USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 10 ASN : amide:sc= -4.5! K(o=-9.5!,f=0.91) USER MOD Set 1.2: A 13 ASN : amide:sc= -4.99! K(o=-9.5!,f=-0.93) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0755 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 172:sc= -0.0107 (180deg=-0.0988) USER MOD Single : A 17 GLN : amide:sc= -2.77! C(o=-2.8!,f=-4.4!) USER MOD Single : A 18 ASN : amide:sc= -1.1! C(o=-1.1!,f=-1.2!) USER MOD Single : A 22 HIS : no HD1:sc= -1.99 X(o=-2,f=-1.7) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -1.57 USER MOD Single : A 30 HIS : no HD1:sc= -11.5! C(o=-12!,f=-14!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.638 X(o=-0.64,f=-0.28) USER MOD Single : A 40 GLN : amide:sc= -0.0313 K(o=-0.031,f=-1.3!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.350 -15.438 11.869 1.00 0.00 N ATOM 2 CA GLY A 1 0.178 -15.504 12.722 1.00 0.00 C ATOM 3 C GLY A 1 -0.057 -14.215 13.484 1.00 0.00 C ATOM 4 O GLY A 1 -0.688 -13.290 12.973 1.00 0.00 O ATOM 0 H1 GLY A 1 1.467 -16.343 11.370 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.232 -14.673 11.175 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.192 -15.251 12.450 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.698 -15.728 12.114 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.293 -16.325 13.430 1.00 0.00 H new ATOM 8 N SER A 2 0.450 -14.154 14.712 1.00 0.00 N ATOM 9 CA SER A 2 0.287 -12.971 15.548 1.00 0.00 C ATOM 10 C SER A 2 1.632 -12.300 15.809 1.00 0.00 C ATOM 11 O SER A 2 1.919 -11.874 16.927 1.00 0.00 O ATOM 12 CB SER A 2 -0.375 -13.346 16.876 1.00 0.00 C ATOM 13 OG SER A 2 -1.787 -13.348 16.759 1.00 0.00 O ATOM 0 H SER A 2 0.977 -14.910 15.149 1.00 0.00 H new ATOM 0 HA SER A 2 -0.353 -12.267 15.017 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.032 -14.331 17.192 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.072 -12.640 17.649 1.00 0.00 H new ATOM 0 HG SER A 2 -2.186 -13.592 17.620 1.00 0.00 H new ATOM 19 N SER A 3 2.453 -12.211 14.768 1.00 0.00 N ATOM 20 CA SER A 3 3.770 -11.596 14.883 1.00 0.00 C ATOM 21 C SER A 3 4.198 -10.975 13.557 1.00 0.00 C ATOM 22 O SER A 3 3.665 -11.311 12.501 1.00 0.00 O ATOM 23 CB SER A 3 4.803 -12.632 15.331 1.00 0.00 C ATOM 24 OG SER A 3 6.091 -12.053 15.442 1.00 0.00 O ATOM 0 H SER A 3 2.229 -12.557 13.835 1.00 0.00 H new ATOM 0 HA SER A 3 3.710 -10.806 15.631 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.507 -13.054 16.291 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.831 -13.455 14.616 1.00 0.00 H new ATOM 0 HG SER A 3 6.732 -12.735 15.731 1.00 0.00 H new ATOM 30 N GLY A 4 5.166 -10.066 13.622 1.00 0.00 N ATOM 31 CA GLY A 4 5.651 -9.411 12.420 1.00 0.00 C ATOM 32 C GLY A 4 6.820 -8.487 12.695 1.00 0.00 C ATOM 33 O GLY A 4 6.714 -7.273 12.526 1.00 0.00 O ATOM 0 H GLY A 4 5.623 -9.771 14.485 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.952 -10.167 11.694 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.839 -8.841 11.968 1.00 0.00 H new ATOM 37 N SER A 5 7.940 -9.063 13.121 1.00 0.00 N ATOM 38 CA SER A 5 9.133 -8.282 13.425 1.00 0.00 C ATOM 39 C SER A 5 9.423 -7.277 12.314 1.00 0.00 C ATOM 40 O SER A 5 9.029 -7.476 11.165 1.00 0.00 O ATOM 41 CB SER A 5 10.337 -9.206 13.619 1.00 0.00 C ATOM 42 OG SER A 5 11.381 -8.544 14.313 1.00 0.00 O ATOM 0 H SER A 5 8.046 -10.067 13.263 1.00 0.00 H new ATOM 0 HA SER A 5 8.952 -7.733 14.349 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.033 -10.093 14.174 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.699 -9.545 12.649 1.00 0.00 H new ATOM 0 HG SER A 5 12.138 -9.156 14.426 1.00 0.00 H new ATOM 48 N SER A 6 10.114 -6.198 12.666 1.00 0.00 N ATOM 49 CA SER A 6 10.453 -5.159 11.701 1.00 0.00 C ATOM 50 C SER A 6 11.952 -4.875 11.713 1.00 0.00 C ATOM 51 O SER A 6 12.540 -4.628 12.765 1.00 0.00 O ATOM 52 CB SER A 6 9.677 -3.877 12.005 1.00 0.00 C ATOM 53 OG SER A 6 9.971 -2.865 11.057 1.00 0.00 O ATOM 0 H SER A 6 10.450 -6.020 13.612 1.00 0.00 H new ATOM 0 HA SER A 6 10.176 -5.515 10.709 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.607 -4.086 11.999 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.927 -3.526 13.006 1.00 0.00 H new ATOM 0 HG SER A 6 9.461 -2.056 11.273 1.00 0.00 H new ATOM 59 N GLY A 7 12.565 -4.912 10.534 1.00 0.00 N ATOM 60 CA GLY A 7 13.990 -4.657 10.430 1.00 0.00 C ATOM 61 C GLY A 7 14.319 -3.178 10.464 1.00 0.00 C ATOM 62 O GLY A 7 14.220 -2.536 11.510 1.00 0.00 O ATOM 0 H GLY A 7 12.100 -5.114 9.649 1.00 0.00 H new ATOM 0 HA2 GLY A 7 14.506 -5.160 11.248 1.00 0.00 H new ATOM 0 HA3 GLY A 7 14.366 -5.088 9.502 1.00 0.00 H new ATOM 66 N LYS A 8 14.712 -2.634 9.317 1.00 0.00 N ATOM 67 CA LYS A 8 15.057 -1.221 9.218 1.00 0.00 C ATOM 68 C LYS A 8 13.847 -0.394 8.794 1.00 0.00 C ATOM 69 O LYS A 8 12.817 -0.940 8.399 1.00 0.00 O ATOM 70 CB LYS A 8 16.199 -1.023 8.218 1.00 0.00 C ATOM 71 CG LYS A 8 17.567 -1.362 8.784 1.00 0.00 C ATOM 72 CD LYS A 8 18.652 -1.247 7.725 1.00 0.00 C ATOM 73 CE LYS A 8 19.067 0.200 7.509 1.00 0.00 C ATOM 74 NZ LYS A 8 20.418 0.303 6.892 1.00 0.00 N ATOM 0 H LYS A 8 14.799 -3.151 8.442 1.00 0.00 H new ATOM 0 HA LYS A 8 15.380 -0.882 10.202 1.00 0.00 H new ATOM 0 HB2 LYS A 8 16.014 -1.643 7.340 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.201 0.014 7.882 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.795 -0.693 9.614 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.555 -2.375 9.186 1.00 0.00 H new ATOM 0 HD2 LYS A 8 19.519 -1.835 8.026 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.292 -1.668 6.786 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.337 0.696 6.869 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.063 0.725 8.