USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 273 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 136:sc= 0.0171 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0946 USER MOD Single : A 8 ASN : amide:sc= -0.25 K(o=-0.25,f=-4.9!) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 18 CYS SG : rot 11:sc= 0.307 USER MOD Single : A 21 SER OG : rot 68:sc= 0.33 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0298 USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= -0.0171 (180deg=-0.194) USER MOD Single : A 30 THR OG1 : rot 72:sc= 0.453 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 33 THR OG1 : rot 128:sc= 0.991 USER MOD Single : A 35 SER OG : rot 25:sc= 0.168 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 16:sc= 0.757 USER MOD Single : A 41 SER OG : rot 23:sc= 0.134 USER MOD Single : A 42 SER OG : rot 59:sc= 0.572 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.230 -27.184 -1.837 1.00 0.00 N ATOM 2 CA GLY A 1 -12.562 -27.386 -2.376 1.00 0.00 C ATOM 3 C GLY A 1 -12.719 -26.803 -3.767 1.00 0.00 C ATOM 4 O GLY A 1 -12.150 -25.757 -4.076 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.299 -26.877 -0.846 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.696 -28.075 -1.887 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.738 -26.454 -2.391 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.780 -28.453 -2.406 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.294 -26.929 -1.709 1.00 0.00 H new ATOM 8 N SER A 2 -13.492 -27.483 -4.607 1.00 0.00 N ATOM 9 CA SER A 2 -13.718 -27.029 -5.975 1.00 0.00 C ATOM 10 C SER A 2 -14.811 -25.965 -6.020 1.00 0.00 C ATOM 11 O SER A 2 -15.682 -25.992 -6.890 1.00 0.00 O ATOM 12 CB SER A 2 -14.102 -28.210 -6.869 1.00 0.00 C ATOM 13 OG SER A 2 -15.239 -28.886 -6.361 1.00 0.00 O ATOM 0 H SER A 2 -13.972 -28.350 -4.365 1.00 0.00 H new ATOM 0 HA SER A 2 -12.792 -26.589 -6.344 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.308 -27.854 -7.879 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.264 -28.904 -6.940 1.00 0.00 H new ATOM 0 HG SER A 2 -15.465 -29.635 -6.951 1.00 0.00 H new ATOM 19 N SER A 3 -14.757 -25.030 -5.078 1.00 0.00 N ATOM 20 CA SER A 3 -15.744 -23.959 -5.007 1.00 0.00 C ATOM 21 C SER A 3 -15.431 -22.864 -6.022 1.00 0.00 C ATOM 22 O SER A 3 -14.624 -21.972 -5.761 1.00 0.00 O ATOM 23 CB SER A 3 -15.785 -23.367 -3.597 1.00 0.00 C ATOM 24 OG SER A 3 -16.195 -24.336 -2.648 1.00 0.00 O ATOM 0 H SER A 3 -14.040 -24.992 -4.353 1.00 0.00 H new ATOM 0 HA SER A 3 -16.720 -24.382 -5.244 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.799 -22.987 -3.330 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.470 -22.519 -3.575 1.00 0.00 H new ATOM 0 HG SER A 3 -16.211 -23.933 -1.755 1.00 0.00 H new ATOM 30 N GLY A 4 -16.076 -22.938 -7.182 1.00 0.00 N ATOM 31 CA GLY A 4 -15.853 -21.948 -8.220 1.00 0.00 C ATOM 32 C GLY A 4 -14.397 -21.541 -8.330 1.00 0.00 C ATOM 33 O GLY A 4 -13.523 -22.384 -8.529 1.00 0.00 O ATOM 0 H GLY A 4 -16.749 -23.666 -7.422 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.189 -22.348 -9.177 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.459 -21.066 -8.013 1.00 0.00 H new ATOM 37 N SER A 5 -14.136 -20.244 -8.200 1.00 0.00 N ATOM 38 CA SER A 5 -12.776 -19.725 -8.292 1.00 0.00 C ATOM 39 C SER A 5 -12.575 -18.556 -7.333 1.00 0.00 C ATOM 40 O SER A 5 -13.396 -17.640 -7.273 1.00 0.00 O ATOM 41 CB SER A 5 -12.472 -19.284 -9.724 1.00 0.00 C ATOM 42 OG SER A 5 -11.184 -18.700 -9.815 1.00 0.00 O ATOM 0 H SER A 5 -14.848 -19.534 -8.031 1.00 0.00 H new ATOM 0 HA SER A 5 -12.089 -20.523 -8.012 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.534 -20.142 -10.393 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.224 -18.567 -10.055 1.00 0.00 H new ATOM 0 HG SER A 5 -11.013 -18.428 -10.741 1.00 0.00 H new ATOM 48 N SER A 6 -11.477 -18.594 -6.585 1.00 0.00 N ATOM 49 CA SER A 6 -11.169 -17.540 -5.625 1.00 0.00 C ATOM 50 C SER A 6 -10.845 -16.232 -6.341 1.00 0.00 C ATOM 51 O SER A 6 -11.402 -15.182 -6.022 1.00 0.00 O ATOM 52 CB SER A 6 -9.993 -17.955 -4.740 1.00 0.00 C ATOM 53 OG SER A 6 -8.837 -18.216 -5.517 1.00 0.00 O ATOM 0 H SER A 6 -10.786 -19.343 -6.625 1.00 0.00 H new ATOM 0 HA SER A 6 -12.048 -17.384 -4.999 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.780 -17.166 -4.019 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.260 -18.844 -4.169 1.00 0.00 H new ATOM 0 HG SER A 6 -8.099 -18.478 -4.928 1.00 0.00 H new ATOM 59 N GLY A 7 -9.939 -16.304 -7.312 1.00 0.00 N ATOM 60 CA GLY A 7 -9.555 -15.120 -8.058 1.00 0.00 C ATOM 61 C GLY A 7 -8.356 -14.418 -7.454 1.00 0.00 C ATOM 62 O GLY A 7 -7.214 -14.813 -7.688 1.00 0.00 O ATOM 0 H GLY A 7 -9.464 -17.161 -7.595 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.328 -15.400 -9.087 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.397 -14.428 -8.094 1.00 0.00 H new ATOM 66 N ASN A 8 -8.614 -13.372 -6.676 1.00 0.00 N ATOM 67 CA ASN A 8 -7.546 -12.611 -6.038 1.00 0.00 C ATOM 68 C ASN A 8 -6.888 -13.423 -4.927 1.00 0.00 C ATOM 69 O ASN A 8 -7.374 -14.490 -4.553 1.00 0.00 O ATOM 70 CB ASN A 8 -8.093 -11.300 -5.472 1.00 0.00 C ATOM 71 CG ASN A 8 -7.017 -10.242 -5.318 1.00 0.00 C ATOM 72 OD1 ASN A 8 -6.191 -10.309 -4.407 1.00 0.00 O ATOM 73 ND2 ASN A 8 -7.022 -9.258 -6.210 1.00 0.00 N ATOM 0 H ASN A 8 -9.554 -13.032 -6.472 1.00 0.00 H new ATOM 0 HA ASN A 8 -6.793 -12.386 -6.794 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.877 -10.923 -6.129 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.553 -11.490 -4.502 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.322 -8.518 -6.157 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.726 -9.243 -6.948 1.00 0.00 H new ATOM 80 N GLY A 9 -5.780 -12.909 -4.402 1.00 0.00 N ATOM 81 CA GLY A 9 -5.074 -13.599 -3.338 1.00 0.00 C ATOM 82 C GLY A 9 -5.261 -12.931 -1.990 1.00 0.00 C ATOM 83 O GLY A 9 -6.283 -12.293 -1.742 1.00 0.00 O ATOM 0 H GLY A 9 -5.359 -12.027 -4.694 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.425 -14.629 -3.281 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.011 -13.637 -3.577 1.00 0.00 H new ATOM 87 N ALA A 10 -4.271 -13.079 -1.116 1.00 0.00 N ATOM 88 CA ALA A 10 -4.330 -12.484 0.214 1.00 0.00 C ATOM 89 C ALA A 10 -3.385 -11.293 0.326 1.00 0.00 C ATOM 90 O ALA A 10 -2.191 -11.456 0.580 1.00 0.00 O ATOM 91 CB ALA A 10 -3.998 -13.525 1.273 1.00 0.00 C ATOM 0 H ALA A 10 -3.418 -13.606 -1.305 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.346 -12.125 0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.046 -13.067 2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.716 -14.343 1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.994 -13.912 1.101 1.00 0.00 H new ATOM 97 N PHE A 11 -3.925 -10.094 0.133 1.00 0.00 N ATOM 98 CA PHE A 11 -3.129 -8.875 0.210 1.00 0.00 C ATOM 99 C PHE A 11 -2.029 -9.010 1.259 1.00 0.00 C ATOM 100 O PHE A 11 -2.304 -9.088 2.457 1.00 0.00 O ATOM 101 CB PHE A 11 -4.022 -7.678 0.543 1.00 0.00 C ATOM 102 CG PHE A 11 -5.413 -7.795 -0.012 1.00 0.00 C ATOM 103 CD1 PHE A 11 -6.383 -8.521 0.660 1.00 0.00 C ATOM 104 CD2 PHE A 11 -5.750 -7.179 -1.207 1.00 0.00 C ATOM 105 CE1 PHE A 11 -7.663 -8.631 0.153 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.030 -7.285 -1.719 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.987 -8.013 -1.039 1.00 0.00 C ATOM 0 H PHE A 11 -4.911 -9.941 -0.078 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.663 -8.713 -0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.080 -7.568 1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.560 -6.771 0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.135 -9.007 1.592 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.005 -6.610 -1.744 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.409 -9.199 0.688 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.281 -6.799 -2.650 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.987 -8.099 -1.439 1.00 0.00 H new ATOM 117 N PHE A 12 -0.782 -9.037 0.800 1.00 0.00 N ATOM 118 CA PHE A 12 0.360 -9.164 1.697 1.00 0.00 C ATOM 119 C PHE A 12 1.054 -7.819 1.888 1.00 0.00 C ATOM 120 O PHE A 12 1.465 -7.177 0.921 1.00 0.00 O ATOM 121 CB PHE A 12 1.355 -10.190 1.149 1.00 0.00 C ATOM 122 CG PHE A 12 2.768 -9.955 1.599 1.00 0.00 C ATOM 123 CD1 PHE A 12 3.614 -9.135 0.869 1.00 0.00 C ATOM 124 CD2 PHE A 12 3.251 -10.553 2.752 1.00 0.00 C ATOM 125 CE1 PHE A 12 4.915 -8.918 1.280 1.00 0.00 C ATOM 126 CE2 PHE A 12 4.551 -10.338 3.168 1.00 0.00 C ATOM 127 CZ PHE A 12 5.384 -9.519 2.432 1.00 0.00 C ATOM 0 H PHE A 12 -0.537 -8.973 -0.188 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.007 -9.505 2.665 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.044 -11.187 1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.321 -10.171 0.060 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.252 -8.660 -0.031 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.604 -11.194 3.332 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.565 -8.279 0.701 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.915 -10.810 4.068 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.400 -9.349 2.756 1.00 0.00 H new ATOM 137 N CYS A 13 1.180 -7.398 3.142 1.00 0.00 N ATOM 138 CA CYS A 13 1.823 -6.129 3.462 1.00 0.00 C ATOM 139 C CYS A 13 3.321 -6.190 3.177 1.00 0.00 C ATOM 140 O CYS A 13 3.983 -7.178 3.494 1.00 0.00 O ATOM 141 CB CYS A 13 1.585 -5.769 4.930 1.00 0.00 C ATOM 142 SG CYS A 13 2.244 -4.140 5.412 1.00 0.00 S ATOM 0 H CYS A 13 0.845 -7.917 3.954 1.00 0.00 H new ATOM 0 HA CYS A 13 1.383 -5.358 2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.513 -5.789 5.129 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.040 -6.534 5.559 1.00 0.00 H new ATOM 147 N ASN A 14 3.848 -5.128 2.578 1.00 0.00 N ATOM 148 CA ASN A 14 5.267 -5.061 2.251 1.00 0.00 C ATOM 149 C ASN A 14 6.080 -4.583 3.450 1.00 0.00 C ATOM 150 O ASN A 14 7.078 -5.201 3.821 1.00 0.00 O ATOM 151 CB ASN A 14 5.494 -4.125 1.062 1.00 0.00 C ATOM 152 CG ASN A 14 4.845 -4.637 -0.209 1.00 0.00 C ATOM 153 OD1 ASN A 14 4.874 -5.834 -0.496 1.00 0.00 O ATOM 154 ND2 ASN A 14 4.255 -3.730 -0.979 1.00 0.00 N ATOM 0 H ASN A 14 3.314 -4.302 2.309 1.00 0.00 H new ATOM 0 HA ASN A 14 5.600 -6.064 1.985 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.095 -3.139 1.298 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.565 -4.005 0.897 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.802 -4.015 -1.847 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.255 -2.748 -0.702 1.00 0.00 H new ATOM 161 N GLU A 15 5.645 -3.481 4.052 1.00 0.00 N ATOM 162 CA GLU A 15 6.333 -2.921 5.210 1.00 0.00 C ATOM 163 C GLU A 15 6.714 -4.019 6.200 1.00 0.00 C ATOM 164 O GLU A 15 7.817 -4.022 6.747 1.00 0.00 O ATOM 165 CB GLU A 15 5.451 -1.880 5.901 1.00 0.00 C ATOM 166 CG GLU A 15 5.526 -0.501 5.266 1.00 0.00 C ATOM 167 CD GLU A 15 6.801 0.238 5.624 1.00 0.00 C ATOM 168 OE1 GLU A 15 7.377 -0.058 6.691 1.00 0.00 O ATOM 169 OE2 GLU A 15 7.221 1.112 4.837 1.00 0.00 O ATOM 0 H GLU A 15 4.820 -2.958 3.758 1.00 0.00 H new ATOM 0 HA GLU A 15 7.246 -2.438 4.860 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.417 -2.223 5.883 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.744 -1.805 6.948 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.460 -0.600 4.183 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.667 0.089 5.585 1.00 0.00 H new ATOM 176 N CYS A 16 5.793 -4.949 6.425 1.00 0.00 N ATOM 177 CA CYS A 16 6.029 -6.052 7.349 1.00 0.00 C ATOM 178 C CYS A 16 5.598 -7.380 6.733 1.00 0.00 C ATOM 179 O CYS A 16 4.999 -7.412 5.657 1.00 0.00 O ATOM 180 CB CYS A 16 5.276 -5.817 8.659 1.00 0.00 C ATOM 181 SG CYS A 16 3.464 -5.922 8.505 1.00 0.00 S ATOM 0 H CYS A 16 4.875 -4.961 5.980 1.00 0.00 H new ATOM 0 HA CYS A 16 7.098 -6.098 7.555 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.610 -6.549 9.394 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.541 -4.833 9.046 1.00 0.00 H new ATOM 186 N ASP A 17 5.905 -8.473 7.422 1.00 0.00 N ATOM 187 CA ASP A 17 5.549 -9.804 6.944 1.00 0.00 C ATOM 188 C ASP A 17 4.196 -10.237 7.500 1.00 0.00 C ATOM 189 O ASP A 17 4.125 -10.975 8.483 1.00 0.00 O ATOM 190 CB ASP A 17 6.624 -10.817 7.340 1.00 0.00 C ATOM 191 CG ASP A 17 6.744 -10.975 8.843 1.00 0.00 C ATOM 192 OD1 ASP A 17 6.427 -10.010 9.569 1.00 0.00 O ATOM 193 OD2 ASP A 17 7.157 -12.064 9.294 1.00 0.00 O ATOM 0 H ASP A 17 6.400 -8.464 8.314 1.00 0.00 H new ATOM 0 HA ASP A 17 5.480 -9.766 5.857 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.391 -11.784 6.893 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.585 -10.501 6.933 1.00 0.00 H new ATOM 198 N CYS A 18 3.125 -9.772 6.865 1.00 0.00 N ATOM 199 CA CYS A 18 1.774 -10.109 7.298 1.00 0.00 C ATOM 200 C CYS A 18 0.836 -10.236 6.102 1.00 0.00 C ATOM 201 O CYS A 18 0.952 -9.492 5.128 1.00 0.00 O ATOM 202 CB CYS A 18 1.245 -9.048 8.264 1.00 0.00 C ATOM 203 SG CYS A 18 2.016 -9.090 9.900 1.00 0.00 S ATOM 0 H CYS A 18 3.167 -9.161 6.049 1.00 0.00 H new ATOM 0 HA CYS A 18 1.813 -11.070 7.811 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.401 -8.062 7.826 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.169 -9.179 8.378 1.00 0.00 H new ATOM 0 HG CYS A 18 3.053 -9.873 9.871 1.00 0.00 H new ATOM 209 N ARG A 19 -0.091 -11.185 6.181 1.00 0.00 N ATOM 210 CA ARG A 19 -1.046 -11.413 5.104 1.00 0.00 C ATOM 211 C ARG A 19 -2.453 -11.003 5.530 1.00 0.00 C ATOM 212 O ARG A 19 -2.775 -10.991 6.718 1.00 