USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 310 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0869 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00188 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 6:sc= 0.509 USER MOD Single : A 6 SER OG : rot 28:sc= 0.387 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -66:sc= 0.751 USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0758) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 21:sc= 0.27 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -2.42! C(o=-2.4!,f=-3.2!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0143 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.639 K(o=0.64,f=-2.8!) USER MOD Single : A 33 ASN :FLIP amide:sc=-0.000146 F(o=-0.57,f=-0.00015) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.863 36.181 -19.523 1.00 0.00 N ATOM 2 CA GLY A 1 -12.565 34.897 -20.130 1.00 0.00 C ATOM 3 C GLY A 1 -13.232 33.744 -19.405 1.00 0.00 C ATOM 4 O GLY A 1 -13.846 33.934 -18.356 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.231 36.830 -20.247 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.576 36.055 -18.776 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.996 36.579 -19.110 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.891 34.906 -21.170 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.486 34.743 -20.136 1.00 0.00 H new ATOM 8 N SER A 2 -13.111 32.545 -19.967 1.00 0.00 N ATOM 9 CA SER A 2 -13.712 31.358 -19.370 1.00 0.00 C ATOM 10 C SER A 2 -12.864 30.844 -18.211 1.00 0.00 C ATOM 11 O SER A 2 -11.654 31.066 -18.166 1.00 0.00 O ATOM 12 CB SER A 2 -13.876 30.260 -20.423 1.00 0.00 C ATOM 13 OG SER A 2 -14.419 29.083 -19.851 1.00 0.00 O ATOM 0 H SER A 2 -12.603 32.370 -20.834 1.00 0.00 H new ATOM 0 HA SER A 2 -14.694 31.632 -18.985 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.527 30.613 -21.223 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.909 30.037 -20.874 1.00 0.00 H new ATOM 0 HG SER A 2 -14.516 28.397 -20.544 1.00 0.00 H new ATOM 19 N SER A 3 -13.509 30.157 -17.273 1.00 0.00 N ATOM 20 CA SER A 3 -12.816 29.614 -16.111 1.00 0.00 C ATOM 21 C SER A 3 -12.791 28.090 -16.156 1.00 0.00 C ATOM 22 O SER A 3 -11.750 27.469 -15.946 1.00 0.00 O ATOM 23 CB SER A 3 -13.492 30.086 -14.822 1.00 0.00 C ATOM 24 OG SER A 3 -13.307 31.478 -14.629 1.00 0.00 O ATOM 0 H SER A 3 -14.510 29.964 -17.295 1.00 0.00 H new ATOM 0 HA SER A 3 -11.788 29.977 -16.129 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.557 29.860 -14.863 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.082 29.540 -13.972 1.00 0.00 H new ATOM 0 HG SER A 3 -13.750 31.755 -13.800 1.00 0.00 H new ATOM 30 N GLY A 4 -13.946 27.492 -16.433 1.00 0.00 N ATOM 31 CA GLY A 4 -14.035 26.046 -16.501 1.00 0.00 C ATOM 32 C GLY A 4 -14.126 25.405 -15.130 1.00 0.00 C ATOM 33 O GLY A 4 -15.219 25.204 -14.602 1.00 0.00 O ATOM 0 H GLY A 4 -14.822 27.984 -16.611 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.910 25.766 -17.088 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.162 25.656 -17.024 1.00 0.00 H new ATOM 37 N SER A 5 -12.973 25.082 -14.553 1.00 0.00 N ATOM 38 CA SER A 5 -12.926 24.455 -13.237 1.00 0.00 C ATOM 39 C SER A 5 -11.601 24.751 -12.541 1.00 0.00 C ATOM 40 O SER A 5 -10.594 25.028 -13.191 1.00 0.00 O ATOM 41 CB SER A 5 -13.123 22.943 -13.362 1.00 0.00 C ATOM 42 OG SER A 5 -14.447 22.633 -13.763 1.00 0.00 O ATOM 0 H SER A 5 -12.059 25.244 -14.976 1.00 0.00 H new ATOM 0 HA SER A 5 -13.734 24.871 -12.635 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.416 22.540 -14.087 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.908 22.465 -12.407 1.00 0.00 H new ATOM 0 HG SER A 5 -14.932 23.462 -13.959 1.00 0.00 H new ATOM 48 N SER A 6 -11.611 24.690 -11.213 1.00 0.00 N ATOM 49 CA SER A 6 -10.412 24.954 -10.427 1.00 0.00 C ATOM 50 C SER A 6 -9.950 23.695 -9.699 1.00 0.00 C ATOM 51 O SER A 6 -10.659 23.163 -8.846 1.00 0.00 O ATOM 52 CB SER A 6 -10.675 26.073 -9.417 1.00 0.00 C ATOM 53 OG SER A 6 -11.780 25.760 -8.586 1.00 0.00 O ATOM 0 H SER A 6 -12.436 24.460 -10.659 1.00 0.00 H new ATOM 0 HA SER A 6 -9.622 25.268 -11.110 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.788 26.230 -8.804 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.866 27.007 -9.946 1.00 0.00 H new ATOM 0 HG SER A 6 -11.868 24.787 -8.511 1.00 0.00 H new ATOM 59 N GLY A 7 -8.756 23.224 -10.044 1.00 0.00 N ATOM 60 CA GLY A 7 -8.219 22.031 -9.416 1.00 0.00 C ATOM 61 C GLY A 7 -8.438 20.786 -10.252 1.00 0.00 C ATOM 62 O GLY A 7 -9.228 19.916 -9.886 1.00 0.00 O ATOM 0 H GLY A 7 -8.151 23.647 -10.747 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.151 22.165 -9.243 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.686 21.896 -8.440 1.00 0.00 H new ATOM 66 N MET A 8 -7.740 20.702 -11.379 1.00 0.00 N ATOM 67 CA MET A 8 -7.863 19.554 -12.270 1.00 0.00 C ATOM 68 C MET A 8 -6.977 18.404 -11.801 1.00 0.00 C ATOM 69 O MET A 8 -5.756 18.450 -11.945 1.00 0.00 O ATOM 70 CB MET A 8 -7.492 19.949 -13.700 1.00 0.00 C ATOM 71 CG MET A 8 -8.560 20.773 -14.400 