USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 72:sc= 1.05 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.00213 X(o=-0.0021,f=-0.1) USER MOD Single : A 19 ASN : amide:sc=-0.00933 X(o=-0.0093,f=-0.49) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc=-0.00678 X(o=-0.0068,f=-0.23) USER MOD Single : A 31 TYR OH : rot -119:sc= 0.581 USER MOD Single : A 36 SER OG : rot -22:sc= 0.28 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -112:sc= 0.0998 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.0846 X(o=-0.085,f=-0.17) USER MOD Single : A 48 TYR OH : rot 90:sc= -0.061 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.452 -7.655 -2.015 1.00 0.00 N ATOM 2 CA GLY A 1 -7.445 -6.655 -1.678 1.00 0.00 C ATOM 3 C GLY A 1 -7.998 -5.599 -0.761 1.00 0.00 C ATOM 4 O GLY A 1 -8.737 -4.734 -1.220 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.036 -8.367 -2.648 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.786 -8.118 -1.146 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.253 -7.194 -2.492 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.594 -7.141 -1.202 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.076 -6.188 -2.591 1.00 0.00 H new ATOM 10 N GLU A 2 -7.625 -5.626 0.518 1.00 0.00 N ATOM 11 CA GLU A 2 -7.900 -4.525 1.440 1.00 0.00 C ATOM 12 C GLU A 2 -7.220 -3.250 0.941 1.00 0.00 C ATOM 13 O GLU A 2 -7.783 -2.161 1.006 1.00 0.00 O ATOM 14 CB GLU A 2 -7.508 -4.850 2.890 1.00 0.00 C ATOM 15 CG GLU A 2 -6.060 -5.298 3.055 1.00 0.00 C ATOM 16 CD GLU A 2 -5.803 -5.968 4.408 1.00 0.00 C ATOM 17 OE1 GLU A 2 -5.583 -5.260 5.422 1.00 0.00 O ATOM 18 OE2 GLU A 2 -5.842 -7.215 4.467 1.00 0.00 O ATOM 0 H GLU A 2 -7.126 -6.408 0.943 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.978 -4.367 1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.677 -3.968 3.508 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.165 -5.634 3.266 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.805 -5.993 2.255 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.402 -4.435 2.950 1.00 0.00 H new ATOM 25 N CYS A 3 -6.009 -3.390 0.400 1.00 0.00 N ATOM 26 CA CYS A 3 -5.242 -2.266 -0.091 1.00 0.00 C ATOM 27 C CYS A 3 -5.913 -1.630 -1.316 1.00 0.00 C ATOM 28 O CYS A 3 -5.922 -0.405 -1.459 1.00 0.00 O ATOM 29 CB CYS A 3 -3.829 -2.754 -0.407 1.00 0.00 C ATOM 30 SG CYS A 3 -2.747 -1.457 -1.030 1.00 0.00 S ATOM 0 H CYS A 3 -5.540 -4.290 0.294 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.193 -1.487 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.390 -3.181 0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.886 -3.555 -1.144 1.00 0.00 H new ATOM 35 N GLU A 4 -6.487 -2.445 -2.204 1.00 0.00 N ATOM 36 CA GLU A 4 -7.187 -1.965 -3.389 1.00 0.00 C ATOM 37 C GLU A 4 -8.555 -1.378 -3.015 1.00 0.00 C ATOM 38 O GLU A 4 -8.967 -0.384 -3.620 1.00 0.00 O ATOM 39 CB GLU A 4 -7.341 -3.100 -4.418 1.00 0.00 C ATOM 40 CG GLU A 4 -5.982 -3.592 -4.954 1.00 0.00 C ATOM 41 CD GLU A 4 -6.113 -4.309 -6.304 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.501 -3.638 -7.287 1.00 0.00 O ATOM 43 OE2 GLU A 4 -5.771 -5.512 -6.412 1.00 0.00 O ATOM 0 H GLU A 4 -6.477 -3.461 -2.117 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.593 -1.170 -3.840 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.872 -3.934 -3.959 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.953 -2.752 -5.250 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.307 -2.743 -5.060 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.531 -4.269 -4.228 1.00 0.00 H new ATOM 50 N GLN A 5 -9.235 -1.944 -2.009 1.00 0.00 N ATOM 51 CA GLN A 5 -10.479 -1.413 -1.454 1.00 0.00 C ATOM 52 C GLN A 5 -10.233 -0.018 -0.881 1.00 0.00 C ATOM 53 O GLN A 5 -10.990 0.900 -1.182 1.00 0.00 O ATOM 54 CB GLN A 5 -11.026 -2.369 -0.376 1.00 0.00 C ATOM 55 CG GLN A 5 -12.455 -2.030 0.084 1.00 0.00 C ATOM 56 CD GLN A 5 -13.512 -2.491 -0.918 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.656 -3.686 -1.185 1.00 0.00 O ATOM 58 NE2 GLN A 5 -14.274 -1.582 -1.503 1.00 0.00 N ATOM 0 H GLN A 5 -8.926 -2.802 -1.551 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.226 -1.333 -2.244 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -11.011 -3.387 -0.765 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.361 -2.347 0.487 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.644 -2.499 1.050 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.541 -0.953 0.230 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -14.152 -0.594 -1.280 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.984 -1.869 -2.177 1.00 0.00 H new ATOM 67 N CYS A 6 -9.161 0.152 -0.104 1.00 0.00 N ATOM 68 CA CYS A 6 -8.796 1.440 0.468 1.00 0.00 C ATOM 69 C CYS A 6 -8.535 