0.00 O ATOM 213 CB ARG A 19 -1.037 -12.884 4.687 1.00 0.00 C ATOM 214 CG ARG A 19 -0.003 -13.208 3.621 1.00 0.00 C ATOM 215 CD ARG A 19 -0.340 -14.500 2.893 1.00 0.00 C ATOM 216 NE ARG A 19 0.251 -15.666 3.544 1.00 0.00 N ATOM 217 CZ ARG A 19 1.508 -16.054 3.358 1.00 0.00 C ATOM 218 NH1 ARG A 19 2.302 -15.371 2.544 1.00 0.00 N ATOM 219 NH2 ARG A 19 1.973 -17.125 3.987 1.00 0.00 N ATOM 0 H ARG A 19 -0.201 -11.809 6.981 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.748 -10.800 4.253 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.847 -13.501 5.565 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.026 -13.154 4.316 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.051 -12.389 2.904 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.981 -13.294 4.081 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.423 -14.619 2.849 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.016 -14.440 1.865 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.333 -16.213 4.176 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.948 -14.546 2.060 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.267 -15.671 2.403 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.365 -17.652 4.614 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.938 -17.422 3.843 1.00 0.00 H new ATOM 233 N PHE A 20 -3.288 -10.667 4.552 1.00 0.00 N ATOM 234 CA PHE A 20 -4.660 -10.255 4.825 1.00 0.00 C ATOM 235 C PHE A 20 -5.598 -10.719 3.715 1.00 0.00 C ATOM 236 O PHE A 20 -5.215 -10.775 2.546 1.00 0.00 O ATOM 237 CB PHE A 20 -4.738 -8.734 4.972 1.00 0.00 C ATOM 238 CG PHE A 20 -3.814 -8.185 6.021 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.085 -8.371 7.367 1.00 0.00 C ATOM 240 CD2 PHE A 20 -2.675 -7.484 5.661 1.00 0.00 C ATOM 241 CE1 PHE A 20 -3.237 -7.866 8.335 1.00 0.00 C ATOM 242 CE2 PHE A 20 -1.823 -6.977 6.624 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.103 -7.169 7.962 1.00 0.00 C ATOM 0 H PHE A 20 -3.038 -10.672 3.563 1.00 0.00 H new ATOM 0 HA PHE A 20 -4.974 -10.720 5.760 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.502 -8.272 4.013 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.762 -8.453 5.218 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.969 -8.917 7.663 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.450 -7.332 4.616 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.460 -8.016 9.381 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.939 -6.431 6.330 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.437 -6.775 8.716 1.00 0.00 H new ATOM 253 N SER A 21 -6.829 -11.052 4.089 1.00 0.00 N ATOM 254 CA SER A 21 -7.822 -11.516 3.127 1.00 0.00 C ATOM 255 C SER A 21 -8.911 -10.467 2.922 1.00 0.00 C ATOM 256 O SER A 21 -10.084 -10.800 2.756 1.00 0.00 O ATOM 257 CB SER A 21 -8.446 -12.830 3.600 1.00 0.00 C ATOM 258 OG SER A 21 -9.390 -12.604 4.632 1.00 0.00 O ATOM 0 H SER A 21 -7.163 -11.009 5.052 1.00 0.00 H new ATOM 0 HA SER A 21 -7.319 -11.683 2.175 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.932 -13.328 2.761 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.664 -13.499 3.958 1.00 0.00 H new ATOM 0 HG SER A 21 -10.167 -12.132 4.267 1.00 0.00 H new ATOM 264 N GLU A 22 -8.512 -9.199 2.936 1.00 0.00 N ATOM 265 CA GLU A 22 -9.454 -8.101 2.752 1.00 0.00 C ATOM 266 C GLU A 22 -8.719 -6.773 2.596 1.00 0.00 C ATOM 267 O GLU A 22 -8.007 -6.337 3.500 1.00 0.00 O ATOM 268 CB GLU A 22 -10.420 -8.025 3.937 1.00 0.00 C ATOM 269 CG GLU A 22 -11.562 -7.045 3.728 1.00 0.00 C ATOM 270 CD GLU A 22 -12.361 -7.338 2.473 1.00 0.00 C ATOM 271 OE1 GLU A 22 -12.604 -8.530 2.190 1.00 0.00 O ATOM 272 OE2 GLU A 22 -12.744 -6.376 1.775 1.00 0.00 O ATOM 0 H GLU A 22 -7.544 -8.907 3.073 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.021 -8.292 1.841 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.833 -9.017 4.123 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.865 -7.738 4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.226 -7.077 4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.161 -6.033 3.671 1.00 0.00 H new ATOM 279 N GLU A 23 -8.896 -6.138 1.441 1.00 0.00 N ATOM 280 CA GLU A 23 -8.248 -4.861 1.166 1.00 0.00 C ATOM 281 C GLU A 23 -8.369 -3.920 2.361 1.00 0.00 C ATOM 282 O GLU A 23 -7.372 -3.393 2.853 1.00 0.00 O ATOM 283 CB GLU A 23 -8.862 -4.209 -0.074 1.00 0.00 C ATOM 284 CG GLU A 23 -7.956 -3.183 -0.735 1.00 0.00 C ATOM 285 CD GLU A 23 -8.454 -2.760 -2.103 1.00 0.00 C ATOM 286 OE1 GLU A 23 -9.012 -3.615 -2.822 