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 20.664 1.305 6.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 21.119 -0.148 7.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.416 -0.176 5.969 1.00 0.00 H new ATOM 88 N LYS A 9 13.979 0.925 8.877 1.00 0.00 N ATOM 89 CA LYS A 9 12.899 1.828 8.500 1.00 0.00 C ATOM 90 C LYS A 9 12.333 1.458 7.133 1.00 0.00 C ATOM 91 O LYS A 9 13.079 1.149 6.205 1.00 0.00 O ATOM 92 CB LYS A 9 13.398 3.275 8.483 1.00 0.00 C ATOM 93 CG LYS A 9 13.504 3.898 9.864 1.00 0.00 C ATOM 94 CD LYS A 9 14.729 3.398 10.610 1.00 0.00 C ATOM 95 CE LYS A 9 14.898 4.106 11.945 1.00 0.00 C ATOM 96 NZ LYS A 9 13.755 3.840 12.862 1.00 0.00 N ATOM 0 H LYS A 9 14.825 1.393 9.203 1.00 0.00 H new ATOM 0 HA LYS A 9 12.105 1.733 9.240 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.376 3.308 8.003 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.723 3.876 7.873 1.00 0.00 H new ATOM 0 HG2 LYS A 9 13.551 4.983 9.772 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.607 3.666 10.439 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.642 2.324 10.775 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.618 3.556 9.999 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.825 3.778 12.415 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.988 5.179 11.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.969 4.225 13.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.897 4.294 12.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.600 2.814 12.935 1.00 0.00 H new ATOM 110 N ASN A 10 11.009 1.495 7.016 1.00 0.00 N ATOM 111 CA ASN A 10 10.344 1.164 5.761 1.00 0.00 C ATOM 112 C ASN A 10 9.698 2.401 5.145 1.00 0.00 C ATOM 113 O ASN A 10 9.404 3.383 5.828 1.00 0.00 O ATOM 114 CB ASN A 10 9.286 0.083 5.990 1.00 0.00 C ATOM 115 CG ASN A 10 8.685 0.147 7.382 1.00 0.00 C ATOM 116 OD1 ASN A 10 9.271 -0.346 8.346 1.00 0.00 O ATOM 117 ND2 ASN A 10 7.511 0.757 7.491 1.00 0.00 N ATOM 0 H ASN A 10 10.376 1.751 7.774 1.00 0.00 H new ATOM 0 HA ASN A 10 11.096 0.786 5.069 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.493 0.192 5.250 1.00 0.00 H new ATOM 0 HB3 ASN A 10 9.734 -0.899 5.835 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.058 0.832 8.402 1.00 0.00 H new ATOM 0 HD22 ASN A 10 7.062 1.151 6.664 1.00 0.00 H new ATOM 124 N PRO A 11 9.469 2.355 3.825 1.00 0.00 N ATOM 125 CA PRO A 11 8.854 3.463 3.088 1.00 0.00 C ATOM 126 C PRO A 11 7.381 3.643 3.435 1.00 0.00 C ATOM 127 O PRO A 11 6.831 4.738 3.308 1.00 0.00 O ATOM 128 CB PRO A 11 9.011 3.045 1.623 1.00 0.00 C ATOM 129 CG PRO A 11 9.098 1.559 1.660 1.00 0.00 C ATOM 130 CD PRO A 11 9.793 1.216 2.949 1.00 0.00 C ATOM 0 HA PRO A 11 9.321 4.419 3.325 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.163 3.377 1.024 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.906 3.483 1.180 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.106 1.109 1.620 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.655 1.179 0.803 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.431 0.275 3.363 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.869 1.110 2.810 1.00 0.00 H new ATOM 138 N CYS A 12 6.745 2.562 3.875 1.00 0.00 N ATOM 139 CA CYS A 12 5.334 2.600 4.241 1.00 0.00 C ATOM 140 C CYS A 12 5.058 3.732 5.226 1.00 0.00 C ATOM 141 O CYS A 12 3.983 4.329 5.215 1.00 0.00 O ATOM 142 CB CYS A 12 4.908 1.263 4.850 1.00 0.00 C ATOM 143 SG CYS A 12 4.347 0.033 3.629 1.00 0.00 S ATOM 0 H CYS A 12 7.185 1.649 3.987 1.00 0.00 H new ATOM 0 HA CYS A 12 4.754 2.781 3.336 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.746 0.847 5.409 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.105 1.441 5.565 1.00 0.00 H new ATOM 148 N ASN A 13 6.038 4.021 6.076 1.00 0.00 N ATOM 149 CA ASN A 13 5.901 5.081 7.069 1.00 0.00 C ATOM 150 C ASN A 13 6.845 6.239 6.761 1.00 0.00 C ATOM 151 O ASN A 13 7.122 7.073 7.622 1.00 0.00 O ATOM 152 CB ASN A 13 6.185 4.536 8.470 1.00 0.00 C ATOM 153 CG ASN A 13 7.669 4.378 8.739 1.00 0.00 C ATOM 154 OD1 ASN A 13 8.302 5.257 9.325 1.00 0.00 O ATOM 155 ND2 ASN A 13 8.232 3.254 8.311 1.00 0.00 N ATOM 0 H ASN A 13 6.935 3.536 6.097 1.00 0.00 H new ATOM 0 HA ASN A 13 4.876 5.450 7.031 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.753 5.207 9.212 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.692 3.571 8.588 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.227 3.092 8.463 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.669 2.553 7.830 1.00 0.00 H new ATOM 162 N ALA A 14 7.333 6.285 5.526 1.00 0.00 N ATOM 163 CA ALA A 14 8.243 7.342 5.103 1.00 0.00 C ATOM 164 C ALA A 14 7.578 8.265 4.087 1.00 0.00 C ATOM 165 O ALA A 14 7.330 9.437 4.370 1.00 0.00 O ATOM 166 CB ALA A 14 9.515 6.743 4.520 1.00 0.00 C ATOM 0 H ALA A 14 7.113 5.602 4.801 1.00 0.00 H new ATOM 0 HA ALA A 14 8.503 7.935 5.980 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.185 7.544 4.208 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.008 6.131 5.275 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.264 6.124 3.658 1.00 0.00 H new ATOM 172 N GLU A 15 7.294 7.729 2.904 1.00 0.00 N ATOM 173 CA GLU A 15 6.659 8.507 1.847 1.00 0.00 C ATOM 174 C GLU A 15 5.328 7.883 1.437 1.00 0.00 C ATOM 175 O GLU A 15 4.462 8.553 0.874 1.00 0.00 O ATOM 176 CB GLU A 15 7.583 8.608 0.632 1.00 0.00 C ATOM 177 CG GLU A 15 8.907 9.292 0.930 1.00 0.00 C ATOM 178 CD GLU A 15 8.740 10.553 1.755 1.00 0.00 C ATOM 179 OE1 GLU A 15 8.060 11.487 1.279 1.00 0.00 O ATOM 180 OE2 GLU A 15 9.288 10.607 2.876 1.00 0.00 