2.467 -0.630 1.00 0.00 C ATOM 70 O CYS A 6 -8.996 3.602 -0.544 1.00 0.00 O ATOM 71 CB CYS A 6 -7.572 1.271 1.365 1.00 0.00 C ATOM 72 SG CYS A 6 -7.211 2.740 2.361 1.00 0.00 S ATOM 0 H CYS A 6 -8.523 -0.604 0.144 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.625 1.810 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.730 0.420 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.705 1.037 0.746 1.00 0.00 H new ATOM 77 N PHE A 7 -7.827 2.064 -1.689 1.00 0.00 N ATOM 78 CA PHE A 7 -7.652 2.900 -2.870 1.00 0.00 C ATOM 79 C PHE A 7 -8.998 3.325 -3.447 1.00 0.00 C ATOM 80 O PHE A 7 -9.198 4.508 -3.709 1.00 0.00 O ATOM 81 CB PHE A 7 -6.787 2.183 -3.911 1.00 0.00 C ATOM 82 CG PHE A 7 -5.449 2.854 -4.117 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.591 3.080 -3.024 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.083 3.304 -5.397 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.394 3.777 -3.218 1.00 0.00 C ATOM 86 CE2 PHE A 7 -3.883 4.008 -5.586 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.044 4.257 -4.491 1.00 0.00 C ATOM 0 H PHE A 7 -7.365 1.157 -1.748 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.130 3.810 -2.575 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.627 1.152 -3.597 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.322 2.148 -4.860 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.855 2.717 -2.042 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.729 3.107 -6.240 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.733 3.948 -2.381 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.608 4.356 -6.571 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.130 4.817 -4.626 1.00 0.00 H new ATOM 97 N SER A 8 -9.922 2.374 -3.588 1.00 0.00 N ATOM 98 CA SER A 8 -11.260 2.613 -4.102 1.00 0.00 C ATOM 99 C SER A 8 -12.095 3.519 -3.184 1.00 0.00 C ATOM 100 O SER A 8 -13.141 4.009 -3.617 1.00 0.00 O ATOM 101 CB SER A 8 -11.972 1.273 -4.327 1.00 0.00 C ATOM 102 OG SER A 8 -11.212 0.381 -5.121 1.00 0.00 O ATOM 0 H SER A 8 -9.752 1.399 -3.342 1.00 0.00 H new ATOM 0 HA SER A 8 -11.158 3.141 -5.050 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.179 0.809 -3.363 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.934 1.453 -4.808 1.00 0.00 H new ATOM 0 HG SER A 8 -10.452 0.046 -4.601 1.00 0.00 H new ATOM 108 N ASP A 9 -11.666 3.773 -1.945 1.00 0.00 N ATOM 109 CA ASP A 9 -12.267 4.740 -1.023 1.00 0.00 C ATOM 110 C ASP A 9 -11.384 5.990 -0.908 1.00 0.00 C ATOM 111 O ASP A 9 -11.237 6.594 0.158 1.00 0.00 O ATOM 112 CB ASP A 9 -12.587 4.066 0.321 1.00 0.00 C ATOM 113 CG ASP A 9 -13.589 4.861 1.170 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.373 5.657 0.606 1.00 0.00 O ATOM 115 OD2 ASP A 9 -13.735 4.553 2.376 1.00 0.00 O ATOM 0 H ASP A 9 -10.861 3.293 -1.542 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.222 5.089 -1.416 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.988 3.070 0.135 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.663 3.938 0.885 1.00 0.00 H new ATOM 120 N GLY A 10 -10.812 6.384 -2.052 1.00 0.00 N ATOM 121 CA GLY A 10 -9.971 7.553 -2.236 1.00 0.00 C ATOM 122 C GLY A 10 -8.686 7.439 -1.426 1.00 0.00 C ATOM 123 O GLY A 10 -8.380 8.320 -0.615 1.00 0.00 O ATOM 0 H GLY A 10 -10.936 5.860 -2.918 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.729 7.668 -3.293 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.516 8.448 -1.935 1.00 0.00 H new ATOM 127 N GLY A 11 -7.945 6.355 -1.647 1.00 0.00 N ATOM 128 CA GLY A 11 -6.659 6.094 -1.025 1.00 0.00 C ATOM 129 C GLY A 11 -5.529 6.527 -1.952 1.00 0.00 C ATOM 130 O GLY A 11 -5.618 6.337 -3.167 1.00 0.00 O ATOM 0 H GLY A 11 -8.237 5.614 -2.285 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.589 6.630 -0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.566 5.032 -0.797 1.00 0.00 H new ATOM 134 N ASP A 12 -4.450 7.071 -1.386 1.00 0.00 N ATOM 135 CA ASP A 12 -3.205 7.438 -2.056 1.00 0.00 C ATOM 136 C ASP A 12 -2.025 6.646 -1.487 1.00 0.00 C ATOM 137 O ASP A 12 -1.368 5.883 -2.189 1.00 0.00 O ATOM 138 CB ASP A 12 -2.876 8.956 -1.915 1.00 0.00 C ATOM 139 CG ASP A 12 -3.222 9.671 -0.588 1.00 0.00 C ATOM 140 OD1 ASP A 12 -2.771 9.253 0.503 1.00 0.00 O ATOM 141 OD2 ASP A 12 -3.928 10.704 -0.617 1.00 0.00 O ATOM 0 H ASP A 12 -4.422 7.279 -0.388 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.353 7.204 -3.110 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.807 9.080 -2.088 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.392 9.482 -2.718 1.00 0.00 H new ATOM 146 N CYS A 13 -1.705 6.879 -0.223 1.00 0.00 N ATOM 147 CA CYS A 13 -0.631 6.298 0.548 1.00 0.00 C ATOM 148 C CYS A 13 -0.919 6.567 2.019 1.00 0.00 C ATOM 149 O CYS A 13 -1.239 5.638 2.767 1.00 