1.00 0.00 O ATOM 287 OE2 GLU A 23 -8.286 -1.573 -2.454 1.00 0.00 O ATOM 0 H GLU A 23 -9.482 -6.487 0.682 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.191 -5.052 0.982 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -9.107 -4.985 -0.799 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.799 -3.727 0.206 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.879 -2.305 -0.093 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.952 -3.598 -0.830 1.00 0.00 H new ATOM 294 N ALA A 24 -9.598 -3.715 2.823 1.00 0.00 N ATOM 295 CA ALA A 24 -9.850 -2.839 3.961 1.00 0.00 C ATOM 296 C ALA A 24 -8.884 -3.132 5.103 1.00 0.00 C ATOM 297 O ALA A 24 -8.269 -2.221 5.658 1.00 0.00 O ATOM 298 CB ALA A 24 -11.289 -2.989 4.433 1.00 0.00 C ATOM 0 H ALA A 24 -10.435 -4.143 2.427 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.690 -1.810 3.639 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.464 -2.329 5.283 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.967 -2.723 3.622 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.468 -4.022 4.732 1.00 0.00 H new ATOM 304 N SER A 25 -8.755 -4.408 5.451 1.00 0.00 N ATOM 305 CA SER A 25 -7.866 -4.820 6.531 1.00 0.00 C ATOM 306 C SER A 25 -6.438 -4.352 6.268 1.00 0.00 C ATOM 307 O SER A 25 -5.780 -3.800 7.151 1.00 0.00 O ATOM 308 CB SER A 25 -7.895 -6.341 6.692 1.00 0.00 C ATOM 309 OG SER A 25 -9.188 -6.791 7.058 1.00 0.00 O ATOM 0 H SER A 25 -9.255 -5.175 5.001 1.00 0.00 H new ATOM 0 HA SER A 25 -8.217 -4.358 7.453 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.593 -6.814 5.758 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.173 -6.643 7.451 1.00 0.00 H new ATOM 0 HG SER A 25 -9.180 -7.766 7.153 1.00 0.00 H new ATOM 315 N LEU A 26 -5.964 -4.577 5.047 1.00 0.00 N ATOM 316 CA LEU A 26 -4.613 -4.179 4.665 1.00 0.00 C ATOM 317 C LEU A 26 -4.457 -2.663 4.717 1.00 0.00 C ATOM 318 O LEU A 26 -3.602 -2.140 5.432 1.00 0.00 O ATOM 319 CB LEU A 26 -4.288 -4.689 3.260 1.00 0.00 C ATOM 320 CG LEU A 26 -3.039 -4.101 2.605 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.783 -4.719 3.199 1.00 0.00 C ATOM 322 CD2 LEU A 26 -3.077 -4.311 1.098 1.00 0.00 C ATOM 0 H LEU A 26 -6.495 -5.033 4.305 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.915 -4.622 5.376 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.174 -5.772 3.306 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.142 -4.485 2.615 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.020 -3.029 2.802 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.904 -4.288 2.720 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.749 -4.516 4.269 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.794 -5.796 3.034 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.180 -3.886 0.649 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.121 -5.378 0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.958 -3.820 0.684 1.00 0.00 H new ATOM 334 N LYS A 27 -5.291 -1.961 3.956 1.00 0.00 N ATOM 335 CA LYS A 27 -5.249 -0.504 3.917 1.00 0.00 C ATOM 336 C LYS A 27 -5.286 0.079 5.326 1.00 0.00 C ATOM 337 O LYS A 27 -4.462 0.922 5.680 1.00 0.00 O ATOM 338 CB LYS A 27 -6.422 0.038 3.098 1.00 0.00 C ATOM 339 CG LYS A 27 -6.179 0.016 1.599 1.00 0.00 C ATOM 340 CD LYS A 27 -7.485 0.050 0.822 1.00 0.00 C ATOM 341 CE LYS A 27 -8.117 1.433 0.854 1.00 0.00 C ATOM 342 NZ LYS A 27 -7.338 2.417 0.052 1.00 0.00 N ATOM 0 H LYS A 27 -6.004 -2.378 3.358 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.314 -0.204 3.444 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.313 -0.549 3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.629 1.062 3.409 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.564 0.871 1.317 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.620 -0.881 1.333 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.302 -0.244 -0.212 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.179 -0.678 1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.135 1.376 0.470 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.185 1.778 1.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.917 3.265 -0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.476 2.682 0.