O ATOM 0 H GLU A 15 7.493 6.760 2.654 1.00 0.00 H new ATOM 0 HA GLU A 15 6.468 9.508 2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.779 7.606 0.251 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.071 9.155 -0.159 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.558 8.598 1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.403 9.539 -0.009 1.00 0.00 H new ATOM 187 N PHE A 16 5.173 6.594 1.723 1.00 0.00 N ATOM 188 CA PHE A 16 3.949 5.878 1.382 1.00 0.00 C ATOM 189 C PHE A 16 2.995 5.834 2.573 1.00 0.00 C ATOM 190 O PHE A 16 2.085 5.007 2.622 1.00 0.00 O ATOM 191 CB PHE A 16 4.276 4.455 0.924 1.00 0.00 C ATOM 192 CG PHE A 16 5.143 4.405 -0.302 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.490 4.719 -0.227 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.611 4.042 -1.528 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.290 4.674 -1.353 1.00 0.00 C ATOM 196 CE2 PHE A 16 5.405 3.995 -2.658 1.00 0.00 C ATOM 197 CZ PHE A 16 6.747 4.310 -2.570 1.00 0.00 C ATOM 0 H PHE A 16 5.879 6.025 2.190 1.00 0.00 H new ATOM 0 HA PHE A 16 3.461 6.412 0.567 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.777 3.927 1.735 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.346 3.923 0.724 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.920 5.002 0.722 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.563 3.793 -1.602 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.338 4.923 -1.282 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.977 3.712 -3.608 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.371 4.272 -3.451 1.00 0.00 H new ATOM 207 N GLN A 17 3.212 6.730 3.530 1.00 0.00 N ATOM 208 CA GLN A 17 2.374 6.793 4.721 1.00 0.00 C ATOM 209 C GLN A 17 0.946 7.193 4.361 1.00 0.00 C ATOM 210 O GLN A 17 -0.015 6.670 4.924 1.00 0.00 O ATOM 211 CB GLN A 17 2.955 7.787 5.729 1.00 0.00 C ATOM 212 CG GLN A 17 2.394 7.629 7.132 1.00 0.00 C ATOM 213 CD GLN A 17 0.914 7.951 7.209 1.00 0.00 C ATOM 214 OE1 GLN A 17 0.423 8.836 6.508 1.00 0.00 O ATOM 215 NE2 GLN A 17 0.195 7.231 8.062 1.00 0.00 N ATOM 0 H GLN A 17 3.961 7.422 3.504 1.00 0.00 H new ATOM 0 HA GLN A 17 2.352 5.801 5.171 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.038 7.665 5.764 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.759 8.801 5.381 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.557 6.606 7.471 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.940 8.282 7.813 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.644 6.507 8.623 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -0.806 7.402 8.156 1.00 0.00 H new ATOM 224 N ASN A 18 0.817 8.123 3.421 1.00 0.00 N ATOM 225 CA ASN A 18 -0.494 8.593 2.986 1.00 0.00 C ATOM 226 C ASN A 18 -0.959 7.837 1.745 1.00 0.00 C ATOM 227 O ASN A 18 -1.725 8.362 0.936 1.00 0.00 O ATOM 228 CB ASN A 18 -0.449 10.095 2.696 1.00 0.00 C ATOM 229 CG ASN A 18 -1.788 10.633 2.230 1.00 0.00 C ATOM 230 OD1 ASN A 18 -2.829 10.329 2.813 1.00 0.00 O ATOM 231 ND2 ASN A 18 -1.767 11.438 1.174 1.00 0.00 N ATOM 0 H ASN A 18 1.603 8.566 2.946 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.205 8.406 3.790 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.140 10.627 3.596 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.304 10.293 1.934 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.637 11.831 0.815 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.881 11.663 0.722 1.00 0.00 H new ATOM 238 N PHE A 19 -0.491 6.602 1.601 1.00 0.00 N ATOM 239 CA PHE A 19 -0.859 5.774 0.459 1.00 0.00 C ATOM 240 C PHE A 19 -2.016 4.844 0.811 1.00 0.00 C ATOM 241 O PHE A 19 -3.115 4.970 0.270 1.00 0.00 O ATOM 242 CB PHE A 19 0.344 4.953 -0.011 1.00 0.00 C ATOM 243 CG PHE A 19 0.259 4.535 -1.451 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.862 3.876 -1.930 1.00 0.00 C ATOM 245 CD2 PHE A 19 1.299 4.800 -2.327 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.943 3.489 -3.254 1.00 0.00 C ATOM 247 CE2 PHE A 19 1.224 4.416 -3.652 1.00 0.00 C ATOM 248 CZ PHE A 19 0.101 3.761 -4.117 1.00 0.00 C ATOM 0 H PHE A 19 0.144 6.153 2.261 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.179 6.434 -0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.252 5.537 0.136 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.433 4.063 0.613 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.682 3.662 -1.261 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.179 5.313 -1.970 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.822 2.974 -3.614 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.043 4.628 -4.323 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.039 3.462 -5.153 1.00 0.00 H new ATOM 258 N CYS A 20 -1.761 3.909 1.721 1.00 0.00 N ATOM 259 CA CYS A 20 -2.779 2.957 2.146 1.00 0.00 C ATOM 260 C CYS A 20 -3.893 3.659 2.917 1.00 0.00 C ATOM 261 O CYS A 20 -3.878 3.702 4.148 1.00 0.00 O ATOM 262 CB CYS A 20 -2.154 1.863 3.014 1.00 0.00 C ATOM 263 SG CYS A 20 -0.446 1.430 2.549 1.00 0.00 S ATOM 0 H CYS A 20 -0.857 3.791 2.178 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.210 2.502 1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.165 2.189 4.054 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.774 0.968 2.954 1.00 0.00 H new ATOM 268 N ILE A 21 -4.857 4.208 2.186 1.00 0.00 N ATOM 269 CA ILE A 21 -5.978 4.907 2.801 1.00 0.00 C ATOM 270 C ILE A 21 -6.631 4.053 3.883 1.00 0.00 C ATOM 271 O ILE A 21 -6.698 4.451 5.047 1.00 0.00 O ATOM 272 CB ILE A 21 -7.042 5.293 1.757 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.438 6.220 0.700 1.00 0.00 C ATOM 274 CG2 ILE A 21 -8.232 5.956 2.434 1.00 