0.00 O ATOM 150 CB CYS A 13 0.679 6.928 0.068 1.00 0.00 C ATOM 151 SG CYS A 13 2.169 6.727 1.080 1.00 0.00 S ATOM 0 H CYS A 13 -2.244 7.542 0.334 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.547 5.219 0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.896 6.525 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.505 7.997 -0.054 1.00 0.00 H new ATOM 156 N THR A 14 -0.829 7.830 2.435 1.00 0.00 N ATOM 157 CA THR A 14 -0.998 8.191 3.831 1.00 0.00 C ATOM 158 C THR A 14 -2.430 7.933 4.277 1.00 0.00 C ATOM 159 O THR A 14 -2.607 7.354 5.349 1.00 0.00 O ATOM 160 CB THR A 14 -0.533 9.635 4.064 1.00 0.00 C ATOM 161 OG1 THR A 14 0.826 9.736 3.682 1.00 0.00 O ATOM 162 CG2 THR A 14 -0.615 10.065 5.529 1.00 0.00 C ATOM 0 H THR A 14 -0.639 8.619 1.817 1.00 0.00 H new ATOM 0 HA THR A 14 -0.367 7.559 4.456 1.00 0.00 H new ATOM 0 HB THR A 14 -1.192 10.277 3.479 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.138 10.654 3.823 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.272 11.095 5.626 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.647 9.992 5.872 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.016 9.415 6.135 1.00 0.00 H new ATOM 170 N THR A 15 -3.442 8.242 3.458 1.00 0.00 N ATOM 171 CA THR A 15 -4.837 8.038 3.837 1.00 0.00 C ATOM 172 C THR A 15 -5.215 6.543 3.668 1.00 0.00 C ATOM 173 O THR A 15 -6.335 6.204 3.301 1.00 0.00 O ATOM 174 CB THR A 15 -5.671 9.064 3.022 1.00 0.00 C ATOM 175 OG1 THR A 15 -6.854 9.487 3.671 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.020 8.715 1.580 1.00 0.00 C ATOM 0 H THR A 15 -3.316 8.636 2.526 1.00 0.00 H new ATOM 0 HA THR A 15 -5.043 8.231 4.890 1.00 0.00 H new ATOM 0 HB THR A 15 -4.945 9.875 2.970 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.326 10.131 3.103 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.603 9.524 1.141 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.103 8.576 1.007 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.604 7.795 1.559 1.00 0.00 H new ATOM 184 N CYS A 16 -4.297 5.612 3.959 1.00 0.00 N ATOM 185 CA CYS A 16 -4.481 4.173 4.100 1.00 0.00 C ATOM 186 C CYS A 16 -3.474 3.709 5.145 1.00 0.00 C ATOM 187 O CYS A 16 -3.906 3.092 6.109 1.00 0.00 O ATOM 188 CB CYS A 16 -4.257 3.410 2.781 1.00 0.00 C ATOM 189 SG CYS A 16 -5.549 3.522 1.513 1.00 0.00 S ATOM 0 H CYS A 16 -3.324 5.876 4.114 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.510 3.966 4.395 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.325 3.765 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.115 2.357 3.023 1.00 0.00 H new ATOM 194 N PHE A 17 -2.170 3.998 4.992 1.00 0.00 N ATOM 195 CA PHE A 17 -1.089 3.404 5.788 1.00 0.00 C ATOM 196 C PHE A 17 -1.362 3.443 7.287 1.00 0.00 C ATOM 197 O PHE A 17 -1.031 2.483 7.989 1.00 0.00 O ATOM 198 CB PHE A 17 0.266 4.090 5.514 1.00 0.00 C ATOM 199 CG PHE A 17 1.421 3.497 6.321 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.648 2.110 6.269 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.262 4.292 7.132 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.675 1.503 7.015 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.333 3.693 7.830 1.00 0.00 C ATOM 204 CZ PHE A 17 3.531 2.301 7.784 1.00 0.00 C ATOM 0 H PHE A 17 -1.834 4.665 4.297 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.044 2.361 5.474 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.497 4.011 4.452 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.180 5.152 5.743 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.019 1.496 5.641 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.086 5.354 7.218 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.802 0.431 6.995 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.007 4.310 8.405 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.340 1.850 8.339 1.00 0.00 H new ATOM 214 N ASN A 18 -1.938 4.549 7.763 1.00 0.00 N ATOM 215 CA ASN A 18 -2.378 4.750 9.144 1.00 0.00 C ATOM 216 C ASN A 18 -1.235 4.824 10.161 1.00 0.00 C ATOM 217 O ASN A 18 -1.489 5.214 11.300 1.00 0.00 O ATOM 218 CB ASN A 18 -3.455 3.716 9.511 1.00 0.00 C ATOM 219 CG ASN A 18 -4.322 4.164 10.668 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.012 4.001 11.844 1.00 0.00 O ATOM 221 ND2 ASN A 18 -5.479 4.665 10.309 1.00 0.00 N ATOM 0 H ASN A 18 -2.118 5.361 7.173 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.829 5.741 9.198 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.085 3.529 8.641 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.975 2.771 9.766 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.160 4.935 11.019 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.698 4.784 9.320 1.00 0.00 H new ATOM 228 N ASN A 19 0.007 4.546 9.738 1.00 0.00 N