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.077 1.992 -0.861 1.00 0.00 H new ATOM 356 N ARG A 28 -6.245 -0.376 6.125 1.00 0.00 N ATOM 357 CA ARG A 28 -6.389 0.102 7.495 1.00 0.00 C ATOM 358 C ARG A 28 -5.138 -0.208 8.312 1.00 0.00 C ATOM 359 O ARG A 28 -4.623 0.651 9.028 1.00 0.00 O ATOM 360 CB ARG A 28 -7.613 -0.537 8.154 1.00 0.00 C ATOM 361 CG ARG A 28 -7.894 -0.012 9.553 1.00 0.00 C ATOM 362 CD ARG A 28 -7.165 -0.827 10.611 1.00 0.00 C ATOM 363 NE ARG A 28 -7.678 -2.191 10.700 1.00 0.00 N ATOM 364 CZ ARG A 28 -7.153 -3.124 11.486 1.00 0.00 C ATOM 365 NH1 ARG A 28 -6.104 -2.841 12.247 1.00 0.00 N ATOM 366 NH2 ARG A 28 -7.676 -4.343 11.513 1.00 0.00 N ATOM 0 H ARG A 28 -6.934 -1.075 5.848 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.524 1.183 7.465 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.487 -0.361 7.526 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.468 -1.616 8.202 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.586 1.031 9.620 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.967 -0.041 9.745 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.101 -0.854 10.378 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.267 -0.337 11.580 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.484 -2.441 10.127 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.699 -1.905 12.229 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.703 -3.559 12.850 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.483 -4.565 10.929 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.271 -5.058 12.117 1.00 0.00 H new ATOM 380 N HIS A 29 -4.655 -1.441 8.201 1.00 0.00 N ATOM 381 CA HIS A 29 -3.464 -1.865 8.929 1.00 0.00 C ATOM 382 C HIS A 29 -2.271 -0.979 8.583 1.00 0.00 C ATOM 383 O HIS A 29 -1.579 -0.476 9.469 1.00 0.00 O ATOM 384 CB HIS A 29 -3.139 -3.325 8.612 1.00 0.00 C ATOM 385 CG HIS A 29 -1.687 -3.662 8.766 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.167 -4.247 9.900 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.645 -3.494 7.918 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.133 -4.423 9.745 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.475 -3.975 8.550 1.00 0.00 N ATOM 0 H HIS A 29 -5.070 -2.165 7.614 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.668 -1.769 9.996 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.725 -3.970 9.267 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.448 -3.544 7.590 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.702 -4.504 10.729 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.687 -3.062 6.929 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.803 -4.859 10.472 1.00 0.00 H new ATOM 397 N THR A 30 -2.036 -0.791 7.288 1.00 0.00 N ATOM 398 CA THR A 30 -0.927 0.033 6.824 1.00 0.00 C ATOM 399 C THR A 30 -1.044 1.459 7.348 1.00 0.00 C ATOM 400 O THR A 30 -0.043 2.159 7.503 1.00 0.00 O ATOM 401 CB THR A 30 -0.857 0.067 5.286 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.825 -1.267 4.767 1.00 0.00 O ATOM 403 CG2 THR A 30 0.374 0.828 4.817 1.00 0.00 C ATOM 0 H THR A 30 -2.599 -1.199 6.542 1.00 0.00 H new ATOM 0 HA THR A 30 -0.014 -0.419 7.212 1.00 0.00 H new ATOM 0 HB THR A 30 -1.745 0.579 4.916 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.707 -1.681 4.874 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.402 0.839 3.727 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.332 1.852 5.189 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.271 0.340 5.198 1.00 0.00 H new ATOM 411 N LEU A 31 -2.273 1.885 7.620 1.00 0.00 N ATOM 412 CA LEU A 31 -2.521 3.230 8.129 1.00 0.00 C ATOM 413 C LEU A 31 -2.321 3.287 9.640 1.00 0.00 C ATOM 414 O LEU A 31 -1.728 4.231 10.161 1.00 0.00 O ATOM 415 CB LEU A 31 -3.941 3.676 7.774 1.00 0.00 C ATOM 416 CG LEU A 31 -4.204 3.965 6.296 1.00 0.00 C ATOM 417 CD1 LEU A 31 -5.692 3.880 5.992 1.00 0.00 C ATOM 418 CD2 LEU A 31 -3.658 5.333 5.915 1.00 0.00 C ATOM 0 H LEU A 31 -3.113 1.319 7.497 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.806 3.906 7.661 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.636 2.903 8.102 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.172 4.575 8.346 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.689 3.211 5.701 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.860 4.089 4.935 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.055 2.879 6.226 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.229 4.611 6.596 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.854 5.522 4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.145 6.100 6.517 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.583 5.359 6.095 1.00 0.00 H new ATOM 430 N GLN A 32 -2.817 2.269 10.336 1.00 0.00 N ATOM 431 CA GLN A 32 -2.690 2.203 11.787 1.00 