2.458 1.00 0.00 H new ATOM 0 HG SER A 23 -10.054 -1.512 2.094 1.00 0.00 H new ATOM 334 N LYS A 24 -13.509 -3.513 -0.633 1.00 0.00 N ATOM 335 CA LYS A 24 -14.326 -4.556 -1.274 1.00 0.00 C ATOM 336 C LYS A 24 -13.682 -5.088 -2.567 1.00 0.00 C ATOM 337 O LYS A 24 -13.726 -6.288 -2.837 1.00 0.00 O ATOM 338 CB LYS A 24 -15.719 -3.972 -1.540 1.00 0.00 C ATOM 339 CG LYS A 24 -16.709 -5.031 -2.039 1.00 0.00 C ATOM 340 CD LYS A 24 -18.099 -4.443 -2.312 1.00 0.00 C ATOM 341 CE LYS A 24 -18.804 -3.923 -1.054 1.00 0.00 C ATOM 342 NZ LYS A 24 -19.064 -5.017 -0.104 1.00 0.00 N ATOM 0 H LYS A 24 -13.938 -2.588 -0.605 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.401 -5.415 -0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.103 -3.522 -0.624 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.641 -3.174 -2.279 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -16.323 -5.485 -2.952 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.792 -5.826 -1.298 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -18.005 -3.627 -3.029 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.722 -5.206 -2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.188 -3.161 -0.577 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -19.744 -3.446 -1.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -19.700 -4.681 0.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.509 -5.813 -0.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -18.167 -5.331 0.318 1.00 0.00 H new ATOM 353 N GLU A 25 -13.067 -4.211 -3.357 1.00 0.00 N ATOM 354 CA GLU A 25 -12.331 -4.660 -4.552 1.00 0.00 C ATOM 355 C GLU A 25 -11.172 -5.604 -4.198 1.00 0.00 C ATOM 356 O GLU A 25 -10.977 -6.635 -4.841 1.00 0.00 O ATOM 357 CB GLU A 25 -11.775 -3.435 -5.292 1.00 0.00 C ATOM 358 CG GLU A 25 -12.872 -2.535 -5.870 1.00 0.00 C ATOM 359 CD GLU A 25 -12.275 -1.271 -6.473 1.00 0.00 C ATOM 360 OE1 GLU A 25 -12.384 -0.159 -5.960 1.00 0.00 O ATOM 361 OE2 GLU A 25 -11.602 -1.524 -7.639 1.00 0.00 O ATOM 0 H GLU A 25 -13.058 -3.203 -3.202 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.028 -5.211 -5.184 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -11.159 -2.853 -4.607 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.125 -3.770 -6.100 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -13.430 -3.078 -6.633 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -13.581 -2.269 -5.086 1.00 0.00 H new ATOM 369 N CYS A 26 -10.398 -5.259 -3.174 1.00 0.00 N ATOM 370 CA CYS A 26 -9.279 -6.119 -2.764 1.00 0.00 C ATOM 371 C CYS A 26 -9.733 -7.408 -2.060 1.00 0.00 C ATOM 372 O CYS A 26 -9.087 -8.449 -2.182 1.00 0.00 O ATOM 373 CB CYS A 26 -8.382 -5.294 -1.840 1.00 0.00 C ATOM 374 SG CYS A 26 -7.875 -3.780 -2.675 1.00 0.00 S ATOM 0 H CYS A 26 -10.515 -4.411 -2.620 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.744 -6.445 -3.656 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.916 -5.052 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.505 -5.875 -1.556 1.00 0.00 H new ATOM 379 N ARG A 27 -10.836 -7.354 -1.318 1.00 0.00 N ATOM 380 CA ARG A 27 -11.312 -8.542 -0.592 1.00 