ATOM 229 CA ASN A 19 1.209 4.279 10.540 1.00 0.00 C ATOM 230 C ASN A 19 1.224 2.825 11.020 1.00 0.00 C ATOM 231 O ASN A 19 1.299 2.513 12.206 1.00 0.00 O ATOM 232 CB ASN A 19 1.426 5.337 11.634 1.00 0.00 C ATOM 233 CG ASN A 19 2.808 5.353 12.276 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.422 4.329 12.553 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.315 6.538 12.571 1.00 0.00 N ATOM 0 H ASN A 19 0.213 4.498 8.740 1.00 0.00 H new ATOM 0 HA ASN A 19 2.090 4.384 9.907 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.234 6.321 11.205 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.684 5.180 12.417 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.223 6.604 13.032 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.799 7.386 12.338 1.00 0.00 H new ATOM 242 N GLY A 20 1.222 1.911 10.045 1.00 0.00 N ATOM 243 CA GLY A 20 1.665 0.539 10.232 1.00 0.00 C ATOM 244 C GLY A 20 0.592 -0.411 10.762 1.00 0.00 C ATOM 245 O GLY A 20 0.924 -1.544 11.105 1.00 0.00 O ATOM 0 H GLY A 20 0.908 2.112 9.096 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.031 0.157 9.279 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.508 0.535 10.923 1.00 0.00 H new ATOM 249 N THR A 21 -0.679 -0.002 10.771 1.00 0.00 N ATOM 250 CA THR A 21 -1.821 -0.863 11.071 1.00 0.00 C ATOM 251 C THR A 21 -2.871 -0.844 9.933 1.00 0.00 C ATOM 252 O THR A 21 -3.838 -1.606 9.985 1.00 0.00 O ATOM 253 CB THR A 21 -2.321 -0.507 12.492 1.00 0.00 C ATOM 254 OG1 THR A 21 -2.312 -1.623 13.362 1.00 0.00 O ATOM 255 CG2 THR A 21 -3.716 0.103 12.533 1.00 0.00 C ATOM 0 H THR A 21 -0.947 0.960 10.565 1.00 0.00 H new ATOM 0 HA THR A 21 -1.543 -1.917 11.099 1.00 0.00 H new ATOM 0 HB THR A 21 -1.607 0.245 12.828 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.633 -1.351 14.247 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.987 0.322 13.566 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.727 1.025 11.952 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.433 -0.601 12.111 1.00 0.00 H new ATOM 263 N GLY A 22 -2.685 -0.002 8.908 1.00 0.00 N ATOM 264 CA GLY A 22 -3.615 0.180 7.798 1.00 0.00 C ATOM 265 C GLY A 22 -3.746 -1.033 6.859 1.00 0.00 C ATOM 266 O GLY A 22 -3.114 -2.077 7.055 1.00 0.00 O ATOM 0 H GLY A 22 -1.856 0.587 8.831 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.599 0.416 8.202 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.295 1.042 7.212 1.00 0.00 H new ATOM 270 N PRO A 23 -4.574 -0.908 5.802 1.00 0.00 N ATOM 271 CA PRO A 23 -4.873 -2.008 4.895 1.00 0.00 C ATOM 272 C PRO A 23 -3.652 -2.334 4.025 1.00 0.00 C ATOM 273 O PRO A 23 -3.179 -3.471 4.011 1.00 0.00 O ATOM 274 CB PRO A 23 -6.100 -1.567 4.096 1.00 0.00 C ATOM 275 CG PRO A 23 -6.014 -0.041 4.099 1.00 0.00 C ATOM 276 CD PRO A 23 -5.262 0.307 5.384 1.00 0.00 C ATOM 0 HA PRO A 23 -5.095 -2.938 5.418 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.080 -1.966 3.082 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.024 -1.916 4.558 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.485 0.327 3.220 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.006 0.411 4.087 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.551 1.115 5.211 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.951 0.648 6.157 1.00 0.00 H new ATOM 284 N CYS A 24 -3.084 -1.341 3.334 1.00 0.00 N ATOM 285 CA CYS A 24 -1.709 -1.405 2.862 1.00 0.00 C ATOM 286 C CYS A 24 -0.834 -0.901 4.004 1.00 0.00 C ATOM 287 O CYS A 24 -0.595 0.300 4.115 1.00 0.00 O ATOM 288 CB CYS A 24 -1.491 -0.593 1.576 1.00 0.00 C ATOM 289 SG CYS A 24 -1.093 -1.597 0.127 1.00 0.00 S ATOM 0 H CYS A 24 -3.567 -0.476 3.090 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.449 -2.429 2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.391 -0.014 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.684 0.121 1.742 1.00 0.00 H new ATOM 294 N ALA A 25 -0.401 -1.807 4.876 1.00 0.00 N ATOM 295 CA ALA A 25 0.630 -1.548 5.866 1.00 0.00 C ATOM 296 C ALA A 25 1.784 -2.518 5.681 1.00 0.00 C ATOM 297 O ALA A 25 2.917 -2.092 5.485 1.00 0.00 O ATOM 298 CB ALA A 25 0.043 -1.574 7.272 1.00 0.00 C ATOM 0 H ALA A 25 -0.766 -2.759 4.912 1.00 0.00 H new ATOM 0 HA ALA A 25 1.033 -0.545 5.723 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.831 -1.378 7.999 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.729 -0.809 7.358 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.394 -2.554 7.466 1.00 0.00 H new ATOM 304 N ASN A 26 1.521 -3.824 5.666 1.00 0.00 N ATOM 305 CA ASN A 26 2.612 -4.797 5.606 1.00 0.00 C ATOM 306 C ASN A 26 3.315 -4.766 4.247 1.00 0.00 C ATOM 307 O ASN A 26 4.472 -5.180 4.162 1.00 0.00 O ATOM 308 CB ASN A 26 2.145 -6.235 5.912 1.00 0.00 C ATOM 309 CG ASN A 26 1.230 -6.369 