1.00 0.00 C ATOM 72 SD MET A 8 -9.773 19.752 -15.260 1.00 0.00 S ATOM 73 CE MET A 8 -8.954 19.507 -16.834 1.00 0.00 C ATOM 0 H MET A 8 -7.083 21.415 -11.697 1.00 0.00 H new ATOM 0 HA MET A 8 -8.901 19.221 -12.251 1.00 0.00 H new ATOM 0 HB2 MET A 8 -6.561 20.516 -13.682 1.00 0.00 H new ATOM 0 HB3 MET A 8 -7.303 19.046 -14.280 1.00 0.00 H new ATOM 0 HG2 MET A 8 -9.071 21.397 -13.667 1.00 0.00 H new ATOM 0 HG3 MET A 8 -8.085 21.445 -15.114 1.00 0.00 H new ATOM 0 HE1 MET A 8 -9.582 18.892 -17.479 1.00 0.00 H new ATOM 0 HE2 MET A 8 -8.782 20.473 -17.309 1.00 0.00 H new ATOM 0 HE3 MET A 8 -7.999 19.007 -16.673 1.00 0.00 H new ATOM 83 N GLY A 9 -7.600 17.373 -11.239 1.00 0.00 N ATOM 84 CA GLY A 9 -6.852 16.227 -10.757 1.00 0.00 C ATOM 85 C GLY A 9 -7.643 15.391 -9.770 1.00 0.00 C ATOM 86 O GLY A 9 -7.760 15.749 -8.599 1.00 0.00 O ATOM 0 H GLY A 9 -8.610 17.311 -11.109 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.561 15.605 -11.603 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.933 16.571 -10.283 1.00 0.00 H new ATOM 90 N GLU A 10 -8.188 14.276 -10.245 1.00 0.00 N ATOM 91 CA GLU A 10 -8.974 13.389 -9.395 1.00 0.00 C ATOM 92 C GLU A 10 -8.151 12.180 -8.961 1.00 0.00 C ATOM 93 O GLU A 10 -8.231 11.110 -9.565 1.00 0.00 O ATOM 94 CB GLU A 10 -10.233 12.925 -10.130 1.00 0.00 C ATOM 95 CG GLU A 10 -9.962 12.397 -11.529 1.00 0.00 C ATOM 96 CD GLU A 10 -11.192 11.788 -12.172 1.00 0.00 C ATOM 97 OE1 GLU A 10 -12.121 11.404 -11.431 1.00 0.00 O ATOM 98 OE2 GLU A 10 -11.226 11.696 -13.417 1.00 0.00 O ATOM 0 H GLU A 10 -8.100 13.965 -11.213 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.266 13.946 -8.505 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.719 12.145 -9.544 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.933 13.758 -10.194 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.594 13.210 -12.155 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.172 11.648 -11.483 1.00 0.00 H new ATOM 105 N LYS A 11 -7.358 12.358 -7.910 1.00 0.00 N ATOM 106 CA LYS A 11 -6.519 11.283 -7.393 1.00 0.00 C ATOM 107 C LYS A 11 -7.354 10.048 -7.069 1.00 0.00 C ATOM 108 O LYS A 11 -7.966 9.961 -6.004 1.00 0.00 O ATOM 109 CB LYS A 11 -5.772 11.748 -6.141 1.00 0.00 C ATOM 110 CG LYS A 11 -4.896 10.673 -5.520 1.00 0.00 C ATOM 111 CD LYS A 11 -3.830 11.274 -4.620 1.00 0.00 C ATOM 112 CE LYS A 11 -2.648 11.792 -5.425 1.00 0.00 C ATOM 113 NZ LYS A 11 -1.526 12.226 -4.547 1.00 0.00 N ATOM 0 H LYS A 11 -7.279 13.237 -7.399 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.795 11.019 -8.164 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.152 12.607 -6.396 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.497 12.087 -5.401 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.515 9.986 -4.943 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.421 10.089 -6.308 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.261 12.089 -4.038 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.486 10.522 -3.909 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.299 11.011 -6.101 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.969 12.630 -6.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.740 12.572 -5.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.851 12.989 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.202 11.421 -3.974 1.00 0.00 H new ATOM 127 N THR A 12 -7.376 9.094 -7.995 1.00 0.00 N ATOM 128 CA THR A 12 -8.136 7.865 -7.808 1.00 0.00 C ATOM 129 C THR A 12 -7.458 6.689 -8.503 1.00 0.00 C ATOM 130 O THR A 12 -7.279 6.695 -9.721 1.00 0.00 O ATOM 131 CB THR A 12 -9.572 8.005 -8.345 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.549 8.544 -9.672 1.00 0.00 O ATOM 133 CG2 THR A 12 -10.402 8.904 -7.441 1.00 0.00 C ATOM 0 H THR A 12 -6.876 9.150 -8.882 1.00 0.00 H new ATOM 0 HA THR A 12 -8.174 7.677 -6.735 1.00 0.00 H new ATOM 0 HB THR A 12 -10.028 7.015 -8.364 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.209 9.463 -9.646 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.413 8.988 -7.840 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.442 8.476 -6.439 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.947 9.893 -7.395 1.00 0.00 H new ATOM 141 N TRP A 13 -7.085 5.682 -7.722 1.00 0.00 N ATOM 142 CA TRP A 13 -6.427 4.498 -8.263 1.00 0.00 C ATOM 143 C TRP A 13 -7.228 3.239 -7.949 1.00 0.00 C ATOM 144 O TRP A 13 -7.044 2.619 -6.901 1.00 0.00 O ATOM 145 CB TRP A 13 -5.012 4.372 -7.697 1.00 0.00 C ATOM 146 CG TRP A 13 -4.228 5.647 -7.768 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.655 6.316 -6.724 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.933 6.408 -8.945 1.00 0.00 C ATOM 149 NE1 TRP A 13 -3.021 7.446 -7.181 1.00 0.00 N ATOM 150 CE2 TRP A 13 -3.177 7.525 -8.540 1.00 0.00 C ATOM 151 CE3 TRP A 13 -4.233 6.253 -10.301 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.719 8.480 -9.443 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.777 7.202 -11.196 1.00 0.00 C ATOM 154 CH2 TRP A 13 -3.026 8.304 -10.765 1.00 0.00 C ATOM 0 H TRP A 13 -7.227 5.661 -6.712 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.369 4.608 -9.346 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -5.072 4.048 -6.658 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.478 3.595 -8.243 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.695 6.003 -5.691 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.516 8.117 -6.602 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.811 5.407 -10.