0.00 C ATOM 381 C ARG A 27 -11.849 -9.641 -1.520 1.00 0.00 C ATOM 382 O ARG A 27 -11.649 -10.826 -1.248 1.00 0.00 O ATOM 383 CB ARG A 27 -12.383 -8.085 0.411 1.00 0.00 C ATOM 384 CG ARG A 27 -12.973 -9.222 1.256 1.00 0.00 C ATOM 385 CD ARG A 27 -11.918 -9.926 2.115 1.00 0.00 C ATOM 386 NE ARG A 27 -12.541 -10.970 2.939 1.00 0.00 N ATOM 387 CZ ARG A 27 -12.767 -12.189 2.456 1.00 0.00 C ATOM 388 NH1 ARG A 27 -12.453 -12.517 1.215 1.00 0.00 N ATOM 389 NH2 ARG A 27 -13.321 -13.094 3.237 1.00 0.00 N ATOM 0 H ARG A 27 -11.412 -6.520 -1.200 1.00 0.00 H new ATOM 0 HA ARG A 27 -10.468 -8.996 -0.072 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -11.948 -7.340 1.077 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -13.190 -7.594 -0.133 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -13.754 -8.822 1.902 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -13.446 -9.951 0.598 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.154 -10.367 1.475 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.417 -9.199 2.755 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.806 -10.756 3.901 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -12.025 -11.827 0.598 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.639 -13.460 0.874 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.570 -12.856 4.197 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.501 -14.033 2.882 1.00 0.00 H new ATOM 402 N ASP A 28 -12.536 -9.283 -2.603 1.00 0.00 N ATOM 403 CA ASP A 28 -13.100 -10.314 -3.489 1.00 0.00 C ATOM 404 C ASP A 28 -12.032 -11.192 -4.166 1.00 0.00 C ATOM 405 O ASP A 28 -12.263 -12.379 -4.398 1.00 0.00 O ATOM 406 CB ASP A 28 -14.057 -9.676 -4.507 1.00 0.00 C ATOM 407 CG ASP A 28 -13.392 -8.747 -5.516 1.00 0.00 C ATOM 408 OD1 ASP A 28 -12.668 -9.140 -6.429 1.00 0.00 O ATOM 409 OD2 ASP A 28 -13.716 -7.436 -5.294 1.00 0.00 O ATOM 0 H ASP A 28 -12.715 -8.320 -2.887 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.670 -10.999 -2.861 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.570 -10.470 -5.049 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.819 -9.115 -3.966 1.00 0.00 H new ATOM 415 N GLN A 29 -10.863 -10.635 -4.472 1.00 0.00 N ATOM 416 CA GLN A 29 -9.786 -11.451 -5.045 1.00 0.00 C ATOM 417 C GLN A 29 -8.445 -10.974 -4.482 1.00 0.00 C ATOM 418 O GLN A 29 -7.710 -10.210 -5.109 1.00 0.00 O ATOM 419 CB GLN A 29 -9.843 -11.342 -6.573 1.00 0.00 C ATOM 420 CG GLN A 29 -8.848 -12.287 -7.255 1.00 0.00 C ATOM 421 CD GLN A 29 -8.938 -12.188 -8.773 1.00 0.00 C ATOM 422 OE1 GLN A 29 -9.697 -12.903 -9.424 1.00 0.00 O ATOM 423 NE2 GLN A 29 -8.161 -11.297 -9.359 1.00 0.00 N ATOM 0 H GLN A 29 -10.636 -9.649 -4.339 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.904 -12.501 -4.778 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.852 -11.571 -6.915 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.630 -10.315 -6.871 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.835 -12.046 -6.933 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.046 -13.313 -6.943 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -7.539 -10.715 -8.798 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.182 -11.190 -10.373 1.00 0.00 H new ATOM 432 N GLY A 30 -8.118 -11.442 -3.284 1.00 0.00 N ATOM 433 CA GLY A 30 -6.826 -11.083 -2.687 1.00 0.00 C ATOM 434 C GLY A 30 -6.773 -11.326 -1.178 1.00 0.00 C ATOM 435 O GLY A 30 -6.132 -10.570 -0.448 1.00 0.00 O ATOM 0 H GLY A 30 -8.705 -12.053 -2.716 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.037 -11.660 -3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.620 -10.031 -2.887 1.00 0.00 H new ATOM 439 N LYS A 31 -7.416 -12.387 -0.698 1.00 0.00 N ATOM 440 CA LYS A 31 -7.399 -12.674 0.743 1.00 0.00 C ATOM 441 C LYS A 31 -6.121 -13.438 1.108 1.00 0.00 C ATOM 442 O LYS A 31 -6.044 -14.662 1.003 1.00 0.00 O ATOM 443 CB LYS A 31 -8.668 -13.461 1.100 1.00 0.00 C ATOM 444 CG LYS A 31 -8.794 -13.779 2.595 1.00 0.00 C ATOM 445 CD LYS A 31 -8.880 -12.518 3.462 1.00 0.00 C ATOM 446 CE LYS A 31 -9.061 -12.855 4.944 1.00 0.00 C ATOM 447 NZ LYS A 31 -10.382 -13.458 5.188 1.00 0.00 N ATOM 0 H LYS A 31 -7.944 -13.050 -1.265 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.394 -11.750 1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.541 -12.889 0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.677 -14.394 0.537 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.682 -14.389 2.759 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.936 -14.374 2.910 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.974 -11.926 3.332 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.714 -11.902 3.125 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.278 -13.543 5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.953 -11.950 5.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -10.565 -13.491 6.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.116 -12.886 4.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.400 -14.424 4.802 1.00 0.00 H new ATOM 458 N LEU A 32 -5.110 -12.690 1.534 1.00 0.00 N ATOM 459 CA LEU A 32 -3.815 -13.300 1.877 1.00 0.00 C ATOM 460 C LEU A 32 -3.253 -12.698 3.173 1.00 0.00 C ATOM 461 O LEU A 32 -2.733 -13.418 4.025 1.00 0.00 O ATOM 462 CB LEU A 32 -2.807 -13.073 0.737 1.00 0.00 C ATOM 463 CG LEU A 32 -3.171 -13.779 -0.577 1.00 0.00 C ATOM 464 CD1 LEU A 32 -2.214 -13.325 -1.680 1.00 0.00 C ATOM 465 CD2 LEU A 32 -3.085 -15.300 -0.433 1.00 0.00 C ATOM 0 H LEU A 32 -5.151 -11.678 1.651 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.973 -14.369 2.023 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.723 -12.003 0.550 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.825 -13.418 1.062 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.197 -13.514 -0.832 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.471 -13.825 -2.614 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.296 -12.246 -1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.191 -13.579 -1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.349 -15.771 -1.380 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.069 -15.583 -0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.776 -15.632 0.342 