7.127 1.00 0.00 C ATOM 310 OD1 ASN A 26 1.272 -5.564 8.056 1.00 0.00 O ATOM 311 ND2 ASN A 26 0.314 -7.320 7.134 1.00 0.00 N ATOM 0 H ASN A 26 0.584 -4.227 5.694 1.00 0.00 H new ATOM 0 HA ASN A 26 3.317 -4.501 6.383 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.624 -6.626 5.038 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.023 -6.862 6.066 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.351 -7.382 7.905 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.271 -7.992 6.368 1.00 0.00 H new ATOM 318 N CYS A 27 2.670 -4.209 3.210 1.00 0.00 N ATOM 319 CA CYS A 27 3.298 -3.921 1.919 1.00 0.00 C ATOM 320 C CYS A 27 4.403 -2.850 2.015 1.00 0.00 C ATOM 321 O CYS A 27 4.860 -2.425 0.965 1.00 0.00 O ATOM 322 CB CYS A 27 2.264 -3.461 0.865 1.00 0.00 C ATOM 323 SG CYS A 27 0.772 -4.453 0.589 1.00 0.00 S ATOM 0 H CYS A 27 1.686 -3.944 3.249 1.00 0.00 H new ATOM 0 HA CYS A 27 3.749 -4.863 1.608 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.943 -2.456 1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.784 -3.380 -0.090 1.00 0.00 H new ATOM 328 N LEU A 28 4.769 -2.324 3.194 1.00 0.00 N ATOM 329 CA LEU A 28 5.566 -1.098 3.322 1.00 0.00 C ATOM 330 C LEU A 28 6.943 -1.437 3.886 1.00 0.00 C ATOM 331 O LEU A 28 7.963 -1.323 3.206 1.00 0.00 O ATOM 332 CB LEU A 28 4.859 -0.050 4.225 1.00 0.00 C ATOM 333 CG LEU A 28 3.523 0.566 3.752 1.00 0.00 C ATOM 334 CD1 LEU A 28 3.691 2.044 3.400 1.00 0.00 C ATOM 335 CD2 LEU A 28 2.780 -0.135 2.618 1.00 0.00 C ATOM 0 H LEU A 28 4.518 -2.741 4.090 1.00 0.00 H new ATOM 0 HA LEU A 28 5.676 -0.659 2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.682 -0.517 5.194 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.559 0.769 4.389 1.00 0.00 H new ATOM 0 HG LEU A 28 2.885 0.423 4.624 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.735 2.451 3.071 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.034 2.590 4.278 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.424 2.146 2.600 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.862 0.409 2.394 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.412 -0.162 1.730 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.534 -1.153 2.919 1.00 0.00 H new ATOM 347 N ALA A 29 6.962 -1.841 5.156 1.00 0.00 N ATOM 348 CA ALA A 29 8.153 -1.986 5.978 1.00 0.00 C ATOM 349 C ALA A 29 9.204 -2.858 5.293 1.00 0.00 C ATOM 350 O ALA A 29 10.293 -2.383 4.983 1.00 0.00 O ATOM 351 CB ALA A 29 7.720 -2.561 7.325 1.00 0.00 C ATOM 0 H ALA A 29 6.108 -2.086 5.657 1.00 0.00 H new ATOM 0 HA ALA A 29 8.627 -1.016 6.129 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.593 -2.682 7.966 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.012 -1.882 7.800 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.245 -3.530 7.171 1.00 0.00 H new ATOM 357 N GLY A 30 8.864 -4.122 5.043 1.00 0.00 N ATOM 358 CA GLY A 30 9.680 -5.030 4.265 1.00 0.00 C ATOM 359 C GLY A 30 8.924 -5.346 3.000 1.00 0.00 C ATOM 360 O GLY A 30 8.123 -6.285 3.006 1.00 0.00 O ATOM 0 H GLY A 30 7.999 -4.542 5.384 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.644 -4.577 4.033 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.884 -5.941 4.828 1.00 0.00 H new ATOM 364 N TYR A 31 9.151 -4.571 1.936 1.00 0.00 N ATOM 365 CA TYR A 31 8.398 -4.755 0.698 1.00 0.00 C ATOM 366 C TYR A 31 9.231 -4.996 -0.573 1.00 0.00 C ATOM 367 O TYR A 31 8.806 -4.603 -1.662 1.00 0.00 O ATOM 368 CB TYR A 31 7.626 -3.435 0.612 1.00 0.00 C ATOM 369 CG TYR A 31 8.295 -2.279 -0.106 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.688 -2.082 -0.096 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.464 -1.349 -0.734 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.246 -1.002 -0.801 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.001 -0.248 -1.409 1.00 0.00 C ATOM 374 CZ TYR A 31 9.400 -0.078 -1.457 1.00 0.00 C ATOM 375 OH TYR A 31 9.918 0.955 -2.171 1.00 0.00 O ATOM 0 H TYR A 31 9.841 -3.820 1.908 1.00 0.00 H new ATOM 0 HA TYR A 31 7.795 -5.662 0.736 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.675 -3.633 0.118 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.396 -3.113 1.628 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.327 -2.759 0.452 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.393 -1.482 -0.698 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.318 -0.878 -0.842 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.349 0.466 -1.890 1.00 0.00 H new ATOM 0 HH TYR A 31 9.617 1.804 -1.784 1.00 0.00 H new ATOM 385 N PRO A 32 10.203 -5.920 -0.562 1.00 0.00 N ATOM 386 CA PRO A 32 11.045 -6.128 -1.734 1.00 0.00 C ATOM 387 C PRO A 32 10.333 -7.012 -2.766 1.00 0.00 C ATOM 388 O PRO A 32 10.838 -7.250 -3.860 1.00 0.00 O ATOM 389 CB PRO