0.00 C ATOM 275 CD1 ILE A 21 -7.229 6.266 -0.588 1.00 0.00 C ATOM 0 H ILE A 21 -4.884 4.182 1.167 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.575 5.815 3.251 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.390 4.386 1.262 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.368 7.228 1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.421 5.894 0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.976 6.223 1.683 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.674 5.265 3.152 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.901 6.856 2.953 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.742 6.943 -1.290 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.277 5.267 -1.021 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.239 6.622 -0.382 1.00 0.00 H new ATOM 287 N HIS A 22 -7.110 2.876 3.492 1.00 0.00 N ATOM 288 CA HIS A 22 -7.756 1.964 4.430 1.00 0.00 C ATOM 289 C HIS A 22 -7.166 0.562 4.316 1.00 0.00 C ATOM 290 O HIS A 22 -7.715 -0.299 3.630 1.00 0.00 O ATOM 291 CB HIS A 22 -9.263 1.919 4.174 1.00 0.00 C ATOM 292 CG HIS A 22 -9.930 3.255 4.287 1.00 0.00 C ATOM 293 ND1 HIS A 22 -9.691 4.130 5.326 1.00 0.00 N ATOM 294 CD2 HIS A 22 -10.831 3.865 3.483 1.00 0.00 C ATOM 295 CE1 HIS A 22 -10.418 5.220 5.157 1.00 0.00 C ATOM 296 NE2 HIS A 22 -11.119 5.085 4.045 1.00 0.00 N ATOM 0 H HIS A 22 -7.063 2.532 2.533 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.578 2.333 5.440 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.442 1.516 3.177 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.723 1.231 4.883 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.247 3.467 2.569 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.436 6.076 5.816 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.768 5.774 3.666 1.00 0.00 H new ATOM 305 N GLY A 23 -6.044 0.339 4.994 1.00 0.00 N ATOM 306 CA GLY A 23 -5.399 -0.960 4.955 1.00 0.00 C ATOM 307 C GLY A 23 -4.045 -0.955 5.637 1.00 0.00 C ATOM 308 O GLY A 23 -3.527 0.102 5.995 1.00 0.00 O ATOM 0 H GLY A 23 -5.570 1.035 5.570 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.042 -1.696 5.437 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.279 -1.272 3.917 1.00 0.00 H new ATOM 312 N GLU A 24 -3.471 -2.140 5.818 1.00 0.00 N ATOM 313 CA GLU A 24 -2.170 -2.268 6.464 1.00 0.00 C ATOM 314 C GLU A 24 -1.044 -2.195 5.438 1.00 0.00 C ATOM 315 O GLU A 24 -1.114 -2.817 4.377 1.00 0.00 O ATOM 316 CB GLU A 24 -2.087 -3.586 7.237 1.00 0.00 C ATOM 317 CG GLU A 24 -1.171 -3.524 8.448 1.00 0.00 C ATOM 318 CD GLU A 24 -0.947 -4.884 9.080 1.00 0.00 C ATOM 319 OE1 GLU A 24 -1.942 -5.524 9.480 1.00 0.00 O ATOM 320 OE2 GLU A 24 0.224 -5.309 9.175 1.00 0.00 O ATOM 0 H GLU A 24 -3.886 -3.025 5.527 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.056 -1.439 7.162 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.088 -3.870 7.563 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.736 -4.370 6.566 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.210 -3.103 8.151 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.600 -2.849 9.189 1.00 0.00 H new ATOM 327 N CYS A 25 -0.005 -1.432 5.760 1.00 0.00 N ATOM 328 CA CYS A 25 1.137 -1.276 4.868 1.00 0.00 C ATOM 329 C CYS A 25 2.281 -2.197 5.282 1.00 0.00 C ATOM 330 O CYS A 25 2.689 -2.215 6.443 1.00 0.00 O ATOM 331 CB CYS A 25 1.614 0.178 4.865 1.00 0.00 C ATOM 332 SG CYS A 25 2.390 0.703 3.303 1.00 0.00 S ATOM 0 H CYS A 25 0.069 -0.911 6.634 1.00 0.00 H new ATOM 0 HA CYS A 25 0.820 -1.550 3.862 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.764 0.828 5.073 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.327 0.317 5.677 1.00 0.00 H new ATOM 337 N LYS A 26 2.795 -2.960 4.323 1.00 0.00 N ATOM 338 CA LYS A 26 3.892 -3.883 4.586 1.00 0.00 C ATOM 339 C LYS A 26 4.919 -3.842 3.458 1.00 0.00 C ATOM 340 O LYS A 26 4.681 -4.364 2.369 1.00 0.00 O ATOM 341 CB LYS A 26 3.359 -5.308 4.752 1.00 0.00 C ATOM 342 CG LYS A 26 4.370 -6.269 5.354 1.00 0.00 C ATOM 343 CD LYS A 26 4.417 -6.152 6.868 1.00 0.00 C ATOM 344 CE LYS A 26 3.394 -7.062 7.531 1.00 0.00 C ATOM 345 NZ LYS A 26 3.558 -7.095 9.011 1.00 0.00 N ATOM 0 H LYS A 26 2.469 -2.957 3.356 1.00 0.00 H new ATOM 0 HA LYS A 26 4.380 -3.574 5.511 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.472 -5.284 5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.046 -5.686 3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.113 -7.291 5.075 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.358 -6.065 4.941 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.416 -6.407 7.223 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.229 -5.119 7.160 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.389 -6.719 7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.493 -8.071 7.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.843 -7.726 9.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.508 -7.446 9.