1.00 0.00 H new ATOM 477 N GLY A 33 -3.319 -11.377 3.310 1.00 0.00 N ATOM 478 CA GLY A 33 -2.671 -10.706 4.446 1.00 0.00 C ATOM 479 C GLY A 33 -1.384 -9.999 4.018 1.00 0.00 C ATOM 480 O GLY A 33 -0.352 -10.096 4.682 1.00 0.00 O ATOM 0 H GLY A 33 -3.804 -10.754 2.664 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.358 -9.981 4.882 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.445 -11.438 5.222 1.00 0.00 H new ATOM 484 N ASP A 34 -1.447 -9.288 2.897 1.00 0.00 N ATOM 485 CA ASP A 34 -0.254 -8.629 2.343 1.00 0.00 C ATOM 486 C ASP A 34 -0.678 -7.705 1.192 1.00 0.00 C ATOM 487 O ASP A 34 -0.251 -6.554 1.111 1.00 0.00 O ATOM 488 CB ASP A 34 0.759 -9.679 1.857 1.00 0.00 C ATOM 489 CG ASP A 34 2.049 -9.046 1.350 1.00 0.00 C ATOM 490 OD1 ASP A 34 2.335 -8.950 0.158 1.00 0.00 O ATOM 491 OD2 ASP A 34 2.841 -8.604 2.376 1.00 0.00 O ATOM 0 H ASP A 34 -2.299 -9.150 2.354 1.00 0.00 H new ATOM 0 HA ASP A 34 0.228 -8.034 3.118 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.989 -10.364 2.673 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.310 -10.272 1.060 1.00 0.00 H new ATOM 497 N ASP A 35 -1.524 -8.212 0.296 1.00 0.00 N ATOM 498 CA ASP A 35 -1.985 -7.414 -0.849 1.00 0.00 C ATOM 499 C ASP A 35 -2.786 -6.163 -0.454 1.00 0.00 C ATOM 500 O ASP A 35 -2.782 -5.172 -1.182 1.00 0.00 O ATOM 501 CB ASP A 35 -2.842 -8.339 -1.725 1.00 0.00 C ATOM 502 CG ASP A 35 -3.272 -7.704 -3.044 1.00 0.00 C ATOM 503 OD1 ASP A 35 -4.443 -7.654 -3.415 1.00 0.00 O ATOM 504 OD2 ASP A 35 -2.211 -7.209 -3.755 1.00 0.00 O ATOM 0 H ASP A 35 -1.902 -9.158 0.335 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.111 -7.036 -1.380 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.281 -9.249 -1.935 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.730 -8.634 -1.167 1.00 0.00 H new ATOM 510 N PHE A 36 -3.492 -6.198 0.671 1.00 0.00 N ATOM 511 CA PHE A 36 -4.412 -5.102 1.021 1.00 0.00 C ATOM 512 C PHE A 36 -3.750 -3.723 1.156 1.00 0.00 C ATOM 513 O PHE A 36 -4.366 -2.707 0.833 1.00 0.00 O ATOM 514 CB PHE A 36 -5.141 -5.469 2.320 1.00 0.00 C ATOM 515 CG PHE A 36 -6.027 -6.685 2.127 1.00 0.00 C ATOM 516 CD1 PHE A 36 -7.205 -6.559 1.466 1.00 0.00 C ATOM 517 CD2 PHE A 36 -5.626 -7.905 2.566 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.972 -7.650 1.233 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.394 -8.995 2.331 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.562 -8.868 1.658 1.00 0.00 C ATOM 0 H PHE A 36 -3.453 -6.957 1.352 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.106 -5.000 0.187 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.412 -5.668 3.106 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.745 -4.625 2.652 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.531 -5.587 1.125 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.694 -8.006 3.103 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.911 -7.549 0.708 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.075 -9.966 2.680 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.168 -9.740 1.460 1.00 0.00 H new ATOM 530 N HIS A 37 -2.506 -3.665 