A 32 12.312 -6.803 -1.201 1.00 0.00 C ATOM 390 CG PRO A 32 11.810 -7.566 0.022 1.00 0.00 C ATOM 391 CD PRO A 32 10.724 -6.653 0.575 1.00 0.00 C ATOM 0 HA PRO A 32 11.274 -5.193 -2.246 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.754 -7.472 -1.940 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.076 -6.073 -0.935 1.00 0.00 H new ATOM 0 HG2 PRO A 32 11.415 -8.545 -0.248 1.00 0.00 H new ATOM 0 HG3 PRO A 32 12.606 -7.732 0.748 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.938 -7.231 1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 32 11.129 -5.974 1.325 1.00 0.00 H new ATOM 399 N ALA A 33 9.191 -7.584 -2.389 1.00 0.00 N ATOM 400 CA ALA A 33 8.287 -8.375 -3.201 1.00 0.00 C ATOM 401 C ALA A 33 6.883 -7.756 -3.220 1.00 0.00 C ATOM 402 O ALA A 33 5.953 -8.361 -3.755 1.00 0.00 O ATOM 403 CB ALA A 33 8.278 -9.795 -2.643 1.00 0.00 C ATOM 0 H ALA A 33 8.853 -7.495 -1.431 1.00 0.00 H new ATOM 0 HA ALA A 33 8.624 -8.396 -4.237 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.605 -10.414 -3.236 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.285 -10.209 -2.687 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.938 -9.777 -1.608 1.00 0.00 H new ATOM 409 N GLY A 34 6.660 -6.615 -2.561 1.00 0.00 N ATOM 410 CA GLY A 34 5.342 -5.992 -2.570 1.00 0.00 C ATOM 411 C GLY A 34 5.067 -5.359 -3.928 1.00 0.00 C ATOM 412 O GLY A 34 3.956 -5.471 -4.421 1.00 0.00 O ATOM 0 H GLY A 34 7.367 -6.113 -2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.578 -6.737 -2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.285 -5.234 -1.789 1.00 0.00 H new ATOM 416 N CYS A 35 6.081 -4.770 -4.570 1.00 0.00 N ATOM 417 CA CYS A 35 5.971 -4.163 -5.896 1.00 0.00 C ATOM 418 C CYS A 35 5.575 -5.152 -6.996 1.00 0.00 C ATOM 419 O CYS A 35 5.262 -4.719 -8.102 1.00 0.00 O ATOM 420 CB CYS A 35 7.322 -3.558 -6.276 1.00 0.00 C ATOM 421 SG CYS A 35 8.011 -2.462 -4.998 1.00 0.00 S ATOM 0 H CYS A 35 7.018 -4.702 -4.173 1.00 0.00 H new ATOM 0 HA CYS A 35 5.182 -3.414 -5.828 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.030 -4.363 -6.473 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.212 -2.997 -7.204 1.00 0.00 H new ATOM 426 N SER A 36 5.648 -6.467 -6.753 1.00 0.00 N ATOM 427 CA SER A 36 5.236 -7.466 -7.705 1.00 0.00 C ATOM 428 C SER A 36 3.868 -8.058 -7.352 1.00 0.00 C ATOM 429 O SER A 36 3.241 -8.737 -8.169 1.00 0.00 O ATOM 430 CB SER A 36 6.341 -8.510 -7.719 1.00 0.00 C ATOM 431 OG SER A 36 6.463 -9.242 -6.517 1.00 0.00 O ATOM 0 H SER A 36 6.000 -6.855 -5.878 1.00 0.00 H new ATOM 0 HA SER A 36 5.101 -7.039 -8.699 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.157 -9.206 -8.538 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.290 -8.016 -7.928 1.00 0.00 H new ATOM 0 HG SER A 36 6.074 -8.727 -5.780 1.00 0.00 H new ATOM 437 N ASN A 37 3.426 -7.857 -6.114 1.00 0.00 N ATOM 438 CA ASN A 37 2.084 -8.170 -5.648 1.00 0.00 C ATOM 439 C ASN A 37 1.174 -7.035 -6.095 1.00 0.00 C ATOM 440 O ASN A 37 1.065 -6.046 -5.381 1.00 0.00 O ATOM 441 CB ASN A 37 2.038 -8.336 -4.110 1.00 0.00 C ATOM 442 CG ASN A 37 1.864 -9.800 -3.742 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.794 -10.502 -3.355 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.655 -10.304 -3.887 1.00 0.00 N ATOM 0 H ASN A 37 4.016 -7.457 -5.384 1.00 0.00 H new ATOM 0 HA ASN A 37 1.756 -9.120 -6.070 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.957 -7.950 -3.668 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.216 -7.750 -3.699 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.484 -11.287 -3.677 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.110 -9.711 -4.209 1.00 0.00 H new ATOM 451 N SER A 38 0.499 -7.162 -7.240 1.00 0.00 N ATOM 452 CA SER A 38 -0.399 -6.143 -7.778 1.00 0.00 C ATOM 453 C SER A 38 -1.419 -5.613 -6.761 1.00 0.00 C ATOM 454 O SER A 38 -1.812 -4.455 -6.868 1.00 0.00 O ATOM 455 CB SER A 38 -1.088 -6.679 -9.014 1.00 0.00 C ATOM 456 OG SER A 38 -0.128 -6.914 -10.029 1.00 0.00 O ATOM 0 H SER A 38 0.564 -7.993 -7.829 1.00 0.00 H new ATOM 0 HA SER A 38 0.217 -5.282 -8.039 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.615 -7.603 -8.777 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.835 -5.967 -9.364 1.00 0.00 H new ATOM 0 HG SER A 38 -0.575 -7.263 -10.828 1.00 0.00 H new ATOM 462 N ASP A 39 -1.797 -6.418 -5.767 1.00 0.00 N ATOM 463 CA ASP A 39 -2.628 -6.042 -4.626 1.00 0.00 C ATOM 464 C ASP A 39 -2.048 -4.855 -3.842 1.00 0.00 C ATOM 465 O ASP A 39 -2.790 -3.987 -3.384 1.00 0.00 O ATOM 466 CB ASP A 39 -2.759 -7.275 -3.722 1.00 0.00 C ATOM 467 CG ASP A 39 -3.705 -7.026 -2.550 1.00 0.00 C ATOM 468 OD1 ASP A 39 -4.923 -6.913 -2.801 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.267 -7.096 -1.378 1.00 0.00 O ATOM 0 H ASP A 39 -1.517 -7.398 -5.736 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.603 -5.715 -4.987 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.123 -8.118 -4.309 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.776 -7.552 -3.342 1.00 0.00 H new ATOM 474 N CYS A 40 -0.718 -4.796 -3.726 1.00 0.00 N ATOM 475 CA CYS A 40 0.062 -3.738 -3.098 1.00 0.00 C ATOM 476 C CYS A 40 0.523 -2.712 -4.148 1.00 0.00 C ATOM 477 O CYS A 40 0.680 -1.539 -3.829 1.00 0.00 O ATOM 478 CB CYS A 40 1.322 -4.361 -2.460 1.00 0.00 C ATOM 479 SG CYS A 40 1.163 -5.554 -1.090 1.00 0.00 S ATOM 0 H CYS A 40 -0.123 -5.538 -4.095 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.558 -3.243 -2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.876 -4.856 -3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.943 -3.540 -2.103 1.00 0.00 H new ATOM 484 N THR A 41 0.804 -3.128 -5.380 1.00 0.00 N ATOM 485 CA THR A 41 1.556 -2.363 -6.367 1.00 0.00 C ATOM 486 C THR A 41 0.976 -0.986 -6.701 1.00 0.00 C ATOM 487 O THR A 41 1.767 -0.055 -6.854 1.00 0.00 O ATOM 488 CB THR A 41 1.656 -3.233 -7.619 1.00 0.00 C ATOM 489 OG1 THR A 41 2.343 -4.418 -7.286 1.00 0.00 O ATOM 490 CG2 THR A 41 2.382 -2.647 -8.807 1.00 0.00 C ATOM 0 H THR A 41 0.504 -4.038 -5.729 1.00 0.00 H new ATOM 0 HA THR A 41 2.533 -2.133 -5.942 1.00 0.00 H new ATOM 0 HB THR A 41 0.619 -3.367 -7.928 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.214 -4.428 -7.735 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.380 -3.367 -9.626 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.880 -1.733 -9.126 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.410 -2.418 -8.528 1.00 0.00 H new ATOM 498 N ALA A 42 -0.343 -0.818 -6.861 1.00 0.00 N ATOM 499 CA ALA A 42 -0.892 0.474 -7.282 1.00 0.00 C ATOM 500 C ALA A 42 -0.740 1.509 -6.171 1.00 0.00 C ATOM 501 O ALA A 42 -0.417 2.670 -6.436 1.00 0.00 O ATOM 502 CB ALA A 42 -2.367 0.352 -7.655 1.00 0.00 C ATOM 0 H ALA A 42 -1.039 -1.548 -6.708 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.332 0.796 -8.160 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.746 1.326 -7.963 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.477 -0.356 -8.476 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.932 -0.001 -6.793 1.00 0.00 H new ATOM 508 N PHE A 43 -0.950 1.067 -4.933 1.00 0.00 N ATOM 509 CA PHE A 43 -0.608 1.818 -3.746 1.00 0.00 C ATOM 510 C PHE A 43 0.887 2.119 -3.772 1.00 0.00 C ATOM 511 O PHE A 43 1.265 3.284 -3.712 1.00 0.00 O ATOM 512 CB PHE A 43 -1.063 1.030 -2.513 1.00 0.00 C ATOM 513 CG PHE A 43 -0.585 1.568 -1.189 1.00 0.00 C ATOM 514 CD1 PHE A 43 0.725 1.276 -0.790 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.424 2.321 -0.345 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.244 1.809 0.391 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.921 2.789 0.880 1.00 0.00 C ATOM 518 CZ PHE A 43 0.414 2.550 1.237 1.00 0.00 C ATOM 0 H PHE A 43 -1.371 0.160 -4.732 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.121 2.779 -3.708 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.153 1.002 -2.502 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.719 0.001 -2.613 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.340 0.632 -1.402 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.442 2.536 -0.636 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.280 1.650 0.650 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.566 3.336 1.551 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.801 2.939 2.167 1.00 0.00 H new ATOM 528 N LEU A 44 1.754 1.107 -3.885 1.00 0.00 N ATOM 529 CA LEU A 44 3.190 1.312 -3.772 1.00 0.00 C ATOM 530 C LEU A 44 3.766 2.213 -4.864 1.00 0.00 C ATOM 531 O LEU A 44 4.752 2.899 -4.613 1.00 0.00 O ATOM 532 CB LEU A 44 3.929 -0.030 -3.750 1.00 0.00 C ATOM 533 CG LEU A 44 3.647 -0.899 -2.512 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.432 -2.209 -2.639 1.00 0.00 C ATOM 535 CD2 LEU A 44 3.969 -0.200 -1.191 1.00 0.00 C ATOM 0 H LEU A 44 1.479 0.139 -4.055 1.00 0.00 H new ATOM 0 HA LEU A 44 3.345 1.831 -2.826 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.657 -0.594 -4.642 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.001 0.160 -3.807 1.00 0.00 H new ATOM 0 HG LEU A 44 2.575 -1.097 -2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.240 -2.834 -1.767 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.117 -2.736 -3.540 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.498 -1.990 -2.701 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.746 -0.870 -0.361 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.026 0.067 -1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.365 0.703 -1.100 1.00 0.00 H new