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -2.141 9.330 -9.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -4.003 7.093 -12.246 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.683 9.028 -11.490 1.00 0.00 H new ATOM 165 N LYS A 14 -8.117 2.865 -8.863 1.00 0.00 N ATOM 166 CA LYS A 14 -8.946 1.678 -8.684 1.00 0.00 C ATOM 167 C LYS A 14 -8.190 0.420 -9.098 1.00 0.00 C ATOM 168 O LYS A 14 -7.557 0.382 -10.154 1.00 0.00 O ATOM 169 CB LYS A 14 -10.234 1.804 -9.500 1.00 0.00 C ATOM 170 CG LYS A 14 -11.245 2.764 -8.897 1.00 0.00 C ATOM 171 CD LYS A 14 -10.983 4.196 -9.335 1.00 0.00 C ATOM 172 CE LYS A 14 -12.256 5.028 -9.309 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.162 4.691 -10.442 1.00 0.00 N ATOM 0 H LYS A 14 -8.282 3.367 -9.736 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.199 1.597 -7.627 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.985 2.138 -10.507 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.692 0.819 -9.595 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.251 2.469 -9.195 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.204 2.702 -7.810 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.238 4.648 -8.680 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.565 4.199 -10.342 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.778 4.864 -8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.999 6.086 -9.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.903 5.416 -10.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.615 4.657 -11.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.601 3.764 -10.271 1.00 0.00 H new ATOM 187 N CYS A 15 -8.261 -0.610 -8.261 1.00 0.00 N ATOM 188 CA CYS A 15 -7.584 -1.871 -8.539 1.00 0.00 C ATOM 189 C CYS A 15 -8.027 -2.439 -9.885 1.00 0.00 C ATOM 190 O CYS A 15 -8.800 -1.814 -10.610 1.00 0.00 O ATOM 191 CB CYS A 15 -7.868 -2.882 -7.427 1.00 0.00 C ATOM 192 SG CYS A 15 -6.520 -4.074 -7.145 1.00 0.00 S ATOM 0 H CYS A 15 -8.781 -0.596 -7.384 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.512 -1.679 -8.580 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -8.061 -2.342 -6.500 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.778 -3.430 -7.672 1.00 0.00 H new ATOM 197 N ARG A 16 -7.530 -3.628 -10.210 1.00 0.00 N ATOM 198 CA ARG A 16 -7.873 -4.281 -11.468 1.00 0.00 C ATOM 199 C ARG A 16 -8.680 -5.552 -11.218 1.00 0.00 C ATOM 200 O ARG A 16 -9.253 -6.125 -12.144 1.00 0.00 O ATOM 201 CB ARG A 16 -6.605 -4.616 -12.255 1.00 0.00 C ATOM 202 CG ARG A 16 -5.599 -5.440 -11.468 1.00 0.00 C ATOM 203 CD ARG A 16 -5.937 -6.922 -11.512 1.00 0.00 C ATOM 204 NE ARG A 16 -4.742 -7.759 -11.430 1.00 0.00 N ATOM 205 CZ ARG A 16 -4.681 -9.001 -11.896 1.00 0.00 C ATOM 206 NH1 ARG A 16 -5.742 -9.548 -12.473 1.00 0.00 N ATOM 207 NH2 ARG A 16 -3.558 -9.699 -11.784 1.00 0.00 N ATOM 0 H ARG A 16 -6.889 -4.159 -9.620 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.484 -3.592 -12.052 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.881 -5.161 -13.158 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.131 -3.688 -12.575 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.600 -5.281 -11.874 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.580 -5.101 -10.432 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.607 -7.166 -10.688 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.473 -7.144 -12.435 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.909 -7.368 -10.991 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.607 -9.015 -12.560 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.693 -10.502 -12.830 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.740 -9.282 -11.340 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.513 -10.653 -12.142 1.00 0.00 H new ATOM 221 N GLU A 17 -8.720 -5.985 -9.962 1.00 0.00 N ATOM 222 CA GLU A 17 -9.456 -7.188 -9.592 1.00 0.00 C ATOM 223 C GLU A 17 -10.641 -6.846 -8.694 1.00 0.00 C ATOM 224 O GLU A 17 -11.795 -6.894 -9.122 1.00 0.00 O ATOM 225 CB GLU A 17 -8.533 -8.179 -8.882 1.00 0.00 C ATOM 226 CG GLU A 17 -7.891 -9.191 -9.817 1.00 0.00 C ATOM 227 CD GLU A 17 -8.714 -10.457 -9.959 1.00 0.00 C ATOM 228 OE1 GLU A 17 -9.955 -10.353 -10.039 1.00 0.00 O ATOM 229 OE2 GLU A 17 -8.115 -11.552 -9.991 1.00 0.00 O ATOM 0 H GLU A 17 -8.252 -5.521 -9.184 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.835 -7.646 -10.505 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.749 -7.626 -8.365 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.103 -8.711 -8.120 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.755 -8.738 -10.799 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.899 -9.447 -9.444 1.00 0.00 H new ATOM 236 N CYS A 18 -10.348 -6.501 -7.444 1.00 0.00 N ATOM 237 CA CYS A 18 -11.388 -6.151 -6.483 1.00 0.00 C ATOM 238 C CYS A 18 -11.929 -4.750 -6.752 1.00 0.00 C ATOM 239 O CYS A 18 -12.967 -4.361 -6.217 1.00 0.00 O ATOM 240 CB CYS A 18 -10.841 -6.234 -5.057 1.00 0.00 C ATOM 241 SG CYS A 18 -9.294 -5.307 -4.799 1.00 0.00 S ATOM 0 H CYS A 18 -9.399 -6.456 -7.073 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.205 -6.863 -6.594 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.597 -5.858 -4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.671 -7.281 -4.805 1.00 0.00 H new ATOM 246 N ASP A 19 -11.218 -3.998 -7.585 1.00 0.00 N ATOM 247 CA ASP A 19 -11.627 -2.640 -7.927 1.00 0.00 C ATOM 248 C ASP A 19 -11.615 -1.742 -6.693 1.00 0.00 C ATOM 249 O ASP A 19 -12.456 -0.855 -6.552 1.00 0.00 O ATOM 250 CB ASP A 19 -13.021 -2.647 -8.555 1.00 0.00 C ATOM 251 CG ASP A 19 -12.977 -2.808 -10.062 1.00 0.00 C ATOM 252 OD1 ASP A 19 -12.414 -3.818 -10.534 1.00 0.00 O ATOM 253 OD2 ASP A 19 -13.504 -1.924 -10.769 1.00 0.00 O ATOM 0 H ASP A 19 -10.356 -4.305 -8.036 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.914 -2.243 -8.650 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.607 -3.458 -8.123 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.533 -1.717 -8.307 1.00 0.00 H new ATOM 258 N MET A 20 -10.658 -1.981 -5.803 1.00 0.00 N ATOM 259 CA MET A 20 -10.538 -1.193 -4.582 1.00 0.00 C ATOM 260 C MET A 20 -9.905 0.164 -4.870 1.00 0.00 C ATOM 261 O MET A 20 -9.170 0.322 -5.846 1.00 0.00 O ATOM 262 CB MET A 20 -9.704 -1.947 -3.543 1.00 0.00 C ATOM 263 CG MET A 20 -10.104 -1.646 -2.108 1.00 0.00 C ATOM 264 SD MET A 20 -8.863 -2.181 -0.914 1.00 0.00 S ATOM 265 CE MET A 20 -9.202 -3.938 -0.838 1.00 0.00 C ATOM 0 H MET A 20 -9.955 -2.713 -5.904 1.00 0.00 H new ATOM 0 HA MET A 20 -11.540 -1.030 -4.185 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.799 -3.018 -3.721 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.653 -1.693 -3.679 1.00 0.00 H new ATOM 0 HG2 MET A 20 -10.270 -0.574 -1.998 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.051 -2.139 -1.888 1.00 0.00 H new ATOM 0 HE1 MET A 20 -8.513 -4.411 -0.138 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.227 -4.097 -0.502 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.072 -4.377 -1.827 1.00 0.00 H new ATOM 275 N CYS A 21 -10.195 1.140 -4.017 1.00 0.00 N ATOM 276 CA CYS A 21 -9.655 2.485 -4.181 1.00 0.00 C ATOM 277 C CYS A 21 -8.441 2.697 -3.282 1.00 0.00 C ATOM 278 O CYS A 21 -8.439 2.294 -2.119 1.00 0.00 O ATOM 279 CB CYS A 21 -10.726 3.530 -3.867 1.00 0.00 C ATOM 280 SG CYS A 21 -11.188 3.611 -2.120 1.00 0.00 S ATOM 0 H CYS A 21 -10.801 1.025 -3.205 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.341 2.599 -5.218 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.366 4.509 -4.183 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.616 3.312 -4.457 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.239 3.096 -1.396 1.00 0.00 H new ATOM 286 N PHE A 22 -7.409 3.331 -3.830 1.00 0.00 N ATOM 287 CA PHE A 22 -6.187 3.594 -3.079 1.00 0.00 C ATOM 288 C PHE A 22 -5.705 5.024 -3.308 1.00 0.00 C ATOM 289 O PHE A 22 -5.560 5.467 -4.447 1.00 0.00 O ATOM 290 CB PHE A 22 -5.092 2.604 -3.481 1.00 0.00 C ATOM 291 CG PHE A 22 -5.513 1.167 -3.367 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.206 0.550 -4.396 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.215 0.432 -2.231 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.594 -0.772 -4.295 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.599 -0.891 -2.124 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.291 -1.494 -3.157 1.00 0.00 C ATOM 0 H PHE A 22 -7.395 3.672 -4.791 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.408 3.469 -2.019 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.790 2.806 -4.509 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.216 2.769 -2.854 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.446 1.110 -5.288 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.676 0.899 -1.420 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.134 -1.240 -5.105 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.359 -1.453 -1.234 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.594 -2.527 -3.075 1.00 0.00 H new ATOM 306 N SER A 23 -5.460 5.741 -2.216 1.00 0.00 N ATOM 307 CA SER A 23 -4.998 7.122 -2.296 1.00 0.00 C ATOM 308 C SER A 23 -3.566 7.187 -2.818 1.00 0.00 C ATOM 309 O SER A 23 -3.218 8.074 -3.597 1.00 0.00 O ATOM 310 CB SER A 23 -5.084 7.792 -0.923 1.00 0.00 C ATOM 311 OG SER A 23 -6.363 8.366 -0.715 1.00 0.00 O ATOM 0 H SER A 23 -5.574 5.389 -1.266 1.00 0.00 H new ATOM 0 HA SER A 23 -5.645 7.655 -2.993 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.880 7.058 -0.143 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.318 8.564 -0.843 1.00 0.00 H new ATOM 0 HG SER A 23 -6.393 8.786 0.170 1.00 0.00 H new ATOM 317 N GLN A 24 -2.741 6.241 -2.382 1.00 0.00 N ATOM 318 CA GLN A 24 -1.346 6.190 -2.804 1.00 0.00 