1.620 1.00 0.00 N ATOM 531 CA HIS A 37 -1.816 -2.372 1.727 1.00 0.00 C ATOM 532 C HIS A 37 -1.576 -1.747 0.342 1.00 0.00 C ATOM 533 O HIS A 37 -1.985 -0.615 0.083 1.00 0.00 O ATOM 534 CB HIS A 37 -0.509 -2.602 2.499 1.00 0.00 C ATOM 535 CG HIS A 37 0.214 -1.312 2.828 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.132 -0.700 1.986 1.00 0.00 N ATOM 537 CD2 HIS A 37 0.091 -0.615 4.039 1.00 0.00 C ATOM 538 CE1 HIS A 37 1.485 0.351 2.796 1.00 0.00 C ATOM 539 NE2 HIS A 37 0.919 0.489 4.036 1.00 0.00 N ATOM 0 H HIS A 37 -1.961 -4.472 1.923 1.00 0.00 H new ATOM 0 HA HIS A 37 -2.434 -1.655 2.268 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -0.728 -3.136 3.424 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.148 -3.241 1.909 1.00 0.00 H new ATOM 0 HD1 HIS A 37 1.448 -0.954 1.050 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -0.557 -0.901 4.854 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.212 1.072 2.454 1.00 0.00 H new ATOM 547 N ARG A 38 -0.931 -2.485 -0.556 1.00 0.00 N ATOM 548 CA ARG A 38 -0.686 -1.968 -1.913 1.00 0.00 C ATOM 549 C ARG A 38 -1.957 -1.882 -2.777 1.00 0.00 C ATOM 550 O ARG A 38 -2.075 -0.999 -3.626 1.00 0.00 O ATOM 551 CB ARG A 38 0.392 -2.830 -2.589 1.00 0.00 C ATOM 552 CG ARG A 38 0.001 -4.307 -2.737 1.00 0.00 C ATOM 553 CD ARG A 38 1.140 -5.122 -3.348 1.00 0.00 C ATOM 554 NE ARG A 38 0.742 -6.532 -3.443 1.00 0.00 N ATOM 555 CZ ARG A 38 1.595 -7.452 -3.881 1.00 0.00 C ATOM 556 NH1 ARG A 38 2.826 -7.139 -4.248 1.00 0.00 N ATOM 557 NH2 ARG A 38 1.205 -8.708 -3.951 1.00 0.00 N ATOM 0 H ARG A 38 -0.572 -3.424 -0.382 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.337 -0.940 -1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.606 -2.420 -3.576 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.313 -2.764 -2.010 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.260 -4.716 -1.761 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.886 -4.390 -3.365 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.387 -4.736 -4.337 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.037 -5.027 -2.736 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.201 -6.809 -3.169 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.142 -6.170 -4.199 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.460 -7.866 -4.580 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.258 -8.964 -3.671 1.00 0.00 H new ATOM 0 HH22 ARG A 38 1.850 -9.424 -4.285 1.00 0.00 H new ATOM 570 N CYS A 39 -2.904 -2.795 -2.580 1.00 0.00 N ATOM 571 CA CYS A 39 -4.108 -2.834 -3.421 1.00 0.00 C ATOM 572 C CYS A 39 -5.025 -1.619 -3.233 1.00 0.00 C ATOM 573 O CYS A 39 -5.507 -1.052 -4.214 1.00 0.00 O ATOM 574 CB CYS A 39 -4.850 -4.132 -3.100 1.00 0.00 C ATOM 575 SG CYS A 39 -6.419 -4.206 -3.975 1.00 0.00 S ATOM 0 H CYS A 39 -2.868 -3.512 -1.856 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.803 -2.799 -4.467 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.233 -4.987 -3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.024 -4.200 -2.026 1.00 0.00 H new ATOM 580 N CYS A 40 -5.280 -1.206 -1.995 1.00 0.00 N