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.438 -6.136 9.395 1.00 0.00 H new ATOM 359 N TYR A 27 6.062 -3.220 3.727 1.00 0.00 N ATOM 360 CA TYR A 27 7.124 -3.111 2.735 1.00 0.00 C ATOM 361 C TYR A 27 7.857 -4.439 2.572 1.00 0.00 C ATOM 362 O TYR A 27 8.355 -5.009 3.544 1.00 0.00 O ATOM 363 CB TYR A 27 8.114 -2.015 3.136 1.00 0.00 C ATOM 364 CG TYR A 27 9.353 -1.973 2.271 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.325 -1.388 1.011 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.552 -2.517 2.714 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.455 -1.347 0.217 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.687 -2.479 1.927 1.00 0.00 C ATOM 369 CZ TYR A 27 11.634 -1.894 0.680 1.00 0.00 C ATOM 370 OH TYR A 27 12.761 -1.855 -0.108 1.00 0.00 O ATOM 0 H TYR A 27 6.276 -2.784 4.624 1.00 0.00 H new ATOM 0 HA TYR A 27 6.669 -2.849 1.780 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.613 -1.048 3.086 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.411 -2.167 4.174 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.404 -0.958 0.646 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.598 -2.977 3.690 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.416 -0.889 -0.760 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.611 -2.906 2.287 1.00 0.00 H new ATOM 0 HH TYR A 27 13.506 -2.282 0.365 1.00 0.00 H new ATOM 380 N ILE A 28 7.919 -4.925 1.337 1.00 0.00 N ATOM 381 CA ILE A 28 8.592 -6.185 1.046 1.00 0.00 C ATOM 382 C ILE A 28 10.094 -5.980 0.882 1.00 0.00 C ATOM 383 O ILE A 28 10.534 -5.087 0.159 1.00 0.00 O ATOM 384 CB ILE A 28 8.033 -6.840 -0.231 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.518 -6.640 -0.311 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.379 -8.321 -0.262 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.762 -7.280 0.833 1.00 0.00 C ATOM 0 H ILE A 28 7.512 -4.466 0.522 1.00 0.00 H new ATOM 0 HA ILE A 28 8.407 -6.845 1.894 1.00 0.00 H new ATOM 0 HB ILE A 28 8.491 -6.362 -1.097 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.301 -5.572 -0.327 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.154 -7.053 -1.252 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.977 -8.770 -1.170 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.462 -8.442 -0.246 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.946 -8.814 0.608 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.694 -7.098 0.711 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.949 -8.354 0.837 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.098 -6.850 1.777 1.00 0.00 H new ATOM 399 N GLU A 29 10.877 -6.816 1.559 1.00 0.00 N ATOM 400 CA GLU A 29 12.331 -6.727 1.487 1.00 0.00 C ATOM 401 C GLU A 29 12.869 -7.543 0.315 1.00 0.00 C ATOM 402 O GLU A 29 13.593 -7.025 -0.536 1.00 0.00 O ATOM 403 CB GLU A 29 12.959 -7.215 2.794 1.00 0.00 C ATOM 404 CG GLU A 29 14.280 -6.542 3.123 1.00 0.00 C ATOM 405 CD GLU A 29 15.469 -7.261 2.516 1.00 0.00 C ATOM 406 OE1 GLU A 29 15.383 -8.492 2.327 1.00 0.00 O ATOM 407 OE2 GLU A 29 16.485 -6.593 2.230 1.00 0.00 O ATOM 0 H GLU A 29 10.529 -7.561 2.162 1.00 0.00 H new ATOM 0 HA GLU A 29 12.598 -5.682 1.332 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.259 -7.041 3.611 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.115 -8.292 2.732 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.259 -5.514 2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 29 14.401 -6.498 4.205 1.00 0.00 H new ATOM 414 N HIS A 30 12.509 -8.822 0.277 1.00 0.00 N ATOM 415 CA HIS A 30 12.955 -9.710 -0.790 1.00 0.00 C ATOM 416 C HIS A 30 12.700 -9.086 -2.158 1.00 0.00 C ATOM 417 O HIS A 30 13.311 -9.476 -3.154 1.00 0.00 O ATOM 418 CB HIS A 30 12.242 -11.059 -0.691 1.00 0.00 C ATOM 419 CG HIS A 30 10.921 -11.092 -1.397 1.00 0.00 C ATOM 420 ND1 HIS A 30 9.745 -10.672 -0.813 1.00 0.00 N ATOM 421 CD2 HIS A 30 10.596 -11.497 -2.647 1.00 0.00 C ATOM 422 CE1 HIS A 30 8.753 -10.819 -1.672 1.00 0.00 C ATOM 423 NE2 HIS A 30 9.242 -11.317 -2.793 1.00 0.00 N ATOM 0 H HIS A 30 11.910 -9.266 0.973 1.00 0.00 H new ATOM 0 HA HIS A 30 14.028 -9.865 -0.675 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.887 -11.833 -1.108 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.089 -11.303 0.360 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.274 -11.888 -3.391 1.00 0.00 H new ATOM 0 HE1 HIS A 30 7.717 -10.574 -1.489 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.702 -11.533 -3.631 1.00 0.00 H new ATOM 432 N LEU A 31 11.793 -8.116 -2.201 1.00 0.00 N ATOM 433 CA LEU A 31 11.456 -7.438 -3.448 1.00 0.00 C ATOM 434 C LEU A 31 11.549 -5.924 -3.287 1.00 0.00 C ATOM 435 O LEU A 31 11.176 -5.171 -4.186 1.00 0.00 O ATOM 436 CB LEU A 31 10.049 -7.830 -3.900 1.00 0.00 C ATOM 437 CG LEU A 31 9.952 -9.054 -4.812 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.500 -9.462 -5.006 1.00 0.00 C ATOM 439 CD2 LEU A 31 10.613 -8.773 -6.153 1.00 0.00 C ATOM 0 H LEU A 31 11.278 -7.781 -1.387 1.00 0.00 H new ATOM 0 HA LEU A 31 12.174 -7.748 -4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.443 -8.014 -3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.606 -6.980 -4.418 1.00 0.00 H new ATOM 0 HG LEU A 31 10.479 -9.881 -4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.451 -10.334 -5.658 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.058 -9.706 -4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.948 -8.639 -5.460 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.535 -9.655 -6.789 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.115 -7.932 -6.635 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.664 -8.531 -5.997 1.00 0.00 H new ATOM 451 N GLU A 32 12.049 -5.486 -2.136 1.00 0.00 N ATOM 452 CA GLU A 32 12.192 -4.062 -1.859 1.00 0.00 C ATOM 453 C GLU A 32 11.054 -3.268 -2.493 1.00 0.00 C ATOM 454 O GLU A 32 11.266 -2.182 -3.033 1.00 0.00 O ATOM 455 CB GLU A 32 13.537 -3.550 -2.378 1.00 0.00 C ATOM 456 CG GLU A 32 14.735 -4.223 -1.731 1.00 0.00 C ATOM 457 CD GLU A 32 16.019 -3.438 -1.921 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.577 -3.477 -3.037 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.464 -2.785 -0.954 1.00 0.00 O ATOM 0 H GLU A 32 12.362 -6.096 -1.381 1.00 0.00 H new ATOM 0 HA GLU A 32 12.152 -3.923 -0.779 