ATOM 547 N SER A 45 3.146 2.252 -6.041 1.00 0.00 N ATOM 548 CA SER A 45 3.475 3.170 -7.123 1.00 0.00 C ATOM 549 C SER A 45 3.418 4.611 -6.597 1.00 0.00 C ATOM 550 O SER A 45 4.371 5.376 -6.779 1.00 0.00 O ATOM 551 CB SER A 45 2.495 2.921 -8.285 1.00 0.00 C ATOM 552 OG SER A 45 2.812 3.678 -9.439 1.00 0.00 O ATOM 0 H SER A 45 2.376 1.624 -6.273 1.00 0.00 H new ATOM 0 HA SER A 45 4.486 3.005 -7.495 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.500 1.861 -8.538 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.484 3.167 -7.961 1.00 0.00 H new ATOM 0 HG SER A 45 2.163 3.483 -10.147 1.00 0.00 H new ATOM 558 N GLN A 46 2.323 4.971 -5.924 1.00 0.00 N ATOM 559 CA GLN A 46 2.087 6.286 -5.337 1.00 0.00 C ATOM 560 C GLN A 46 2.855 6.485 -4.028 1.00 0.00 C ATOM 561 O GLN A 46 3.360 7.574 -3.770 1.00 0.00 O ATOM 562 CB GLN A 46 0.577 6.442 -5.080 1.00 0.00 C ATOM 563 CG GLN A 46 -0.207 6.981 -6.283 1.00 0.00 C ATOM 564 CD GLN A 46 0.194 6.399 -7.636 1.00 0.00 C ATOM 565 OE1 GLN A 46 0.887 7.045 -8.415 1.00 0.00 O ATOM 566 NE2 GLN A 46 -0.219 5.180 -7.955 1.00 0.00 N ATOM 0 H GLN A 46 1.548 4.327 -5.769 1.00 0.00 H new ATOM 0 HA GLN A 46 2.445 7.042 -6.036 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.165 5.474 -4.795 1.00 0.00 H new ATOM 0 HB3 GLN A 46 0.430 7.113 -4.233 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -1.267 6.786 -6.122 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -0.084 8.063 -6.321 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -0.795 4.649 -7.302 1.00 0.00 H new ATOM 0 HE22 GLN A 46 0.039 4.773 -8.854 1.00 0.00 H new ATOM 575 N CYS A 47 2.896 5.475 -3.164 1.00 0.00 N ATOM 576 CA CYS A 47 3.382 5.618 -1.798 1.00 0.00 C ATOM 577 C CYS A 47 4.905 5.586 -1.717 1.00 0.00 C ATOM 578 O CYS A 47 5.479 6.154 -0.790 1.00 0.00 O ATOM 579 CB CYS A 47 2.759 4.513 -0.936 1.00 0.00 C ATOM 580 SG CYS A 47 2.744 4.791 0.856 1.00 0.00 S ATOM 0 H CYS A 47 2.591 4.529 -3.395 1.00 0.00 H new ATOM 0 HA CYS A 47 3.081 6.596 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.731 4.363 -1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.296 3.585 -1.132 1.00 0.00 H new ATOM 585 N TYR A 48 5.547 4.939 -2.686 1.00 0.00 N ATOM 586 CA TYR A 48 6.984 4.813 -2.808 1.00 0.00 C ATOM 587 C TYR A 48 7.335 5.259 -4.223 1.00 0.00 C ATOM 588 O TYR A 48 7.575 6.446 -4.449 1.00 0.00 O ATOM 589 CB TYR A 48 7.415 3.385 -2.500 1.00 0.00 C ATOM 590 CG TYR A 48 7.374 3.006 -1.041 1.00 0.00 C ATOM 591 CD1 TYR A 48 8.509 3.182 -0.230 1.00 0.00 C ATOM 592 CD2 TYR A 48 6.251 2.323 -0.550 1.00 0.00 C ATOM 593 CE1 TYR A 48 8.518 2.685 1.084 1.00 0.00 C ATOM 594 CE2 TYR A 48 6.297 1.726 0.717 1.00 0.00 C ATOM 595 CZ TYR A 48 7.403 1.962 1.562 1.00 0.00 C ATOM 596 OH TYR A 48 7.357 1.512 2.838 1.00 0.00 O ATOM 0 H TYR A 48 5.049 4.468 -3.441 1.00 0.00 H new ATOM 0 HA TYR A 48 7.519 5.436 -2.092 1.00 0.00 H new ATOM 0 HB2 TYR A 48 6.774 2.700 -3.056 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.431 3.241 -2.869 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.374 3.699 -0.617 1.00 0.00 H new ATOM 0 HD2 TYR A 48 5.353 2.258 -1.147 1.00 0.00 H new ATOM 0 HE1 TYR A 48 9.371 2.855 1.724 1.00 0.00 H new ATOM 0 HE2 TYR A 48 5.490 1.088 1.046 1.00 0.00 H new ATOM 0 HH TYR A 48 6.948 2.194 3.411 1.00 0.00 H new ATOM 606 N GLY A 49 7.268 4.331 -5.177 1.00 0.00 N ATOM 607 CA GLY A 49 7.729 4.477 -6.550 1.00 0.00 C ATOM 608 C GLY A 49 7.643 3.163 -7.334 1.00 0.00 C ATOM 609 O GLY A 49 7.979 3.139 -8.515 1.00 0.00 O ATOM 0 H GLY A 49 6.869 3.409 -4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.132 5.238 -7.053 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.760 4.831 -6.549 1.00 0.00 H new ATOM 613 N GLY A 50 7.176 2.063 -6.728 1.00 0.00 N ATOM 614 CA GLY A 50 7.088 0.752 -7.361 1.00 0.00 C ATOM 615 C GLY A 50 8.443 0.043 -7.445 1.00 0.00 C ATOM 616 O GLY A 50 8.704 -0.670 -8.416 1.00 0.00 O ATOM 0 H GLY A 50 6.843 2.066 -5.764 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.391 0.129 -6.801 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.679 0.865 -8.365 1.00 0.00 H new ATOM 620 N CYS A 51 9.266 0.208 -6.405 1.00 0.00 N ATOM 621 CA CYS A 51 10.628 -0.261 -6.200 1.00 0.00 C ATOM 622 C CYS A 51 11.575 0.450 -7.153 1.00 0.00 C ATOM 623 O CYS A 51 11.598 0.130 -8.356 1.00 0.00 O ATOM 624 CB CYS A 51 10.768 -1.790 -6.278 1.00 0.00 C ATOM 625 SG CYS A 51 10.022 -2.798 -4.961 1.00 0.00 S ATOM 626 OXT CYS A 51 12.388 1.254 -6.650 1.00 0.00 O ATOM 0 H CYS A 51 8.949 0.738 -5.593 1.00 0.00 H new ATOM 0 HA CYS A 51 10.905 -0.006 -5.177 1.00 0.00 H new ATOM 0 HB2 CYS A 51 10.340 -2.114 -7.226 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.832 -2.024 -6.312 1.00 0.00 H new TER 631 CYS A 51