ATOM 581 CA CYS A 40 -6.142 -0.034 -1.780 1.00 0.00 C ATOM 582 C CYS A 40 -5.526 1.271 -2.298 1.00 0.00 C ATOM 583 O CYS A 40 -6.247 2.107 -2.840 1.00 0.00 O ATOM 584 CB CYS A 40 -6.499 0.083 -0.298 1.00 0.00 C ATOM 585 SG CYS A 40 -7.823 -1.077 0.079 1.00 0.00 S ATOM 0 H CYS A 40 -4.919 -1.644 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.049 -0.191 -2.364 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.625 -0.130 0.318 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.812 1.101 -0.065 1.00 0.00 H new ATOM 590 N GLU A 41 -4.214 1.461 -2.162 1.00 0.00 N ATOM 591 CA GLU A 41 -3.583 2.695 -2.665 1.00 0.00 C ATOM 592 C GLU A 41 -3.913 2.957 -4.143 1.00 0.00 C ATOM 593 O GLU A 41 -4.443 4.018 -4.468 1.00 0.00 O ATOM 594 CB GLU A 41 -2.065 2.634 -2.446 1.00 0.00 C ATOM 595 CG GLU A 41 -1.704 2.622 -0.956 1.00 0.00 C ATOM 596 CD GLU A 41 -0.198 2.559 -0.742 1.00 0.00 C ATOM 597 OE1 GLU A 41 0.518 1.677 -1.214 1.00 0.00 O ATOM 598 OE2 GLU A 41 0.254 3.590 0.039 1.00 0.00 O ATOM 0 H GLU A 41 -3.576 0.799 -1.721 1.00 0.00 H new ATOM 0 HA GLU A 41 -3.993 3.531 -2.099 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.665 1.740 -2.924 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.594 3.491 -2.927 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.102 3.517 -0.478 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.176 1.766 -0.474 1.00 0.00 H new ATOM 606 N GLU A 42 -3.684 1.964 -5.003 1.00 0.00 N ATOM 607 CA GLU A 42 -3.907 2.114 -6.457 1.00 0.00 C ATOM 608 C GLU A 42 -5.007 3.095 -6.907 1.00 0.00 C ATOM 609 O GLU A 42 -4.783 3.919 -7.794 1.00 0.00 O ATOM 610 CB GLU A 42 -4.273 0.727 -7.015 1.00 0.00 C ATOM 611 CG GLU A 42 -3.166 -0.324 -6.856 1.00 0.00 C ATOM 612 CD GLU A 42 -1.908 0.030 -7.639 1.00 0.00 C ATOM 613 OE1 GLU A 42 -0.925 0.570 -7.134 1.00 0.00 O ATOM 614 OE2 GLU A 42 -2.007 -0.325 -8.957 1.00 0.00 O ATOM 0 H GLU A 42 -3.344 1.043 -4.726 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.978 2.538 -6.838 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.172 0.371 -6.513 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.517 0.825 -8.073 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.916 -0.427 -5.800 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -3.538 -1.292 -7.191 1.00 0.00 H new ATOM 622 N GLN A 43 -6.228 2.912 -6.403 1.00 0.00 N ATOM 623 CA GLN A 43 -7.292 3.896 -6.675 1.00 0.00 C ATOM 624 C GLN A 43 -7.515 4.884 -5.520 1.00 0.00 C ATOM 625 O GLN A 43 -7.857 6.042 -5.760 1.00 0.00 O ATOM 626 CB GLN A 43 -8.601 3.189 -7.050 1.00 0.00 C ATOM 627 CG GLN A 43 -8.479 2.383 -8.348 1.00 0.00 C ATOM 628 CD GLN A 43 -9.800 1.719 -8.717 1.00 0.00 C ATOM 629 OE1 GLN A 43 -10.101 0.600 -8.306 1.00 0.00 O ATOM 630 NE2 GLN A 43 -10.610 2.401 -9.506 1.00 0.00 N ATOM 0 H GLN A 43 -6.506 2.121 -5.822 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.953 4.491 -7.523 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.897 2.524 -6.239 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.393 3.930 -7.159 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.162 3.040 -9.158 