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.583 -3.704 -3.456 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.598 -2.475 -2.206 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.545 -4.348 -0.665 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.858 -5.221 -2.152 1.00 0.00 H new ATOM 466 N ALA A 33 9.846 -3.817 -2.424 1.00 0.00 N ATOM 467 CA ALA A 33 8.674 -3.161 -2.989 1.00 0.00 C ATOM 468 C ALA A 33 7.613 -2.916 -1.922 1.00 0.00 C ATOM 469 O ALA A 33 7.317 -3.796 -1.113 1.00 0.00 O ATOM 470 CB ALA A 33 8.099 -3.993 -4.126 1.00 0.00 C ATOM 0 H ALA A 33 9.653 -4.716 -1.982 1.00 0.00 H new ATOM 0 HA ALA A 33 8.986 -2.194 -3.383 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.224 -3.490 -4.538 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.851 -4.111 -4.906 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.810 -4.974 -3.749 1.00 0.00 H new ATOM 476 N VAL A 34 7.043 -1.715 -1.924 1.00 0.00 N ATOM 477 CA VAL A 34 6.014 -1.355 -0.956 1.00 0.00 C ATOM 478 C VAL A 34 4.625 -1.715 -1.470 1.00 0.00 C ATOM 479 O VAL A 34 4.345 -1.608 -2.665 1.00 0.00 O ATOM 480 CB VAL A 34 6.054 0.150 -0.629 1.00 0.00 C ATOM 481 CG1 VAL A 34 5.735 0.974 -1.866 1.00 0.00 C ATOM 482 CG2 VAL A 34 5.088 0.474 0.501 1.00 0.00 C ATOM 0 H VAL A 34 7.277 -0.975 -2.586 1.00 0.00 H new ATOM 0 HA VAL A 34 6.220 -1.923 -0.049 1.00 0.00 H new ATOM 0 HB VAL A 34 7.061 0.407 -0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.768 2.034 -1.615 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.469 0.762 -2.644 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.739 0.717 -2.227 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.129 1.541 0.720 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.075 0.203 0.203 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.367 -0.090 1.391 1.00 0.00 H new ATOM 492 N THR A 35 3.756 -2.144 -0.560 1.00 0.00 N ATOM 493 CA THR A 35 2.395 -2.521 -0.921 1.00 0.00 C ATOM 494 C THR A 35 1.410 -2.145 0.180 1.00 0.00 C ATOM 495 O THR A 35 1.808 -1.827 1.301 1.00 0.00 O ATOM 496 CB THR A 35 2.286 -4.032 -1.198 1.00 0.00 C ATOM 497 OG1 THR A 35 1.002 -4.337 -1.755 1.00 0.00 O ATOM 498 CG2 THR A 35 2.493 -4.833 0.079 1.00 0.00 C ATOM 0 H THR A 35 3.971 -2.239 0.433 1.00 0.00 H new ATOM 0 HA THR A 35 2.146 -1.974 -1.830 1.00 0.00 H new ATOM 0 HB THR A 35 3.065 -4.305 -1.910 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.941 -5.299 -1.930 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.411 -5.897 -0.142 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.482 -4.621 0.485 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.734 -4.555 0.810 1.00 0.00 H new ATOM 506 N CYS A 36 0.122 -2.185 -0.145 1.00 0.00 N ATOM 507 CA CYS A 36 -0.921 -1.850 0.816 1.00 0.00 C ATOM 508 C CYS A 36 -1.969 -2.956 0.890 1.00 0.00 C ATOM 509 O CYS A 36 -2.749 -3.152 -0.042 1.00 0.00 O ATOM 510 CB CYS A 36 -1.587 -0.526 0.436 1.00 0.00 C ATOM 511 SG CYS A 36 -0.493 0.924 0.573 1.00 0.00 S ATOM 0 H CYS A 36 -0.224 -2.447 -1.068 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.457 -1.748 1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.952 -0.596 -0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.457 -0.373 1.075 1.00 0.00 H new ATOM 516 N LYS A 37 -1.981 -3.678 2.006 1.00 0.00 N ATOM 517 CA LYS A 37 -2.933 -4.765 2.205 1.00 0.00 C ATOM 518 C LYS A 37 -4.345 -4.222 2.397 1.00 0.00 C ATOM 519 O LYS A 37 -4.652 -3.609 3.421 1.00 0.00 O ATOM 520 CB LYS A 37 -2.529 -5.608 3.416 1.00 0.00 C ATOM 521 CG LYS A 37 -3.055 -7.032 3.368 1.00 0.00 C ATOM 522 CD LYS A 37 -3.148 -7.640 4.757 1.00 0.00 C ATOM 523 CE LYS A 37 -3.427 -9.134 4.695 1.00 0.00 C ATOM 524 NZ LYS A 37 -4.874 -9.420 4.491 1.00 0.00 N ATOM 0 H LYS A 37 -1.342 -3.530 2.787 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.923 -5.393 1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.441 -5.633 3.484 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.894 -5.125 4.322 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.039 -7.042 2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.400 -7.642 2.746 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.216 -7.465 5.295 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.939 -7.144 5.320 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.851 -9.578 3.883 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.090 -9.605 5.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.023 -10.449 4.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.422 -9.019 5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.190 -8.992 3.597 1.00 0.00 H new ATOM 538 N CYS A 38 -5.202 -4.452 1.409 1.00 0.00 N ATOM 539 CA CYS A 38 -6.583 -3.987 1.469 1.00 0.00 C ATOM 540 C CYS A 38 -7.479 -5.030 2.131 1.00 0.00 C ATOM 541 O CYS A 38 -7.526 -6.183 1.704 1.00 0.00 O ATOM 542 CB CYS A 38 -7.100 -3.673 0.064 1.00 0.00 C ATOM 543 SG CYS A 38 -5.867 -2.886 -1.023 1.00 0.00 S ATOM 0 H CYS A 38 -4.965 -4.958 0.556 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.608 -3.077 2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.441 -4.598 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.968 -3.018 0.145 1.00 0.00 H new ATOM 548 N GLN A 39 -8.188 -4.615 3.176 1.00 0.00 N ATOM 549 CA GLN A 39 -9.082 -5.513 3.897 1.00 0.00 C ATOM 550 C GLN A 39 -10.143 -6.089 2.965 1.00 0.00 C ATOM 551 O GLN A 39 -10.130 -5.832 1.762 1.00 0.00 O ATOM 552 CB GLN A 39 -9.752 -4.776 5.058 1.00 0.00 C ATOM 553 CG GLN A 39 -8.779 -4.332 6.139 1.00 0.00 C ATOM 554 CD GLN A 39 -7.809 -5.426 6.537 1.00 0.00 C ATOM 555 OE1 GLN A 39 -8.068 -6.195 7.464 1.00 0.00 O ATOM 556 