C ATOM 319 C GLN A 24 -1.163 5.216 -3.963 1.00 0.00 C ATOM 320 O GLN A 24 -1.007 4.013 -3.757 1.00 0.00 O ATOM 321 CB GLN A 24 -0.451 5.782 -1.633 1.00 0.00 C ATOM 322 CG GLN A 24 -1.166 4.946 -0.584 1.00 0.00 C ATOM 323 CD GLN A 24 -0.256 4.539 0.558 1.00 0.00 C ATOM 324 OE1 GLN A 24 0.926 4.885 0.578 1.00 0.00 O ATOM 325 NE2 GLN A 24 -0.802 3.799 1.516 1.00 0.00 N ATOM 0 H GLN A 24 -3.014 5.500 -1.737 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.059 7.186 -3.142 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.400 5.219 -2.016 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.053 6.680 -1.161 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.009 5.511 -0.188 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.575 4.052 -1.054 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.786 3.535 1.459 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.238 3.494 2.309 1.00 0.00 H new ATOM 334 N ALA A 25 -1.183 5.744 -5.183 1.00 0.00 N ATOM 335 CA ALA A 25 -1.018 4.921 -6.374 1.00 0.00 C ATOM 336 C ALA A 25 0.072 3.874 -6.171 1.00 0.00 C ATOM 337 O ALA A 25 0.018 2.788 -6.749 1.00 0.00 O ATOM 338 CB ALA A 25 -0.695 5.794 -7.578 1.00 0.00 C ATOM 0 H ALA A 25 -1.312 6.738 -5.372 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.957 4.399 -6.558 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.574 5.166 -8.461 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.508 6.501 -7.744 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.229 6.341 -7.393 1.00 0.00 H new ATOM 344 N SER A 26 1.060 4.207 -5.347 1.00 0.00 N ATOM 345 CA SER A 26 2.165 3.296 -5.071 1.00 0.00 C ATOM 346 C SER A 26 1.684 2.080 -4.285 1.00 0.00 C ATOM 347 O SER A 26 1.998 0.941 -4.628 1.00 0.00 O ATOM 348 CB SER A 26 3.267 4.018 -4.293 1.00 0.00 C ATOM 349 OG SER A 26 2.758 4.589 -3.100 1.00 0.00 O ATOM 0 H SER A 26 1.118 5.101 -4.859 1.00 0.00 H new ATOM 0 HA SER A 26 2.568 2.954 -6.024 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.066 3.317 -4.052 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.705 4.798 -4.916 1.00 0.00 H new ATOM 0 HG SER A 26 3.482 5.043 -2.620 1.00 0.00 H new ATOM 355 N SER A 27 0.920 2.332 -3.227 1.00 0.00 N ATOM 356 CA SER A 27 0.397 1.260 -2.388 1.00 0.00 C ATOM 357 C SER A 27 -0.371 0.241 -3.225 1.00 0.00 C ATOM 358 O SER A 27 -0.197 -0.968 -3.066 1.00 0.00 O ATOM 359 CB SER A 27 -0.512 1.832 -1.299 1.00 0.00 C ATOM 360 OG SER A 27 -0.837 0.846 -0.336 1.00 0.00 O ATOM 0 H SER A 27 0.649 3.270 -2.930 1.00 0.00 H new ATOM 0 HA SER A 27 1.241 0.756 -1.918 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.017 2.672 -0.811 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.426 2.219 -1.750 1.00 0.00 H new ATOM 0 HG SER A 27 -1.417 1.237 0.350 1.00 0.00 H new ATOM 366 N LEU A 28 -1.222 0.738 -4.116 1.00 0.00 N ATOM 367 CA LEU A 28 -2.018 -0.127 -4.979 1.00 0.00 C ATOM 368 C LEU A 28 -1.130 -1.120 -5.723 1.00 0.00 C ATOM 369 O LEU A 28 -1.325 -2.332 -5.631 1.00 0.00 O ATOM 370 CB LEU A 28 -2.815 0.712 -5.980 1.00 0.00 C ATOM 371 CG LEU A 28 -3.473 -0.057 -7.126 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.718 -0.782 -6.637 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.818 0.884 -8.271 1.00 0.00 C ATOM 0 H LEU A 28 -1.378 1.736 -4.260 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.711 -0.687 -4.351 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.592 1.249 -5.436 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.149 1.461 -6.407 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.765 -0.800 -7.493 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.173 -1.324 -7.466 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.444 -1.485 -5.851 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.430 -0.057 -6.243 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.285 0.319 -9.078 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.508 1.650 -7.917 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.908 1.358 -8.640 1.00 0.00 H new ATOM 385 N ARG A 29 -0.155 -0.597 -6.459 1.00 0.00 N ATOM 386 CA ARG A 29 0.763 -1.437 -7.218 1.00 0.00 C ATOM 387 C ARG A 29 1.186 -2.656 -6.403 1.00 0.00 C ATOM 388 O ARG A 29 1.180 -3.782 -6.901 1.00 0.00 O ATOM 389 CB ARG A 29 1.998 -0.635 -7.633 1.00 0.00 C ATOM 390 CG ARG A 29 1.835 0.092 -8.958 1.00 0.00 C ATOM 391 CD ARG A 29 3.167 0.615 -9.473 1.00 0.00 C ATOM 392 NE ARG A 29 2.992 1.625 -10.514 1.00 0.00 N ATOM 393 CZ ARG A 29 3.912 1.901 -11.432 1.00 0.00 C ATOM 394 NH1 ARG A 29 5.064 1.245 -11.439 1.00 0.00 N ATOM 395 NH2 ARG A 29 3.679 2.834 -12.347 1.00 0.00 N ATOM 0 H ARG A 29 0.019 0.404 -6.546 1.00 0.00 H new ATOM 0 HA ARG A 29 0.244 -1.782 -8.112 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.227 0.093 -6.855 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.852 -1.308 -7.700 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.399 -0.584 -9.694 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.139 0.922 -8.836 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.734 1.042 -8.645 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.754 -0.214 -9.867 1.00 0.00 H new ATOM 0 HE ARG A 29 2.116 2.147 -10.537 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.246 0.526 -10.738 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.768 1.459 -12.145 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.793 3.340 -12.346 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.386 3.045 -13.051 1.00 0.00 H new ATOM 409 N LEU A 30 1.552 -2.423 -5.147 1.00 0.00 N ATOM 410 CA LEU A 30 1.978 -3.501 -4.262 1.00 0.00 C ATOM 411 C LEU A 30 0.785 -4.336 -3.807 1.00 0.00 C ATOM 412 O LEU A 30 0.865 -5.562 -3.732 1.00 0.00 O ATOM 413 CB LEU A 30 2.709 -2.930 -3.046 1.00 0.00 C ATOM 414 CG LEU A 30 2.928 -3.895 -1.880 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.089 -4.833 -2.174 1.00 0.00 C ATOM 416 CD2 LEU A 30 3.174 -3.127 -0.590 1.00 0.00 C ATOM 0 H LEU A 30 1.562 -1.497 -4.719 1.00 0.00 H new ATOM 0 HA LEU A 30 2.659 -4.146 -4.817 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.681 -2.560 -3.372 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.147 -2.071 -2.680 1.00 0.00 H new ATOM 0 HG LEU A 30 2.026 -4.494 -1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.230 -5.512 -1.333 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.872 -5.409 -3.074 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.998 -4.251 -2.326 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.328 -3.830 0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.060 -2.502 -0.702 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.311 -2.498 -0.371 1.00 0.00 H new ATOM 428 N HIS A 31 -0.321 -3.663 -3.506 1.00 0.00 N ATOM 429 CA HIS A 31 -1.532 -4.342 -3.061 1.00 0.00 C ATOM 430 C HIS A 31 -1.871 -5.509 -3.984 1.00 0.00 C ATOM 431 O HIS A 31 -2.112 -6.625 -3.525 1.00 0.00 O ATOM 432 CB HIS A 31 -2.704 -3.361 -3.011 1.00 0.00 C ATOM 433 CG HIS A 31 -4.043 -4.020 -3.133 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.659 -4.672 -2.086 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.886 -4.125 -4.187 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.822 -5.150 -2.491 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.984 -4.831 -3.762 1.00 0.00 N ATOM 0 H HIS A 31 -0.403 -2.648 -3.562 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.352 -4.733 -2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.665 -2.808 -2.072 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.592 -2.633 -3.814 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.276 -4.770 -1.146 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.725 -3.727 -5.178 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.521 -5.707 -1.885 1.00 0.00 H new ATOM 445 N GLN A 32 -1.886 -5.243 -5.286 1.00 0.00 N ATOM 446 CA GLN A 32 -2.196 -6.271 -6.272 1.00 0.00 C ATOM 447 C GLN A 32 -1.662 -7.629 -5.829 1.00 0.00 C ATOM 448 O GLN A 32 -2.283 -8.662 -6.077 1.00 0.00 O ATOM 449 CB GLN A 32 -1.606 -5.898 -7.633 1.00 0.00 C ATOM 450 CG GLN A 32 -2.548 -5.080 -8.501 1.00 0.00 C ATOM 451 CD GLN A 32 -2.268 -5.245 -9.982 1.00 0.00 C ATOM 452 OE1 GLN A 32 -2.331 -6.352 -10.518 1.00 0.00 O ATOM 453 NE2 GLN A 32 -1.958 -4.142 -10.653 1.00 0.00 N ATOM 0 H GLN A 32 -1.687 -4.324 -5.682 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.280 -6.338 -6.360 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.686 -5.334 -7.479 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.335 -6.810 -8.165 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.576 -5.377 -8.294 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.460 -4.027 -8.234 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.917 -3.245 -10.169 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.761 -4.192 -11.653 1.00 0.00 H new ATOM 462 N ASN A 33 -0.507 -7.620 -5.172 1.00 0.00 N ATOM 463 CA ASN A 33 0.112 -8.851 -4.695 1.00 0.00 C ATOM 464 C ASN A 33 -0.918 -9.749 -4.015 1.00 0.00 C ATOM 465 O ASN A 33 -1.041 -10.929 -4.342 1.00 0.00 O ATOM 466 CB ASN A 33 1.248 -8.532 -3.722 1.00 0.00 C ATOM 467 CG ASN A 33 2.550 -8.221 -4.435 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.538 -7.182 -5.261 1.00 0.00 O flip ATOM 469 ND2 ASN A 33 3.554 -8.908 -4.245 1.00 0.00 N flip ATOM 0 H ASN A 33 0.020 -6.773 -4.958 1.00 0.00 H new ATOM 0 HA ASN A 33 0.519 -9.381 -5.556 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.964 -7.681 -3.103 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.397 -9.379 -3.052 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.517 -9.698 -3.601 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.423 -8.687 -4.732 1.00 0.00 H new ATOM 476 N VAL A 34 -1.656 -9.181 -3.067 1.00 0.00 N ATOM 477 CA VAL A 34 -2.677 -9.928 -2.342 1.00 0.00 C ATOM 478 C VAL A 34 -3.451 -10.850 -3.277 1.00 0.00 C ATOM 479 O VAL A 34 -3.935 -11.905 -2.866 1.00 0.00 O ATOM 480 CB VAL A 34 -3.667 -8.984 -1.634 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.957 -8.173 -0.561 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.345 -8.070 -2.643 1.00 0.00 C ATOM 0 H VAL A 34 -1.566 -8.206 -2.783 