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.707 1.622 -8.234 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.340 3.328 -9.835 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.505 2.001 -9.786 1.00 0.00 H new ATOM 639 N CYS A 44 -7.366 4.451 -4.271 1.00 0.00 N ATOM 640 CA CYS A 44 -7.660 5.337 -3.134 1.00 0.00 C ATOM 641 C CYS A 44 -6.761 6.580 -3.087 1.00 0.00 C ATOM 642 O CYS A 44 -7.249 7.704 -2.968 1.00 0.00 O ATOM 643 CB CYS A 44 -7.519 4.525 -1.845 1.00 0.00 C ATOM 644 SG CYS A 44 -8.104 5.478 -0.436 1.00 0.00 S ATOM 0 H CYS A 44 -7.051 3.515 -4.017 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.677 5.711 -3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.088 3.599 -1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.476 4.246 -1.696 1.00 0.00 H new ATOM 649 N GLY A 45 -5.448 6.390 -3.167 1.00 0.00 N ATOM 650 CA GLY A 45 -4.534 7.535 -3.139 1.00 0.00 C ATOM 651 C GLY A 45 -4.273 7.991 -1.707 1.00 0.00 C ATOM 652 O GLY A 45 -3.543 7.345 -0.954 1.00 0.00 O ATOM 0 H GLY A 45 -4.997 5.479 -3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.592 7.265 -3.616 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.958 8.358 -3.715 1.00 0.00 H new ATOM 656 N SER A 46 -4.876 9.111 -1.327 1.00 0.00 N ATOM 657 CA SER A 46 -4.726 9.595 0.050 1.00 0.00 C ATOM 658 C SER A 46 -5.973 10.390 0.453 1.00 0.00 C ATOM 659 O SER A 46 -6.800 9.909 1.228 1.00 0.00 O ATOM 660 CB SER A 46 -3.435 10.413 0.181 1.00 0.00 C ATOM 661 OG SER A 46 -3.264 10.840 1.526 1.00 0.00 O ATOM 0 H SER A 46 -5.459 9.691 -1.930 1.00 0.00 H new ATOM 0 HA SER A 46 -4.640 8.754 0.738 1.00 0.00 H new ATOM 0 HB2 SER A 46 -2.581 9.812 -0.130 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.474 11.278 -0.482 1.00 0.00 H new ATOM 0 HG SER A 46 -2.437 11.360 1.601 1.00 0.00 H new ATOM 667 N THR A 47 -6.119 11.605 -0.067 1.00 0.00 N ATOM 668 CA THR A 47 -7.296 12.421 0.264 1.00 0.00 C ATOM 669 C THR A 47 -7.759 13.150 -0.999 1.00 0.00 C ATOM 670 O THR A 47 -6.964 13.755 -1.719 1.00 0.00 O ATOM 671 CB THR A 47 -6.977 13.445 1.366 1.00 0.00 C ATOM 672 OG1 THR A 47 -5.870 14.248 0.977 1.00 0.00 O ATOM 673 CG2 THR A 47 -6.657 12.774 2.703 1.00 0.00 C ATOM 0 H THR A 47 -5.456 12.044 -0.706 1.00 0.00 H new ATOM 0 HA THR A 47 -8.083 11.766 0.637 1.00 0.00 H new ATOM 0 HB THR A 47 -7.867 14.060 1.499 1.00 0.00 H new ATOM 0 HG1 THR A 47 -5.674 14.899 1.683 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.438 13.537 3.450 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.513 12.183 3.028 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.791 12.123 2.585 1.00 0.00 H new ATOM 681 N THR A 48 -9.059 13.100 -1.264 1.00 0.00 N ATOM 682 CA THR A 48 -9.599 13.785 -2.448 1.00 0.00 C ATOM 683 C THR A 48 -10.985 14.363 -2.115 1.00 0.00 C ATOM 684 O THR A 48 -11.787 13.706 -1.450 1.00 0.00 O ATOM 685 CB THR A 48 -9.650 12.817 -3.644 1.00 0.00 C ATOM 686 OG1 THR A 48 -10.119 13.511 -4.792 1.00 0.00 O ATOM 687 CG2 THR A 48 -10.552 11.602 -3.410 1.00 0.00 C ATOM 0 H THR A 48 -9.749 12.608 -0.696 1.00 0.00 H new ATOM 0 HA THR A 48 -8.947 14.612 -2.729 1.00 