NE2 GLN A 39 -6.683 -5.504 5.837 1.00 0.00 N ATOM 0 H GLN A 39 -8.161 -3.663 3.542 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.487 -6.336 4.293 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.274 -3.902 4.669 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.505 -5.426 5.503 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.219 -3.467 5.785 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.339 -4.012 7.017 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.508 -4.847 5.077 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.993 -6.221 6.060 1.00 0.00 H new ATOM 565 N GLN A 40 -11.060 -6.868 3.530 1.00 0.00 N ATOM 566 CA GLN A 40 -12.128 -7.480 2.748 1.00 0.00 C ATOM 567 C GLN A 40 -13.093 -6.423 2.222 1.00 0.00 C ATOM 568 O GLN A 40 -13.667 -6.575 1.145 1.00 0.00 O ATOM 569 CB GLN A 40 -12.886 -8.504 3.595 1.00 0.00 C ATOM 570 CG GLN A 40 -14.149 -9.028 2.931 1.00 0.00 C ATOM 571 CD GLN A 40 -13.858 -10.040 1.840 1.00 0.00 C ATOM 572 OE1 GLN A 40 -12.819 -10.701 1.852 1.00 0.00 O ATOM 573 NE2 GLN A 40 -14.776 -10.166 0.889 1.00 0.00 N ATOM 0 H GLN A 40 -11.085 -7.090 4.525 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.675 -7.987 1.896 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -12.225 -9.343 3.813 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -13.149 -8.049 4.550 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -14.788 -9.487 3.686 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -14.706 -8.192 2.507 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -15.622 -9.598 0.919 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -14.635 -10.831 0.129 1.00 0.00 H new ATOM 582 N GLU A 41 -13.266 -5.352 2.991 1.00 0.00 N ATOM 583 CA GLU A 41 -14.163 -4.271 2.602 1.00 0.00 C ATOM 584 C GLU A 41 -13.573 -3.461 1.451 1.00 0.00 C ATOM 585 O GLU A 41 -14.271 -3.115 0.499 1.00 0.00 O ATOM 586 CB GLU A 41 -14.440 -3.354 3.796 1.00 0.00 C ATOM 587 CG GLU A 41 -15.041 -4.075 4.990 1.00 0.00 C ATOM 588 CD GLU A 41 -16.545 -4.239 4.877 1.00 0.00 C ATOM 589 OE1 GLU A 41 -16.990 -5.103 4.094 1.00 0.00 O ATOM 590 OE2 GLU A 41 -17.275 -3.502 5.572 1.00 0.00 O ATOM 0 H GLU A 41 -12.797 -5.210 3.886 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.101 -4.714 2.268 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.508 -2.877 4.101 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.117 -2.559 3.484 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -14.579 -5.057 5.087 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -14.807 -3.521 5.899 1.00 0.00 H new ATOM 597 N TYR A 42 -12.282 -3.162 1.548 1.00 0.00 N ATOM 598 CA TYR A 42 -11.597 -2.391 0.517 1.00 0.00 C ATOM 599 C TYR A 42 -10.867 -3.311 -0.457 1.00 0.00 C ATOM 600 O TYR A 42 -10.649 -4.489 -0.172 1.00 0.00 O ATOM 601 CB TYR A 42 -10.606 -1.415 1.155 1.00 0.00 C ATOM 602 CG TYR A 42 -11.161 -0.691 2.361 1.00 0.00 C ATOM 603 CD1 TYR A 42 -12.000 0.406 2.212 1.00 0.00 C ATOM 604 CD2 TYR A 42 -10.846 -1.106 3.649 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.508 1.070 3.312 1.00 0.00 C ATOM 606 CE2 TYR A 42 -11.350 -0.448 4.754 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.181 0.639 4.581 1.00 0.00 C ATOM 608 OH TYR A 42 -12.686 1.298 5.678 1.00 0.00 O ATOM 0 H TYR A 42 -11.689 -3.442 2.330 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.347 -1.827 -0.038 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.710 -1.961 1.450 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.301 -0.681 0.409 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.259 0.745 1.220 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.196 -1.957 3.789 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.158 1.922 3.179 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.095 -0.783 5.748 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.360 0.868 6.496 1.00 0.00 H new ATOM 618 N PHE A 43 -10.490 -2.764 -1.607 1.00 0.00 N ATOM 619 CA PHE A 43 -9.784 -3.533 -2.625 1.00 0.00 C ATOM 620 C PHE A 43 -8.891 -2.629 -3.470 1.00 0.00 C ATOM 621 O PHE A 43 -8.901 -1.408 -3.314 1.00 0.00 O ATOM 622 CB PHE A 43 -10.782 -4.267 -3.523 1.00 0.00 C ATOM 623 CG PHE A 43 -11.817 -3.365 -4.131 1.00 0.00 C ATOM 624 CD1 PHE A 43 -12.962 -3.029 -3.426 1.00 0.00 C ATOM 625 CD2 PHE A 43 -11.646 -2.851 -5.406 1.00 0.00 C ATOM 626 CE1 PHE A 43 -13.917 -2.200 -3.983 1.00 0.00 C ATOM 627 CE2 PHE A 43 -12.597 -2.021 -5.969 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.734 -1.694 -5.255 1.00 0.00 C ATOM 0 H PHE A 43 -10.662 -1.790 -1.858 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.154 -4.265 -2.119 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.238 -4.772 -4.321 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.283 -5.040 -2.940 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.110 -3.420 -2.430 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.758 -3.102 -5.967 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.806 -1.948 -3.424 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -12.452 -1.629 -6.965 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.478 -1.044 -5.691 1.00 0.00 H new ATOM 638 N GLY A 44 -8.119 -3.238 -4.365 1.00 0.00 N ATOM 639 CA GLY A 44 -7.231 -2.473 -5.221 1.00 0.00 C ATOM 640 C GLY A 44 -5.854 -2.294 -4.614 1.00 0.00 C ATOM 641 O GLY A 44 -5.356 -3.177 -3.917 1.00 0.00 O ATOM 0 H GLY A 44 -8.093 -4.247 -4.512 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.138 -2.975 -6.184 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.670 -1.494 -5.413 1.00 0.00 H new ATOM 645 N GLU A 45 -5.236 -1.147 -4.880 1.00 