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.159 -10.527 -1.593 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.435 -9.587 -1.151 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.672 -7.512 -0.072 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.523 -8.847 0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.167 -7.578 -1.018 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.041 -7.410 -2.126 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.592 -7.473 -3.156 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.889 -8.672 -3.371 1.00 0.00 H new ATOM 492 N HIS A 35 -3.565 -10.445 -4.538 1.00 0.00 N ATOM 493 CA HIS A 35 -4.280 -11.236 -5.533 1.00 0.00 C ATOM 494 C HIS A 35 -3.417 -12.391 -6.032 1.00 0.00 C ATOM 495 O HIS A 35 -3.879 -13.528 -6.132 1.00 0.00 O ATOM 496 CB HIS A 35 -4.702 -10.354 -6.709 1.00 0.00 C ATOM 497 CG HIS A 35 -5.655 -9.264 -6.328 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.700 -9.451 -5.448 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.717 -7.968 -6.713 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.364 -8.318 -5.308 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.788 -7.402 -6.065 1.00 0.00 N ATOM 0 H HIS A 35 -3.172 -9.574 -4.895 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.171 -11.650 -5.060 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.813 -9.909 -7.156 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.164 -10.979 -7.474 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.925 -10.328 -4.978 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.049 -7.471 -7.401 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.230 -8.166 -4.681 1.00 0.00 H new ATOM 509 N VAL A 36 -2.160 -12.092 -6.345 1.00 0.00 N ATOM 510 CA VAL A 36 -1.232 -13.105 -6.834 1.00 0.00 C ATOM 511 C VAL A 36 -1.392 -14.412 -6.067 1.00 0.00 C ATOM 512 O VAL A 36 -0.961 -14.529 -4.920 1.00 0.00 O ATOM 513 CB VAL A 36 0.229 -12.630 -6.718 1.00 0.00 C ATOM 514 CG1 VAL A 36 1.183 -13.721 -7.180 1.00 0.00 C ATOM 515 CG2 VAL A 36 0.439 -11.353 -7.516 1.00 0.00 C ATOM 0 H VAL A 36 -1.761 -11.156 -6.269 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.470 -13.272 -7.885 1.00 0.00 H new ATOM 0 HB VAL A 36 0.441 -12.415 -5.671 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.210 -13.368 -7.091 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.049 -14.608 -6.560 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.974 -13.971 -8.220 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.476 -11.032 -7.423 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.209 -11.538 -8.565 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.218 -10.572 -7.133 1.00 0.00 H new ATOM 525 N GLY A 37 -2.016 -15.396 -6.708 1.00 0.00 N ATOM 526 CA GLY A 37 -2.222 -16.684 -6.072 1.00 0.00 C ATOM 527 C GLY A 37 -3.576 -17.281 -6.398 1.00 0.00 C ATOM 528 O GLY A 37 -4.249 -17.824 -5.522 1.00 0.00 O ATOM 0 H GLY A 37 -2.383 -15.324 -7.657 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.439 -17.372 -6.390 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.128 -16.572 -4.992 1.00 0.00 H new ATOM 532 N GLU A 38 -3.978 -17.180 -7.661 1.00 0.00 N ATOM 533 CA GLU A 38 -5.262 -17.713 -8.099 1.00 0.00 C ATOM 534 C GLU A 38 -5.193 -19.228 -8.268 1.00 0.00 C ATOM 535 O GLU A 38 -4.121 -19.791 -8.493 1.00 0.00 O ATOM 536 CB GLU A 38 -5.689 -17.061 -9.415 1.00 0.00 C ATOM 537 CG GLU A 38 -7.104 -17.415 -9.840 1.00 0.00 C ATOM 538 CD GLU A 38 -7.672 -16.436 -10.849 1.00 0.00 C ATOM 539 OE1 GLU A 38 -7.187 -16.422 -12.000 1.00 0.00 O ATOM 540 OE2 GLU A 38 -8.601 -15.684 -10.488 1.00 0.00 O ATOM 0 H GLU A 38 -3.433 -16.734 -8.399 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.002 -17.483 -7.332 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.608 -15.978 -9.317 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.997 -17.362 -10.201 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.111 -18.417 -10.268 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.748 -17.440 -8.961 1.00 0.00 H new ATOM 547 N LYS A 39 -6.344 -19.883 -8.159 1.00 0.00 N ATOM 548 CA LYS A 39 -6.417 -21.332 -8.300 1.00 0.00 C ATOM 549 C LYS A 39 -7.571 -21.733 -9.213 1.00 0.00 C ATOM 550 O LYS A 39 -8.527 -20.982 -9.411 1.00 0.00 O ATOM 551 CB LYS A 39 -6.584 -21.991 -6.929 1.00 0.00 C ATOM 552 CG LYS A 39 -5.283 -22.133 -6.159 1.00 0.00 C ATOM 553 CD LYS A 39 -4.494 -23.348 -6.616 1.00 0.00 C ATOM 554 CE LYS A 39 -5.112 -24.640 -6.103 1.00 0.00 C ATOM 555 NZ LYS A 39 -4.463 -25.840 -6.700 1.00 0.00 N ATOM 0 H LYS A 39 -7.240 -19.432 -7.973 1.00 0.00 H new ATOM 0 HA LYS A 39 -5.485 -21.675 -8.750 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.285 -21.403 -6.336 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.027 -22.978 -7.061 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.680 -21.235 -6.293 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.497 -22.217 -5.094 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.455 -23.369 -7.705 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.466 -23.270 -6.262 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.021 -24.680 -5.018 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.177 -24.650 -6.