0.00 H new ATOM 0 HB THR A 48 -8.635 12.446 -3.784 1.00 0.00 H new ATOM 0 HG1 THR A 48 -10.151 12.897 -5.555 1.00 0.00 H new ATOM 0 HG21 THR A 48 -10.540 10.964 -4.294 1.00 0.00 H new ATOM 0 HG22 THR A 48 -10.188 11.039 -2.551 1.00 0.00 H new ATOM 0 HG23 THR A 48 -11.571 11.937 -3.219 1.00 0.00 H new ATOM 695 N PRO A 49 -11.316 15.581 -2.559 1.00 0.00 N ATOM 696 CA PRO A 49 -12.603 16.199 -2.227 1.00 0.00 C ATOM 697 C PRO A 49 -13.732 15.630 -3.091 1.00 0.00 C ATOM 698 O PRO A 49 -13.608 15.493 -4.309 1.00 0.00 O ATOM 699 CB PRO A 49 -12.325 17.671 -2.545 1.00 0.00 C ATOM 700 CG PRO A 49 -11.268 17.640 -3.649 1.00 0.00 C ATOM 701 CD PRO A 49 -10.386 16.445 -3.289 1.00 0.00 C ATOM 0 HA PRO A 49 -12.934 16.027 -1.203 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -13.229 18.181 -2.877 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -11.963 18.204 -1.666 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -11.722 17.518 -4.632 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -10.693 18.566 -3.676 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -9.985 15.954 -4.175 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -9.535 16.738 -2.674 1.00 0.00 H new ATOM 709 N ALA A 50 -14.848 15.302 -2.453 1.00 0.00 N ATOM 710 CA ALA A 50 -15.978 14.728 -3.194 1.00 0.00 C ATOM 711 C ALA A 50 -16.809 15.839 -3.841 1.00 0.00 C ATOM 712 O ALA A 50 -17.473 16.623 -3.162 1.00 0.00 O ATOM 713 CB ALA A 50 -16.835 13.915 -2.222 1.00 0.00 C ATOM 0 H ALA A 50 -15.000 15.417 -1.451 1.00 0.00 H new ATOM 0 HA ALA A 50 -15.609 14.080 -3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -17.680 13.481 -2.757 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -16.233 13.117 -1.786 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -17.203 14.566 -1.429 1.00 0.00 H new ATOM 719 N SER A 51 -16.775 15.903 -5.167 1.00 0.00 N ATOM 720 CA SER A 51 -17.558 16.924 -5.877 1.00 0.00 C ATOM 721 C SER A 51 -18.975 16.420 -6.180 1.00 0.00 C ATOM 722 O SER A 51 -19.957 17.007 -5.726 1.00 0.00 O ATOM 723 CB SER A 51 -16.814 17.360 -7.146 1.00 0.00 C ATOM 724 OG SER A 51 -16.583 16.256 -8.012 1.00 0.00 O ATOM 0 H SER A 51 -16.231 15.281 -5.765 1.00 0.00 H new ATOM 0 HA SER A 51 -17.669 17.799 -5.236 1.00 0.00 H new ATOM 0 HB2 SER A 51 -17.395 18.120 -7.668 1.00 0.00 H new ATOM 0 HB3 SER A 51 -15.863 17.817 -6.874 1.00 0.00 H new ATOM 0 HG SER A 51 -16.109 16.562 -8.813 1.00 0.00 H new ATOM 730 N ALA A 52 -19.094 15.334 -6.938 1.00 0.00 N ATOM 731 CA ALA A 52 -20.420 14.788 -7.249 1.00 0.00 C ATOM 732 C ALA A 52 -20.805 13.723 -6.225 1.00 0.00 C ATOM 733 O ALA A 52 -21.870 13.865 -5.585 1.00 0.00 O ATOM 734 CB ALA A 52 -20.387 14.189 -8.656 1.00 0.00 C ATOM 735 OXT ALA A 52 -20.051 12.738 -6.055 1.00 0.00 O ATOM 0 H ALA A 52 -18.311 14.821 -7.342 1.00 0.00 H new ATOM 0 HA ALA A 52 -21.165 15.582 -7.208 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -21.367 13.779 -8.900 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -20.129 14.965 -9.376 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -19.642 13.395 -8.696 1.00 0.00 H new TER 741 ALA A 52