0.00 C ATOM 432 C GLN A 32 -1.340 1.618 12.190 1.00 0.00 C ATOM 433 O GLN A 32 -0.549 2.268 12.875 1.00 0.00 O ATOM 434 CB GLN A 32 -3.821 1.362 12.381 1.00 0.00 C ATOM 435 CG GLN A 32 -5.201 1.964 12.172 1.00 0.00 C ATOM 436 CD GLN A 32 -5.556 2.992 13.227 1.00 0.00 C ATOM 437 OE1 GLN A 32 -4.944 4.058 13.303 1.00 0.00 O ATOM 438 NE2 GLN A 32 -6.550 2.678 14.050 1.00 0.00 N ATOM 0 H GLN A 32 -3.310 1.479 9.919 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.757 3.218 12.179 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.796 0.368 11.935 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.647 1.236 13.450 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.244 2.430 11.187 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.945 1.168 12.181 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -7.030 1.784 13.952 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.833 3.331 14.780 1.00 0.00 H new ATOM 447 N THR A 33 -1.082 0.387 11.759 1.00 0.00 N ATOM 448 CA THR A 33 0.172 -0.286 12.076 1.00 0.00 C ATOM 449 C THR A 33 1.370 0.557 11.654 1.00 0.00 C ATOM 450 O THR A 33 2.317 0.735 12.420 1.00 0.00 O ATOM 451 CB THR A 33 0.259 -1.662 11.390 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.815 -2.499 11.834 1.00 0.00 O ATOM 453 CG2 THR A 33 1.590 -2.334 11.692 1.00 0.00 C ATOM 0 H THR A 33 -1.724 -0.164 11.190 1.00 0.00 H new ATOM 0 HA THR A 33 0.192 -0.425 13.157 1.00 0.00 H new ATOM 0 HB THR A 33 0.182 -1.512 10.313 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.285 -2.868 11.057 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.628 -3.304 11.197 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.405 -1.708 11.327 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.692 -2.472 12.768 1.00 0.00 H new ATOM 461 N HIS A 34 1.323 1.073 10.430 1.00 0.00 N ATOM 462 CA HIS A 34 2.405 1.898 9.906 1.00 0.00 C ATOM 463 C HIS A 34 1.964 3.353 9.774 1.00 0.00 C ATOM 464 O HIS A 34 0.900 3.642 9.228 1.00 0.00 O ATOM 465 CB HIS A 34 2.868 1.369 8.548 1.00 0.00 C ATOM 466 CG HIS A 34 3.123 -0.107 8.536 1.00 0.00 C ATOM 467 ND1 HIS A 34 3.983 -0.729 9.416 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.623 -1.086 7.745 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.003 -2.026 9.166 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.186 -2.269 8.157 1.00 0.00 N ATOM 0 H HIS A 34 0.547 0.934 9.783 1.00 0.00 H new ATOM 0 HA HIS A 34 3.237 1.850 10.609 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.113 1.605 7.798 1.00 0.00 H new ATOM 0 HB3 HIS A 34 3.780 1.889 8.256 1.00 0.00 H new ATOM 0 HD1 HIS A 34 4.520 -0.261 10.146 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.914 -0.960 6.940 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.588 -2.763 9.697 1.00 0.00 H new ATOM 478 N SER A 35 2.790 4.265 10.278 1.00 0.00 N ATOM 479 CA SER A 35 2.483 5.689 10.221 1.00 0.00 C ATOM 480 C SER A 35 3.754 6.512 10.034 1.00 0.00 C ATOM 481 O SER A 35 4.855 5.965 9.958 1.00 0.00 O ATOM 482 CB SER A 35 1.761 6.128 11.497 1.00 0.00 C ATOM 483 OG SER A 35 0.369 5.875 11.408 1.00 0.00 O ATOM 0 H SER A 35 3.677 4.043 10.730 1.00 0.00 H new ATOM 0 HA SER A 35 1.830 5.861 9.365 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.176 5.598 12.354 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.930 7.191 11.667 1.00 0.00 H new ATOM 0 HG SER A 35 0.209 5.143 10.776 1.00 0.00 H new ATOM 489 N ASP A 36 3.593 7.828 9.961 1.00 0.00 N ATOM 490 CA ASP A 36 4.727 8.728 9.783 1.00 0.00 C ATOM 491 C ASP A 36 4.310 10.178 10.007 1.00 0.00 C ATOM 492 O ASP A 36 3.326 10.648 9.434 1.00 0.00 O ATOM 493 CB ASP A 36 5.321 8.565 8.383 1.00 0.00 C ATOM 494 CG ASP A 36 6.515 9.470 8.152 1.00 0.00 C ATOM 495 OD1 ASP A 36 7.600 9.171 8.694 1.00 0.00 O ATOM 496 OD2 ASP A 36 6.365 10.478 7.430 1.00 0.00 O ATOM 0 H ASP A 36 2.689 8.296 10.022 1.00 0.00 H new ATOM 0 HA ASP A 36 5.485 8.468 10.522 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.622 7.527 8.238 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.555 8.782 7.639 1.00 0.00 H new ATOM 501 N LYS A 37 5.064 10.883 10.844 1.00 0.00 N ATOM 502 CA LYS A 37 4.774 12.280 11.144 1.00 0.00 C ATOM 503 C LYS A 37 5.560 13.209 10.225 1.00 0.00 C ATOM 504 O LYS A 37 5.049 14.237 9.780 1.00 0.00 O ATOM 505 CB LYS A 37 5.107 12.589 12.605 1.00 0.00 C ATOM 506 CG LYS A 37 6.556 12.314 12.970 1.00 0.00 C ATOM 507 CD LYS A 37 6.932 12.968 14.289 1.00 0.00 C ATOM 508 CE LYS A 37 7.115 14.470 14.135 1.00 0.00 C ATOM 