0.00 N ATOM 646 CA GLU A 45 -3.906 -0.857 -4.357 1.00 0.00 C ATOM 647 C GLU A 45 -3.992 0.024 -3.114 1.00 0.00 C ATOM 648 O GLU A 45 -3.603 -0.388 -2.020 1.00 0.00 O ATOM 649 CB GLU A 45 -3.053 -0.169 -5.424 1.00 0.00 C ATOM 650 CG GLU A 45 -1.638 0.140 -4.966 1.00 0.00 C ATOM 651 CD GLU A 45 -0.657 0.231 -6.119 1.00 0.00 C ATOM 652 OE1 GLU A 45 -1.034 0.777 -7.177 1.00 0.00 O ATOM 653 OE2 GLU A 45 0.488 -0.243 -5.962 1.00 0.00 O ATOM 0 H GLU A 45 -5.635 -0.404 -5.454 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.438 -1.802 -4.081 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.009 -0.805 -6.308 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.540 0.759 -5.723 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.636 1.082 -4.417 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.307 -0.634 -4.273 1.00 0.00 H new ATOM 660 N ARG A 46 -4.502 1.238 -3.290 1.00 0.00 N ATOM 661 CA ARG A 46 -4.637 2.178 -2.183 1.00 0.00 C ATOM 662 C ARG A 46 -5.605 1.645 -1.131 1.00 0.00 C ATOM 663 O ARG A 46 -5.431 1.881 0.065 1.00 0.00 O ATOM 664 CB ARG A 46 -5.121 3.536 -2.696 1.00 0.00 C ATOM 665 CG ARG A 46 -4.007 4.414 -3.241 1.00 0.00 C ATOM 666 CD ARG A 46 -4.412 5.879 -3.263 1.00 0.00 C ATOM 667 NE ARG A 46 -3.263 6.767 -3.110 1.00 0.00 N ATOM 668 CZ ARG A 46 -3.310 8.076 -3.333 1.00 0.00 C ATOM 669 NH1 ARG A 46 -4.444 8.645 -3.718 1.00 0.00 N ATOM 670 NH2 ARG A 46 -2.222 8.818 -3.172 1.00 0.00 N ATOM 0 H ARG A 46 -4.829 1.594 -4.188 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.657 2.299 -1.721 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.862 3.376 -3.479 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.624 4.063 -1.885 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.113 4.292 -2.629 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.749 4.092 -4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.919 6.101 -4.202 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.127 6.070 -2.462 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.375 6.360 -2.816 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.282 8.078 -3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.478 9.650 -3.889 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.348 8.384 -2.877 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.260 9.823 -3.344 1.00 0.00 H new ATOM 684 N CYS A 47 -6.625 0.924 -1.585 1.00 0.00 N ATOM 685 CA CYS A 47 -7.622 0.357 -0.685 1.00 0.00 C ATOM 686 C CYS A 47 -8.535 1.446 -0.129 1.00 0.00 C ATOM 687 O CYS A 47 -8.883 1.437 1.051 1.00 0.00 O ATOM 688 CB CYS A 47 -6.938 -0.385 0.465 1.00 0.00 C ATOM 689 SG CYS A 47 -5.376 -1.200 -0.001 1.00 0.00 S ATOM 0 H CYS A 47 -6.783 0.719 -2.572 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.229 -0.347 -1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.741 0.320 1.272 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.624 -1.135 0.858 1.00 0.00 H new ATOM 694 N GLY A 48 -8.919 2.385 -0.990 1.00 0.00 N ATOM 695 CA GLY A 48 -9.788 3.467 -0.567 1.00 0.00 C ATOM 696 C GLY A 48 -11.231 3.245 -0.975 1.00 0.00 C ATOM 697 O GLY A 48 -12.141 3.858 -0.418 1.00 0.00 O ATOM 0 H GLY A 48 -8.644 2.415 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.732 3.571 0.517 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.432 4.404 -0.996 1.00 0.00 H new ATOM 701 N GLU A 49 -11.440 2.368 -1.952 1.00 0.00 N ATOM 702 CA GLU A 49 -12.783 2.070 -2.435 1.00 0.00 C ATOM 703 C GLU A 49 -13.353 0.840 -1.733 1.00 0.00 C ATOM 704 O GLU A 49 -12.611 0.007 -1.213 1.00 0.00 O ATOM 705 CB GLU A 49 -12.767 1.845 -3.948 1.00 0.00 C ATOM 706 CG GLU A 49 -12.787 3.132 -4.755 1.00 0.00 C ATOM 707 CD GLU A 49 -11.711 4.109 -4.322 1.00 0.00 C ATOM 708 OE1 GLU A 49 -11.926 4.819 -3.317 1.00 0.00 O ATOM 709 OE2 GLU A 49 -10.656 4.164 -4.987 1.00 0.00 O ATOM 0 H GLU A 49 -10.697 1.852 -2.424 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.421 2.925 -2.209 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -11.877 1.274 -4.213 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.629 1.238 -4.226 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.655 2.896 -5.811 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -13.764 3.605 -4.654 1.00 0.00 H new ATOM 716 N LYS A 50 -14.678 0.734 -1.722 1.00 0.00 N ATOM 717 CA LYS A 50 -15.350 -0.392 -1.085 1.00 0.00 C ATOM 718 C LYS A 50 -16.856 -0.333 -1.323 1.00 0.00 C ATOM 719 O LYS A 50 -17.433 0.749 -1.440 1.00 0.00 O ATOM 720 CB LYS A 50 -15.060 -0.403 0.417 1.00 0.00 C ATOM 721 CG LYS A 50 -15.055 0.980 1.045 1.00 0.00 C ATOM 722 CD LYS A 50 -16.436 1.371 1.545 1.00 0.00 C ATOM 723 CE LYS A 50 -16.650 0.940 2.988 1.00 0.00 C ATOM 724 NZ LYS A 50 -18.085 1.002 3.379 1.00 0.00 N ATOM 0 H LYS A 50 -15.307 1.415 -2.147 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.966 -1.310 -1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.807 -1.018 0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.092 -0.874 0.588 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.347 1.002 1.874 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -14.711 1.711 0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.561 2.451 1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -17.196 0.914 0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -16.281 -0.077 3.122 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.066 1.581 3.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.188 0.701 4.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -18.431 1.977 3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -18.640 0.371 2.766 1.00 0.00 H new TER 738 LYS A 50