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.912 -26.700 -6.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.571 -25.815 -7.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.452 -25.844 -6.458 1.00 0.00 H new ATOM 569 N PRO A 40 -7.484 -22.944 -9.782 1.00 0.00 N ATOM 570 CA PRO A 40 -8.514 -23.472 -10.682 1.00 0.00 C ATOM 571 C PRO A 40 -9.811 -23.801 -9.949 1.00 0.00 C ATOM 572 O PRO A 40 -9.869 -23.754 -8.720 1.00 0.00 O ATOM 573 CB PRO A 40 -7.878 -24.747 -11.240 1.00 0.00 C ATOM 574 CG PRO A 40 -6.892 -25.164 -10.204 1.00 0.00 C ATOM 575 CD PRO A 40 -6.374 -23.892 -9.590 1.00 0.00 C ATOM 0 HA PRO A 40 -8.795 -22.749 -11.448 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -8.626 -25.521 -11.409 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -7.391 -24.560 -12.197 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -7.361 -25.798 -9.451 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.081 -25.742 -10.647 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.136 -24.023 -8.535 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -5.464 -23.550 -10.082 1.00 0.00 H new ATOM 583 N SER A 41 -10.847 -24.135 -10.711 1.00 0.00 N ATOM 584 CA SER A 41 -12.144 -24.469 -10.133 1.00 0.00 C ATOM 585 C SER A 41 -12.609 -25.845 -10.601 1.00 0.00 C ATOM 586 O SER A 41 -13.344 -25.964 -11.580 1.00 0.00 O ATOM 587 CB SER A 41 -13.182 -23.411 -10.513 1.00 0.00 C ATOM 588 OG SER A 41 -12.844 -22.146 -9.970 1.00 0.00 O ATOM 0 H SER A 41 -10.814 -24.182 -11.729 1.00 0.00 H new ATOM 0 HA SER A 41 -12.037 -24.490 -9.048 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.250 -23.338 -11.598 1.00 0.00 H new ATOM 0 HB3 SER A 41 -14.164 -23.715 -10.151 1.00 0.00 H new ATOM 0 HG SER A 41 -13.522 -21.487 -10.229 1.00 0.00 H new ATOM 594 N GLY A 42 -12.173 -26.882 -9.892 1.00 0.00 N ATOM 595 CA GLY A 42 -12.554 -28.236 -10.249 1.00 0.00 C ATOM 596 C GLY A 42 -11.649 -28.833 -11.308 1.00 0.00 C ATOM 597 O GLY A 42 -12.020 -28.955 -12.475 1.00 0.00 O ATOM 0 H GLY A 42 -11.563 -26.809 -9.078 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.529 -28.864 -9.358 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -13.582 -28.237 -10.611 1.00 0.00 H new ATOM 601 N PRO A 43 -10.429 -29.215 -10.902 1.00 0.00 N ATOM 602 CA PRO A 43 -9.442 -29.808 -11.810 1.00 0.00 C ATOM 603 C PRO A 43 -9.838 -31.209 -12.263 1.00 0.00 C ATOM 604 O PRO A 43 -10.918 -31.697 -11.928 1.00 0.00 O ATOM 605 CB PRO A 43 -8.167 -29.859 -10.965 1.00 0.00 C ATOM 606 CG PRO A 43 -8.649 -29.905 -9.556 1.00 0.00 C ATOM 607 CD PRO A 43 -9.919 -29.099 -9.526 1.00 0.00 C ATOM 0 HA PRO A 43 -9.337 -29.232 -12.729 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.566 -30.736 -11.207 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.540 -28.985 -11.141 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.831 -30.932 -9.239 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.906 -29.488 -8.876 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.629 -29.495 -8.800 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -9.730 -28.061 -9.254 1.00 0.00 H new ATOM 615 N SER A 44 -8.958 -31.851 -13.024 1.00 0.00 N ATOM 616 CA SER A 44 -9.218 -33.196 -13.525 1.00 0.00 C ATOM 617 C SER A 44 -8.738 -34.248 -12.530 1.00 0.00 C ATOM 618 O SER A 44 -7.600 -34.712 -12.600 1.00 0.00 O ATOM 619 CB SER A 44 -8.529 -33.402 -14.875 1.00 0.00 C ATOM 620 OG SER A 44 -8.630 -34.751 -15.298 1.00 0.00 O ATOM 0 H SER A 44 -8.059 -31.462 -13.307 1.00 0.00 H new ATOM 0 HA SER A 44 -10.295 -33.308 -13.654 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.981 -32.749 -15.621 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.479 -33.119 -14.798 1.00 0.00 H new ATOM 0 HG SER A 44 -8.183 -34.857 -16.164 1.00 0.00 H new ATOM 626 N SER A 45 -9.615 -34.621 -11.603 1.00 0.00 N ATOM 627 CA SER A 45 -9.280 -35.615 -10.590 1.00 0.00 C ATOM 628 C SER A 45 -7.891 -35.358 -10.014 1.00 0.00 C ATOM 629 O SER A 45 -7.112 -36.287 -9.804 1.00 0.00 O ATOM 630 CB SER A 45 -9.345 -37.023 -11.186 1.00 0.00 C ATOM 631 OG SER A 45 -10.686 -37.463 -11.309 1.00 0.00 O ATOM 0 H SER A 45 -10.562 -34.250 -11.533 1.00 0.00 H new ATOM 0 HA SER A 45 -10.009 -35.535 -9.783 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.866 -37.029 -12.165 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.788 -37.715 -10.554 1.00 0.00 H new ATOM 0 HG SER A 45 -10.701 -38.364 -11.694 1.00 0.00 H new ATOM 637 N GLY A 46 -7.589 -34.089 -9.759 1.00 0.00 N ATOM 638 CA GLY A 46 -6.294 -33.730 -9.209 1.00 0.00 C ATOM 639 C GLY A 46 -6.224 -33.937 -7.710 1.00 0.00 C ATOM 640 O GLY A 46 -6.501 -35.041 -7.244 1.00 0.00 O ATOM 0 H GLY A 46 -8.218 -33.303 -9.923 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.520 -34.326 -9.692 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.082 -32.686 -9.439 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 200 -7.063 -5.493 -5.368 1.00 0.00 ZN