509 NZ LYS A 37 7.316 15.142 15.449 1.00 0.00 N ATOM 0 H LYS A 37 5.881 10.509 11.327 1.00 0.00 H new ATOM 0 HA LYS A 37 3.710 12.448 10.977 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.883 13.637 12.806 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.460 11.995 13.250 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.717 11.238 13.037 1.00 0.00 H new ATOM 0 HG3 LYS A 37 7.208 12.685 12.180 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.157 12.769 15.029 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.854 12.525 14.666 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.972 14.667 13.491 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.241 14.894 13.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.437 16.164 15.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.487 14.975 16.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.165 14.756 15.910 1.00 0.00 H new ATOM 523 N SER A 38 6.806 12.839 9.942 1.00 0.00 N ATOM 524 CA SER A 38 7.663 13.641 9.078 1.00 0.00 C ATOM 525 C SER A 38 8.775 12.788 8.474 1.00 0.00 C ATOM 526 O SER A 38 9.663 12.313 9.181 1.00 0.00 O ATOM 527 CB SER A 38 8.269 14.806 9.863 1.00 0.00 C ATOM 528 OG SER A 38 7.295 15.800 10.132 1.00 0.00 O ATOM 0 H SER A 38 7.243 11.989 10.299 1.00 0.00 H new ATOM 0 HA SER A 38 7.051 14.038 8.268 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.687 14.439 10.800 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.092 15.242 9.296 1.00 0.00 H new ATOM 0 HG SER A 38 6.400 15.429 9.987 1.00 0.00 H new ATOM 534 N GLY A 39 8.718 12.597 7.159 1.00 0.00 N ATOM 535 CA GLY A 39 9.725 11.802 6.481 1.00 0.00 C ATOM 536 C GLY A 39 9.150 10.993 5.335 1.00 0.00 C ATOM 537 O GLY A 39 8.877 9.800 5.464 1.00 0.00 O ATOM 0 H GLY A 39 7.993 12.979 6.552 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.507 12.459 6.101 1.00 0.00 H new ATOM 0 HA3 GLY A 39 10.195 11.128 7.198 1.00 0.00 H new ATOM 541 N PRO A 40 8.956 11.650 4.181 1.00 0.00 N ATOM 542 CA PRO A 40 8.406 11.004 2.985 1.00 0.00 C ATOM 543 C PRO A 40 9.378 10.006 2.367 1.00 0.00 C ATOM 544 O PRO A 40 9.003 8.879 2.044 1.00 0.00 O ATOM 545 CB PRO A 40 8.162 12.175 2.030 1.00 0.00 C ATOM 546 CG PRO A 40 9.125 13.226 2.465 1.00 0.00 C ATOM 547 CD PRO A 40 9.259 13.073 3.955 1.00 0.00 C ATOM 0 HA PRO A 40 7.510 10.426 3.210 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.335 11.884 0.994 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.133 12.530 2.093 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.089 13.101 1.972 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.761 14.220 2.206 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.262 13.329 4.297 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.565 13.721 4.489 1.00 0.00 H new ATOM 555 N SER A 41 10.629 10.426 2.206 1.00 0.00 N ATOM 556 CA SER A 41 11.654 9.569 1.623 1.00 0.00 C ATOM 557 C SER A 41 11.608 8.173 2.235 1.00 0.00 C ATOM 558 O SER A 41 11.607 8.018 3.456 1.00 0.00 O ATOM 559 CB SER A 41 13.040 10.184 1.830 1.00 0.00 C ATOM 560 OG SER A 41 13.309 10.383 3.207 1.00 0.00 O ATOM 0 H SER A 41 10.957 11.355 2.471 1.00 0.00 H new ATOM 0 HA SER A 41 11.457 9.484 0.554 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.799 9.531 1.399 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.101 11.136 1.303 1.00 0.00 H new ATOM 0 HG SER A 41 12.753 9.777 3.740 1.00 0.00 H new ATOM 566 N SER A 42 11.569 7.158 1.377 1.00 0.00 N ATOM 567 CA SER A 42 11.519 5.774 1.832 1.00 0.00 C ATOM 568 C SER A 42 12.522 4.914 1.068 1.00 0.00 C ATOM 569 O SER A 42 13.377 4.261 1.665 1.00 0.00 O ATOM 570 CB SER A 42 10.108 5.209 1.656 1.00 0.00 C ATOM 571 OG SER A 42 9.155 5.987 2.360 1.00 0.00 O ATOM 0 H SER A 42 11.571 7.269 0.363 1.00 0.00 H new ATOM 0 HA SER A 42 11.782 5.755 2.890 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.852 5.186 0.597 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.078 4.180 2.014 1.00 0.00 H new ATOM 0 HG SER A 42 9.177 6.909 2.029 1.00 0.00 H new ATOM 577 N GLY A 43 12.409 4.920 -0.257 1.00 0.00 N ATOM 578 CA GLY A 43 13.312 4.138 -1.081 1.00 0.00 C ATOM 579 C GLY A 43 13.134 2.646 -0.880 1.00 0.00 C ATOM 580 O GLY A 43 13.674 1.867 -1.665 1.00 0.00 O ATOM 0 H GLY A 43 11.709 5.452 -0.774 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.146 4.383 -2.130 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.341 4.413 -0.849 1.00 0.00 H new TER 584 GLY A 43 HETATM 585 ZN ZN A 201 2.387 -4.029 7.781 1.00 0.00 ZN